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 1gb9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAFNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.554 176.600 -0.076 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 1 K CB 0.000 32.318 32.500 -0.304 0.000 1.064 2 V N 5.053 124.918 119.914 -0.081 0.000 2.311 2 V HA 0.396 4.519 4.120 0.004 0.000 0.275 2 V C -0.307 175.793 176.094 0.010 0.000 1.022 2 V CA -0.569 61.749 62.300 0.030 0.000 0.830 2 V CB 0.179 32.020 31.823 0.029 0.000 1.012 2 V HN 0.557 nan 8.190 nan 0.000 0.452 3 F N 2.465 122.429 119.950 0.022 0.000 2.450 3 F HA 0.260 4.789 4.527 0.003 0.000 0.339 3 F C 1.162 176.950 175.800 -0.020 0.000 1.146 3 F CA 0.175 58.153 58.000 -0.037 0.000 1.267 3 F CB 0.648 39.571 39.000 -0.129 0.000 1.178 3 F HN 0.439 nan 8.300 nan 0.000 0.585 4 E N 1.615 121.896 120.200 0.136 0.000 2.283 4 E HA 0.189 4.542 4.350 0.004 0.000 0.271 4 E C 0.924 177.494 176.600 -0.050 0.000 1.031 4 E CA -0.636 55.807 56.400 0.072 0.000 0.868 4 E CB 1.435 31.159 29.700 0.040 0.000 1.094 4 E HN 0.555 nan 8.360 nan 0.000 0.401 5 R N 1.478 121.932 120.500 -0.076 0.000 2.171 5 R HA -0.261 4.082 4.340 0.004 0.000 0.232 5 R C 1.878 178.080 176.300 -0.164 0.000 1.116 5 R CA 2.619 58.593 56.100 -0.210 0.000 0.901 5 R CB -0.644 29.672 30.300 0.027 0.000 0.850 5 R HN 0.687 nan 8.270 nan 0.000 0.431 6 c N 0.575 119.144 118.600 -0.053 0.000 2.422 6 c HA -0.064 4.509 4.570 0.004 0.000 0.279 6 c C 2.596 176.669 174.090 -0.028 0.000 1.305 6 c CA 0.943 57.253 56.329 -0.031 0.000 1.757 6 c CB -1.025 41.483 42.510 -0.004 0.000 1.962 6 c HN 0.685 nan 8.230 nan 0.000 0.499 7 E N 0.628 120.826 120.200 -0.003 0.000 2.058 7 E HA -0.253 4.099 4.350 0.004 0.000 0.194 7 E C 2.057 178.692 176.600 0.058 0.000 0.997 7 E CA 1.271 57.706 56.400 0.058 0.000 0.801 7 E CB -0.214 29.552 29.700 0.111 0.000 0.746 7 E HN 0.525 nan 8.360 nan 0.000 0.450 8 L N 0.889 122.084 121.223 -0.047 0.000 2.056 8 L HA -0.050 4.293 4.340 0.004 0.000 0.207 8 L C 2.309 179.015 176.870 -0.272 0.000 1.078 8 L CA 2.130 56.759 54.840 -0.351 0.000 0.749 8 L CB -0.728 40.939 42.059 -0.653 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.293 122.421 122.820 -0.176 0.000 1.908 9 A HA -0.235 4.088 4.320 0.004 0.000 0.218 9 A C 2.435 179.982 177.584 -0.063 0.000 1.181 9 A CA 1.951 53.932 52.037 -0.092 0.000 0.627 9 A CB -0.554 18.425 19.000 -0.036 0.000 0.818 9 A HN 0.523 nan 8.150 nan 0.000 0.445 10 R N -1.165 119.307 120.500 -0.046 0.000 2.090 10 R HA -0.055 4.288 4.340 0.004 0.000 0.228 10 R C 2.254 178.531 176.300 -0.038 0.000 1.110 10 R CA 1.616 57.701 56.100 -0.026 0.000 0.973 10 R CB -0.651 29.645 30.300 -0.006 0.000 0.869 10 R HN 0.535 nan 8.270 nan 0.000 0.440 11 T N 1.808 116.330 114.554 -0.054 0.000 2.708 11 T HA -0.102 4.250 4.350 0.004 0.000 0.266 11 T C 1.906 176.538 174.700 -0.114 0.000 1.037 11 T CA 1.083 63.147 62.100 -0.060 0.000 1.146 11 T CB -0.152 68.685 68.868 -0.053 0.000 0.865 11 T HN 0.122 nan 8.240 nan 0.000 0.435 12 L N 0.545 121.669 121.223 -0.165 0.000 2.046 12 L HA -0.086 4.257 4.340 0.004 0.000 0.208 12 L C 2.716 179.510 176.870 -0.128 0.000 1.077 12 L CA 1.370 56.101 54.840 -0.181 0.000 0.747 12 L CB -0.467 41.480 42.059 -0.187 0.000 0.896 12 L HN 0.213 nan 8.230 nan 0.000 0.432 13 K N 0.395 120.752 120.400 -0.071 0.000 2.063 13 K HA -0.227 4.096 4.320 0.004 0.000 0.208 13 K C 2.305 178.885 176.600 -0.035 0.000 1.048 13 K CA 1.431 57.699 56.287 -0.032 0.000 0.928 13 K CB -0.016 32.481 32.500 -0.006 0.000 0.713 13 K HN 0.049 nan 8.250 nan 0.000 0.442 14 R N 0.202 120.679 120.500 -0.038 0.000 2.152 14 R HA -0.018 4.324 4.340 0.004 0.000 0.232 14 R C 1.727 178.001 176.300 -0.042 0.000 1.117 14 R CA 1.035 57.117 56.100 -0.029 0.000 0.981 14 R CB -0.015 30.272 30.300 -0.022 0.000 0.870 14 R HN 0.229 nan 8.270 nan 0.000 0.451 15 L N -0.742 120.437 121.223 -0.074 0.000 2.612 15 L HA 0.205 4.548 4.340 0.004 0.000 0.230 15 L C 0.894 177.694 176.870 -0.117 0.000 1.140 15 L CA 0.372 55.153 54.840 -0.098 0.000 0.896 15 L CB 0.467 42.445 42.059 -0.134 0.000 1.065 15 L HN 0.471 nan 8.230 nan 0.000 0.447 16 G N -0.542 108.211 108.800 -0.078 0.000 2.137 16 G HA2 -0.281 3.681 3.960 0.004 0.000 0.237 16 G HA3 -0.281 3.681 3.960 0.004 0.000 0.237 16 G C 0.801 175.675 174.900 -0.043 0.000 1.002 16 G CA 0.202 45.280 45.100 -0.038 0.000 0.702 16 G HN 0.136 nan 8.290 nan 0.000 0.515 17 M N 0.269 119.789 119.600 -0.134 0.000 2.506 17 M HA 0.117 4.599 4.480 0.004 0.000 0.260 17 M C 0.907 177.284 176.300 0.128 0.000 1.104 17 M CA 0.292 55.471 55.300 -0.203 0.000 1.112 17 M CB -0.472 31.762 32.600 -0.609 0.000 1.401 17 M HN 0.247 nan 8.290 nan 0.000 0.473 18 D N 1.397 121.868 120.400 0.119 0.000 2.346 18 D HA 0.235 4.877 4.640 0.004 0.000 0.267 18 D C 1.115 177.527 176.300 0.187 0.000 1.320 18 D CA 1.048 55.151 54.000 0.172 0.000 0.951 18 D CB 0.006 40.866 40.800 0.100 0.000 1.079 18 D HN 0.594 nan 8.370 nan 0.000 0.509 19 G N 3.800 112.740 108.800 0.232 0.000 2.141 19 G HA2 -0.334 3.628 3.960 0.004 0.000 0.242 19 G HA3 -0.334 3.628 3.960 0.004 0.000 0.242 19 G C 0.279 175.279 174.900 0.167 0.000 0.982 19 G CA 0.106 45.299 45.100 0.155 0.000 0.662 19 G HN 0.598 nan 8.290 nan 0.000 0.527 20 Y N 2.471 122.884 120.300 0.189 0.000 2.650 20 Y HA 0.339 4.892 4.550 0.004 0.000 0.331 20 Y C 1.477 177.458 175.900 0.136 0.000 1.165 20 Y CA 0.427 58.625 58.100 0.163 0.000 1.473 20 Y CB 0.342 38.920 38.460 0.197 0.000 1.224 20 Y HN 0.356 nan 8.280 nan 0.000 0.533 21 R N 4.103 124.307 120.500 -0.493 0.000 3.516 21 R HA -0.211 4.131 4.340 0.004 0.000 0.271 21 R C 1.035 177.249 176.300 -0.143 0.000 1.098 21 R CA 0.966 56.864 56.100 -0.337 0.000 0.732 21 R CB -2.269 27.832 30.300 -0.333 0.000 1.152 21 R HN 1.442 nan 8.270 nan 0.000 0.455 22 G N -0.641 108.106 108.800 -0.089 0.000 2.162 22 G HA2 -0.334 3.629 3.960 0.004 0.000 0.260 22 G HA3 -0.334 3.629 3.960 0.004 0.000 0.260 22 G C 0.282 175.146 174.900 -0.060 0.000 0.976 22 G CA 0.364 45.430 45.100 -0.058 0.000 0.655 22 G HN 0.427 nan 8.290 nan 0.000 0.533 23 I N 2.616 123.152 120.570 -0.058 0.000 2.312 23 I HA 0.382 4.555 4.170 0.004 0.000 0.291 23 I C 1.232 177.325 176.117 -0.041 0.000 1.031 23 I CA -0.150 61.038 61.300 -0.186 0.000 1.293 23 I CB 1.365 39.049 38.000 -0.527 0.000 1.403 23 I HN 0.327 nan 8.210 nan 0.000 0.484 24 S N 5.601 121.280 115.700 -0.035 0.000 2.584 24 S HA 0.074 4.547 4.470 0.004 0.000 0.270 24 S C 0.974 175.669 174.600 0.159 0.000 1.346 24 S CA -0.644 57.601 58.200 0.075 0.000 1.018 24 S CB 1.128 64.368 63.200 0.067 0.000 0.899 24 S HN 0.611 nan 8.310 nan 0.000 0.542 25 L N 2.285 123.647 121.223 0.232 0.000 2.079 25 L HA 0.031 4.374 4.340 0.004 0.000 0.210 25 L C 2.618 179.625 176.870 0.228 0.000 1.081 25 L CA 2.299 57.312 54.840 0.289 0.000 0.752 25 L CB -1.548 40.616 42.059 0.175 0.000 0.896 25 L HN 0.966 nan 8.230 nan 0.000 0.433 26 A N -0.751 122.171 122.820 0.169 0.000 1.972 26 A HA -0.216 4.106 4.320 0.004 0.000 0.219 26 A C 2.138 179.798 177.584 0.127 0.000 1.169 26 A CA 1.825 53.968 52.037 0.176 0.000 0.635 26 A CB -0.691 18.421 19.000 0.187 0.000 0.810 26 A HN 0.610 nan 8.150 nan 0.000 0.446 27 N N -1.070 117.686 118.700 0.095 0.000 2.142 27 N HA -0.164 4.578 4.740 0.004 0.000 0.186 27 N C 1.641 177.165 175.510 0.023 0.000 1.023 27 N CA 1.400 54.502 53.050 0.085 0.000 0.852 27 N CB -0.373 38.103 38.487 -0.019 0.000 0.998 27 N HN 0.778 nan 8.380 nan 0.000 0.424 28 W N 1.153 122.450 121.300 -0.005 0.000 2.363 28 W HA 0.006 4.668 4.660 0.003 0.000 0.296 28 W C 2.400 178.923 176.519 0.006 0.000 1.212 28 W CA 0.138 57.446 57.345 -0.063 0.000 1.260 28 W CB -0.091 29.328 29.460 -0.069 0.000 1.131 28 W HN 0.011 nan 8.180 nan 0.000 0.530 29 M N -0.902 118.826 119.600 0.214 0.000 2.132 29 M HA -0.179 4.304 4.480 0.004 0.000 0.263 29 M C 2.211 178.435 176.300 -0.125 0.000 1.065 29 M CA 1.186 56.542 55.300 0.093 0.000 1.122 29 M CB -1.909 30.750 32.600 0.098 0.000 1.365 29 M HN 0.187 nan 8.290 nan 0.000 0.411 30 c N 0.617 118.981 118.600 -0.394 0.000 2.425 30 c HA -0.135 4.437 4.570 0.004 0.000 0.277 30 c C 2.790 176.855 174.090 -0.041 0.000 1.280 30 c CA 0.690 56.656 56.329 -0.605 0.000 1.744 30 c CB -1.232 41.035 42.510 -0.405 0.000 1.989 30 c HN 0.509 nan 8.230 nan 0.000 0.491 31 L N 2.088 123.365 121.223 0.089 0.000 2.005 31 L HA 0.097 4.440 4.340 0.004 0.000 0.207 31 L C 2.687 179.628 176.870 0.118 0.000 1.072 31 L CA 2.665 57.578 54.840 0.122 0.000 0.744 31 L CB -1.077 40.959 42.059 -0.037 0.000 0.895 31 L HN 0.318 nan 8.230 nan 0.000 0.433 32 A N -0.619 122.313 122.820 0.187 0.000 1.933 32 A HA -0.264 4.059 4.320 0.004 0.000 0.218 32 A C 2.329 179.898 177.584 -0.026 0.000 1.175 32 A CA 2.006 54.117 52.037 0.122 0.000 0.628 32 A CB -0.635 18.442 19.000 0.128 0.000 0.814 32 A HN 0.477 nan 8.150 nan 0.000 0.444 33 K N -0.776 119.544 120.400 -0.134 0.000 1.985 33 K HA -0.176 4.146 4.320 0.004 0.000 0.210 33 K C 1.602 177.855 176.600 -0.579 0.000 1.047 33 K CA 2.022 57.909 56.287 -0.667 0.000 0.932 33 K CB -0.603 31.560 32.500 -0.561 0.000 0.716 33 K HN 0.623 nan 8.250 nan 0.000 0.439 34 W N 1.185 122.415 121.300 -0.118 0.000 2.467 34 W HA -0.001 4.660 4.660 0.002 0.000 0.275 34 W C 2.125 178.627 176.519 -0.028 0.000 1.239 34 W CA 0.422 57.732 57.345 -0.060 0.000 1.266 34 W CB 0.143 29.585 29.460 -0.031 0.000 1.112 34 W HN 0.141 nan 8.180 nan 0.000 0.576 35 E N -0.334 119.957 120.200 0.152 0.000 2.072 35 E HA -0.124 4.228 4.350 0.004 0.000 0.190 35 E C 1.873 178.513 176.600 0.066 0.000 0.982 35 E CA 1.861 58.341 56.400 0.133 0.000 0.803 35 E CB -0.451 29.324 29.700 0.125 0.000 0.755 35 E HN 0.328 nan 8.360 nan 0.000 0.453 36 S N -2.562 113.127 115.700 -0.018 0.000 2.820 36 S HA 0.327 4.799 4.470 0.004 0.000 0.265 36 S C 1.169 175.702 174.600 -0.112 0.000 1.043 36 S CA 0.424 58.602 58.200 -0.037 0.000 1.245 36 S CB 0.858 64.051 63.200 -0.012 0.000 1.187 36 S HN 0.243 nan 8.310 nan 0.000 0.673 37 G N 1.559 110.198 108.800 -0.269 0.000 2.221 37 G HA2 -0.335 3.628 3.960 0.004 0.000 0.265 37 G HA3 -0.335 3.628 3.960 0.004 0.000 0.265 37 G C 0.270 174.998 174.900 -0.287 0.000 1.041 37 G CA 0.126 44.979 45.100 -0.413 0.000 0.807 37 G HN 1.091 nan 8.290 nan 0.000 0.502 38 Y N -3.100 117.161 120.300 -0.065 0.000 4.032 38 Y HA -0.244 4.309 4.550 0.006 0.000 0.230 38 Y C 0.928 176.859 175.900 0.053 0.000 1.202 38 Y CA 0.374 58.456 58.100 -0.030 0.000 1.878 38 Y CB -1.742 36.737 38.460 0.032 0.000 1.586 38 Y HN 0.560 nan 8.280 nan 0.000 0.673 39 N N 1.180 119.948 118.700 0.113 0.000 2.444 39 N HA 0.203 4.946 4.740 0.004 0.000 0.262 39 N C 0.850 176.402 175.510 0.069 0.000 0.974 39 N CA 0.246 53.350 53.050 0.091 0.000 0.933 39 N CB 1.330 39.840 38.487 0.040 0.000 1.137 39 N HN 0.225 nan 8.380 nan 0.000 0.498 40 T N 0.949 115.561 114.554 0.097 0.000 2.995 40 T HA 0.031 4.383 4.350 0.004 0.000 0.269 40 T C 1.182 175.925 174.700 0.071 0.000 1.091 40 T CA 0.912 63.058 62.100 0.076 0.000 1.128 40 T CB 0.022 68.956 68.868 0.111 0.000 0.891 40 T HN 0.447 nan 8.240 nan 0.000 0.492 41 R N 1.023 121.560 120.500 0.062 0.000 2.388 41 R HA 0.528 4.871 4.340 0.004 0.000 0.247 41 R C 0.685 177.026 176.300 0.067 0.000 0.931 41 R CA -0.121 56.020 56.100 0.068 0.000 1.082 41 R CB 0.160 30.489 30.300 0.049 0.000 1.135 41 R HN 0.451 nan 8.270 nan 0.000 0.525 42 A N 1.494 124.350 122.820 0.060 0.000 2.498 42 A HA 0.228 4.551 4.320 0.004 0.000 0.239 42 A C 0.339 177.952 177.584 0.047 0.000 1.068 42 A CA 0.411 52.476 52.037 0.047 0.000 0.766 42 A CB 0.245 19.269 19.000 0.040 0.000 1.003 42 A HN 0.264 nan 8.150 nan 0.000 0.497 43 T N -0.259 114.303 114.554 0.013 0.000 2.894 43 T HA 0.613 4.966 4.350 0.004 0.000 0.309 43 T C -0.936 173.742 174.700 -0.038 0.000 1.208 43 T CA -0.879 61.188 62.100 -0.056 0.000 1.016 43 T CB 1.574 70.395 68.868 -0.079 0.000 1.192 43 T HN 0.753 nan 8.240 nan 0.000 0.491 44 N N 0.477 119.134 118.700 -0.071 0.000 2.549 44 N HA 0.312 5.054 4.740 0.004 0.000 0.290 44 N C -1.838 173.678 175.510 0.010 0.000 1.122 44 N CA -0.667 52.381 53.050 -0.003 0.000 0.885 44 N CB 1.265 39.763 38.487 0.019 0.000 1.455 44 N HN 0.831 nan 8.380 nan 0.000 0.521 45 Y N 3.059 123.316 120.300 -0.072 0.000 2.319 45 Y HA 0.413 4.965 4.550 0.003 0.000 0.328 45 Y C -0.393 175.494 175.900 -0.023 0.000 1.133 45 Y CA -0.363 57.703 58.100 -0.058 0.000 1.265 45 Y CB 0.742 39.177 38.460 -0.042 0.000 1.218 45 Y HN 0.469 nan 8.280 nan 0.000 0.508 46 N N 5.884 124.184 118.700 -0.667 0.000 2.699 46 N HA 0.197 4.940 4.740 0.004 0.000 0.232 46 N C 0.341 175.353 175.510 -0.829 0.000 1.027 46 N CA 0.234 52.972 53.050 -0.519 0.000 0.920 46 N CB 1.693 40.025 38.487 -0.259 0.000 1.148 46 N HN 0.888 nan 8.380 nan 0.000 0.509 47 A N 1.943 124.352 122.820 -0.684 0.000 1.978 47 A HA -0.109 4.214 4.320 0.004 0.000 0.220 47 A C 2.088 179.550 177.584 -0.202 0.000 1.170 47 A CA 1.985 53.784 52.037 -0.396 0.000 0.636 47 A CB -0.595 18.369 19.000 -0.060 0.000 0.810 47 A HN 0.606 nan 8.150 nan 0.000 0.448 48 G N 0.276 108.974 108.800 -0.170 0.000 2.418 48 G HA2 -0.208 3.754 3.960 0.004 0.000 0.217 48 G HA3 -0.208 3.754 3.960 0.004 0.000 0.217 48 G C 1.037 175.887 174.900 -0.085 0.000 1.158 48 G CA 1.443 46.488 45.100 -0.092 0.000 0.771 48 G HN 0.715 nan 8.290 nan 0.000 0.545 49 D N -1.700 118.627 120.400 -0.123 0.000 2.540 49 D HA 0.053 4.696 4.640 0.004 0.000 0.229 49 D C 0.963 177.206 176.300 -0.096 0.000 1.250 49 D CA -0.437 53.510 54.000 -0.088 0.000 0.817 49 D CB -0.244 40.517 40.800 -0.065 0.000 1.060 49 D HN 0.302 nan 8.370 nan 0.000 0.508 50 R N -0.043 120.370 120.500 -0.145 0.000 3.878 50 R HA -0.148 4.194 4.340 0.004 0.000 0.330 50 R C 0.073 176.389 176.300 0.028 0.000 1.186 50 R CA 1.053 57.139 56.100 -0.022 0.000 0.885 50 R CB -2.992 27.350 30.300 0.070 0.000 1.377 50 R HN 0.497 nan 8.270 nan 0.000 0.523 51 S N -0.647 114.999 115.700 -0.089 0.000 2.722 51 S HA 0.732 5.204 4.470 0.004 0.000 0.292 51 S C 0.087 174.701 174.600 0.023 0.000 1.135 51 S CA -0.491 57.709 58.200 0.001 0.000 1.003 51 S CB 2.785 65.968 63.200 -0.029 0.000 1.067 51 S HN 0.115 nan 8.310 nan 0.000 0.546 52 T N 1.479 116.086 114.554 0.088 0.000 2.912 52 T HA 0.467 4.820 4.350 0.004 0.000 0.299 52 T C -1.760 172.866 174.700 -0.123 0.000 1.052 52 T CA -0.712 61.359 62.100 -0.048 0.000 0.996 52 T CB 1.430 70.202 68.868 -0.161 0.000 1.070 52 T HN 0.638 nan 8.240 nan 0.000 0.465 53 D N 1.723 122.029 120.400 -0.157 0.000 2.177 53 D HA 0.405 5.048 4.640 0.004 0.000 0.247 53 D C -0.875 175.331 176.300 -0.157 0.000 1.063 53 D CA 0.026 54.030 54.000 0.006 0.000 0.867 53 D CB 1.186 42.042 40.800 0.093 0.000 1.168 53 D HN 0.426 nan 8.370 nan 0.000 0.445 54 Y N 0.137 120.541 120.300 0.174 0.000 2.425 54 Y HA 0.484 5.038 4.550 0.006 0.000 0.344 54 Y C 1.141 177.124 175.900 0.139 0.000 0.969 54 Y CA -0.381 57.806 58.100 0.144 0.000 1.052 54 Y CB 2.155 40.697 38.460 0.137 0.000 1.215 54 Y HN 0.650 nan 8.280 nan 0.000 0.451 55 G N 2.003 110.956 108.800 0.255 0.000 2.645 55 G HA2 -0.321 3.642 3.960 0.004 0.000 0.239 55 G HA3 -0.321 3.642 3.960 0.004 0.000 0.239 55 G C 0.708 175.644 174.900 0.059 0.000 1.331 55 G CA 0.069 45.256 45.100 0.146 0.000 0.890 55 G HN 0.880 nan 8.290 nan 0.000 0.572 56 I N -0.496 120.029 120.570 -0.074 0.000 2.454 56 I HA 0.021 4.194 4.170 0.004 0.000 0.254 56 I C 1.982 177.897 176.117 -0.337 0.000 1.156 56 I CA 1.754 62.896 61.300 -0.262 0.000 1.433 56 I CB -0.149 37.576 38.000 -0.458 0.000 1.082 56 I HN 0.404 nan 8.210 nan 0.000 0.432 57 F N 0.058 120.041 119.950 0.054 0.000 2.678 57 F HA 0.199 4.728 4.527 0.005 0.000 0.305 57 F C 0.596 176.512 175.800 0.195 0.000 1.090 57 F CA -0.498 57.508 58.000 0.011 0.000 1.272 57 F CB 0.310 39.304 39.000 -0.011 0.000 1.060 57 F HN -0.055 nan 8.300 nan 0.000 0.576 58 Q N 1.374 121.375 119.800 0.334 0.000 2.443 58 Q HA -0.204 4.139 4.340 0.004 0.000 0.337 58 Q C -0.294 175.978 176.000 0.453 0.000 1.401 58 Q CA 0.647 56.650 55.803 0.334 0.000 0.943 58 Q CB -1.830 27.072 28.738 0.272 0.000 1.177 58 Q HN 0.524 nan 8.270 nan 0.000 0.394 59 I N 1.111 121.963 120.570 0.469 0.000 2.496 59 I HA 0.049 4.222 4.170 0.004 0.000 0.285 59 I C 1.299 177.675 176.117 0.433 0.000 1.080 59 I CA 0.083 61.634 61.300 0.418 0.000 1.404 59 I CB 0.539 38.749 38.000 0.350 0.000 1.403 59 I HN 0.168 nan 8.210 nan 0.000 0.539 60 N N 3.760 122.725 118.700 0.441 0.000 2.514 60 N HA 0.017 4.760 4.740 0.004 0.000 0.277 60 N C 0.981 176.757 175.510 0.442 0.000 1.126 60 N CA -0.110 53.197 53.050 0.428 0.000 0.978 60 N CB 1.293 40.002 38.487 0.370 0.000 1.106 60 N HN 0.708 nan 8.380 nan 0.000 0.461 61 S N 3.292 119.197 115.700 0.341 0.000 2.515 61 S HA -0.099 4.373 4.470 0.004 0.000 0.231 61 S C 1.729 176.341 174.600 0.019 0.000 0.987 61 S CA 0.350 58.691 58.200 0.235 0.000 0.936 61 S CB -0.026 63.361 63.200 0.312 0.000 0.766 61 S HN 0.706 nan 8.310 nan 0.000 0.528 62 R N -0.001 120.432 120.500 -0.111 0.000 2.120 62 R HA -0.050 4.293 4.340 0.004 0.000 0.234 62 R C 0.885 176.786 176.300 -0.665 0.000 1.123 62 R CA 1.655 57.458 56.100 -0.496 0.000 0.975 62 R CB -0.132 29.700 30.300 -0.780 0.000 0.866 62 R HN 0.631 nan 8.270 nan 0.000 0.446 63 Y N -4.139 116.065 120.300 -0.161 0.000 2.435 63 Y HA 0.189 4.741 4.550 0.004 0.000 0.270 63 Y C 0.908 176.435 175.900 -0.623 0.000 1.093 63 Y CA -0.745 57.090 58.100 -0.441 0.000 1.226 63 Y CB 0.057 37.990 38.460 -0.878 0.000 1.289 63 Y HN 0.003 nan 8.280 nan 0.000 0.529 64 W N 0.038 121.448 121.300 0.184 0.000 2.735 64 W HA 0.322 4.984 4.660 0.004 0.000 0.264 64 W C 0.523 177.065 176.519 0.039 0.000 1.233 64 W CA 0.020 57.424 57.345 0.098 0.000 1.408 64 W CB 0.284 29.807 29.460 0.105 0.000 1.038 64 W HN 0.003 nan 8.180 nan 0.000 0.603 65 c N -0.522 118.207 118.600 0.214 0.000 3.080 65 c HA 0.671 5.243 4.570 0.004 0.000 0.307 65 c C -0.619 173.482 174.090 0.020 0.000 1.311 65 c CA -1.342 55.039 56.329 0.088 0.000 1.533 65 c CB 0.994 43.530 42.510 0.044 0.000 1.970 65 c HN 0.159 nan 8.230 nan 0.000 0.467 66 N N 0.919 119.608 118.700 -0.017 0.000 2.425 66 N HA 0.470 5.212 4.740 0.004 0.000 0.268 66 N C 0.084 175.561 175.510 -0.054 0.000 0.991 66 N CA -0.093 52.941 53.050 -0.027 0.000 0.931 66 N CB 1.051 39.531 38.487 -0.011 0.000 1.130 66 N HN 0.854 nan 8.380 nan 0.000 0.493 67 D N 2.013 122.397 120.400 -0.025 0.000 2.469 67 D HA 0.193 4.835 4.640 0.004 0.000 0.213 67 D C 1.172 177.482 176.300 0.017 0.000 1.135 67 D CA 0.231 54.228 54.000 -0.005 0.000 0.834 67 D CB -0.356 40.501 40.800 0.094 0.000 1.009 67 D HN 0.679 nan 8.370 nan 0.000 0.507 68 G N 1.978 110.777 108.800 -0.001 0.000 2.228 68 G HA2 -0.425 3.538 3.960 0.004 0.000 0.270 68 G HA3 -0.425 3.538 3.960 0.004 0.000 0.270 68 G C 0.907 175.806 174.900 -0.002 0.000 0.976 68 G CA 0.990 46.086 45.100 -0.006 0.000 0.636 68 G HN 0.627 nan 8.290 nan 0.000 0.542 69 K N -0.442 119.969 120.400 0.019 0.000 2.413 69 K HA 0.369 4.692 4.320 0.004 0.000 0.204 69 K C -0.031 176.586 176.600 0.027 0.000 1.041 69 K CA 0.259 56.559 56.287 0.023 0.000 1.082 69 K CB 0.546 33.068 32.500 0.036 0.000 0.871 69 K HN 0.182 nan 8.250 nan 0.000 0.535 70 T N 3.779 118.335 114.554 0.003 0.000 2.743 70 T HA 0.304 4.657 4.350 0.004 0.000 0.292 70 T C -2.639 172.004 174.700 -0.095 0.000 0.972 70 T CA -1.614 60.471 62.100 -0.026 0.000 0.967 70 T CB 1.422 70.270 68.868 -0.034 0.000 0.926 70 T HN 0.007 nan 8.240 nan 0.000 0.459 71 P HA 0.204 nan 4.420 nan 0.000 0.264 71 P C 1.037 178.216 177.300 -0.201 0.000 1.193 71 P CA 0.451 63.481 63.100 -0.117 0.000 0.763 71 P CB 0.215 31.869 31.700 -0.077 0.000 0.810 72 G N 2.176 110.840 108.800 -0.226 0.000 2.361 72 G HA2 -0.147 3.816 3.960 0.004 0.000 0.294 72 G HA3 -0.147 3.816 3.960 0.004 0.000 0.294 72 G C 0.548 175.036 174.900 -0.686 0.000 1.004 72 G CA 0.187 45.074 45.100 -0.354 0.000 0.870 72 G HN 0.835 nan 8.290 nan 0.000 0.510 73 A N -1.108 121.351 122.820 -0.602 0.000 2.280 73 A HA 0.885 5.207 4.320 0.004 0.000 0.268 73 A C 0.032 177.047 177.584 -0.949 0.000 1.111 73 A CA -0.109 51.502 52.037 -0.710 0.000 0.814 73 A CB 0.687 19.472 19.000 -0.358 0.000 1.093 73 A HN 0.648 nan 8.150 nan 0.000 0.498 74 F N -1.130 118.722 119.950 -0.164 0.000 2.631 74 F HA 0.498 5.027 4.527 0.004 0.000 0.328 74 F C 0.426 176.137 175.800 -0.148 0.000 1.067 74 F CA -0.760 57.160 58.000 -0.134 0.000 0.969 74 F CB 1.791 40.712 39.000 -0.130 0.000 1.332 74 F HN 0.482 nan 8.300 nan 0.000 0.490 75 N N 0.499 119.216 118.700 0.028 0.000 2.765 75 N HA 0.336 5.079 4.740 0.004 0.000 0.277 75 N C 0.217 175.547 175.510 -0.300 0.000 1.750 75 N CA -0.007 52.994 53.050 -0.082 0.000 0.827 75 N CB 0.983 39.441 38.487 -0.049 0.000 1.200 75 N HN 0.689 nan 8.380 nan 0.000 0.494 76 A N 0.123 122.829 122.820 -0.191 0.000 1.978 76 A HA -0.119 4.204 4.320 0.004 0.000 0.220 76 A C 1.885 179.411 177.584 -0.096 0.000 1.170 76 A CA 1.288 53.213 52.037 -0.187 0.000 0.636 76 A CB -0.489 18.433 19.000 -0.132 0.000 0.810 76 A HN 0.638 nan 8.150 nan 0.000 0.448 77 c N -1.893 116.746 118.600 0.064 0.000 2.562 77 c HA 0.228 4.801 4.570 0.004 0.000 0.266 77 c C 0.635 174.787 174.090 0.103 0.000 1.382 77 c CA 0.055 56.460 56.329 0.127 0.000 1.742 77 c CB -2.024 40.601 42.510 0.192 0.000 1.812 77 c HN 0.784 nan 8.230 nan 0.000 0.559 78 H N -0.605 118.531 119.070 0.110 0.000 2.592 78 H HA -0.140 4.418 4.556 0.005 0.000 0.323 78 H C -0.477 174.885 175.328 0.056 0.000 1.117 78 H CA 0.407 56.498 56.048 0.072 0.000 1.120 78 H CB -1.487 28.310 29.762 0.059 0.000 1.561 78 H HN 0.475 nan 8.280 nan 0.000 0.409 79 L N -0.231 121.054 121.223 0.104 0.000 2.424 79 L HA 0.426 4.768 4.340 0.004 0.000 0.258 79 L C 0.195 177.079 176.870 0.022 0.000 0.995 79 L CA -0.936 53.944 54.840 0.066 0.000 0.821 79 L CB 2.193 44.288 42.059 0.060 0.000 1.383 79 L HN 0.241 nan 8.230 nan 0.000 0.410 80 S N -0.372 115.326 115.700 -0.002 0.000 2.565 80 S HA 0.089 4.562 4.470 0.004 0.000 0.276 80 S C 1.076 175.609 174.600 -0.111 0.000 1.326 80 S CA -0.637 57.536 58.200 -0.046 0.000 1.045 80 S CB 1.053 64.231 63.200 -0.036 0.000 0.918 80 S HN 0.712 nan 8.310 nan 0.000 0.505 81 c N 3.459 121.917 118.600 -0.236 0.000 2.419 81 c HA -0.025 4.547 4.570 0.004 0.000 0.283 81 c C 3.034 176.882 174.090 -0.403 0.000 1.373 81 c CA 1.036 57.058 56.329 -0.512 0.000 1.781 81 c CB -1.942 39.842 42.510 -1.211 0.000 1.886 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.120 116.692 115.700 -0.214 0.000 2.400 82 S HA -0.137 4.335 4.470 0.004 0.000 0.232 82 S C 2.009 176.588 174.600 -0.035 0.000 1.025 82 S CA 1.493 59.644 58.200 -0.082 0.000 0.993 82 S CB -0.250 62.928 63.200 -0.037 0.000 0.808 82 S HN 0.643 nan 8.310 nan 0.000 0.478 83 A N 0.973 123.771 122.820 -0.036 0.000 2.070 83 A HA 0.138 4.461 4.320 0.004 0.000 0.220 83 A C 1.893 179.490 177.584 0.021 0.000 1.159 83 A CA 1.042 53.080 52.037 0.000 0.000 0.656 83 A CB -0.544 18.462 19.000 0.009 0.000 0.800 83 A HN 0.618 nan 8.150 nan 0.000 0.453 84 L N -0.949 120.285 121.223 0.018 0.000 2.612 84 L HA 0.176 4.519 4.340 0.004 0.000 0.230 84 L C 0.925 177.858 176.870 0.104 0.000 1.140 84 L CA 0.068 54.954 54.840 0.077 0.000 0.896 84 L CB -0.079 42.055 42.059 0.124 0.000 1.065 84 L HN 0.310 nan 8.230 nan 0.000 0.447 85 L N -0.824 120.448 121.223 0.082 0.000 2.857 85 L HA 0.223 4.566 4.340 0.004 0.000 0.249 85 L C 0.507 177.414 176.870 0.062 0.000 1.172 85 L CA -0.117 54.781 54.840 0.097 0.000 0.980 85 L CB 0.226 42.356 42.059 0.119 0.000 1.299 85 L HN 0.278 nan 8.230 nan 0.000 0.535 86 Q N 0.068 119.898 119.800 0.050 0.000 2.312 86 Q HA 0.040 4.382 4.340 0.004 0.000 0.236 86 Q C 0.170 176.195 176.000 0.042 0.000 0.965 86 Q CA -0.452 55.373 55.803 0.037 0.000 0.894 86 Q CB 1.451 30.208 28.738 0.032 0.000 1.225 86 Q HN 0.019 nan 8.270 nan 0.000 0.478 87 D N 0.304 120.716 120.400 0.020 0.000 2.144 87 D HA -0.110 4.533 4.640 0.004 0.000 0.200 87 D C 0.221 176.553 176.300 0.053 0.000 0.978 87 D CA 0.944 54.943 54.000 -0.001 0.000 0.833 87 D CB 0.063 40.828 40.800 -0.058 0.000 0.961 87 D HN 0.365 nan 8.370 nan 0.000 0.470 88 N N 1.235 119.963 118.700 0.047 0.000 2.442 88 N HA 0.002 4.745 4.740 0.004 0.000 0.265 88 N C 0.907 176.462 175.510 0.075 0.000 1.138 88 N CA -0.060 53.031 53.050 0.067 0.000 0.956 88 N CB 0.757 39.264 38.487 0.034 0.000 1.067 88 N HN 0.145 nan 8.380 nan 0.000 0.474 89 I N 1.424 122.050 120.570 0.094 0.000 3.735 89 I HA 0.173 4.345 4.170 0.004 0.000 0.310 89 I C 1.577 177.692 176.117 -0.003 0.000 1.270 89 I CA -0.264 61.052 61.300 0.027 0.000 1.207 89 I CB -0.006 37.958 38.000 -0.060 0.000 1.013 89 I HN 0.331 nan 8.210 nan 0.000 0.452 90 A N 2.086 124.907 122.820 0.002 0.000 1.892 90 A HA -0.236 4.087 4.320 0.004 0.000 0.218 90 A C 1.930 179.506 177.584 -0.014 0.000 1.188 90 A CA 2.353 54.379 52.037 -0.019 0.000 0.631 90 A CB -0.647 18.346 19.000 -0.011 0.000 0.822 90 A HN 0.487 nan 8.150 nan 0.000 0.447 91 D N -0.165 120.240 120.400 0.009 0.000 2.144 91 D HA -0.033 4.610 4.640 0.004 0.000 0.199 91 D C 2.215 178.539 176.300 0.040 0.000 0.984 91 D CA 1.487 55.500 54.000 0.022 0.000 0.834 91 D CB -0.439 40.379 40.800 0.031 0.000 0.955 91 D HN 0.442 nan 8.370 nan 0.000 0.465 92 A N 0.532 123.388 122.820 0.060 0.000 1.930 92 A HA -0.106 4.217 4.320 0.004 0.000 0.217 92 A C 2.516 180.187 177.584 0.145 0.000 1.175 92 A CA 0.946 53.062 52.037 0.133 0.000 0.627 92 A CB -0.629 18.442 19.000 0.119 0.000 0.815 92 A HN 0.138 nan 8.150 nan 0.000 0.443 93 V N -0.200 119.742 119.914 0.046 0.000 2.358 93 V HA -0.227 3.895 4.120 0.004 0.000 0.246 93 V C 3.060 179.034 176.094 -0.201 0.000 1.047 93 V CA 1.858 64.092 62.300 -0.109 0.000 1.035 93 V CB -1.092 30.628 31.823 -0.170 0.000 0.658 93 V HN 0.612 nan 8.190 nan 0.000 0.452 94 A N -1.215 121.535 122.820 -0.116 0.000 1.908 94 A HA -0.303 4.020 4.320 0.004 0.000 0.218 94 A C 2.418 179.958 177.584 -0.073 0.000 1.181 94 A CA 2.216 54.190 52.037 -0.106 0.000 0.627 94 A CB -1.221 17.757 19.000 -0.037 0.000 0.818 94 A HN 0.602 nan 8.150 nan 0.000 0.445 95 c N -0.864 117.727 118.600 -0.014 0.000 2.446 95 c HA 0.145 4.717 4.570 0.004 0.000 0.277 95 c C 3.196 177.252 174.090 -0.056 0.000 1.275 95 c CA 1.071 57.413 56.329 0.021 0.000 1.727 95 c CB -1.323 41.240 42.510 0.089 0.000 2.010 95 c HN 0.679 nan 8.230 nan 0.000 0.486 96 A N 0.197 122.970 122.820 -0.079 0.000 1.940 96 A HA -0.202 4.121 4.320 0.004 0.000 0.219 96 A C 2.194 179.734 177.584 -0.074 0.000 1.176 96 A CA 1.911 53.884 52.037 -0.107 0.000 0.631 96 A CB -0.551 18.090 19.000 -0.597 0.000 0.814 96 A HN 0.769 nan 8.150 nan 0.000 0.446 97 K N -1.020 119.239 120.400 -0.235 0.000 2.057 97 K HA -0.145 4.177 4.320 0.004 0.000 0.206 97 K C 2.323 178.948 176.600 0.042 0.000 1.050 97 K CA 1.379 57.528 56.287 -0.230 0.000 0.935 97 K CB -0.145 31.948 32.500 -0.677 0.000 0.715 97 K HN 0.326 nan 8.250 nan 0.000 0.439 98 R N 1.452 121.952 120.500 -0.000 0.000 2.091 98 R HA -0.129 4.214 4.340 0.004 0.000 0.238 98 R C 1.838 178.149 176.300 0.019 0.000 1.136 98 R CA 1.513 57.660 56.100 0.079 0.000 0.959 98 R CB -0.878 29.501 30.300 0.130 0.000 0.856 98 R HN -0.010 nan 8.270 nan 0.000 0.437 99 V N 0.619 120.368 119.914 -0.275 0.000 2.287 99 V HA -0.241 3.882 4.120 0.004 0.000 0.248 99 V C 2.307 178.251 176.094 -0.250 0.000 1.053 99 V CA 1.896 63.778 62.300 -0.698 0.000 1.027 99 V CB -0.751 30.423 31.823 -1.082 0.000 0.646 99 V HN 0.463 nan 8.190 nan 0.000 0.447 100 V N -1.463 118.438 119.914 -0.022 0.000 3.141 100 V HA -0.034 4.088 4.120 0.004 0.000 0.265 100 V C 2.196 178.335 176.094 0.075 0.000 1.126 100 V CA 1.270 63.605 62.300 0.058 0.000 1.141 100 V CB -0.998 30.945 31.823 0.199 0.000 0.743 100 V HN 0.417 nan 8.190 nan 0.000 0.492 101 R N 0.434 121.004 120.500 0.116 0.000 2.235 101 R HA 0.059 4.401 4.340 0.004 0.000 0.213 101 R C 0.322 176.654 176.300 0.054 0.000 1.059 101 R CA 0.591 56.748 56.100 0.095 0.000 0.997 101 R CB -0.172 30.208 30.300 0.134 0.000 0.884 101 R HN 0.550 nan 8.270 nan 0.000 0.462 102 D N 0.018 120.453 120.400 0.058 0.000 2.377 102 D HA 0.044 4.687 4.640 0.004 0.000 0.245 102 D C -1.190 175.106 176.300 -0.005 0.000 1.196 102 D CA -1.817 52.209 54.000 0.044 0.000 0.962 102 D CB 0.510 41.372 40.800 0.103 0.000 1.127 102 D HN -0.137 nan 8.370 nan 0.000 0.471 103 P HA -0.238 nan 4.420 nan 0.000 0.216 103 P C 0.932 178.203 177.300 -0.047 0.000 1.157 103 P CA 1.593 64.674 63.100 -0.033 0.000 0.880 103 P CB 0.292 31.972 31.700 -0.034 0.000 0.791 104 Q N -0.686 119.081 119.800 -0.054 0.000 2.170 104 Q HA 0.016 4.358 4.340 0.004 0.000 0.203 104 Q C 1.543 177.476 176.000 -0.110 0.000 0.976 104 Q CA 0.947 56.707 55.803 -0.070 0.000 0.858 104 Q CB -0.535 28.158 28.738 -0.074 0.000 0.907 104 Q HN 0.352 nan 8.270 nan 0.000 0.433 105 G N 1.108 109.839 108.800 -0.116 0.000 2.547 105 G HA2 -0.374 3.588 3.960 0.004 0.000 0.271 105 G HA3 -0.374 3.588 3.960 0.004 0.000 0.271 105 G C 0.494 175.265 174.900 -0.215 0.000 1.209 105 G CA 0.119 45.127 45.100 -0.153 0.000 0.959 105 G HN 0.334 nan 8.290 nan 0.000 0.563 106 I N 1.759 122.096 120.570 -0.390 0.000 2.530 106 I HA -0.022 4.151 4.170 0.004 0.000 0.257 106 I C 2.604 178.483 176.117 -0.397 0.000 1.179 106 I CA 1.900 62.857 61.300 -0.571 0.000 1.440 106 I CB -0.259 36.957 38.000 -1.306 0.000 1.087 106 I HN 0.485 nan 8.210 nan 0.000 0.440 107 R N 0.103 120.424 120.500 -0.299 0.000 2.328 107 R HA 0.012 4.354 4.340 0.004 0.000 0.207 107 R C 2.225 178.542 176.300 0.027 0.000 1.056 107 R CA 0.731 56.827 56.100 -0.007 0.000 1.016 107 R CB -0.406 29.911 30.300 0.027 0.000 0.872 107 R HN 0.442 nan 8.270 nan 0.000 0.471 108 A N 0.740 123.496 122.820 -0.107 0.000 1.978 108 A HA -0.132 4.190 4.320 0.004 0.000 0.220 108 A C 0.380 177.843 177.584 -0.201 0.000 1.170 108 A CA 0.654 52.537 52.037 -0.256 0.000 0.636 108 A CB -0.190 18.445 19.000 -0.608 0.000 0.810 108 A HN 0.293 nan 8.150 nan 0.000 0.448 109 W N 0.214 121.528 121.300 0.023 0.000 2.358 109 W HA 0.367 5.029 4.660 0.004 0.000 0.307 109 W C 0.681 177.289 176.519 0.149 0.000 1.203 109 W CA -0.722 56.681 57.345 0.097 0.000 1.279 109 W CB 0.982 30.510 29.460 0.114 0.000 1.264 109 W HN 0.001 nan 8.180 nan 0.000 0.474 110 V N 3.783 123.873 119.914 0.293 0.000 2.490 110 V HA -0.311 3.812 4.120 0.004 0.000 0.250 110 V C 2.317 178.534 176.094 0.205 0.000 1.061 110 V CA 2.353 64.779 62.300 0.211 0.000 1.064 110 V CB -1.012 30.891 31.823 0.133 0.000 0.670 110 V HN 0.725 nan 8.190 nan 0.000 0.461 111 A N -0.793 122.177 122.820 0.250 0.000 1.978 111 A HA -0.291 4.031 4.320 0.004 0.000 0.220 111 A C 1.935 179.603 177.584 0.140 0.000 1.170 111 A CA 1.979 54.119 52.037 0.172 0.000 0.636 111 A CB -0.845 18.291 19.000 0.227 0.000 0.810 111 A HN 0.753 nan 8.150 nan 0.000 0.448 112 W N 0.681 122.034 121.300 0.089 0.000 2.379 112 W HA -0.157 4.505 4.660 0.005 0.000 0.307 112 W C 2.385 178.897 176.519 -0.012 0.000 1.200 112 W CA 1.930 59.289 57.345 0.024 0.000 1.297 112 W CB -0.141 29.343 29.460 0.040 0.000 1.140 112 W HN 0.249 nan 8.180 nan 0.000 0.507 113 R N -0.054 120.548 120.500 0.170 0.000 2.081 113 R HA -0.185 4.158 4.340 0.004 0.000 0.235 113 R C 1.877 178.056 176.300 -0.202 0.000 1.131 113 R CA 1.734 57.811 56.100 -0.038 0.000 0.960 113 R CB -0.844 29.531 30.300 0.124 0.000 0.856 113 R HN 0.223 nan 8.270 nan 0.000 0.436 114 N N 0.309 118.923 118.700 -0.143 0.000 2.106 114 N HA -0.104 4.639 4.740 0.004 0.000 0.188 114 N C 1.439 176.750 175.510 -0.333 0.000 1.029 114 N CA 1.222 54.153 53.050 -0.200 0.000 0.848 114 N CB -0.002 38.391 38.487 -0.157 0.000 1.007 114 N HN 0.158 nan 8.380 nan 0.000 0.423 115 R N -1.026 119.217 120.500 -0.428 0.000 2.437 115 R HA 0.330 4.673 4.340 0.004 0.000 0.257 115 R C 0.777 176.809 176.300 -0.448 0.000 0.927 115 R CA 0.109 55.856 56.100 -0.588 0.000 1.078 115 R CB 0.144 29.736 30.300 -1.180 0.000 1.161 115 R HN 0.291 nan 8.270 nan 0.000 0.529 116 c N -0.449 117.802 118.600 -0.582 0.000 3.054 116 c HA 0.176 4.748 4.570 0.004 0.000 0.527 116 c C 1.190 174.756 174.090 -0.875 0.000 1.347 116 c CA -0.426 55.501 56.329 -0.670 0.000 2.453 116 c CB 0.158 42.149 42.510 -0.865 0.000 3.406 116 c HN 0.369 nan 8.230 nan 0.000 0.562 117 Q N 2.287 121.304 119.800 -1.306 0.000 2.263 117 Q HA 0.027 4.369 4.340 0.004 0.000 0.289 117 Q C 0.033 175.773 176.000 -0.434 0.000 1.061 117 Q CA 0.964 56.132 55.803 -1.058 0.000 0.927 117 Q CB -0.165 28.066 28.738 -0.846 0.000 1.154 117 Q HN 0.667 nan 8.270 nan 0.000 0.378 118 N N 1.721 120.278 118.700 -0.239 0.000 2.714 118 N HA -0.225 4.518 4.740 0.004 0.000 0.250 118 N C -0.972 174.471 175.510 -0.112 0.000 1.117 118 N CA 0.426 53.404 53.050 -0.121 0.000 0.719 118 N CB -0.325 38.103 38.487 -0.099 0.000 1.081 118 N HN 0.541 nan 8.380 nan 0.000 0.557 119 R N 0.586 121.008 120.500 -0.129 0.000 2.856 119 R HA 0.285 4.627 4.340 0.004 0.000 0.258 119 R C -0.464 175.830 176.300 -0.010 0.000 1.066 119 R CA -0.706 55.348 56.100 -0.076 0.000 1.045 119 R CB 0.674 30.918 30.300 -0.093 0.000 1.178 119 R HN -0.008 nan 8.270 nan 0.000 0.499 120 D N 1.870 122.281 120.400 0.019 0.000 2.393 120 D HA 0.084 4.727 4.640 0.004 0.000 0.232 120 D C 0.728 177.090 176.300 0.102 0.000 1.192 120 D CA -0.232 53.795 54.000 0.045 0.000 0.882 120 D CB 0.800 41.615 40.800 0.025 0.000 1.038 120 D HN 0.342 nan 8.370 nan 0.000 0.499 121 V N 1.900 121.907 119.914 0.155 0.000 3.444 121 V HA 0.241 4.364 4.120 0.004 0.000 0.308 121 V C 1.883 178.147 176.094 0.283 0.000 1.371 121 V CA -0.176 62.318 62.300 0.324 0.000 1.141 121 V CB -0.365 31.658 31.823 0.333 0.000 1.037 121 V HN 0.285 nan 8.190 nan 0.000 0.433 122 R N 1.934 122.519 120.500 0.142 0.000 2.117 122 R HA -0.245 4.097 4.340 0.004 0.000 0.243 122 R C 2.405 178.754 176.300 0.081 0.000 1.143 122 R CA 2.371 58.532 56.100 0.103 0.000 0.968 122 R CB -0.429 29.905 30.300 0.057 0.000 0.863 122 R HN 0.887 nan 8.270 nan 0.000 0.444 123 Q N -0.422 119.382 119.800 0.006 0.000 2.234 123 Q HA -0.210 4.133 4.340 0.004 0.000 0.206 123 Q C 1.197 177.138 176.000 -0.099 0.000 0.980 123 Q CA 1.660 57.408 55.803 -0.092 0.000 0.869 123 Q CB -0.455 28.159 28.738 -0.206 0.000 0.912 123 Q HN 0.430 nan 8.270 nan 0.000 0.436 124 Y N 1.068 121.417 120.300 0.081 0.000 2.352 124 Y HA -0.083 4.469 4.550 0.003 0.000 0.292 124 Y C 2.191 178.128 175.900 0.063 0.000 1.136 124 Y CA 1.212 59.369 58.100 0.094 0.000 1.227 124 Y CB 0.309 38.848 38.460 0.131 0.000 0.991 124 Y HN 0.248 nan 8.280 nan 0.000 0.545 125 V N -3.606 116.420 119.914 0.187 0.000 3.528 125 V HA 0.212 4.335 4.120 0.004 0.000 0.294 125 V C 0.279 176.414 176.094 0.068 0.000 1.404 125 V CA -0.363 62.006 62.300 0.115 0.000 1.065 125 V CB -0.163 31.727 31.823 0.112 0.000 0.904 125 V HN -0.065 nan 8.190 nan 0.000 0.435 126 Q N 1.956 121.788 119.800 0.054 0.000 2.300 126 Q HA 0.407 4.749 4.340 0.004 0.000 0.280 126 Q C 1.450 177.464 176.000 0.023 0.000 1.033 126 Q CA 1.330 57.152 55.803 0.031 0.000 0.903 126 Q CB 0.527 29.275 28.738 0.017 0.000 1.195 126 Q HN 0.969 nan 8.270 nan 0.000 0.386 127 G N 1.772 110.584 108.800 0.020 0.000 2.184 127 G HA2 -0.331 3.631 3.960 0.004 0.000 0.264 127 G HA3 -0.331 3.631 3.960 0.004 0.000 0.264 127 G C 0.795 175.704 174.900 0.015 0.000 0.975 127 G CA 0.272 45.381 45.100 0.015 0.000 0.642 127 G HN 0.664 nan 8.290 nan 0.000 0.536 128 c N 0.581 119.192 118.600 0.020 0.000 2.562 128 c HA 0.522 5.095 4.570 0.004 0.000 0.266 128 c C 2.360 176.458 174.090 0.014 0.000 1.382 128 c CA 0.666 57.004 56.329 0.015 0.000 1.742 128 c CB -0.987 41.532 42.510 0.016 0.000 1.812 128 c HN 2.085 nan 8.230 nan 0.000 0.559 129 G N 1.114 109.924 108.800 0.017 0.000 2.160 129 G HA2 -0.164 3.798 3.960 0.004 0.000 0.244 129 G HA3 -0.164 3.798 3.960 0.004 0.000 0.244 129 G C 0.062 174.973 174.900 0.018 0.000 1.022 129 G CA 0.584 45.694 45.100 0.016 0.000 0.741 129 G HN 0.903 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556