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 3mml_1_C DATA FIRST_RESID 2 DATA SEQUENCE GTTLEVLRTG PLALVEDLGR PGLAHXGVTR SGAADRRSHT LANRLVANPG DATA SEQUENCE ESATIEVTFG GFSARVCGGD VAIAVTGADT DPAVNGIPFG TNSIHHVHDG DATA SEQUENCE QVISLGAPHS GLRSYLAVRG GIDVTPVLGS RSYDVXSAIG PSPLRPGDVL DATA SEQUENCE PVGEHTDEFP ELDQAPVAAI AEDVVELQVV PGPRDDWFVD PDILVRTNWL DATA SEQUENCE VTNRSDRVGX RLVGXPLEYR NPDRQLPSEG ATRGAIQVPP NGFPVILGPD DATA SEQUENCE HPVTGGYPVI GVVTEEDIDK LGQVRPGQTV RLHWAYPRRP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.921 174.900 0.035 0.000 0.946 2 G CA 0.000 45.114 45.100 0.023 0.000 0.502 3 T N 1.641 116.226 114.554 0.051 0.000 2.856 3 T HA 0.586 4.936 4.350 -0.000 0.000 0.292 3 T C 0.223 174.958 174.700 0.059 0.000 0.980 3 T CA 0.692 62.830 62.100 0.063 0.000 1.091 3 T CB 1.133 70.058 68.868 0.095 0.000 0.936 3 T HN 0.980 nan 8.240 nan 0.000 0.503 4 T N 0.515 115.101 114.554 0.053 0.000 2.883 4 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 4 T C -0.942 173.789 174.700 0.053 0.000 1.117 4 T CA -1.053 61.077 62.100 0.050 0.000 1.006 4 T CB 0.943 69.835 68.868 0.040 0.000 1.191 4 T HN 0.371 nan 8.240 nan 0.000 0.508 5 L N 1.502 122.761 121.223 0.060 0.000 2.305 5 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 5 L C 0.162 177.067 176.870 0.059 0.000 1.013 5 L CA -0.786 54.096 54.840 0.070 0.000 0.819 5 L CB 1.701 43.826 42.059 0.110 0.000 1.227 5 L HN 0.812 nan 8.230 nan 0.000 0.417 6 E N 3.491 123.710 120.200 0.032 0.000 2.115 6 E HA 0.286 4.636 4.350 -0.000 0.000 0.282 6 E C -1.059 175.523 176.600 -0.030 0.000 0.987 6 E CA -0.726 55.679 56.400 0.009 0.000 0.797 6 E CB 1.740 31.440 29.700 -0.000 0.000 1.086 6 E HN 0.331 nan 8.360 nan 0.000 0.397 7 V N 7.187 127.082 119.914 -0.031 0.000 2.446 7 V HA -0.019 4.101 4.120 -0.000 0.000 0.276 7 V C 1.267 177.271 176.094 -0.149 0.000 1.030 7 V CA 0.338 62.562 62.300 -0.126 0.000 1.033 7 V CB 0.599 32.414 31.823 -0.013 0.000 0.993 7 V HN 0.810 nan 8.190 nan 0.000 0.477 8 L N 4.061 125.144 121.223 -0.232 0.000 2.298 8 L HA 0.342 4.682 4.340 -0.000 0.000 0.209 8 L C 1.104 177.881 176.870 -0.155 0.000 1.084 8 L CA 0.561 55.306 54.840 -0.159 0.000 0.816 8 L CB 0.085 42.059 42.059 -0.142 0.000 0.967 8 L HN 0.612 nan 8.230 nan 0.000 0.460 9 R N -1.011 119.350 120.500 -0.232 0.000 2.634 9 R HA 0.195 4.535 4.340 -0.000 0.000 0.263 9 R C 0.066 176.244 176.300 -0.203 0.000 1.060 9 R CA 0.442 56.445 56.100 -0.160 0.000 0.898 9 R CB 1.435 31.655 30.300 -0.132 0.000 1.253 9 R HN -0.017 nan 8.270 nan 0.000 0.461 10 T N -0.553 113.984 114.554 -0.029 0.000 2.999 10 T HA 0.429 4.779 4.350 -0.000 0.000 0.247 10 T C 0.991 175.809 174.700 0.197 0.000 1.012 10 T CA 0.491 62.686 62.100 0.158 0.000 1.048 10 T CB 0.291 69.249 68.868 0.151 0.000 1.020 10 T HN 1.079 nan 8.240 nan 0.000 0.478 11 G N 2.098 110.957 108.800 0.099 0.000 2.725 11 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 11 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 11 G C -2.020 172.932 174.900 0.087 0.000 1.357 11 G CA -0.371 44.786 45.100 0.094 0.000 0.866 11 G HN 0.208 nan 8.290 nan 0.000 0.548 12 P HA 0.095 nan 4.420 nan 0.000 0.216 12 P C 0.624 177.978 177.300 0.091 0.000 1.154 12 P CA 1.620 64.776 63.100 0.092 0.000 0.865 12 P CB 0.126 31.917 31.700 0.153 0.000 0.789 13 L N -2.231 119.050 121.223 0.096 0.000 2.737 13 L HA 0.602 4.942 4.340 -0.000 0.000 0.261 13 L C -1.693 175.191 176.870 0.023 0.000 0.949 13 L CA -0.876 53.998 54.840 0.056 0.000 0.952 13 L CB 1.219 43.314 42.059 0.059 0.000 1.337 13 L HN -0.195 nan 8.230 nan 0.000 0.430 14 A N 6.210 129.041 122.820 0.018 0.000 2.291 14 A HA 0.860 5.180 4.320 -0.000 0.000 0.311 14 A C -1.360 176.184 177.584 -0.067 0.000 1.224 14 A CA -0.385 51.628 52.037 -0.040 0.000 0.821 14 A CB 0.633 19.673 19.000 0.067 0.000 1.172 14 A HN 0.620 nan 8.150 nan 0.000 0.494 15 L N 2.613 123.780 121.223 -0.093 0.000 2.354 15 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 15 L C -0.474 176.370 176.870 -0.043 0.000 1.005 15 L CA -1.261 53.550 54.840 -0.048 0.000 0.819 15 L CB 2.078 44.159 42.059 0.037 0.000 1.311 15 L HN 0.369 nan 8.230 nan 0.000 0.423 16 V N 2.075 121.987 119.914 -0.003 0.000 2.455 16 V HA 0.282 4.402 4.120 -0.000 0.000 0.273 16 V C -0.024 176.100 176.094 0.051 0.000 1.045 16 V CA -0.285 62.026 62.300 0.019 0.000 0.976 16 V CB 0.789 32.629 31.823 0.028 0.000 0.993 16 V HN 0.638 nan 8.190 nan 0.000 0.475 17 E N 3.484 123.714 120.200 0.051 0.000 2.340 17 E HA 0.551 4.901 4.350 -0.000 0.000 0.273 17 E C -0.923 175.660 176.600 -0.029 0.000 0.891 17 E CA -0.583 55.825 56.400 0.013 0.000 0.757 17 E CB 2.856 32.568 29.700 0.021 0.000 1.231 17 E HN 0.902 nan 8.360 nan 0.000 0.439 18 D N -0.069 120.250 120.400 -0.134 0.000 3.224 18 D HA 0.203 4.843 4.640 -0.000 0.000 0.268 18 D C 0.949 177.070 176.300 -0.298 0.000 1.310 18 D CA -0.610 53.295 54.000 -0.158 0.000 1.035 18 D CB 0.076 40.895 40.800 0.032 0.000 1.293 18 D HN 0.277 nan 8.370 nan 0.000 0.630 19 L N -0.362 120.800 121.223 -0.102 0.000 2.478 19 L HA 0.388 4.728 4.340 -0.000 0.000 0.223 19 L C 1.368 178.194 176.870 -0.073 0.000 1.140 19 L CA 0.797 55.590 54.840 -0.078 0.000 0.842 19 L CB -1.005 41.053 42.059 -0.002 0.000 0.953 19 L HN 0.800 nan 8.230 nan 0.000 0.452 20 G N 1.537 110.296 108.800 -0.068 0.000 2.627 20 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 20 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 20 G C -0.216 174.661 174.900 -0.039 0.000 1.331 20 G CA -0.240 44.825 45.100 -0.058 0.000 0.891 20 G HN 0.434 nan 8.290 nan 0.000 0.539 21 R N -0.017 120.457 120.500 -0.044 0.000 2.587 21 R HA 0.478 4.818 4.340 -0.000 0.000 0.283 21 R C -2.550 173.731 176.300 -0.033 0.000 1.472 21 R CA -1.466 54.612 56.100 -0.036 0.000 1.578 21 R CB 1.742 32.016 30.300 -0.044 0.000 1.130 21 R HN 0.512 nan 8.270 nan 0.000 0.602 22 P HA 0.055 nan 4.420 nan 0.000 0.272 22 P C 0.586 177.893 177.300 0.012 0.000 1.240 22 P CA 0.680 63.778 63.100 -0.004 0.000 0.791 22 P CB 0.749 32.451 31.700 0.003 0.000 0.978 23 G N 0.609 109.425 108.800 0.026 0.000 2.179 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 23 G C 0.384 175.353 174.900 0.115 0.000 1.010 23 G CA 0.258 45.400 45.100 0.069 0.000 0.736 23 G HN 0.503 nan 8.290 nan 0.000 0.513 24 L N -0.595 120.626 121.223 -0.003 0.000 2.818 24 L HA 0.418 4.758 4.340 -0.000 0.000 0.243 24 L C 2.534 179.241 176.870 -0.273 0.000 1.185 24 L CA 0.436 55.163 54.840 -0.187 0.000 0.988 24 L CB -0.005 41.951 42.059 -0.172 0.000 1.292 24 L HN 0.292 nan 8.230 nan 0.000 0.519 25 A N 0.053 122.818 122.820 -0.093 0.000 1.978 25 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 25 A C 1.392 178.929 177.584 -0.079 0.000 1.170 25 A CA 0.908 52.906 52.037 -0.067 0.000 0.636 25 A CB -0.773 18.232 19.000 0.008 0.000 0.810 25 A HN 0.592 nan 8.150 nan 0.000 0.448 29 V N 1.469 121.290 119.914 -0.155 0.000 2.370 29 V HA 0.581 4.701 4.120 -0.000 0.000 0.279 29 V C 0.773 176.772 176.094 -0.158 0.000 1.029 29 V CA -0.325 61.883 62.300 -0.153 0.000 0.870 29 V CB 1.373 33.107 31.823 -0.149 0.000 0.984 29 V HN 0.201 nan 8.190 nan 0.000 0.451 30 T N 3.834 118.275 114.554 -0.189 0.000 2.868 30 T HA 0.158 4.507 4.350 -0.000 0.000 0.292 30 T C 1.295 175.888 174.700 -0.179 0.000 1.028 30 T CA -0.128 61.826 62.100 -0.244 0.000 1.059 30 T CB 0.671 69.293 68.868 -0.410 0.000 0.991 30 T HN 0.792 nan 8.240 nan 0.000 0.531 31 R N 2.099 122.512 120.500 -0.145 0.000 2.081 31 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 31 R C 1.395 177.640 176.300 -0.092 0.000 1.131 31 R CA 1.483 57.532 56.100 -0.085 0.000 0.960 31 R CB -0.443 29.837 30.300 -0.035 0.000 0.856 31 R HN 0.783 nan 8.270 nan 0.000 0.436 32 S N -2.523 113.112 115.700 -0.110 0.000 3.583 32 S HA -0.151 4.319 4.470 -0.000 0.000 0.629 32 S C 0.251 174.808 174.600 -0.071 0.000 2.549 32 S CA 1.807 59.948 58.200 -0.097 0.000 3.665 32 S CB -1.636 61.493 63.200 -0.118 0.000 0.265 32 S HN 1.300 nan 8.310 nan 0.000 1.206 33 G N -0.045 108.709 108.800 -0.076 0.000 2.660 33 G HA2 0.408 4.368 3.960 -0.000 0.000 0.247 33 G HA3 0.408 4.368 3.960 -0.000 0.000 0.247 33 G C 0.182 175.020 174.900 -0.103 0.000 1.328 33 G CA 0.449 45.485 45.100 -0.106 0.000 0.884 33 G HN 2.213 nan 8.290 nan 0.000 0.531 34 A N -0.159 122.540 122.820 -0.201 0.000 2.540 34 A HA 0.669 4.989 4.320 -0.000 0.000 0.239 34 A C 1.799 179.366 177.584 -0.030 0.000 1.061 34 A CA 1.291 53.253 52.037 -0.126 0.000 0.758 34 A CB 0.314 19.069 19.000 -0.409 0.000 0.991 34 A HN 2.524 nan 8.150 nan 0.000 0.502 35 A N 1.710 124.583 122.820 0.088 0.000 1.969 35 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 35 A C 0.986 178.600 177.584 0.049 0.000 1.169 35 A CA 1.693 53.769 52.037 0.065 0.000 0.635 35 A CB -0.071 18.974 19.000 0.074 0.000 0.810 35 A HN 0.786 nan 8.150 nan 0.000 0.445 36 D N -1.068 119.378 120.400 0.076 0.000 2.462 36 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 36 D C 1.026 177.207 176.300 -0.198 0.000 1.117 36 D CA -0.478 53.512 54.000 -0.017 0.000 0.900 36 D CB 0.296 41.152 40.800 0.093 0.000 1.039 36 D HN 0.203 nan 8.370 nan 0.000 0.516 37 R N 1.761 122.184 120.500 -0.130 0.000 2.091 37 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 37 R C 1.825 178.062 176.300 -0.104 0.000 1.136 37 R CA 1.073 57.102 56.100 -0.118 0.000 0.959 37 R CB 0.157 30.419 30.300 -0.064 0.000 0.856 37 R HN 0.335 nan 8.270 nan 0.000 0.437 38 R N 0.148 120.594 120.500 -0.091 0.000 2.083 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 38 R C 2.524 178.756 176.300 -0.114 0.000 1.137 38 R CA 1.922 57.976 56.100 -0.076 0.000 0.951 38 R CB -0.261 30.010 30.300 -0.048 0.000 0.851 38 R HN 0.112 nan 8.270 nan 0.000 0.434 39 S N -0.436 115.170 115.700 -0.156 0.000 2.368 39 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 39 S C 1.749 176.167 174.600 -0.303 0.000 1.030 39 S CA 1.626 59.729 58.200 -0.163 0.000 0.999 39 S CB -0.388 62.785 63.200 -0.044 0.000 0.844 39 S HN 0.500 nan 8.310 nan 0.000 0.459 40 H N 1.363 120.002 119.070 -0.719 0.000 2.321 40 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 40 H C 2.112 177.288 175.328 -0.253 0.000 1.087 40 H CA 2.227 57.895 56.048 -0.632 0.000 1.319 40 H CB -0.704 28.642 29.762 -0.693 0.000 1.379 40 H HN 0.190 nan 8.280 nan 0.000 0.501 41 T N 0.974 115.357 114.554 -0.285 0.000 2.720 41 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 41 T C 1.995 176.578 174.700 -0.195 0.000 1.037 41 T CA 1.281 63.247 62.100 -0.223 0.000 1.144 41 T CB -0.415 68.406 68.868 -0.078 0.000 0.864 41 T HN 0.244 nan 8.240 nan 0.000 0.444 42 L N 1.400 122.533 121.223 -0.149 0.000 2.027 42 L HA 0.112 4.452 4.340 -0.000 0.000 0.206 42 L C 2.611 179.422 176.870 -0.099 0.000 1.074 42 L CA 1.943 56.726 54.840 -0.095 0.000 0.745 42 L CB -1.108 40.917 42.059 -0.056 0.000 0.898 42 L HN 0.204 nan 8.230 nan 0.000 0.433 43 A N -0.257 122.493 122.820 -0.116 0.000 1.892 43 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 43 A C 2.152 179.653 177.584 -0.140 0.000 1.188 43 A CA 2.113 54.098 52.037 -0.087 0.000 0.631 43 A CB -0.901 18.072 19.000 -0.045 0.000 0.822 43 A HN 0.618 nan 8.150 nan 0.000 0.447 44 N N -0.688 117.875 118.700 -0.228 0.000 2.188 44 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 44 N C 1.880 177.283 175.510 -0.180 0.000 1.018 44 N CA 1.143 54.056 53.050 -0.228 0.000 0.858 44 N CB -0.391 37.919 38.487 -0.296 0.000 0.989 44 N HN 0.515 nan 8.380 nan 0.000 0.426 45 R N 0.431 120.845 120.500 -0.143 0.000 2.075 45 R HA 0.065 4.405 4.340 -0.000 0.000 0.232 45 R C 2.222 178.473 176.300 -0.081 0.000 1.126 45 R CA 0.605 56.646 56.100 -0.099 0.000 0.963 45 R CB -0.265 29.995 30.300 -0.066 0.000 0.858 45 R HN 0.181 nan 8.270 nan 0.000 0.435 46 L N 0.439 121.623 121.223 -0.065 0.000 2.079 46 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 46 L C 2.043 178.883 176.870 -0.050 0.000 1.081 46 L CA 1.083 55.912 54.840 -0.019 0.000 0.752 46 L CB -0.257 41.803 42.059 0.002 0.000 0.896 46 L HN 0.175 nan 8.230 nan 0.000 0.433 47 V N -3.892 115.906 119.914 -0.194 0.000 3.596 47 V HA 0.479 4.598 4.120 -0.000 0.000 0.289 47 V C 1.182 176.798 176.094 -0.797 0.000 1.336 47 V CA 0.033 62.078 62.300 -0.426 0.000 1.137 47 V CB -0.377 31.248 31.823 -0.329 0.000 0.966 47 V HN 0.349 nan 8.190 nan 0.000 0.428 48 A N 0.365 122.880 122.820 -0.508 0.000 2.869 48 A HA -0.204 4.116 4.320 -0.000 0.000 0.280 48 A C 0.265 177.663 177.584 -0.310 0.000 1.458 48 A CA 1.035 52.832 52.037 -0.400 0.000 0.776 48 A CB -2.880 15.822 19.000 -0.497 0.000 1.028 48 A HN 0.684 nan 8.150 nan 0.000 0.547 49 N N 0.698 119.246 118.700 -0.254 0.000 2.513 49 N HA 0.563 5.303 4.740 -0.000 0.000 0.274 49 N C -2.051 173.390 175.510 -0.116 0.000 1.189 49 N CA -1.164 51.778 53.050 -0.179 0.000 0.975 49 N CB 0.425 38.808 38.487 -0.172 0.000 1.157 49 N HN 0.420 nan 8.380 nan 0.000 0.465 50 P HA 0.062 nan 4.420 nan 0.000 0.269 50 P C 0.744 178.012 177.300 -0.053 0.000 1.215 50 P CA -0.185 62.885 63.100 -0.049 0.000 0.780 50 P CB 0.374 32.058 31.700 -0.027 0.000 0.898 51 G N 2.025 110.800 108.800 -0.040 0.000 2.479 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 51 G C 0.973 175.878 174.900 0.008 0.000 1.115 51 G CA 0.504 45.584 45.100 -0.034 0.000 0.757 51 G HN 0.554 nan 8.290 nan 0.000 0.560 52 E N 0.825 121.034 120.200 0.015 0.000 2.358 52 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 52 E C 1.336 177.968 176.600 0.053 0.000 1.010 52 E CA 0.055 56.478 56.400 0.038 0.000 0.856 52 E CB 0.058 29.770 29.700 0.021 0.000 0.795 52 E HN 0.217 nan 8.360 nan 0.000 0.504 53 S N 1.100 116.813 115.700 0.022 0.000 2.558 53 S HA 0.231 4.700 4.470 -0.000 0.000 0.291 53 S C 0.254 174.903 174.600 0.081 0.000 1.306 53 S CA -0.173 58.037 58.200 0.017 0.000 1.056 53 S CB 0.636 63.812 63.200 -0.040 0.000 0.836 53 S HN 0.367 nan 8.310 nan 0.000 0.504 54 A N 2.768 125.636 122.820 0.080 0.000 2.316 54 A HA 0.638 4.958 4.320 -0.000 0.000 0.284 54 A C 0.685 178.336 177.584 0.113 0.000 1.115 54 A CA -0.513 51.602 52.037 0.129 0.000 0.812 54 A CB 0.271 19.317 19.000 0.077 0.000 1.064 54 A HN 0.845 nan 8.150 nan 0.000 0.489 55 T N -1.062 113.606 114.554 0.190 0.000 2.883 55 T HA 0.729 5.079 4.350 -0.000 0.000 0.284 55 T C -0.336 174.412 174.700 0.081 0.000 1.041 55 T CA -0.601 61.581 62.100 0.137 0.000 1.007 55 T CB 0.763 69.787 68.868 0.260 0.000 1.220 55 T HN 0.391 nan 8.240 nan 0.000 0.552 56 I N 1.132 121.687 120.570 -0.025 0.000 2.330 56 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 56 I C 0.255 176.230 176.117 -0.238 0.000 1.001 56 I CA -0.630 60.559 61.300 -0.186 0.000 1.193 56 I CB 1.490 39.221 38.000 -0.447 0.000 1.345 56 I HN 0.749 nan 8.210 nan 0.000 0.461 57 E N 6.560 126.622 120.200 -0.230 0.000 2.152 57 E HA 0.354 4.703 4.350 -0.000 0.000 0.285 57 E C -1.323 175.048 176.600 -0.383 0.000 1.043 57 E CA -0.448 55.678 56.400 -0.456 0.000 0.839 57 E CB 1.036 30.598 29.700 -0.230 0.000 1.069 57 E HN 0.356 nan 8.360 nan 0.000 0.399 58 V N 4.392 124.048 119.914 -0.430 0.000 2.435 58 V HA 0.285 4.404 4.120 -0.000 0.000 0.290 58 V C -0.068 175.908 176.094 -0.197 0.000 1.030 58 V CA -0.676 61.471 62.300 -0.255 0.000 0.881 58 V CB 1.963 33.657 31.823 -0.215 0.000 0.983 58 V HN 0.715 nan 8.190 nan 0.000 0.445 59 T N 4.723 119.225 114.554 -0.086 0.000 2.771 59 T HA 0.548 4.898 4.350 -0.000 0.000 0.281 59 T C 0.098 174.856 174.700 0.096 0.000 0.982 59 T CA -0.154 61.900 62.100 -0.075 0.000 0.978 59 T CB 0.301 69.156 68.868 -0.020 0.000 0.930 59 T HN 0.548 nan 8.240 nan 0.000 0.447 60 F N 1.358 121.284 119.950 -0.039 0.000 3.006 60 F HA -0.197 4.330 4.527 -0.000 0.000 0.289 60 F C 1.505 177.297 175.800 -0.013 0.000 0.772 60 F CA 1.263 59.249 58.000 -0.023 0.000 1.162 60 F CB -2.171 36.823 39.000 -0.011 0.000 1.382 60 F HN 1.276 nan 8.300 nan 0.000 0.406 61 G N -0.684 108.182 108.800 0.110 0.000 2.569 61 G HA2 0.246 4.205 3.960 -0.000 0.000 0.259 61 G HA3 0.246 4.205 3.960 -0.000 0.000 0.259 61 G C 1.368 176.342 174.900 0.123 0.000 1.263 61 G CA 0.941 46.094 45.100 0.089 0.000 0.928 61 G HN 2.025 nan 8.290 nan 0.000 0.572 62 G N -1.981 106.883 108.800 0.105 0.000 2.159 62 G HA2 0.025 3.985 3.960 -0.000 0.000 0.256 62 G HA3 0.025 3.985 3.960 -0.000 0.000 0.256 62 G C 0.447 175.409 174.900 0.104 0.000 0.977 62 G CA 0.865 46.017 45.100 0.086 0.000 0.652 62 G HN 1.986 nan 8.290 nan 0.000 0.531 63 F N 2.291 122.243 119.950 0.004 0.000 2.412 63 F HA 0.655 5.181 4.527 -0.000 0.000 0.348 63 F C 0.311 176.119 175.800 0.013 0.000 1.102 63 F CA -0.073 57.929 58.000 0.004 0.000 1.196 63 F CB 1.444 40.442 39.000 -0.004 0.000 1.144 63 F HN 0.034 nan 8.300 nan 0.000 0.541 64 S N 3.838 119.102 115.700 -0.727 0.000 2.541 64 S HA 0.899 5.369 4.470 -0.000 0.000 0.280 64 S C -1.170 173.015 174.600 -0.692 0.000 1.112 64 S CA -0.604 57.307 58.200 -0.481 0.000 0.925 64 S CB 1.660 64.718 63.200 -0.237 0.000 1.067 64 S HN 0.937 nan 8.310 nan 0.000 0.479 65 A N 2.310 124.934 122.820 -0.326 0.000 2.520 65 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 65 A C -0.893 176.666 177.584 -0.041 0.000 1.051 65 A CA -0.772 51.160 52.037 -0.176 0.000 0.690 65 A CB 1.426 20.422 19.000 -0.006 0.000 1.281 65 A HN 0.744 nan 8.150 nan 0.000 0.402 66 R N 1.626 122.112 120.500 -0.024 0.000 2.407 66 R HA 0.628 4.968 4.340 -0.000 0.000 0.303 66 R C -1.247 175.069 176.300 0.027 0.000 0.981 66 R CA -0.386 55.718 56.100 0.006 0.000 0.905 66 R CB 1.314 31.613 30.300 -0.001 0.000 1.099 66 R HN 0.516 nan 8.270 nan 0.000 0.459 67 V N 4.432 124.369 119.914 0.039 0.000 2.498 67 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 67 V C -0.104 176.017 176.094 0.046 0.000 1.048 67 V CA -0.443 61.885 62.300 0.047 0.000 0.967 67 V CB 1.107 32.960 31.823 0.050 0.000 0.988 67 V HN 0.839 nan 8.190 nan 0.000 0.473 68 C N 3.798 123.126 119.300 0.046 0.000 2.783 68 C HA 0.757 5.217 4.460 -0.000 0.000 0.312 68 C C 0.996 176.013 174.990 0.045 0.000 1.182 68 C CA 0.474 59.516 59.018 0.041 0.000 1.432 68 C CB 0.754 28.513 27.740 0.032 0.000 1.933 68 C HN 1.436 nan 8.230 nan 0.000 0.473 69 G N 2.933 111.759 108.800 0.042 0.000 2.175 69 G HA2 0.332 4.292 3.960 -0.000 0.000 0.244 69 G HA3 0.332 4.292 3.960 -0.000 0.000 0.244 69 G C 0.679 175.608 174.900 0.047 0.000 0.982 69 G CA 0.605 45.728 45.100 0.040 0.000 0.641 69 G HN 2.508 nan 8.290 nan 0.000 0.527 70 G N -1.215 107.622 108.800 0.062 0.000 2.324 70 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 70 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 70 G C -1.979 172.981 174.900 0.099 0.000 1.297 70 G CA 0.083 45.229 45.100 0.076 0.000 0.853 70 G HN 0.328 nan 8.290 nan 0.000 0.535 71 D N -0.075 120.398 120.400 0.123 0.000 2.264 71 D HA 0.559 5.198 4.640 -0.000 0.000 0.249 71 D C 0.560 176.935 176.300 0.125 0.000 1.070 71 D CA 0.148 54.229 54.000 0.134 0.000 0.912 71 D CB 1.877 42.785 40.800 0.181 0.000 1.193 71 D HN 0.921 nan 8.370 nan 0.000 0.427 72 V N -1.771 118.178 119.914 0.059 0.000 2.962 72 V HA 0.919 5.039 4.120 -0.000 0.000 0.313 72 V C -0.716 175.328 176.094 -0.084 0.000 1.099 72 V CA -1.243 61.061 62.300 0.006 0.000 0.971 72 V CB 1.701 33.514 31.823 -0.018 0.000 1.028 72 V HN 0.566 nan 8.190 nan 0.000 0.430 73 A N 4.685 127.417 122.820 -0.148 0.000 2.288 73 A HA 0.939 5.259 4.320 -0.000 0.000 0.320 73 A C -0.356 177.091 177.584 -0.230 0.000 1.217 73 A CA -0.558 51.304 52.037 -0.291 0.000 0.840 73 A CB 0.589 19.483 19.000 -0.177 0.000 1.179 73 A HN 1.781 nan 8.150 nan 0.000 0.504 74 I N -1.179 119.257 120.570 -0.223 0.000 3.042 74 I HA 0.991 5.161 4.170 -0.000 0.000 0.310 74 I C -0.312 175.762 176.117 -0.072 0.000 1.117 74 I CA -1.193 60.030 61.300 -0.128 0.000 1.003 74 I CB 2.481 40.427 38.000 -0.089 0.000 1.228 74 I HN 0.771 nan 8.210 nan 0.000 0.443 75 A N 2.851 125.677 122.820 0.009 0.000 2.547 75 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 75 A C -1.510 176.153 177.584 0.131 0.000 1.056 75 A CA -0.594 51.497 52.037 0.089 0.000 0.688 75 A CB 1.860 20.881 19.000 0.034 0.000 1.282 75 A HN 0.614 nan 8.150 nan 0.000 0.400 76 V N 2.192 122.221 119.914 0.192 0.000 2.444 76 V HA 0.746 4.866 4.120 -0.000 0.000 0.294 76 V C 0.367 176.518 176.094 0.095 0.000 1.022 76 V CA 0.089 62.473 62.300 0.139 0.000 0.850 76 V CB 1.339 33.240 31.823 0.131 0.000 0.992 76 V HN 1.237 nan 8.190 nan 0.000 0.426 77 T N 1.067 115.685 114.554 0.106 0.000 2.910 77 T HA 0.954 5.304 4.350 -0.000 0.000 0.287 77 T C 0.398 175.183 174.700 0.141 0.000 1.050 77 T CA 0.133 62.294 62.100 0.101 0.000 1.011 77 T CB 1.899 70.817 68.868 0.084 0.000 1.195 77 T HN 1.881 nan 8.240 nan 0.000 0.540 78 G N 0.721 109.591 108.800 0.116 0.000 2.496 78 G HA2 0.288 4.248 3.960 -0.000 0.000 0.243 78 G HA3 0.288 4.248 3.960 -0.000 0.000 0.243 78 G C 0.288 175.200 174.900 0.021 0.000 1.176 78 G CA -0.051 45.118 45.100 0.115 0.000 0.940 78 G HN 1.910 nan 8.290 nan 0.000 0.573 79 A N 0.378 123.186 122.820 -0.021 0.000 2.546 79 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 79 A C 0.434 177.976 177.584 -0.069 0.000 1.063 79 A CA 1.283 53.277 52.037 -0.072 0.000 0.757 79 A CB 0.150 19.088 19.000 -0.104 0.000 0.991 79 A HN 1.203 nan 8.150 nan 0.000 0.503 80 D N 2.202 122.549 120.400 -0.088 0.000 2.338 80 D HA 0.218 4.858 4.640 -0.000 0.000 0.255 80 D C 1.263 177.521 176.300 -0.071 0.000 1.237 80 D CA 0.762 54.716 54.000 -0.077 0.000 0.883 80 D CB 0.516 41.275 40.800 -0.068 0.000 1.087 80 D HN 0.498 nan 8.370 nan 0.000 0.485 81 T N -0.002 114.511 114.554 -0.069 0.000 3.134 81 T HA 0.150 4.500 4.350 -0.000 0.000 0.260 81 T C 0.310 174.967 174.700 -0.073 0.000 1.027 81 T CA -0.425 61.645 62.100 -0.050 0.000 0.913 81 T CB -0.306 68.540 68.868 -0.037 0.000 1.046 81 T HN 0.403 nan 8.240 nan 0.000 0.553 82 D N 2.580 122.916 120.400 -0.107 0.000 2.697 82 D HA -0.089 4.551 4.640 -0.000 0.000 0.238 82 D C -2.366 173.791 176.300 -0.238 0.000 1.152 82 D CA 0.435 54.348 54.000 -0.146 0.000 0.666 82 D CB -0.374 40.381 40.800 -0.075 0.000 1.037 82 D HN 0.391 nan 8.370 nan 0.000 0.423 83 P HA 0.315 nan 4.420 nan 0.000 0.269 83 P C -0.740 176.187 177.300 -0.622 0.000 1.209 83 P CA -0.163 62.623 63.100 -0.523 0.000 0.776 83 P CB 1.371 32.649 31.700 -0.704 0.000 0.876 84 A N 2.216 124.938 122.820 -0.163 0.000 2.515 84 A HA 0.629 4.949 4.320 -0.000 0.000 0.296 84 A C -1.208 176.533 177.584 0.262 0.000 1.094 84 A CA -0.660 51.413 52.037 0.059 0.000 0.718 84 A CB 1.630 20.637 19.000 0.012 0.000 1.307 84 A HN 0.286 nan 8.150 nan 0.000 0.408 85 V N 2.588 122.636 119.914 0.224 0.000 2.407 85 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 85 V C -0.366 175.794 176.094 0.110 0.000 1.018 85 V CA -0.677 61.714 62.300 0.151 0.000 0.842 85 V CB 0.926 32.817 31.823 0.113 0.000 0.996 85 V HN 0.946 nan 8.190 nan 0.000 0.426 86 N N 4.346 123.097 118.700 0.085 0.000 2.714 86 N HA -0.223 4.517 4.740 -0.000 0.000 0.252 86 N C 1.265 176.809 175.510 0.057 0.000 1.014 86 N CA 1.623 54.712 53.050 0.065 0.000 0.735 86 N CB -1.097 37.432 38.487 0.069 0.000 0.924 86 N HN 1.467 nan 8.380 nan 0.000 0.540 87 G N -1.916 106.914 108.800 0.050 0.000 2.245 87 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 87 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 87 G C 0.049 174.971 174.900 0.038 0.000 0.985 87 G CA 0.434 45.556 45.100 0.036 0.000 0.625 87 G HN 0.426 nan 8.290 nan 0.000 0.536 88 I N 3.101 123.706 120.570 0.059 0.000 2.312 88 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 88 I C -1.678 174.472 176.117 0.056 0.000 1.031 88 I CA -3.486 57.850 61.300 0.059 0.000 1.293 88 I CB 0.482 38.531 38.000 0.082 0.000 1.403 88 I HN -0.058 nan 8.210 nan 0.000 0.484 89 P HA 0.135 nan 4.420 nan 0.000 0.272 89 P C -0.022 177.269 177.300 -0.015 0.000 1.223 89 P CA 0.091 63.154 63.100 -0.062 0.000 0.784 89 P CB 0.561 32.217 31.700 -0.075 0.000 0.923 90 F N -1.383 118.471 119.950 -0.160 0.000 2.817 90 F HA 0.577 5.104 4.527 -0.000 0.000 0.333 90 F C 0.571 176.323 175.800 -0.079 0.000 1.085 90 F CA 0.036 57.915 58.000 -0.201 0.000 1.170 90 F CB -0.117 38.518 39.000 -0.609 0.000 1.066 90 F HN 0.587 nan 8.300 nan 0.000 0.564 91 G N 1.603 110.227 108.800 -0.293 0.000 3.039 91 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.686 91 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.686 91 G C -0.538 174.300 174.900 -0.102 0.000 1.066 91 G CA -0.515 44.510 45.100 -0.126 0.000 0.774 91 G HN 0.341 nan 8.290 nan 0.000 0.591 92 T N 1.330 115.825 114.554 -0.097 0.000 2.898 92 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 92 T C 1.264 175.984 174.700 0.033 0.000 1.049 92 T CA 0.815 62.893 62.100 -0.036 0.000 1.095 92 T CB 0.270 69.107 68.868 -0.053 0.000 0.976 92 T HN 1.350 nan 8.240 nan 0.000 0.539 93 N N 0.057 118.793 118.700 0.060 0.000 2.747 93 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 93 N C -0.606 174.953 175.510 0.081 0.000 1.107 93 N CA 0.572 53.658 53.050 0.060 0.000 0.707 93 N CB -1.118 37.391 38.487 0.037 0.000 1.054 93 N HN 0.701 nan 8.380 nan 0.000 0.555 94 S N -0.778 114.999 115.700 0.128 0.000 2.546 94 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 94 S C -0.317 174.378 174.600 0.159 0.000 1.121 94 S CA -1.084 57.200 58.200 0.141 0.000 0.887 94 S CB 2.300 65.597 63.200 0.161 0.000 1.094 94 S HN 0.288 nan 8.310 nan 0.000 0.474 95 I N 2.251 122.889 120.570 0.113 0.000 2.588 95 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 95 I C -0.739 175.395 176.117 0.030 0.000 1.119 95 I CA 0.139 61.471 61.300 0.053 0.000 1.419 95 I CB 0.427 38.473 38.000 0.077 0.000 1.394 95 I HN 0.975 nan 8.210 nan 0.000 0.562 96 H N 5.946 124.866 119.070 -0.249 0.000 2.759 96 H HA 0.452 5.008 4.556 -0.000 0.000 0.354 96 H C -1.075 173.968 175.328 -0.476 0.000 1.074 96 H CA -0.617 55.211 56.048 -0.366 0.000 1.226 96 H CB 1.096 30.394 29.762 -0.773 0.000 1.648 96 H HN 0.528 nan 8.280 nan 0.000 0.529 97 H N 4.231 122.844 119.070 -0.763 0.000 2.604 97 H HA 0.318 4.874 4.556 -0.000 0.000 0.306 97 H C -0.469 174.460 175.328 -0.663 0.000 1.075 97 H CA -0.404 55.321 56.048 -0.539 0.000 1.357 97 H CB 1.032 30.551 29.762 -0.406 0.000 1.426 97 H HN 0.220 nan 8.280 nan 0.000 0.470 98 V N 5.034 124.747 119.914 -0.334 0.000 2.513 98 V HA 0.132 4.252 4.120 -0.000 0.000 0.299 98 V C 0.334 176.299 176.094 -0.215 0.000 1.035 98 V CA -0.928 61.221 62.300 -0.250 0.000 0.889 98 V CB 1.619 33.385 31.823 -0.094 0.000 0.988 98 V HN 0.744 nan 8.190 nan 0.000 0.440 99 H N 1.415 120.500 119.070 0.026 0.000 2.488 99 H HA 0.274 4.830 4.556 -0.000 0.000 0.347 99 H C -0.309 175.038 175.328 0.032 0.000 1.174 99 H CA -0.776 55.289 56.048 0.029 0.000 1.307 99 H CB 1.145 30.921 29.762 0.024 0.000 1.517 99 H HN 0.691 nan 8.280 nan 0.000 0.554 100 D N 0.137 120.641 120.400 0.173 0.000 2.531 100 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 100 D C 1.297 177.650 176.300 0.088 0.000 1.144 100 D CA 1.802 55.862 54.000 0.101 0.000 0.869 100 D CB 0.148 40.994 40.800 0.077 0.000 1.160 100 D HN 0.846 nan 8.370 nan 0.000 0.484 101 G N 3.244 112.084 108.800 0.067 0.000 2.234 101 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.235 101 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.235 101 G C 0.371 175.305 174.900 0.056 0.000 0.997 101 G CA 0.208 45.340 45.100 0.053 0.000 0.623 101 G HN 0.600 nan 8.290 nan 0.000 0.514 102 Q N -0.014 119.831 119.800 0.074 0.000 2.368 102 Q HA 0.551 4.891 4.340 -0.000 0.000 0.237 102 Q C -0.153 175.879 176.000 0.053 0.000 0.987 102 Q CA -0.233 55.613 55.803 0.072 0.000 0.896 102 Q CB 2.127 30.920 28.738 0.093 0.000 1.241 102 Q HN 0.195 nan 8.270 nan 0.000 0.485 103 V N 3.120 123.064 119.914 0.051 0.000 2.370 103 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 103 V C -0.135 175.998 176.094 0.065 0.000 1.023 103 V CA -0.492 61.831 62.300 0.038 0.000 0.857 103 V CB 1.001 32.835 31.823 0.018 0.000 0.985 103 V HN 0.569 nan 8.190 nan 0.000 0.443 104 I N 4.096 124.712 120.570 0.076 0.000 2.371 104 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 104 I C 0.427 176.614 176.117 0.115 0.000 1.028 104 I CA 0.470 61.855 61.300 0.142 0.000 1.345 104 I CB 1.438 39.540 38.000 0.170 0.000 1.407 104 I HN 0.615 nan 8.210 nan 0.000 0.501 105 S N 7.674 123.456 115.700 0.136 0.000 2.707 105 S HA 0.614 5.084 4.470 -0.000 0.000 0.303 105 S C -0.748 173.898 174.600 0.077 0.000 1.132 105 S CA -0.774 57.471 58.200 0.075 0.000 1.046 105 S CB 0.572 63.793 63.200 0.034 0.000 1.004 105 S HN 0.459 nan 8.310 nan 0.000 0.483 106 L N 4.464 125.746 121.223 0.099 0.000 2.307 106 L HA 0.665 5.005 4.340 -0.000 0.000 0.282 106 L C 1.335 178.226 176.870 0.036 0.000 1.051 106 L CA -0.967 53.909 54.840 0.059 0.000 0.804 106 L CB 0.722 42.835 42.059 0.089 0.000 1.197 106 L HN 0.750 nan 8.230 nan 0.000 0.431 107 G N 1.477 110.278 108.800 0.002 0.000 2.582 107 G HA2 0.594 4.554 3.960 -0.000 0.000 0.232 107 G HA3 0.594 4.554 3.960 -0.000 0.000 0.232 107 G C -0.724 174.193 174.900 0.029 0.000 1.458 107 G CA -0.186 44.920 45.100 0.009 0.000 1.062 107 G HN 0.767 nan 8.290 nan 0.000 0.566 108 A N 0.707 123.549 122.820 0.037 0.000 2.318 108 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 108 A C -2.298 175.324 177.584 0.064 0.000 1.159 108 A CA -1.252 50.823 52.037 0.064 0.000 0.799 108 A CB 1.411 20.453 19.000 0.069 0.000 1.194 108 A HN 0.481 nan 8.150 nan 0.000 0.479 109 P HA 0.241 nan 4.420 nan 0.000 0.276 109 P C -0.044 177.282 177.300 0.044 0.000 1.244 109 P CA -0.113 62.986 63.100 -0.001 0.000 0.801 109 P CB 0.724 32.385 31.700 -0.065 0.000 1.006 110 H N -1.248 117.836 119.070 0.024 0.000 2.604 110 H HA 0.209 4.765 4.556 -0.000 0.000 0.273 110 H C -0.069 175.274 175.328 0.024 0.000 0.971 110 H CA -0.067 55.999 56.048 0.030 0.000 1.249 110 H CB 0.287 30.059 29.762 0.018 0.000 1.449 110 H HN 0.328 nan 8.280 nan 0.000 0.512 111 S N 0.044 115.435 115.700 -0.515 0.000 2.502 111 S HA 0.567 5.037 4.470 -0.000 0.000 0.304 111 S C -0.012 174.460 174.600 -0.214 0.000 1.097 111 S CA 0.329 58.341 58.200 -0.312 0.000 1.045 111 S CB 1.193 64.142 63.200 -0.418 0.000 1.019 111 S HN 1.062 nan 8.310 nan 0.000 0.481 112 G N 2.268 110.989 108.800 -0.132 0.000 2.795 112 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.664 112 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.664 112 G C -0.223 174.577 174.900 -0.167 0.000 1.381 112 G CA 0.026 45.051 45.100 -0.125 0.000 0.853 112 G HN 1.344 nan 8.290 nan 0.000 0.545 113 L N -0.789 120.314 121.223 -0.200 0.000 2.758 113 L HA 0.531 4.871 4.340 -0.000 0.000 0.234 113 L C 1.228 177.918 176.870 -0.300 0.000 1.049 113 L CA 0.804 55.435 54.840 -0.349 0.000 0.908 113 L CB 0.247 42.065 42.059 -0.401 0.000 1.362 113 L HN 0.655 nan 8.230 nan 0.000 0.499 114 R N -0.161 120.219 120.500 -0.200 0.000 2.445 114 R HA 0.690 5.029 4.340 -0.000 0.000 0.308 114 R C -0.802 175.362 176.300 -0.228 0.000 0.961 114 R CA -0.344 55.615 56.100 -0.235 0.000 0.862 114 R CB 1.853 32.036 30.300 -0.195 0.000 1.144 114 R HN 0.032 nan 8.270 nan 0.000 0.447 115 S N 1.658 117.137 115.700 -0.368 0.000 2.566 115 S HA 0.509 4.978 4.470 -0.000 0.000 0.298 115 S C -1.401 172.858 174.600 -0.567 0.000 1.083 115 S CA -0.660 57.379 58.200 -0.269 0.000 0.978 115 S CB 1.067 64.182 63.200 -0.141 0.000 1.073 115 S HN 0.381 nan 8.310 nan 0.000 0.491 116 Y N 1.446 121.726 120.300 -0.033 0.000 2.326 116 Y HA 0.526 5.076 4.550 -0.000 0.000 0.331 116 Y C -0.469 175.410 175.900 -0.035 0.000 0.962 116 Y CA -0.863 57.220 58.100 -0.028 0.000 1.167 116 Y CB 1.177 39.644 38.460 0.012 0.000 1.148 116 Y HN 0.468 nan 8.280 nan 0.000 0.463 117 L N 4.108 125.334 121.223 0.005 0.000 2.265 117 L HA 0.869 5.209 4.340 -0.000 0.000 0.289 117 L C -0.378 176.500 176.870 0.015 0.000 1.033 117 L CA -0.371 54.474 54.840 0.008 0.000 0.814 117 L CB 0.233 42.260 42.059 -0.053 0.000 1.203 117 L HN 0.649 nan 8.230 nan 0.000 0.423 118 A N 4.625 127.452 122.820 0.012 0.000 2.320 118 A HA 0.807 5.126 4.320 -0.000 0.000 0.334 118 A C -1.128 176.422 177.584 -0.057 0.000 1.147 118 A CA -0.537 51.479 52.037 -0.036 0.000 0.820 118 A CB 1.750 20.701 19.000 -0.080 0.000 1.218 118 A HN 0.767 nan 8.150 nan 0.000 0.482 119 V N 2.225 122.087 119.914 -0.086 0.000 2.709 119 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 119 V C 0.089 176.064 176.094 -0.198 0.000 1.062 119 V CA -0.905 61.323 62.300 -0.120 0.000 0.901 119 V CB 1.675 33.458 31.823 -0.067 0.000 1.003 119 V HN 1.055 nan 8.190 nan 0.000 0.425 120 R N 4.527 124.842 120.500 -0.309 0.000 2.458 120 R HA 0.455 4.795 4.340 -0.000 0.000 0.303 120 R C 1.133 177.119 176.300 -0.523 0.000 1.013 120 R CA 1.487 57.309 56.100 -0.464 0.000 1.026 120 R CB 0.268 30.208 30.300 -0.600 0.000 0.948 120 R HN 1.491 nan 8.270 nan 0.000 0.417 121 G N 2.140 110.780 108.800 -0.266 0.000 2.238 121 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 121 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 121 G C 0.493 175.380 174.900 -0.022 0.000 0.996 121 G CA -0.355 44.722 45.100 -0.037 0.000 0.632 121 G HN 1.460 nan 8.290 nan 0.000 0.503 122 G N -0.315 108.446 108.800 -0.065 0.000 2.814 122 G HA2 0.112 4.071 3.960 -0.000 0.000 0.677 122 G HA3 0.112 4.071 3.960 -0.000 0.000 0.677 122 G C -0.159 174.740 174.900 -0.001 0.000 1.429 122 G CA -0.254 44.827 45.100 -0.032 0.000 0.868 122 G HN 1.134 nan 8.290 nan 0.000 0.553 123 I N 1.359 121.936 120.570 0.012 0.000 2.389 123 I HA 0.110 4.280 4.170 -0.000 0.000 0.295 123 I C 0.841 176.976 176.117 0.030 0.000 1.117 123 I CA -0.003 61.312 61.300 0.026 0.000 1.317 123 I CB 0.658 38.674 38.000 0.027 0.000 1.431 123 I HN 0.528 nan 8.210 nan 0.000 0.521 124 D N 6.179 126.598 120.400 0.033 0.000 3.038 124 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 124 D C 0.423 176.742 176.300 0.031 0.000 1.245 124 D CA -0.130 53.889 54.000 0.032 0.000 0.871 124 D CB 0.049 40.871 40.800 0.036 0.000 1.089 124 D HN 0.338 nan 8.370 nan 0.000 0.464 125 V N -1.806 118.127 119.914 0.031 0.000 3.133 125 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 125 V C 0.786 176.896 176.094 0.028 0.000 1.084 125 V CA -0.741 61.577 62.300 0.030 0.000 1.089 125 V CB 0.777 32.618 31.823 0.031 0.000 1.073 125 V HN 0.100 nan 8.190 nan 0.000 0.477 126 T N 4.756 119.326 114.554 0.026 0.000 2.867 126 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 126 T C -2.177 172.539 174.700 0.026 0.000 0.989 126 T CA -0.008 62.107 62.100 0.024 0.000 1.159 126 T CB 0.228 69.109 68.868 0.022 0.000 0.928 126 T HN 0.810 nan 8.240 nan 0.000 0.538 127 P HA 0.341 nan 4.420 nan 0.000 0.272 127 P C -1.063 176.248 177.300 0.018 0.000 1.223 127 P CA -0.498 62.614 63.100 0.021 0.000 0.784 127 P CB 0.551 32.261 31.700 0.017 0.000 0.923 128 V N 4.411 124.334 119.914 0.016 0.000 2.443 128 V HA 0.207 4.327 4.120 -0.000 0.000 0.293 128 V C 0.522 176.614 176.094 -0.003 0.000 1.021 128 V CA -0.714 61.591 62.300 0.010 0.000 0.848 128 V CB 0.725 32.558 31.823 0.017 0.000 0.998 128 V HN 0.525 nan 8.190 nan 0.000 0.424 129 L N 4.630 125.850 121.223 -0.005 0.000 3.634 129 L HA -0.243 4.097 4.340 -0.000 0.000 0.423 129 L C 1.372 178.238 176.870 -0.007 0.000 1.253 129 L CA 0.639 55.472 54.840 -0.011 0.000 0.885 129 L CB -1.649 40.392 42.059 -0.030 0.000 1.789 129 L HN 1.197 nan 8.230 nan 0.000 0.904 130 G N -0.829 107.971 108.800 0.001 0.000 2.155 130 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 130 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 130 G C 0.143 175.045 174.900 0.003 0.000 0.983 130 G CA 0.708 45.811 45.100 0.004 0.000 0.676 130 G HN 0.854 nan 8.290 nan 0.000 0.528 131 S N -1.675 114.026 115.700 0.001 0.000 2.549 131 S HA 0.692 5.162 4.470 -0.000 0.000 0.280 131 S C 0.820 175.426 174.600 0.011 0.000 1.109 131 S CA -0.607 57.593 58.200 0.000 0.000 0.905 131 S CB 1.227 64.418 63.200 -0.015 0.000 1.081 131 S HN 0.292 nan 8.310 nan 0.000 0.477 132 R N 1.487 121.998 120.500 0.018 0.000 2.388 132 R HA 0.273 4.613 4.340 -0.000 0.000 0.247 132 R C -0.067 176.258 176.300 0.042 0.000 0.931 132 R CA -0.084 56.035 56.100 0.033 0.000 1.082 132 R CB 0.402 30.724 30.300 0.037 0.000 1.135 132 R HN 0.400 nan 8.270 nan 0.000 0.525 133 S N 0.828 116.542 115.700 0.023 0.000 2.545 133 S HA 0.081 4.551 4.470 -0.000 0.000 0.275 133 S C -0.833 173.805 174.600 0.063 0.000 1.299 133 S CA -0.411 57.804 58.200 0.024 0.000 1.048 133 S CB 0.570 63.754 63.200 -0.028 0.000 0.938 133 S HN 0.175 nan 8.310 nan 0.000 0.496 134 Y N 2.847 123.131 120.300 -0.026 0.000 2.313 134 Y HA 0.307 4.857 4.550 -0.000 0.000 0.332 134 Y C -0.128 175.754 175.900 -0.029 0.000 1.071 134 Y CA -0.930 57.156 58.100 -0.023 0.000 1.169 134 Y CB 0.699 39.149 38.460 -0.016 0.000 1.192 134 Y HN 0.498 nan 8.280 nan 0.000 0.487 135 D N 5.857 125.807 120.400 -0.750 0.000 2.427 135 D HA 0.228 4.868 4.640 -0.000 0.000 0.226 135 D C -0.371 175.414 176.300 -0.857 0.000 1.076 135 D CA -0.103 53.555 54.000 -0.570 0.000 0.849 135 D CB 1.081 41.666 40.800 -0.358 0.000 1.052 135 D HN 0.445 nan 8.370 nan 0.000 0.515 139 A N 0.903 123.591 122.820 -0.219 0.000 2.860 139 A HA -0.146 4.173 4.320 -0.000 0.000 0.267 139 A C 0.175 177.706 177.584 -0.088 0.000 1.421 139 A CA 1.128 53.081 52.037 -0.141 0.000 0.831 139 A CB -2.636 16.415 19.000 0.085 0.000 1.041 139 A HN 0.882 nan 8.150 nan 0.000 0.623 140 I N -0.136 120.304 120.570 -0.217 0.000 2.395 140 I HA 0.544 4.713 4.170 -0.000 0.000 0.289 140 I C 1.160 177.229 176.117 -0.081 0.000 1.023 140 I CA 1.132 62.369 61.300 -0.106 0.000 1.350 140 I CB 1.286 39.220 38.000 -0.110 0.000 1.409 140 I HN 1.233 nan 8.210 nan 0.000 0.507 141 G N 6.786 115.626 108.800 0.066 0.000 2.422 141 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.607 141 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.607 141 G C -3.126 171.914 174.900 0.233 0.000 1.270 141 G CA -1.255 43.923 45.100 0.130 0.000 0.992 141 G HN 0.388 nan 8.290 nan 0.000 0.499 142 P HA 0.394 nan 4.420 nan 0.000 0.267 142 P C 0.319 177.632 177.300 0.022 0.000 1.205 142 P CA 0.132 63.288 63.100 0.094 0.000 0.765 142 P CB 0.821 32.554 31.700 0.055 0.000 0.828 143 S N 5.078 120.727 115.700 -0.086 0.000 2.558 143 S HA 0.070 4.540 4.470 -0.000 0.000 0.287 143 S C -1.979 172.348 174.600 -0.455 0.000 1.321 143 S CA -0.489 57.518 58.200 -0.322 0.000 1.048 143 S CB -0.877 62.231 63.200 -0.153 0.000 0.844 143 S HN 0.399 nan 8.310 nan 0.000 0.512 144 P HA 0.016 nan 4.420 nan 0.000 0.261 144 P C -0.377 176.817 177.300 -0.176 0.000 1.173 144 P CA 0.168 63.028 63.100 -0.400 0.000 0.760 144 P CB 0.186 31.682 31.700 -0.340 0.000 0.783 145 L N 4.048 125.221 121.223 -0.082 0.000 2.506 145 L HA 0.123 4.463 4.340 -0.000 0.000 0.281 145 L C 1.226 178.106 176.870 0.018 0.000 1.228 145 L CA 0.590 55.434 54.840 0.007 0.000 0.850 145 L CB -0.080 42.045 42.059 0.109 0.000 1.110 145 L HN 0.398 nan 8.230 nan 0.000 0.496 146 R N 2.302 122.813 120.500 0.018 0.000 2.795 146 R HA 0.443 4.783 4.340 -0.000 0.000 0.275 146 R C -2.556 173.746 176.300 0.003 0.000 0.981 146 R CA -1.983 54.120 56.100 0.006 0.000 0.917 146 R CB 1.740 32.035 30.300 -0.009 0.000 1.202 146 R HN 0.308 nan 8.270 nan 0.000 0.469 147 P HA 0.020 nan 4.420 nan 0.000 0.265 147 P C 0.472 177.759 177.300 -0.021 0.000 1.193 147 P CA 0.882 63.963 63.100 -0.032 0.000 0.765 147 P CB 0.656 32.335 31.700 -0.036 0.000 0.823 148 G N 1.844 110.630 108.800 -0.023 0.000 2.232 148 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.226 148 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.226 148 G C -0.127 174.771 174.900 -0.002 0.000 0.996 148 G CA -0.374 44.718 45.100 -0.013 0.000 0.626 148 G HN 0.506 nan 8.290 nan 0.000 0.509 149 D N 0.682 121.085 120.400 0.005 0.000 2.424 149 D HA 0.440 5.080 4.640 -0.000 0.000 0.244 149 D C 0.377 176.692 176.300 0.025 0.000 1.134 149 D CA 0.298 54.308 54.000 0.018 0.000 0.881 149 D CB 1.768 42.586 40.800 0.030 0.000 1.191 149 D HN 0.207 nan 8.370 nan 0.000 0.445 150 V N 3.968 123.898 119.914 0.026 0.000 2.334 150 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 150 V C 0.197 176.314 176.094 0.039 0.000 1.016 150 V CA -0.712 61.607 62.300 0.031 0.000 0.832 150 V CB 0.995 32.831 31.823 0.023 0.000 0.999 150 V HN 0.296 nan 8.190 nan 0.000 0.439 151 L N 7.873 129.127 121.223 0.052 0.000 2.282 151 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 151 L C -2.350 174.549 176.870 0.049 0.000 1.033 151 L CA -1.792 53.081 54.840 0.054 0.000 0.807 151 L CB 1.904 44.007 42.059 0.073 0.000 1.209 151 L HN 0.400 nan 8.230 nan 0.000 0.423 152 P HA 0.156 nan 4.420 nan 0.000 0.278 152 P C -0.724 176.605 177.300 0.048 0.000 1.238 152 P CA -0.341 62.785 63.100 0.043 0.000 0.794 152 P CB 1.188 32.911 31.700 0.037 0.000 0.955 153 V N 2.915 122.863 119.914 0.058 0.000 2.394 153 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 153 V C 1.222 177.369 176.094 0.088 0.000 1.031 153 V CA -0.315 62.025 62.300 0.067 0.000 0.881 153 V CB 0.919 32.789 31.823 0.080 0.000 0.982 153 V HN 0.760 nan 8.190 nan 0.000 0.451 154 G N 3.163 112.013 108.800 0.082 0.000 2.636 154 G HA2 0.241 4.200 3.960 -0.000 0.000 0.246 154 G HA3 0.241 4.200 3.960 -0.000 0.000 0.246 154 G C -0.037 174.961 174.900 0.162 0.000 1.216 154 G CA -0.405 44.749 45.100 0.091 0.000 0.854 154 G HN 0.638 nan 8.290 nan 0.000 0.572 155 E N 0.945 121.202 120.200 0.095 0.000 2.392 155 E HA 0.165 4.515 4.350 -0.000 0.000 0.264 155 E C 0.315 176.983 176.600 0.114 0.000 1.024 155 E CA 0.429 56.858 56.400 0.049 0.000 0.903 155 E CB 0.745 30.447 29.700 0.003 0.000 0.963 155 E HN 0.760 nan 8.360 nan 0.000 0.432 156 H N -1.831 117.243 119.070 0.007 0.000 3.003 156 H HA 0.291 4.847 4.556 -0.000 0.000 0.327 156 H C -0.849 174.496 175.328 0.029 0.000 1.353 156 H CA -0.834 55.217 56.048 0.006 0.000 1.142 156 H CB 0.501 30.256 29.762 -0.012 0.000 1.864 156 H HN 0.364 nan 8.280 nan 0.000 0.529 157 T N -0.482 114.146 114.554 0.123 0.000 2.897 157 T HA 0.099 4.449 4.350 -0.000 0.000 0.294 157 T C 0.371 175.222 174.700 0.252 0.000 1.004 157 T CA -0.433 61.729 62.100 0.103 0.000 1.106 157 T CB 1.141 70.071 68.868 0.103 0.000 0.949 157 T HN 0.471 nan 8.240 nan 0.000 0.520 158 D N 0.520 121.031 120.400 0.185 0.000 2.183 158 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 158 D C 1.024 177.488 176.300 0.273 0.000 0.969 158 D CA 0.930 55.088 54.000 0.263 0.000 0.842 158 D CB 0.065 40.951 40.800 0.144 0.000 0.957 158 D HN 0.857 nan 8.370 nan 0.000 0.484 159 E N 0.742 121.051 120.200 0.181 0.000 2.313 159 E HA 0.279 4.629 4.350 -0.000 0.000 0.276 159 E C -0.834 175.906 176.600 0.234 0.000 1.031 159 E CA -0.342 56.123 56.400 0.110 0.000 0.857 159 E CB 0.644 30.372 29.700 0.047 0.000 1.040 159 E HN 0.034 nan 8.360 nan 0.000 0.408 160 F N 0.886 120.866 119.950 0.049 0.000 2.719 160 F HA 0.535 5.062 4.527 -0.000 0.000 0.309 160 F C -3.028 172.791 175.800 0.031 0.000 1.138 160 F CA -2.110 55.912 58.000 0.038 0.000 0.943 160 F CB 0.417 39.439 39.000 0.037 0.000 1.304 160 F HN 0.188 nan 8.300 nan 0.000 0.445 161 P HA 0.304 nan 4.420 nan 0.000 0.293 161 P C -1.256 176.152 177.300 0.180 0.000 1.313 161 P CA -0.216 62.937 63.100 0.088 0.000 0.787 161 P CB 1.241 32.994 31.700 0.088 0.000 0.910 162 E N 2.659 122.873 120.200 0.023 0.000 1.852 162 E HA 0.146 4.496 4.350 -0.000 0.000 0.276 162 E C -0.126 176.523 176.600 0.082 0.000 1.163 162 E CA -0.419 56.042 56.400 0.102 0.000 1.117 162 E CB -0.156 29.546 29.700 0.003 0.000 1.124 162 E HN 0.387 nan 8.360 nan 0.000 0.458 163 L N 2.530 123.813 121.223 0.101 0.000 2.483 163 L HA -0.047 4.293 4.340 -0.000 0.000 0.275 163 L C 0.588 177.489 176.870 0.052 0.000 1.220 163 L CA 0.432 55.310 54.840 0.064 0.000 0.833 163 L CB 0.391 42.486 42.059 0.060 0.000 1.102 163 L HN 0.344 nan 8.230 nan 0.000 0.490 164 D N 2.839 123.261 120.400 0.037 0.000 2.371 164 D HA 0.118 4.758 4.640 -0.000 0.000 0.256 164 D C -0.204 176.112 176.300 0.027 0.000 1.193 164 D CA -0.145 53.874 54.000 0.031 0.000 0.881 164 D CB 1.016 41.830 40.800 0.024 0.000 1.143 164 D HN 0.355 nan 8.370 nan 0.000 0.473 165 Q N 0.388 120.205 119.800 0.028 0.000 2.226 165 Q HA 0.542 4.882 4.340 -0.000 0.000 0.256 165 Q C -0.600 175.410 176.000 0.016 0.000 0.962 165 Q CA -0.735 55.080 55.803 0.021 0.000 0.887 165 Q CB 1.749 30.499 28.738 0.021 0.000 1.282 165 Q HN 0.588 nan 8.270 nan 0.000 0.449 166 A N 3.306 126.133 122.820 0.011 0.000 2.511 166 A HA 0.387 4.707 4.320 -0.000 0.000 0.242 166 A C -1.965 175.624 177.584 0.009 0.000 1.069 166 A CA -0.890 51.152 52.037 0.009 0.000 0.763 166 A CB -0.749 18.254 19.000 0.005 0.000 1.001 166 A HN 0.584 nan 8.150 nan 0.000 0.498 167 P HA 0.271 nan 4.420 nan 0.000 0.268 167 P C -0.814 176.491 177.300 0.008 0.000 1.208 167 P CA -0.231 62.875 63.100 0.011 0.000 0.777 167 P CB 0.378 32.084 31.700 0.011 0.000 0.875 168 V N 1.275 121.194 119.914 0.008 0.000 2.394 168 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 168 V C 0.527 176.624 176.094 0.004 0.000 1.031 168 V CA -1.057 61.246 62.300 0.005 0.000 0.881 168 V CB 0.769 32.596 31.823 0.006 0.000 0.982 168 V HN 0.725 nan 8.190 nan 0.000 0.451 169 A N 4.199 127.021 122.820 0.003 0.000 2.488 169 A HA 0.652 4.972 4.320 -0.000 0.000 0.249 169 A C 0.816 178.400 177.584 0.000 0.000 1.083 169 A CA 0.272 52.311 52.037 0.003 0.000 0.768 169 A CB 0.105 19.106 19.000 0.002 0.000 1.017 169 A HN 1.415 nan 8.150 nan 0.000 0.496 170 A N 2.683 125.504 122.820 0.001 0.000 2.425 170 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 170 A C 0.271 177.850 177.584 -0.008 0.000 1.077 170 A CA -0.193 51.842 52.037 -0.003 0.000 0.781 170 A CB -0.098 18.905 19.000 0.004 0.000 1.020 170 A HN 0.771 nan 8.150 nan 0.000 0.494 171 I N 1.479 122.037 120.570 -0.021 0.000 2.474 171 I HA 0.280 4.449 4.170 -0.000 0.000 0.287 171 I C 1.117 177.222 176.117 -0.019 0.000 1.048 171 I CA -0.069 61.215 61.300 -0.026 0.000 1.383 171 I CB 1.195 39.166 38.000 -0.048 0.000 1.412 171 I HN 0.743 nan 8.210 nan 0.000 0.531 172 A N 5.991 128.805 122.820 -0.010 0.000 2.545 172 A HA 0.018 4.338 4.320 -0.000 0.000 0.253 172 A C 1.053 178.637 177.584 -0.001 0.000 1.074 172 A CA 0.192 52.229 52.037 0.000 0.000 0.760 172 A CB -0.066 18.937 19.000 0.004 0.000 1.005 172 A HN 0.900 nan 8.150 nan 0.000 0.506 173 E N 1.341 121.550 120.200 0.015 0.000 2.122 173 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 173 E C 0.584 177.203 176.600 0.031 0.000 0.977 173 E CA 1.099 57.518 56.400 0.031 0.000 0.820 173 E CB 0.212 29.952 29.700 0.067 0.000 0.770 173 E HN 0.877 nan 8.360 nan 0.000 0.462 174 D N -0.519 119.896 120.400 0.025 0.000 3.066 174 D HA 0.038 4.678 4.640 -0.000 0.000 0.225 174 D C -0.205 176.105 176.300 0.017 0.000 1.397 174 D CA -0.102 53.911 54.000 0.022 0.000 1.344 174 D CB 0.227 41.039 40.800 0.021 0.000 0.934 174 D HN -0.246 nan 8.370 nan 0.000 0.202 175 V N 2.031 121.955 119.914 0.016 0.000 2.521 175 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 175 V C 0.027 176.134 176.094 0.022 0.000 1.034 175 V CA -0.345 61.966 62.300 0.018 0.000 1.045 175 V CB 1.124 32.958 31.823 0.019 0.000 0.974 175 V HN 0.128 nan 8.190 nan 0.000 0.480 176 V N 5.356 125.282 119.914 0.020 0.000 2.370 176 V HA 0.371 4.491 4.120 -0.000 0.000 0.283 176 V C 0.087 176.197 176.094 0.027 0.000 1.023 176 V CA -0.704 61.607 62.300 0.018 0.000 0.857 176 V CB 1.351 33.177 31.823 0.006 0.000 0.985 176 V HN 0.837 nan 8.190 nan 0.000 0.443 177 E N 5.741 125.973 120.200 0.052 0.000 2.174 177 E HA 0.602 4.951 4.350 -0.000 0.000 0.282 177 E C -1.008 175.639 176.600 0.080 0.000 0.992 177 E CA -0.373 56.090 56.400 0.105 0.000 0.803 177 E CB 2.531 32.341 29.700 0.184 0.000 1.090 177 E HN 0.501 nan 8.360 nan 0.000 0.396 178 L N 2.257 123.505 121.223 0.041 0.000 2.386 178 L HA 0.281 4.620 4.340 -0.000 0.000 0.271 178 L C 0.067 176.960 176.870 0.037 0.000 0.993 178 L CA -1.041 53.810 54.840 0.018 0.000 0.819 178 L CB 1.925 43.961 42.059 -0.038 0.000 1.294 178 L HN 0.172 nan 8.230 nan 0.000 0.414 179 Q N 2.572 122.405 119.800 0.055 0.000 2.267 179 Q HA 0.499 4.839 4.340 -0.000 0.000 0.255 179 Q C -0.861 175.159 176.000 0.034 0.000 0.923 179 Q CA -0.370 55.474 55.803 0.069 0.000 0.925 179 Q CB 2.651 31.433 28.738 0.073 0.000 1.195 179 Q HN 0.343 nan 8.270 nan 0.000 0.417 180 V N 2.561 122.506 119.914 0.053 0.000 2.531 180 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 180 V C -0.111 176.059 176.094 0.127 0.000 1.034 180 V CA -0.894 61.451 62.300 0.075 0.000 0.865 180 V CB 2.138 33.979 31.823 0.030 0.000 0.995 180 V HN 0.493 nan 8.190 nan 0.000 0.424 181 V N 7.925 127.851 119.914 0.020 0.000 2.439 181 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 181 V C -1.842 174.189 176.094 -0.104 0.000 1.040 181 V CA -1.385 60.825 62.300 -0.150 0.000 1.002 181 V CB 1.130 32.907 31.823 -0.077 0.000 1.000 181 V HN 0.728 nan 8.190 nan 0.000 0.477 182 P HA 0.338 nan 4.420 nan 0.000 0.268 182 P C 0.399 177.569 177.300 -0.218 0.000 1.205 182 P CA 1.010 63.849 63.100 -0.436 0.000 0.771 182 P CB 0.812 31.915 31.700 -0.995 0.000 0.858 183 G N 3.852 112.582 108.800 -0.116 0.000 2.685 183 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.387 183 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.387 183 G C -2.257 172.630 174.900 -0.021 0.000 1.324 183 G CA -0.227 44.845 45.100 -0.047 0.000 0.878 183 G HN 0.370 nan 8.290 nan 0.000 0.527 184 P HA 0.087 nan 4.420 nan 0.000 0.235 184 P C 0.885 178.173 177.300 -0.020 0.000 1.177 184 P CA 0.707 63.792 63.100 -0.024 0.000 0.785 184 P CB 0.254 31.936 31.700 -0.029 0.000 0.885 185 R N 0.898 121.372 120.500 -0.044 0.000 2.694 185 R HA 0.086 4.425 4.340 -0.000 0.000 0.334 185 R C 1.018 177.392 176.300 0.123 0.000 1.143 185 R CA 0.093 56.145 56.100 -0.080 0.000 1.073 185 R CB -0.719 29.282 30.300 -0.499 0.000 1.366 185 R HN 0.359 nan 8.270 nan 0.000 0.577 186 D N 1.040 121.543 120.400 0.171 0.000 2.263 186 D HA -0.199 4.441 4.640 -0.000 0.000 0.208 186 D C 0.818 177.291 176.300 0.288 0.000 0.971 186 D CA 0.899 55.081 54.000 0.303 0.000 0.867 186 D CB -0.004 40.852 40.800 0.094 0.000 0.929 186 D HN 0.282 nan 8.370 nan 0.000 0.492 187 D N -0.106 120.396 120.400 0.170 0.000 2.350 187 D HA -0.190 4.450 4.640 -0.000 0.000 0.216 187 D C 1.330 177.659 176.300 0.048 0.000 0.968 187 D CA 0.216 54.282 54.000 0.110 0.000 0.894 187 D CB -0.896 39.955 40.800 0.086 0.000 0.909 187 D HN 0.289 nan 8.370 nan 0.000 0.520 188 W N 0.288 121.366 121.300 -0.371 0.000 2.595 188 W HA 0.179 4.839 4.660 -0.000 0.000 0.257 188 W C 0.176 176.166 176.519 -0.880 0.000 1.267 188 W CA -0.105 56.803 57.345 -0.729 0.000 1.300 188 W CB -0.330 28.439 29.460 -1.152 0.000 1.120 188 W HN -0.195 nan 8.180 nan 0.000 0.618 189 F N -1.100 118.932 119.950 0.137 0.000 2.422 189 F HA 0.245 4.772 4.527 -0.000 0.000 0.333 189 F C 1.097 176.957 175.800 0.101 0.000 1.095 189 F CA -1.104 56.967 58.000 0.119 0.000 1.038 189 F CB 0.550 39.628 39.000 0.130 0.000 1.156 189 F HN -0.462 nan 8.300 nan 0.000 0.483 190 V N 0.239 120.312 119.914 0.266 0.000 2.287 190 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 190 V C 0.443 176.641 176.094 0.173 0.000 1.053 190 V CA 2.032 64.434 62.300 0.170 0.000 1.027 190 V CB -0.345 31.566 31.823 0.146 0.000 0.646 190 V HN 0.748 nan 8.190 nan 0.000 0.447 191 D N -0.976 119.552 120.400 0.213 0.000 2.363 191 D HA 0.239 4.878 4.640 -0.000 0.000 0.258 191 D C -1.895 174.539 176.300 0.223 0.000 1.259 191 D CA -1.915 52.197 54.000 0.185 0.000 0.921 191 D CB 1.572 42.454 40.800 0.137 0.000 1.201 191 D HN 0.125 nan 8.370 nan 0.000 0.524 192 P HA -0.034 nan 4.420 nan 0.000 0.223 192 P C 0.637 178.143 177.300 0.344 0.000 1.151 192 P CA 0.515 63.797 63.100 0.303 0.000 0.787 192 P CB 0.555 32.474 31.700 0.364 0.000 0.788 193 D N -0.136 120.453 120.400 0.316 0.000 2.310 193 D HA -0.057 4.582 4.640 -0.000 0.000 0.212 193 D C 1.957 178.324 176.300 0.111 0.000 0.965 193 D CA 0.545 54.712 54.000 0.277 0.000 0.879 193 D CB -0.422 40.537 40.800 0.265 0.000 0.921 193 D HN 0.264 nan 8.370 nan 0.000 0.510 194 I N 0.506 121.143 120.570 0.112 0.000 2.248 194 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 194 I C 2.317 178.492 176.117 0.096 0.000 1.107 194 I CA 0.452 61.794 61.300 0.070 0.000 1.373 194 I CB -0.098 37.964 38.000 0.103 0.000 1.055 194 I HN 0.018 nan 8.210 nan 0.000 0.418 195 L N 0.769 122.066 121.223 0.125 0.000 2.043 195 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 195 L C 2.169 179.042 176.870 0.005 0.000 1.075 195 L CA 1.946 56.870 54.840 0.139 0.000 0.752 195 L CB -0.377 41.595 42.059 -0.145 0.000 0.891 195 L HN 0.292 nan 8.230 nan 0.000 0.432 196 V N -2.589 117.163 119.914 -0.271 0.000 3.514 196 V HA 0.163 4.283 4.120 -0.000 0.000 0.301 196 V C 1.408 177.382 176.094 -0.200 0.000 1.346 196 V CA 0.619 62.691 62.300 -0.379 0.000 1.156 196 V CB -0.846 30.538 31.823 -0.732 0.000 1.029 196 V HN 0.672 nan 8.190 nan 0.000 0.428 197 R N -1.176 119.237 120.500 -0.144 0.000 2.566 197 R HA 0.398 4.738 4.340 -0.000 0.000 0.388 197 R C -0.138 176.034 176.300 -0.213 0.000 0.989 197 R CA -0.145 55.878 56.100 -0.129 0.000 1.164 197 R CB 0.042 30.300 30.300 -0.069 0.000 1.459 197 R HN 0.338 nan 8.270 nan 0.000 0.553 198 T N 1.014 115.356 114.554 -0.354 0.000 2.823 198 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 198 T C -0.668 173.626 174.700 -0.676 0.000 0.998 198 T CA -0.733 60.972 62.100 -0.658 0.000 0.994 198 T CB 1.420 69.561 68.868 -1.211 0.000 0.960 198 T HN 0.084 nan 8.240 nan 0.000 0.448 199 N N 2.591 120.989 118.700 -0.504 0.000 2.482 199 N HA 0.139 4.878 4.740 -0.000 0.000 0.242 199 N C -1.001 174.313 175.510 -0.327 0.000 1.100 199 N CA -0.188 52.679 53.050 -0.304 0.000 0.946 199 N CB 0.365 38.743 38.487 -0.181 0.000 1.227 199 N HN 0.565 nan 8.380 nan 0.000 0.508 200 W N 2.318 123.567 121.300 -0.086 0.000 2.287 200 W HA 0.294 4.954 4.660 0.000 0.000 0.313 200 W C 0.549 177.021 176.519 -0.078 0.000 1.267 200 W CA -0.734 56.561 57.345 -0.084 0.000 1.201 200 W CB 0.564 29.968 29.460 -0.093 0.000 1.196 200 W HN 0.241 nan 8.180 nan 0.000 0.536 201 L N 4.384 125.699 121.223 0.154 0.000 2.307 201 L HA 0.469 4.809 4.340 -0.000 0.000 0.282 201 L C -0.308 176.595 176.870 0.055 0.000 1.051 201 L CA -0.526 54.352 54.840 0.063 0.000 0.804 201 L CB 1.065 43.127 42.059 0.004 0.000 1.197 201 L HN 0.161 nan 8.230 nan 0.000 0.431 202 V N 3.748 123.682 119.914 0.033 0.000 2.432 202 V HA 0.312 4.431 4.120 -0.000 0.000 0.271 202 V C 0.676 176.775 176.094 0.009 0.000 1.046 202 V CA -0.280 62.029 62.300 0.015 0.000 0.945 202 V CB 0.820 32.651 31.823 0.013 0.000 0.992 202 V HN 0.919 nan 8.190 nan 0.000 0.471 203 T N 1.422 115.974 114.554 -0.003 0.000 2.847 203 T HA 0.173 4.523 4.350 -0.000 0.000 0.279 203 T C 0.962 175.676 174.700 0.024 0.000 0.984 203 T CA -0.462 61.637 62.100 -0.002 0.000 0.988 203 T CB 0.843 69.697 68.868 -0.024 0.000 1.040 203 T HN 0.473 nan 8.240 nan 0.000 0.528 204 N N -0.064 118.655 118.700 0.032 0.000 2.550 204 N HA -0.006 4.734 4.740 -0.000 0.000 0.186 204 N C 1.396 176.936 175.510 0.049 0.000 1.110 204 N CA 0.161 53.244 53.050 0.055 0.000 0.912 204 N CB -0.256 38.254 38.487 0.038 0.000 0.968 204 N HN 0.392 nan 8.380 nan 0.000 0.448 205 R N -0.335 120.185 120.500 0.032 0.000 2.299 205 R HA 0.210 4.550 4.340 -0.000 0.000 0.197 205 R C 0.194 176.514 176.300 0.035 0.000 0.971 205 R CA -0.023 56.096 56.100 0.033 0.000 1.030 205 R CB -0.816 29.500 30.300 0.026 0.000 0.932 205 R HN 0.026 nan 8.270 nan 0.000 0.477 206 S N 2.286 118.005 115.700 0.032 0.000 2.560 206 S HA 0.130 4.600 4.470 -0.000 0.000 0.284 206 S C 0.233 174.853 174.600 0.033 0.000 1.327 206 S CA 0.053 58.268 58.200 0.024 0.000 1.055 206 S CB 0.606 63.814 63.200 0.014 0.000 0.868 206 S HN 0.372 nan 8.310 nan 0.000 0.506 207 D N 0.918 121.333 120.400 0.026 0.000 2.946 207 D HA 0.238 4.878 4.640 -0.000 0.000 0.337 207 D C 0.060 176.373 176.300 0.021 0.000 1.332 207 D CA -0.893 53.125 54.000 0.030 0.000 0.935 207 D CB 0.158 40.983 40.800 0.041 0.000 1.440 207 D HN 0.271 nan 8.370 nan 0.000 0.540 208 R N -0.475 120.039 120.500 0.024 0.000 2.316 208 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 208 R C 1.529 177.842 176.300 0.022 0.000 1.029 208 R CA 0.476 56.587 56.100 0.019 0.000 1.018 208 R CB -0.209 30.101 30.300 0.017 0.000 0.888 208 R HN 0.231 nan 8.270 nan 0.000 0.471 209 V N -0.524 119.405 119.914 0.025 0.000 2.446 209 V HA 0.119 4.239 4.120 -0.000 0.000 0.244 209 V C 1.173 177.299 176.094 0.053 0.000 1.039 209 V CA 1.448 63.770 62.300 0.037 0.000 1.045 209 V CB 0.239 32.080 31.823 0.029 0.000 0.681 209 V HN 0.525 nan 8.190 nan 0.000 0.459 213 L N 2.159 123.336 121.223 -0.077 0.000 2.331 213 L HA 0.818 5.158 4.340 -0.000 0.000 0.275 213 L C 0.412 177.285 176.870 0.005 0.000 1.022 213 L CA -1.398 53.415 54.840 -0.045 0.000 0.812 213 L CB 2.049 43.993 42.059 -0.191 0.000 1.257 213 L HN 0.465 nan 8.230 nan 0.000 0.435 214 V N -1.036 118.924 119.914 0.076 0.000 2.735 214 V HA 1.089 5.209 4.120 -0.000 0.000 0.310 214 V C -0.144 176.056 176.094 0.178 0.000 1.061 214 V CA -0.238 61.999 62.300 -0.105 0.000 0.913 214 V CB 1.329 32.879 31.823 -0.455 0.000 1.005 214 V HN 0.971 nan 8.190 nan 0.000 0.428 218 L N 2.259 123.584 121.223 0.170 0.000 2.315 218 L HA 0.262 4.602 4.340 -0.000 0.000 0.283 218 L C 1.037 178.072 176.870 0.274 0.000 1.089 218 L CA 0.024 54.963 54.840 0.165 0.000 0.833 218 L CB 0.060 42.093 42.059 -0.044 0.000 1.170 218 L HN 0.597 nan 8.230 nan 0.000 0.442 219 E N 3.108 123.482 120.200 0.290 0.000 2.301 219 E HA 0.289 4.638 4.350 -0.000 0.000 0.275 219 E C -1.073 175.836 176.600 0.515 0.000 1.030 219 E CA -0.694 55.895 56.400 0.316 0.000 0.852 219 E CB 0.703 30.504 29.700 0.168 0.000 1.060 219 E HN 0.246 nan 8.360 nan 0.000 0.401 220 Y N 1.827 122.250 120.300 0.205 0.000 2.336 220 Y HA 0.130 4.680 4.550 -0.000 0.000 0.331 220 Y C 1.617 177.523 175.900 0.010 0.000 1.211 220 Y CA -0.834 57.322 58.100 0.094 0.000 1.346 220 Y CB 0.825 39.322 38.460 0.062 0.000 1.271 220 Y HN 0.606 nan 8.280 nan 0.000 0.538 221 R N 0.908 121.440 120.500 0.052 0.000 2.075 221 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 221 R C -0.337 175.941 176.300 -0.036 0.000 1.126 221 R CA 1.127 57.214 56.100 -0.020 0.000 0.963 221 R CB 0.050 30.280 30.300 -0.116 0.000 0.858 221 R HN 0.589 nan 8.270 nan 0.000 0.435 222 N N 0.615 119.269 118.700 -0.078 0.000 2.776 222 N HA 0.155 4.895 4.740 -0.000 0.000 0.245 222 N C -2.331 173.208 175.510 0.048 0.000 1.121 222 N CA -1.179 51.825 53.050 -0.077 0.000 0.852 222 N CB 1.806 40.169 38.487 -0.205 0.000 1.142 222 N HN -0.067 nan 8.380 nan 0.000 0.514 223 P HA -0.065 nan 4.420 nan 0.000 0.221 223 P C 0.451 177.762 177.300 0.019 0.000 1.145 223 P CA 1.132 64.246 63.100 0.023 0.000 0.795 223 P CB 0.468 32.132 31.700 -0.060 0.000 0.775 224 D N -1.701 118.715 120.400 0.028 0.000 2.350 224 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 224 D C 0.849 177.193 176.300 0.074 0.000 1.031 224 D CA 0.128 54.149 54.000 0.035 0.000 0.861 224 D CB -0.118 40.687 40.800 0.008 0.000 0.926 224 D HN 0.154 nan 8.370 nan 0.000 0.520 225 R N 1.654 122.197 120.500 0.071 0.000 2.484 225 R HA 0.037 4.377 4.340 -0.000 0.000 0.293 225 R C -0.201 176.265 176.300 0.277 0.000 1.023 225 R CA 0.357 56.474 56.100 0.029 0.000 1.037 225 R CB 0.334 30.433 30.300 -0.335 0.000 0.951 225 R HN 0.027 nan 8.270 nan 0.000 0.418 226 Q N 3.693 123.642 119.800 0.248 0.000 2.307 226 Q HA 0.242 4.582 4.340 -0.000 0.000 0.262 226 Q C -0.923 175.299 176.000 0.370 0.000 0.961 226 Q CA -0.786 55.197 55.803 0.300 0.000 0.882 226 Q CB 2.146 30.982 28.738 0.163 0.000 1.264 226 Q HN 0.430 nan 8.270 nan 0.000 0.446 227 L N 4.677 126.110 121.223 0.351 0.000 2.290 227 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 227 L C -2.347 174.568 176.870 0.076 0.000 1.078 227 L CA -1.498 53.458 54.840 0.192 0.000 0.815 227 L CB 0.604 42.563 42.059 -0.168 0.000 1.162 227 L HN 0.406 nan 8.230 nan 0.000 0.435 228 P HA 0.123 nan 4.420 nan 0.000 0.268 228 P C -0.608 176.684 177.300 -0.013 0.000 1.205 228 P CA -0.132 62.984 63.100 0.027 0.000 0.771 228 P CB 0.554 32.274 31.700 0.033 0.000 0.858 229 S N 1.795 117.478 115.700 -0.027 0.000 2.558 229 S HA 0.058 4.528 4.470 -0.000 0.000 0.293 229 S C 0.297 174.873 174.600 -0.041 0.000 1.292 229 S CA 0.113 58.283 58.200 -0.049 0.000 1.063 229 S CB -0.371 62.800 63.200 -0.048 0.000 0.831 229 S HN 0.525 nan 8.310 nan 0.000 0.499 230 E N 1.318 121.487 120.200 -0.052 0.000 2.367 230 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 230 E C -0.014 176.567 176.600 -0.031 0.000 0.903 230 E CA -1.398 54.978 56.400 -0.040 0.000 0.764 230 E CB 0.936 30.607 29.700 -0.048 0.000 1.252 230 E HN 0.517 nan 8.360 nan 0.000 0.446 231 G N 0.718 109.509 108.800 -0.015 0.000 2.391 231 G HA2 0.367 4.327 3.960 -0.000 0.000 0.234 231 G HA3 0.367 4.327 3.960 -0.000 0.000 0.234 231 G C -0.341 174.554 174.900 -0.007 0.000 1.284 231 G CA 0.251 45.353 45.100 0.003 0.000 0.873 231 G HN 0.634 nan 8.290 nan 0.000 0.549 232 A N 1.494 124.324 122.820 0.017 0.000 2.387 232 A HA 1.004 5.324 4.320 -0.000 0.000 0.303 232 A C 0.293 177.788 177.584 -0.148 0.000 1.145 232 A CA 0.007 52.002 52.037 -0.070 0.000 0.801 232 A CB 1.877 20.836 19.000 -0.068 0.000 1.342 232 A HN 1.577 nan 8.150 nan 0.000 0.440 233 T N -1.763 112.572 114.554 -0.364 0.000 2.883 233 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 233 T C -0.201 174.141 174.700 -0.598 0.000 1.117 233 T CA -0.910 60.950 62.100 -0.399 0.000 1.006 233 T CB 1.102 69.888 68.868 -0.137 0.000 1.191 233 T HN 1.070 nan 8.240 nan 0.000 0.508 234 R N 0.279 120.559 120.500 -0.366 0.000 2.643 234 R HA 0.507 4.847 4.340 -0.000 0.000 0.270 234 R C 1.177 177.395 176.300 -0.137 0.000 1.061 234 R CA 0.389 56.371 56.100 -0.195 0.000 1.107 234 R CB -0.436 29.861 30.300 -0.004 0.000 0.999 234 R HN 1.550 nan 8.270 nan 0.000 0.460 235 G N 0.730 109.463 108.800 -0.111 0.000 2.195 235 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 235 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 235 G C 0.253 175.094 174.900 -0.097 0.000 0.984 235 G CA -0.009 45.040 45.100 -0.086 0.000 0.633 235 G HN 1.045 nan 8.290 nan 0.000 0.525 236 A N 0.385 123.126 122.820 -0.131 0.000 2.440 236 A HA 0.646 4.966 4.320 -0.000 0.000 0.251 236 A C 0.509 178.032 177.584 -0.102 0.000 1.089 236 A CA 0.099 52.068 52.037 -0.113 0.000 0.779 236 A CB 0.116 19.034 19.000 -0.137 0.000 1.022 236 A HN 0.826 nan 8.150 nan 0.000 0.492 237 I N 3.165 123.679 120.570 -0.092 0.000 2.282 237 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 237 I C 0.331 176.391 176.117 -0.095 0.000 1.090 237 I CA 0.039 61.269 61.300 -0.118 0.000 1.231 237 I CB 0.394 38.299 38.000 -0.159 0.000 1.434 237 I HN 0.698 nan 8.210 nan 0.000 0.487 238 Q N 4.399 124.160 119.800 -0.064 0.000 2.299 238 Q HA 0.427 4.766 4.340 -0.000 0.000 0.246 238 Q C -0.658 175.313 176.000 -0.049 0.000 0.935 238 Q CA -0.444 55.361 55.803 0.002 0.000 0.887 238 Q CB 2.563 31.365 28.738 0.107 0.000 1.223 238 Q HN 0.453 nan 8.270 nan 0.000 0.439 239 V N 4.186 124.107 119.914 0.011 0.000 2.289 239 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 239 V C -2.278 173.846 176.094 0.050 0.000 1.026 239 V CA -1.823 60.481 62.300 0.007 0.000 0.807 239 V CB 0.762 32.570 31.823 -0.024 0.000 1.044 239 V HN 0.654 nan 8.190 nan 0.000 0.443 240 P HA 0.193 nan 4.420 nan 0.000 0.271 240 P C -1.977 175.188 177.300 -0.225 0.000 1.244 240 P CA -1.241 61.445 63.100 -0.690 0.000 0.793 240 P CB 0.140 31.328 31.700 -0.854 0.000 0.984 241 P HA -0.190 nan 4.420 nan 0.000 0.218 241 P C 0.890 177.969 177.300 -0.368 0.000 1.146 241 P CA 1.461 64.311 63.100 -0.417 0.000 0.813 241 P CB -0.508 31.025 31.700 -0.278 0.000 0.778 242 N N -0.684 117.825 118.700 -0.319 0.000 2.512 242 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 242 N C 1.362 176.470 175.510 -0.671 0.000 1.073 242 N CA 1.386 54.169 53.050 -0.445 0.000 0.911 242 N CB -1.375 36.880 38.487 -0.387 0.000 0.964 242 N HN 0.206 nan 8.380 nan 0.000 0.447 243 G N -1.369 107.202 108.800 -0.382 0.000 2.159 243 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 243 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 243 G C -0.611 174.185 174.900 -0.173 0.000 0.977 243 G CA 0.121 45.096 45.100 -0.209 0.000 0.652 243 G HN 0.280 nan 8.290 nan 0.000 0.531 244 F N 1.804 121.739 119.950 -0.025 0.000 2.371 244 F HA 0.493 5.020 4.527 -0.000 0.000 0.363 244 F C -1.661 174.015 175.800 -0.206 0.000 1.122 244 F CA -3.404 54.554 58.000 -0.069 0.000 1.129 244 F CB 1.127 40.117 39.000 -0.017 0.000 1.173 244 F HN -0.151 nan 8.300 nan 0.000 0.489 245 P HA 0.162 nan 4.420 nan 0.000 0.269 245 P C -0.767 176.394 177.300 -0.230 0.000 1.209 245 P CA -0.118 62.775 63.100 -0.344 0.000 0.776 245 P CB 0.931 32.219 31.700 -0.686 0.000 0.876 246 V N 4.261 124.076 119.914 -0.166 0.000 2.444 246 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 246 V C 0.239 176.267 176.094 -0.109 0.000 1.022 246 V CA -0.496 61.744 62.300 -0.100 0.000 0.850 246 V CB 1.441 33.248 31.823 -0.027 0.000 0.992 246 V HN 0.372 nan 8.190 nan 0.000 0.426 247 I N 5.559 126.064 120.570 -0.108 0.000 2.297 247 I HA 0.314 4.483 4.170 -0.000 0.000 0.291 247 I C 0.054 176.132 176.117 -0.064 0.000 1.033 247 I CA -0.385 60.855 61.300 -0.101 0.000 1.253 247 I CB 0.988 38.921 38.000 -0.113 0.000 1.396 247 I HN 0.396 nan 8.210 nan 0.000 0.476 248 L N 5.923 127.105 121.223 -0.068 0.000 2.525 248 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 248 L C 1.142 177.997 176.870 -0.027 0.000 1.218 248 L CA 0.096 54.908 54.840 -0.046 0.000 0.878 248 L CB 0.119 42.099 42.059 -0.132 0.000 1.127 248 L HN 0.703 nan 8.230 nan 0.000 0.492 249 G N 2.688 111.512 108.800 0.040 0.000 2.583 249 G HA2 0.387 4.347 3.960 -0.000 0.000 0.280 249 G HA3 0.387 4.347 3.960 -0.000 0.000 0.280 249 G C -1.827 173.150 174.900 0.128 0.000 1.376 249 G CA -0.683 44.448 45.100 0.052 0.000 1.043 249 G HN 0.488 nan 8.290 nan 0.000 0.538 250 P HA -0.001 nan 4.420 nan 0.000 0.223 250 P C 0.225 177.532 177.300 0.012 0.000 1.151 250 P CA 0.995 64.139 63.100 0.073 0.000 0.787 250 P CB 0.375 32.082 31.700 0.012 0.000 0.788 251 D N -1.242 119.152 120.400 -0.010 0.000 2.342 251 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 251 D C 0.672 176.903 176.300 -0.114 0.000 1.101 251 D CA -0.069 53.872 54.000 -0.099 0.000 0.837 251 D CB -0.942 39.806 40.800 -0.088 0.000 0.938 251 D HN 0.460 nan 8.370 nan 0.000 0.508 252 H N -0.084 118.961 119.070 -0.041 0.000 3.016 252 H HA 0.161 4.717 4.556 -0.000 0.000 0.345 252 H C -2.283 173.019 175.328 -0.044 0.000 1.066 252 H CA -1.136 54.891 56.048 -0.034 0.000 1.390 252 H CB -0.293 29.451 29.762 -0.029 0.000 1.344 252 H HN -0.111 nan 8.280 nan 0.000 0.605 253 P HA -0.078 nan 4.420 nan 0.000 0.272 253 P C 1.317 178.593 177.300 -0.040 0.000 1.230 253 P CA -0.079 62.969 63.100 -0.087 0.000 0.788 253 P CB 1.184 32.863 31.700 -0.035 0.000 0.949 254 V N -0.566 119.294 119.914 -0.090 0.000 2.392 254 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 254 V C 1.039 177.160 176.094 0.046 0.000 1.059 254 V CA 2.170 64.456 62.300 -0.023 0.000 1.051 254 V CB -2.142 29.649 31.823 -0.054 0.000 0.658 254 V HN 0.778 nan 8.190 nan 0.000 0.455 255 T N -2.362 112.198 114.554 0.012 0.000 2.907 255 T HA 0.807 5.157 4.350 -0.000 0.000 0.292 255 T C -0.231 174.452 174.700 -0.027 0.000 1.043 255 T CA 0.025 62.122 62.100 -0.004 0.000 1.003 255 T CB 1.826 70.680 68.868 -0.024 0.000 1.084 255 T HN 0.885 nan 8.240 nan 0.000 0.483 256 G N -1.047 107.719 108.800 -0.056 0.000 2.642 256 G HA2 0.606 4.565 3.960 -0.000 0.000 0.293 256 G HA3 0.606 4.565 3.960 -0.000 0.000 0.293 256 G C 0.221 175.017 174.900 -0.174 0.000 1.341 256 G CA -0.600 44.428 45.100 -0.120 0.000 0.916 256 G HN 1.123 nan 8.290 nan 0.000 0.474 257 G N -1.118 107.489 108.800 -0.322 0.000 3.324 257 G HA2 0.363 4.323 3.960 -0.000 0.000 0.251 257 G HA3 0.363 4.323 3.960 -0.000 0.000 0.251 257 G C -0.447 174.297 174.900 -0.260 0.000 1.072 257 G CA -0.009 44.916 45.100 -0.292 0.000 0.787 257 G HN 0.332 nan 8.290 nan 0.000 0.537 258 Y N 1.362 121.631 120.300 -0.052 0.000 2.361 258 Y HA 0.417 4.967 4.550 0.000 0.000 0.332 258 Y C -1.930 173.849 175.900 -0.202 0.000 1.101 258 Y CA -3.916 54.147 58.100 -0.062 0.000 1.137 258 Y CB 1.404 39.870 38.460 0.011 0.000 1.207 258 Y HN -0.080 nan 8.280 nan 0.000 0.463 259 P HA 0.022 nan 4.420 nan 0.000 0.267 259 P C -0.588 176.633 177.300 -0.132 0.000 1.205 259 P CA 0.096 62.897 63.100 -0.498 0.000 0.765 259 P CB 1.016 32.092 31.700 -1.039 0.000 0.828 260 V N 6.119 125.949 119.914 -0.141 0.000 2.385 260 V HA 0.097 4.217 4.120 -0.000 0.000 0.269 260 V C 1.947 178.051 176.094 0.018 0.000 1.043 260 V CA -0.006 62.263 62.300 -0.050 0.000 0.906 260 V CB 0.718 32.500 31.823 -0.069 0.000 0.995 260 V HN 0.592 nan 8.190 nan 0.000 0.467 261 I N 3.599 124.200 120.570 0.051 0.000 2.500 261 I HA 0.257 4.427 4.170 -0.000 0.000 0.252 261 I C 0.976 177.169 176.117 0.126 0.000 1.142 261 I CA 1.290 62.655 61.300 0.108 0.000 1.451 261 I CB 0.355 38.274 38.000 -0.136 0.000 1.093 261 I HN 0.735 nan 8.210 nan 0.000 0.430 262 G N -0.683 108.163 108.800 0.078 0.000 2.576 262 G HA2 0.507 4.467 3.960 -0.000 0.000 0.290 262 G HA3 0.507 4.467 3.960 -0.000 0.000 0.290 262 G C -1.942 172.971 174.900 0.022 0.000 1.442 262 G CA -0.386 44.779 45.100 0.109 0.000 0.792 262 G HN -0.154 nan 8.290 nan 0.000 0.491 263 V N 0.424 120.347 119.914 0.015 0.000 2.531 263 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 263 V C 0.397 176.484 176.094 -0.012 0.000 1.034 263 V CA -0.824 61.464 62.300 -0.020 0.000 0.865 263 V CB 1.567 33.373 31.823 -0.028 0.000 0.995 263 V HN 0.720 nan 8.190 nan 0.000 0.424 264 V N 4.084 123.980 119.914 -0.030 0.000 2.673 264 V HA 0.110 4.230 4.120 -0.000 0.000 0.303 264 V C 1.232 177.322 176.094 -0.007 0.000 1.046 264 V CA 0.340 62.627 62.300 -0.023 0.000 1.126 264 V CB 1.122 32.921 31.823 -0.039 0.000 0.934 264 V HN 1.123 nan 8.190 nan 0.000 0.487 265 T N 1.556 116.116 114.554 0.009 0.000 2.855 265 T HA 0.042 4.392 4.350 -0.000 0.000 0.314 265 T C 1.098 175.805 174.700 0.011 0.000 1.077 265 T CA -0.152 61.961 62.100 0.021 0.000 1.095 265 T CB 0.798 69.689 68.868 0.038 0.000 0.987 265 T HN 0.722 nan 8.240 nan 0.000 0.546 266 E N 0.542 120.750 120.200 0.014 0.000 2.058 266 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 266 E C 1.938 178.541 176.600 0.006 0.000 0.997 266 E CA 1.724 58.128 56.400 0.007 0.000 0.801 266 E CB -0.321 29.385 29.700 0.010 0.000 0.746 266 E HN 0.950 nan 8.360 nan 0.000 0.450 267 E N -0.033 120.174 120.200 0.012 0.000 2.130 267 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 267 E C 0.867 177.471 176.600 0.007 0.000 0.998 267 E CA 1.484 57.890 56.400 0.011 0.000 0.806 267 E CB 0.100 29.811 29.700 0.018 0.000 0.738 267 E HN 0.148 nan 8.360 nan 0.000 0.459 268 D N -0.363 120.041 120.400 0.008 0.000 2.339 268 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 268 D C 1.665 177.961 176.300 -0.006 0.000 1.050 268 D CA 0.013 54.015 54.000 0.003 0.000 0.856 268 D CB 0.145 40.950 40.800 0.009 0.000 0.922 268 D HN 0.282 nan 8.370 nan 0.000 0.518 269 I N 0.951 121.516 120.570 -0.009 0.000 2.286 269 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 269 I C 1.516 177.624 176.117 -0.014 0.000 1.115 269 I CA 1.119 62.410 61.300 -0.015 0.000 1.392 269 I CB 0.084 38.074 38.000 -0.016 0.000 1.065 269 I HN -0.126 nan 8.210 nan 0.000 0.418 270 D N 0.845 121.237 120.400 -0.013 0.000 2.219 270 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 270 D C 2.077 178.373 176.300 -0.007 0.000 0.970 270 D CA 0.852 54.844 54.000 -0.012 0.000 0.851 270 D CB -0.120 40.668 40.800 -0.019 0.000 0.943 270 D HN 0.285 nan 8.370 nan 0.000 0.488 271 K N 0.341 120.736 120.400 -0.008 0.000 2.113 271 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 271 K C 2.181 178.772 176.600 -0.015 0.000 1.047 271 K CA 0.630 56.912 56.287 -0.009 0.000 0.928 271 K CB -0.159 32.337 32.500 -0.007 0.000 0.716 271 K HN 0.186 nan 8.250 nan 0.000 0.446 272 L N -0.187 121.025 121.223 -0.018 0.000 2.127 272 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 272 L C 2.389 179.245 176.870 -0.023 0.000 1.089 272 L CA 1.281 56.106 54.840 -0.024 0.000 0.757 272 L CB -0.663 41.380 42.059 -0.028 0.000 0.899 272 L HN 0.315 nan 8.230 nan 0.000 0.434 273 G N -1.345 107.449 108.800 -0.010 0.000 2.679 273 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 273 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 273 G C 1.367 176.255 174.900 -0.021 0.000 1.137 273 G CA 0.180 45.281 45.100 0.001 0.000 0.787 273 G HN 0.282 nan 8.290 nan 0.000 0.534 274 Q N -0.161 119.620 119.800 -0.032 0.000 2.171 274 Q HA 0.216 4.556 4.340 -0.000 0.000 0.218 274 Q C 0.079 176.037 176.000 -0.071 0.000 0.822 274 Q CA -0.035 55.735 55.803 -0.055 0.000 0.987 274 Q CB 1.402 30.121 28.738 -0.032 0.000 1.144 274 Q HN 0.274 nan 8.270 nan 0.000 0.494 275 V N 2.296 122.172 119.914 -0.062 0.000 2.432 275 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 275 V C 0.547 176.598 176.094 -0.072 0.000 1.046 275 V CA -0.241 62.029 62.300 -0.051 0.000 0.945 275 V CB 0.865 32.669 31.823 -0.032 0.000 0.992 275 V HN 0.081 nan 8.190 nan 0.000 0.471 276 R N 5.023 125.489 120.500 -0.058 0.000 2.459 276 R HA 0.389 4.729 4.340 -0.000 0.000 0.281 276 R C -2.535 173.780 176.300 0.024 0.000 1.050 276 R CA -1.757 54.316 56.100 -0.046 0.000 1.055 276 R CB 0.626 30.924 30.300 -0.002 0.000 1.045 276 R HN 0.434 nan 8.270 nan 0.000 0.495 277 P HA -0.041 nan 4.420 nan 0.000 0.264 277 P C 0.547 177.891 177.300 0.072 0.000 1.183 277 P CA 0.922 64.074 63.100 0.086 0.000 0.763 277 P CB 0.638 32.422 31.700 0.140 0.000 0.807 278 G N 1.139 109.965 108.800 0.042 0.000 2.234 278 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 278 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 278 G C 0.247 175.162 174.900 0.026 0.000 0.997 278 G CA -0.334 44.785 45.100 0.032 0.000 0.623 278 G HN 0.565 nan 8.290 nan 0.000 0.514 279 Q N 0.675 120.491 119.800 0.027 0.000 2.368 279 Q HA 0.525 4.865 4.340 -0.000 0.000 0.237 279 Q C -0.174 175.839 176.000 0.022 0.000 0.987 279 Q CA 0.469 56.285 55.803 0.021 0.000 0.896 279 Q CB 0.667 29.415 28.738 0.016 0.000 1.241 279 Q HN 0.237 nan 8.270 nan 0.000 0.485 280 T N 1.083 115.649 114.554 0.020 0.000 2.795 280 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 280 T C -0.731 173.989 174.700 0.033 0.000 0.980 280 T CA -0.526 61.589 62.100 0.024 0.000 1.012 280 T CB 0.992 69.861 68.868 0.002 0.000 0.936 280 T HN 0.215 nan 8.240 nan 0.000 0.457 281 V N 4.586 124.541 119.914 0.068 0.000 2.417 281 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 281 V C 0.083 176.227 176.094 0.084 0.000 1.024 281 V CA -0.825 61.513 62.300 0.064 0.000 0.861 281 V CB 1.659 33.514 31.823 0.053 0.000 0.985 281 V HN 0.706 nan 8.190 nan 0.000 0.436 282 R N 4.565 125.061 120.500 -0.007 0.000 2.437 282 R HA 0.699 5.039 4.340 -0.000 0.000 0.310 282 R C -1.296 174.809 176.300 -0.326 0.000 0.955 282 R CA -0.623 55.403 56.100 -0.124 0.000 0.851 282 R CB 1.787 32.023 30.300 -0.107 0.000 1.161 282 R HN 0.575 nan 8.270 nan 0.000 0.446 283 L N 3.506 124.483 121.223 -0.409 0.000 2.331 283 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 283 L C -0.178 176.186 176.870 -0.842 0.000 1.022 283 L CA -0.860 53.680 54.840 -0.500 0.000 0.812 283 L CB 1.382 43.246 42.059 -0.325 0.000 1.257 283 L HN 0.459 nan 8.230 nan 0.000 0.435 284 H N 0.512 119.453 119.070 -0.215 0.000 2.771 284 H HA 0.178 4.734 4.556 -0.000 0.000 0.361 284 H C -1.371 173.871 175.328 -0.143 0.000 1.108 284 H CA -0.887 55.033 56.048 -0.214 0.000 1.201 284 H CB 1.166 30.881 29.762 -0.078 0.000 1.681 284 H HN 0.572 nan 8.280 nan 0.000 0.534 285 W N 1.425 122.765 121.300 0.067 0.000 2.264 285 W HA 0.208 4.868 4.660 -0.000 0.000 0.331 285 W C 1.292 177.791 176.519 -0.034 0.000 1.364 285 W CA -0.346 56.979 57.345 -0.033 0.000 1.253 285 W CB 0.634 30.070 29.460 -0.041 0.000 1.215 285 W HN 0.769 nan 8.180 nan 0.000 0.561 286 A N 4.095 127.002 122.820 0.146 0.000 1.930 286 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 286 A C -0.026 177.654 177.584 0.160 0.000 1.175 286 A CA 1.433 53.523 52.037 0.088 0.000 0.627 286 A CB -0.563 18.452 19.000 0.025 0.000 0.815 286 A HN 0.712 nan 8.150 nan 0.000 0.443 287 Y N -4.658 115.728 120.300 0.143 0.000 2.609 287 Y HA 0.692 5.242 4.550 -0.000 0.000 0.336 287 Y C -3.405 172.525 175.900 0.051 0.000 1.129 287 Y CA -3.938 54.211 58.100 0.082 0.000 1.040 287 Y CB -0.164 38.316 38.460 0.034 0.000 1.310 287 Y HN -0.187 nan 8.280 nan 0.000 0.460 288 P HA 0.198 nan 4.420 nan 0.000 0.267 288 P C -0.965 176.316 177.300 -0.032 0.000 1.200 288 P CA -0.173 62.971 63.100 0.072 0.000 0.772 288 P CB 0.497 32.252 31.700 0.092 0.000 0.855 289 R N 1.906 122.241 120.500 -0.275 0.000 2.486 289 R HA 0.786 5.126 4.340 -0.000 0.000 0.286 289 R C -0.027 176.198 176.300 -0.125 0.000 0.999 289 R CA -0.885 55.041 56.100 -0.292 0.000 0.993 289 R CB 1.634 31.583 30.300 -0.586 0.000 1.084 289 R HN 0.393 nan 8.270 nan 0.000 0.487 290 R N 0.740 121.198 120.500 -0.071 0.000 2.739 290 R HA 0.404 4.744 4.340 -0.000 0.000 0.271 290 R C -2.240 174.046 176.300 -0.023 0.000 1.010 290 R CA -1.638 54.443 56.100 -0.032 0.000 0.897 290 R CB 1.660 31.954 30.300 -0.009 0.000 1.236 290 R HN 0.741 nan 8.270 nan 0.000 0.466 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 291 P CB 0.000 31.699 31.700 -0.002 0.000 0.726