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 2b3j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNDIYFMTL AIEEAKKAAQ LGEVPIGAII TKDDEVIARA HNLRETLQQP DATA SEQUENCE TAHAEHIAIE RAAKVLGSWR LEGCTLYVTL EPCVMCAGTI VMSRIPRVVY DATA SEQUENCE GADDPKGGCS GSLMNLLQQS NFNHRAIVDK GVLKEACSTL LTTFFKNLRA DATA SEQUENCE NK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 T N 0.156 114.724 114.554 0.024 0.000 2.812 2 T HA -0.004 4.346 4.350 0.000 0.000 0.264 2 T C 1.373 176.063 174.700 -0.017 0.000 1.042 2 T CA 1.906 64.009 62.100 0.005 0.000 1.140 2 T CB -0.356 68.506 68.868 -0.009 0.000 0.870 2 T HN 0.483 nan 8.240 nan 0.000 0.445 3 N N 1.207 119.885 118.700 -0.035 0.000 2.104 3 N HA -0.141 4.599 4.740 0.000 0.000 0.190 3 N C 1.459 176.940 175.510 -0.049 0.000 1.024 3 N CA 1.217 54.190 53.050 -0.129 0.000 0.853 3 N CB -0.157 38.336 38.487 0.010 0.000 1.008 3 N HN 0.283 nan 8.380 nan 0.000 0.424 4 D N 1.027 121.518 120.400 0.151 0.000 2.117 4 D HA -0.096 4.544 4.640 0.000 0.000 0.197 4 D C 1.927 178.299 176.300 0.121 0.000 0.987 4 D CA 0.796 54.976 54.000 0.299 0.000 0.829 4 D CB -0.228 40.763 40.800 0.317 0.000 0.961 4 D HN 0.321 nan 8.370 nan 0.000 0.460 5 I N -0.129 120.476 120.570 0.057 0.000 2.315 5 I HA -0.274 3.897 4.170 0.000 0.000 0.248 5 I C 2.252 178.340 176.117 -0.047 0.000 1.117 5 I CA 0.711 62.021 61.300 0.017 0.000 1.404 5 I CB -0.207 37.799 38.000 0.010 0.000 1.071 5 I HN -0.005 nan 8.210 nan 0.000 0.419 6 Y N 1.472 121.616 120.300 -0.262 0.000 2.114 6 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 6 Y C 2.237 177.900 175.900 -0.395 0.000 1.143 6 Y CA 1.765 59.636 58.100 -0.382 0.000 1.135 6 Y CB -0.447 37.650 38.460 -0.605 0.000 0.980 6 Y HN -0.021 nan 8.280 nan 0.000 0.499 7 F N -1.023 118.901 119.950 -0.044 0.000 2.186 7 F HA -0.182 4.345 4.527 0.000 0.000 0.299 7 F C 2.376 177.979 175.800 -0.328 0.000 1.090 7 F CA 1.408 59.197 58.000 -0.350 0.000 1.307 7 F CB -1.079 37.268 39.000 -1.088 0.000 1.019 7 F HN 0.165 nan 8.300 nan 0.000 0.489 8 M N 0.034 119.593 119.600 -0.068 0.000 2.229 8 M HA -0.135 4.345 4.480 0.000 0.000 0.264 8 M C 2.001 178.313 176.300 0.021 0.000 1.063 8 M CA 1.723 57.063 55.300 0.067 0.000 1.114 8 M CB -1.101 31.579 32.600 0.133 0.000 1.387 8 M HN 0.017 nan 8.290 nan 0.000 0.420 9 T N 0.682 115.206 114.554 -0.051 0.000 2.746 9 T HA -0.101 4.249 4.350 0.000 0.000 0.267 9 T C 1.745 176.400 174.700 -0.075 0.000 1.039 9 T CA 1.669 63.716 62.100 -0.089 0.000 1.142 9 T CB -0.365 68.389 68.868 -0.190 0.000 0.866 9 T HN 0.408 nan 8.240 nan 0.000 0.444 10 L N 0.666 121.847 121.223 -0.070 0.000 2.131 10 L HA -0.048 4.292 4.340 0.000 0.000 0.210 10 L C 2.975 179.864 176.870 0.032 0.000 1.092 10 L CA 1.052 55.883 54.840 -0.016 0.000 0.759 10 L CB -0.635 41.457 42.059 0.055 0.000 0.903 10 L HN 0.235 nan 8.230 nan 0.000 0.435 11 A N 0.237 123.091 122.820 0.057 0.000 1.929 11 A HA -0.098 4.222 4.320 0.000 0.000 0.216 11 A C 2.214 179.831 177.584 0.055 0.000 1.176 11 A CA 1.114 53.202 52.037 0.086 0.000 0.628 11 A CB -0.473 18.609 19.000 0.138 0.000 0.816 11 A HN 0.329 nan 8.150 nan 0.000 0.444 12 I N -0.393 120.196 120.570 0.031 0.000 2.315 12 I HA -0.186 3.985 4.170 0.000 0.000 0.248 12 I C 2.343 178.451 176.117 -0.016 0.000 1.117 12 I CA 1.029 62.334 61.300 0.009 0.000 1.404 12 I CB -0.289 37.712 38.000 0.001 0.000 1.071 12 I HN 0.269 nan 8.210 nan 0.000 0.419 13 E N 0.730 120.917 120.200 -0.022 0.000 2.110 13 E HA -0.204 4.146 4.350 0.000 0.000 0.193 13 E C 2.055 178.627 176.600 -0.045 0.000 0.988 13 E CA 1.003 57.380 56.400 -0.038 0.000 0.804 13 E CB -0.158 29.519 29.700 -0.039 0.000 0.745 13 E HN 0.451 nan 8.360 nan 0.000 0.458 14 E N 0.555 120.752 120.200 -0.006 0.000 2.072 14 E HA -0.102 4.248 4.350 0.000 0.000 0.191 14 E C 2.030 178.594 176.600 -0.060 0.000 0.985 14 E CA 0.954 57.361 56.400 0.013 0.000 0.801 14 E CB -0.279 29.500 29.700 0.132 0.000 0.750 14 E HN 0.202 nan 8.360 nan 0.000 0.452 15 A N 1.684 124.488 122.820 -0.026 0.000 1.940 15 A HA -0.231 4.089 4.320 0.000 0.000 0.219 15 A C 2.084 179.589 177.584 -0.131 0.000 1.176 15 A CA 1.761 53.761 52.037 -0.062 0.000 0.631 15 A CB -0.406 18.567 19.000 -0.045 0.000 0.814 15 A HN 0.134 nan 8.150 nan 0.000 0.446 16 K N -0.291 120.039 120.400 -0.116 0.000 2.147 16 K HA -0.128 4.192 4.320 0.000 0.000 0.205 16 K C 1.989 178.488 176.600 -0.169 0.000 1.049 16 K CA 1.527 57.743 56.287 -0.119 0.000 0.936 16 K CB -0.134 32.316 32.500 -0.083 0.000 0.722 16 K HN 0.474 nan 8.250 nan 0.000 0.446 17 K N 0.318 120.561 120.400 -0.261 0.000 2.097 17 K HA -0.080 4.240 4.320 0.000 0.000 0.205 17 K C 2.185 178.544 176.600 -0.402 0.000 1.050 17 K CA 1.115 57.175 56.287 -0.378 0.000 0.938 17 K CB -0.079 32.051 32.500 -0.618 0.000 0.718 17 K HN 0.100 nan 8.250 nan 0.000 0.442 18 A N 1.729 124.308 122.820 -0.402 0.000 1.902 18 A HA -0.110 4.210 4.320 0.000 0.000 0.217 18 A C 2.414 179.905 177.584 -0.155 0.000 1.181 18 A CA 1.780 53.713 52.037 -0.173 0.000 0.623 18 A CB -0.710 18.247 19.000 -0.071 0.000 0.818 18 A HN 0.314 nan 8.150 nan 0.000 0.443 19 A N -1.218 121.488 122.820 -0.190 0.000 1.883 19 A HA -0.074 4.246 4.320 0.000 0.000 0.217 19 A C 2.414 179.972 177.584 -0.043 0.000 1.186 19 A CA 2.822 54.773 52.037 -0.143 0.000 0.624 19 A CB -1.272 17.658 19.000 -0.117 0.000 0.822 19 A HN 0.939 nan 8.150 nan 0.000 0.444 20 Q N -0.518 119.243 119.800 -0.065 0.000 2.368 20 Q HA 0.092 4.432 4.340 0.000 0.000 0.210 20 Q C 1.831 177.819 176.000 -0.019 0.000 0.982 20 Q CA 1.719 57.499 55.803 -0.038 0.000 0.884 20 Q CB -0.980 27.723 28.738 -0.059 0.000 0.933 20 Q HN 0.751 nan 8.270 nan 0.000 0.460 21 L N -2.079 119.130 121.223 -0.022 0.000 2.616 21 L HA 0.389 4.729 4.340 0.000 0.000 0.229 21 L C 1.685 178.572 176.870 0.028 0.000 1.110 21 L CA 0.452 55.295 54.840 0.006 0.000 0.884 21 L CB 0.556 42.626 42.059 0.018 0.000 1.115 21 L HN 0.555 nan 8.230 nan 0.000 0.481 22 G N 0.002 108.827 108.800 0.042 0.000 2.141 22 G HA2 -0.184 3.776 3.960 0.000 0.000 0.231 22 G HA3 -0.184 3.776 3.960 0.000 0.000 0.231 22 G C 0.055 175.019 174.900 0.107 0.000 0.984 22 G CA -0.359 44.804 45.100 0.106 0.000 0.660 22 G HN 0.291 nan 8.290 nan 0.000 0.525 23 E N 0.071 120.261 120.200 -0.017 0.000 2.283 23 E HA 0.462 4.812 4.350 0.000 0.000 0.271 23 E C 0.769 177.126 176.600 -0.405 0.000 1.031 23 E CA -0.754 55.593 56.400 -0.089 0.000 0.868 23 E CB 2.068 31.738 29.700 -0.049 0.000 1.094 23 E HN 0.129 nan 8.360 nan 0.000 0.401 24 V N 3.640 123.311 119.914 -0.404 0.000 2.557 24 V HA -0.025 4.095 4.120 0.000 0.000 0.301 24 V C -2.063 173.672 176.094 -0.599 0.000 1.026 24 V CA -0.754 61.099 62.300 -0.744 0.000 1.137 24 V CB -0.259 31.432 31.823 -0.220 0.000 0.917 24 V HN 0.480 nan 8.190 nan 0.000 0.484 25 P HA 0.310 nan 4.420 nan 0.000 0.266 25 P C -0.589 176.589 177.300 -0.203 0.000 1.419 25 P CA 0.489 63.349 63.100 -0.400 0.000 1.112 25 P CB -0.138 31.330 31.700 -0.386 0.000 1.438 26 I N 2.346 122.840 120.570 -0.126 0.000 2.569 26 I HA 0.597 4.767 4.170 0.000 0.000 0.290 26 I C 0.510 176.636 176.117 0.016 0.000 1.088 26 I CA -0.549 60.719 61.300 -0.053 0.000 1.047 26 I CB 2.718 40.672 38.000 -0.076 0.000 1.237 26 I HN 0.223 nan 8.210 nan 0.000 0.421 27 G N 3.675 112.501 108.800 0.044 0.000 2.569 27 G HA2 0.911 4.871 3.960 0.000 0.000 0.300 27 G HA3 0.911 4.871 3.960 0.000 0.000 0.300 27 G C -1.725 173.236 174.900 0.101 0.000 1.269 27 G CA -0.695 44.461 45.100 0.092 0.000 0.959 27 G HN 0.802 nan 8.290 nan 0.000 0.478 28 A N 0.056 122.944 122.820 0.114 0.000 2.572 28 A HA 0.814 5.134 4.320 0.000 0.000 0.295 28 A C -1.502 176.159 177.584 0.128 0.000 1.072 28 A CA -0.517 51.595 52.037 0.126 0.000 0.691 28 A CB 1.615 20.677 19.000 0.104 0.000 1.291 28 A HN 0.646 nan 8.150 nan 0.000 0.404 29 I N 1.246 121.914 120.570 0.165 0.000 2.656 29 I HA 0.461 4.631 4.170 0.000 0.000 0.292 29 I C -0.985 175.226 176.117 0.156 0.000 1.144 29 I CA -0.258 61.128 61.300 0.143 0.000 1.038 29 I CB 1.788 39.872 38.000 0.139 0.000 1.244 29 I HN 0.594 nan 8.210 nan 0.000 0.420 30 I N 4.458 125.066 120.570 0.065 0.000 2.465 30 I HA 0.396 4.566 4.170 0.000 0.000 0.291 30 I C 0.110 176.193 176.117 -0.057 0.000 1.014 30 I CA -0.383 60.932 61.300 0.025 0.000 1.093 30 I CB 2.441 40.443 38.000 0.004 0.000 1.267 30 I HN 0.644 nan 8.210 nan 0.000 0.431 31 T N 2.487 116.980 114.554 -0.102 0.000 2.932 31 T HA 0.640 4.991 4.350 0.000 0.000 0.289 31 T C -0.723 173.912 174.700 -0.108 0.000 1.039 31 T CA -0.901 61.077 62.100 -0.204 0.000 1.024 31 T CB 2.521 71.093 68.868 -0.494 0.000 1.090 31 T HN 0.601 nan 8.240 nan 0.000 0.496 32 K N 0.661 121.009 120.400 -0.086 0.000 2.553 32 K HA 0.386 4.707 4.320 0.000 0.000 0.250 32 K C -1.317 175.267 176.600 -0.028 0.000 0.953 32 K CA -0.396 55.863 56.287 -0.046 0.000 0.800 32 K CB 1.091 33.569 32.500 -0.038 0.000 1.243 32 K HN 0.806 nan 8.250 nan 0.000 0.435 33 D N 3.237 123.630 120.400 -0.011 0.000 2.723 33 D HA -0.206 4.434 4.640 0.000 0.000 0.236 33 D C -0.029 176.285 176.300 0.023 0.000 1.138 33 D CA 2.313 56.316 54.000 0.005 0.000 0.676 33 D CB -1.140 39.661 40.800 0.001 0.000 1.069 33 D HN 0.974 nan 8.370 nan 0.000 0.430 34 D N -3.844 116.578 120.400 0.036 0.000 3.012 34 D HA -0.004 4.636 4.640 0.000 0.000 0.222 34 D C 0.153 176.534 176.300 0.135 0.000 1.167 34 D CA 2.157 56.226 54.000 0.115 0.000 0.854 34 D CB -2.153 38.723 40.800 0.126 0.000 1.107 34 D HN 1.043 nan 8.370 nan 0.000 0.421 35 E N -0.813 119.400 120.200 0.022 0.000 2.248 35 E HA 0.717 5.067 4.350 0.000 0.000 0.267 35 E C 0.078 176.654 176.600 -0.039 0.000 0.877 35 E CA 0.062 56.485 56.400 0.038 0.000 0.759 35 E CB 2.034 31.752 29.700 0.030 0.000 1.182 35 E HN 1.209 nan 8.360 nan 0.000 0.418 36 V N 2.914 122.837 119.914 0.015 0.000 2.585 36 V HA 0.169 4.289 4.120 0.000 0.000 0.296 36 V C 1.331 177.424 176.094 -0.002 0.000 1.035 36 V CA 1.063 63.353 62.300 -0.018 0.000 1.084 36 V CB 0.356 32.228 31.823 0.082 0.000 0.953 36 V HN 0.878 nan 8.190 nan 0.000 0.483 37 I N 1.754 122.312 120.570 -0.019 0.000 4.403 37 I HA 0.757 4.927 4.170 0.000 0.000 0.331 37 I C 0.526 176.645 176.117 0.002 0.000 1.327 37 I CA 0.046 61.342 61.300 -0.006 0.000 1.175 37 I CB 0.594 38.584 38.000 -0.017 0.000 1.165 37 I HN 0.538 nan 8.210 nan 0.000 0.413 38 A N 1.404 124.229 122.820 0.007 0.000 2.589 38 A HA 0.859 5.180 4.320 0.000 0.000 0.296 38 A C -1.078 176.526 177.584 0.033 0.000 1.062 38 A CA -0.678 51.368 52.037 0.016 0.000 0.686 38 A CB 1.507 20.511 19.000 0.007 0.000 1.282 38 A HN 0.277 nan 8.150 nan 0.000 0.404 39 R N 0.022 120.546 120.500 0.040 0.000 2.698 39 R HA 0.862 5.202 4.340 0.000 0.000 0.275 39 R C -0.686 175.640 176.300 0.044 0.000 1.001 39 R CA -0.355 55.781 56.100 0.060 0.000 0.896 39 R CB 2.504 32.850 30.300 0.077 0.000 1.218 39 R HN 1.656 nan 8.270 nan 0.000 0.462 40 A N 1.350 124.202 122.820 0.054 0.000 2.566 40 A HA 0.622 4.943 4.320 0.000 0.000 0.290 40 A C -1.791 175.804 177.584 0.019 0.000 1.071 40 A CA -0.895 51.120 52.037 -0.037 0.000 0.658 40 A CB 1.600 20.567 19.000 -0.056 0.000 1.285 40 A HN 0.919 nan 8.150 nan 0.000 0.427 41 H N 0.021 119.106 119.070 0.025 0.000 3.008 41 H HA 0.535 5.092 4.556 0.000 0.000 0.354 41 H C -0.575 174.755 175.328 0.003 0.000 1.252 41 H CA -0.867 55.184 56.048 0.005 0.000 1.117 41 H CB 0.775 30.528 29.762 -0.015 0.000 1.857 41 H HN 0.647 nan 8.280 nan 0.000 0.547 42 N N 0.504 119.260 118.700 0.093 0.000 2.292 42 N HA -0.042 4.698 4.740 0.000 0.000 0.258 42 N C -0.078 175.472 175.510 0.066 0.000 1.261 42 N CA 0.358 53.428 53.050 0.033 0.000 0.845 42 N CB 0.115 38.580 38.487 -0.037 0.000 1.064 42 N HN 0.608 nan 8.380 nan 0.000 0.471 43 L N 2.847 124.092 121.223 0.037 0.000 3.573 43 L HA 0.210 4.551 4.340 0.000 0.000 0.335 43 L C 1.722 178.615 176.870 0.039 0.000 1.321 43 L CA -0.258 54.604 54.840 0.037 0.000 1.009 43 L CB 0.067 42.119 42.059 -0.011 0.000 1.417 43 L HN 0.564 nan 8.230 nan 0.000 0.619 44 R N 0.926 121.461 120.500 0.060 0.000 2.080 44 R HA -0.169 4.171 4.340 0.000 0.000 0.236 44 R C 1.636 177.963 176.300 0.045 0.000 1.137 44 R CA 1.757 57.896 56.100 0.065 0.000 0.943 44 R CB 0.298 30.664 30.300 0.111 0.000 0.846 44 R HN 0.284 nan 8.270 nan 0.000 0.431 45 E N -0.404 119.824 120.200 0.047 0.000 2.150 45 E HA -0.096 4.254 4.350 0.000 0.000 0.193 45 E C 1.961 178.582 176.600 0.035 0.000 0.985 45 E CA 1.454 57.880 56.400 0.044 0.000 0.814 45 E CB -0.260 29.471 29.700 0.052 0.000 0.752 45 E HN 0.389 nan 8.360 nan 0.000 0.466 46 T N 1.365 115.941 114.554 0.036 0.000 2.777 46 T HA -0.029 4.321 4.350 0.000 0.000 0.266 46 T C 1.948 176.662 174.700 0.024 0.000 1.040 46 T CA 0.813 62.933 62.100 0.033 0.000 1.141 46 T CB -0.021 68.873 68.868 0.042 0.000 0.868 46 T HN 0.092 nan 8.240 nan 0.000 0.444 47 L N 0.168 121.402 121.223 0.019 0.000 2.554 47 L HA 0.209 4.549 4.340 0.000 0.000 0.225 47 L C 0.460 177.333 176.870 0.005 0.000 1.104 47 L CA -0.036 54.809 54.840 0.009 0.000 0.866 47 L CB -0.062 41.998 42.059 0.002 0.000 1.047 47 L HN 0.084 nan 8.230 nan 0.000 0.468 48 Q N 1.046 120.851 119.800 0.009 0.000 2.468 48 Q HA -0.190 4.151 4.340 0.000 0.000 0.289 48 Q C -0.471 175.524 176.000 -0.008 0.000 1.299 48 Q CA 0.934 56.740 55.803 0.006 0.000 0.838 48 Q CB -1.297 27.444 28.738 0.006 0.000 1.195 48 Q HN 0.449 nan 8.270 nan 0.000 0.456 49 Q N 0.159 119.949 119.800 -0.018 0.000 2.330 49 Q HA 0.295 4.635 4.340 0.000 0.000 0.269 49 Q C -1.432 174.526 176.000 -0.071 0.000 1.022 49 Q CA -1.656 54.119 55.803 -0.047 0.000 0.796 49 Q CB 1.603 30.308 28.738 -0.055 0.000 1.271 49 Q HN -0.020 nan 8.270 nan 0.000 0.450 50 P HA -0.111 nan 4.420 nan 0.000 0.226 50 P C 0.849 177.974 177.300 -0.291 0.000 1.153 50 P CA 1.148 64.168 63.100 -0.134 0.000 0.777 50 P CB 0.296 31.928 31.700 -0.113 0.000 0.794 51 T N -3.707 110.646 114.554 -0.336 0.000 3.065 51 T HA 0.294 4.644 4.350 0.000 0.000 0.252 51 T C 1.526 175.919 174.700 -0.512 0.000 1.099 51 T CA 0.265 61.989 62.100 -0.627 0.000 1.063 51 T CB -0.652 67.761 68.868 -0.758 0.000 0.948 51 T HN 0.022 nan 8.240 nan 0.000 0.506 52 A N 1.738 124.439 122.820 -0.198 0.000 2.626 52 A HA 0.173 4.493 4.320 0.000 0.000 0.238 52 A C 0.146 177.808 177.584 0.130 0.000 1.641 52 A CA -0.268 51.752 52.037 -0.028 0.000 1.449 52 A CB -1.377 17.622 19.000 -0.001 0.000 0.888 52 A HN 0.766 nan 8.150 nan 0.000 0.628 53 H N -0.894 118.144 119.070 -0.053 0.000 2.482 53 H HA 0.380 4.936 4.556 0.000 0.000 0.344 53 H C 1.622 176.969 175.328 0.032 0.000 1.151 53 H CA -0.430 55.616 56.048 -0.003 0.000 1.300 53 H CB 1.534 31.300 29.762 0.007 0.000 1.494 53 H HN 0.414 nan 8.280 nan 0.000 0.542 54 A N 3.122 126.014 122.820 0.119 0.000 1.884 54 A HA -0.306 4.015 4.320 0.000 0.000 0.219 54 A C 2.013 179.656 177.584 0.099 0.000 1.197 54 A CA 2.252 54.335 52.037 0.077 0.000 0.637 54 A CB -0.522 18.517 19.000 0.065 0.000 0.827 54 A HN 0.836 nan 8.150 nan 0.000 0.450 55 E N -1.186 119.087 120.200 0.122 0.000 2.077 55 E HA -0.203 4.147 4.350 0.000 0.000 0.193 55 E C 2.058 178.723 176.600 0.109 0.000 0.989 55 E CA 1.314 57.777 56.400 0.106 0.000 0.800 55 E CB -0.472 29.290 29.700 0.104 0.000 0.746 55 E HN 0.789 nan 8.360 nan 0.000 0.452 56 H N 0.676 119.776 119.070 0.050 0.000 2.321 56 H HA -0.055 4.501 4.556 0.000 0.000 0.300 56 H C 2.023 177.354 175.328 0.005 0.000 1.087 56 H CA 1.566 57.625 56.048 0.017 0.000 1.319 56 H CB -0.117 29.644 29.762 -0.002 0.000 1.379 56 H HN 0.164 nan 8.280 nan 0.000 0.501 57 I N 0.605 121.292 120.570 0.194 0.000 2.226 57 I HA -0.232 3.938 4.170 0.000 0.000 0.245 57 I C 2.953 179.084 176.117 0.023 0.000 1.100 57 I CA 0.975 62.334 61.300 0.098 0.000 1.374 57 I CB -0.445 37.578 38.000 0.038 0.000 1.057 57 I HN 0.230 nan 8.210 nan 0.000 0.413 58 A N 0.971 123.806 122.820 0.024 0.000 1.930 58 A HA -0.139 4.182 4.320 0.000 0.000 0.217 58 A C 2.305 179.882 177.584 -0.010 0.000 1.175 58 A CA 1.311 53.355 52.037 0.012 0.000 0.627 58 A CB -0.682 18.337 19.000 0.033 0.000 0.815 58 A HN 0.366 nan 8.150 nan 0.000 0.443 59 I N -0.555 119.994 120.570 -0.035 0.000 2.202 59 I HA -0.242 3.928 4.170 0.000 0.000 0.242 59 I C 2.495 178.567 176.117 -0.076 0.000 1.091 59 I CA 1.530 62.790 61.300 -0.067 0.000 1.368 59 I CB -0.406 37.526 38.000 -0.113 0.000 1.058 59 I HN 0.428 nan 8.210 nan 0.000 0.410 60 E N 0.483 120.621 120.200 -0.104 0.000 2.110 60 E HA -0.208 4.142 4.350 0.000 0.000 0.193 60 E C 2.335 178.918 176.600 -0.029 0.000 0.988 60 E CA 0.914 57.271 56.400 -0.072 0.000 0.804 60 E CB -0.020 29.640 29.700 -0.067 0.000 0.745 60 E HN 0.425 nan 8.360 nan 0.000 0.458 61 R N 0.345 120.833 120.500 -0.020 0.000 2.075 61 R HA -0.059 4.281 4.340 0.000 0.000 0.232 61 R C 2.363 178.658 176.300 -0.009 0.000 1.126 61 R CA 1.063 57.158 56.100 -0.008 0.000 0.963 61 R CB -0.221 30.076 30.300 -0.003 0.000 0.858 61 R HN 0.082 nan 8.270 nan 0.000 0.435 62 A N 1.197 124.009 122.820 -0.014 0.000 1.933 62 A HA -0.092 4.228 4.320 0.000 0.000 0.218 62 A C 2.346 179.921 177.584 -0.016 0.000 1.175 62 A CA 1.606 53.634 52.037 -0.015 0.000 0.628 62 A CB -0.581 18.407 19.000 -0.020 0.000 0.814 62 A HN 0.390 nan 8.150 nan 0.000 0.444 63 A N -0.161 122.652 122.820 -0.013 0.000 1.933 63 A HA -0.173 4.148 4.320 0.000 0.000 0.218 63 A C 2.132 179.718 177.584 0.004 0.000 1.175 63 A CA 1.982 54.019 52.037 0.001 0.000 0.628 63 A CB -0.426 18.585 19.000 0.019 0.000 0.814 63 A HN 0.568 nan 8.150 nan 0.000 0.444 64 K N -0.296 120.105 120.400 0.001 0.000 2.057 64 K HA -0.062 4.258 4.320 0.000 0.000 0.206 64 K C 1.774 178.374 176.600 -0.001 0.000 1.050 64 K CA 1.441 57.730 56.287 0.003 0.000 0.935 64 K CB -0.221 32.280 32.500 0.003 0.000 0.715 64 K HN 0.217 nan 8.250 nan 0.000 0.439 65 V N 1.652 121.564 119.914 -0.004 0.000 2.343 65 V HA -0.223 3.897 4.120 0.000 0.000 0.247 65 V C 2.104 178.191 176.094 -0.011 0.000 1.051 65 V CA 1.561 63.857 62.300 -0.006 0.000 1.036 65 V CB -0.250 31.569 31.823 -0.007 0.000 0.654 65 V HN 0.327 nan 8.190 nan 0.000 0.451 66 L N 0.054 121.267 121.223 -0.017 0.000 2.509 66 L HA 0.293 4.634 4.340 0.000 0.000 0.222 66 L C 1.722 178.575 176.870 -0.027 0.000 1.123 66 L CA 0.768 55.591 54.840 -0.028 0.000 0.856 66 L CB -0.613 41.422 42.059 -0.041 0.000 0.985 66 L HN 0.517 nan 8.230 nan 0.000 0.456 67 G N 0.715 109.506 108.800 -0.014 0.000 2.249 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.273 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.273 67 G C 0.163 175.055 174.900 -0.014 0.000 1.036 67 G CA 0.650 45.746 45.100 -0.007 0.000 0.824 67 G HN 0.399 nan 8.290 nan 0.000 0.504 68 S N -0.898 114.788 115.700 -0.023 0.000 2.533 68 S HA 0.571 5.041 4.470 0.000 0.000 0.271 68 S C 0.790 175.379 174.600 -0.019 0.000 1.143 68 S CA 0.023 58.181 58.200 -0.070 0.000 0.891 68 S CB 0.492 63.597 63.200 -0.159 0.000 1.105 68 S HN 0.957 nan 8.310 nan 0.000 0.468 69 W N 3.667 124.939 121.300 -0.048 0.000 3.047 69 W HA 0.279 4.939 4.660 0.000 0.000 0.250 69 W C -0.100 176.375 176.519 -0.074 0.000 1.314 69 W CA -0.473 56.834 57.345 -0.063 0.000 1.540 69 W CB -0.361 29.062 29.460 -0.062 0.000 1.127 69 W HN 0.422 nan 8.180 nan 0.000 0.679 70 R N 1.828 122.077 120.500 -0.419 0.000 2.198 70 R HA 0.255 4.595 4.340 0.000 0.000 0.339 70 R C -0.579 175.591 176.300 -0.216 0.000 1.020 70 R CA -0.728 55.107 56.100 -0.441 0.000 0.864 70 R CB 1.192 31.078 30.300 -0.691 0.000 1.105 70 R HN -0.103 nan 8.270 nan 0.000 0.463 71 L N 3.883 125.028 121.223 -0.130 0.000 2.727 71 L HA 0.119 4.459 4.340 0.000 0.000 0.237 71 L C 0.257 177.077 176.870 -0.084 0.000 1.370 71 L CA 0.408 55.194 54.840 -0.090 0.000 1.248 71 L CB -0.566 41.456 42.059 -0.061 0.000 1.556 71 L HN 0.449 nan 8.230 nan 0.000 0.420 72 E N 0.328 120.470 120.200 -0.098 0.000 2.392 72 E HA 0.303 4.653 4.350 0.000 0.000 0.264 72 E C 1.207 177.780 176.600 -0.045 0.000 1.024 72 E CA 0.451 56.812 56.400 -0.067 0.000 0.903 72 E CB 0.450 30.102 29.700 -0.080 0.000 0.963 72 E HN 0.531 nan 8.360 nan 0.000 0.432 73 G N 1.944 110.730 108.800 -0.025 0.000 2.175 73 G HA2 -0.336 3.624 3.960 0.000 0.000 0.265 73 G HA3 -0.336 3.624 3.960 0.000 0.000 0.265 73 G C 0.213 175.098 174.900 -0.024 0.000 0.979 73 G CA 0.222 45.310 45.100 -0.020 0.000 0.663 73 G HN 0.566 nan 8.290 nan 0.000 0.533 74 C N 0.483 119.765 119.300 -0.030 0.000 2.405 74 C HA 0.780 5.240 4.460 0.000 0.000 0.365 74 C C 0.714 175.677 174.990 -0.045 0.000 1.233 74 C CA -0.121 58.874 59.018 -0.039 0.000 2.230 74 C CB 1.319 29.034 27.740 -0.041 0.000 2.443 74 C HN 0.455 nan 8.230 nan 0.000 0.556 75 T N 3.097 117.611 114.554 -0.067 0.000 2.812 75 T HA 0.487 4.837 4.350 0.000 0.000 0.282 75 T C -0.769 173.835 174.700 -0.159 0.000 0.990 75 T CA -0.270 61.751 62.100 -0.132 0.000 0.960 75 T CB 1.171 69.944 68.868 -0.158 0.000 0.948 75 T HN 0.494 nan 8.240 nan 0.000 0.438 76 L N 4.314 125.424 121.223 -0.188 0.000 2.282 76 L HA 0.615 4.955 4.340 0.000 0.000 0.288 76 L C -1.697 175.044 176.870 -0.215 0.000 1.033 76 L CA -0.501 54.275 54.840 -0.106 0.000 0.807 76 L CB 0.308 42.351 42.059 -0.027 0.000 1.209 76 L HN 0.588 nan 8.230 nan 0.000 0.423 77 Y N 4.364 124.695 120.300 0.051 0.000 2.335 77 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 77 Y C -0.278 175.683 175.900 0.101 0.000 0.977 77 Y CA -0.549 57.607 58.100 0.095 0.000 1.114 77 Y CB 2.091 40.620 38.460 0.115 0.000 1.182 77 Y HN 0.480 nan 8.280 nan 0.000 0.463 78 V N 2.961 123.022 119.914 0.245 0.000 2.888 78 V HA 0.250 4.370 4.120 0.000 0.000 0.309 78 V C 0.577 176.785 176.094 0.190 0.000 1.114 78 V CA -0.248 62.161 62.300 0.183 0.000 0.940 78 V CB 2.294 34.194 31.823 0.127 0.000 1.021 78 V HN 0.926 nan 8.190 nan 0.000 0.426 79 T N 3.667 118.304 114.554 0.137 0.000 3.035 79 T HA 0.096 4.446 4.350 0.000 0.000 0.268 79 T C 0.238 175.009 174.700 0.118 0.000 1.109 79 T CA 1.091 63.265 62.100 0.123 0.000 1.119 79 T CB -0.078 68.835 68.868 0.075 0.000 0.900 79 T HN 0.533 nan 8.240 nan 0.000 0.503 80 L N 0.776 122.046 121.223 0.079 0.000 2.401 80 L HA 0.493 4.833 4.340 0.000 0.000 0.266 80 L C -0.474 176.329 176.870 -0.112 0.000 0.991 80 L CA -1.019 53.834 54.840 0.022 0.000 0.818 80 L CB 2.238 44.292 42.059 -0.008 0.000 1.321 80 L HN 0.162 nan 8.230 nan 0.000 0.413 81 E N 4.622 124.621 120.200 -0.334 0.000 2.558 81 E HA 0.053 4.403 4.350 0.000 0.000 0.255 81 E C -2.148 174.227 176.600 -0.375 0.000 0.968 81 E CA -1.157 54.742 56.400 -0.834 0.000 0.939 81 E CB 0.556 29.755 29.700 -0.836 0.000 0.921 81 E HN 0.379 nan 8.360 nan 0.000 0.477 82 P HA -0.075 nan 4.420 nan 0.000 0.265 82 P C -0.253 177.014 177.300 -0.054 0.000 1.193 82 P CA -0.260 62.784 63.100 -0.093 0.000 0.765 82 P CB 0.296 31.974 31.700 -0.037 0.000 0.823 83 C N 1.879 121.193 119.300 0.024 0.000 2.641 83 C HA 0.213 4.674 4.460 0.000 0.000 0.318 83 C C 2.105 177.125 174.990 0.050 0.000 1.490 83 C CA -0.219 58.826 59.018 0.046 0.000 2.260 83 C CB -0.558 27.252 27.740 0.117 0.000 2.103 83 C HN 0.493 nan 8.230 nan 0.000 0.641 84 V N 1.555 121.498 119.914 0.048 0.000 2.287 84 V HA -0.246 3.874 4.120 0.000 0.000 0.248 84 V C 2.357 178.480 176.094 0.048 0.000 1.053 84 V CA 2.930 65.259 62.300 0.049 0.000 1.027 84 V CB -0.905 30.942 31.823 0.040 0.000 0.646 84 V HN 0.958 nan 8.190 nan 0.000 0.447 85 M N -0.910 118.710 119.600 0.033 0.000 2.086 85 M HA -0.202 4.278 4.480 0.000 0.000 0.261 85 M C 2.245 178.578 176.300 0.055 0.000 1.067 85 M CA 2.837 58.145 55.300 0.014 0.000 1.116 85 M CB -0.460 32.100 32.600 -0.067 0.000 1.348 85 M HN 0.526 nan 8.290 nan 0.000 0.407 86 C N 0.647 119.997 119.300 0.083 0.000 2.450 86 C HA 0.044 4.504 4.460 0.000 0.000 0.279 86 C C 3.020 178.056 174.990 0.077 0.000 1.335 86 C CA 0.803 59.885 59.018 0.106 0.000 1.749 86 C CB -1.476 26.348 27.740 0.140 0.000 1.963 86 C HN 0.748 nan 8.230 nan 0.000 0.501 87 A N 1.015 123.878 122.820 0.071 0.000 1.902 87 A HA 0.047 4.367 4.320 0.000 0.000 0.217 87 A C 2.402 180.041 177.584 0.091 0.000 1.181 87 A CA 2.086 54.172 52.037 0.081 0.000 0.623 87 A CB -1.216 17.833 19.000 0.082 0.000 0.818 87 A HN 0.533 nan 8.150 nan 0.000 0.443 88 G N -1.161 107.684 108.800 0.074 0.000 2.418 88 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 88 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 88 G C 1.548 176.451 174.900 0.004 0.000 1.158 88 G CA 1.619 46.741 45.100 0.037 0.000 0.771 88 G HN 0.435 nan 8.290 nan 0.000 0.545 89 T N 1.270 115.835 114.554 0.018 0.000 2.788 89 T HA -0.019 4.331 4.350 0.000 0.000 0.268 89 T C 2.362 177.048 174.700 -0.022 0.000 1.044 89 T CA 0.790 62.882 62.100 -0.014 0.000 1.139 89 T CB -0.106 68.761 68.868 -0.002 0.000 0.867 89 T HN 0.253 nan 8.240 nan 0.000 0.454 90 I N 0.660 121.238 120.570 0.012 0.000 2.315 90 I HA -0.132 4.039 4.170 0.000 0.000 0.248 90 I C 2.403 178.518 176.117 -0.003 0.000 1.117 90 I CA 0.814 62.123 61.300 0.014 0.000 1.404 90 I CB -0.316 37.719 38.000 0.058 0.000 1.071 90 I HN 0.088 nan 8.210 nan 0.000 0.419 91 V N 0.443 120.381 119.914 0.041 0.000 2.358 91 V HA -0.249 3.871 4.120 0.000 0.000 0.246 91 V C 2.373 178.431 176.094 -0.059 0.000 1.047 91 V CA 1.435 63.772 62.300 0.062 0.000 1.035 91 V CB -0.388 31.498 31.823 0.105 0.000 0.658 91 V HN 0.378 nan 8.190 nan 0.000 0.452 92 M N 0.442 120.007 119.600 -0.059 0.000 2.476 92 M HA -0.006 4.474 4.480 0.000 0.000 0.262 92 M C 2.076 178.407 176.300 0.051 0.000 1.079 92 M CA 1.471 56.742 55.300 -0.047 0.000 1.104 92 M CB -1.013 31.526 32.600 -0.103 0.000 1.409 92 M HN 0.607 nan 8.290 nan 0.000 0.467 93 S N -0.772 114.926 115.700 -0.003 0.000 2.540 93 S HA 0.197 4.667 4.470 0.000 0.000 0.218 93 S C 0.761 175.302 174.600 -0.097 0.000 0.977 93 S CA -0.445 57.781 58.200 0.043 0.000 0.918 93 S CB -0.010 63.184 63.200 -0.009 0.000 0.806 93 S HN 0.502 nan 8.310 nan 0.000 0.496 94 R N 0.474 120.782 120.500 -0.320 0.000 3.516 94 R HA -0.110 4.230 4.340 0.000 0.000 0.271 94 R C -0.808 175.216 176.300 -0.460 0.000 1.098 94 R CA 0.661 56.269 56.100 -0.821 0.000 0.732 94 R CB -2.334 27.703 30.300 -0.439 0.000 1.152 94 R HN 0.551 nan 8.270 nan 0.000 0.455 95 I N 2.381 122.817 120.570 -0.223 0.000 2.598 95 I HA -0.014 4.156 4.170 0.000 0.000 0.284 95 I C -0.462 175.740 176.117 0.142 0.000 1.140 95 I CA -1.452 59.833 61.300 -0.026 0.000 1.420 95 I CB 0.619 38.614 38.000 -0.008 0.000 1.387 95 I HN 0.001 nan 8.210 nan 0.000 0.553 96 P HA -0.057 nan 4.420 nan 0.000 0.227 96 P C 0.222 177.561 177.300 0.065 0.000 1.161 96 P CA 0.818 64.002 63.100 0.139 0.000 0.788 96 P CB 0.477 32.224 31.700 0.078 0.000 0.822 97 R N -0.330 120.185 120.500 0.024 0.000 2.548 97 R HA 0.511 4.852 4.340 0.000 0.000 0.280 97 R C -1.930 174.331 176.300 -0.065 0.000 1.061 97 R CA -0.542 55.545 56.100 -0.023 0.000 0.915 97 R CB 2.214 32.482 30.300 -0.053 0.000 1.210 97 R HN -0.284 nan 8.270 nan 0.000 0.442 98 V N 4.688 124.575 119.914 -0.045 0.000 2.487 98 V HA 0.499 4.619 4.120 0.000 0.000 0.298 98 V C -0.741 175.312 176.094 -0.069 0.000 1.028 98 V CA -0.743 61.533 62.300 -0.040 0.000 0.860 98 V CB 1.979 33.845 31.823 0.073 0.000 0.991 98 V HN 0.509 nan 8.190 nan 0.000 0.427 99 V N 6.214 126.036 119.914 -0.153 0.000 2.407 99 V HA 0.545 4.666 4.120 0.000 0.000 0.291 99 V C -0.858 175.280 176.094 0.073 0.000 1.018 99 V CA -0.672 61.551 62.300 -0.127 0.000 0.842 99 V CB 1.290 32.941 31.823 -0.286 0.000 0.996 99 V HN 0.872 nan 8.190 nan 0.000 0.426 100 Y N 2.153 122.471 120.300 0.030 0.000 2.570 100 Y HA 0.910 5.460 4.550 0.000 0.000 0.345 100 Y C 0.784 176.728 175.900 0.074 0.000 1.014 100 Y CA -0.456 57.681 58.100 0.062 0.000 1.063 100 Y CB 1.653 40.140 38.460 0.045 0.000 1.272 100 Y HN 0.519 nan 8.280 nan 0.000 0.477 101 G N 0.956 109.944 108.800 0.314 0.000 2.658 101 G HA2 0.350 4.310 3.960 0.000 0.000 0.217 101 G HA3 0.350 4.310 3.960 0.000 0.000 0.217 101 G C 0.030 175.068 174.900 0.231 0.000 1.319 101 G CA 0.136 45.355 45.100 0.199 0.000 0.885 101 G HN 0.988 nan 8.290 nan 0.000 0.553 102 A N 0.297 123.258 122.820 0.236 0.000 2.316 102 A HA 0.549 4.869 4.320 0.000 0.000 0.284 102 A C -0.429 177.309 177.584 0.257 0.000 1.115 102 A CA -0.480 51.676 52.037 0.198 0.000 0.812 102 A CB 0.426 19.500 19.000 0.124 0.000 1.064 102 A HN 0.385 nan 8.150 nan 0.000 0.489 103 D N 0.542 121.075 120.400 0.221 0.000 2.358 103 D HA 0.262 4.902 4.640 0.000 0.000 0.244 103 D C -0.949 175.389 176.300 0.063 0.000 1.163 103 D CA 0.353 54.467 54.000 0.189 0.000 0.945 103 D CB 1.126 42.022 40.800 0.161 0.000 1.152 103 D HN 0.498 nan 8.370 nan 0.000 0.451 104 D N 0.402 120.802 120.400 0.001 0.000 2.408 104 D HA 0.231 4.871 4.640 0.000 0.000 0.261 104 D C -2.070 174.228 176.300 -0.004 0.000 1.190 104 D CA -2.153 51.840 54.000 -0.012 0.000 0.910 104 D CB 1.609 42.380 40.800 -0.048 0.000 1.097 104 D HN -0.152 nan 8.370 nan 0.000 0.522 105 P HA -0.092 nan 4.420 nan 0.000 0.220 105 P C 1.126 178.426 177.300 -0.000 0.000 1.148 105 P CA 1.542 64.648 63.100 0.010 0.000 0.803 105 P CB 0.415 32.123 31.700 0.013 0.000 0.782 106 K N -0.650 119.745 120.400 -0.009 0.000 2.166 106 K HA 0.239 4.559 4.320 0.000 0.000 0.201 106 K C 2.033 178.627 176.600 -0.009 0.000 1.052 106 K CA 1.503 57.782 56.287 -0.013 0.000 0.969 106 K CB -1.323 31.161 32.500 -0.026 0.000 0.761 106 K HN 0.293 nan 8.250 nan 0.000 0.459 107 G N -0.170 108.623 108.800 -0.011 0.000 3.443 107 G HA2 0.375 4.335 3.960 0.000 0.000 0.252 107 G HA3 0.375 4.335 3.960 0.000 0.000 0.252 107 G C 0.694 175.586 174.900 -0.013 0.000 1.015 107 G CA 0.478 45.575 45.100 -0.005 0.000 0.891 107 G HN 0.719 nan 8.290 nan 0.000 0.510 108 G N -0.285 108.497 108.800 -0.029 0.000 2.340 108 G HA2 0.328 4.288 3.960 0.000 0.000 0.245 108 G HA3 0.328 4.288 3.960 0.000 0.000 0.245 108 G C 0.298 175.177 174.900 -0.035 0.000 1.294 108 G CA 0.047 45.111 45.100 -0.061 0.000 0.896 108 G HN 0.213 nan 8.290 nan 0.000 0.522 109 C N 1.734 121.013 119.300 -0.035 0.000 2.849 109 C HA 0.390 4.850 4.460 0.000 0.000 0.271 109 C C 1.422 176.418 174.990 0.010 0.000 1.519 109 C CA -0.512 58.507 59.018 0.001 0.000 1.783 109 C CB -0.820 26.935 27.740 0.025 0.000 2.869 109 C HN 0.620 nan 8.230 nan 0.000 0.527 110 S N 0.198 115.888 115.700 -0.018 0.000 2.751 110 S HA 0.489 4.960 4.470 0.000 0.000 0.247 110 S C 1.134 175.804 174.600 0.116 0.000 1.103 110 S CA 0.656 58.878 58.200 0.038 0.000 1.090 110 S CB 0.546 63.740 63.200 -0.010 0.000 0.928 110 S HN 0.793 nan 8.310 nan 0.000 0.502 111 G N 0.779 109.627 108.800 0.080 0.000 3.211 111 G HA2 -0.168 3.792 3.960 0.000 0.000 0.202 111 G HA3 -0.168 3.792 3.960 0.000 0.000 0.202 111 G C 0.938 175.881 174.900 0.072 0.000 1.035 111 G CA 0.308 45.471 45.100 0.105 0.000 0.846 111 G HN 0.365 nan 8.290 nan 0.000 0.464 112 S N 0.474 116.205 115.700 0.052 0.000 2.294 112 S HA 0.247 4.717 4.470 0.000 0.000 0.203 112 S C 2.190 176.802 174.600 0.021 0.000 1.022 112 S CA 1.168 59.390 58.200 0.036 0.000 0.955 112 S CB -0.422 62.792 63.200 0.024 0.000 0.943 112 S HN 0.267 nan 8.310 nan 0.000 0.472 113 L N 1.183 122.413 121.223 0.012 0.000 2.156 113 L HA 0.166 4.506 4.340 0.000 0.000 0.208 113 L C 0.833 177.708 176.870 0.008 0.000 1.095 113 L CA 0.560 55.406 54.840 0.009 0.000 0.770 113 L CB -0.276 41.787 42.059 0.007 0.000 0.914 113 L HN 0.475 nan 8.230 nan 0.000 0.439 114 M N -3.689 115.917 119.600 0.011 0.000 3.069 114 M HA 0.347 4.827 4.480 0.000 0.000 0.274 114 M C -1.723 174.585 176.300 0.013 0.000 1.146 114 M CA -0.798 54.505 55.300 0.005 0.000 0.807 114 M CB 1.864 34.465 32.600 0.002 0.000 1.621 114 M HN -0.307 nan 8.290 nan 0.000 0.521 115 N N 1.182 119.884 118.700 0.003 0.000 2.664 115 N HA 0.468 5.208 4.740 0.000 0.000 0.257 115 N C -0.569 174.942 175.510 0.002 0.000 1.108 115 N CA -0.387 52.675 53.050 0.019 0.000 0.822 115 N CB 0.928 39.429 38.487 0.024 0.000 1.199 115 N HN 0.884 nan 8.380 nan 0.000 0.529 116 L N 2.050 123.299 121.223 0.044 0.000 2.551 116 L HA 0.068 4.409 4.340 0.000 0.000 0.228 116 L C 1.509 178.479 176.870 0.167 0.000 1.153 116 L CA 0.673 55.572 54.840 0.099 0.000 0.851 116 L CB 0.051 42.236 42.059 0.210 0.000 0.959 116 L HN 0.465 nan 8.230 nan 0.000 0.451 117 L N -0.636 120.659 121.223 0.120 0.000 2.558 117 L HA 0.031 4.371 4.340 0.000 0.000 0.225 117 L C 0.738 177.658 176.870 0.083 0.000 1.128 117 L CA 0.328 55.253 54.840 0.142 0.000 0.868 117 L CB -0.001 42.135 42.059 0.127 0.000 1.006 117 L HN 0.338 nan 8.230 nan 0.000 0.454 118 Q N 0.340 120.151 119.800 0.019 0.000 2.506 118 Q HA 0.250 4.591 4.340 0.000 0.000 0.380 118 Q C -0.652 175.287 176.000 -0.101 0.000 0.867 118 Q CA -0.020 55.767 55.803 -0.027 0.000 1.093 118 Q CB 1.272 29.999 28.738 -0.018 0.000 1.388 118 Q HN 0.225 nan 8.270 nan 0.000 0.400 119 Q N 1.121 120.810 119.800 -0.185 0.000 2.360 119 Q HA 0.161 4.501 4.340 0.000 0.000 0.254 119 Q C 1.169 177.031 176.000 -0.229 0.000 0.975 119 Q CA -0.034 55.529 55.803 -0.400 0.000 0.912 119 Q CB 1.773 29.791 28.738 -1.200 0.000 1.212 119 Q HN 0.423 nan 8.270 nan 0.000 0.452 120 S N 2.358 117.967 115.700 -0.152 0.000 2.419 120 S HA -0.140 4.331 4.470 0.000 0.000 0.235 120 S C 0.925 175.510 174.600 -0.025 0.000 1.019 120 S CA 1.138 59.298 58.200 -0.066 0.000 0.982 120 S CB 0.138 63.307 63.200 -0.053 0.000 0.789 120 S HN 0.480 nan 8.310 nan 0.000 0.490 121 N N 0.562 119.227 118.700 -0.058 0.000 2.467 121 N HA 0.205 4.945 4.740 0.000 0.000 0.184 121 N C -0.506 175.166 175.510 0.270 0.000 1.106 121 N CA 0.303 53.389 53.050 0.061 0.000 0.892 121 N CB -0.192 38.319 38.487 0.041 0.000 0.969 121 N HN 0.347 nan 8.380 nan 0.000 0.454 122 F N 1.840 121.806 119.950 0.025 0.000 2.371 122 F HA 0.163 4.690 4.527 0.000 0.000 0.329 122 F C 1.759 177.589 175.800 0.050 0.000 1.107 122 F CA -1.585 56.440 58.000 0.042 0.000 1.137 122 F CB 0.369 39.401 39.000 0.055 0.000 1.214 122 F HN 0.044 nan 8.300 nan 0.000 0.536 123 N N 0.943 119.785 118.700 0.237 0.000 2.461 123 N HA -0.113 4.627 4.740 0.000 0.000 0.188 123 N C -0.281 175.357 175.510 0.213 0.000 1.134 123 N CA 0.673 53.825 53.050 0.170 0.000 0.878 123 N CB -0.309 38.252 38.487 0.123 0.000 0.972 123 N HN 0.615 nan 8.380 nan 0.000 0.456 124 H N -0.330 118.829 119.070 0.147 0.000 3.087 124 H HA 0.455 5.011 4.556 0.000 0.000 0.348 124 H C -1.215 174.201 175.328 0.147 0.000 1.092 124 H CA -0.526 55.594 56.048 0.119 0.000 1.285 124 H CB 1.554 31.372 29.762 0.094 0.000 1.875 124 H HN -0.010 nan 8.280 nan 0.000 0.512 125 R N 2.103 122.302 120.500 -0.501 0.000 2.744 125 R HA 0.779 5.119 4.340 0.000 0.000 0.279 125 R C -1.000 175.081 176.300 -0.365 0.000 0.977 125 R CA -0.598 55.367 56.100 -0.225 0.000 0.906 125 R CB 2.231 32.463 30.300 -0.113 0.000 1.197 125 R HN 0.593 nan 8.270 nan 0.000 0.463 126 A N 2.129 124.914 122.820 -0.059 0.000 2.386 126 A HA 0.667 4.988 4.320 0.000 0.000 0.308 126 A C -0.554 177.034 177.584 0.008 0.000 1.128 126 A CA -0.860 51.187 52.037 0.018 0.000 0.789 126 A CB 0.799 19.896 19.000 0.160 0.000 1.325 126 A HN 0.670 nan 8.150 nan 0.000 0.437 127 I N 0.950 121.524 120.570 0.006 0.000 2.529 127 I HA 0.284 4.454 4.170 0.000 0.000 0.284 127 I C -0.732 175.389 176.117 0.006 0.000 1.082 127 I CA -0.071 61.227 61.300 -0.004 0.000 1.406 127 I CB 1.232 39.225 38.000 -0.013 0.000 1.405 127 I HN 0.224 nan 8.210 nan 0.000 0.548 128 V N 5.727 125.644 119.914 0.005 0.000 2.443 128 V HA 0.329 4.449 4.120 0.000 0.000 0.293 128 V C -0.741 175.319 176.094 -0.056 0.000 1.021 128 V CA -0.709 61.598 62.300 0.011 0.000 0.848 128 V CB 1.646 33.514 31.823 0.075 0.000 0.998 128 V HN 0.597 nan 8.190 nan 0.000 0.424 129 D N 4.749 125.082 120.400 -0.112 0.000 2.391 129 D HA 0.501 5.141 4.640 0.000 0.000 0.245 129 D C -0.340 175.753 176.300 -0.345 0.000 1.069 129 D CA -0.413 53.490 54.000 -0.162 0.000 0.831 129 D CB 2.562 43.306 40.800 -0.095 0.000 1.204 129 D HN 0.662 nan 8.370 nan 0.000 0.503 130 K N -0.747 119.402 120.400 -0.419 0.000 2.306 130 K HA 0.714 5.034 4.320 0.000 0.000 0.236 130 K C 0.704 177.133 176.600 -0.284 0.000 1.013 130 K CA -1.123 54.764 56.287 -0.668 0.000 0.857 130 K CB 1.961 33.955 32.500 -0.842 0.000 1.214 130 K HN 0.372 nan 8.250 nan 0.000 0.449 131 G N -0.408 108.274 108.800 -0.196 0.000 2.176 131 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 131 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 131 G C -0.143 174.754 174.900 -0.006 0.000 0.979 131 G CA 0.014 45.081 45.100 -0.054 0.000 0.641 131 G HN 0.395 nan 8.290 nan 0.000 0.530 132 V N 1.959 121.879 119.914 0.009 0.000 2.479 132 V HA 0.401 4.521 4.120 0.000 0.000 0.281 132 V C 1.467 177.602 176.094 0.068 0.000 1.031 132 V CA 0.495 62.828 62.300 0.056 0.000 1.038 132 V CB 1.019 32.908 31.823 0.110 0.000 0.981 132 V HN 0.811 nan 8.190 nan 0.000 0.478 133 L N 3.774 125.028 121.223 0.051 0.000 3.717 133 L HA -0.237 4.103 4.340 0.000 0.000 0.414 133 L C 1.781 178.682 176.870 0.053 0.000 1.228 133 L CA 1.540 56.407 54.840 0.046 0.000 0.918 133 L CB -1.621 40.466 42.059 0.047 0.000 1.865 133 L HN 0.843 nan 8.230 nan 0.000 0.922 134 K N 0.344 120.774 120.400 0.050 0.000 2.044 134 K HA -0.246 4.074 4.320 0.000 0.000 0.210 134 K C 2.047 178.680 176.600 0.055 0.000 1.049 134 K CA 2.287 58.609 56.287 0.059 0.000 0.927 134 K CB 0.194 32.724 32.500 0.049 0.000 0.713 134 K HN 0.647 nan 8.250 nan 0.000 0.443 135 E N 0.423 120.648 120.200 0.042 0.000 2.051 135 E HA -0.155 4.196 4.350 0.000 0.000 0.192 135 E C 1.901 178.524 176.600 0.039 0.000 0.991 135 E CA 1.539 57.962 56.400 0.038 0.000 0.799 135 E CB -0.959 28.758 29.700 0.029 0.000 0.748 135 E HN 0.591 nan 8.360 nan 0.000 0.449 136 A N 0.027 122.867 122.820 0.034 0.000 1.902 136 A HA -0.102 4.219 4.320 0.000 0.000 0.217 136 A C 2.663 180.270 177.584 0.038 0.000 1.181 136 A CA 1.671 53.726 52.037 0.030 0.000 0.623 136 A CB -1.007 18.006 19.000 0.020 0.000 0.818 136 A HN 0.640 nan 8.150 nan 0.000 0.443 137 C N -1.364 117.966 119.300 0.050 0.000 2.429 137 C HA -0.045 4.416 4.460 0.000 0.000 0.277 137 C C 3.308 178.336 174.990 0.064 0.000 1.262 137 C CA 1.366 60.419 59.018 0.060 0.000 1.733 137 C CB -1.079 26.711 27.740 0.084 0.000 2.010 137 C HN 0.677 nan 8.230 nan 0.000 0.483 138 S N 0.031 115.773 115.700 0.069 0.000 2.368 138 S HA -0.163 4.307 4.470 0.000 0.000 0.224 138 S C 1.880 176.527 174.600 0.078 0.000 1.029 138 S CA 2.212 60.457 58.200 0.076 0.000 0.988 138 S CB -0.458 62.784 63.200 0.070 0.000 0.838 138 S HN 0.669 nan 8.310 nan 0.000 0.462 139 T N 2.788 117.380 114.554 0.063 0.000 2.803 139 T HA -0.018 4.332 4.350 0.000 0.000 0.269 139 T C 1.668 176.410 174.700 0.070 0.000 1.052 139 T CA 1.210 63.348 62.100 0.062 0.000 1.136 139 T CB -0.383 68.512 68.868 0.044 0.000 0.864 139 T HN 0.293 nan 8.240 nan 0.000 0.467 140 L N 0.005 121.263 121.223 0.059 0.000 1.989 140 L HA -0.142 4.198 4.340 0.000 0.000 0.211 140 L C 2.318 179.239 176.870 0.084 0.000 1.071 140 L CA 1.149 56.017 54.840 0.047 0.000 0.749 140 L CB -0.424 41.642 42.059 0.011 0.000 0.890 140 L HN 0.245 nan 8.230 nan 0.000 0.431 141 L N -0.967 120.324 121.223 0.114 0.000 2.027 141 L HA -0.173 4.167 4.340 0.000 0.000 0.206 141 L C 2.582 179.659 176.870 0.344 0.000 1.074 141 L CA 1.919 56.895 54.840 0.227 0.000 0.745 141 L CB -1.283 40.928 42.059 0.253 0.000 0.898 141 L HN 0.189 nan 8.230 nan 0.000 0.433 142 T N -1.245 113.453 114.554 0.239 0.000 2.652 142 T HA -0.211 4.139 4.350 0.000 0.000 0.267 142 T C 1.833 176.643 174.700 0.183 0.000 1.039 142 T CA 2.062 64.290 62.100 0.213 0.000 1.153 142 T CB -0.417 68.527 68.868 0.127 0.000 0.863 142 T HN 0.343 nan 8.240 nan 0.000 0.428 143 T N 1.744 116.378 114.554 0.134 0.000 2.759 143 T HA -0.067 4.283 4.350 0.000 0.000 0.269 143 T C 1.527 176.277 174.700 0.084 0.000 1.042 143 T CA 1.027 63.182 62.100 0.091 0.000 1.140 143 T CB -0.507 68.404 68.868 0.072 0.000 0.864 143 T HN 0.330 nan 8.240 nan 0.000 0.455 144 F N 1.366 121.276 119.950 -0.068 0.000 2.046 144 F HA -0.083 4.444 4.527 0.000 0.000 0.297 144 F C 1.693 177.344 175.800 -0.248 0.000 1.123 144 F CA 1.203 59.074 58.000 -0.214 0.000 1.199 144 F CB -0.620 38.147 39.000 -0.389 0.000 0.972 144 F HN 0.117 nan 8.300 nan 0.000 0.474 145 F N 0.779 120.705 119.950 -0.040 0.000 2.234 145 F HA -0.007 4.520 4.527 0.000 0.000 0.299 145 F C 2.606 178.327 175.800 -0.131 0.000 1.087 145 F CA 1.680 59.592 58.000 -0.146 0.000 1.340 145 F CB -1.468 37.540 39.000 0.013 0.000 1.031 145 F HN 0.002 nan 8.300 nan 0.000 0.500 146 K N 0.423 120.871 120.400 0.080 0.000 2.057 146 K HA -0.199 4.121 4.320 0.000 0.000 0.207 146 K C 1.781 178.358 176.600 -0.037 0.000 1.049 146 K CA 2.001 58.307 56.287 0.032 0.000 0.931 146 K CB -1.643 30.880 32.500 0.039 0.000 0.714 146 K HN 0.435 nan 8.250 nan 0.000 0.440 147 N N -0.133 118.507 118.700 -0.100 0.000 2.142 147 N HA 0.021 4.762 4.740 0.000 0.000 0.186 147 N C 1.834 177.239 175.510 -0.175 0.000 1.023 147 N CA 1.156 54.126 53.050 -0.134 0.000 0.852 147 N CB -0.124 38.268 38.487 -0.159 0.000 0.998 147 N HN 0.325 nan 8.380 nan 0.000 0.424 148 L N 0.825 121.878 121.223 -0.283 0.000 1.970 148 L HA -0.224 4.116 4.340 0.000 0.000 0.212 148 L C 2.349 179.157 176.870 -0.103 0.000 1.071 148 L CA 1.480 56.174 54.840 -0.243 0.000 0.751 148 L CB -0.357 41.523 42.059 -0.298 0.000 0.889 148 L HN 0.221 nan 8.230 nan 0.000 0.432 149 R N -0.203 120.266 120.500 -0.051 0.000 2.094 149 R HA -0.212 4.128 4.340 0.000 0.000 0.239 149 R C 2.342 178.626 176.300 -0.026 0.000 1.137 149 R CA 1.531 57.620 56.100 -0.018 0.000 0.943 149 R CB -0.796 29.507 30.300 0.005 0.000 0.850 149 R HN 0.410 nan 8.270 nan 0.000 0.433 150 A N 1.686 124.486 122.820 -0.033 0.000 1.917 150 A HA -0.173 4.147 4.320 0.000 0.000 0.219 150 A C 1.597 179.162 177.584 -0.032 0.000 1.182 150 A CA 1.573 53.593 52.037 -0.029 0.000 0.633 150 A CB -0.494 18.487 19.000 -0.031 0.000 0.819 150 A HN 0.313 nan 8.150 nan 0.000 0.448 151 N N -0.001 118.671 118.700 -0.046 0.000 2.421 151 N HA 0.060 4.800 4.740 0.000 0.000 0.201 151 N C -0.132 175.358 175.510 -0.033 0.000 1.198 151 N CA 0.482 53.507 53.050 -0.042 0.000 0.838 151 N CB 0.183 38.636 38.487 -0.057 0.000 1.011 151 N HN 0.579 nan 8.380 nan 0.000 0.463 152 K N 0.000 120.384 120.400 -0.027 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 152 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543