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 3fv6_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 -0.019 0.000 1.109 68 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 68 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 69 Q N 1.907 121.695 119.800 -0.020 0.000 2.133 69 Q HA 0.020 4.360 4.340 0.000 0.000 0.208 69 Q C 2.041 178.024 176.000 -0.028 0.000 0.991 69 Q CA 2.521 58.310 55.803 -0.024 0.000 0.867 69 Q CB -1.024 27.700 28.738 -0.023 0.000 0.911 69 Q HN 0.816 nan 8.270 nan 0.000 0.417 70 L N -0.707 120.502 121.223 -0.023 0.000 2.017 70 L HA -0.175 4.165 4.340 0.000 0.000 0.208 70 L C 2.255 179.110 176.870 -0.025 0.000 1.073 70 L CA 0.909 55.735 54.840 -0.023 0.000 0.745 70 L CB -0.928 41.121 42.059 -0.017 0.000 0.894 70 L HN 0.235 nan 8.230 nan 0.000 0.432 71 L N 0.761 121.971 121.223 -0.022 0.000 2.013 71 L HA -0.205 4.135 4.340 0.000 0.000 0.212 71 L C 2.702 179.554 176.870 -0.030 0.000 1.073 71 L CA 2.123 56.950 54.840 -0.022 0.000 0.753 71 L CB -0.895 41.153 42.059 -0.018 0.000 0.890 71 L HN 0.208 nan 8.230 nan 0.000 0.432 72 A N -1.099 121.700 122.820 -0.034 0.000 1.940 72 A HA -0.224 4.096 4.320 0.000 0.000 0.219 72 A C 1.979 179.528 177.584 -0.058 0.000 1.176 72 A CA 1.907 53.918 52.037 -0.044 0.000 0.631 72 A CB -0.783 18.192 19.000 -0.041 0.000 0.814 72 A HN 0.561 nan 8.150 nan 0.000 0.446 73 D N -0.276 120.090 120.400 -0.056 0.000 2.144 73 D HA -0.082 4.558 4.640 0.000 0.000 0.200 73 D C 1.922 178.173 176.300 -0.081 0.000 0.978 73 D CA 1.116 55.072 54.000 -0.073 0.000 0.833 73 D CB -0.227 40.538 40.800 -0.058 0.000 0.961 73 D HN 0.486 nan 8.370 nan 0.000 0.470 74 K N 0.360 120.729 120.400 -0.052 0.000 2.026 74 K HA -0.070 4.250 4.320 0.000 0.000 0.208 74 K C 2.321 178.897 176.600 -0.040 0.000 1.048 74 K CA 0.604 56.869 56.287 -0.036 0.000 0.929 74 K CB -0.232 32.258 32.500 -0.016 0.000 0.713 74 K HN 0.145 nan 8.250 nan 0.000 0.439 75 L N 1.124 122.318 121.223 -0.047 0.000 2.079 75 L HA -0.210 4.130 4.340 0.000 0.000 0.210 75 L C 2.049 178.879 176.870 -0.065 0.000 1.081 75 L CA 1.393 56.204 54.840 -0.049 0.000 0.752 75 L CB -0.245 41.781 42.059 -0.055 0.000 0.896 75 L HN 0.123 nan 8.230 nan 0.000 0.433 76 K N -0.593 119.740 120.400 -0.112 0.000 2.486 76 K HA -0.094 4.226 4.320 0.000 0.000 0.194 76 K C 1.584 177.969 176.600 -0.357 0.000 1.033 76 K CA 0.404 56.577 56.287 -0.189 0.000 1.004 76 K CB 0.199 32.569 32.500 -0.217 0.000 0.798 76 K HN 0.004 nan 8.250 nan 0.000 0.495 77 K N 0.358 120.636 120.400 -0.203 0.000 2.352 77 K HA 0.165 4.485 4.320 0.000 0.000 0.194 77 K C 0.170 176.917 176.600 0.246 0.000 1.038 77 K CA 0.131 56.357 56.287 -0.101 0.000 1.023 77 K CB 0.183 32.662 32.500 -0.035 0.000 0.840 77 K HN 0.012 nan 8.250 nan 0.000 0.519 78 L N 1.958 123.291 121.223 0.183 0.000 2.525 78 L HA -0.039 4.301 4.340 0.000 0.000 0.278 78 L C 0.247 177.328 176.870 0.351 0.000 1.218 78 L CA 0.498 55.496 54.840 0.263 0.000 0.878 78 L CB 0.212 42.359 42.059 0.147 0.000 1.127 78 L HN 0.148 nan 8.230 nan 0.000 0.492 79 Q N 1.234 121.251 119.800 0.363 0.000 2.348 79 Q HA 0.260 4.600 4.340 0.000 0.000 0.271 79 Q C 0.799 176.961 176.000 0.270 0.000 1.067 79 Q CA -0.839 55.102 55.803 0.230 0.000 0.839 79 Q CB 2.438 31.218 28.738 0.069 0.000 1.354 79 Q HN 0.399 nan 8.270 nan 0.000 0.447 80 V N 1.956 121.963 119.914 0.156 0.000 2.282 80 V HA -0.375 3.745 4.120 0.000 0.000 0.249 80 V C 2.141 178.283 176.094 0.080 0.000 1.057 80 V CA 2.569 64.956 62.300 0.145 0.000 1.032 80 V CB -0.774 31.080 31.823 0.051 0.000 0.645 80 V HN 0.842 nan 8.190 nan 0.000 0.447 81 K N 0.201 120.600 120.400 -0.001 0.000 2.189 81 K HA -0.278 4.042 4.320 0.000 0.000 0.207 81 K C 1.303 177.811 176.600 -0.154 0.000 1.046 81 K CA 2.343 58.593 56.287 -0.062 0.000 0.928 81 K CB -0.480 31.979 32.500 -0.070 0.000 0.720 81 K HN 0.411 nan 8.250 nan 0.000 0.458 82 D N -0.346 119.878 120.400 -0.293 0.000 2.340 82 D HA 0.039 4.679 4.640 0.000 0.000 0.220 82 D C -0.312 175.324 176.300 -1.107 0.000 1.039 82 D CA 0.572 54.104 54.000 -0.781 0.000 0.866 82 D CB 0.189 40.341 40.800 -1.080 0.000 0.913 82 D HN 0.329 nan 8.370 nan 0.000 0.523 83 F N 0.620 120.576 119.950 0.010 0.000 2.520 83 F HA 0.272 4.799 4.527 0.000 0.000 0.371 83 F C 0.375 176.183 175.800 0.014 0.000 1.540 83 F CA -0.749 57.259 58.000 0.013 0.000 1.091 83 F CB 0.231 39.242 39.000 0.017 0.000 1.488 83 F HN -0.404 nan 8.300 nan 0.000 0.538 84 Q N 0.427 120.277 119.800 0.084 0.000 2.204 84 Q HA 0.752 5.092 4.340 0.000 0.000 0.254 84 Q C -0.224 175.810 176.000 0.057 0.000 0.981 84 Q CA -0.653 55.191 55.803 0.067 0.000 0.897 84 Q CB 2.427 31.181 28.738 0.027 0.000 1.273 84 Q HN 0.311 nan 8.270 nan 0.000 0.464 85 S N 0.328 116.063 115.700 0.059 0.000 2.798 85 S HA 0.494 4.964 4.470 0.000 0.000 0.312 85 S C -0.459 174.166 174.600 0.041 0.000 1.122 85 S CA -0.743 57.481 58.200 0.041 0.000 0.949 85 S CB 0.696 63.915 63.200 0.032 0.000 1.235 85 S HN 0.408 nan 8.310 nan 0.000 0.552 86 I N 3.957 124.539 120.570 0.020 0.000 2.471 86 I HA 0.256 4.426 4.170 0.000 0.000 0.286 86 I C -1.958 174.167 176.117 0.013 0.000 1.079 86 I CA -2.420 58.890 61.300 0.016 0.000 1.398 86 I CB -0.127 37.872 38.000 -0.002 0.000 1.403 86 I HN 0.338 nan 8.210 nan 0.000 0.530 87 P HA 0.277 nan 4.420 nan 0.000 0.281 87 P C -0.847 176.426 177.300 -0.044 0.000 1.249 87 P CA -0.329 62.807 63.100 0.060 0.000 0.810 87 P CB 1.756 33.627 31.700 0.285 0.000 1.008 88 V N 2.627 122.421 119.914 -0.201 0.000 2.487 88 V HA 0.341 4.461 4.120 0.000 0.000 0.298 88 V C 0.405 176.436 176.094 -0.105 0.000 1.028 88 V CA -0.721 61.494 62.300 -0.140 0.000 0.860 88 V CB 1.824 33.538 31.823 -0.182 0.000 0.991 88 V HN 0.495 nan 8.190 nan 0.000 0.427 89 V N 4.703 124.617 119.914 0.001 0.000 2.715 89 V HA 0.826 4.946 4.120 0.000 0.000 0.310 89 V C -0.495 175.630 176.094 0.051 0.000 1.054 89 V CA -0.681 61.658 62.300 0.064 0.000 0.928 89 V CB 1.776 33.667 31.823 0.113 0.000 1.007 89 V HN 0.854 nan 8.190 nan 0.000 0.437 90 I N 0.337 120.948 120.570 0.068 0.000 2.828 90 I HA 0.580 4.750 4.170 0.000 0.000 0.302 90 I C -0.326 175.861 176.117 0.117 0.000 1.101 90 I CA -0.749 60.599 61.300 0.081 0.000 1.031 90 I CB 2.163 40.195 38.000 0.053 0.000 1.231 90 I HN 0.956 nan 8.210 nan 0.000 0.427 91 H N 4.050 123.148 119.070 0.047 0.000 2.615 91 H HA 0.123 4.679 4.556 0.000 0.000 0.363 91 H C 0.425 175.793 175.328 0.068 0.000 1.148 91 H CA 0.576 56.657 56.048 0.055 0.000 1.401 91 H CB 1.740 31.531 29.762 0.048 0.000 1.461 91 H HN 0.901 nan 8.280 nan 0.000 0.588 92 E N 2.208 122.121 120.200 -0.478 0.000 2.409 92 E HA -0.121 4.229 4.350 0.000 0.000 0.198 92 E C 0.530 177.191 176.600 0.102 0.000 1.024 92 E CA 0.590 56.906 56.400 -0.141 0.000 0.861 92 E CB 0.187 29.796 29.700 -0.150 0.000 0.788 92 E HN 0.441 nan 8.360 nan 0.000 0.521 93 N N 0.763 119.628 118.700 0.276 0.000 2.280 93 N HA 0.067 4.807 4.740 0.000 0.000 0.192 93 N C -0.361 175.274 175.510 0.208 0.000 1.109 93 N CA 0.026 53.277 53.050 0.336 0.000 0.855 93 N CB 0.778 39.513 38.487 0.412 0.000 0.974 93 N HN 0.009 nan 8.380 nan 0.000 0.482 94 V N 2.196 122.223 119.914 0.188 0.000 2.740 94 V HA -0.022 4.098 4.120 0.000 0.000 0.303 94 V C 0.995 177.127 176.094 0.064 0.000 1.054 94 V CA -0.367 62.001 62.300 0.113 0.000 1.106 94 V CB 0.925 32.811 31.823 0.105 0.000 0.957 94 V HN 0.282 nan 8.190 nan 0.000 0.486 95 S N 4.048 119.787 115.700 0.066 0.000 2.584 95 S HA 0.134 4.604 4.470 0.000 0.000 0.270 95 S C 1.119 175.755 174.600 0.061 0.000 1.346 95 S CA -0.439 57.796 58.200 0.058 0.000 1.018 95 S CB 1.201 64.456 63.200 0.092 0.000 0.899 95 S HN 0.406 nan 8.310 nan 0.000 0.542 96 V N 1.568 121.513 119.914 0.051 0.000 2.324 96 V HA -0.195 3.925 4.120 0.000 0.000 0.250 96 V C 1.998 178.152 176.094 0.100 0.000 1.060 96 V CA 2.373 64.707 62.300 0.058 0.000 1.042 96 V CB -1.508 30.344 31.823 0.049 0.000 0.650 96 V HN 0.950 nan 8.190 nan 0.000 0.450 97 Y N 1.358 121.667 120.300 0.014 0.000 2.181 97 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 97 Y C 2.381 178.300 175.900 0.032 0.000 1.146 97 Y CA 2.028 60.142 58.100 0.023 0.000 1.164 97 Y CB -0.299 38.169 38.460 0.012 0.000 0.982 97 Y HN 0.316 nan 8.280 nan 0.000 0.515 98 D N -0.096 120.358 120.400 0.090 0.000 2.144 98 D HA -0.138 4.502 4.640 0.000 0.000 0.200 98 D C 2.264 178.541 176.300 -0.039 0.000 0.978 98 D CA 1.350 55.355 54.000 0.009 0.000 0.833 98 D CB -0.499 40.344 40.800 0.073 0.000 0.961 98 D HN 0.477 nan 8.370 nan 0.000 0.470 99 A N 0.704 123.518 122.820 -0.010 0.000 1.930 99 A HA -0.118 4.203 4.320 0.000 0.000 0.217 99 A C 2.349 179.910 177.584 -0.037 0.000 1.175 99 A CA 0.750 52.776 52.037 -0.017 0.000 0.627 99 A CB -0.646 18.353 19.000 -0.002 0.000 0.815 99 A HN 0.180 nan 8.150 nan 0.000 0.443 100 I N -0.669 119.872 120.570 -0.049 0.000 2.226 100 I HA -0.332 3.838 4.170 0.000 0.000 0.245 100 I C 2.514 178.658 176.117 0.044 0.000 1.100 100 I CA 1.065 62.365 61.300 -0.000 0.000 1.374 100 I CB -0.478 37.524 38.000 0.003 0.000 1.057 100 I HN 0.382 nan 8.210 nan 0.000 0.413 101 C N 0.308 119.528 119.300 -0.133 0.000 2.413 101 C HA -0.194 4.266 4.460 0.000 0.000 0.276 101 C C 3.035 178.029 174.990 0.007 0.000 1.236 101 C CA 1.724 60.681 59.018 -0.102 0.000 1.735 101 C CB -1.183 26.432 27.740 -0.209 0.000 2.031 101 C HN 0.510 nan 8.230 nan 0.000 0.474 102 T N 0.830 115.371 114.554 -0.021 0.000 2.720 102 T HA -0.281 4.069 4.350 0.000 0.000 0.268 102 T C 1.756 176.435 174.700 -0.036 0.000 1.037 102 T CA 1.983 64.071 62.100 -0.020 0.000 1.144 102 T CB -0.385 68.467 68.868 -0.026 0.000 0.864 102 T HN 0.652 nan 8.240 nan 0.000 0.444 103 M N -0.053 119.510 119.600 -0.061 0.000 2.117 103 M HA -0.070 4.410 4.480 0.000 0.000 0.262 103 M C 1.662 177.823 176.300 -0.231 0.000 1.065 103 M CA 1.796 56.996 55.300 -0.167 0.000 1.114 103 M CB -0.262 32.202 32.600 -0.227 0.000 1.361 103 M HN 0.196 nan 8.290 nan 0.000 0.408 104 F N -0.085 119.819 119.950 -0.076 0.000 2.163 104 F HA -0.162 4.366 4.527 0.000 0.000 0.297 104 F C 2.042 177.810 175.800 -0.053 0.000 1.094 104 F CA 1.018 58.981 58.000 -0.063 0.000 1.290 104 F CB -0.776 38.183 39.000 -0.068 0.000 1.017 104 F HN 0.174 nan 8.300 nan 0.000 0.483 105 L N 0.421 121.716 121.223 0.120 0.000 1.989 105 L HA -0.189 4.151 4.340 0.000 0.000 0.211 105 L C 2.177 179.054 176.870 0.012 0.000 1.071 105 L CA 1.974 56.845 54.840 0.052 0.000 0.749 105 L CB -0.847 41.229 42.059 0.028 0.000 0.890 105 L HN 0.049 nan 8.230 nan 0.000 0.431 106 E N -0.664 119.523 120.200 -0.022 0.000 2.285 106 E HA -0.119 4.232 4.350 0.000 0.000 0.194 106 E C 0.300 176.864 176.600 -0.061 0.000 0.997 106 E CA 0.738 57.111 56.400 -0.045 0.000 0.845 106 E CB -0.340 29.320 29.700 -0.068 0.000 0.782 106 E HN 0.556 nan 8.360 nan 0.000 0.491 107 D N 0.080 120.430 120.400 -0.084 0.000 2.828 107 D HA -0.149 4.492 4.640 0.000 0.000 0.241 107 D C -0.738 175.486 176.300 -0.126 0.000 1.142 107 D CA 0.709 54.644 54.000 -0.110 0.000 0.755 107 D CB -1.194 39.575 40.800 -0.052 0.000 1.014 107 D HN 0.054 nan 8.370 nan 0.000 0.420 108 V N -2.106 117.707 119.914 -0.169 0.000 3.141 108 V HA 0.992 5.113 4.120 0.000 0.000 0.312 108 V C 1.257 177.234 176.094 -0.195 0.000 1.157 108 V CA -0.054 62.149 62.300 -0.162 0.000 1.041 108 V CB 1.895 33.618 31.823 -0.167 0.000 1.071 108 V HN 0.178 nan 8.190 nan 0.000 0.441 109 G N -0.163 108.537 108.800 -0.166 0.000 3.159 109 G HA2 0.471 4.431 3.960 0.000 0.000 0.232 109 G HA3 0.471 4.431 3.960 0.000 0.000 0.232 109 G C 0.294 175.109 174.900 -0.143 0.000 1.116 109 G CA 0.548 45.554 45.100 -0.156 0.000 0.767 109 G HN 0.850 nan 8.290 nan 0.000 0.547 110 T N 0.878 115.323 114.554 -0.182 0.000 2.991 110 T HA 0.553 4.903 4.350 0.000 0.000 0.303 110 T C -0.819 173.661 174.700 -0.367 0.000 1.015 110 T CA -0.386 61.596 62.100 -0.197 0.000 1.007 110 T CB 2.204 70.990 68.868 -0.136 0.000 1.034 110 T HN -0.038 nan 8.240 nan 0.000 0.446 111 L N 2.991 124.057 121.223 -0.263 0.000 2.325 111 L HA 0.659 4.999 4.340 0.000 0.000 0.278 111 L C -0.988 175.809 176.870 -0.122 0.000 1.023 111 L CA -1.026 53.650 54.840 -0.273 0.000 0.811 111 L CB 1.080 43.070 42.059 -0.116 0.000 1.249 111 L HN 0.510 nan 8.230 nan 0.000 0.431 112 F N 1.987 121.936 119.950 -0.003 0.000 2.404 112 F HA 0.427 4.954 4.527 0.000 0.000 0.354 112 F C 0.202 176.006 175.800 0.007 0.000 1.122 112 F CA -1.148 56.854 58.000 0.004 0.000 1.080 112 F CB 1.376 40.379 39.000 0.006 0.000 1.131 112 F HN -0.036 nan 8.300 nan 0.000 0.471 113 V N 4.753 124.783 119.914 0.194 0.000 2.439 113 V HA 0.636 4.756 4.120 0.000 0.000 0.282 113 V C -0.029 176.101 176.094 0.060 0.000 1.039 113 V CA -0.772 61.584 62.300 0.094 0.000 0.913 113 V CB 1.352 33.210 31.823 0.058 0.000 0.983 113 V HN 0.618 nan 8.190 nan 0.000 0.460 114 V N 1.277 121.205 119.914 0.024 0.000 2.960 114 V HA 0.825 4.945 4.120 0.000 0.000 0.315 114 V C -0.490 175.541 176.094 -0.105 0.000 1.087 114 V CA -0.841 61.459 62.300 0.001 0.000 0.982 114 V CB 2.102 33.958 31.823 0.056 0.000 1.039 114 V HN 0.838 nan 8.190 nan 0.000 0.437 115 D N 1.711 122.062 120.400 -0.081 0.000 2.466 115 D HA 0.269 4.909 4.640 0.000 0.000 0.262 115 D C 1.065 177.380 176.300 0.025 0.000 1.177 115 D CA -0.609 53.313 54.000 -0.131 0.000 1.035 115 D CB 0.842 41.595 40.800 -0.079 0.000 1.105 115 D HN 0.568 nan 8.370 nan 0.000 0.551 116 R N -0.425 120.151 120.500 0.126 0.000 2.174 116 R HA -0.215 4.125 4.340 0.000 0.000 0.253 116 R C 0.625 176.995 176.300 0.117 0.000 1.165 116 R CA 2.093 58.324 56.100 0.218 0.000 0.984 116 R CB -0.504 29.889 30.300 0.156 0.000 0.873 116 R HN 0.556 nan 8.270 nan 0.000 0.456 117 D N -1.617 118.825 120.400 0.069 0.000 2.340 117 D HA 0.294 4.934 4.640 0.000 0.000 0.217 117 D C -0.017 176.313 176.300 0.049 0.000 1.081 117 D CA 0.790 54.818 54.000 0.047 0.000 0.842 117 D CB 0.672 41.487 40.800 0.025 0.000 0.934 117 D HN 0.342 nan 8.370 nan 0.000 0.511 118 A N -0.592 122.267 122.820 0.065 0.000 2.905 118 A HA -0.191 4.129 4.320 0.000 0.000 0.260 118 A C 0.295 177.911 177.584 0.052 0.000 1.398 118 A CA 0.353 52.429 52.037 0.064 0.000 0.840 118 A CB -2.143 16.893 19.000 0.060 0.000 1.059 118 A HN 0.178 nan 8.150 nan 0.000 0.647 119 V N 0.381 120.317 119.914 0.037 0.000 2.481 119 V HA 0.516 4.636 4.120 0.000 0.000 0.286 119 V C 0.738 176.850 176.094 0.029 0.000 1.042 119 V CA -0.132 62.188 62.300 0.033 0.000 0.928 119 V CB 1.534 33.358 31.823 0.003 0.000 0.986 119 V HN 0.770 nan 8.190 nan 0.000 0.462 120 L N 6.252 127.509 121.223 0.057 0.000 2.513 120 L HA 0.148 4.488 4.340 0.000 0.000 0.272 120 L C 0.845 177.724 176.870 0.016 0.000 1.187 120 L CA 0.949 55.819 54.840 0.050 0.000 0.895 120 L CB 1.044 43.150 42.059 0.077 0.000 1.147 120 L HN 0.632 nan 8.230 nan 0.000 0.483 121 V N 1.736 121.655 119.914 0.008 0.000 3.485 121 V HA 0.786 4.906 4.120 0.000 0.000 0.280 121 V C 0.527 176.627 176.094 0.009 0.000 1.495 121 V CA 0.457 62.750 62.300 -0.012 0.000 1.018 121 V CB -0.202 31.600 31.823 -0.034 0.000 0.818 121 V HN 0.987 nan 8.190 nan 0.000 0.436 122 G N 0.004 108.824 108.800 0.033 0.000 2.451 122 G HA2 0.588 4.548 3.960 0.000 0.000 0.292 122 G HA3 0.588 4.548 3.960 0.000 0.000 0.292 122 G C -1.560 173.396 174.900 0.094 0.000 1.427 122 G CA 0.108 45.238 45.100 0.050 0.000 0.792 122 G HN 1.230 nan 8.290 nan 0.000 0.498 123 V N -2.327 117.647 119.914 0.102 0.000 2.962 123 V HA 0.942 5.062 4.120 0.000 0.000 0.313 123 V C -1.399 174.756 176.094 0.102 0.000 1.099 123 V CA -1.249 61.148 62.300 0.163 0.000 0.971 123 V CB 1.937 33.877 31.823 0.194 0.000 1.028 123 V HN 1.113 nan 8.190 nan 0.000 0.430 124 L N 3.479 124.756 121.223 0.089 0.000 2.491 124 L HA 0.740 5.080 4.340 0.000 0.000 0.267 124 L C 0.165 177.039 176.870 0.007 0.000 0.971 124 L CA 0.267 55.129 54.840 0.036 0.000 0.857 124 L CB 1.853 43.925 42.059 0.020 0.000 1.226 124 L HN 1.203 nan 8.230 nan 0.000 0.408 125 S N 3.350 119.053 115.700 0.005 0.000 2.672 125 S HA 0.500 4.970 4.470 0.000 0.000 0.276 125 S C 1.180 175.759 174.600 -0.035 0.000 1.207 125 S CA -0.497 57.693 58.200 -0.017 0.000 1.002 125 S CB 1.554 64.755 63.200 0.000 0.000 0.998 125 S HN 0.716 nan 8.310 nan 0.000 0.542 126 R N 0.949 121.413 120.500 -0.060 0.000 2.117 126 R HA -0.162 4.179 4.340 0.000 0.000 0.243 126 R C 2.246 178.527 176.300 -0.030 0.000 1.143 126 R CA 1.895 57.954 56.100 -0.068 0.000 0.968 126 R CB -0.443 29.797 30.300 -0.100 0.000 0.863 126 R HN 0.853 nan 8.270 nan 0.000 0.444 127 K N 0.207 120.596 120.400 -0.018 0.000 2.074 127 K HA -0.193 4.127 4.320 0.000 0.000 0.209 127 K C 1.282 177.885 176.600 0.005 0.000 1.048 127 K CA 2.152 58.438 56.287 -0.003 0.000 0.926 127 K CB -0.061 32.440 32.500 0.001 0.000 0.713 127 K HN 0.219 nan 8.250 nan 0.000 0.444 128 D N 0.622 121.024 120.400 0.004 0.000 2.178 128 D HA -0.120 4.520 4.640 0.000 0.000 0.202 128 D C 2.004 178.312 176.300 0.013 0.000 0.974 128 D CA 0.909 54.915 54.000 0.011 0.000 0.841 128 D CB 0.007 40.814 40.800 0.012 0.000 0.953 128 D HN 0.276 nan 8.370 nan 0.000 0.478 129 L N 0.218 121.446 121.223 0.009 0.000 2.072 129 L HA -0.124 4.216 4.340 0.000 0.000 0.205 129 L C 2.357 179.247 176.870 0.033 0.000 1.079 129 L CA 0.305 55.157 54.840 0.019 0.000 0.752 129 L CB -0.231 41.833 42.059 0.009 0.000 0.906 129 L HN 0.058 nan 8.230 nan 0.000 0.436 130 L N 0.293 121.534 121.223 0.029 0.000 2.083 130 L HA -0.208 4.132 4.340 0.000 0.000 0.209 130 L C 2.688 179.577 176.870 0.032 0.000 1.083 130 L CA 1.683 56.545 54.840 0.037 0.000 0.752 130 L CB -0.653 41.423 42.059 0.030 0.000 0.899 130 L HN 0.139 nan 8.230 nan 0.000 0.433 131 R N -0.621 119.893 120.500 0.024 0.000 2.073 131 R HA -0.154 4.186 4.340 0.000 0.000 0.234 131 R C 2.195 178.510 176.300 0.024 0.000 1.134 131 R CA 1.556 57.669 56.100 0.021 0.000 0.952 131 R CB -0.448 29.862 30.300 0.017 0.000 0.850 131 R HN 0.456 nan 8.270 nan 0.000 0.433 132 A N 0.290 123.125 122.820 0.025 0.000 1.908 132 A HA -0.203 4.117 4.320 0.000 0.000 0.218 132 A C 2.204 179.810 177.584 0.037 0.000 1.181 132 A CA 2.067 54.121 52.037 0.028 0.000 0.627 132 A CB -0.819 18.198 19.000 0.028 0.000 0.818 132 A HN 0.615 nan 8.150 nan 0.000 0.445 133 S N -0.944 114.784 115.700 0.046 0.000 2.406 133 S HA -0.037 4.433 4.470 0.000 0.000 0.228 133 S C 1.366 175.992 174.600 0.043 0.000 1.020 133 S CA 1.245 59.480 58.200 0.057 0.000 0.965 133 S CB -0.327 62.918 63.200 0.074 0.000 0.798 133 S HN 0.323 nan 8.310 nan 0.000 0.488 134 I N 2.024 122.616 120.570 0.035 0.000 3.812 134 I HA 0.403 4.573 4.170 0.000 0.000 0.319 134 I C 0.951 177.081 176.117 0.022 0.000 1.353 134 I CA -0.666 60.650 61.300 0.028 0.000 1.170 134 I CB -0.445 37.571 38.000 0.026 0.000 1.057 134 I HN 0.401 nan 8.210 nan 0.000 0.411 135 G N -0.040 108.774 108.800 0.023 0.000 2.857 135 G HA2 0.380 4.340 3.960 0.000 0.000 0.217 135 G HA3 0.380 4.340 3.960 0.000 0.000 0.217 135 G C 0.068 174.978 174.900 0.016 0.000 1.357 135 G CA 0.107 45.218 45.100 0.018 0.000 1.033 135 G HN 0.216 nan 8.290 nan 0.000 0.571 136 Q N -0.788 119.019 119.800 0.012 0.000 2.093 136 Q HA 0.168 4.508 4.340 0.000 0.000 0.217 136 Q C -0.126 175.877 176.000 0.005 0.000 0.785 136 Q CA -0.031 55.777 55.803 0.008 0.000 1.038 136 Q CB -0.228 28.513 28.738 0.006 0.000 1.190 136 Q HN 0.615 nan 8.270 nan 0.000 0.468 137 Q N 0.889 120.693 119.800 0.007 0.000 2.260 137 Q HA 0.388 4.728 4.340 0.000 0.000 0.242 137 Q C -0.676 175.325 176.000 0.002 0.000 0.932 137 Q CA -0.524 55.281 55.803 0.004 0.000 0.891 137 Q CB 0.954 29.695 28.738 0.005 0.000 1.222 137 Q HN -0.047 nan 8.270 nan 0.000 0.453 138 E N 2.122 122.319 120.200 -0.005 0.000 1.795 138 E HA -0.014 4.336 4.350 0.000 0.000 0.261 138 E C 0.204 176.800 176.600 -0.007 0.000 1.238 138 E CA -0.034 56.358 56.400 -0.014 0.000 1.001 138 E CB -0.273 29.417 29.700 -0.018 0.000 1.065 138 E HN 0.674 nan 8.360 nan 0.000 0.418 139 L N 1.422 122.649 121.223 0.006 0.000 2.552 139 L HA 0.122 4.462 4.340 0.000 0.000 0.227 139 L C 1.354 178.262 176.870 0.063 0.000 1.146 139 L CA 0.597 55.462 54.840 0.042 0.000 0.858 139 L CB -0.160 41.945 42.059 0.076 0.000 0.969 139 L HN 0.234 nan 8.230 nan 0.000 0.451 140 T N -0.248 114.306 114.554 0.000 0.000 3.072 140 T HA -0.025 4.325 4.350 0.000 0.000 0.266 140 T C 1.868 176.570 174.700 0.002 0.000 1.127 140 T CA 1.464 63.550 62.100 -0.023 0.000 1.107 140 T CB 0.033 68.813 68.868 -0.146 0.000 0.910 140 T HN 0.511 nan 8.240 nan 0.000 0.513 141 S N -0.144 115.555 115.700 -0.000 0.000 2.502 141 S HA 0.201 4.671 4.470 0.000 0.000 0.228 141 S C 0.664 175.262 174.600 -0.003 0.000 1.061 141 S CA -0.163 58.037 58.200 -0.000 0.000 0.935 141 S CB 0.510 63.706 63.200 -0.006 0.000 0.809 141 S HN 0.167 nan 8.310 nan 0.000 0.510 142 V N 5.797 125.706 119.914 -0.009 0.000 2.415 142 V HA 0.199 4.319 4.120 0.000 0.000 0.267 142 V C -2.295 173.755 176.094 -0.074 0.000 1.042 142 V CA -1.691 60.586 62.300 -0.039 0.000 1.000 142 V CB 0.256 32.064 31.823 -0.025 0.000 1.015 142 V HN 0.218 nan 8.190 nan 0.000 0.478 143 P HA 0.084 nan 4.420 nan 0.000 0.272 143 P C 1.048 178.174 177.300 -0.290 0.000 1.223 143 P CA -0.110 62.854 63.100 -0.227 0.000 0.784 143 P CB 0.863 32.331 31.700 -0.388 0.000 0.923 144 V N -0.101 119.723 119.914 -0.151 0.000 2.759 144 V HA -0.237 3.883 4.120 0.000 0.000 0.256 144 V C 2.112 178.161 176.094 -0.074 0.000 1.080 144 V CA 2.039 64.292 62.300 -0.079 0.000 1.101 144 V CB -2.427 29.394 31.823 -0.004 0.000 0.698 144 V HN 0.641 nan 8.190 nan 0.000 0.477 145 H N 0.036 119.111 119.070 0.009 0.000 2.489 145 H HA -0.028 4.528 4.556 0.000 0.000 0.295 145 H C 1.893 177.225 175.328 0.007 0.000 1.082 145 H CA 1.848 57.895 56.048 -0.002 0.000 1.295 145 H CB -0.682 29.071 29.762 -0.014 0.000 1.380 145 H HN 0.378 nan 8.280 nan 0.000 0.548 146 I N 0.928 121.390 120.570 -0.180 0.000 2.439 146 I HA -0.107 4.063 4.170 0.000 0.000 0.251 146 I C 2.075 178.196 176.117 0.006 0.000 1.139 146 I CA 1.263 62.541 61.300 -0.037 0.000 1.438 146 I CB -0.445 37.496 38.000 -0.098 0.000 1.085 146 I HN 0.568 nan 8.210 nan 0.000 0.427 147 I N -2.101 118.463 120.570 -0.009 0.000 4.288 147 I HA 0.161 4.331 4.170 0.000 0.000 0.331 147 I C 1.210 177.339 176.117 0.020 0.000 1.322 147 I CA -0.261 61.044 61.300 0.008 0.000 1.149 147 I CB -0.001 38.001 38.000 0.002 0.000 1.112 147 I HN -0.088 nan 8.210 nan 0.000 0.403 148 M N 1.620 121.237 119.600 0.027 0.000 2.250 148 M HA 0.284 4.764 4.480 0.000 0.000 0.325 148 M C -0.112 176.211 176.300 0.038 0.000 1.084 148 M CA 0.556 55.877 55.300 0.036 0.000 1.161 148 M CB -0.072 32.556 32.600 0.047 0.000 1.481 148 M HN -0.031 nan 8.290 nan 0.000 0.449 149 T N 3.488 118.064 114.554 0.038 0.000 2.870 149 T HA 0.284 4.635 4.350 0.000 0.000 0.300 149 T C 0.212 174.931 174.700 0.032 0.000 0.989 149 T CA -0.219 61.901 62.100 0.033 0.000 1.139 149 T CB 0.256 69.145 68.868 0.034 0.000 0.920 149 T HN 0.601 nan 8.240 nan 0.000 0.537 150 R N 2.081 122.595 120.500 0.023 0.000 2.691 150 R HA 0.413 4.753 4.340 0.000 0.000 0.259 150 R C 0.554 176.856 176.300 0.004 0.000 1.048 150 R CA -1.073 55.036 56.100 0.014 0.000 1.086 150 R CB 0.497 30.803 30.300 0.010 0.000 1.166 150 R HN 0.393 nan 8.270 nan 0.000 0.526 151 M N 2.297 121.891 119.600 -0.009 0.000 3.131 151 M HA 0.158 4.638 4.480 0.000 0.000 0.213 151 M C -2.020 174.261 176.300 -0.032 0.000 1.307 151 M CA -1.381 53.906 55.300 -0.022 0.000 1.263 151 M CB -0.324 32.248 32.600 -0.046 0.000 1.419 151 M HN 0.394 nan 8.290 nan 0.000 0.446 152 P HA 0.231 nan 4.420 nan 0.000 0.219 152 P C 0.484 177.783 177.300 -0.001 0.000 1.129 152 P CA 0.508 63.600 63.100 -0.012 0.000 0.910 152 P CB 0.421 32.115 31.700 -0.010 0.000 0.853 153 N N 0.727 119.429 118.700 0.002 0.000 2.362 153 N HA 0.100 4.840 4.740 0.000 0.000 0.204 153 N C 0.219 175.732 175.510 0.005 0.000 1.166 153 N CA 0.131 53.184 53.050 0.006 0.000 0.831 153 N CB 0.156 38.648 38.487 0.010 0.000 1.008 153 N HN 0.335 nan 8.380 nan 0.000 0.472 154 I N -1.479 119.093 120.570 0.003 0.000 2.392 154 I HA 0.342 4.512 4.170 0.000 0.000 0.295 154 I C -0.272 175.829 176.117 -0.027 0.000 0.985 154 I CA -0.556 60.740 61.300 -0.006 0.000 1.221 154 I CB 1.537 39.537 38.000 0.000 0.000 1.366 154 I HN -0.316 nan 8.210 nan 0.000 0.467 155 T N 6.476 120.989 114.554 -0.069 0.000 2.744 155 T HA 0.473 4.823 4.350 0.000 0.000 0.291 155 T C 0.235 174.833 174.700 -0.169 0.000 0.957 155 T CA -0.523 61.490 62.100 -0.145 0.000 1.002 155 T CB 1.319 70.048 68.868 -0.232 0.000 0.919 155 T HN 0.599 nan 8.240 nan 0.000 0.468 156 V N 0.895 120.702 119.914 -0.178 0.000 3.193 156 V HA 0.944 5.064 4.120 0.000 0.000 0.320 156 V C 0.160 176.111 176.094 -0.238 0.000 1.112 156 V CA -1.091 61.067 62.300 -0.237 0.000 1.026 156 V CB 1.128 32.750 31.823 -0.335 0.000 1.128 156 V HN 1.139 nan 8.190 nan 0.000 0.452 157 C N 1.400 120.560 119.300 -0.233 0.000 3.285 157 C HA 0.917 5.377 4.460 0.000 0.000 0.320 157 C C -0.437 174.429 174.990 -0.206 0.000 1.411 157 C CA -0.906 58.004 59.018 -0.180 0.000 1.429 157 C CB 1.533 29.215 27.740 -0.097 0.000 1.812 157 C HN 1.151 nan 8.230 nan 0.000 0.454 158 R N 0.154 120.555 120.500 -0.164 0.000 2.787 158 R HA 0.561 4.901 4.340 0.000 0.000 0.271 158 R C 1.193 177.426 176.300 -0.111 0.000 0.993 158 R CA -0.769 55.238 56.100 -0.154 0.000 0.993 158 R CB 1.055 31.261 30.300 -0.157 0.000 1.155 158 R HN 0.684 nan 8.270 nan 0.000 0.486 159 R N 1.102 121.544 120.500 -0.097 0.000 2.170 159 R HA -0.196 4.144 4.340 0.000 0.000 0.242 159 R C 0.711 176.960 176.300 -0.085 0.000 1.145 159 R CA 1.707 57.764 56.100 -0.073 0.000 0.984 159 R CB -0.013 30.248 30.300 -0.065 0.000 0.869 159 R HN 0.603 nan 8.270 nan 0.000 0.455 160 E N 0.406 120.535 120.200 -0.118 0.000 2.427 160 E HA -0.013 4.337 4.350 0.000 0.000 0.196 160 E C 0.034 176.462 176.600 -0.287 0.000 1.028 160 E CA 0.305 56.604 56.400 -0.169 0.000 0.864 160 E CB -0.011 29.596 29.700 -0.154 0.000 0.813 160 E HN 0.200 nan 8.360 nan 0.000 0.514 161 D N 0.191 120.458 120.400 -0.222 0.000 2.362 161 D HA -0.028 4.612 4.640 0.000 0.000 0.238 161 D C -0.440 175.735 176.300 -0.209 0.000 1.212 161 D CA 0.284 54.138 54.000 -0.242 0.000 0.902 161 D CB 0.297 41.045 40.800 -0.087 0.000 1.180 161 D HN -0.005 nan 8.370 nan 0.000 0.445 162 Y N -0.255 120.068 120.300 0.039 0.000 2.323 162 Y HA 0.113 4.663 4.550 -0.000 0.000 0.331 162 Y C 1.682 177.603 175.900 0.036 0.000 1.092 162 Y CA -0.858 57.266 58.100 0.039 0.000 1.150 162 Y CB 1.115 39.588 38.460 0.020 0.000 1.200 162 Y HN 0.100 nan 8.280 nan 0.000 0.472 163 V N -0.096 119.939 119.914 0.203 0.000 2.490 163 V HA -0.254 3.866 4.120 0.000 0.000 0.250 163 V C 1.778 177.899 176.094 0.045 0.000 1.061 163 V CA 1.520 63.874 62.300 0.090 0.000 1.064 163 V CB -0.527 31.284 31.823 -0.020 0.000 0.670 163 V HN 0.760 nan 8.190 nan 0.000 0.461 164 M N 0.809 120.432 119.600 0.039 0.000 2.132 164 M HA -0.091 4.389 4.480 0.000 0.000 0.263 164 M C 1.947 178.246 176.300 -0.001 0.000 1.065 164 M CA 1.777 57.075 55.300 -0.004 0.000 1.122 164 M CB -1.448 31.133 32.600 -0.033 0.000 1.365 164 M HN 0.421 nan 8.290 nan 0.000 0.411 165 D N 0.579 121.003 120.400 0.039 0.000 2.104 165 D HA -0.145 4.495 4.640 0.000 0.000 0.194 165 D C 2.030 178.329 176.300 -0.002 0.000 0.994 165 D CA 1.273 55.273 54.000 0.000 0.000 0.830 165 D CB -0.321 40.535 40.800 0.092 0.000 0.959 165 D HN 0.246 nan 8.370 nan 0.000 0.452 166 I N 1.074 121.716 120.570 0.120 0.000 2.315 166 I HA -0.184 3.986 4.170 0.000 0.000 0.248 166 I C 2.349 178.540 176.117 0.122 0.000 1.117 166 I CA 0.786 62.204 61.300 0.197 0.000 1.404 166 I CB -0.460 37.618 38.000 0.131 0.000 1.071 166 I HN -0.078 nan 8.210 nan 0.000 0.419 167 A N 0.017 122.867 122.820 0.050 0.000 1.877 167 A HA -0.252 4.068 4.320 0.000 0.000 0.216 167 A C 2.357 179.947 177.584 0.010 0.000 1.186 167 A CA 1.737 53.787 52.037 0.021 0.000 0.620 167 A CB -0.555 18.440 19.000 -0.009 0.000 0.822 167 A HN 0.326 nan 8.150 nan 0.000 0.443 168 K N -1.236 119.146 120.400 -0.030 0.000 2.044 168 K HA -0.222 4.098 4.320 0.000 0.000 0.210 168 K C 1.929 178.507 176.600 -0.036 0.000 1.049 168 K CA 1.998 58.246 56.287 -0.065 0.000 0.927 168 K CB -0.395 32.023 32.500 -0.136 0.000 0.713 168 K HN 0.756 nan 8.250 nan 0.000 0.443 169 H N 0.453 119.528 119.070 0.009 0.000 2.353 169 H HA -0.081 4.475 4.556 0.000 0.000 0.300 169 H C 2.134 177.469 175.328 0.010 0.000 1.090 169 H CA 1.340 57.394 56.048 0.009 0.000 1.327 169 H CB -0.029 29.738 29.762 0.009 0.000 1.383 169 H HN 0.045 nan 8.280 nan 0.000 0.508 170 L N 0.041 121.352 121.223 0.147 0.000 2.079 170 L HA -0.197 4.144 4.340 0.000 0.000 0.210 170 L C 2.163 179.067 176.870 0.056 0.000 1.081 170 L CA 1.078 55.968 54.840 0.082 0.000 0.752 170 L CB -0.327 41.769 42.059 0.062 0.000 0.896 170 L HN 0.326 nan 8.230 nan 0.000 0.433 171 I N -0.465 120.131 120.570 0.043 0.000 2.163 171 I HA -0.250 3.920 4.170 0.000 0.000 0.240 171 I C 2.515 178.648 176.117 0.027 0.000 1.081 171 I CA 1.285 62.599 61.300 0.024 0.000 1.353 171 I CB -0.348 37.657 38.000 0.008 0.000 1.054 171 I HN 0.249 nan 8.210 nan 0.000 0.407 172 E N 1.172 121.392 120.200 0.033 0.000 2.049 172 E HA -0.259 4.091 4.350 0.000 0.000 0.198 172 E C 2.039 178.663 176.600 0.041 0.000 1.007 172 E CA 1.281 57.701 56.400 0.034 0.000 0.809 172 E CB -0.224 29.502 29.700 0.043 0.000 0.749 172 E HN 0.449 nan 8.360 nan 0.000 0.450 173 K N 0.291 120.725 120.400 0.057 0.000 2.439 173 K HA -0.059 4.261 4.320 0.000 0.000 0.197 173 K C 0.124 176.746 176.600 0.036 0.000 1.041 173 K CA 0.317 56.633 56.287 0.049 0.000 0.970 173 K CB 0.087 32.620 32.500 0.056 0.000 0.773 173 K HN 0.186 nan 8.250 nan 0.000 0.479 174 Q N 0.482 120.302 119.800 0.034 0.000 2.460 174 Q HA -0.173 4.167 4.340 0.000 0.000 0.311 174 Q C -0.612 175.403 176.000 0.025 0.000 1.396 174 Q CA 0.602 56.420 55.803 0.025 0.000 0.838 174 Q CB -1.934 26.816 28.738 0.020 0.000 1.140 174 Q HN 0.515 nan 8.270 nan 0.000 0.415 175 I N -4.286 116.303 120.570 0.031 0.000 2.828 175 I HA 0.430 4.600 4.170 0.000 0.000 0.302 175 I C 0.550 176.686 176.117 0.032 0.000 1.101 175 I CA -1.137 60.182 61.300 0.032 0.000 1.031 175 I CB 1.800 39.824 38.000 0.040 0.000 1.231 175 I HN -0.157 nan 8.210 nan 0.000 0.427 176 D N 2.801 123.217 120.400 0.027 0.000 2.289 176 D HA 0.189 4.829 4.640 0.000 0.000 0.207 176 D C 0.558 176.882 176.300 0.041 0.000 0.966 176 D CA 0.857 54.872 54.000 0.024 0.000 0.868 176 D CB 0.804 41.606 40.800 0.004 0.000 0.943 176 D HN 0.683 nan 8.370 nan 0.000 0.514 177 A N 0.465 123.324 122.820 0.065 0.000 2.572 177 A HA 0.660 4.980 4.320 0.000 0.000 0.295 177 A C -1.383 176.283 177.584 0.138 0.000 1.072 177 A CA -0.607 51.496 52.037 0.110 0.000 0.691 177 A CB 1.481 20.556 19.000 0.125 0.000 1.291 177 A HN 0.036 nan 8.150 nan 0.000 0.404 178 L N 1.592 122.894 121.223 0.132 0.000 2.354 178 L HA 0.609 4.949 4.340 0.000 0.000 0.264 178 L C -2.436 174.423 176.870 -0.018 0.000 1.008 178 L CA -2.322 52.541 54.840 0.038 0.000 0.819 178 L CB 2.906 44.945 42.059 -0.033 0.000 1.339 178 L HN 0.486 nan 8.230 nan 0.000 0.420 179 P HA 0.141 nan 4.420 nan 0.000 0.281 179 P C -0.772 176.324 177.300 -0.340 0.000 1.252 179 P CA -0.297 62.360 63.100 -0.739 0.000 0.778 179 P CB 1.412 32.386 31.700 -1.209 0.000 0.895 180 V N 5.147 124.937 119.914 -0.208 0.000 2.432 180 V HA 0.223 4.343 4.120 0.000 0.000 0.271 180 V C 0.843 176.820 176.094 -0.195 0.000 1.046 180 V CA -0.139 62.064 62.300 -0.161 0.000 0.945 180 V CB 0.032 31.814 31.823 -0.068 0.000 0.992 180 V HN 0.458 nan 8.190 nan 0.000 0.471 181 I N 1.807 122.226 120.570 -0.251 0.000 3.002 181 I HA 0.737 4.907 4.170 0.000 0.000 0.310 181 I C -0.594 175.392 176.117 -0.218 0.000 1.087 181 I CA -1.085 60.062 61.300 -0.255 0.000 1.017 181 I CB 1.890 39.636 38.000 -0.424 0.000 1.226 181 I HN 0.445 nan 8.210 nan 0.000 0.443 182 K N 1.390 121.705 120.400 -0.142 0.000 2.259 182 K HA 0.366 4.686 4.320 0.000 0.000 0.252 182 K C -1.296 175.272 176.600 -0.054 0.000 0.936 182 K CA -0.634 55.595 56.287 -0.096 0.000 0.810 182 K CB 1.187 33.659 32.500 -0.047 0.000 1.143 182 K HN 0.681 nan 8.250 nan 0.000 0.427 183 D N 3.117 123.500 120.400 -0.029 0.000 2.393 183 D HA 0.076 4.716 4.640 0.000 0.000 0.232 183 D C 0.051 176.388 176.300 0.061 0.000 1.192 183 D CA 0.275 54.318 54.000 0.072 0.000 0.882 183 D CB 1.247 42.085 40.800 0.063 0.000 1.038 183 D HN 0.626 nan 8.370 nan 0.000 0.499 184 T N -1.082 113.518 114.554 0.076 0.000 2.841 184 T HA 0.206 4.556 4.350 0.000 0.000 0.276 184 T C 1.012 175.735 174.700 0.039 0.000 1.003 184 T CA -0.681 61.445 62.100 0.043 0.000 0.995 184 T CB 1.409 70.298 68.868 0.034 0.000 1.260 184 T HN -0.122 nan 8.240 nan 0.000 0.581 185 D N -0.075 120.339 120.400 0.024 0.000 2.203 185 D HA -0.070 4.570 4.640 0.000 0.000 0.199 185 D C 1.662 177.970 176.300 0.013 0.000 0.997 185 D CA 1.347 55.356 54.000 0.015 0.000 0.863 185 D CB -0.065 40.742 40.800 0.011 0.000 0.928 185 D HN 0.455 nan 8.370 nan 0.000 0.458 186 K N -1.067 119.344 120.400 0.019 0.000 2.242 186 K HA 0.283 4.603 4.320 0.000 0.000 0.200 186 K C 0.887 177.493 176.600 0.011 0.000 1.050 186 K CA 0.711 57.006 56.287 0.014 0.000 0.981 186 K CB 0.812 33.325 32.500 0.021 0.000 0.795 186 K HN 0.209 nan 8.250 nan 0.000 0.477 187 G N -0.958 107.866 108.800 0.041 0.000 2.292 187 G HA2 -0.030 3.930 3.960 0.000 0.000 0.194 187 G HA3 -0.030 3.930 3.960 0.000 0.000 0.194 187 G C -1.544 173.485 174.900 0.215 0.000 1.329 187 G CA -0.889 44.236 45.100 0.043 0.000 1.100 187 G HN -0.094 nan 8.290 nan 0.000 0.470 188 F N 3.119 123.048 119.950 -0.036 0.000 2.438 188 F HA 0.464 4.991 4.527 -0.000 0.000 0.360 188 F C 0.960 176.735 175.800 -0.041 0.000 1.118 188 F CA -0.604 57.367 58.000 -0.048 0.000 1.164 188 F CB 0.461 39.422 39.000 -0.066 0.000 1.131 188 F HN 0.259 nan 8.300 nan 0.000 0.527 189 E N 2.321 122.595 120.200 0.124 0.000 2.191 189 E HA 0.367 4.717 4.350 0.000 0.000 0.278 189 E C -0.740 175.867 176.600 0.011 0.000 0.972 189 E CA -0.861 55.575 56.400 0.059 0.000 0.804 189 E CB 2.318 32.044 29.700 0.043 0.000 1.110 189 E HN 0.185 nan 8.360 nan 0.000 0.394 190 V N 4.780 124.705 119.914 0.018 0.000 2.555 190 V HA 0.041 4.161 4.120 0.000 0.000 0.286 190 V C 1.006 177.112 176.094 0.020 0.000 1.044 190 V CA 0.533 62.833 62.300 -0.000 0.000 1.026 190 V CB 0.229 32.095 31.823 0.070 0.000 0.981 190 V HN 0.682 nan 8.190 nan 0.000 0.480 191 I N 1.354 121.923 120.570 -0.001 0.000 4.557 191 I HA 0.723 4.893 4.170 0.000 0.000 0.333 191 I C 0.582 176.716 176.117 0.029 0.000 1.332 191 I CA 0.089 61.395 61.300 0.010 0.000 1.240 191 I CB 0.871 38.861 38.000 -0.017 0.000 1.312 191 I HN 0.650 nan 8.210 nan 0.000 0.457 192 G N 1.383 110.214 108.800 0.053 0.000 2.550 192 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 192 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 192 G C -2.013 172.994 174.900 0.178 0.000 1.402 192 G CA -0.905 44.246 45.100 0.084 0.000 0.784 192 G HN 0.265 nan 8.290 nan 0.000 0.482 193 R N -1.023 119.591 120.500 0.189 0.000 2.651 193 R HA 0.715 5.055 4.340 0.000 0.000 0.278 193 R C -2.073 174.317 176.300 0.149 0.000 1.010 193 R CA -0.682 55.590 56.100 0.286 0.000 0.896 193 R CB 2.486 32.951 30.300 0.275 0.000 1.211 193 R HN 0.775 nan 8.270 nan 0.000 0.456 194 V N 3.525 123.520 119.914 0.136 0.000 2.656 194 V HA 0.717 4.837 4.120 0.000 0.000 0.307 194 V C -0.959 175.189 176.094 0.091 0.000 1.051 194 V CA -0.012 62.347 62.300 0.099 0.000 0.893 194 V CB 2.153 34.027 31.823 0.084 0.000 0.999 194 V HN 1.042 nan 8.190 nan 0.000 0.426 195 T N 2.274 116.871 114.554 0.071 0.000 2.865 195 T HA 0.482 4.832 4.350 0.000 0.000 0.294 195 T C 0.591 175.313 174.700 0.038 0.000 1.119 195 T CA -0.670 61.461 62.100 0.053 0.000 1.007 195 T CB 1.895 70.784 68.868 0.037 0.000 1.225 195 T HN 0.573 nan 8.240 nan 0.000 0.515 196 K N 0.059 120.474 120.400 0.026 0.000 2.209 196 K HA -0.052 4.268 4.320 0.000 0.000 0.204 196 K C 2.108 178.714 176.600 0.009 0.000 1.048 196 K CA 1.507 57.803 56.287 0.015 0.000 0.940 196 K CB -0.486 32.020 32.500 0.011 0.000 0.729 196 K HN 0.627 nan 8.250 nan 0.000 0.451 197 T N 1.424 115.985 114.554 0.012 0.000 2.746 197 T HA -0.103 4.248 4.350 0.000 0.000 0.267 197 T C 1.563 176.276 174.700 0.022 0.000 1.039 197 T CA 1.127 63.234 62.100 0.012 0.000 1.142 197 T CB -0.193 68.680 68.868 0.009 0.000 0.866 197 T HN 0.236 nan 8.240 nan 0.000 0.444 198 N N 1.152 119.874 118.700 0.036 0.000 2.084 198 N HA -0.053 4.687 4.740 0.000 0.000 0.190 198 N C 1.884 177.405 175.510 0.018 0.000 1.030 198 N CA 1.151 54.236 53.050 0.058 0.000 0.849 198 N CB -0.281 38.261 38.487 0.092 0.000 1.012 198 N HN 0.269 nan 8.380 nan 0.000 0.423 199 M N 0.747 120.345 119.600 -0.004 0.000 2.117 199 M HA -0.065 4.415 4.480 0.000 0.000 0.262 199 M C 2.030 178.302 176.300 -0.047 0.000 1.065 199 M CA 1.220 56.492 55.300 -0.046 0.000 1.114 199 M CB -1.735 30.848 32.600 -0.029 0.000 1.361 199 M HN 0.058 nan 8.290 nan 0.000 0.408 200 T N 0.847 115.389 114.554 -0.021 0.000 2.746 200 T HA -0.133 4.217 4.350 0.000 0.000 0.267 200 T C 1.943 176.634 174.700 -0.014 0.000 1.039 200 T CA 1.252 63.342 62.100 -0.017 0.000 1.142 200 T CB -0.073 68.791 68.868 -0.006 0.000 0.866 200 T HN 0.404 nan 8.240 nan 0.000 0.444 201 K N 0.636 121.036 120.400 -0.000 0.000 2.057 201 K HA 0.015 4.335 4.320 0.000 0.000 0.207 201 K C 2.232 178.832 176.600 0.000 0.000 1.049 201 K CA 1.143 57.441 56.287 0.018 0.000 0.931 201 K CB -0.380 32.154 32.500 0.056 0.000 0.714 201 K HN 0.352 nan 8.250 nan 0.000 0.440 202 I N 1.463 121.999 120.570 -0.057 0.000 2.208 202 I HA -0.311 3.859 4.170 0.000 0.000 0.245 202 I C 2.470 178.528 176.117 -0.099 0.000 1.097 202 I CA 1.110 62.319 61.300 -0.152 0.000 1.363 202 I CB -0.346 37.427 38.000 -0.379 0.000 1.051 202 I HN 0.195 nan 8.210 nan 0.000 0.413 203 L N 0.539 121.716 121.223 -0.076 0.000 2.046 203 L HA -0.200 4.140 4.340 0.000 0.000 0.208 203 L C 2.653 179.504 176.870 -0.031 0.000 1.077 203 L CA 1.597 56.405 54.840 -0.053 0.000 0.747 203 L CB -0.149 41.885 42.059 -0.041 0.000 0.896 203 L HN 0.079 nan 8.230 nan 0.000 0.432 204 V N -0.549 119.354 119.914 -0.018 0.000 2.287 204 V HA -0.298 3.822 4.120 0.000 0.000 0.248 204 V C 2.637 178.733 176.094 0.002 0.000 1.053 204 V CA 2.038 64.335 62.300 -0.005 0.000 1.027 204 V CB -0.455 31.370 31.823 0.003 0.000 0.646 204 V HN 0.437 nan 8.190 nan 0.000 0.447 205 S N -0.102 115.603 115.700 0.008 0.000 2.370 205 S HA -0.136 4.334 4.470 0.000 0.000 0.226 205 S C 1.895 176.503 174.600 0.013 0.000 1.033 205 S CA 1.518 59.733 58.200 0.025 0.000 1.011 205 S CB -0.376 62.857 63.200 0.055 0.000 0.852 205 S HN 0.467 nan 8.310 nan 0.000 0.457 206 L N 1.625 122.844 121.223 -0.007 0.000 2.083 206 L HA -0.118 4.223 4.340 0.000 0.000 0.209 206 L C 2.699 179.565 176.870 -0.006 0.000 1.083 206 L CA 1.450 56.283 54.840 -0.012 0.000 0.752 206 L CB -0.673 41.367 42.059 -0.032 0.000 0.899 206 L HN 0.440 nan 8.230 nan 0.000 0.433 207 S N -1.274 114.422 115.700 -0.007 0.000 2.453 207 S HA -0.094 4.377 4.470 0.000 0.000 0.231 207 S C 1.537 176.137 174.600 0.000 0.000 1.005 207 S CA 0.637 58.834 58.200 -0.005 0.000 0.949 207 S CB -0.111 63.086 63.200 -0.006 0.000 0.774 207 S HN 0.364 nan 8.310 nan 0.000 0.510 208 E N 1.672 121.875 120.200 0.005 0.000 2.463 208 E HA 0.137 4.487 4.350 0.000 0.000 0.193 208 E C 0.133 176.739 176.600 0.010 0.000 1.041 208 E CA -0.191 56.214 56.400 0.008 0.000 0.879 208 E CB -0.601 29.106 29.700 0.012 0.000 0.997 208 E HN 0.724 nan 8.360 nan 0.000 0.478 209 N N 1.685 120.390 118.700 0.009 0.000 2.721 209 N HA -0.232 4.508 4.740 0.000 0.000 0.249 209 N C -0.199 175.323 175.510 0.019 0.000 1.072 209 N CA 0.378 53.435 53.050 0.012 0.000 0.710 209 N CB -0.386 38.106 38.487 0.008 0.000 0.993 209 N HN 0.244 nan 8.380 nan 0.000 0.547 210 E N -0.082 120.134 120.200 0.026 0.000 2.476 210 E HA 0.229 4.579 4.350 0.000 0.000 0.196 210 E C -0.063 176.569 176.600 0.054 0.000 1.029 210 E CA 0.266 56.688 56.400 0.037 0.000 0.896 210 E CB 0.479 30.203 29.700 0.039 0.000 1.012 210 E HN 0.428 nan 8.360 nan 0.000 0.475 211 I N 1.470 122.073 120.570 0.054 0.000 2.498 211 I HA 0.437 4.607 4.170 0.000 0.000 0.290 211 I C -0.669 175.481 176.117 0.055 0.000 1.032 211 I CA -0.747 60.598 61.300 0.075 0.000 1.073 211 I CB 1.713 39.776 38.000 0.105 0.000 1.251 211 I HN -0.045 nan 8.210 nan 0.000 0.426 212 L N 0.000 121.256 121.223 0.056 0.000 2.949 212 L HA 0.000 4.340 4.340 0.000 0.000 0.249 212 L CA 0.000 54.874 54.840 0.057 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