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 1vhc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SYTTQQIIEK LRELKIVPVI ALDNADDILP LADTLAKNGL SVAEITFRSE DATA SEQUENCE AAADAIRLLR ANRPDFLIAA GTVLTAEQVV LAKSSGADFV VTPGLNPKIV DATA SEQUENCE KLCQDLNFPI TPGVNNPXAI EIALEXGISA VKFFPAEASG GVKXIKALLG DATA SEQUENCE PYAQLQIXPT GGIGLHNIRD YLAIPNIVAC GGSWFVEKKL IQSNNWDEIG DATA SEQUENCE RLVREVIDII KE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.451 174.600 -0.249 0.000 1.055 2 S CA 0.000 58.060 58.200 -0.234 0.000 1.107 2 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 3 Y N 2.338 122.667 120.300 0.047 0.000 2.304 3 Y HA 0.462 5.013 4.550 0.002 0.000 0.327 3 Y C 1.680 177.590 175.900 0.016 0.000 1.209 3 Y CA -0.534 57.577 58.100 0.019 0.000 1.299 3 Y CB 0.541 39.000 38.460 -0.001 0.000 1.249 3 Y HN 0.685 nan 8.280 nan 0.000 0.519 4 T N -2.634 112.019 114.554 0.166 0.000 2.788 4 T HA 0.120 4.471 4.350 0.002 0.000 0.280 4 T C 1.163 175.886 174.700 0.037 0.000 0.984 4 T CA -0.355 61.795 62.100 0.083 0.000 0.972 4 T CB 0.771 69.671 68.868 0.053 0.000 1.039 4 T HN 0.666 nan 8.240 nan 0.000 0.530 5 T N 0.415 114.972 114.554 0.005 0.000 2.708 5 T HA -0.148 4.203 4.350 0.002 0.000 0.266 5 T C 2.014 176.665 174.700 -0.082 0.000 1.037 5 T CA 1.626 63.694 62.100 -0.054 0.000 1.146 5 T CB -0.456 68.388 68.868 -0.039 0.000 0.865 5 T HN 0.651 nan 8.240 nan 0.000 0.435 6 Q N 1.218 120.990 119.800 -0.047 0.000 2.124 6 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 6 Q C 2.263 178.220 176.000 -0.072 0.000 0.977 6 Q CA 1.630 57.401 55.803 -0.054 0.000 0.850 6 Q CB -0.361 28.360 28.738 -0.029 0.000 0.901 6 Q HN 0.602 nan 8.270 nan 0.000 0.429 7 Q N -0.656 119.113 119.800 -0.052 0.000 2.124 7 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 7 Q C 2.040 177.931 176.000 -0.182 0.000 0.977 7 Q CA 1.428 57.186 55.803 -0.075 0.000 0.850 7 Q CB -0.098 28.653 28.738 0.022 0.000 0.901 7 Q HN 0.445 nan 8.270 nan 0.000 0.429 8 I N 0.314 120.763 120.570 -0.202 0.000 2.315 8 I HA -0.249 3.922 4.170 0.002 0.000 0.248 8 I C 1.866 177.792 176.117 -0.317 0.000 1.117 8 I CA 0.606 61.702 61.300 -0.339 0.000 1.404 8 I CB -0.177 37.524 38.000 -0.499 0.000 1.071 8 I HN 0.237 nan 8.210 nan 0.000 0.419 9 I N 0.534 120.964 120.570 -0.234 0.000 2.252 9 I HA -0.204 3.967 4.170 0.002 0.000 0.245 9 I C 2.538 178.573 176.117 -0.138 0.000 1.102 9 I CA 1.475 62.670 61.300 -0.175 0.000 1.385 9 I CB -1.291 36.638 38.000 -0.119 0.000 1.064 9 I HN 0.261 nan 8.210 nan 0.000 0.414 10 E N 1.099 121.223 120.200 -0.127 0.000 2.153 10 E HA -0.192 4.159 4.350 0.002 0.000 0.194 10 E C 2.139 178.661 176.600 -0.130 0.000 0.988 10 E CA 0.923 57.259 56.400 -0.106 0.000 0.811 10 E CB -0.234 29.412 29.700 -0.089 0.000 0.746 10 E HN 0.473 nan 8.360 nan 0.000 0.466 11 K N 0.337 120.627 120.400 -0.184 0.000 2.097 11 K HA -0.015 4.306 4.320 0.002 0.000 0.205 11 K C 2.213 178.720 176.600 -0.156 0.000 1.050 11 K CA 0.684 56.849 56.287 -0.202 0.000 0.938 11 K CB -0.058 32.260 32.500 -0.302 0.000 0.718 11 K HN 0.071 nan 8.250 nan 0.000 0.442 12 L N 0.074 121.208 121.223 -0.148 0.000 2.240 12 L HA -0.039 4.302 4.340 0.002 0.000 0.211 12 L C 2.430 179.261 176.870 -0.065 0.000 1.106 12 L CA 0.595 55.378 54.840 -0.095 0.000 0.793 12 L CB -0.223 41.785 42.059 -0.085 0.000 0.927 12 L HN 0.109 nan 8.230 nan 0.000 0.446 13 R N 0.822 121.280 120.500 -0.071 0.000 2.152 13 R HA -0.162 4.179 4.340 0.002 0.000 0.232 13 R C 1.905 178.178 176.300 -0.045 0.000 1.117 13 R CA 1.313 57.384 56.100 -0.047 0.000 0.981 13 R CB -0.003 30.270 30.300 -0.046 0.000 0.870 13 R HN 0.413 nan 8.270 nan 0.000 0.451 14 E N 0.175 120.339 120.200 -0.060 0.000 2.076 14 E HA -0.113 4.238 4.350 0.002 0.000 0.190 14 E C 1.988 178.555 176.600 -0.055 0.000 0.979 14 E CA 1.182 57.548 56.400 -0.057 0.000 0.807 14 E CB -0.031 29.627 29.700 -0.069 0.000 0.761 14 E HN 0.326 nan 8.360 nan 0.000 0.454 15 L N 0.532 121.718 121.223 -0.063 0.000 2.056 15 L HA -0.098 4.243 4.340 0.002 0.000 0.207 15 L C 1.410 178.255 176.870 -0.042 0.000 1.078 15 L CA 1.057 55.861 54.840 -0.060 0.000 0.749 15 L CB -0.233 41.785 42.059 -0.068 0.000 0.901 15 L HN 0.075 nan 8.230 nan 0.000 0.433 16 K N -1.559 118.827 120.400 -0.024 0.000 3.571 16 K HA -0.248 4.073 4.320 0.002 0.000 0.275 16 K C 0.099 176.708 176.600 0.015 0.000 1.034 16 K CA 1.608 57.894 56.287 -0.002 0.000 1.116 16 K CB -1.169 31.330 32.500 -0.002 0.000 1.386 16 K HN 0.232 nan 8.250 nan 0.000 0.466 17 I N 0.571 121.140 120.570 -0.002 0.000 2.569 17 I HA 0.308 4.480 4.170 0.002 0.000 0.290 17 I C -1.364 174.780 176.117 0.045 0.000 1.088 17 I CA -0.788 60.523 61.300 0.018 0.000 1.047 17 I CB 2.319 40.287 38.000 -0.053 0.000 1.237 17 I HN -0.117 nan 8.210 nan 0.000 0.421 18 V N 9.051 129.033 119.914 0.114 0.000 2.444 18 V HA 0.532 4.653 4.120 0.002 0.000 0.294 18 V C -2.361 173.839 176.094 0.178 0.000 1.022 18 V CA -1.652 60.726 62.300 0.129 0.000 0.850 18 V CB 1.588 33.473 31.823 0.102 0.000 0.992 18 V HN 0.624 nan 8.190 nan 0.000 0.426 19 P HA 0.195 nan 4.420 nan 0.000 0.276 19 P C -0.614 176.659 177.300 -0.044 0.000 1.243 19 P CA -0.032 63.102 63.100 0.056 0.000 0.768 19 P CB 0.782 32.584 31.700 0.170 0.000 0.856 20 V N 6.328 126.157 119.914 -0.141 0.000 2.311 20 V HA 0.294 4.415 4.120 0.002 0.000 0.275 20 V C 0.398 176.427 176.094 -0.109 0.000 1.022 20 V CA -0.278 61.967 62.300 -0.092 0.000 0.830 20 V CB 0.325 32.105 31.823 -0.071 0.000 1.012 20 V HN 0.405 nan 8.190 nan 0.000 0.452 21 I N 4.070 124.601 120.570 -0.065 0.000 2.377 21 I HA 0.699 4.870 4.170 0.002 0.000 0.293 21 I C 0.415 176.512 176.117 -0.034 0.000 0.987 21 I CA -0.362 60.906 61.300 -0.053 0.000 1.185 21 I CB 1.774 39.757 38.000 -0.029 0.000 1.341 21 I HN 0.599 nan 8.210 nan 0.000 0.455 22 A N 7.971 130.773 122.820 -0.031 0.000 2.293 22 A HA 0.682 5.004 4.320 0.002 0.000 0.312 22 A C -0.679 176.894 177.584 -0.018 0.000 1.309 22 A CA -0.453 51.570 52.037 -0.023 0.000 0.839 22 A CB 0.411 19.399 19.000 -0.018 0.000 1.155 22 A HN 0.648 nan 8.150 nan 0.000 0.501 23 L N 1.951 123.159 121.223 -0.025 0.000 2.322 23 L HA 0.360 4.701 4.340 0.002 0.000 0.279 23 L C 0.007 176.862 176.870 -0.024 0.000 1.036 23 L CA -0.579 54.250 54.840 -0.018 0.000 0.807 23 L CB 1.850 43.893 42.059 -0.026 0.000 1.226 23 L HN 0.695 nan 8.230 nan 0.000 0.433 24 D N 0.490 120.883 120.400 -0.012 0.000 2.338 24 D HA 0.008 4.650 4.640 0.002 0.000 0.208 24 D C 0.315 176.604 176.300 -0.018 0.000 0.997 24 D CA 0.833 54.823 54.000 -0.016 0.000 0.880 24 D CB 0.295 41.090 40.800 -0.009 0.000 0.980 24 D HN 0.328 nan 8.370 nan 0.000 0.509 25 N N -0.141 118.554 118.700 -0.008 0.000 2.483 25 N HA 0.375 5.116 4.740 0.002 0.000 0.267 25 N C 0.488 175.990 175.510 -0.013 0.000 0.998 25 N CA -0.297 52.749 53.050 -0.007 0.000 0.918 25 N CB 1.575 40.067 38.487 0.009 0.000 1.215 25 N HN -0.140 nan 8.380 nan 0.000 0.500 26 A N 3.064 125.865 122.820 -0.031 0.000 1.917 26 A HA -0.192 4.129 4.320 0.002 0.000 0.219 26 A C 1.435 178.995 177.584 -0.040 0.000 1.182 26 A CA 1.745 53.755 52.037 -0.046 0.000 0.633 26 A CB -0.449 18.516 19.000 -0.058 0.000 0.819 26 A HN 0.786 nan 8.150 nan 0.000 0.448 27 D N 0.303 120.688 120.400 -0.026 0.000 2.221 27 D HA -0.125 4.516 4.640 0.002 0.000 0.204 27 D C 0.912 177.201 176.300 -0.018 0.000 0.982 27 D CA 1.205 55.191 54.000 -0.024 0.000 0.857 27 D CB -0.445 40.351 40.800 -0.007 0.000 0.934 27 D HN 0.409 nan 8.370 nan 0.000 0.475 28 D N 0.344 120.752 120.400 0.013 0.000 2.351 28 D HA -0.113 4.528 4.640 0.002 0.000 0.216 28 D C 1.941 178.204 176.300 -0.062 0.000 0.968 28 D CA 0.058 54.087 54.000 0.049 0.000 0.899 28 D CB -0.081 40.798 40.800 0.133 0.000 0.907 28 D HN 0.224 nan 8.370 nan 0.000 0.514 29 I N 0.134 120.648 120.570 -0.094 0.000 2.493 29 I HA -0.214 3.957 4.170 0.002 0.000 0.254 29 I C 2.162 178.141 176.117 -0.230 0.000 1.160 29 I CA 0.697 61.906 61.300 -0.152 0.000 1.445 29 I CB -0.014 37.903 38.000 -0.139 0.000 1.086 29 I HN -0.119 nan 8.210 nan 0.000 0.433 30 L N 1.096 122.194 121.223 -0.209 0.000 2.072 30 L HA 0.083 4.424 4.340 0.002 0.000 0.205 30 L C -0.147 176.529 176.870 -0.323 0.000 1.079 30 L CA 1.508 56.207 54.840 -0.236 0.000 0.752 30 L CB -2.908 39.053 42.059 -0.163 0.000 0.906 30 L HN 0.322 nan 8.230 nan 0.000 0.436 31 P HA -0.094 nan 4.420 nan 0.000 0.220 31 P C 2.014 178.720 177.300 -0.990 0.000 1.152 31 P CA 0.860 63.501 63.100 -0.766 0.000 0.812 31 P CB 0.053 31.187 31.700 -0.943 0.000 0.792 32 L N 0.660 121.390 121.223 -0.822 0.000 2.005 32 L HA -0.018 4.323 4.340 0.002 0.000 0.207 32 L C 2.494 179.194 176.870 -0.285 0.000 1.072 32 L CA 2.066 56.600 54.840 -0.510 0.000 0.744 32 L CB -1.745 40.160 42.059 -0.257 0.000 0.895 32 L HN -0.107 nan 8.230 nan 0.000 0.433 33 A N -0.913 121.734 122.820 -0.288 0.000 1.978 33 A HA -0.234 4.088 4.320 0.002 0.000 0.220 33 A C 1.984 179.487 177.584 -0.135 0.000 1.170 33 A CA 1.902 53.772 52.037 -0.278 0.000 0.636 33 A CB -0.796 17.844 19.000 -0.599 0.000 0.810 33 A HN 0.550 nan 8.150 nan 0.000 0.448 34 D N -0.406 119.871 120.400 -0.205 0.000 2.078 34 D HA -0.106 4.536 4.640 0.002 0.000 0.193 34 D C 2.111 178.356 176.300 -0.092 0.000 0.990 34 D CA 2.041 55.955 54.000 -0.143 0.000 0.827 34 D CB -0.840 39.835 40.800 -0.209 0.000 0.975 34 D HN 0.396 nan 8.370 nan 0.000 0.451 35 T N 1.641 116.108 114.554 -0.146 0.000 2.665 35 T HA -0.133 4.219 4.350 0.002 0.000 0.268 35 T C 2.286 176.998 174.700 0.020 0.000 1.035 35 T CA 0.824 62.897 62.100 -0.045 0.000 1.151 35 T CB -0.453 68.403 68.868 -0.020 0.000 0.862 35 T HN 0.109 nan 8.240 nan 0.000 0.438 36 L N 0.748 121.998 121.223 0.044 0.000 2.046 36 L HA -0.082 4.259 4.340 0.002 0.000 0.208 36 L C 3.049 179.978 176.870 0.098 0.000 1.077 36 L CA 1.319 56.218 54.840 0.099 0.000 0.747 36 L CB -0.688 41.483 42.059 0.186 0.000 0.896 36 L HN 0.249 nan 8.230 nan 0.000 0.432 37 A N 0.281 123.187 122.820 0.144 0.000 2.015 37 A HA -0.158 4.163 4.320 0.002 0.000 0.219 37 A C 2.587 180.204 177.584 0.055 0.000 1.163 37 A CA 1.934 54.051 52.037 0.132 0.000 0.646 37 A CB -0.574 18.558 19.000 0.221 0.000 0.806 37 A HN 0.365 nan 8.150 nan 0.000 0.448 38 K N -0.020 120.401 120.400 0.036 0.000 2.155 38 K HA -0.012 4.309 4.320 0.002 0.000 0.203 38 K C 1.342 177.951 176.600 0.015 0.000 1.052 38 K CA 1.322 57.621 56.287 0.021 0.000 0.948 38 K CB -0.702 31.808 32.500 0.016 0.000 0.728 38 K HN 0.555 nan 8.250 nan 0.000 0.448 39 N N -0.486 118.222 118.700 0.014 0.000 2.314 39 N HA 0.131 4.872 4.740 0.002 0.000 0.200 39 N C 0.881 176.378 175.510 -0.021 0.000 1.135 39 N CA 0.833 53.883 53.050 -0.000 0.000 0.835 39 N CB 1.033 39.522 38.487 0.003 0.000 0.989 39 N HN 0.615 nan 8.380 nan 0.000 0.478 40 G N 0.360 109.147 108.800 -0.021 0.000 2.179 40 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 40 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 40 G C -0.065 174.797 174.900 -0.064 0.000 0.990 40 G CA -0.443 44.633 45.100 -0.041 0.000 0.646 40 G HN 0.281 nan 8.290 nan 0.000 0.517 41 L N 2.537 123.723 121.223 -0.061 0.000 2.387 41 L HA 0.454 4.795 4.340 0.002 0.000 0.259 41 L C 0.272 177.053 176.870 -0.149 0.000 1.050 41 L CA -0.375 54.410 54.840 -0.092 0.000 0.922 41 L CB 1.566 43.583 42.059 -0.069 0.000 1.280 41 L HN 0.094 nan 8.230 nan 0.000 0.449 42 S N 2.314 117.838 115.700 -0.293 0.000 4.087 42 S HA 0.335 4.806 4.470 0.002 0.000 0.213 42 S C -0.264 173.637 174.600 -1.165 0.000 1.415 42 S CA -0.129 57.608 58.200 -0.772 0.000 0.893 42 S CB 0.118 62.995 63.200 -0.539 0.000 1.529 42 S HN 0.376 nan 8.310 nan 0.000 0.457 43 V N 1.240 120.626 119.914 -0.879 0.000 3.036 43 V HA 0.829 4.950 4.120 0.002 0.000 0.288 43 V C -1.680 174.451 176.094 0.062 0.000 1.407 43 V CA -0.363 61.706 62.300 -0.386 0.000 0.983 43 V CB 1.815 33.544 31.823 -0.156 0.000 1.128 43 V HN 0.567 nan 8.190 nan 0.000 0.439 44 A N 4.201 127.154 122.820 0.221 0.000 2.606 44 A HA 0.863 5.184 4.320 0.002 0.000 0.293 44 A C -1.154 176.483 177.584 0.088 0.000 1.082 44 A CA -0.400 51.756 52.037 0.198 0.000 0.685 44 A CB 2.045 21.214 19.000 0.282 0.000 1.284 44 A HN 1.034 nan 8.150 nan 0.000 0.408 45 E N 1.773 121.989 120.200 0.027 0.000 2.141 45 E HA 0.523 4.874 4.350 0.002 0.000 0.259 45 E C -1.389 175.197 176.600 -0.024 0.000 0.883 45 E CA -0.343 56.028 56.400 -0.048 0.000 0.744 45 E CB 0.579 30.237 29.700 -0.070 0.000 1.150 45 E HN 0.543 nan 8.360 nan 0.000 0.420 46 I N 3.750 124.318 120.570 -0.004 0.000 2.312 46 I HA 0.078 4.250 4.170 0.002 0.000 0.291 46 I C 0.728 176.891 176.117 0.076 0.000 1.031 46 I CA -0.192 61.121 61.300 0.023 0.000 1.293 46 I CB 1.541 39.555 38.000 0.024 0.000 1.403 46 I HN 0.402 nan 8.210 nan 0.000 0.484 47 T N 5.660 120.242 114.554 0.046 0.000 2.884 47 T HA 0.170 4.521 4.350 0.002 0.000 0.298 47 T C 0.697 175.497 174.700 0.167 0.000 0.998 47 T CA -0.017 62.138 62.100 0.091 0.000 1.124 47 T CB 0.261 69.142 68.868 0.021 0.000 0.931 47 T HN 0.314 nan 8.240 nan 0.000 0.531 48 F N 3.250 123.164 119.950 -0.060 0.000 2.804 48 F HA 0.272 4.800 4.527 0.002 0.000 0.303 48 F C 2.211 177.988 175.800 -0.039 0.000 1.154 48 F CA -0.187 57.787 58.000 -0.044 0.000 1.401 48 F CB -0.437 38.539 39.000 -0.039 0.000 1.106 48 F HN 0.586 nan 8.300 nan 0.000 0.568 49 R N 0.615 121.176 120.500 0.101 0.000 2.189 49 R HA 0.020 4.362 4.340 0.002 0.000 0.223 49 R C 0.866 177.170 176.300 0.007 0.000 1.092 49 R CA 1.036 57.160 56.100 0.041 0.000 0.989 49 R CB -0.209 30.102 30.300 0.018 0.000 0.876 49 R HN 0.277 nan 8.270 nan 0.000 0.457 50 S N 0.377 116.066 115.700 -0.019 0.000 2.462 50 S HA 0.160 4.631 4.470 0.002 0.000 0.294 50 S C 0.466 175.009 174.600 -0.095 0.000 1.144 50 S CA -0.729 57.441 58.200 -0.049 0.000 1.088 50 S CB 1.592 64.760 63.200 -0.053 0.000 1.009 50 S HN 0.224 nan 8.310 nan 0.000 0.484 51 E N 2.408 122.560 120.200 -0.080 0.000 2.209 51 E HA -0.047 4.305 4.350 0.002 0.000 0.196 51 E C 1.430 177.944 176.600 -0.142 0.000 0.993 51 E CA 1.789 58.130 56.400 -0.098 0.000 0.819 51 E CB -0.073 29.590 29.700 -0.060 0.000 0.745 51 E HN 0.756 nan 8.360 nan 0.000 0.477 52 A N -0.571 122.171 122.820 -0.131 0.000 2.411 52 A HA 0.512 4.834 4.320 0.002 0.000 0.251 52 A C 1.792 179.265 177.584 -0.186 0.000 1.317 52 A CA 0.665 52.621 52.037 -0.136 0.000 0.904 52 A CB -0.367 18.580 19.000 -0.088 0.000 0.993 52 A HN 0.289 nan 8.150 nan 0.000 0.504 53 A N 0.162 122.804 122.820 -0.295 0.000 1.898 53 A HA 0.160 4.481 4.320 0.002 0.000 0.216 53 A C 2.416 179.768 177.584 -0.387 0.000 1.181 53 A CA 1.785 53.594 52.037 -0.380 0.000 0.620 53 A CB -0.768 17.863 19.000 -0.614 0.000 0.819 53 A HN 1.015 nan 8.150 nan 0.000 0.442 54 A N 0.075 122.617 122.820 -0.464 0.000 1.877 54 A HA -0.184 4.137 4.320 0.002 0.000 0.216 54 A C 1.797 179.304 177.584 -0.129 0.000 1.186 54 A CA 1.819 53.701 52.037 -0.258 0.000 0.620 54 A CB -0.614 18.267 19.000 -0.198 0.000 0.822 54 A HN 0.468 nan 8.150 nan 0.000 0.443 55 D N 0.158 120.483 120.400 -0.124 0.000 2.144 55 D HA -0.088 4.553 4.640 0.002 0.000 0.199 55 D C 2.225 178.478 176.300 -0.079 0.000 0.984 55 D CA 1.488 55.439 54.000 -0.083 0.000 0.834 55 D CB -0.418 40.336 40.800 -0.077 0.000 0.955 55 D HN 0.431 nan 8.370 nan 0.000 0.465 56 A N 0.765 123.527 122.820 -0.096 0.000 1.908 56 A HA -0.155 4.167 4.320 0.002 0.000 0.218 56 A C 2.375 179.914 177.584 -0.074 0.000 1.181 56 A CA 0.947 52.932 52.037 -0.087 0.000 0.627 56 A CB -0.662 18.284 19.000 -0.090 0.000 0.818 56 A HN 0.189 nan 8.150 nan 0.000 0.445 57 I N -1.268 119.269 120.570 -0.055 0.000 2.202 57 I HA -0.216 3.956 4.170 0.002 0.000 0.242 57 I C 2.680 178.789 176.117 -0.013 0.000 1.091 57 I CA 1.595 62.887 61.300 -0.013 0.000 1.368 57 I CB -0.282 37.743 38.000 0.041 0.000 1.058 57 I HN 0.362 nan 8.210 nan 0.000 0.410 58 R N 1.087 121.575 120.500 -0.019 0.000 2.083 58 R HA -0.229 4.112 4.340 0.002 0.000 0.237 58 R C 2.522 178.803 176.300 -0.032 0.000 1.137 58 R CA 2.166 58.255 56.100 -0.018 0.000 0.951 58 R CB -0.654 29.633 30.300 -0.022 0.000 0.851 58 R HN 0.337 nan 8.270 nan 0.000 0.434 59 L N 0.667 121.861 121.223 -0.048 0.000 2.012 59 L HA -0.119 4.222 4.340 0.002 0.000 0.210 59 L C 2.488 179.312 176.870 -0.077 0.000 1.073 59 L CA 2.289 57.093 54.840 -0.060 0.000 0.748 59 L CB -1.801 40.216 42.059 -0.070 0.000 0.891 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 L N -0.493 120.671 121.223 -0.099 0.000 2.083 60 L HA -0.136 4.206 4.340 0.002 0.000 0.209 60 L C 2.728 179.542 176.870 -0.094 0.000 1.083 60 L CA 2.541 57.291 54.840 -0.150 0.000 0.752 60 L CB -0.905 41.027 42.059 -0.212 0.000 0.899 60 L HN 0.582 nan 8.230 nan 0.000 0.433 61 R N 0.371 120.852 120.500 -0.032 0.000 2.081 61 R HA -0.053 4.288 4.340 0.002 0.000 0.235 61 R C 2.133 178.435 176.300 0.003 0.000 1.131 61 R CA 1.764 57.872 56.100 0.013 0.000 0.960 61 R CB -1.023 29.295 30.300 0.031 0.000 0.856 61 R HN 0.504 nan 8.270 nan 0.000 0.436 62 A N 0.723 123.534 122.820 -0.015 0.000 1.877 62 A HA -0.189 4.132 4.320 0.002 0.000 0.216 62 A C 2.184 179.756 177.584 -0.020 0.000 1.186 62 A CA 1.727 53.755 52.037 -0.016 0.000 0.620 62 A CB -0.886 18.099 19.000 -0.024 0.000 0.822 62 A HN 0.553 nan 8.150 nan 0.000 0.443 63 N N 0.115 118.791 118.700 -0.041 0.000 2.142 63 N HA -0.099 4.642 4.740 0.002 0.000 0.186 63 N C 0.034 175.525 175.510 -0.031 0.000 1.023 63 N CA 0.842 53.863 53.050 -0.048 0.000 0.852 63 N CB 0.018 38.455 38.487 -0.083 0.000 0.998 63 N HN 0.532 nan 8.380 nan 0.000 0.424 64 R N 0.698 121.181 120.500 -0.028 0.000 2.513 64 R HA 0.302 4.644 4.340 0.002 0.000 0.283 64 R C -2.099 174.256 176.300 0.092 0.000 1.535 64 R CA -1.408 54.712 56.100 0.034 0.000 1.315 64 R CB 1.606 31.932 30.300 0.043 0.000 1.163 64 R HN 0.122 nan 8.270 nan 0.000 0.573 65 P HA -0.180 nan 4.420 nan 0.000 0.228 65 P C 0.192 177.568 177.300 0.127 0.000 1.151 65 P CA 1.264 64.415 63.100 0.085 0.000 0.770 65 P CB 0.296 32.027 31.700 0.052 0.000 0.786 66 D N -2.117 118.378 120.400 0.158 0.000 2.398 66 D HA -0.012 4.629 4.640 0.002 0.000 0.210 66 D C 0.343 176.769 176.300 0.209 0.000 1.094 66 D CA -0.682 53.422 54.000 0.173 0.000 0.839 66 D CB -0.658 40.218 40.800 0.127 0.000 0.963 66 D HN 0.032 nan 8.370 nan 0.000 0.506 67 F N 1.339 121.334 119.950 0.074 0.000 2.506 67 F HA 0.221 4.749 4.527 0.002 0.000 0.351 67 F C 0.220 176.084 175.800 0.108 0.000 1.136 67 F CA -0.580 57.461 58.000 0.068 0.000 1.298 67 F CB 0.801 39.827 39.000 0.044 0.000 1.145 67 F HN -0.147 nan 8.300 nan 0.000 0.593 68 L N 6.856 128.048 121.223 -0.051 0.000 2.260 68 L HA 0.468 4.809 4.340 0.002 0.000 0.289 68 L C -0.938 176.076 176.870 0.240 0.000 1.057 68 L CA -0.060 54.848 54.840 0.113 0.000 0.811 68 L CB -0.012 42.045 42.059 -0.003 0.000 1.184 68 L HN 0.365 nan 8.230 nan 0.000 0.429 69 I N 5.052 125.800 120.570 0.296 0.000 2.433 69 I HA 0.672 4.843 4.170 0.002 0.000 0.292 69 I C -0.153 175.964 176.117 0.001 0.000 1.001 69 I CA -0.706 60.719 61.300 0.208 0.000 1.119 69 I CB 1.863 39.987 38.000 0.207 0.000 1.289 69 I HN 0.729 nan 8.210 nan 0.000 0.438 70 A N 4.599 127.269 122.820 -0.249 0.000 2.330 70 A HA 0.867 5.188 4.320 0.002 0.000 0.327 70 A C -0.306 177.087 177.584 -0.319 0.000 1.155 70 A CA -0.620 50.990 52.037 -0.712 0.000 0.803 70 A CB 1.333 19.630 19.000 -1.172 0.000 1.208 70 A HN 0.798 nan 8.150 nan 0.000 0.477 71 A N 1.861 124.510 122.820 -0.284 0.000 2.276 71 A HA 0.665 4.987 4.320 0.002 0.000 0.300 71 A C 0.591 178.036 177.584 -0.232 0.000 1.235 71 A CA 0.284 52.264 52.037 -0.094 0.000 0.867 71 A CB 0.045 18.994 19.000 -0.086 0.000 1.137 71 A HN 1.580 nan 8.150 nan 0.000 0.527 72 G N 0.169 108.900 108.800 -0.114 0.000 2.597 72 G HA2 0.524 4.485 3.960 0.002 0.000 0.317 72 G HA3 0.524 4.485 3.960 0.002 0.000 0.317 72 G C 0.150 174.970 174.900 -0.133 0.000 1.230 72 G CA 0.063 45.065 45.100 -0.163 0.000 0.996 72 G HN 1.325 nan 8.290 nan 0.000 0.490 73 T N -1.525 112.930 114.554 -0.166 0.000 3.946 73 T HA -0.210 4.142 4.350 0.002 0.000 0.356 73 T C 0.269 174.874 174.700 -0.159 0.000 0.758 73 T CA 0.638 62.651 62.100 -0.145 0.000 1.911 73 T CB -1.728 67.093 68.868 -0.078 0.000 1.835 73 T HN 0.645 nan 8.240 nan 0.000 0.807 74 V N 1.785 121.548 119.914 -0.251 0.000 2.408 74 V HA 0.287 4.408 4.120 0.002 0.000 0.267 74 V C 1.345 177.334 176.094 -0.176 0.000 1.047 74 V CA -0.123 61.992 62.300 -0.310 0.000 0.937 74 V CB 1.163 32.742 31.823 -0.407 0.000 0.999 74 V HN 0.557 nan 8.190 nan 0.000 0.472 75 L N 3.799 124.950 121.223 -0.119 0.000 2.672 75 L HA 0.234 4.575 4.340 0.002 0.000 0.236 75 L C 1.042 177.883 176.870 -0.048 0.000 1.092 75 L CA 0.291 55.089 54.840 -0.070 0.000 0.887 75 L CB 0.538 42.572 42.059 -0.042 0.000 1.168 75 L HN 0.773 nan 8.230 nan 0.000 0.502 76 T N -4.234 110.294 114.554 -0.044 0.000 2.930 76 T HA 0.641 4.992 4.350 0.002 0.000 0.290 76 T C 0.925 175.615 174.700 -0.017 0.000 1.052 76 T CA -0.061 62.028 62.100 -0.018 0.000 1.017 76 T CB 2.648 71.518 68.868 0.004 0.000 1.137 76 T HN -0.034 nan 8.240 nan 0.000 0.511 77 A N 0.817 123.636 122.820 -0.002 0.000 1.902 77 A HA -0.048 4.273 4.320 0.002 0.000 0.217 77 A C 2.196 179.790 177.584 0.018 0.000 1.181 77 A CA 1.362 53.403 52.037 0.007 0.000 0.623 77 A CB -0.967 18.039 19.000 0.011 0.000 0.818 77 A HN 0.925 nan 8.150 nan 0.000 0.443 78 E N 0.072 120.286 120.200 0.024 0.000 2.114 78 E HA -0.283 4.069 4.350 0.002 0.000 0.199 78 E C 2.176 178.815 176.600 0.065 0.000 1.008 78 E CA 1.817 58.241 56.400 0.041 0.000 0.810 78 E CB -0.420 29.307 29.700 0.045 0.000 0.739 78 E HN 0.816 nan 8.360 nan 0.000 0.456 79 Q N 0.234 120.067 119.800 0.054 0.000 2.084 79 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 79 Q C 2.452 178.430 176.000 -0.036 0.000 0.978 79 Q CA 1.291 57.116 55.803 0.037 0.000 0.844 79 Q CB -0.140 28.531 28.738 -0.112 0.000 0.898 79 Q HN 0.103 nan 8.270 nan 0.000 0.426 80 V N 0.334 120.235 119.914 -0.021 0.000 2.287 80 V HA -0.251 3.870 4.120 0.002 0.000 0.248 80 V C 2.234 178.395 176.094 0.110 0.000 1.053 80 V CA 1.587 63.928 62.300 0.067 0.000 1.027 80 V CB -0.471 31.398 31.823 0.075 0.000 0.646 80 V HN 0.202 nan 8.190 nan 0.000 0.447 81 V N -0.509 119.438 119.914 0.054 0.000 2.343 81 V HA -0.229 3.893 4.120 0.002 0.000 0.247 81 V C 2.328 178.437 176.094 0.024 0.000 1.051 81 V CA 2.039 64.349 62.300 0.015 0.000 1.036 81 V CB -0.552 31.277 31.823 0.010 0.000 0.654 81 V HN 0.493 nan 8.190 nan 0.000 0.451 82 L N 0.676 121.949 121.223 0.084 0.000 2.109 82 L HA 0.025 4.366 4.340 0.002 0.000 0.207 82 L C 2.439 179.417 176.870 0.180 0.000 1.086 82 L CA 2.146 57.060 54.840 0.124 0.000 0.760 82 L CB -0.929 41.238 42.059 0.180 0.000 0.910 82 L HN 0.217 nan 8.230 nan 0.000 0.437 83 A N -0.728 122.244 122.820 0.253 0.000 1.933 83 A HA -0.262 4.059 4.320 0.002 0.000 0.218 83 A C 2.455 180.163 177.584 0.206 0.000 1.175 83 A CA 1.993 54.220 52.037 0.317 0.000 0.628 83 A CB -0.535 18.598 19.000 0.221 0.000 0.814 83 A HN 0.470 nan 8.150 nan 0.000 0.444 84 K N 0.141 120.522 120.400 -0.031 0.000 2.062 84 K HA -0.119 4.202 4.320 0.002 0.000 0.205 84 K C 2.311 178.793 176.600 -0.197 0.000 1.051 84 K CA 1.565 57.588 56.287 -0.441 0.000 0.941 84 K CB -0.163 31.827 32.500 -0.850 0.000 0.719 84 K HN 0.613 nan 8.250 nan 0.000 0.440 85 S N -0.422 115.216 115.700 -0.104 0.000 2.447 85 S HA -0.045 4.426 4.470 0.002 0.000 0.233 85 S C 1.855 176.444 174.600 -0.018 0.000 1.006 85 S CA 1.292 59.456 58.200 -0.060 0.000 0.957 85 S CB 0.010 63.185 63.200 -0.041 0.000 0.773 85 S HN 0.148 nan 8.310 nan 0.000 0.507 86 S N 0.807 116.520 115.700 0.021 0.000 2.453 86 S HA 0.344 4.816 4.470 0.002 0.000 0.231 86 S C 1.495 176.119 174.600 0.041 0.000 1.005 86 S CA 0.746 58.968 58.200 0.037 0.000 0.949 86 S CB -0.255 62.987 63.200 0.070 0.000 0.774 86 S HN 1.133 nan 8.310 nan 0.000 0.510 87 G N 0.606 109.436 108.800 0.050 0.000 2.159 87 G HA2 -0.009 3.952 3.960 0.002 0.000 0.170 87 G HA3 -0.009 3.952 3.960 0.002 0.000 0.170 87 G C 0.063 175.045 174.900 0.136 0.000 1.007 87 G CA -0.248 44.892 45.100 0.067 0.000 0.672 87 G HN 0.737 nan 8.290 nan 0.000 0.507 88 A N 0.013 122.952 122.820 0.199 0.000 2.386 88 A HA 0.578 4.899 4.320 0.002 0.000 0.248 88 A C 1.140 178.943 177.584 0.364 0.000 1.082 88 A CA 0.748 52.937 52.037 0.254 0.000 0.789 88 A CB 0.381 19.536 19.000 0.259 0.000 1.025 88 A HN 0.167 nan 8.150 nan 0.000 0.490 89 D N -0.503 120.102 120.400 0.341 0.000 2.240 89 D HA 0.175 4.816 4.640 0.002 0.000 0.206 89 D C -0.078 176.526 176.300 0.507 0.000 0.963 89 D CA 1.515 55.785 54.000 0.451 0.000 0.863 89 D CB 0.107 41.209 40.800 0.504 0.000 0.973 89 D HN 0.543 nan 8.370 nan 0.000 0.501 90 F N -1.365 118.588 119.950 0.004 0.000 2.741 90 F HA 0.522 5.050 4.527 0.002 0.000 0.313 90 F C -1.461 174.128 175.800 -0.353 0.000 1.153 90 F CA -1.470 56.366 58.000 -0.275 0.000 0.931 90 F CB 0.871 39.778 39.000 -0.155 0.000 1.335 90 F HN -0.409 nan 8.300 nan 0.000 0.460 91 V N 2.210 121.859 119.914 -0.441 0.000 2.483 91 V HA 0.754 4.875 4.120 0.002 0.000 0.295 91 V C -0.688 175.255 176.094 -0.251 0.000 1.035 91 V CA -0.805 61.234 62.300 -0.435 0.000 0.896 91 V CB 1.601 33.141 31.823 -0.471 0.000 0.986 91 V HN 0.757 nan 8.190 nan 0.000 0.447 92 V N 3.518 123.270 119.914 -0.271 0.000 2.588 92 V HA 0.702 4.823 4.120 0.002 0.000 0.304 92 V C 0.041 176.024 176.094 -0.185 0.000 1.042 92 V CA -0.458 61.742 62.300 -0.167 0.000 0.877 92 V CB 2.173 33.896 31.823 -0.167 0.000 0.996 92 V HN 1.024 nan 8.190 nan 0.000 0.425 93 T N 1.776 116.241 114.554 -0.150 0.000 2.908 93 T HA 0.565 4.916 4.350 0.002 0.000 0.290 93 T C -2.001 172.589 174.700 -0.184 0.000 1.034 93 T CA -2.017 59.985 62.100 -0.162 0.000 1.010 93 T CB 2.596 71.391 68.868 -0.121 0.000 1.068 93 T HN 0.424 nan 8.240 nan 0.000 0.481 94 P HA 0.207 nan 4.420 nan 0.000 0.224 94 P C 0.790 178.040 177.300 -0.082 0.000 1.157 94 P CA 0.611 63.496 63.100 -0.357 0.000 0.799 94 P CB 0.035 31.454 31.700 -0.469 0.000 0.809 95 G N -0.581 108.193 108.800 -0.044 0.000 3.176 95 G HA2 0.592 4.553 3.960 0.002 0.000 0.272 95 G HA3 0.592 4.553 3.960 0.002 0.000 0.272 95 G C -1.902 172.990 174.900 -0.013 0.000 1.349 95 G CA -0.589 44.516 45.100 0.009 0.000 0.953 95 G HN 0.151 nan 8.290 nan 0.000 0.559 96 L N 1.295 122.516 121.223 -0.004 0.000 2.345 96 L HA 0.462 4.803 4.340 0.002 0.000 0.274 96 L C -0.965 175.899 176.870 -0.010 0.000 0.999 96 L CA -0.879 53.955 54.840 -0.010 0.000 0.849 96 L CB 1.308 43.364 42.059 -0.004 0.000 1.220 96 L HN 0.422 nan 8.230 nan 0.000 0.422 97 N N 6.180 124.870 118.700 -0.017 0.000 2.485 97 N HA 0.332 5.074 4.740 0.002 0.000 0.243 97 N C -1.991 173.512 175.510 -0.012 0.000 0.987 97 N CA -2.180 50.862 53.050 -0.013 0.000 0.940 97 N CB 1.770 40.246 38.487 -0.018 0.000 1.122 97 N HN 0.285 nan 8.380 nan 0.000 0.509 98 P HA -0.210 nan 4.420 nan 0.000 0.217 98 P C 1.104 178.402 177.300 -0.002 0.000 1.151 98 P CA 1.383 64.481 63.100 -0.003 0.000 0.849 98 P CB 0.396 32.096 31.700 -0.000 0.000 0.787 99 K N -0.479 119.919 120.400 -0.002 0.000 2.148 99 K HA -0.104 4.217 4.320 0.002 0.000 0.204 99 K C 1.832 178.432 176.600 -0.000 0.000 1.050 99 K CA 1.140 57.428 56.287 0.001 0.000 0.942 99 K CB -0.283 32.217 32.500 0.000 0.000 0.724 99 K HN -0.019 nan 8.250 nan 0.000 0.446 100 I N 0.959 121.524 120.570 -0.008 0.000 2.333 100 I HA -0.175 3.996 4.170 0.002 0.000 0.246 100 I C 2.336 178.447 176.117 -0.010 0.000 1.106 100 I CA 0.773 62.065 61.300 -0.013 0.000 1.411 100 I CB -0.855 37.125 38.000 -0.033 0.000 1.082 100 I HN 0.002 nan 8.210 nan 0.000 0.420 101 V N 1.341 121.248 119.914 -0.013 0.000 2.261 101 V HA -0.283 3.838 4.120 0.002 0.000 0.246 101 V C 2.622 178.719 176.094 0.006 0.000 1.047 101 V CA 1.930 64.224 62.300 -0.010 0.000 1.015 101 V CB -0.727 31.089 31.823 -0.011 0.000 0.642 101 V HN 0.297 nan 8.190 nan 0.000 0.446 102 K N 0.346 120.751 120.400 0.008 0.000 2.063 102 K HA -0.207 4.114 4.320 0.002 0.000 0.208 102 K C 1.903 178.518 176.600 0.025 0.000 1.048 102 K CA 1.738 58.034 56.287 0.015 0.000 0.928 102 K CB -0.712 31.794 32.500 0.011 0.000 0.713 102 K HN 0.361 nan 8.250 nan 0.000 0.442 103 L N 0.145 121.384 121.223 0.027 0.000 2.046 103 L HA -0.159 4.182 4.340 0.002 0.000 0.208 103 L C 1.937 178.850 176.870 0.073 0.000 1.077 103 L CA 1.743 56.608 54.840 0.041 0.000 0.747 103 L CB -0.777 41.304 42.059 0.035 0.000 0.896 103 L HN 0.299 nan 8.230 nan 0.000 0.432 104 C N -0.386 118.961 119.300 0.079 0.000 2.429 104 C HA -0.174 4.287 4.460 0.002 0.000 0.277 104 C C 2.695 177.758 174.990 0.122 0.000 1.262 104 C CA 1.041 60.139 59.018 0.135 0.000 1.733 104 C CB -1.083 26.686 27.740 0.048 0.000 2.010 104 C HN 0.629 nan 8.230 nan 0.000 0.483 105 Q N 0.438 120.278 119.800 0.067 0.000 2.124 105 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 105 Q C 1.583 177.618 176.000 0.057 0.000 0.977 105 Q CA 1.404 57.241 55.803 0.057 0.000 0.850 105 Q CB -0.239 28.519 28.738 0.033 0.000 0.901 105 Q HN 0.637 nan 8.270 nan 0.000 0.429 106 D N 0.245 120.675 120.400 0.051 0.000 2.310 106 D HA -0.053 4.588 4.640 0.002 0.000 0.212 106 D C 1.106 177.432 176.300 0.043 0.000 0.965 106 D CA 0.848 54.872 54.000 0.040 0.000 0.879 106 D CB 0.227 41.045 40.800 0.030 0.000 0.921 106 D HN 0.242 nan 8.370 nan 0.000 0.510 107 L N 0.107 121.370 121.223 0.067 0.000 2.741 107 L HA 0.134 4.475 4.340 0.002 0.000 0.237 107 L C 0.248 177.163 176.870 0.075 0.000 1.178 107 L CA -0.303 54.568 54.840 0.051 0.000 0.973 107 L CB -0.326 41.758 42.059 0.041 0.000 1.255 107 L HN -0.111 nan 8.230 nan 0.000 0.498 108 N N 1.075 119.831 118.700 0.094 0.000 2.725 108 N HA -0.293 4.448 4.740 0.002 0.000 0.251 108 N C -0.818 174.814 175.510 0.203 0.000 1.031 108 N CA 0.388 53.502 53.050 0.108 0.000 0.720 108 N CB -0.974 37.551 38.487 0.063 0.000 0.930 108 N HN 0.194 nan 8.380 nan 0.000 0.543 109 F N 0.703 120.669 119.950 0.027 0.000 2.445 109 F HA 0.536 5.064 4.527 0.002 0.000 0.348 109 F C -2.163 173.671 175.800 0.057 0.000 1.125 109 F CA -2.681 55.344 58.000 0.042 0.000 0.983 109 F CB 1.157 40.175 39.000 0.029 0.000 1.198 109 F HN -0.038 nan 8.300 nan 0.000 0.436 110 P HA 0.176 nan 4.420 nan 0.000 0.264 110 P C -0.735 176.488 177.300 -0.127 0.000 1.183 110 P CA 0.458 63.549 63.100 -0.015 0.000 0.763 110 P CB 0.728 32.445 31.700 0.030 0.000 0.807 111 I N 2.126 122.658 120.570 -0.063 0.000 2.619 111 I HA 0.425 4.596 4.170 0.002 0.000 0.292 111 I C -0.773 175.344 176.117 0.000 0.000 1.100 111 I CA -0.478 60.783 61.300 -0.064 0.000 1.043 111 I CB 2.099 40.040 38.000 -0.099 0.000 1.239 111 I HN 0.278 nan 8.210 nan 0.000 0.420 112 T N 5.187 119.771 114.554 0.050 0.000 2.947 112 T HA 0.566 4.917 4.350 0.002 0.000 0.337 112 T C -2.647 172.060 174.700 0.012 0.000 1.139 112 T CA -1.878 60.248 62.100 0.044 0.000 0.992 112 T CB 0.660 69.588 68.868 0.100 0.000 1.043 112 T HN 0.327 nan 8.240 nan 0.000 0.498 113 P HA 0.362 nan 4.420 nan 0.000 0.274 113 P C 0.458 177.762 177.300 0.006 0.000 1.231 113 P CA -0.016 63.074 63.100 -0.016 0.000 0.790 113 P CB 0.826 32.516 31.700 -0.017 0.000 0.951 114 G N 0.673 109.473 108.800 0.000 0.000 2.372 114 G HA2 0.544 4.505 3.960 0.002 0.000 0.283 114 G HA3 0.544 4.505 3.960 0.002 0.000 0.283 114 G C -0.369 174.563 174.900 0.054 0.000 1.177 114 G CA -0.460 44.663 45.100 0.040 0.000 0.842 114 G HN 0.514 nan 8.290 nan 0.000 0.503 115 V N 0.219 120.182 119.914 0.082 0.000 3.078 115 V HA 0.767 4.888 4.120 0.002 0.000 0.311 115 V C -0.267 175.879 176.094 0.086 0.000 1.138 115 V CA -0.903 61.444 62.300 0.080 0.000 1.007 115 V CB 2.380 34.252 31.823 0.082 0.000 1.045 115 V HN 0.784 nan 8.190 nan 0.000 0.432 116 N N 0.468 119.208 118.700 0.067 0.000 2.193 116 N HA 0.191 4.932 4.740 0.002 0.000 0.236 116 N C -0.620 175.002 175.510 0.186 0.000 1.347 116 N CA 0.334 53.428 53.050 0.073 0.000 0.812 116 N CB -0.037 38.328 38.487 -0.203 0.000 1.297 116 N HN 1.087 nan 8.380 nan 0.000 0.499 117 N N -1.399 117.389 118.700 0.147 0.000 2.961 117 N HA 0.539 5.280 4.740 0.002 0.000 0.245 117 N C -3.346 172.219 175.510 0.091 0.000 1.404 117 N CA -1.007 52.116 53.050 0.121 0.000 0.880 117 N CB 1.096 39.631 38.487 0.080 0.000 1.461 117 N HN -0.278 nan 8.380 nan 0.000 0.510 121 I N 1.176 121.686 120.570 -0.100 0.000 2.179 121 I HA -0.223 3.948 4.170 0.002 0.000 0.242 121 I C 2.411 178.402 176.117 -0.210 0.000 1.088 121 I CA 1.796 62.963 61.300 -0.222 0.000 1.357 121 I CB -0.205 37.498 38.000 -0.496 0.000 1.051 121 I HN 0.423 nan 8.210 nan 0.000 0.409 122 E N 0.727 120.829 120.200 -0.163 0.000 2.110 122 E HA -0.213 4.138 4.350 0.002 0.000 0.193 122 E C 2.287 178.868 176.600 -0.032 0.000 0.988 122 E CA 1.302 57.663 56.400 -0.064 0.000 0.804 122 E CB -0.137 29.574 29.700 0.018 0.000 0.745 122 E HN 0.539 nan 8.360 nan 0.000 0.458 123 I N 1.431 121.985 120.570 -0.026 0.000 2.142 123 I HA -0.290 3.881 4.170 0.002 0.000 0.240 123 I C 2.675 178.780 176.117 -0.020 0.000 1.078 123 I CA 1.087 62.379 61.300 -0.014 0.000 1.343 123 I CB -0.424 37.571 38.000 -0.008 0.000 1.046 123 I HN 0.034 nan 8.210 nan 0.000 0.405 124 A N 1.090 123.890 122.820 -0.034 0.000 1.884 124 A HA -0.238 4.084 4.320 0.002 0.000 0.219 124 A C 2.309 179.876 177.584 -0.027 0.000 1.197 124 A CA 1.837 53.856 52.037 -0.031 0.000 0.637 124 A CB -1.131 17.844 19.000 -0.041 0.000 0.827 124 A HN 0.414 nan 8.150 nan 0.000 0.450 125 L N -0.715 120.485 121.223 -0.039 0.000 2.079 125 L HA -0.136 4.205 4.340 0.002 0.000 0.210 125 L C 1.705 178.574 176.870 -0.002 0.000 1.081 125 L CA 1.050 55.879 54.840 -0.020 0.000 0.752 125 L CB -0.624 41.426 42.059 -0.015 0.000 0.896 125 L HN 0.536 nan 8.230 nan 0.000 0.433 129 I N 2.206 122.772 120.570 -0.006 0.000 2.377 129 I HA 0.376 4.548 4.170 0.002 0.000 0.293 129 I C 1.226 177.336 176.117 -0.012 0.000 0.987 129 I CA -0.396 60.898 61.300 -0.009 0.000 1.185 129 I CB 2.178 40.172 38.000 -0.011 0.000 1.341 129 I HN 0.134 nan 8.210 nan 0.000 0.455 130 S N 3.439 119.133 115.700 -0.010 0.000 2.632 130 S HA 0.398 4.869 4.470 0.002 0.000 0.237 130 S C 0.373 174.969 174.600 -0.007 0.000 1.037 130 S CA -0.286 57.908 58.200 -0.008 0.000 1.009 130 S CB 0.688 63.887 63.200 -0.001 0.000 0.974 130 S HN 0.596 nan 8.310 nan 0.000 0.544 131 A N 2.134 124.949 122.820 -0.009 0.000 2.267 131 A HA 0.766 5.087 4.320 0.002 0.000 0.315 131 A C -0.226 177.362 177.584 0.008 0.000 1.297 131 A CA -0.642 51.392 52.037 -0.005 0.000 0.865 131 A CB 1.014 20.000 19.000 -0.024 0.000 1.165 131 A HN 1.070 nan 8.150 nan 0.000 0.513 132 V N 0.211 120.142 119.914 0.029 0.000 2.914 132 V HA 0.687 4.808 4.120 0.002 0.000 0.314 132 V C -0.288 175.861 176.094 0.090 0.000 1.084 132 V CA -1.140 61.191 62.300 0.050 0.000 0.963 132 V CB 1.648 33.503 31.823 0.053 0.000 1.025 132 V HN 0.901 nan 8.190 nan 0.000 0.432 133 K N 2.333 122.789 120.400 0.093 0.000 2.249 133 K HA 0.415 4.737 4.320 0.002 0.000 0.280 133 K C -1.295 175.428 176.600 0.206 0.000 1.033 133 K CA -0.458 55.906 56.287 0.128 0.000 0.946 133 K CB 0.870 33.413 32.500 0.072 0.000 1.005 133 K HN 0.748 nan 8.250 nan 0.000 0.469 134 F N 6.803 126.812 119.950 0.097 0.000 2.361 134 F HA 0.432 4.960 4.527 0.002 0.000 0.364 134 F C -1.620 174.283 175.800 0.171 0.000 1.120 134 F CA -0.889 57.177 58.000 0.110 0.000 1.102 134 F CB 0.349 39.403 39.000 0.090 0.000 1.183 134 F HN 0.525 nan 8.300 nan 0.000 0.476 135 F N 8.671 128.318 119.950 -0.505 0.000 2.628 135 F HA 0.635 5.163 4.527 0.002 0.000 0.309 135 F C -2.894 172.673 175.800 -0.389 0.000 1.108 135 F CA -2.248 55.528 58.000 -0.374 0.000 0.971 135 F CB 1.979 40.880 39.000 -0.165 0.000 1.279 135 F HN 0.245 nan 8.300 nan 0.000 0.441 136 P HA 0.321 nan 4.420 nan 0.000 0.293 136 P C -0.253 176.667 177.300 -0.633 0.000 1.313 136 P CA -0.113 62.197 63.100 -1.316 0.000 0.787 136 P CB 1.518 32.432 31.700 -1.310 0.000 0.910 137 A N 4.697 127.302 122.820 -0.359 0.000 1.849 137 A HA -0.218 4.103 4.320 0.002 0.000 0.217 137 A C 2.037 179.706 177.584 0.142 0.000 1.202 137 A CA 1.507 53.527 52.037 -0.029 0.000 0.629 137 A CB -1.029 18.078 19.000 0.179 0.000 0.834 137 A HN 0.491 nan 8.150 nan 0.000 0.447 138 E N -0.342 119.918 120.200 0.100 0.000 2.031 138 E HA -0.141 4.210 4.350 0.002 0.000 0.193 138 E C 2.316 178.949 176.600 0.054 0.000 0.994 138 E CA 1.325 57.804 56.400 0.132 0.000 0.800 138 E CB -0.679 29.088 29.700 0.112 0.000 0.752 138 E HN 0.563 nan 8.360 nan 0.000 0.447 139 A N 0.823 123.620 122.820 -0.038 0.000 2.178 139 A HA -0.080 4.241 4.320 0.002 0.000 0.218 139 A C 2.143 179.694 177.584 -0.055 0.000 1.157 139 A CA 1.214 53.215 52.037 -0.059 0.000 0.689 139 A CB -0.179 18.758 19.000 -0.106 0.000 0.787 139 A HN 0.090 nan 8.150 nan 0.000 0.465 140 S N -1.837 113.831 115.700 -0.055 0.000 2.575 140 S HA 0.397 4.868 4.470 0.002 0.000 0.215 140 S C 1.252 175.933 174.600 0.135 0.000 0.966 140 S CA 0.661 58.860 58.200 -0.001 0.000 0.911 140 S CB 0.340 63.473 63.200 -0.112 0.000 0.780 140 S HN 1.445 nan 8.310 nan 0.000 0.514 141 G N 0.663 109.542 108.800 0.132 0.000 2.205 141 G HA2 0.095 4.057 3.960 0.002 0.000 0.180 141 G HA3 0.095 4.057 3.960 0.002 0.000 0.180 141 G C 0.661 175.647 174.900 0.143 0.000 1.004 141 G CA -0.119 45.054 45.100 0.123 0.000 0.670 141 G HN 1.012 nan 8.290 nan 0.000 0.496 142 G N -0.628 108.319 108.800 0.246 0.000 2.594 142 G HA2 -0.184 3.777 3.960 0.002 0.000 0.297 142 G HA3 -0.184 3.777 3.960 0.002 0.000 0.297 142 G C 1.321 176.267 174.900 0.077 0.000 1.273 142 G CA 1.622 46.879 45.100 0.261 0.000 0.974 142 G HN 1.259 nan 8.290 nan 0.000 0.552 143 V N 1.935 121.724 119.914 -0.209 0.000 2.392 143 V HA 0.060 4.181 4.120 0.002 0.000 0.249 143 V C 2.706 178.699 176.094 -0.168 0.000 1.059 143 V CA 3.778 65.877 62.300 -0.336 0.000 1.051 143 V CB -1.556 29.995 31.823 -0.454 0.000 0.658 143 V HN 1.259 nan 8.190 nan 0.000 0.455 147 K N 1.836 122.166 120.400 -0.117 0.000 2.097 147 K HA 0.005 4.326 4.320 0.002 0.000 0.206 147 K C 2.015 178.582 176.600 -0.054 0.000 1.049 147 K CA 1.691 57.932 56.287 -0.077 0.000 0.933 147 K CB -0.082 32.373 32.500 -0.074 0.000 0.717 147 K HN 0.424 nan 8.250 nan 0.000 0.442 148 A N 1.148 123.940 122.820 -0.046 0.000 1.930 148 A HA -0.097 4.224 4.320 0.002 0.000 0.217 148 A C 2.041 179.619 177.584 -0.010 0.000 1.175 148 A CA 1.120 53.142 52.037 -0.026 0.000 0.627 148 A CB -0.489 18.504 19.000 -0.012 0.000 0.815 148 A HN 0.151 nan 8.150 nan 0.000 0.443 149 L N -0.633 120.593 121.223 0.006 0.000 2.141 149 L HA -0.088 4.253 4.340 0.002 0.000 0.209 149 L C 2.157 179.089 176.870 0.104 0.000 1.094 149 L CA 0.648 55.545 54.840 0.095 0.000 0.763 149 L CB -0.427 41.690 42.059 0.096 0.000 0.908 149 L HN 0.340 nan 8.230 nan 0.000 0.437 150 L N -0.429 120.812 121.223 0.030 0.000 2.456 150 L HA -0.076 4.265 4.340 0.002 0.000 0.224 150 L C 2.476 179.341 176.870 -0.009 0.000 1.148 150 L CA 0.577 55.432 54.840 0.026 0.000 0.825 150 L CB -0.986 41.070 42.059 -0.005 0.000 0.937 150 L HN 0.293 nan 8.230 nan 0.000 0.450 151 G N 1.527 110.303 108.800 -0.040 0.000 2.524 151 G HA2 -0.187 3.775 3.960 0.002 0.000 0.215 151 G HA3 -0.187 3.775 3.960 0.002 0.000 0.215 151 G C -0.244 174.584 174.900 -0.119 0.000 1.239 151 G CA 0.787 45.845 45.100 -0.070 0.000 0.798 151 G HN 0.330 nan 8.290 nan 0.000 0.557 152 P HA 0.037 nan 4.420 nan 0.000 0.224 152 P C -0.312 176.761 177.300 -0.378 0.000 1.157 152 P CA 0.688 63.556 63.100 -0.388 0.000 0.799 152 P CB 0.112 31.414 31.700 -0.664 0.000 0.809 153 Y N -0.000 120.294 120.300 -0.009 0.000 2.723 153 Y HA 0.549 5.100 4.550 0.002 0.000 0.374 153 Y C 1.712 177.605 175.900 -0.012 0.000 1.062 153 Y CA -0.815 57.281 58.100 -0.006 0.000 1.321 153 Y CB -0.456 38.002 38.460 -0.002 0.000 1.405 153 Y HN -0.061 nan 8.280 nan 0.000 0.583 154 A N -0.265 122.602 122.820 0.078 0.000 2.168 154 A HA -0.105 4.216 4.320 0.002 0.000 0.215 154 A C 1.740 179.349 177.584 0.042 0.000 1.152 154 A CA 1.072 53.133 52.037 0.041 0.000 0.716 154 A CB 0.039 19.044 19.000 0.008 0.000 0.794 154 A HN 0.454 nan 8.150 nan 0.000 0.465 155 Q N -0.724 119.111 119.800 0.058 0.000 2.356 155 Q HA 0.347 4.688 4.340 0.002 0.000 0.205 155 Q C 0.278 176.300 176.000 0.037 0.000 0.901 155 Q CA -0.047 55.780 55.803 0.039 0.000 0.938 155 Q CB -0.090 28.669 28.738 0.036 0.000 1.081 155 Q HN 0.612 nan 8.270 nan 0.000 0.517 156 L N 1.825 123.079 121.223 0.051 0.000 2.514 156 L HA -0.060 4.281 4.340 0.002 0.000 0.280 156 L C 0.038 176.919 176.870 0.018 0.000 1.223 156 L CA 0.652 55.510 54.840 0.030 0.000 0.864 156 L CB 0.440 42.517 42.059 0.030 0.000 1.118 156 L HN 0.196 nan 8.230 nan 0.000 0.494 157 Q N 4.907 124.713 119.800 0.011 0.000 2.347 157 Q HA 0.563 4.904 4.340 0.002 0.000 0.262 157 Q C -0.816 175.196 176.000 0.021 0.000 0.980 157 Q CA -0.299 55.510 55.803 0.009 0.000 0.867 157 Q CB 2.156 30.892 28.738 -0.003 0.000 1.242 157 Q HN 0.502 nan 8.270 nan 0.000 0.453 161 T N -0.009 114.609 114.554 0.106 0.000 2.956 161 T HA 0.760 5.111 4.350 0.002 0.000 0.312 161 T C -0.774 174.022 174.700 0.160 0.000 1.151 161 T CA -0.031 62.148 62.100 0.131 0.000 1.024 161 T CB 1.971 70.945 68.868 0.177 0.000 1.140 161 T HN 1.159 nan 8.240 nan 0.000 0.473 162 G N 0.503 109.377 108.800 0.124 0.000 3.071 162 G HA2 0.438 4.399 3.960 0.002 0.000 0.620 162 G HA3 0.438 4.399 3.960 0.002 0.000 0.620 162 G C 0.658 175.578 174.900 0.034 0.000 1.204 162 G CA 0.135 45.273 45.100 0.064 0.000 1.200 162 G HN 1.725 nan 8.290 nan 0.000 0.530 163 G N 0.456 109.302 108.800 0.076 0.000 2.168 163 G HA2 -0.181 3.780 3.960 0.002 0.000 0.257 163 G HA3 -0.181 3.780 3.960 0.002 0.000 0.257 163 G C 0.521 175.483 174.900 0.104 0.000 0.997 163 G CA 0.505 45.662 45.100 0.095 0.000 0.708 163 G HN 1.498 nan 8.290 nan 0.000 0.520 164 I N 1.507 122.131 120.570 0.089 0.000 2.379 164 I HA 0.514 4.685 4.170 0.002 0.000 0.290 164 I C 1.126 177.289 176.117 0.077 0.000 1.063 164 I CA 0.752 62.084 61.300 0.052 0.000 1.351 164 I CB 0.395 38.428 38.000 0.056 0.000 1.410 164 I HN 0.194 nan 8.210 nan 0.000 0.505 165 G N 5.302 113.988 108.800 -0.190 0.000 3.105 165 G HA2 0.514 4.475 3.960 0.002 0.000 0.277 165 G HA3 0.514 4.475 3.960 0.002 0.000 0.277 165 G C 0.607 175.137 174.900 -0.615 0.000 1.375 165 G CA -0.589 44.121 45.100 -0.650 0.000 0.962 165 G HN 0.489 nan 8.290 nan 0.000 0.541 166 L N 0.398 121.219 121.223 -0.671 0.000 2.046 166 L HA -0.090 4.251 4.340 0.002 0.000 0.208 166 L C 2.849 179.679 176.870 -0.067 0.000 1.077 166 L CA 1.647 56.349 54.840 -0.230 0.000 0.747 166 L CB -0.391 41.579 42.059 -0.149 0.000 0.896 166 L HN 0.796 nan 8.230 nan 0.000 0.432 167 H N 0.081 119.055 119.070 -0.159 0.000 2.518 167 H HA -0.106 4.451 4.556 0.002 0.000 0.289 167 H C 1.014 176.328 175.328 -0.022 0.000 1.051 167 H CA 1.583 57.587 56.048 -0.074 0.000 1.280 167 H CB -0.448 29.266 29.762 -0.079 0.000 1.380 167 H HN 0.561 nan 8.280 nan 0.000 0.566 168 N N -0.161 118.197 118.700 -0.570 0.000 2.118 168 N HA 0.022 4.763 4.740 0.002 0.000 0.226 168 N C 1.451 176.960 175.510 -0.003 0.000 1.305 168 N CA 0.132 53.011 53.050 -0.284 0.000 0.890 168 N CB -0.881 37.397 38.487 -0.349 0.000 1.118 168 N HN 0.335 nan 8.380 nan 0.000 0.511 169 I N 0.752 121.327 120.570 0.008 0.000 2.335 169 I HA -0.249 3.923 4.170 0.002 0.000 0.251 169 I C 2.591 178.793 176.117 0.141 0.000 1.129 169 I CA 1.707 63.089 61.300 0.136 0.000 1.402 169 I CB -0.003 38.099 38.000 0.170 0.000 1.069 169 I HN 0.347 nan 8.210 nan 0.000 0.424 170 R N 0.371 120.916 120.500 0.075 0.000 2.115 170 R HA -0.167 4.174 4.340 0.002 0.000 0.230 170 R C 1.741 178.066 176.300 0.042 0.000 1.111 170 R CA 1.793 57.927 56.100 0.056 0.000 0.976 170 R CB -1.693 28.625 30.300 0.030 0.000 0.870 170 R HN 0.530 nan 8.270 nan 0.000 0.445 171 D N -0.447 119.961 120.400 0.013 0.000 2.178 171 D HA -0.137 4.505 4.640 0.002 0.000 0.201 171 D C 1.524 177.767 176.300 -0.096 0.000 0.980 171 D CA 1.371 55.326 54.000 -0.074 0.000 0.842 171 D CB -0.198 40.504 40.800 -0.162 0.000 0.948 171 D HN 0.647 nan 8.370 nan 0.000 0.472 172 Y N 0.594 120.889 120.300 -0.009 0.000 2.286 172 Y HA 0.072 4.624 4.550 0.002 0.000 0.293 172 Y C 2.437 178.341 175.900 0.006 0.000 1.124 172 Y CA 0.372 58.475 58.100 0.004 0.000 1.178 172 Y CB -0.174 38.304 38.460 0.031 0.000 1.010 172 Y HN -0.111 nan 8.280 nan 0.000 0.536 173 L N -0.913 120.410 121.223 0.167 0.000 2.395 173 L HA -0.062 4.279 4.340 0.002 0.000 0.218 173 L C 2.422 179.322 176.870 0.051 0.000 1.130 173 L CA 0.627 55.526 54.840 0.098 0.000 0.826 173 L CB -0.542 41.566 42.059 0.081 0.000 0.941 173 L HN 0.176 nan 8.230 nan 0.000 0.451 174 A N 0.260 123.100 122.820 0.033 0.000 2.121 174 A HA 0.015 4.336 4.320 0.002 0.000 0.218 174 A C 1.142 178.726 177.584 -0.001 0.000 1.154 174 A CA 0.466 52.507 52.037 0.006 0.000 0.679 174 A CB -0.546 18.448 19.000 -0.010 0.000 0.795 174 A HN 0.310 nan 8.150 nan 0.000 0.458 175 I N 0.372 120.944 120.570 0.003 0.000 2.396 175 I HA 0.145 4.316 4.170 0.002 0.000 0.289 175 I C -1.573 174.549 176.117 0.008 0.000 1.056 175 I CA -1.805 59.493 61.300 -0.004 0.000 1.365 175 I CB 1.444 39.436 38.000 -0.013 0.000 1.407 175 I HN 0.021 nan 8.210 nan 0.000 0.509 176 P HA -0.136 nan 4.420 nan 0.000 0.216 176 P C 0.798 178.101 177.300 0.005 0.000 1.150 176 P CA 1.355 64.457 63.100 0.002 0.000 0.837 176 P CB 0.088 31.786 31.700 -0.003 0.000 0.786 177 N N -0.920 117.782 118.700 0.005 0.000 2.453 177 N HA -0.022 4.719 4.740 0.002 0.000 0.183 177 N C 0.457 175.977 175.510 0.016 0.000 1.041 177 N CA 0.420 53.474 53.050 0.007 0.000 0.900 177 N CB -0.595 37.895 38.487 0.005 0.000 0.961 177 N HN 0.194 nan 8.380 nan 0.000 0.443 178 I N 0.992 121.579 120.570 0.028 0.000 2.505 178 I HA -0.048 4.123 4.170 0.002 0.000 0.287 178 I C 1.011 177.151 176.117 0.038 0.000 1.104 178 I CA -0.169 61.161 61.300 0.051 0.000 1.387 178 I CB 1.001 39.056 38.000 0.092 0.000 1.404 178 I HN -0.063 nan 8.210 nan 0.000 0.528 179 V N 6.512 126.445 119.914 0.032 0.000 2.379 179 V HA 0.148 4.269 4.120 0.002 0.000 0.243 179 V C 0.776 176.882 176.094 0.019 0.000 1.035 179 V CA 1.322 63.630 62.300 0.014 0.000 1.035 179 V CB -0.120 31.703 31.823 -0.001 0.000 0.673 179 V HN 0.900 nan 8.190 nan 0.000 0.457 180 A N -2.104 120.738 122.820 0.036 0.000 2.590 180 A HA 0.573 4.894 4.320 0.002 0.000 0.294 180 A C -1.297 176.321 177.584 0.056 0.000 1.046 180 A CA -0.490 51.571 52.037 0.041 0.000 0.684 180 A CB 0.767 19.782 19.000 0.026 0.000 1.279 180 A HN 0.144 nan 8.150 nan 0.000 0.415 181 C N 0.283 119.620 119.300 0.061 0.000 2.399 181 C HA 0.914 5.375 4.460 0.002 0.000 0.348 181 C C 1.045 176.089 174.990 0.090 0.000 1.183 181 C CA 0.068 59.119 59.018 0.055 0.000 2.023 181 C CB 1.448 29.209 27.740 0.034 0.000 2.361 181 C HN 1.296 nan 8.230 nan 0.000 0.521 182 G N 0.041 108.895 108.800 0.091 0.000 2.416 182 G HA2 0.729 4.690 3.960 0.002 0.000 0.329 182 G HA3 0.729 4.690 3.960 0.002 0.000 0.329 182 G C -0.553 174.427 174.900 0.134 0.000 1.173 182 G CA -0.223 44.937 45.100 0.100 0.000 0.929 182 G HN 1.246 nan 8.290 nan 0.000 0.475 183 G N -0.939 107.918 108.800 0.096 0.000 2.673 183 G HA2 0.538 4.499 3.960 0.002 0.000 0.292 183 G HA3 0.538 4.499 3.960 0.002 0.000 0.292 183 G C 0.150 174.868 174.900 -0.304 0.000 1.450 183 G CA 0.470 45.624 45.100 0.089 0.000 0.837 183 G HN 1.363 nan 8.290 nan 0.000 0.505 184 S N -1.559 113.991 115.700 -0.251 0.000 2.733 184 S HA 0.053 4.525 4.470 0.002 0.000 0.247 184 S C 1.455 175.817 174.600 -0.398 0.000 1.043 184 S CA 0.646 58.569 58.200 -0.461 0.000 1.066 184 S CB -0.446 62.648 63.200 -0.176 0.000 1.045 184 S HN 1.198 nan 8.310 nan 0.000 0.586 185 W N 3.028 124.206 121.300 -0.203 0.000 2.342 185 W HA 0.000 4.661 4.660 0.001 0.000 0.297 185 W C 1.276 177.788 176.519 -0.012 0.000 1.213 185 W CA 1.121 58.441 57.345 -0.041 0.000 1.251 185 W CB -1.037 28.474 29.460 0.085 0.000 1.136 185 W HN 0.331 nan 8.180 nan 0.000 0.526 186 F N 1.270 120.822 119.950 -0.663 0.000 2.804 186 F HA 0.347 4.874 4.527 0.001 0.000 0.303 186 F C 0.657 176.363 175.800 -0.157 0.000 1.154 186 F CA -0.088 57.685 58.000 -0.378 0.000 1.401 186 F CB -0.988 37.677 39.000 -0.559 0.000 1.106 186 F HN -0.081 nan 8.300 nan 0.000 0.568 187 V N -2.425 117.270 119.914 -0.366 0.000 3.028 187 V HA 0.337 4.459 4.120 0.002 0.000 0.418 187 V C -0.245 175.780 176.094 -0.115 0.000 1.433 187 V CA -0.688 61.514 62.300 -0.164 0.000 1.543 187 V CB -0.492 31.208 31.823 -0.206 0.000 1.329 187 V HN 0.060 nan 8.190 nan 0.000 0.646 188 E N 2.009 122.172 120.200 -0.062 0.000 2.404 188 E HA 0.469 4.820 4.350 0.002 0.000 0.261 188 E C 1.602 178.201 176.600 -0.002 0.000 1.074 188 E CA 1.049 57.437 56.400 -0.021 0.000 0.917 188 E CB 1.695 31.412 29.700 0.029 0.000 0.965 188 E HN 0.513 nan 8.360 nan 0.000 0.433 189 K N 2.644 123.042 120.400 -0.003 0.000 2.001 189 K HA -0.294 4.027 4.320 0.002 0.000 0.223 189 K C 2.242 178.840 176.600 -0.005 0.000 1.055 189 K CA 2.689 58.976 56.287 -0.000 0.000 0.965 189 K CB -1.398 31.102 32.500 -0.000 0.000 0.730 189 K HN 0.397 nan 8.250 nan 0.000 0.449 190 K N 0.181 120.577 120.400 -0.007 0.000 2.059 190 K HA -0.077 4.244 4.320 0.002 0.000 0.212 190 K C 2.490 179.065 176.600 -0.042 0.000 1.050 190 K CA 1.712 57.987 56.287 -0.020 0.000 0.927 190 K CB -0.881 31.612 32.500 -0.011 0.000 0.714 190 K HN 0.524 nan 8.250 nan 0.000 0.447 191 L N -0.292 120.913 121.223 -0.030 0.000 2.083 191 L HA -0.095 4.247 4.340 0.002 0.000 0.209 191 L C 2.380 179.182 176.870 -0.114 0.000 1.083 191 L CA 1.346 56.152 54.840 -0.057 0.000 0.752 191 L CB -0.555 41.507 42.059 0.005 0.000 0.899 191 L HN 0.224 nan 8.230 nan 0.000 0.433 192 I N -0.626 119.926 120.570 -0.030 0.000 2.193 192 I HA -0.277 3.894 4.170 0.002 0.000 0.240 192 I C 2.607 178.674 176.117 -0.083 0.000 1.084 192 I CA 1.268 62.583 61.300 0.024 0.000 1.365 192 I CB -0.350 37.722 38.000 0.120 0.000 1.064 192 I HN 0.279 nan 8.210 nan 0.000 0.410 193 Q N 0.600 120.367 119.800 -0.054 0.000 2.135 193 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 193 Q C 2.097 178.023 176.000 -0.123 0.000 0.981 193 Q CA 1.854 57.621 55.803 -0.060 0.000 0.856 193 Q CB -0.301 28.415 28.738 -0.037 0.000 0.902 193 Q HN 0.641 nan 8.270 nan 0.000 0.425 194 S N 0.587 116.184 115.700 -0.172 0.000 2.634 194 S HA 0.065 4.536 4.470 0.002 0.000 0.221 194 S C 0.096 174.472 174.600 -0.374 0.000 0.952 194 S CA -0.190 57.887 58.200 -0.204 0.000 0.930 194 S CB -0.450 62.660 63.200 -0.150 0.000 0.780 194 S HN 0.421 nan 8.310 nan 0.000 0.498 195 N N 1.521 119.861 118.700 -0.600 0.000 2.716 195 N HA -0.143 4.598 4.740 0.002 0.000 0.250 195 N C -0.752 173.915 175.510 -1.405 0.000 1.033 195 N CA 0.129 52.379 53.050 -1.334 0.000 0.727 195 N CB -0.988 37.024 38.487 -0.791 0.000 0.950 195 N HN 0.432 nan 8.380 nan 0.000 0.541 196 N N 0.328 118.518 118.700 -0.849 0.000 3.124 196 N HA 0.068 4.809 4.740 0.002 0.000 0.284 196 N C 0.526 175.906 175.510 -0.216 0.000 1.209 196 N CA -0.099 52.693 53.050 -0.429 0.000 1.149 196 N CB -0.217 38.146 38.487 -0.206 0.000 1.434 196 N HN 0.396 nan 8.380 nan 0.000 0.529 197 W N 0.237 121.547 121.300 0.017 0.000 2.465 197 W HA -0.045 4.617 4.660 0.003 0.000 0.268 197 W C 1.348 177.883 176.519 0.026 0.000 1.242 197 W CA -0.438 56.920 57.345 0.021 0.000 1.248 197 W CB 0.398 29.866 29.460 0.015 0.000 1.118 197 W HN 0.266 nan 8.180 nan 0.000 0.587 198 D N 0.274 120.785 120.400 0.184 0.000 2.162 198 D HA -0.138 4.503 4.640 0.002 0.000 0.205 198 D C 1.865 178.227 176.300 0.103 0.000 0.964 198 D CA 1.291 55.367 54.000 0.127 0.000 0.847 198 D CB -0.351 40.497 40.800 0.080 0.000 0.988 198 D HN 0.142 nan 8.370 nan 0.000 0.480 199 E N 1.226 121.472 120.200 0.078 0.000 2.110 199 E HA -0.105 4.246 4.350 0.002 0.000 0.193 199 E C 2.066 178.734 176.600 0.115 0.000 0.988 199 E CA 0.702 57.148 56.400 0.077 0.000 0.804 199 E CB -0.348 29.381 29.700 0.048 0.000 0.745 199 E HN 0.253 nan 8.360 nan 0.000 0.458 200 I N -0.074 120.583 120.570 0.146 0.000 2.202 200 I HA -0.135 4.036 4.170 0.002 0.000 0.242 200 I C 2.337 178.551 176.117 0.162 0.000 1.091 200 I CA 1.279 62.688 61.300 0.182 0.000 1.368 200 I CB -0.505 37.646 38.000 0.252 0.000 1.058 200 I HN 0.300 nan 8.210 nan 0.000 0.410 201 G N 0.234 109.124 108.800 0.150 0.000 2.448 201 G HA2 -0.267 3.694 3.960 0.002 0.000 0.219 201 G HA3 -0.267 3.694 3.960 0.002 0.000 0.219 201 G C 1.781 176.727 174.900 0.078 0.000 1.127 201 G CA 0.542 45.705 45.100 0.105 0.000 0.766 201 G HN 0.274 nan 8.290 nan 0.000 0.552 202 R N -0.116 120.437 120.500 0.088 0.000 2.062 202 R HA 0.109 4.450 4.340 0.002 0.000 0.229 202 R C 2.496 178.847 176.300 0.086 0.000 1.128 202 R CA 0.812 56.958 56.100 0.077 0.000 0.960 202 R CB -0.332 30.016 30.300 0.080 0.000 0.855 202 R HN 0.387 nan 8.270 nan 0.000 0.432 203 L N 0.391 121.685 121.223 0.119 0.000 2.131 203 L HA -0.139 4.202 4.340 0.002 0.000 0.210 203 L C 2.401 179.295 176.870 0.040 0.000 1.092 203 L CA 0.709 55.644 54.840 0.157 0.000 0.759 203 L CB -0.294 41.910 42.059 0.241 0.000 0.903 203 L HN 0.060 nan 8.230 nan 0.000 0.435 204 V N -0.148 119.750 119.914 -0.028 0.000 2.358 204 V HA -0.235 3.887 4.120 0.002 0.000 0.246 204 V C 2.625 178.635 176.094 -0.140 0.000 1.047 204 V CA 1.680 63.855 62.300 -0.208 0.000 1.035 204 V CB -0.541 31.209 31.823 -0.121 0.000 0.658 204 V HN 0.410 nan 8.190 nan 0.000 0.452 205 R N -0.195 120.281 120.500 -0.041 0.000 2.092 205 R HA -0.170 4.172 4.340 0.002 0.000 0.231 205 R C 2.360 178.659 176.300 -0.002 0.000 1.119 205 R CA 1.501 57.588 56.100 -0.021 0.000 0.970 205 R CB -0.318 29.985 30.300 0.005 0.000 0.864 205 R HN 0.615 nan 8.270 nan 0.000 0.440 206 E N 0.641 120.860 120.200 0.032 0.000 2.118 206 E HA -0.193 4.158 4.350 0.002 0.000 0.195 206 E C 1.859 178.509 176.600 0.084 0.000 0.992 206 E CA 1.281 57.724 56.400 0.072 0.000 0.804 206 E CB 0.109 29.885 29.700 0.126 0.000 0.741 206 E HN 0.145 nan 8.360 nan 0.000 0.458 207 V N 0.459 120.406 119.914 0.056 0.000 2.535 207 V HA -0.102 4.019 4.120 0.002 0.000 0.246 207 V C 2.076 178.172 176.094 0.004 0.000 1.045 207 V CA 0.899 63.250 62.300 0.086 0.000 1.058 207 V CB -0.133 31.731 31.823 0.068 0.000 0.689 207 V HN 0.309 nan 8.190 nan 0.000 0.461 208 I N 0.196 120.727 120.570 -0.066 0.000 2.286 208 I HA -0.181 3.990 4.170 0.002 0.000 0.248 208 I C 2.187 178.295 176.117 -0.015 0.000 1.115 208 I CA 1.698 62.965 61.300 -0.056 0.000 1.392 208 I CB -0.434 37.520 38.000 -0.077 0.000 1.065 208 I HN 0.359 nan 8.210 nan 0.000 0.418 209 D N 1.116 121.516 120.400 0.000 0.000 2.097 209 D HA -0.137 4.504 4.640 0.002 0.000 0.197 209 D C 2.404 178.718 176.300 0.023 0.000 0.984 209 D CA 1.834 55.841 54.000 0.012 0.000 0.826 209 D CB -0.419 40.392 40.800 0.018 0.000 0.973 209 D HN 0.377 nan 8.370 nan 0.000 0.460 210 I N 1.020 121.614 120.570 0.040 0.000 2.264 210 I HA -0.182 3.989 4.170 0.002 0.000 0.248 210 I C 2.592 178.734 176.117 0.041 0.000 1.111 210 I CA 1.159 62.486 61.300 0.047 0.000 1.382 210 I CB -1.214 36.826 38.000 0.067 0.000 1.060 210 I HN -0.016 nan 8.210 nan 0.000 0.418 211 I N 1.038 121.632 120.570 0.040 0.000 2.202 211 I HA -0.168 4.004 4.170 0.002 0.000 0.242 211 I C 2.549 178.678 176.117 0.020 0.000 1.091 211 I CA 1.831 63.151 61.300 0.034 0.000 1.368 211 I CB -0.316 37.700 38.000 0.028 0.000 1.058 211 I HN 0.469 nan 8.210 nan 0.000 0.410 212 K N 1.591 121.998 120.400 0.012 0.000 3.100 212 K HA 0.486 4.807 4.320 0.002 0.000 0.256 212 K C 0.126 176.731 176.600 0.009 0.000 1.146 212 K CA 0.736 57.027 56.287 0.006 0.000 1.233 212 K CB -1.380 31.119 32.500 -0.001 0.000 1.226 212 K HN 0.533 nan 8.250 nan 0.000 0.442 213 E N 0.000 120.208 120.200 0.013 0.000 2.725 213 E HA 0.000 4.351 4.350 0.002 0.000 0.291 213 E CA 0.000 56.407 56.400 0.012 0.000 0.976 213 E CB 0.000 29.710 29.700 0.016 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440