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 1wqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGFNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT 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 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 1 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 2 V N 4.913 124.814 119.914 -0.021 0.000 2.313 2 V HA 0.404 4.527 4.120 0.004 0.000 0.278 2 V C -0.375 175.763 176.094 0.073 0.000 1.017 2 V CA -0.600 61.750 62.300 0.083 0.000 0.823 2 V CB 0.251 32.110 31.823 0.061 0.000 1.010 2 V HN 0.569 nan 8.190 nan 0.000 0.443 3 F N 2.526 122.492 119.950 0.026 0.000 2.450 3 F HA 0.257 4.786 4.527 0.003 0.000 0.339 3 F C 1.227 177.000 175.800 -0.044 0.000 1.146 3 F CA 0.123 58.096 58.000 -0.046 0.000 1.267 3 F CB 0.638 39.554 39.000 -0.140 0.000 1.178 3 F HN 0.451 nan 8.300 nan 0.000 0.585 4 E N 1.853 122.123 120.200 0.117 0.000 2.283 4 E HA 0.189 4.542 4.350 0.004 0.000 0.271 4 E C 0.908 177.447 176.600 -0.101 0.000 1.031 4 E CA -0.657 55.769 56.400 0.044 0.000 0.868 4 E CB 1.359 31.073 29.700 0.024 0.000 1.094 4 E HN 0.559 nan 8.360 nan 0.000 0.401 5 R N 1.469 121.886 120.500 -0.138 0.000 2.154 5 R HA -0.246 4.096 4.340 0.004 0.000 0.236 5 R C 1.830 177.997 176.300 -0.222 0.000 1.121 5 R CA 2.541 58.462 56.100 -0.298 0.000 0.915 5 R CB -0.504 29.785 30.300 -0.018 0.000 0.856 5 R HN 0.673 nan 8.270 nan 0.000 0.431 6 c N 0.440 118.989 118.600 -0.085 0.000 2.432 6 c HA -0.021 4.552 4.570 0.004 0.000 0.280 6 c C 2.539 176.601 174.090 -0.047 0.000 1.353 6 c CA 0.582 56.879 56.329 -0.053 0.000 1.766 6 c CB -0.889 41.611 42.510 -0.017 0.000 1.924 6 c HN 0.650 nan 8.230 nan 0.000 0.509 7 E N 0.794 120.979 120.200 -0.023 0.000 2.051 7 E HA -0.229 4.123 4.350 0.004 0.000 0.192 7 E C 2.078 178.703 176.600 0.042 0.000 0.991 7 E CA 1.124 57.549 56.400 0.041 0.000 0.799 7 E CB -0.186 29.568 29.700 0.091 0.000 0.748 7 E HN 0.526 nan 8.360 nan 0.000 0.449 8 L N 0.993 122.178 121.223 -0.064 0.000 2.046 8 L HA -0.085 4.257 4.340 0.004 0.000 0.208 8 L C 2.308 179.019 176.870 -0.264 0.000 1.077 8 L CA 2.180 56.810 54.840 -0.350 0.000 0.747 8 L CB -0.748 40.896 42.059 -0.692 0.000 0.896 8 L HN 0.157 nan 8.230 nan 0.000 0.432 9 A N -0.243 122.463 122.820 -0.190 0.000 1.883 9 A HA -0.248 4.074 4.320 0.004 0.000 0.217 9 A C 2.435 179.981 177.584 -0.063 0.000 1.186 9 A CA 2.030 54.007 52.037 -0.100 0.000 0.624 9 A CB -0.596 18.373 19.000 -0.051 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 R N -1.150 119.322 120.500 -0.047 0.000 2.115 10 R HA -0.064 4.278 4.340 0.004 0.000 0.230 10 R C 2.228 178.508 176.300 -0.032 0.000 1.111 10 R CA 1.633 57.718 56.100 -0.025 0.000 0.976 10 R CB -0.618 29.677 30.300 -0.008 0.000 0.870 10 R HN 0.550 nan 8.270 nan 0.000 0.445 11 T N 1.653 116.179 114.554 -0.046 0.000 2.737 11 T HA -0.067 4.285 4.350 0.004 0.000 0.265 11 T C 1.884 176.529 174.700 -0.093 0.000 1.038 11 T CA 0.989 63.060 62.100 -0.049 0.000 1.144 11 T CB -0.113 68.731 68.868 -0.039 0.000 0.866 11 T HN 0.127 nan 8.240 nan 0.000 0.434 12 L N 0.603 121.746 121.223 -0.133 0.000 2.083 12 L HA -0.068 4.275 4.340 0.004 0.000 0.209 12 L C 2.705 179.509 176.870 -0.110 0.000 1.083 12 L CA 1.261 56.012 54.840 -0.149 0.000 0.752 12 L CB -0.457 41.512 42.059 -0.150 0.000 0.899 12 L HN 0.208 nan 8.230 nan 0.000 0.433 13 K N 0.482 120.846 120.400 -0.060 0.000 2.057 13 K HA -0.219 4.103 4.320 0.004 0.000 0.207 13 K C 2.335 178.916 176.600 -0.032 0.000 1.049 13 K CA 1.311 57.581 56.287 -0.028 0.000 0.931 13 K CB -0.004 32.492 32.500 -0.006 0.000 0.714 13 K HN 0.083 nan 8.250 nan 0.000 0.440 14 R N 0.476 120.955 120.500 -0.035 0.000 2.152 14 R HA -0.030 4.312 4.340 0.004 0.000 0.232 14 R C 1.685 177.960 176.300 -0.041 0.000 1.117 14 R CA 0.939 57.022 56.100 -0.028 0.000 0.981 14 R CB -0.016 30.271 30.300 -0.020 0.000 0.870 14 R HN 0.213 nan 8.270 nan 0.000 0.451 15 L N -0.230 120.950 121.223 -0.070 0.000 2.612 15 L HA 0.216 4.558 4.340 0.004 0.000 0.230 15 L C 0.862 177.662 176.870 -0.116 0.000 1.140 15 L CA 0.399 55.182 54.840 -0.096 0.000 0.896 15 L CB 0.354 42.335 42.059 -0.130 0.000 1.065 15 L HN 0.495 nan 8.230 nan 0.000 0.447 16 G N -0.245 108.509 108.800 -0.077 0.000 2.198 16 G HA2 -0.281 3.681 3.960 0.004 0.000 0.257 16 G HA3 -0.281 3.681 3.960 0.004 0.000 0.257 16 G C 0.762 175.628 174.900 -0.056 0.000 1.042 16 G CA 0.194 45.270 45.100 -0.040 0.000 0.791 16 G HN 0.154 nan 8.290 nan 0.000 0.502 17 M N -0.020 119.499 119.600 -0.135 0.000 2.476 17 M HA 0.132 4.615 4.480 0.004 0.000 0.262 17 M C 0.914 177.275 176.300 0.100 0.000 1.111 17 M CA 0.222 55.393 55.300 -0.214 0.000 1.127 17 M CB -0.493 31.746 32.600 -0.602 0.000 1.376 17 M HN 0.270 nan 8.290 nan 0.000 0.465 18 D N 1.278 121.741 120.400 0.105 0.000 2.349 18 D HA 0.291 4.934 4.640 0.004 0.000 0.266 18 D C 1.164 177.572 176.300 0.179 0.000 1.293 18 D CA 1.295 55.395 54.000 0.166 0.000 0.926 18 D CB 0.009 40.870 40.800 0.102 0.000 1.090 18 D HN 0.575 nan 8.370 nan 0.000 0.502 19 G N 3.576 112.512 108.800 0.225 0.000 2.143 19 G HA2 -0.331 3.632 3.960 0.004 0.000 0.249 19 G HA3 -0.331 3.632 3.960 0.004 0.000 0.249 19 G C 0.229 175.223 174.900 0.157 0.000 0.981 19 G CA 0.088 45.279 45.100 0.151 0.000 0.665 19 G HN 0.593 nan 8.290 nan 0.000 0.528 20 Y N 2.341 122.750 120.300 0.182 0.000 2.650 20 Y HA 0.354 4.907 4.550 0.004 0.000 0.331 20 Y C 1.489 177.470 175.900 0.135 0.000 1.165 20 Y CA 0.417 58.608 58.100 0.151 0.000 1.473 20 Y CB 0.366 38.924 38.460 0.163 0.000 1.224 20 Y HN 0.346 nan 8.280 nan 0.000 0.533 21 R N 4.029 124.227 120.500 -0.502 0.000 3.516 21 R HA -0.210 4.132 4.340 0.004 0.000 0.271 21 R C 1.026 177.246 176.300 -0.132 0.000 1.098 21 R CA 0.969 56.883 56.100 -0.311 0.000 0.732 21 R CB -2.262 27.891 30.300 -0.245 0.000 1.152 21 R HN 1.442 nan 8.270 nan 0.000 0.455 22 G N -0.643 108.104 108.800 -0.088 0.000 2.162 22 G HA2 -0.332 3.631 3.960 0.004 0.000 0.260 22 G HA3 -0.332 3.631 3.960 0.004 0.000 0.260 22 G C 0.270 175.139 174.900 -0.052 0.000 0.976 22 G CA 0.361 45.427 45.100 -0.056 0.000 0.655 22 G HN 0.421 nan 8.290 nan 0.000 0.533 23 I N 2.555 123.103 120.570 -0.036 0.000 2.304 23 I HA 0.398 4.571 4.170 0.004 0.000 0.291 23 I C 1.156 177.282 176.117 0.016 0.000 1.018 23 I CA -0.219 60.995 61.300 -0.143 0.000 1.260 23 I CB 1.452 39.176 38.000 -0.460 0.000 1.390 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.628 121.330 115.700 0.004 0.000 2.585 24 S HA 0.105 4.578 4.470 0.004 0.000 0.273 24 S C 0.984 175.698 174.600 0.189 0.000 1.339 24 S CA -0.707 57.555 58.200 0.103 0.000 1.028 24 S CB 1.276 64.527 63.200 0.085 0.000 0.906 24 S HN 0.631 nan 8.310 nan 0.000 0.528 25 L N 2.572 123.945 121.223 0.250 0.000 2.043 25 L HA -0.025 4.317 4.340 0.004 0.000 0.212 25 L C 2.591 179.612 176.870 0.252 0.000 1.075 25 L CA 2.473 57.495 54.840 0.303 0.000 0.752 25 L CB -1.509 40.658 42.059 0.180 0.000 0.891 25 L HN 0.958 nan 8.230 nan 0.000 0.432 26 A N -0.716 122.219 122.820 0.191 0.000 2.024 26 A HA -0.223 4.099 4.320 0.004 0.000 0.220 26 A C 2.119 179.817 177.584 0.190 0.000 1.164 26 A CA 1.876 54.039 52.037 0.210 0.000 0.643 26 A CB -0.761 18.364 19.000 0.209 0.000 0.806 26 A HN 0.665 nan 8.150 nan 0.000 0.451 27 N N -1.236 117.544 118.700 0.134 0.000 2.216 27 N HA -0.144 4.599 4.740 0.004 0.000 0.183 27 N C 1.592 177.116 175.510 0.022 0.000 1.017 27 N CA 1.271 54.382 53.050 0.102 0.000 0.861 27 N CB -0.319 38.171 38.487 0.006 0.000 0.986 27 N HN 0.780 nan 8.380 nan 0.000 0.428 28 W N 1.189 122.503 121.300 0.023 0.000 2.388 28 W HA 0.026 4.688 4.660 0.003 0.000 0.294 28 W C 2.389 178.929 176.519 0.035 0.000 1.212 28 W CA 0.150 57.476 57.345 -0.031 0.000 1.271 28 W CB -0.127 29.304 29.460 -0.049 0.000 1.126 28 W HN -0.009 nan 8.180 nan 0.000 0.535 29 M N -0.788 118.960 119.600 0.246 0.000 2.117 29 M HA -0.188 4.295 4.480 0.004 0.000 0.262 29 M C 2.207 178.477 176.300 -0.049 0.000 1.065 29 M CA 1.202 56.591 55.300 0.148 0.000 1.114 29 M CB -1.946 30.750 32.600 0.158 0.000 1.361 29 M HN 0.198 nan 8.290 nan 0.000 0.408 30 c N 0.577 119.000 118.600 -0.295 0.000 2.429 30 c HA -0.158 4.415 4.570 0.004 0.000 0.277 30 c C 2.817 176.845 174.090 -0.104 0.000 1.262 30 c CA 0.854 56.802 56.329 -0.634 0.000 1.733 30 c CB -1.234 41.043 42.510 -0.388 0.000 2.010 30 c HN 0.519 nan 8.230 nan 0.000 0.483 31 L N 2.003 123.257 121.223 0.051 0.000 1.994 31 L HA 0.080 4.423 4.340 0.004 0.000 0.208 31 L C 2.691 179.601 176.870 0.066 0.000 1.071 31 L CA 2.639 57.523 54.840 0.072 0.000 0.745 31 L CB -1.041 40.974 42.059 -0.074 0.000 0.892 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 A N -0.428 122.483 122.820 0.151 0.000 1.940 32 A HA -0.283 4.039 4.320 0.004 0.000 0.219 32 A C 2.323 179.859 177.584 -0.080 0.000 1.176 32 A CA 2.091 54.187 52.037 0.098 0.000 0.631 32 A CB -0.675 18.423 19.000 0.164 0.000 0.814 32 A HN 0.503 nan 8.150 nan 0.000 0.446 33 K N -0.827 119.442 120.400 -0.218 0.000 2.002 33 K HA -0.174 4.149 4.320 0.004 0.000 0.209 33 K C 1.566 177.753 176.600 -0.689 0.000 1.048 33 K CA 1.976 57.769 56.287 -0.823 0.000 0.930 33 K CB -0.641 31.408 32.500 -0.751 0.000 0.714 33 K HN 0.631 nan 8.250 nan 0.000 0.438 34 W N 0.988 122.167 121.300 -0.202 0.000 2.584 34 W HA 0.069 4.730 4.660 0.001 0.000 0.264 34 W C 2.045 178.518 176.519 -0.076 0.000 1.264 34 W CA 0.167 57.440 57.345 -0.121 0.000 1.306 34 W CB 0.288 29.697 29.460 -0.085 0.000 1.110 34 W HN 0.110 nan 8.180 nan 0.000 0.606 35 E N -0.319 119.942 120.200 0.102 0.000 2.060 35 E HA -0.098 4.254 4.350 0.004 0.000 0.189 35 E C 2.032 178.652 176.600 0.033 0.000 0.974 35 E CA 1.815 58.271 56.400 0.093 0.000 0.808 35 E CB -0.518 29.230 29.700 0.080 0.000 0.768 35 E HN 0.289 nan 8.360 nan 0.000 0.453 36 S N -2.091 113.579 115.700 -0.050 0.000 2.687 36 S HA 0.324 4.797 4.470 0.004 0.000 0.247 36 S C 1.339 175.857 174.600 -0.136 0.000 1.050 36 S CA 0.491 58.655 58.200 -0.059 0.000 1.063 36 S CB 1.124 64.304 63.200 -0.033 0.000 1.039 36 S HN 0.260 nan 8.310 nan 0.000 0.580 37 G N 1.498 110.107 108.800 -0.317 0.000 2.176 37 G HA2 -0.237 3.725 3.960 0.004 0.000 0.252 37 G HA3 -0.237 3.725 3.960 0.004 0.000 0.252 37 G C 0.276 174.959 174.900 -0.361 0.000 1.024 37 G CA -0.181 44.624 45.100 -0.491 0.000 0.755 37 G HN 0.926 nan 8.290 nan 0.000 0.507 38 F N -2.234 117.660 119.950 -0.093 0.000 2.988 38 F HA -0.160 4.371 4.527 0.006 0.000 0.287 38 F C 0.678 176.492 175.800 0.023 0.000 0.781 38 F CA 0.359 58.319 58.000 -0.067 0.000 1.221 38 F CB -2.201 36.794 39.000 -0.008 0.000 1.392 38 F HN 0.595 nan 8.300 nan 0.000 0.425 39 N N 0.832 119.605 118.700 0.120 0.000 2.437 39 N HA 0.341 5.083 4.740 0.004 0.000 0.259 39 N C 1.116 176.672 175.510 0.077 0.000 0.983 39 N CA 0.467 53.578 53.050 0.102 0.000 0.937 39 N CB 1.281 39.797 38.487 0.048 0.000 1.122 39 N HN 0.193 nan 8.380 nan 0.000 0.499 40 T N 1.209 115.828 114.554 0.108 0.000 3.035 40 T HA -0.130 4.223 4.350 0.004 0.000 0.268 40 T C 1.260 176.006 174.700 0.077 0.000 1.109 40 T CA 0.936 63.086 62.100 0.083 0.000 1.119 40 T CB -0.094 68.846 68.868 0.121 0.000 0.900 40 T HN 0.688 nan 8.240 nan 0.000 0.503 41 R N 1.185 121.727 120.500 0.070 0.000 2.334 41 R HA 0.649 4.991 4.340 0.004 0.000 0.216 41 R C 0.825 177.169 176.300 0.074 0.000 0.905 41 R CA 0.043 56.188 56.100 0.075 0.000 1.064 41 R CB -0.257 30.077 30.300 0.057 0.000 1.046 41 R HN 0.285 nan 8.270 nan 0.000 0.508 42 A N 1.588 124.445 122.820 0.062 0.000 2.520 42 A HA 0.311 4.633 4.320 0.004 0.000 0.245 42 A C 0.133 177.746 177.584 0.050 0.000 1.072 42 A CA 0.467 52.533 52.037 0.048 0.000 0.761 42 A CB -0.005 19.018 19.000 0.037 0.000 1.004 42 A HN 0.522 nan 8.150 nan 0.000 0.499 43 T N 0.211 114.774 114.554 0.014 0.000 2.900 43 T HA 0.661 5.013 4.350 0.004 0.000 0.295 43 T C -0.828 173.841 174.700 -0.051 0.000 1.044 43 T CA -0.885 61.175 62.100 -0.067 0.000 0.995 43 T CB 1.520 70.331 68.868 -0.094 0.000 1.072 43 T HN 0.535 nan 8.240 nan 0.000 0.473 44 N N 0.739 119.387 118.700 -0.086 0.000 2.533 44 N HA 0.382 5.125 4.740 0.004 0.000 0.289 44 N C -2.025 173.484 175.510 -0.002 0.000 1.103 44 N CA -0.604 52.438 53.050 -0.013 0.000 0.877 44 N CB 1.311 39.806 38.487 0.014 0.000 1.419 44 N HN 0.732 nan 8.380 nan 0.000 0.517 45 Y N 2.758 123.014 120.300 -0.074 0.000 2.359 45 Y HA 0.368 4.920 4.550 0.003 0.000 0.334 45 Y C -0.445 175.443 175.900 -0.021 0.000 1.058 45 Y CA -0.429 57.638 58.100 -0.056 0.000 1.244 45 Y CB 0.542 38.978 38.460 -0.040 0.000 1.187 45 Y HN 0.452 nan 8.280 nan 0.000 0.510 46 N N 6.159 124.450 118.700 -0.681 0.000 2.589 46 N HA 0.228 4.970 4.740 0.004 0.000 0.232 46 N C 0.605 175.637 175.510 -0.797 0.000 1.015 46 N CA 0.371 53.115 53.050 -0.510 0.000 0.931 46 N CB 1.604 39.928 38.487 -0.272 0.000 1.150 46 N HN 0.888 nan 8.380 nan 0.000 0.512 47 A N 2.355 124.835 122.820 -0.566 0.000 1.948 47 A HA -0.148 4.174 4.320 0.004 0.000 0.220 47 A C 2.123 179.605 177.584 -0.169 0.000 1.177 47 A CA 2.113 53.980 52.037 -0.283 0.000 0.636 47 A CB -0.829 18.174 19.000 0.005 0.000 0.815 47 A HN 0.610 nan 8.150 nan 0.000 0.449 48 G N 0.243 108.956 108.800 -0.146 0.000 2.440 48 G HA2 -0.253 3.710 3.960 0.004 0.000 0.218 48 G HA3 -0.253 3.710 3.960 0.004 0.000 0.218 48 G C 1.032 175.885 174.900 -0.079 0.000 1.154 48 G CA 1.533 46.584 45.100 -0.082 0.000 0.767 48 G HN 0.735 nan 8.290 nan 0.000 0.552 49 D N -1.899 118.428 120.400 -0.120 0.000 2.540 49 D HA 0.070 4.712 4.640 0.004 0.000 0.229 49 D C 0.965 177.211 176.300 -0.089 0.000 1.250 49 D CA -0.469 53.480 54.000 -0.084 0.000 0.817 49 D CB -0.239 40.522 40.800 -0.065 0.000 1.060 49 D HN 0.292 nan 8.370 nan 0.000 0.508 50 R N -0.024 120.392 120.500 -0.140 0.000 3.875 50 R HA -0.143 4.199 4.340 0.004 0.000 0.321 50 R C -0.094 176.217 176.300 0.018 0.000 1.196 50 R CA 1.037 57.126 56.100 -0.019 0.000 0.868 50 R CB -2.788 27.568 30.300 0.093 0.000 1.333 50 R HN 0.505 nan 8.270 nan 0.000 0.522 51 S N -0.972 114.661 115.700 -0.113 0.000 2.718 51 S HA 0.736 5.209 4.470 0.004 0.000 0.300 51 S C 0.078 174.662 174.600 -0.026 0.000 1.117 51 S CA -0.564 57.621 58.200 -0.024 0.000 1.002 51 S CB 2.809 65.977 63.200 -0.053 0.000 1.092 51 S HN 0.097 nan 8.310 nan 0.000 0.542 52 T N 1.578 116.169 114.554 0.061 0.000 2.893 52 T HA 0.476 4.829 4.350 0.004 0.000 0.293 52 T C -1.673 172.957 174.700 -0.117 0.000 1.027 52 T CA -0.724 61.334 62.100 -0.070 0.000 0.988 52 T CB 1.378 70.123 68.868 -0.205 0.000 1.043 52 T HN 0.633 nan 8.240 nan 0.000 0.461 53 D N 1.773 122.083 120.400 -0.150 0.000 2.198 53 D HA 0.372 5.014 4.640 0.004 0.000 0.245 53 D C -0.892 175.339 176.300 -0.115 0.000 1.079 53 D CA 0.007 54.021 54.000 0.023 0.000 0.854 53 D CB 1.179 42.042 40.800 0.104 0.000 1.148 53 D HN 0.437 nan 8.370 nan 0.000 0.456 54 Y N 0.283 120.692 120.300 0.181 0.000 2.376 54 Y HA 0.487 5.040 4.550 0.005 0.000 0.340 54 Y C 1.141 177.128 175.900 0.146 0.000 0.965 54 Y CA -0.354 57.836 58.100 0.150 0.000 1.078 54 Y CB 2.128 40.672 38.460 0.139 0.000 1.193 54 Y HN 0.656 nan 8.280 nan 0.000 0.452 55 G N 2.032 110.985 108.800 0.255 0.000 2.693 55 G HA2 -0.307 3.655 3.960 0.004 0.000 0.226 55 G HA3 -0.307 3.655 3.960 0.004 0.000 0.226 55 G C 0.672 175.610 174.900 0.062 0.000 1.354 55 G CA -0.007 45.184 45.100 0.150 0.000 0.873 55 G HN 0.850 nan 8.290 nan 0.000 0.562 56 I N -0.975 119.554 120.570 -0.069 0.000 2.264 56 I HA -0.043 4.130 4.170 0.004 0.000 0.248 56 I C 2.092 178.019 176.117 -0.317 0.000 1.111 56 I CA 1.963 63.109 61.300 -0.257 0.000 1.382 56 I CB -0.143 37.578 38.000 -0.465 0.000 1.060 56 I HN 0.379 nan 8.210 nan 0.000 0.418 57 F N 0.714 120.702 119.950 0.064 0.000 2.727 57 F HA 0.198 4.728 4.527 0.005 0.000 0.302 57 F C 0.803 176.731 175.800 0.213 0.000 1.097 57 F CA -0.385 57.636 58.000 0.034 0.000 1.330 57 F CB -0.326 38.706 39.000 0.053 0.000 1.084 57 F HN 0.021 nan 8.300 nan 0.000 0.578 58 Q N 1.009 121.013 119.800 0.340 0.000 2.443 58 Q HA -0.215 4.127 4.340 0.004 0.000 0.337 58 Q C -0.192 176.107 176.000 0.499 0.000 1.401 58 Q CA 0.575 56.591 55.803 0.354 0.000 0.943 58 Q CB -1.832 27.079 28.738 0.289 0.000 1.177 58 Q HN 0.454 nan 8.270 nan 0.000 0.394 59 I N 1.118 121.987 120.570 0.499 0.000 2.471 59 I HA 0.056 4.228 4.170 0.004 0.000 0.286 59 I C 1.300 177.702 176.117 0.475 0.000 1.079 59 I CA -0.005 61.579 61.300 0.472 0.000 1.398 59 I CB 0.516 38.753 38.000 0.394 0.000 1.403 59 I HN 0.149 nan 8.210 nan 0.000 0.530 60 N N 4.117 123.113 118.700 0.493 0.000 2.497 60 N HA -0.011 4.732 4.740 0.004 0.000 0.271 60 N C 1.096 176.824 175.510 0.364 0.000 1.142 60 N CA -0.042 53.256 53.050 0.414 0.000 0.965 60 N CB 1.251 39.953 38.487 0.358 0.000 1.077 60 N HN 0.718 nan 8.380 nan 0.000 0.462 61 S N 3.517 119.388 115.700 0.285 0.000 2.474 61 S HA -0.129 4.343 4.470 0.004 0.000 0.235 61 S C 1.713 176.282 174.600 -0.052 0.000 0.997 61 S CA 0.532 58.840 58.200 0.180 0.000 0.949 61 S CB -0.033 63.340 63.200 0.290 0.000 0.766 61 S HN 0.709 nan 8.310 nan 0.000 0.517 62 R N -0.362 120.005 120.500 -0.222 0.000 2.148 62 R HA -0.001 4.341 4.340 0.004 0.000 0.223 62 R C 0.988 176.754 176.300 -0.889 0.000 1.088 62 R CA 1.362 57.107 56.100 -0.592 0.000 0.985 62 R CB -0.071 29.728 30.300 -0.835 0.000 0.880 62 R HN 0.616 nan 8.270 nan 0.000 0.451 63 Y N -3.410 116.660 120.300 -0.383 0.000 2.652 63 Y HA 0.166 4.718 4.550 0.004 0.000 0.275 63 Y C 1.188 176.573 175.900 -0.859 0.000 1.133 63 Y CA -0.498 57.129 58.100 -0.788 0.000 1.246 63 Y CB -0.170 37.475 38.460 -1.358 0.000 1.334 63 Y HN -0.002 nan 8.280 nan 0.000 0.493 64 W N 0.181 121.544 121.300 0.105 0.000 2.640 64 W HA 0.288 4.950 4.660 0.004 0.000 0.271 64 W C 0.542 177.058 176.519 -0.006 0.000 1.218 64 W CA 0.116 57.484 57.345 0.038 0.000 1.382 64 W CB 0.055 29.552 29.460 0.062 0.000 1.067 64 W HN 0.010 nan 8.180 nan 0.000 0.590 65 c N -0.351 118.344 118.600 0.159 0.000 3.080 65 c HA 0.666 5.238 4.570 0.004 0.000 0.307 65 c C -0.572 173.517 174.090 -0.003 0.000 1.311 65 c CA -1.360 55.004 56.329 0.059 0.000 1.533 65 c CB 0.997 43.526 42.510 0.031 0.000 1.970 65 c HN 0.167 nan 8.230 nan 0.000 0.467 66 N N 0.964 119.648 118.700 -0.027 0.000 2.419 66 N HA 0.466 5.209 4.740 0.004 0.000 0.277 66 N C 0.065 175.544 175.510 -0.052 0.000 1.006 66 N CA -0.081 52.953 53.050 -0.028 0.000 0.923 66 N CB 1.083 39.564 38.487 -0.010 0.000 1.140 66 N HN 0.871 nan 8.380 nan 0.000 0.488 67 D N 1.971 122.360 120.400 -0.018 0.000 2.500 67 D HA 0.197 4.840 4.640 0.004 0.000 0.217 67 D C 1.169 177.488 176.300 0.032 0.000 1.159 67 D CA 0.319 54.321 54.000 0.003 0.000 0.828 67 D CB -0.315 40.538 40.800 0.087 0.000 1.039 67 D HN 0.674 nan 8.370 nan 0.000 0.512 68 G N 2.017 110.829 108.800 0.020 0.000 2.302 68 G HA2 -0.441 3.521 3.960 0.004 0.000 0.263 68 G HA3 -0.441 3.521 3.960 0.004 0.000 0.263 68 G C 1.023 175.939 174.900 0.026 0.000 0.995 68 G CA 0.931 46.042 45.100 0.018 0.000 0.622 68 G HN 0.626 nan 8.290 nan 0.000 0.538 69 K N -0.108 120.320 120.400 0.047 0.000 2.358 69 K HA 0.356 4.678 4.320 0.004 0.000 0.200 69 K C 0.133 176.768 176.600 0.059 0.000 1.030 69 K CA 0.499 56.817 56.287 0.051 0.000 1.097 69 K CB 0.408 32.943 32.500 0.059 0.000 0.862 69 K HN 0.214 nan 8.250 nan 0.000 0.534 70 T N 4.061 118.644 114.554 0.048 0.000 2.743 70 T HA 0.272 4.625 4.350 0.004 0.000 0.293 70 T C -2.551 172.140 174.700 -0.015 0.000 0.945 70 T CA -1.453 60.662 62.100 0.025 0.000 1.030 70 T CB 1.283 70.157 68.868 0.010 0.000 0.912 70 T HN 0.031 nan 8.240 nan 0.000 0.483 71 P HA 0.235 nan 4.420 nan 0.000 0.268 71 P C 0.951 178.215 177.300 -0.061 0.000 1.204 71 P CA 0.310 63.393 63.100 -0.029 0.000 0.768 71 P CB 0.290 31.980 31.700 -0.018 0.000 0.842 72 G N 2.009 110.776 108.800 -0.055 0.000 2.390 72 G HA2 -0.081 3.881 3.960 0.004 0.000 0.299 72 G HA3 -0.081 3.881 3.960 0.004 0.000 0.299 72 G C 0.390 175.219 174.900 -0.118 0.000 1.002 72 G CA 0.200 45.258 45.100 -0.070 0.000 0.979 72 G HN 0.813 nan 8.290 nan 0.000 0.513 73 A N -1.311 121.433 122.820 -0.126 0.000 2.282 73 A HA 0.977 5.299 4.320 0.004 0.000 0.319 73 A C 0.587 178.080 177.584 -0.152 0.000 1.121 73 A CA 0.051 51.972 52.037 -0.194 0.000 0.836 73 A CB 1.765 20.661 19.000 -0.173 0.000 1.146 73 A HN 1.838 nan 8.150 nan 0.000 0.494 74 V N -1.211 118.585 119.914 -0.196 0.000 3.181 74 V HA 0.783 4.906 4.120 0.004 0.000 0.314 74 V C -0.463 175.544 176.094 -0.146 0.000 1.173 74 V CA -0.861 61.355 62.300 -0.139 0.000 1.052 74 V CB 2.036 33.784 31.823 -0.125 0.000 1.123 74 V HN 0.827 nan 8.190 nan 0.000 0.454 75 N N 0.014 118.644 118.700 -0.117 0.000 2.752 75 N HA 0.553 5.295 4.740 0.004 0.000 0.260 75 N C 0.474 175.831 175.510 -0.255 0.000 1.562 75 N CA 0.230 53.215 53.050 -0.110 0.000 0.788 75 N CB 1.013 39.484 38.487 -0.027 0.000 1.192 75 N HN 1.014 nan 8.380 nan 0.000 0.503 76 A N 0.291 122.969 122.820 -0.236 0.000 1.972 76 A HA -0.085 4.238 4.320 0.004 0.000 0.219 76 A C 1.879 179.277 177.584 -0.311 0.000 1.169 76 A CA 1.146 53.020 52.037 -0.272 0.000 0.635 76 A CB -0.478 18.467 19.000 -0.092 0.000 0.810 76 A HN 0.650 nan 8.150 nan 0.000 0.446 77 c N -1.698 116.870 118.600 -0.054 0.000 2.562 77 c HA 0.199 4.772 4.570 0.004 0.000 0.266 77 c C 0.631 174.713 174.090 -0.013 0.000 1.382 77 c CA 0.208 56.546 56.329 0.016 0.000 1.742 77 c CB -2.026 40.565 42.510 0.135 0.000 1.812 77 c HN 0.796 nan 8.230 nan 0.000 0.559 78 H N -0.935 118.188 119.070 0.088 0.000 2.748 78 H HA -0.138 4.421 4.556 0.004 0.000 0.322 78 H C -0.449 174.903 175.328 0.040 0.000 1.208 78 H CA 0.279 56.357 56.048 0.051 0.000 1.151 78 H CB -1.596 28.192 29.762 0.043 0.000 1.505 78 H HN 0.462 nan 8.280 nan 0.000 0.429 79 L N -0.210 121.069 121.223 0.093 0.000 2.424 79 L HA 0.453 4.796 4.340 0.004 0.000 0.258 79 L C 0.232 177.113 176.870 0.017 0.000 0.995 79 L CA -0.922 53.953 54.840 0.058 0.000 0.821 79 L CB 2.214 44.305 42.059 0.053 0.000 1.383 79 L HN 0.219 nan 8.230 nan 0.000 0.410 80 S N -0.370 115.327 115.700 -0.005 0.000 2.565 80 S HA 0.090 4.563 4.470 0.004 0.000 0.276 80 S C 1.054 175.590 174.600 -0.106 0.000 1.326 80 S CA -0.672 57.500 58.200 -0.046 0.000 1.045 80 S CB 0.983 64.162 63.200 -0.034 0.000 0.918 80 S HN 0.717 nan 8.310 nan 0.000 0.505 81 c N 3.504 121.969 118.600 -0.225 0.000 2.419 81 c HA -0.025 4.547 4.570 0.004 0.000 0.283 81 c C 3.003 176.861 174.090 -0.387 0.000 1.373 81 c CA 1.003 57.046 56.329 -0.478 0.000 1.781 81 c CB -1.862 39.971 42.510 -1.128 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 0.992 116.568 115.700 -0.208 0.000 2.400 82 S HA -0.143 4.329 4.470 0.004 0.000 0.232 82 S C 2.021 176.602 174.600 -0.032 0.000 1.025 82 S CA 1.484 59.635 58.200 -0.082 0.000 0.993 82 S CB -0.233 62.944 63.200 -0.038 0.000 0.808 82 S HN 0.655 nan 8.310 nan 0.000 0.478 83 A N 0.940 123.740 122.820 -0.032 0.000 2.070 83 A HA 0.136 4.459 4.320 0.004 0.000 0.220 83 A C 1.839 179.438 177.584 0.025 0.000 1.159 83 A CA 0.997 53.036 52.037 0.003 0.000 0.656 83 A CB -0.526 18.480 19.000 0.009 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.889 120.348 121.223 0.023 0.000 2.612 84 L HA 0.176 4.518 4.340 0.004 0.000 0.230 84 L C 0.934 177.869 176.870 0.107 0.000 1.140 84 L CA 0.052 54.941 54.840 0.080 0.000 0.896 84 L CB -0.112 42.022 42.059 0.124 0.000 1.065 84 L HN 0.308 nan 8.230 nan 0.000 0.447 85 L N -1.031 120.243 121.223 0.086 0.000 2.808 85 L HA 0.219 4.561 4.340 0.004 0.000 0.246 85 L C 0.621 177.532 176.870 0.068 0.000 1.153 85 L CA -0.139 54.762 54.840 0.101 0.000 0.956 85 L CB 0.229 42.361 42.059 0.120 0.000 1.270 85 L HN 0.285 nan 8.230 nan 0.000 0.528 86 Q N 0.139 119.973 119.800 0.056 0.000 2.382 86 Q HA 0.027 4.370 4.340 0.004 0.000 0.229 86 Q C 0.119 176.150 176.000 0.052 0.000 1.006 86 Q CA -0.370 55.459 55.803 0.043 0.000 0.916 86 Q CB 1.256 30.016 28.738 0.036 0.000 1.235 86 Q HN 0.013 nan 8.270 nan 0.000 0.512 87 D N 0.117 120.537 120.400 0.033 0.000 2.194 87 D HA -0.084 4.558 4.640 0.004 0.000 0.204 87 D C 0.147 176.486 176.300 0.066 0.000 0.964 87 D CA 0.838 54.851 54.000 0.022 0.000 0.846 87 D CB 0.079 40.857 40.800 -0.037 0.000 0.962 87 D HN 0.322 nan 8.370 nan 0.000 0.490 88 N N 1.303 120.035 118.700 0.052 0.000 2.411 88 N HA 0.015 4.757 4.740 0.004 0.000 0.259 88 N C 0.820 176.374 175.510 0.073 0.000 1.103 88 N CA -0.099 52.991 53.050 0.066 0.000 0.954 88 N CB 0.629 39.136 38.487 0.034 0.000 1.085 88 N HN 0.142 nan 8.380 nan 0.000 0.485 89 I N 1.311 121.937 120.570 0.093 0.000 3.749 89 I HA 0.185 4.357 4.170 0.004 0.000 0.314 89 I C 1.511 177.635 176.117 0.012 0.000 1.267 89 I CA -0.224 61.098 61.300 0.037 0.000 1.169 89 I CB -0.035 37.940 38.000 -0.040 0.000 1.009 89 I HN 0.317 nan 8.210 nan 0.000 0.444 90 A N 1.922 124.749 122.820 0.012 0.000 1.883 90 A HA -0.221 4.102 4.320 0.004 0.000 0.217 90 A C 1.945 179.525 177.584 -0.007 0.000 1.186 90 A CA 2.268 54.300 52.037 -0.008 0.000 0.624 90 A CB -0.580 18.418 19.000 -0.004 0.000 0.822 90 A HN 0.501 nan 8.150 nan 0.000 0.444 91 D N -0.179 120.229 120.400 0.014 0.000 2.144 91 D HA 0.002 4.645 4.640 0.004 0.000 0.200 91 D C 2.238 178.563 176.300 0.041 0.000 0.978 91 D CA 1.406 55.420 54.000 0.023 0.000 0.833 91 D CB -0.445 40.374 40.800 0.031 0.000 0.961 91 D HN 0.429 nan 8.370 nan 0.000 0.470 92 A N 0.656 123.516 122.820 0.067 0.000 1.933 92 A HA -0.120 4.203 4.320 0.004 0.000 0.218 92 A C 2.507 180.190 177.584 0.164 0.000 1.175 92 A CA 1.024 53.147 52.037 0.144 0.000 0.628 92 A CB -0.633 18.447 19.000 0.133 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.375 119.579 119.914 0.066 0.000 2.379 93 V HA -0.183 3.939 4.120 0.004 0.000 0.245 93 V C 3.028 178.994 176.094 -0.212 0.000 1.044 93 V CA 1.762 64.006 62.300 -0.093 0.000 1.036 93 V CB -0.974 30.761 31.823 -0.147 0.000 0.664 93 V HN 0.605 nan 8.190 nan 0.000 0.453 94 A N -1.334 121.410 122.820 -0.127 0.000 1.933 94 A HA -0.278 4.045 4.320 0.004 0.000 0.218 94 A C 2.381 179.906 177.584 -0.099 0.000 1.175 94 A CA 2.030 53.992 52.037 -0.126 0.000 0.628 94 A CB -1.078 17.889 19.000 -0.055 0.000 0.814 94 A HN 0.602 nan 8.150 nan 0.000 0.444 95 c N -0.936 117.637 118.600 -0.044 0.000 2.457 95 c HA 0.229 4.801 4.570 0.004 0.000 0.278 95 c C 3.148 177.171 174.090 -0.112 0.000 1.309 95 c CA 0.925 57.242 56.329 -0.019 0.000 1.735 95 c CB -1.246 41.302 42.510 0.064 0.000 1.992 95 c HN 0.666 nan 8.230 nan 0.000 0.493 96 A N 0.440 123.181 122.820 -0.130 0.000 1.933 96 A HA -0.166 4.156 4.320 0.004 0.000 0.218 96 A C 2.204 179.690 177.584 -0.163 0.000 1.175 96 A CA 1.755 53.690 52.037 -0.169 0.000 0.628 96 A CB -0.562 18.081 19.000 -0.596 0.000 0.814 96 A HN 0.745 nan 8.150 nan 0.000 0.444 97 K N -0.874 119.339 120.400 -0.312 0.000 2.057 97 K HA -0.187 4.136 4.320 0.004 0.000 0.207 97 K C 2.319 178.906 176.600 -0.022 0.000 1.049 97 K CA 1.559 57.654 56.287 -0.321 0.000 0.931 97 K CB -0.148 31.934 32.500 -0.698 0.000 0.714 97 K HN 0.344 nan 8.250 nan 0.000 0.440 98 R N 1.385 121.842 120.500 -0.072 0.000 2.081 98 R HA -0.102 4.241 4.340 0.004 0.000 0.235 98 R C 1.871 178.091 176.300 -0.134 0.000 1.131 98 R CA 1.376 57.469 56.100 -0.012 0.000 0.960 98 R CB -0.800 29.523 30.300 0.038 0.000 0.856 98 R HN -0.029 nan 8.270 nan 0.000 0.436 99 V N 0.690 120.321 119.914 -0.470 0.000 2.287 99 V HA -0.234 3.888 4.120 0.004 0.000 0.248 99 V C 2.215 178.073 176.094 -0.393 0.000 1.053 99 V CA 1.908 63.629 62.300 -0.964 0.000 1.027 99 V CB -0.629 30.440 31.823 -1.257 0.000 0.646 99 V HN 0.465 nan 8.190 nan 0.000 0.447 100 V N -1.853 117.999 119.914 -0.104 0.000 3.510 100 V HA 0.031 4.153 4.120 0.004 0.000 0.270 100 V C 2.109 178.224 176.094 0.036 0.000 1.201 100 V CA 1.194 63.500 62.300 0.010 0.000 1.166 100 V CB -1.019 30.901 31.823 0.161 0.000 0.825 100 V HN 0.381 nan 8.190 nan 0.000 0.484 101 R N 0.185 120.721 120.500 0.059 0.000 2.276 101 R HA 0.077 4.420 4.340 0.004 0.000 0.203 101 R C 0.319 176.641 176.300 0.035 0.000 1.017 101 R CA 0.405 56.543 56.100 0.064 0.000 1.010 101 R CB -0.004 30.358 30.300 0.103 0.000 0.900 101 R HN 0.550 nan 8.270 nan 0.000 0.469 102 D N -0.229 120.190 120.400 0.031 0.000 2.358 102 D HA 0.036 4.678 4.640 0.004 0.000 0.244 102 D C -1.272 175.021 176.300 -0.013 0.000 1.163 102 D CA -1.784 52.237 54.000 0.035 0.000 0.945 102 D CB 0.711 41.565 40.800 0.090 0.000 1.152 102 D HN -0.106 nan 8.370 nan 0.000 0.451 103 P HA -0.212 nan 4.420 nan 0.000 0.216 103 P C 0.882 178.152 177.300 -0.051 0.000 1.150 103 P CA 1.420 64.500 63.100 -0.033 0.000 0.843 103 P CB 0.328 32.012 31.700 -0.027 0.000 0.787 104 Q N -0.666 119.098 119.800 -0.060 0.000 2.226 104 Q HA 0.017 4.360 4.340 0.004 0.000 0.204 104 Q C 1.536 177.466 176.000 -0.116 0.000 0.975 104 Q CA 0.859 56.617 55.803 -0.076 0.000 0.866 104 Q CB -0.508 28.181 28.738 -0.081 0.000 0.915 104 Q HN 0.319 nan 8.270 nan 0.000 0.440 105 G N 1.216 109.942 108.800 -0.123 0.000 2.574 105 G HA2 -0.385 3.578 3.960 0.004 0.000 0.286 105 G HA3 -0.385 3.578 3.960 0.004 0.000 0.286 105 G C 0.519 175.290 174.900 -0.214 0.000 1.212 105 G CA 0.195 45.199 45.100 -0.160 0.000 0.979 105 G HN 0.360 nan 8.290 nan 0.000 0.557 106 I N 1.690 122.032 120.570 -0.381 0.000 2.567 106 I HA 0.038 4.211 4.170 0.004 0.000 0.257 106 I C 2.611 178.511 176.117 -0.363 0.000 1.184 106 I CA 1.839 62.818 61.300 -0.536 0.000 1.451 106 I CB -0.245 37.021 38.000 -1.223 0.000 1.089 106 I HN 0.483 nan 8.210 nan 0.000 0.441 107 R N 0.297 120.622 120.500 -0.292 0.000 2.285 107 R HA -0.012 4.331 4.340 0.004 0.000 0.213 107 R C 2.237 178.561 176.300 0.040 0.000 1.068 107 R CA 0.811 56.905 56.100 -0.010 0.000 1.004 107 R CB -0.443 29.866 30.300 0.015 0.000 0.873 107 R HN 0.459 nan 8.270 nan 0.000 0.467 108 A N 0.534 123.309 122.820 -0.075 0.000 2.024 108 A HA -0.136 4.186 4.320 0.004 0.000 0.220 108 A C 0.308 177.803 177.584 -0.150 0.000 1.164 108 A CA 0.697 52.611 52.037 -0.205 0.000 0.643 108 A CB -0.174 18.533 19.000 -0.487 0.000 0.806 108 A HN 0.293 nan 8.150 nan 0.000 0.451 109 W N -0.066 121.251 121.300 0.029 0.000 2.316 109 W HA 0.386 5.048 4.660 0.004 0.000 0.308 109 W C 0.645 177.247 176.519 0.138 0.000 1.106 109 W CA -0.848 56.554 57.345 0.097 0.000 1.262 109 W CB 1.168 30.696 29.460 0.113 0.000 1.233 109 W HN -0.037 nan 8.180 nan 0.000 0.447 110 V N 3.744 123.832 119.914 0.291 0.000 2.469 110 V HA -0.340 3.782 4.120 0.004 0.000 0.251 110 V C 2.323 178.530 176.094 0.189 0.000 1.064 110 V CA 2.532 64.953 62.300 0.202 0.000 1.066 110 V CB -1.032 30.867 31.823 0.127 0.000 0.667 110 V HN 0.730 nan 8.190 nan 0.000 0.461 111 A N -0.824 122.132 122.820 0.226 0.000 1.940 111 A HA -0.304 4.019 4.320 0.004 0.000 0.219 111 A C 1.944 179.592 177.584 0.106 0.000 1.176 111 A CA 2.057 54.178 52.037 0.139 0.000 0.631 111 A CB -0.910 18.203 19.000 0.188 0.000 0.814 111 A HN 0.762 nan 8.150 nan 0.000 0.446 112 W N 0.581 121.913 121.300 0.054 0.000 2.358 112 W HA -0.184 4.479 4.660 0.004 0.000 0.303 112 W C 2.287 178.787 176.519 -0.031 0.000 1.208 112 W CA 1.985 59.327 57.345 -0.005 0.000 1.274 112 W CB -0.125 29.340 29.460 0.008 0.000 1.138 112 W HN 0.261 nan 8.180 nan 0.000 0.515 113 R N 0.150 120.715 120.500 0.108 0.000 2.073 113 R HA -0.177 4.166 4.340 0.004 0.000 0.234 113 R C 1.998 178.158 176.300 -0.233 0.000 1.134 113 R CA 2.001 58.051 56.100 -0.084 0.000 0.952 113 R CB -0.767 29.593 30.300 0.099 0.000 0.850 113 R HN 0.163 nan 8.270 nan 0.000 0.433 114 N N 0.284 118.881 118.700 -0.172 0.000 2.142 114 N HA -0.124 4.619 4.740 0.004 0.000 0.186 114 N C 1.248 176.553 175.510 -0.342 0.000 1.023 114 N CA 1.315 54.234 53.050 -0.218 0.000 0.852 114 N CB -0.012 38.366 38.487 -0.181 0.000 0.998 114 N HN 0.298 nan 8.380 nan 0.000 0.424 115 R N -1.171 119.060 120.500 -0.447 0.000 2.476 115 R HA 0.372 4.715 4.340 0.004 0.000 0.276 115 R C 0.729 176.766 176.300 -0.440 0.000 0.941 115 R CA 0.120 55.869 56.100 -0.584 0.000 1.088 115 R CB -0.167 29.403 30.300 -1.216 0.000 1.216 115 R HN 0.201 nan 8.270 nan 0.000 0.533 116 c N 0.193 118.461 118.600 -0.553 0.000 2.878 116 c HA 0.176 4.749 4.570 0.004 0.000 0.490 116 c C 1.136 174.765 174.090 -0.768 0.000 1.339 116 c CA -0.264 55.721 56.329 -0.575 0.000 2.353 116 c CB 0.193 42.278 42.510 -0.708 0.000 3.174 116 c HN 0.448 nan 8.230 nan 0.000 0.569 117 Q N 2.147 121.218 119.800 -1.216 0.000 2.286 117 Q HA 0.027 4.370 4.340 0.004 0.000 0.290 117 Q C -0.084 175.663 176.000 -0.423 0.000 1.049 117 Q CA 0.901 56.092 55.803 -1.020 0.000 0.923 117 Q CB -0.087 28.069 28.738 -0.970 0.000 1.183 117 Q HN 0.665 nan 8.270 nan 0.000 0.383 118 N N 1.792 120.353 118.700 -0.233 0.000 2.725 118 N HA -0.231 4.512 4.740 0.004 0.000 0.249 118 N C -1.067 174.383 175.510 -0.101 0.000 1.103 118 N CA 0.536 53.517 53.050 -0.114 0.000 0.707 118 N CB -0.374 38.055 38.487 -0.097 0.000 1.043 118 N HN 0.547 nan 8.380 nan 0.000 0.553 119 R N 0.132 120.572 120.500 -0.101 0.000 2.919 119 R HA 0.297 4.640 4.340 0.004 0.000 0.260 119 R C -0.674 175.628 176.300 0.002 0.000 1.067 119 R CA -0.836 55.233 56.100 -0.052 0.000 1.003 119 R CB 0.734 31.002 30.300 -0.053 0.000 1.192 119 R HN -0.030 nan 8.270 nan 0.000 0.488 120 D N 2.052 122.462 120.400 0.016 0.000 2.453 120 D HA 0.060 4.702 4.640 0.004 0.000 0.223 120 D C 0.936 177.275 176.300 0.065 0.000 1.183 120 D CA -0.221 53.796 54.000 0.028 0.000 0.933 120 D CB 0.867 41.669 40.800 0.003 0.000 1.038 120 D HN 0.383 nan 8.370 nan 0.000 0.513 121 V N 1.954 121.948 119.914 0.134 0.000 3.623 121 V HA 0.133 4.255 4.120 0.004 0.000 0.271 121 V C 1.967 178.203 176.094 0.237 0.000 1.248 121 V CA 0.145 62.621 62.300 0.295 0.000 1.156 121 V CB -0.581 31.443 31.823 0.336 0.000 0.870 121 V HN 0.268 nan 8.190 nan 0.000 0.453 122 R N 1.738 122.299 120.500 0.101 0.000 2.105 122 R HA -0.213 4.129 4.340 0.004 0.000 0.239 122 R C 2.477 178.790 176.300 0.022 0.000 1.135 122 R CA 2.128 58.270 56.100 0.069 0.000 0.967 122 R CB -0.458 29.863 30.300 0.035 0.000 0.861 122 R HN 0.882 nan 8.270 nan 0.000 0.442 123 Q N -0.259 119.486 119.800 -0.092 0.000 2.152 123 Q HA -0.235 4.107 4.340 0.004 0.000 0.206 123 Q C 1.176 177.075 176.000 -0.168 0.000 0.985 123 Q CA 1.813 57.503 55.803 -0.188 0.000 0.863 123 Q CB -0.592 27.946 28.738 -0.334 0.000 0.904 123 Q HN 0.424 nan 8.270 nan 0.000 0.422 124 Y N 1.060 121.410 120.300 0.083 0.000 2.497 124 Y HA -0.061 4.491 4.550 0.003 0.000 0.292 124 Y C 2.133 178.075 175.900 0.069 0.000 1.137 124 Y CA 1.081 59.240 58.100 0.100 0.000 1.285 124 Y CB 0.195 38.738 38.460 0.138 0.000 0.991 124 Y HN 0.255 nan 8.280 nan 0.000 0.556 125 V N -4.206 115.809 119.914 0.169 0.000 3.432 125 V HA 0.231 4.353 4.120 0.004 0.000 0.298 125 V C 0.318 176.448 176.094 0.059 0.000 1.464 125 V CA -0.416 61.948 62.300 0.106 0.000 1.046 125 V CB -0.061 31.828 31.823 0.110 0.000 0.887 125 V HN -0.106 nan 8.190 nan 0.000 0.441 126 Q N 2.042 121.868 119.800 0.043 0.000 2.300 126 Q HA 0.418 4.760 4.340 0.004 0.000 0.280 126 Q C 1.430 177.441 176.000 0.018 0.000 1.033 126 Q CA 1.394 57.211 55.803 0.023 0.000 0.903 126 Q CB 0.550 29.291 28.738 0.006 0.000 1.195 126 Q HN 0.993 nan 8.270 nan 0.000 0.386 127 G N 1.787 110.596 108.800 0.016 0.000 2.179 127 G HA2 -0.317 3.646 3.960 0.004 0.000 0.260 127 G HA3 -0.317 3.646 3.960 0.004 0.000 0.260 127 G C 0.769 175.676 174.900 0.012 0.000 0.977 127 G CA 0.205 45.312 45.100 0.012 0.000 0.641 127 G HN 0.658 nan 8.290 nan 0.000 0.533 128 c N 0.725 119.334 118.600 0.015 0.000 2.618 128 c HA 0.536 5.108 4.570 0.004 0.000 0.264 128 c C 2.310 176.405 174.090 0.009 0.000 1.334 128 c CA 0.603 56.938 56.329 0.009 0.000 1.731 128 c CB -0.960 41.555 42.510 0.008 0.000 1.852 128 c HN 2.093 nan 8.230 nan 0.000 0.566 129 G N 1.195 110.002 108.800 0.012 0.000 2.182 129 G HA2 -0.149 3.813 3.960 0.004 0.000 0.248 129 G HA3 -0.149 3.813 3.960 0.004 0.000 0.248 129 G C -0.019 174.889 174.900 0.013 0.000 1.042 129 G CA 0.587 45.694 45.100 0.012 0.000 0.775 129 G HN 0.911 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556