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 3ddh_1_B DATA FIRST_RESID 2 DATA SEQUENCE KELIKVIAFD ADDTLWSNEP FFQEVEKQYT DLLKPYGTSK EISAALFQTE DATA SEQUENCE XNNLQILGYG AKAFTISXVE TALQISNGKI AADIIRQIVD LGKSLLKXPI DATA SEQUENCE ELLPGVKETL KTLKETGKYK LVVATKGDLL DQENKLERSG LSPYFDHIEV DATA SEQUENCE XSDKTEKEYL RLLSILQIAP SELLXVGNSF KSDIQPVLSL GGYGVHIPFE DATA SEQUENCE XXXXXXXXET FAHERLKQVK RLDDLLSLLG 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 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 3 E N 0.581 120.770 120.200 -0.018 0.000 2.805 3 E HA -0.226 4.123 4.350 -0.002 0.000 0.266 3 E C 0.629 177.225 176.600 -0.007 0.000 1.092 3 E CA 1.339 57.728 56.400 -0.018 0.000 0.781 3 E CB -1.549 28.140 29.700 -0.019 0.000 1.379 3 E HN 0.641 nan 8.360 nan 0.000 0.433 4 L N -0.226 120.988 121.223 -0.015 0.000 2.453 4 L HA 0.182 4.520 4.340 -0.002 0.000 0.190 4 L C 0.770 177.639 176.870 -0.003 0.000 1.093 4 L CA 0.506 55.335 54.840 -0.018 0.000 0.834 4 L CB 0.200 42.224 42.059 -0.060 0.000 1.090 4 L HN 0.042 nan 8.230 nan 0.000 0.489 5 I N 1.561 122.124 120.570 -0.012 0.000 2.533 5 I HA 0.038 4.207 4.170 -0.002 0.000 0.284 5 I C 0.935 177.163 176.117 0.185 0.000 1.109 5 I CA 0.357 61.687 61.300 0.050 0.000 1.412 5 I CB 0.592 38.584 38.000 -0.013 0.000 1.396 5 I HN 0.283 nan 8.210 nan 0.000 0.543 6 K N 4.742 125.229 120.400 0.145 0.000 2.365 6 K HA 0.263 4.582 4.320 -0.002 0.000 0.195 6 K C -0.019 176.705 176.600 0.206 0.000 1.079 6 K CA 0.469 56.852 56.287 0.160 0.000 0.979 6 K CB 0.616 33.169 32.500 0.089 0.000 0.929 6 K HN 0.364 nan 8.250 nan 0.000 0.523 7 V N 2.529 122.531 119.914 0.146 0.000 2.588 7 V HA 0.445 4.564 4.120 -0.002 0.000 0.304 7 V C -0.484 175.624 176.094 0.023 0.000 1.042 7 V CA -0.823 61.547 62.300 0.115 0.000 0.877 7 V CB 2.212 34.092 31.823 0.095 0.000 0.996 7 V HN -0.019 nan 8.190 nan 0.000 0.425 8 I N 4.041 124.613 120.570 0.003 0.000 2.355 8 I HA 0.708 4.876 4.170 -0.002 0.000 0.288 8 I C 0.380 176.459 176.117 -0.064 0.000 0.999 8 I CA -0.435 60.768 61.300 -0.161 0.000 1.163 8 I CB 1.661 39.487 38.000 -0.290 0.000 1.316 8 I HN 0.679 nan 8.210 nan 0.000 0.454 9 A N 6.798 129.519 122.820 -0.164 0.000 2.305 9 A HA 0.821 5.140 4.320 -0.002 0.000 0.322 9 A C -1.062 176.387 177.584 -0.225 0.000 1.187 9 A CA -0.235 51.777 52.037 -0.042 0.000 0.825 9 A CB 0.410 19.402 19.000 -0.012 0.000 1.164 9 A HN 0.539 nan 8.150 nan 0.000 0.498 10 F N 0.938 120.900 119.950 0.019 0.000 2.467 10 F HA 0.324 4.850 4.527 -0.002 0.000 0.336 10 F C 0.397 176.122 175.800 -0.126 0.000 1.123 10 F CA -0.586 57.400 58.000 -0.024 0.000 0.964 10 F CB 1.775 40.813 39.000 0.065 0.000 1.136 10 F HN 0.748 nan 8.300 nan 0.000 0.447 11 D N 1.742 122.151 120.400 0.016 0.000 2.400 11 D HA 0.353 4.992 4.640 -0.002 0.000 0.238 11 D C 0.540 176.713 176.300 -0.212 0.000 1.157 11 D CA 0.493 54.436 54.000 -0.094 0.000 0.889 11 D CB 1.362 42.107 40.800 -0.092 0.000 1.199 11 D HN 0.573 nan 8.370 nan 0.000 0.436 12 A N 2.809 125.413 122.820 -0.361 0.000 1.941 12 A HA 0.098 4.417 4.320 -0.002 0.000 0.214 12 A C 0.423 177.467 177.584 -0.902 0.000 1.368 12 A CA 0.128 51.717 52.037 -0.748 0.000 0.651 12 A CB -0.230 18.385 19.000 -0.641 0.000 1.064 12 A HN 0.654 nan 8.150 nan 0.000 0.492 13 D N 1.829 121.917 120.400 -0.520 0.000 2.401 13 D HA 0.264 4.903 4.640 -0.002 0.000 0.254 13 D C -0.517 175.546 176.300 -0.394 0.000 1.192 13 D CA 0.657 54.435 54.000 -0.370 0.000 0.885 13 D CB 0.470 41.176 40.800 -0.157 0.000 1.147 13 D HN 0.352 nan 8.370 nan 0.000 0.478 14 D N 1.463 121.589 120.400 -0.457 0.000 3.079 14 D HA -0.158 4.481 4.640 -0.002 0.000 0.214 14 D C 0.824 176.968 176.300 -0.260 0.000 1.145 14 D CA 1.170 54.795 54.000 -0.625 0.000 0.958 14 D CB -1.154 39.081 40.800 -0.942 0.000 1.117 14 D HN 0.403 nan 8.370 nan 0.000 0.416 15 T N -0.796 113.606 114.554 -0.253 0.000 3.182 15 T HA 0.238 4.587 4.350 -0.002 0.000 0.244 15 T C 2.113 176.735 174.700 -0.130 0.000 0.981 15 T CA 0.069 62.097 62.100 -0.120 0.000 1.182 15 T CB 0.307 69.116 68.868 -0.099 0.000 1.043 15 T HN 0.046 nan 8.240 nan 0.000 0.424 16 L N -0.304 120.704 121.223 -0.359 0.000 2.249 16 L HA 0.278 4.617 4.340 -0.002 0.000 0.207 16 L C 0.405 177.258 176.870 -0.029 0.000 1.090 16 L CA 0.387 55.065 54.840 -0.269 0.000 0.802 16 L CB 0.099 41.846 42.059 -0.520 0.000 0.947 16 L HN 0.456 nan 8.230 nan 0.000 0.453 17 W N -3.170 118.138 121.300 0.014 0.000 3.075 17 W HA 0.562 5.220 4.660 -0.002 0.000 0.334 17 W C -0.500 176.012 176.519 -0.013 0.000 1.243 17 W CA -1.465 55.891 57.345 0.019 0.000 1.170 17 W CB 0.514 29.976 29.460 0.002 0.000 1.452 17 W HN -0.415 nan 8.180 nan 0.000 0.572 18 S N 0.899 116.813 115.700 0.357 0.000 2.549 18 S HA 0.183 4.652 4.470 -0.002 0.000 0.279 18 S C 0.020 174.765 174.600 0.242 0.000 1.321 18 S CA 0.701 59.040 58.200 0.232 0.000 1.054 18 S CB 0.475 63.880 63.200 0.341 0.000 0.899 18 S HN 0.637 nan 8.310 nan 0.000 0.497 19 N N 2.243 120.985 118.700 0.070 0.000 2.441 19 N HA 0.094 4.833 4.740 -0.002 0.000 0.257 19 N C 1.217 176.864 175.510 0.228 0.000 1.058 19 N CA 0.166 53.329 53.050 0.188 0.000 0.853 19 N CB -0.197 38.376 38.487 0.143 0.000 1.694 19 N HN 0.552 nan 8.380 nan 0.000 0.542 20 E N 1.143 121.350 120.200 0.011 0.000 2.118 20 E HA -0.017 4.331 4.350 -0.002 0.000 0.195 20 E C -1.147 175.600 176.600 0.245 0.000 0.992 20 E CA 1.614 58.067 56.400 0.088 0.000 0.804 20 E CB -0.806 28.891 29.700 -0.006 0.000 0.741 20 E HN 0.402 nan 8.360 nan 0.000 0.458 21 P HA -0.106 nan 4.420 nan 0.000 0.216 21 P C 1.106 178.549 177.300 0.238 0.000 1.153 21 P CA 1.018 64.276 63.100 0.263 0.000 0.848 21 P CB -0.172 31.701 31.700 0.288 0.000 0.787 22 F N -1.147 118.898 119.950 0.159 0.000 2.102 22 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 22 F C 2.057 177.900 175.800 0.072 0.000 1.105 22 F CA 1.475 59.533 58.000 0.097 0.000 1.239 22 F CB -0.775 38.264 39.000 0.066 0.000 0.991 22 F HN -0.232 nan 8.300 nan 0.000 0.474 23 F N 0.737 120.816 119.950 0.216 0.000 2.126 23 F HA -0.259 4.266 4.527 -0.002 0.000 0.299 23 F C 2.588 178.403 175.800 0.026 0.000 1.096 23 F CA 1.929 59.969 58.000 0.067 0.000 1.255 23 F CB -0.810 38.155 39.000 -0.058 0.000 0.997 23 F HN 0.023 nan 8.300 nan 0.000 0.479 24 Q N -0.608 119.331 119.800 0.231 0.000 2.119 24 Q HA -0.243 4.096 4.340 -0.002 0.000 0.201 24 Q C 2.106 178.161 176.000 0.091 0.000 0.972 24 Q CA 1.600 57.497 55.803 0.158 0.000 0.847 24 Q CB -0.227 28.595 28.738 0.139 0.000 0.903 24 Q HN 0.288 nan 8.270 nan 0.000 0.433 25 E N 0.402 120.608 120.200 0.010 0.000 2.072 25 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 25 E C 1.839 178.395 176.600 -0.074 0.000 0.985 25 E CA 0.935 57.294 56.400 -0.067 0.000 0.801 25 E CB -0.158 29.431 29.700 -0.185 0.000 0.750 25 E HN 0.081 nan 8.360 nan 0.000 0.452 26 V N 0.865 120.711 119.914 -0.114 0.000 2.287 26 V HA -0.261 3.857 4.120 -0.002 0.000 0.248 26 V C 2.456 178.640 176.094 0.150 0.000 1.053 26 V CA 2.292 64.579 62.300 -0.021 0.000 1.027 26 V CB -0.591 31.203 31.823 -0.049 0.000 0.646 26 V HN 0.410 nan 8.190 nan 0.000 0.447 27 E N 0.176 120.512 120.200 0.225 0.000 2.110 27 E HA -0.287 4.062 4.350 -0.002 0.000 0.193 27 E C 2.283 179.034 176.600 0.251 0.000 0.988 27 E CA 1.602 58.190 56.400 0.313 0.000 0.804 27 E CB -0.114 29.795 29.700 0.347 0.000 0.745 27 E HN 0.609 nan 8.360 nan 0.000 0.458 28 K N 0.317 120.809 120.400 0.154 0.000 2.002 28 K HA -0.229 4.089 4.320 -0.002 0.000 0.209 28 K C 2.189 178.845 176.600 0.093 0.000 1.048 28 K CA 1.741 58.092 56.287 0.106 0.000 0.930 28 K CB -0.053 32.484 32.500 0.061 0.000 0.714 28 K HN 0.152 nan 8.250 nan 0.000 0.438 29 Q N -0.653 119.196 119.800 0.081 0.000 2.096 29 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 29 Q C 2.042 178.104 176.000 0.103 0.000 0.982 29 Q CA 1.895 57.737 55.803 0.065 0.000 0.850 29 Q CB -0.307 28.453 28.738 0.038 0.000 0.901 29 Q HN 0.431 nan 8.270 nan 0.000 0.422 30 Y N 1.677 121.994 120.300 0.028 0.000 2.097 30 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 30 Y C 2.639 178.560 175.900 0.035 0.000 1.152 30 Y CA 2.116 60.231 58.100 0.025 0.000 1.136 30 Y CB -0.619 37.855 38.460 0.023 0.000 0.975 30 Y HN 0.221 nan 8.280 nan 0.000 0.498 31 T N -2.650 111.926 114.554 0.036 0.000 2.867 31 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 31 T C 1.553 176.209 174.700 -0.074 0.000 1.057 31 T CA 1.430 63.494 62.100 -0.059 0.000 1.136 31 T CB -0.511 68.397 68.868 0.066 0.000 0.874 31 T HN 0.291 nan 8.240 nan 0.000 0.466 32 D N 1.567 121.947 120.400 -0.033 0.000 2.144 32 D HA 0.008 4.647 4.640 -0.002 0.000 0.199 32 D C 2.006 178.269 176.300 -0.062 0.000 0.984 32 D CA 0.744 54.723 54.000 -0.035 0.000 0.834 32 D CB -0.328 40.465 40.800 -0.012 0.000 0.955 32 D HN 0.411 nan 8.370 nan 0.000 0.465 33 L N -0.192 120.975 121.223 -0.093 0.000 2.291 33 L HA -0.027 4.312 4.340 -0.002 0.000 0.214 33 L C 1.641 178.455 176.870 -0.093 0.000 1.120 33 L CA 0.519 55.304 54.840 -0.092 0.000 0.799 33 L CB -0.032 41.969 42.059 -0.097 0.000 0.925 33 L HN -0.009 nan 8.230 nan 0.000 0.446 34 L N -0.952 120.190 121.223 -0.135 0.000 2.872 34 L HA 0.106 4.445 4.340 -0.002 0.000 0.245 34 L C 1.752 178.626 176.870 0.007 0.000 1.211 34 L CA -0.126 54.715 54.840 0.002 0.000 1.013 34 L CB -0.037 41.954 42.059 -0.114 0.000 1.326 34 L HN 0.104 nan 8.230 nan 0.000 0.525 35 K N 1.104 121.459 120.400 -0.076 0.000 2.089 35 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 35 K C -0.462 176.032 176.600 -0.176 0.000 1.048 35 K CA 1.609 57.839 56.287 -0.096 0.000 0.926 35 K CB -0.811 31.636 32.500 -0.090 0.000 0.714 35 K HN 0.288 nan 8.250 nan 0.000 0.448 36 P HA -0.146 nan 4.420 nan 0.000 0.223 36 P C 0.280 177.248 177.300 -0.554 0.000 1.144 36 P CA 1.288 64.060 63.100 -0.548 0.000 0.783 36 P CB 0.022 31.188 31.700 -0.891 0.000 0.771 37 Y N -1.470 118.808 120.300 -0.036 0.000 2.467 37 Y HA 0.543 5.093 4.550 -0.001 0.000 0.250 37 Y C 1.405 177.293 175.900 -0.019 0.000 1.155 37 Y CA 0.044 58.128 58.100 -0.028 0.000 1.249 37 Y CB 0.383 38.821 38.460 -0.036 0.000 1.146 37 Y HN -0.114 nan 8.280 nan 0.000 0.524 38 G N -0.491 108.351 108.800 0.070 0.000 2.339 38 G HA2 0.258 4.217 3.960 -0.002 0.000 0.302 38 G HA3 0.258 4.217 3.960 -0.002 0.000 0.302 38 G C -0.593 174.324 174.900 0.027 0.000 1.425 38 G CA -0.669 44.463 45.100 0.054 0.000 0.899 38 G HN 0.069 nan 8.290 nan 0.000 0.619 39 T N -1.480 113.090 114.554 0.027 0.000 2.748 39 T HA 0.441 4.790 4.350 -0.002 0.000 0.304 39 T C 1.801 176.522 174.700 0.035 0.000 1.041 39 T CA 1.006 63.120 62.100 0.023 0.000 1.033 39 T CB 1.419 70.301 68.868 0.024 0.000 0.995 39 T HN 1.579 nan 8.240 nan 0.000 0.536 40 S N 0.134 115.854 115.700 0.034 0.000 2.370 40 S HA -0.170 4.299 4.470 -0.002 0.000 0.226 40 S C 1.992 176.632 174.600 0.067 0.000 1.033 40 S CA 1.697 59.927 58.200 0.050 0.000 1.011 40 S CB -0.684 62.544 63.200 0.047 0.000 0.852 40 S HN 0.813 nan 8.310 nan 0.000 0.457 41 K N 0.431 120.864 120.400 0.054 0.000 2.074 41 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 41 K C 2.073 178.713 176.600 0.067 0.000 1.048 41 K CA 1.891 58.211 56.287 0.056 0.000 0.926 41 K CB -0.222 32.302 32.500 0.039 0.000 0.713 41 K HN 0.521 nan 8.250 nan 0.000 0.444 42 E N 0.160 120.397 120.200 0.063 0.000 2.072 42 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 42 E C 2.004 178.658 176.600 0.090 0.000 0.985 42 E CA 0.979 57.421 56.400 0.070 0.000 0.801 42 E CB 0.038 29.774 29.700 0.059 0.000 0.750 42 E HN 0.273 nan 8.360 nan 0.000 0.452 43 I N 0.862 121.488 120.570 0.093 0.000 2.252 43 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 43 I C 2.254 178.477 176.117 0.178 0.000 1.102 43 I CA 1.128 62.497 61.300 0.115 0.000 1.385 43 I CB -1.154 36.888 38.000 0.071 0.000 1.064 43 I HN -0.026 nan 8.210 nan 0.000 0.414 44 S N 1.147 116.951 115.700 0.173 0.000 2.382 44 S HA -0.112 4.357 4.470 -0.002 0.000 0.228 44 S C 2.222 176.941 174.600 0.198 0.000 1.027 44 S CA 1.289 59.609 58.200 0.199 0.000 0.991 44 S CB -0.246 63.050 63.200 0.160 0.000 0.823 44 S HN 0.551 nan 8.310 nan 0.000 0.469 45 A N 1.431 124.345 122.820 0.156 0.000 1.898 45 A HA 0.191 4.510 4.320 -0.002 0.000 0.216 45 A C 2.340 180.042 177.584 0.196 0.000 1.181 45 A CA 1.548 53.688 52.037 0.172 0.000 0.620 45 A CB -0.983 18.087 19.000 0.116 0.000 0.819 45 A HN 0.505 nan 8.150 nan 0.000 0.442 46 A N -0.519 122.392 122.820 0.151 0.000 1.930 46 A HA 0.016 4.335 4.320 -0.002 0.000 0.217 46 A C 2.117 179.777 177.584 0.127 0.000 1.175 46 A CA 1.636 53.745 52.037 0.120 0.000 0.627 46 A CB -0.577 18.477 19.000 0.089 0.000 0.815 46 A HN 0.664 nan 8.150 nan 0.000 0.443 47 L N -1.541 119.785 121.223 0.172 0.000 2.046 47 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 47 L C 2.168 179.129 176.870 0.151 0.000 1.077 47 L CA 2.194 57.117 54.840 0.138 0.000 0.747 47 L CB -0.761 41.393 42.059 0.158 0.000 0.896 47 L HN 0.416 nan 8.230 nan 0.000 0.432 48 F N 0.245 120.245 119.950 0.083 0.000 2.134 48 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 48 F C 2.639 178.468 175.800 0.049 0.000 1.097 48 F CA 2.088 60.136 58.000 0.079 0.000 1.264 48 F CB -0.429 38.622 39.000 0.086 0.000 1.001 48 F HN 0.346 nan 8.300 nan 0.000 0.479 49 Q N -0.360 119.457 119.800 0.028 0.000 2.096 49 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 49 Q C 1.958 177.882 176.000 -0.126 0.000 0.982 49 Q CA 2.601 58.362 55.803 -0.071 0.000 0.850 49 Q CB -0.352 28.405 28.738 0.032 0.000 0.901 49 Q HN 0.421 nan 8.270 nan 0.000 0.422 50 T N 0.998 115.508 114.554 -0.073 0.000 2.708 50 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 50 T C 0.387 175.013 174.700 -0.123 0.000 1.037 50 T CA 1.002 63.054 62.100 -0.081 0.000 1.146 50 T CB -0.199 68.637 68.868 -0.053 0.000 0.865 50 T HN 0.414 nan 8.240 nan 0.000 0.435 54 N N 1.055 119.684 118.700 -0.118 0.000 2.336 54 N HA 0.138 4.877 4.740 -0.002 0.000 0.189 54 N C 1.537 176.970 175.510 -0.129 0.000 1.113 54 N CA -0.018 52.969 53.050 -0.105 0.000 0.858 54 N CB 0.484 38.914 38.487 -0.095 0.000 0.970 54 N HN 0.158 nan 8.380 nan 0.000 0.471 55 L N 1.315 122.441 121.223 -0.163 0.000 2.046 55 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 55 L C 1.962 178.736 176.870 -0.160 0.000 1.077 55 L CA 1.718 56.428 54.840 -0.217 0.000 0.747 55 L CB -0.268 41.651 42.059 -0.234 0.000 0.896 55 L HN 0.105 nan 8.230 nan 0.000 0.432 56 Q N -0.537 119.200 119.800 -0.104 0.000 2.364 56 Q HA -0.085 4.254 4.340 -0.002 0.000 0.207 56 Q C 2.007 177.973 176.000 -0.057 0.000 0.970 56 Q CA 1.855 57.617 55.803 -0.067 0.000 0.888 56 Q CB 0.091 28.800 28.738 -0.048 0.000 0.951 56 Q HN 0.812 nan 8.270 nan 0.000 0.469 57 I N -4.930 115.601 120.570 -0.064 0.000 3.883 57 I HA 0.048 4.217 4.170 -0.002 0.000 0.305 57 I C 1.732 177.820 176.117 -0.048 0.000 1.247 57 I CA 0.171 61.442 61.300 -0.047 0.000 1.350 57 I CB -0.048 37.929 38.000 -0.038 0.000 1.194 57 I HN -0.074 nan 8.210 nan 0.000 0.441 58 L N 1.333 122.515 121.223 -0.069 0.000 2.408 58 L HA 0.426 4.765 4.340 -0.002 0.000 0.215 58 L C 1.632 178.455 176.870 -0.079 0.000 1.081 58 L CA 0.730 55.534 54.840 -0.060 0.000 0.840 58 L CB -0.463 41.559 42.059 -0.061 0.000 1.002 58 L HN 0.583 nan 8.230 nan 0.000 0.468 59 G N -0.081 108.626 108.800 -0.156 0.000 2.547 59 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.271 59 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.271 59 G C -0.561 174.115 174.900 -0.373 0.000 1.209 59 G CA 0.088 45.041 45.100 -0.246 0.000 0.959 59 G HN 0.111 nan 8.290 nan 0.000 0.563 60 Y N 0.843 121.147 120.300 0.006 0.000 2.567 60 Y HA 0.610 5.159 4.550 -0.001 0.000 0.333 60 Y C 1.026 176.945 175.900 0.032 0.000 1.106 60 Y CA 0.588 58.694 58.100 0.009 0.000 1.157 60 Y CB 1.683 40.129 38.460 -0.025 0.000 1.277 60 Y HN 2.105 nan 8.280 nan 0.000 0.490 61 G N -0.453 108.476 108.800 0.215 0.000 2.479 61 G HA2 0.205 4.164 3.960 -0.002 0.000 0.686 61 G HA3 0.205 4.164 3.960 -0.002 0.000 0.686 61 G C 0.242 175.297 174.900 0.258 0.000 1.295 61 G CA -0.295 44.919 45.100 0.190 0.000 0.922 61 G HN 1.011 nan 8.290 nan 0.000 0.582 62 A N -0.135 122.855 122.820 0.282 0.000 1.930 62 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 62 A C 2.244 179.968 177.584 0.233 0.000 1.175 62 A CA 2.305 54.525 52.037 0.306 0.000 0.627 62 A CB -0.388 18.732 19.000 0.200 0.000 0.815 62 A HN 0.709 nan 8.150 nan 0.000 0.443 63 K N -0.298 120.193 120.400 0.151 0.000 2.025 63 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 63 K C 2.377 179.034 176.600 0.095 0.000 1.049 63 K CA 1.064 57.410 56.287 0.099 0.000 0.933 63 K CB -0.350 32.189 32.500 0.065 0.000 0.714 63 K HN 0.423 nan 8.250 nan 0.000 0.438 64 A N 1.366 124.251 122.820 0.109 0.000 1.883 64 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 64 A C 2.023 179.684 177.584 0.128 0.000 1.186 64 A CA 1.427 53.514 52.037 0.083 0.000 0.624 64 A CB -0.797 18.236 19.000 0.055 0.000 0.822 64 A HN 0.328 nan 8.150 nan 0.000 0.444 65 F N 1.527 121.504 119.950 0.044 0.000 2.126 65 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 65 F C 2.550 178.335 175.800 -0.026 0.000 1.096 65 F CA 2.194 60.220 58.000 0.043 0.000 1.255 65 F CB -0.832 38.269 39.000 0.169 0.000 0.997 65 F HN 0.236 nan 8.300 nan 0.000 0.479 66 T N 1.222 115.794 114.554 0.031 0.000 2.684 66 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 66 T C 2.174 176.798 174.700 -0.127 0.000 1.036 66 T CA 2.047 64.091 62.100 -0.093 0.000 1.148 66 T CB -0.558 68.313 68.868 0.005 0.000 0.863 66 T HN 0.260 nan 8.240 nan 0.000 0.436 67 I N 0.832 121.363 120.570 -0.065 0.000 2.226 67 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 67 I C 1.687 177.743 176.117 -0.102 0.000 1.100 67 I CA 0.477 61.739 61.300 -0.064 0.000 1.374 67 I CB -0.389 37.592 38.000 -0.033 0.000 1.057 67 I HN 0.107 nan 8.210 nan 0.000 0.413 71 E N 0.901 121.079 120.200 -0.037 0.000 2.085 71 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 71 E C 1.933 178.519 176.600 -0.022 0.000 0.994 71 E CA 2.081 58.460 56.400 -0.034 0.000 0.801 71 E CB -0.096 29.577 29.700 -0.046 0.000 0.743 71 E HN 0.664 nan 8.360 nan 0.000 0.453 72 T N 0.889 115.443 114.554 -0.001 0.000 2.821 72 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 72 T C 1.975 176.687 174.700 0.020 0.000 1.046 72 T CA 1.102 63.221 62.100 0.031 0.000 1.139 72 T CB -0.180 68.743 68.868 0.093 0.000 0.871 72 T HN 0.240 nan 8.240 nan 0.000 0.454 73 A N 1.413 124.270 122.820 0.062 0.000 1.877 73 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 73 A C 2.297 179.818 177.584 -0.105 0.000 1.186 73 A CA 1.266 53.288 52.037 -0.025 0.000 0.620 73 A CB -0.890 18.135 19.000 0.042 0.000 0.822 73 A HN 0.471 nan 8.150 nan 0.000 0.443 74 L N -1.225 119.960 121.223 -0.062 0.000 2.046 74 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 74 L C 2.882 179.691 176.870 -0.102 0.000 1.077 74 L CA 1.748 56.543 54.840 -0.075 0.000 0.747 74 L CB -0.477 41.555 42.059 -0.045 0.000 0.896 74 L HN 0.469 nan 8.230 nan 0.000 0.432 75 Q N 0.555 120.302 119.800 -0.089 0.000 2.016 75 Q HA -0.190 4.149 4.340 -0.002 0.000 0.200 75 Q C 2.110 178.028 176.000 -0.136 0.000 0.978 75 Q CA 1.757 57.507 55.803 -0.088 0.000 0.833 75 Q CB -0.281 28.423 28.738 -0.056 0.000 0.895 75 Q HN 0.475 nan 8.270 nan 0.000 0.427 76 I N 0.037 120.493 120.570 -0.190 0.000 2.676 76 I HA -0.161 4.008 4.170 -0.002 0.000 0.259 76 I C 1.243 177.032 176.117 -0.547 0.000 1.194 76 I CA 1.227 62.364 61.300 -0.272 0.000 1.473 76 I CB -0.025 37.846 38.000 -0.214 0.000 1.096 76 I HN 0.329 nan 8.210 nan 0.000 0.443 77 S N -0.165 115.170 115.700 -0.609 0.000 2.575 77 S HA 0.052 4.521 4.470 -0.002 0.000 0.215 77 S C 0.735 175.205 174.600 -0.216 0.000 0.966 77 S CA -0.216 57.605 58.200 -0.633 0.000 0.911 77 S CB -0.247 62.660 63.200 -0.487 0.000 0.780 77 S HN 0.538 nan 8.310 nan 0.000 0.514 78 N N 1.674 120.279 118.700 -0.158 0.000 2.716 78 N HA -0.177 4.561 4.740 -0.002 0.000 0.250 78 N C 0.806 176.281 175.510 -0.057 0.000 1.033 78 N CA 1.089 54.093 53.050 -0.076 0.000 0.727 78 N CB -1.906 36.559 38.487 -0.037 0.000 0.950 78 N HN 1.092 nan 8.380 nan 0.000 0.541 79 G N -1.096 107.661 108.800 -0.072 0.000 2.179 79 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.257 79 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.257 79 G C 0.884 175.767 174.900 -0.028 0.000 1.010 79 G CA 0.933 46.005 45.100 -0.046 0.000 0.736 79 G HN 0.419 nan 8.290 nan 0.000 0.513 80 K N -0.568 119.816 120.400 -0.026 0.000 2.373 80 K HA 0.328 4.647 4.320 -0.002 0.000 0.200 80 K C 1.344 177.958 176.600 0.024 0.000 1.054 80 K CA -0.501 55.790 56.287 0.006 0.000 1.065 80 K CB 0.515 33.032 32.500 0.027 0.000 0.886 80 K HN 0.624 nan 8.250 nan 0.000 0.546 81 I N 2.138 122.712 120.570 0.007 0.000 2.932 81 I HA -0.111 4.058 4.170 -0.002 0.000 0.295 81 I C 0.067 176.202 176.117 0.030 0.000 1.227 81 I CA -0.097 61.225 61.300 0.037 0.000 1.429 81 I CB 0.594 38.595 38.000 0.002 0.000 1.339 81 I HN 0.129 nan 8.210 nan 0.000 0.589 82 A N 5.828 128.673 122.820 0.040 0.000 2.462 82 A HA 0.379 4.698 4.320 -0.002 0.000 0.243 82 A C 1.199 178.794 177.584 0.019 0.000 1.076 82 A CA 0.356 52.409 52.037 0.026 0.000 0.773 82 A CB 0.638 19.653 19.000 0.025 0.000 1.010 82 A HN 1.053 nan 8.150 nan 0.000 0.493 83 A N 1.658 124.486 122.820 0.014 0.000 1.940 83 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 83 A C 1.656 179.248 177.584 0.013 0.000 1.176 83 A CA 2.299 54.343 52.037 0.011 0.000 0.631 83 A CB -0.743 18.262 19.000 0.008 0.000 0.814 83 A HN 0.956 nan 8.150 nan 0.000 0.446 84 D N -0.640 119.769 120.400 0.014 0.000 2.218 84 D HA -0.137 4.502 4.640 -0.002 0.000 0.204 84 D C 1.639 177.950 176.300 0.018 0.000 0.976 84 D CA 1.069 55.077 54.000 0.014 0.000 0.853 84 D CB -0.051 40.756 40.800 0.011 0.000 0.939 84 D HN 0.307 nan 8.370 nan 0.000 0.481 85 I N 0.879 121.461 120.570 0.021 0.000 2.315 85 I HA -0.191 3.977 4.170 -0.002 0.000 0.248 85 I C 2.040 178.177 176.117 0.033 0.000 1.117 85 I CA 0.633 61.948 61.300 0.025 0.000 1.404 85 I CB -0.896 37.120 38.000 0.027 0.000 1.071 85 I HN 0.210 nan 8.210 nan 0.000 0.419 86 I N 0.578 121.165 120.570 0.029 0.000 2.226 86 I HA -0.259 3.909 4.170 -0.002 0.000 0.245 86 I C 2.664 178.798 176.117 0.028 0.000 1.100 86 I CA 1.205 62.523 61.300 0.030 0.000 1.374 86 I CB -1.225 36.785 38.000 0.018 0.000 1.057 86 I HN 0.339 nan 8.210 nan 0.000 0.413 87 R N 1.203 121.716 120.500 0.023 0.000 2.081 87 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 87 R C 2.173 178.488 176.300 0.026 0.000 1.131 87 R CA 1.484 57.596 56.100 0.020 0.000 0.960 87 R CB -0.126 30.183 30.300 0.015 0.000 0.856 87 R HN 0.453 nan 8.270 nan 0.000 0.436 88 Q N 0.179 119.997 119.800 0.031 0.000 2.124 88 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 88 Q C 2.238 178.271 176.000 0.055 0.000 0.977 88 Q CA 1.721 57.546 55.803 0.037 0.000 0.850 88 Q CB -0.096 28.663 28.738 0.034 0.000 0.901 88 Q HN 0.442 nan 8.270 nan 0.000 0.429 89 I N -0.149 120.463 120.570 0.070 0.000 2.252 89 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 89 I C 2.169 178.310 176.117 0.042 0.000 1.102 89 I CA 0.759 62.118 61.300 0.098 0.000 1.385 89 I CB -0.153 37.929 38.000 0.137 0.000 1.064 89 I HN 0.030 nan 8.210 nan 0.000 0.414 90 V N 0.650 120.581 119.914 0.028 0.000 2.343 90 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 90 V C 2.025 178.133 176.094 0.022 0.000 1.051 90 V CA 1.894 64.203 62.300 0.016 0.000 1.036 90 V CB -0.635 31.196 31.823 0.013 0.000 0.654 90 V HN 0.391 nan 8.190 nan 0.000 0.451 91 D N 0.039 120.456 120.400 0.028 0.000 2.144 91 D HA -0.127 4.511 4.640 -0.002 0.000 0.199 91 D C 2.147 178.470 176.300 0.038 0.000 0.984 91 D CA 1.139 55.157 54.000 0.030 0.000 0.834 91 D CB -0.222 40.595 40.800 0.028 0.000 0.955 91 D HN 0.331 nan 8.370 nan 0.000 0.465 92 L N 0.389 121.638 121.223 0.044 0.000 2.046 92 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 92 L C 2.564 179.465 176.870 0.052 0.000 1.077 92 L CA 1.445 56.314 54.840 0.050 0.000 0.747 92 L CB -0.737 41.362 42.059 0.066 0.000 0.896 92 L HN 0.101 nan 8.230 nan 0.000 0.432 93 G N -0.170 108.656 108.800 0.042 0.000 2.418 93 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.217 93 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.217 93 G C 1.684 176.610 174.900 0.044 0.000 1.158 93 G CA 0.520 45.654 45.100 0.057 0.000 0.771 93 G HN 0.286 nan 8.290 nan 0.000 0.545 94 K N 0.892 121.313 120.400 0.035 0.000 2.148 94 K HA -0.075 4.244 4.320 -0.002 0.000 0.204 94 K C 2.984 179.599 176.600 0.026 0.000 1.050 94 K CA 1.253 57.555 56.287 0.025 0.000 0.942 94 K CB -0.121 32.391 32.500 0.020 0.000 0.724 94 K HN 0.473 nan 8.250 nan 0.000 0.446 95 S N 1.588 117.324 115.700 0.059 0.000 2.383 95 S HA -0.161 4.307 4.470 -0.002 0.000 0.229 95 S C 2.019 176.680 174.600 0.101 0.000 1.030 95 S CA 1.013 59.284 58.200 0.119 0.000 1.002 95 S CB -0.654 62.664 63.200 0.197 0.000 0.829 95 S HN 0.219 nan 8.310 nan 0.000 0.467 96 L N 0.597 121.852 121.223 0.053 0.000 2.079 96 L HA -0.024 4.315 4.340 -0.002 0.000 0.210 96 L C 2.429 179.209 176.870 -0.151 0.000 1.081 96 L CA 1.180 55.945 54.840 -0.124 0.000 0.752 96 L CB -0.656 41.216 42.059 -0.310 0.000 0.896 96 L HN 0.333 nan 8.230 nan 0.000 0.433 97 L N -0.997 120.182 121.223 -0.073 0.000 2.551 97 L HA -0.047 4.292 4.340 -0.002 0.000 0.228 97 L C 0.972 177.779 176.870 -0.105 0.000 1.153 97 L CA 0.776 55.577 54.840 -0.065 0.000 0.851 97 L CB -0.296 41.750 42.059 -0.022 0.000 0.959 97 L HN 0.208 nan 8.230 nan 0.000 0.451 101 I N 1.421 121.841 120.570 -0.249 0.000 2.304 101 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 101 I C 0.387 176.448 176.117 -0.094 0.000 1.018 101 I CA -0.240 60.883 61.300 -0.295 0.000 1.260 101 I CB 0.714 38.423 38.000 -0.485 0.000 1.390 101 I HN 0.360 nan 8.210 nan 0.000 0.475 102 E N 6.815 127.026 120.200 0.018 0.000 2.102 102 E HA 0.411 4.760 4.350 -0.002 0.000 0.263 102 E C -0.634 176.080 176.600 0.190 0.000 0.894 102 E CA -0.584 55.874 56.400 0.097 0.000 0.746 102 E CB 1.698 31.464 29.700 0.111 0.000 1.129 102 E HN 0.438 nan 8.360 nan 0.000 0.416 103 L N 3.556 124.887 121.223 0.179 0.000 2.483 103 L HA 0.129 4.468 4.340 -0.002 0.000 0.276 103 L C 0.379 177.357 176.870 0.179 0.000 1.213 103 L CA -0.044 54.928 54.840 0.220 0.000 0.843 103 L CB 0.113 42.276 42.059 0.174 0.000 1.107 103 L HN 0.379 nan 8.230 nan 0.000 0.487 104 L N 2.687 124.014 121.223 0.175 0.000 2.456 104 L HA 0.327 4.666 4.340 -0.002 0.000 0.257 104 L C -1.996 174.932 176.870 0.096 0.000 1.162 104 L CA -1.923 53.005 54.840 0.146 0.000 0.808 104 L CB 0.233 42.389 42.059 0.161 0.000 1.136 104 L HN 0.353 nan 8.230 nan 0.000 0.466 105 P HA 0.030 nan 4.420 nan 0.000 0.264 105 P C 0.636 177.958 177.300 0.036 0.000 1.193 105 P CA 0.813 63.940 63.100 0.046 0.000 0.763 105 P CB 0.584 32.303 31.700 0.032 0.000 0.810 106 G N 1.543 110.357 108.800 0.023 0.000 2.212 106 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.266 106 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.266 106 G C 1.044 175.940 174.900 -0.007 0.000 0.978 106 G CA 0.343 45.447 45.100 0.007 0.000 0.632 106 G HN 0.404 nan 8.290 nan 0.000 0.537 107 V N 1.157 121.076 119.914 0.008 0.000 2.261 107 V HA -0.151 3.968 4.120 -0.002 0.000 0.246 107 V C 2.742 178.794 176.094 -0.070 0.000 1.047 107 V CA 2.915 65.204 62.300 -0.018 0.000 1.015 107 V CB -0.431 31.410 31.823 0.030 0.000 0.642 107 V HN 0.562 nan 8.190 nan 0.000 0.446 108 K N 0.346 120.731 120.400 -0.024 0.000 2.032 108 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 108 K C 2.267 178.766 176.600 -0.169 0.000 1.048 108 K CA 2.138 58.396 56.287 -0.048 0.000 0.927 108 K CB -0.220 32.305 32.500 0.041 0.000 0.712 108 K HN 0.757 nan 8.250 nan 0.000 0.441 109 E N -0.412 119.724 120.200 -0.107 0.000 2.106 109 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 109 E C 1.550 178.053 176.600 -0.163 0.000 0.984 109 E CA 1.580 57.909 56.400 -0.118 0.000 0.806 109 E CB -0.289 29.376 29.700 -0.058 0.000 0.750 109 E HN 0.172 nan 8.360 nan 0.000 0.458 110 T N 1.973 116.438 114.554 -0.148 0.000 2.674 110 T HA -0.084 4.265 4.350 -0.002 0.000 0.265 110 T C 1.995 176.546 174.700 -0.248 0.000 1.039 110 T CA 1.464 63.480 62.100 -0.139 0.000 1.150 110 T CB -0.252 68.573 68.868 -0.072 0.000 0.864 110 T HN 0.121 nan 8.240 nan 0.000 0.427 111 L N 0.722 121.700 121.223 -0.409 0.000 2.046 111 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 111 L C 2.698 179.090 176.870 -0.796 0.000 1.077 111 L CA 1.361 55.827 54.840 -0.624 0.000 0.747 111 L CB -0.491 41.121 42.059 -0.744 0.000 0.896 111 L HN 0.229 nan 8.230 nan 0.000 0.432 112 K N -0.163 119.636 120.400 -1.001 0.000 2.032 112 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 112 K C 2.010 178.429 176.600 -0.300 0.000 1.048 112 K CA 2.056 57.887 56.287 -0.760 0.000 0.927 112 K CB -0.095 32.124 32.500 -0.469 0.000 0.712 112 K HN 0.201 nan 8.250 nan 0.000 0.441 113 T N 1.761 116.182 114.554 -0.222 0.000 2.746 113 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 113 T C 1.804 176.467 174.700 -0.062 0.000 1.039 113 T CA 1.313 63.350 62.100 -0.104 0.000 1.142 113 T CB -0.124 68.700 68.868 -0.074 0.000 0.866 113 T HN 0.155 nan 8.240 nan 0.000 0.444 114 L N 0.584 121.761 121.223 -0.077 0.000 2.046 114 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 114 L C 2.677 179.560 176.870 0.022 0.000 1.077 114 L CA 1.171 56.020 54.840 0.016 0.000 0.747 114 L CB -0.456 41.611 42.059 0.014 0.000 0.896 114 L HN 0.164 nan 8.230 nan 0.000 0.432 115 K N 0.989 121.358 120.400 -0.052 0.000 2.032 115 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 115 K C 1.830 178.447 176.600 0.027 0.000 1.048 115 K CA 1.739 58.033 56.287 0.012 0.000 0.927 115 K CB -0.195 32.350 32.500 0.076 0.000 0.712 115 K HN 0.300 nan 8.250 nan 0.000 0.441 116 E N -0.565 119.639 120.200 0.007 0.000 2.268 116 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 116 E C 1.719 178.323 176.600 0.007 0.000 0.995 116 E CA 1.464 57.871 56.400 0.012 0.000 0.836 116 E CB -0.186 29.515 29.700 0.002 0.000 0.763 116 E HN 0.677 nan 8.360 nan 0.000 0.491 117 T N -2.247 112.313 114.554 0.010 0.000 2.867 117 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 117 T C 1.815 176.500 174.700 -0.025 0.000 1.057 117 T CA 0.922 63.021 62.100 -0.002 0.000 1.136 117 T CB -0.392 68.485 68.868 0.016 0.000 0.874 117 T HN 0.293 nan 8.240 nan 0.000 0.466 118 G N 1.281 110.077 108.800 -0.007 0.000 2.168 118 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.257 118 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.257 118 G C 0.677 175.533 174.900 -0.073 0.000 0.997 118 G CA 0.939 46.028 45.100 -0.018 0.000 0.708 118 G HN 0.716 nan 8.290 nan 0.000 0.520 119 K N -1.259 119.048 120.400 -0.154 0.000 2.211 119 K HA 0.316 4.635 4.320 -0.002 0.000 0.201 119 K C 0.296 176.605 176.600 -0.484 0.000 1.052 119 K CA 0.495 56.541 56.287 -0.401 0.000 0.973 119 K CB 0.119 32.222 32.500 -0.662 0.000 0.766 119 K HN 0.407 nan 8.250 nan 0.000 0.466 120 Y N 0.775 121.084 120.300 0.015 0.000 2.468 120 Y HA 0.335 4.883 4.550 -0.002 0.000 0.342 120 Y C -0.419 175.510 175.900 0.048 0.000 1.021 120 Y CA -1.309 56.807 58.100 0.027 0.000 1.079 120 Y CB 1.411 39.888 38.460 0.028 0.000 1.226 120 Y HN -0.258 nan 8.280 nan 0.000 0.460 121 K N 3.214 123.751 120.400 0.228 0.000 2.276 121 K HA 0.525 4.844 4.320 -0.002 0.000 0.283 121 K C -1.526 175.205 176.600 0.219 0.000 1.044 121 K CA -0.207 56.194 56.287 0.189 0.000 0.944 121 K CB 0.347 32.945 32.500 0.163 0.000 1.012 121 K HN 0.703 nan 8.250 nan 0.000 0.472 122 L N 5.652 127.010 121.223 0.226 0.000 2.325 122 L HA 0.490 4.829 4.340 -0.002 0.000 0.281 122 L C -0.523 176.605 176.870 0.430 0.000 1.004 122 L CA -1.122 53.899 54.840 0.302 0.000 0.823 122 L CB 1.547 43.685 42.059 0.132 0.000 1.236 122 L HN 0.464 nan 8.230 nan 0.000 0.415 123 V N 1.111 121.292 119.914 0.445 0.000 3.040 123 V HA 0.648 4.767 4.120 -0.002 0.000 0.312 123 V C -0.420 175.761 176.094 0.145 0.000 1.115 123 V CA -0.798 61.637 62.300 0.225 0.000 0.998 123 V CB 2.280 34.062 31.823 -0.069 0.000 1.042 123 V HN 0.345 nan 8.190 nan 0.000 0.433 124 V N 2.376 122.141 119.914 -0.249 0.000 2.465 124 V HA 0.771 4.890 4.120 -0.002 0.000 0.279 124 V C 0.652 176.633 176.094 -0.188 0.000 1.045 124 V CA 0.359 62.466 62.300 -0.323 0.000 0.938 124 V CB 1.183 32.694 31.823 -0.521 0.000 0.986 124 V HN 1.368 nan 8.190 nan 0.000 0.467 125 A N 3.785 126.535 122.820 -0.116 0.000 2.323 125 A HA 0.743 5.061 4.320 -0.002 0.000 0.305 125 A C -0.174 177.335 177.584 -0.124 0.000 1.275 125 A CA -0.390 51.586 52.037 -0.102 0.000 0.804 125 A CB 1.227 20.213 19.000 -0.023 0.000 1.152 125 A HN 0.747 nan 8.150 nan 0.000 0.487 126 T N 1.691 116.161 114.554 -0.141 0.000 2.916 126 T HA 0.467 4.816 4.350 -0.002 0.000 0.305 126 T C -0.371 174.246 174.700 -0.137 0.000 1.119 126 T CA -0.557 61.459 62.100 -0.139 0.000 1.008 126 T CB 0.869 69.667 68.868 -0.116 0.000 1.129 126 T HN 0.642 nan 8.240 nan 0.000 0.480 127 K N 1.339 121.643 120.400 -0.160 0.000 2.117 127 K HA 0.716 5.035 4.320 -0.002 0.000 0.240 127 K C 0.617 177.185 176.600 -0.053 0.000 1.031 127 K CA 0.066 56.268 56.287 -0.141 0.000 0.909 127 K CB 0.708 33.041 32.500 -0.279 0.000 1.097 127 K HN 1.042 nan 8.250 nan 0.000 0.492 128 G N 0.456 109.266 108.800 0.017 0.000 2.373 128 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.634 128 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.634 128 G C -1.649 173.289 174.900 0.063 0.000 1.267 128 G CA -0.962 44.177 45.100 0.064 0.000 1.008 128 G HN 0.549 nan 8.290 nan 0.000 0.497 129 D N 0.678 121.122 120.400 0.074 0.000 2.383 129 D HA 0.262 4.901 4.640 -0.002 0.000 0.252 129 D C 1.650 177.975 176.300 0.042 0.000 1.166 129 D CA -0.222 53.813 54.000 0.059 0.000 0.879 129 D CB 1.743 42.581 40.800 0.064 0.000 1.164 129 D HN 0.484 nan 8.370 nan 0.000 0.462 130 L N 4.568 125.809 121.223 0.031 0.000 2.012 130 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 130 L C 1.889 178.772 176.870 0.023 0.000 1.073 130 L CA 1.670 56.524 54.840 0.024 0.000 0.748 130 L CB -0.664 41.408 42.059 0.021 0.000 0.891 130 L HN 0.440 nan 8.230 nan 0.000 0.431 131 L N -0.122 121.112 121.223 0.020 0.000 2.046 131 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 131 L C 2.187 179.062 176.870 0.008 0.000 1.077 131 L CA 2.269 57.116 54.840 0.012 0.000 0.747 131 L CB -1.064 41.000 42.059 0.009 0.000 0.896 131 L HN 0.522 nan 8.230 nan 0.000 0.432 132 D N -1.319 119.091 120.400 0.017 0.000 2.092 132 D HA -0.218 4.421 4.640 -0.002 0.000 0.193 132 D C 2.052 178.362 176.300 0.017 0.000 0.994 132 D CA 1.294 55.302 54.000 0.014 0.000 0.828 132 D CB -0.012 40.814 40.800 0.043 0.000 0.963 132 D HN 0.366 nan 8.370 nan 0.000 0.450 133 Q N 0.319 120.146 119.800 0.045 0.000 2.084 133 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 133 Q C 2.265 178.295 176.000 0.051 0.000 0.978 133 Q CA 1.100 56.947 55.803 0.074 0.000 0.844 133 Q CB -0.355 28.419 28.738 0.061 0.000 0.898 133 Q HN 0.588 nan 8.270 nan 0.000 0.426 134 E N 0.454 120.668 120.200 0.024 0.000 2.085 134 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 134 E C 1.827 178.421 176.600 -0.011 0.000 0.994 134 E CA 0.964 57.372 56.400 0.012 0.000 0.801 134 E CB -0.019 29.688 29.700 0.012 0.000 0.743 134 E HN 0.320 nan 8.360 nan 0.000 0.453 135 N N 0.791 119.472 118.700 -0.032 0.000 2.142 135 N HA -0.106 4.633 4.740 -0.002 0.000 0.186 135 N C 1.539 176.969 175.510 -0.134 0.000 1.023 135 N CA 0.936 53.945 53.050 -0.068 0.000 0.852 135 N CB -0.093 38.353 38.487 -0.069 0.000 0.998 135 N HN 0.103 nan 8.380 nan 0.000 0.424 136 K N 0.444 120.742 120.400 -0.171 0.000 2.063 136 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 136 K C 1.898 178.225 176.600 -0.455 0.000 1.048 136 K CA 0.804 56.850 56.287 -0.401 0.000 0.928 136 K CB -0.283 31.977 32.500 -0.400 0.000 0.713 136 K HN 0.031 nan 8.250 nan 0.000 0.442 137 L N 1.720 122.871 121.223 -0.121 0.000 2.017 137 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 137 L C 2.270 179.131 176.870 -0.015 0.000 1.073 137 L CA 1.884 56.751 54.840 0.044 0.000 0.745 137 L CB -0.483 41.638 42.059 0.105 0.000 0.894 137 L HN 0.117 nan 8.230 nan 0.000 0.432 138 E N 0.331 120.505 120.200 -0.045 0.000 2.058 138 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 138 E C 2.275 178.833 176.600 -0.070 0.000 0.997 138 E CA 1.886 58.262 56.400 -0.041 0.000 0.801 138 E CB -0.237 29.438 29.700 -0.040 0.000 0.746 138 E HN 0.628 nan 8.360 nan 0.000 0.450 139 R N 0.180 120.604 120.500 -0.127 0.000 2.276 139 R HA 0.066 4.405 4.340 -0.002 0.000 0.203 139 R C 2.094 178.305 176.300 -0.148 0.000 1.017 139 R CA 1.086 57.104 56.100 -0.137 0.000 1.010 139 R CB -0.437 29.768 30.300 -0.157 0.000 0.900 139 R HN 0.191 nan 8.270 nan 0.000 0.469 140 S N 0.240 115.835 115.700 -0.174 0.000 2.447 140 S HA 0.029 4.498 4.470 -0.002 0.000 0.233 140 S C 1.720 176.339 174.600 0.032 0.000 1.006 140 S CA 0.708 58.859 58.200 -0.081 0.000 0.957 140 S CB -0.280 62.931 63.200 0.018 0.000 0.773 140 S HN 0.665 nan 8.310 nan 0.000 0.507 141 G N 0.923 109.734 108.800 0.017 0.000 2.179 141 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 141 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 141 G C 0.563 175.485 174.900 0.038 0.000 0.977 141 G CA 0.448 45.560 45.100 0.020 0.000 0.641 141 G HN 0.564 nan 8.290 nan 0.000 0.533 142 L N 1.754 123.065 121.223 0.147 0.000 2.558 142 L HA 0.097 4.436 4.340 -0.002 0.000 0.225 142 L C 2.830 179.816 176.870 0.192 0.000 1.128 142 L CA 1.091 56.085 54.840 0.256 0.000 0.868 142 L CB -0.207 42.143 42.059 0.486 0.000 1.006 142 L HN 0.415 nan 8.230 nan 0.000 0.454 143 S N 0.278 116.045 115.700 0.111 0.000 2.402 143 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 143 S C -0.540 174.069 174.600 0.016 0.000 1.030 143 S CA 0.878 59.150 58.200 0.119 0.000 1.003 143 S CB -1.745 61.490 63.200 0.060 0.000 0.813 143 S HN 0.311 nan 8.310 nan 0.000 0.477 144 P HA -0.022 nan 4.420 nan 0.000 0.222 144 P C 0.544 177.707 177.300 -0.229 0.000 1.147 144 P CA 0.886 63.823 63.100 -0.272 0.000 0.790 144 P CB -0.216 31.203 31.700 -0.467 0.000 0.780 145 Y N -2.417 117.848 120.300 -0.058 0.000 2.517 145 Y HA 0.182 4.731 4.550 -0.002 0.000 0.281 145 Y C 0.888 176.601 175.900 -0.312 0.000 1.125 145 Y CA -0.305 57.654 58.100 -0.234 0.000 1.283 145 Y CB -0.793 37.414 38.460 -0.421 0.000 1.042 145 Y HN -0.155 nan 8.280 nan 0.000 0.547 146 F N 0.592 120.615 119.950 0.120 0.000 2.436 146 F HA 0.207 4.734 4.527 -0.001 0.000 0.340 146 F C 1.429 177.287 175.800 0.096 0.000 1.113 146 F CA -1.431 56.625 58.000 0.094 0.000 1.022 146 F CB 0.917 39.953 39.000 0.062 0.000 1.128 146 F HN -0.109 nan 8.300 nan 0.000 0.466 147 D N 1.591 122.182 120.400 0.318 0.000 2.084 147 D HA -0.149 4.489 4.640 -0.002 0.000 0.196 147 D C 0.328 176.839 176.300 0.352 0.000 0.985 147 D CA 1.778 55.946 54.000 0.280 0.000 0.826 147 D CB 0.233 41.205 40.800 0.287 0.000 0.978 147 D HN 0.677 nan 8.370 nan 0.000 0.456 148 H N -2.447 116.725 119.070 0.169 0.000 2.863 148 H HA 0.326 4.881 4.556 -0.002 0.000 0.274 148 H C -1.074 174.284 175.328 0.051 0.000 1.457 148 H CA -0.859 55.249 56.048 0.100 0.000 1.151 148 H CB 0.168 29.969 29.762 0.065 0.000 1.844 148 H HN -0.133 nan 8.280 nan 0.000 0.562 149 I N 1.237 121.736 120.570 -0.119 0.000 2.354 149 I HA 0.177 4.346 4.170 -0.002 0.000 0.292 149 I C -0.191 175.868 176.117 -0.097 0.000 0.989 149 I CA -0.519 60.675 61.300 -0.178 0.000 1.188 149 I CB 1.653 39.615 38.000 -0.063 0.000 1.342 149 I HN 0.480 nan 8.210 nan 0.000 0.457 150 E N 6.555 126.652 120.200 -0.171 0.000 2.073 150 E HA 0.406 4.755 4.350 -0.002 0.000 0.269 150 E C -1.079 175.484 176.600 -0.062 0.000 0.917 150 E CA -0.436 55.936 56.400 -0.047 0.000 0.757 150 E CB 1.075 30.741 29.700 -0.058 0.000 1.111 150 E HN 0.354 nan 8.360 nan 0.000 0.410 154 D N 0.462 120.831 120.400 -0.052 0.000 2.692 154 D HA 0.402 5.041 4.640 -0.002 0.000 0.290 154 D C -1.799 174.370 176.300 -0.219 0.000 1.281 154 D CA -0.411 53.529 54.000 -0.099 0.000 0.804 154 D CB 1.613 42.430 40.800 0.028 0.000 1.331 154 D HN 0.086 nan 8.370 nan 0.000 0.432 155 K N 1.170 121.441 120.400 -0.214 0.000 2.961 155 K HA 0.338 4.657 4.320 -0.002 0.000 0.187 155 K C -0.446 176.162 176.600 0.013 0.000 1.110 155 K CA -0.387 55.768 56.287 -0.220 0.000 0.968 155 K CB 0.962 33.373 32.500 -0.148 0.000 1.287 155 K HN 0.452 nan 8.250 nan 0.000 0.578 156 T N -3.537 111.022 114.554 0.008 0.000 2.938 156 T HA 0.269 4.617 4.350 -0.002 0.000 0.285 156 T C 1.202 176.000 174.700 0.162 0.000 1.028 156 T CA -0.820 61.330 62.100 0.082 0.000 1.005 156 T CB 1.546 70.436 68.868 0.037 0.000 1.157 156 T HN 0.180 nan 8.240 nan 0.000 0.550 157 E N 0.184 120.457 120.200 0.122 0.000 2.097 157 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 157 E C 2.027 178.684 176.600 0.095 0.000 1.000 157 E CA 1.263 57.734 56.400 0.118 0.000 0.804 157 E CB -0.142 29.583 29.700 0.043 0.000 0.740 157 E HN 0.689 nan 8.360 nan 0.000 0.454 158 K N 1.020 121.449 120.400 0.050 0.000 2.034 158 K HA -0.274 4.045 4.320 -0.002 0.000 0.214 158 K C 1.904 178.508 176.600 0.007 0.000 1.051 158 K CA 1.952 58.254 56.287 0.025 0.000 0.931 158 K CB 0.051 32.559 32.500 0.012 0.000 0.715 158 K HN -0.038 nan 8.250 nan 0.000 0.446 159 E N -0.593 119.586 120.200 -0.035 0.000 2.152 159 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 159 E C 1.774 178.284 176.600 -0.148 0.000 0.983 159 E CA 1.193 57.522 56.400 -0.119 0.000 0.818 159 E CB -0.194 29.377 29.700 -0.215 0.000 0.758 159 E HN 0.394 nan 8.360 nan 0.000 0.467 160 Y N 0.303 120.580 120.300 -0.038 0.000 2.242 160 Y HA -0.092 4.457 4.550 -0.001 0.000 0.291 160 Y C 1.966 177.851 175.900 -0.025 0.000 1.137 160 Y CA 0.852 58.928 58.100 -0.041 0.000 1.181 160 Y CB -0.270 38.154 38.460 -0.061 0.000 0.989 160 Y HN 0.009 nan 8.280 nan 0.000 0.527 161 L N -0.425 120.869 121.223 0.118 0.000 2.083 161 L HA -0.252 4.087 4.340 -0.002 0.000 0.209 161 L C 2.675 179.572 176.870 0.044 0.000 1.083 161 L CA 1.477 56.357 54.840 0.066 0.000 0.752 161 L CB -0.407 41.679 42.059 0.045 0.000 0.899 161 L HN 0.152 nan 8.230 nan 0.000 0.433 162 R N 0.207 120.721 120.500 0.024 0.000 2.075 162 R HA -0.210 4.129 4.340 -0.002 0.000 0.232 162 R C 2.346 178.657 176.300 0.019 0.000 1.126 162 R CA 1.451 57.557 56.100 0.011 0.000 0.963 162 R CB -0.284 30.010 30.300 -0.010 0.000 0.858 162 R HN 0.192 nan 8.270 nan 0.000 0.435 163 L N 1.293 122.525 121.223 0.014 0.000 2.012 163 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 163 L C 2.034 178.943 176.870 0.065 0.000 1.073 163 L CA 1.741 56.602 54.840 0.036 0.000 0.748 163 L CB -0.517 41.558 42.059 0.026 0.000 0.891 163 L HN 0.262 nan 8.230 nan 0.000 0.431 164 L N -1.221 120.046 121.223 0.073 0.000 2.042 164 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 164 L C 2.718 179.621 176.870 0.055 0.000 1.076 164 L CA 1.534 56.414 54.840 0.067 0.000 0.749 164 L CB -0.870 41.227 42.059 0.063 0.000 0.893 164 L HN 0.376 nan 8.230 nan 0.000 0.432 165 S N 0.168 115.894 115.700 0.045 0.000 2.356 165 S HA -0.141 4.328 4.470 -0.002 0.000 0.223 165 S C 1.985 176.607 174.600 0.037 0.000 1.032 165 S CA 1.172 59.393 58.200 0.036 0.000 1.005 165 S CB -0.220 62.996 63.200 0.027 0.000 0.867 165 S HN 0.288 nan 8.310 nan 0.000 0.449 166 I N 1.183 121.778 120.570 0.042 0.000 2.264 166 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 166 I C 1.763 177.915 176.117 0.058 0.000 1.111 166 I CA 1.141 62.468 61.300 0.045 0.000 1.382 166 I CB -0.271 37.762 38.000 0.055 0.000 1.060 166 I HN 0.290 nan 8.210 nan 0.000 0.418 167 L N 0.067 121.336 121.223 0.077 0.000 2.599 167 L HA -0.012 4.327 4.340 -0.002 0.000 0.230 167 L C 0.557 177.466 176.870 0.065 0.000 1.141 167 L CA 0.286 55.179 54.840 0.089 0.000 0.877 167 L CB -0.411 41.711 42.059 0.104 0.000 1.009 167 L HN 0.335 nan 8.230 nan 0.000 0.447 168 Q N 0.520 120.350 119.800 0.051 0.000 2.468 168 Q HA -0.203 4.136 4.340 -0.002 0.000 0.289 168 Q C -0.308 175.718 176.000 0.043 0.000 1.299 168 Q CA 0.800 56.628 55.803 0.041 0.000 0.838 168 Q CB -2.107 26.652 28.738 0.034 0.000 1.195 168 Q HN 0.712 nan 8.270 nan 0.000 0.456 169 I N -4.671 115.928 120.570 0.048 0.000 3.145 169 I HA 0.912 5.081 4.170 -0.002 0.000 0.313 169 I C -0.168 175.976 176.117 0.045 0.000 1.122 169 I CA -1.353 59.975 61.300 0.048 0.000 0.987 169 I CB 1.775 39.810 38.000 0.057 0.000 1.236 169 I HN -0.004 nan 8.210 nan 0.000 0.453 170 A N 2.452 125.298 122.820 0.044 0.000 2.271 170 A HA 0.692 5.011 4.320 -0.002 0.000 0.288 170 A C -1.907 175.704 177.584 0.046 0.000 1.094 170 A CA -1.629 50.433 52.037 0.041 0.000 0.828 170 A CB -0.122 18.901 19.000 0.039 0.000 1.091 170 A HN 0.696 nan 8.150 nan 0.000 0.493 171 P HA -0.183 nan 4.420 nan 0.000 0.216 171 P C 1.471 178.806 177.300 0.058 0.000 1.150 171 P CA 2.197 65.312 63.100 0.026 0.000 0.843 171 P CB 0.001 31.698 31.700 -0.004 0.000 0.787 172 S N -1.182 114.569 115.700 0.085 0.000 2.555 172 S HA -0.047 4.422 4.470 -0.002 0.000 0.230 172 S C 1.415 176.132 174.600 0.194 0.000 0.978 172 S CA 0.594 58.903 58.200 0.183 0.000 0.934 172 S CB -0.901 62.397 63.200 0.163 0.000 0.766 172 S HN 0.268 nan 8.310 nan 0.000 0.533 173 E N 0.121 120.387 120.200 0.111 0.000 2.474 173 E HA 0.279 4.628 4.350 -0.002 0.000 0.195 173 E C -0.497 176.143 176.600 0.066 0.000 1.039 173 E CA -0.240 56.206 56.400 0.076 0.000 0.881 173 E CB 0.301 30.039 29.700 0.064 0.000 0.970 173 E HN 0.386 nan 8.360 nan 0.000 0.486 174 L N 1.621 122.891 121.223 0.078 0.000 2.296 174 L HA 0.397 4.736 4.340 -0.002 0.000 0.286 174 L C -0.841 176.050 176.870 0.035 0.000 1.023 174 L CA -0.781 54.082 54.840 0.039 0.000 0.812 174 L CB 1.105 43.179 42.059 0.024 0.000 1.223 174 L HN -0.080 nan 8.230 nan 0.000 0.421 178 G N 2.631 111.413 108.800 -0.030 0.000 2.559 178 G HA2 0.459 4.418 3.960 -0.002 0.000 0.291 178 G HA3 0.459 4.418 3.960 -0.002 0.000 0.291 178 G C 0.141 175.103 174.900 0.104 0.000 1.424 178 G CA 0.070 45.176 45.100 0.010 0.000 0.786 178 G HN 0.688 nan 8.290 nan 0.000 0.485 179 N N -1.201 117.550 118.700 0.085 0.000 2.424 179 N HA -0.008 4.731 4.740 -0.002 0.000 0.178 179 N C 0.595 176.270 175.510 0.275 0.000 1.060 179 N CA 0.582 53.729 53.050 0.162 0.000 0.901 179 N CB 0.725 39.268 38.487 0.094 0.000 0.979 179 N HN 0.360 nan 8.380 nan 0.000 0.451 180 S N 0.162 115.939 115.700 0.127 0.000 2.420 180 S HA 0.224 4.693 4.470 -0.002 0.000 0.313 180 S C 0.337 174.888 174.600 -0.081 0.000 1.079 180 S CA -0.841 57.395 58.200 0.060 0.000 1.104 180 S CB -0.026 63.165 63.200 -0.015 0.000 0.969 180 S HN 0.233 nan 8.310 nan 0.000 0.471 181 F N 5.645 125.381 119.950 -0.357 0.000 2.102 181 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 181 F C 2.217 177.833 175.800 -0.308 0.000 1.105 181 F CA 1.933 59.600 58.000 -0.555 0.000 1.239 181 F CB -0.123 38.501 39.000 -0.628 0.000 0.991 181 F HN 0.647 nan 8.300 nan 0.000 0.474 182 K N -0.530 119.822 120.400 -0.080 0.000 2.026 182 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 182 K C 2.046 178.560 176.600 -0.142 0.000 1.048 182 K CA 1.888 58.125 56.287 -0.083 0.000 0.929 182 K CB -0.212 32.303 32.500 0.024 0.000 0.713 182 K HN 0.276 nan 8.250 nan 0.000 0.439 183 S N 0.424 116.056 115.700 -0.114 0.000 2.468 183 S HA 0.008 4.477 4.470 -0.002 0.000 0.226 183 S C 1.014 175.589 174.600 -0.042 0.000 1.051 183 S CA 0.517 58.676 58.200 -0.069 0.000 0.943 183 S CB 0.203 63.356 63.200 -0.078 0.000 0.810 183 S HN 0.341 nan 8.310 nan 0.000 0.509 184 D N 0.833 121.158 120.400 -0.124 0.000 2.301 184 D HA 0.176 4.815 4.640 -0.002 0.000 0.206 184 D C 1.409 177.513 176.300 -0.327 0.000 0.979 184 D CA 0.552 54.475 54.000 -0.129 0.000 0.874 184 D CB 0.222 40.968 40.800 -0.090 0.000 0.968 184 D HN 0.280 nan 8.370 nan 0.000 0.510 185 I N 0.369 120.661 120.570 -0.463 0.000 3.196 185 I HA 0.008 4.177 4.170 -0.002 0.000 0.248 185 I C 2.333 178.022 176.117 -0.714 0.000 1.105 185 I CA 0.384 61.320 61.300 -0.607 0.000 1.482 185 I CB -1.125 36.435 38.000 -0.732 0.000 1.400 185 I HN -0.107 nan 8.210 nan 0.000 0.464 186 Q N 0.971 120.233 119.800 -0.897 0.000 2.096 186 Q HA -0.208 4.131 4.340 -0.002 0.000 0.208 186 Q C -0.523 175.240 176.000 -0.395 0.000 0.993 186 Q CA 2.519 57.920 55.803 -0.670 0.000 0.862 186 Q CB -0.998 27.430 28.738 -0.518 0.000 0.915 186 Q HN 0.363 nan 8.270 nan 0.000 0.416 187 P HA -0.108 nan 4.420 nan 0.000 0.217 187 P C 1.361 178.438 177.300 -0.371 0.000 1.151 187 P CA 1.028 63.969 63.100 -0.264 0.000 0.828 187 P CB -0.005 31.609 31.700 -0.144 0.000 0.788 188 V N -0.253 119.306 119.914 -0.592 0.000 2.358 188 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 188 V C 2.511 178.379 176.094 -0.376 0.000 1.047 188 V CA 1.544 63.520 62.300 -0.540 0.000 1.035 188 V CB -1.280 30.172 31.823 -0.618 0.000 0.658 188 V HN 0.043 nan 8.190 nan 0.000 0.452 189 L N 0.024 120.998 121.223 -0.415 0.000 2.017 189 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 189 L C 2.740 179.435 176.870 -0.293 0.000 1.073 189 L CA 1.924 56.501 54.840 -0.438 0.000 0.745 189 L CB -0.800 40.902 42.059 -0.595 0.000 0.894 189 L HN 0.406 nan 8.230 nan 0.000 0.432 190 S N 0.182 115.753 115.700 -0.217 0.000 2.383 190 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 190 S C 1.930 176.473 174.600 -0.094 0.000 1.030 190 S CA 1.258 59.391 58.200 -0.111 0.000 1.002 190 S CB -0.197 62.954 63.200 -0.082 0.000 0.829 190 S HN 0.335 nan 8.310 nan 0.000 0.467 191 L N -0.127 121.023 121.223 -0.121 0.000 2.395 191 L HA 0.211 4.550 4.340 -0.002 0.000 0.218 191 L C 1.907 178.731 176.870 -0.076 0.000 1.130 191 L CA 0.711 55.502 54.840 -0.081 0.000 0.826 191 L CB -0.251 41.763 42.059 -0.075 0.000 0.941 191 L HN 0.620 nan 8.230 nan 0.000 0.451 192 G N -1.120 107.609 108.800 -0.118 0.000 2.227 192 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.168 192 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.168 192 G C 0.415 175.219 174.900 -0.160 0.000 1.006 192 G CA -0.379 44.656 45.100 -0.109 0.000 0.684 192 G HN 0.458 nan 8.290 nan 0.000 0.489 193 G N -0.912 107.774 108.800 -0.191 0.000 2.532 193 G HA2 0.613 4.572 3.960 -0.002 0.000 0.291 193 G HA3 0.613 4.572 3.960 -0.002 0.000 0.291 193 G C -0.732 173.964 174.900 -0.340 0.000 1.349 193 G CA -0.930 44.080 45.100 -0.150 0.000 1.038 193 G HN 0.207 nan 8.290 nan 0.000 0.518 194 Y N -1.313 118.906 120.300 -0.134 0.000 2.446 194 Y HA 0.607 5.156 4.550 -0.002 0.000 0.338 194 Y C 0.768 176.562 175.900 -0.177 0.000 1.055 194 Y CA -0.260 57.764 58.100 -0.127 0.000 1.101 194 Y CB 2.478 40.883 38.460 -0.091 0.000 1.221 194 Y HN 0.697 nan 8.280 nan 0.000 0.460 195 G N 0.753 109.529 108.800 -0.040 0.000 2.591 195 G HA2 0.587 4.546 3.960 -0.002 0.000 0.306 195 G HA3 0.587 4.546 3.960 -0.002 0.000 0.306 195 G C -2.075 172.801 174.900 -0.041 0.000 1.334 195 G CA -0.756 44.281 45.100 -0.105 0.000 0.981 195 G HN 0.432 nan 8.290 nan 0.000 0.491 196 V N 2.417 122.296 119.914 -0.058 0.000 2.407 196 V HA 0.325 4.444 4.120 -0.002 0.000 0.291 196 V C -0.335 175.786 176.094 0.045 0.000 1.018 196 V CA -0.798 61.495 62.300 -0.011 0.000 0.842 196 V CB 1.216 33.009 31.823 -0.049 0.000 0.996 196 V HN 0.858 nan 8.190 nan 0.000 0.426 197 H N 6.188 125.242 119.070 -0.026 0.000 2.652 197 H HA 0.527 5.082 4.556 -0.002 0.000 0.298 197 H C -0.858 174.477 175.328 0.012 0.000 1.076 197 H CA -0.696 55.353 56.048 0.002 0.000 1.360 197 H CB 0.999 30.795 29.762 0.056 0.000 1.421 197 H HN 0.572 nan 8.280 nan 0.000 0.464 198 I N 8.525 129.031 120.570 -0.106 0.000 2.460 198 I HA 0.215 4.384 4.170 -0.002 0.000 0.277 198 I C -2.424 173.574 176.117 -0.199 0.000 1.057 198 I CA -2.109 59.105 61.300 -0.143 0.000 1.179 198 I CB 1.202 39.194 38.000 -0.014 0.000 1.329 198 I HN 0.417 nan 8.210 nan 0.000 0.478 199 P HA 0.004 nan 4.420 nan 0.000 0.268 199 P C -0.750 176.551 177.300 0.000 0.000 1.205 199 P CA 0.109 63.072 63.100 -0.229 0.000 0.771 199 P CB 0.422 31.965 31.700 -0.263 0.000 0.858 200 F N 3.125 123.043 119.950 -0.052 0.000 2.404 200 F HA 0.281 4.807 4.527 -0.001 0.000 0.354 200 F C 0.368 176.162 175.800 -0.010 0.000 1.122 200 F CA -0.380 57.607 58.000 -0.022 0.000 1.080 200 F CB 0.816 39.814 39.000 -0.003 0.000 1.131 200 F HN 0.203 nan 8.300 nan 0.000 0.471 211 T N -0.572 113.699 114.554 -0.472 0.000 2.888 211 T HA 0.910 5.259 4.350 -0.002 0.000 0.288 211 T C -0.662 173.740 174.700 -0.496 0.000 1.063 211 T CA -0.819 60.621 62.100 -1.100 0.000 1.010 211 T CB 0.839 69.005 68.868 -1.169 0.000 1.214 211 T HN 0.449 nan 8.240 nan 0.000 0.533 212 F N -1.020 118.649 119.950 -0.468 0.000 2.599 212 F HA 0.904 5.429 4.527 -0.002 0.000 0.311 212 F C -0.186 175.628 175.800 0.024 0.000 1.076 212 F CA -1.823 56.115 58.000 -0.103 0.000 0.937 212 F CB 0.837 39.851 39.000 0.022 0.000 1.282 212 F HN 0.900 nan 8.300 nan 0.000 0.460 213 A N 1.581 124.562 122.820 0.268 0.000 2.332 213 A HA 0.575 4.893 4.320 -0.002 0.000 0.258 213 A C -0.905 176.913 177.584 0.390 0.000 1.087 213 A CA -0.041 52.133 52.037 0.229 0.000 0.802 213 A CB 0.200 19.280 19.000 0.133 0.000 1.042 213 A HN 1.040 nan 8.150 nan 0.000 0.489 214 H N -0.183 118.993 119.070 0.177 0.000 3.079 214 H HA 0.132 4.687 4.556 -0.002 0.000 0.356 214 H C 0.672 176.043 175.328 0.071 0.000 1.221 214 H CA 0.280 56.423 56.048 0.159 0.000 1.185 214 H CB 1.467 31.357 29.762 0.213 0.000 1.882 214 H HN 0.905 nan 8.280 nan 0.000 0.543 215 E N 2.544 122.701 120.200 -0.070 0.000 2.209 215 E HA -0.133 4.216 4.350 -0.002 0.000 0.196 215 E C 0.454 177.156 176.600 0.171 0.000 0.993 215 E CA 0.874 57.299 56.400 0.040 0.000 0.819 215 E CB 0.153 29.819 29.700 -0.057 0.000 0.745 215 E HN 0.387 nan 8.360 nan 0.000 0.477 216 R N 0.446 121.145 120.500 0.332 0.000 2.480 216 R HA 0.266 4.605 4.340 -0.002 0.000 0.277 216 R C -0.458 175.868 176.300 0.044 0.000 1.008 216 R CA -0.261 55.851 56.100 0.021 0.000 1.090 216 R CB 0.193 30.203 30.300 -0.482 0.000 1.234 216 R HN 0.111 nan 8.270 nan 0.000 0.549 217 L N 0.497 121.799 121.223 0.132 0.000 2.386 217 L HA 0.451 4.790 4.340 -0.002 0.000 0.271 217 L C -1.352 175.580 176.870 0.102 0.000 0.993 217 L CA -0.578 54.312 54.840 0.082 0.000 0.819 217 L CB 1.557 43.665 42.059 0.083 0.000 1.294 217 L HN -0.221 nan 8.230 nan 0.000 0.414 218 K N 3.883 124.331 120.400 0.080 0.000 2.371 218 K HA 0.434 4.753 4.320 -0.002 0.000 0.251 218 K C -1.377 175.267 176.600 0.074 0.000 0.934 218 K CA -0.538 55.791 56.287 0.069 0.000 0.798 218 K CB 2.267 34.797 32.500 0.049 0.000 1.204 218 K HN 0.704 nan 8.250 nan 0.000 0.427 219 Q N 1.936 121.774 119.800 0.064 0.000 2.293 219 Q HA 0.512 4.851 4.340 -0.002 0.000 0.261 219 Q C -0.750 175.250 176.000 -0.000 0.000 0.960 219 Q CA -0.737 55.091 55.803 0.042 0.000 0.882 219 Q CB 1.521 30.284 28.738 0.042 0.000 1.275 219 Q HN 0.505 nan 8.270 nan 0.000 0.445 220 V N 0.703 120.602 119.914 -0.026 0.000 3.102 220 V HA 0.495 4.614 4.120 -0.002 0.000 0.312 220 V C 0.342 176.406 176.094 -0.050 0.000 1.135 220 V CA -0.756 61.528 62.300 -0.027 0.000 1.022 220 V CB 1.900 33.716 31.823 -0.012 0.000 1.056 220 V HN 0.922 nan 8.190 nan 0.000 0.436 221 K N 1.004 121.382 120.400 -0.037 0.000 2.098 221 K HA 0.237 4.556 4.320 -0.002 0.000 0.203 221 K C 0.744 177.327 176.600 -0.028 0.000 1.051 221 K CA 0.749 57.011 56.287 -0.042 0.000 0.957 221 K CB 0.243 32.723 32.500 -0.033 0.000 0.738 221 K HN 0.859 nan 8.250 nan 0.000 0.447 222 R N -0.770 119.723 120.500 -0.012 0.000 2.808 222 R HA 0.233 4.572 4.340 -0.002 0.000 0.272 222 R C 0.376 176.685 176.300 0.016 0.000 0.995 222 R CA -0.711 55.392 56.100 0.005 0.000 0.917 222 R CB 0.662 30.965 30.300 0.006 0.000 1.217 222 R HN -0.058 nan 8.270 nan 0.000 0.471 223 L N 1.291 122.534 121.223 0.033 0.000 2.083 223 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 223 L C 1.611 178.505 176.870 0.039 0.000 1.083 223 L CA 2.163 57.035 54.840 0.054 0.000 0.752 223 L CB -0.330 41.774 42.059 0.076 0.000 0.899 223 L HN 0.864 nan 8.230 nan 0.000 0.433 224 D N -1.710 118.701 120.400 0.018 0.000 2.309 224 D HA -0.224 4.415 4.640 -0.002 0.000 0.212 224 D C 1.297 177.599 176.300 0.005 0.000 0.968 224 D CA 0.989 54.992 54.000 0.005 0.000 0.882 224 D CB -0.612 40.185 40.800 -0.005 0.000 0.918 224 D HN 0.355 nan 8.370 nan 0.000 0.503 225 D N 0.336 120.739 120.400 0.006 0.000 2.264 225 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 225 D C 2.086 178.387 176.300 0.001 0.000 0.966 225 D CA 0.126 54.127 54.000 0.002 0.000 0.864 225 D CB -0.279 40.520 40.800 -0.001 0.000 0.933 225 D HN 0.213 nan 8.370 nan 0.000 0.499 226 L N 0.595 121.822 121.223 0.006 0.000 2.081 226 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 226 L C 1.930 178.794 176.870 -0.011 0.000 1.080 226 L CA 1.484 56.322 54.840 -0.003 0.000 0.754 226 L CB -0.529 41.540 42.059 0.016 0.000 0.893 226 L HN 0.035 nan 8.230 nan 0.000 0.433 227 L N -0.679 120.543 121.223 -0.002 0.000 2.083 227 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 227 L C 2.650 179.521 176.870 0.002 0.000 1.083 227 L CA 1.477 56.317 54.840 -0.000 0.000 0.752 227 L CB -0.878 41.180 42.059 -0.000 0.000 0.899 227 L HN 0.544 nan 8.230 nan 0.000 0.433 228 S N -0.165 115.535 115.700 0.000 0.000 2.423 228 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 228 S C 1.888 176.488 174.600 0.001 0.000 1.014 228 S CA 0.664 58.865 58.200 0.002 0.000 0.965 228 S CB -0.550 62.651 63.200 0.002 0.000 0.785 228 S HN 0.380 nan 8.310 nan 0.000 0.495 229 L N 0.392 121.612 121.223 -0.006 0.000 2.291 229 L HA 0.128 4.467 4.340 -0.002 0.000 0.214 229 L C 2.200 179.060 176.870 -0.017 0.000 1.120 229 L CA 0.766 55.601 54.840 -0.010 0.000 0.799 229 L CB -0.456 41.594 42.059 -0.016 0.000 0.925 229 L HN 0.333 nan 8.230 nan 0.000 0.446 230 L N -0.831 120.383 121.223 -0.016 0.000 2.446 230 L HA 0.121 4.460 4.340 -0.002 0.000 0.219 230 L C 1.399 178.287 176.870 0.030 0.000 1.116 230 L CA -0.108 54.732 54.840 -0.001 0.000 0.844 230 L CB -0.397 41.665 42.059 0.006 0.000 0.970 230 L HN 0.191 nan 8.230 nan 0.000 0.457 231 G N 0.000 108.812 108.800 0.020 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.112 45.100 0.020 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925