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 2qbt_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 ASSYSXNFGL 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.136 55.300 -0.274 0.000 0.988 1 M CB 0.000 32.306 32.600 -0.490 0.000 1.302 2 F N 1.926 121.874 119.950 -0.003 0.000 2.721 2 F HA 0.266 4.811 4.527 0.030 0.000 0.301 2 F C 2.216 178.014 175.800 -0.003 0.000 1.096 2 F CA 0.563 58.561 58.000 -0.003 0.000 1.308 2 F CB -0.426 38.573 39.000 -0.003 0.000 1.086 2 F HN 0.258 nan 8.300 nan 0.000 0.587 3 E N 1.088 121.368 120.200 0.132 0.000 2.204 3 E HA -0.208 4.160 4.350 0.030 0.000 0.195 3 E C 0.814 177.452 176.600 0.063 0.000 0.990 3 E CA 1.539 57.987 56.400 0.080 0.000 0.821 3 E CB -0.718 29.003 29.700 0.034 0.000 0.750 3 E HN 0.468 nan 8.360 nan 0.000 0.477 4 N N 1.205 119.943 118.700 0.064 0.000 2.236 4 N HA 0.068 4.826 4.740 0.030 0.000 0.196 4 N C 0.577 176.114 175.510 0.045 0.000 1.114 4 N CA -0.287 52.789 53.050 0.044 0.000 0.859 4 N CB -0.262 38.244 38.487 0.031 0.000 0.982 4 N HN 0.121 nan 8.380 nan 0.000 0.493 5 I N 2.252 122.860 120.570 0.064 0.000 2.683 5 I HA -0.040 4.148 4.170 0.030 0.000 0.286 5 I C 0.366 176.494 176.117 0.019 0.000 1.175 5 I CA 0.007 61.333 61.300 0.043 0.000 1.429 5 I CB 0.452 38.477 38.000 0.042 0.000 1.371 5 I HN 0.105 nan 8.210 nan 0.000 0.569 6 T N 3.783 118.342 114.554 0.008 0.000 2.856 6 T HA 0.563 4.931 4.350 0.030 0.000 0.292 6 T C 0.240 174.933 174.700 -0.012 0.000 0.980 6 T CA -1.044 61.055 62.100 -0.002 0.000 1.091 6 T CB 1.369 70.234 68.868 -0.004 0.000 0.936 6 T HN 0.678 nan 8.240 nan 0.000 0.503 7 A N 2.629 125.441 122.820 -0.013 0.000 2.531 7 A HA 0.562 4.899 4.320 0.030 0.000 0.236 7 A C 1.012 178.581 177.584 -0.026 0.000 1.062 7 A CA -0.308 51.716 52.037 -0.021 0.000 0.760 7 A CB -0.651 18.339 19.000 -0.018 0.000 0.995 7 A HN 1.446 nan 8.150 nan 0.000 0.501 8 A N 3.355 126.155 122.820 -0.033 0.000 2.483 8 A HA 0.501 4.838 4.320 0.030 0.000 0.238 8 A C -1.807 175.756 177.584 -0.035 0.000 1.070 8 A CA -0.831 51.183 52.037 -0.038 0.000 0.770 8 A CB -0.911 18.062 19.000 -0.045 0.000 1.008 8 A HN 0.733 nan 8.150 nan 0.000 0.497 9 P HA 0.253 nan 4.420 nan 0.000 0.264 9 P C 0.038 177.318 177.300 -0.034 0.000 1.183 9 P CA 0.550 63.629 63.100 -0.035 0.000 0.763 9 P CB 0.297 31.971 31.700 -0.042 0.000 0.807 10 A N 2.624 125.429 122.820 -0.026 0.000 2.565 10 A HA -0.014 4.324 4.320 0.030 0.000 0.237 10 A C 0.573 178.142 177.584 -0.025 0.000 1.053 10 A CA 0.093 52.117 52.037 -0.021 0.000 0.755 10 A CB -0.304 18.689 19.000 -0.012 0.000 0.980 10 A HN 0.548 nan 8.150 nan 0.000 0.506 11 D N 3.263 123.649 120.400 -0.023 0.000 2.346 11 D HA 0.169 4.827 4.640 0.030 0.000 0.260 11 D C -1.160 175.132 176.300 -0.013 0.000 1.252 11 D CA -1.518 52.467 54.000 -0.025 0.000 0.895 11 D CB 0.955 41.742 40.800 -0.021 0.000 1.097 11 D HN 0.285 nan 8.370 nan 0.000 0.489 12 P HA 0.016 nan 4.420 nan 0.000 0.231 12 P C 1.628 178.933 177.300 0.009 0.000 1.168 12 P CA 0.368 63.466 63.100 -0.004 0.000 0.779 12 P CB 0.517 32.208 31.700 -0.016 0.000 0.844 13 I N -0.581 119.989 120.570 -0.000 0.000 2.333 13 I HA -0.109 4.079 4.170 0.030 0.000 0.246 13 I C 2.456 178.583 176.117 0.017 0.000 1.106 13 I CA 0.810 62.116 61.300 0.009 0.000 1.411 13 I CB -0.414 37.589 38.000 0.005 0.000 1.082 13 I HN -0.114 nan 8.210 nan 0.000 0.420 14 L N 0.311 121.541 121.223 0.013 0.000 2.376 14 L HA 0.084 4.442 4.340 0.030 0.000 0.219 14 L C 1.000 177.889 176.870 0.031 0.000 1.133 14 L CA 1.062 55.912 54.840 0.017 0.000 0.816 14 L CB -0.228 41.836 42.059 0.007 0.000 0.933 14 L HN 0.527 nan 8.230 nan 0.000 0.449 15 G N -1.968 106.857 108.800 0.042 0.000 2.280 15 G HA2 -0.067 3.911 3.960 0.030 0.000 0.277 15 G HA3 -0.067 3.911 3.960 0.030 0.000 0.277 15 G C -0.059 174.897 174.900 0.094 0.000 1.288 15 G CA -0.393 44.740 45.100 0.056 0.000 1.075 15 G HN 0.033 nan 8.290 nan 0.000 0.480 16 L N -1.535 119.779 121.223 0.151 0.000 3.905 16 L HA -0.322 4.035 4.340 0.030 0.000 0.053 16 L C 3.252 180.212 176.870 0.149 0.000 4.067 16 L CA 4.590 59.546 54.840 0.193 0.000 0.968 16 L CB -1.744 40.390 42.059 0.126 0.000 3.354 16 L HN 2.499 nan 8.230 nan 0.000 0.831 17 A N -1.642 121.224 122.820 0.075 0.000 1.873 17 A HA -0.257 4.081 4.320 0.030 0.000 0.218 17 A C 1.770 179.402 177.584 0.079 0.000 1.193 17 A CA 2.433 54.503 52.037 0.056 0.000 0.629 17 A CB -0.784 18.232 19.000 0.028 0.000 0.826 17 A HN 0.786 nan 8.150 nan 0.000 0.447 18 D N -0.223 120.216 120.400 0.066 0.000 2.117 18 D HA -0.086 4.572 4.640 0.030 0.000 0.197 18 D C 1.966 178.303 176.300 0.061 0.000 0.987 18 D CA 1.009 55.039 54.000 0.051 0.000 0.829 18 D CB -0.311 40.513 40.800 0.040 0.000 0.961 18 D HN 0.461 nan 8.370 nan 0.000 0.460 19 L N -0.372 120.922 121.223 0.119 0.000 2.056 19 L HA -0.120 4.237 4.340 0.030 0.000 0.207 19 L C 2.317 179.267 176.870 0.134 0.000 1.078 19 L CA 0.566 55.514 54.840 0.181 0.000 0.749 19 L CB -0.338 41.906 42.059 0.308 0.000 0.901 19 L HN -0.033 nan 8.230 nan 0.000 0.433 20 F N 1.029 120.856 119.950 -0.205 0.000 2.102 20 F HA -0.260 4.284 4.527 0.029 0.000 0.298 20 F C 2.754 178.385 175.800 -0.282 0.000 1.105 20 F CA 1.615 59.221 58.000 -0.656 0.000 1.239 20 F CB -0.197 38.315 39.000 -0.814 0.000 0.991 20 F HN -0.140 nan 8.300 nan 0.000 0.474 21 R N 0.801 121.212 120.500 -0.150 0.000 2.094 21 R HA -0.163 4.195 4.340 0.030 0.000 0.239 21 R C 2.222 178.412 176.300 -0.183 0.000 1.137 21 R CA 1.910 57.915 56.100 -0.158 0.000 0.943 21 R CB -1.125 29.154 30.300 -0.034 0.000 0.850 21 R HN 0.321 nan 8.270 nan 0.000 0.433 22 A N 0.206 122.964 122.820 -0.103 0.000 2.172 22 A HA -0.057 4.281 4.320 0.030 0.000 0.216 22 A C 0.441 177.976 177.584 -0.082 0.000 1.154 22 A CA 0.636 52.632 52.037 -0.068 0.000 0.701 22 A CB -0.473 18.517 19.000 -0.016 0.000 0.789 22 A HN 0.386 nan 8.150 nan 0.000 0.465 23 D N 0.554 120.875 120.400 -0.132 0.000 2.401 23 D HA 0.037 4.695 4.640 0.030 0.000 0.254 23 D C 0.604 176.829 176.300 -0.125 0.000 1.192 23 D CA 0.063 54.007 54.000 -0.094 0.000 0.885 23 D CB 0.606 41.358 40.800 -0.080 0.000 1.147 23 D HN 0.288 nan 8.370 nan 0.000 0.478 24 E N 3.020 123.180 120.200 -0.067 0.000 2.358 24 E HA -0.045 4.323 4.350 0.030 0.000 0.195 24 E C 0.410 176.976 176.600 -0.057 0.000 1.010 24 E CA 0.358 56.721 56.400 -0.062 0.000 0.856 24 E CB 0.366 30.044 29.700 -0.038 0.000 0.795 24 E HN 0.391 nan 8.360 nan 0.000 0.504 25 R N 1.846 122.320 120.500 -0.044 0.000 2.490 25 R HA 0.141 4.499 4.340 0.030 0.000 0.280 25 R C -2.206 174.083 176.300 -0.019 0.000 1.077 25 R CA -1.333 54.757 56.100 -0.017 0.000 1.065 25 R CB 0.256 30.565 30.300 0.015 0.000 1.003 25 R HN -0.030 nan 8.270 nan 0.000 0.470 26 P HA 0.163 nan 4.420 nan 0.000 0.282 26 P C -0.703 176.627 177.300 0.050 0.000 1.259 26 P CA -0.641 62.470 63.100 0.018 0.000 0.826 26 P CB 1.210 32.917 31.700 0.013 0.000 1.064 27 G N 1.818 110.662 108.800 0.073 0.000 2.800 27 G HA2 0.318 4.296 3.960 0.030 0.000 0.340 27 G HA3 0.318 4.296 3.960 0.030 0.000 0.340 27 G C 0.032 175.005 174.900 0.120 0.000 1.089 27 G CA -0.658 44.487 45.100 0.074 0.000 1.144 27 G HN 0.457 nan 8.290 nan 0.000 0.461 28 K N 1.519 121.989 120.400 0.117 0.000 2.469 28 K HA 0.294 4.632 4.320 0.030 0.000 0.274 28 K C -0.670 176.148 176.600 0.365 0.000 0.983 28 K CA 0.146 56.569 56.287 0.227 0.000 0.974 28 K CB 1.053 33.554 32.500 0.003 0.000 0.913 28 K HN 0.263 nan 8.250 nan 0.000 0.493 29 I N 1.691 122.544 120.570 0.473 0.000 2.534 29 I HA 0.108 4.296 4.170 0.030 0.000 0.288 29 I C -0.878 175.301 176.117 0.104 0.000 1.077 29 I CA -0.957 60.508 61.300 0.275 0.000 1.051 29 I CB 1.996 40.090 38.000 0.156 0.000 1.234 29 I HN 0.640 nan 8.210 nan 0.000 0.425 30 N N 6.929 125.425 118.700 -0.340 0.000 2.589 30 N HA 0.373 5.131 4.740 0.030 0.000 0.232 30 N C -0.021 175.326 175.510 -0.272 0.000 1.015 30 N CA -0.201 52.472 53.050 -0.629 0.000 0.931 30 N CB 0.919 38.575 38.487 -1.385 0.000 1.150 30 N HN 0.611 nan 8.380 nan 0.000 0.512 31 L N 1.358 122.517 121.223 -0.108 0.000 2.700 31 L HA 0.336 4.694 4.340 0.030 0.000 0.234 31 L C 1.718 178.582 176.870 -0.010 0.000 1.156 31 L CA -0.072 54.731 54.840 -0.061 0.000 0.946 31 L CB 0.452 42.488 42.059 -0.038 0.000 1.216 31 L HN 0.466 nan 8.230 nan 0.000 0.493 32 G N 0.590 109.371 108.800 -0.032 0.000 2.986 32 G HA2 0.062 4.040 3.960 0.030 0.000 0.213 32 G HA3 0.062 4.040 3.960 0.030 0.000 0.213 32 G C 1.002 175.902 174.900 -0.001 0.000 1.156 32 G CA -0.248 44.858 45.100 0.010 0.000 0.763 32 G HN 0.209 nan 8.290 nan 0.000 0.547 33 I N 0.152 120.691 120.570 -0.052 0.000 2.872 33 I HA 0.282 4.469 4.170 0.030 0.000 0.291 33 I C 1.080 177.248 176.117 0.085 0.000 1.216 33 I CA 0.462 61.737 61.300 -0.042 0.000 1.424 33 I CB 0.652 38.580 38.000 -0.120 0.000 1.351 33 I HN -0.037 nan 8.210 nan 0.000 0.592 34 G N 5.542 114.391 108.800 0.082 0.000 2.838 34 G HA2 0.265 4.243 3.960 0.030 0.000 0.210 34 G HA3 0.265 4.243 3.960 0.030 0.000 0.210 34 G C 0.590 175.586 174.900 0.161 0.000 1.153 34 G CA 0.594 45.827 45.100 0.223 0.000 0.778 34 G HN 0.815 nan 8.290 nan 0.000 0.539 35 V N -3.004 116.894 119.914 -0.027 0.000 3.096 35 V HA 0.688 4.826 4.120 0.030 0.000 0.319 35 V C -0.079 176.013 176.094 -0.003 0.000 1.082 35 V CA -2.086 60.152 62.300 -0.104 0.000 1.022 35 V CB 1.381 32.877 31.823 -0.544 0.000 1.103 35 V HN 0.166 nan 8.190 nan 0.000 0.455 36 Y N 1.628 121.959 120.300 0.052 0.000 2.411 36 Y HA 0.482 5.049 4.550 0.028 0.000 0.333 36 Y C 0.348 176.268 175.900 0.034 0.000 1.186 36 Y CA 0.258 58.389 58.100 0.052 0.000 1.381 36 Y CB 0.610 39.186 38.460 0.192 0.000 1.273 36 Y HN 0.759 nan 8.280 nan 0.000 0.546 37 K N 4.700 124.584 120.400 -0.860 0.000 2.371 37 K HA 0.214 4.552 4.320 0.030 0.000 0.251 37 K C -1.069 174.966 176.600 -0.941 0.000 0.934 37 K CA -1.059 54.853 56.287 -0.626 0.000 0.798 37 K CB 1.442 33.740 32.500 -0.337 0.000 1.204 37 K HN 0.773 nan 8.250 nan 0.000 0.427 38 D N 0.665 120.840 120.400 -0.375 0.000 2.478 38 D HA -0.064 4.593 4.640 0.030 0.000 0.274 38 D C 1.011 177.244 176.300 -0.112 0.000 1.234 38 D CA -0.213 53.703 54.000 -0.140 0.000 1.069 38 D CB 0.414 41.275 40.800 0.102 0.000 1.113 38 D HN 0.545 nan 8.370 nan 0.000 0.571 39 E N -0.748 119.437 120.200 -0.025 0.000 2.333 39 E HA -0.185 4.182 4.350 0.030 0.000 0.198 39 E C 1.308 177.895 176.600 -0.021 0.000 1.007 39 E CA 1.663 58.050 56.400 -0.022 0.000 0.845 39 E CB -1.009 28.695 29.700 0.007 0.000 0.766 39 E HN 0.604 nan 8.360 nan 0.000 0.507 40 T N -3.507 111.038 114.554 -0.015 0.000 3.086 40 T HA 0.399 4.767 4.350 0.030 0.000 0.250 40 T C 1.387 176.075 174.700 -0.020 0.000 1.074 40 T CA 0.475 62.570 62.100 -0.008 0.000 0.988 40 T CB 0.078 68.950 68.868 0.007 0.000 0.988 40 T HN 0.361 nan 8.240 nan 0.000 0.530 41 G N 1.303 110.073 108.800 -0.050 0.000 2.132 41 G HA2 -0.203 3.775 3.960 0.030 0.000 0.234 41 G HA3 -0.203 3.775 3.960 0.030 0.000 0.234 41 G C -0.158 174.710 174.900 -0.055 0.000 0.989 41 G CA 0.074 45.136 45.100 -0.064 0.000 0.676 41 G HN 0.681 nan 8.290 nan 0.000 0.522 42 K N -0.248 120.129 120.400 -0.038 0.000 2.185 42 K HA 0.665 5.002 4.320 0.030 0.000 0.240 42 K C -0.499 176.106 176.600 0.008 0.000 0.983 42 K CA -0.606 55.677 56.287 -0.007 0.000 0.873 42 K CB 1.550 34.063 32.500 0.022 0.000 1.118 42 K HN 0.020 nan 8.250 nan 0.000 0.441 43 T N 3.772 118.352 114.554 0.043 0.000 3.154 43 T HA 0.232 4.600 4.350 0.030 0.000 0.381 43 T C -2.154 172.644 174.700 0.163 0.000 1.368 43 T CA -1.303 60.869 62.100 0.120 0.000 1.155 43 T CB 0.401 69.302 68.868 0.056 0.000 1.120 43 T HN 0.430 nan 8.240 nan 0.000 0.570 44 P HA 0.363 nan 4.420 nan 0.000 0.276 44 P C -0.309 177.099 177.300 0.180 0.000 1.252 44 P CA -0.512 62.679 63.100 0.153 0.000 0.802 44 P CB 0.808 32.590 31.700 0.137 0.000 1.035 45 V N 1.914 121.916 119.914 0.147 0.000 2.555 45 V HA -0.013 4.125 4.120 0.030 0.000 0.286 45 V C 0.982 177.158 176.094 0.136 0.000 1.044 45 V CA -0.395 61.995 62.300 0.150 0.000 1.026 45 V CB 0.097 31.995 31.823 0.126 0.000 0.981 45 V HN 0.363 nan 8.190 nan 0.000 0.480 46 L N 4.671 125.982 121.223 0.146 0.000 2.485 46 L HA 0.075 4.433 4.340 0.030 0.000 0.275 46 L C 1.764 178.699 176.870 0.108 0.000 1.207 46 L CA 0.991 55.907 54.840 0.126 0.000 0.855 46 L CB 0.384 42.534 42.059 0.151 0.000 1.114 46 L HN 0.807 nan 8.230 nan 0.000 0.485 47 T N 0.083 114.687 114.554 0.085 0.000 2.746 47 T HA -0.186 4.182 4.350 0.030 0.000 0.267 47 T C 1.899 176.646 174.700 0.078 0.000 1.039 47 T CA 1.722 63.864 62.100 0.071 0.000 1.142 47 T CB -0.131 68.767 68.868 0.051 0.000 0.866 47 T HN 0.866 nan 8.240 nan 0.000 0.444 48 S N 1.378 117.135 115.700 0.095 0.000 2.370 48 S HA -0.125 4.362 4.470 0.030 0.000 0.226 48 S C 2.157 176.816 174.600 0.099 0.000 1.033 48 S CA 1.259 59.523 58.200 0.107 0.000 1.011 48 S CB -1.037 62.267 63.200 0.173 0.000 0.852 48 S HN 0.317 nan 8.310 nan 0.000 0.457 49 V N 2.313 122.300 119.914 0.122 0.000 2.307 49 V HA -0.122 4.016 4.120 0.030 0.000 0.245 49 V C 2.865 179.004 176.094 0.076 0.000 1.045 49 V CA 1.794 64.153 62.300 0.097 0.000 1.024 49 V CB -0.638 31.262 31.823 0.129 0.000 0.651 49 V HN 0.388 nan 8.190 nan 0.000 0.449 50 K N 0.478 120.930 120.400 0.086 0.000 2.063 50 K HA -0.182 4.156 4.320 0.030 0.000 0.208 50 K C 2.136 178.780 176.600 0.074 0.000 1.048 50 K CA 1.493 57.828 56.287 0.081 0.000 0.928 50 K CB -0.386 32.159 32.500 0.075 0.000 0.713 50 K HN 0.472 nan 8.250 nan 0.000 0.442 51 K N 0.296 120.735 120.400 0.066 0.000 2.057 51 K HA -0.086 4.252 4.320 0.030 0.000 0.207 51 K C 2.221 178.867 176.600 0.075 0.000 1.049 51 K CA 1.283 57.607 56.287 0.063 0.000 0.931 51 K CB -0.171 32.355 32.500 0.043 0.000 0.714 51 K HN 0.107 nan 8.250 nan 0.000 0.440 52 A N 1.732 124.583 122.820 0.052 0.000 1.902 52 A HA -0.212 4.125 4.320 0.030 0.000 0.217 52 A C 1.916 179.545 177.584 0.075 0.000 1.181 52 A CA 1.531 53.594 52.037 0.044 0.000 0.623 52 A CB -0.393 18.592 19.000 -0.024 0.000 0.818 52 A HN 0.296 nan 8.150 nan 0.000 0.443 53 E N -1.024 119.210 120.200 0.056 0.000 2.110 53 E HA -0.249 4.119 4.350 0.030 0.000 0.193 53 E C 2.226 178.893 176.600 0.110 0.000 0.988 53 E CA 1.311 57.767 56.400 0.093 0.000 0.804 53 E CB -0.111 29.678 29.700 0.148 0.000 0.745 53 E HN 0.691 nan 8.360 nan 0.000 0.458 54 Q N 0.381 120.243 119.800 0.103 0.000 2.050 54 Q HA -0.220 4.138 4.340 0.030 0.000 0.202 54 Q C 1.804 177.861 176.000 0.096 0.000 0.980 54 Q CA 1.564 57.420 55.803 0.089 0.000 0.840 54 Q CB -0.521 28.269 28.738 0.085 0.000 0.898 54 Q HN 0.434 nan 8.270 nan 0.000 0.424 55 Y N -0.043 120.261 120.300 0.006 0.000 2.181 55 Y HA -0.187 4.378 4.550 0.025 0.000 0.288 55 Y C 1.659 177.556 175.900 -0.004 0.000 1.146 55 Y CA 1.705 59.804 58.100 -0.002 0.000 1.164 55 Y CB 0.021 38.474 38.460 -0.011 0.000 0.982 55 Y HN 0.146 nan 8.280 nan 0.000 0.515 56 L N -0.907 120.340 121.223 0.040 0.000 2.056 56 L HA -0.203 4.155 4.340 0.030 0.000 0.207 56 L C 2.380 179.218 176.870 -0.055 0.000 1.078 56 L CA 0.968 55.791 54.840 -0.028 0.000 0.749 56 L CB -0.748 41.331 42.059 0.034 0.000 0.901 56 L HN 0.307 nan 8.230 nan 0.000 0.433 57 L N 0.192 121.410 121.223 -0.009 0.000 2.042 57 L HA -0.225 4.132 4.340 0.030 0.000 0.210 57 L C 2.361 179.190 176.870 -0.068 0.000 1.076 57 L CA 1.838 56.667 54.840 -0.019 0.000 0.749 57 L CB -0.433 41.630 42.059 0.007 0.000 0.893 57 L HN 0.218 nan 8.230 nan 0.000 0.432 58 E N -0.973 119.160 120.200 -0.110 0.000 2.107 58 E HA -0.117 4.251 4.350 0.030 0.000 0.191 58 E C 1.536 178.021 176.600 -0.191 0.000 0.982 58 E CA 1.167 57.484 56.400 -0.139 0.000 0.809 58 E CB -0.028 29.587 29.700 -0.142 0.000 0.756 58 E HN 0.618 nan 8.360 nan 0.000 0.459 59 N N 0.395 118.924 118.700 -0.285 0.000 2.332 59 N HA -0.023 4.735 4.740 0.030 0.000 0.190 59 N C 0.004 175.411 175.510 -0.171 0.000 1.117 59 N CA -0.010 52.866 53.050 -0.290 0.000 0.883 59 N CB 0.673 38.836 38.487 -0.540 0.000 1.089 59 N HN 0.099 nan 8.380 nan 0.000 0.480 60 E N 1.661 121.782 120.200 -0.130 0.000 2.417 60 E HA -0.011 4.356 4.350 0.030 0.000 0.261 60 E C 0.626 177.188 176.600 -0.063 0.000 1.000 60 E CA 0.322 56.676 56.400 -0.076 0.000 0.919 60 E CB 0.618 30.290 29.700 -0.048 0.000 0.955 60 E HN 0.179 nan 8.360 nan 0.000 0.455 61 T N 0.174 114.697 114.554 -0.051 0.000 3.044 61 T HA 0.154 4.522 4.350 0.030 0.000 0.260 61 T C 0.405 175.082 174.700 -0.038 0.000 1.019 61 T CA -0.147 61.927 62.100 -0.043 0.000 0.921 61 T CB 0.698 69.543 68.868 -0.038 0.000 1.053 61 T HN 0.307 nan 8.240 nan 0.000 0.533 62 T N 0.362 114.893 114.554 -0.039 0.000 2.840 62 T HA 0.447 4.815 4.350 0.030 0.000 0.317 62 T C -1.104 173.564 174.700 -0.053 0.000 1.401 62 T CA -0.731 61.342 62.100 -0.044 0.000 1.028 62 T CB 1.600 70.446 68.868 -0.037 0.000 1.317 62 T HN -0.170 nan 8.240 nan 0.000 0.495 63 K N 2.275 122.630 120.400 -0.074 0.000 2.498 63 K HA 0.215 4.552 4.320 0.030 0.000 0.207 63 K C 0.432 176.943 176.600 -0.148 0.000 1.033 63 K CA -0.428 55.801 56.287 -0.097 0.000 1.138 63 K CB -0.297 32.138 32.500 -0.110 0.000 0.860 63 K HN 0.493 nan 8.250 nan 0.000 0.490 64 N N 1.210 119.843 118.700 -0.113 0.000 2.294 64 N HA -0.153 4.605 4.740 0.030 0.000 0.248 64 N C -0.574 174.890 175.510 -0.076 0.000 1.242 64 N CA 0.314 53.295 53.050 -0.116 0.000 0.848 64 N CB 0.169 38.640 38.487 -0.026 0.000 1.084 64 N HN -0.035 nan 8.380 nan 0.000 0.457 65 Y N 2.037 122.337 120.300 0.000 0.000 2.904 65 Y HA -0.070 4.500 4.550 0.034 0.000 0.336 65 Y C 0.941 176.842 175.900 0.002 0.000 1.263 65 Y CA 0.304 58.406 58.100 0.003 0.000 1.547 65 Y CB 0.114 38.577 38.460 0.005 0.000 1.272 65 Y HN 0.310 nan 8.280 nan 0.000 0.596 66 L N 2.546 123.874 121.223 0.175 0.000 2.472 66 L HA 0.291 4.649 4.340 0.030 0.000 0.260 66 L C 1.315 178.246 176.870 0.103 0.000 1.209 66 L CA -0.319 54.583 54.840 0.103 0.000 0.817 66 L CB 0.075 42.170 42.059 0.060 0.000 1.106 66 L HN 0.823 nan 8.230 nan 0.000 0.479 67 G N 0.167 109.009 108.800 0.070 0.000 2.664 67 G HA2 0.172 4.150 3.960 0.030 0.000 0.242 67 G HA3 0.172 4.150 3.960 0.030 0.000 0.242 67 G C 0.965 175.890 174.900 0.042 0.000 1.225 67 G CA -0.447 44.683 45.100 0.050 0.000 0.849 67 G HN 0.678 nan 8.290 nan 0.000 0.581 68 I N 0.329 120.902 120.570 0.005 0.000 2.248 68 I HA -0.188 4.000 4.170 0.030 0.000 0.248 68 I C 2.095 178.222 176.117 0.018 0.000 1.107 68 I CA 1.747 63.029 61.300 -0.029 0.000 1.373 68 I CB -0.092 37.849 38.000 -0.099 0.000 1.055 68 I HN 0.599 nan 8.210 nan 0.000 0.418 69 D N 0.307 120.747 120.400 0.066 0.000 2.340 69 D HA 0.180 4.838 4.640 0.030 0.000 0.220 69 D C 1.074 177.470 176.300 0.160 0.000 1.039 69 D CA 0.775 54.874 54.000 0.165 0.000 0.866 69 D CB -0.234 40.775 40.800 0.347 0.000 0.913 69 D HN 0.388 nan 8.370 nan 0.000 0.523 70 G N 0.709 109.568 108.800 0.098 0.000 2.568 70 G HA2 -0.229 3.749 3.960 0.030 0.000 0.222 70 G HA3 -0.229 3.749 3.960 0.030 0.000 0.222 70 G C -0.438 174.493 174.900 0.052 0.000 1.321 70 G CA -0.346 44.779 45.100 0.042 0.000 0.893 70 G HN 0.308 nan 8.290 nan 0.000 0.569 71 I N 2.664 123.240 120.570 0.010 0.000 2.517 71 I HA 0.171 4.359 4.170 0.030 0.000 0.285 71 I C -0.966 175.222 176.117 0.118 0.000 1.106 71 I CA -1.437 59.890 61.300 0.045 0.000 1.402 71 I CB 1.452 39.455 38.000 0.004 0.000 1.399 71 I HN 0.287 nan 8.210 nan 0.000 0.535 72 P HA -0.219 nan 4.420 nan 0.000 0.216 72 P C 1.437 178.778 177.300 0.069 0.000 1.153 72 P CA 1.062 64.209 63.100 0.079 0.000 0.858 72 P CB 0.285 32.016 31.700 0.051 0.000 0.789 73 E N -1.020 119.213 120.200 0.055 0.000 2.085 73 E HA -0.213 4.154 4.350 0.030 0.000 0.194 73 E C 1.763 178.378 176.600 0.024 0.000 0.994 73 E CA 1.131 57.545 56.400 0.023 0.000 0.801 73 E CB -1.171 28.533 29.700 0.007 0.000 0.743 73 E HN 0.157 nan 8.360 nan 0.000 0.453 74 F N 0.188 120.082 119.950 -0.092 0.000 2.095 74 F HA -0.092 4.452 4.527 0.029 0.000 0.298 74 F C 2.056 177.814 175.800 -0.070 0.000 1.104 74 F CA 2.194 60.119 58.000 -0.126 0.000 1.232 74 F CB -0.755 38.170 39.000 -0.125 0.000 0.987 74 F HN 0.125 nan 8.300 nan 0.000 0.475 75 G N 0.165 109.034 108.800 0.115 0.000 2.421 75 G HA2 -0.247 3.731 3.960 0.030 0.000 0.216 75 G HA3 -0.247 3.731 3.960 0.030 0.000 0.216 75 G C 1.825 176.680 174.900 -0.075 0.000 1.171 75 G CA 0.788 45.902 45.100 0.024 0.000 0.775 75 G HN 0.322 nan 8.290 nan 0.000 0.543 76 R N -0.585 119.883 120.500 -0.054 0.000 2.073 76 R HA -0.057 4.301 4.340 0.030 0.000 0.234 76 R C 2.728 178.969 176.300 -0.099 0.000 1.134 76 R CA 1.398 57.463 56.100 -0.059 0.000 0.952 76 R CB -0.726 29.552 30.300 -0.038 0.000 0.850 76 R HN 0.392 nan 8.270 nan 0.000 0.433 77 C N -0.143 119.067 119.300 -0.151 0.000 2.425 77 C HA -0.073 4.405 4.460 0.030 0.000 0.277 77 C C 2.725 177.584 174.990 -0.218 0.000 1.280 77 C CA 0.964 59.871 59.018 -0.185 0.000 1.744 77 C CB -0.825 26.770 27.740 -0.243 0.000 1.989 77 C HN 0.546 nan 8.230 nan 0.000 0.491 78 T N 0.616 114.983 114.554 -0.312 0.000 2.674 78 T HA -0.226 4.142 4.350 0.030 0.000 0.265 78 T C 1.841 176.403 174.700 -0.230 0.000 1.039 78 T CA 1.527 63.462 62.100 -0.275 0.000 1.150 78 T CB -0.331 68.317 68.868 -0.366 0.000 0.864 78 T HN 0.643 nan 8.240 nan 0.000 0.427 79 Q N 0.348 120.054 119.800 -0.156 0.000 2.124 79 Q HA -0.136 4.222 4.340 0.030 0.000 0.202 79 Q C 2.401 178.361 176.000 -0.067 0.000 0.977 79 Q CA 1.248 57.007 55.803 -0.074 0.000 0.850 79 Q CB -0.131 28.657 28.738 0.084 0.000 0.901 79 Q HN 0.609 nan 8.270 nan 0.000 0.429 80 E N 0.754 120.914 120.200 -0.066 0.000 2.077 80 E HA -0.176 4.192 4.350 0.030 0.000 0.193 80 E C 1.998 178.540 176.600 -0.097 0.000 0.989 80 E CA 0.548 56.919 56.400 -0.048 0.000 0.800 80 E CB 0.022 29.696 29.700 -0.042 0.000 0.746 80 E HN 0.314 nan 8.360 nan 0.000 0.452 81 L N 0.533 121.674 121.223 -0.136 0.000 2.042 81 L HA -0.224 4.134 4.340 0.030 0.000 0.210 81 L C 2.503 179.194 176.870 -0.299 0.000 1.076 81 L CA 0.978 55.728 54.840 -0.150 0.000 0.749 81 L CB -0.244 41.760 42.059 -0.093 0.000 0.893 81 L HN 0.284 nan 8.230 nan 0.000 0.432 82 L N -1.967 118.962 121.223 -0.490 0.000 2.068 82 L HA -0.148 4.210 4.340 0.030 0.000 0.204 82 L C 2.026 178.472 176.870 -0.706 0.000 1.076 82 L CA 1.178 55.512 54.840 -0.843 0.000 0.753 82 L CB -0.260 41.000 42.059 -1.331 0.000 0.910 82 L HN 0.169 nan 8.230 nan 0.000 0.439 83 F N -0.590 119.256 119.950 -0.174 0.000 2.717 83 F HA 0.417 4.963 4.527 0.030 0.000 0.297 83 F C 1.181 176.920 175.800 -0.101 0.000 1.113 83 F CA 0.043 57.962 58.000 -0.135 0.000 1.319 83 F CB -0.108 38.826 39.000 -0.109 0.000 1.097 83 F HN 0.047 nan 8.300 nan 0.000 0.595 84 G N 1.535 110.360 108.800 0.043 0.000 2.788 84 G HA2 -0.194 3.784 3.960 0.030 0.000 0.686 84 G HA3 -0.194 3.784 3.960 0.030 0.000 0.686 84 G C -0.517 174.398 174.900 0.026 0.000 1.147 84 G CA -1.035 44.074 45.100 0.016 0.000 0.755 84 G HN 0.199 nan 8.290 nan 0.000 0.634 85 K N 0.669 121.072 120.400 0.005 0.000 2.484 85 K HA 0.419 4.757 4.320 0.030 0.000 0.280 85 K C 1.598 178.200 176.600 0.003 0.000 1.013 85 K CA 1.447 57.735 56.287 0.002 0.000 1.029 85 K CB 0.002 32.499 32.500 -0.005 0.000 0.902 85 K HN 2.359 nan 8.250 nan 0.000 0.481 86 G N 2.175 110.975 108.800 0.001 0.000 2.148 86 G HA2 -0.302 3.676 3.960 0.030 0.000 0.254 86 G HA3 -0.302 3.676 3.960 0.030 0.000 0.254 86 G C 0.092 174.988 174.900 -0.006 0.000 0.981 86 G CA 0.517 45.614 45.100 -0.005 0.000 0.670 86 G HN 0.703 nan 8.290 nan 0.000 0.528 87 S N 0.038 115.740 115.700 0.003 0.000 2.552 87 S HA 0.499 4.987 4.470 0.030 0.000 0.289 87 S C 1.970 176.544 174.600 -0.044 0.000 1.304 87 S CA 0.692 58.886 58.200 -0.009 0.000 1.063 87 S CB 0.840 64.054 63.200 0.023 0.000 0.848 87 S HN 1.693 nan 8.310 nan 0.000 0.499 88 A N 5.189 127.976 122.820 -0.056 0.000 1.940 88 A HA -0.056 4.281 4.320 0.030 0.000 0.219 88 A C 1.997 179.521 177.584 -0.101 0.000 1.176 88 A CA 1.461 53.458 52.037 -0.066 0.000 0.631 88 A CB -0.711 18.255 19.000 -0.057 0.000 0.814 88 A HN 0.807 nan 8.150 nan 0.000 0.446 89 L N -0.380 120.744 121.223 -0.165 0.000 2.079 89 L HA -0.178 4.179 4.340 0.030 0.000 0.210 89 L C 2.378 179.128 176.870 -0.200 0.000 1.081 89 L CA 1.643 56.329 54.840 -0.256 0.000 0.752 89 L CB -0.443 41.290 42.059 -0.543 0.000 0.896 89 L HN 0.429 nan 8.230 nan 0.000 0.433 90 I N -1.286 119.201 120.570 -0.139 0.000 2.277 90 I HA -0.235 3.952 4.170 0.030 0.000 0.243 90 I C 2.219 178.301 176.117 -0.057 0.000 1.094 90 I CA 1.077 62.334 61.300 -0.071 0.000 1.393 90 I CB -0.351 37.641 38.000 -0.012 0.000 1.078 90 I HN 0.291 nan 8.210 nan 0.000 0.417 91 N N 1.185 119.855 118.700 -0.050 0.000 2.149 91 N HA -0.212 4.546 4.740 0.030 0.000 0.188 91 N C 1.166 176.651 175.510 -0.043 0.000 1.019 91 N CA 1.519 54.545 53.050 -0.039 0.000 0.857 91 N CB -0.107 38.360 38.487 -0.033 0.000 0.997 91 N HN 0.205 nan 8.380 nan 0.000 0.426 92 D N 0.214 120.581 120.400 -0.055 0.000 2.340 92 D HA 0.032 4.690 4.640 0.030 0.000 0.220 92 D C -0.051 176.217 176.300 -0.053 0.000 1.039 92 D CA 0.217 54.186 54.000 -0.051 0.000 0.866 92 D CB 0.000 40.767 40.800 -0.055 0.000 0.913 92 D HN 0.297 nan 8.370 nan 0.000 0.523 93 K N -0.142 120.221 120.400 -0.061 0.000 3.096 93 K HA -0.244 4.094 4.320 0.030 0.000 0.266 93 K C 0.732 177.288 176.600 -0.073 0.000 1.043 93 K CA 0.241 56.490 56.287 -0.063 0.000 0.758 93 K CB -1.174 31.300 32.500 -0.044 0.000 1.260 93 K HN 0.211 nan 8.250 nan 0.000 0.481 94 R N -0.180 120.263 120.500 -0.095 0.000 2.317 94 R HA 0.179 4.537 4.340 0.030 0.000 0.208 94 R C 0.534 176.765 176.300 -0.114 0.000 0.914 94 R CA 0.634 56.676 56.100 -0.096 0.000 1.060 94 R CB 0.622 30.856 30.300 -0.110 0.000 1.015 94 R HN 0.302 nan 8.270 nan 0.000 0.498 95 A N 1.099 123.840 122.820 -0.132 0.000 2.355 95 A HA 0.650 4.988 4.320 0.030 0.000 0.317 95 A C -0.693 176.779 177.584 -0.187 0.000 1.094 95 A CA -0.789 51.176 52.037 -0.120 0.000 0.764 95 A CB 1.231 20.194 19.000 -0.061 0.000 1.230 95 A HN -0.019 nan 8.150 nan 0.000 0.448 96 R N 0.935 121.249 120.500 -0.310 0.000 2.621 96 R HA 0.679 5.037 4.340 0.030 0.000 0.292 96 R C -1.263 174.702 176.300 -0.557 0.000 0.969 96 R CA -0.389 55.300 56.100 -0.685 0.000 0.887 96 R CB 1.915 31.332 30.300 -1.472 0.000 1.180 96 R HN 0.703 nan 8.270 nan 0.000 0.450 97 T N 1.179 115.509 114.554 -0.373 0.000 2.812 97 T HA 0.587 4.955 4.350 0.030 0.000 0.282 97 T C -0.580 174.265 174.700 0.243 0.000 0.990 97 T CA -0.559 61.535 62.100 -0.011 0.000 0.960 97 T CB 1.769 70.656 68.868 0.032 0.000 0.948 97 T HN 0.597 nan 8.240 nan 0.000 0.438 98 A N 3.267 126.336 122.820 0.415 0.000 2.276 98 A HA 0.553 4.890 4.320 0.030 0.000 0.316 98 A C 0.211 177.987 177.584 0.320 0.000 1.229 98 A CA -0.698 51.580 52.037 0.402 0.000 0.851 98 A CB 0.621 19.808 19.000 0.312 0.000 1.165 98 A HN 0.797 nan 8.150 nan 0.000 0.513 99 Q N 1.801 121.774 119.800 0.289 0.000 2.311 99 Q HA 0.367 4.725 4.340 0.030 0.000 0.272 99 Q C -0.088 175.985 176.000 0.122 0.000 1.012 99 Q CA 0.553 56.467 55.803 0.186 0.000 0.891 99 Q CB 0.457 29.098 28.738 -0.162 0.000 1.201 99 Q HN 0.826 nan 8.270 nan 0.000 0.391 100 T N 0.707 115.315 114.554 0.090 0.000 2.901 100 T HA 0.568 4.936 4.350 0.030 0.000 0.293 100 T C -2.716 171.919 174.700 -0.110 0.000 1.084 100 T CA -2.093 60.034 62.100 0.045 0.000 1.008 100 T CB 1.757 70.697 68.868 0.120 0.000 1.170 100 T HN 0.478 nan 8.240 nan 0.000 0.509 101 P HA 0.394 nan 4.420 nan 0.000 0.256 101 P C 0.756 177.991 177.300 -0.108 0.000 1.688 101 P CA 0.755 63.707 63.100 -0.247 0.000 1.162 101 P CB -0.524 30.920 31.700 -0.427 0.000 1.870 102 G N 2.683 111.455 108.800 -0.046 0.000 2.795 102 G HA2 -0.134 3.844 3.960 0.030 0.000 0.664 102 G HA3 -0.134 3.844 3.960 0.030 0.000 0.664 102 G C 0.941 175.841 174.900 0.000 0.000 1.381 102 G CA -0.501 44.593 45.100 -0.010 0.000 0.853 102 G HN 0.439 nan 8.290 nan 0.000 0.545 103 G N -1.212 107.567 108.800 -0.035 0.000 2.422 103 G HA2 0.023 4.001 3.960 0.030 0.000 0.218 103 G HA3 0.023 4.001 3.960 0.030 0.000 0.218 103 G C 1.868 176.785 174.900 0.028 0.000 1.146 103 G CA 2.444 47.520 45.100 -0.040 0.000 0.769 103 G HN 1.286 nan 8.290 nan 0.000 0.547 104 T N 0.982 115.567 114.554 0.052 0.000 2.708 104 T HA -0.043 4.325 4.350 0.030 0.000 0.266 104 T C 2.523 177.284 174.700 0.102 0.000 1.037 104 T CA 1.429 63.615 62.100 0.143 0.000 1.146 104 T CB -0.620 68.366 68.868 0.197 0.000 0.865 104 T HN 0.351 nan 8.240 nan 0.000 0.435 105 G N 1.197 110.033 108.800 0.060 0.000 2.440 105 G HA2 -0.100 3.878 3.960 0.030 0.000 0.218 105 G HA3 -0.100 3.878 3.960 0.030 0.000 0.218 105 G C 1.831 176.809 174.900 0.130 0.000 1.154 105 G CA 0.976 46.114 45.100 0.063 0.000 0.767 105 G HN 0.589 nan 8.290 nan 0.000 0.552 106 A N 0.498 123.389 122.820 0.119 0.000 1.902 106 A HA 0.096 4.433 4.320 0.030 0.000 0.217 106 A C 2.445 180.139 177.584 0.183 0.000 1.181 106 A CA 1.325 53.454 52.037 0.153 0.000 0.623 106 A CB -0.392 18.686 19.000 0.129 0.000 0.818 106 A HN 0.361 nan 8.150 nan 0.000 0.443 107 L N -1.106 120.226 121.223 0.181 0.000 2.083 107 L HA -0.172 4.186 4.340 0.030 0.000 0.209 107 L C 2.739 179.746 176.870 0.228 0.000 1.083 107 L CA 1.670 56.649 54.840 0.232 0.000 0.752 107 L CB -0.388 41.794 42.059 0.206 0.000 0.899 107 L HN 0.402 nan 8.230 nan 0.000 0.433 108 R N 0.178 120.778 120.500 0.166 0.000 2.075 108 R HA -0.100 4.258 4.340 0.030 0.000 0.232 108 R C 2.026 178.441 176.300 0.192 0.000 1.126 108 R CA 1.634 57.828 56.100 0.157 0.000 0.963 108 R CB -0.926 29.448 30.300 0.123 0.000 0.858 108 R HN 0.089 nan 8.270 nan 0.000 0.435 109 V N 1.154 121.191 119.914 0.205 0.000 2.343 109 V HA -0.219 3.919 4.120 0.030 0.000 0.247 109 V C 2.399 178.637 176.094 0.240 0.000 1.051 109 V CA 1.981 64.401 62.300 0.200 0.000 1.036 109 V CB -1.037 30.902 31.823 0.194 0.000 0.654 109 V HN 0.559 nan 8.190 nan 0.000 0.451 110 A N -0.022 122.954 122.820 0.259 0.000 1.883 110 A HA -0.162 4.175 4.320 0.030 0.000 0.217 110 A C 2.445 180.235 177.584 0.343 0.000 1.186 110 A CA 2.285 54.516 52.037 0.323 0.000 0.624 110 A CB -0.873 18.308 19.000 0.301 0.000 0.822 110 A HN 0.582 nan 8.150 nan 0.000 0.444 111 A N -0.055 122.950 122.820 0.309 0.000 1.877 111 A HA -0.207 4.131 4.320 0.030 0.000 0.216 111 A C 1.823 179.522 177.584 0.191 0.000 1.186 111 A CA 1.981 54.184 52.037 0.276 0.000 0.620 111 A CB -0.670 18.537 19.000 0.344 0.000 0.822 111 A HN 0.466 nan 8.150 nan 0.000 0.443 112 D N -1.123 119.389 120.400 0.186 0.000 2.117 112 D HA -0.129 4.528 4.640 0.030 0.000 0.197 112 D C 1.636 178.020 176.300 0.140 0.000 0.987 112 D CA 1.364 55.445 54.000 0.135 0.000 0.829 112 D CB -0.496 40.376 40.800 0.121 0.000 0.961 112 D HN 0.466 nan 8.370 nan 0.000 0.460 113 F N 1.529 121.518 119.950 0.065 0.000 2.095 113 F HA -0.175 4.370 4.527 0.030 0.000 0.298 113 F C 2.078 177.915 175.800 0.063 0.000 1.104 113 F CA 1.309 59.343 58.000 0.057 0.000 1.232 113 F CB -0.481 38.564 39.000 0.074 0.000 0.987 113 F HN -0.108 nan 8.300 nan 0.000 0.475 114 L N 0.058 121.194 121.223 -0.145 0.000 2.027 114 L HA -0.161 4.196 4.340 0.030 0.000 0.206 114 L C 2.868 179.638 176.870 -0.166 0.000 1.074 114 L CA 1.205 55.903 54.840 -0.236 0.000 0.745 114 L CB -1.305 40.751 42.059 -0.005 0.000 0.898 114 L HN 0.279 nan 8.230 nan 0.000 0.433 115 A N -0.275 122.508 122.820 -0.061 0.000 1.902 115 A HA -0.172 4.166 4.320 0.030 0.000 0.217 115 A C 2.270 179.816 177.584 -0.063 0.000 1.181 115 A CA 1.506 53.520 52.037 -0.038 0.000 0.623 115 A CB -0.219 18.786 19.000 0.007 0.000 0.818 115 A HN 0.201 nan 8.150 nan 0.000 0.443 116 K N -0.346 120.007 120.400 -0.080 0.000 2.262 116 K HA 0.090 4.428 4.320 0.030 0.000 0.200 116 K C 0.632 177.168 176.600 -0.106 0.000 1.049 116 K CA 0.683 56.930 56.287 -0.067 0.000 0.979 116 K CB -0.096 32.386 32.500 -0.029 0.000 0.773 116 K HN 0.532 nan 8.250 nan 0.000 0.474 117 N N 0.523 119.095 118.700 -0.214 0.000 2.159 117 N HA -0.000 4.758 4.740 0.030 0.000 0.217 117 N C 0.290 175.669 175.510 -0.218 0.000 1.223 117 N CA 0.229 53.141 53.050 -0.231 0.000 0.896 117 N CB 1.468 39.749 38.487 -0.344 0.000 1.064 117 N HN 0.233 nan 8.380 nan 0.000 0.518 118 T N -2.459 111.972 114.554 -0.205 0.000 2.804 118 T HA 0.269 4.637 4.350 0.030 0.000 0.290 118 T C 0.830 175.488 174.700 -0.069 0.000 1.099 118 T CA -0.538 61.486 62.100 -0.128 0.000 1.011 118 T CB 1.537 70.320 68.868 -0.142 0.000 1.291 118 T HN -0.081 nan 8.240 nan 0.000 0.523 119 S N -0.446 115.236 115.700 -0.029 0.000 2.593 119 S HA 0.214 4.701 4.470 0.030 0.000 0.217 119 S C 0.653 175.253 174.600 0.000 0.000 0.966 119 S CA -0.454 57.742 58.200 -0.008 0.000 0.914 119 S CB -0.620 62.587 63.200 0.012 0.000 0.776 119 S HN 0.666 nan 8.310 nan 0.000 0.523 120 V N 2.475 122.384 119.914 -0.009 0.000 2.557 120 V HA 0.071 4.208 4.120 0.030 0.000 0.301 120 V C 0.967 177.055 176.094 -0.011 0.000 1.026 120 V CA 0.740 63.041 62.300 0.001 0.000 1.137 120 V CB 0.586 32.405 31.823 -0.007 0.000 0.917 120 V HN 0.503 nan 8.190 nan 0.000 0.484 121 K N 3.498 123.894 120.400 -0.006 0.000 2.450 121 K HA 0.311 4.649 4.320 0.030 0.000 0.206 121 K C 0.594 177.164 176.600 -0.051 0.000 1.148 121 K CA -0.180 56.095 56.287 -0.020 0.000 1.014 121 K CB 0.935 33.431 32.500 -0.008 0.000 0.966 121 K HN 0.563 nan 8.250 nan 0.000 0.566 122 R N 1.005 121.467 120.500 -0.064 0.000 2.584 122 R HA 0.359 4.716 4.340 0.030 0.000 0.276 122 R C -1.832 174.358 176.300 -0.184 0.000 1.046 122 R CA -0.476 55.536 56.100 -0.146 0.000 0.906 122 R CB 1.944 32.169 30.300 -0.125 0.000 1.215 122 R HN -0.178 nan 8.270 nan 0.000 0.449 123 V N 3.885 123.603 119.914 -0.327 0.000 2.448 123 V HA 0.465 4.603 4.120 0.030 0.000 0.295 123 V C -0.967 174.888 176.094 -0.398 0.000 1.025 123 V CA -0.715 61.350 62.300 -0.390 0.000 0.859 123 V CB 1.500 32.841 31.823 -0.803 0.000 0.988 123 V HN 0.689 nan 8.190 nan 0.000 0.431 124 W N 4.604 125.746 121.300 -0.263 0.000 2.338 124 W HA 0.643 5.321 4.660 0.029 0.000 0.307 124 W C -0.032 176.446 176.519 -0.069 0.000 1.167 124 W CA -0.483 56.776 57.345 -0.144 0.000 1.208 124 W CB 1.594 30.924 29.460 -0.217 0.000 1.228 124 W HN 0.532 nan 8.180 nan 0.000 0.499 125 V N 1.003 120.975 119.914 0.096 0.000 2.914 125 V HA 0.707 4.845 4.120 0.030 0.000 0.314 125 V C 0.163 175.923 176.094 -0.557 0.000 1.084 125 V CA -1.354 60.886 62.300 -0.099 0.000 0.963 125 V CB 1.209 33.020 31.823 -0.021 0.000 1.025 125 V HN 0.526 nan 8.190 nan 0.000 0.432 126 S N 2.240 117.411 115.700 -0.882 0.000 2.572 126 S HA 0.246 4.734 4.470 0.030 0.000 0.279 126 S C 0.005 174.367 174.600 -0.397 0.000 1.341 126 S CA -0.117 57.428 58.200 -1.092 0.000 1.043 126 S CB 0.301 62.962 63.200 -0.897 0.000 0.887 126 S HN 1.139 nan 8.310 nan 0.000 0.516 127 N N 3.418 121.979 118.700 -0.232 0.000 2.485 127 N HA 0.473 5.231 4.740 0.030 0.000 0.243 127 N C -2.508 173.071 175.510 0.115 0.000 0.987 127 N CA -2.021 51.020 53.050 -0.016 0.000 0.940 127 N CB 0.870 39.377 38.487 0.033 0.000 1.122 127 N HN 0.453 nan 8.380 nan 0.000 0.509 128 P HA 0.355 nan 4.420 nan 0.000 0.281 128 P C -0.728 176.594 177.300 0.037 0.000 1.281 128 P CA -0.472 62.689 63.100 0.101 0.000 0.811 128 P CB 1.622 33.441 31.700 0.198 0.000 1.154 129 S N -1.325 114.399 115.700 0.040 0.000 2.776 129 S HA 0.444 4.932 4.470 0.030 0.000 0.292 129 S C -1.800 172.878 174.600 0.130 0.000 1.187 129 S CA -0.661 57.593 58.200 0.090 0.000 0.834 129 S CB 0.096 63.466 63.200 0.284 0.000 1.199 129 S HN 0.430 nan 8.310 nan 0.000 0.514 130 W N 3.364 124.633 121.300 -0.051 0.000 2.397 130 W HA 0.336 5.014 4.660 0.030 0.000 0.327 130 W C -2.300 174.102 176.519 -0.195 0.000 1.421 130 W CA -1.430 55.782 57.345 -0.221 0.000 1.288 130 W CB 0.257 29.460 29.460 -0.430 0.000 1.312 130 W HN 0.517 nan 8.180 nan 0.000 0.559 131 P HA -0.225 nan 4.420 nan 0.000 0.221 131 P C 1.283 178.208 177.300 -0.625 0.000 1.145 131 P CA 1.678 64.543 63.100 -0.392 0.000 0.795 131 P CB 0.267 31.779 31.700 -0.313 0.000 0.775 132 N N -1.464 116.473 118.700 -1.271 0.000 2.459 132 N HA -0.120 4.638 4.740 0.030 0.000 0.181 132 N C 1.460 176.447 175.510 -0.871 0.000 1.046 132 N CA 0.781 53.077 53.050 -1.257 0.000 0.904 132 N CB -0.562 36.755 38.487 -1.952 0.000 0.964 132 N HN 0.290 nan 8.380 nan 0.000 0.444 133 H N -0.270 118.440 119.070 -0.601 0.000 2.319 133 H HA -0.123 4.451 4.556 0.030 0.000 0.299 133 H C 1.994 177.012 175.328 -0.517 0.000 1.092 133 H CA 1.652 57.409 56.048 -0.485 0.000 1.302 133 H CB 0.145 29.870 29.762 -0.062 0.000 1.373 133 H HN 0.173 nan 8.280 nan 0.000 0.497 134 K N 0.501 120.836 120.400 -0.109 0.000 2.032 134 K HA -0.153 4.184 4.320 0.030 0.000 0.209 134 K C 2.324 178.851 176.600 -0.122 0.000 1.048 134 K CA 1.692 57.954 56.287 -0.042 0.000 0.927 134 K CB 0.027 32.496 32.500 -0.051 0.000 0.712 134 K HN 0.115 nan 8.250 nan 0.000 0.441 135 S N 0.365 115.934 115.700 -0.218 0.000 2.370 135 S HA -0.131 4.357 4.470 0.030 0.000 0.226 135 S C 1.967 176.454 174.600 -0.188 0.000 1.033 135 S CA 1.429 59.512 58.200 -0.195 0.000 1.011 135 S CB -0.229 62.824 63.200 -0.246 0.000 0.852 135 S HN 0.146 nan 8.310 nan 0.000 0.457 136 V N 1.325 121.052 119.914 -0.311 0.000 2.270 136 V HA -0.141 3.997 4.120 0.030 0.000 0.245 136 V C 2.027 178.033 176.094 -0.148 0.000 1.043 136 V CA 1.695 63.829 62.300 -0.278 0.000 1.014 136 V CB -0.878 30.700 31.823 -0.409 0.000 0.645 136 V HN 0.377 nan 8.190 nan 0.000 0.447 137 F N 0.888 120.845 119.950 0.012 0.000 2.102 137 F HA -0.101 4.444 4.527 0.030 0.000 0.298 137 F C 2.352 178.142 175.800 -0.017 0.000 1.105 137 F CA 1.195 59.196 58.000 0.003 0.000 1.239 137 F CB -1.370 37.621 39.000 -0.015 0.000 0.991 137 F HN 0.187 nan 8.300 nan 0.000 0.474 138 N N 0.027 118.801 118.700 0.124 0.000 2.166 138 N HA -0.141 4.617 4.740 0.030 0.000 0.186 138 N C 1.910 177.438 175.510 0.030 0.000 1.019 138 N CA 1.416 54.497 53.050 0.051 0.000 0.856 138 N CB -0.669 37.821 38.487 0.004 0.000 0.993 138 N HN 0.122 nan 8.380 nan 0.000 0.426 139 S N 0.108 115.818 115.700 0.016 0.000 2.447 139 S HA 0.014 4.502 4.470 0.030 0.000 0.233 139 S C 1.694 176.314 174.600 0.034 0.000 1.006 139 S CA 0.849 59.055 58.200 0.011 0.000 0.957 139 S CB -0.062 63.133 63.200 -0.009 0.000 0.773 139 S HN 0.491 nan 8.310 nan 0.000 0.507 140 A N 0.226 123.084 122.820 0.064 0.000 2.251 140 A HA 0.530 4.868 4.320 0.030 0.000 0.209 140 A C 1.545 179.161 177.584 0.052 0.000 1.187 140 A CA 0.602 52.682 52.037 0.071 0.000 0.823 140 A CB -0.596 18.473 19.000 0.114 0.000 0.846 140 A HN 0.789 nan 8.150 nan 0.000 0.486 141 G N -1.131 107.694 108.800 0.041 0.000 2.141 141 G HA2 -0.192 3.786 3.960 0.030 0.000 0.242 141 G HA3 -0.192 3.786 3.960 0.030 0.000 0.242 141 G C -0.032 174.879 174.900 0.018 0.000 0.982 141 G CA 0.246 45.360 45.100 0.022 0.000 0.662 141 G HN 0.433 nan 8.290 nan 0.000 0.527 142 L N 0.664 121.910 121.223 0.038 0.000 2.307 142 L HA 0.504 4.862 4.340 0.030 0.000 0.282 142 L C 0.721 177.588 176.870 -0.006 0.000 1.051 142 L CA -0.876 53.971 54.840 0.012 0.000 0.804 142 L CB 1.129 43.199 42.059 0.017 0.000 1.197 142 L HN 0.176 nan 8.230 nan 0.000 0.431 143 E N 1.631 121.795 120.200 -0.059 0.000 2.383 143 E HA 0.282 4.649 4.350 0.030 0.000 0.264 143 E C -0.975 175.532 176.600 -0.156 0.000 1.050 143 E CA -0.369 55.971 56.400 -0.100 0.000 0.896 143 E CB 1.680 31.302 29.700 -0.129 0.000 0.982 143 E HN 0.211 nan 8.360 nan 0.000 0.424 144 V N 3.996 123.817 119.914 -0.154 0.000 2.448 144 V HA 0.377 4.515 4.120 0.030 0.000 0.295 144 V C -0.099 175.797 176.094 -0.329 0.000 1.025 144 V CA -0.777 61.404 62.300 -0.198 0.000 0.859 144 V CB 1.380 33.191 31.823 -0.019 0.000 0.988 144 V HN 0.556 nan 8.190 nan 0.000 0.431 145 R N 2.785 122.940 120.500 -0.575 0.000 2.803 145 R HA 0.626 4.984 4.340 0.030 0.000 0.276 145 R C -0.663 175.377 176.300 -0.433 0.000 0.978 145 R CA -0.753 54.908 56.100 -0.732 0.000 0.939 145 R CB 2.280 31.606 30.300 -1.623 0.000 1.179 145 R HN 0.713 nan 8.270 nan 0.000 0.472 146 E N 1.553 121.648 120.200 -0.176 0.000 2.191 146 E HA 0.291 4.659 4.350 0.030 0.000 0.274 146 E C -0.959 175.827 176.600 0.310 0.000 0.948 146 E CA -0.687 55.729 56.400 0.026 0.000 0.802 146 E CB 1.617 31.309 29.700 -0.013 0.000 1.137 146 E HN 0.427 nan 8.360 nan 0.000 0.397 147 Y N -0.186 120.254 120.300 0.233 0.000 2.446 147 Y HA 0.714 5.282 4.550 0.029 0.000 0.338 147 Y C -0.200 175.790 175.900 0.150 0.000 1.055 147 Y CA -1.526 56.691 58.100 0.194 0.000 1.101 147 Y CB 0.757 39.281 38.460 0.107 0.000 1.221 147 Y HN 0.476 nan 8.280 nan 0.000 0.460 148 A N 2.644 125.639 122.820 0.291 0.000 2.483 148 A HA 0.281 4.619 4.320 0.030 0.000 0.238 148 A C -0.673 177.094 177.584 0.306 0.000 1.070 148 A CA 0.470 52.635 52.037 0.212 0.000 0.770 148 A CB -0.197 18.883 19.000 0.133 0.000 1.008 148 A HN 1.071 nan 8.150 nan 0.000 0.497 149 Y N 0.533 120.883 120.300 0.083 0.000 3.189 149 Y HA 0.190 4.758 4.550 0.030 0.000 0.213 149 Y C -0.268 175.683 175.900 0.085 0.000 1.032 149 Y CA 0.086 58.223 58.100 0.061 0.000 1.482 149 Y CB 0.171 38.591 38.460 -0.067 0.000 1.460 149 Y HN 0.658 nan 8.280 nan 0.000 0.398 150 Y N 3.432 123.804 120.300 0.119 0.000 2.350 150 Y HA 0.325 4.893 4.550 0.030 0.000 0.340 150 Y C -0.358 175.550 175.900 0.014 0.000 1.006 150 Y CA -1.344 56.801 58.100 0.076 0.000 1.166 150 Y CB 0.408 39.006 38.460 0.230 0.000 1.168 150 Y HN 0.124 nan 8.280 nan 0.000 0.502 151 D N 5.565 125.706 120.400 -0.432 0.000 2.435 151 D HA 0.156 4.814 4.640 0.030 0.000 0.230 151 D C 0.830 176.556 176.300 -0.956 0.000 1.215 151 D CA 0.391 54.086 54.000 -0.508 0.000 0.947 151 D CB 0.792 41.392 40.800 -0.334 0.000 1.048 151 D HN 0.802 nan 8.370 nan 0.000 0.512 152 A N 3.760 126.055 122.820 -0.875 0.000 2.131 152 A HA -0.187 4.151 4.320 0.030 0.000 0.220 152 A C 1.893 179.061 177.584 -0.694 0.000 1.158 152 A CA 1.440 52.995 52.037 -0.804 0.000 0.665 152 A CB -0.315 18.543 19.000 -0.238 0.000 0.795 152 A HN 0.700 nan 8.150 nan 0.000 0.460 153 E N -0.428 119.436 120.200 -0.560 0.000 2.076 153 E HA -0.136 4.232 4.350 0.030 0.000 0.190 153 E C 0.935 177.183 176.600 -0.586 0.000 0.979 153 E CA 1.340 57.467 56.400 -0.455 0.000 0.807 153 E CB -0.068 29.471 29.700 -0.268 0.000 0.761 153 E HN 0.544 nan 8.360 nan 0.000 0.454 154 N N -0.435 117.919 118.700 -0.576 0.000 2.184 154 N HA 0.073 4.831 4.740 0.030 0.000 0.206 154 N C -0.940 174.354 175.510 -0.361 0.000 1.151 154 N CA 0.111 52.929 53.050 -0.387 0.000 0.878 154 N CB 0.640 39.004 38.487 -0.204 0.000 1.014 154 N HN 0.166 nan 8.380 nan 0.000 0.512 155 H N -0.788 118.051 119.070 -0.385 0.000 2.713 155 H HA -0.146 4.428 4.556 0.030 0.000 0.311 155 H C -0.102 175.178 175.328 -0.081 0.000 1.175 155 H CA 1.384 57.242 56.048 -0.317 0.000 1.143 155 H CB -2.385 26.915 29.762 -0.770 0.000 1.434 155 H HN 0.412 nan 8.280 nan 0.000 0.418 156 T N -3.073 111.432 114.554 -0.082 0.000 2.831 156 T HA 0.548 4.916 4.350 0.030 0.000 0.287 156 T C 0.148 174.793 174.700 -0.092 0.000 1.070 156 T CA -1.267 60.818 62.100 -0.024 0.000 1.010 156 T CB 2.381 71.226 68.868 -0.039 0.000 1.264 156 T HN 0.087 nan 8.240 nan 0.000 0.532 157 L N 2.155 123.299 121.223 -0.132 0.000 2.369 157 L HA 0.362 4.720 4.340 0.030 0.000 0.279 157 L C -0.026 176.753 176.870 -0.153 0.000 1.108 157 L CA 0.078 54.759 54.840 -0.265 0.000 0.852 157 L CB -0.042 41.831 42.059 -0.310 0.000 1.169 157 L HN 0.719 nan 8.230 nan 0.000 0.452 158 D N 4.223 124.526 120.400 -0.163 0.000 2.551 158 D HA -0.069 4.589 4.640 0.030 0.000 0.223 158 D C 0.958 177.248 176.300 -0.017 0.000 1.144 158 D CA 0.106 54.060 54.000 -0.076 0.000 1.025 158 D CB -0.084 40.666 40.800 -0.083 0.000 1.085 158 D HN 0.568 nan 8.370 nan 0.000 0.506 159 F N 2.035 121.911 119.950 -0.124 0.000 2.134 159 F HA -0.167 4.377 4.527 0.029 0.000 0.299 159 F C 1.718 177.496 175.800 -0.037 0.000 1.097 159 F CA 1.225 59.171 58.000 -0.090 0.000 1.264 159 F CB 0.287 39.234 39.000 -0.087 0.000 1.001 159 F HN 0.217 nan 8.300 nan 0.000 0.479 160 D N 0.225 120.635 120.400 0.017 0.000 2.123 160 D HA -0.184 4.474 4.640 0.030 0.000 0.196 160 D C 2.363 178.610 176.300 -0.087 0.000 0.992 160 D CA 1.562 55.533 54.000 -0.048 0.000 0.833 160 D CB -0.646 40.158 40.800 0.007 0.000 0.954 160 D HN 0.362 nan 8.370 nan 0.000 0.455 161 A N 0.870 123.656 122.820 -0.055 0.000 1.930 161 A HA -0.094 4.244 4.320 0.030 0.000 0.217 161 A C 2.284 179.851 177.584 -0.029 0.000 1.175 161 A CA 0.768 52.788 52.037 -0.030 0.000 0.627 161 A CB -0.742 18.253 19.000 -0.008 0.000 0.815 161 A HN 0.277 nan 8.150 nan 0.000 0.443 162 L N -0.255 120.929 121.223 -0.065 0.000 1.970 162 L HA -0.184 4.174 4.340 0.030 0.000 0.212 162 L C 2.271 179.046 176.870 -0.160 0.000 1.071 162 L CA 1.601 56.416 54.840 -0.042 0.000 0.751 162 L CB -0.272 41.739 42.059 -0.080 0.000 0.889 162 L HN 0.300 nan 8.230 nan 0.000 0.432 163 I N 0.432 120.822 120.570 -0.300 0.000 2.208 163 I HA -0.320 3.868 4.170 0.030 0.000 0.245 163 I C 2.307 178.356 176.117 -0.114 0.000 1.097 163 I CA 1.844 63.004 61.300 -0.233 0.000 1.363 163 I CB -1.818 35.999 38.000 -0.305 0.000 1.051 163 I HN 0.493 nan 8.210 nan 0.000 0.413 164 N N 1.231 119.875 118.700 -0.092 0.000 2.084 164 N HA -0.200 4.557 4.740 0.030 0.000 0.190 164 N C 2.036 177.521 175.510 -0.042 0.000 1.030 164 N CA 2.276 55.297 53.050 -0.048 0.000 0.849 164 N CB -0.065 38.405 38.487 -0.028 0.000 1.012 164 N HN 0.384 nan 8.380 nan 0.000 0.423 165 S N -0.011 115.671 115.700 -0.030 0.000 2.382 165 S HA -0.087 4.401 4.470 0.030 0.000 0.228 165 S C 1.964 176.455 174.600 -0.182 0.000 1.027 165 S CA 0.829 59.026 58.200 -0.005 0.000 0.991 165 S CB -0.706 62.563 63.200 0.115 0.000 0.823 165 S HN 0.364 nan 8.310 nan 0.000 0.469 166 L N 1.290 122.344 121.223 -0.282 0.000 2.552 166 L HA 0.121 4.479 4.340 0.030 0.000 0.227 166 L C 1.935 178.625 176.870 -0.299 0.000 1.146 166 L CA 0.358 54.854 54.840 -0.575 0.000 0.858 166 L CB -0.653 41.019 42.059 -0.645 0.000 0.969 166 L HN 0.282 nan 8.230 nan 0.000 0.451 167 N N 0.246 118.874 118.700 -0.120 0.000 2.381 167 N HA -0.169 4.588 4.740 0.030 0.000 0.182 167 N C 1.597 177.072 175.510 -0.058 0.000 1.025 167 N CA 0.822 53.858 53.050 -0.024 0.000 0.888 167 N CB 0.099 38.581 38.487 -0.008 0.000 0.965 167 N HN 0.306 nan 8.380 nan 0.000 0.438 168 E N -0.286 119.824 120.200 -0.151 0.000 2.358 168 E HA 0.073 4.440 4.350 0.030 0.000 0.195 168 E C 0.042 176.593 176.600 -0.081 0.000 1.010 168 E CA -0.057 56.315 56.400 -0.047 0.000 0.856 168 E CB 0.114 29.881 29.700 0.111 0.000 0.795 168 E HN 0.305 nan 8.360 nan 0.000 0.504 169 A N 1.616 124.135 122.820 -0.502 0.000 2.450 169 A HA 0.095 4.432 4.320 0.030 0.000 0.255 169 A C -0.026 177.587 177.584 0.048 0.000 1.096 169 A CA -0.044 51.681 52.037 -0.519 0.000 0.778 169 A CB 0.311 18.462 19.000 -1.415 0.000 1.031 169 A HN 0.087 nan 8.150 nan 0.000 0.494 170 Q N 0.959 120.872 119.800 0.187 0.000 2.221 170 Q HA 0.542 4.900 4.340 0.030 0.000 0.242 170 Q C 0.326 176.480 176.000 0.256 0.000 0.940 170 Q CA -0.476 55.447 55.803 0.200 0.000 0.896 170 Q CB 1.317 30.157 28.738 0.171 0.000 1.226 170 Q HN 0.909 nan 8.270 nan 0.000 0.463 171 A N 0.652 123.591 122.820 0.198 0.000 2.548 171 A HA 0.378 4.716 4.320 0.030 0.000 0.247 171 A C 1.109 178.801 177.584 0.180 0.000 1.067 171 A CA 0.897 53.044 52.037 0.185 0.000 0.757 171 A CB -0.879 18.180 19.000 0.099 0.000 0.996 171 A HN 0.986 nan 8.150 nan 0.000 0.504 172 G N 2.247 111.172 108.800 0.210 0.000 2.176 172 G HA2 -0.172 3.805 3.960 0.030 0.000 0.232 172 G HA3 -0.172 3.805 3.960 0.030 0.000 0.232 172 G C -0.098 174.906 174.900 0.172 0.000 0.986 172 G CA 0.239 45.439 45.100 0.168 0.000 0.643 172 G HN 0.802 nan 8.290 nan 0.000 0.522 173 D N 0.130 120.663 120.400 0.222 0.000 2.339 173 D HA 0.508 5.166 4.640 0.030 0.000 0.245 173 D C 0.675 177.082 176.300 0.179 0.000 1.115 173 D CA -0.113 54.013 54.000 0.210 0.000 0.917 173 D CB 1.743 42.729 40.800 0.310 0.000 1.192 173 D HN 0.139 nan 8.370 nan 0.000 0.428 174 V N 1.688 121.668 119.914 0.109 0.000 2.509 174 V HA 0.297 4.435 4.120 0.030 0.000 0.284 174 V C 0.139 176.221 176.094 -0.020 0.000 1.047 174 V CA -0.610 61.716 62.300 0.043 0.000 0.952 174 V CB 1.733 33.521 31.823 -0.058 0.000 0.988 174 V HN 0.217 nan 8.190 nan 0.000 0.469 175 V N 6.015 125.866 119.914 -0.105 0.000 2.409 175 V HA 0.414 4.552 4.120 0.030 0.000 0.291 175 V C -0.229 175.543 176.094 -0.536 0.000 1.020 175 V CA -0.534 61.538 62.300 -0.380 0.000 0.848 175 V CB 1.664 33.054 31.823 -0.723 0.000 0.990 175 V HN 0.713 nan 8.190 nan 0.000 0.430 176 L N 5.680 126.621 121.223 -0.469 0.000 2.290 176 L HA 0.587 4.944 4.340 0.030 0.000 0.284 176 L C -1.229 175.314 176.870 -0.545 0.000 1.078 176 L CA 0.093 54.694 54.840 -0.398 0.000 0.815 176 L CB 0.415 42.328 42.059 -0.243 0.000 1.162 176 L HN 0.501 nan 8.230 nan 0.000 0.435 177 F N 3.021 122.822 119.950 -0.249 0.000 2.482 177 F HA 0.395 4.939 4.527 0.029 0.000 0.331 177 F C 0.270 176.018 175.800 -0.086 0.000 1.115 177 F CA -0.648 57.227 58.000 -0.208 0.000 0.955 177 F CB 1.090 39.625 39.000 -0.775 0.000 1.136 177 F HN 0.386 nan 8.300 nan 0.000 0.452 178 H N 2.108 121.290 119.070 0.188 0.000 2.819 178 H HA 0.108 4.682 4.556 0.030 0.000 0.303 178 H C 1.088 176.513 175.328 0.161 0.000 1.058 178 H CA 0.139 56.267 56.048 0.133 0.000 1.471 178 H CB 1.394 31.260 29.762 0.173 0.000 1.480 178 H HN 0.996 nan 8.280 nan 0.000 0.517 179 G N 3.108 111.770 108.800 -0.231 0.000 2.440 179 G HA2 -0.181 3.797 3.960 0.030 0.000 0.218 179 G HA3 -0.181 3.797 3.960 0.030 0.000 0.218 179 G C 0.585 175.449 174.900 -0.060 0.000 1.154 179 G CA 1.162 45.782 45.100 -0.800 0.000 0.767 179 G HN 0.777 nan 8.290 nan 0.000 0.552 180 C N -5.114 114.255 119.300 0.114 0.000 3.306 180 C HA 0.508 4.986 4.460 0.030 0.000 0.335 180 C C 0.422 175.614 174.990 0.337 0.000 1.382 180 C CA -0.940 58.284 59.018 0.344 0.000 1.254 180 C CB 0.706 28.665 27.740 0.366 0.000 1.555 180 C HN 0.937 nan 8.230 nan 0.000 0.463 181 C N 1.461 120.934 119.300 0.289 0.000 3.727 181 C HA -0.143 4.335 4.460 0.030 0.000 0.293 181 C C 0.482 175.569 174.990 0.162 0.000 1.339 181 C CA 1.201 60.312 59.018 0.154 0.000 2.150 181 C CB -3.540 24.204 27.740 0.006 0.000 1.383 181 C HN 1.495 nan 8.230 nan 0.000 0.614 182 H N 1.442 120.603 119.070 0.152 0.000 3.173 182 H HA 0.211 4.785 4.556 0.030 0.000 0.311 182 H C 0.471 175.811 175.328 0.020 0.000 0.972 182 H CA 1.554 57.639 56.048 0.062 0.000 1.384 182 H CB 0.486 30.208 29.762 -0.067 0.000 1.349 182 H HN 0.621 nan 8.280 nan 0.000 0.582 183 N N 6.155 124.655 118.700 -0.332 0.000 2.444 183 N HA 0.194 4.952 4.740 0.030 0.000 0.262 183 N C -2.325 172.916 175.510 -0.448 0.000 0.974 183 N CA -2.471 50.446 53.050 -0.222 0.000 0.933 183 N CB 1.660 40.148 38.487 0.001 0.000 1.137 183 N HN 0.451 nan 8.380 nan 0.000 0.498 184 P HA 0.117 nan 4.420 nan 0.000 0.267 184 P C 0.655 177.681 177.300 -0.458 0.000 1.289 184 P CA 0.331 63.167 63.100 -0.440 0.000 0.866 184 P CB 0.316 31.707 31.700 -0.514 0.000 1.309 185 T N -4.864 109.528 114.554 -0.269 0.000 3.054 185 T HA 0.217 4.584 4.350 0.030 0.000 0.259 185 T C 1.726 176.431 174.700 0.009 0.000 1.092 185 T CA 1.019 62.943 62.100 -0.294 0.000 1.121 185 T CB -1.203 67.573 68.868 -0.152 0.000 0.912 185 T HN 0.149 nan 8.240 nan 0.000 0.489 186 G N 1.573 110.437 108.800 0.107 0.000 2.175 186 G HA2 -0.243 3.735 3.960 0.030 0.000 0.265 186 G HA3 -0.243 3.735 3.960 0.030 0.000 0.265 186 G C 0.059 175.071 174.900 0.185 0.000 0.979 186 G CA 0.404 45.586 45.100 0.135 0.000 0.663 186 G HN 0.687 nan 8.290 nan 0.000 0.533 187 I N 1.689 122.387 120.570 0.214 0.000 2.304 187 I HA 0.348 4.536 4.170 0.030 0.000 0.291 187 I C -0.624 175.624 176.117 0.217 0.000 1.018 187 I CA -0.640 60.771 61.300 0.185 0.000 1.260 187 I CB 0.983 39.071 38.000 0.147 0.000 1.390 187 I HN -0.074 nan 8.210 nan 0.000 0.475 188 D N 7.918 128.426 120.400 0.179 0.000 2.252 188 D HA 0.411 5.069 4.640 0.030 0.000 0.245 188 D C -2.382 173.921 176.300 0.006 0.000 1.009 188 D CA -1.565 52.555 54.000 0.200 0.000 0.870 188 D CB 1.500 42.486 40.800 0.310 0.000 1.251 188 D HN 0.141 nan 8.370 nan 0.000 0.460 189 P HA 0.047 nan 4.420 nan 0.000 0.267 189 P C 0.169 177.310 177.300 -0.265 0.000 1.200 189 P CA -0.083 62.719 63.100 -0.496 0.000 0.772 189 P CB 0.273 31.187 31.700 -1.311 0.000 0.855 190 T N 0.129 114.573 114.554 -0.182 0.000 2.766 190 T HA 0.040 4.407 4.350 0.030 0.000 0.295 190 T C 1.143 175.915 174.700 0.119 0.000 1.024 190 T CA -0.549 61.545 62.100 -0.009 0.000 1.018 190 T CB 0.208 69.041 68.868 -0.058 0.000 1.002 190 T HN 0.169 nan 8.240 nan 0.000 0.532 191 L N 0.814 122.177 121.223 0.233 0.000 2.042 191 L HA -0.042 4.315 4.340 0.030 0.000 0.210 191 L C 2.612 179.616 176.870 0.224 0.000 1.076 191 L CA 1.888 56.921 54.840 0.320 0.000 0.749 191 L CB -1.235 40.949 42.059 0.207 0.000 0.893 191 L HN 0.885 nan 8.230 nan 0.000 0.432 192 E N -1.025 119.228 120.200 0.089 0.000 2.085 192 E HA -0.281 4.087 4.350 0.030 0.000 0.194 192 E C 2.160 178.749 176.600 -0.018 0.000 0.994 192 E CA 1.545 57.962 56.400 0.029 0.000 0.801 192 E CB -0.164 29.522 29.700 -0.024 0.000 0.743 192 E HN 0.662 nan 8.360 nan 0.000 0.453 193 Q N -0.407 119.303 119.800 -0.151 0.000 2.084 193 Q HA -0.171 4.186 4.340 0.030 0.000 0.202 193 Q C 1.865 177.890 176.000 0.042 0.000 0.978 193 Q CA 1.344 56.945 55.803 -0.336 0.000 0.844 193 Q CB -0.197 28.122 28.738 -0.698 0.000 0.898 193 Q HN 0.423 nan 8.270 nan 0.000 0.426 194 W N 1.257 122.643 121.300 0.144 0.000 2.338 194 W HA -0.225 4.453 4.660 0.030 0.000 0.304 194 W C 2.361 179.005 176.519 0.209 0.000 1.212 194 W CA 0.899 58.404 57.345 0.268 0.000 1.264 194 W CB 0.024 29.646 29.460 0.269 0.000 1.142 194 W HN 0.240 nan 8.180 nan 0.000 0.512 195 Q N -0.779 119.232 119.800 0.351 0.000 2.079 195 Q HA -0.157 4.200 4.340 0.030 0.000 0.200 195 Q C 2.051 178.114 176.000 0.105 0.000 0.974 195 Q CA 2.020 57.925 55.803 0.170 0.000 0.840 195 Q CB -0.629 28.178 28.738 0.115 0.000 0.898 195 Q HN 0.197 nan 8.270 nan 0.000 0.430 196 T N 1.519 116.161 114.554 0.146 0.000 2.708 196 T HA -0.125 4.242 4.350 0.030 0.000 0.266 196 T C 1.859 176.670 174.700 0.185 0.000 1.037 196 T CA 0.981 63.180 62.100 0.165 0.000 1.146 196 T CB -0.247 68.775 68.868 0.256 0.000 0.865 196 T HN 0.172 nan 8.240 nan 0.000 0.435 197 L N 0.698 122.108 121.223 0.312 0.000 2.083 197 L HA -0.112 4.246 4.340 0.030 0.000 0.209 197 L C 3.008 179.899 176.870 0.034 0.000 1.083 197 L CA 1.167 56.212 54.840 0.341 0.000 0.752 197 L CB -0.658 41.735 42.059 0.557 0.000 0.899 197 L HN 0.251 nan 8.230 nan 0.000 0.433 198 A N -0.370 122.243 122.820 -0.346 0.000 1.902 198 A HA -0.281 4.057 4.320 0.030 0.000 0.217 198 A C 2.218 179.570 177.584 -0.387 0.000 1.181 198 A CA 1.856 53.339 52.037 -0.924 0.000 0.623 198 A CB -0.515 18.070 19.000 -0.692 0.000 0.818 198 A HN 0.405 nan 8.150 nan 0.000 0.443 199 Q N -0.685 118.985 119.800 -0.216 0.000 2.050 199 Q HA -0.146 4.212 4.340 0.030 0.000 0.202 199 Q C 1.879 177.753 176.000 -0.209 0.000 0.980 199 Q CA 1.819 57.514 55.803 -0.180 0.000 0.840 199 Q CB -0.467 28.211 28.738 -0.100 0.000 0.898 199 Q HN 0.495 nan 8.270 nan 0.000 0.424 200 L N -0.114 121.002 121.223 -0.178 0.000 2.046 200 L HA -0.136 4.222 4.340 0.030 0.000 0.208 200 L C 2.121 178.636 176.870 -0.593 0.000 1.077 200 L CA 2.165 56.830 54.840 -0.292 0.000 0.747 200 L CB -0.848 41.112 42.059 -0.165 0.000 0.896 200 L HN 0.188 nan 8.230 nan 0.000 0.432 201 S N -1.193 114.253 115.700 -0.424 0.000 2.383 201 S HA -0.169 4.319 4.470 0.030 0.000 0.229 201 S C 1.980 176.441 174.600 -0.231 0.000 1.030 201 S CA 1.399 59.403 58.200 -0.326 0.000 1.002 201 S CB -0.494 63.040 63.200 0.557 0.000 0.829 201 S HN 0.351 nan 8.310 nan 0.000 0.467 202 V N 2.289 122.034 119.914 -0.280 0.000 2.295 202 V HA -0.143 3.995 4.120 0.030 0.000 0.246 202 V C 2.508 178.441 176.094 -0.269 0.000 1.049 202 V CA 1.573 63.670 62.300 -0.338 0.000 1.024 202 V CB -0.641 30.931 31.823 -0.417 0.000 0.648 202 V HN 0.374 nan 8.190 nan 0.000 0.447 203 E N 0.284 120.304 120.200 -0.301 0.000 2.077 203 E HA -0.170 4.198 4.350 0.030 0.000 0.193 203 E C 2.082 178.511 176.600 -0.286 0.000 0.989 203 E CA 1.023 57.270 56.400 -0.255 0.000 0.800 203 E CB -0.320 29.239 29.700 -0.236 0.000 0.746 203 E HN 0.483 nan 8.360 nan 0.000 0.452 204 K N -0.563 119.542 120.400 -0.492 0.000 2.426 204 K HA 0.113 4.451 4.320 0.030 0.000 0.193 204 K C 0.894 177.293 176.600 -0.335 0.000 1.028 204 K CA 0.650 56.626 56.287 -0.518 0.000 1.047 204 K CB 0.534 32.452 32.500 -0.971 0.000 0.821 204 K HN 0.259 nan 8.250 nan 0.000 0.513 205 G N 1.939 110.590 108.800 -0.247 0.000 2.198 205 G HA2 -0.172 3.806 3.960 0.030 0.000 0.257 205 G HA3 -0.172 3.806 3.960 0.030 0.000 0.257 205 G C -0.439 174.577 174.900 0.193 0.000 1.042 205 G CA -0.218 44.880 45.100 -0.003 0.000 0.791 205 G HN 0.095 nan 8.290 nan 0.000 0.502 206 W N -0.936 120.459 121.300 0.158 0.000 2.251 206 W HA 0.652 5.329 4.660 0.029 0.000 0.329 206 W C 0.341 177.001 176.519 0.236 0.000 1.234 206 W CA -1.761 55.688 57.345 0.173 0.000 1.228 206 W CB 0.508 30.075 29.460 0.179 0.000 1.135 206 W HN 0.200 nan 8.180 nan 0.000 0.576 207 L N 5.850 127.325 121.223 0.420 0.000 2.261 207 L HA 0.433 4.790 4.340 0.030 0.000 0.289 207 L C -2.335 174.729 176.870 0.322 0.000 1.059 207 L CA -2.095 52.944 54.840 0.332 0.000 0.816 207 L CB 0.377 42.581 42.059 0.242 0.000 1.191 207 L HN 0.004 nan 8.230 nan 0.000 0.431 208 P HA 0.227 nan 4.420 nan 0.000 0.281 208 P C -1.148 176.326 177.300 0.291 0.000 1.252 208 P CA -0.073 63.256 63.100 0.382 0.000 0.778 208 P CB 0.843 32.807 31.700 0.439 0.000 0.895 209 L N 4.638 125.962 121.223 0.168 0.000 2.318 209 L HA 0.481 4.839 4.340 0.030 0.000 0.277 209 L C -1.037 175.893 176.870 0.101 0.000 1.008 209 L CA -0.823 54.116 54.840 0.165 0.000 0.846 209 L CB 0.220 42.323 42.059 0.073 0.000 1.220 209 L HN 0.197 nan 8.230 nan 0.000 0.423 210 F N 2.918 122.964 119.950 0.161 0.000 2.410 210 F HA 0.260 4.804 4.527 0.029 0.000 0.348 210 F C 0.510 176.379 175.800 0.115 0.000 1.106 210 F CA -0.126 57.954 58.000 0.134 0.000 1.163 210 F CB 0.990 40.085 39.000 0.158 0.000 1.129 210 F HN 0.385 nan 8.300 nan 0.000 0.516 211 D N 4.237 124.706 120.400 0.116 0.000 2.381 211 D HA 0.215 4.873 4.640 0.030 0.000 0.235 211 D C -1.379 174.903 176.300 -0.029 0.000 1.068 211 D CA -0.250 53.787 54.000 0.061 0.000 0.832 211 D CB 0.349 41.131 40.800 -0.029 0.000 1.101 211 D HN 0.282 nan 8.370 nan 0.000 0.515 212 F N 2.650 122.617 119.950 0.030 0.000 2.451 212 F HA 0.430 4.975 4.527 0.029 0.000 0.367 212 F C 0.919 176.630 175.800 -0.148 0.000 1.100 212 F CA -0.539 57.462 58.000 0.002 0.000 1.171 212 F CB 1.657 40.635 39.000 -0.035 0.000 1.405 212 F HN 0.545 nan 8.300 nan 0.000 0.482 213 A N 2.160 124.907 122.820 -0.122 0.000 2.348 213 A HA 0.176 4.514 4.320 0.030 0.000 0.224 213 A C 0.022 177.170 177.584 -0.726 0.000 1.227 213 A CA 0.415 52.130 52.037 -0.536 0.000 0.885 213 A CB -0.185 18.275 19.000 -0.900 0.000 0.933 213 A HN 0.668 nan 8.150 nan 0.000 0.506 214 Y N -0.443 119.963 120.300 0.178 0.000 2.742 214 Y HA 0.287 4.855 4.550 0.030 0.000 0.248 214 Y C 0.512 176.672 175.900 0.435 0.000 1.132 214 Y CA -0.903 57.368 58.100 0.286 0.000 1.142 214 Y CB -0.165 38.370 38.460 0.126 0.000 1.222 214 Y HN 0.345 nan 8.280 nan 0.000 0.575 215 Q N 1.011 121.065 119.800 0.423 0.000 2.247 215 Q HA 0.311 4.669 4.340 0.030 0.000 0.288 215 Q C 1.194 177.317 176.000 0.205 0.000 1.079 215 Q CA 1.680 57.677 55.803 0.323 0.000 0.932 215 Q CB 0.242 29.070 28.738 0.150 0.000 1.133 215 Q HN 0.805 nan 8.270 nan 0.000 0.377 216 G N 3.291 112.160 108.800 0.114 0.000 2.213 216 G HA2 -0.267 3.711 3.960 0.030 0.000 0.226 216 G HA3 -0.267 3.711 3.960 0.030 0.000 0.226 216 G C 0.186 174.966 174.900 -0.200 0.000 0.992 216 G CA 0.081 45.111 45.100 -0.116 0.000 0.632 216 G HN 0.656 nan 8.290 nan 0.000 0.511 217 F N 1.441 121.427 119.950 0.061 0.000 2.743 217 F HA 0.562 5.106 4.527 0.028 0.000 0.297 217 F C 2.493 178.315 175.800 0.037 0.000 1.131 217 F CA 1.367 59.389 58.000 0.036 0.000 1.426 217 F CB 0.207 39.257 39.000 0.082 0.000 1.116 217 F HN 0.377 nan 8.300 nan 0.000 0.583 218 A N 0.307 123.261 122.820 0.223 0.000 1.922 218 A HA 0.142 4.480 4.320 0.030 0.000 0.216 218 A C 2.100 179.747 177.584 0.104 0.000 1.370 218 A CA 0.766 52.905 52.037 0.170 0.000 0.627 218 A CB -0.095 19.028 19.000 0.204 0.000 1.060 218 A HN 0.217 nan 8.150 nan 0.000 0.487 219 R N -2.155 118.397 120.500 0.087 0.000 2.350 219 R HA 0.395 4.753 4.340 0.030 0.000 0.199 219 R C 0.471 176.770 176.300 -0.002 0.000 0.876 219 R CA 0.630 56.756 56.100 0.045 0.000 1.062 219 R CB 1.157 31.496 30.300 0.065 0.000 1.263 219 R HN 0.625 nan 8.270 nan 0.000 0.641 220 G N -0.717 108.081 108.800 -0.003 0.000 2.338 220 G HA2 0.140 4.118 3.960 0.030 0.000 0.295 220 G HA3 0.140 4.118 3.960 0.030 0.000 0.295 220 G C -0.057 174.821 174.900 -0.038 0.000 1.461 220 G CA -0.887 44.178 45.100 -0.059 0.000 0.817 220 G HN -0.041 nan 8.290 nan 0.000 0.556 221 L N -0.002 121.175 121.223 -0.076 0.000 1.989 221 L HA -0.067 4.291 4.340 0.030 0.000 0.211 221 L C 2.817 179.670 176.870 -0.029 0.000 1.071 221 L CA 1.502 56.315 54.840 -0.044 0.000 0.749 221 L CB -0.220 41.812 42.059 -0.045 0.000 0.890 221 L HN 0.563 nan 8.230 nan 0.000 0.431 222 E N 0.092 120.273 120.200 -0.030 0.000 2.047 222 E HA -0.200 4.168 4.350 0.030 0.000 0.191 222 E C 2.099 178.698 176.600 -0.001 0.000 0.987 222 E CA 1.066 57.451 56.400 -0.026 0.000 0.799 222 E CB -0.144 29.544 29.700 -0.021 0.000 0.752 222 E HN 0.535 nan 8.360 nan 0.000 0.449 223 E N 0.739 120.951 120.200 0.019 0.000 2.077 223 E HA -0.177 4.191 4.350 0.030 0.000 0.193 223 E C 1.541 178.198 176.600 0.095 0.000 0.989 223 E CA 1.185 57.617 56.400 0.054 0.000 0.800 223 E CB 0.018 29.751 29.700 0.056 0.000 0.746 223 E HN 0.156 nan 8.360 nan 0.000 0.452 224 D N -0.141 120.325 120.400 0.108 0.000 2.264 224 D HA -0.071 4.587 4.640 0.030 0.000 0.208 224 D C 1.332 177.778 176.300 0.243 0.000 0.966 224 D CA 0.872 54.995 54.000 0.205 0.000 0.864 224 D CB -0.004 40.937 40.800 0.235 0.000 0.933 224 D HN 0.156 nan 8.370 nan 0.000 0.499 225 A N 0.237 123.101 122.820 0.073 0.000 2.275 225 A HA 0.018 4.356 4.320 0.030 0.000 0.212 225 A C 1.795 179.342 177.584 -0.063 0.000 1.201 225 A CA 0.088 52.097 52.037 -0.047 0.000 0.843 225 A CB -0.181 18.665 19.000 -0.257 0.000 0.873 225 A HN 0.071 nan 8.150 nan 0.000 0.492 226 E N 0.038 120.227 120.200 -0.018 0.000 2.097 226 E HA -0.194 4.174 4.350 0.030 0.000 0.196 226 E C 2.101 178.608 176.600 -0.154 0.000 1.000 226 E CA 1.121 57.502 56.400 -0.033 0.000 0.804 226 E CB -0.241 29.490 29.700 0.052 0.000 0.740 226 E HN 0.629 nan 8.360 nan 0.000 0.454 227 G N 1.409 109.947 108.800 -0.436 0.000 2.433 227 G HA2 -0.269 3.709 3.960 0.030 0.000 0.216 227 G HA3 -0.269 3.709 3.960 0.030 0.000 0.216 227 G C 1.533 176.003 174.900 -0.716 0.000 1.186 227 G CA 0.760 45.161 45.100 -1.165 0.000 0.779 227 G HN 0.190 nan 8.290 nan 0.000 0.543 228 L N 0.803 121.594 121.223 -0.720 0.000 2.013 228 L HA -0.068 4.290 4.340 0.030 0.000 0.212 228 L C 2.854 179.527 176.870 -0.328 0.000 1.073 228 L CA 1.963 56.271 54.840 -0.887 0.000 0.753 228 L CB -0.575 41.160 42.059 -0.539 0.000 0.890 228 L HN 0.173 nan 8.230 nan 0.000 0.432 229 R N -0.634 119.771 120.500 -0.159 0.000 2.115 229 R HA -0.060 4.298 4.340 0.030 0.000 0.230 229 R C 2.262 178.581 176.300 0.032 0.000 1.111 229 R CA 1.079 57.174 56.100 -0.009 0.000 0.976 229 R CB -0.617 29.683 30.300 -0.001 0.000 0.870 229 R HN 0.558 nan 8.270 nan 0.000 0.445 230 A N 0.810 123.652 122.820 0.037 0.000 1.902 230 A HA -0.170 4.168 4.320 0.030 0.000 0.217 230 A C 1.862 179.536 177.584 0.149 0.000 1.181 230 A CA 1.228 53.326 52.037 0.101 0.000 0.623 230 A CB -0.589 18.504 19.000 0.156 0.000 0.818 230 A HN 0.192 nan 8.150 nan 0.000 0.443 231 F N 0.134 120.100 119.950 0.027 0.000 2.134 231 F HA -0.090 4.455 4.527 0.030 0.000 0.299 231 F C 2.788 178.697 175.800 0.182 0.000 1.097 231 F CA 1.112 59.209 58.000 0.162 0.000 1.264 231 F CB -0.498 38.558 39.000 0.093 0.000 1.001 231 F HN 0.255 nan 8.300 nan 0.000 0.479 232 A N -0.332 122.623 122.820 0.224 0.000 1.972 232 A HA -0.030 4.307 4.320 0.030 0.000 0.219 232 A C 2.327 179.953 177.584 0.070 0.000 1.169 232 A CA 1.484 53.594 52.037 0.122 0.000 0.635 232 A CB -1.207 17.826 19.000 0.055 0.000 0.810 232 A HN 0.298 nan 8.150 nan 0.000 0.446 233 A N -1.044 121.815 122.820 0.064 0.000 2.067 233 A HA 0.044 4.382 4.320 0.030 0.000 0.219 233 A C 2.079 179.669 177.584 0.009 0.000 1.158 233 A CA 1.562 53.611 52.037 0.020 0.000 0.661 233 A CB -0.359 18.650 19.000 0.014 0.000 0.801 233 A HN 0.525 nan 8.150 nan 0.000 0.452 234 M N -1.617 118.004 119.600 0.035 0.000 2.491 234 M HA 0.170 4.667 4.480 0.030 0.000 0.259 234 M C -0.130 176.087 176.300 -0.139 0.000 1.163 234 M CA 0.243 55.498 55.300 -0.074 0.000 1.109 234 M CB 0.235 32.740 32.600 -0.159 0.000 1.353 234 M HN 0.298 nan 8.290 nan 0.000 0.500 235 H N 0.665 119.749 119.070 0.023 0.000 2.472 235 H HA 0.276 4.850 4.556 0.030 0.000 0.338 235 H C 0.231 175.586 175.328 0.046 0.000 1.133 235 H CA -0.214 55.872 56.048 0.063 0.000 1.216 235 H CB 1.944 31.806 29.762 0.167 0.000 1.497 235 H HN 0.048 nan 8.280 nan 0.000 0.500 236 K N 1.351 121.838 120.400 0.145 0.000 2.097 236 K HA -0.040 4.298 4.320 0.030 0.000 0.205 236 K C -0.031 176.649 176.600 0.134 0.000 1.050 236 K CA 1.138 57.486 56.287 0.101 0.000 0.938 236 K CB 0.347 32.893 32.500 0.076 0.000 0.718 236 K HN 0.597 nan 8.250 nan 0.000 0.442 237 E N 0.338 120.665 120.200 0.211 0.000 2.248 237 E HA 0.417 4.785 4.350 0.030 0.000 0.267 237 E C -1.263 175.481 176.600 0.240 0.000 0.877 237 E CA -0.692 55.831 56.400 0.204 0.000 0.759 237 E CB 1.846 31.670 29.700 0.206 0.000 1.182 237 E HN -0.030 nan 8.360 nan 0.000 0.418 238 L N -0.912 120.441 121.223 0.216 0.000 2.999 238 L HA 0.655 5.013 4.340 0.030 0.000 0.274 238 L C -1.601 175.420 176.870 0.251 0.000 1.044 238 L CA -0.839 54.150 54.840 0.248 0.000 0.943 238 L CB 1.012 43.229 42.059 0.263 0.000 1.522 238 L HN 0.511 nan 8.230 nan 0.000 0.400 239 I N 0.562 121.302 120.570 0.283 0.000 2.647 239 I HA 0.741 4.929 4.170 0.030 0.000 0.295 239 I C -1.163 175.135 176.117 0.302 0.000 1.078 239 I CA -1.114 60.344 61.300 0.264 0.000 1.048 239 I CB 2.385 40.537 38.000 0.254 0.000 1.239 239 I HN 0.408 nan 8.210 nan 0.000 0.421 240 V N 4.205 124.274 119.914 0.260 0.000 2.531 240 V HA 0.643 4.781 4.120 0.030 0.000 0.301 240 V C -0.027 176.186 176.094 0.199 0.000 1.034 240 V CA -0.626 61.832 62.300 0.263 0.000 0.865 240 V CB 1.667 33.586 31.823 0.160 0.000 0.995 240 V HN 0.811 nan 8.190 nan 0.000 0.424 241 A N 3.865 126.813 122.820 0.214 0.000 2.256 241 A HA 0.803 5.141 4.320 0.030 0.000 0.317 241 A C 0.271 177.920 177.584 0.109 0.000 1.318 241 A CA -0.315 51.815 52.037 0.156 0.000 0.894 241 A CB 0.591 19.696 19.000 0.176 0.000 1.165 241 A HN 1.010 nan 8.150 nan 0.000 0.525 242 S N 1.458 117.171 115.700 0.022 0.000 2.648 242 S HA 0.853 5.341 4.470 0.030 0.000 0.305 242 S C -0.166 174.312 174.600 -0.203 0.000 1.094 242 S CA -0.531 57.611 58.200 -0.095 0.000 0.983 242 S CB 1.774 64.839 63.200 -0.226 0.000 1.101 242 S HN 1.163 nan 8.310 nan 0.000 0.514 243 S N -0.018 115.491 115.700 -0.319 0.000 2.541 243 S HA 0.585 5.073 4.470 0.030 0.000 0.280 243 S C -1.401 172.963 174.600 -0.393 0.000 1.112 243 S CA -0.612 57.411 58.200 -0.296 0.000 0.925 243 S CB 0.760 63.815 63.200 -0.242 0.000 1.067 243 S HN 0.680 nan 8.310 nan 0.000 0.479 244 Y N 2.096 122.403 120.300 0.012 0.000 2.555 244 Y HA 0.373 4.943 4.550 0.033 0.000 0.259 244 Y C 1.607 177.520 175.900 0.023 0.000 1.179 244 Y CA -0.148 58.001 58.100 0.082 0.000 1.230 244 Y CB 0.086 38.537 38.460 -0.014 0.000 1.146 244 Y HN 0.632 nan 8.280 nan 0.000 0.526 248 F N 1.440 121.544 119.950 0.257 0.000 2.682 248 F HA 0.565 5.107 4.527 0.025 0.000 0.308 248 F C 1.613 177.439 175.800 0.043 0.000 1.093 248 F CA 0.343 58.443 58.000 0.166 0.000 1.244 248 F CB 0.784 39.758 39.000 -0.044 0.000 1.052 248 F HN 0.241 nan 8.300 nan 0.000 0.573 249 G N 1.438 110.268 108.800 0.050 0.000 2.305 249 G HA2 -0.311 3.667 3.960 0.030 0.000 0.287 249 G HA3 -0.311 3.667 3.960 0.030 0.000 0.287 249 G C 0.562 175.406 174.900 -0.093 0.000 1.036 249 G CA 0.363 45.407 45.100 -0.094 0.000 0.887 249 G HN 0.438 nan 8.290 nan 0.000 0.505 250 L N -0.595 120.526 121.223 -0.170 0.000 2.872 250 L HA 0.265 4.623 4.340 0.030 0.000 0.245 250 L C 2.191 179.064 176.870 0.004 0.000 1.211 250 L CA -0.746 54.088 54.840 -0.011 0.000 1.013 250 L CB -0.287 41.781 42.059 0.016 0.000 1.326 250 L HN 0.335 nan 8.230 nan 0.000 0.525 251 Y N 0.995 121.364 120.300 0.114 0.000 2.024 251 Y HA -0.429 4.137 4.550 0.027 0.000 0.257 251 Y C 2.462 178.396 175.900 0.056 0.000 1.233 251 Y CA 2.172 60.319 58.100 0.079 0.000 1.087 251 Y CB -0.855 37.652 38.460 0.079 0.000 0.905 251 Y HN 0.547 nan 8.280 nan 0.000 0.503 252 N N -0.346 118.504 118.700 0.249 0.000 2.461 252 N HA -0.089 4.669 4.740 0.030 0.000 0.188 252 N C 0.789 176.352 175.510 0.088 0.000 1.134 252 N CA 0.971 54.105 53.050 0.141 0.000 0.878 252 N CB -0.360 38.196 38.487 0.116 0.000 0.972 252 N HN 0.422 nan 8.380 nan 0.000 0.456 253 E N 0.555 120.806 120.200 0.085 0.000 2.442 253 E HA 0.050 4.418 4.350 0.030 0.000 0.195 253 E C -0.249 176.354 176.600 0.005 0.000 1.030 253 E CA 0.007 56.439 56.400 0.054 0.000 0.869 253 E CB 0.098 29.845 29.700 0.078 0.000 0.857 253 E HN 0.163 nan 8.360 nan 0.000 0.505 254 R N -0.316 120.189 120.500 0.010 0.000 2.958 254 R HA -0.101 4.257 4.340 0.030 0.000 0.277 254 R C -0.985 175.287 176.300 -0.047 0.000 0.940 254 R CA 0.166 56.253 56.100 -0.021 0.000 0.664 254 R CB -3.014 27.253 30.300 -0.055 0.000 1.551 254 R HN -0.068 nan 8.270 nan 0.000 0.455 255 V N 0.578 120.492 119.914 0.000 0.000 2.376 255 V HA 0.882 5.019 4.120 0.030 0.000 0.287 255 V C 1.019 177.230 176.094 0.195 0.000 1.015 255 V CA 0.051 62.377 62.300 0.043 0.000 0.834 255 V CB 2.065 33.910 31.823 0.037 0.000 1.001 255 V HN 0.737 nan 8.190 nan 0.000 0.428 256 G N 2.860 111.784 108.800 0.207 0.000 2.749 256 G HA2 0.932 4.910 3.960 0.030 0.000 0.300 256 G HA3 0.932 4.910 3.960 0.030 0.000 0.300 256 G C -1.446 173.650 174.900 0.327 0.000 1.352 256 G CA -0.186 45.035 45.100 0.202 0.000 0.789 256 G HN 1.151 nan 8.290 nan 0.000 0.509 257 A N -1.637 121.303 122.820 0.201 0.000 2.547 257 A HA 0.602 4.939 4.320 0.030 0.000 0.297 257 A C -1.212 176.466 177.584 0.158 0.000 1.056 257 A CA -0.332 51.855 52.037 0.250 0.000 0.688 257 A CB 1.344 20.475 19.000 0.218 0.000 1.282 257 A HN 1.699 nan 8.150 nan 0.000 0.400 258 C N 2.026 121.441 119.300 0.191 0.000 2.281 258 C HA 0.800 5.277 4.460 0.030 0.000 0.323 258 C C 0.086 175.182 174.990 0.177 0.000 1.270 258 C CA 0.109 59.233 59.018 0.177 0.000 1.559 258 C CB -0.355 27.497 27.740 0.186 0.000 2.239 258 C HN 0.799 nan 8.230 nan 0.000 0.488 259 T N 6.713 121.351 114.554 0.140 0.000 2.770 259 T HA 0.469 4.837 4.350 0.030 0.000 0.283 259 T C -0.675 174.105 174.700 0.134 0.000 0.988 259 T CA -0.233 61.938 62.100 0.119 0.000 0.957 259 T CB 1.119 70.051 68.868 0.106 0.000 0.930 259 T HN 0.591 nan 8.240 nan 0.000 0.443 260 L N 5.410 126.677 121.223 0.073 0.000 2.295 260 L HA 0.722 5.079 4.340 0.030 0.000 0.285 260 L C -0.975 175.919 176.870 0.041 0.000 1.035 260 L CA -0.421 54.456 54.840 0.062 0.000 0.806 260 L CB 1.224 43.296 42.059 0.021 0.000 1.214 260 L HN 0.420 nan 8.230 nan 0.000 0.426 261 V N 4.969 124.933 119.914 0.083 0.000 2.540 261 V HA 0.947 5.084 4.120 0.030 0.000 0.302 261 V C 0.046 176.179 176.094 0.066 0.000 1.035 261 V CA -0.124 62.197 62.300 0.034 0.000 0.873 261 V CB 1.072 32.901 31.823 0.011 0.000 0.992 261 V HN 1.020 nan 8.190 nan 0.000 0.428 262 A N 3.147 125.989 122.820 0.037 0.000 2.483 262 A HA 0.920 5.258 4.320 0.030 0.000 0.286 262 A C 1.075 178.679 177.584 0.033 0.000 1.207 262 A CA 0.071 52.146 52.037 0.064 0.000 0.764 262 A CB 1.176 20.226 19.000 0.084 0.000 1.341 262 A HN 1.168 nan 8.150 nan 0.000 0.428 263 A N -0.564 122.283 122.820 0.044 0.000 1.972 263 A HA 0.237 4.575 4.320 0.030 0.000 0.219 263 A C 0.573 178.160 177.584 0.005 0.000 1.169 263 A CA 2.435 54.487 52.037 0.025 0.000 0.635 263 A CB -0.761 18.259 19.000 0.033 0.000 0.810 263 A HN 1.082 nan 8.150 nan 0.000 0.446 264 D N -4.796 115.609 120.400 0.008 0.000 2.677 264 D HA 0.346 5.004 4.640 0.030 0.000 0.298 264 D C 0.502 176.801 176.300 -0.002 0.000 1.250 264 D CA 0.111 54.109 54.000 -0.003 0.000 0.888 264 D CB 0.444 41.246 40.800 0.003 0.000 1.397 264 D HN -0.161 nan 8.370 nan 0.000 0.461 265 S N -1.036 114.659 115.700 -0.008 0.000 2.368 265 S HA -0.208 4.280 4.470 0.030 0.000 0.225 265 S C 1.479 176.086 174.600 0.011 0.000 1.030 265 S CA 1.620 59.815 58.200 -0.009 0.000 0.999 265 S CB -0.461 62.731 63.200 -0.013 0.000 0.844 265 S HN 0.499 nan 8.310 nan 0.000 0.459 266 E N 0.450 120.661 120.200 0.018 0.000 2.077 266 E HA -0.118 4.249 4.350 0.030 0.000 0.193 266 E C 1.953 178.581 176.600 0.046 0.000 0.989 266 E CA 1.779 58.197 56.400 0.031 0.000 0.800 266 E CB -0.670 29.047 29.700 0.027 0.000 0.746 266 E HN 0.577 nan 8.360 nan 0.000 0.452 267 T N 0.681 115.263 114.554 0.047 0.000 2.812 267 T HA -0.088 4.280 4.350 0.030 0.000 0.264 267 T C 1.936 176.687 174.700 0.085 0.000 1.042 267 T CA 1.149 63.289 62.100 0.068 0.000 1.140 267 T CB -0.345 68.561 68.868 0.064 0.000 0.870 267 T HN 0.045 nan 8.240 nan 0.000 0.445 268 V N 1.927 121.877 119.914 0.060 0.000 2.358 268 V HA -0.164 3.974 4.120 0.030 0.000 0.246 268 V C 1.984 178.133 176.094 0.092 0.000 1.047 268 V CA 1.954 64.289 62.300 0.059 0.000 1.035 268 V CB -0.521 31.297 31.823 -0.007 0.000 0.658 268 V HN 0.360 nan 8.190 nan 0.000 0.452 269 D N -0.310 120.135 120.400 0.075 0.000 2.117 269 D HA -0.190 4.468 4.640 0.030 0.000 0.197 269 D C 2.233 178.627 176.300 0.156 0.000 0.987 269 D CA 1.630 55.700 54.000 0.117 0.000 0.829 269 D CB -0.317 40.529 40.800 0.076 0.000 0.961 269 D HN 0.436 nan 8.370 nan 0.000 0.460 270 R N 0.597 121.171 120.500 0.123 0.000 2.073 270 R HA -0.082 4.276 4.340 0.030 0.000 0.234 270 R C 2.110 178.507 176.300 0.162 0.000 1.134 270 R CA 1.566 57.739 56.100 0.121 0.000 0.952 270 R CB -0.204 30.154 30.300 0.097 0.000 0.850 270 R HN 0.114 nan 8.270 nan 0.000 0.433 271 A N 0.173 123.113 122.820 0.199 0.000 1.902 271 A HA -0.181 4.157 4.320 0.030 0.000 0.217 271 A C 2.003 179.730 177.584 0.238 0.000 1.181 271 A CA 1.234 53.447 52.037 0.294 0.000 0.623 271 A CB -0.786 18.413 19.000 0.333 0.000 0.818 271 A HN 0.517 nan 8.150 nan 0.000 0.443 272 F N 1.921 121.868 119.950 -0.005 0.000 2.269 272 F HA -0.159 4.385 4.527 0.028 0.000 0.301 272 F C 2.725 178.513 175.800 -0.020 0.000 1.082 272 F CA 1.449 59.402 58.000 -0.079 0.000 1.360 272 F CB -0.295 38.674 39.000 -0.052 0.000 1.041 272 F HN 0.345 nan 8.300 nan 0.000 0.512 273 S N -0.611 115.126 115.700 0.062 0.000 2.383 273 S HA -0.234 4.254 4.470 0.030 0.000 0.229 273 S C 1.869 176.440 174.600 -0.048 0.000 1.030 273 S CA 1.176 59.363 58.200 -0.020 0.000 1.002 273 S CB -0.572 62.655 63.200 0.045 0.000 0.829 273 S HN 0.477 nan 8.310 nan 0.000 0.467 274 Q N 0.350 120.182 119.800 0.054 0.000 2.187 274 Q HA 0.163 4.520 4.340 0.030 0.000 0.199 274 Q C 2.113 178.187 176.000 0.124 0.000 0.957 274 Q CA 1.013 56.892 55.803 0.127 0.000 0.857 274 Q CB -0.391 28.503 28.738 0.261 0.000 0.929 274 Q HN 0.740 nan 8.270 nan 0.000 0.453 275 M N 0.711 120.286 119.600 -0.041 0.000 2.117 275 M HA -0.185 4.313 4.480 0.030 0.000 0.262 275 M C 1.791 177.907 176.300 -0.307 0.000 1.065 275 M CA 1.528 56.687 55.300 -0.235 0.000 1.114 275 M CB 0.095 32.358 32.600 -0.561 0.000 1.361 275 M HN -0.032 nan 8.290 nan 0.000 0.408 276 K N 0.184 120.298 120.400 -0.475 0.000 2.032 276 K HA -0.152 4.186 4.320 0.030 0.000 0.209 276 K C 2.011 178.482 176.600 -0.214 0.000 1.048 276 K CA 1.570 57.628 56.287 -0.383 0.000 0.927 276 K CB -0.381 31.896 32.500 -0.371 0.000 0.712 276 K HN 0.472 nan 8.250 nan 0.000 0.441 277 A N 1.505 124.241 122.820 -0.139 0.000 1.908 277 A HA -0.164 4.174 4.320 0.030 0.000 0.218 277 A C 2.374 179.909 177.584 -0.082 0.000 1.181 277 A CA 1.958 53.943 52.037 -0.087 0.000 0.627 277 A CB -0.739 18.238 19.000 -0.037 0.000 0.818 277 A HN 0.361 nan 8.150 nan 0.000 0.445 278 A N -0.234 122.556 122.820 -0.050 0.000 1.940 278 A HA -0.099 4.239 4.320 0.030 0.000 0.219 278 A C 2.122 179.637 177.584 -0.114 0.000 1.176 278 A CA 1.608 53.629 52.037 -0.028 0.000 0.631 278 A CB -0.571 18.468 19.000 0.066 0.000 0.814 278 A HN 0.518 nan 8.150 nan 0.000 0.446 279 I N -1.290 119.161 120.570 -0.197 0.000 2.286 279 I HA -0.194 3.994 4.170 0.030 0.000 0.245 279 I C 2.618 178.455 176.117 -0.466 0.000 1.104 279 I CA 1.484 62.540 61.300 -0.407 0.000 1.397 279 I CB -0.218 37.560 38.000 -0.370 0.000 1.072 279 I HN 0.278 nan 8.210 nan 0.000 0.417 280 R N 1.954 122.280 120.500 -0.290 0.000 2.105 280 R HA -0.129 4.228 4.340 0.030 0.000 0.239 280 R C 1.919 178.106 176.300 -0.188 0.000 1.135 280 R CA 1.971 57.934 56.100 -0.229 0.000 0.967 280 R CB -0.637 29.567 30.300 -0.160 0.000 0.861 280 R HN 0.349 nan 8.270 nan 0.000 0.442 281 A N -0.311 122.419 122.820 -0.151 0.000 2.238 281 A HA 0.055 4.392 4.320 0.030 0.000 0.208 281 A C 1.562 179.094 177.584 -0.087 0.000 1.177 281 A CA 0.769 52.748 52.037 -0.096 0.000 0.804 281 A CB -0.458 18.506 19.000 -0.059 0.000 0.823 281 A HN 0.457 nan 8.150 nan 0.000 0.482 282 N N -0.658 117.948 118.700 -0.155 0.000 2.652 282 N HA 0.032 4.790 4.740 0.030 0.000 0.226 282 N C 0.880 176.373 175.510 -0.028 0.000 1.023 282 N CA 1.578 54.579 53.050 -0.081 0.000 1.126 282 N CB 0.032 38.480 38.487 -0.065 0.000 1.476 282 N HN 0.448 nan 8.380 nan 0.000 0.537 283 Y N -1.553 118.748 120.300 0.001 0.000 2.626 283 Y HA 0.583 5.152 4.550 0.031 0.000 0.248 283 Y C 1.148 177.046 175.900 -0.003 0.000 1.147 283 Y CA 0.276 58.379 58.100 0.005 0.000 1.219 283 Y CB -0.024 38.443 38.460 0.012 0.000 1.279 283 Y HN 0.115 nan 8.280 nan 0.000 0.541 284 S N 1.058 116.594 115.700 -0.273 0.000 1.476 284 S HA -0.311 4.177 4.470 0.030 0.000 0.242 284 S C -0.125 174.380 174.600 -0.158 0.000 0.711 284 S CA 1.995 60.082 58.200 -0.188 0.000 1.268 284 S CB -1.816 61.325 63.200 -0.097 0.000 1.523 284 S HN 1.043 nan 8.310 nan 0.000 0.510 285 N N 0.852 119.583 118.700 0.052 0.000 2.859 285 N HA 0.689 5.447 4.740 0.030 0.000 0.250 285 N C -3.383 172.336 175.510 0.348 0.000 1.341 285 N CA -1.106 52.033 53.050 0.149 0.000 0.881 285 N CB 1.474 40.015 38.487 0.090 0.000 1.516 285 N HN 0.305 nan 8.380 nan 0.000 0.503 286 P HA 0.449 nan 4.420 nan 0.000 0.281 286 P C -2.741 174.570 177.300 0.018 0.000 1.264 286 P CA -1.498 61.685 63.100 0.139 0.000 0.824 286 P CB 0.364 32.106 31.700 0.070 0.000 1.092 287 P HA 0.119 nan 4.420 nan 0.000 0.276 287 P C 0.354 177.603 177.300 -0.084 0.000 1.243 287 P CA -0.011 63.057 63.100 -0.053 0.000 0.768 287 P CB 0.674 32.334 31.700 -0.067 0.000 0.856 288 A N 3.216 126.007 122.820 -0.049 0.000 1.930 288 A HA -0.193 4.145 4.320 0.030 0.000 0.215 288 A C 2.141 179.679 177.584 -0.077 0.000 1.176 288 A CA 1.517 53.509 52.037 -0.075 0.000 0.632 288 A CB -1.530 17.448 19.000 -0.038 0.000 0.819 288 A HN 0.663 nan 8.150 nan 0.000 0.445 289 H N -0.156 118.850 119.070 -0.107 0.000 2.290 289 H HA -0.070 4.488 4.556 0.003 0.000 0.298 289 H C 2.181 177.439 175.328 -0.118 0.000 1.087 289 H CA 2.308 58.300 56.048 -0.092 0.000 1.291 289 H CB -0.551 29.172 29.762 -0.064 0.000 1.369 289 H HN 0.329 nan 8.280 nan 0.000 0.492 290 G N -0.344 108.380 108.800 -0.126 0.000 2.418 290 G HA2 -0.231 3.747 3.960 0.030 0.000 0.217 290 G HA3 -0.231 3.747 3.960 0.030 0.000 0.217 290 G C 1.891 176.596 174.900 -0.325 0.000 1.158 290 G CA 0.915 45.888 45.100 -0.212 0.000 0.771 290 G HN 0.624 nan 8.290 nan 0.000 0.545 291 A N 0.591 123.187 122.820 -0.373 0.000 1.930 291 A HA 0.075 4.413 4.320 0.030 0.000 0.217 291 A C 2.681 180.052 177.584 -0.356 0.000 1.175 291 A CA 2.103 53.797 52.037 -0.571 0.000 0.627 291 A CB -0.525 17.886 19.000 -0.981 0.000 0.815 291 A HN 0.295 nan 8.150 nan 0.000 0.443 292 S N -0.400 115.126 115.700 -0.290 0.000 2.368 292 S HA -0.139 4.349 4.470 0.030 0.000 0.225 292 S C 1.915 176.378 174.600 -0.229 0.000 1.030 292 S CA 1.432 59.510 58.200 -0.204 0.000 0.999 292 S CB -0.450 62.651 63.200 -0.165 0.000 0.844 292 S HN 0.353 nan 8.310 nan 0.000 0.459 293 V N 1.435 121.153 119.914 -0.326 0.000 2.287 293 V HA -0.168 3.970 4.120 0.030 0.000 0.248 293 V C 2.317 178.189 176.094 -0.372 0.000 1.053 293 V CA 1.588 63.701 62.300 -0.313 0.000 1.027 293 V CB -0.756 30.861 31.823 -0.343 0.000 0.646 293 V HN 0.333 nan 8.190 nan 0.000 0.447 294 V N 0.196 119.779 119.914 -0.551 0.000 2.255 294 V HA -0.289 3.848 4.120 0.030 0.000 0.247 294 V C 2.705 178.485 176.094 -0.524 0.000 1.051 294 V CA 2.198 63.956 62.300 -0.902 0.000 1.018 294 V CB -1.175 29.924 31.823 -1.207 0.000 0.641 294 V HN 0.575 nan 8.190 nan 0.000 0.445 295 A N -0.449 122.222 122.820 -0.248 0.000 1.902 295 A HA -0.237 4.101 4.320 0.030 0.000 0.217 295 A C 2.390 179.883 177.584 -0.152 0.000 1.181 295 A CA 2.545 54.493 52.037 -0.148 0.000 0.623 295 A CB -1.021 17.967 19.000 -0.020 0.000 0.818 295 A HN 0.517 nan 8.150 nan 0.000 0.443 296 T N 0.286 114.753 114.554 -0.146 0.000 2.720 296 T HA -0.114 4.254 4.350 0.030 0.000 0.268 296 T C 1.802 176.419 174.700 -0.138 0.000 1.037 296 T CA 1.617 63.645 62.100 -0.120 0.000 1.144 296 T CB -0.389 68.430 68.868 -0.083 0.000 0.864 296 T HN 0.433 nan 8.240 nan 0.000 0.444 297 I N 0.518 120.997 120.570 -0.151 0.000 2.163 297 I HA -0.083 4.105 4.170 0.030 0.000 0.240 297 I C 2.266 178.327 176.117 -0.093 0.000 1.081 297 I CA 1.136 62.379 61.300 -0.094 0.000 1.353 297 I CB -0.336 37.642 38.000 -0.036 0.000 1.054 297 I HN 0.166 nan 8.210 nan 0.000 0.407 298 L N 0.375 121.495 121.223 -0.172 0.000 2.191 298 L HA -0.171 4.187 4.340 0.030 0.000 0.212 298 L C 2.386 179.206 176.870 -0.084 0.000 1.103 298 L CA 1.540 56.297 54.840 -0.139 0.000 0.769 298 L CB -0.544 41.372 42.059 -0.237 0.000 0.908 298 L HN 0.384 nan 8.230 nan 0.000 0.438 299 S N -2.138 113.505 115.700 -0.096 0.000 2.556 299 S HA 0.014 4.502 4.470 0.030 0.000 0.216 299 S C 0.604 175.165 174.600 -0.064 0.000 0.970 299 S CA -0.509 57.648 58.200 -0.072 0.000 0.912 299 S CB -0.245 62.911 63.200 -0.072 0.000 0.790 299 S HN 0.386 nan 8.310 nan 0.000 0.504 300 N N 0.797 119.457 118.700 -0.067 0.000 2.399 300 N HA 0.182 4.939 4.740 0.030 0.000 0.280 300 N C -0.714 174.773 175.510 -0.037 0.000 1.008 300 N CA -0.247 52.761 53.050 -0.070 0.000 0.894 300 N CB 1.803 40.222 38.487 -0.112 0.000 1.273 300 N HN -0.095 nan 8.380 nan 0.000 0.486 301 D N 3.035 123.417 120.400 -0.030 0.000 2.123 301 D HA -0.139 4.519 4.640 0.030 0.000 0.196 301 D C 1.695 177.991 176.300 -0.007 0.000 0.992 301 D CA 1.362 55.354 54.000 -0.013 0.000 0.833 301 D CB -0.074 40.716 40.800 -0.016 0.000 0.954 301 D HN 0.699 nan 8.370 nan 0.000 0.455 302 A N 0.727 123.535 122.820 -0.021 0.000 1.845 302 A HA -0.115 4.223 4.320 0.030 0.000 0.215 302 A C 2.445 180.029 177.584 -0.001 0.000 1.195 302 A CA 0.999 53.026 52.037 -0.016 0.000 0.616 302 A CB -0.918 18.065 19.000 -0.029 0.000 0.832 302 A HN 0.198 nan 8.150 nan 0.000 0.443 303 L N -1.134 120.083 121.223 -0.010 0.000 2.042 303 L HA -0.192 4.166 4.340 0.030 0.000 0.210 303 L C 2.836 179.760 176.870 0.089 0.000 1.076 303 L CA 1.759 56.612 54.840 0.021 0.000 0.749 303 L CB -0.487 41.562 42.059 -0.016 0.000 0.893 303 L HN 0.451 nan 8.230 nan 0.000 0.432 304 R N 0.158 120.711 120.500 0.087 0.000 2.096 304 R HA -0.182 4.176 4.340 0.030 0.000 0.235 304 R C 2.333 178.738 176.300 0.175 0.000 1.127 304 R CA 1.426 57.639 56.100 0.189 0.000 0.968 304 R CB -0.197 30.182 30.300 0.132 0.000 0.861 304 R HN 0.364 nan 8.270 nan 0.000 0.440 305 A N 0.873 123.734 122.820 0.068 0.000 1.898 305 A HA -0.126 4.212 4.320 0.030 0.000 0.216 305 A C 2.105 179.682 177.584 -0.013 0.000 1.181 305 A CA 1.260 53.303 52.037 0.009 0.000 0.620 305 A CB -0.424 18.571 19.000 -0.007 0.000 0.819 305 A HN 0.325 nan 8.150 nan 0.000 0.442 306 I N -2.287 118.295 120.570 0.020 0.000 2.179 306 I HA -0.274 3.914 4.170 0.030 0.000 0.242 306 I C 2.425 178.542 176.117 -0.001 0.000 1.088 306 I CA 1.726 63.030 61.300 0.008 0.000 1.357 306 I CB -0.379 37.640 38.000 0.031 0.000 1.051 306 I HN 0.735 nan 8.210 nan 0.000 0.409 307 W N 2.318 123.545 121.300 -0.122 0.000 2.355 307 W HA -0.197 4.481 4.660 0.030 0.000 0.309 307 W C 2.373 178.738 176.519 -0.256 0.000 1.206 307 W CA 1.575 58.793 57.345 -0.211 0.000 1.284 307 W CB -0.344 28.966 29.460 -0.250 0.000 1.145 307 W HN 0.059 nan 8.180 nan 0.000 0.502 308 E N -0.251 119.631 120.200 -0.530 0.000 2.085 308 E HA -0.340 4.028 4.350 0.030 0.000 0.194 308 E C 2.000 178.245 176.600 -0.591 0.000 0.994 308 E CA 1.722 57.642 56.400 -0.799 0.000 0.801 308 E CB -0.381 29.078 29.700 -0.400 0.000 0.743 308 E HN 0.260 nan 8.360 nan 0.000 0.453 309 Q N 1.190 120.774 119.800 -0.359 0.000 2.119 309 Q HA -0.156 4.202 4.340 0.030 0.000 0.201 309 Q C 1.559 177.379 176.000 -0.300 0.000 0.972 309 Q CA 1.513 57.153 55.803 -0.272 0.000 0.847 309 Q CB 0.050 28.691 28.738 -0.161 0.000 0.903 309 Q HN 0.288 nan 8.270 nan 0.000 0.433 310 E N -0.402 119.607 120.200 -0.319 0.000 2.077 310 E HA -0.193 4.175 4.350 0.030 0.000 0.193 310 E C 1.791 178.134 176.600 -0.428 0.000 0.989 310 E CA 1.134 57.360 56.400 -0.289 0.000 0.800 310 E CB -0.208 29.376 29.700 -0.194 0.000 0.746 310 E HN 0.260 nan 8.360 nan 0.000 0.452 311 L N 0.984 121.795 121.223 -0.687 0.000 2.056 311 L HA -0.129 4.229 4.340 0.030 0.000 0.207 311 L C 2.185 178.681 176.870 -0.623 0.000 1.078 311 L CA 1.912 56.278 54.840 -0.791 0.000 0.749 311 L CB -0.771 40.610 42.059 -1.131 0.000 0.901 311 L HN 0.020 nan 8.230 nan 0.000 0.433 312 T N -0.246 114.005 114.554 -0.505 0.000 2.720 312 T HA -0.188 4.179 4.350 0.030 0.000 0.268 312 T C 1.479 176.027 174.700 -0.253 0.000 1.037 312 T CA 1.657 63.553 62.100 -0.340 0.000 1.144 312 T CB -0.382 68.323 68.868 -0.271 0.000 0.864 312 T HN 0.394 nan 8.240 nan 0.000 0.444 313 D N 0.857 121.116 120.400 -0.234 0.000 2.123 313 D HA -0.040 4.618 4.640 0.030 0.000 0.196 313 D C 2.081 178.303 176.300 -0.130 0.000 0.992 313 D CA 1.097 55.011 54.000 -0.143 0.000 0.833 313 D CB -0.320 40.413 40.800 -0.112 0.000 0.954 313 D HN 0.406 nan 8.370 nan 0.000 0.455 314 M N -0.112 119.327 119.600 -0.269 0.000 2.099 314 M HA -0.101 4.397 4.480 0.030 0.000 0.262 314 M C 2.347 178.584 176.300 -0.106 0.000 1.067 314 M CA 1.117 56.214 55.300 -0.338 0.000 1.124 314 M CB -0.143 32.005 32.600 -0.752 0.000 1.353 314 M HN -0.111 nan 8.290 nan 0.000 0.410 315 R N 0.553 120.923 120.500 -0.217 0.000 2.083 315 R HA -0.201 4.156 4.340 0.030 0.000 0.237 315 R C 2.071 178.366 176.300 -0.009 0.000 1.137 315 R CA 1.923 57.971 56.100 -0.087 0.000 0.951 315 R CB -0.182 30.002 30.300 -0.194 0.000 0.851 315 R HN 0.512 nan 8.270 nan 0.000 0.434 316 Q N -0.514 119.260 119.800 -0.043 0.000 2.119 316 Q HA -0.154 4.203 4.340 0.030 0.000 0.201 316 Q C 2.253 178.272 176.000 0.031 0.000 0.972 316 Q CA 1.215 57.011 55.803 -0.011 0.000 0.847 316 Q CB -0.138 28.580 28.738 -0.034 0.000 0.903 316 Q HN 0.299 nan 8.270 nan 0.000 0.433 317 R N 0.720 121.259 120.500 0.065 0.000 2.096 317 R HA -0.118 4.240 4.340 0.030 0.000 0.235 317 R C 2.132 178.495 176.300 0.106 0.000 1.127 317 R CA 1.031 57.193 56.100 0.103 0.000 0.968 317 R CB -0.139 30.272 30.300 0.185 0.000 0.861 317 R HN 0.238 nan 8.270 nan 0.000 0.440 318 I N 0.513 121.171 120.570 0.148 0.000 2.179 318 I HA -0.293 3.895 4.170 0.030 0.000 0.242 318 I C 2.546 178.698 176.117 0.057 0.000 1.088 318 I CA 1.235 62.599 61.300 0.108 0.000 1.357 318 I CB -0.246 37.842 38.000 0.146 0.000 1.051 318 I HN 0.205 nan 8.210 nan 0.000 0.409 319 Q N 1.115 120.949 119.800 0.057 0.000 2.124 319 Q HA -0.186 4.172 4.340 0.030 0.000 0.202 319 Q C 2.228 178.250 176.000 0.037 0.000 0.977 319 Q CA 1.719 57.548 55.803 0.043 0.000 0.850 319 Q CB -0.123 28.637 28.738 0.036 0.000 0.901 319 Q HN 0.319 nan 8.270 nan 0.000 0.429 320 R N -1.093 119.428 120.500 0.034 0.000 2.096 320 R HA -0.078 4.279 4.340 0.030 0.000 0.235 320 R C 2.102 178.420 176.300 0.031 0.000 1.127 320 R CA 1.460 57.577 56.100 0.029 0.000 0.968 320 R CB -0.206 30.109 30.300 0.026 0.000 0.861 320 R HN 0.351 nan 8.270 nan 0.000 0.440 321 M N 0.223 119.838 119.600 0.026 0.000 2.132 321 M HA -0.100 4.398 4.480 0.030 0.000 0.263 321 M C 2.063 178.385 176.300 0.037 0.000 1.065 321 M CA 1.529 56.837 55.300 0.014 0.000 1.122 321 M CB -0.807 31.776 32.600 -0.027 0.000 1.365 321 M HN 0.082 nan 8.290 nan 0.000 0.411 322 R N -0.157 120.362 120.500 0.033 0.000 2.083 322 R HA -0.224 4.134 4.340 0.030 0.000 0.237 322 R C 2.304 178.662 176.300 0.097 0.000 1.137 322 R CA 1.747 57.888 56.100 0.068 0.000 0.951 322 R CB -0.477 29.855 30.300 0.053 0.000 0.851 322 R HN 0.311 nan 8.270 nan 0.000 0.434 323 Q N 0.893 120.729 119.800 0.060 0.000 2.050 323 Q HA -0.147 4.211 4.340 0.030 0.000 0.202 323 Q C 1.918 177.941 176.000 0.040 0.000 0.980 323 Q CA 1.399 57.227 55.803 0.041 0.000 0.840 323 Q CB -0.284 28.471 28.738 0.028 0.000 0.898 323 Q HN 0.226 nan 8.270 nan 0.000 0.424 324 L N -0.361 120.894 121.223 0.052 0.000 2.093 324 L HA -0.044 4.313 4.340 0.030 0.000 0.208 324 L C 1.977 178.887 176.870 0.067 0.000 1.085 324 L CA 1.541 56.408 54.840 0.044 0.000 0.755 324 L CB -0.790 41.294 42.059 0.042 0.000 0.904 324 L HN 0.352 nan 8.230 nan 0.000 0.435 325 F N -0.673 119.225 119.950 -0.086 0.000 2.069 325 F HA -0.218 4.327 4.527 0.031 0.000 0.298 325 F C 2.253 177.948 175.800 -0.175 0.000 1.113 325 F CA 2.064 59.984 58.000 -0.134 0.000 1.214 325 F CB -0.733 38.186 39.000 -0.136 0.000 0.978 325 F HN -0.081 nan 8.300 nan 0.000 0.474 326 V N 0.959 120.792 119.914 -0.135 0.000 2.295 326 V HA -0.350 3.788 4.120 0.030 0.000 0.246 326 V C 2.259 178.241 176.094 -0.187 0.000 1.049 326 V CA 2.198 64.358 62.300 -0.232 0.000 1.024 326 V CB -0.924 30.848 31.823 -0.085 0.000 0.648 326 V HN 0.347 nan 8.190 nan 0.000 0.447 327 N N 0.227 118.866 118.700 -0.101 0.000 2.104 327 N HA -0.145 4.613 4.740 0.030 0.000 0.190 327 N C 1.898 177.346 175.510 -0.105 0.000 1.024 327 N CA 2.073 55.077 53.050 -0.077 0.000 0.853 327 N CB -0.792 37.672 38.487 -0.039 0.000 1.008 327 N HN 0.481 nan 8.380 nan 0.000 0.424 328 T N 1.756 116.234 114.554 -0.126 0.000 2.821 328 T HA 0.061 4.429 4.350 0.030 0.000 0.267 328 T C 2.149 176.728 174.700 -0.202 0.000 1.046 328 T CA 0.453 62.476 62.100 -0.128 0.000 1.139 328 T CB -0.217 68.600 68.868 -0.085 0.000 0.871 328 T HN 0.117 nan 8.240 nan 0.000 0.454 329 L N 0.873 121.881 121.223 -0.359 0.000 2.042 329 L HA -0.187 4.171 4.340 0.030 0.000 0.210 329 L C 2.881 179.621 176.870 -0.217 0.000 1.076 329 L CA 1.433 56.020 54.840 -0.420 0.000 0.749 329 L CB -0.516 41.053 42.059 -0.817 0.000 0.893 329 L HN 0.263 nan 8.230 nan 0.000 0.432 330 Q N 0.562 120.268 119.800 -0.156 0.000 2.050 330 Q HA -0.274 4.084 4.340 0.030 0.000 0.202 330 Q C 2.056 178.021 176.000 -0.059 0.000 0.980 330 Q CA 2.070 57.831 55.803 -0.069 0.000 0.840 330 Q CB -0.191 28.519 28.738 -0.046 0.000 0.898 330 Q HN 0.469 nan 8.270 nan 0.000 0.424 331 E N -0.356 119.803 120.200 -0.069 0.000 2.097 331 E HA -0.233 4.135 4.350 0.030 0.000 0.196 331 E C 1.008 177.577 176.600 -0.051 0.000 1.000 331 E CA 1.258 57.627 56.400 -0.052 0.000 0.804 331 E CB 0.008 29.677 29.700 -0.051 0.000 0.740 331 E HN 0.148 nan 8.360 nan 0.000 0.454 332 K N -0.395 119.961 120.400 -0.073 0.000 2.487 332 K HA 0.052 4.390 4.320 0.030 0.000 0.192 332 K C 0.826 177.394 176.600 -0.053 0.000 1.027 332 K CA 0.762 57.009 56.287 -0.067 0.000 1.054 332 K CB 0.418 32.862 32.500 -0.093 0.000 0.824 332 K HN 0.372 nan 8.250 nan 0.000 0.510 333 G N 1.018 109.792 108.800 -0.043 0.000 2.204 333 G HA2 -0.304 3.674 3.960 0.030 0.000 0.244 333 G HA3 -0.304 3.674 3.960 0.030 0.000 0.244 333 G C 0.946 175.840 174.900 -0.009 0.000 1.062 333 G CA 0.386 45.474 45.100 -0.021 0.000 0.798 333 G HN 0.354 nan 8.290 nan 0.000 0.496 334 A N 0.368 123.180 122.820 -0.012 0.000 1.933 334 A HA 0.156 4.494 4.320 0.030 0.000 0.218 334 A C 1.885 179.517 177.584 0.080 0.000 1.175 334 A CA 1.898 53.962 52.037 0.045 0.000 0.628 334 A CB -0.362 18.682 19.000 0.074 0.000 0.814 334 A HN 2.019 nan 8.150 nan 0.000 0.444 335 N N -1.450 117.285 118.700 0.058 0.000 2.714 335 N HA -0.201 4.557 4.740 0.030 0.000 0.250 335 N C -0.096 175.444 175.510 0.050 0.000 1.117 335 N CA 1.488 54.565 53.050 0.045 0.000 0.719 335 N CB -1.176 37.328 38.487 0.029 0.000 1.081 335 N HN 0.867 nan 8.380 nan 0.000 0.557 336 R N -1.935 118.612 120.500 0.079 0.000 2.808 336 R HA 0.532 4.890 4.340 0.030 0.000 0.272 336 R C -1.238 175.057 176.300 -0.009 0.000 0.995 336 R CA -1.018 55.087 56.100 0.009 0.000 0.917 336 R CB 0.645 30.911 30.300 -0.056 0.000 1.217 336 R HN -0.016 nan 8.270 nan 0.000 0.471 337 D N 0.804 121.166 120.400 -0.064 0.000 2.339 337 D HA 0.102 4.760 4.640 0.030 0.000 0.256 337 D C -0.722 175.485 176.300 -0.155 0.000 1.214 337 D CA -0.048 53.938 54.000 -0.023 0.000 0.877 337 D CB 0.302 41.126 40.800 0.041 0.000 1.111 337 D HN 0.515 nan 8.370 nan 0.000 0.478 338 F N 1.698 121.573 119.950 -0.125 0.000 2.683 338 F HA 0.136 4.680 4.527 0.030 0.000 0.306 338 F C 2.159 177.600 175.800 -0.598 0.000 1.102 338 F CA -0.318 57.384 58.000 -0.497 0.000 1.244 338 F CB 0.443 39.163 39.000 -0.468 0.000 1.029 338 F HN 0.289 nan 8.300 nan 0.000 0.545 339 S N 0.610 116.249 115.700 -0.101 0.000 2.440 339 S HA -0.231 4.256 4.470 0.030 0.000 0.238 339 S C 1.965 176.561 174.600 -0.007 0.000 1.010 339 S CA 1.475 59.656 58.200 -0.032 0.000 0.972 339 S CB -0.661 62.566 63.200 0.046 0.000 0.774 339 S HN 0.617 nan 8.310 nan 0.000 0.501 340 F N 1.285 121.308 119.950 0.123 0.000 2.202 340 F HA -0.076 4.469 4.527 0.029 0.000 0.301 340 F C 1.718 177.612 175.800 0.156 0.000 1.082 340 F CA 0.491 58.573 58.000 0.136 0.000 1.313 340 F CB -0.855 38.241 39.000 0.159 0.000 1.024 340 F HN 0.103 nan 8.300 nan 0.000 0.495 341 I N 1.282 121.695 120.570 -0.262 0.000 2.286 341 I HA -0.246 3.942 4.170 0.030 0.000 0.248 341 I C 2.487 178.646 176.117 0.070 0.000 1.115 341 I CA 1.427 62.714 61.300 -0.022 0.000 1.392 341 I CB -1.039 36.941 38.000 -0.034 0.000 1.065 341 I HN 0.300 nan 8.210 nan 0.000 0.418 342 I N 0.440 121.037 120.570 0.043 0.000 2.394 342 I HA -0.231 3.957 4.170 0.030 0.000 0.251 342 I C 2.247 178.414 176.117 0.084 0.000 1.136 342 I CA 0.972 62.308 61.300 0.060 0.000 1.425 342 I CB -0.230 37.795 38.000 0.042 0.000 1.079 342 I HN 0.084 nan 8.210 nan 0.000 0.425 343 K N 0.604 121.072 120.400 0.113 0.000 2.305 343 K HA 0.085 4.422 4.320 0.030 0.000 0.199 343 K C 0.724 177.407 176.600 0.138 0.000 1.047 343 K CA 0.448 56.808 56.287 0.123 0.000 0.976 343 K CB -0.187 32.395 32.500 0.137 0.000 0.765 343 K HN 0.431 nan 8.250 nan 0.000 0.474 344 Q N 1.018 120.916 119.800 0.164 0.000 2.417 344 Q HA 0.116 4.474 4.340 0.030 0.000 0.241 344 Q C -0.393 175.681 176.000 0.124 0.000 1.008 344 Q CA -0.019 55.884 55.803 0.166 0.000 0.901 344 Q CB 0.596 29.462 28.738 0.213 0.000 1.259 344 Q HN -0.013 nan 8.270 nan 0.000 0.489 345 N N 0.252 119.024 118.700 0.120 0.000 2.354 345 N HA 0.576 5.334 4.740 0.030 0.000 0.287 345 N C -0.316 175.225 175.510 0.051 0.000 1.016 345 N CA 0.356 53.470 53.050 0.107 0.000 0.871 345 N CB 1.823 40.400 38.487 0.149 0.000 1.299 345 N HN 0.839 nan 8.380 nan 0.000 0.482 346 G N 0.870 109.684 108.800 0.023 0.000 2.500 346 G HA2 -0.210 3.768 3.960 0.030 0.000 0.209 346 G HA3 -0.210 3.768 3.960 0.030 0.000 0.209 346 G C 0.658 175.417 174.900 -0.236 0.000 1.283 346 G CA -0.223 44.813 45.100 -0.106 0.000 0.960 346 G HN 0.425 nan 8.290 nan 0.000 0.528 347 M N -0.541 118.721 119.600 -0.564 0.000 2.349 347 M HA 0.276 4.774 4.480 0.030 0.000 0.266 347 M C 0.304 176.251 176.300 -0.589 0.000 1.076 347 M CA 1.308 56.197 55.300 -0.684 0.000 1.126 347 M CB -0.009 31.879 32.600 -1.187 0.000 1.392 347 M HN 0.200 nan 8.290 nan 0.000 0.440 348 F N -0.126 119.704 119.950 -0.200 0.000 2.480 348 F HA 0.541 5.086 4.527 0.030 0.000 0.329 348 F C 0.124 175.856 175.800 -0.112 0.000 1.091 348 F CA -1.140 56.761 58.000 -0.165 0.000 0.972 348 F CB 1.650 40.520 39.000 -0.216 0.000 1.150 348 F HN -0.257 nan 8.300 nan 0.000 0.467 349 S N 1.492 117.279 115.700 0.146 0.000 2.556 349 S HA 0.600 5.088 4.470 0.030 0.000 0.271 349 S C -1.460 173.253 174.600 0.188 0.000 1.135 349 S CA -0.623 57.654 58.200 0.129 0.000 0.858 349 S CB 1.230 64.557 63.200 0.212 0.000 1.114 349 S HN 0.225 nan 8.310 nan 0.000 0.468 350 F N 2.602 122.625 119.950 0.123 0.000 2.427 350 F HA 0.229 4.774 4.527 0.030 0.000 0.352 350 F C 1.951 177.910 175.800 0.265 0.000 1.100 350 F CA -0.994 57.067 58.000 0.101 0.000 1.191 350 F CB 1.004 39.975 39.000 -0.050 0.000 1.128 350 F HN 0.694 nan 8.300 nan 0.000 0.533 351 S N 1.063 117.042 115.700 0.465 0.000 2.489 351 S HA 0.182 4.670 4.470 0.030 0.000 0.228 351 S C 1.672 176.571 174.600 0.499 0.000 0.995 351 S CA 0.416 58.932 58.200 0.526 0.000 0.934 351 S CB -0.336 63.113 63.200 0.415 0.000 0.771 351 S HN 1.232 nan 8.310 nan 0.000 0.522 352 G N 0.809 109.783 108.800 0.290 0.000 2.176 352 G HA2 -0.220 3.758 3.960 0.030 0.000 0.253 352 G HA3 -0.220 3.758 3.960 0.030 0.000 0.253 352 G C -0.024 174.979 174.900 0.171 0.000 0.979 352 G CA 0.215 45.433 45.100 0.197 0.000 0.641 352 G HN 0.528 nan 8.290 nan 0.000 0.530 353 L N 1.918 123.246 121.223 0.175 0.000 2.417 353 L HA 0.474 4.832 4.340 0.030 0.000 0.268 353 L C 1.678 178.578 176.870 0.050 0.000 1.158 353 L CA 0.108 55.022 54.840 0.123 0.000 0.819 353 L CB 0.748 42.888 42.059 0.136 0.000 1.112 353 L HN 0.421 nan 8.230 nan 0.000 0.458 354 T N -1.441 113.136 114.554 0.038 0.000 2.816 354 T HA 0.145 4.513 4.350 0.030 0.000 0.282 354 T C 1.028 175.727 174.700 -0.001 0.000 0.993 354 T CA -0.629 61.474 62.100 0.005 0.000 0.994 354 T CB 0.966 69.841 68.868 0.012 0.000 1.025 354 T HN 0.765 nan 8.240 nan 0.000 0.529 355 K N 0.377 120.766 120.400 -0.018 0.000 2.103 355 K HA -0.189 4.149 4.320 0.030 0.000 0.207 355 K C 1.634 178.234 176.600 -0.001 0.000 1.048 355 K CA 1.703 57.981 56.287 -0.016 0.000 0.930 355 K CB -0.281 32.205 32.500 -0.023 0.000 0.716 355 K HN 0.614 nan 8.250 nan 0.000 0.444 356 E N 1.284 121.487 120.200 0.005 0.000 2.107 356 E HA -0.109 4.259 4.350 0.030 0.000 0.191 356 E C 2.161 178.777 176.600 0.027 0.000 0.982 356 E CA 1.254 57.662 56.400 0.013 0.000 0.809 356 E CB -0.050 29.658 29.700 0.014 0.000 0.756 356 E HN 0.416 nan 8.360 nan 0.000 0.459 357 Q N 0.023 119.845 119.800 0.036 0.000 2.124 357 Q HA -0.123 4.235 4.340 0.030 0.000 0.202 357 Q C 2.185 178.217 176.000 0.053 0.000 0.977 357 Q CA 1.313 57.149 55.803 0.054 0.000 0.850 357 Q CB -0.029 28.747 28.738 0.063 0.000 0.901 357 Q HN 0.164 nan 8.270 nan 0.000 0.429 358 V N 0.838 120.774 119.914 0.036 0.000 2.307 358 V HA -0.245 3.893 4.120 0.030 0.000 0.245 358 V C 2.132 178.227 176.094 0.001 0.000 1.045 358 V CA 1.404 63.719 62.300 0.025 0.000 1.024 358 V CB -0.503 31.331 31.823 0.018 0.000 0.651 358 V HN 0.324 nan 8.190 nan 0.000 0.449 359 L N 0.430 121.651 121.223 -0.003 0.000 2.042 359 L HA -0.176 4.182 4.340 0.030 0.000 0.210 359 L C 2.559 179.422 176.870 -0.011 0.000 1.076 359 L CA 2.162 56.989 54.840 -0.021 0.000 0.749 359 L CB -0.791 41.261 42.059 -0.013 0.000 0.893 359 L HN 0.214 nan 8.230 nan 0.000 0.432 360 R N -0.831 119.688 120.500 0.031 0.000 2.081 360 R HA -0.155 4.203 4.340 0.030 0.000 0.235 360 R C 2.360 178.748 176.300 0.147 0.000 1.131 360 R CA 1.743 57.887 56.100 0.073 0.000 0.960 360 R CB -0.361 30.005 30.300 0.110 0.000 0.856 360 R HN 0.445 nan 8.270 nan 0.000 0.436 361 L N 0.309 121.620 121.223 0.146 0.000 2.042 361 L HA -0.237 4.121 4.340 0.030 0.000 0.210 361 L C 2.861 179.792 176.870 0.102 0.000 1.076 361 L CA 1.923 56.882 54.840 0.198 0.000 0.749 361 L CB -0.426 41.686 42.059 0.088 0.000 0.893 361 L HN 0.297 nan 8.230 nan 0.000 0.432 362 R N 0.320 120.765 120.500 -0.091 0.000 2.066 362 R HA -0.161 4.197 4.340 0.030 0.000 0.232 362 R C 2.041 178.219 176.300 -0.204 0.000 1.131 362 R CA 1.659 57.543 56.100 -0.361 0.000 0.955 362 R CB -0.183 29.767 30.300 -0.584 0.000 0.851 362 R HN 0.351 nan 8.270 nan 0.000 0.432 363 E N 0.047 120.181 120.200 -0.110 0.000 2.072 363 E HA -0.141 4.227 4.350 0.030 0.000 0.190 363 E C 1.796 178.335 176.600 -0.101 0.000 0.982 363 E CA 1.400 57.751 56.400 -0.081 0.000 0.803 363 E CB 0.127 29.790 29.700 -0.061 0.000 0.755 363 E HN 0.548 nan 8.360 nan 0.000 0.453 364 E N -0.563 119.550 120.200 -0.144 0.000 2.276 364 E HA 0.010 4.378 4.350 0.030 0.000 0.193 364 E C 1.002 177.225 176.600 -0.628 0.000 0.983 364 E CA 0.505 56.659 56.400 -0.410 0.000 0.861 364 E CB 0.292 29.663 29.700 -0.549 0.000 0.817 364 E HN 0.256 nan 8.360 nan 0.000 0.485 365 F N -0.194 119.760 119.950 0.007 0.000 2.767 365 F HA 0.329 4.874 4.527 0.029 0.000 0.323 365 F C 1.370 177.212 175.800 0.070 0.000 1.091 365 F CA 0.167 58.187 58.000 0.033 0.000 1.192 365 F CB 1.108 40.128 39.000 0.034 0.000 1.056 365 F HN 0.020 nan 8.300 nan 0.000 0.571 366 G N 1.662 110.581 108.800 0.199 0.000 2.225 366 G HA2 -0.259 3.719 3.960 0.030 0.000 0.267 366 G HA3 -0.259 3.719 3.960 0.030 0.000 0.267 366 G C -0.167 175.001 174.900 0.446 0.000 1.024 366 G CA 0.303 45.586 45.100 0.305 0.000 0.784 366 G HN 0.183 nan 8.290 nan 0.000 0.507 367 V N 0.531 120.615 119.914 0.283 0.000 2.370 367 V HA 0.542 4.680 4.120 0.030 0.000 0.279 367 V C -0.235 175.960 176.094 0.168 0.000 1.029 367 V CA -0.851 61.618 62.300 0.282 0.000 0.870 367 V CB 1.034 32.959 31.823 0.170 0.000 0.984 367 V HN 0.230 nan 8.190 nan 0.000 0.451 368 Y N 3.441 123.796 120.300 0.093 0.000 2.334 368 Y HA 0.749 5.318 4.550 0.031 0.000 0.336 368 Y C 0.430 176.332 175.900 0.003 0.000 0.960 368 Y CA -0.400 57.733 58.100 0.055 0.000 1.164 368 Y CB 1.695 40.175 38.460 0.034 0.000 1.155 368 Y HN 0.747 nan 8.280 nan 0.000 0.478 369 A N 2.025 124.910 122.820 0.107 0.000 2.437 369 A HA 0.855 5.193 4.320 0.030 0.000 0.292 369 A C -0.575 177.050 177.584 0.069 0.000 1.173 369 A CA -0.748 51.338 52.037 0.081 0.000 0.785 369 A CB 0.707 19.751 19.000 0.074 0.000 1.351 369 A HN 0.666 nan 8.150 nan 0.000 0.431 370 V N -1.676 118.273 119.914 0.058 0.000 3.003 370 V HA 0.549 4.687 4.120 0.030 0.000 0.305 370 V C 1.436 177.550 176.094 0.033 0.000 1.078 370 V CA 0.318 62.642 62.300 0.041 0.000 1.083 370 V CB 0.371 32.208 31.823 0.023 0.000 1.039 370 V HN 1.747 nan 8.190 nan 0.000 0.481 371 A N 2.347 125.175 122.820 0.014 0.000 1.986 371 A HA -0.155 4.183 4.320 0.030 0.000 0.220 371 A C 2.305 179.868 177.584 -0.035 0.000 1.171 371 A CA 2.606 54.640 52.037 -0.006 0.000 0.640 371 A CB -1.208 17.784 19.000 -0.012 0.000 0.811 371 A HN 1.697 nan 8.150 nan 0.000 0.451 372 S N -1.848 113.829 115.700 -0.039 0.000 2.555 372 S HA 0.311 4.799 4.470 0.030 0.000 0.230 372 S C 1.439 175.877 174.600 -0.270 0.000 0.978 372 S CA 1.165 59.255 58.200 -0.183 0.000 0.934 372 S CB -0.508 62.639 63.200 -0.090 0.000 0.766 372 S HN 2.034 nan 8.310 nan 0.000 0.533 373 G N 1.386 110.165 108.800 -0.034 0.000 2.131 373 G HA2 -0.279 3.699 3.960 0.030 0.000 0.223 373 G HA3 -0.279 3.699 3.960 0.030 0.000 0.223 373 G C 0.022 175.059 174.900 0.229 0.000 0.990 373 G CA -0.039 45.094 45.100 0.056 0.000 0.671 373 G HN 0.718 nan 8.290 nan 0.000 0.521 374 R N 0.490 121.170 120.500 0.299 0.000 2.399 374 R HA 0.411 4.768 4.340 0.030 0.000 0.324 374 R C 0.555 176.951 176.300 0.161 0.000 1.030 374 R CA 0.508 56.781 56.100 0.287 0.000 0.984 374 R CB 0.207 30.590 30.300 0.139 0.000 0.961 374 R HN 0.746 nan 8.270 nan 0.000 0.433 375 V N 1.903 121.916 119.914 0.165 0.000 2.628 375 V HA 0.375 4.512 4.120 0.030 0.000 0.306 375 V C -0.338 175.841 176.094 0.142 0.000 1.045 375 V CA -1.051 61.305 62.300 0.093 0.000 0.905 375 V CB 1.800 33.613 31.823 -0.016 0.000 0.997 375 V HN 0.843 nan 8.190 nan 0.000 0.436 376 N N 2.820 121.586 118.700 0.110 0.000 2.469 376 N HA 0.260 5.018 4.740 0.030 0.000 0.239 376 N C 1.077 176.505 175.510 -0.136 0.000 1.053 376 N CA -0.121 52.949 53.050 0.033 0.000 0.937 376 N CB 1.755 40.279 38.487 0.062 0.000 1.163 376 N HN 0.909 nan 8.380 nan 0.000 0.509 377 V N 2.195 121.997 119.914 -0.187 0.000 2.720 377 V HA -0.091 4.046 4.120 0.030 0.000 0.256 377 V C 1.908 177.889 176.094 -0.189 0.000 1.082 377 V CA 1.799 63.962 62.300 -0.229 0.000 1.101 377 V CB -0.858 30.840 31.823 -0.208 0.000 0.693 377 V HN 0.638 nan 8.190 nan 0.000 0.479 378 A N 0.987 123.692 122.820 -0.192 0.000 2.168 378 A HA 0.230 4.568 4.320 0.030 0.000 0.215 378 A C 2.170 179.601 177.584 -0.254 0.000 1.152 378 A CA 1.118 53.018 52.037 -0.228 0.000 0.716 378 A CB -1.056 17.784 19.000 -0.267 0.000 0.794 378 A HN 0.753 nan 8.150 nan 0.000 0.465 379 G N -0.937 107.743 108.800 -0.200 0.000 2.848 379 G HA2 0.223 4.200 3.960 0.030 0.000 0.208 379 G HA3 0.223 4.200 3.960 0.030 0.000 0.208 379 G C 0.595 175.409 174.900 -0.142 0.000 1.152 379 G CA -0.113 44.883 45.100 -0.173 0.000 0.789 379 G HN 0.483 nan 8.290 nan 0.000 0.531 380 M N 1.407 120.918 119.600 -0.148 0.000 2.277 380 M HA 0.451 4.949 4.480 0.030 0.000 0.350 380 M C 0.102 176.353 176.300 -0.081 0.000 1.180 380 M CA -0.256 54.978 55.300 -0.109 0.000 1.103 380 M CB 1.932 34.449 32.600 -0.138 0.000 1.577 380 M HN 0.073 nan 8.290 nan 0.000 0.459 381 T N -1.246 113.281 114.554 -0.045 0.000 2.896 381 T HA 0.478 4.846 4.350 0.030 0.000 0.297 381 T C -2.588 172.108 174.700 -0.007 0.000 1.108 381 T CA -1.776 60.306 62.100 -0.030 0.000 1.004 381 T CB 1.848 70.699 68.868 -0.029 0.000 1.159 381 T HN 0.263 nan 8.240 nan 0.000 0.499 382 P HA -0.088 nan 4.420 nan 0.000 0.216 382 P C 0.919 178.224 177.300 0.008 0.000 1.150 382 P CA 1.139 64.243 63.100 0.007 0.000 0.843 382 P CB 0.048 31.752 31.700 0.006 0.000 0.787 383 D N -1.285 119.119 120.400 0.007 0.000 2.123 383 D HA -0.104 4.554 4.640 0.030 0.000 0.200 383 D C 1.538 177.848 176.300 0.017 0.000 0.976 383 D CA 1.133 55.139 54.000 0.011 0.000 0.831 383 D CB -0.833 39.973 40.800 0.010 0.000 0.974 383 D HN 0.471 nan 8.370 nan 0.000 0.469 384 N N -0.358 118.352 118.700 0.016 0.000 2.336 384 N HA -0.041 4.717 4.740 0.030 0.000 0.189 384 N C 1.729 177.258 175.510 0.031 0.000 1.113 384 N CA -0.101 52.965 53.050 0.027 0.000 0.858 384 N CB 0.051 38.555 38.487 0.029 0.000 0.970 384 N HN -0.073 nan 8.380 nan 0.000 0.471 385 M N 1.952 121.569 119.600 0.028 0.000 2.086 385 M HA 0.021 4.518 4.480 0.030 0.000 0.261 385 M C 2.193 178.512 176.300 0.032 0.000 1.067 385 M CA 1.392 56.719 55.300 0.045 0.000 1.116 385 M CB -0.402 32.226 32.600 0.046 0.000 1.348 385 M HN 0.324 nan 8.290 nan 0.000 0.407 386 A N 0.775 123.604 122.820 0.015 0.000 1.858 386 A HA -0.072 4.266 4.320 0.030 0.000 0.216 386 A C -0.273 177.311 177.584 -0.000 0.000 1.190 386 A CA 1.717 53.753 52.037 -0.001 0.000 0.617 386 A CB -2.346 16.653 19.000 -0.000 0.000 0.827 386 A HN 0.487 nan 8.150 nan 0.000 0.443 387 P HA -0.167 nan 4.420 nan 0.000 0.215 387 P C 1.854 179.163 177.300 0.015 0.000 1.153 387 P CA 1.049 64.165 63.100 0.027 0.000 0.853 387 P CB -0.214 31.517 31.700 0.053 0.000 0.788 388 L N -0.139 121.103 121.223 0.032 0.000 1.990 388 L HA -0.229 4.129 4.340 0.030 0.000 0.213 388 L C 2.472 179.340 176.870 -0.002 0.000 1.072 388 L CA 2.176 57.041 54.840 0.041 0.000 0.755 388 L CB -0.861 41.244 42.059 0.077 0.000 0.889 388 L HN 0.008 nan 8.230 nan 0.000 0.432 389 C N -0.260 119.029 119.300 -0.019 0.000 2.450 389 C HA -0.097 4.381 4.460 0.030 0.000 0.279 389 C C 2.475 177.378 174.990 -0.146 0.000 1.335 389 C CA 0.609 59.562 59.018 -0.110 0.000 1.749 389 C CB -0.896 26.754 27.740 -0.151 0.000 1.963 389 C HN 0.572 nan 8.230 nan 0.000 0.501 390 E N 1.212 121.344 120.200 -0.113 0.000 2.077 390 E HA -0.169 4.199 4.350 0.030 0.000 0.193 390 E C 2.371 178.820 176.600 -0.252 0.000 0.989 390 E CA 1.373 57.697 56.400 -0.126 0.000 0.800 390 E CB -0.233 29.431 29.700 -0.060 0.000 0.746 390 E HN 0.671 nan 8.360 nan 0.000 0.452 391 A N 1.181 123.797 122.820 -0.340 0.000 1.877 391 A HA -0.190 4.148 4.320 0.030 0.000 0.216 391 A C 2.181 179.378 177.584 -0.645 0.000 1.186 391 A CA 1.175 52.731 52.037 -0.801 0.000 0.620 391 A CB -0.603 18.082 19.000 -0.525 0.000 0.822 391 A HN 0.141 nan 8.150 nan 0.000 0.443 392 I N -0.526 119.861 120.570 -0.304 0.000 2.179 392 I HA -0.215 3.972 4.170 0.030 0.000 0.242 392 I C 2.353 178.377 176.117 -0.154 0.000 1.088 392 I CA 1.158 62.353 61.300 -0.175 0.000 1.357 392 I CB -0.391 37.545 38.000 -0.107 0.000 1.051 392 I HN 0.147 nan 8.210 nan 0.000 0.409 393 V N 1.195 121.008 119.914 -0.167 0.000 2.380 393 V HA -0.338 3.800 4.120 0.030 0.000 0.251 393 V C 2.676 178.716 176.094 -0.089 0.000 1.063 393 V CA 2.072 64.311 62.300 -0.102 0.000 1.055 393 V CB -0.997 30.767 31.823 -0.099 0.000 0.657 393 V HN 0.530 nan 8.190 nan 0.000 0.455 394 A N 0.124 122.838 122.820 -0.177 0.000 2.015 394 A HA -0.094 4.244 4.320 0.030 0.000 0.219 394 A C 2.181 179.759 177.584 -0.011 0.000 1.163 394 A CA 1.872 53.846 52.037 -0.106 0.000 0.646 394 A CB -0.433 18.440 19.000 -0.211 0.000 0.806 394 A HN 0.752 nan 8.150 nan 0.000 0.448 395 V N -2.771 117.110 119.914 -0.055 0.000 3.647 395 V HA 0.323 4.461 4.120 0.030 0.000 0.279 395 V C 0.954 177.078 176.094 0.049 0.000 1.314 395 V CA -0.262 62.065 62.300 0.045 0.000 1.125 395 V CB -1.007 30.852 31.823 0.061 0.000 0.907 395 V HN 0.330 nan 8.190 nan 0.000 0.434 396 L N 0.000 121.246 121.223 0.038 0.000 2.949 396 L HA 0.000 4.358 4.340 0.030 0.000 0.249 396 L CA 0.000 54.877 54.840 0.062 0.000 0.813 396 L CB 0.000 42.103 42.059 0.073 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502