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 1cj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNA 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 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 1 K CB 0.000 32.351 32.500 -0.248 0.000 1.064 2 V N 5.224 125.098 119.914 -0.067 0.000 2.328 2 V HA 0.410 4.532 4.120 0.004 0.000 0.278 2 V C -0.278 175.822 176.094 0.009 0.000 1.021 2 V CA -0.603 61.719 62.300 0.037 0.000 0.838 2 V CB 0.308 32.153 31.823 0.036 0.000 0.999 2 V HN 0.555 nan 8.190 nan 0.000 0.447 3 F N 2.545 122.502 119.950 0.011 0.000 2.450 3 F HA 0.251 4.780 4.527 0.003 0.000 0.339 3 F C 1.144 176.910 175.800 -0.057 0.000 1.146 3 F CA 0.114 58.084 58.000 -0.049 0.000 1.267 3 F CB 0.545 39.470 39.000 -0.124 0.000 1.178 3 F HN 0.457 nan 8.300 nan 0.000 0.585 4 E N 1.501 121.754 120.200 0.088 0.000 2.319 4 E HA 0.185 4.538 4.350 0.004 0.000 0.268 4 E C 1.010 177.540 176.600 -0.117 0.000 1.050 4 E CA -0.601 55.810 56.400 0.019 0.000 0.878 4 E CB 1.254 30.958 29.700 0.007 0.000 1.066 4 E HN 0.537 nan 8.360 nan 0.000 0.406 5 R N 1.450 121.852 120.500 -0.163 0.000 2.154 5 R HA -0.250 4.093 4.340 0.004 0.000 0.236 5 R C 1.856 178.040 176.300 -0.194 0.000 1.121 5 R CA 2.526 58.448 56.100 -0.297 0.000 0.915 5 R CB -0.559 29.713 30.300 -0.047 0.000 0.856 5 R HN 0.679 nan 8.270 nan 0.000 0.431 6 c N 0.502 119.056 118.600 -0.076 0.000 2.422 6 c HA -0.043 4.529 4.570 0.004 0.000 0.279 6 c C 2.556 176.626 174.090 -0.034 0.000 1.305 6 c CA 0.760 57.064 56.329 -0.042 0.000 1.757 6 c CB -0.944 41.558 42.510 -0.014 0.000 1.962 6 c HN 0.661 nan 8.230 nan 0.000 0.499 7 E N 0.689 120.880 120.200 -0.014 0.000 2.051 7 E HA -0.231 4.121 4.350 0.004 0.000 0.192 7 E C 2.070 178.696 176.600 0.044 0.000 0.991 7 E CA 1.103 57.529 56.400 0.045 0.000 0.799 7 E CB -0.191 29.567 29.700 0.097 0.000 0.748 7 E HN 0.514 nan 8.360 nan 0.000 0.449 8 L N 0.947 122.147 121.223 -0.039 0.000 2.046 8 L HA -0.081 4.261 4.340 0.004 0.000 0.208 8 L C 2.277 179.025 176.870 -0.205 0.000 1.077 8 L CA 2.132 56.812 54.840 -0.265 0.000 0.747 8 L CB -0.718 41.038 42.059 -0.506 0.000 0.896 8 L HN 0.173 nan 8.230 nan 0.000 0.432 9 A N -0.302 122.437 122.820 -0.135 0.000 1.883 9 A HA -0.227 4.096 4.320 0.004 0.000 0.217 9 A C 2.424 179.983 177.584 -0.043 0.000 1.186 9 A CA 1.893 53.892 52.037 -0.064 0.000 0.624 9 A CB -0.552 18.435 19.000 -0.022 0.000 0.822 9 A HN 0.512 nan 8.150 nan 0.000 0.444 10 R N -1.078 119.402 120.500 -0.033 0.000 2.092 10 R HA -0.066 4.276 4.340 0.004 0.000 0.231 10 R C 2.236 178.518 176.300 -0.030 0.000 1.119 10 R CA 1.659 57.748 56.100 -0.018 0.000 0.970 10 R CB -0.670 29.628 30.300 -0.004 0.000 0.864 10 R HN 0.538 nan 8.270 nan 0.000 0.440 11 T N 1.765 116.292 114.554 -0.047 0.000 2.708 11 T HA -0.070 4.282 4.350 0.004 0.000 0.266 11 T C 1.914 176.554 174.700 -0.100 0.000 1.037 11 T CA 1.006 63.070 62.100 -0.060 0.000 1.146 11 T CB -0.140 68.687 68.868 -0.068 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.435 12 L N 0.671 121.814 121.223 -0.134 0.000 2.083 12 L HA -0.108 4.235 4.340 0.004 0.000 0.209 12 L C 2.686 179.490 176.870 -0.110 0.000 1.083 12 L CA 1.382 56.134 54.840 -0.147 0.000 0.752 12 L CB -0.493 41.483 42.059 -0.138 0.000 0.899 12 L HN 0.236 nan 8.230 nan 0.000 0.433 13 K N 0.460 120.825 120.400 -0.058 0.000 2.057 13 K HA -0.214 4.108 4.320 0.004 0.000 0.207 13 K C 2.316 178.896 176.600 -0.033 0.000 1.049 13 K CA 1.319 57.590 56.287 -0.027 0.000 0.931 13 K CB -0.005 32.493 32.500 -0.003 0.000 0.714 13 K HN 0.056 nan 8.250 nan 0.000 0.440 14 R N 0.246 120.724 120.500 -0.037 0.000 2.120 14 R HA -0.006 4.336 4.340 0.004 0.000 0.234 14 R C 1.725 177.997 176.300 -0.047 0.000 1.123 14 R CA 1.036 57.118 56.100 -0.031 0.000 0.975 14 R CB -0.029 30.256 30.300 -0.025 0.000 0.866 14 R HN 0.225 nan 8.270 nan 0.000 0.446 15 L N -0.481 120.695 121.223 -0.078 0.000 2.627 15 L HA 0.197 4.540 4.340 0.004 0.000 0.233 15 L C 0.861 177.654 176.870 -0.129 0.000 1.144 15 L CA 0.384 55.160 54.840 -0.107 0.000 0.892 15 L CB 0.318 42.293 42.059 -0.140 0.000 1.039 15 L HN 0.455 nan 8.230 nan 0.000 0.442 16 G N -0.283 108.464 108.800 -0.089 0.000 2.182 16 G HA2 -0.271 3.692 3.960 0.004 0.000 0.248 16 G HA3 -0.271 3.692 3.960 0.004 0.000 0.248 16 G C 0.716 175.575 174.900 -0.068 0.000 1.042 16 G CA 0.164 45.233 45.100 -0.053 0.000 0.775 16 G HN 0.148 nan 8.290 nan 0.000 0.501 17 M N -0.049 119.471 119.600 -0.133 0.000 2.510 17 M HA 0.143 4.625 4.480 0.004 0.000 0.256 17 M C 0.867 177.240 176.300 0.122 0.000 1.132 17 M CA 0.159 55.341 55.300 -0.196 0.000 1.105 17 M CB -0.417 31.826 32.600 -0.595 0.000 1.375 17 M HN 0.258 nan 8.290 nan 0.000 0.477 18 D N 1.371 121.841 120.400 0.117 0.000 2.349 18 D HA 0.289 4.931 4.640 0.004 0.000 0.266 18 D C 1.184 177.595 176.300 0.186 0.000 1.293 18 D CA 1.269 55.373 54.000 0.173 0.000 0.926 18 D CB 0.047 40.910 40.800 0.105 0.000 1.090 18 D HN 0.581 nan 8.370 nan 0.000 0.502 19 G N 3.638 112.574 108.800 0.227 0.000 2.143 19 G HA2 -0.333 3.630 3.960 0.004 0.000 0.249 19 G HA3 -0.333 3.630 3.960 0.004 0.000 0.249 19 G C 0.254 175.253 174.900 0.165 0.000 0.981 19 G CA 0.102 45.294 45.100 0.152 0.000 0.665 19 G HN 0.590 nan 8.290 nan 0.000 0.528 20 Y N 2.559 122.971 120.300 0.187 0.000 2.677 20 Y HA 0.346 4.898 4.550 0.004 0.000 0.335 20 Y C 1.498 177.479 175.900 0.135 0.000 1.162 20 Y CA 0.428 58.625 58.100 0.161 0.000 1.483 20 Y CB 0.316 38.892 38.460 0.193 0.000 1.209 20 Y HN 0.359 nan 8.280 nan 0.000 0.528 21 R N 4.006 124.228 120.500 -0.464 0.000 3.525 21 R HA -0.208 4.135 4.340 0.004 0.000 0.276 21 R C 0.999 177.209 176.300 -0.150 0.000 1.116 21 R CA 0.948 56.854 56.100 -0.324 0.000 0.745 21 R CB -2.290 27.826 30.300 -0.307 0.000 1.185 21 R HN 1.435 nan 8.270 nan 0.000 0.454 22 G N -0.561 108.181 108.800 -0.096 0.000 2.162 22 G HA2 -0.329 3.634 3.960 0.004 0.000 0.260 22 G HA3 -0.329 3.634 3.960 0.004 0.000 0.260 22 G C 0.247 175.103 174.900 -0.073 0.000 0.976 22 G CA 0.360 45.419 45.100 -0.067 0.000 0.655 22 G HN 0.421 nan 8.290 nan 0.000 0.533 23 I N 2.489 123.019 120.570 -0.068 0.000 2.304 23 I HA 0.402 4.575 4.170 0.004 0.000 0.291 23 I C 1.154 177.251 176.117 -0.034 0.000 1.018 23 I CA -0.244 60.940 61.300 -0.194 0.000 1.260 23 I CB 1.501 39.167 38.000 -0.556 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.566 121.251 115.700 -0.024 0.000 2.584 24 S HA 0.099 4.572 4.470 0.004 0.000 0.270 24 S C 1.007 175.713 174.600 0.176 0.000 1.346 24 S CA -0.636 57.616 58.200 0.087 0.000 1.018 24 S CB 1.165 64.411 63.200 0.077 0.000 0.899 24 S HN 0.618 nan 8.310 nan 0.000 0.542 25 L N 2.489 123.858 121.223 0.243 0.000 2.042 25 L HA -0.010 4.332 4.340 0.004 0.000 0.210 25 L C 2.646 179.667 176.870 0.252 0.000 1.076 25 L CA 2.447 57.466 54.840 0.299 0.000 0.749 25 L CB -1.458 40.711 42.059 0.183 0.000 0.893 25 L HN 0.969 nan 8.230 nan 0.000 0.432 26 A N -0.912 122.023 122.820 0.192 0.000 2.019 26 A HA -0.201 4.122 4.320 0.004 0.000 0.219 26 A C 2.113 179.800 177.584 0.171 0.000 1.164 26 A CA 1.739 53.901 52.037 0.209 0.000 0.644 26 A CB -0.699 18.431 19.000 0.216 0.000 0.805 26 A HN 0.622 nan 8.150 nan 0.000 0.449 27 N N -1.054 117.722 118.700 0.126 0.000 2.171 27 N HA -0.153 4.590 4.740 0.004 0.000 0.184 27 N C 1.611 177.144 175.510 0.039 0.000 1.021 27 N CA 1.313 54.423 53.050 0.101 0.000 0.854 27 N CB -0.353 38.134 38.487 -0.000 0.000 0.994 27 N HN 0.775 nan 8.380 nan 0.000 0.426 28 W N 1.199 122.506 121.300 0.012 0.000 2.363 28 W HA -0.003 4.659 4.660 0.003 0.000 0.296 28 W C 2.402 178.953 176.519 0.054 0.000 1.212 28 W CA 0.183 57.506 57.345 -0.036 0.000 1.260 28 W CB -0.123 29.306 29.460 -0.051 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.852 118.909 119.600 0.269 0.000 2.117 29 M HA -0.192 4.291 4.480 0.004 0.000 0.262 29 M C 2.200 178.484 176.300 -0.027 0.000 1.065 29 M CA 1.210 56.616 55.300 0.176 0.000 1.114 29 M CB -1.927 30.788 32.600 0.193 0.000 1.361 29 M HN 0.198 nan 8.290 nan 0.000 0.408 30 c N 0.573 118.993 118.600 -0.300 0.000 2.429 30 c HA -0.158 4.414 4.570 0.004 0.000 0.277 30 c C 2.825 176.881 174.090 -0.057 0.000 1.262 30 c CA 0.882 56.843 56.329 -0.613 0.000 1.733 30 c CB -1.237 41.002 42.510 -0.453 0.000 2.010 30 c HN 0.527 nan 8.230 nan 0.000 0.483 31 L N 2.093 123.369 121.223 0.088 0.000 1.994 31 L HA 0.043 4.385 4.340 0.004 0.000 0.208 31 L C 2.676 179.600 176.870 0.090 0.000 1.071 31 L CA 2.741 57.647 54.840 0.109 0.000 0.745 31 L CB -1.059 40.972 42.059 -0.046 0.000 0.892 31 L HN 0.345 nan 8.230 nan 0.000 0.431 32 A N -0.364 122.555 122.820 0.164 0.000 1.908 32 A HA -0.292 4.030 4.320 0.004 0.000 0.218 32 A C 2.334 179.856 177.584 -0.104 0.000 1.181 32 A CA 2.152 54.236 52.037 0.078 0.000 0.627 32 A CB -0.720 18.352 19.000 0.119 0.000 0.818 32 A HN 0.528 nan 8.150 nan 0.000 0.445 33 K N -0.842 119.423 120.400 -0.224 0.000 2.032 33 K HA -0.187 4.135 4.320 0.004 0.000 0.209 33 K C 1.579 177.764 176.600 -0.692 0.000 1.048 33 K CA 2.056 57.889 56.287 -0.755 0.000 0.927 33 K CB -0.635 31.463 32.500 -0.670 0.000 0.712 33 K HN 0.634 nan 8.250 nan 0.000 0.441 34 W N 1.018 122.225 121.300 -0.155 0.000 2.518 34 W HA 0.067 4.728 4.660 0.002 0.000 0.273 34 W C 2.096 178.582 176.519 -0.055 0.000 1.247 34 W CA 0.300 57.592 57.345 -0.089 0.000 1.288 34 W CB 0.205 29.628 29.460 -0.060 0.000 1.107 34 W HN 0.103 nan 8.180 nan 0.000 0.586 35 E N -0.305 119.957 120.200 0.103 0.000 2.076 35 E HA -0.103 4.249 4.350 0.004 0.000 0.190 35 E C 1.948 178.568 176.600 0.032 0.000 0.979 35 E CA 1.792 58.248 56.400 0.093 0.000 0.807 35 E CB -0.406 29.339 29.700 0.075 0.000 0.761 35 E HN 0.317 nan 8.360 nan 0.000 0.454 36 S N -2.268 113.400 115.700 -0.054 0.000 2.787 36 S HA 0.314 4.787 4.470 0.004 0.000 0.255 36 S C 1.301 175.818 174.600 -0.137 0.000 1.051 36 S CA 0.476 58.637 58.200 -0.064 0.000 1.124 36 S CB 0.991 64.164 63.200 -0.044 0.000 1.104 36 S HN 0.234 nan 8.310 nan 0.000 0.623 37 G N 1.397 110.016 108.800 -0.301 0.000 2.198 37 G HA2 -0.307 3.656 3.960 0.004 0.000 0.260 37 G HA3 -0.307 3.656 3.960 0.004 0.000 0.260 37 G C 0.254 174.971 174.900 -0.305 0.000 1.025 37 G CA 0.120 44.962 45.100 -0.430 0.000 0.769 37 G HN 0.931 nan 8.290 nan 0.000 0.507 38 Y N -2.993 117.258 120.300 -0.083 0.000 4.177 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.227 38 Y C 0.849 176.770 175.900 0.036 0.000 1.154 38 Y CA 0.331 58.403 58.100 -0.048 0.000 1.887 38 Y CB -2.257 36.211 38.460 0.012 0.000 1.594 38 Y HN 0.638 nan 8.280 nan 0.000 0.668 39 N N 0.894 119.653 118.700 0.098 0.000 2.462 39 N HA 0.598 5.340 4.740 0.004 0.000 0.242 39 N C 0.888 176.444 175.510 0.076 0.000 1.010 39 N CA 0.548 53.652 53.050 0.089 0.000 0.939 39 N CB 1.294 39.804 38.487 0.037 0.000 1.127 39 N HN 0.270 nan 8.380 nan 0.000 0.509 40 A N 3.958 126.855 122.820 0.127 0.000 2.070 40 A HA -0.153 4.170 4.320 0.004 0.000 0.220 40 A C 1.640 179.274 177.584 0.082 0.000 1.159 40 A CA 1.211 53.311 52.037 0.104 0.000 0.656 40 A CB -0.147 18.968 19.000 0.191 0.000 0.800 40 A HN 0.797 nan 8.150 nan 0.000 0.453 41 R N -0.782 119.762 120.500 0.072 0.000 2.427 41 R HA 0.586 4.928 4.340 0.004 0.000 0.262 41 R C 0.465 176.808 176.300 0.072 0.000 0.943 41 R CA 0.508 56.653 56.100 0.075 0.000 1.081 41 R CB -0.490 29.843 30.300 0.055 0.000 1.166 41 R HN 0.187 nan 8.270 nan 0.000 0.534 42 A N 1.129 123.986 122.820 0.061 0.000 2.462 42 A HA 0.430 4.752 4.320 0.004 0.000 0.243 42 A C 0.110 177.718 177.584 0.041 0.000 1.076 42 A CA 0.354 52.417 52.037 0.043 0.000 0.773 42 A CB 0.223 19.241 19.000 0.031 0.000 1.010 42 A HN 0.545 nan 8.150 nan 0.000 0.493 43 T N -0.283 114.271 114.554 0.000 0.000 2.916 43 T HA 0.658 5.011 4.350 0.004 0.000 0.305 43 T C -0.958 173.705 174.700 -0.063 0.000 1.119 43 T CA -0.875 61.171 62.100 -0.091 0.000 1.008 43 T CB 1.529 70.324 68.868 -0.122 0.000 1.129 43 T HN 0.585 nan 8.240 nan 0.000 0.480 44 N N 0.462 119.105 118.700 -0.095 0.000 2.478 44 N HA 0.424 5.166 4.740 0.004 0.000 0.291 44 N C -2.115 173.401 175.510 0.009 0.000 1.090 44 N CA -0.609 52.434 53.050 -0.011 0.000 0.911 44 N CB 1.529 40.024 38.487 0.014 0.000 1.546 44 N HN 0.754 nan 8.380 nan 0.000 0.500 45 Y N 2.720 122.977 120.300 -0.071 0.000 2.313 45 Y HA 0.432 4.984 4.550 0.003 0.000 0.332 45 Y C -0.548 175.340 175.900 -0.020 0.000 1.071 45 Y CA -0.534 57.533 58.100 -0.055 0.000 1.169 45 Y CB 0.671 39.108 38.460 -0.039 0.000 1.192 45 Y HN 0.457 nan 8.280 nan 0.000 0.487 46 N N 6.068 124.399 118.700 -0.615 0.000 2.678 46 N HA 0.234 4.977 4.740 0.004 0.000 0.231 46 N C 0.595 175.611 175.510 -0.823 0.000 1.038 46 N CA 0.361 53.112 53.050 -0.498 0.000 0.932 46 N CB 1.556 39.889 38.487 -0.257 0.000 1.176 46 N HN 0.889 nan 8.380 nan 0.000 0.511 47 A N 2.185 124.606 122.820 -0.664 0.000 1.948 47 A HA -0.142 4.180 4.320 0.004 0.000 0.220 47 A C 2.134 179.589 177.584 -0.214 0.000 1.177 47 A CA 2.109 53.906 52.037 -0.401 0.000 0.636 47 A CB -0.861 18.116 19.000 -0.039 0.000 0.815 47 A HN 0.589 nan 8.150 nan 0.000 0.449 48 G N 0.327 109.029 108.800 -0.164 0.000 2.469 48 G HA2 -0.285 3.677 3.960 0.004 0.000 0.219 48 G HA3 -0.285 3.677 3.960 0.004 0.000 0.219 48 G C 1.095 175.943 174.900 -0.088 0.000 1.150 48 G CA 1.546 46.592 45.100 -0.091 0.000 0.763 48 G HN 0.732 nan 8.290 nan 0.000 0.561 49 D N -1.590 118.733 120.400 -0.128 0.000 2.469 49 D HA 0.059 4.701 4.640 0.004 0.000 0.215 49 D C 0.984 177.223 176.300 -0.103 0.000 1.154 49 D CA -0.440 53.503 54.000 -0.095 0.000 0.832 49 D CB -0.213 40.542 40.800 -0.075 0.000 1.008 49 D HN 0.301 nan 8.370 nan 0.000 0.506 50 R N -0.024 120.375 120.500 -0.168 0.000 3.770 50 R HA -0.139 4.203 4.340 0.004 0.000 0.305 50 R C -0.184 176.122 176.300 0.010 0.000 1.184 50 R CA 0.984 57.056 56.100 -0.046 0.000 0.823 50 R CB -2.784 27.560 30.300 0.074 0.000 1.285 50 R HN 0.502 nan 8.270 nan 0.000 0.499 51 S N -1.191 114.443 115.700 -0.110 0.000 2.704 51 S HA 0.755 5.228 4.470 0.004 0.000 0.305 51 S C 0.045 174.649 174.600 0.007 0.000 1.107 51 S CA -0.610 57.583 58.200 -0.012 0.000 0.993 51 S CB 2.879 66.046 63.200 -0.056 0.000 1.110 51 S HN 0.092 nan 8.310 nan 0.000 0.534 52 T N 1.552 116.163 114.554 0.095 0.000 2.893 52 T HA 0.508 4.861 4.350 0.004 0.000 0.293 52 T C -1.693 172.958 174.700 -0.082 0.000 1.027 52 T CA -0.707 61.380 62.100 -0.022 0.000 0.988 52 T CB 1.402 70.197 68.868 -0.121 0.000 1.043 52 T HN 0.625 nan 8.240 nan 0.000 0.461 53 D N 1.636 121.944 120.400 -0.152 0.000 2.198 53 D HA 0.411 5.053 4.640 0.004 0.000 0.245 53 D C -0.920 175.289 176.300 -0.152 0.000 1.079 53 D CA -0.002 54.004 54.000 0.010 0.000 0.854 53 D CB 1.095 41.949 40.800 0.090 0.000 1.148 53 D HN 0.421 nan 8.370 nan 0.000 0.456 54 Y N 0.315 120.720 120.300 0.175 0.000 2.409 54 Y HA 0.503 5.056 4.550 0.005 0.000 0.343 54 Y C 1.155 177.136 175.900 0.134 0.000 0.973 54 Y CA -0.405 57.780 58.100 0.142 0.000 1.064 54 Y CB 2.147 40.686 38.460 0.132 0.000 1.207 54 Y HN 0.637 nan 8.280 nan 0.000 0.452 55 G N 1.962 110.912 108.800 0.249 0.000 2.693 55 G HA2 -0.309 3.653 3.960 0.004 0.000 0.226 55 G HA3 -0.309 3.653 3.960 0.004 0.000 0.226 55 G C 0.699 175.626 174.900 0.045 0.000 1.354 55 G CA 0.012 45.197 45.100 0.140 0.000 0.873 55 G HN 0.867 nan 8.290 nan 0.000 0.562 56 I N -0.958 119.559 120.570 -0.088 0.000 2.335 56 I HA -0.054 4.119 4.170 0.004 0.000 0.251 56 I C 2.003 177.897 176.117 -0.371 0.000 1.129 56 I CA 1.901 63.029 61.300 -0.287 0.000 1.402 56 I CB -0.142 37.566 38.000 -0.487 0.000 1.069 56 I HN 0.377 nan 8.210 nan 0.000 0.424 57 F N 0.593 120.562 119.950 0.033 0.000 2.695 57 F HA 0.219 4.749 4.527 0.004 0.000 0.303 57 F C 0.697 176.589 175.800 0.153 0.000 1.091 57 F CA -0.459 57.531 58.000 -0.017 0.000 1.300 57 F CB -0.230 38.752 39.000 -0.030 0.000 1.071 57 F HN -0.005 nan 8.300 nan 0.000 0.578 58 Q N 1.142 121.126 119.800 0.307 0.000 2.447 58 Q HA -0.209 4.134 4.340 0.004 0.000 0.348 58 Q C -0.233 176.056 176.000 0.482 0.000 1.421 58 Q CA 0.585 56.587 55.803 0.333 0.000 0.978 58 Q CB -1.742 27.159 28.738 0.272 0.000 1.191 58 Q HN 0.461 nan 8.270 nan 0.000 0.371 59 I N 1.187 122.041 120.570 0.474 0.000 2.441 59 I HA 0.075 4.248 4.170 0.004 0.000 0.287 59 I C 1.287 177.686 176.117 0.470 0.000 1.049 59 I CA -0.059 61.513 61.300 0.453 0.000 1.381 59 I CB 0.606 38.828 38.000 0.370 0.000 1.409 59 I HN 0.185 nan 8.210 nan 0.000 0.523 60 N N 3.962 122.960 118.700 0.497 0.000 2.520 60 N HA -0.006 4.736 4.740 0.004 0.000 0.273 60 N C 1.045 176.787 175.510 0.387 0.000 1.155 60 N CA -0.050 53.257 53.050 0.428 0.000 0.967 60 N CB 1.266 39.984 38.487 0.384 0.000 1.092 60 N HN 0.710 nan 8.380 nan 0.000 0.457 61 S N 3.406 119.282 115.700 0.292 0.000 2.515 61 S HA -0.102 4.371 4.470 0.004 0.000 0.231 61 S C 1.726 176.302 174.600 -0.040 0.000 0.987 61 S CA 0.395 58.707 58.200 0.187 0.000 0.936 61 S CB -0.010 63.360 63.200 0.282 0.000 0.766 61 S HN 0.704 nan 8.310 nan 0.000 0.528 62 R N 0.083 120.448 120.500 -0.225 0.000 2.092 62 R HA -0.039 4.304 4.340 0.004 0.000 0.231 62 R C 1.080 176.940 176.300 -0.733 0.000 1.119 62 R CA 1.625 57.381 56.100 -0.574 0.000 0.970 62 R CB -0.130 29.597 30.300 -0.954 0.000 0.864 62 R HN 0.650 nan 8.270 nan 0.000 0.440 63 Y N -3.672 116.409 120.300 -0.365 0.000 2.512 63 Y HA 0.195 4.747 4.550 0.004 0.000 0.268 63 Y C 1.142 176.525 175.900 -0.863 0.000 1.102 63 Y CA -0.651 56.986 58.100 -0.771 0.000 1.261 63 Y CB -0.043 37.636 38.460 -1.301 0.000 1.250 63 Y HN 0.015 nan 8.280 nan 0.000 0.506 64 W N 0.126 121.495 121.300 0.115 0.000 2.699 64 W HA 0.300 4.962 4.660 0.004 0.000 0.265 64 W C 0.515 177.029 176.519 -0.009 0.000 1.210 64 W CA -0.006 57.369 57.345 0.050 0.000 1.414 64 W CB 0.064 29.577 29.460 0.087 0.000 1.043 64 W HN -0.010 nan 8.180 nan 0.000 0.599 65 c N -0.282 118.417 118.600 0.165 0.000 2.971 65 c HA 0.676 5.248 4.570 0.004 0.000 0.310 65 c C -0.534 173.545 174.090 -0.019 0.000 1.285 65 c CA -1.341 55.016 56.329 0.046 0.000 1.593 65 c CB 0.953 43.473 42.510 0.017 0.000 2.076 65 c HN 0.182 nan 8.230 nan 0.000 0.472 66 N N 0.970 119.641 118.700 -0.048 0.000 2.419 66 N HA 0.461 5.203 4.740 0.004 0.000 0.277 66 N C 0.053 175.526 175.510 -0.062 0.000 1.006 66 N CA -0.067 52.956 53.050 -0.046 0.000 0.923 66 N CB 1.010 39.477 38.487 -0.033 0.000 1.140 66 N HN 0.866 nan 8.380 nan 0.000 0.488 67 D N 2.013 122.397 120.400 -0.026 0.000 2.500 67 D HA 0.197 4.840 4.640 0.004 0.000 0.217 67 D C 1.176 177.490 176.300 0.023 0.000 1.159 67 D CA 0.256 54.252 54.000 -0.006 0.000 0.828 67 D CB -0.341 40.500 40.800 0.069 0.000 1.039 67 D HN 0.678 nan 8.370 nan 0.000 0.512 68 G N 2.085 110.892 108.800 0.011 0.000 2.353 68 G HA2 -0.454 3.508 3.960 0.004 0.000 0.258 68 G HA3 -0.454 3.508 3.960 0.004 0.000 0.258 68 G C 1.055 175.967 174.900 0.021 0.000 1.013 68 G CA 0.990 46.097 45.100 0.012 0.000 0.622 68 G HN 0.620 nan 8.290 nan 0.000 0.535 69 K N -0.157 120.268 120.400 0.041 0.000 2.358 69 K HA 0.344 4.667 4.320 0.004 0.000 0.197 69 K C 0.178 176.812 176.600 0.056 0.000 1.025 69 K CA 0.515 56.830 56.287 0.047 0.000 1.104 69 K CB 0.392 32.925 32.500 0.055 0.000 0.855 69 K HN 0.213 nan 8.250 nan 0.000 0.531 70 T N 4.212 118.794 114.554 0.047 0.000 2.743 70 T HA 0.262 4.614 4.350 0.004 0.000 0.293 70 T C -2.557 172.135 174.700 -0.013 0.000 0.945 70 T CA -1.436 60.681 62.100 0.027 0.000 1.030 70 T CB 1.276 70.153 68.868 0.014 0.000 0.912 70 T HN 0.038 nan 8.240 nan 0.000 0.483 71 P HA 0.225 nan 4.420 nan 0.000 0.268 71 P C 0.930 178.196 177.300 -0.056 0.000 1.204 71 P CA 0.274 63.358 63.100 -0.027 0.000 0.768 71 P CB 0.281 31.971 31.700 -0.017 0.000 0.842 72 G N 2.138 110.908 108.800 -0.049 0.000 2.390 72 G HA2 -0.091 3.871 3.960 0.004 0.000 0.299 72 G HA3 -0.091 3.871 3.960 0.004 0.000 0.299 72 G C 0.433 175.274 174.900 -0.098 0.000 1.002 72 G CA 0.189 45.253 45.100 -0.061 0.000 0.979 72 G HN 0.819 nan 8.290 nan 0.000 0.513 73 A N -1.350 121.406 122.820 -0.107 0.000 2.264 73 A HA 0.965 5.287 4.320 0.004 0.000 0.304 73 A C 0.644 178.148 177.584 -0.133 0.000 1.100 73 A CA 0.088 52.029 52.037 -0.160 0.000 0.839 73 A CB 1.572 20.483 19.000 -0.148 0.000 1.121 73 A HN 1.820 nan 8.150 nan 0.000 0.496 74 V N -1.478 118.333 119.914 -0.173 0.000 3.158 74 V HA 0.760 4.883 4.120 0.004 0.000 0.315 74 V C -0.439 175.552 176.094 -0.171 0.000 1.148 74 V CA -0.883 61.328 62.300 -0.149 0.000 1.042 74 V CB 2.028 33.765 31.823 -0.144 0.000 1.101 74 V HN 0.804 nan 8.190 nan 0.000 0.448 75 N N -0.001 118.581 118.700 -0.196 0.000 2.752 75 N HA 0.535 5.278 4.740 0.004 0.000 0.260 75 N C 0.574 175.811 175.510 -0.455 0.000 1.562 75 N CA 0.233 53.145 53.050 -0.231 0.000 0.788 75 N CB 1.000 39.383 38.487 -0.174 0.000 1.192 75 N HN 1.003 nan 8.380 nan 0.000 0.503 76 A N 0.194 122.841 122.820 -0.288 0.000 1.940 76 A HA -0.139 4.183 4.320 0.004 0.000 0.219 76 A C 1.967 179.494 177.584 -0.095 0.000 1.176 76 A CA 1.417 53.337 52.037 -0.195 0.000 0.631 76 A CB -0.597 18.380 19.000 -0.040 0.000 0.814 76 A HN 0.647 nan 8.150 nan 0.000 0.446 77 c N -2.046 116.592 118.600 0.063 0.000 2.522 77 c HA 0.183 4.755 4.570 0.004 0.000 0.271 77 c C 0.638 174.799 174.090 0.118 0.000 1.425 77 c CA 0.225 56.639 56.329 0.141 0.000 1.751 77 c CB -1.958 40.660 42.510 0.179 0.000 1.775 77 c HN 0.788 nan 8.230 nan 0.000 0.557 78 H N -0.870 118.253 119.070 0.088 0.000 2.672 78 H HA -0.126 4.433 4.556 0.004 0.000 0.325 78 H C -0.496 174.856 175.328 0.040 0.000 1.158 78 H CA 0.506 56.584 56.048 0.051 0.000 1.134 78 H CB -1.626 28.161 29.762 0.042 0.000 1.553 78 H HN 0.468 nan 8.280 nan 0.000 0.419 79 L N -0.256 121.005 121.223 0.063 0.000 2.424 79 L HA 0.449 4.792 4.340 0.004 0.000 0.258 79 L C 0.256 177.126 176.870 -0.001 0.000 0.995 79 L CA -0.959 53.906 54.840 0.042 0.000 0.821 79 L CB 2.213 44.298 42.059 0.044 0.000 1.383 79 L HN 0.257 nan 8.230 nan 0.000 0.410 80 S N -0.301 115.388 115.700 -0.017 0.000 2.565 80 S HA 0.081 4.554 4.470 0.004 0.000 0.276 80 S C 1.059 175.587 174.600 -0.120 0.000 1.326 80 S CA -0.635 57.531 58.200 -0.057 0.000 1.045 80 S CB 1.018 64.192 63.200 -0.043 0.000 0.918 80 S HN 0.718 nan 8.310 nan 0.000 0.505 81 c N 3.454 121.909 118.600 -0.240 0.000 2.422 81 c HA -0.011 4.562 4.570 0.004 0.000 0.286 81 c C 3.004 176.848 174.090 -0.410 0.000 1.412 81 c CA 0.948 56.975 56.329 -0.503 0.000 1.786 81 c CB -1.912 39.910 42.510 -1.147 0.000 1.835 81 c HN 0.998 nan 8.230 nan 0.000 0.533 82 S N 1.104 116.673 115.700 -0.220 0.000 2.383 82 S HA -0.152 4.320 4.470 0.004 0.000 0.229 82 S C 2.057 176.632 174.600 -0.041 0.000 1.030 82 S CA 1.530 59.676 58.200 -0.090 0.000 1.002 82 S CB -0.253 62.921 63.200 -0.044 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 0.982 123.777 122.820 -0.042 0.000 2.070 83 A HA 0.092 4.414 4.320 0.004 0.000 0.220 83 A C 1.878 179.473 177.584 0.017 0.000 1.159 83 A CA 1.104 53.139 52.037 -0.004 0.000 0.656 83 A CB -0.572 18.430 19.000 0.003 0.000 0.800 83 A HN 0.612 nan 8.150 nan 0.000 0.453 84 L N -0.888 120.343 121.223 0.013 0.000 2.612 84 L HA 0.158 4.500 4.340 0.004 0.000 0.230 84 L C 1.071 178.003 176.870 0.103 0.000 1.140 84 L CA 0.059 54.941 54.840 0.071 0.000 0.896 84 L CB -0.103 42.024 42.059 0.112 0.000 1.065 84 L HN 0.329 nan 8.230 nan 0.000 0.447 85 L N -1.069 120.205 121.223 0.085 0.000 2.766 85 L HA 0.197 4.540 4.340 0.004 0.000 0.242 85 L C 0.629 177.542 176.870 0.071 0.000 1.136 85 L CA -0.133 54.768 54.840 0.102 0.000 0.933 85 L CB 0.238 42.371 42.059 0.124 0.000 1.241 85 L HN 0.287 nan 8.230 nan 0.000 0.522 86 Q N 0.271 120.105 119.800 0.057 0.000 2.417 86 Q HA 0.004 4.346 4.340 0.004 0.000 0.241 86 Q C 0.155 176.193 176.000 0.064 0.000 1.008 86 Q CA -0.362 55.470 55.803 0.048 0.000 0.901 86 Q CB 1.199 29.960 28.738 0.038 0.000 1.259 86 Q HN 0.025 nan 8.270 nan 0.000 0.489 87 D N 0.368 120.796 120.400 0.046 0.000 2.183 87 D HA -0.103 4.539 4.640 0.004 0.000 0.203 87 D C 0.226 176.592 176.300 0.111 0.000 0.969 87 D CA 0.948 54.975 54.000 0.045 0.000 0.842 87 D CB 0.039 40.821 40.800 -0.030 0.000 0.957 87 D HN 0.354 nan 8.370 nan 0.000 0.484 88 N N 1.340 120.087 118.700 0.078 0.000 2.401 88 N HA 0.012 4.755 4.740 0.004 0.000 0.255 88 N C 0.847 176.403 175.510 0.077 0.000 1.110 88 N CA -0.131 52.970 53.050 0.085 0.000 0.949 88 N CB 0.556 39.069 38.487 0.043 0.000 1.110 88 N HN 0.139 nan 8.380 nan 0.000 0.490 89 I N 1.263 121.883 120.570 0.082 0.000 3.749 89 I HA 0.174 4.347 4.170 0.004 0.000 0.314 89 I C 1.504 177.612 176.117 -0.014 0.000 1.267 89 I CA -0.233 61.072 61.300 0.009 0.000 1.169 89 I CB -0.094 37.844 38.000 -0.102 0.000 1.009 89 I HN 0.311 nan 8.210 nan 0.000 0.444 90 A N 2.022 124.839 122.820 -0.006 0.000 1.892 90 A HA -0.230 4.092 4.320 0.004 0.000 0.218 90 A C 1.975 179.547 177.584 -0.020 0.000 1.188 90 A CA 2.287 54.310 52.037 -0.024 0.000 0.631 90 A CB -0.591 18.399 19.000 -0.016 0.000 0.822 90 A HN 0.521 nan 8.150 nan 0.000 0.447 91 D N -0.097 120.305 120.400 0.003 0.000 2.117 91 D HA -0.046 4.597 4.640 0.004 0.000 0.198 91 D C 2.272 178.590 176.300 0.030 0.000 0.982 91 D CA 1.493 55.501 54.000 0.014 0.000 0.828 91 D CB -0.471 40.344 40.800 0.025 0.000 0.967 91 D HN 0.438 nan 8.370 nan 0.000 0.464 92 A N 0.844 123.695 122.820 0.051 0.000 1.933 92 A HA -0.133 4.190 4.320 0.004 0.000 0.218 92 A C 2.559 180.223 177.584 0.133 0.000 1.175 92 A CA 1.093 53.200 52.037 0.117 0.000 0.628 92 A CB -0.707 18.359 19.000 0.110 0.000 0.814 92 A HN 0.137 nan 8.150 nan 0.000 0.444 93 V N -0.306 119.638 119.914 0.049 0.000 2.358 93 V HA -0.222 3.900 4.120 0.004 0.000 0.246 93 V C 3.052 179.025 176.094 -0.202 0.000 1.047 93 V CA 1.880 64.126 62.300 -0.090 0.000 1.035 93 V CB -1.082 30.651 31.823 -0.151 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.364 121.380 122.820 -0.125 0.000 1.933 94 A HA -0.285 4.037 4.320 0.004 0.000 0.218 94 A C 2.384 179.917 177.584 -0.085 0.000 1.175 94 A CA 2.087 54.051 52.037 -0.121 0.000 0.628 94 A CB -1.063 17.903 19.000 -0.056 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.444 95 c N -1.012 117.569 118.600 -0.033 0.000 2.475 95 c HA 0.267 4.839 4.570 0.004 0.000 0.279 95 c C 3.132 177.171 174.090 -0.086 0.000 1.322 95 c CA 0.900 57.228 56.329 -0.002 0.000 1.734 95 c CB -1.215 41.337 42.510 0.069 0.000 2.005 95 c HN 0.668 nan 8.230 nan 0.000 0.495 96 A N 0.314 123.076 122.820 -0.097 0.000 1.972 96 A HA -0.153 4.170 4.320 0.004 0.000 0.219 96 A C 2.202 179.724 177.584 -0.103 0.000 1.169 96 A CA 1.644 53.614 52.037 -0.112 0.000 0.635 96 A CB -0.548 18.180 19.000 -0.454 0.000 0.810 96 A HN 0.750 nan 8.150 nan 0.000 0.446 97 K N -0.882 119.370 120.400 -0.245 0.000 2.097 97 K HA -0.162 4.160 4.320 0.004 0.000 0.206 97 K C 2.302 178.929 176.600 0.045 0.000 1.049 97 K CA 1.480 57.627 56.287 -0.233 0.000 0.933 97 K CB -0.105 32.009 32.500 -0.644 0.000 0.717 97 K HN 0.360 nan 8.250 nan 0.000 0.442 98 R N 1.224 121.709 120.500 -0.026 0.000 2.075 98 R HA -0.073 4.270 4.340 0.004 0.000 0.232 98 R C 1.854 178.098 176.300 -0.094 0.000 1.126 98 R CA 1.251 57.368 56.100 0.028 0.000 0.963 98 R CB -0.701 29.647 30.300 0.081 0.000 0.858 98 R HN -0.065 nan 8.270 nan 0.000 0.435 99 V N 0.842 120.502 119.914 -0.423 0.000 2.255 99 V HA -0.253 3.870 4.120 0.004 0.000 0.247 99 V C 2.317 178.191 176.094 -0.367 0.000 1.051 99 V CA 1.964 63.717 62.300 -0.911 0.000 1.018 99 V CB -0.701 30.423 31.823 -1.166 0.000 0.641 99 V HN 0.462 nan 8.190 nan 0.000 0.445 100 V N -1.300 118.555 119.914 -0.099 0.000 3.141 100 V HA -0.074 4.049 4.120 0.004 0.000 0.265 100 V C 2.207 178.315 176.094 0.024 0.000 1.126 100 V CA 1.683 63.984 62.300 0.002 0.000 1.141 100 V CB -1.063 30.851 31.823 0.151 0.000 0.743 100 V HN 0.422 nan 8.190 nan 0.000 0.492 101 R N 0.271 120.811 120.500 0.067 0.000 2.316 101 R HA 0.025 4.368 4.340 0.004 0.000 0.202 101 R C 0.293 176.617 176.300 0.040 0.000 1.029 101 R CA 0.427 56.568 56.100 0.068 0.000 1.018 101 R CB -0.135 30.236 30.300 0.117 0.000 0.888 101 R HN 0.594 nan 8.270 nan 0.000 0.471 102 D N -0.408 120.010 120.400 0.030 0.000 2.354 102 D HA 0.060 4.702 4.640 0.004 0.000 0.247 102 D C -1.222 175.069 176.300 -0.015 0.000 1.138 102 D CA -1.771 52.249 54.000 0.033 0.000 0.958 102 D CB 0.949 41.795 40.800 0.076 0.000 1.144 102 D HN -0.115 nan 8.370 nan 0.000 0.458 103 P HA -0.263 nan 4.420 nan 0.000 0.216 103 P C 0.940 178.210 177.300 -0.051 0.000 1.167 103 P CA 1.574 64.654 63.100 -0.033 0.000 0.914 103 P CB 0.234 31.918 31.700 -0.028 0.000 0.793 104 Q N -0.536 119.229 119.800 -0.058 0.000 2.248 104 Q HA -0.072 4.271 4.340 0.004 0.000 0.208 104 Q C 1.538 177.471 176.000 -0.111 0.000 0.984 104 Q CA 1.152 56.911 55.803 -0.073 0.000 0.875 104 Q CB -0.632 28.058 28.738 -0.080 0.000 0.910 104 Q HN 0.410 nan 8.270 nan 0.000 0.433 105 G N 0.897 109.623 108.800 -0.125 0.000 2.550 105 G HA2 -0.375 3.587 3.960 0.004 0.000 0.277 105 G HA3 -0.375 3.587 3.960 0.004 0.000 0.277 105 G C 0.461 175.224 174.900 -0.229 0.000 1.190 105 G CA 0.142 45.139 45.100 -0.172 0.000 0.971 105 G HN 0.371 nan 8.290 nan 0.000 0.559 106 I N 1.527 121.850 120.570 -0.412 0.000 2.756 106 I HA 0.061 4.234 4.170 0.004 0.000 0.262 106 I C 2.588 178.473 176.117 -0.386 0.000 1.225 106 I CA 1.753 62.703 61.300 -0.582 0.000 1.472 106 I CB -0.196 37.014 38.000 -1.317 0.000 1.094 106 I HN 0.481 nan 8.210 nan 0.000 0.454 107 R N 0.366 120.697 120.500 -0.283 0.000 2.285 107 R HA -0.005 4.337 4.340 0.004 0.000 0.213 107 R C 2.230 178.565 176.300 0.059 0.000 1.068 107 R CA 0.789 56.909 56.100 0.033 0.000 1.004 107 R CB -0.417 29.915 30.300 0.054 0.000 0.873 107 R HN 0.460 nan 8.270 nan 0.000 0.467 108 A N 0.565 123.345 122.820 -0.066 0.000 2.024 108 A HA -0.134 4.189 4.320 0.004 0.000 0.220 108 A C 0.321 177.817 177.584 -0.147 0.000 1.164 108 A CA 0.681 52.596 52.037 -0.203 0.000 0.643 108 A CB -0.164 18.543 19.000 -0.488 0.000 0.806 108 A HN 0.290 nan 8.150 nan 0.000 0.451 109 W N -0.245 121.076 121.300 0.035 0.000 2.316 109 W HA 0.385 5.048 4.660 0.004 0.000 0.308 109 W C 0.678 177.287 176.519 0.151 0.000 1.106 109 W CA -0.860 56.548 57.345 0.105 0.000 1.262 109 W CB 1.242 30.776 29.460 0.123 0.000 1.233 109 W HN -0.053 nan 8.180 nan 0.000 0.447 110 V N 3.826 123.924 119.914 0.306 0.000 2.392 110 V HA -0.332 3.790 4.120 0.004 0.000 0.249 110 V C 2.313 178.521 176.094 0.190 0.000 1.059 110 V CA 2.614 65.038 62.300 0.208 0.000 1.051 110 V CB -0.974 30.928 31.823 0.132 0.000 0.658 110 V HN 0.738 nan 8.190 nan 0.000 0.455 111 A N -1.026 121.928 122.820 0.224 0.000 1.978 111 A HA -0.299 4.023 4.320 0.004 0.000 0.220 111 A C 1.937 179.580 177.584 0.099 0.000 1.170 111 A CA 2.014 54.134 52.037 0.138 0.000 0.636 111 A CB -0.881 18.237 19.000 0.196 0.000 0.810 111 A HN 0.766 nan 8.150 nan 0.000 0.448 112 W N 0.552 121.886 121.300 0.057 0.000 2.358 112 W HA -0.164 4.499 4.660 0.004 0.000 0.303 112 W C 2.287 178.784 176.519 -0.035 0.000 1.208 112 W CA 1.917 59.259 57.345 -0.005 0.000 1.274 112 W CB -0.147 29.321 29.460 0.013 0.000 1.138 112 W HN 0.251 nan 8.180 nan 0.000 0.515 113 R N 0.171 120.727 120.500 0.093 0.000 2.081 113 R HA -0.181 4.161 4.340 0.004 0.000 0.235 113 R C 1.996 178.148 176.300 -0.247 0.000 1.131 113 R CA 1.963 57.999 56.100 -0.107 0.000 0.960 113 R CB -0.696 29.655 30.300 0.086 0.000 0.856 113 R HN 0.169 nan 8.270 nan 0.000 0.436 114 N N 0.233 118.824 118.700 -0.182 0.000 2.142 114 N HA -0.116 4.627 4.740 0.004 0.000 0.186 114 N C 1.147 176.447 175.510 -0.351 0.000 1.023 114 N CA 1.276 54.192 53.050 -0.223 0.000 0.852 114 N CB 0.044 38.426 38.487 -0.175 0.000 0.998 114 N HN 0.289 nan 8.380 nan 0.000 0.424 115 R N -1.301 118.918 120.500 -0.469 0.000 2.509 115 R HA 0.381 4.723 4.340 0.004 0.000 0.297 115 R C 0.702 176.701 176.300 -0.502 0.000 0.951 115 R CA 0.069 55.796 56.100 -0.622 0.000 1.103 115 R CB -0.178 29.379 30.300 -1.238 0.000 1.283 115 R HN 0.189 nan 8.270 nan 0.000 0.534 116 c N 0.262 118.504 118.600 -0.597 0.000 2.544 116 c HA 0.163 4.735 4.570 0.004 0.000 0.475 116 c C 1.176 174.799 174.090 -0.779 0.000 1.360 116 c CA -0.164 55.791 56.329 -0.624 0.000 2.555 116 c CB 0.097 42.131 42.510 -0.794 0.000 3.012 116 c HN 0.456 nan 8.230 nan 0.000 0.552 117 Q N 2.136 121.168 119.800 -1.281 0.000 2.283 117 Q HA -0.019 4.323 4.340 0.004 0.000 0.301 117 Q C -0.072 175.664 176.000 -0.440 0.000 1.063 117 Q CA 0.984 56.158 55.803 -1.049 0.000 0.952 117 Q CB -0.137 27.997 28.738 -1.006 0.000 1.166 117 Q HN 0.683 nan 8.270 nan 0.000 0.381 118 N N 1.799 120.353 118.700 -0.243 0.000 2.725 118 N HA -0.243 4.499 4.740 0.004 0.000 0.249 118 N C -1.028 174.416 175.510 -0.110 0.000 1.103 118 N CA 0.676 53.652 53.050 -0.125 0.000 0.707 118 N CB -0.441 37.983 38.487 -0.106 0.000 1.043 118 N HN 0.564 nan 8.380 nan 0.000 0.553 119 R N -0.067 120.366 120.500 -0.112 0.000 2.939 119 R HA 0.330 4.672 4.340 0.004 0.000 0.254 119 R C -0.824 175.477 176.300 0.002 0.000 1.123 119 R CA -0.880 55.184 56.100 -0.060 0.000 1.020 119 R CB 0.750 31.007 30.300 -0.071 0.000 1.206 119 R HN -0.055 nan 8.270 nan 0.000 0.491 120 D N 1.756 122.172 120.400 0.027 0.000 2.422 120 D HA 0.082 4.725 4.640 0.004 0.000 0.227 120 D C 0.725 177.089 176.300 0.107 0.000 1.190 120 D CA -0.225 53.805 54.000 0.049 0.000 0.905 120 D CB 1.022 41.837 40.800 0.024 0.000 1.034 120 D HN 0.377 nan 8.370 nan 0.000 0.507 121 V N 1.842 121.856 119.914 0.166 0.000 3.514 121 V HA 0.213 4.336 4.120 0.004 0.000 0.301 121 V C 1.816 178.092 176.094 0.303 0.000 1.346 121 V CA -0.009 62.499 62.300 0.348 0.000 1.156 121 V CB -0.474 31.554 31.823 0.341 0.000 1.029 121 V HN 0.273 nan 8.190 nan 0.000 0.428 122 R N 1.673 122.259 120.500 0.143 0.000 2.120 122 R HA -0.167 4.175 4.340 0.004 0.000 0.234 122 R C 2.422 178.756 176.300 0.056 0.000 1.123 122 R CA 1.854 58.016 56.100 0.103 0.000 0.975 122 R CB -0.367 29.969 30.300 0.060 0.000 0.866 122 R HN 0.873 nan 8.270 nan 0.000 0.446 123 Q N -0.195 119.577 119.800 -0.046 0.000 2.197 123 Q HA -0.234 4.108 4.340 0.004 0.000 0.207 123 Q C 1.105 177.000 176.000 -0.175 0.000 0.984 123 Q CA 1.773 57.477 55.803 -0.165 0.000 0.869 123 Q CB -0.552 28.000 28.738 -0.312 0.000 0.906 123 Q HN 0.420 nan 8.270 nan 0.000 0.426 124 Y N 1.061 121.416 120.300 0.092 0.000 2.352 124 Y HA -0.079 4.473 4.550 0.003 0.000 0.292 124 Y C 2.207 178.151 175.900 0.073 0.000 1.136 124 Y CA 1.196 59.360 58.100 0.106 0.000 1.227 124 Y CB 0.214 38.762 38.460 0.147 0.000 0.991 124 Y HN 0.250 nan 8.280 nan 0.000 0.545 125 V N -3.818 116.200 119.914 0.174 0.000 3.477 125 V HA 0.215 4.337 4.120 0.004 0.000 0.297 125 V C 0.310 176.441 176.094 0.062 0.000 1.433 125 V CA -0.419 61.947 62.300 0.110 0.000 1.052 125 V CB -0.154 31.738 31.823 0.114 0.000 0.895 125 V HN -0.056 nan 8.190 nan 0.000 0.438 126 Q N 2.088 121.915 119.800 0.045 0.000 2.263 126 Q HA 0.341 4.684 4.340 0.004 0.000 0.289 126 Q C 1.465 177.476 176.000 0.018 0.000 1.061 126 Q CA 1.458 57.275 55.803 0.024 0.000 0.927 126 Q CB 0.471 29.213 28.738 0.007 0.000 1.154 126 Q HN 1.017 nan 8.270 nan 0.000 0.378 127 G N 1.988 110.798 108.800 0.017 0.000 2.184 127 G HA2 -0.328 3.635 3.960 0.004 0.000 0.264 127 G HA3 -0.328 3.635 3.960 0.004 0.000 0.264 127 G C 0.772 175.680 174.900 0.012 0.000 0.975 127 G CA 0.248 45.356 45.100 0.012 0.000 0.642 127 G HN 0.669 nan 8.290 nan 0.000 0.536 128 c N 0.482 119.091 118.600 0.016 0.000 2.618 128 c HA 0.529 5.101 4.570 0.004 0.000 0.264 128 c C 2.344 176.441 174.090 0.012 0.000 1.334 128 c CA 0.655 56.991 56.329 0.012 0.000 1.731 128 c CB -0.964 41.553 42.510 0.013 0.000 1.852 128 c HN 2.075 nan 8.230 nan 0.000 0.566 129 G N 1.154 109.963 108.800 0.015 0.000 2.160 129 G HA2 -0.167 3.795 3.960 0.004 0.000 0.244 129 G HA3 -0.167 3.795 3.960 0.004 0.000 0.244 129 G C 0.065 174.976 174.900 0.017 0.000 1.022 129 G CA 0.582 45.691 45.100 0.014 0.000 0.741 129 G HN 0.884 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556