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 2hec_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGAFQIN 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 0.000 176.590 176.600 -0.016 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 1 K CB 0.000 32.386 32.500 -0.190 0.000 1.064 2 V N 5.259 125.150 119.914 -0.038 0.000 2.318 2 V HA 0.381 4.504 4.120 0.004 0.000 0.271 2 V C -0.195 175.915 176.094 0.026 0.000 1.030 2 V CA -0.528 61.805 62.300 0.055 0.000 0.844 2 V CB 0.074 31.923 31.823 0.043 0.000 1.015 2 V HN 0.562 nan 8.190 nan 0.000 0.460 3 F N 2.547 122.505 119.950 0.013 0.000 2.459 3 F HA 0.226 4.755 4.527 0.003 0.000 0.346 3 F C 1.253 177.019 175.800 -0.056 0.000 1.128 3 F CA 0.149 58.121 58.000 -0.046 0.000 1.268 3 F CB 0.615 39.545 39.000 -0.117 0.000 1.161 3 F HN 0.450 nan 8.300 nan 0.000 0.583 4 E N 2.113 122.365 120.200 0.087 0.000 2.319 4 E HA 0.128 4.480 4.350 0.004 0.000 0.268 4 E C 0.990 177.535 176.600 -0.091 0.000 1.050 4 E CA -0.524 55.888 56.400 0.020 0.000 0.878 4 E CB 1.271 30.972 29.700 0.002 0.000 1.066 4 E HN 0.590 nan 8.360 nan 0.000 0.406 5 R N 1.617 122.026 120.500 -0.151 0.000 2.143 5 R HA -0.237 4.105 4.340 0.004 0.000 0.239 5 R C 1.894 178.075 176.300 -0.197 0.000 1.126 5 R CA 2.520 58.441 56.100 -0.298 0.000 0.927 5 R CB -0.484 29.775 30.300 -0.068 0.000 0.860 5 R HN 0.648 nan 8.270 nan 0.000 0.433 6 c N 0.457 119.010 118.600 -0.079 0.000 2.432 6 c HA -0.026 4.546 4.570 0.004 0.000 0.280 6 c C 2.529 176.601 174.090 -0.030 0.000 1.353 6 c CA 0.679 56.982 56.329 -0.044 0.000 1.766 6 c CB -0.892 41.608 42.510 -0.016 0.000 1.924 6 c HN 0.663 nan 8.230 nan 0.000 0.509 7 E N 0.760 120.956 120.200 -0.007 0.000 2.051 7 E HA -0.241 4.111 4.350 0.004 0.000 0.192 7 E C 2.061 178.707 176.600 0.077 0.000 0.991 7 E CA 1.165 57.601 56.400 0.059 0.000 0.799 7 E CB -0.194 29.566 29.700 0.101 0.000 0.748 7 E HN 0.506 nan 8.360 nan 0.000 0.449 8 L N 0.870 122.094 121.223 0.002 0.000 2.083 8 L HA -0.064 4.279 4.340 0.004 0.000 0.209 8 L C 2.259 179.009 176.870 -0.200 0.000 1.083 8 L CA 2.091 56.781 54.840 -0.249 0.000 0.752 8 L CB -0.695 41.045 42.059 -0.532 0.000 0.899 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.297 122.441 122.820 -0.137 0.000 1.883 9 A HA -0.229 4.094 4.320 0.004 0.000 0.217 9 A C 2.433 179.992 177.584 -0.042 0.000 1.186 9 A CA 1.900 53.897 52.037 -0.067 0.000 0.624 9 A CB -0.546 18.436 19.000 -0.029 0.000 0.822 9 A HN 0.507 nan 8.150 nan 0.000 0.444 10 R N -1.128 119.354 120.500 -0.030 0.000 2.092 10 R HA -0.069 4.273 4.340 0.004 0.000 0.231 10 R C 2.261 178.547 176.300 -0.023 0.000 1.119 10 R CA 1.695 57.786 56.100 -0.014 0.000 0.970 10 R CB -0.689 29.610 30.300 -0.000 0.000 0.864 10 R HN 0.532 nan 8.270 nan 0.000 0.440 11 T N 1.752 116.287 114.554 -0.032 0.000 2.708 11 T HA -0.070 4.283 4.350 0.004 0.000 0.266 11 T C 1.901 176.549 174.700 -0.086 0.000 1.037 11 T CA 0.986 63.063 62.100 -0.039 0.000 1.146 11 T CB -0.121 68.734 68.868 -0.022 0.000 0.865 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.651 121.801 121.223 -0.121 0.000 2.046 12 L HA -0.096 4.246 4.340 0.004 0.000 0.208 12 L C 2.704 179.504 176.870 -0.116 0.000 1.077 12 L CA 1.381 56.134 54.840 -0.146 0.000 0.747 12 L CB -0.491 41.484 42.059 -0.141 0.000 0.896 12 L HN 0.232 nan 8.230 nan 0.000 0.432 13 K N 0.487 120.850 120.400 -0.062 0.000 2.097 13 K HA -0.223 4.100 4.320 0.004 0.000 0.206 13 K C 2.308 178.886 176.600 -0.037 0.000 1.049 13 K CA 1.280 57.547 56.287 -0.032 0.000 0.933 13 K CB 0.016 32.513 32.500 -0.005 0.000 0.717 13 K HN 0.062 nan 8.250 nan 0.000 0.442 14 R N 0.380 120.857 120.500 -0.039 0.000 2.120 14 R HA -0.014 4.329 4.340 0.004 0.000 0.234 14 R C 1.690 177.961 176.300 -0.049 0.000 1.123 14 R CA 1.009 57.090 56.100 -0.033 0.000 0.975 14 R CB -0.024 30.262 30.300 -0.023 0.000 0.866 14 R HN 0.210 nan 8.270 nan 0.000 0.446 15 L N -0.253 120.921 121.223 -0.081 0.000 2.627 15 L HA 0.216 4.558 4.340 0.004 0.000 0.233 15 L C 0.837 177.624 176.870 -0.137 0.000 1.144 15 L CA 0.388 55.160 54.840 -0.112 0.000 0.892 15 L CB 0.298 42.269 42.059 -0.146 0.000 1.039 15 L HN 0.493 nan 8.230 nan 0.000 0.442 16 G N -0.222 108.521 108.800 -0.095 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 0.754 175.606 174.900 -0.080 0.000 1.042 16 G CA 0.183 45.247 45.100 -0.060 0.000 0.791 16 G HN 0.152 nan 8.290 nan 0.000 0.502 17 M N -0.096 119.410 119.600 -0.157 0.000 2.514 17 M HA 0.133 4.615 4.480 0.004 0.000 0.258 17 M C 0.892 177.238 176.300 0.077 0.000 1.119 17 M CA 0.200 55.354 55.300 -0.244 0.000 1.111 17 M CB -0.454 31.770 32.600 -0.626 0.000 1.390 17 M HN 0.266 nan 8.290 nan 0.000 0.475 18 D N 1.134 121.590 120.400 0.094 0.000 2.363 18 D HA 0.304 4.947 4.640 0.004 0.000 0.263 18 D C 1.180 177.584 176.300 0.173 0.000 1.258 18 D CA 1.261 55.356 54.000 0.159 0.000 0.907 18 D CB 0.165 41.024 40.800 0.098 0.000 1.107 18 D HN 0.570 nan 8.370 nan 0.000 0.495 19 G N 3.607 112.536 108.800 0.214 0.000 2.159 19 G HA2 -0.334 3.629 3.960 0.004 0.000 0.256 19 G HA3 -0.334 3.629 3.960 0.004 0.000 0.256 19 G C 0.269 175.266 174.900 0.161 0.000 0.977 19 G CA 0.132 45.320 45.100 0.147 0.000 0.652 19 G HN 0.591 nan 8.290 nan 0.000 0.531 20 Y N 2.440 122.843 120.300 0.172 0.000 2.677 20 Y HA 0.350 4.903 4.550 0.004 0.000 0.335 20 Y C 1.498 177.476 175.900 0.131 0.000 1.162 20 Y CA 0.400 58.587 58.100 0.145 0.000 1.483 20 Y CB 0.336 38.889 38.460 0.154 0.000 1.209 20 Y HN 0.345 nan 8.280 nan 0.000 0.528 21 R N 4.056 124.272 120.500 -0.473 0.000 3.516 21 R HA -0.211 4.132 4.340 0.004 0.000 0.271 21 R C 1.012 177.230 176.300 -0.137 0.000 1.098 21 R CA 0.959 56.868 56.100 -0.319 0.000 0.732 21 R CB -2.237 27.894 30.300 -0.281 0.000 1.152 21 R HN 1.414 nan 8.270 nan 0.000 0.455 22 G N -0.587 108.160 108.800 -0.087 0.000 2.162 22 G HA2 -0.328 3.634 3.960 0.004 0.000 0.260 22 G HA3 -0.328 3.634 3.960 0.004 0.000 0.260 22 G C 0.257 175.124 174.900 -0.055 0.000 0.976 22 G CA 0.357 45.423 45.100 -0.057 0.000 0.655 22 G HN 0.426 nan 8.290 nan 0.000 0.533 23 I N 2.585 123.133 120.570 -0.036 0.000 2.297 23 I HA 0.385 4.558 4.170 0.004 0.000 0.291 23 I C 1.195 177.320 176.117 0.014 0.000 1.033 23 I CA -0.230 60.985 61.300 -0.142 0.000 1.253 23 I CB 1.389 39.138 38.000 -0.419 0.000 1.396 23 I HN 0.319 nan 8.210 nan 0.000 0.476 24 S N 5.516 121.219 115.700 0.006 0.000 2.576 24 S HA 0.059 4.532 4.470 0.004 0.000 0.272 24 S C 1.013 175.732 174.600 0.198 0.000 1.352 24 S CA -0.620 57.643 58.200 0.104 0.000 1.021 24 S CB 1.106 64.357 63.200 0.086 0.000 0.887 24 S HN 0.622 nan 8.310 nan 0.000 0.542 25 L N 2.389 123.759 121.223 0.245 0.000 2.042 25 L HA 0.008 4.350 4.340 0.004 0.000 0.210 25 L C 2.631 179.653 176.870 0.254 0.000 1.076 25 L CA 2.415 57.432 54.840 0.296 0.000 0.749 25 L CB -1.523 40.642 42.059 0.177 0.000 0.893 25 L HN 0.961 nan 8.230 nan 0.000 0.432 26 A N -0.756 122.180 122.820 0.193 0.000 2.024 26 A HA -0.219 4.104 4.320 0.004 0.000 0.220 26 A C 2.121 179.808 177.584 0.172 0.000 1.164 26 A CA 1.853 54.015 52.037 0.210 0.000 0.643 26 A CB -0.732 18.397 19.000 0.214 0.000 0.806 26 A HN 0.641 nan 8.150 nan 0.000 0.451 27 N N -1.233 117.541 118.700 0.122 0.000 2.216 27 N HA -0.142 4.601 4.740 0.004 0.000 0.183 27 N C 1.594 177.107 175.510 0.004 0.000 1.017 27 N CA 1.235 54.333 53.050 0.081 0.000 0.861 27 N CB -0.329 38.150 38.487 -0.013 0.000 0.986 27 N HN 0.774 nan 8.380 nan 0.000 0.428 28 W N 1.190 122.503 121.300 0.022 0.000 2.388 28 W HA 0.018 4.680 4.660 0.003 0.000 0.294 28 W C 2.386 178.936 176.519 0.052 0.000 1.212 28 W CA 0.214 57.553 57.345 -0.009 0.000 1.271 28 W CB -0.102 29.344 29.460 -0.024 0.000 1.126 28 W HN -0.000 nan 8.180 nan 0.000 0.535 29 M N -0.925 118.832 119.600 0.261 0.000 2.132 29 M HA -0.178 4.304 4.480 0.004 0.000 0.263 29 M C 2.200 178.465 176.300 -0.059 0.000 1.065 29 M CA 1.163 56.561 55.300 0.164 0.000 1.122 29 M CB -1.920 30.789 32.600 0.183 0.000 1.365 29 M HN 0.191 nan 8.290 nan 0.000 0.411 30 c N 0.680 119.076 118.600 -0.339 0.000 2.429 30 c HA -0.158 4.414 4.570 0.004 0.000 0.277 30 c C 2.823 176.847 174.090 -0.109 0.000 1.262 30 c CA 0.876 56.794 56.329 -0.685 0.000 1.733 30 c CB -1.233 40.990 42.510 -0.478 0.000 2.010 30 c HN 0.526 nan 8.230 nan 0.000 0.483 31 L N 2.056 123.307 121.223 0.047 0.000 1.994 31 L HA 0.054 4.396 4.340 0.004 0.000 0.208 31 L C 2.670 179.554 176.870 0.024 0.000 1.071 31 L CA 2.695 57.576 54.840 0.069 0.000 0.745 31 L CB -1.004 41.021 42.059 -0.056 0.000 0.892 31 L HN 0.341 nan 8.230 nan 0.000 0.431 32 A N -0.450 122.411 122.820 0.068 0.000 1.940 32 A HA -0.269 4.054 4.320 0.004 0.000 0.219 32 A C 2.312 179.762 177.584 -0.223 0.000 1.176 32 A CA 2.028 54.033 52.037 -0.053 0.000 0.631 32 A CB -0.666 18.329 19.000 -0.008 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.446 33 K N -0.710 119.480 120.400 -0.350 0.000 2.009 33 K HA -0.181 4.141 4.320 0.004 0.000 0.210 33 K C 1.598 177.774 176.600 -0.707 0.000 1.049 33 K CA 2.059 57.824 56.287 -0.870 0.000 0.929 33 K CB -0.705 31.352 32.500 -0.738 0.000 0.714 33 K HN 0.619 nan 8.250 nan 0.000 0.440 34 W N 1.146 122.326 121.300 -0.200 0.000 2.467 34 W HA 0.029 4.690 4.660 0.002 0.000 0.275 34 W C 2.133 178.599 176.519 -0.087 0.000 1.239 34 W CA 0.394 57.667 57.345 -0.119 0.000 1.266 34 W CB 0.163 29.573 29.460 -0.083 0.000 1.112 34 W HN 0.130 nan 8.180 nan 0.000 0.576 35 E N -0.293 119.953 120.200 0.077 0.000 2.072 35 E HA -0.121 4.231 4.350 0.004 0.000 0.190 35 E C 1.978 178.584 176.600 0.010 0.000 0.982 35 E CA 1.892 58.331 56.400 0.065 0.000 0.803 35 E CB -0.434 29.287 29.700 0.034 0.000 0.755 35 E HN 0.345 nan 8.360 nan 0.000 0.453 36 S N -2.677 112.972 115.700 -0.084 0.000 2.684 36 S HA 0.322 4.795 4.470 0.004 0.000 0.268 36 S C 1.254 175.762 174.600 -0.153 0.000 1.075 36 S CA 0.445 58.595 58.200 -0.083 0.000 1.184 36 S CB 1.114 64.275 63.200 -0.064 0.000 1.129 36 S HN 0.247 nan 8.310 nan 0.000 0.630 37 G N 1.422 110.029 108.800 -0.322 0.000 2.182 37 G HA2 -0.293 3.670 3.960 0.004 0.000 0.248 37 G HA3 -0.293 3.670 3.960 0.004 0.000 0.248 37 G C 0.225 174.929 174.900 -0.327 0.000 1.042 37 G CA -0.071 44.754 45.100 -0.459 0.000 0.775 37 G HN 0.993 nan 8.290 nan 0.000 0.501 38 Y N -3.040 117.196 120.300 -0.107 0.000 3.929 38 Y HA -0.256 4.297 4.550 0.005 0.000 0.225 38 Y C 0.979 176.889 175.900 0.018 0.000 1.200 38 Y CA 0.528 58.581 58.100 -0.079 0.000 1.791 38 Y CB -1.736 36.718 38.460 -0.009 0.000 1.561 38 Y HN 0.593 nan 8.280 nan 0.000 0.657 39 N N 1.165 119.913 118.700 0.081 0.000 2.444 39 N HA 0.203 4.945 4.740 0.004 0.000 0.262 39 N C 0.862 176.411 175.510 0.064 0.000 0.974 39 N CA 0.242 53.341 53.050 0.083 0.000 0.933 39 N CB 1.302 39.810 38.487 0.035 0.000 1.137 39 N HN 0.217 nan 8.380 nan 0.000 0.498 40 T N 1.136 115.755 114.554 0.109 0.000 3.035 40 T HA -0.117 4.235 4.350 0.004 0.000 0.268 40 T C 1.334 176.085 174.700 0.085 0.000 1.109 40 T CA 0.880 63.035 62.100 0.091 0.000 1.119 40 T CB -0.083 68.872 68.868 0.144 0.000 0.900 40 T HN 0.664 nan 8.240 nan 0.000 0.503 41 R N 1.401 121.945 120.500 0.074 0.000 2.334 41 R HA 0.611 4.953 4.340 0.004 0.000 0.216 41 R C 0.825 177.171 176.300 0.077 0.000 0.905 41 R CA 0.109 56.255 56.100 0.078 0.000 1.064 41 R CB -0.351 29.984 30.300 0.059 0.000 1.046 41 R HN 0.289 nan 8.270 nan 0.000 0.508 42 A N 1.434 124.292 122.820 0.063 0.000 2.520 42 A HA 0.331 4.654 4.320 0.004 0.000 0.245 42 A C 0.081 177.697 177.584 0.053 0.000 1.072 42 A CA 0.528 52.594 52.037 0.049 0.000 0.761 42 A CB -0.005 19.015 19.000 0.033 0.000 1.004 42 A HN 0.549 nan 8.150 nan 0.000 0.499 43 T N 0.130 114.695 114.554 0.019 0.000 2.909 43 T HA 0.665 5.017 4.350 0.004 0.000 0.299 43 T C -0.900 173.774 174.700 -0.042 0.000 1.073 43 T CA -0.896 61.169 62.100 -0.058 0.000 0.999 43 T CB 1.540 70.362 68.868 -0.076 0.000 1.098 43 T HN 0.535 nan 8.240 nan 0.000 0.477 44 N N 0.705 119.359 118.700 -0.076 0.000 2.500 44 N HA 0.359 5.101 4.740 0.004 0.000 0.291 44 N C -1.957 173.558 175.510 0.008 0.000 1.092 44 N CA -0.616 52.431 53.050 -0.005 0.000 0.890 44 N CB 1.608 40.105 38.487 0.016 0.000 1.466 44 N HN 0.787 nan 8.380 nan 0.000 0.507 45 Y N 2.580 122.839 120.300 -0.068 0.000 2.335 45 Y HA 0.364 4.916 4.550 0.003 0.000 0.331 45 Y C -0.358 175.532 175.900 -0.018 0.000 1.094 45 Y CA -0.308 57.761 58.100 -0.052 0.000 1.253 45 Y CB 0.648 39.088 38.460 -0.034 0.000 1.203 45 Y HN 0.443 nan 8.280 nan 0.000 0.508 46 N N 5.991 124.291 118.700 -0.668 0.000 2.699 46 N HA 0.190 4.932 4.740 0.004 0.000 0.232 46 N C 0.435 175.440 175.510 -0.841 0.000 1.027 46 N CA 0.268 53.007 53.050 -0.517 0.000 0.920 46 N CB 1.640 39.973 38.487 -0.257 0.000 1.148 46 N HN 0.891 nan 8.380 nan 0.000 0.509 47 A N 1.867 124.260 122.820 -0.712 0.000 1.978 47 A HA -0.113 4.210 4.320 0.004 0.000 0.220 47 A C 2.091 179.559 177.584 -0.192 0.000 1.170 47 A CA 1.969 53.766 52.037 -0.401 0.000 0.636 47 A CB -0.604 18.378 19.000 -0.028 0.000 0.810 47 A HN 0.591 nan 8.150 nan 0.000 0.448 48 G N 0.123 108.825 108.800 -0.164 0.000 2.422 48 G HA2 -0.196 3.766 3.960 0.004 0.000 0.218 48 G HA3 -0.196 3.766 3.960 0.004 0.000 0.218 48 G C 1.053 175.906 174.900 -0.078 0.000 1.146 48 G CA 1.463 46.510 45.100 -0.087 0.000 0.769 48 G HN 0.725 nan 8.290 nan 0.000 0.547 49 D N -1.896 118.435 120.400 -0.115 0.000 2.527 49 D HA 0.042 4.684 4.640 0.004 0.000 0.224 49 D C 0.980 177.235 176.300 -0.075 0.000 1.217 49 D CA -0.409 53.545 54.000 -0.076 0.000 0.819 49 D CB -0.173 40.592 40.800 -0.058 0.000 1.061 49 D HN 0.235 nan 8.370 nan 0.000 0.515 50 R N 0.147 120.573 120.500 -0.125 0.000 3.878 50 R HA -0.133 4.210 4.340 0.004 0.000 0.330 50 R C -0.095 176.237 176.300 0.054 0.000 1.186 50 R CA 1.022 57.125 56.100 0.005 0.000 0.885 50 R CB -2.844 27.519 30.300 0.105 0.000 1.377 50 R HN 0.498 nan 8.270 nan 0.000 0.523 51 S N -0.863 114.797 115.700 -0.066 0.000 2.681 51 S HA 0.727 5.200 4.470 0.004 0.000 0.299 51 S C 0.099 174.713 174.600 0.023 0.000 1.113 51 S CA -0.551 57.660 58.200 0.018 0.000 1.013 51 S CB 2.817 66.011 63.200 -0.010 0.000 1.076 51 S HN 0.102 nan 8.310 nan 0.000 0.534 52 T N 1.573 116.183 114.554 0.094 0.000 2.893 52 T HA 0.486 4.838 4.350 0.004 0.000 0.293 52 T C -1.631 172.999 174.700 -0.117 0.000 1.027 52 T CA -0.709 61.361 62.100 -0.050 0.000 0.988 52 T CB 1.365 70.125 68.868 -0.181 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.740 122.045 120.400 -0.158 0.000 2.198 53 D HA 0.365 5.007 4.640 0.004 0.000 0.245 53 D C -0.915 175.301 176.300 -0.141 0.000 1.079 53 D CA -0.014 53.994 54.000 0.014 0.000 0.854 53 D CB 1.152 42.014 40.800 0.103 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 Y N 0.419 120.834 120.300 0.191 0.000 2.376 54 Y HA 0.491 5.044 4.550 0.005 0.000 0.340 54 Y C 1.167 177.160 175.900 0.154 0.000 0.965 54 Y CA -0.335 57.860 58.100 0.158 0.000 1.078 54 Y CB 2.069 40.618 38.460 0.150 0.000 1.193 54 Y HN 0.650 nan 8.280 nan 0.000 0.452 55 G N 1.102 110.056 108.800 0.257 0.000 2.693 55 G HA2 -0.075 3.887 3.960 0.004 0.000 0.226 55 G HA3 -0.075 3.887 3.960 0.004 0.000 0.226 55 G C 0.889 175.825 174.900 0.061 0.000 1.354 55 G CA -0.091 45.103 45.100 0.158 0.000 0.873 55 G HN 1.129 nan 8.290 nan 0.000 0.562 56 A N -1.140 121.641 122.820 -0.065 0.000 1.940 56 A HA 0.233 4.555 4.320 0.004 0.000 0.219 56 A C 2.016 179.364 177.584 -0.393 0.000 1.176 56 A CA 2.510 54.373 52.037 -0.289 0.000 0.631 56 A CB -0.342 18.340 19.000 -0.529 0.000 0.814 56 A HN 1.005 nan 8.150 nan 0.000 0.446 57 F N -1.113 118.861 119.950 0.041 0.000 2.695 57 F HA 0.162 4.692 4.527 0.005 0.000 0.303 57 F C 0.484 176.387 175.800 0.171 0.000 1.091 57 F CA -0.041 57.953 58.000 -0.009 0.000 1.300 57 F CB 0.385 39.380 39.000 -0.008 0.000 1.071 57 F HN 0.090 nan 8.300 nan 0.000 0.578 58 Q N 1.316 121.309 119.800 0.321 0.000 2.443 58 Q HA -0.204 4.139 4.340 0.004 0.000 0.337 58 Q C -0.335 175.971 176.000 0.511 0.000 1.401 58 Q CA 0.642 56.656 55.803 0.351 0.000 0.943 58 Q CB -1.815 27.092 28.738 0.281 0.000 1.177 58 Q HN 0.512 nan 8.270 nan 0.000 0.394 59 I N 1.135 122.006 120.570 0.502 0.000 2.441 59 I HA 0.071 4.244 4.170 0.004 0.000 0.287 59 I C 1.298 177.708 176.117 0.487 0.000 1.049 59 I CA -0.030 61.557 61.300 0.479 0.000 1.381 59 I CB 0.583 38.822 38.000 0.397 0.000 1.409 59 I HN 0.173 nan 8.210 nan 0.000 0.523 60 N N 3.828 122.839 118.700 0.519 0.000 2.520 60 N HA -0.005 4.737 4.740 0.004 0.000 0.273 60 N C 1.018 176.770 175.510 0.404 0.000 1.155 60 N CA -0.038 53.279 53.050 0.445 0.000 0.967 60 N CB 1.212 39.938 38.487 0.398 0.000 1.092 60 N HN 0.712 nan 8.380 nan 0.000 0.457 61 S N 3.256 119.149 115.700 0.322 0.000 2.515 61 S HA -0.074 4.399 4.470 0.004 0.000 0.231 61 S C 1.699 176.306 174.600 0.012 0.000 0.987 61 S CA 0.329 58.665 58.200 0.227 0.000 0.936 61 S CB 0.050 63.452 63.200 0.336 0.000 0.766 61 S HN 0.685 nan 8.310 nan 0.000 0.528 62 R N -0.140 120.289 120.500 -0.119 0.000 2.090 62 R HA 0.032 4.375 4.340 0.004 0.000 0.228 62 R C 1.140 177.022 176.300 -0.697 0.000 1.110 62 R CA 1.383 57.214 56.100 -0.448 0.000 0.973 62 R CB -0.101 29.789 30.300 -0.683 0.000 0.869 62 R HN 0.603 nan 8.270 nan 0.000 0.440 63 Y N -3.222 116.845 120.300 -0.388 0.000 2.589 63 Y HA 0.148 4.700 4.550 0.004 0.000 0.271 63 Y C 1.224 176.569 175.900 -0.925 0.000 1.107 63 Y CA -0.343 57.269 58.100 -0.815 0.000 1.273 63 Y CB 0.095 37.742 38.460 -1.353 0.000 1.266 63 Y HN 0.024 nan 8.280 nan 0.000 0.504 64 W N -0.254 121.123 121.300 0.127 0.000 2.699 64 W HA 0.264 4.926 4.660 0.004 0.000 0.267 64 W C 0.550 177.081 176.519 0.021 0.000 1.182 64 W CA 0.002 57.383 57.345 0.059 0.000 1.453 64 W CB -0.038 29.467 29.460 0.075 0.000 1.054 64 W HN -0.036 nan 8.180 nan 0.000 0.595 65 c N -0.236 118.486 118.600 0.202 0.000 2.971 65 c HA 0.678 5.250 4.570 0.004 0.000 0.310 65 c C -0.514 173.593 174.090 0.028 0.000 1.285 65 c CA -1.321 55.065 56.329 0.095 0.000 1.593 65 c CB 0.961 43.511 42.510 0.066 0.000 2.076 65 c HN 0.187 nan 8.230 nan 0.000 0.472 66 N N 0.944 119.642 118.700 -0.004 0.000 2.425 66 N HA 0.456 5.199 4.740 0.004 0.000 0.268 66 N C 0.019 175.504 175.510 -0.041 0.000 0.991 66 N CA -0.079 52.964 53.050 -0.011 0.000 0.931 66 N CB 1.025 39.515 38.487 0.004 0.000 1.130 66 N HN 0.869 nan 8.380 nan 0.000 0.493 67 D N 2.014 122.409 120.400 -0.008 0.000 2.500 67 D HA 0.202 4.845 4.640 0.004 0.000 0.217 67 D C 1.171 177.492 176.300 0.034 0.000 1.159 67 D CA 0.291 54.294 54.000 0.004 0.000 0.828 67 D CB -0.301 40.548 40.800 0.083 0.000 1.039 67 D HN 0.676 nan 8.370 nan 0.000 0.512 68 G N 2.101 110.915 108.800 0.024 0.000 2.328 68 G HA2 -0.441 3.521 3.960 0.004 0.000 0.256 68 G HA3 -0.441 3.521 3.960 0.004 0.000 0.256 68 G C 1.011 175.927 174.900 0.027 0.000 1.014 68 G CA 0.857 45.969 45.100 0.020 0.000 0.620 68 G HN 0.622 nan 8.290 nan 0.000 0.530 69 K N 0.066 120.495 120.400 0.047 0.000 2.373 69 K HA 0.399 4.722 4.320 0.004 0.000 0.202 69 K C 0.058 176.695 176.600 0.061 0.000 1.025 69 K CA 0.445 56.762 56.287 0.050 0.000 1.115 69 K CB 0.436 32.968 32.500 0.054 0.000 0.858 69 K HN 0.204 nan 8.250 nan 0.000 0.525 70 T N 4.002 118.588 114.554 0.053 0.000 2.733 70 T HA 0.284 4.637 4.350 0.004 0.000 0.294 70 T C -2.561 172.134 174.700 -0.009 0.000 0.956 70 T CA -1.527 60.594 62.100 0.036 0.000 0.987 70 T CB 1.347 70.233 68.868 0.030 0.000 0.920 70 T HN 0.048 nan 8.240 nan 0.000 0.470 71 P HA 0.270 nan 4.420 nan 0.000 0.268 71 P C 0.951 178.211 177.300 -0.067 0.000 1.205 71 P CA 0.248 63.330 63.100 -0.030 0.000 0.771 71 P CB 0.351 32.039 31.700 -0.019 0.000 0.858 72 G N 1.604 110.365 108.800 -0.065 0.000 2.321 72 G HA2 -0.109 3.853 3.960 0.004 0.000 0.287 72 G HA3 -0.109 3.853 3.960 0.004 0.000 0.287 72 G C 0.380 175.193 174.900 -0.144 0.000 1.018 72 G CA 0.117 45.163 45.100 -0.090 0.000 0.855 72 G HN 0.827 nan 8.290 nan 0.000 0.507 73 A N -1.026 121.716 122.820 -0.130 0.000 2.304 73 A HA 0.892 5.215 4.320 0.004 0.000 0.301 73 A C 0.655 178.154 177.584 -0.142 0.000 1.132 73 A CA 0.127 52.059 52.037 -0.175 0.000 0.819 73 A CB 1.415 20.341 19.000 -0.124 0.000 1.094 73 A HN 1.814 nan 8.150 nan 0.000 0.492 74 V N -0.299 119.502 119.914 -0.189 0.000 3.096 74 V HA 0.747 4.870 4.120 0.004 0.000 0.319 74 V C -0.218 175.801 176.094 -0.126 0.000 1.103 74 V CA -0.931 61.288 62.300 -0.135 0.000 1.016 74 V CB 1.993 33.732 31.823 -0.140 0.000 1.090 74 V HN 0.819 nan 8.190 nan 0.000 0.449 75 N N 0.406 119.056 118.700 -0.084 0.000 2.791 75 N HA 0.517 5.260 4.740 0.004 0.000 0.265 75 N C 0.557 175.959 175.510 -0.179 0.000 1.580 75 N CA 0.200 53.215 53.050 -0.059 0.000 0.809 75 N CB 0.981 39.483 38.487 0.026 0.000 1.178 75 N HN 0.988 nan 8.380 nan 0.000 0.499 76 A N 0.221 122.931 122.820 -0.184 0.000 1.972 76 A HA -0.104 4.218 4.320 0.004 0.000 0.219 76 A C 1.883 179.313 177.584 -0.257 0.000 1.169 76 A CA 1.202 53.105 52.037 -0.224 0.000 0.635 76 A CB -0.498 18.473 19.000 -0.048 0.000 0.810 76 A HN 0.650 nan 8.150 nan 0.000 0.446 77 c N -1.822 116.765 118.600 -0.022 0.000 2.562 77 c HA 0.207 4.780 4.570 0.004 0.000 0.266 77 c C 0.666 174.757 174.090 0.001 0.000 1.382 77 c CA 0.186 56.527 56.329 0.021 0.000 1.742 77 c CB -1.968 40.623 42.510 0.134 0.000 1.812 77 c HN 0.799 nan 8.230 nan 0.000 0.559 78 H N -0.844 118.279 119.070 0.089 0.000 2.677 78 H HA -0.144 4.415 4.556 0.004 0.000 0.321 78 H C -0.465 174.888 175.328 0.042 0.000 1.171 78 H CA 0.189 56.268 56.048 0.052 0.000 1.139 78 H CB -1.601 28.186 29.762 0.043 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.223 121.069 121.223 0.115 0.000 2.424 79 L HA 0.442 4.784 4.340 0.004 0.000 0.258 79 L C 0.241 177.130 176.870 0.031 0.000 0.995 79 L CA -0.909 53.973 54.840 0.070 0.000 0.821 79 L CB 2.194 44.290 42.059 0.062 0.000 1.383 79 L HN 0.204 nan 8.230 nan 0.000 0.410 80 S N -0.401 115.302 115.700 0.004 0.000 2.565 80 S HA 0.087 4.560 4.470 0.004 0.000 0.276 80 S C 1.060 175.601 174.600 -0.099 0.000 1.326 80 S CA -0.661 57.515 58.200 -0.039 0.000 1.045 80 S CB 0.968 64.149 63.200 -0.031 0.000 0.918 80 S HN 0.715 nan 8.310 nan 0.000 0.505 81 c N 3.514 121.982 118.600 -0.219 0.000 2.419 81 c HA -0.024 4.548 4.570 0.004 0.000 0.283 81 c C 3.011 176.872 174.090 -0.382 0.000 1.373 81 c CA 1.009 57.057 56.329 -0.467 0.000 1.781 81 c CB -1.869 39.957 42.510 -1.141 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.022 116.594 115.700 -0.213 0.000 2.400 82 S HA -0.146 4.327 4.470 0.004 0.000 0.232 82 S C 2.020 176.603 174.600 -0.029 0.000 1.025 82 S CA 1.503 59.652 58.200 -0.085 0.000 0.993 82 S CB -0.237 62.938 63.200 -0.042 0.000 0.808 82 S HN 0.652 nan 8.310 nan 0.000 0.478 83 A N 0.946 123.750 122.820 -0.026 0.000 2.070 83 A HA 0.136 4.458 4.320 0.004 0.000 0.220 83 A C 1.862 179.467 177.584 0.036 0.000 1.159 83 A CA 1.007 53.050 52.037 0.010 0.000 0.656 83 A CB -0.538 18.471 19.000 0.015 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.896 120.350 121.223 0.038 0.000 2.612 84 L HA 0.161 4.504 4.340 0.004 0.000 0.230 84 L C 0.999 177.943 176.870 0.123 0.000 1.140 84 L CA 0.076 54.975 54.840 0.099 0.000 0.896 84 L CB -0.110 42.036 42.059 0.145 0.000 1.065 84 L HN 0.318 nan 8.230 nan 0.000 0.447 85 L N -1.207 120.074 121.223 0.097 0.000 2.906 85 L HA 0.207 4.550 4.340 0.004 0.000 0.255 85 L C 0.702 177.620 176.870 0.080 0.000 1.166 85 L CA -0.162 54.743 54.840 0.110 0.000 0.977 85 L CB 0.225 42.359 42.059 0.126 0.000 1.313 85 L HN 0.275 nan 8.230 nan 0.000 0.549 86 Q N 0.202 120.043 119.800 0.068 0.000 2.471 86 Q HA 0.018 4.360 4.340 0.004 0.000 0.223 86 Q C 0.130 176.173 176.000 0.071 0.000 1.045 86 Q CA -0.328 55.509 55.803 0.057 0.000 0.956 86 Q CB 1.099 29.866 28.738 0.048 0.000 1.249 86 Q HN 0.023 nan 8.270 nan 0.000 0.549 87 D N 0.035 120.467 120.400 0.054 0.000 2.213 87 D HA -0.081 4.561 4.640 0.004 0.000 0.205 87 D C 0.148 176.516 176.300 0.112 0.000 0.961 87 D CA 0.754 54.788 54.000 0.058 0.000 0.853 87 D CB 0.046 40.839 40.800 -0.011 0.000 0.967 87 D HN 0.350 nan 8.370 nan 0.000 0.496 88 N N 1.524 120.273 118.700 0.082 0.000 2.401 88 N HA 0.008 4.750 4.740 0.004 0.000 0.255 88 N C 1.053 176.620 175.510 0.094 0.000 1.110 88 N CA -0.099 53.006 53.050 0.091 0.000 0.949 88 N CB 0.725 39.242 38.487 0.050 0.000 1.110 88 N HN 0.129 nan 8.380 nan 0.000 0.490 89 I N 1.546 122.184 120.570 0.113 0.000 3.444 89 I HA 0.101 4.274 4.170 0.004 0.000 0.287 89 I C 1.675 177.806 176.117 0.024 0.000 1.302 89 I CA -0.015 61.317 61.300 0.053 0.000 1.368 89 I CB -0.087 37.888 38.000 -0.041 0.000 1.048 89 I HN 0.331 nan 8.210 nan 0.000 0.487 90 A N 2.039 124.869 122.820 0.016 0.000 1.892 90 A HA -0.246 4.076 4.320 0.004 0.000 0.218 90 A C 1.970 179.546 177.584 -0.014 0.000 1.188 90 A CA 2.385 54.415 52.037 -0.012 0.000 0.631 90 A CB -0.677 18.318 19.000 -0.008 0.000 0.822 90 A HN 0.510 nan 8.150 nan 0.000 0.447 91 D N -0.212 120.195 120.400 0.011 0.000 2.117 91 D HA -0.019 4.623 4.640 0.004 0.000 0.198 91 D C 2.258 178.575 176.300 0.029 0.000 0.982 91 D CA 1.479 55.490 54.000 0.017 0.000 0.828 91 D CB -0.486 40.332 40.800 0.030 0.000 0.967 91 D HN 0.435 nan 8.370 nan 0.000 0.464 92 A N 0.692 123.551 122.820 0.066 0.000 1.933 92 A HA -0.125 4.197 4.320 0.004 0.000 0.218 92 A C 2.525 180.168 177.584 0.099 0.000 1.175 92 A CA 1.037 53.157 52.037 0.138 0.000 0.628 92 A CB -0.656 18.461 19.000 0.196 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.329 119.596 119.914 0.017 0.000 2.358 93 V HA -0.211 3.912 4.120 0.004 0.000 0.246 93 V C 3.039 178.964 176.094 -0.281 0.000 1.047 93 V CA 1.833 64.024 62.300 -0.181 0.000 1.035 93 V CB -1.030 30.676 31.823 -0.195 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 A N -1.369 121.349 122.820 -0.171 0.000 1.933 94 A HA -0.280 4.043 4.320 0.004 0.000 0.218 94 A C 2.380 179.883 177.584 -0.135 0.000 1.175 94 A CA 2.044 53.983 52.037 -0.162 0.000 0.628 94 A CB -1.061 17.891 19.000 -0.080 0.000 0.814 94 A HN 0.610 nan 8.150 nan 0.000 0.444 95 c N -0.980 117.569 118.600 -0.084 0.000 2.457 95 c HA 0.250 4.822 4.570 0.004 0.000 0.278 95 c C 3.144 177.144 174.090 -0.149 0.000 1.309 95 c CA 0.878 57.175 56.329 -0.055 0.000 1.735 95 c CB -1.249 41.282 42.510 0.035 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.518 123.223 122.820 -0.192 0.000 1.902 96 A HA -0.185 4.137 4.320 0.004 0.000 0.217 96 A C 2.207 179.687 177.584 -0.175 0.000 1.181 96 A CA 1.828 53.732 52.037 -0.222 0.000 0.623 96 A CB -0.583 17.996 19.000 -0.702 0.000 0.818 96 A HN 0.747 nan 8.150 nan 0.000 0.443 97 K N -0.962 119.242 120.400 -0.327 0.000 2.097 97 K HA -0.180 4.143 4.320 0.004 0.000 0.206 97 K C 2.322 178.917 176.600 -0.009 0.000 1.049 97 K CA 1.510 57.618 56.287 -0.297 0.000 0.933 97 K CB -0.136 31.936 32.500 -0.714 0.000 0.717 97 K HN 0.340 nan 8.250 nan 0.000 0.442 98 R N 1.362 121.812 120.500 -0.083 0.000 2.073 98 R HA -0.096 4.247 4.340 0.004 0.000 0.234 98 R C 1.890 178.095 176.300 -0.160 0.000 1.134 98 R CA 1.379 57.459 56.100 -0.033 0.000 0.952 98 R CB -0.836 29.468 30.300 0.006 0.000 0.850 98 R HN -0.038 nan 8.270 nan 0.000 0.433 99 V N 0.770 120.386 119.914 -0.497 0.000 2.287 99 V HA -0.245 3.878 4.120 0.004 0.000 0.248 99 V C 2.222 178.090 176.094 -0.377 0.000 1.053 99 V CA 1.956 63.679 62.300 -0.961 0.000 1.027 99 V CB -0.679 30.400 31.823 -1.240 0.000 0.646 99 V HN 0.468 nan 8.190 nan 0.000 0.447 100 V N -1.589 118.266 119.914 -0.099 0.000 3.510 100 V HA 0.022 4.144 4.120 0.004 0.000 0.270 100 V C 2.092 178.204 176.094 0.030 0.000 1.201 100 V CA 1.402 63.708 62.300 0.009 0.000 1.166 100 V CB -1.042 30.876 31.823 0.159 0.000 0.825 100 V HN 0.412 nan 8.190 nan 0.000 0.484 101 R N 0.064 120.594 120.500 0.050 0.000 2.299 101 R HA 0.093 4.436 4.340 0.004 0.000 0.197 101 R C 0.301 176.618 176.300 0.029 0.000 0.971 101 R CA 0.215 56.347 56.100 0.053 0.000 1.030 101 R CB 0.044 30.400 30.300 0.094 0.000 0.932 101 R HN 0.552 nan 8.270 nan 0.000 0.477 102 D N -0.211 120.204 120.400 0.025 0.000 2.354 102 D HA 0.052 4.695 4.640 0.004 0.000 0.247 102 D C -1.304 174.987 176.300 -0.014 0.000 1.138 102 D CA -1.881 52.138 54.000 0.031 0.000 0.958 102 D CB 0.969 41.815 40.800 0.077 0.000 1.144 102 D HN -0.085 nan 8.370 nan 0.000 0.458 103 P HA -0.206 nan 4.420 nan 0.000 0.216 103 P C 0.874 178.144 177.300 -0.050 0.000 1.150 103 P CA 1.386 64.466 63.100 -0.032 0.000 0.843 103 P CB 0.348 32.033 31.700 -0.026 0.000 0.787 104 Q N -0.625 119.140 119.800 -0.058 0.000 2.170 104 Q HA 0.013 4.355 4.340 0.004 0.000 0.203 104 Q C 1.553 177.484 176.000 -0.114 0.000 0.976 104 Q CA 0.979 56.737 55.803 -0.075 0.000 0.858 104 Q CB -0.507 28.181 28.738 -0.083 0.000 0.907 104 Q HN 0.318 nan 8.270 nan 0.000 0.433 105 G N 1.168 109.894 108.800 -0.123 0.000 2.550 105 G HA2 -0.374 3.589 3.960 0.004 0.000 0.277 105 G HA3 -0.374 3.589 3.960 0.004 0.000 0.277 105 G C 0.494 175.266 174.900 -0.213 0.000 1.190 105 G CA 0.157 45.160 45.100 -0.162 0.000 0.971 105 G HN 0.349 nan 8.290 nan 0.000 0.559 106 I N 1.724 122.065 120.570 -0.382 0.000 2.700 106 I HA 0.045 4.218 4.170 0.004 0.000 0.261 106 I C 2.587 178.490 176.117 -0.358 0.000 1.219 106 I CA 1.769 62.746 61.300 -0.538 0.000 1.463 106 I CB -0.245 37.008 38.000 -1.245 0.000 1.092 106 I HN 0.481 nan 8.210 nan 0.000 0.452 107 R N 0.206 120.545 120.500 -0.268 0.000 2.328 107 R HA 0.015 4.358 4.340 0.004 0.000 0.207 107 R C 2.212 178.546 176.300 0.057 0.000 1.056 107 R CA 0.768 56.882 56.100 0.024 0.000 1.016 107 R CB -0.396 29.927 30.300 0.039 0.000 0.872 107 R HN 0.444 nan 8.270 nan 0.000 0.471 108 A N 0.507 123.290 122.820 -0.061 0.000 2.024 108 A HA -0.128 4.195 4.320 0.004 0.000 0.220 108 A C 0.309 177.802 177.584 -0.151 0.000 1.164 108 A CA 0.641 52.558 52.037 -0.201 0.000 0.643 108 A CB -0.134 18.580 19.000 -0.477 0.000 0.806 108 A HN 0.285 nan 8.150 nan 0.000 0.451 109 W N 0.010 121.334 121.300 0.040 0.000 2.314 109 W HA 0.386 5.048 4.660 0.004 0.000 0.310 109 W C 0.649 177.255 176.519 0.145 0.000 1.075 109 W CA -0.838 56.569 57.345 0.105 0.000 1.253 109 W CB 1.210 30.746 29.460 0.127 0.000 1.238 109 W HN -0.028 nan 8.180 nan 0.000 0.440 110 V N 3.692 123.781 119.914 0.292 0.000 2.392 110 V HA -0.336 3.786 4.120 0.004 0.000 0.249 110 V C 2.311 178.508 176.094 0.172 0.000 1.059 110 V CA 2.556 64.971 62.300 0.193 0.000 1.051 110 V CB -1.091 30.803 31.823 0.119 0.000 0.658 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -0.877 122.067 122.820 0.207 0.000 1.978 111 A HA -0.286 4.036 4.320 0.004 0.000 0.220 111 A C 1.934 179.557 177.584 0.066 0.000 1.170 111 A CA 1.909 54.012 52.037 0.110 0.000 0.636 111 A CB -0.873 18.226 19.000 0.165 0.000 0.810 111 A HN 0.760 nan 8.150 nan 0.000 0.448 112 W N 0.714 122.043 121.300 0.047 0.000 2.358 112 W HA -0.183 4.480 4.660 0.005 0.000 0.303 112 W C 2.222 178.718 176.519 -0.038 0.000 1.208 112 W CA 1.963 59.303 57.345 -0.009 0.000 1.274 112 W CB -0.131 29.337 29.460 0.012 0.000 1.138 112 W HN 0.258 nan 8.180 nan 0.000 0.515 113 R N 0.167 120.673 120.500 0.010 0.000 2.096 113 R HA -0.155 4.187 4.340 0.004 0.000 0.235 113 R C 1.976 178.109 176.300 -0.278 0.000 1.127 113 R CA 1.868 57.865 56.100 -0.171 0.000 0.968 113 R CB -0.677 29.659 30.300 0.059 0.000 0.861 113 R HN 0.179 nan 8.270 nan 0.000 0.440 114 N N 0.086 118.658 118.700 -0.213 0.000 2.171 114 N HA -0.078 4.664 4.740 0.004 0.000 0.184 114 N C 1.298 176.587 175.510 -0.369 0.000 1.021 114 N CA 1.124 54.027 53.050 -0.245 0.000 0.854 114 N CB 0.059 38.428 38.487 -0.198 0.000 0.994 114 N HN 0.177 nan 8.380 nan 0.000 0.426 115 R N -0.799 119.412 120.500 -0.482 0.000 2.335 115 R HA 0.341 4.683 4.340 0.004 0.000 0.210 115 R C 1.077 177.093 176.300 -0.474 0.000 0.892 115 R CA 0.154 55.864 56.100 -0.650 0.000 1.048 115 R CB -0.245 29.261 30.300 -1.324 0.000 1.067 115 R HN 0.262 nan 8.270 nan 0.000 0.524 116 c N -0.035 118.223 118.600 -0.570 0.000 2.683 116 c HA 0.191 4.764 4.570 0.004 0.000 0.491 116 c C 1.194 174.845 174.090 -0.733 0.000 1.342 116 c CA -0.443 55.539 56.329 -0.578 0.000 2.476 116 c CB 0.099 42.191 42.510 -0.696 0.000 3.150 116 c HN 0.405 nan 8.230 nan 0.000 0.551 117 Q N 2.135 121.192 119.800 -1.239 0.000 2.283 117 Q HA -0.009 4.334 4.340 0.004 0.000 0.301 117 Q C 0.050 175.806 176.000 -0.407 0.000 1.063 117 Q CA 1.035 56.234 55.803 -1.007 0.000 0.952 117 Q CB -0.095 28.028 28.738 -1.025 0.000 1.166 117 Q HN 0.682 nan 8.270 nan 0.000 0.381 118 N N 1.455 120.031 118.700 -0.206 0.000 2.753 118 N HA -0.241 4.501 4.740 0.004 0.000 0.251 118 N C -0.952 174.506 175.510 -0.086 0.000 1.097 118 N CA 0.707 53.696 53.050 -0.102 0.000 0.786 118 N CB -0.449 37.981 38.487 -0.095 0.000 1.137 118 N HN 0.561 nan 8.380 nan 0.000 0.566 119 R N 0.279 120.725 120.500 -0.091 0.000 2.856 119 R HA 0.288 4.631 4.340 0.004 0.000 0.258 119 R C -0.634 175.676 176.300 0.018 0.000 1.066 119 R CA -0.856 55.219 56.100 -0.041 0.000 1.045 119 R CB 0.728 30.997 30.300 -0.051 0.000 1.178 119 R HN -0.038 nan 8.270 nan 0.000 0.499 120 D N 1.954 122.375 120.400 0.035 0.000 2.374 120 D HA 0.044 4.687 4.640 0.004 0.000 0.240 120 D C 0.784 177.147 176.300 0.106 0.000 1.229 120 D CA -0.143 53.889 54.000 0.053 0.000 0.895 120 D CB 1.049 41.864 40.800 0.026 0.000 1.046 120 D HN 0.383 nan 8.370 nan 0.000 0.498 121 V N 1.999 122.012 119.914 0.164 0.000 3.633 121 V HA 0.168 4.290 4.120 0.004 0.000 0.283 121 V C 1.942 178.199 176.094 0.272 0.000 1.305 121 V CA 0.011 62.509 62.300 0.331 0.000 1.153 121 V CB -0.522 31.508 31.823 0.346 0.000 0.950 121 V HN 0.275 nan 8.190 nan 0.000 0.432 122 R N 1.921 122.496 120.500 0.126 0.000 2.105 122 R HA -0.225 4.117 4.340 0.004 0.000 0.239 122 R C 2.429 178.752 176.300 0.037 0.000 1.135 122 R CA 2.175 58.326 56.100 0.085 0.000 0.967 122 R CB -0.501 29.827 30.300 0.047 0.000 0.861 122 R HN 0.874 nan 8.270 nan 0.000 0.442 123 Q N -0.250 119.510 119.800 -0.066 0.000 2.248 123 Q HA -0.229 4.114 4.340 0.004 0.000 0.208 123 Q C 1.122 177.003 176.000 -0.197 0.000 0.984 123 Q CA 1.768 57.463 55.803 -0.179 0.000 0.875 123 Q CB -0.497 28.057 28.738 -0.308 0.000 0.910 123 Q HN 0.441 nan 8.270 nan 0.000 0.433 124 Y N 0.898 121.247 120.300 0.081 0.000 2.421 124 Y HA -0.057 4.495 4.550 0.003 0.000 0.292 124 Y C 2.212 178.149 175.900 0.062 0.000 1.136 124 Y CA 1.095 59.251 58.100 0.093 0.000 1.255 124 Y CB 0.259 38.798 38.460 0.133 0.000 0.991 124 Y HN 0.259 nan 8.280 nan 0.000 0.552 125 V N -3.982 116.031 119.914 0.164 0.000 3.556 125 V HA 0.206 4.329 4.120 0.004 0.000 0.287 125 V C 0.377 176.505 176.094 0.056 0.000 1.422 125 V CA -0.337 62.025 62.300 0.104 0.000 1.038 125 V CB -0.092 31.798 31.823 0.111 0.000 0.850 125 V HN -0.066 nan 8.190 nan 0.000 0.437 126 Q N 2.075 121.898 119.800 0.039 0.000 2.274 126 Q HA 0.389 4.732 4.340 0.004 0.000 0.280 126 Q C 1.400 177.407 176.000 0.013 0.000 1.047 126 Q CA 1.391 57.206 55.803 0.020 0.000 0.907 126 Q CB 0.486 29.227 28.738 0.005 0.000 1.171 126 Q HN 1.008 nan 8.270 nan 0.000 0.381 127 G N 1.910 110.717 108.800 0.013 0.000 2.179 127 G HA2 -0.309 3.653 3.960 0.004 0.000 0.260 127 G HA3 -0.309 3.653 3.960 0.004 0.000 0.260 127 G C 0.749 175.654 174.900 0.008 0.000 0.977 127 G CA 0.170 45.275 45.100 0.008 0.000 0.641 127 G HN 0.659 nan 8.290 nan 0.000 0.533 128 c N 0.602 119.210 118.600 0.012 0.000 2.618 128 c HA 0.542 5.114 4.570 0.004 0.000 0.264 128 c C 2.307 176.403 174.090 0.009 0.000 1.334 128 c CA 0.632 56.966 56.329 0.009 0.000 1.731 128 c CB -0.911 41.605 42.510 0.009 0.000 1.852 128 c HN 2.092 nan 8.230 nan 0.000 0.566 129 G N 1.247 110.055 108.800 0.013 0.000 2.160 129 G HA2 -0.147 3.816 3.960 0.004 0.000 0.244 129 G HA3 -0.147 3.816 3.960 0.004 0.000 0.244 129 G C 0.013 174.922 174.900 0.015 0.000 1.022 129 G CA 0.600 45.707 45.100 0.012 0.000 0.741 129 G HN 0.972 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556