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 1bs7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 V N 3.586 123.518 119.914 0.030 0.000 2.455 2 V HA 0.332 4.452 4.120 0.000 0.000 0.273 2 V C 0.132 176.233 176.094 0.011 0.000 1.045 2 V CA -0.253 62.063 62.300 0.027 0.000 0.976 2 V CB 0.128 31.970 31.823 0.032 0.000 0.993 2 V HN 0.677 nan 8.190 nan 0.000 0.475 3 L N 3.846 125.069 121.223 -0.000 0.000 2.416 3 L HA 0.487 4.827 4.340 0.000 0.000 0.262 3 L C 0.388 177.248 176.870 -0.016 0.000 1.093 3 L CA -0.384 54.448 54.840 -0.015 0.000 0.801 3 L CB 0.666 42.707 42.059 -0.031 0.000 1.191 3 L HN 0.581 nan 8.230 nan 0.000 0.459 4 Q N 0.826 120.610 119.800 -0.026 0.000 2.267 4 Q HA 0.358 4.698 4.340 0.000 0.000 0.255 4 Q C -1.340 174.635 176.000 -0.042 0.000 0.923 4 Q CA -0.561 55.222 55.803 -0.033 0.000 0.925 4 Q CB 1.704 30.415 28.738 -0.045 0.000 1.195 4 Q HN 0.428 nan 8.270 nan 0.000 0.417 5 V N 5.902 125.801 119.914 -0.025 0.000 2.407 5 V HA 0.248 4.368 4.120 0.000 0.000 0.278 5 V C 0.303 176.378 176.094 -0.030 0.000 1.037 5 V CA -0.527 61.774 62.300 0.002 0.000 0.900 5 V CB 1.058 32.927 31.823 0.077 0.000 0.983 5 V HN 0.740 nan 8.190 nan 0.000 0.459 6 L N 5.561 126.772 121.223 -0.019 0.000 2.452 6 L HA 0.411 4.751 4.340 0.000 0.000 0.267 6 L C 0.164 177.127 176.870 0.155 0.000 1.188 6 L CA -0.085 54.735 54.840 -0.034 0.000 0.821 6 L CB 0.026 42.085 42.059 -0.001 0.000 1.102 6 L HN 0.662 nan 8.230 nan 0.000 0.470 7 H N 1.061 120.127 119.070 -0.006 0.000 2.731 7 H HA 0.465 5.021 4.556 0.000 0.000 0.368 7 H C -0.265 175.056 175.328 -0.011 0.000 1.168 7 H CA -1.259 54.786 56.048 -0.005 0.000 1.181 7 H CB 2.211 31.971 29.762 -0.002 0.000 1.743 7 H HN 0.536 nan 8.280 nan 0.000 0.547 8 I N 0.463 121.098 120.570 0.108 0.000 2.813 8 I HA 0.108 4.278 4.170 0.000 0.000 0.287 8 I C -1.936 174.210 176.117 0.048 0.000 1.196 8 I CA -1.599 59.724 61.300 0.038 0.000 1.421 8 I CB 0.445 38.433 38.000 -0.019 0.000 1.365 8 I HN 0.467 nan 8.210 nan 0.000 0.591 9 P HA 0.075 nan 4.420 nan 0.000 0.254 9 P C -0.333 176.969 177.300 0.005 0.000 1.620 9 P CA -0.093 63.009 63.100 0.004 0.000 1.050 9 P CB -0.140 31.557 31.700 -0.005 0.000 1.539 10 D N 2.235 122.645 120.400 0.016 0.000 2.502 10 D HA -0.110 4.530 4.640 0.000 0.000 0.249 10 D C 1.057 177.363 176.300 0.010 0.000 1.188 10 D CA 0.486 54.492 54.000 0.011 0.000 0.890 10 D CB 0.861 41.670 40.800 0.014 0.000 1.140 10 D HN 0.364 nan 8.370 nan 0.000 0.505 11 E N 3.055 123.255 120.200 -0.001 0.000 2.494 11 E HA -0.030 4.320 4.350 0.000 0.000 0.193 11 E C 1.175 177.769 176.600 -0.009 0.000 1.074 11 E CA -0.010 56.385 56.400 -0.008 0.000 0.867 11 E CB 0.159 29.848 29.700 -0.019 0.000 0.924 11 E HN 0.376 nan 8.360 nan 0.000 0.502 12 R N 0.069 120.576 120.500 0.011 0.000 2.148 12 R HA 0.020 4.360 4.340 0.000 0.000 0.223 12 R C 1.515 177.877 176.300 0.103 0.000 1.088 12 R CA 0.330 56.448 56.100 0.030 0.000 0.985 12 R CB -0.088 30.271 30.300 0.098 0.000 0.880 12 R HN 0.156 nan 8.270 nan 0.000 0.451 13 L N 1.064 122.337 121.223 0.084 0.000 2.349 13 L HA -0.162 4.178 4.340 0.000 0.000 0.220 13 L C 1.487 178.402 176.870 0.074 0.000 1.130 13 L CA 1.647 56.542 54.840 0.093 0.000 0.791 13 L CB -0.414 41.684 42.059 0.065 0.000 0.918 13 L HN 0.114 nan 8.230 nan 0.000 0.444 14 R N -0.668 119.851 120.500 0.031 0.000 2.468 14 R HA 0.173 4.513 4.340 0.000 0.000 0.280 14 R C 0.287 176.582 176.300 -0.009 0.000 0.963 14 R CA -0.141 55.960 56.100 0.002 0.000 1.083 14 R CB 0.051 30.338 30.300 -0.022 0.000 1.200 14 R HN 0.247 nan 8.270 nan 0.000 0.541 15 K N 1.080 121.475 120.400 -0.008 0.000 2.218 15 K HA 0.273 4.593 4.320 0.000 0.000 0.276 15 K C -0.269 176.344 176.600 0.023 0.000 1.022 15 K CA -0.323 55.925 56.287 -0.064 0.000 0.946 15 K CB 1.923 34.239 32.500 -0.306 0.000 1.000 15 K HN -0.234 nan 8.250 nan 0.000 0.468 16 V N 3.352 123.266 119.914 0.001 0.000 2.408 16 V HA 0.195 4.315 4.120 0.000 0.000 0.267 16 V C 0.326 176.452 176.094 0.053 0.000 1.047 16 V CA -0.641 61.676 62.300 0.029 0.000 0.937 16 V CB 0.829 32.656 31.823 0.007 0.000 0.999 16 V HN 0.904 nan 8.190 nan 0.000 0.472 17 A N 6.438 129.309 122.820 0.085 0.000 2.406 17 A HA 0.436 4.756 4.320 0.000 0.000 0.243 17 A C 0.335 177.952 177.584 0.055 0.000 1.082 17 A CA -0.248 51.846 52.037 0.096 0.000 0.786 17 A CB 0.301 19.349 19.000 0.080 0.000 1.029 17 A HN 0.806 nan 8.150 nan 0.000 0.495 18 K N 1.220 121.652 120.400 0.052 0.000 2.098 18 K HA 0.425 4.745 4.320 0.000 0.000 0.258 18 K C -2.708 173.906 176.600 0.024 0.000 0.973 18 K CA -1.711 54.595 56.287 0.032 0.000 0.898 18 K CB 0.762 33.280 32.500 0.030 0.000 1.057 18 K HN 0.374 nan 8.250 nan 0.000 0.447 19 P HA -0.030 nan 4.420 nan 0.000 0.266 19 P C -0.596 176.712 177.300 0.013 0.000 1.195 19 P CA -0.210 62.897 63.100 0.012 0.000 0.768 19 P CB 0.459 32.163 31.700 0.008 0.000 0.838 20 V N 3.685 123.606 119.914 0.012 0.000 2.479 20 V HA -0.037 4.083 4.120 0.000 0.000 0.281 20 V C 1.790 177.891 176.094 0.012 0.000 1.031 20 V CA 0.546 62.853 62.300 0.012 0.000 1.038 20 V CB 0.329 32.160 31.823 0.014 0.000 0.981 20 V HN 0.715 nan 8.190 nan 0.000 0.478 21 E N 4.232 124.439 120.200 0.012 0.000 2.107 21 E HA -0.072 4.278 4.350 0.000 0.000 0.191 21 E C 0.703 177.311 176.600 0.013 0.000 0.982 21 E CA 0.906 57.313 56.400 0.011 0.000 0.809 21 E CB 0.421 30.127 29.700 0.010 0.000 0.756 21 E HN 0.807 nan 8.360 nan 0.000 0.459 22 E N -0.441 119.767 120.200 0.014 0.000 2.388 22 E HA 0.167 4.517 4.350 0.000 0.000 0.289 22 E C -1.639 174.973 176.600 0.020 0.000 0.944 22 E CA -0.538 55.872 56.400 0.017 0.000 0.792 22 E CB 1.984 31.693 29.700 0.015 0.000 1.239 22 E HN -0.043 nan 8.360 nan 0.000 0.412 23 V N 5.421 125.349 119.914 0.024 0.000 2.326 23 V HA 0.138 4.258 4.120 0.000 0.000 0.249 23 V C 0.114 176.223 176.094 0.026 0.000 1.114 23 V CA -0.185 62.132 62.300 0.029 0.000 1.028 23 V CB -1.149 30.697 31.823 0.039 0.000 1.170 23 V HN 0.573 nan 8.190 nan 0.000 0.494 24 N N 4.041 122.755 118.700 0.022 0.000 2.879 24 N HA 0.602 5.342 4.740 0.000 0.000 0.329 24 N C 0.986 176.509 175.510 0.021 0.000 1.337 24 N CA -0.258 52.804 53.050 0.020 0.000 0.844 24 N CB 0.945 39.442 38.487 0.017 0.000 1.236 24 N HN 0.198 nan 8.380 nan 0.000 0.601 25 A N -1.244 121.587 122.820 0.019 0.000 2.119 25 A HA -0.088 4.232 4.320 0.000 0.000 0.216 25 A C 1.855 179.450 177.584 0.019 0.000 1.152 25 A CA 1.135 53.184 52.037 0.020 0.000 0.708 25 A CB -1.007 18.004 19.000 0.018 0.000 0.805 25 A HN 0.844 nan 8.150 nan 0.000 0.460 26 E N 0.134 120.343 120.200 0.015 0.000 2.051 26 E HA -0.177 4.174 4.350 0.000 0.000 0.192 26 E C 1.626 178.234 176.600 0.013 0.000 0.991 26 E CA 1.325 57.733 56.400 0.013 0.000 0.799 26 E CB -0.155 29.551 29.700 0.010 0.000 0.748 26 E HN 0.432 nan 8.360 nan 0.000 0.449 27 I N 1.347 121.925 120.570 0.015 0.000 2.361 27 I HA -0.240 3.930 4.170 0.000 0.000 0.251 27 I C 2.285 178.414 176.117 0.020 0.000 1.133 27 I CA 1.443 62.751 61.300 0.014 0.000 1.413 27 I CB -1.021 36.989 38.000 0.018 0.000 1.073 27 I HN 0.301 nan 8.210 nan 0.000 0.424 28 Q N 0.079 119.897 119.800 0.029 0.000 2.311 28 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 28 Q C 2.113 178.142 176.000 0.047 0.000 0.954 28 Q CA 0.528 56.357 55.803 0.043 0.000 0.885 28 Q CB 0.085 28.849 28.738 0.044 0.000 0.963 28 Q HN 0.549 nan 8.270 nan 0.000 0.471 29 R N 0.142 120.662 120.500 0.034 0.000 2.200 29 R HA 0.049 4.389 4.340 0.000 0.000 0.208 29 R C 1.858 178.173 176.300 0.023 0.000 1.033 29 R CA 0.598 56.719 56.100 0.034 0.000 1.000 29 R CB -0.368 29.947 30.300 0.026 0.000 0.906 29 R HN 0.229 nan 8.270 nan 0.000 0.462 30 I N 1.502 122.077 120.570 0.008 0.000 2.163 30 I HA -0.271 3.899 4.170 0.000 0.000 0.243 30 I C 2.367 178.469 176.117 -0.024 0.000 1.085 30 I CA 1.277 62.568 61.300 -0.014 0.000 1.347 30 I CB -0.249 37.735 38.000 -0.026 0.000 1.044 30 I HN -0.114 nan 8.210 nan 0.000 0.408 31 V N 0.747 120.657 119.914 -0.007 0.000 2.332 31 V HA -0.327 3.793 4.120 0.000 0.000 0.248 31 V C 2.014 178.151 176.094 0.072 0.000 1.055 31 V CA 2.115 64.406 62.300 -0.014 0.000 1.038 31 V CB -0.660 31.198 31.823 0.058 0.000 0.651 31 V HN 0.424 nan 8.190 nan 0.000 0.450 32 D N -0.322 120.154 120.400 0.127 0.000 2.149 32 D HA -0.120 4.520 4.640 0.000 0.000 0.201 32 D C 1.923 178.315 176.300 0.153 0.000 0.972 32 D CA 1.135 55.249 54.000 0.189 0.000 0.835 32 D CB -0.298 40.577 40.800 0.124 0.000 0.966 32 D HN 0.447 nan 8.370 nan 0.000 0.476 33 D N 0.089 120.533 120.400 0.073 0.000 2.117 33 D HA -0.068 4.572 4.640 0.000 0.000 0.198 33 D C 2.192 178.503 176.300 0.017 0.000 0.982 33 D CA 0.511 54.539 54.000 0.046 0.000 0.828 33 D CB -0.199 40.609 40.800 0.014 0.000 0.967 33 D HN 0.235 nan 8.370 nan 0.000 0.464 34 M N -0.260 119.309 119.600 -0.051 0.000 2.108 34 M HA -0.176 4.304 4.480 0.000 0.000 0.261 34 M C 2.044 178.226 176.300 -0.196 0.000 1.066 34 M CA 1.235 56.442 55.300 -0.155 0.000 1.107 34 M CB -0.253 32.198 32.600 -0.248 0.000 1.356 34 M HN -0.056 nan 8.290 nan 0.000 0.406 35 F N 0.549 120.458 119.950 -0.068 0.000 2.075 35 F HA -0.193 4.334 4.527 0.000 0.000 0.297 35 F C 2.476 178.265 175.800 -0.018 0.000 1.113 35 F CA 1.625 59.547 58.000 -0.130 0.000 1.218 35 F CB -0.797 38.209 39.000 0.010 0.000 0.984 35 F HN 0.194 nan 8.300 nan 0.000 0.472 36 E N -0.526 119.851 120.200 0.295 0.000 2.097 36 E HA -0.211 4.139 4.350 0.000 0.000 0.196 36 E C 2.036 178.733 176.600 0.161 0.000 1.000 36 E CA 1.974 58.520 56.400 0.244 0.000 0.804 36 E CB -0.077 29.716 29.700 0.155 0.000 0.740 36 E HN 0.315 nan 8.360 nan 0.000 0.454 37 T N 0.772 115.372 114.554 0.076 0.000 2.777 37 T HA -0.146 4.204 4.350 0.000 0.000 0.266 37 T C 1.760 176.471 174.700 0.019 0.000 1.040 37 T CA 1.121 63.241 62.100 0.034 0.000 1.141 37 T CB -0.138 68.725 68.868 -0.008 0.000 0.868 37 T HN 0.215 nan 8.240 nan 0.000 0.444 38 M N 0.103 119.676 119.600 -0.045 0.000 2.059 38 M HA -0.149 4.331 4.480 0.000 0.000 0.259 38 M C 1.961 178.246 176.300 -0.026 0.000 1.072 38 M CA 1.890 57.124 55.300 -0.110 0.000 1.117 38 M CB -0.315 32.118 32.600 -0.278 0.000 1.320 38 M HN 0.231 nan 8.290 nan 0.000 0.408 39 Y N 0.301 120.656 120.300 0.092 0.000 2.207 39 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 39 Y C 2.651 178.579 175.900 0.047 0.000 1.156 39 Y CA 1.367 59.509 58.100 0.071 0.000 1.182 39 Y CB -1.454 37.051 38.460 0.075 0.000 0.979 39 Y HN 0.389 nan 8.280 nan 0.000 0.521 40 A N 0.146 123.085 122.820 0.199 0.000 1.877 40 A HA -0.144 4.176 4.320 0.000 0.000 0.216 40 A C 2.003 179.641 177.584 0.090 0.000 1.186 40 A CA 1.742 53.851 52.037 0.119 0.000 0.620 40 A CB -0.396 18.659 19.000 0.091 0.000 0.822 40 A HN 0.307 nan 8.150 nan 0.000 0.443 41 E N -0.063 120.182 120.200 0.076 0.000 2.482 41 E HA 0.001 4.351 4.350 0.000 0.000 0.196 41 E C -0.409 176.226 176.600 0.058 0.000 1.047 41 E CA 0.436 56.871 56.400 0.059 0.000 0.869 41 E CB -0.304 29.424 29.700 0.046 0.000 0.836 41 E HN 0.708 nan 8.360 nan 0.000 0.520 42 E N -0.123 120.125 120.200 0.080 0.000 2.287 42 E HA -0.154 4.196 4.350 0.000 0.000 0.229 42 E C 0.306 176.938 176.600 0.053 0.000 1.194 42 E CA 0.417 56.867 56.400 0.084 0.000 0.704 42 E CB -1.640 28.101 29.700 0.068 0.000 1.216 42 E HN 0.281 nan 8.360 nan 0.000 0.381 43 G N 0.299 109.116 108.800 0.029 0.000 2.521 43 G HA2 0.614 4.574 3.960 0.000 0.000 0.323 43 G HA3 0.614 4.574 3.960 0.000 0.000 0.323 43 G C 0.886 175.778 174.900 -0.012 0.000 1.211 43 G CA -0.321 44.778 45.100 -0.001 0.000 0.979 43 G HN 0.281 nan 8.290 nan 0.000 0.490 44 I N -2.609 117.943 120.570 -0.030 0.000 4.082 44 I HA 0.496 4.666 4.170 0.000 0.000 0.337 44 I C 0.628 176.716 176.117 -0.049 0.000 1.352 44 I CA -0.270 61.015 61.300 -0.026 0.000 1.097 44 I CB 0.655 38.647 38.000 -0.013 0.000 1.048 44 I HN 0.476 nan 8.210 nan 0.000 0.393 45 G N 1.718 110.476 108.800 -0.070 0.000 2.718 45 G HA2 0.663 4.623 3.960 0.000 0.000 0.295 45 G HA3 0.663 4.623 3.960 0.000 0.000 0.295 45 G C -2.172 172.684 174.900 -0.074 0.000 1.421 45 G CA -0.497 44.564 45.100 -0.065 0.000 0.902 45 G HN 0.041 nan 8.290 nan 0.000 0.501 46 L N 0.857 122.018 121.223 -0.104 0.000 2.493 46 L HA 0.823 5.163 4.340 0.000 0.000 0.265 46 L C -0.087 176.708 176.870 -0.124 0.000 0.954 46 L CA -0.454 54.311 54.840 -0.125 0.000 0.844 46 L CB 1.972 43.927 42.059 -0.173 0.000 1.302 46 L HN 1.000 nan 8.230 nan 0.000 0.405 47 A N 3.119 125.857 122.820 -0.137 0.000 2.312 47 A HA 0.744 5.064 4.320 0.000 0.000 0.326 47 A C 1.100 178.589 177.584 -0.157 0.000 1.172 47 A CA 0.069 52.043 52.037 -0.106 0.000 0.821 47 A CB 1.248 20.233 19.000 -0.026 0.000 1.166 47 A HN 1.227 nan 8.150 nan 0.000 0.493 48 A N 1.354 124.096 122.820 -0.129 0.000 1.927 48 A HA -0.198 4.122 4.320 0.000 0.000 0.220 48 A C 2.295 179.744 177.584 -0.225 0.000 1.185 48 A CA 2.973 54.916 52.037 -0.157 0.000 0.639 48 A CB -1.352 17.573 19.000 -0.125 0.000 0.820 48 A HN 1.665 nan 8.150 nan 0.000 0.451 49 T N -1.803 112.628 114.554 -0.205 0.000 2.977 49 T HA -0.179 4.171 4.350 0.000 0.000 0.271 49 T C 1.763 176.332 174.700 -0.218 0.000 1.105 49 T CA 1.776 63.711 62.100 -0.274 0.000 1.116 49 T CB -0.418 68.446 68.868 -0.007 0.000 0.878 49 T HN 0.652 nan 8.240 nan 0.000 0.509 50 Q N 0.384 120.055 119.800 -0.215 0.000 2.230 50 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 50 Q C 1.902 177.823 176.000 -0.131 0.000 0.963 50 Q CA 1.273 56.968 55.803 -0.180 0.000 0.866 50 Q CB 0.100 28.684 28.738 -0.255 0.000 0.931 50 Q HN 0.700 nan 8.270 nan 0.000 0.452 51 V N -2.606 117.212 119.914 -0.159 0.000 3.170 51 V HA 0.194 4.314 4.120 0.000 0.000 0.354 51 V C -0.184 175.819 176.094 -0.152 0.000 1.350 51 V CA 0.087 62.312 62.300 -0.127 0.000 1.244 51 V CB 0.061 31.819 31.823 -0.109 0.000 1.222 51 V HN 0.170 nan 8.190 nan 0.000 0.478 52 D N 0.418 120.689 120.400 -0.215 0.000 2.945 52 D HA -0.214 4.426 4.640 0.000 0.000 0.225 52 D C -0.245 175.848 176.300 -0.345 0.000 1.158 52 D CA 1.124 54.985 54.000 -0.232 0.000 0.805 52 D CB -1.292 39.494 40.800 -0.024 0.000 1.098 52 D HN 0.703 nan 8.370 nan 0.000 0.426 53 I N 1.343 121.649 120.570 -0.440 0.000 2.359 53 I HA 0.144 4.314 4.170 0.000 0.000 0.284 53 I C 0.447 176.325 176.117 -0.398 0.000 1.018 53 I CA -0.622 60.500 61.300 -0.297 0.000 1.173 53 I CB 1.296 39.202 38.000 -0.156 0.000 1.326 53 I HN -0.006 nan 8.210 nan 0.000 0.462 54 H N 6.638 125.699 119.070 -0.015 0.000 2.553 54 H HA 0.364 4.920 4.556 0.000 0.000 0.222 54 H C -0.520 174.804 175.328 -0.007 0.000 1.779 54 H CA -0.057 55.984 56.048 -0.011 0.000 1.241 54 H CB 0.137 29.894 29.762 -0.009 0.000 1.647 54 H HN 0.583 nan 8.280 nan 0.000 0.523 55 Q N 0.545 120.351 119.800 0.010 0.000 2.413 55 Q HA 0.379 4.719 4.340 0.000 0.000 0.276 55 Q C 0.051 176.052 176.000 0.002 0.000 1.099 55 Q CA -1.040 54.773 55.803 0.016 0.000 0.814 55 Q CB 2.490 31.231 28.738 0.005 0.000 1.379 55 Q HN 0.348 nan 8.270 nan 0.000 0.436 56 R N 1.593 122.101 120.500 0.012 0.000 3.152 56 R HA 0.174 4.514 4.340 0.000 0.000 0.209 56 R C -0.584 175.717 176.300 0.001 0.000 1.649 56 R CA 0.447 56.553 56.100 0.010 0.000 1.185 56 R CB -0.829 29.480 30.300 0.014 0.000 1.258 56 R HN 0.349 nan 8.270 nan 0.000 0.656 57 I N 2.444 123.006 120.570 -0.014 0.000 2.545 57 I HA 0.439 4.609 4.170 0.000 0.000 0.292 57 I C -0.255 175.835 176.117 -0.045 0.000 1.040 57 I CA -0.784 60.500 61.300 -0.027 0.000 1.068 57 I CB 2.145 40.117 38.000 -0.046 0.000 1.251 57 I HN 0.222 nan 8.210 nan 0.000 0.424 58 I N 6.100 126.643 120.570 -0.044 0.000 2.569 58 I HA 0.459 4.629 4.170 0.000 0.000 0.290 58 I C -0.739 175.303 176.117 -0.127 0.000 1.088 58 I CA -1.017 60.247 61.300 -0.060 0.000 1.047 58 I CB 2.314 40.319 38.000 0.008 0.000 1.237 58 I HN 0.264 nan 8.210 nan 0.000 0.421 59 V N 4.468 124.230 119.914 -0.254 0.000 2.628 59 V HA 0.731 4.851 4.120 0.000 0.000 0.306 59 V C -0.661 175.298 176.094 -0.226 0.000 1.045 59 V CA -0.483 61.557 62.300 -0.432 0.000 0.905 59 V CB 1.988 33.074 31.823 -1.229 0.000 0.997 59 V HN 0.607 nan 8.190 nan 0.000 0.436 60 I N 2.961 123.506 120.570 -0.042 0.000 2.569 60 I HA 0.602 4.772 4.170 0.000 0.000 0.290 60 I C -1.643 174.567 176.117 0.155 0.000 1.088 60 I CA -0.107 61.215 61.300 0.037 0.000 1.047 60 I CB 2.286 40.319 38.000 0.055 0.000 1.237 60 I HN 0.835 nan 8.210 nan 0.000 0.421 61 D N 4.511 124.979 120.400 0.113 0.000 2.479 61 D HA 0.317 4.957 4.640 0.000 0.000 0.246 61 D C 0.126 176.501 176.300 0.124 0.000 1.336 61 D CA -0.335 53.761 54.000 0.160 0.000 0.967 61 D CB 2.066 43.020 40.800 0.258 0.000 1.275 61 D HN 0.157 nan 8.370 nan 0.000 0.577 62 V N 1.982 121.952 119.914 0.092 0.000 2.871 62 V HA -0.008 4.113 4.120 0.000 0.000 0.256 62 V C 1.148 177.283 176.094 0.068 0.000 1.082 62 V CA 1.095 63.434 62.300 0.065 0.000 1.105 62 V CB -0.523 31.326 31.823 0.044 0.000 0.713 62 V HN 0.686 nan 8.190 nan 0.000 0.473 63 S N 0.251 115.998 115.700 0.079 0.000 2.531 63 S HA 0.069 4.539 4.470 0.000 0.000 0.279 63 S C 1.113 175.743 174.600 0.049 0.000 1.305 63 S CA 0.186 58.416 58.200 0.051 0.000 1.058 63 S CB 1.203 64.423 63.200 0.034 0.000 0.899 63 S HN 0.524 nan 8.310 nan 0.000 0.493 64 E N 3.780 123.994 120.200 0.024 0.000 2.136 64 E HA -0.306 4.044 4.350 0.000 0.000 0.202 64 E C 0.827 177.418 176.600 -0.015 0.000 1.019 64 E CA 2.235 58.640 56.400 0.009 0.000 0.819 64 E CB -0.246 29.454 29.700 -0.000 0.000 0.739 64 E HN 0.909 nan 8.360 nan 0.000 0.458 65 N N -0.911 117.772 118.700 -0.029 0.000 2.282 65 N HA 0.157 4.897 4.740 0.000 0.000 0.240 65 N C -0.976 174.475 175.510 -0.098 0.000 1.182 65 N CA -0.279 52.733 53.050 -0.064 0.000 0.874 65 N CB 0.758 39.214 38.487 -0.052 0.000 1.126 65 N HN -0.041 nan 8.380 nan 0.000 0.516 66 R N 1.222 121.674 120.500 -0.080 0.000 3.422 66 R HA -0.136 4.204 4.340 0.000 0.000 0.267 66 R C -0.864 175.375 176.300 -0.102 0.000 1.074 66 R CA 0.712 56.742 56.100 -0.117 0.000 0.718 66 R CB -2.691 27.329 30.300 -0.465 0.000 1.157 66 R HN 0.577 nan 8.270 nan 0.000 0.440 67 D N -1.240 119.125 120.400 -0.059 0.000 2.623 67 D HA 0.148 4.788 4.640 0.000 0.000 0.252 67 D C 0.126 176.399 176.300 -0.045 0.000 1.294 67 D CA -0.254 53.707 54.000 -0.064 0.000 0.824 67 D CB 0.674 41.439 40.800 -0.058 0.000 1.070 67 D HN 0.109 nan 8.370 nan 0.000 0.487 68 E N 0.891 121.075 120.200 -0.027 0.000 3.313 68 E HA 0.125 4.475 4.350 0.000 0.000 0.164 68 E C -0.375 176.228 176.600 0.006 0.000 0.947 68 E CA -0.425 55.965 56.400 -0.017 0.000 1.390 68 E CB 0.719 30.418 29.700 -0.002 0.000 1.058 68 E HN 0.175 nan 8.360 nan 0.000 0.436 69 R N 0.542 121.026 120.500 -0.028 0.000 2.478 69 R HA -0.087 4.253 4.340 0.000 0.000 0.277 69 R C 0.096 176.460 176.300 0.107 0.000 0.913 69 R CA 0.573 56.657 56.100 -0.027 0.000 1.125 69 R CB 0.060 30.068 30.300 -0.487 0.000 0.863 69 R HN -0.008 nan 8.270 nan 0.000 0.426 70 L N 3.971 125.353 121.223 0.265 0.000 2.356 70 L HA 0.428 4.768 4.340 0.000 0.000 0.277 70 L C -1.199 175.819 176.870 0.246 0.000 0.996 70 L CA -0.566 54.383 54.840 0.181 0.000 0.822 70 L CB 2.121 44.256 42.059 0.126 0.000 1.256 70 L HN 0.303 nan 8.230 nan 0.000 0.413 71 V N 6.331 126.360 119.914 0.193 0.000 2.417 71 V HA 0.502 4.622 4.120 0.000 0.000 0.291 71 V C -0.646 175.590 176.094 0.236 0.000 1.024 71 V CA -0.456 61.945 62.300 0.169 0.000 0.861 71 V CB 1.590 33.516 31.823 0.173 0.000 0.985 71 V HN 0.537 nan 8.190 nan 0.000 0.436 72 L N 6.492 127.820 121.223 0.175 0.000 2.345 72 L HA 0.579 4.919 4.340 0.000 0.000 0.274 72 L C -0.448 176.476 176.870 0.090 0.000 0.999 72 L CA 0.280 55.230 54.840 0.183 0.000 0.849 72 L CB 1.366 43.502 42.059 0.128 0.000 1.220 72 L HN 0.489 nan 8.230 nan 0.000 0.422 73 I N 4.003 124.629 120.570 0.093 0.000 2.378 73 I HA 0.345 4.515 4.170 0.000 0.000 0.291 73 I C -0.137 175.989 176.117 0.015 0.000 0.992 73 I CA -0.661 60.668 61.300 0.048 0.000 1.154 73 I CB 1.223 39.260 38.000 0.062 0.000 1.315 73 I HN 0.580 nan 8.210 nan 0.000 0.448 74 N N 4.448 123.150 118.700 0.004 0.000 2.714 74 N HA -0.118 4.622 4.740 0.000 0.000 0.253 74 N C -2.401 173.087 175.510 -0.036 0.000 1.024 74 N CA 0.225 53.268 53.050 -0.011 0.000 0.726 74 N CB -1.171 37.310 38.487 -0.010 0.000 0.908 74 N HN 0.366 nan 8.380 nan 0.000 0.542 75 P HA 0.086 nan 4.420 nan 0.000 0.271 75 P C -0.049 177.222 177.300 -0.048 0.000 1.216 75 P CA 0.403 63.467 63.100 -0.060 0.000 0.771 75 P CB 0.921 32.605 31.700 -0.027 0.000 0.864 76 E N 3.073 123.232 120.200 -0.068 0.000 2.222 76 E HA 0.386 4.736 4.350 0.000 0.000 0.267 76 E C -1.421 175.153 176.600 -0.044 0.000 0.884 76 E CA -1.178 55.194 56.400 -0.045 0.000 0.764 76 E CB 1.442 31.115 29.700 -0.044 0.000 1.169 76 E HN 0.205 nan 8.360 nan 0.000 0.413 77 L N 5.402 126.611 121.223 -0.024 0.000 2.315 77 L HA 0.207 4.547 4.340 0.000 0.000 0.283 77 L C -0.044 176.815 176.870 -0.018 0.000 1.089 77 L CA 0.088 54.917 54.840 -0.018 0.000 0.833 77 L CB 0.548 42.605 42.059 -0.004 0.000 1.170 77 L HN 0.867 nan 8.230 nan 0.000 0.442 78 L N 3.040 124.251 121.223 -0.021 0.000 2.221 78 L HA 0.321 4.661 4.340 0.000 0.000 0.202 78 L C 0.348 177.212 176.870 -0.010 0.000 1.074 78 L CA 0.350 55.179 54.840 -0.018 0.000 0.795 78 L CB 0.059 42.104 42.059 -0.022 0.000 0.960 78 L HN 0.626 nan 8.230 nan 0.000 0.458 79 E N -0.278 119.917 120.200 -0.007 0.000 2.390 79 E HA 0.407 4.757 4.350 0.000 0.000 0.277 79 E C -1.274 175.325 176.600 -0.002 0.000 0.939 79 E CA -0.700 55.698 56.400 -0.004 0.000 0.769 79 E CB 2.608 32.307 29.700 -0.002 0.000 1.251 79 E HN 0.011 nan 8.360 nan 0.000 0.450 80 K N -0.508 119.890 120.400 -0.002 0.000 2.512 80 K HA 0.817 5.137 4.320 0.000 0.000 0.263 80 K C -1.283 175.315 176.600 -0.004 0.000 0.966 80 K CA -0.851 55.434 56.287 -0.002 0.000 0.851 80 K CB 2.157 34.655 32.500 -0.003 0.000 1.395 80 K HN 0.509 nan 8.250 nan 0.000 0.440 81 S N -0.379 115.318 115.700 -0.005 0.000 2.552 81 S HA 0.778 5.248 4.470 0.000 0.000 0.272 81 S C 0.013 174.608 174.600 -0.009 0.000 1.150 81 S CA -0.147 58.049 58.200 -0.006 0.000 0.849 81 S CB 1.093 64.291 63.200 -0.004 0.000 1.113 81 S HN 1.762 nan 8.310 nan 0.000 0.458 82 G N 0.736 109.530 108.800 -0.011 0.000 2.760 82 G HA2 0.310 4.270 3.960 0.000 0.000 0.246 82 G HA3 0.310 4.270 3.960 0.000 0.000 0.246 82 G C -1.019 173.869 174.900 -0.020 0.000 1.359 82 G CA 0.039 45.131 45.100 -0.014 0.000 0.861 82 G HN 1.901 nan 8.290 nan 0.000 0.541 83 E N -1.022 119.164 120.200 -0.023 0.000 2.372 83 E HA 0.765 5.115 4.350 0.000 0.000 0.279 83 E C -0.251 176.328 176.600 -0.035 0.000 0.946 83 E CA -0.048 56.332 56.400 -0.033 0.000 0.769 83 E CB 1.474 31.153 29.700 -0.035 0.000 1.230 83 E HN 1.536 nan 8.360 nan 0.000 0.442 84 T N -0.960 113.567 114.554 -0.046 0.000 2.647 84 T HA 0.913 5.263 4.350 0.000 0.000 0.295 84 T C -0.079 174.584 174.700 -0.061 0.000 1.126 84 T CA -0.676 61.397 62.100 -0.045 0.000 1.040 84 T CB 1.689 70.533 68.868 -0.040 0.000 1.472 84 T HN 0.960 nan 8.240 nan 0.000 0.500 85 G N 0.273 109.037 108.800 -0.059 0.000 2.503 85 G HA2 0.551 4.511 3.960 0.000 0.000 0.305 85 G HA3 0.551 4.511 3.960 0.000 0.000 0.305 85 G C -1.366 173.494 174.900 -0.066 0.000 1.575 85 G CA -0.718 44.338 45.100 -0.074 0.000 0.890 85 G HN 1.177 nan 8.290 nan 0.000 0.612 86 I N -2.339 118.183 120.570 -0.081 0.000 3.239 86 I HA 0.708 4.878 4.170 0.000 0.000 0.314 86 I C -0.640 175.413 176.117 -0.107 0.000 1.126 86 I CA -1.414 59.840 61.300 -0.077 0.000 0.973 86 I CB 2.481 40.440 38.000 -0.068 0.000 1.252 86 I HN 0.410 nan 8.210 nan 0.000 0.463 87 E N 2.205 122.345 120.200 -0.100 0.000 1.941 87 E HA 0.218 4.568 4.350 0.000 0.000 0.275 87 E C -0.895 175.604 176.600 -0.169 0.000 1.113 87 E CA -0.176 56.147 56.400 -0.129 0.000 0.878 87 E CB 0.626 30.279 29.700 -0.079 0.000 1.070 87 E HN 0.434 nan 8.360 nan 0.000 0.399 88 E N 1.330 121.354 120.200 -0.293 0.000 2.366 88 E HA 0.311 4.661 4.350 0.000 0.000 0.266 88 E C 0.270 176.669 176.600 -0.335 0.000 1.051 88 E CA -0.318 55.885 56.400 -0.329 0.000 0.884 88 E CB 1.220 30.673 29.700 -0.411 0.000 1.006 88 E HN 0.506 nan 8.360 nan 0.000 0.417 89 G N 0.218 108.962 108.800 -0.093 0.000 3.175 89 G HA2 0.564 4.524 3.960 0.000 0.000 0.255 89 G HA3 0.564 4.524 3.960 0.000 0.000 0.255 89 G C -1.431 173.688 174.900 0.365 0.000 1.352 89 G CA -0.366 44.826 45.100 0.153 0.000 1.037 89 G HN 0.628 nan 8.290 nan 0.000 0.556 90 C N -0.515 118.999 119.300 0.356 0.000 3.218 90 C HA 0.324 4.784 4.460 0.000 0.000 0.420 90 C C 1.326 176.418 174.990 0.171 0.000 0.987 90 C CA -0.649 58.591 59.018 0.369 0.000 1.196 90 C CB 0.019 28.079 27.740 0.533 0.000 1.576 90 C HN 0.710 nan 8.230 nan 0.000 0.594 91 L N 2.936 124.228 121.223 0.114 0.000 2.265 91 L HA -0.033 4.307 4.340 0.000 0.000 0.215 91 L C 2.156 179.015 176.870 -0.018 0.000 1.117 91 L CA 1.475 56.336 54.840 0.035 0.000 0.782 91 L CB -0.191 41.890 42.059 0.037 0.000 0.914 91 L HN 0.786 nan 8.230 nan 0.000 0.441 92 S N -0.614 115.111 115.700 0.042 0.000 2.528 92 S HA 0.226 4.696 4.470 0.000 0.000 0.219 92 S C 0.974 175.535 174.600 -0.065 0.000 0.985 92 S CA 0.276 58.506 58.200 0.051 0.000 0.914 92 S CB 0.232 63.494 63.200 0.103 0.000 0.776 92 S HN 0.229 nan 8.310 nan 0.000 0.526 93 I N 3.329 123.854 120.570 -0.073 0.000 2.697 93 I HA 0.243 4.413 4.170 0.000 0.000 0.279 93 I C -2.701 173.372 176.117 -0.073 0.000 1.171 93 I CA -2.190 59.048 61.300 -0.103 0.000 1.135 93 I CB 1.358 39.256 38.000 -0.171 0.000 1.445 93 I HN -0.120 nan 8.210 nan 0.000 0.541 94 P HA 0.112 nan 4.420 nan 0.000 0.271 94 P C 0.086 177.361 177.300 -0.042 0.000 1.233 94 P CA 0.555 63.567 63.100 -0.147 0.000 0.764 94 P CB 1.009 32.538 31.700 -0.285 0.000 0.825 95 E N -0.901 119.300 120.200 0.003 0.000 4.028 95 E HA -0.172 4.178 4.350 0.000 0.000 0.343 95 E C -0.085 176.549 176.600 0.057 0.000 0.700 95 E CA 0.870 57.286 56.400 0.027 0.000 1.288 95 E CB -0.874 28.834 29.700 0.013 0.000 1.677 95 E HN 0.584 nan 8.360 nan 0.000 0.424 96 Q N 0.592 120.447 119.800 0.092 0.000 2.235 96 Q HA 0.513 4.853 4.340 0.000 0.000 0.250 96 Q C -0.106 176.038 176.000 0.240 0.000 0.909 96 Q CA 0.274 56.168 55.803 0.152 0.000 0.910 96 Q CB 1.323 30.157 28.738 0.161 0.000 1.223 96 Q HN 0.166 nan 8.270 nan 0.000 0.432 97 R N 0.234 120.837 120.500 0.172 0.000 2.673 97 R HA 0.889 5.229 4.340 0.000 0.000 0.281 97 R C -1.218 175.090 176.300 0.013 0.000 0.991 97 R CA -0.719 55.420 56.100 0.066 0.000 0.896 97 R CB 2.197 32.495 30.300 -0.002 0.000 1.201 97 R HN 0.698 nan 8.270 nan 0.000 0.457 98 A N 2.207 124.923 122.820 -0.174 0.000 2.606 98 A HA 0.466 4.786 4.320 0.000 0.000 0.293 98 A C -1.591 175.872 177.584 -0.203 0.000 1.082 98 A CA -0.717 51.257 52.037 -0.106 0.000 0.685 98 A CB 1.587 20.628 19.000 0.068 0.000 1.284 98 A HN 0.609 nan 8.150 nan 0.000 0.408 99 L N 1.869 123.033 121.223 -0.099 0.000 2.313 99 L HA 0.510 4.850 4.340 0.000 0.000 0.282 99 L C -1.054 175.761 176.870 -0.091 0.000 1.092 99 L CA -0.332 54.450 54.840 -0.098 0.000 0.831 99 L CB 0.934 42.960 42.059 -0.056 0.000 1.159 99 L HN 0.509 nan 8.230 nan 0.000 0.442 100 V N 6.641 126.474 119.914 -0.135 0.000 2.555 100 V HA 0.399 4.519 4.120 0.000 0.000 0.302 100 V C -2.161 173.814 176.094 -0.197 0.000 1.038 100 V CA -1.724 60.484 62.300 -0.154 0.000 0.887 100 V CB 2.161 33.888 31.823 -0.160 0.000 0.991 100 V HN 0.672 nan 8.190 nan 0.000 0.434 101 P HA 0.382 nan 4.420 nan 0.000 0.276 101 P C -0.771 176.371 177.300 -0.262 0.000 1.243 101 P CA -0.223 62.752 63.100 -0.208 0.000 0.768 101 P CB 0.464 32.062 31.700 -0.170 0.000 0.856 102 R N 1.882 122.285 120.500 -0.162 0.000 2.837 102 R HA 0.722 5.062 4.340 0.000 0.000 0.271 102 R C -0.433 175.819 176.300 -0.080 0.000 0.993 102 R CA -1.186 54.835 56.100 -0.131 0.000 0.931 102 R CB 1.847 32.089 30.300 -0.097 0.000 1.206 102 R HN 0.434 nan 8.270 nan 0.000 0.474 103 A N 0.697 123.483 122.820 -0.058 0.000 2.425 103 A HA 0.075 4.395 4.320 0.000 0.000 0.242 103 A C 1.064 178.631 177.584 -0.028 0.000 1.077 103 A CA 0.088 52.104 52.037 -0.035 0.000 0.781 103 A CB 0.329 19.316 19.000 -0.022 0.000 1.020 103 A HN 0.883 nan 8.150 nan 0.000 0.494 104 E N 0.737 120.924 120.200 -0.021 0.000 2.127 104 E HA 0.029 4.379 4.350 0.000 0.000 0.191 104 E C -0.013 176.583 176.600 -0.008 0.000 0.964 104 E CA 0.601 56.991 56.400 -0.017 0.000 0.832 104 E CB 0.070 29.761 29.700 -0.016 0.000 0.790 104 E HN 0.630 nan 8.360 nan 0.000 0.465 105 K N 0.837 121.234 120.400 -0.005 0.000 2.270 105 K HA 0.488 4.808 4.320 0.000 0.000 0.255 105 K C -1.480 175.122 176.600 0.002 0.000 0.936 105 K CA -0.616 55.672 56.287 0.001 0.000 0.809 105 K CB 2.891 35.392 32.500 0.002 0.000 1.131 105 K HN -0.108 nan 8.250 nan 0.000 0.427 106 V N 2.705 122.623 119.914 0.008 0.000 2.841 106 V HA 0.336 4.457 4.120 0.000 0.000 0.310 106 V C -1.200 174.901 176.094 0.011 0.000 1.090 106 V CA -0.803 61.502 62.300 0.008 0.000 0.930 106 V CB 2.228 34.057 31.823 0.011 0.000 1.014 106 V HN 0.632 nan 8.190 nan 0.000 0.425 107 K N 6.005 126.408 120.400 0.005 0.000 2.413 107 K HA 0.670 4.990 4.320 0.000 0.000 0.257 107 K C -1.229 175.364 176.600 -0.012 0.000 0.946 107 K CA -0.487 55.802 56.287 0.003 0.000 0.823 107 K CB 1.626 34.126 32.500 0.001 0.000 1.109 107 K HN 0.724 nan 8.250 nan 0.000 0.427 108 I N 0.020 120.576 120.570 -0.023 0.000 2.740 108 I HA 0.593 4.763 4.170 0.000 0.000 0.303 108 I C -0.768 175.265 176.117 -0.140 0.000 1.044 108 I CA -1.164 60.096 61.300 -0.067 0.000 1.064 108 I CB 2.069 40.031 38.000 -0.063 0.000 1.249 108 I HN 0.454 nan 8.210 nan 0.000 0.433 109 R N 3.224 123.620 120.500 -0.174 0.000 2.407 109 R HA 0.905 5.245 4.340 0.000 0.000 0.303 109 R C -0.946 175.127 176.300 -0.377 0.000 0.981 109 R CA -0.347 55.592 56.100 -0.269 0.000 0.905 109 R CB 1.713 31.920 30.300 -0.155 0.000 1.099 109 R HN 1.026 nan 8.270 nan 0.000 0.459 110 A N 3.535 125.951 122.820 -0.674 0.000 2.581 110 A HA 0.539 4.859 4.320 0.000 0.000 0.290 110 A C -1.767 175.556 177.584 -0.436 0.000 1.119 110 A CA -0.799 50.916 52.037 -0.536 0.000 0.670 110 A CB 1.126 19.821 19.000 -0.507 0.000 1.280 110 A HN 0.568 nan 8.150 nan 0.000 0.425 111 L N 1.252 122.439 121.223 -0.060 0.000 2.331 111 L HA 0.489 4.829 4.340 0.000 0.000 0.275 111 L C -0.284 176.806 176.870 0.368 0.000 1.022 111 L CA -0.967 53.966 54.840 0.155 0.000 0.812 111 L CB 1.670 43.781 42.059 0.087 0.000 1.257 111 L HN 0.958 nan 8.230 nan 0.000 0.435 112 D N 0.494 121.125 120.400 0.385 0.000 2.511 112 D HA 0.130 4.770 4.640 0.000 0.000 0.276 112 D C 0.905 177.287 176.300 0.137 0.000 1.220 112 D CA -0.699 53.444 54.000 0.239 0.000 1.077 112 D CB 0.563 41.394 40.800 0.050 0.000 1.126 112 D HN 0.353 nan 8.370 nan 0.000 0.583 113 R N -0.972 119.585 120.500 0.095 0.000 2.200 113 R HA -0.106 4.234 4.340 0.000 0.000 0.234 113 R C -0.007 176.332 176.300 0.065 0.000 1.127 113 R CA 1.284 57.435 56.100 0.084 0.000 0.989 113 R CB -0.076 30.275 30.300 0.086 0.000 0.869 113 R HN 0.404 nan 8.270 nan 0.000 0.459 114 D N -1.058 119.378 120.400 0.060 0.000 2.427 114 D HA 0.145 4.785 4.640 0.000 0.000 0.224 114 D C 0.653 176.987 176.300 0.056 0.000 1.157 114 D CA 0.670 54.700 54.000 0.049 0.000 0.828 114 D CB 0.745 41.567 40.800 0.037 0.000 0.974 114 D HN 0.404 nan 8.370 nan 0.000 0.498 115 G N 1.476 110.318 108.800 0.070 0.000 2.187 115 G HA2 -0.301 3.659 3.960 0.000 0.000 0.261 115 G HA3 -0.301 3.659 3.960 0.000 0.000 0.261 115 G C 0.385 175.331 174.900 0.077 0.000 1.000 115 G CA 0.189 45.330 45.100 0.068 0.000 0.718 115 G HN 0.121 nan 8.290 nan 0.000 0.519 116 K N 1.312 121.771 120.400 0.098 0.000 2.276 116 K HA 0.344 4.664 4.320 0.000 0.000 0.285 116 K C -1.956 174.753 176.600 0.182 0.000 1.062 116 K CA -2.012 54.341 56.287 0.110 0.000 0.918 116 K CB 1.624 34.179 32.500 0.092 0.000 1.055 116 K HN 0.204 nan 8.250 nan 0.000 0.477 117 P HA 0.071 nan 4.420 nan 0.000 0.269 117 P C -0.672 176.768 177.300 0.232 0.000 1.209 117 P CA 0.005 63.171 63.100 0.110 0.000 0.776 117 P CB 0.273 31.994 31.700 0.035 0.000 0.876 118 F N -1.781 118.179 119.950 0.017 0.000 2.686 118 F HA 0.631 5.158 4.527 0.000 0.000 0.311 118 F C -1.149 174.660 175.800 0.016 0.000 1.128 118 F CA -1.274 56.736 58.000 0.017 0.000 0.946 118 F CB 1.408 40.419 39.000 0.019 0.000 1.336 118 F HN 0.175 nan 8.300 nan 0.000 0.457 119 E N 1.598 121.882 120.200 0.139 0.000 2.199 119 E HA 0.624 4.974 4.350 0.000 0.000 0.269 119 E C -1.957 174.751 176.600 0.179 0.000 0.899 119 E CA -1.132 55.286 56.400 0.030 0.000 0.772 119 E CB 2.855 32.567 29.700 0.019 0.000 1.155 119 E HN 0.653 nan 8.360 nan 0.000 0.408 120 L N 2.564 123.855 121.223 0.114 0.000 2.406 120 L HA 0.321 4.661 4.340 0.000 0.000 0.272 120 L C -1.113 175.806 176.870 0.081 0.000 0.980 120 L CA -0.242 54.698 54.840 0.166 0.000 0.831 120 L CB 1.637 43.860 42.059 0.273 0.000 1.253 120 L HN 0.447 nan 8.230 nan 0.000 0.406 121 E N 3.996 124.238 120.200 0.069 0.000 2.197 121 E HA 0.741 5.091 4.350 0.000 0.000 0.281 121 E C -0.886 175.741 176.600 0.046 0.000 0.995 121 E CA -0.636 55.790 56.400 0.044 0.000 0.808 121 E CB 1.639 31.359 29.700 0.034 0.000 1.093 121 E HN 0.716 nan 8.360 nan 0.000 0.394 122 A N 3.327 126.169 122.820 0.037 0.000 2.449 122 A HA 0.555 4.875 4.320 0.000 0.000 0.302 122 A C -1.353 176.244 177.584 0.022 0.000 1.048 122 A CA -0.914 51.144 52.037 0.035 0.000 0.708 122 A CB 1.329 20.355 19.000 0.045 0.000 1.274 122 A HN 0.682 nan 8.150 nan 0.000 0.410 123 D N 0.029 120.439 120.400 0.017 0.000 2.687 123 D HA 0.800 5.440 4.640 0.000 0.000 0.264 123 D C 0.655 176.959 176.300 0.007 0.000 1.091 123 D CA 0.147 54.152 54.000 0.009 0.000 1.123 123 D CB 0.450 41.254 40.800 0.005 0.000 1.407 123 D HN 1.817 nan 8.370 nan 0.000 0.591 124 G N -0.859 107.941 108.800 0.000 0.000 2.525 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 124 G C 0.647 175.544 174.900 -0.005 0.000 1.238 124 G CA 0.013 45.111 45.100 -0.003 0.000 0.926 124 G HN 0.684 nan 8.290 nan 0.000 0.574 125 L N -0.044 121.176 121.223 -0.005 0.000 2.012 125 L HA -0.050 4.290 4.340 0.000 0.000 0.210 125 L C 3.100 179.970 176.870 0.001 0.000 1.073 125 L CA 2.178 57.013 54.840 -0.008 0.000 0.748 125 L CB -0.561 41.493 42.059 -0.007 0.000 0.891 125 L HN 0.600 nan 8.230 nan 0.000 0.431 126 L N -0.541 120.689 121.223 0.012 0.000 2.013 126 L HA -0.283 4.057 4.340 0.000 0.000 0.212 126 L C 2.715 179.601 176.870 0.027 0.000 1.073 126 L CA 1.876 56.731 54.840 0.025 0.000 0.753 126 L CB -0.514 41.565 42.059 0.034 0.000 0.890 126 L HN 0.339 nan 8.230 nan 0.000 0.432 127 A N -0.253 122.579 122.820 0.020 0.000 1.930 127 A HA -0.191 4.129 4.320 0.000 0.000 0.217 127 A C 2.078 179.672 177.584 0.017 0.000 1.175 127 A CA 1.445 53.494 52.037 0.019 0.000 0.627 127 A CB -0.558 18.449 19.000 0.011 0.000 0.815 127 A HN 0.456 nan 8.150 nan 0.000 0.443 128 I N -1.181 119.393 120.570 0.006 0.000 2.226 128 I HA -0.293 3.878 4.170 0.000 0.000 0.245 128 I C 2.637 178.775 176.117 0.035 0.000 1.100 128 I CA 1.028 62.330 61.300 0.005 0.000 1.374 128 I CB -0.448 37.540 38.000 -0.019 0.000 1.057 128 I HN 0.464 nan 8.210 nan 0.000 0.413 129 C N 1.014 120.325 119.300 0.018 0.000 2.413 129 C HA -0.176 4.284 4.460 0.000 0.000 0.276 129 C C 2.766 177.798 174.990 0.069 0.000 1.236 129 C CA 0.982 60.009 59.018 0.015 0.000 1.735 129 C CB -0.776 26.964 27.740 -0.001 0.000 2.031 129 C HN 0.396 nan 8.230 nan 0.000 0.474 130 I N -0.017 120.592 120.570 0.065 0.000 2.361 130 I HA -0.247 3.923 4.170 0.000 0.000 0.251 130 I C 2.609 178.779 176.117 0.089 0.000 1.133 130 I CA 1.516 62.861 61.300 0.075 0.000 1.413 130 I CB -0.481 37.555 38.000 0.059 0.000 1.073 130 I HN 0.522 nan 8.210 nan 0.000 0.424 131 Q N -0.608 119.242 119.800 0.084 0.000 2.096 131 Q HA -0.232 4.108 4.340 0.000 0.000 0.197 131 Q C 2.092 178.162 176.000 0.117 0.000 0.964 131 Q CA 1.483 57.332 55.803 0.076 0.000 0.838 131 Q CB -0.267 28.495 28.738 0.041 0.000 0.906 131 Q HN 0.579 nan 8.270 nan 0.000 0.444 132 H N 0.673 119.761 119.070 0.031 0.000 2.319 132 H HA -0.141 4.415 4.556 0.000 0.000 0.299 132 H C 1.774 177.121 175.328 0.032 0.000 1.092 132 H CA 1.563 57.632 56.048 0.035 0.000 1.302 132 H CB 0.415 30.210 29.762 0.054 0.000 1.373 132 H HN 0.093 nan 8.280 nan 0.000 0.497 133 E N 0.267 120.671 120.200 0.340 0.000 2.107 133 E HA -0.135 4.215 4.350 0.000 0.000 0.191 133 E C 2.375 179.097 176.600 0.205 0.000 0.982 133 E CA 0.966 57.571 56.400 0.341 0.000 0.809 133 E CB -0.218 29.612 29.700 0.216 0.000 0.756 133 E HN 0.636 nan 8.360 nan 0.000 0.459 134 M N 0.644 120.318 119.600 0.124 0.000 2.175 134 M HA -0.153 4.327 4.480 0.000 0.000 0.264 134 M C 1.512 177.849 176.300 0.062 0.000 1.063 134 M CA 1.114 56.463 55.300 0.082 0.000 1.119 134 M CB -0.157 32.477 32.600 0.058 0.000 1.377 134 M HN -0.096 nan 8.290 nan 0.000 0.415 135 D N -0.396 120.019 120.400 0.025 0.000 2.149 135 D HA -0.186 4.454 4.640 0.000 0.000 0.198 135 D C 1.906 178.179 176.300 -0.046 0.000 0.990 135 D CA 1.191 55.171 54.000 -0.034 0.000 0.839 135 D CB -0.363 40.380 40.800 -0.095 0.000 0.948 135 D HN 0.379 nan 8.370 nan 0.000 0.460 136 H N 0.022 119.096 119.070 0.006 0.000 2.353 136 H HA -0.017 4.539 4.556 0.000 0.000 0.300 136 H C 2.192 177.531 175.328 0.017 0.000 1.090 136 H CA 0.666 56.717 56.048 0.005 0.000 1.327 136 H CB -0.290 29.489 29.762 0.028 0.000 1.383 136 H HN 0.219 nan 8.280 nan 0.000 0.508 137 L N 1.126 122.440 121.223 0.151 0.000 2.450 137 L HA -0.077 4.263 4.340 0.000 0.000 0.224 137 L C 1.640 178.552 176.870 0.069 0.000 1.149 137 L CA 0.637 55.534 54.840 0.095 0.000 0.816 137 L CB -0.049 42.051 42.059 0.068 0.000 0.932 137 L HN 0.138 nan 8.230 nan 0.000 0.449 138 V N -4.732 115.213 119.914 0.052 0.000 3.159 138 V HA 0.566 4.686 4.120 0.000 0.000 0.333 138 V C 1.074 177.176 176.094 0.013 0.000 1.424 138 V CA 0.153 62.469 62.300 0.027 0.000 1.125 138 V CB 0.023 31.854 31.823 0.012 0.000 1.075 138 V HN 0.347 nan 8.190 nan 0.000 0.482 139 G N 0.374 109.194 108.800 0.032 0.000 2.143 139 G HA2 -0.220 3.740 3.960 0.000 0.000 0.249 139 G HA3 -0.220 3.740 3.960 0.000 0.000 0.249 139 G C 0.138 175.015 174.900 -0.037 0.000 0.981 139 G CA 0.325 45.433 45.100 0.014 0.000 0.665 139 G HN 0.494 nan 8.290 nan 0.000 0.528 140 K N 0.308 120.664 120.400 -0.073 0.000 2.201 140 K HA 0.660 4.980 4.320 0.000 0.000 0.278 140 K C 0.588 177.047 176.600 -0.235 0.000 1.027 140 K CA -0.316 55.877 56.287 -0.157 0.000 0.909 140 K CB 1.188 33.598 32.500 -0.150 0.000 1.062 140 K HN 0.333 nan 8.250 nan 0.000 0.465 141 L N 3.034 124.103 121.223 -0.255 0.000 2.322 141 L HA 0.387 4.727 4.340 0.000 0.000 0.269 141 L C 1.484 178.216 176.870 -0.229 0.000 1.012 141 L CA -0.849 53.809 54.840 -0.304 0.000 0.815 141 L CB 0.541 42.439 42.059 -0.268 0.000 1.295 141 L HN 0.566 nan 8.230 nan 0.000 0.438 142 F N 0.424 120.270 119.950 -0.174 0.000 2.365 142 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 142 F C 1.993 177.846 175.800 0.089 0.000 1.090 142 F CA 0.772 58.804 58.000 0.054 0.000 1.408 142 F CB -0.772 38.256 39.000 0.048 0.000 1.060 142 F HN 0.477 nan 8.300 nan 0.000 0.534 143 M N -0.463 119.061 119.600 -0.126 0.000 2.460 143 M HA -0.017 4.463 4.480 0.000 0.000 0.263 143 M C 0.670 176.949 176.300 -0.035 0.000 1.071 143 M CA 1.536 56.816 55.300 -0.033 0.000 1.096 143 M CB -0.892 31.573 32.600 -0.226 0.000 1.408 143 M HN -0.067 nan 8.290 nan 0.000 0.463 144 D N 0.670 120.972 120.400 -0.163 0.000 2.309 144 D HA -0.103 4.537 4.640 0.000 0.000 0.212 144 D C 1.230 177.379 176.300 -0.250 0.000 0.968 144 D CA 1.292 55.135 54.000 -0.262 0.000 0.882 144 D CB -0.324 40.216 40.800 -0.433 0.000 0.918 144 D HN 0.544 nan 8.370 nan 0.000 0.503 145 Y N 0.057 120.381 120.300 0.039 0.000 2.482 145 Y HA 0.214 4.764 4.550 -0.000 0.000 0.270 145 Y C 1.155 177.081 175.900 0.044 0.000 1.152 145 Y CA 0.011 58.136 58.100 0.040 0.000 1.292 145 Y CB 0.090 38.582 38.460 0.054 0.000 1.070 145 Y HN -0.132 nan 8.280 nan 0.000 0.528 146 L N -0.836 120.489 121.223 0.170 0.000 2.376 146 L HA 0.396 4.737 4.340 0.000 0.000 0.267 146 L C 0.709 177.620 176.870 0.069 0.000 1.035 146 L CA -1.270 53.645 54.840 0.124 0.000 0.800 146 L CB 0.776 42.917 42.059 0.135 0.000 1.290 146 L HN -0.083 nan 8.230 nan 0.000 0.462 147 S N -0.725 115.008 115.700 0.055 0.000 2.579 147 S HA 0.145 4.615 4.470 0.000 0.000 0.275 147 S C -1.964 172.649 174.600 0.023 0.000 1.345 147 S CA -0.955 57.266 58.200 0.034 0.000 1.031 147 S CB 0.837 64.055 63.200 0.031 0.000 0.892 147 S HN 0.388 nan 8.310 nan 0.000 0.529 148 P HA -0.167 nan 4.420 nan 0.000 0.218 148 P C 1.452 178.756 177.300 0.006 0.000 1.154 148 P CA 1.121 64.223 63.100 0.004 0.000 0.872 148 P CB 0.024 31.725 31.700 0.001 0.000 0.790 149 L N -1.621 119.609 121.223 0.012 0.000 2.109 149 L HA -0.130 4.210 4.340 0.000 0.000 0.207 149 L C 2.368 179.248 176.870 0.018 0.000 1.086 149 L CA 1.397 56.245 54.840 0.013 0.000 0.760 149 L CB -0.309 41.758 42.059 0.013 0.000 0.910 149 L HN -0.175 nan 8.230 nan 0.000 0.437 150 K N -0.203 120.213 120.400 0.026 0.000 2.097 150 K HA -0.178 4.142 4.320 0.000 0.000 0.205 150 K C 2.074 178.694 176.600 0.034 0.000 1.050 150 K CA 1.392 57.702 56.287 0.038 0.000 0.938 150 K CB 0.012 32.545 32.500 0.054 0.000 0.718 150 K HN 0.339 nan 8.250 nan 0.000 0.442 151 Q N -0.384 119.429 119.800 0.022 0.000 2.016 151 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 151 Q C 2.203 178.200 176.000 -0.005 0.000 0.978 151 Q CA 1.526 57.330 55.803 0.002 0.000 0.833 151 Q CB -0.205 28.525 28.738 -0.013 0.000 0.895 151 Q HN 0.255 nan 8.270 nan 0.000 0.427 152 Q N 0.971 120.770 119.800 -0.002 0.000 2.047 152 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 152 Q C 2.021 178.022 176.000 0.001 0.000 1.005 152 Q CA 2.020 57.821 55.803 -0.002 0.000 0.866 152 Q CB -0.076 28.662 28.738 0.001 0.000 0.938 152 Q HN 0.240 nan 8.270 nan 0.000 0.414 153 R N -0.377 120.129 120.500 0.009 0.000 2.096 153 R HA -0.163 4.177 4.340 0.000 0.000 0.240 153 R C 2.420 178.728 176.300 0.013 0.000 1.139 153 R CA 1.716 57.824 56.100 0.013 0.000 0.952 153 R CB -0.702 29.609 30.300 0.020 0.000 0.854 153 R HN 0.372 nan 8.270 nan 0.000 0.436 154 I N 0.544 121.123 120.570 0.014 0.000 2.208 154 I HA -0.317 3.853 4.170 0.000 0.000 0.245 154 I C 2.779 178.890 176.117 -0.009 0.000 1.097 154 I CA 1.386 62.691 61.300 0.008 0.000 1.363 154 I CB -0.256 37.745 38.000 0.000 0.000 1.051 154 I HN 0.134 nan 8.210 nan 0.000 0.413 155 R N 1.132 121.622 120.500 -0.015 0.000 2.081 155 R HA -0.197 4.143 4.340 0.000 0.000 0.235 155 R C 2.308 178.605 176.300 -0.004 0.000 1.131 155 R CA 1.567 57.657 56.100 -0.017 0.000 0.960 155 R CB -0.247 30.041 30.300 -0.018 0.000 0.856 155 R HN 0.432 nan 8.270 nan 0.000 0.436 156 Q N 0.662 120.463 119.800 0.000 0.000 2.020 156 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 156 Q C 1.973 177.978 176.000 0.008 0.000 0.982 156 Q CA 1.733 57.539 55.803 0.005 0.000 0.838 156 Q CB -0.308 28.434 28.738 0.006 0.000 0.899 156 Q HN 0.412 nan 8.270 nan 0.000 0.423 157 K N 0.600 121.005 120.400 0.009 0.000 2.113 157 K HA -0.128 4.192 4.320 0.000 0.000 0.208 157 K C 2.203 178.810 176.600 0.011 0.000 1.047 157 K CA 1.497 57.791 56.287 0.012 0.000 0.928 157 K CB -0.214 32.296 32.500 0.016 0.000 0.716 157 K HN 0.012 nan 8.250 nan 0.000 0.446 158 V N 1.639 121.557 119.914 0.006 0.000 2.283 158 V HA -0.193 3.927 4.120 0.000 0.000 0.243 158 V C 2.070 178.179 176.094 0.024 0.000 1.039 158 V CA 1.568 63.871 62.300 0.004 0.000 1.016 158 V CB -0.388 31.429 31.823 -0.011 0.000 0.650 158 V HN 0.305 nan 8.190 nan 0.000 0.449 159 E N 0.005 120.218 120.200 0.023 0.000 2.065 159 E HA -0.314 4.036 4.350 0.000 0.000 0.201 159 E C 2.359 178.976 176.600 0.027 0.000 1.016 159 E CA 1.570 57.987 56.400 0.028 0.000 0.818 159 E CB -0.246 29.464 29.700 0.017 0.000 0.749 159 E HN 0.299 nan 8.360 nan 0.000 0.453 160 K N 0.810 121.222 120.400 0.020 0.000 2.034 160 K HA -0.221 4.099 4.320 0.000 0.000 0.214 160 K C 2.172 178.786 176.600 0.024 0.000 1.051 160 K CA 1.160 57.458 56.287 0.019 0.000 0.931 160 K CB -0.450 32.059 32.500 0.015 0.000 0.715 160 K HN 0.061 nan 8.250 nan 0.000 0.446 161 L N 1.959 123.198 121.223 0.026 0.000 1.976 161 L HA -0.195 4.145 4.340 0.000 0.000 0.209 161 L C 1.896 178.794 176.870 0.047 0.000 1.071 161 L CA 1.982 56.840 54.840 0.030 0.000 0.746 161 L CB -0.920 41.152 42.059 0.022 0.000 0.890 161 L HN 0.188 nan 8.230 nan 0.000 0.432 162 D N -1.265 119.176 120.400 0.068 0.000 2.263 162 D HA -0.171 4.469 4.640 0.000 0.000 0.208 162 D C 2.312 178.641 176.300 0.050 0.000 0.971 162 D CA 0.588 54.640 54.000 0.088 0.000 0.867 162 D CB -0.079 40.798 40.800 0.129 0.000 0.929 162 D HN 0.217 nan 8.370 nan 0.000 0.492 163 R N 0.034 120.556 120.500 0.037 0.000 2.091 163 R HA -0.133 4.207 4.340 0.000 0.000 0.238 163 R C 1.690 178.004 176.300 0.023 0.000 1.136 163 R CA 0.950 57.065 56.100 0.024 0.000 0.959 163 R CB -0.023 30.289 30.300 0.020 0.000 0.856 163 R HN 0.087 nan 8.270 nan 0.000 0.437 164 L N 0.702 121.940 121.223 0.026 0.000 2.240 164 L HA -0.013 4.327 4.340 0.000 0.000 0.211 164 L C 2.048 178.935 176.870 0.028 0.000 1.106 164 L CA 1.476 56.331 54.840 0.024 0.000 0.793 164 L CB -1.140 40.933 42.059 0.024 0.000 0.927 164 L HN 0.121 nan 8.230 nan 0.000 0.446 165 K N 1.094 121.517 120.400 0.038 0.000 1.969 165 K HA -0.104 4.216 4.320 0.000 0.000 0.223 165 K C 0.985 177.601 176.600 0.027 0.000 1.048 165 K CA 1.505 57.818 56.287 0.044 0.000 0.983 165 K CB -0.343 32.195 32.500 0.064 0.000 0.738 165 K HN 0.226 nan 8.250 nan 0.000 0.446 166 A N 2.034 124.865 122.820 0.019 0.000 2.618 166 A HA -0.027 4.293 4.320 0.000 0.000 0.293 166 A C 1.060 178.651 177.584 0.012 0.000 1.413 166 A CA 0.076 52.118 52.037 0.009 0.000 1.074 166 A CB -0.165 18.837 19.000 0.003 0.000 1.087 166 A HN 0.456 nan 8.150 nan 0.000 0.553 167 R N 2.945 123.452 120.500 0.012 0.000 2.103 167 R HA 0.405 4.745 4.340 0.000 0.000 0.212 167 R C 0.700 177.006 176.300 0.009 0.000 1.107 167 R CA 1.458 57.566 56.100 0.013 0.000 1.025 167 R CB -1.090 29.218 30.300 0.015 0.000 0.929 167 R HN 1.808 nan 8.270 nan 0.000 0.456 168 A N 0.000 122.825 122.820 0.008 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.041 52.037 0.006 0.000 0.836 168 A CB 0.000 19.003 19.000 0.005 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486