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 1yup_1_H DATA FIRST_RESID 9 DATA SEQUENCE DLDVQKVAGT WYSLAMAASD ISLLDAQSAP LRVYVEELKP TPGGDLEILL DATA SEQUENCE QKWENGKcAQ KKIIAEKTEI PAVFKIDALN ENKVLVLDTD YKKYLLFcME DATA SEQUENCE NSAEPEQSLA cQCLVRTPEV DDEAMEKFDK ALKALPMHIR LSFNPTQLEE DATA SEQUENCE Qc 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.356 176.300 0.093 0.000 2.045 9 D CA 0.000 54.029 54.000 0.048 0.000 0.868 9 D CB 0.000 40.828 40.800 0.047 0.000 0.688 10 L N 1.138 122.421 121.223 0.099 0.000 2.309 10 L HA 0.702 5.042 4.340 -0.000 0.000 0.282 10 L C -0.471 176.521 176.870 0.203 0.000 1.036 10 L CA -0.528 54.421 54.840 0.182 0.000 0.806 10 L CB 2.163 44.326 42.059 0.174 0.000 1.220 10 L HN 0.451 nan 8.230 nan 0.000 0.429 11 D N 3.696 124.274 120.400 0.297 0.000 2.479 11 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 11 D C 0.995 177.404 176.300 0.181 0.000 1.131 11 D CA 0.016 54.095 54.000 0.131 0.000 0.916 11 D CB 1.147 41.874 40.800 -0.123 0.000 1.022 11 D HN 0.426 nan 8.370 nan 0.000 0.515 12 V N 3.700 123.715 119.914 0.168 0.000 2.568 12 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 12 V C 2.067 178.218 176.094 0.095 0.000 1.072 12 V CA 1.624 64.021 62.300 0.162 0.000 1.084 12 V CB -0.084 31.847 31.823 0.181 0.000 0.676 12 V HN 0.558 nan 8.190 nan 0.000 0.469 13 Q N -0.803 119.026 119.800 0.049 0.000 2.311 13 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 13 Q C 2.079 178.087 176.000 0.014 0.000 0.954 13 Q CA 0.911 56.725 55.803 0.018 0.000 0.885 13 Q CB -0.089 28.643 28.738 -0.010 0.000 0.963 13 Q HN 0.477 nan 8.270 nan 0.000 0.471 14 K N 0.657 121.047 120.400 -0.016 0.000 2.393 14 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 14 K C 1.558 178.324 176.600 0.277 0.000 1.026 14 K CA 0.150 56.413 56.287 -0.039 0.000 1.064 14 K CB 0.370 32.561 32.500 -0.515 0.000 0.833 14 K HN 0.105 nan 8.250 nan 0.000 0.521 15 V N -2.069 118.049 119.914 0.340 0.000 3.541 15 V HA 0.364 4.484 4.120 -0.000 0.000 0.267 15 V C 0.743 177.078 176.094 0.403 0.000 1.213 15 V CA 0.035 62.584 62.300 0.415 0.000 1.149 15 V CB -0.793 31.137 31.823 0.178 0.000 0.822 15 V HN 0.127 nan 8.190 nan 0.000 0.462 16 A N 0.591 123.545 122.820 0.223 0.000 2.498 16 A HA 0.598 4.918 4.320 -0.000 0.000 0.239 16 A C 1.033 178.715 177.584 0.164 0.000 1.068 16 A CA 0.989 53.119 52.037 0.155 0.000 0.766 16 A CB -0.754 18.288 19.000 0.069 0.000 1.003 16 A HN 2.075 nan 8.150 nan 0.000 0.497 17 G N 0.434 109.317 108.800 0.138 0.000 2.337 17 G HA2 0.161 4.121 3.960 -0.000 0.000 0.197 17 G HA3 0.161 4.121 3.960 -0.000 0.000 0.197 17 G C -0.201 174.726 174.900 0.044 0.000 1.238 17 G CA -0.232 44.893 45.100 0.041 0.000 1.119 17 G HN 1.197 nan 8.290 nan 0.000 0.514 18 T N 0.993 115.468 114.554 -0.131 0.000 2.794 18 T HA 0.541 4.891 4.350 -0.000 0.000 0.296 18 T C -0.777 173.713 174.700 -0.351 0.000 0.949 18 T CA 0.735 62.723 62.100 -0.187 0.000 1.101 18 T CB 0.366 69.118 68.868 -0.192 0.000 0.905 18 T HN 0.475 nan 8.240 nan 0.000 0.516 19 W N 1.766 122.924 121.300 -0.236 0.000 2.975 19 W HA 0.616 5.276 4.660 -0.001 0.000 0.342 19 W C -1.355 174.958 176.519 -0.342 0.000 1.168 19 W CA -0.975 56.280 57.345 -0.151 0.000 1.141 19 W CB 1.319 30.753 29.460 -0.044 0.000 1.445 19 W HN 0.509 nan 8.180 nan 0.000 0.560 20 Y N 0.265 120.746 120.300 0.302 0.000 2.406 20 Y HA 0.395 4.944 4.550 -0.000 0.000 0.340 20 Y C 0.182 176.213 175.900 0.219 0.000 0.975 20 Y CA -1.450 56.771 58.100 0.203 0.000 1.056 20 Y CB 1.928 40.461 38.460 0.122 0.000 1.210 20 Y HN 0.117 nan 8.280 nan 0.000 0.448 21 S N 3.791 119.687 115.700 0.327 0.000 2.437 21 S HA 0.090 4.559 4.470 -0.000 0.000 0.304 21 S C 1.124 175.900 174.600 0.293 0.000 1.167 21 S CA -0.271 58.077 58.200 0.247 0.000 1.106 21 S CB 0.037 63.348 63.200 0.186 0.000 1.099 21 S HN 0.742 nan 8.310 nan 0.000 0.524 22 L N 2.608 123.965 121.223 0.223 0.000 2.127 22 L HA 0.229 4.569 4.340 -0.000 0.000 0.203 22 L C 0.870 177.882 176.870 0.236 0.000 1.080 22 L CA 0.775 55.754 54.840 0.232 0.000 0.768 22 L CB -0.103 42.020 42.059 0.106 0.000 0.924 22 L HN 0.686 nan 8.230 nan 0.000 0.444 23 A N -0.352 122.482 122.820 0.023 0.000 2.566 23 A HA 0.765 5.084 4.320 -0.000 0.000 0.292 23 A C -1.108 176.424 177.584 -0.086 0.000 1.112 23 A CA -0.611 51.398 52.037 -0.047 0.000 0.707 23 A CB 1.799 20.752 19.000 -0.078 0.000 1.302 23 A HN 0.176 nan 8.150 nan 0.000 0.409 24 M N -0.229 119.419 119.600 0.079 0.000 2.414 24 M HA 0.746 5.226 4.480 -0.000 0.000 0.287 24 M C -0.721 175.674 176.300 0.158 0.000 1.181 24 M CA -0.512 54.854 55.300 0.111 0.000 0.933 24 M CB 1.948 34.568 32.600 0.033 0.000 1.732 24 M HN 1.356 nan 8.290 nan 0.000 0.486 25 A N 1.684 124.604 122.820 0.167 0.000 2.498 25 A HA 1.075 5.395 4.320 -0.000 0.000 0.298 25 A C -1.431 176.156 177.584 0.005 0.000 1.075 25 A CA -0.419 51.646 52.037 0.046 0.000 0.714 25 A CB 1.981 20.958 19.000 -0.039 0.000 1.299 25 A HN 1.412 nan 8.150 nan 0.000 0.407 26 A N -0.102 122.711 122.820 -0.012 0.000 2.515 26 A HA 0.660 4.979 4.320 -0.000 0.000 0.298 26 A C 0.772 178.363 177.584 0.012 0.000 1.059 26 A CA 0.226 52.261 52.037 -0.004 0.000 0.698 26 A CB 0.815 19.819 19.000 0.006 0.000 1.289 26 A HN 1.827 nan 8.150 nan 0.000 0.404 27 S N 0.168 115.886 115.700 0.029 0.000 2.423 27 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 27 S C 0.370 175.068 174.600 0.163 0.000 1.014 27 S CA 1.394 59.655 58.200 0.102 0.000 0.965 27 S CB -0.101 63.148 63.200 0.082 0.000 0.785 27 S HN 0.751 nan 8.310 nan 0.000 0.495 28 D N 0.163 120.607 120.400 0.074 0.000 2.425 28 D HA 0.393 5.032 4.640 -0.000 0.000 0.240 28 D C 0.842 177.160 176.300 0.029 0.000 1.080 28 D CA -0.616 53.408 54.000 0.039 0.000 0.836 28 D CB 1.101 41.911 40.800 0.017 0.000 1.125 28 D HN 0.095 nan 8.370 nan 0.000 0.525 29 I N 2.327 122.911 120.570 0.024 0.000 2.194 29 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 29 I C 2.316 178.437 176.117 0.007 0.000 1.093 29 I CA 1.536 62.847 61.300 0.017 0.000 1.355 29 I CB -0.107 37.897 38.000 0.007 0.000 1.046 29 I HN 0.428 nan 8.210 nan 0.000 0.413 30 S N 0.769 116.470 115.700 0.003 0.000 2.453 30 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 30 S C 1.850 176.454 174.600 0.008 0.000 1.005 30 S CA 0.480 58.682 58.200 0.003 0.000 0.949 30 S CB -0.655 62.546 63.200 0.002 0.000 0.774 30 S HN 0.441 nan 8.310 nan 0.000 0.510 31 L N -0.427 120.802 121.223 0.010 0.000 2.362 31 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 31 L C 1.922 178.797 176.870 0.008 0.000 1.134 31 L CA 0.602 55.449 54.840 0.012 0.000 0.807 31 L CB -0.243 41.824 42.059 0.014 0.000 0.927 31 L HN 0.330 nan 8.230 nan 0.000 0.447 32 L N -1.562 119.663 121.223 0.004 0.000 3.217 32 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 32 L C -0.083 176.786 176.870 -0.002 0.000 1.202 32 L CA 0.251 55.091 54.840 -0.001 0.000 1.027 32 L CB 0.599 42.657 42.059 -0.001 0.000 1.427 32 L HN -0.014 nan 8.230 nan 0.000 0.600 33 D N 1.719 122.116 120.400 -0.004 0.000 2.499 33 D HA 0.639 5.278 4.640 -0.000 0.000 0.225 33 D C -0.355 175.934 176.300 -0.019 0.000 1.124 33 D CA 0.495 54.489 54.000 -0.010 0.000 0.938 33 D CB 0.443 41.238 40.800 -0.007 0.000 1.014 33 D HN 0.311 nan 8.370 nan 0.000 0.517 34 A N 3.035 125.834 122.820 -0.035 0.000 2.171 34 A HA 0.010 4.330 4.320 -0.000 0.000 0.472 34 A C 0.495 178.011 177.584 -0.113 0.000 0.500 34 A CA -0.634 51.359 52.037 -0.072 0.000 0.421 34 A CB -0.167 18.804 19.000 -0.048 0.000 2.548 34 A HN 0.227 nan 8.150 nan 0.000 0.423 35 Q N 0.679 120.324 119.800 -0.258 0.000 2.291 35 Q HA -0.128 4.211 4.340 -0.000 0.000 0.206 35 Q C 1.958 177.765 176.000 -0.323 0.000 0.976 35 Q CA 2.174 57.721 55.803 -0.427 0.000 0.875 35 Q CB -0.034 28.123 28.738 -0.969 0.000 0.927 35 Q HN 1.326 nan 8.270 nan 0.000 0.450 36 S N -1.589 114.017 115.700 -0.156 0.000 2.540 36 S HA 0.380 4.850 4.470 -0.000 0.000 0.218 36 S C 0.733 175.395 174.600 0.102 0.000 0.977 36 S CA 0.025 58.308 58.200 0.139 0.000 0.918 36 S CB 0.277 63.644 63.200 0.278 0.000 0.806 36 S HN 0.259 nan 8.310 nan 0.000 0.496 37 A N 3.415 126.258 122.820 0.037 0.000 2.520 37 A HA 0.404 4.723 4.320 -0.000 0.000 0.235 37 A C -0.574 177.040 177.584 0.049 0.000 1.065 37 A CA -0.968 51.090 52.037 0.035 0.000 0.764 37 A CB -0.027 18.980 19.000 0.011 0.000 1.002 37 A HN 0.336 nan 8.150 nan 0.000 0.502 38 P HA -0.129 nan 4.420 nan 0.000 0.216 38 P C 0.816 178.138 177.300 0.038 0.000 1.150 38 P CA 1.286 64.414 63.100 0.047 0.000 0.837 38 P CB 0.047 31.770 31.700 0.038 0.000 0.786 39 L N -1.589 119.647 121.223 0.021 0.000 2.700 39 L HA 0.226 4.565 4.340 -0.000 0.000 0.234 39 L C 1.334 178.185 176.870 -0.031 0.000 1.156 39 L CA -0.340 54.504 54.840 0.006 0.000 0.946 39 L CB -0.218 41.845 42.059 0.006 0.000 1.216 39 L HN -0.214 nan 8.230 nan 0.000 0.493 40 R N 1.881 122.360 120.500 -0.036 0.000 4.138 40 R HA 0.156 4.496 4.340 -0.000 0.000 0.206 40 R C -0.635 175.547 176.300 -0.198 0.000 1.667 40 R CA -0.104 55.923 56.100 -0.122 0.000 1.481 40 R CB -0.477 29.796 30.300 -0.045 0.000 1.388 40 R HN 0.089 nan 8.270 nan 0.000 0.776 41 V N -0.219 119.565 119.914 -0.216 0.000 2.547 41 V HA 0.584 4.703 4.120 -0.000 0.000 0.299 41 V C -0.966 174.952 176.094 -0.294 0.000 1.040 41 V CA -1.064 61.164 62.300 -0.120 0.000 0.913 41 V CB 1.371 33.204 31.823 0.016 0.000 0.992 41 V HN 0.269 nan 8.190 nan 0.000 0.449 42 Y N 2.755 123.079 120.300 0.040 0.000 2.334 42 Y HA 0.615 5.164 4.550 -0.001 0.000 0.336 42 Y C 0.361 176.280 175.900 0.032 0.000 0.960 42 Y CA -0.946 57.165 58.100 0.017 0.000 1.164 42 Y CB 1.625 40.059 38.460 -0.044 0.000 1.155 42 Y HN 0.566 nan 8.280 nan 0.000 0.478 43 V N 4.115 124.127 119.914 0.164 0.000 2.572 43 V HA 0.018 4.138 4.120 -0.000 0.000 0.291 43 V C 0.734 176.870 176.094 0.070 0.000 1.039 43 V CA 0.328 62.684 62.300 0.094 0.000 1.055 43 V CB 1.235 33.092 31.823 0.057 0.000 0.969 43 V HN 0.921 nan 8.190 nan 0.000 0.482 44 E N 2.463 122.672 120.200 0.014 0.000 2.290 44 E HA 0.235 4.585 4.350 -0.000 0.000 0.199 44 E C 0.331 176.902 176.600 -0.049 0.000 0.912 44 E CA 0.209 56.572 56.400 -0.062 0.000 0.924 44 E CB 0.907 30.579 29.700 -0.048 0.000 0.901 44 E HN 0.767 nan 8.360 nan 0.000 0.487 45 E N 0.280 120.486 120.200 0.010 0.000 2.375 45 E HA 0.282 4.632 4.350 -0.000 0.000 0.280 45 E C -1.908 174.710 176.600 0.031 0.000 0.972 45 E CA -0.523 55.910 56.400 0.053 0.000 0.782 45 E CB 1.808 31.508 29.700 -0.000 0.000 1.229 45 E HN -0.131 nan 8.360 nan 0.000 0.439 46 L N 3.051 124.328 121.223 0.090 0.000 2.313 46 L HA 0.437 4.777 4.340 -0.000 0.000 0.283 46 L C -0.715 176.153 176.870 -0.003 0.000 1.013 46 L CA -0.432 54.388 54.840 -0.033 0.000 0.816 46 L CB 1.338 43.332 42.059 -0.107 0.000 1.236 46 L HN 0.283 nan 8.230 nan 0.000 0.419 47 K N 4.629 125.000 120.400 -0.049 0.000 2.575 47 K HA 0.439 4.759 4.320 -0.000 0.000 0.236 47 K C -2.593 173.980 176.600 -0.045 0.000 0.976 47 K CA -1.734 54.535 56.287 -0.031 0.000 0.985 47 K CB 1.795 34.278 32.500 -0.029 0.000 1.198 47 K HN 0.216 nan 8.250 nan 0.000 0.464 48 P HA -0.013 nan 4.420 nan 0.000 0.269 48 P C 0.165 177.455 177.300 -0.016 0.000 1.215 48 P CA 0.022 63.105 63.100 -0.027 0.000 0.780 48 P CB 0.503 32.201 31.700 -0.003 0.000 0.898 49 T N -0.527 114.021 114.554 -0.009 0.000 2.902 49 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 49 T C -1.802 172.902 174.700 0.008 0.000 0.992 49 T CA -1.829 60.271 62.100 -0.001 0.000 1.015 49 T CB 0.260 69.130 68.868 0.003 0.000 1.044 49 T HN 0.132 nan 8.240 nan 0.000 0.520 50 P HA 0.064 nan 4.420 nan 0.000 0.215 50 P C 1.523 178.832 177.300 0.015 0.000 1.153 50 P CA 1.065 64.170 63.100 0.008 0.000 0.853 50 P CB -0.384 31.319 31.700 0.005 0.000 0.788 51 G N -1.669 107.142 108.800 0.018 0.000 3.061 51 G HA2 0.261 4.221 3.960 -0.000 0.000 0.208 51 G HA3 0.261 4.221 3.960 -0.000 0.000 0.208 51 G C 1.037 175.961 174.900 0.039 0.000 1.175 51 G CA 0.366 45.481 45.100 0.024 0.000 0.812 51 G HN 0.447 nan 8.290 nan 0.000 0.523 52 G N -0.274 108.555 108.800 0.047 0.000 2.157 52 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 52 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 52 G C 0.077 175.056 174.900 0.132 0.000 0.979 52 G CA 0.125 45.274 45.100 0.081 0.000 0.650 52 G HN 0.451 nan 8.290 nan 0.000 0.529 53 D N -0.566 119.890 120.400 0.093 0.000 2.377 53 D HA 0.575 5.215 4.640 -0.000 0.000 0.245 53 D C 0.166 176.456 176.300 -0.017 0.000 1.196 53 D CA -0.025 54.030 54.000 0.092 0.000 0.962 53 D CB 1.428 42.261 40.800 0.055 0.000 1.127 53 D HN 0.154 nan 8.370 nan 0.000 0.471 54 L N 0.788 121.923 121.223 -0.147 0.000 2.376 54 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 54 L C -0.418 176.324 176.870 -0.214 0.000 0.987 54 L CA -0.401 54.282 54.840 -0.261 0.000 0.828 54 L CB 1.628 43.346 42.059 -0.568 0.000 1.249 54 L HN 0.260 nan 8.230 nan 0.000 0.409 55 E N 5.018 125.129 120.200 -0.149 0.000 2.146 55 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 55 E C -1.089 175.426 176.600 -0.142 0.000 0.989 55 E CA -0.440 55.890 56.400 -0.116 0.000 0.799 55 E CB 0.854 30.512 29.700 -0.070 0.000 1.088 55 E HN 0.539 nan 8.360 nan 0.000 0.397 56 I N 5.314 125.795 120.570 -0.149 0.000 2.339 56 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 56 I C -0.478 175.583 176.117 -0.093 0.000 0.994 56 I CA -0.827 60.375 61.300 -0.163 0.000 1.191 56 I CB 1.016 38.885 38.000 -0.218 0.000 1.343 56 I HN 0.334 nan 8.210 nan 0.000 0.458 57 L N 7.579 128.759 121.223 -0.071 0.000 2.287 57 L HA 0.571 4.911 4.340 -0.000 0.000 0.287 57 L C -0.297 176.563 176.870 -0.016 0.000 1.022 57 L CA -0.447 54.372 54.840 -0.035 0.000 0.814 57 L CB 1.323 43.365 42.059 -0.028 0.000 1.217 57 L HN 0.511 nan 8.230 nan 0.000 0.420 58 L N 1.989 123.217 121.223 0.007 0.000 2.322 58 L HA 0.696 5.036 4.340 -0.000 0.000 0.252 58 L C -0.692 176.223 176.870 0.074 0.000 1.055 58 L CA -0.707 54.162 54.840 0.048 0.000 0.849 58 L CB 1.673 43.766 42.059 0.056 0.000 1.446 58 L HN 0.453 nan 8.230 nan 0.000 0.416 59 Q N 0.458 120.340 119.800 0.138 0.000 2.345 59 Q HA 0.682 5.022 4.340 -0.000 0.000 0.268 59 Q C -1.421 174.736 176.000 0.262 0.000 1.054 59 Q CA -0.913 54.984 55.803 0.157 0.000 0.835 59 Q CB 2.830 31.636 28.738 0.114 0.000 1.339 59 Q HN 0.654 nan 8.270 nan 0.000 0.447 60 K N 0.929 121.464 120.400 0.225 0.000 2.565 60 K HA 0.226 4.546 4.320 -0.000 0.000 0.251 60 K C -2.026 174.742 176.600 0.280 0.000 0.956 60 K CA -0.515 55.927 56.287 0.258 0.000 0.809 60 K CB 0.914 33.510 32.500 0.160 0.000 1.267 60 K HN 0.475 nan 8.250 nan 0.000 0.438 61 W N 3.945 125.313 121.300 0.114 0.000 2.591 61 W HA 0.165 4.825 4.660 -0.000 0.000 0.330 61 W C 1.088 177.639 176.519 0.054 0.000 1.435 61 W CA 1.293 58.683 57.345 0.074 0.000 1.350 61 W CB 0.379 29.891 29.460 0.086 0.000 1.434 61 W HN 0.955 nan 8.180 nan 0.000 0.553 62 E N 2.319 122.535 120.200 0.028 0.000 2.182 62 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 62 E C 0.680 177.251 176.600 -0.048 0.000 0.933 62 E CA 0.338 56.748 56.400 0.016 0.000 0.940 62 E CB -0.180 29.516 29.700 -0.007 0.000 0.945 62 E HN 0.460 nan 8.360 nan 0.000 0.477 63 N N -0.519 118.084 118.700 -0.161 0.000 2.679 63 N HA 0.335 5.075 4.740 -0.000 0.000 0.302 63 N C 0.370 175.711 175.510 -0.282 0.000 1.941 63 N CA 0.520 53.476 53.050 -0.157 0.000 0.875 63 N CB 0.967 39.395 38.487 -0.098 0.000 1.278 63 N HN 0.556 nan 8.380 nan 0.000 0.490 64 G N 1.190 109.687 108.800 -0.505 0.000 2.184 64 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.264 64 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.264 64 G C 0.147 174.459 174.900 -0.981 0.000 0.975 64 G CA 0.424 45.053 45.100 -0.786 0.000 0.642 64 G HN 0.450 nan 8.290 nan 0.000 0.536 65 K N -0.547 119.381 120.400 -0.787 0.000 2.469 65 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 65 K C -0.133 176.209 176.600 -0.430 0.000 0.939 65 K CA -0.708 55.274 56.287 -0.508 0.000 0.812 65 K CB 1.545 33.883 32.500 -0.270 0.000 1.301 65 K HN 0.111 nan 8.250 nan 0.000 0.433 66 c N 2.370 120.823 118.600 -0.244 0.000 2.632 66 c HA 0.525 5.095 4.570 -0.000 0.000 0.415 66 c C 0.217 174.274 174.090 -0.056 0.000 1.332 66 c CA -0.184 56.099 56.329 -0.078 0.000 1.874 66 c CB -0.595 41.908 42.510 -0.011 0.000 2.596 66 c HN 0.673 nan 8.230 nan 0.000 0.590 67 A N 3.643 126.457 122.820 -0.009 0.000 2.449 67 A HA 0.607 4.927 4.320 -0.000 0.000 0.302 67 A C -0.797 176.800 177.584 0.022 0.000 1.048 67 A CA -0.463 51.570 52.037 -0.006 0.000 0.708 67 A CB 0.798 19.790 19.000 -0.014 0.000 1.274 67 A HN 0.841 nan 8.150 nan 0.000 0.410 68 Q N 1.224 121.031 119.800 0.011 0.000 2.314 68 Q HA 0.337 4.677 4.340 -0.000 0.000 0.258 68 Q C -0.649 175.362 176.000 0.018 0.000 0.954 68 Q CA 0.170 55.983 55.803 0.016 0.000 0.890 68 Q CB 0.683 29.423 28.738 0.003 0.000 1.210 68 Q HN 0.586 nan 8.270 nan 0.000 0.410 69 K N 3.153 123.568 120.400 0.025 0.000 2.324 69 K HA 0.383 4.703 4.320 -0.000 0.000 0.253 69 K C -1.209 175.394 176.600 0.005 0.000 0.932 69 K CA -0.686 55.612 56.287 0.018 0.000 0.799 69 K CB 1.344 33.862 32.500 0.030 0.000 1.154 69 K HN 0.494 nan 8.250 nan 0.000 0.425 70 K N 4.038 124.435 120.400 -0.004 0.000 2.206 70 K HA 0.481 4.801 4.320 -0.000 0.000 0.264 70 K C -0.366 176.222 176.600 -0.021 0.000 0.967 70 K CA -0.589 55.687 56.287 -0.017 0.000 0.844 70 K CB 1.415 33.904 32.500 -0.018 0.000 1.099 70 K HN 0.436 nan 8.250 nan 0.000 0.441 71 I N 3.924 124.471 120.570 -0.038 0.000 2.465 71 I HA 0.301 4.470 4.170 -0.000 0.000 0.291 71 I C -0.328 175.752 176.117 -0.061 0.000 1.014 71 I CA -1.248 60.028 61.300 -0.040 0.000 1.093 71 I CB 1.646 39.621 38.000 -0.041 0.000 1.267 71 I HN 0.341 nan 8.210 nan 0.000 0.431 72 I N 4.531 125.075 120.570 -0.042 0.000 2.342 72 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 72 I C 0.461 176.552 176.117 -0.043 0.000 1.010 72 I CA -0.748 60.524 61.300 -0.047 0.000 1.308 72 I CB 0.801 38.789 38.000 -0.021 0.000 1.400 72 I HN 0.532 nan 8.210 nan 0.000 0.488 73 A N 6.160 128.928 122.820 -0.088 0.000 2.249 73 A HA 0.471 4.791 4.320 -0.000 0.000 0.314 73 A C 0.131 177.770 177.584 0.093 0.000 1.290 73 A CA -0.575 51.431 52.037 -0.051 0.000 0.893 73 A CB 0.227 19.036 19.000 -0.318 0.000 1.165 73 A HN 0.758 nan 8.150 nan 0.000 0.530 74 E N 2.464 122.768 120.200 0.174 0.000 2.259 74 E HA 0.186 4.536 4.350 -0.000 0.000 0.281 74 E C 0.104 176.861 176.600 0.261 0.000 1.027 74 E CA -0.599 55.902 56.400 0.168 0.000 0.838 74 E CB 1.265 31.019 29.700 0.090 0.000 1.066 74 E HN 0.727 nan 8.360 nan 0.000 0.401 75 K N 1.827 122.362 120.400 0.225 0.000 2.276 75 K HA 0.171 4.491 4.320 -0.000 0.000 0.259 75 K C -0.242 176.332 176.600 -0.044 0.000 1.001 75 K CA -0.107 56.213 56.287 0.056 0.000 0.927 75 K CB 0.884 33.419 32.500 0.059 0.000 0.969 75 K HN 0.539 nan 8.250 nan 0.000 0.490 76 T N -2.061 112.402 114.554 -0.151 0.000 2.864 76 T HA 0.204 4.554 4.350 -0.000 0.000 0.289 76 T C 0.877 175.517 174.700 -0.101 0.000 1.082 76 T CA -0.859 61.179 62.100 -0.102 0.000 1.009 76 T CB 1.435 70.242 68.868 -0.103 0.000 1.234 76 T HN 0.640 nan 8.240 nan 0.000 0.526 77 E N -0.357 119.804 120.200 -0.065 0.000 2.208 77 E HA -0.128 4.222 4.350 -0.000 0.000 0.202 77 E C 0.376 176.935 176.600 -0.069 0.000 1.014 77 E CA 1.103 57.470 56.400 -0.054 0.000 0.819 77 E CB -0.134 29.544 29.700 -0.037 0.000 0.735 77 E HN 0.443 nan 8.360 nan 0.000 0.469 78 I N 1.018 121.533 120.570 -0.092 0.000 2.342 78 I HA 0.069 4.239 4.170 -0.000 0.000 0.291 78 I C -1.544 174.482 176.117 -0.151 0.000 1.010 78 I CA -2.677 58.566 61.300 -0.096 0.000 1.308 78 I CB 0.216 38.167 38.000 -0.082 0.000 1.400 78 I HN -0.230 nan 8.210 nan 0.000 0.488 79 P HA -0.215 nan 4.420 nan 0.000 0.212 79 P C 0.553 177.713 177.300 -0.233 0.000 1.128 79 P CA 1.944 64.966 63.100 -0.129 0.000 0.961 79 P CB 0.315 31.981 31.700 -0.056 0.000 0.782 80 A N -1.216 121.500 122.820 -0.174 0.000 3.181 80 A HA 0.417 4.737 4.320 -0.000 0.000 0.293 80 A C -0.445 177.013 177.584 -0.211 0.000 1.346 80 A CA -0.093 51.847 52.037 -0.161 0.000 1.018 80 A CB -0.389 18.621 19.000 0.017 0.000 1.093 80 A HN 0.039 nan 8.150 nan 0.000 0.629 81 V N 0.732 120.346 119.914 -0.500 0.000 2.532 81 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 81 V C -1.242 174.595 176.094 -0.429 0.000 1.036 81 V CA -0.418 61.721 62.300 -0.269 0.000 0.876 81 V CB 0.979 32.720 31.823 -0.136 0.000 1.012 81 V HN 0.466 nan 8.190 nan 0.000 0.432 82 F N 2.348 122.298 119.950 0.000 0.000 2.507 82 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 82 F C 0.464 176.263 175.800 -0.002 0.000 1.068 82 F CA -0.966 57.029 58.000 -0.008 0.000 0.965 82 F CB 1.794 40.778 39.000 -0.027 0.000 1.192 82 F HN 0.212 nan 8.300 nan 0.000 0.476 83 K N 3.398 123.901 120.400 0.170 0.000 2.183 83 K HA 0.666 4.986 4.320 -0.000 0.000 0.274 83 K C -0.738 175.916 176.600 0.091 0.000 1.009 83 K CA -0.504 55.843 56.287 0.099 0.000 0.888 83 K CB 1.504 34.041 32.500 0.061 0.000 1.078 83 K HN 0.620 nan 8.250 nan 0.000 0.459 84 I N -1.887 118.723 120.570 0.067 0.000 3.002 84 I HA 0.530 4.699 4.170 -0.000 0.000 0.310 84 I C -1.065 175.073 176.117 0.035 0.000 1.087 84 I CA -0.750 60.576 61.300 0.043 0.000 1.017 84 I CB 2.335 40.355 38.000 0.033 0.000 1.226 84 I HN 0.346 nan 8.210 nan 0.000 0.443 85 D N 3.554 123.969 120.400 0.025 0.000 2.400 85 D HA 0.746 5.386 4.640 -0.000 0.000 0.272 85 D C -1.080 175.232 176.300 0.020 0.000 1.220 85 D CA 0.037 54.051 54.000 0.023 0.000 0.897 85 D CB 1.263 42.075 40.800 0.020 0.000 1.134 85 D HN 1.010 nan 8.370 nan 0.000 0.507 86 A N 1.711 124.546 122.820 0.024 0.000 2.597 86 A HA 0.512 4.831 4.320 -0.000 0.000 0.292 86 A C 0.025 177.627 177.584 0.030 0.000 1.057 86 A CA -0.635 51.416 52.037 0.024 0.000 0.674 86 A CB 0.426 19.437 19.000 0.018 0.000 1.278 86 A HN 0.430 nan 8.150 nan 0.000 0.416 87 L N 1.184 122.426 121.223 0.032 0.000 3.839 87 L HA -0.338 4.002 4.340 -0.000 0.000 0.416 87 L C 0.751 177.641 176.870 0.034 0.000 1.195 87 L CA 0.623 55.484 54.840 0.036 0.000 0.946 87 L CB -1.869 40.215 42.059 0.042 0.000 1.891 87 L HN 0.924 nan 8.230 nan 0.000 0.963 88 N N -2.117 116.601 118.700 0.030 0.000 2.809 88 N HA -0.172 4.568 4.740 -0.000 0.000 0.244 88 N C 0.485 176.013 175.510 0.030 0.000 1.018 88 N CA 1.878 54.945 53.050 0.027 0.000 0.917 88 N CB -0.567 37.935 38.487 0.026 0.000 1.130 88 N HN 0.674 nan 8.380 nan 0.000 0.591 89 E N 0.724 120.946 120.200 0.036 0.000 2.283 89 E HA 0.290 4.640 4.350 -0.000 0.000 0.267 89 E C 1.231 177.855 176.600 0.041 0.000 1.045 89 E CA -0.317 56.108 56.400 0.042 0.000 0.884 89 E CB 0.565 30.298 29.700 0.054 0.000 1.106 89 E HN 0.440 nan 8.360 nan 0.000 0.408 90 N N 0.286 119.012 118.700 0.043 0.000 2.160 90 N HA 0.104 4.844 4.740 -0.000 0.000 0.226 90 N C -0.570 174.974 175.510 0.056 0.000 1.256 90 N CA -0.145 52.931 53.050 0.043 0.000 0.890 90 N CB 0.767 39.274 38.487 0.034 0.000 1.116 90 N HN 0.128 nan 8.380 nan 0.000 0.517 91 K N -0.335 120.106 120.400 0.069 0.000 2.527 91 K HA 0.565 4.885 4.320 -0.000 0.000 0.260 91 K C -1.800 174.875 176.600 0.125 0.000 0.937 91 K CA -0.665 55.677 56.287 0.091 0.000 0.826 91 K CB 3.217 35.761 32.500 0.073 0.000 1.359 91 K HN -0.138 nan 8.250 nan 0.000 0.434 92 V N 4.004 124.020 119.914 0.170 0.000 2.487 92 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 92 V C -1.215 175.037 176.094 0.263 0.000 1.028 92 V CA -0.893 61.539 62.300 0.220 0.000 0.860 92 V CB 1.555 33.462 31.823 0.140 0.000 0.991 92 V HN 0.486 nan 8.190 nan 0.000 0.427 93 L N 5.855 127.224 121.223 0.243 0.000 2.345 93 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 93 L C -0.141 176.866 176.870 0.229 0.000 0.999 93 L CA -0.514 54.440 54.840 0.190 0.000 0.849 93 L CB 1.424 43.555 42.059 0.120 0.000 1.220 93 L HN 0.341 nan 8.230 nan 0.000 0.422 94 V N 4.879 124.932 119.914 0.231 0.000 2.421 94 V HA 0.002 4.121 4.120 -0.000 0.000 0.271 94 V C 1.522 177.697 176.094 0.136 0.000 1.031 94 V CA -0.207 62.210 62.300 0.195 0.000 1.032 94 V CB 1.311 33.239 31.823 0.175 0.000 1.009 94 V HN 0.550 nan 8.190 nan 0.000 0.477 95 L N 3.150 124.456 121.223 0.139 0.000 2.068 95 L HA 0.216 4.556 4.340 -0.000 0.000 0.204 95 L C 0.783 177.713 176.870 0.100 0.000 1.076 95 L CA 1.424 56.329 54.840 0.108 0.000 0.753 95 L CB -0.524 41.603 42.059 0.114 0.000 0.910 95 L HN 0.892 nan 8.230 nan 0.000 0.439 96 D N -2.901 117.571 120.400 0.120 0.000 2.745 96 D HA 0.401 5.041 4.640 -0.000 0.000 0.221 96 D C -1.060 175.291 176.300 0.085 0.000 1.237 96 D CA -0.195 53.882 54.000 0.128 0.000 0.781 96 D CB 1.533 42.464 40.800 0.218 0.000 1.575 96 D HN -0.122 nan 8.370 nan 0.000 0.482 97 T N 0.854 115.317 114.554 -0.151 0.000 2.889 97 T HA 0.422 4.772 4.350 -0.000 0.000 0.315 97 T C -0.986 173.284 174.700 -0.717 0.000 1.291 97 T CA -0.499 61.279 62.100 -0.537 0.000 1.028 97 T CB 1.237 69.770 68.868 -0.558 0.000 1.235 97 T HN 0.425 nan 8.240 nan 0.000 0.491 98 D N 1.193 121.056 120.400 -0.894 0.000 2.433 98 D HA 0.124 4.763 4.640 -0.000 0.000 0.211 98 D C 0.600 176.827 176.300 -0.121 0.000 1.114 98 D CA -0.020 53.728 54.000 -0.420 0.000 0.837 98 D CB -0.187 40.452 40.800 -0.268 0.000 0.984 98 D HN 0.651 nan 8.370 nan 0.000 0.505 99 Y N 0.078 120.333 120.300 -0.076 0.000 3.296 99 Y HA -0.326 4.224 4.550 -0.000 0.000 0.436 99 Y C 1.421 177.343 175.900 0.036 0.000 1.303 99 Y CA 1.642 59.781 58.100 0.065 0.000 2.243 99 Y CB -1.510 36.972 38.460 0.036 0.000 0.885 99 Y HN 0.136 nan 8.280 nan 0.000 0.475 100 K N -0.354 120.104 120.400 0.095 0.000 2.354 100 K HA 0.239 4.559 4.320 -0.000 0.000 0.194 100 K C 1.515 178.078 176.600 -0.061 0.000 1.038 100 K CA 0.770 57.057 56.287 0.001 0.000 1.052 100 K CB 0.455 32.972 32.500 0.028 0.000 0.861 100 K HN 0.292 nan 8.250 nan 0.000 0.535 101 K N -0.921 119.469 120.400 -0.018 0.000 2.585 101 K HA 0.145 4.464 4.320 -0.000 0.000 0.198 101 K C -0.849 175.897 176.600 0.243 0.000 1.403 101 K CA -0.078 56.254 56.287 0.076 0.000 1.021 101 K CB 0.841 33.455 32.500 0.190 0.000 1.558 101 K HN 0.073 nan 8.250 nan 0.000 0.524 102 Y N -0.690 119.783 120.300 0.289 0.000 2.571 102 Y HA 0.679 5.229 4.550 -0.000 0.000 0.341 102 Y C -1.688 174.446 175.900 0.390 0.000 1.076 102 Y CA -1.455 56.887 58.100 0.403 0.000 1.029 102 Y CB 1.293 39.868 38.460 0.191 0.000 1.308 102 Y HN -0.137 nan 8.280 nan 0.000 0.461 103 L N 4.390 125.816 121.223 0.339 0.000 2.431 103 L HA 0.704 5.043 4.340 -0.000 0.000 0.266 103 L C -2.011 174.936 176.870 0.128 0.000 0.978 103 L CA -0.815 54.006 54.840 -0.032 0.000 0.822 103 L CB 1.973 43.637 42.059 -0.659 0.000 1.310 103 L HN 0.836 nan 8.230 nan 0.000 0.409 104 L N 5.330 126.666 121.223 0.189 0.000 2.341 104 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 104 L C -0.872 176.128 176.870 0.217 0.000 1.005 104 L CA -0.626 54.320 54.840 0.177 0.000 0.818 104 L CB 1.583 43.785 42.059 0.239 0.000 1.259 104 L HN 0.622 nan 8.230 nan 0.000 0.418 105 F N 0.775 120.742 119.950 0.027 0.000 2.685 105 F HA 0.835 5.362 4.527 -0.000 0.000 0.315 105 F C -1.105 174.729 175.800 0.057 0.000 1.126 105 F CA -1.138 56.873 58.000 0.019 0.000 0.950 105 F CB 1.303 40.272 39.000 -0.052 0.000 1.360 105 F HN 0.348 nan 8.300 nan 0.000 0.469 106 c N 2.321 120.989 118.600 0.114 0.000 2.802 106 c HA 0.856 5.425 4.570 -0.000 0.000 0.307 106 c C -0.497 173.699 174.090 0.175 0.000 1.222 106 c CA -0.842 55.493 56.329 0.010 0.000 1.580 106 c CB 1.811 44.343 42.510 0.036 0.000 2.119 106 c HN 0.925 nan 8.230 nan 0.000 0.479 107 M N 2.044 121.703 119.600 0.099 0.000 2.464 107 M HA 0.853 5.333 4.480 -0.000 0.000 0.308 107 M C -1.033 175.310 176.300 0.072 0.000 1.127 107 M CA -0.236 55.145 55.300 0.134 0.000 0.913 107 M CB 2.076 34.777 32.600 0.168 0.000 1.689 107 M HN 0.860 nan 8.290 nan 0.000 0.445 108 E N 1.083 121.325 120.200 0.070 0.000 2.423 108 E HA 0.399 4.748 4.350 -0.000 0.000 0.280 108 E C -1.903 174.724 176.600 0.045 0.000 1.030 108 E CA -1.051 55.378 56.400 0.048 0.000 0.812 108 E CB 1.734 31.458 29.700 0.039 0.000 1.313 108 E HN 0.727 nan 8.360 nan 0.000 0.456 109 N N 0.575 119.295 118.700 0.034 0.000 2.476 109 N HA 0.186 4.925 4.740 -0.000 0.000 0.257 109 N C 0.422 175.947 175.510 0.025 0.000 0.970 109 N CA 0.615 53.683 53.050 0.030 0.000 0.938 109 N CB 1.617 40.120 38.487 0.026 0.000 1.144 109 N HN 0.736 nan 8.380 nan 0.000 0.500 110 S N 2.873 118.588 115.700 0.025 0.000 2.419 110 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 110 S C 1.818 176.427 174.600 0.016 0.000 1.019 110 S CA 1.626 59.838 58.200 0.020 0.000 0.982 110 S CB -0.089 63.122 63.200 0.019 0.000 0.789 110 S HN 0.710 nan 8.310 nan 0.000 0.490 111 A N 0.205 123.035 122.820 0.015 0.000 1.902 111 A HA 0.333 4.653 4.320 -0.000 0.000 0.217 111 A C 1.636 179.227 177.584 0.012 0.000 1.181 111 A CA 1.949 53.993 52.037 0.012 0.000 0.623 111 A CB -0.698 18.309 19.000 0.012 0.000 0.818 111 A HN 0.898 nan 8.150 nan 0.000 0.443 112 E N 0.032 120.240 120.200 0.013 0.000 3.406 112 E HA 0.438 4.787 4.350 -0.000 0.000 0.210 112 E C -1.987 174.622 176.600 0.015 0.000 1.167 112 E CA -1.021 55.387 56.400 0.012 0.000 1.132 112 E CB -0.040 29.667 29.700 0.012 0.000 1.309 112 E HN 0.501 nan 8.360 nan 0.000 0.424 113 P HA -0.137 nan 4.420 nan 0.000 0.228 113 P C 0.786 178.096 177.300 0.016 0.000 1.151 113 P CA 1.142 64.252 63.100 0.016 0.000 0.770 113 P CB 0.537 32.245 31.700 0.013 0.000 0.786 114 E N -0.412 119.798 120.200 0.017 0.000 2.399 114 E HA 0.021 4.370 4.350 -0.000 0.000 0.205 114 E C 1.996 178.612 176.600 0.026 0.000 0.906 114 E CA 0.212 56.626 56.400 0.022 0.000 0.998 114 E CB -0.147 29.567 29.700 0.025 0.000 1.002 114 E HN 0.030 nan 8.360 nan 0.000 0.501 115 Q N 0.231 120.042 119.800 0.018 0.000 2.344 115 Q HA 0.157 4.497 4.340 -0.000 0.000 0.212 115 Q C 1.263 177.274 176.000 0.017 0.000 0.943 115 Q CA 0.927 56.739 55.803 0.015 0.000 0.955 115 Q CB -0.110 28.634 28.738 0.009 0.000 1.000 115 Q HN 0.149 nan 8.270 nan 0.000 0.488 116 S N -1.914 113.798 115.700 0.020 0.000 2.483 116 S HA 0.176 4.646 4.470 -0.000 0.000 0.280 116 S C -0.110 174.502 174.600 0.021 0.000 1.059 116 S CA -0.084 58.128 58.200 0.021 0.000 1.359 116 S CB 0.067 63.280 63.200 0.022 0.000 1.171 116 S HN 0.590 nan 8.310 nan 0.000 0.625 117 L N 3.661 124.895 121.223 0.017 0.000 2.361 117 L HA 0.752 5.092 4.340 -0.000 0.000 0.278 117 L C -0.276 176.594 176.870 -0.001 0.000 1.113 117 L CA 0.296 55.142 54.840 0.009 0.000 0.849 117 L CB 0.552 42.612 42.059 0.002 0.000 1.155 117 L HN 0.223 nan 8.230 nan 0.000 0.452 118 A N 4.865 127.680 122.820 -0.008 0.000 2.386 118 A HA 0.793 5.113 4.320 -0.000 0.000 0.311 118 A C -1.073 176.464 177.584 -0.079 0.000 1.068 118 A CA -0.539 51.480 52.037 -0.031 0.000 0.743 118 A CB 1.166 20.151 19.000 -0.025 0.000 1.258 118 A HN 0.770 nan 8.150 nan 0.000 0.429 119 c N 1.112 119.666 118.600 -0.077 0.000 2.626 119 c HA 0.745 5.314 4.570 -0.000 0.000 0.310 119 c C -0.254 173.785 174.090 -0.084 0.000 1.191 119 c CA -0.641 55.613 56.329 -0.125 0.000 1.517 119 c CB 1.466 43.993 42.510 0.028 0.000 2.102 119 c HN 0.922 nan 8.230 nan 0.000 0.479 120 Q N 0.237 119.741 119.800 -0.494 0.000 2.387 120 Q HA 0.494 4.834 4.340 -0.000 0.000 0.273 120 Q C -1.033 174.533 176.000 -0.724 0.000 1.089 120 Q CA -0.433 55.040 55.803 -0.551 0.000 0.824 120 Q CB 2.489 30.884 28.738 -0.573 0.000 1.367 120 Q HN 0.826 nan 8.270 nan 0.000 0.443 121 C N 3.775 122.483 119.300 -0.986 0.000 2.239 121 C HA 0.511 4.970 4.460 -0.000 0.000 0.323 121 C C -0.368 174.521 174.990 -0.168 0.000 1.205 121 C CA -0.462 58.134 59.018 -0.702 0.000 1.584 121 C CB -1.186 25.973 27.740 -0.969 0.000 2.201 121 C HN 0.635 nan 8.230 nan 0.000 0.475 122 L N 7.153 128.407 121.223 0.051 0.000 2.312 122 L HA 0.693 5.032 4.340 -0.000 0.000 0.281 122 L C 0.243 177.429 176.870 0.527 0.000 1.070 122 L CA -0.359 54.651 54.840 0.285 0.000 0.805 122 L CB 1.199 43.354 42.059 0.160 0.000 1.174 122 L HN 0.573 nan 8.230 nan 0.000 0.434 123 V N 0.097 120.337 119.914 0.544 0.000 2.864 123 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 123 V C 0.799 177.069 176.094 0.292 0.000 1.073 123 V CA -0.968 61.587 62.300 0.426 0.000 0.956 123 V CB 2.234 34.204 31.823 0.245 0.000 1.023 123 V HN 0.675 nan 8.190 nan 0.000 0.435 124 R N 0.943 121.412 120.500 -0.052 0.000 2.115 124 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 124 R C 0.937 177.264 176.300 0.044 0.000 1.100 124 R CA 1.464 57.382 56.100 -0.303 0.000 0.980 124 R CB -0.139 29.915 30.300 -0.410 0.000 0.875 124 R HN 0.995 nan 8.270 nan 0.000 0.445 125 T N -1.250 113.349 114.554 0.075 0.000 2.924 125 T HA 0.372 4.721 4.350 -0.000 0.000 0.291 125 T C -2.596 171.962 174.700 -0.237 0.000 1.045 125 T CA -2.134 59.966 62.100 0.000 0.000 1.015 125 T CB 2.839 71.683 68.868 -0.040 0.000 1.103 125 T HN -0.115 nan 8.240 nan 0.000 0.496 126 P HA 0.292 nan 4.420 nan 0.000 0.238 126 P C -0.651 176.490 177.300 -0.266 0.000 1.714 126 P CA 0.075 62.760 63.100 -0.691 0.000 0.908 126 P CB -0.334 30.885 31.700 -0.802 0.000 1.893 127 E N -0.370 119.745 120.200 -0.143 0.000 2.275 127 E HA 0.231 4.581 4.350 -0.000 0.000 0.270 127 E C -0.838 175.755 176.600 -0.013 0.000 0.882 127 E CA -1.211 55.152 56.400 -0.062 0.000 0.758 127 E CB 3.143 32.815 29.700 -0.046 0.000 1.195 127 E HN -0.118 nan 8.360 nan 0.000 0.419 128 V N 3.383 123.298 119.914 0.003 0.000 2.434 128 V HA -0.022 4.098 4.120 -0.000 0.000 0.281 128 V C -0.634 175.474 176.094 0.023 0.000 1.005 128 V CA 0.638 62.951 62.300 0.023 0.000 1.089 128 V CB 0.470 32.306 31.823 0.022 0.000 0.978 128 V HN 0.624 nan 8.190 nan 0.000 0.474 129 D N 4.559 124.981 120.400 0.037 0.000 2.168 129 D HA 0.322 4.962 4.640 -0.000 0.000 0.246 129 D C 0.526 176.842 176.300 0.026 0.000 1.050 129 D CA -0.303 53.720 54.000 0.039 0.000 0.857 129 D CB 1.825 42.665 40.800 0.067 0.000 1.169 129 D HN 0.631 nan 8.370 nan 0.000 0.453 130 D N 2.016 122.426 120.400 0.017 0.000 2.324 130 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 130 D C 1.191 177.485 176.300 -0.010 0.000 0.984 130 D CA 0.136 54.140 54.000 0.007 0.000 0.885 130 D CB 0.419 41.223 40.800 0.007 0.000 0.996 130 D HN 0.614 nan 8.370 nan 0.000 0.505 131 E N 1.418 121.609 120.200 -0.015 0.000 2.110 131 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 131 E C 1.947 178.457 176.600 -0.151 0.000 0.988 131 E CA 0.670 57.038 56.400 -0.054 0.000 0.804 131 E CB 0.184 29.874 29.700 -0.016 0.000 0.745 131 E HN 0.090 nan 8.360 nan 0.000 0.458 132 A N 1.023 123.771 122.820 -0.121 0.000 1.873 132 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 132 A C 2.123 179.666 177.584 -0.068 0.000 1.186 132 A CA 1.321 53.254 52.037 -0.174 0.000 0.616 132 A CB -0.359 18.645 19.000 0.007 0.000 0.823 132 A HN 0.235 nan 8.150 nan 0.000 0.442 133 M N -0.854 118.746 119.600 -0.001 0.000 2.374 133 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 133 M C 1.762 178.110 176.300 0.079 0.000 1.067 133 M CA 1.346 56.688 55.300 0.070 0.000 1.103 133 M CB -0.911 31.720 32.600 0.051 0.000 1.402 133 M HN 0.629 nan 8.290 nan 0.000 0.444 134 E N -0.860 119.346 120.200 0.010 0.000 2.413 134 E HA -0.027 4.322 4.350 -0.000 0.000 0.203 134 E C 1.738 178.319 176.600 -0.031 0.000 0.957 134 E CA 0.056 56.450 56.400 -0.010 0.000 0.950 134 E CB 0.523 30.210 29.700 -0.022 0.000 0.957 134 E HN 0.292 nan 8.360 nan 0.000 0.497 135 K N -0.117 120.244 120.400 -0.066 0.000 2.148 135 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 135 K C 1.663 178.270 176.600 0.011 0.000 1.050 135 K CA 0.930 57.168 56.287 -0.082 0.000 0.942 135 K CB -0.047 32.308 32.500 -0.242 0.000 0.724 135 K HN 0.072 nan 8.250 nan 0.000 0.446 136 F N 2.028 121.906 119.950 -0.120 0.000 2.163 136 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 136 F C 1.487 177.243 175.800 -0.073 0.000 1.094 136 F CA 1.341 59.291 58.000 -0.083 0.000 1.290 136 F CB -0.169 38.791 39.000 -0.067 0.000 1.017 136 F HN 0.002 nan 8.300 nan 0.000 0.483 137 D N 0.395 120.735 120.400 -0.099 0.000 2.123 137 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 137 D C 2.242 178.431 176.300 -0.186 0.000 0.992 137 D CA 1.278 55.165 54.000 -0.189 0.000 0.833 137 D CB -0.399 40.349 40.800 -0.087 0.000 0.954 137 D HN 0.278 nan 8.370 nan 0.000 0.455 138 K N 0.435 120.763 120.400 -0.119 0.000 2.063 138 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 138 K C 1.942 178.474 176.600 -0.114 0.000 1.048 138 K CA 1.317 57.547 56.287 -0.095 0.000 0.928 138 K CB -0.033 32.433 32.500 -0.058 0.000 0.713 138 K HN 0.061 nan 8.250 nan 0.000 0.442 139 A N 0.862 123.602 122.820 -0.134 0.000 1.897 139 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 139 A C 1.930 179.393 177.584 -0.203 0.000 1.181 139 A CA 0.920 52.879 52.037 -0.130 0.000 0.620 139 A CB -0.395 18.554 19.000 -0.085 0.000 0.821 139 A HN 0.253 nan 8.150 nan 0.000 0.443 140 L N 0.030 121.050 121.223 -0.338 0.000 2.191 140 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 140 L C 2.977 179.705 176.870 -0.237 0.000 1.103 140 L CA 2.290 56.910 54.840 -0.365 0.000 0.769 140 L CB -0.973 40.764 42.059 -0.537 0.000 0.908 140 L HN 0.518 nan 8.230 nan 0.000 0.438 141 K N -0.684 119.604 120.400 -0.187 0.000 2.288 141 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 141 K C 2.063 178.594 176.600 -0.115 0.000 1.048 141 K CA 1.158 57.361 56.287 -0.140 0.000 0.956 141 K CB -0.900 31.535 32.500 -0.110 0.000 0.746 141 K HN 0.414 nan 8.250 nan 0.000 0.461 142 A N -0.110 122.644 122.820 -0.109 0.000 2.147 142 A HA 0.424 4.743 4.320 -0.000 0.000 0.211 142 A C 0.932 178.464 177.584 -0.086 0.000 1.160 142 A CA -0.080 51.908 52.037 -0.083 0.000 0.781 142 A CB 0.047 19.008 19.000 -0.065 0.000 0.842 142 A HN 0.388 nan 8.150 nan 0.000 0.475 143 L N 0.471 121.625 121.223 -0.114 0.000 2.360 143 L HA 0.341 4.680 4.340 -0.000 0.000 0.271 143 L C -2.030 174.759 176.870 -0.134 0.000 1.057 143 L CA -2.130 52.645 54.840 -0.109 0.000 0.803 143 L CB 1.184 43.170 42.059 -0.121 0.000 1.207 143 L HN 0.012 nan 8.230 nan 0.000 0.445 144 P HA 0.126 nan 4.420 nan 0.000 0.220 144 P C -0.787 176.371 177.300 -0.237 0.000 1.806 144 P CA -0.233 62.784 63.100 -0.139 0.000 0.976 144 P CB 0.202 31.894 31.700 -0.013 0.000 1.952 145 M N 1.384 120.789 119.600 -0.325 0.000 2.216 145 M HA 0.206 4.686 4.480 -0.000 0.000 0.356 145 M C 0.772 176.760 176.300 -0.519 0.000 1.205 145 M CA -0.302 54.825 55.300 -0.289 0.000 1.122 145 M CB 0.176 32.645 32.600 -0.218 0.000 1.571 145 M HN 0.240 nan 8.290 nan 0.000 0.464 146 H N 1.210 120.250 119.070 -0.049 0.000 3.058 146 H HA 0.535 5.091 4.556 -0.001 0.000 0.266 146 H C -0.533 174.771 175.328 -0.040 0.000 1.135 146 H CA -0.077 55.946 56.048 -0.042 0.000 1.174 146 H CB 1.253 30.995 29.762 -0.033 0.000 1.581 146 H HN 0.573 nan 8.280 nan 0.000 0.553 147 I N 1.009 121.592 120.570 0.022 0.000 2.722 147 I HA 0.470 4.640 4.170 -0.000 0.000 0.295 147 I C -1.495 174.604 176.117 -0.031 0.000 1.161 147 I CA -0.853 60.446 61.300 -0.002 0.000 1.032 147 I CB 1.673 39.678 38.000 0.009 0.000 1.244 147 I HN -0.015 nan 8.210 nan 0.000 0.421 148 R N 7.140 127.617 120.500 -0.038 0.000 2.673 148 R HA 0.777 5.117 4.340 -0.000 0.000 0.281 148 R C -1.821 174.444 176.300 -0.060 0.000 0.991 148 R CA -0.934 55.147 56.100 -0.032 0.000 0.896 148 R CB 2.054 32.330 30.300 -0.041 0.000 1.201 148 R HN 0.465 nan 8.270 nan 0.000 0.457 149 L N 0.494 121.667 121.223 -0.082 0.000 2.388 149 L HA 0.688 5.027 4.340 -0.000 0.000 0.264 149 L C -0.462 176.208 176.870 -0.334 0.000 0.998 149 L CA -0.866 53.828 54.840 -0.244 0.000 0.817 149 L CB 2.394 44.254 42.059 -0.332 0.000 1.338 149 L HN 0.700 nan 8.230 nan 0.000 0.414 150 S N 0.302 115.723 115.700 -0.465 0.000 2.570 150 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 150 S C -1.080 173.172 174.600 -0.580 0.000 1.099 150 S CA -0.723 57.237 58.200 -0.399 0.000 0.913 150 S CB 1.741 64.868 63.200 -0.122 0.000 1.085 150 S HN 0.295 nan 8.310 nan 0.000 0.480 151 F N 1.083 121.063 119.950 0.051 0.000 2.522 151 F HA 0.473 5.000 4.527 -0.000 0.000 0.324 151 F C 0.782 176.599 175.800 0.029 0.000 1.077 151 F CA -0.973 57.059 58.000 0.054 0.000 0.944 151 F CB 1.179 40.235 39.000 0.095 0.000 1.175 151 F HN 0.567 nan 8.300 nan 0.000 0.468 152 N N 1.203 120.021 118.700 0.198 0.000 2.231 152 N HA 0.197 4.937 4.740 -0.000 0.000 0.223 152 N C -2.116 173.436 175.510 0.070 0.000 1.329 152 N CA -0.592 52.516 53.050 0.097 0.000 0.889 152 N CB 0.055 38.585 38.487 0.072 0.000 1.125 152 N HN 0.562 nan 8.380 nan 0.000 0.447 153 P HA 0.147 nan 4.420 nan 0.000 0.220 153 P C -0.164 177.126 177.300 -0.016 0.000 1.778 153 P CA 0.567 63.657 63.100 -0.016 0.000 0.912 153 P CB -0.216 nan 31.700 nan 0.000 1.861 154 T N -2.063 112.491 114.554 0.000 0.000 3.764 154 T HA -0.025 4.325 4.350 -0.000 0.000 0.300 154 T C 1.898 176.601 174.700 0.005 0.000 0.943 154 T CA 0.361 62.460 62.100 -0.000 0.000 1.151 154 T CB -0.307 68.569 68.868 0.013 0.000 1.116 154 T HN 0.287 nan 8.240 nan 0.000 0.483 155 Q N 1.045 120.870 119.800 0.041 0.000 2.226 155 Q HA 0.096 4.435 4.340 -0.000 0.000 0.204 155 Q C 1.969 177.956 176.000 -0.023 0.000 0.975 155 Q CA 1.112 56.938 55.803 0.038 0.000 0.866 155 Q CB -0.193 28.647 28.738 0.171 0.000 0.915 155 Q HN 0.460 nan 8.270 nan 0.000 0.440 156 L N -0.033 121.191 121.223 0.002 0.000 2.240 156 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 156 L C 2.007 178.839 176.870 -0.064 0.000 1.106 156 L CA 0.795 55.617 54.840 -0.030 0.000 0.793 156 L CB -0.054 41.959 42.059 -0.076 0.000 0.927 156 L HN 0.206 nan 8.230 nan 0.000 0.446 157 E N 0.055 120.209 120.200 -0.077 0.000 2.152 157 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 157 E C 2.221 178.827 176.600 0.011 0.000 0.983 157 E CA 1.270 57.648 56.400 -0.037 0.000 0.818 157 E CB 0.205 29.878 29.700 -0.044 0.000 0.758 157 E HN 0.543 nan 8.360 nan 0.000 0.467 158 E N 0.133 120.318 120.200 -0.024 0.000 2.340 158 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 158 E C 1.149 177.680 176.600 -0.115 0.000 0.996 158 E CA 0.414 56.786 56.400 -0.046 0.000 0.869 158 E CB -0.196 nan 29.700 nan 0.000 0.835 158 E HN 0.092 nan 8.360 nan 0.000 0.493 159 Q N -1.127 118.575 119.800 -0.162 0.000 2.561 159 Q HA -0.291 4.049 4.340 -0.000 0.000 0.449 159 Q C 1.535 177.074 176.000 -0.769 0.000 0.575 159 Q CA 2.024 57.577 55.803 -0.417 0.000 1.008 159 Q CB -2.089 26.488 28.738 -0.268 0.000 1.835 159 Q HN 0.777 nan 8.270 nan 0.000 1.046 160 c N 0.000 118.131 118.600 -0.782 0.000 2.653 160 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 160 c CA 0.000 55.905 56.329 -0.707 0.000 1.963 160 c CB 0.000 42.302 42.510 -0.346 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568