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 2px7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVSVLIPAA GXXXXXXXGP KAFLQVGGRT LLEWTLAAFR DAAEVLVALP DATA SEQUENCE PGAEPPKGLG AVFLEGGATR QASVARLLEA ASLPLVLVHD VARPFVSRGL DATA SEQUENCE VARVLEAAQR SGAAVPVLPV PDTLMAPEGE AYGRVVPREA FRLVQTPQGF DATA SEQUENCE FTALLREAHA YARRKGLEAS DDAQLVQALG YPVALVEGEA TAFKITHPQD DATA SEQUENCE LVLAEALARV 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N -0.325 119.895 120.200 0.033 0.000 3.868 2 E HA 0.458 4.809 4.350 0.002 0.000 0.331 2 E C 0.233 176.855 176.600 0.035 0.000 0.699 2 E CA 0.366 56.791 56.400 0.041 0.000 1.672 2 E CB 1.229 30.966 29.700 0.061 0.000 2.271 2 E HN 0.248 nan 8.360 nan 0.000 0.482 3 V N -2.177 117.759 119.914 0.037 0.000 5.814 3 V HA 0.298 4.419 4.120 0.002 0.000 0.316 3 V C -0.658 175.440 176.094 0.008 0.000 1.698 3 V CA -0.921 61.393 62.300 0.025 0.000 0.748 3 V CB 0.990 32.832 31.823 0.032 0.000 1.374 3 V HN 0.237 nan 8.190 nan 0.000 0.419 4 S N 0.465 116.165 115.700 0.001 0.000 2.461 4 S HA 0.723 5.194 4.470 0.002 0.000 0.322 4 S C -0.745 173.812 174.600 -0.071 0.000 1.063 4 S CA -0.290 57.893 58.200 -0.028 0.000 1.120 4 S CB 0.554 63.744 63.200 -0.016 0.000 0.968 4 S HN 0.645 nan 8.310 nan 0.000 0.467 5 V N 7.271 127.108 119.914 -0.128 0.000 2.370 5 V HA 0.462 4.583 4.120 0.002 0.000 0.283 5 V C -0.295 175.667 176.094 -0.219 0.000 1.023 5 V CA -0.635 61.515 62.300 -0.250 0.000 0.857 5 V CB 1.267 32.827 31.823 -0.438 0.000 0.985 5 V HN 0.724 nan 8.190 nan 0.000 0.443 6 L N 5.944 127.053 121.223 -0.190 0.000 2.287 6 L HA 0.590 4.931 4.340 0.002 0.000 0.287 6 L C -0.727 176.064 176.870 -0.130 0.000 1.022 6 L CA -0.563 54.194 54.840 -0.138 0.000 0.814 6 L CB 1.610 43.616 42.059 -0.088 0.000 1.217 6 L HN 0.401 nan 8.230 nan 0.000 0.420 7 I N 5.341 125.839 120.570 -0.119 0.000 2.503 7 I HA 0.240 4.411 4.170 0.002 0.000 0.277 7 I C -2.066 174.016 176.117 -0.059 0.000 1.078 7 I CA -2.166 59.088 61.300 -0.077 0.000 1.184 7 I CB 0.964 38.929 38.000 -0.059 0.000 1.353 7 I HN 0.335 nan 8.210 nan 0.000 0.490 8 P HA 0.152 nan 4.420 nan 0.000 0.237 8 P C 0.326 177.597 177.300 -0.048 0.000 1.788 8 P CA -0.097 62.975 63.100 -0.046 0.000 1.061 8 P CB 0.186 31.863 31.700 -0.037 0.000 1.967 9 A N 1.933 124.726 122.820 -0.045 0.000 3.260 9 A HA 0.493 4.814 4.320 0.002 0.000 0.268 9 A C 1.409 178.945 177.584 -0.080 0.000 1.491 9 A CA -0.265 51.735 52.037 -0.062 0.000 1.181 9 A CB -0.398 18.570 19.000 -0.053 0.000 1.137 9 A HN 0.368 nan 8.150 nan 0.000 0.642 10 A N -0.083 122.698 122.820 -0.065 0.000 2.387 10 A HA 0.530 4.851 4.320 0.002 0.000 0.234 10 A C 1.269 178.812 177.584 -0.069 0.000 1.253 10 A CA 0.458 52.456 52.037 -0.066 0.000 0.894 10 A CB -0.303 18.673 19.000 -0.040 0.000 0.963 10 A HN 0.803 nan 8.150 nan 0.000 0.508 20 P HA 0.390 nan 4.420 nan 0.000 0.271 20 P C 0.393 177.608 177.300 -0.142 0.000 1.216 20 P CA -0.285 62.722 63.100 -0.155 0.000 0.771 20 P CB 1.557 33.009 31.700 -0.413 0.000 0.864 21 K N 3.163 123.489 120.400 -0.123 0.000 2.160 21 K HA -0.187 4.134 4.320 0.002 0.000 0.206 21 K C 1.750 178.299 176.600 -0.084 0.000 1.047 21 K CA 1.891 58.130 56.287 -0.080 0.000 0.930 21 K CB -0.910 31.544 32.500 -0.076 0.000 0.720 21 K HN 0.514 nan 8.250 nan 0.000 0.450 22 A N -0.520 122.175 122.820 -0.208 0.000 2.019 22 A HA -0.077 4.244 4.320 0.002 0.000 0.219 22 A C 1.195 178.801 177.584 0.037 0.000 1.164 22 A CA 1.222 53.157 52.037 -0.171 0.000 0.644 22 A CB -0.541 18.254 19.000 -0.342 0.000 0.805 22 A HN 0.311 nan 8.150 nan 0.000 0.449 23 F N -1.118 118.857 119.950 0.042 0.000 2.660 23 F HA 0.349 4.877 4.527 0.003 0.000 0.302 23 F C 0.353 176.178 175.800 0.043 0.000 1.103 23 F CA -1.713 56.309 58.000 0.036 0.000 1.340 23 F CB -0.849 38.161 39.000 0.018 0.000 1.048 23 F HN 0.076 nan 8.300 nan 0.000 0.551 24 L N 1.793 123.126 121.223 0.184 0.000 2.418 24 L HA 0.165 4.506 4.340 0.002 0.000 0.274 24 L C 0.441 177.408 176.870 0.161 0.000 1.135 24 L CA 0.199 55.121 54.840 0.137 0.000 0.870 24 L CB 0.294 42.404 42.059 0.084 0.000 1.154 24 L HN 0.032 nan 8.230 nan 0.000 0.462 25 Q N 4.003 123.892 119.800 0.148 0.000 2.304 25 Q HA 0.311 4.652 4.340 0.002 0.000 0.260 25 Q C -1.142 174.976 176.000 0.197 0.000 0.965 25 Q CA -0.074 55.828 55.803 0.166 0.000 0.898 25 Q CB 1.681 30.493 28.738 0.124 0.000 1.196 25 Q HN 0.537 nan 8.270 nan 0.000 0.402 26 V N 1.249 121.346 119.914 0.304 0.000 2.439 26 V HA 0.297 4.418 4.120 0.002 0.000 0.277 26 V C 0.545 176.945 176.094 0.510 0.000 1.008 26 V CA -0.280 62.223 62.300 0.339 0.000 0.846 26 V CB 1.242 33.201 31.823 0.227 0.000 1.031 26 V HN 0.989 nan 8.190 nan 0.000 0.441 27 G N 3.250 112.253 108.800 0.338 0.000 2.338 27 G HA2 0.114 4.075 3.960 0.002 0.000 0.296 27 G HA3 0.114 4.075 3.960 0.002 0.000 0.296 27 G C 1.079 176.158 174.900 0.298 0.000 1.040 27 G CA 0.653 45.947 45.100 0.324 0.000 1.004 27 G HN 2.383 nan 8.290 nan 0.000 0.509 28 G N -1.737 107.175 108.800 0.186 0.000 2.137 28 G HA2 -0.136 3.825 3.960 0.002 0.000 0.237 28 G HA3 -0.136 3.825 3.960 0.002 0.000 0.237 28 G C 0.139 175.013 174.900 -0.043 0.000 1.002 28 G CA 0.883 46.027 45.100 0.072 0.000 0.702 28 G HN 1.297 nan 8.290 nan 0.000 0.515 29 R N -0.349 120.133 120.500 -0.029 0.000 2.594 29 R HA 0.516 4.857 4.340 0.002 0.000 0.265 29 R C 0.463 176.760 176.300 -0.005 0.000 1.070 29 R CA -0.177 55.756 56.100 -0.277 0.000 0.909 29 R CB 1.212 30.843 30.300 -1.116 0.000 1.243 29 R HN 0.376 nan 8.270 nan 0.000 0.455 30 T N -0.595 113.971 114.554 0.019 0.000 2.813 30 T HA 0.186 4.537 4.350 0.002 0.000 0.297 30 T C 1.674 176.540 174.700 0.278 0.000 1.036 30 T CA -0.637 61.565 62.100 0.171 0.000 1.044 30 T CB 0.597 69.579 68.868 0.189 0.000 0.993 30 T HN 0.467 nan 8.240 nan 0.000 0.535 31 L N 0.684 122.083 121.223 0.293 0.000 2.013 31 L HA -0.096 4.245 4.340 0.002 0.000 0.212 31 L C 2.646 179.661 176.870 0.243 0.000 1.073 31 L CA 1.286 56.284 54.840 0.263 0.000 0.753 31 L CB -0.801 41.323 42.059 0.109 0.000 0.890 31 L HN 0.641 nan 8.230 nan 0.000 0.432 32 L N 0.051 121.402 121.223 0.214 0.000 2.012 32 L HA -0.249 4.092 4.340 0.002 0.000 0.210 32 L C 2.386 179.369 176.870 0.188 0.000 1.073 32 L CA 1.856 56.825 54.840 0.215 0.000 0.748 32 L CB -0.481 41.752 42.059 0.290 0.000 0.891 32 L HN 0.219 nan 8.230 nan 0.000 0.431 33 E N -1.406 118.870 120.200 0.125 0.000 2.077 33 E HA -0.256 4.095 4.350 0.002 0.000 0.193 33 E C 1.955 178.544 176.600 -0.019 0.000 0.989 33 E CA 1.778 58.180 56.400 0.004 0.000 0.800 33 E CB -0.384 29.242 29.700 -0.123 0.000 0.746 33 E HN 0.618 nan 8.360 nan 0.000 0.452 34 W N 0.754 122.082 121.300 0.047 0.000 2.333 34 W HA -0.230 4.430 4.660 0.001 0.000 0.316 34 W C 2.998 179.532 176.519 0.025 0.000 1.215 34 W CA 1.737 59.089 57.345 0.012 0.000 1.278 34 W CB -0.762 28.649 29.460 -0.082 0.000 1.154 34 W HN 0.162 nan 8.180 nan 0.000 0.486 35 T N -0.892 113.846 114.554 0.306 0.000 2.821 35 T HA -0.170 4.181 4.350 0.002 0.000 0.267 35 T C 1.764 176.645 174.700 0.301 0.000 1.046 35 T CA 1.408 63.694 62.100 0.310 0.000 1.139 35 T CB -0.631 68.491 68.868 0.422 0.000 0.871 35 T HN 0.140 nan 8.240 nan 0.000 0.454 36 L N 0.861 122.213 121.223 0.216 0.000 2.131 36 L HA 0.013 4.354 4.340 0.002 0.000 0.210 36 L C 3.361 180.304 176.870 0.122 0.000 1.092 36 L CA 1.267 56.207 54.840 0.166 0.000 0.759 36 L CB -0.845 41.284 42.059 0.117 0.000 0.903 36 L HN 0.437 nan 8.230 nan 0.000 0.435 37 A N 0.135 123.006 122.820 0.085 0.000 1.898 37 A HA -0.124 4.197 4.320 0.002 0.000 0.216 37 A C 2.540 180.131 177.584 0.012 0.000 1.181 37 A CA 1.551 53.615 52.037 0.044 0.000 0.620 37 A CB -0.613 18.404 19.000 0.028 0.000 0.819 37 A HN 0.383 nan 8.150 nan 0.000 0.442 38 A N -1.539 121.263 122.820 -0.030 0.000 2.019 38 A HA 0.067 4.388 4.320 0.002 0.000 0.219 38 A C 1.217 178.499 177.584 -0.504 0.000 1.164 38 A CA 1.154 53.015 52.037 -0.294 0.000 0.644 38 A CB -0.536 18.182 19.000 -0.469 0.000 0.805 38 A HN 0.477 nan 8.150 nan 0.000 0.449 39 F N -0.533 119.404 119.950 -0.022 0.000 2.850 39 F HA 0.227 4.755 4.527 0.002 0.000 0.306 39 F C 1.731 177.522 175.800 -0.015 0.000 1.162 39 F CA -0.188 57.794 58.000 -0.030 0.000 1.327 39 F CB 0.185 39.160 39.000 -0.043 0.000 0.953 39 F HN 0.305 nan 8.300 nan 0.000 0.507 40 R N -0.591 119.962 120.500 0.088 0.000 2.235 40 R HA -0.046 4.295 4.340 0.002 0.000 0.213 40 R C 0.457 176.788 176.300 0.053 0.000 1.059 40 R CA 1.453 57.593 56.100 0.065 0.000 0.997 40 R CB -0.288 30.034 30.300 0.035 0.000 0.884 40 R HN 0.075 nan 8.270 nan 0.000 0.462 41 D N 1.272 121.702 120.400 0.051 0.000 2.349 41 D HA 0.117 4.758 4.640 0.002 0.000 0.224 41 D C 0.182 176.515 176.300 0.056 0.000 1.029 41 D CA 0.530 54.556 54.000 0.042 0.000 0.879 41 D CB 0.484 41.300 40.800 0.028 0.000 0.906 41 D HN 0.399 nan 8.370 nan 0.000 0.528 42 A N 0.522 123.393 122.820 0.085 0.000 2.425 42 A HA 0.460 4.781 4.320 0.002 0.000 0.249 42 A C 1.502 179.108 177.584 0.037 0.000 1.084 42 A CA 0.247 52.328 52.037 0.073 0.000 0.781 42 A CB 0.803 19.861 19.000 0.095 0.000 1.019 42 A HN 0.122 nan 8.150 nan 0.000 0.490 43 A N 1.230 124.064 122.820 0.023 0.000 1.969 43 A HA 0.088 4.409 4.320 0.002 0.000 0.218 43 A C 0.890 178.473 177.584 -0.002 0.000 1.169 43 A CA 1.765 53.809 52.037 0.011 0.000 0.635 43 A CB -0.134 18.872 19.000 0.009 0.000 0.810 43 A HN 0.883 nan 8.150 nan 0.000 0.445 44 E N -0.672 119.520 120.200 -0.013 0.000 2.291 44 E HA 0.493 4.844 4.350 0.002 0.000 0.276 44 E C -2.029 174.533 176.600 -0.064 0.000 0.896 44 E CA -0.507 55.871 56.400 -0.036 0.000 0.774 44 E CB 2.036 31.714 29.700 -0.036 0.000 1.227 44 E HN -0.023 nan 8.360 nan 0.000 0.413 45 V N 5.630 125.493 119.914 -0.085 0.000 2.448 45 V HA 0.466 4.587 4.120 0.002 0.000 0.295 45 V C -0.327 175.654 176.094 -0.188 0.000 1.025 45 V CA -0.645 61.574 62.300 -0.134 0.000 0.859 45 V CB 1.301 33.058 31.823 -0.109 0.000 0.988 45 V HN 0.614 nan 8.190 nan 0.000 0.431 46 L N 5.432 126.538 121.223 -0.195 0.000 2.333 46 L HA 0.733 5.074 4.340 0.002 0.000 0.280 46 L C -0.772 175.961 176.870 -0.230 0.000 1.004 46 L CA -0.686 54.027 54.840 -0.212 0.000 0.820 46 L CB 2.121 44.096 42.059 -0.140 0.000 1.247 46 L HN 0.366 nan 8.230 nan 0.000 0.416 47 V N 2.045 121.771 119.914 -0.312 0.000 2.540 47 V HA 0.714 4.835 4.120 0.002 0.000 0.302 47 V C 0.020 176.075 176.094 -0.064 0.000 1.035 47 V CA -0.636 61.526 62.300 -0.229 0.000 0.873 47 V CB 1.837 33.426 31.823 -0.390 0.000 0.992 47 V HN 0.821 nan 8.190 nan 0.000 0.428 48 A N 5.848 128.660 122.820 -0.013 0.000 2.292 48 A HA 0.897 5.218 4.320 0.002 0.000 0.319 48 A C -0.812 176.799 177.584 0.045 0.000 1.206 48 A CA -0.391 51.659 52.037 0.022 0.000 0.835 48 A CB 0.550 19.541 19.000 -0.015 0.000 1.164 48 A HN 0.793 nan 8.150 nan 0.000 0.505 49 L N 2.733 123.998 121.223 0.069 0.000 2.323 49 L HA 0.491 4.832 4.340 0.002 0.000 0.265 49 L C -2.420 174.443 176.870 -0.012 0.000 1.012 49 L CA -2.495 52.353 54.840 0.014 0.000 0.820 49 L CB 2.610 44.704 42.059 0.058 0.000 1.334 49 L HN 0.414 nan 8.230 nan 0.000 0.427 50 P HA 0.127 nan 4.420 nan 0.000 0.268 50 P C -2.526 174.770 177.300 -0.007 0.000 1.205 50 P CA -1.018 62.061 63.100 -0.034 0.000 0.771 50 P CB -0.222 31.447 31.700 -0.052 0.000 0.858 51 P HA 0.035 nan 4.420 nan 0.000 0.264 51 P C 1.114 178.422 177.300 0.012 0.000 1.183 51 P CA 1.347 64.452 63.100 0.009 0.000 0.763 51 P CB 0.043 31.746 31.700 0.005 0.000 0.807 52 G N 1.783 110.594 108.800 0.018 0.000 2.299 52 G HA2 -0.223 3.738 3.960 0.002 0.000 0.237 52 G HA3 -0.223 3.738 3.960 0.002 0.000 0.237 52 G C 0.420 175.343 174.900 0.038 0.000 1.027 52 G CA 0.010 45.123 45.100 0.022 0.000 0.619 52 G HN 0.862 nan 8.290 nan 0.000 0.513 53 A N 0.856 123.708 122.820 0.053 0.000 2.409 53 A HA 0.562 4.883 4.320 0.002 0.000 0.267 53 A C 0.407 178.059 177.584 0.112 0.000 1.127 53 A CA 0.095 52.204 52.037 0.119 0.000 0.795 53 A CB 0.317 19.384 19.000 0.111 0.000 1.061 53 A HN 0.292 nan 8.150 nan 0.000 0.502 54 E N 2.836 123.098 120.200 0.103 0.000 2.223 54 E HA 0.247 4.598 4.350 0.002 0.000 0.282 54 E C -2.271 174.293 176.600 -0.060 0.000 1.046 54 E CA -1.471 54.925 56.400 -0.006 0.000 0.857 54 E CB 0.639 30.306 29.700 -0.055 0.000 1.055 54 E HN 0.398 nan 8.360 nan 0.000 0.409 55 P HA 0.083 nan 4.420 nan 0.000 0.265 55 P C -2.439 174.580 177.300 -0.468 0.000 1.193 55 P CA -0.821 61.927 63.100 -0.586 0.000 0.765 55 P CB -0.142 31.028 31.700 -0.883 0.000 0.823 56 P HA 0.186 nan 4.420 nan 0.000 0.274 56 P C -0.474 176.714 177.300 -0.187 0.000 1.231 56 P CA -0.257 62.675 63.100 -0.279 0.000 0.790 56 P CB 0.517 32.100 31.700 -0.196 0.000 0.951 57 K N 1.208 121.537 120.400 -0.118 0.000 2.218 57 K HA 0.388 4.709 4.320 0.002 0.000 0.276 57 K C 1.328 177.922 176.600 -0.010 0.000 1.022 57 K CA 0.380 56.632 56.287 -0.058 0.000 0.946 57 K CB 0.151 32.618 32.500 -0.056 0.000 1.000 57 K HN 0.833 nan 8.250 nan 0.000 0.468 58 G N 1.607 110.422 108.800 0.026 0.000 2.148 58 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 58 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 58 G C 0.073 175.007 174.900 0.058 0.000 0.981 58 G CA 0.104 45.225 45.100 0.035 0.000 0.670 58 G HN 0.428 nan 8.290 nan 0.000 0.528 59 L N 0.123 121.411 121.223 0.108 0.000 2.421 59 L HA 0.622 4.963 4.340 0.002 0.000 0.263 59 L C 1.386 178.329 176.870 0.123 0.000 1.122 59 L CA -0.261 54.657 54.840 0.130 0.000 0.804 59 L CB 1.046 43.234 42.059 0.215 0.000 1.150 59 L HN 0.122 nan 8.230 nan 0.000 0.457 60 G N 1.079 109.926 108.800 0.078 0.000 2.915 60 G HA2 0.557 4.518 3.960 0.002 0.000 0.298 60 G HA3 0.557 4.518 3.960 0.002 0.000 0.298 60 G C -0.301 174.602 174.900 0.004 0.000 0.837 60 G CA 0.169 45.295 45.100 0.044 0.000 1.752 60 G HN 0.753 nan 8.290 nan 0.000 0.526 61 A N 1.137 123.945 122.820 -0.021 0.000 2.599 61 A HA 0.665 4.986 4.320 0.002 0.000 0.294 61 A C -1.239 176.195 177.584 -0.250 0.000 1.055 61 A CA -0.475 51.434 52.037 -0.214 0.000 0.683 61 A CB 1.387 20.125 19.000 -0.438 0.000 1.278 61 A HN 0.646 nan 8.150 nan 0.000 0.412 62 V N 1.451 121.179 119.914 -0.310 0.000 2.427 62 V HA 0.597 4.718 4.120 0.002 0.000 0.286 62 V C -0.896 174.994 176.094 -0.340 0.000 1.034 62 V CA -0.115 62.078 62.300 -0.178 0.000 0.893 62 V CB 0.940 32.718 31.823 -0.075 0.000 0.982 62 V HN 0.654 nan 8.190 nan 0.000 0.452 63 F N 5.202 125.159 119.950 0.011 0.000 2.480 63 F HA 0.784 5.312 4.527 0.002 0.000 0.329 63 F C 0.127 175.930 175.800 0.005 0.000 1.091 63 F CA -0.604 57.404 58.000 0.013 0.000 0.972 63 F CB 1.535 40.554 39.000 0.031 0.000 1.150 63 F HN 0.218 nan 8.300 nan 0.000 0.467 64 L N 0.031 121.352 121.223 0.165 0.000 2.341 64 L HA 0.586 4.927 4.340 0.002 0.000 0.254 64 L C -0.982 175.939 176.870 0.084 0.000 1.040 64 L CA -1.332 53.564 54.840 0.093 0.000 0.837 64 L CB 1.750 43.828 42.059 0.033 0.000 1.425 64 L HN 0.433 nan 8.230 nan 0.000 0.414 65 E N 0.730 120.960 120.200 0.050 0.000 2.259 65 E HA 0.372 4.723 4.350 0.002 0.000 0.281 65 E C -0.044 176.565 176.600 0.014 0.000 1.037 65 E CA -0.365 56.055 56.400 0.033 0.000 0.854 65 E CB 1.531 31.244 29.700 0.022 0.000 1.051 65 E HN 0.753 nan 8.360 nan 0.000 0.409 66 G N 1.997 110.801 108.800 0.007 0.000 2.562 66 G HA2 0.408 4.369 3.960 0.002 0.000 0.275 66 G HA3 0.408 4.369 3.960 0.002 0.000 0.275 66 G C 0.246 175.140 174.900 -0.010 0.000 1.196 66 G CA -0.233 44.862 45.100 -0.008 0.000 0.908 66 G HN 0.496 nan 8.290 nan 0.000 0.524 67 G N -1.372 107.420 108.800 -0.013 0.000 2.510 67 G HA2 0.495 4.456 3.960 0.002 0.000 0.280 67 G HA3 0.495 4.456 3.960 0.002 0.000 0.280 67 G C 1.230 176.122 174.900 -0.012 0.000 1.386 67 G CA 0.454 45.548 45.100 -0.011 0.000 1.047 67 G HN 1.003 nan 8.290 nan 0.000 0.527 68 A N -1.268 121.546 122.820 -0.010 0.000 2.014 68 A HA 0.280 4.601 4.320 0.002 0.000 0.218 68 A C 1.533 179.109 177.584 -0.013 0.000 1.163 68 A CA 1.887 53.917 52.037 -0.012 0.000 0.652 68 A CB -0.688 18.306 19.000 -0.010 0.000 0.808 68 A HN 1.097 nan 8.150 nan 0.000 0.449 69 T N -4.929 109.618 114.554 -0.010 0.000 2.908 69 T HA 0.486 4.837 4.350 0.002 0.000 0.290 69 T C 0.669 175.364 174.700 -0.008 0.000 1.034 69 T CA -0.461 61.633 62.100 -0.010 0.000 1.010 69 T CB 1.855 70.720 68.868 -0.005 0.000 1.068 69 T HN 0.238 nan 8.240 nan 0.000 0.481 70 R N 0.543 121.036 120.500 -0.011 0.000 2.096 70 R HA -0.223 4.118 4.340 0.002 0.000 0.240 70 R C 2.239 178.547 176.300 0.012 0.000 1.139 70 R CA 2.234 58.328 56.100 -0.009 0.000 0.952 70 R CB -0.419 29.872 30.300 -0.014 0.000 0.854 70 R HN 0.900 nan 8.270 nan 0.000 0.436 71 Q N -0.365 119.453 119.800 0.030 0.000 2.096 71 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 71 Q C 1.936 177.993 176.000 0.094 0.000 0.982 71 Q CA 1.948 57.801 55.803 0.084 0.000 0.850 71 Q CB -0.163 28.607 28.738 0.053 0.000 0.901 71 Q HN 0.501 nan 8.270 nan 0.000 0.422 72 A N -0.128 122.716 122.820 0.040 0.000 1.933 72 A HA -0.162 4.159 4.320 0.002 0.000 0.218 72 A C 2.231 179.808 177.584 -0.013 0.000 1.175 72 A CA 1.742 53.790 52.037 0.017 0.000 0.628 72 A CB -0.585 18.418 19.000 0.005 0.000 0.814 72 A HN 0.429 nan 8.150 nan 0.000 0.444 73 S N -0.368 115.323 115.700 -0.016 0.000 2.368 73 S HA -0.129 4.342 4.470 0.002 0.000 0.225 73 S C 1.898 176.463 174.600 -0.059 0.000 1.030 73 S CA 1.376 59.556 58.200 -0.033 0.000 0.999 73 S CB -0.511 62.672 63.200 -0.029 0.000 0.844 73 S HN 0.346 nan 8.310 nan 0.000 0.459 74 V N 2.229 122.109 119.914 -0.057 0.000 2.287 74 V HA -0.258 3.863 4.120 0.002 0.000 0.248 74 V C 2.687 178.619 176.094 -0.270 0.000 1.053 74 V CA 1.806 64.036 62.300 -0.117 0.000 1.027 74 V CB -1.280 30.515 31.823 -0.046 0.000 0.646 74 V HN 0.554 nan 8.190 nan 0.000 0.447 75 A N -0.200 122.428 122.820 -0.320 0.000 1.908 75 A HA -0.253 4.068 4.320 0.002 0.000 0.218 75 A C 2.371 179.840 177.584 -0.192 0.000 1.181 75 A CA 2.012 53.827 52.037 -0.371 0.000 0.627 75 A CB -0.497 18.407 19.000 -0.159 0.000 0.818 75 A HN 0.541 nan 8.150 nan 0.000 0.445 76 R N -0.620 119.808 120.500 -0.119 0.000 2.070 76 R HA -0.037 4.304 4.340 0.002 0.000 0.233 76 R C 2.116 178.366 176.300 -0.083 0.000 1.137 76 R CA 1.512 57.565 56.100 -0.078 0.000 0.945 76 R CB -0.590 29.681 30.300 -0.049 0.000 0.845 76 R HN 0.509 nan 8.270 nan 0.000 0.430 77 L N 0.531 121.697 121.223 -0.094 0.000 2.042 77 L HA -0.213 4.128 4.340 0.002 0.000 0.210 77 L C 2.428 179.238 176.870 -0.101 0.000 1.076 77 L CA 0.732 55.516 54.840 -0.092 0.000 0.749 77 L CB -0.461 41.541 42.059 -0.096 0.000 0.893 77 L HN 0.181 nan 8.230 nan 0.000 0.432 78 L N 0.142 121.282 121.223 -0.138 0.000 2.083 78 L HA -0.218 4.123 4.340 0.002 0.000 0.209 78 L C 2.436 179.250 176.870 -0.094 0.000 1.083 78 L CA 1.714 56.474 54.840 -0.135 0.000 0.752 78 L CB -0.599 41.324 42.059 -0.228 0.000 0.899 78 L HN 0.254 nan 8.230 nan 0.000 0.433 79 E N -1.052 119.094 120.200 -0.090 0.000 2.153 79 E HA -0.195 4.156 4.350 0.002 0.000 0.194 79 E C 1.896 178.468 176.600 -0.046 0.000 0.988 79 E CA 0.969 57.333 56.400 -0.060 0.000 0.811 79 E CB -0.028 29.640 29.700 -0.052 0.000 0.746 79 E HN 0.599 nan 8.360 nan 0.000 0.466 80 A N 0.494 123.284 122.820 -0.050 0.000 2.178 80 A HA 0.364 4.685 4.320 0.002 0.000 0.211 80 A C 1.064 178.623 177.584 -0.041 0.000 1.157 80 A CA 0.463 52.475 52.037 -0.041 0.000 0.780 80 A CB 0.027 19.002 19.000 -0.042 0.000 0.828 80 A HN 0.258 nan 8.150 nan 0.000 0.476 81 A N 0.757 123.550 122.820 -0.046 0.000 2.520 81 A HA 0.388 4.709 4.320 0.002 0.000 0.245 81 A C 1.345 178.913 177.584 -0.026 0.000 1.072 81 A CA 0.533 52.547 52.037 -0.039 0.000 0.761 81 A CB 0.091 19.069 19.000 -0.037 0.000 1.004 81 A HN 0.963 nan 8.150 nan 0.000 0.499 82 S N 1.975 117.662 115.700 -0.022 0.000 2.512 82 S HA 0.308 4.779 4.470 0.002 0.000 0.216 82 S C 0.265 174.859 174.600 -0.010 0.000 1.006 82 S CA -0.152 58.039 58.200 -0.016 0.000 0.915 82 S CB -0.348 62.842 63.200 -0.016 0.000 0.824 82 S HN 0.518 nan 8.310 nan 0.000 0.497 83 L N 2.070 123.289 121.223 -0.006 0.000 2.334 83 L HA 0.494 4.835 4.340 0.002 0.000 0.272 83 L C -1.791 175.087 176.870 0.014 0.000 1.020 83 L CA -2.468 52.373 54.840 0.003 0.000 0.812 83 L CB 1.520 43.583 42.059 0.006 0.000 1.264 83 L HN -0.121 nan 8.230 nan 0.000 0.439 84 P HA 0.017 nan 4.420 nan 0.000 0.242 84 P C -0.297 177.056 177.300 0.088 0.000 1.197 84 P CA 0.515 63.627 63.100 0.021 0.000 0.765 84 P CB 0.451 32.136 31.700 -0.026 0.000 0.936 85 L N 0.668 121.949 121.223 0.097 0.000 2.386 85 L HA 0.424 4.765 4.340 0.002 0.000 0.271 85 L C -0.639 176.287 176.870 0.094 0.000 0.993 85 L CA -1.031 53.896 54.840 0.145 0.000 0.819 85 L CB 2.474 44.619 42.059 0.142 0.000 1.294 85 L HN -0.258 nan 8.230 nan 0.000 0.414 86 V N 2.299 122.279 119.914 0.110 0.000 2.823 86 V HA 0.672 4.793 4.120 0.002 0.000 0.312 86 V C -0.773 175.357 176.094 0.059 0.000 1.072 86 V CA -0.842 61.502 62.300 0.075 0.000 0.937 86 V CB 1.833 33.712 31.823 0.094 0.000 1.013 86 V HN 0.601 nan 8.190 nan 0.000 0.430 87 L N 3.674 124.893 121.223 -0.006 0.000 2.341 87 L HA 0.742 5.083 4.340 0.002 0.000 0.278 87 L C -0.775 176.063 176.870 -0.054 0.000 1.005 87 L CA -0.812 54.008 54.840 -0.033 0.000 0.818 87 L CB 2.129 44.144 42.059 -0.073 0.000 1.259 87 L HN 0.563 nan 8.230 nan 0.000 0.418 88 V N 1.566 121.509 119.914 0.047 0.000 2.417 88 V HA 0.418 4.539 4.120 0.002 0.000 0.291 88 V C -0.937 175.218 176.094 0.101 0.000 1.024 88 V CA -0.651 61.683 62.300 0.057 0.000 0.861 88 V CB 1.412 33.321 31.823 0.144 0.000 0.985 88 V HN 0.660 nan 8.190 nan 0.000 0.436 89 H N 2.065 121.093 119.070 -0.071 0.000 2.679 89 H HA 0.510 5.067 4.556 0.001 0.000 0.360 89 H C -1.003 174.325 175.328 0.001 0.000 1.105 89 H CA -0.657 55.386 56.048 -0.009 0.000 1.196 89 H CB 1.656 31.426 29.762 0.015 0.000 1.636 89 H HN 0.631 nan 8.280 nan 0.000 0.531 90 D N 3.838 123.882 120.400 -0.593 0.000 2.371 90 D HA -0.010 4.631 4.640 0.002 0.000 0.256 90 D C 1.182 177.175 176.300 -0.511 0.000 1.193 90 D CA 0.049 53.785 54.000 -0.441 0.000 0.881 90 D CB 1.874 42.470 40.800 -0.341 0.000 1.143 90 D HN 0.379 nan 8.370 nan 0.000 0.473 91 V N 3.024 122.817 119.914 -0.201 0.000 2.913 91 V HA -0.182 3.939 4.120 0.002 0.000 0.260 91 V C 1.863 177.898 176.094 -0.098 0.000 1.098 91 V CA 1.999 64.258 62.300 -0.068 0.000 1.121 91 V CB -0.222 31.593 31.823 -0.014 0.000 0.714 91 V HN 0.674 nan 8.190 nan 0.000 0.487 92 A N -0.016 122.713 122.820 -0.151 0.000 2.235 92 A HA 0.085 4.406 4.320 0.002 0.000 0.208 92 A C 1.357 178.811 177.584 -0.217 0.000 1.172 92 A CA 0.207 52.152 52.037 -0.153 0.000 0.786 92 A CB -0.331 18.597 19.000 -0.120 0.000 0.804 92 A HN 0.593 nan 8.150 nan 0.000 0.479 93 R N 0.370 120.728 120.500 -0.236 0.000 2.790 93 R HA 0.198 4.539 4.340 0.002 0.000 0.274 93 R C -2.029 174.175 176.300 -0.160 0.000 1.334 93 R CA -1.595 54.368 56.100 -0.227 0.000 1.543 93 R CB 0.786 31.018 30.300 -0.113 0.000 1.154 93 R HN 0.257 nan 8.270 nan 0.000 0.601 94 P HA -0.098 nan 4.420 nan 0.000 0.222 94 P C -0.063 176.883 177.300 -0.590 0.000 1.153 94 P CA 0.909 63.651 63.100 -0.597 0.000 0.798 94 P CB 0.244 31.233 31.700 -1.185 0.000 0.796 95 F N 1.738 121.494 119.950 -0.324 0.000 2.611 95 F HA 0.195 4.723 4.527 0.001 0.000 0.321 95 F C 0.792 176.487 175.800 -0.175 0.000 1.208 95 F CA -1.541 56.287 58.000 -0.286 0.000 1.249 95 F CB -0.519 38.263 39.000 -0.364 0.000 1.514 95 F HN -0.268 nan 8.300 nan 0.000 0.561 96 V N -0.508 119.386 119.914 -0.034 0.000 2.394 96 V HA 0.736 4.857 4.120 0.002 0.000 0.282 96 V C 0.282 176.305 176.094 -0.119 0.000 1.031 96 V CA -0.918 61.328 62.300 -0.091 0.000 0.881 96 V CB 0.937 32.642 31.823 -0.197 0.000 0.982 96 V HN 0.421 nan 8.190 nan 0.000 0.451 97 S N 4.583 120.235 115.700 -0.080 0.000 2.652 97 S HA 0.420 4.891 4.470 0.002 0.000 0.270 97 S C 0.945 175.475 174.600 -0.117 0.000 1.243 97 S CA -0.540 57.618 58.200 -0.070 0.000 0.999 97 S CB 1.448 64.629 63.200 -0.031 0.000 0.973 97 S HN 0.852 nan 8.310 nan 0.000 0.544 98 R N 0.772 121.216 120.500 -0.094 0.000 2.096 98 R HA -0.084 4.257 4.340 0.002 0.000 0.235 98 R C 2.302 178.562 176.300 -0.067 0.000 1.127 98 R CA 1.528 57.571 56.100 -0.095 0.000 0.968 98 R CB -1.281 28.982 30.300 -0.061 0.000 0.861 98 R HN 0.924 nan 8.270 nan 0.000 0.440 99 G N 1.342 110.115 108.800 -0.046 0.000 2.446 99 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 99 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 99 G C 1.302 176.183 174.900 -0.031 0.000 1.168 99 G CA 0.579 45.661 45.100 -0.030 0.000 0.771 99 G HN 0.271 nan 8.290 nan 0.000 0.551 100 L N 0.872 122.071 121.223 -0.040 0.000 1.994 100 L HA -0.025 4.316 4.340 0.002 0.000 0.208 100 L C 3.052 179.901 176.870 -0.035 0.000 1.071 100 L CA 1.459 56.280 54.840 -0.032 0.000 0.745 100 L CB -0.759 41.282 42.059 -0.031 0.000 0.892 100 L HN 0.111 nan 8.230 nan 0.000 0.431 101 V N 0.293 120.162 119.914 -0.074 0.000 2.252 101 V HA -0.362 3.759 4.120 0.002 0.000 0.249 101 V C 2.810 178.902 176.094 -0.003 0.000 1.056 101 V CA 1.962 64.236 62.300 -0.043 0.000 1.022 101 V CB -1.686 30.054 31.823 -0.139 0.000 0.641 101 V HN 0.613 nan 8.190 nan 0.000 0.445 102 A N -0.203 122.607 122.820 -0.017 0.000 1.902 102 A HA -0.266 4.055 4.320 0.002 0.000 0.217 102 A C 2.438 180.021 177.584 -0.003 0.000 1.181 102 A CA 2.127 54.162 52.037 -0.003 0.000 0.623 102 A CB -0.611 18.385 19.000 -0.008 0.000 0.818 102 A HN 0.505 nan 8.150 nan 0.000 0.443 103 R N -0.387 120.108 120.500 -0.009 0.000 2.081 103 R HA -0.091 4.250 4.340 0.002 0.000 0.235 103 R C 1.932 178.222 176.300 -0.016 0.000 1.131 103 R CA 1.794 57.888 56.100 -0.010 0.000 0.960 103 R CB -0.379 29.916 30.300 -0.010 0.000 0.856 103 R HN 0.318 nan 8.270 nan 0.000 0.436 104 V N 1.395 121.299 119.914 -0.016 0.000 2.270 104 V HA -0.242 3.879 4.120 0.002 0.000 0.245 104 V C 2.332 178.399 176.094 -0.044 0.000 1.043 104 V CA 1.623 63.902 62.300 -0.035 0.000 1.014 104 V CB -0.552 31.259 31.823 -0.019 0.000 0.645 104 V HN 0.329 nan 8.190 nan 0.000 0.447 105 L N 0.173 121.390 121.223 -0.011 0.000 1.989 105 L HA -0.191 4.150 4.340 0.002 0.000 0.211 105 L C 2.574 179.444 176.870 0.000 0.000 1.071 105 L CA 2.195 57.035 54.840 0.001 0.000 0.749 105 L CB -0.763 41.315 42.059 0.031 0.000 0.890 105 L HN 0.345 nan 8.230 nan 0.000 0.431 106 E N -0.108 120.094 120.200 0.003 0.000 2.070 106 E HA -0.293 4.058 4.350 0.002 0.000 0.197 106 E C 2.014 178.614 176.600 -0.000 0.000 1.004 106 E CA 1.751 58.156 56.400 0.008 0.000 0.805 106 E CB -0.224 29.479 29.700 0.005 0.000 0.744 106 E HN 0.621 nan 8.360 nan 0.000 0.451 107 A N 0.850 123.656 122.820 -0.023 0.000 1.969 107 A HA 0.013 4.334 4.320 0.002 0.000 0.218 107 A C 2.381 179.919 177.584 -0.075 0.000 1.169 107 A CA 1.850 53.863 52.037 -0.040 0.000 0.635 107 A CB -0.516 18.453 19.000 -0.051 0.000 0.810 107 A HN 0.356 nan 8.150 nan 0.000 0.445 108 A N -0.549 122.207 122.820 -0.105 0.000 1.930 108 A HA -0.187 4.134 4.320 0.002 0.000 0.217 108 A C 2.070 179.585 177.584 -0.115 0.000 1.175 108 A CA 1.564 53.489 52.037 -0.186 0.000 0.627 108 A CB -0.538 18.347 19.000 -0.192 0.000 0.815 108 A HN 0.630 nan 8.150 nan 0.000 0.443 109 Q N -0.781 119.045 119.800 0.044 0.000 2.181 109 Q HA -0.176 4.165 4.340 0.002 0.000 0.205 109 Q C 2.286 178.441 176.000 0.258 0.000 0.980 109 Q CA 1.739 57.662 55.803 0.200 0.000 0.862 109 Q CB -0.115 28.698 28.738 0.124 0.000 0.905 109 Q HN 0.640 nan 8.270 nan 0.000 0.429 110 R N -0.609 119.964 120.500 0.122 0.000 2.105 110 R HA 0.016 4.357 4.340 0.002 0.000 0.214 110 R C 2.424 178.799 176.300 0.125 0.000 1.091 110 R CA 1.373 57.551 56.100 0.130 0.000 1.007 110 R CB 0.132 30.469 30.300 0.062 0.000 0.912 110 R HN 0.190 nan 8.270 nan 0.000 0.450 111 S N -1.410 114.278 115.700 -0.019 0.000 2.502 111 S HA 0.172 4.643 4.470 0.002 0.000 0.215 111 S C 1.522 176.004 174.600 -0.197 0.000 1.009 111 S CA 0.469 58.642 58.200 -0.044 0.000 0.908 111 S CB 1.062 64.234 63.200 -0.046 0.000 0.801 111 S HN 0.462 nan 8.310 nan 0.000 0.505 112 G N 0.889 109.193 108.800 -0.827 0.000 2.234 112 G HA2 -0.001 3.960 3.960 0.002 0.000 0.260 112 G HA3 -0.001 3.960 3.960 0.002 0.000 0.260 112 G C 0.193 174.695 174.900 -0.663 0.000 0.987 112 G CA -0.159 43.913 45.100 -1.713 0.000 0.625 112 G HN 1.755 nan 8.290 nan 0.000 0.532 113 A N -0.972 121.680 122.820 -0.279 0.000 2.485 113 A HA 0.982 5.303 4.320 0.002 0.000 0.285 113 A C -0.346 177.105 177.584 -0.220 0.000 1.045 113 A CA 0.570 52.508 52.037 -0.165 0.000 0.792 113 A CB 0.960 20.098 19.000 0.231 0.000 1.307 113 A HN 2.212 nan 8.150 nan 0.000 0.406 114 A N 1.590 124.155 122.820 -0.425 0.000 2.488 114 A HA 0.777 5.098 4.320 0.002 0.000 0.298 114 A C -1.328 176.093 177.584 -0.272 0.000 1.044 114 A CA -0.488 51.395 52.037 -0.257 0.000 0.693 114 A CB 1.567 20.450 19.000 -0.194 0.000 1.272 114 A HN 1.536 nan 8.150 nan 0.000 0.402 115 V N 3.883 123.718 119.914 -0.130 0.000 2.588 115 V HA 0.593 4.714 4.120 0.002 0.000 0.304 115 V C -2.444 173.635 176.094 -0.024 0.000 1.042 115 V CA -1.695 60.564 62.300 -0.069 0.000 0.877 115 V CB 2.374 34.192 31.823 -0.008 0.000 0.996 115 V HN 0.821 nan 8.190 nan 0.000 0.425 116 P HA 0.359 nan 4.420 nan 0.000 0.280 116 P C -0.873 176.447 177.300 0.032 0.000 1.244 116 P CA -0.045 63.065 63.100 0.017 0.000 0.784 116 P CB 1.624 33.342 31.700 0.031 0.000 0.913 117 V N 1.846 121.779 119.914 0.031 0.000 2.962 117 V HA 0.673 4.794 4.120 0.002 0.000 0.313 117 V C -0.941 175.179 176.094 0.043 0.000 1.099 117 V CA -1.080 61.244 62.300 0.041 0.000 0.971 117 V CB 2.127 33.972 31.823 0.037 0.000 1.028 117 V HN 0.309 nan 8.190 nan 0.000 0.430 118 L N 2.537 123.791 121.223 0.052 0.000 2.341 118 L HA 0.680 5.021 4.340 0.002 0.000 0.267 118 L C -2.509 174.394 176.870 0.054 0.000 1.009 118 L CA -2.070 52.800 54.840 0.051 0.000 0.819 118 L CB 3.003 45.096 42.059 0.057 0.000 1.323 118 L HN 0.486 nan 8.230 nan 0.000 0.425 119 P HA 0.057 nan 4.420 nan 0.000 0.272 119 P C -0.641 176.694 177.300 0.058 0.000 1.223 119 P CA -0.324 62.808 63.100 0.054 0.000 0.784 119 P CB 0.563 32.288 31.700 0.042 0.000 0.923 120 V N 5.097 125.054 119.914 0.073 0.000 2.446 120 V HA 0.052 4.173 4.120 0.002 0.000 0.276 120 V C -0.899 175.220 176.094 0.041 0.000 1.030 120 V CA -0.402 61.933 62.300 0.058 0.000 1.033 120 V CB 0.389 32.254 31.823 0.070 0.000 0.993 120 V HN 0.660 nan 8.190 nan 0.000 0.477 121 P HA 0.117 nan 4.420 nan 0.000 0.240 121 P C -0.013 177.296 177.300 0.014 0.000 1.190 121 P CA 0.513 63.624 63.100 0.020 0.000 0.781 121 P CB 0.658 32.366 31.700 0.013 0.000 0.931 122 D N -0.894 119.512 120.400 0.010 0.000 2.477 122 D HA 0.174 4.815 4.640 0.002 0.000 0.234 122 D C -0.167 176.136 176.300 0.006 0.000 1.048 122 D CA -0.335 53.668 54.000 0.006 0.000 0.959 122 D CB 1.113 41.910 40.800 -0.005 0.000 1.408 122 D HN -0.267 nan 8.370 nan 0.000 0.496 123 T N 1.026 115.588 114.554 0.013 0.000 2.905 123 T HA 0.066 4.417 4.350 0.002 0.000 0.299 123 T C 0.120 174.803 174.700 -0.029 0.000 1.024 123 T CA 0.139 62.247 62.100 0.013 0.000 1.151 123 T CB -0.003 68.894 68.868 0.049 0.000 0.987 123 T HN 0.089 nan 8.240 nan 0.000 0.535 124 L N 5.528 126.722 121.223 -0.050 0.000 2.280 124 L HA 0.654 4.995 4.340 0.002 0.000 0.287 124 L C -0.502 176.279 176.870 -0.149 0.000 1.023 124 L CA -0.249 54.522 54.840 -0.114 0.000 0.819 124 L CB 1.125 43.095 42.059 -0.148 0.000 1.212 124 L HN 0.611 nan 8.230 nan 0.000 0.420 125 M N 4.951 124.434 119.600 -0.194 0.000 2.386 125 M HA 0.645 5.126 4.480 0.002 0.000 0.293 125 M C -1.550 174.609 176.300 -0.236 0.000 1.120 125 M CA -0.515 54.631 55.300 -0.256 0.000 0.909 125 M CB 2.126 34.458 32.600 -0.447 0.000 1.661 125 M HN 0.687 nan 8.290 nan 0.000 0.452 126 A N 6.758 129.457 122.820 -0.201 0.000 2.253 126 A HA 0.732 5.053 4.320 0.002 0.000 0.316 126 A C -2.642 174.852 177.584 -0.149 0.000 1.327 126 A CA -1.376 50.569 52.037 -0.153 0.000 0.917 126 A CB -0.205 18.729 19.000 -0.110 0.000 1.162 126 A HN 0.516 nan 8.150 nan 0.000 0.535 127 P HA 0.122 nan 4.420 nan 0.000 0.266 127 P C -0.240 177.023 177.300 -0.061 0.000 1.195 127 P CA 0.199 63.234 63.100 -0.109 0.000 0.768 127 P CB 0.598 32.246 31.700 -0.086 0.000 0.838 128 E N 2.635 122.814 120.200 -0.035 0.000 1.932 128 E HA 0.301 4.652 4.350 0.002 0.000 0.259 128 E C 1.511 178.105 176.600 -0.009 0.000 1.099 128 E CA 0.282 56.673 56.400 -0.014 0.000 0.970 128 E CB -1.156 28.546 29.700 0.004 0.000 1.143 128 E HN 0.608 nan 8.360 nan 0.000 0.441 129 G N 4.720 113.510 108.800 -0.015 0.000 3.505 129 G HA2 -0.543 3.418 3.960 0.002 0.000 0.335 129 G HA3 -0.543 3.418 3.960 0.002 0.000 0.335 129 G C 1.212 176.107 174.900 -0.009 0.000 2.094 129 G CA 1.193 46.285 45.100 -0.012 0.000 2.354 129 G HN 0.613 nan 8.290 nan 0.000 0.904 130 E N 0.925 121.126 120.200 0.001 0.000 2.144 130 E HA -0.234 4.117 4.350 0.002 0.000 0.243 130 E C 2.359 178.965 176.600 0.010 0.000 1.043 130 E CA 2.041 58.448 56.400 0.011 0.000 0.952 130 E CB -0.999 28.716 29.700 0.025 0.000 0.849 130 E HN 1.046 nan 8.360 nan 0.000 0.522 131 A N -0.017 122.813 122.820 0.017 0.000 3.711 131 A HA 0.299 4.620 4.320 0.002 0.000 0.185 131 A C 1.288 178.930 177.584 0.097 0.000 1.697 131 A CA 0.184 52.241 52.037 0.033 0.000 1.787 131 A CB -1.207 17.784 19.000 -0.015 0.000 1.545 131 A HN 0.281 nan 8.150 nan 0.000 0.553 132 Y N -0.334 119.958 120.300 -0.014 0.000 2.500 132 Y HA 0.212 4.763 4.550 0.002 0.000 0.382 132 Y C 1.425 177.315 175.900 -0.016 0.000 0.680 132 Y CA 1.862 59.953 58.100 -0.016 0.000 1.604 132 Y CB -0.539 37.912 38.460 -0.014 0.000 1.307 132 Y HN 1.017 nan 8.280 nan 0.000 0.743 133 G N -0.684 108.187 108.800 0.119 0.000 2.491 133 G HA2 0.069 4.030 3.960 0.002 0.000 0.183 133 G HA3 0.069 4.030 3.960 0.002 0.000 0.183 133 G C -1.505 173.389 174.900 -0.011 0.000 1.221 133 G CA -0.497 44.598 45.100 -0.009 0.000 0.996 133 G HN 0.626 nan 8.290 nan 0.000 0.474 134 R N 0.216 120.674 120.500 -0.069 0.000 2.229 134 R HA 0.625 4.966 4.340 0.002 0.000 0.328 134 R C -0.773 175.483 176.300 -0.074 0.000 1.009 134 R CA -0.377 55.703 56.100 -0.034 0.000 0.864 134 R CB 1.243 31.527 30.300 -0.025 0.000 1.085 134 R HN 0.352 nan 8.270 nan 0.000 0.453 135 V N 5.814 125.717 119.914 -0.019 0.000 2.481 135 V HA 0.318 4.439 4.120 0.002 0.000 0.286 135 V C 0.142 176.236 176.094 -0.001 0.000 1.042 135 V CA -0.546 61.740 62.300 -0.023 0.000 0.928 135 V CB 1.457 33.308 31.823 0.047 0.000 0.986 135 V HN 0.648 nan 8.190 nan 0.000 0.462 136 V N 2.837 122.741 119.914 -0.016 0.000 2.864 136 V HA 0.696 4.817 4.120 0.002 0.000 0.314 136 V C -2.746 173.404 176.094 0.093 0.000 1.073 136 V CA -2.913 59.413 62.300 0.044 0.000 0.956 136 V CB 1.660 33.497 31.823 0.022 0.000 1.023 136 V HN 0.704 nan 8.190 nan 0.000 0.435 137 P HA 0.227 nan 4.420 nan 0.000 0.263 137 P C 0.719 178.163 177.300 0.240 0.000 1.247 137 P CA -0.144 63.049 63.100 0.156 0.000 0.876 137 P CB 0.261 32.034 31.700 0.122 0.000 0.928 138 R N 4.087 124.683 120.500 0.159 0.000 2.200 138 R HA -0.178 4.163 4.340 0.002 0.000 0.234 138 R C 1.249 177.660 176.300 0.185 0.000 1.127 138 R CA 1.244 57.447 56.100 0.171 0.000 0.989 138 R CB -0.675 29.672 30.300 0.078 0.000 0.869 138 R HN 0.357 nan 8.270 nan 0.000 0.459 139 E N 1.399 121.674 120.200 0.125 0.000 2.268 139 E HA -0.118 4.233 4.350 0.002 0.000 0.195 139 E C 1.559 178.185 176.600 0.043 0.000 0.995 139 E CA 1.244 57.689 56.400 0.074 0.000 0.836 139 E CB -0.095 29.633 29.700 0.045 0.000 0.763 139 E HN 0.528 nan 8.360 nan 0.000 0.491 140 A N 0.146 122.991 122.820 0.041 0.000 2.251 140 A HA 0.270 4.591 4.320 0.002 0.000 0.209 140 A C 0.229 177.577 177.584 -0.392 0.000 1.187 140 A CA -0.041 51.893 52.037 -0.172 0.000 0.823 140 A CB -0.137 18.712 19.000 -0.251 0.000 0.846 140 A HN 0.114 nan 8.150 nan 0.000 0.486 141 F N -0.860 119.094 119.950 0.007 0.000 2.593 141 F HA 0.705 5.233 4.527 0.002 0.000 0.320 141 F C 0.325 176.131 175.800 0.011 0.000 1.060 141 F CA -0.889 57.115 58.000 0.008 0.000 0.940 141 F CB 1.515 40.518 39.000 0.006 0.000 1.268 141 F HN -0.151 nan 8.300 nan 0.000 0.475 142 R N 1.429 122.064 120.500 0.224 0.000 2.795 142 R HA 0.578 4.919 4.340 0.002 0.000 0.275 142 R C -1.524 174.852 176.300 0.127 0.000 0.981 142 R CA -0.998 55.181 56.100 0.132 0.000 0.917 142 R CB 1.946 32.293 30.300 0.079 0.000 1.202 142 R HN 0.607 nan 8.270 nan 0.000 0.469 143 L N 1.744 123.021 121.223 0.091 0.000 2.276 143 L HA 0.418 4.759 4.340 0.002 0.000 0.286 143 L C -0.005 176.907 176.870 0.071 0.000 1.061 143 L CA -0.979 53.907 54.840 0.077 0.000 0.807 143 L CB 1.450 43.549 42.059 0.067 0.000 1.177 143 L HN 0.116 nan 8.230 nan 0.000 0.429 144 V N 4.080 124.035 119.914 0.068 0.000 2.465 144 V HA 0.271 4.392 4.120 0.002 0.000 0.279 144 V C 0.222 176.353 176.094 0.061 0.000 1.045 144 V CA -0.438 61.900 62.300 0.063 0.000 0.938 144 V CB 1.265 33.127 31.823 0.065 0.000 0.986 144 V HN 0.810 nan 8.190 nan 0.000 0.467 145 Q N 2.149 121.986 119.800 0.062 0.000 2.990 145 Q HA 0.753 5.094 4.340 0.002 0.000 0.255 145 Q C -0.213 175.834 176.000 0.078 0.000 1.040 145 Q CA -0.803 55.041 55.803 0.068 0.000 0.897 145 Q CB 2.062 30.847 28.738 0.078 0.000 1.429 145 Q HN 0.857 nan 8.270 nan 0.000 0.497 146 T N -2.274 112.346 114.554 0.111 0.000 2.865 146 T HA 0.580 4.931 4.350 0.002 0.000 0.294 146 T C -2.792 172.099 174.700 0.318 0.000 1.119 146 T CA -2.130 60.081 62.100 0.185 0.000 1.007 146 T CB 1.628 70.583 68.868 0.144 0.000 1.225 146 T HN 0.277 nan 8.240 nan 0.000 0.515 147 P HA 0.230 nan 4.420 nan 0.000 0.271 147 P C -0.998 176.367 177.300 0.108 0.000 1.218 147 P CA -0.305 62.972 63.100 0.296 0.000 0.780 147 P CB 0.503 32.375 31.700 0.286 0.000 0.901 148 Q N 0.724 120.564 119.800 0.066 0.000 2.271 148 Q HA 0.606 4.947 4.340 0.002 0.000 0.258 148 Q C 0.319 176.127 176.000 -0.320 0.000 0.936 148 Q CA -0.714 55.022 55.803 -0.112 0.000 0.909 148 Q CB 1.931 30.708 28.738 0.064 0.000 1.253 148 Q HN 0.528 nan 8.270 nan 0.000 0.440 149 G N 1.910 110.312 108.800 -0.664 0.000 2.415 149 G HA2 0.724 4.685 3.960 0.002 0.000 0.327 149 G HA3 0.724 4.685 3.960 0.002 0.000 0.327 149 G C -1.230 173.106 174.900 -0.941 0.000 1.182 149 G CA -0.236 44.545 45.100 -0.532 0.000 0.924 149 G HN 0.412 nan 8.290 nan 0.000 0.470 150 F N -0.008 119.902 119.950 -0.065 0.000 2.631 150 F HA 0.465 4.993 4.527 0.002 0.000 0.308 150 F C -0.556 175.225 175.800 -0.033 0.000 1.097 150 F CA -1.129 56.793 58.000 -0.129 0.000 0.952 150 F CB 1.628 40.578 39.000 -0.084 0.000 1.307 150 F HN 0.301 nan 8.300 nan 0.000 0.450 151 F N 1.337 121.359 119.950 0.121 0.000 2.602 151 F HA 0.101 4.629 4.527 0.002 0.000 0.385 151 F C 1.754 177.585 175.800 0.052 0.000 1.063 151 F CA -0.100 57.930 58.000 0.051 0.000 1.233 151 F CB -0.329 38.671 39.000 -0.001 0.000 1.067 151 F HN 0.523 nan 8.300 nan 0.000 0.564 152 T N 2.355 117.043 114.554 0.224 0.000 2.699 152 T HA -0.241 4.110 4.350 0.002 0.000 0.268 152 T C 2.169 176.910 174.700 0.068 0.000 1.036 152 T CA 1.711 63.877 62.100 0.110 0.000 1.147 152 T CB -0.239 68.667 68.868 0.063 0.000 0.862 152 T HN 0.672 nan 8.240 nan 0.000 0.446 153 A N 1.056 123.917 122.820 0.069 0.000 1.933 153 A HA -0.011 4.310 4.320 0.002 0.000 0.218 153 A C 2.250 179.849 177.584 0.025 0.000 1.175 153 A CA 1.322 53.379 52.037 0.034 0.000 0.628 153 A CB -0.703 18.307 19.000 0.016 0.000 0.814 153 A HN 0.421 nan 8.150 nan 0.000 0.444 154 L N -1.068 120.181 121.223 0.044 0.000 2.044 154 L HA -0.017 4.324 4.340 0.002 0.000 0.205 154 L C 2.173 178.984 176.870 -0.099 0.000 1.075 154 L CA 1.779 56.583 54.840 -0.060 0.000 0.747 154 L CB -0.557 41.402 42.059 -0.167 0.000 0.903 154 L HN 0.291 nan 8.230 nan 0.000 0.435 155 L N -0.276 120.894 121.223 -0.089 0.000 2.083 155 L HA -0.150 4.191 4.340 0.002 0.000 0.209 155 L C 2.683 179.555 176.870 0.003 0.000 1.083 155 L CA 1.569 56.325 54.840 -0.140 0.000 0.752 155 L CB -0.645 41.306 42.059 -0.180 0.000 0.899 155 L HN 0.258 nan 8.230 nan 0.000 0.433 156 R N -0.536 119.964 120.500 -0.000 0.000 2.080 156 R HA -0.153 4.188 4.340 0.002 0.000 0.236 156 R C 2.047 178.371 176.300 0.039 0.000 1.137 156 R CA 1.500 57.611 56.100 0.018 0.000 0.943 156 R CB -0.629 29.671 30.300 -0.001 0.000 0.846 156 R HN 0.428 nan 8.270 nan 0.000 0.431 157 E N 0.805 121.013 120.200 0.013 0.000 2.097 157 E HA -0.195 4.156 4.350 0.002 0.000 0.196 157 E C 2.026 178.647 176.600 0.034 0.000 1.000 157 E CA 1.473 57.884 56.400 0.018 0.000 0.804 157 E CB -0.274 29.420 29.700 -0.010 0.000 0.740 157 E HN 0.353 nan 8.360 nan 0.000 0.454 158 A N 1.499 124.313 122.820 -0.010 0.000 1.877 158 A HA -0.206 4.115 4.320 0.002 0.000 0.216 158 A C 2.042 179.607 177.584 -0.031 0.000 1.186 158 A CA 1.501 53.517 52.037 -0.036 0.000 0.620 158 A CB -0.821 18.085 19.000 -0.157 0.000 0.822 158 A HN 0.298 nan 8.150 nan 0.000 0.443 159 H N -0.715 118.329 119.070 -0.043 0.000 2.389 159 H HA -0.025 4.532 4.556 0.002 0.000 0.299 159 H C 2.552 177.877 175.328 -0.005 0.000 1.081 159 H CA 1.305 57.332 56.048 -0.035 0.000 1.345 159 H CB -0.162 29.566 29.762 -0.057 0.000 1.393 159 H HN 0.545 nan 8.280 nan 0.000 0.520 160 A N 0.755 123.647 122.820 0.120 0.000 1.877 160 A HA -0.230 4.091 4.320 0.002 0.000 0.216 160 A C 2.245 179.887 177.584 0.097 0.000 1.186 160 A CA 1.459 53.548 52.037 0.088 0.000 0.620 160 A CB -1.011 18.035 19.000 0.077 0.000 0.822 160 A HN 0.458 nan 8.150 nan 0.000 0.443 161 Y N 0.669 120.958 120.300 -0.017 0.000 2.181 161 Y HA -0.058 4.493 4.550 0.002 0.000 0.288 161 Y C 2.630 178.507 175.900 -0.037 0.000 1.146 161 Y CA 1.035 59.120 58.100 -0.025 0.000 1.164 161 Y CB -0.552 37.891 38.460 -0.028 0.000 0.982 161 Y HN 0.304 nan 8.280 nan 0.000 0.515 162 A N 0.398 123.179 122.820 -0.066 0.000 1.933 162 A HA -0.202 4.119 4.320 0.002 0.000 0.218 162 A C 2.383 179.879 177.584 -0.146 0.000 1.175 162 A CA 1.739 53.678 52.037 -0.163 0.000 0.628 162 A CB -0.783 18.124 19.000 -0.154 0.000 0.814 162 A HN 0.522 nan 8.150 nan 0.000 0.444 163 R N -0.370 120.085 120.500 -0.076 0.000 2.083 163 R HA -0.138 4.203 4.340 0.002 0.000 0.237 163 R C 2.430 178.679 176.300 -0.084 0.000 1.137 163 R CA 1.699 57.768 56.100 -0.052 0.000 0.951 163 R CB -0.239 30.057 30.300 -0.007 0.000 0.851 163 R HN 0.540 nan 8.270 nan 0.000 0.434 164 R N -0.018 120.417 120.500 -0.108 0.000 2.096 164 R HA -0.082 4.259 4.340 0.002 0.000 0.235 164 R C 1.806 177.998 176.300 -0.180 0.000 1.127 164 R CA 1.080 57.106 56.100 -0.124 0.000 0.968 164 R CB -0.045 30.192 30.300 -0.105 0.000 0.861 164 R HN 0.098 nan 8.270 nan 0.000 0.440 165 K N -0.678 119.551 120.400 -0.286 0.000 2.379 165 K HA 0.098 4.419 4.320 0.002 0.000 0.194 165 K C 1.024 177.522 176.600 -0.171 0.000 1.031 165 K CA 0.747 56.865 56.287 -0.282 0.000 1.037 165 K CB 0.622 32.836 32.500 -0.476 0.000 0.824 165 K HN 0.379 nan 8.250 nan 0.000 0.516 166 G N 2.454 111.171 108.800 -0.138 0.000 2.198 166 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 166 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 166 G C -0.193 174.653 174.900 -0.090 0.000 1.025 166 G CA 0.238 45.282 45.100 -0.093 0.000 0.769 166 G HN 0.267 nan 8.290 nan 0.000 0.507 167 L N 0.497 121.650 121.223 -0.118 0.000 2.313 167 L HA 0.652 4.993 4.340 0.002 0.000 0.282 167 L C 0.192 177.013 176.870 -0.082 0.000 1.092 167 L CA -0.335 54.447 54.840 -0.098 0.000 0.831 167 L CB 0.515 42.505 42.059 -0.114 0.000 1.159 167 L HN 0.296 nan 8.230 nan 0.000 0.442 168 E N 4.675 124.840 120.200 -0.059 0.000 2.210 168 E HA 0.776 5.127 4.350 0.002 0.000 0.266 168 E C -1.110 175.466 176.600 -0.039 0.000 0.883 168 E CA -0.838 55.532 56.400 -0.049 0.000 0.761 168 E CB 1.803 31.483 29.700 -0.033 0.000 1.156 168 E HN 0.778 nan 8.360 nan 0.000 0.412 169 A N 1.086 123.881 122.820 -0.042 0.000 2.527 169 A HA 0.462 4.783 4.320 0.002 0.000 0.293 169 A C 0.512 178.086 177.584 -0.017 0.000 1.117 169 A CA -0.595 51.426 52.037 -0.027 0.000 0.723 169 A CB 1.385 20.366 19.000 -0.032 0.000 1.313 169 A HN 0.617 nan 8.150 nan 0.000 0.411 170 S N -0.526 115.173 115.700 -0.003 0.000 2.522 170 S HA 0.178 4.649 4.470 0.002 0.000 0.227 170 S C 0.233 174.840 174.600 0.013 0.000 0.986 170 S CA 1.084 59.287 58.200 0.004 0.000 0.929 170 S CB -0.557 62.649 63.200 0.010 0.000 0.769 170 S HN 0.987 nan 8.310 nan 0.000 0.529 171 D N -1.011 119.399 120.400 0.016 0.000 2.643 171 D HA 0.284 4.925 4.640 0.002 0.000 0.283 171 D C -0.406 175.904 176.300 0.016 0.000 1.242 171 D CA -0.716 53.306 54.000 0.037 0.000 0.863 171 D CB 0.069 40.911 40.800 0.070 0.000 1.382 171 D HN -0.172 nan 8.370 nan 0.000 0.444 172 D N -0.298 120.131 120.400 0.048 0.000 2.194 172 D HA -0.011 4.630 4.640 0.002 0.000 0.204 172 D C 1.890 178.136 176.300 -0.090 0.000 0.964 172 D CA 1.391 55.346 54.000 -0.076 0.000 0.846 172 D CB -0.008 40.732 40.800 -0.100 0.000 0.962 172 D HN 0.522 nan 8.370 nan 0.000 0.490 173 A N 1.221 124.153 122.820 0.186 0.000 1.948 173 A HA -0.261 4.060 4.320 0.002 0.000 0.220 173 A C 2.115 179.752 177.584 0.088 0.000 1.177 173 A CA 1.476 53.658 52.037 0.241 0.000 0.636 173 A CB -0.649 18.500 19.000 0.248 0.000 0.815 173 A HN 0.217 nan 8.150 nan 0.000 0.449 174 Q N -0.550 119.276 119.800 0.043 0.000 2.167 174 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 174 Q C 1.986 177.978 176.000 -0.013 0.000 0.970 174 Q CA 1.216 57.030 55.803 0.019 0.000 0.855 174 Q CB -0.281 28.465 28.738 0.013 0.000 0.911 174 Q HN 0.713 nan 8.270 nan 0.000 0.438 175 L N -0.519 120.656 121.223 -0.080 0.000 2.109 175 L HA -0.130 4.211 4.340 0.002 0.000 0.207 175 L C 2.238 179.061 176.870 -0.078 0.000 1.086 175 L CA 0.646 55.415 54.840 -0.118 0.000 0.760 175 L CB -0.424 41.460 42.059 -0.292 0.000 0.910 175 L HN 0.098 nan 8.230 nan 0.000 0.437 176 V N -0.200 119.651 119.914 -0.106 0.000 2.358 176 V HA -0.300 3.821 4.120 0.002 0.000 0.246 176 V C 2.496 178.623 176.094 0.054 0.000 1.047 176 V CA 1.744 64.009 62.300 -0.059 0.000 1.035 176 V CB -0.508 31.273 31.823 -0.071 0.000 0.658 176 V HN 0.511 nan 8.190 nan 0.000 0.452 177 Q N 0.204 120.046 119.800 0.069 0.000 2.112 177 Q HA -0.252 4.089 4.340 0.002 0.000 0.206 177 Q C 2.155 178.187 176.000 0.053 0.000 0.987 177 Q CA 2.115 57.962 55.803 0.074 0.000 0.858 177 Q CB -0.302 28.474 28.738 0.064 0.000 0.905 177 Q HN 0.643 nan 8.270 nan 0.000 0.420 178 A N 0.267 123.121 122.820 0.056 0.000 2.121 178 A HA -0.088 4.233 4.320 0.002 0.000 0.218 178 A C 1.878 179.461 177.584 -0.001 0.000 1.154 178 A CA 0.722 52.814 52.037 0.092 0.000 0.679 178 A CB -0.396 18.714 19.000 0.184 0.000 0.795 178 A HN 0.462 nan 8.150 nan 0.000 0.458 179 L N -1.713 119.474 121.223 -0.061 0.000 2.313 179 L HA 0.078 4.419 4.340 0.002 0.000 0.214 179 L C 1.815 178.630 176.870 -0.091 0.000 1.119 179 L CA 0.796 55.527 54.840 -0.182 0.000 0.809 179 L CB -0.176 41.826 42.059 -0.096 0.000 0.933 179 L HN 0.598 nan 8.230 nan 0.000 0.449 180 G N -1.277 107.517 108.800 -0.010 0.000 2.144 180 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 180 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 180 G C -0.058 174.865 174.900 0.038 0.000 0.988 180 G CA -0.409 44.692 45.100 0.000 0.000 0.659 180 G HN 0.260 nan 8.290 nan 0.000 0.522 181 Y N 2.963 123.247 120.300 -0.027 0.000 2.313 181 Y HA 0.541 5.092 4.550 0.002 0.000 0.332 181 Y C -1.674 174.231 175.900 0.007 0.000 1.071 181 Y CA -1.958 56.139 58.100 -0.004 0.000 1.169 181 Y CB 1.438 39.902 38.460 0.008 0.000 1.192 181 Y HN 0.090 nan 8.280 nan 0.000 0.487 182 P HA 0.055 nan 4.420 nan 0.000 0.271 182 P C -1.222 176.129 177.300 0.085 0.000 1.220 182 P CA 0.089 63.133 63.100 -0.094 0.000 0.768 182 P CB 1.312 32.884 31.700 -0.213 0.000 0.848 183 V N 3.351 123.324 119.914 0.099 0.000 2.357 183 V HA 0.463 4.584 4.120 0.002 0.000 0.284 183 V C 0.762 176.881 176.094 0.043 0.000 1.018 183 V CA -0.838 61.536 62.300 0.123 0.000 0.841 183 V CB 0.976 32.893 31.823 0.157 0.000 0.991 183 V HN 0.742 nan 8.190 nan 0.000 0.437 184 A N 6.271 129.099 122.820 0.012 0.000 2.351 184 A HA 0.778 5.099 4.320 0.002 0.000 0.257 184 A C -0.400 177.170 177.584 -0.023 0.000 1.087 184 A CA -0.281 51.747 52.037 -0.015 0.000 0.798 184 A CB 0.364 19.346 19.000 -0.030 0.000 1.033 184 A HN 0.803 nan 8.150 nan 0.000 0.488 185 L N 1.854 123.066 121.223 -0.018 0.000 2.334 185 L HA 0.676 5.017 4.340 0.002 0.000 0.276 185 L C -0.124 176.736 176.870 -0.016 0.000 1.014 185 L CA -0.902 53.930 54.840 -0.013 0.000 0.815 185 L CB 1.613 43.670 42.059 -0.003 0.000 1.268 185 L HN 0.676 nan 8.230 nan 0.000 0.428 186 V N -0.830 119.075 119.914 -0.015 0.000 3.074 186 V HA 0.529 4.650 4.120 0.002 0.000 0.314 186 V C -0.475 175.620 176.094 0.001 0.000 1.117 186 V CA -1.040 61.254 62.300 -0.010 0.000 1.014 186 V CB 1.927 33.739 31.823 -0.018 0.000 1.057 186 V HN 0.846 nan 8.190 nan 0.000 0.438 187 E N 2.033 122.236 120.200 0.004 0.000 2.351 187 E HA 0.486 4.837 4.350 0.002 0.000 0.266 187 E C 0.574 177.185 176.600 0.017 0.000 1.031 187 E CA 0.066 56.474 56.400 0.012 0.000 0.911 187 E CB 0.666 30.372 29.700 0.011 0.000 0.986 187 E HN 1.035 nan 8.360 nan 0.000 0.446 188 G N 3.096 111.912 108.800 0.027 0.000 2.546 188 G HA2 0.239 4.200 3.960 0.002 0.000 0.239 188 G HA3 0.239 4.200 3.960 0.002 0.000 0.239 188 G C -0.523 174.400 174.900 0.039 0.000 1.476 188 G CA -0.525 44.597 45.100 0.037 0.000 1.064 188 G HN 0.635 nan 8.290 nan 0.000 0.561 189 E N -2.153 118.079 120.200 0.053 0.000 2.335 189 E HA 0.428 4.779 4.350 0.002 0.000 0.280 189 E C 0.618 177.273 176.600 0.091 0.000 0.918 189 E CA -0.439 55.996 56.400 0.058 0.000 0.765 189 E CB 2.088 31.815 29.700 0.045 0.000 1.218 189 E HN 0.412 nan 8.360 nan 0.000 0.425 190 A N 1.325 124.202 122.820 0.095 0.000 2.019 190 A HA -0.164 4.157 4.320 0.002 0.000 0.219 190 A C 1.931 179.664 177.584 0.248 0.000 1.164 190 A CA 2.217 54.335 52.037 0.135 0.000 0.644 190 A CB -0.717 18.334 19.000 0.086 0.000 0.805 190 A HN 0.681 nan 8.150 nan 0.000 0.449 191 T N -2.702 111.973 114.554 0.202 0.000 3.023 191 T HA 0.276 4.627 4.350 0.002 0.000 0.266 191 T C 1.338 176.126 174.700 0.146 0.000 1.093 191 T CA 0.856 63.106 62.100 0.250 0.000 1.129 191 T CB -0.299 68.640 68.868 0.117 0.000 0.899 191 T HN 0.574 nan 8.240 nan 0.000 0.491 192 A N 1.708 124.589 122.820 0.102 0.000 2.543 192 A HA 0.499 4.820 4.320 0.002 0.000 0.258 192 A C 0.373 177.963 177.584 0.010 0.000 1.391 192 A CA -0.896 51.150 52.037 0.015 0.000 1.066 192 A CB -1.660 17.378 19.000 0.063 0.000 0.972 192 A HN 0.686 nan 8.150 nan 0.000 0.560 193 F N -1.245 118.744 119.950 0.065 0.000 2.444 193 F HA 0.497 5.025 4.527 0.001 0.000 0.331 193 F C 0.413 176.216 175.800 0.004 0.000 1.167 193 F CA -1.122 56.901 58.000 0.039 0.000 1.262 193 F CB 0.628 39.657 39.000 0.047 0.000 1.196 193 F HN 0.046 nan 8.300 nan 0.000 0.583 194 K N 3.053 123.551 120.400 0.164 0.000 2.234 194 K HA 0.432 4.753 4.320 0.002 0.000 0.282 194 K C -0.833 175.841 176.600 0.123 0.000 1.039 194 K CA -0.553 55.753 56.287 0.032 0.000 0.928 194 K CB 0.613 33.120 32.500 0.011 0.000 1.039 194 K HN 0.801 nan 8.250 nan 0.000 0.470 195 I N 5.155 125.732 120.570 0.012 0.000 2.294 195 I HA 0.023 4.194 4.170 0.002 0.000 0.295 195 I C 0.563 176.668 176.117 -0.019 0.000 1.098 195 I CA -0.050 61.285 61.300 0.059 0.000 1.277 195 I CB 1.092 39.096 38.000 0.007 0.000 1.434 195 I HN 0.809 nan 8.210 nan 0.000 0.498 196 T N 2.965 117.488 114.554 -0.051 0.000 3.138 196 T HA 0.152 4.503 4.350 0.002 0.000 0.245 196 T C 0.422 174.953 174.700 -0.282 0.000 0.982 196 T CA 0.311 62.263 62.100 -0.248 0.000 1.134 196 T CB 0.101 68.693 68.868 -0.460 0.000 1.032 196 T HN 0.477 nan 8.240 nan 0.000 0.442 197 H N 0.232 119.325 119.070 0.037 0.000 2.595 197 H HA 0.333 4.890 4.556 0.001 0.000 0.346 197 H C -1.773 173.575 175.328 0.032 0.000 1.181 197 H CA -2.197 53.866 56.048 0.026 0.000 1.242 197 H CB 1.143 30.914 29.762 0.015 0.000 1.652 197 H HN -0.111 nan 8.280 nan 0.000 0.548 198 P HA -0.208 nan 4.420 nan 0.000 0.216 198 P C 0.934 178.285 177.300 0.085 0.000 1.153 198 P CA 1.632 64.790 63.100 0.096 0.000 0.858 198 P CB 0.207 31.951 31.700 0.074 0.000 0.789 199 Q N -1.212 118.635 119.800 0.079 0.000 2.297 199 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 199 Q C 1.235 177.267 176.000 0.053 0.000 0.962 199 Q CA 0.957 56.790 55.803 0.049 0.000 0.879 199 Q CB -0.780 27.967 28.738 0.016 0.000 0.947 199 Q HN 0.233 nan 8.270 nan 0.000 0.462 200 D N 1.395 121.852 120.400 0.094 0.000 2.097 200 D HA -0.140 4.501 4.640 0.002 0.000 0.195 200 D C 1.885 178.296 176.300 0.186 0.000 0.989 200 D CA 0.801 54.876 54.000 0.125 0.000 0.827 200 D CB -0.139 40.770 40.800 0.182 0.000 0.966 200 D HN 0.191 nan 8.370 nan 0.000 0.456 201 L N 0.964 122.274 121.223 0.144 0.000 2.012 201 L HA -0.158 4.183 4.340 0.002 0.000 0.210 201 L C 2.285 179.235 176.870 0.133 0.000 1.073 201 L CA 1.363 56.284 54.840 0.135 0.000 0.748 201 L CB -0.591 41.526 42.059 0.097 0.000 0.891 201 L HN -0.127 nan 8.230 nan 0.000 0.431 202 V N -0.454 119.518 119.914 0.098 0.000 2.287 202 V HA -0.294 3.827 4.120 0.002 0.000 0.248 202 V C 2.527 178.669 176.094 0.081 0.000 1.053 202 V CA 1.854 64.200 62.300 0.078 0.000 1.027 202 V CB -0.831 31.021 31.823 0.049 0.000 0.646 202 V HN 0.534 nan 8.190 nan 0.000 0.447 203 L N 0.826 122.089 121.223 0.066 0.000 2.127 203 L HA -0.107 4.234 4.340 0.002 0.000 0.211 203 L C 2.397 179.377 176.870 0.183 0.000 1.089 203 L CA 2.254 57.120 54.840 0.044 0.000 0.757 203 L CB -0.854 41.144 42.059 -0.102 0.000 0.899 203 L HN 0.229 nan 8.230 nan 0.000 0.434 204 A N -0.888 122.133 122.820 0.335 0.000 1.902 204 A HA -0.230 4.091 4.320 0.002 0.000 0.217 204 A C 2.190 179.945 177.584 0.286 0.000 1.181 204 A CA 1.668 54.000 52.037 0.490 0.000 0.623 204 A CB -0.628 18.609 19.000 0.394 0.000 0.818 204 A HN 0.529 nan 8.150 nan 0.000 0.443 205 E N -0.259 120.055 120.200 0.190 0.000 2.209 205 E HA -0.090 4.261 4.350 0.002 0.000 0.196 205 E C 2.133 178.779 176.600 0.076 0.000 0.993 205 E CA 1.123 57.607 56.400 0.141 0.000 0.819 205 E CB -0.255 29.517 29.700 0.119 0.000 0.745 205 E HN 0.631 nan 8.360 nan 0.000 0.477 206 A N 0.293 123.140 122.820 0.045 0.000 1.873 206 A HA -0.129 4.192 4.320 0.002 0.000 0.215 206 A C 2.053 179.591 177.584 -0.077 0.000 1.186 206 A CA 1.004 53.038 52.037 -0.005 0.000 0.616 206 A CB -0.550 18.446 19.000 -0.007 0.000 0.823 206 A HN 0.290 nan 8.150 nan 0.000 0.442 207 L N -0.221 120.899 121.223 -0.170 0.000 2.201 207 L HA 0.020 4.361 4.340 0.002 0.000 0.212 207 L C 2.572 179.122 176.870 -0.533 0.000 1.105 207 L CA 1.771 56.362 54.840 -0.415 0.000 0.775 207 L CB -0.703 40.957 42.059 -0.666 0.000 0.913 207 L HN 0.351 nan 8.230 nan 0.000 0.440 208 A N -0.450 122.147 122.820 -0.372 0.000 1.972 208 A HA -0.191 4.130 4.320 0.002 0.000 0.219 208 A C 2.349 180.003 177.584 0.117 0.000 1.169 208 A CA 1.462 53.450 52.037 -0.082 0.000 0.635 208 A CB -0.481 18.671 19.000 0.253 0.000 0.810 208 A HN 0.505 nan 8.150 nan 0.000 0.446 209 R N -0.578 119.952 120.500 0.049 0.000 2.148 209 R HA 0.010 4.351 4.340 0.002 0.000 0.227 209 R C 0.883 177.207 176.300 0.040 0.000 1.103 209 R CA 1.160 57.298 56.100 0.064 0.000 0.983 209 R CB -0.611 29.711 30.300 0.037 0.000 0.874 209 R HN 0.575 nan 8.270 nan 0.000 0.451 210 V N 0.000 119.906 119.914 -0.013 0.000 2.409 210 V HA 0.000 4.121 4.120 0.002 0.000 0.244 210 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 210 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556