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 2ai8_1_B 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 0.028 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 V N 3.963 123.893 119.914 0.027 0.000 2.488 2 V HA 0.328 4.441 4.120 -0.010 0.000 0.277 2 V C 0.046 176.145 176.094 0.007 0.000 1.046 2 V CA -0.124 62.191 62.300 0.024 0.000 0.986 2 V CB 0.329 32.170 31.823 0.030 0.000 0.989 2 V HN 0.657 nan 8.190 nan 0.000 0.475 3 L N 4.177 125.398 121.223 -0.003 0.000 2.360 3 L HA 0.491 4.825 4.340 -0.010 0.000 0.271 3 L C 0.370 177.228 176.870 -0.021 0.000 1.057 3 L CA -0.473 54.357 54.840 -0.018 0.000 0.803 3 L CB 1.051 43.091 42.059 -0.032 0.000 1.207 3 L HN 0.596 nan 8.230 nan 0.000 0.445 4 Q N 1.173 120.954 119.800 -0.030 0.000 2.314 4 Q HA 0.264 4.598 4.340 -0.010 0.000 0.258 4 Q C -1.216 174.758 176.000 -0.045 0.000 0.954 4 Q CA -0.446 55.332 55.803 -0.041 0.000 0.890 4 Q CB 1.446 30.151 28.738 -0.055 0.000 1.210 4 Q HN 0.430 nan 8.270 nan 0.000 0.410 5 V N 6.010 125.904 119.914 -0.034 0.000 2.383 5 V HA 0.231 4.345 4.120 -0.010 0.000 0.275 5 V C 0.319 176.407 176.094 -0.009 0.000 1.036 5 V CA -0.509 61.792 62.300 0.002 0.000 0.889 5 V CB 1.049 32.916 31.823 0.074 0.000 0.985 5 V HN 0.743 nan 8.190 nan 0.000 0.459 6 L N 5.602 126.834 121.223 0.014 0.000 2.439 6 L HA 0.369 4.702 4.340 -0.010 0.000 0.269 6 L C 0.222 177.216 176.870 0.207 0.000 1.179 6 L CA 0.051 54.908 54.840 0.028 0.000 0.828 6 L CB 0.069 42.149 42.059 0.035 0.000 1.106 6 L HN 0.649 nan 8.230 nan 0.000 0.467 7 H N 2.055 121.134 119.070 0.014 0.000 2.621 7 H HA 0.448 4.997 4.556 -0.011 0.000 0.360 7 H C -0.167 175.169 175.328 0.013 0.000 1.163 7 H CA -1.203 54.856 56.048 0.018 0.000 1.194 7 H CB 2.264 32.036 29.762 0.017 0.000 1.649 7 H HN 0.520 nan 8.280 nan 0.000 0.532 8 I N 0.775 121.418 120.570 0.121 0.000 2.938 8 I HA 0.130 4.294 4.170 -0.010 0.000 0.285 8 I C -1.864 174.289 176.117 0.060 0.000 1.182 8 I CA -1.761 59.571 61.300 0.053 0.000 1.388 8 I CB 0.488 38.485 38.000 -0.006 0.000 1.390 8 I HN 0.466 nan 8.210 nan 0.000 0.600 9 P HA 0.073 nan 4.420 nan 0.000 0.243 9 P C -0.418 176.893 177.300 0.018 0.000 1.672 9 P CA -0.071 63.037 63.100 0.014 0.000 1.000 9 P CB -0.191 31.511 31.700 0.003 0.000 1.562 10 D N 1.627 122.047 120.400 0.033 0.000 2.472 10 D HA -0.055 4.579 4.640 -0.010 0.000 0.248 10 D C 1.105 177.419 176.300 0.023 0.000 1.174 10 D CA 0.334 54.351 54.000 0.029 0.000 0.883 10 D CB 0.831 41.655 40.800 0.039 0.000 1.149 10 D HN 0.022 nan 8.370 nan 0.000 0.488 11 E N 3.476 123.682 120.200 0.009 0.000 2.409 11 E HA -0.119 4.225 4.350 -0.010 0.000 0.198 11 E C 1.644 178.243 176.600 -0.002 0.000 1.024 11 E CA 0.370 56.769 56.400 -0.002 0.000 0.861 11 E CB 0.113 29.804 29.700 -0.014 0.000 0.788 11 E HN 0.534 nan 8.360 nan 0.000 0.521 12 R N 0.006 120.518 120.500 0.020 0.000 2.189 12 R HA 0.023 4.357 4.340 -0.010 0.000 0.223 12 R C 2.199 178.559 176.300 0.100 0.000 1.092 12 R CA 0.417 56.541 56.100 0.041 0.000 0.989 12 R CB -0.120 30.241 30.300 0.103 0.000 0.876 12 R HN 0.151 nan 8.270 nan 0.000 0.457 13 L N 0.309 121.583 121.223 0.085 0.000 2.465 13 L HA -0.057 4.277 4.340 -0.010 0.000 0.224 13 L C 1.740 178.658 176.870 0.079 0.000 1.145 13 L CA 0.640 55.543 54.840 0.105 0.000 0.834 13 L CB -0.045 42.070 42.059 0.092 0.000 0.944 13 L HN 0.050 nan 8.230 nan 0.000 0.451 14 R N 0.151 120.668 120.500 0.029 0.000 2.334 14 R HA 0.139 4.473 4.340 -0.010 0.000 0.216 14 R C 0.231 176.518 176.300 -0.022 0.000 0.905 14 R CA 0.070 56.169 56.100 -0.002 0.000 1.064 14 R CB -0.136 30.151 30.300 -0.022 0.000 1.046 14 R HN 0.282 nan 8.270 nan 0.000 0.508 15 K N 1.150 121.521 120.400 -0.048 0.000 2.350 15 K HA 0.156 4.470 4.320 -0.010 0.000 0.279 15 K C -0.190 176.393 176.600 -0.029 0.000 1.027 15 K CA -0.105 56.104 56.287 -0.130 0.000 0.969 15 K CB 1.403 33.624 32.500 -0.465 0.000 0.954 15 K HN -0.245 nan 8.250 nan 0.000 0.474 16 V N 3.198 123.091 119.914 -0.035 0.000 2.408 16 V HA 0.153 4.266 4.120 -0.010 0.000 0.267 16 V C 0.427 176.543 176.094 0.036 0.000 1.047 16 V CA -0.683 61.623 62.300 0.009 0.000 0.937 16 V CB 0.812 32.631 31.823 -0.006 0.000 0.999 16 V HN 0.880 nan 8.190 nan 0.000 0.472 17 A N 6.438 129.306 122.820 0.080 0.000 2.445 17 A HA 0.374 4.688 4.320 -0.010 0.000 0.242 17 A C 0.407 178.024 177.584 0.055 0.000 1.075 17 A CA -0.193 51.902 52.037 0.097 0.000 0.777 17 A CB 0.190 19.244 19.000 0.089 0.000 1.013 17 A HN 0.807 nan 8.150 nan 0.000 0.493 18 K N 2.496 122.929 120.400 0.055 0.000 2.098 18 K HA 0.403 4.717 4.320 -0.010 0.000 0.261 18 K C -2.563 174.054 176.600 0.028 0.000 0.987 18 K CA -1.736 54.571 56.287 0.033 0.000 0.916 18 K CB 0.925 33.443 32.500 0.031 0.000 1.039 18 K HN 0.532 nan 8.250 nan 0.000 0.455 19 P HA 0.006 nan 4.420 nan 0.000 0.271 19 P C -0.175 177.134 177.300 0.017 0.000 1.218 19 P CA -0.277 62.833 63.100 0.016 0.000 0.780 19 P CB 0.577 32.284 31.700 0.011 0.000 0.901 20 V N 3.893 123.817 119.914 0.016 0.000 2.585 20 V HA -0.035 4.079 4.120 -0.010 0.000 0.296 20 V C 1.878 177.982 176.094 0.016 0.000 1.035 20 V CA 0.561 62.871 62.300 0.017 0.000 1.084 20 V CB 0.228 32.062 31.823 0.019 0.000 0.953 20 V HN 0.587 nan 8.190 nan 0.000 0.483 21 E N 2.904 123.113 120.200 0.016 0.000 2.042 21 E HA 0.034 4.377 4.350 -0.010 0.000 0.189 21 E C 0.725 177.335 176.600 0.016 0.000 0.974 21 E CA 0.694 57.103 56.400 0.015 0.000 0.806 21 E CB 0.391 30.099 29.700 0.013 0.000 0.769 21 E HN 0.797 nan 8.360 nan 0.000 0.451 22 E N 0.356 120.567 120.200 0.017 0.000 2.275 22 E HA 0.251 4.595 4.350 -0.010 0.000 0.270 22 E C -1.242 175.371 176.600 0.022 0.000 0.882 22 E CA -0.316 56.096 56.400 0.019 0.000 0.758 22 E CB 2.174 31.884 29.700 0.017 0.000 1.195 22 E HN -0.244 nan 8.360 nan 0.000 0.419 23 V N 5.802 125.732 119.914 0.027 0.000 2.287 23 V HA 0.063 4.177 4.120 -0.010 0.000 0.246 23 V C 0.145 176.255 176.094 0.028 0.000 1.165 23 V CA -0.209 62.110 62.300 0.031 0.000 1.088 23 V CB -1.245 30.603 31.823 0.041 0.000 1.242 23 V HN 0.538 nan 8.190 nan 0.000 0.497 24 N N 3.924 122.638 118.700 0.023 0.000 2.776 24 N HA 0.594 5.327 4.740 -0.010 0.000 0.319 24 N C 1.276 176.799 175.510 0.021 0.000 1.316 24 N CA -0.200 52.862 53.050 0.021 0.000 0.890 24 N CB 0.602 39.099 38.487 0.017 0.000 1.165 24 N HN 0.192 nan 8.380 nan 0.000 0.596 25 A N -0.646 122.186 122.820 0.019 0.000 1.908 25 A HA -0.224 4.090 4.320 -0.010 0.000 0.218 25 A C 1.984 179.579 177.584 0.019 0.000 1.181 25 A CA 2.199 54.248 52.037 0.019 0.000 0.627 25 A CB -1.208 17.802 19.000 0.016 0.000 0.818 25 A HN 0.831 nan 8.150 nan 0.000 0.445 26 E N 0.199 120.408 120.200 0.016 0.000 2.110 26 E HA -0.160 4.184 4.350 -0.010 0.000 0.193 26 E C 1.705 178.314 176.600 0.014 0.000 0.988 26 E CA 1.364 57.772 56.400 0.013 0.000 0.804 26 E CB -0.278 29.428 29.700 0.010 0.000 0.745 26 E HN 0.477 nan 8.360 nan 0.000 0.458 27 I N 0.903 121.482 120.570 0.016 0.000 2.252 27 I HA -0.229 3.935 4.170 -0.010 0.000 0.245 27 I C 2.268 178.400 176.117 0.025 0.000 1.102 27 I CA 1.421 62.730 61.300 0.017 0.000 1.385 27 I CB -1.295 36.718 38.000 0.021 0.000 1.064 27 I HN 0.318 nan 8.210 nan 0.000 0.414 28 Q N -0.065 119.755 119.800 0.033 0.000 2.224 28 Q HA -0.192 4.142 4.340 -0.010 0.000 0.203 28 Q C 2.315 178.345 176.000 0.050 0.000 0.970 28 Q CA 1.036 56.868 55.803 0.047 0.000 0.865 28 Q CB -0.194 28.571 28.738 0.044 0.000 0.922 28 Q HN 0.437 nan 8.270 nan 0.000 0.445 29 R N 0.913 121.433 120.500 0.035 0.000 2.073 29 R HA -0.086 4.248 4.340 -0.010 0.000 0.229 29 R C 2.074 178.391 176.300 0.029 0.000 1.120 29 R CA 0.909 57.029 56.100 0.033 0.000 0.967 29 R CB -0.067 30.246 30.300 0.022 0.000 0.862 29 R HN 0.220 nan 8.270 nan 0.000 0.436 30 I N 0.346 120.924 120.570 0.014 0.000 2.179 30 I HA -0.262 3.902 4.170 -0.010 0.000 0.242 30 I C 2.238 178.348 176.117 -0.011 0.000 1.088 30 I CA 1.032 62.327 61.300 -0.007 0.000 1.357 30 I CB -0.189 37.798 38.000 -0.020 0.000 1.051 30 I HN 0.038 nan 8.210 nan 0.000 0.409 31 V N 0.900 120.820 119.914 0.010 0.000 2.332 31 V HA -0.310 3.804 4.120 -0.010 0.000 0.248 31 V C 2.081 178.240 176.094 0.108 0.000 1.055 31 V CA 2.043 64.352 62.300 0.015 0.000 1.038 31 V CB -0.681 31.193 31.823 0.085 0.000 0.651 31 V HN 0.421 nan 8.190 nan 0.000 0.450 32 D N -0.138 120.349 120.400 0.146 0.000 2.117 32 D HA -0.150 4.484 4.640 -0.010 0.000 0.198 32 D C 1.911 178.299 176.300 0.147 0.000 0.982 32 D CA 1.364 55.480 54.000 0.193 0.000 0.828 32 D CB -0.356 40.518 40.800 0.124 0.000 0.967 32 D HN 0.406 nan 8.370 nan 0.000 0.464 33 D N 0.051 120.493 120.400 0.071 0.000 2.144 33 D HA -0.074 4.559 4.640 -0.010 0.000 0.199 33 D C 2.178 178.487 176.300 0.014 0.000 0.984 33 D CA 0.550 54.576 54.000 0.042 0.000 0.834 33 D CB -0.171 40.636 40.800 0.012 0.000 0.955 33 D HN 0.243 nan 8.370 nan 0.000 0.465 34 M N -0.721 118.855 119.600 -0.040 0.000 2.132 34 M HA -0.120 4.354 4.480 -0.010 0.000 0.263 34 M C 1.865 178.063 176.300 -0.170 0.000 1.065 34 M CA 1.017 56.233 55.300 -0.140 0.000 1.122 34 M CB -0.184 32.272 32.600 -0.240 0.000 1.365 34 M HN -0.056 nan 8.290 nan 0.000 0.411 35 F N 0.649 120.542 119.950 -0.096 0.000 2.134 35 F HA -0.190 4.331 4.527 -0.009 0.000 0.299 35 F C 2.509 178.237 175.800 -0.119 0.000 1.097 35 F CA 1.605 59.481 58.000 -0.207 0.000 1.264 35 F CB -0.607 38.352 39.000 -0.068 0.000 1.001 35 F HN 0.230 nan 8.300 nan 0.000 0.479 36 E N -0.450 119.894 120.200 0.241 0.000 2.077 36 E HA -0.192 4.152 4.350 -0.010 0.000 0.193 36 E C 2.020 178.706 176.600 0.144 0.000 0.989 36 E CA 1.831 58.370 56.400 0.231 0.000 0.800 36 E CB -0.058 29.733 29.700 0.152 0.000 0.746 36 E HN 0.294 nan 8.360 nan 0.000 0.452 37 T N 1.176 115.765 114.554 0.058 0.000 2.737 37 T HA -0.183 4.160 4.350 -0.010 0.000 0.265 37 T C 1.806 176.511 174.700 0.008 0.000 1.038 37 T CA 1.427 63.540 62.100 0.023 0.000 1.144 37 T CB -0.219 68.639 68.868 -0.017 0.000 0.866 37 T HN 0.249 nan 8.240 nan 0.000 0.434 38 M N -0.014 119.548 119.600 -0.064 0.000 2.065 38 M HA -0.171 4.303 4.480 -0.010 0.000 0.259 38 M C 1.944 178.228 176.300 -0.025 0.000 1.069 38 M CA 1.873 57.107 55.300 -0.110 0.000 1.110 38 M CB -0.290 32.155 32.600 -0.259 0.000 1.328 38 M HN 0.241 nan 8.290 nan 0.000 0.405 39 Y N 0.246 120.598 120.300 0.087 0.000 2.224 39 Y HA -0.116 4.428 4.550 -0.010 0.000 0.289 39 Y C 2.678 178.605 175.900 0.045 0.000 1.146 39 Y CA 1.331 59.473 58.100 0.069 0.000 1.182 39 Y CB -1.385 37.119 38.460 0.073 0.000 0.983 39 Y HN 0.389 nan 8.280 nan 0.000 0.524 40 A N -0.018 122.921 122.820 0.197 0.000 1.933 40 A HA -0.135 4.179 4.320 -0.010 0.000 0.218 40 A C 1.889 179.526 177.584 0.088 0.000 1.175 40 A CA 1.654 53.762 52.037 0.119 0.000 0.628 40 A CB -0.338 18.716 19.000 0.090 0.000 0.814 40 A HN 0.289 nan 8.150 nan 0.000 0.444 41 E N -0.224 120.022 120.200 0.076 0.000 2.489 41 E HA 0.054 4.398 4.350 -0.010 0.000 0.193 41 E C -0.362 176.274 176.600 0.060 0.000 1.057 41 E CA 0.295 56.730 56.400 0.059 0.000 0.866 41 E CB -0.286 29.441 29.700 0.045 0.000 0.916 41 E HN 0.714 nan 8.360 nan 0.000 0.500 42 E N -0.346 119.905 120.200 0.085 0.000 2.476 42 E HA -0.180 4.164 4.350 -0.010 0.000 0.251 42 E C 0.424 177.062 176.600 0.063 0.000 1.130 42 E CA 0.495 56.947 56.400 0.088 0.000 0.736 42 E CB -1.536 28.202 29.700 0.063 0.000 1.298 42 E HN 0.288 nan 8.360 nan 0.000 0.400 43 G N 0.298 109.125 108.800 0.045 0.000 2.521 43 G HA2 0.603 4.557 3.960 -0.010 0.000 0.323 43 G HA3 0.603 4.557 3.960 -0.010 0.000 0.323 43 G C 0.761 175.664 174.900 0.005 0.000 1.211 43 G CA -0.343 44.763 45.100 0.010 0.000 0.979 43 G HN 0.267 nan 8.290 nan 0.000 0.490 44 I N -2.488 118.074 120.570 -0.014 0.000 4.082 44 I HA 0.538 4.702 4.170 -0.010 0.000 0.337 44 I C 0.552 176.652 176.117 -0.028 0.000 1.352 44 I CA -0.345 60.954 61.300 -0.002 0.000 1.097 44 I CB 0.659 38.665 38.000 0.009 0.000 1.048 44 I HN 0.519 nan 8.210 nan 0.000 0.393 45 G N 1.615 110.378 108.800 -0.061 0.000 2.720 45 G HA2 0.654 4.608 3.960 -0.010 0.000 0.295 45 G HA3 0.654 4.608 3.960 -0.010 0.000 0.295 45 G C -2.226 172.625 174.900 -0.081 0.000 1.437 45 G CA -0.539 44.521 45.100 -0.067 0.000 0.886 45 G HN 0.064 nan 8.290 nan 0.000 0.509 46 L N 0.471 121.631 121.223 -0.106 0.000 2.592 46 L HA 0.828 5.162 4.340 -0.010 0.000 0.258 46 L C -0.509 176.288 176.870 -0.122 0.000 0.926 46 L CA -0.383 54.384 54.840 -0.122 0.000 0.885 46 L CB 1.950 43.904 42.059 -0.176 0.000 1.380 46 L HN 1.242 nan 8.230 nan 0.000 0.415 47 A N 2.893 125.638 122.820 -0.125 0.000 2.324 47 A HA 0.791 5.105 4.320 -0.010 0.000 0.330 47 A C 0.957 178.462 177.584 -0.133 0.000 1.165 47 A CA -0.000 51.983 52.037 -0.091 0.000 0.813 47 A CB 1.427 20.424 19.000 -0.005 0.000 1.197 47 A HN 1.344 nan 8.150 nan 0.000 0.484 48 A N 1.527 124.283 122.820 -0.107 0.000 1.917 48 A HA -0.117 4.196 4.320 -0.010 0.000 0.219 48 A C 2.034 179.517 177.584 -0.169 0.000 1.182 48 A CA 2.792 54.751 52.037 -0.131 0.000 0.633 48 A CB -1.300 17.636 19.000 -0.107 0.000 0.819 48 A HN 0.871 nan 8.150 nan 0.000 0.448 49 T N 0.187 114.670 114.554 -0.119 0.000 2.737 49 T HA -0.242 4.101 4.350 -0.010 0.000 0.269 49 T C 1.895 176.530 174.700 -0.108 0.000 1.040 49 T CA 1.856 63.901 62.100 -0.092 0.000 1.142 49 T CB -0.345 68.571 68.868 0.081 0.000 0.861 49 T HN 0.687 nan 8.240 nan 0.000 0.456 50 Q N 0.504 120.207 119.800 -0.161 0.000 2.291 50 Q HA -0.030 4.304 4.340 -0.010 0.000 0.206 50 Q C 1.950 177.889 176.000 -0.102 0.000 0.976 50 Q CA 0.982 56.692 55.803 -0.155 0.000 0.875 50 Q CB -0.145 28.439 28.738 -0.256 0.000 0.927 50 Q HN 0.598 nan 8.270 nan 0.000 0.450 51 V N -3.006 116.831 119.914 -0.129 0.000 3.043 51 V HA 0.220 4.334 4.120 -0.010 0.000 0.357 51 V C -0.228 175.784 176.094 -0.137 0.000 1.372 51 V CA 0.145 62.380 62.300 -0.109 0.000 1.214 51 V CB 0.064 31.826 31.823 -0.102 0.000 1.224 51 V HN 0.177 nan 8.190 nan 0.000 0.507 52 D N 0.424 120.715 120.400 -0.181 0.000 2.870 52 D HA -0.217 4.417 4.640 -0.010 0.000 0.228 52 D C -0.274 175.747 176.300 -0.466 0.000 1.147 52 D CA 1.057 54.906 54.000 -0.251 0.000 0.757 52 D CB -1.369 39.398 40.800 -0.054 0.000 1.091 52 D HN 0.708 nan 8.370 nan 0.000 0.429 53 I N 1.351 121.598 120.570 -0.538 0.000 2.382 53 I HA 0.154 4.318 4.170 -0.010 0.000 0.285 53 I C 0.255 176.069 176.117 -0.504 0.000 1.007 53 I CA -0.776 60.287 61.300 -0.395 0.000 1.142 53 I CB 1.321 39.204 38.000 -0.195 0.000 1.289 53 I HN 0.033 nan 8.210 nan 0.000 0.453 54 H N 6.533 125.597 119.070 -0.010 0.000 2.553 54 H HA 0.374 4.925 4.556 -0.007 0.000 0.222 54 H C -0.498 174.829 175.328 -0.003 0.000 1.779 54 H CA -0.031 56.014 56.048 -0.005 0.000 1.241 54 H CB 0.109 29.869 29.762 -0.003 0.000 1.647 54 H HN 0.566 nan 8.280 nan 0.000 0.523 55 Q N 0.662 120.477 119.800 0.024 0.000 2.423 55 Q HA 0.375 4.709 4.340 -0.010 0.000 0.278 55 Q C -0.020 175.988 176.000 0.013 0.000 1.097 55 Q CA -1.011 54.805 55.803 0.022 0.000 0.809 55 Q CB 2.648 31.389 28.738 0.004 0.000 1.391 55 Q HN 0.379 nan 8.270 nan 0.000 0.428 56 R N 1.737 122.248 120.500 0.019 0.000 2.853 56 R HA 0.261 4.595 4.340 -0.010 0.000 0.238 56 R C -0.522 175.782 176.300 0.007 0.000 1.538 56 R CA 0.409 56.519 56.100 0.017 0.000 1.166 56 R CB -0.632 29.679 30.300 0.018 0.000 1.201 56 R HN 0.360 nan 8.270 nan 0.000 0.606 57 I N 3.189 123.755 120.570 -0.008 0.000 2.499 57 I HA 0.424 4.588 4.170 -0.010 0.000 0.288 57 I C -0.318 175.771 176.117 -0.045 0.000 1.048 57 I CA -0.731 60.556 61.300 -0.023 0.000 1.062 57 I CB 2.047 40.023 38.000 -0.040 0.000 1.238 57 I HN 0.262 nan 8.210 nan 0.000 0.426 58 I N 6.411 126.954 120.570 -0.045 0.000 2.582 58 I HA 0.503 4.667 4.170 -0.010 0.000 0.292 58 I C -0.733 175.301 176.117 -0.138 0.000 1.066 58 I CA -1.050 60.209 61.300 -0.069 0.000 1.053 58 I CB 2.473 40.471 38.000 -0.004 0.000 1.241 58 I HN 0.279 nan 8.210 nan 0.000 0.421 59 V N 4.573 124.325 119.914 -0.271 0.000 2.604 59 V HA 0.730 4.844 4.120 -0.010 0.000 0.305 59 V C -0.736 175.186 176.094 -0.287 0.000 1.043 59 V CA -0.451 61.545 62.300 -0.506 0.000 0.888 59 V CB 2.002 33.029 31.823 -1.327 0.000 0.995 59 V HN 0.606 nan 8.190 nan 0.000 0.429 60 I N 2.950 123.485 120.570 -0.058 0.000 2.722 60 I HA 0.676 4.840 4.170 -0.010 0.000 0.295 60 I C -1.638 174.608 176.117 0.214 0.000 1.161 60 I CA -0.203 61.132 61.300 0.058 0.000 1.032 60 I CB 2.500 40.538 38.000 0.063 0.000 1.244 60 I HN 0.794 nan 8.210 nan 0.000 0.421 61 D N 3.845 124.338 120.400 0.155 0.000 2.333 61 D HA 0.147 4.781 4.640 -0.010 0.000 0.225 61 D C -0.005 176.373 176.300 0.131 0.000 1.345 61 D CA -0.262 53.847 54.000 0.182 0.000 0.971 61 D CB 1.904 42.874 40.800 0.285 0.000 1.451 61 D HN 0.314 nan 8.370 nan 0.000 0.561 62 V N 1.571 121.540 119.914 0.092 0.000 3.608 62 V HA 0.237 4.351 4.120 -0.010 0.000 0.269 62 V C 0.918 177.051 176.094 0.065 0.000 1.245 62 V CA 0.636 62.974 62.300 0.065 0.000 1.138 62 V CB -0.489 31.358 31.823 0.039 0.000 0.841 62 V HN 0.482 nan 8.190 nan 0.000 0.451 63 S N 0.208 115.954 115.700 0.077 0.000 2.560 63 S HA 0.097 4.561 4.470 -0.010 0.000 0.284 63 S C 1.029 175.660 174.600 0.052 0.000 1.327 63 S CA 0.569 58.801 58.200 0.054 0.000 1.055 63 S CB 1.165 64.391 63.200 0.043 0.000 0.868 63 S HN 0.663 nan 8.310 nan 0.000 0.506 64 E N 2.293 122.509 120.200 0.027 0.000 2.072 64 E HA -0.248 4.095 4.350 -0.010 0.000 0.191 64 E C 1.673 178.273 176.600 0.000 0.000 0.985 64 E CA 1.109 57.519 56.400 0.017 0.000 0.801 64 E CB -0.236 29.468 29.700 0.006 0.000 0.750 64 E HN 0.899 nan 8.360 nan 0.000 0.452 65 N N 0.076 118.768 118.700 -0.014 0.000 2.461 65 N HA -0.057 4.677 4.740 -0.010 0.000 0.188 65 N C -0.472 174.989 175.510 -0.082 0.000 1.134 65 N CA -0.030 52.993 53.050 -0.044 0.000 0.878 65 N CB 0.039 38.501 38.487 -0.042 0.000 0.972 65 N HN 0.066 nan 8.380 nan 0.000 0.456 66 R N 0.863 121.335 120.500 -0.046 0.000 3.336 66 R HA -0.133 4.201 4.340 -0.010 0.000 0.260 66 R C -1.120 175.107 176.300 -0.122 0.000 1.032 66 R CA 0.962 57.012 56.100 -0.083 0.000 0.693 66 R CB -1.756 28.286 30.300 -0.430 0.000 1.134 66 R HN 0.478 nan 8.270 nan 0.000 0.433 67 D N -1.052 119.320 120.400 -0.047 0.000 2.760 67 D HA 0.088 4.722 4.640 -0.010 0.000 0.314 67 D C -0.264 176.013 176.300 -0.038 0.000 1.464 67 D CA -0.402 53.558 54.000 -0.066 0.000 0.797 67 D CB 0.313 41.069 40.800 -0.074 0.000 1.149 67 D HN 0.403 nan 8.370 nan 0.000 0.455 68 E N 0.812 121.011 120.200 -0.001 0.000 3.935 68 E HA 0.228 4.572 4.350 -0.010 0.000 0.226 68 E C -0.469 176.147 176.600 0.027 0.000 1.220 68 E CA -0.510 55.893 56.400 0.005 0.000 1.226 68 E CB 1.052 30.766 29.700 0.023 0.000 1.237 68 E HN 0.053 nan 8.360 nan 0.000 0.417 69 R N 1.130 121.606 120.500 -0.039 0.000 2.537 69 R HA 0.261 4.595 4.340 -0.010 0.000 0.280 69 R C -0.422 175.941 176.300 0.105 0.000 1.058 69 R CA -0.160 55.917 56.100 -0.039 0.000 1.057 69 R CB 0.541 30.552 30.300 -0.481 0.000 0.973 69 R HN 0.095 nan 8.270 nan 0.000 0.438 70 L N 3.508 124.899 121.223 0.281 0.000 2.381 70 L HA 0.401 4.735 4.340 -0.010 0.000 0.274 70 L C -1.260 175.769 176.870 0.264 0.000 0.988 70 L CA -0.613 54.345 54.840 0.196 0.000 0.824 70 L CB 2.179 44.328 42.059 0.151 0.000 1.263 70 L HN 0.295 nan 8.230 nan 0.000 0.410 71 V N 6.419 126.455 119.914 0.203 0.000 2.448 71 V HA 0.497 4.611 4.120 -0.010 0.000 0.295 71 V C -0.340 175.902 176.094 0.246 0.000 1.025 71 V CA -0.490 61.920 62.300 0.183 0.000 0.859 71 V CB 1.702 33.635 31.823 0.184 0.000 0.988 71 V HN 0.601 nan 8.190 nan 0.000 0.431 72 L N 6.471 127.796 121.223 0.169 0.000 2.324 72 L HA 0.599 4.933 4.340 -0.010 0.000 0.274 72 L C -0.670 176.253 176.870 0.087 0.000 1.012 72 L CA -0.175 54.766 54.840 0.168 0.000 0.859 72 L CB 1.341 43.464 42.059 0.106 0.000 1.224 72 L HN 0.471 nan 8.230 nan 0.000 0.429 73 I N 3.725 124.355 120.570 0.099 0.000 2.377 73 I HA 0.294 4.458 4.170 -0.010 0.000 0.293 73 I C -0.043 176.089 176.117 0.025 0.000 0.987 73 I CA -0.604 60.730 61.300 0.056 0.000 1.185 73 I CB 1.389 39.431 38.000 0.069 0.000 1.341 73 I HN 0.612 nan 8.210 nan 0.000 0.455 74 N N 3.971 122.678 118.700 0.012 0.000 2.714 74 N HA -0.123 4.611 4.740 -0.010 0.000 0.253 74 N C -2.365 173.130 175.510 -0.025 0.000 1.024 74 N CA 0.259 53.308 53.050 -0.002 0.000 0.726 74 N CB -1.323 37.164 38.487 -0.000 0.000 0.908 74 N HN 0.415 nan 8.380 nan 0.000 0.542 75 P HA 0.095 nan 4.420 nan 0.000 0.268 75 P C -0.167 177.105 177.300 -0.046 0.000 1.205 75 P CA 0.467 63.534 63.100 -0.055 0.000 0.771 75 P CB 1.084 32.767 31.700 -0.029 0.000 0.858 76 E N 2.214 122.374 120.200 -0.066 0.000 2.256 76 E HA 0.335 4.679 4.350 -0.010 0.000 0.268 76 E C -1.378 175.194 176.600 -0.046 0.000 0.877 76 E CA -1.070 55.302 56.400 -0.047 0.000 0.757 76 E CB 1.428 31.099 29.700 -0.049 0.000 1.183 76 E HN 0.232 nan 8.360 nan 0.000 0.418 77 L N 6.201 127.408 121.223 -0.027 0.000 2.325 77 L HA 0.220 4.554 4.340 -0.010 0.000 0.284 77 L C -0.005 176.852 176.870 -0.020 0.000 1.089 77 L CA 0.332 55.160 54.840 -0.020 0.000 0.836 77 L CB 0.486 42.541 42.059 -0.006 0.000 1.184 77 L HN 0.828 nan 8.230 nan 0.000 0.444 78 L N 3.074 124.282 121.223 -0.024 0.000 2.202 78 L HA 0.311 4.645 4.340 -0.010 0.000 0.205 78 L C 0.706 177.569 176.870 -0.011 0.000 1.083 78 L CA 0.363 55.190 54.840 -0.020 0.000 0.790 78 L CB 0.050 42.093 42.059 -0.026 0.000 0.942 78 L HN 0.700 nan 8.230 nan 0.000 0.452 79 E N 0.200 120.394 120.200 -0.009 0.000 2.390 79 E HA 0.375 4.719 4.350 -0.010 0.000 0.280 79 E C -1.616 174.984 176.600 -0.001 0.000 0.992 79 E CA -0.734 55.664 56.400 -0.004 0.000 0.790 79 E CB 2.144 31.842 29.700 -0.003 0.000 1.248 79 E HN 0.083 nan 8.360 nan 0.000 0.447 80 K N 0.262 120.663 120.400 0.001 0.000 2.556 80 K HA 0.736 5.050 4.320 -0.010 0.000 0.274 80 K C -1.581 175.021 176.600 0.003 0.000 0.966 80 K CA -0.755 55.534 56.287 0.003 0.000 0.865 80 K CB 1.948 34.452 32.500 0.005 0.000 1.444 80 K HN 0.510 nan 8.250 nan 0.000 0.433 81 S N -0.337 115.364 115.700 0.003 0.000 2.567 81 S HA 0.793 5.257 4.470 -0.010 0.000 0.270 81 S C 0.098 174.699 174.600 0.001 0.000 1.152 81 S CA -0.277 57.924 58.200 0.002 0.000 0.835 81 S CB 0.976 64.177 63.200 0.002 0.000 1.115 81 S HN 1.793 nan 8.310 nan 0.000 0.459 82 G N 0.981 109.781 108.800 0.001 0.000 2.796 82 G HA2 0.183 4.137 3.960 -0.010 0.000 0.226 82 G HA3 0.183 4.137 3.960 -0.010 0.000 0.226 82 G C -1.264 173.634 174.900 -0.003 0.000 1.381 82 G CA 0.115 45.214 45.100 -0.001 0.000 0.867 82 G HN 1.185 nan 8.290 nan 0.000 0.552 83 E N -1.154 119.042 120.200 -0.007 0.000 2.340 83 E HA 0.824 5.168 4.350 -0.010 0.000 0.273 83 E C 0.089 176.679 176.600 -0.017 0.000 0.891 83 E CA -0.122 56.272 56.400 -0.011 0.000 0.757 83 E CB 2.345 32.041 29.700 -0.007 0.000 1.231 83 E HN 0.844 nan 8.360 nan 0.000 0.439 84 T N -0.145 114.393 114.554 -0.027 0.000 2.661 84 T HA 0.832 5.176 4.350 -0.010 0.000 0.305 84 T C -1.567 173.105 174.700 -0.048 0.000 1.441 84 T CA -0.228 61.852 62.100 -0.032 0.000 0.999 84 T CB 1.477 70.327 68.868 -0.029 0.000 1.650 84 T HN 0.850 nan 8.240 nan 0.000 0.489 85 G N 0.992 109.761 108.800 -0.051 0.000 2.498 85 G HA2 0.549 4.503 3.960 -0.010 0.000 0.301 85 G HA3 0.549 4.503 3.960 -0.010 0.000 0.301 85 G C -1.484 173.376 174.900 -0.067 0.000 1.577 85 G CA -0.201 44.858 45.100 -0.069 0.000 0.868 85 G HN 1.105 nan 8.290 nan 0.000 0.599 86 I N -2.354 118.164 120.570 -0.086 0.000 3.145 86 I HA 0.723 4.887 4.170 -0.010 0.000 0.313 86 I C -0.487 175.558 176.117 -0.119 0.000 1.122 86 I CA -1.376 59.872 61.300 -0.087 0.000 0.987 86 I CB 2.454 40.403 38.000 -0.084 0.000 1.236 86 I HN 0.395 nan 8.210 nan 0.000 0.453 87 E N 2.455 122.586 120.200 -0.116 0.000 2.070 87 E HA 0.192 4.536 4.350 -0.010 0.000 0.282 87 E C -0.877 175.590 176.600 -0.223 0.000 1.104 87 E CA -0.111 56.197 56.400 -0.152 0.000 0.876 87 E CB 0.661 30.298 29.700 -0.104 0.000 1.055 87 E HN 0.462 nan 8.360 nan 0.000 0.401 88 E N 1.284 121.266 120.200 -0.364 0.000 2.319 88 E HA 0.424 4.768 4.350 -0.010 0.000 0.268 88 E C 0.141 176.352 176.600 -0.648 0.000 1.050 88 E CA -0.504 55.619 56.400 -0.462 0.000 0.878 88 E CB 1.394 30.810 29.700 -0.474 0.000 1.066 88 E HN 0.499 nan 8.360 nan 0.000 0.406 89 G N -0.086 108.493 108.800 -0.368 0.000 2.788 89 G HA2 0.558 4.512 3.960 -0.010 0.000 0.293 89 G HA3 0.558 4.512 3.960 -0.010 0.000 0.293 89 G C -1.532 173.450 174.900 0.136 0.000 1.305 89 G CA -0.388 44.634 45.100 -0.130 0.000 1.005 89 G HN 0.609 nan 8.290 nan 0.000 0.496 90 C N 0.145 119.647 119.300 0.335 0.000 3.006 90 C HA 0.433 4.886 4.460 -0.010 0.000 0.359 90 C C 1.348 176.468 174.990 0.217 0.000 1.103 90 C CA -0.629 58.632 59.018 0.406 0.000 1.286 90 C CB 0.312 28.454 27.740 0.670 0.000 1.694 90 C HN 0.734 nan 8.230 nan 0.000 0.511 91 L N 2.933 124.251 121.223 0.159 0.000 2.362 91 L HA -0.009 4.325 4.340 -0.010 0.000 0.219 91 L C 2.145 179.043 176.870 0.048 0.000 1.134 91 L CA 1.300 56.187 54.840 0.077 0.000 0.807 91 L CB -0.138 41.960 42.059 0.064 0.000 0.927 91 L HN 0.791 nan 8.230 nan 0.000 0.447 92 S N -0.556 115.206 115.700 0.104 0.000 2.548 92 S HA 0.257 4.721 4.470 -0.010 0.000 0.215 92 S C 0.958 175.546 174.600 -0.019 0.000 0.976 92 S CA 0.253 58.510 58.200 0.094 0.000 0.908 92 S CB 0.236 63.528 63.200 0.152 0.000 0.781 92 S HN 0.249 nan 8.310 nan 0.000 0.519 93 I N 2.911 123.474 120.570 -0.012 0.000 2.925 93 I HA 0.221 4.385 4.170 -0.010 0.000 0.296 93 I C -2.698 173.401 176.117 -0.030 0.000 1.413 93 I CA -2.213 59.064 61.300 -0.039 0.000 0.932 93 I CB 1.094 39.075 38.000 -0.032 0.000 1.873 93 I HN -0.138 nan 8.210 nan 0.000 0.619 94 P HA -0.106 nan 4.420 nan 0.000 0.259 94 P C 0.215 177.497 177.300 -0.029 0.000 1.163 94 P CA 0.989 64.007 63.100 -0.137 0.000 0.760 94 P CB 0.431 31.971 31.700 -0.268 0.000 0.762 95 E N -1.013 119.191 120.200 0.007 0.000 3.370 95 E HA -0.228 4.116 4.350 -0.010 0.000 0.291 95 E C -0.105 176.526 176.600 0.052 0.000 0.916 95 E CA 0.860 57.276 56.400 0.026 0.000 0.981 95 E CB -0.785 28.924 29.700 0.016 0.000 1.498 95 E HN 0.590 nan 8.360 nan 0.000 0.452 96 Q N 0.306 120.165 119.800 0.097 0.000 2.309 96 Q HA 0.596 4.930 4.340 -0.010 0.000 0.264 96 Q C -0.105 176.021 176.000 0.211 0.000 1.008 96 Q CA -0.174 55.720 55.803 0.151 0.000 0.853 96 Q CB 1.824 30.667 28.738 0.176 0.000 1.314 96 Q HN 0.143 nan 8.270 nan 0.000 0.448 97 R N 0.290 120.868 120.500 0.131 0.000 2.725 97 R HA 0.925 5.259 4.340 -0.010 0.000 0.277 97 R C -1.243 175.051 176.300 -0.009 0.000 0.987 97 R CA -0.845 55.244 56.100 -0.018 0.000 0.901 97 R CB 2.298 32.559 30.300 -0.065 0.000 1.207 97 R HN 0.704 nan 8.270 nan 0.000 0.463 98 A N 1.733 124.450 122.820 -0.172 0.000 2.594 98 A HA 0.423 4.736 4.320 -0.010 0.000 0.296 98 A C -1.819 175.685 177.584 -0.133 0.000 1.061 98 A CA -0.736 51.274 52.037 -0.045 0.000 0.689 98 A CB 1.465 20.576 19.000 0.185 0.000 1.280 98 A HN 0.558 nan 8.150 nan 0.000 0.406 99 L N 2.384 123.573 121.223 -0.057 0.000 2.410 99 L HA 0.611 4.944 4.340 -0.010 0.000 0.273 99 L C -0.006 176.835 176.870 -0.047 0.000 1.144 99 L CA 0.341 55.141 54.840 -0.068 0.000 0.863 99 L CB 0.995 43.032 42.059 -0.037 0.000 1.140 99 L HN 1.380 nan 8.230 nan 0.000 0.463 100 V N 5.228 125.081 119.914 -0.102 0.000 2.841 100 V HA 0.777 4.891 4.120 -0.010 0.000 0.310 100 V C -2.668 173.310 176.094 -0.193 0.000 1.090 100 V CA -1.666 60.552 62.300 -0.137 0.000 0.930 100 V CB 2.058 33.755 31.823 -0.210 0.000 1.014 100 V HN 0.841 nan 8.190 nan 0.000 0.425 101 P HA 0.457 nan 4.420 nan 0.000 0.276 101 P C -1.125 176.051 177.300 -0.206 0.000 1.235 101 P CA -0.082 62.934 63.100 -0.140 0.000 0.772 101 P CB 0.759 32.433 31.700 -0.044 0.000 0.871 102 R N 1.388 121.814 120.500 -0.123 0.000 2.799 102 R HA 0.664 4.998 4.340 -0.010 0.000 0.270 102 R C -0.458 175.814 176.300 -0.046 0.000 1.010 102 R CA -1.109 54.932 56.100 -0.098 0.000 0.916 102 R CB 1.926 32.169 30.300 -0.094 0.000 1.228 102 R HN 0.532 nan 8.270 nan 0.000 0.469 103 A N 0.581 123.386 122.820 -0.025 0.000 2.407 103 A HA 0.116 4.429 4.320 -0.010 0.000 0.248 103 A C 1.117 178.693 177.584 -0.014 0.000 1.082 103 A CA -0.024 52.006 52.037 -0.011 0.000 0.785 103 A CB 0.359 19.359 19.000 -0.001 0.000 1.020 103 A HN 0.878 nan 8.150 nan 0.000 0.489 104 E N 0.920 121.113 120.200 -0.010 0.000 2.112 104 E HA -0.036 4.308 4.350 -0.010 0.000 0.190 104 E C -0.022 176.575 176.600 -0.005 0.000 0.979 104 E CA 0.904 57.298 56.400 -0.010 0.000 0.814 104 E CB 0.040 29.735 29.700 -0.008 0.000 0.762 104 E HN 0.638 nan 8.360 nan 0.000 0.460 105 K N 0.512 120.912 120.400 -0.001 0.000 2.371 105 K HA 0.395 4.708 4.320 -0.010 0.000 0.251 105 K C -1.142 175.460 176.600 0.004 0.000 0.934 105 K CA -0.779 55.510 56.287 0.003 0.000 0.798 105 K CB 2.821 35.323 32.500 0.003 0.000 1.204 105 K HN -0.018 nan 8.250 nan 0.000 0.427 106 V N -1.348 118.570 119.914 0.007 0.000 3.049 106 V HA 0.620 4.734 4.120 -0.010 0.000 0.309 106 V C -1.286 174.811 176.094 0.005 0.000 1.148 106 V CA -0.973 61.331 62.300 0.006 0.000 0.990 106 V CB 1.974 33.802 31.823 0.008 0.000 1.039 106 V HN 0.777 nan 8.190 nan 0.000 0.430 107 K N 3.766 124.165 120.400 -0.001 0.000 2.463 107 K HA 0.789 5.103 4.320 -0.010 0.000 0.255 107 K C -1.102 175.484 176.600 -0.024 0.000 0.942 107 K CA -0.725 55.558 56.287 -0.007 0.000 0.814 107 K CB 1.826 34.323 32.500 -0.006 0.000 1.122 107 K HN 1.002 nan 8.250 nan 0.000 0.425 108 I N -0.283 120.262 120.570 -0.042 0.000 2.892 108 I HA 0.636 4.800 4.170 -0.010 0.000 0.306 108 I C -1.221 174.802 176.117 -0.158 0.000 1.078 108 I CA -1.217 60.034 61.300 -0.081 0.000 1.032 108 I CB 2.247 40.202 38.000 -0.076 0.000 1.229 108 I HN 0.553 nan 8.210 nan 0.000 0.435 109 R N 2.925 123.311 120.500 -0.190 0.000 2.670 109 R HA 0.912 5.245 4.340 -0.010 0.000 0.289 109 R C -1.327 174.764 176.300 -0.348 0.000 0.965 109 R CA -0.417 55.513 56.100 -0.283 0.000 0.899 109 R CB 2.145 32.347 30.300 -0.163 0.000 1.173 109 R HN 1.068 nan 8.270 nan 0.000 0.456 110 A N 3.538 126.012 122.820 -0.577 0.000 2.493 110 A HA 0.516 4.829 4.320 -0.010 0.000 0.300 110 A C -1.886 175.528 177.584 -0.283 0.000 1.152 110 A CA -0.795 50.998 52.037 -0.407 0.000 0.643 110 A CB 1.098 19.877 19.000 -0.367 0.000 1.316 110 A HN 0.547 nan 8.150 nan 0.000 0.469 111 L N 1.415 122.657 121.223 0.032 0.000 2.325 111 L HA 0.478 4.812 4.340 -0.010 0.000 0.278 111 L C -0.305 176.814 176.870 0.413 0.000 1.023 111 L CA -0.977 53.995 54.840 0.220 0.000 0.811 111 L CB 1.666 43.795 42.059 0.115 0.000 1.249 111 L HN 0.966 nan 8.230 nan 0.000 0.431 112 D N 0.923 121.563 120.400 0.400 0.000 2.440 112 D HA 0.076 4.710 4.640 -0.010 0.000 0.269 112 D C 0.986 177.358 176.300 0.120 0.000 1.249 112 D CA -0.597 53.519 54.000 0.193 0.000 1.055 112 D CB 0.584 41.336 40.800 -0.079 0.000 1.104 112 D HN 0.394 nan 8.370 nan 0.000 0.561 113 R N -0.869 119.676 120.500 0.075 0.000 2.200 113 R HA -0.128 4.206 4.340 -0.010 0.000 0.234 113 R C 0.269 176.604 176.300 0.057 0.000 1.127 113 R CA 1.328 57.474 56.100 0.077 0.000 0.989 113 R CB -0.096 30.252 30.300 0.080 0.000 0.869 113 R HN 0.437 nan 8.270 nan 0.000 0.459 114 D N -1.487 118.940 120.400 0.046 0.000 2.349 114 D HA 0.105 4.739 4.640 -0.010 0.000 0.214 114 D C 0.834 177.163 176.300 0.049 0.000 1.063 114 D CA 0.900 54.923 54.000 0.038 0.000 0.847 114 D CB 0.960 41.774 40.800 0.023 0.000 0.933 114 D HN 0.476 nan 8.370 nan 0.000 0.513 115 G N 2.052 110.893 108.800 0.069 0.000 2.157 115 G HA2 -0.290 3.663 3.960 -0.010 0.000 0.248 115 G HA3 -0.290 3.663 3.960 -0.010 0.000 0.248 115 G C 0.383 175.333 174.900 0.084 0.000 0.979 115 G CA 0.083 45.227 45.100 0.072 0.000 0.650 115 G HN 0.342 nan 8.290 nan 0.000 0.529 116 K N 1.707 122.167 120.400 0.100 0.000 2.258 116 K HA 0.470 4.784 4.320 -0.010 0.000 0.284 116 K C -2.027 174.692 176.600 0.198 0.000 1.051 116 K CA -1.997 54.357 56.287 0.111 0.000 0.923 116 K CB 1.478 34.026 32.500 0.081 0.000 1.046 116 K HN 0.102 nan 8.250 nan 0.000 0.474 117 P HA 0.097 nan 4.420 nan 0.000 0.271 117 P C -1.073 176.385 177.300 0.263 0.000 1.218 117 P CA -0.059 63.135 63.100 0.155 0.000 0.780 117 P CB 0.262 31.998 31.700 0.059 0.000 0.901 118 F N -1.738 118.222 119.950 0.017 0.000 2.693 118 F HA 0.612 5.133 4.527 -0.010 0.000 0.309 118 F C -1.222 174.588 175.800 0.017 0.000 1.129 118 F CA -1.270 56.740 58.000 0.017 0.000 0.948 118 F CB 1.279 40.291 39.000 0.020 0.000 1.315 118 F HN 0.180 nan 8.300 nan 0.000 0.447 119 E N 1.558 121.789 120.200 0.053 0.000 2.207 119 E HA 0.681 5.025 4.350 -0.010 0.000 0.270 119 E C -1.942 174.711 176.600 0.089 0.000 0.927 119 E CA -1.192 55.178 56.400 -0.050 0.000 0.799 119 E CB 2.854 32.550 29.700 -0.008 0.000 1.172 119 E HN 0.660 nan 8.360 nan 0.000 0.404 120 L N 1.782 123.020 121.223 0.025 0.000 2.470 120 L HA 0.350 4.684 4.340 -0.010 0.000 0.268 120 L C -1.386 175.513 176.870 0.049 0.000 0.964 120 L CA -0.222 54.680 54.840 0.103 0.000 0.839 120 L CB 1.902 44.075 42.059 0.190 0.000 1.276 120 L HN 0.467 nan 8.230 nan 0.000 0.403 121 E N 3.855 124.086 120.200 0.053 0.000 2.151 121 E HA 0.785 5.129 4.350 -0.010 0.000 0.275 121 E C -1.038 175.584 176.600 0.037 0.000 0.936 121 E CA -0.743 55.677 56.400 0.033 0.000 0.777 121 E CB 1.891 31.607 29.700 0.027 0.000 1.108 121 E HN 0.756 nan 8.360 nan 0.000 0.401 122 A N 3.245 126.082 122.820 0.029 0.000 2.515 122 A HA 0.681 4.995 4.320 -0.010 0.000 0.296 122 A C -1.276 176.318 177.584 0.018 0.000 1.094 122 A CA -0.750 51.304 52.037 0.028 0.000 0.718 122 A CB 1.519 20.540 19.000 0.036 0.000 1.307 122 A HN 0.719 nan 8.150 nan 0.000 0.408 123 D N -1.207 119.202 120.400 0.015 0.000 2.895 123 D HA 0.679 5.313 4.640 -0.010 0.000 0.320 123 D C 0.658 176.960 176.300 0.004 0.000 1.249 123 D CA 0.158 54.162 54.000 0.007 0.000 0.997 123 D CB 0.015 40.818 40.800 0.006 0.000 1.430 123 D HN 1.819 nan 8.370 nan 0.000 0.558 124 G N -0.532 108.266 108.800 -0.002 0.000 2.581 124 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.291 124 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.291 124 G C 0.724 175.618 174.900 -0.010 0.000 1.277 124 G CA 0.606 45.702 45.100 -0.007 0.000 0.959 124 G HN 1.003 nan 8.290 nan 0.000 0.554 125 L N -0.452 120.764 121.223 -0.012 0.000 2.083 125 L HA 0.092 4.425 4.340 -0.010 0.000 0.209 125 L C 2.712 179.576 176.870 -0.011 0.000 1.083 125 L CA 2.865 57.694 54.840 -0.019 0.000 0.752 125 L CB -0.730 41.317 42.059 -0.020 0.000 0.899 125 L HN 0.728 nan 8.230 nan 0.000 0.433 126 L N -0.172 121.053 121.223 0.003 0.000 2.042 126 L HA -0.125 4.208 4.340 -0.010 0.000 0.210 126 L C 2.513 179.394 176.870 0.018 0.000 1.076 126 L CA 2.106 56.956 54.840 0.016 0.000 0.749 126 L CB -1.155 40.921 42.059 0.028 0.000 0.893 126 L HN 0.287 nan 8.230 nan 0.000 0.432 127 A N -0.327 122.500 122.820 0.012 0.000 1.902 127 A HA -0.198 4.116 4.320 -0.010 0.000 0.217 127 A C 2.282 179.871 177.584 0.009 0.000 1.181 127 A CA 2.145 54.189 52.037 0.012 0.000 0.623 127 A CB -0.856 18.148 19.000 0.006 0.000 0.818 127 A HN 0.520 nan 8.150 nan 0.000 0.443 128 I N -0.627 119.941 120.570 -0.003 0.000 2.179 128 I HA -0.327 3.837 4.170 -0.010 0.000 0.242 128 I C 2.565 178.691 176.117 0.016 0.000 1.088 128 I CA 1.232 62.527 61.300 -0.010 0.000 1.357 128 I CB -0.574 37.405 38.000 -0.036 0.000 1.051 128 I HN 0.388 nan 8.210 nan 0.000 0.409 129 C N 0.916 120.216 119.300 0.001 0.000 2.413 129 C HA -0.177 4.276 4.460 -0.010 0.000 0.276 129 C C 2.743 177.775 174.990 0.069 0.000 1.236 129 C CA 0.666 59.687 59.018 0.005 0.000 1.735 129 C CB -0.903 26.827 27.740 -0.015 0.000 2.031 129 C HN 0.433 nan 8.230 nan 0.000 0.474 130 I N 0.524 121.128 120.570 0.057 0.000 2.208 130 I HA -0.305 3.859 4.170 -0.010 0.000 0.245 130 I C 2.699 178.863 176.117 0.079 0.000 1.097 130 I CA 1.696 63.036 61.300 0.066 0.000 1.363 130 I CB -0.615 37.413 38.000 0.048 0.000 1.051 130 I HN 0.517 nan 8.210 nan 0.000 0.413 131 Q N -0.563 119.279 119.800 0.069 0.000 2.079 131 Q HA -0.265 4.069 4.340 -0.010 0.000 0.200 131 Q C 2.114 178.171 176.000 0.096 0.000 0.974 131 Q CA 1.778 57.619 55.803 0.063 0.000 0.840 131 Q CB -0.338 28.419 28.738 0.032 0.000 0.898 131 Q HN 0.609 nan 8.270 nan 0.000 0.430 132 H N 0.701 119.776 119.070 0.009 0.000 2.321 132 H HA -0.120 4.431 4.556 -0.009 0.000 0.300 132 H C 1.798 177.159 175.328 0.055 0.000 1.087 132 H CA 1.566 57.623 56.048 0.014 0.000 1.319 132 H CB 0.392 30.169 29.762 0.025 0.000 1.379 132 H HN 0.111 nan 8.280 nan 0.000 0.501 133 E N 0.389 120.788 120.200 0.332 0.000 2.106 133 E HA -0.157 4.187 4.350 -0.010 0.000 0.192 133 E C 2.341 179.049 176.600 0.180 0.000 0.984 133 E CA 1.061 57.645 56.400 0.308 0.000 0.806 133 E CB -0.263 29.550 29.700 0.189 0.000 0.750 133 E HN 0.647 nan 8.360 nan 0.000 0.458 134 M N 0.698 120.364 119.600 0.110 0.000 2.229 134 M HA -0.140 4.333 4.480 -0.010 0.000 0.264 134 M C 1.506 177.839 176.300 0.054 0.000 1.063 134 M CA 1.047 56.389 55.300 0.071 0.000 1.114 134 M CB -0.121 32.509 32.600 0.049 0.000 1.387 134 M HN -0.095 nan 8.290 nan 0.000 0.420 135 D N -0.379 120.033 120.400 0.020 0.000 2.117 135 D HA -0.167 4.467 4.640 -0.010 0.000 0.197 135 D C 1.947 178.222 176.300 -0.042 0.000 0.987 135 D CA 1.185 55.166 54.000 -0.033 0.000 0.829 135 D CB -0.355 40.390 40.800 -0.092 0.000 0.961 135 D HN 0.345 nan 8.370 nan 0.000 0.460 136 H N 0.233 119.296 119.070 -0.012 0.000 2.353 136 H HA -0.071 4.478 4.556 -0.011 0.000 0.298 136 H C 2.288 177.628 175.328 0.020 0.000 1.103 136 H CA 0.778 56.825 56.048 -0.002 0.000 1.293 136 H CB -0.396 29.378 29.762 0.020 0.000 1.372 136 H HN 0.211 nan 8.280 nan 0.000 0.501 137 L N 0.903 122.217 121.223 0.152 0.000 2.265 137 L HA -0.103 4.231 4.340 -0.010 0.000 0.215 137 L C 1.842 178.755 176.870 0.072 0.000 1.117 137 L CA 0.830 55.730 54.840 0.099 0.000 0.782 137 L CB -0.161 41.940 42.059 0.070 0.000 0.914 137 L HN 0.142 nan 8.230 nan 0.000 0.441 138 V N -3.945 115.999 119.914 0.050 0.000 3.121 138 V HA 0.528 4.641 4.120 -0.010 0.000 0.344 138 V C 1.135 177.235 176.094 0.010 0.000 1.390 138 V CA 0.105 62.419 62.300 0.023 0.000 1.177 138 V CB -0.285 31.542 31.823 0.008 0.000 1.163 138 V HN 0.406 nan 8.190 nan 0.000 0.484 139 G N 0.716 109.536 108.800 0.033 0.000 2.160 139 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.251 139 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.251 139 G C 0.046 174.932 174.900 -0.024 0.000 1.008 139 G CA 0.616 45.727 45.100 0.019 0.000 0.724 139 G HN 0.651 nan 8.290 nan 0.000 0.514 140 K N -0.412 119.956 120.400 -0.053 0.000 2.182 140 K HA 0.747 5.061 4.320 -0.010 0.000 0.262 140 K C 0.256 176.737 176.600 -0.199 0.000 0.957 140 K CA -0.645 55.575 56.287 -0.112 0.000 0.842 140 K CB 1.538 33.981 32.500 -0.096 0.000 1.099 140 K HN 0.182 nan 8.250 nan 0.000 0.438 141 L N 3.015 124.125 121.223 -0.190 0.000 2.333 141 L HA 0.377 4.711 4.340 -0.010 0.000 0.269 141 L C 1.104 177.904 176.870 -0.117 0.000 1.010 141 L CA -0.841 53.842 54.840 -0.262 0.000 0.818 141 L CB 0.911 42.830 42.059 -0.234 0.000 1.306 141 L HN 0.694 nan 8.230 nan 0.000 0.430 142 F N 0.971 120.865 119.950 -0.093 0.000 2.269 142 F HA -0.200 4.322 4.527 -0.008 0.000 0.301 142 F C 2.114 178.023 175.800 0.181 0.000 1.082 142 F CA 1.289 59.342 58.000 0.088 0.000 1.360 142 F CB -0.646 38.370 39.000 0.027 0.000 1.041 142 F HN 0.540 nan 8.300 nan 0.000 0.512 143 M N -0.134 119.167 119.600 -0.498 0.000 2.358 143 M HA -0.096 4.377 4.480 -0.010 0.000 0.264 143 M C 0.838 177.107 176.300 -0.052 0.000 1.064 143 M CA 1.882 57.015 55.300 -0.278 0.000 1.093 143 M CB -0.961 31.378 32.600 -0.436 0.000 1.401 143 M HN -0.027 nan 8.290 nan 0.000 0.440 144 D N 0.622 120.977 120.400 -0.075 0.000 2.309 144 D HA -0.117 4.517 4.640 -0.010 0.000 0.212 144 D C 1.220 177.407 176.300 -0.189 0.000 0.968 144 D CA 1.314 55.217 54.000 -0.162 0.000 0.882 144 D CB -0.426 40.207 40.800 -0.279 0.000 0.918 144 D HN 0.600 nan 8.370 nan 0.000 0.503 145 Y N 0.085 120.388 120.300 0.005 0.000 2.490 145 Y HA 0.192 4.738 4.550 -0.007 0.000 0.281 145 Y C 1.167 177.086 175.900 0.032 0.000 1.174 145 Y CA -0.027 58.088 58.100 0.025 0.000 1.295 145 Y CB 0.074 38.565 38.460 0.051 0.000 1.062 145 Y HN -0.140 nan 8.280 nan 0.000 0.522 146 L N -0.821 120.493 121.223 0.152 0.000 2.416 146 L HA 0.386 4.720 4.340 -0.010 0.000 0.263 146 L C 0.758 177.656 176.870 0.047 0.000 1.065 146 L CA -1.262 53.641 54.840 0.105 0.000 0.798 146 L CB 0.775 42.901 42.059 0.112 0.000 1.267 146 L HN -0.058 nan 8.230 nan 0.000 0.467 147 S N -0.527 115.197 115.700 0.040 0.000 2.579 147 S HA 0.137 4.601 4.470 -0.010 0.000 0.275 147 S C -1.972 172.633 174.600 0.007 0.000 1.345 147 S CA -0.863 57.348 58.200 0.020 0.000 1.031 147 S CB 0.859 64.072 63.200 0.021 0.000 0.892 147 S HN 0.390 nan 8.310 nan 0.000 0.529 148 P HA -0.096 nan 4.420 nan 0.000 0.216 148 P C 1.527 178.823 177.300 -0.006 0.000 1.153 148 P CA 0.573 63.667 63.100 -0.010 0.000 0.858 148 P CB -0.004 31.689 31.700 -0.012 0.000 0.789 149 L N -0.470 120.754 121.223 0.001 0.000 2.046 149 L HA -0.142 4.191 4.340 -0.010 0.000 0.208 149 L C 2.097 178.972 176.870 0.008 0.000 1.077 149 L CA 1.927 56.770 54.840 0.004 0.000 0.747 149 L CB -0.970 41.093 42.059 0.007 0.000 0.896 149 L HN -0.158 nan 8.230 nan 0.000 0.432 150 K N -0.747 119.661 120.400 0.015 0.000 2.097 150 K HA -0.156 4.158 4.320 -0.010 0.000 0.205 150 K C 2.027 178.636 176.600 0.014 0.000 1.050 150 K CA 1.253 57.554 56.287 0.024 0.000 0.938 150 K CB -0.178 32.347 32.500 0.042 0.000 0.718 150 K HN 0.524 nan 8.250 nan 0.000 0.442 151 Q N 0.601 120.400 119.800 -0.001 0.000 2.084 151 Q HA -0.194 4.140 4.340 -0.010 0.000 0.202 151 Q C 2.308 178.294 176.000 -0.025 0.000 0.978 151 Q CA 1.389 57.176 55.803 -0.025 0.000 0.844 151 Q CB -0.084 28.632 28.738 -0.037 0.000 0.898 151 Q HN 0.365 nan 8.270 nan 0.000 0.426 152 Q N 0.997 120.788 119.800 -0.015 0.000 2.061 152 Q HA -0.230 4.104 4.340 -0.010 0.000 0.204 152 Q C 2.168 178.165 176.000 -0.006 0.000 0.984 152 Q CA 1.394 57.190 55.803 -0.012 0.000 0.846 152 Q CB -0.037 28.696 28.738 -0.007 0.000 0.902 152 Q HN 0.191 nan 8.270 nan 0.000 0.421 153 R N 0.089 120.590 120.500 0.001 0.000 2.091 153 R HA -0.141 4.193 4.340 -0.010 0.000 0.238 153 R C 2.237 178.541 176.300 0.007 0.000 1.136 153 R CA 1.603 57.707 56.100 0.007 0.000 0.959 153 R CB -0.281 30.027 30.300 0.014 0.000 0.856 153 R HN 0.380 nan 8.270 nan 0.000 0.437 154 I N 0.432 121.004 120.570 0.003 0.000 2.179 154 I HA -0.286 3.878 4.170 -0.010 0.000 0.242 154 I C 2.842 178.950 176.117 -0.015 0.000 1.088 154 I CA 1.051 62.350 61.300 -0.001 0.000 1.357 154 I CB -0.382 37.605 38.000 -0.022 0.000 1.051 154 I HN 0.227 nan 8.210 nan 0.000 0.409 155 R N 1.132 121.618 120.500 -0.024 0.000 2.081 155 R HA -0.194 4.140 4.340 -0.010 0.000 0.235 155 R C 2.145 178.442 176.300 -0.005 0.000 1.131 155 R CA 1.751 57.839 56.100 -0.020 0.000 0.960 155 R CB -0.280 30.007 30.300 -0.023 0.000 0.856 155 R HN 0.514 nan 8.270 nan 0.000 0.436 156 Q N 0.041 119.841 119.800 -0.001 0.000 2.084 156 Q HA -0.138 4.196 4.340 -0.010 0.000 0.202 156 Q C 2.147 178.153 176.000 0.009 0.000 0.978 156 Q CA 1.490 57.296 55.803 0.005 0.000 0.844 156 Q CB -0.063 28.678 28.738 0.005 0.000 0.898 156 Q HN 0.322 nan 8.270 nan 0.000 0.426 157 K N 0.210 120.616 120.400 0.009 0.000 2.097 157 K HA -0.098 4.216 4.320 -0.010 0.000 0.206 157 K C 2.115 178.723 176.600 0.012 0.000 1.049 157 K CA 1.188 57.483 56.287 0.013 0.000 0.933 157 K CB -0.038 32.472 32.500 0.017 0.000 0.717 157 K HN 0.020 nan 8.250 nan 0.000 0.442 158 V N 1.867 121.785 119.914 0.006 0.000 2.358 158 V HA -0.212 3.902 4.120 -0.010 0.000 0.246 158 V C 1.943 178.053 176.094 0.027 0.000 1.047 158 V CA 1.709 64.011 62.300 0.003 0.000 1.035 158 V CB -0.387 31.428 31.823 -0.014 0.000 0.658 158 V HN 0.326 nan 8.190 nan 0.000 0.452 159 E N -0.004 120.211 120.200 0.026 0.000 2.153 159 E HA -0.225 4.119 4.350 -0.010 0.000 0.194 159 E C 2.262 178.881 176.600 0.031 0.000 0.988 159 E CA 1.091 57.511 56.400 0.032 0.000 0.811 159 E CB -0.121 29.592 29.700 0.022 0.000 0.746 159 E HN 0.596 nan 8.360 nan 0.000 0.466 160 K N 0.557 120.971 120.400 0.024 0.000 2.057 160 K HA -0.074 4.239 4.320 -0.010 0.000 0.206 160 K C 2.228 178.845 176.600 0.028 0.000 1.050 160 K CA 0.761 57.061 56.287 0.022 0.000 0.935 160 K CB -0.073 32.438 32.500 0.018 0.000 0.715 160 K HN 0.096 nan 8.250 nan 0.000 0.439 161 L N 1.233 122.474 121.223 0.030 0.000 2.046 161 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 161 L C 1.711 178.613 176.870 0.053 0.000 1.077 161 L CA 1.133 55.994 54.840 0.036 0.000 0.747 161 L CB -0.351 41.726 42.059 0.029 0.000 0.896 161 L HN 0.181 nan 8.230 nan 0.000 0.432 162 D N -0.460 119.981 120.400 0.069 0.000 2.269 162 D HA -0.088 4.546 4.640 -0.010 0.000 0.208 162 D C 2.293 178.623 176.300 0.050 0.000 0.963 162 D CA 0.687 54.737 54.000 0.083 0.000 0.864 162 D CB 0.037 40.908 40.800 0.117 0.000 0.936 162 D HN 0.273 nan 8.370 nan 0.000 0.505 163 R N -0.180 120.343 120.500 0.038 0.000 2.119 163 R HA 0.103 4.437 4.340 -0.010 0.000 0.222 163 R C 1.141 177.456 176.300 0.024 0.000 1.088 163 R CA 0.274 56.390 56.100 0.026 0.000 0.984 163 R CB 0.141 30.454 30.300 0.021 0.000 0.884 163 R HN 0.162 nan 8.270 nan 0.000 0.447 164 L N 0.000 121.239 121.223 0.027 0.000 2.949 164 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 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