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 3ed5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRYRTLLFDV DDTILDFQAA EALALRLLFE DQNIPLTNDX KAQYKTINQG DATA SEQUENCE LWRAFEEGKX TRDEVVNTRF SALLKEYGYE ADGALLEQKY RRFLEEGHQL DATA SEQUENCE IDGAFDLISN LQQQFDLYIV TNGVSHTQYK RLRDSGLFPF FKDIFVSEDT DATA SEQUENCE GFQKPXKEYF NYVFERIPQF SAEHTLIIGD SLTADIKGGQ LAGLDTCWXN DATA SEQUENCE PDXKPNVPEI IPTYEIRKLE ELYHILNIEN T 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.516 176.600 -0.139 0.000 0.988 2 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 2 K CB 0.000 32.343 32.500 -0.262 0.000 1.064 3 R N 3.707 124.166 120.500 -0.067 0.000 2.409 3 R HA 0.330 4.669 4.340 -0.002 0.000 0.313 3 R C -0.956 175.400 176.300 0.094 0.000 0.953 3 R CA -0.763 55.350 56.100 0.023 0.000 0.849 3 R CB 0.579 30.923 30.300 0.072 0.000 1.171 3 R HN 0.586 nan 8.270 nan 0.000 0.458 4 Y N 1.710 122.187 120.300 0.295 0.000 2.457 4 Y HA 0.106 4.655 4.550 -0.002 0.000 0.341 4 Y C 1.886 178.031 175.900 0.408 0.000 1.240 4 Y CA 0.368 58.657 58.100 0.316 0.000 1.437 4 Y CB 0.899 39.492 38.460 0.222 0.000 1.328 4 Y HN 0.355 nan 8.280 nan 0.000 0.588 5 R N -0.234 120.563 120.500 0.495 0.000 2.342 5 R HA 0.182 4.521 4.340 -0.002 0.000 0.204 5 R C -0.428 176.137 176.300 0.441 0.000 0.882 5 R CA 0.434 56.755 56.100 0.367 0.000 1.041 5 R CB 0.635 31.027 30.300 0.154 0.000 1.188 5 R HN 0.540 nan 8.270 nan 0.000 0.598 6 T N 1.898 116.704 114.554 0.420 0.000 2.840 6 T HA 0.489 4.838 4.350 -0.002 0.000 0.287 6 T C -0.733 174.164 174.700 0.329 0.000 0.991 6 T CA -0.490 61.860 62.100 0.417 0.000 0.964 6 T CB 1.917 71.017 68.868 0.387 0.000 0.954 6 T HN -0.036 nan 8.240 nan 0.000 0.438 7 L N 4.072 125.488 121.223 0.321 0.000 2.333 7 L HA 0.596 4.935 4.340 -0.002 0.000 0.280 7 L C -0.621 176.414 176.870 0.276 0.000 1.004 7 L CA -0.970 53.935 54.840 0.108 0.000 0.820 7 L CB 1.409 43.443 42.059 -0.042 0.000 1.247 7 L HN 0.392 nan 8.230 nan 0.000 0.416 8 L N 3.509 124.816 121.223 0.141 0.000 2.280 8 L HA 0.504 4.843 4.340 -0.002 0.000 0.287 8 L C -0.910 176.009 176.870 0.082 0.000 1.023 8 L CA -0.222 54.795 54.840 0.294 0.000 0.819 8 L CB 1.040 43.309 42.059 0.350 0.000 1.212 8 L HN 0.391 nan 8.230 nan 0.000 0.420 9 F N 1.153 121.255 119.950 0.253 0.000 2.458 9 F HA 0.285 4.811 4.527 -0.001 0.000 0.336 9 F C 0.673 176.535 175.800 0.104 0.000 1.114 9 F CA -0.474 57.622 58.000 0.160 0.000 0.987 9 F CB 1.475 40.583 39.000 0.180 0.000 1.130 9 F HN 0.437 nan 8.300 nan 0.000 0.458 10 D N 1.669 122.221 120.400 0.254 0.000 2.361 10 D HA 0.151 4.790 4.640 -0.002 0.000 0.239 10 D C 0.677 177.060 176.300 0.139 0.000 1.200 10 D CA 0.095 54.192 54.000 0.162 0.000 0.915 10 D CB 1.535 42.406 40.800 0.118 0.000 1.170 10 D HN 0.259 nan 8.370 nan 0.000 0.444 11 V N 0.906 120.853 119.914 0.054 0.000 2.484 11 V HA 0.017 4.136 4.120 -0.002 0.000 0.236 11 V C 0.296 176.417 176.094 0.046 0.000 1.062 11 V CA 0.596 62.912 62.300 0.027 0.000 1.081 11 V CB -0.310 31.509 31.823 -0.007 0.000 0.751 11 V HN 0.527 nan 8.190 nan 0.000 0.484 12 D N 1.605 122.001 120.400 -0.007 0.000 2.343 12 D HA 0.158 4.797 4.640 -0.002 0.000 0.255 12 D C 0.078 176.395 176.300 0.029 0.000 1.187 12 D CA 0.401 54.398 54.000 -0.006 0.000 0.875 12 D CB 0.796 41.411 40.800 -0.307 0.000 1.136 12 D HN 0.315 nan 8.370 nan 0.000 0.469 13 D N 1.533 122.002 120.400 0.117 0.000 3.012 13 D HA -0.155 4.484 4.640 -0.002 0.000 0.222 13 D C 0.800 177.150 176.300 0.082 0.000 1.167 13 D CA 1.142 55.205 54.000 0.104 0.000 0.854 13 D CB -1.023 39.836 40.800 0.098 0.000 1.107 13 D HN 0.395 nan 8.370 nan 0.000 0.421 14 T N -1.059 113.552 114.554 0.094 0.000 3.182 14 T HA 0.218 4.567 4.350 -0.002 0.000 0.244 14 T C 1.962 176.732 174.700 0.118 0.000 0.981 14 T CA 0.644 62.818 62.100 0.122 0.000 1.182 14 T CB 0.489 69.458 68.868 0.170 0.000 1.043 14 T HN 0.399 nan 8.240 nan 0.000 0.424 15 I N -1.621 119.009 120.570 0.101 0.000 4.244 15 I HA 0.467 4.636 4.170 -0.002 0.000 0.318 15 I C -0.061 176.100 176.117 0.074 0.000 1.282 15 I CA -0.098 61.237 61.300 0.058 0.000 1.276 15 I CB 0.337 38.335 38.000 -0.003 0.000 1.183 15 I HN 0.005 nan 8.210 nan 0.000 0.431 16 L N 2.162 123.441 121.223 0.094 0.000 2.331 16 L HA 0.413 4.752 4.340 -0.002 0.000 0.275 16 L C -0.674 176.270 176.870 0.123 0.000 1.022 16 L CA -0.554 54.355 54.840 0.115 0.000 0.812 16 L CB 1.660 43.802 42.059 0.138 0.000 1.257 16 L HN 0.010 nan 8.230 nan 0.000 0.435 17 D N 1.441 121.900 120.400 0.099 0.000 2.483 17 D HA 0.003 4.642 4.640 -0.002 0.000 0.220 17 D C 0.619 176.978 176.300 0.099 0.000 1.173 17 D CA -0.063 53.988 54.000 0.085 0.000 0.964 17 D CB 0.309 41.131 40.800 0.037 0.000 1.046 17 D HN 0.355 nan 8.370 nan 0.000 0.517 18 F N 2.692 122.653 119.950 0.018 0.000 2.186 18 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 18 F C 1.962 177.780 175.800 0.030 0.000 1.090 18 F CA 1.133 59.144 58.000 0.020 0.000 1.307 18 F CB 0.299 39.302 39.000 0.005 0.000 1.019 18 F HN 0.285 nan 8.300 nan 0.000 0.489 19 Q N 0.699 120.569 119.800 0.116 0.000 2.077 19 Q HA -0.225 4.114 4.340 -0.002 0.000 0.206 19 Q C 2.548 178.499 176.000 -0.083 0.000 0.989 19 Q CA 1.721 57.540 55.803 0.028 0.000 0.853 19 Q CB -1.299 27.481 28.738 0.070 0.000 0.907 19 Q HN 0.541 nan 8.270 nan 0.000 0.418 20 A N 1.086 123.861 122.820 -0.075 0.000 1.877 20 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 20 A C 2.376 179.865 177.584 -0.159 0.000 1.186 20 A CA 2.113 54.093 52.037 -0.095 0.000 0.620 20 A CB -0.793 18.166 19.000 -0.068 0.000 0.822 20 A HN 0.381 nan 8.150 nan 0.000 0.443 21 A N -0.304 122.380 122.820 -0.226 0.000 1.908 21 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 21 A C 2.068 179.439 177.584 -0.355 0.000 1.181 21 A CA 1.926 53.792 52.037 -0.284 0.000 0.627 21 A CB -0.605 18.215 19.000 -0.300 0.000 0.818 21 A HN 0.703 nan 8.150 nan 0.000 0.445 22 E N -0.107 119.777 120.200 -0.526 0.000 2.051 22 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 22 E C 2.132 178.690 176.600 -0.069 0.000 0.991 22 E CA 1.122 57.339 56.400 -0.305 0.000 0.799 22 E CB -0.294 29.225 29.700 -0.302 0.000 0.748 22 E HN 0.514 nan 8.360 nan 0.000 0.449 23 A N 1.134 123.898 122.820 -0.094 0.000 1.902 23 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 23 A C 2.153 179.691 177.584 -0.075 0.000 1.181 23 A CA 1.437 53.441 52.037 -0.056 0.000 0.623 23 A CB -0.684 18.282 19.000 -0.058 0.000 0.818 23 A HN 0.405 nan 8.150 nan 0.000 0.443 24 L N -0.320 120.838 121.223 -0.108 0.000 2.027 24 L HA 0.004 4.343 4.340 -0.002 0.000 0.206 24 L C 2.641 179.422 176.870 -0.148 0.000 1.074 24 L CA 2.251 57.011 54.840 -0.133 0.000 0.745 24 L CB -0.888 41.087 42.059 -0.140 0.000 0.898 24 L HN 0.321 nan 8.230 nan 0.000 0.433 25 A N -0.549 122.202 122.820 -0.114 0.000 1.933 25 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 25 A C 2.271 179.934 177.584 0.133 0.000 1.175 25 A CA 1.881 53.877 52.037 -0.070 0.000 0.628 25 A CB -0.856 17.947 19.000 -0.327 0.000 0.814 25 A HN 0.510 nan 8.150 nan 0.000 0.444 26 L N -1.187 120.168 121.223 0.220 0.000 2.017 26 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 26 L C 2.805 179.729 176.870 0.090 0.000 1.073 26 L CA 1.758 56.720 54.840 0.203 0.000 0.745 26 L CB -0.487 41.589 42.059 0.029 0.000 0.894 26 L HN 0.460 nan 8.230 nan 0.000 0.432 27 R N 0.570 121.044 120.500 -0.043 0.000 2.083 27 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 27 R C 2.314 178.546 176.300 -0.113 0.000 1.137 27 R CA 1.567 57.615 56.100 -0.087 0.000 0.951 27 R CB -0.238 29.989 30.300 -0.122 0.000 0.851 27 R HN 0.310 nan 8.270 nan 0.000 0.434 28 L N 0.561 121.613 121.223 -0.285 0.000 2.093 28 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 28 L C 2.488 179.131 176.870 -0.378 0.000 1.085 28 L CA 0.454 54.934 54.840 -0.599 0.000 0.755 28 L CB -0.439 40.763 42.059 -1.429 0.000 0.904 28 L HN 0.279 nan 8.230 nan 0.000 0.435 29 L N -0.534 120.649 121.223 -0.067 0.000 2.017 29 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 29 L C 2.285 179.123 176.870 -0.053 0.000 1.073 29 L CA 1.928 56.827 54.840 0.098 0.000 0.745 29 L CB -0.517 41.590 42.059 0.079 0.000 0.894 29 L HN -0.017 nan 8.230 nan 0.000 0.432 30 F N 0.257 120.125 119.950 -0.135 0.000 2.234 30 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 30 F C 2.443 178.172 175.800 -0.119 0.000 1.087 30 F CA 1.395 59.310 58.000 -0.140 0.000 1.340 30 F CB -0.456 38.461 39.000 -0.139 0.000 1.031 30 F HN 0.205 nan 8.300 nan 0.000 0.500 31 E N -0.133 120.091 120.200 0.039 0.000 2.077 31 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 31 E C 1.716 178.296 176.600 -0.033 0.000 0.989 31 E CA 1.505 57.893 56.400 -0.020 0.000 0.800 31 E CB -0.328 29.331 29.700 -0.068 0.000 0.746 31 E HN 0.395 nan 8.360 nan 0.000 0.452 32 D N 0.437 120.820 120.400 -0.029 0.000 2.123 32 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 32 D C 1.802 178.073 176.300 -0.048 0.000 0.992 32 D CA 1.105 55.108 54.000 0.005 0.000 0.833 32 D CB 0.197 41.060 40.800 0.105 0.000 0.954 32 D HN -0.020 nan 8.370 nan 0.000 0.455 33 Q N -0.032 119.697 119.800 -0.118 0.000 2.403 33 Q HA 0.051 4.390 4.340 -0.002 0.000 0.203 33 Q C 0.063 175.984 176.000 -0.131 0.000 0.932 33 Q CA 0.158 55.858 55.803 -0.173 0.000 0.945 33 Q CB 0.027 28.558 28.738 -0.344 0.000 1.045 33 Q HN 0.396 nan 8.270 nan 0.000 0.511 34 N N 0.631 119.285 118.700 -0.076 0.000 2.727 34 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 34 N C -0.769 174.724 175.510 -0.028 0.000 1.048 34 N CA 0.763 53.793 53.050 -0.033 0.000 0.714 34 N CB -1.542 36.937 38.487 -0.014 0.000 0.959 34 N HN 0.350 nan 8.380 nan 0.000 0.544 35 I N 0.515 121.057 120.570 -0.047 0.000 2.406 35 I HA 0.298 4.467 4.170 -0.002 0.000 0.290 35 I C -2.092 174.111 176.117 0.143 0.000 0.999 35 I CA -1.995 59.295 61.300 -0.015 0.000 1.124 35 I CB 1.925 39.771 38.000 -0.257 0.000 1.289 35 I HN -0.279 nan 8.210 nan 0.000 0.441 36 P HA 0.028 nan 4.420 nan 0.000 0.268 36 P C -0.679 176.649 177.300 0.047 0.000 1.204 36 P CA -0.298 62.845 63.100 0.072 0.000 0.768 36 P CB 0.524 32.257 31.700 0.054 0.000 0.842 37 L N 4.899 126.068 121.223 -0.090 0.000 2.314 37 L HA 0.273 4.612 4.340 -0.002 0.000 0.275 37 L C 0.357 177.078 176.870 -0.250 0.000 1.068 37 L CA -0.146 54.467 54.840 -0.378 0.000 0.894 37 L CB -0.630 41.040 42.059 -0.649 0.000 1.275 37 L HN 0.375 nan 8.230 nan 0.000 0.432 38 T N -0.083 114.353 114.554 -0.196 0.000 2.860 38 T HA 0.134 4.483 4.350 -0.002 0.000 0.299 38 T C 1.272 175.893 174.700 -0.131 0.000 1.045 38 T CA -0.364 61.659 62.100 -0.129 0.000 1.071 38 T CB 0.552 69.364 68.868 -0.092 0.000 0.985 38 T HN 0.530 nan 8.240 nan 0.000 0.537 39 N N 1.215 119.870 118.700 -0.076 0.000 2.094 39 N HA -0.082 4.657 4.740 -0.002 0.000 0.191 39 N C 0.480 175.971 175.510 -0.032 0.000 1.023 39 N CA 1.111 54.130 53.050 -0.050 0.000 0.857 39 N CB -0.718 37.755 38.487 -0.023 0.000 1.013 39 N HN 0.683 nan 8.380 nan 0.000 0.426 43 A N 1.428 124.283 122.820 0.057 0.000 1.877 43 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 43 A C 1.842 179.481 177.584 0.091 0.000 1.186 43 A CA 1.513 53.592 52.037 0.070 0.000 0.620 43 A CB -0.444 18.589 19.000 0.055 0.000 0.822 43 A HN 0.349 nan 8.150 nan 0.000 0.443 44 Q N -1.547 118.327 119.800 0.124 0.000 2.124 44 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 44 Q C 1.915 177.992 176.000 0.130 0.000 0.977 44 Q CA 1.778 57.669 55.803 0.147 0.000 0.850 44 Q CB -0.715 28.172 28.738 0.248 0.000 0.901 44 Q HN 0.851 nan 8.270 nan 0.000 0.429 45 Y N 2.029 122.374 120.300 0.075 0.000 2.114 45 Y HA -0.262 4.287 4.550 -0.002 0.000 0.282 45 Y C 1.999 177.924 175.900 0.043 0.000 1.165 45 Y CA 1.860 59.992 58.100 0.053 0.000 1.148 45 Y CB -0.059 38.434 38.460 0.056 0.000 0.972 45 Y HN -0.000 nan 8.280 nan 0.000 0.504 46 K N -0.896 119.476 120.400 -0.046 0.000 2.097 46 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 46 K C 1.987 178.512 176.600 -0.125 0.000 1.049 46 K CA 1.863 58.085 56.287 -0.109 0.000 0.933 46 K CB -0.350 32.184 32.500 0.057 0.000 0.717 46 K HN 0.330 nan 8.250 nan 0.000 0.442 47 T N 1.725 116.244 114.554 -0.058 0.000 2.737 47 T HA -0.057 4.292 4.350 -0.002 0.000 0.265 47 T C 1.979 176.643 174.700 -0.061 0.000 1.038 47 T CA 0.955 63.036 62.100 -0.032 0.000 1.144 47 T CB -0.152 68.721 68.868 0.008 0.000 0.866 47 T HN 0.106 nan 8.240 nan 0.000 0.434 48 I N 1.654 122.167 120.570 -0.095 0.000 2.127 48 I HA -0.212 3.957 4.170 -0.002 0.000 0.241 48 I C 2.609 178.634 176.117 -0.154 0.000 1.075 48 I CA 1.267 62.505 61.300 -0.104 0.000 1.334 48 I CB -0.365 37.581 38.000 -0.091 0.000 1.040 48 I HN 0.212 nan 8.210 nan 0.000 0.405 49 N N 0.607 119.108 118.700 -0.330 0.000 2.120 49 N HA -0.283 4.457 4.740 -0.002 0.000 0.188 49 N C 1.828 177.382 175.510 0.074 0.000 1.024 49 N CA 1.613 54.519 53.050 -0.239 0.000 0.852 49 N CB -0.136 37.980 38.487 -0.618 0.000 1.003 49 N HN 0.238 nan 8.380 nan 0.000 0.424 50 Q N -0.184 119.613 119.800 -0.004 0.000 2.050 50 Q HA -0.004 4.335 4.340 -0.002 0.000 0.202 50 Q C 1.994 178.054 176.000 0.100 0.000 0.980 50 Q CA 2.233 58.077 55.803 0.069 0.000 0.840 50 Q CB -1.100 27.651 28.738 0.022 0.000 0.898 50 Q HN 0.413 nan 8.270 nan 0.000 0.424 51 G N 0.327 109.153 108.800 0.043 0.000 2.422 51 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 51 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 51 G C 1.348 176.274 174.900 0.043 0.000 1.146 51 G CA 0.960 46.082 45.100 0.036 0.000 0.769 51 G HN 0.378 nan 8.290 nan 0.000 0.547 52 L N -1.500 119.737 121.223 0.024 0.000 2.044 52 L HA 0.029 4.368 4.340 -0.002 0.000 0.205 52 L C 2.727 179.588 176.870 -0.014 0.000 1.075 52 L CA 0.754 55.570 54.840 -0.040 0.000 0.747 52 L CB -0.414 41.566 42.059 -0.131 0.000 0.903 52 L HN 0.254 nan 8.230 nan 0.000 0.435 53 W N 0.293 121.606 121.300 0.022 0.000 2.363 53 W HA -0.124 4.536 4.660 -0.000 0.000 0.296 53 W C 2.820 179.416 176.519 0.129 0.000 1.212 53 W CA 0.603 58.017 57.345 0.115 0.000 1.260 53 W CB -0.221 29.281 29.460 0.070 0.000 1.131 53 W HN -0.049 nan 8.180 nan 0.000 0.530 54 R N 0.092 120.744 120.500 0.253 0.000 2.081 54 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 54 R C 2.183 178.531 176.300 0.080 0.000 1.131 54 R CA 1.599 57.779 56.100 0.132 0.000 0.960 54 R CB -1.558 28.789 30.300 0.078 0.000 0.856 54 R HN 0.248 nan 8.270 nan 0.000 0.436 55 A N 0.773 123.636 122.820 0.071 0.000 1.908 55 A HA -0.195 4.125 4.320 -0.002 0.000 0.218 55 A C 2.033 179.653 177.584 0.060 0.000 1.181 55 A CA 1.367 53.428 52.037 0.039 0.000 0.627 55 A CB -0.700 18.310 19.000 0.017 0.000 0.818 55 A HN 0.360 nan 8.150 nan 0.000 0.445 56 F N 1.149 121.052 119.950 -0.079 0.000 2.102 56 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 56 F C 2.021 177.802 175.800 -0.032 0.000 1.105 56 F CA 2.142 60.082 58.000 -0.099 0.000 1.239 56 F CB -0.577 38.292 39.000 -0.217 0.000 0.991 56 F HN 0.370 nan 8.300 nan 0.000 0.474 57 E N 0.053 120.063 120.200 -0.315 0.000 2.118 57 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 57 E C 1.883 178.341 176.600 -0.237 0.000 0.992 57 E CA 1.763 57.935 56.400 -0.381 0.000 0.804 57 E CB -0.297 29.324 29.700 -0.131 0.000 0.741 57 E HN 0.619 nan 8.360 nan 0.000 0.458 58 E N -0.828 119.299 120.200 -0.122 0.000 2.482 58 E HA 0.022 4.371 4.350 -0.002 0.000 0.196 58 E C 0.887 177.450 176.600 -0.062 0.000 1.047 58 E CA 0.324 56.683 56.400 -0.070 0.000 0.869 58 E CB 0.409 30.090 29.700 -0.032 0.000 0.836 58 E HN 0.373 nan 8.360 nan 0.000 0.520 59 G N 1.552 110.298 108.800 -0.090 0.000 2.136 59 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.242 59 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.242 59 G C 0.090 174.981 174.900 -0.015 0.000 0.989 59 G CA 0.314 45.385 45.100 -0.049 0.000 0.682 59 G HN 0.156 nan 8.290 nan 0.000 0.522 63 R N 0.228 120.414 120.500 -0.523 0.000 2.096 63 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 63 R C 1.196 177.162 176.300 -0.556 0.000 1.127 63 R CA 2.054 57.551 56.100 -1.005 0.000 0.968 63 R CB -0.456 29.116 30.300 -1.213 0.000 0.861 63 R HN 0.698 nan 8.270 nan 0.000 0.440 64 D N 0.147 120.357 120.400 -0.316 0.000 2.123 64 D HA -0.194 4.445 4.640 -0.002 0.000 0.196 64 D C 1.712 177.905 176.300 -0.179 0.000 0.992 64 D CA 1.345 55.230 54.000 -0.193 0.000 0.833 64 D CB -0.114 40.615 40.800 -0.118 0.000 0.954 64 D HN 0.276 nan 8.370 nan 0.000 0.455 65 E N 0.282 120.372 120.200 -0.183 0.000 2.106 65 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 65 E C 2.006 178.492 176.600 -0.190 0.000 0.984 65 E CA 0.550 56.863 56.400 -0.144 0.000 0.806 65 E CB -0.135 29.499 29.700 -0.110 0.000 0.750 65 E HN 0.016 nan 8.360 nan 0.000 0.458 66 V N 0.560 120.284 119.914 -0.315 0.000 2.231 66 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 66 V C 2.522 178.430 176.094 -0.311 0.000 1.054 66 V CA 2.011 64.062 62.300 -0.415 0.000 1.015 66 V CB -0.801 30.515 31.823 -0.844 0.000 0.638 66 V HN 0.485 nan 8.190 nan 0.000 0.444 67 V N -1.528 118.219 119.914 -0.278 0.000 2.591 67 V HA -0.021 4.098 4.120 -0.002 0.000 0.249 67 V C 1.830 177.935 176.094 0.017 0.000 1.053 67 V CA 1.932 64.189 62.300 -0.073 0.000 1.068 67 V CB -0.853 30.992 31.823 0.037 0.000 0.689 67 V HN 0.530 nan 8.190 nan 0.000 0.462 68 N N 1.273 119.960 118.700 -0.022 0.000 2.412 68 N HA 0.001 4.740 4.740 -0.002 0.000 0.184 68 N C 1.682 177.206 175.510 0.023 0.000 1.101 68 N CA 1.504 54.571 53.050 0.027 0.000 0.881 68 N CB 0.318 38.807 38.487 0.003 0.000 0.969 68 N HN 0.863 nan 8.380 nan 0.000 0.459 69 T N -2.343 112.197 114.554 -0.024 0.000 2.971 69 T HA 0.100 4.449 4.350 -0.002 0.000 0.252 69 T C 1.781 176.463 174.700 -0.029 0.000 1.022 69 T CA -0.363 61.727 62.100 -0.015 0.000 0.980 69 T CB 0.296 69.143 68.868 -0.035 0.000 1.044 69 T HN 0.182 nan 8.240 nan 0.000 0.501 70 R N 0.572 121.006 120.500 -0.110 0.000 2.091 70 R HA -0.019 4.321 4.340 -0.002 0.000 0.238 70 R C 1.556 177.756 176.300 -0.166 0.000 1.136 70 R CA 1.490 57.471 56.100 -0.198 0.000 0.959 70 R CB -1.078 29.020 30.300 -0.335 0.000 0.856 70 R HN 0.368 nan 8.270 nan 0.000 0.437 71 F N 2.362 122.385 119.950 0.122 0.000 2.293 71 F HA -0.012 4.514 4.527 -0.002 0.000 0.297 71 F C 2.793 178.638 175.800 0.075 0.000 1.089 71 F CA 1.306 59.361 58.000 0.092 0.000 1.377 71 F CB -0.238 38.755 39.000 -0.012 0.000 1.051 71 F HN 0.152 nan 8.300 nan 0.000 0.511 72 S N 0.168 115.989 115.700 0.201 0.000 2.387 72 S HA -0.069 4.400 4.470 -0.002 0.000 0.226 72 S C 2.313 176.990 174.600 0.129 0.000 1.026 72 S CA 0.634 58.920 58.200 0.143 0.000 0.972 72 S CB -1.004 62.254 63.200 0.097 0.000 0.814 72 S HN 0.239 nan 8.310 nan 0.000 0.477 73 A N 2.041 124.919 122.820 0.097 0.000 1.908 73 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 73 A C 2.225 179.896 177.584 0.144 0.000 1.181 73 A CA 1.668 53.755 52.037 0.084 0.000 0.627 73 A CB -0.885 18.137 19.000 0.037 0.000 0.818 73 A HN 0.484 nan 8.150 nan 0.000 0.445 74 L N -0.943 120.403 121.223 0.206 0.000 1.988 74 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 74 L C 2.199 179.322 176.870 0.422 0.000 1.071 74 L CA 1.776 56.816 54.840 0.333 0.000 0.744 74 L CB -0.568 41.733 42.059 0.404 0.000 0.893 74 L HN 0.259 nan 8.230 nan 0.000 0.433 75 L N -0.027 121.410 121.223 0.355 0.000 2.141 75 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 75 L C 2.547 179.654 176.870 0.395 0.000 1.094 75 L CA 1.605 56.682 54.840 0.395 0.000 0.763 75 L CB -0.981 41.200 42.059 0.202 0.000 0.908 75 L HN 0.337 nan 8.230 nan 0.000 0.437 76 K N 0.357 120.904 120.400 0.246 0.000 2.103 76 K HA -0.239 4.080 4.320 -0.002 0.000 0.207 76 K C 1.885 178.546 176.600 0.102 0.000 1.048 76 K CA 1.806 58.187 56.287 0.158 0.000 0.930 76 K CB 0.036 32.596 32.500 0.100 0.000 0.716 76 K HN 0.615 nan 8.250 nan 0.000 0.444 77 E N -1.195 119.051 120.200 0.077 0.000 2.358 77 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 77 E C 0.715 177.163 176.600 -0.253 0.000 1.010 77 E CA 0.667 57.011 56.400 -0.094 0.000 0.856 77 E CB -0.132 29.480 29.700 -0.147 0.000 0.795 77 E HN 0.398 nan 8.360 nan 0.000 0.504 78 Y N 0.479 120.859 120.300 0.134 0.000 2.470 78 Y HA 0.314 4.863 4.550 -0.001 0.000 0.284 78 Y C 1.440 177.298 175.900 -0.069 0.000 1.188 78 Y CA 0.300 58.471 58.100 0.119 0.000 1.269 78 Y CB 1.040 39.677 38.460 0.295 0.000 1.094 78 Y HN 0.261 nan 8.280 nan 0.000 0.518 79 G N -0.916 107.888 108.800 0.007 0.000 2.141 79 G HA2 -0.306 3.654 3.960 -0.002 0.000 0.242 79 G HA3 -0.306 3.654 3.960 -0.002 0.000 0.242 79 G C -0.416 174.377 174.900 -0.179 0.000 0.982 79 G CA -0.451 44.574 45.100 -0.125 0.000 0.662 79 G HN 0.336 nan 8.290 nan 0.000 0.527 80 Y N 0.285 120.640 120.300 0.091 0.000 2.320 80 Y HA 0.619 5.168 4.550 -0.001 0.000 0.334 80 Y C 0.589 176.519 175.900 0.049 0.000 1.055 80 Y CA -1.081 57.057 58.100 0.064 0.000 1.143 80 Y CB 1.363 39.862 38.460 0.065 0.000 1.193 80 Y HN 0.092 nan 8.280 nan 0.000 0.477 81 E N 2.355 122.659 120.200 0.172 0.000 2.105 81 E HA 0.592 4.941 4.350 -0.002 0.000 0.285 81 E C -1.122 175.538 176.600 0.100 0.000 1.055 81 E CA -0.125 56.340 56.400 0.108 0.000 0.843 81 E CB 0.372 30.112 29.700 0.066 0.000 1.067 81 E HN 0.653 nan 8.360 nan 0.000 0.398 82 A N 4.216 127.088 122.820 0.087 0.000 2.371 82 A HA 0.376 4.695 4.320 -0.002 0.000 0.311 82 A C -1.026 176.586 177.584 0.047 0.000 1.068 82 A CA -0.865 51.207 52.037 0.057 0.000 0.744 82 A CB 1.227 20.268 19.000 0.068 0.000 1.239 82 A HN 0.541 nan 8.150 nan 0.000 0.435 83 D N 2.488 122.903 120.400 0.025 0.000 2.393 83 D HA 0.324 4.964 4.640 -0.002 0.000 0.232 83 D C 1.376 177.701 176.300 0.041 0.000 1.192 83 D CA 0.633 54.648 54.000 0.025 0.000 0.882 83 D CB 1.196 42.001 40.800 0.008 0.000 1.038 83 D HN 0.552 nan 8.370 nan 0.000 0.499 84 G N 3.130 111.968 108.800 0.064 0.000 2.422 84 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 84 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 84 G C 1.364 176.330 174.900 0.111 0.000 1.146 84 G CA 0.903 46.069 45.100 0.109 0.000 0.769 84 G HN 0.587 nan 8.290 nan 0.000 0.547 85 A N 0.369 123.226 122.820 0.063 0.000 1.898 85 A HA 0.142 4.461 4.320 -0.002 0.000 0.216 85 A C 2.321 179.928 177.584 0.040 0.000 1.181 85 A CA 1.541 53.609 52.037 0.052 0.000 0.620 85 A CB -0.379 18.635 19.000 0.024 0.000 0.819 85 A HN 0.449 nan 8.150 nan 0.000 0.442 86 L N -0.314 120.919 121.223 0.017 0.000 2.056 86 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 86 L C 2.197 179.048 176.870 -0.031 0.000 1.078 86 L CA 1.619 56.452 54.840 -0.012 0.000 0.749 86 L CB -0.426 41.620 42.059 -0.022 0.000 0.901 86 L HN 0.372 nan 8.230 nan 0.000 0.433 87 L N -0.529 120.676 121.223 -0.030 0.000 2.093 87 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 87 L C 2.582 179.378 176.870 -0.123 0.000 1.085 87 L CA 1.369 56.129 54.840 -0.134 0.000 0.755 87 L CB -0.555 41.410 42.059 -0.156 0.000 0.904 87 L HN 0.364 nan 8.230 nan 0.000 0.435 88 E N 0.423 120.687 120.200 0.107 0.000 2.072 88 E HA -0.293 4.056 4.350 -0.002 0.000 0.191 88 E C 2.118 178.822 176.600 0.175 0.000 0.985 88 E CA 1.538 58.102 56.400 0.274 0.000 0.801 88 E CB -0.191 29.699 29.700 0.317 0.000 0.750 88 E HN 0.420 nan 8.360 nan 0.000 0.452 89 Q N 0.205 120.046 119.800 0.068 0.000 2.096 89 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 89 Q C 1.923 177.885 176.000 -0.063 0.000 0.982 89 Q CA 1.863 57.672 55.803 0.009 0.000 0.850 89 Q CB -0.039 28.687 28.738 -0.020 0.000 0.901 89 Q HN 0.231 nan 8.270 nan 0.000 0.422 90 K N -0.560 119.780 120.400 -0.099 0.000 2.025 90 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 90 K C 2.049 178.510 176.600 -0.233 0.000 1.049 90 K CA 1.387 57.539 56.287 -0.226 0.000 0.933 90 K CB -0.380 32.025 32.500 -0.159 0.000 0.714 90 K HN 0.243 nan 8.250 nan 0.000 0.438 91 Y N 2.139 122.335 120.300 -0.174 0.000 2.165 91 Y HA -0.285 4.264 4.550 -0.001 0.000 0.286 91 Y C 2.425 178.356 175.900 0.052 0.000 1.155 91 Y CA 1.700 59.782 58.100 -0.030 0.000 1.164 91 Y CB -0.174 38.213 38.460 -0.122 0.000 0.978 91 Y HN -0.108 nan 8.280 nan 0.000 0.513 92 R N 0.899 121.438 120.500 0.065 0.000 2.091 92 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 92 R C 2.471 178.721 176.300 -0.084 0.000 1.136 92 R CA 1.746 57.860 56.100 0.024 0.000 0.959 92 R CB -0.675 29.694 30.300 0.115 0.000 0.856 92 R HN 0.229 nan 8.270 nan 0.000 0.437 93 R N -0.335 120.056 120.500 -0.183 0.000 2.083 93 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 93 R C 1.958 178.141 176.300 -0.194 0.000 1.137 93 R CA 1.820 57.781 56.100 -0.232 0.000 0.951 93 R CB -0.548 29.523 30.300 -0.381 0.000 0.851 93 R HN 0.271 nan 8.270 nan 0.000 0.434 94 F N 0.645 120.525 119.950 -0.117 0.000 2.186 94 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 94 F C 2.287 177.965 175.800 -0.204 0.000 1.090 94 F CA 0.547 58.458 58.000 -0.148 0.000 1.307 94 F CB -0.993 37.909 39.000 -0.162 0.000 1.019 94 F HN 0.032 nan 8.300 nan 0.000 0.489 95 L N 0.453 121.587 121.223 -0.149 0.000 2.083 95 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 95 L C 1.994 178.835 176.870 -0.048 0.000 1.083 95 L CA 1.814 56.526 54.840 -0.213 0.000 0.752 95 L CB -0.711 41.151 42.059 -0.327 0.000 0.899 95 L HN 0.143 nan 8.230 nan 0.000 0.433 96 E N -0.780 119.419 120.200 -0.002 0.000 2.478 96 E HA -0.151 4.198 4.350 -0.002 0.000 0.198 96 E C 1.352 177.999 176.600 0.078 0.000 1.046 96 E CA 0.544 56.973 56.400 0.050 0.000 0.870 96 E CB 0.063 29.800 29.700 0.063 0.000 0.818 96 E HN 0.626 nan 8.360 nan 0.000 0.527 97 E N 0.060 120.305 120.200 0.075 0.000 2.474 97 E HA 0.066 4.415 4.350 -0.002 0.000 0.195 97 E C 0.454 177.089 176.600 0.058 0.000 1.039 97 E CA -0.259 56.208 56.400 0.111 0.000 0.881 97 E CB 0.843 30.604 29.700 0.103 0.000 0.970 97 E HN 0.018 nan 8.360 nan 0.000 0.486 98 G N 0.892 109.694 108.800 0.003 0.000 2.377 98 G HA2 0.232 4.191 3.960 -0.002 0.000 0.316 98 G HA3 0.232 4.191 3.960 -0.002 0.000 0.316 98 G C -0.421 174.454 174.900 -0.041 0.000 1.115 98 G CA -0.511 44.522 45.100 -0.112 0.000 0.952 98 G HN 0.283 nan 8.290 nan 0.000 0.441 99 H N -0.249 118.826 119.070 0.008 0.000 2.637 99 H HA 0.359 4.913 4.556 -0.002 0.000 0.245 99 H C 0.293 175.643 175.328 0.038 0.000 1.190 99 H CA -0.734 55.334 56.048 0.035 0.000 0.934 99 H CB -0.298 29.490 29.762 0.042 0.000 1.950 99 H HN 0.361 nan 8.280 nan 0.000 0.614 100 Q N 1.332 121.077 119.800 -0.092 0.000 2.333 100 Q HA 0.193 4.532 4.340 -0.002 0.000 0.299 100 Q C -0.377 175.652 176.000 0.047 0.000 1.067 100 Q CA 0.433 56.212 55.803 -0.040 0.000 0.943 100 Q CB 0.921 29.621 28.738 -0.063 0.000 1.233 100 Q HN 0.509 nan 8.270 nan 0.000 0.401 101 L N 2.289 123.548 121.223 0.060 0.000 2.343 101 L HA 0.367 4.706 4.340 -0.002 0.000 0.275 101 L C -0.019 176.886 176.870 0.057 0.000 1.056 101 L CA -0.973 53.917 54.840 0.083 0.000 0.804 101 L CB 0.768 42.892 42.059 0.108 0.000 1.203 101 L HN 0.517 nan 8.230 nan 0.000 0.440 102 I N 1.323 121.929 120.570 0.060 0.000 2.752 102 I HA -0.054 4.115 4.170 -0.002 0.000 0.287 102 I C 0.214 176.352 176.117 0.036 0.000 1.188 102 I CA -0.026 61.300 61.300 0.043 0.000 1.427 102 I CB 0.126 38.152 38.000 0.043 0.000 1.365 102 I HN 0.529 nan 8.210 nan 0.000 0.585 103 D N 4.862 125.276 120.400 0.024 0.000 2.581 103 D HA 0.154 4.793 4.640 -0.002 0.000 0.238 103 D C 1.261 177.574 176.300 0.022 0.000 1.145 103 D CA 1.330 55.342 54.000 0.021 0.000 0.866 103 D CB 0.469 41.275 40.800 0.011 0.000 1.151 103 D HN 0.867 nan 8.370 nan 0.000 0.500 104 G N 2.201 111.022 108.800 0.036 0.000 2.184 104 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.264 104 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.264 104 G C 1.261 176.176 174.900 0.026 0.000 0.975 104 G CA 0.894 46.018 45.100 0.040 0.000 0.642 104 G HN 0.714 nan 8.290 nan 0.000 0.536 105 A N -0.275 122.561 122.820 0.027 0.000 1.902 105 A HA 0.250 4.569 4.320 -0.002 0.000 0.217 105 A C 1.986 179.542 177.584 -0.046 0.000 1.181 105 A CA 2.124 54.148 52.037 -0.020 0.000 0.623 105 A CB -0.450 18.556 19.000 0.011 0.000 0.818 105 A HN 1.138 nan 8.150 nan 0.000 0.443 106 F N 1.040 120.941 119.950 -0.082 0.000 2.102 106 F HA -0.178 4.348 4.527 -0.003 0.000 0.298 106 F C 1.864 177.549 175.800 -0.192 0.000 1.105 106 F CA 2.124 60.053 58.000 -0.118 0.000 1.239 106 F CB -0.090 38.894 39.000 -0.027 0.000 0.991 106 F HN 0.226 nan 8.300 nan 0.000 0.474 107 D N 0.426 120.893 120.400 0.111 0.000 2.117 107 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 107 D C 2.191 178.441 176.300 -0.083 0.000 0.987 107 D CA 1.351 55.372 54.000 0.036 0.000 0.829 107 D CB -0.691 40.175 40.800 0.110 0.000 0.961 107 D HN 0.337 nan 8.370 nan 0.000 0.460 108 L N 0.699 121.866 121.223 -0.092 0.000 1.976 108 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 108 L C 2.067 178.752 176.870 -0.307 0.000 1.071 108 L CA 1.430 56.179 54.840 -0.152 0.000 0.746 108 L CB -0.411 41.515 42.059 -0.222 0.000 0.890 108 L HN -0.069 nan 8.230 nan 0.000 0.432 109 I N -0.569 119.704 120.570 -0.495 0.000 2.208 109 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 109 I C 2.780 178.351 176.117 -0.909 0.000 1.097 109 I CA 1.798 62.661 61.300 -0.728 0.000 1.363 109 I CB -1.630 35.877 38.000 -0.823 0.000 1.051 109 I HN 0.466 nan 8.210 nan 0.000 0.413 110 S N 1.138 116.157 115.700 -1.136 0.000 2.359 110 S HA -0.192 4.277 4.470 -0.002 0.000 0.224 110 S C 1.845 176.220 174.600 -0.374 0.000 1.035 110 S CA 1.677 59.258 58.200 -1.032 0.000 1.018 110 S CB -0.174 62.560 63.200 -0.777 0.000 0.876 110 S HN 0.423 nan 8.310 nan 0.000 0.448 111 N N 1.423 119.998 118.700 -0.209 0.000 2.084 111 N HA 0.020 4.759 4.740 -0.002 0.000 0.190 111 N C 1.786 177.325 175.510 0.048 0.000 1.030 111 N CA 1.332 54.377 53.050 -0.007 0.000 0.849 111 N CB -0.650 37.928 38.487 0.151 0.000 1.012 111 N HN 0.427 nan 8.380 nan 0.000 0.423 112 L N 0.939 122.166 121.223 0.007 0.000 2.141 112 L HA -0.089 4.250 4.340 -0.002 0.000 0.209 112 L C 2.465 179.428 176.870 0.155 0.000 1.094 112 L CA 0.784 55.718 54.840 0.157 0.000 0.763 112 L CB -0.452 41.623 42.059 0.027 0.000 0.908 112 L HN 0.208 nan 8.230 nan 0.000 0.437 113 Q N 0.595 120.366 119.800 -0.048 0.000 2.234 113 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 113 Q C 1.968 177.984 176.000 0.026 0.000 0.980 113 Q CA 1.507 57.291 55.803 -0.031 0.000 0.869 113 Q CB 0.002 28.722 28.738 -0.030 0.000 0.912 113 Q HN 0.598 nan 8.270 nan 0.000 0.436 114 Q N -0.563 119.255 119.800 0.031 0.000 2.297 114 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 114 Q C 1.071 177.060 176.000 -0.018 0.000 0.962 114 Q CA 0.938 56.750 55.803 0.015 0.000 0.879 114 Q CB 0.253 29.002 28.738 0.018 0.000 0.947 114 Q HN 0.566 nan 8.270 nan 0.000 0.462 115 Q N -1.552 118.238 119.800 -0.018 0.000 2.126 115 Q HA 0.236 4.575 4.340 -0.002 0.000 0.233 115 Q C -0.579 175.087 176.000 -0.557 0.000 0.788 115 Q CA -0.050 55.593 55.803 -0.267 0.000 0.968 115 Q CB 1.172 29.702 28.738 -0.348 0.000 1.163 115 Q HN 0.077 nan 8.270 nan 0.000 0.471 116 F N 0.239 120.213 119.950 0.040 0.000 2.613 116 F HA 0.353 4.878 4.527 -0.003 0.000 0.314 116 F C -0.547 175.282 175.800 0.048 0.000 1.075 116 F CA -1.296 56.746 58.000 0.070 0.000 0.945 116 F CB 1.434 40.494 39.000 0.100 0.000 1.310 116 F HN -0.252 nan 8.300 nan 0.000 0.467 117 D N 2.759 123.331 120.400 0.288 0.000 2.280 117 D HA 0.433 5.072 4.640 -0.002 0.000 0.243 117 D C -0.562 175.828 176.300 0.151 0.000 1.129 117 D CA 0.075 54.169 54.000 0.158 0.000 0.848 117 D CB 1.228 42.178 40.800 0.251 0.000 1.107 117 D HN 0.279 nan 8.370 nan 0.000 0.471 118 L N 2.581 123.760 121.223 -0.073 0.000 2.317 118 L HA 0.482 4.822 4.340 -0.002 0.000 0.281 118 L C -0.653 176.192 176.870 -0.041 0.000 1.024 118 L CA -0.893 53.995 54.840 0.080 0.000 0.810 118 L CB 0.755 42.739 42.059 -0.125 0.000 1.240 118 L HN 0.275 nan 8.230 nan 0.000 0.427 119 Y N 2.019 122.668 120.300 0.582 0.000 2.576 119 Y HA 0.526 5.075 4.550 -0.001 0.000 0.346 119 Y C -0.167 175.972 175.900 0.398 0.000 1.018 119 Y CA -0.979 57.409 58.100 0.480 0.000 1.050 119 Y CB 2.253 41.016 38.460 0.505 0.000 1.280 119 Y HN 0.247 nan 8.280 nan 0.000 0.474 120 I N 3.316 124.033 120.570 0.245 0.000 2.392 120 I HA 0.418 4.587 4.170 -0.002 0.000 0.295 120 I C -0.619 175.672 176.117 0.289 0.000 0.985 120 I CA -0.923 60.398 61.300 0.036 0.000 1.221 120 I CB 1.405 39.200 38.000 -0.341 0.000 1.366 120 I HN 0.417 nan 8.210 nan 0.000 0.467 121 V N 2.470 122.563 119.914 0.298 0.000 2.409 121 V HA 0.745 4.864 4.120 -0.002 0.000 0.290 121 V C -0.429 175.780 176.094 0.191 0.000 1.017 121 V CA -0.223 62.301 62.300 0.373 0.000 0.841 121 V CB 1.376 33.465 31.823 0.443 0.000 1.003 121 V HN 0.857 nan 8.190 nan 0.000 0.426 122 T N 2.795 117.445 114.554 0.161 0.000 2.916 122 T HA 0.481 4.830 4.350 -0.002 0.000 0.305 122 T C 0.105 174.819 174.700 0.024 0.000 1.119 122 T CA -0.415 61.718 62.100 0.054 0.000 1.008 122 T CB 2.011 70.915 68.868 0.060 0.000 1.129 122 T HN 0.658 nan 8.240 nan 0.000 0.480 123 N N 1.709 120.424 118.700 0.026 0.000 2.280 123 N HA 0.220 4.959 4.740 -0.002 0.000 0.192 123 N C 0.928 176.611 175.510 0.288 0.000 1.109 123 N CA 0.114 53.275 53.050 0.185 0.000 0.855 123 N CB 0.292 38.991 38.487 0.353 0.000 0.974 123 N HN 0.754 nan 8.380 nan 0.000 0.482 124 G N 0.083 108.981 108.800 0.163 0.000 2.594 124 G HA2 0.218 4.177 3.960 -0.002 0.000 0.243 124 G HA3 0.218 4.177 3.960 -0.002 0.000 0.243 124 G C 0.121 175.146 174.900 0.209 0.000 1.229 124 G CA -0.378 44.826 45.100 0.174 0.000 0.843 124 G HN -0.011 nan 8.290 nan 0.000 0.578 125 V N 1.316 121.368 119.914 0.230 0.000 2.557 125 V HA -0.051 4.068 4.120 -0.002 0.000 0.301 125 V C 1.854 178.071 176.094 0.205 0.000 1.026 125 V CA 0.935 63.352 62.300 0.195 0.000 1.137 125 V CB 1.012 32.955 31.823 0.201 0.000 0.917 125 V HN 0.972 nan 8.190 nan 0.000 0.484 126 S N 3.527 119.345 115.700 0.197 0.000 2.353 126 S HA -0.248 4.221 4.470 -0.002 0.000 0.222 126 S C 1.915 176.675 174.600 0.265 0.000 1.035 126 S CA 1.900 60.248 58.200 0.248 0.000 1.025 126 S CB -0.402 62.895 63.200 0.163 0.000 0.902 126 S HN 0.980 nan 8.310 nan 0.000 0.440 127 H N 0.011 119.139 119.070 0.098 0.000 2.352 127 H HA -0.086 4.470 4.556 -0.001 0.000 0.299 127 H C 1.992 177.403 175.328 0.138 0.000 1.097 127 H CA 1.936 58.029 56.048 0.075 0.000 1.311 127 H CB -0.436 29.344 29.762 0.029 0.000 1.377 127 H HN 0.432 nan 8.280 nan 0.000 0.504 128 T N 1.159 115.789 114.554 0.127 0.000 2.777 128 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 128 T C 2.071 176.826 174.700 0.093 0.000 1.040 128 T CA 1.133 63.290 62.100 0.096 0.000 1.141 128 T CB 0.007 68.982 68.868 0.179 0.000 0.868 128 T HN 0.366 nan 8.240 nan 0.000 0.444 129 Q N -0.039 119.852 119.800 0.152 0.000 2.083 129 Q HA 0.023 4.362 4.340 -0.002 0.000 0.198 129 Q C 2.089 178.157 176.000 0.115 0.000 0.969 129 Q CA 1.285 57.165 55.803 0.128 0.000 0.838 129 Q CB -0.662 28.151 28.738 0.125 0.000 0.900 129 Q HN 0.589 nan 8.270 nan 0.000 0.436 130 Y N 1.623 121.938 120.300 0.026 0.000 2.128 130 Y HA -0.232 4.318 4.550 -0.001 0.000 0.284 130 Y C 2.572 178.417 175.900 -0.091 0.000 1.154 130 Y CA 1.765 59.882 58.100 0.029 0.000 1.149 130 Y CB -0.183 38.270 38.460 -0.012 0.000 0.976 130 Y HN 0.083 nan 8.280 nan 0.000 0.505 131 K N 0.293 120.674 120.400 -0.032 0.000 2.026 131 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 131 K C 2.166 178.735 176.600 -0.051 0.000 1.048 131 K CA 1.570 57.781 56.287 -0.128 0.000 0.929 131 K CB -0.111 32.235 32.500 -0.256 0.000 0.713 131 K HN 0.201 nan 8.250 nan 0.000 0.439 132 R N 0.368 120.881 120.500 0.020 0.000 2.092 132 R HA -0.044 4.295 4.340 -0.002 0.000 0.231 132 R C 2.401 178.755 176.300 0.089 0.000 1.119 132 R CA 1.212 57.364 56.100 0.087 0.000 0.970 132 R CB -0.257 30.127 30.300 0.139 0.000 0.864 132 R HN 0.214 nan 8.270 nan 0.000 0.440 133 L N 0.111 121.388 121.223 0.090 0.000 2.093 133 L HA -0.150 4.190 4.340 -0.002 0.000 0.208 133 L C 2.567 179.541 176.870 0.174 0.000 1.085 133 L CA 1.346 56.275 54.840 0.147 0.000 0.755 133 L CB -0.313 41.836 42.059 0.150 0.000 0.904 133 L HN 0.144 nan 8.230 nan 0.000 0.435 134 R N -0.056 120.479 120.500 0.059 0.000 2.066 134 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 134 R C 1.884 178.148 176.300 -0.060 0.000 1.131 134 R CA 1.576 57.653 56.100 -0.038 0.000 0.955 134 R CB -0.380 29.785 30.300 -0.225 0.000 0.851 134 R HN 0.334 nan 8.270 nan 0.000 0.432 135 D N 0.120 120.419 120.400 -0.169 0.000 2.178 135 D HA -0.101 4.538 4.640 -0.002 0.000 0.201 135 D C 1.771 177.849 176.300 -0.369 0.000 0.980 135 D CA 1.548 55.302 54.000 -0.410 0.000 0.842 135 D CB -0.111 40.191 40.800 -0.829 0.000 0.948 135 D HN 0.235 nan 8.370 nan 0.000 0.472 136 S N -1.139 114.513 115.700 -0.080 0.000 2.593 136 S HA 0.254 4.723 4.470 -0.002 0.000 0.217 136 S C 1.782 176.529 174.600 0.245 0.000 0.966 136 S CA 0.584 58.877 58.200 0.155 0.000 0.914 136 S CB 0.340 63.688 63.200 0.246 0.000 0.776 136 S HN 0.291 nan 8.310 nan 0.000 0.523 137 G N 1.236 110.173 108.800 0.227 0.000 2.184 137 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.264 137 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.264 137 G C 0.566 175.783 174.900 0.528 0.000 0.975 137 G CA 0.515 45.841 45.100 0.376 0.000 0.642 137 G HN 0.527 nan 8.290 nan 0.000 0.536 138 L N -0.998 120.504 121.223 0.466 0.000 2.240 138 L HA 0.197 4.536 4.340 -0.002 0.000 0.211 138 L C 2.431 179.614 176.870 0.523 0.000 1.106 138 L CA 0.996 56.147 54.840 0.518 0.000 0.793 138 L CB -0.439 41.874 42.059 0.423 0.000 0.927 138 L HN 0.283 nan 8.230 nan 0.000 0.446 139 F N 2.536 122.617 119.950 0.219 0.000 2.063 139 F HA -0.206 4.320 4.527 -0.003 0.000 0.298 139 F C -0.486 175.376 175.800 0.104 0.000 1.109 139 F CA 1.969 60.051 58.000 0.137 0.000 1.212 139 F CB -1.327 37.684 39.000 0.019 0.000 0.973 139 F HN 0.084 nan 8.300 nan 0.000 0.480 140 P HA -0.113 nan 4.420 nan 0.000 0.230 140 P C 1.148 178.211 177.300 -0.395 0.000 1.158 140 P CA 1.279 64.248 63.100 -0.218 0.000 0.769 140 P CB -0.371 31.159 31.700 -0.284 0.000 0.807 141 F N -2.033 117.772 119.950 -0.242 0.000 2.661 141 F HA 0.129 4.655 4.527 -0.001 0.000 0.298 141 F C 0.901 176.282 175.800 -0.698 0.000 1.137 141 F CA 0.292 57.997 58.000 -0.492 0.000 1.454 141 F CB -0.681 37.904 39.000 -0.691 0.000 1.103 141 F HN -0.208 nan 8.300 nan 0.000 0.577 142 F N 0.466 120.301 119.950 -0.192 0.000 2.420 142 F HA 0.324 4.850 4.527 -0.002 0.000 0.342 142 F C 1.395 176.979 175.800 -0.360 0.000 1.113 142 F CA -1.084 56.746 58.000 -0.283 0.000 1.059 142 F CB 0.974 39.791 39.000 -0.305 0.000 1.128 142 F HN -0.326 nan 8.300 nan 0.000 0.475 143 K N 0.465 120.697 120.400 -0.279 0.000 2.097 143 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 143 K C 0.008 176.517 176.600 -0.153 0.000 1.050 143 K CA 1.259 57.378 56.287 -0.281 0.000 0.938 143 K CB 0.011 32.220 32.500 -0.485 0.000 0.718 143 K HN 0.604 nan 8.250 nan 0.000 0.442 144 D N -1.343 118.970 120.400 -0.145 0.000 2.622 144 D HA 0.385 5.024 4.640 -0.002 0.000 0.255 144 D C -1.511 174.588 176.300 -0.335 0.000 1.246 144 D CA -0.573 53.316 54.000 -0.185 0.000 0.795 144 D CB 1.762 42.455 40.800 -0.179 0.000 1.369 144 D HN -0.175 nan 8.370 nan 0.000 0.425 145 I N 1.875 122.153 120.570 -0.486 0.000 2.439 145 I HA 0.333 4.502 4.170 -0.002 0.000 0.285 145 I C -0.898 175.039 176.117 -0.299 0.000 1.021 145 I CA -0.674 60.406 61.300 -0.367 0.000 1.091 145 I CB 1.270 39.026 38.000 -0.406 0.000 1.242 145 I HN 0.120 nan 8.210 nan 0.000 0.439 146 F N 6.470 126.536 119.950 0.192 0.000 2.361 146 F HA 0.418 4.944 4.527 -0.002 0.000 0.364 146 F C 0.323 176.271 175.800 0.246 0.000 1.117 146 F CA -1.007 57.120 58.000 0.211 0.000 1.071 146 F CB 1.424 40.506 39.000 0.138 0.000 1.188 146 F HN 0.119 nan 8.300 nan 0.000 0.464 147 V N 0.548 120.688 119.914 0.376 0.000 2.427 147 V HA 0.404 4.523 4.120 -0.002 0.000 0.286 147 V C 0.918 177.175 176.094 0.270 0.000 1.034 147 V CA -0.326 62.153 62.300 0.299 0.000 0.893 147 V CB 1.235 33.215 31.823 0.262 0.000 0.982 147 V HN 0.812 nan 8.190 nan 0.000 0.452 148 S N 2.584 118.436 115.700 0.255 0.000 2.387 148 S HA -0.286 4.183 4.470 -0.002 0.000 0.230 148 S C 1.469 176.142 174.600 0.121 0.000 1.035 148 S CA 1.765 60.086 58.200 0.202 0.000 1.014 148 S CB -0.790 62.480 63.200 0.116 0.000 0.836 148 S HN 1.057 nan 8.310 nan 0.000 0.466 149 E N 1.184 121.449 120.200 0.109 0.000 2.338 149 E HA -0.157 4.192 4.350 -0.002 0.000 0.197 149 E C 0.668 177.273 176.600 0.008 0.000 1.007 149 E CA 1.199 57.634 56.400 0.058 0.000 0.849 149 E CB -0.398 29.338 29.700 0.061 0.000 0.774 149 E HN 0.433 nan 8.360 nan 0.000 0.506 150 D N 0.903 121.289 120.400 -0.022 0.000 2.347 150 D HA -0.056 4.583 4.640 -0.002 0.000 0.213 150 D C 1.743 177.901 176.300 -0.238 0.000 0.985 150 D CA 1.519 55.474 54.000 -0.074 0.000 0.879 150 D CB 0.414 41.198 40.800 -0.026 0.000 0.919 150 D HN 0.436 nan 8.370 nan 0.000 0.526 151 T N -4.302 110.071 114.554 -0.302 0.000 2.990 151 T HA 0.320 4.669 4.350 -0.002 0.000 0.249 151 T C 1.763 176.446 174.700 -0.029 0.000 1.039 151 T CA 0.825 62.711 62.100 -0.358 0.000 1.036 151 T CB 0.711 69.356 68.868 -0.371 0.000 0.994 151 T HN 0.107 nan 8.240 nan 0.000 0.489 152 G N 0.741 109.459 108.800 -0.138 0.000 2.199 152 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.254 152 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.254 152 G C -0.036 174.458 174.900 -0.677 0.000 0.982 152 G CA 0.367 45.224 45.100 -0.404 0.000 0.632 152 G HN 0.588 nan 8.290 nan 0.000 0.529 153 F N -0.073 119.865 119.950 -0.020 0.000 2.876 153 F HA 0.852 5.377 4.527 -0.002 0.000 0.358 153 F C 0.136 175.904 175.800 -0.054 0.000 1.209 153 F CA -0.481 57.499 58.000 -0.034 0.000 1.051 153 F CB 1.031 40.018 39.000 -0.021 0.000 1.474 153 F HN 0.257 nan 8.300 nan 0.000 0.521 154 Q N 0.276 120.100 119.800 0.040 0.000 2.472 154 Q HA 0.331 4.670 4.340 -0.002 0.000 0.281 154 Q C -1.941 173.811 176.000 -0.414 0.000 0.997 154 Q CA -1.124 54.511 55.803 -0.281 0.000 0.828 154 Q CB 1.852 30.247 28.738 -0.571 0.000 1.443 154 Q HN 0.616 nan 8.270 nan 0.000 0.390 155 K N 1.945 121.906 120.400 -0.730 0.000 2.489 155 K HA 0.200 4.519 4.320 -0.002 0.000 0.278 155 K C -2.015 174.449 176.600 -0.227 0.000 1.000 155 K CA -0.611 55.404 56.287 -0.453 0.000 1.012 155 K CB 0.085 32.333 32.500 -0.420 0.000 0.903 155 K HN 0.462 nan 8.250 nan 0.000 0.485 159 E N 1.203 121.191 120.200 -0.354 0.000 2.204 159 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 159 E C 1.514 177.839 176.600 -0.459 0.000 0.989 159 E CA 1.349 57.362 56.400 -0.645 0.000 0.824 159 E CB -0.296 28.470 29.700 -1.557 0.000 0.756 159 E HN 0.428 nan 8.360 nan 0.000 0.477 160 Y N 0.140 120.204 120.300 -0.394 0.000 2.145 160 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 160 Y C 1.537 177.103 175.900 -0.556 0.000 1.145 160 Y CA 1.573 59.446 58.100 -0.379 0.000 1.148 160 Y CB -0.281 37.914 38.460 -0.443 0.000 0.981 160 Y HN -0.013 nan 8.280 nan 0.000 0.507 161 F N 0.767 120.453 119.950 -0.441 0.000 2.216 161 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 161 F C 2.135 177.146 175.800 -1.315 0.000 1.085 161 F CA 1.449 58.869 58.000 -0.966 0.000 1.326 161 F CB -0.774 37.731 39.000 -0.824 0.000 1.027 161 F HN 0.125 nan 8.300 nan 0.000 0.497 162 N N -0.477 117.856 118.700 -0.611 0.000 2.104 162 N HA -0.263 4.476 4.740 -0.002 0.000 0.190 162 N C 1.810 177.069 175.510 -0.419 0.000 1.024 162 N CA 1.407 54.194 53.050 -0.438 0.000 0.853 162 N CB -1.009 37.331 38.487 -0.245 0.000 1.008 162 N HN 0.389 nan 8.380 nan 0.000 0.424 163 Y N 1.564 121.538 120.300 -0.543 0.000 2.128 163 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 163 Y C 2.214 177.733 175.900 -0.636 0.000 1.154 163 Y CA 1.320 59.139 58.100 -0.468 0.000 1.149 163 Y CB -0.227 37.987 38.460 -0.410 0.000 0.976 163 Y HN -0.181 nan 8.280 nan 0.000 0.505 164 V N -0.136 119.326 119.914 -0.754 0.000 2.295 164 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 164 V C 2.147 177.752 176.094 -0.816 0.000 1.049 164 V CA 1.975 63.574 62.300 -1.170 0.000 1.024 164 V CB -0.922 30.216 31.823 -1.143 0.000 0.648 164 V HN 0.359 nan 8.190 nan 0.000 0.447 165 F N 0.343 119.820 119.950 -0.790 0.000 2.171 165 F HA -0.084 4.442 4.527 -0.002 0.000 0.300 165 F C 2.503 177.956 175.800 -0.578 0.000 1.090 165 F CA 0.765 58.174 58.000 -0.984 0.000 1.293 165 F CB -1.084 37.248 39.000 -1.112 0.000 1.013 165 F HN 0.215 nan 8.300 nan 0.000 0.486 166 E N 0.217 120.260 120.200 -0.262 0.000 2.338 166 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 166 E C 1.736 178.231 176.600 -0.176 0.000 1.007 166 E CA 0.639 56.926 56.400 -0.188 0.000 0.849 166 E CB -0.259 29.307 29.700 -0.223 0.000 0.774 166 E HN 0.420 nan 8.360 nan 0.000 0.506 167 R N -0.190 120.161 120.500 -0.249 0.000 2.468 167 R HA 0.323 4.662 4.340 -0.002 0.000 0.280 167 R C 0.239 176.566 176.300 0.045 0.000 0.963 167 R CA -0.084 55.961 56.100 -0.092 0.000 1.083 167 R CB 0.725 30.990 30.300 -0.059 0.000 1.200 167 R HN -0.009 nan 8.270 nan 0.000 0.541 168 I N 2.289 122.839 120.570 -0.033 0.000 2.355 168 I HA 0.286 4.455 4.170 -0.002 0.000 0.288 168 I C -2.297 173.909 176.117 0.149 0.000 0.999 168 I CA -2.662 58.669 61.300 0.051 0.000 1.163 168 I CB 1.762 39.728 38.000 -0.056 0.000 1.316 168 I HN -0.274 nan 8.210 nan 0.000 0.454 169 P HA 0.076 nan 4.420 nan 0.000 0.267 169 P C -0.727 176.659 177.300 0.143 0.000 1.205 169 P CA 0.049 63.235 63.100 0.144 0.000 0.765 169 P CB 0.330 32.116 31.700 0.144 0.000 0.828 170 Q N -0.134 119.732 119.800 0.110 0.000 2.475 170 Q HA -0.248 4.091 4.340 -0.002 0.000 0.280 170 Q C -0.288 175.758 176.000 0.077 0.000 1.234 170 Q CA 0.276 56.124 55.803 0.076 0.000 0.873 170 Q CB -2.585 26.179 28.738 0.043 0.000 1.256 170 Q HN 0.498 nan 8.270 nan 0.000 0.475 171 F N 0.939 120.883 119.950 -0.010 0.000 2.602 171 F HA 0.162 4.688 4.527 -0.002 0.000 0.385 171 F C 0.362 176.120 175.800 -0.069 0.000 1.063 171 F CA 0.889 58.857 58.000 -0.054 0.000 1.233 171 F CB 0.673 39.609 39.000 -0.106 0.000 1.067 171 F HN 0.036 nan 8.300 nan 0.000 0.564 172 S N 5.420 120.516 115.700 -1.007 0.000 2.659 172 S HA 0.609 5.078 4.470 -0.002 0.000 0.312 172 S C 0.565 174.469 174.600 -1.161 0.000 1.114 172 S CA -0.267 57.429 58.200 -0.839 0.000 1.063 172 S CB 1.229 64.302 63.200 -0.212 0.000 0.996 172 S HN 1.040 nan 8.310 nan 0.000 0.478 173 A N 3.730 125.882 122.820 -1.114 0.000 1.908 173 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 173 A C 1.855 179.260 177.584 -0.298 0.000 1.181 173 A CA 1.944 53.623 52.037 -0.596 0.000 0.627 173 A CB -0.842 18.008 19.000 -0.251 0.000 0.818 173 A HN 0.939 nan 8.150 nan 0.000 0.445 174 E N -0.996 119.032 120.200 -0.287 0.000 2.267 174 E HA -0.212 4.137 4.350 -0.002 0.000 0.197 174 E C 0.653 176.979 176.600 -0.456 0.000 0.998 174 E CA 1.021 57.220 56.400 -0.336 0.000 0.830 174 E CB -0.118 29.337 29.700 -0.409 0.000 0.751 174 E HN 0.801 nan 8.360 nan 0.000 0.491 175 H N -0.573 118.430 119.070 -0.112 0.000 2.486 175 H HA 0.227 4.782 4.556 -0.002 0.000 0.284 175 H C -0.463 174.987 175.328 0.202 0.000 1.103 175 H CA 0.080 56.128 56.048 -0.001 0.000 1.089 175 H CB 0.766 30.497 29.762 -0.053 0.000 1.603 175 H HN -0.060 nan 8.280 nan 0.000 0.557 176 T N 1.897 116.600 114.554 0.249 0.000 2.841 176 T HA 0.390 4.739 4.350 -0.002 0.000 0.283 176 T C -0.572 174.227 174.700 0.164 0.000 1.000 176 T CA -0.569 61.667 62.100 0.226 0.000 0.977 176 T CB 2.268 71.209 68.868 0.122 0.000 0.979 176 T HN 0.042 nan 8.240 nan 0.000 0.446 177 L N 3.570 124.760 121.223 -0.055 0.000 2.365 177 L HA 0.731 5.070 4.340 -0.002 0.000 0.273 177 L C -1.079 175.699 176.870 -0.153 0.000 1.000 177 L CA -0.880 53.790 54.840 -0.284 0.000 0.819 177 L CB 1.444 43.022 42.059 -0.801 0.000 1.284 177 L HN 0.748 nan 8.230 nan 0.000 0.418 178 I N 5.024 125.541 120.570 -0.089 0.000 2.359 178 I HA 0.538 4.707 4.170 -0.002 0.000 0.294 178 I C -1.216 174.826 176.117 -0.126 0.000 0.987 178 I CA -0.537 60.731 61.300 -0.054 0.000 1.225 178 I CB 1.135 39.179 38.000 0.073 0.000 1.366 178 I HN 0.612 nan 8.210 nan 0.000 0.466 179 I N 7.340 127.775 120.570 -0.225 0.000 2.418 179 I HA 0.778 4.947 4.170 -0.002 0.000 0.287 179 I C 0.209 176.317 176.117 -0.013 0.000 1.008 179 I CA -0.018 61.163 61.300 -0.198 0.000 1.104 179 I CB 1.659 39.347 38.000 -0.520 0.000 1.264 179 I HN 0.662 nan 8.210 nan 0.000 0.438 180 G N 3.561 112.416 108.800 0.092 0.000 2.576 180 G HA2 0.327 4.286 3.960 -0.002 0.000 0.290 180 G HA3 0.327 4.286 3.960 -0.002 0.000 0.290 180 G C -0.566 174.475 174.900 0.236 0.000 1.442 180 G CA -0.425 44.764 45.100 0.149 0.000 0.792 180 G HN 0.530 nan 8.290 nan 0.000 0.491 181 D N -1.394 119.134 120.400 0.213 0.000 2.367 181 D HA 0.049 4.688 4.640 -0.002 0.000 0.207 181 D C 0.864 177.397 176.300 0.388 0.000 1.034 181 D CA 0.321 54.494 54.000 0.289 0.000 0.861 181 D CB 0.595 41.483 40.800 0.145 0.000 0.943 181 D HN 0.291 nan 8.370 nan 0.000 0.515 182 S N 0.557 116.379 115.700 0.203 0.000 2.430 182 S HA 0.269 4.739 4.470 -0.002 0.000 0.289 182 S C 1.414 175.997 174.600 -0.030 0.000 1.143 182 S CA -0.710 57.550 58.200 0.099 0.000 1.067 182 S CB 0.508 63.726 63.200 0.030 0.000 0.964 182 S HN 0.164 nan 8.310 nan 0.000 0.485 183 L N 4.111 125.235 121.223 -0.165 0.000 2.079 183 L HA -0.098 4.241 4.340 -0.002 0.000 0.210 183 L C 2.832 179.582 176.870 -0.201 0.000 1.081 183 L CA 1.787 56.398 54.840 -0.382 0.000 0.752 183 L CB -0.873 40.903 42.059 -0.473 0.000 0.896 183 L HN 0.834 nan 8.230 nan 0.000 0.433 184 T N -3.798 110.691 114.554 -0.108 0.000 2.937 184 T HA 0.092 4.441 4.350 -0.002 0.000 0.260 184 T C 1.768 176.445 174.700 -0.040 0.000 1.051 184 T CA 0.676 62.735 62.100 -0.069 0.000 1.141 184 T CB 0.040 68.885 68.868 -0.039 0.000 0.879 184 T HN 0.268 nan 8.240 nan 0.000 0.459 185 A N 1.645 124.453 122.820 -0.021 0.000 1.901 185 A HA 0.162 4.482 4.320 -0.002 0.000 0.210 185 A C 2.110 179.731 177.584 0.061 0.000 1.208 185 A CA 0.917 52.955 52.037 0.001 0.000 0.644 185 A CB -0.150 18.841 19.000 -0.014 0.000 0.863 185 A HN 0.401 nan 8.150 nan 0.000 0.454 186 D N -0.102 120.326 120.400 0.046 0.000 2.269 186 D HA 0.015 4.654 4.640 -0.002 0.000 0.220 186 D C 1.932 178.245 176.300 0.022 0.000 0.962 186 D CA 0.782 54.836 54.000 0.091 0.000 0.884 186 D CB -0.091 40.766 40.800 0.094 0.000 1.023 186 D HN 0.263 nan 8.370 nan 0.000 0.484 187 I N 1.472 122.007 120.570 -0.059 0.000 2.235 187 I HA -0.122 4.047 4.170 -0.002 0.000 0.241 187 I C 2.361 178.404 176.117 -0.122 0.000 1.085 187 I CA 0.853 62.083 61.300 -0.117 0.000 1.378 187 I CB -1.000 36.856 38.000 -0.241 0.000 1.076 187 I HN -0.023 nan 8.210 nan 0.000 0.415 188 K N 1.292 121.620 120.400 -0.119 0.000 2.063 188 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 188 K C 2.137 178.689 176.600 -0.081 0.000 1.048 188 K CA 1.757 57.986 56.287 -0.097 0.000 0.928 188 K CB -0.411 32.040 32.500 -0.082 0.000 0.713 188 K HN 0.341 nan 8.250 nan 0.000 0.442 189 G N 0.240 109.023 108.800 -0.028 0.000 2.491 189 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 189 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 189 G C 1.575 176.190 174.900 -0.475 0.000 1.180 189 G CA 1.169 46.272 45.100 0.005 0.000 0.774 189 G HN 0.502 nan 8.290 nan 0.000 0.562 190 G N -0.311 108.257 108.800 -0.387 0.000 2.402 190 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 190 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 190 G C 1.717 176.462 174.900 -0.259 0.000 1.162 190 G CA 1.198 46.047 45.100 -0.418 0.000 0.777 190 G HN 0.515 nan 8.290 nan 0.000 0.539 191 Q N -0.736 118.959 119.800 -0.175 0.000 2.020 191 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 191 Q C 2.516 178.451 176.000 -0.108 0.000 0.982 191 Q CA 0.962 56.694 55.803 -0.119 0.000 0.838 191 Q CB -0.189 28.485 28.738 -0.107 0.000 0.899 191 Q HN 0.328 nan 8.270 nan 0.000 0.423 192 L N 0.183 121.335 121.223 -0.118 0.000 2.127 192 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 192 L C 2.062 178.888 176.870 -0.073 0.000 1.089 192 L CA 1.905 56.696 54.840 -0.082 0.000 0.757 192 L CB -1.044 40.978 42.059 -0.061 0.000 0.899 192 L HN 0.258 nan 8.230 nan 0.000 0.434 193 A N -1.541 121.193 122.820 -0.143 0.000 2.251 193 A HA 0.429 4.749 4.320 -0.002 0.000 0.209 193 A C 1.616 179.255 177.584 0.093 0.000 1.187 193 A CA 0.641 52.656 52.037 -0.036 0.000 0.823 193 A CB -0.643 18.187 19.000 -0.283 0.000 0.846 193 A HN 0.542 nan 8.150 nan 0.000 0.486 194 G N -0.975 107.827 108.800 0.004 0.000 2.137 194 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.237 194 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.237 194 G C -0.093 174.807 174.900 -0.001 0.000 1.002 194 G CA 0.333 45.439 45.100 0.010 0.000 0.702 194 G HN 0.470 nan 8.290 nan 0.000 0.515 195 L N 0.180 121.395 121.223 -0.013 0.000 2.331 195 L HA 0.511 4.850 4.340 -0.002 0.000 0.275 195 L C 0.042 176.905 176.870 -0.013 0.000 1.022 195 L CA -1.334 53.507 54.840 0.001 0.000 0.812 195 L CB 0.964 43.037 42.059 0.023 0.000 1.257 195 L HN -0.083 nan 8.230 nan 0.000 0.435 196 D N 1.182 121.602 120.400 0.034 0.000 2.423 196 D HA 0.247 4.886 4.640 -0.002 0.000 0.238 196 D C 0.091 176.391 176.300 0.001 0.000 1.142 196 D CA 0.397 54.418 54.000 0.035 0.000 0.884 196 D CB 1.103 42.022 40.800 0.197 0.000 1.199 196 D HN 0.600 nan 8.370 nan 0.000 0.438 197 T N -1.789 112.757 114.554 -0.014 0.000 2.893 197 T HA 0.505 4.854 4.350 -0.002 0.000 0.291 197 T C -0.625 174.144 174.700 0.115 0.000 1.028 197 T CA -0.937 61.169 62.100 0.010 0.000 0.995 197 T CB 1.364 70.216 68.868 -0.026 0.000 1.051 197 T HN 0.413 nan 8.240 nan 0.000 0.470 198 C N 4.607 123.980 119.300 0.122 0.000 2.344 198 C HA 0.708 5.167 4.460 -0.002 0.000 0.326 198 C C -0.301 174.817 174.990 0.214 0.000 1.201 198 C CA -0.747 58.388 59.018 0.194 0.000 1.410 198 C CB -0.894 26.882 27.740 0.060 0.000 2.070 198 C HN 0.925 nan 8.230 nan 0.000 0.445 202 P HA -0.046 nan 4.420 nan 0.000 0.218 202 P C -0.190 177.039 177.300 -0.118 0.000 1.148 202 P CA 1.195 64.213 63.100 -0.137 0.000 0.822 202 P CB 0.385 32.035 31.700 -0.084 0.000 0.784 206 P HA 0.076 nan 4.420 nan 0.000 0.272 206 P C -0.891 176.565 177.300 0.260 0.000 1.230 206 P CA -0.322 62.887 63.100 0.180 0.000 0.788 206 P CB 0.489 32.252 31.700 0.105 0.000 0.949 207 N N 1.280 120.098 118.700 0.197 0.000 3.083 207 N HA 0.077 4.816 4.740 -0.002 0.000 0.260 207 N C 1.027 176.541 175.510 0.007 0.000 1.163 207 N CA -0.153 52.937 53.050 0.066 0.000 1.060 207 N CB -0.253 38.239 38.487 0.009 0.000 1.345 207 N HN 0.002 nan 8.380 nan 0.000 0.515 208 V N 2.417 122.341 119.914 0.016 0.000 2.287 208 V HA -0.124 3.995 4.120 -0.002 0.000 0.248 208 V C -0.375 175.705 176.094 -0.023 0.000 1.053 208 V CA 1.504 63.807 62.300 0.005 0.000 1.027 208 V CB -1.375 30.457 31.823 0.016 0.000 0.646 208 V HN 0.532 nan 8.190 nan 0.000 0.447 209 P HA -0.047 nan 4.420 nan 0.000 0.237 209 P C 0.270 177.525 177.300 -0.075 0.000 1.178 209 P CA 0.448 63.510 63.100 -0.064 0.000 0.766 209 P CB -0.127 31.522 31.700 -0.083 0.000 0.876 210 E N -0.353 119.798 120.200 -0.083 0.000 2.320 210 E HA -0.172 4.177 4.350 -0.002 0.000 0.234 210 E C -0.359 176.174 176.600 -0.112 0.000 1.183 210 E CA 0.005 56.355 56.400 -0.082 0.000 0.713 210 E CB -2.069 27.602 29.700 -0.048 0.000 1.226 210 E HN 0.454 nan 8.360 nan 0.000 0.382 211 I N 2.105 122.570 120.570 -0.175 0.000 2.291 211 I HA 0.111 4.280 4.170 -0.002 0.000 0.292 211 I C 0.550 176.532 176.117 -0.224 0.000 1.064 211 I CA -0.587 60.596 61.300 -0.195 0.000 1.269 211 I CB 0.463 38.322 38.000 -0.236 0.000 1.418 211 I HN 0.067 nan 8.210 nan 0.000 0.485 212 I N 9.255 129.736 120.570 -0.148 0.000 2.301 212 I HA 0.281 4.450 4.170 -0.002 0.000 0.292 212 I C -1.757 174.294 176.117 -0.109 0.000 1.046 212 I CA -2.398 58.834 61.300 -0.113 0.000 1.282 212 I CB 0.084 38.041 38.000 -0.071 0.000 1.409 212 I HN 0.302 nan 8.210 nan 0.000 0.484 213 P HA 0.268 nan 4.420 nan 0.000 0.276 213 P C 0.587 177.835 177.300 -0.087 0.000 1.252 213 P CA -0.267 62.802 63.100 -0.052 0.000 0.802 213 P CB 1.058 32.801 31.700 0.072 0.000 1.035 214 T N -0.452 114.000 114.554 -0.171 0.000 2.777 214 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 214 T C 0.199 174.537 174.700 -0.604 0.000 1.040 214 T CA 1.745 63.581 62.100 -0.440 0.000 1.141 214 T CB -0.497 67.994 68.868 -0.629 0.000 0.868 214 T HN 0.438 nan 8.240 nan 0.000 0.444 215 Y N -0.143 120.189 120.300 0.053 0.000 2.576 215 Y HA 0.651 5.201 4.550 -0.000 0.000 0.346 215 Y C -0.187 175.780 175.900 0.110 0.000 1.018 215 Y CA -1.656 56.482 58.100 0.064 0.000 1.050 215 Y CB 1.666 40.145 38.460 0.031 0.000 1.280 215 Y HN -0.084 nan 8.280 nan 0.000 0.474 216 E N 3.356 123.717 120.200 0.269 0.000 2.263 216 E HA 0.671 5.020 4.350 -0.002 0.000 0.268 216 E C -1.627 175.016 176.600 0.072 0.000 0.884 216 E CA -0.623 55.891 56.400 0.190 0.000 0.766 216 E CB 1.719 31.542 29.700 0.205 0.000 1.196 216 E HN 0.701 nan 8.360 nan 0.000 0.416 217 I N 0.409 120.971 120.570 -0.013 0.000 3.042 217 I HA 0.536 4.705 4.170 -0.002 0.000 0.310 217 I C 0.229 176.278 176.117 -0.114 0.000 1.117 217 I CA -1.083 60.190 61.300 -0.045 0.000 1.003 217 I CB 2.318 40.295 38.000 -0.037 0.000 1.228 217 I HN 0.476 nan 8.210 nan 0.000 0.443 218 R N 0.908 121.356 120.500 -0.088 0.000 2.195 218 R HA 0.342 4.681 4.340 -0.002 0.000 0.197 218 R C -0.072 176.185 176.300 -0.071 0.000 0.990 218 R CA 0.301 56.341 56.100 -0.100 0.000 1.048 218 R CB 0.437 30.690 30.300 -0.078 0.000 0.997 218 R HN 0.559 nan 8.270 nan 0.000 0.502 219 K N 0.656 121.024 120.400 -0.053 0.000 2.375 219 K HA 0.286 4.605 4.320 -0.002 0.000 0.249 219 K C 0.524 177.094 176.600 -0.051 0.000 0.942 219 K CA -0.437 55.826 56.287 -0.041 0.000 0.806 219 K CB 2.444 34.928 32.500 -0.027 0.000 1.227 219 K HN -0.124 nan 8.250 nan 0.000 0.430 220 L N 1.649 122.844 121.223 -0.047 0.000 2.127 220 L HA -0.245 4.095 4.340 -0.002 0.000 0.211 220 L C 2.246 179.022 176.870 -0.158 0.000 1.089 220 L CA 1.631 56.427 54.840 -0.075 0.000 0.757 220 L CB -0.431 41.595 42.059 -0.056 0.000 0.899 220 L HN 0.756 nan 8.230 nan 0.000 0.434 221 E N 0.249 120.385 120.200 -0.106 0.000 2.333 221 E HA -0.244 4.105 4.350 -0.002 0.000 0.198 221 E C 1.479 178.015 176.600 -0.107 0.000 1.007 221 E CA 0.996 57.343 56.400 -0.088 0.000 0.845 221 E CB -0.290 29.464 29.700 0.090 0.000 0.766 221 E HN 0.562 nan 8.360 nan 0.000 0.507 222 E N 0.853 120.992 120.200 -0.103 0.000 2.401 222 E HA -0.097 4.252 4.350 -0.002 0.000 0.199 222 E C 1.908 178.428 176.600 -0.133 0.000 1.023 222 E CA 0.467 56.815 56.400 -0.087 0.000 0.859 222 E CB -0.103 29.570 29.700 -0.046 0.000 0.780 222 E HN 0.385 nan 8.360 nan 0.000 0.523 223 L N -0.040 121.038 121.223 -0.241 0.000 2.201 223 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 223 L C 1.841 178.561 176.870 -0.249 0.000 1.105 223 L CA 0.795 55.459 54.840 -0.294 0.000 0.775 223 L CB -0.323 41.528 42.059 -0.347 0.000 0.913 223 L HN 0.184 nan 8.230 nan 0.000 0.440 224 Y N -0.481 119.765 120.300 -0.090 0.000 2.128 224 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 224 Y C 2.602 178.531 175.900 0.049 0.000 1.154 224 Y CA 1.720 59.792 58.100 -0.046 0.000 1.149 224 Y CB -0.912 37.484 38.460 -0.107 0.000 0.976 224 Y HN 0.248 nan 8.280 nan 0.000 0.505 225 H N -1.177 117.973 119.070 0.133 0.000 2.357 225 H HA -0.095 4.461 4.556 -0.001 0.000 0.301 225 H C 2.243 177.581 175.328 0.018 0.000 1.082 225 H CA 1.119 57.211 56.048 0.074 0.000 1.342 225 H CB -0.173 29.623 29.762 0.056 0.000 1.389 225 H HN 0.240 nan 8.280 nan 0.000 0.511 226 I N 0.704 121.302 120.570 0.046 0.000 2.286 226 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 226 I C 1.609 177.697 176.117 -0.049 0.000 1.115 226 I CA 1.122 62.336 61.300 -0.144 0.000 1.392 226 I CB 0.031 37.748 38.000 -0.473 0.000 1.065 226 I HN 0.256 nan 8.210 nan 0.000 0.418 227 L N -0.003 121.224 121.223 0.005 0.000 2.558 227 L HA 0.057 4.396 4.340 -0.002 0.000 0.225 227 L C 0.563 177.593 176.870 0.268 0.000 1.128 227 L CA 0.010 54.933 54.840 0.138 0.000 0.868 227 L CB -0.467 41.583 42.059 -0.015 0.000 1.006 227 L HN 0.356 nan 8.230 nan 0.000 0.454 228 N N 1.519 120.346 118.700 0.212 0.000 2.714 228 N HA -0.221 4.518 4.740 -0.002 0.000 0.253 228 N C -0.624 175.020 175.510 0.223 0.000 1.024 228 N CA 0.652 53.822 53.050 0.200 0.000 0.726 228 N CB -1.122 37.452 38.487 0.146 0.000 0.908 228 N HN 0.573 nan 8.380 nan 0.000 0.542 229 I N -2.872 117.863 120.570 0.274 0.000 2.689 229 I HA 0.548 4.717 4.170 -0.002 0.000 0.299 229 I C 0.045 176.281 176.117 0.198 0.000 1.059 229 I CA -1.016 60.432 61.300 0.247 0.000 1.055 229 I CB 1.916 40.124 38.000 0.348 0.000 1.243 229 I HN -0.030 nan 8.210 nan 0.000 0.425 230 E N 3.283 123.536 120.200 0.088 0.000 2.316 230 E HA 0.101 4.450 4.350 -0.002 0.000 0.275 230 E C -0.638 175.841 176.600 -0.202 0.000 1.029 230 E CA -0.530 55.857 56.400 -0.022 0.000 0.871 230 E CB 0.605 30.293 29.700 -0.020 0.000 1.022 230 E HN 0.534 nan 8.360 nan 0.000 0.418 231 N N 2.255 120.668 118.700 -0.478 0.000 2.492 231 N HA 0.038 4.778 4.740 -0.002 0.000 0.262 231 N C -0.826 174.441 175.510 -0.405 0.000 1.202 231 N CA 0.573 53.085 53.050 -0.897 0.000 0.926 231 N CB 1.136 38.991 38.487 -1.054 0.000 1.078 231 N HN 0.481 nan 8.380 nan 0.000 0.454 232 T N 0.000 114.366 114.554 -0.313 0.000 3.816 232 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 232 T CA 0.000 62.015 62.100 -0.141 0.000 1.349 232 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658