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 1tay_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRAWcNDGKT PGAVNAcHLS 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 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 1 K CB 0.000 32.380 32.500 -0.201 0.000 1.064 2 V N 4.845 124.744 119.914 -0.024 0.000 2.328 2 V HA 0.422 4.545 4.120 0.005 0.000 0.278 2 V C -0.246 175.878 176.094 0.051 0.000 1.021 2 V CA -0.589 61.754 62.300 0.073 0.000 0.838 2 V CB 0.304 32.158 31.823 0.052 0.000 0.999 2 V HN 0.554 nan 8.190 nan 0.000 0.447 3 F N 2.468 122.424 119.950 0.009 0.000 2.450 3 F HA 0.279 4.808 4.527 0.004 0.000 0.339 3 F C 1.176 176.952 175.800 -0.040 0.000 1.146 3 F CA -0.030 57.942 58.000 -0.047 0.000 1.267 3 F CB 0.544 39.468 39.000 -0.127 0.000 1.178 3 F HN 0.463 nan 8.300 nan 0.000 0.585 4 E N 1.388 121.649 120.200 0.101 0.000 2.319 4 E HA 0.177 4.530 4.350 0.005 0.000 0.268 4 E C 0.993 177.546 176.600 -0.079 0.000 1.050 4 E CA -0.618 55.805 56.400 0.038 0.000 0.878 4 E CB 1.304 31.013 29.700 0.014 0.000 1.066 4 E HN 0.547 nan 8.360 nan 0.000 0.406 5 R N 1.390 121.812 120.500 -0.131 0.000 2.115 5 R HA -0.214 4.129 4.340 0.005 0.000 0.239 5 R C 1.849 178.037 176.300 -0.187 0.000 1.133 5 R CA 2.277 58.204 56.100 -0.287 0.000 0.935 5 R CB -0.417 29.858 30.300 -0.042 0.000 0.853 5 R HN 0.631 nan 8.270 nan 0.000 0.433 6 c N 0.479 119.037 118.600 -0.070 0.000 2.446 6 c HA -0.007 4.566 4.570 0.005 0.000 0.279 6 c C 2.510 176.584 174.090 -0.027 0.000 1.366 6 c CA 0.559 56.866 56.329 -0.038 0.000 1.763 6 c CB -0.761 41.742 42.510 -0.011 0.000 1.929 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 0.710 120.907 120.200 -0.004 0.000 2.058 7 E HA -0.249 4.104 4.350 0.005 0.000 0.194 7 E C 2.045 178.701 176.600 0.093 0.000 0.997 7 E CA 1.197 57.632 56.400 0.057 0.000 0.801 7 E CB -0.178 29.573 29.700 0.085 0.000 0.746 7 E HN 0.513 nan 8.360 nan 0.000 0.450 8 L N 0.799 122.026 121.223 0.007 0.000 2.056 8 L HA -0.032 4.310 4.340 0.005 0.000 0.207 8 L C 2.273 179.024 176.870 -0.198 0.000 1.078 8 L CA 2.048 56.742 54.840 -0.245 0.000 0.749 8 L CB -0.685 41.031 42.059 -0.570 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.279 122.460 122.820 -0.136 0.000 1.883 9 A HA -0.231 4.091 4.320 0.005 0.000 0.217 9 A C 2.437 179.997 177.584 -0.041 0.000 1.186 9 A CA 1.913 53.909 52.037 -0.068 0.000 0.624 9 A CB -0.554 18.430 19.000 -0.027 0.000 0.822 9 A HN 0.501 nan 8.150 nan 0.000 0.444 10 R N -1.094 119.391 120.500 -0.026 0.000 2.092 10 R HA -0.070 4.273 4.340 0.005 0.000 0.231 10 R C 2.252 178.541 176.300 -0.018 0.000 1.119 10 R CA 1.694 57.788 56.100 -0.011 0.000 0.970 10 R CB -0.672 29.629 30.300 0.002 0.000 0.864 10 R HN 0.546 nan 8.270 nan 0.000 0.440 11 T N 1.694 116.235 114.554 -0.021 0.000 2.746 11 T HA -0.078 4.275 4.350 0.005 0.000 0.267 11 T C 1.886 176.538 174.700 -0.080 0.000 1.039 11 T CA 0.982 63.067 62.100 -0.025 0.000 1.142 11 T CB -0.108 68.768 68.868 0.013 0.000 0.866 11 T HN 0.132 nan 8.240 nan 0.000 0.444 12 L N 0.691 121.841 121.223 -0.121 0.000 2.093 12 L HA -0.063 4.280 4.340 0.005 0.000 0.208 12 L C 2.769 179.574 176.870 -0.108 0.000 1.085 12 L CA 1.215 55.966 54.840 -0.148 0.000 0.755 12 L CB -0.484 41.482 42.059 -0.155 0.000 0.904 12 L HN 0.221 nan 8.230 nan 0.000 0.435 13 K N 0.641 121.007 120.400 -0.056 0.000 2.002 13 K HA -0.204 4.119 4.320 0.005 0.000 0.209 13 K C 2.278 178.861 176.600 -0.028 0.000 1.048 13 K CA 1.426 57.699 56.287 -0.023 0.000 0.930 13 K CB -0.039 32.459 32.500 -0.003 0.000 0.714 13 K HN 0.188 nan 8.250 nan 0.000 0.438 14 R N 0.345 120.827 120.500 -0.030 0.000 2.127 14 R HA -0.081 4.262 4.340 0.005 0.000 0.238 14 R C 2.115 178.392 176.300 -0.039 0.000 1.134 14 R CA 1.186 57.271 56.100 -0.025 0.000 0.975 14 R CB -0.204 30.085 30.300 -0.019 0.000 0.865 14 R HN 0.279 nan 8.270 nan 0.000 0.447 15 L N -0.336 120.846 121.223 -0.068 0.000 2.627 15 L HA 0.130 4.473 4.340 0.005 0.000 0.233 15 L C 0.940 177.740 176.870 -0.118 0.000 1.144 15 L CA 0.363 55.145 54.840 -0.096 0.000 0.892 15 L CB 0.227 42.210 42.059 -0.127 0.000 1.039 15 L HN 0.457 nan 8.230 nan 0.000 0.442 16 G N -0.675 108.078 108.800 -0.079 0.000 2.132 16 G HA2 -0.271 3.692 3.960 0.005 0.000 0.228 16 G HA3 -0.271 3.692 3.960 0.005 0.000 0.228 16 G C 0.769 175.644 174.900 -0.041 0.000 1.000 16 G CA 0.151 45.229 45.100 -0.036 0.000 0.693 16 G HN 0.136 nan 8.290 nan 0.000 0.515 17 M N 0.228 119.750 119.600 -0.130 0.000 2.506 17 M HA 0.134 4.617 4.480 0.005 0.000 0.260 17 M C 0.836 177.213 176.300 0.128 0.000 1.104 17 M CA 0.342 55.528 55.300 -0.190 0.000 1.112 17 M CB -0.501 31.737 32.600 -0.604 0.000 1.401 17 M HN 0.253 nan 8.290 nan 0.000 0.473 18 D N 1.023 121.499 120.400 0.126 0.000 2.346 18 D HA 0.328 4.970 4.640 0.005 0.000 0.260 18 D C 1.143 177.555 176.300 0.186 0.000 1.252 18 D CA 1.139 55.248 54.000 0.182 0.000 0.895 18 D CB 0.227 41.094 40.800 0.111 0.000 1.097 18 D HN 0.551 nan 8.370 nan 0.000 0.489 19 G N 3.605 112.535 108.800 0.217 0.000 2.159 19 G HA2 -0.327 3.635 3.960 0.005 0.000 0.256 19 G HA3 -0.327 3.635 3.960 0.005 0.000 0.256 19 G C 0.234 175.227 174.900 0.156 0.000 0.977 19 G CA 0.168 45.353 45.100 0.142 0.000 0.652 19 G HN 0.593 nan 8.290 nan 0.000 0.531 20 Y N 1.066 121.472 120.300 0.176 0.000 2.569 20 Y HA 0.389 4.942 4.550 0.005 0.000 0.332 20 Y C 1.361 177.340 175.900 0.133 0.000 1.120 20 Y CA 0.361 58.552 58.100 0.151 0.000 1.416 20 Y CB 0.400 38.968 38.460 0.180 0.000 1.210 20 Y HN 0.344 nan 8.280 nan 0.000 0.528 21 R N 4.269 124.490 120.500 -0.464 0.000 3.516 21 R HA -0.207 4.135 4.340 0.005 0.000 0.271 21 R C 0.840 177.067 176.300 -0.123 0.000 1.098 21 R CA 0.988 56.915 56.100 -0.289 0.000 0.732 21 R CB -1.760 28.395 30.300 -0.240 0.000 1.152 21 R HN 1.439 nan 8.270 nan 0.000 0.455 22 G N -1.514 107.239 108.800 -0.079 0.000 2.148 22 G HA2 -0.323 3.640 3.960 0.005 0.000 0.254 22 G HA3 -0.323 3.640 3.960 0.005 0.000 0.254 22 G C 0.281 175.151 174.900 -0.051 0.000 0.981 22 G CA 0.227 45.297 45.100 -0.051 0.000 0.670 22 G HN 0.427 nan 8.290 nan 0.000 0.528 23 I N 2.369 122.915 120.570 -0.040 0.000 2.321 23 I HA 0.384 4.557 4.170 0.005 0.000 0.291 23 I C 1.171 177.279 176.117 -0.016 0.000 0.998 23 I CA -0.324 60.878 61.300 -0.162 0.000 1.227 23 I CB 1.536 39.253 38.000 -0.472 0.000 1.368 23 I HN 0.320 nan 8.210 nan 0.000 0.466 24 S N 5.974 121.668 115.700 -0.010 0.000 2.584 24 S HA 0.207 4.679 4.470 0.005 0.000 0.270 24 S C 1.213 175.929 174.600 0.193 0.000 1.346 24 S CA -0.643 57.614 58.200 0.096 0.000 1.018 24 S CB 1.162 64.413 63.200 0.085 0.000 0.899 24 S HN 0.652 nan 8.310 nan 0.000 0.542 25 L N 1.199 122.573 121.223 0.252 0.000 2.042 25 L HA -0.171 4.171 4.340 0.005 0.000 0.210 25 L C 2.932 179.949 176.870 0.245 0.000 1.076 25 L CA 1.857 56.875 54.840 0.296 0.000 0.749 25 L CB -1.115 41.050 42.059 0.176 0.000 0.893 25 L HN 1.002 nan 8.230 nan 0.000 0.432 26 A N -0.312 122.623 122.820 0.191 0.000 1.978 26 A HA -0.230 4.093 4.320 0.005 0.000 0.220 26 A C 1.970 179.669 177.584 0.190 0.000 1.170 26 A CA 1.823 53.989 52.037 0.214 0.000 0.636 26 A CB -0.524 18.602 19.000 0.211 0.000 0.810 26 A HN 0.498 nan 8.150 nan 0.000 0.448 27 N N -1.178 117.606 118.700 0.140 0.000 2.216 27 N HA -0.149 4.594 4.740 0.005 0.000 0.183 27 N C 1.587 177.119 175.510 0.037 0.000 1.017 27 N CA 1.281 54.400 53.050 0.116 0.000 0.861 27 N CB -0.367 38.118 38.487 -0.004 0.000 0.986 27 N HN 0.777 nan 8.380 nan 0.000 0.428 28 W N 1.057 122.365 121.300 0.013 0.000 2.388 28 W HA 0.037 4.699 4.660 0.004 0.000 0.294 28 W C 2.358 178.892 176.519 0.025 0.000 1.212 28 W CA 0.142 57.463 57.345 -0.039 0.000 1.271 28 W CB -0.081 29.349 29.460 -0.049 0.000 1.126 28 W HN -0.001 nan 8.180 nan 0.000 0.535 29 M N -0.946 118.797 119.600 0.239 0.000 2.132 29 M HA -0.173 4.309 4.480 0.005 0.000 0.263 29 M C 2.209 178.470 176.300 -0.064 0.000 1.065 29 M CA 1.135 56.514 55.300 0.132 0.000 1.122 29 M CB -1.883 30.804 32.600 0.146 0.000 1.365 29 M HN 0.170 nan 8.290 nan 0.000 0.411 30 c N 0.757 119.181 118.600 -0.294 0.000 2.413 30 c HA -0.172 4.401 4.570 0.005 0.000 0.276 30 c C 2.822 176.880 174.090 -0.054 0.000 1.248 30 c CA 0.939 56.939 56.329 -0.549 0.000 1.742 30 c CB -1.252 41.067 42.510 -0.317 0.000 2.017 30 c HN 0.519 nan 8.230 nan 0.000 0.481 31 L N 2.091 123.371 121.223 0.096 0.000 1.976 31 L HA 0.042 4.385 4.340 0.005 0.000 0.209 31 L C 2.683 179.587 176.870 0.058 0.000 1.071 31 L CA 2.779 57.681 54.840 0.102 0.000 0.746 31 L CB -1.129 40.909 42.059 -0.034 0.000 0.890 31 L HN 0.337 nan 8.230 nan 0.000 0.432 32 A N -0.606 122.283 122.820 0.114 0.000 1.940 32 A HA -0.277 4.046 4.320 0.005 0.000 0.219 32 A C 2.327 179.818 177.584 -0.156 0.000 1.176 32 A CA 2.063 54.112 52.037 0.020 0.000 0.631 32 A CB -0.674 18.351 19.000 0.041 0.000 0.814 32 A HN 0.508 nan 8.150 nan 0.000 0.446 33 K N -0.754 119.465 120.400 -0.302 0.000 2.009 33 K HA -0.180 4.143 4.320 0.005 0.000 0.210 33 K C 1.583 177.719 176.600 -0.773 0.000 1.049 33 K CA 2.049 57.822 56.287 -0.855 0.000 0.929 33 K CB -0.624 31.374 32.500 -0.836 0.000 0.714 33 K HN 0.639 nan 8.250 nan 0.000 0.440 34 W N 0.928 122.129 121.300 -0.165 0.000 2.584 34 W HA 0.042 4.703 4.660 0.002 0.000 0.264 34 W C 2.075 178.557 176.519 -0.061 0.000 1.264 34 W CA 0.110 57.397 57.345 -0.096 0.000 1.306 34 W CB 0.237 29.658 29.460 -0.066 0.000 1.110 34 W HN 0.118 nan 8.180 nan 0.000 0.606 35 E N -0.237 120.009 120.200 0.076 0.000 2.046 35 E HA -0.119 4.234 4.350 0.005 0.000 0.190 35 E C 2.030 178.640 176.600 0.017 0.000 0.982 35 E CA 1.861 58.306 56.400 0.075 0.000 0.800 35 E CB -0.449 29.288 29.700 0.061 0.000 0.756 35 E HN 0.313 nan 8.360 nan 0.000 0.449 36 S N -2.506 113.150 115.700 -0.074 0.000 2.728 36 S HA 0.308 4.780 4.470 0.005 0.000 0.257 36 S C 1.336 175.844 174.600 -0.153 0.000 1.060 36 S CA 0.511 58.663 58.200 -0.079 0.000 1.126 36 S CB 0.994 64.157 63.200 -0.062 0.000 1.099 36 S HN 0.241 nan 8.310 nan 0.000 0.617 37 G N 1.392 109.997 108.800 -0.326 0.000 2.198 37 G HA2 -0.294 3.668 3.960 0.005 0.000 0.260 37 G HA3 -0.294 3.668 3.960 0.005 0.000 0.260 37 G C 0.221 174.904 174.900 -0.363 0.000 1.025 37 G CA 0.089 44.903 45.100 -0.476 0.000 0.769 37 G HN 0.966 nan 8.290 nan 0.000 0.507 38 Y N -3.030 117.201 120.300 -0.116 0.000 3.790 38 Y HA -0.181 4.372 4.550 0.006 0.000 0.226 38 Y C 0.683 176.586 175.900 0.005 0.000 1.257 38 Y CA 0.391 58.435 58.100 -0.093 0.000 1.765 38 Y CB -2.251 36.191 38.460 -0.030 0.000 1.552 38 Y HN 0.729 nan 8.280 nan 0.000 0.650 39 N N 0.641 119.383 118.700 0.070 0.000 2.446 39 N HA 0.328 5.071 4.740 0.005 0.000 0.265 39 N C 0.924 176.467 175.510 0.055 0.000 0.975 39 N CA 0.218 53.313 53.050 0.076 0.000 0.928 39 N CB 1.211 39.716 38.487 0.029 0.000 1.160 39 N HN 0.216 nan 8.380 nan 0.000 0.495 40 T N 1.166 115.776 114.554 0.094 0.000 3.007 40 T HA -0.031 4.322 4.350 0.005 0.000 0.270 40 T C 1.173 175.914 174.700 0.068 0.000 1.107 40 T CA 0.965 63.108 62.100 0.071 0.000 1.118 40 T CB -0.055 68.883 68.868 0.117 0.000 0.889 40 T HN 0.508 nan 8.240 nan 0.000 0.506 41 R N 1.156 121.693 120.500 0.061 0.000 2.300 41 R HA 0.498 4.840 4.340 0.005 0.000 0.199 41 R C 1.086 177.422 176.300 0.061 0.000 0.920 41 R CA 0.177 56.315 56.100 0.063 0.000 1.046 41 R CB -0.026 30.301 30.300 0.044 0.000 0.984 41 R HN 0.427 nan 8.270 nan 0.000 0.493 42 A N 1.992 124.841 122.820 0.049 0.000 2.546 42 A HA 0.150 4.473 4.320 0.005 0.000 0.243 42 A C 0.403 178.004 177.584 0.029 0.000 1.063 42 A CA 0.428 52.485 52.037 0.034 0.000 0.757 42 A CB 0.003 19.017 19.000 0.025 0.000 0.991 42 A HN 0.299 nan 8.150 nan 0.000 0.503 43 T N 0.047 114.595 114.554 -0.010 0.000 2.900 43 T HA 0.625 4.977 4.350 0.005 0.000 0.295 43 T C -0.836 173.826 174.700 -0.063 0.000 1.044 43 T CA -0.899 61.139 62.100 -0.103 0.000 0.995 43 T CB 1.590 70.363 68.868 -0.158 0.000 1.072 43 T HN 0.683 nan 8.240 nan 0.000 0.473 44 N N 0.816 119.468 118.700 -0.080 0.000 2.480 44 N HA 0.394 5.137 4.740 0.005 0.000 0.289 44 N C -1.952 173.572 175.510 0.023 0.000 1.073 44 N CA -0.704 52.344 53.050 -0.004 0.000 0.885 44 N CB 1.294 39.791 38.487 0.017 0.000 1.421 44 N HN 0.756 nan 8.380 nan 0.000 0.503 45 Y N 3.091 123.351 120.300 -0.067 0.000 2.308 45 Y HA 0.491 5.043 4.550 0.003 0.000 0.329 45 Y C -0.681 175.208 175.900 -0.018 0.000 1.111 45 Y CA -0.741 57.328 58.100 -0.051 0.000 1.179 45 Y CB 0.888 39.325 38.460 -0.037 0.000 1.201 45 Y HN 0.489 nan 8.280 nan 0.000 0.483 46 N N 5.497 123.816 118.700 -0.636 0.000 2.609 46 N HA 0.276 5.018 4.740 0.005 0.000 0.234 46 N C 0.374 175.403 175.510 -0.801 0.000 1.001 46 N CA 0.254 53.010 53.050 -0.490 0.000 0.926 46 N CB 1.707 40.039 38.487 -0.258 0.000 1.130 46 N HN 0.875 nan 8.380 nan 0.000 0.510 47 A N 2.052 124.505 122.820 -0.612 0.000 1.933 47 A HA -0.078 4.245 4.320 0.005 0.000 0.218 47 A C 2.056 179.521 177.584 -0.200 0.000 1.175 47 A CA 1.964 53.770 52.037 -0.386 0.000 0.628 47 A CB -0.637 18.323 19.000 -0.067 0.000 0.814 47 A HN 0.599 nan 8.150 nan 0.000 0.444 48 G N 0.247 108.952 108.800 -0.158 0.000 2.418 48 G HA2 -0.223 3.740 3.960 0.005 0.000 0.217 48 G HA3 -0.223 3.740 3.960 0.005 0.000 0.217 48 G C 1.129 175.979 174.900 -0.085 0.000 1.158 48 G CA 1.435 46.481 45.100 -0.090 0.000 0.771 48 G HN 0.709 nan 8.290 nan 0.000 0.545 49 D N -1.319 119.009 120.400 -0.119 0.000 2.469 49 D HA 0.044 4.687 4.640 0.005 0.000 0.213 49 D C 0.845 177.100 176.300 -0.074 0.000 1.135 49 D CA -0.456 53.497 54.000 -0.079 0.000 0.834 49 D CB -0.120 40.640 40.800 -0.067 0.000 1.009 49 D HN 0.237 nan 8.370 nan 0.000 0.507 50 R N 0.164 120.581 120.500 -0.138 0.000 3.531 50 R HA -0.135 4.208 4.340 0.005 0.000 0.280 50 R C -0.303 176.024 176.300 0.046 0.000 1.130 50 R CA 0.900 56.982 56.100 -0.029 0.000 0.757 50 R CB -2.637 27.716 30.300 0.089 0.000 1.218 50 R HN 0.497 nan 8.270 nan 0.000 0.454 51 S N -1.740 113.917 115.700 -0.071 0.000 2.689 51 S HA 0.798 5.270 4.470 0.005 0.000 0.306 51 S C -0.027 174.612 174.600 0.065 0.000 1.104 51 S CA -0.691 57.539 58.200 0.049 0.000 0.973 51 S CB 2.934 66.146 63.200 0.019 0.000 1.121 51 S HN 0.078 nan 8.310 nan 0.000 0.523 52 T N 1.424 116.061 114.554 0.138 0.000 2.900 52 T HA 0.524 4.877 4.350 0.005 0.000 0.295 52 T C -1.766 172.908 174.700 -0.043 0.000 1.044 52 T CA -0.726 61.385 62.100 0.017 0.000 0.995 52 T CB 1.428 70.250 68.868 -0.077 0.000 1.072 52 T HN 0.634 nan 8.240 nan 0.000 0.473 53 D N 1.615 121.947 120.400 -0.113 0.000 2.193 53 D HA 0.382 5.024 4.640 0.005 0.000 0.244 53 D C -0.967 175.261 176.300 -0.119 0.000 1.064 53 D CA -0.068 53.948 54.000 0.028 0.000 0.845 53 D CB 1.302 42.162 40.800 0.100 0.000 1.148 53 D HN 0.430 nan 8.370 nan 0.000 0.464 54 Y N 0.389 120.789 120.300 0.166 0.000 2.376 54 Y HA 0.494 5.047 4.550 0.006 0.000 0.340 54 Y C 1.158 177.136 175.900 0.130 0.000 0.965 54 Y CA -0.301 57.880 58.100 0.135 0.000 1.078 54 Y CB 2.122 40.657 38.460 0.125 0.000 1.193 54 Y HN 0.653 nan 8.280 nan 0.000 0.452 55 G N 1.977 110.915 108.800 0.231 0.000 2.681 55 G HA2 -0.303 3.660 3.960 0.005 0.000 0.220 55 G HA3 -0.303 3.660 3.960 0.005 0.000 0.220 55 G C 0.607 175.530 174.900 0.038 0.000 1.353 55 G CA -0.064 45.115 45.100 0.131 0.000 0.872 55 G HN 0.860 nan 8.290 nan 0.000 0.557 56 I N -0.927 119.584 120.570 -0.099 0.000 2.423 56 I HA -0.001 4.172 4.170 0.005 0.000 0.254 56 I C 2.003 177.897 176.117 -0.371 0.000 1.151 56 I CA 1.802 62.929 61.300 -0.288 0.000 1.421 56 I CB -0.146 37.557 38.000 -0.496 0.000 1.079 56 I HN 0.379 nan 8.210 nan 0.000 0.431 57 F N 0.704 120.669 119.950 0.024 0.000 2.727 57 F HA 0.209 4.739 4.527 0.005 0.000 0.302 57 F C 0.775 176.673 175.800 0.162 0.000 1.097 57 F CA -0.433 57.562 58.000 -0.009 0.000 1.330 57 F CB -0.282 38.724 39.000 0.011 0.000 1.084 57 F HN 0.006 nan 8.300 nan 0.000 0.578 58 Q N 1.098 121.088 119.800 0.317 0.000 2.447 58 Q HA -0.215 4.128 4.340 0.005 0.000 0.348 58 Q C -0.260 176.028 176.000 0.480 0.000 1.421 58 Q CA 0.628 56.631 55.803 0.334 0.000 0.978 58 Q CB -1.814 27.085 28.738 0.267 0.000 1.191 58 Q HN 0.444 nan 8.270 nan 0.000 0.371 59 I N 1.004 121.858 120.570 0.473 0.000 2.441 59 I HA 0.118 4.291 4.170 0.005 0.000 0.287 59 I C 1.260 177.636 176.117 0.431 0.000 1.049 59 I CA -0.183 61.386 61.300 0.449 0.000 1.381 59 I CB 0.767 38.992 38.000 0.375 0.000 1.409 59 I HN 0.183 nan 8.210 nan 0.000 0.523 60 N N 3.474 122.433 118.700 0.430 0.000 2.530 60 N HA 0.023 4.766 4.740 0.005 0.000 0.277 60 N C 0.890 176.585 175.510 0.308 0.000 1.168 60 N CA -0.078 53.173 53.050 0.336 0.000 0.979 60 N CB 1.319 39.948 38.487 0.236 0.000 1.141 60 N HN 0.697 nan 8.380 nan 0.000 0.459 61 S N 2.847 118.709 115.700 0.270 0.000 2.562 61 S HA -0.014 4.459 4.470 0.005 0.000 0.221 61 S C 1.641 176.285 174.600 0.073 0.000 0.975 61 S CA 0.126 58.453 58.200 0.212 0.000 0.918 61 S CB 0.186 63.572 63.200 0.310 0.000 0.772 61 S HN 0.665 nan 8.310 nan 0.000 0.531 62 R N 1.251 121.759 120.500 0.012 0.000 2.052 62 R HA 0.245 4.587 4.340 0.005 0.000 0.224 62 R C 2.337 178.515 176.300 -0.204 0.000 1.149 62 R CA 1.127 57.182 56.100 -0.074 0.000 0.962 62 R CB -0.615 29.638 30.300 -0.079 0.000 0.856 62 R HN 0.428 nan 8.270 nan 0.000 0.433 63 A N -0.900 121.699 122.820 -0.369 0.000 2.030 63 A HA -0.004 4.318 4.320 0.005 0.000 0.215 63 A C 1.287 178.353 177.584 -0.863 0.000 1.164 63 A CA 0.460 52.026 52.037 -0.785 0.000 0.697 63 A CB -0.329 17.905 19.000 -1.277 0.000 0.827 63 A HN 0.558 nan 8.150 nan 0.000 0.457 64 W N -1.015 120.267 121.300 -0.030 0.000 3.298 64 W HA 0.217 4.880 4.660 0.004 0.000 0.239 64 W C 0.943 177.440 176.519 -0.037 0.000 1.082 64 W CA 0.189 57.514 57.345 -0.035 0.000 1.711 64 W CB -0.110 29.346 29.460 -0.006 0.000 0.944 64 W HN 0.361 nan 8.180 nan 0.000 0.712 65 c N 0.339 119.052 118.600 0.190 0.000 2.562 65 c HA 0.706 5.279 4.570 0.005 0.000 0.332 65 c C -0.328 173.769 174.090 0.011 0.000 1.201 65 c CA -1.155 55.220 56.329 0.077 0.000 1.803 65 c CB 0.822 43.364 42.510 0.053 0.000 2.328 65 c HN 0.235 nan 8.230 nan 0.000 0.500 66 N N 1.000 119.684 118.700 -0.027 0.000 2.425 66 N HA 0.413 5.156 4.740 0.005 0.000 0.268 66 N C 0.149 175.629 175.510 -0.050 0.000 0.991 66 N CA -0.106 52.927 53.050 -0.029 0.000 0.931 66 N CB 1.012 39.483 38.487 -0.028 0.000 1.130 66 N HN 0.857 nan 8.380 nan 0.000 0.493 67 D N 2.157 122.549 120.400 -0.013 0.000 2.433 67 D HA 0.206 4.849 4.640 0.005 0.000 0.211 67 D C 1.185 177.502 176.300 0.028 0.000 1.114 67 D CA 0.279 54.276 54.000 -0.005 0.000 0.837 67 D CB -0.240 40.607 40.800 0.079 0.000 0.984 67 D HN 0.689 nan 8.370 nan 0.000 0.505 68 G N 1.895 110.709 108.800 0.023 0.000 2.328 68 G HA2 -0.411 3.551 3.960 0.005 0.000 0.256 68 G HA3 -0.411 3.551 3.960 0.005 0.000 0.256 68 G C 0.921 175.841 174.900 0.034 0.000 1.014 68 G CA 0.698 45.812 45.100 0.022 0.000 0.620 68 G HN 0.617 nan 8.290 nan 0.000 0.530 69 K N 0.026 120.459 120.400 0.056 0.000 2.414 69 K HA 0.443 4.766 4.320 0.005 0.000 0.204 69 K C -0.053 176.596 176.600 0.082 0.000 1.026 69 K CA 0.262 56.586 56.287 0.062 0.000 1.108 69 K CB 0.569 33.107 32.500 0.062 0.000 0.855 69 K HN 0.190 nan 8.250 nan 0.000 0.517 70 T N 4.341 118.941 114.554 0.076 0.000 2.758 70 T HA 0.304 4.657 4.350 0.005 0.000 0.285 70 T C -2.530 172.193 174.700 0.039 0.000 0.981 70 T CA -1.560 60.586 62.100 0.076 0.000 0.965 70 T CB 1.510 70.428 68.868 0.084 0.000 0.927 70 T HN 0.146 nan 8.240 nan 0.000 0.448 71 P HA 0.234 nan 4.420 nan 0.000 0.268 71 P C 0.901 178.196 177.300 -0.008 0.000 1.205 71 P CA 0.161 63.268 63.100 0.011 0.000 0.771 71 P CB 0.479 32.188 31.700 0.014 0.000 0.858 72 G N 1.395 110.183 108.800 -0.019 0.000 2.168 72 G HA2 -0.171 3.792 3.960 0.005 0.000 0.257 72 G HA3 -0.171 3.792 3.960 0.005 0.000 0.257 72 G C 0.453 175.318 174.900 -0.058 0.000 0.997 72 G CA 0.119 45.196 45.100 -0.038 0.000 0.708 72 G HN 0.918 nan 8.290 nan 0.000 0.520 73 A N -0.794 121.997 122.820 -0.049 0.000 2.477 73 A HA 0.643 4.966 4.320 0.005 0.000 0.246 73 A C 1.412 178.939 177.584 -0.095 0.000 1.078 73 A CA 0.689 52.684 52.037 -0.069 0.000 0.770 73 A CB 0.849 19.826 19.000 -0.038 0.000 1.011 73 A HN 0.989 nan 8.150 nan 0.000 0.494 74 V N 1.882 121.707 119.914 -0.148 0.000 2.922 74 V HA 0.022 4.145 4.120 0.005 0.000 0.242 74 V C 1.062 177.038 176.094 -0.196 0.000 1.094 74 V CA 0.855 63.051 62.300 -0.174 0.000 1.106 74 V CB -1.159 30.516 31.823 -0.247 0.000 0.799 74 V HN 1.050 nan 8.190 nan 0.000 0.474 75 N N 0.373 118.952 118.700 -0.202 0.000 2.714 75 N HA -0.249 4.494 4.740 0.005 0.000 0.253 75 N C 0.811 176.091 175.510 -0.383 0.000 1.024 75 N CA 0.789 53.711 53.050 -0.213 0.000 0.726 75 N CB -0.916 37.464 38.487 -0.177 0.000 0.908 75 N HN 0.542 nan 8.380 nan 0.000 0.542 76 A N -0.714 121.950 122.820 -0.260 0.000 2.019 76 A HA -0.138 4.185 4.320 0.005 0.000 0.219 76 A C 2.348 179.955 177.584 0.039 0.000 1.164 76 A CA 1.553 53.505 52.037 -0.141 0.000 0.644 76 A CB -0.467 18.508 19.000 -0.042 0.000 0.805 76 A HN 0.689 nan 8.150 nan 0.000 0.449 77 c N -2.010 116.680 118.600 0.150 0.000 2.562 77 c HA 0.211 4.784 4.570 0.005 0.000 0.266 77 c C 0.660 174.863 174.090 0.188 0.000 1.382 77 c CA 0.155 56.604 56.329 0.199 0.000 1.742 77 c CB -1.874 40.752 42.510 0.192 0.000 1.812 77 c HN 0.806 nan 8.230 nan 0.000 0.559 78 H N -0.899 118.220 119.070 0.081 0.000 2.692 78 H HA -0.138 4.421 4.556 0.005 0.000 0.316 78 H C -0.414 174.935 175.328 0.036 0.000 1.176 78 H CA 0.565 56.641 56.048 0.046 0.000 1.142 78 H CB -1.651 28.134 29.762 0.038 0.000 1.475 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.002 121.267 121.223 0.076 0.000 2.422 79 L HA 0.411 4.753 4.340 0.005 0.000 0.264 79 L C 0.293 177.167 176.870 0.007 0.000 0.984 79 L CA -0.886 53.984 54.840 0.050 0.000 0.819 79 L CB 2.149 44.241 42.059 0.054 0.000 1.330 79 L HN 0.270 nan 8.230 nan 0.000 0.410 80 S N 0.433 116.126 115.700 -0.012 0.000 2.562 80 S HA 0.028 4.501 4.470 0.005 0.000 0.281 80 S C 1.154 175.687 174.600 -0.111 0.000 1.333 80 S CA -0.597 57.571 58.200 -0.054 0.000 1.052 80 S CB 0.918 64.091 63.200 -0.044 0.000 0.884 80 S HN 0.757 nan 8.310 nan 0.000 0.506 81 c N 3.408 121.872 118.600 -0.228 0.000 2.419 81 c HA -0.040 4.532 4.570 0.005 0.000 0.283 81 c C 2.946 176.786 174.090 -0.415 0.000 1.373 81 c CA 1.020 57.060 56.329 -0.482 0.000 1.781 81 c CB -1.954 39.906 42.510 -1.084 0.000 1.886 81 c HN 1.026 nan 8.230 nan 0.000 0.520 82 S N 1.634 117.193 115.700 -0.235 0.000 2.442 82 S HA -0.070 4.403 4.470 0.005 0.000 0.236 82 S C 1.884 176.455 174.600 -0.047 0.000 1.007 82 S CA 1.228 59.364 58.200 -0.106 0.000 0.965 82 S CB -0.422 62.747 63.200 -0.053 0.000 0.773 82 S HN 0.624 nan 8.310 nan 0.000 0.504 83 A N 1.729 124.521 122.820 -0.046 0.000 2.070 83 A HA 0.226 4.549 4.320 0.005 0.000 0.220 83 A C 2.049 179.642 177.584 0.014 0.000 1.159 83 A CA 1.001 53.033 52.037 -0.008 0.000 0.656 83 A CB -0.684 18.315 19.000 -0.001 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -1.001 120.231 121.223 0.014 0.000 2.591 84 L HA 0.175 4.518 4.340 0.005 0.000 0.228 84 L C 1.020 177.947 176.870 0.096 0.000 1.133 84 L CA 0.078 54.959 54.840 0.070 0.000 0.880 84 L CB -0.124 42.006 42.059 0.119 0.000 1.033 84 L HN 0.305 nan 8.230 nan 0.000 0.450 85 L N -0.805 120.465 121.223 0.079 0.000 2.857 85 L HA 0.203 4.546 4.340 0.005 0.000 0.249 85 L C 0.634 177.541 176.870 0.062 0.000 1.172 85 L CA -0.129 54.768 54.840 0.094 0.000 0.980 85 L CB 0.200 42.330 42.059 0.117 0.000 1.299 85 L HN 0.290 nan 8.230 nan 0.000 0.535 86 Q N 0.117 119.946 119.800 0.048 0.000 2.368 86 Q HA 0.014 4.357 4.340 0.005 0.000 0.237 86 Q C 0.196 176.225 176.000 0.049 0.000 0.987 86 Q CA -0.380 55.446 55.803 0.038 0.000 0.896 86 Q CB 1.196 29.952 28.738 0.030 0.000 1.241 86 Q HN 0.037 nan 8.270 nan 0.000 0.485 87 D N 0.353 120.773 120.400 0.032 0.000 2.183 87 D HA -0.092 4.551 4.640 0.005 0.000 0.203 87 D C 0.265 176.607 176.300 0.069 0.000 0.969 87 D CA 0.900 54.915 54.000 0.025 0.000 0.842 87 D CB -0.104 40.674 40.800 -0.036 0.000 0.957 87 D HN 0.385 nan 8.370 nan 0.000 0.484 88 N N 1.019 119.751 118.700 0.054 0.000 2.411 88 N HA 0.020 4.763 4.740 0.005 0.000 0.259 88 N C 0.737 176.288 175.510 0.069 0.000 1.103 88 N CA -0.130 52.958 53.050 0.065 0.000 0.954 88 N CB 0.330 38.835 38.487 0.030 0.000 1.085 88 N HN 0.102 nan 8.380 nan 0.000 0.485 89 I N 0.978 121.597 120.570 0.082 0.000 3.810 89 I HA 0.314 4.487 4.170 0.005 0.000 0.322 89 I C 1.375 177.490 176.117 -0.004 0.000 1.288 89 I CA -0.270 61.041 61.300 0.018 0.000 1.143 89 I CB -0.071 37.885 38.000 -0.073 0.000 1.012 89 I HN 0.422 nan 8.210 nan 0.000 0.423 90 A N 1.867 124.686 122.820 -0.001 0.000 1.908 90 A HA -0.219 4.103 4.320 0.005 0.000 0.218 90 A C 1.929 179.502 177.584 -0.019 0.000 1.181 90 A CA 2.248 54.273 52.037 -0.021 0.000 0.627 90 A CB -0.551 18.441 19.000 -0.015 0.000 0.818 90 A HN 0.505 nan 8.150 nan 0.000 0.445 91 D N -0.145 120.256 120.400 0.002 0.000 2.123 91 D HA 0.001 4.644 4.640 0.005 0.000 0.200 91 D C 2.285 178.601 176.300 0.028 0.000 0.976 91 D CA 1.389 55.395 54.000 0.011 0.000 0.831 91 D CB -0.469 40.343 40.800 0.020 0.000 0.974 91 D HN 0.422 nan 8.370 nan 0.000 0.469 92 A N 0.835 123.687 122.820 0.054 0.000 1.908 92 A HA -0.152 4.170 4.320 0.005 0.000 0.218 92 A C 2.553 180.220 177.584 0.139 0.000 1.181 92 A CA 1.243 53.357 52.037 0.128 0.000 0.627 92 A CB -0.789 18.287 19.000 0.126 0.000 0.818 92 A HN 0.139 nan 8.150 nan 0.000 0.445 93 V N -0.275 119.670 119.914 0.051 0.000 2.295 93 V HA -0.238 3.885 4.120 0.005 0.000 0.246 93 V C 3.067 179.041 176.094 -0.201 0.000 1.049 93 V CA 1.958 64.194 62.300 -0.107 0.000 1.024 93 V CB -1.144 30.587 31.823 -0.153 0.000 0.648 93 V HN 0.624 nan 8.190 nan 0.000 0.447 94 A N -1.407 121.335 122.820 -0.130 0.000 1.972 94 A HA -0.292 4.031 4.320 0.005 0.000 0.219 94 A C 2.384 179.906 177.584 -0.103 0.000 1.169 94 A CA 2.134 54.094 52.037 -0.128 0.000 0.635 94 A CB -1.073 17.891 19.000 -0.060 0.000 0.810 94 A HN 0.620 nan 8.150 nan 0.000 0.446 95 c N -1.061 117.505 118.600 -0.056 0.000 2.486 95 c HA 0.252 4.825 4.570 0.005 0.000 0.279 95 c C 3.162 177.164 174.090 -0.146 0.000 1.302 95 c CA 0.895 57.198 56.329 -0.044 0.000 1.720 95 c CB -1.237 41.294 42.510 0.034 0.000 2.030 95 c HN 0.679 nan 8.230 nan 0.000 0.490 96 A N 0.462 123.196 122.820 -0.143 0.000 1.940 96 A HA -0.194 4.129 4.320 0.005 0.000 0.219 96 A C 2.192 179.680 177.584 -0.160 0.000 1.176 96 A CA 1.848 53.782 52.037 -0.172 0.000 0.631 96 A CB -0.561 18.111 19.000 -0.546 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -0.973 119.252 120.400 -0.292 0.000 2.097 97 K HA -0.155 4.168 4.320 0.005 0.000 0.205 97 K C 2.308 178.888 176.600 -0.033 0.000 1.050 97 K CA 1.402 57.516 56.287 -0.288 0.000 0.938 97 K CB -0.132 31.954 32.500 -0.689 0.000 0.718 97 K HN 0.349 nan 8.250 nan 0.000 0.442 98 R N 1.478 121.926 120.500 -0.087 0.000 2.073 98 R HA -0.114 4.229 4.340 0.005 0.000 0.234 98 R C 1.879 178.060 176.300 -0.197 0.000 1.134 98 R CA 1.461 57.535 56.100 -0.044 0.000 0.952 98 R CB -0.876 29.431 30.300 0.012 0.000 0.850 98 R HN -0.038 nan 8.270 nan 0.000 0.433 99 V N 0.704 120.280 119.914 -0.564 0.000 2.282 99 V HA -0.250 3.873 4.120 0.005 0.000 0.249 99 V C 2.213 178.104 176.094 -0.339 0.000 1.057 99 V CA 1.983 63.713 62.300 -0.951 0.000 1.032 99 V CB -0.702 30.414 31.823 -1.177 0.000 0.645 99 V HN 0.481 nan 8.190 nan 0.000 0.447 100 V N -1.850 118.013 119.914 -0.085 0.000 3.573 100 V HA 0.073 4.195 4.120 0.005 0.000 0.270 100 V C 2.058 178.188 176.094 0.060 0.000 1.221 100 V CA 0.968 63.283 62.300 0.025 0.000 1.163 100 V CB -0.952 30.965 31.823 0.158 0.000 0.847 100 V HN 0.403 nan 8.190 nan 0.000 0.468 101 R N 0.362 120.911 120.500 0.081 0.000 2.276 101 R HA 0.089 4.431 4.340 0.005 0.000 0.203 101 R C 0.206 176.538 176.300 0.053 0.000 1.017 101 R CA 0.359 56.504 56.100 0.075 0.000 1.010 101 R CB -0.113 30.251 30.300 0.106 0.000 0.900 101 R HN 0.523 nan 8.270 nan 0.000 0.469 102 D N 0.158 120.592 120.400 0.058 0.000 2.357 102 D HA 0.036 4.679 4.640 0.005 0.000 0.242 102 D C -1.492 174.820 176.300 0.021 0.000 1.153 102 D CA -1.853 52.186 54.000 0.064 0.000 0.918 102 D CB 0.771 41.639 40.800 0.113 0.000 1.181 102 D HN -0.202 nan 8.370 nan 0.000 0.435 103 P HA -0.174 nan 4.420 nan 0.000 0.216 103 P C 0.883 178.173 177.300 -0.017 0.000 1.153 103 P CA 1.543 64.641 63.100 -0.003 0.000 0.858 103 P CB 0.263 31.964 31.700 0.003 0.000 0.789 104 Q N -0.775 119.017 119.800 -0.014 0.000 2.170 104 Q HA 0.051 4.393 4.340 0.005 0.000 0.203 104 Q C 1.621 177.580 176.000 -0.069 0.000 0.976 104 Q CA 1.340 57.127 55.803 -0.026 0.000 0.858 104 Q CB -1.296 27.434 28.738 -0.014 0.000 0.907 104 Q HN 0.260 nan 8.270 nan 0.000 0.433 105 G N 0.879 109.631 108.800 -0.080 0.000 2.574 105 G HA2 -0.404 3.559 3.960 0.005 0.000 0.286 105 G HA3 -0.404 3.559 3.960 0.005 0.000 0.286 105 G C 0.732 175.529 174.900 -0.171 0.000 1.212 105 G CA 0.167 45.190 45.100 -0.127 0.000 0.979 105 G HN 0.424 nan 8.290 nan 0.000 0.557 106 I N 1.123 121.497 120.570 -0.326 0.000 2.756 106 I HA 0.029 4.202 4.170 0.005 0.000 0.262 106 I C 2.682 178.647 176.117 -0.253 0.000 1.225 106 I CA 1.427 62.491 61.300 -0.394 0.000 1.472 106 I CB -0.155 37.211 38.000 -1.057 0.000 1.094 106 I HN 0.486 nan 8.210 nan 0.000 0.454 107 R N 0.354 120.727 120.500 -0.211 0.000 2.293 107 R HA -0.077 4.266 4.340 0.005 0.000 0.219 107 R C 2.208 178.574 176.300 0.110 0.000 1.091 107 R CA 0.894 57.041 56.100 0.078 0.000 1.004 107 R CB -0.248 30.098 30.300 0.077 0.000 0.865 107 R HN 0.461 nan 8.270 nan 0.000 0.469 108 A N 0.241 123.062 122.820 0.002 0.000 2.019 108 A HA -0.126 4.197 4.320 0.005 0.000 0.219 108 A C 0.280 177.832 177.584 -0.053 0.000 1.164 108 A CA 0.607 52.583 52.037 -0.102 0.000 0.644 108 A CB -0.129 18.664 19.000 -0.345 0.000 0.805 108 A HN 0.280 nan 8.150 nan 0.000 0.449 109 W N -0.122 121.222 121.300 0.073 0.000 2.308 109 W HA 0.355 5.018 4.660 0.004 0.000 0.311 109 W C 1.144 177.765 176.519 0.171 0.000 1.088 109 W CA -0.552 56.868 57.345 0.126 0.000 1.309 109 W CB 1.184 30.724 29.460 0.134 0.000 1.229 109 W HN 0.058 nan 8.180 nan 0.000 0.427 110 V N 4.876 124.978 119.914 0.313 0.000 2.490 110 V HA -0.261 3.861 4.120 0.005 0.000 0.250 110 V C 1.999 178.213 176.094 0.200 0.000 1.061 110 V CA 2.789 65.219 62.300 0.218 0.000 1.064 110 V CB -0.319 31.584 31.823 0.133 0.000 0.670 110 V HN 0.601 nan 8.190 nan 0.000 0.461 111 A N -0.789 122.170 122.820 0.230 0.000 1.978 111 A HA -0.289 4.034 4.320 0.005 0.000 0.220 111 A C 1.933 179.600 177.584 0.139 0.000 1.170 111 A CA 2.089 54.223 52.037 0.161 0.000 0.636 111 A CB -1.136 17.989 19.000 0.208 0.000 0.810 111 A HN 0.909 nan 8.150 nan 0.000 0.448 112 W N 0.675 122.024 121.300 0.082 0.000 2.381 112 W HA -0.144 4.519 4.660 0.005 0.000 0.301 112 W C 2.329 178.850 176.519 0.002 0.000 1.205 112 W CA 1.810 59.171 57.345 0.027 0.000 1.285 112 W CB -0.104 29.377 29.460 0.035 0.000 1.133 112 W HN 0.258 nan 8.180 nan 0.000 0.521 113 R N -0.031 120.528 120.500 0.099 0.000 2.081 113 R HA -0.162 4.181 4.340 0.005 0.000 0.235 113 R C 1.848 178.021 176.300 -0.212 0.000 1.131 113 R CA 1.690 57.733 56.100 -0.095 0.000 0.960 113 R CB -0.832 29.520 30.300 0.087 0.000 0.856 113 R HN 0.211 nan 8.270 nan 0.000 0.436 114 N N 0.364 118.977 118.700 -0.145 0.000 2.142 114 N HA -0.107 4.636 4.740 0.005 0.000 0.186 114 N C 1.446 176.779 175.510 -0.294 0.000 1.023 114 N CA 1.196 54.135 53.050 -0.184 0.000 0.852 114 N CB 0.004 38.404 38.487 -0.144 0.000 0.998 114 N HN 0.179 nan 8.380 nan 0.000 0.424 115 R N -1.126 119.144 120.500 -0.382 0.000 2.373 115 R HA 0.353 4.696 4.340 0.005 0.000 0.221 115 R C 0.985 177.039 176.300 -0.410 0.000 0.893 115 R CA 0.140 55.932 56.100 -0.514 0.000 1.049 115 R CB -0.139 29.593 30.300 -0.947 0.000 1.119 115 R HN 0.273 nan 8.270 nan 0.000 0.535 116 c N -0.227 118.058 118.600 -0.525 0.000 3.054 116 c HA 0.206 4.779 4.570 0.005 0.000 0.527 116 c C 1.141 174.797 174.090 -0.723 0.000 1.347 116 c CA -0.459 55.544 56.329 -0.543 0.000 2.453 116 c CB 0.183 42.303 42.510 -0.651 0.000 3.406 116 c HN 0.375 nan 8.230 nan 0.000 0.562 117 Q N 2.482 121.564 119.800 -1.197 0.000 2.286 117 Q HA 0.021 4.364 4.340 0.005 0.000 0.290 117 Q C -0.180 175.586 176.000 -0.389 0.000 1.049 117 Q CA 0.785 56.019 55.803 -0.949 0.000 0.923 117 Q CB 0.183 28.362 28.738 -0.932 0.000 1.183 117 Q HN 0.574 nan 8.270 nan 0.000 0.383 118 N N 2.277 120.857 118.700 -0.201 0.000 2.714 118 N HA -0.202 4.541 4.740 0.005 0.000 0.250 118 N C -1.184 174.272 175.510 -0.090 0.000 1.117 118 N CA 1.240 54.230 53.050 -0.099 0.000 0.719 118 N CB -0.812 37.624 38.487 -0.085 0.000 1.081 118 N HN 0.633 nan 8.380 nan 0.000 0.557 119 R N 0.019 120.462 120.500 -0.095 0.000 2.892 119 R HA 0.328 4.671 4.340 0.005 0.000 0.265 119 R C -0.480 175.823 176.300 0.005 0.000 1.025 119 R CA -0.878 55.192 56.100 -0.050 0.000 0.982 119 R CB 1.100 31.363 30.300 -0.062 0.000 1.185 119 R HN -0.072 nan 8.270 nan 0.000 0.484 120 D N 1.378 121.791 120.400 0.022 0.000 2.338 120 D HA 0.063 4.706 4.640 0.005 0.000 0.255 120 D C 0.627 176.981 176.300 0.091 0.000 1.237 120 D CA -0.206 53.820 54.000 0.043 0.000 0.883 120 D CB 1.135 41.947 40.800 0.020 0.000 1.087 120 D HN 0.355 nan 8.370 nan 0.000 0.485 121 V N 2.325 122.330 119.914 0.152 0.000 3.376 121 V HA 0.307 4.429 4.120 0.005 0.000 0.313 121 V C 1.613 177.876 176.094 0.282 0.000 1.393 121 V CA -0.374 62.116 62.300 0.317 0.000 1.125 121 V CB 0.038 32.077 31.823 0.361 0.000 1.037 121 V HN 0.272 nan 8.190 nan 0.000 0.440 122 R N 2.036 122.614 120.500 0.129 0.000 2.189 122 R HA -0.021 4.322 4.340 0.005 0.000 0.218 122 R C 2.305 178.630 176.300 0.042 0.000 1.074 122 R CA 1.381 57.541 56.100 0.099 0.000 0.991 122 R CB -0.552 29.785 30.300 0.062 0.000 0.883 122 R HN 0.850 nan 8.270 nan 0.000 0.457 123 Q N -0.086 119.675 119.800 -0.065 0.000 2.368 123 Q HA -0.171 4.172 4.340 0.005 0.000 0.210 123 Q C 1.187 177.082 176.000 -0.175 0.000 0.982 123 Q CA 1.428 57.142 55.803 -0.149 0.000 0.884 123 Q CB -0.670 27.923 28.738 -0.243 0.000 0.933 123 Q HN 0.384 nan 8.270 nan 0.000 0.460 124 Y N 1.406 121.758 120.300 0.088 0.000 2.439 124 Y HA -0.061 4.491 4.550 0.004 0.000 0.292 124 Y C 2.325 178.264 175.900 0.066 0.000 1.130 124 Y CA 1.256 59.415 58.100 0.098 0.000 1.254 124 Y CB 0.170 38.711 38.460 0.135 0.000 1.000 124 Y HN 0.192 nan 8.280 nan 0.000 0.554 125 V N -1.613 118.405 119.914 0.174 0.000 3.578 125 V HA 0.132 4.254 4.120 0.005 0.000 0.290 125 V C 0.388 176.519 176.094 0.061 0.000 1.376 125 V CA -0.449 61.916 62.300 0.108 0.000 1.083 125 V CB -0.930 30.958 31.823 0.109 0.000 0.911 125 V HN 0.305 nan 8.190 nan 0.000 0.433 126 Q N 1.352 121.178 119.800 0.042 0.000 2.289 126 Q HA 0.509 4.852 4.340 0.005 0.000 0.273 126 Q C 0.983 176.994 176.000 0.018 0.000 1.029 126 Q CA 0.548 56.365 55.803 0.023 0.000 0.896 126 Q CB 0.729 29.470 28.738 0.005 0.000 1.182 126 Q HN 0.888 nan 8.270 nan 0.000 0.385 127 G N 2.006 110.816 108.800 0.017 0.000 2.176 127 G HA2 -0.300 3.663 3.960 0.005 0.000 0.253 127 G HA3 -0.300 3.663 3.960 0.005 0.000 0.253 127 G C 0.532 175.439 174.900 0.013 0.000 0.979 127 G CA 0.058 45.165 45.100 0.012 0.000 0.641 127 G HN 0.733 nan 8.290 nan 0.000 0.530 128 c N 1.111 119.721 118.600 0.016 0.000 2.562 128 c HA 0.521 5.094 4.570 0.005 0.000 0.266 128 c C 2.259 176.357 174.090 0.012 0.000 1.382 128 c CA 0.582 56.919 56.329 0.012 0.000 1.742 128 c CB -1.027 41.491 42.510 0.013 0.000 1.812 128 c HN 2.098 nan 8.230 nan 0.000 0.559 129 G N 1.201 110.010 108.800 0.015 0.000 2.295 129 G HA2 -0.160 3.803 3.960 0.005 0.000 0.287 129 G HA3 -0.160 3.803 3.960 0.005 0.000 0.287 129 G C -0.173 174.736 174.900 0.016 0.000 1.055 129 G CA 0.517 45.626 45.100 0.014 0.000 0.922 129 G HN 0.438 nan 8.290 nan 0.000 0.503 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556