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 3kyp_1_D DATA FIRST_RESID 29 DATA SEQUENCE FMQDFEDIQK DIEQLDIKCA HEQMNIQKQY DEKKKPLFEK RDEIIQKIPG DATA SEQUENCE FWANTLRKHP ALSDIVPEDI DILNHLVKLD LKDNMDNNGS YKITFIFGEK DATA SEQUENCE AKEFMEPLTL VKHVXFDNXX XKVVECTRIK WKEGKNPIAX XXXXXXXXXX DATA SEQUENCE XXXXXXIFEW FTTDELQDKP DVGELIRREI WHNPLSYYL 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.872 175.800 0.121 0.000 0.967 29 F CA 0.000 58.040 58.000 0.066 0.000 1.383 29 F CB 0.000 39.041 39.000 0.069 0.000 1.145 30 M N 1.222 120.884 119.600 0.104 0.000 2.159 30 M HA -0.026 4.457 4.480 0.005 0.000 0.263 30 M C 2.092 178.458 176.300 0.110 0.000 1.063 30 M CA 2.638 58.003 55.300 0.109 0.000 1.110 30 M CB -0.462 32.170 32.600 0.053 0.000 1.374 30 M HN 0.632 nan 8.290 nan 0.000 0.411 31 Q N 0.201 120.048 119.800 0.078 0.000 2.049 31 Q HA -0.136 4.207 4.340 0.005 0.000 0.198 31 Q C 1.422 177.469 176.000 0.079 0.000 0.971 31 Q CA 1.932 57.774 55.803 0.064 0.000 0.833 31 Q CB -0.361 28.400 28.738 0.040 0.000 0.896 31 Q HN 0.459 nan 8.270 nan 0.000 0.434 32 D N -0.377 120.065 120.400 0.071 0.000 2.178 32 D HA -0.146 4.497 4.640 0.005 0.000 0.201 32 D C 1.476 177.822 176.300 0.077 0.000 0.980 32 D CA 0.782 54.808 54.000 0.045 0.000 0.842 32 D CB -0.283 40.519 40.800 0.004 0.000 0.948 32 D HN 0.241 nan 8.370 nan 0.000 0.472 33 F N 1.657 121.607 119.950 0.001 0.000 2.113 33 F HA -0.089 4.440 4.527 0.004 0.000 0.297 33 F C 2.402 178.202 175.800 0.001 0.000 1.103 33 F CA 1.135 59.136 58.000 0.001 0.000 1.248 33 F CB -0.302 38.699 39.000 0.001 0.000 0.999 33 F HN -0.086 nan 8.300 nan 0.000 0.475 34 E N -0.211 120.145 120.200 0.261 0.000 2.085 34 E HA -0.231 4.121 4.350 0.005 0.000 0.194 34 E C 1.787 178.450 176.600 0.105 0.000 0.994 34 E CA 1.693 58.175 56.400 0.136 0.000 0.801 34 E CB -0.118 29.626 29.700 0.073 0.000 0.743 34 E HN 0.362 nan 8.360 nan 0.000 0.453 35 D N 0.595 121.047 120.400 0.088 0.000 2.084 35 D HA -0.143 4.499 4.640 0.005 0.000 0.196 35 D C 2.134 178.464 176.300 0.051 0.000 0.985 35 D CA 0.782 54.814 54.000 0.054 0.000 0.826 35 D CB -0.349 40.472 40.800 0.035 0.000 0.978 35 D HN 0.264 nan 8.370 nan 0.000 0.456 36 I N 0.749 121.348 120.570 0.049 0.000 2.194 36 I HA -0.352 3.821 4.170 0.005 0.000 0.246 36 I C 2.415 178.568 176.117 0.059 0.000 1.093 36 I CA 1.208 62.523 61.300 0.025 0.000 1.355 36 I CB 0.118 38.096 38.000 -0.035 0.000 1.046 36 I HN -0.069 nan 8.210 nan 0.000 0.413 37 Q N 0.918 120.790 119.800 0.120 0.000 2.096 37 Q HA -0.271 4.072 4.340 0.005 0.000 0.204 37 Q C 2.025 178.066 176.000 0.068 0.000 0.982 37 Q CA 1.877 57.754 55.803 0.123 0.000 0.850 37 Q CB -0.068 28.765 28.738 0.159 0.000 0.901 37 Q HN 0.216 nan 8.270 nan 0.000 0.422 38 K N 0.327 120.760 120.400 0.055 0.000 2.147 38 K HA -0.099 4.223 4.320 0.005 0.000 0.205 38 K C 1.505 178.121 176.600 0.027 0.000 1.049 38 K CA 1.394 57.702 56.287 0.034 0.000 0.936 38 K CB -0.078 32.439 32.500 0.028 0.000 0.722 38 K HN 0.305 nan 8.250 nan 0.000 0.446 39 D N 0.336 120.752 120.400 0.027 0.000 2.103 39 D HA -0.113 4.530 4.640 0.005 0.000 0.199 39 D C 1.868 178.180 176.300 0.020 0.000 0.978 39 D CA 1.350 55.361 54.000 0.019 0.000 0.829 39 D CB -0.209 40.599 40.800 0.013 0.000 0.981 39 D HN 0.349 nan 8.370 nan 0.000 0.464 40 I N -0.228 120.358 120.570 0.026 0.000 2.454 40 I HA -0.161 4.012 4.170 0.005 0.000 0.254 40 I C 2.160 178.293 176.117 0.027 0.000 1.156 40 I CA 1.413 62.729 61.300 0.027 0.000 1.433 40 I CB -0.109 37.911 38.000 0.034 0.000 1.082 40 I HN -0.222 nan 8.210 nan 0.000 0.432 41 E N 1.173 121.390 120.200 0.028 0.000 2.107 41 E HA -0.189 4.163 4.350 0.005 0.000 0.191 41 E C 2.256 178.868 176.600 0.019 0.000 0.982 41 E CA 1.226 57.640 56.400 0.024 0.000 0.809 41 E CB -0.134 29.581 29.700 0.024 0.000 0.756 41 E HN 0.490 nan 8.360 nan 0.000 0.459 42 Q N -0.033 119.777 119.800 0.016 0.000 2.170 42 Q HA -0.087 4.256 4.340 0.005 0.000 0.203 42 Q C 2.338 178.346 176.000 0.014 0.000 0.976 42 Q CA 0.931 56.740 55.803 0.010 0.000 0.858 42 Q CB -0.228 28.513 28.738 0.006 0.000 0.907 42 Q HN 0.394 nan 8.270 nan 0.000 0.433 43 L N 0.567 121.801 121.223 0.018 0.000 2.056 43 L HA -0.189 4.154 4.340 0.005 0.000 0.207 43 L C 1.899 178.785 176.870 0.028 0.000 1.078 43 L CA 0.971 55.825 54.840 0.022 0.000 0.749 43 L CB -0.523 41.548 42.059 0.021 0.000 0.901 43 L HN 0.120 nan 8.230 nan 0.000 0.433 44 D N 0.714 121.130 120.400 0.026 0.000 2.103 44 D HA -0.210 4.433 4.640 0.005 0.000 0.190 44 D C 2.254 178.575 176.300 0.036 0.000 0.997 44 D CA 1.491 55.509 54.000 0.029 0.000 0.833 44 D CB -0.254 40.561 40.800 0.025 0.000 0.961 44 D HN 0.266 nan 8.370 nan 0.000 0.447 45 I N 0.764 121.353 120.570 0.032 0.000 2.118 45 I HA -0.305 3.867 4.170 0.005 0.000 0.241 45 I C 2.536 178.693 176.117 0.067 0.000 1.070 45 I CA 1.290 62.614 61.300 0.040 0.000 1.327 45 I CB -0.289 37.722 38.000 0.018 0.000 1.034 45 I HN 0.008 nan 8.210 nan 0.000 0.405 46 K N 0.387 120.817 120.400 0.050 0.000 2.063 46 K HA -0.273 4.050 4.320 0.005 0.000 0.208 46 K C 2.420 179.078 176.600 0.096 0.000 1.048 46 K CA 2.030 58.358 56.287 0.069 0.000 0.928 46 K CB -0.301 32.221 32.500 0.038 0.000 0.713 46 K HN 0.494 nan 8.250 nan 0.000 0.442 47 C N 0.369 119.709 119.300 0.066 0.000 2.453 47 C HA 0.050 4.513 4.460 0.005 0.000 0.277 47 C C 2.792 177.819 174.990 0.062 0.000 1.262 47 C CA 1.151 60.203 59.018 0.056 0.000 1.718 47 C CB -1.016 26.748 27.740 0.040 0.000 2.031 47 C HN 0.579 nan 8.230 nan 0.000 0.480 48 A N -0.448 122.412 122.820 0.066 0.000 1.933 48 A HA -0.224 4.099 4.320 0.005 0.000 0.218 48 A C 2.281 179.911 177.584 0.076 0.000 1.175 48 A CA 1.906 53.979 52.037 0.060 0.000 0.628 48 A CB -1.321 17.711 19.000 0.054 0.000 0.814 48 A HN 0.899 nan 8.150 nan 0.000 0.444 49 H N -0.051 119.028 119.070 0.016 0.000 2.321 49 H HA -0.103 4.456 4.556 0.005 0.000 0.300 49 H C 1.830 177.172 175.328 0.023 0.000 1.087 49 H CA 1.871 57.929 56.048 0.017 0.000 1.319 49 H CB -0.005 29.765 29.762 0.014 0.000 1.379 49 H HN 0.639 nan 8.280 nan 0.000 0.501 50 E N 0.159 120.353 120.200 -0.009 0.000 2.204 50 E HA -0.193 4.160 4.350 0.005 0.000 0.194 50 E C 2.342 178.917 176.600 -0.041 0.000 0.989 50 E CA 0.662 57.032 56.400 -0.049 0.000 0.824 50 E CB 0.023 29.743 29.700 0.033 0.000 0.756 50 E HN 0.493 nan 8.360 nan 0.000 0.477 51 Q N 0.210 120.003 119.800 -0.012 0.000 2.046 51 Q HA -0.144 4.199 4.340 0.005 0.000 0.200 51 Q C 2.027 178.025 176.000 -0.003 0.000 0.975 51 Q CA 1.177 56.984 55.803 0.008 0.000 0.836 51 Q CB 0.025 28.774 28.738 0.020 0.000 0.896 51 Q HN 0.119 nan 8.270 nan 0.000 0.428 52 M N 0.369 119.948 119.600 -0.036 0.000 2.117 52 M HA -0.147 4.336 4.480 0.005 0.000 0.262 52 M C 1.362 177.623 176.300 -0.064 0.000 1.065 52 M CA 1.663 56.937 55.300 -0.042 0.000 1.114 52 M CB -0.348 32.219 32.600 -0.056 0.000 1.361 52 M HN 0.254 nan 8.290 nan 0.000 0.408 53 N N -0.179 118.432 118.700 -0.148 0.000 2.084 53 N HA -0.124 4.619 4.740 0.005 0.000 0.190 53 N C 1.703 177.193 175.510 -0.032 0.000 1.030 53 N CA 1.720 54.692 53.050 -0.130 0.000 0.849 53 N CB -0.299 38.064 38.487 -0.207 0.000 1.012 53 N HN 0.560 nan 8.380 nan 0.000 0.423 54 I N -0.514 120.061 120.570 0.009 0.000 3.111 54 I HA -0.082 4.091 4.170 0.005 0.000 0.272 54 I C 2.170 178.401 176.117 0.190 0.000 1.268 54 I CA 0.791 62.142 61.300 0.085 0.000 1.467 54 I CB 0.035 38.107 38.000 0.120 0.000 1.087 54 I HN 0.030 nan 8.210 nan 0.000 0.467 55 Q N 2.385 122.259 119.800 0.123 0.000 1.994 55 Q HA -0.155 4.188 4.340 0.005 0.000 0.198 55 Q C 2.101 178.198 176.000 0.162 0.000 0.976 55 Q CA 2.132 58.024 55.803 0.148 0.000 0.828 55 Q CB -0.132 28.655 28.738 0.082 0.000 0.894 55 Q HN 0.492 nan 8.270 nan 0.000 0.432 56 K N 0.087 120.543 120.400 0.092 0.000 2.103 56 K HA -0.228 4.095 4.320 0.005 0.000 0.207 56 K C 2.186 178.828 176.600 0.071 0.000 1.048 56 K CA 1.500 57.834 56.287 0.078 0.000 0.930 56 K CB -0.211 32.311 32.500 0.037 0.000 0.716 56 K HN 0.367 nan 8.250 nan 0.000 0.444 57 Q N -0.224 119.597 119.800 0.036 0.000 2.234 57 Q HA -0.199 4.144 4.340 0.005 0.000 0.206 57 Q C 1.198 177.129 176.000 -0.116 0.000 0.980 57 Q CA 1.518 57.286 55.803 -0.059 0.000 0.869 57 Q CB 0.069 28.731 28.738 -0.126 0.000 0.912 57 Q HN 0.415 nan 8.270 nan 0.000 0.436 58 Y N -0.339 119.984 120.300 0.039 0.000 2.436 58 Y HA -0.006 4.547 4.550 0.006 0.000 0.288 58 Y C 1.813 177.756 175.900 0.072 0.000 1.112 58 Y CA 0.575 58.702 58.100 0.045 0.000 1.220 58 Y CB 0.405 38.893 38.460 0.047 0.000 1.073 58 Y HN 0.118 nan 8.280 nan 0.000 0.552 59 D N 0.518 121.066 120.400 0.246 0.000 2.218 59 D HA -0.173 4.470 4.640 0.005 0.000 0.204 59 D C 1.544 177.956 176.300 0.188 0.000 0.976 59 D CA 1.471 55.615 54.000 0.240 0.000 0.853 59 D CB -0.059 40.865 40.800 0.207 0.000 0.939 59 D HN 0.675 nan 8.370 nan 0.000 0.481 60 E N 0.241 120.511 120.200 0.116 0.000 2.478 60 E HA -0.009 4.344 4.350 0.005 0.000 0.194 60 E C 1.599 178.233 176.600 0.056 0.000 1.045 60 E CA 0.296 56.744 56.400 0.079 0.000 0.868 60 E CB 0.155 29.879 29.700 0.040 0.000 0.885 60 E HN 0.057 nan 8.360 nan 0.000 0.505 61 K N 1.159 121.595 120.400 0.060 0.000 2.166 61 K HA 0.006 4.329 4.320 0.005 0.000 0.201 61 K C 2.009 178.629 176.600 0.033 0.000 1.052 61 K CA 1.076 57.383 56.287 0.034 0.000 0.969 61 K CB 0.210 32.728 32.500 0.030 0.000 0.761 61 K HN 0.096 nan 8.250 nan 0.000 0.459 62 K N 0.549 120.974 120.400 0.042 0.000 2.374 62 K HA 0.071 4.393 4.320 0.005 0.000 0.196 62 K C 1.583 178.121 176.600 -0.104 0.000 1.023 62 K CA 0.275 56.497 56.287 -0.108 0.000 1.103 62 K CB 0.406 32.769 32.500 -0.228 0.000 0.848 62 K HN -0.127 nan 8.250 nan 0.000 0.528 63 K N 2.213 122.681 120.400 0.114 0.000 2.044 63 K HA -0.103 4.220 4.320 0.005 0.000 0.210 63 K C -0.740 175.956 176.600 0.160 0.000 1.049 63 K CA 1.557 57.990 56.287 0.243 0.000 0.927 63 K CB -0.652 31.961 32.500 0.188 0.000 0.713 63 K HN 0.155 nan 8.250 nan 0.000 0.443 64 P HA -0.157 nan 4.420 nan 0.000 0.218 64 P C 1.426 178.730 177.300 0.008 0.000 1.149 64 P CA 1.202 64.327 63.100 0.042 0.000 0.817 64 P CB -0.033 31.677 31.700 0.017 0.000 0.785 65 L N -2.174 119.004 121.223 -0.075 0.000 2.201 65 L HA -0.101 4.241 4.340 0.005 0.000 0.212 65 L C 2.509 179.303 176.870 -0.126 0.000 1.105 65 L CA 1.191 55.937 54.840 -0.156 0.000 0.775 65 L CB -0.772 41.115 42.059 -0.287 0.000 0.913 65 L HN -0.126 nan 8.230 nan 0.000 0.440 66 F N 0.340 120.312 119.950 0.036 0.000 2.367 66 F HA -0.102 4.428 4.527 0.004 0.000 0.298 66 F C 2.383 178.204 175.800 0.035 0.000 1.094 66 F CA 0.634 58.661 58.000 0.045 0.000 1.409 66 F CB -0.462 38.621 39.000 0.138 0.000 1.064 66 F HN 0.082 nan 8.300 nan 0.000 0.528 67 E N 0.558 120.880 120.200 0.203 0.000 2.331 67 E HA -0.203 4.149 4.350 0.005 0.000 0.199 67 E C 2.003 178.643 176.600 0.066 0.000 1.008 67 E CA 0.666 57.139 56.400 0.121 0.000 0.843 67 E CB -0.154 29.596 29.700 0.083 0.000 0.761 67 E HN 0.186 nan 8.360 nan 0.000 0.507 68 K N 2.171 122.596 120.400 0.042 0.000 2.585 68 K HA -0.176 4.146 4.320 0.005 0.000 0.194 68 K C 1.129 177.707 176.600 -0.037 0.000 1.037 68 K CA 0.849 57.126 56.287 -0.016 0.000 0.964 68 K CB -0.434 32.035 32.500 -0.051 0.000 0.787 68 K HN 0.210 nan 8.250 nan 0.000 0.488 69 R N 0.358 120.866 120.500 0.013 0.000 2.387 69 R HA -0.020 4.323 4.340 0.005 0.000 0.203 69 R C 0.119 176.398 176.300 -0.034 0.000 1.121 69 R CA 0.769 56.864 56.100 -0.008 0.000 1.129 69 R CB -0.176 30.176 30.300 0.087 0.000 0.905 69 R HN 0.067 nan 8.270 nan 0.000 0.477 70 D N 1.385 121.759 120.400 -0.044 0.000 2.194 70 D HA -0.096 4.547 4.640 0.005 0.000 0.204 70 D C 1.267 177.512 176.300 -0.093 0.000 0.964 70 D CA 0.830 54.803 54.000 -0.044 0.000 0.846 70 D CB 0.136 40.918 40.800 -0.030 0.000 0.962 70 D HN 0.304 nan 8.370 nan 0.000 0.490 71 E N 1.091 121.205 120.200 -0.144 0.000 2.021 71 E HA -0.134 4.219 4.350 0.005 0.000 0.200 71 E C 2.243 178.673 176.600 -0.282 0.000 1.015 71 E CA 0.735 57.007 56.400 -0.214 0.000 0.824 71 E CB -0.274 29.251 29.700 -0.291 0.000 0.762 71 E HN 0.259 nan 8.360 nan 0.000 0.454 72 I N 0.574 120.917 120.570 -0.379 0.000 2.248 72 I HA -0.229 3.944 4.170 0.005 0.000 0.248 72 I C 1.145 177.159 176.117 -0.173 0.000 1.107 72 I CA 0.383 61.417 61.300 -0.443 0.000 1.373 72 I CB -0.343 37.375 38.000 -0.471 0.000 1.055 72 I HN 0.092 nan 8.210 nan 0.000 0.418 73 I N 0.725 121.243 120.570 -0.086 0.000 3.161 73 I HA -0.189 3.984 4.170 0.005 0.000 0.284 73 I C 1.854 177.953 176.117 -0.029 0.000 1.252 73 I CA 0.439 61.729 61.300 -0.017 0.000 1.374 73 I CB 0.300 38.299 38.000 -0.000 0.000 1.359 73 I HN 0.313 nan 8.210 nan 0.000 0.606 74 Q N 1.989 121.793 119.800 0.005 0.000 2.581 74 Q HA -0.426 3.916 4.340 0.005 0.000 0.234 74 Q C 1.806 177.798 176.000 -0.014 0.000 1.160 74 Q CA 2.829 58.636 55.803 0.008 0.000 1.019 74 Q CB -0.458 28.287 28.738 0.012 0.000 0.978 74 Q HN 0.482 nan 8.270 nan 0.000 0.558 75 K N -0.018 120.360 120.400 -0.037 0.000 2.169 75 K HA -0.152 4.171 4.320 0.005 0.000 0.213 75 K C 0.655 177.219 176.600 -0.061 0.000 1.050 75 K CA 1.726 57.980 56.287 -0.055 0.000 0.935 75 K CB -0.176 32.271 32.500 -0.088 0.000 0.722 75 K HN 0.423 nan 8.250 nan 0.000 0.468 76 I N 0.719 121.237 120.570 -0.086 0.000 2.495 76 I HA 0.209 4.382 4.170 0.005 0.000 0.277 76 I C -2.542 173.572 176.117 -0.006 0.000 1.045 76 I CA -2.464 58.792 61.300 -0.074 0.000 1.135 76 I CB 1.829 39.691 38.000 -0.230 0.000 1.241 76 I HN -0.207 nan 8.210 nan 0.000 0.469 77 P HA 0.000 nan 4.420 nan 0.000 0.261 77 P C 0.940 178.291 177.300 0.086 0.000 1.183 77 P CA 0.561 63.707 63.100 0.076 0.000 0.761 77 P CB 0.462 32.215 31.700 0.088 0.000 0.785 78 G N 3.240 112.079 108.800 0.065 0.000 2.395 78 G HA2 -0.328 3.635 3.960 0.005 0.000 0.300 78 G HA3 -0.328 3.635 3.960 0.005 0.000 0.300 78 G C 0.543 175.422 174.900 -0.036 0.000 0.998 78 G CA 0.226 45.300 45.100 -0.044 0.000 1.046 78 G HN 0.508 nan 8.290 nan 0.000 0.513 79 F N -0.712 119.127 119.950 -0.186 0.000 2.046 79 F HA -0.008 4.522 4.527 0.005 0.000 0.297 79 F C 2.387 178.018 175.800 -0.282 0.000 1.123 79 F CA 2.256 60.026 58.000 -0.384 0.000 1.199 79 F CB -0.432 38.151 39.000 -0.695 0.000 0.972 79 F HN 0.332 nan 8.300 nan 0.000 0.474 80 W N 0.422 121.582 121.300 -0.233 0.000 2.335 80 W HA -0.168 4.495 4.660 0.004 0.000 0.311 80 W C 2.694 179.053 176.519 -0.267 0.000 1.213 80 W CA 1.567 58.734 57.345 -0.296 0.000 1.274 80 W CB -1.005 28.388 29.460 -0.111 0.000 1.148 80 W HN 0.152 nan 8.180 nan 0.000 0.498 81 A N 0.420 123.224 122.820 -0.027 0.000 1.986 81 A HA -0.282 4.041 4.320 0.005 0.000 0.220 81 A C 1.542 179.079 177.584 -0.078 0.000 1.171 81 A CA 2.381 54.346 52.037 -0.121 0.000 0.640 81 A CB -0.930 17.730 19.000 -0.567 0.000 0.811 81 A HN 0.468 nan 8.150 nan 0.000 0.451 82 N N -1.921 116.713 118.700 -0.109 0.000 2.356 82 N HA 0.039 4.782 4.740 0.005 0.000 0.178 82 N C 1.420 176.876 175.510 -0.091 0.000 1.075 82 N CA 0.981 53.994 53.050 -0.062 0.000 0.889 82 N CB 0.170 38.655 38.487 -0.003 0.000 0.999 82 N HN 0.402 nan 8.380 nan 0.000 0.464 83 T N 0.545 114.960 114.554 -0.232 0.000 2.809 83 T HA 0.078 4.431 4.350 0.005 0.000 0.260 83 T C 1.819 176.473 174.700 -0.076 0.000 1.039 83 T CA 0.629 62.584 62.100 -0.242 0.000 1.141 83 T CB -0.121 68.367 68.868 -0.634 0.000 0.869 83 T HN 0.057 nan 8.240 nan 0.000 0.437 84 L N 0.719 121.935 121.223 -0.012 0.000 1.948 84 L HA -0.052 4.291 4.340 0.005 0.000 0.212 84 L C 2.835 179.714 176.870 0.016 0.000 1.074 84 L CA 1.455 56.300 54.840 0.010 0.000 0.753 84 L CB -0.561 41.531 42.059 0.056 0.000 0.888 84 L HN 0.109 nan 8.230 nan 0.000 0.432 85 R N 1.356 121.873 120.500 0.027 0.000 2.204 85 R HA -0.215 4.128 4.340 0.005 0.000 0.253 85 R C 1.430 177.756 176.300 0.043 0.000 1.172 85 R CA 1.855 57.977 56.100 0.036 0.000 0.994 85 R CB -0.140 30.182 30.300 0.036 0.000 0.874 85 R HN 0.449 nan 8.270 nan 0.000 0.462 86 K N -0.473 119.952 120.400 0.041 0.000 2.675 86 K HA 0.037 4.359 4.320 0.005 0.000 0.213 86 K C -0.300 176.366 176.600 0.110 0.000 1.074 86 K CA -0.445 55.878 56.287 0.059 0.000 1.172 86 K CB 0.104 32.622 32.500 0.030 0.000 0.927 86 K HN 0.092 nan 8.250 nan 0.000 0.471 87 H N 2.158 121.214 119.070 -0.025 0.000 2.562 87 H HA 0.201 4.759 4.556 0.004 0.000 0.352 87 H C -2.398 172.943 175.328 0.022 0.000 1.125 87 H CA -1.861 54.149 56.048 -0.063 0.000 1.379 87 H CB 1.066 30.695 29.762 -0.223 0.000 1.464 87 H HN -0.055 nan 8.280 nan 0.000 0.563 88 P HA -0.105 nan 4.420 nan 0.000 0.238 88 P C 0.154 177.612 177.300 0.263 0.000 1.090 88 P CA 1.606 64.820 63.100 0.191 0.000 0.944 88 P CB -0.586 31.173 31.700 0.099 0.000 0.881 89 A N 2.449 125.355 122.820 0.144 0.000 5.578 89 A HA -0.138 4.185 4.320 0.005 0.000 0.312 89 A C 2.070 179.692 177.584 0.062 0.000 1.861 89 A CA 2.727 54.816 52.037 0.086 0.000 0.719 89 A CB -1.868 17.170 19.000 0.063 0.000 1.323 89 A HN 1.119 nan 8.150 nan 0.000 0.387 90 L N -4.164 117.066 121.223 0.013 0.000 3.601 90 L HA -0.395 3.948 4.340 0.005 0.000 0.053 90 L C 2.805 179.637 176.870 -0.065 0.000 4.292 90 L CA 4.267 59.075 54.840 -0.054 0.000 0.729 90 L CB -2.378 nan 42.059 nan 0.000 3.467 90 L HN 2.358 nan 8.230 nan 0.000 0.777 91 S N -0.150 115.498 115.700 -0.086 0.000 2.436 91 S HA -0.010 4.463 4.470 0.005 0.000 0.228 91 S C 1.318 175.924 174.600 0.009 0.000 1.014 91 S CA 0.875 59.044 58.200 -0.053 0.000 0.950 91 S CB -0.467 62.687 63.200 -0.077 0.000 0.784 91 S HN 1.177 nan 8.310 nan 0.000 0.504 92 D N 2.280 122.697 120.400 0.029 0.000 2.368 92 D HA -0.112 4.531 4.640 0.005 0.000 0.250 92 D C 0.629 176.945 176.300 0.028 0.000 1.142 92 D CA 0.345 54.367 54.000 0.037 0.000 0.925 92 D CB -0.588 40.242 40.800 0.050 0.000 0.896 92 D HN 0.603 nan 8.370 nan 0.000 0.525 93 I N -2.761 117.822 120.570 0.022 0.000 2.891 93 I HA 0.300 4.473 4.170 0.005 0.000 0.327 93 I C -0.595 175.536 176.117 0.024 0.000 1.479 93 I CA -0.927 60.385 61.300 0.019 0.000 0.856 93 I CB 0.594 38.601 38.000 0.013 0.000 1.750 93 I HN -0.205 nan 8.210 nan 0.000 0.575 94 V N 2.379 122.315 119.914 0.038 0.000 2.716 94 V HA 0.619 4.741 4.120 0.005 0.000 0.304 94 V C -1.976 174.151 176.094 0.055 0.000 1.053 94 V CA -1.654 60.683 62.300 0.062 0.000 0.984 94 V CB 1.832 33.717 31.823 0.104 0.000 1.021 94 V HN 0.216 nan 8.190 nan 0.000 0.467 95 P HA 0.093 nan 4.420 nan 0.000 0.265 95 P C 0.534 177.847 177.300 0.022 0.000 1.193 95 P CA 0.231 63.351 63.100 0.033 0.000 0.765 95 P CB 0.362 32.080 31.700 0.030 0.000 0.823 96 E N 1.603 121.810 120.200 0.012 0.000 2.204 96 E HA -0.252 4.101 4.350 0.005 0.000 0.195 96 E C 0.352 176.947 176.600 -0.008 0.000 0.990 96 E CA 1.258 57.664 56.400 0.009 0.000 0.821 96 E CB -0.411 29.293 29.700 0.006 0.000 0.750 96 E HN 0.344 nan 8.360 nan 0.000 0.477 97 D N 0.751 121.135 120.400 -0.027 0.000 2.218 97 D HA -0.121 4.522 4.640 0.005 0.000 0.204 97 D C 1.710 177.963 176.300 -0.079 0.000 0.976 97 D CA 0.588 54.553 54.000 -0.059 0.000 0.853 97 D CB -0.146 40.607 40.800 -0.077 0.000 0.939 97 D HN 0.246 nan 8.370 nan 0.000 0.481 98 I N 1.098 121.629 120.570 -0.065 0.000 2.394 98 I HA -0.180 3.993 4.170 0.005 0.000 0.251 98 I C 1.492 177.583 176.117 -0.044 0.000 1.136 98 I CA 1.174 62.408 61.300 -0.110 0.000 1.425 98 I CB -0.027 37.918 38.000 -0.091 0.000 1.079 98 I HN -0.121 nan 8.210 nan 0.000 0.425 99 D N 0.605 121.022 120.400 0.028 0.000 2.077 99 D HA -0.134 4.509 4.640 0.005 0.000 0.196 99 D C 2.194 178.575 176.300 0.136 0.000 0.986 99 D CA 1.996 56.081 54.000 0.141 0.000 0.829 99 D CB -0.464 40.425 40.800 0.148 0.000 0.983 99 D HN 0.474 nan 8.370 nan 0.000 0.453 100 I N -0.579 119.974 120.570 -0.028 0.000 2.730 100 I HA -0.170 4.003 4.170 0.005 0.000 0.266 100 I C 2.149 178.184 176.117 -0.138 0.000 1.228 100 I CA 1.005 62.200 61.300 -0.174 0.000 1.445 100 I CB -0.279 37.648 38.000 -0.121 0.000 1.102 100 I HN -0.006 nan 8.210 nan 0.000 0.464 101 L N 0.650 121.862 121.223 -0.018 0.000 2.433 101 L HA 0.229 4.572 4.340 0.005 0.000 0.200 101 L C 1.497 178.517 176.870 0.251 0.000 1.059 101 L CA 0.421 55.271 54.840 0.017 0.000 0.835 101 L CB -0.162 41.834 42.059 -0.106 0.000 1.076 101 L HN 0.082 nan 8.230 nan 0.000 0.481 102 N N 1.031 119.891 118.700 0.267 0.000 2.818 102 N HA -0.124 4.619 4.740 0.005 0.000 0.248 102 N C -0.774 175.002 175.510 0.443 0.000 1.481 102 N CA 0.438 53.698 53.050 0.350 0.000 0.973 102 N CB -0.610 37.980 38.487 0.171 0.000 1.334 102 N HN 0.419 nan 8.380 nan 0.000 0.535 103 H N -0.266 118.964 119.070 0.267 0.000 2.328 103 H HA 0.231 4.790 4.556 0.005 0.000 0.230 103 H C 0.062 175.522 175.328 0.219 0.000 1.481 103 H CA -0.614 55.559 56.048 0.207 0.000 1.306 103 H CB -0.117 29.741 29.762 0.160 0.000 1.531 103 H HN 0.195 nan 8.280 nan 0.000 0.533 104 L N -2.044 119.246 121.223 0.112 0.000 2.418 104 L HA 0.346 4.689 4.340 0.005 0.000 0.265 104 L C 0.492 177.338 176.870 -0.039 0.000 1.143 104 L CA -0.607 54.050 54.840 -0.304 0.000 0.809 104 L CB 0.864 42.347 42.059 -0.960 0.000 1.124 104 L HN 0.044 nan 8.230 nan 0.000 0.456 105 V N 0.596 120.484 119.914 -0.043 0.000 2.446 105 V HA 0.051 4.174 4.120 0.005 0.000 0.244 105 V C 0.865 177.016 176.094 0.095 0.000 1.039 105 V CA 1.412 63.752 62.300 0.066 0.000 1.045 105 V CB -0.613 31.252 31.823 0.069 0.000 0.681 105 V HN 0.942 nan 8.190 nan 0.000 0.459 106 K N -0.122 120.266 120.400 -0.021 0.000 2.498 106 K HA 0.614 4.937 4.320 0.005 0.000 0.254 106 K C -1.782 174.654 176.600 -0.274 0.000 0.933 106 K CA -0.643 55.637 56.287 -0.012 0.000 0.806 106 K CB 2.528 35.043 32.500 0.024 0.000 1.301 106 K HN 0.139 nan 8.250 nan 0.000 0.432 107 L N 2.346 123.359 121.223 -0.351 0.000 2.381 107 L HA 0.610 4.953 4.340 0.005 0.000 0.268 107 L C -1.781 174.937 176.870 -0.252 0.000 0.997 107 L CA -0.439 53.982 54.840 -0.698 0.000 0.818 107 L CB 2.033 43.140 42.059 -1.586 0.000 1.310 107 L HN 0.785 nan 8.230 nan 0.000 0.416 108 D N 3.752 123.991 120.400 -0.268 0.000 2.934 108 D HA 0.400 5.043 4.640 0.005 0.000 0.230 108 D C -1.854 174.230 176.300 -0.359 0.000 1.204 108 D CA -0.247 53.669 54.000 -0.141 0.000 0.873 108 D CB 2.529 43.280 40.800 -0.083 0.000 1.645 108 D HN 0.410 nan 8.370 nan 0.000 0.502 109 L N 2.338 123.127 121.223 -0.723 0.000 2.342 109 L HA 0.688 5.031 4.340 0.005 0.000 0.271 109 L C -1.381 175.035 176.870 -0.758 0.000 1.008 109 L CA -0.437 53.811 54.840 -0.986 0.000 0.818 109 L CB 1.595 42.519 42.059 -1.892 0.000 1.296 109 L HN 0.464 nan 8.230 nan 0.000 0.427 110 K N 2.515 122.665 120.400 -0.417 0.000 2.550 110 K HA 0.378 4.701 4.320 0.005 0.000 0.252 110 K C -1.872 174.679 176.600 -0.081 0.000 0.943 110 K CA -0.559 55.597 56.287 -0.219 0.000 0.806 110 K CB 2.010 34.437 32.500 -0.122 0.000 1.289 110 K HN 0.546 nan 8.250 nan 0.000 0.435 111 D N 2.540 122.920 120.400 -0.033 0.000 2.440 111 D HA 0.356 4.999 4.640 0.005 0.000 0.252 111 D C -1.175 175.130 176.300 0.009 0.000 1.180 111 D CA -0.413 53.594 54.000 0.012 0.000 0.894 111 D CB 0.930 41.759 40.800 0.048 0.000 1.111 111 D HN 0.284 nan 8.370 nan 0.000 0.544 112 N N 2.844 121.542 118.700 -0.002 0.000 2.875 112 N HA 0.261 5.004 4.740 0.005 0.000 0.253 112 N C -1.307 174.203 175.510 -0.000 0.000 1.296 112 N CA -0.364 52.689 53.050 0.005 0.000 0.816 112 N CB 1.524 40.022 38.487 0.018 0.000 1.504 112 N HN 0.387 nan 8.380 nan 0.000 0.582 113 M N 0.988 120.584 119.600 -0.007 0.000 2.860 113 M HA 0.133 4.616 4.480 0.005 0.000 0.270 113 M C -0.842 175.456 176.300 -0.004 0.000 0.988 113 M CA -0.153 55.145 55.300 -0.003 0.000 0.807 113 M CB 0.968 33.561 32.600 -0.013 0.000 1.708 113 M HN 0.184 nan 8.290 nan 0.000 0.558 114 D N 2.467 122.874 120.400 0.012 0.000 2.207 114 D HA -0.191 4.451 4.640 0.005 0.000 0.262 114 D C 0.185 176.484 176.300 -0.002 0.000 1.356 114 D CA 2.946 56.957 54.000 0.018 0.000 1.126 114 D CB -0.342 40.470 40.800 0.020 0.000 1.921 114 D HN 0.860 nan 8.370 nan 0.000 0.634 115 N N 0.466 119.161 118.700 -0.009 0.000 2.344 115 N HA 0.112 4.855 4.740 0.005 0.000 0.236 115 N C 0.840 176.323 175.510 -0.046 0.000 1.279 115 N CA 0.770 53.808 53.050 -0.020 0.000 0.882 115 N CB -0.371 38.105 38.487 -0.018 0.000 1.110 115 N HN 0.509 nan 8.380 nan 0.000 0.436 116 N N -0.697 117.970 118.700 -0.054 0.000 1.268 116 N HA -0.140 4.603 4.740 0.005 0.000 0.142 116 N C 0.694 176.112 175.510 -0.152 0.000 0.425 116 N CA 2.468 55.461 53.050 -0.095 0.000 1.060 116 N CB -1.883 nan 38.487 nan 0.000 1.440 116 N HN 1.490 nan 8.380 nan 0.000 0.445 117 G N -4.087 104.576 108.800 -0.228 0.000 2.608 117 G HA2 0.649 4.612 3.960 0.005 0.000 0.291 117 G HA3 0.649 4.612 3.960 0.005 0.000 0.291 117 G C 0.628 175.373 174.900 -0.257 0.000 1.425 117 G CA 1.162 46.081 45.100 -0.302 0.000 0.787 117 G HN 1.167 nan 8.290 nan 0.000 0.484 118 S N -1.093 114.502 115.700 -0.175 0.000 2.303 118 S HA 0.146 4.619 4.470 0.005 0.000 0.207 118 S C 0.757 175.394 174.600 0.061 0.000 1.025 118 S CA 1.299 59.469 58.200 -0.050 0.000 0.953 118 S CB -0.318 62.876 63.200 -0.010 0.000 0.932 118 S HN 0.884 nan 8.310 nan 0.000 0.472 119 Y N 0.666 120.943 120.300 -0.037 0.000 4.879 119 Y HA -0.149 4.403 4.550 0.004 0.000 0.247 119 Y C 0.541 176.418 175.900 -0.038 0.000 0.985 119 Y CA 0.188 58.261 58.100 -0.045 0.000 2.000 119 Y CB -2.011 36.448 38.460 -0.001 0.000 1.519 119 Y HN 0.306 nan 8.280 nan 0.000 0.613 120 K N 1.898 122.358 120.400 0.101 0.000 2.320 120 K HA 0.115 4.438 4.320 0.005 0.000 0.273 120 K C 0.320 176.930 176.600 0.017 0.000 1.146 120 K CA 0.275 56.598 56.287 0.060 0.000 1.144 120 K CB -0.359 32.160 32.500 0.032 0.000 0.878 120 K HN 0.416 nan 8.250 nan 0.000 0.458 121 I N 3.203 123.823 120.570 0.083 0.000 2.577 121 I HA 0.146 4.319 4.170 0.005 0.000 0.300 121 I C 0.120 176.347 176.117 0.183 0.000 0.990 121 I CA -0.183 61.157 61.300 0.067 0.000 1.283 121 I CB 1.845 39.962 38.000 0.194 0.000 1.411 121 I HN 0.713 nan 8.210 nan 0.000 0.515 122 T N 4.801 119.418 114.554 0.106 0.000 3.237 122 T HA 0.442 4.795 4.350 0.005 0.000 0.319 122 T C -1.116 173.666 174.700 0.137 0.000 1.037 122 T CA -0.520 61.708 62.100 0.213 0.000 1.048 122 T CB 0.271 69.198 68.868 0.098 0.000 1.081 122 T HN 0.237 nan 8.240 nan 0.000 0.455 123 F N 3.937 123.925 119.950 0.062 0.000 2.420 123 F HA 0.689 5.219 4.527 0.004 0.000 0.342 123 F C 0.050 175.829 175.800 -0.034 0.000 1.113 123 F CA -1.168 56.804 58.000 -0.047 0.000 1.059 123 F CB 1.434 40.469 39.000 0.057 0.000 1.128 123 F HN 0.390 nan 8.300 nan 0.000 0.475 124 I N 4.466 125.029 120.570 -0.010 0.000 2.437 124 I HA 0.274 4.447 4.170 0.005 0.000 0.279 124 I C -0.388 175.714 176.117 -0.025 0.000 1.028 124 I CA -0.371 60.962 61.300 0.054 0.000 1.142 124 I CB 0.155 38.181 38.000 0.044 0.000 1.266 124 I HN 0.388 nan 8.210 nan 0.000 0.461 125 F N 2.299 122.325 119.950 0.127 0.000 2.190 125 F HA 0.639 5.168 4.527 0.005 0.000 0.286 125 F C 1.746 177.601 175.800 0.091 0.000 1.025 125 F CA 0.229 58.300 58.000 0.118 0.000 1.135 125 F CB 0.424 39.489 39.000 0.107 0.000 1.748 125 F HN 0.423 nan 8.300 nan 0.000 0.542 126 G N -1.522 107.477 108.800 0.332 0.000 2.800 126 G HA2 0.152 4.115 3.960 0.005 0.000 0.180 126 G HA3 0.152 4.115 3.960 0.005 0.000 0.180 126 G C -0.604 174.379 174.900 0.139 0.000 1.297 126 G CA -0.039 45.173 45.100 0.187 0.000 0.884 126 G HN 0.281 nan 8.290 nan 0.000 0.869 127 E N 1.206 121.495 120.200 0.147 0.000 2.255 127 E HA 0.387 4.740 4.350 0.005 0.000 0.256 127 E C -0.209 176.407 176.600 0.026 0.000 0.887 127 E CA -0.473 55.971 56.400 0.073 0.000 0.782 127 E CB 2.390 32.130 29.700 0.067 0.000 1.214 127 E HN 0.054 nan 8.360 nan 0.000 0.417 128 K N 1.640 122.041 120.400 0.001 0.000 2.001 128 K HA 0.035 4.357 4.320 0.005 0.000 0.221 128 K C 1.182 177.769 176.600 -0.022 0.000 0.991 128 K CA 1.373 57.647 56.287 -0.023 0.000 1.047 128 K CB -0.351 32.118 32.500 -0.050 0.000 0.867 128 K HN 0.582 nan 8.250 nan 0.000 0.469 129 A N -0.396 122.415 122.820 -0.015 0.000 3.367 129 A HA -0.363 3.960 4.320 0.005 0.000 0.270 129 A C 1.028 178.614 177.584 0.004 0.000 1.135 129 A CA 2.586 54.619 52.037 -0.006 0.000 0.990 129 A CB -1.677 17.314 19.000 -0.014 0.000 1.026 129 A HN 0.510 nan 8.150 nan 0.000 0.763 130 K N -1.322 119.083 120.400 0.008 0.000 2.618 130 K HA 0.197 4.519 4.320 0.005 0.000 0.205 130 K C -0.454 176.199 176.600 0.087 0.000 1.445 130 K CA 0.583 56.877 56.287 0.012 0.000 1.034 130 K CB 0.858 33.309 32.500 -0.083 0.000 1.209 130 K HN 0.892 nan 8.250 nan 0.000 0.627 131 E N -0.404 119.863 120.200 0.112 0.000 3.127 131 E HA 0.048 4.401 4.350 0.005 0.000 0.338 131 E C -0.494 176.233 176.600 0.212 0.000 1.049 131 E CA -0.589 55.919 56.400 0.180 0.000 0.864 131 E CB -0.243 29.495 29.700 0.063 0.000 1.247 131 E HN -0.252 nan 8.360 nan 0.000 0.452 132 F N 1.651 121.587 119.950 -0.024 0.000 2.147 132 F HA -0.155 4.375 4.527 0.005 0.000 0.301 132 F C 1.480 177.265 175.800 -0.024 0.000 1.084 132 F CA 1.576 59.561 58.000 -0.026 0.000 1.268 132 F CB -0.085 38.896 39.000 -0.032 0.000 1.009 132 F HN 0.539 nan 8.300 nan 0.000 0.486 133 M N -0.765 118.924 119.600 0.148 0.000 2.243 133 M HA 0.431 4.914 4.480 0.005 0.000 0.324 133 M C 0.454 176.793 176.300 0.065 0.000 1.031 133 M CA -0.736 54.612 55.300 0.081 0.000 0.949 133 M CB 1.513 34.148 32.600 0.059 0.000 1.615 133 M HN -0.230 nan 8.290 nan 0.000 0.430 134 E N 2.800 123.061 120.200 0.101 0.000 2.006 134 E HA 0.153 4.506 4.350 0.005 0.000 0.192 134 E C -1.808 174.956 176.600 0.273 0.000 0.993 134 E CA 1.446 57.963 56.400 0.195 0.000 0.808 134 E CB -1.528 28.285 29.700 0.187 0.000 0.764 134 E HN 0.606 nan 8.360 nan 0.000 0.449 135 P HA 0.061 nan 4.420 nan 0.000 0.271 135 P C -1.015 176.373 177.300 0.146 0.000 1.226 135 P CA 0.196 63.407 63.100 0.186 0.000 0.765 135 P CB 0.587 32.360 31.700 0.121 0.000 0.835 136 L N 4.304 125.643 121.223 0.194 0.000 2.356 136 L HA 0.306 4.649 4.340 0.005 0.000 0.264 136 L C 0.232 177.192 176.870 0.151 0.000 1.029 136 L CA 0.241 55.091 54.840 0.018 0.000 0.897 136 L CB 0.467 42.400 42.059 -0.210 0.000 1.256 136 L HN 0.274 nan 8.230 nan 0.000 0.444 137 T N 3.694 118.313 114.554 0.108 0.000 2.882 137 T HA 0.502 4.855 4.350 0.005 0.000 0.287 137 T C -0.473 174.348 174.700 0.202 0.000 1.014 137 T CA -0.284 61.917 62.100 0.169 0.000 1.049 137 T CB 1.231 70.157 68.868 0.096 0.000 1.001 137 T HN 0.257 nan 8.240 nan 0.000 0.525 138 L N 3.469 124.842 121.223 0.251 0.000 2.549 138 L HA 0.333 4.676 4.340 0.005 0.000 0.260 138 L C -0.621 176.330 176.870 0.134 0.000 1.109 138 L CA -0.684 54.293 54.840 0.229 0.000 0.900 138 L CB 0.763 43.068 42.059 0.409 0.000 1.119 138 L HN 0.556 nan 8.230 nan 0.000 0.471 139 V N 1.714 121.673 119.914 0.075 0.000 2.614 139 V HA 0.546 4.669 4.120 0.005 0.000 0.291 139 V C 0.176 176.291 176.094 0.035 0.000 1.049 139 V CA -0.601 61.733 62.300 0.055 0.000 1.038 139 V CB 1.232 33.075 31.823 0.034 0.000 0.980 139 V HN 0.778 nan 8.190 nan 0.000 0.481 140 K N 2.327 122.765 120.400 0.063 0.000 2.156 140 K HA 0.751 5.073 4.320 0.005 0.000 0.254 140 K C -0.470 176.153 176.600 0.037 0.000 0.950 140 K CA 0.262 56.586 56.287 0.061 0.000 0.849 140 K CB 1.243 33.843 32.500 0.167 0.000 1.100 140 K HN 1.269 nan 8.250 nan 0.000 0.434 141 H N 1.372 120.449 119.070 0.012 0.000 3.096 141 H HA 0.632 5.191 4.556 0.005 0.000 0.335 141 H C -1.134 174.186 175.328 -0.014 0.000 0.990 141 H CA -0.758 55.286 56.048 -0.006 0.000 1.393 141 H CB 0.667 30.424 29.762 -0.009 0.000 1.742 141 H HN 0.456 nan 8.280 nan 0.000 0.501 145 D N -0.740 119.653 120.400 -0.011 0.000 2.085 145 D HA 0.699 5.342 4.640 0.005 0.000 0.083 145 D C 0.206 176.501 176.300 -0.008 0.000 1.492 145 D CA 1.778 55.772 54.000 -0.011 0.000 1.029 145 D CB -0.709 40.085 40.800 -0.011 0.000 2.898 145 D HN 2.730 nan 8.370 nan 0.000 0.207 151 V N -1.225 118.678 119.914 -0.019 0.000 0.684 151 V HA 0.269 4.391 4.120 0.005 0.000 0.092 151 V C 2.506 178.579 176.094 -0.033 0.000 0.885 151 V CA 4.556 66.842 62.300 -0.023 0.000 3.119 151 V CB -2.249 nan 31.823 nan 0.000 0.252 151 V HN 3.142 nan 8.190 nan 0.000 0.198 152 V N -0.810 119.082 119.914 -0.037 0.000 3.419 152 V HA 0.351 4.474 4.120 0.005 0.000 0.488 152 V C -0.365 175.690 176.094 -0.066 0.000 0.682 152 V CA 1.992 64.254 62.300 -0.062 0.000 2.031 152 V CB -1.343 nan 31.823 nan 0.000 2.473 152 V HN 2.459 nan 8.190 nan 0.000 0.503 153 E N 5.279 125.438 120.200 -0.069 0.000 2.256 153 E HA 0.785 5.137 4.350 0.005 0.000 0.268 153 E C 0.517 177.078 176.600 -0.065 0.000 0.877 153 E CA 0.333 56.698 56.400 -0.057 0.000 0.757 153 E CB 1.385 31.064 29.700 -0.035 0.000 1.183 153 E HN 2.055 nan 8.360 nan 0.000 0.418 154 C N 1.450 120.714 119.300 -0.061 0.000 1.672 154 C HA 0.809 5.272 4.460 0.005 0.000 0.237 154 C C 0.888 175.866 174.990 -0.020 0.000 3.025 154 C CA 0.891 59.886 59.018 -0.038 0.000 1.762 154 C CB 0.097 27.812 27.740 -0.040 0.000 1.989 154 C HN 0.677 nan 8.230 nan 0.000 0.379 155 T N -2.369 112.158 114.554 -0.045 0.000 3.230 155 T HA 0.597 4.949 4.350 0.005 0.000 0.390 155 T C -0.411 174.208 174.700 -0.134 0.000 1.761 155 T CA 0.785 62.833 62.100 -0.086 0.000 1.129 155 T CB -0.161 68.644 68.868 -0.105 0.000 1.583 155 T HN 2.283 nan 8.240 nan 0.000 0.480 156 R N 1.531 121.954 120.500 -0.127 0.000 2.494 156 R HA 0.643 4.986 4.340 0.005 0.000 0.291 156 R C 1.448 177.637 176.300 -0.184 0.000 0.953 156 R CA 1.186 57.195 56.100 -0.151 0.000 1.098 156 R CB -1.574 28.652 30.300 -0.123 0.000 0.911 156 R HN 1.589 nan 8.270 nan 0.000 0.407 157 I N 1.498 121.936 120.570 -0.220 0.000 2.962 157 I HA 0.385 4.558 4.170 0.005 0.000 0.246 157 I C 1.450 177.438 176.117 -0.216 0.000 1.091 157 I CA 0.981 62.162 61.300 -0.199 0.000 1.469 157 I CB -0.912 36.944 38.000 -0.240 0.000 1.324 157 I HN 1.004 nan 8.210 nan 0.000 0.461 158 K N 1.264 121.421 120.400 -0.406 0.000 4.814 158 K HA -0.212 4.111 4.320 0.005 0.000 0.295 158 K C -0.833 175.628 176.600 -0.233 0.000 0.828 158 K CA 0.597 56.623 56.287 -0.435 0.000 0.895 158 K CB -1.094 31.146 32.500 -0.432 0.000 1.810 158 K HN 1.026 nan 8.250 nan 0.000 0.418 159 W N 3.267 124.501 121.300 -0.111 0.000 2.520 159 W HA 0.516 5.179 4.660 0.005 0.000 0.323 159 W C -0.007 176.497 176.519 -0.024 0.000 1.062 159 W CA -1.443 55.870 57.345 -0.053 0.000 1.215 159 W CB 0.393 29.818 29.460 -0.059 0.000 1.340 159 W HN 0.088 nan 8.180 nan 0.000 0.516 160 K N 1.240 121.838 120.400 0.329 0.000 2.174 160 K HA -0.114 4.209 4.320 0.005 0.000 0.247 160 K C 0.610 177.346 176.600 0.228 0.000 1.056 160 K CA -0.147 56.287 56.287 0.245 0.000 0.799 160 K CB 0.242 32.857 32.500 0.191 0.000 1.066 160 K HN 0.485 nan 8.250 nan 0.000 0.530 161 E N 0.458 120.745 120.200 0.145 0.000 2.415 161 E HA -0.055 4.298 4.350 0.005 0.000 0.263 161 E C 0.925 177.568 176.600 0.072 0.000 0.995 161 E CA 1.245 57.710 56.400 0.108 0.000 0.915 161 E CB 0.662 30.405 29.700 0.073 0.000 0.951 161 E HN 0.714 nan 8.360 nan 0.000 0.449 162 G N 5.264 114.103 108.800 0.065 0.000 2.674 162 G HA2 -0.362 3.601 3.960 0.005 0.000 0.236 162 G HA3 -0.362 3.601 3.960 0.005 0.000 0.236 162 G C 0.162 175.030 174.900 -0.054 0.000 1.178 162 G CA 0.894 46.001 45.100 0.012 0.000 0.721 162 G HN 0.503 nan 8.290 nan 0.000 0.515 163 K N 2.666 123.023 120.400 -0.071 0.000 2.402 163 K HA 0.491 4.814 4.320 0.005 0.000 0.285 163 K C 0.728 177.034 176.600 -0.490 0.000 1.054 163 K CA 0.695 56.868 56.287 -0.190 0.000 1.001 163 K CB 0.423 32.852 32.500 -0.119 0.000 0.946 163 K HN 0.922 nan 8.250 nan 0.000 0.473 164 N N 1.527 119.872 118.700 -0.591 0.000 3.235 164 N HA 0.144 4.887 4.740 0.005 0.000 0.329 164 N C -3.169 171.990 175.510 -0.586 0.000 1.303 164 N CA -0.884 51.520 53.050 -1.077 0.000 0.820 164 N CB 0.132 37.754 38.487 -1.442 0.000 1.833 164 N HN 0.248 nan 8.380 nan 0.000 0.370 165 P HA 0.741 nan 4.420 nan 0.000 0.287 165 P C 0.132 177.385 177.300 -0.078 0.000 1.270 165 P CA -0.152 62.843 63.100 -0.174 0.000 0.844 165 P CB 1.576 33.246 31.700 -0.050 0.000 1.068 166 I N -0.673 119.877 120.570 -0.032 0.000 2.273 166 I HA 0.777 4.950 4.170 0.005 0.000 0.274 166 I C 0.059 176.182 176.117 0.010 0.000 0.416 166 I CA 0.048 61.344 61.300 -0.006 0.000 3.271 166 I CB -0.239 nan 38.000 nan 0.000 1.537 166 I HN 0.645 nan 8.210 nan 0.000 0.545 186 F N 5.223 125.166 119.950 -0.012 0.000 2.396 186 F HA 0.733 5.263 4.527 0.005 0.000 0.343 186 F C 1.073 176.894 175.800 0.034 0.000 1.104 186 F CA 0.856 58.855 58.000 -0.001 0.000 1.161 186 F CB 1.205 40.197 39.000 -0.013 0.000 1.146 186 F HN 0.762 nan 8.300 nan 0.000 0.522 187 E N 3.935 124.174 120.200 0.066 0.000 3.086 187 E HA -0.058 4.295 4.350 0.005 0.000 0.194 187 E C -0.861 175.832 176.600 0.155 0.000 1.026 187 E CA -0.456 56.099 56.400 0.257 0.000 1.394 187 E CB -1.095 28.713 29.700 0.180 0.000 1.066 187 E HN 0.618 nan 8.360 nan 0.000 0.377 188 W N 0.797 121.900 121.300 -0.328 0.000 1.584 188 W HA 0.256 4.919 4.660 0.005 0.000 0.418 188 W C 0.675 177.186 176.519 -0.013 0.000 1.971 188 W CA 1.019 58.145 57.345 -0.365 0.000 2.175 188 W CB -0.084 28.915 29.460 -0.768 0.000 1.584 188 W HN 0.229 nan 8.180 nan 0.000 0.830 189 F N 0.307 120.149 119.950 -0.181 0.000 3.079 189 F HA -0.273 4.257 4.527 0.006 0.000 0.274 189 F C 0.637 176.340 175.800 -0.161 0.000 0.940 189 F CA 1.328 59.197 58.000 -0.218 0.000 0.932 189 F CB -2.199 36.817 39.000 0.027 0.000 0.891 189 F HN 0.081 nan 8.300 nan 0.000 0.722 190 T N -1.054 113.433 114.554 -0.111 0.000 2.897 190 T HA 0.451 4.804 4.350 0.005 0.000 0.278 190 T C 1.586 176.225 174.700 -0.101 0.000 0.981 190 T CA 0.212 62.279 62.100 -0.056 0.000 0.973 190 T CB 1.220 70.064 68.868 -0.041 0.000 1.092 190 T HN 0.290 nan 8.240 nan 0.000 0.543 191 T N 0.372 114.888 114.554 -0.062 0.000 2.622 191 T HA 0.058 4.411 4.350 0.005 0.000 0.266 191 T C 0.762 175.414 174.700 -0.080 0.000 1.047 191 T CA 1.819 63.880 62.100 -0.065 0.000 1.159 191 T CB -0.366 68.476 68.868 -0.044 0.000 0.863 191 T HN 0.770 nan 8.240 nan 0.000 0.422 192 D N -1.854 118.504 120.400 -0.069 0.000 4.734 192 D HA 0.377 5.019 4.640 0.005 0.000 0.349 192 D C 0.724 176.998 176.300 -0.043 0.000 1.733 192 D CA 1.753 55.714 54.000 -0.065 0.000 0.993 192 D CB -0.404 40.367 40.800 -0.048 0.000 1.508 192 D HN 0.475 nan 8.370 nan 0.000 0.671 193 E N -1.930 118.253 120.200 -0.027 0.000 3.125 193 E HA 0.098 4.451 4.350 0.005 0.000 0.382 193 E C 2.430 179.025 176.600 -0.008 0.000 1.439 193 E CA 3.828 60.219 56.400 -0.015 0.000 1.240 193 E CB -2.338 nan 29.700 nan 0.000 1.589 193 E HN 2.317 nan 8.360 nan 0.000 0.491 194 L N -3.165 118.055 121.223 -0.004 0.000 2.681 194 L HA 0.393 4.736 4.340 0.005 0.000 0.468 194 L C 2.413 179.284 176.870 0.001 0.000 2.593 194 L CA 4.408 59.251 54.840 0.004 0.000 2.807 194 L CB -2.601 nan 42.059 nan 0.000 2.072 194 L HN 3.207 nan 8.230 nan 0.000 0.824 195 Q N -0.570 119.231 119.800 0.001 0.000 2.363 195 Q HA -0.442 3.901 4.340 0.005 0.000 0.409 195 Q C 0.726 176.724 176.000 -0.002 0.000 1.118 195 Q CA 3.446 59.249 55.803 0.000 0.000 0.966 195 Q CB -2.511 nan 28.738 nan 0.000 1.795 195 Q HN 2.449 nan 8.270 nan 0.000 0.941 196 D N 1.984 122.381 120.400 -0.005 0.000 2.449 196 D HA 0.478 5.121 4.640 0.005 0.000 0.236 196 D C 0.829 177.118 176.300 -0.018 0.000 1.149 196 D CA 1.039 55.033 54.000 -0.009 0.000 0.878 196 D CB 0.457 41.251 40.800 -0.010 0.000 1.198 196 D HN 1.076 nan 8.370 nan 0.000 0.446 197 K N 2.861 123.248 120.400 -0.021 0.000 2.258 197 K HA 0.082 4.404 4.320 0.005 0.000 0.266 197 K C -2.024 174.538 176.600 -0.063 0.000 1.204 197 K CA -0.166 56.101 56.287 -0.034 0.000 1.206 197 K CB -0.883 nan 32.500 nan 0.000 0.854 197 K HN 0.422 nan 8.250 nan 0.000 0.453 198 P HA 0.360 nan 4.420 nan 0.000 0.254 198 P C -0.093 177.132 177.300 -0.126 0.000 1.137 198 P CA 1.188 64.219 63.100 -0.114 0.000 0.897 198 P CB -0.163 31.499 31.700 -0.064 0.000 1.693 199 D N -0.846 119.545 120.400 -0.015 0.000 2.812 199 D HA -0.008 4.635 4.640 0.005 0.000 0.237 199 D C 1.035 177.235 176.300 -0.167 0.000 1.162 199 D CA 0.677 54.710 54.000 0.054 0.000 0.740 199 D CB -2.050 nan 40.800 nan 0.000 1.000 199 D HN 0.471 nan 8.370 nan 0.000 0.416 200 V N -0.423 119.148 119.914 -0.573 0.000 3.026 200 V HA 0.316 4.439 4.120 0.005 0.000 0.265 200 V C 2.752 178.323 176.094 -0.870 0.000 1.121 200 V CA 3.051 64.693 62.300 -1.097 0.000 1.142 200 V CB -0.506 nan 31.823 nan 0.000 0.730 200 V HN 1.155 nan 8.190 nan 0.000 0.503 201 G N -0.212 108.412 108.800 -0.294 0.000 2.499 201 G HA2 -0.046 3.916 3.960 0.005 0.000 0.213 201 G HA3 -0.046 3.916 3.960 0.005 0.000 0.213 201 G C 1.512 176.270 174.900 -0.237 0.000 1.230 201 G CA 1.896 46.965 45.100 -0.052 0.000 0.813 201 G HN 0.726 nan 8.290 nan 0.000 0.542 202 E N 0.928 121.047 120.200 -0.135 0.000 2.169 202 E HA -0.173 4.180 4.350 0.005 0.000 0.202 202 E C 2.400 178.922 176.600 -0.129 0.000 1.016 202 E CA 1.522 57.849 56.400 -0.122 0.000 0.817 202 E CB -0.672 nan 29.700 nan 0.000 0.736 202 E HN 0.467 nan 8.360 nan 0.000 0.462 203 L N -0.576 120.539 121.223 -0.181 0.000 1.956 203 L HA -0.168 4.175 4.340 0.005 0.000 0.216 203 L C 2.807 179.614 176.870 -0.106 0.000 1.073 203 L CA 1.824 56.557 54.840 -0.179 0.000 0.762 203 L CB -0.625 41.189 42.059 -0.409 0.000 0.889 203 L HN 0.376 nan 8.230 nan 0.000 0.433 204 I N -0.241 120.221 120.570 -0.180 0.000 2.062 204 I HA -0.314 3.859 4.170 0.005 0.000 0.216 204 I C 2.713 178.812 176.117 -0.031 0.000 1.036 204 I CA 1.319 62.562 61.300 -0.096 0.000 1.339 204 I CB -0.675 37.220 38.000 -0.175 0.000 1.093 204 I HN 0.367 nan 8.210 nan 0.000 0.389 205 R N 1.457 121.843 120.500 -0.191 0.000 2.257 205 R HA -0.290 4.052 4.340 0.005 0.000 0.265 205 R C 2.073 178.381 176.300 0.014 0.000 1.191 205 R CA 2.186 58.165 56.100 -0.202 0.000 1.010 205 R CB -0.932 28.986 30.300 -0.637 0.000 0.883 205 R HN 0.518 nan 8.270 nan 0.000 0.473 206 R N 0.589 121.096 120.500 0.012 0.000 2.039 206 R HA 0.023 4.366 4.340 0.005 0.000 0.218 206 R C 2.139 178.581 176.300 0.237 0.000 1.220 206 R CA 0.780 56.970 56.100 0.150 0.000 0.993 206 R CB 0.203 30.578 30.300 0.126 0.000 0.881 206 R HN 0.312 nan 8.270 nan 0.000 0.450 207 E N 0.351 120.672 120.200 0.202 0.000 2.042 207 E HA -0.125 4.228 4.350 0.005 0.000 0.189 207 E C 2.007 178.704 176.600 0.162 0.000 0.974 207 E CA 1.212 57.777 56.400 0.275 0.000 0.806 207 E CB -0.104 29.782 29.700 0.310 0.000 0.769 207 E HN 0.356 nan 8.360 nan 0.000 0.451 208 I N -0.925 119.663 120.570 0.030 0.000 2.480 208 I HA -0.069 4.104 4.170 0.005 0.000 0.251 208 I C 2.014 178.125 176.117 -0.011 0.000 1.124 208 I CA 0.904 62.159 61.300 -0.075 0.000 1.444 208 I CB -0.121 37.738 38.000 -0.234 0.000 1.098 208 I HN 0.073 nan 8.210 nan 0.000 0.428 209 W N 1.958 123.211 121.300 -0.079 0.000 2.363 209 W HA -0.225 4.437 4.660 0.004 0.000 0.296 209 W C 2.809 179.359 176.519 0.052 0.000 1.212 209 W CA 2.809 60.163 57.345 0.016 0.000 1.260 209 W CB -0.607 28.853 29.460 0.000 0.000 1.131 209 W HN 0.625 nan 8.180 nan 0.000 0.530 210 H N -1.670 117.594 119.070 0.324 0.000 2.265 210 H HA -0.182 4.377 4.556 0.004 0.000 0.293 210 H C 0.680 176.047 175.328 0.066 0.000 1.089 210 H CA 1.928 58.103 56.048 0.211 0.000 1.244 210 H CB -0.893 28.985 29.762 0.194 0.000 1.355 210 H HN -0.057 nan 8.280 nan 0.000 0.485 211 N N 0.421 119.192 118.700 0.117 0.000 2.609 211 N HA 0.123 4.865 4.740 0.005 0.000 0.268 211 N C -2.205 173.323 175.510 0.030 0.000 1.106 211 N CA -1.758 51.387 53.050 0.157 0.000 0.823 211 N CB 1.502 40.206 38.487 0.361 0.000 1.263 211 N HN 0.203 nan 8.380 nan 0.000 0.533 212 P HA -0.086 nan 4.420 nan 0.000 0.222 212 P C 1.636 179.090 177.300 0.256 0.000 1.153 212 P CA 0.162 63.351 63.100 0.147 0.000 0.798 212 P CB 0.861 32.592 31.700 0.052 0.000 0.796 213 L N 1.018 122.352 121.223 0.185 0.000 2.013 213 L HA -0.173 4.169 4.340 0.005 0.000 0.212 213 L C 2.340 179.317 176.870 0.179 0.000 1.073 213 L CA 2.094 57.062 54.840 0.212 0.000 0.753 213 L CB -1.619 40.471 42.059 0.051 0.000 0.890 213 L HN -0.113 nan 8.230 nan 0.000 0.432 214 S N -0.913 114.828 115.700 0.068 0.000 2.401 214 S HA -0.325 4.148 4.470 0.005 0.000 0.236 214 S C 1.791 176.329 174.600 -0.104 0.000 1.058 214 S CA 2.264 60.426 58.200 -0.064 0.000 1.151 214 S CB -1.031 62.065 63.200 -0.175 0.000 1.049 214 S HN 0.574 nan 8.310 nan 0.000 0.432 215 Y N 0.113 120.424 120.300 0.019 0.000 2.070 215 Y HA -0.195 4.357 4.550 0.004 0.000 0.280 215 Y C 2.371 178.265 175.900 -0.011 0.000 1.148 215 Y CA 1.533 59.620 58.100 -0.021 0.000 1.125 215 Y CB -1.115 37.316 38.460 -0.049 0.000 0.975 215 Y HN 0.325 nan 8.280 nan 0.000 0.492 216 Y N 0.636 120.951 120.300 0.026 0.000 2.332 216 Y HA -0.204 4.349 4.550 0.005 0.000 0.283 216 Y C 0.598 176.489 175.900 -0.015 0.000 1.186 216 Y CA 0.708 58.765 58.100 -0.071 0.000 1.266 216 Y CB -0.443 38.009 38.460 -0.014 0.000 0.973 216 Y HN -0.061 nan 8.280 nan 0.000 0.548 217 L N 0.000 121.217 121.223 -0.010 0.000 2.949 217 L HA 0.000 4.343 4.340 0.005 0.000 0.249 217 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 217 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502