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 2i2p_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 R N 0.993 121.494 120.500 0.002 0.000 2.509 3 R HA 0.350 4.690 4.340 0.000 0.000 0.297 3 R C 0.089 176.391 176.300 0.002 0.000 0.951 3 R CA -0.187 55.914 56.100 0.002 0.000 1.103 3 R CB 0.432 30.733 30.300 0.001 0.000 1.283 3 R HN 0.055 nan 8.270 nan 0.000 0.534 4 R N 1.163 121.664 120.500 0.003 0.000 2.782 4 R HA 0.520 4.860 4.340 0.000 0.000 0.258 4 R C -0.716 175.586 176.300 0.003 0.000 1.055 4 R CA -0.482 55.620 56.100 0.003 0.000 1.065 4 R CB 1.579 31.880 30.300 0.002 0.000 1.172 4 R HN 0.060 nan 8.270 nan 0.000 0.510 5 V N 1.504 121.420 119.914 0.003 0.000 2.876 5 V HA 0.731 4.851 4.120 0.000 0.000 0.312 5 V C -0.217 175.880 176.094 0.004 0.000 1.085 5 V CA -0.795 61.508 62.300 0.004 0.000 0.945 5 V CB 1.495 33.321 31.823 0.004 0.000 1.017 5 V HN 0.878 nan 8.190 nan 0.000 0.428 6 I N 0.780 121.353 120.570 0.004 0.000 3.445 6 I HA 1.033 5.203 4.170 0.000 0.000 0.303 6 I C 0.673 176.793 176.117 0.004 0.000 1.129 6 I CA -0.351 60.952 61.300 0.004 0.000 0.989 6 I CB 1.726 39.728 38.000 0.004 0.000 1.314 6 I HN 0.772 nan 8.210 nan 0.000 0.488 7 G N 0.191 108.993 108.800 0.004 0.000 2.529 7 G HA2 0.393 4.353 3.960 0.000 0.000 0.220 7 G HA3 0.393 4.353 3.960 0.000 0.000 0.220 7 G C -0.432 174.471 174.900 0.004 0.000 1.976 7 G CA 0.066 45.169 45.100 0.004 0.000 0.789 7 G HN 0.764 nan 8.290 nan 0.000 0.695 8 Q N -1.073 118.730 119.800 0.004 0.000 2.578 8 Q HA 0.373 4.713 4.340 0.000 0.000 0.284 8 Q C -1.713 174.289 176.000 0.003 0.000 0.960 8 Q CA -0.740 55.065 55.803 0.004 0.000 0.809 8 Q CB 2.197 30.938 28.738 0.005 0.000 1.462 8 Q HN 0.332 nan 8.270 nan 0.000 0.392 9 R N 2.986 123.487 120.500 0.003 0.000 2.575 9 R HA 0.250 4.590 4.340 0.000 0.000 0.281 9 R C -0.989 175.313 176.300 0.002 0.000 1.272 9 R CA -0.384 55.717 56.100 0.002 0.000 1.417 9 R CB 0.150 30.450 30.300 0.001 0.000 1.121 9 R HN 0.357 nan 8.270 nan 0.000 0.583 10 K N 3.070 123.471 120.400 0.003 0.000 2.102 10 K HA 0.468 4.788 4.320 0.000 0.000 0.244 10 K C 0.565 177.167 176.600 0.002 0.000 1.021 10 K CA -0.504 55.785 56.287 0.004 0.000 0.913 10 K CB 0.577 33.080 32.500 0.005 0.000 1.062 10 K HN 0.485 nan 8.250 nan 0.000 0.485 11 I N -4.364 116.207 120.570 0.002 0.000 3.524 11 I HA 0.392 4.562 4.170 0.000 0.000 0.312 11 I C -1.141 174.976 176.117 -0.000 0.000 1.203 11 I CA -1.620 59.680 61.300 -0.001 0.000 0.974 11 I CB 0.798 38.797 38.000 -0.003 0.000 1.352 11 I HN 0.097 nan 8.210 nan 0.000 0.475 12 L N 3.593 124.813 121.223 -0.004 0.000 2.562 12 L HA 0.255 4.595 4.340 0.000 0.000 0.271 12 L C -1.712 175.156 176.870 -0.002 0.000 1.167 12 L CA -0.787 54.050 54.840 -0.005 0.000 0.917 12 L CB -1.291 40.761 42.059 -0.012 0.000 1.187 12 L HN 0.562 nan 8.230 nan 0.000 0.482 13 P HA -0.018 nan 4.420 nan 0.000 0.306 13 P C -0.047 177.263 177.300 0.018 0.000 1.301 13 P CA -0.637 62.472 63.100 0.015 0.000 0.744 13 P CB 0.522 32.236 31.700 0.023 0.000 1.400 14 D N 0.315 120.743 120.400 0.047 0.000 2.571 14 D HA -0.054 4.586 4.640 0.000 0.000 0.231 14 D C -0.976 175.354 176.300 0.050 0.000 1.133 14 D CA -0.874 53.177 54.000 0.085 0.000 0.862 14 D CB 0.472 41.384 40.800 0.186 0.000 1.179 14 D HN 0.159 nan 8.370 nan 0.000 0.474 15 P HA -0.137 nan 4.420 nan 0.000 0.221 15 P C 0.718 178.027 177.300 0.016 0.000 1.145 15 P CA 1.253 64.300 63.100 -0.088 0.000 0.795 15 P CB 0.581 32.094 31.700 -0.312 0.000 0.775 16 K N -3.157 117.332 120.400 0.148 0.000 2.824 16 K HA 0.162 4.482 4.320 0.000 0.000 0.178 16 K C 1.398 178.090 176.600 0.153 0.000 1.749 16 K CA -0.048 56.327 56.287 0.147 0.000 1.342 16 K CB -0.824 31.777 32.500 0.168 0.000 1.902 16 K HN -0.073 nan 8.250 nan 0.000 0.618 17 F N 2.367 122.421 119.950 0.174 0.000 2.546 17 F HA 0.071 4.598 4.527 0.000 0.000 0.298 17 F C 0.853 176.678 175.800 0.042 0.000 1.120 17 F CA 1.429 59.474 58.000 0.076 0.000 1.456 17 F CB 0.222 39.243 39.000 0.034 0.000 1.088 17 F HN 0.282 nan 8.300 nan 0.000 0.572 18 G N 1.166 110.090 108.800 0.207 0.000 3.168 18 G HA2 -0.021 3.939 3.960 0.000 0.000 0.268 18 G HA3 -0.021 3.939 3.960 0.000 0.000 0.268 18 G C -0.443 174.534 174.900 0.129 0.000 0.800 18 G CA 0.197 45.370 45.100 0.122 0.000 0.765 18 G HN 0.930 nan 8.290 nan 0.000 0.368 19 S N 0.839 116.592 115.700 0.088 0.000 2.240 19 S HA 0.378 4.848 4.470 0.000 0.000 0.234 19 S C 0.390 175.008 174.600 0.029 0.000 0.850 19 S CA 0.179 58.411 58.200 0.053 0.000 1.015 19 S CB 0.792 64.012 63.200 0.034 0.000 1.268 19 S HN 0.699 nan 8.310 nan 0.000 0.384 20 E N 2.003 122.218 120.200 0.025 0.000 2.021 20 E HA -0.216 4.134 4.350 0.000 0.000 0.200 20 E C 2.127 178.736 176.600 0.015 0.000 1.015 20 E CA 1.944 58.355 56.400 0.018 0.000 0.824 20 E CB -0.478 29.232 29.700 0.017 0.000 0.762 20 E HN 0.826 nan 8.360 nan 0.000 0.454 21 L N 0.245 121.477 121.223 0.015 0.000 2.081 21 L HA -0.181 4.159 4.340 0.000 0.000 0.212 21 L C 2.540 179.419 176.870 0.016 0.000 1.080 21 L CA 1.229 56.081 54.840 0.020 0.000 0.754 21 L CB -0.892 41.183 42.059 0.027 0.000 0.893 21 L HN 0.161 nan 8.230 nan 0.000 0.433 22 L N 1.168 122.376 121.223 -0.025 0.000 2.089 22 L HA -0.260 4.080 4.340 0.000 0.000 0.213 22 L C 2.779 179.653 176.870 0.008 0.000 1.079 22 L CA 2.376 57.166 54.840 -0.084 0.000 0.758 22 L CB -1.171 40.808 42.059 -0.134 0.000 0.891 22 L HN 0.486 nan 8.230 nan 0.000 0.433 23 A N 0.432 123.263 122.820 0.019 0.000 1.927 23 A HA -0.292 4.028 4.320 0.000 0.000 0.220 23 A C 2.247 179.856 177.584 0.042 0.000 1.185 23 A CA 2.273 54.326 52.037 0.027 0.000 0.639 23 A CB -0.542 18.466 19.000 0.013 0.000 0.820 23 A HN 0.576 nan 8.150 nan 0.000 0.451 24 K N -1.759 118.671 120.400 0.049 0.000 2.059 24 K HA -0.214 4.106 4.320 0.000 0.000 0.212 24 K C 1.768 178.413 176.600 0.075 0.000 1.050 24 K CA 1.765 58.083 56.287 0.052 0.000 0.927 24 K CB -0.474 32.061 32.500 0.058 0.000 0.714 24 K HN 0.490 nan 8.250 nan 0.000 0.447 25 F N 1.443 121.374 119.950 -0.031 0.000 2.250 25 F HA -0.209 4.318 4.527 0.000 0.000 0.301 25 F C 2.077 177.865 175.800 -0.019 0.000 1.077 25 F CA 1.300 59.290 58.000 -0.017 0.000 1.348 25 F CB -0.026 38.918 39.000 -0.093 0.000 1.040 25 F HN -0.105 nan 8.300 nan 0.000 0.509 26 V N -1.132 118.822 119.914 0.067 0.000 2.878 26 V HA -0.066 4.054 4.120 0.000 0.000 0.250 26 V C 1.819 177.889 176.094 -0.040 0.000 1.075 26 V CA 1.624 63.928 62.300 0.006 0.000 1.096 26 V CB -0.448 31.396 31.823 0.034 0.000 0.724 26 V HN 0.267 nan 8.190 nan 0.000 0.467 27 N N 1.395 120.078 118.700 -0.029 0.000 2.182 27 N HA 0.096 4.836 4.740 0.000 0.000 0.186 27 N C 1.937 177.414 175.510 -0.054 0.000 1.036 27 N CA 1.979 55.009 53.050 -0.033 0.000 0.850 27 N CB -0.483 37.994 38.487 -0.016 0.000 1.010 27 N HN 0.479 nan 8.380 nan 0.000 0.432 28 I N 1.636 122.170 120.570 -0.060 0.000 2.181 28 I HA -0.273 3.897 4.170 0.000 0.000 0.247 28 I C 2.422 178.473 176.117 -0.110 0.000 1.081 28 I CA 1.178 62.433 61.300 -0.074 0.000 1.340 28 I CB -0.263 37.692 38.000 -0.075 0.000 1.036 28 I HN 0.090 nan 8.210 nan 0.000 0.417 29 L N 0.049 121.165 121.223 -0.178 0.000 2.131 29 L HA 0.001 4.341 4.340 0.000 0.000 0.206 29 L C 1.516 178.321 176.870 -0.109 0.000 1.087 29 L CA 0.496 55.220 54.840 -0.192 0.000 0.767 29 L CB 0.089 41.950 42.059 -0.330 0.000 0.917 29 L HN 0.157 nan 8.230 nan 0.000 0.441 30 M N 1.010 120.559 119.600 -0.085 0.000 2.248 30 M HA 0.092 4.572 4.480 0.000 0.000 0.343 30 M C -0.772 175.504 176.300 -0.040 0.000 1.243 30 M CA 0.519 55.788 55.300 -0.052 0.000 1.025 30 M CB 0.637 33.213 32.600 -0.040 0.000 1.759 30 M HN 0.082 nan 8.290 nan 0.000 0.452 31 V N 4.735 124.632 119.914 -0.030 0.000 3.040 31 V HA 0.349 4.469 4.120 0.000 0.000 0.312 31 V C -0.583 175.502 176.094 -0.016 0.000 1.115 31 V CA -0.146 62.142 62.300 -0.022 0.000 0.998 31 V CB 2.082 33.893 31.823 -0.019 0.000 1.042 31 V HN 1.037 nan 8.190 nan 0.000 0.433 32 D N 3.374 123.767 120.400 -0.012 0.000 2.955 32 D HA -0.175 4.465 4.640 0.000 0.000 0.226 32 D C 0.980 177.274 176.300 -0.010 0.000 1.178 32 D CA 1.995 55.989 54.000 -0.009 0.000 0.808 32 D CB -1.326 39.470 40.800 -0.008 0.000 1.099 32 D HN 1.758 nan 8.370 nan 0.000 0.421 33 G N 0.162 108.954 108.800 -0.012 0.000 2.323 33 G HA2 -0.380 3.580 3.960 0.000 0.000 0.292 33 G HA3 -0.380 3.580 3.960 0.000 0.000 0.292 33 G C 0.297 175.189 174.900 -0.013 0.000 1.040 33 G CA 0.640 45.733 45.100 -0.013 0.000 0.942 33 G HN 0.482 nan 8.290 nan 0.000 0.506 34 K N -0.208 120.183 120.400 -0.015 0.000 3.045 34 K HA 0.240 4.560 4.320 0.000 0.000 0.214 34 K C 1.527 178.116 176.600 -0.018 0.000 1.213 34 K CA -0.215 56.063 56.287 -0.015 0.000 1.111 34 K CB 0.694 33.187 32.500 -0.012 0.000 1.454 34 K HN 0.340 nan 8.250 nan 0.000 0.498 35 K N 0.741 121.128 120.400 -0.020 0.000 2.218 35 K HA -0.177 4.143 4.320 0.000 0.000 0.205 35 K C 1.965 178.548 176.600 -0.028 0.000 1.046 35 K CA 1.435 57.707 56.287 -0.025 0.000 0.933 35 K CB 0.065 32.549 32.500 -0.026 0.000 0.728 35 K HN 0.149 nan 8.250 nan 0.000 0.454 36 S N -0.576 115.109 115.700 -0.025 0.000 2.419 36 S HA -0.120 4.350 4.470 0.000 0.000 0.235 36 S C 1.569 176.156 174.600 -0.023 0.000 1.019 36 S CA 1.903 60.087 58.200 -0.027 0.000 0.982 36 S CB -0.187 63.001 63.200 -0.020 0.000 0.789 36 S HN 0.473 nan 8.310 nan 0.000 0.490 37 T N 0.954 115.499 114.554 -0.016 0.000 3.044 37 T HA 0.342 4.692 4.350 0.000 0.000 0.255 37 T C 1.999 176.695 174.700 -0.005 0.000 1.073 37 T CA 0.660 62.755 62.100 -0.008 0.000 1.125 37 T CB -0.240 68.624 68.868 -0.005 0.000 0.908 37 T HN 0.442 nan 8.240 nan 0.000 0.480 38 A N 1.699 124.511 122.820 -0.013 0.000 1.883 38 A HA -0.137 4.183 4.320 0.000 0.000 0.217 38 A C 2.116 179.704 177.584 0.007 0.000 1.186 38 A CA 1.806 53.836 52.037 -0.011 0.000 0.624 38 A CB -0.540 18.446 19.000 -0.023 0.000 0.822 38 A HN 0.394 nan 8.150 nan 0.000 0.444 39 E N 0.482 120.670 120.200 -0.020 0.000 2.333 39 E HA -0.075 4.275 4.350 0.000 0.000 0.198 39 E C 1.915 178.521 176.600 0.011 0.000 1.007 39 E CA 1.220 57.589 56.400 -0.050 0.000 0.845 39 E CB -0.225 29.388 29.700 -0.145 0.000 0.766 39 E HN 0.613 nan 8.360 nan 0.000 0.507 40 S N -0.750 114.964 115.700 0.023 0.000 2.527 40 S HA 0.027 4.497 4.470 0.000 0.000 0.222 40 S C 1.472 176.118 174.600 0.076 0.000 0.985 40 S CA 0.323 58.553 58.200 0.050 0.000 0.921 40 S CB 0.221 63.437 63.200 0.027 0.000 0.772 40 S HN 0.168 nan 8.310 nan 0.000 0.529 41 I N 0.301 120.918 120.570 0.078 0.000 3.565 41 I HA 0.153 4.323 4.170 0.000 0.000 0.287 41 I C 1.789 177.991 176.117 0.142 0.000 1.193 41 I CA 0.404 61.758 61.300 0.089 0.000 1.402 41 I CB -0.039 37.993 38.000 0.053 0.000 1.284 41 I HN 0.011 nan 8.210 nan 0.000 0.454 42 V N -0.375 119.640 119.914 0.168 0.000 2.970 42 V HA -0.226 3.894 4.120 0.000 0.000 0.260 42 V C 1.962 178.197 176.094 0.234 0.000 1.100 42 V CA 1.694 64.147 62.300 0.256 0.000 1.122 42 V CB -0.819 31.169 31.823 0.275 0.000 0.721 42 V HN 0.407 nan 8.190 nan 0.000 0.483 43 Y N -0.257 120.058 120.300 0.025 0.000 2.266 43 Y HA -0.085 4.465 4.550 0.000 0.000 0.294 43 Y C 2.851 178.756 175.900 0.007 0.000 1.127 43 Y CA 1.129 59.229 58.100 -0.001 0.000 1.140 43 Y CB 0.152 38.621 38.460 0.016 0.000 1.071 43 Y HN 0.193 nan 8.280 nan 0.000 0.525 44 S N 0.357 116.159 115.700 0.170 0.000 2.440 44 S HA -0.235 4.235 4.470 0.000 0.000 0.238 44 S C 2.008 176.637 174.600 0.047 0.000 1.010 44 S CA 1.049 59.302 58.200 0.088 0.000 0.972 44 S CB -0.474 62.779 63.200 0.088 0.000 0.774 44 S HN 0.494 nan 8.310 nan 0.000 0.501 45 A N 1.940 124.796 122.820 0.061 0.000 1.858 45 A HA 0.036 4.356 4.320 0.000 0.000 0.216 45 A C 2.101 179.686 177.584 0.001 0.000 1.190 45 A CA 1.435 53.506 52.037 0.057 0.000 0.617 45 A CB -0.736 18.335 19.000 0.119 0.000 0.827 45 A HN 0.538 nan 8.150 nan 0.000 0.443 46 L N 0.155 121.338 121.223 -0.067 0.000 2.201 46 L HA -0.090 4.250 4.340 0.000 0.000 0.212 46 L C 2.051 178.865 176.870 -0.095 0.000 1.105 46 L CA 1.312 56.078 54.840 -0.124 0.000 0.775 46 L CB -1.515 40.377 42.059 -0.278 0.000 0.913 46 L HN 0.433 nan 8.230 nan 0.000 0.440 47 E N -0.630 119.526 120.200 -0.074 0.000 2.418 47 E HA -0.072 4.278 4.350 0.000 0.000 0.197 47 E C 1.795 178.388 176.600 -0.013 0.000 1.026 47 E CA 0.756 57.133 56.400 -0.038 0.000 0.862 47 E CB -0.031 29.660 29.700 -0.015 0.000 0.799 47 E HN 0.465 nan 8.360 nan 0.000 0.518 48 T N 0.420 114.969 114.554 -0.008 0.000 3.034 48 T HA 0.175 4.525 4.350 0.000 0.000 0.248 48 T C 1.918 176.618 174.700 -0.000 0.000 1.040 48 T CA -0.157 61.945 62.100 0.004 0.000 1.107 48 T CB 0.187 69.064 68.868 0.016 0.000 0.932 48 T HN 0.054 nan 8.240 nan 0.000 0.474 49 L N 1.210 122.428 121.223 -0.008 0.000 2.465 49 L HA 0.116 4.456 4.340 0.000 0.000 0.224 49 L C 2.816 179.678 176.870 -0.014 0.000 1.145 49 L CA 0.229 55.063 54.840 -0.010 0.000 0.834 49 L CB -0.688 41.362 42.059 -0.014 0.000 0.944 49 L HN 0.249 nan 8.230 nan 0.000 0.451 50 A N 0.355 123.165 122.820 -0.016 0.000 1.849 50 A HA -0.354 3.966 4.320 0.000 0.000 0.216 50 A C 2.208 179.790 177.584 -0.005 0.000 1.225 50 A CA 2.249 54.280 52.037 -0.011 0.000 0.653 50 A CB -0.841 18.154 19.000 -0.007 0.000 0.844 50 A HN 0.452 nan 8.150 nan 0.000 0.453 51 Q N -1.008 118.791 119.800 -0.002 0.000 2.181 51 Q HA -0.258 4.082 4.340 0.000 0.000 0.205 51 Q C 2.302 178.301 176.000 -0.001 0.000 0.980 51 Q CA 1.888 57.691 55.803 0.000 0.000 0.862 51 Q CB -0.091 28.648 28.738 0.002 0.000 0.905 51 Q HN 0.614 nan 8.270 nan 0.000 0.429 52 R N -0.407 120.092 120.500 -0.002 0.000 2.082 52 R HA -0.155 4.185 4.340 0.000 0.000 0.234 52 R C 2.480 178.776 176.300 -0.006 0.000 1.136 52 R CA 2.136 58.235 56.100 -0.003 0.000 0.935 52 R CB -0.334 29.965 30.300 -0.002 0.000 0.842 52 R HN 0.221 nan 8.270 nan 0.000 0.430 53 S N -2.706 112.989 115.700 -0.008 0.000 2.431 53 S HA 0.282 4.752 4.470 0.000 0.000 0.210 53 S C 1.208 175.804 174.600 -0.007 0.000 1.013 53 S CA 1.056 59.249 58.200 -0.010 0.000 0.920 53 S CB 0.419 63.610 63.200 -0.016 0.000 0.882 53 S HN 0.611 nan 8.310 nan 0.000 0.567 54 G N 1.846 110.642 108.800 -0.006 0.000 2.698 54 G HA2 -0.118 3.842 3.960 0.000 0.000 0.200 54 G HA3 -0.118 3.842 3.960 0.000 0.000 0.200 54 G C -0.770 174.131 174.900 0.002 0.000 2.083 54 G CA -0.187 44.913 45.100 -0.001 0.000 1.629 54 G HN 0.663 nan 8.290 nan 0.000 0.565 55 K N 1.584 121.986 120.400 0.002 0.000 2.542 55 K HA 0.341 4.661 4.320 0.000 0.000 0.276 55 K C 0.535 177.143 176.600 0.013 0.000 0.963 55 K CA 0.599 56.892 56.287 0.009 0.000 0.975 55 K CB 0.095 32.599 32.500 0.006 0.000 0.901 55 K HN 0.326 nan 8.250 nan 0.000 0.506 56 S N 2.567 118.287 115.700 0.034 0.000 3.332 56 S HA -0.092 4.378 4.470 0.000 0.000 0.395 56 S C 1.141 175.743 174.600 0.003 0.000 1.180 56 S CA -0.056 58.182 58.200 0.062 0.000 0.985 56 S CB 0.012 63.279 63.200 0.112 0.000 0.694 56 S HN 0.479 nan 8.310 nan 0.000 0.502 57 E N 2.355 122.526 120.200 -0.048 0.000 2.267 57 E HA -0.168 4.182 4.350 0.000 0.000 0.197 57 E C 1.830 178.296 176.600 -0.224 0.000 0.998 57 E CA 0.464 56.775 56.400 -0.148 0.000 0.830 57 E CB -0.253 29.309 29.700 -0.228 0.000 0.751 57 E HN 0.653 nan 8.360 nan 0.000 0.491 58 L N 1.633 122.695 121.223 -0.267 0.000 1.955 58 L HA -0.238 4.102 4.340 0.000 0.000 0.213 58 L C 1.875 178.707 176.870 -0.062 0.000 1.072 58 L CA 2.085 56.777 54.840 -0.246 0.000 0.755 58 L CB -0.480 41.596 42.059 0.029 0.000 0.888 58 L HN -0.087 nan 8.230 nan 0.000 0.432 59 E N 0.022 120.217 120.200 -0.007 0.000 2.047 59 E HA -0.134 4.216 4.350 0.000 0.000 0.191 59 E C 2.221 178.820 176.600 -0.002 0.000 0.987 59 E CA 1.360 57.766 56.400 0.009 0.000 0.799 59 E CB -0.690 29.018 29.700 0.012 0.000 0.752 59 E HN 0.618 nan 8.360 nan 0.000 0.449 60 A N 0.966 123.777 122.820 -0.016 0.000 1.909 60 A HA -0.309 4.011 4.320 0.000 0.000 0.221 60 A C 2.081 179.648 177.584 -0.029 0.000 1.223 60 A CA 1.992 54.014 52.037 -0.026 0.000 0.658 60 A CB -1.101 17.879 19.000 -0.032 0.000 0.831 60 A HN 0.347 nan 8.150 nan 0.000 0.462 61 F N 0.271 120.118 119.950 -0.172 0.000 1.988 61 F HA -0.192 4.335 4.527 0.000 0.000 0.296 61 F C 2.346 178.048 175.800 -0.164 0.000 1.178 61 F CA 2.476 60.348 58.000 -0.214 0.000 1.174 61 F CB -0.787 38.027 39.000 -0.310 0.000 0.963 61 F HN 0.435 nan 8.300 nan 0.000 0.489 62 E N -0.054 120.160 120.200 0.024 0.000 2.147 62 E HA -0.242 4.108 4.350 0.000 0.000 0.199 62 E C 2.110 178.630 176.600 -0.133 0.000 1.005 62 E CA 1.854 58.214 56.400 -0.068 0.000 0.810 62 E CB -0.346 29.393 29.700 0.064 0.000 0.736 62 E HN 0.350 nan 8.360 nan 0.000 0.460 63 V N 1.199 121.057 119.914 -0.093 0.000 2.217 63 V HA -0.372 3.748 4.120 0.000 0.000 0.248 63 V C 2.456 178.481 176.094 -0.115 0.000 1.050 63 V CA 2.386 64.638 62.300 -0.081 0.000 1.007 63 V CB -1.044 30.744 31.823 -0.059 0.000 0.639 63 V HN 0.557 nan 8.190 nan 0.000 0.452 64 A N -0.980 121.752 122.820 -0.147 0.000 2.019 64 A HA -0.169 4.151 4.320 0.000 0.000 0.219 64 A C 2.115 179.584 177.584 -0.191 0.000 1.164 64 A CA 1.865 53.814 52.037 -0.146 0.000 0.644 64 A CB -0.613 18.302 19.000 -0.142 0.000 0.805 64 A HN 0.492 nan 8.150 nan 0.000 0.449 65 L N 0.222 121.259 121.223 -0.311 0.000 2.127 65 L HA -0.198 4.142 4.340 0.000 0.000 0.211 65 L C 2.167 178.934 176.870 -0.172 0.000 1.089 65 L CA 2.155 56.787 54.840 -0.347 0.000 0.757 65 L CB -0.402 41.325 42.059 -0.552 0.000 0.899 65 L HN 0.531 nan 8.230 nan 0.000 0.434 66 E N -0.590 119.534 120.200 -0.126 0.000 2.204 66 E HA -0.154 4.196 4.350 0.000 0.000 0.195 66 E C 0.638 177.208 176.600 -0.049 0.000 0.990 66 E CA 1.017 57.376 56.400 -0.069 0.000 0.821 66 E CB -0.213 29.455 29.700 -0.053 0.000 0.750 66 E HN 0.579 nan 8.360 nan 0.000 0.477 67 N N 0.492 119.157 118.700 -0.059 0.000 2.378 67 N HA 0.035 4.775 4.740 0.000 0.000 0.243 67 N C 0.308 175.808 175.510 -0.017 0.000 1.137 67 N CA 0.247 53.273 53.050 -0.040 0.000 0.862 67 N CB 1.472 39.932 38.487 -0.046 0.000 1.116 67 N HN 0.033 nan 8.380 nan 0.000 0.499 68 V N -0.829 119.083 119.914 -0.003 0.000 3.294 68 V HA 0.137 4.257 4.120 0.000 0.000 0.255 68 V C 0.547 176.706 176.094 0.110 0.000 1.528 68 V CA -0.037 62.298 62.300 0.059 0.000 1.086 68 V CB 0.453 32.288 31.823 0.019 0.000 0.906 68 V HN 0.076 nan 8.190 nan 0.000 0.433 69 R N 3.123 123.644 120.500 0.036 0.000 2.267 69 R HA 0.356 4.696 4.340 0.000 0.000 0.319 69 R C -2.141 174.223 176.300 0.107 0.000 1.067 69 R CA -1.216 54.899 56.100 0.024 0.000 0.936 69 R CB 0.411 30.700 30.300 -0.020 0.000 1.006 69 R HN 0.321 nan 8.270 nan 0.000 0.452 70 P HA 0.039 nan 4.420 nan 0.000 0.312 70 P C 0.150 177.555 177.300 0.175 0.000 1.307 70 P CA 0.029 63.287 63.100 0.264 0.000 0.738 70 P CB 0.694 32.631 31.700 0.396 0.000 1.422 71 T N -3.269 111.390 114.554 0.174 0.000 3.664 71 T HA 0.249 4.599 4.350 0.000 0.000 0.301 71 T C -1.130 173.600 174.700 0.049 0.000 0.877 71 T CA 0.019 62.180 62.100 0.102 0.000 0.864 71 T CB -0.685 68.251 68.868 0.113 0.000 1.209 71 T HN 0.319 nan 8.240 nan 0.000 0.764 72 V N 1.208 121.138 119.914 0.025 0.000 2.739 72 V HA 0.739 4.859 4.120 0.000 0.000 0.293 72 V C -0.979 175.106 176.094 -0.015 0.000 1.199 72 V CA -1.030 61.252 62.300 -0.031 0.000 0.931 72 V CB 1.114 32.860 31.823 -0.128 0.000 1.052 72 V HN 0.513 nan 8.190 nan 0.000 0.441 73 E N 3.845 124.062 120.200 0.028 0.000 2.404 73 E HA 0.921 5.271 4.350 0.000 0.000 0.264 73 E C -1.019 175.610 176.600 0.047 0.000 0.946 73 E CA -1.152 55.278 56.400 0.051 0.000 0.806 73 E CB 2.816 32.579 29.700 0.104 0.000 1.334 73 E HN 1.230 nan 8.360 nan 0.000 0.429 74 V N -1.767 118.184 119.914 0.061 0.000 2.823 74 V HA 0.736 4.856 4.120 0.000 0.000 0.312 74 V C -0.886 175.257 176.094 0.080 0.000 1.072 74 V CA -0.977 61.372 62.300 0.081 0.000 0.937 74 V CB 1.501 33.384 31.823 0.099 0.000 1.013 74 V HN 0.783 nan 8.190 nan 0.000 0.430 75 K N 2.572 123.022 120.400 0.083 0.000 2.463 75 K HA 0.584 4.904 4.320 0.000 0.000 0.255 75 K C 0.016 176.652 176.600 0.061 0.000 0.942 75 K CA -0.031 56.296 56.287 0.066 0.000 0.814 75 K CB 1.826 34.358 32.500 0.054 0.000 1.122 75 K HN 1.222 nan 8.250 nan 0.000 0.425 76 S N 3.557 119.287 115.700 0.050 0.000 2.544 76 S HA 0.115 4.585 4.470 0.000 0.000 0.290 76 S C -0.093 174.515 174.600 0.012 0.000 1.276 76 S CA -0.323 57.898 58.200 0.036 0.000 1.075 76 S CB 0.549 63.766 63.200 0.028 0.000 0.849 76 S HN 0.640 nan 8.310 nan 0.000 0.494 77 R N 1.893 122.389 120.500 -0.008 0.000 2.500 77 R HA 0.340 4.680 4.340 0.000 0.000 0.299 77 R C -0.663 175.570 176.300 -0.111 0.000 1.038 77 R CA -0.570 55.502 56.100 -0.045 0.000 0.903 77 R CB 0.946 31.224 30.300 -0.037 0.000 1.177 77 R HN 0.674 nan 8.270 nan 0.000 0.455 78 R N 3.494 123.930 120.500 -0.107 0.000 2.438 78 R HA 0.348 4.688 4.340 0.000 0.000 0.287 78 R C -1.111 175.067 176.300 -0.204 0.000 1.077 78 R CA -0.067 55.945 56.100 -0.147 0.000 1.034 78 R CB 0.901 31.146 30.300 -0.092 0.000 0.993 78 R HN 0.469 nan 8.270 nan 0.000 0.459 79 V N 0.152 119.887 119.914 -0.298 0.000 2.655 79 V HA 0.477 4.597 4.120 0.000 0.000 0.301 79 V C 0.526 176.463 176.094 -0.263 0.000 1.082 79 V CA -0.331 61.784 62.300 -0.308 0.000 0.899 79 V CB 1.391 32.934 31.823 -0.468 0.000 1.014 79 V HN 0.850 nan 8.190 nan 0.000 0.429 80 G N 2.082 110.786 108.800 -0.161 0.000 2.341 80 G HA2 0.125 4.085 3.960 0.000 0.000 0.292 80 G HA3 0.125 4.085 3.960 0.000 0.000 0.292 80 G C 1.574 176.416 174.900 -0.096 0.000 1.021 80 G CA 1.536 46.569 45.100 -0.111 0.000 0.905 80 G HN 2.885 nan 8.290 nan 0.000 0.508 81 G N -1.823 106.919 108.800 -0.097 0.000 2.399 81 G HA2 0.015 3.975 3.960 0.000 0.000 0.216 81 G HA3 0.015 3.975 3.960 0.000 0.000 0.216 81 G C 0.901 175.755 174.900 -0.076 0.000 1.096 81 G CA 0.949 46.008 45.100 -0.069 0.000 0.650 81 G HN 2.368 nan 8.290 nan 0.000 0.512 82 S N 0.755 116.391 115.700 -0.107 0.000 2.565 82 S HA 0.601 5.071 4.470 0.000 0.000 0.274 82 S C -0.119 174.373 174.600 -0.180 0.000 1.309 82 S CA 0.643 58.791 58.200 -0.088 0.000 1.043 82 S CB 1.800 64.994 63.200 -0.010 0.000 0.939 82 S HN 0.765 nan 8.310 nan 0.000 0.504 83 T N 3.710 118.222 114.554 -0.069 0.000 3.042 83 T HA 0.285 4.635 4.350 0.000 0.000 0.356 83 T C -0.215 174.505 174.700 0.032 0.000 1.233 83 T CA -0.337 61.719 62.100 -0.074 0.000 1.038 83 T CB -0.514 68.335 68.868 -0.031 0.000 1.089 83 T HN 0.591 nan 8.240 nan 0.000 0.531 84 Y N 1.518 121.697 120.300 -0.203 0.000 2.546 84 Y HA 0.007 4.557 4.550 0.000 0.000 0.351 84 Y C 1.503 177.269 175.900 -0.223 0.000 1.266 84 Y CA -0.908 56.963 58.100 -0.382 0.000 1.487 84 Y CB 0.636 38.716 38.460 -0.634 0.000 1.365 84 Y HN 0.345 nan 8.280 nan 0.000 0.642 85 Q N 1.218 121.020 119.800 0.004 0.000 2.302 85 Q HA 0.169 4.509 4.340 0.000 0.000 0.332 85 Q C -0.560 175.653 176.000 0.355 0.000 0.913 85 Q CA -0.325 55.606 55.803 0.213 0.000 1.098 85 Q CB 0.123 29.039 28.738 0.296 0.000 1.236 85 Q HN 0.410 nan 8.270 nan 0.000 0.436 86 V N 4.613 124.673 119.914 0.244 0.000 2.742 86 V HA -0.103 4.017 4.120 0.000 0.000 0.302 86 V C -1.554 174.679 176.094 0.232 0.000 1.133 86 V CA 0.209 62.700 62.300 0.318 0.000 1.284 86 V CB -0.344 31.575 31.823 0.160 0.000 0.850 86 V HN 0.287 nan 8.190 nan 0.000 0.494 87 P HA 0.403 nan 4.420 nan 0.000 0.274 87 P C -0.782 176.560 177.300 0.070 0.000 1.256 87 P CA -0.169 62.987 63.100 0.093 0.000 0.795 87 P CB 1.732 33.450 31.700 0.030 0.000 1.038 88 V N 0.166 120.105 119.914 0.042 0.000 2.809 88 V HA 0.157 4.278 4.120 0.000 0.000 0.290 88 V C -1.549 174.561 176.094 0.027 0.000 1.305 88 V CA -0.757 61.566 62.300 0.038 0.000 0.939 88 V CB 1.648 33.499 31.823 0.047 0.000 1.081 88 V HN 0.565 nan 8.190 nan 0.000 0.439 89 E N 5.981 126.193 120.200 0.019 0.000 2.265 89 E HA 0.397 4.747 4.350 0.000 0.000 0.272 89 E C 0.108 176.725 176.600 0.027 0.000 1.067 89 E CA -0.286 56.124 56.400 0.018 0.000 0.900 89 E CB 0.824 30.532 29.700 0.014 0.000 1.017 89 E HN 1.043 nan 8.360 nan 0.000 0.431 90 V N 1.447 121.383 119.914 0.036 0.000 2.555 90 V HA 0.318 4.438 4.120 0.000 0.000 0.286 90 V C 0.445 176.556 176.094 0.027 0.000 1.044 90 V CA -1.009 61.313 62.300 0.036 0.000 1.026 90 V CB 0.155 32.006 31.823 0.047 0.000 0.981 90 V HN 0.469 nan 8.190 nan 0.000 0.480 91 R N 6.033 126.545 120.500 0.021 0.000 2.822 91 R HA 0.271 4.611 4.340 0.000 0.000 0.277 91 R C -1.191 175.116 176.300 0.011 0.000 1.102 91 R CA -0.878 55.231 56.100 0.016 0.000 1.207 91 R CB -0.425 29.883 30.300 0.014 0.000 1.139 91 R HN 0.561 nan 8.270 nan 0.000 0.557 92 P HA -0.190 nan 4.420 nan 0.000 0.216 92 P C 1.202 178.501 177.300 -0.001 0.000 1.153 92 P CA 1.612 64.716 63.100 0.005 0.000 0.848 92 P CB -0.191 31.514 31.700 0.009 0.000 0.787 93 V N 1.326 121.240 119.914 0.002 0.000 2.233 93 V HA -0.318 3.803 4.120 0.000 0.000 0.252 93 V C 2.862 178.949 176.094 -0.012 0.000 1.063 93 V CA 3.102 65.401 62.300 -0.001 0.000 1.032 93 V CB -2.216 29.609 31.823 0.003 0.000 0.645 93 V HN 0.158 nan 8.190 nan 0.000 0.446 94 R N 0.250 120.741 120.500 -0.015 0.000 2.210 94 R HA 0.075 4.415 4.340 0.000 0.000 0.203 94 R C 2.453 178.712 176.300 -0.068 0.000 1.010 94 R CA 0.709 56.788 56.100 -0.034 0.000 1.008 94 R CB -0.521 29.769 30.300 -0.017 0.000 0.923 94 R HN 0.517 nan 8.270 nan 0.000 0.469 95 R N 1.779 122.251 120.500 -0.047 0.000 2.148 95 R HA -0.239 4.101 4.340 0.000 0.000 0.230 95 R C 1.877 178.110 176.300 -0.112 0.000 1.120 95 R CA 2.698 58.760 56.100 -0.063 0.000 0.902 95 R CB -0.631 29.658 30.300 -0.018 0.000 0.839 95 R HN 0.598 nan 8.270 nan 0.000 0.431 96 N N 0.092 118.754 118.700 -0.064 0.000 2.132 96 N HA -0.228 4.512 4.740 0.000 0.000 0.191 96 N C 1.609 177.070 175.510 -0.082 0.000 1.015 96 N CA 1.876 54.896 53.050 -0.050 0.000 0.864 96 N CB -0.425 38.063 38.487 0.001 0.000 1.006 96 N HN 0.337 nan 8.380 nan 0.000 0.430 97 A N 1.165 123.925 122.820 -0.101 0.000 1.845 97 A HA -0.022 4.298 4.320 0.000 0.000 0.215 97 A C 2.335 179.745 177.584 -0.291 0.000 1.195 97 A CA 1.357 53.319 52.037 -0.124 0.000 0.616 97 A CB -1.051 17.894 19.000 -0.092 0.000 0.832 97 A HN 0.330 nan 8.150 nan 0.000 0.443 98 L N -0.606 120.349 121.223 -0.447 0.000 2.034 98 L HA -0.338 4.002 4.340 0.000 0.000 0.217 98 L C 3.115 179.140 176.870 -1.408 0.000 1.077 98 L CA 1.500 55.727 54.840 -1.021 0.000 0.769 98 L CB -0.791 40.635 42.059 -1.054 0.000 0.890 98 L HN 0.492 nan 8.230 nan 0.000 0.435 99 A N -0.111 122.252 122.820 -0.762 0.000 1.841 99 A HA -0.279 4.041 4.320 0.000 0.000 0.216 99 A C 2.308 179.785 177.584 -0.178 0.000 1.199 99 A CA 2.201 54.014 52.037 -0.374 0.000 0.621 99 A CB -0.646 18.260 19.000 -0.157 0.000 0.835 99 A HN 0.356 nan 8.150 nan 0.000 0.445 100 M N -1.058 118.505 119.600 -0.061 0.000 2.108 100 M HA -0.267 4.213 4.480 0.000 0.000 0.257 100 M C 2.399 178.707 176.300 0.012 0.000 1.071 100 M CA 2.078 57.458 55.300 0.133 0.000 1.093 100 M CB -0.601 32.132 32.600 0.222 0.000 1.345 100 M HN 0.421 nan 8.290 nan 0.000 0.403 101 R N -0.355 120.067 120.500 -0.131 0.000 2.088 101 R HA -0.182 4.159 4.340 0.000 0.000 0.232 101 R C 2.022 178.386 176.300 0.107 0.000 1.136 101 R CA 1.928 57.989 56.100 -0.065 0.000 0.926 101 R CB -0.577 29.644 30.300 -0.131 0.000 0.837 101 R HN 0.452 nan 8.270 nan 0.000 0.429 102 W N 0.916 122.238 121.300 0.037 0.000 2.364 102 W HA -0.075 4.585 4.660 0.000 0.000 0.281 102 W C 1.971 178.512 176.519 0.036 0.000 1.219 102 W CA 0.288 57.651 57.345 0.030 0.000 1.220 102 W CB -0.924 28.554 29.460 0.029 0.000 1.127 102 W HN 0.145 nan 8.180 nan 0.000 0.556 103 I N -0.135 120.578 120.570 0.238 0.000 2.133 103 I HA -0.274 3.896 4.170 0.000 0.000 0.238 103 I C 2.289 178.493 176.117 0.146 0.000 1.074 103 I CA 1.284 62.700 61.300 0.193 0.000 1.342 103 I CB -0.978 37.163 38.000 0.236 0.000 1.053 103 I HN -0.310 nan 8.210 nan 0.000 0.404 104 V N 0.717 120.675 119.914 0.073 0.000 2.490 104 V HA -0.298 3.822 4.120 0.000 0.000 0.250 104 V C 2.362 178.464 176.094 0.013 0.000 1.061 104 V CA 1.995 64.274 62.300 -0.035 0.000 1.064 104 V CB -0.812 30.893 31.823 -0.197 0.000 0.670 104 V HN 0.485 nan 8.190 nan 0.000 0.461 105 E N 0.754 120.989 120.200 0.058 0.000 2.005 105 E HA -0.265 4.085 4.350 0.000 0.000 0.198 105 E C 2.304 178.937 176.600 0.055 0.000 1.010 105 E CA 1.650 58.089 56.400 0.064 0.000 0.825 105 E CB -0.399 29.366 29.700 0.108 0.000 0.769 105 E HN 0.489 nan 8.360 nan 0.000 0.456 106 A N 1.189 124.052 122.820 0.072 0.000 1.927 106 A HA -0.254 4.066 4.320 0.000 0.000 0.220 106 A C 2.461 180.073 177.584 0.046 0.000 1.185 106 A CA 2.496 54.566 52.037 0.055 0.000 0.639 106 A CB -1.203 17.835 19.000 0.062 0.000 0.820 106 A HN 0.496 nan 8.150 nan 0.000 0.451 107 A N -0.818 122.035 122.820 0.056 0.000 1.986 107 A HA -0.218 4.102 4.320 0.000 0.000 0.220 107 A C 2.199 179.803 177.584 0.033 0.000 1.171 107 A CA 1.917 53.984 52.037 0.051 0.000 0.640 107 A CB -0.398 18.641 19.000 0.066 0.000 0.811 107 A HN 0.535 nan 8.150 nan 0.000 0.451 108 R N -0.700 119.815 120.500 0.024 0.000 2.317 108 R HA 0.113 4.453 4.340 0.000 0.000 0.208 108 R C 0.763 177.073 176.300 0.016 0.000 0.914 108 R CA 0.395 56.504 56.100 0.015 0.000 1.060 108 R CB 0.022 30.325 30.300 0.006 0.000 1.015 108 R HN 0.454 nan 8.270 nan 0.000 0.498 109 K N -0.748 119.664 120.400 0.021 0.000 2.374 109 K HA 0.168 4.488 4.320 0.000 0.000 0.202 109 K C 1.149 177.759 176.600 0.016 0.000 1.040 109 K CA -0.428 55.869 56.287 0.017 0.000 1.085 109 K CB 0.635 33.146 32.500 0.018 0.000 0.873 109 K HN -0.039 nan 8.250 nan 0.000 0.539 110 R N 0.873 121.385 120.500 0.020 0.000 2.103 110 R HA -0.107 4.233 4.340 0.000 0.000 0.242 110 R C 1.178 177.487 176.300 0.014 0.000 1.142 110 R CA 1.477 57.589 56.100 0.019 0.000 0.960 110 R CB -0.857 29.457 30.300 0.023 0.000 0.858 110 R HN 0.466 nan 8.270 nan 0.000 0.439 111 G N 1.539 110.347 108.800 0.013 0.000 2.298 111 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 111 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 111 G C -0.454 174.452 174.900 0.011 0.000 1.075 111 G CA 0.915 46.022 45.100 0.011 0.000 0.960 111 G HN 0.405 nan 8.290 nan 0.000 0.502 112 D N -0.923 119.484 120.400 0.012 0.000 2.931 112 D HA 0.471 5.111 4.640 0.000 0.000 0.241 112 D C 1.930 178.237 176.300 0.012 0.000 1.494 112 D CA 0.658 54.665 54.000 0.012 0.000 1.260 112 D CB 0.335 41.144 40.800 0.014 0.000 0.953 112 D HN 0.311 nan 8.370 nan 0.000 0.240 113 K N -0.476 119.932 120.400 0.013 0.000 3.124 113 K HA 0.325 4.645 4.320 0.000 0.000 0.255 113 K C -0.354 176.255 176.600 0.015 0.000 1.513 113 K CA -0.196 56.098 56.287 0.013 0.000 1.066 113 K CB 0.437 32.944 32.500 0.013 0.000 2.122 113 K HN 0.173 nan 8.250 nan 0.000 0.398 114 S N 0.922 116.633 115.700 0.017 0.000 2.616 114 S HA 0.237 4.707 4.470 0.000 0.000 0.277 114 S C 0.832 175.447 174.600 0.024 0.000 1.234 114 S CA -0.623 57.589 58.200 0.019 0.000 1.028 114 S CB 1.297 64.510 63.200 0.021 0.000 0.988 114 S HN 0.125 nan 8.310 nan 0.000 0.522 115 M N 1.426 121.041 119.600 0.025 0.000 2.254 115 M HA 0.056 4.536 4.480 0.000 0.000 0.265 115 M C 2.429 178.756 176.300 0.044 0.000 1.066 115 M CA 1.265 56.583 55.300 0.030 0.000 1.123 115 M CB -2.131 30.483 32.600 0.023 0.000 1.388 115 M HN 0.985 nan 8.290 nan 0.000 0.425 116 A N 0.499 123.345 122.820 0.044 0.000 1.927 116 A HA -0.206 4.114 4.320 0.000 0.000 0.220 116 A C 2.193 179.810 177.584 0.055 0.000 1.185 116 A CA 1.683 53.753 52.037 0.054 0.000 0.639 116 A CB -0.936 18.091 19.000 0.046 0.000 0.820 116 A HN 0.478 nan 8.150 nan 0.000 0.451 117 L N -1.012 120.237 121.223 0.043 0.000 2.162 117 L HA 0.042 4.382 4.340 0.000 0.000 0.205 117 L C 2.293 179.189 176.870 0.044 0.000 1.086 117 L CA 1.537 56.400 54.840 0.039 0.000 0.778 117 L CB -0.804 41.273 42.059 0.029 0.000 0.928 117 L HN 0.390 nan 8.230 nan 0.000 0.446 118 R N -0.398 120.127 120.500 0.042 0.000 2.293 118 R HA -0.138 4.202 4.340 0.000 0.000 0.219 118 R C 1.911 178.247 176.300 0.061 0.000 1.091 118 R CA 0.750 56.876 56.100 0.043 0.000 1.004 118 R CB 0.007 30.328 30.300 0.034 0.000 0.865 118 R HN 0.351 nan 8.270 nan 0.000 0.469 119 L N -0.566 120.705 121.223 0.079 0.000 2.269 119 L HA 0.177 4.517 4.340 0.000 0.000 0.200 119 L C 2.008 178.958 176.870 0.133 0.000 1.069 119 L CA 1.381 56.297 54.840 0.127 0.000 0.804 119 L CB -0.923 41.231 42.059 0.158 0.000 0.987 119 L HN 0.121 nan 8.230 nan 0.000 0.468 120 A N 0.745 123.624 122.820 0.099 0.000 1.883 120 A HA -0.284 4.036 4.320 0.000 0.000 0.217 120 A C 1.890 179.505 177.584 0.052 0.000 1.186 120 A CA 2.147 54.228 52.037 0.073 0.000 0.624 120 A CB -1.017 18.012 19.000 0.049 0.000 0.822 120 A HN 0.667 nan 8.150 nan 0.000 0.444 121 N N -0.635 118.093 118.700 0.046 0.000 2.036 121 N HA -0.255 4.485 4.740 0.000 0.000 0.199 121 N C 1.731 177.260 175.510 0.031 0.000 1.036 121 N CA 1.802 54.872 53.050 0.033 0.000 0.870 121 N CB -0.246 38.260 38.487 0.032 0.000 1.055 121 N HN 0.479 nan 8.380 nan 0.000 0.436 122 E N 0.533 120.762 120.200 0.049 0.000 2.150 122 E HA -0.021 4.329 4.350 0.000 0.000 0.193 122 E C 1.758 178.375 176.600 0.028 0.000 0.985 122 E CA 0.230 56.658 56.400 0.047 0.000 0.814 122 E CB -0.141 29.605 29.700 0.076 0.000 0.752 122 E HN 0.223 nan 8.360 nan 0.000 0.466 123 L N 0.049 121.296 121.223 0.040 0.000 2.191 123 L HA -0.092 4.248 4.340 0.000 0.000 0.212 123 L C 1.504 178.338 176.870 -0.060 0.000 1.103 123 L CA 1.715 56.544 54.840 -0.018 0.000 0.769 123 L CB -0.540 41.544 42.059 0.041 0.000 0.908 123 L HN 0.102 nan 8.230 nan 0.000 0.438 124 S N -1.480 114.205 115.700 -0.025 0.000 2.497 124 S HA -0.028 4.442 4.470 0.000 0.000 0.221 124 S C 1.316 175.899 174.600 -0.027 0.000 1.037 124 S CA 0.059 58.240 58.200 -0.031 0.000 0.920 124 S CB 0.288 63.479 63.200 -0.016 0.000 0.800 124 S HN 0.327 nan 8.310 nan 0.000 0.505 125 D N 2.459 122.851 120.400 -0.014 0.000 2.271 125 D HA -0.032 4.608 4.640 0.000 0.000 0.207 125 D C 1.896 178.184 176.300 -0.019 0.000 0.983 125 D CA 1.029 55.023 54.000 -0.010 0.000 0.878 125 D CB -0.091 40.711 40.800 0.003 0.000 0.920 125 D HN 0.401 nan 8.370 nan 0.000 0.479 126 A N 0.780 123.580 122.820 -0.032 0.000 1.835 126 A HA -0.028 4.292 4.320 0.000 0.000 0.215 126 A C 2.304 179.862 177.584 -0.043 0.000 1.199 126 A CA 2.066 54.078 52.037 -0.041 0.000 0.615 126 A CB -1.220 17.736 19.000 -0.074 0.000 0.838 126 A HN 0.235 nan 8.150 nan 0.000 0.444 127 A N -0.397 122.391 122.820 -0.053 0.000 1.859 127 A HA -0.281 4.039 4.320 0.000 0.000 0.217 127 A C 2.059 179.624 177.584 -0.033 0.000 1.198 127 A CA 2.129 54.139 52.037 -0.046 0.000 0.629 127 A CB -0.840 18.132 19.000 -0.047 0.000 0.830 127 A HN 0.684 nan 8.150 nan 0.000 0.446 128 E N -0.654 119.529 120.200 -0.028 0.000 2.401 128 E HA -0.156 4.194 4.350 0.000 0.000 0.199 128 E C -0.634 175.954 176.600 -0.020 0.000 1.023 128 E CA 0.464 56.852 56.400 -0.021 0.000 0.859 128 E CB -0.186 29.504 29.700 -0.016 0.000 0.780 128 E HN 0.535 nan 8.360 nan 0.000 0.523 129 N N 0.684 119.371 118.700 -0.022 0.000 3.351 129 N HA -0.176 4.564 4.740 0.000 0.000 0.282 129 N C -1.468 174.033 175.510 -0.014 0.000 1.898 129 N CA 1.467 54.505 53.050 -0.020 0.000 2.037 129 N CB -0.262 38.212 38.487 -0.023 0.000 0.724 129 N HN 0.365 nan 8.380 nan 0.000 0.535 130 K N 0.632 121.026 120.400 -0.010 0.000 3.324 130 K HA 0.495 4.815 4.320 0.000 0.000 0.384 130 K C -0.482 176.118 176.600 0.000 0.000 1.159 130 K CA -0.073 56.210 56.287 -0.006 0.000 0.926 130 K CB -0.180 32.317 32.500 -0.006 0.000 1.352 130 K HN 1.305 nan 8.250 nan 0.000 0.433 131 G N 0.342 109.144 108.800 0.002 0.000 2.603 131 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 131 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 131 G C 0.348 175.253 174.900 0.009 0.000 1.286 131 G CA -0.052 45.054 45.100 0.009 0.000 0.871 131 G HN 0.600 nan 8.290 nan 0.000 0.568 132 T N 0.684 115.247 114.554 0.015 0.000 2.851 132 T HA 0.229 4.579 4.350 0.000 0.000 0.262 132 T C 2.867 177.581 174.700 0.024 0.000 1.043 132 T CA 2.556 64.661 62.100 0.010 0.000 1.140 132 T CB -0.542 68.334 68.868 0.012 0.000 0.872 132 T HN 1.667 nan 8.240 nan 0.000 0.446 133 A N 1.574 124.429 122.820 0.057 0.000 1.842 133 A HA -0.115 4.205 4.320 0.000 0.000 0.217 133 A C 2.556 180.200 177.584 0.100 0.000 1.206 133 A CA 1.919 54.021 52.037 0.108 0.000 0.630 133 A CB -1.412 17.656 19.000 0.113 0.000 0.839 133 A HN 0.311 nan 8.150 nan 0.000 0.447 134 V N 0.617 120.567 119.914 0.061 0.000 2.453 134 V HA -0.295 3.825 4.120 0.000 0.000 0.252 134 V C 2.432 178.539 176.094 0.022 0.000 1.068 134 V CA 2.957 65.283 62.300 0.043 0.000 1.070 134 V CB -0.692 31.138 31.823 0.012 0.000 0.664 134 V HN 0.717 nan 8.190 nan 0.000 0.461 135 K N 0.230 120.632 120.400 0.003 0.000 1.987 135 K HA -0.338 3.982 4.320 0.000 0.000 0.216 135 K C 2.288 178.857 176.600 -0.051 0.000 1.051 135 K CA 2.517 58.790 56.287 -0.025 0.000 0.942 135 K CB -0.414 32.066 32.500 -0.032 0.000 0.722 135 K HN 0.430 nan 8.250 nan 0.000 0.444 136 K N 1.233 121.578 120.400 -0.091 0.000 2.089 136 K HA -0.224 4.096 4.320 0.000 0.000 0.210 136 K C 2.227 178.735 176.600 -0.153 0.000 1.048 136 K CA 1.618 57.767 56.287 -0.231 0.000 0.926 136 K CB -0.370 31.851 32.500 -0.466 0.000 0.714 136 K HN 0.134 nan 8.250 nan 0.000 0.448 137 R N 0.852 121.368 120.500 0.027 0.000 2.154 137 R HA -0.209 4.131 4.340 0.000 0.000 0.236 137 R C 1.707 178.051 176.300 0.073 0.000 1.121 137 R CA 2.351 58.534 56.100 0.137 0.000 0.915 137 R CB -0.705 29.664 30.300 0.116 0.000 0.856 137 R HN 0.333 nan 8.270 nan 0.000 0.431 138 E N 0.338 120.533 120.200 -0.008 0.000 2.285 138 E HA -0.095 4.255 4.350 0.000 0.000 0.194 138 E C 1.680 178.294 176.600 0.024 0.000 0.997 138 E CA 0.556 56.932 56.400 -0.040 0.000 0.845 138 E CB -0.332 29.317 29.700 -0.085 0.000 0.782 138 E HN 0.345 nan 8.360 nan 0.000 0.491 139 D N 0.191 120.578 120.400 -0.021 0.000 2.149 139 D HA -0.117 4.523 4.640 0.000 0.000 0.198 139 D C 1.889 178.170 176.300 -0.032 0.000 0.990 139 D CA 0.575 54.549 54.000 -0.044 0.000 0.839 139 D CB 0.180 40.921 40.800 -0.098 0.000 0.948 139 D HN -0.013 nan 8.370 nan 0.000 0.460 140 V N -0.146 119.750 119.914 -0.030 0.000 2.427 140 V HA -0.215 3.905 4.120 0.000 0.000 0.248 140 V C 1.978 178.102 176.094 0.051 0.000 1.051 140 V CA 1.433 63.725 62.300 -0.014 0.000 1.048 140 V CB -0.546 31.278 31.823 0.002 0.000 0.666 140 V HN 0.249 nan 8.190 nan 0.000 0.456 141 H N 0.177 119.235 119.070 -0.019 0.000 2.422 141 H HA -0.122 4.434 4.556 0.000 0.000 0.298 141 H C 2.425 177.737 175.328 -0.027 0.000 1.098 141 H CA 1.677 57.718 56.048 -0.012 0.000 1.315 141 H CB -0.099 29.660 29.762 -0.006 0.000 1.382 141 H HN 0.307 nan 8.280 nan 0.000 0.523 142 R N -0.558 119.985 120.500 0.072 0.000 2.088 142 R HA -0.172 4.168 4.340 0.000 0.000 0.232 142 R C 2.106 178.393 176.300 -0.022 0.000 1.136 142 R CA 2.002 58.111 56.100 0.015 0.000 0.926 142 R CB -0.290 30.009 30.300 -0.002 0.000 0.837 142 R HN 0.206 nan 8.270 nan 0.000 0.429 143 M N 0.409 119.993 119.600 -0.027 0.000 2.195 143 M HA -0.075 4.405 4.480 0.000 0.000 0.260 143 M C 0.755 177.016 176.300 -0.066 0.000 1.066 143 M CA 1.101 56.379 55.300 -0.037 0.000 1.089 143 M CB -0.437 32.152 32.600 -0.018 0.000 1.377 143 M HN 0.163 nan 8.290 nan 0.000 0.411 144 A N -0.294 122.479 122.820 -0.079 0.000 2.407 144 A HA 0.378 4.698 4.320 0.000 0.000 0.248 144 A C 1.141 178.646 177.584 -0.133 0.000 1.082 144 A CA 0.030 51.990 52.037 -0.128 0.000 0.785 144 A CB 0.253 19.119 19.000 -0.225 0.000 1.020 144 A HN 0.456 nan 8.150 nan 0.000 0.489 145 E N -0.217 119.893 120.200 -0.149 0.000 5.171 145 E HA -0.324 4.026 4.350 0.000 0.000 0.184 145 E C 1.301 177.795 176.600 -0.176 0.000 1.101 145 E CA 2.897 59.212 56.400 -0.142 0.000 2.026 145 E CB -1.777 27.866 29.700 -0.095 0.000 1.810 145 E HN 1.279 nan 8.360 nan 0.000 0.414 146 A N -0.380 122.342 122.820 -0.163 0.000 2.225 146 A HA -0.038 4.282 4.320 0.000 0.000 0.215 146 A C 1.261 178.657 177.584 -0.312 0.000 1.164 146 A CA 1.640 53.572 52.037 -0.174 0.000 0.710 146 A CB -0.272 18.658 19.000 -0.117 0.000 0.780 146 A HN 0.364 nan 8.150 nan 0.000 0.473 147 N N -1.196 117.243 118.700 -0.434 0.000 2.160 147 N HA 0.056 4.796 4.740 0.000 0.000 0.226 147 N C 1.040 176.029 175.510 -0.868 0.000 1.256 147 N CA 0.521 52.993 53.050 -0.963 0.000 0.890 147 N CB 0.298 38.317 38.487 -0.780 0.000 1.116 147 N HN 0.666 nan 8.380 nan 0.000 0.517 148 K N 0.486 120.635 120.400 -0.418 0.000 2.286 148 K HA -0.048 4.272 4.320 0.000 0.000 0.203 148 K C 1.526 178.003 176.600 -0.204 0.000 1.045 148 K CA 1.454 57.601 56.287 -0.233 0.000 0.935 148 K CB -0.157 32.256 32.500 -0.145 0.000 0.737 148 K HN 0.054 nan 8.250 nan 0.000 0.460 149 A N 0.646 123.273 122.820 -0.321 0.000 2.225 149 A HA 0.018 4.338 4.320 0.000 0.000 0.215 149 A C 1.177 178.823 177.584 0.102 0.000 1.164 149 A CA 0.708 52.661 52.037 -0.141 0.000 0.710 149 A CB -0.690 18.212 19.000 -0.163 0.000 0.780 149 A HN 0.420 nan 8.150 nan 0.000 0.473 150 F N -0.368 119.541 119.950 -0.068 0.000 2.383 150 F HA 0.436 4.963 4.527 0.000 0.000 0.241 150 F C 1.905 177.702 175.800 -0.004 0.000 1.184 150 F CA -0.477 57.495 58.000 -0.047 0.000 0.992 150 F CB -0.838 38.138 39.000 -0.040 0.000 1.036 150 F HN 0.182 nan 8.300 nan 0.000 0.605 151 A N 0.000 122.973 122.820 0.256 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.117 52.037 0.133 0.000 0.836 151 A CB 0.000 19.063 19.000 0.105 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486