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 1ibv_1_F DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.980 175.800 0.299 0.000 0.967 83 F CA 0.000 58.123 58.000 0.204 0.000 1.383 83 F CB 0.000 39.060 39.000 0.101 0.000 1.145 84 T N 0.421 115.195 114.554 0.365 0.000 3.011 84 T HA 0.721 5.070 4.350 -0.000 0.000 0.303 84 T C -0.404 174.421 174.700 0.209 0.000 0.997 84 T CA 0.243 62.539 62.100 0.327 0.000 1.007 84 T CB 1.083 70.084 68.868 0.223 0.000 1.017 84 T HN 1.061 nan 8.240 nan 0.000 0.443 85 G N 2.028 110.943 108.800 0.193 0.000 3.377 85 G HA2 0.428 4.387 3.960 -0.000 0.000 0.182 85 G HA3 0.428 4.387 3.960 -0.000 0.000 0.182 85 G C 1.411 176.379 174.900 0.114 0.000 1.166 85 G CA 0.182 45.369 45.100 0.144 0.000 0.771 85 G HN 1.214 nan 8.290 nan 0.000 0.701 86 V N -1.124 118.841 119.914 0.085 0.000 2.794 86 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 86 V C 1.855 177.988 176.094 0.065 0.000 1.103 86 V CA 2.546 64.885 62.300 0.066 0.000 1.125 86 V CB -0.813 31.037 31.823 0.045 0.000 0.702 86 V HN 0.553 nan 8.190 nan 0.000 0.494 87 Q N 0.616 120.463 119.800 0.079 0.000 2.282 87 Q HA 0.445 4.784 4.340 -0.000 0.000 0.206 87 Q C 0.960 177.018 176.000 0.097 0.000 0.878 87 Q CA 0.421 56.271 55.803 0.078 0.000 0.944 87 Q CB 0.949 29.734 28.738 0.078 0.000 1.100 87 Q HN 0.791 nan 8.270 nan 0.000 0.509 88 G N 0.101 108.969 108.800 0.113 0.000 2.658 88 G HA2 0.732 4.691 3.960 -0.000 0.000 0.292 88 G HA3 0.732 4.691 3.960 -0.000 0.000 0.292 88 G C -1.094 173.858 174.900 0.086 0.000 1.320 88 G CA -0.650 44.519 45.100 0.116 0.000 0.933 88 G HN -0.049 nan 8.290 nan 0.000 0.476 89 R N -1.069 119.466 120.500 0.058 0.000 2.808 89 R HA 0.627 4.967 4.340 -0.000 0.000 0.272 89 R C -1.472 174.837 176.300 0.015 0.000 0.995 89 R CA -0.796 55.323 56.100 0.032 0.000 0.917 89 R CB 2.755 33.041 30.300 -0.023 0.000 1.217 89 R HN 0.337 nan 8.270 nan 0.000 0.471 90 V N 3.188 123.123 119.914 0.035 0.000 2.495 90 V HA 0.385 4.504 4.120 -0.000 0.000 0.298 90 V C 0.351 176.401 176.094 -0.072 0.000 1.031 90 V CA -0.833 61.475 62.300 0.013 0.000 0.871 90 V CB 1.741 33.646 31.823 0.136 0.000 0.988 90 V HN 0.599 nan 8.190 nan 0.000 0.432 91 I N 4.647 125.120 120.570 -0.161 0.000 2.662 91 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 91 I C 1.423 177.424 176.117 -0.193 0.000 1.161 91 I CA 1.435 62.586 61.300 -0.248 0.000 1.415 91 I CB 0.061 37.849 38.000 -0.352 0.000 1.385 91 I HN 0.998 nan 8.210 nan 0.000 0.552 92 G N 4.734 113.415 108.800 -0.199 0.000 2.218 92 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.216 92 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.216 92 G C 0.280 175.070 174.900 -0.183 0.000 0.994 92 G CA 0.314 45.309 45.100 -0.175 0.000 0.637 92 G HN 0.618 nan 8.290 nan 0.000 0.505 93 Y N 0.381 120.486 120.300 -0.324 0.000 2.817 93 Y HA 0.306 4.856 4.550 -0.000 0.000 0.257 93 Y C 2.090 177.773 175.900 -0.362 0.000 1.055 93 Y CA 1.450 59.295 58.100 -0.424 0.000 1.319 93 Y CB 0.459 38.581 38.460 -0.563 0.000 1.481 93 Y HN 0.088 nan 8.280 nan 0.000 0.471 94 D N 1.039 121.349 120.400 -0.150 0.000 2.216 94 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 94 D C 0.194 176.380 176.300 -0.189 0.000 0.960 94 D CA 1.376 55.271 54.000 -0.175 0.000 0.861 94 D CB 0.627 41.391 40.800 -0.059 0.000 0.985 94 D HN 0.387 nan 8.370 nan 0.000 0.493 95 I N -3.042 117.411 120.570 -0.195 0.000 2.730 95 I HA 0.281 4.451 4.170 -0.000 0.000 0.298 95 I C -0.581 175.381 176.117 -0.259 0.000 1.089 95 I CA -1.040 60.129 61.300 -0.218 0.000 1.041 95 I CB 2.622 40.480 38.000 -0.237 0.000 1.235 95 I HN -0.329 nan 8.210 nan 0.000 0.423 96 L N 2.024 123.098 121.223 -0.249 0.000 3.634 96 L HA -0.181 4.159 4.340 -0.000 0.000 0.423 96 L C 0.750 177.510 176.870 -0.183 0.000 1.253 96 L CA 1.059 55.754 54.840 -0.242 0.000 0.885 96 L CB -1.872 39.941 42.059 -0.410 0.000 1.789 96 L HN 0.905 nan 8.230 nan 0.000 0.904 97 R N 0.100 120.492 120.500 -0.181 0.000 2.583 97 R HA 0.202 4.541 4.340 -0.000 0.000 0.274 97 R C 0.628 176.850 176.300 -0.131 0.000 0.998 97 R CA 0.769 56.751 56.100 -0.198 0.000 1.081 97 R CB 0.548 30.702 30.300 -0.243 0.000 0.940 97 R HN 0.325 nan 8.270 nan 0.000 0.413 98 S N 4.866 120.488 115.700 -0.130 0.000 2.537 98 S HA 0.262 4.731 4.470 -0.000 0.000 0.275 98 S C -1.359 173.206 174.600 -0.058 0.000 1.272 98 S CA -1.825 56.335 58.200 -0.067 0.000 1.050 98 S CB 1.347 64.515 63.200 -0.054 0.000 0.961 98 S HN 0.615 nan 8.310 nan 0.000 0.496 99 P HA -0.121 nan 4.420 nan 0.000 0.218 99 P C 0.746 178.053 177.300 0.011 0.000 1.148 99 P CA 1.104 64.199 63.100 -0.008 0.000 0.822 99 P CB 0.147 31.854 31.700 0.012 0.000 0.784 100 E N -0.274 119.943 120.200 0.028 0.000 2.273 100 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 100 E C 2.005 178.659 176.600 0.092 0.000 1.002 100 E CA 0.613 57.053 56.400 0.066 0.000 0.828 100 E CB -1.118 28.631 29.700 0.081 0.000 0.747 100 E HN 0.126 nan 8.360 nan 0.000 0.491 101 V N 1.048 120.977 119.914 0.025 0.000 2.323 101 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 101 V C 1.525 177.671 176.094 0.086 0.000 1.041 101 V CA 1.843 64.160 62.300 0.029 0.000 1.025 101 V CB -0.314 31.389 31.823 -0.201 0.000 0.656 101 V HN 0.250 nan 8.190 nan 0.000 0.451 102 D N 0.003 120.411 120.400 0.013 0.000 2.224 102 D HA -0.106 4.533 4.640 -0.000 0.000 0.205 102 D C 2.075 178.409 176.300 0.057 0.000 0.965 102 D CA 0.920 54.930 54.000 0.017 0.000 0.852 102 D CB 0.002 40.790 40.800 -0.020 0.000 0.947 102 D HN 0.447 nan 8.370 nan 0.000 0.494 103 K N 0.702 121.144 120.400 0.071 0.000 2.314 103 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 103 K C 0.910 177.583 176.600 0.122 0.000 1.045 103 K CA -0.122 56.215 56.287 0.083 0.000 0.988 103 K CB 0.434 32.976 32.500 0.069 0.000 0.783 103 K HN -0.051 nan 8.250 nan 0.000 0.484 104 A N 2.495 125.414 122.820 0.164 0.000 2.567 104 A HA 0.014 4.334 4.320 -0.000 0.000 0.240 104 A C -0.470 177.281 177.584 0.277 0.000 1.053 104 A CA 0.304 52.474 52.037 0.223 0.000 0.755 104 A CB -0.000 19.175 19.000 0.293 0.000 0.978 104 A HN 0.090 nan 8.150 nan 0.000 0.507 105 K N 3.107 123.649 120.400 0.237 0.000 2.156 105 K HA 0.599 4.919 4.320 -0.000 0.000 0.254 105 K C -2.871 173.748 176.600 0.031 0.000 0.950 105 K CA -1.802 54.584 56.287 0.166 0.000 0.849 105 K CB 0.405 32.950 32.500 0.075 0.000 1.100 105 K HN 0.357 nan 8.250 nan 0.000 0.434 106 P HA 0.075 nan 4.420 nan 0.000 0.269 106 P C 0.004 177.108 177.300 -0.327 0.000 1.209 106 P CA -0.163 62.511 63.100 -0.711 0.000 0.776 106 P CB 0.537 31.853 31.700 -0.641 0.000 0.876 107 L N 1.521 122.550 121.223 -0.324 0.000 2.202 107 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 107 L C 0.590 177.576 176.870 0.193 0.000 1.083 107 L CA 0.852 55.688 54.840 -0.006 0.000 0.790 107 L CB -0.245 41.889 42.059 0.125 0.000 0.942 107 L HN 0.505 nan 8.230 nan 0.000 0.452 108 F N -2.789 117.033 119.950 -0.213 0.000 3.410 108 F HA 0.473 4.999 4.527 -0.000 0.000 0.328 108 F C -0.979 174.715 175.800 -0.176 0.000 1.099 108 F CA -1.169 56.736 58.000 -0.158 0.000 0.841 108 F CB 0.778 39.713 39.000 -0.108 0.000 1.527 108 F HN -0.231 nan 8.300 nan 0.000 0.478 109 T N -1.444 113.111 114.554 0.001 0.000 2.903 109 T HA 0.679 5.029 4.350 -0.000 0.000 0.299 109 T C -1.569 173.155 174.700 0.040 0.000 1.093 109 T CA -0.474 61.549 62.100 -0.129 0.000 1.002 109 T CB 2.299 71.119 68.868 -0.080 0.000 1.127 109 T HN 0.997 nan 8.240 nan 0.000 0.488 110 E N 0.931 121.115 120.200 -0.026 0.000 2.199 110 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 110 E C -0.684 175.938 176.600 0.038 0.000 0.899 110 E CA -0.452 55.981 56.400 0.056 0.000 0.772 110 E CB 1.706 31.439 29.700 0.056 0.000 1.155 110 E HN 0.749 nan 8.360 nan 0.000 0.408 111 T N 3.879 118.465 114.554 0.052 0.000 2.884 111 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 111 T C -0.126 174.609 174.700 0.058 0.000 0.998 111 T CA -0.306 61.816 62.100 0.036 0.000 1.124 111 T CB 0.654 69.543 68.868 0.035 0.000 0.931 111 T HN 0.406 nan 8.240 nan 0.000 0.531 112 Q N 1.243 121.057 119.800 0.023 0.000 2.240 112 Q HA 0.258 4.598 4.340 -0.000 0.000 0.260 112 Q C 1.350 177.354 176.000 0.007 0.000 1.018 112 Q CA -1.068 54.762 55.803 0.045 0.000 0.898 112 Q CB 1.182 29.905 28.738 -0.026 0.000 1.301 112 Q HN 0.908 nan 8.270 nan 0.000 0.469 113 W N 1.435 122.769 121.300 0.056 0.000 2.331 113 W HA -0.182 4.478 4.660 -0.000 0.000 0.291 113 W C 0.298 176.832 176.519 0.024 0.000 1.214 113 W CA 1.791 59.169 57.345 0.056 0.000 1.228 113 W CB -0.431 29.091 29.460 0.103 0.000 1.135 113 W HN 0.693 nan 8.180 nan 0.000 0.537 114 D N -0.669 119.113 120.400 -1.031 0.000 2.328 114 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 114 D C 1.867 177.912 176.300 -0.424 0.000 1.066 114 D CA 0.651 54.071 54.000 -0.968 0.000 0.861 114 D CB -0.629 39.358 40.800 -1.355 0.000 0.912 114 D HN 0.326 nan 8.370 nan 0.000 0.521 115 G N 0.336 108.981 108.800 -0.258 0.000 2.205 115 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.261 115 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.261 115 G C 0.447 175.271 174.900 -0.126 0.000 0.980 115 G CA 0.503 45.519 45.100 -0.140 0.000 0.632 115 G HN 0.826 nan 8.290 nan 0.000 0.533 116 S N 0.139 115.737 115.700 -0.170 0.000 2.592 116 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 116 S C -0.139 174.419 174.600 -0.071 0.000 1.326 116 S CA -0.478 57.653 58.200 -0.116 0.000 1.024 116 S CB 1.955 65.076 63.200 -0.133 0.000 0.921 116 S HN 0.234 nan 8.310 nan 0.000 0.527 117 E N 1.313 121.485 120.200 -0.047 0.000 2.115 117 E HA 0.272 4.622 4.350 -0.000 0.000 0.282 117 E C -0.872 175.707 176.600 -0.035 0.000 0.987 117 E CA -0.615 55.765 56.400 -0.033 0.000 0.797 117 E CB 1.401 31.082 29.700 -0.033 0.000 1.086 117 E HN 0.614 nan 8.360 nan 0.000 0.397 118 L N 6.701 127.907 121.223 -0.028 0.000 2.295 118 L HA 0.261 4.600 4.340 -0.000 0.000 0.288 118 L C -2.321 174.464 176.870 -0.141 0.000 1.079 118 L CA -1.763 53.060 54.840 -0.029 0.000 0.830 118 L CB 0.459 42.538 42.059 0.034 0.000 1.200 118 L HN 0.148 nan 8.230 nan 0.000 0.438 119 P HA 0.069 nan 4.420 nan 0.000 0.267 119 P C -0.869 176.106 177.300 -0.541 0.000 1.205 119 P CA -0.016 62.855 63.100 -0.381 0.000 0.765 119 P CB 0.760 32.274 31.700 -0.309 0.000 0.828 120 I N 4.668 124.751 120.570 -0.812 0.000 2.354 120 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 120 I C 0.345 175.959 176.117 -0.838 0.000 0.989 120 I CA -0.779 60.034 61.300 -0.811 0.000 1.188 120 I CB 0.227 37.509 38.000 -1.197 0.000 1.342 120 I HN 0.353 nan 8.210 nan 0.000 0.457 121 Y N 2.443 122.358 120.300 -0.643 0.000 2.659 121 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 121 Y C 0.236 175.983 175.900 -0.254 0.000 1.064 121 Y CA -1.025 56.725 58.100 -0.584 0.000 1.141 121 Y CB 0.953 38.647 38.460 -1.277 0.000 1.316 121 Y HN 0.437 nan 8.280 nan 0.000 0.509 122 D N 0.274 120.755 120.400 0.134 0.000 2.280 122 D HA 0.365 5.005 4.640 -0.000 0.000 0.243 122 D C 0.136 176.648 176.300 0.352 0.000 1.129 122 D CA -0.183 53.943 54.000 0.209 0.000 0.848 122 D CB 1.447 42.367 40.800 0.201 0.000 1.107 122 D HN 0.652 nan 8.370 nan 0.000 0.471 123 A N 4.307 127.302 122.820 0.292 0.000 2.250 123 A HA -0.017 4.303 4.320 -0.000 0.000 0.208 123 A C 1.845 179.533 177.584 0.174 0.000 1.254 123 A CA 0.318 52.529 52.037 0.291 0.000 0.858 123 A CB -0.393 18.693 19.000 0.145 0.000 0.820 123 A HN 0.550 nan 8.150 nan 0.000 0.484 124 K N 0.938 121.464 120.400 0.210 0.000 2.057 124 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 124 K C -1.051 175.641 176.600 0.152 0.000 1.049 124 K CA 1.884 58.286 56.287 0.192 0.000 0.931 124 K CB -0.952 31.683 32.500 0.223 0.000 0.714 124 K HN 0.336 nan 8.250 nan 0.000 0.440 125 P HA -0.149 nan 4.420 nan 0.000 0.215 125 P C 0.876 178.171 177.300 -0.008 0.000 1.153 125 P CA 1.041 64.184 63.100 0.071 0.000 0.853 125 P CB 0.075 31.812 31.700 0.061 0.000 0.788 126 L N -0.905 120.284 121.223 -0.056 0.000 2.141 126 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 126 L C 2.458 179.274 176.870 -0.090 0.000 1.094 126 L CA 1.751 56.525 54.840 -0.111 0.000 0.763 126 L CB -1.624 40.343 42.059 -0.154 0.000 0.908 126 L HN 0.015 nan 8.230 nan 0.000 0.437 127 Q N -0.685 119.072 119.800 -0.073 0.000 2.046 127 Q HA -0.190 4.149 4.340 -0.000 0.000 0.200 127 Q C 1.777 177.774 176.000 -0.005 0.000 0.975 127 Q CA 1.500 57.211 55.803 -0.154 0.000 0.836 127 Q CB -0.141 28.379 28.738 -0.363 0.000 0.896 127 Q HN 0.462 nan 8.270 nan 0.000 0.428 128 D N 0.669 121.140 120.400 0.119 0.000 2.117 128 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 128 D C 1.829 178.179 176.300 0.083 0.000 0.987 128 D CA 1.297 55.397 54.000 0.168 0.000 0.829 128 D CB -0.309 40.582 40.800 0.152 0.000 0.961 128 D HN 0.253 nan 8.370 nan 0.000 0.460 129 A N 1.073 123.905 122.820 0.020 0.000 1.903 129 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 129 A C 2.202 179.759 177.584 -0.045 0.000 1.191 129 A CA 1.455 53.480 52.037 -0.020 0.000 0.638 129 A CB -0.936 18.013 19.000 -0.086 0.000 0.823 129 A HN 0.261 nan 8.150 nan 0.000 0.451 130 L N -0.020 121.135 121.223 -0.113 0.000 2.079 130 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 130 L C 2.408 179.216 176.870 -0.104 0.000 1.081 130 L CA 1.989 56.691 54.840 -0.229 0.000 0.752 130 L CB -0.451 41.420 42.059 -0.313 0.000 0.896 130 L HN 0.187 nan 8.230 nan 0.000 0.433 131 V N -0.418 119.511 119.914 0.025 0.000 2.407 131 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 131 V C 2.559 178.740 176.094 0.146 0.000 1.055 131 V CA 1.701 64.068 62.300 0.112 0.000 1.049 131 V CB -0.768 31.141 31.823 0.143 0.000 0.662 131 V HN 0.458 nan 8.190 nan 0.000 0.455 132 E N -0.720 119.575 120.200 0.159 0.000 2.153 132 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 132 E C 2.013 178.854 176.600 0.401 0.000 0.988 132 E CA 1.527 58.081 56.400 0.255 0.000 0.811 132 E CB -0.212 29.652 29.700 0.273 0.000 0.746 132 E HN 0.765 nan 8.360 nan 0.000 0.466 133 Y N 0.036 120.436 120.300 0.166 0.000 2.201 133 Y HA -0.012 4.537 4.550 -0.000 0.000 0.292 133 Y C 2.101 178.287 175.900 0.476 0.000 1.119 133 Y CA 1.167 59.417 58.100 0.251 0.000 1.127 133 Y CB -0.462 37.957 38.460 -0.069 0.000 1.019 133 Y HN -0.074 nan 8.280 nan 0.000 0.514 134 F N 0.203 120.267 119.950 0.189 0.000 2.259 134 F HA 0.108 4.634 4.527 -0.000 0.000 0.298 134 F C 1.585 177.414 175.800 0.049 0.000 1.088 134 F CA 0.377 58.446 58.000 0.116 0.000 1.358 134 F CB -0.460 38.634 39.000 0.157 0.000 1.040 134 F HN 0.284 nan 8.300 nan 0.000 0.505 135 G N 0.669 109.601 108.800 0.220 0.000 2.760 135 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.246 135 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.246 135 G C -0.389 174.546 174.900 0.058 0.000 1.359 135 G CA -0.477 44.656 45.100 0.054 0.000 0.861 135 G HN 0.381 nan 8.290 nan 0.000 0.541 136 T N -2.909 111.634 114.554 -0.018 0.000 2.938 136 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 136 T C 1.102 175.744 174.700 -0.097 0.000 1.028 136 T CA 0.549 62.632 62.100 -0.028 0.000 1.005 136 T CB 2.070 70.924 68.868 -0.024 0.000 1.157 136 T HN 0.734 nan 8.240 nan 0.000 0.550 137 E N -0.118 120.025 120.200 -0.095 0.000 2.118 137 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 137 E C 1.709 178.231 176.600 -0.130 0.000 0.992 137 E CA 1.580 57.898 56.400 -0.136 0.000 0.804 137 E CB 0.008 29.649 29.700 -0.098 0.000 0.741 137 E HN 0.668 nan 8.360 nan 0.000 0.458 138 Q N -0.135 119.609 119.800 -0.093 0.000 2.396 138 Q HA 0.024 4.364 4.340 -0.000 0.000 0.209 138 Q C -0.220 175.729 176.000 -0.084 0.000 0.906 138 Q CA 0.462 56.217 55.803 -0.081 0.000 0.927 138 Q CB 0.673 29.376 28.738 -0.058 0.000 1.069 138 Q HN -0.033 nan 8.270 nan 0.000 0.523 139 D N 0.333 120.677 120.400 -0.093 0.000 2.607 139 D HA 0.145 4.785 4.640 -0.000 0.000 0.318 139 D C -0.936 175.285 176.300 -0.131 0.000 1.212 139 D CA -0.258 53.680 54.000 -0.104 0.000 0.861 139 D CB 0.169 40.916 40.800 -0.089 0.000 1.064 139 D HN 0.035 nan 8.370 nan 0.000 0.500 140 R N 1.216 121.631 120.500 -0.142 0.000 2.491 140 R HA 0.403 4.743 4.340 -0.000 0.000 0.283 140 R C 1.011 177.244 176.300 -0.111 0.000 1.072 140 R CA 0.174 56.191 56.100 -0.138 0.000 1.048 140 R CB 1.659 31.822 30.300 -0.228 0.000 0.983 140 R HN 0.222 nan 8.270 nan 0.000 0.450 141 R N 0.617 121.065 120.500 -0.086 0.000 2.400 141 R HA 0.249 4.589 4.340 -0.000 0.000 0.112 141 R C 0.229 176.309 176.300 -0.367 0.000 1.488 141 R CA -0.723 55.172 56.100 -0.341 0.000 1.275 141 R CB 0.199 30.249 30.300 -0.416 0.000 1.084 141 R HN 0.538 nan 8.270 nan 0.000 0.426 142 H N 1.950 121.002 119.070 -0.031 0.000 2.595 142 H HA 0.108 4.664 4.556 -0.000 0.000 0.264 142 H C -0.684 174.543 175.328 -0.169 0.000 1.503 142 H CA -0.265 55.677 56.048 -0.177 0.000 1.142 142 H CB -0.853 28.625 29.762 -0.474 0.000 1.554 142 H HN 0.306 nan 8.280 nan 0.000 0.501 143 Y N -0.323 119.845 120.300 -0.220 0.000 2.330 143 Y HA 0.435 4.985 4.550 -0.000 0.000 0.341 143 Y C -2.378 173.260 175.900 -0.436 0.000 1.278 143 Y CA -3.282 54.508 58.100 -0.517 0.000 1.453 143 Y CB -0.639 37.634 38.460 -0.313 0.000 1.342 143 Y HN -0.034 nan 8.280 nan 0.000 0.590 144 P HA 0.185 nan 4.420 nan 0.000 0.267 144 P C -0.826 176.314 177.300 -0.266 0.000 1.200 144 P CA 0.112 63.028 63.100 -0.307 0.000 0.772 144 P CB 0.464 32.040 31.700 -0.207 0.000 0.855 145 A N 4.629 127.328 122.820 -0.201 0.000 2.498 145 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 145 A C -2.003 175.551 177.584 -0.049 0.000 1.068 145 A CA -0.896 51.047 52.037 -0.156 0.000 0.766 145 A CB -1.195 17.757 19.000 -0.081 0.000 1.003 145 A HN 0.412 nan 8.150 nan 0.000 0.497 146 P HA 0.260 nan 4.420 nan 0.000 0.260 146 P C 0.942 178.252 177.300 0.016 0.000 1.207 146 P CA 1.876 64.999 63.100 0.039 0.000 0.780 146 P CB 0.431 32.166 31.700 0.057 0.000 0.789 147 G N 2.286 111.082 108.800 -0.008 0.000 2.175 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 147 G C 0.450 175.346 174.900 -0.007 0.000 0.982 147 G CA 0.169 45.256 45.100 -0.021 0.000 0.641 147 G HN 0.699 nan 8.290 nan 0.000 0.527 148 S N -0.465 115.240 115.700 0.008 0.000 2.589 148 S HA 0.637 5.107 4.470 -0.000 0.000 0.265 148 S C -0.142 174.471 174.600 0.021 0.000 1.342 148 S CA -0.197 58.056 58.200 0.088 0.000 1.005 148 S CB 0.938 64.168 63.200 0.049 0.000 0.909 148 S HN 0.496 nan 8.310 nan 0.000 0.555 149 F N 0.969 120.927 119.950 0.014 0.000 2.361 149 F HA 0.495 5.022 4.527 -0.000 0.000 0.364 149 F C -0.141 175.679 175.800 0.033 0.000 1.117 149 F CA -1.139 56.873 58.000 0.020 0.000 1.071 149 F CB 1.139 40.149 39.000 0.016 0.000 1.188 149 F HN 0.354 nan 8.300 nan 0.000 0.464 150 I N 5.004 125.635 120.570 0.101 0.000 2.382 150 I HA 0.244 4.413 4.170 -0.000 0.000 0.286 150 I C -0.270 175.919 176.117 0.121 0.000 1.002 150 I CA -0.817 60.553 61.300 0.117 0.000 1.135 150 I CB 1.330 39.379 38.000 0.082 0.000 1.288 150 I HN 0.171 nan 8.210 nan 0.000 0.448 151 V N 6.949 126.952 119.914 0.148 0.000 2.583 151 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 151 V C -0.301 175.906 176.094 0.189 0.000 1.051 151 V CA 0.227 62.597 62.300 0.118 0.000 1.010 151 V CB 1.125 32.978 31.823 0.050 0.000 0.988 151 V HN 0.938 nan 8.190 nan 0.000 0.478 152 C N 5.394 124.776 119.300 0.136 0.000 2.698 152 C HA 0.725 5.185 4.460 -0.000 0.000 0.309 152 C C 0.514 175.562 174.990 0.096 0.000 1.186 152 C CA -0.968 58.147 59.018 0.161 0.000 1.474 152 C CB 1.106 28.884 27.740 0.063 0.000 2.020 152 C HN 1.042 nan 8.230 nan 0.000 0.474 153 A N 4.314 127.207 122.820 0.121 0.000 2.671 153 A HA 0.456 4.776 4.320 -0.000 0.000 0.306 153 A C 0.295 177.821 177.584 -0.097 0.000 1.473 153 A CA 0.011 52.053 52.037 0.009 0.000 1.155 153 A CB -0.395 18.594 19.000 -0.018 0.000 1.123 153 A HN 0.917 nan 8.150 nan 0.000 0.545 154 N N 1.604 120.270 118.700 -0.057 0.000 2.312 154 N HA 0.716 5.456 4.740 -0.000 0.000 0.296 154 N C -0.980 174.495 175.510 -0.060 0.000 1.193 154 N CA -0.671 52.336 53.050 -0.072 0.000 0.773 154 N CB 1.978 40.435 38.487 -0.049 0.000 1.435 154 N HN 0.328 nan 8.380 nan 0.000 0.484 155 K N -1.120 119.239 120.400 -0.069 0.000 2.533 155 K HA 0.756 5.076 4.320 -0.000 0.000 0.284 155 K C -1.241 175.317 176.600 -0.069 0.000 1.025 155 K CA -0.712 55.537 56.287 -0.063 0.000 0.900 155 K CB 2.416 34.874 32.500 -0.070 0.000 1.519 155 K HN 0.889 nan 8.250 nan 0.000 0.432 156 G N -0.310 108.445 108.800 -0.075 0.000 2.451 156 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 156 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 156 G C -2.132 172.713 174.900 -0.093 0.000 1.427 156 G CA -0.408 44.644 45.100 -0.081 0.000 0.792 156 G HN 0.457 nan 8.290 nan 0.000 0.498 157 V N -0.733 119.123 119.914 -0.096 0.000 2.932 157 V HA 0.859 4.978 4.120 -0.000 0.000 0.307 157 V C -0.834 175.226 176.094 -0.056 0.000 1.147 157 V CA -0.295 61.949 62.300 -0.094 0.000 0.951 157 V CB 2.282 34.008 31.823 -0.162 0.000 1.031 157 V HN 1.048 nan 8.190 nan 0.000 0.426 158 T N 4.978 119.510 114.554 -0.036 0.000 2.863 158 T HA 0.913 5.263 4.350 -0.000 0.000 0.285 158 T C -0.602 174.094 174.700 -0.006 0.000 1.009 158 T CA 0.162 62.254 62.100 -0.015 0.000 0.989 158 T CB 1.495 70.356 68.868 -0.013 0.000 1.004 158 T HN 1.380 nan 8.240 nan 0.000 0.455 159 A N 2.447 125.272 122.820 0.008 0.000 2.574 159 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 159 A C -1.042 176.548 177.584 0.009 0.000 1.062 159 A CA -0.791 51.254 52.037 0.012 0.000 0.686 159 A CB 1.618 20.639 19.000 0.034 0.000 1.285 159 A HN 0.761 nan 8.150 nan 0.000 0.403 160 E N 0.892 121.086 120.200 -0.010 0.000 2.221 160 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 160 E C -0.786 175.783 176.600 -0.051 0.000 0.933 160 E CA -0.787 55.601 56.400 -0.020 0.000 0.809 160 E CB 1.379 31.064 29.700 -0.024 0.000 1.190 160 E HN 0.568 nan 8.360 nan 0.000 0.406 161 R N 4.460 124.929 120.500 -0.051 0.000 2.473 161 R HA 0.369 4.709 4.340 -0.000 0.000 0.303 161 R C -2.665 173.592 176.300 -0.072 0.000 1.002 161 R CA -1.996 54.043 56.100 -0.103 0.000 0.884 161 R CB 1.549 31.807 30.300 -0.070 0.000 1.173 161 R HN 0.416 nan 8.270 nan 0.000 0.464 162 P HA -0.003 nan 4.420 nan 0.000 0.274 162 P C -0.824 176.459 177.300 -0.030 0.000 1.264 162 P CA -0.072 62.996 63.100 -0.053 0.000 0.795 162 P CB 0.551 32.215 31.700 -0.061 0.000 1.064 163 K N 1.541 121.933 120.400 -0.014 0.000 2.155 163 K HA 0.091 4.411 4.320 -0.000 0.000 0.240 163 K C -0.144 176.460 176.600 0.007 0.000 1.193 163 K CA 0.261 56.549 56.287 0.002 0.000 1.104 163 K CB -1.279 31.223 32.500 0.003 0.000 1.558 163 K HN 0.366 nan 8.250 nan 0.000 0.313 164 N N 0.663 119.372 118.700 0.016 0.000 2.732 164 N HA -0.256 4.484 4.740 -0.000 0.000 0.250 164 N C -0.310 175.211 175.510 0.018 0.000 1.097 164 N CA 1.174 54.245 53.050 0.035 0.000 0.812 164 N CB -0.981 37.532 38.487 0.044 0.000 1.148 164 N HN 0.653 nan 8.380 nan 0.000 0.572 165 D N -1.114 119.281 120.400 -0.008 0.000 2.423 165 D HA 0.377 5.017 4.640 -0.000 0.000 0.238 165 D C 1.194 177.486 176.300 -0.013 0.000 1.142 165 D CA 0.623 54.616 54.000 -0.012 0.000 0.884 165 D CB 0.629 41.415 40.800 -0.024 0.000 1.199 165 D HN 0.271 nan 8.370 nan 0.000 0.438 166 A N 2.893 125.709 122.820 -0.005 0.000 1.874 166 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 166 A C 1.053 178.627 177.584 -0.015 0.000 1.189 166 A CA 0.739 52.776 52.037 -0.000 0.000 0.615 166 A CB -0.192 18.810 19.000 0.003 0.000 0.830 166 A HN 0.689 nan 8.150 nan 0.000 0.443 167 D N 0.173 120.561 120.400 -0.020 0.000 2.383 167 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 167 D C 0.598 176.874 176.300 -0.041 0.000 1.263 167 D CA 0.137 54.122 54.000 -0.026 0.000 0.936 167 D CB 0.106 40.895 40.800 -0.020 0.000 1.053 167 D HN 0.272 nan 8.370 nan 0.000 0.507 168 M N 2.441 122.007 119.600 -0.056 0.000 2.568 168 M HA 0.040 4.519 4.480 -0.000 0.000 0.226 168 M C 0.239 176.501 176.300 -0.064 0.000 1.148 168 M CA -0.146 55.103 55.300 -0.083 0.000 1.007 168 M CB -0.274 32.245 32.600 -0.134 0.000 1.651 168 M HN 0.193 nan 8.290 nan 0.000 0.488 169 K N -0.723 119.651 120.400 -0.043 0.000 0.920 169 K HA -0.205 4.114 4.320 -0.000 0.000 0.792 169 K C -1.654 174.928 176.600 -0.031 0.000 1.965 169 K CA 0.842 57.109 56.287 -0.032 0.000 1.409 169 K CB -1.637 30.845 32.500 -0.030 0.000 2.594 169 K HN 0.070 nan 8.250 nan 0.000 0.329 170 P HA -0.119 nan 4.420 nan 0.000 0.202 170 P C 0.952 178.243 177.300 -0.015 0.000 1.171 170 P CA 2.049 65.139 63.100 -0.015 0.000 0.925 170 P CB -0.155 31.540 31.700 -0.009 0.000 0.760 171 G N -0.061 108.733 108.800 -0.011 0.000 3.332 171 G HA2 0.037 3.997 3.960 -0.000 0.000 0.242 171 G HA3 0.037 3.997 3.960 -0.000 0.000 0.242 171 G C 0.563 175.456 174.900 -0.012 0.000 1.276 171 G CA -0.145 44.952 45.100 -0.005 0.000 0.988 171 G HN 0.399 nan 8.290 nan 0.000 0.517 172 Q N -1.050 118.730 119.800 -0.032 0.000 2.166 172 Q HA 0.708 5.048 4.340 -0.000 0.000 0.226 172 Q C 0.294 176.253 176.000 -0.069 0.000 0.989 172 Q CA -0.348 55.424 55.803 -0.053 0.000 0.966 172 Q CB 1.901 30.591 28.738 -0.080 0.000 1.173 172 Q HN 0.269 nan 8.270 nan 0.000 0.509 173 G N -1.259 107.478 108.800 -0.106 0.000 2.489 173 G HA2 0.239 4.199 3.960 -0.000 0.000 0.305 173 G HA3 0.239 4.199 3.960 -0.000 0.000 0.305 173 G C -1.297 173.493 174.900 -0.183 0.000 1.311 173 G CA -0.473 44.555 45.100 -0.119 0.000 0.813 173 G HN 0.574 nan 8.290 nan 0.000 0.480 174 Y N 0.039 120.382 120.300 0.071 0.000 2.396 174 Y HA 0.429 4.979 4.550 -0.000 0.000 0.292 174 Y C 1.852 177.865 175.900 0.189 0.000 1.128 174 Y CA 1.047 59.207 58.100 0.100 0.000 1.194 174 Y CB 0.500 38.998 38.460 0.063 0.000 1.124 174 Y HN 0.714 nan 8.280 nan 0.000 0.543 175 G N -0.655 108.418 108.800 0.454 0.000 2.569 175 G HA2 0.543 4.503 3.960 -0.000 0.000 0.300 175 G HA3 0.543 4.503 3.960 -0.000 0.000 0.300 175 G C -1.933 173.220 174.900 0.422 0.000 1.269 175 G CA -0.538 44.831 45.100 0.447 0.000 0.959 175 G HN -0.140 nan 8.290 nan 0.000 0.478 176 V N 1.783 121.919 119.914 0.369 0.000 2.709 176 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 176 V C -1.377 174.934 176.094 0.361 0.000 1.062 176 V CA -0.734 61.735 62.300 0.282 0.000 0.901 176 V CB 1.633 33.542 31.823 0.144 0.000 1.003 176 V HN 0.867 nan 8.190 nan 0.000 0.425 177 W N 4.470 125.891 121.300 0.202 0.000 2.975 177 W HA 0.884 5.544 4.660 -0.000 0.000 0.342 177 W C -1.100 175.526 176.519 0.179 0.000 1.168 177 W CA -0.632 56.839 57.345 0.209 0.000 1.141 177 W CB 1.263 30.819 29.460 0.160 0.000 1.445 177 W HN 0.708 nan 8.180 nan 0.000 0.560 178 S N 0.782 116.718 115.700 0.394 0.000 2.564 178 S HA 0.895 5.364 4.470 -0.000 0.000 0.274 178 S C -1.201 173.631 174.600 0.387 0.000 1.124 178 S CA -0.690 57.610 58.200 0.168 0.000 0.869 178 S CB 1.851 65.080 63.200 0.048 0.000 1.105 178 S HN 1.312 nan 8.310 nan 0.000 0.472 179 A N 1.202 124.140 122.820 0.198 0.000 2.539 179 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 179 A C -1.394 176.119 177.584 -0.118 0.000 1.073 179 A CA -0.789 51.235 52.037 -0.023 0.000 0.700 179 A CB 1.382 20.345 19.000 -0.061 0.000 1.296 179 A HN 1.228 nan 8.150 nan 0.000 0.405 180 I N 0.557 120.997 120.570 -0.216 0.000 2.619 180 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 180 I C -0.585 175.450 176.117 -0.137 0.000 1.100 180 I CA -0.603 60.607 61.300 -0.149 0.000 1.043 180 I CB 1.915 39.825 38.000 -0.150 0.000 1.239 180 I HN 0.965 nan 8.210 nan 0.000 0.420 181 A N 7.347 130.127 122.820 -0.066 0.000 2.359 181 A HA 0.710 5.030 4.320 -0.000 0.000 0.303 181 A C -1.559 175.957 177.584 -0.114 0.000 1.066 181 A CA -0.428 51.553 52.037 -0.092 0.000 0.730 181 A CB 1.356 20.273 19.000 -0.139 0.000 1.211 181 A HN 0.592 nan 8.150 nan 0.000 0.439 182 I N 2.029 122.465 120.570 -0.223 0.000 2.354 182 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 182 I C -0.424 175.274 176.117 -0.698 0.000 0.989 182 I CA 0.028 60.947 61.300 -0.634 0.000 1.188 182 I CB 1.787 39.315 38.000 -0.787 0.000 1.342 182 I HN 0.407 nan 8.210 nan 0.000 0.457 183 S N 7.550 122.732 115.700 -0.865 0.000 2.530 183 S HA 0.551 5.020 4.470 -0.000 0.000 0.322 183 S C -0.756 173.458 174.600 -0.643 0.000 1.085 183 S CA -0.347 57.403 58.200 -0.749 0.000 1.096 183 S CB 0.358 62.884 63.200 -1.124 0.000 0.988 183 S HN 0.346 nan 8.310 nan 0.000 0.466 184 F N 2.308 122.205 119.950 -0.088 0.000 2.410 184 F HA 0.537 5.064 4.527 -0.000 0.000 0.348 184 F C 0.964 176.925 175.800 0.269 0.000 1.106 184 F CA -0.768 57.240 58.000 0.013 0.000 1.163 184 F CB 0.534 39.462 39.000 -0.120 0.000 1.129 184 F HN 0.623 nan 8.300 nan 0.000 0.516 185 A N 4.105 127.194 122.820 0.450 0.000 2.407 185 A HA 0.226 4.546 4.320 -0.000 0.000 0.248 185 A C 1.304 179.018 177.584 0.218 0.000 1.082 185 A CA -0.433 51.797 52.037 0.322 0.000 0.785 185 A CB 0.393 19.527 19.000 0.223 0.000 1.020 185 A HN 0.959 nan 8.150 nan 0.000 0.489 186 K N -0.009 120.470 120.400 0.131 0.000 2.097 186 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 186 K C -0.241 176.409 176.600 0.083 0.000 1.050 186 K CA 1.424 57.772 56.287 0.101 0.000 0.938 186 K CB 0.155 32.687 32.500 0.054 0.000 0.718 186 K HN 0.743 nan 8.250 nan 0.000 0.442 187 D N -0.147 120.296 120.400 0.072 0.000 2.432 187 D HA 0.159 4.799 4.640 -0.000 0.000 0.265 187 D C -2.328 174.015 176.300 0.072 0.000 1.160 187 D CA -2.472 51.565 54.000 0.062 0.000 0.911 187 D CB 1.369 42.197 40.800 0.046 0.000 1.052 187 D HN -0.187 nan 8.370 nan 0.000 0.508 188 P HA -0.071 nan 4.420 nan 0.000 0.231 188 P C 1.115 178.455 177.300 0.068 0.000 1.158 188 P CA 1.007 64.164 63.100 0.094 0.000 0.763 188 P CB 0.201 31.961 31.700 0.101 0.000 0.805 189 T N -5.093 109.492 114.554 0.051 0.000 3.057 189 T HA 0.165 4.515 4.350 -0.000 0.000 0.254 189 T C 1.559 176.278 174.700 0.032 0.000 1.094 189 T CA 0.562 62.684 62.100 0.038 0.000 1.088 189 T CB -0.074 68.812 68.868 0.029 0.000 0.934 189 T HN 0.065 nan 8.240 nan 0.000 0.497 190 K N 0.350 120.771 120.400 0.035 0.000 2.325 190 K HA 0.201 4.521 4.320 -0.000 0.000 0.203 190 K C -0.305 176.309 176.600 0.023 0.000 1.128 190 K CA 0.213 56.516 56.287 0.025 0.000 0.931 190 K CB 0.553 33.070 32.500 0.028 0.000 1.125 190 K HN 0.309 nan 8.250 nan 0.000 0.487 191 D N 0.715 121.137 120.400 0.038 0.000 2.198 191 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 191 D C -0.800 175.554 176.300 0.090 0.000 1.010 191 D CA -0.092 53.933 54.000 0.041 0.000 0.880 191 D CB 2.119 42.930 40.800 0.018 0.000 1.209 191 D HN -0.132 nan 8.370 nan 0.000 0.451 192 S N 0.414 116.183 115.700 0.114 0.000 2.610 192 S HA 0.340 4.810 4.470 -0.000 0.000 0.273 192 S C 0.099 174.887 174.600 0.314 0.000 1.274 192 S CA -0.507 57.803 58.200 0.184 0.000 1.023 192 S CB 0.676 63.967 63.200 0.152 0.000 0.962 192 S HN 0.304 nan 8.310 nan 0.000 0.523 193 S N 3.163 119.004 115.700 0.236 0.000 2.585 193 S HA 0.387 4.856 4.470 -0.000 0.000 0.273 193 S C -0.132 174.488 174.600 0.033 0.000 1.339 193 S CA -0.396 57.871 58.200 0.112 0.000 1.028 193 S CB 0.585 63.731 63.200 -0.090 0.000 0.906 193 S HN 0.776 nan 8.310 nan 0.000 0.528 194 M N 2.398 121.831 119.600 -0.279 0.000 2.530 194 M HA 0.585 5.065 4.480 -0.000 0.000 0.307 194 M C -2.070 173.812 176.300 -0.697 0.000 1.161 194 M CA -0.579 54.424 55.300 -0.495 0.000 0.903 194 M CB 1.065 33.439 32.600 -0.376 0.000 1.711 194 M HN 0.510 nan 8.290 nan 0.000 0.451 195 F N 2.970 122.608 119.950 -0.521 0.000 2.458 195 F HA 0.662 5.189 4.527 -0.000 0.000 0.336 195 F C -0.612 174.961 175.800 -0.378 0.000 1.114 195 F CA -0.603 57.165 58.000 -0.387 0.000 0.987 195 F CB 2.034 40.871 39.000 -0.273 0.000 1.130 195 F HN 0.204 nan 8.300 nan 0.000 0.458 196 V N 3.637 123.509 119.914 -0.071 0.000 2.531 196 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 196 V C -0.639 175.420 176.094 -0.058 0.000 1.034 196 V CA -0.852 61.391 62.300 -0.095 0.000 0.865 196 V CB 1.868 33.622 31.823 -0.115 0.000 0.995 196 V HN 0.697 nan 8.190 nan 0.000 0.424 197 E N 2.766 122.934 120.200 -0.054 0.000 2.244 197 E HA 0.686 5.036 4.350 -0.000 0.000 0.266 197 E C -1.451 175.134 176.600 -0.025 0.000 0.914 197 E CA -0.801 55.566 56.400 -0.056 0.000 0.794 197 E CB 2.798 32.446 29.700 -0.086 0.000 1.210 197 E HN 0.624 nan 8.360 nan 0.000 0.414 198 D N -0.118 120.280 120.400 -0.004 0.000 2.596 198 D HA 0.718 5.358 4.640 -0.000 0.000 0.234 198 D C -1.869 174.345 176.300 -0.142 0.000 1.181 198 D CA -0.498 53.514 54.000 0.020 0.000 0.856 198 D CB 2.125 43.052 40.800 0.212 0.000 1.498 198 D HN 0.523 nan 8.370 nan 0.000 0.446 199 A N 0.253 122.819 122.820 -0.423 0.000 2.605 199 A HA 0.840 5.160 4.320 -0.000 0.000 0.294 199 A C -0.629 176.307 177.584 -1.080 0.000 1.062 199 A CA 0.018 51.520 52.037 -0.893 0.000 0.682 199 A CB 1.600 20.340 19.000 -0.434 0.000 1.278 199 A HN 0.794 nan 8.150 nan 0.000 0.410 200 G N -0.881 106.957 108.800 -1.603 0.000 2.550 200 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 200 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 200 G C -1.613 173.064 174.900 -0.372 0.000 1.402 200 G CA -0.083 44.606 45.100 -0.684 0.000 0.784 200 G HN 1.351 nan 8.290 nan 0.000 0.482 201 V N 0.277 120.290 119.914 0.165 0.000 2.612 201 V HA 0.589 4.709 4.120 -0.000 0.000 0.301 201 V C -0.581 175.872 176.094 0.598 0.000 1.046 201 V CA -0.650 61.834 62.300 0.305 0.000 0.946 201 V CB 2.030 33.957 31.823 0.173 0.000 1.003 201 V HN 0.699 nan 8.190 nan 0.000 0.459 202 W N 3.132 124.614 121.300 0.302 0.000 2.376 202 W HA 0.385 5.045 4.660 -0.000 0.000 0.312 202 W C 0.462 177.090 176.519 0.183 0.000 1.060 202 W CA -0.764 56.716 57.345 0.224 0.000 1.221 202 W CB 1.825 31.421 29.460 0.228 0.000 1.281 202 W HN 0.704 nan 8.180 nan 0.000 0.456 203 E N 2.273 122.294 120.200 -0.298 0.000 2.400 203 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 203 E C 1.188 177.634 176.600 -0.257 0.000 1.012 203 E CA 0.463 56.729 56.400 -0.225 0.000 0.875 203 E CB 0.361 29.934 29.700 -0.212 0.000 0.859 203 E HN 0.385 nan 8.360 nan 0.000 0.498 204 T N -0.453 113.550 114.554 -0.919 0.000 2.928 204 T HA 0.275 4.625 4.350 -0.000 0.000 0.284 204 T C -1.954 172.386 174.700 -0.600 0.000 1.008 204 T CA -1.929 59.761 62.100 -0.684 0.000 1.057 204 T CB 2.407 70.866 68.868 -0.682 0.000 1.018 204 T HN -0.235 nan 8.240 nan 0.000 0.493 205 P HA 0.069 nan 4.420 nan 0.000 0.249 205 P C 0.005 177.199 177.300 -0.177 0.000 1.229 205 P CA 0.024 62.730 63.100 -0.657 0.000 0.788 205 P CB 0.183 31.388 31.700 -0.825 0.000 1.072 206 N N 1.433 120.102 118.700 -0.053 0.000 2.469 206 N HA 0.007 4.747 4.740 -0.000 0.000 0.239 206 N C 1.095 176.713 175.510 0.179 0.000 1.053 206 N CA 0.019 53.103 53.050 0.057 0.000 0.937 206 N CB 0.850 39.350 38.487 0.023 0.000 1.163 206 N HN 0.098 nan 8.380 nan 0.000 0.509 207 E N 2.608 122.881 120.200 0.121 0.000 2.070 207 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 207 E C 0.845 177.418 176.600 -0.045 0.000 1.004 207 E CA 1.383 57.820 56.400 0.061 0.000 0.805 207 E CB 0.099 29.857 29.700 0.098 0.000 0.744 207 E HN 0.578 nan 8.360 nan 0.000 0.451 208 D N -0.033 120.362 120.400 -0.008 0.000 2.149 208 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 208 D C 1.902 178.168 176.300 -0.058 0.000 0.990 208 D CA 1.424 55.399 54.000 -0.041 0.000 0.839 208 D CB 0.029 40.822 40.800 -0.013 0.000 0.948 208 D HN 0.201 nan 8.370 nan 0.000 0.460 209 E N 0.500 120.714 120.200 0.023 0.000 2.150 209 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 209 E C 2.106 178.681 176.600 -0.042 0.000 0.985 209 E CA 0.401 56.852 56.400 0.085 0.000 0.814 209 E CB -0.542 29.298 29.700 0.233 0.000 0.752 209 E HN 0.257 nan 8.360 nan 0.000 0.466 210 L N 0.499 121.572 121.223 -0.251 0.000 1.994 210 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 210 L C 2.154 178.569 176.870 -0.758 0.000 1.071 210 L CA 1.840 56.092 54.840 -0.979 0.000 0.745 210 L CB -0.828 40.615 42.059 -1.026 0.000 0.892 210 L HN 0.296 nan 8.230 nan 0.000 0.431 211 L N -0.639 120.251 121.223 -0.554 0.000 2.089 211 L HA -0.289 4.050 4.340 -0.000 0.000 0.213 211 L C 2.546 179.176 176.870 -0.400 0.000 1.079 211 L CA 1.857 56.416 54.840 -0.469 0.000 0.758 211 L CB -0.983 40.899 42.059 -0.295 0.000 0.891 211 L HN 0.443 nan 8.230 nan 0.000 0.433 212 E N -0.633 119.393 120.200 -0.290 0.000 2.051 212 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 212 E C 2.119 178.569 176.600 -0.250 0.000 0.991 212 E CA 1.551 57.826 56.400 -0.209 0.000 0.799 212 E CB -0.265 29.372 29.700 -0.105 0.000 0.748 212 E HN 0.399 nan 8.360 nan 0.000 0.449 213 Y N 1.480 121.492 120.300 -0.481 0.000 2.114 213 Y HA -0.267 4.282 4.550 -0.000 0.000 0.282 213 Y C 2.043 177.541 175.900 -0.670 0.000 1.165 213 Y CA 1.188 58.963 58.100 -0.543 0.000 1.148 213 Y CB -0.470 37.497 38.460 -0.821 0.000 0.972 213 Y HN -0.022 nan 8.280 nan 0.000 0.504 214 L N 0.559 121.233 121.223 -0.916 0.000 1.990 214 L HA -0.234 4.105 4.340 -0.000 0.000 0.213 214 L C 2.531 178.797 176.870 -1.007 0.000 1.072 214 L CA 2.353 56.405 54.840 -1.315 0.000 0.755 214 L CB -1.490 39.747 42.059 -1.371 0.000 0.889 214 L HN 0.273 nan 8.230 nan 0.000 0.432 215 E N -0.545 119.289 120.200 -0.611 0.000 2.171 215 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 215 E C 2.146 178.583 176.600 -0.272 0.000 0.997 215 E CA 1.360 57.567 56.400 -0.322 0.000 0.810 215 E CB -0.559 29.009 29.700 -0.221 0.000 0.738 215 E HN 0.426 nan 8.360 nan 0.000 0.467 216 G N -0.326 108.264 108.800 -0.350 0.000 2.511 216 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 216 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 216 G C 1.484 176.214 174.900 -0.283 0.000 1.133 216 G CA 0.174 45.103 45.100 -0.284 0.000 0.792 216 G HN 0.053 nan 8.290 nan 0.000 0.539 217 R N 0.671 120.931 120.500 -0.400 0.000 2.092 217 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 217 R C 2.502 178.839 176.300 0.062 0.000 1.119 217 R CA 0.424 56.383 56.100 -0.235 0.000 0.970 217 R CB -0.701 29.415 30.300 -0.308 0.000 0.864 217 R HN 0.340 nan 8.270 nan 0.000 0.440 218 R N 0.833 121.452 120.500 0.200 0.000 2.133 218 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 218 R C 2.082 178.559 176.300 0.294 0.000 1.151 218 R CA 1.267 57.545 56.100 0.296 0.000 0.971 218 R CB -0.136 30.417 30.300 0.421 0.000 0.866 218 R HN 0.156 nan 8.270 nan 0.000 0.447 219 K N 0.222 120.699 120.400 0.127 0.000 2.026 219 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 219 K C 2.148 178.797 176.600 0.083 0.000 1.048 219 K CA 1.354 57.679 56.287 0.064 0.000 0.929 219 K CB -0.363 32.048 32.500 -0.148 0.000 0.713 219 K HN 0.155 nan 8.250 nan 0.000 0.439 220 A N 1.543 124.386 122.820 0.038 0.000 1.883 220 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 220 A C 2.316 179.943 177.584 0.071 0.000 1.186 220 A CA 1.770 53.835 52.037 0.048 0.000 0.624 220 A CB -0.468 18.550 19.000 0.030 0.000 0.822 220 A HN 0.205 nan 8.150 nan 0.000 0.444 221 M N -0.763 118.886 119.600 0.081 0.000 2.099 221 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 221 M C 2.576 178.901 176.300 0.043 0.000 1.067 221 M CA 1.412 56.747 55.300 0.059 0.000 1.124 221 M CB -0.455 32.171 32.600 0.044 0.000 1.353 221 M HN 0.485 nan 8.290 nan 0.000 0.410 222 A N 0.290 123.154 122.820 0.073 0.000 1.940 222 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 222 A C 2.062 179.690 177.584 0.075 0.000 1.176 222 A CA 2.023 54.093 52.037 0.055 0.000 0.631 222 A CB -0.549 18.521 19.000 0.116 0.000 0.814 222 A HN 0.317 nan 8.150 nan 0.000 0.446 223 K N 0.889 121.344 120.400 0.091 0.000 2.002 223 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 223 K C 2.350 178.997 176.600 0.078 0.000 1.048 223 K CA 2.189 58.528 56.287 0.085 0.000 0.930 223 K CB -0.479 32.066 32.500 0.075 0.000 0.714 223 K HN 0.574 nan 8.250 nan 0.000 0.438 224 S N 0.162 115.901 115.700 0.064 0.000 2.382 224 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 224 S C 2.106 176.741 174.600 0.059 0.000 1.027 224 S CA 1.310 59.545 58.200 0.058 0.000 0.991 224 S CB -0.707 62.520 63.200 0.045 0.000 0.823 224 S HN 0.324 nan 8.310 nan 0.000 0.469 225 I N 2.554 123.144 120.570 0.033 0.000 2.099 225 I HA -0.221 3.949 4.170 -0.000 0.000 0.239 225 I C 3.152 179.358 176.117 0.149 0.000 1.066 225 I CA 1.455 62.762 61.300 0.012 0.000 1.324 225 I CB -0.861 37.087 38.000 -0.086 0.000 1.037 225 I HN 0.441 nan 8.210 nan 0.000 0.401 226 A N -0.025 122.892 122.820 0.162 0.000 1.978 226 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 226 A C 2.210 179.926 177.584 0.220 0.000 1.170 226 A CA 1.881 54.058 52.037 0.233 0.000 0.636 226 A CB -0.637 18.469 19.000 0.177 0.000 0.810 226 A HN 0.484 nan 8.150 nan 0.000 0.448 227 E N -1.102 119.190 120.200 0.154 0.000 2.072 227 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 227 E C 2.024 178.693 176.600 0.116 0.000 0.985 227 E CA 1.274 57.747 56.400 0.121 0.000 0.801 227 E CB -0.235 29.518 29.700 0.089 0.000 0.750 227 E HN 0.676 nan 8.360 nan 0.000 0.452 228 C N -0.046 119.337 119.300 0.139 0.000 2.446 228 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 228 C C 2.672 177.774 174.990 0.186 0.000 1.275 228 C CA 0.972 60.081 59.018 0.152 0.000 1.727 228 C CB -1.188 26.651 27.740 0.166 0.000 2.010 228 C HN 0.647 nan 8.230 nan 0.000 0.486 229 G N -0.254 108.733 108.800 0.312 0.000 2.442 229 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.219 229 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.219 229 G C 1.493 176.409 174.900 0.027 0.000 1.141 229 G CA 1.330 46.594 45.100 0.273 0.000 0.763 229 G HN 0.580 nan 8.290 nan 0.000 0.554 230 Q N 1.022 120.865 119.800 0.072 0.000 2.077 230 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 230 Q C 2.011 177.802 176.000 -0.349 0.000 0.989 230 Q CA 2.165 57.923 55.803 -0.074 0.000 0.853 230 Q CB -0.487 28.293 28.738 0.070 0.000 0.907 230 Q HN 0.414 nan 8.270 nan 0.000 0.418 231 D N -0.620 119.652 120.400 -0.212 0.000 2.149 231 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 231 D C 0.903 176.954 176.300 -0.416 0.000 0.990 231 D CA 1.691 55.535 54.000 -0.260 0.000 0.839 231 D CB -0.176 40.566 40.800 -0.095 0.000 0.948 231 D HN 0.441 nan 8.370 nan 0.000 0.460 232 A N -0.527 122.072 122.820 -0.368 0.000 2.470 232 A HA 0.073 4.393 4.320 -0.000 0.000 0.251 232 A C -0.293 177.048 177.584 -0.405 0.000 1.245 232 A CA -0.223 51.609 52.037 -0.342 0.000 0.932 232 A CB -0.212 18.698 19.000 -0.151 0.000 1.037 232 A HN 0.166 nan 8.150 nan 0.000 0.522 233 H N -0.877 117.883 119.070 -0.517 0.000 2.677 233 H HA -0.206 4.350 4.556 -0.000 0.000 0.321 233 H C 0.312 175.469 175.328 -0.286 0.000 1.171 233 H CA 0.643 56.120 56.048 -0.953 0.000 1.139 233 H CB -1.952 27.221 29.762 -0.981 0.000 1.515 233 H HN 0.744 nan 8.280 nan 0.000 0.423 234 A N 1.063 123.844 122.820 -0.065 0.000 2.267 234 A HA 0.581 4.901 4.320 -0.000 0.000 0.315 234 A C 0.294 177.681 177.584 -0.328 0.000 1.297 234 A CA -0.396 51.564 52.037 -0.129 0.000 0.865 234 A CB 0.948 19.829 19.000 -0.198 0.000 1.165 234 A HN 0.228 nan 8.150 nan 0.000 0.513 235 S N 1.948 117.565 115.700 -0.138 0.000 2.499 235 S HA 0.676 5.146 4.470 -0.000 0.000 0.279 235 S C -0.571 173.782 174.600 -0.411 0.000 1.219 235 S CA -0.087 57.970 58.200 -0.239 0.000 1.062 235 S CB 0.185 63.330 63.200 -0.092 0.000 0.978 235 S HN 0.465 nan 8.310 nan 0.000 0.489 236 F N 1.360 121.378 119.950 0.113 0.000 2.497 236 F HA 0.407 4.934 4.527 -0.000 0.000 0.331 236 F C 1.555 177.404 175.800 0.081 0.000 1.060 236 F CA -1.186 56.870 58.000 0.095 0.000 0.989 236 F CB 0.965 40.003 39.000 0.064 0.000 1.245 236 F HN 0.673 nan 8.300 nan 0.000 0.486 237 E N -0.573 119.815 120.200 0.313 0.000 2.290 237 E HA 0.247 4.597 4.350 -0.000 0.000 0.197 237 E C -0.200 176.540 176.600 0.233 0.000 0.948 237 E CA 0.314 56.848 56.400 0.222 0.000 0.895 237 E CB 0.482 30.310 29.700 0.213 0.000 0.865 237 E HN 0.440 nan 8.360 nan 0.000 0.486 238 S N -0.669 115.206 115.700 0.292 0.000 2.565 238 S HA 0.615 5.085 4.470 -0.000 0.000 0.269 238 S C -0.930 173.778 174.600 0.180 0.000 1.153 238 S CA -0.749 57.608 58.200 0.262 0.000 0.835 238 S CB 1.878 65.328 63.200 0.417 0.000 1.122 238 S HN 0.068 nan 8.310 nan 0.000 0.462 239 S N 0.161 115.845 115.700 -0.026 0.000 2.540 239 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 239 S C -2.291 172.180 174.600 -0.216 0.000 1.123 239 S CA -0.585 57.556 58.200 -0.099 0.000 0.907 239 S CB 0.638 63.715 63.200 -0.204 0.000 1.081 239 S HN 0.659 nan 8.310 nan 0.000 0.476 240 W N 4.456 125.684 121.300 -0.120 0.000 2.538 240 W HA 0.661 5.321 4.660 -0.000 0.000 0.322 240 W C -0.682 175.764 176.519 -0.122 0.000 1.028 240 W CA -0.595 56.719 57.345 -0.051 0.000 1.228 240 W CB 0.817 30.255 29.460 -0.036 0.000 1.356 240 W HN 0.406 nan 8.180 nan 0.000 0.452 241 I N 3.300 123.897 120.570 0.045 0.000 2.474 241 I HA 0.852 5.022 4.170 -0.000 0.000 0.294 241 I C 0.592 176.624 176.117 -0.141 0.000 1.005 241 I CA -0.840 60.396 61.300 -0.106 0.000 1.113 241 I CB 1.806 39.717 38.000 -0.149 0.000 1.289 241 I HN 0.531 nan 8.210 nan 0.000 0.436 242 G N 4.385 112.997 108.800 -0.313 0.000 2.642 242 G HA2 0.820 4.779 3.960 -0.000 0.000 0.293 242 G HA3 0.820 4.779 3.960 -0.000 0.000 0.293 242 G C -1.547 173.046 174.900 -0.512 0.000 1.341 242 G CA -0.397 44.562 45.100 -0.235 0.000 0.916 242 G HN 0.357 nan 8.290 nan 0.000 0.474 243 F N -0.552 119.457 119.950 0.099 0.000 2.640 243 F HA 0.845 5.372 4.527 -0.000 0.000 0.324 243 F C 0.407 176.337 175.800 0.215 0.000 1.077 243 F CA -0.660 57.435 58.000 0.159 0.000 0.965 243 F CB 2.660 41.746 39.000 0.143 0.000 1.351 243 F HN 0.753 nan 8.300 nan 0.000 0.487 244 A N 1.001 124.124 122.820 0.504 0.000 2.572 244 A HA 0.869 5.189 4.320 -0.000 0.000 0.295 244 A C -2.126 175.759 177.584 0.501 0.000 1.072 244 A CA -0.674 51.606 52.037 0.405 0.000 0.691 244 A CB 1.679 20.825 19.000 0.243 0.000 1.291 244 A HN 1.110 nan 8.150 nan 0.000 0.404 245 Y N -1.850 118.588 120.300 0.229 0.000 2.741 245 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 245 Y C -0.862 175.131 175.900 0.155 0.000 1.226 245 Y CA -0.320 57.907 58.100 0.212 0.000 1.072 245 Y CB 0.823 39.405 38.460 0.203 0.000 1.331 245 Y HN 1.124 nan 8.280 nan 0.000 0.453 246 T N 2.920 117.605 114.554 0.217 0.000 2.942 246 T HA 0.604 4.954 4.350 -0.000 0.000 0.327 246 T C -1.695 173.164 174.700 0.264 0.000 1.360 246 T CA -0.825 61.337 62.100 0.104 0.000 1.055 246 T CB 0.974 69.873 68.868 0.051 0.000 1.261 246 T HN 0.747 nan 8.240 nan 0.000 0.485 247 M N 4.224 123.965 119.600 0.234 0.000 2.227 247 M HA 0.453 4.933 4.480 -0.000 0.000 0.335 247 M C -0.700 175.708 176.300 0.181 0.000 1.053 247 M CA -0.800 54.655 55.300 0.259 0.000 0.973 247 M CB 1.660 34.425 32.600 0.276 0.000 1.623 247 M HN 0.537 nan 8.290 nan 0.000 0.434 248 M N 1.787 121.494 119.600 0.177 0.000 2.250 248 M HA 0.218 4.698 4.480 -0.000 0.000 0.344 248 M C 0.122 176.494 176.300 0.120 0.000 1.150 248 M CA 0.129 55.503 55.300 0.123 0.000 1.147 248 M CB 0.296 32.952 32.600 0.093 0.000 1.498 248 M HN 0.451 nan 8.290 nan 0.000 0.461 249 E N 2.445 122.695 120.200 0.085 0.000 2.314 249 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 249 E C -2.387 174.251 176.600 0.063 0.000 1.093 249 E CA -1.570 54.875 56.400 0.076 0.000 0.908 249 E CB 0.596 30.328 29.700 0.054 0.000 1.091 249 E HN 0.294 nan 8.360 nan 0.000 0.425 250 P HA 0.060 nan 4.420 nan 0.000 0.265 250 P C -0.245 177.068 177.300 0.022 0.000 1.193 250 P CA 1.149 64.272 63.100 0.039 0.000 0.765 250 P CB 0.527 32.252 31.700 0.041 0.000 0.823 251 G N 1.183 109.987 108.800 0.007 0.000 2.221 251 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.265 251 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.265 251 G C -0.089 174.815 174.900 0.007 0.000 1.041 251 G CA -0.058 45.043 45.100 0.002 0.000 0.807 251 G HN 0.634 nan 8.290 nan 0.000 0.502 252 Q N -1.071 118.736 119.800 0.012 0.000 2.413 252 Q HA 0.782 5.122 4.340 -0.000 0.000 0.276 252 Q C -0.547 175.463 176.000 0.017 0.000 1.099 252 Q CA -1.124 54.690 55.803 0.018 0.000 0.814 252 Q CB 1.963 30.719 28.738 0.031 0.000 1.379 252 Q HN 0.459 nan 8.270 nan 0.000 0.436 253 I N 1.182 121.762 120.570 0.017 0.000 2.530 253 I HA 0.770 4.940 4.170 -0.000 0.000 0.297 253 I C -0.670 175.463 176.117 0.027 0.000 1.011 253 I CA -0.551 60.759 61.300 0.017 0.000 1.107 253 I CB 1.646 39.651 38.000 0.007 0.000 1.285 253 I HN 0.709 nan 8.210 nan 0.000 0.436 254 G N 4.523 113.344 108.800 0.036 0.000 2.481 254 G HA2 0.351 4.311 3.960 -0.000 0.000 0.315 254 G HA3 0.351 4.311 3.960 -0.000 0.000 0.315 254 G C -1.619 173.301 174.900 0.034 0.000 1.231 254 G CA -0.530 44.598 45.100 0.046 0.000 0.968 254 G HN 0.551 nan 8.290 nan 0.000 0.482 255 N N 0.098 118.816 118.700 0.030 0.000 2.504 255 N HA 0.540 5.280 4.740 -0.000 0.000 0.280 255 N C -0.841 174.681 175.510 0.020 0.000 1.052 255 N CA -0.378 52.680 53.050 0.014 0.000 0.887 255 N CB 1.967 40.456 38.487 0.005 0.000 1.323 255 N HN 0.664 nan 8.380 nan 0.000 0.509 256 A N 4.523 127.349 122.820 0.010 0.000 2.271 256 A HA 0.662 4.982 4.320 -0.000 0.000 0.317 256 A C 0.078 177.652 177.584 -0.017 0.000 1.245 256 A CA -0.693 51.356 52.037 0.020 0.000 0.857 256 A CB 0.072 19.094 19.000 0.036 0.000 1.175 256 A HN 0.672 nan 8.150 nan 0.000 0.512 257 I N -0.353 120.214 120.570 -0.005 0.000 2.740 257 I HA 0.841 5.011 4.170 -0.000 0.000 0.303 257 I C -0.374 175.723 176.117 -0.033 0.000 1.044 257 I CA -0.531 60.753 61.300 -0.028 0.000 1.064 257 I CB 2.536 40.522 38.000 -0.023 0.000 1.249 257 I HN 0.412 nan 8.210 nan 0.000 0.433 258 T N 4.748 119.265 114.554 -0.062 0.000 2.847 258 T HA 0.598 4.948 4.350 -0.000 0.000 0.291 258 T C -1.326 173.302 174.700 -0.119 0.000 0.998 258 T CA -0.479 61.568 62.100 -0.089 0.000 0.967 258 T CB 1.154 69.966 68.868 -0.093 0.000 0.954 258 T HN 0.792 nan 8.240 nan 0.000 0.441 259 V N 3.822 123.650 119.914 -0.142 0.000 2.888 259 V HA 0.944 5.064 4.120 -0.000 0.000 0.309 259 V C -1.285 174.660 176.094 -0.250 0.000 1.114 259 V CA -0.540 61.663 62.300 -0.162 0.000 0.940 259 V CB 1.842 33.616 31.823 -0.081 0.000 1.021 259 V HN 1.175 nan 8.190 nan 0.000 0.426 260 A N 8.080 130.693 122.820 -0.344 0.000 2.323 260 A HA 0.896 5.216 4.320 -0.000 0.000 0.305 260 A C -2.893 174.496 177.584 -0.325 0.000 1.275 260 A CA -1.636 50.087 52.037 -0.523 0.000 0.804 260 A CB 1.219 19.487 19.000 -1.220 0.000 1.152 260 A HN 0.726 nan 8.150 nan 0.000 0.487 261 P HA 0.349 nan 4.420 nan 0.000 0.281 261 P C -1.429 175.772 177.300 -0.165 0.000 1.249 261 P CA -0.087 63.005 63.100 -0.014 0.000 0.810 261 P CB 0.746 32.530 31.700 0.140 0.000 1.008 262 Y N 1.037 121.384 120.300 0.078 0.000 2.447 262 Y HA 0.342 4.892 4.550 -0.000 0.000 0.325 262 Y C 0.762 176.724 175.900 0.105 0.000 0.976 262 Y CA -0.514 57.639 58.100 0.088 0.000 1.280 262 Y CB 1.390 39.897 38.460 0.078 0.000 1.104 262 Y HN 0.198 nan 8.280 nan 0.000 0.486 263 V N -0.557 119.477 119.914 0.200 0.000 3.182 263 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 263 V C -0.326 175.855 176.094 0.145 0.000 1.221 263 V CA -1.133 61.279 62.300 0.186 0.000 1.060 263 V CB 1.861 33.829 31.823 0.242 0.000 1.164 263 V HN 0.540 nan 8.190 nan 0.000 0.466 264 S N 0.354 116.134 115.700 0.133 0.000 2.536 264 S HA 0.772 5.242 4.470 -0.000 0.000 0.287 264 S C -0.838 173.835 174.600 0.122 0.000 1.101 264 S CA -0.833 57.428 58.200 0.102 0.000 0.950 264 S CB 1.225 64.475 63.200 0.082 0.000 1.056 264 S HN 0.869 nan 8.310 nan 0.000 0.481 265 L N 2.989 124.275 121.223 0.105 0.000 2.305 265 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 265 L C -1.891 175.042 176.870 0.105 0.000 1.085 265 L CA -1.742 53.185 54.840 0.145 0.000 0.813 265 L CB 0.162 42.282 42.059 0.101 0.000 1.157 265 L HN 0.524 nan 8.230 nan 0.000 0.436 266 P HA 0.182 nan 4.420 nan 0.000 0.278 266 P C 0.778 178.103 177.300 0.040 0.000 1.238 266 P CA -0.601 62.534 63.100 0.059 0.000 0.794 266 P CB 1.626 33.364 31.700 0.063 0.000 0.955 267 I N 2.222 122.816 120.570 0.040 0.000 2.226 267 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 267 I C 1.525 177.665 176.117 0.039 0.000 1.100 267 I CA 1.805 63.128 61.300 0.039 0.000 1.374 267 I CB -1.591 36.429 38.000 0.034 0.000 1.057 267 I HN 0.461 nan 8.210 nan 0.000 0.413 268 D N -0.138 120.290 120.400 0.047 0.000 2.392 268 D HA -0.110 4.530 4.640 -0.000 0.000 0.228 268 D C 1.664 177.999 176.300 0.059 0.000 1.003 268 D CA 0.844 54.885 54.000 0.067 0.000 0.917 268 D CB -0.411 40.454 40.800 0.107 0.000 0.890 268 D HN 0.369 nan 8.370 nan 0.000 0.532 269 S N -0.547 115.122 115.700 -0.051 0.000 2.539 269 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 269 S C 0.522 175.283 174.600 0.269 0.000 0.987 269 S CA -0.708 57.434 58.200 -0.096 0.000 0.929 269 S CB -0.221 62.615 63.200 -0.605 0.000 0.832 269 S HN 0.233 nan 8.310 nan 0.000 0.492 270 I N 2.996 123.656 120.570 0.150 0.000 2.359 270 I HA 0.406 4.575 4.170 -0.000 0.000 0.284 270 I C -2.856 173.322 176.117 0.102 0.000 1.018 270 I CA -2.581 58.815 61.300 0.160 0.000 1.173 270 I CB 1.578 39.634 38.000 0.093 0.000 1.326 270 I HN -0.072 nan 8.210 nan 0.000 0.462 271 P HA 0.061 nan 4.420 nan 0.000 0.263 271 P C 0.873 178.193 177.300 0.033 0.000 1.195 271 P CA 0.549 63.672 63.100 0.037 0.000 0.762 271 P CB 0.616 32.335 31.700 0.031 0.000 0.799 272 G N 2.494 111.303 108.800 0.015 0.000 2.179 272 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.257 272 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.257 272 G C 0.588 175.500 174.900 0.019 0.000 1.010 272 G CA -0.111 44.997 45.100 0.013 0.000 0.736 272 G HN 0.862 nan 8.290 nan 0.000 0.513 273 G N -1.299 107.517 108.800 0.027 0.000 2.477 273 G HA2 0.745 4.705 3.960 -0.000 0.000 0.304 273 G HA3 0.745 4.705 3.960 -0.000 0.000 0.304 273 G C -0.239 174.674 174.900 0.022 0.000 1.175 273 G CA 0.548 45.664 45.100 0.028 0.000 0.907 273 G HN 1.228 nan 8.290 nan 0.000 0.509 274 S N -0.559 115.153 115.700 0.020 0.000 2.550 274 S HA 0.272 4.742 4.470 -0.000 0.000 0.270 274 S C 0.649 175.260 174.600 0.018 0.000 1.145 274 S CA -0.600 57.611 58.200 0.018 0.000 0.852 274 S CB 1.601 64.809 63.200 0.013 0.000 1.119 274 S HN 0.543 nan 8.310 nan 0.000 0.465 275 I N 3.414 123.994 120.570 0.017 0.000 2.614 275 I HA 0.094 4.264 4.170 -0.000 0.000 0.258 275 I C 1.441 177.566 176.117 0.014 0.000 1.189 275 I CA 1.391 62.702 61.300 0.017 0.000 1.462 275 I CB -0.088 37.922 38.000 0.017 0.000 1.092 275 I HN 0.726 nan 8.210 nan 0.000 0.442 276 L N -0.285 120.946 121.223 0.012 0.000 2.599 276 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 276 L C 0.615 177.491 176.870 0.010 0.000 1.141 276 L CA 0.729 55.575 54.840 0.010 0.000 0.877 276 L CB -0.728 41.336 42.059 0.009 0.000 1.009 276 L HN 0.374 nan 8.230 nan 0.000 0.447 277 T N -4.868 109.693 114.554 0.011 0.000 3.585 277 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 277 T C -2.135 172.572 174.700 0.011 0.000 1.382 277 T CA -1.481 60.625 62.100 0.010 0.000 1.584 277 T CB 0.893 69.767 68.868 0.010 0.000 0.892 277 T HN -0.169 nan 8.240 nan 0.000 0.671 278 P HA -0.195 nan 4.420 nan 0.000 0.213 278 P C 1.294 178.600 177.300 0.010 0.000 1.176 278 P CA 1.983 65.090 63.100 0.013 0.000 0.919 278 P CB -0.011 31.697 31.700 0.013 0.000 0.791 279 D N -0.640 119.764 120.400 0.008 0.000 2.144 279 D HA -0.198 4.441 4.640 -0.000 0.000 0.199 279 D C 1.886 178.187 176.300 0.002 0.000 0.984 279 D CA 1.022 55.025 54.000 0.005 0.000 0.834 279 D CB -0.755 40.048 40.800 0.004 0.000 0.955 279 D HN 0.081 nan 8.370 nan 0.000 0.465 280 K N 0.447 120.850 120.400 0.004 0.000 2.057 280 K HA -0.190 4.129 4.320 -0.000 0.000 0.207 280 K C 1.261 177.864 176.600 0.005 0.000 1.049 280 K CA 1.548 57.837 56.287 0.003 0.000 0.931 280 K CB -0.149 32.354 32.500 0.005 0.000 0.714 280 K HN 0.123 nan 8.250 nan 0.000 0.440 281 D N 0.777 121.182 120.400 0.009 0.000 2.126 281 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 281 D C 1.955 178.256 176.300 0.002 0.000 1.001 281 D CA 1.346 55.353 54.000 0.013 0.000 0.841 281 D CB -0.135 40.675 40.800 0.017 0.000 0.949 281 D HN 0.220 nan 8.370 nan 0.000 0.446 282 M N 0.725 120.322 119.600 -0.006 0.000 2.117 282 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 282 M C 2.023 178.306 176.300 -0.029 0.000 1.065 282 M CA 1.186 56.473 55.300 -0.022 0.000 1.114 282 M CB -1.144 31.446 32.600 -0.017 0.000 1.361 282 M HN 0.128 nan 8.290 nan 0.000 0.408 283 E N 0.280 120.469 120.200 -0.018 0.000 2.110 283 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 283 E C 2.141 178.729 176.600 -0.019 0.000 0.988 283 E CA 0.958 57.345 56.400 -0.021 0.000 0.804 283 E CB -0.178 29.514 29.700 -0.014 0.000 0.745 283 E HN 0.493 nan 8.360 nan 0.000 0.458 284 I N 0.779 121.346 120.570 -0.006 0.000 2.142 284 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 284 I C 2.422 178.539 176.117 0.001 0.000 1.078 284 I CA 0.893 62.198 61.300 0.009 0.000 1.343 284 I CB -0.235 37.783 38.000 0.030 0.000 1.046 284 I HN 0.173 nan 8.210 nan 0.000 0.405 285 M N 0.020 119.607 119.600 -0.021 0.000 2.213 285 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 285 M C 2.100 178.339 176.300 -0.102 0.000 1.062 285 M CA 1.639 56.894 55.300 -0.076 0.000 1.105 285 M CB -1.246 31.277 32.600 -0.130 0.000 1.385 285 M HN 0.286 nan 8.290 nan 0.000 0.417 286 E N 0.116 120.266 120.200 -0.084 0.000 2.106 286 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 286 E C 1.614 178.163 176.600 -0.085 0.000 0.984 286 E CA 0.861 57.203 56.400 -0.096 0.000 0.806 286 E CB -0.060 29.594 29.700 -0.078 0.000 0.750 286 E HN 0.527 nan 8.360 nan 0.000 0.458 287 N N 0.180 118.848 118.700 -0.053 0.000 2.416 287 N HA 0.006 4.746 4.740 -0.000 0.000 0.177 287 N C 0.340 175.836 175.510 -0.023 0.000 1.036 287 N CA 0.435 53.462 53.050 -0.039 0.000 0.901 287 N CB 0.179 38.653 38.487 -0.022 0.000 0.976 287 N HN 0.085 nan 8.380 nan 0.000 0.444 288 L N 1.663 122.882 121.223 -0.007 0.000 2.305 288 L HA 0.183 4.522 4.340 -0.000 0.000 0.281 288 L C 0.733 177.609 176.870 0.009 0.000 1.085 288 L CA -0.462 54.400 54.840 0.037 0.000 0.813 288 L CB 0.904 43.038 42.059 0.124 0.000 1.157 288 L HN 0.090 nan 8.230 nan 0.000 0.436 289 T N -0.448 114.122 114.554 0.027 0.000 2.849 289 T HA 0.158 4.508 4.350 -0.000 0.000 0.284 289 T C 0.955 175.701 174.700 0.076 0.000 1.004 289 T CA -0.797 61.307 62.100 0.007 0.000 1.021 289 T CB 1.302 70.172 68.868 0.004 0.000 1.013 289 T HN 0.551 nan 8.240 nan 0.000 0.527 290 M N 1.835 121.469 119.600 0.056 0.000 2.073 290 M HA 0.029 4.509 4.480 -0.000 0.000 0.258 290 M C -1.264 175.180 176.300 0.239 0.000 1.070 290 M CA 1.471 56.859 55.300 0.148 0.000 1.103 290 M CB -1.797 30.857 32.600 0.091 0.000 1.321 290 M HN 0.507 nan 8.290 nan 0.000 0.405 291 P HA -0.142 nan 4.420 nan 0.000 0.215 291 P C 0.996 178.372 177.300 0.127 0.000 1.153 291 P CA 1.586 64.764 63.100 0.130 0.000 0.853 291 P CB -0.184 31.564 31.700 0.079 0.000 0.788 292 E N -1.753 118.519 120.200 0.120 0.000 2.085 292 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 292 E C 1.891 178.574 176.600 0.138 0.000 0.994 292 E CA 1.048 57.507 56.400 0.099 0.000 0.801 292 E CB -0.613 29.139 29.700 0.086 0.000 0.743 292 E HN 0.289 nan 8.360 nan 0.000 0.453 293 W N 1.320 122.630 121.300 0.017 0.000 2.354 293 W HA -0.208 4.451 4.660 -0.000 0.000 0.315 293 W C 1.880 178.414 176.519 0.025 0.000 1.206 293 W CA 0.962 58.323 57.345 0.027 0.000 1.290 293 W CB -0.481 29.019 29.460 0.067 0.000 1.152 293 W HN -0.006 nan 8.180 nan 0.000 0.489 294 L N 1.121 122.436 121.223 0.155 0.000 1.997 294 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 294 L C 2.507 179.289 176.870 -0.146 0.000 1.074 294 L CA 2.600 57.436 54.840 -0.007 0.000 0.763 294 L CB -1.697 40.473 42.059 0.185 0.000 0.890 294 L HN 0.233 nan 8.230 nan 0.000 0.434 295 E N -0.840 119.324 120.200 -0.060 0.000 2.051 295 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 295 E C 2.183 178.695 176.600 -0.146 0.000 0.991 295 E CA 1.226 57.582 56.400 -0.074 0.000 0.799 295 E CB 0.037 29.724 29.700 -0.022 0.000 0.748 295 E HN 0.199 nan 8.360 nan 0.000 0.449 296 K N -0.264 120.039 120.400 -0.162 0.000 2.209 296 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 296 K C 1.794 178.202 176.600 -0.321 0.000 1.048 296 K CA 1.172 57.348 56.287 -0.185 0.000 0.940 296 K CB 0.120 32.546 32.500 -0.123 0.000 0.729 296 K HN 0.170 nan 8.250 nan 0.000 0.451 297 M N -1.514 117.751 119.600 -0.558 0.000 2.510 297 M HA 0.215 4.695 4.480 -0.000 0.000 0.256 297 M C 0.949 176.818 176.300 -0.718 0.000 1.132 297 M CA 1.078 55.872 55.300 -0.843 0.000 1.105 297 M CB -0.040 31.590 32.600 -1.616 0.000 1.375 297 M HN 0.359 nan 8.290 nan 0.000 0.477 298 G N 0.884 109.427 108.800 -0.429 0.000 2.149 298 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 298 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 298 G C -0.601 174.275 174.900 -0.040 0.000 1.018 298 G CA -0.272 44.708 45.100 -0.201 0.000 0.728 298 G HN 0.337 nan 8.290 nan 0.000 0.508 299 Y N 0.342 120.551 120.300 -0.151 0.000 2.342 299 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 299 Y C 0.886 176.757 175.900 -0.048 0.000 1.067 299 Y CA -1.831 56.203 58.100 -0.111 0.000 1.128 299 Y CB 1.325 39.688 38.460 -0.163 0.000 1.200 299 Y HN 0.234 nan 8.280 nan 0.000 0.464 300 K N 0.040 120.526 120.400 0.143 0.000 2.138 300 K HA 0.394 4.713 4.320 -0.000 0.000 0.251 300 K C 0.055 176.715 176.600 0.100 0.000 1.015 300 K CA -0.790 55.549 56.287 0.086 0.000 0.917 300 K CB 0.499 33.028 32.500 0.048 0.000 1.021 300 K HN 0.405 nan 8.250 nan 0.000 0.485 301 S N 0.975 116.727 115.700 0.087 0.000 2.439 301 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 301 S C 0.700 175.343 174.600 0.073 0.000 1.170 301 S CA -0.704 57.555 58.200 0.099 0.000 1.054 301 S CB -0.195 63.060 63.200 0.092 0.000 0.956 301 S HN 0.599 nan 8.310 nan 0.000 0.490 302 L N 4.383 125.653 121.223 0.078 0.000 2.240 302 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 302 L C 2.552 179.452 176.870 0.050 0.000 1.106 302 L CA 0.970 55.840 54.840 0.051 0.000 0.793 302 L CB -0.381 41.708 42.059 0.050 0.000 0.927 302 L HN 0.791 nan 8.230 nan 0.000 0.446 303 S N -0.505 115.238 115.700 0.072 0.000 2.489 303 S HA 0.083 4.553 4.470 -0.000 0.000 0.228 303 S C 1.767 176.399 174.600 0.053 0.000 0.995 303 S CA 0.356 58.596 58.200 0.067 0.000 0.934 303 S CB 0.042 63.296 63.200 0.089 0.000 0.771 303 S HN 0.378 nan 8.310 nan 0.000 0.522 304 A N 2.919 125.771 122.820 0.053 0.000 5.081 304 A HA -0.351 3.969 4.320 -0.000 0.000 0.368 304 A C 0.878 178.488 177.584 0.043 0.000 1.534 304 A CA 1.963 54.027 52.037 0.044 0.000 0.697 304 A CB -1.712 17.306 19.000 0.031 0.000 1.537 304 A HN 0.695 nan 8.150 nan 0.000 0.423 305 N N 0.929 119.650 118.700 0.035 0.000 2.690 305 N HA 0.331 5.070 4.740 -0.000 0.000 0.255 305 N C -0.403 175.126 175.510 0.032 0.000 1.195 305 N CA 0.434 53.506 53.050 0.036 0.000 0.790 305 N CB 0.162 38.667 38.487 0.030 0.000 1.216 305 N HN 0.582 nan 8.380 nan 0.000 0.528 306 N N 0.583 119.307 118.700 0.040 0.000 2.708 306 N HA -0.223 4.516 4.740 -0.000 0.000 0.249 306 N C 0.730 176.244 175.510 0.007 0.000 1.097 306 N CA 0.987 54.057 53.050 0.034 0.000 0.710 306 N CB -0.793 37.717 38.487 0.039 0.000 1.032 306 N HN 0.626 nan 8.380 nan 0.000 0.551 307 A N -1.222 121.599 122.820 0.001 0.000 2.119 307 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 307 A C 0.529 178.074 177.584 -0.065 0.000 1.152 307 A CA 0.622 52.646 52.037 -0.021 0.000 0.708 307 A CB 0.315 19.310 19.000 -0.008 0.000 0.805 307 A HN 0.180 nan 8.150 nan 0.000 0.460 308 L N 0.162 121.331 121.223 -0.091 0.000 2.295 308 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 308 L C 0.153 176.779 176.870 -0.405 0.000 1.035 308 L CA -0.060 54.637 54.840 -0.238 0.000 0.806 308 L CB 1.243 43.191 42.059 -0.185 0.000 1.214 308 L HN 0.203 nan 8.230 nan 0.000 0.426 309 K N 2.935 123.009 120.400 -0.544 0.000 2.422 309 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 309 K C -1.541 174.667 176.600 -0.653 0.000 0.933 309 K CA -0.530 55.471 56.287 -0.477 0.000 0.798 309 K CB 1.753 34.132 32.500 -0.201 0.000 1.238 309 K HN 0.343 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.303 120.300 0.005 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 310 Y CB 0.000 38.490 38.460 0.051 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758