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 1cb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHAFTNA GFNVVNIGVL SPQELFIKAA DATA SEQUENCE IETKADAILV SSLYGQGEID CKGLRQKCDE AGLEGILLYV GGNIVVGKQH DATA SEQUENCE WPDVEKRFKD MGYDRVYAPG TPPEVGIADL KKDLNIE 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 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.216 0.000 1.302 2 E N 2.698 122.816 120.200 -0.136 0.000 2.398 2 E HA 0.063 4.412 4.350 -0.000 0.000 0.263 2 E C -0.875 175.624 176.600 -0.169 0.000 1.046 2 E CA 0.040 56.372 56.400 -0.114 0.000 0.908 2 E CB 0.942 30.603 29.700 -0.066 0.000 0.963 2 E HN 0.504 nan 8.360 nan 0.000 0.431 3 K N 3.966 124.295 120.400 -0.118 0.000 2.262 3 K HA 0.070 4.390 4.320 -0.000 0.000 0.288 3 K C -0.725 175.848 176.600 -0.044 0.000 1.090 3 K CA -0.238 55.985 56.287 -0.108 0.000 0.918 3 K CB 0.236 32.703 32.500 -0.056 0.000 1.139 3 K HN 0.196 nan 8.250 nan 0.000 0.462 4 K N 2.082 122.465 120.400 -0.028 0.000 2.238 4 K HA 0.366 4.686 4.320 -0.000 0.000 0.239 4 K C -0.492 176.250 176.600 0.237 0.000 0.987 4 K CA -0.783 55.584 56.287 0.133 0.000 0.857 4 K CB 1.982 34.624 32.500 0.236 0.000 1.154 4 K HN 0.383 nan 8.250 nan 0.000 0.439 5 T N 1.862 116.521 114.554 0.175 0.000 2.823 5 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 5 T C 0.114 174.865 174.700 0.084 0.000 0.998 5 T CA -0.698 61.481 62.100 0.133 0.000 0.994 5 T CB 0.559 69.469 68.868 0.070 0.000 0.960 5 T HN 0.560 nan 8.240 nan 0.000 0.448 6 I N -0.278 120.313 120.570 0.035 0.000 2.785 6 I HA 0.856 5.025 4.170 -0.000 0.000 0.302 6 I C -1.106 174.973 176.117 -0.063 0.000 1.069 6 I CA -1.285 59.969 61.300 -0.075 0.000 1.045 6 I CB 1.880 39.731 38.000 -0.247 0.000 1.236 6 I HN 0.237 nan 8.210 nan 0.000 0.429 7 V N 5.184 125.066 119.914 -0.055 0.000 2.472 7 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 7 V C -0.322 175.761 176.094 -0.019 0.000 1.037 7 V CA -0.507 61.782 62.300 -0.018 0.000 0.908 7 V CB 1.466 33.319 31.823 0.049 0.000 0.985 7 V HN 0.617 nan 8.190 nan 0.000 0.454 8 L N 4.226 125.421 121.223 -0.046 0.000 2.408 8 L HA 1.037 5.377 4.340 -0.000 0.000 0.268 8 L C -0.068 176.775 176.870 -0.044 0.000 0.986 8 L CA 0.450 55.267 54.840 -0.038 0.000 0.820 8 L CB 1.978 43.959 42.059 -0.130 0.000 1.303 8 L HN 0.811 nan 8.230 nan 0.000 0.411 9 G N 2.538 111.386 108.800 0.080 0.000 2.495 9 G HA2 0.547 4.507 3.960 -0.000 0.000 0.294 9 G HA3 0.547 4.507 3.960 -0.000 0.000 0.294 9 G C -2.185 172.832 174.900 0.194 0.000 1.397 9 G CA -0.420 44.667 45.100 -0.022 0.000 0.790 9 G HN 0.532 nan 8.290 nan 0.000 0.486 10 V N 0.818 120.801 119.914 0.115 0.000 2.448 10 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 10 V C 0.070 176.263 176.094 0.165 0.000 1.025 10 V CA -0.689 61.690 62.300 0.133 0.000 0.859 10 V CB 1.442 33.280 31.823 0.024 0.000 0.988 10 V HN 0.758 nan 8.190 nan 0.000 0.431 11 I N 3.699 124.387 120.570 0.197 0.000 2.499 11 I HA 0.747 4.917 4.170 -0.000 0.000 0.296 11 I C 1.038 177.190 176.117 0.058 0.000 0.992 11 I CA 1.182 62.628 61.300 0.243 0.000 1.297 11 I CB 1.376 39.487 38.000 0.185 0.000 1.410 11 I HN 0.949 nan 8.210 nan 0.000 0.507 12 G N 4.346 113.209 108.800 0.105 0.000 2.498 12 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 12 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 12 G C 0.240 175.154 174.900 0.023 0.000 1.170 12 G CA 0.150 45.308 45.100 0.096 0.000 0.944 12 G HN 0.598 nan 8.290 nan 0.000 0.567 13 S N 1.393 117.143 115.700 0.082 0.000 2.679 13 S HA 0.294 4.764 4.470 -0.000 0.000 0.233 13 S C 0.113 174.645 174.600 -0.113 0.000 0.951 13 S CA 0.500 58.751 58.200 0.085 0.000 0.973 13 S CB 0.070 63.427 63.200 0.262 0.000 0.778 13 S HN 0.627 nan 8.310 nan 0.000 0.477 14 D N 1.382 121.421 120.400 -0.602 0.000 2.280 14 D HA 0.145 4.784 4.640 -0.000 0.000 0.243 14 D C 0.964 177.124 176.300 -0.234 0.000 1.129 14 D CA -0.556 52.982 54.000 -0.769 0.000 0.848 14 D CB 0.920 41.010 40.800 -1.182 0.000 1.107 14 D HN 0.327 nan 8.370 nan 0.000 0.471 15 C N 2.761 121.989 119.300 -0.121 0.000 2.906 15 C HA 0.350 4.810 4.460 -0.000 0.000 0.274 15 C C 0.711 175.641 174.990 -0.101 0.000 1.257 15 C CA -0.581 58.374 59.018 -0.106 0.000 1.695 15 C CB -1.862 25.810 27.740 -0.114 0.000 1.958 15 C HN 0.535 nan 8.230 nan 0.000 0.619 16 H N 1.263 120.300 119.070 -0.055 0.000 3.107 16 H HA 0.399 4.954 4.556 -0.001 0.000 0.301 16 H C 1.079 176.390 175.328 -0.028 0.000 0.981 16 H CA 1.171 57.204 56.048 -0.024 0.000 1.443 16 H CB 0.808 30.565 29.762 -0.007 0.000 1.479 16 H HN 0.521 nan 8.280 nan 0.000 0.564 17 A N 3.232 126.087 122.820 0.059 0.000 2.287 17 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 17 A C 1.928 179.529 177.584 0.028 0.000 1.228 17 A CA -0.010 52.043 52.037 0.025 0.000 0.939 17 A CB 0.141 19.137 19.000 -0.006 0.000 0.992 17 A HN 0.530 nan 8.150 nan 0.000 0.502 18 V N 0.267 120.205 119.914 0.040 0.000 2.307 18 V HA -0.124 3.995 4.120 -0.000 0.000 0.245 18 V C 2.834 178.943 176.094 0.024 0.000 1.045 18 V CA 2.089 64.404 62.300 0.024 0.000 1.024 18 V CB -1.318 30.521 31.823 0.025 0.000 0.651 18 V HN 0.526 nan 8.190 nan 0.000 0.449 19 G N 0.502 109.323 108.800 0.034 0.000 2.469 19 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 19 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 19 G C 1.526 176.444 174.900 0.029 0.000 1.150 19 G CA 1.149 46.265 45.100 0.027 0.000 0.763 19 G HN 0.537 nan 8.290 nan 0.000 0.561 20 N N 0.855 119.570 118.700 0.026 0.000 2.166 20 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 20 N C 2.109 177.635 175.510 0.027 0.000 1.019 20 N CA 1.617 54.678 53.050 0.018 0.000 0.856 20 N CB -0.294 38.198 38.487 0.008 0.000 0.993 20 N HN 0.423 nan 8.380 nan 0.000 0.426 21 K N 0.166 120.581 120.400 0.026 0.000 2.097 21 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 21 K C 2.003 178.638 176.600 0.058 0.000 1.050 21 K CA 0.608 56.914 56.287 0.032 0.000 0.938 21 K CB 0.074 32.579 32.500 0.009 0.000 0.718 21 K HN 0.095 nan 8.250 nan 0.000 0.442 22 I N 1.679 122.277 120.570 0.048 0.000 2.252 22 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 22 I C 2.228 178.442 176.117 0.162 0.000 1.102 22 I CA 1.159 62.502 61.300 0.072 0.000 1.385 22 I CB -1.009 37.014 38.000 0.038 0.000 1.064 22 I HN 0.220 nan 8.210 nan 0.000 0.414 23 L N 0.222 121.528 121.223 0.138 0.000 2.056 23 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 23 L C 2.397 179.421 176.870 0.257 0.000 1.078 23 L CA 1.346 56.314 54.840 0.213 0.000 0.749 23 L CB -0.568 41.545 42.059 0.089 0.000 0.901 23 L HN 0.231 nan 8.230 nan 0.000 0.433 24 D N -0.264 120.225 120.400 0.148 0.000 2.092 24 D HA -0.294 4.345 4.640 -0.000 0.000 0.193 24 D C 2.031 178.454 176.300 0.206 0.000 0.994 24 D CA 1.943 56.026 54.000 0.138 0.000 0.828 24 D CB -0.004 40.846 40.800 0.084 0.000 0.963 24 D HN 0.460 nan 8.370 nan 0.000 0.450 25 H N -0.164 118.963 119.070 0.096 0.000 2.319 25 H HA -0.023 4.532 4.556 -0.000 0.000 0.299 25 H C 1.836 177.222 175.328 0.097 0.000 1.092 25 H CA 2.685 58.781 56.048 0.081 0.000 1.302 25 H CB -0.257 29.536 29.762 0.052 0.000 1.373 25 H HN 0.127 nan 8.280 nan 0.000 0.497 26 A N -0.016 122.911 122.820 0.179 0.000 1.873 26 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 26 A C 2.190 179.782 177.584 0.014 0.000 1.186 26 A CA 1.415 53.479 52.037 0.046 0.000 0.616 26 A CB -1.067 17.991 19.000 0.096 0.000 0.823 26 A HN 0.493 nan 8.150 nan 0.000 0.442 27 F N 0.607 120.587 119.950 0.049 0.000 2.186 27 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 27 F C 2.742 178.656 175.800 0.189 0.000 1.090 27 F CA 1.800 59.875 58.000 0.124 0.000 1.307 27 F CB -0.706 38.292 39.000 -0.003 0.000 1.019 27 F HN 0.140 nan 8.300 nan 0.000 0.489 28 T N -0.253 114.449 114.554 0.248 0.000 2.708 28 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 28 T C 1.733 176.453 174.700 0.034 0.000 1.037 28 T CA 1.526 63.708 62.100 0.136 0.000 1.146 28 T CB -0.355 68.559 68.868 0.078 0.000 0.865 28 T HN 0.125 nan 8.240 nan 0.000 0.435 29 N N 1.573 120.231 118.700 -0.070 0.000 2.289 29 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 29 N C 1.776 177.242 175.510 -0.073 0.000 1.016 29 N CA 1.003 53.979 53.050 -0.124 0.000 0.872 29 N CB -0.424 37.914 38.487 -0.248 0.000 0.973 29 N HN 0.441 nan 8.380 nan 0.000 0.433 30 A N -0.507 122.297 122.820 -0.026 0.000 2.167 30 A HA 0.359 4.678 4.320 -0.000 0.000 0.214 30 A C 1.550 179.061 177.584 -0.122 0.000 1.151 30 A CA 1.148 53.161 52.037 -0.040 0.000 0.735 30 A CB -0.196 18.819 19.000 0.024 0.000 0.802 30 A HN 0.343 nan 8.150 nan 0.000 0.467 31 G N -2.646 106.097 108.800 -0.095 0.000 2.192 31 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.193 31 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.193 31 G C -0.072 174.680 174.900 -0.246 0.000 0.999 31 G CA -0.217 44.768 45.100 -0.192 0.000 0.659 31 G HN 0.246 nan 8.290 nan 0.000 0.503 32 F N 1.492 121.471 119.950 0.048 0.000 2.389 32 F HA 0.392 4.919 4.527 -0.000 0.000 0.337 32 F C 0.996 176.828 175.800 0.054 0.000 1.112 32 F CA -0.672 57.373 58.000 0.075 0.000 1.192 32 F CB 0.856 39.956 39.000 0.165 0.000 1.185 32 F HN 0.068 nan 8.300 nan 0.000 0.552 33 N N 2.502 121.343 118.700 0.235 0.000 2.482 33 N HA 0.187 4.926 4.740 -0.000 0.000 0.242 33 N C -1.430 174.160 175.510 0.133 0.000 1.100 33 N CA -0.212 52.921 53.050 0.138 0.000 0.946 33 N CB 0.515 39.055 38.487 0.087 0.000 1.227 33 N HN 0.304 nan 8.380 nan 0.000 0.508 34 V N 4.289 124.268 119.914 0.109 0.000 2.368 34 V HA 0.126 4.246 4.120 -0.000 0.000 0.266 34 V C 0.404 176.507 176.094 0.015 0.000 1.045 34 V CA -0.631 61.700 62.300 0.051 0.000 0.899 34 V CB 1.179 33.037 31.823 0.058 0.000 1.006 34 V HN 0.336 nan 8.190 nan 0.000 0.470 35 V N 5.088 124.995 119.914 -0.011 0.000 2.284 35 V HA 0.244 4.364 4.120 -0.000 0.000 0.260 35 V C 0.440 176.501 176.094 -0.054 0.000 1.084 35 V CA -0.429 61.856 62.300 -0.025 0.000 0.894 35 V CB 0.613 32.423 31.823 -0.022 0.000 1.119 35 V HN 0.845 nan 8.190 nan 0.000 0.484 36 N N 4.764 123.433 118.700 -0.052 0.000 2.469 36 N HA 0.243 4.983 4.740 -0.000 0.000 0.239 36 N C 0.813 176.263 175.510 -0.099 0.000 1.053 36 N CA -0.508 52.500 53.050 -0.071 0.000 0.937 36 N CB 0.998 39.461 38.487 -0.041 0.000 1.163 36 N HN 0.721 nan 8.380 nan 0.000 0.509 37 I N 0.467 120.938 120.570 -0.165 0.000 3.684 37 I HA 0.353 4.522 4.170 -0.000 0.000 0.304 37 I C 0.973 176.978 176.117 -0.186 0.000 1.278 37 I CA -0.138 61.040 61.300 -0.202 0.000 1.272 37 I CB -0.615 37.186 38.000 -0.330 0.000 1.029 37 I HN 0.453 nan 8.210 nan 0.000 0.458 38 G N 1.810 110.523 108.800 -0.145 0.000 2.642 38 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.231 38 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.231 38 G C -0.157 174.680 174.900 -0.105 0.000 1.338 38 G CA 0.052 45.091 45.100 -0.102 0.000 0.883 38 G HN 0.885 nan 8.290 nan 0.000 0.570 39 V N -1.914 117.957 119.914 -0.071 0.000 3.295 39 V HA 0.737 4.856 4.120 -0.000 0.000 0.308 39 V C 1.796 177.852 176.094 -0.064 0.000 1.068 39 V CA 0.222 62.487 62.300 -0.058 0.000 1.062 39 V CB 0.890 32.685 31.823 -0.047 0.000 1.162 39 V HN 2.087 nan 8.190 nan 0.000 0.456 40 L N 0.097 121.284 121.223 -0.061 0.000 3.678 40 L HA -0.160 4.180 4.340 -0.000 0.000 0.425 40 L C 0.484 177.341 176.870 -0.023 0.000 1.240 40 L CA 0.736 55.550 54.840 -0.045 0.000 0.876 40 L CB -2.062 39.975 42.059 -0.036 0.000 1.766 40 L HN 0.839 nan 8.230 nan 0.000 0.917 41 S N 0.618 116.311 115.700 -0.013 0.000 2.438 41 S HA 0.514 4.984 4.470 -0.000 0.000 0.293 41 S C -1.746 172.936 174.600 0.137 0.000 1.141 41 S CA -0.991 57.195 58.200 -0.022 0.000 1.080 41 S CB 1.330 64.379 63.200 -0.252 0.000 0.978 41 S HN 0.136 nan 8.310 nan 0.000 0.479 42 P HA 0.180 nan 4.420 nan 0.000 0.274 42 P C 0.497 177.968 177.300 0.285 0.000 1.246 42 P CA -0.395 62.806 63.100 0.169 0.000 0.795 42 P CB 0.637 32.397 31.700 0.098 0.000 1.006 43 Q N 0.254 120.205 119.800 0.252 0.000 2.096 43 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 43 Q C 1.708 177.855 176.000 0.245 0.000 0.993 43 Q CA 2.053 58.005 55.803 0.249 0.000 0.862 43 Q CB -0.303 28.502 28.738 0.112 0.000 0.915 43 Q HN 0.521 nan 8.270 nan 0.000 0.416 44 E N 0.504 120.794 120.200 0.150 0.000 2.160 44 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 44 E C 1.877 178.533 176.600 0.093 0.000 0.991 44 E CA 0.891 57.352 56.400 0.101 0.000 0.810 44 E CB -0.135 29.603 29.700 0.062 0.000 0.742 44 E HN 0.340 nan 8.360 nan 0.000 0.466 45 L N -0.782 120.489 121.223 0.079 0.000 2.217 45 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 45 L C 1.846 178.700 176.870 -0.027 0.000 1.107 45 L CA 0.597 55.428 54.840 -0.014 0.000 0.783 45 L CB -0.353 41.643 42.059 -0.105 0.000 0.919 45 L HN 0.111 nan 8.230 nan 0.000 0.442 46 F N 0.448 120.402 119.950 0.006 0.000 2.134 46 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 46 F C 2.352 178.152 175.800 -0.000 0.000 1.097 46 F CA 1.457 59.460 58.000 0.004 0.000 1.264 46 F CB -0.343 38.668 39.000 0.019 0.000 1.001 46 F HN -0.083 nan 8.300 nan 0.000 0.479 47 I N -0.014 120.673 120.570 0.194 0.000 2.286 47 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 47 I C 2.477 178.630 176.117 0.060 0.000 1.104 47 I CA 1.177 62.539 61.300 0.103 0.000 1.397 47 I CB -0.443 37.602 38.000 0.076 0.000 1.072 47 I HN 0.047 nan 8.210 nan 0.000 0.417 48 K N 1.755 122.183 120.400 0.047 0.000 2.063 48 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 48 K C 2.140 178.747 176.600 0.011 0.000 1.048 48 K CA 1.734 58.034 56.287 0.021 0.000 0.928 48 K CB -0.169 32.336 32.500 0.009 0.000 0.713 48 K HN 0.276 nan 8.250 nan 0.000 0.442 49 A N 0.991 123.814 122.820 0.004 0.000 1.930 49 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 49 A C 2.359 179.949 177.584 0.010 0.000 1.175 49 A CA 1.588 53.621 52.037 -0.007 0.000 0.627 49 A CB -0.750 18.229 19.000 -0.035 0.000 0.815 49 A HN 0.518 nan 8.150 nan 0.000 0.443 50 A N -0.004 122.834 122.820 0.030 0.000 1.902 50 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 50 A C 2.120 179.715 177.584 0.020 0.000 1.181 50 A CA 1.557 53.612 52.037 0.029 0.000 0.623 50 A CB -0.552 18.474 19.000 0.043 0.000 0.818 50 A HN 0.498 nan 8.150 nan 0.000 0.443 51 I N -1.006 119.575 120.570 0.019 0.000 2.163 51 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 51 I C 2.494 178.617 176.117 0.010 0.000 1.081 51 I CA 1.591 62.899 61.300 0.014 0.000 1.353 51 I CB -0.403 37.605 38.000 0.013 0.000 1.054 51 I HN 0.291 nan 8.210 nan 0.000 0.407 52 E N 0.235 120.440 120.200 0.008 0.000 2.130 52 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 52 E C 1.771 178.374 176.600 0.005 0.000 0.998 52 E CA 2.091 58.493 56.400 0.004 0.000 0.806 52 E CB -0.058 29.642 29.700 -0.000 0.000 0.738 52 E HN 0.562 nan 8.360 nan 0.000 0.459 53 T N -2.836 111.723 114.554 0.007 0.000 3.085 53 T HA 0.192 4.542 4.350 -0.000 0.000 0.264 53 T C 0.469 175.177 174.700 0.014 0.000 1.019 53 T CA -0.065 62.041 62.100 0.010 0.000 0.910 53 T CB 0.261 69.134 68.868 0.008 0.000 1.059 53 T HN -0.077 nan 8.240 nan 0.000 0.542 54 K N 1.647 122.056 120.400 0.013 0.000 3.278 54 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 54 K C 0.068 176.680 176.600 0.019 0.000 0.955 54 K CA 0.506 56.802 56.287 0.015 0.000 0.723 54 K CB -2.360 30.149 32.500 0.015 0.000 1.382 54 K HN 0.855 nan 8.250 nan 0.000 0.461 55 A N 0.996 123.826 122.820 0.017 0.000 2.445 55 A HA 0.176 4.496 4.320 -0.000 0.000 0.242 55 A C 1.024 178.616 177.584 0.014 0.000 1.075 55 A CA 0.362 52.409 52.037 0.017 0.000 0.777 55 A CB 0.268 19.274 19.000 0.009 0.000 1.013 55 A HN 0.455 nan 8.150 nan 0.000 0.493 56 D N 0.351 120.762 120.400 0.018 0.000 2.305 56 D HA 0.297 4.937 4.640 -0.000 0.000 0.206 56 D C 0.609 176.893 176.300 -0.026 0.000 0.974 56 D CA 1.658 55.668 54.000 0.016 0.000 0.871 56 D CB 0.272 41.106 40.800 0.056 0.000 0.947 56 D HN 0.714 nan 8.370 nan 0.000 0.516 57 A N 0.169 122.951 122.820 -0.065 0.000 2.612 57 A HA 0.631 4.951 4.320 -0.000 0.000 0.293 57 A C -1.525 175.989 177.584 -0.115 0.000 1.075 57 A CA -0.623 51.330 52.037 -0.140 0.000 0.680 57 A CB 1.303 20.122 19.000 -0.301 0.000 1.279 57 A HN 0.003 nan 8.150 nan 0.000 0.411 58 I N 1.332 121.843 120.570 -0.099 0.000 2.410 58 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 58 I C -1.365 174.735 176.117 -0.028 0.000 1.009 58 I CA -0.568 60.724 61.300 -0.013 0.000 1.111 58 I CB 1.604 39.632 38.000 0.047 0.000 1.262 58 I HN 0.391 nan 8.210 nan 0.000 0.443 59 L N 7.753 128.956 121.223 -0.034 0.000 2.264 59 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 59 L C -0.159 176.760 176.870 0.083 0.000 1.039 59 L CA -0.363 54.464 54.840 -0.022 0.000 0.829 59 L CB 1.468 43.399 42.059 -0.214 0.000 1.211 59 L HN 0.265 nan 8.230 nan 0.000 0.427 60 V N 2.373 122.320 119.914 0.055 0.000 2.348 60 V HA 0.380 4.499 4.120 -0.000 0.000 0.270 60 V C 0.488 176.596 176.094 0.023 0.000 1.037 60 V CA -0.364 61.925 62.300 -0.019 0.000 0.872 60 V CB 1.193 32.904 31.823 -0.187 0.000 1.002 60 V HN 0.760 nan 8.190 nan 0.000 0.464 61 S N 3.871 119.613 115.700 0.071 0.000 2.508 61 S HA 0.610 5.080 4.470 -0.000 0.000 0.284 61 S C -0.173 174.447 174.600 0.034 0.000 1.192 61 S CA -0.334 57.886 58.200 0.034 0.000 1.070 61 S CB 1.254 64.472 63.200 0.030 0.000 1.004 61 S HN 0.797 nan 8.310 nan 0.000 0.493 62 S N 4.207 119.912 115.700 0.008 0.000 2.776 62 S HA 0.501 4.971 4.470 -0.000 0.000 0.284 62 S C -0.010 174.609 174.600 0.032 0.000 1.160 62 S CA -0.663 57.560 58.200 0.039 0.000 1.051 62 S CB 0.401 63.646 63.200 0.075 0.000 1.037 62 S HN 0.744 nan 8.310 nan 0.000 0.485 63 L N 3.903 125.133 121.223 0.011 0.000 2.537 63 L HA 0.244 4.584 4.340 -0.000 0.000 0.224 63 L C 1.734 178.586 176.870 -0.030 0.000 1.065 63 L CA 0.057 54.839 54.840 -0.097 0.000 0.860 63 L CB -0.318 41.544 42.059 -0.328 0.000 1.086 63 L HN 0.836 nan 8.230 nan 0.000 0.482 64 Y N -0.169 120.071 120.300 -0.101 0.000 2.546 64 Y HA 0.475 5.025 4.550 -0.000 0.000 0.287 64 Y C 1.348 177.266 175.900 0.029 0.000 1.158 64 Y CA -0.378 57.726 58.100 0.008 0.000 1.307 64 Y CB -0.785 37.787 38.460 0.187 0.000 1.036 64 Y HN 0.121 nan 8.280 nan 0.000 0.532 65 G N 0.045 108.901 108.800 0.093 0.000 2.307 65 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.210 65 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.210 65 G C 0.851 175.700 174.900 -0.085 0.000 1.005 65 G CA 0.098 45.175 45.100 -0.039 0.000 0.634 65 G HN 0.422 nan 8.290 nan 0.000 0.496 66 Q N 0.925 120.552 119.800 -0.288 0.000 2.228 66 Q HA 0.369 4.709 4.340 -0.000 0.000 0.211 66 Q C 2.220 178.297 176.000 0.129 0.000 0.890 66 Q CA 0.327 56.028 55.803 -0.170 0.000 0.953 66 Q CB 0.439 28.914 28.738 -0.439 0.000 1.053 66 Q HN 0.518 nan 8.270 nan 0.000 0.471 67 G N 1.151 110.087 108.800 0.225 0.000 2.432 67 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 67 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 67 G C 1.172 176.241 174.900 0.282 0.000 1.135 67 G CA 0.398 45.665 45.100 0.278 0.000 0.767 67 G HN 0.375 nan 8.290 nan 0.000 0.550 68 E N -0.223 120.127 120.200 0.249 0.000 2.118 68 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 68 E C 2.389 178.967 176.600 -0.037 0.000 0.992 68 E CA 0.692 57.113 56.400 0.034 0.000 0.804 68 E CB -0.101 29.616 29.700 0.029 0.000 0.741 68 E HN 0.557 nan 8.360 nan 0.000 0.458 69 I N 0.822 121.407 120.570 0.025 0.000 2.296 69 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 69 I C 1.757 177.905 176.117 0.053 0.000 1.087 69 I CA 0.721 62.033 61.300 0.020 0.000 1.393 69 I CB -0.206 37.809 38.000 0.025 0.000 1.093 69 I HN 0.007 nan 8.210 nan 0.000 0.421 70 D N 0.584 121.049 120.400 0.109 0.000 2.178 70 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 70 D C 2.147 178.514 176.300 0.113 0.000 0.980 70 D CA 1.211 55.290 54.000 0.131 0.000 0.842 70 D CB -0.299 40.620 40.800 0.198 0.000 0.948 70 D HN 0.361 nan 8.370 nan 0.000 0.472 71 C N 0.653 120.026 119.300 0.122 0.000 2.495 71 C HA 0.071 4.530 4.460 -0.000 0.000 0.275 71 C C 1.329 176.432 174.990 0.188 0.000 1.392 71 C CA -0.780 58.347 59.018 0.181 0.000 1.766 71 C CB -0.435 27.424 27.740 0.199 0.000 1.933 71 C HN 0.146 nan 8.230 nan 0.000 0.519 72 K N 0.630 121.066 120.400 0.060 0.000 2.401 72 K HA 0.334 4.654 4.320 -0.000 0.000 0.278 72 K C 1.126 177.737 176.600 0.019 0.000 1.018 72 K CA 1.096 57.393 56.287 0.017 0.000 0.981 72 K CB 0.115 32.590 32.500 -0.041 0.000 0.933 72 K HN 0.467 nan 8.250 nan 0.000 0.477 73 G N 3.082 111.876 108.800 -0.009 0.000 2.175 73 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 73 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 73 G C 0.434 175.310 174.900 -0.040 0.000 0.982 73 G CA 0.287 45.372 45.100 -0.025 0.000 0.641 73 G HN 0.606 nan 8.290 nan 0.000 0.527 74 L N 0.897 122.086 121.223 -0.057 0.000 2.027 74 L HA 0.260 4.600 4.340 -0.000 0.000 0.206 74 L C 2.710 179.498 176.870 -0.136 0.000 1.074 74 L CA 2.983 57.771 54.840 -0.087 0.000 0.745 74 L CB -0.565 41.434 42.059 -0.100 0.000 0.898 74 L HN 0.328 nan 8.230 nan 0.000 0.433 75 R N -0.326 120.046 120.500 -0.214 0.000 2.083 75 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 75 R C 2.328 178.568 176.300 -0.100 0.000 1.137 75 R CA 1.996 57.986 56.100 -0.182 0.000 0.951 75 R CB -0.797 29.377 30.300 -0.212 0.000 0.851 75 R HN 0.593 nan 8.270 nan 0.000 0.434 76 Q N 0.317 120.068 119.800 -0.082 0.000 2.014 76 Q HA -0.237 4.102 4.340 -0.000 0.000 0.207 76 Q C 1.919 177.897 176.000 -0.036 0.000 0.993 76 Q CA 2.480 58.253 55.803 -0.050 0.000 0.850 76 Q CB -0.086 28.627 28.738 -0.040 0.000 0.916 76 Q HN 0.395 nan 8.270 nan 0.000 0.417 77 K N -0.556 119.825 120.400 -0.032 0.000 2.097 77 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 77 K C 2.231 178.822 176.600 -0.014 0.000 1.049 77 K CA 1.412 57.690 56.287 -0.015 0.000 0.933 77 K CB -0.134 32.365 32.500 -0.001 0.000 0.717 77 K HN 0.309 nan 8.250 nan 0.000 0.442 78 C N 1.348 120.631 119.300 -0.028 0.000 2.429 78 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 78 C C 2.192 177.171 174.990 -0.019 0.000 1.262 78 C CA 0.551 59.557 59.018 -0.021 0.000 1.733 78 C CB -0.686 27.032 27.740 -0.037 0.000 2.010 78 C HN 0.481 nan 8.230 nan 0.000 0.483 79 D N 0.825 121.209 120.400 -0.028 0.000 2.092 79 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 79 D C 2.044 178.336 176.300 -0.013 0.000 0.994 79 D CA 1.342 55.329 54.000 -0.021 0.000 0.828 79 D CB -0.540 40.244 40.800 -0.026 0.000 0.963 79 D HN 0.614 nan 8.370 nan 0.000 0.450 80 E N 0.355 120.547 120.200 -0.012 0.000 2.204 80 E HA -0.066 4.283 4.350 -0.000 0.000 0.195 80 E C 1.658 178.256 176.600 -0.002 0.000 0.990 80 E CA 0.822 57.218 56.400 -0.007 0.000 0.821 80 E CB -0.019 29.677 29.700 -0.006 0.000 0.750 80 E HN 0.168 nan 8.360 nan 0.000 0.477 81 A N 0.368 123.187 122.820 -0.001 0.000 2.259 81 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 81 A C 1.633 179.219 177.584 0.003 0.000 1.201 81 A CA 0.672 52.711 52.037 0.004 0.000 0.824 81 A CB -0.408 18.597 19.000 0.009 0.000 0.838 81 A HN 0.313 nan 8.150 nan 0.000 0.485 82 G N -1.195 107.605 108.800 -0.000 0.000 2.143 82 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.249 82 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.249 82 G C 0.370 175.270 174.900 0.000 0.000 0.981 82 G CA 0.368 45.468 45.100 -0.000 0.000 0.665 82 G HN 0.550 nan 8.290 nan 0.000 0.528 83 L N 0.532 121.754 121.223 -0.002 0.000 2.912 83 L HA 0.315 4.655 4.340 -0.000 0.000 0.240 83 L C 0.573 177.439 176.870 -0.007 0.000 1.262 83 L CA -0.637 54.202 54.840 -0.002 0.000 1.058 83 L CB 0.001 42.060 42.059 -0.000 0.000 1.383 83 L HN 0.144 nan 8.230 nan 0.000 0.512 84 E N 0.845 121.041 120.200 -0.007 0.000 2.608 84 E HA 0.163 4.513 4.350 -0.000 0.000 0.259 84 E C 1.309 177.906 176.600 -0.005 0.000 0.951 84 E CA 1.194 57.588 56.400 -0.009 0.000 0.945 84 E CB 0.203 29.899 29.700 -0.007 0.000 0.916 84 E HN 0.403 nan 8.360 nan 0.000 0.477 85 G N 2.794 111.590 108.800 -0.007 0.000 2.199 85 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 85 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 85 G C 0.440 175.342 174.900 0.004 0.000 0.982 85 G CA -0.015 45.086 45.100 0.001 0.000 0.632 85 G HN 0.590 nan 8.290 nan 0.000 0.529 86 I N 1.455 122.023 120.570 -0.003 0.000 2.872 86 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 86 I C 1.006 177.123 176.117 0.001 0.000 1.216 86 I CA -0.472 60.826 61.300 -0.003 0.000 1.424 86 I CB 0.341 38.336 38.000 -0.009 0.000 1.351 86 I HN 0.153 nan 8.210 nan 0.000 0.592 87 L N 7.815 129.038 121.223 0.001 0.000 2.410 87 L HA 0.186 4.526 4.340 -0.000 0.000 0.273 87 L C -0.534 176.348 176.870 0.020 0.000 1.144 87 L CA 0.045 54.900 54.840 0.024 0.000 0.863 87 L CB 0.236 42.271 42.059 -0.040 0.000 1.140 87 L HN 0.471 nan 8.230 nan 0.000 0.463 88 L N 4.651 125.956 121.223 0.138 0.000 2.319 88 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 88 L C -0.958 176.232 176.870 0.533 0.000 1.005 88 L CA -0.663 54.295 54.840 0.198 0.000 0.828 88 L CB 1.055 43.109 42.059 -0.007 0.000 1.227 88 L HN 0.382 nan 8.230 nan 0.000 0.415 89 Y N 2.419 122.851 120.300 0.219 0.000 2.409 89 Y HA 0.634 5.183 4.550 -0.001 0.000 0.339 89 Y C -0.015 176.003 175.900 0.197 0.000 1.033 89 Y CA -1.283 56.966 58.100 0.248 0.000 1.094 89 Y CB 2.279 40.880 38.460 0.235 0.000 1.210 89 Y HN 0.179 nan 8.280 nan 0.000 0.456 90 V N 2.199 122.256 119.914 0.238 0.000 2.760 90 V HA 0.981 5.101 4.120 -0.000 0.000 0.309 90 V C -0.521 175.609 176.094 0.061 0.000 1.077 90 V CA -0.073 62.211 62.300 -0.026 0.000 0.910 90 V CB 1.698 33.221 31.823 -0.500 0.000 1.008 90 V HN 0.917 nan 8.190 nan 0.000 0.424 91 G N 2.768 111.588 108.800 0.034 0.000 2.663 91 G HA2 0.835 4.795 3.960 -0.000 0.000 0.299 91 G HA3 0.835 4.795 3.960 -0.000 0.000 0.299 91 G C 0.066 174.957 174.900 -0.015 0.000 1.372 91 G CA 0.054 45.194 45.100 0.066 0.000 0.781 91 G HN 1.925 nan 8.290 nan 0.000 0.491 92 G N 0.043 108.831 108.800 -0.021 0.000 2.893 92 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.222 92 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.222 92 G C -0.549 174.320 174.900 -0.051 0.000 1.345 92 G CA 0.168 45.242 45.100 -0.044 0.000 1.129 92 G HN 1.381 nan 8.290 nan 0.000 0.560 93 N N 1.723 120.397 118.700 -0.044 0.000 2.790 93 N HA 0.481 5.221 4.740 -0.000 0.000 0.256 93 N C 1.037 176.549 175.510 0.003 0.000 1.409 93 N CA 0.163 53.199 53.050 -0.023 0.000 0.799 93 N CB 0.864 39.329 38.487 -0.037 0.000 1.170 93 N HN 0.775 nan 8.380 nan 0.000 0.507 94 I N -1.742 118.814 120.570 -0.024 0.000 3.251 94 I HA 0.143 4.313 4.170 -0.000 0.000 0.277 94 I C 0.185 176.341 176.117 0.065 0.000 1.268 94 I CA 0.134 61.393 61.300 -0.069 0.000 1.449 94 I CB 0.011 37.740 38.000 -0.452 0.000 1.083 94 I HN 0.024 nan 8.210 nan 0.000 0.464 95 V N -1.197 118.768 119.914 0.084 0.000 3.113 95 V HA 0.558 4.678 4.120 -0.000 0.000 0.316 95 V C 0.092 176.228 176.094 0.071 0.000 1.125 95 V CA -0.861 61.513 62.300 0.124 0.000 1.026 95 V CB 1.776 33.687 31.823 0.147 0.000 1.080 95 V HN -0.091 nan 8.190 nan 0.000 0.444 96 V N 3.132 123.076 119.914 0.051 0.000 2.415 96 V HA 0.657 4.776 4.120 -0.000 0.000 0.267 96 V C 1.046 177.161 176.094 0.035 0.000 1.042 96 V CA 1.420 63.734 62.300 0.023 0.000 1.000 96 V CB -0.332 31.491 31.823 -0.000 0.000 1.015 96 V HN 1.902 nan 8.190 nan 0.000 0.478 97 G N 4.609 113.429 108.800 0.034 0.000 2.746 97 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.685 97 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.685 97 G C -0.313 174.620 174.900 0.055 0.000 1.350 97 G CA -0.250 44.872 45.100 0.037 0.000 0.837 97 G HN 0.952 nan 8.290 nan 0.000 0.564 98 K N 0.726 121.156 120.400 0.051 0.000 2.453 98 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 98 K C 0.480 177.132 176.600 0.087 0.000 1.045 98 K CA 0.732 57.059 56.287 0.067 0.000 1.059 98 K CB 0.045 32.576 32.500 0.050 0.000 0.901 98 K HN 0.584 nan 8.250 nan 0.000 0.475 99 Q N 1.914 121.790 119.800 0.126 0.000 2.544 99 Q HA 0.123 4.463 4.340 -0.000 0.000 0.291 99 Q C -1.103 175.023 176.000 0.210 0.000 1.068 99 Q CA -0.971 54.918 55.803 0.144 0.000 0.785 99 Q CB 1.569 30.381 28.738 0.123 0.000 1.481 99 Q HN 0.656 nan 8.270 nan 0.000 0.430 100 H N 1.619 120.739 119.070 0.082 0.000 3.082 100 H HA -0.058 4.497 4.556 -0.000 0.000 0.275 100 H C 0.265 175.663 175.328 0.117 0.000 1.032 100 H CA 0.211 56.314 56.048 0.092 0.000 1.477 100 H CB 0.420 30.208 29.762 0.043 0.000 1.520 100 H HN 0.759 nan 8.280 nan 0.000 0.521 101 W N 6.644 127.784 121.300 -0.267 0.000 2.335 101 W HA -0.116 4.544 4.660 -0.000 0.000 0.311 101 W C -1.242 175.118 176.519 -0.265 0.000 1.213 101 W CA 0.866 58.081 57.345 -0.217 0.000 1.274 101 W CB -0.933 28.426 29.460 -0.168 0.000 1.148 101 W HN 0.640 nan 8.180 nan 0.000 0.498 102 P HA -0.177 nan 4.420 nan 0.000 0.216 102 P C 1.010 178.092 177.300 -0.363 0.000 1.150 102 P CA 2.228 65.077 63.100 -0.419 0.000 0.843 102 P CB -0.315 31.201 31.700 -0.306 0.000 0.787 103 D N -1.076 119.165 120.400 -0.265 0.000 2.144 103 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 103 D C 1.984 178.153 176.300 -0.219 0.000 0.984 103 D CA 0.959 54.878 54.000 -0.135 0.000 0.834 103 D CB -0.700 40.105 40.800 0.007 0.000 0.955 103 D HN 0.037 nan 8.370 nan 0.000 0.465 104 V N 0.926 120.613 119.914 -0.378 0.000 2.379 104 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 104 V C 2.457 178.245 176.094 -0.510 0.000 1.044 104 V CA 1.447 63.503 62.300 -0.407 0.000 1.036 104 V CB -0.422 31.076 31.823 -0.541 0.000 0.664 104 V HN 0.170 nan 8.190 nan 0.000 0.453 105 E N 0.329 119.961 120.200 -0.947 0.000 2.085 105 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 105 E C 2.343 178.783 176.600 -0.267 0.000 0.994 105 E CA 1.487 57.482 56.400 -0.675 0.000 0.801 105 E CB -0.066 29.198 29.700 -0.726 0.000 0.743 105 E HN 0.498 nan 8.360 nan 0.000 0.453 106 K N 0.657 120.920 120.400 -0.230 0.000 2.062 106 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 106 K C 2.339 178.898 176.600 -0.069 0.000 1.051 106 K CA 0.956 57.173 56.287 -0.118 0.000 0.941 106 K CB -0.106 32.332 32.500 -0.103 0.000 0.719 106 K HN -0.007 nan 8.250 nan 0.000 0.440 107 R N -0.356 120.100 120.500 -0.073 0.000 2.096 107 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 107 R C 2.093 178.338 176.300 -0.091 0.000 1.139 107 R CA 1.962 58.012 56.100 -0.084 0.000 0.952 107 R CB -0.307 29.941 30.300 -0.088 0.000 0.854 107 R HN 0.133 nan 8.270 nan 0.000 0.436 108 F N 0.701 120.582 119.950 -0.114 0.000 2.293 108 F HA 0.024 4.550 4.527 -0.000 0.000 0.297 108 F C 2.276 178.124 175.800 0.081 0.000 1.089 108 F CA 1.103 59.084 58.000 -0.032 0.000 1.377 108 F CB -0.035 38.872 39.000 -0.155 0.000 1.051 108 F HN -0.048 nan 8.300 nan 0.000 0.511 109 K N 0.041 120.534 120.400 0.156 0.000 2.057 109 K HA -0.175 4.144 4.320 -0.000 0.000 0.207 109 K C 1.464 178.095 176.600 0.051 0.000 1.049 109 K CA 1.619 57.963 56.287 0.096 0.000 0.931 109 K CB -0.345 32.166 32.500 0.019 0.000 0.714 109 K HN 0.131 nan 8.250 nan 0.000 0.440 110 D N 0.642 121.049 120.400 0.011 0.000 2.263 110 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 110 D C 1.572 177.859 176.300 -0.022 0.000 0.971 110 D CA 1.046 55.035 54.000 -0.019 0.000 0.867 110 D CB 0.005 40.779 40.800 -0.043 0.000 0.929 110 D HN 0.194 nan 8.370 nan 0.000 0.492 111 M N -1.167 118.434 119.600 0.002 0.000 2.562 111 M HA 0.076 4.556 4.480 -0.000 0.000 0.257 111 M C 1.085 177.362 176.300 -0.039 0.000 1.099 111 M CA 0.822 56.122 55.300 0.001 0.000 1.099 111 M CB 0.507 33.148 32.600 0.068 0.000 1.427 111 M HN 0.159 nan 8.290 nan 0.000 0.489 112 G N -0.390 108.394 108.800 -0.027 0.000 2.154 112 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.186 112 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.186 112 G C -0.399 174.382 174.900 -0.199 0.000 1.000 112 G CA -0.685 44.340 45.100 -0.125 0.000 0.664 112 G HN 0.397 nan 8.290 nan 0.000 0.513 113 Y N 1.419 121.745 120.300 0.043 0.000 2.319 113 Y HA 0.374 4.924 4.550 -0.001 0.000 0.328 113 Y C 1.532 177.462 175.900 0.051 0.000 1.133 113 Y CA -0.061 58.083 58.100 0.072 0.000 1.265 113 Y CB 0.849 39.380 38.460 0.118 0.000 1.218 113 Y HN 0.040 nan 8.280 nan 0.000 0.508 114 D N 2.011 122.534 120.400 0.205 0.000 2.091 114 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 114 D C 0.308 176.634 176.300 0.043 0.000 0.980 114 D CA 1.444 55.530 54.000 0.144 0.000 0.831 114 D CB 0.253 41.191 40.800 0.231 0.000 0.987 114 D HN 0.505 nan 8.370 nan 0.000 0.460 115 R N -0.228 120.254 120.500 -0.030 0.000 2.744 115 R HA 0.589 4.928 4.340 -0.000 0.000 0.279 115 R C -1.183 174.907 176.300 -0.349 0.000 0.977 115 R CA -0.629 55.247 56.100 -0.373 0.000 0.906 115 R CB 3.111 32.904 30.300 -0.845 0.000 1.197 115 R HN -0.223 nan 8.270 nan 0.000 0.463 116 V N 3.223 122.841 119.914 -0.493 0.000 2.482 116 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 116 V C -1.353 174.582 176.094 -0.265 0.000 1.026 116 V CA -0.901 61.224 62.300 -0.292 0.000 0.856 116 V CB 1.266 32.986 31.823 -0.171 0.000 1.001 116 V HN 0.617 nan 8.190 nan 0.000 0.424 117 Y N 2.365 122.716 120.300 0.084 0.000 2.377 117 Y HA 0.761 5.311 4.550 -0.000 0.000 0.339 117 Y C 0.688 176.519 175.900 -0.114 0.000 1.011 117 Y CA -0.512 57.596 58.100 0.014 0.000 1.093 117 Y CB 1.815 40.234 38.460 -0.069 0.000 1.201 117 Y HN 0.760 nan 8.280 nan 0.000 0.455 118 A N 4.184 126.673 122.820 -0.552 0.000 2.327 118 A HA 0.491 4.811 4.320 -0.000 0.000 0.255 118 A C -2.516 174.831 177.584 -0.394 0.000 1.099 118 A CA -1.579 49.839 52.037 -1.031 0.000 0.801 118 A CB -0.362 17.698 19.000 -1.567 0.000 1.062 118 A HN 0.522 nan 8.150 nan 0.000 0.496 119 P HA 0.227 nan 4.420 nan 0.000 0.264 119 P C 0.817 178.022 177.300 -0.158 0.000 1.183 119 P CA 2.078 65.079 63.100 -0.165 0.000 0.763 119 P CB 0.411 32.036 31.700 -0.125 0.000 0.807 120 G N 1.449 110.184 108.800 -0.107 0.000 2.147 120 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 120 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 120 G C 0.230 175.077 174.900 -0.088 0.000 1.005 120 G CA -0.035 45.013 45.100 -0.087 0.000 0.713 120 G HN 0.582 nan 8.290 nan 0.000 0.515 121 T N 2.531 117.028 114.554 -0.094 0.000 2.853 121 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 121 T C -1.613 173.041 174.700 -0.077 0.000 0.978 121 T CA -0.122 61.927 62.100 -0.085 0.000 1.152 121 T CB 1.145 69.959 68.868 -0.091 0.000 0.914 121 T HN 0.201 nan 8.240 nan 0.000 0.539 122 P HA 0.183 nan 4.420 nan 0.000 0.268 122 P C -1.919 175.345 177.300 -0.061 0.000 1.204 122 P CA -1.444 61.627 63.100 -0.049 0.000 0.768 122 P CB 0.252 31.928 31.700 -0.041 0.000 0.842 123 P HA -0.215 nan 4.420 nan 0.000 0.216 123 P C 1.101 178.324 177.300 -0.128 0.000 1.150 123 P CA 1.432 64.523 63.100 -0.015 0.000 0.843 123 P CB 0.085 31.800 31.700 0.025 0.000 0.787 124 E N -0.916 119.219 120.200 -0.109 0.000 2.118 124 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 124 E C 1.955 178.507 176.600 -0.080 0.000 0.992 124 E CA 0.908 57.242 56.400 -0.111 0.000 0.804 124 E CB -1.184 28.477 29.700 -0.064 0.000 0.741 124 E HN 0.072 nan 8.360 nan 0.000 0.458 125 V N 0.021 119.901 119.914 -0.057 0.000 2.358 125 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 125 V C 2.191 178.296 176.094 0.019 0.000 1.047 125 V CA 1.960 64.255 62.300 -0.008 0.000 1.035 125 V CB -0.912 30.916 31.823 0.007 0.000 0.658 125 V HN 0.435 nan 8.190 nan 0.000 0.452 126 G N -0.340 108.423 108.800 -0.061 0.000 2.403 126 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.216 126 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.216 126 G C 1.579 176.593 174.900 0.191 0.000 1.154 126 G CA 0.683 45.816 45.100 0.055 0.000 0.784 126 G HN 0.470 nan 8.290 nan 0.000 0.538 127 I N 1.421 121.924 120.570 -0.112 0.000 2.163 127 I HA -0.213 3.956 4.170 -0.000 0.000 0.243 127 I C 3.280 179.433 176.117 0.060 0.000 1.085 127 I CA 1.102 62.270 61.300 -0.221 0.000 1.347 127 I CB -0.187 37.556 38.000 -0.429 0.000 1.044 127 I HN 0.242 nan 8.210 nan 0.000 0.408 128 A N 0.294 123.143 122.820 0.047 0.000 1.902 128 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 128 A C 1.948 179.618 177.584 0.143 0.000 1.181 128 A CA 2.027 54.113 52.037 0.083 0.000 0.623 128 A CB -0.550 18.480 19.000 0.051 0.000 0.818 128 A HN 0.337 nan 8.150 nan 0.000 0.443 129 D N -0.616 119.899 120.400 0.191 0.000 2.144 129 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 129 D C 1.790 178.290 176.300 0.333 0.000 0.978 129 D CA 0.987 55.134 54.000 0.245 0.000 0.833 129 D CB -0.278 40.688 40.800 0.278 0.000 0.961 129 D HN 0.335 nan 8.370 nan 0.000 0.470 130 L N 0.945 122.401 121.223 0.389 0.000 2.109 130 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 130 L C 1.842 178.890 176.870 0.295 0.000 1.086 130 L CA 1.656 56.699 54.840 0.338 0.000 0.760 130 L CB -0.178 42.009 42.059 0.213 0.000 0.910 130 L HN -0.169 nan 8.230 nan 0.000 0.437 131 K N -0.548 120.026 120.400 0.290 0.000 2.097 131 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 131 K C 2.135 178.829 176.600 0.157 0.000 1.050 131 K CA 1.477 57.898 56.287 0.224 0.000 0.938 131 K CB -0.165 32.429 32.500 0.157 0.000 0.718 131 K HN 0.233 nan 8.250 nan 0.000 0.442 132 K N 1.145 121.636 120.400 0.151 0.000 2.026 132 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 132 K C 1.239 177.914 176.600 0.126 0.000 1.048 132 K CA 1.994 58.353 56.287 0.119 0.000 0.929 132 K CB 0.022 32.588 32.500 0.110 0.000 0.713 132 K HN 0.003 nan 8.250 nan 0.000 0.439 133 D N 0.631 121.132 120.400 0.167 0.000 2.218 133 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 133 D C 1.491 177.869 176.300 0.129 0.000 0.976 133 D CA 0.915 55.012 54.000 0.161 0.000 0.853 133 D CB 0.110 41.052 40.800 0.236 0.000 0.939 133 D HN 0.267 nan 8.370 nan 0.000 0.481 134 L N -0.196 121.110 121.223 0.138 0.000 2.628 134 L HA 0.151 4.490 4.340 -0.000 0.000 0.229 134 L C 0.359 177.282 176.870 0.089 0.000 1.137 134 L CA -0.069 54.840 54.840 0.115 0.000 0.909 134 L CB -0.328 41.822 42.059 0.151 0.000 1.137 134 L HN 0.061 nan 8.230 nan 0.000 0.470 135 N N 1.085 119.836 118.700 0.084 0.000 2.754 135 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 135 N C 0.622 176.161 175.510 0.048 0.000 1.093 135 N CA 0.438 53.524 53.050 0.060 0.000 0.699 135 N CB -0.515 38.001 38.487 0.049 0.000 1.016 135 N HN 0.569 nan 8.380 nan 0.000 0.552 136 I N -2.919 117.684 120.570 0.055 0.000 4.102 136 I HA 0.268 4.438 4.170 -0.000 0.000 0.325 136 I C 0.651 176.782 176.117 0.023 0.000 1.471 136 I CA -0.701 60.617 61.300 0.029 0.000 1.133 136 I CB 0.199 38.211 38.000 0.019 0.000 1.184 136 I HN 0.109 nan 8.210 nan 0.000 0.451 137 E N 0.000 120.225 120.200 0.041 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.421 56.400 0.036 0.000 0.976 137 E CB 0.000 29.734 29.700 0.056 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440