REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o1u_1_B DATA FIRST_RESID 87 DATA SEQUENCE KLIINSLYKN KEIFLRELIS NASDALDKIR LISLTDENAL AGNEELTVKI DATA SEQUENCE KCDKEKNLLH VTDTGVGMTR EELVKNLGTX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX VGFYSAFLVA DKVIVTSKHN NDTQHIWESD SNEFSVIADP DATA SEQUENCE RGNTLGRGTT ITLVLKEEAS DYLELDTIKN LVKKYSQFIN FPIYVWSSKT DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXVWDWELM DATA SEQUENCE NDIKPIWQRP SKEVEDDEYK AFYKSFSKES DDPMAYIHFT AEGEVTFKSI DATA SEQUENCE LFVPTSAXXX XXXXXXXXXX XYIKLYVRRV FITDDFHDMM PKYLNFVKGV DATA SEQUENCE VDSDDLPLNV SRETLQQHKL LKVIRKKLVR KTLDMIKKIA DEKYNDTFWK DATA SEQUENCE EFGTNIKLGV IEDHSNRTRL AKLLRFQSSH HPSDITSLDQ YVERMKEKQD DATA SEQUENCE KIYFMAGSSR KEAESSPFVE RLLKKGYEVI YLTEPVDEYC IQALPEFDGK DATA SEQUENCE RFQNVAKEGV KFDESEKTKE SREAIEKEFE PLLNWMKDKA LKDKIEKAVV DATA SEQUENCE SQRLTESPCA LVASQYGWSG NMERIMKAQA YQTGKDISTN YYASQKKTFE DATA SEQUENCE INPRHPLIKD MLRRVKEDED DKTVSDLAVV LFETATLRSG YLLPDTKAYG DATA SEQUENCE DRIERMLRLS LNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.624 176.600 0.040 0.000 0.988 87 K CA 0.000 56.321 56.287 0.057 0.000 0.838 87 K CB 0.000 32.514 32.500 0.023 0.000 1.064 88 L N 1.141 122.395 121.223 0.051 0.000 3.519 88 L HA 0.429 4.785 4.340 0.027 0.000 0.323 88 L C 0.816 177.718 176.870 0.053 0.000 1.289 88 L CA -0.113 54.747 54.840 0.033 0.000 1.039 88 L CB 0.365 42.431 42.059 0.013 0.000 1.438 88 L HN 0.211 nan 8.230 nan 0.000 0.619 89 I N -1.134 119.493 120.570 0.095 0.000 4.433 89 I HA 0.040 4.226 4.170 0.027 0.000 0.322 89 I C 2.050 178.231 176.117 0.106 0.000 1.284 89 I CA 0.162 61.533 61.300 0.119 0.000 1.269 89 I CB 0.526 38.647 38.000 0.202 0.000 1.219 89 I HN 0.077 nan 8.210 nan 0.000 0.436 90 I N 1.620 122.246 120.570 0.094 0.000 2.248 90 I HA -0.295 3.891 4.170 0.027 0.000 0.248 90 I C 1.407 177.565 176.117 0.069 0.000 1.107 90 I CA 1.670 63.008 61.300 0.063 0.000 1.373 90 I CB -0.388 37.638 38.000 0.044 0.000 1.055 90 I HN 0.273 nan 8.210 nan 0.000 0.418 91 N N -0.261 118.475 118.700 0.059 0.000 2.467 91 N HA 0.060 4.816 4.740 0.027 0.000 0.278 91 N C 0.543 176.074 175.510 0.035 0.000 1.306 91 N CA 0.437 53.521 53.050 0.056 0.000 0.905 91 N CB 0.334 38.821 38.487 -0.000 0.000 1.236 91 N HN 0.322 nan 8.380 nan 0.000 0.509 92 S N -2.181 113.579 115.700 0.099 0.000 3.102 92 S HA 0.345 4.832 4.470 0.027 0.000 0.265 92 S C 0.205 174.901 174.600 0.159 0.000 1.072 92 S CA -0.266 57.997 58.200 0.105 0.000 0.946 92 S CB 0.781 64.008 63.200 0.045 0.000 0.901 92 S HN 0.039 nan 8.310 nan 0.000 0.437 93 L N 0.079 121.378 121.223 0.128 0.000 0.000 93 L HA 0.950 5.306 4.340 0.027 0.000 0.000 93 L C -0.387 176.542 176.870 0.099 0.000 0.000 93 L CA -1.134 53.772 54.840 0.109 0.000 0.000 93 L CB 1.153 43.264 42.059 0.086 0.000 0.000 93 L HN 0.618 nan 8.230 nan 0.000 0.000 94 Y N -0.446 nan 120.300 nan 0.000 0.000 94 Y HA 0.296 4.862 4.550 0.027 0.000 0.000 94 Y C 0.007 175.943 175.900 0.060 0.000 0.000 94 Y CA -0.812 57.320 58.100 0.053 0.000 0.000 94 Y CB 0.388 38.873 38.460 0.041 0.000 0.000 94 Y HN 0.296 nan 8.280 nan 0.000 0.000 95 K N 0.717 121.172 120.400 0.092 0.000 1.965 95 K HA 0.015 4.351 4.320 0.027 0.000 0.214 95 K C -0.501 176.099 176.600 0.001 0.000 1.046 95 K CA 2.145 58.428 56.287 -0.006 0.000 0.944 95 K CB -0.391 32.175 32.500 0.109 0.000 0.726 95 K HN 0.621 nan 8.250 nan 0.000 0.441 96 N N 1.204 119.938 118.700 0.056 0.000 2.663 96 N HA 0.066 4.822 4.740 0.027 0.000 0.250 96 N C -0.132 175.422 175.510 0.074 0.000 1.129 96 N CA -0.026 53.062 53.050 0.063 0.000 0.995 96 N CB 0.896 39.414 38.487 0.052 0.000 1.324 96 N HN 0.392 nan 8.380 nan 0.000 0.512 97 K N 0.445 120.897 120.400 0.086 0.000 2.335 97 K HA 0.027 4.364 4.320 0.027 0.000 0.195 97 K C 0.673 177.390 176.600 0.194 0.000 1.058 97 K CA 0.422 56.780 56.287 0.118 0.000 0.988 97 K CB 0.234 32.790 32.500 0.095 0.000 0.880 97 K HN 0.376 nan 8.250 nan 0.000 0.513 98 E N 2.264 122.612 120.200 0.247 0.000 2.437 98 E HA 0.039 4.405 4.350 0.027 0.000 0.189 98 E C 1.504 178.183 176.600 0.132 0.000 1.054 98 E CA -0.110 56.503 56.400 0.355 0.000 0.874 98 E CB -0.300 29.677 29.700 0.461 0.000 1.011 98 E HN 0.602 nan 8.360 nan 0.000 0.474 99 I N -1.208 119.367 120.570 0.009 0.000 3.550 99 I HA 0.022 4.209 4.170 0.027 0.000 0.295 99 I C 1.719 177.673 176.117 -0.270 0.000 1.291 99 I CA -0.171 60.954 61.300 -0.292 0.000 1.298 99 I CB -0.706 37.169 38.000 -0.208 0.000 1.026 99 I HN 0.043 nan 8.210 nan 0.000 0.491 100 F N 0.200 120.010 119.950 -0.233 0.000 2.234 100 F HA -0.035 4.509 4.527 0.027 0.000 0.299 100 F C 1.866 177.541 175.800 -0.209 0.000 1.087 100 F CA 0.790 58.650 58.000 -0.233 0.000 1.340 100 F CB -0.666 38.165 39.000 -0.280 0.000 1.031 100 F HN 0.126 nan 8.300 nan 0.000 0.500 101 L N 1.090 121.590 121.223 -1.204 0.000 2.109 101 L HA 0.052 4.409 4.340 0.027 0.000 0.207 101 L C 2.754 179.372 176.870 -0.420 0.000 1.086 101 L CA 1.367 55.703 54.840 -0.838 0.000 0.760 101 L CB -0.859 40.696 42.059 -0.840 0.000 0.910 101 L HN 0.233 nan 8.230 nan 0.000 0.437 102 R N -0.604 119.578 120.500 -0.530 0.000 2.081 102 R HA -0.151 4.205 4.340 0.027 0.000 0.235 102 R C 1.882 178.039 176.300 -0.239 0.000 1.131 102 R CA 1.555 57.384 56.100 -0.451 0.000 0.960 102 R CB -0.059 29.704 30.300 -0.896 0.000 0.856 102 R HN 0.370 nan 8.270 nan 0.000 0.436 103 E N 0.565 120.631 120.200 -0.223 0.000 2.152 103 E HA -0.128 4.239 4.350 0.027 0.000 0.192 103 E C 2.075 178.640 176.600 -0.059 0.000 0.983 103 E CA 0.757 57.092 56.400 -0.109 0.000 0.818 103 E CB -0.027 29.628 29.700 -0.075 0.000 0.758 103 E HN 0.441 nan 8.360 nan 0.000 0.467 104 L N 0.210 121.383 121.223 -0.083 0.000 2.179 104 L HA 0.011 4.367 4.340 0.027 0.000 0.208 104 L C 2.430 179.280 176.870 -0.032 0.000 1.096 104 L CA 0.494 55.316 54.840 -0.030 0.000 0.779 104 L CB -0.216 41.825 42.059 -0.031 0.000 0.922 104 L HN 0.049 nan 8.230 nan 0.000 0.443 105 I N -0.987 119.550 120.570 -0.056 0.000 2.286 105 I HA -0.262 3.924 4.170 0.027 0.000 0.245 105 I C 2.817 178.931 176.117 -0.006 0.000 1.104 105 I CA 1.077 62.364 61.300 -0.022 0.000 1.397 105 I CB -0.154 37.842 38.000 -0.008 0.000 1.072 105 I HN 0.182 nan 8.210 nan 0.000 0.417 106 S N 1.155 116.846 115.700 -0.015 0.000 2.359 106 S HA -0.208 4.279 4.470 0.027 0.000 0.224 106 S C 1.862 176.453 174.600 -0.014 0.000 1.035 106 S CA 1.938 60.136 58.200 -0.003 0.000 1.018 106 S CB -0.282 62.907 63.200 -0.018 0.000 0.876 106 S HN 0.394 nan 8.310 nan 0.000 0.448 107 N N 1.750 120.439 118.700 -0.019 0.000 2.120 107 N HA 0.030 4.786 4.740 0.027 0.000 0.188 107 N C 1.880 177.360 175.510 -0.050 0.000 1.024 107 N CA 1.394 54.427 53.050 -0.028 0.000 0.852 107 N CB -0.947 37.538 38.487 -0.004 0.000 1.003 107 N HN 0.501 nan 8.380 nan 0.000 0.424 108 A N 0.087 122.878 122.820 -0.048 0.000 1.902 108 A HA -0.139 4.198 4.320 0.027 0.000 0.217 108 A C 2.431 179.931 177.584 -0.140 0.000 1.181 108 A CA 2.016 54.003 52.037 -0.082 0.000 0.623 108 A CB -1.014 17.950 19.000 -0.060 0.000 0.818 108 A HN 0.327 nan 8.150 nan 0.000 0.443 109 S N -0.414 115.236 115.700 -0.082 0.000 2.382 109 S HA -0.181 4.306 4.470 0.027 0.000 0.228 109 S C 1.628 176.191 174.600 -0.062 0.000 1.027 109 S CA 1.681 59.853 58.200 -0.046 0.000 0.991 109 S CB -0.522 62.754 63.200 0.126 0.000 0.823 109 S HN 0.563 nan 8.310 nan 0.000 0.469 110 D N 1.298 121.662 120.400 -0.060 0.000 2.117 110 D HA 0.037 4.694 4.640 0.027 0.000 0.198 110 D C 2.218 178.473 176.300 -0.075 0.000 0.982 110 D CA 1.274 55.236 54.000 -0.064 0.000 0.828 110 D CB -0.615 40.151 40.800 -0.057 0.000 0.967 110 D HN 0.494 nan 8.370 nan 0.000 0.464 111 A N 0.567 123.323 122.820 -0.108 0.000 1.930 111 A HA -0.087 4.249 4.320 0.027 0.000 0.217 111 A C 2.379 179.862 177.584 -0.169 0.000 1.175 111 A CA 0.783 52.753 52.037 -0.112 0.000 0.627 111 A CB -0.681 18.252 19.000 -0.111 0.000 0.815 111 A HN 0.182 nan 8.150 nan 0.000 0.443 112 L N -0.698 120.327 121.223 -0.330 0.000 2.056 112 L HA -0.172 4.185 4.340 0.027 0.000 0.207 112 L C 2.168 178.853 176.870 -0.308 0.000 1.078 112 L CA 1.377 55.862 54.840 -0.591 0.000 0.749 112 L CB -0.571 40.622 42.059 -1.444 0.000 0.901 112 L HN 0.272 nan 8.230 nan 0.000 0.433 113 D N 0.085 120.446 120.400 -0.066 0.000 2.123 113 D HA -0.223 4.433 4.640 0.027 0.000 0.196 113 D C 2.139 178.540 176.300 0.168 0.000 0.992 113 D CA 1.270 55.421 54.000 0.252 0.000 0.833 113 D CB 0.049 40.943 40.800 0.156 0.000 0.954 113 D HN 0.190 nan 8.370 nan 0.000 0.455 114 K N -0.103 120.337 120.400 0.067 0.000 2.062 114 K HA -0.094 4.242 4.320 0.027 0.000 0.205 114 K C 2.085 178.704 176.600 0.032 0.000 1.051 114 K CA 0.476 56.798 56.287 0.058 0.000 0.941 114 K CB -0.104 32.414 32.500 0.031 0.000 0.719 114 K HN -0.002 nan 8.250 nan 0.000 0.440 115 I N 1.382 121.950 120.570 -0.004 0.000 2.394 115 I HA -0.163 4.024 4.170 0.027 0.000 0.251 115 I C 2.226 178.351 176.117 0.012 0.000 1.136 115 I CA 1.213 62.501 61.300 -0.020 0.000 1.425 115 I CB -0.192 37.770 38.000 -0.062 0.000 1.079 115 I HN 0.100 nan 8.210 nan 0.000 0.425 116 R N 0.022 120.555 120.500 0.055 0.000 2.115 116 R HA -0.106 4.251 4.340 0.027 0.000 0.230 116 R C 2.322 178.664 176.300 0.070 0.000 1.111 116 R CA 1.324 57.481 56.100 0.094 0.000 0.976 116 R CB -0.303 30.117 30.300 0.200 0.000 0.870 116 R HN 0.459 nan 8.270 nan 0.000 0.445 117 L N 0.574 121.838 121.223 0.067 0.000 2.109 117 L HA -0.086 4.271 4.340 0.027 0.000 0.207 117 L C 1.980 178.856 176.870 0.011 0.000 1.086 117 L CA 1.093 55.950 54.840 0.029 0.000 0.760 117 L CB -0.024 42.056 42.059 0.035 0.000 0.910 117 L HN 0.254 nan 8.230 nan 0.000 0.437 118 I N -0.679 119.900 120.570 0.015 0.000 2.353 118 I HA -0.234 3.952 4.170 0.027 0.000 0.248 118 I C 2.596 178.715 176.117 0.003 0.000 1.119 118 I CA 1.211 62.514 61.300 0.006 0.000 1.417 118 I CB -0.319 37.681 38.000 0.001 0.000 1.078 118 I HN 0.350 nan 8.210 nan 0.000 0.421 119 S N 1.255 116.959 115.700 0.007 0.000 2.507 119 S HA -0.049 4.437 4.470 0.027 0.000 0.235 119 S C 1.862 176.467 174.600 0.008 0.000 0.988 119 S CA 0.643 58.847 58.200 0.007 0.000 0.944 119 S CB -0.640 62.569 63.200 0.014 0.000 0.762 119 S HN 0.436 nan 8.310 nan 0.000 0.526 120 L N 1.593 122.820 121.223 0.006 0.000 2.109 120 L HA -0.026 4.331 4.340 0.027 0.000 0.207 120 L C 3.052 179.922 176.870 0.000 0.000 1.086 120 L CA 1.592 56.433 54.840 0.002 0.000 0.760 120 L CB -1.160 40.894 42.059 -0.009 0.000 0.910 120 L HN 0.594 nan 8.230 nan 0.000 0.437 121 T N -5.059 109.496 114.554 0.000 0.000 3.037 121 T HA 0.011 4.378 4.350 0.027 0.000 0.252 121 T C 0.434 175.136 174.700 0.003 0.000 1.073 121 T CA -0.121 61.980 62.100 0.002 0.000 1.091 121 T CB 0.051 68.921 68.868 0.003 0.000 0.935 121 T HN 0.043 nan 8.240 nan 0.000 0.488 122 D N 0.826 121.227 120.400 0.002 0.000 2.425 122 D HA 0.278 4.934 4.640 0.027 0.000 0.240 122 D C 0.907 177.207 176.300 -0.000 0.000 1.080 122 D CA -0.515 53.486 54.000 0.001 0.000 0.836 122 D CB 1.498 42.297 40.800 -0.002 0.000 1.125 122 D HN -0.116 nan 8.370 nan 0.000 0.525 123 E N 2.438 122.639 120.200 0.001 0.000 2.208 123 E HA -0.077 4.290 4.350 0.027 0.000 0.193 123 E C 0.527 177.126 176.600 -0.002 0.000 0.988 123 E CA 0.577 56.978 56.400 0.001 0.000 0.828 123 E CB 0.099 29.801 29.700 0.003 0.000 0.763 123 E HN 0.473 nan 8.360 nan 0.000 0.478 124 N N 0.726 119.423 118.700 -0.005 0.000 2.449 124 N HA 0.050 4.807 4.740 0.027 0.000 0.191 124 N C 1.217 176.716 175.510 -0.018 0.000 1.161 124 N CA 0.536 53.581 53.050 -0.009 0.000 0.863 124 N CB 0.145 38.628 38.487 -0.007 0.000 0.980 124 N HN 0.095 nan 8.380 nan 0.000 0.458 125 A N 0.555 123.363 122.820 -0.020 0.000 1.855 125 A HA 0.026 4.363 4.320 0.027 0.000 0.215 125 A C 1.371 178.930 177.584 -0.041 0.000 1.191 125 A CA 0.726 52.743 52.037 -0.035 0.000 0.613 125 A CB -0.406 18.578 19.000 -0.026 0.000 0.829 125 A HN 0.263 nan 8.150 nan 0.000 0.442 126 L N 0.272 121.480 121.223 -0.025 0.000 2.955 126 L HA 0.224 4.580 4.340 0.027 0.000 0.238 126 L C 1.844 178.701 176.870 -0.021 0.000 1.359 126 L CA -0.001 54.825 54.840 -0.024 0.000 1.214 126 L CB -0.269 41.786 42.059 -0.008 0.000 1.600 126 L HN 0.430 nan 8.230 nan 0.000 0.442 127 A N 0.609 123.413 122.820 -0.027 0.000 1.855 127 A HA 0.008 4.345 4.320 0.027 0.000 0.213 127 A C 2.311 179.883 177.584 -0.020 0.000 1.195 127 A CA 1.417 53.442 52.037 -0.020 0.000 0.610 127 A CB -0.706 18.283 19.000 -0.020 0.000 0.837 127 A HN 0.500 nan 8.150 nan 0.000 0.444 128 G N -0.537 108.247 108.800 -0.028 0.000 2.418 128 G HA2 -0.054 3.923 3.960 0.027 0.000 0.217 128 G HA3 -0.054 3.923 3.960 0.027 0.000 0.217 128 G C 0.389 175.274 174.900 -0.025 0.000 1.158 128 G CA 1.006 46.090 45.100 -0.026 0.000 0.771 128 G HN 0.535 nan 8.290 nan 0.000 0.545 129 N N -0.928 117.754 118.700 -0.030 0.000 2.295 129 N HA 0.353 5.110 4.740 0.027 0.000 0.293 129 N C 0.458 175.956 175.510 -0.019 0.000 1.040 129 N CA -0.587 52.446 53.050 -0.027 0.000 0.840 129 N CB 2.223 40.687 38.487 -0.039 0.000 1.468 129 N HN -0.109 nan 8.380 nan 0.000 0.478 130 E N 0.650 120.844 120.200 -0.011 0.000 2.076 130 E HA -0.076 4.290 4.350 0.027 0.000 0.190 130 E C -0.021 176.584 176.600 0.007 0.000 0.979 130 E CA 0.743 57.143 56.400 0.000 0.000 0.807 130 E CB 0.019 29.722 29.700 0.004 0.000 0.761 130 E HN 0.773 nan 8.360 nan 0.000 0.454 131 E N 1.076 121.276 120.200 -0.001 0.000 2.392 131 E HA 0.271 4.638 4.350 0.027 0.000 0.259 131 E C -0.322 176.284 176.600 0.010 0.000 1.108 131 E CA -0.109 56.296 56.400 0.010 0.000 0.916 131 E CB 0.781 30.472 29.700 -0.015 0.000 0.989 131 E HN -0.048 nan 8.360 nan 0.000 0.432 132 L N 2.299 123.551 121.223 0.049 0.000 2.454 132 L HA 0.342 4.699 4.340 0.027 0.000 0.258 132 L C -0.573 176.342 176.870 0.076 0.000 1.025 132 L CA -0.417 54.445 54.840 0.038 0.000 0.901 132 L CB 1.362 43.505 42.059 0.141 0.000 1.210 132 L HN 0.835 nan 8.230 nan 0.000 0.457 133 T N -1.111 113.445 114.554 0.004 0.000 2.838 133 T HA 0.761 5.128 4.350 0.027 0.000 0.292 133 T C -0.747 173.943 174.700 -0.017 0.000 1.113 133 T CA -0.811 61.327 62.100 0.064 0.000 1.008 133 T CB 2.459 71.399 68.868 0.121 0.000 1.259 133 T HN -0.061 nan 8.240 nan 0.000 0.520 134 V N 1.485 121.419 119.914 0.033 0.000 2.409 134 V HA 0.503 4.640 4.120 0.027 0.000 0.290 134 V C -0.571 175.542 176.094 0.032 0.000 1.017 134 V CA -0.777 61.523 62.300 -0.000 0.000 0.841 134 V CB 1.432 33.258 31.823 0.004 0.000 1.003 134 V HN 0.853 nan 8.190 nan 0.000 0.426 135 K N 5.886 126.252 120.400 -0.056 0.000 2.389 135 K HA 0.614 4.951 4.320 0.027 0.000 0.261 135 K C -0.834 175.832 176.600 0.111 0.000 1.014 135 K CA -0.357 55.853 56.287 -0.129 0.000 0.920 135 K CB 1.764 33.818 32.500 -0.744 0.000 1.149 135 K HN 0.563 nan 8.250 nan 0.000 0.444 136 I N 2.777 123.512 120.570 0.276 0.000 2.396 136 I HA 0.260 4.447 4.170 0.027 0.000 0.292 136 I C -0.026 176.372 176.117 0.468 0.000 0.999 136 I CA -0.492 60.993 61.300 0.308 0.000 1.310 136 I CB 1.038 39.177 38.000 0.231 0.000 1.404 136 I HN 0.410 nan 8.210 nan 0.000 0.496 137 K N 5.755 126.385 120.400 0.383 0.000 2.443 137 K HA 0.557 4.893 4.320 0.027 0.000 0.252 137 K C -1.509 175.252 176.600 0.268 0.000 0.933 137 K CA -0.492 55.999 56.287 0.340 0.000 0.792 137 K CB 1.748 34.381 32.500 0.220 0.000 1.185 137 K HN 0.703 nan 8.250 nan 0.000 0.425 138 C N 1.795 121.235 119.300 0.234 0.000 2.364 138 C HA 0.551 5.028 4.460 0.027 0.000 0.356 138 C C -0.558 174.500 174.990 0.113 0.000 1.201 138 C CA -0.448 58.682 59.018 0.188 0.000 2.227 138 C CB 0.762 28.629 27.740 0.212 0.000 2.387 138 C HN 0.833 nan 8.230 nan 0.000 0.546 139 D N 0.552 121.008 120.400 0.093 0.000 2.319 139 D HA 0.189 4.845 4.640 0.027 0.000 0.237 139 D C 0.577 176.901 176.300 0.039 0.000 1.353 139 D CA -0.345 53.682 54.000 0.044 0.000 0.992 139 D CB 0.704 41.544 40.800 0.067 0.000 1.368 139 D HN 0.314 nan 8.370 nan 0.000 0.564 140 K N 1.822 122.242 120.400 0.033 0.000 2.026 140 K HA -0.104 4.232 4.320 0.027 0.000 0.208 140 K C 1.214 177.825 176.600 0.018 0.000 1.048 140 K CA 1.239 57.546 56.287 0.033 0.000 0.929 140 K CB 0.228 32.752 32.500 0.040 0.000 0.713 140 K HN 0.400 nan 8.250 nan 0.000 0.439 141 E N 0.780 120.983 120.200 0.005 0.000 2.031 141 E HA -0.129 4.238 4.350 0.027 0.000 0.193 141 E C 1.801 178.403 176.600 0.002 0.000 0.994 141 E CA 1.509 57.909 56.400 -0.000 0.000 0.800 141 E CB -0.041 29.651 29.700 -0.012 0.000 0.752 141 E HN 0.220 nan 8.360 nan 0.000 0.447 142 K N 0.091 120.494 120.400 0.004 0.000 2.459 142 K HA 0.028 4.364 4.320 0.027 0.000 0.193 142 K C 0.226 176.829 176.600 0.006 0.000 1.030 142 K CA 0.451 56.743 56.287 0.008 0.000 1.026 142 K CB 0.026 32.538 32.500 0.020 0.000 0.809 142 K HN 0.027 nan 8.250 nan 0.000 0.504 143 N N 0.983 119.687 118.700 0.007 0.000 2.758 143 N HA -0.166 4.590 4.740 0.027 0.000 0.248 143 N C -1.438 174.060 175.510 -0.021 0.000 1.076 143 N CA 0.621 53.671 53.050 0.001 0.000 0.696 143 N CB -1.411 37.075 38.487 -0.002 0.000 0.979 143 N HN 0.140 nan 8.380 nan 0.000 0.550 144 L N -0.119 121.089 121.223 -0.025 0.000 2.342 144 L HA 0.696 5.053 4.340 0.027 0.000 0.271 144 L C -0.197 176.595 176.870 -0.130 0.000 1.008 144 L CA -1.190 53.579 54.840 -0.119 0.000 0.818 144 L CB 1.757 43.734 42.059 -0.136 0.000 1.296 144 L HN 0.074 nan 8.230 nan 0.000 0.427 145 L N 2.575 123.660 121.223 -0.230 0.000 2.376 145 L HA 0.475 4.831 4.340 0.027 0.000 0.275 145 L C -0.911 175.831 176.870 -0.214 0.000 0.987 145 L CA 0.000 54.783 54.840 -0.095 0.000 0.828 145 L CB 1.081 43.158 42.059 0.030 0.000 1.249 145 L HN 0.438 nan 8.230 nan 0.000 0.409 146 H N 4.795 123.914 119.070 0.082 0.000 2.476 146 H HA 0.520 5.093 4.556 0.027 0.000 0.328 146 H C -0.971 174.413 175.328 0.095 0.000 1.073 146 H CA -0.716 55.378 56.048 0.077 0.000 1.229 146 H CB 2.130 31.928 29.762 0.061 0.000 1.432 146 H HN 0.344 nan 8.280 nan 0.000 0.477 147 V N 4.337 124.355 119.914 0.172 0.000 2.293 147 V HA 0.144 4.280 4.120 0.027 0.000 0.275 147 V C 0.241 176.394 176.094 0.097 0.000 1.021 147 V CA -0.497 61.876 62.300 0.121 0.000 0.815 147 V CB 1.093 32.964 31.823 0.079 0.000 1.025 147 V HN 0.764 nan 8.190 nan 0.000 0.448 148 T N 4.256 118.856 114.554 0.077 0.000 2.794 148 T HA 0.587 4.954 4.350 0.027 0.000 0.280 148 T C -0.498 174.187 174.700 -0.024 0.000 0.987 148 T CA -0.524 61.591 62.100 0.026 0.000 0.993 148 T CB 1.354 70.226 68.868 0.007 0.000 0.939 148 T HN 0.917 nan 8.240 nan 0.000 0.449 149 D N 0.045 120.421 120.400 -0.040 0.000 2.490 149 D HA 0.442 5.099 4.640 0.027 0.000 0.232 149 D C 0.462 176.710 176.300 -0.087 0.000 1.053 149 D CA -0.861 53.092 54.000 -0.078 0.000 0.914 149 D CB 1.073 41.815 40.800 -0.096 0.000 1.431 149 D HN 0.386 nan 8.370 nan 0.000 0.483 150 T N -1.615 112.872 114.554 -0.112 0.000 3.258 150 T HA 0.476 4.842 4.350 0.027 0.000 0.263 150 T C 0.980 175.608 174.700 -0.121 0.000 0.983 150 T CA -0.474 61.565 62.100 -0.101 0.000 0.907 150 T CB -0.328 68.486 68.868 -0.090 0.000 1.096 150 T HN 0.528 nan 8.240 nan 0.000 0.556 151 G N 0.700 109.416 108.800 -0.139 0.000 2.525 151 G HA2 0.304 4.280 3.960 0.027 0.000 0.276 151 G HA3 0.304 4.280 3.960 0.027 0.000 0.276 151 G C 1.176 176.015 174.900 -0.102 0.000 1.388 151 G CA -0.085 44.925 45.100 -0.150 0.000 1.050 151 G HN 0.175 nan 8.290 nan 0.000 0.520 152 V N 0.180 120.045 119.914 -0.082 0.000 2.380 152 V HA 0.214 4.350 4.120 0.027 0.000 0.251 152 V C 1.673 177.758 176.094 -0.014 0.000 1.063 152 V CA 3.117 65.381 62.300 -0.060 0.000 1.055 152 V CB -1.136 30.688 31.823 0.000 0.000 0.657 152 V HN 2.213 nan 8.190 nan 0.000 0.455 153 G N -0.735 108.076 108.800 0.018 0.000 2.698 153 G HA2 -0.185 3.791 3.960 0.027 0.000 0.225 153 G HA3 -0.185 3.791 3.960 0.027 0.000 0.225 153 G C -0.648 174.321 174.900 0.115 0.000 1.345 153 G CA 0.045 45.179 45.100 0.058 0.000 0.871 153 G HN 0.587 nan 8.290 nan 0.000 0.540 154 M N 0.732 120.370 119.600 0.063 0.000 2.433 154 M HA 0.492 4.988 4.480 0.027 0.000 0.290 154 M C 0.559 176.808 176.300 -0.084 0.000 1.173 154 M CA -0.349 54.913 55.300 -0.064 0.000 0.905 154 M CB 2.689 35.201 32.600 -0.147 0.000 1.692 154 M HN 1.125 nan 8.290 nan 0.000 0.462 155 T N -1.796 112.617 114.554 -0.236 0.000 2.816 155 T HA 0.352 4.719 4.350 0.027 0.000 0.282 155 T C 0.962 175.543 174.700 -0.199 0.000 0.993 155 T CA -0.601 61.376 62.100 -0.205 0.000 0.994 155 T CB 1.416 70.113 68.868 -0.285 0.000 1.025 155 T HN 0.861 nan 8.240 nan 0.000 0.529 156 R N 0.384 120.718 120.500 -0.276 0.000 2.103 156 R HA -0.155 4.202 4.340 0.027 0.000 0.242 156 R C 2.041 178.237 176.300 -0.174 0.000 1.142 156 R CA 1.799 57.686 56.100 -0.355 0.000 0.960 156 R CB -0.299 29.636 30.300 -0.609 0.000 0.858 156 R HN 0.742 nan 8.270 nan 0.000 0.439 157 E N 0.623 120.733 120.200 -0.149 0.000 2.110 157 E HA -0.195 4.172 4.350 0.027 0.000 0.193 157 E C 1.877 178.410 176.600 -0.111 0.000 0.988 157 E CA 1.378 57.718 56.400 -0.100 0.000 0.804 157 E CB -0.100 29.546 29.700 -0.091 0.000 0.745 157 E HN 0.585 nan 8.360 nan 0.000 0.458 158 E N 0.601 120.707 120.200 -0.155 0.000 2.107 158 E HA -0.074 4.293 4.350 0.027 0.000 0.191 158 E C 2.364 178.837 176.600 -0.213 0.000 0.982 158 E CA 0.344 56.637 56.400 -0.178 0.000 0.809 158 E CB -0.103 29.473 29.700 -0.207 0.000 0.756 158 E HN 0.183 nan 8.360 nan 0.000 0.459 159 L N 0.687 121.788 121.223 -0.204 0.000 2.079 159 L HA -0.203 4.153 4.340 0.027 0.000 0.210 159 L C 2.441 179.173 176.870 -0.229 0.000 1.081 159 L CA 0.836 55.519 54.840 -0.262 0.000 0.752 159 L CB -0.403 41.597 42.059 -0.099 0.000 0.896 159 L HN 0.054 nan 8.230 nan 0.000 0.433 160 V N -0.292 119.582 119.914 -0.066 0.000 2.379 160 V HA -0.260 3.876 4.120 0.027 0.000 0.245 160 V C 2.475 178.486 176.094 -0.138 0.000 1.044 160 V CA 1.831 64.119 62.300 -0.020 0.000 1.036 160 V CB -0.459 31.437 31.823 0.121 0.000 0.664 160 V HN 0.433 nan 8.190 nan 0.000 0.453 161 K N 0.157 120.479 120.400 -0.130 0.000 2.029 161 K HA -0.111 4.225 4.320 0.027 0.000 0.205 161 K C 2.121 178.617 176.600 -0.172 0.000 1.042 161 K CA 1.319 57.532 56.287 -0.125 0.000 0.949 161 K CB -0.163 32.280 32.500 -0.094 0.000 0.740 161 K HN 0.368 nan 8.250 nan 0.000 0.442 162 N N 1.208 119.773 118.700 -0.225 0.000 2.069 162 N HA -0.118 4.638 4.740 0.027 0.000 0.191 162 N C 0.514 175.812 175.510 -0.353 0.000 1.031 162 N CA 0.870 53.761 53.050 -0.265 0.000 0.852 162 N CB -0.404 37.906 38.487 -0.294 0.000 1.018 162 N HN 0.169 nan 8.380 nan 0.000 0.423 163 L N 0.384 121.274 121.223 -0.555 0.000 2.367 163 L HA 0.380 4.736 4.340 0.027 0.000 0.275 163 L C 1.330 178.065 176.870 -0.225 0.000 1.129 163 L CA -0.006 54.386 54.840 -0.747 0.000 0.839 163 L CB 0.746 41.827 42.059 -1.630 0.000 1.133 163 L HN 0.346 nan 8.230 nan 0.000 0.453 164 G N 1.894 110.781 108.800 0.144 0.000 2.249 164 G HA2 -0.085 3.892 3.960 0.027 0.000 0.089 164 G HA3 -0.085 3.892 3.960 0.027 0.000 0.089 164 G C -0.234 174.822 174.900 0.260 0.000 1.206 164 G CA -0.115 45.158 45.100 0.289 0.000 1.190 164 G HN 0.667 nan 8.290 nan 0.000 0.454 198 G N 2.200 111.031 108.800 0.051 0.000 2.632 198 G HA2 -0.107 3.869 3.960 0.027 0.000 0.224 198 G HA3 -0.107 3.869 3.960 0.027 0.000 0.224 198 G C -0.100 174.880 174.900 0.134 0.000 1.341 198 G CA 0.902 46.058 45.100 0.093 0.000 0.880 198 G HN 2.243 nan 8.290 nan 0.000 0.566 199 F N -0.211 119.759 119.950 0.033 0.000 2.325 199 F HA 0.146 4.689 4.527 0.027 0.000 0.299 199 F C 2.313 178.174 175.800 0.102 0.000 1.090 199 F CA 2.047 60.061 58.000 0.023 0.000 1.392 199 F CB -0.283 38.699 39.000 -0.029 0.000 1.053 199 F HN 0.525 nan 8.300 nan 0.000 0.521 200 Y N 0.995 121.299 120.300 0.007 0.000 2.333 200 Y HA -0.215 4.352 4.550 0.027 0.000 0.290 200 Y C 2.669 178.563 175.900 -0.010 0.000 1.144 200 Y CA 1.430 59.550 58.100 0.033 0.000 1.228 200 Y CB -0.487 38.045 38.460 0.121 0.000 0.985 200 Y HN 0.186 nan 8.280 nan 0.000 0.542 201 S N -0.067 115.599 115.700 -0.057 0.000 2.488 201 S HA -0.225 4.261 4.470 0.027 0.000 0.246 201 S C 1.981 176.455 174.600 -0.210 0.000 0.992 201 S CA 0.758 58.900 58.200 -0.097 0.000 0.963 201 S CB -0.793 62.397 63.200 -0.016 0.000 0.754 201 S HN 0.499 nan 8.310 nan 0.000 0.519 202 A N 0.317 122.904 122.820 -0.390 0.000 2.168 202 A HA 0.285 4.622 4.320 0.027 0.000 0.215 202 A C 1.319 178.507 177.584 -0.659 0.000 1.152 202 A CA 0.469 52.199 52.037 -0.512 0.000 0.716 202 A CB -0.760 17.802 19.000 -0.731 0.000 0.794 202 A HN 0.565 nan 8.150 nan 0.000 0.465 203 F N -0.474 119.173 119.950 -0.504 0.000 2.692 203 F HA 0.263 4.806 4.527 0.027 0.000 0.303 203 F C 1.450 177.033 175.800 -0.363 0.000 1.114 203 F CA 0.096 57.815 58.000 -0.470 0.000 1.361 203 F CB -0.072 38.540 39.000 -0.646 0.000 1.063 203 F HN 0.111 nan 8.300 nan 0.000 0.550 204 L N -0.743 120.353 121.223 -0.212 0.000 2.249 204 L HA -0.023 4.334 4.340 0.027 0.000 0.207 204 L C 2.014 178.763 176.870 -0.201 0.000 1.090 204 L CA 0.743 55.493 54.840 -0.150 0.000 0.802 204 L CB -0.249 41.745 42.059 -0.109 0.000 0.947 204 L HN 0.141 nan 8.230 nan 0.000 0.453 205 V N -4.581 115.097 119.914 -0.392 0.000 3.528 205 V HA 0.584 4.720 4.120 0.027 0.000 0.294 205 V C 0.497 176.391 176.094 -0.334 0.000 1.404 205 V CA 0.034 62.065 62.300 -0.447 0.000 1.065 205 V CB -0.009 31.215 31.823 -0.998 0.000 0.904 205 V HN 0.125 nan 8.190 nan 0.000 0.435 206 A N 1.291 123.938 122.820 -0.289 0.000 2.515 206 A HA 0.756 5.092 4.320 0.027 0.000 0.296 206 A C -0.409 177.158 177.584 -0.028 0.000 1.094 206 A CA 0.195 52.116 52.037 -0.194 0.000 0.718 206 A CB 1.697 20.525 19.000 -0.288 0.000 1.307 206 A HN 0.363 nan 8.150 nan 0.000 0.408 207 D N -0.195 120.227 120.400 0.036 0.000 2.501 207 D HA 0.227 4.884 4.640 0.027 0.000 0.224 207 D C -0.113 176.313 176.300 0.210 0.000 1.202 207 D CA 0.055 54.149 54.000 0.156 0.000 0.829 207 D CB 0.229 41.066 40.800 0.062 0.000 1.023 207 D HN 0.410 nan 8.370 nan 0.000 0.499 208 K N 0.594 121.089 120.400 0.159 0.000 2.636 208 K HA 0.282 4.619 4.320 0.027 0.000 0.286 208 K C -2.060 174.537 176.600 -0.005 0.000 1.100 208 K CA -0.489 55.882 56.287 0.139 0.000 0.991 208 K CB 1.796 34.330 32.500 0.056 0.000 1.323 208 K HN -0.139 nan 8.250 nan 0.000 0.478 209 V N 5.844 125.751 119.914 -0.011 0.000 2.350 209 V HA 0.419 4.555 4.120 0.027 0.000 0.276 209 V C 0.001 176.201 176.094 0.176 0.000 1.028 209 V CA -0.783 61.488 62.300 -0.048 0.000 0.860 209 V CB 1.207 32.878 31.823 -0.253 0.000 0.990 209 V HN 0.572 nan 8.190 nan 0.000 0.453 210 I N 6.126 126.785 120.570 0.147 0.000 2.312 210 I HA 0.363 4.550 4.170 0.027 0.000 0.290 210 I C -0.099 176.189 176.117 0.285 0.000 1.008 210 I CA -0.441 60.980 61.300 0.201 0.000 1.226 210 I CB 1.431 39.499 38.000 0.113 0.000 1.371 210 I HN 0.221 nan 8.210 nan 0.000 0.468 211 V N 6.269 126.443 119.914 0.433 0.000 2.313 211 V HA 0.294 4.430 4.120 0.027 0.000 0.278 211 V C 0.336 176.579 176.094 0.247 0.000 1.017 211 V CA -0.389 62.109 62.300 0.330 0.000 0.823 211 V CB 1.536 33.528 31.823 0.282 0.000 1.010 211 V HN 0.753 nan 8.190 nan 0.000 0.443 212 T N 3.678 118.334 114.554 0.170 0.000 2.767 212 T HA 0.482 4.849 4.350 0.027 0.000 0.288 212 T C -0.010 174.748 174.700 0.097 0.000 0.963 212 T CA -0.214 61.968 62.100 0.136 0.000 1.019 212 T CB 1.236 70.169 68.868 0.109 0.000 0.923 212 T HN 0.609 nan 8.240 nan 0.000 0.468 213 S N 2.300 118.060 115.700 0.101 0.000 2.575 213 S HA 0.629 5.116 4.470 0.027 0.000 0.278 213 S C -1.300 173.357 174.600 0.096 0.000 1.139 213 S CA -0.884 57.359 58.200 0.072 0.000 0.954 213 S CB 1.088 64.307 63.200 0.033 0.000 1.054 213 S HN 0.557 nan 8.310 nan 0.000 0.483 214 K N 3.149 123.594 120.400 0.074 0.000 2.413 214 K HA 0.463 4.799 4.320 0.027 0.000 0.257 214 K C -1.318 175.338 176.600 0.094 0.000 0.946 214 K CA -0.552 55.786 56.287 0.085 0.000 0.823 214 K CB 0.825 33.352 32.500 0.045 0.000 1.109 214 K HN 0.801 nan 8.250 nan 0.000 0.427 215 H N 3.205 122.284 119.070 0.015 0.000 2.670 215 H HA 0.345 4.917 4.556 0.027 0.000 0.361 215 H C 0.008 175.340 175.328 0.006 0.000 1.169 215 H CA -0.499 55.548 56.048 -0.002 0.000 1.198 215 H CB 1.752 31.507 29.762 -0.011 0.000 1.700 215 H HN 0.648 nan 8.280 nan 0.000 0.542 216 N N 1.774 120.270 118.700 -0.340 0.000 2.223 216 N HA -0.152 4.605 4.740 0.027 0.000 0.185 216 N C 0.492 176.036 175.510 0.056 0.000 1.016 216 N CA 0.989 53.961 53.050 -0.131 0.000 0.863 216 N CB 0.020 38.383 38.487 -0.205 0.000 0.983 216 N HN 0.523 nan 8.380 nan 0.000 0.429 217 N N 0.155 119.016 118.700 0.269 0.000 2.322 217 N HA 0.039 4.796 4.740 0.027 0.000 0.194 217 N C -0.680 174.919 175.510 0.148 0.000 1.126 217 N CA 0.218 53.390 53.050 0.203 0.000 0.845 217 N CB 0.443 39.056 38.487 0.209 0.000 0.976 217 N HN 0.236 nan 8.380 nan 0.000 0.475 218 D N -1.535 118.964 120.400 0.164 0.000 2.615 218 D HA 0.218 4.875 4.640 0.027 0.000 0.267 218 D C -0.606 175.784 176.300 0.150 0.000 1.236 218 D CA -0.504 53.577 54.000 0.135 0.000 0.839 218 D CB 1.109 41.969 40.800 0.100 0.000 1.380 218 D HN 0.038 nan 8.370 nan 0.000 0.433 219 T N -1.329 113.332 114.554 0.179 0.000 2.816 219 T HA 0.338 4.705 4.350 0.027 0.000 0.282 219 T C 0.371 175.171 174.700 0.168 0.000 0.993 219 T CA -0.668 61.503 62.100 0.120 0.000 0.994 219 T CB 0.742 69.634 68.868 0.041 0.000 1.025 219 T HN 0.377 nan 8.240 nan 0.000 0.529 220 Q N 0.752 120.576 119.800 0.039 0.000 2.313 220 Q HA 0.232 4.589 4.340 0.027 0.000 0.266 220 Q C -1.054 174.900 176.000 -0.077 0.000 0.989 220 Q CA -0.117 55.718 55.803 0.054 0.000 0.890 220 Q CB 0.243 28.993 28.738 0.019 0.000 1.200 220 Q HN 0.806 nan 8.270 nan 0.000 0.396 221 H N 1.947 121.053 119.070 0.060 0.000 2.855 221 H HA 0.577 5.149 4.556 0.027 0.000 0.363 221 H C -0.905 174.486 175.328 0.104 0.000 1.185 221 H CA -0.630 55.465 56.048 0.079 0.000 1.174 221 H CB 1.445 31.260 29.762 0.088 0.000 1.857 221 H HN 0.529 nan 8.280 nan 0.000 0.565 222 I N 0.925 121.646 120.570 0.252 0.000 2.466 222 I HA 0.161 4.347 4.170 0.027 0.000 0.289 222 I C -1.263 175.033 176.117 0.299 0.000 1.026 222 I CA -0.563 60.872 61.300 0.226 0.000 1.078 222 I CB 1.673 39.757 38.000 0.141 0.000 1.249 222 I HN 0.425 nan 8.210 nan 0.000 0.429 223 W N 7.806 129.180 121.300 0.123 0.000 2.475 223 W HA 0.514 5.190 4.660 0.028 0.000 0.317 223 W C -0.685 175.928 176.519 0.157 0.000 1.046 223 W CA -0.208 57.224 57.345 0.144 0.000 1.215 223 W CB 1.185 30.707 29.460 0.103 0.000 1.335 223 W HN 0.504 nan 8.180 nan 0.000 0.471 224 E N 4.001 123.997 120.200 -0.340 0.000 2.272 224 E HA 0.634 5.000 4.350 0.027 0.000 0.269 224 E C -1.528 174.678 176.600 -0.656 0.000 0.877 224 E CA -1.095 55.090 56.400 -0.358 0.000 0.755 224 E CB 2.074 31.711 29.700 -0.104 0.000 1.192 224 E HN 0.172 nan 8.360 nan 0.000 0.422 225 S N 1.643 117.043 115.700 -0.500 0.000 2.575 225 S HA 0.254 4.740 4.470 0.027 0.000 0.278 225 S C -1.483 173.167 174.600 0.084 0.000 1.139 225 S CA -0.759 57.285 58.200 -0.260 0.000 0.954 225 S CB 1.091 64.093 63.200 -0.329 0.000 1.054 225 S HN 0.618 nan 8.310 nan 0.000 0.483 226 D N 2.647 123.054 120.400 0.011 0.000 3.071 226 D HA 0.240 4.897 4.640 0.027 0.000 0.259 226 D C 1.084 177.300 176.300 -0.139 0.000 1.331 226 D CA 0.247 54.258 54.000 0.018 0.000 0.861 226 D CB -0.336 40.458 40.800 -0.010 0.000 1.059 226 D HN 0.702 nan 8.370 nan 0.000 0.486 227 S N -1.022 114.401 115.700 -0.462 0.000 2.524 227 S HA -0.393 4.094 4.470 0.027 0.000 0.249 227 S C 1.030 175.441 174.600 -0.315 0.000 1.261 227 S CA 1.548 59.205 58.200 -0.906 0.000 1.551 227 S CB -1.788 60.894 63.200 -0.864 0.000 1.976 227 S HN 0.438 nan 8.310 nan 0.000 0.639 228 N N 2.109 120.725 118.700 -0.140 0.000 2.905 228 N HA 0.245 5.001 4.740 0.027 0.000 0.237 228 N C 0.515 176.055 175.510 0.049 0.000 1.017 228 N CA 1.075 54.103 53.050 -0.036 0.000 1.127 228 N CB -0.094 38.370 38.487 -0.037 0.000 1.608 228 N HN 0.964 nan 8.380 nan 0.000 0.522 229 E N 0.140 120.363 120.200 0.038 0.000 2.259 229 E HA 0.520 4.887 4.350 0.027 0.000 0.257 229 E C -0.925 175.745 176.600 0.117 0.000 0.998 229 E CA -0.842 55.604 56.400 0.077 0.000 0.866 229 E CB 1.810 31.490 29.700 -0.033 0.000 1.220 229 E HN 0.176 nan 8.360 nan 0.000 0.415 230 F N -1.409 118.473 119.950 -0.114 0.000 2.754 230 F HA 0.743 5.287 4.527 0.027 0.000 0.320 230 F C -1.388 174.307 175.800 -0.175 0.000 1.156 230 F CA -0.832 57.025 58.000 -0.239 0.000 0.950 230 F CB 1.718 40.549 39.000 -0.282 0.000 1.388 230 F HN 0.637 nan 8.300 nan 0.000 0.485 231 S N 0.069 115.680 115.700 -0.148 0.000 2.537 231 S HA 0.757 5.243 4.470 0.027 0.000 0.271 231 S C -2.028 172.615 174.600 0.072 0.000 1.148 231 S CA -0.753 57.374 58.200 -0.122 0.000 0.868 231 S CB 1.411 64.538 63.200 -0.122 0.000 1.115 231 S HN 1.036 nan 8.310 nan 0.000 0.461 232 V N 3.159 123.161 119.914 0.147 0.000 2.445 232 V HA 0.554 4.690 4.120 0.027 0.000 0.283 232 V C -0.292 175.926 176.094 0.208 0.000 1.014 232 V CA -0.497 61.949 62.300 0.243 0.000 0.852 232 V CB 0.595 32.616 31.823 0.330 0.000 1.021 232 V HN 1.003 nan 8.190 nan 0.000 0.435 233 I N 1.210 121.903 120.570 0.204 0.000 3.002 233 I HA 1.019 5.205 4.170 0.027 0.000 0.310 233 I C 0.383 176.599 176.117 0.165 0.000 1.087 233 I CA -1.131 60.278 61.300 0.183 0.000 1.017 233 I CB 2.184 40.232 38.000 0.081 0.000 1.226 233 I HN 0.509 nan 8.210 nan 0.000 0.443 234 A N 2.223 125.047 122.820 0.007 0.000 2.462 234 A HA 0.098 4.434 4.320 0.027 0.000 0.243 234 A C -0.066 177.432 177.584 -0.143 0.000 1.076 234 A CA -0.043 51.800 52.037 -0.323 0.000 0.773 234 A CB -0.018 18.798 19.000 -0.307 0.000 1.010 234 A HN 0.814 nan 8.150 nan 0.000 0.493 235 D N 2.617 122.927 120.400 -0.151 0.000 2.401 235 D HA 0.169 4.825 4.640 0.027 0.000 0.254 235 D C -1.410 174.858 176.300 -0.053 0.000 1.192 235 D CA -1.405 52.561 54.000 -0.056 0.000 0.885 235 D CB 1.115 41.896 40.800 -0.032 0.000 1.147 235 D HN 0.181 nan 8.370 nan 0.000 0.478 236 P HA -0.081 nan 4.420 nan 0.000 0.218 236 P C 1.078 178.365 177.300 -0.022 0.000 1.148 236 P CA 1.031 64.117 63.100 -0.023 0.000 0.822 236 P CB 0.290 31.982 31.700 -0.012 0.000 0.784 237 R N -1.363 119.126 120.500 -0.018 0.000 2.148 237 R HA 0.186 4.542 4.340 0.027 0.000 0.223 237 R C 1.494 177.781 176.300 -0.021 0.000 1.088 237 R CA 0.789 56.879 56.100 -0.017 0.000 0.985 237 R CB -0.622 29.671 30.300 -0.013 0.000 0.880 237 R HN 0.223 nan 8.270 nan 0.000 0.451 238 G N 1.268 110.050 108.800 -0.030 0.000 2.488 238 G HA2 -0.321 3.656 3.960 0.027 0.000 0.237 238 G HA3 -0.321 3.656 3.960 0.027 0.000 0.237 238 G C -0.755 174.131 174.900 -0.024 0.000 1.209 238 G CA -0.120 44.959 45.100 -0.034 0.000 0.929 238 G HN 0.372 nan 8.290 nan 0.000 0.578 239 N N 1.463 120.154 118.700 -0.015 0.000 2.439 239 N HA 0.485 5.242 4.740 0.027 0.000 0.243 239 N C 1.295 176.801 175.510 -0.007 0.000 1.088 239 N CA 1.008 54.054 53.050 -0.006 0.000 0.940 239 N CB 0.864 39.350 38.487 -0.002 0.000 1.180 239 N HN 0.972 nan 8.380 nan 0.000 0.505 240 T N 0.088 114.639 114.554 -0.006 0.000 2.955 240 T HA 0.159 4.525 4.350 0.027 0.000 0.251 240 T C 1.491 176.184 174.700 -0.010 0.000 1.002 240 T CA -0.016 62.078 62.100 -0.009 0.000 0.970 240 T CB -0.124 68.736 68.868 -0.013 0.000 1.091 240 T HN 0.313 nan 8.240 nan 0.000 0.495 241 L N 0.699 121.918 121.223 -0.006 0.000 2.375 241 L HA 0.381 4.737 4.340 0.027 0.000 0.215 241 L C 2.489 179.349 176.870 -0.017 0.000 1.108 241 L CA 0.788 55.622 54.840 -0.011 0.000 0.830 241 L CB -0.584 41.474 42.059 -0.002 0.000 0.959 241 L HN 0.604 nan 8.230 nan 0.000 0.457 242 G N 0.677 109.470 108.800 -0.012 0.000 3.548 242 G HA2 -0.361 3.616 3.960 0.027 0.000 0.224 242 G HA3 -0.361 3.616 3.960 0.027 0.000 0.224 242 G C 0.603 175.488 174.900 -0.024 0.000 1.351 242 G CA 0.512 45.602 45.100 -0.017 0.000 0.905 242 G HN 0.353 nan 8.290 nan 0.000 0.561 243 R N -0.060 120.421 120.500 -0.032 0.000 2.563 243 R HA 0.549 4.905 4.340 0.027 0.000 0.262 243 R C 0.023 176.296 176.300 -0.046 0.000 1.128 243 R CA 0.685 56.756 56.100 -0.048 0.000 0.969 243 R CB 0.799 31.055 30.300 -0.072 0.000 1.251 243 R HN 2.197 nan 8.270 nan 0.000 0.442 244 G N 1.021 109.800 108.800 -0.036 0.000 2.316 244 G HA2 0.059 4.036 3.960 0.027 0.000 0.349 244 G HA3 0.059 4.036 3.960 0.027 0.000 0.349 244 G C -1.317 173.574 174.900 -0.014 0.000 1.274 244 G CA -0.312 44.765 45.100 -0.037 0.000 1.018 244 G HN 0.847 nan 8.290 nan 0.000 0.486 245 T N -2.855 111.688 114.554 -0.019 0.000 2.933 245 T HA 0.742 5.109 4.350 0.027 0.000 0.305 245 T C -0.717 173.995 174.700 0.020 0.000 1.092 245 T CA -0.084 62.017 62.100 0.001 0.000 1.008 245 T CB 2.183 71.038 68.868 -0.022 0.000 1.102 245 T HN 1.039 nan 8.240 nan 0.000 0.469 246 T N 2.863 117.451 114.554 0.056 0.000 2.792 246 T HA 0.558 4.924 4.350 0.027 0.000 0.280 246 T C -0.235 174.542 174.700 0.129 0.000 0.990 246 T CA -0.581 61.576 62.100 0.096 0.000 0.960 246 T CB 0.471 69.407 68.868 0.113 0.000 0.939 246 T HN 0.629 nan 8.240 nan 0.000 0.439 247 I N 3.461 124.109 120.570 0.130 0.000 2.330 247 I HA 0.263 4.449 4.170 0.027 0.000 0.286 247 I C 0.400 176.568 176.117 0.086 0.000 1.025 247 I CA -0.556 60.826 61.300 0.136 0.000 1.197 247 I CB 1.132 39.220 38.000 0.147 0.000 1.358 247 I HN 0.484 nan 8.210 nan 0.000 0.467 248 T N 7.481 122.071 114.554 0.060 0.000 2.806 248 T HA 0.558 4.925 4.350 0.027 0.000 0.290 248 T C -0.096 174.533 174.700 -0.119 0.000 0.966 248 T CA -0.360 61.670 62.100 -0.116 0.000 1.060 248 T CB 0.929 69.742 68.868 -0.092 0.000 0.927 248 T HN 0.298 nan 8.240 nan 0.000 0.485 249 L N 3.219 124.331 121.223 -0.186 0.000 2.319 249 L HA 0.466 4.822 4.340 0.027 0.000 0.281 249 L C -0.385 176.388 176.870 -0.162 0.000 1.005 249 L CA -1.112 53.620 54.840 -0.179 0.000 0.828 249 L CB 1.724 43.672 42.059 -0.184 0.000 1.227 249 L HN 0.370 nan 8.230 nan 0.000 0.415 250 V N 4.832 124.668 119.914 -0.129 0.000 2.267 250 V HA 0.150 4.287 4.120 0.027 0.000 0.254 250 V C 0.464 176.506 176.094 -0.087 0.000 1.144 250 V CA -0.463 61.785 62.300 -0.087 0.000 0.992 250 V CB 0.370 32.163 31.823 -0.051 0.000 1.199 250 V HN 0.453 nan 8.190 nan 0.000 0.493 251 L N 4.364 125.533 121.223 -0.089 0.000 2.483 251 L HA 0.146 4.502 4.340 0.027 0.000 0.275 251 L C 0.896 177.738 176.870 -0.047 0.000 1.220 251 L CA 0.660 55.447 54.840 -0.088 0.000 0.833 251 L CB 0.042 42.068 42.059 -0.056 0.000 1.102 251 L HN 0.495 nan 8.230 nan 0.000 0.490 252 K N 1.883 122.254 120.400 -0.047 0.000 2.326 252 K HA 0.052 4.389 4.320 0.027 0.000 0.275 252 K C 0.801 177.400 176.600 -0.002 0.000 1.018 252 K CA -0.116 56.160 56.287 -0.020 0.000 0.962 252 K CB 0.454 32.943 32.500 -0.019 0.000 0.953 252 K HN 0.658 nan 8.250 nan 0.000 0.475 253 E N 2.109 122.309 120.200 0.002 0.000 2.526 253 E HA -0.129 4.237 4.350 0.027 0.000 0.198 253 E C 0.073 176.678 176.600 0.009 0.000 1.091 253 E CA 0.703 57.106 56.400 0.006 0.000 0.880 253 E CB 0.158 29.860 29.700 0.004 0.000 0.873 253 E HN 0.447 nan 8.360 nan 0.000 0.527 254 E N 0.436 120.644 120.200 0.013 0.000 2.447 254 E HA 0.171 4.537 4.350 0.027 0.000 0.204 254 E C 0.483 177.097 176.600 0.024 0.000 0.977 254 E CA 0.496 56.906 56.400 0.017 0.000 0.950 254 E CB 1.355 31.066 29.700 0.020 0.000 0.975 254 E HN 0.315 nan 8.360 nan 0.000 0.496 255 A N 1.415 124.258 122.820 0.039 0.000 3.308 255 A HA 0.227 4.563 4.320 0.027 0.000 0.275 255 A C 0.497 178.159 177.584 0.130 0.000 0.950 255 A CA -0.308 51.779 52.037 0.083 0.000 0.987 255 A CB -0.151 18.936 19.000 0.145 0.000 1.146 255 A HN 0.014 nan 8.150 nan 0.000 0.488 256 S N -1.421 114.313 115.700 0.057 0.000 2.574 256 S HA 0.098 4.584 4.470 0.027 0.000 0.242 256 S C 0.626 175.244 174.600 0.030 0.000 0.982 256 S CA 0.407 58.651 58.200 0.074 0.000 0.977 256 S CB 0.111 63.334 63.200 0.038 0.000 0.814 256 S HN 0.381 nan 8.310 nan 0.000 0.464 257 D N 1.147 121.489 120.400 -0.096 0.000 2.317 257 D HA -0.030 4.627 4.640 0.027 0.000 0.211 257 D C 0.813 177.010 176.300 -0.171 0.000 0.966 257 D CA 0.612 54.501 54.000 -0.185 0.000 0.876 257 D CB -0.309 40.303 40.800 -0.313 0.000 0.927 257 D HN 0.565 nan 8.370 nan 0.000 0.519 258 Y N -0.048 120.297 120.300 0.074 0.000 2.497 258 Y HA 0.066 4.632 4.550 0.027 0.000 0.292 258 Y C 1.746 177.720 175.900 0.124 0.000 1.137 258 Y CA 0.479 58.658 58.100 0.131 0.000 1.285 258 Y CB -0.192 38.393 38.460 0.208 0.000 0.991 258 Y HN 0.009 nan 8.280 nan 0.000 0.556 259 L N 0.396 121.740 121.223 0.202 0.000 2.645 259 L HA 0.057 4.414 4.340 0.027 0.000 0.234 259 L C 0.551 177.501 176.870 0.134 0.000 1.165 259 L CA 0.190 55.128 54.840 0.163 0.000 0.944 259 L CB -0.159 41.974 42.059 0.123 0.000 1.149 259 L HN 0.154 nan 8.230 nan 0.000 0.446 260 E N 0.583 120.850 120.200 0.112 0.000 2.197 260 E HA 0.063 4.429 4.350 0.027 0.000 0.281 260 E C 0.944 177.606 176.600 0.103 0.000 0.995 260 E CA -0.293 56.160 56.400 0.088 0.000 0.808 260 E CB 1.732 31.458 29.700 0.044 0.000 1.093 260 E HN 0.150 nan 8.360 nan 0.000 0.394 261 L N 4.776 126.063 121.223 0.106 0.000 2.013 261 L HA -0.236 4.120 4.340 0.027 0.000 0.212 261 L C 1.771 178.682 176.870 0.068 0.000 1.073 261 L CA 2.287 57.188 54.840 0.102 0.000 0.753 261 L CB -0.142 41.971 42.059 0.090 0.000 0.890 261 L HN 0.725 nan 8.230 nan 0.000 0.432 262 D N -1.015 119.412 120.400 0.045 0.000 2.117 262 D HA -0.181 4.476 4.640 0.027 0.000 0.197 262 D C 1.943 178.261 176.300 0.030 0.000 0.987 262 D CA 1.907 55.922 54.000 0.025 0.000 0.829 262 D CB -0.019 40.788 40.800 0.011 0.000 0.961 262 D HN 0.419 nan 8.370 nan 0.000 0.460 263 T N 0.379 114.958 114.554 0.041 0.000 2.770 263 T HA -0.055 4.312 4.350 0.027 0.000 0.263 263 T C 2.127 176.881 174.700 0.091 0.000 1.039 263 T CA 0.781 62.910 62.100 0.048 0.000 1.142 263 T CB -0.277 68.608 68.868 0.029 0.000 0.868 263 T HN 0.223 nan 8.240 nan 0.000 0.435 264 I N 0.644 121.286 120.570 0.120 0.000 2.315 264 I HA -0.161 4.025 4.170 0.027 0.000 0.248 264 I C 2.252 178.427 176.117 0.098 0.000 1.117 264 I CA 1.445 62.830 61.300 0.141 0.000 1.404 264 I CB -0.061 38.044 38.000 0.175 0.000 1.071 264 I HN 0.171 nan 8.210 nan 0.000 0.419 265 K N 0.572 121.017 120.400 0.075 0.000 2.097 265 K HA -0.156 4.180 4.320 0.027 0.000 0.206 265 K C 1.587 178.195 176.600 0.014 0.000 1.049 265 K CA 1.740 58.055 56.287 0.047 0.000 0.933 265 K CB -0.148 32.371 32.500 0.033 0.000 0.717 265 K HN 0.364 nan 8.250 nan 0.000 0.442 266 N N 0.448 119.152 118.700 0.006 0.000 2.416 266 N HA -0.066 4.690 4.740 0.027 0.000 0.177 266 N C 1.379 176.859 175.510 -0.050 0.000 1.036 266 N CA 0.411 53.444 53.050 -0.028 0.000 0.901 266 N CB 0.025 38.495 38.487 -0.029 0.000 0.976 266 N HN 0.003 nan 8.380 nan 0.000 0.444 267 L N 0.683 121.904 121.223 -0.003 0.000 2.179 267 L HA 0.022 4.379 4.340 0.027 0.000 0.208 267 L C 1.855 178.724 176.870 -0.003 0.000 1.096 267 L CA 0.870 55.712 54.840 0.004 0.000 0.779 267 L CB -0.341 41.786 42.059 0.114 0.000 0.922 267 L HN 0.116 nan 8.230 nan 0.000 0.443 268 V N -3.778 116.145 119.914 0.014 0.000 2.591 268 V HA -0.120 4.017 4.120 0.027 0.000 0.249 268 V C 2.278 178.356 176.094 -0.027 0.000 1.053 268 V CA 1.326 63.637 62.300 0.019 0.000 1.068 268 V CB -0.928 30.918 31.823 0.037 0.000 0.689 268 V HN 0.367 nan 8.190 nan 0.000 0.462 269 K N 0.727 121.088 120.400 -0.064 0.000 2.217 269 K HA -0.045 4.291 4.320 0.027 0.000 0.202 269 K C 2.258 178.762 176.600 -0.160 0.000 1.051 269 K CA 1.261 57.486 56.287 -0.103 0.000 0.952 269 K CB -0.175 32.268 32.500 -0.095 0.000 0.736 269 K HN 0.497 nan 8.250 nan 0.000 0.453 270 K N 0.167 120.426 120.400 -0.234 0.000 2.148 270 K HA -0.116 4.220 4.320 0.027 0.000 0.204 270 K C 0.471 176.779 176.600 -0.486 0.000 1.050 270 K CA 1.243 57.272 56.287 -0.430 0.000 0.942 270 K CB 0.203 32.315 32.500 -0.647 0.000 0.724 270 K HN 0.117 nan 8.250 nan 0.000 0.446 271 Y N -0.486 119.785 120.300 -0.049 0.000 2.660 271 Y HA 0.183 4.749 4.550 0.027 0.000 0.254 271 Y C 0.372 176.252 175.900 -0.033 0.000 1.176 271 Y CA -0.508 57.570 58.100 -0.036 0.000 1.195 271 Y CB 0.987 39.416 38.460 -0.053 0.000 1.190 271 Y HN 0.045 nan 8.280 nan 0.000 0.535 272 S N -1.978 113.742 115.700 0.034 0.000 2.902 272 S HA 0.134 4.621 4.470 0.027 0.000 0.250 272 S C 0.939 175.472 174.600 -0.111 0.000 1.046 272 S CA -0.527 57.673 58.200 0.000 0.000 1.069 272 S CB 0.169 63.367 63.200 -0.004 0.000 0.967 272 S HN 0.115 nan 8.310 nan 0.000 0.530 273 Q N 0.783 120.448 119.800 -0.226 0.000 2.167 273 Q HA 0.125 4.482 4.340 0.027 0.000 0.202 273 Q C -0.118 175.435 176.000 -0.745 0.000 0.970 273 Q CA 1.261 56.720 55.803 -0.574 0.000 0.855 273 Q CB -0.324 27.894 28.738 -0.868 0.000 0.911 273 Q HN 0.798 nan 8.270 nan 0.000 0.438 274 F N 0.029 120.016 119.950 0.061 0.000 2.881 274 F HA 0.302 4.846 4.527 0.028 0.000 0.343 274 F C 0.029 175.886 175.800 0.096 0.000 1.233 274 F CA -0.593 57.467 58.000 0.100 0.000 1.262 274 F CB 0.704 39.876 39.000 0.287 0.000 0.980 274 F HN -0.174 nan 8.300 nan 0.000 0.506 275 I N 1.539 122.181 120.570 0.121 0.000 2.312 275 I HA 0.223 4.410 4.170 0.027 0.000 0.290 275 I C 0.140 176.277 176.117 0.034 0.000 1.008 275 I CA -0.255 61.118 61.300 0.122 0.000 1.226 275 I CB 1.079 39.146 38.000 0.111 0.000 1.371 275 I HN 0.142 nan 8.210 nan 0.000 0.468 276 N N 6.579 125.272 118.700 -0.011 0.000 2.455 276 N HA 0.240 4.997 4.740 0.027 0.000 0.258 276 N C -0.969 174.260 175.510 -0.469 0.000 1.158 276 N CA 0.173 53.093 53.050 -0.216 0.000 0.893 276 N CB 0.111 38.469 38.487 -0.214 0.000 1.173 276 N HN 0.305 nan 8.380 nan 0.000 0.503 277 F N 0.066 120.010 119.950 -0.009 0.000 2.578 277 F HA 0.404 4.948 4.527 0.027 0.000 0.311 277 F C -2.202 173.555 175.800 -0.071 0.000 1.094 277 F CA -2.470 55.520 58.000 -0.018 0.000 0.923 277 F CB 2.005 41.004 39.000 -0.001 0.000 1.230 277 F HN -0.177 nan 8.300 nan 0.000 0.450 278 P HA 0.125 nan 4.420 nan 0.000 0.266 278 P C -0.741 176.409 177.300 -0.249 0.000 1.215 278 P CA 0.175 63.176 63.100 -0.164 0.000 0.763 278 P CB 0.188 31.796 31.700 -0.152 0.000 0.806 279 I N 4.959 125.336 120.570 -0.321 0.000 2.321 279 I HA 0.305 4.491 4.170 0.027 0.000 0.291 279 I C 0.063 176.002 176.117 -0.298 0.000 0.998 279 I CA -0.868 60.319 61.300 -0.189 0.000 1.227 279 I CB 0.016 37.974 38.000 -0.070 0.000 1.368 279 I HN 0.337 nan 8.210 nan 0.000 0.466 280 Y N 4.860 125.198 120.300 0.064 0.000 2.549 280 Y HA 0.688 5.255 4.550 0.027 0.000 0.339 280 Y C 0.343 176.434 175.900 0.317 0.000 1.053 280 Y CA -0.999 57.205 58.100 0.173 0.000 1.105 280 Y CB 2.114 40.654 38.460 0.133 0.000 1.258 280 Y HN 0.400 nan 8.280 nan 0.000 0.478 281 V N -1.832 118.447 119.914 0.607 0.000 2.876 281 V HA 0.415 4.551 4.120 0.027 0.000 0.312 281 V C -1.196 175.260 176.094 0.604 0.000 1.085 281 V CA -1.332 61.303 62.300 0.559 0.000 0.945 281 V CB 2.165 34.181 31.823 0.321 0.000 1.017 281 V HN 0.951 nan 8.190 nan 0.000 0.428 282 W N 3.458 124.936 121.300 0.298 0.000 2.485 282 W HA 0.635 5.311 4.660 0.027 0.000 0.315 282 W C -0.465 176.158 176.519 0.173 0.000 1.304 282 W CA 0.501 57.856 57.345 0.016 0.000 1.345 282 W CB 1.255 30.641 29.460 -0.123 0.000 1.368 282 W HN 0.847 nan 8.180 nan 0.000 0.497 283 S N 2.529 118.094 115.700 -0.225 0.000 2.705 283 S HA 0.615 5.101 4.470 0.027 0.000 0.280 283 S C -0.701 173.543 174.600 -0.594 0.000 1.174 283 S CA -0.662 57.391 58.200 -0.246 0.000 0.823 283 S CB 2.151 65.278 63.200 -0.122 0.000 1.162 283 S HN 0.441 nan 8.310 nan 0.000 0.487 284 S N -0.951 114.305 115.700 -0.740 0.000 2.607 284 S HA 0.903 5.389 4.470 0.027 0.000 0.273 284 S C -1.118 173.154 174.600 -0.547 0.000 1.148 284 S CA -0.881 56.810 58.200 -0.849 0.000 0.833 284 S CB 1.258 63.461 63.200 -1.662 0.000 1.130 284 S HN 1.017 nan 8.310 nan 0.000 0.470 285 K N 0.717 120.861 120.400 -0.427 0.000 2.345 285 K HA 0.800 5.136 4.320 0.027 0.000 0.255 285 K C -0.006 176.445 176.600 -0.247 0.000 0.934 285 K CA -0.788 55.332 56.287 -0.278 0.000 0.801 285 K CB 0.928 33.310 32.500 -0.196 0.000 1.137 285 K HN 0.788 nan 8.250 nan 0.000 0.424 331 W N 3.560 124.674 121.300 -0.311 0.000 2.304 331 W HA 0.655 5.331 4.660 0.027 0.000 0.313 331 W C 0.413 176.392 176.519 -0.900 0.000 1.323 331 W CA 0.667 57.624 57.345 -0.648 0.000 1.223 331 W CB 0.637 29.768 29.460 -0.547 0.000 1.237 331 W HN 0.667 nan 8.180 nan 0.000 0.535 332 D N 1.375 121.217 120.400 -0.931 0.000 2.713 332 D HA 0.318 4.975 4.640 0.027 0.000 0.306 332 D C -1.680 174.184 176.300 -0.727 0.000 1.299 332 D CA -1.153 52.354 54.000 -0.822 0.000 0.823 332 D CB 0.593 41.207 40.800 -0.309 0.000 1.353 332 D HN 0.192 nan 8.370 nan 0.000 0.447 333 W N 1.015 122.239 121.300 -0.126 0.000 2.261 333 W HA 0.487 5.164 4.660 0.027 0.000 0.323 333 W C 0.479 177.069 176.519 0.118 0.000 1.243 333 W CA -0.309 57.070 57.345 0.056 0.000 1.210 333 W CB 0.641 30.094 29.460 -0.011 0.000 1.149 333 W HN -0.008 nan 8.180 nan 0.000 0.562 334 E N 1.901 122.377 120.200 0.460 0.000 2.238 334 E HA 0.393 4.759 4.350 0.027 0.000 0.267 334 E C -1.178 175.603 176.600 0.302 0.000 0.887 334 E CA -1.159 55.422 56.400 0.302 0.000 0.769 334 E CB 2.062 31.837 29.700 0.125 0.000 1.187 334 E HN 0.243 nan 8.360 nan 0.000 0.416 335 L N 3.360 124.672 121.223 0.148 0.000 2.278 335 L HA 0.201 4.558 4.340 0.027 0.000 0.287 335 L C 0.558 177.392 176.870 -0.059 0.000 1.072 335 L CA -0.064 54.736 54.840 -0.067 0.000 0.819 335 L CB 0.399 42.404 42.059 -0.088 0.000 1.176 335 L HN 0.528 nan 8.230 nan 0.000 0.435 336 M N 2.998 122.547 119.600 -0.084 0.000 2.475 336 M HA 0.215 4.712 4.480 0.027 0.000 0.283 336 M C -0.206 176.034 176.300 -0.099 0.000 1.165 336 M CA 0.313 55.576 55.300 -0.063 0.000 0.976 336 M CB -0.615 31.970 32.600 -0.026 0.000 1.428 336 M HN 0.536 nan 8.290 nan 0.000 0.495 337 N N 0.787 119.406 118.700 -0.135 0.000 2.336 337 N HA 0.152 4.908 4.740 0.027 0.000 0.290 337 N C -1.977 173.445 175.510 -0.147 0.000 1.058 337 N CA -0.159 52.804 53.050 -0.145 0.000 0.865 337 N CB 2.339 40.735 38.487 -0.151 0.000 1.581 337 N HN -0.110 nan 8.380 nan 0.000 0.480 338 D N 3.581 123.892 120.400 -0.148 0.000 2.373 338 D HA 0.195 4.852 4.640 0.027 0.000 0.227 338 D C 1.227 177.427 176.300 -0.167 0.000 1.091 338 D CA -0.627 53.285 54.000 -0.147 0.000 0.840 338 D CB 0.767 41.479 40.800 -0.147 0.000 1.060 338 D HN 0.583 nan 8.370 nan 0.000 0.502 339 I N 0.849 121.326 120.570 -0.156 0.000 3.646 339 I HA 0.185 4.372 4.170 0.027 0.000 0.301 339 I C 0.740 176.724 176.117 -0.221 0.000 1.276 339 I CA -0.310 60.884 61.300 -0.176 0.000 1.254 339 I CB -0.165 37.745 38.000 -0.149 0.000 1.020 339 I HN 0.053 nan 8.210 nan 0.000 0.473 340 K N 3.547 123.812 120.400 -0.225 0.000 2.349 340 K HA 0.325 4.661 4.320 0.027 0.000 0.288 340 K C -2.236 174.122 176.600 -0.404 0.000 1.058 340 K CA -1.688 54.436 56.287 -0.272 0.000 0.953 340 K CB 0.568 32.940 32.500 -0.214 0.000 0.997 340 K HN 0.052 nan 8.250 nan 0.000 0.477 341 P HA -0.017 nan 4.420 nan 0.000 0.271 341 P C 0.673 177.401 177.300 -0.954 0.000 1.218 341 P CA -0.129 62.322 63.100 -1.082 0.000 0.780 341 P CB 0.613 31.150 31.700 -1.939 0.000 0.901 342 I N 1.686 121.722 120.570 -0.890 0.000 2.286 342 I HA -0.208 3.978 4.170 0.027 0.000 0.248 342 I C 1.378 177.159 176.117 -0.559 0.000 1.115 342 I CA 1.264 62.198 61.300 -0.611 0.000 1.392 342 I CB -0.139 37.535 38.000 -0.544 0.000 1.065 342 I HN 0.490 nan 8.210 nan 0.000 0.418 343 W N 0.481 121.511 121.300 -0.450 0.000 2.467 343 W HA -0.064 4.612 4.660 0.028 0.000 0.275 343 W C 1.837 178.356 176.519 0.000 0.000 1.239 343 W CA 0.184 57.352 57.345 -0.295 0.000 1.266 343 W CB -0.948 28.360 29.460 -0.253 0.000 1.112 343 W HN 0.020 nan 8.180 nan 0.000 0.576 344 Q N 1.265 120.893 119.800 -0.288 0.000 2.451 344 Q HA 0.133 4.490 4.340 0.027 0.000 0.206 344 Q C 0.470 176.423 176.000 -0.077 0.000 0.947 344 Q CA 0.624 56.351 55.803 -0.127 0.000 0.937 344 Q CB -0.157 28.432 28.738 -0.247 0.000 1.025 344 Q HN 0.436 nan 8.270 nan 0.000 0.511 345 R N 1.218 121.667 120.500 -0.086 0.000 2.560 345 R HA 0.257 4.613 4.340 0.027 0.000 0.270 345 R C -2.268 174.075 176.300 0.073 0.000 1.074 345 R CA -1.751 54.322 56.100 -0.045 0.000 1.140 345 R CB -0.130 30.106 30.300 -0.106 0.000 1.073 345 R HN -0.097 nan 8.270 nan 0.000 0.527 346 P HA 0.026 nan 4.420 nan 0.000 0.268 346 P C -0.036 177.335 177.300 0.118 0.000 1.204 346 P CA 0.269 63.399 63.100 0.050 0.000 0.768 346 P CB 0.848 32.560 31.700 0.020 0.000 0.842 347 S N 2.249 118.018 115.700 0.115 0.000 2.387 347 S HA -0.189 4.298 4.470 0.027 0.000 0.230 347 S C 1.621 176.357 174.600 0.228 0.000 1.035 347 S CA 1.297 59.638 58.200 0.234 0.000 1.014 347 S CB -0.347 62.915 63.200 0.103 0.000 0.836 347 S HN 0.501 nan 8.310 nan 0.000 0.466 348 K N 1.555 122.032 120.400 0.129 0.000 2.025 348 K HA -0.043 4.294 4.320 0.027 0.000 0.207 348 K C 1.878 178.541 176.600 0.104 0.000 1.049 348 K CA 1.167 57.519 56.287 0.108 0.000 0.933 348 K CB -0.581 31.956 32.500 0.063 0.000 0.714 348 K HN 0.512 nan 8.250 nan 0.000 0.438 349 E N 1.064 121.307 120.200 0.072 0.000 2.268 349 E HA -0.056 4.311 4.350 0.027 0.000 0.195 349 E C 0.048 176.660 176.600 0.020 0.000 0.995 349 E CA 0.181 56.603 56.400 0.036 0.000 0.836 349 E CB 0.119 29.822 29.700 0.005 0.000 0.763 349 E HN -0.049 nan 8.360 nan 0.000 0.491 350 V N 3.388 123.323 119.914 0.035 0.000 2.427 350 V HA 0.016 4.152 4.120 0.027 0.000 0.268 350 V C 0.398 176.513 176.094 0.036 0.000 1.046 350 V CA -0.244 62.001 62.300 -0.092 0.000 0.970 350 V CB 0.873 32.485 31.823 -0.352 0.000 1.001 350 V HN 0.058 nan 8.190 nan 0.000 0.476 351 E N 2.903 123.107 120.200 0.006 0.000 2.366 351 E HA 0.040 4.406 4.350 0.027 0.000 0.266 351 E C 0.787 177.530 176.600 0.238 0.000 1.051 351 E CA -0.209 56.263 56.400 0.121 0.000 0.884 351 E CB 1.044 30.787 29.700 0.071 0.000 1.006 351 E HN 0.739 nan 8.360 nan 0.000 0.417 352 D N 1.620 122.225 120.400 0.342 0.000 2.158 352 D HA -0.198 4.459 4.640 0.027 0.000 0.197 352 D C 0.741 177.243 176.300 0.337 0.000 0.995 352 D CA 1.412 55.683 54.000 0.451 0.000 0.846 352 D CB 0.228 41.230 40.800 0.337 0.000 0.941 352 D HN 0.290 nan 8.370 nan 0.000 0.456 353 D N -0.120 120.410 120.400 0.218 0.000 2.219 353 D HA -0.092 4.564 4.640 0.027 0.000 0.205 353 D C 1.835 178.239 176.300 0.174 0.000 0.970 353 D CA 0.579 54.684 54.000 0.175 0.000 0.851 353 D CB -0.171 40.704 40.800 0.124 0.000 0.943 353 D HN 0.523 nan 8.370 nan 0.000 0.488 354 E N -0.581 119.699 120.200 0.133 0.000 2.107 354 E HA -0.131 4.235 4.350 0.027 0.000 0.191 354 E C 1.687 178.374 176.600 0.145 0.000 0.982 354 E CA 0.501 56.975 56.400 0.124 0.000 0.809 354 E CB -0.100 29.584 29.700 -0.027 0.000 0.756 354 E HN 0.385 nan 8.360 nan 0.000 0.459 355 Y N 1.396 121.736 120.300 0.067 0.000 2.293 355 Y HA -0.125 4.441 4.550 0.028 0.000 0.291 355 Y C 2.104 178.079 175.900 0.126 0.000 1.137 355 Y CA 1.042 59.131 58.100 -0.018 0.000 1.202 355 Y CB -0.002 38.067 38.460 -0.652 0.000 0.990 355 Y HN -0.093 nan 8.280 nan 0.000 0.537 356 K N -0.360 120.198 120.400 0.263 0.000 2.062 356 K HA -0.054 4.282 4.320 0.027 0.000 0.205 356 K C 2.392 179.079 176.600 0.145 0.000 1.051 356 K CA 0.990 57.400 56.287 0.204 0.000 0.941 356 K CB -0.336 32.280 32.500 0.193 0.000 0.719 356 K HN 0.223 nan 8.250 nan 0.000 0.440 357 A N 0.996 123.930 122.820 0.190 0.000 1.972 357 A HA -0.159 4.178 4.320 0.027 0.000 0.219 357 A C 1.950 179.551 177.584 0.027 0.000 1.169 357 A CA 1.050 53.219 52.037 0.219 0.000 0.635 357 A CB -0.658 18.582 19.000 0.401 0.000 0.810 357 A HN 0.390 nan 8.150 nan 0.000 0.446 358 F N -1.376 118.357 119.950 -0.361 0.000 2.206 358 F HA -0.132 4.411 4.527 0.027 0.000 0.298 358 F C 2.074 177.617 175.800 -0.429 0.000 1.090 358 F CA 1.679 59.155 58.000 -0.873 0.000 1.323 358 F CB -0.191 38.471 39.000 -0.564 0.000 1.028 358 F HN 0.359 nan 8.300 nan 0.000 0.492 359 Y N 1.663 121.534 120.300 -0.714 0.000 2.224 359 Y HA -0.164 4.403 4.550 0.027 0.000 0.289 359 Y C 1.986 177.209 175.900 -1.128 0.000 1.146 359 Y CA 1.898 59.213 58.100 -1.308 0.000 1.182 359 Y CB -0.453 37.304 38.460 -1.172 0.000 0.983 359 Y HN -0.006 nan 8.280 nan 0.000 0.524 360 K N -0.370 119.621 120.400 -0.682 0.000 2.366 360 K HA -0.047 4.289 4.320 0.027 0.000 0.198 360 K C 2.234 178.553 176.600 -0.468 0.000 1.044 360 K CA 0.957 56.913 56.287 -0.553 0.000 0.973 360 K CB -0.110 32.263 32.500 -0.210 0.000 0.767 360 K HN 0.386 nan 8.250 nan 0.000 0.475 361 S N 0.919 116.352 115.700 -0.446 0.000 2.406 361 S HA -0.129 4.358 4.470 0.027 0.000 0.228 361 S C 1.782 176.270 174.600 -0.187 0.000 1.020 361 S CA 0.651 58.735 58.200 -0.193 0.000 0.965 361 S CB -0.396 62.776 63.200 -0.046 0.000 0.798 361 S HN 0.480 nan 8.310 nan 0.000 0.488 362 F N 1.608 121.300 119.950 -0.431 0.000 2.712 362 F HA 0.469 5.012 4.527 0.027 0.000 0.297 362 F C 2.044 177.626 175.800 -0.363 0.000 1.114 362 F CA 0.128 57.920 58.000 -0.348 0.000 1.305 362 F CB -0.364 38.432 39.000 -0.338 0.000 1.086 362 F HN 0.257 nan 8.300 nan 0.000 0.599 363 S N 0.437 115.550 115.700 -0.979 0.000 2.458 363 S HA 0.207 4.693 4.470 0.027 0.000 0.223 363 S C 1.552 175.870 174.600 -0.469 0.000 1.019 363 S CA 0.665 58.407 58.200 -0.764 0.000 0.937 363 S CB -0.629 61.812 63.200 -1.265 0.000 0.788 363 S HN 0.683 nan 8.310 nan 0.000 0.511 364 K N -0.676 119.463 120.400 -0.436 0.000 3.069 364 K HA -0.225 4.111 4.320 0.027 0.000 0.267 364 K C 0.803 177.273 176.600 -0.217 0.000 1.082 364 K CA 2.280 58.411 56.287 -0.258 0.000 0.782 364 K CB -3.031 29.366 32.500 -0.172 0.000 1.230 364 K HN 1.124 nan 8.250 nan 0.000 0.488 365 E N -0.673 119.357 120.200 -0.284 0.000 2.385 365 E HA 0.355 4.722 4.350 0.027 0.000 0.194 365 E C 1.703 178.251 176.600 -0.087 0.000 1.013 365 E CA 1.512 57.808 56.400 -0.174 0.000 0.866 365 E CB -0.206 29.382 29.700 -0.188 0.000 0.832 365 E HN 2.221 nan 8.360 nan 0.000 0.500 366 S N -0.106 115.539 115.700 -0.092 0.000 1.616 366 S HA -0.271 4.215 4.470 0.027 0.000 0.237 366 S C 0.464 175.074 174.600 0.016 0.000 0.811 366 S CA 1.914 60.097 58.200 -0.028 0.000 1.381 366 S CB -2.142 61.052 63.200 -0.010 0.000 1.728 366 S HN 0.991 nan 8.310 nan 0.000 0.522 367 D N 2.561 122.985 120.400 0.041 0.000 2.383 367 D HA 0.554 5.210 4.640 0.027 0.000 0.248 367 D C -0.214 176.169 176.300 0.138 0.000 1.170 367 D CA -0.311 53.736 54.000 0.078 0.000 0.977 367 D CB 0.024 40.866 40.800 0.071 0.000 1.120 367 D HN 0.300 nan 8.370 nan 0.000 0.481 368 D N -0.090 120.375 120.400 0.109 0.000 2.357 368 D HA 0.248 4.905 4.640 0.027 0.000 0.242 368 D C -1.900 174.387 176.300 -0.021 0.000 1.153 368 D CA -1.087 52.967 54.000 0.089 0.000 0.918 368 D CB 0.167 41.021 40.800 0.091 0.000 1.181 368 D HN 0.276 nan 8.370 nan 0.000 0.435 369 P HA 0.073 nan 4.420 nan 0.000 0.277 369 P C 0.545 177.831 177.300 -0.025 0.000 1.240 369 P CA -0.415 62.421 63.100 -0.440 0.000 0.798 369 P CB 1.048 32.359 31.700 -0.649 0.000 0.979 370 M N 1.079 120.715 119.600 0.060 0.000 2.132 370 M HA 0.010 4.506 4.480 0.027 0.000 0.263 370 M C 0.395 176.777 176.300 0.137 0.000 1.065 370 M CA 1.770 57.153 55.300 0.137 0.000 1.122 370 M CB -0.096 32.641 32.600 0.228 0.000 1.365 370 M HN 0.511 nan 8.290 nan 0.000 0.411 371 A N -1.113 121.799 122.820 0.155 0.000 2.606 371 A HA 0.600 4.937 4.320 0.027 0.000 0.293 371 A C -1.812 175.867 177.584 0.158 0.000 1.082 371 A CA -0.724 51.364 52.037 0.085 0.000 0.685 371 A CB 0.950 19.981 19.000 0.052 0.000 1.284 371 A HN 0.514 nan 8.150 nan 0.000 0.408 372 Y N -1.272 119.020 120.300 -0.013 0.000 2.625 372 Y HA 0.860 5.427 4.550 0.028 0.000 0.338 372 Y C -1.250 174.548 175.900 -0.171 0.000 1.123 372 Y CA -1.522 56.480 58.100 -0.165 0.000 1.046 372 Y CB 1.332 39.614 38.460 -0.296 0.000 1.299 372 Y HN 0.834 nan 8.280 nan 0.000 0.464 373 I N 2.179 122.792 120.570 0.073 0.000 2.692 373 I HA 0.352 4.538 4.170 0.027 0.000 0.293 373 I C -1.906 174.395 176.117 0.306 0.000 1.200 373 I CA -0.566 60.812 61.300 0.129 0.000 1.036 373 I CB 1.968 40.027 38.000 0.097 0.000 1.258 373 I HN 1.020 nan 8.210 nan 0.000 0.421 374 H N 7.968 127.159 119.070 0.203 0.000 2.800 374 H HA 0.505 5.077 4.556 0.027 0.000 0.322 374 H C -1.912 173.551 175.328 0.225 0.000 0.979 374 H CA -0.653 55.514 56.048 0.198 0.000 1.277 374 H CB 1.188 31.124 29.762 0.289 0.000 1.484 374 H HN 0.503 nan 8.280 nan 0.000 0.512 375 F N 1.339 121.245 119.950 -0.073 0.000 2.629 375 F HA 0.566 5.110 4.527 0.028 0.000 0.316 375 F C -1.295 174.390 175.800 -0.192 0.000 1.081 375 F CA -1.005 56.894 58.000 -0.168 0.000 0.954 375 F CB 1.749 40.689 39.000 -0.100 0.000 1.337 375 F HN 0.122 nan 8.300 nan 0.000 0.474 376 T N 2.089 116.593 114.554 -0.085 0.000 2.770 376 T HA 0.703 5.069 4.350 0.027 0.000 0.283 376 T C -0.212 174.419 174.700 -0.116 0.000 0.988 376 T CA -0.448 61.544 62.100 -0.179 0.000 0.957 376 T CB 1.178 69.968 68.868 -0.130 0.000 0.930 376 T HN 0.925 nan 8.240 nan 0.000 0.443 377 A N 3.825 126.424 122.820 -0.369 0.000 2.354 377 A HA 0.652 4.989 4.320 0.027 0.000 0.269 377 A C 0.262 177.706 177.584 -0.234 0.000 1.109 377 A CA -0.661 51.140 52.037 -0.394 0.000 0.800 377 A CB 0.290 18.633 19.000 -1.096 0.000 1.045 377 A HN 0.899 nan 8.150 nan 0.000 0.489 378 E N 1.321 121.447 120.200 -0.123 0.000 2.369 378 E HA 0.750 5.117 4.350 0.027 0.000 0.270 378 E C 0.267 176.850 176.600 -0.027 0.000 0.909 378 E CA -0.650 55.712 56.400 -0.062 0.000 0.775 378 E CB 1.563 31.235 29.700 -0.047 0.000 1.270 378 E HN 1.725 nan 8.360 nan 0.000 0.445 379 G N 1.919 110.715 108.800 -0.007 0.000 2.846 379 G HA2 -0.343 3.633 3.960 0.027 0.000 0.225 379 G HA3 -0.343 3.633 3.960 0.027 0.000 0.225 379 G C 0.703 175.619 174.900 0.028 0.000 1.285 379 G CA 0.137 45.242 45.100 0.009 0.000 1.055 379 G HN 0.674 nan 8.290 nan 0.000 0.579 380 E N -0.391 119.833 120.200 0.039 0.000 2.219 380 E HA 0.176 4.543 4.350 0.027 0.000 0.198 380 E C 0.809 177.456 176.600 0.078 0.000 0.998 380 E CA 1.551 57.983 56.400 0.053 0.000 0.818 380 E CB -0.011 29.722 29.700 0.054 0.000 0.741 380 E HN 0.854 nan 8.360 nan 0.000 0.477 381 V N -0.363 119.610 119.914 0.099 0.000 3.048 381 V HA 0.287 4.423 4.120 0.027 0.000 0.303 381 V C -1.271 174.900 176.094 0.128 0.000 1.214 381 V CA -0.324 62.063 62.300 0.145 0.000 0.984 381 V CB 2.311 34.265 31.823 0.218 0.000 1.054 381 V HN 0.194 nan 8.190 nan 0.000 0.430 382 T N 2.940 117.574 114.554 0.132 0.000 2.812 382 T HA 0.860 5.227 4.350 0.027 0.000 0.282 382 T C -0.882 173.917 174.700 0.164 0.000 0.990 382 T CA -0.427 61.707 62.100 0.057 0.000 0.960 382 T CB 1.127 70.012 68.868 0.028 0.000 0.948 382 T HN 1.205 nan 8.240 nan 0.000 0.438 383 F N -0.653 119.307 119.950 0.017 0.000 2.685 383 F HA 0.818 5.361 4.527 0.027 0.000 0.315 383 F C -1.345 174.413 175.800 -0.069 0.000 1.126 383 F CA -1.437 56.552 58.000 -0.017 0.000 0.950 383 F CB 1.636 40.621 39.000 -0.026 0.000 1.360 383 F HN 0.451 nan 8.300 nan 0.000 0.469 384 K N 1.350 121.834 120.400 0.141 0.000 2.324 384 K HA 0.679 5.016 4.320 0.027 0.000 0.253 384 K C -1.317 175.266 176.600 -0.028 0.000 0.932 384 K CA -0.922 55.356 56.287 -0.015 0.000 0.799 384 K CB 2.070 34.646 32.500 0.127 0.000 1.154 384 K HN 0.796 nan 8.250 nan 0.000 0.425 385 S N 3.003 118.526 115.700 -0.295 0.000 2.556 385 S HA 0.620 5.106 4.470 0.027 0.000 0.271 385 S C -1.471 173.033 174.600 -0.159 0.000 1.135 385 S CA -0.753 57.264 58.200 -0.305 0.000 0.858 385 S CB 0.924 63.904 63.200 -0.366 0.000 1.114 385 S HN 0.515 nan 8.310 nan 0.000 0.468 386 I N 4.051 124.611 120.570 -0.017 0.000 2.439 386 I HA 0.440 4.627 4.170 0.027 0.000 0.285 386 I C -1.026 175.088 176.117 -0.004 0.000 1.021 386 I CA -0.556 60.774 61.300 0.050 0.000 1.091 386 I CB 1.615 39.668 38.000 0.088 0.000 1.242 386 I HN 0.451 nan 8.210 nan 0.000 0.439 387 L N 5.770 126.975 121.223 -0.029 0.000 2.342 387 L HA 0.637 4.993 4.340 0.027 0.000 0.271 387 L C -1.135 175.636 176.870 -0.165 0.000 1.008 387 L CA -0.649 54.205 54.840 0.024 0.000 0.818 387 L CB 1.966 44.119 42.059 0.157 0.000 1.296 387 L HN 0.350 nan 8.230 nan 0.000 0.427 388 F N 0.471 120.579 119.950 0.265 0.000 2.563 388 F HA 0.551 5.094 4.527 0.027 0.000 0.316 388 F C -0.242 175.658 175.800 0.166 0.000 1.076 388 F CA -0.889 57.242 58.000 0.219 0.000 0.921 388 F CB 2.131 41.277 39.000 0.243 0.000 1.209 388 F HN -0.081 nan 8.300 nan 0.000 0.462 389 V N 4.346 124.464 119.914 0.339 0.000 2.370 389 V HA 0.414 4.550 4.120 0.027 0.000 0.283 389 V C -2.142 174.098 176.094 0.244 0.000 1.023 389 V CA -1.811 60.679 62.300 0.315 0.000 0.857 389 V CB 1.245 33.273 31.823 0.343 0.000 0.985 389 V HN 0.474 nan 8.190 nan 0.000 0.443 390 P HA 0.261 nan 4.420 nan 0.000 0.276 390 P C 0.480 177.981 177.300 0.335 0.000 1.261 390 P CA -0.251 63.027 63.100 0.296 0.000 0.800 390 P CB 0.894 32.841 31.700 0.412 0.000 1.066 391 T N -1.848 112.834 114.554 0.214 0.000 3.088 391 T HA 0.105 4.472 4.350 0.027 0.000 0.259 391 T C 0.440 175.150 174.700 0.017 0.000 1.122 391 T CA 0.690 62.864 62.100 0.124 0.000 1.095 391 T CB -0.174 68.737 68.868 0.072 0.000 0.930 391 T HN 0.375 nan 8.240 nan 0.000 0.508 392 S N 0.369 116.115 115.700 0.077 0.000 2.546 392 S HA 0.701 5.187 4.470 0.027 0.000 0.272 392 S C 0.089 174.717 174.600 0.046 0.000 1.140 392 S CA -1.125 57.030 58.200 -0.075 0.000 0.920 392 S CB 1.862 65.035 63.200 -0.045 0.000 1.083 392 S HN 0.443 nan 8.310 nan 0.000 0.476 409 I N 4.112 124.708 120.570 0.044 0.000 2.330 409 I HA 0.305 4.491 4.170 0.027 0.000 0.289 409 I C -0.345 175.744 176.117 -0.048 0.000 1.001 409 I CA -1.009 60.278 61.300 -0.023 0.000 1.193 409 I CB 1.424 39.383 38.000 -0.069 0.000 1.345 409 I HN 0.525 nan 8.210 nan 0.000 0.461 410 K N 5.466 125.830 120.400 -0.061 0.000 2.276 410 K HA 0.357 4.694 4.320 0.027 0.000 0.285 410 K C -0.577 175.992 176.600 -0.053 0.000 1.062 410 K CA -0.687 55.606 56.287 0.011 0.000 0.918 410 K CB 1.415 34.022 32.500 0.178 0.000 1.055 410 K HN 0.282 nan 8.250 nan 0.000 0.477 411 L N 4.830 125.910 121.223 -0.237 0.000 2.272 411 L HA 0.343 4.699 4.340 0.027 0.000 0.289 411 L C -1.499 175.172 176.870 -0.330 0.000 1.032 411 L CA -0.210 54.461 54.840 -0.282 0.000 0.810 411 L CB 0.240 42.043 42.059 -0.425 0.000 1.205 411 L HN 0.460 nan 8.230 nan 0.000 0.422 412 Y N 3.957 124.096 120.300 -0.268 0.000 2.446 412 Y HA 0.659 5.225 4.550 0.027 0.000 0.345 412 Y C -0.208 175.625 175.900 -0.111 0.000 0.984 412 Y CA -1.032 56.982 58.100 -0.144 0.000 1.058 412 Y CB 2.260 40.706 38.460 -0.025 0.000 1.220 412 Y HN 0.474 nan 8.280 nan 0.000 0.455 413 V N 0.501 120.443 119.914 0.047 0.000 2.483 413 V HA 0.593 4.729 4.120 0.027 0.000 0.297 413 V C -0.226 175.910 176.094 0.071 0.000 1.027 413 V CA -1.427 60.889 62.300 0.026 0.000 0.855 413 V CB 1.562 33.355 31.823 -0.050 0.000 0.995 413 V HN 0.917 nan 8.190 nan 0.000 0.424 414 R N 3.371 123.921 120.500 0.084 0.000 3.416 414 R HA -0.191 4.165 4.340 0.027 0.000 0.263 414 R C 0.829 177.200 176.300 0.118 0.000 1.053 414 R CA 0.757 56.908 56.100 0.084 0.000 0.705 414 R CB -1.550 28.780 30.300 0.049 0.000 1.124 414 R HN 0.978 nan 8.270 nan 0.000 0.444 415 R N -3.279 117.339 120.500 0.198 0.000 3.994 415 R HA -0.192 4.165 4.340 0.027 0.000 0.403 415 R C -0.498 176.001 176.300 0.332 0.000 1.126 415 R CA 1.382 57.643 56.100 0.267 0.000 1.143 415 R CB -1.396 28.976 30.300 0.120 0.000 1.695 415 R HN 0.159 nan 8.270 nan 0.000 0.555 416 V N 1.847 121.918 119.914 0.261 0.000 2.370 416 V HA 0.263 4.400 4.120 0.027 0.000 0.283 416 V C 0.238 176.359 176.094 0.045 0.000 1.023 416 V CA -0.657 61.746 62.300 0.172 0.000 0.857 416 V CB 1.087 32.956 31.823 0.077 0.000 0.985 416 V HN 0.143 nan 8.190 nan 0.000 0.443 417 F N 6.049 125.829 119.950 -0.282 0.000 2.602 417 F HA 0.147 4.691 4.527 0.027 0.000 0.385 417 F C 0.865 176.400 175.800 -0.441 0.000 1.063 417 F CA 0.278 57.780 58.000 -0.830 0.000 1.233 417 F CB 0.460 39.067 39.000 -0.656 0.000 1.067 417 F HN 0.341 nan 8.300 nan 0.000 0.564 418 I N 2.796 122.619 120.570 -1.244 0.000 3.345 418 I HA 0.154 4.340 4.170 0.027 0.000 0.258 418 I C 0.894 176.296 176.117 -1.191 0.000 1.134 418 I CA 0.750 61.496 61.300 -0.923 0.000 1.457 418 I CB -0.584 37.044 38.000 -0.621 0.000 1.425 418 I HN 0.613 nan 8.210 nan 0.000 0.461 419 T N 0.421 114.147 114.554 -1.380 0.000 2.700 419 T HA 0.304 4.671 4.350 0.027 0.000 0.307 419 T C -1.594 172.736 174.700 -0.616 0.000 1.580 419 T CA -0.291 61.242 62.100 -0.945 0.000 0.992 419 T CB 1.584 69.968 68.868 -0.807 0.000 1.577 419 T HN 0.327 nan 8.240 nan 0.000 0.496 420 D N -0.170 120.103 120.400 -0.211 0.000 2.563 420 D HA 0.225 4.882 4.640 0.027 0.000 0.256 420 D C -0.059 176.276 176.300 0.058 0.000 1.400 420 D CA -0.174 53.827 54.000 0.002 0.000 0.800 420 D CB 0.249 41.191 40.800 0.237 0.000 1.145 420 D HN 0.381 nan 8.370 nan 0.000 0.501 421 D N 0.038 120.456 120.400 0.031 0.000 2.424 421 D HA 0.095 4.751 4.640 0.027 0.000 0.220 421 D C -0.421 176.057 176.300 0.296 0.000 1.150 421 D CA -0.236 53.851 54.000 0.145 0.000 0.831 421 D CB 0.044 40.936 40.800 0.154 0.000 0.981 421 D HN 0.109 nan 8.370 nan 0.000 0.500 422 F N 1.620 121.516 119.950 -0.090 0.000 2.423 422 F HA 0.129 4.672 4.527 0.027 0.000 0.356 422 F C 1.704 177.394 175.800 -0.184 0.000 1.170 422 F CA -1.346 56.570 58.000 -0.141 0.000 1.163 422 F CB 0.009 38.904 39.000 -0.175 0.000 1.318 422 F HN 0.099 nan 8.300 nan 0.000 0.569 423 H N -0.878 118.186 119.070 -0.009 0.000 2.457 423 H HA -0.037 4.535 4.556 0.027 0.000 0.294 423 H C 0.432 175.701 175.328 -0.099 0.000 1.064 423 H CA 1.436 57.426 56.048 -0.095 0.000 1.330 423 H CB 0.029 29.740 29.762 -0.085 0.000 1.395 423 H HN 0.246 nan 8.280 nan 0.000 0.541 424 D N 0.323 120.394 120.400 -0.548 0.000 2.460 424 D HA 0.037 4.694 4.640 0.027 0.000 0.229 424 D C 1.181 177.355 176.300 -0.209 0.000 1.170 424 D CA -0.037 53.756 54.000 -0.344 0.000 0.827 424 D CB 0.158 40.704 40.800 -0.423 0.000 0.973 424 D HN 0.381 nan 8.370 nan 0.000 0.496 425 M N -0.418 119.090 119.600 -0.154 0.000 2.213 425 M HA -0.013 4.484 4.480 0.027 0.000 0.263 425 M C 0.614 176.837 176.300 -0.127 0.000 1.062 425 M CA 1.170 56.402 55.300 -0.113 0.000 1.105 425 M CB -0.088 32.458 32.600 -0.090 0.000 1.385 425 M HN 0.031 nan 8.290 nan 0.000 0.417 426 M N 0.009 119.521 119.600 -0.147 0.000 2.662 426 M HA 0.437 4.934 4.480 0.027 0.000 0.310 426 M C -2.225 173.965 176.300 -0.183 0.000 1.204 426 M CA -2.359 52.833 55.300 -0.180 0.000 0.891 426 M CB 1.266 33.731 32.600 -0.224 0.000 1.732 426 M HN -0.173 nan 8.290 nan 0.000 0.467 427 P HA 0.171 nan 4.420 nan 0.000 0.274 427 P C 0.220 177.412 177.300 -0.180 0.000 1.231 427 P CA -0.143 62.851 63.100 -0.177 0.000 0.790 427 P CB 1.135 32.710 31.700 -0.208 0.000 0.951 428 K N 1.648 122.027 120.400 -0.034 0.000 2.113 428 K HA -0.220 4.116 4.320 0.027 0.000 0.208 428 K C 2.030 178.662 176.600 0.054 0.000 1.047 428 K CA 1.826 58.123 56.287 0.017 0.000 0.928 428 K CB -0.616 31.923 32.500 0.065 0.000 0.716 428 K HN 0.576 nan 8.250 nan 0.000 0.446 429 Y N -0.809 119.511 120.300 0.033 0.000 2.421 429 Y HA -0.002 4.565 4.550 0.029 0.000 0.292 429 Y C 0.982 176.959 175.900 0.129 0.000 1.136 429 Y CA 0.600 58.753 58.100 0.087 0.000 1.255 429 Y CB -0.178 38.332 38.460 0.082 0.000 0.991 429 Y HN -0.066 nan 8.280 nan 0.000 0.552 430 L N 2.415 123.352 121.223 -0.476 0.000 2.928 430 L HA 0.139 4.495 4.340 0.027 0.000 0.246 430 L C 1.092 177.604 176.870 -0.597 0.000 1.239 430 L CA -0.133 54.313 54.840 -0.655 0.000 1.035 430 L CB -0.366 41.220 42.059 -0.788 0.000 1.360 430 L HN 0.337 nan 8.230 nan 0.000 0.529 431 N N 0.644 119.211 118.700 -0.221 0.000 2.635 431 N HA -0.231 4.525 4.740 0.027 0.000 0.191 431 N C 1.293 176.790 175.510 -0.021 0.000 1.155 431 N CA 0.884 53.873 53.050 -0.101 0.000 0.927 431 N CB -0.453 38.046 38.487 0.020 0.000 0.976 431 N HN 0.547 nan 8.380 nan 0.000 0.448 432 F N -0.942 118.992 119.950 -0.025 0.000 2.754 432 F HA 0.392 4.936 4.527 0.027 0.000 0.297 432 F C 0.411 176.218 175.800 0.013 0.000 1.122 432 F CA -0.848 57.149 58.000 -0.004 0.000 1.400 432 F CB -0.597 38.324 39.000 -0.132 0.000 1.117 432 F HN -0.232 nan 8.300 nan 0.000 0.587 433 V N 2.345 121.955 119.914 -0.507 0.000 2.521 433 V HA 0.432 4.568 4.120 0.027 0.000 0.286 433 V C 0.368 176.504 176.094 0.070 0.000 1.034 433 V CA 0.125 62.290 62.300 -0.225 0.000 1.045 433 V CB -0.123 31.480 31.823 -0.367 0.000 0.974 433 V HN 0.442 nan 8.190 nan 0.000 0.480 434 K N 2.539 123.117 120.400 0.296 0.000 2.259 434 K HA 0.921 5.258 4.320 0.027 0.000 0.252 434 K C 0.095 177.018 176.600 0.539 0.000 0.936 434 K CA -0.056 56.497 56.287 0.444 0.000 0.810 434 K CB 1.993 34.861 32.500 0.614 0.000 1.143 434 K HN 1.490 nan 8.250 nan 0.000 0.427 435 G N -0.927 108.060 108.800 0.311 0.000 2.325 435 G HA2 0.571 4.547 3.960 0.027 0.000 0.295 435 G HA3 0.571 4.547 3.960 0.027 0.000 0.295 435 G C -1.264 173.569 174.900 -0.112 0.000 1.274 435 G CA 0.332 45.556 45.100 0.208 0.000 0.857 435 G HN 1.779 nan 8.290 nan 0.000 0.499 436 V N -2.680 117.156 119.914 -0.130 0.000 2.823 436 V HA 0.929 5.065 4.120 0.027 0.000 0.312 436 V C -0.669 175.208 176.094 -0.360 0.000 1.072 436 V CA -1.116 60.964 62.300 -0.367 0.000 0.937 436 V CB 1.602 32.927 31.823 -0.830 0.000 1.013 436 V HN 1.046 nan 8.190 nan 0.000 0.430 437 V N 2.394 122.091 119.914 -0.362 0.000 2.569 437 V HA 0.582 4.718 4.120 0.027 0.000 0.301 437 V C -1.389 174.554 176.094 -0.253 0.000 1.044 437 V CA -0.061 62.065 62.300 -0.290 0.000 0.874 437 V CB 1.683 33.318 31.823 -0.313 0.000 1.002 437 V HN 1.087 nan 8.190 nan 0.000 0.424 438 D N 3.246 123.544 120.400 -0.170 0.000 2.469 438 D HA 0.521 5.178 4.640 0.027 0.000 0.251 438 D C -0.342 176.027 176.300 0.116 0.000 1.173 438 D CA -0.067 53.929 54.000 -0.007 0.000 0.882 438 D CB 1.825 42.657 40.800 0.052 0.000 1.129 438 D HN 0.607 nan 8.370 nan 0.000 0.549 439 S N 2.142 117.895 115.700 0.088 0.000 2.501 439 S HA 0.496 4.982 4.470 0.027 0.000 0.301 439 S C -0.026 174.622 174.600 0.081 0.000 1.096 439 S CA -0.781 57.489 58.200 0.116 0.000 1.063 439 S CB 1.936 65.177 63.200 0.068 0.000 1.042 439 S HN 0.180 nan 8.310 nan 0.000 0.494 440 D N 0.762 121.213 120.400 0.084 0.000 2.369 440 D HA 0.163 4.820 4.640 0.027 0.000 0.211 440 D C 0.006 176.330 176.300 0.040 0.000 1.077 440 D CA 0.122 54.156 54.000 0.056 0.000 0.842 440 D CB 0.195 41.028 40.800 0.055 0.000 0.947 440 D HN 0.530 nan 8.370 nan 0.000 0.509 441 D N -0.143 120.285 120.400 0.047 0.000 2.389 441 D HA 0.120 4.777 4.640 0.027 0.000 0.206 441 D C 0.730 177.021 176.300 -0.014 0.000 1.055 441 D CA 0.020 54.043 54.000 0.038 0.000 0.856 441 D CB 1.217 42.062 40.800 0.076 0.000 0.957 441 D HN 0.182 nan 8.370 nan 0.000 0.509 442 L N 2.324 123.511 121.223 -0.059 0.000 2.399 442 L HA 0.296 4.652 4.340 0.027 0.000 0.266 442 L C -1.936 174.830 176.870 -0.174 0.000 1.114 442 L CA -1.722 53.004 54.840 -0.189 0.000 0.804 442 L CB 0.746 42.703 42.059 -0.170 0.000 1.146 442 L HN -0.195 nan 8.230 nan 0.000 0.451 443 P HA -0.002 nan 4.420 nan 0.000 0.271 443 P C 0.040 177.282 177.300 -0.096 0.000 1.216 443 P CA -0.255 62.762 63.100 -0.139 0.000 0.776 443 P CB 1.526 33.144 31.700 -0.136 0.000 0.881 444 L N 3.628 124.818 121.223 -0.055 0.000 2.265 444 L HA 0.220 4.577 4.340 0.027 0.000 0.195 444 L C 1.171 178.021 176.870 -0.033 0.000 1.083 444 L CA 1.263 56.078 54.840 -0.043 0.000 0.798 444 L CB -0.751 41.295 42.059 -0.021 0.000 0.989 444 L HN 0.205 nan 8.230 nan 0.000 0.472 445 N N 1.190 119.878 118.700 -0.019 0.000 2.652 445 N HA 0.212 4.969 4.740 0.027 0.000 0.259 445 N C 0.068 175.574 175.510 -0.007 0.000 1.240 445 N CA 0.712 53.756 53.050 -0.010 0.000 0.951 445 N CB 0.051 38.537 38.487 -0.002 0.000 1.281 445 N HN 0.387 nan 8.380 nan 0.000 0.507 446 V N -1.052 118.855 119.914 -0.013 0.000 3.155 446 V HA 0.513 4.649 4.120 0.027 0.000 0.313 446 V C 0.396 176.491 176.094 0.001 0.000 1.162 446 V CA -1.033 61.266 62.300 -0.002 0.000 1.048 446 V CB 1.766 33.589 31.823 0.001 0.000 1.092 446 V HN 0.129 nan 8.190 nan 0.000 0.447 447 S N -0.484 115.225 115.700 0.014 0.000 2.592 447 S HA 0.349 4.835 4.470 0.027 0.000 0.271 447 S C 1.232 175.859 174.600 0.046 0.000 1.326 447 S CA -0.048 58.166 58.200 0.022 0.000 1.024 447 S CB 1.021 64.234 63.200 0.022 0.000 0.921 447 S HN 0.720 nan 8.310 nan 0.000 0.527 448 R N 2.112 122.651 120.500 0.065 0.000 2.081 448 R HA 0.014 4.371 4.340 0.027 0.000 0.235 448 R C 2.718 179.108 176.300 0.151 0.000 1.131 448 R CA 2.247 58.445 56.100 0.164 0.000 0.960 448 R CB -1.270 29.133 30.300 0.172 0.000 0.856 448 R HN 0.877 nan 8.270 nan 0.000 0.436 449 E N -0.211 120.023 120.200 0.056 0.000 2.038 449 E HA -0.196 4.170 4.350 0.027 0.000 0.195 449 E C 2.043 178.632 176.600 -0.018 0.000 1.000 449 E CA 2.053 58.448 56.400 -0.009 0.000 0.803 449 E CB -1.444 28.253 29.700 -0.005 0.000 0.750 449 E HN 0.494 nan 8.360 nan 0.000 0.448 450 T N 1.109 115.673 114.554 0.016 0.000 2.652 450 T HA -0.120 4.247 4.350 0.027 0.000 0.267 450 T C 1.915 176.648 174.700 0.055 0.000 1.039 450 T CA 1.340 63.457 62.100 0.029 0.000 1.153 450 T CB -0.367 68.525 68.868 0.039 0.000 0.863 450 T HN 0.333 nan 8.240 nan 0.000 0.428 451 L N 1.145 122.413 121.223 0.076 0.000 2.275 451 L HA -0.042 4.314 4.340 0.027 0.000 0.215 451 L C 2.287 179.232 176.870 0.125 0.000 1.119 451 L CA 1.650 56.553 54.840 0.105 0.000 0.790 451 L CB -0.851 41.262 42.059 0.089 0.000 0.919 451 L HN 0.400 nan 8.230 nan 0.000 0.443 452 Q N -0.403 119.385 119.800 -0.020 0.000 2.230 452 Q HA -0.210 4.146 4.340 0.027 0.000 0.202 452 Q C 1.154 177.032 176.000 -0.203 0.000 0.963 452 Q CA 1.218 56.801 55.803 -0.366 0.000 0.866 452 Q CB 0.249 28.476 28.738 -0.852 0.000 0.931 452 Q HN 0.481 nan 8.270 nan 0.000 0.452 453 Q N -0.523 119.221 119.800 -0.093 0.000 2.204 453 Q HA 0.101 4.458 4.340 0.027 0.000 0.209 453 Q C -0.731 175.267 176.000 -0.003 0.000 0.861 453 Q CA -0.045 55.721 55.803 -0.062 0.000 0.971 453 Q CB 0.570 29.268 28.738 -0.066 0.000 1.095 453 Q HN 0.276 nan 8.270 nan 0.000 0.486 454 H N 0.268 119.311 119.070 -0.045 0.000 2.764 454 H HA 0.099 4.671 4.556 0.027 0.000 0.341 454 H C 1.292 176.607 175.328 -0.022 0.000 1.072 454 H CA 1.043 57.078 56.048 -0.022 0.000 1.444 454 H CB 1.062 30.821 29.762 -0.005 0.000 1.458 454 H HN 0.208 nan 8.280 nan 0.000 0.572 455 K N 4.564 124.732 120.400 -0.386 0.000 2.113 455 K HA -0.148 4.189 4.320 0.027 0.000 0.208 455 K C 2.085 178.677 176.600 -0.013 0.000 1.047 455 K CA 1.621 57.793 56.287 -0.191 0.000 0.928 455 K CB -0.464 31.891 32.500 -0.242 0.000 0.716 455 K HN 0.470 nan 8.250 nan 0.000 0.446 456 L N -0.061 121.259 121.223 0.162 0.000 2.291 456 L HA 0.083 4.439 4.340 0.027 0.000 0.214 456 L C 2.348 179.303 176.870 0.142 0.000 1.120 456 L CA 0.852 55.819 54.840 0.212 0.000 0.799 456 L CB -0.555 41.682 42.059 0.297 0.000 0.925 456 L HN 0.401 nan 8.230 nan 0.000 0.446 457 L N -0.576 120.734 121.223 0.145 0.000 2.141 457 L HA -0.167 4.190 4.340 0.027 0.000 0.209 457 L C 2.288 179.157 176.870 -0.002 0.000 1.094 457 L CA 1.655 56.520 54.840 0.041 0.000 0.763 457 L CB -0.474 41.616 42.059 0.052 0.000 0.908 457 L HN 0.195 nan 8.230 nan 0.000 0.437 458 K N -1.621 118.785 120.400 0.010 0.000 2.217 458 K HA -0.027 4.309 4.320 0.027 0.000 0.202 458 K C 1.861 178.471 176.600 0.016 0.000 1.051 458 K CA 1.144 57.428 56.287 -0.006 0.000 0.952 458 K CB -0.117 32.376 32.500 -0.012 0.000 0.736 458 K HN 0.200 nan 8.250 nan 0.000 0.453 459 V N 1.581 121.521 119.914 0.043 0.000 2.453 459 V HA -0.179 3.958 4.120 0.027 0.000 0.247 459 V C 2.084 178.249 176.094 0.118 0.000 1.048 459 V CA 1.381 63.728 62.300 0.079 0.000 1.049 459 V CB -0.386 31.495 31.823 0.097 0.000 0.672 459 V HN 0.267 nan 8.190 nan 0.000 0.457 460 I N -0.378 120.234 120.570 0.070 0.000 2.252 460 I HA -0.205 3.981 4.170 0.027 0.000 0.245 460 I C 2.810 178.903 176.117 -0.041 0.000 1.102 460 I CA 1.438 62.717 61.300 -0.034 0.000 1.385 460 I CB -0.419 37.361 38.000 -0.367 0.000 1.064 460 I HN 0.219 nan 8.210 nan 0.000 0.414 461 R N 1.134 121.606 120.500 -0.046 0.000 2.091 461 R HA -0.207 4.149 4.340 0.027 0.000 0.238 461 R C 2.673 178.973 176.300 -0.000 0.000 1.136 461 R CA 2.133 58.207 56.100 -0.043 0.000 0.959 461 R CB -0.543 29.724 30.300 -0.056 0.000 0.856 461 R HN 0.352 nan 8.270 nan 0.000 0.437 462 K N 1.718 122.134 120.400 0.028 0.000 2.097 462 K HA -0.156 4.180 4.320 0.027 0.000 0.205 462 K C 1.878 178.514 176.600 0.060 0.000 1.050 462 K CA 1.644 57.954 56.287 0.038 0.000 0.938 462 K CB -0.347 32.177 32.500 0.041 0.000 0.718 462 K HN 0.275 nan 8.250 nan 0.000 0.442 463 K N 0.019 120.495 120.400 0.127 0.000 2.155 463 K HA 0.164 4.501 4.320 0.027 0.000 0.203 463 K C 2.183 178.877 176.600 0.157 0.000 1.052 463 K CA 0.981 57.369 56.287 0.168 0.000 0.948 463 K CB -0.184 32.523 32.500 0.345 0.000 0.728 463 K HN 0.276 nan 8.250 nan 0.000 0.448 464 L N 0.558 121.894 121.223 0.188 0.000 2.046 464 L HA -0.184 4.172 4.340 0.027 0.000 0.208 464 L C 2.297 179.178 176.870 0.019 0.000 1.077 464 L CA 0.957 55.889 54.840 0.155 0.000 0.747 464 L CB -0.590 41.516 42.059 0.079 0.000 0.896 464 L HN -0.016 nan 8.230 nan 0.000 0.432 465 V N 0.057 119.963 119.914 -0.014 0.000 2.261 465 V HA -0.291 3.845 4.120 0.027 0.000 0.246 465 V C 2.599 178.675 176.094 -0.031 0.000 1.047 465 V CA 1.854 64.129 62.300 -0.042 0.000 1.015 465 V CB -0.711 31.100 31.823 -0.019 0.000 0.642 465 V HN 0.428 nan 8.190 nan 0.000 0.446 466 R N 0.142 120.623 120.500 -0.032 0.000 2.105 466 R HA -0.131 4.225 4.340 0.027 0.000 0.239 466 R C 2.336 178.558 176.300 -0.129 0.000 1.135 466 R CA 1.123 57.188 56.100 -0.058 0.000 0.967 466 R CB -0.332 29.937 30.300 -0.051 0.000 0.861 466 R HN 0.384 nan 8.270 nan 0.000 0.442 467 K N -0.085 120.182 120.400 -0.222 0.000 2.228 467 K HA 0.015 4.352 4.320 0.027 0.000 0.202 467 K C 1.991 178.469 176.600 -0.203 0.000 1.051 467 K CA 1.119 57.175 56.287 -0.385 0.000 0.960 467 K CB -0.170 31.738 32.500 -0.987 0.000 0.743 467 K HN 0.141 nan 8.250 nan 0.000 0.458 468 T N 2.275 116.767 114.554 -0.103 0.000 2.777 468 T HA -0.013 4.354 4.350 0.027 0.000 0.266 468 T C 1.998 176.680 174.700 -0.030 0.000 1.040 468 T CA 0.866 62.939 62.100 -0.046 0.000 1.141 468 T CB -0.116 68.713 68.868 -0.065 0.000 0.868 468 T HN 0.087 nan 8.240 nan 0.000 0.444 469 L N 0.853 122.063 121.223 -0.023 0.000 2.093 469 L HA -0.095 4.262 4.340 0.027 0.000 0.208 469 L C 2.415 179.258 176.870 -0.045 0.000 1.085 469 L CA 1.018 55.859 54.840 0.002 0.000 0.755 469 L CB -0.631 41.449 42.059 0.034 0.000 0.904 469 L HN 0.144 nan 8.230 nan 0.000 0.435 470 D N -0.070 120.282 120.400 -0.080 0.000 2.123 470 D HA -0.242 4.415 4.640 0.027 0.000 0.196 470 D C 2.140 178.383 176.300 -0.094 0.000 0.992 470 D CA 1.359 55.299 54.000 -0.100 0.000 0.833 470 D CB -0.101 40.612 40.800 -0.144 0.000 0.954 470 D HN 0.289 nan 8.370 nan 0.000 0.455 471 M N 0.022 119.572 119.600 -0.084 0.000 2.086 471 M HA -0.125 4.371 4.480 0.027 0.000 0.261 471 M C 1.974 178.231 176.300 -0.072 0.000 1.067 471 M CA 1.372 56.630 55.300 -0.069 0.000 1.116 471 M CB -0.037 32.544 32.600 -0.032 0.000 1.348 471 M HN -0.078 nan 8.290 nan 0.000 0.407 472 I N 0.207 120.731 120.570 -0.077 0.000 2.454 472 I HA -0.295 3.891 4.170 0.027 0.000 0.254 472 I C 2.442 178.459 176.117 -0.167 0.000 1.156 472 I CA 1.276 62.474 61.300 -0.171 0.000 1.433 472 I CB -0.471 37.415 38.000 -0.190 0.000 1.082 472 I HN 0.415 nan 8.210 nan 0.000 0.432 473 K N 0.926 121.245 120.400 -0.135 0.000 2.243 473 K HA -0.081 4.256 4.320 0.027 0.000 0.201 473 K C 1.807 178.329 176.600 -0.131 0.000 1.051 473 K CA 0.626 56.817 56.287 -0.160 0.000 0.970 473 K CB 0.267 32.694 32.500 -0.121 0.000 0.755 473 K HN 0.051 nan 8.250 nan 0.000 0.465 474 K N 0.805 121.144 120.400 -0.101 0.000 2.439 474 K HA 0.046 4.382 4.320 0.027 0.000 0.197 474 K C 0.596 177.159 176.600 -0.061 0.000 1.041 474 K CA 0.348 56.584 56.287 -0.084 0.000 0.970 474 K CB -0.069 32.376 32.500 -0.092 0.000 0.773 474 K HN 0.244 nan 8.250 nan 0.000 0.479 475 I N 2.062 122.609 120.570 -0.037 0.000 2.618 475 I HA -0.048 4.139 4.170 0.027 0.000 0.284 475 I C 0.691 176.834 176.117 0.043 0.000 1.146 475 I CA -0.412 60.907 61.300 0.031 0.000 1.425 475 I CB 0.620 38.693 38.000 0.122 0.000 1.383 475 I HN -0.022 nan 8.210 nan 0.000 0.562 476 A N 5.418 128.267 122.820 0.049 0.000 2.520 476 A HA -0.002 4.335 4.320 0.027 0.000 0.235 476 A C 1.128 178.766 177.584 0.090 0.000 1.065 476 A CA -0.316 51.748 52.037 0.045 0.000 0.764 476 A CB 0.100 19.124 19.000 0.040 0.000 1.002 476 A HN 0.839 nan 8.150 nan 0.000 0.502 477 D N 1.292 121.726 120.400 0.056 0.000 2.177 477 D HA -0.215 4.441 4.640 0.027 0.000 0.189 477 D C 1.670 178.045 176.300 0.126 0.000 1.002 477 D CA 2.311 56.355 54.000 0.072 0.000 0.845 477 D CB -0.290 40.526 40.800 0.028 0.000 0.960 477 D HN 0.807 nan 8.370 nan 0.000 0.447 478 E N 0.418 120.671 120.200 0.088 0.000 2.058 478 E HA -0.195 4.171 4.350 0.027 0.000 0.194 478 E C 2.131 178.798 176.600 0.112 0.000 0.997 478 E CA 0.842 57.292 56.400 0.085 0.000 0.801 478 E CB -0.140 29.594 29.700 0.056 0.000 0.746 478 E HN 0.251 nan 8.360 nan 0.000 0.450 479 K N 0.400 120.871 120.400 0.118 0.000 2.103 479 K HA -0.226 4.110 4.320 0.027 0.000 0.207 479 K C 2.155 178.863 176.600 0.179 0.000 1.048 479 K CA 1.208 57.571 56.287 0.127 0.000 0.930 479 K CB -0.216 32.353 32.500 0.116 0.000 0.716 479 K HN 0.104 nan 8.250 nan 0.000 0.444 480 Y N 1.741 122.112 120.300 0.118 0.000 2.114 480 Y HA -0.250 4.316 4.550 0.027 0.000 0.284 480 Y C 1.843 177.897 175.900 0.258 0.000 1.143 480 Y CA 2.081 60.289 58.100 0.180 0.000 1.135 480 Y CB -0.171 38.338 38.460 0.082 0.000 0.980 480 Y HN 0.205 nan 8.280 nan 0.000 0.499 481 N N 0.302 119.154 118.700 0.253 0.000 2.135 481 N HA -0.143 4.613 4.740 0.027 0.000 0.186 481 N C 1.353 176.939 175.510 0.127 0.000 1.027 481 N CA 1.551 54.703 53.050 0.170 0.000 0.849 481 N CB -0.566 37.992 38.487 0.119 0.000 1.002 481 N HN 0.429 nan 8.380 nan 0.000 0.425 482 D N -0.138 120.319 120.400 0.096 0.000 2.097 482 D HA -0.049 4.608 4.640 0.027 0.000 0.197 482 D C 1.550 177.872 176.300 0.036 0.000 0.984 482 D CA 1.355 55.393 54.000 0.063 0.000 0.826 482 D CB -0.200 40.631 40.800 0.052 0.000 0.973 482 D HN 0.262 nan 8.370 nan 0.000 0.460 483 T N -0.498 114.081 114.554 0.041 0.000 3.156 483 T HA 0.058 4.424 4.350 0.027 0.000 0.236 483 T C 1.627 176.299 174.700 -0.046 0.000 0.978 483 T CA -0.238 61.863 62.100 0.001 0.000 1.240 483 T CB -0.553 68.340 68.868 0.041 0.000 0.951 483 T HN 0.010 nan 8.240 nan 0.000 0.420 484 F N 1.437 121.315 119.950 -0.119 0.000 2.046 484 F HA -0.128 4.415 4.527 0.027 0.000 0.297 484 F C 2.311 177.953 175.800 -0.263 0.000 1.123 484 F CA 1.628 59.537 58.000 -0.153 0.000 1.199 484 F CB -0.271 38.599 39.000 -0.217 0.000 0.972 484 F HN 0.267 nan 8.300 nan 0.000 0.474 485 W N 1.709 122.812 121.300 -0.328 0.000 2.321 485 W HA -0.355 4.321 4.660 0.027 0.000 0.306 485 W C 2.414 178.748 176.519 -0.309 0.000 1.217 485 W CA 2.976 60.136 57.345 -0.307 0.000 1.257 485 W CB -0.635 28.692 29.460 -0.221 0.000 1.145 485 W HN 0.158 nan 8.180 nan 0.000 0.509 486 K N 0.505 120.743 120.400 -0.270 0.000 2.097 486 K HA -0.213 4.123 4.320 0.027 0.000 0.206 486 K C 1.661 177.944 176.600 -0.528 0.000 1.049 486 K CA 1.817 57.917 56.287 -0.312 0.000 0.933 486 K CB -0.803 31.594 32.500 -0.172 0.000 0.717 486 K HN 0.224 nan 8.250 nan 0.000 0.442 487 E N -0.837 118.933 120.200 -0.716 0.000 2.030 487 E HA 0.089 4.455 4.350 0.027 0.000 0.189 487 E C 1.421 177.228 176.600 -1.321 0.000 0.974 487 E CA 1.032 56.781 56.400 -1.085 0.000 0.807 487 E CB -0.031 28.795 29.700 -1.457 0.000 0.771 487 E HN 0.677 nan 8.360 nan 0.000 0.451 488 F N -0.036 119.288 119.950 -1.043 0.000 2.654 488 F HA 0.315 4.858 4.527 0.027 0.000 0.303 488 F C 1.903 177.139 175.800 -0.940 0.000 1.099 488 F CA -0.129 57.210 58.000 -1.103 0.000 1.270 488 F CB 0.321 38.350 39.000 -1.617 0.000 1.024 488 F HN 0.019 nan 8.300 nan 0.000 0.548 489 G N 0.432 108.567 108.800 -1.109 0.000 2.469 489 G HA2 -0.264 3.713 3.960 0.027 0.000 0.219 489 G HA3 -0.264 3.713 3.960 0.027 0.000 0.219 489 G C 1.709 176.051 174.900 -0.931 0.000 1.150 489 G CA 1.751 45.763 45.100 -1.814 0.000 0.763 489 G HN 0.272 nan 8.290 nan 0.000 0.561 490 T N 1.167 115.389 114.554 -0.553 0.000 2.788 490 T HA -0.118 4.249 4.350 0.027 0.000 0.268 490 T C 2.291 176.939 174.700 -0.086 0.000 1.044 490 T CA 1.423 63.382 62.100 -0.236 0.000 1.139 490 T CB -0.312 68.453 68.868 -0.171 0.000 0.867 490 T HN 0.365 nan 8.240 nan 0.000 0.454 491 N N 1.139 119.813 118.700 -0.044 0.000 2.166 491 N HA -0.026 4.730 4.740 0.027 0.000 0.186 491 N C 1.639 177.296 175.510 0.244 0.000 1.019 491 N CA 0.840 53.999 53.050 0.182 0.000 0.856 491 N CB -0.275 38.407 38.487 0.326 0.000 0.993 491 N HN 0.261 nan 8.380 nan 0.000 0.426 492 I N 1.164 121.847 120.570 0.187 0.000 2.315 492 I HA -0.183 4.004 4.170 0.027 0.000 0.248 492 I C 1.735 177.921 176.117 0.116 0.000 1.117 492 I CA 1.264 62.710 61.300 0.244 0.000 1.404 492 I CB -0.799 37.459 38.000 0.430 0.000 1.071 492 I HN 0.207 nan 8.210 nan 0.000 0.419 493 K N 0.779 121.236 120.400 0.096 0.000 2.057 493 K HA -0.103 4.233 4.320 0.027 0.000 0.207 493 K C 2.185 178.796 176.600 0.018 0.000 1.049 493 K CA 1.091 57.432 56.287 0.090 0.000 0.931 493 K CB -0.230 32.337 32.500 0.111 0.000 0.714 493 K HN 0.250 nan 8.250 nan 0.000 0.440 494 L N 0.363 121.585 121.223 -0.001 0.000 2.141 494 L HA -0.097 4.260 4.340 0.027 0.000 0.209 494 L C 2.534 179.287 176.870 -0.194 0.000 1.094 494 L CA 1.134 55.955 54.840 -0.032 0.000 0.763 494 L CB -0.739 41.346 42.059 0.043 0.000 0.908 494 L HN 0.342 nan 8.230 nan 0.000 0.437 495 G N -0.260 108.296 108.800 -0.406 0.000 2.421 495 G HA2 -0.211 3.765 3.960 0.027 0.000 0.216 495 G HA3 -0.211 3.765 3.960 0.027 0.000 0.216 495 G C 1.590 176.155 174.900 -0.558 0.000 1.171 495 G CA 0.912 45.315 45.100 -1.161 0.000 0.775 495 G HN 0.176 nan 8.290 nan 0.000 0.543 496 V N 1.246 121.024 119.914 -0.227 0.000 2.380 496 V HA -0.206 3.930 4.120 0.027 0.000 0.251 496 V C 2.766 178.831 176.094 -0.050 0.000 1.063 496 V CA 1.729 63.983 62.300 -0.075 0.000 1.055 496 V CB -0.366 31.466 31.823 0.016 0.000 0.657 496 V HN 0.426 nan 8.190 nan 0.000 0.455 497 I N -0.457 120.076 120.570 -0.061 0.000 2.333 497 I HA -0.166 4.020 4.170 0.027 0.000 0.246 497 I C 2.544 178.654 176.117 -0.012 0.000 1.106 497 I CA 1.689 62.987 61.300 -0.002 0.000 1.411 497 I CB -0.322 37.680 38.000 0.003 0.000 1.082 497 I HN 0.371 nan 8.210 nan 0.000 0.420 498 E N 0.855 120.985 120.200 -0.116 0.000 2.033 498 E HA -0.203 4.164 4.350 0.027 0.000 0.189 498 E C 0.558 176.957 176.600 -0.334 0.000 0.979 498 E CA 0.800 57.117 56.400 -0.138 0.000 0.802 498 E CB 0.240 29.913 29.700 -0.045 0.000 0.763 498 E HN 0.145 nan 8.360 nan 0.000 0.449 499 D N 0.032 120.258 120.400 -0.290 0.000 2.441 499 D HA 0.009 4.665 4.640 0.027 0.000 0.221 499 D C 0.499 176.700 176.300 -0.165 0.000 1.156 499 D CA -0.091 53.769 54.000 -0.233 0.000 0.896 499 D CB 0.314 41.097 40.800 -0.028 0.000 1.028 499 D HN 0.267 nan 8.370 nan 0.000 0.509 500 H N 1.271 120.359 119.070 0.030 0.000 2.389 500 H HA -0.054 4.518 4.556 0.027 0.000 0.299 500 H C 1.685 177.032 175.328 0.033 0.000 1.081 500 H CA 0.673 56.737 56.048 0.027 0.000 1.345 500 H CB -0.146 29.633 29.762 0.027 0.000 1.393 500 H HN 0.268 nan 8.280 nan 0.000 0.520 501 S N 0.870 116.637 115.700 0.111 0.000 2.383 501 S HA -0.063 4.423 4.470 0.027 0.000 0.227 501 S C 1.500 176.139 174.600 0.065 0.000 1.026 501 S CA 0.804 59.053 58.200 0.081 0.000 0.981 501 S CB 0.064 63.301 63.200 0.062 0.000 0.818 501 S HN 0.487 nan 8.310 nan 0.000 0.472 502 N N 0.482 119.220 118.700 0.063 0.000 2.204 502 N HA 0.183 4.940 4.740 0.027 0.000 0.219 502 N C 1.222 176.771 175.510 0.065 0.000 1.151 502 N CA -0.088 53.002 53.050 0.068 0.000 0.867 502 N CB 0.253 38.798 38.487 0.095 0.000 1.043 502 N HN 0.324 nan 8.380 nan 0.000 0.516 503 R N 0.940 121.478 120.500 0.063 0.000 2.096 503 R HA -0.107 4.250 4.340 0.027 0.000 0.240 503 R C 1.394 177.753 176.300 0.098 0.000 1.139 503 R CA 2.035 58.178 56.100 0.071 0.000 0.952 503 R CB -0.136 30.218 30.300 0.090 0.000 0.854 503 R HN -0.000 nan 8.270 nan 0.000 0.436 504 T N 0.349 114.956 114.554 0.088 0.000 2.788 504 T HA -0.092 4.274 4.350 0.027 0.000 0.268 504 T C 1.772 176.533 174.700 0.102 0.000 1.044 504 T CA 1.487 63.641 62.100 0.091 0.000 1.139 504 T CB -0.173 68.716 68.868 0.034 0.000 0.867 504 T HN 0.371 nan 8.240 nan 0.000 0.454 505 R N 0.418 120.964 120.500 0.077 0.000 2.096 505 R HA 0.089 4.445 4.340 0.027 0.000 0.235 505 R C 2.370 178.730 176.300 0.100 0.000 1.127 505 R CA 0.964 57.107 56.100 0.072 0.000 0.968 505 R CB -0.424 29.908 30.300 0.053 0.000 0.861 505 R HN 0.349 nan 8.270 nan 0.000 0.440 506 L N -0.177 121.114 121.223 0.112 0.000 2.179 506 L HA -0.024 4.332 4.340 0.027 0.000 0.208 506 L C 2.580 179.539 176.870 0.149 0.000 1.096 506 L CA 0.757 55.675 54.840 0.129 0.000 0.779 506 L CB -0.406 41.702 42.059 0.082 0.000 0.922 506 L HN 0.213 nan 8.230 nan 0.000 0.443 507 A N 0.250 123.177 122.820 0.178 0.000 1.978 507 A HA -0.218 4.119 4.320 0.027 0.000 0.220 507 A C 2.206 179.901 177.584 0.186 0.000 1.170 507 A CA 1.570 53.742 52.037 0.224 0.000 0.636 507 A CB -0.319 18.922 19.000 0.400 0.000 0.810 507 A HN 0.332 nan 8.150 nan 0.000 0.448 508 K N -0.612 119.935 120.400 0.244 0.000 2.486 508 K HA 0.169 4.506 4.320 0.027 0.000 0.194 508 K C 1.165 177.771 176.600 0.010 0.000 1.033 508 K CA 0.490 56.881 56.287 0.174 0.000 1.004 508 K CB -0.111 32.496 32.500 0.180 0.000 0.798 508 K HN 0.471 nan 8.250 nan 0.000 0.495 509 L N 0.642 121.891 121.223 0.044 0.000 2.513 509 L HA 0.128 4.485 4.340 0.027 0.000 0.222 509 L C 0.564 177.495 176.870 0.101 0.000 1.096 509 L CA -0.171 54.712 54.840 0.070 0.000 0.857 509 L CB 0.061 42.252 42.059 0.220 0.000 1.026 509 L HN 0.078 nan 8.230 nan 0.000 0.469 510 L N 1.308 122.517 121.223 -0.023 0.000 2.485 510 L HA 0.080 4.437 4.340 0.027 0.000 0.275 510 L C 0.114 176.522 176.870 -0.771 0.000 1.207 510 L CA 0.312 54.967 54.840 -0.308 0.000 0.855 510 L CB 0.101 42.044 42.059 -0.193 0.000 1.114 510 L HN 0.137 nan 8.230 nan 0.000 0.485 511 R N 3.182 122.746 120.500 -1.560 0.000 2.686 511 R HA 0.659 5.016 4.340 0.027 0.000 0.283 511 R C -1.287 174.264 176.300 -1.248 0.000 0.978 511 R CA -0.732 54.580 56.100 -1.314 0.000 0.897 511 R CB 1.979 31.320 30.300 -1.597 0.000 1.192 511 R HN 0.332 nan 8.270 nan 0.000 0.457 512 F N -0.194 119.618 119.950 -0.229 0.000 2.643 512 F HA 0.386 4.932 4.527 0.032 0.000 0.314 512 F C 0.489 176.302 175.800 0.021 0.000 1.096 512 F CA -1.029 56.945 58.000 -0.043 0.000 0.953 512 F CB 1.615 40.609 39.000 -0.011 0.000 1.345 512 F HN 0.122 nan 8.300 nan 0.000 0.468 513 Q N 0.885 120.885 119.800 0.332 0.000 2.306 513 Q HA 0.633 4.989 4.340 0.027 0.000 0.241 513 Q C -0.526 175.649 176.000 0.292 0.000 0.948 513 Q CA -0.541 55.438 55.803 0.294 0.000 0.886 513 Q CB 1.765 30.701 28.738 0.330 0.000 1.227 513 Q HN 0.751 nan 8.270 nan 0.000 0.457 514 S N -1.373 114.485 115.700 0.262 0.000 2.656 514 S HA 0.234 4.720 4.470 0.027 0.000 0.273 514 S C 0.319 175.016 174.600 0.163 0.000 1.168 514 S CA -0.291 57.956 58.200 0.077 0.000 0.817 514 S CB 1.091 64.379 63.200 0.147 0.000 1.146 514 S HN 0.640 nan 8.310 nan 0.000 0.475 515 S N -0.359 115.335 115.700 -0.010 0.000 2.603 515 S HA -0.080 4.406 4.470 0.027 0.000 0.229 515 S C 1.361 176.091 174.600 0.217 0.000 0.972 515 S CA 1.276 59.604 58.200 0.214 0.000 0.935 515 S CB -0.886 62.404 63.200 0.150 0.000 0.769 515 S HN 0.874 nan 8.310 nan 0.000 0.536 516 H N 1.252 120.387 119.070 0.110 0.000 2.389 516 H HA 0.108 4.680 4.556 0.027 0.000 0.299 516 H C 0.763 176.187 175.328 0.159 0.000 1.081 516 H CA 1.934 58.044 56.048 0.103 0.000 1.345 516 H CB -0.006 29.807 29.762 0.085 0.000 1.393 516 H HN 0.615 nan 8.280 nan 0.000 0.520 517 H N -1.322 117.763 119.070 0.025 0.000 2.851 517 H HA 0.164 4.736 4.556 0.027 0.000 0.372 517 H C -1.825 173.543 175.328 0.067 0.000 1.158 517 H CA -1.713 54.314 56.048 -0.034 0.000 1.159 517 H CB 2.310 32.042 29.762 -0.049 0.000 1.757 517 H HN 0.072 nan 8.280 nan 0.000 0.546 518 P HA -0.139 nan 4.420 nan 0.000 0.218 518 P C 0.835 178.243 177.300 0.180 0.000 1.148 518 P CA 1.795 64.890 63.100 -0.008 0.000 0.822 518 P CB 0.522 32.140 31.700 -0.137 0.000 0.784 519 S N -3.681 112.274 115.700 0.426 0.000 2.882 519 S HA 0.103 4.590 4.470 0.027 0.000 0.258 519 S C 0.479 175.208 174.600 0.215 0.000 1.081 519 S CA -0.386 57.986 58.200 0.287 0.000 0.886 519 S CB -0.674 62.652 63.200 0.210 0.000 0.855 519 S HN -0.101 nan 8.310 nan 0.000 0.467 520 D N 3.281 123.767 120.400 0.144 0.000 2.506 520 D HA 0.249 4.906 4.640 0.027 0.000 0.234 520 D C 0.423 176.758 176.300 0.059 0.000 1.143 520 D CA 0.393 54.356 54.000 -0.062 0.000 0.871 520 D CB 0.401 40.984 40.800 -0.362 0.000 1.190 520 D HN 0.650 nan 8.370 nan 0.000 0.459 521 I N -1.862 118.720 120.570 0.020 0.000 2.664 521 I HA 0.585 4.771 4.170 0.027 0.000 0.308 521 I C 0.225 176.333 176.117 -0.014 0.000 0.984 521 I CA -0.540 60.765 61.300 0.008 0.000 1.213 521 I CB 1.993 39.937 38.000 -0.093 0.000 1.379 521 I HN 0.096 nan 8.210 nan 0.000 0.501 522 T N 2.122 116.673 114.554 -0.005 0.000 2.916 522 T HA 0.497 4.864 4.350 0.027 0.000 0.292 522 T C -0.289 174.371 174.700 -0.068 0.000 1.055 522 T CA -0.398 61.705 62.100 0.005 0.000 1.009 522 T CB 1.554 70.482 68.868 0.100 0.000 1.118 522 T HN 0.971 nan 8.240 nan 0.000 0.497 523 S N 2.734 118.393 115.700 -0.068 0.000 2.672 523 S HA 0.449 4.935 4.470 0.027 0.000 0.276 523 S C 1.525 176.079 174.600 -0.078 0.000 1.207 523 S CA -0.847 57.281 58.200 -0.120 0.000 1.002 523 S CB 0.583 63.718 63.200 -0.109 0.000 0.998 523 S HN 0.673 nan 8.310 nan 0.000 0.542 524 L N 0.364 121.457 121.223 -0.218 0.000 2.093 524 L HA -0.062 4.294 4.340 0.027 0.000 0.208 524 L C 2.072 178.873 176.870 -0.115 0.000 1.085 524 L CA 1.143 55.761 54.840 -0.371 0.000 0.755 524 L CB -0.601 40.784 42.059 -1.124 0.000 0.904 524 L HN 0.680 nan 8.230 nan 0.000 0.435 525 D N -0.011 120.409 120.400 0.034 0.000 2.123 525 D HA -0.201 4.455 4.640 0.027 0.000 0.196 525 D C 2.290 178.660 176.300 0.118 0.000 0.992 525 D CA 1.195 55.328 54.000 0.222 0.000 0.833 525 D CB -0.040 40.869 40.800 0.181 0.000 0.954 525 D HN 0.403 nan 8.370 nan 0.000 0.455 526 Q N -0.887 118.948 119.800 0.058 0.000 2.119 526 Q HA -0.167 4.189 4.340 0.027 0.000 0.201 526 Q C 1.994 178.006 176.000 0.020 0.000 0.972 526 Q CA 0.877 56.694 55.803 0.023 0.000 0.847 526 Q CB -0.149 28.591 28.738 0.003 0.000 0.903 526 Q HN 0.447 nan 8.270 nan 0.000 0.433 527 Y N 0.532 120.796 120.300 -0.059 0.000 2.163 527 Y HA -0.252 4.312 4.550 0.024 0.000 0.288 527 Y C 2.111 177.986 175.900 -0.042 0.000 1.136 527 Y CA 1.220 59.282 58.100 -0.063 0.000 1.147 527 Y CB -0.077 38.351 38.460 -0.053 0.000 0.987 527 Y HN -0.160 nan 8.280 nan 0.000 0.509 528 V N 0.705 120.789 119.914 0.283 0.000 2.332 528 V HA -0.305 3.831 4.120 0.027 0.000 0.248 528 V C 2.247 178.372 176.094 0.052 0.000 1.055 528 V CA 2.283 64.701 62.300 0.197 0.000 1.038 528 V CB -0.742 31.223 31.823 0.236 0.000 0.651 528 V HN 0.435 nan 8.190 nan 0.000 0.450 529 E N 0.404 120.619 120.200 0.024 0.000 2.268 529 E HA -0.174 4.192 4.350 0.027 0.000 0.195 529 E C 2.188 178.745 176.600 -0.072 0.000 0.995 529 E CA 1.280 57.668 56.400 -0.019 0.000 0.836 529 E CB -0.150 29.542 29.700 -0.013 0.000 0.763 529 E HN 0.512 nan 8.360 nan 0.000 0.491 530 R N -0.650 119.767 120.500 -0.137 0.000 2.280 530 R HA 0.225 4.582 4.340 0.027 0.000 0.195 530 R C 0.459 176.634 176.300 -0.210 0.000 0.935 530 R CA -0.116 55.861 56.100 -0.206 0.000 1.033 530 R CB -0.013 30.086 30.300 -0.335 0.000 0.964 530 R HN 0.250 nan 8.270 nan 0.000 0.489 531 M N 1.519 121.009 119.600 -0.183 0.000 2.247 531 M HA -0.028 4.468 4.480 0.027 0.000 0.318 531 M C 0.333 176.589 176.300 -0.073 0.000 1.054 531 M CA 0.985 56.213 55.300 -0.120 0.000 1.117 531 M CB 0.334 32.921 32.600 -0.021 0.000 1.515 531 M HN -0.131 nan 8.290 nan 0.000 0.442 532 K N 1.416 121.790 120.400 -0.044 0.000 2.219 532 K HA 0.003 4.339 4.320 0.027 0.000 0.258 532 K C 0.989 177.585 176.600 -0.007 0.000 1.008 532 K CA -0.259 55.997 56.287 -0.052 0.000 0.928 532 K CB 0.590 33.031 32.500 -0.099 0.000 0.983 532 K HN 0.639 nan 8.250 nan 0.000 0.484 533 E N 1.694 121.885 120.200 -0.014 0.000 2.068 533 E HA -0.305 4.062 4.350 0.027 0.000 0.207 533 E C 0.673 177.281 176.600 0.014 0.000 1.032 533 E CA 2.312 58.710 56.400 -0.003 0.000 0.839 533 E CB 0.092 29.790 29.700 -0.004 0.000 0.758 533 E HN 0.507 nan 8.360 nan 0.000 0.457 534 K N 1.264 121.684 120.400 0.033 0.000 2.981 534 K HA 0.175 4.512 4.320 0.027 0.000 0.213 534 K C -0.137 176.506 176.600 0.071 0.000 1.154 534 K CA -0.160 56.153 56.287 0.042 0.000 1.111 534 K CB 0.429 32.953 32.500 0.041 0.000 0.975 534 K HN 0.262 nan 8.250 nan 0.000 0.462 535 Q N 0.708 120.559 119.800 0.085 0.000 2.290 535 Q HA 0.218 4.574 4.340 0.027 0.000 0.259 535 Q C -0.830 175.185 176.000 0.025 0.000 0.941 535 Q CA -0.424 55.451 55.803 0.120 0.000 0.912 535 Q CB 1.277 30.143 28.738 0.215 0.000 1.244 535 Q HN 0.396 nan 8.270 nan 0.000 0.441 536 D N 2.861 123.242 120.400 -0.032 0.000 2.417 536 D HA 0.128 4.784 4.640 0.027 0.000 0.207 536 D C -0.544 175.656 176.300 -0.167 0.000 1.075 536 D CA 0.501 54.454 54.000 -0.079 0.000 0.851 536 D CB 0.753 41.514 40.800 -0.065 0.000 0.976 536 D HN 0.381 nan 8.370 nan 0.000 0.505 537 K N 0.476 120.703 120.400 -0.288 0.000 2.267 537 K HA 0.557 4.893 4.320 0.027 0.000 0.246 537 K C -0.292 175.932 176.600 -0.627 0.000 0.954 537 K CA -0.641 55.347 56.287 -0.498 0.000 0.824 537 K CB 2.731 34.844 32.500 -0.646 0.000 1.167 537 K HN -0.200 nan 8.250 nan 0.000 0.431 538 I N 3.409 123.633 120.570 -0.576 0.000 2.306 538 I HA 0.194 4.381 4.170 0.027 0.000 0.288 538 I C -0.773 175.120 176.117 -0.373 0.000 1.036 538 I CA -0.670 60.312 61.300 -0.531 0.000 1.221 538 I CB 0.241 37.711 38.000 -0.884 0.000 1.385 538 I HN 0.418 nan 8.210 nan 0.000 0.472 539 Y N 6.858 127.179 120.300 0.036 0.000 2.335 539 Y HA 0.379 4.936 4.550 0.011 0.000 0.331 539 Y C 0.087 176.033 175.900 0.077 0.000 1.094 539 Y CA -0.531 57.578 58.100 0.015 0.000 1.253 539 Y CB 0.675 39.123 38.460 -0.020 0.000 1.203 539 Y HN 0.446 nan 8.280 nan 0.000 0.508 540 F N 2.178 122.181 119.950 0.089 0.000 2.576 540 F HA 0.764 5.314 4.527 0.038 0.000 0.313 540 F C -1.351 174.471 175.800 0.037 0.000 1.078 540 F CA -1.805 56.196 58.000 0.000 0.000 0.921 540 F CB 1.629 40.574 39.000 -0.092 0.000 1.232 540 F HN 0.353 nan 8.300 nan 0.000 0.459 541 M N 4.192 123.928 119.600 0.227 0.000 2.243 541 M HA 0.813 5.310 4.480 0.027 0.000 0.324 541 M C -1.485 175.016 176.300 0.335 0.000 1.031 541 M CA -0.735 54.691 55.300 0.210 0.000 0.949 541 M CB 1.581 34.388 32.600 0.344 0.000 1.615 541 M HN 0.945 nan 8.290 nan 0.000 0.430 542 A N 3.308 126.276 122.820 0.247 0.000 2.304 542 A HA 0.933 5.270 4.320 0.027 0.000 0.323 542 A C -0.118 177.540 177.584 0.124 0.000 1.195 542 A CA -0.073 52.094 52.037 0.216 0.000 0.826 542 A CB 0.570 19.701 19.000 0.218 0.000 1.184 542 A HN 1.045 nan 8.150 nan 0.000 0.496 543 G N -0.512 108.350 108.800 0.103 0.000 2.708 543 G HA2 0.478 4.454 3.960 0.027 0.000 0.289 543 G HA3 0.478 4.454 3.960 0.027 0.000 0.289 543 G C 0.651 175.575 174.900 0.039 0.000 1.416 543 G CA 0.312 45.444 45.100 0.054 0.000 0.829 543 G HN 1.235 nan 8.290 nan 0.000 0.480 544 S N -1.355 114.354 115.700 0.015 0.000 2.461 544 S HA 0.230 4.717 4.470 0.027 0.000 0.228 544 S C 1.164 175.776 174.600 0.019 0.000 1.005 544 S CA 1.134 59.342 58.200 0.014 0.000 0.942 544 S CB -0.318 62.882 63.200 -0.001 0.000 0.776 544 S HN 1.758 nan 8.310 nan 0.000 0.514 545 S N -0.408 115.300 115.700 0.012 0.000 2.625 545 S HA 0.646 5.133 4.470 0.027 0.000 0.271 545 S C 0.172 174.764 174.600 -0.013 0.000 1.161 545 S CA -0.765 57.441 58.200 0.009 0.000 0.820 545 S CB 1.702 64.899 63.200 -0.004 0.000 1.137 545 S HN 0.114 nan 8.310 nan 0.000 0.470 546 R N 1.372 121.860 120.500 -0.020 0.000 2.073 546 R HA 0.096 4.452 4.340 0.027 0.000 0.234 546 R C 1.615 177.807 176.300 -0.181 0.000 1.134 546 R CA 1.889 57.935 56.100 -0.090 0.000 0.952 546 R CB -0.626 29.656 30.300 -0.031 0.000 0.850 546 R HN 0.620 nan 8.270 nan 0.000 0.433 547 K N 0.949 121.286 120.400 -0.104 0.000 2.147 547 K HA -0.188 4.149 4.320 0.027 0.000 0.205 547 K C 1.890 178.429 176.600 -0.103 0.000 1.049 547 K CA 1.985 58.212 56.287 -0.100 0.000 0.936 547 K CB -0.250 32.218 32.500 -0.054 0.000 0.722 547 K HN 0.721 nan 8.250 nan 0.000 0.446 548 E N 0.584 120.735 120.200 -0.081 0.000 2.158 548 E HA -0.013 4.353 4.350 0.027 0.000 0.191 548 E C 1.994 178.553 176.600 -0.068 0.000 0.982 548 E CA 0.846 57.210 56.400 -0.060 0.000 0.823 548 E CB -0.128 29.551 29.700 -0.034 0.000 0.766 548 E HN 0.125 nan 8.360 nan 0.000 0.468 549 A N 2.341 125.094 122.820 -0.112 0.000 1.873 549 A HA -0.237 4.099 4.320 0.027 0.000 0.215 549 A C 2.181 179.620 177.584 -0.242 0.000 1.186 549 A CA 1.602 53.571 52.037 -0.113 0.000 0.616 549 A CB -0.698 18.233 19.000 -0.115 0.000 0.823 549 A HN 0.555 nan 8.150 nan 0.000 0.442 550 E N 0.298 120.187 120.200 -0.518 0.000 2.347 550 E HA -0.073 4.293 4.350 0.027 0.000 0.196 550 E C 1.070 177.617 176.600 -0.088 0.000 1.008 550 E CA 1.172 57.330 56.400 -0.405 0.000 0.852 550 E CB -0.244 29.195 29.700 -0.435 0.000 0.783 550 E HN 0.568 nan 8.360 nan 0.000 0.505 551 S N 0.305 115.957 115.700 -0.080 0.000 2.562 551 S HA 0.200 4.687 4.470 0.027 0.000 0.246 551 S C 0.108 174.683 174.600 -0.042 0.000 1.056 551 S CA -0.681 57.494 58.200 -0.042 0.000 1.042 551 S CB 0.671 63.843 63.200 -0.047 0.000 0.822 551 S HN 0.130 nan 8.310 nan 0.000 0.465 552 S N 2.767 118.459 115.700 -0.013 0.000 2.565 552 S HA 0.405 4.891 4.470 0.027 0.000 0.274 552 S C -1.296 173.237 174.600 -0.112 0.000 1.309 552 S CA -1.522 56.654 58.200 -0.039 0.000 1.043 552 S CB 0.883 64.158 63.200 0.125 0.000 0.939 552 S HN 0.221 nan 8.310 nan 0.000 0.504 553 P HA -0.063 nan 4.420 nan 0.000 0.218 553 P C 1.130 178.317 177.300 -0.189 0.000 1.149 553 P CA 1.299 64.219 63.100 -0.300 0.000 0.817 553 P CB -0.159 31.267 31.700 -0.457 0.000 0.785 554 F N 0.541 120.497 119.950 0.010 0.000 2.192 554 F HA -0.164 4.378 4.527 0.025 0.000 0.301 554 F C 2.134 177.943 175.800 0.014 0.000 1.079 554 F CA 1.074 59.078 58.000 0.008 0.000 1.303 554 F CB -0.908 38.093 39.000 0.002 0.000 1.024 554 F HN -0.158 nan 8.300 nan 0.000 0.494 555 V N -3.439 116.598 119.914 0.205 0.000 3.647 555 V HA 0.103 4.240 4.120 0.027 0.000 0.279 555 V C 1.380 177.546 176.094 0.120 0.000 1.314 555 V CA 0.204 62.597 62.300 0.155 0.000 1.125 555 V CB -0.321 31.630 31.823 0.213 0.000 0.907 555 V HN 0.249 nan 8.190 nan 0.000 0.434 556 E N 1.351 121.602 120.200 0.084 0.000 2.049 556 E HA -0.277 4.089 4.350 0.027 0.000 0.198 556 E C 2.285 178.927 176.600 0.070 0.000 1.007 556 E CA 2.134 58.567 56.400 0.056 0.000 0.809 556 E CB -0.138 29.567 29.700 0.009 0.000 0.749 556 E HN 0.591 nan 8.360 nan 0.000 0.450 557 R N 0.400 120.945 120.500 0.075 0.000 2.119 557 R HA -0.006 4.351 4.340 0.027 0.000 0.222 557 R C 2.363 178.816 176.300 0.255 0.000 1.088 557 R CA 0.350 56.499 56.100 0.082 0.000 0.984 557 R CB 0.013 30.252 30.300 -0.102 0.000 0.884 557 R HN 0.113 nan 8.270 nan 0.000 0.447 558 L N 0.427 121.821 121.223 0.286 0.000 2.012 558 L HA -0.227 4.130 4.340 0.027 0.000 0.210 558 L C 2.215 179.241 176.870 0.261 0.000 1.073 558 L CA 1.351 56.340 54.840 0.248 0.000 0.748 558 L CB -0.416 41.595 42.059 -0.079 0.000 0.891 558 L HN 0.259 nan 8.230 nan 0.000 0.431 559 L N -0.297 121.028 121.223 0.169 0.000 2.017 559 L HA -0.250 4.107 4.340 0.027 0.000 0.208 559 L C 2.711 179.649 176.870 0.113 0.000 1.073 559 L CA 1.449 56.371 54.840 0.137 0.000 0.745 559 L CB -0.580 41.554 42.059 0.125 0.000 0.894 559 L HN 0.269 nan 8.230 nan 0.000 0.432 560 K N 0.295 120.760 120.400 0.108 0.000 2.097 560 K HA -0.176 4.161 4.320 0.027 0.000 0.206 560 K C 1.811 178.455 176.600 0.074 0.000 1.049 560 K CA 1.196 57.528 56.287 0.074 0.000 0.933 560 K CB 0.184 32.716 32.500 0.053 0.000 0.717 560 K HN 0.056 nan 8.250 nan 0.000 0.442 561 K N -0.612 119.869 120.400 0.136 0.000 2.487 561 K HA 0.048 4.384 4.320 0.027 0.000 0.192 561 K C 0.915 177.472 176.600 -0.071 0.000 1.027 561 K CA 0.884 57.235 56.287 0.106 0.000 1.054 561 K CB 0.560 33.250 32.500 0.317 0.000 0.824 561 K HN 0.500 nan 8.250 nan 0.000 0.510 562 G N 0.823 109.597 108.800 -0.044 0.000 2.144 562 G HA2 -0.253 3.723 3.960 0.027 0.000 0.218 562 G HA3 -0.253 3.723 3.960 0.027 0.000 0.218 562 G C -0.445 174.333 174.900 -0.204 0.000 0.988 562 G CA -0.360 44.659 45.100 -0.134 0.000 0.659 562 G HN 0.221 nan 8.290 nan 0.000 0.522 563 Y N 0.761 121.066 120.300 0.008 0.000 2.299 563 Y HA 0.562 5.139 4.550 0.045 0.000 0.326 563 Y C 0.829 176.732 175.900 0.005 0.000 1.164 563 Y CA -0.477 57.622 58.100 -0.002 0.000 1.234 563 Y CB 0.966 39.397 38.460 -0.050 0.000 1.219 563 Y HN 0.260 nan 8.280 nan 0.000 0.497 564 E N 1.821 122.096 120.200 0.125 0.000 2.266 564 E HA 0.550 4.916 4.350 0.027 0.000 0.277 564 E C -1.605 175.148 176.600 0.256 0.000 1.018 564 E CA -0.563 55.875 56.400 0.063 0.000 0.840 564 E CB 1.028 30.599 29.700 -0.216 0.000 1.082 564 E HN 0.441 nan 8.360 nan 0.000 0.395 565 V N 5.624 125.616 119.914 0.130 0.000 2.487 565 V HA 0.266 4.403 4.120 0.027 0.000 0.298 565 V C -0.037 175.934 176.094 -0.205 0.000 1.028 565 V CA -0.895 61.434 62.300 0.048 0.000 0.860 565 V CB 1.482 33.260 31.823 -0.074 0.000 0.991 565 V HN 0.684 nan 8.190 nan 0.000 0.427 566 I N 4.494 125.042 120.570 -0.036 0.000 2.529 566 I HA 0.261 4.448 4.170 0.027 0.000 0.284 566 I C -0.360 175.669 176.117 -0.147 0.000 1.082 566 I CA 0.104 61.343 61.300 -0.101 0.000 1.406 566 I CB 0.532 38.459 38.000 -0.121 0.000 1.405 566 I HN 0.560 nan 8.210 nan 0.000 0.548 567 Y N 5.785 126.174 120.300 0.148 0.000 2.331 567 Y HA 0.447 5.013 4.550 0.026 0.000 0.338 567 Y C 0.036 176.000 175.900 0.107 0.000 0.992 567 Y CA -0.837 57.346 58.100 0.138 0.000 1.121 567 Y CB 1.389 39.934 38.460 0.142 0.000 1.184 567 Y HN 0.270 nan 8.280 nan 0.000 0.469 568 L N 3.908 125.276 121.223 0.241 0.000 2.277 568 L HA 0.288 4.645 4.340 0.027 0.000 0.284 568 L C 0.652 177.619 176.870 0.161 0.000 1.028 568 L CA -0.333 54.588 54.840 0.135 0.000 0.835 568 L CB 1.175 43.225 42.059 -0.014 0.000 1.215 568 L HN 0.798 nan 8.230 nan 0.000 0.425 569 T N -1.944 112.717 114.554 0.178 0.000 3.092 569 T HA 0.279 4.645 4.350 0.027 0.000 0.258 569 T C 0.379 175.145 174.700 0.109 0.000 1.031 569 T CA -0.255 61.924 62.100 0.132 0.000 0.925 569 T CB 0.129 69.075 68.868 0.130 0.000 1.036 569 T HN 0.509 nan 8.240 nan 0.000 0.544 570 E N 1.188 121.461 120.200 0.122 0.000 2.312 570 E HA 0.329 4.696 4.350 0.027 0.000 0.267 570 E C -2.237 174.422 176.600 0.099 0.000 0.894 570 E CA -2.673 53.789 56.400 0.103 0.000 0.773 570 E CB 2.320 32.089 29.700 0.114 0.000 1.241 570 E HN -0.120 nan 8.360 nan 0.000 0.432 571 P HA -0.185 nan 4.420 nan 0.000 0.215 571 P C 1.484 178.920 177.300 0.226 0.000 1.157 571 P CA 0.700 63.879 63.100 0.131 0.000 0.868 571 P CB 0.173 31.948 31.700 0.125 0.000 0.788 572 V N 0.338 120.375 119.914 0.204 0.000 2.568 572 V HA -0.248 3.888 4.120 0.027 0.000 0.253 572 V C 1.536 177.764 176.094 0.223 0.000 1.072 572 V CA 2.237 64.683 62.300 0.244 0.000 1.084 572 V CB -1.203 30.691 31.823 0.118 0.000 0.676 572 V HN 0.008 nan 8.190 nan 0.000 0.469 573 D N -0.033 120.457 120.400 0.150 0.000 2.116 573 D HA -0.235 4.421 4.640 0.027 0.000 0.193 573 D C 2.065 178.305 176.300 -0.100 0.000 0.998 573 D CA 1.874 55.921 54.000 0.079 0.000 0.836 573 D CB -0.256 40.589 40.800 0.073 0.000 0.951 573 D HN 0.609 nan 8.370 nan 0.000 0.449 574 E N -0.300 119.824 120.200 -0.128 0.000 2.038 574 E HA -0.199 4.167 4.350 0.027 0.000 0.195 574 E C 2.067 178.514 176.600 -0.255 0.000 1.000 574 E CA 1.178 57.420 56.400 -0.264 0.000 0.803 574 E CB -0.329 29.174 29.700 -0.327 0.000 0.750 574 E HN 0.407 nan 8.360 nan 0.000 0.448 575 Y N -0.420 119.844 120.300 -0.061 0.000 2.181 575 Y HA -0.240 4.329 4.550 0.031 0.000 0.288 575 Y C 2.765 178.624 175.900 -0.069 0.000 1.146 575 Y CA 1.167 59.243 58.100 -0.039 0.000 1.164 575 Y CB -1.063 37.393 38.460 -0.008 0.000 0.982 575 Y HN 0.295 nan 8.280 nan 0.000 0.515 576 C N 0.419 119.778 119.300 0.098 0.000 2.393 576 C HA -0.200 4.276 4.460 0.027 0.000 0.276 576 C C 2.646 177.565 174.990 -0.118 0.000 1.215 576 C CA 1.107 60.142 59.018 0.027 0.000 1.743 576 C CB -1.325 26.471 27.740 0.093 0.000 2.044 576 C HN 0.509 nan 8.230 nan 0.000 0.464 577 I N 0.840 121.220 120.570 -0.316 0.000 2.286 577 I HA -0.187 4.000 4.170 0.027 0.000 0.248 577 I C 2.567 178.409 176.117 -0.457 0.000 1.115 577 I CA 1.832 62.738 61.300 -0.657 0.000 1.392 577 I CB -1.746 35.600 38.000 -1.091 0.000 1.065 577 I HN 0.621 nan 8.210 nan 0.000 0.418 578 Q N 1.023 120.669 119.800 -0.256 0.000 2.170 578 Q HA -0.125 4.231 4.340 0.027 0.000 0.203 578 Q C 2.035 178.012 176.000 -0.038 0.000 0.976 578 Q CA 1.740 57.478 55.803 -0.109 0.000 0.858 578 Q CB 0.022 28.736 28.738 -0.039 0.000 0.907 578 Q HN 0.479 nan 8.270 nan 0.000 0.433 579 A N -0.023 122.784 122.820 -0.021 0.000 2.238 579 A HA 0.095 4.431 4.320 0.027 0.000 0.208 579 A C 0.423 178.022 177.584 0.024 0.000 1.177 579 A CA 0.022 52.074 52.037 0.026 0.000 0.804 579 A CB 0.199 19.231 19.000 0.053 0.000 0.823 579 A HN 0.326 nan 8.150 nan 0.000 0.482 580 L N 0.997 122.207 121.223 -0.021 0.000 2.313 580 L HA 0.422 4.778 4.340 0.027 0.000 0.273 580 L C -1.753 175.186 176.870 0.116 0.000 1.028 580 L CA -1.927 52.940 54.840 0.046 0.000 0.871 580 L CB 1.534 43.590 42.059 -0.004 0.000 1.242 580 L HN -0.035 nan 8.230 nan 0.000 0.434 581 P HA -0.064 nan 4.420 nan 0.000 0.226 581 P C -0.669 176.740 177.300 0.182 0.000 1.153 581 P CA 0.724 63.902 63.100 0.129 0.000 0.777 581 P CB 0.274 32.020 31.700 0.076 0.000 0.794 582 E N -2.196 118.142 120.200 0.230 0.000 2.389 582 E HA 0.447 4.813 4.350 0.027 0.000 0.281 582 E C -1.917 174.830 176.600 0.246 0.000 1.072 582 E CA -0.971 55.537 56.400 0.181 0.000 0.845 582 E CB 0.497 30.227 29.700 0.050 0.000 1.239 582 E HN -0.152 nan 8.360 nan 0.000 0.434 583 F N 2.356 122.287 119.950 -0.032 0.000 2.507 583 F HA 0.355 4.897 4.527 0.025 0.000 0.328 583 F C -0.265 175.486 175.800 -0.082 0.000 1.136 583 F CA -0.494 57.492 58.000 -0.022 0.000 0.930 583 F CB 1.626 40.622 39.000 -0.006 0.000 1.166 583 F HN 0.770 nan 8.300 nan 0.000 0.436 584 D N 4.651 124.661 120.400 -0.651 0.000 2.686 584 D HA -0.187 4.470 4.640 0.027 0.000 0.235 584 D C 1.083 177.265 176.300 -0.197 0.000 1.160 584 D CA 1.971 55.697 54.000 -0.457 0.000 0.645 584 D CB -0.995 39.498 40.800 -0.511 0.000 1.039 584 D HN 1.375 nan 8.370 nan 0.000 0.423 585 G N -0.782 107.930 108.800 -0.146 0.000 2.179 585 G HA2 -0.363 3.614 3.960 0.027 0.000 0.260 585 G HA3 -0.363 3.614 3.960 0.027 0.000 0.260 585 G C 0.317 175.165 174.900 -0.088 0.000 0.977 585 G CA 0.731 45.775 45.100 -0.094 0.000 0.641 585 G HN 0.576 nan 8.290 nan 0.000 0.533 586 K N 0.655 120.989 120.400 -0.109 0.000 2.164 586 K HA 0.725 5.061 4.320 0.027 0.000 0.258 586 K C 0.456 176.925 176.600 -0.218 0.000 0.951 586 K CA -0.727 55.465 56.287 -0.158 0.000 0.844 586 K CB 0.880 33.268 32.500 -0.185 0.000 1.099 586 K HN 0.138 nan 8.250 nan 0.000 0.435 587 R N 1.768 122.146 120.500 -0.204 0.000 2.536 587 R HA 0.394 4.750 4.340 0.027 0.000 0.279 587 R C -0.313 175.833 176.300 -0.257 0.000 1.001 587 R CA -0.613 55.401 56.100 -0.145 0.000 1.027 587 R CB 0.301 30.564 30.300 -0.062 0.000 1.096 587 R HN 0.460 nan 8.270 nan 0.000 0.502 588 F N 0.711 120.630 119.950 -0.052 0.000 2.384 588 F HA 0.196 4.737 4.527 0.024 0.000 0.338 588 F C 0.883 176.682 175.800 -0.001 0.000 1.103 588 F CA -0.276 57.712 58.000 -0.020 0.000 1.157 588 F CB 0.977 40.001 39.000 0.039 0.000 1.167 588 F HN 0.210 nan 8.300 nan 0.000 0.529 589 Q N 2.992 122.860 119.800 0.114 0.000 2.309 589 Q HA 0.244 4.600 4.340 0.027 0.000 0.270 589 Q C -1.081 174.772 176.000 -0.245 0.000 1.023 589 Q CA -0.692 55.090 55.803 -0.035 0.000 0.758 589 Q CB 1.034 29.707 28.738 -0.109 0.000 1.247 589 Q HN 0.482 nan 8.270 nan 0.000 0.455 590 N N 3.172 121.583 118.700 -0.482 0.000 2.452 590 N HA 0.010 4.766 4.740 0.027 0.000 0.266 590 N C 0.909 176.111 175.510 -0.512 0.000 1.175 590 N CA 0.228 52.683 53.050 -0.992 0.000 0.945 590 N CB 1.396 39.452 38.487 -0.719 0.000 1.063 590 N HN 0.613 nan 8.380 nan 0.000 0.472 591 V N 2.412 122.050 119.914 -0.460 0.000 2.913 591 V HA -0.037 4.100 4.120 0.027 0.000 0.260 591 V C 1.705 177.515 176.094 -0.473 0.000 1.098 591 V CA 1.753 63.888 62.300 -0.276 0.000 1.121 591 V CB -1.018 30.738 31.823 -0.112 0.000 0.714 591 V HN 0.595 nan 8.190 nan 0.000 0.487 592 A N -0.228 122.170 122.820 -0.704 0.000 2.208 592 A HA 0.196 4.533 4.320 0.027 0.000 0.209 592 A C 1.205 178.438 177.584 -0.585 0.000 1.161 592 A CA 0.442 51.787 52.037 -1.154 0.000 0.782 592 A CB -0.212 18.289 19.000 -0.831 0.000 0.816 592 A HN 0.661 nan 8.150 nan 0.000 0.477 593 K N 0.808 120.992 120.400 -0.360 0.000 2.208 593 K HA 0.358 4.695 4.320 0.027 0.000 0.247 593 K C -0.629 175.890 176.600 -0.134 0.000 0.953 593 K CA -0.786 55.385 56.287 -0.193 0.000 0.837 593 K CB 1.187 33.589 32.500 -0.164 0.000 1.131 593 K HN 0.164 nan 8.250 nan 0.000 0.431 594 E N 0.406 120.560 120.200 -0.076 0.000 2.452 594 E HA 0.021 4.388 4.350 0.027 0.000 0.261 594 E C 0.667 177.239 176.600 -0.047 0.000 0.987 594 E CA 0.859 57.235 56.400 -0.040 0.000 0.926 594 E CB 0.888 30.576 29.700 -0.020 0.000 0.934 594 E HN 0.961 nan 8.360 nan 0.000 0.452 595 G N 1.764 110.549 108.800 -0.026 0.000 2.370 595 G HA2 -0.199 3.778 3.960 0.027 0.000 0.174 595 G HA3 -0.199 3.778 3.960 0.027 0.000 0.174 595 G C 0.043 174.935 174.900 -0.013 0.000 1.002 595 G CA -0.308 44.777 45.100 -0.025 0.000 0.730 595 G HN 0.386 nan 8.290 nan 0.000 0.497 596 V N 2.726 122.632 119.914 -0.013 0.000 2.521 596 V HA 0.397 4.534 4.120 0.027 0.000 0.286 596 V C 0.141 176.169 176.094 -0.110 0.000 1.034 596 V CA -0.092 62.174 62.300 -0.056 0.000 1.045 596 V CB 1.322 33.072 31.823 -0.121 0.000 0.974 596 V HN 0.185 nan 8.190 nan 0.000 0.480 597 K N 5.157 125.427 120.400 -0.218 0.000 2.159 597 K HA 0.589 4.925 4.320 0.027 0.000 0.266 597 K C -1.084 175.210 176.600 -0.509 0.000 0.975 597 K CA -0.240 55.922 56.287 -0.207 0.000 0.865 597 K CB 1.628 34.075 32.500 -0.087 0.000 1.087 597 K HN 0.446 nan 8.250 nan 0.000 0.446 598 F N 2.147 122.074 119.950 -0.037 0.000 2.579 598 F HA 0.101 4.623 4.527 -0.009 0.000 0.325 598 F C 0.212 176.033 175.800 0.034 0.000 1.162 598 F CA -1.270 56.729 58.000 -0.002 0.000 0.946 598 F CB 1.472 40.466 39.000 -0.011 0.000 1.211 598 F HN 0.464 nan 8.300 nan 0.000 0.447 599 D N 1.834 122.359 120.400 0.210 0.000 2.357 599 D HA 0.382 5.038 4.640 0.027 0.000 0.242 599 D C -0.506 175.877 176.300 0.137 0.000 1.153 599 D CA -0.337 53.749 54.000 0.143 0.000 0.918 599 D CB 0.945 41.812 40.800 0.113 0.000 1.181 599 D HN 0.696 nan 8.370 nan 0.000 0.435 600 E N -1.069 119.186 120.200 0.092 0.000 2.390 600 E HA 0.427 4.793 4.350 0.027 0.000 0.280 600 E C -1.120 175.510 176.600 0.050 0.000 0.992 600 E CA -1.041 55.401 56.400 0.070 0.000 0.790 600 E CB 1.047 30.784 29.700 0.062 0.000 1.248 600 E HN 0.473 nan 8.360 nan 0.000 0.447 601 S N 0.817 116.541 115.700 0.040 0.000 2.681 601 S HA 0.172 4.659 4.470 0.027 0.000 0.270 601 S C 0.829 175.445 174.600 0.026 0.000 1.209 601 S CA -0.440 57.779 58.200 0.030 0.000 0.988 601 S CB 1.119 64.335 63.200 0.026 0.000 1.006 601 S HN 0.657 nan 8.310 nan 0.000 0.558 602 E N 0.750 120.963 120.200 0.022 0.000 2.153 602 E HA -0.132 4.234 4.350 0.027 0.000 0.194 602 E C 2.357 178.967 176.600 0.017 0.000 0.988 602 E CA 1.413 57.824 56.400 0.019 0.000 0.811 602 E CB -0.476 29.234 29.700 0.016 0.000 0.746 602 E HN 0.818 nan 8.360 nan 0.000 0.466 603 K N 0.787 121.197 120.400 0.016 0.000 2.296 603 K HA -0.024 4.312 4.320 0.027 0.000 0.200 603 K C 2.009 178.618 176.600 0.015 0.000 1.048 603 K CA 1.446 57.741 56.287 0.014 0.000 0.966 603 K CB -0.713 31.794 32.500 0.013 0.000 0.754 603 K HN 0.041 nan 8.250 nan 0.000 0.466 604 T N 0.091 114.656 114.554 0.017 0.000 3.010 604 T HA 0.087 4.454 4.350 0.027 0.000 0.252 604 T C 2.638 177.348 174.700 0.017 0.000 1.047 604 T CA 1.286 63.395 62.100 0.016 0.000 1.140 604 T CB 0.081 68.961 68.868 0.020 0.000 0.885 604 T HN 0.617 nan 8.240 nan 0.000 0.464 605 K N 2.014 122.427 120.400 0.022 0.000 2.057 605 K HA -0.062 4.274 4.320 0.027 0.000 0.207 605 K C 1.957 178.569 176.600 0.020 0.000 1.049 605 K CA 1.548 57.849 56.287 0.023 0.000 0.931 605 K CB -0.883 31.632 32.500 0.025 0.000 0.714 605 K HN 0.567 nan 8.250 nan 0.000 0.440 606 E N -0.068 120.143 120.200 0.019 0.000 2.216 606 E HA -0.068 4.298 4.350 0.027 0.000 0.192 606 E C 2.288 178.900 176.600 0.019 0.000 0.988 606 E CA 0.947 57.358 56.400 0.018 0.000 0.834 606 E CB 0.092 29.801 29.700 0.016 0.000 0.772 606 E HN 0.537 nan 8.360 nan 0.000 0.479 607 S N 0.697 116.408 115.700 0.017 0.000 2.406 607 S HA -0.125 4.361 4.470 0.027 0.000 0.228 607 S C 1.986 176.599 174.600 0.022 0.000 1.020 607 S CA 0.868 59.079 58.200 0.019 0.000 0.965 607 S CB 0.041 63.250 63.200 0.014 0.000 0.798 607 S HN 0.141 nan 8.310 nan 0.000 0.488 608 R N 0.731 121.240 120.500 0.016 0.000 2.073 608 R HA 0.015 4.372 4.340 0.027 0.000 0.229 608 R C 2.285 178.601 176.300 0.026 0.000 1.120 608 R CA 1.620 57.728 56.100 0.013 0.000 0.967 608 R CB -0.380 29.922 30.300 0.004 0.000 0.862 608 R HN 0.517 nan 8.270 nan 0.000 0.436 609 E N -0.487 119.729 120.200 0.027 0.000 2.338 609 E HA -0.135 4.231 4.350 0.027 0.000 0.197 609 E C 1.365 177.987 176.600 0.038 0.000 1.007 609 E CA 0.835 57.253 56.400 0.031 0.000 0.849 609 E CB 0.116 29.831 29.700 0.025 0.000 0.774 609 E HN 0.488 nan 8.360 nan 0.000 0.506 610 A N 0.563 123.406 122.820 0.039 0.000 1.887 610 A HA 0.016 4.352 4.320 0.027 0.000 0.212 610 A C 2.002 179.626 177.584 0.067 0.000 1.198 610 A CA 0.407 52.469 52.037 0.042 0.000 0.628 610 A CB -0.242 18.777 19.000 0.032 0.000 0.847 610 A HN 0.242 nan 8.150 nan 0.000 0.449 611 I N -0.396 120.227 120.570 0.088 0.000 2.394 611 I HA -0.190 3.997 4.170 0.027 0.000 0.251 611 I C 2.415 178.668 176.117 0.227 0.000 1.136 611 I CA 1.448 62.850 61.300 0.170 0.000 1.425 611 I CB -0.245 37.845 38.000 0.150 0.000 1.079 611 I HN 0.475 nan 8.210 nan 0.000 0.425 612 E N 1.223 121.499 120.200 0.127 0.000 2.106 612 E HA -0.255 4.111 4.350 0.027 0.000 0.192 612 E C 1.948 178.624 176.600 0.127 0.000 0.984 612 E CA 1.092 57.560 56.400 0.113 0.000 0.806 612 E CB 0.201 29.936 29.700 0.058 0.000 0.750 612 E HN 0.097 nan 8.360 nan 0.000 0.458 613 K N 0.719 121.175 120.400 0.094 0.000 2.418 613 K HA -0.044 4.292 4.320 0.027 0.000 0.195 613 K C 1.642 178.277 176.600 0.057 0.000 1.035 613 K CA 0.603 56.931 56.287 0.068 0.000 1.003 613 K CB 0.172 32.697 32.500 0.043 0.000 0.793 613 K HN 0.124 nan 8.250 nan 0.000 0.494 614 E N -1.062 119.182 120.200 0.072 0.000 2.076 614 E HA -0.105 4.261 4.350 0.027 0.000 0.190 614 E C 0.775 177.313 176.600 -0.103 0.000 0.979 614 E CA 0.883 57.268 56.400 -0.025 0.000 0.807 614 E CB 0.001 29.680 29.700 -0.035 0.000 0.761 614 E HN 0.305 nan 8.360 nan 0.000 0.454 615 F N 1.038 120.996 119.950 0.013 0.000 2.789 615 F HA 0.082 4.629 4.527 0.033 0.000 0.300 615 F C 2.212 178.035 175.800 0.038 0.000 1.132 615 F CA 0.209 58.222 58.000 0.023 0.000 1.404 615 F CB 0.296 39.309 39.000 0.023 0.000 1.114 615 F HN 0.021 nan 8.300 nan 0.000 0.584 616 E N 1.489 121.792 120.200 0.172 0.000 2.171 616 E HA -0.187 4.180 4.350 0.027 0.000 0.197 616 E C -0.594 176.074 176.600 0.113 0.000 0.997 616 E CA 1.305 57.782 56.400 0.127 0.000 0.810 616 E CB -1.228 28.524 29.700 0.087 0.000 0.738 616 E HN 0.231 nan 8.360 nan 0.000 0.467 617 P HA -0.167 nan 4.420 nan 0.000 0.215 617 P C 1.824 179.213 177.300 0.148 0.000 1.153 617 P CA 0.893 64.040 63.100 0.077 0.000 0.853 617 P CB -0.141 31.564 31.700 0.009 0.000 0.788 618 L N -1.046 120.275 121.223 0.163 0.000 2.093 618 L HA -0.089 4.267 4.340 0.027 0.000 0.208 618 L C 2.320 179.387 176.870 0.328 0.000 1.085 618 L CA 1.525 56.528 54.840 0.271 0.000 0.755 618 L CB -1.515 40.709 42.059 0.274 0.000 0.904 618 L HN -0.210 nan 8.230 nan 0.000 0.435 619 L N -0.107 121.261 121.223 0.242 0.000 2.079 619 L HA -0.196 4.161 4.340 0.027 0.000 0.210 619 L C 2.250 179.214 176.870 0.156 0.000 1.081 619 L CA 1.493 56.447 54.840 0.189 0.000 0.752 619 L CB -1.225 40.920 42.059 0.143 0.000 0.896 619 L HN 0.359 nan 8.230 nan 0.000 0.433 620 N N -2.174 116.620 118.700 0.156 0.000 2.333 620 N HA -0.176 4.580 4.740 0.027 0.000 0.178 620 N C 1.613 177.207 175.510 0.140 0.000 1.018 620 N CA 0.608 53.729 53.050 0.118 0.000 0.882 620 N CB -0.336 38.212 38.487 0.101 0.000 0.984 620 N HN 0.451 nan 8.380 nan 0.000 0.434 621 W N 1.614 122.930 121.300 0.027 0.000 2.388 621 W HA 0.032 4.706 4.660 0.024 0.000 0.294 621 W C 1.944 178.467 176.519 0.006 0.000 1.212 621 W CA 1.144 58.499 57.345 0.017 0.000 1.271 621 W CB -0.139 29.337 29.460 0.026 0.000 1.126 621 W HN -0.066 nan 8.180 nan 0.000 0.535 622 M N 0.252 119.865 119.600 0.022 0.000 2.254 622 M HA -0.105 4.391 4.480 0.027 0.000 0.265 622 M C 2.030 178.183 176.300 -0.246 0.000 1.066 622 M CA 1.632 56.804 55.300 -0.215 0.000 1.123 622 M CB -0.485 32.160 32.600 0.073 0.000 1.388 622 M HN -0.167 nan 8.290 nan 0.000 0.425 623 K N 1.184 121.518 120.400 -0.110 0.000 2.116 623 K HA -0.082 4.255 4.320 0.027 0.000 0.203 623 K C 1.344 177.861 176.600 -0.139 0.000 1.052 623 K CA 2.214 58.436 56.287 -0.109 0.000 0.952 623 K CB -0.544 31.938 32.500 -0.030 0.000 0.729 623 K HN 0.368 nan 8.250 nan 0.000 0.446 624 D N -0.748 119.571 120.400 -0.135 0.000 2.423 624 D HA 0.130 4.786 4.640 0.027 0.000 0.208 624 D C 1.687 177.876 176.300 -0.184 0.000 1.068 624 D CA 0.611 54.537 54.000 -0.122 0.000 0.860 624 D CB -0.029 40.740 40.800 -0.051 0.000 0.992 624 D HN 0.193 nan 8.370 nan 0.000 0.504 625 K N -0.586 119.612 120.400 -0.337 0.000 2.401 625 K HA 0.551 4.887 4.320 0.027 0.000 0.230 625 K C 2.305 178.577 176.600 -0.547 0.000 1.183 625 K CA 1.130 57.164 56.287 -0.422 0.000 0.798 625 K CB -0.137 32.058 32.500 -0.508 0.000 1.455 625 K HN 0.086 nan 8.250 nan 0.000 0.430 626 A N 0.866 123.103 122.820 -0.973 0.000 1.865 626 A HA 0.038 4.375 4.320 0.027 0.000 0.217 626 A C 1.049 178.320 177.584 -0.522 0.000 1.191 626 A CA 1.562 53.097 52.037 -0.838 0.000 0.623 626 A CB -0.564 17.638 19.000 -1.329 0.000 0.826 626 A HN 0.300 nan 8.150 nan 0.000 0.444 627 L N -0.886 120.016 121.223 -0.535 0.000 2.892 627 L HA 0.246 4.602 4.340 0.027 0.000 0.251 627 L C 1.144 177.777 176.870 -0.396 0.000 1.339 627 L CA -0.299 54.231 54.840 -0.518 0.000 0.900 627 L CB 0.569 42.157 42.059 -0.784 0.000 1.246 627 L HN 0.365 nan 8.230 nan 0.000 0.524 628 K N 0.686 120.907 120.400 -0.300 0.000 2.001 628 K HA -0.175 4.162 4.320 0.027 0.000 0.214 628 K C 0.284 176.781 176.600 -0.172 0.000 1.050 628 K CA 1.899 58.059 56.287 -0.212 0.000 0.934 628 K CB 0.282 32.682 32.500 -0.166 0.000 0.718 628 K HN 0.359 nan 8.250 nan 0.000 0.443 629 D N -0.591 119.716 120.400 -0.155 0.000 2.643 629 D HA 0.104 4.761 4.640 0.027 0.000 0.244 629 D C 0.181 176.410 176.300 -0.118 0.000 1.257 629 D CA 0.185 54.118 54.000 -0.113 0.000 0.831 629 D CB 0.792 41.548 40.800 -0.073 0.000 1.043 629 D HN 0.174 nan 8.370 nan 0.000 0.488 630 K N -0.212 120.067 120.400 -0.202 0.000 2.391 630 K HA 0.263 4.599 4.320 0.027 0.000 0.197 630 K C 0.768 177.234 176.600 -0.224 0.000 1.087 630 K CA 0.289 56.453 56.287 -0.205 0.000 1.012 630 K CB 1.374 33.669 32.500 -0.341 0.000 0.925 630 K HN 0.211 nan 8.250 nan 0.000 0.547 631 I N -2.316 118.090 120.570 -0.272 0.000 2.785 631 I HA 0.389 4.575 4.170 0.027 0.000 0.302 631 I C 0.715 176.782 176.117 -0.083 0.000 1.069 631 I CA -0.768 60.428 61.300 -0.174 0.000 1.045 631 I CB 2.365 40.214 38.000 -0.252 0.000 1.236 631 I HN -0.252 nan 8.210 nan 0.000 0.429 632 E N 3.058 123.245 120.200 -0.022 0.000 2.060 632 E HA 0.061 4.428 4.350 0.027 0.000 0.189 632 E C -0.290 176.308 176.600 -0.004 0.000 0.974 632 E CA 1.399 57.792 56.400 -0.012 0.000 0.808 632 E CB 0.316 30.017 29.700 0.003 0.000 0.768 632 E HN 0.706 nan 8.360 nan 0.000 0.453 633 K N -1.793 118.621 120.400 0.024 0.000 2.578 633 K HA 0.690 5.027 4.320 0.027 0.000 0.269 633 K C -1.631 175.023 176.600 0.090 0.000 0.941 633 K CA -0.655 55.656 56.287 0.039 0.000 0.847 633 K CB 1.404 33.925 32.500 0.034 0.000 1.397 633 K HN -0.022 nan 8.250 nan 0.000 0.422 634 A N 1.807 124.686 122.820 0.099 0.000 2.271 634 A HA 0.676 5.012 4.320 0.027 0.000 0.317 634 A C -0.221 177.415 177.584 0.087 0.000 1.245 634 A CA -0.527 51.602 52.037 0.154 0.000 0.857 634 A CB 0.756 19.883 19.000 0.212 0.000 1.175 634 A HN 0.844 nan 8.150 nan 0.000 0.512 635 V N 0.338 120.277 119.914 0.041 0.000 3.141 635 V HA 0.798 4.935 4.120 0.027 0.000 0.312 635 V C -0.366 175.698 176.094 -0.051 0.000 1.157 635 V CA -0.902 61.403 62.300 0.009 0.000 1.041 635 V CB 1.513 33.343 31.823 0.012 0.000 1.071 635 V HN 0.550 nan 8.190 nan 0.000 0.441 636 V N 2.276 122.155 119.914 -0.058 0.000 2.432 636 V HA 0.403 4.540 4.120 0.027 0.000 0.271 636 V C 0.798 176.821 176.094 -0.117 0.000 1.046 636 V CA 0.454 62.676 62.300 -0.129 0.000 0.945 636 V CB 0.943 32.689 31.823 -0.128 0.000 0.992 636 V HN 1.094 nan 8.190 nan 0.000 0.471 637 S N 3.713 119.321 115.700 -0.153 0.000 2.592 637 S HA 0.226 4.712 4.470 0.027 0.000 0.271 637 S C 0.522 175.039 174.600 -0.137 0.000 1.326 637 S CA -0.344 57.784 58.200 -0.121 0.000 1.024 637 S CB 0.836 63.956 63.200 -0.133 0.000 0.921 637 S HN 0.749 nan 8.310 nan 0.000 0.527 638 Q N 1.601 121.325 119.800 -0.127 0.000 2.112 638 Q HA 0.167 4.524 4.340 0.027 0.000 0.222 638 Q C 0.844 176.627 176.000 -0.362 0.000 0.798 638 Q CA -0.051 55.605 55.803 -0.245 0.000 1.060 638 Q CB 0.606 29.215 28.738 -0.215 0.000 1.184 638 Q HN 0.883 nan 8.270 nan 0.000 0.475 639 R N -1.124 119.286 120.500 -0.151 0.000 2.509 639 R HA 0.325 4.681 4.340 0.027 0.000 0.297 639 R C 0.105 176.380 176.300 -0.042 0.000 0.951 639 R CA -0.066 56.008 56.100 -0.043 0.000 1.103 639 R CB 0.407 30.786 30.300 0.132 0.000 1.283 639 R HN -0.047 nan 8.270 nan 0.000 0.534 640 L N 1.089 122.257 121.223 -0.092 0.000 2.352 640 L HA 0.482 4.839 4.340 0.027 0.000 0.269 640 L C 0.794 177.617 176.870 -0.078 0.000 1.034 640 L CA -0.602 54.188 54.840 -0.083 0.000 0.806 640 L CB 2.019 44.009 42.059 -0.115 0.000 1.244 640 L HN 0.167 nan 8.230 nan 0.000 0.447 641 T N -3.614 110.913 114.554 -0.046 0.000 3.361 641 T HA 0.133 4.499 4.350 0.027 0.000 0.241 641 T C 1.144 175.851 174.700 0.011 0.000 0.998 641 T CA -0.211 61.875 62.100 -0.023 0.000 1.215 641 T CB -0.005 68.857 68.868 -0.010 0.000 1.196 641 T HN 0.497 nan 8.240 nan 0.000 0.376 642 E N 1.672 121.881 120.200 0.014 0.000 2.140 642 E HA 0.217 4.584 4.350 0.027 0.000 0.191 642 E C 0.361 176.992 176.600 0.050 0.000 0.973 642 E CA 0.225 56.657 56.400 0.053 0.000 0.829 642 E CB 0.177 29.895 29.700 0.030 0.000 0.781 642 E HN 0.307 nan 8.360 nan 0.000 0.466 643 S N 2.572 118.241 115.700 -0.052 0.000 2.531 643 S HA 0.033 4.519 4.470 0.027 0.000 0.279 643 S C -1.607 172.820 174.600 -0.288 0.000 1.305 643 S CA -1.105 57.002 58.200 -0.155 0.000 1.058 643 S CB 1.036 64.139 63.200 -0.161 0.000 0.899 643 S HN 0.108 nan 8.310 nan 0.000 0.493 644 P HA 0.004 nan 4.420 nan 0.000 0.217 644 P C 0.423 177.516 177.300 -0.346 0.000 1.151 644 P CA 0.793 63.484 63.100 -0.682 0.000 0.828 644 P CB -0.259 30.994 31.700 -0.745 0.000 0.788 645 C N -3.239 115.895 119.300 -0.276 0.000 3.321 645 C HA 0.911 5.387 4.460 0.027 0.000 0.329 645 C C -1.333 173.529 174.990 -0.213 0.000 1.394 645 C CA -0.852 57.978 59.018 -0.313 0.000 1.291 645 C CB 1.357 28.848 27.740 -0.415 0.000 1.606 645 C HN 0.406 nan 8.230 nan 0.000 0.463 646 A N 0.491 123.191 122.820 -0.200 0.000 2.605 646 A HA 0.751 5.087 4.320 0.027 0.000 0.294 646 A C -1.771 175.907 177.584 0.157 0.000 1.062 646 A CA -0.494 51.504 52.037 -0.065 0.000 0.682 646 A CB 0.856 19.732 19.000 -0.206 0.000 1.278 646 A HN 1.145 nan 8.150 nan 0.000 0.410 647 L N 1.901 123.317 121.223 0.321 0.000 2.257 647 L HA 0.509 4.865 4.340 0.027 0.000 0.290 647 L C -0.711 176.448 176.870 0.482 0.000 1.044 647 L CA -0.762 54.317 54.840 0.399 0.000 0.810 647 L CB 1.390 43.629 42.059 0.299 0.000 1.193 647 L HN 0.488 nan 8.230 nan 0.000 0.425 648 V N 3.043 123.142 119.914 0.308 0.000 2.435 648 V HA 0.573 4.709 4.120 0.027 0.000 0.290 648 V C 0.502 176.663 176.094 0.112 0.000 1.030 648 V CA -0.642 61.776 62.300 0.196 0.000 0.881 648 V CB 1.593 33.498 31.823 0.136 0.000 0.983 648 V HN 0.853 nan 8.190 nan 0.000 0.445 649 A N 3.299 126.162 122.820 0.073 0.000 2.302 649 A HA 0.668 5.004 4.320 0.027 0.000 0.285 649 A C 0.502 178.085 177.584 -0.002 0.000 1.105 649 A CA -0.159 51.917 52.037 0.065 0.000 0.816 649 A CB 0.936 20.016 19.000 0.133 0.000 1.067 649 A HN 0.873 nan 8.150 nan 0.000 0.489 650 S N 0.004 115.690 115.700 -0.023 0.000 2.584 650 S HA 0.376 4.862 4.470 0.027 0.000 0.270 650 S C 1.608 176.155 174.600 -0.089 0.000 1.346 650 S CA 0.614 58.783 58.200 -0.053 0.000 1.018 650 S CB 0.765 63.917 63.200 -0.080 0.000 0.899 650 S HN 1.193 nan 8.310 nan 0.000 0.542 651 Q N 2.347 122.089 119.800 -0.097 0.000 2.124 651 Q HA -0.063 4.293 4.340 0.027 0.000 0.202 651 Q C 1.150 176.945 176.000 -0.343 0.000 0.977 651 Q CA 2.007 57.683 55.803 -0.211 0.000 0.850 651 Q CB -1.067 27.521 28.738 -0.251 0.000 0.901 651 Q HN 0.969 nan 8.270 nan 0.000 0.429 652 Y N -0.242 119.937 120.300 -0.201 0.000 2.583 652 Y HA 0.485 5.049 4.550 0.024 0.000 0.294 652 Y C 1.296 176.793 175.900 -0.672 0.000 1.170 652 Y CA -0.357 57.557 58.100 -0.309 0.000 1.265 652 Y CB 0.448 38.743 38.460 -0.274 0.000 1.119 652 Y HN 0.433 nan 8.280 nan 0.000 0.522 653 G N -1.419 107.126 108.800 -0.424 0.000 2.667 653 G HA2 0.328 4.305 3.960 0.027 0.000 0.310 653 G HA3 0.328 4.305 3.960 0.027 0.000 0.310 653 G C -1.324 173.535 174.900 -0.069 0.000 1.259 653 G CA -0.588 44.168 45.100 -0.574 0.000 1.019 653 G HN 0.033 nan 8.290 nan 0.000 0.496 654 W N 0.946 122.402 121.300 0.260 0.000 2.438 654 W HA 0.527 5.203 4.660 0.027 0.000 0.324 654 W C 0.879 177.535 176.519 0.228 0.000 1.119 654 W CA -0.998 56.513 57.345 0.276 0.000 1.221 654 W CB 1.502 31.153 29.460 0.318 0.000 1.253 654 W HN 0.658 nan 8.180 nan 0.000 0.555 655 S N 0.575 116.505 115.700 0.383 0.000 2.666 655 S HA 0.538 5.025 4.470 0.027 0.000 0.279 655 S C 1.199 175.796 174.600 -0.004 0.000 1.149 655 S CA -0.006 58.309 58.200 0.191 0.000 1.020 655 S CB 0.954 64.166 63.200 0.020 0.000 1.127 655 S HN 0.540 nan 8.310 nan 0.000 0.537 656 G N 0.698 109.210 108.800 -0.480 0.000 2.404 656 G HA2 -0.230 3.746 3.960 0.027 0.000 0.215 656 G HA3 -0.230 3.746 3.960 0.027 0.000 0.215 656 G C 1.328 176.056 174.900 -0.287 0.000 1.174 656 G CA 0.920 45.568 45.100 -0.754 0.000 0.780 656 G HN 0.731 nan 8.290 nan 0.000 0.537 657 N N -0.185 118.411 118.700 -0.173 0.000 2.166 657 N HA -0.055 4.702 4.740 0.027 0.000 0.186 657 N C 2.134 177.579 175.510 -0.107 0.000 1.019 657 N CA 1.075 54.066 53.050 -0.099 0.000 0.856 657 N CB -0.149 38.314 38.487 -0.041 0.000 0.993 657 N HN 0.117 nan 8.380 nan 0.000 0.426 658 M N 0.183 119.723 119.600 -0.100 0.000 2.419 658 M HA 0.004 4.501 4.480 0.027 0.000 0.264 658 M C 1.832 177.942 176.300 -0.316 0.000 1.082 658 M CA 0.723 55.913 55.300 -0.184 0.000 1.119 658 M CB -0.576 31.982 32.600 -0.070 0.000 1.398 658 M HN 0.357 nan 8.290 nan 0.000 0.453 659 E N 0.503 120.604 120.200 -0.166 0.000 2.077 659 E HA -0.185 4.181 4.350 0.027 0.000 0.193 659 E C 2.024 178.525 176.600 -0.165 0.000 0.989 659 E CA 1.059 57.377 56.400 -0.136 0.000 0.800 659 E CB 0.247 29.980 29.700 0.054 0.000 0.746 659 E HN 0.431 nan 8.360 nan 0.000 0.452 660 R N 0.295 120.717 120.500 -0.130 0.000 2.092 660 R HA -0.129 4.228 4.340 0.027 0.000 0.226 660 R C 2.596 178.834 176.300 -0.103 0.000 1.140 660 R CA 1.694 57.736 56.100 -0.097 0.000 0.910 660 R CB -0.661 29.594 30.300 -0.075 0.000 0.822 660 R HN 0.221 nan 8.270 nan 0.000 0.433 661 I N 0.793 121.300 120.570 -0.105 0.000 2.191 661 I HA -0.421 3.765 4.170 0.027 0.000 0.248 661 I C 2.509 178.563 176.117 -0.105 0.000 1.061 661 I CA 1.460 62.714 61.300 -0.077 0.000 1.329 661 I CB -0.297 37.651 38.000 -0.087 0.000 1.024 661 I HN 0.299 nan 8.210 nan 0.000 0.423 662 M N 0.339 119.793 119.600 -0.244 0.000 2.102 662 M HA -0.117 4.379 4.480 0.027 0.000 0.259 662 M C 2.698 178.886 176.300 -0.187 0.000 1.083 662 M CA 2.156 57.275 55.300 -0.303 0.000 1.141 662 M CB -1.292 30.880 32.600 -0.713 0.000 1.318 662 M HN 0.217 nan 8.290 nan 0.000 0.421 663 K N 0.256 120.548 120.400 -0.180 0.000 2.504 663 K HA 0.319 4.656 4.320 0.027 0.000 0.195 663 K C 1.383 177.990 176.600 0.011 0.000 1.036 663 K CA 1.196 57.440 56.287 -0.072 0.000 0.984 663 K CB -1.037 31.424 32.500 -0.065 0.000 0.788 663 K HN 0.481 nan 8.250 nan 0.000 0.488 664 A N -0.189 122.635 122.820 0.006 0.000 2.842 664 A HA 0.424 4.760 4.320 0.027 0.000 0.298 664 A C 1.087 178.711 177.584 0.067 0.000 1.293 664 A CA 0.512 52.597 52.037 0.079 0.000 0.959 664 A CB 0.009 19.036 19.000 0.044 0.000 1.119 664 A HN 0.511 nan 8.150 nan 0.000 0.564 665 Q N -2.160 117.665 119.800 0.042 0.000 1.892 665 Q HA 0.277 4.633 4.340 0.027 0.000 0.200 665 Q C 1.320 177.324 176.000 0.007 0.000 0.726 665 Q CA 0.818 56.629 55.803 0.013 0.000 0.853 665 Q CB 0.298 29.037 28.738 0.001 0.000 1.211 665 Q HN 0.528 nan 8.270 nan 0.000 0.420 666 A N -0.203 122.633 122.820 0.026 0.000 1.984 666 A HA -0.016 4.320 4.320 0.027 0.000 0.214 666 A C 1.479 179.106 177.584 0.072 0.000 1.173 666 A CA 0.688 52.744 52.037 0.030 0.000 0.673 666 A CB -0.356 18.657 19.000 0.021 0.000 0.830 666 A HN 0.530 nan 8.150 nan 0.000 0.453 667 Y N 0.082 120.367 120.300 -0.023 0.000 2.314 667 Y HA -0.009 4.557 4.550 0.027 0.000 0.294 667 Y C 2.355 178.247 175.900 -0.013 0.000 1.119 667 Y CA 1.894 59.984 58.100 -0.016 0.000 1.179 667 Y CB -0.295 38.155 38.460 -0.016 0.000 1.025 667 Y HN 0.392 nan 8.280 nan 0.000 0.541 668 Q N -0.653 119.056 119.800 -0.153 0.000 2.049 668 Q HA -0.080 4.277 4.340 0.027 0.000 0.198 668 Q C 1.089 176.992 176.000 -0.162 0.000 0.971 668 Q CA 2.305 57.977 55.803 -0.219 0.000 0.833 668 Q CB 0.142 28.843 28.738 -0.062 0.000 0.896 668 Q HN 0.498 nan 8.270 nan 0.000 0.434 669 T N -1.472 113.030 114.554 -0.086 0.000 3.311 669 T HA 0.192 4.559 4.350 0.027 0.000 0.239 669 T C 1.425 176.099 174.700 -0.044 0.000 0.976 669 T CA 0.235 62.297 62.100 -0.063 0.000 1.283 669 T CB -0.938 67.907 68.868 -0.038 0.000 1.113 669 T HN 0.456 nan 8.240 nan 0.000 0.392 670 G N 2.074 110.861 108.800 -0.022 0.000 2.908 670 G HA2 0.112 4.088 3.960 0.027 0.000 0.218 670 G HA3 0.112 4.088 3.960 0.027 0.000 0.218 670 G C 0.644 175.542 174.900 -0.002 0.000 1.311 670 G CA 2.623 47.719 45.100 -0.006 0.000 0.787 670 G HN 1.237 nan 8.290 nan 0.000 0.700 671 K N -2.901 117.505 120.400 0.011 0.000 8.791 671 K HA 0.418 4.754 4.320 0.027 0.000 0.774 671 K C 0.983 177.598 176.600 0.026 0.000 2.564 671 K CA 1.500 57.800 56.287 0.022 0.000 1.775 671 K CB -2.238 30.266 32.500 0.006 0.000 1.978 671 K HN 2.621 nan 8.250 nan 0.000 0.365 672 D N -3.162 117.257 120.400 0.033 0.000 2.837 672 D HA 0.282 4.938 4.640 0.027 0.000 0.230 672 D C 1.409 177.731 176.300 0.036 0.000 1.152 672 D CA 2.623 56.642 54.000 0.032 0.000 0.736 672 D CB -2.575 38.239 40.800 0.025 0.000 1.084 672 D HN 2.459 nan 8.370 nan 0.000 0.429 673 I N -2.086 118.509 120.570 0.042 0.000 3.801 673 I HA 0.852 5.038 4.170 0.027 0.000 0.338 673 I C 2.433 178.583 176.117 0.055 0.000 1.513 673 I CA 1.413 62.741 61.300 0.047 0.000 1.197 673 I CB -0.622 37.402 38.000 0.040 0.000 1.300 673 I HN 1.106 nan 8.210 nan 0.000 0.433 674 S N -0.017 115.714 115.700 0.050 0.000 2.371 674 S HA -0.028 4.458 4.470 0.027 0.000 0.224 674 S C 1.607 176.242 174.600 0.058 0.000 1.029 674 S CA 1.842 60.073 58.200 0.051 0.000 0.978 674 S CB -0.309 62.916 63.200 0.042 0.000 0.833 674 S HN 0.563 nan 8.310 nan 0.000 0.466 675 T N 2.698 117.283 114.554 0.053 0.000 3.629 675 T HA 0.521 4.888 4.350 0.027 0.000 0.317 675 T C 0.538 175.275 174.700 0.061 0.000 1.690 675 T CA 0.134 62.266 62.100 0.053 0.000 1.276 675 T CB -0.985 67.906 68.868 0.040 0.000 1.205 675 T HN 0.677 nan 8.240 nan 0.000 0.824 676 N N -0.259 118.492 118.700 0.086 0.000 2.381 676 N HA 0.566 5.323 4.740 0.027 0.000 0.289 676 N C 1.506 177.063 175.510 0.078 0.000 1.288 676 N CA -0.168 52.946 53.050 0.107 0.000 0.960 676 N CB -0.528 38.063 38.487 0.174 0.000 1.116 676 N HN 0.484 nan 8.380 nan 0.000 0.557 677 Y N -1.138 119.181 120.300 0.031 0.000 2.060 677 Y HA 0.137 4.703 4.550 0.027 0.000 0.276 677 Y C 1.234 177.047 175.900 -0.146 0.000 1.127 677 Y CA 2.231 60.206 58.100 -0.208 0.000 1.104 677 Y CB -1.201 36.858 38.460 -0.668 0.000 0.983 677 Y HN 1.081 nan 8.280 nan 0.000 0.483 678 Y N -2.550 117.725 120.300 -0.043 0.000 2.516 678 Y HA 0.754 5.326 4.550 0.037 0.000 0.329 678 Y C 0.501 176.584 175.900 0.305 0.000 1.095 678 Y CA -1.501 56.602 58.100 0.006 0.000 1.213 678 Y CB 0.088 38.445 38.460 -0.172 0.000 1.109 678 Y HN 0.336 nan 8.280 nan 0.000 0.630 679 A N 1.019 124.076 122.820 0.395 0.000 1.944 679 A HA 0.096 4.433 4.320 0.027 0.000 0.207 679 A C 1.601 179.319 177.584 0.224 0.000 1.265 679 A CA 0.859 53.111 52.037 0.359 0.000 0.712 679 A CB -0.480 18.671 19.000 0.252 0.000 0.915 679 A HN 0.589 nan 8.150 nan 0.000 0.470 680 S N 1.036 116.835 115.700 0.165 0.000 2.677 680 S HA 0.229 4.715 4.470 0.027 0.000 0.246 680 S C 0.318 174.975 174.600 0.095 0.000 1.005 680 S CA -0.348 57.916 58.200 0.107 0.000 1.062 680 S CB -0.938 62.309 63.200 0.079 0.000 0.778 680 S HN 0.645 nan 8.310 nan 0.000 0.461 681 Q N 0.984 120.859 119.800 0.124 0.000 2.261 681 Q HA 0.449 4.805 4.340 0.027 0.000 0.252 681 Q C -0.744 175.279 176.000 0.038 0.000 0.915 681 Q CA -0.831 55.025 55.803 0.088 0.000 0.915 681 Q CB 0.942 29.752 28.738 0.119 0.000 1.204 681 Q HN 0.195 nan 8.270 nan 0.000 0.421 682 K N 1.935 122.345 120.400 0.016 0.000 2.258 682 K HA 0.248 4.585 4.320 0.027 0.000 0.264 682 K C -0.236 176.361 176.600 -0.006 0.000 1.007 682 K CA -0.523 55.764 56.287 -0.000 0.000 0.941 682 K CB 0.569 33.063 32.500 -0.010 0.000 0.966 682 K HN 0.458 nan 8.250 nan 0.000 0.480 683 K N 0.906 121.307 120.400 0.001 0.000 2.280 683 K HA 0.309 4.645 4.320 0.027 0.000 0.234 683 K C -0.329 176.321 176.600 0.083 0.000 1.028 683 K CA -0.706 55.592 56.287 0.019 0.000 0.882 683 K CB 1.429 33.906 32.500 -0.038 0.000 1.194 683 K HN 0.451 nan 8.250 nan 0.000 0.458 684 T N 1.694 116.310 114.554 0.103 0.000 2.749 684 T HA 0.221 4.588 4.350 0.027 0.000 0.295 684 T C -0.487 174.347 174.700 0.223 0.000 0.936 684 T CA -0.191 61.986 62.100 0.128 0.000 1.060 684 T CB -0.244 68.674 68.868 0.084 0.000 0.904 684 T HN 0.253 nan 8.240 nan 0.000 0.500 685 F N 4.214 124.199 119.950 0.059 0.000 2.335 685 F HA 0.310 4.855 4.527 0.030 0.000 0.365 685 F C 0.436 176.272 175.800 0.061 0.000 1.122 685 F CA -1.220 56.831 58.000 0.087 0.000 1.151 685 F CB 0.164 39.203 39.000 0.065 0.000 1.282 685 F HN 0.514 nan 8.300 nan 0.000 0.513 686 E N 7.047 127.102 120.200 -0.242 0.000 2.249 686 E HA 0.414 4.780 4.350 0.027 0.000 0.280 686 E C -0.431 175.878 176.600 -0.486 0.000 1.016 686 E CA -0.699 55.542 56.400 -0.264 0.000 0.830 686 E CB 2.008 31.643 29.700 -0.108 0.000 1.081 686 E HN 0.661 nan 8.360 nan 0.000 0.395 687 I N -0.353 119.989 120.570 -0.381 0.000 2.603 687 I HA 0.482 4.669 4.170 0.027 0.000 0.300 687 I C -0.467 175.470 176.117 -0.301 0.000 1.017 687 I CA -1.164 59.911 61.300 -0.374 0.000 1.098 687 I CB 1.780 39.602 38.000 -0.296 0.000 1.279 687 I HN 0.191 nan 8.210 nan 0.000 0.437 688 N N 6.195 124.736 118.700 -0.266 0.000 2.420 688 N HA 0.373 5.129 4.740 0.027 0.000 0.249 688 N C -1.724 173.635 175.510 -0.251 0.000 1.033 688 N CA -2.624 50.297 53.050 -0.215 0.000 0.944 688 N CB 1.202 39.608 38.487 -0.135 0.000 1.113 688 N HN 0.457 nan 8.380 nan 0.000 0.502 689 P HA -0.062 nan 4.420 nan 0.000 0.223 689 P C 0.452 177.674 177.300 -0.129 0.000 1.151 689 P CA 0.947 63.682 63.100 -0.610 0.000 0.787 689 P CB 0.477 31.804 31.700 -0.621 0.000 0.788 690 R N -1.564 118.902 120.500 -0.056 0.000 2.310 690 R HA 0.058 4.415 4.340 0.027 0.000 0.202 690 R C 1.139 177.467 176.300 0.046 0.000 0.933 690 R CA -0.075 56.035 56.100 0.016 0.000 1.054 690 R CB -0.421 29.875 30.300 -0.007 0.000 0.985 690 R HN 0.352 nan 8.270 nan 0.000 0.489 691 H N 1.987 121.040 119.070 -0.030 0.000 2.668 691 H HA 0.101 4.674 4.556 0.028 0.000 0.303 691 H C -1.659 173.687 175.328 0.029 0.000 1.074 691 H CA -2.137 53.905 56.048 -0.009 0.000 1.406 691 H CB 1.712 31.456 29.762 -0.030 0.000 1.442 691 H HN -0.156 nan 8.280 nan 0.000 0.482 692 P HA -0.254 nan 4.420 nan 0.000 0.219 692 P C 1.782 179.089 177.300 0.012 0.000 1.158 692 P CA 1.240 64.247 63.100 -0.155 0.000 0.895 692 P CB 0.311 31.851 31.700 -0.266 0.000 0.792 693 L N -1.712 119.593 121.223 0.137 0.000 2.201 693 L HA -0.105 4.252 4.340 0.027 0.000 0.212 693 L C 2.403 179.415 176.870 0.238 0.000 1.105 693 L CA 0.858 55.844 54.840 0.243 0.000 0.775 693 L CB -0.512 41.748 42.059 0.334 0.000 0.913 693 L HN -0.067 nan 8.230 nan 0.000 0.440 694 I N -0.554 120.186 120.570 0.284 0.000 2.584 694 I HA -0.139 4.047 4.170 0.027 0.000 0.255 694 I C 2.278 178.587 176.117 0.320 0.000 1.145 694 I CA 1.099 62.547 61.300 0.246 0.000 1.462 694 I CB -0.751 37.335 38.000 0.144 0.000 1.102 694 I HN 0.230 nan 8.210 nan 0.000 0.433 695 K N 0.562 121.122 120.400 0.267 0.000 2.025 695 K HA -0.172 4.165 4.320 0.027 0.000 0.207 695 K C 1.752 178.407 176.600 0.090 0.000 1.049 695 K CA 1.309 57.727 56.287 0.217 0.000 0.933 695 K CB -0.116 32.469 32.500 0.143 0.000 0.714 695 K HN 0.195 nan 8.250 nan 0.000 0.438 696 D N 0.625 121.068 120.400 0.072 0.000 2.348 696 D HA -0.087 4.570 4.640 0.027 0.000 0.216 696 D C 1.677 177.987 176.300 0.017 0.000 0.970 696 D CA 0.545 54.562 54.000 0.028 0.000 0.889 696 D CB 0.264 41.079 40.800 0.025 0.000 0.912 696 D HN 0.173 nan 8.370 nan 0.000 0.524 697 M N -0.178 119.456 119.600 0.057 0.000 2.287 697 M HA -0.093 4.403 4.480 0.027 0.000 0.266 697 M C 1.957 178.227 176.300 -0.051 0.000 1.079 697 M CA 0.559 55.873 55.300 0.024 0.000 1.146 697 M CB 0.163 32.832 32.600 0.116 0.000 1.374 697 M HN 0.006 nan 8.290 nan 0.000 0.435 698 L N 0.482 121.705 121.223 0.000 0.000 2.093 698 L HA -0.135 4.222 4.340 0.027 0.000 0.208 698 L C 2.539 179.319 176.870 -0.149 0.000 1.085 698 L CA 1.693 56.474 54.840 -0.097 0.000 0.755 698 L CB -0.802 41.131 42.059 -0.209 0.000 0.904 698 L HN 0.247 nan 8.230 nan 0.000 0.435 699 R N 0.235 120.669 120.500 -0.109 0.000 2.073 699 R HA -0.170 4.187 4.340 0.027 0.000 0.234 699 R C 2.365 178.598 176.300 -0.112 0.000 1.134 699 R CA 1.894 57.932 56.100 -0.103 0.000 0.952 699 R CB -0.447 29.813 30.300 -0.066 0.000 0.850 699 R HN 0.388 nan 8.270 nan 0.000 0.433 700 R N 0.214 120.645 120.500 -0.116 0.000 2.310 700 R HA 0.033 4.390 4.340 0.027 0.000 0.202 700 R C 1.831 177.999 176.300 -0.221 0.000 0.933 700 R CA 0.107 56.128 56.100 -0.133 0.000 1.054 700 R CB 0.155 30.397 30.300 -0.096 0.000 0.985 700 R HN 0.080 nan 8.270 nan 0.000 0.489 701 V N 0.458 120.194 119.914 -0.296 0.000 3.129 701 V HA -0.067 4.069 4.120 0.027 0.000 0.259 701 V C 1.214 177.112 176.094 -0.326 0.000 1.116 701 V CA 1.512 63.523 62.300 -0.480 0.000 1.127 701 V CB -0.025 31.422 31.823 -0.626 0.000 0.742 701 V HN 0.255 nan 8.190 nan 0.000 0.474 702 K N -0.735 119.540 120.400 -0.209 0.000 2.352 702 K HA 0.104 4.440 4.320 0.027 0.000 0.194 702 K C 1.830 178.364 176.600 -0.110 0.000 1.038 702 K CA 0.417 56.619 56.287 -0.142 0.000 1.023 702 K CB 0.233 32.663 32.500 -0.118 0.000 0.840 702 K HN 0.500 nan 8.250 nan 0.000 0.519 703 E N 0.861 120.993 120.200 -0.113 0.000 2.046 703 E HA -0.169 4.198 4.350 0.027 0.000 0.190 703 E C 1.157 177.716 176.600 -0.068 0.000 0.982 703 E CA 1.353 57.705 56.400 -0.080 0.000 0.800 703 E CB 0.173 29.829 29.700 -0.073 0.000 0.756 703 E HN 0.176 nan 8.360 nan 0.000 0.449 704 D N -1.693 118.658 120.400 -0.083 0.000 2.760 704 D HA -0.044 4.612 4.640 0.027 0.000 0.285 704 D C 0.933 177.201 176.300 -0.054 0.000 1.178 704 D CA 0.963 54.931 54.000 -0.053 0.000 1.031 704 D CB 0.439 41.218 40.800 -0.035 0.000 1.544 704 D HN 0.112 nan 8.370 nan 0.000 0.468 705 E N -0.570 119.566 120.200 -0.107 0.000 4.934 705 E HA -0.318 4.049 4.350 0.027 0.000 0.166 705 E C 0.237 176.895 176.600 0.097 0.000 1.091 705 E CA 1.537 57.876 56.400 -0.103 0.000 2.341 705 E CB -1.632 28.031 29.700 -0.062 0.000 1.744 705 E HN 0.221 nan 8.360 nan 0.000 0.492 706 D N 1.349 121.795 120.400 0.076 0.000 2.363 706 D HA -0.007 4.650 4.640 0.027 0.000 0.226 706 D C 0.004 176.358 176.300 0.090 0.000 1.020 706 D CA 0.799 54.858 54.000 0.099 0.000 0.892 706 D CB -0.258 40.577 40.800 0.060 0.000 0.900 706 D HN 0.272 nan 8.370 nan 0.000 0.531 707 D N 0.328 120.770 120.400 0.069 0.000 2.458 707 D HA -0.061 4.596 4.640 0.027 0.000 0.243 707 D C 0.945 177.306 176.300 0.102 0.000 1.146 707 D CA 0.243 54.278 54.000 0.058 0.000 0.877 707 D CB 0.869 41.680 40.800 0.017 0.000 1.176 707 D HN -0.064 nan 8.370 nan 0.000 0.461 708 K N 1.954 122.402 120.400 0.080 0.000 2.418 708 K HA -0.018 4.319 4.320 0.027 0.000 0.195 708 K C 1.203 177.856 176.600 0.089 0.000 1.035 708 K CA 0.430 56.770 56.287 0.088 0.000 1.003 708 K CB 0.340 32.876 32.500 0.060 0.000 0.793 708 K HN 0.428 nan 8.250 nan 0.000 0.494 709 T N 0.376 114.974 114.554 0.074 0.000 2.812 709 T HA -0.093 4.273 4.350 0.027 0.000 0.264 709 T C 1.771 176.529 174.700 0.096 0.000 1.042 709 T CA 1.496 63.636 62.100 0.067 0.000 1.140 709 T CB -0.017 68.876 68.868 0.042 0.000 0.870 709 T HN 0.198 nan 8.240 nan 0.000 0.445 710 V N 0.280 120.257 119.914 0.106 0.000 2.719 710 V HA -0.016 4.120 4.120 0.027 0.000 0.252 710 V C 2.530 178.832 176.094 0.347 0.000 1.065 710 V CA 1.589 63.978 62.300 0.149 0.000 1.086 710 V CB -1.071 30.745 31.823 -0.011 0.000 0.700 710 V HN 0.422 nan 8.190 nan 0.000 0.467 711 S N 0.881 116.781 115.700 0.334 0.000 2.348 711 S HA -0.264 4.223 4.470 0.027 0.000 0.221 711 S C 1.837 176.545 174.600 0.179 0.000 1.033 711 S CA 2.044 60.423 58.200 0.299 0.000 1.010 711 S CB -0.630 62.684 63.200 0.190 0.000 0.891 711 S HN 0.703 nan 8.310 nan 0.000 0.442 712 D N 1.071 121.553 120.400 0.138 0.000 2.097 712 D HA -0.093 4.564 4.640 0.027 0.000 0.195 712 D C 2.007 178.385 176.300 0.130 0.000 0.989 712 D CA 1.150 55.214 54.000 0.106 0.000 0.827 712 D CB -0.678 40.167 40.800 0.076 0.000 0.966 712 D HN 0.367 nan 8.370 nan 0.000 0.456 713 L N 1.214 122.526 121.223 0.148 0.000 2.021 713 L HA -0.206 4.151 4.340 0.027 0.000 0.215 713 L C 2.146 179.137 176.870 0.200 0.000 1.074 713 L CA 2.223 57.159 54.840 0.159 0.000 0.760 713 L CB -0.885 41.264 42.059 0.150 0.000 0.889 713 L HN -0.009 nan 8.230 nan 0.000 0.433 714 A N -1.458 121.511 122.820 0.249 0.000 1.898 714 A HA -0.096 4.240 4.320 0.027 0.000 0.216 714 A C 2.225 179.910 177.584 0.169 0.000 1.181 714 A CA 1.836 54.025 52.037 0.255 0.000 0.620 714 A CB -0.990 18.201 19.000 0.318 0.000 0.819 714 A HN 0.336 nan 8.150 nan 0.000 0.442 715 V N -0.350 119.640 119.914 0.126 0.000 2.307 715 V HA -0.200 3.936 4.120 0.027 0.000 0.245 715 V C 2.542 178.771 176.094 0.224 0.000 1.045 715 V CA 1.857 64.245 62.300 0.146 0.000 1.024 715 V CB -0.844 31.039 31.823 0.100 0.000 0.651 715 V HN 0.349 nan 8.190 nan 0.000 0.449 716 V N -0.377 119.657 119.914 0.200 0.000 2.392 716 V HA -0.246 3.890 4.120 0.027 0.000 0.249 716 V C 2.330 178.570 176.094 0.244 0.000 1.059 716 V CA 1.931 64.370 62.300 0.232 0.000 1.051 716 V CB -0.545 31.365 31.823 0.145 0.000 0.658 716 V HN 0.438 nan 8.190 nan 0.000 0.455 717 L N -1.135 120.222 121.223 0.225 0.000 2.179 717 L HA 0.005 4.361 4.340 0.027 0.000 0.208 717 L C 2.020 179.052 176.870 0.270 0.000 1.096 717 L CA 1.542 56.520 54.840 0.230 0.000 0.779 717 L CB -0.553 41.660 42.059 0.256 0.000 0.922 717 L HN 0.387 nan 8.230 nan 0.000 0.443 718 F N 0.258 120.253 119.950 0.075 0.000 2.206 718 F HA -0.097 4.444 4.527 0.023 0.000 0.298 718 F C 2.188 177.966 175.800 -0.036 0.000 1.090 718 F CA 1.446 59.405 58.000 -0.068 0.000 1.323 718 F CB -0.117 38.649 39.000 -0.391 0.000 1.028 718 F HN 0.137 nan 8.300 nan 0.000 0.492 719 E N -0.648 119.437 120.200 -0.192 0.000 2.285 719 E HA -0.098 4.268 4.350 0.027 0.000 0.194 719 E C 1.872 178.243 176.600 -0.381 0.000 0.997 719 E CA 1.379 57.552 56.400 -0.378 0.000 0.845 719 E CB -0.073 29.526 29.700 -0.168 0.000 0.782 719 E HN 0.359 nan 8.360 nan 0.000 0.491 720 T N 0.289 114.769 114.554 -0.123 0.000 3.009 720 T HA 0.047 4.413 4.350 0.027 0.000 0.258 720 T C 1.938 176.594 174.700 -0.074 0.000 1.063 720 T CA 0.737 62.800 62.100 -0.063 0.000 1.139 720 T CB 0.076 68.998 68.868 0.091 0.000 0.890 720 T HN 0.178 nan 8.240 nan 0.000 0.471 721 A N 1.454 124.251 122.820 -0.039 0.000 1.969 721 A HA -0.079 4.257 4.320 0.027 0.000 0.218 721 A C 2.464 180.018 177.584 -0.050 0.000 1.169 721 A CA 1.769 53.805 52.037 -0.002 0.000 0.635 721 A CB -1.137 17.982 19.000 0.197 0.000 0.810 721 A HN 0.424 nan 8.150 nan 0.000 0.445 722 T N 0.465 114.911 114.554 -0.179 0.000 2.643 722 T HA -0.121 4.246 4.350 0.027 0.000 0.264 722 T C 1.839 176.519 174.700 -0.032 0.000 1.045 722 T CA 1.567 63.588 62.100 -0.132 0.000 1.155 722 T CB -0.414 68.249 68.868 -0.341 0.000 0.863 722 T HN 0.352 nan 8.240 nan 0.000 0.420 723 L N 0.347 121.494 121.223 -0.126 0.000 2.042 723 L HA -0.112 4.244 4.340 0.027 0.000 0.210 723 L C 2.806 179.636 176.870 -0.066 0.000 1.076 723 L CA 1.279 56.059 54.840 -0.100 0.000 0.749 723 L CB -0.308 41.668 42.059 -0.138 0.000 0.893 723 L HN 0.085 nan 8.230 nan 0.000 0.432 724 R N -0.500 119.956 120.500 -0.074 0.000 2.152 724 R HA -0.074 4.283 4.340 0.027 0.000 0.232 724 R C 1.961 178.198 176.300 -0.106 0.000 1.117 724 R CA 1.253 57.299 56.100 -0.090 0.000 0.981 724 R CB -0.126 30.112 30.300 -0.104 0.000 0.870 724 R HN 0.167 nan 8.270 nan 0.000 0.451 725 S N -1.411 114.278 115.700 -0.019 0.000 2.556 725 S HA 0.254 4.740 4.470 0.027 0.000 0.216 725 S C 0.965 175.610 174.600 0.076 0.000 0.970 725 S CA 0.410 58.677 58.200 0.111 0.000 0.912 725 S CB 1.023 64.462 63.200 0.398 0.000 0.790 725 S HN 0.637 nan 8.310 nan 0.000 0.504 726 G N 0.351 109.115 108.800 -0.060 0.000 2.175 726 G HA2 -0.259 3.718 3.960 0.027 0.000 0.244 726 G HA3 -0.259 3.718 3.960 0.027 0.000 0.244 726 G C 0.017 174.711 174.900 -0.344 0.000 0.982 726 G CA -0.085 44.894 45.100 -0.202 0.000 0.641 726 G HN 0.486 nan 8.290 nan 0.000 0.527 727 Y N -0.336 119.973 120.300 0.014 0.000 2.378 727 Y HA 0.782 5.345 4.550 0.023 0.000 0.351 727 Y C 1.291 177.157 175.900 -0.056 0.000 1.351 727 Y CA -0.785 57.309 58.100 -0.010 0.000 1.616 727 Y CB 0.448 38.906 38.460 -0.004 0.000 1.622 727 Y HN 0.119 nan 8.280 nan 0.000 0.568 728 L N 0.654 121.946 121.223 0.115 0.000 2.323 728 L HA 0.442 4.798 4.340 0.027 0.000 0.265 728 L C -1.020 175.824 176.870 -0.043 0.000 1.012 728 L CA -0.939 53.902 54.840 0.001 0.000 0.820 728 L CB 1.730 43.783 42.059 -0.010 0.000 1.334 728 L HN 0.339 nan 8.230 nan 0.000 0.427 729 L N 3.211 124.377 121.223 -0.095 0.000 2.319 729 L HA 0.174 4.530 4.340 0.027 0.000 0.280 729 L C -1.042 175.784 176.870 -0.074 0.000 1.099 729 L CA -1.387 53.371 54.840 -0.137 0.000 0.828 729 L CB 1.178 43.112 42.059 -0.209 0.000 1.150 729 L HN 0.527 nan 8.230 nan 0.000 0.442 730 P HA -0.165 nan 4.420 nan 0.000 0.205 730 P C -0.013 177.281 177.300 -0.010 0.000 1.181 730 P CA 1.056 64.145 63.100 -0.018 0.000 0.933 730 P CB 0.123 31.824 31.700 0.002 0.000 0.775 731 D N -1.029 119.374 120.400 0.005 0.000 2.414 731 D HA 0.109 4.765 4.640 0.027 0.000 0.232 731 D C 0.815 177.147 176.300 0.054 0.000 1.070 731 D CA -0.272 53.743 54.000 0.026 0.000 0.839 731 D CB 1.245 42.065 40.800 0.035 0.000 1.079 731 D HN -0.139 nan 8.370 nan 0.000 0.521 732 T N 2.952 117.537 114.554 0.051 0.000 2.867 732 T HA -0.114 4.252 4.350 0.027 0.000 0.268 732 T C 1.569 176.350 174.700 0.135 0.000 1.057 732 T CA 1.336 63.496 62.100 0.100 0.000 1.136 732 T CB 0.086 68.988 68.868 0.057 0.000 0.874 732 T HN 0.399 nan 8.240 nan 0.000 0.466 733 K N 0.185 120.633 120.400 0.080 0.000 2.001 733 K HA 0.060 4.397 4.320 0.027 0.000 0.208 733 K C 2.482 179.119 176.600 0.061 0.000 1.048 733 K CA 1.137 57.459 56.287 0.058 0.000 0.932 733 K CB -0.436 32.086 32.500 0.036 0.000 0.715 733 K HN 0.305 nan 8.250 nan 0.000 0.437 734 A N 0.442 123.305 122.820 0.072 0.000 1.940 734 A HA -0.210 4.126 4.320 0.027 0.000 0.219 734 A C 2.049 179.696 177.584 0.105 0.000 1.176 734 A CA 1.480 53.559 52.037 0.071 0.000 0.631 734 A CB -0.863 18.178 19.000 0.070 0.000 0.814 734 A HN 0.612 nan 8.150 nan 0.000 0.446 735 Y N 0.814 121.117 120.300 0.005 0.000 2.200 735 Y HA -0.026 4.541 4.550 0.028 0.000 0.290 735 Y C 2.392 178.296 175.900 0.007 0.000 1.137 735 Y CA 1.306 59.409 58.100 0.005 0.000 1.163 735 Y CB -0.817 37.639 38.460 -0.006 0.000 0.988 735 Y HN 0.204 nan 8.280 nan 0.000 0.518 736 G N -0.248 108.506 108.800 -0.078 0.000 2.404 736 G HA2 -0.264 3.712 3.960 0.027 0.000 0.215 736 G HA3 -0.264 3.712 3.960 0.027 0.000 0.215 736 G C 1.232 176.051 174.900 -0.135 0.000 1.174 736 G CA 1.105 46.112 45.100 -0.156 0.000 0.780 736 G HN 0.397 nan 8.290 nan 0.000 0.537 737 D N 0.126 120.488 120.400 -0.063 0.000 2.149 737 D HA -0.049 4.607 4.640 0.027 0.000 0.198 737 D C 2.610 178.876 176.300 -0.056 0.000 0.990 737 D CA 0.644 54.619 54.000 -0.043 0.000 0.839 737 D CB -0.136 40.658 40.800 -0.011 0.000 0.948 737 D HN 0.231 nan 8.370 nan 0.000 0.460 738 R N 0.007 120.465 120.500 -0.071 0.000 2.070 738 R HA -0.070 4.286 4.340 0.027 0.000 0.233 738 R C 2.233 178.470 176.300 -0.104 0.000 1.137 738 R CA 0.687 56.749 56.100 -0.062 0.000 0.945 738 R CB -0.273 30.012 30.300 -0.026 0.000 0.845 738 R HN 0.150 nan 8.270 nan 0.000 0.430 739 I N 1.907 122.346 120.570 -0.218 0.000 2.185 739 I HA -0.316 3.871 4.170 0.027 0.000 0.246 739 I C 2.355 178.403 176.117 -0.115 0.000 1.088 739 I CA 1.829 63.000 61.300 -0.214 0.000 1.347 739 I CB -1.201 36.589 38.000 -0.350 0.000 1.041 739 I HN 0.392 nan 8.210 nan 0.000 0.415 740 E N 0.391 120.532 120.200 -0.098 0.000 2.285 740 E HA -0.137 4.229 4.350 0.027 0.000 0.194 740 E C 2.172 178.750 176.600 -0.037 0.000 0.997 740 E CA 0.380 56.745 56.400 -0.058 0.000 0.845 740 E CB -0.230 29.440 29.700 -0.050 0.000 0.782 740 E HN 0.425 nan 8.360 nan 0.000 0.491 741 R N -0.188 120.292 120.500 -0.034 0.000 2.115 741 R HA 0.083 4.439 4.340 0.027 0.000 0.226 741 R C 2.213 178.506 176.300 -0.010 0.000 1.100 741 R CA 1.081 57.172 56.100 -0.016 0.000 0.980 741 R CB -0.061 30.235 30.300 -0.008 0.000 0.875 741 R HN 0.276 nan 8.270 nan 0.000 0.445 742 M N 0.441 120.031 119.600 -0.016 0.000 2.200 742 M HA -0.070 4.427 4.480 0.027 0.000 0.265 742 M C 2.148 178.443 176.300 -0.008 0.000 1.066 742 M CA 1.367 56.663 55.300 -0.006 0.000 1.127 742 M CB -0.486 32.110 32.600 -0.006 0.000 1.379 742 M HN 0.148 nan 8.290 nan 0.000 0.420 743 L N -0.840 120.371 121.223 -0.019 0.000 2.362 743 L HA -0.184 4.173 4.340 0.027 0.000 0.219 743 L C 2.552 179.416 176.870 -0.010 0.000 1.134 743 L CA 0.642 55.473 54.840 -0.016 0.000 0.807 743 L CB -0.594 41.451 42.059 -0.024 0.000 0.927 743 L HN 0.221 nan 8.230 nan 0.000 0.447 744 R N 0.314 120.809 120.500 -0.009 0.000 2.075 744 R HA -0.081 4.276 4.340 0.027 0.000 0.226 744 R C 2.033 178.332 176.300 -0.001 0.000 1.114 744 R CA 1.252 57.349 56.100 -0.005 0.000 0.972 744 R CB -0.357 29.940 30.300 -0.005 0.000 0.869 744 R HN 0.068 nan 8.270 nan 0.000 0.437 745 L N 0.081 121.304 121.223 0.001 0.000 2.017 745 L HA -0.056 4.301 4.340 0.027 0.000 0.208 745 L C 1.956 178.828 176.870 0.003 0.000 1.073 745 L CA 1.836 56.678 54.840 0.004 0.000 0.745 745 L CB -0.792 41.272 42.059 0.008 0.000 0.894 745 L HN 0.077 nan 8.230 nan 0.000 0.432 746 S N -1.112 114.590 115.700 0.003 0.000 2.603 746 S HA 0.000 4.487 4.470 0.027 0.000 0.229 746 S C 1.420 176.021 174.600 0.001 0.000 0.972 746 S CA 0.581 58.783 58.200 0.003 0.000 0.935 746 S CB -0.019 63.183 63.200 0.003 0.000 0.769 746 S HN 0.260 nan 8.310 nan 0.000 0.536 747 L N 1.004 122.227 121.223 0.000 0.000 2.769 747 L HA 0.355 4.711 4.340 0.027 0.000 0.175 747 L C 1.942 178.812 176.870 -0.000 0.000 1.099 747 L CA 1.202 56.042 54.840 -0.000 0.000 0.876 747 L CB -1.079 40.979 42.059 -0.002 0.000 1.498 747 L HN 0.159 nan 8.230 nan 0.000 0.499 748 N N 0.070 118.769 118.700 -0.000 0.000 2.571 748 N HA 0.390 5.147 4.740 0.027 0.000 0.189 748 N C 0.439 175.949 175.510 0.001 0.000 1.154 748 N CA 1.635 54.685 53.050 -0.000 0.000 0.907 748 N CB -0.937 37.550 38.487 -0.000 0.000 0.977 748 N HN 0.478 nan 8.380 nan 0.000 0.449 749 I N 0.000 120.571 120.570 0.001 0.000 2.984 749 I HA 0.000 4.186 4.170 0.027 0.000 0.288 749 I CA 0.000 61.301 61.300 0.002 0.000 1.566 749 I CB 0.000 38.002 38.000 0.002 0.000 1.214 749 I HN 0.000 nan 8.210 nan 0.000 0.494