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 3paa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE TTKNYLGIDG IPEFGRCTQE LLFGKGSALI NDKRARTAQT DATA SEQUENCE PGGTGALRVA ADFLAKNTSV KRVWVSNPSW PNHKSVFNSA GLEVREYAYY DATA SEQUENCE DAENHTLDFD ALINSLNEAQ AGDVVLFHGC CHNPTGIDPT LEQWQTLAQL DATA SEQUENCE SVEKGWLPLF DFAYQGFARG LEEDAEGLRA FAAMHKELIV ASSYSKNFGL DATA SEQUENCE YNERVGACTL VAADSETVDR AFSQMKAAIR ANYSNPPAHG ASVVATILSN DATA SEQUENCE DALRAIWEQE LTDMRQRIQR MRQLFVNTLQ EKGANRDFSF IIKQNGMFSF DATA SEQUENCE SGLTKEQVLR LREEFGVYAV ASGRVNVAGM TPDNMAPLCE AIVAVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.123 55.300 -0.296 0.000 0.988 1 M CB 0.000 32.289 32.600 -0.518 0.000 1.302 2 F N 1.813 121.762 119.950 -0.003 0.000 2.721 2 F HA 0.268 4.813 4.527 0.030 0.000 0.301 2 F C 2.157 177.955 175.800 -0.003 0.000 1.096 2 F CA 0.480 58.479 58.000 -0.003 0.000 1.308 2 F CB -0.454 38.545 39.000 -0.003 0.000 1.086 2 F HN 0.223 nan 8.300 nan 0.000 0.587 3 E N 0.335 120.610 120.200 0.125 0.000 2.160 3 E HA -0.215 4.152 4.350 0.030 0.000 0.195 3 E C 0.372 177.010 176.600 0.064 0.000 0.991 3 E CA 1.429 57.874 56.400 0.076 0.000 0.810 3 E CB -0.524 29.195 29.700 0.030 0.000 0.742 3 E HN 0.339 nan 8.360 nan 0.000 0.466 4 N N 0.535 119.274 118.700 0.065 0.000 2.204 4 N HA 0.231 4.989 4.740 0.030 0.000 0.219 4 N C 0.179 175.717 175.510 0.046 0.000 1.151 4 N CA -0.140 52.937 53.050 0.045 0.000 0.867 4 N CB 0.789 39.295 38.487 0.031 0.000 1.043 4 N HN 0.185 nan 8.380 nan 0.000 0.516 5 I N 2.040 122.649 120.570 0.065 0.000 2.683 5 I HA -0.061 4.127 4.170 0.030 0.000 0.286 5 I C 0.877 177.006 176.117 0.020 0.000 1.175 5 I CA 0.251 61.577 61.300 0.044 0.000 1.429 5 I CB 0.442 38.467 38.000 0.042 0.000 1.371 5 I HN 0.030 nan 8.210 nan 0.000 0.569 6 T N 3.639 118.198 114.554 0.009 0.000 2.889 6 T HA 0.606 4.974 4.350 0.030 0.000 0.291 6 T C 0.174 174.868 174.700 -0.010 0.000 0.995 6 T CA -1.045 61.055 62.100 0.000 0.000 1.092 6 T CB 1.476 70.343 68.868 -0.001 0.000 0.954 6 T HN 0.669 nan 8.240 nan 0.000 0.506 7 A N 2.369 125.182 122.820 -0.011 0.000 2.483 7 A HA 0.584 4.922 4.320 0.030 0.000 0.238 7 A C 0.980 178.550 177.584 -0.023 0.000 1.070 7 A CA -0.299 51.727 52.037 -0.019 0.000 0.770 7 A CB -0.676 18.315 19.000 -0.015 0.000 1.008 7 A HN 1.481 nan 8.150 nan 0.000 0.497 8 A N 3.073 125.875 122.820 -0.030 0.000 2.445 8 A HA 0.537 4.874 4.320 0.030 0.000 0.242 8 A C -1.890 175.676 177.584 -0.030 0.000 1.075 8 A CA -0.963 51.054 52.037 -0.034 0.000 0.777 8 A CB -0.853 18.122 19.000 -0.042 0.000 1.013 8 A HN 0.722 nan 8.150 nan 0.000 0.493 9 P HA 0.291 nan 4.420 nan 0.000 0.266 9 P C -0.222 177.061 177.300 -0.028 0.000 1.195 9 P CA 0.280 63.363 63.100 -0.028 0.000 0.768 9 P CB 0.438 32.117 31.700 -0.034 0.000 0.838 10 A N 2.879 125.687 122.820 -0.019 0.000 2.491 10 A HA 0.247 4.585 4.320 0.030 0.000 0.261 10 A C 0.598 178.170 177.584 -0.019 0.000 1.101 10 A CA 0.300 52.328 52.037 -0.015 0.000 0.772 10 A CB -0.664 18.333 19.000 -0.005 0.000 1.043 10 A HN 0.694 nan 8.150 nan 0.000 0.501 11 D N 1.122 121.506 120.400 -0.027 0.000 2.922 11 D HA -0.095 4.562 4.640 0.030 0.000 0.252 11 D C -1.968 174.328 176.300 -0.005 0.000 1.070 11 D CA 0.691 54.677 54.000 -0.023 0.000 0.813 11 D CB -0.739 40.048 40.800 -0.021 0.000 1.046 11 D HN 0.453 nan 8.370 nan 0.000 0.429 12 P HA 0.328 nan 4.420 nan 0.000 0.312 12 P C 1.825 179.137 177.300 0.019 0.000 1.307 12 P CA 0.545 63.655 63.100 0.016 0.000 0.738 12 P CB 0.297 32.005 31.700 0.014 0.000 1.422 13 I N -4.230 116.361 120.570 0.036 0.000 4.497 13 I HA -0.346 3.842 4.170 0.030 0.000 0.059 13 I C 1.209 177.347 176.117 0.034 0.000 0.607 13 I CA 2.223 63.544 61.300 0.035 0.000 0.958 13 I CB -1.850 36.167 38.000 0.029 0.000 0.864 13 I HN 0.272 nan 8.210 nan 0.000 0.166 14 L N 1.351 122.590 121.223 0.026 0.000 2.068 14 L HA 0.174 4.532 4.340 0.030 0.000 0.204 14 L C 2.478 179.371 176.870 0.038 0.000 1.076 14 L CA 2.577 57.432 54.840 0.026 0.000 0.753 14 L CB -1.608 40.459 42.059 0.014 0.000 0.910 14 L HN 0.721 nan 8.230 nan 0.000 0.439 15 G N 0.503 109.327 108.800 0.040 0.000 2.440 15 G HA2 -0.318 3.660 3.960 0.030 0.000 0.218 15 G HA3 -0.318 3.660 3.960 0.030 0.000 0.218 15 G C 1.582 176.537 174.900 0.090 0.000 1.154 15 G CA 1.008 46.140 45.100 0.054 0.000 0.767 15 G HN 0.374 nan 8.290 nan 0.000 0.552 16 L N 1.258 122.541 121.223 0.101 0.000 2.027 16 L HA 0.181 4.538 4.340 0.030 0.000 0.206 16 L C 3.177 180.132 176.870 0.142 0.000 1.074 16 L CA 2.051 56.989 54.840 0.163 0.000 0.745 16 L CB -0.802 41.345 42.059 0.147 0.000 0.898 16 L HN 0.248 nan 8.230 nan 0.000 0.433 17 A N -0.853 122.014 122.820 0.078 0.000 1.908 17 A HA -0.256 4.082 4.320 0.030 0.000 0.218 17 A C 2.022 179.657 177.584 0.085 0.000 1.181 17 A CA 2.093 54.167 52.037 0.061 0.000 0.627 17 A CB -0.843 18.178 19.000 0.034 0.000 0.818 17 A HN 0.528 nan 8.150 nan 0.000 0.445 18 D N -0.179 120.263 120.400 0.070 0.000 2.117 18 D HA -0.079 4.579 4.640 0.030 0.000 0.198 18 D C 1.971 178.307 176.300 0.059 0.000 0.982 18 D CA 0.967 54.999 54.000 0.053 0.000 0.828 18 D CB -0.306 40.521 40.800 0.044 0.000 0.967 18 D HN 0.457 nan 8.370 nan 0.000 0.464 19 L N -0.215 121.076 121.223 0.112 0.000 2.046 19 L HA -0.146 4.212 4.340 0.030 0.000 0.208 19 L C 2.356 179.280 176.870 0.090 0.000 1.077 19 L CA 0.706 55.647 54.840 0.169 0.000 0.747 19 L CB -0.380 41.872 42.059 0.322 0.000 0.896 19 L HN -0.033 nan 8.230 nan 0.000 0.432 20 F N 0.867 120.664 119.950 -0.255 0.000 2.095 20 F HA -0.235 4.309 4.527 0.029 0.000 0.298 20 F C 2.721 178.345 175.800 -0.294 0.000 1.104 20 F CA 1.568 59.164 58.000 -0.673 0.000 1.232 20 F CB -0.202 38.346 39.000 -0.754 0.000 0.987 20 F HN -0.120 nan 8.300 nan 0.000 0.475 21 R N 0.043 120.444 120.500 -0.165 0.000 2.073 21 R HA -0.133 4.224 4.340 0.030 0.000 0.234 21 R C 2.419 178.600 176.300 -0.198 0.000 1.134 21 R CA 1.313 57.303 56.100 -0.183 0.000 0.952 21 R CB -0.976 29.302 30.300 -0.036 0.000 0.850 21 R HN 0.393 nan 8.270 nan 0.000 0.433 22 A N 1.203 123.953 122.820 -0.116 0.000 2.019 22 A HA -0.125 4.213 4.320 0.030 0.000 0.219 22 A C 0.826 178.354 177.584 -0.093 0.000 1.164 22 A CA 0.581 52.573 52.037 -0.075 0.000 0.644 22 A CB -0.322 18.667 19.000 -0.019 0.000 0.805 22 A HN 0.180 nan 8.150 nan 0.000 0.449 23 D N 0.335 120.652 120.400 -0.138 0.000 2.434 23 D HA 0.059 4.717 4.640 0.030 0.000 0.252 23 D C 0.443 176.659 176.300 -0.140 0.000 1.185 23 D CA 0.312 54.252 54.000 -0.100 0.000 0.886 23 D CB 0.545 41.297 40.800 -0.081 0.000 1.148 23 D HN 0.453 nan 8.370 nan 0.000 0.483 24 E N 2.448 122.604 120.200 -0.074 0.000 2.479 24 E HA 0.038 4.406 4.350 0.030 0.000 0.193 24 E C 0.167 176.736 176.600 -0.053 0.000 1.049 24 E CA -0.150 56.207 56.400 -0.071 0.000 0.870 24 E CB 0.500 30.172 29.700 -0.046 0.000 0.944 24 E HN 0.276 nan 8.360 nan 0.000 0.492 25 R N 1.189 121.666 120.500 -0.038 0.000 2.442 25 R HA 0.042 4.400 4.340 0.030 0.000 0.291 25 R C -1.696 174.596 176.300 -0.014 0.000 1.069 25 R CA -1.361 54.733 56.100 -0.010 0.000 1.022 25 R CB 0.141 30.457 30.300 0.027 0.000 0.976 25 R HN -0.052 nan 8.270 nan 0.000 0.443 26 P HA -0.335 nan 4.420 nan 0.000 0.222 26 P C 0.819 178.130 177.300 0.019 0.000 0.821 26 P CA 2.468 65.573 63.100 0.008 0.000 1.062 26 P CB 0.168 31.880 31.700 0.021 0.000 0.720 27 G N -2.417 106.414 108.800 0.052 0.000 2.792 27 G HA2 -0.183 3.795 3.960 0.030 0.000 0.201 27 G HA3 -0.183 3.795 3.960 0.030 0.000 0.201 27 G C -0.128 174.849 174.900 0.128 0.000 1.322 27 G CA 0.202 45.350 45.100 0.079 0.000 0.910 27 G HN 0.710 nan 8.290 nan 0.000 0.535 28 K N 1.142 121.621 120.400 0.131 0.000 2.355 28 K HA 0.625 4.963 4.320 0.030 0.000 0.270 28 K C -0.474 176.355 176.600 0.381 0.000 1.003 28 K CA 0.080 56.520 56.287 0.256 0.000 0.957 28 K CB 1.236 33.795 32.500 0.098 0.000 0.939 28 K HN 0.408 nan 8.250 nan 0.000 0.482 29 I N 1.580 122.432 120.570 0.469 0.000 2.534 29 I HA 0.122 4.309 4.170 0.030 0.000 0.288 29 I C -1.006 175.191 176.117 0.134 0.000 1.077 29 I CA -0.981 60.481 61.300 0.271 0.000 1.051 29 I CB 2.051 40.142 38.000 0.152 0.000 1.234 29 I HN 0.651 nan 8.210 nan 0.000 0.425 30 N N 6.754 125.264 118.700 -0.316 0.000 2.527 30 N HA 0.393 5.151 4.740 0.030 0.000 0.236 30 N C -0.029 175.332 175.510 -0.248 0.000 0.999 30 N CA -0.248 52.465 53.050 -0.562 0.000 0.935 30 N CB 1.031 38.696 38.487 -1.370 0.000 1.132 30 N HN 0.615 nan 8.380 nan 0.000 0.511 31 L N 1.516 122.690 121.223 -0.082 0.000 2.607 31 L HA 0.332 4.690 4.340 0.030 0.000 0.228 31 L C 1.749 178.628 176.870 0.015 0.000 1.123 31 L CA -0.052 54.761 54.840 -0.044 0.000 0.890 31 L CB 0.433 42.478 42.059 -0.023 0.000 1.103 31 L HN 0.501 nan 8.230 nan 0.000 0.468 32 G N 0.985 109.789 108.800 0.005 0.000 3.042 32 G HA2 0.145 4.122 3.960 0.030 0.000 0.212 32 G HA3 0.145 4.122 3.960 0.030 0.000 0.212 32 G C 0.844 175.771 174.900 0.046 0.000 1.166 32 G CA -0.356 44.775 45.100 0.051 0.000 0.767 32 G HN 0.352 nan 8.290 nan 0.000 0.546 33 I N -2.089 118.482 120.570 0.002 0.000 2.892 33 I HA 0.492 4.680 4.170 0.030 0.000 0.287 33 I C 1.418 177.627 176.117 0.154 0.000 1.205 33 I CA -0.077 61.228 61.300 0.008 0.000 1.409 33 I CB 1.016 38.971 38.000 -0.074 0.000 1.367 33 I HN -0.100 nan 8.210 nan 0.000 0.597 34 G N 4.232 113.119 108.800 0.145 0.000 2.744 34 G HA2 0.269 4.246 3.960 0.030 0.000 0.211 34 G HA3 0.269 4.246 3.960 0.030 0.000 0.211 34 G C 0.552 175.615 174.900 0.272 0.000 1.146 34 G CA 0.556 45.837 45.100 0.300 0.000 0.787 34 G HN 0.694 nan 8.290 nan 0.000 0.534 35 V N -2.951 116.998 119.914 0.058 0.000 2.966 35 V HA 0.658 4.796 4.120 0.030 0.000 0.317 35 V C 0.001 176.174 176.094 0.132 0.000 1.070 35 V CA -2.111 60.193 62.300 0.006 0.000 1.008 35 V CB 1.306 32.864 31.823 -0.441 0.000 1.070 35 V HN 0.178 nan 8.190 nan 0.000 0.457 36 Y N 1.742 122.167 120.300 0.209 0.000 2.497 36 Y HA 0.425 4.991 4.550 0.028 0.000 0.334 36 Y C 0.385 176.328 175.900 0.071 0.000 1.199 36 Y CA 0.421 58.620 58.100 0.165 0.000 1.425 36 Y CB 0.499 39.142 38.460 0.304 0.000 1.291 36 Y HN 0.749 nan 8.280 nan 0.000 0.562 37 K N 4.689 124.563 120.400 -0.877 0.000 2.422 37 K HA 0.212 4.550 4.320 0.030 0.000 0.251 37 K C -1.133 174.860 176.600 -1.010 0.000 0.933 37 K CA -1.055 54.834 56.287 -0.663 0.000 0.798 37 K CB 1.544 33.833 32.500 -0.351 0.000 1.238 37 K HN 0.744 nan 8.250 nan 0.000 0.428 38 D N 0.084 120.208 120.400 -0.460 0.000 2.478 38 D HA -0.036 4.622 4.640 0.030 0.000 0.274 38 D C 0.769 176.973 176.300 -0.160 0.000 1.234 38 D CA -0.316 53.553 54.000 -0.218 0.000 1.069 38 D CB 0.440 41.270 40.800 0.050 0.000 1.113 38 D HN 0.614 nan 8.370 nan 0.000 0.571 39 E N -1.664 118.496 120.200 -0.066 0.000 2.338 39 E HA -0.148 4.220 4.350 0.030 0.000 0.197 39 E C 1.188 177.761 176.600 -0.046 0.000 1.007 39 E CA 1.262 57.629 56.400 -0.055 0.000 0.849 39 E CB -0.085 29.600 29.700 -0.025 0.000 0.774 39 E HN 0.601 nan 8.360 nan 0.000 0.506 40 T N -3.835 110.696 114.554 -0.038 0.000 3.107 40 T HA 0.249 4.617 4.350 0.030 0.000 0.249 40 T C 1.331 176.010 174.700 -0.035 0.000 1.096 40 T CA 0.431 62.516 62.100 -0.025 0.000 1.012 40 T CB 0.592 69.456 68.868 -0.007 0.000 0.977 40 T HN 0.239 nan 8.240 nan 0.000 0.527 41 G N 1.207 109.966 108.800 -0.068 0.000 2.132 41 G HA2 -0.207 3.771 3.960 0.030 0.000 0.234 41 G HA3 -0.207 3.771 3.960 0.030 0.000 0.234 41 G C -0.134 174.727 174.900 -0.065 0.000 0.989 41 G CA 0.063 45.117 45.100 -0.076 0.000 0.676 41 G HN 0.664 nan 8.290 nan 0.000 0.522 42 K N -0.112 120.256 120.400 -0.053 0.000 2.166 42 K HA 0.635 4.973 4.320 0.030 0.000 0.245 42 K C -0.456 176.141 176.600 -0.005 0.000 0.967 42 K CA -0.517 55.760 56.287 -0.017 0.000 0.863 42 K CB 1.492 34.001 32.500 0.015 0.000 1.107 42 K HN 0.028 nan 8.250 nan 0.000 0.436 43 T N 3.935 118.510 114.554 0.036 0.000 3.253 43 T HA 0.219 4.587 4.350 0.030 0.000 0.391 43 T C -2.118 172.678 174.700 0.160 0.000 1.527 43 T CA -1.317 60.853 62.100 0.116 0.000 1.268 43 T CB 0.375 69.278 68.868 0.059 0.000 1.126 43 T HN 0.434 nan 8.240 nan 0.000 0.620 44 P HA 0.278 nan 4.420 nan 0.000 0.272 44 P C -0.254 177.154 177.300 0.181 0.000 1.240 44 P CA -0.453 62.738 63.100 0.151 0.000 0.791 44 P CB 0.765 32.546 31.700 0.136 0.000 0.978 45 V N 2.213 122.216 119.914 0.149 0.000 2.555 45 V HA 0.042 4.180 4.120 0.030 0.000 0.286 45 V C 1.107 177.285 176.094 0.140 0.000 1.044 45 V CA -0.392 61.999 62.300 0.152 0.000 1.026 45 V CB 0.098 31.997 31.823 0.126 0.000 0.981 45 V HN 0.356 nan 8.190 nan 0.000 0.480 46 L N 4.131 125.445 121.223 0.153 0.000 2.483 46 L HA 0.068 4.425 4.340 0.030 0.000 0.276 46 L C 1.808 178.748 176.870 0.116 0.000 1.213 46 L CA 0.091 55.013 54.840 0.136 0.000 0.843 46 L CB 0.338 42.497 42.059 0.166 0.000 1.107 46 L HN 0.764 nan 8.230 nan 0.000 0.487 47 T N -0.088 114.522 114.554 0.094 0.000 2.746 47 T HA -0.173 4.195 4.350 0.030 0.000 0.267 47 T C 1.955 176.707 174.700 0.087 0.000 1.039 47 T CA 1.756 63.904 62.100 0.079 0.000 1.142 47 T CB -0.105 68.798 68.868 0.058 0.000 0.866 47 T HN 0.880 nan 8.240 nan 0.000 0.444 48 S N 1.375 117.140 115.700 0.107 0.000 2.383 48 S HA -0.121 4.366 4.470 0.030 0.000 0.229 48 S C 2.151 176.817 174.600 0.109 0.000 1.030 48 S CA 1.170 59.442 58.200 0.120 0.000 1.002 48 S CB -1.020 62.294 63.200 0.191 0.000 0.829 48 S HN 0.312 nan 8.310 nan 0.000 0.467 49 V N 2.288 122.279 119.914 0.129 0.000 2.307 49 V HA -0.115 4.023 4.120 0.030 0.000 0.245 49 V C 2.846 178.989 176.094 0.082 0.000 1.045 49 V CA 1.751 64.115 62.300 0.105 0.000 1.024 49 V CB -0.616 31.287 31.823 0.135 0.000 0.651 49 V HN 0.375 nan 8.190 nan 0.000 0.449 50 K N 0.489 120.944 120.400 0.091 0.000 2.074 50 K HA -0.206 4.132 4.320 0.030 0.000 0.209 50 K C 2.125 178.771 176.600 0.077 0.000 1.048 50 K CA 1.589 57.927 56.287 0.084 0.000 0.926 50 K CB -0.427 32.119 32.500 0.078 0.000 0.713 50 K HN 0.463 nan 8.250 nan 0.000 0.444 51 K N 0.232 120.675 120.400 0.071 0.000 2.057 51 K HA -0.087 4.251 4.320 0.030 0.000 0.207 51 K C 2.221 178.868 176.600 0.079 0.000 1.049 51 K CA 1.298 57.626 56.287 0.068 0.000 0.931 51 K CB -0.176 32.356 32.500 0.052 0.000 0.714 51 K HN 0.123 nan 8.250 nan 0.000 0.440 52 A N 1.689 124.542 122.820 0.055 0.000 1.902 52 A HA -0.209 4.129 4.320 0.030 0.000 0.217 52 A C 1.900 179.531 177.584 0.079 0.000 1.181 52 A CA 1.508 53.573 52.037 0.046 0.000 0.623 52 A CB -0.391 18.597 19.000 -0.020 0.000 0.818 52 A HN 0.297 nan 8.150 nan 0.000 0.443 53 E N -0.959 119.277 120.200 0.059 0.000 2.110 53 E HA -0.263 4.104 4.350 0.030 0.000 0.193 53 E C 2.215 178.883 176.600 0.112 0.000 0.988 53 E CA 1.368 57.824 56.400 0.095 0.000 0.804 53 E CB -0.118 29.671 29.700 0.148 0.000 0.745 53 E HN 0.716 nan 8.360 nan 0.000 0.458 54 Q N 0.345 120.208 119.800 0.104 0.000 2.050 54 Q HA -0.229 4.129 4.340 0.030 0.000 0.202 54 Q C 1.872 177.930 176.000 0.097 0.000 0.980 54 Q CA 1.561 57.418 55.803 0.089 0.000 0.840 54 Q CB -0.498 28.291 28.738 0.085 0.000 0.898 54 Q HN 0.396 nan 8.270 nan 0.000 0.424 55 Y N 0.170 120.475 120.300 0.008 0.000 2.128 55 Y HA -0.201 4.364 4.550 0.026 0.000 0.284 55 Y C 1.677 177.575 175.900 -0.003 0.000 1.154 55 Y CA 1.887 59.986 58.100 -0.001 0.000 1.149 55 Y CB -0.159 38.295 38.460 -0.009 0.000 0.976 55 Y HN 0.163 nan 8.280 nan 0.000 0.505 56 L N -0.824 120.434 121.223 0.060 0.000 2.046 56 L HA -0.208 4.149 4.340 0.030 0.000 0.208 56 L C 2.421 179.259 176.870 -0.053 0.000 1.077 56 L CA 1.157 55.985 54.840 -0.020 0.000 0.747 56 L CB -0.809 41.277 42.059 0.044 0.000 0.896 56 L HN 0.318 nan 8.230 nan 0.000 0.432 57 L N 0.157 121.376 121.223 -0.007 0.000 2.079 57 L HA -0.218 4.140 4.340 0.030 0.000 0.210 57 L C 2.334 179.163 176.870 -0.068 0.000 1.081 57 L CA 1.823 56.652 54.840 -0.018 0.000 0.752 57 L CB -0.414 41.650 42.059 0.008 0.000 0.896 57 L HN 0.221 nan 8.230 nan 0.000 0.433 58 E N -0.980 119.152 120.200 -0.113 0.000 2.216 58 E HA -0.090 4.278 4.350 0.030 0.000 0.192 58 E C 1.407 177.886 176.600 -0.202 0.000 0.988 58 E CA 1.000 57.314 56.400 -0.143 0.000 0.834 58 E CB -0.020 29.592 29.700 -0.147 0.000 0.772 58 E HN 0.608 nan 8.360 nan 0.000 0.479 59 N N 0.368 118.890 118.700 -0.297 0.000 2.332 59 N HA 0.025 4.783 4.740 0.030 0.000 0.190 59 N C -0.192 175.212 175.510 -0.178 0.000 1.117 59 N CA 0.109 52.973 53.050 -0.311 0.000 0.883 59 N CB 0.673 38.794 38.487 -0.610 0.000 1.089 59 N HN 0.125 nan 8.380 nan 0.000 0.480 60 E N 1.033 121.154 120.200 -0.132 0.000 2.376 60 E HA 0.021 4.389 4.350 0.030 0.000 0.266 60 E C 0.619 177.181 176.600 -0.063 0.000 1.009 60 E CA 0.372 56.727 56.400 -0.075 0.000 0.902 60 E CB 0.751 30.423 29.700 -0.047 0.000 0.972 60 E HN 0.240 nan 8.360 nan 0.000 0.439 61 T N -1.000 113.523 114.554 -0.051 0.000 3.040 61 T HA 0.116 4.484 4.350 0.030 0.000 0.266 61 T C 0.427 175.105 174.700 -0.038 0.000 1.005 61 T CA -0.319 61.755 62.100 -0.043 0.000 0.906 61 T CB 0.744 69.589 68.868 -0.038 0.000 1.082 61 T HN 0.328 nan 8.240 nan 0.000 0.531 62 T N 0.380 114.910 114.554 -0.039 0.000 2.840 62 T HA 0.453 4.821 4.350 0.030 0.000 0.317 62 T C -1.136 173.532 174.700 -0.053 0.000 1.401 62 T CA -0.712 61.362 62.100 -0.044 0.000 1.028 62 T CB 1.602 70.448 68.868 -0.037 0.000 1.317 62 T HN -0.167 nan 8.240 nan 0.000 0.495 63 K N 2.282 122.636 120.400 -0.076 0.000 2.498 63 K HA 0.222 4.559 4.320 0.030 0.000 0.207 63 K C 0.427 176.935 176.600 -0.153 0.000 1.033 63 K CA -0.433 55.794 56.287 -0.100 0.000 1.138 63 K CB -0.266 32.167 32.500 -0.112 0.000 0.860 63 K HN 0.491 nan 8.250 nan 0.000 0.490 64 N N 1.152 119.782 118.700 -0.116 0.000 2.353 64 N HA -0.139 4.619 4.740 0.030 0.000 0.248 64 N C -0.557 174.906 175.510 -0.078 0.000 1.240 64 N CA 0.267 53.246 53.050 -0.119 0.000 0.862 64 N CB 0.190 38.662 38.487 -0.025 0.000 1.086 64 N HN -0.040 nan 8.380 nan 0.000 0.453 65 Y N 1.920 122.219 120.300 -0.003 0.000 2.904 65 Y HA -0.069 4.501 4.550 0.034 0.000 0.336 65 Y C 0.929 176.828 175.900 -0.002 0.000 1.263 65 Y CA 0.302 58.401 58.100 -0.001 0.000 1.547 65 Y CB 0.109 38.569 38.460 0.000 0.000 1.272 65 Y HN 0.304 nan 8.280 nan 0.000 0.596 66 L N 2.676 124.000 121.223 0.168 0.000 2.472 66 L HA 0.250 4.608 4.340 0.030 0.000 0.260 66 L C 1.330 178.259 176.870 0.098 0.000 1.209 66 L CA -0.244 54.655 54.840 0.099 0.000 0.817 66 L CB 0.070 42.163 42.059 0.056 0.000 1.106 66 L HN 0.837 nan 8.230 nan 0.000 0.479 67 G N 0.498 109.337 108.800 0.065 0.000 2.732 67 G HA2 0.136 4.114 3.960 0.030 0.000 0.244 67 G HA3 0.136 4.114 3.960 0.030 0.000 0.244 67 G C 0.969 175.889 174.900 0.034 0.000 1.226 67 G CA -0.428 44.698 45.100 0.043 0.000 0.860 67 G HN 0.688 nan 8.290 nan 0.000 0.583 68 I N 0.301 120.869 120.570 -0.005 0.000 2.264 68 I HA -0.171 4.017 4.170 0.030 0.000 0.248 68 I C 2.023 178.143 176.117 0.005 0.000 1.111 68 I CA 1.667 62.943 61.300 -0.040 0.000 1.382 68 I CB -0.097 37.837 38.000 -0.111 0.000 1.060 68 I HN 0.590 nan 8.210 nan 0.000 0.418 69 D N 0.339 120.770 120.400 0.053 0.000 2.340 69 D HA 0.187 4.845 4.640 0.030 0.000 0.220 69 D C 1.074 177.465 176.300 0.151 0.000 1.039 69 D CA 0.735 54.827 54.000 0.153 0.000 0.866 69 D CB -0.255 40.746 40.800 0.335 0.000 0.913 69 D HN 0.371 nan 8.370 nan 0.000 0.523 70 G N 0.706 109.560 108.800 0.090 0.000 2.584 70 G HA2 -0.235 3.743 3.960 0.030 0.000 0.229 70 G HA3 -0.235 3.743 3.960 0.030 0.000 0.229 70 G C -0.443 174.485 174.900 0.047 0.000 1.320 70 G CA -0.340 44.782 45.100 0.038 0.000 0.891 70 G HN 0.311 nan 8.290 nan 0.000 0.573 71 I N 2.712 123.287 120.570 0.008 0.000 2.452 71 I HA 0.179 4.366 4.170 0.030 0.000 0.287 71 I C -0.906 175.275 176.117 0.106 0.000 1.079 71 I CA -1.462 59.861 61.300 0.039 0.000 1.387 71 I CB 1.501 39.497 38.000 -0.006 0.000 1.404 71 I HN 0.294 nan 8.210 nan 0.000 0.522 72 P HA -0.242 nan 4.420 nan 0.000 0.216 72 P C 1.448 178.785 177.300 0.061 0.000 1.157 72 P CA 1.150 64.292 63.100 0.070 0.000 0.880 72 P CB 0.277 32.004 31.700 0.045 0.000 0.791 73 E N -1.184 119.045 120.200 0.049 0.000 2.110 73 E HA -0.205 4.163 4.350 0.030 0.000 0.193 73 E C 1.761 178.372 176.600 0.019 0.000 0.988 73 E CA 1.019 57.430 56.400 0.018 0.000 0.804 73 E CB -1.145 28.556 29.700 0.002 0.000 0.745 73 E HN 0.157 nan 8.360 nan 0.000 0.458 74 F N 0.164 120.053 119.950 -0.102 0.000 2.126 74 F HA -0.059 4.485 4.527 0.029 0.000 0.299 74 F C 2.025 177.774 175.800 -0.085 0.000 1.096 74 F CA 2.108 60.025 58.000 -0.138 0.000 1.255 74 F CB -0.682 38.234 39.000 -0.139 0.000 0.997 74 F HN 0.126 nan 8.300 nan 0.000 0.479 75 G N 0.076 108.932 108.800 0.094 0.000 2.418 75 G HA2 -0.213 3.765 3.960 0.030 0.000 0.217 75 G HA3 -0.213 3.765 3.960 0.030 0.000 0.217 75 G C 1.822 176.667 174.900 -0.090 0.000 1.158 75 G CA 0.640 45.743 45.100 0.005 0.000 0.771 75 G HN 0.307 nan 8.290 nan 0.000 0.545 76 R N -0.533 119.928 120.500 -0.066 0.000 2.066 76 R HA -0.046 4.311 4.340 0.030 0.000 0.232 76 R C 2.721 178.956 176.300 -0.109 0.000 1.131 76 R CA 1.375 57.434 56.100 -0.069 0.000 0.955 76 R CB -0.714 29.560 30.300 -0.044 0.000 0.851 76 R HN 0.384 nan 8.270 nan 0.000 0.432 77 C N -0.066 119.140 119.300 -0.156 0.000 2.425 77 C HA -0.079 4.399 4.460 0.030 0.000 0.277 77 C C 2.723 177.574 174.990 -0.231 0.000 1.280 77 C CA 0.973 59.877 59.018 -0.190 0.000 1.744 77 C CB -0.864 26.733 27.740 -0.237 0.000 1.989 77 C HN 0.544 nan 8.230 nan 0.000 0.491 78 T N 0.729 115.083 114.554 -0.335 0.000 2.652 78 T HA -0.233 4.135 4.350 0.030 0.000 0.267 78 T C 1.838 176.376 174.700 -0.269 0.000 1.039 78 T CA 1.582 63.495 62.100 -0.313 0.000 1.153 78 T CB -0.351 68.264 68.868 -0.422 0.000 0.863 78 T HN 0.649 nan 8.240 nan 0.000 0.428 79 Q N 0.382 120.066 119.800 -0.193 0.000 2.124 79 Q HA -0.144 4.214 4.340 0.030 0.000 0.202 79 Q C 2.417 178.352 176.000 -0.109 0.000 0.977 79 Q CA 1.256 56.986 55.803 -0.121 0.000 0.850 79 Q CB -0.150 28.625 28.738 0.061 0.000 0.901 79 Q HN 0.609 nan 8.270 nan 0.000 0.429 80 E N 0.840 120.986 120.200 -0.089 0.000 2.051 80 E HA -0.199 4.168 4.350 0.030 0.000 0.192 80 E C 2.029 178.563 176.600 -0.111 0.000 0.991 80 E CA 0.744 57.105 56.400 -0.064 0.000 0.799 80 E CB -0.028 29.640 29.700 -0.054 0.000 0.748 80 E HN 0.319 nan 8.360 nan 0.000 0.449 81 L N 0.564 121.697 121.223 -0.150 0.000 2.042 81 L HA -0.240 4.117 4.340 0.030 0.000 0.210 81 L C 2.557 179.236 176.870 -0.318 0.000 1.076 81 L CA 1.008 55.751 54.840 -0.162 0.000 0.749 81 L CB -0.295 41.699 42.059 -0.109 0.000 0.893 81 L HN 0.283 nan 8.230 nan 0.000 0.432 82 L N -1.890 119.017 121.223 -0.527 0.000 2.044 82 L HA -0.165 4.192 4.340 0.030 0.000 0.205 82 L C 2.083 178.514 176.870 -0.731 0.000 1.075 82 L CA 1.264 55.570 54.840 -0.891 0.000 0.747 82 L CB -0.336 40.878 42.059 -1.408 0.000 0.903 82 L HN 0.167 nan 8.230 nan 0.000 0.435 83 F N -0.610 119.229 119.950 -0.185 0.000 2.717 83 F HA 0.421 4.967 4.527 0.031 0.000 0.297 83 F C 1.185 176.923 175.800 -0.104 0.000 1.113 83 F CA 0.009 57.923 58.000 -0.143 0.000 1.319 83 F CB -0.179 38.749 39.000 -0.120 0.000 1.097 83 F HN 0.057 nan 8.300 nan 0.000 0.595 84 G N 1.595 110.417 108.800 0.038 0.000 2.907 84 G HA2 -0.190 3.787 3.960 0.030 0.000 0.686 84 G HA3 -0.190 3.787 3.960 0.030 0.000 0.686 84 G C -0.534 174.382 174.900 0.027 0.000 1.115 84 G CA -1.025 44.085 45.100 0.016 0.000 0.760 84 G HN 0.207 nan 8.290 nan 0.000 0.620 85 K N 0.711 121.116 120.400 0.008 0.000 2.448 85 K HA 0.433 4.771 4.320 0.030 0.000 0.278 85 K C 1.602 178.205 176.600 0.006 0.000 1.009 85 K CA 1.389 57.679 56.287 0.005 0.000 0.995 85 K CB 0.069 32.568 32.500 -0.001 0.000 0.917 85 K HN 2.346 nan 8.250 nan 0.000 0.481 86 G N 2.022 110.824 108.800 0.003 0.000 2.159 86 G HA2 -0.297 3.680 3.960 0.030 0.000 0.256 86 G HA3 -0.297 3.680 3.960 0.030 0.000 0.256 86 G C 0.104 175.001 174.900 -0.004 0.000 0.977 86 G CA 0.483 45.581 45.100 -0.002 0.000 0.652 86 G HN 0.705 nan 8.290 nan 0.000 0.531 87 S N 0.112 115.815 115.700 0.005 0.000 2.558 87 S HA 0.514 5.002 4.470 0.030 0.000 0.288 87 S C 1.965 176.539 174.600 -0.043 0.000 1.318 87 S CA 0.694 58.889 58.200 -0.008 0.000 1.056 87 S CB 0.880 64.096 63.200 0.028 0.000 0.853 87 S HN 1.681 nan 8.310 nan 0.000 0.505 88 A N 5.020 127.805 122.820 -0.058 0.000 1.940 88 A HA -0.047 4.291 4.320 0.030 0.000 0.219 88 A C 1.990 179.510 177.584 -0.106 0.000 1.176 88 A CA 1.409 53.404 52.037 -0.069 0.000 0.631 88 A CB -0.713 18.250 19.000 -0.062 0.000 0.814 88 A HN 0.793 nan 8.150 nan 0.000 0.446 89 L N -0.339 120.779 121.223 -0.175 0.000 2.079 89 L HA -0.163 4.195 4.340 0.030 0.000 0.210 89 L C 2.369 179.124 176.870 -0.192 0.000 1.081 89 L CA 1.561 56.244 54.840 -0.261 0.000 0.752 89 L CB -0.474 41.244 42.059 -0.568 0.000 0.896 89 L HN 0.421 nan 8.230 nan 0.000 0.433 90 I N -1.065 119.427 120.570 -0.129 0.000 2.193 90 I HA -0.258 3.929 4.170 0.030 0.000 0.240 90 I C 2.027 178.111 176.117 -0.055 0.000 1.084 90 I CA 1.246 62.508 61.300 -0.063 0.000 1.365 90 I CB -0.403 37.593 38.000 -0.007 0.000 1.064 90 I HN 0.321 nan 8.210 nan 0.000 0.410 91 N N 0.788 119.459 118.700 -0.049 0.000 2.137 91 N HA -0.205 4.553 4.740 0.030 0.000 0.190 91 N C 0.789 176.273 175.510 -0.043 0.000 1.017 91 N CA 1.349 54.376 53.050 -0.039 0.000 0.859 91 N CB -0.032 38.435 38.487 -0.033 0.000 1.002 91 N HN 0.295 nan 8.380 nan 0.000 0.428 92 D N 0.419 120.786 120.400 -0.056 0.000 2.340 92 D HA 0.047 4.704 4.640 0.030 0.000 0.220 92 D C -0.138 176.130 176.300 -0.054 0.000 1.039 92 D CA 0.296 54.265 54.000 -0.051 0.000 0.866 92 D CB 0.175 40.942 40.800 -0.056 0.000 0.913 92 D HN 0.142 nan 8.370 nan 0.000 0.523 93 K N -0.048 120.315 120.400 -0.061 0.000 3.077 93 K HA -0.241 4.096 4.320 0.030 0.000 0.264 93 K C 0.727 177.282 176.600 -0.075 0.000 1.008 93 K CA 0.222 56.471 56.287 -0.064 0.000 0.740 93 K CB -1.056 31.417 32.500 -0.045 0.000 1.273 93 K HN 0.202 nan 8.250 nan 0.000 0.477 94 R N -0.276 120.166 120.500 -0.097 0.000 2.317 94 R HA 0.185 4.542 4.340 0.030 0.000 0.208 94 R C 0.471 176.701 176.300 -0.118 0.000 0.914 94 R CA 0.602 56.643 56.100 -0.098 0.000 1.060 94 R CB 0.681 30.914 30.300 -0.112 0.000 1.015 94 R HN 0.295 nan 8.270 nan 0.000 0.498 95 A N 1.075 123.814 122.820 -0.135 0.000 2.355 95 A HA 0.654 4.992 4.320 0.030 0.000 0.317 95 A C -0.716 176.751 177.584 -0.195 0.000 1.094 95 A CA -0.775 51.185 52.037 -0.127 0.000 0.764 95 A CB 1.226 20.185 19.000 -0.069 0.000 1.230 95 A HN -0.020 nan 8.150 nan 0.000 0.448 96 R N 0.977 121.284 120.500 -0.322 0.000 2.621 96 R HA 0.671 5.029 4.340 0.030 0.000 0.292 96 R C -1.269 174.666 176.300 -0.609 0.000 0.969 96 R CA -0.371 55.306 56.100 -0.704 0.000 0.887 96 R CB 1.918 31.376 30.300 -1.403 0.000 1.180 96 R HN 0.711 nan 8.270 nan 0.000 0.450 97 T N 1.223 115.526 114.554 -0.418 0.000 2.792 97 T HA 0.600 4.968 4.350 0.030 0.000 0.280 97 T C -0.592 174.242 174.700 0.224 0.000 0.990 97 T CA -0.565 61.507 62.100 -0.048 0.000 0.960 97 T CB 1.776 70.645 68.868 0.002 0.000 0.939 97 T HN 0.587 nan 8.240 nan 0.000 0.439 98 A N 3.280 126.340 122.820 0.399 0.000 2.276 98 A HA 0.546 4.884 4.320 0.030 0.000 0.316 98 A C 0.202 177.968 177.584 0.302 0.000 1.229 98 A CA -0.696 51.575 52.037 0.390 0.000 0.851 98 A CB 0.617 19.800 19.000 0.304 0.000 1.165 98 A HN 0.802 nan 8.150 nan 0.000 0.513 99 Q N 1.758 121.727 119.800 0.281 0.000 2.330 99 Q HA 0.351 4.709 4.340 0.030 0.000 0.279 99 Q C -0.040 176.029 176.000 0.116 0.000 1.024 99 Q CA 0.694 56.610 55.803 0.189 0.000 0.900 99 Q CB 0.431 29.092 28.738 -0.128 0.000 1.221 99 Q HN 0.831 nan 8.270 nan 0.000 0.396 100 T N 0.698 115.297 114.554 0.076 0.000 2.883 100 T HA 0.557 4.924 4.350 0.030 0.000 0.296 100 T C -2.736 171.889 174.700 -0.125 0.000 1.117 100 T CA -2.048 60.070 62.100 0.030 0.000 1.006 100 T CB 1.764 70.691 68.868 0.097 0.000 1.191 100 T HN 0.471 nan 8.240 nan 0.000 0.508 101 P HA 0.391 nan 4.420 nan 0.000 0.256 101 P C 0.783 178.002 177.300 -0.134 0.000 1.688 101 P CA 0.808 63.747 63.100 -0.268 0.000 1.162 101 P CB -0.549 30.886 31.700 -0.441 0.000 1.870 102 G N 2.744 111.500 108.800 -0.073 0.000 2.795 102 G HA2 -0.139 3.838 3.960 0.030 0.000 0.664 102 G HA3 -0.139 3.838 3.960 0.030 0.000 0.664 102 G C 0.942 175.821 174.900 -0.035 0.000 1.381 102 G CA -0.488 44.587 45.100 -0.042 0.000 0.853 102 G HN 0.442 nan 8.290 nan 0.000 0.545 103 G N -1.244 107.512 108.800 -0.073 0.000 2.442 103 G HA2 0.017 3.995 3.960 0.030 0.000 0.219 103 G HA3 0.017 3.995 3.960 0.030 0.000 0.219 103 G C 1.887 176.781 174.900 -0.009 0.000 1.141 103 G CA 2.475 47.526 45.100 -0.082 0.000 0.763 103 G HN 1.309 nan 8.290 nan 0.000 0.554 104 T N 1.045 115.613 114.554 0.023 0.000 2.708 104 T HA -0.053 4.315 4.350 0.030 0.000 0.266 104 T C 2.525 177.261 174.700 0.060 0.000 1.037 104 T CA 1.466 63.633 62.100 0.112 0.000 1.146 104 T CB -0.699 68.269 68.868 0.167 0.000 0.865 104 T HN 0.355 nan 8.240 nan 0.000 0.435 105 G N 1.216 110.030 108.800 0.023 0.000 2.469 105 G HA2 -0.126 3.852 3.960 0.030 0.000 0.219 105 G HA3 -0.126 3.852 3.960 0.030 0.000 0.219 105 G C 1.816 176.767 174.900 0.086 0.000 1.150 105 G CA 1.033 46.145 45.100 0.020 0.000 0.763 105 G HN 0.600 nan 8.290 nan 0.000 0.561 106 A N 0.445 123.312 122.820 0.078 0.000 1.898 106 A HA 0.131 4.469 4.320 0.030 0.000 0.216 106 A C 2.453 180.119 177.584 0.137 0.000 1.181 106 A CA 1.278 53.384 52.037 0.114 0.000 0.620 106 A CB -0.373 18.682 19.000 0.092 0.000 0.819 106 A HN 0.359 nan 8.150 nan 0.000 0.442 107 L N -1.030 120.265 121.223 0.120 0.000 2.017 107 L HA -0.194 4.163 4.340 0.030 0.000 0.208 107 L C 2.752 179.686 176.870 0.107 0.000 1.073 107 L CA 1.755 56.673 54.840 0.130 0.000 0.745 107 L CB -0.444 41.654 42.059 0.066 0.000 0.894 107 L HN 0.388 nan 8.230 nan 0.000 0.432 108 R N 0.276 120.816 120.500 0.068 0.000 2.081 108 R HA -0.120 4.237 4.340 0.030 0.000 0.235 108 R C 2.022 178.410 176.300 0.145 0.000 1.131 108 R CA 1.754 57.899 56.100 0.076 0.000 0.960 108 R CB -0.979 29.360 30.300 0.066 0.000 0.856 108 R HN 0.117 nan 8.270 nan 0.000 0.436 109 V N 1.054 121.070 119.914 0.170 0.000 2.295 109 V HA -0.222 3.916 4.120 0.030 0.000 0.246 109 V C 2.413 178.644 176.094 0.228 0.000 1.049 109 V CA 1.995 64.404 62.300 0.182 0.000 1.024 109 V CB -1.089 30.840 31.823 0.177 0.000 0.648 109 V HN 0.559 nan 8.190 nan 0.000 0.447 110 A N 0.023 122.989 122.820 0.243 0.000 1.883 110 A HA -0.183 4.155 4.320 0.030 0.000 0.217 110 A C 2.438 180.244 177.584 0.370 0.000 1.186 110 A CA 2.387 54.618 52.037 0.323 0.000 0.624 110 A CB -0.893 18.291 19.000 0.306 0.000 0.822 110 A HN 0.590 nan 8.150 nan 0.000 0.444 111 A N -0.181 122.839 122.820 0.333 0.000 1.877 111 A HA -0.189 4.149 4.320 0.030 0.000 0.216 111 A C 1.824 179.536 177.584 0.213 0.000 1.186 111 A CA 1.937 54.166 52.037 0.320 0.000 0.620 111 A CB -0.625 18.591 19.000 0.360 0.000 0.822 111 A HN 0.470 nan 8.150 nan 0.000 0.443 112 D N -1.063 119.449 120.400 0.187 0.000 2.117 112 D HA -0.129 4.529 4.640 0.030 0.000 0.197 112 D C 1.642 178.027 176.300 0.141 0.000 0.987 112 D CA 1.359 55.439 54.000 0.134 0.000 0.829 112 D CB -0.518 40.350 40.800 0.113 0.000 0.961 112 D HN 0.460 nan 8.370 nan 0.000 0.460 113 F N 1.573 121.564 119.950 0.068 0.000 2.065 113 F HA -0.202 4.344 4.527 0.030 0.000 0.298 113 F C 2.101 177.943 175.800 0.070 0.000 1.112 113 F CA 1.380 59.417 58.000 0.062 0.000 1.212 113 F CB -0.490 38.557 39.000 0.078 0.000 0.975 113 F HN -0.105 nan 8.300 nan 0.000 0.476 114 L N 0.016 121.170 121.223 -0.114 0.000 2.056 114 L HA -0.165 4.193 4.340 0.030 0.000 0.207 114 L C 2.863 179.640 176.870 -0.155 0.000 1.078 114 L CA 1.188 55.898 54.840 -0.217 0.000 0.749 114 L CB -1.249 40.830 42.059 0.034 0.000 0.901 114 L HN 0.293 nan 8.230 nan 0.000 0.433 115 A N -0.057 122.734 122.820 -0.049 0.000 1.933 115 A HA -0.257 4.081 4.320 0.030 0.000 0.218 115 A C 2.388 179.937 177.584 -0.059 0.000 1.175 115 A CA 2.048 54.067 52.037 -0.030 0.000 0.628 115 A CB -0.377 18.634 19.000 0.018 0.000 0.814 115 A HN 0.344 nan 8.150 nan 0.000 0.444 116 K N -1.187 119.165 120.400 -0.081 0.000 2.186 116 K HA 0.020 4.358 4.320 0.030 0.000 0.202 116 K C 0.785 177.316 176.600 -0.114 0.000 1.052 116 K CA 1.071 57.315 56.287 -0.073 0.000 0.965 116 K CB 0.048 32.526 32.500 -0.038 0.000 0.746 116 K HN 0.461 nan 8.250 nan 0.000 0.457 117 N N 0.376 118.939 118.700 -0.228 0.000 2.171 117 N HA 0.009 4.767 4.740 0.030 0.000 0.212 117 N C -0.236 175.139 175.510 -0.224 0.000 1.184 117 N CA 0.374 53.279 53.050 -0.243 0.000 0.888 117 N CB 1.529 39.794 38.487 -0.370 0.000 1.038 117 N HN 0.258 nan 8.380 nan 0.000 0.517 118 T N -2.583 111.847 114.554 -0.206 0.000 2.804 118 T HA 0.262 4.630 4.350 0.030 0.000 0.290 118 T C 0.887 175.548 174.700 -0.064 0.000 1.099 118 T CA -0.539 61.486 62.100 -0.124 0.000 1.011 118 T CB 1.500 70.290 68.868 -0.130 0.000 1.291 118 T HN -0.079 nan 8.240 nan 0.000 0.523 119 S N -0.483 115.203 115.700 -0.024 0.000 2.593 119 S HA 0.190 4.677 4.470 0.030 0.000 0.217 119 S C 0.700 175.304 174.600 0.005 0.000 0.966 119 S CA -0.424 57.774 58.200 -0.003 0.000 0.914 119 S CB -0.649 62.560 63.200 0.016 0.000 0.776 119 S HN 0.673 nan 8.310 nan 0.000 0.523 120 V N 2.593 122.506 119.914 -0.001 0.000 2.557 120 V HA 0.040 4.178 4.120 0.030 0.000 0.301 120 V C 1.013 177.105 176.094 -0.004 0.000 1.026 120 V CA 0.770 63.075 62.300 0.009 0.000 1.137 120 V CB 0.434 32.260 31.823 0.005 0.000 0.917 120 V HN 0.504 nan 8.190 nan 0.000 0.484 121 K N 3.577 123.976 120.400 -0.001 0.000 2.464 121 K HA 0.293 4.631 4.320 0.030 0.000 0.206 121 K C 0.646 177.217 176.600 -0.049 0.000 1.186 121 K CA -0.188 56.089 56.287 -0.017 0.000 0.990 121 K CB 0.966 33.462 32.500 -0.007 0.000 1.003 121 K HN 0.562 nan 8.250 nan 0.000 0.562 122 R N 1.054 121.517 120.500 -0.063 0.000 2.604 122 R HA 0.372 4.730 4.340 0.030 0.000 0.281 122 R C -1.785 174.402 176.300 -0.188 0.000 1.020 122 R CA -0.474 55.538 56.100 -0.148 0.000 0.899 122 R CB 1.978 32.201 30.300 -0.129 0.000 1.205 122 R HN -0.186 nan 8.270 nan 0.000 0.450 123 V N 3.905 123.618 119.914 -0.335 0.000 2.487 123 V HA 0.454 4.592 4.120 0.030 0.000 0.298 123 V C -1.018 174.831 176.094 -0.408 0.000 1.028 123 V CA -0.730 61.329 62.300 -0.403 0.000 0.860 123 V CB 1.504 32.836 31.823 -0.818 0.000 0.991 123 V HN 0.699 nan 8.190 nan 0.000 0.427 124 W N 4.661 125.796 121.300 -0.274 0.000 2.338 124 W HA 0.643 5.320 4.660 0.029 0.000 0.307 124 W C -0.017 176.449 176.519 -0.088 0.000 1.167 124 W CA -0.500 56.754 57.345 -0.153 0.000 1.208 124 W CB 1.582 30.925 29.460 -0.195 0.000 1.228 124 W HN 0.528 nan 8.180 nan 0.000 0.499 125 V N 1.137 121.086 119.914 0.058 0.000 2.823 125 V HA 0.719 4.857 4.120 0.030 0.000 0.312 125 V C 0.170 175.929 176.094 -0.558 0.000 1.072 125 V CA -1.284 60.934 62.300 -0.138 0.000 0.937 125 V CB 1.243 33.029 31.823 -0.062 0.000 1.013 125 V HN 0.530 nan 8.190 nan 0.000 0.430 126 S N 2.451 117.628 115.700 -0.872 0.000 2.572 126 S HA 0.270 4.758 4.470 0.030 0.000 0.279 126 S C -0.021 174.344 174.600 -0.391 0.000 1.341 126 S CA -0.106 57.456 58.200 -1.063 0.000 1.043 126 S CB 0.338 63.008 63.200 -0.883 0.000 0.887 126 S HN 1.208 nan 8.310 nan 0.000 0.516 127 N N 2.969 121.536 118.700 -0.221 0.000 2.469 127 N HA 0.490 5.248 4.740 0.030 0.000 0.253 127 N C -2.539 173.044 175.510 0.121 0.000 0.970 127 N CA -2.031 51.011 53.050 -0.013 0.000 0.940 127 N CB 1.085 39.592 38.487 0.033 0.000 1.128 127 N HN 0.447 nan 8.380 nan 0.000 0.503 128 P HA 0.347 nan 4.420 nan 0.000 0.281 128 P C -0.740 176.589 177.300 0.048 0.000 1.281 128 P CA -0.451 62.717 63.100 0.113 0.000 0.811 128 P CB 1.630 33.457 31.700 0.211 0.000 1.154 129 S N -1.368 114.362 115.700 0.049 0.000 2.776 129 S HA 0.447 4.935 4.470 0.030 0.000 0.292 129 S C -1.795 172.896 174.600 0.151 0.000 1.187 129 S CA -0.661 57.600 58.200 0.101 0.000 0.834 129 S CB 0.117 63.488 63.200 0.286 0.000 1.199 129 S HN 0.442 nan 8.310 nan 0.000 0.514 130 W N 3.282 124.568 121.300 -0.023 0.000 2.322 130 W HA 0.352 5.030 4.660 0.030 0.000 0.328 130 W C -2.311 174.106 176.519 -0.170 0.000 1.395 130 W CA -1.481 55.740 57.345 -0.206 0.000 1.267 130 W CB 0.262 29.459 29.460 -0.438 0.000 1.259 130 W HN 0.516 nan 8.180 nan 0.000 0.560 131 P HA -0.227 nan 4.420 nan 0.000 0.219 131 P C 1.324 178.281 177.300 -0.572 0.000 1.146 131 P CA 1.721 64.609 63.100 -0.354 0.000 0.808 131 P CB 0.266 31.795 31.700 -0.284 0.000 0.779 132 N N -1.395 116.589 118.700 -1.194 0.000 2.453 132 N HA -0.134 4.623 4.740 0.030 0.000 0.183 132 N C 1.461 176.511 175.510 -0.766 0.000 1.041 132 N CA 0.849 53.196 53.050 -1.172 0.000 0.900 132 N CB -0.592 36.764 38.487 -1.884 0.000 0.961 132 N HN 0.302 nan 8.380 nan 0.000 0.443 133 H N -0.306 118.490 119.070 -0.458 0.000 2.319 133 H HA -0.122 4.452 4.556 0.030 0.000 0.299 133 H C 2.006 177.230 175.328 -0.173 0.000 1.092 133 H CA 1.666 57.598 56.048 -0.192 0.000 1.302 133 H CB 0.135 29.982 29.762 0.140 0.000 1.373 133 H HN 0.168 nan 8.280 nan 0.000 0.497 134 K N 0.444 120.867 120.400 0.038 0.000 2.063 134 K HA -0.153 4.185 4.320 0.030 0.000 0.208 134 K C 2.339 178.911 176.600 -0.046 0.000 1.048 134 K CA 1.671 57.983 56.287 0.042 0.000 0.928 134 K CB 0.051 32.543 32.500 -0.013 0.000 0.713 134 K HN 0.120 nan 8.250 nan 0.000 0.442 135 S N 0.297 115.904 115.700 -0.155 0.000 2.356 135 S HA -0.130 4.358 4.470 0.030 0.000 0.223 135 S C 1.974 176.475 174.600 -0.165 0.000 1.032 135 S CA 1.398 59.502 58.200 -0.160 0.000 1.005 135 S CB -0.256 62.814 63.200 -0.216 0.000 0.867 135 S HN 0.130 nan 8.310 nan 0.000 0.449 136 V N 1.421 121.170 119.914 -0.276 0.000 2.237 136 V HA -0.178 3.960 4.120 0.030 0.000 0.245 136 V C 2.042 177.990 176.094 -0.242 0.000 1.046 136 V CA 1.840 63.950 62.300 -0.315 0.000 1.007 136 V CB -0.946 30.584 31.823 -0.487 0.000 0.638 136 V HN 0.376 nan 8.190 nan 0.000 0.445 137 F N 0.903 120.859 119.950 0.010 0.000 2.134 137 F HA -0.128 4.417 4.527 0.030 0.000 0.299 137 F C 2.257 178.047 175.800 -0.017 0.000 1.097 137 F CA 1.611 59.612 58.000 0.002 0.000 1.264 137 F CB -1.364 37.629 39.000 -0.013 0.000 1.001 137 F HN 0.205 nan 8.300 nan 0.000 0.479 138 N N -0.367 118.405 118.700 0.121 0.000 2.149 138 N HA -0.172 4.585 4.740 0.030 0.000 0.188 138 N C 1.853 177.378 175.510 0.026 0.000 1.019 138 N CA 1.269 54.348 53.050 0.049 0.000 0.857 138 N CB -0.238 38.253 38.487 0.007 0.000 0.997 138 N HN 0.126 nan 8.380 nan 0.000 0.426 139 S N 0.429 116.132 115.700 0.005 0.000 2.399 139 S HA -0.064 4.424 4.470 0.030 0.000 0.231 139 S C 1.836 176.450 174.600 0.022 0.000 1.022 139 S CA 0.887 59.086 58.200 -0.001 0.000 0.983 139 S CB -0.062 63.124 63.200 -0.024 0.000 0.803 139 S HN 0.445 nan 8.310 nan 0.000 0.480 140 A N 0.204 123.054 122.820 0.050 0.000 2.238 140 A HA 0.498 4.836 4.320 0.030 0.000 0.208 140 A C 1.564 179.180 177.584 0.053 0.000 1.177 140 A CA 0.710 52.786 52.037 0.065 0.000 0.804 140 A CB -0.693 18.372 19.000 0.110 0.000 0.823 140 A HN 0.842 nan 8.150 nan 0.000 0.482 141 G N -1.295 107.531 108.800 0.043 0.000 2.132 141 G HA2 -0.188 3.790 3.960 0.030 0.000 0.234 141 G HA3 -0.188 3.790 3.960 0.030 0.000 0.234 141 G C -0.048 174.866 174.900 0.024 0.000 0.989 141 G CA 0.215 45.330 45.100 0.025 0.000 0.676 141 G HN 0.431 nan 8.290 nan 0.000 0.522 142 L N 0.755 122.007 121.223 0.049 0.000 2.307 142 L HA 0.492 4.849 4.340 0.030 0.000 0.282 142 L C 0.709 177.577 176.870 -0.002 0.000 1.051 142 L CA -0.890 53.965 54.840 0.025 0.000 0.804 142 L CB 1.126 43.215 42.059 0.051 0.000 1.197 142 L HN 0.186 nan 8.230 nan 0.000 0.431 143 E N 1.839 122.003 120.200 -0.060 0.000 2.383 143 E HA 0.274 4.642 4.350 0.030 0.000 0.264 143 E C -0.971 175.526 176.600 -0.171 0.000 1.050 143 E CA -0.397 55.940 56.400 -0.105 0.000 0.896 143 E CB 1.699 31.319 29.700 -0.133 0.000 0.982 143 E HN 0.211 nan 8.360 nan 0.000 0.424 144 V N 4.013 123.824 119.914 -0.173 0.000 2.448 144 V HA 0.353 4.490 4.120 0.030 0.000 0.295 144 V C -0.076 175.811 176.094 -0.346 0.000 1.025 144 V CA -0.788 61.376 62.300 -0.227 0.000 0.859 144 V CB 1.325 33.109 31.823 -0.064 0.000 0.988 144 V HN 0.551 nan 8.190 nan 0.000 0.431 145 R N 2.812 122.952 120.500 -0.600 0.000 2.778 145 R HA 0.624 4.982 4.340 0.030 0.000 0.277 145 R C -0.573 175.460 176.300 -0.444 0.000 0.977 145 R CA -0.745 54.910 56.100 -0.741 0.000 0.950 145 R CB 2.181 31.530 30.300 -1.585 0.000 1.165 145 R HN 0.713 nan 8.270 nan 0.000 0.474 146 E N 1.576 121.671 120.200 -0.175 0.000 2.204 146 E HA 0.287 4.654 4.350 0.030 0.000 0.276 146 E C -0.907 175.882 176.600 0.315 0.000 0.974 146 E CA -0.673 55.742 56.400 0.024 0.000 0.815 146 E CB 1.526 31.215 29.700 -0.018 0.000 1.119 146 E HN 0.429 nan 8.360 nan 0.000 0.393 147 Y N -0.278 120.163 120.300 0.234 0.000 2.446 147 Y HA 0.716 5.284 4.550 0.029 0.000 0.338 147 Y C -0.217 175.769 175.900 0.144 0.000 1.055 147 Y CA -1.530 56.682 58.100 0.186 0.000 1.101 147 Y CB 0.748 39.258 38.460 0.083 0.000 1.221 147 Y HN 0.476 nan 8.280 nan 0.000 0.460 148 A N 2.478 125.467 122.820 0.281 0.000 2.483 148 A HA 0.303 4.641 4.320 0.030 0.000 0.238 148 A C -0.687 177.075 177.584 0.297 0.000 1.070 148 A CA 0.368 52.528 52.037 0.204 0.000 0.770 148 A CB -0.148 18.931 19.000 0.131 0.000 1.008 148 A HN 1.063 nan 8.150 nan 0.000 0.497 149 Y N 0.305 120.651 120.300 0.076 0.000 3.032 149 Y HA 0.197 4.765 4.550 0.030 0.000 0.232 149 Y C -0.310 175.645 175.900 0.092 0.000 1.099 149 Y CA 0.096 58.232 58.100 0.061 0.000 1.328 149 Y CB 0.174 38.599 38.460 -0.059 0.000 1.432 149 Y HN 0.664 nan 8.280 nan 0.000 0.433 150 Y N 3.050 123.419 120.300 0.115 0.000 2.327 150 Y HA 0.388 4.956 4.550 0.030 0.000 0.336 150 Y C -0.637 175.265 175.900 0.003 0.000 1.035 150 Y CA -1.374 56.769 58.100 0.070 0.000 1.165 150 Y CB 0.627 39.219 38.460 0.220 0.000 1.181 150 Y HN 0.103 nan 8.280 nan 0.000 0.494 151 D N 5.154 125.235 120.400 -0.531 0.000 2.428 151 D HA 0.249 4.907 4.640 0.030 0.000 0.221 151 D C 0.509 176.209 176.300 -0.999 0.000 1.123 151 D CA 0.101 53.767 54.000 -0.557 0.000 0.869 151 D CB 1.103 41.695 40.800 -0.347 0.000 1.032 151 D HN 0.765 nan 8.370 nan 0.000 0.506 152 A N 4.298 126.594 122.820 -0.873 0.000 2.216 152 A HA -0.113 4.225 4.320 0.030 0.000 0.214 152 A C 1.634 178.787 177.584 -0.717 0.000 1.160 152 A CA 0.789 52.348 52.037 -0.796 0.000 0.725 152 A CB -0.084 18.745 19.000 -0.284 0.000 0.784 152 A HN 0.605 nan 8.150 nan 0.000 0.472 153 E N -0.175 119.667 120.200 -0.597 0.000 2.132 153 E HA -0.040 4.327 4.350 0.030 0.000 0.193 153 E C 0.923 177.208 176.600 -0.525 0.000 0.951 153 E CA 1.073 57.188 56.400 -0.475 0.000 0.843 153 E CB -0.695 28.846 29.700 -0.264 0.000 0.807 153 E HN 0.678 nan 8.360 nan 0.000 0.467 154 N N 0.280 118.713 118.700 -0.446 0.000 2.353 154 N HA -0.012 4.746 4.740 0.030 0.000 0.185 154 N C -0.560 174.808 175.510 -0.237 0.000 1.098 154 N CA 0.070 52.963 53.050 -0.261 0.000 0.872 154 N CB 0.061 38.456 38.487 -0.153 0.000 0.970 154 N HN 0.184 nan 8.380 nan 0.000 0.467 155 H N -0.479 118.367 119.070 -0.372 0.000 2.713 155 H HA -0.145 4.429 4.556 0.030 0.000 0.311 155 H C -0.154 175.118 175.328 -0.094 0.000 1.175 155 H CA 1.250 57.088 56.048 -0.349 0.000 1.143 155 H CB -2.388 26.903 29.762 -0.785 0.000 1.434 155 H HN 0.390 nan 8.280 nan 0.000 0.418 156 T N -2.856 111.640 114.554 -0.097 0.000 2.742 156 T HA 0.544 4.912 4.350 0.030 0.000 0.282 156 T C 0.159 174.801 174.700 -0.096 0.000 1.025 156 T CA -1.278 60.804 62.100 -0.029 0.000 1.020 156 T CB 2.377 71.219 68.868 -0.043 0.000 1.317 156 T HN 0.088 nan 8.240 nan 0.000 0.538 157 L N 2.193 123.336 121.223 -0.133 0.000 2.369 157 L HA 0.367 4.725 4.340 0.030 0.000 0.279 157 L C -0.029 176.748 176.870 -0.156 0.000 1.108 157 L CA -0.029 54.650 54.840 -0.269 0.000 0.852 157 L CB -0.109 41.760 42.059 -0.317 0.000 1.169 157 L HN 0.717 nan 8.230 nan 0.000 0.452 158 D N 4.214 124.518 120.400 -0.161 0.000 2.498 158 D HA -0.084 4.574 4.640 0.030 0.000 0.229 158 D C 0.979 177.270 176.300 -0.015 0.000 1.188 158 D CA 0.145 54.100 54.000 -0.075 0.000 1.028 158 D CB -0.106 40.646 40.800 -0.079 0.000 1.087 158 D HN 0.577 nan 8.370 nan 0.000 0.510 159 F N 2.036 121.913 119.950 -0.122 0.000 2.134 159 F HA -0.167 4.377 4.527 0.029 0.000 0.299 159 F C 1.712 177.491 175.800 -0.034 0.000 1.097 159 F CA 1.196 59.143 58.000 -0.087 0.000 1.264 159 F CB 0.299 39.248 39.000 -0.085 0.000 1.001 159 F HN 0.220 nan 8.300 nan 0.000 0.479 160 D N 0.152 120.562 120.400 0.017 0.000 2.117 160 D HA -0.163 4.494 4.640 0.030 0.000 0.197 160 D C 2.358 178.609 176.300 -0.082 0.000 0.987 160 D CA 1.517 55.490 54.000 -0.046 0.000 0.829 160 D CB -0.627 40.176 40.800 0.005 0.000 0.961 160 D HN 0.349 nan 8.370 nan 0.000 0.460 161 A N 0.738 123.526 122.820 -0.052 0.000 1.969 161 A HA -0.079 4.259 4.320 0.030 0.000 0.218 161 A C 2.256 179.826 177.584 -0.024 0.000 1.169 161 A CA 0.695 52.716 52.037 -0.027 0.000 0.635 161 A CB -0.691 18.305 19.000 -0.005 0.000 0.810 161 A HN 0.275 nan 8.150 nan 0.000 0.445 162 L N -0.268 120.919 121.223 -0.060 0.000 1.970 162 L HA -0.179 4.178 4.340 0.030 0.000 0.212 162 L C 2.264 179.046 176.870 -0.147 0.000 1.071 162 L CA 1.605 56.424 54.840 -0.034 0.000 0.751 162 L CB -0.263 41.742 42.059 -0.088 0.000 0.889 162 L HN 0.292 nan 8.230 nan 0.000 0.432 163 I N 0.443 120.846 120.570 -0.279 0.000 2.208 163 I HA -0.317 3.871 4.170 0.030 0.000 0.245 163 I C 2.299 178.353 176.117 -0.105 0.000 1.097 163 I CA 1.846 63.016 61.300 -0.217 0.000 1.363 163 I CB -1.759 36.069 38.000 -0.286 0.000 1.051 163 I HN 0.502 nan 8.210 nan 0.000 0.413 164 N N 1.118 119.766 118.700 -0.087 0.000 2.084 164 N HA -0.187 4.571 4.740 0.030 0.000 0.190 164 N C 2.028 177.513 175.510 -0.042 0.000 1.030 164 N CA 2.090 55.113 53.050 -0.045 0.000 0.849 164 N CB -0.029 38.442 38.487 -0.027 0.000 1.012 164 N HN 0.365 nan 8.380 nan 0.000 0.423 165 S N 0.059 115.740 115.700 -0.032 0.000 2.382 165 S HA -0.082 4.406 4.470 0.030 0.000 0.228 165 S C 1.970 176.455 174.600 -0.192 0.000 1.027 165 S CA 0.803 58.995 58.200 -0.014 0.000 0.991 165 S CB -0.711 62.552 63.200 0.105 0.000 0.823 165 S HN 0.354 nan 8.310 nan 0.000 0.469 166 L N 2.919 123.971 121.223 -0.285 0.000 2.465 166 L HA 0.007 4.365 4.340 0.030 0.000 0.224 166 L C 2.415 179.113 176.870 -0.286 0.000 1.145 166 L CA 0.914 55.414 54.840 -0.567 0.000 0.834 166 L CB -0.839 40.836 42.059 -0.640 0.000 0.944 166 L HN 0.641 nan 8.230 nan 0.000 0.451 167 N N -0.831 117.810 118.700 -0.099 0.000 2.520 167 N HA -0.175 4.583 4.740 0.030 0.000 0.185 167 N C 1.091 176.574 175.510 -0.044 0.000 1.068 167 N CA 0.419 53.469 53.050 -0.000 0.000 0.911 167 N CB 0.017 38.510 38.487 0.010 0.000 0.961 167 N HN 0.317 nan 8.380 nan 0.000 0.446 168 E N 0.911 121.020 120.200 -0.151 0.000 2.435 168 E HA 0.107 4.474 4.350 0.030 0.000 0.195 168 E C 0.475 177.014 176.600 -0.101 0.000 1.029 168 E CA 0.008 56.371 56.400 -0.061 0.000 0.865 168 E CB 0.094 29.841 29.700 0.079 0.000 0.833 168 E HN 0.458 nan 8.360 nan 0.000 0.510 169 A N 1.641 124.156 122.820 -0.508 0.000 2.450 169 A HA 0.154 4.492 4.320 0.030 0.000 0.255 169 A C 0.248 177.881 177.584 0.081 0.000 1.096 169 A CA -0.142 51.612 52.037 -0.471 0.000 0.778 169 A CB 0.238 18.421 19.000 -1.361 0.000 1.031 169 A HN 0.012 nan 8.150 nan 0.000 0.494 170 Q N 0.911 120.832 119.800 0.201 0.000 2.221 170 Q HA 0.548 4.905 4.340 0.030 0.000 0.242 170 Q C 0.311 176.475 176.000 0.274 0.000 0.940 170 Q CA -0.482 55.450 55.803 0.213 0.000 0.896 170 Q CB 1.305 30.148 28.738 0.175 0.000 1.226 170 Q HN 0.908 nan 8.270 nan 0.000 0.463 171 A N 0.652 123.595 122.820 0.206 0.000 2.546 171 A HA 0.378 4.716 4.320 0.030 0.000 0.243 171 A C 1.132 178.829 177.584 0.189 0.000 1.063 171 A CA 0.872 53.023 52.037 0.190 0.000 0.757 171 A CB -0.848 18.211 19.000 0.098 0.000 0.991 171 A HN 1.001 nan 8.150 nan 0.000 0.503 172 G N 2.151 111.082 108.800 0.218 0.000 2.175 172 G HA2 -0.177 3.801 3.960 0.030 0.000 0.244 172 G HA3 -0.177 3.801 3.960 0.030 0.000 0.244 172 G C -0.087 174.920 174.900 0.178 0.000 0.982 172 G CA 0.278 45.483 45.100 0.174 0.000 0.641 172 G HN 0.815 nan 8.290 nan 0.000 0.527 173 D N -0.013 120.523 120.400 0.226 0.000 2.344 173 D HA 0.516 5.174 4.640 0.030 0.000 0.244 173 D C 0.656 177.057 176.300 0.169 0.000 1.134 173 D CA -0.150 53.972 54.000 0.203 0.000 0.930 173 D CB 1.739 42.720 40.800 0.301 0.000 1.175 173 D HN 0.125 nan 8.370 nan 0.000 0.437 174 V N 1.461 121.435 119.914 0.100 0.000 2.481 174 V HA 0.298 4.436 4.120 0.030 0.000 0.286 174 V C 0.115 176.190 176.094 -0.032 0.000 1.042 174 V CA -0.604 61.717 62.300 0.036 0.000 0.928 174 V CB 1.778 33.563 31.823 -0.063 0.000 0.986 174 V HN 0.215 nan 8.190 nan 0.000 0.462 175 V N 5.815 125.659 119.914 -0.117 0.000 2.409 175 V HA 0.399 4.537 4.120 0.030 0.000 0.291 175 V C -0.332 175.444 176.094 -0.530 0.000 1.020 175 V CA -0.624 61.446 62.300 -0.382 0.000 0.848 175 V CB 1.607 33.013 31.823 -0.696 0.000 0.990 175 V HN 0.685 nan 8.190 nan 0.000 0.430 176 L N 6.002 126.943 121.223 -0.469 0.000 2.290 176 L HA 0.631 4.989 4.340 0.030 0.000 0.284 176 L C -1.097 175.440 176.870 -0.555 0.000 1.078 176 L CA 0.583 55.181 54.840 -0.404 0.000 0.815 176 L CB 0.364 42.263 42.059 -0.268 0.000 1.162 176 L HN 0.443 nan 8.230 nan 0.000 0.435 177 F N 3.461 123.254 119.950 -0.263 0.000 2.482 177 F HA 0.429 4.974 4.527 0.029 0.000 0.331 177 F C 0.285 176.017 175.800 -0.115 0.000 1.115 177 F CA -0.573 57.283 58.000 -0.240 0.000 0.955 177 F CB 1.133 39.608 39.000 -0.875 0.000 1.136 177 F HN 0.435 nan 8.300 nan 0.000 0.452 178 H N 2.037 121.206 119.070 0.165 0.000 2.742 178 H HA 0.121 4.695 4.556 0.030 0.000 0.302 178 H C 1.070 176.489 175.328 0.151 0.000 1.069 178 H CA 0.127 56.246 56.048 0.119 0.000 1.446 178 H CB 1.441 31.301 29.762 0.163 0.000 1.462 178 H HN 0.991 nan 8.280 nan 0.000 0.499 179 G N 3.071 111.734 108.800 -0.230 0.000 2.440 179 G HA2 -0.174 3.804 3.960 0.030 0.000 0.218 179 G HA3 -0.174 3.804 3.960 0.030 0.000 0.218 179 G C 0.587 175.410 174.900 -0.129 0.000 1.154 179 G CA 1.144 45.766 45.100 -0.797 0.000 0.767 179 G HN 0.771 nan 8.290 nan 0.000 0.552 180 C N -5.111 114.217 119.300 0.047 0.000 3.306 180 C HA 0.511 4.988 4.460 0.030 0.000 0.335 180 C C 0.446 175.623 174.990 0.312 0.000 1.382 180 C CA -0.927 58.270 59.018 0.298 0.000 1.254 180 C CB 0.709 28.634 27.740 0.308 0.000 1.555 180 C HN 0.902 nan 8.230 nan 0.000 0.463 181 C N 1.531 121.003 119.300 0.287 0.000 3.727 181 C HA -0.144 4.334 4.460 0.030 0.000 0.293 181 C C 0.497 175.611 174.990 0.207 0.000 1.339 181 C CA 1.219 60.352 59.018 0.191 0.000 2.150 181 C CB -3.533 24.253 27.740 0.077 0.000 1.383 181 C HN 1.476 nan 8.230 nan 0.000 0.614 182 H N 1.434 120.609 119.070 0.176 0.000 3.173 182 H HA 0.220 4.794 4.556 0.030 0.000 0.311 182 H C 0.442 175.800 175.328 0.049 0.000 0.972 182 H CA 1.629 57.724 56.048 0.078 0.000 1.384 182 H CB 0.477 30.211 29.762 -0.048 0.000 1.349 182 H HN 0.631 nan 8.280 nan 0.000 0.582 183 N N 5.892 124.391 118.700 -0.335 0.000 2.417 183 N HA 0.212 4.969 4.740 0.030 0.000 0.274 183 N C -2.347 172.902 175.510 -0.435 0.000 0.987 183 N CA -2.473 50.448 53.050 -0.214 0.000 0.912 183 N CB 1.780 40.255 38.487 -0.020 0.000 1.177 183 N HN 0.429 nan 8.380 nan 0.000 0.490 184 P HA 0.114 nan 4.420 nan 0.000 0.267 184 P C 0.654 177.708 177.300 -0.409 0.000 1.289 184 P CA 0.360 63.210 63.100 -0.417 0.000 0.866 184 P CB 0.281 31.663 31.700 -0.531 0.000 1.309 185 T N -4.942 109.480 114.554 -0.221 0.000 3.054 185 T HA 0.229 4.596 4.350 0.030 0.000 0.259 185 T C 1.705 176.442 174.700 0.062 0.000 1.092 185 T CA 1.001 62.969 62.100 -0.218 0.000 1.121 185 T CB -1.141 67.670 68.868 -0.095 0.000 0.912 185 T HN 0.149 nan 8.240 nan 0.000 0.489 186 G N 1.490 110.382 108.800 0.154 0.000 2.175 186 G HA2 -0.237 3.740 3.960 0.030 0.000 0.265 186 G HA3 -0.237 3.740 3.960 0.030 0.000 0.265 186 G C 0.041 175.066 174.900 0.208 0.000 0.979 186 G CA 0.372 45.576 45.100 0.174 0.000 0.663 186 G HN 0.677 nan 8.290 nan 0.000 0.533 187 I N 1.790 122.500 120.570 0.234 0.000 2.304 187 I HA 0.348 4.536 4.170 0.030 0.000 0.291 187 I C -0.603 175.645 176.117 0.218 0.000 1.018 187 I CA -0.615 60.802 61.300 0.194 0.000 1.260 187 I CB 0.978 39.071 38.000 0.155 0.000 1.390 187 I HN -0.053 nan 8.210 nan 0.000 0.475 188 D N 7.854 128.357 120.400 0.171 0.000 2.252 188 D HA 0.417 5.074 4.640 0.030 0.000 0.245 188 D C -2.351 173.935 176.300 -0.023 0.000 1.009 188 D CA -1.507 52.598 54.000 0.176 0.000 0.870 188 D CB 1.387 42.361 40.800 0.290 0.000 1.251 188 D HN 0.146 nan 8.370 nan 0.000 0.460 189 P HA 0.057 nan 4.420 nan 0.000 0.267 189 P C 0.180 177.306 177.300 -0.289 0.000 1.200 189 P CA -0.105 62.685 63.100 -0.515 0.000 0.772 189 P CB 0.266 31.187 31.700 -1.298 0.000 0.855 190 T N 0.036 114.473 114.554 -0.195 0.000 2.748 190 T HA 0.022 4.390 4.350 0.030 0.000 0.304 190 T C 1.142 175.905 174.700 0.106 0.000 1.041 190 T CA -0.549 61.537 62.100 -0.023 0.000 1.033 190 T CB 0.214 69.043 68.868 -0.065 0.000 0.995 190 T HN 0.180 nan 8.240 nan 0.000 0.536 191 L N 0.721 122.081 121.223 0.229 0.000 2.042 191 L HA -0.034 4.324 4.340 0.030 0.000 0.210 191 L C 2.588 179.591 176.870 0.223 0.000 1.076 191 L CA 1.870 56.904 54.840 0.323 0.000 0.749 191 L CB -1.164 41.023 42.059 0.213 0.000 0.893 191 L HN 0.877 nan 8.230 nan 0.000 0.432 192 E N -1.122 119.130 120.200 0.087 0.000 2.110 192 E HA -0.251 4.117 4.350 0.030 0.000 0.193 192 E C 2.160 178.753 176.600 -0.013 0.000 0.988 192 E CA 1.318 57.737 56.400 0.032 0.000 0.804 192 E CB -0.114 29.575 29.700 -0.019 0.000 0.745 192 E HN 0.657 nan 8.360 nan 0.000 0.458 193 Q N -0.396 119.316 119.800 -0.147 0.000 2.079 193 Q HA -0.165 4.193 4.340 0.030 0.000 0.200 193 Q C 1.828 177.865 176.000 0.061 0.000 0.974 193 Q CA 1.286 56.888 55.803 -0.335 0.000 0.840 193 Q CB -0.181 28.115 28.738 -0.736 0.000 0.898 193 Q HN 0.415 nan 8.270 nan 0.000 0.430 194 W N 1.291 122.677 121.300 0.143 0.000 2.321 194 W HA -0.247 4.431 4.660 0.030 0.000 0.306 194 W C 2.373 179.021 176.519 0.215 0.000 1.217 194 W CA 0.937 58.443 57.345 0.268 0.000 1.257 194 W CB -0.015 29.606 29.460 0.269 0.000 1.145 194 W HN 0.251 nan 8.180 nan 0.000 0.509 195 Q N -0.777 119.235 119.800 0.355 0.000 2.084 195 Q HA -0.166 4.192 4.340 0.030 0.000 0.202 195 Q C 2.075 178.140 176.000 0.108 0.000 0.978 195 Q CA 2.109 58.017 55.803 0.174 0.000 0.844 195 Q CB -0.607 28.202 28.738 0.119 0.000 0.898 195 Q HN 0.188 nan 8.270 nan 0.000 0.426 196 T N 1.324 115.969 114.554 0.152 0.000 2.708 196 T HA -0.120 4.248 4.350 0.030 0.000 0.266 196 T C 1.811 176.623 174.700 0.187 0.000 1.037 196 T CA 0.962 63.164 62.100 0.169 0.000 1.146 196 T CB -0.196 68.831 68.868 0.264 0.000 0.865 196 T HN 0.178 nan 8.240 nan 0.000 0.435 197 L N 0.634 122.040 121.223 0.305 0.000 2.093 197 L HA -0.054 4.303 4.340 0.030 0.000 0.208 197 L C 3.020 179.892 176.870 0.003 0.000 1.085 197 L CA 1.062 56.096 54.840 0.324 0.000 0.755 197 L CB -0.653 41.736 42.059 0.551 0.000 0.904 197 L HN 0.238 nan 8.230 nan 0.000 0.435 198 A N -0.271 122.330 122.820 -0.365 0.000 1.902 198 A HA -0.280 4.057 4.320 0.030 0.000 0.217 198 A C 2.221 179.568 177.584 -0.395 0.000 1.181 198 A CA 1.902 53.373 52.037 -0.943 0.000 0.623 198 A CB -0.494 18.094 19.000 -0.687 0.000 0.818 198 A HN 0.397 nan 8.150 nan 0.000 0.443 199 Q N -0.636 119.033 119.800 -0.217 0.000 2.046 199 Q HA -0.113 4.245 4.340 0.030 0.000 0.200 199 Q C 1.867 177.746 176.000 -0.202 0.000 0.975 199 Q CA 1.734 57.429 55.803 -0.180 0.000 0.836 199 Q CB -0.507 28.169 28.738 -0.102 0.000 0.896 199 Q HN 0.491 nan 8.270 nan 0.000 0.428 200 L N -0.077 121.046 121.223 -0.167 0.000 2.012 200 L HA -0.149 4.209 4.340 0.030 0.000 0.210 200 L C 2.131 178.671 176.870 -0.550 0.000 1.073 200 L CA 2.214 56.889 54.840 -0.275 0.000 0.748 200 L CB -0.883 41.087 42.059 -0.149 0.000 0.891 200 L HN 0.189 nan 8.230 nan 0.000 0.431 201 S N -1.157 114.336 115.700 -0.346 0.000 2.370 201 S HA -0.185 4.303 4.470 0.030 0.000 0.226 201 S C 1.979 176.463 174.600 -0.195 0.000 1.033 201 S CA 1.451 59.524 58.200 -0.212 0.000 1.011 201 S CB -0.554 62.995 63.200 0.581 0.000 0.852 201 S HN 0.353 nan 8.310 nan 0.000 0.457 202 V N 1.935 121.693 119.914 -0.259 0.000 2.295 202 V HA -0.203 3.935 4.120 0.030 0.000 0.246 202 V C 2.320 178.252 176.094 -0.270 0.000 1.049 202 V CA 1.796 63.895 62.300 -0.334 0.000 1.024 202 V CB -0.692 30.878 31.823 -0.421 0.000 0.648 202 V HN 0.508 nan 8.190 nan 0.000 0.447 203 E N -0.295 119.723 120.200 -0.302 0.000 2.150 203 E HA -0.159 4.209 4.350 0.030 0.000 0.193 203 E C 2.022 178.440 176.600 -0.303 0.000 0.985 203 E CA 0.736 56.980 56.400 -0.260 0.000 0.814 203 E CB -0.057 29.504 29.700 -0.232 0.000 0.752 203 E HN 0.414 nan 8.360 nan 0.000 0.466 204 K N -0.499 119.585 120.400 -0.525 0.000 2.426 204 K HA 0.068 4.405 4.320 0.030 0.000 0.193 204 K C 0.984 177.351 176.600 -0.389 0.000 1.028 204 K CA 0.710 56.640 56.287 -0.593 0.000 1.047 204 K CB 0.828 32.616 32.500 -1.187 0.000 0.821 204 K HN 0.252 nan 8.250 nan 0.000 0.513 205 G N 1.814 110.456 108.800 -0.264 0.000 2.198 205 G HA2 -0.176 3.801 3.960 0.030 0.000 0.257 205 G HA3 -0.176 3.801 3.960 0.030 0.000 0.257 205 G C -0.449 174.568 174.900 0.195 0.000 1.042 205 G CA -0.181 44.914 45.100 -0.009 0.000 0.791 205 G HN 0.086 nan 8.290 nan 0.000 0.502 206 W N -0.947 120.446 121.300 0.155 0.000 2.251 206 W HA 0.662 5.340 4.660 0.029 0.000 0.329 206 W C 0.336 176.994 176.519 0.232 0.000 1.234 206 W CA -1.746 55.701 57.345 0.170 0.000 1.228 206 W CB 0.589 30.155 29.460 0.177 0.000 1.135 206 W HN 0.204 nan 8.180 nan 0.000 0.576 207 L N 5.821 127.294 121.223 0.416 0.000 2.255 207 L HA 0.442 4.800 4.340 0.030 0.000 0.289 207 L C -2.335 174.723 176.870 0.313 0.000 1.046 207 L CA -1.993 53.042 54.840 0.326 0.000 0.816 207 L CB 0.508 42.713 42.059 0.243 0.000 1.197 207 L HN 0.002 nan 8.230 nan 0.000 0.427 208 P HA 0.141 nan 4.420 nan 0.000 0.276 208 P C -1.294 176.185 177.300 0.298 0.000 1.235 208 P CA -0.239 63.092 63.100 0.385 0.000 0.772 208 P CB 0.743 32.713 31.700 0.451 0.000 0.871 209 L N 5.692 127.024 121.223 0.182 0.000 2.318 209 L HA 0.475 4.833 4.340 0.030 0.000 0.277 209 L C -1.361 175.582 176.870 0.123 0.000 1.008 209 L CA -0.596 54.351 54.840 0.178 0.000 0.846 209 L CB -0.248 41.862 42.059 0.086 0.000 1.220 209 L HN 0.225 nan 8.230 nan 0.000 0.423 210 F N 3.368 123.413 119.950 0.158 0.000 2.410 210 F HA 0.259 4.803 4.527 0.029 0.000 0.348 210 F C 0.770 176.640 175.800 0.117 0.000 1.106 210 F CA -0.101 57.983 58.000 0.140 0.000 1.163 210 F CB 0.951 40.056 39.000 0.175 0.000 1.129 210 F HN 0.431 nan 8.300 nan 0.000 0.516 211 D N 4.287 124.754 120.400 0.112 0.000 2.392 211 D HA 0.190 4.847 4.640 0.030 0.000 0.228 211 D C -1.274 175.004 176.300 -0.037 0.000 1.074 211 D CA -0.204 53.822 54.000 0.043 0.000 0.838 211 D CB 0.287 41.050 40.800 -0.061 0.000 1.067 211 D HN 0.304 nan 8.370 nan 0.000 0.511 212 F N 2.714 122.652 119.950 -0.019 0.000 2.453 212 F HA 0.405 4.949 4.527 0.029 0.000 0.358 212 F C 0.953 176.612 175.800 -0.236 0.000 1.129 212 F CA -0.523 57.439 58.000 -0.062 0.000 1.200 212 F CB 1.395 40.341 39.000 -0.090 0.000 1.431 212 F HN 0.545 nan 8.300 nan 0.000 0.503 213 A N 1.638 124.322 122.820 -0.227 0.000 2.267 213 A HA 0.133 4.471 4.320 0.030 0.000 0.213 213 A C 0.108 177.129 177.584 -0.938 0.000 1.192 213 A CA 0.517 52.156 52.037 -0.663 0.000 0.851 213 A CB -0.218 18.184 19.000 -0.996 0.000 0.881 213 A HN 0.634 nan 8.150 nan 0.000 0.494 214 Y N -0.403 119.843 120.300 -0.091 0.000 2.721 214 Y HA 0.291 4.859 4.550 0.030 0.000 0.251 214 Y C 0.515 176.395 175.900 -0.032 0.000 1.136 214 Y CA -0.912 57.065 58.100 -0.205 0.000 1.142 214 Y CB -0.179 38.217 38.460 -0.108 0.000 1.212 214 Y HN 0.346 nan 8.280 nan 0.000 0.565 215 Q N 1.004 120.890 119.800 0.144 0.000 2.247 215 Q HA 0.312 4.670 4.340 0.030 0.000 0.288 215 Q C 1.192 177.299 176.000 0.178 0.000 1.079 215 Q CA 1.641 57.570 55.803 0.209 0.000 0.932 215 Q CB 0.208 29.008 28.738 0.103 0.000 1.133 215 Q HN 0.808 nan 8.270 nan 0.000 0.377 216 G N 3.410 112.337 108.800 0.210 0.000 2.213 216 G HA2 -0.282 3.695 3.960 0.030 0.000 0.226 216 G HA3 -0.282 3.695 3.960 0.030 0.000 0.226 216 G C 0.353 175.442 174.900 0.315 0.000 0.992 216 G CA 0.081 45.293 45.100 0.187 0.000 0.632 216 G HN 0.699 nan 8.290 nan 0.000 0.511 217 F N 1.199 121.193 119.950 0.074 0.000 2.664 217 F HA 0.419 4.963 4.527 0.028 0.000 0.296 217 F C 2.626 178.449 175.800 0.039 0.000 1.125 217 F CA 0.746 58.771 58.000 0.042 0.000 1.444 217 F CB 0.274 39.326 39.000 0.087 0.000 1.114 217 F HN 0.381 nan 8.300 nan 0.000 0.576 218 A N 0.595 123.563 122.820 0.247 0.000 1.922 218 A HA 0.094 4.431 4.320 0.030 0.000 0.216 218 A C 1.981 179.630 177.584 0.108 0.000 1.370 218 A CA 0.680 52.818 52.037 0.167 0.000 0.627 218 A CB -0.147 18.975 19.000 0.204 0.000 1.060 218 A HN 0.191 nan 8.150 nan 0.000 0.487 219 R N -2.166 118.401 120.500 0.111 0.000 2.350 219 R HA 0.397 4.754 4.340 0.030 0.000 0.199 219 R C 0.467 176.794 176.300 0.044 0.000 0.876 219 R CA 0.631 56.773 56.100 0.070 0.000 1.062 219 R CB 1.162 31.511 30.300 0.082 0.000 1.263 219 R HN 0.630 nan 8.270 nan 0.000 0.641 220 G N -0.787 108.049 108.800 0.061 0.000 2.325 220 G HA2 0.116 4.094 3.960 0.030 0.000 0.297 220 G HA3 0.116 4.094 3.960 0.030 0.000 0.297 220 G C -0.062 174.865 174.900 0.045 0.000 1.448 220 G CA -0.895 44.220 45.100 0.024 0.000 0.838 220 G HN -0.038 nan 8.290 nan 0.000 0.579 221 L N 0.004 121.237 121.223 0.015 0.000 1.989 221 L HA -0.066 4.291 4.340 0.030 0.000 0.211 221 L C 2.823 179.708 176.870 0.025 0.000 1.071 221 L CA 1.538 56.399 54.840 0.035 0.000 0.749 221 L CB -0.253 41.828 42.059 0.036 0.000 0.890 221 L HN 0.558 nan 8.230 nan 0.000 0.431 222 E N 0.151 120.359 120.200 0.014 0.000 2.047 222 E HA -0.199 4.169 4.350 0.030 0.000 0.191 222 E C 2.121 178.737 176.600 0.028 0.000 0.987 222 E CA 1.130 57.534 56.400 0.007 0.000 0.799 222 E CB -0.194 29.509 29.700 0.006 0.000 0.752 222 E HN 0.465 nan 8.360 nan 0.000 0.449 223 E N 1.135 121.364 120.200 0.049 0.000 2.085 223 E HA -0.162 4.205 4.350 0.030 0.000 0.194 223 E C 1.645 178.316 176.600 0.118 0.000 0.994 223 E CA 1.301 57.748 56.400 0.078 0.000 0.801 223 E CB -0.186 29.561 29.700 0.079 0.000 0.743 223 E HN 0.186 nan 8.360 nan 0.000 0.453 224 D N -0.375 120.108 120.400 0.138 0.000 2.264 224 D HA -0.051 4.607 4.640 0.030 0.000 0.208 224 D C 1.253 177.716 176.300 0.272 0.000 0.966 224 D CA 1.162 55.298 54.000 0.227 0.000 0.864 224 D CB -0.099 40.856 40.800 0.258 0.000 0.933 224 D HN 0.223 nan 8.370 nan 0.000 0.499 225 A N 0.209 123.100 122.820 0.118 0.000 2.275 225 A HA 0.036 4.373 4.320 0.030 0.000 0.212 225 A C 1.761 179.323 177.584 -0.037 0.000 1.201 225 A CA 0.041 52.082 52.037 0.007 0.000 0.843 225 A CB -0.132 18.743 19.000 -0.208 0.000 0.873 225 A HN 0.076 nan 8.150 nan 0.000 0.492 226 E N 0.029 120.229 120.200 0.000 0.000 2.110 226 E HA -0.146 4.221 4.350 0.030 0.000 0.193 226 E C 2.096 178.611 176.600 -0.142 0.000 0.988 226 E CA 0.945 57.333 56.400 -0.021 0.000 0.804 226 E CB -0.215 29.521 29.700 0.059 0.000 0.745 226 E HN 0.613 nan 8.360 nan 0.000 0.458 227 G N 1.639 110.188 108.800 -0.418 0.000 2.433 227 G HA2 -0.270 3.708 3.960 0.030 0.000 0.216 227 G HA3 -0.270 3.708 3.960 0.030 0.000 0.216 227 G C 1.556 176.019 174.900 -0.728 0.000 1.186 227 G CA 0.730 45.133 45.100 -1.162 0.000 0.779 227 G HN 0.180 nan 8.290 nan 0.000 0.543 228 L N 0.755 121.550 121.223 -0.714 0.000 2.013 228 L HA -0.070 4.288 4.340 0.030 0.000 0.212 228 L C 2.836 179.503 176.870 -0.339 0.000 1.073 228 L CA 1.976 56.293 54.840 -0.872 0.000 0.753 228 L CB -0.560 41.190 42.059 -0.516 0.000 0.890 228 L HN 0.168 nan 8.230 nan 0.000 0.432 229 R N -0.676 119.727 120.500 -0.162 0.000 2.115 229 R HA -0.054 4.304 4.340 0.030 0.000 0.230 229 R C 2.266 178.581 176.300 0.025 0.000 1.111 229 R CA 1.058 57.148 56.100 -0.016 0.000 0.976 229 R CB -0.587 29.710 30.300 -0.004 0.000 0.870 229 R HN 0.564 nan 8.270 nan 0.000 0.445 230 A N 0.766 123.606 122.820 0.034 0.000 1.877 230 A HA -0.172 4.166 4.320 0.030 0.000 0.216 230 A C 1.851 179.525 177.584 0.150 0.000 1.186 230 A CA 1.242 53.339 52.037 0.101 0.000 0.620 230 A CB -0.587 18.510 19.000 0.162 0.000 0.822 230 A HN 0.191 nan 8.150 nan 0.000 0.443 231 F N 0.116 120.074 119.950 0.014 0.000 2.134 231 F HA -0.079 4.466 4.527 0.030 0.000 0.299 231 F C 2.789 178.687 175.800 0.165 0.000 1.097 231 F CA 1.082 59.171 58.000 0.149 0.000 1.264 231 F CB -0.524 38.525 39.000 0.081 0.000 1.001 231 F HN 0.253 nan 8.300 nan 0.000 0.479 232 A N -0.346 122.596 122.820 0.204 0.000 2.015 232 A HA -0.013 4.325 4.320 0.030 0.000 0.219 232 A C 2.324 179.938 177.584 0.050 0.000 1.163 232 A CA 1.442 53.538 52.037 0.098 0.000 0.646 232 A CB -1.186 17.820 19.000 0.010 0.000 0.806 232 A HN 0.295 nan 8.150 nan 0.000 0.448 233 A N -1.023 121.827 122.820 0.049 0.000 2.067 233 A HA 0.036 4.374 4.320 0.030 0.000 0.219 233 A C 2.095 179.679 177.584 0.000 0.000 1.158 233 A CA 1.552 53.595 52.037 0.010 0.000 0.661 233 A CB -0.352 18.652 19.000 0.008 0.000 0.801 233 A HN 0.517 nan 8.150 nan 0.000 0.452 234 M N -1.614 117.999 119.600 0.023 0.000 2.491 234 M HA 0.161 4.659 4.480 0.030 0.000 0.259 234 M C -0.045 176.167 176.300 -0.147 0.000 1.163 234 M CA 0.308 55.557 55.300 -0.084 0.000 1.109 234 M CB 0.160 32.661 32.600 -0.166 0.000 1.353 234 M HN 0.307 nan 8.290 nan 0.000 0.500 235 H N 0.644 119.722 119.070 0.014 0.000 2.472 235 H HA 0.273 4.847 4.556 0.030 0.000 0.338 235 H C 0.273 175.624 175.328 0.037 0.000 1.133 235 H CA -0.163 55.918 56.048 0.055 0.000 1.216 235 H CB 1.949 31.803 29.762 0.154 0.000 1.497 235 H HN 0.046 nan 8.280 nan 0.000 0.500 236 K N 1.335 121.821 120.400 0.142 0.000 2.103 236 K HA -0.019 4.319 4.320 0.030 0.000 0.204 236 K C -0.043 176.633 176.600 0.127 0.000 1.052 236 K CA 1.071 57.416 56.287 0.097 0.000 0.945 236 K CB 0.375 32.917 32.500 0.069 0.000 0.722 236 K HN 0.601 nan 8.250 nan 0.000 0.443 237 E N 0.420 120.741 120.200 0.202 0.000 2.266 237 E HA 0.429 4.797 4.350 0.030 0.000 0.268 237 E C -1.243 175.491 176.600 0.224 0.000 0.879 237 E CA -0.716 55.800 56.400 0.194 0.000 0.762 237 E CB 1.899 31.718 29.700 0.199 0.000 1.199 237 E HN -0.030 nan 8.360 nan 0.000 0.422 238 L N -1.064 120.278 121.223 0.198 0.000 2.940 238 L HA 0.648 5.006 4.340 0.030 0.000 0.270 238 L C -1.643 175.365 176.870 0.230 0.000 1.030 238 L CA -0.817 54.159 54.840 0.226 0.000 0.928 238 L CB 1.008 43.205 42.059 0.231 0.000 1.506 238 L HN 0.514 nan 8.230 nan 0.000 0.405 239 I N 0.740 121.468 120.570 0.265 0.000 2.608 239 I HA 0.737 4.925 4.170 0.030 0.000 0.295 239 I C -1.070 175.216 176.117 0.281 0.000 1.049 239 I CA -1.140 60.307 61.300 0.246 0.000 1.063 239 I CB 2.327 40.472 38.000 0.242 0.000 1.248 239 I HN 0.410 nan 8.210 nan 0.000 0.424 240 V N 4.388 124.442 119.914 0.233 0.000 2.444 240 V HA 0.634 4.772 4.120 0.030 0.000 0.294 240 V C 0.054 176.247 176.094 0.164 0.000 1.022 240 V CA -0.639 61.798 62.300 0.228 0.000 0.850 240 V CB 1.591 33.481 31.823 0.112 0.000 0.992 240 V HN 0.812 nan 8.190 nan 0.000 0.426 241 A N 3.971 126.900 122.820 0.183 0.000 2.253 241 A HA 0.792 5.130 4.320 0.030 0.000 0.316 241 A C 0.299 177.923 177.584 0.066 0.000 1.327 241 A CA -0.310 51.799 52.037 0.119 0.000 0.917 241 A CB 0.530 19.615 19.000 0.141 0.000 1.162 241 A HN 1.005 nan 8.150 nan 0.000 0.535 242 S N 1.463 117.145 115.700 -0.030 0.000 2.607 242 S HA 0.854 5.341 4.470 0.030 0.000 0.303 242 S C -0.180 174.259 174.600 -0.268 0.000 1.086 242 S CA -0.552 57.555 58.200 -0.155 0.000 0.995 242 S CB 1.790 64.813 63.200 -0.294 0.000 1.084 242 S HN 1.110 nan 8.310 nan 0.000 0.507 243 S N -0.060 115.401 115.700 -0.398 0.000 2.541 243 S HA 0.592 5.080 4.470 0.030 0.000 0.280 243 S C -1.439 172.865 174.600 -0.493 0.000 1.112 243 S CA -0.601 57.373 58.200 -0.377 0.000 0.925 243 S CB 0.770 63.774 63.200 -0.327 0.000 1.067 243 S HN 0.683 nan 8.310 nan 0.000 0.479 244 Y N 2.303 122.544 120.300 -0.098 0.000 2.555 244 Y HA 0.269 4.839 4.550 0.033 0.000 0.259 244 Y C 2.272 178.112 175.900 -0.101 0.000 1.179 244 Y CA 0.161 58.233 58.100 -0.046 0.000 1.230 244 Y CB 0.140 38.527 38.460 -0.122 0.000 1.146 244 Y HN 0.696 nan 8.280 nan 0.000 0.526 245 S N 0.571 116.208 115.700 -0.106 0.000 2.348 245 S HA -0.210 4.277 4.470 0.030 0.000 0.221 245 S C 2.042 176.286 174.600 -0.593 0.000 1.033 245 S CA 1.870 59.907 58.200 -0.273 0.000 1.010 245 S CB 0.142 63.247 63.200 -0.159 0.000 0.891 245 S HN 0.296 nan 8.310 nan 0.000 0.442 246 K N 2.069 122.225 120.400 -0.407 0.000 2.021 246 K HA 0.103 4.441 4.320 0.030 0.000 0.205 246 K C 1.899 178.381 176.600 -0.196 0.000 1.047 246 K CA 1.432 57.529 56.287 -0.316 0.000 0.943 246 K CB -0.446 31.870 32.500 -0.306 0.000 0.725 246 K HN 0.668 nan 8.250 nan 0.000 0.439 247 N N -0.353 118.265 118.700 -0.137 0.000 2.494 247 N HA -0.088 4.670 4.740 0.030 0.000 0.182 247 N C 0.630 176.312 175.510 0.288 0.000 1.076 247 N CA 0.953 54.069 53.050 0.109 0.000 0.908 247 N CB -0.206 38.379 38.487 0.164 0.000 0.967 247 N HN 0.106 nan 8.380 nan 0.000 0.449 248 F N -0.462 119.588 119.950 0.167 0.000 2.682 248 F HA 0.433 4.974 4.527 0.025 0.000 0.308 248 F C 1.532 177.347 175.800 0.024 0.000 1.093 248 F CA -0.147 57.936 58.000 0.139 0.000 1.244 248 F CB 0.304 39.263 39.000 -0.067 0.000 1.052 248 F HN 0.139 nan 8.300 nan 0.000 0.573 249 G N 1.491 110.304 108.800 0.022 0.000 2.341 249 G HA2 -0.310 3.667 3.960 0.030 0.000 0.292 249 G HA3 -0.310 3.667 3.960 0.030 0.000 0.292 249 G C 0.552 175.396 174.900 -0.094 0.000 1.021 249 G CA 0.382 45.431 45.100 -0.084 0.000 0.905 249 G HN 0.445 nan 8.290 nan 0.000 0.508 250 L N -0.625 120.474 121.223 -0.206 0.000 2.928 250 L HA 0.269 4.626 4.340 0.030 0.000 0.246 250 L C 2.163 179.014 176.870 -0.031 0.000 1.239 250 L CA -0.760 54.056 54.840 -0.040 0.000 1.035 250 L CB -0.258 41.794 42.059 -0.012 0.000 1.360 250 L HN 0.342 nan 8.230 nan 0.000 0.529 251 Y N 0.924 121.281 120.300 0.095 0.000 2.003 251 Y HA -0.428 4.138 4.550 0.027 0.000 0.261 251 Y C 2.486 178.413 175.900 0.045 0.000 1.211 251 Y CA 2.161 60.300 58.100 0.065 0.000 1.098 251 Y CB -0.844 37.663 38.460 0.078 0.000 0.925 251 Y HN 0.541 nan 8.280 nan 0.000 0.498 252 N N -0.269 118.575 118.700 0.241 0.000 2.521 252 N HA -0.102 4.656 4.740 0.030 0.000 0.188 252 N C 0.784 176.341 175.510 0.079 0.000 1.146 252 N CA 1.054 54.184 53.050 0.135 0.000 0.893 252 N CB -0.362 38.194 38.487 0.115 0.000 0.975 252 N HN 0.421 nan 8.380 nan 0.000 0.451 253 E N 0.511 120.754 120.200 0.072 0.000 2.474 253 E HA 0.058 4.426 4.350 0.030 0.000 0.194 253 E C -0.254 176.340 176.600 -0.010 0.000 1.041 253 E CA -0.038 56.387 56.400 0.042 0.000 0.874 253 E CB 0.111 29.851 29.700 0.067 0.000 0.914 253 E HN 0.170 nan 8.360 nan 0.000 0.498 254 R N -0.229 120.266 120.500 -0.009 0.000 2.983 254 R HA -0.107 4.251 4.340 0.030 0.000 0.272 254 R C -0.896 175.361 176.300 -0.073 0.000 0.926 254 R CA 0.183 56.258 56.100 -0.042 0.000 0.667 254 R CB -3.050 27.208 30.300 -0.071 0.000 1.540 254 R HN -0.076 nan 8.270 nan 0.000 0.467 255 V N 0.650 120.545 119.914 -0.033 0.000 2.349 255 V HA 0.857 4.995 4.120 0.030 0.000 0.284 255 V C 1.039 177.228 176.094 0.159 0.000 1.014 255 V CA 0.026 62.330 62.300 0.006 0.000 0.826 255 V CB 2.023 33.840 31.823 -0.010 0.000 1.009 255 V HN 0.727 nan 8.190 nan 0.000 0.431 256 G N 2.824 111.728 108.800 0.174 0.000 2.788 256 G HA2 0.930 4.908 3.960 0.030 0.000 0.293 256 G HA3 0.930 4.908 3.960 0.030 0.000 0.293 256 G C -1.419 173.661 174.900 0.300 0.000 1.392 256 G CA -0.233 44.967 45.100 0.167 0.000 0.810 256 G HN 1.116 nan 8.290 nan 0.000 0.508 257 A N -1.578 121.341 122.820 0.165 0.000 2.547 257 A HA 0.607 4.944 4.320 0.030 0.000 0.297 257 A C -1.183 176.473 177.584 0.119 0.000 1.056 257 A CA -0.381 51.781 52.037 0.208 0.000 0.688 257 A CB 1.385 20.494 19.000 0.182 0.000 1.282 257 A HN 1.659 nan 8.150 nan 0.000 0.400 258 C N 1.974 121.369 119.300 0.158 0.000 2.281 258 C HA 0.798 5.275 4.460 0.030 0.000 0.323 258 C C 0.061 175.138 174.990 0.146 0.000 1.270 258 C CA 0.102 59.208 59.018 0.147 0.000 1.559 258 C CB -0.372 27.465 27.740 0.161 0.000 2.239 258 C HN 0.793 nan 8.230 nan 0.000 0.488 259 T N 6.766 121.385 114.554 0.108 0.000 2.770 259 T HA 0.459 4.826 4.350 0.030 0.000 0.283 259 T C -0.674 174.089 174.700 0.105 0.000 0.988 259 T CA -0.227 61.924 62.100 0.085 0.000 0.957 259 T CB 1.084 69.993 68.868 0.068 0.000 0.930 259 T HN 0.592 nan 8.240 nan 0.000 0.443 260 L N 5.488 126.738 121.223 0.046 0.000 2.295 260 L HA 0.717 5.075 4.340 0.030 0.000 0.285 260 L C -0.952 175.928 176.870 0.018 0.000 1.035 260 L CA -0.405 54.457 54.840 0.036 0.000 0.806 260 L CB 1.192 43.248 42.059 -0.005 0.000 1.214 260 L HN 0.415 nan 8.230 nan 0.000 0.426 261 V N 5.003 124.953 119.914 0.061 0.000 2.540 261 V HA 0.939 5.076 4.120 0.030 0.000 0.302 261 V C 0.057 176.183 176.094 0.053 0.000 1.035 261 V CA -0.153 62.157 62.300 0.016 0.000 0.873 261 V CB 1.076 32.893 31.823 -0.011 0.000 0.992 261 V HN 1.014 nan 8.190 nan 0.000 0.428 262 A N 3.162 125.998 122.820 0.027 0.000 2.483 262 A HA 0.916 5.253 4.320 0.030 0.000 0.286 262 A C 1.096 178.697 177.584 0.028 0.000 1.207 262 A CA 0.056 52.127 52.037 0.057 0.000 0.764 262 A CB 1.239 20.284 19.000 0.075 0.000 1.341 262 A HN 1.178 nan 8.150 nan 0.000 0.428 263 A N -0.502 122.342 122.820 0.040 0.000 1.978 263 A HA 0.220 4.558 4.320 0.030 0.000 0.220 263 A C 0.578 178.163 177.584 0.002 0.000 1.170 263 A CA 2.454 54.505 52.037 0.022 0.000 0.636 263 A CB -0.767 18.251 19.000 0.030 0.000 0.810 263 A HN 1.099 nan 8.150 nan 0.000 0.448 264 D N -5.117 115.286 120.400 0.005 0.000 2.677 264 D HA 0.395 5.053 4.640 0.030 0.000 0.298 264 D C 0.442 176.740 176.300 -0.004 0.000 1.250 264 D CA 0.067 54.064 54.000 -0.005 0.000 0.888 264 D CB 0.276 41.077 40.800 0.001 0.000 1.397 264 D HN -0.209 nan 8.370 nan 0.000 0.461 265 S N -0.784 114.910 115.700 -0.010 0.000 2.359 265 S HA -0.194 4.294 4.470 0.030 0.000 0.224 265 S C 1.429 176.035 174.600 0.010 0.000 1.035 265 S CA 1.425 59.619 58.200 -0.009 0.000 1.018 265 S CB -0.380 62.814 63.200 -0.011 0.000 0.876 265 S HN 0.600 nan 8.310 nan 0.000 0.448 266 E N 0.949 121.160 120.200 0.017 0.000 2.058 266 E HA -0.148 4.220 4.350 0.030 0.000 0.194 266 E C 2.012 178.639 176.600 0.044 0.000 0.997 266 E CA 1.601 58.018 56.400 0.029 0.000 0.801 266 E CB -0.466 29.250 29.700 0.026 0.000 0.746 266 E HN 0.464 nan 8.360 nan 0.000 0.450 267 T N 0.843 115.424 114.554 0.044 0.000 2.737 267 T HA -0.104 4.263 4.350 0.030 0.000 0.265 267 T C 1.954 176.704 174.700 0.083 0.000 1.038 267 T CA 1.243 63.382 62.100 0.064 0.000 1.144 267 T CB -0.447 68.457 68.868 0.061 0.000 0.866 267 T HN 0.051 nan 8.240 nan 0.000 0.434 268 V N 1.942 121.891 119.914 0.059 0.000 2.407 268 V HA -0.184 3.954 4.120 0.030 0.000 0.248 268 V C 2.013 178.163 176.094 0.093 0.000 1.055 268 V CA 1.999 64.334 62.300 0.058 0.000 1.049 268 V CB -0.549 31.268 31.823 -0.011 0.000 0.662 268 V HN 0.381 nan 8.190 nan 0.000 0.455 269 D N -0.447 120.000 120.400 0.078 0.000 2.117 269 D HA -0.177 4.481 4.640 0.030 0.000 0.197 269 D C 2.251 178.644 176.300 0.154 0.000 0.987 269 D CA 1.542 55.614 54.000 0.119 0.000 0.829 269 D CB -0.290 40.556 40.800 0.077 0.000 0.961 269 D HN 0.414 nan 8.370 nan 0.000 0.460 270 R N 0.527 121.100 120.500 0.121 0.000 2.073 270 R HA -0.067 4.291 4.340 0.030 0.000 0.234 270 R C 2.132 178.528 176.300 0.160 0.000 1.134 270 R CA 1.518 57.690 56.100 0.119 0.000 0.952 270 R CB -0.209 30.148 30.300 0.096 0.000 0.850 270 R HN 0.112 nan 8.270 nan 0.000 0.433 271 A N 0.154 123.092 122.820 0.197 0.000 1.902 271 A HA -0.194 4.144 4.320 0.030 0.000 0.217 271 A C 2.015 179.748 177.584 0.249 0.000 1.181 271 A CA 1.303 53.516 52.037 0.294 0.000 0.623 271 A CB -0.809 18.389 19.000 0.331 0.000 0.818 271 A HN 0.512 nan 8.150 nan 0.000 0.443 272 F N 1.920 121.870 119.950 0.001 0.000 2.269 272 F HA -0.168 4.376 4.527 0.028 0.000 0.301 272 F C 2.739 178.531 175.800 -0.014 0.000 1.082 272 F CA 1.505 59.462 58.000 -0.072 0.000 1.360 272 F CB -0.294 38.675 39.000 -0.053 0.000 1.041 272 F HN 0.347 nan 8.300 nan 0.000 0.512 273 S N -0.612 115.121 115.700 0.055 0.000 2.383 273 S HA -0.233 4.255 4.470 0.030 0.000 0.229 273 S C 1.876 176.447 174.600 -0.047 0.000 1.030 273 S CA 1.157 59.340 58.200 -0.029 0.000 1.002 273 S CB -0.577 62.646 63.200 0.037 0.000 0.829 273 S HN 0.475 nan 8.310 nan 0.000 0.467 274 Q N 0.423 120.258 119.800 0.059 0.000 2.187 274 Q HA 0.142 4.499 4.340 0.030 0.000 0.199 274 Q C 2.125 178.206 176.000 0.136 0.000 0.957 274 Q CA 1.093 56.974 55.803 0.129 0.000 0.857 274 Q CB -0.419 28.471 28.738 0.254 0.000 0.929 274 Q HN 0.745 nan 8.270 nan 0.000 0.453 275 M N 0.720 120.317 119.600 -0.006 0.000 2.117 275 M HA -0.194 4.304 4.480 0.030 0.000 0.262 275 M C 1.720 177.852 176.300 -0.280 0.000 1.065 275 M CA 1.565 56.747 55.300 -0.196 0.000 1.114 275 M CB 0.108 32.397 32.600 -0.517 0.000 1.361 275 M HN -0.034 nan 8.290 nan 0.000 0.408 276 K N 0.158 120.293 120.400 -0.441 0.000 2.057 276 K HA -0.094 4.243 4.320 0.030 0.000 0.207 276 K C 2.016 178.489 176.600 -0.211 0.000 1.049 276 K CA 1.431 57.493 56.287 -0.375 0.000 0.931 276 K CB -0.351 31.915 32.500 -0.391 0.000 0.714 276 K HN 0.456 nan 8.250 nan 0.000 0.440 277 A N 1.522 124.260 122.820 -0.137 0.000 1.908 277 A HA -0.155 4.183 4.320 0.030 0.000 0.218 277 A C 2.366 179.902 177.584 -0.081 0.000 1.181 277 A CA 1.931 53.916 52.037 -0.087 0.000 0.627 277 A CB -0.727 18.250 19.000 -0.038 0.000 0.818 277 A HN 0.345 nan 8.150 nan 0.000 0.445 278 A N -0.264 122.527 122.820 -0.047 0.000 1.933 278 A HA -0.048 4.290 4.320 0.030 0.000 0.218 278 A C 2.100 179.619 177.584 -0.110 0.000 1.175 278 A CA 1.464 53.485 52.037 -0.027 0.000 0.628 278 A CB -0.554 18.488 19.000 0.069 0.000 0.814 278 A HN 0.504 nan 8.150 nan 0.000 0.444 279 I N -1.034 119.424 120.570 -0.186 0.000 2.202 279 I HA -0.226 3.962 4.170 0.030 0.000 0.242 279 I C 2.632 178.475 176.117 -0.457 0.000 1.091 279 I CA 1.610 62.677 61.300 -0.388 0.000 1.368 279 I CB -0.209 37.576 38.000 -0.358 0.000 1.058 279 I HN 0.289 nan 8.210 nan 0.000 0.410 280 R N 1.902 122.229 120.500 -0.288 0.000 2.105 280 R HA -0.115 4.242 4.340 0.030 0.000 0.239 280 R C 1.931 178.116 176.300 -0.192 0.000 1.135 280 R CA 1.911 57.871 56.100 -0.233 0.000 0.967 280 R CB -0.630 29.571 30.300 -0.164 0.000 0.861 280 R HN 0.343 nan 8.270 nan 0.000 0.442 281 A N -0.257 122.471 122.820 -0.153 0.000 2.238 281 A HA 0.041 4.379 4.320 0.030 0.000 0.208 281 A C 1.559 179.089 177.584 -0.090 0.000 1.177 281 A CA 0.853 52.831 52.037 -0.098 0.000 0.804 281 A CB -0.478 18.485 19.000 -0.062 0.000 0.823 281 A HN 0.471 nan 8.150 nan 0.000 0.482 282 N N -0.762 117.842 118.700 -0.159 0.000 2.804 282 N HA 0.036 4.794 4.740 0.030 0.000 0.233 282 N C 0.885 176.373 175.510 -0.038 0.000 1.020 282 N CA 1.527 54.526 53.050 -0.085 0.000 1.164 282 N CB 0.028 38.479 38.487 -0.060 0.000 1.571 282 N HN 0.435 nan 8.380 nan 0.000 0.551 283 Y N -1.517 118.780 120.300 -0.006 0.000 2.626 283 Y HA 0.590 5.159 4.550 0.030 0.000 0.248 283 Y C 1.161 177.057 175.900 -0.007 0.000 1.147 283 Y CA 0.282 58.381 58.100 -0.002 0.000 1.219 283 Y CB -0.001 38.461 38.460 0.004 0.000 1.279 283 Y HN 0.122 nan 8.280 nan 0.000 0.541 284 S N 0.990 116.509 115.700 -0.302 0.000 1.476 284 S HA -0.305 4.183 4.470 0.030 0.000 0.242 284 S C -0.127 174.365 174.600 -0.180 0.000 0.711 284 S CA 1.943 60.022 58.200 -0.203 0.000 1.268 284 S CB -1.811 61.328 63.200 -0.101 0.000 1.523 284 S HN 1.042 nan 8.310 nan 0.000 0.510 285 N N 0.786 119.499 118.700 0.022 0.000 2.859 285 N HA 0.686 5.444 4.740 0.030 0.000 0.250 285 N C -3.395 172.317 175.510 0.337 0.000 1.341 285 N CA -1.077 52.050 53.050 0.128 0.000 0.881 285 N CB 1.461 39.997 38.487 0.081 0.000 1.516 285 N HN 0.308 nan 8.380 nan 0.000 0.503 286 P HA 0.466 nan 4.420 nan 0.000 0.283 286 P C -2.762 174.550 177.300 0.019 0.000 1.271 286 P CA -1.548 61.640 63.100 0.147 0.000 0.841 286 P CB 0.424 32.170 31.700 0.077 0.000 1.122 287 P HA 0.117 nan 4.420 nan 0.000 0.276 287 P C 0.423 177.670 177.300 -0.089 0.000 1.243 287 P CA 0.011 63.077 63.100 -0.056 0.000 0.768 287 P CB 0.600 32.258 31.700 -0.070 0.000 0.856 288 A N 3.313 126.100 122.820 -0.055 0.000 1.897 288 A HA -0.208 4.130 4.320 0.030 0.000 0.215 288 A C 2.143 179.676 177.584 -0.085 0.000 1.181 288 A CA 1.622 53.610 52.037 -0.082 0.000 0.620 288 A CB -1.565 17.410 19.000 -0.043 0.000 0.821 288 A HN 0.661 nan 8.150 nan 0.000 0.443 289 H N -0.205 118.798 119.070 -0.113 0.000 2.265 289 H HA -0.086 4.472 4.556 0.003 0.000 0.295 289 H C 2.207 177.460 175.328 -0.125 0.000 1.084 289 H CA 2.405 58.395 56.048 -0.097 0.000 1.261 289 H CB -0.613 29.108 29.762 -0.068 0.000 1.360 289 H HN 0.331 nan 8.280 nan 0.000 0.487 290 G N -0.318 108.402 108.800 -0.134 0.000 2.421 290 G HA2 -0.263 3.714 3.960 0.030 0.000 0.216 290 G HA3 -0.263 3.714 3.960 0.030 0.000 0.216 290 G C 1.893 176.589 174.900 -0.341 0.000 1.171 290 G CA 1.069 46.036 45.100 -0.222 0.000 0.775 290 G HN 0.636 nan 8.290 nan 0.000 0.543 291 A N 0.486 123.067 122.820 -0.399 0.000 1.969 291 A HA 0.085 4.423 4.320 0.030 0.000 0.218 291 A C 2.684 180.039 177.584 -0.382 0.000 1.169 291 A CA 2.093 53.764 52.037 -0.610 0.000 0.635 291 A CB -0.501 17.845 19.000 -1.090 0.000 0.810 291 A HN 0.301 nan 8.150 nan 0.000 0.445 292 S N -0.394 115.123 115.700 -0.305 0.000 2.368 292 S HA -0.139 4.349 4.470 0.030 0.000 0.225 292 S C 1.919 176.382 174.600 -0.228 0.000 1.030 292 S CA 1.429 59.504 58.200 -0.209 0.000 0.999 292 S CB -0.454 62.646 63.200 -0.166 0.000 0.844 292 S HN 0.354 nan 8.310 nan 0.000 0.459 293 V N 1.467 121.188 119.914 -0.321 0.000 2.287 293 V HA -0.174 3.963 4.120 0.030 0.000 0.248 293 V C 2.323 178.207 176.094 -0.350 0.000 1.053 293 V CA 1.622 63.741 62.300 -0.302 0.000 1.027 293 V CB -0.766 30.859 31.823 -0.330 0.000 0.646 293 V HN 0.333 nan 8.190 nan 0.000 0.447 294 V N 0.169 119.764 119.914 -0.532 0.000 2.255 294 V HA -0.296 3.842 4.120 0.030 0.000 0.247 294 V C 2.705 178.491 176.094 -0.514 0.000 1.051 294 V CA 2.219 63.993 62.300 -0.876 0.000 1.018 294 V CB -1.190 29.910 31.823 -1.204 0.000 0.641 294 V HN 0.578 nan 8.190 nan 0.000 0.445 295 A N -0.429 122.241 122.820 -0.250 0.000 1.908 295 A HA -0.248 4.090 4.320 0.030 0.000 0.218 295 A C 2.392 179.882 177.584 -0.155 0.000 1.181 295 A CA 2.590 54.536 52.037 -0.152 0.000 0.627 295 A CB -1.087 17.895 19.000 -0.029 0.000 0.818 295 A HN 0.517 nan 8.150 nan 0.000 0.445 296 T N 0.397 114.861 114.554 -0.150 0.000 2.665 296 T HA -0.159 4.209 4.350 0.030 0.000 0.268 296 T C 1.804 176.415 174.700 -0.149 0.000 1.035 296 T CA 1.712 63.728 62.100 -0.140 0.000 1.151 296 T CB -0.434 68.366 68.868 -0.113 0.000 0.862 296 T HN 0.438 nan 8.240 nan 0.000 0.438 297 I N 0.478 120.960 120.570 -0.146 0.000 2.163 297 I HA -0.097 4.091 4.170 0.030 0.000 0.240 297 I C 2.296 178.364 176.117 -0.082 0.000 1.081 297 I CA 1.193 62.443 61.300 -0.084 0.000 1.353 297 I CB -0.358 37.633 38.000 -0.015 0.000 1.054 297 I HN 0.173 nan 8.210 nan 0.000 0.407 298 L N 0.399 121.527 121.223 -0.157 0.000 2.191 298 L HA -0.165 4.193 4.340 0.030 0.000 0.212 298 L C 2.375 179.199 176.870 -0.077 0.000 1.103 298 L CA 1.490 56.254 54.840 -0.126 0.000 0.769 298 L CB -0.537 41.388 42.059 -0.224 0.000 0.908 298 L HN 0.379 nan 8.230 nan 0.000 0.438 299 S N -2.124 113.520 115.700 -0.093 0.000 2.575 299 S HA 0.017 4.504 4.470 0.030 0.000 0.215 299 S C 0.604 175.165 174.600 -0.065 0.000 0.966 299 S CA -0.495 57.662 58.200 -0.072 0.000 0.911 299 S CB -0.260 62.895 63.200 -0.075 0.000 0.780 299 S HN 0.382 nan 8.310 nan 0.000 0.514 300 N N 0.875 119.536 118.700 -0.065 0.000 2.399 300 N HA 0.176 4.934 4.740 0.030 0.000 0.280 300 N C -0.698 174.795 175.510 -0.028 0.000 1.008 300 N CA -0.240 52.770 53.050 -0.066 0.000 0.894 300 N CB 1.775 40.195 38.487 -0.112 0.000 1.273 300 N HN -0.096 nan 8.380 nan 0.000 0.486 301 D N 3.034 123.422 120.400 -0.020 0.000 2.133 301 D HA -0.157 4.500 4.640 0.030 0.000 0.195 301 D C 1.674 177.978 176.300 0.007 0.000 0.997 301 D CA 1.430 55.430 54.000 -0.001 0.000 0.840 301 D CB -0.064 40.733 40.800 -0.005 0.000 0.947 301 D HN 0.701 nan 8.370 nan 0.000 0.452 302 A N 0.623 123.439 122.820 -0.007 0.000 1.855 302 A HA -0.097 4.241 4.320 0.030 0.000 0.215 302 A C 2.452 180.046 177.584 0.017 0.000 1.191 302 A CA 0.903 52.940 52.037 -0.000 0.000 0.613 302 A CB -0.818 18.174 19.000 -0.012 0.000 0.829 302 A HN 0.194 nan 8.150 nan 0.000 0.442 303 L N -1.170 120.058 121.223 0.008 0.000 2.046 303 L HA -0.164 4.194 4.340 0.030 0.000 0.208 303 L C 2.810 179.746 176.870 0.110 0.000 1.077 303 L CA 1.693 56.557 54.840 0.039 0.000 0.747 303 L CB -0.465 41.592 42.059 -0.003 0.000 0.896 303 L HN 0.453 nan 8.230 nan 0.000 0.432 304 R N 0.264 120.829 120.500 0.108 0.000 2.096 304 R HA -0.182 4.176 4.340 0.030 0.000 0.235 304 R C 2.338 178.761 176.300 0.205 0.000 1.127 304 R CA 1.422 57.653 56.100 0.217 0.000 0.968 304 R CB -0.201 30.192 30.300 0.154 0.000 0.861 304 R HN 0.350 nan 8.270 nan 0.000 0.440 305 A N 0.943 123.818 122.820 0.093 0.000 1.902 305 A HA -0.139 4.199 4.320 0.030 0.000 0.217 305 A C 2.124 179.716 177.584 0.013 0.000 1.181 305 A CA 1.418 53.475 52.037 0.034 0.000 0.623 305 A CB -0.476 18.532 19.000 0.014 0.000 0.818 305 A HN 0.346 nan 8.150 nan 0.000 0.443 306 I N -2.315 118.281 120.570 0.043 0.000 2.179 306 I HA -0.271 3.917 4.170 0.030 0.000 0.242 306 I C 2.444 178.576 176.117 0.026 0.000 1.088 306 I CA 1.744 63.062 61.300 0.029 0.000 1.357 306 I CB -0.406 37.624 38.000 0.049 0.000 1.051 306 I HN 0.741 nan 8.210 nan 0.000 0.409 307 W N 2.368 123.613 121.300 -0.091 0.000 2.355 307 W HA -0.197 4.481 4.660 0.030 0.000 0.309 307 W C 2.349 178.752 176.519 -0.193 0.000 1.206 307 W CA 1.560 58.802 57.345 -0.171 0.000 1.284 307 W CB -0.335 28.988 29.460 -0.229 0.000 1.145 307 W HN 0.058 nan 8.180 nan 0.000 0.502 308 E N -0.198 119.693 120.200 -0.515 0.000 2.097 308 E HA -0.348 4.020 4.350 0.030 0.000 0.196 308 E C 2.011 178.300 176.600 -0.519 0.000 1.000 308 E CA 1.743 57.694 56.400 -0.747 0.000 0.804 308 E CB -0.377 29.111 29.700 -0.353 0.000 0.740 308 E HN 0.263 nan 8.360 nan 0.000 0.454 309 Q N 1.160 120.775 119.800 -0.309 0.000 2.079 309 Q HA -0.160 4.198 4.340 0.030 0.000 0.200 309 Q C 1.605 177.458 176.000 -0.245 0.000 0.974 309 Q CA 1.533 57.202 55.803 -0.224 0.000 0.840 309 Q CB 0.031 28.691 28.738 -0.129 0.000 0.898 309 Q HN 0.282 nan 8.270 nan 0.000 0.430 310 E N -0.478 119.566 120.200 -0.260 0.000 2.110 310 E HA -0.185 4.183 4.350 0.030 0.000 0.193 310 E C 1.803 178.214 176.600 -0.316 0.000 0.988 310 E CA 1.058 57.324 56.400 -0.222 0.000 0.804 310 E CB -0.168 29.449 29.700 -0.138 0.000 0.745 310 E HN 0.272 nan 8.360 nan 0.000 0.458 311 L N 0.900 121.819 121.223 -0.507 0.000 2.056 311 L HA -0.115 4.243 4.340 0.030 0.000 0.207 311 L C 2.206 178.862 176.870 -0.356 0.000 1.078 311 L CA 1.879 56.438 54.840 -0.468 0.000 0.749 311 L CB -0.756 40.848 42.059 -0.759 0.000 0.901 311 L HN -0.014 nan 8.230 nan 0.000 0.433 312 T N -0.152 114.198 114.554 -0.340 0.000 2.699 312 T HA -0.194 4.174 4.350 0.030 0.000 0.268 312 T C 1.476 176.046 174.700 -0.217 0.000 1.036 312 T CA 1.676 63.631 62.100 -0.242 0.000 1.147 312 T CB -0.392 68.354 68.868 -0.203 0.000 0.862 312 T HN 0.403 nan 8.240 nan 0.000 0.446 313 D N 0.820 121.094 120.400 -0.209 0.000 2.123 313 D HA -0.050 4.607 4.640 0.030 0.000 0.196 313 D C 2.101 178.276 176.300 -0.208 0.000 0.992 313 D CA 1.081 54.983 54.000 -0.163 0.000 0.833 313 D CB -0.308 40.418 40.800 -0.123 0.000 0.954 313 D HN 0.401 nan 8.370 nan 0.000 0.455 314 M N -0.117 119.263 119.600 -0.366 0.000 2.086 314 M HA -0.121 4.377 4.480 0.030 0.000 0.261 314 M C 2.375 178.332 176.300 -0.572 0.000 1.067 314 M CA 1.114 56.020 55.300 -0.658 0.000 1.116 314 M CB -0.204 31.753 32.600 -1.072 0.000 1.348 314 M HN -0.079 nan 8.290 nan 0.000 0.407 315 R N 0.598 120.782 120.500 -0.526 0.000 2.083 315 R HA -0.206 4.152 4.340 0.030 0.000 0.237 315 R C 2.033 178.192 176.300 -0.235 0.000 1.137 315 R CA 1.940 57.798 56.100 -0.403 0.000 0.951 315 R CB -0.191 29.964 30.300 -0.241 0.000 0.851 315 R HN 0.509 nan 8.270 nan 0.000 0.434 316 Q N -0.475 119.217 119.800 -0.180 0.000 2.079 316 Q HA -0.155 4.203 4.340 0.030 0.000 0.200 316 Q C 2.273 178.222 176.000 -0.084 0.000 0.974 316 Q CA 1.315 57.052 55.803 -0.110 0.000 0.840 316 Q CB -0.142 28.541 28.738 -0.091 0.000 0.898 316 Q HN 0.303 nan 8.270 nan 0.000 0.430 317 R N 0.729 121.184 120.500 -0.074 0.000 2.081 317 R HA -0.136 4.222 4.340 0.030 0.000 0.235 317 R C 2.140 178.421 176.300 -0.033 0.000 1.131 317 R CA 1.119 57.207 56.100 -0.021 0.000 0.960 317 R CB -0.174 30.165 30.300 0.065 0.000 0.856 317 R HN 0.237 nan 8.270 nan 0.000 0.436 318 I N 0.511 121.044 120.570 -0.062 0.000 2.163 318 I HA -0.305 3.883 4.170 0.030 0.000 0.243 318 I C 2.570 178.640 176.117 -0.078 0.000 1.085 318 I CA 1.366 62.612 61.300 -0.090 0.000 1.347 318 I CB -0.274 37.620 38.000 -0.175 0.000 1.044 318 I HN 0.232 nan 8.210 nan 0.000 0.408 319 Q N 1.090 120.844 119.800 -0.076 0.000 2.170 319 Q HA -0.163 4.195 4.340 0.030 0.000 0.203 319 Q C 2.197 178.179 176.000 -0.030 0.000 0.976 319 Q CA 1.607 57.383 55.803 -0.045 0.000 0.858 319 Q CB -0.114 28.599 28.738 -0.040 0.000 0.907 319 Q HN 0.311 nan 8.270 nan 0.000 0.433 320 R N -1.040 119.439 120.500 -0.034 0.000 2.092 320 R HA -0.072 4.285 4.340 0.030 0.000 0.231 320 R C 2.069 178.359 176.300 -0.016 0.000 1.119 320 R CA 1.459 57.546 56.100 -0.023 0.000 0.970 320 R CB -0.197 30.088 30.300 -0.025 0.000 0.864 320 R HN 0.352 nan 8.270 nan 0.000 0.440 321 M N 0.287 119.869 119.600 -0.029 0.000 2.132 321 M HA -0.108 4.390 4.480 0.030 0.000 0.263 321 M C 2.058 178.358 176.300 0.000 0.000 1.065 321 M CA 1.547 56.829 55.300 -0.031 0.000 1.122 321 M CB -0.793 31.762 32.600 -0.076 0.000 1.365 321 M HN 0.081 nan 8.290 nan 0.000 0.411 322 R N -0.277 120.218 120.500 -0.009 0.000 2.083 322 R HA -0.226 4.132 4.340 0.030 0.000 0.237 322 R C 2.286 178.627 176.300 0.067 0.000 1.137 322 R CA 1.712 57.833 56.100 0.035 0.000 0.951 322 R CB -0.502 29.808 30.300 0.016 0.000 0.851 322 R HN 0.310 nan 8.270 nan 0.000 0.434 323 Q N 0.987 120.804 119.800 0.028 0.000 2.050 323 Q HA -0.145 4.213 4.340 0.030 0.000 0.202 323 Q C 1.938 177.947 176.000 0.016 0.000 0.980 323 Q CA 1.428 57.240 55.803 0.015 0.000 0.840 323 Q CB -0.318 28.421 28.738 0.002 0.000 0.898 323 Q HN 0.238 nan 8.270 nan 0.000 0.424 324 L N -0.332 120.907 121.223 0.026 0.000 2.083 324 L HA -0.058 4.300 4.340 0.030 0.000 0.209 324 L C 1.999 178.897 176.870 0.046 0.000 1.083 324 L CA 1.512 56.366 54.840 0.022 0.000 0.752 324 L CB -0.700 41.370 42.059 0.019 0.000 0.899 324 L HN 0.352 nan 8.230 nan 0.000 0.433 325 F N -0.814 119.074 119.950 -0.104 0.000 2.102 325 F HA -0.196 4.349 4.527 0.031 0.000 0.298 325 F C 2.215 177.902 175.800 -0.188 0.000 1.105 325 F CA 1.949 59.861 58.000 -0.147 0.000 1.239 325 F CB -0.654 38.257 39.000 -0.148 0.000 0.991 325 F HN -0.089 nan 8.300 nan 0.000 0.474 326 V N 0.838 120.658 119.914 -0.157 0.000 2.295 326 V HA -0.325 3.813 4.120 0.030 0.000 0.246 326 V C 2.229 178.203 176.094 -0.200 0.000 1.049 326 V CA 2.125 64.276 62.300 -0.248 0.000 1.024 326 V CB -0.900 30.860 31.823 -0.105 0.000 0.648 326 V HN 0.327 nan 8.190 nan 0.000 0.447 327 N N 0.253 118.883 118.700 -0.116 0.000 2.104 327 N HA -0.142 4.615 4.740 0.030 0.000 0.190 327 N C 1.900 177.340 175.510 -0.116 0.000 1.024 327 N CA 2.046 55.042 53.050 -0.090 0.000 0.853 327 N CB -0.741 37.715 38.487 -0.052 0.000 1.008 327 N HN 0.474 nan 8.380 nan 0.000 0.424 328 T N 1.576 116.045 114.554 -0.141 0.000 2.857 328 T HA 0.069 4.437 4.350 0.030 0.000 0.266 328 T C 2.142 176.714 174.700 -0.212 0.000 1.048 328 T CA 0.441 62.455 62.100 -0.142 0.000 1.139 328 T CB -0.202 68.606 68.868 -0.101 0.000 0.874 328 T HN 0.109 nan 8.240 nan 0.000 0.455 329 L N 0.906 121.909 121.223 -0.367 0.000 2.012 329 L HA -0.189 4.169 4.340 0.030 0.000 0.210 329 L C 2.894 179.631 176.870 -0.222 0.000 1.073 329 L CA 1.498 56.084 54.840 -0.424 0.000 0.748 329 L CB -0.544 41.026 42.059 -0.815 0.000 0.891 329 L HN 0.267 nan 8.230 nan 0.000 0.431 330 Q N 0.614 120.315 119.800 -0.165 0.000 2.061 330 Q HA -0.288 4.070 4.340 0.030 0.000 0.204 330 Q C 2.071 178.032 176.000 -0.066 0.000 0.984 330 Q CA 2.209 57.965 55.803 -0.077 0.000 0.846 330 Q CB -0.224 28.480 28.738 -0.057 0.000 0.902 330 Q HN 0.503 nan 8.270 nan 0.000 0.421 331 E N -0.637 119.516 120.200 -0.078 0.000 2.204 331 E HA -0.181 4.187 4.350 0.030 0.000 0.194 331 E C 0.854 177.419 176.600 -0.059 0.000 0.989 331 E CA 0.896 57.261 56.400 -0.059 0.000 0.824 331 E CB 0.104 29.770 29.700 -0.057 0.000 0.756 331 E HN 0.170 nan 8.360 nan 0.000 0.477 332 K N -0.181 120.171 120.400 -0.081 0.000 2.417 332 K HA 0.097 4.435 4.320 0.030 0.000 0.196 332 K C 0.766 177.330 176.600 -0.060 0.000 1.023 332 K CA 0.675 56.918 56.287 -0.073 0.000 1.122 332 K CB 0.769 33.211 32.500 -0.098 0.000 0.850 332 K HN 0.313 nan 8.250 nan 0.000 0.521 333 G N 1.124 109.895 108.800 -0.049 0.000 2.142 333 G HA2 -0.307 3.671 3.960 0.030 0.000 0.225 333 G HA3 -0.307 3.671 3.960 0.030 0.000 0.225 333 G C 0.963 175.855 174.900 -0.013 0.000 1.015 333 G CA 0.370 45.455 45.100 -0.025 0.000 0.716 333 G HN 0.343 nan 8.290 nan 0.000 0.508 334 A N 0.396 123.204 122.820 -0.019 0.000 1.933 334 A HA 0.131 4.468 4.320 0.030 0.000 0.218 334 A C 1.855 179.487 177.584 0.080 0.000 1.175 334 A CA 1.998 54.060 52.037 0.042 0.000 0.628 334 A CB -0.394 18.643 19.000 0.062 0.000 0.814 334 A HN 1.964 nan 8.150 nan 0.000 0.444 335 N N -1.621 117.112 118.700 0.056 0.000 2.725 335 N HA -0.202 4.556 4.740 0.030 0.000 0.249 335 N C 0.021 175.563 175.510 0.052 0.000 1.103 335 N CA 1.466 54.542 53.050 0.044 0.000 0.707 335 N CB -1.086 37.417 38.487 0.028 0.000 1.043 335 N HN 0.932 nan 8.380 nan 0.000 0.553 336 R N -1.690 118.860 120.500 0.083 0.000 2.799 336 R HA 0.521 4.879 4.340 0.030 0.000 0.270 336 R C -1.468 174.838 176.300 0.010 0.000 1.010 336 R CA -0.915 55.198 56.100 0.023 0.000 0.916 336 R CB 0.723 31.006 30.300 -0.029 0.000 1.228 336 R HN -0.020 nan 8.270 nan 0.000 0.469 337 D N 1.071 121.439 120.400 -0.054 0.000 2.339 337 D HA 0.149 4.807 4.640 0.030 0.000 0.256 337 D C -0.730 175.484 176.300 -0.143 0.000 1.214 337 D CA -0.180 53.810 54.000 -0.017 0.000 0.877 337 D CB 0.285 41.109 40.800 0.039 0.000 1.111 337 D HN 0.489 nan 8.370 nan 0.000 0.478 338 F N 1.797 121.664 119.950 -0.138 0.000 2.654 338 F HA 0.145 4.690 4.527 0.030 0.000 0.303 338 F C 2.186 177.610 175.800 -0.626 0.000 1.099 338 F CA -0.301 57.391 58.000 -0.513 0.000 1.270 338 F CB 0.372 39.074 39.000 -0.497 0.000 1.024 338 F HN 0.296 nan 8.300 nan 0.000 0.548 339 S N 0.555 116.186 115.700 -0.114 0.000 2.440 339 S HA -0.229 4.258 4.470 0.030 0.000 0.238 339 S C 1.976 176.562 174.600 -0.024 0.000 1.010 339 S CA 1.436 59.609 58.200 -0.045 0.000 0.972 339 S CB -0.645 62.577 63.200 0.037 0.000 0.774 339 S HN 0.622 nan 8.310 nan 0.000 0.501 340 F N 1.081 121.083 119.950 0.087 0.000 2.250 340 F HA -0.061 4.484 4.527 0.029 0.000 0.301 340 F C 1.705 177.586 175.800 0.134 0.000 1.077 340 F CA 0.484 58.548 58.000 0.106 0.000 1.348 340 F CB -0.815 38.253 39.000 0.113 0.000 1.040 340 F HN 0.110 nan 8.300 nan 0.000 0.509 341 I N 1.200 121.600 120.570 -0.284 0.000 2.286 341 I HA -0.241 3.946 4.170 0.030 0.000 0.248 341 I C 2.449 178.595 176.117 0.047 0.000 1.115 341 I CA 1.427 62.696 61.300 -0.051 0.000 1.392 341 I CB -0.990 36.969 38.000 -0.068 0.000 1.065 341 I HN 0.299 nan 8.210 nan 0.000 0.418 342 I N 0.518 121.103 120.570 0.024 0.000 2.439 342 I HA -0.253 3.935 4.170 0.030 0.000 0.251 342 I C 2.482 178.640 176.117 0.067 0.000 1.139 342 I CA 1.074 62.398 61.300 0.040 0.000 1.438 342 I CB -0.241 37.773 38.000 0.024 0.000 1.085 342 I HN 0.125 nan 8.210 nan 0.000 0.427 343 K N 0.601 121.061 120.400 0.100 0.000 2.296 343 K HA -0.020 4.318 4.320 0.030 0.000 0.200 343 K C 0.727 177.406 176.600 0.131 0.000 1.048 343 K CA 0.412 56.767 56.287 0.114 0.000 0.966 343 K CB 0.236 32.818 32.500 0.136 0.000 0.754 343 K HN 0.288 nan 8.250 nan 0.000 0.466 344 Q N 0.708 120.603 119.800 0.157 0.000 2.312 344 Q HA 0.149 4.507 4.340 0.030 0.000 0.236 344 Q C -0.883 175.189 176.000 0.120 0.000 0.965 344 Q CA -0.392 55.511 55.803 0.166 0.000 0.894 344 Q CB 1.035 29.905 28.738 0.220 0.000 1.225 344 Q HN 0.103 nan 8.270 nan 0.000 0.478 345 N N 0.243 119.017 118.700 0.124 0.000 2.314 345 N HA 0.588 5.346 4.740 0.030 0.000 0.294 345 N C -0.238 175.317 175.510 0.076 0.000 1.029 345 N CA 0.349 53.463 53.050 0.106 0.000 0.845 345 N CB 1.878 40.454 38.487 0.148 0.000 1.321 345 N HN 0.838 nan 8.380 nan 0.000 0.481 346 G N 0.690 109.514 108.800 0.041 0.000 2.627 346 G HA2 -0.230 3.748 3.960 0.030 0.000 0.214 346 G HA3 -0.230 3.748 3.960 0.030 0.000 0.214 346 G C 0.668 175.492 174.900 -0.125 0.000 1.331 346 G CA -0.210 44.893 45.100 0.004 0.000 0.891 346 G HN 0.460 nan 8.290 nan 0.000 0.539 347 M N -0.535 118.889 119.600 -0.295 0.000 2.319 347 M HA 0.235 4.733 4.480 0.030 0.000 0.265 347 M C 0.256 176.229 176.300 -0.546 0.000 1.068 347 M CA 1.257 56.251 55.300 -0.510 0.000 1.118 347 M CB -0.024 32.086 32.600 -0.818 0.000 1.395 347 M HN 0.242 nan 8.290 nan 0.000 0.435 348 F N -0.599 119.303 119.950 -0.081 0.000 2.469 348 F HA 0.464 5.009 4.527 0.029 0.000 0.332 348 F C 0.087 175.851 175.800 -0.059 0.000 1.103 348 F CA -0.965 56.985 58.000 -0.083 0.000 0.979 348 F CB 1.613 40.536 39.000 -0.128 0.000 1.137 348 F HN -0.298 nan 8.300 nan 0.000 0.463 349 S N 1.613 117.420 115.700 0.179 0.000 2.556 349 S HA 0.567 5.055 4.470 0.030 0.000 0.271 349 S C -1.383 173.338 174.600 0.202 0.000 1.135 349 S CA -0.660 57.634 58.200 0.156 0.000 0.858 349 S CB 1.198 64.544 63.200 0.242 0.000 1.114 349 S HN 0.234 nan 8.310 nan 0.000 0.468 350 F N 2.823 122.867 119.950 0.157 0.000 2.504 350 F HA 0.168 4.713 4.527 0.030 0.000 0.369 350 F C 2.036 178.028 175.800 0.321 0.000 1.082 350 F CA -0.864 57.224 58.000 0.146 0.000 1.216 350 F CB 0.650 39.651 39.000 0.001 0.000 1.108 350 F HN 0.716 nan 8.300 nan 0.000 0.554 351 S N 1.504 117.516 115.700 0.521 0.000 2.453 351 S HA 0.103 4.591 4.470 0.030 0.000 0.231 351 S C 1.775 176.719 174.600 0.574 0.000 1.005 351 S CA 0.522 59.063 58.200 0.568 0.000 0.949 351 S CB -0.483 62.981 63.200 0.441 0.000 0.774 351 S HN 1.251 nan 8.310 nan 0.000 0.510 352 G N 0.680 109.716 108.800 0.394 0.000 2.176 352 G HA2 -0.224 3.754 3.960 0.030 0.000 0.253 352 G HA3 -0.224 3.754 3.960 0.030 0.000 0.253 352 G C -0.032 174.996 174.900 0.213 0.000 0.979 352 G CA 0.198 45.474 45.100 0.294 0.000 0.641 352 G HN 0.544 nan 8.290 nan 0.000 0.530 353 L N 2.010 123.364 121.223 0.218 0.000 2.439 353 L HA 0.487 4.845 4.340 0.030 0.000 0.269 353 L C 1.650 178.566 176.870 0.077 0.000 1.179 353 L CA 0.055 54.988 54.840 0.154 0.000 0.828 353 L CB 0.695 42.854 42.059 0.167 0.000 1.106 353 L HN 0.401 nan 8.230 nan 0.000 0.467 354 T N -1.444 113.146 114.554 0.059 0.000 2.788 354 T HA 0.143 4.511 4.350 0.030 0.000 0.287 354 T C 1.051 175.763 174.700 0.020 0.000 1.007 354 T CA -0.600 61.514 62.100 0.023 0.000 1.005 354 T CB 0.937 69.819 68.868 0.024 0.000 1.012 354 T HN 0.778 nan 8.240 nan 0.000 0.530 355 K N 0.486 120.886 120.400 0.001 0.000 2.103 355 K HA -0.211 4.127 4.320 0.030 0.000 0.207 355 K C 1.610 178.220 176.600 0.016 0.000 1.048 355 K CA 1.804 58.094 56.287 0.005 0.000 0.930 355 K CB -0.297 32.200 32.500 -0.005 0.000 0.716 355 K HN 0.635 nan 8.250 nan 0.000 0.444 356 E N 1.216 121.427 120.200 0.019 0.000 2.107 356 E HA -0.103 4.264 4.350 0.030 0.000 0.191 356 E C 2.162 178.786 176.600 0.039 0.000 0.982 356 E CA 1.180 57.594 56.400 0.024 0.000 0.809 356 E CB -0.031 29.683 29.700 0.022 0.000 0.756 356 E HN 0.414 nan 8.360 nan 0.000 0.459 357 Q N 0.030 119.859 119.800 0.049 0.000 2.084 357 Q HA -0.130 4.228 4.340 0.030 0.000 0.202 357 Q C 2.194 178.236 176.000 0.070 0.000 0.978 357 Q CA 1.348 57.193 55.803 0.069 0.000 0.844 357 Q CB -0.042 28.744 28.738 0.080 0.000 0.898 357 Q HN 0.162 nan 8.270 nan 0.000 0.426 358 V N 0.845 120.793 119.914 0.056 0.000 2.295 358 V HA -0.255 3.882 4.120 0.030 0.000 0.246 358 V C 2.140 178.245 176.094 0.018 0.000 1.049 358 V CA 1.492 63.820 62.300 0.046 0.000 1.024 358 V CB -0.520 31.330 31.823 0.045 0.000 0.648 358 V HN 0.334 nan 8.190 nan 0.000 0.447 359 L N 0.356 121.586 121.223 0.012 0.000 2.046 359 L HA -0.165 4.192 4.340 0.030 0.000 0.208 359 L C 2.562 179.430 176.870 -0.003 0.000 1.077 359 L CA 2.150 56.985 54.840 -0.008 0.000 0.747 359 L CB -0.802 41.257 42.059 -0.001 0.000 0.896 359 L HN 0.222 nan 8.230 nan 0.000 0.432 360 R N -0.818 119.703 120.500 0.036 0.000 2.081 360 R HA -0.153 4.205 4.340 0.030 0.000 0.235 360 R C 2.367 178.749 176.300 0.138 0.000 1.131 360 R CA 1.727 57.868 56.100 0.070 0.000 0.960 360 R CB -0.376 29.988 30.300 0.106 0.000 0.856 360 R HN 0.439 nan 8.270 nan 0.000 0.436 361 L N 0.297 121.612 121.223 0.153 0.000 2.042 361 L HA -0.232 4.126 4.340 0.030 0.000 0.210 361 L C 2.921 179.858 176.870 0.111 0.000 1.076 361 L CA 1.749 56.718 54.840 0.214 0.000 0.749 361 L CB -0.396 41.728 42.059 0.108 0.000 0.893 361 L HN 0.296 nan 8.230 nan 0.000 0.432 362 R N 0.073 120.523 120.500 -0.083 0.000 2.062 362 R HA -0.149 4.209 4.340 0.030 0.000 0.229 362 R C 2.132 178.312 176.300 -0.199 0.000 1.128 362 R CA 1.484 57.376 56.100 -0.347 0.000 0.960 362 R CB -0.047 29.941 30.300 -0.519 0.000 0.855 362 R HN 0.384 nan 8.270 nan 0.000 0.432 363 E N -0.043 120.091 120.200 -0.110 0.000 2.047 363 E HA -0.176 4.192 4.350 0.030 0.000 0.191 363 E C 1.879 178.415 176.600 -0.107 0.000 0.987 363 E CA 1.357 57.707 56.400 -0.083 0.000 0.799 363 E CB 0.098 29.762 29.700 -0.060 0.000 0.752 363 E HN 0.461 nan 8.360 nan 0.000 0.449 364 E N -0.855 119.251 120.200 -0.157 0.000 2.190 364 E HA -0.006 4.361 4.350 0.030 0.000 0.191 364 E C 0.958 177.214 176.600 -0.572 0.000 0.978 364 E CA 0.486 56.633 56.400 -0.421 0.000 0.839 364 E CB 0.310 29.624 29.700 -0.643 0.000 0.787 364 E HN 0.177 nan 8.360 nan 0.000 0.473 365 F N -1.291 118.662 119.950 0.005 0.000 2.728 365 F HA 0.321 4.865 4.527 0.029 0.000 0.314 365 F C 1.301 177.143 175.800 0.069 0.000 1.094 365 F CA 0.230 58.249 58.000 0.032 0.000 1.217 365 F CB 1.301 40.322 39.000 0.034 0.000 1.056 365 F HN -0.010 nan 8.300 nan 0.000 0.577 366 G N 1.486 110.404 108.800 0.197 0.000 2.179 366 G HA2 -0.255 3.722 3.960 0.030 0.000 0.257 366 G HA3 -0.255 3.722 3.960 0.030 0.000 0.257 366 G C -0.176 174.993 174.900 0.448 0.000 1.010 366 G CA 0.244 45.530 45.100 0.310 0.000 0.736 366 G HN 0.176 nan 8.290 nan 0.000 0.513 367 V N 0.699 120.777 119.914 0.273 0.000 2.370 367 V HA 0.534 4.671 4.120 0.030 0.000 0.279 367 V C -0.241 175.945 176.094 0.154 0.000 1.029 367 V CA -0.814 61.650 62.300 0.273 0.000 0.870 367 V CB 0.932 32.857 31.823 0.170 0.000 0.984 367 V HN 0.234 nan 8.190 nan 0.000 0.451 368 Y N 3.539 123.908 120.300 0.115 0.000 2.342 368 Y HA 0.735 5.304 4.550 0.031 0.000 0.338 368 Y C 0.450 176.371 175.900 0.035 0.000 0.965 368 Y CA -0.376 57.775 58.100 0.085 0.000 1.159 368 Y CB 1.666 40.177 38.460 0.085 0.000 1.157 368 Y HN 0.727 nan 8.280 nan 0.000 0.486 369 A N 2.091 124.994 122.820 0.137 0.000 2.387 369 A HA 0.834 5.172 4.320 0.030 0.000 0.303 369 A C -0.565 177.084 177.584 0.108 0.000 1.145 369 A CA -0.796 51.310 52.037 0.115 0.000 0.801 369 A CB 0.760 19.824 19.000 0.107 0.000 1.342 369 A HN 0.687 nan 8.150 nan 0.000 0.440 370 V N -1.209 118.766 119.914 0.103 0.000 2.924 370 V HA 0.513 4.651 4.120 0.030 0.000 0.305 370 V C 1.403 177.543 176.094 0.076 0.000 1.073 370 V CA 0.340 62.691 62.300 0.085 0.000 1.098 370 V CB 0.320 32.185 31.823 0.071 0.000 1.000 370 V HN 1.744 nan 8.190 nan 0.000 0.484 371 A N 2.877 125.730 122.820 0.054 0.000 1.997 371 A HA -0.167 4.171 4.320 0.030 0.000 0.221 371 A C 2.325 179.921 177.584 0.021 0.000 1.172 371 A CA 2.630 54.688 52.037 0.034 0.000 0.645 371 A CB -1.188 17.825 19.000 0.022 0.000 0.813 371 A HN 1.740 nan 8.150 nan 0.000 0.454 372 S N -1.912 113.808 115.700 0.032 0.000 2.507 372 S HA 0.293 4.781 4.470 0.030 0.000 0.235 372 S C 1.524 176.091 174.600 -0.056 0.000 0.988 372 S CA 1.223 59.408 58.200 -0.024 0.000 0.944 372 S CB -0.516 62.739 63.200 0.091 0.000 0.762 372 S HN 2.032 nan 8.310 nan 0.000 0.526 373 G N 1.164 110.009 108.800 0.075 0.000 2.175 373 G HA2 -0.287 3.691 3.960 0.030 0.000 0.244 373 G HA3 -0.287 3.691 3.960 0.030 0.000 0.244 373 G C 0.080 175.158 174.900 0.296 0.000 0.982 373 G CA 0.025 45.207 45.100 0.137 0.000 0.641 373 G HN 0.740 nan 8.290 nan 0.000 0.527 374 R N 0.472 121.192 120.500 0.366 0.000 2.489 374 R HA 0.465 4.823 4.340 0.030 0.000 0.287 374 R C 0.525 176.954 176.300 0.215 0.000 1.053 374 R CA 0.487 56.788 56.100 0.335 0.000 1.036 374 R CB 0.586 30.999 30.300 0.189 0.000 0.966 374 R HN 0.731 nan 8.270 nan 0.000 0.432 375 V N 1.409 121.445 119.914 0.203 0.000 2.769 375 V HA 0.409 4.547 4.120 0.030 0.000 0.312 375 V C -0.539 175.653 176.094 0.163 0.000 1.061 375 V CA -1.081 61.294 62.300 0.125 0.000 0.931 375 V CB 1.843 33.667 31.823 0.003 0.000 1.010 375 V HN 0.896 nan 8.190 nan 0.000 0.433 376 N N 2.300 121.066 118.700 0.111 0.000 2.462 376 N HA 0.331 5.089 4.740 0.030 0.000 0.242 376 N C 1.024 176.448 175.510 -0.144 0.000 1.010 376 N CA -0.191 52.861 53.050 0.003 0.000 0.939 376 N CB 1.786 40.302 38.487 0.047 0.000 1.127 376 N HN 0.905 nan 8.380 nan 0.000 0.509 377 V N 2.132 121.926 119.914 -0.199 0.000 2.720 377 V HA -0.072 4.066 4.120 0.030 0.000 0.256 377 V C 1.825 177.794 176.094 -0.208 0.000 1.082 377 V CA 1.799 63.953 62.300 -0.242 0.000 1.101 377 V CB -0.844 30.843 31.823 -0.227 0.000 0.693 377 V HN 0.649 nan 8.190 nan 0.000 0.479 378 A N 0.905 123.603 122.820 -0.203 0.000 2.209 378 A HA 0.255 4.593 4.320 0.030 0.000 0.212 378 A C 2.140 179.572 177.584 -0.254 0.000 1.158 378 A CA 1.073 52.965 52.037 -0.242 0.000 0.742 378 A CB -1.018 17.820 19.000 -0.270 0.000 0.790 378 A HN 0.753 nan 8.150 nan 0.000 0.472 379 G N -0.976 107.705 108.800 -0.199 0.000 2.920 379 G HA2 0.260 4.237 3.960 0.030 0.000 0.208 379 G HA3 0.260 4.237 3.960 0.030 0.000 0.208 379 G C 0.578 175.390 174.900 -0.147 0.000 1.159 379 G CA -0.176 44.820 45.100 -0.173 0.000 0.784 379 G HN 0.479 nan 8.290 nan 0.000 0.535 380 M N 1.473 120.978 119.600 -0.159 0.000 2.277 380 M HA 0.451 4.949 4.480 0.030 0.000 0.350 380 M C 0.123 176.364 176.300 -0.099 0.000 1.180 380 M CA -0.247 54.980 55.300 -0.122 0.000 1.103 380 M CB 1.913 34.422 32.600 -0.152 0.000 1.577 380 M HN 0.071 nan 8.290 nan 0.000 0.459 381 T N -1.360 113.157 114.554 -0.061 0.000 2.896 381 T HA 0.485 4.853 4.350 0.030 0.000 0.297 381 T C -2.576 172.109 174.700 -0.024 0.000 1.108 381 T CA -1.807 60.264 62.100 -0.048 0.000 1.004 381 T CB 1.816 70.658 68.868 -0.044 0.000 1.159 381 T HN 0.269 nan 8.240 nan 0.000 0.499 382 P HA -0.057 nan 4.420 nan 0.000 0.217 382 P C 0.785 178.082 177.300 -0.005 0.000 1.148 382 P CA 1.075 64.170 63.100 -0.010 0.000 0.828 382 P CB 0.039 31.733 31.700 -0.011 0.000 0.783 383 D N -1.490 118.906 120.400 -0.006 0.000 2.194 383 D HA -0.080 4.578 4.640 0.030 0.000 0.204 383 D C 1.485 177.789 176.300 0.007 0.000 0.964 383 D CA 0.978 54.978 54.000 0.001 0.000 0.846 383 D CB -0.791 40.010 40.800 0.001 0.000 0.962 383 D HN 0.473 nan 8.370 nan 0.000 0.490 384 N N -0.578 118.126 118.700 0.007 0.000 2.280 384 N HA -0.016 4.742 4.740 0.030 0.000 0.192 384 N C 1.631 177.154 175.510 0.022 0.000 1.109 384 N CA -0.155 52.906 53.050 0.018 0.000 0.855 384 N CB 0.105 38.605 38.487 0.021 0.000 0.974 384 N HN -0.109 nan 8.380 nan 0.000 0.482 385 M N 1.886 121.497 119.600 0.018 0.000 2.086 385 M HA 0.053 4.550 4.480 0.030 0.000 0.261 385 M C 2.165 178.478 176.300 0.022 0.000 1.067 385 M CA 1.344 56.664 55.300 0.034 0.000 1.116 385 M CB -0.390 32.229 32.600 0.033 0.000 1.348 385 M HN 0.333 nan 8.290 nan 0.000 0.407 386 A N 0.870 123.693 122.820 0.005 0.000 1.845 386 A HA -0.081 4.257 4.320 0.030 0.000 0.215 386 A C -0.269 177.308 177.584 -0.011 0.000 1.195 386 A CA 1.796 53.826 52.037 -0.011 0.000 0.616 386 A CB -2.374 16.621 19.000 -0.009 0.000 0.832 386 A HN 0.484 nan 8.150 nan 0.000 0.443 387 P HA -0.158 nan 4.420 nan 0.000 0.217 387 P C 1.861 179.160 177.300 -0.002 0.000 1.150 387 P CA 0.871 63.979 63.100 0.014 0.000 0.832 387 P CB -0.213 31.513 31.700 0.044 0.000 0.787 388 L N -0.189 121.045 121.223 0.018 0.000 1.989 388 L HA -0.196 4.162 4.340 0.030 0.000 0.211 388 L C 2.291 179.152 176.870 -0.014 0.000 1.071 388 L CA 2.190 57.047 54.840 0.028 0.000 0.749 388 L CB -0.890 41.211 42.059 0.069 0.000 0.890 388 L HN 0.055 nan 8.230 nan 0.000 0.431 389 C N -0.033 119.250 119.300 -0.029 0.000 2.440 389 C HA -0.107 4.371 4.460 0.030 0.000 0.278 389 C C 2.473 177.370 174.990 -0.155 0.000 1.295 389 C CA 0.432 59.379 59.018 -0.119 0.000 1.738 389 C CB -0.755 26.888 27.740 -0.162 0.000 1.987 389 C HN 0.551 nan 8.230 nan 0.000 0.492 390 E N 1.208 121.333 120.200 -0.125 0.000 2.051 390 E HA -0.186 4.182 4.350 0.030 0.000 0.192 390 E C 2.391 178.828 176.600 -0.272 0.000 0.991 390 E CA 1.430 57.746 56.400 -0.140 0.000 0.799 390 E CB -0.257 29.397 29.700 -0.076 0.000 0.748 390 E HN 0.667 nan 8.360 nan 0.000 0.449 391 A N 1.272 123.865 122.820 -0.377 0.000 1.883 391 A HA -0.207 4.131 4.320 0.030 0.000 0.217 391 A C 2.200 179.403 177.584 -0.633 0.000 1.186 391 A CA 1.278 52.797 52.037 -0.864 0.000 0.624 391 A CB -0.689 17.937 19.000 -0.623 0.000 0.822 391 A HN 0.151 nan 8.150 nan 0.000 0.444 392 I N -0.490 119.900 120.570 -0.301 0.000 2.163 392 I HA -0.240 3.948 4.170 0.030 0.000 0.243 392 I C 2.382 178.413 176.117 -0.143 0.000 1.085 392 I CA 1.321 62.522 61.300 -0.165 0.000 1.347 392 I CB -0.423 37.516 38.000 -0.101 0.000 1.044 392 I HN 0.161 nan 8.210 nan 0.000 0.408 393 V N 1.178 120.995 119.914 -0.161 0.000 2.324 393 V HA -0.349 3.789 4.120 0.030 0.000 0.250 393 V C 2.656 178.704 176.094 -0.076 0.000 1.060 393 V CA 2.103 64.345 62.300 -0.096 0.000 1.042 393 V CB -1.016 30.748 31.823 -0.098 0.000 0.650 393 V HN 0.545 nan 8.190 nan 0.000 0.450 394 A N -0.003 122.725 122.820 -0.152 0.000 2.070 394 A HA -0.083 4.255 4.320 0.030 0.000 0.220 394 A C 2.173 179.772 177.584 0.025 0.000 1.159 394 A CA 1.862 53.858 52.037 -0.069 0.000 0.656 394 A CB -0.420 18.506 19.000 -0.123 0.000 0.800 394 A HN 0.763 nan 8.150 nan 0.000 0.453 395 V N -3.122 116.786 119.914 -0.010 0.000 3.660 395 V HA 0.334 4.472 4.120 0.030 0.000 0.276 395 V C 0.961 177.094 176.094 0.066 0.000 1.317 395 V CA -0.252 62.091 62.300 0.071 0.000 1.097 395 V CB -0.898 30.979 31.823 0.091 0.000 0.863 395 V HN 0.315 nan 8.190 nan 0.000 0.438 396 L N 0.000 121.256 121.223 0.054 0.000 2.949 396 L HA 0.000 4.358 4.340 0.030 0.000 0.249 396 L CA 0.000 54.884 54.840 0.074 0.000 0.813 396 L CB 0.000 42.112 42.059 0.088 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502