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 1is8_1_B DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.303 176.300 0.004 0.000 0.893 48 R CA 0.000 56.101 56.100 0.001 0.000 0.921 48 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 49 P HA 0.182 nan 4.420 nan 0.000 0.272 49 P C -0.649 176.661 177.300 0.016 0.000 1.223 49 P CA -0.508 62.604 63.100 0.020 0.000 0.784 49 P CB 0.799 32.506 31.700 0.012 0.000 0.923 50 R N 1.005 121.524 120.500 0.031 0.000 2.679 50 R HA 0.255 4.597 4.340 0.004 0.000 0.268 50 R C 0.290 176.601 176.300 0.019 0.000 1.044 50 R CA 0.147 56.261 56.100 0.024 0.000 1.105 50 R CB 0.293 30.623 30.300 0.051 0.000 0.989 50 R HN 0.764 nan 8.270 nan 0.000 0.447 51 S N 1.317 117.025 115.700 0.013 0.000 2.638 51 S HA 0.237 4.709 4.470 0.004 0.000 0.302 51 S C 0.450 175.059 174.600 0.015 0.000 1.096 51 S CA -1.043 57.164 58.200 0.011 0.000 0.953 51 S CB 1.829 65.033 63.200 0.007 0.000 1.107 51 S HN 0.629 nan 8.310 nan 0.000 0.503 52 E N 0.989 121.198 120.200 0.014 0.000 2.160 52 E HA -0.187 4.165 4.350 0.004 0.000 0.195 52 E C 1.673 178.285 176.600 0.019 0.000 0.991 52 E CA 1.336 57.747 56.400 0.018 0.000 0.810 52 E CB -0.229 29.481 29.700 0.016 0.000 0.742 52 E HN 0.887 nan 8.360 nan 0.000 0.466 53 E N 0.692 120.901 120.200 0.015 0.000 2.051 53 E HA -0.199 4.153 4.350 0.004 0.000 0.192 53 E C 1.338 177.948 176.600 0.017 0.000 0.991 53 E CA 1.325 57.733 56.400 0.015 0.000 0.799 53 E CB 0.116 29.822 29.700 0.010 0.000 0.748 53 E HN 0.099 nan 8.360 nan 0.000 0.449 54 D N 0.658 121.066 120.400 0.014 0.000 2.116 54 D HA -0.190 4.452 4.640 0.004 0.000 0.193 54 D C 1.692 178.003 176.300 0.020 0.000 0.998 54 D CA 1.052 55.059 54.000 0.012 0.000 0.836 54 D CB -0.541 40.263 40.800 0.007 0.000 0.951 54 D HN 0.218 nan 8.370 nan 0.000 0.449 55 N N 0.909 119.625 118.700 0.027 0.000 2.084 55 N HA -0.138 4.604 4.740 0.004 0.000 0.190 55 N C 1.680 177.217 175.510 0.045 0.000 1.030 55 N CA 0.862 53.935 53.050 0.038 0.000 0.849 55 N CB -0.314 38.198 38.487 0.042 0.000 1.012 55 N HN 0.458 nan 8.380 nan 0.000 0.423 56 E N 0.672 120.897 120.200 0.041 0.000 2.077 56 E HA -0.061 4.292 4.350 0.004 0.000 0.193 56 E C 1.911 178.540 176.600 0.048 0.000 0.989 56 E CA 0.598 57.027 56.400 0.048 0.000 0.800 56 E CB -0.141 29.581 29.700 0.037 0.000 0.746 56 E HN 0.319 nan 8.360 nan 0.000 0.452 57 L N 0.977 122.220 121.223 0.034 0.000 2.376 57 L HA -0.060 4.282 4.340 0.004 0.000 0.219 57 L C 1.671 178.558 176.870 0.028 0.000 1.133 57 L CA 0.477 55.334 54.840 0.029 0.000 0.816 57 L CB -0.167 41.902 42.059 0.018 0.000 0.933 57 L HN 0.136 nan 8.230 nan 0.000 0.449 58 N N -0.656 118.061 118.700 0.029 0.000 2.250 58 N HA 0.017 4.759 4.740 0.004 0.000 0.190 58 N C 1.705 177.231 175.510 0.027 0.000 1.116 58 N CA 0.092 53.154 53.050 0.019 0.000 0.881 58 N CB 0.642 39.134 38.487 0.009 0.000 1.006 58 N HN 0.138 nan 8.380 nan 0.000 0.491 59 L N 2.580 123.836 121.223 0.056 0.000 2.013 59 L HA -0.070 4.272 4.340 0.004 0.000 0.212 59 L C -0.905 175.988 176.870 0.039 0.000 1.073 59 L CA 2.232 57.119 54.840 0.077 0.000 0.753 59 L CB -1.162 40.987 42.059 0.150 0.000 0.890 59 L HN -0.006 nan 8.230 nan 0.000 0.432 60 P HA -0.088 nan 4.420 nan 0.000 0.217 60 P C 1.138 178.414 177.300 -0.040 0.000 1.150 60 P CA 1.274 64.406 63.100 0.053 0.000 0.832 60 P CB -0.091 31.676 31.700 0.111 0.000 0.787 61 N N -0.789 117.894 118.700 -0.029 0.000 2.106 61 N HA -0.074 4.669 4.740 0.004 0.000 0.188 61 N C 1.793 177.243 175.510 -0.101 0.000 1.029 61 N CA 1.106 54.122 53.050 -0.056 0.000 0.848 61 N CB -0.787 37.676 38.487 -0.040 0.000 1.007 61 N HN 0.175 nan 8.380 nan 0.000 0.423 62 L N 1.167 122.339 121.223 -0.085 0.000 1.994 62 L HA -0.149 4.194 4.340 0.004 0.000 0.208 62 L C 2.610 179.409 176.870 -0.120 0.000 1.071 62 L CA 1.301 56.084 54.840 -0.094 0.000 0.745 62 L CB -0.642 41.426 42.059 0.015 0.000 0.892 62 L HN 0.102 nan 8.230 nan 0.000 0.431 63 A N 0.061 122.749 122.820 -0.220 0.000 1.892 63 A HA -0.285 4.037 4.320 0.004 0.000 0.218 63 A C 2.518 179.887 177.584 -0.359 0.000 1.188 63 A CA 2.203 53.947 52.037 -0.488 0.000 0.631 63 A CB -0.931 17.368 19.000 -1.168 0.000 0.822 63 A HN 0.454 nan 8.150 nan 0.000 0.447 64 A N -0.303 122.360 122.820 -0.261 0.000 1.883 64 A HA 0.101 4.423 4.320 0.004 0.000 0.217 64 A C 2.551 180.046 177.584 -0.148 0.000 1.186 64 A CA 2.451 54.386 52.037 -0.170 0.000 0.624 64 A CB -1.147 17.789 19.000 -0.106 0.000 0.822 64 A HN 1.194 nan 8.150 nan 0.000 0.444 65 A N -1.518 121.190 122.820 -0.185 0.000 1.908 65 A HA -0.135 4.187 4.320 0.004 0.000 0.218 65 A C 2.122 179.559 177.584 -0.246 0.000 1.181 65 A CA 1.605 53.502 52.037 -0.235 0.000 0.627 65 A CB -0.873 17.927 19.000 -0.333 0.000 0.818 65 A HN 0.641 nan 8.150 nan 0.000 0.445 66 Y N -0.521 119.706 120.300 -0.121 0.000 2.293 66 Y HA -0.147 4.405 4.550 0.004 0.000 0.291 66 Y C 3.162 179.002 175.900 -0.100 0.000 1.137 66 Y CA 1.271 59.308 58.100 -0.105 0.000 1.202 66 Y CB -0.070 38.312 38.460 -0.129 0.000 0.990 66 Y HN 0.389 nan 8.280 nan 0.000 0.537 67 S N -1.006 114.694 115.700 -0.001 0.000 2.383 67 S HA -0.213 4.259 4.470 0.004 0.000 0.227 67 S C 2.347 176.941 174.600 -0.009 0.000 1.026 67 S CA 1.366 59.553 58.200 -0.022 0.000 0.981 67 S CB -0.527 62.629 63.200 -0.073 0.000 0.818 67 S HN 0.450 nan 8.310 nan 0.000 0.472 68 S N 0.662 116.343 115.700 -0.030 0.000 2.368 68 S HA 0.017 4.489 4.470 0.004 0.000 0.224 68 S C 1.800 176.395 174.600 -0.009 0.000 1.029 68 S CA 1.198 59.382 58.200 -0.027 0.000 0.988 68 S CB -0.522 62.648 63.200 -0.050 0.000 0.838 68 S HN 0.606 nan 8.310 nan 0.000 0.462 69 I N 1.059 121.627 120.570 -0.003 0.000 2.208 69 I HA -0.167 4.005 4.170 0.004 0.000 0.245 69 I C 2.165 178.309 176.117 0.045 0.000 1.097 69 I CA 0.742 62.057 61.300 0.026 0.000 1.363 69 I CB -0.339 37.699 38.000 0.063 0.000 1.051 69 I HN 0.302 nan 8.210 nan 0.000 0.413 70 L N 0.583 121.838 121.223 0.054 0.000 2.042 70 L HA -0.216 4.126 4.340 0.004 0.000 0.210 70 L C 2.594 179.482 176.870 0.030 0.000 1.076 70 L CA 1.850 56.717 54.840 0.045 0.000 0.749 70 L CB -0.846 41.238 42.059 0.041 0.000 0.893 70 L HN 0.152 nan 8.230 nan 0.000 0.432 71 R N -1.566 118.947 120.500 0.022 0.000 2.073 71 R HA -0.055 4.288 4.340 0.004 0.000 0.229 71 R C 2.205 178.514 176.300 0.015 0.000 1.120 71 R CA 1.376 57.486 56.100 0.016 0.000 0.967 71 R CB -0.441 29.865 30.300 0.011 0.000 0.862 71 R HN 0.276 nan 8.270 nan 0.000 0.436 72 S N 1.187 116.896 115.700 0.014 0.000 2.442 72 S HA -0.034 4.439 4.470 0.004 0.000 0.236 72 S C 1.790 176.402 174.600 0.019 0.000 1.007 72 S CA 0.840 59.048 58.200 0.013 0.000 0.965 72 S CB -0.065 63.141 63.200 0.010 0.000 0.773 72 S HN 0.240 nan 8.310 nan 0.000 0.504 73 L N 0.088 121.326 121.223 0.025 0.000 2.446 73 L HA 0.195 4.537 4.340 0.004 0.000 0.219 73 L C 1.832 178.716 176.870 0.023 0.000 1.116 73 L CA 0.632 55.488 54.840 0.027 0.000 0.844 73 L CB -0.298 41.782 42.059 0.035 0.000 0.970 73 L HN 0.526 nan 8.230 nan 0.000 0.457 74 G N -0.739 108.073 108.800 0.020 0.000 2.184 74 G HA2 -0.164 3.798 3.960 0.004 0.000 0.206 74 G HA3 -0.164 3.798 3.960 0.004 0.000 0.206 74 G C 0.161 175.072 174.900 0.018 0.000 0.995 74 G CA -0.465 44.646 45.100 0.018 0.000 0.651 74 G HN 0.186 nan 8.290 nan 0.000 0.511 75 E N 0.345 120.558 120.200 0.021 0.000 2.312 75 E HA 0.432 4.784 4.350 0.004 0.000 0.259 75 E C -0.899 175.714 176.600 0.021 0.000 1.122 75 E CA -0.473 55.940 56.400 0.021 0.000 0.922 75 E CB 1.145 30.859 29.700 0.024 0.000 1.109 75 E HN 0.144 nan 8.360 nan 0.000 0.442 76 D N 1.161 121.573 120.400 0.021 0.000 2.454 76 D HA 0.226 4.869 4.640 0.004 0.000 0.225 76 D C -2.046 174.270 176.300 0.027 0.000 1.081 76 D CA -2.314 51.699 54.000 0.022 0.000 0.864 76 D CB 1.201 42.013 40.800 0.020 0.000 1.040 76 D HN -0.081 nan 8.370 nan 0.000 0.517 77 P HA -0.120 nan 4.420 nan 0.000 0.224 77 P C 0.822 178.150 177.300 0.046 0.000 1.142 77 P CA 0.846 63.969 63.100 0.038 0.000 0.778 77 P CB 0.418 32.139 31.700 0.035 0.000 0.764 78 Q N -1.325 118.499 119.800 0.039 0.000 2.354 78 Q HA 0.070 4.413 4.340 0.004 0.000 0.203 78 Q C 0.561 176.581 176.000 0.034 0.000 0.933 78 Q CA 0.360 56.186 55.803 0.039 0.000 0.901 78 Q CB -0.286 28.471 28.738 0.032 0.000 1.007 78 Q HN 0.266 nan 8.270 nan 0.000 0.495 79 R N 0.766 121.284 120.500 0.029 0.000 2.678 79 R HA -0.093 4.249 4.340 0.004 0.000 0.264 79 R C 1.029 177.345 176.300 0.026 0.000 0.995 79 R CA 0.284 56.399 56.100 0.024 0.000 1.098 79 R CB 0.192 30.505 30.300 0.021 0.000 0.949 79 R HN 0.373 nan 8.270 nan 0.000 0.422 80 Q N 1.253 121.065 119.800 0.021 0.000 2.135 80 Q HA -0.150 4.192 4.340 0.004 0.000 0.204 80 Q C 2.054 178.067 176.000 0.021 0.000 0.981 80 Q CA 1.794 57.609 55.803 0.019 0.000 0.856 80 Q CB -0.134 28.611 28.738 0.012 0.000 0.902 80 Q HN 0.914 nan 8.270 nan 0.000 0.425 81 G N -0.199 108.612 108.800 0.018 0.000 2.598 81 G HA2 -0.106 3.857 3.960 0.004 0.000 0.215 81 G HA3 -0.106 3.857 3.960 0.004 0.000 0.215 81 G C 1.120 176.033 174.900 0.022 0.000 1.131 81 G CA 0.295 45.405 45.100 0.016 0.000 0.785 81 G HN 0.126 nan 8.290 nan 0.000 0.539 82 L N -0.221 121.020 121.223 0.030 0.000 2.609 82 L HA 0.440 4.782 4.340 0.004 0.000 0.230 82 L C 2.477 179.384 176.870 0.063 0.000 1.087 82 L CA 0.258 55.121 54.840 0.037 0.000 0.874 82 L CB -0.250 41.829 42.059 0.033 0.000 1.114 82 L HN 0.090 nan 8.230 nan 0.000 0.488 83 L N -0.242 121.023 121.223 0.070 0.000 1.991 83 L HA -0.334 4.008 4.340 0.004 0.000 0.221 83 L C 1.740 178.717 176.870 0.180 0.000 1.079 83 L CA 1.697 56.602 54.840 0.108 0.000 0.778 83 L CB -0.387 41.717 42.059 0.076 0.000 0.893 83 L HN 0.185 nan 8.230 nan 0.000 0.437 84 K N -1.113 119.376 120.400 0.148 0.000 2.444 84 K HA 0.026 4.348 4.320 0.004 0.000 0.193 84 K C 1.721 178.443 176.600 0.204 0.000 1.024 84 K CA 0.285 56.705 56.287 0.221 0.000 1.077 84 K CB 0.039 32.607 32.500 0.114 0.000 0.833 84 K HN 0.173 nan 8.250 nan 0.000 0.517 85 T N 1.307 115.927 114.554 0.111 0.000 2.746 85 T HA -0.090 4.263 4.350 0.004 0.000 0.267 85 T C -1.038 173.644 174.700 -0.031 0.000 1.039 85 T CA 1.120 63.234 62.100 0.024 0.000 1.142 85 T CB -0.705 68.162 68.868 -0.002 0.000 0.866 85 T HN 0.128 nan 8.240 nan 0.000 0.444 86 P HA -0.103 nan 4.420 nan 0.000 0.216 86 P C 1.210 178.328 177.300 -0.304 0.000 1.150 86 P CA 0.975 63.949 63.100 -0.210 0.000 0.843 86 P CB -0.092 31.362 31.700 -0.410 0.000 0.787 87 W N -0.410 120.888 121.300 -0.003 0.000 2.443 87 W HA 0.055 4.717 4.660 0.003 0.000 0.296 87 W C 2.312 178.794 176.519 -0.061 0.000 1.202 87 W CA 0.880 58.217 57.345 -0.013 0.000 1.312 87 W CB -0.812 28.640 29.460 -0.013 0.000 1.120 87 W HN -0.020 nan 8.180 nan 0.000 0.536 88 R N 0.267 120.830 120.500 0.104 0.000 2.096 88 R HA -0.088 4.254 4.340 0.004 0.000 0.235 88 R C 2.397 178.610 176.300 -0.144 0.000 1.127 88 R CA 1.535 57.625 56.100 -0.017 0.000 0.968 88 R CB -0.679 29.608 30.300 -0.021 0.000 0.861 88 R HN 0.001 nan 8.270 nan 0.000 0.440 89 A N 1.301 123.969 122.820 -0.253 0.000 1.873 89 A HA -0.058 4.264 4.320 0.004 0.000 0.215 89 A C 2.392 179.712 177.584 -0.440 0.000 1.186 89 A CA 1.495 53.220 52.037 -0.520 0.000 0.616 89 A CB -0.689 17.703 19.000 -1.013 0.000 0.823 89 A HN 0.365 nan 8.150 nan 0.000 0.442 90 A N -0.861 121.824 122.820 -0.224 0.000 1.908 90 A HA -0.120 4.203 4.320 0.004 0.000 0.218 90 A C 2.309 179.889 177.584 -0.007 0.000 1.181 90 A CA 2.441 54.502 52.037 0.040 0.000 0.627 90 A CB -1.311 17.712 19.000 0.039 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.445 91 T N 0.174 114.707 114.554 -0.036 0.000 2.777 91 T HA 0.036 4.388 4.350 0.004 0.000 0.266 91 T C 2.257 176.874 174.700 -0.138 0.000 1.040 91 T CA 1.486 63.565 62.100 -0.035 0.000 1.141 91 T CB -0.479 68.380 68.868 -0.015 0.000 0.868 91 T HN 0.605 nan 8.240 nan 0.000 0.444 92 A N 1.497 124.157 122.820 -0.268 0.000 1.908 92 A HA -0.122 4.201 4.320 0.004 0.000 0.218 92 A C 2.247 179.332 177.584 -0.832 0.000 1.181 92 A CA 1.991 53.680 52.037 -0.580 0.000 0.627 92 A CB -0.695 17.991 19.000 -0.523 0.000 0.818 92 A HN 0.415 nan 8.150 nan 0.000 0.445 93 M N -0.171 119.199 119.600 -0.382 0.000 2.296 93 M HA -0.125 4.357 4.480 0.004 0.000 0.265 93 M C 1.980 178.268 176.300 -0.019 0.000 1.064 93 M CA 1.652 56.883 55.300 -0.116 0.000 1.109 93 M CB -0.538 32.148 32.600 0.144 0.000 1.396 93 M HN 0.528 nan 8.290 nan 0.000 0.430 94 Q N -1.668 118.118 119.800 -0.023 0.000 2.172 94 Q HA -0.117 4.225 4.340 0.004 0.000 0.200 94 Q C 1.929 177.948 176.000 0.032 0.000 0.964 94 Q CA 1.390 57.217 55.803 0.040 0.000 0.855 94 Q CB -0.297 28.470 28.738 0.049 0.000 0.918 94 Q HN 0.582 nan 8.270 nan 0.000 0.444 95 F N 0.432 120.281 119.950 -0.169 0.000 2.113 95 F HA -0.139 4.388 4.527 0.000 0.000 0.297 95 F C 1.594 177.417 175.800 0.038 0.000 1.103 95 F CA 1.318 59.248 58.000 -0.118 0.000 1.248 95 F CB -0.196 38.672 39.000 -0.220 0.000 0.999 95 F HN -0.028 nan 8.300 nan 0.000 0.475 96 F N -0.089 119.921 119.950 0.100 0.000 2.333 96 F HA -0.170 4.359 4.527 0.003 0.000 0.300 96 F C 1.922 177.662 175.800 -0.100 0.000 1.083 96 F CA 0.908 58.908 58.000 0.000 0.000 1.395 96 F CB -0.602 38.445 39.000 0.078 0.000 1.056 96 F HN 0.072 nan 8.300 nan 0.000 0.529 97 T N -2.624 111.990 114.554 0.101 0.000 3.174 97 T HA 0.086 4.438 4.350 0.004 0.000 0.269 97 T C 1.170 175.842 174.700 -0.046 0.000 1.017 97 T CA -0.534 61.582 62.100 0.027 0.000 0.899 97 T CB -0.247 68.787 68.868 0.276 0.000 1.077 97 T HN 0.346 nan 8.240 nan 0.000 0.552 98 K N 1.053 121.370 120.400 -0.138 0.000 2.515 98 K HA 0.096 4.418 4.320 0.004 0.000 0.196 98 K C 2.053 178.552 176.600 -0.168 0.000 1.038 98 K CA 0.936 57.138 56.287 -0.142 0.000 0.967 98 K CB -0.613 31.740 32.500 -0.245 0.000 0.780 98 K HN 0.325 nan 8.250 nan 0.000 0.483 99 G N 0.354 108.991 108.800 -0.270 0.000 2.534 99 G HA2 -0.167 3.796 3.960 0.004 0.000 0.217 99 G HA3 -0.167 3.796 3.960 0.004 0.000 0.217 99 G C 0.842 175.589 174.900 -0.253 0.000 1.128 99 G CA 0.108 45.023 45.100 -0.309 0.000 0.784 99 G HN 0.379 nan 8.290 nan 0.000 0.542 100 Y N 0.882 121.132 120.300 -0.083 0.000 2.373 100 Y HA -0.082 4.470 4.550 0.004 0.000 0.293 100 Y C 2.854 178.717 175.900 -0.062 0.000 1.129 100 Y CA 1.101 59.166 58.100 -0.059 0.000 1.226 100 Y CB 0.209 38.652 38.460 -0.029 0.000 1.000 100 Y HN 0.353 nan 8.280 nan 0.000 0.549 101 Q N 0.798 120.644 119.800 0.077 0.000 2.239 101 Q HA 0.177 4.519 4.340 0.004 0.000 0.219 101 Q C -0.666 175.323 176.000 -0.019 0.000 0.901 101 Q CA 0.256 56.075 55.803 0.027 0.000 0.949 101 Q CB -0.029 28.721 28.738 0.020 0.000 1.038 101 Q HN 0.447 nan 8.270 nan 0.000 0.458 102 E N 0.625 120.796 120.200 -0.049 0.000 2.449 102 E HA 0.473 4.825 4.350 0.004 0.000 0.278 102 E C -1.128 175.410 176.600 -0.103 0.000 0.992 102 E CA -0.782 55.568 56.400 -0.082 0.000 0.807 102 E CB 2.166 31.794 29.700 -0.120 0.000 1.350 102 E HN 0.305 nan 8.360 nan 0.000 0.462 103 T N -2.315 112.180 114.554 -0.098 0.000 2.894 103 T HA 0.338 4.690 4.350 0.004 0.000 0.309 103 T C 0.733 175.385 174.700 -0.080 0.000 1.208 103 T CA -0.801 61.247 62.100 -0.087 0.000 1.016 103 T CB 1.021 69.870 68.868 -0.032 0.000 1.192 103 T HN 0.629 nan 8.240 nan 0.000 0.491 104 I N 1.264 121.804 120.570 -0.049 0.000 2.399 104 I HA -0.219 3.953 4.170 0.004 0.000 0.254 104 I C 2.026 178.135 176.117 -0.014 0.000 1.146 104 I CA 1.586 62.880 61.300 -0.011 0.000 1.412 104 I CB -0.192 37.847 38.000 0.066 0.000 1.076 104 I HN 0.778 nan 8.210 nan 0.000 0.432 105 S N 0.954 116.646 115.700 -0.014 0.000 2.370 105 S HA -0.208 4.264 4.470 0.004 0.000 0.226 105 S C 1.448 176.034 174.600 -0.023 0.000 1.033 105 S CA 1.668 59.859 58.200 -0.015 0.000 1.011 105 S CB -0.446 62.747 63.200 -0.011 0.000 0.852 105 S HN 0.578 nan 8.310 nan 0.000 0.457 106 D N 0.861 121.244 120.400 -0.029 0.000 2.311 106 D HA -0.052 4.591 4.640 0.004 0.000 0.212 106 D C 1.694 177.976 176.300 -0.029 0.000 0.972 106 D CA 0.771 54.753 54.000 -0.029 0.000 0.887 106 D CB -0.079 40.700 40.800 -0.035 0.000 0.915 106 D HN 0.335 nan 8.370 nan 0.000 0.497 107 V N 0.214 120.109 119.914 -0.030 0.000 2.788 107 V HA -0.050 4.072 4.120 0.004 0.000 0.241 107 V C 2.154 178.232 176.094 -0.027 0.000 1.083 107 V CA 0.007 62.291 62.300 -0.026 0.000 1.103 107 V CB -0.228 31.579 31.823 -0.026 0.000 0.800 107 V HN 0.026 nan 8.190 nan 0.000 0.476 108 L N 2.576 123.783 121.223 -0.026 0.000 2.071 108 L HA -0.350 3.992 4.340 0.004 0.000 0.244 108 L C 2.698 179.542 176.870 -0.042 0.000 1.107 108 L CA 3.012 57.834 54.840 -0.031 0.000 0.838 108 L CB -1.023 41.021 42.059 -0.025 0.000 0.936 108 L HN 0.682 nan 8.230 nan 0.000 0.445 109 N N -0.721 117.953 118.700 -0.044 0.000 2.023 109 N HA -0.265 4.477 4.740 0.004 0.000 0.200 109 N C 1.233 176.694 175.510 -0.081 0.000 1.048 109 N CA 2.034 55.050 53.050 -0.057 0.000 0.872 109 N CB -1.607 36.851 38.487 -0.048 0.000 1.070 109 N HN 0.533 nan 8.380 nan 0.000 0.441 110 D N 1.843 122.201 120.400 -0.070 0.000 1.592 110 D HA -0.225 4.417 4.640 0.004 0.000 0.613 110 D C 0.517 176.726 176.300 -0.152 0.000 0.869 110 D CA 2.252 56.202 54.000 -0.082 0.000 1.669 110 D CB -0.842 39.932 40.800 -0.042 0.000 1.095 110 D HN 0.651 nan 8.370 nan 0.000 0.363 111 A N 0.520 123.271 122.820 -0.114 0.000 2.506 111 A HA 0.510 4.832 4.320 0.004 0.000 0.320 111 A C 0.100 177.607 177.584 -0.128 0.000 1.424 111 A CA -0.145 51.783 52.037 -0.182 0.000 1.044 111 A CB -0.275 18.806 19.000 0.136 0.000 1.140 111 A HN 0.330 nan 8.150 nan 0.000 0.538 112 I N 3.778 124.156 120.570 -0.319 0.000 2.719 112 I HA 0.215 4.387 4.170 0.004 0.000 0.275 112 I C -1.163 174.860 176.117 -0.156 0.000 1.228 112 I CA -0.232 61.006 61.300 -0.104 0.000 1.035 112 I CB 0.569 38.522 38.000 -0.078 0.000 1.286 112 I HN 0.468 nan 8.210 nan 0.000 0.531 113 F N 2.570 122.532 119.950 0.019 0.000 2.380 113 F HA 0.275 4.802 4.527 0.000 0.000 0.325 113 F C 0.997 176.817 175.800 0.034 0.000 1.136 113 F CA -0.433 57.581 58.000 0.023 0.000 1.171 113 F CB 0.514 39.527 39.000 0.021 0.000 1.230 113 F HN 0.270 nan 8.300 nan 0.000 0.554 114 D N 1.822 122.348 120.400 0.211 0.000 2.472 114 D HA 0.073 4.715 4.640 0.004 0.000 0.234 114 D C -0.034 176.349 176.300 0.137 0.000 1.088 114 D CA -0.033 54.053 54.000 0.145 0.000 0.882 114 D CB 0.642 41.497 40.800 0.091 0.000 1.037 114 D HN 0.480 nan 8.370 nan 0.000 0.520 115 E N 1.898 122.182 120.200 0.140 0.000 2.419 115 E HA -0.007 4.345 4.350 0.004 0.000 0.190 115 E C -0.071 176.608 176.600 0.131 0.000 1.040 115 E CA -0.146 56.319 56.400 0.109 0.000 0.900 115 E CB -0.174 29.564 29.700 0.063 0.000 1.054 115 E HN 0.604 nan 8.360 nan 0.000 0.462 116 D N 0.664 121.140 120.400 0.126 0.000 2.692 116 D HA -0.261 4.381 4.640 0.004 0.000 0.233 116 D C -0.577 175.810 176.300 0.144 0.000 1.172 116 D CA 0.654 54.719 54.000 0.109 0.000 0.636 116 D CB -1.213 39.634 40.800 0.078 0.000 1.028 116 D HN 0.250 nan 8.370 nan 0.000 0.419 117 H N 0.241 119.345 119.070 0.058 0.000 2.502 117 H HA 0.456 5.014 4.556 0.004 0.000 0.327 117 H C 0.465 175.825 175.328 0.054 0.000 1.099 117 H CA -0.032 56.046 56.048 0.050 0.000 1.323 117 H CB 1.042 30.837 29.762 0.054 0.000 1.450 117 H HN 0.271 nan 8.280 nan 0.000 0.502 118 D N 1.339 121.519 120.400 -0.365 0.000 2.620 118 D HA 0.159 4.801 4.640 0.004 0.000 0.260 118 D C -0.387 175.743 176.300 -0.284 0.000 1.367 118 D CA -0.382 53.490 54.000 -0.214 0.000 0.805 118 D CB 0.332 41.071 40.800 -0.102 0.000 1.096 118 D HN 0.417 nan 8.370 nan 0.000 0.488 119 E N 0.208 120.080 120.200 -0.548 0.000 2.299 119 E HA 0.302 4.654 4.350 0.004 0.000 0.265 119 E C -0.513 176.016 176.600 -0.119 0.000 0.911 119 E CA -1.301 54.922 56.400 -0.295 0.000 0.789 119 E CB 2.230 31.767 29.700 -0.273 0.000 1.246 119 E HN 0.131 nan 8.360 nan 0.000 0.427 120 M N 2.285 121.857 119.600 -0.047 0.000 2.261 120 M HA 0.012 4.494 4.480 0.004 0.000 0.350 120 M C -1.243 175.029 176.300 -0.046 0.000 1.343 120 M CA 0.399 55.684 55.300 -0.025 0.000 1.003 120 M CB 0.186 32.791 32.600 0.008 0.000 1.848 120 M HN 0.183 nan 8.290 nan 0.000 0.456 121 V N 7.504 127.269 119.914 -0.247 0.000 2.540 121 V HA 0.552 4.674 4.120 0.004 0.000 0.302 121 V C -0.240 175.703 176.094 -0.251 0.000 1.035 121 V CA -0.638 61.485 62.300 -0.296 0.000 0.873 121 V CB 1.885 33.386 31.823 -0.536 0.000 0.992 121 V HN 0.766 nan 8.190 nan 0.000 0.428 122 I N 4.318 124.870 120.570 -0.031 0.000 2.545 122 I HA 0.594 4.766 4.170 0.004 0.000 0.292 122 I C -1.047 175.142 176.117 0.120 0.000 1.040 122 I CA -0.929 60.437 61.300 0.111 0.000 1.068 122 I CB 2.474 40.604 38.000 0.216 0.000 1.251 122 I HN 0.259 nan 8.210 nan 0.000 0.424 123 V N 6.163 126.182 119.914 0.174 0.000 2.409 123 V HA 0.376 4.498 4.120 0.004 0.000 0.290 123 V C -0.306 175.903 176.094 0.192 0.000 1.017 123 V CA -0.681 61.709 62.300 0.150 0.000 0.841 123 V CB 1.617 33.522 31.823 0.138 0.000 1.003 123 V HN 0.773 nan 8.190 nan 0.000 0.426 124 K N 1.971 122.482 120.400 0.186 0.000 2.306 124 K HA 0.688 5.010 4.320 0.004 0.000 0.236 124 K C -0.616 176.119 176.600 0.225 0.000 1.013 124 K CA -0.736 55.732 56.287 0.302 0.000 0.857 124 K CB 1.693 34.339 32.500 0.244 0.000 1.214 124 K HN 0.358 nan 8.250 nan 0.000 0.449 125 D N 0.423 121.003 120.400 0.300 0.000 2.746 125 D HA -0.150 4.492 4.640 0.004 0.000 0.236 125 D C -0.678 175.617 176.300 -0.008 0.000 1.129 125 D CA 0.857 54.927 54.000 0.116 0.000 0.691 125 D CB -1.206 39.670 40.800 0.127 0.000 1.077 125 D HN 0.516 nan 8.370 nan 0.000 0.432 126 I N 1.209 121.732 120.570 -0.079 0.000 2.337 126 I HA 0.037 4.209 4.170 0.004 0.000 0.291 126 I C 1.001 177.015 176.117 -0.172 0.000 1.046 126 I CA -0.287 60.964 61.300 -0.083 0.000 1.324 126 I CB 0.659 38.619 38.000 -0.066 0.000 1.409 126 I HN -0.186 nan 8.210 nan 0.000 0.494 127 D N 7.736 128.035 120.400 -0.168 0.000 2.414 127 D HA 0.336 4.978 4.640 0.004 0.000 0.242 127 D C -0.184 175.773 176.300 -0.571 0.000 1.129 127 D CA 0.285 54.071 54.000 -0.356 0.000 0.885 127 D CB 1.354 42.011 40.800 -0.238 0.000 1.198 127 D HN 0.366 nan 8.370 nan 0.000 0.437 128 M N 0.517 119.589 119.600 -0.880 0.000 2.433 128 M HA 0.611 5.093 4.480 0.004 0.000 0.290 128 M C -2.132 173.540 176.300 -1.047 0.000 1.173 128 M CA -0.694 54.137 55.300 -0.781 0.000 0.905 128 M CB 1.703 34.072 32.600 -0.386 0.000 1.692 128 M HN 0.032 nan 8.290 nan 0.000 0.462 129 F N 0.737 120.557 119.950 -0.216 0.000 2.518 129 F HA 0.879 5.408 4.527 0.003 0.000 0.323 129 F C 0.189 175.736 175.800 -0.422 0.000 1.129 129 F CA -0.616 57.202 58.000 -0.304 0.000 0.920 129 F CB 2.105 40.973 39.000 -0.219 0.000 1.160 129 F HN 0.878 nan 8.300 nan 0.000 0.440 130 S N 2.465 117.843 115.700 -0.537 0.000 2.806 130 S HA 0.806 5.278 4.470 0.004 0.000 0.306 130 S C -1.360 172.897 174.600 -0.572 0.000 1.167 130 S CA -0.723 57.075 58.200 -0.671 0.000 0.847 130 S CB 1.442 63.953 63.200 -1.148 0.000 1.216 130 S HN 0.497 nan 8.310 nan 0.000 0.532 131 M N 2.044 121.472 119.600 -0.288 0.000 2.321 131 M HA 0.331 4.813 4.480 0.004 0.000 0.315 131 M C -0.560 175.919 176.300 0.298 0.000 1.052 131 M CA -0.448 54.863 55.300 0.019 0.000 0.936 131 M CB 0.903 33.545 32.600 0.070 0.000 1.639 131 M HN 0.831 nan 8.290 nan 0.000 0.433 132 C N 4.873 124.428 119.300 0.425 0.000 2.651 132 C HA 0.103 4.565 4.460 0.004 0.000 0.410 132 C C 1.659 176.744 174.990 0.159 0.000 1.372 132 C CA -0.010 59.227 59.018 0.364 0.000 1.707 132 C CB -0.657 27.317 27.740 0.389 0.000 2.501 132 C HN 1.036 nan 8.230 nan 0.000 0.598 133 E N 2.337 122.526 120.200 -0.017 0.000 2.478 133 E HA -0.155 4.197 4.350 0.004 0.000 0.198 133 E C 0.837 177.368 176.600 -0.115 0.000 1.046 133 E CA 1.235 57.591 56.400 -0.073 0.000 0.870 133 E CB -0.202 29.434 29.700 -0.108 0.000 0.818 133 E HN 0.978 nan 8.360 nan 0.000 0.527 134 H N -0.910 118.165 119.070 0.008 0.000 2.465 134 H HA 0.138 4.696 4.556 0.004 0.000 0.289 134 H C 0.823 175.907 175.328 -0.408 0.000 1.022 134 H CA 1.213 57.133 56.048 -0.214 0.000 1.340 134 H CB 0.306 29.885 29.762 -0.305 0.000 1.437 134 H HN 0.317 nan 8.280 nan 0.000 0.539 135 H N -0.730 118.452 119.070 0.187 0.000 3.170 135 H HA 0.275 4.833 4.556 0.003 0.000 0.264 135 H C 0.115 175.523 175.328 0.133 0.000 1.113 135 H CA -0.061 56.073 56.048 0.144 0.000 1.194 135 H CB 0.957 30.801 29.762 0.135 0.000 1.553 135 H HN -0.013 nan 8.280 nan 0.000 0.538 136 L N 0.874 122.232 121.223 0.225 0.000 3.717 136 L HA -0.181 4.161 4.340 0.004 0.000 0.411 136 L C -1.093 175.902 176.870 0.208 0.000 1.233 136 L CA -0.036 54.925 54.840 0.201 0.000 0.917 136 L CB -1.773 40.394 42.059 0.180 0.000 1.902 136 L HN 0.069 nan 8.230 nan 0.000 0.894 137 V N 0.088 120.134 119.914 0.220 0.000 2.540 137 V HA 0.520 4.642 4.120 0.004 0.000 0.302 137 V C -1.663 174.524 176.094 0.156 0.000 1.035 137 V CA -1.316 61.085 62.300 0.169 0.000 0.873 137 V CB 2.108 34.027 31.823 0.159 0.000 0.992 137 V HN -0.026 nan 8.190 nan 0.000 0.428 138 P HA 0.217 nan 4.420 nan 0.000 0.271 138 P C -1.097 176.254 177.300 0.085 0.000 1.218 138 P CA -0.008 63.085 63.100 -0.012 0.000 0.780 138 P CB 0.542 32.133 31.700 -0.181 0.000 0.901 139 F N 0.740 120.616 119.950 -0.123 0.000 2.493 139 F HA 0.652 5.182 4.527 0.005 0.000 0.329 139 F C -1.137 174.541 175.800 -0.203 0.000 1.126 139 F CA -1.358 56.489 58.000 -0.255 0.000 0.937 139 F CB 1.039 39.661 39.000 -0.631 0.000 1.146 139 F HN -0.010 nan 8.300 nan 0.000 0.442 140 V N 3.301 123.180 119.914 -0.058 0.000 2.881 140 V HA 1.022 5.145 4.120 0.004 0.000 0.316 140 V C 0.241 176.272 176.094 -0.105 0.000 1.070 140 V CA -0.027 62.203 62.300 -0.117 0.000 0.976 140 V CB 1.143 32.972 31.823 0.009 0.000 1.038 140 V HN 1.324 nan 8.190 nan 0.000 0.446 141 G N 2.714 111.386 108.800 -0.212 0.000 2.393 141 G HA2 0.485 4.447 3.960 0.004 0.000 0.264 141 G HA3 0.485 4.447 3.960 0.004 0.000 0.264 141 G C -1.585 173.170 174.900 -0.242 0.000 1.221 141 G CA -0.855 44.151 45.100 -0.157 0.000 0.912 141 G HN 0.542 nan 8.290 nan 0.000 0.483 142 R N -1.237 119.142 120.500 -0.202 0.000 2.795 142 R HA 0.716 5.058 4.340 0.004 0.000 0.275 142 R C -1.386 174.683 176.300 -0.385 0.000 0.981 142 R CA -0.738 55.188 56.100 -0.291 0.000 0.917 142 R CB 2.734 32.885 30.300 -0.248 0.000 1.202 142 R HN 0.361 nan 8.270 nan 0.000 0.469 143 V N 2.474 122.131 119.914 -0.429 0.000 2.604 143 V HA 0.403 4.525 4.120 0.004 0.000 0.305 143 V C -0.666 175.158 176.094 -0.449 0.000 1.043 143 V CA -0.842 61.251 62.300 -0.345 0.000 0.888 143 V CB 1.791 33.520 31.823 -0.157 0.000 0.995 143 V HN 0.677 nan 8.190 nan 0.000 0.429 144 H N 4.731 123.850 119.070 0.081 0.000 2.547 144 H HA 0.640 5.198 4.556 0.004 0.000 0.342 144 H C -0.834 174.660 175.328 0.275 0.000 1.048 144 H CA -0.437 55.695 56.048 0.141 0.000 1.204 144 H CB 2.249 32.056 29.762 0.075 0.000 1.493 144 H HN 0.458 nan 8.280 nan 0.000 0.511 145 I N 1.308 122.105 120.570 0.379 0.000 2.646 145 I HA 0.579 4.751 4.170 0.004 0.000 0.299 145 I C 0.313 176.588 176.117 0.263 0.000 1.036 145 I CA -0.728 60.733 61.300 0.269 0.000 1.074 145 I CB 2.597 40.693 38.000 0.159 0.000 1.258 145 I HN 0.635 nan 8.210 nan 0.000 0.430 146 G N 3.975 112.696 108.800 -0.132 0.000 2.733 146 G HA2 0.713 4.675 3.960 0.004 0.000 0.297 146 G HA3 0.713 4.675 3.960 0.004 0.000 0.297 146 G C -2.030 172.629 174.900 -0.402 0.000 1.422 146 G CA -0.430 44.515 45.100 -0.258 0.000 0.942 146 G HN 0.615 nan 8.290 nan 0.000 0.510 147 Y N -0.917 119.285 120.300 -0.165 0.000 2.558 147 Y HA 0.686 5.237 4.550 0.003 0.000 0.333 147 Y C -1.635 174.346 175.900 0.134 0.000 1.125 147 Y CA -1.666 56.335 58.100 -0.165 0.000 1.039 147 Y CB 1.451 39.809 38.460 -0.170 0.000 1.331 147 Y HN 0.470 nan 8.280 nan 0.000 0.456 148 L N 5.521 126.944 121.223 0.334 0.000 2.287 148 L HA 0.442 4.784 4.340 0.004 0.000 0.280 148 L C -2.302 174.705 176.870 0.228 0.000 1.055 148 L CA -2.023 52.946 54.840 0.214 0.000 0.863 148 L CB 1.531 43.712 42.059 0.204 0.000 1.245 148 L HN 0.472 nan 8.230 nan 0.000 0.432 149 P HA -0.041 nan 4.420 nan 0.000 0.269 149 P C -0.835 176.544 177.300 0.130 0.000 1.209 149 P CA -0.056 63.203 63.100 0.266 0.000 0.776 149 P CB 0.780 32.680 31.700 0.334 0.000 0.876 150 N N 2.324 121.090 118.700 0.109 0.000 3.114 150 N HA 0.046 4.788 4.740 0.004 0.000 0.289 150 N C 0.060 175.611 175.510 0.068 0.000 1.519 150 N CA -0.529 52.561 53.050 0.066 0.000 1.026 150 N CB -0.030 38.487 38.487 0.049 0.000 1.306 150 N HN 0.201 nan 8.380 nan 0.000 0.495 151 K N -0.972 119.478 120.400 0.083 0.000 4.528 151 K HA -0.242 4.080 4.320 0.004 0.000 0.441 151 K C -0.177 176.496 176.600 0.122 0.000 0.390 151 K CA 1.430 57.772 56.287 0.092 0.000 1.912 151 K CB -0.967 31.571 32.500 0.063 0.000 0.729 151 K HN 0.517 nan 8.250 nan 0.000 0.541 152 Q N 1.628 121.491 119.800 0.105 0.000 2.288 152 Q HA 0.432 4.775 4.340 0.004 0.000 0.258 152 Q C -0.338 175.756 176.000 0.156 0.000 0.957 152 Q CA -0.235 55.631 55.803 0.105 0.000 0.919 152 Q CB 1.356 30.122 28.738 0.047 0.000 1.185 152 Q HN 0.055 nan 8.270 nan 0.000 0.408 153 V N 3.731 123.758 119.914 0.188 0.000 2.769 153 V HA 0.423 4.545 4.120 0.004 0.000 0.312 153 V C -0.278 175.923 176.094 0.178 0.000 1.058 153 V CA -0.843 61.612 62.300 0.258 0.000 0.952 153 V CB 1.926 33.900 31.823 0.252 0.000 1.019 153 V HN 0.656 nan 8.190 nan 0.000 0.445 154 L N 2.310 123.631 121.223 0.162 0.000 2.307 154 L HA 0.684 5.026 4.340 0.004 0.000 0.284 154 L C 0.719 177.684 176.870 0.158 0.000 1.023 154 L CA -0.347 54.541 54.840 0.081 0.000 0.810 154 L CB 1.466 43.462 42.059 -0.105 0.000 1.231 154 L HN 0.835 nan 8.230 nan 0.000 0.423 155 G N 3.295 112.198 108.800 0.171 0.000 2.483 155 G HA2 0.234 4.196 3.960 0.004 0.000 0.248 155 G HA3 0.234 4.196 3.960 0.004 0.000 0.248 155 G C 0.899 175.862 174.900 0.106 0.000 1.248 155 G CA -0.526 44.669 45.100 0.159 0.000 0.838 155 G HN 0.764 nan 8.290 nan 0.000 0.566 156 L N 1.493 122.765 121.223 0.082 0.000 2.042 156 L HA -0.176 4.166 4.340 0.004 0.000 0.210 156 L C 3.140 180.046 176.870 0.060 0.000 1.076 156 L CA 1.708 56.589 54.840 0.069 0.000 0.749 156 L CB -0.434 41.655 42.059 0.051 0.000 0.893 156 L HN 0.649 nan 8.230 nan 0.000 0.432 157 S N 0.001 115.738 115.700 0.062 0.000 2.353 157 S HA -0.218 4.254 4.470 0.004 0.000 0.222 157 S C 2.013 176.640 174.600 0.045 0.000 1.035 157 S CA 1.672 59.905 58.200 0.054 0.000 1.025 157 S CB 0.025 63.262 63.200 0.062 0.000 0.902 157 S HN 0.238 nan 8.310 nan 0.000 0.440 158 K N 0.953 121.384 120.400 0.051 0.000 2.097 158 K HA 0.113 4.436 4.320 0.004 0.000 0.205 158 K C 1.921 178.534 176.600 0.022 0.000 1.050 158 K CA 0.846 57.151 56.287 0.030 0.000 0.938 158 K CB -0.837 31.680 32.500 0.028 0.000 0.718 158 K HN 0.322 nan 8.250 nan 0.000 0.442 159 L N 0.591 121.834 121.223 0.033 0.000 1.989 159 L HA -0.177 4.165 4.340 0.004 0.000 0.211 159 L C 2.030 178.918 176.870 0.030 0.000 1.071 159 L CA 2.093 56.952 54.840 0.032 0.000 0.749 159 L CB -0.904 41.190 42.059 0.059 0.000 0.890 159 L HN 0.202 nan 8.230 nan 0.000 0.431 160 A N -0.579 122.260 122.820 0.032 0.000 1.873 160 A HA -0.309 4.013 4.320 0.004 0.000 0.218 160 A C 2.526 180.117 177.584 0.012 0.000 1.193 160 A CA 2.149 54.201 52.037 0.025 0.000 0.629 160 A CB -0.756 18.263 19.000 0.032 0.000 0.826 160 A HN 0.493 nan 8.150 nan 0.000 0.447 161 R N -0.502 120.002 120.500 0.006 0.000 2.091 161 R HA -0.120 4.222 4.340 0.004 0.000 0.238 161 R C 2.015 178.297 176.300 -0.031 0.000 1.136 161 R CA 1.775 57.864 56.100 -0.017 0.000 0.959 161 R CB -0.423 29.867 30.300 -0.017 0.000 0.856 161 R HN 0.617 nan 8.270 nan 0.000 0.437 162 I N -0.045 120.525 120.570 0.001 0.000 2.208 162 I HA -0.280 3.893 4.170 0.004 0.000 0.245 162 I C 2.164 178.335 176.117 0.091 0.000 1.097 162 I CA 1.124 62.450 61.300 0.044 0.000 1.363 162 I CB -0.178 37.865 38.000 0.071 0.000 1.051 162 I HN 0.061 nan 8.210 nan 0.000 0.413 163 V N 0.531 120.477 119.914 0.053 0.000 2.358 163 V HA -0.265 3.857 4.120 0.004 0.000 0.246 163 V C 2.473 178.570 176.094 0.005 0.000 1.047 163 V CA 1.979 64.305 62.300 0.044 0.000 1.035 163 V CB -0.581 31.241 31.823 -0.000 0.000 0.658 163 V HN 0.393 nan 8.190 nan 0.000 0.452 164 E N 0.623 120.806 120.200 -0.029 0.000 2.051 164 E HA -0.199 4.153 4.350 0.004 0.000 0.192 164 E C 1.989 178.506 176.600 -0.139 0.000 0.991 164 E CA 1.666 58.025 56.400 -0.068 0.000 0.799 164 E CB -0.369 29.295 29.700 -0.059 0.000 0.748 164 E HN 0.583 nan 8.360 nan 0.000 0.449 165 I N -0.474 119.980 120.570 -0.195 0.000 2.194 165 I HA -0.312 3.860 4.170 0.004 0.000 0.246 165 I C 1.714 177.555 176.117 -0.460 0.000 1.093 165 I CA 1.493 62.569 61.300 -0.373 0.000 1.355 165 I CB -0.310 37.368 38.000 -0.536 0.000 1.046 165 I HN 0.228 nan 8.210 nan 0.000 0.413 166 Y N 0.024 120.258 120.300 -0.110 0.000 2.476 166 Y HA -0.082 4.471 4.550 0.005 0.000 0.283 166 Y C 2.858 178.677 175.900 -0.135 0.000 1.109 166 Y CA 0.783 58.815 58.100 -0.113 0.000 1.246 166 Y CB -0.193 38.227 38.460 -0.067 0.000 1.068 166 Y HN 0.170 nan 8.280 nan 0.000 0.552 167 S N 0.424 116.119 115.700 -0.009 0.000 2.436 167 S HA -0.037 4.436 4.470 0.004 0.000 0.228 167 S C 1.138 175.643 174.600 -0.159 0.000 1.014 167 S CA 0.228 58.371 58.200 -0.095 0.000 0.950 167 S CB -0.232 62.896 63.200 -0.121 0.000 0.784 167 S HN 0.251 nan 8.310 nan 0.000 0.504 168 R N 2.110 122.502 120.500 -0.179 0.000 4.138 168 R HA 0.419 4.762 4.340 0.004 0.000 0.206 168 R C -0.277 175.828 176.300 -0.325 0.000 1.667 168 R CA 0.085 56.061 56.100 -0.208 0.000 1.481 168 R CB -0.175 29.983 30.300 -0.236 0.000 1.388 168 R HN 0.454 nan 8.270 nan 0.000 0.776 169 R N 0.127 120.446 120.500 -0.302 0.000 2.747 169 R HA 0.375 4.717 4.340 0.004 0.000 0.272 169 R C -0.788 175.460 176.300 -0.086 0.000 1.032 169 R CA -1.075 54.741 56.100 -0.473 0.000 0.896 169 R CB 1.145 31.068 30.300 -0.628 0.000 1.253 169 R HN 0.099 nan 8.270 nan 0.000 0.461 170 L N 2.704 123.996 121.223 0.115 0.000 2.369 170 L HA 0.249 4.591 4.340 0.004 0.000 0.279 170 L C 0.159 177.116 176.870 0.144 0.000 1.108 170 L CA 0.077 55.019 54.840 0.171 0.000 0.852 170 L CB 0.346 42.537 42.059 0.219 0.000 1.169 170 L HN 0.346 nan 8.230 nan 0.000 0.452 171 Q N 2.465 122.368 119.800 0.173 0.000 2.633 171 Q HA 0.656 4.998 4.340 0.004 0.000 0.292 171 Q C -1.236 174.869 176.000 0.175 0.000 1.089 171 Q CA -0.794 55.130 55.803 0.200 0.000 0.811 171 Q CB 3.264 32.157 28.738 0.257 0.000 1.472 171 Q HN 0.306 nan 8.270 nan 0.000 0.464 172 V N 1.401 121.392 119.914 0.128 0.000 2.623 172 V HA 0.104 4.226 4.120 0.004 0.000 0.304 172 V C 1.015 177.143 176.094 0.057 0.000 1.054 172 V CA -0.287 62.017 62.300 0.006 0.000 0.882 172 V CB 1.783 33.602 31.823 -0.006 0.000 1.002 172 V HN 0.781 nan 8.190 nan 0.000 0.424 173 Q N 2.426 122.188 119.800 -0.063 0.000 2.156 173 Q HA -0.289 4.053 4.340 0.004 0.000 0.211 173 Q C 1.560 177.600 176.000 0.067 0.000 0.995 173 Q CA 2.816 58.647 55.803 0.047 0.000 0.877 173 Q CB 0.311 29.030 28.738 -0.031 0.000 0.920 173 Q HN 0.916 nan 8.270 nan 0.000 0.416 174 E N -0.174 120.043 120.200 0.029 0.000 2.110 174 E HA -0.184 4.168 4.350 0.004 0.000 0.193 174 E C 1.866 178.477 176.600 0.018 0.000 0.988 174 E CA 1.152 57.566 56.400 0.024 0.000 0.804 174 E CB -0.243 29.466 29.700 0.015 0.000 0.745 174 E HN 0.264 nan 8.360 nan 0.000 0.458 175 R N 0.485 121.000 120.500 0.024 0.000 2.066 175 R HA -0.104 4.238 4.340 0.004 0.000 0.232 175 R C 2.221 178.511 176.300 -0.016 0.000 1.131 175 R CA 0.973 57.077 56.100 0.007 0.000 0.955 175 R CB -0.343 29.974 30.300 0.029 0.000 0.851 175 R HN 0.237 nan 8.270 nan 0.000 0.432 176 L N 1.076 122.321 121.223 0.037 0.000 2.043 176 L HA -0.180 4.162 4.340 0.004 0.000 0.212 176 L C 1.922 178.775 176.870 -0.027 0.000 1.075 176 L CA 2.201 57.060 54.840 0.031 0.000 0.752 176 L CB -0.864 41.270 42.059 0.126 0.000 0.891 176 L HN 0.187 nan 8.230 nan 0.000 0.432 177 T N -0.594 113.961 114.554 0.001 0.000 2.708 177 T HA -0.205 4.147 4.350 0.004 0.000 0.266 177 T C 1.916 176.581 174.700 -0.059 0.000 1.037 177 T CA 1.846 63.940 62.100 -0.011 0.000 1.146 177 T CB -0.189 68.691 68.868 0.021 0.000 0.865 177 T HN 0.339 nan 8.240 nan 0.000 0.435 178 K N 0.793 121.152 120.400 -0.068 0.000 2.097 178 K HA -0.061 4.261 4.320 0.004 0.000 0.205 178 K C 2.679 179.173 176.600 -0.177 0.000 1.050 178 K CA 1.106 57.337 56.287 -0.094 0.000 0.938 178 K CB -0.096 32.363 32.500 -0.069 0.000 0.718 178 K HN 0.429 nan 8.250 nan 0.000 0.442 179 Q N 0.443 120.077 119.800 -0.276 0.000 2.079 179 Q HA -0.105 4.237 4.340 0.004 0.000 0.200 179 Q C 2.123 177.770 176.000 -0.588 0.000 0.974 179 Q CA 1.208 56.674 55.803 -0.563 0.000 0.840 179 Q CB -0.081 28.093 28.738 -0.940 0.000 0.898 179 Q HN 0.330 nan 8.270 nan 0.000 0.430 180 I N 0.645 120.992 120.570 -0.372 0.000 2.226 180 I HA -0.275 3.897 4.170 0.004 0.000 0.245 180 I C 2.422 178.456 176.117 -0.139 0.000 1.100 180 I CA 0.916 62.110 61.300 -0.178 0.000 1.374 180 I CB -0.404 37.557 38.000 -0.064 0.000 1.057 180 I HN 0.173 nan 8.210 nan 0.000 0.413 181 A N 0.476 123.212 122.820 -0.140 0.000 1.877 181 A HA -0.148 4.174 4.320 0.004 0.000 0.216 181 A C 2.413 179.917 177.584 -0.133 0.000 1.186 181 A CA 1.721 53.680 52.037 -0.131 0.000 0.620 181 A CB -0.972 17.959 19.000 -0.115 0.000 0.822 181 A HN 0.229 nan 8.150 nan 0.000 0.443 182 V N -0.099 119.732 119.914 -0.138 0.000 2.407 182 V HA -0.231 3.891 4.120 0.004 0.000 0.248 182 V C 3.027 179.064 176.094 -0.095 0.000 1.055 182 V CA 1.840 64.072 62.300 -0.113 0.000 1.049 182 V CB -1.207 30.547 31.823 -0.115 0.000 0.662 182 V HN 0.622 nan 8.190 nan 0.000 0.455 183 A N 0.057 122.814 122.820 -0.104 0.000 1.902 183 A HA -0.168 4.154 4.320 0.004 0.000 0.217 183 A C 2.175 179.729 177.584 -0.050 0.000 1.181 183 A CA 1.891 53.914 52.037 -0.023 0.000 0.623 183 A CB -0.511 18.541 19.000 0.086 0.000 0.818 183 A HN 0.505 nan 8.150 nan 0.000 0.443 184 I N -0.298 120.217 120.570 -0.091 0.000 2.226 184 I HA -0.214 3.958 4.170 0.004 0.000 0.245 184 I C 2.500 178.522 176.117 -0.158 0.000 1.100 184 I CA 1.710 62.920 61.300 -0.149 0.000 1.374 184 I CB -0.711 37.176 38.000 -0.189 0.000 1.057 184 I HN 0.269 nan 8.210 nan 0.000 0.413 185 T N 0.204 114.682 114.554 -0.127 0.000 2.746 185 T HA -0.177 4.175 4.350 0.004 0.000 0.267 185 T C 1.708 176.362 174.700 -0.076 0.000 1.039 185 T CA 1.340 63.378 62.100 -0.102 0.000 1.142 185 T CB -0.260 68.558 68.868 -0.082 0.000 0.866 185 T HN 0.438 nan 8.240 nan 0.000 0.444 186 E N 1.048 121.211 120.200 -0.062 0.000 2.152 186 E HA 0.069 4.421 4.350 0.004 0.000 0.192 186 E C 2.311 178.884 176.600 -0.046 0.000 0.983 186 E CA 0.767 57.141 56.400 -0.042 0.000 0.818 186 E CB -0.106 29.579 29.700 -0.025 0.000 0.758 186 E HN 0.475 nan 8.360 nan 0.000 0.467 187 A N 0.271 123.054 122.820 -0.062 0.000 2.208 187 A HA 0.076 4.398 4.320 0.004 0.000 0.209 187 A C 1.728 179.262 177.584 -0.083 0.000 1.161 187 A CA 0.535 52.533 52.037 -0.066 0.000 0.782 187 A CB 0.122 19.081 19.000 -0.069 0.000 0.816 187 A HN 0.134 nan 8.150 nan 0.000 0.477 188 L N -3.230 117.934 121.223 -0.099 0.000 3.128 188 L HA 0.171 4.513 4.340 0.004 0.000 0.277 188 L C 0.134 176.975 176.870 -0.050 0.000 1.171 188 L CA -0.221 54.563 54.840 -0.093 0.000 1.008 188 L CB 0.299 42.248 42.059 -0.184 0.000 1.442 188 L HN 0.189 nan 8.230 nan 0.000 0.584 189 Q N 1.198 120.971 119.800 -0.046 0.000 2.443 189 Q HA -0.150 4.192 4.340 0.004 0.000 0.337 189 Q C -2.270 173.727 176.000 -0.004 0.000 1.401 189 Q CA 0.344 56.133 55.803 -0.022 0.000 0.943 189 Q CB -1.224 27.507 28.738 -0.011 0.000 1.177 189 Q HN 0.296 nan 8.270 nan 0.000 0.394 190 P HA 0.251 nan 4.420 nan 0.000 0.281 190 P C -0.039 177.291 177.300 0.049 0.000 1.281 190 P CA 0.162 63.286 63.100 0.039 0.000 0.811 190 P CB 1.119 32.846 31.700 0.046 0.000 1.154 191 A N 0.114 122.983 122.820 0.081 0.000 2.066 191 A HA 0.393 4.715 4.320 0.004 0.000 0.218 191 A C 1.076 178.725 177.584 0.108 0.000 1.157 191 A CA 1.444 53.528 52.037 0.079 0.000 0.670 191 A CB -1.019 18.027 19.000 0.077 0.000 0.804 191 A HN 0.807 nan 8.150 nan 0.000 0.453 192 G N -2.600 106.281 108.800 0.135 0.000 2.387 192 G HA2 0.513 4.475 3.960 0.004 0.000 0.294 192 G HA3 0.513 4.475 3.960 0.004 0.000 0.294 192 G C -1.477 173.385 174.900 -0.063 0.000 1.509 192 G CA 0.197 45.392 45.100 0.158 0.000 0.806 192 G HN 1.329 nan 8.290 nan 0.000 0.546 193 V N -0.737 118.898 119.914 -0.465 0.000 3.147 193 V HA 0.988 5.110 4.120 0.004 0.000 0.299 193 V C -0.386 174.934 176.094 -1.291 0.000 1.302 193 V CA 0.445 62.167 62.300 -0.963 0.000 1.015 193 V CB 2.034 33.617 31.823 -0.400 0.000 1.086 193 V HN 2.177 nan 8.190 nan 0.000 0.437 194 G N 3.074 110.954 108.800 -1.533 0.000 2.638 194 G HA2 0.692 4.654 3.960 0.004 0.000 0.302 194 G HA3 0.692 4.654 3.960 0.004 0.000 0.302 194 G C -1.784 172.899 174.900 -0.362 0.000 1.365 194 G CA -0.584 44.017 45.100 -0.831 0.000 0.987 194 G HN 1.174 nan 8.290 nan 0.000 0.495 195 V N 1.427 121.338 119.914 -0.006 0.000 2.638 195 V HA 0.633 4.755 4.120 0.004 0.000 0.306 195 V C -0.545 175.683 176.094 0.224 0.000 1.052 195 V CA -0.736 61.638 62.300 0.123 0.000 0.885 195 V CB 1.805 33.638 31.823 0.018 0.000 0.999 195 V HN 0.616 nan 8.190 nan 0.000 0.424 196 V N 5.981 126.064 119.914 0.281 0.000 2.588 196 V HA 0.590 4.712 4.120 0.004 0.000 0.304 196 V C -0.539 175.636 176.094 0.135 0.000 1.042 196 V CA -0.378 62.056 62.300 0.224 0.000 0.877 196 V CB 2.052 34.026 31.823 0.253 0.000 0.996 196 V HN 0.718 nan 8.190 nan 0.000 0.425 197 I N 4.578 125.201 120.570 0.089 0.000 2.498 197 I HA 0.537 4.709 4.170 0.004 0.000 0.290 197 I C -0.462 175.689 176.117 0.057 0.000 1.032 197 I CA -0.536 60.783 61.300 0.031 0.000 1.073 197 I CB 2.274 40.298 38.000 0.039 0.000 1.251 197 I HN 0.764 nan 8.210 nan 0.000 0.426 198 E N 5.833 126.052 120.200 0.031 0.000 2.210 198 E HA 0.873 5.225 4.350 0.004 0.000 0.266 198 E C -1.356 175.266 176.600 0.037 0.000 0.883 198 E CA -0.966 55.468 56.400 0.056 0.000 0.761 198 E CB 2.692 32.438 29.700 0.077 0.000 1.156 198 E HN 0.624 nan 8.360 nan 0.000 0.412 199 A N 2.274 125.134 122.820 0.067 0.000 2.606 199 A HA 0.667 4.990 4.320 0.004 0.000 0.293 199 A C -0.910 176.717 177.584 0.072 0.000 1.082 199 A CA -0.825 51.246 52.037 0.056 0.000 0.685 199 A CB 2.166 21.236 19.000 0.117 0.000 1.284 199 A HN 0.495 nan 8.150 nan 0.000 0.408 200 T N 1.853 116.432 114.554 0.041 0.000 2.797 200 T HA 0.478 4.830 4.350 0.004 0.000 0.279 200 T C -0.773 173.952 174.700 0.041 0.000 0.991 200 T CA -0.150 61.998 62.100 0.079 0.000 0.979 200 T CB 0.336 69.239 68.868 0.059 0.000 0.943 200 T HN 0.512 nan 8.240 nan 0.000 0.444 201 H N 4.088 123.205 119.070 0.078 0.000 2.640 201 H HA 0.183 4.742 4.556 0.004 0.000 0.297 201 H C 0.753 176.122 175.328 0.067 0.000 1.073 201 H CA -0.582 55.523 56.048 0.095 0.000 1.305 201 H CB 1.332 31.099 29.762 0.008 0.000 1.404 201 H HN 0.477 nan 8.280 nan 0.000 0.459 202 M N 2.773 122.460 119.600 0.145 0.000 2.149 202 M HA -0.182 4.300 4.480 0.004 0.000 0.261 202 M C 2.504 178.846 176.300 0.070 0.000 1.064 202 M CA 1.329 56.682 55.300 0.090 0.000 1.102 202 M CB -0.381 32.261 32.600 0.070 0.000 1.369 202 M HN 0.767 nan 8.290 nan 0.000 0.408 203 C N -1.721 117.629 119.300 0.083 0.000 2.437 203 C HA -0.022 4.440 4.460 0.004 0.000 0.283 203 C C 2.365 177.298 174.990 -0.095 0.000 1.424 203 C CA 0.485 59.481 59.018 -0.037 0.000 1.782 203 C CB -1.194 26.491 27.740 -0.092 0.000 1.833 203 C HN 0.586 nan 8.230 nan 0.000 0.532 204 M N 0.785 120.381 119.600 -0.006 0.000 2.556 204 M HA 0.242 4.724 4.480 0.004 0.000 0.264 204 M C 2.142 178.442 176.300 0.001 0.000 1.163 204 M CA 1.106 56.393 55.300 -0.022 0.000 1.186 204 M CB -0.565 32.035 32.600 0.001 0.000 1.321 204 M HN 0.167 nan 8.290 nan 0.000 0.485 205 V N 0.609 120.542 119.914 0.031 0.000 2.287 205 V HA -0.238 3.884 4.120 0.004 0.000 0.248 205 V C 1.766 177.870 176.094 0.016 0.000 1.053 205 V CA 1.558 63.875 62.300 0.029 0.000 1.027 205 V CB -0.623 31.226 31.823 0.043 0.000 0.646 205 V HN 0.454 nan 8.190 nan 0.000 0.447 206 M N 0.172 119.780 119.600 0.013 0.000 3.168 206 M HA 0.155 4.637 4.480 0.004 0.000 0.202 206 M C 0.419 176.718 176.300 -0.002 0.000 1.310 206 M CA 0.827 56.133 55.300 0.009 0.000 1.302 206 M CB -0.338 32.271 32.600 0.015 0.000 1.484 206 M HN 0.218 nan 8.290 nan 0.000 0.434 207 R N -0.324 120.173 120.500 -0.005 0.000 2.490 207 R HA 0.353 4.695 4.340 0.004 0.000 0.410 207 R C -0.242 176.054 176.300 -0.006 0.000 0.876 207 R CA -0.408 55.686 56.100 -0.011 0.000 1.061 207 R CB 1.097 31.380 30.300 -0.028 0.000 1.553 207 R HN 0.523 nan 8.270 nan 0.000 0.593 212 M N 3.467 123.084 119.600 0.028 0.000 2.255 212 M HA -0.143 4.339 4.480 0.004 0.000 0.259 212 M C 1.141 177.461 176.300 0.032 0.000 1.071 212 M CA 2.208 57.527 55.300 0.032 0.000 1.074 212 M CB -0.621 31.995 32.600 0.026 0.000 1.384 212 M HN 0.395 nan 8.290 nan 0.000 0.415 213 N N -2.114 116.602 118.700 0.027 0.000 2.415 213 N HA -0.003 4.739 4.740 0.004 0.000 0.176 213 N C 0.594 176.122 175.510 0.029 0.000 1.042 213 N CA 0.337 53.402 53.050 0.025 0.000 0.902 213 N CB -0.262 38.236 38.487 0.019 0.000 0.986 213 N HN 0.264 nan 8.380 nan 0.000 0.447 214 S N 0.647 116.366 115.700 0.031 0.000 2.533 214 S HA 0.115 4.587 4.470 0.004 0.000 0.282 214 S C -0.532 174.100 174.600 0.052 0.000 1.304 214 S CA -0.252 57.968 58.200 0.034 0.000 1.063 214 S CB 0.340 63.557 63.200 0.028 0.000 0.881 214 S HN 0.206 nan 8.310 nan 0.000 0.493 215 K N 2.812 123.242 120.400 0.050 0.000 2.375 215 K HA 0.427 4.749 4.320 0.004 0.000 0.249 215 K C -0.979 175.662 176.600 0.068 0.000 0.942 215 K CA -0.770 55.558 56.287 0.068 0.000 0.806 215 K CB 2.098 34.630 32.500 0.055 0.000 1.227 215 K HN 0.473 nan 8.250 nan 0.000 0.430 216 T N 1.548 116.162 114.554 0.100 0.000 2.771 216 T HA 0.360 4.712 4.350 0.004 0.000 0.281 216 T C -0.674 174.072 174.700 0.076 0.000 0.982 216 T CA -0.608 61.540 62.100 0.081 0.000 0.978 216 T CB 1.043 69.976 68.868 0.109 0.000 0.930 216 T HN 0.149 nan 8.240 nan 0.000 0.447 217 V N 4.393 124.341 119.914 0.056 0.000 2.409 217 V HA 0.654 4.776 4.120 0.004 0.000 0.291 217 V C 0.369 176.496 176.094 0.056 0.000 1.020 217 V CA -0.853 61.483 62.300 0.060 0.000 0.848 217 V CB 1.613 33.467 31.823 0.052 0.000 0.990 217 V HN 1.103 nan 8.190 nan 0.000 0.430 218 T N 0.956 115.549 114.554 0.066 0.000 2.924 218 T HA 0.895 5.247 4.350 0.004 0.000 0.291 218 T C -0.347 174.400 174.700 0.078 0.000 1.045 218 T CA -0.645 61.491 62.100 0.061 0.000 1.015 218 T CB 2.041 70.941 68.868 0.053 0.000 1.103 218 T HN 0.922 nan 8.240 nan 0.000 0.496 219 S N 0.014 115.760 115.700 0.075 0.000 2.550 219 S HA 0.736 5.208 4.470 0.004 0.000 0.270 219 S C -1.243 173.403 174.600 0.076 0.000 1.145 219 S CA -0.824 57.436 58.200 0.101 0.000 0.852 219 S CB 1.835 65.115 63.200 0.133 0.000 1.119 219 S HN 0.876 nan 8.310 nan 0.000 0.465 220 T N 3.542 118.140 114.554 0.073 0.000 2.937 220 T HA 0.537 4.890 4.350 0.004 0.000 0.297 220 T C -1.086 173.634 174.700 0.032 0.000 0.991 220 T CA -0.585 61.535 62.100 0.034 0.000 0.990 220 T CB 1.118 69.981 68.868 -0.008 0.000 0.991 220 T HN 0.651 nan 8.240 nan 0.000 0.440 221 M N 4.836 124.468 119.600 0.054 0.000 2.125 221 M HA 0.504 4.986 4.480 0.004 0.000 0.321 221 M C -0.967 175.365 176.300 0.054 0.000 0.983 221 M CA -0.448 54.901 55.300 0.081 0.000 0.934 221 M CB 1.083 33.790 32.600 0.177 0.000 1.542 221 M HN 0.420 nan 8.290 nan 0.000 0.424 222 L N 1.192 122.418 121.223 0.004 0.000 2.330 222 L HA 0.935 5.277 4.340 0.004 0.000 0.271 222 L C 1.136 178.043 176.870 0.061 0.000 1.013 222 L CA -0.579 54.266 54.840 0.008 0.000 0.816 222 L CB 1.702 43.732 42.059 -0.047 0.000 1.287 222 L HN 0.918 nan 8.230 nan 0.000 0.435 223 G N 0.835 109.670 108.800 0.058 0.000 2.574 223 G HA2 -0.317 3.645 3.960 0.004 0.000 0.286 223 G HA3 -0.317 3.645 3.960 0.004 0.000 0.286 223 G C 0.869 175.838 174.900 0.116 0.000 1.212 223 G CA 0.686 45.834 45.100 0.079 0.000 0.979 223 G HN 0.998 nan 8.290 nan 0.000 0.557 224 V N -2.327 117.670 119.914 0.138 0.000 2.720 224 V HA 0.045 4.167 4.120 0.004 0.000 0.256 224 V C 2.471 178.624 176.094 0.099 0.000 1.082 224 V CA 2.863 65.220 62.300 0.095 0.000 1.101 224 V CB -0.924 30.931 31.823 0.053 0.000 0.693 224 V HN 0.620 nan 8.190 nan 0.000 0.479 225 F N 0.693 120.631 119.950 -0.021 0.000 2.293 225 F HA 0.023 4.553 4.527 0.004 0.000 0.300 225 F C 2.758 178.563 175.800 0.009 0.000 1.086 225 F CA 1.956 59.944 58.000 -0.019 0.000 1.375 225 F CB -0.099 38.860 39.000 -0.069 0.000 1.045 225 F HN 0.103 nan 8.300 nan 0.000 0.516 226 R N 0.302 120.911 120.500 0.182 0.000 2.075 226 R HA -0.052 4.290 4.340 0.004 0.000 0.220 226 R C 1.821 178.161 176.300 0.066 0.000 1.118 226 R CA 1.071 57.236 56.100 0.109 0.000 0.986 226 R CB -0.028 30.321 30.300 0.081 0.000 0.884 226 R HN 0.047 nan 8.270 nan 0.000 0.439 227 E N 0.651 120.883 120.200 0.053 0.000 2.230 227 E HA -0.057 4.295 4.350 0.004 0.000 0.192 227 E C -0.328 176.280 176.600 0.012 0.000 0.987 227 E CA 0.535 56.953 56.400 0.029 0.000 0.841 227 E CB -0.024 29.691 29.700 0.025 0.000 0.783 227 E HN 0.254 nan 8.360 nan 0.000 0.481 228 D N 1.294 121.693 120.400 -0.001 0.000 2.427 228 D HA 0.089 4.731 4.640 0.004 0.000 0.226 228 D C -1.636 174.641 176.300 -0.038 0.000 1.076 228 D CA -2.512 51.472 54.000 -0.027 0.000 0.849 228 D CB 1.527 42.297 40.800 -0.051 0.000 1.052 228 D HN -0.208 nan 8.370 nan 0.000 0.515 229 P HA -0.188 nan 4.420 nan 0.000 0.218 229 P C 0.901 178.179 177.300 -0.035 0.000 1.148 229 P CA 0.897 63.986 63.100 -0.017 0.000 0.822 229 P CB 0.461 32.157 31.700 -0.008 0.000 0.784 230 K N -0.433 119.938 120.400 -0.048 0.000 2.097 230 K HA -0.033 4.289 4.320 0.004 0.000 0.205 230 K C 2.172 178.716 176.600 -0.094 0.000 1.050 230 K CA 1.380 57.633 56.287 -0.058 0.000 0.938 230 K CB -1.320 31.149 32.500 -0.052 0.000 0.718 230 K HN 0.178 nan 8.250 nan 0.000 0.442 231 T N 1.359 115.822 114.554 -0.151 0.000 2.777 231 T HA -0.118 4.234 4.350 0.004 0.000 0.266 231 T C 1.986 176.500 174.700 -0.309 0.000 1.040 231 T CA 1.083 63.006 62.100 -0.295 0.000 1.141 231 T CB -0.066 68.538 68.868 -0.441 0.000 0.868 231 T HN 0.278 nan 8.240 nan 0.000 0.444 232 R N 0.958 121.350 120.500 -0.180 0.000 2.080 232 R HA -0.134 4.208 4.340 0.004 0.000 0.236 232 R C 2.324 178.658 176.300 0.057 0.000 1.137 232 R CA 1.801 57.902 56.100 0.002 0.000 0.943 232 R CB -0.151 30.180 30.300 0.052 0.000 0.846 232 R HN 0.464 nan 8.270 nan 0.000 0.431 233 E N 0.036 120.237 120.200 0.001 0.000 2.058 233 E HA -0.263 4.089 4.350 0.004 0.000 0.194 233 E C 1.940 178.533 176.600 -0.011 0.000 0.997 233 E CA 1.802 58.198 56.400 -0.006 0.000 0.801 233 E CB -0.081 29.608 29.700 -0.019 0.000 0.746 233 E HN 0.445 nan 8.360 nan 0.000 0.450 234 E N 0.023 120.211 120.200 -0.019 0.000 2.085 234 E HA -0.237 4.115 4.350 0.004 0.000 0.194 234 E C 1.897 178.525 176.600 0.047 0.000 0.994 234 E CA 1.062 57.456 56.400 -0.010 0.000 0.801 234 E CB -0.172 29.507 29.700 -0.034 0.000 0.743 234 E HN 0.227 nan 8.360 nan 0.000 0.453 235 F N 1.444 121.341 119.950 -0.088 0.000 2.102 235 F HA -0.141 4.388 4.527 0.003 0.000 0.298 235 F C 1.829 177.641 175.800 0.021 0.000 1.105 235 F CA 1.440 59.443 58.000 0.005 0.000 1.239 235 F CB -0.427 38.633 39.000 0.100 0.000 0.991 235 F HN 0.023 nan 8.300 nan 0.000 0.474 236 L N -0.671 120.425 121.223 -0.212 0.000 2.201 236 L HA -0.187 4.155 4.340 0.004 0.000 0.212 236 L C 2.288 179.022 176.870 -0.227 0.000 1.105 236 L CA 1.510 56.157 54.840 -0.321 0.000 0.775 236 L CB -1.079 40.896 42.059 -0.141 0.000 0.913 236 L HN 0.171 nan 8.230 nan 0.000 0.440 237 T N -0.121 114.354 114.554 -0.132 0.000 2.812 237 T HA -0.072 4.280 4.350 0.004 0.000 0.264 237 T C 1.733 176.369 174.700 -0.106 0.000 1.042 237 T CA 0.798 62.840 62.100 -0.097 0.000 1.140 237 T CB 0.011 68.846 68.868 -0.055 0.000 0.870 237 T HN 0.021 nan 8.240 nan 0.000 0.445 238 L N 1.390 122.557 121.223 -0.093 0.000 2.465 238 L HA 0.195 4.537 4.340 0.004 0.000 0.224 238 L C 1.996 178.792 176.870 -0.122 0.000 1.145 238 L CA 1.079 55.879 54.840 -0.067 0.000 0.834 238 L CB -0.848 41.216 42.059 0.009 0.000 0.944 238 L HN 0.477 nan 8.230 nan 0.000 0.451 239 I N -4.804 115.615 120.570 -0.252 0.000 3.616 239 I HA 0.137 4.309 4.170 0.004 0.000 0.296 239 I C 1.220 177.123 176.117 -0.357 0.000 1.226 239 I CA -0.022 61.066 61.300 -0.353 0.000 1.394 239 I CB -0.057 37.583 38.000 -0.599 0.000 1.171 239 I HN -0.170 nan 8.210 nan 0.000 0.442 240 R N 3.611 123.937 120.500 -0.290 0.000 4.164 240 R HA 0.269 4.611 4.340 0.004 0.000 0.195 240 R C -0.139 176.080 176.300 -0.136 0.000 1.712 240 R CA 0.129 56.103 56.100 -0.209 0.000 1.457 240 R CB -0.599 29.601 30.300 -0.167 0.000 1.387 240 R HN 0.628 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.625 115.700 -0.125 0.000 2.498 241 S HA 0.000 4.472 4.470 0.004 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 241 S CB 0.000 63.161 63.200 -0.066 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517