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 3fws_1_A DATA FIRST_RESID 68 DATA SEQUENCE TQLLADKLKK LQVKDFQSIP VVIHENVSVY DAICTMFLED VGTLFVVDRD DATA SEQUENCE AVLVGVLSRK DLLRASIGQQ ELTSVPVHII MTRMPNITVC RREDYVMDIA DATA SEQUENCE KHLIEKQIDA LPVIKDTDKG FEVIGRVTKT NMTKILVSLS ENEIL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.688 174.700 -0.021 0.000 1.109 68 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 68 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 69 Q N 1.150 120.938 119.800 -0.021 0.000 2.124 69 Q HA 0.046 4.386 4.340 0.001 0.000 0.202 69 Q C 2.066 178.049 176.000 -0.029 0.000 0.977 69 Q CA 1.722 57.510 55.803 -0.025 0.000 0.850 69 Q CB -0.431 28.293 28.738 -0.022 0.000 0.901 69 Q HN 0.719 nan 8.270 nan 0.000 0.429 70 L N -0.005 121.203 121.223 -0.026 0.000 2.046 70 L HA -0.219 4.121 4.340 0.001 0.000 0.208 70 L C 2.406 179.259 176.870 -0.030 0.000 1.077 70 L CA 0.799 55.623 54.840 -0.027 0.000 0.747 70 L CB -0.832 41.214 42.059 -0.021 0.000 0.896 70 L HN 0.185 nan 8.230 nan 0.000 0.432 71 L N 0.425 121.632 121.223 -0.026 0.000 1.989 71 L HA -0.180 4.160 4.340 0.001 0.000 0.211 71 L C 2.684 179.534 176.870 -0.035 0.000 1.071 71 L CA 2.099 56.923 54.840 -0.026 0.000 0.749 71 L CB -0.944 41.102 42.059 -0.022 0.000 0.890 71 L HN 0.176 nan 8.230 nan 0.000 0.431 72 A N -0.703 122.094 122.820 -0.037 0.000 1.892 72 A HA -0.289 4.032 4.320 0.001 0.000 0.218 72 A C 2.023 179.571 177.584 -0.059 0.000 1.188 72 A CA 2.096 54.106 52.037 -0.045 0.000 0.631 72 A CB -1.079 17.896 19.000 -0.042 0.000 0.822 72 A HN 0.588 nan 8.150 nan 0.000 0.447 73 D N -0.381 119.983 120.400 -0.060 0.000 2.116 73 D HA -0.163 4.477 4.640 0.001 0.000 0.193 73 D C 1.933 178.177 176.300 -0.094 0.000 0.998 73 D CA 1.667 55.620 54.000 -0.079 0.000 0.836 73 D CB -0.271 40.490 40.800 -0.065 0.000 0.951 73 D HN 0.535 nan 8.370 nan 0.000 0.449 74 K N -0.043 120.317 120.400 -0.066 0.000 2.148 74 K HA 0.010 4.331 4.320 0.001 0.000 0.204 74 K C 2.263 178.831 176.600 -0.053 0.000 1.050 74 K CA 0.336 56.590 56.287 -0.054 0.000 0.942 74 K CB -0.036 32.446 32.500 -0.030 0.000 0.724 74 K HN 0.152 nan 8.250 nan 0.000 0.446 75 L N 0.773 121.963 121.223 -0.054 0.000 2.141 75 L HA -0.160 4.180 4.340 0.001 0.000 0.209 75 L C 1.818 178.646 176.870 -0.070 0.000 1.094 75 L CA 1.216 56.023 54.840 -0.054 0.000 0.763 75 L CB -0.181 41.845 42.059 -0.056 0.000 0.908 75 L HN 0.104 nan 8.230 nan 0.000 0.437 76 K N -0.232 120.101 120.400 -0.111 0.000 2.487 76 K HA -0.076 4.245 4.320 0.001 0.000 0.192 76 K C 1.417 177.817 176.600 -0.332 0.000 1.027 76 K CA 0.294 56.484 56.287 -0.161 0.000 1.054 76 K CB 0.267 32.665 32.500 -0.170 0.000 0.824 76 K HN 0.012 nan 8.250 nan 0.000 0.510 77 K N 0.335 120.585 120.400 -0.249 0.000 2.358 77 K HA 0.212 4.532 4.320 0.001 0.000 0.200 77 K C -0.107 176.571 176.600 0.131 0.000 1.030 77 K CA -0.107 55.994 56.287 -0.310 0.000 1.097 77 K CB 0.536 32.912 32.500 -0.208 0.000 0.862 77 K HN -0.023 nan 8.250 nan 0.000 0.534 78 L N 2.227 123.536 121.223 0.144 0.000 2.453 78 L HA 0.066 4.407 4.340 0.001 0.000 0.272 78 L C 0.054 177.140 176.870 0.359 0.000 1.182 78 L CA 0.421 55.412 54.840 0.252 0.000 0.858 78 L CB 0.804 42.949 42.059 0.143 0.000 1.120 78 L HN 0.225 nan 8.230 nan 0.000 0.474 79 Q N 1.363 121.381 119.800 0.363 0.000 2.297 79 Q HA 0.242 4.582 4.340 0.001 0.000 0.268 79 Q C 0.805 176.962 176.000 0.262 0.000 1.045 79 Q CA -0.826 55.121 55.803 0.241 0.000 0.861 79 Q CB 2.477 31.279 28.738 0.106 0.000 1.344 79 Q HN 0.417 nan 8.270 nan 0.000 0.452 80 V N 1.845 121.842 119.914 0.139 0.000 2.407 80 V HA -0.329 3.791 4.120 0.001 0.000 0.248 80 V C 2.155 178.303 176.094 0.091 0.000 1.055 80 V CA 2.393 64.775 62.300 0.137 0.000 1.049 80 V CB -0.734 31.116 31.823 0.044 0.000 0.662 80 V HN 0.808 nan 8.190 nan 0.000 0.455 81 K N 0.139 120.549 120.400 0.017 0.000 2.113 81 K HA -0.260 4.060 4.320 0.001 0.000 0.208 81 K C 1.339 177.876 176.600 -0.105 0.000 1.047 81 K CA 2.204 58.470 56.287 -0.036 0.000 0.928 81 K CB -0.485 31.987 32.500 -0.048 0.000 0.716 81 K HN 0.380 nan 8.250 nan 0.000 0.446 82 D N -0.316 119.963 120.400 -0.201 0.000 2.355 82 D HA 0.011 4.651 4.640 0.001 0.000 0.218 82 D C 0.309 176.088 176.300 -0.867 0.000 1.004 82 D CA 0.710 54.371 54.000 -0.564 0.000 0.880 82 D CB 0.117 40.442 40.800 -0.792 0.000 0.911 82 D HN 0.340 nan 8.370 nan 0.000 0.528 83 F N 0.164 120.120 119.950 0.010 0.000 2.815 83 F HA 0.163 4.691 4.527 0.000 0.000 0.323 83 F C 0.688 176.496 175.800 0.013 0.000 1.151 83 F CA -0.740 57.268 58.000 0.013 0.000 1.191 83 F CB 0.397 39.407 39.000 0.017 0.000 1.069 83 F HN -0.237 nan 8.300 nan 0.000 0.514 84 Q N -0.333 119.527 119.800 0.100 0.000 2.193 84 Q HA 0.730 5.070 4.340 0.001 0.000 0.246 84 Q C -0.428 175.608 176.000 0.060 0.000 0.959 84 Q CA -0.717 55.138 55.803 0.085 0.000 0.904 84 Q CB 1.861 30.631 28.738 0.054 0.000 1.238 84 Q HN -0.009 nan 8.270 nan 0.000 0.469 85 S N 0.328 116.065 115.700 0.062 0.000 2.704 85 S HA 0.539 5.010 4.470 0.001 0.000 0.305 85 S C -0.161 174.466 174.600 0.045 0.000 1.107 85 S CA -0.869 57.358 58.200 0.044 0.000 0.993 85 S CB 0.667 63.891 63.200 0.040 0.000 1.110 85 S HN 0.627 nan 8.310 nan 0.000 0.534 86 I N 0.804 121.392 120.570 0.030 0.000 2.836 86 I HA 0.368 4.538 4.170 0.001 0.000 0.285 86 I C -2.427 173.721 176.117 0.051 0.000 1.174 86 I CA -1.584 59.736 61.300 0.033 0.000 1.405 86 I CB -0.692 37.318 38.000 0.017 0.000 1.385 86 I HN 0.257 nan 8.210 nan 0.000 0.594 87 P HA 0.276 nan 4.420 nan 0.000 0.286 87 P C -1.018 176.300 177.300 0.030 0.000 1.261 87 P CA -0.412 62.762 63.100 0.124 0.000 0.821 87 P CB 1.537 33.376 31.700 0.232 0.000 1.013 88 V N 3.414 123.279 119.914 -0.083 0.000 2.347 88 V HA 0.335 4.455 4.120 0.001 0.000 0.280 88 V C 0.571 176.622 176.094 -0.072 0.000 1.021 88 V CA -0.576 61.665 62.300 -0.098 0.000 0.847 88 V CB 1.308 33.038 31.823 -0.155 0.000 0.990 88 V HN 0.470 nan 8.190 nan 0.000 0.444 89 V N 4.648 124.573 119.914 0.018 0.000 2.769 89 V HA 0.857 4.978 4.120 0.001 0.000 0.312 89 V C -0.604 175.528 176.094 0.063 0.000 1.061 89 V CA -0.792 61.555 62.300 0.079 0.000 0.931 89 V CB 1.866 33.765 31.823 0.126 0.000 1.010 89 V HN 0.824 nan 8.190 nan 0.000 0.433 90 I N 0.014 120.631 120.570 0.079 0.000 2.865 90 I HA 0.575 4.745 4.170 0.001 0.000 0.302 90 I C -0.276 175.914 176.117 0.121 0.000 1.140 90 I CA -0.788 60.563 61.300 0.085 0.000 1.021 90 I CB 2.139 40.169 38.000 0.050 0.000 1.233 90 I HN 0.980 nan 8.210 nan 0.000 0.427 91 H N 4.191 123.291 119.070 0.049 0.000 2.629 91 H HA 0.117 4.674 4.556 0.001 0.000 0.357 91 H C 0.593 175.963 175.328 0.069 0.000 1.121 91 H CA 0.494 56.576 56.048 0.056 0.000 1.406 91 H CB 1.678 31.469 29.762 0.049 0.000 1.456 91 H HN 0.958 nan 8.280 nan 0.000 0.579 92 E N 2.903 122.765 120.200 -0.563 0.000 2.338 92 E HA -0.171 4.179 4.350 0.001 0.000 0.197 92 E C 0.224 176.758 176.600 -0.111 0.000 1.007 92 E CA 0.951 57.198 56.400 -0.256 0.000 0.849 92 E CB 0.130 29.718 29.700 -0.187 0.000 0.774 92 E HN 0.481 nan 8.360 nan 0.000 0.506 93 N N 0.567 119.157 118.700 -0.183 0.000 2.336 93 N HA 0.072 4.812 4.740 0.001 0.000 0.189 93 N C -0.278 175.314 175.510 0.137 0.000 1.113 93 N CA 0.008 53.134 53.050 0.128 0.000 0.858 93 N CB 0.664 39.333 38.487 0.302 0.000 0.970 93 N HN -0.011 nan 8.380 nan 0.000 0.471 94 V N 1.767 121.760 119.914 0.133 0.000 2.763 94 V HA -0.008 4.113 4.120 0.001 0.000 0.306 94 V C 0.920 177.042 176.094 0.047 0.000 1.059 94 V CA -0.287 62.073 62.300 0.100 0.000 1.138 94 V CB 0.828 32.711 31.823 0.100 0.000 0.940 94 V HN 0.356 nan 8.190 nan 0.000 0.489 95 S N 4.397 120.131 115.700 0.057 0.000 2.600 95 S HA 0.158 4.629 4.470 0.001 0.000 0.265 95 S C 1.044 175.675 174.600 0.052 0.000 1.325 95 S CA -0.316 57.913 58.200 0.049 0.000 1.002 95 S CB 1.350 64.604 63.200 0.089 0.000 0.921 95 S HN 0.410 nan 8.310 nan 0.000 0.554 96 V N 1.428 121.371 119.914 0.048 0.000 2.407 96 V HA -0.143 3.978 4.120 0.001 0.000 0.248 96 V C 2.005 178.147 176.094 0.080 0.000 1.055 96 V CA 2.160 64.490 62.300 0.049 0.000 1.049 96 V CB -1.471 30.377 31.823 0.043 0.000 0.662 96 V HN 0.928 nan 8.190 nan 0.000 0.455 97 Y N 1.672 121.979 120.300 0.012 0.000 2.128 97 Y HA -0.257 4.293 4.550 0.001 0.000 0.284 97 Y C 2.395 178.314 175.900 0.032 0.000 1.154 97 Y CA 2.034 60.147 58.100 0.021 0.000 1.149 97 Y CB -0.350 38.116 38.460 0.010 0.000 0.976 97 Y HN 0.368 nan 8.280 nan 0.000 0.505 98 D N -0.116 120.310 120.400 0.043 0.000 2.144 98 D HA -0.155 4.485 4.640 0.001 0.000 0.199 98 D C 2.251 178.518 176.300 -0.054 0.000 0.984 98 D CA 1.373 55.365 54.000 -0.015 0.000 0.834 98 D CB -0.558 40.279 40.800 0.062 0.000 0.955 98 D HN 0.482 nan 8.370 nan 0.000 0.465 99 A N 0.724 123.526 122.820 -0.029 0.000 1.930 99 A HA -0.079 4.241 4.320 0.001 0.000 0.217 99 A C 2.345 179.900 177.584 -0.047 0.000 1.175 99 A CA 0.627 52.647 52.037 -0.029 0.000 0.627 99 A CB -0.585 18.407 19.000 -0.013 0.000 0.815 99 A HN 0.148 nan 8.150 nan 0.000 0.443 100 I N -0.707 119.824 120.570 -0.065 0.000 2.252 100 I HA -0.299 3.872 4.170 0.001 0.000 0.245 100 I C 2.466 178.617 176.117 0.057 0.000 1.102 100 I CA 0.913 62.212 61.300 -0.003 0.000 1.385 100 I CB -0.401 37.592 38.000 -0.012 0.000 1.064 100 I HN 0.374 nan 8.210 nan 0.000 0.414 101 C N 0.302 119.518 119.300 -0.140 0.000 2.413 101 C HA -0.193 4.268 4.460 0.001 0.000 0.276 101 C C 3.019 178.020 174.990 0.018 0.000 1.236 101 C CA 1.697 60.662 59.018 -0.088 0.000 1.735 101 C CB -1.199 26.415 27.740 -0.209 0.000 2.031 101 C HN 0.504 nan 8.230 nan 0.000 0.474 102 T N 1.658 116.201 114.554 -0.017 0.000 2.720 102 T HA -0.263 4.087 4.350 0.001 0.000 0.268 102 T C 1.730 176.411 174.700 -0.032 0.000 1.037 102 T CA 2.033 64.123 62.100 -0.017 0.000 1.144 102 T CB -0.415 68.438 68.868 -0.025 0.000 0.864 102 T HN 0.775 nan 8.240 nan 0.000 0.444 103 M N -0.136 119.427 119.600 -0.061 0.000 2.229 103 M HA 0.022 4.502 4.480 0.001 0.000 0.264 103 M C 1.665 177.824 176.300 -0.235 0.000 1.063 103 M CA 1.718 56.920 55.300 -0.165 0.000 1.114 103 M CB -0.543 31.925 32.600 -0.220 0.000 1.387 103 M HN 0.113 nan 8.290 nan 0.000 0.420 104 F N 0.968 120.873 119.950 -0.075 0.000 2.163 104 F HA -0.002 4.526 4.527 0.001 0.000 0.297 104 F C 2.019 177.788 175.800 -0.051 0.000 1.094 104 F CA 1.419 59.382 58.000 -0.061 0.000 1.290 104 F CB -0.539 38.421 39.000 -0.066 0.000 1.017 104 F HN 0.091 nan 8.300 nan 0.000 0.483 105 L N -0.414 120.880 121.223 0.119 0.000 2.056 105 L HA -0.157 4.183 4.340 0.001 0.000 0.207 105 L C 2.219 179.100 176.870 0.018 0.000 1.078 105 L CA 1.164 56.038 54.840 0.057 0.000 0.749 105 L CB -0.480 41.598 42.059 0.033 0.000 0.901 105 L HN 0.062 nan 8.230 nan 0.000 0.433 106 E N -0.748 119.445 120.200 -0.012 0.000 2.371 106 E HA -0.136 4.215 4.350 0.001 0.000 0.194 106 E C 0.119 176.688 176.600 -0.052 0.000 1.012 106 E CA 0.316 56.695 56.400 -0.035 0.000 0.860 106 E CB -0.211 29.456 29.700 -0.055 0.000 0.811 106 E HN 0.274 nan 8.360 nan 0.000 0.502 107 D N 0.334 120.694 120.400 -0.067 0.000 2.697 107 D HA -0.152 4.489 4.640 0.001 0.000 0.238 107 D C -0.483 175.748 176.300 -0.115 0.000 1.152 107 D CA 0.715 54.660 54.000 -0.093 0.000 0.666 107 D CB -1.180 39.595 40.800 -0.042 0.000 1.037 107 D HN 0.081 nan 8.370 nan 0.000 0.423 108 V N -3.240 116.581 119.914 -0.155 0.000 3.164 108 V HA 1.008 5.128 4.120 0.001 0.000 0.313 108 V C 1.382 177.362 176.094 -0.190 0.000 1.188 108 V CA 0.032 62.239 62.300 -0.155 0.000 1.058 108 V CB 1.799 33.525 31.823 -0.161 0.000 1.110 108 V HN 0.092 nan 8.190 nan 0.000 0.453 109 G N -0.769 107.931 108.800 -0.167 0.000 2.833 109 G HA2 0.423 4.383 3.960 0.001 0.000 0.214 109 G HA3 0.423 4.383 3.960 0.001 0.000 0.214 109 G C 0.336 175.147 174.900 -0.149 0.000 1.075 109 G CA 0.532 45.537 45.100 -0.158 0.000 0.799 109 G HN 0.767 nan 8.290 nan 0.000 0.541 110 T N 0.954 115.394 114.554 -0.189 0.000 2.861 110 T HA 0.658 5.008 4.350 0.001 0.000 0.287 110 T C -0.924 173.542 174.700 -0.390 0.000 1.003 110 T CA -0.287 61.684 62.100 -0.215 0.000 0.977 110 T CB 2.296 71.074 68.868 -0.149 0.000 0.996 110 T HN -0.049 nan 8.240 nan 0.000 0.448 111 L N 2.692 123.737 121.223 -0.296 0.000 2.362 111 L HA 0.652 4.993 4.340 0.001 0.000 0.271 111 L C -1.141 175.631 176.870 -0.163 0.000 1.002 111 L CA -1.034 53.621 54.840 -0.308 0.000 0.818 111 L CB 1.451 43.434 42.059 -0.126 0.000 1.298 111 L HN 0.511 nan 8.230 nan 0.000 0.420 112 F N 1.749 121.703 119.950 0.006 0.000 2.420 112 F HA 0.466 4.994 4.527 0.001 0.000 0.342 112 F C 0.196 176.007 175.800 0.018 0.000 1.113 112 F CA -1.104 56.905 58.000 0.014 0.000 1.059 112 F CB 1.526 40.538 39.000 0.019 0.000 1.128 112 F HN -0.064 nan 8.300 nan 0.000 0.475 113 V N 4.617 124.652 119.914 0.202 0.000 2.427 113 V HA 0.643 4.763 4.120 0.001 0.000 0.286 113 V C -0.109 176.037 176.094 0.087 0.000 1.034 113 V CA -0.794 61.569 62.300 0.106 0.000 0.893 113 V CB 1.423 33.285 31.823 0.066 0.000 0.982 113 V HN 0.627 nan 8.190 nan 0.000 0.452 114 V N 1.227 121.185 119.914 0.072 0.000 3.019 114 V HA 0.827 4.947 4.120 0.001 0.000 0.317 114 V C -0.366 175.748 176.094 0.033 0.000 1.094 114 V CA -0.834 61.508 62.300 0.070 0.000 1.000 114 V CB 2.019 33.907 31.823 0.109 0.000 1.060 114 V HN 0.824 nan 8.190 nan 0.000 0.443 115 D N 1.197 121.626 120.400 0.049 0.000 2.511 115 D HA 0.296 4.936 4.640 0.001 0.000 0.276 115 D C 0.987 177.425 176.300 0.230 0.000 1.220 115 D CA -0.689 53.345 54.000 0.057 0.000 1.077 115 D CB 0.611 41.422 40.800 0.017 0.000 1.126 115 D HN 0.478 nan 8.370 nan 0.000 0.583 116 R N -1.085 119.569 120.500 0.257 0.000 2.241 116 R HA -0.053 4.288 4.340 0.001 0.000 0.224 116 R C 0.217 176.574 176.300 0.095 0.000 1.101 116 R CA 1.022 57.239 56.100 0.195 0.000 0.995 116 R CB -0.009 30.376 30.300 0.142 0.000 0.870 116 R HN 0.460 nan 8.270 nan 0.000 0.463 117 D N -0.832 119.616 120.400 0.080 0.000 2.368 117 D HA 0.142 4.782 4.640 0.001 0.000 0.218 117 D C 0.167 176.501 176.300 0.057 0.000 1.112 117 D CA 0.485 54.516 54.000 0.052 0.000 0.834 117 D CB 1.053 41.874 40.800 0.035 0.000 0.953 117 D HN 0.164 nan 8.370 nan 0.000 0.505 118 A N -0.069 122.798 122.820 0.079 0.000 2.905 118 A HA -0.195 4.125 4.320 0.001 0.000 0.260 118 A C 0.319 177.947 177.584 0.074 0.000 1.398 118 A CA 0.338 52.423 52.037 0.080 0.000 0.840 118 A CB -2.045 16.993 19.000 0.063 0.000 1.059 118 A HN 0.189 nan 8.150 nan 0.000 0.647 119 V N 0.441 120.394 119.914 0.065 0.000 2.481 119 V HA 0.524 4.644 4.120 0.001 0.000 0.286 119 V C 0.777 176.905 176.094 0.058 0.000 1.042 119 V CA -0.079 62.258 62.300 0.061 0.000 0.928 119 V CB 1.553 33.394 31.823 0.031 0.000 0.986 119 V HN 0.845 nan 8.190 nan 0.000 0.462 120 L N 6.173 127.444 121.223 0.081 0.000 2.540 120 L HA 0.133 4.473 4.340 0.001 0.000 0.276 120 L C 0.829 177.709 176.870 0.016 0.000 1.212 120 L CA 1.052 55.931 54.840 0.065 0.000 0.893 120 L CB 1.053 43.169 42.059 0.095 0.000 1.138 120 L HN 0.611 nan 8.230 nan 0.000 0.491 121 V N 1.436 121.359 119.914 0.015 0.000 3.426 121 V HA 0.753 4.873 4.120 0.001 0.000 0.279 121 V C 0.481 176.578 176.094 0.005 0.000 1.544 121 V CA 0.420 62.713 62.300 -0.013 0.000 1.017 121 V CB -0.187 31.620 31.823 -0.026 0.000 0.821 121 V HN 1.002 nan 8.190 nan 0.000 0.432 122 G N 0.117 108.939 108.800 0.035 0.000 2.547 122 G HA2 0.615 4.576 3.960 0.001 0.000 0.291 122 G HA3 0.615 4.576 3.960 0.001 0.000 0.291 122 G C -1.527 173.435 174.900 0.104 0.000 1.471 122 G CA 0.086 45.218 45.100 0.054 0.000 0.798 122 G HN 1.103 nan 8.290 nan 0.000 0.504 123 V N -1.791 118.192 119.914 0.114 0.000 2.914 123 V HA 0.910 5.030 4.120 0.001 0.000 0.314 123 V C -0.585 175.571 176.094 0.105 0.000 1.084 123 V CA -1.176 61.234 62.300 0.184 0.000 0.963 123 V CB 1.824 33.784 31.823 0.229 0.000 1.025 123 V HN 0.766 nan 8.190 nan 0.000 0.432 124 L N 3.002 124.273 121.223 0.079 0.000 2.410 124 L HA 0.767 5.107 4.340 0.001 0.000 0.270 124 L C 0.257 177.126 176.870 -0.003 0.000 0.983 124 L CA -0.214 54.642 54.840 0.026 0.000 0.822 124 L CB 2.379 44.441 42.059 0.006 0.000 1.285 124 L HN 1.089 nan 8.230 nan 0.000 0.409 125 S N 1.958 117.656 115.700 -0.004 0.000 2.767 125 S HA 0.526 4.997 4.470 0.001 0.000 0.300 125 S C 0.880 175.456 174.600 -0.040 0.000 1.123 125 S CA -0.850 57.336 58.200 -0.024 0.000 0.992 125 S CB 1.788 64.985 63.200 -0.005 0.000 1.138 125 S HN 0.625 nan 8.310 nan 0.000 0.550 126 R N 0.595 121.060 120.500 -0.059 0.000 2.091 126 R HA -0.022 4.318 4.340 0.001 0.000 0.238 126 R C 2.139 178.422 176.300 -0.028 0.000 1.136 126 R CA 1.621 57.683 56.100 -0.063 0.000 0.959 126 R CB -0.393 29.856 30.300 -0.085 0.000 0.856 126 R HN 0.627 nan 8.270 nan 0.000 0.437 127 K N 0.266 120.656 120.400 -0.017 0.000 2.148 127 K HA -0.105 4.215 4.320 0.001 0.000 0.204 127 K C 1.465 178.067 176.600 0.003 0.000 1.050 127 K CA 1.143 57.428 56.287 -0.003 0.000 0.942 127 K CB 0.031 32.531 32.500 0.000 0.000 0.724 127 K HN 0.154 nan 8.250 nan 0.000 0.446 128 D N 1.149 121.550 120.400 0.002 0.000 2.123 128 D HA -0.162 4.478 4.640 0.001 0.000 0.196 128 D C 1.871 178.176 176.300 0.009 0.000 0.992 128 D CA 1.116 55.120 54.000 0.007 0.000 0.833 128 D CB -0.093 40.711 40.800 0.008 0.000 0.954 128 D HN 0.161 nan 8.370 nan 0.000 0.455 129 L N -0.028 121.197 121.223 0.004 0.000 2.109 129 L HA -0.094 4.246 4.340 0.001 0.000 0.207 129 L C 2.327 179.215 176.870 0.029 0.000 1.086 129 L CA 0.203 55.051 54.840 0.015 0.000 0.760 129 L CB -0.198 41.865 42.059 0.008 0.000 0.910 129 L HN 0.048 nan 8.230 nan 0.000 0.437 130 L N 0.211 121.449 121.223 0.025 0.000 2.093 130 L HA -0.159 4.181 4.340 0.001 0.000 0.208 130 L C 2.706 179.592 176.870 0.027 0.000 1.085 130 L CA 1.570 56.430 54.840 0.033 0.000 0.755 130 L CB -0.647 41.428 42.059 0.027 0.000 0.904 130 L HN 0.143 nan 8.230 nan 0.000 0.435 131 R N -0.539 119.973 120.500 0.020 0.000 2.073 131 R HA -0.158 4.183 4.340 0.001 0.000 0.234 131 R C 2.145 178.457 176.300 0.020 0.000 1.134 131 R CA 1.479 57.590 56.100 0.018 0.000 0.952 131 R CB -0.399 29.910 30.300 0.014 0.000 0.850 131 R HN 0.429 nan 8.270 nan 0.000 0.433 132 A N 0.582 123.415 122.820 0.021 0.000 1.940 132 A HA -0.190 4.130 4.320 0.001 0.000 0.219 132 A C 2.172 179.774 177.584 0.031 0.000 1.176 132 A CA 2.045 54.096 52.037 0.023 0.000 0.631 132 A CB -0.687 18.326 19.000 0.022 0.000 0.814 132 A HN 0.632 nan 8.150 nan 0.000 0.446 133 S N -0.729 114.995 115.700 0.039 0.000 2.481 133 S HA 0.094 4.565 4.470 0.001 0.000 0.231 133 S C 0.634 175.257 174.600 0.038 0.000 0.996 133 S CA 0.174 58.403 58.200 0.049 0.000 0.942 133 S CB -0.342 62.897 63.200 0.064 0.000 0.768 133 S HN 0.290 nan 8.310 nan 0.000 0.520 134 I N 2.534 123.122 120.570 0.030 0.000 2.301 134 I HA 0.425 4.595 4.170 0.001 0.000 0.292 134 I C 1.337 177.465 176.117 0.018 0.000 1.046 134 I CA -0.158 61.156 61.300 0.022 0.000 1.282 134 I CB 0.094 38.106 38.000 0.020 0.000 1.409 134 I HN 0.283 nan 8.210 nan 0.000 0.484 135 G N 4.496 113.305 108.800 0.016 0.000 2.760 135 G HA2 0.008 3.968 3.960 0.001 0.000 0.214 135 G HA3 0.008 3.968 3.960 0.001 0.000 0.214 135 G C 0.911 175.822 174.900 0.018 0.000 1.212 135 G CA 0.683 45.793 45.100 0.016 0.000 0.858 135 G HN 0.529 nan 8.290 nan 0.000 0.611 136 Q N -2.301 117.507 119.800 0.013 0.000 2.303 136 Q HA 0.260 4.600 4.340 0.001 0.000 0.175 136 Q C -0.408 175.595 176.000 0.004 0.000 0.643 136 Q CA 0.228 56.036 55.803 0.009 0.000 0.871 136 Q CB 0.432 29.176 28.738 0.009 0.000 1.206 136 Q HN 0.256 nan 8.270 nan 0.000 0.424 137 Q N 0.765 120.567 119.800 0.003 0.000 2.057 137 Q HA -0.093 4.247 4.340 0.001 0.000 0.279 137 Q C -1.512 174.491 176.000 0.005 0.000 0.842 137 Q CA 0.298 56.104 55.803 0.005 0.000 0.524 137 Q CB -0.478 28.265 28.738 0.008 0.000 0.641 137 Q HN 0.499 nan 8.270 nan 0.000 0.321 138 E N 4.225 124.425 120.200 0.000 0.000 1.924 138 E HA 0.049 4.400 4.350 0.001 0.000 0.261 138 E C 0.863 177.465 176.600 0.004 0.000 1.088 138 E CA -0.192 56.205 56.400 -0.005 0.000 0.909 138 E CB 0.559 30.252 29.700 -0.012 0.000 1.112 138 E HN 0.390 nan 8.360 nan 0.000 0.425 139 L N 2.109 123.346 121.223 0.022 0.000 2.081 139 L HA -0.192 4.149 4.340 0.001 0.000 0.212 139 L C 2.292 179.213 176.870 0.085 0.000 1.080 139 L CA 1.674 56.555 54.840 0.068 0.000 0.754 139 L CB -0.975 41.162 42.059 0.131 0.000 0.893 139 L HN 0.374 nan 8.230 nan 0.000 0.433 140 T N -1.958 112.610 114.554 0.024 0.000 2.881 140 T HA -0.142 4.208 4.350 0.001 0.000 0.270 140 T C 2.003 176.711 174.700 0.013 0.000 1.068 140 T CA 1.495 63.594 62.100 -0.002 0.000 1.131 140 T CB -0.052 68.743 68.868 -0.122 0.000 0.871 140 T HN 0.448 nan 8.240 nan 0.000 0.479 141 S N 0.016 115.717 115.700 0.003 0.000 2.512 141 S HA 0.166 4.636 4.470 0.001 0.000 0.216 141 S C 0.463 175.059 174.600 -0.008 0.000 1.006 141 S CA -0.390 57.810 58.200 -0.001 0.000 0.915 141 S CB 0.299 63.495 63.200 -0.007 0.000 0.824 141 S HN 0.116 nan 8.310 nan 0.000 0.497 142 V N 4.409 124.317 119.914 -0.010 0.000 2.368 142 V HA 0.428 4.548 4.120 0.001 0.000 0.266 142 V C -2.502 173.546 176.094 -0.077 0.000 1.045 142 V CA -2.035 60.240 62.300 -0.042 0.000 0.899 142 V CB 0.695 32.501 31.823 -0.029 0.000 1.006 142 V HN 0.293 nan 8.190 nan 0.000 0.470 143 P HA 0.044 nan 4.420 nan 0.000 0.268 143 P C 1.098 178.221 177.300 -0.294 0.000 1.204 143 P CA -0.080 62.864 63.100 -0.261 0.000 0.768 143 P CB 0.761 32.148 31.700 -0.521 0.000 0.842 144 V N 1.460 121.279 119.914 -0.159 0.000 2.688 144 V HA -0.285 3.835 4.120 0.001 0.000 0.256 144 V C 1.858 177.908 176.094 -0.073 0.000 1.084 144 V CA 2.190 64.437 62.300 -0.088 0.000 1.103 144 V CB -2.158 29.652 31.823 -0.023 0.000 0.688 144 V HN 0.658 nan 8.190 nan 0.000 0.480 145 H N -0.077 118.979 119.070 -0.022 0.000 2.489 145 H HA 0.002 4.558 4.556 0.001 0.000 0.293 145 H C 1.752 177.073 175.328 -0.012 0.000 1.066 145 H CA 1.813 57.845 56.048 -0.027 0.000 1.305 145 H CB -0.934 28.800 29.762 -0.047 0.000 1.386 145 H HN 0.440 nan 8.280 nan 0.000 0.551 146 I N 0.678 121.175 120.570 -0.122 0.000 2.439 146 I HA -0.139 4.031 4.170 0.001 0.000 0.251 146 I C 2.192 178.315 176.117 0.009 0.000 1.139 146 I CA 1.237 62.529 61.300 -0.014 0.000 1.438 146 I CB -0.096 37.848 38.000 -0.094 0.000 1.085 146 I HN 0.579 nan 8.210 nan 0.000 0.427 147 I N -2.319 118.246 120.570 -0.008 0.000 4.181 147 I HA 0.197 4.367 4.170 0.001 0.000 0.331 147 I C 1.116 177.244 176.117 0.018 0.000 1.312 147 I CA -0.318 60.985 61.300 0.006 0.000 1.146 147 I CB -0.211 37.789 38.000 -0.000 0.000 1.074 147 I HN -0.053 nan 8.210 nan 0.000 0.402 148 M N 1.691 121.307 119.600 0.027 0.000 2.232 148 M HA 0.303 4.783 4.480 0.001 0.000 0.321 148 M C -0.153 176.168 176.300 0.035 0.000 1.101 148 M CA 0.518 55.839 55.300 0.035 0.000 1.181 148 M CB 0.052 32.679 32.600 0.045 0.000 1.432 148 M HN -0.081 nan 8.290 nan 0.000 0.457 149 T N 3.043 117.620 114.554 0.037 0.000 2.851 149 T HA 0.302 4.652 4.350 0.001 0.000 0.298 149 T C 0.106 174.825 174.700 0.031 0.000 0.977 149 T CA -0.305 61.814 62.100 0.032 0.000 1.126 149 T CB 0.283 69.172 68.868 0.036 0.000 0.916 149 T HN 0.552 nan 8.240 nan 0.000 0.529 150 R N 2.394 122.905 120.500 0.019 0.000 2.540 150 R HA 0.413 4.753 4.340 0.001 0.000 0.287 150 R C 0.277 176.573 176.300 -0.006 0.000 0.980 150 R CA -1.030 55.075 56.100 0.008 0.000 0.966 150 R CB 0.933 31.234 30.300 0.002 0.000 1.106 150 R HN 0.445 nan 8.270 nan 0.000 0.480 151 M N 3.326 122.914 119.600 -0.020 0.000 2.252 151 M HA 0.067 4.547 4.480 0.001 0.000 0.333 151 M C -1.397 174.874 176.300 -0.049 0.000 1.111 151 M CA -1.439 53.834 55.300 -0.045 0.000 1.140 151 M CB 0.258 32.808 32.600 -0.082 0.000 1.538 151 M HN 0.406 nan 8.290 nan 0.000 0.448 152 P HA 0.144 nan 4.420 nan 0.000 0.268 152 P C -0.576 176.705 177.300 -0.033 0.000 1.329 152 P CA 0.326 63.388 63.100 -0.064 0.000 0.899 152 P CB -0.130 31.529 31.700 -0.069 0.000 1.378 153 N N 0.648 119.336 118.700 -0.020 0.000 2.994 153 N HA 0.252 4.993 4.740 0.001 0.000 0.306 153 N C -0.292 175.215 175.510 -0.005 0.000 1.348 153 N CA -0.112 52.932 53.050 -0.011 0.000 1.109 153 N CB -0.202 38.281 38.487 -0.007 0.000 1.415 153 N HN 0.188 nan 8.380 nan 0.000 0.529 154 I N 0.092 120.660 120.570 -0.003 0.000 2.404 154 I HA 0.226 4.396 4.170 0.001 0.000 0.293 154 I C 0.040 176.147 176.117 -0.017 0.000 0.992 154 I CA -0.759 60.538 61.300 -0.004 0.000 1.149 154 I CB 1.827 39.827 38.000 -0.000 0.000 1.315 154 I HN 0.032 nan 8.210 nan 0.000 0.446 155 T N 6.139 120.668 114.554 -0.043 0.000 2.749 155 T HA 0.395 4.746 4.350 0.001 0.000 0.295 155 T C -0.004 174.632 174.700 -0.107 0.000 0.936 155 T CA -0.438 61.605 62.100 -0.094 0.000 1.060 155 T CB 0.746 69.548 68.868 -0.110 0.000 0.904 155 T HN 0.445 nan 8.240 nan 0.000 0.500 156 V N 1.077 120.916 119.914 -0.124 0.000 3.103 156 V HA 0.940 5.060 4.120 0.001 0.000 0.318 156 V C 0.019 176.010 176.094 -0.172 0.000 1.114 156 V CA -1.194 61.006 62.300 -0.166 0.000 1.020 156 V CB 1.316 33.019 31.823 -0.199 0.000 1.085 156 V HN 1.105 nan 8.190 nan 0.000 0.446 157 C N 1.893 121.090 119.300 -0.171 0.000 3.108 157 C HA 0.975 5.435 4.460 0.001 0.000 0.321 157 C C -0.366 174.512 174.990 -0.186 0.000 1.357 157 C CA -0.798 58.136 59.018 -0.139 0.000 1.562 157 C CB 1.534 29.240 27.740 -0.056 0.000 2.003 157 C HN 1.120 nan 8.230 nan 0.000 0.460 158 R N -0.230 120.173 120.500 -0.162 0.000 2.787 158 R HA 0.560 4.900 4.340 0.001 0.000 0.271 158 R C 1.310 177.538 176.300 -0.120 0.000 0.993 158 R CA -0.704 55.298 56.100 -0.162 0.000 0.993 158 R CB 0.701 30.900 30.300 -0.168 0.000 1.155 158 R HN 0.734 nan 8.270 nan 0.000 0.486 159 R N 0.695 121.133 120.500 -0.102 0.000 2.170 159 R HA -0.197 4.143 4.340 0.001 0.000 0.242 159 R C 0.542 176.785 176.300 -0.095 0.000 1.145 159 R CA 1.636 57.691 56.100 -0.076 0.000 0.984 159 R CB 0.035 30.296 30.300 -0.064 0.000 0.869 159 R HN 0.532 nan 8.270 nan 0.000 0.455 160 E N 0.145 120.263 120.200 -0.137 0.000 2.478 160 E HA 0.004 4.354 4.350 0.001 0.000 0.194 160 E C -0.155 176.217 176.600 -0.381 0.000 1.045 160 E CA 0.254 56.534 56.400 -0.200 0.000 0.868 160 E CB 0.100 29.696 29.700 -0.174 0.000 0.885 160 E HN 0.206 nan 8.360 nan 0.000 0.505 161 D N -0.094 120.130 120.400 -0.294 0.000 2.361 161 D HA -0.016 4.624 4.640 0.001 0.000 0.239 161 D C -0.408 175.693 176.300 -0.333 0.000 1.200 161 D CA 0.225 54.019 54.000 -0.344 0.000 0.915 161 D CB 0.348 41.069 40.800 -0.130 0.000 1.170 161 D HN -0.007 nan 8.370 nan 0.000 0.444 162 Y N -0.080 120.240 120.300 0.033 0.000 2.327 162 Y HA 0.101 4.651 4.550 0.000 0.000 0.336 162 Y C 1.703 177.613 175.900 0.018 0.000 1.035 162 Y CA -0.861 57.256 58.100 0.028 0.000 1.165 162 Y CB 1.050 39.517 38.460 0.011 0.000 1.181 162 Y HN 0.097 nan 8.280 nan 0.000 0.494 163 V N 0.202 120.215 119.914 0.166 0.000 2.568 163 V HA -0.291 3.829 4.120 0.001 0.000 0.253 163 V C 1.765 177.871 176.094 0.020 0.000 1.072 163 V CA 1.639 63.978 62.300 0.065 0.000 1.084 163 V CB -0.504 31.309 31.823 -0.017 0.000 0.676 163 V HN 0.769 nan 8.190 nan 0.000 0.469 164 M N 0.702 120.317 119.600 0.026 0.000 2.175 164 M HA -0.075 4.405 4.480 0.001 0.000 0.264 164 M C 1.921 178.195 176.300 -0.042 0.000 1.063 164 M CA 1.742 57.029 55.300 -0.022 0.000 1.119 164 M CB -1.313 31.268 32.600 -0.032 0.000 1.377 164 M HN 0.442 nan 8.290 nan 0.000 0.415 165 D N 0.390 120.785 120.400 -0.008 0.000 2.117 165 D HA -0.097 4.543 4.640 0.001 0.000 0.197 165 D C 1.996 178.169 176.300 -0.211 0.000 0.987 165 D CA 1.092 55.025 54.000 -0.111 0.000 0.829 165 D CB -0.194 40.614 40.800 0.013 0.000 0.961 165 D HN 0.231 nan 8.370 nan 0.000 0.460 166 I N 1.374 121.941 120.570 -0.005 0.000 2.252 166 I HA -0.146 4.024 4.170 0.001 0.000 0.245 166 I C 2.400 178.532 176.117 0.026 0.000 1.102 166 I CA 0.511 61.865 61.300 0.090 0.000 1.385 166 I CB -0.712 37.348 38.000 0.100 0.000 1.064 166 I HN -0.106 nan 8.210 nan 0.000 0.414 167 A N 0.074 122.883 122.820 -0.019 0.000 1.940 167 A HA -0.275 4.046 4.320 0.001 0.000 0.219 167 A C 2.350 179.903 177.584 -0.052 0.000 1.176 167 A CA 1.885 53.905 52.037 -0.030 0.000 0.631 167 A CB -0.582 18.391 19.000 -0.045 0.000 0.814 167 A HN 0.373 nan 8.150 nan 0.000 0.446 168 K N -1.349 118.976 120.400 -0.125 0.000 2.097 168 K HA -0.125 4.196 4.320 0.001 0.000 0.205 168 K C 1.991 178.515 176.600 -0.127 0.000 1.050 168 K CA 1.351 57.546 56.287 -0.153 0.000 0.938 168 K CB -0.255 32.111 32.500 -0.223 0.000 0.718 168 K HN 0.599 nan 8.250 nan 0.000 0.442 169 H N 0.702 119.778 119.070 0.009 0.000 2.357 169 H HA -0.039 4.517 4.556 0.000 0.000 0.301 169 H C 2.145 177.479 175.328 0.010 0.000 1.082 169 H CA 1.017 57.071 56.048 0.010 0.000 1.342 169 H CB -0.242 29.525 29.762 0.008 0.000 1.389 169 H HN 0.114 nan 8.280 nan 0.000 0.511 170 L N 0.042 121.342 121.223 0.128 0.000 2.046 170 L HA -0.172 4.168 4.340 0.001 0.000 0.208 170 L C 2.371 179.271 176.870 0.051 0.000 1.077 170 L CA 0.685 55.571 54.840 0.078 0.000 0.747 170 L CB -0.292 41.799 42.059 0.053 0.000 0.896 170 L HN 0.179 nan 8.230 nan 0.000 0.432 171 I N 0.047 120.635 120.570 0.031 0.000 2.133 171 I HA -0.243 3.927 4.170 0.001 0.000 0.238 171 I C 2.429 178.562 176.117 0.027 0.000 1.074 171 I CA 1.563 62.874 61.300 0.018 0.000 1.342 171 I CB -1.014 36.985 38.000 -0.002 0.000 1.053 171 I HN 0.234 nan 8.210 nan 0.000 0.404 172 E N 0.698 120.919 120.200 0.035 0.000 2.150 172 E HA -0.159 4.191 4.350 0.001 0.000 0.193 172 E C 1.837 178.469 176.600 0.053 0.000 0.985 172 E CA 0.971 57.396 56.400 0.042 0.000 0.814 172 E CB 0.050 29.780 29.700 0.050 0.000 0.752 172 E HN 0.389 nan 8.360 nan 0.000 0.466 173 K N -0.071 120.370 120.400 0.069 0.000 2.404 173 K HA 0.117 4.438 4.320 0.001 0.000 0.194 173 K C -0.310 176.315 176.600 0.042 0.000 1.023 173 K CA 0.071 56.391 56.287 0.056 0.000 1.094 173 K CB 0.497 33.034 32.500 0.062 0.000 0.841 173 K HN -0.015 nan 8.250 nan 0.000 0.523 174 Q N 0.868 120.692 119.800 0.039 0.000 2.464 174 Q HA -0.171 4.169 4.340 0.001 0.000 0.304 174 Q C -0.648 175.371 176.000 0.031 0.000 1.401 174 Q CA 0.626 56.446 55.803 0.029 0.000 0.806 174 Q CB -1.879 26.872 28.738 0.023 0.000 1.134 174 Q HN 0.530 nan 8.270 nan 0.000 0.411 175 I N -4.436 116.157 120.570 0.038 0.000 2.934 175 I HA 0.459 4.629 4.170 0.001 0.000 0.306 175 I C 0.260 176.402 176.117 0.042 0.000 1.110 175 I CA -1.170 60.155 61.300 0.041 0.000 1.019 175 I CB 1.910 39.940 38.000 0.051 0.000 1.227 175 I HN -0.249 nan 8.210 nan 0.000 0.434 176 D N 2.200 122.624 120.400 0.040 0.000 2.240 176 D HA 0.287 4.928 4.640 0.001 0.000 0.206 176 D C 0.530 176.863 176.300 0.054 0.000 0.963 176 D CA 0.938 54.958 54.000 0.035 0.000 0.863 176 D CB 0.686 41.495 40.800 0.015 0.000 0.973 176 D HN 0.679 nan 8.370 nan 0.000 0.501 177 A N 0.288 123.161 122.820 0.089 0.000 2.486 177 A HA 0.630 4.951 4.320 0.001 0.000 0.300 177 A C -1.184 176.505 177.584 0.175 0.000 1.048 177 A CA -0.627 51.495 52.037 0.141 0.000 0.696 177 A CB 1.291 20.392 19.000 0.169 0.000 1.278 177 A HN 0.019 nan 8.150 nan 0.000 0.405 178 L N 2.561 123.870 121.223 0.143 0.000 2.322 178 L HA 0.501 4.841 4.340 0.001 0.000 0.279 178 L C -2.256 174.609 176.870 -0.009 0.000 1.036 178 L CA -2.122 52.745 54.840 0.045 0.000 0.807 178 L CB 1.971 44.033 42.059 0.005 0.000 1.226 178 L HN 0.465 nan 8.230 nan 0.000 0.433 179 P HA 0.130 nan 4.420 nan 0.000 0.275 179 P C -0.720 176.421 177.300 -0.265 0.000 1.227 179 P CA -0.276 62.436 63.100 -0.646 0.000 0.781 179 P CB 1.247 32.276 31.700 -1.118 0.000 0.906 180 V N 4.431 124.260 119.914 -0.142 0.000 2.394 180 V HA 0.336 4.457 4.120 0.001 0.000 0.282 180 V C 0.731 176.730 176.094 -0.158 0.000 1.031 180 V CA -0.421 61.804 62.300 -0.125 0.000 0.881 180 V CB 0.530 32.322 31.823 -0.051 0.000 0.982 180 V HN 0.448 nan 8.190 nan 0.000 0.451 181 I N 1.720 122.150 120.570 -0.234 0.000 2.910 181 I HA 0.751 4.921 4.170 0.001 0.000 0.310 181 I C -0.521 175.458 176.117 -0.231 0.000 1.043 181 I CA -0.955 60.191 61.300 -0.258 0.000 1.053 181 I CB 1.776 39.495 38.000 -0.468 0.000 1.242 181 I HN 0.508 nan 8.210 nan 0.000 0.452 182 K N 1.723 122.025 120.400 -0.164 0.000 2.376 182 K HA 0.292 4.613 4.320 0.001 0.000 0.257 182 K C -1.183 175.366 176.600 -0.084 0.000 0.939 182 K CA -0.515 55.703 56.287 -0.115 0.000 0.809 182 K CB 1.246 33.712 32.500 -0.056 0.000 1.121 182 K HN 0.732 nan 8.250 nan 0.000 0.425 183 D N 3.902 124.257 120.400 -0.076 0.000 2.416 183 D HA 0.005 4.646 4.640 0.001 0.000 0.240 183 D C -0.017 176.309 176.300 0.042 0.000 1.250 183 D CA 0.445 54.461 54.000 0.027 0.000 0.967 183 D CB 0.766 41.581 40.800 0.026 0.000 1.059 183 D HN 0.616 nan 8.370 nan 0.000 0.512 184 T N -0.417 114.174 114.554 0.061 0.000 2.897 184 T HA 0.181 4.531 4.350 0.001 0.000 0.278 184 T C 0.618 175.345 174.700 0.045 0.000 0.981 184 T CA -0.838 61.287 62.100 0.041 0.000 0.973 184 T CB 1.195 70.084 68.868 0.035 0.000 1.092 184 T HN -0.072 nan 8.240 nan 0.000 0.543 185 D N 0.017 120.434 120.400 0.029 0.000 2.494 185 D HA 0.217 4.857 4.640 0.001 0.000 0.249 185 D C 0.861 177.173 176.300 0.021 0.000 1.223 185 D CA 0.326 54.339 54.000 0.022 0.000 0.865 185 D CB -0.002 40.807 40.800 0.014 0.000 0.974 185 D HN 0.540 nan 8.370 nan 0.000 0.491 186 K N -0.906 119.512 120.400 0.029 0.000 2.544 186 K HA 0.376 4.696 4.320 0.001 0.000 0.213 186 K C 0.784 177.400 176.600 0.027 0.000 1.392 186 K CA 0.091 56.393 56.287 0.025 0.000 0.980 186 K CB 1.741 34.258 32.500 0.029 0.000 1.177 186 K HN 0.188 nan 8.250 nan 0.000 0.570 187 G N 0.903 109.737 108.800 0.057 0.000 2.316 187 G HA2 -0.085 3.876 3.960 0.001 0.000 0.349 187 G HA3 -0.085 3.876 3.960 0.001 0.000 0.349 187 G C -1.553 173.489 174.900 0.236 0.000 1.274 187 G CA -1.080 44.065 45.100 0.073 0.000 1.018 187 G HN -0.047 nan 8.290 nan 0.000 0.486 188 F N 2.623 122.555 119.950 -0.030 0.000 2.502 188 F HA 0.304 4.831 4.527 0.000 0.000 0.361 188 F C 1.334 177.115 175.800 -0.032 0.000 1.157 188 F CA -0.220 57.757 58.000 -0.040 0.000 1.096 188 F CB -0.225 38.740 39.000 -0.059 0.000 1.141 188 F HN 0.282 nan 8.300 nan 0.000 0.579 189 E N 2.169 122.449 120.200 0.134 0.000 2.283 189 E HA 0.303 4.653 4.350 0.001 0.000 0.278 189 E C -0.616 175.997 176.600 0.023 0.000 1.027 189 E CA -0.693 55.748 56.400 0.069 0.000 0.843 189 E CB 2.110 31.839 29.700 0.047 0.000 1.062 189 E HN 0.167 nan 8.360 nan 0.000 0.401 190 V N 5.092 125.025 119.914 0.032 0.000 2.488 190 V HA 0.081 4.201 4.120 0.001 0.000 0.277 190 V C 0.941 177.050 176.094 0.026 0.000 1.046 190 V CA 0.253 62.559 62.300 0.011 0.000 0.986 190 V CB 0.439 32.300 31.823 0.062 0.000 0.989 190 V HN 0.645 nan 8.190 nan 0.000 0.475 191 I N 1.722 122.293 120.570 0.002 0.000 4.338 191 I HA 0.764 4.934 4.170 0.001 0.000 0.329 191 I C 0.522 176.655 176.117 0.027 0.000 1.378 191 I CA -0.013 61.294 61.300 0.011 0.000 1.170 191 I CB 0.791 38.783 38.000 -0.014 0.000 1.206 191 I HN 0.633 nan 8.210 nan 0.000 0.432 192 G N 1.845 110.678 108.800 0.054 0.000 2.451 192 G HA2 0.563 4.523 3.960 0.001 0.000 0.292 192 G HA3 0.563 4.523 3.960 0.001 0.000 0.292 192 G C -1.702 173.300 174.900 0.171 0.000 1.427 192 G CA -1.045 44.104 45.100 0.081 0.000 0.792 192 G HN 0.414 nan 8.290 nan 0.000 0.498 193 R N -1.521 119.088 120.500 0.182 0.000 2.854 193 R HA 0.857 5.198 4.340 0.001 0.000 0.271 193 R C -1.882 174.502 176.300 0.141 0.000 0.994 193 R CA -1.006 55.247 56.100 0.255 0.000 0.945 193 R CB 2.440 32.912 30.300 0.287 0.000 1.194 193 R HN 0.941 nan 8.270 nan 0.000 0.476 194 V N 1.810 121.807 119.914 0.138 0.000 2.569 194 V HA 0.562 4.682 4.120 0.001 0.000 0.301 194 V C -0.862 175.290 176.094 0.097 0.000 1.044 194 V CA 0.068 62.429 62.300 0.101 0.000 0.874 194 V CB 1.945 33.820 31.823 0.086 0.000 1.002 194 V HN 1.114 nan 8.190 nan 0.000 0.424 195 T N 2.609 117.208 114.554 0.074 0.000 2.858 195 T HA 0.485 4.835 4.350 0.001 0.000 0.285 195 T C 0.776 175.497 174.700 0.036 0.000 1.052 195 T CA -0.491 61.642 62.100 0.056 0.000 1.009 195 T CB 1.854 70.745 68.868 0.038 0.000 1.241 195 T HN 0.573 nan 8.240 nan 0.000 0.542 196 K N 0.003 120.417 120.400 0.025 0.000 2.280 196 K HA -0.062 4.258 4.320 0.001 0.000 0.202 196 K C 2.123 178.728 176.600 0.007 0.000 1.047 196 K CA 1.616 57.910 56.287 0.012 0.000 0.942 196 K CB -0.507 31.998 32.500 0.008 0.000 0.739 196 K HN 0.603 nan 8.250 nan 0.000 0.457 197 T N 1.167 115.727 114.554 0.011 0.000 2.701 197 T HA -0.113 4.237 4.350 0.001 0.000 0.263 197 T C 1.436 176.149 174.700 0.021 0.000 1.040 197 T CA 1.682 63.788 62.100 0.011 0.000 1.147 197 T CB -0.347 68.526 68.868 0.009 0.000 0.865 197 T HN 0.319 nan 8.240 nan 0.000 0.426 198 N N 0.899 119.620 118.700 0.035 0.000 2.149 198 N HA -0.060 4.680 4.740 0.001 0.000 0.188 198 N C 1.884 177.404 175.510 0.017 0.000 1.019 198 N CA 1.141 54.224 53.050 0.055 0.000 0.857 198 N CB -0.231 38.305 38.487 0.082 0.000 0.997 198 N HN 0.196 nan 8.380 nan 0.000 0.426 199 M N 0.218 119.815 119.600 -0.005 0.000 2.086 199 M HA -0.066 4.414 4.480 0.001 0.000 0.261 199 M C 1.973 178.248 176.300 -0.042 0.000 1.067 199 M CA 1.468 56.743 55.300 -0.041 0.000 1.116 199 M CB -1.559 31.023 32.600 -0.029 0.000 1.348 199 M HN 0.128 nan 8.290 nan 0.000 0.407 200 T N 1.006 115.549 114.554 -0.019 0.000 2.699 200 T HA -0.178 4.172 4.350 0.001 0.000 0.268 200 T C 1.940 176.633 174.700 -0.012 0.000 1.036 200 T CA 1.530 63.621 62.100 -0.015 0.000 1.147 200 T CB -0.169 68.696 68.868 -0.005 0.000 0.862 200 T HN 0.396 nan 8.240 nan 0.000 0.446 201 K N 0.326 120.727 120.400 0.002 0.000 2.097 201 K HA 0.094 4.414 4.320 0.001 0.000 0.205 201 K C 2.191 178.794 176.600 0.004 0.000 1.050 201 K CA 0.942 57.240 56.287 0.019 0.000 0.938 201 K CB -0.238 32.293 32.500 0.052 0.000 0.718 201 K HN 0.330 nan 8.250 nan 0.000 0.442 202 I N 0.774 121.315 120.570 -0.049 0.000 2.394 202 I HA -0.243 3.928 4.170 0.001 0.000 0.251 202 I C 2.172 178.230 176.117 -0.098 0.000 1.136 202 I CA 0.553 61.766 61.300 -0.145 0.000 1.425 202 I CB -0.041 37.743 38.000 -0.359 0.000 1.079 202 I HN 0.103 nan 8.210 nan 0.000 0.425 203 L N 0.266 121.446 121.223 -0.071 0.000 2.044 203 L HA -0.115 4.225 4.340 0.001 0.000 0.205 203 L C 2.432 179.285 176.870 -0.029 0.000 1.075 203 L CA 1.671 56.479 54.840 -0.053 0.000 0.747 203 L CB -0.397 41.637 42.059 -0.042 0.000 0.903 203 L HN -0.035 nan 8.230 nan 0.000 0.435 204 V N -0.702 119.203 119.914 -0.016 0.000 2.324 204 V HA -0.324 3.796 4.120 0.001 0.000 0.250 204 V C 2.575 178.672 176.094 0.004 0.000 1.060 204 V CA 2.000 64.299 62.300 -0.003 0.000 1.042 204 V CB -1.092 30.734 31.823 0.005 0.000 0.650 204 V HN 0.513 nan 8.190 nan 0.000 0.450 205 S N 0.019 115.726 115.700 0.011 0.000 2.356 205 S HA -0.108 4.362 4.470 0.001 0.000 0.223 205 S C 1.912 176.521 174.600 0.015 0.000 1.032 205 S CA 1.489 59.706 58.200 0.028 0.000 1.005 205 S CB -0.417 62.824 63.200 0.069 0.000 0.867 205 S HN 0.485 nan 8.310 nan 0.000 0.449 206 L N 1.777 122.996 121.223 -0.007 0.000 2.127 206 L HA -0.131 4.210 4.340 0.001 0.000 0.211 206 L C 2.590 179.456 176.870 -0.007 0.000 1.089 206 L CA 1.424 56.257 54.840 -0.012 0.000 0.757 206 L CB -0.624 41.414 42.059 -0.034 0.000 0.899 206 L HN 0.446 nan 8.230 nan 0.000 0.434 207 S N -1.919 113.777 115.700 -0.006 0.000 2.501 207 S HA -0.008 4.462 4.470 0.001 0.000 0.220 207 S C 1.444 176.044 174.600 0.001 0.000 0.997 207 S CA 0.145 58.342 58.200 -0.005 0.000 0.919 207 S CB 0.057 63.252 63.200 -0.007 0.000 0.778 207 S HN 0.301 nan 8.310 nan 0.000 0.523 208 E N 1.838 122.041 120.200 0.005 0.000 2.451 208 E HA 0.187 4.537 4.350 0.001 0.000 0.194 208 E C 0.052 176.659 176.600 0.011 0.000 1.027 208 E CA -0.216 56.190 56.400 0.009 0.000 0.914 208 E CB -0.522 29.185 29.700 0.012 0.000 1.054 208 E HN 0.581 nan 8.360 nan 0.000 0.461 209 N N 1.857 120.563 118.700 0.010 0.000 2.707 209 N HA -0.235 4.505 4.740 0.001 0.000 0.253 209 N C -0.119 175.403 175.510 0.020 0.000 0.998 209 N CA 0.698 53.755 53.050 0.012 0.000 0.751 209 N CB -0.865 37.627 38.487 0.009 0.000 0.920 209 N HN 0.237 nan 8.380 nan 0.000 0.539 210 E N -0.529 119.688 120.200 0.029 0.000 2.476 210 E HA 0.223 4.574 4.350 0.001 0.000 0.196 210 E C 0.068 176.703 176.600 0.059 0.000 1.029 210 E CA 0.046 56.469 56.400 0.039 0.000 0.896 210 E CB 0.476 30.201 29.700 0.042 0.000 1.012 210 E HN 0.493 nan 8.360 nan 0.000 0.475 211 I N 1.625 122.232 120.570 0.061 0.000 2.433 211 I HA 0.494 4.664 4.170 0.001 0.000 0.292 211 I C -0.412 175.744 176.117 0.064 0.000 1.001 211 I CA -0.676 60.677 61.300 0.089 0.000 1.119 211 I CB 1.476 39.543 38.000 0.112 0.000 1.289 211 I HN -0.002 nan 8.210 nan 0.000 0.438 212 L N 0.000 121.264 121.223 0.068 0.000 2.949 212 L HA 0.000 4.340 4.340 0.001 0.000 0.249 212 L CA 0.000 54.877 54.840 0.062 0.000 0.813 212 L CB 0.000 42.083 42.059 0.040 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502