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 2gsw_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVINGTPRKH GRTRIAASYI AALYHTDLID LSEFVLPVFN GEAEQSELLK DATA SEQUENCE VQELKQRVTK ADAIVLLSPE YHSGXSGALK NALDFLSSEQ FKYKPVALLA DATA SEQUENCE VAGGGKGGIN ALNNXRTVXR GVYANVIPKQ LVLDPVHIDV ENATVAENIK DATA SEQUENCE ESIKELVEEL SXFAKAG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.855 176.870 -0.025 0.000 1.165 4 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 4 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 5 V N 5.240 125.134 119.914 -0.033 0.000 2.531 5 V HA 0.603 4.723 4.120 -0.001 0.000 0.301 5 V C -0.353 175.713 176.094 -0.047 0.000 1.034 5 V CA -0.329 61.947 62.300 -0.039 0.000 0.865 5 V CB 1.795 33.595 31.823 -0.037 0.000 0.995 5 V HN 0.604 nan 8.190 nan 0.000 0.424 6 I N 4.007 124.549 120.570 -0.047 0.000 2.406 6 I HA 0.407 4.576 4.170 -0.001 0.000 0.290 6 I C -0.231 175.854 176.117 -0.054 0.000 0.999 6 I CA -0.582 60.682 61.300 -0.060 0.000 1.124 6 I CB 1.899 39.869 38.000 -0.050 0.000 1.289 6 I HN 0.585 nan 8.210 nan 0.000 0.441 7 N N 3.972 122.641 118.700 -0.051 0.000 2.434 7 N HA 0.303 5.042 4.740 -0.001 0.000 0.272 7 N C 0.795 176.274 175.510 -0.052 0.000 1.040 7 N CA -0.070 52.955 53.050 -0.042 0.000 0.956 7 N CB 1.811 40.286 38.487 -0.021 0.000 1.108 7 N HN 0.706 nan 8.380 nan 0.000 0.481 8 G N 1.514 110.268 108.800 -0.076 0.000 2.441 8 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.212 8 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.212 8 G C 0.492 175.325 174.900 -0.111 0.000 1.164 8 G CA 0.218 45.255 45.100 -0.104 0.000 0.811 8 G HN 0.601 nan 8.290 nan 0.000 0.535 9 T N 2.951 117.439 114.554 -0.112 0.000 2.831 9 T HA 0.217 4.566 4.350 -0.001 0.000 0.291 9 T C -0.992 173.697 174.700 -0.019 0.000 0.981 9 T CA -0.751 61.302 62.100 -0.079 0.000 1.174 9 T CB 1.191 70.027 68.868 -0.053 0.000 0.929 9 T HN 0.067 nan 8.240 nan 0.000 0.532 10 P HA 0.072 nan 4.420 nan 0.000 0.249 10 P C -0.185 177.124 177.300 0.015 0.000 1.229 10 P CA 0.074 63.200 63.100 0.043 0.000 0.788 10 P CB 0.240 31.988 31.700 0.081 0.000 1.072 11 R N 1.027 121.502 120.500 -0.042 0.000 2.202 11 R HA 0.276 4.616 4.340 -0.001 0.000 0.334 11 R C 1.074 177.260 176.300 -0.190 0.000 1.036 11 R CA -0.476 55.505 56.100 -0.197 0.000 0.878 11 R CB 0.849 30.913 30.300 -0.392 0.000 1.067 11 R HN 0.030 nan 8.270 nan 0.000 0.457 12 K N 1.367 121.726 120.400 -0.068 0.000 2.286 12 K HA -0.179 4.141 4.320 -0.001 0.000 0.203 12 K C 0.478 177.114 176.600 0.061 0.000 1.045 12 K CA 1.511 57.821 56.287 0.038 0.000 0.935 12 K CB -0.140 32.429 32.500 0.117 0.000 0.737 12 K HN 0.714 nan 8.250 nan 0.000 0.460 13 H N -1.685 117.409 119.070 0.040 0.000 2.507 13 H HA 0.422 4.978 4.556 -0.001 0.000 0.271 13 H C 0.124 175.475 175.328 0.038 0.000 1.224 13 H CA -0.732 55.337 56.048 0.035 0.000 1.000 13 H CB 0.301 30.080 29.762 0.028 0.000 1.663 13 H HN 0.013 nan 8.280 nan 0.000 0.548 14 G N 0.262 109.007 108.800 -0.093 0.000 2.410 14 G HA2 0.234 4.193 3.960 -0.001 0.000 0.330 14 G HA3 0.234 4.193 3.960 -0.001 0.000 0.330 14 G C 0.448 175.349 174.900 0.002 0.000 1.142 14 G CA -1.139 43.926 45.100 -0.058 0.000 0.902 14 G HN 0.409 nan 8.290 nan 0.000 0.491 15 R N 0.103 120.611 120.500 0.014 0.000 2.148 15 R HA -0.067 4.272 4.340 -0.001 0.000 0.227 15 R C 2.424 178.727 176.300 0.006 0.000 1.103 15 R CA 1.587 57.698 56.100 0.017 0.000 0.983 15 R CB -0.204 30.109 30.300 0.021 0.000 0.874 15 R HN 0.540 nan 8.270 nan 0.000 0.451 16 T N 0.549 115.098 114.554 -0.008 0.000 2.867 16 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 16 T C 1.725 176.419 174.700 -0.010 0.000 1.057 16 T CA 0.907 62.993 62.100 -0.022 0.000 1.136 16 T CB -0.105 68.731 68.868 -0.054 0.000 0.874 16 T HN 0.269 nan 8.240 nan 0.000 0.466 17 R N 0.669 121.167 120.500 -0.004 0.000 2.091 17 R HA -0.032 4.307 4.340 -0.001 0.000 0.238 17 R C 2.286 178.605 176.300 0.031 0.000 1.136 17 R CA 1.251 57.358 56.100 0.011 0.000 0.959 17 R CB -0.438 29.871 30.300 0.014 0.000 0.856 17 R HN 0.388 nan 8.270 nan 0.000 0.437 18 I N 0.435 121.025 120.570 0.034 0.000 2.099 18 I HA -0.288 3.881 4.170 -0.001 0.000 0.239 18 I C 2.574 178.733 176.117 0.071 0.000 1.066 18 I CA 1.435 62.765 61.300 0.050 0.000 1.324 18 I CB -0.559 37.461 38.000 0.034 0.000 1.037 18 I HN 0.296 nan 8.210 nan 0.000 0.401 19 A N 0.810 123.657 122.820 0.046 0.000 1.917 19 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 19 A C 2.528 180.171 177.584 0.098 0.000 1.182 19 A CA 2.221 54.296 52.037 0.064 0.000 0.633 19 A CB -0.929 18.080 19.000 0.015 0.000 0.819 19 A HN 0.492 nan 8.150 nan 0.000 0.448 20 A N -0.781 122.070 122.820 0.051 0.000 1.877 20 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 20 A C 2.472 180.087 177.584 0.051 0.000 1.186 20 A CA 2.126 54.183 52.037 0.033 0.000 0.620 20 A CB -0.976 18.030 19.000 0.009 0.000 0.822 20 A HN 0.464 nan 8.150 nan 0.000 0.443 21 S N -1.657 114.085 115.700 0.069 0.000 2.368 21 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 21 S C 1.798 176.451 174.600 0.089 0.000 1.030 21 S CA 1.531 59.772 58.200 0.069 0.000 0.999 21 S CB -0.591 62.654 63.200 0.076 0.000 0.844 21 S HN 0.672 nan 8.310 nan 0.000 0.459 22 Y N 2.370 122.677 120.300 0.011 0.000 2.014 22 Y HA -0.226 4.323 4.550 -0.002 0.000 0.270 22 Y C 1.979 177.898 175.900 0.031 0.000 1.145 22 Y CA 1.495 59.607 58.100 0.020 0.000 1.106 22 Y CB -0.778 37.693 38.460 0.019 0.000 0.968 22 Y HN 0.156 nan 8.280 nan 0.000 0.484 23 I N 0.421 120.987 120.570 -0.006 0.000 2.068 23 I HA -0.438 3.732 4.170 -0.001 0.000 0.238 23 I C 2.719 178.780 176.117 -0.093 0.000 1.046 23 I CA 1.719 62.953 61.300 -0.109 0.000 1.306 23 I CB -1.074 36.893 38.000 -0.055 0.000 1.023 23 I HN 0.427 nan 8.210 nan 0.000 0.399 24 A N 0.464 123.254 122.820 -0.050 0.000 1.948 24 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 24 A C 2.427 179.981 177.584 -0.050 0.000 1.177 24 A CA 2.312 54.331 52.037 -0.031 0.000 0.636 24 A CB -0.829 18.165 19.000 -0.009 0.000 0.815 24 A HN 0.531 nan 8.150 nan 0.000 0.449 25 A N -0.606 122.161 122.820 -0.088 0.000 1.831 25 A HA 0.133 4.452 4.320 -0.001 0.000 0.213 25 A C 2.027 179.428 177.584 -0.306 0.000 1.223 25 A CA 1.370 53.334 52.037 -0.121 0.000 0.604 25 A CB -0.901 18.054 19.000 -0.075 0.000 0.878 25 A HN 0.897 nan 8.150 nan 0.000 0.450 26 L N -1.715 119.285 121.223 -0.370 0.000 2.270 26 L HA -0.163 4.176 4.340 -0.001 0.000 0.217 26 L C 1.450 177.928 176.870 -0.655 0.000 1.107 26 L CA 1.869 56.413 54.840 -0.493 0.000 0.772 26 L CB -0.636 41.069 42.059 -0.589 0.000 0.902 26 L HN 0.472 nan 8.230 nan 0.000 0.439 27 Y N -0.956 119.018 120.300 -0.544 0.000 2.481 27 Y HA 0.256 4.805 4.550 -0.001 0.000 0.247 27 Y C 0.146 175.870 175.900 -0.294 0.000 1.151 27 Y CA -0.825 57.041 58.100 -0.389 0.000 1.238 27 Y CB -0.149 38.197 38.460 -0.191 0.000 1.179 27 Y HN 0.244 nan 8.280 nan 0.000 0.524 28 H N 0.421 119.515 119.070 0.041 0.000 2.740 28 H HA -0.135 4.421 4.556 -0.001 0.000 0.327 28 H C 0.199 175.550 175.328 0.039 0.000 1.077 28 H CA 1.036 57.096 56.048 0.020 0.000 1.088 28 H CB -1.756 28.003 29.762 -0.005 0.000 1.619 28 H HN 0.366 nan 8.280 nan 0.000 0.386 29 T N -2.327 112.280 114.554 0.089 0.000 2.907 29 T HA 0.366 4.715 4.350 -0.001 0.000 0.290 29 T C -0.120 174.602 174.700 0.037 0.000 1.066 29 T CA -1.058 61.079 62.100 0.061 0.000 1.012 29 T CB 3.173 72.061 68.868 0.035 0.000 1.184 29 T HN 0.176 nan 8.240 nan 0.000 0.522 30 D N 0.986 121.400 120.400 0.023 0.000 2.358 30 D HA 0.309 4.948 4.640 -0.001 0.000 0.258 30 D C -0.706 175.590 176.300 -0.007 0.000 1.223 30 D CA -0.405 53.601 54.000 0.010 0.000 0.886 30 D CB 0.271 41.071 40.800 0.000 0.000 1.120 30 D HN 0.525 nan 8.370 nan 0.000 0.482 31 L N 4.861 126.083 121.223 -0.002 0.000 2.317 31 L HA 0.550 4.889 4.340 -0.001 0.000 0.281 31 L C -0.910 175.942 176.870 -0.029 0.000 1.024 31 L CA -0.485 54.348 54.840 -0.013 0.000 0.810 31 L CB 1.288 43.351 42.059 0.006 0.000 1.240 31 L HN 0.432 nan 8.230 nan 0.000 0.427 32 I N 4.715 125.242 120.570 -0.071 0.000 2.495 32 I HA 0.232 4.402 4.170 -0.001 0.000 0.277 32 I C -0.859 175.203 176.117 -0.091 0.000 1.045 32 I CA -0.507 60.705 61.300 -0.147 0.000 1.135 32 I CB 1.287 39.090 38.000 -0.328 0.000 1.241 32 I HN 0.540 nan 8.210 nan 0.000 0.469 33 D N 5.895 126.298 120.400 0.005 0.000 2.336 33 D HA 0.097 4.736 4.640 -0.001 0.000 0.249 33 D C 0.739 177.091 176.300 0.088 0.000 1.213 33 D CA -0.220 53.804 54.000 0.040 0.000 0.870 33 D CB 1.512 42.351 40.800 0.065 0.000 1.076 33 D HN 0.336 nan 8.370 nan 0.000 0.483 34 L N 3.264 124.519 121.223 0.052 0.000 2.633 34 L HA -0.069 4.270 4.340 -0.001 0.000 0.235 34 L C 2.187 179.126 176.870 0.115 0.000 1.163 34 L CA 0.866 55.767 54.840 0.102 0.000 0.859 34 L CB -0.218 41.871 42.059 0.050 0.000 0.973 34 L HN 0.302 nan 8.230 nan 0.000 0.451 35 S N -0.653 115.099 115.700 0.087 0.000 2.414 35 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 35 S C 1.657 176.312 174.600 0.091 0.000 1.022 35 S CA 1.250 59.494 58.200 0.073 0.000 0.958 35 S CB 0.058 63.287 63.200 0.049 0.000 0.797 35 S HN 0.724 nan 8.310 nan 0.000 0.493 36 E N -0.050 120.219 120.200 0.115 0.000 2.306 36 E HA 0.165 4.514 4.350 -0.001 0.000 0.201 36 E C 0.505 177.187 176.600 0.136 0.000 0.874 36 E CA -0.269 56.195 56.400 0.107 0.000 0.972 36 E CB -0.366 29.392 29.700 0.096 0.000 0.957 36 E HN 0.378 nan 8.360 nan 0.000 0.492 37 F N 3.482 123.452 119.950 0.034 0.000 2.651 37 F HA 0.215 4.742 4.527 -0.001 0.000 0.347 37 F C -0.811 175.018 175.800 0.050 0.000 1.284 37 F CA -0.543 57.478 58.000 0.036 0.000 1.175 37 F CB 0.338 39.358 39.000 0.034 0.000 1.542 37 F HN -0.223 nan 8.300 nan 0.000 0.661 38 V N 6.325 126.299 119.914 0.101 0.000 2.547 38 V HA 0.452 4.571 4.120 -0.001 0.000 0.299 38 V C -0.132 176.009 176.094 0.078 0.000 1.040 38 V CA -0.761 61.621 62.300 0.136 0.000 0.913 38 V CB 1.628 33.507 31.823 0.093 0.000 0.992 38 V HN 0.442 nan 8.190 nan 0.000 0.449 39 L N 5.064 126.400 121.223 0.188 0.000 2.256 39 L HA 0.734 5.073 4.340 -0.001 0.000 0.261 39 L C -2.246 174.769 176.870 0.241 0.000 1.022 39 L CA -1.710 53.251 54.840 0.202 0.000 0.828 39 L CB 1.046 43.330 42.059 0.375 0.000 1.374 39 L HN 0.460 nan 8.230 nan 0.000 0.436 40 P HA 0.194 nan 4.420 nan 0.000 0.276 40 P C -0.818 176.687 177.300 0.342 0.000 1.244 40 P CA -0.414 62.831 63.100 0.242 0.000 0.801 40 P CB 1.109 32.919 31.700 0.184 0.000 1.006 41 V N 3.685 123.718 119.914 0.198 0.000 2.434 41 V HA -0.096 4.023 4.120 -0.001 0.000 0.281 41 V C 0.997 177.189 176.094 0.164 0.000 1.005 41 V CA -0.013 62.370 62.300 0.138 0.000 1.089 41 V CB -1.717 30.153 31.823 0.077 0.000 0.978 41 V HN 0.489 nan 8.190 nan 0.000 0.474 42 F N 6.384 126.265 119.950 -0.116 0.000 2.547 42 F HA -0.102 4.425 4.527 -0.001 0.000 0.386 42 F C 1.046 176.859 175.800 0.022 0.000 1.031 42 F CA 0.956 58.887 58.000 -0.114 0.000 1.255 42 F CB 0.279 38.928 39.000 -0.585 0.000 0.947 42 F HN 0.782 nan 8.300 nan 0.000 0.574 43 N N 2.558 120.861 118.700 -0.662 0.000 2.081 43 N HA 0.219 4.958 4.740 -0.001 0.000 0.230 43 N C 0.174 175.247 175.510 -0.728 0.000 1.351 43 N CA 0.061 52.759 53.050 -0.585 0.000 0.840 43 N CB 0.450 38.810 38.487 -0.212 0.000 1.189 43 N HN 0.967 nan 8.380 nan 0.000 0.503 44 G N 0.174 108.250 108.800 -1.206 0.000 2.415 44 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.283 44 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.283 44 G C -0.958 173.862 174.900 -0.134 0.000 1.014 44 G CA 0.247 45.044 45.100 -0.504 0.000 1.323 44 G HN 0.529 nan 8.290 nan 0.000 0.502 45 E N -0.282 119.909 120.200 -0.016 0.000 2.311 45 E HA 0.571 4.921 4.350 -0.001 0.000 0.281 45 E C 1.139 177.769 176.600 0.049 0.000 0.905 45 E CA -0.375 56.032 56.400 0.010 0.000 0.778 45 E CB 1.352 31.042 29.700 -0.016 0.000 1.240 45 E HN 0.749 nan 8.360 nan 0.000 0.410 46 A N 3.687 126.532 122.820 0.042 0.000 1.882 46 A HA -0.335 3.984 4.320 -0.001 0.000 0.220 46 A C 1.876 179.475 177.584 0.026 0.000 1.253 46 A CA 2.440 54.501 52.037 0.039 0.000 0.664 46 A CB -0.667 18.348 19.000 0.026 0.000 0.838 46 A HN 0.834 nan 8.150 nan 0.000 0.460 47 E N 0.054 120.263 120.200 0.014 0.000 2.114 47 E HA -0.362 3.988 4.350 -0.001 0.000 0.199 47 E C 2.051 178.649 176.600 -0.004 0.000 1.008 47 E CA 1.908 58.309 56.400 0.003 0.000 0.810 47 E CB -0.895 28.805 29.700 0.000 0.000 0.739 47 E HN 0.853 nan 8.360 nan 0.000 0.456 48 Q N 1.231 121.037 119.800 0.010 0.000 2.084 48 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 48 Q C 1.985 177.955 176.000 -0.050 0.000 0.978 48 Q CA 2.082 57.885 55.803 0.000 0.000 0.844 48 Q CB -0.099 28.684 28.738 0.074 0.000 0.898 48 Q HN 0.405 nan 8.270 nan 0.000 0.426 49 S N -0.686 115.020 115.700 0.010 0.000 2.803 49 S HA -0.047 4.422 4.470 -0.001 0.000 0.226 49 S C 0.584 175.163 174.600 -0.036 0.000 0.962 49 S CA 0.769 58.967 58.200 -0.004 0.000 0.968 49 S CB 0.339 63.586 63.200 0.079 0.000 0.786 49 S HN 0.350 nan 8.310 nan 0.000 0.527 50 E N -0.694 119.477 120.200 -0.049 0.000 3.085 50 E HA 0.413 4.762 4.350 -0.001 0.000 0.179 50 E C 0.050 176.618 176.600 -0.054 0.000 0.951 50 E CA -0.229 56.146 56.400 -0.042 0.000 1.326 50 E CB -0.275 29.413 29.700 -0.019 0.000 1.043 50 E HN 0.307 nan 8.360 nan 0.000 0.457 51 L N -0.043 121.129 121.223 -0.084 0.000 2.483 51 L HA 0.155 4.494 4.340 -0.001 0.000 0.159 51 L C 1.593 178.416 176.870 -0.078 0.000 1.273 51 L CA 1.063 55.855 54.840 -0.081 0.000 2.526 51 L CB -0.354 41.640 42.059 -0.108 0.000 2.598 51 L HN 0.257 nan 8.230 nan 0.000 0.766 52 L N -1.887 119.279 121.223 -0.096 0.000 2.738 52 L HA 0.110 4.449 4.340 -0.001 0.000 0.178 52 L C 2.137 178.941 176.870 -0.111 0.000 1.281 52 L CA -0.019 54.764 54.840 -0.095 0.000 0.864 52 L CB -0.615 41.381 42.059 -0.105 0.000 1.224 52 L HN 0.229 nan 8.230 nan 0.000 0.520 53 K N 0.597 120.887 120.400 -0.183 0.000 2.211 53 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 53 K C 1.873 178.484 176.600 0.018 0.000 1.047 53 K CA 0.834 56.984 56.287 -0.228 0.000 0.935 53 K CB -0.701 31.430 32.500 -0.616 0.000 0.728 53 K HN 0.050 nan 8.250 nan 0.000 0.452 54 V N 2.286 122.148 119.914 -0.087 0.000 2.252 54 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 54 V C 2.461 178.533 176.094 -0.037 0.000 1.056 54 V CA 2.222 64.443 62.300 -0.132 0.000 1.022 54 V CB -0.674 30.946 31.823 -0.337 0.000 0.641 54 V HN 0.505 nan 8.190 nan 0.000 0.445 55 Q N 0.580 120.359 119.800 -0.034 0.000 2.291 55 Q HA -0.242 4.097 4.340 -0.001 0.000 0.205 55 Q C 1.996 178.011 176.000 0.026 0.000 0.970 55 Q CA 1.968 57.765 55.803 -0.010 0.000 0.876 55 Q CB -0.477 28.251 28.738 -0.017 0.000 0.935 55 Q HN 0.836 nan 8.270 nan 0.000 0.455 56 E N 0.825 121.067 120.200 0.069 0.000 2.072 56 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 56 E C 2.072 178.751 176.600 0.132 0.000 0.985 56 E CA 0.686 57.158 56.400 0.120 0.000 0.801 56 E CB -0.034 29.782 29.700 0.195 0.000 0.750 56 E HN 0.286 nan 8.360 nan 0.000 0.452 57 L N 1.626 122.963 121.223 0.191 0.000 1.994 57 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 57 L C 2.103 178.963 176.870 -0.017 0.000 1.071 57 L CA 1.976 56.853 54.840 0.062 0.000 0.745 57 L CB -0.356 41.776 42.059 0.122 0.000 0.892 57 L HN 0.008 nan 8.230 nan 0.000 0.431 58 K N -0.942 119.457 120.400 -0.002 0.000 2.103 58 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 58 K C 2.097 178.657 176.600 -0.065 0.000 1.048 58 K CA 1.902 58.162 56.287 -0.045 0.000 0.930 58 K CB -0.249 32.238 32.500 -0.022 0.000 0.716 58 K HN 0.533 nan 8.250 nan 0.000 0.444 59 Q N 0.548 120.329 119.800 -0.032 0.000 1.965 59 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 59 Q C 2.171 178.140 176.000 -0.051 0.000 0.981 59 Q CA 1.418 57.201 55.803 -0.033 0.000 0.834 59 Q CB -0.083 28.651 28.738 -0.006 0.000 0.900 59 Q HN 0.229 nan 8.270 nan 0.000 0.426 60 R N -0.139 120.336 120.500 -0.042 0.000 2.139 60 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 60 R C 2.217 178.460 176.300 -0.094 0.000 1.145 60 R CA 1.369 57.435 56.100 -0.056 0.000 0.976 60 R CB -0.406 29.862 30.300 -0.053 0.000 0.866 60 R HN 0.133 nan 8.270 nan 0.000 0.449 61 V N -0.442 119.386 119.914 -0.144 0.000 2.346 61 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 61 V C 2.200 178.147 176.094 -0.245 0.000 1.037 61 V CA 2.061 64.219 62.300 -0.236 0.000 1.029 61 V CB -0.329 31.259 31.823 -0.390 0.000 0.663 61 V HN 0.340 nan 8.190 nan 0.000 0.454 62 T N -0.932 113.497 114.554 -0.207 0.000 3.163 62 T HA -0.114 4.236 4.350 -0.001 0.000 0.260 62 T C 1.787 176.434 174.700 -0.088 0.000 1.156 62 T CA 0.994 63.000 62.100 -0.156 0.000 1.072 62 T CB -0.228 68.568 68.868 -0.119 0.000 0.937 62 T HN 0.297 nan 8.240 nan 0.000 0.528 63 K N 0.500 120.854 120.400 -0.076 0.000 2.244 63 K HA 0.350 4.670 4.320 -0.001 0.000 0.200 63 K C 0.884 177.465 176.600 -0.031 0.000 1.052 63 K CA 0.183 56.445 56.287 -0.043 0.000 0.980 63 K CB -0.048 32.433 32.500 -0.033 0.000 0.838 63 K HN 0.323 nan 8.250 nan 0.000 0.481 64 A N 2.126 124.921 122.820 -0.041 0.000 2.462 64 A HA 0.060 4.379 4.320 -0.001 0.000 0.243 64 A C 0.546 178.127 177.584 -0.005 0.000 1.076 64 A CA -0.062 51.963 52.037 -0.020 0.000 0.773 64 A CB 0.232 19.217 19.000 -0.026 0.000 1.010 64 A HN 0.285 nan 8.150 nan 0.000 0.493 65 D N 0.646 121.054 120.400 0.013 0.000 2.137 65 D HA 0.166 4.806 4.640 -0.001 0.000 0.202 65 D C 0.760 177.086 176.300 0.044 0.000 0.970 65 D CA 1.929 55.947 54.000 0.030 0.000 0.837 65 D CB 0.200 41.021 40.800 0.035 0.000 0.981 65 D HN 0.689 nan 8.370 nan 0.000 0.475 66 A N 0.142 122.985 122.820 0.037 0.000 2.475 66 A HA 0.666 4.985 4.320 -0.001 0.000 0.301 66 A C -0.936 176.663 177.584 0.026 0.000 1.059 66 A CA -0.555 51.507 52.037 0.041 0.000 0.710 66 A CB 1.598 20.623 19.000 0.042 0.000 1.288 66 A HN 0.014 nan 8.150 nan 0.000 0.408 67 I N 0.906 121.496 120.570 0.033 0.000 2.569 67 I HA 0.484 4.653 4.170 -0.001 0.000 0.296 67 I C -0.828 175.286 176.117 -0.005 0.000 1.028 67 I CA -1.078 60.239 61.300 0.027 0.000 1.082 67 I CB 2.323 40.378 38.000 0.091 0.000 1.264 67 I HN 0.271 nan 8.210 nan 0.000 0.429 68 V N 6.157 126.055 119.914 -0.027 0.000 2.293 68 V HA 0.269 4.389 4.120 -0.001 0.000 0.275 68 V C -0.360 175.706 176.094 -0.048 0.000 1.021 68 V CA -0.524 61.742 62.300 -0.055 0.000 0.815 68 V CB 1.241 33.015 31.823 -0.082 0.000 1.025 68 V HN 0.359 nan 8.190 nan 0.000 0.448 69 L N 6.812 128.004 121.223 -0.052 0.000 2.278 69 L HA 0.562 4.902 4.340 -0.001 0.000 0.287 69 L C -0.577 176.249 176.870 -0.074 0.000 1.072 69 L CA 0.196 55.001 54.840 -0.058 0.000 0.819 69 L CB 0.945 42.962 42.059 -0.070 0.000 1.176 69 L HN 0.449 nan 8.230 nan 0.000 0.435 70 L N 4.233 125.413 121.223 -0.072 0.000 2.346 70 L HA 0.747 5.086 4.340 -0.001 0.000 0.276 70 L C -0.157 176.655 176.870 -0.097 0.000 1.006 70 L CA 0.012 54.805 54.840 -0.078 0.000 0.817 70 L CB 1.967 43.989 42.059 -0.062 0.000 1.272 70 L HN 0.612 nan 8.230 nan 0.000 0.421 71 S N 3.335 118.964 115.700 -0.118 0.000 2.537 71 S HA 0.780 5.249 4.470 -0.001 0.000 0.270 71 S C -2.994 171.488 174.600 -0.197 0.000 1.142 71 S CA -1.105 56.994 58.200 -0.168 0.000 0.870 71 S CB 2.242 65.336 63.200 -0.176 0.000 1.112 71 S HN 0.320 nan 8.310 nan 0.000 0.466 72 P HA 0.291 nan 4.420 nan 0.000 0.279 72 P C -1.164 175.931 177.300 -0.341 0.000 1.252 72 P CA -0.374 62.547 63.100 -0.299 0.000 0.811 72 P CB 0.633 32.100 31.700 -0.388 0.000 1.035 73 E N 1.785 121.905 120.200 -0.133 0.000 2.152 73 E HA 0.153 4.502 4.350 -0.001 0.000 0.285 73 E C -1.144 175.535 176.600 0.132 0.000 1.043 73 E CA -0.321 56.050 56.400 -0.047 0.000 0.839 73 E CB 0.032 29.732 29.700 0.001 0.000 1.069 73 E HN 0.418 nan 8.360 nan 0.000 0.399 74 Y N 4.336 124.580 120.300 -0.094 0.000 2.388 74 Y HA 0.171 4.720 4.550 -0.002 0.000 0.328 74 Y C -0.309 175.519 175.900 -0.120 0.000 0.963 74 Y CA -1.414 56.563 58.100 -0.205 0.000 1.240 74 Y CB 0.870 39.209 38.460 -0.201 0.000 1.118 74 Y HN 0.693 nan 8.280 nan 0.000 0.484 75 H N 0.850 120.002 119.070 0.136 0.000 2.819 75 H HA -0.172 4.383 4.556 -0.002 0.000 0.315 75 H C 0.605 175.964 175.328 0.051 0.000 1.242 75 H CA 0.371 56.459 56.048 0.067 0.000 1.157 75 H CB -1.830 27.965 29.762 0.054 0.000 1.451 75 H HN 0.806 nan 8.280 nan 0.000 0.430 76 S N -2.132 113.651 115.700 0.138 0.000 3.641 76 S HA -0.108 4.361 4.470 -0.001 0.000 0.346 76 S C 1.075 175.707 174.600 0.054 0.000 1.074 76 S CA 1.366 59.611 58.200 0.075 0.000 1.026 76 S CB -0.945 62.291 63.200 0.060 0.000 0.908 76 S HN 1.312 nan 8.310 nan 0.000 0.479 80 G N 1.690 110.539 108.800 0.082 0.000 2.485 80 G HA2 0.045 4.005 3.960 -0.001 0.000 0.221 80 G HA3 0.045 4.005 3.960 -0.001 0.000 0.221 80 G C 1.383 176.303 174.900 0.034 0.000 1.115 80 G CA 1.153 46.293 45.100 0.067 0.000 0.751 80 G HN 1.455 nan 8.290 nan 0.000 0.567 81 A N 0.387 123.231 122.820 0.040 0.000 1.873 81 A HA 0.121 4.440 4.320 -0.001 0.000 0.215 81 A C 2.313 179.899 177.584 0.004 0.000 1.186 81 A CA 1.534 53.592 52.037 0.035 0.000 0.616 81 A CB -0.425 18.606 19.000 0.052 0.000 0.823 81 A HN 0.426 nan 8.150 nan 0.000 0.442 82 L N -0.329 120.874 121.223 -0.034 0.000 2.083 82 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 82 L C 2.209 179.045 176.870 -0.056 0.000 1.083 82 L CA 2.560 57.371 54.840 -0.048 0.000 0.752 82 L CB -0.456 41.550 42.059 -0.088 0.000 0.899 82 L HN 0.322 nan 8.230 nan 0.000 0.433 83 K N -0.076 120.285 120.400 -0.065 0.000 2.097 83 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 83 K C 2.032 178.563 176.600 -0.115 0.000 1.050 83 K CA 1.534 57.771 56.287 -0.083 0.000 0.938 83 K CB -0.590 31.872 32.500 -0.064 0.000 0.718 83 K HN 0.502 nan 8.250 nan 0.000 0.442 84 N N -0.046 118.595 118.700 -0.100 0.000 2.120 84 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 84 N C 1.521 176.854 175.510 -0.295 0.000 1.024 84 N CA 1.458 54.404 53.050 -0.173 0.000 0.852 84 N CB -0.061 38.380 38.487 -0.076 0.000 1.003 84 N HN 0.267 nan 8.380 nan 0.000 0.424 85 A N 1.272 124.040 122.820 -0.087 0.000 1.969 85 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 85 A C 2.332 179.938 177.584 0.037 0.000 1.169 85 A CA 0.641 52.721 52.037 0.072 0.000 0.635 85 A CB -0.514 18.562 19.000 0.127 0.000 0.810 85 A HN 0.333 nan 8.150 nan 0.000 0.445 86 L N -0.513 120.683 121.223 -0.046 0.000 2.291 86 L HA -0.094 4.245 4.340 -0.001 0.000 0.214 86 L C 1.362 178.155 176.870 -0.128 0.000 1.120 86 L CA 0.708 55.531 54.840 -0.029 0.000 0.799 86 L CB -0.323 41.685 42.059 -0.084 0.000 0.925 86 L HN 0.295 nan 8.230 nan 0.000 0.446 87 D N -0.349 119.858 120.400 -0.321 0.000 2.312 87 D HA -0.095 4.544 4.640 -0.001 0.000 0.211 87 D C 2.017 177.862 176.300 -0.758 0.000 0.964 87 D CA 1.066 54.716 54.000 -0.583 0.000 0.877 87 D CB 0.138 40.505 40.800 -0.721 0.000 0.924 87 D HN 0.347 nan 8.370 nan 0.000 0.515 88 F N 0.450 120.189 119.950 -0.351 0.000 2.270 88 F HA 0.055 4.581 4.527 -0.001 0.000 0.295 88 F C 1.554 177.289 175.800 -0.109 0.000 1.087 88 F CA -0.017 57.854 58.000 -0.216 0.000 1.365 88 F CB 0.261 39.249 39.000 -0.021 0.000 1.056 88 F HN -0.196 nan 8.300 nan 0.000 0.506 89 L N -0.670 120.641 121.223 0.146 0.000 2.642 89 L HA 0.394 4.733 4.340 -0.001 0.000 0.229 89 L C 0.431 177.365 176.870 0.107 0.000 1.179 89 L CA -0.394 54.527 54.840 0.135 0.000 0.834 89 L CB 0.697 42.893 42.059 0.229 0.000 1.515 89 L HN 0.026 nan 8.230 nan 0.000 0.512 90 S N -2.563 113.231 115.700 0.157 0.000 2.694 90 S HA 0.104 4.573 4.470 -0.001 0.000 0.273 90 S C 0.421 175.140 174.600 0.199 0.000 1.180 90 S CA -0.088 58.194 58.200 0.137 0.000 0.864 90 S CB 0.710 63.947 63.200 0.063 0.000 1.198 90 S HN 0.627 nan 8.310 nan 0.000 0.499 91 S N 0.135 115.911 115.700 0.127 0.000 2.419 91 S HA -0.193 4.276 4.470 -0.001 0.000 0.235 91 S C 1.419 176.074 174.600 0.092 0.000 1.019 91 S CA 1.660 59.933 58.200 0.122 0.000 0.982 91 S CB -0.937 62.281 63.200 0.030 0.000 0.789 91 S HN 0.786 nan 8.310 nan 0.000 0.490 92 E N 0.816 121.046 120.200 0.051 0.000 2.267 92 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 92 E C 1.385 177.978 176.600 -0.012 0.000 0.998 92 E CA 1.151 57.562 56.400 0.018 0.000 0.830 92 E CB -0.013 29.692 29.700 0.009 0.000 0.751 92 E HN 0.695 nan 8.360 nan 0.000 0.491 93 Q N -2.086 117.685 119.800 -0.048 0.000 2.189 93 Q HA 0.192 4.531 4.340 -0.001 0.000 0.223 93 Q C 0.382 176.168 176.000 -0.357 0.000 0.828 93 Q CA 0.039 55.708 55.803 -0.223 0.000 0.967 93 Q CB 0.556 29.076 28.738 -0.364 0.000 1.139 93 Q HN 0.223 nan 8.270 nan 0.000 0.497 94 F N 0.165 120.128 119.950 0.021 0.000 2.747 94 F HA 0.251 4.778 4.527 -0.000 0.000 0.305 94 F C 0.544 176.376 175.800 0.052 0.000 1.065 94 F CA -0.695 57.319 58.000 0.024 0.000 1.230 94 F CB 0.692 39.693 39.000 0.002 0.000 1.027 94 F HN -0.231 nan 8.300 nan 0.000 0.607 95 K N 1.225 121.764 120.400 0.232 0.000 2.427 95 K HA -0.264 4.055 4.320 -0.001 0.000 0.262 95 K C -0.298 176.476 176.600 0.288 0.000 1.094 95 K CA 0.675 57.078 56.287 0.192 0.000 1.184 95 K CB -0.385 32.208 32.500 0.154 0.000 0.796 95 K HN 0.349 nan 8.250 nan 0.000 0.491 96 Y N -0.376 120.061 120.300 0.227 0.000 4.899 96 Y HA -0.369 4.180 4.550 -0.002 0.000 0.241 96 Y C 0.445 176.416 175.900 0.118 0.000 0.976 96 Y CA 1.704 59.898 58.100 0.157 0.000 1.952 96 Y CB -1.418 37.129 38.460 0.146 0.000 1.496 96 Y HN 0.631 nan 8.280 nan 0.000 0.545 97 K N 2.384 122.930 120.400 0.243 0.000 2.339 97 K HA 0.233 4.552 4.320 -0.001 0.000 0.286 97 K C -2.572 174.117 176.600 0.148 0.000 1.050 97 K CA -1.582 54.816 56.287 0.185 0.000 0.956 97 K CB 0.667 33.269 32.500 0.171 0.000 0.990 97 K HN -0.170 nan 8.250 nan 0.000 0.475 98 P HA -0.045 nan 4.420 nan 0.000 0.263 98 P C -1.263 176.056 177.300 0.032 0.000 1.195 98 P CA -0.105 63.035 63.100 0.067 0.000 0.762 98 P CB 0.789 32.551 31.700 0.103 0.000 0.799 99 V N 2.599 122.492 119.914 -0.034 0.000 2.962 99 V HA 0.801 4.920 4.120 -0.001 0.000 0.313 99 V C -0.322 175.706 176.094 -0.108 0.000 1.099 99 V CA -0.989 61.284 62.300 -0.046 0.000 0.971 99 V CB 2.284 34.078 31.823 -0.049 0.000 1.028 99 V HN 0.517 nan 8.190 nan 0.000 0.430 100 A N 3.922 126.685 122.820 -0.096 0.000 2.375 100 A HA 0.815 5.134 4.320 -0.001 0.000 0.291 100 A C -0.880 176.642 177.584 -0.105 0.000 1.160 100 A CA -0.468 51.499 52.037 -0.116 0.000 0.747 100 A CB 0.647 19.583 19.000 -0.107 0.000 1.170 100 A HN 0.786 nan 8.150 nan 0.000 0.458 101 L N 2.281 123.437 121.223 -0.113 0.000 2.371 101 L HA 0.597 4.937 4.340 -0.001 0.000 0.272 101 L C -0.241 176.571 176.870 -0.096 0.000 1.124 101 L CA -0.343 54.434 54.840 -0.105 0.000 0.816 101 L CB 1.104 43.097 42.059 -0.110 0.000 1.129 101 L HN 0.718 nan 8.230 nan 0.000 0.448 102 L N 2.835 124.003 121.223 -0.091 0.000 2.580 102 L HA 0.680 5.019 4.340 -0.001 0.000 0.266 102 L C -0.933 175.887 176.870 -0.083 0.000 0.955 102 L CA -0.133 54.656 54.840 -0.085 0.000 0.886 102 L CB 1.499 43.510 42.059 -0.081 0.000 1.263 102 L HN 0.736 nan 8.230 nan 0.000 0.406 103 A N 4.281 127.053 122.820 -0.079 0.000 2.340 103 A HA 0.861 5.180 4.320 -0.001 0.000 0.331 103 A C -1.185 176.362 177.584 -0.062 0.000 1.140 103 A CA -0.544 51.446 52.037 -0.078 0.000 0.801 103 A CB 1.933 20.889 19.000 -0.074 0.000 1.234 103 A HN 0.426 nan 8.150 nan 0.000 0.469 104 V N 1.536 121.413 119.914 -0.061 0.000 2.350 104 V HA 0.654 4.774 4.120 -0.001 0.000 0.285 104 V C 0.465 176.548 176.094 -0.017 0.000 1.014 104 V CA -0.024 62.256 62.300 -0.033 0.000 0.831 104 V CB 0.640 32.443 31.823 -0.033 0.000 1.000 104 V HN 1.239 nan 8.190 nan 0.000 0.433 105 A N 3.362 126.186 122.820 0.006 0.000 2.347 105 A HA 0.835 5.155 4.320 -0.001 0.000 0.301 105 A C 1.004 178.607 177.584 0.031 0.000 1.163 105 A CA -0.133 51.916 52.037 0.020 0.000 0.860 105 A CB 1.316 20.326 19.000 0.017 0.000 1.367 105 A HN 0.976 nan 8.150 nan 0.000 0.461 106 G N -0.445 108.374 108.800 0.032 0.000 3.474 106 G HA2 0.543 4.503 3.960 -0.001 0.000 0.269 106 G HA3 0.543 4.503 3.960 -0.001 0.000 0.269 106 G C 0.870 175.782 174.900 0.020 0.000 1.339 106 G CA 0.916 46.031 45.100 0.026 0.000 1.258 106 G HN 2.125 nan 8.290 nan 0.000 0.560 107 G N -0.868 107.947 108.800 0.025 0.000 2.693 107 G HA2 0.350 4.310 3.960 -0.001 0.000 0.226 107 G HA3 0.350 4.310 3.960 -0.001 0.000 0.226 107 G C 0.911 175.822 174.900 0.018 0.000 1.354 107 G CA 0.243 45.355 45.100 0.020 0.000 0.873 107 G HN 2.201 nan 8.290 nan 0.000 0.562 108 G N -1.229 107.578 108.800 0.013 0.000 2.547 108 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.271 108 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.271 108 G C 0.805 175.714 174.900 0.015 0.000 1.209 108 G CA 1.098 46.205 45.100 0.012 0.000 0.959 108 G HN 1.519 nan 8.290 nan 0.000 0.563 109 K N 1.660 122.068 120.400 0.013 0.000 2.404 109 K HA 0.221 4.540 4.320 -0.001 0.000 0.194 109 K C 1.631 178.237 176.600 0.011 0.000 1.023 109 K CA 0.794 57.088 56.287 0.011 0.000 1.094 109 K CB -0.020 32.485 32.500 0.008 0.000 0.841 109 K HN 0.865 nan 8.250 nan 0.000 0.523 110 G N -0.113 108.696 108.800 0.015 0.000 2.630 110 G HA2 0.291 4.250 3.960 -0.001 0.000 0.236 110 G HA3 0.291 4.250 3.960 -0.001 0.000 0.236 110 G C 0.913 175.817 174.900 0.007 0.000 1.248 110 G CA 0.548 45.657 45.100 0.015 0.000 0.844 110 G HN 0.286 nan 8.290 nan 0.000 0.588 111 G N 0.137 108.937 108.800 -0.000 0.000 2.561 111 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.203 111 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.203 111 G C 1.334 176.220 174.900 -0.024 0.000 1.101 111 G CA 0.437 45.529 45.100 -0.015 0.000 0.711 111 G HN 0.530 nan 8.290 nan 0.000 0.511 112 I N 2.281 122.840 120.570 -0.018 0.000 2.163 112 I HA -0.117 4.052 4.170 -0.001 0.000 0.243 112 I C 2.463 178.564 176.117 -0.027 0.000 1.085 112 I CA 1.980 63.266 61.300 -0.024 0.000 1.347 112 I CB -1.216 36.773 38.000 -0.018 0.000 1.044 112 I HN 0.281 nan 8.210 nan 0.000 0.408 113 N N 1.114 119.804 118.700 -0.017 0.000 2.166 113 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 113 N C 1.908 177.403 175.510 -0.025 0.000 1.019 113 N CA 1.559 54.599 53.050 -0.016 0.000 0.856 113 N CB -0.169 38.318 38.487 -0.000 0.000 0.993 113 N HN 0.375 nan 8.380 nan 0.000 0.426 114 A N 1.269 124.071 122.820 -0.030 0.000 1.873 114 A HA -0.031 4.289 4.320 -0.001 0.000 0.215 114 A C 2.423 179.969 177.584 -0.064 0.000 1.186 114 A CA 0.801 52.809 52.037 -0.049 0.000 0.616 114 A CB -0.727 18.236 19.000 -0.060 0.000 0.823 114 A HN 0.180 nan 8.150 nan 0.000 0.442 115 L N -0.016 121.171 121.223 -0.061 0.000 1.989 115 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 115 L C 2.303 179.129 176.870 -0.073 0.000 1.071 115 L CA 1.476 56.273 54.840 -0.072 0.000 0.749 115 L CB -0.735 41.284 42.059 -0.066 0.000 0.890 115 L HN 0.385 nan 8.230 nan 0.000 0.431 116 N N 0.145 118.809 118.700 -0.061 0.000 2.205 116 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 116 N C 0.846 176.316 175.510 -0.066 0.000 1.015 116 N CA 0.610 53.624 53.050 -0.061 0.000 0.862 116 N CB -0.755 37.704 38.487 -0.047 0.000 0.986 116 N HN 0.470 nan 8.380 nan 0.000 0.429 120 T N 1.401 115.893 114.554 -0.105 0.000 2.759 120 T HA 0.015 4.364 4.350 -0.001 0.000 0.269 120 T C 1.028 175.663 174.700 -0.109 0.000 1.042 120 T CA 1.417 63.460 62.100 -0.096 0.000 1.140 120 T CB -0.093 68.730 68.868 -0.074 0.000 0.864 120 T HN 0.008 nan 8.240 nan 0.000 0.455 124 G N 0.952 109.687 108.800 -0.107 0.000 2.432 124 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.219 124 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.219 124 G C 0.942 175.836 174.900 -0.009 0.000 1.135 124 G CA 1.301 46.367 45.100 -0.056 0.000 0.767 124 G HN 0.200 nan 8.290 nan 0.000 0.550 125 V N -4.116 115.771 119.914 -0.044 0.000 3.337 125 V HA 0.401 4.520 4.120 -0.001 0.000 0.343 125 V C 1.024 177.192 176.094 0.123 0.000 1.302 125 V CA -0.776 61.540 62.300 0.027 0.000 1.268 125 V CB -1.478 30.328 31.823 -0.028 0.000 1.185 125 V HN 0.351 nan 8.190 nan 0.000 0.447 126 Y N -0.283 119.944 120.300 -0.121 0.000 4.705 126 Y HA -0.332 4.218 4.550 -0.000 0.000 0.226 126 Y C 1.468 177.255 175.900 -0.187 0.000 1.039 126 Y CA 0.200 58.188 58.100 -0.187 0.000 1.968 126 Y CB -1.490 36.829 38.460 -0.235 0.000 1.614 126 Y HN 0.758 nan 8.280 nan 0.000 0.619 127 A N 0.516 123.311 122.820 -0.042 0.000 2.364 127 A HA 0.376 4.696 4.320 -0.001 0.000 0.258 127 A C 0.553 178.086 177.584 -0.084 0.000 1.131 127 A CA 0.437 52.465 52.037 -0.016 0.000 0.800 127 A CB 0.109 19.065 19.000 -0.072 0.000 1.086 127 A HN 0.485 nan 8.150 nan 0.000 0.508 128 N N -0.640 118.040 118.700 -0.033 0.000 2.696 128 N HA 0.396 5.135 4.740 -0.001 0.000 0.246 128 N C -1.383 174.054 175.510 -0.123 0.000 1.057 128 N CA -0.287 52.728 53.050 -0.057 0.000 0.867 128 N CB 0.842 39.357 38.487 0.047 0.000 1.141 128 N HN 0.295 nan 8.380 nan 0.000 0.517 129 V N 4.821 124.637 119.914 -0.163 0.000 2.455 129 V HA 0.216 4.335 4.120 -0.001 0.000 0.273 129 V C 1.149 177.066 176.094 -0.294 0.000 1.045 129 V CA -0.789 61.391 62.300 -0.200 0.000 0.976 129 V CB -0.062 31.659 31.823 -0.171 0.000 0.993 129 V HN 0.551 nan 8.190 nan 0.000 0.475 130 I N 3.760 124.090 120.570 -0.400 0.000 2.634 130 I HA 0.269 4.438 4.170 -0.001 0.000 0.284 130 I C -1.455 174.459 176.117 -0.339 0.000 1.124 130 I CA -1.414 59.516 61.300 -0.618 0.000 1.417 130 I CB 0.424 38.013 38.000 -0.685 0.000 1.396 130 I HN 0.349 nan 8.210 nan 0.000 0.571 131 P HA -0.220 nan 4.420 nan 0.000 0.215 131 P C -0.002 177.238 177.300 -0.100 0.000 1.163 131 P CA 1.503 64.527 63.100 -0.125 0.000 0.894 131 P CB -0.020 31.653 31.700 -0.045 0.000 0.791 132 K N 1.236 121.582 120.400 -0.089 0.000 2.453 132 K HA -0.023 4.296 4.320 -0.001 0.000 0.280 132 K C 0.094 176.642 176.600 -0.087 0.000 1.045 132 K CA 0.479 56.727 56.287 -0.064 0.000 1.059 132 K CB -0.482 31.996 32.500 -0.037 0.000 0.901 132 K HN 0.228 nan 8.250 nan 0.000 0.475 133 Q N 3.302 123.057 119.800 -0.075 0.000 2.421 133 Q HA 0.630 4.969 4.340 -0.001 0.000 0.280 133 Q C -1.555 174.400 176.000 -0.075 0.000 1.085 133 Q CA -1.321 54.433 55.803 -0.082 0.000 0.807 133 Q CB 1.679 30.368 28.738 -0.082 0.000 1.405 133 Q HN 0.404 nan 8.270 nan 0.000 0.419 134 L N 1.110 122.284 121.223 -0.082 0.000 2.371 134 L HA 0.735 5.075 4.340 -0.001 0.000 0.262 134 L C -1.668 175.148 176.870 -0.091 0.000 1.006 134 L CA -0.805 53.981 54.840 -0.091 0.000 0.818 134 L CB 2.728 44.726 42.059 -0.102 0.000 1.354 134 L HN 0.675 nan 8.230 nan 0.000 0.415 135 V N 4.396 124.249 119.914 -0.102 0.000 2.577 135 V HA 0.486 4.605 4.120 -0.001 0.000 0.303 135 V C -0.655 175.373 176.094 -0.110 0.000 1.042 135 V CA -0.564 61.688 62.300 -0.080 0.000 0.872 135 V CB 1.700 33.497 31.823 -0.044 0.000 0.998 135 V HN 0.536 nan 8.190 nan 0.000 0.423 136 L N 4.483 125.667 121.223 -0.065 0.000 2.294 136 L HA 0.575 4.914 4.340 -0.001 0.000 0.283 136 L C -0.306 176.634 176.870 0.117 0.000 1.015 136 L CA -0.459 54.371 54.840 -0.017 0.000 0.831 136 L CB 1.331 43.368 42.059 -0.036 0.000 1.217 136 L HN 0.573 nan 8.230 nan 0.000 0.420 137 D N 3.876 124.466 120.400 0.316 0.000 2.423 137 D HA 0.219 4.859 4.640 -0.001 0.000 0.255 137 D C -1.621 174.728 176.300 0.082 0.000 1.174 137 D CA -1.543 52.551 54.000 0.157 0.000 1.008 137 D CB 1.292 42.161 40.800 0.114 0.000 1.101 137 D HN 0.186 nan 8.370 nan 0.000 0.516 138 P HA -0.144 nan 4.420 nan 0.000 0.217 138 P C 1.527 178.798 177.300 -0.049 0.000 1.148 138 P CA 0.583 63.680 63.100 -0.005 0.000 0.828 138 P CB 0.263 31.957 31.700 -0.009 0.000 0.783 139 V N -0.906 118.933 119.914 -0.126 0.000 2.867 139 V HA -0.228 3.891 4.120 -0.001 0.000 0.260 139 V C 1.395 177.320 176.094 -0.281 0.000 1.099 139 V CA 2.019 64.185 62.300 -0.224 0.000 1.122 139 V CB -1.160 30.470 31.823 -0.321 0.000 0.708 139 V HN 0.242 nan 8.190 nan 0.000 0.490 140 H N -0.959 118.090 119.070 -0.035 0.000 2.551 140 H HA 0.372 4.927 4.556 -0.002 0.000 0.271 140 H C -0.020 175.267 175.328 -0.068 0.000 0.984 140 H CA -0.238 55.779 56.048 -0.051 0.000 1.164 140 H CB 0.454 30.185 29.762 -0.051 0.000 1.437 140 H HN 0.264 nan 8.280 nan 0.000 0.550 141 I N 1.108 121.695 120.570 0.028 0.000 2.406 141 I HA 0.086 4.255 4.170 -0.001 0.000 0.290 141 I C -0.311 175.796 176.117 -0.016 0.000 0.999 141 I CA -0.782 60.517 61.300 -0.002 0.000 1.124 141 I CB 1.725 39.730 38.000 0.009 0.000 1.289 141 I HN 0.100 nan 8.210 nan 0.000 0.441 142 D N 6.435 126.821 120.400 -0.024 0.000 2.524 142 D HA 0.168 4.807 4.640 -0.001 0.000 0.222 142 D C 1.169 177.467 176.300 -0.003 0.000 1.142 142 D CA -0.215 53.775 54.000 -0.017 0.000 0.973 142 D CB 0.942 41.729 40.800 -0.022 0.000 1.025 142 D HN 0.263 nan 8.370 nan 0.000 0.519 143 V N 2.434 122.350 119.914 0.004 0.000 2.688 143 V HA -0.223 3.896 4.120 -0.001 0.000 0.256 143 V C 2.307 178.411 176.094 0.016 0.000 1.084 143 V CA 1.237 63.546 62.300 0.016 0.000 1.103 143 V CB -0.443 31.393 31.823 0.021 0.000 0.688 143 V HN 0.379 nan 8.190 nan 0.000 0.480 144 E N 2.385 122.591 120.200 0.009 0.000 2.051 144 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 144 E C 1.437 178.046 176.600 0.014 0.000 0.991 144 E CA 1.770 58.176 56.400 0.010 0.000 0.799 144 E CB -0.214 29.489 29.700 0.005 0.000 0.748 144 E HN 0.817 nan 8.360 nan 0.000 0.449 145 N N -0.334 118.374 118.700 0.014 0.000 2.401 145 N HA 0.249 4.988 4.740 -0.001 0.000 0.264 145 N C -0.525 175.001 175.510 0.026 0.000 1.238 145 N CA 0.416 53.478 53.050 0.020 0.000 0.889 145 N CB 0.847 39.345 38.487 0.018 0.000 1.196 145 N HN 0.206 nan 8.380 nan 0.000 0.511 146 A N -0.085 122.751 122.820 0.027 0.000 2.462 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.294 146 A C 0.267 177.874 177.584 0.038 0.000 1.461 146 A CA 1.554 53.612 52.037 0.034 0.000 0.765 146 A CB -2.106 16.921 19.000 0.044 0.000 1.071 146 A HN 0.579 nan 8.150 nan 0.000 0.401 147 T N -1.512 113.052 114.554 0.016 0.000 2.889 147 T HA 0.567 4.916 4.350 -0.001 0.000 0.315 147 T C -0.047 174.603 174.700 -0.083 0.000 1.291 147 T CA 0.103 62.202 62.100 -0.002 0.000 1.028 147 T CB 1.392 70.275 68.868 0.026 0.000 1.235 147 T HN 1.773 nan 8.240 nan 0.000 0.491 148 V N 2.373 122.150 119.914 -0.227 0.000 2.715 148 V HA 0.774 4.894 4.120 -0.001 0.000 0.299 148 V C 0.814 176.778 176.094 -0.216 0.000 1.054 148 V CA -0.429 61.699 62.300 -0.286 0.000 1.077 148 V CB -0.124 31.354 31.823 -0.575 0.000 0.972 148 V HN 1.153 nan 8.190 nan 0.000 0.484 149 A N 3.284 126.037 122.820 -0.111 0.000 2.477 149 A HA 0.280 4.599 4.320 -0.001 0.000 0.246 149 A C 1.261 178.809 177.584 -0.060 0.000 1.078 149 A CA -0.188 51.811 52.037 -0.063 0.000 0.770 149 A CB 0.024 19.007 19.000 -0.029 0.000 1.011 149 A HN 1.007 nan 8.150 nan 0.000 0.494 150 E N 2.158 122.335 120.200 -0.037 0.000 2.108 150 E HA -0.306 4.044 4.350 -0.001 0.000 0.203 150 E C 1.674 178.278 176.600 0.007 0.000 1.022 150 E CA 2.046 58.438 56.400 -0.014 0.000 0.823 150 E CB -0.478 29.224 29.700 0.003 0.000 0.744 150 E HN 1.002 nan 8.360 nan 0.000 0.456 151 N N 0.231 118.943 118.700 0.021 0.000 2.405 151 N HA -0.196 4.544 4.740 -0.001 0.000 0.189 151 N C 1.746 177.307 175.510 0.086 0.000 1.021 151 N CA 0.950 54.030 53.050 0.051 0.000 0.891 151 N CB -0.114 38.402 38.487 0.048 0.000 0.955 151 N HN 0.109 nan 8.380 nan 0.000 0.443 152 I N 0.320 120.931 120.570 0.068 0.000 4.187 152 I HA 0.081 4.250 4.170 -0.001 0.000 0.326 152 I C 1.510 177.618 176.117 -0.016 0.000 1.302 152 I CA -0.142 61.168 61.300 0.017 0.000 1.196 152 I CB 0.127 38.113 38.000 -0.023 0.000 1.095 152 I HN -0.052 nan 8.210 nan 0.000 0.411 153 K N 0.455 120.851 120.400 -0.006 0.000 2.173 153 K HA -0.281 4.039 4.320 -0.001 0.000 0.207 153 K C 1.833 178.489 176.600 0.095 0.000 1.046 153 K CA 1.742 58.068 56.287 0.064 0.000 0.929 153 K CB -0.144 32.414 32.500 0.096 0.000 0.720 153 K HN 0.284 nan 8.250 nan 0.000 0.453 154 E N 1.249 121.484 120.200 0.057 0.000 2.047 154 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 154 E C 1.830 178.455 176.600 0.041 0.000 0.987 154 E CA 1.813 58.246 56.400 0.054 0.000 0.799 154 E CB -0.103 29.619 29.700 0.038 0.000 0.752 154 E HN 0.152 nan 8.360 nan 0.000 0.449 155 S N 0.527 116.234 115.700 0.011 0.000 2.354 155 S HA -0.176 4.293 4.470 -0.001 0.000 0.219 155 S C 2.098 176.694 174.600 -0.007 0.000 1.035 155 S CA 1.534 59.724 58.200 -0.017 0.000 1.037 155 S CB -0.592 62.565 63.200 -0.072 0.000 0.956 155 S HN 0.328 nan 8.310 nan 0.000 0.428 156 I N 1.896 122.468 120.570 0.002 0.000 2.236 156 I HA -0.302 3.867 4.170 -0.001 0.000 0.249 156 I C 2.594 178.724 176.117 0.021 0.000 1.102 156 I CA 1.402 62.710 61.300 0.015 0.000 1.365 156 I CB -0.468 37.592 38.000 0.100 0.000 1.051 156 I HN 0.310 nan 8.210 nan 0.000 0.420 157 K N 1.682 122.140 120.400 0.097 0.000 1.978 157 K HA -0.246 4.073 4.320 -0.001 0.000 0.214 157 K C 1.976 178.629 176.600 0.088 0.000 1.049 157 K CA 2.332 58.711 56.287 0.153 0.000 0.939 157 K CB -0.225 32.369 32.500 0.157 0.000 0.721 157 K HN 0.516 nan 8.250 nan 0.000 0.441 158 E N 0.775 121.009 120.200 0.058 0.000 2.338 158 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 158 E C 2.130 178.741 176.600 0.018 0.000 1.007 158 E CA 0.612 57.038 56.400 0.044 0.000 0.849 158 E CB -0.230 29.492 29.700 0.036 0.000 0.774 158 E HN 0.245 nan 8.360 nan 0.000 0.506 159 L N 1.501 122.715 121.223 -0.014 0.000 2.007 159 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 159 L C 2.349 179.182 176.870 -0.061 0.000 1.073 159 L CA 1.368 56.182 54.840 -0.044 0.000 0.744 159 L CB -0.473 41.543 42.059 -0.070 0.000 0.898 159 L HN -0.029 nan 8.230 nan 0.000 0.435 160 V N -0.267 119.573 119.914 -0.124 0.000 2.407 160 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 160 V C 2.570 178.637 176.094 -0.046 0.000 1.055 160 V CA 1.938 64.125 62.300 -0.188 0.000 1.049 160 V CB -0.768 30.724 31.823 -0.553 0.000 0.662 160 V HN 0.543 nan 8.190 nan 0.000 0.455 161 E N 0.047 120.260 120.200 0.023 0.000 2.077 161 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 161 E C 2.323 178.972 176.600 0.082 0.000 0.989 161 E CA 1.442 57.891 56.400 0.082 0.000 0.800 161 E CB -0.072 29.685 29.700 0.094 0.000 0.746 161 E HN 0.704 nan 8.360 nan 0.000 0.452 162 E N -0.074 120.173 120.200 0.079 0.000 2.208 162 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 162 E C 2.050 178.771 176.600 0.201 0.000 0.988 162 E CA 0.438 56.924 56.400 0.143 0.000 0.828 162 E CB 0.035 29.811 29.700 0.126 0.000 0.763 162 E HN 0.176 nan 8.360 nan 0.000 0.478 163 L N 1.333 122.610 121.223 0.091 0.000 1.970 163 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 163 L C 1.336 178.287 176.870 0.135 0.000 1.071 163 L CA 1.768 56.650 54.840 0.070 0.000 0.751 163 L CB -0.949 41.103 42.059 -0.013 0.000 0.889 163 L HN 0.111 nan 8.230 nan 0.000 0.432 167 A N 0.724 123.662 122.820 0.196 0.000 1.877 167 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 167 A C 2.008 179.636 177.584 0.074 0.000 1.186 167 A CA 2.150 54.260 52.037 0.122 0.000 0.620 167 A CB -0.464 18.593 19.000 0.094 0.000 0.822 167 A HN 0.384 nan 8.150 nan 0.000 0.443 168 K N -0.306 120.124 120.400 0.049 0.000 2.103 168 K HA 0.084 4.403 4.320 -0.001 0.000 0.204 168 K C 2.325 178.925 176.600 -0.001 0.000 1.052 168 K CA 0.835 57.134 56.287 0.020 0.000 0.945 168 K CB -0.323 32.183 32.500 0.011 0.000 0.722 168 K HN 0.415 nan 8.250 nan 0.000 0.443 169 A N 1.743 124.548 122.820 -0.024 0.000 1.873 169 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 169 A C 1.374 178.944 177.584 -0.023 0.000 1.193 169 A CA 1.914 53.917 52.037 -0.056 0.000 0.629 169 A CB -0.761 18.156 19.000 -0.138 0.000 0.826 169 A HN 0.412 nan 8.150 nan 0.000 0.447 170 G N 0.000 108.806 108.800 0.011 0.000 5.446 170 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 170 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 170 G CA 0.000 45.109 45.100 0.016 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925