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 1g2a_1_C 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 LDRL 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 0.000 174.617 174.600 0.029 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 V N 3.688 123.618 119.914 0.027 0.000 2.455 2 V HA 0.360 4.474 4.120 -0.010 0.000 0.273 2 V C -0.002 176.097 176.094 0.008 0.000 1.045 2 V CA -0.135 62.180 62.300 0.025 0.000 0.976 2 V CB 0.311 32.153 31.823 0.031 0.000 0.993 2 V HN 0.632 nan 8.190 nan 0.000 0.475 3 L N 4.307 125.528 121.223 -0.003 0.000 2.375 3 L HA 0.478 4.812 4.340 -0.010 0.000 0.268 3 L C 0.375 177.232 176.870 -0.021 0.000 1.058 3 L CA -0.657 54.172 54.840 -0.017 0.000 0.803 3 L CB 0.956 42.996 42.059 -0.032 0.000 1.212 3 L HN 0.548 nan 8.230 nan 0.000 0.451 4 Q N 0.694 120.476 119.800 -0.031 0.000 2.313 4 Q HA 0.231 4.565 4.340 -0.010 0.000 0.266 4 Q C -0.960 175.011 176.000 -0.048 0.000 0.989 4 Q CA -0.277 55.500 55.803 -0.043 0.000 0.890 4 Q CB 1.531 30.236 28.738 -0.055 0.000 1.200 4 Q HN 0.319 nan 8.270 nan 0.000 0.396 5 V N 5.324 125.215 119.914 -0.038 0.000 2.383 5 V HA 0.196 4.310 4.120 -0.010 0.000 0.275 5 V C 0.192 176.275 176.094 -0.019 0.000 1.036 5 V CA -0.446 61.851 62.300 -0.005 0.000 0.889 5 V CB 0.718 32.578 31.823 0.063 0.000 0.985 5 V HN 0.653 nan 8.190 nan 0.000 0.459 6 L N 5.771 126.990 121.223 -0.005 0.000 2.461 6 L HA 0.334 4.668 4.340 -0.010 0.000 0.272 6 L C 0.262 177.231 176.870 0.165 0.000 1.197 6 L CA 0.144 54.985 54.840 0.002 0.000 0.836 6 L CB 0.022 42.095 42.059 0.023 0.000 1.105 6 L HN 0.640 nan 8.230 nan 0.000 0.477 7 H N 1.810 120.888 119.070 0.014 0.000 2.621 7 H HA 0.442 4.991 4.556 -0.011 0.000 0.360 7 H C -0.123 175.213 175.328 0.014 0.000 1.163 7 H CA -1.251 54.809 56.048 0.020 0.000 1.194 7 H CB 2.200 31.973 29.762 0.019 0.000 1.649 7 H HN 0.534 nan 8.280 nan 0.000 0.532 8 I N 0.762 121.408 120.570 0.127 0.000 2.948 8 I HA 0.072 4.235 4.170 -0.010 0.000 0.290 8 I C -1.949 174.210 176.117 0.069 0.000 1.226 8 I CA -1.507 59.828 61.300 0.057 0.000 1.413 8 I CB 0.410 38.409 38.000 -0.001 0.000 1.352 8 I HN 0.473 nan 8.210 nan 0.000 0.597 9 P HA 0.109 nan 4.420 nan 0.000 0.248 9 P C -0.391 176.921 177.300 0.020 0.000 1.708 9 P CA -0.109 63.002 63.100 0.019 0.000 1.062 9 P CB -0.149 31.555 31.700 0.006 0.000 1.562 10 D N 1.627 122.048 120.400 0.034 0.000 2.520 10 D HA -0.074 4.560 4.640 -0.010 0.000 0.243 10 D C 1.106 177.419 176.300 0.021 0.000 1.160 10 D CA 0.429 54.445 54.000 0.026 0.000 0.877 10 D CB 0.817 41.638 40.800 0.034 0.000 1.150 10 D HN 0.003 nan 8.370 nan 0.000 0.494 11 E N 3.622 123.826 120.200 0.008 0.000 2.333 11 E HA -0.143 4.201 4.350 -0.010 0.000 0.198 11 E C 1.726 178.327 176.600 0.001 0.000 1.007 11 E CA 0.436 56.835 56.400 -0.002 0.000 0.845 11 E CB 0.073 29.764 29.700 -0.015 0.000 0.766 11 E HN 0.548 nan 8.360 nan 0.000 0.507 12 R N 0.015 120.527 120.500 0.019 0.000 2.193 12 R HA -0.027 4.307 4.340 -0.010 0.000 0.229 12 R C 2.221 178.580 176.300 0.098 0.000 1.110 12 R CA 0.524 56.649 56.100 0.041 0.000 0.988 12 R CB -0.212 30.143 30.300 0.092 0.000 0.871 12 R HN 0.163 nan 8.270 nan 0.000 0.458 13 L N 0.356 121.629 121.223 0.084 0.000 2.551 13 L HA -0.071 4.263 4.340 -0.010 0.000 0.228 13 L C 1.796 178.717 176.870 0.085 0.000 1.153 13 L CA 0.662 55.564 54.840 0.104 0.000 0.851 13 L CB -0.065 42.048 42.059 0.091 0.000 0.959 13 L HN 0.060 nan 8.230 nan 0.000 0.451 14 R N 0.007 120.529 120.500 0.036 0.000 2.312 14 R HA 0.146 4.479 4.340 -0.010 0.000 0.205 14 R C 0.294 176.589 176.300 -0.008 0.000 0.904 14 R CA 0.047 56.151 56.100 0.008 0.000 1.052 14 R CB -0.073 30.218 30.300 -0.017 0.000 1.014 14 R HN 0.279 nan 8.270 nan 0.000 0.503 15 K N 1.180 121.565 120.400 -0.025 0.000 2.382 15 K HA 0.143 4.457 4.320 -0.010 0.000 0.275 15 K C -0.172 176.427 176.600 -0.001 0.000 1.009 15 K CA -0.069 56.162 56.287 -0.092 0.000 0.970 15 K CB 1.281 33.559 32.500 -0.370 0.000 0.934 15 K HN -0.241 nan 8.250 nan 0.000 0.479 16 V N 3.136 123.041 119.914 -0.014 0.000 2.432 16 V HA 0.168 4.282 4.120 -0.010 0.000 0.271 16 V C 0.381 176.503 176.094 0.047 0.000 1.046 16 V CA -0.638 61.675 62.300 0.021 0.000 0.945 16 V CB 0.859 32.683 31.823 0.002 0.000 0.992 16 V HN 0.877 nan 8.190 nan 0.000 0.471 17 A N 6.099 128.970 122.820 0.085 0.000 2.407 17 A HA 0.432 4.746 4.320 -0.010 0.000 0.248 17 A C 0.319 177.936 177.584 0.056 0.000 1.082 17 A CA -0.331 51.765 52.037 0.099 0.000 0.785 17 A CB 0.248 19.299 19.000 0.085 0.000 1.020 17 A HN 0.817 nan 8.150 nan 0.000 0.489 18 K N 2.014 122.447 120.400 0.055 0.000 2.118 18 K HA 0.388 4.702 4.320 -0.010 0.000 0.267 18 K C -2.578 174.037 176.600 0.026 0.000 0.991 18 K CA -1.729 54.578 56.287 0.033 0.000 0.916 18 K CB 0.672 33.190 32.500 0.031 0.000 1.041 18 K HN 0.439 nan 8.250 nan 0.000 0.455 19 P HA -0.036 nan 4.420 nan 0.000 0.266 19 P C -0.297 177.011 177.300 0.013 0.000 1.195 19 P CA -0.203 62.905 63.100 0.012 0.000 0.768 19 P CB 0.405 32.109 31.700 0.008 0.000 0.838 20 V N 4.081 124.002 119.914 0.012 0.000 2.655 20 V HA -0.050 4.064 4.120 -0.010 0.000 0.300 20 V C 1.808 177.909 176.094 0.013 0.000 1.044 20 V CA 0.654 62.962 62.300 0.013 0.000 1.095 20 V CB 0.244 32.075 31.823 0.014 0.000 0.952 20 V HN 0.568 nan 8.190 nan 0.000 0.485 21 E N 2.840 123.047 120.200 0.013 0.000 2.042 21 E HA 0.016 4.360 4.350 -0.010 0.000 0.189 21 E C 0.774 177.382 176.600 0.013 0.000 0.974 21 E CA 0.734 57.141 56.400 0.012 0.000 0.806 21 E CB 0.340 30.047 29.700 0.011 0.000 0.769 21 E HN 0.836 nan 8.360 nan 0.000 0.451 22 E N -0.021 120.188 120.200 0.015 0.000 2.278 22 E HA 0.234 4.578 4.350 -0.010 0.000 0.272 22 E C -1.290 175.322 176.600 0.020 0.000 0.890 22 E CA -0.301 56.110 56.400 0.017 0.000 0.770 22 E CB 1.965 31.674 29.700 0.015 0.000 1.212 22 E HN -0.258 nan 8.360 nan 0.000 0.415 23 V N 6.629 126.558 119.914 0.025 0.000 2.302 23 V HA 0.085 4.199 4.120 -0.010 0.000 0.244 23 V C 0.437 176.548 176.094 0.027 0.000 1.160 23 V CA 0.083 62.400 62.300 0.030 0.000 1.127 23 V CB -1.241 30.606 31.823 0.040 0.000 1.253 23 V HN 0.600 nan 8.190 nan 0.000 0.496 24 N N 3.580 122.294 118.700 0.023 0.000 2.725 24 N HA 0.552 5.286 4.740 -0.010 0.000 0.312 24 N C 1.368 176.891 175.510 0.022 0.000 1.295 24 N CA -0.299 52.764 53.050 0.021 0.000 0.914 24 N CB 1.714 40.211 38.487 0.017 0.000 1.177 24 N HN 0.247 nan 8.380 nan 0.000 0.601 25 A N 0.038 122.869 122.820 0.019 0.000 1.948 25 A HA -0.268 4.046 4.320 -0.010 0.000 0.220 25 A C 2.077 179.672 177.584 0.019 0.000 1.177 25 A CA 2.144 54.193 52.037 0.019 0.000 0.636 25 A CB -1.035 17.975 19.000 0.016 0.000 0.815 25 A HN 0.855 nan 8.150 nan 0.000 0.449 26 E N 0.067 120.276 120.200 0.015 0.000 2.077 26 E HA -0.146 4.198 4.350 -0.010 0.000 0.193 26 E C 1.716 178.324 176.600 0.013 0.000 0.989 26 E CA 1.297 57.705 56.400 0.013 0.000 0.800 26 E CB -0.258 29.448 29.700 0.010 0.000 0.746 26 E HN 0.462 nan 8.360 nan 0.000 0.452 27 I N 0.953 121.533 120.570 0.016 0.000 2.252 27 I HA -0.217 3.946 4.170 -0.010 0.000 0.245 27 I C 2.285 178.417 176.117 0.025 0.000 1.102 27 I CA 1.355 62.665 61.300 0.016 0.000 1.385 27 I CB -1.370 36.642 38.000 0.020 0.000 1.064 27 I HN 0.290 nan 8.210 nan 0.000 0.414 28 Q N -0.041 119.778 119.800 0.033 0.000 2.170 28 Q HA -0.213 4.121 4.340 -0.010 0.000 0.203 28 Q C 2.356 178.384 176.000 0.048 0.000 0.976 28 Q CA 1.314 57.144 55.803 0.046 0.000 0.858 28 Q CB -0.220 28.544 28.738 0.043 0.000 0.907 28 Q HN 0.425 nan 8.270 nan 0.000 0.433 29 R N 0.793 121.313 120.500 0.034 0.000 2.075 29 R HA -0.113 4.221 4.340 -0.010 0.000 0.232 29 R C 2.067 178.383 176.300 0.028 0.000 1.126 29 R CA 1.060 57.179 56.100 0.032 0.000 0.963 29 R CB -0.118 30.195 30.300 0.021 0.000 0.858 29 R HN 0.230 nan 8.270 nan 0.000 0.435 30 I N 0.297 120.875 120.570 0.014 0.000 2.179 30 I HA -0.265 3.899 4.170 -0.010 0.000 0.242 30 I C 2.285 178.397 176.117 -0.008 0.000 1.088 30 I CA 1.004 62.300 61.300 -0.007 0.000 1.357 30 I CB -0.182 37.806 38.000 -0.021 0.000 1.051 30 I HN 0.034 nan 8.210 nan 0.000 0.409 31 V N 0.964 120.886 119.914 0.013 0.000 2.287 31 V HA -0.332 3.782 4.120 -0.010 0.000 0.248 31 V C 2.054 178.213 176.094 0.109 0.000 1.053 31 V CA 2.161 64.476 62.300 0.025 0.000 1.027 31 V CB -0.669 31.207 31.823 0.089 0.000 0.646 31 V HN 0.428 nan 8.190 nan 0.000 0.447 32 D N -0.319 120.165 120.400 0.141 0.000 2.144 32 D HA -0.136 4.498 4.640 -0.010 0.000 0.200 32 D C 1.897 178.281 176.300 0.140 0.000 0.978 32 D CA 1.227 55.339 54.000 0.186 0.000 0.833 32 D CB -0.359 40.514 40.800 0.121 0.000 0.961 32 D HN 0.418 nan 8.370 nan 0.000 0.470 33 D N -0.106 120.334 120.400 0.068 0.000 2.178 33 D HA -0.052 4.582 4.640 -0.010 0.000 0.202 33 D C 2.155 178.459 176.300 0.007 0.000 0.974 33 D CA 0.538 54.561 54.000 0.038 0.000 0.841 33 D CB -0.140 40.667 40.800 0.011 0.000 0.953 33 D HN 0.239 nan 8.370 nan 0.000 0.478 34 M N -0.689 118.884 119.600 -0.045 0.000 2.099 34 M HA -0.108 4.366 4.480 -0.010 0.000 0.262 34 M C 1.872 178.061 176.300 -0.186 0.000 1.067 34 M CA 1.056 56.268 55.300 -0.147 0.000 1.124 34 M CB -0.253 32.205 32.600 -0.237 0.000 1.353 34 M HN -0.062 nan 8.290 nan 0.000 0.410 35 F N 0.724 120.605 119.950 -0.116 0.000 2.102 35 F HA -0.221 4.301 4.527 -0.009 0.000 0.298 35 F C 2.534 178.226 175.800 -0.180 0.000 1.105 35 F CA 1.833 59.684 58.000 -0.248 0.000 1.239 35 F CB -0.670 38.256 39.000 -0.124 0.000 0.991 35 F HN 0.242 nan 8.300 nan 0.000 0.474 36 E N -0.369 119.952 120.200 0.203 0.000 2.085 36 E HA -0.212 4.132 4.350 -0.010 0.000 0.194 36 E C 2.036 178.712 176.600 0.127 0.000 0.994 36 E CA 1.944 58.469 56.400 0.209 0.000 0.801 36 E CB -0.111 29.675 29.700 0.143 0.000 0.743 36 E HN 0.308 nan 8.360 nan 0.000 0.453 37 T N 1.149 115.729 114.554 0.043 0.000 2.708 37 T HA -0.185 4.159 4.350 -0.010 0.000 0.266 37 T C 1.788 176.488 174.700 -0.001 0.000 1.037 37 T CA 1.439 63.547 62.100 0.014 0.000 1.146 37 T CB -0.223 68.630 68.868 -0.024 0.000 0.865 37 T HN 0.261 nan 8.240 nan 0.000 0.435 38 M N -0.056 119.497 119.600 -0.078 0.000 2.080 38 M HA -0.159 4.315 4.480 -0.010 0.000 0.260 38 M C 1.918 178.201 176.300 -0.029 0.000 1.068 38 M CA 1.855 57.084 55.300 -0.118 0.000 1.109 38 M CB -0.276 32.165 32.600 -0.265 0.000 1.342 38 M HN 0.249 nan 8.290 nan 0.000 0.405 39 Y N 0.229 120.579 120.300 0.083 0.000 2.181 39 Y HA -0.084 4.460 4.550 -0.009 0.000 0.288 39 Y C 2.705 178.632 175.900 0.045 0.000 1.146 39 Y CA 1.320 59.461 58.100 0.068 0.000 1.164 39 Y CB -1.398 37.106 38.460 0.074 0.000 0.982 39 Y HN 0.378 nan 8.280 nan 0.000 0.515 40 A N -0.049 122.887 122.820 0.193 0.000 1.972 40 A HA -0.136 4.178 4.320 -0.010 0.000 0.219 40 A C 1.907 179.543 177.584 0.087 0.000 1.169 40 A CA 1.693 53.800 52.037 0.117 0.000 0.635 40 A CB -0.322 18.730 19.000 0.087 0.000 0.810 40 A HN 0.303 nan 8.150 nan 0.000 0.446 41 E N -0.386 119.861 120.200 0.077 0.000 2.479 41 E HA 0.053 4.397 4.350 -0.010 0.000 0.193 41 E C -0.381 176.254 176.600 0.059 0.000 1.049 41 E CA 0.364 56.800 56.400 0.061 0.000 0.870 41 E CB -0.161 29.568 29.700 0.049 0.000 0.944 41 E HN 0.721 nan 8.360 nan 0.000 0.492 42 E N -0.400 119.847 120.200 0.079 0.000 2.553 42 E HA -0.152 4.192 4.350 -0.010 0.000 0.264 42 E C 0.338 176.970 176.600 0.054 0.000 1.068 42 E CA 0.482 56.929 56.400 0.078 0.000 0.774 42 E CB -1.736 27.999 29.700 0.058 0.000 1.349 42 E HN 0.248 nan 8.360 nan 0.000 0.404 43 G N 0.471 109.294 108.800 0.039 0.000 2.461 43 G HA2 0.593 4.547 3.960 -0.010 0.000 0.329 43 G HA3 0.593 4.547 3.960 -0.010 0.000 0.329 43 G C 0.801 175.702 174.900 0.001 0.000 1.170 43 G CA -0.383 44.719 45.100 0.004 0.000 0.935 43 G HN 0.267 nan 8.290 nan 0.000 0.492 44 I N -1.920 118.637 120.570 -0.022 0.000 4.018 44 I HA 0.537 4.701 4.170 -0.010 0.000 0.337 44 I C 0.608 176.703 176.117 -0.036 0.000 1.327 44 I CA -0.292 61.004 61.300 -0.006 0.000 1.100 44 I CB 0.556 38.553 38.000 -0.004 0.000 1.025 44 I HN 0.507 nan 8.210 nan 0.000 0.396 45 G N 1.379 110.135 108.800 -0.072 0.000 2.698 45 G HA2 0.651 4.605 3.960 -0.010 0.000 0.293 45 G HA3 0.651 4.605 3.960 -0.010 0.000 0.293 45 G C -2.260 172.584 174.900 -0.094 0.000 1.437 45 G CA -0.540 44.511 45.100 -0.083 0.000 0.852 45 G HN 0.049 nan 8.290 nan 0.000 0.499 46 L N 0.406 121.556 121.223 -0.121 0.000 2.513 46 L HA 0.835 5.169 4.340 -0.010 0.000 0.261 46 L C -0.280 176.518 176.870 -0.121 0.000 0.945 46 L CA -0.401 54.362 54.840 -0.129 0.000 0.848 46 L CB 2.045 43.992 42.059 -0.187 0.000 1.334 46 L HN 1.161 nan 8.230 nan 0.000 0.407 47 A N 2.828 125.579 122.820 -0.116 0.000 2.324 47 A HA 0.770 5.084 4.320 -0.010 0.000 0.330 47 A C 0.918 178.420 177.584 -0.137 0.000 1.165 47 A CA 0.033 52.020 52.037 -0.085 0.000 0.813 47 A CB 1.414 20.424 19.000 0.016 0.000 1.197 47 A HN 1.215 nan 8.150 nan 0.000 0.484 48 A N 1.500 124.253 122.820 -0.112 0.000 1.978 48 A HA -0.081 4.233 4.320 -0.010 0.000 0.220 48 A C 1.995 179.463 177.584 -0.195 0.000 1.170 48 A CA 2.637 54.587 52.037 -0.144 0.000 0.636 48 A CB -1.148 17.780 19.000 -0.121 0.000 0.810 48 A HN 0.846 nan 8.150 nan 0.000 0.448 49 T N 0.352 114.815 114.554 -0.151 0.000 2.737 49 T HA -0.234 4.109 4.350 -0.010 0.000 0.269 49 T C 1.886 176.499 174.700 -0.144 0.000 1.040 49 T CA 1.831 63.846 62.100 -0.142 0.000 1.142 49 T CB -0.341 68.556 68.868 0.048 0.000 0.861 49 T HN 0.700 nan 8.240 nan 0.000 0.456 50 Q N 0.622 120.308 119.800 -0.190 0.000 2.291 50 Q HA -0.035 4.299 4.340 -0.010 0.000 0.206 50 Q C 2.015 177.945 176.000 -0.117 0.000 0.976 50 Q CA 1.047 56.743 55.803 -0.179 0.000 0.875 50 Q CB -0.232 28.337 28.738 -0.282 0.000 0.927 50 Q HN 0.600 nan 8.270 nan 0.000 0.450 51 V N -2.867 116.962 119.914 -0.142 0.000 3.177 51 V HA 0.206 4.320 4.120 -0.010 0.000 0.342 51 V C -0.189 175.821 176.094 -0.141 0.000 1.379 51 V CA 0.128 62.358 62.300 -0.116 0.000 1.191 51 V CB 0.003 31.763 31.823 -0.106 0.000 1.167 51 V HN 0.172 nan 8.190 nan 0.000 0.471 52 D N 0.499 120.786 120.400 -0.188 0.000 2.870 52 D HA -0.215 4.418 4.640 -0.010 0.000 0.228 52 D C -0.286 175.764 176.300 -0.415 0.000 1.147 52 D CA 1.002 54.868 54.000 -0.225 0.000 0.757 52 D CB -1.396 39.386 40.800 -0.030 0.000 1.091 52 D HN 0.709 nan 8.370 nan 0.000 0.429 53 I N 1.411 121.659 120.570 -0.537 0.000 2.390 53 I HA 0.145 4.309 4.170 -0.010 0.000 0.283 53 I C 0.426 176.221 176.117 -0.537 0.000 1.016 53 I CA -0.765 60.297 61.300 -0.398 0.000 1.151 53 I CB 1.304 39.188 38.000 -0.194 0.000 1.293 53 I HN 0.028 nan 8.210 nan 0.000 0.458 54 H N 6.442 125.506 119.070 -0.011 0.000 2.638 54 H HA 0.334 4.886 4.556 -0.007 0.000 0.232 54 H C -0.424 174.902 175.328 -0.004 0.000 1.756 54 H CA 0.023 56.067 56.048 -0.007 0.000 1.234 54 H CB 0.055 29.814 29.762 -0.005 0.000 1.616 54 H HN 0.572 nan 8.280 nan 0.000 0.510 55 Q N 0.612 120.421 119.800 0.014 0.000 2.413 55 Q HA 0.388 4.722 4.340 -0.010 0.000 0.276 55 Q C 0.049 176.053 176.000 0.006 0.000 1.099 55 Q CA -1.025 54.787 55.803 0.015 0.000 0.814 55 Q CB 2.550 31.287 28.738 -0.002 0.000 1.379 55 Q HN 0.363 nan 8.270 nan 0.000 0.436 56 R N 1.737 122.244 120.500 0.013 0.000 3.268 56 R HA 0.301 4.635 4.340 -0.010 0.000 0.217 56 R C -0.531 175.770 176.300 0.003 0.000 1.568 56 R CA 0.297 56.404 56.100 0.011 0.000 1.322 56 R CB -0.572 29.736 30.300 0.014 0.000 1.280 56 R HN 0.373 nan 8.270 nan 0.000 0.667 57 I N 3.236 123.799 120.570 -0.011 0.000 2.478 57 I HA 0.408 4.572 4.170 -0.010 0.000 0.287 57 I C -0.324 175.765 176.117 -0.046 0.000 1.042 57 I CA -0.756 60.529 61.300 -0.024 0.000 1.067 57 I CB 1.936 39.912 38.000 -0.041 0.000 1.233 57 I HN 0.246 nan 8.210 nan 0.000 0.431 58 I N 6.491 127.036 120.570 -0.042 0.000 2.608 58 I HA 0.520 4.684 4.170 -0.010 0.000 0.295 58 I C -0.624 175.410 176.117 -0.138 0.000 1.049 58 I CA -1.057 60.202 61.300 -0.069 0.000 1.063 58 I CB 2.457 40.454 38.000 -0.005 0.000 1.248 58 I HN 0.293 nan 8.210 nan 0.000 0.424 59 V N 4.459 124.205 119.914 -0.280 0.000 2.604 59 V HA 0.711 4.825 4.120 -0.010 0.000 0.305 59 V C -0.765 175.131 176.094 -0.330 0.000 1.043 59 V CA -0.459 61.517 62.300 -0.540 0.000 0.888 59 V CB 1.863 32.845 31.823 -1.401 0.000 0.995 59 V HN 0.591 nan 8.190 nan 0.000 0.429 60 I N 3.325 123.834 120.570 -0.102 0.000 2.647 60 I HA 0.658 4.822 4.170 -0.010 0.000 0.295 60 I C -1.524 174.719 176.117 0.209 0.000 1.078 60 I CA -0.170 61.150 61.300 0.034 0.000 1.048 60 I CB 2.379 40.413 38.000 0.056 0.000 1.239 60 I HN 0.782 nan 8.210 nan 0.000 0.421 61 D N 4.460 124.961 120.400 0.169 0.000 2.365 61 D HA 0.168 4.802 4.640 -0.010 0.000 0.235 61 D C 0.139 176.529 176.300 0.150 0.000 1.368 61 D CA -0.318 53.811 54.000 0.214 0.000 1.001 61 D CB 1.959 42.969 40.800 0.350 0.000 1.364 61 D HN 0.311 nan 8.370 nan 0.000 0.577 62 V N 1.712 121.686 119.914 0.100 0.000 3.541 62 V HA 0.207 4.321 4.120 -0.010 0.000 0.267 62 V C 0.913 177.047 176.094 0.067 0.000 1.213 62 V CA 0.631 62.971 62.300 0.068 0.000 1.149 62 V CB -0.627 31.219 31.823 0.039 0.000 0.822 62 V HN 0.473 nan 8.190 nan 0.000 0.462 63 S N 0.065 115.813 115.700 0.079 0.000 2.572 63 S HA 0.110 4.574 4.470 -0.010 0.000 0.279 63 S C 1.026 175.654 174.600 0.046 0.000 1.341 63 S CA 0.544 58.775 58.200 0.051 0.000 1.043 63 S CB 1.192 64.415 63.200 0.038 0.000 0.887 63 S HN 0.639 nan 8.310 nan 0.000 0.516 64 E N 1.590 121.802 120.200 0.020 0.000 2.106 64 E HA -0.200 4.144 4.350 -0.010 0.000 0.192 64 E C 1.218 177.811 176.600 -0.012 0.000 0.984 64 E CA 0.866 57.271 56.400 0.008 0.000 0.806 64 E CB -0.090 29.611 29.700 0.000 0.000 0.750 64 E HN 0.739 nan 8.360 nan 0.000 0.458 65 N N 0.615 119.300 118.700 -0.025 0.000 2.398 65 N HA 0.005 4.739 4.740 -0.010 0.000 0.188 65 N C -0.604 174.843 175.510 -0.105 0.000 1.122 65 N CA 0.183 53.198 53.050 -0.058 0.000 0.866 65 N CB -0.031 38.426 38.487 -0.051 0.000 0.970 65 N HN 0.117 nan 8.380 nan 0.000 0.462 66 R N 0.624 121.074 120.500 -0.083 0.000 3.336 66 R HA -0.159 4.175 4.340 -0.010 0.000 0.260 66 R C -0.947 175.252 176.300 -0.168 0.000 1.032 66 R CA 1.047 57.050 56.100 -0.162 0.000 0.693 66 R CB -2.037 27.900 30.300 -0.605 0.000 1.134 66 R HN 0.345 nan 8.270 nan 0.000 0.433 67 D N -1.067 119.292 120.400 -0.068 0.000 2.785 67 D HA 0.067 4.701 4.640 -0.010 0.000 0.324 67 D C -0.302 175.970 176.300 -0.047 0.000 1.523 67 D CA -0.413 53.539 54.000 -0.079 0.000 0.789 67 D CB 0.277 41.026 40.800 -0.084 0.000 1.171 67 D HN 0.428 nan 8.370 nan 0.000 0.447 68 E N 0.866 121.060 120.200 -0.009 0.000 3.898 68 E HA 0.247 4.591 4.350 -0.010 0.000 0.219 68 E C -0.460 176.156 176.600 0.027 0.000 1.207 68 E CA -0.519 55.882 56.400 0.001 0.000 1.240 68 E CB 1.105 30.816 29.700 0.018 0.000 1.239 68 E HN 0.037 nan 8.360 nan 0.000 0.422 69 R N 1.280 121.753 120.500 -0.046 0.000 2.489 69 R HA 0.254 4.588 4.340 -0.010 0.000 0.287 69 R C -0.446 175.915 176.300 0.101 0.000 1.053 69 R CA -0.149 55.918 56.100 -0.055 0.000 1.036 69 R CB 0.509 30.532 30.300 -0.462 0.000 0.966 69 R HN 0.131 nan 8.270 nan 0.000 0.432 70 L N 3.707 125.102 121.223 0.287 0.000 2.381 70 L HA 0.411 4.745 4.340 -0.010 0.000 0.274 70 L C -1.289 175.742 176.870 0.268 0.000 0.988 70 L CA -0.580 54.377 54.840 0.194 0.000 0.824 70 L CB 2.154 44.298 42.059 0.142 0.000 1.263 70 L HN 0.291 nan 8.230 nan 0.000 0.410 71 V N 6.368 126.407 119.914 0.208 0.000 2.444 71 V HA 0.474 4.588 4.120 -0.010 0.000 0.294 71 V C -0.802 175.448 176.094 0.260 0.000 1.022 71 V CA -0.457 61.961 62.300 0.196 0.000 0.850 71 V CB 1.654 33.596 31.823 0.199 0.000 0.992 71 V HN 0.506 nan 8.190 nan 0.000 0.426 72 L N 6.655 127.983 121.223 0.175 0.000 2.301 72 L HA 0.564 4.897 4.340 -0.010 0.000 0.278 72 L C -0.301 176.615 176.870 0.076 0.000 1.022 72 L CA 0.139 55.074 54.840 0.158 0.000 0.854 72 L CB 1.034 43.152 42.059 0.098 0.000 1.226 72 L HN 0.475 nan 8.230 nan 0.000 0.429 73 I N 3.969 124.589 120.570 0.082 0.000 2.359 73 I HA 0.315 4.479 4.170 -0.010 0.000 0.294 73 I C 0.096 176.217 176.117 0.007 0.000 0.987 73 I CA -0.580 60.745 61.300 0.041 0.000 1.225 73 I CB 0.918 38.953 38.000 0.058 0.000 1.366 73 I HN 0.539 nan 8.210 nan 0.000 0.466 74 N N 4.206 122.906 118.700 -0.000 0.000 2.714 74 N HA -0.125 4.609 4.740 -0.010 0.000 0.253 74 N C -2.392 173.095 175.510 -0.038 0.000 1.024 74 N CA 0.249 53.291 53.050 -0.013 0.000 0.726 74 N CB -1.289 37.190 38.487 -0.012 0.000 0.908 74 N HN 0.375 nan 8.380 nan 0.000 0.542 75 P HA 0.084 nan 4.420 nan 0.000 0.271 75 P C -0.160 177.109 177.300 -0.051 0.000 1.216 75 P CA 0.438 63.500 63.100 -0.064 0.000 0.776 75 P CB 1.016 32.696 31.700 -0.033 0.000 0.881 76 E N 2.735 122.893 120.200 -0.070 0.000 2.224 76 E HA 0.312 4.656 4.350 -0.010 0.000 0.265 76 E C -1.297 175.277 176.600 -0.043 0.000 0.878 76 E CA -1.077 55.294 56.400 -0.048 0.000 0.759 76 E CB 1.282 30.951 29.700 -0.052 0.000 1.164 76 E HN 0.233 nan 8.360 nan 0.000 0.414 77 L N 6.241 127.450 121.223 -0.023 0.000 2.385 77 L HA 0.173 4.507 4.340 -0.010 0.000 0.281 77 L C 0.164 177.025 176.870 -0.015 0.000 1.106 77 L CA 0.315 55.146 54.840 -0.015 0.000 0.856 77 L CB 0.404 42.462 42.059 -0.002 0.000 1.186 77 L HN 0.842 nan 8.230 nan 0.000 0.453 78 L N 3.125 124.337 121.223 -0.018 0.000 2.202 78 L HA 0.273 4.606 4.340 -0.010 0.000 0.205 78 L C 0.754 177.620 176.870 -0.006 0.000 1.083 78 L CA 0.449 55.280 54.840 -0.015 0.000 0.790 78 L CB 0.002 42.050 42.059 -0.018 0.000 0.942 78 L HN 0.705 nan 8.230 nan 0.000 0.452 79 E N 0.101 120.299 120.200 -0.003 0.000 2.401 79 E HA 0.376 4.720 4.350 -0.010 0.000 0.280 79 E C -1.632 174.970 176.600 0.004 0.000 1.039 79 E CA -0.740 55.661 56.400 0.001 0.000 0.814 79 E CB 2.109 31.810 29.700 0.002 0.000 1.275 79 E HN 0.088 nan 8.360 nan 0.000 0.448 80 K N 0.193 120.597 120.400 0.005 0.000 2.568 80 K HA 0.713 5.027 4.320 -0.010 0.000 0.273 80 K C -1.606 174.998 176.600 0.006 0.000 0.951 80 K CA -0.800 55.491 56.287 0.007 0.000 0.854 80 K CB 1.903 34.408 32.500 0.009 0.000 1.424 80 K HN 0.495 nan 8.250 nan 0.000 0.427 81 S N -0.203 115.500 115.700 0.005 0.000 2.565 81 S HA 0.830 5.294 4.470 -0.010 0.000 0.269 81 S C 0.136 174.737 174.600 0.002 0.000 1.153 81 S CA -0.297 57.906 58.200 0.004 0.000 0.835 81 S CB 1.127 64.329 63.200 0.004 0.000 1.122 81 S HN 1.775 nan 8.310 nan 0.000 0.462 82 G N 1.010 109.811 108.800 0.002 0.000 2.796 82 G HA2 0.195 4.149 3.960 -0.010 0.000 0.226 82 G HA3 0.195 4.149 3.960 -0.010 0.000 0.226 82 G C -1.336 173.562 174.900 -0.003 0.000 1.381 82 G CA 0.090 45.189 45.100 -0.001 0.000 0.867 82 G HN 1.202 nan 8.290 nan 0.000 0.552 83 E N -1.208 118.988 120.200 -0.006 0.000 2.356 83 E HA 0.822 5.166 4.350 -0.010 0.000 0.275 83 E C 0.061 176.650 176.600 -0.017 0.000 0.904 83 E CA -0.139 56.254 56.400 -0.011 0.000 0.757 83 E CB 2.247 31.942 29.700 -0.008 0.000 1.232 83 E HN 0.862 nan 8.360 nan 0.000 0.442 84 T N -0.209 114.329 114.554 -0.027 0.000 2.665 84 T HA 0.849 5.193 4.350 -0.010 0.000 0.303 84 T C -1.521 173.151 174.700 -0.047 0.000 1.334 84 T CA -0.247 61.834 62.100 -0.031 0.000 1.011 84 T CB 1.485 70.335 68.868 -0.029 0.000 1.573 84 T HN 0.886 nan 8.240 nan 0.000 0.492 85 G N 0.920 109.691 108.800 -0.049 0.000 2.498 85 G HA2 0.550 4.504 3.960 -0.010 0.000 0.301 85 G HA3 0.550 4.504 3.960 -0.010 0.000 0.301 85 G C -1.507 173.355 174.900 -0.063 0.000 1.577 85 G CA -0.196 44.864 45.100 -0.067 0.000 0.868 85 G HN 1.117 nan 8.290 nan 0.000 0.599 86 I N -2.374 118.148 120.570 -0.080 0.000 3.145 86 I HA 0.715 4.879 4.170 -0.010 0.000 0.313 86 I C -0.489 175.564 176.117 -0.108 0.000 1.122 86 I CA -1.358 59.894 61.300 -0.079 0.000 0.987 86 I CB 2.452 40.407 38.000 -0.075 0.000 1.236 86 I HN 0.409 nan 8.210 nan 0.000 0.453 87 E N 2.689 122.826 120.200 -0.104 0.000 2.029 87 E HA 0.165 4.509 4.350 -0.010 0.000 0.276 87 E C -0.876 175.603 176.600 -0.202 0.000 1.163 87 E CA -0.058 56.260 56.400 -0.137 0.000 0.909 87 E CB 0.494 30.138 29.700 -0.094 0.000 1.046 87 E HN 0.466 nan 8.360 nan 0.000 0.406 88 E N 1.393 121.391 120.200 -0.337 0.000 2.319 88 E HA 0.424 4.768 4.350 -0.010 0.000 0.268 88 E C 0.130 176.367 176.600 -0.605 0.000 1.050 88 E CA -0.582 55.559 56.400 -0.430 0.000 0.878 88 E CB 1.425 30.846 29.700 -0.464 0.000 1.066 88 E HN 0.461 nan 8.360 nan 0.000 0.406 89 G N 0.132 108.732 108.800 -0.333 0.000 2.537 89 G HA2 0.516 4.470 3.960 -0.010 0.000 0.308 89 G HA3 0.516 4.470 3.960 -0.010 0.000 0.308 89 G C -1.491 173.471 174.900 0.102 0.000 1.237 89 G CA -0.406 44.621 45.100 -0.121 0.000 0.968 89 G HN 0.587 nan 8.290 nan 0.000 0.481 90 C N 2.015 121.515 119.300 0.334 0.000 2.701 90 C HA 0.434 4.888 4.460 -0.010 0.000 0.336 90 C C 1.536 176.675 174.990 0.248 0.000 1.123 90 C CA -0.697 58.578 59.018 0.427 0.000 1.326 90 C CB 0.102 28.280 27.740 0.729 0.000 1.833 90 C HN 0.757 nan 8.230 nan 0.000 0.473 91 L N 3.326 124.655 121.223 0.177 0.000 2.261 91 L HA -0.057 4.277 4.340 -0.010 0.000 0.216 91 L C 2.146 179.062 176.870 0.075 0.000 1.114 91 L CA 1.395 56.293 54.840 0.097 0.000 0.777 91 L CB -0.321 41.784 42.059 0.076 0.000 0.910 91 L HN 0.781 nan 8.230 nan 0.000 0.440 92 S N -0.506 115.273 115.700 0.133 0.000 2.593 92 S HA 0.275 4.739 4.470 -0.010 0.000 0.217 92 S C 0.921 175.532 174.600 0.019 0.000 0.966 92 S CA 0.262 58.537 58.200 0.125 0.000 0.914 92 S CB 0.160 63.462 63.200 0.171 0.000 0.776 92 S HN 0.279 nan 8.310 nan 0.000 0.523 93 I N 2.406 122.982 120.570 0.010 0.000 2.933 93 I HA 0.213 4.377 4.170 -0.010 0.000 0.306 93 I C -2.813 173.295 176.117 -0.014 0.000 1.516 93 I CA -2.064 59.222 61.300 -0.023 0.000 0.819 93 I CB 1.269 39.266 38.000 -0.005 0.000 2.085 93 I HN -0.156 nan 8.210 nan 0.000 0.621 94 P HA -0.063 nan 4.420 nan 0.000 0.261 94 P C 0.318 177.603 177.300 -0.025 0.000 1.173 94 P CA 0.991 64.019 63.100 -0.120 0.000 0.760 94 P CB 0.485 32.034 31.700 -0.251 0.000 0.783 95 E N -1.272 118.936 120.200 0.012 0.000 3.799 95 E HA -0.221 4.123 4.350 -0.010 0.000 0.320 95 E C -0.131 176.500 176.600 0.053 0.000 0.760 95 E CA 0.898 57.315 56.400 0.027 0.000 1.153 95 E CB -0.865 28.844 29.700 0.014 0.000 1.589 95 E HN 0.593 nan 8.360 nan 0.000 0.448 96 Q N 0.754 120.614 119.800 0.099 0.000 2.271 96 Q HA 0.440 4.774 4.340 -0.010 0.000 0.258 96 Q C 0.110 176.230 176.000 0.200 0.000 0.936 96 Q CA -0.202 55.691 55.803 0.151 0.000 0.909 96 Q CB 1.447 30.293 28.738 0.179 0.000 1.253 96 Q HN 0.062 nan 8.270 nan 0.000 0.440 97 R N 0.604 121.172 120.500 0.113 0.000 2.740 97 R HA 0.913 5.247 4.340 -0.010 0.000 0.282 97 R C -0.965 175.341 176.300 0.010 0.000 0.969 97 R CA -0.925 55.166 56.100 -0.014 0.000 0.918 97 R CB 2.051 32.322 30.300 -0.048 0.000 1.175 97 R HN 0.699 nan 8.270 nan 0.000 0.464 98 A N 1.689 124.428 122.820 -0.134 0.000 2.555 98 A HA 0.346 4.660 4.320 -0.010 0.000 0.297 98 A C -1.479 176.044 177.584 -0.103 0.000 1.060 98 A CA -0.760 51.268 52.037 -0.016 0.000 0.710 98 A CB 1.362 20.493 19.000 0.219 0.000 1.282 98 A HN 0.564 nan 8.150 nan 0.000 0.399 99 L N 3.089 124.285 121.223 -0.046 0.000 2.462 99 L HA 0.553 4.887 4.340 -0.010 0.000 0.272 99 L C 0.055 176.899 176.870 -0.043 0.000 1.166 99 L CA 0.499 55.302 54.840 -0.061 0.000 0.880 99 L CB 0.772 42.811 42.059 -0.034 0.000 1.142 99 L HN 1.286 nan 8.230 nan 0.000 0.473 100 V N 3.749 123.602 119.914 -0.102 0.000 2.876 100 V HA 0.778 4.892 4.120 -0.010 0.000 0.312 100 V C -2.658 173.310 176.094 -0.211 0.000 1.085 100 V CA -2.082 60.129 62.300 -0.149 0.000 0.945 100 V CB 1.615 33.303 31.823 -0.225 0.000 1.017 100 V HN 0.755 nan 8.190 nan 0.000 0.428 101 P HA 0.508 nan 4.420 nan 0.000 0.276 101 P C -0.916 176.252 177.300 -0.221 0.000 1.235 101 P CA -0.040 62.968 63.100 -0.155 0.000 0.772 101 P CB 0.425 32.086 31.700 -0.066 0.000 0.871 102 R N 1.473 121.896 120.500 -0.128 0.000 2.774 102 R HA 0.691 5.025 4.340 -0.010 0.000 0.272 102 R C -0.630 175.642 176.300 -0.045 0.000 1.000 102 R CA -1.143 54.898 56.100 -0.099 0.000 0.906 102 R CB 1.919 32.162 30.300 -0.094 0.000 1.227 102 R HN 0.476 nan 8.270 nan 0.000 0.468 103 A N 0.766 123.572 122.820 -0.023 0.000 2.445 103 A HA 0.065 4.379 4.320 -0.010 0.000 0.242 103 A C 1.168 178.745 177.584 -0.012 0.000 1.075 103 A CA 0.074 52.105 52.037 -0.009 0.000 0.777 103 A CB 0.281 19.282 19.000 0.002 0.000 1.013 103 A HN 0.879 nan 8.150 nan 0.000 0.493 104 E N 0.914 121.109 120.200 -0.008 0.000 2.112 104 E HA -0.052 4.291 4.350 -0.010 0.000 0.190 104 E C -0.059 176.539 176.600 -0.002 0.000 0.979 104 E CA 0.932 57.327 56.400 -0.008 0.000 0.814 104 E CB 0.031 29.727 29.700 -0.007 0.000 0.762 104 E HN 0.638 nan 8.360 nan 0.000 0.460 105 K N 0.496 120.897 120.400 0.002 0.000 2.422 105 K HA 0.382 4.696 4.320 -0.010 0.000 0.251 105 K C -1.113 175.492 176.600 0.008 0.000 0.933 105 K CA -0.751 55.540 56.287 0.006 0.000 0.798 105 K CB 2.812 35.316 32.500 0.006 0.000 1.238 105 K HN -0.031 nan 8.250 nan 0.000 0.428 106 V N -1.319 118.603 119.914 0.012 0.000 3.007 106 V HA 0.620 4.734 4.120 -0.010 0.000 0.311 106 V C -1.205 174.897 176.094 0.014 0.000 1.120 106 V CA -1.006 61.302 62.300 0.012 0.000 0.980 106 V CB 1.984 33.816 31.823 0.015 0.000 1.033 106 V HN 0.791 nan 8.190 nan 0.000 0.429 107 K N 3.710 124.115 120.400 0.009 0.000 2.463 107 K HA 0.779 5.093 4.320 -0.010 0.000 0.255 107 K C -1.007 175.588 176.600 -0.008 0.000 0.942 107 K CA -0.736 55.555 56.287 0.007 0.000 0.814 107 K CB 1.815 34.319 32.500 0.006 0.000 1.122 107 K HN 0.994 nan 8.250 nan 0.000 0.425 108 I N -0.207 120.351 120.570 -0.020 0.000 2.957 108 I HA 0.645 4.809 4.170 -0.010 0.000 0.310 108 I C -1.076 174.966 176.117 -0.126 0.000 1.063 108 I CA -1.252 60.012 61.300 -0.060 0.000 1.033 108 I CB 2.145 40.110 38.000 -0.059 0.000 1.230 108 I HN 0.593 nan 8.210 nan 0.000 0.447 109 R N 2.864 123.263 120.500 -0.168 0.000 2.670 109 R HA 0.911 5.245 4.340 -0.010 0.000 0.289 109 R C -1.382 174.705 176.300 -0.356 0.000 0.965 109 R CA -0.407 55.534 56.100 -0.266 0.000 0.899 109 R CB 2.100 32.307 30.300 -0.156 0.000 1.173 109 R HN 1.071 nan 8.270 nan 0.000 0.456 110 A N 3.466 125.924 122.820 -0.604 0.000 2.536 110 A HA 0.493 4.807 4.320 -0.010 0.000 0.293 110 A C -1.834 175.518 177.584 -0.387 0.000 1.119 110 A CA -0.828 50.924 52.037 -0.474 0.000 0.654 110 A CB 1.061 19.770 19.000 -0.485 0.000 1.291 110 A HN 0.560 nan 8.150 nan 0.000 0.439 111 L N 1.361 122.541 121.223 -0.072 0.000 2.334 111 L HA 0.476 4.810 4.340 -0.010 0.000 0.275 111 L C -0.006 177.077 176.870 0.354 0.000 1.036 111 L CA -0.963 53.953 54.840 0.127 0.000 0.807 111 L CB 1.424 43.530 42.059 0.078 0.000 1.231 111 L HN 0.955 nan 8.230 nan 0.000 0.438 112 D N 0.833 121.478 120.400 0.409 0.000 2.478 112 D HA 0.068 4.702 4.640 -0.010 0.000 0.274 112 D C 0.930 177.323 176.300 0.154 0.000 1.234 112 D CA -0.544 53.622 54.000 0.277 0.000 1.069 112 D CB 0.548 41.384 40.800 0.060 0.000 1.113 112 D HN 0.395 nan 8.370 nan 0.000 0.571 113 R N -0.931 119.632 120.500 0.106 0.000 2.193 113 R HA -0.108 4.225 4.340 -0.010 0.000 0.229 113 R C 0.278 176.619 176.300 0.068 0.000 1.110 113 R CA 1.149 57.303 56.100 0.091 0.000 0.988 113 R CB -0.045 30.310 30.300 0.091 0.000 0.871 113 R HN 0.419 nan 8.270 nan 0.000 0.458 114 D N -1.389 119.048 120.400 0.061 0.000 2.339 114 D HA 0.103 4.737 4.640 -0.010 0.000 0.217 114 D C 0.887 177.221 176.300 0.056 0.000 1.050 114 D CA 0.953 54.982 54.000 0.049 0.000 0.856 114 D CB 0.945 41.767 40.800 0.036 0.000 0.922 114 D HN 0.472 nan 8.370 nan 0.000 0.518 115 G N 1.484 110.329 108.800 0.076 0.000 2.157 115 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.248 115 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.248 115 G C 0.170 175.119 174.900 0.082 0.000 0.979 115 G CA -0.213 44.931 45.100 0.072 0.000 0.650 115 G HN 0.284 nan 8.290 nan 0.000 0.529 116 K N 1.849 122.311 120.400 0.104 0.000 2.258 116 K HA 0.451 4.765 4.320 -0.010 0.000 0.284 116 K C -2.306 174.403 176.600 0.183 0.000 1.051 116 K CA -1.768 54.587 56.287 0.112 0.000 0.923 116 K CB 1.642 34.199 32.500 0.094 0.000 1.046 116 K HN 0.103 nan 8.250 nan 0.000 0.474 117 P HA 0.053 nan 4.420 nan 0.000 0.271 117 P C -0.958 176.474 177.300 0.219 0.000 1.218 117 P CA -0.056 63.110 63.100 0.109 0.000 0.780 117 P CB 0.266 31.988 31.700 0.037 0.000 0.901 118 F N -1.556 118.404 119.950 0.017 0.000 2.668 118 F HA 0.614 5.135 4.527 -0.010 0.000 0.309 118 F C -1.022 174.788 175.800 0.016 0.000 1.117 118 F CA -1.218 56.792 58.000 0.017 0.000 0.951 118 F CB 1.401 40.412 39.000 0.019 0.000 1.323 118 F HN 0.161 nan 8.300 nan 0.000 0.451 119 E N 1.702 121.991 120.200 0.148 0.000 2.207 119 E HA 0.672 5.016 4.350 -0.010 0.000 0.270 119 E C -1.895 174.820 176.600 0.190 0.000 0.927 119 E CA -1.226 55.200 56.400 0.043 0.000 0.799 119 E CB 2.828 32.546 29.700 0.030 0.000 1.172 119 E HN 0.630 nan 8.360 nan 0.000 0.404 120 L N 1.617 122.905 121.223 0.108 0.000 2.470 120 L HA 0.336 4.670 4.340 -0.010 0.000 0.268 120 L C -1.398 175.520 176.870 0.080 0.000 0.964 120 L CA -0.237 54.697 54.840 0.158 0.000 0.839 120 L CB 1.930 44.145 42.059 0.260 0.000 1.276 120 L HN 0.475 nan 8.230 nan 0.000 0.403 121 E N 3.520 123.761 120.200 0.069 0.000 2.156 121 E HA 0.799 5.143 4.350 -0.010 0.000 0.279 121 E C -0.988 175.639 176.600 0.045 0.000 0.965 121 E CA -0.602 55.825 56.400 0.045 0.000 0.789 121 E CB 1.767 31.488 29.700 0.034 0.000 1.098 121 E HN 0.767 nan 8.360 nan 0.000 0.397 122 A N 3.357 126.199 122.820 0.037 0.000 2.469 122 A HA 0.687 5.001 4.320 -0.010 0.000 0.299 122 A C -1.254 176.343 177.584 0.022 0.000 1.098 122 A CA -0.766 51.291 52.037 0.034 0.000 0.737 122 A CB 1.352 20.376 19.000 0.040 0.000 1.312 122 A HN 0.693 nan 8.150 nan 0.000 0.414 123 D N -0.926 119.484 120.400 0.018 0.000 2.867 123 D HA 0.695 5.329 4.640 -0.010 0.000 0.308 123 D C 0.667 176.970 176.300 0.006 0.000 1.202 123 D CA 0.175 54.181 54.000 0.010 0.000 1.035 123 D CB -0.051 40.754 40.800 0.008 0.000 1.427 123 D HN 1.793 nan 8.370 nan 0.000 0.570 124 G N -0.561 108.239 108.800 -0.001 0.000 2.581 124 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.291 124 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.291 124 G C 0.723 175.618 174.900 -0.008 0.000 1.277 124 G CA 0.608 45.705 45.100 -0.005 0.000 0.959 124 G HN 1.049 nan 8.290 nan 0.000 0.554 125 L N -0.431 120.786 121.223 -0.010 0.000 2.042 125 L HA 0.073 4.407 4.340 -0.010 0.000 0.210 125 L C 2.675 179.540 176.870 -0.009 0.000 1.076 125 L CA 2.980 57.809 54.840 -0.017 0.000 0.749 125 L CB -0.777 41.270 42.059 -0.019 0.000 0.893 125 L HN 0.795 nan 8.230 nan 0.000 0.432 126 L N -0.115 121.110 121.223 0.004 0.000 2.083 126 L HA -0.094 4.239 4.340 -0.010 0.000 0.209 126 L C 2.487 179.369 176.870 0.019 0.000 1.083 126 L CA 2.047 56.897 54.840 0.016 0.000 0.752 126 L CB -1.086 40.990 42.059 0.028 0.000 0.899 126 L HN 0.294 nan 8.230 nan 0.000 0.433 127 A N -0.263 122.565 122.820 0.014 0.000 1.902 127 A HA -0.184 4.130 4.320 -0.010 0.000 0.217 127 A C 2.268 179.860 177.584 0.013 0.000 1.181 127 A CA 2.094 54.140 52.037 0.016 0.000 0.623 127 A CB -0.867 18.139 19.000 0.009 0.000 0.818 127 A HN 0.505 nan 8.150 nan 0.000 0.443 128 I N -0.486 120.083 120.570 -0.001 0.000 2.226 128 I HA -0.340 3.824 4.170 -0.010 0.000 0.245 128 I C 2.532 178.659 176.117 0.017 0.000 1.100 128 I CA 1.198 62.494 61.300 -0.006 0.000 1.374 128 I CB -0.509 37.473 38.000 -0.031 0.000 1.057 128 I HN 0.394 nan 8.210 nan 0.000 0.413 129 C N 0.793 120.094 119.300 0.002 0.000 2.413 129 C HA -0.176 4.278 4.460 -0.010 0.000 0.276 129 C C 2.723 177.750 174.990 0.062 0.000 1.236 129 C CA 0.644 59.663 59.018 0.001 0.000 1.735 129 C CB -0.914 26.817 27.740 -0.016 0.000 2.031 129 C HN 0.439 nan 8.230 nan 0.000 0.474 130 I N 0.529 121.131 120.570 0.053 0.000 2.208 130 I HA -0.301 3.863 4.170 -0.010 0.000 0.245 130 I C 2.717 178.881 176.117 0.079 0.000 1.097 130 I CA 1.670 63.009 61.300 0.065 0.000 1.363 130 I CB -0.566 37.465 38.000 0.052 0.000 1.051 130 I HN 0.510 nan 8.210 nan 0.000 0.413 131 Q N -0.555 119.287 119.800 0.071 0.000 2.079 131 Q HA -0.270 4.064 4.340 -0.010 0.000 0.200 131 Q C 2.131 178.195 176.000 0.107 0.000 0.974 131 Q CA 1.815 57.660 55.803 0.070 0.000 0.840 131 Q CB -0.347 28.415 28.738 0.040 0.000 0.898 131 Q HN 0.609 nan 8.270 nan 0.000 0.430 132 H N 0.505 119.581 119.070 0.009 0.000 2.387 132 H HA -0.118 4.433 4.556 -0.009 0.000 0.299 132 H C 1.692 177.038 175.328 0.031 0.000 1.099 132 H CA 1.432 57.484 56.048 0.007 0.000 1.315 132 H CB 0.441 30.210 29.762 0.012 0.000 1.380 132 H HN 0.133 nan 8.280 nan 0.000 0.513 133 E N 0.282 120.676 120.200 0.322 0.000 2.112 133 E HA -0.113 4.231 4.350 -0.010 0.000 0.190 133 E C 2.297 179.004 176.600 0.179 0.000 0.979 133 E CA 0.819 57.399 56.400 0.301 0.000 0.814 133 E CB -0.174 29.639 29.700 0.188 0.000 0.762 133 E HN 0.650 nan 8.360 nan 0.000 0.460 134 M N 0.842 120.511 119.600 0.115 0.000 2.229 134 M HA -0.136 4.338 4.480 -0.010 0.000 0.264 134 M C 1.457 177.795 176.300 0.064 0.000 1.063 134 M CA 1.057 56.403 55.300 0.076 0.000 1.114 134 M CB -0.154 32.478 32.600 0.053 0.000 1.387 134 M HN -0.099 nan 8.290 nan 0.000 0.420 135 D N -0.330 120.093 120.400 0.038 0.000 2.117 135 D HA -0.171 4.463 4.640 -0.010 0.000 0.197 135 D C 1.951 178.246 176.300 -0.008 0.000 0.987 135 D CA 1.220 55.214 54.000 -0.012 0.000 0.829 135 D CB -0.436 40.324 40.800 -0.066 0.000 0.961 135 D HN 0.356 nan 8.370 nan 0.000 0.460 136 H N 0.199 119.278 119.070 0.015 0.000 2.387 136 H HA -0.049 4.501 4.556 -0.011 0.000 0.299 136 H C 2.245 177.590 175.328 0.028 0.000 1.099 136 H CA 0.689 56.748 56.048 0.017 0.000 1.315 136 H CB -0.276 29.511 29.762 0.041 0.000 1.380 136 H HN 0.211 nan 8.280 nan 0.000 0.513 137 L N 0.853 122.170 121.223 0.157 0.000 2.275 137 L HA -0.076 4.258 4.340 -0.010 0.000 0.215 137 L C 1.596 178.512 176.870 0.076 0.000 1.119 137 L CA 0.679 55.580 54.840 0.101 0.000 0.790 137 L CB -0.009 42.093 42.059 0.071 0.000 0.919 137 L HN 0.117 nan 8.230 nan 0.000 0.443 138 V N -3.894 116.054 119.914 0.057 0.000 2.982 138 V HA 0.535 4.649 4.120 -0.010 0.000 0.368 138 V C 1.089 177.194 176.094 0.017 0.000 1.350 138 V CA 0.056 62.374 62.300 0.029 0.000 1.251 138 V CB -0.294 31.536 31.823 0.012 0.000 1.284 138 V HN 0.387 nan 8.190 nan 0.000 0.533 139 G N 0.797 109.623 108.800 0.043 0.000 2.179 139 G HA2 -0.338 3.616 3.960 -0.010 0.000 0.257 139 G HA3 -0.338 3.616 3.960 -0.010 0.000 0.257 139 G C 0.150 175.043 174.900 -0.011 0.000 1.010 139 G CA 0.902 46.021 45.100 0.032 0.000 0.736 139 G HN 0.847 nan 8.290 nan 0.000 0.513 140 K N -0.237 120.140 120.400 -0.040 0.000 2.159 140 K HA 0.775 5.089 4.320 -0.010 0.000 0.266 140 K C 0.254 176.748 176.600 -0.176 0.000 0.975 140 K CA -0.891 55.333 56.287 -0.105 0.000 0.865 140 K CB 0.661 33.098 32.500 -0.104 0.000 1.087 140 K HN 0.178 nan 8.250 nan 0.000 0.446 141 L N 4.424 125.536 121.223 -0.185 0.000 2.323 141 L HA 0.413 4.747 4.340 -0.010 0.000 0.265 141 L C 0.930 177.718 176.870 -0.137 0.000 1.012 141 L CA -0.981 53.707 54.840 -0.253 0.000 0.820 141 L CB 1.177 43.105 42.059 -0.220 0.000 1.334 141 L HN 0.779 nan 8.230 nan 0.000 0.427 142 F N 0.352 120.229 119.950 -0.122 0.000 2.293 142 F HA -0.144 4.378 4.527 -0.008 0.000 0.300 142 F C 2.105 178.006 175.800 0.168 0.000 1.086 142 F CA 0.972 59.013 58.000 0.068 0.000 1.375 142 F CB -0.620 38.373 39.000 -0.011 0.000 1.045 142 F HN 0.509 nan 8.300 nan 0.000 0.516 143 M N -0.149 119.137 119.600 -0.523 0.000 2.374 143 M HA -0.067 4.407 4.480 -0.010 0.000 0.264 143 M C 0.744 176.998 176.300 -0.078 0.000 1.067 143 M CA 1.741 56.862 55.300 -0.297 0.000 1.103 143 M CB -0.894 31.436 32.600 -0.450 0.000 1.402 143 M HN -0.050 nan 8.290 nan 0.000 0.444 144 D N 0.611 120.947 120.400 -0.106 0.000 2.309 144 D HA -0.111 4.523 4.640 -0.010 0.000 0.212 144 D C 1.215 177.397 176.300 -0.196 0.000 0.968 144 D CA 1.294 55.184 54.000 -0.183 0.000 0.882 144 D CB -0.391 40.223 40.800 -0.310 0.000 0.918 144 D HN 0.603 nan 8.370 nan 0.000 0.503 145 Y N -0.003 120.291 120.300 -0.010 0.000 2.511 145 Y HA 0.181 4.726 4.550 -0.007 0.000 0.279 145 Y C 1.196 177.109 175.900 0.022 0.000 1.157 145 Y CA -0.048 58.061 58.100 0.014 0.000 1.300 145 Y CB 0.178 38.663 38.460 0.041 0.000 1.052 145 Y HN -0.141 nan 8.280 nan 0.000 0.529 146 L N -0.935 120.376 121.223 0.147 0.000 2.416 146 L HA 0.389 4.723 4.340 -0.010 0.000 0.263 146 L C 0.778 177.675 176.870 0.045 0.000 1.065 146 L CA -1.238 53.662 54.840 0.100 0.000 0.798 146 L CB 0.647 42.767 42.059 0.101 0.000 1.267 146 L HN -0.082 nan 8.230 nan 0.000 0.467 147 S N -0.726 114.997 115.700 0.038 0.000 2.584 147 S HA 0.169 4.633 4.470 -0.010 0.000 0.270 147 S C -1.969 172.634 174.600 0.005 0.000 1.346 147 S CA -0.876 57.335 58.200 0.018 0.000 1.018 147 S CB 0.891 64.102 63.200 0.019 0.000 0.899 147 S HN 0.384 nan 8.310 nan 0.000 0.542 148 P HA -0.111 nan 4.420 nan 0.000 0.216 148 P C 1.445 178.741 177.300 -0.007 0.000 1.153 148 P CA 1.216 64.309 63.100 -0.011 0.000 0.858 148 P CB -0.073 31.620 31.700 -0.012 0.000 0.789 149 L N -1.198 120.025 121.223 -0.000 0.000 2.093 149 L HA -0.162 4.172 4.340 -0.010 0.000 0.208 149 L C 2.359 179.232 176.870 0.006 0.000 1.085 149 L CA 1.366 56.207 54.840 0.002 0.000 0.755 149 L CB -0.729 41.333 42.059 0.005 0.000 0.904 149 L HN -0.059 nan 8.230 nan 0.000 0.435 150 K N 0.221 120.628 120.400 0.012 0.000 2.057 150 K HA -0.173 4.141 4.320 -0.010 0.000 0.207 150 K C 2.049 178.654 176.600 0.008 0.000 1.049 150 K CA 1.357 57.656 56.287 0.020 0.000 0.931 150 K CB -0.353 32.170 32.500 0.037 0.000 0.714 150 K HN 0.476 nan 8.250 nan 0.000 0.440 151 Q N 0.647 120.443 119.800 -0.007 0.000 2.050 151 Q HA -0.206 4.128 4.340 -0.010 0.000 0.202 151 Q C 2.316 178.299 176.000 -0.029 0.000 0.980 151 Q CA 1.502 57.286 55.803 -0.032 0.000 0.840 151 Q CB -0.166 28.546 28.738 -0.043 0.000 0.898 151 Q HN 0.400 nan 8.270 nan 0.000 0.424 152 Q N 0.985 120.774 119.800 -0.018 0.000 2.124 152 Q HA -0.184 4.150 4.340 -0.010 0.000 0.202 152 Q C 1.973 177.968 176.000 -0.008 0.000 0.977 152 Q CA 1.238 57.032 55.803 -0.014 0.000 0.850 152 Q CB 0.128 28.860 28.738 -0.009 0.000 0.901 152 Q HN 0.293 nan 8.270 nan 0.000 0.429 153 R N -0.073 120.426 120.500 -0.002 0.000 2.075 153 R HA -0.079 4.255 4.340 -0.010 0.000 0.232 153 R C 2.357 178.659 176.300 0.004 0.000 1.126 153 R CA 1.455 57.558 56.100 0.005 0.000 0.963 153 R CB -0.365 29.942 30.300 0.012 0.000 0.858 153 R HN 0.311 nan 8.270 nan 0.000 0.435 154 I N 0.710 121.280 120.570 -0.001 0.000 2.179 154 I HA -0.300 3.864 4.170 -0.010 0.000 0.242 154 I C 2.890 178.996 176.117 -0.019 0.000 1.088 154 I CA 1.304 62.600 61.300 -0.006 0.000 1.357 154 I CB -0.242 37.740 38.000 -0.030 0.000 1.051 154 I HN 0.155 nan 8.210 nan 0.000 0.409 155 R N 0.794 121.278 120.500 -0.027 0.000 2.073 155 R HA -0.231 4.103 4.340 -0.010 0.000 0.234 155 R C 2.287 178.583 176.300 -0.006 0.000 1.134 155 R CA 1.733 57.820 56.100 -0.021 0.000 0.952 155 R CB -0.191 30.095 30.300 -0.023 0.000 0.850 155 R HN 0.407 nan 8.270 nan 0.000 0.433 156 Q N 0.255 120.054 119.800 -0.003 0.000 2.061 156 Q HA -0.196 4.138 4.340 -0.010 0.000 0.204 156 Q C 2.132 178.137 176.000 0.007 0.000 0.984 156 Q CA 2.133 57.938 55.803 0.003 0.000 0.846 156 Q CB -0.036 28.705 28.738 0.004 0.000 0.902 156 Q HN 0.347 nan 8.270 nan 0.000 0.421 157 K N -0.012 120.393 120.400 0.008 0.000 2.063 157 K HA -0.133 4.181 4.320 -0.010 0.000 0.208 157 K C 2.126 178.731 176.600 0.009 0.000 1.048 157 K CA 1.415 57.708 56.287 0.011 0.000 0.928 157 K CB -0.181 32.329 32.500 0.016 0.000 0.713 157 K HN 0.069 nan 8.250 nan 0.000 0.442 158 V N 1.932 121.847 119.914 0.002 0.000 2.307 158 V HA -0.222 3.891 4.120 -0.010 0.000 0.245 158 V C 2.019 178.126 176.094 0.022 0.000 1.045 158 V CA 1.745 64.044 62.300 -0.003 0.000 1.024 158 V CB -0.457 31.355 31.823 -0.019 0.000 0.651 158 V HN 0.338 nan 8.190 nan 0.000 0.449 159 E N -0.068 120.146 120.200 0.023 0.000 2.118 159 E HA -0.239 4.105 4.350 -0.010 0.000 0.195 159 E C 2.290 178.908 176.600 0.030 0.000 0.992 159 E CA 1.181 57.600 56.400 0.031 0.000 0.804 159 E CB -0.139 29.574 29.700 0.022 0.000 0.741 159 E HN 0.583 nan 8.360 nan 0.000 0.458 160 K N 0.570 120.984 120.400 0.022 0.000 2.025 160 K HA -0.101 4.213 4.320 -0.010 0.000 0.207 160 K C 2.274 178.889 176.600 0.026 0.000 1.049 160 K CA 0.870 57.169 56.287 0.021 0.000 0.933 160 K CB -0.177 32.333 32.500 0.017 0.000 0.714 160 K HN 0.104 nan 8.250 nan 0.000 0.438 161 L N 1.304 122.543 121.223 0.027 0.000 2.042 161 L HA -0.243 4.091 4.340 -0.010 0.000 0.210 161 L C 1.819 178.719 176.870 0.050 0.000 1.076 161 L CA 1.191 56.050 54.840 0.031 0.000 0.749 161 L CB -0.404 41.668 42.059 0.021 0.000 0.893 161 L HN 0.191 nan 8.230 nan 0.000 0.432 162 D N -0.500 119.940 120.400 0.067 0.000 2.269 162 D HA -0.099 4.535 4.640 -0.010 0.000 0.208 162 D C 2.313 178.647 176.300 0.055 0.000 0.963 162 D CA 0.774 54.828 54.000 0.090 0.000 0.864 162 D CB 0.046 40.924 40.800 0.131 0.000 0.936 162 D HN 0.258 nan 8.370 nan 0.000 0.505 163 R N -0.323 120.201 120.500 0.040 0.000 2.119 163 R HA 0.123 4.457 4.340 -0.010 0.000 0.222 163 R C 1.114 177.430 176.300 0.026 0.000 1.088 163 R CA 0.212 56.329 56.100 0.029 0.000 0.984 163 R CB 0.132 30.445 30.300 0.022 0.000 0.884 163 R HN 0.133 nan 8.270 nan 0.000 0.447 164 L N 0.000 121.240 121.223 0.028 0.000 2.949 164 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 164 L CA 0.000 54.855 54.840 0.024 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502