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 1inu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWR 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 0.000 176.566 176.600 -0.056 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.348 32.500 -0.253 0.000 1.064 2 V N 2.625 122.502 119.914 -0.062 0.000 2.313 2 V HA 0.385 4.507 4.120 0.005 0.000 0.278 2 V C -0.637 175.471 176.094 0.024 0.000 1.017 2 V CA -0.538 61.788 62.300 0.043 0.000 0.823 2 V CB 0.092 31.939 31.823 0.040 0.000 1.010 2 V HN 0.584 nan 8.190 nan 0.000 0.443 3 F N 2.544 122.510 119.950 0.026 0.000 2.450 3 F HA 0.249 4.778 4.527 0.004 0.000 0.339 3 F C 1.249 177.035 175.800 -0.024 0.000 1.146 3 F CA 0.142 58.123 58.000 -0.031 0.000 1.267 3 F CB 0.644 39.577 39.000 -0.113 0.000 1.178 3 F HN 0.453 nan 8.300 nan 0.000 0.585 4 E N 1.836 122.119 120.200 0.139 0.000 2.283 4 E HA 0.169 4.522 4.350 0.005 0.000 0.271 4 E C 0.917 177.486 176.600 -0.052 0.000 1.031 4 E CA -0.640 55.800 56.400 0.065 0.000 0.868 4 E CB 1.336 31.057 29.700 0.036 0.000 1.094 4 E HN 0.574 nan 8.360 nan 0.000 0.401 5 R N 1.437 121.879 120.500 -0.096 0.000 2.132 5 R HA -0.231 4.112 4.340 0.005 0.000 0.233 5 R C 1.890 178.086 176.300 -0.174 0.000 1.125 5 R CA 2.480 58.436 56.100 -0.239 0.000 0.914 5 R CB -0.555 29.738 30.300 -0.011 0.000 0.845 5 R HN 0.664 nan 8.270 nan 0.000 0.431 6 c N 0.669 119.231 118.600 -0.062 0.000 2.422 6 c HA -0.047 4.525 4.570 0.005 0.000 0.279 6 c C 2.573 176.644 174.090 -0.031 0.000 1.305 6 c CA 0.792 57.099 56.329 -0.037 0.000 1.757 6 c CB -0.949 41.556 42.510 -0.009 0.000 1.962 6 c HN 0.661 nan 8.230 nan 0.000 0.499 7 E N 0.616 120.813 120.200 -0.005 0.000 2.051 7 E HA -0.242 4.111 4.350 0.005 0.000 0.192 7 E C 2.069 178.698 176.600 0.048 0.000 0.991 7 E CA 1.201 57.638 56.400 0.062 0.000 0.799 7 E CB -0.203 29.574 29.700 0.129 0.000 0.748 7 E HN 0.516 nan 8.360 nan 0.000 0.449 8 L N 0.960 122.139 121.223 -0.074 0.000 2.046 8 L HA -0.091 4.252 4.340 0.005 0.000 0.208 8 L C 2.304 179.010 176.870 -0.274 0.000 1.077 8 L CA 2.190 56.791 54.840 -0.398 0.000 0.747 8 L CB -0.772 40.882 42.059 -0.674 0.000 0.896 8 L HN 0.173 nan 8.230 nan 0.000 0.432 9 A N -0.300 122.416 122.820 -0.173 0.000 1.883 9 A HA -0.243 4.080 4.320 0.005 0.000 0.217 9 A C 2.435 179.985 177.584 -0.056 0.000 1.186 9 A CA 2.005 53.991 52.037 -0.084 0.000 0.624 9 A CB -0.575 18.406 19.000 -0.032 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.444 10 R N -1.157 119.318 120.500 -0.042 0.000 2.092 10 R HA -0.064 4.279 4.340 0.005 0.000 0.231 10 R C 2.275 178.555 176.300 -0.034 0.000 1.119 10 R CA 1.654 57.741 56.100 -0.022 0.000 0.970 10 R CB -0.678 29.619 30.300 -0.005 0.000 0.864 10 R HN 0.542 nan 8.270 nan 0.000 0.440 11 T N 1.747 116.270 114.554 -0.051 0.000 2.708 11 T HA -0.094 4.259 4.350 0.005 0.000 0.266 11 T C 1.891 176.528 174.700 -0.104 0.000 1.037 11 T CA 1.080 63.145 62.100 -0.058 0.000 1.146 11 T CB -0.149 68.679 68.868 -0.066 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.601 121.735 121.223 -0.149 0.000 2.083 12 L HA -0.078 4.265 4.340 0.005 0.000 0.209 12 L C 2.676 179.479 176.870 -0.112 0.000 1.083 12 L CA 1.284 56.029 54.840 -0.158 0.000 0.752 12 L CB -0.445 41.521 42.059 -0.156 0.000 0.899 12 L HN 0.225 nan 8.230 nan 0.000 0.433 13 K N 0.466 120.829 120.400 -0.061 0.000 2.057 13 K HA -0.209 4.114 4.320 0.005 0.000 0.207 13 K C 2.297 178.880 176.600 -0.029 0.000 1.049 13 K CA 1.304 57.576 56.287 -0.026 0.000 0.931 13 K CB 0.014 32.512 32.500 -0.003 0.000 0.714 13 K HN 0.031 nan 8.250 nan 0.000 0.440 14 R N 0.270 120.750 120.500 -0.033 0.000 2.152 14 R HA -0.007 4.336 4.340 0.005 0.000 0.232 14 R C 1.713 177.990 176.300 -0.039 0.000 1.117 14 R CA 1.031 57.115 56.100 -0.026 0.000 0.981 14 R CB -0.028 30.260 30.300 -0.019 0.000 0.870 14 R HN 0.230 nan 8.270 nan 0.000 0.451 15 L N -0.721 120.461 121.223 -0.068 0.000 2.612 15 L HA 0.208 4.551 4.340 0.005 0.000 0.230 15 L C 0.881 177.686 176.870 -0.107 0.000 1.140 15 L CA 0.366 55.150 54.840 -0.092 0.000 0.896 15 L CB 0.363 42.346 42.059 -0.127 0.000 1.065 15 L HN 0.460 nan 8.230 nan 0.000 0.447 16 G N -0.517 108.242 108.800 -0.068 0.000 2.160 16 G HA2 -0.279 3.684 3.960 0.005 0.000 0.244 16 G HA3 -0.279 3.684 3.960 0.005 0.000 0.244 16 G C 0.791 175.673 174.900 -0.031 0.000 1.022 16 G CA 0.201 45.285 45.100 -0.027 0.000 0.741 16 G HN 0.129 nan 8.290 nan 0.000 0.508 17 M N 0.074 119.608 119.600 -0.110 0.000 2.447 17 M HA 0.128 4.610 4.480 0.005 0.000 0.264 17 M C 0.950 177.329 176.300 0.132 0.000 1.095 17 M CA 0.337 55.531 55.300 -0.177 0.000 1.125 17 M CB -0.583 31.682 32.600 -0.558 0.000 1.389 17 M HN 0.289 nan 8.290 nan 0.000 0.459 18 D N 1.044 121.520 120.400 0.125 0.000 2.389 18 D HA 0.286 4.929 4.640 0.005 0.000 0.263 18 D C 1.178 177.588 176.300 0.184 0.000 1.255 18 D CA 1.372 55.478 54.000 0.177 0.000 0.914 18 D CB 0.136 41.000 40.800 0.107 0.000 1.116 18 D HN 0.563 nan 8.370 nan 0.000 0.502 19 G N 3.573 112.502 108.800 0.216 0.000 2.162 19 G HA2 -0.341 3.621 3.960 0.005 0.000 0.260 19 G HA3 -0.341 3.621 3.960 0.005 0.000 0.260 19 G C 0.261 175.251 174.900 0.150 0.000 0.976 19 G CA 0.220 45.405 45.100 0.141 0.000 0.655 19 G HN 0.613 nan 8.290 nan 0.000 0.533 20 Y N 2.341 122.751 120.300 0.182 0.000 2.650 20 Y HA 0.348 4.901 4.550 0.005 0.000 0.331 20 Y C 1.457 177.440 175.900 0.138 0.000 1.165 20 Y CA 0.323 58.515 58.100 0.153 0.000 1.473 20 Y CB 0.355 38.915 38.460 0.166 0.000 1.224 20 Y HN 0.349 nan 8.280 nan 0.000 0.533 21 R N 4.159 124.351 120.500 -0.513 0.000 3.416 21 R HA -0.207 4.136 4.340 0.005 0.000 0.263 21 R C 1.021 177.240 176.300 -0.134 0.000 1.053 21 R CA 0.939 56.847 56.100 -0.320 0.000 0.705 21 R CB -2.257 27.883 30.300 -0.267 0.000 1.124 21 R HN 1.417 nan 8.270 nan 0.000 0.444 22 G N -0.587 108.158 108.800 -0.091 0.000 2.155 22 G HA2 -0.335 3.627 3.960 0.005 0.000 0.257 22 G HA3 -0.335 3.627 3.960 0.005 0.000 0.257 22 G C 0.296 175.163 174.900 -0.055 0.000 0.983 22 G CA 0.477 45.544 45.100 -0.056 0.000 0.676 22 G HN 0.456 nan 8.290 nan 0.000 0.528 23 I N 2.301 122.847 120.570 -0.040 0.000 2.315 23 I HA 0.393 4.566 4.170 0.005 0.000 0.291 23 I C 1.167 177.274 176.117 -0.016 0.000 1.006 23 I CA -0.250 60.956 61.300 -0.156 0.000 1.265 23 I CB 1.494 39.211 38.000 -0.473 0.000 1.387 23 I HN 0.307 nan 8.210 nan 0.000 0.475 24 S N 5.547 121.228 115.700 -0.032 0.000 2.593 24 S HA 0.115 4.588 4.470 0.005 0.000 0.269 24 S C 0.954 175.647 174.600 0.155 0.000 1.334 24 S CA -0.670 57.575 58.200 0.075 0.000 1.015 24 S CB 1.234 64.473 63.200 0.064 0.000 0.912 24 S HN 0.609 nan 8.310 nan 0.000 0.541 25 L N 2.305 123.664 121.223 0.226 0.000 2.042 25 L HA 0.005 4.347 4.340 0.005 0.000 0.210 25 L C 2.663 179.669 176.870 0.227 0.000 1.076 25 L CA 2.411 57.420 54.840 0.282 0.000 0.749 25 L CB -1.593 40.569 42.059 0.171 0.000 0.893 25 L HN 0.970 nan 8.230 nan 0.000 0.432 26 A N -0.680 122.241 122.820 0.167 0.000 1.940 26 A HA -0.243 4.080 4.320 0.005 0.000 0.219 26 A C 2.143 179.797 177.584 0.116 0.000 1.176 26 A CA 1.958 54.102 52.037 0.178 0.000 0.631 26 A CB -0.761 18.353 19.000 0.189 0.000 0.814 26 A HN 0.637 nan 8.150 nan 0.000 0.446 27 N N -1.081 117.663 118.700 0.072 0.000 2.142 27 N HA -0.175 4.568 4.740 0.005 0.000 0.186 27 N C 1.657 177.148 175.510 -0.031 0.000 1.023 27 N CA 1.495 54.570 53.050 0.042 0.000 0.852 27 N CB -0.392 38.070 38.487 -0.041 0.000 0.998 27 N HN 0.784 nan 8.380 nan 0.000 0.424 28 W N 1.204 122.489 121.300 -0.025 0.000 2.363 28 W HA -0.010 4.652 4.660 0.004 0.000 0.296 28 W C 2.436 178.953 176.519 -0.003 0.000 1.212 28 W CA 0.148 57.440 57.345 -0.088 0.000 1.260 28 W CB -0.130 29.275 29.460 -0.091 0.000 1.131 28 W HN 0.011 nan 8.180 nan 0.000 0.530 29 M N -0.788 118.942 119.600 0.217 0.000 2.086 29 M HA -0.192 4.290 4.480 0.005 0.000 0.261 29 M C 2.233 178.502 176.300 -0.051 0.000 1.067 29 M CA 1.255 56.640 55.300 0.142 0.000 1.116 29 M CB -1.962 30.735 32.600 0.161 0.000 1.348 29 M HN 0.199 nan 8.290 nan 0.000 0.407 30 c N 0.654 119.011 118.600 -0.406 0.000 2.425 30 c HA -0.155 4.418 4.570 0.005 0.000 0.277 30 c C 2.828 176.869 174.090 -0.081 0.000 1.280 30 c CA 0.875 56.777 56.329 -0.712 0.000 1.744 30 c CB -1.258 40.891 42.510 -0.602 0.000 1.989 30 c HN 0.532 nan 8.230 nan 0.000 0.491 31 L N 2.027 123.282 121.223 0.053 0.000 2.017 31 L HA 0.086 4.428 4.340 0.005 0.000 0.208 31 L C 2.654 179.586 176.870 0.104 0.000 1.073 31 L CA 2.659 57.552 54.840 0.090 0.000 0.745 31 L CB -0.994 41.005 42.059 -0.100 0.000 0.894 31 L HN 0.323 nan 8.230 nan 0.000 0.432 32 A N -0.534 122.401 122.820 0.193 0.000 1.933 32 A HA -0.250 4.072 4.320 0.005 0.000 0.218 32 A C 2.326 179.895 177.584 -0.025 0.000 1.175 32 A CA 1.926 54.073 52.037 0.183 0.000 0.628 32 A CB -0.635 18.522 19.000 0.262 0.000 0.814 32 A HN 0.482 nan 8.150 nan 0.000 0.444 33 K N -0.740 119.567 120.400 -0.156 0.000 2.009 33 K HA -0.185 4.138 4.320 0.005 0.000 0.210 33 K C 1.559 177.803 176.600 -0.594 0.000 1.049 33 K CA 2.061 57.923 56.287 -0.709 0.000 0.929 33 K CB -0.584 31.573 32.500 -0.572 0.000 0.714 33 K HN 0.636 nan 8.250 nan 0.000 0.440 34 W N 0.970 122.192 121.300 -0.129 0.000 2.584 34 W HA 0.054 4.715 4.660 0.002 0.000 0.264 34 W C 2.019 178.519 176.519 -0.032 0.000 1.264 34 W CA 0.180 57.484 57.345 -0.069 0.000 1.306 34 W CB 0.266 29.699 29.460 -0.044 0.000 1.110 34 W HN 0.124 nan 8.180 nan 0.000 0.606 35 E N -0.417 119.872 120.200 0.149 0.000 2.076 35 E HA -0.087 4.266 4.350 0.005 0.000 0.190 35 E C 1.848 178.494 176.600 0.077 0.000 0.979 35 E CA 1.710 58.194 56.400 0.140 0.000 0.807 35 E CB -0.259 29.525 29.700 0.140 0.000 0.761 35 E HN 0.316 nan 8.360 nan 0.000 0.454 36 S N -2.414 113.282 115.700 -0.005 0.000 2.820 36 S HA 0.314 4.787 4.470 0.005 0.000 0.265 36 S C 1.222 175.760 174.600 -0.104 0.000 1.043 36 S CA 0.396 58.581 58.200 -0.025 0.000 1.245 36 S CB 0.959 64.159 63.200 0.000 0.000 1.187 36 S HN 0.227 nan 8.310 nan 0.000 0.673 37 G N 1.551 110.193 108.800 -0.263 0.000 2.221 37 G HA2 -0.322 3.641 3.960 0.005 0.000 0.265 37 G HA3 -0.322 3.641 3.960 0.005 0.000 0.265 37 G C 0.262 174.977 174.900 -0.308 0.000 1.041 37 G CA 0.075 44.915 45.100 -0.433 0.000 0.807 37 G HN 1.071 nan 8.290 nan 0.000 0.502 38 Y N -3.208 117.062 120.300 -0.049 0.000 4.032 38 Y HA -0.245 4.308 4.550 0.006 0.000 0.230 38 Y C 0.958 176.894 175.900 0.059 0.000 1.202 38 Y CA 0.370 58.459 58.100 -0.019 0.000 1.878 38 Y CB -1.754 36.729 38.460 0.038 0.000 1.586 38 Y HN 0.553 nan 8.280 nan 0.000 0.673 39 N N 1.313 120.085 118.700 0.119 0.000 2.457 39 N HA 0.188 4.931 4.740 0.005 0.000 0.250 39 N C 0.887 176.439 175.510 0.071 0.000 0.982 39 N CA 0.323 53.430 53.050 0.095 0.000 0.941 39 N CB 1.271 39.784 38.487 0.044 0.000 1.120 39 N HN 0.242 nan 8.380 nan 0.000 0.505 40 T N 1.051 115.664 114.554 0.097 0.000 2.995 40 T HA 0.007 4.359 4.350 0.005 0.000 0.269 40 T C 1.330 176.070 174.700 0.067 0.000 1.091 40 T CA 0.867 63.009 62.100 0.071 0.000 1.128 40 T CB 0.020 68.950 68.868 0.104 0.000 0.891 40 T HN 0.444 nan 8.240 nan 0.000 0.492 41 R N 1.259 121.795 120.500 0.060 0.000 2.240 41 R HA 0.427 4.770 4.340 0.005 0.000 0.203 41 R C 1.260 177.600 176.300 0.066 0.000 1.011 41 R CA 0.298 56.435 56.100 0.062 0.000 1.007 41 R CB -0.272 30.053 30.300 0.041 0.000 0.911 41 R HN 0.470 nan 8.270 nan 0.000 0.468 42 A N 2.113 124.967 122.820 0.056 0.000 2.584 42 A HA 0.069 4.391 4.320 0.005 0.000 0.239 42 A C 0.313 177.921 177.584 0.040 0.000 1.043 42 A CA 0.628 52.692 52.037 0.045 0.000 0.756 42 A CB -0.010 19.015 19.000 0.041 0.000 0.963 42 A HN 0.316 nan 8.150 nan 0.000 0.511 43 T N 0.207 114.762 114.554 0.002 0.000 2.952 43 T HA 0.590 4.943 4.350 0.005 0.000 0.305 43 T C -0.871 173.798 174.700 -0.052 0.000 1.064 43 T CA -0.850 61.199 62.100 -0.086 0.000 1.008 43 T CB 1.489 70.288 68.868 -0.115 0.000 1.078 43 T HN 0.701 nan 8.240 nan 0.000 0.459 44 N N 1.216 119.873 118.700 -0.072 0.000 2.461 44 N HA 0.364 5.106 4.740 0.005 0.000 0.284 44 N C -1.695 173.824 175.510 0.015 0.000 1.049 44 N CA -0.750 52.300 53.050 -0.000 0.000 0.889 44 N CB 1.312 39.813 38.487 0.022 0.000 1.365 44 N HN 0.810 nan 8.380 nan 0.000 0.499 45 Y N 3.105 123.364 120.300 -0.068 0.000 2.304 45 Y HA 0.421 4.973 4.550 0.003 0.000 0.328 45 Y C -0.458 175.429 175.900 -0.022 0.000 1.123 45 Y CA -0.446 57.621 58.100 -0.055 0.000 1.218 45 Y CB 0.789 39.224 38.460 -0.041 0.000 1.207 45 Y HN 0.486 nan 8.280 nan 0.000 0.495 46 N N 5.761 124.033 118.700 -0.714 0.000 2.816 46 N HA 0.198 4.941 4.740 0.005 0.000 0.236 46 N C 0.476 175.498 175.510 -0.813 0.000 1.076 46 N CA 0.284 53.012 53.050 -0.538 0.000 0.902 46 N CB 1.571 39.896 38.487 -0.271 0.000 1.149 46 N HN 0.900 nan 8.380 nan 0.000 0.506 47 A N 1.654 124.040 122.820 -0.723 0.000 1.997 47 A HA -0.157 4.165 4.320 0.005 0.000 0.221 47 A C 2.109 179.570 177.584 -0.206 0.000 1.172 47 A CA 2.166 53.964 52.037 -0.398 0.000 0.645 47 A CB -0.697 18.264 19.000 -0.065 0.000 0.813 47 A HN 0.573 nan 8.150 nan 0.000 0.454 48 G N 0.234 108.929 108.800 -0.175 0.000 2.440 48 G HA2 -0.208 3.755 3.960 0.005 0.000 0.218 48 G HA3 -0.208 3.755 3.960 0.005 0.000 0.218 48 G C 0.948 175.797 174.900 -0.086 0.000 1.154 48 G CA 1.482 46.525 45.100 -0.096 0.000 0.767 48 G HN 0.738 nan 8.290 nan 0.000 0.552 49 D N -2.130 118.195 120.400 -0.124 0.000 2.540 49 D HA 0.083 4.726 4.640 0.005 0.000 0.229 49 D C 0.909 177.156 176.300 -0.089 0.000 1.250 49 D CA -0.613 53.335 54.000 -0.087 0.000 0.817 49 D CB -0.364 40.394 40.800 -0.070 0.000 1.060 49 D HN 0.252 nan 8.370 nan 0.000 0.508 50 R N -0.048 120.375 120.500 -0.127 0.000 3.641 50 R HA -0.150 4.193 4.340 0.005 0.000 0.286 50 R C -0.212 176.119 176.300 0.052 0.000 1.153 50 R CA 1.056 57.160 56.100 0.007 0.000 0.775 50 R CB -2.689 27.669 30.300 0.097 0.000 1.215 50 R HN 0.535 nan 8.270 nan 0.000 0.474 51 S N -1.363 114.291 115.700 -0.077 0.000 2.704 51 S HA 0.760 5.233 4.470 0.005 0.000 0.305 51 S C 0.009 174.622 174.600 0.021 0.000 1.107 51 S CA -0.602 57.595 58.200 -0.004 0.000 0.993 51 S CB 2.940 66.097 63.200 -0.072 0.000 1.110 51 S HN 0.086 nan 8.310 nan 0.000 0.534 52 T N 1.474 116.075 114.554 0.078 0.000 2.912 52 T HA 0.472 4.825 4.350 0.005 0.000 0.299 52 T C -1.815 172.826 174.700 -0.099 0.000 1.052 52 T CA -0.707 61.366 62.100 -0.044 0.000 0.996 52 T CB 1.433 70.196 68.868 -0.175 0.000 1.070 52 T HN 0.635 nan 8.240 nan 0.000 0.465 53 D N 1.915 122.235 120.400 -0.132 0.000 2.198 53 D HA 0.367 5.009 4.640 0.005 0.000 0.245 53 D C -0.854 175.374 176.300 -0.120 0.000 1.079 53 D CA 0.046 54.060 54.000 0.023 0.000 0.854 53 D CB 1.084 41.942 40.800 0.097 0.000 1.148 53 D HN 0.425 nan 8.370 nan 0.000 0.456 54 Y N 0.382 120.785 120.300 0.171 0.000 2.393 54 Y HA 0.486 5.040 4.550 0.006 0.000 0.341 54 Y C 1.218 177.198 175.900 0.133 0.000 0.988 54 Y CA -0.321 57.863 58.100 0.139 0.000 1.078 54 Y CB 2.102 40.639 38.460 0.128 0.000 1.203 54 Y HN 0.642 nan 8.280 nan 0.000 0.453 55 G N 2.004 110.950 108.800 0.244 0.000 2.698 55 G HA2 -0.320 3.643 3.960 0.005 0.000 0.233 55 G HA3 -0.320 3.643 3.960 0.005 0.000 0.233 55 G C 0.670 175.601 174.900 0.050 0.000 1.352 55 G CA 0.051 45.232 45.100 0.135 0.000 0.879 55 G HN 0.864 nan 8.290 nan 0.000 0.567 56 I N -0.449 120.064 120.570 -0.094 0.000 2.454 56 I HA 0.034 4.207 4.170 0.005 0.000 0.254 56 I C 2.002 177.942 176.117 -0.294 0.000 1.156 56 I CA 1.756 62.897 61.300 -0.265 0.000 1.433 56 I CB -0.152 37.563 38.000 -0.477 0.000 1.082 56 I HN 0.406 nan 8.210 nan 0.000 0.432 57 F N 0.049 120.040 119.950 0.068 0.000 2.678 57 F HA 0.197 4.727 4.527 0.005 0.000 0.305 57 F C 0.564 176.501 175.800 0.227 0.000 1.090 57 F CA -0.544 57.479 58.000 0.038 0.000 1.272 57 F CB 0.296 39.314 39.000 0.030 0.000 1.060 57 F HN -0.056 nan 8.300 nan 0.000 0.576 58 Q N 1.433 121.444 119.800 0.353 0.000 2.443 58 Q HA -0.201 4.142 4.340 0.005 0.000 0.337 58 Q C -0.338 175.936 176.000 0.457 0.000 1.401 58 Q CA 0.675 56.685 55.803 0.345 0.000 0.943 58 Q CB -1.880 27.028 28.738 0.285 0.000 1.177 58 Q HN 0.533 nan 8.270 nan 0.000 0.394 59 I N 1.063 121.911 120.570 0.463 0.000 2.496 59 I HA 0.075 4.247 4.170 0.005 0.000 0.285 59 I C 1.291 177.667 176.117 0.432 0.000 1.080 59 I CA -0.041 61.508 61.300 0.414 0.000 1.404 59 I CB 0.581 38.788 38.000 0.345 0.000 1.403 59 I HN 0.156 nan 8.210 nan 0.000 0.539 60 N N 3.895 122.869 118.700 0.456 0.000 2.514 60 N HA 0.006 4.749 4.740 0.005 0.000 0.277 60 N C 1.051 176.784 175.510 0.371 0.000 1.126 60 N CA -0.039 53.251 53.050 0.401 0.000 0.978 60 N CB 1.310 40.014 38.487 0.362 0.000 1.106 60 N HN 0.729 nan 8.380 nan 0.000 0.461 61 S N 3.676 119.543 115.700 0.278 0.000 2.428 61 S HA -0.142 4.331 4.470 0.005 0.000 0.230 61 S C 1.792 176.370 174.600 -0.036 0.000 1.014 61 S CA 0.512 58.825 58.200 0.188 0.000 0.957 61 S CB -0.098 63.275 63.200 0.288 0.000 0.784 61 S HN 0.742 nan 8.310 nan 0.000 0.499 62 R N 0.026 120.393 120.500 -0.222 0.000 2.152 62 R HA -0.097 4.245 4.340 0.005 0.000 0.232 62 R C 1.031 176.891 176.300 -0.734 0.000 1.117 62 R CA 1.705 57.459 56.100 -0.576 0.000 0.981 62 R CB -0.168 29.563 30.300 -0.948 0.000 0.870 62 R HN 0.634 nan 8.270 nan 0.000 0.451 63 Y N -3.829 116.328 120.300 -0.237 0.000 2.572 63 Y HA 0.195 4.747 4.550 0.004 0.000 0.274 63 Y C 1.094 176.536 175.900 -0.764 0.000 1.135 63 Y CA -0.641 57.093 58.100 -0.610 0.000 1.230 63 Y CB -0.169 37.704 38.460 -0.978 0.000 1.293 63 Y HN -0.005 nan 8.280 nan 0.000 0.501 64 W N 0.092 121.457 121.300 0.109 0.000 2.735 64 W HA 0.321 4.984 4.660 0.004 0.000 0.264 64 W C 0.503 177.022 176.519 0.000 0.000 1.233 64 W CA 0.028 57.398 57.345 0.042 0.000 1.408 64 W CB 0.212 29.709 29.460 0.063 0.000 1.038 64 W HN 0.004 nan 8.180 nan 0.000 0.603 65 c N -0.405 118.307 118.600 0.187 0.000 2.971 65 c HA 0.691 5.264 4.570 0.005 0.000 0.310 65 c C -0.558 173.541 174.090 0.016 0.000 1.285 65 c CA -1.324 55.052 56.329 0.078 0.000 1.593 65 c CB 0.990 43.528 42.510 0.047 0.000 2.076 65 c HN 0.171 nan 8.230 nan 0.000 0.472 66 N N 0.865 119.555 118.700 -0.017 0.000 2.419 66 N HA 0.481 5.224 4.740 0.005 0.000 0.277 66 N C -0.014 175.466 175.510 -0.050 0.000 1.006 66 N CA -0.102 52.936 53.050 -0.020 0.000 0.923 66 N CB 1.071 39.556 38.487 -0.003 0.000 1.140 66 N HN 0.860 nan 8.380 nan 0.000 0.488 67 D N 2.016 122.407 120.400 -0.016 0.000 2.503 67 D HA 0.199 4.841 4.640 0.005 0.000 0.218 67 D C 1.191 177.508 176.300 0.029 0.000 1.183 67 D CA 0.215 54.214 54.000 -0.002 0.000 0.827 67 D CB -0.357 40.492 40.800 0.082 0.000 1.034 67 D HN 0.688 nan 8.370 nan 0.000 0.510 68 G N 2.144 110.955 108.800 0.019 0.000 2.322 68 G HA2 -0.460 3.503 3.960 0.005 0.000 0.264 68 G HA3 -0.460 3.503 3.960 0.005 0.000 0.264 68 G C 1.053 175.968 174.900 0.026 0.000 0.992 68 G CA 1.064 46.175 45.100 0.018 0.000 0.624 68 G HN 0.628 nan 8.290 nan 0.000 0.543 69 K N -0.087 120.340 120.400 0.045 0.000 2.358 69 K HA 0.318 4.641 4.320 0.005 0.000 0.197 69 K C 0.103 176.738 176.600 0.057 0.000 1.025 69 K CA 0.542 56.858 56.287 0.048 0.000 1.104 69 K CB 0.351 32.883 32.500 0.053 0.000 0.855 69 K HN 0.222 nan 8.250 nan 0.000 0.531 70 T N 4.273 118.858 114.554 0.051 0.000 2.728 70 T HA 0.273 4.626 4.350 0.005 0.000 0.296 70 T C -2.547 172.149 174.700 -0.006 0.000 0.940 70 T CA -1.464 60.655 62.100 0.031 0.000 1.013 70 T CB 1.293 70.171 68.868 0.016 0.000 0.912 70 T HN 0.067 nan 8.240 nan 0.000 0.484 71 P HA 0.238 nan 4.420 nan 0.000 0.269 71 P C 0.931 178.203 177.300 -0.045 0.000 1.209 71 P CA 0.118 63.207 63.100 -0.018 0.000 0.776 71 P CB 0.260 31.955 31.700 -0.009 0.000 0.876 72 G N 1.285 110.062 108.800 -0.038 0.000 2.421 72 G HA2 -0.053 3.910 3.960 0.005 0.000 0.300 72 G HA3 -0.053 3.910 3.960 0.005 0.000 0.300 72 G C 0.338 175.187 174.900 -0.085 0.000 0.974 72 G CA 0.258 45.329 45.100 -0.049 0.000 1.062 72 G HN 0.805 nan 8.290 nan 0.000 0.514 73 A N -1.150 121.617 122.820 -0.087 0.000 2.311 73 A HA 0.975 5.297 4.320 0.005 0.000 0.334 73 A C 0.465 177.992 177.584 -0.095 0.000 1.139 73 A CA 0.002 51.962 52.037 -0.129 0.000 0.830 73 A CB 1.924 20.855 19.000 -0.116 0.000 1.234 73 A HN 1.839 nan 8.150 nan 0.000 0.483 74 V N -0.944 118.897 119.914 -0.123 0.000 3.158 74 V HA 0.776 4.898 4.120 0.005 0.000 0.315 74 V C -0.470 175.555 176.094 -0.114 0.000 1.148 74 V CA -0.911 61.329 62.300 -0.100 0.000 1.042 74 V CB 2.084 33.845 31.823 -0.104 0.000 1.101 74 V HN 0.817 nan 8.190 nan 0.000 0.448 75 N N 0.371 119.007 118.700 -0.107 0.000 2.791 75 N HA 0.537 5.280 4.740 0.005 0.000 0.265 75 N C 0.530 175.877 175.510 -0.271 0.000 1.580 75 N CA 0.208 53.195 53.050 -0.105 0.000 0.809 75 N CB 1.039 39.514 38.487 -0.019 0.000 1.178 75 N HN 1.009 nan 8.380 nan 0.000 0.499 76 A N 0.374 123.033 122.820 -0.269 0.000 1.972 76 A HA -0.090 4.233 4.320 0.005 0.000 0.219 76 A C 1.894 179.302 177.584 -0.293 0.000 1.169 76 A CA 1.140 52.986 52.037 -0.320 0.000 0.635 76 A CB -0.452 18.393 19.000 -0.257 0.000 0.810 76 A HN 0.655 nan 8.150 nan 0.000 0.446 77 c N -1.886 116.697 118.600 -0.028 0.000 2.539 77 c HA 0.207 4.780 4.570 0.005 0.000 0.268 77 c C 0.647 174.756 174.090 0.031 0.000 1.395 77 c CA 0.229 56.590 56.329 0.053 0.000 1.757 77 c CB -1.898 40.707 42.510 0.158 0.000 1.851 77 c HN 0.801 nan 8.230 nan 0.000 0.545 78 H N -0.928 118.197 119.070 0.091 0.000 2.748 78 H HA -0.131 4.428 4.556 0.005 0.000 0.322 78 H C -0.491 174.862 175.328 0.041 0.000 1.208 78 H CA 0.276 56.355 56.048 0.052 0.000 1.151 78 H CB -1.662 28.126 29.762 0.043 0.000 1.505 78 H HN 0.456 nan 8.280 nan 0.000 0.429 79 L N -0.453 120.833 121.223 0.104 0.000 2.415 79 L HA 0.466 4.809 4.340 0.005 0.000 0.256 79 L C 0.231 177.113 176.870 0.020 0.000 1.010 79 L CA -0.974 53.904 54.840 0.062 0.000 0.826 79 L CB 2.158 44.249 42.059 0.054 0.000 1.405 79 L HN 0.208 nan 8.230 nan 0.000 0.410 80 S N -0.628 115.068 115.700 -0.007 0.000 2.565 80 S HA 0.097 4.570 4.470 0.005 0.000 0.276 80 S C 1.023 175.553 174.600 -0.116 0.000 1.326 80 S CA -0.634 57.535 58.200 -0.051 0.000 1.045 80 S CB 1.047 64.222 63.200 -0.042 0.000 0.918 80 S HN 0.695 nan 8.310 nan 0.000 0.505 81 c N 3.414 121.870 118.600 -0.241 0.000 2.419 81 c HA -0.015 4.557 4.570 0.005 0.000 0.283 81 c C 3.010 176.843 174.090 -0.428 0.000 1.373 81 c CA 1.018 57.035 56.329 -0.520 0.000 1.781 81 c CB -1.885 39.917 42.510 -1.180 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.021 116.583 115.700 -0.229 0.000 2.382 82 S HA -0.131 4.342 4.470 0.005 0.000 0.228 82 S C 2.029 176.601 174.600 -0.046 0.000 1.027 82 S CA 1.495 59.636 58.200 -0.098 0.000 0.991 82 S CB -0.238 62.932 63.200 -0.050 0.000 0.823 82 S HN 0.646 nan 8.310 nan 0.000 0.469 83 A N 0.965 123.759 122.820 -0.043 0.000 2.070 83 A HA 0.152 4.475 4.320 0.005 0.000 0.220 83 A C 1.868 179.460 177.584 0.013 0.000 1.159 83 A CA 0.912 52.946 52.037 -0.006 0.000 0.656 83 A CB -0.527 18.474 19.000 0.002 0.000 0.800 83 A HN 0.606 nan 8.150 nan 0.000 0.453 84 L N -0.927 120.301 121.223 0.008 0.000 2.612 84 L HA 0.156 4.499 4.340 0.005 0.000 0.230 84 L C 0.981 177.909 176.870 0.097 0.000 1.140 84 L CA 0.167 55.047 54.840 0.067 0.000 0.896 84 L CB -0.114 42.010 42.059 0.108 0.000 1.065 84 L HN 0.345 nan 8.230 nan 0.000 0.447 85 L N -1.111 120.157 121.223 0.075 0.000 2.906 85 L HA 0.205 4.548 4.340 0.005 0.000 0.255 85 L C 0.554 177.458 176.870 0.057 0.000 1.166 85 L CA -0.152 54.743 54.840 0.092 0.000 0.977 85 L CB 0.347 42.477 42.059 0.118 0.000 1.313 85 L HN 0.258 nan 8.230 nan 0.000 0.549 86 Q N 0.179 120.005 119.800 0.043 0.000 2.368 86 Q HA 0.019 4.362 4.340 0.005 0.000 0.237 86 Q C 0.160 176.183 176.000 0.038 0.000 0.987 86 Q CA -0.401 55.421 55.803 0.031 0.000 0.896 86 Q CB 1.250 30.003 28.738 0.025 0.000 1.241 86 Q HN 0.013 nan 8.270 nan 0.000 0.485 87 D N 0.398 120.809 120.400 0.019 0.000 2.144 87 D HA -0.115 4.528 4.640 0.005 0.000 0.200 87 D C 0.259 176.595 176.300 0.060 0.000 0.978 87 D CA 0.980 54.983 54.000 0.005 0.000 0.833 87 D CB 0.017 40.785 40.800 -0.054 0.000 0.961 87 D HN 0.381 nan 8.370 nan 0.000 0.470 88 N N 1.286 120.013 118.700 0.046 0.000 2.420 88 N HA -0.003 4.740 4.740 0.005 0.000 0.262 88 N C 0.882 176.430 175.510 0.062 0.000 1.144 88 N CA -0.065 53.023 53.050 0.063 0.000 0.952 88 N CB 0.686 39.191 38.487 0.030 0.000 1.081 88 N HN 0.154 nan 8.380 nan 0.000 0.480 89 I N 1.383 121.997 120.570 0.074 0.000 3.749 89 I HA 0.175 4.348 4.170 0.005 0.000 0.314 89 I C 1.514 177.622 176.117 -0.016 0.000 1.267 89 I CA -0.290 61.014 61.300 0.006 0.000 1.169 89 I CB -0.045 37.903 38.000 -0.086 0.000 1.009 89 I HN 0.325 nan 8.210 nan 0.000 0.444 90 A N 2.050 124.866 122.820 -0.007 0.000 1.883 90 A HA -0.222 4.100 4.320 0.005 0.000 0.217 90 A C 1.929 179.502 177.584 -0.019 0.000 1.186 90 A CA 2.290 54.313 52.037 -0.024 0.000 0.624 90 A CB -0.586 18.404 19.000 -0.016 0.000 0.822 90 A HN 0.495 nan 8.150 nan 0.000 0.444 91 D N -0.084 120.317 120.400 0.002 0.000 2.117 91 D HA -0.027 4.616 4.640 0.005 0.000 0.198 91 D C 2.260 178.580 176.300 0.033 0.000 0.982 91 D CA 1.475 55.483 54.000 0.015 0.000 0.828 91 D CB -0.512 40.302 40.800 0.023 0.000 0.967 91 D HN 0.430 nan 8.370 nan 0.000 0.464 92 A N 0.750 123.601 122.820 0.051 0.000 1.902 92 A HA -0.147 4.176 4.320 0.005 0.000 0.217 92 A C 2.549 180.227 177.584 0.157 0.000 1.181 92 A CA 1.228 53.338 52.037 0.122 0.000 0.623 92 A CB -0.793 18.252 19.000 0.076 0.000 0.818 92 A HN 0.146 nan 8.150 nan 0.000 0.443 93 V N -0.241 119.713 119.914 0.067 0.000 2.343 93 V HA -0.236 3.886 4.120 0.005 0.000 0.247 93 V C 3.047 179.028 176.094 -0.189 0.000 1.051 93 V CA 1.885 64.141 62.300 -0.074 0.000 1.036 93 V CB -1.091 30.643 31.823 -0.149 0.000 0.654 93 V HN 0.626 nan 8.190 nan 0.000 0.451 94 A N -1.372 121.379 122.820 -0.115 0.000 1.933 94 A HA -0.290 4.033 4.320 0.005 0.000 0.218 94 A C 2.397 179.932 177.584 -0.083 0.000 1.175 94 A CA 2.115 54.083 52.037 -0.115 0.000 0.628 94 A CB -1.090 17.882 19.000 -0.047 0.000 0.814 94 A HN 0.611 nan 8.150 nan 0.000 0.444 95 c N -1.000 117.585 118.600 -0.025 0.000 2.466 95 c HA 0.224 4.797 4.570 0.005 0.000 0.278 95 c C 3.175 177.222 174.090 -0.071 0.000 1.288 95 c CA 0.952 57.283 56.329 0.003 0.000 1.722 95 c CB -1.248 41.308 42.510 0.077 0.000 2.017 95 c HN 0.676 nan 8.230 nan 0.000 0.488 96 A N 0.415 123.191 122.820 -0.074 0.000 1.940 96 A HA -0.191 4.132 4.320 0.005 0.000 0.219 96 A C 2.191 179.727 177.584 -0.081 0.000 1.176 96 A CA 1.861 53.846 52.037 -0.086 0.000 0.631 96 A CB -0.559 18.112 19.000 -0.548 0.000 0.814 96 A HN 0.762 nan 8.150 nan 0.000 0.446 97 K N -0.936 119.311 120.400 -0.254 0.000 2.057 97 K HA -0.169 4.153 4.320 0.005 0.000 0.207 97 K C 2.333 178.941 176.600 0.013 0.000 1.049 97 K CA 1.510 57.632 56.287 -0.274 0.000 0.931 97 K CB -0.153 31.910 32.500 -0.729 0.000 0.714 97 K HN 0.357 nan 8.250 nan 0.000 0.440 98 R N 1.462 121.943 120.500 -0.031 0.000 2.081 98 R HA -0.112 4.231 4.340 0.005 0.000 0.235 98 R C 1.880 178.164 176.300 -0.027 0.000 1.131 98 R CA 1.454 57.580 56.100 0.043 0.000 0.960 98 R CB -0.866 29.485 30.300 0.085 0.000 0.856 98 R HN -0.030 nan 8.270 nan 0.000 0.436 99 V N 0.784 120.504 119.914 -0.324 0.000 2.282 99 V HA -0.254 3.869 4.120 0.005 0.000 0.249 99 V C 2.269 178.207 176.094 -0.259 0.000 1.057 99 V CA 1.965 63.822 62.300 -0.738 0.000 1.032 99 V CB -0.701 30.433 31.823 -1.149 0.000 0.645 99 V HN 0.483 nan 8.190 nan 0.000 0.447 100 V N -1.682 118.217 119.914 -0.025 0.000 3.380 100 V HA 0.011 4.134 4.120 0.005 0.000 0.268 100 V C 2.120 178.263 176.094 0.082 0.000 1.168 100 V CA 1.123 63.462 62.300 0.064 0.000 1.156 100 V CB -0.975 30.969 31.823 0.202 0.000 0.785 100 V HN 0.421 nan 8.190 nan 0.000 0.487 101 R N 0.493 121.062 120.500 0.114 0.000 2.276 101 R HA 0.086 4.429 4.340 0.005 0.000 0.203 101 R C 0.152 176.487 176.300 0.060 0.000 1.017 101 R CA 0.421 56.581 56.100 0.100 0.000 1.010 101 R CB -0.135 30.248 30.300 0.137 0.000 0.900 101 R HN 0.544 nan 8.270 nan 0.000 0.469 102 D N -0.072 120.362 120.400 0.057 0.000 2.354 102 D HA 0.086 4.729 4.640 0.005 0.000 0.247 102 D C -1.450 174.851 176.300 0.001 0.000 1.138 102 D CA -2.048 51.980 54.000 0.047 0.000 0.958 102 D CB 0.663 41.519 40.800 0.093 0.000 1.144 102 D HN -0.256 nan 8.370 nan 0.000 0.458 103 P HA -0.202 nan 4.420 nan 0.000 0.217 103 P C 1.039 178.315 177.300 -0.041 0.000 1.162 103 P CA 1.610 64.696 63.100 -0.023 0.000 0.901 103 P CB 0.227 31.915 31.700 -0.021 0.000 0.793 104 Q N -1.256 118.515 119.800 -0.048 0.000 2.291 104 Q HA -0.008 4.335 4.340 0.005 0.000 0.206 104 Q C 1.434 177.367 176.000 -0.112 0.000 0.976 104 Q CA 0.828 56.590 55.803 -0.068 0.000 0.875 104 Q CB -0.580 28.115 28.738 -0.070 0.000 0.927 104 Q HN 0.271 nan 8.270 nan 0.000 0.450 105 G N 1.196 109.929 108.800 -0.111 0.000 2.566 105 G HA2 -0.386 3.577 3.960 0.005 0.000 0.280 105 G HA3 -0.386 3.577 3.960 0.005 0.000 0.280 105 G C 0.526 175.298 174.900 -0.215 0.000 1.225 105 G CA 0.165 45.175 45.100 -0.149 0.000 0.966 105 G HN 0.367 nan 8.290 nan 0.000 0.560 106 I N 1.533 121.861 120.570 -0.403 0.000 2.530 106 I HA -0.060 4.113 4.170 0.005 0.000 0.257 106 I C 2.618 178.453 176.117 -0.470 0.000 1.179 106 I CA 2.069 62.996 61.300 -0.622 0.000 1.440 106 I CB -0.200 36.995 38.000 -1.343 0.000 1.087 106 I HN 0.488 nan 8.210 nan 0.000 0.440 107 R N 0.184 120.471 120.500 -0.354 0.000 2.328 107 R HA -0.002 4.341 4.340 0.005 0.000 0.207 107 R C 2.208 178.518 176.300 0.017 0.000 1.056 107 R CA 0.733 56.802 56.100 -0.050 0.000 1.016 107 R CB -0.401 29.898 30.300 -0.001 0.000 0.872 107 R HN 0.466 nan 8.270 nan 0.000 0.471 108 A N 0.591 123.358 122.820 -0.089 0.000 1.972 108 A HA -0.121 4.202 4.320 0.005 0.000 0.219 108 A C 0.380 177.860 177.584 -0.172 0.000 1.169 108 A CA 0.562 52.468 52.037 -0.218 0.000 0.635 108 A CB -0.143 18.546 19.000 -0.519 0.000 0.810 108 A HN 0.293 nan 8.150 nan 0.000 0.446 109 W N 0.759 122.058 121.300 -0.001 0.000 2.342 109 W HA 0.307 4.970 4.660 0.004 0.000 0.310 109 W C 1.294 177.893 176.519 0.133 0.000 1.128 109 W CA -0.648 56.743 57.345 0.077 0.000 1.322 109 W CB 0.503 30.017 29.460 0.090 0.000 1.251 109 W HN 0.422 nan 8.180 nan 0.000 0.439 110 R N 3.026 123.696 120.500 0.283 0.000 2.096 110 R HA -0.224 4.118 4.340 0.005 0.000 0.240 110 R C 2.052 178.471 176.300 0.198 0.000 1.139 110 R CA 2.371 58.590 56.100 0.198 0.000 0.952 110 R CB -0.278 30.104 30.300 0.137 0.000 0.854 110 R HN 0.512 nan 8.270 nan 0.000 0.436 111 A N 0.082 123.039 122.820 0.229 0.000 1.978 111 A HA -0.215 4.108 4.320 0.005 0.000 0.220 111 A C 1.896 179.548 177.584 0.115 0.000 1.170 111 A CA 1.347 53.471 52.037 0.144 0.000 0.636 111 A CB -1.048 18.063 19.000 0.184 0.000 0.810 111 A HN 0.773 nan 8.150 nan 0.000 0.448 112 W N 0.776 122.111 121.300 0.058 0.000 2.358 112 W HA -0.183 4.480 4.660 0.005 0.000 0.303 112 W C 2.316 178.811 176.519 -0.039 0.000 1.208 112 W CA 1.944 59.283 57.345 -0.010 0.000 1.274 112 W CB -0.123 29.338 29.460 0.001 0.000 1.138 112 W HN 0.253 nan 8.180 nan 0.000 0.515 113 R N -0.056 120.540 120.500 0.158 0.000 2.081 113 R HA -0.183 4.160 4.340 0.005 0.000 0.235 113 R C 1.824 177.991 176.300 -0.222 0.000 1.131 113 R CA 1.792 57.862 56.100 -0.051 0.000 0.960 113 R CB -0.776 29.592 30.300 0.113 0.000 0.856 113 R HN 0.263 nan 8.270 nan 0.000 0.436 114 N N 0.152 118.751 118.700 -0.168 0.000 2.216 114 N HA -0.083 4.659 4.740 0.005 0.000 0.183 114 N C 1.459 176.760 175.510 -0.347 0.000 1.017 114 N CA 1.048 53.968 53.050 -0.217 0.000 0.861 114 N CB -0.004 38.380 38.487 -0.171 0.000 0.986 114 N HN 0.141 nan 8.380 nan 0.000 0.428 115 R N -0.786 119.446 120.500 -0.447 0.000 2.335 115 R HA 0.326 4.668 4.340 0.005 0.000 0.210 115 R C 0.971 176.982 176.300 -0.481 0.000 0.892 115 R CA 0.157 55.882 56.100 -0.624 0.000 1.048 115 R CB 0.086 29.736 30.300 -1.083 0.000 1.067 115 R HN 0.274 nan 8.270 nan 0.000 0.524 116 c N -0.466 117.769 118.600 -0.607 0.000 3.054 116 c HA 0.197 4.770 4.570 0.005 0.000 0.527 116 c C 1.183 174.759 174.090 -0.856 0.000 1.347 116 c CA -0.475 55.449 56.329 -0.675 0.000 2.453 116 c CB 0.157 42.156 42.510 -0.852 0.000 3.406 116 c HN 0.364 nan 8.230 nan 0.000 0.562 117 Q N 2.187 121.182 119.800 -1.342 0.000 2.283 117 Q HA -0.006 4.337 4.340 0.005 0.000 0.301 117 Q C -0.039 175.697 176.000 -0.441 0.000 1.063 117 Q CA 1.024 56.182 55.803 -1.075 0.000 0.952 117 Q CB -0.124 28.044 28.738 -0.950 0.000 1.166 117 Q HN 0.672 nan 8.270 nan 0.000 0.381 118 N N 1.814 120.369 118.700 -0.242 0.000 2.714 118 N HA -0.243 4.500 4.740 0.005 0.000 0.250 118 N C -1.114 174.331 175.510 -0.108 0.000 1.117 118 N CA 0.668 53.645 53.050 -0.122 0.000 0.719 118 N CB -0.491 37.935 38.487 -0.102 0.000 1.081 118 N HN 0.551 nan 8.380 nan 0.000 0.557 119 R N 0.046 120.476 120.500 -0.117 0.000 2.892 119 R HA 0.301 4.644 4.340 0.005 0.000 0.265 119 R C -0.809 175.490 176.300 -0.001 0.000 1.025 119 R CA -0.910 55.152 56.100 -0.063 0.000 0.982 119 R CB 0.900 31.153 30.300 -0.078 0.000 1.185 119 R HN -0.027 nan 8.270 nan 0.000 0.484 120 D N 1.937 122.351 120.400 0.023 0.000 2.359 120 D HA 0.047 4.690 4.640 0.005 0.000 0.250 120 D C 0.593 176.955 176.300 0.103 0.000 1.264 120 D CA -0.127 53.900 54.000 0.046 0.000 0.911 120 D CB 1.009 41.824 40.800 0.025 0.000 1.056 120 D HN 0.377 nan 8.370 nan 0.000 0.499 121 V N 1.901 121.908 119.914 0.155 0.000 3.342 121 V HA 0.253 4.376 4.120 0.005 0.000 0.322 121 V C 1.810 178.078 176.094 0.289 0.000 1.370 121 V CA -0.217 62.281 62.300 0.331 0.000 1.170 121 V CB -0.388 31.631 31.823 0.327 0.000 1.101 121 V HN 0.286 nan 8.190 nan 0.000 0.442 122 R N 1.740 122.322 120.500 0.136 0.000 2.096 122 R HA -0.189 4.154 4.340 0.005 0.000 0.235 122 R C 2.388 178.721 176.300 0.056 0.000 1.127 122 R CA 2.035 58.192 56.100 0.094 0.000 0.968 122 R CB -0.331 30.000 30.300 0.053 0.000 0.861 122 R HN 0.879 nan 8.270 nan 0.000 0.440 123 Q N -0.309 119.470 119.800 -0.035 0.000 2.234 123 Q HA -0.208 4.135 4.340 0.005 0.000 0.206 123 Q C 1.086 176.985 176.000 -0.167 0.000 0.980 123 Q CA 1.626 57.343 55.803 -0.144 0.000 0.869 123 Q CB -0.435 28.148 28.738 -0.260 0.000 0.912 123 Q HN 0.417 nan 8.270 nan 0.000 0.436 124 Y N 1.004 121.349 120.300 0.075 0.000 2.352 124 Y HA -0.076 4.476 4.550 0.004 0.000 0.292 124 Y C 2.209 178.143 175.900 0.058 0.000 1.136 124 Y CA 1.176 59.329 58.100 0.088 0.000 1.227 124 Y CB 0.304 38.839 38.460 0.124 0.000 0.991 124 Y HN 0.260 nan 8.280 nan 0.000 0.545 125 V N -3.693 116.319 119.914 0.164 0.000 3.528 125 V HA 0.209 4.332 4.120 0.005 0.000 0.294 125 V C 0.317 176.445 176.094 0.056 0.000 1.404 125 V CA -0.367 61.995 62.300 0.103 0.000 1.065 125 V CB -0.135 31.753 31.823 0.108 0.000 0.904 125 V HN -0.051 nan 8.190 nan 0.000 0.435 126 Q N 1.971 121.794 119.800 0.038 0.000 2.274 126 Q HA 0.371 4.713 4.340 0.005 0.000 0.280 126 Q C 1.442 177.451 176.000 0.014 0.000 1.047 126 Q CA 1.352 57.167 55.803 0.019 0.000 0.907 126 Q CB 0.521 29.261 28.738 0.004 0.000 1.171 126 Q HN 0.995 nan 8.270 nan 0.000 0.381 127 G N 1.799 110.607 108.800 0.013 0.000 2.179 127 G HA2 -0.334 3.629 3.960 0.005 0.000 0.260 127 G HA3 -0.334 3.629 3.960 0.005 0.000 0.260 127 G C 0.795 175.701 174.900 0.010 0.000 0.977 127 G CA 0.256 45.362 45.100 0.010 0.000 0.641 127 G HN 0.664 nan 8.290 nan 0.000 0.533 128 c N 0.581 119.190 118.600 0.014 0.000 2.539 128 c HA 0.528 5.101 4.570 0.005 0.000 0.268 128 c C 2.328 176.425 174.090 0.011 0.000 1.395 128 c CA 0.655 56.991 56.329 0.011 0.000 1.757 128 c CB -0.932 41.584 42.510 0.011 0.000 1.851 128 c HN 2.116 nan 8.230 nan 0.000 0.545 129 G N 1.150 109.959 108.800 0.015 0.000 2.182 129 G HA2 -0.125 3.838 3.960 0.005 0.000 0.248 129 G HA3 -0.125 3.838 3.960 0.005 0.000 0.248 129 G C -0.046 174.864 174.900 0.016 0.000 1.042 129 G CA 0.557 45.665 45.100 0.014 0.000 0.775 129 G HN 0.996 nan 8.290 nan 0.000 0.501 130 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 0.027 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556