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 1tu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYKLTYFSI RGLAEPIRLF LVDQDIKFID DRIAKDDFSS IKSQFQFGQL DATA SEQUENCE PCLYDGDQQI VQSGAILRHL ARKYNLNGEN EMETTYIDMF CEGVRDLHVK DATA SEQUENCE YTRMIYMAYE TEKDPYIKSI LPGELAKFEK LLATRGNGRN LILGDKISYA DATA SEQUENCE DYALFEELDV HQILDPHCLD KFPLLKVFHQ RMKDRPKLKE YCEKRDAAKV DATA SEQUENCE PVNGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 S N -0.224 115.496 115.700 0.032 0.000 2.528 2 S HA 0.254 4.725 4.470 0.001 0.000 0.219 2 S C -0.043 174.412 174.600 -0.242 0.000 0.985 2 S CA -0.037 58.092 58.200 -0.118 0.000 0.914 2 S CB -0.350 62.730 63.200 -0.199 0.000 0.776 2 S HN 0.590 nan 8.310 nan 0.000 0.526 3 Y N 1.303 121.698 120.300 0.158 0.000 2.393 3 Y HA 0.651 5.202 4.550 0.001 0.000 0.341 3 Y C -0.101 175.944 175.900 0.242 0.000 0.988 3 Y CA -1.007 57.212 58.100 0.198 0.000 1.078 3 Y CB 1.751 40.328 38.460 0.195 0.000 1.203 3 Y HN 0.016 nan 8.280 nan 0.000 0.453 4 K N 3.435 124.091 120.400 0.427 0.000 2.471 4 K HA 0.561 4.882 4.320 0.001 0.000 0.252 4 K C -2.166 174.698 176.600 0.441 0.000 0.938 4 K CA -0.850 55.678 56.287 0.402 0.000 0.796 4 K CB 1.264 33.932 32.500 0.279 0.000 1.161 4 K HN 0.622 nan 8.250 nan 0.000 0.425 5 L N 3.966 125.434 121.223 0.409 0.000 2.276 5 L HA 0.411 4.752 4.340 0.001 0.000 0.286 5 L C -1.059 175.975 176.870 0.274 0.000 1.024 5 L CA 0.235 55.245 54.840 0.284 0.000 0.826 5 L CB 1.534 43.714 42.059 0.202 0.000 1.211 5 L HN 0.632 nan 8.230 nan 0.000 0.422 6 T N 5.480 120.182 114.554 0.246 0.000 2.733 6 T HA 0.437 4.788 4.350 0.001 0.000 0.294 6 T C -1.062 173.694 174.700 0.093 0.000 0.956 6 T CA 0.081 62.295 62.100 0.191 0.000 0.987 6 T CB 0.285 69.335 68.868 0.303 0.000 0.920 6 T HN 0.555 nan 8.240 nan 0.000 0.470 7 Y N 1.848 122.067 120.300 -0.134 0.000 2.744 7 Y HA 0.546 5.097 4.550 0.002 0.000 0.330 7 Y C -1.080 174.634 175.900 -0.312 0.000 1.263 7 Y CA -1.850 56.094 58.100 -0.260 0.000 1.065 7 Y CB 1.115 39.534 38.460 -0.069 0.000 1.306 7 Y HN 0.512 nan 8.280 nan 0.000 0.459 8 F N 0.716 120.177 119.950 -0.815 0.000 2.480 8 F HA 0.149 4.676 4.527 0.000 0.000 0.319 8 F C 1.249 176.929 175.800 -0.200 0.000 1.230 8 F CA 0.290 57.972 58.000 -0.530 0.000 1.285 8 F CB 0.591 39.171 39.000 -0.699 0.000 1.208 8 F HN 0.301 nan 8.300 nan 0.000 0.579 9 S N 2.479 118.249 115.700 0.116 0.000 3.697 9 S HA 0.350 4.821 4.470 0.001 0.000 0.207 9 S C -0.404 174.268 174.600 0.120 0.000 1.459 9 S CA -0.352 57.916 58.200 0.114 0.000 1.122 9 S CB -1.614 61.638 63.200 0.087 0.000 1.311 9 S HN 0.427 nan 8.310 nan 0.000 0.487 10 I N -2.620 118.056 120.570 0.176 0.000 3.279 10 I HA 0.592 4.763 4.170 0.001 0.000 0.315 10 I C 0.760 177.053 176.117 0.292 0.000 1.187 10 I CA -1.381 60.034 61.300 0.191 0.000 0.953 10 I CB 1.220 39.321 38.000 0.167 0.000 1.279 10 I HN -0.153 nan 8.210 nan 0.000 0.465 11 R N 1.550 122.193 120.500 0.238 0.000 2.060 11 R HA 0.247 4.588 4.340 0.001 0.000 0.225 11 R C 1.403 177.863 176.300 0.267 0.000 1.155 11 R CA 1.541 57.773 56.100 0.221 0.000 0.930 11 R CB -0.961 29.425 30.300 0.143 0.000 0.829 11 R HN 1.022 nan 8.270 nan 0.000 0.433 12 G N 0.807 109.786 108.800 0.300 0.000 2.627 12 G HA2 -0.362 3.599 3.960 0.001 0.000 0.312 12 G HA3 -0.362 3.599 3.960 0.001 0.000 0.312 12 G C 0.685 175.658 174.900 0.122 0.000 1.299 12 G CA 0.526 45.849 45.100 0.372 0.000 0.989 12 G HN 0.289 nan 8.290 nan 0.000 0.547 13 L N 0.880 122.115 121.223 0.020 0.000 2.376 13 L HA 0.172 4.513 4.340 0.001 0.000 0.219 13 L C 3.249 179.878 176.870 -0.402 0.000 1.133 13 L CA 1.422 56.144 54.840 -0.196 0.000 0.816 13 L CB -0.559 41.425 42.059 -0.126 0.000 0.933 13 L HN 0.697 nan 8.230 nan 0.000 0.449 14 A N -0.473 121.937 122.820 -0.683 0.000 2.072 14 A HA -0.128 4.193 4.320 0.001 0.000 0.216 14 A C 2.115 179.572 177.584 -0.212 0.000 1.156 14 A CA 0.796 52.511 52.037 -0.537 0.000 0.701 14 A CB -0.118 18.473 19.000 -0.680 0.000 0.816 14 A HN 0.266 nan 8.150 nan 0.000 0.458 15 E N 0.637 120.773 120.200 -0.106 0.000 2.077 15 E HA -0.106 4.245 4.350 0.001 0.000 0.193 15 E C -0.805 175.793 176.600 -0.003 0.000 0.989 15 E CA 1.833 58.240 56.400 0.011 0.000 0.800 15 E CB -0.928 28.811 29.700 0.064 0.000 0.746 15 E HN 0.427 nan 8.360 nan 0.000 0.452 16 P HA -0.124 nan 4.420 nan 0.000 0.218 16 P C 1.067 178.344 177.300 -0.038 0.000 1.148 16 P CA 1.233 64.352 63.100 0.032 0.000 0.822 16 P CB -0.006 31.715 31.700 0.035 0.000 0.784 17 I N -0.989 119.498 120.570 -0.140 0.000 2.202 17 I HA -0.204 3.967 4.170 0.001 0.000 0.242 17 I C 2.557 178.476 176.117 -0.330 0.000 1.091 17 I CA 1.337 62.483 61.300 -0.256 0.000 1.368 17 I CB -0.434 37.391 38.000 -0.292 0.000 1.058 17 I HN -0.164 nan 8.210 nan 0.000 0.410 18 R N 0.692 121.036 120.500 -0.261 0.000 2.083 18 R HA -0.159 4.182 4.340 0.001 0.000 0.237 18 R C 2.341 178.426 176.300 -0.359 0.000 1.137 18 R CA 1.388 57.325 56.100 -0.273 0.000 0.951 18 R CB -0.599 29.703 30.300 0.003 0.000 0.851 18 R HN 0.329 nan 8.270 nan 0.000 0.434 19 L N -0.365 120.703 121.223 -0.260 0.000 2.012 19 L HA -0.202 4.138 4.340 0.001 0.000 0.210 19 L C 2.383 178.875 176.870 -0.630 0.000 1.073 19 L CA 1.369 56.037 54.840 -0.287 0.000 0.748 19 L CB -0.498 41.589 42.059 0.047 0.000 0.891 19 L HN 0.134 nan 8.230 nan 0.000 0.431 20 F N 0.567 119.957 119.950 -0.934 0.000 2.069 20 F HA -0.279 4.249 4.527 0.002 0.000 0.298 20 F C 2.260 177.600 175.800 -0.766 0.000 1.113 20 F CA 1.621 58.918 58.000 -1.172 0.000 1.214 20 F CB -0.047 38.552 39.000 -0.668 0.000 0.978 20 F HN -0.121 nan 8.300 nan 0.000 0.474 21 L N -0.616 120.419 121.223 -0.314 0.000 2.017 21 L HA -0.228 4.113 4.340 0.001 0.000 0.208 21 L C 2.368 179.060 176.870 -0.296 0.000 1.073 21 L CA 1.061 55.668 54.840 -0.388 0.000 0.745 21 L CB -0.939 40.651 42.059 -0.782 0.000 0.894 21 L HN 0.029 nan 8.230 nan 0.000 0.432 22 V N -0.006 119.746 119.914 -0.271 0.000 2.287 22 V HA -0.337 3.784 4.120 0.001 0.000 0.248 22 V C 2.146 178.109 176.094 -0.219 0.000 1.053 22 V CA 2.282 64.459 62.300 -0.204 0.000 1.027 22 V CB -0.480 31.111 31.823 -0.386 0.000 0.646 22 V HN 0.469 nan 8.190 nan 0.000 0.447 23 D N -0.987 119.229 120.400 -0.306 0.000 2.219 23 D HA -0.126 4.515 4.640 0.001 0.000 0.205 23 D C 2.058 178.211 176.300 -0.246 0.000 0.970 23 D CA 0.673 54.536 54.000 -0.228 0.000 0.851 23 D CB 0.020 40.725 40.800 -0.157 0.000 0.943 23 D HN 0.301 nan 8.370 nan 0.000 0.488 24 Q N 0.133 119.709 119.800 -0.373 0.000 2.320 24 Q HA 0.057 4.398 4.340 0.001 0.000 0.201 24 Q C -0.088 175.768 176.000 -0.241 0.000 0.910 24 Q CA 0.220 55.808 55.803 -0.358 0.000 0.946 24 Q CB 0.449 28.824 28.738 -0.605 0.000 1.062 24 Q HN 0.242 nan 8.270 nan 0.000 0.503 25 D N 0.173 120.465 120.400 -0.179 0.000 2.772 25 D HA -0.190 4.451 4.640 0.001 0.000 0.233 25 D C -1.018 175.234 176.300 -0.080 0.000 1.143 25 D CA 0.341 54.284 54.000 -0.095 0.000 0.700 25 D CB -1.163 39.603 40.800 -0.057 0.000 1.076 25 D HN 0.300 nan 8.370 nan 0.000 0.430 26 I N 1.006 121.491 120.570 -0.142 0.000 2.301 26 I HA 0.111 4.282 4.170 0.001 0.000 0.292 26 I C 0.775 176.937 176.117 0.075 0.000 1.046 26 I CA -0.743 60.482 61.300 -0.125 0.000 1.282 26 I CB 0.912 38.645 38.000 -0.444 0.000 1.409 26 I HN -0.216 nan 8.210 nan 0.000 0.484 27 K N 7.405 127.899 120.400 0.156 0.000 2.368 27 K HA 0.412 4.733 4.320 0.001 0.000 0.282 27 K C -0.608 176.210 176.600 0.362 0.000 1.035 27 K CA -0.029 56.379 56.287 0.201 0.000 0.973 27 K CB 0.718 33.295 32.500 0.129 0.000 0.957 27 K HN 0.494 nan 8.250 nan 0.000 0.474 28 F N -0.758 119.232 119.950 0.067 0.000 2.668 28 F HA 0.517 5.044 4.527 0.001 0.000 0.309 28 F C -0.767 175.087 175.800 0.090 0.000 1.117 28 F CA -1.510 56.560 58.000 0.117 0.000 0.951 28 F CB 0.598 39.645 39.000 0.078 0.000 1.323 28 F HN 0.256 nan 8.300 nan 0.000 0.451 29 I N 2.399 123.047 120.570 0.130 0.000 2.322 29 I HA 0.135 4.306 4.170 0.001 0.000 0.292 29 I C -0.334 175.826 176.117 0.072 0.000 1.060 29 I CA -0.007 61.300 61.300 0.011 0.000 1.309 29 I CB 0.359 38.409 38.000 0.084 0.000 1.415 29 I HN 0.501 nan 8.210 nan 0.000 0.492 30 D N 6.116 126.427 120.400 -0.147 0.000 2.470 30 D HA 0.001 4.642 4.640 0.001 0.000 0.226 30 D C -0.246 176.116 176.300 0.104 0.000 1.196 30 D CA -0.158 53.874 54.000 0.054 0.000 0.979 30 D CB 0.158 40.919 40.800 -0.065 0.000 1.059 30 D HN 0.328 nan 8.370 nan 0.000 0.515 31 D N 2.798 123.295 120.400 0.162 0.000 2.483 31 D HA 0.081 4.721 4.640 0.001 0.000 0.220 31 D C -0.421 175.945 176.300 0.111 0.000 1.173 31 D CA -0.417 53.659 54.000 0.126 0.000 0.964 31 D CB 0.003 40.897 40.800 0.156 0.000 1.046 31 D HN 0.193 nan 8.370 nan 0.000 0.517 32 R N 3.717 124.270 120.500 0.088 0.000 2.204 32 R HA 0.386 4.727 4.340 0.001 0.000 0.341 32 R C 0.175 176.498 176.300 0.039 0.000 1.035 32 R CA -0.707 55.436 56.100 0.072 0.000 0.887 32 R CB 0.622 30.978 30.300 0.093 0.000 1.114 32 R HN 0.475 nan 8.270 nan 0.000 0.473 33 I N -0.704 119.856 120.570 -0.018 0.000 2.566 33 I HA 0.612 4.783 4.170 0.001 0.000 0.303 33 I C 0.250 176.407 176.117 0.066 0.000 0.983 33 I CA -0.846 60.457 61.300 0.006 0.000 1.235 33 I CB 1.522 39.506 38.000 -0.028 0.000 1.386 33 I HN 0.447 nan 8.210 nan 0.000 0.494 34 A N 4.706 127.586 122.820 0.101 0.000 2.371 34 A HA 0.308 4.629 4.320 0.001 0.000 0.257 34 A C 1.053 178.769 177.584 0.219 0.000 1.089 34 A CA -0.496 51.621 52.037 0.134 0.000 0.794 34 A CB 0.280 19.337 19.000 0.095 0.000 1.029 34 A HN 0.931 nan 8.150 nan 0.000 0.488 35 K N 0.691 121.227 120.400 0.227 0.000 2.103 35 K HA -0.145 4.176 4.320 0.001 0.000 0.207 35 K C 0.431 177.176 176.600 0.242 0.000 1.048 35 K CA 1.754 58.196 56.287 0.258 0.000 0.930 35 K CB -0.036 32.492 32.500 0.046 0.000 0.716 35 K HN 0.673 nan 8.250 nan 0.000 0.444 36 D N 0.919 121.413 120.400 0.157 0.000 2.317 36 D HA -0.076 4.565 4.640 0.001 0.000 0.211 36 D C 1.074 177.457 176.300 0.138 0.000 0.966 36 D CA 0.852 54.928 54.000 0.127 0.000 0.876 36 D CB 0.000 40.848 40.800 0.079 0.000 0.927 36 D HN 0.156 nan 8.370 nan 0.000 0.519 37 D N -0.552 119.947 120.400 0.165 0.000 2.348 37 D HA -0.061 4.580 4.640 0.001 0.000 0.211 37 D C 1.579 177.993 176.300 0.190 0.000 0.998 37 D CA -0.022 54.065 54.000 0.144 0.000 0.873 37 D CB 0.018 40.892 40.800 0.123 0.000 0.925 37 D HN 0.166 nan 8.370 nan 0.000 0.524 38 F N 1.608 121.630 119.950 0.119 0.000 2.206 38 F HA -0.097 4.432 4.527 0.003 0.000 0.298 38 F C 2.372 178.252 175.800 0.133 0.000 1.090 38 F CA 0.756 58.833 58.000 0.128 0.000 1.323 38 F CB -0.136 38.997 39.000 0.222 0.000 1.028 38 F HN -0.210 nan 8.300 nan 0.000 0.492 39 S N -0.423 115.292 115.700 0.026 0.000 2.387 39 S HA -0.222 4.248 4.470 0.001 0.000 0.230 39 S C 2.319 176.844 174.600 -0.124 0.000 1.035 39 S CA 1.652 59.810 58.200 -0.069 0.000 1.014 39 S CB -0.610 62.607 63.200 0.028 0.000 0.836 39 S HN 0.636 nan 8.310 nan 0.000 0.466 40 S N 1.358 117.016 115.700 -0.071 0.000 2.436 40 S HA 0.022 4.493 4.470 0.001 0.000 0.228 40 S C 1.551 176.101 174.600 -0.083 0.000 1.014 40 S CA 0.847 59.014 58.200 -0.055 0.000 0.950 40 S CB -0.614 62.579 63.200 -0.012 0.000 0.784 40 S HN 0.747 nan 8.310 nan 0.000 0.504 41 I N -1.998 118.500 120.570 -0.120 0.000 4.025 41 I HA 0.456 4.627 4.170 0.001 0.000 0.336 41 I C 1.765 177.802 176.117 -0.133 0.000 1.390 41 I CA -0.409 60.844 61.300 -0.078 0.000 1.099 41 I CB 0.071 38.123 38.000 0.088 0.000 1.049 41 I HN 0.062 nan 8.210 nan 0.000 0.394 42 K N 2.421 122.592 120.400 -0.381 0.000 2.063 42 K HA -0.191 4.129 4.320 0.001 0.000 0.208 42 K C 2.133 178.718 176.600 -0.024 0.000 1.048 42 K CA 2.282 58.307 56.287 -0.438 0.000 0.928 42 K CB -0.099 32.103 32.500 -0.495 0.000 0.713 42 K HN 0.570 nan 8.250 nan 0.000 0.442 43 S N 0.111 115.767 115.700 -0.073 0.000 2.555 43 S HA -0.099 4.372 4.470 0.001 0.000 0.230 43 S C 1.550 176.086 174.600 -0.108 0.000 0.978 43 S CA 0.610 58.780 58.200 -0.050 0.000 0.934 43 S CB -0.111 63.054 63.200 -0.058 0.000 0.766 43 S HN 0.417 nan 8.310 nan 0.000 0.533 44 Q N -0.131 119.530 119.800 -0.232 0.000 2.436 44 Q HA 0.188 4.528 4.340 0.001 0.000 0.209 44 Q C -0.634 175.005 176.000 -0.601 0.000 0.965 44 Q CA 0.481 56.012 55.803 -0.452 0.000 0.910 44 Q CB -0.039 28.316 28.738 -0.639 0.000 0.980 44 Q HN 0.642 nan 8.270 nan 0.000 0.491 45 F N -0.224 119.732 119.950 0.010 0.000 2.450 45 F HA 0.175 4.702 4.527 0.000 0.000 0.332 45 F C 1.150 176.918 175.800 -0.054 0.000 1.093 45 F CA -0.888 57.120 58.000 0.013 0.000 1.003 45 F CB 1.340 40.411 39.000 0.118 0.000 1.151 45 F HN -0.248 nan 8.300 nan 0.000 0.474 46 Q N 1.260 121.056 119.800 -0.005 0.000 2.170 46 Q HA -0.084 4.257 4.340 0.001 0.000 0.203 46 Q C 0.666 176.367 176.000 -0.499 0.000 0.976 46 Q CA 1.728 57.334 55.803 -0.329 0.000 0.858 46 Q CB -0.113 28.307 28.738 -0.530 0.000 0.907 46 Q HN 0.675 nan 8.270 nan 0.000 0.433 47 F N -1.884 118.151 119.950 0.142 0.000 2.683 47 F HA 0.363 4.890 4.527 0.001 0.000 0.306 47 F C 1.075 176.972 175.800 0.162 0.000 1.102 47 F CA -0.090 57.982 58.000 0.121 0.000 1.244 47 F CB 1.085 40.139 39.000 0.091 0.000 1.029 47 F HN 0.050 nan 8.300 nan 0.000 0.545 48 G N 1.061 110.059 108.800 0.330 0.000 2.179 48 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 48 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 48 G C -0.089 175.108 174.900 0.494 0.000 1.010 48 G CA 0.100 45.415 45.100 0.359 0.000 0.736 48 G HN 0.424 nan 8.290 nan 0.000 0.513 49 Q N -1.561 118.490 119.800 0.418 0.000 2.501 49 Q HA 0.752 5.093 4.340 0.001 0.000 0.288 49 Q C -0.396 175.591 176.000 -0.021 0.000 1.051 49 Q CA -0.958 54.988 55.803 0.239 0.000 0.788 49 Q CB 2.024 30.877 28.738 0.191 0.000 1.469 49 Q HN 0.238 nan 8.270 nan 0.000 0.416 50 L N 1.414 122.539 121.223 -0.163 0.000 2.319 50 L HA 0.650 4.991 4.340 0.001 0.000 0.267 50 L C -2.212 174.740 176.870 0.135 0.000 1.011 50 L CA -2.050 52.684 54.840 -0.178 0.000 0.818 50 L CB 1.622 43.412 42.059 -0.447 0.000 1.316 50 L HN 0.434 nan 8.230 nan 0.000 0.432 51 P HA 0.120 nan 4.420 nan 0.000 0.276 51 P C -1.273 175.982 177.300 -0.075 0.000 1.252 51 P CA -0.461 62.639 63.100 -0.001 0.000 0.802 51 P CB 1.494 33.079 31.700 -0.192 0.000 1.035 52 C N 2.832 122.084 119.300 -0.080 0.000 2.431 52 C HA 0.598 5.059 4.460 0.001 0.000 0.321 52 C C -0.750 174.194 174.990 -0.078 0.000 1.202 52 C CA -0.644 58.322 59.018 -0.087 0.000 1.398 52 C CB -0.114 27.602 27.740 -0.039 0.000 2.047 52 C HN 0.570 nan 8.230 nan 0.000 0.465 53 L N 6.648 127.813 121.223 -0.096 0.000 2.280 53 L HA 0.560 4.901 4.340 0.001 0.000 0.287 53 L C -1.180 175.658 176.870 -0.054 0.000 1.023 53 L CA 0.026 54.867 54.840 0.002 0.000 0.819 53 L CB 0.634 42.717 42.059 0.039 0.000 1.212 53 L HN 0.706 nan 8.230 nan 0.000 0.420 54 Y N 3.483 123.879 120.300 0.161 0.000 2.425 54 Y HA 0.306 4.857 4.550 0.001 0.000 0.347 54 Y C 0.078 176.052 175.900 0.124 0.000 0.976 54 Y CA -0.404 57.769 58.100 0.121 0.000 1.190 54 Y CB 0.605 39.126 38.460 0.102 0.000 1.136 54 Y HN 0.515 nan 8.280 nan 0.000 0.517 55 D N 3.415 123.936 120.400 0.201 0.000 2.473 55 D HA 0.362 5.003 4.640 0.001 0.000 0.226 55 D C 0.867 177.164 176.300 -0.006 0.000 1.089 55 D CA 0.669 54.727 54.000 0.096 0.000 0.883 55 D CB 0.505 41.469 40.800 0.275 0.000 1.029 55 D HN 0.794 nan 8.370 nan 0.000 0.517 56 G N 4.867 113.608 108.800 -0.099 0.000 2.629 56 G HA2 -0.356 3.605 3.960 0.001 0.000 0.313 56 G HA3 -0.356 3.605 3.960 0.001 0.000 0.313 56 G C 0.802 175.712 174.900 0.017 0.000 1.217 56 G CA 0.464 45.529 45.100 -0.058 0.000 0.994 56 G HN 0.570 nan 8.290 nan 0.000 0.549 57 D N 1.855 122.263 120.400 0.014 0.000 2.349 57 D HA 0.072 4.713 4.640 0.001 0.000 0.215 57 D C 1.051 177.379 176.300 0.047 0.000 1.016 57 D CA 0.473 54.491 54.000 0.030 0.000 0.870 57 D CB 0.163 40.966 40.800 0.006 0.000 0.917 57 D HN 0.534 nan 8.370 nan 0.000 0.524 58 Q N 0.983 120.806 119.800 0.039 0.000 2.288 58 Q HA 0.224 4.565 4.340 0.001 0.000 0.254 58 Q C -0.096 175.922 176.000 0.031 0.000 0.932 58 Q CA 0.053 55.862 55.803 0.011 0.000 0.902 58 Q CB 1.562 30.279 28.738 -0.034 0.000 1.203 58 Q HN 0.018 nan 8.270 nan 0.000 0.415 59 Q N 3.471 123.259 119.800 -0.021 0.000 2.368 59 Q HA 0.421 4.762 4.340 0.001 0.000 0.263 59 Q C -1.431 174.495 176.000 -0.124 0.000 1.009 59 Q CA -0.369 55.359 55.803 -0.125 0.000 0.818 59 Q CB 0.704 29.383 28.738 -0.099 0.000 1.239 59 Q HN 0.627 nan 8.270 nan 0.000 0.464 60 I N 5.281 125.769 120.570 -0.136 0.000 2.411 60 I HA 0.311 4.482 4.170 0.001 0.000 0.284 60 I C 0.125 176.215 176.117 -0.045 0.000 1.012 60 I CA -0.956 60.300 61.300 -0.073 0.000 1.119 60 I CB 1.407 39.374 38.000 -0.055 0.000 1.261 60 I HN 0.383 nan 8.210 nan 0.000 0.448 61 V N 3.072 122.997 119.914 0.018 0.000 3.336 61 V HA 0.627 4.748 4.120 0.001 0.000 0.314 61 V C -0.388 175.763 176.094 0.095 0.000 1.088 61 V CA -0.553 61.792 62.300 0.075 0.000 1.033 61 V CB 1.482 33.410 31.823 0.174 0.000 1.181 61 V HN 0.820 nan 8.190 nan 0.000 0.449 62 Q N 0.465 120.321 119.800 0.095 0.000 2.344 62 Q HA -0.130 4.211 4.340 0.001 0.000 0.269 62 Q C 1.101 177.095 176.000 -0.010 0.000 1.142 62 Q CA 0.791 56.626 55.803 0.053 0.000 0.604 62 Q CB -1.525 27.257 28.738 0.073 0.000 0.724 62 Q HN 1.544 nan 8.270 nan 0.000 0.319 63 S N 0.722 116.399 115.700 -0.038 0.000 2.374 63 S HA -0.184 4.287 4.470 0.001 0.000 0.227 63 S C 1.663 176.216 174.600 -0.077 0.000 1.037 63 S CA 1.690 59.840 58.200 -0.083 0.000 1.024 63 S CB -0.204 62.934 63.200 -0.103 0.000 0.861 63 S HN 0.814 nan 8.310 nan 0.000 0.456 64 G N 1.323 110.096 108.800 -0.045 0.000 2.408 64 G HA2 0.145 4.105 3.960 0.001 0.000 0.217 64 G HA3 0.145 4.105 3.960 0.001 0.000 0.217 64 G C 1.668 176.524 174.900 -0.073 0.000 1.150 64 G CA 0.760 45.836 45.100 -0.041 0.000 0.776 64 G HN 0.802 nan 8.290 nan 0.000 0.542 65 A N 0.662 123.454 122.820 -0.047 0.000 1.930 65 A HA 0.111 4.432 4.320 0.001 0.000 0.217 65 A C 2.373 179.926 177.584 -0.052 0.000 1.175 65 A CA 1.070 53.083 52.037 -0.040 0.000 0.627 65 A CB -0.307 18.692 19.000 -0.002 0.000 0.815 65 A HN 0.367 nan 8.150 nan 0.000 0.443 66 I N -0.980 119.551 120.570 -0.065 0.000 2.142 66 I HA -0.245 3.926 4.170 0.001 0.000 0.240 66 I C 2.421 178.419 176.117 -0.199 0.000 1.078 66 I CA 1.307 62.559 61.300 -0.080 0.000 1.343 66 I CB -0.253 37.683 38.000 -0.107 0.000 1.046 66 I HN 0.356 nan 8.210 nan 0.000 0.405 67 L N 0.687 121.752 121.223 -0.264 0.000 2.093 67 L HA -0.133 4.208 4.340 0.001 0.000 0.208 67 L C 2.578 179.103 176.870 -0.576 0.000 1.085 67 L CA 1.699 56.286 54.840 -0.422 0.000 0.755 67 L CB -0.554 41.347 42.059 -0.263 0.000 0.904 67 L HN 0.055 nan 8.230 nan 0.000 0.435 68 R N -1.758 118.450 120.500 -0.488 0.000 2.092 68 R HA -0.199 4.141 4.340 0.001 0.000 0.231 68 R C 2.285 178.424 176.300 -0.268 0.000 1.119 68 R CA 1.294 57.084 56.100 -0.518 0.000 0.970 68 R CB -0.560 29.558 30.300 -0.305 0.000 0.864 68 R HN 0.524 nan 8.270 nan 0.000 0.440 69 H N 1.034 119.961 119.070 -0.238 0.000 2.321 69 H HA -0.040 4.517 4.556 0.001 0.000 0.300 69 H C 1.847 177.098 175.328 -0.129 0.000 1.087 69 H CA 1.583 57.547 56.048 -0.141 0.000 1.319 69 H CB -0.310 29.395 29.762 -0.095 0.000 1.379 69 H HN 0.051 nan 8.280 nan 0.000 0.501 70 L N -0.128 120.762 121.223 -0.555 0.000 2.046 70 L HA -0.138 4.203 4.340 0.001 0.000 0.208 70 L C 2.893 179.622 176.870 -0.235 0.000 1.077 70 L CA 1.064 55.569 54.840 -0.558 0.000 0.747 70 L CB -0.784 40.684 42.059 -0.986 0.000 0.896 70 L HN 0.470 nan 8.230 nan 0.000 0.432 71 A N 0.078 122.728 122.820 -0.283 0.000 1.908 71 A HA -0.229 4.092 4.320 0.001 0.000 0.218 71 A C 2.401 180.057 177.584 0.120 0.000 1.181 71 A CA 1.637 53.733 52.037 0.099 0.000 0.627 71 A CB -0.491 18.494 19.000 -0.025 0.000 0.818 71 A HN 0.324 nan 8.150 nan 0.000 0.445 72 R N -0.787 119.715 120.500 0.003 0.000 2.073 72 R HA -0.119 4.222 4.340 0.001 0.000 0.234 72 R C 2.378 178.684 176.300 0.008 0.000 1.134 72 R CA 1.692 57.810 56.100 0.030 0.000 0.952 72 R CB -0.261 30.058 30.300 0.031 0.000 0.850 72 R HN 0.581 nan 8.270 nan 0.000 0.433 73 K N -0.311 120.051 120.400 -0.063 0.000 2.148 73 K HA -0.135 4.186 4.320 0.001 0.000 0.204 73 K C 0.615 177.016 176.600 -0.332 0.000 1.050 73 K CA 1.324 57.493 56.287 -0.197 0.000 0.942 73 K CB 0.168 32.487 32.500 -0.303 0.000 0.724 73 K HN 0.176 nan 8.250 nan 0.000 0.446 74 Y N 0.201 120.541 120.300 0.068 0.000 2.636 74 Y HA 0.227 4.778 4.550 0.001 0.000 0.260 74 Y C -0.127 175.832 175.900 0.098 0.000 1.177 74 Y CA -0.372 57.789 58.100 0.102 0.000 1.209 74 Y CB 0.190 38.751 38.460 0.168 0.000 1.166 74 Y HN 0.146 nan 8.280 nan 0.000 0.531 75 N N 0.800 119.604 118.700 0.173 0.000 2.758 75 N HA -0.214 4.526 4.740 0.001 0.000 0.248 75 N C -0.653 174.955 175.510 0.163 0.000 1.076 75 N CA 0.069 53.199 53.050 0.134 0.000 0.696 75 N CB -0.838 37.701 38.487 0.086 0.000 0.979 75 N HN 0.259 nan 8.380 nan 0.000 0.550 76 L N 0.752 122.123 121.223 0.247 0.000 3.062 76 L HA 0.271 4.611 4.340 0.001 0.000 0.255 76 L C 1.125 178.200 176.870 0.341 0.000 1.274 76 L CA 0.205 55.209 54.840 0.273 0.000 1.047 76 L CB 0.063 42.340 42.059 0.365 0.000 1.402 76 L HN 0.260 nan 8.230 nan 0.000 0.550 77 N N 0.011 118.867 118.700 0.260 0.000 2.235 77 N HA 0.277 5.018 4.740 0.001 0.000 0.231 77 N C 0.417 176.044 175.510 0.195 0.000 1.177 77 N CA 0.530 53.752 53.050 0.287 0.000 0.874 77 N CB 0.637 39.246 38.487 0.203 0.000 1.097 77 N HN 0.340 nan 8.380 nan 0.000 0.518 78 G N 0.962 109.846 108.800 0.140 0.000 2.730 78 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 78 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 78 G C -0.089 174.859 174.900 0.080 0.000 1.343 78 G CA -0.559 44.600 45.100 0.098 0.000 0.826 78 G HN 0.330 nan 8.290 nan 0.000 0.582 79 E N 0.502 120.737 120.200 0.059 0.000 2.498 79 E HA 0.073 4.423 4.350 0.001 0.000 0.203 79 E C 1.118 177.743 176.600 0.042 0.000 1.013 79 E CA 0.789 57.217 56.400 0.046 0.000 0.927 79 E CB 0.380 30.099 29.700 0.032 0.000 1.012 79 E HN 0.743 nan 8.360 nan 0.000 0.482 80 N N -0.393 118.335 118.700 0.048 0.000 3.020 80 N HA 0.028 4.769 4.740 0.001 0.000 0.248 80 N C 0.459 176.002 175.510 0.054 0.000 1.480 80 N CA -0.400 52.676 53.050 0.043 0.000 0.874 80 N CB 1.501 40.007 38.487 0.030 0.000 1.433 80 N HN -0.302 nan 8.380 nan 0.000 0.530 81 E N 0.803 121.032 120.200 0.049 0.000 2.085 81 E HA -0.071 4.280 4.350 0.001 0.000 0.194 81 E C 1.681 178.322 176.600 0.068 0.000 0.994 81 E CA 1.920 58.354 56.400 0.056 0.000 0.801 81 E CB -0.128 29.599 29.700 0.045 0.000 0.743 81 E HN 0.617 nan 8.360 nan 0.000 0.453 82 M N -0.120 119.515 119.600 0.058 0.000 2.132 82 M HA -0.122 4.359 4.480 0.001 0.000 0.263 82 M C 2.129 178.492 176.300 0.104 0.000 1.065 82 M CA 1.593 56.932 55.300 0.066 0.000 1.122 82 M CB -0.178 32.440 32.600 0.029 0.000 1.365 82 M HN 0.143 nan 8.290 nan 0.000 0.411 83 E N -0.606 119.647 120.200 0.089 0.000 2.051 83 E HA -0.149 4.202 4.350 0.001 0.000 0.192 83 E C 1.910 178.605 176.600 0.159 0.000 0.991 83 E CA 1.708 58.182 56.400 0.124 0.000 0.799 83 E CB -0.172 29.576 29.700 0.080 0.000 0.748 83 E HN 0.477 nan 8.360 nan 0.000 0.449 84 T N 0.639 115.271 114.554 0.131 0.000 2.746 84 T HA -0.130 4.221 4.350 0.001 0.000 0.267 84 T C 2.038 176.830 174.700 0.152 0.000 1.039 84 T CA 1.677 63.864 62.100 0.146 0.000 1.142 84 T CB -0.378 68.565 68.868 0.125 0.000 0.866 84 T HN 0.162 nan 8.240 nan 0.000 0.444 85 T N 0.769 115.408 114.554 0.140 0.000 2.708 85 T HA -0.083 4.268 4.350 0.001 0.000 0.266 85 T C 1.590 176.387 174.700 0.161 0.000 1.037 85 T CA 1.167 63.348 62.100 0.135 0.000 1.146 85 T CB -0.499 68.440 68.868 0.117 0.000 0.865 85 T HN 0.524 nan 8.240 nan 0.000 0.435 86 Y N 2.356 122.694 120.300 0.064 0.000 2.145 86 Y HA -0.138 4.413 4.550 0.002 0.000 0.286 86 Y C 2.166 178.124 175.900 0.096 0.000 1.145 86 Y CA 1.388 59.533 58.100 0.076 0.000 1.148 86 Y CB -0.321 38.175 38.460 0.061 0.000 0.981 86 Y HN 0.310 nan 8.280 nan 0.000 0.507 87 I N -2.193 118.361 120.570 -0.026 0.000 2.394 87 I HA -0.158 4.013 4.170 0.001 0.000 0.251 87 I C 1.986 178.021 176.117 -0.137 0.000 1.136 87 I CA 1.773 62.944 61.300 -0.215 0.000 1.425 87 I CB -0.579 37.254 38.000 -0.277 0.000 1.079 87 I HN 0.164 nan 8.210 nan 0.000 0.425 88 D N 1.552 121.979 120.400 0.044 0.000 2.084 88 D HA -0.259 4.382 4.640 0.001 0.000 0.194 88 D C 2.262 178.608 176.300 0.076 0.000 0.990 88 D CA 1.885 55.972 54.000 0.144 0.000 0.826 88 D CB -0.194 40.703 40.800 0.162 0.000 0.971 88 D HN 0.414 nan 8.370 nan 0.000 0.453 89 M N -0.893 118.724 119.600 0.029 0.000 2.082 89 M HA -0.214 4.267 4.480 0.001 0.000 0.258 89 M C 2.179 178.462 176.300 -0.028 0.000 1.069 89 M CA 1.450 56.746 55.300 -0.007 0.000 1.102 89 M CB -0.315 32.273 32.600 -0.021 0.000 1.336 89 M HN 0.079 nan 8.290 nan 0.000 0.404 90 F N -0.443 119.357 119.950 -0.249 0.000 2.113 90 F HA -0.276 4.252 4.527 0.001 0.000 0.297 90 F C 2.603 178.359 175.800 -0.072 0.000 1.103 90 F CA 1.537 59.402 58.000 -0.225 0.000 1.248 90 F CB -0.328 38.397 39.000 -0.459 0.000 0.999 90 F HN 0.316 nan 8.300 nan 0.000 0.475 91 C N 0.752 120.163 119.300 0.184 0.000 2.440 91 C HA -0.127 4.334 4.460 0.001 0.000 0.278 91 C C 2.797 177.879 174.990 0.154 0.000 1.295 91 C CA 1.152 60.262 59.018 0.153 0.000 1.738 91 C CB -1.099 26.719 27.740 0.131 0.000 1.987 91 C HN 0.444 nan 8.230 nan 0.000 0.492 92 E N 0.263 120.536 120.200 0.122 0.000 2.110 92 E HA -0.088 4.263 4.350 0.001 0.000 0.193 92 E C 2.311 178.966 176.600 0.093 0.000 0.988 92 E CA 1.458 57.915 56.400 0.094 0.000 0.804 92 E CB -0.790 28.947 29.700 0.062 0.000 0.745 92 E HN 0.778 nan 8.360 nan 0.000 0.458 93 G N 1.148 109.999 108.800 0.084 0.000 2.418 93 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 93 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 93 G C 1.856 176.958 174.900 0.338 0.000 1.158 93 G CA 0.923 46.076 45.100 0.087 0.000 0.771 93 G HN 0.178 nan 8.290 nan 0.000 0.545 94 V N 0.812 120.941 119.914 0.358 0.000 2.287 94 V HA -0.224 3.897 4.120 0.001 0.000 0.248 94 V C 2.939 179.147 176.094 0.190 0.000 1.053 94 V CA 2.167 64.590 62.300 0.205 0.000 1.027 94 V CB -0.507 31.336 31.823 0.034 0.000 0.646 94 V HN 0.339 nan 8.190 nan 0.000 0.447 95 R N -0.192 120.407 120.500 0.166 0.000 2.105 95 R HA -0.176 4.165 4.340 0.001 0.000 0.239 95 R C 2.073 178.493 176.300 0.200 0.000 1.135 95 R CA 1.707 57.911 56.100 0.173 0.000 0.967 95 R CB -0.478 29.897 30.300 0.125 0.000 0.861 95 R HN 0.515 nan 8.270 nan 0.000 0.442 96 D N 0.733 121.232 120.400 0.164 0.000 2.117 96 D HA -0.148 4.493 4.640 0.001 0.000 0.197 96 D C 1.793 178.203 176.300 0.184 0.000 0.987 96 D CA 0.843 54.925 54.000 0.136 0.000 0.829 96 D CB -0.160 40.685 40.800 0.075 0.000 0.961 96 D HN 0.041 nan 8.370 nan 0.000 0.460 97 L N 0.212 121.578 121.223 0.238 0.000 2.046 97 L HA -0.150 4.191 4.340 0.001 0.000 0.208 97 L C 2.120 179.208 176.870 0.364 0.000 1.077 97 L CA 1.836 56.844 54.840 0.281 0.000 0.747 97 L CB -0.748 41.477 42.059 0.276 0.000 0.896 97 L HN 0.057 nan 8.230 nan 0.000 0.432 98 H N -1.478 117.733 119.070 0.235 0.000 2.421 98 H HA -0.095 4.462 4.556 0.001 0.000 0.298 98 H C 2.099 177.593 175.328 0.277 0.000 1.087 98 H CA 1.804 58.010 56.048 0.264 0.000 1.330 98 H CB -0.108 29.756 29.762 0.169 0.000 1.388 98 H HN 0.200 nan 8.280 nan 0.000 0.526 99 V N 0.606 120.636 119.914 0.194 0.000 2.343 99 V HA -0.256 3.865 4.120 0.001 0.000 0.247 99 V C 2.260 178.405 176.094 0.086 0.000 1.051 99 V CA 2.164 64.526 62.300 0.102 0.000 1.036 99 V CB -0.340 31.544 31.823 0.103 0.000 0.654 99 V HN 0.428 nan 8.190 nan 0.000 0.451 100 K N -0.901 119.596 120.400 0.162 0.000 2.026 100 K HA -0.223 4.098 4.320 0.001 0.000 0.208 100 K C 2.196 178.831 176.600 0.058 0.000 1.048 100 K CA 2.061 58.458 56.287 0.183 0.000 0.929 100 K CB -0.439 32.269 32.500 0.347 0.000 0.713 100 K HN 0.567 nan 8.250 nan 0.000 0.439 101 Y N 2.214 122.507 120.300 -0.011 0.000 2.097 101 Y HA -0.292 4.259 4.550 0.002 0.000 0.282 101 Y C 2.549 178.278 175.900 -0.285 0.000 1.152 101 Y CA 2.348 60.303 58.100 -0.242 0.000 1.136 101 Y CB -0.679 37.771 38.460 -0.016 0.000 0.975 101 Y HN 0.175 nan 8.280 nan 0.000 0.498 102 T N -0.866 113.565 114.554 -0.206 0.000 2.904 102 T HA -0.146 4.205 4.350 0.001 0.000 0.267 102 T C 2.094 176.766 174.700 -0.048 0.000 1.059 102 T CA 1.099 63.105 62.100 -0.157 0.000 1.137 102 T CB -0.500 68.365 68.868 -0.005 0.000 0.879 102 T HN 0.392 nan 8.240 nan 0.000 0.467 103 R N 0.611 121.067 120.500 -0.073 0.000 2.083 103 R HA -0.078 4.263 4.340 0.001 0.000 0.237 103 R C 2.473 178.712 176.300 -0.102 0.000 1.137 103 R CA 1.642 57.714 56.100 -0.047 0.000 0.951 103 R CB -0.596 29.686 30.300 -0.031 0.000 0.851 103 R HN 0.424 nan 8.270 nan 0.000 0.434 104 M N 0.784 120.244 119.600 -0.232 0.000 2.086 104 M HA -0.158 4.323 4.480 0.001 0.000 0.261 104 M C 2.034 178.185 176.300 -0.249 0.000 1.067 104 M CA 1.507 56.637 55.300 -0.283 0.000 1.116 104 M CB -0.429 31.856 32.600 -0.525 0.000 1.348 104 M HN 0.154 nan 8.290 nan 0.000 0.407 105 I N -0.079 120.253 120.570 -0.397 0.000 2.163 105 I HA -0.313 3.858 4.170 0.001 0.000 0.243 105 I C 2.242 178.136 176.117 -0.371 0.000 1.085 105 I CA 1.781 62.825 61.300 -0.427 0.000 1.347 105 I CB -1.619 35.904 38.000 -0.795 0.000 1.044 105 I HN 0.307 nan 8.210 nan 0.000 0.408 106 Y N -0.528 119.664 120.300 -0.179 0.000 2.448 106 Y HA 0.059 4.610 4.550 0.001 0.000 0.289 106 Y C 2.452 178.297 175.900 -0.091 0.000 1.114 106 Y CA 0.598 58.619 58.100 -0.131 0.000 1.235 106 Y CB 0.011 38.396 38.460 -0.125 0.000 1.045 106 Y HN 0.041 nan 8.280 nan 0.000 0.554 107 M N -1.934 117.695 119.600 0.049 0.000 2.379 107 M HA 0.380 4.861 4.480 0.001 0.000 0.265 107 M C 0.594 176.895 176.300 0.001 0.000 1.095 107 M CA 0.349 55.662 55.300 0.022 0.000 1.075 107 M CB 1.021 33.628 32.600 0.012 0.000 1.443 107 M HN 0.061 nan 8.290 nan 0.000 0.519 108 A N -0.931 121.882 122.820 -0.011 0.000 3.066 108 A HA 0.192 4.513 4.320 0.001 0.000 0.194 108 A C 0.203 177.775 177.584 -0.020 0.000 0.972 108 A CA -0.522 51.506 52.037 -0.014 0.000 1.183 108 A CB -0.831 18.152 19.000 -0.028 0.000 1.269 108 A HN 0.404 nan 8.150 nan 0.000 0.567 109 Y N 1.088 121.311 120.300 -0.129 0.000 2.224 109 Y HA -0.198 4.353 4.550 0.002 0.000 0.289 109 Y C 1.823 177.667 175.900 -0.094 0.000 1.146 109 Y CA 2.868 60.879 58.100 -0.149 0.000 1.182 109 Y CB 0.267 38.621 38.460 -0.176 0.000 0.983 109 Y HN 0.517 nan 8.280 nan 0.000 0.524 110 E N -1.190 119.021 120.200 0.018 0.000 2.158 110 E HA -0.085 4.266 4.350 0.001 0.000 0.191 110 E C 2.165 178.717 176.600 -0.079 0.000 0.982 110 E CA 1.700 58.083 56.400 -0.029 0.000 0.823 110 E CB -0.289 29.437 29.700 0.043 0.000 0.766 110 E HN 0.595 nan 8.360 nan 0.000 0.468 111 T N -2.658 111.859 114.554 -0.062 0.000 3.037 111 T HA 0.171 4.522 4.350 0.001 0.000 0.252 111 T C 1.456 176.120 174.700 -0.059 0.000 1.073 111 T CA 0.204 62.275 62.100 -0.050 0.000 1.091 111 T CB 0.165 69.018 68.868 -0.025 0.000 0.935 111 T HN -0.013 nan 8.240 nan 0.000 0.488 112 E N 0.216 120.364 120.200 -0.088 0.000 2.539 112 E HA 0.223 4.574 4.350 0.001 0.000 0.215 112 E C 1.815 178.370 176.600 -0.075 0.000 0.965 112 E CA -0.249 56.115 56.400 -0.060 0.000 1.019 112 E CB 0.373 30.044 29.700 -0.048 0.000 1.059 112 E HN 0.428 nan 8.360 nan 0.000 0.496 113 K N 1.584 121.862 120.400 -0.203 0.000 2.026 113 K HA -0.221 4.100 4.320 0.001 0.000 0.208 113 K C 1.553 178.126 176.600 -0.046 0.000 1.048 113 K CA 2.015 58.161 56.287 -0.234 0.000 0.929 113 K CB 0.045 32.194 32.500 -0.586 0.000 0.713 113 K HN -0.061 nan 8.250 nan 0.000 0.439 114 D N -0.163 120.199 120.400 -0.063 0.000 2.097 114 D HA -0.052 4.588 4.640 0.001 0.000 0.197 114 D C -1.040 175.277 176.300 0.028 0.000 0.984 114 D CA 0.860 54.853 54.000 -0.011 0.000 0.826 114 D CB -0.513 40.271 40.800 -0.027 0.000 0.973 114 D HN 0.195 nan 8.370 nan 0.000 0.460 115 P HA -0.138 nan 4.420 nan 0.000 0.218 115 P C 0.959 178.310 177.300 0.086 0.000 1.148 115 P CA 0.980 64.107 63.100 0.045 0.000 0.822 115 P CB -0.178 31.545 31.700 0.039 0.000 0.784 116 Y N 0.196 120.491 120.300 -0.009 0.000 2.145 116 Y HA -0.178 4.373 4.550 0.002 0.000 0.286 116 Y C 2.155 178.087 175.900 0.054 0.000 1.145 116 Y CA 1.489 59.603 58.100 0.024 0.000 1.148 116 Y CB -0.729 37.741 38.460 0.016 0.000 0.981 116 Y HN -0.211 nan 8.280 nan 0.000 0.507 117 I N 0.018 120.652 120.570 0.106 0.000 2.286 117 I HA -0.285 3.886 4.170 0.001 0.000 0.248 117 I C 2.096 178.212 176.117 -0.001 0.000 1.115 117 I CA 1.639 62.967 61.300 0.048 0.000 1.392 117 I CB -0.230 37.833 38.000 0.104 0.000 1.065 117 I HN 0.154 nan 8.210 nan 0.000 0.418 118 K N -0.471 119.932 120.400 0.006 0.000 2.166 118 K HA 0.100 4.420 4.320 0.001 0.000 0.201 118 K C 1.697 178.290 176.600 -0.010 0.000 1.052 118 K CA 0.831 57.120 56.287 0.005 0.000 0.969 118 K CB 0.322 32.828 32.500 0.010 0.000 0.761 118 K HN 0.049 nan 8.250 nan 0.000 0.459 119 S N -0.567 115.118 115.700 -0.024 0.000 2.632 119 S HA 0.239 4.710 4.470 0.001 0.000 0.237 119 S C 0.958 175.531 174.600 -0.045 0.000 1.037 119 S CA -0.242 57.945 58.200 -0.022 0.000 1.009 119 S CB 0.677 63.875 63.200 -0.003 0.000 0.974 119 S HN 0.058 nan 8.310 nan 0.000 0.544 120 I N 0.266 120.770 120.570 -0.110 0.000 3.570 120 I HA 0.230 4.401 4.170 0.001 0.000 0.270 120 I C 1.843 177.812 176.117 -0.248 0.000 1.162 120 I CA 0.399 61.604 61.300 -0.158 0.000 1.413 120 I CB -1.104 36.810 38.000 -0.142 0.000 1.437 120 I HN 0.213 nan 8.210 nan 0.000 0.457 121 L N 2.958 123.927 121.223 -0.423 0.000 2.012 121 L HA -0.050 4.291 4.340 0.001 0.000 0.210 121 L C -0.671 176.110 176.870 -0.147 0.000 1.073 121 L CA 2.564 57.184 54.840 -0.368 0.000 0.748 121 L CB -1.840 39.996 42.059 -0.372 0.000 0.891 121 L HN 0.036 nan 8.230 nan 0.000 0.431 122 P HA -0.102 nan 4.420 nan 0.000 0.215 122 P C 1.617 178.962 177.300 0.076 0.000 1.153 122 P CA 1.811 64.988 63.100 0.127 0.000 0.853 122 P CB -0.393 31.395 31.700 0.147 0.000 0.788 123 G N -0.138 108.661 108.800 -0.002 0.000 2.432 123 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 123 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 123 G C 1.474 176.309 174.900 -0.109 0.000 1.135 123 G CA 0.580 45.661 45.100 -0.032 0.000 0.767 123 G HN 0.192 nan 8.290 nan 0.000 0.550 124 E N 0.516 120.633 120.200 -0.138 0.000 2.072 124 E HA 0.015 4.366 4.350 0.001 0.000 0.190 124 E C 2.692 179.168 176.600 -0.207 0.000 0.982 124 E CA 0.329 56.621 56.400 -0.180 0.000 0.803 124 E CB -0.391 29.242 29.700 -0.112 0.000 0.755 124 E HN 0.436 nan 8.360 nan 0.000 0.453 125 L N 0.527 121.598 121.223 -0.254 0.000 2.093 125 L HA -0.104 4.237 4.340 0.001 0.000 0.208 125 L C 2.480 178.983 176.870 -0.613 0.000 1.085 125 L CA 0.996 55.563 54.840 -0.456 0.000 0.755 125 L CB -0.532 40.998 42.059 -0.882 0.000 0.904 125 L HN 0.049 nan 8.230 nan 0.000 0.435 126 A N 0.289 122.844 122.820 -0.442 0.000 1.933 126 A HA -0.225 4.096 4.320 0.001 0.000 0.218 126 A C 2.314 179.819 177.584 -0.131 0.000 1.175 126 A CA 1.671 53.646 52.037 -0.103 0.000 0.628 126 A CB -0.309 18.767 19.000 0.127 0.000 0.814 126 A HN 0.320 nan 8.150 nan 0.000 0.444 127 K N -1.171 119.081 120.400 -0.246 0.000 2.057 127 K HA -0.092 4.229 4.320 0.001 0.000 0.207 127 K C 1.600 177.964 176.600 -0.394 0.000 1.049 127 K CA 1.726 57.805 56.287 -0.347 0.000 0.931 127 K CB -0.369 31.824 32.500 -0.511 0.000 0.714 127 K HN 0.558 nan 8.250 nan 0.000 0.440 128 F N 1.004 120.785 119.950 -0.281 0.000 2.186 128 F HA -0.167 4.361 4.527 0.001 0.000 0.299 128 F C 2.515 178.228 175.800 -0.146 0.000 1.090 128 F CA 0.923 58.747 58.000 -0.293 0.000 1.307 128 F CB -0.081 38.756 39.000 -0.270 0.000 1.019 128 F HN 0.074 nan 8.300 nan 0.000 0.489 129 E N 1.151 121.373 120.200 0.038 0.000 2.077 129 E HA -0.246 4.105 4.350 0.001 0.000 0.193 129 E C 2.080 178.736 176.600 0.094 0.000 0.989 129 E CA 1.567 58.023 56.400 0.092 0.000 0.800 129 E CB -0.168 29.637 29.700 0.174 0.000 0.746 129 E HN 0.268 nan 8.360 nan 0.000 0.452 130 K N -0.163 120.264 120.400 0.044 0.000 2.057 130 K HA -0.079 4.242 4.320 0.001 0.000 0.206 130 K C 2.238 178.865 176.600 0.046 0.000 1.050 130 K CA 1.189 57.497 56.287 0.035 0.000 0.935 130 K CB -0.232 32.266 32.500 -0.005 0.000 0.715 130 K HN 0.234 nan 8.250 nan 0.000 0.439 131 L N 0.980 122.213 121.223 0.016 0.000 2.056 131 L HA -0.154 4.187 4.340 0.001 0.000 0.207 131 L C 2.351 179.387 176.870 0.277 0.000 1.078 131 L CA 0.757 55.640 54.840 0.072 0.000 0.749 131 L CB -0.299 41.661 42.059 -0.164 0.000 0.901 131 L HN 0.311 nan 8.230 nan 0.000 0.433 132 L N 0.512 121.918 121.223 0.305 0.000 2.081 132 L HA -0.184 4.157 4.340 0.001 0.000 0.212 132 L C 2.520 179.509 176.870 0.200 0.000 1.080 132 L CA 2.076 57.113 54.840 0.329 0.000 0.754 132 L CB -0.820 41.361 42.059 0.203 0.000 0.893 132 L HN 0.208 nan 8.230 nan 0.000 0.433 133 A N -1.641 121.265 122.820 0.144 0.000 2.172 133 A HA -0.150 4.171 4.320 0.001 0.000 0.216 133 A C 2.177 179.802 177.584 0.067 0.000 1.154 133 A CA 1.579 53.672 52.037 0.093 0.000 0.701 133 A CB -1.166 17.879 19.000 0.075 0.000 0.789 133 A HN 0.642 nan 8.150 nan 0.000 0.465 134 T N -2.720 111.882 114.554 0.081 0.000 3.085 134 T HA 0.099 4.450 4.350 0.001 0.000 0.263 134 T C 0.811 175.475 174.700 -0.059 0.000 1.127 134 T CA 0.272 62.375 62.100 0.006 0.000 1.103 134 T CB -0.102 68.762 68.868 -0.008 0.000 0.921 134 T HN 0.415 nan 8.240 nan 0.000 0.510 135 R N 0.341 120.825 120.500 -0.027 0.000 2.476 135 R HA 0.514 4.855 4.340 0.001 0.000 0.305 135 R C 0.600 176.897 176.300 -0.004 0.000 0.965 135 R CA -0.255 55.812 56.100 -0.054 0.000 0.867 135 R CB 1.618 31.864 30.300 -0.091 0.000 1.176 135 R HN 0.303 nan 8.270 nan 0.000 0.447 136 G N 2.812 111.606 108.800 -0.010 0.000 2.198 136 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 136 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 136 G C 0.339 175.249 174.900 0.018 0.000 1.025 136 G CA 0.366 45.468 45.100 0.004 0.000 0.769 136 G HN 0.869 nan 8.290 nan 0.000 0.507 137 N N -1.574 117.137 118.700 0.018 0.000 2.678 137 N HA -0.250 4.491 4.740 0.001 0.000 0.250 137 N C 1.746 177.287 175.510 0.051 0.000 1.136 137 N CA 2.602 55.671 53.050 0.031 0.000 0.757 137 N CB -1.272 37.230 38.487 0.026 0.000 1.135 137 N HN 2.257 nan 8.380 nan 0.000 0.565 138 G N -0.411 108.425 108.800 0.059 0.000 2.168 138 G HA2 -0.384 3.577 3.960 0.001 0.000 0.257 138 G HA3 -0.384 3.577 3.960 0.001 0.000 0.257 138 G C 0.824 175.777 174.900 0.089 0.000 0.997 138 G CA 0.827 45.975 45.100 0.081 0.000 0.708 138 G HN 0.603 nan 8.290 nan 0.000 0.520 139 R N -0.736 119.806 120.500 0.069 0.000 2.334 139 R HA 0.255 4.596 4.340 0.001 0.000 0.216 139 R C 1.457 177.795 176.300 0.063 0.000 0.905 139 R CA 0.708 56.849 56.100 0.068 0.000 1.064 139 R CB 0.196 30.523 30.300 0.046 0.000 1.046 139 R HN 0.614 nan 8.270 nan 0.000 0.508 140 N N -0.892 117.849 118.700 0.068 0.000 2.457 140 N HA 0.304 5.044 4.740 0.001 0.000 0.117 140 N C -0.610 174.970 175.510 0.117 0.000 1.604 140 N CA -0.489 52.592 53.050 0.051 0.000 1.162 140 N CB 0.696 39.190 38.487 0.012 0.000 1.047 140 N HN -0.173 nan 8.380 nan 0.000 0.345 141 L N 0.987 122.256 121.223 0.077 0.000 2.299 141 L HA 0.426 4.766 4.340 0.001 0.000 0.268 141 L C 1.316 178.196 176.870 0.017 0.000 1.012 141 L CA -0.680 54.235 54.840 0.125 0.000 0.816 141 L CB 1.077 43.143 42.059 0.012 0.000 1.355 141 L HN 0.452 nan 8.230 nan 0.000 0.457 142 I N 0.220 120.724 120.570 -0.109 0.000 2.264 142 I HA -0.260 3.911 4.170 0.001 0.000 0.248 142 I C 1.832 177.936 176.117 -0.020 0.000 1.111 142 I CA 1.666 62.819 61.300 -0.245 0.000 1.382 142 I CB -0.020 37.599 38.000 -0.635 0.000 1.060 142 I HN 0.445 nan 8.210 nan 0.000 0.418 143 L N -0.187 121.022 121.223 -0.024 0.000 2.592 143 L HA 0.222 4.563 4.340 0.001 0.000 0.227 143 L C 1.318 178.184 176.870 -0.006 0.000 1.127 143 L CA 0.379 55.228 54.840 0.015 0.000 0.884 143 L CB -0.319 41.745 42.059 0.009 0.000 1.065 143 L HN 0.526 nan 8.230 nan 0.000 0.457 144 G N 0.387 109.184 108.800 -0.005 0.000 2.947 144 G HA2 -0.293 3.667 3.960 0.001 0.000 0.251 144 G HA3 -0.293 3.667 3.960 0.001 0.000 0.251 144 G C 0.312 175.205 174.900 -0.012 0.000 1.481 144 G CA 0.131 45.227 45.100 -0.006 0.000 1.006 144 G HN 0.168 nan 8.290 nan 0.000 0.561 145 D N 1.675 122.064 120.400 -0.017 0.000 2.289 145 D HA 0.143 4.784 4.640 0.001 0.000 0.207 145 D C 1.077 177.357 176.300 -0.034 0.000 0.966 145 D CA 0.881 54.867 54.000 -0.024 0.000 0.868 145 D CB 0.140 40.928 40.800 -0.020 0.000 0.943 145 D HN 0.401 nan 8.370 nan 0.000 0.514 146 K N 0.859 121.242 120.400 -0.030 0.000 2.211 146 K HA 0.331 4.652 4.320 0.001 0.000 0.275 146 K C 0.026 176.594 176.600 -0.053 0.000 1.024 146 K CA -0.660 55.607 56.287 -0.033 0.000 0.887 146 K CB 2.489 34.981 32.500 -0.013 0.000 1.084 146 K HN -0.033 nan 8.250 nan 0.000 0.463 147 I N 2.179 122.702 120.570 -0.078 0.000 2.836 147 I HA -0.044 4.127 4.170 0.001 0.000 0.285 147 I C 0.061 176.128 176.117 -0.083 0.000 1.174 147 I CA 0.778 62.001 61.300 -0.129 0.000 1.405 147 I CB 0.631 38.520 38.000 -0.185 0.000 1.385 147 I HN 0.797 nan 8.210 nan 0.000 0.594 148 S N 4.260 119.888 115.700 -0.119 0.000 2.685 148 S HA 0.269 4.740 4.470 0.001 0.000 0.282 148 S C 0.396 175.015 174.600 0.030 0.000 1.159 148 S CA -0.392 57.798 58.200 -0.017 0.000 0.833 148 S CB 0.808 63.954 63.200 -0.091 0.000 1.151 148 S HN 0.719 nan 8.310 nan 0.000 0.485 149 Y N -0.184 120.254 120.300 0.231 0.000 2.274 149 Y HA 0.172 4.722 4.550 0.002 0.000 0.290 149 Y C 2.254 178.286 175.900 0.219 0.000 1.145 149 Y CA 1.085 59.431 58.100 0.411 0.000 1.203 149 Y CB -1.118 37.543 38.460 0.336 0.000 0.984 149 Y HN 0.733 nan 8.280 nan 0.000 0.533 150 A N 1.025 123.523 122.820 -0.536 0.000 2.019 150 A HA -0.185 4.136 4.320 0.001 0.000 0.219 150 A C 1.883 179.325 177.584 -0.236 0.000 1.164 150 A CA 1.723 53.507 52.037 -0.422 0.000 0.644 150 A CB -0.772 17.863 19.000 -0.607 0.000 0.805 150 A HN 0.596 nan 8.150 nan 0.000 0.449 151 D N -1.006 119.242 120.400 -0.255 0.000 2.144 151 D HA -0.172 4.469 4.640 0.001 0.000 0.199 151 D C 1.603 177.885 176.300 -0.031 0.000 0.984 151 D CA 1.488 55.408 54.000 -0.133 0.000 0.834 151 D CB -0.330 40.306 40.800 -0.275 0.000 0.955 151 D HN 0.709 nan 8.370 nan 0.000 0.465 152 Y N 1.396 121.781 120.300 0.143 0.000 2.242 152 Y HA -0.095 4.456 4.550 0.002 0.000 0.291 152 Y C 2.634 178.648 175.900 0.189 0.000 1.137 152 Y CA 0.824 59.039 58.100 0.193 0.000 1.181 152 Y CB -0.297 38.265 38.460 0.171 0.000 0.989 152 Y HN -0.075 nan 8.280 nan 0.000 0.527 153 A N -0.012 122.957 122.820 0.248 0.000 1.873 153 A HA -0.163 4.158 4.320 0.001 0.000 0.215 153 A C 2.123 179.744 177.584 0.062 0.000 1.186 153 A CA 1.511 53.623 52.037 0.124 0.000 0.616 153 A CB -0.985 18.073 19.000 0.098 0.000 0.823 153 A HN 0.416 nan 8.150 nan 0.000 0.442 154 L N -1.214 120.031 121.223 0.037 0.000 2.046 154 L HA -0.086 4.255 4.340 0.001 0.000 0.208 154 L C 2.205 179.179 176.870 0.173 0.000 1.077 154 L CA 2.214 57.028 54.840 -0.042 0.000 0.747 154 L CB -0.787 41.123 42.059 -0.248 0.000 0.896 154 L HN 0.482 nan 8.230 nan 0.000 0.432 155 F N 0.384 120.481 119.950 0.244 0.000 2.069 155 F HA -0.297 4.231 4.527 0.002 0.000 0.298 155 F C 2.511 178.423 175.800 0.188 0.000 1.113 155 F CA 1.873 60.034 58.000 0.268 0.000 1.214 155 F CB -0.083 38.992 39.000 0.124 0.000 0.978 155 F HN 0.269 nan 8.300 nan 0.000 0.474 156 E N 0.665 120.805 120.200 -0.101 0.000 2.077 156 E HA -0.260 4.091 4.350 0.001 0.000 0.193 156 E C 1.951 178.457 176.600 -0.156 0.000 0.989 156 E CA 1.676 57.947 56.400 -0.216 0.000 0.800 156 E CB -0.335 29.327 29.700 -0.063 0.000 0.746 156 E HN 0.452 nan 8.360 nan 0.000 0.452 157 E N 0.012 120.159 120.200 -0.088 0.000 2.072 157 E HA -0.084 4.266 4.350 0.001 0.000 0.191 157 E C 2.020 178.616 176.600 -0.006 0.000 0.985 157 E CA 1.139 57.511 56.400 -0.046 0.000 0.801 157 E CB -0.285 29.360 29.700 -0.093 0.000 0.750 157 E HN 0.375 nan 8.360 nan 0.000 0.452 158 L N 0.200 121.391 121.223 -0.053 0.000 2.083 158 L HA -0.175 4.166 4.340 0.001 0.000 0.209 158 L C 2.170 178.985 176.870 -0.091 0.000 1.083 158 L CA 1.604 56.420 54.840 -0.039 0.000 0.752 158 L CB -0.403 41.700 42.059 0.074 0.000 0.899 158 L HN 0.178 nan 8.230 nan 0.000 0.433 159 D N -0.094 120.226 120.400 -0.133 0.000 2.097 159 D HA -0.169 4.471 4.640 0.001 0.000 0.197 159 D C 2.179 178.415 176.300 -0.106 0.000 0.984 159 D CA 1.507 55.422 54.000 -0.142 0.000 0.826 159 D CB 0.147 40.796 40.800 -0.252 0.000 0.973 159 D HN 0.173 nan 8.370 nan 0.000 0.460 160 V N -1.628 118.214 119.914 -0.120 0.000 2.515 160 V HA -0.150 3.971 4.120 0.001 0.000 0.250 160 V C 1.954 177.939 176.094 -0.183 0.000 1.058 160 V CA 1.621 63.825 62.300 -0.161 0.000 1.064 160 V CB -0.824 30.821 31.823 -0.297 0.000 0.675 160 V HN 0.340 nan 8.190 nan 0.000 0.461 161 H N 0.128 119.118 119.070 -0.133 0.000 2.462 161 H HA 0.012 4.569 4.556 0.002 0.000 0.292 161 H C 2.369 177.702 175.328 0.008 0.000 1.049 161 H CA 1.841 57.883 56.048 -0.010 0.000 1.334 161 H CB 0.187 29.948 29.762 -0.002 0.000 1.404 161 H HN 0.574 nan 8.280 nan 0.000 0.544 162 Q N 0.268 120.085 119.800 0.029 0.000 2.230 162 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 162 Q C 2.366 178.358 176.000 -0.012 0.000 0.963 162 Q CA 0.536 56.323 55.803 -0.027 0.000 0.866 162 Q CB 0.273 28.923 28.738 -0.147 0.000 0.931 162 Q HN 0.489 nan 8.270 nan 0.000 0.452 163 I N 0.283 120.851 120.570 -0.003 0.000 2.252 163 I HA -0.277 3.894 4.170 0.001 0.000 0.245 163 I C 2.244 178.392 176.117 0.051 0.000 1.102 163 I CA 0.647 61.957 61.300 0.017 0.000 1.385 163 I CB -0.140 37.871 38.000 0.018 0.000 1.064 163 I HN 0.193 nan 8.210 nan 0.000 0.414 164 L N 0.561 121.833 121.223 0.082 0.000 2.017 164 L HA -0.107 4.234 4.340 0.001 0.000 0.208 164 L C 0.694 177.631 176.870 0.111 0.000 1.073 164 L CA 1.874 56.791 54.840 0.128 0.000 0.745 164 L CB -0.115 42.055 42.059 0.184 0.000 0.894 164 L HN 0.206 nan 8.230 nan 0.000 0.432 165 D N -2.092 118.372 120.400 0.107 0.000 2.358 165 D HA 0.264 4.905 4.640 0.001 0.000 0.253 165 D C -2.061 174.267 176.300 0.046 0.000 1.288 165 D CA -2.214 51.844 54.000 0.097 0.000 0.950 165 D CB 1.399 42.283 40.800 0.141 0.000 1.197 165 D HN -0.099 nan 8.370 nan 0.000 0.550 166 P HA -0.147 nan 4.420 nan 0.000 0.218 166 P C 0.614 177.786 177.300 -0.214 0.000 1.146 166 P CA 1.095 64.098 63.100 -0.161 0.000 0.813 166 P CB 0.117 31.651 31.700 -0.278 0.000 0.778 167 H N -2.092 117.007 119.070 0.049 0.000 2.529 167 H HA 0.118 4.675 4.556 0.001 0.000 0.277 167 H C 1.798 177.168 175.328 0.070 0.000 1.004 167 H CA 0.283 56.360 56.048 0.048 0.000 1.167 167 H CB -0.635 29.148 29.762 0.035 0.000 1.445 167 H HN 0.311 nan 8.280 nan 0.000 0.554 168 C N -0.248 119.154 119.300 0.170 0.000 2.419 168 C HA 0.025 4.486 4.460 0.001 0.000 0.281 168 C C 2.114 177.271 174.990 0.278 0.000 1.336 168 C CA 0.085 59.222 59.018 0.199 0.000 1.770 168 C CB -1.380 26.462 27.740 0.170 0.000 1.929 168 C HN 0.369 nan 8.230 nan 0.000 0.509 169 L N 0.771 122.126 121.223 0.220 0.000 2.607 169 L HA 0.139 4.480 4.340 0.001 0.000 0.228 169 L C 1.766 178.762 176.870 0.210 0.000 1.123 169 L CA 0.243 55.255 54.840 0.286 0.000 0.890 169 L CB -0.626 41.532 42.059 0.165 0.000 1.103 169 L HN 0.174 nan 8.230 nan 0.000 0.468 170 D N 1.677 122.161 120.400 0.141 0.000 2.149 170 D HA -0.197 4.444 4.640 0.001 0.000 0.194 170 D C 1.562 177.849 176.300 -0.023 0.000 1.001 170 D CA 1.554 55.599 54.000 0.075 0.000 0.849 170 D CB 0.083 40.929 40.800 0.076 0.000 0.939 170 D HN 0.278 nan 8.370 nan 0.000 0.449 171 K N -0.880 119.414 120.400 -0.177 0.000 2.397 171 K HA 0.168 4.489 4.320 0.001 0.000 0.202 171 K C -0.281 175.980 176.600 -0.565 0.000 1.022 171 K CA -0.206 55.854 56.287 -0.378 0.000 1.141 171 K CB 0.444 32.648 32.500 -0.492 0.000 0.857 171 K HN 0.068 nan 8.250 nan 0.000 0.514 172 F N 1.635 121.613 119.950 0.046 0.000 2.453 172 F HA 0.221 4.749 4.527 0.002 0.000 0.358 172 F C -1.640 174.201 175.800 0.067 0.000 1.129 172 F CA -2.258 55.775 58.000 0.053 0.000 1.200 172 F CB 1.296 40.330 39.000 0.056 0.000 1.431 172 F HN -0.095 nan 8.300 nan 0.000 0.503 173 P HA -0.181 nan 4.420 nan 0.000 0.215 173 P C 1.650 179.047 177.300 0.162 0.000 1.153 173 P CA 1.467 64.648 63.100 0.136 0.000 0.853 173 P CB 0.515 32.267 31.700 0.088 0.000 0.788 174 L N -1.154 120.173 121.223 0.173 0.000 2.017 174 L HA -0.133 4.208 4.340 0.001 0.000 0.208 174 L C 2.893 179.890 176.870 0.212 0.000 1.073 174 L CA 1.284 56.226 54.840 0.171 0.000 0.745 174 L CB -1.077 41.071 42.059 0.147 0.000 0.894 174 L HN -0.109 nan 8.230 nan 0.000 0.432 175 L N -0.164 121.187 121.223 0.214 0.000 2.093 175 L HA -0.201 4.140 4.340 0.001 0.000 0.208 175 L C 2.739 179.783 176.870 0.291 0.000 1.085 175 L CA 1.199 56.169 54.840 0.216 0.000 0.755 175 L CB -0.495 41.637 42.059 0.122 0.000 0.904 175 L HN 0.264 nan 8.230 nan 0.000 0.435 176 K N 0.325 120.875 120.400 0.251 0.000 2.032 176 K HA -0.168 4.153 4.320 0.001 0.000 0.209 176 K C 1.956 178.700 176.600 0.241 0.000 1.048 176 K CA 1.664 58.088 56.287 0.230 0.000 0.927 176 K CB 0.016 32.624 32.500 0.180 0.000 0.712 176 K HN 0.102 nan 8.250 nan 0.000 0.441 177 V N 1.046 121.083 119.914 0.205 0.000 2.453 177 V HA -0.187 3.934 4.120 0.001 0.000 0.247 177 V C 2.032 178.216 176.094 0.150 0.000 1.048 177 V CA 1.631 64.022 62.300 0.152 0.000 1.049 177 V CB -0.654 31.241 31.823 0.120 0.000 0.672 177 V HN 0.333 nan 8.190 nan 0.000 0.457 178 F N 1.254 121.251 119.950 0.079 0.000 2.126 178 F HA -0.268 4.260 4.527 0.001 0.000 0.299 178 F C 2.476 178.321 175.800 0.076 0.000 1.096 178 F CA 2.424 60.452 58.000 0.046 0.000 1.255 178 F CB -0.439 38.589 39.000 0.047 0.000 0.997 178 F HN 0.304 nan 8.300 nan 0.000 0.479 179 H N -0.267 118.915 119.070 0.186 0.000 2.321 179 H HA -0.191 4.366 4.556 0.001 0.000 0.300 179 H C 2.314 177.669 175.328 0.046 0.000 1.087 179 H CA 2.265 58.431 56.048 0.197 0.000 1.319 179 H CB -0.414 29.510 29.762 0.269 0.000 1.379 179 H HN 0.377 nan 8.280 nan 0.000 0.501 180 Q N 0.681 120.513 119.800 0.053 0.000 2.096 180 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 180 Q C 2.556 178.448 176.000 -0.181 0.000 0.982 180 Q CA 2.052 57.835 55.803 -0.034 0.000 0.850 180 Q CB -0.288 28.474 28.738 0.039 0.000 0.901 180 Q HN 0.482 nan 8.270 nan 0.000 0.422 181 R N -1.116 119.245 120.500 -0.231 0.000 2.073 181 R HA -0.103 4.237 4.340 0.001 0.000 0.234 181 R C 2.036 178.064 176.300 -0.454 0.000 1.134 181 R CA 1.694 57.617 56.100 -0.295 0.000 0.952 181 R CB -0.111 30.017 30.300 -0.287 0.000 0.850 181 R HN 0.331 nan 8.270 nan 0.000 0.433 182 M N 1.286 120.455 119.600 -0.718 0.000 2.132 182 M HA -0.149 4.332 4.480 0.001 0.000 0.263 182 M C 2.135 177.886 176.300 -0.915 0.000 1.065 182 M CA 1.787 56.503 55.300 -0.974 0.000 1.122 182 M CB -0.718 30.991 32.600 -1.484 0.000 1.365 182 M HN 0.143 nan 8.290 nan 0.000 0.411 183 K N -0.446 119.490 120.400 -0.774 0.000 2.280 183 K HA -0.142 4.179 4.320 0.001 0.000 0.202 183 K C 0.974 177.435 176.600 -0.230 0.000 1.047 183 K CA 1.628 57.678 56.287 -0.395 0.000 0.942 183 K CB -0.229 32.164 32.500 -0.180 0.000 0.739 183 K HN 0.138 nan 8.250 nan 0.000 0.457 184 D N 0.871 121.128 120.400 -0.239 0.000 2.347 184 D HA 0.009 4.650 4.640 0.001 0.000 0.213 184 D C -0.075 176.134 176.300 -0.152 0.000 0.985 184 D CA 0.275 54.183 54.000 -0.154 0.000 0.879 184 D CB 0.092 40.814 40.800 -0.129 0.000 0.919 184 D HN 0.197 nan 8.370 nan 0.000 0.526 185 R N 1.288 121.664 120.500 -0.208 0.000 2.458 185 R HA 0.040 4.381 4.340 0.001 0.000 0.303 185 R C -1.517 174.719 176.300 -0.106 0.000 1.013 185 R CA -0.864 55.137 56.100 -0.165 0.000 1.026 185 R CB 0.453 30.630 30.300 -0.205 0.000 0.948 185 R HN -0.010 nan 8.270 nan 0.000 0.417 186 P HA -0.218 nan 4.420 nan 0.000 0.216 186 P C 0.443 177.731 177.300 -0.021 0.000 1.153 186 P CA 1.436 64.510 63.100 -0.042 0.000 0.858 186 P CB 0.238 31.916 31.700 -0.037 0.000 0.789 187 K N -0.749 119.635 120.400 -0.027 0.000 2.057 187 K HA -0.052 4.269 4.320 0.001 0.000 0.206 187 K C 2.111 178.732 176.600 0.036 0.000 1.050 187 K CA 1.079 57.362 56.287 -0.006 0.000 0.935 187 K CB -0.634 31.843 32.500 -0.038 0.000 0.715 187 K HN 0.170 nan 8.250 nan 0.000 0.439 188 L N 1.097 122.326 121.223 0.011 0.000 2.056 188 L HA -0.168 4.173 4.340 0.001 0.000 0.207 188 L C 2.630 179.570 176.870 0.116 0.000 1.078 188 L CA 1.200 56.086 54.840 0.076 0.000 0.749 188 L CB -0.429 41.606 42.059 -0.039 0.000 0.901 188 L HN 0.205 nan 8.230 nan 0.000 0.433 189 K N 0.681 121.100 120.400 0.032 0.000 2.032 189 K HA -0.280 4.041 4.320 0.001 0.000 0.209 189 K C 2.059 178.692 176.600 0.056 0.000 1.048 189 K CA 2.013 58.318 56.287 0.031 0.000 0.927 189 K CB -0.050 32.445 32.500 -0.009 0.000 0.712 189 K HN 0.257 nan 8.250 nan 0.000 0.441 190 E N -0.620 119.616 120.200 0.060 0.000 2.051 190 E HA -0.254 4.097 4.350 0.001 0.000 0.192 190 E C 2.029 178.684 176.600 0.092 0.000 0.991 190 E CA 1.427 57.864 56.400 0.062 0.000 0.799 190 E CB -0.302 29.433 29.700 0.058 0.000 0.748 190 E HN 0.483 nan 8.360 nan 0.000 0.449 191 Y N 0.415 120.729 120.300 0.023 0.000 2.145 191 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 191 Y C 2.292 178.225 175.900 0.054 0.000 1.145 191 Y CA 1.860 59.983 58.100 0.038 0.000 1.148 191 Y CB -0.417 38.073 38.460 0.049 0.000 0.981 191 Y HN 0.182 nan 8.280 nan 0.000 0.507 192 C N 0.793 120.109 119.300 0.027 0.000 2.440 192 C HA -0.120 4.341 4.460 0.001 0.000 0.278 192 C C 2.504 177.446 174.990 -0.079 0.000 1.295 192 C CA 1.338 60.329 59.018 -0.045 0.000 1.738 192 C CB -0.960 26.878 27.740 0.164 0.000 1.987 192 C HN 0.622 nan 8.230 nan 0.000 0.492 193 E N 0.716 120.898 120.200 -0.030 0.000 2.106 193 E HA -0.182 4.169 4.350 0.001 0.000 0.192 193 E C 2.141 178.706 176.600 -0.058 0.000 0.984 193 E CA 1.016 57.400 56.400 -0.027 0.000 0.806 193 E CB -0.068 29.631 29.700 -0.002 0.000 0.750 193 E HN 0.592 nan 8.360 nan 0.000 0.458 194 K N 0.576 120.924 120.400 -0.085 0.000 2.057 194 K HA -0.126 4.195 4.320 0.001 0.000 0.206 194 K C 2.240 178.759 176.600 -0.136 0.000 1.050 194 K CA 0.898 57.129 56.287 -0.093 0.000 0.935 194 K CB -0.060 32.391 32.500 -0.082 0.000 0.715 194 K HN -0.045 nan 8.250 nan 0.000 0.439 195 R N 1.039 121.390 120.500 -0.248 0.000 2.081 195 R HA -0.170 4.171 4.340 0.001 0.000 0.235 195 R C 1.054 177.282 176.300 -0.120 0.000 1.131 195 R CA 2.051 58.005 56.100 -0.243 0.000 0.960 195 R CB -0.047 29.999 30.300 -0.423 0.000 0.856 195 R HN 0.153 nan 8.270 nan 0.000 0.436 196 D N -0.036 120.307 120.400 -0.095 0.000 2.234 196 D HA -0.020 4.621 4.640 0.001 0.000 0.205 196 D C 1.617 177.897 176.300 -0.033 0.000 0.962 196 D CA 1.132 55.104 54.000 -0.046 0.000 0.855 196 D CB -0.058 40.727 40.800 -0.025 0.000 0.951 196 D HN 0.362 nan 8.370 nan 0.000 0.500 197 A N 0.953 123.751 122.820 -0.037 0.000 1.969 197 A HA 0.061 4.382 4.320 0.001 0.000 0.218 197 A C 2.154 179.723 177.584 -0.025 0.000 1.169 197 A CA 1.538 53.560 52.037 -0.025 0.000 0.635 197 A CB -0.353 18.633 19.000 -0.023 0.000 0.810 197 A HN 0.201 nan 8.150 nan 0.000 0.445 198 A N -1.105 121.695 122.820 -0.034 0.000 2.238 198 A HA 0.237 4.558 4.320 0.001 0.000 0.208 198 A C 0.793 178.366 177.584 -0.019 0.000 1.177 198 A CA 0.715 52.736 52.037 -0.026 0.000 0.804 198 A CB -0.180 18.801 19.000 -0.032 0.000 0.823 198 A HN 0.320 nan 8.150 nan 0.000 0.482 199 K N -1.087 119.300 120.400 -0.021 0.000 3.096 199 K HA -0.129 4.192 4.320 0.001 0.000 0.266 199 K C -0.203 176.392 176.600 -0.009 0.000 1.043 199 K CA 0.694 56.973 56.287 -0.014 0.000 0.758 199 K CB -3.044 29.450 32.500 -0.011 0.000 1.260 199 K HN 0.301 nan 8.250 nan 0.000 0.481 200 V N 2.828 122.736 119.914 -0.010 0.000 2.540 200 V HA 0.021 4.142 4.120 0.001 0.000 0.297 200 V C -1.045 175.059 176.094 0.017 0.000 1.024 200 V CA -0.639 61.667 62.300 0.009 0.000 1.105 200 V CB 0.267 32.095 31.823 0.009 0.000 0.938 200 V HN 0.196 nan 8.190 nan 0.000 0.482 201 P HA 0.170 nan 4.420 nan 0.000 0.275 201 P C 0.827 178.157 177.300 0.050 0.000 1.228 201 P CA -0.160 62.950 63.100 0.017 0.000 0.786 201 P CB 1.317 33.018 31.700 0.002 0.000 0.927 202 V N 2.217 122.160 119.914 0.048 0.000 2.453 202 V HA -0.125 3.996 4.120 0.001 0.000 0.247 202 V C 0.923 177.099 176.094 0.137 0.000 1.048 202 V CA 1.725 64.084 62.300 0.097 0.000 1.049 202 V CB -1.049 30.838 31.823 0.106 0.000 0.672 202 V HN 0.634 nan 8.190 nan 0.000 0.457 203 N N -1.136 117.600 118.700 0.060 0.000 2.469 203 N HA 0.543 5.284 4.740 0.001 0.000 0.286 203 N C 0.795 176.310 175.510 0.008 0.000 1.275 203 N CA 0.108 53.184 53.050 0.043 0.000 0.790 203 N CB 1.496 39.865 38.487 -0.198 0.000 1.446 203 N HN 0.010 nan 8.380 nan 0.000 0.501 204 G N -0.516 108.338 108.800 0.090 0.000 2.813 204 G HA2 -0.132 3.829 3.960 0.001 0.000 0.209 204 G HA3 -0.132 3.829 3.960 0.001 0.000 0.209 204 G C 0.551 175.440 174.900 -0.018 0.000 1.150 204 G CA 0.251 45.370 45.100 0.031 0.000 0.785 204 G HN 0.687 nan 8.290 nan 0.000 0.535 205 N N -0.577 118.062 118.700 -0.102 0.000 2.204 205 N HA 0.197 4.938 4.740 0.001 0.000 0.219 205 N C 1.357 176.748 175.510 -0.198 0.000 1.151 205 N CA 0.202 53.166 53.050 -0.144 0.000 0.867 205 N CB 0.026 38.398 38.487 -0.193 0.000 1.043 205 N HN 0.273 nan 8.380 nan 0.000 0.516 206 G N 0.265 108.954 108.800 -0.185 0.000 2.155 206 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 206 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 206 G C -0.449 174.294 174.900 -0.262 0.000 0.983 206 G CA 0.495 45.489 45.100 -0.176 0.000 0.676 206 G HN 0.521 nan 8.290 nan 0.000 0.528 207 K N 0.234 120.399 120.400 -0.392 0.000 2.203 207 K HA 0.705 5.026 4.320 0.001 0.000 0.251 207 K C 0.338 176.680 176.600 -0.429 0.000 0.944 207 K CA -0.561 55.362 56.287 -0.607 0.000 0.829 207 K CB 1.607 33.469 32.500 -1.062 0.000 1.125 207 K HN 0.611 nan 8.250 nan 0.000 0.430 208 Q N 0.000 119.625 119.800 -0.292 0.000 2.315 208 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 208 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 208 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481