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 3nrh_1_A DATA FIRST_RESID 6 DATA SEQUENCE QVIFDKNVIE FVTVAAEFCA FLERAESXKR STFVDTTLKI LPLLYLKASX DATA SEQUENCE LPKCEXIGDE SPETYVTEEI YEVLRINLAS ILAEKDDYLE XXXXXXXXXX DATA SEQUENCE XXIKKNISED LADIYQDIKD FIFVFQLGLN ETXNDSLAIC QENFGLLWGQ DATA SEQUENCE KLVNTXRALH DVKYSPKARL 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.059 176.000 0.099 0.000 1.003 6 Q CA 0.000 55.884 55.803 0.136 0.000 1.022 6 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 7 V N 1.249 121.178 119.914 0.024 0.000 2.809 7 V HA -0.048 4.072 4.120 -0.001 0.000 0.256 7 V C 2.089 178.192 176.094 0.016 0.000 1.080 7 V CA 1.758 64.078 62.300 0.033 0.000 1.102 7 V CB -1.242 30.591 31.823 0.017 0.000 0.705 7 V HN 0.594 nan 8.190 nan 0.000 0.475 8 I N -3.760 116.746 120.570 -0.107 0.000 3.010 8 I HA -0.037 4.132 4.170 -0.001 0.000 0.271 8 I C 1.835 177.865 176.117 -0.146 0.000 1.293 8 I CA 1.628 62.875 61.300 -0.089 0.000 1.452 8 I CB -0.666 37.149 38.000 -0.309 0.000 1.082 8 I HN 0.220 nan 8.210 nan 0.000 0.484 9 F N 1.044 121.081 119.950 0.144 0.000 2.695 9 F HA 0.294 4.821 4.527 0.000 0.000 0.303 9 F C 0.849 176.706 175.800 0.095 0.000 1.091 9 F CA -1.134 56.933 58.000 0.111 0.000 1.300 9 F CB -0.559 38.479 39.000 0.063 0.000 1.071 9 F HN 0.042 nan 8.300 nan 0.000 0.578 10 D N 1.650 122.177 120.400 0.212 0.000 2.525 10 D HA -0.054 4.585 4.640 -0.001 0.000 0.235 10 D C 1.573 177.947 176.300 0.124 0.000 1.137 10 D CA 0.332 54.413 54.000 0.136 0.000 0.868 10 D CB 0.854 41.701 40.800 0.078 0.000 1.180 10 D HN 0.314 nan 8.370 nan 0.000 0.465 11 K N 2.453 122.909 120.400 0.094 0.000 2.103 11 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 11 K C 1.075 177.715 176.600 0.066 0.000 1.048 11 K CA 1.506 57.840 56.287 0.079 0.000 0.930 11 K CB -0.271 32.263 32.500 0.056 0.000 0.716 11 K HN 0.430 nan 8.250 nan 0.000 0.444 12 N N 0.684 119.411 118.700 0.045 0.000 2.270 12 N HA -0.077 4.663 4.740 -0.001 0.000 0.181 12 N C 1.697 177.235 175.510 0.048 0.000 1.016 12 N CA 0.798 53.862 53.050 0.024 0.000 0.870 12 N CB 0.104 38.577 38.487 -0.024 0.000 0.979 12 N HN -0.044 nan 8.380 nan 0.000 0.431 13 V N 1.582 121.531 119.914 0.058 0.000 2.307 13 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 13 V C 2.117 178.283 176.094 0.120 0.000 1.045 13 V CA 1.142 63.493 62.300 0.085 0.000 1.024 13 V CB -0.389 31.492 31.823 0.097 0.000 0.651 13 V HN 0.302 nan 8.190 nan 0.000 0.449 14 I N 0.292 120.937 120.570 0.124 0.000 2.163 14 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 14 I C 2.536 178.704 176.117 0.084 0.000 1.085 14 I CA 1.713 63.084 61.300 0.118 0.000 1.347 14 I CB -1.364 36.714 38.000 0.130 0.000 1.044 14 I HN 0.473 nan 8.210 nan 0.000 0.408 15 E N -0.069 120.184 120.200 0.087 0.000 2.153 15 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 15 E C 2.152 178.805 176.600 0.089 0.000 0.988 15 E CA 1.004 57.448 56.400 0.072 0.000 0.811 15 E CB -0.281 29.458 29.700 0.065 0.000 0.746 15 E HN 0.395 nan 8.360 nan 0.000 0.466 16 F N 1.441 121.370 119.950 -0.035 0.000 2.146 16 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 16 F C 2.120 177.916 175.800 -0.007 0.000 1.096 16 F CA 0.889 58.862 58.000 -0.046 0.000 1.275 16 F CB -0.348 38.593 39.000 -0.098 0.000 1.008 16 F HN -0.237 nan 8.300 nan 0.000 0.480 17 V N 0.058 119.919 119.914 -0.089 0.000 2.332 17 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 17 V C 2.352 178.341 176.094 -0.175 0.000 1.055 17 V CA 2.462 64.639 62.300 -0.204 0.000 1.038 17 V CB -1.224 30.478 31.823 -0.202 0.000 0.651 17 V HN 0.435 nan 8.190 nan 0.000 0.450 18 T N -0.535 113.968 114.554 -0.086 0.000 2.684 18 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 18 T C 1.909 176.568 174.700 -0.067 0.000 1.036 18 T CA 1.827 63.897 62.100 -0.050 0.000 1.148 18 T CB -0.350 68.513 68.868 -0.007 0.000 0.863 18 T HN 0.319 nan 8.240 nan 0.000 0.436 19 V N 1.238 121.096 119.914 -0.093 0.000 2.548 19 V HA 0.006 4.125 4.120 -0.001 0.000 0.249 19 V C 2.587 178.619 176.094 -0.103 0.000 1.055 19 V CA 1.692 63.949 62.300 -0.071 0.000 1.065 19 V CB -0.955 30.840 31.823 -0.046 0.000 0.681 19 V HN 0.503 nan 8.190 nan 0.000 0.462 20 A N 0.078 122.720 122.820 -0.297 0.000 1.902 20 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 20 A C 2.432 179.979 177.584 -0.061 0.000 1.181 20 A CA 2.193 54.054 52.037 -0.293 0.000 0.623 20 A CB -1.012 17.637 19.000 -0.585 0.000 0.818 20 A HN 0.824 nan 8.150 nan 0.000 0.443 21 A N -0.425 122.342 122.820 -0.088 0.000 1.898 21 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 21 A C 1.934 179.535 177.584 0.028 0.000 1.181 21 A CA 1.532 53.546 52.037 -0.038 0.000 0.620 21 A CB -0.412 18.559 19.000 -0.049 0.000 0.819 21 A HN 0.504 nan 8.150 nan 0.000 0.442 22 E N -0.920 119.305 120.200 0.042 0.000 2.110 22 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 22 E C 1.771 178.464 176.600 0.156 0.000 0.988 22 E CA 1.214 57.662 56.400 0.079 0.000 0.804 22 E CB -0.441 29.290 29.700 0.051 0.000 0.745 22 E HN 0.711 nan 8.360 nan 0.000 0.458 23 F N 1.452 121.414 119.950 0.021 0.000 2.075 23 F HA -0.215 4.311 4.527 -0.002 0.000 0.297 23 F C 2.403 178.307 175.800 0.174 0.000 1.113 23 F CA 1.228 59.278 58.000 0.083 0.000 1.218 23 F CB -0.558 38.455 39.000 0.021 0.000 0.984 23 F HN -0.023 nan 8.300 nan 0.000 0.472 24 C N 0.782 120.112 119.300 0.050 0.000 2.429 24 C HA -0.077 4.382 4.460 -0.001 0.000 0.277 24 C C 3.182 178.200 174.990 0.046 0.000 1.262 24 C CA 1.144 60.183 59.018 0.034 0.000 1.733 24 C CB -1.879 25.872 27.740 0.018 0.000 2.010 24 C HN 0.658 nan 8.230 nan 0.000 0.483 25 A N -0.232 122.617 122.820 0.047 0.000 1.902 25 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 25 A C 1.925 179.538 177.584 0.047 0.000 1.181 25 A CA 1.588 53.651 52.037 0.043 0.000 0.623 25 A CB -0.811 18.221 19.000 0.054 0.000 0.818 25 A HN 0.530 nan 8.150 nan 0.000 0.443 26 F N 0.748 120.659 119.950 -0.065 0.000 2.102 26 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 26 F C 1.932 177.696 175.800 -0.061 0.000 1.105 26 F CA 1.766 59.734 58.000 -0.054 0.000 1.239 26 F CB -0.319 38.647 39.000 -0.057 0.000 0.991 26 F HN 0.136 nan 8.300 nan 0.000 0.474 27 L N -0.186 120.929 121.223 -0.180 0.000 2.093 27 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 27 L C 2.231 178.917 176.870 -0.306 0.000 1.085 27 L CA 1.554 56.228 54.840 -0.277 0.000 0.755 27 L CB -0.822 41.019 42.059 -0.364 0.000 0.904 27 L HN 0.182 nan 8.230 nan 0.000 0.435 28 E N 0.143 120.206 120.200 -0.227 0.000 2.268 28 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 28 E C 1.585 178.084 176.600 -0.169 0.000 0.995 28 E CA 0.654 56.945 56.400 -0.183 0.000 0.836 28 E CB 0.110 29.768 29.700 -0.070 0.000 0.763 28 E HN 0.416 nan 8.360 nan 0.000 0.491 29 R N -0.137 120.247 120.500 -0.193 0.000 2.466 29 R HA 0.267 4.606 4.340 -0.001 0.000 0.279 29 R C 1.640 177.793 176.300 -0.245 0.000 0.976 29 R CA 0.214 56.207 56.100 -0.177 0.000 1.081 29 R CB 0.503 30.728 30.300 -0.124 0.000 1.215 29 R HN 0.032 nan 8.270 nan 0.000 0.546 30 A N 1.794 124.430 122.820 -0.308 0.000 1.917 30 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 30 A C 1.669 179.096 177.584 -0.262 0.000 1.182 30 A CA 1.366 53.199 52.037 -0.340 0.000 0.633 30 A CB -0.182 18.584 19.000 -0.390 0.000 0.819 30 A HN 0.352 nan 8.150 nan 0.000 0.448 31 E N 0.313 120.388 120.200 -0.209 0.000 2.515 31 E HA -0.007 4.343 4.350 -0.001 0.000 0.201 31 E C 0.273 176.800 176.600 -0.122 0.000 1.071 31 E CA 0.324 56.628 56.400 -0.161 0.000 0.880 31 E CB -0.064 29.557 29.700 -0.132 0.000 0.828 31 E HN 0.546 nan 8.360 nan 0.000 0.540 35 R N 0.990 121.516 120.500 0.044 0.000 2.096 35 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 35 R C 1.599 177.986 176.300 0.145 0.000 1.127 35 R CA 2.678 58.835 56.100 0.096 0.000 0.968 35 R CB -0.100 30.225 30.300 0.042 0.000 0.861 35 R HN 0.709 nan 8.270 nan 0.000 0.440 36 S N -0.578 115.168 115.700 0.078 0.000 2.359 36 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 36 S C 1.919 176.566 174.600 0.078 0.000 1.035 36 S CA 1.804 60.035 58.200 0.050 0.000 1.018 36 S CB -0.685 62.525 63.200 0.017 0.000 0.876 36 S HN 0.338 nan 8.310 nan 0.000 0.448 37 T N 1.609 116.229 114.554 0.110 0.000 2.777 37 T HA 0.037 4.386 4.350 -0.001 0.000 0.266 37 T C 1.305 176.150 174.700 0.241 0.000 1.040 37 T CA 1.310 63.494 62.100 0.140 0.000 1.141 37 T CB -0.573 68.379 68.868 0.140 0.000 0.868 37 T HN 0.443 nan 8.240 nan 0.000 0.444 38 F N 1.993 122.036 119.950 0.156 0.000 2.075 38 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 38 F C 2.244 178.191 175.800 0.244 0.000 1.113 38 F CA 0.928 59.092 58.000 0.274 0.000 1.218 38 F CB -0.675 38.378 39.000 0.089 0.000 0.984 38 F HN -0.099 nan 8.300 nan 0.000 0.472 39 V N 0.656 120.649 119.914 0.132 0.000 2.295 39 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 39 V C 2.167 178.206 176.094 -0.092 0.000 1.049 39 V CA 2.250 64.540 62.300 -0.016 0.000 1.024 39 V CB -0.758 31.092 31.823 0.044 0.000 0.648 39 V HN 0.300 nan 8.190 nan 0.000 0.447 40 D N -0.023 120.344 120.400 -0.055 0.000 2.123 40 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 40 D C 2.268 178.501 176.300 -0.113 0.000 0.992 40 D CA 2.010 55.967 54.000 -0.071 0.000 0.833 40 D CB -0.400 40.376 40.800 -0.041 0.000 0.954 40 D HN 0.422 nan 8.370 nan 0.000 0.455 41 T N 0.093 114.548 114.554 -0.166 0.000 2.857 41 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 41 T C 1.994 176.395 174.700 -0.498 0.000 1.048 41 T CA 1.384 63.268 62.100 -0.360 0.000 1.139 41 T CB -0.386 68.148 68.868 -0.557 0.000 0.874 41 T HN 0.131 nan 8.240 nan 0.000 0.455 42 T N 2.509 116.771 114.554 -0.486 0.000 2.833 42 T HA 0.079 4.428 4.350 -0.001 0.000 0.269 42 T C 1.813 176.421 174.700 -0.152 0.000 1.054 42 T CA 0.733 62.623 62.100 -0.350 0.000 1.135 42 T CB -0.365 68.281 68.868 -0.370 0.000 0.869 42 T HN 0.272 nan 8.240 nan 0.000 0.466 43 L N 0.031 121.185 121.223 -0.115 0.000 2.465 43 L HA 0.035 4.374 4.340 -0.001 0.000 0.224 43 L C 2.349 179.208 176.870 -0.017 0.000 1.145 43 L CA 1.003 55.831 54.840 -0.020 0.000 0.834 43 L CB -0.217 41.863 42.059 0.034 0.000 0.944 43 L HN 0.226 nan 8.230 nan 0.000 0.451 44 K N -0.326 120.031 120.400 -0.072 0.000 2.214 44 K HA 0.128 4.448 4.320 -0.001 0.000 0.201 44 K C 2.002 178.570 176.600 -0.053 0.000 1.049 44 K CA 0.493 56.747 56.287 -0.055 0.000 0.978 44 K CB 0.263 32.715 32.500 -0.079 0.000 0.842 44 K HN 0.128 nan 8.250 nan 0.000 0.474 45 I N 1.568 122.079 120.570 -0.098 0.000 2.252 45 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 45 I C 2.150 178.283 176.117 0.025 0.000 1.102 45 I CA 1.157 62.433 61.300 -0.041 0.000 1.385 45 I CB -0.249 37.720 38.000 -0.053 0.000 1.064 45 I HN 0.089 nan 8.210 nan 0.000 0.414 46 L N 1.105 122.351 121.223 0.039 0.000 2.012 46 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 46 L C -0.110 176.821 176.870 0.101 0.000 1.073 46 L CA 1.618 56.498 54.840 0.067 0.000 0.748 46 L CB -2.237 39.873 42.059 0.086 0.000 0.891 46 L HN 0.232 nan 8.230 nan 0.000 0.431 47 P HA -0.190 nan 4.420 nan 0.000 0.218 47 P C 1.822 179.195 177.300 0.123 0.000 1.149 47 P CA 1.222 64.375 63.100 0.088 0.000 0.817 47 P CB 0.061 31.782 31.700 0.036 0.000 0.785 48 L N -0.547 120.725 121.223 0.082 0.000 2.109 48 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 48 L C 2.404 179.335 176.870 0.101 0.000 1.086 48 L CA 1.378 56.263 54.840 0.075 0.000 0.760 48 L CB -1.690 40.393 42.059 0.040 0.000 0.910 48 L HN -0.161 nan 8.230 nan 0.000 0.437 49 L N -1.492 119.793 121.223 0.104 0.000 2.046 49 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 49 L C 2.357 179.358 176.870 0.219 0.000 1.077 49 L CA 1.848 56.767 54.840 0.132 0.000 0.747 49 L CB -0.936 41.129 42.059 0.011 0.000 0.896 49 L HN 0.425 nan 8.230 nan 0.000 0.432 50 Y N -0.849 119.523 120.300 0.119 0.000 2.145 50 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 50 Y C 2.376 178.271 175.900 -0.008 0.000 1.145 50 Y CA 2.029 60.190 58.100 0.101 0.000 1.148 50 Y CB -0.248 38.282 38.460 0.118 0.000 0.981 50 Y HN 0.284 nan 8.280 nan 0.000 0.507 51 L N 0.917 122.247 121.223 0.178 0.000 2.012 51 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 51 L C 2.071 178.905 176.870 -0.059 0.000 1.073 51 L CA 1.941 56.825 54.840 0.073 0.000 0.748 51 L CB -0.802 41.315 42.059 0.097 0.000 0.891 51 L HN 0.028 nan 8.230 nan 0.000 0.431 52 K N 0.015 120.416 120.400 0.000 0.000 2.097 52 K HA 0.000 4.319 4.320 -0.001 0.000 0.206 52 K C 2.122 178.608 176.600 -0.190 0.000 1.049 52 K CA 1.330 57.629 56.287 0.021 0.000 0.933 52 K CB -0.861 31.767 32.500 0.213 0.000 0.717 52 K HN 0.494 nan 8.250 nan 0.000 0.442 53 A N 1.341 123.935 122.820 -0.378 0.000 1.898 53 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 53 A C 1.508 178.459 177.584 -1.055 0.000 1.181 53 A CA 0.917 52.327 52.037 -1.044 0.000 0.620 53 A CB -0.339 17.792 19.000 -1.449 0.000 0.819 53 A HN 0.233 nan 8.150 nan 0.000 0.442 57 P HA 0.276 nan 4.420 nan 0.000 0.278 57 P C -1.329 175.914 177.300 -0.095 0.000 1.266 57 P CA -0.619 62.427 63.100 -0.090 0.000 0.807 57 P CB 0.799 32.470 31.700 -0.049 0.000 1.094 58 K N 0.348 120.708 120.400 -0.067 0.000 2.416 58 K HA 0.261 4.580 4.320 -0.001 0.000 0.283 58 K C -0.389 176.183 176.600 -0.046 0.000 1.037 58 K CA -0.106 56.146 56.287 -0.058 0.000 0.995 58 K CB -0.055 32.421 32.500 -0.040 0.000 0.938 58 K HN 0.419 nan 8.250 nan 0.000 0.475 59 C N 2.754 122.024 119.300 -0.050 0.000 2.493 59 C HA 0.360 4.819 4.460 -0.001 0.000 0.326 59 C C 0.234 175.213 174.990 -0.018 0.000 1.200 59 C CA -0.787 58.212 59.018 -0.032 0.000 1.739 59 C CB 0.669 28.385 27.740 -0.041 0.000 2.300 59 C HN 0.918 nan 8.230 nan 0.000 0.500 63 G N 1.746 110.558 108.800 0.020 0.000 2.520 63 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.248 63 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.248 63 G C 0.123 175.034 174.900 0.019 0.000 1.161 63 G CA 0.587 45.700 45.100 0.021 0.000 0.946 63 G HN 0.335 nan 8.290 nan 0.000 0.565 64 D N -0.294 120.116 120.400 0.016 0.000 4.089 64 D HA -0.182 4.457 4.640 -0.001 0.000 0.141 64 D C 0.581 176.891 176.300 0.016 0.000 0.858 64 D CA 1.694 55.703 54.000 0.014 0.000 1.094 64 D CB -1.093 39.713 40.800 0.011 0.000 0.550 64 D HN 0.874 nan 8.370 nan 0.000 0.562 65 E N 0.860 121.069 120.200 0.015 0.000 2.344 65 E HA 0.254 4.604 4.350 -0.001 0.000 0.270 65 E C -0.794 175.820 176.600 0.024 0.000 1.021 65 E CA -0.059 56.351 56.400 0.017 0.000 0.887 65 E CB 0.601 30.307 29.700 0.011 0.000 0.997 65 E HN 0.188 nan 8.360 nan 0.000 0.429 66 S N 5.323 121.040 115.700 0.030 0.000 2.549 66 S HA 0.189 4.659 4.470 -0.001 0.000 0.279 66 S C -2.198 172.430 174.600 0.046 0.000 1.321 66 S CA -1.106 57.118 58.200 0.041 0.000 1.054 66 S CB 0.811 64.037 63.200 0.043 0.000 0.899 66 S HN 0.479 nan 8.310 nan 0.000 0.497 67 P HA 0.170 nan 4.420 nan 0.000 0.271 67 P C -0.117 177.235 177.300 0.086 0.000 1.218 67 P CA -0.335 62.804 63.100 0.065 0.000 0.780 67 P CB 0.440 32.196 31.700 0.092 0.000 0.901 68 E N 0.313 120.565 120.200 0.086 0.000 2.404 68 E HA 0.142 4.491 4.350 -0.001 0.000 0.261 68 E C -0.177 176.565 176.600 0.236 0.000 1.074 68 E CA 0.379 56.870 56.400 0.152 0.000 0.917 68 E CB 0.364 30.170 29.700 0.177 0.000 0.965 68 E HN 0.387 nan 8.360 nan 0.000 0.433 69 T N 1.600 116.292 114.554 0.231 0.000 2.925 69 T HA 0.175 4.524 4.350 -0.001 0.000 0.285 69 T C -0.282 174.558 174.700 0.233 0.000 1.021 69 T CA -0.456 61.779 62.100 0.224 0.000 1.042 69 T CB 0.924 69.867 68.868 0.126 0.000 1.037 69 T HN 0.491 nan 8.240 nan 0.000 0.481 70 Y N 2.073 122.406 120.300 0.055 0.000 2.576 70 Y HA 0.385 4.934 4.550 -0.001 0.000 0.282 70 Y C 0.675 176.522 175.900 -0.089 0.000 1.139 70 Y CA 0.051 58.048 58.100 -0.171 0.000 1.265 70 Y CB 0.249 38.495 38.460 -0.357 0.000 1.376 70 Y HN 0.359 nan 8.280 nan 0.000 0.511 71 V N 4.055 124.070 119.914 0.168 0.000 2.450 71 V HA 0.108 4.228 4.120 -0.001 0.000 0.281 71 V C 0.446 176.563 176.094 0.039 0.000 1.019 71 V CA 0.658 63.049 62.300 0.152 0.000 1.062 71 V CB -0.282 31.703 31.823 0.269 0.000 0.979 71 V HN 0.509 nan 8.190 nan 0.000 0.477 72 T N 1.007 115.552 114.554 -0.014 0.000 2.937 72 T HA 0.414 4.763 4.350 -0.001 0.000 0.283 72 T C 0.900 175.633 174.700 0.054 0.000 1.012 72 T CA -0.461 61.630 62.100 -0.015 0.000 0.997 72 T CB 1.746 70.569 68.868 -0.074 0.000 1.136 72 T HN 0.481 nan 8.240 nan 0.000 0.551 73 E N 0.226 120.447 120.200 0.035 0.000 2.118 73 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 73 E C 1.912 178.578 176.600 0.109 0.000 0.992 73 E CA 1.627 58.069 56.400 0.069 0.000 0.804 73 E CB -0.349 29.369 29.700 0.029 0.000 0.741 73 E HN 0.787 nan 8.360 nan 0.000 0.458 74 E N -0.099 120.132 120.200 0.051 0.000 2.072 74 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 74 E C 1.916 178.541 176.600 0.041 0.000 0.985 74 E CA 1.175 57.595 56.400 0.033 0.000 0.801 74 E CB -0.315 29.383 29.700 -0.004 0.000 0.750 74 E HN 0.289 nan 8.360 nan 0.000 0.452 75 I N 0.421 121.020 120.570 0.049 0.000 2.163 75 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 75 I C 2.245 178.425 176.117 0.105 0.000 1.085 75 I CA 1.443 62.787 61.300 0.074 0.000 1.347 75 I CB -1.248 36.819 38.000 0.111 0.000 1.044 75 I HN 0.270 nan 8.210 nan 0.000 0.408 76 Y N 2.119 122.451 120.300 0.055 0.000 2.145 76 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 76 Y C 2.623 178.528 175.900 0.008 0.000 1.145 76 Y CA 1.789 59.925 58.100 0.060 0.000 1.148 76 Y CB -0.053 38.456 38.460 0.081 0.000 0.981 76 Y HN 0.127 nan 8.280 nan 0.000 0.507 77 E N -0.278 120.001 120.200 0.131 0.000 2.077 77 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 77 E C 2.433 178.983 176.600 -0.084 0.000 0.989 77 E CA 1.420 57.835 56.400 0.025 0.000 0.800 77 E CB -0.588 29.166 29.700 0.090 0.000 0.746 77 E HN 0.425 nan 8.360 nan 0.000 0.452 78 V N 1.613 121.485 119.914 -0.070 0.000 2.343 78 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 78 V C 2.494 178.491 176.094 -0.163 0.000 1.051 78 V CA 1.497 63.739 62.300 -0.097 0.000 1.036 78 V CB -0.539 31.241 31.823 -0.073 0.000 0.654 78 V HN 0.168 nan 8.190 nan 0.000 0.451 79 L N 0.444 121.533 121.223 -0.223 0.000 2.027 79 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 79 L C 2.583 179.265 176.870 -0.314 0.000 1.074 79 L CA 2.148 56.798 54.840 -0.317 0.000 0.745 79 L CB -0.780 41.000 42.059 -0.464 0.000 0.898 79 L HN 0.212 nan 8.230 nan 0.000 0.433 80 R N -0.233 120.049 120.500 -0.362 0.000 2.083 80 R HA -0.186 4.154 4.340 -0.001 0.000 0.237 80 R C 2.326 178.510 176.300 -0.193 0.000 1.137 80 R CA 2.334 58.248 56.100 -0.309 0.000 0.951 80 R CB -0.476 29.596 30.300 -0.380 0.000 0.851 80 R HN 0.504 nan 8.270 nan 0.000 0.434 81 I N 1.313 121.786 120.570 -0.162 0.000 2.226 81 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 81 I C 1.806 177.837 176.117 -0.142 0.000 1.100 81 I CA 1.116 62.344 61.300 -0.121 0.000 1.374 81 I CB -0.441 37.504 38.000 -0.092 0.000 1.057 81 I HN 0.276 nan 8.210 nan 0.000 0.413 82 N N 0.928 119.524 118.700 -0.174 0.000 2.142 82 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 82 N C 1.973 177.331 175.510 -0.253 0.000 1.023 82 N CA 1.262 54.192 53.050 -0.199 0.000 0.852 82 N CB -0.330 38.029 38.487 -0.212 0.000 0.998 82 N HN 0.344 nan 8.380 nan 0.000 0.424 83 L N 0.680 121.742 121.223 -0.269 0.000 2.093 83 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 83 L C 2.457 179.180 176.870 -0.244 0.000 1.085 83 L CA 0.963 55.609 54.840 -0.324 0.000 0.755 83 L CB -0.545 41.382 42.059 -0.220 0.000 0.904 83 L HN 0.098 nan 8.230 nan 0.000 0.435 84 A N -0.407 122.319 122.820 -0.157 0.000 1.933 84 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 84 A C 2.510 180.028 177.584 -0.109 0.000 1.175 84 A CA 2.064 54.041 52.037 -0.099 0.000 0.628 84 A CB -0.525 18.434 19.000 -0.068 0.000 0.814 84 A HN 0.380 nan 8.150 nan 0.000 0.444 85 S N -0.075 115.545 115.700 -0.134 0.000 2.383 85 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 85 S C 1.781 176.294 174.600 -0.145 0.000 1.026 85 S CA 1.232 59.359 58.200 -0.122 0.000 0.981 85 S CB -0.306 62.821 63.200 -0.121 0.000 0.818 85 S HN 0.489 nan 8.310 nan 0.000 0.472 86 I N 1.527 121.963 120.570 -0.224 0.000 2.202 86 I HA -0.086 4.083 4.170 -0.001 0.000 0.242 86 I C 2.094 178.101 176.117 -0.184 0.000 1.091 86 I CA 1.318 62.458 61.300 -0.266 0.000 1.368 86 I CB -1.283 36.398 38.000 -0.531 0.000 1.058 86 I HN 0.281 nan 8.210 nan 0.000 0.410 87 L N -0.011 121.113 121.223 -0.166 0.000 2.179 87 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 87 L C 1.782 178.637 176.870 -0.025 0.000 1.096 87 L CA 0.697 55.504 54.840 -0.054 0.000 0.779 87 L CB -0.406 41.651 42.059 -0.005 0.000 0.922 87 L HN 0.363 nan 8.230 nan 0.000 0.443 88 A N 1.210 124.005 122.820 -0.041 0.000 5.479 88 A HA -0.403 3.917 4.320 -0.001 0.000 0.301 88 A C 1.340 178.924 177.584 0.000 0.000 1.961 88 A CA 1.640 53.662 52.037 -0.024 0.000 0.716 88 A CB -1.384 17.602 19.000 -0.024 0.000 1.266 88 A HN 0.520 nan 8.150 nan 0.000 0.372 89 E N -0.056 120.147 120.200 0.006 0.000 2.331 89 E HA -0.056 4.293 4.350 -0.001 0.000 0.199 89 E C 1.360 177.983 176.600 0.038 0.000 1.008 89 E CA 1.636 58.048 56.400 0.019 0.000 0.843 89 E CB -0.209 29.500 29.700 0.015 0.000 0.761 89 E HN 0.556 nan 8.360 nan 0.000 0.507 90 K N 0.489 120.912 120.400 0.039 0.000 2.432 90 K HA -0.051 4.268 4.320 -0.001 0.000 0.196 90 K C 1.266 177.922 176.600 0.093 0.000 1.038 90 K CA 0.739 57.062 56.287 0.060 0.000 0.986 90 K CB -0.104 32.427 32.500 0.051 0.000 0.782 90 K HN 0.107 nan 8.250 nan 0.000 0.485 91 D N 0.532 120.983 120.400 0.084 0.000 2.144 91 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 91 D C -0.511 175.902 176.300 0.189 0.000 0.978 91 D CA 0.906 54.976 54.000 0.117 0.000 0.833 91 D CB 0.068 40.907 40.800 0.065 0.000 0.961 91 D HN 0.161 nan 8.370 nan 0.000 0.470 92 D N -1.095 119.394 120.400 0.147 0.000 2.256 92 D HA 0.330 4.969 4.640 -0.001 0.000 0.250 92 D C -0.636 175.806 176.300 0.237 0.000 1.093 92 D CA -0.062 54.024 54.000 0.143 0.000 0.882 92 D CB 0.779 41.616 40.800 0.061 0.000 1.185 92 D HN 0.208 nan 8.370 nan 0.000 0.437 93 Y N -1.753 118.574 120.300 0.044 0.000 2.552 93 Y HA 0.601 5.150 4.550 -0.001 0.000 0.337 93 Y C -1.367 174.558 175.900 0.041 0.000 1.094 93 Y CA -1.660 56.467 58.100 0.045 0.000 1.028 93 Y CB 0.366 38.860 38.460 0.056 0.000 1.321 93 Y HN 0.298 nan 8.280 nan 0.000 0.456 94 L N 0.569 121.845 121.223 0.088 0.000 2.255 94 L HA 1.040 5.380 4.340 -0.001 0.000 0.289 94 L C -0.118 176.801 176.870 0.082 0.000 1.046 94 L CA 0.256 55.095 54.840 -0.002 0.000 0.816 94 L CB -0.416 41.660 42.059 0.028 0.000 1.197 94 L HN 1.551 nan 8.230 nan 0.000 0.427 109 K N 4.544 124.882 120.400 -0.102 0.000 2.339 109 K HA 0.467 4.786 4.320 -0.001 0.000 0.286 109 K C -0.635 175.839 176.600 -0.210 0.000 1.050 109 K CA -0.605 55.594 56.287 -0.148 0.000 0.956 109 K CB 0.893 33.345 32.500 -0.081 0.000 0.990 109 K HN 0.387 nan 8.250 nan 0.000 0.475 110 K N 1.992 122.146 120.400 -0.410 0.000 2.395 110 K HA 0.417 4.736 4.320 -0.001 0.000 0.245 110 K C -0.717 175.702 176.600 -0.301 0.000 1.017 110 K CA -0.938 55.090 56.287 -0.431 0.000 0.852 110 K CB 1.703 33.766 32.500 -0.729 0.000 1.311 110 K HN 0.519 nan 8.250 nan 0.000 0.452 111 N N 1.311 119.999 118.700 -0.019 0.000 2.346 111 N HA 0.308 5.047 4.740 -0.001 0.000 0.289 111 N C 1.157 176.848 175.510 0.302 0.000 1.027 111 N CA -0.296 52.846 53.050 0.153 0.000 0.864 111 N CB 1.806 40.345 38.487 0.088 0.000 1.370 111 N HN 0.438 nan 8.380 nan 0.000 0.481 112 I N 0.863 121.656 120.570 0.372 0.000 2.208 112 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 112 I C 2.413 178.660 176.117 0.218 0.000 1.097 112 I CA 1.336 62.814 61.300 0.297 0.000 1.363 112 I CB -0.185 37.942 38.000 0.212 0.000 1.051 112 I HN 0.547 nan 8.210 nan 0.000 0.413 113 S N 0.210 115.997 115.700 0.147 0.000 2.370 113 S HA -0.295 4.174 4.470 -0.001 0.000 0.226 113 S C 1.907 176.542 174.600 0.058 0.000 1.033 113 S CA 1.682 59.922 58.200 0.068 0.000 1.011 113 S CB -0.551 62.645 63.200 -0.007 0.000 0.852 113 S HN 0.561 nan 8.310 nan 0.000 0.457 114 E N 1.128 121.389 120.200 0.100 0.000 2.072 114 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 114 E C 1.490 178.213 176.600 0.205 0.000 0.982 114 E CA 1.241 57.721 56.400 0.133 0.000 0.803 114 E CB -0.136 29.657 29.700 0.155 0.000 0.755 114 E HN 0.525 nan 8.360 nan 0.000 0.453 115 D N 0.653 121.190 120.400 0.229 0.000 2.104 115 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 115 D C 2.177 178.651 176.300 0.290 0.000 0.994 115 D CA 0.965 55.125 54.000 0.267 0.000 0.830 115 D CB -0.185 40.786 40.800 0.286 0.000 0.959 115 D HN 0.267 nan 8.370 nan 0.000 0.452 116 L N 0.829 122.216 121.223 0.274 0.000 2.046 116 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 116 L C 2.647 179.689 176.870 0.288 0.000 1.077 116 L CA 1.112 56.148 54.840 0.325 0.000 0.747 116 L CB -0.433 41.799 42.059 0.289 0.000 0.896 116 L HN -0.030 nan 8.230 nan 0.000 0.432 117 A N -0.256 122.647 122.820 0.138 0.000 1.933 117 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 117 A C 1.903 179.720 177.584 0.389 0.000 1.175 117 A CA 1.891 53.956 52.037 0.048 0.000 0.628 117 A CB -0.455 18.263 19.000 -0.471 0.000 0.814 117 A HN 0.342 nan 8.150 nan 0.000 0.444 118 D N 0.112 120.773 120.400 0.435 0.000 2.097 118 D HA -0.106 4.533 4.640 -0.001 0.000 0.195 118 D C 1.852 178.361 176.300 0.348 0.000 0.989 118 D CA 1.167 55.431 54.000 0.439 0.000 0.827 118 D CB -0.339 40.667 40.800 0.342 0.000 0.966 118 D HN 0.524 nan 8.370 nan 0.000 0.456 119 I N -0.012 120.761 120.570 0.340 0.000 2.226 119 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 119 I C 2.327 178.568 176.117 0.207 0.000 1.100 119 I CA 0.877 62.304 61.300 0.212 0.000 1.374 119 I CB -0.319 37.834 38.000 0.255 0.000 1.057 119 I HN 0.003 nan 8.210 nan 0.000 0.413 120 Y N 1.631 122.106 120.300 0.291 0.000 2.165 120 Y HA -0.365 4.184 4.550 -0.001 0.000 0.286 120 Y C 2.742 178.742 175.900 0.166 0.000 1.155 120 Y CA 2.109 60.359 58.100 0.250 0.000 1.164 120 Y CB -0.368 38.164 38.460 0.120 0.000 0.978 120 Y HN 0.175 nan 8.280 nan 0.000 0.513 121 Q N -0.107 119.872 119.800 0.299 0.000 2.061 121 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 121 Q C 1.819 177.854 176.000 0.059 0.000 0.984 121 Q CA 2.110 58.033 55.803 0.199 0.000 0.846 121 Q CB -0.239 28.664 28.738 0.275 0.000 0.902 121 Q HN 0.535 nan 8.270 nan 0.000 0.421 122 D N -0.170 120.254 120.400 0.041 0.000 2.123 122 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 122 D C 1.949 178.198 176.300 -0.085 0.000 0.976 122 D CA 0.818 54.817 54.000 -0.001 0.000 0.831 122 D CB 0.106 40.913 40.800 0.012 0.000 0.974 122 D HN 0.277 nan 8.370 nan 0.000 0.469 123 I N 1.062 121.496 120.570 -0.227 0.000 2.202 123 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 123 I C 2.360 178.410 176.117 -0.112 0.000 1.091 123 I CA 0.917 62.100 61.300 -0.194 0.000 1.368 123 I CB -0.958 36.913 38.000 -0.214 0.000 1.058 123 I HN -0.064 nan 8.210 nan 0.000 0.410 124 K N 1.585 121.797 120.400 -0.313 0.000 2.057 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 124 K C 1.643 178.153 176.600 -0.150 0.000 1.049 124 K CA 1.587 57.618 56.287 -0.427 0.000 0.931 124 K CB -0.279 31.645 32.500 -0.960 0.000 0.714 124 K HN 0.159 nan 8.250 nan 0.000 0.440 125 D N -0.474 119.922 120.400 -0.006 0.000 2.144 125 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 125 D C 1.630 178.052 176.300 0.204 0.000 0.984 125 D CA 0.955 55.052 54.000 0.161 0.000 0.834 125 D CB -0.266 40.635 40.800 0.169 0.000 0.955 125 D HN 0.245 nan 8.370 nan 0.000 0.465 126 F N 2.007 121.978 119.950 0.035 0.000 2.060 126 F HA -0.117 4.409 4.527 -0.001 0.000 0.295 126 F C 2.157 177.993 175.800 0.061 0.000 1.120 126 F CA 1.190 59.222 58.000 0.053 0.000 1.205 126 F CB -0.648 38.367 39.000 0.025 0.000 0.986 126 F HN -0.026 nan 8.300 nan 0.000 0.470 127 I N -2.009 118.293 120.570 -0.445 0.000 2.493 127 I HA -0.150 4.019 4.170 -0.001 0.000 0.254 127 I C 2.368 178.366 176.117 -0.198 0.000 1.160 127 I CA 1.316 62.308 61.300 -0.513 0.000 1.445 127 I CB -1.189 36.626 38.000 -0.308 0.000 1.086 127 I HN 0.227 nan 8.210 nan 0.000 0.433 128 F N 2.621 122.432 119.950 -0.232 0.000 2.075 128 F HA -0.132 4.394 4.527 -0.001 0.000 0.297 128 F C 2.243 177.997 175.800 -0.076 0.000 1.113 128 F CA 1.915 59.827 58.000 -0.148 0.000 1.218 128 F CB -0.774 38.164 39.000 -0.103 0.000 0.984 128 F HN -0.117 nan 8.300 nan 0.000 0.472 129 V N -0.013 119.761 119.914 -0.234 0.000 2.343 129 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 129 V C 2.323 178.278 176.094 -0.233 0.000 1.051 129 V CA 1.991 64.116 62.300 -0.292 0.000 1.036 129 V CB -1.085 30.709 31.823 -0.049 0.000 0.654 129 V HN 0.391 nan 8.190 nan 0.000 0.451 130 F N 0.658 120.372 119.950 -0.393 0.000 2.161 130 F HA -0.251 4.275 4.527 -0.001 0.000 0.300 130 F C 2.519 178.155 175.800 -0.273 0.000 1.089 130 F CA 2.250 60.029 58.000 -0.369 0.000 1.282 130 F CB -0.176 38.461 39.000 -0.606 0.000 1.010 130 F HN 0.157 nan 8.300 nan 0.000 0.485 131 Q N -0.113 119.595 119.800 -0.154 0.000 2.435 131 Q HA -0.052 4.287 4.340 -0.001 0.000 0.207 131 Q C 1.892 177.762 176.000 -0.217 0.000 0.956 131 Q CA 0.542 56.251 55.803 -0.157 0.000 0.917 131 Q CB -0.076 28.610 28.738 -0.086 0.000 0.997 131 Q HN 0.492 nan 8.270 nan 0.000 0.497 132 L N -0.941 120.100 121.223 -0.303 0.000 2.376 132 L HA 0.042 4.381 4.340 -0.001 0.000 0.219 132 L C 1.414 178.161 176.870 -0.204 0.000 1.133 132 L CA 0.743 55.418 54.840 -0.275 0.000 0.816 132 L CB -0.275 41.574 42.059 -0.351 0.000 0.933 132 L HN 0.550 nan 8.230 nan 0.000 0.449 133 G N 0.557 109.215 108.800 -0.237 0.000 2.159 133 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 133 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 133 G C -0.044 174.752 174.900 -0.172 0.000 0.977 133 G CA 0.103 45.080 45.100 -0.205 0.000 0.652 133 G HN 0.186 nan 8.290 nan 0.000 0.531 134 L N 1.698 122.819 121.223 -0.169 0.000 2.261 134 L HA 0.489 4.828 4.340 -0.001 0.000 0.289 134 L C 1.398 178.187 176.870 -0.135 0.000 1.059 134 L CA -0.102 54.666 54.840 -0.120 0.000 0.816 134 L CB 0.602 42.606 42.059 -0.092 0.000 1.191 134 L HN 0.191 nan 8.230 nan 0.000 0.431 135 N N 2.801 121.430 118.700 -0.118 0.000 2.049 135 N HA -0.282 4.457 4.740 -0.001 0.000 0.198 135 N C 1.004 176.460 175.510 -0.089 0.000 1.030 135 N CA 2.351 55.325 53.050 -0.127 0.000 0.870 135 N CB 0.406 38.850 38.487 -0.070 0.000 1.045 135 N HN 0.795 nan 8.380 nan 0.000 0.434 136 E N -0.015 120.154 120.200 -0.051 0.000 2.038 136 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 136 E C 1.277 177.872 176.600 -0.009 0.000 1.000 136 E CA 1.479 57.866 56.400 -0.023 0.000 0.803 136 E CB -0.737 28.956 29.700 -0.012 0.000 0.750 136 E HN 0.636 nan 8.360 nan 0.000 0.448 140 D N 1.278 121.735 120.400 0.094 0.000 2.144 140 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 140 D C 2.004 178.385 176.300 0.135 0.000 0.978 140 D CA 1.973 56.027 54.000 0.090 0.000 0.833 140 D CB -0.200 40.640 40.800 0.067 0.000 0.961 140 D HN 0.513 nan 8.370 nan 0.000 0.470 141 S N 0.184 116.007 115.700 0.205 0.000 2.382 141 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 141 S C 1.967 176.775 174.600 0.348 0.000 1.027 141 S CA 0.530 58.912 58.200 0.304 0.000 0.991 141 S CB -0.519 62.905 63.200 0.375 0.000 0.823 141 S HN 0.213 nan 8.310 nan 0.000 0.469 142 L N 2.288 123.716 121.223 0.341 0.000 2.027 142 L HA 0.201 4.540 4.340 -0.001 0.000 0.206 142 L C 2.710 179.530 176.870 -0.084 0.000 1.074 142 L CA 1.778 56.630 54.840 0.021 0.000 0.745 142 L CB -1.368 40.786 42.059 0.158 0.000 0.898 142 L HN 0.326 nan 8.230 nan 0.000 0.433 143 A N -0.113 122.713 122.820 0.010 0.000 1.908 143 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 143 A C 2.294 179.881 177.584 0.005 0.000 1.181 143 A CA 2.298 54.330 52.037 -0.009 0.000 0.627 143 A CB -0.976 18.034 19.000 0.017 0.000 0.818 143 A HN 0.541 nan 8.150 nan 0.000 0.445 144 I N -1.069 119.528 120.570 0.045 0.000 2.179 144 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 144 I C 2.719 178.886 176.117 0.084 0.000 1.088 144 I CA 1.328 62.670 61.300 0.070 0.000 1.357 144 I CB -0.474 37.586 38.000 0.100 0.000 1.051 144 I HN 0.565 nan 8.210 nan 0.000 0.409 145 C N 0.660 119.992 119.300 0.054 0.000 2.429 145 C HA -0.221 4.238 4.460 -0.001 0.000 0.277 145 C C 2.978 178.075 174.990 0.178 0.000 1.262 145 C CA 1.697 60.771 59.018 0.094 0.000 1.733 145 C CB -1.008 26.637 27.740 -0.158 0.000 2.010 145 C HN 0.561 nan 8.230 nan 0.000 0.483 146 Q N 0.081 119.859 119.800 -0.037 0.000 2.084 146 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 146 Q C 2.099 178.109 176.000 0.016 0.000 0.978 146 Q CA 2.188 57.936 55.803 -0.092 0.000 0.844 146 Q CB -0.304 28.314 28.738 -0.200 0.000 0.898 146 Q HN 0.747 nan 8.270 nan 0.000 0.426 147 E N 0.807 121.024 120.200 0.028 0.000 2.072 147 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 147 E C 1.399 178.037 176.600 0.063 0.000 0.985 147 E CA 1.652 58.071 56.400 0.032 0.000 0.801 147 E CB -0.170 29.547 29.700 0.029 0.000 0.750 147 E HN 0.402 nan 8.360 nan 0.000 0.452 148 N N -0.269 118.514 118.700 0.139 0.000 2.459 148 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 148 N C 1.302 176.942 175.510 0.216 0.000 1.046 148 N CA 0.564 53.726 53.050 0.187 0.000 0.904 148 N CB -0.385 38.252 38.487 0.250 0.000 0.964 148 N HN 0.232 nan 8.380 nan 0.000 0.444 149 F N 1.351 121.283 119.950 -0.030 0.000 2.102 149 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 149 F C 2.141 177.692 175.800 -0.416 0.000 1.105 149 F CA 1.632 59.288 58.000 -0.574 0.000 1.239 149 F CB -0.668 37.739 39.000 -0.988 0.000 0.991 149 F HN -0.003 nan 8.300 nan 0.000 0.474 150 G N 0.346 108.928 108.800 -0.364 0.000 2.430 150 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.216 150 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.216 150 G C 1.741 176.498 174.900 -0.238 0.000 1.146 150 G CA 0.730 45.595 45.100 -0.391 0.000 0.793 150 G HN 0.430 nan 8.290 nan 0.000 0.537 151 L N -1.318 119.834 121.223 -0.119 0.000 2.156 151 L HA 0.203 4.543 4.340 -0.001 0.000 0.208 151 L C 2.145 178.992 176.870 -0.038 0.000 1.095 151 L CA 0.688 55.496 54.840 -0.054 0.000 0.770 151 L CB 0.049 42.109 42.059 0.002 0.000 0.914 151 L HN 0.299 nan 8.230 nan 0.000 0.439 152 L N -2.928 118.280 121.223 -0.024 0.000 1.978 152 L HA 0.007 4.346 4.340 -0.001 0.000 0.210 152 L C 1.388 178.317 176.870 0.098 0.000 1.184 152 L CA 0.184 55.046 54.840 0.038 0.000 1.208 152 L CB -0.679 41.439 42.059 0.099 0.000 2.497 152 L HN 0.194 nan 8.230 nan 0.000 0.519 153 W N 1.565 122.883 121.300 0.030 0.000 2.338 153 W HA 0.085 4.744 4.660 -0.002 0.000 0.304 153 W C 1.825 178.383 176.519 0.064 0.000 1.212 153 W CA 2.254 59.654 57.345 0.091 0.000 1.264 153 W CB -1.218 28.338 29.460 0.161 0.000 1.142 153 W HN 0.200 nan 8.180 nan 0.000 0.512 154 G N 0.410 108.810 108.800 -0.668 0.000 2.440 154 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.218 154 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.218 154 G C 1.434 176.211 174.900 -0.204 0.000 1.154 154 G CA 1.382 45.997 45.100 -0.808 0.000 0.767 154 G HN 0.422 nan 8.290 nan 0.000 0.552 155 Q N 0.476 120.175 119.800 -0.168 0.000 2.119 155 Q HA 0.034 4.373 4.340 -0.001 0.000 0.201 155 Q C 2.476 178.510 176.000 0.057 0.000 0.972 155 Q CA 1.509 57.283 55.803 -0.048 0.000 0.847 155 Q CB -0.193 28.517 28.738 -0.046 0.000 0.903 155 Q HN 0.489 nan 8.270 nan 0.000 0.433 156 K N -0.134 120.343 120.400 0.127 0.000 2.097 156 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 156 K C 2.080 178.816 176.600 0.226 0.000 1.049 156 K CA 1.241 57.650 56.287 0.204 0.000 0.933 156 K CB -0.270 32.391 32.500 0.268 0.000 0.717 156 K HN 0.283 nan 8.250 nan 0.000 0.442 157 L N 1.209 122.593 121.223 0.269 0.000 2.017 157 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 157 L C 2.273 179.225 176.870 0.136 0.000 1.073 157 L CA 1.251 56.255 54.840 0.273 0.000 0.745 157 L CB -0.264 42.046 42.059 0.418 0.000 0.894 157 L HN 0.054 nan 8.230 nan 0.000 0.432 158 V N -2.245 117.702 119.914 0.056 0.000 2.427 158 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 158 V C 2.194 178.279 176.094 -0.015 0.000 1.051 158 V CA 1.913 64.180 62.300 -0.055 0.000 1.048 158 V CB -1.205 30.526 31.823 -0.154 0.000 0.666 158 V HN 0.467 nan 8.190 nan 0.000 0.456 159 N N 0.727 119.452 118.700 0.041 0.000 2.120 159 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 159 N C 1.191 176.702 175.510 0.002 0.000 1.024 159 N CA 1.533 54.624 53.050 0.069 0.000 0.852 159 N CB -0.757 37.834 38.487 0.172 0.000 1.003 159 N HN 0.600 nan 8.380 nan 0.000 0.424 163 A N 1.997 124.677 122.820 -0.233 0.000 1.865 163 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 163 A C 1.983 179.485 177.584 -0.137 0.000 1.191 163 A CA 1.500 53.306 52.037 -0.386 0.000 0.623 163 A CB -0.688 17.694 19.000 -1.030 0.000 0.826 163 A HN 0.264 nan 8.150 nan 0.000 0.444 164 L N -1.643 119.538 121.223 -0.070 0.000 2.131 164 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 164 L C 2.610 179.512 176.870 0.053 0.000 1.092 164 L CA 1.738 56.582 54.840 0.008 0.000 0.759 164 L CB -0.645 41.429 42.059 0.025 0.000 0.903 164 L HN 0.657 nan 8.230 nan 0.000 0.435 165 H N 0.304 119.389 119.070 0.025 0.000 2.353 165 H HA -0.190 4.365 4.556 -0.001 0.000 0.300 165 H C 1.895 177.316 175.328 0.155 0.000 1.090 165 H CA 2.008 58.139 56.048 0.138 0.000 1.327 165 H CB 0.105 29.933 29.762 0.109 0.000 1.383 165 H HN 0.253 nan 8.280 nan 0.000 0.508 166 D N -0.304 120.190 120.400 0.157 0.000 2.144 166 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 166 D C 2.383 178.694 176.300 0.019 0.000 0.984 166 D CA 1.125 55.182 54.000 0.095 0.000 0.834 166 D CB -0.253 40.597 40.800 0.084 0.000 0.955 166 D HN 0.286 nan 8.370 nan 0.000 0.465 167 V N 1.165 121.076 119.914 -0.005 0.000 2.343 167 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 167 V C 2.474 178.511 176.094 -0.095 0.000 1.051 167 V CA 1.659 63.944 62.300 -0.024 0.000 1.036 167 V CB -0.358 31.464 31.823 -0.001 0.000 0.654 167 V HN 0.163 nan 8.190 nan 0.000 0.451 168 K N -1.204 119.076 120.400 -0.199 0.000 2.076 168 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 168 K C 2.029 178.309 176.600 -0.533 0.000 1.051 168 K CA 1.541 57.571 56.287 -0.428 0.000 0.949 168 K CB -0.083 32.006 32.500 -0.684 0.000 0.726 168 K HN 0.512 nan 8.250 nan 0.000 0.443 169 Y N 0.105 120.284 120.300 -0.202 0.000 2.524 169 Y HA 0.219 4.768 4.550 -0.002 0.000 0.270 169 Y C 1.108 176.957 175.900 -0.085 0.000 1.094 169 Y CA -0.154 57.841 58.100 -0.175 0.000 1.276 169 Y CB 0.122 38.395 38.460 -0.311 0.000 1.130 169 Y HN -0.092 nan 8.280 nan 0.000 0.536 170 S N 1.998 117.744 115.700 0.077 0.000 2.558 170 S HA 0.071 4.541 4.470 -0.001 0.000 0.288 170 S C -2.515 172.112 174.600 0.044 0.000 1.318 170 S CA -1.205 57.037 58.200 0.069 0.000 1.056 170 S CB 0.239 63.476 63.200 0.062 0.000 0.853 170 S HN -0.066 nan 8.310 nan 0.000 0.505 171 P HA 0.176 nan 4.420 nan 0.000 0.267 171 P C -0.270 177.045 177.300 0.025 0.000 1.209 171 P CA -0.156 62.963 63.100 0.032 0.000 0.763 171 P CB 0.448 32.167 31.700 0.032 0.000 0.816 172 K N 2.493 122.903 120.400 0.017 0.000 2.627 172 K HA 0.575 4.894 4.320 -0.001 0.000 0.269 172 K C 0.753 177.361 176.600 0.014 0.000 1.029 172 K CA -0.395 55.900 56.287 0.014 0.000 1.026 172 K CB -0.360 32.144 32.500 0.006 0.000 1.350 172 K HN 0.437 nan 8.250 nan 0.000 0.506 173 A N 0.425 123.253 122.820 0.012 0.000 2.925 173 A HA -0.229 4.090 4.320 -0.001 0.000 0.265 173 A C 0.039 177.632 177.584 0.014 0.000 1.419 173 A CA 1.041 53.085 52.037 0.012 0.000 0.807 173 A CB -1.692 17.314 19.000 0.010 0.000 1.043 173 A HN 0.554 nan 8.150 nan 0.000 0.600 174 R N -1.563 118.947 120.500 0.017 0.000 2.615 174 R HA 0.636 4.975 4.340 -0.001 0.000 0.270 174 R C 1.295 177.605 176.300 0.017 0.000 1.081 174 R CA 0.047 56.159 56.100 0.019 0.000 1.154 174 R CB 0.272 30.586 30.300 0.024 0.000 1.063 174 R HN 1.084 nan 8.270 nan 0.000 0.519 175 L N 0.000 121.233 121.223 0.017 0.000 2.949 175 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 175 L CA 0.000 54.849 54.840 0.014 0.000 0.813 175 L CB 0.000 nan 42.059 nan 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502