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 1lol_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GXXXXXXXXG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SI 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.156 176.094 0.103 0.000 1.182 11 V CA 0.000 62.383 62.300 0.139 0.000 1.235 11 V CB 0.000 31.962 31.823 0.231 0.000 1.184 12 M N 5.527 125.172 119.600 0.075 0.000 2.327 12 M HA 0.174 4.654 4.480 0.001 0.000 0.353 12 M C 1.044 177.390 176.300 0.077 0.000 1.539 12 M CA 0.944 56.284 55.300 0.067 0.000 1.039 12 M CB -0.247 32.387 32.600 0.056 0.000 1.967 12 M HN 0.865 nan 8.290 nan 0.000 0.459 13 N N 3.591 122.335 118.700 0.074 0.000 2.732 13 N HA -0.237 4.504 4.740 0.001 0.000 0.250 13 N C -0.462 175.087 175.510 0.064 0.000 1.097 13 N CA 1.472 54.565 53.050 0.072 0.000 0.812 13 N CB -0.971 37.570 38.487 0.091 0.000 1.148 13 N HN 0.903 nan 8.380 nan 0.000 0.572 14 R N -2.494 118.053 120.500 0.077 0.000 3.758 14 R HA -0.217 4.124 4.340 0.001 0.000 0.299 14 R C -0.384 175.948 176.300 0.053 0.000 1.182 14 R CA 1.028 57.173 56.100 0.075 0.000 0.809 14 R CB -1.587 28.744 30.300 0.052 0.000 1.249 14 R HN 0.279 nan 8.270 nan 0.000 0.497 15 L N 0.959 122.215 121.223 0.056 0.000 2.372 15 L HA 0.524 4.865 4.340 0.001 0.000 0.274 15 L C -0.448 176.445 176.870 0.038 0.000 0.988 15 L CA -0.640 54.222 54.840 0.037 0.000 0.833 15 L CB 1.529 43.607 42.059 0.031 0.000 1.236 15 L HN 0.087 nan 8.230 nan 0.000 0.410 16 I N 5.205 125.788 120.570 0.022 0.000 2.359 16 I HA 0.301 4.471 4.170 0.001 0.000 0.294 16 I C -0.552 175.564 176.117 -0.001 0.000 0.987 16 I CA -0.842 60.462 61.300 0.007 0.000 1.225 16 I CB 1.759 39.749 38.000 -0.016 0.000 1.366 16 I HN 0.496 nan 8.210 nan 0.000 0.466 17 L N 7.301 128.524 121.223 0.000 0.000 2.281 17 L HA 0.532 4.873 4.340 0.001 0.000 0.285 17 L C 0.194 177.069 176.870 0.008 0.000 1.074 17 L CA 0.096 54.948 54.840 0.019 0.000 0.817 17 L CB 0.906 42.983 42.059 0.030 0.000 1.168 17 L HN 0.675 nan 8.230 nan 0.000 0.434 18 A N 6.218 129.071 122.820 0.054 0.000 2.391 18 A HA 0.473 4.794 4.320 0.001 0.000 0.316 18 A C -0.053 177.609 177.584 0.129 0.000 1.381 18 A CA -0.513 51.558 52.037 0.057 0.000 0.998 18 A CB -0.233 18.813 19.000 0.077 0.000 1.147 18 A HN 0.775 nan 8.150 nan 0.000 0.545 19 M N 3.172 122.768 119.600 -0.007 0.000 2.664 19 M HA 0.257 4.738 4.480 0.001 0.000 0.332 19 M C -0.654 175.541 176.300 -0.174 0.000 1.354 19 M CA -0.660 54.584 55.300 -0.094 0.000 1.399 19 M CB -0.294 32.252 32.600 -0.090 0.000 1.224 19 M HN 0.512 nan 8.290 nan 0.000 0.479 20 D N 3.450 123.665 120.400 -0.308 0.000 2.342 20 D HA 0.156 4.797 4.640 0.001 0.000 0.221 20 D C 0.257 176.370 176.300 -0.312 0.000 1.101 20 D CA 0.232 54.105 54.000 -0.211 0.000 0.837 20 D CB 0.106 40.910 40.800 0.007 0.000 0.938 20 D HN 0.495 nan 8.370 nan 0.000 0.508 21 L N 0.103 121.037 121.223 -0.481 0.000 2.472 21 L HA 0.201 4.542 4.340 0.001 0.000 0.260 21 L C 1.591 178.393 176.870 -0.113 0.000 1.209 21 L CA 0.018 54.674 54.840 -0.306 0.000 0.817 21 L CB 0.749 42.628 42.059 -0.299 0.000 1.106 21 L HN -0.206 nan 8.230 nan 0.000 0.479 22 M N 0.916 120.482 119.600 -0.056 0.000 2.313 22 M HA 0.100 4.580 4.480 0.001 0.000 0.273 22 M C -0.396 175.909 176.300 0.008 0.000 1.049 22 M CA -0.057 55.238 55.300 -0.008 0.000 1.004 22 M CB 0.251 32.851 32.600 0.001 0.000 1.461 22 M HN 0.672 nan 8.290 nan 0.000 0.514 23 N N -0.635 118.065 118.700 0.000 0.000 2.321 23 N HA 0.295 5.035 4.740 0.001 0.000 0.299 23 N C 0.317 175.835 175.510 0.013 0.000 1.048 23 N CA -0.808 52.247 53.050 0.009 0.000 0.836 23 N CB 1.174 39.664 38.487 0.005 0.000 1.269 23 N HN -0.046 nan 8.380 nan 0.000 0.486 24 R N 1.497 122.006 120.500 0.014 0.000 2.096 24 R HA -0.224 4.116 4.340 0.001 0.000 0.240 24 R C 0.296 176.587 176.300 -0.015 0.000 1.139 24 R CA 2.178 58.277 56.100 -0.001 0.000 0.952 24 R CB -0.323 29.972 30.300 -0.009 0.000 0.854 24 R HN 0.718 nan 8.270 nan 0.000 0.436 25 D N 0.450 120.847 120.400 -0.005 0.000 2.084 25 D HA -0.162 4.479 4.640 0.001 0.000 0.194 25 D C 1.528 177.830 176.300 0.003 0.000 0.990 25 D CA 1.397 55.397 54.000 -0.001 0.000 0.826 25 D CB -0.430 40.373 40.800 0.004 0.000 0.971 25 D HN 0.337 nan 8.370 nan 0.000 0.453 26 D N 0.759 121.162 120.400 0.004 0.000 2.117 26 D HA -0.079 4.561 4.640 0.001 0.000 0.198 26 D C 2.081 178.383 176.300 0.004 0.000 0.982 26 D CA 1.125 55.129 54.000 0.007 0.000 0.828 26 D CB -0.272 40.531 40.800 0.005 0.000 0.967 26 D HN 0.112 nan 8.370 nan 0.000 0.464 27 A N 1.102 123.926 122.820 0.007 0.000 1.883 27 A HA -0.157 4.163 4.320 0.001 0.000 0.217 27 A C 2.436 180.038 177.584 0.030 0.000 1.186 27 A CA 1.108 53.178 52.037 0.054 0.000 0.624 27 A CB -0.891 18.193 19.000 0.140 0.000 0.822 27 A HN 0.201 nan 8.150 nan 0.000 0.444 28 L N -1.168 120.023 121.223 -0.053 0.000 2.093 28 L HA -0.163 4.178 4.340 0.001 0.000 0.208 28 L C 2.790 179.616 176.870 -0.073 0.000 1.085 28 L CA 1.636 56.431 54.840 -0.074 0.000 0.755 28 L CB -0.497 41.566 42.059 0.008 0.000 0.904 28 L HN 0.524 nan 8.230 nan 0.000 0.435 29 R N 0.284 120.772 120.500 -0.020 0.000 2.070 29 R HA -0.155 4.185 4.340 0.001 0.000 0.233 29 R C 2.202 178.471 176.300 -0.052 0.000 1.137 29 R CA 1.857 57.948 56.100 -0.014 0.000 0.945 29 R CB -0.348 29.960 30.300 0.012 0.000 0.845 29 R HN 0.110 nan 8.270 nan 0.000 0.430 30 V N 0.783 120.681 119.914 -0.028 0.000 2.343 30 V HA -0.227 3.894 4.120 0.001 0.000 0.247 30 V C 2.271 178.321 176.094 -0.072 0.000 1.051 30 V CA 2.310 64.605 62.300 -0.007 0.000 1.036 30 V CB -0.573 31.285 31.823 0.058 0.000 0.654 30 V HN 0.525 nan 8.190 nan 0.000 0.451 31 T N 0.382 114.845 114.554 -0.151 0.000 2.708 31 T HA -0.132 4.218 4.350 0.001 0.000 0.266 31 T C 1.885 176.259 174.700 -0.542 0.000 1.037 31 T CA 1.645 63.574 62.100 -0.285 0.000 1.146 31 T CB -0.630 68.078 68.868 -0.267 0.000 0.865 31 T HN 0.622 nan 8.240 nan 0.000 0.435 32 G N 0.765 109.088 108.800 -0.794 0.000 2.422 32 G HA2 -0.135 3.825 3.960 0.001 0.000 0.218 32 G HA3 -0.135 3.825 3.960 0.001 0.000 0.218 32 G C 1.429 176.240 174.900 -0.147 0.000 1.140 32 G CA 0.412 45.183 45.100 -0.549 0.000 0.775 32 G HN 0.495 nan 8.290 nan 0.000 0.545 33 E N -0.279 119.864 120.200 -0.095 0.000 2.208 33 E HA -0.036 4.314 4.350 0.001 0.000 0.193 33 E C 2.439 179.074 176.600 0.058 0.000 0.988 33 E CA 1.032 57.434 56.400 0.002 0.000 0.828 33 E CB 0.124 29.836 29.700 0.020 0.000 0.763 33 E HN 0.475 nan 8.360 nan 0.000 0.478 34 V N -1.514 118.424 119.914 0.041 0.000 3.578 34 V HA 0.233 4.353 4.120 0.001 0.000 0.290 34 V C 1.708 177.869 176.094 0.112 0.000 1.376 34 V CA -0.010 62.383 62.300 0.155 0.000 1.083 34 V CB 0.384 32.278 31.823 0.118 0.000 0.911 34 V HN -0.038 nan 8.190 nan 0.000 0.433 35 R N 3.014 123.518 120.500 0.007 0.000 2.193 35 R HA -0.150 4.191 4.340 0.001 0.000 0.229 35 R C 2.052 178.331 176.300 -0.035 0.000 1.110 35 R CA 2.062 58.164 56.100 0.003 0.000 0.988 35 R CB -0.605 29.706 30.300 0.019 0.000 0.871 35 R HN 0.861 nan 8.270 nan 0.000 0.458 36 E N -1.599 118.513 120.200 -0.147 0.000 2.482 36 E HA -0.169 4.182 4.350 0.001 0.000 0.196 36 E C 0.543 176.873 176.600 -0.450 0.000 1.047 36 E CA 0.906 57.112 56.400 -0.325 0.000 0.869 36 E CB -0.070 29.346 29.700 -0.473 0.000 0.836 36 E HN 0.560 nan 8.360 nan 0.000 0.520 37 Y N 0.088 120.395 120.300 0.012 0.000 2.526 37 Y HA 0.412 4.962 4.550 0.001 0.000 0.265 37 Y C 0.808 176.716 175.900 0.013 0.000 1.092 37 Y CA -0.533 57.573 58.100 0.011 0.000 1.277 37 Y CB 1.112 39.576 38.460 0.006 0.000 1.228 37 Y HN -0.092 nan 8.280 nan 0.000 0.507 38 I N 1.208 121.871 120.570 0.156 0.000 2.545 38 I HA 0.177 4.348 4.170 0.001 0.000 0.292 38 I C -0.440 175.716 176.117 0.064 0.000 1.040 38 I CA -0.457 60.902 61.300 0.099 0.000 1.068 38 I CB 2.018 40.071 38.000 0.087 0.000 1.251 38 I HN 0.082 nan 8.210 nan 0.000 0.424 39 D N 2.088 122.521 120.400 0.055 0.000 2.500 39 D HA 0.065 4.706 4.640 0.001 0.000 0.217 39 D C -0.039 176.284 176.300 0.038 0.000 1.159 39 D CA 0.150 54.180 54.000 0.051 0.000 0.828 39 D CB 0.749 41.577 40.800 0.046 0.000 1.039 39 D HN 0.311 nan 8.370 nan 0.000 0.512 40 T N 0.715 115.284 114.554 0.026 0.000 2.812 40 T HA 0.544 4.895 4.350 0.001 0.000 0.282 40 T C -0.612 174.065 174.700 -0.038 0.000 0.990 40 T CA -0.514 61.584 62.100 -0.003 0.000 0.960 40 T CB 2.425 71.303 68.868 0.017 0.000 0.948 40 T HN -0.137 nan 8.240 nan 0.000 0.438 41 V N 3.507 123.364 119.914 -0.094 0.000 2.540 41 V HA 0.529 4.649 4.120 0.001 0.000 0.302 41 V C -0.115 175.847 176.094 -0.219 0.000 1.035 41 V CA -0.997 61.209 62.300 -0.157 0.000 0.873 41 V CB 2.072 33.750 31.823 -0.243 0.000 0.992 41 V HN 0.732 nan 8.190 nan 0.000 0.428 42 K N 5.645 125.927 120.400 -0.196 0.000 2.265 42 K HA 0.709 5.030 4.320 0.001 0.000 0.267 42 K C -0.801 175.670 176.600 -0.215 0.000 0.994 42 K CA -0.495 55.661 56.287 -0.217 0.000 0.860 42 K CB 1.158 33.553 32.500 -0.175 0.000 1.099 42 K HN 0.790 nan 8.250 nan 0.000 0.448 43 I N 0.264 120.683 120.570 -0.253 0.000 2.740 43 I HA 0.749 4.920 4.170 0.001 0.000 0.303 43 I C -0.107 175.951 176.117 -0.099 0.000 1.044 43 I CA -0.893 60.297 61.300 -0.184 0.000 1.064 43 I CB 2.234 40.100 38.000 -0.222 0.000 1.249 43 I HN 0.607 nan 8.210 nan 0.000 0.433 44 G N 2.092 110.897 108.800 0.009 0.000 3.013 44 G HA2 0.386 4.346 3.960 0.001 0.000 0.278 44 G HA3 0.386 4.346 3.960 0.001 0.000 0.278 44 G C -0.313 174.690 174.900 0.171 0.000 1.353 44 G CA -0.677 44.475 45.100 0.087 0.000 1.043 44 G HN 0.786 nan 8.290 nan 0.000 0.523 45 Y N 0.268 120.633 120.300 0.109 0.000 2.274 45 Y HA -0.087 4.463 4.550 0.001 0.000 0.290 45 Y C 0.039 175.921 175.900 -0.031 0.000 1.145 45 Y CA 1.223 59.274 58.100 -0.082 0.000 1.203 45 Y CB -0.537 37.811 38.460 -0.187 0.000 0.984 45 Y HN 0.340 nan 8.280 nan 0.000 0.533 46 P HA -0.232 nan 4.420 nan 0.000 0.215 46 P C 1.622 178.966 177.300 0.073 0.000 1.157 46 P CA 1.296 64.446 63.100 0.083 0.000 0.874 46 P CB -0.026 31.708 31.700 0.055 0.000 0.790 47 L N 0.056 121.328 121.223 0.081 0.000 2.027 47 L HA -0.108 4.232 4.340 0.001 0.000 0.206 47 L C 2.205 179.145 176.870 0.117 0.000 1.074 47 L CA 1.764 56.657 54.840 0.089 0.000 0.745 47 L CB -1.407 40.711 42.059 0.099 0.000 0.898 47 L HN -0.109 nan 8.230 nan 0.000 0.433 48 V N -2.754 117.253 119.914 0.154 0.000 2.515 48 V HA -0.186 3.934 4.120 0.001 0.000 0.250 48 V C 2.327 178.481 176.094 0.101 0.000 1.058 48 V CA 1.671 64.066 62.300 0.159 0.000 1.064 48 V CB -0.942 31.023 31.823 0.237 0.000 0.675 48 V HN 0.442 nan 8.190 nan 0.000 0.461 49 L N 0.509 121.778 121.223 0.077 0.000 2.156 49 L HA -0.038 4.303 4.340 0.001 0.000 0.208 49 L C 2.742 179.622 176.870 0.018 0.000 1.095 49 L CA 1.601 56.450 54.840 0.015 0.000 0.770 49 L CB -0.579 41.462 42.059 -0.030 0.000 0.914 49 L HN 0.356 nan 8.230 nan 0.000 0.439 50 S N -0.807 114.913 115.700 0.034 0.000 2.414 50 S HA -0.040 4.431 4.470 0.001 0.000 0.227 50 S C 1.563 176.181 174.600 0.031 0.000 1.022 50 S CA 0.803 59.018 58.200 0.026 0.000 0.958 50 S CB 0.118 63.334 63.200 0.027 0.000 0.797 50 S HN 0.392 nan 8.310 nan 0.000 0.493 51 E N 0.064 120.293 120.200 0.049 0.000 2.539 51 E HA 0.336 4.686 4.350 0.001 0.000 0.215 51 E C 0.738 177.370 176.600 0.053 0.000 0.965 51 E CA 0.251 56.680 56.400 0.049 0.000 1.019 51 E CB 1.044 30.780 29.700 0.060 0.000 1.059 51 E HN 0.396 nan 8.360 nan 0.000 0.496 52 G N 1.753 110.591 108.800 0.062 0.000 2.697 52 G HA2 -0.185 3.775 3.960 0.001 0.000 0.686 52 G HA3 -0.185 3.775 3.960 0.001 0.000 0.686 52 G C 0.476 175.434 174.900 0.097 0.000 1.179 52 G CA -0.290 44.848 45.100 0.063 0.000 0.765 52 G HN -0.088 nan 8.290 nan 0.000 0.649 53 M N 0.467 120.126 119.600 0.099 0.000 2.460 53 M HA -0.018 4.463 4.480 0.001 0.000 0.263 53 M C 1.756 178.130 176.300 0.123 0.000 1.071 53 M CA 1.377 56.757 55.300 0.132 0.000 1.096 53 M CB -0.808 31.867 32.600 0.125 0.000 1.408 53 M HN 0.597 nan 8.290 nan 0.000 0.463 54 D N 0.363 120.819 120.400 0.093 0.000 2.310 54 D HA -0.052 4.588 4.640 0.001 0.000 0.212 54 D C 1.849 178.207 176.300 0.096 0.000 0.965 54 D CA 0.480 54.528 54.000 0.080 0.000 0.879 54 D CB -0.169 40.661 40.800 0.050 0.000 0.921 54 D HN 0.376 nan 8.370 nan 0.000 0.510 55 I N 0.222 120.869 120.570 0.128 0.000 2.614 55 I HA -0.194 3.977 4.170 0.001 0.000 0.258 55 I C 1.781 178.084 176.117 0.309 0.000 1.189 55 I CA 0.613 62.009 61.300 0.160 0.000 1.462 55 I CB 0.156 38.273 38.000 0.195 0.000 1.092 55 I HN -0.051 nan 8.210 nan 0.000 0.442 56 I N 0.867 121.604 120.570 0.279 0.000 2.226 56 I HA -0.295 3.876 4.170 0.001 0.000 0.245 56 I C 2.706 178.968 176.117 0.242 0.000 1.100 56 I CA 1.397 62.864 61.300 0.279 0.000 1.374 56 I CB -0.537 37.551 38.000 0.147 0.000 1.057 56 I HN 0.252 nan 8.210 nan 0.000 0.413 57 A N 0.271 123.182 122.820 0.152 0.000 1.972 57 A HA -0.206 4.114 4.320 0.001 0.000 0.219 57 A C 2.188 179.818 177.584 0.078 0.000 1.169 57 A CA 1.521 53.618 52.037 0.099 0.000 0.635 57 A CB -0.510 18.526 19.000 0.062 0.000 0.810 57 A HN 0.448 nan 8.150 nan 0.000 0.446 58 E N -1.042 119.196 120.200 0.063 0.000 2.077 58 E HA -0.171 4.179 4.350 0.001 0.000 0.193 58 E C 1.648 178.226 176.600 -0.037 0.000 0.989 58 E CA 1.285 57.658 56.400 -0.047 0.000 0.800 58 E CB -0.305 29.324 29.700 -0.119 0.000 0.746 58 E HN 0.716 nan 8.360 nan 0.000 0.452 59 F N 1.059 121.067 119.950 0.096 0.000 2.134 59 F HA -0.163 4.365 4.527 0.001 0.000 0.299 59 F C 2.499 178.391 175.800 0.154 0.000 1.097 59 F CA 1.326 59.461 58.000 0.224 0.000 1.264 59 F CB -0.078 39.028 39.000 0.176 0.000 1.001 59 F HN -0.107 nan 8.300 nan 0.000 0.479 60 R N 0.209 120.871 120.500 0.271 0.000 2.062 60 R HA -0.074 4.267 4.340 0.001 0.000 0.229 60 R C 2.057 178.396 176.300 0.065 0.000 1.128 60 R CA 1.230 57.421 56.100 0.153 0.000 0.960 60 R CB -0.385 29.981 30.300 0.111 0.000 0.855 60 R HN 0.232 nan 8.270 nan 0.000 0.432 61 K N 0.172 120.580 120.400 0.014 0.000 2.155 61 K HA -0.091 4.230 4.320 0.001 0.000 0.203 61 K C 2.190 178.716 176.600 -0.123 0.000 1.052 61 K CA 0.977 57.239 56.287 -0.042 0.000 0.948 61 K CB 0.024 32.497 32.500 -0.045 0.000 0.728 61 K HN -0.018 nan 8.250 nan 0.000 0.448 62 R N -0.391 119.960 120.500 -0.248 0.000 2.112 62 R HA 0.069 4.409 4.340 0.001 0.000 0.216 62 R C 1.177 177.120 176.300 -0.595 0.000 1.080 62 R CA 1.065 56.839 56.100 -0.542 0.000 0.996 62 R CB 0.250 29.984 30.300 -0.942 0.000 0.902 62 R HN 0.091 nan 8.270 nan 0.000 0.449 63 F N -1.868 118.105 119.950 0.038 0.000 2.724 63 F HA 0.365 4.892 4.527 0.001 0.000 0.306 63 F C 1.246 177.079 175.800 0.054 0.000 1.100 63 F CA 0.111 58.142 58.000 0.052 0.000 1.255 63 F CB 1.312 40.366 39.000 0.090 0.000 1.072 63 F HN 0.175 nan 8.300 nan 0.000 0.589 64 G N 0.913 109.822 108.800 0.182 0.000 2.160 64 G HA2 -0.296 3.664 3.960 0.001 0.000 0.251 64 G HA3 -0.296 3.664 3.960 0.001 0.000 0.251 64 G C -0.005 174.976 174.900 0.135 0.000 1.008 64 G CA -0.091 45.083 45.100 0.124 0.000 0.724 64 G HN 0.321 nan 8.290 nan 0.000 0.514 65 C N 1.131 120.546 119.300 0.193 0.000 2.601 65 C HA 0.554 5.015 4.460 0.001 0.000 0.409 65 C C 1.259 176.295 174.990 0.077 0.000 1.293 65 C CA -0.826 58.278 59.018 0.142 0.000 2.101 65 C CB 0.352 28.206 27.740 0.191 0.000 2.639 65 C HN 0.512 nan 8.230 nan 0.000 0.592 66 R N 2.522 123.042 120.500 0.033 0.000 2.441 66 R HA 0.511 4.851 4.340 0.001 0.000 0.284 66 R C -0.611 175.666 176.300 -0.038 0.000 1.070 66 R CA -0.281 55.822 56.100 0.005 0.000 1.047 66 R CB 0.605 30.905 30.300 0.000 0.000 1.016 66 R HN 0.537 nan 8.270 nan 0.000 0.477 67 I N 4.615 125.151 120.570 -0.057 0.000 2.389 67 I HA 0.350 4.520 4.170 0.001 0.000 0.288 67 I C 0.182 176.207 176.117 -0.152 0.000 0.999 67 I CA -0.744 60.474 61.300 -0.136 0.000 1.129 67 I CB 1.641 39.560 38.000 -0.134 0.000 1.288 67 I HN 0.484 nan 8.210 nan 0.000 0.444 68 I N 5.349 125.786 120.570 -0.223 0.000 2.330 68 I HA 0.373 4.543 4.170 0.001 0.000 0.289 68 I C 0.559 176.452 176.117 -0.373 0.000 1.001 68 I CA -0.603 60.531 61.300 -0.276 0.000 1.193 68 I CB 1.704 39.491 38.000 -0.356 0.000 1.345 68 I HN 0.605 nan 8.210 nan 0.000 0.461 69 A N 4.687 127.216 122.820 -0.485 0.000 2.343 69 A HA 0.166 4.486 4.320 0.001 0.000 0.305 69 A C 0.012 177.140 177.584 -0.760 0.000 1.308 69 A CA -0.321 51.183 52.037 -0.889 0.000 0.949 69 A CB -0.066 18.059 19.000 -1.458 0.000 1.148 69 A HN 0.675 nan 8.150 nan 0.000 0.545 70 D N 3.049 123.152 120.400 -0.495 0.000 2.619 70 D HA 0.184 4.824 4.640 0.001 0.000 0.224 70 D C 0.109 176.350 176.300 -0.099 0.000 1.133 70 D CA -0.010 53.837 54.000 -0.255 0.000 1.017 70 D CB -0.626 40.076 40.800 -0.163 0.000 1.077 70 D HN 0.569 nan 8.370 nan 0.000 0.503 71 F N 1.110 120.826 119.950 -0.390 0.000 2.727 71 F HA 0.118 4.645 4.527 0.001 0.000 0.302 71 F C 1.176 176.874 175.800 -0.171 0.000 1.097 71 F CA -0.709 56.955 58.000 -0.560 0.000 1.330 71 F CB 0.267 38.905 39.000 -0.603 0.000 1.084 71 F HN -0.022 nan 8.300 nan 0.000 0.578 72 K N 1.632 122.040 120.400 0.012 0.000 3.540 72 K HA -0.189 4.132 4.320 0.001 0.000 0.274 72 K C -0.341 176.328 176.600 0.114 0.000 0.890 72 K CA -0.202 56.047 56.287 -0.062 0.000 0.701 72 K CB -1.626 30.825 32.500 -0.081 0.000 1.523 72 K HN 0.029 nan 8.250 nan 0.000 0.450 73 V N 0.492 120.458 119.914 0.088 0.000 2.539 73 V HA 0.043 4.163 4.120 0.001 0.000 0.300 73 V C 1.127 177.253 176.094 0.053 0.000 1.019 73 V CA 1.266 63.625 62.300 0.098 0.000 1.160 73 V CB 0.920 32.776 31.823 0.056 0.000 0.901 73 V HN 0.581 nan 8.190 nan 0.000 0.481 74 A N 3.830 126.669 122.820 0.032 0.000 3.292 74 A HA 0.428 4.749 4.320 0.001 0.000 0.231 74 A C -0.183 177.355 177.584 -0.076 0.000 0.952 74 A CA -0.436 51.536 52.037 -0.110 0.000 1.044 74 A CB 0.049 18.954 19.000 -0.159 0.000 1.236 74 A HN 0.736 nan 8.150 nan 0.000 0.525 75 D N 0.010 120.385 120.400 -0.041 0.000 2.712 75 D HA 0.536 5.176 4.640 0.001 0.000 0.252 75 D C 0.400 176.685 176.300 -0.026 0.000 1.123 75 D CA -0.344 53.643 54.000 -0.022 0.000 1.109 75 D CB 1.503 42.300 40.800 -0.005 0.000 1.313 75 D HN 0.460 nan 8.370 nan 0.000 0.629 76 I N -1.878 118.684 120.570 -0.013 0.000 2.945 76 I HA 0.248 4.419 4.170 0.001 0.000 0.292 76 I C -1.830 174.284 176.117 -0.006 0.000 1.093 76 I CA -1.457 59.838 61.300 -0.009 0.000 1.336 76 I CB 0.470 38.468 38.000 -0.004 0.000 1.435 76 I HN 0.111 nan 8.210 nan 0.000 0.593 77 P HA -0.214 nan 4.420 nan 0.000 0.214 77 P C 1.183 178.486 177.300 0.006 0.000 1.169 77 P CA 1.919 65.020 63.100 0.002 0.000 0.908 77 P CB 0.068 31.771 31.700 0.004 0.000 0.791 78 E N -1.355 118.848 120.200 0.005 0.000 2.085 78 E HA -0.148 4.202 4.350 0.001 0.000 0.194 78 E C 1.875 178.480 176.600 0.007 0.000 0.994 78 E CA 1.687 58.091 56.400 0.007 0.000 0.801 78 E CB -0.634 29.069 29.700 0.005 0.000 0.743 78 E HN 0.290 nan 8.360 nan 0.000 0.453 79 T N 0.694 115.250 114.554 0.003 0.000 2.896 79 T HA -0.056 4.295 4.350 0.001 0.000 0.263 79 T C 1.532 176.236 174.700 0.006 0.000 1.050 79 T CA 0.845 62.946 62.100 0.002 0.000 1.140 79 T CB -0.167 68.699 68.868 -0.003 0.000 0.877 79 T HN 0.060 nan 8.240 nan 0.000 0.457 80 N N 1.403 120.107 118.700 0.006 0.000 2.104 80 N HA -0.081 4.660 4.740 0.001 0.000 0.190 80 N C 1.878 177.394 175.510 0.009 0.000 1.024 80 N CA 1.062 54.117 53.050 0.008 0.000 0.853 80 N CB -0.243 38.245 38.487 0.003 0.000 1.008 80 N HN 0.549 nan 8.380 nan 0.000 0.424 81 E N 0.656 120.866 120.200 0.015 0.000 2.058 81 E HA -0.183 4.168 4.350 0.001 0.000 0.194 81 E C 1.738 178.352 176.600 0.023 0.000 0.997 81 E CA 1.151 57.567 56.400 0.026 0.000 0.801 81 E CB -0.080 29.637 29.700 0.027 0.000 0.746 81 E HN 0.420 nan 8.360 nan 0.000 0.450 82 K N 0.437 120.848 120.400 0.017 0.000 2.097 82 K HA -0.102 4.218 4.320 0.001 0.000 0.206 82 K C 2.207 178.814 176.600 0.012 0.000 1.049 82 K CA 0.976 57.273 56.287 0.017 0.000 0.933 82 K CB -0.118 32.389 32.500 0.012 0.000 0.717 82 K HN 0.136 nan 8.250 nan 0.000 0.442 83 I N 0.806 121.382 120.570 0.010 0.000 2.179 83 I HA -0.341 3.829 4.170 0.001 0.000 0.242 83 I C 2.395 178.493 176.117 -0.031 0.000 1.088 83 I CA 0.979 62.292 61.300 0.022 0.000 1.357 83 I CB -0.356 37.676 38.000 0.053 0.000 1.051 83 I HN 0.252 nan 8.210 nan 0.000 0.409 84 C N 0.130 119.370 119.300 -0.099 0.000 2.446 84 C HA -0.133 4.328 4.460 0.001 0.000 0.277 84 C C 2.945 177.761 174.990 -0.289 0.000 1.275 84 C CA 0.670 59.488 59.018 -0.334 0.000 1.727 84 C CB -1.155 26.452 27.740 -0.222 0.000 2.010 84 C HN 0.443 nan 8.230 nan 0.000 0.486 85 R N 1.027 121.513 120.500 -0.023 0.000 2.081 85 R HA -0.120 4.220 4.340 0.001 0.000 0.235 85 R C 2.218 178.556 176.300 0.062 0.000 1.131 85 R CA 1.698 57.850 56.100 0.088 0.000 0.960 85 R CB -0.355 29.996 30.300 0.084 0.000 0.856 85 R HN 0.502 nan 8.270 nan 0.000 0.436 86 A N -0.355 122.481 122.820 0.026 0.000 1.930 86 A HA -0.094 4.226 4.320 0.001 0.000 0.217 86 A C 2.085 179.701 177.584 0.054 0.000 1.175 86 A CA 1.814 53.879 52.037 0.048 0.000 0.627 86 A CB -0.570 18.459 19.000 0.048 0.000 0.815 86 A HN 0.408 nan 8.150 nan 0.000 0.443 87 T N -0.482 114.066 114.554 -0.009 0.000 2.812 87 T HA -0.045 4.306 4.350 0.001 0.000 0.264 87 T C 1.472 176.159 174.700 -0.023 0.000 1.042 87 T CA 1.392 63.474 62.100 -0.031 0.000 1.140 87 T CB -0.371 68.398 68.868 -0.163 0.000 0.870 87 T HN 0.386 nan 8.240 nan 0.000 0.445 88 F N 1.619 121.587 119.950 0.030 0.000 2.206 88 F HA 0.166 4.693 4.527 0.001 0.000 0.298 88 F C 2.291 178.102 175.800 0.019 0.000 1.090 88 F CA 0.253 58.258 58.000 0.008 0.000 1.323 88 F CB -0.548 38.455 39.000 0.005 0.000 1.028 88 F HN 0.062 nan 8.300 nan 0.000 0.492 89 K N 0.537 121.063 120.400 0.210 0.000 2.097 89 K HA -0.120 4.201 4.320 0.001 0.000 0.206 89 K C 2.079 178.742 176.600 0.106 0.000 1.049 89 K CA 1.178 57.543 56.287 0.131 0.000 0.933 89 K CB -0.237 32.323 32.500 0.099 0.000 0.717 89 K HN 0.185 nan 8.250 nan 0.000 0.442 90 A N -0.183 122.701 122.820 0.107 0.000 2.168 90 A HA 0.093 4.413 4.320 0.001 0.000 0.215 90 A C 1.434 179.076 177.584 0.097 0.000 1.152 90 A CA 1.311 53.406 52.037 0.097 0.000 0.716 90 A CB -0.300 18.765 19.000 0.108 0.000 0.794 90 A HN 0.604 nan 8.150 nan 0.000 0.465 91 G N -2.693 106.173 108.800 0.110 0.000 2.229 91 G HA2 0.202 4.163 3.960 0.001 0.000 0.189 91 G HA3 0.202 4.163 3.960 0.001 0.000 0.189 91 G C 0.400 175.359 174.900 0.098 0.000 1.000 91 G CA 0.021 45.179 45.100 0.097 0.000 0.663 91 G HN 1.467 nan 8.290 nan 0.000 0.493 92 A N 0.660 123.547 122.820 0.112 0.000 2.511 92 A HA 0.488 4.809 4.320 0.001 0.000 0.242 92 A C 1.158 178.851 177.584 0.180 0.000 1.069 92 A CA 1.002 53.089 52.037 0.084 0.000 0.763 92 A CB 0.216 19.203 19.000 -0.022 0.000 1.001 92 A HN 0.274 nan 8.150 nan 0.000 0.498 93 D N 0.829 121.278 120.400 0.082 0.000 2.249 93 D HA 0.239 4.879 4.640 0.001 0.000 0.205 93 D C 0.730 177.099 176.300 0.115 0.000 0.962 93 D CA 1.684 55.716 54.000 0.053 0.000 0.860 93 D CB 0.279 41.088 40.800 0.015 0.000 0.955 93 D HN 0.700 nan 8.370 nan 0.000 0.505 94 A N 0.239 123.168 122.820 0.183 0.000 2.609 94 A HA 0.675 4.996 4.320 0.001 0.000 0.291 94 A C -1.575 176.093 177.584 0.139 0.000 1.096 94 A CA -0.599 51.609 52.037 0.284 0.000 0.684 94 A CB 2.009 21.194 19.000 0.309 0.000 1.282 94 A HN 0.085 nan 8.150 nan 0.000 0.412 95 I N 0.508 121.168 120.570 0.149 0.000 2.686 95 I HA 0.592 4.763 4.170 0.001 0.000 0.295 95 I C -1.485 174.624 176.117 -0.014 0.000 1.114 95 I CA -1.064 60.165 61.300 -0.118 0.000 1.038 95 I CB 1.598 39.431 38.000 -0.279 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.236 127.738 120.570 -0.114 0.000 2.365 96 I HA 0.393 4.564 4.170 0.001 0.000 0.291 96 I C -0.731 175.351 176.117 -0.057 0.000 1.004 96 I CA -0.595 60.676 61.300 -0.048 0.000 1.311 96 I CB 1.535 39.462 38.000 -0.121 0.000 1.401 96 I HN 0.210 nan 8.210 nan 0.000 0.491 97 V N 5.439 125.335 119.914 -0.030 0.000 2.735 97 V HA 0.350 4.470 4.120 0.001 0.000 0.310 97 V C -0.083 175.981 176.094 -0.050 0.000 1.061 97 V CA -0.872 61.407 62.300 -0.035 0.000 0.913 97 V CB 1.888 33.707 31.823 -0.006 0.000 1.005 97 V HN 0.550 nan 8.190 nan 0.000 0.428 98 H N 2.072 121.104 119.070 -0.063 0.000 2.629 98 H HA 0.296 4.852 4.556 0.001 0.000 0.357 98 H C 0.978 176.223 175.328 -0.140 0.000 1.121 98 H CA 0.771 56.752 56.048 -0.111 0.000 1.406 98 H CB 1.953 31.500 29.762 -0.359 0.000 1.456 98 H HN 0.837 nan 8.280 nan 0.000 0.579 99 G N 2.565 111.452 108.800 0.145 0.000 2.796 99 G HA2 -0.129 3.832 3.960 0.001 0.000 0.210 99 G HA3 -0.129 3.832 3.960 0.001 0.000 0.210 99 G C 1.414 176.361 174.900 0.077 0.000 1.146 99 G CA -0.076 45.077 45.100 0.088 0.000 0.779 99 G HN 0.638 nan 8.290 nan 0.000 0.535 100 F N 1.791 121.799 119.950 0.097 0.000 2.250 100 F HA 0.103 4.631 4.527 0.001 0.000 0.301 100 F C -0.376 175.430 175.800 0.009 0.000 1.077 100 F CA 0.248 58.266 58.000 0.030 0.000 1.348 100 F CB -1.445 37.539 39.000 -0.027 0.000 1.040 100 F HN 0.016 nan 8.300 nan 0.000 0.509 101 P HA 0.227 nan 4.420 nan 0.000 0.242 101 P C 0.357 177.646 177.300 -0.019 0.000 1.197 101 P CA 1.202 64.236 63.100 -0.109 0.000 0.765 101 P CB -0.055 31.491 31.700 -0.257 0.000 0.936 102 G N -1.204 107.599 108.800 0.005 0.000 2.555 102 G HA2 0.063 4.023 3.960 0.001 0.000 0.686 102 G HA3 0.063 4.023 3.960 0.001 0.000 0.686 102 G C 0.739 175.648 174.900 0.015 0.000 1.275 102 G CA -0.485 44.630 45.100 0.025 0.000 0.871 102 G HN 0.084 nan 8.290 nan 0.000 0.603 103 A N -0.442 122.393 122.820 0.024 0.000 1.902 103 A HA 0.068 4.389 4.320 0.001 0.000 0.217 103 A C 1.940 179.531 177.584 0.012 0.000 1.181 103 A CA 2.649 54.699 52.037 0.021 0.000 0.623 103 A CB -0.595 18.420 19.000 0.026 0.000 0.818 103 A HN 0.840 nan 8.150 nan 0.000 0.443 104 D N -0.427 119.979 120.400 0.010 0.000 2.144 104 D HA -0.072 4.568 4.640 0.001 0.000 0.199 104 D C 2.138 178.440 176.300 0.003 0.000 0.984 104 D CA 1.425 55.429 54.000 0.008 0.000 0.834 104 D CB -0.135 40.669 40.800 0.008 0.000 0.955 104 D HN 0.361 nan 8.370 nan 0.000 0.465 105 S N -0.291 115.406 115.700 -0.005 0.000 2.382 105 S HA -0.108 4.362 4.470 0.001 0.000 0.228 105 S C 2.146 176.740 174.600 -0.010 0.000 1.027 105 S CA 0.487 58.678 58.200 -0.014 0.000 0.991 105 S CB -0.129 63.048 63.200 -0.038 0.000 0.823 105 S HN 0.104 nan 8.310 nan 0.000 0.469 106 V N 1.654 121.564 119.914 -0.007 0.000 2.379 106 V HA -0.096 4.025 4.120 0.001 0.000 0.245 106 V C 2.409 178.505 176.094 0.004 0.000 1.044 106 V CA 1.411 63.709 62.300 -0.003 0.000 1.036 106 V CB -0.558 31.265 31.823 -0.001 0.000 0.664 106 V HN 0.356 nan 8.190 nan 0.000 0.453 107 R N 0.247 120.751 120.500 0.007 0.000 2.091 107 R HA -0.181 4.160 4.340 0.001 0.000 0.238 107 R C 2.454 178.764 176.300 0.017 0.000 1.136 107 R CA 1.582 57.688 56.100 0.010 0.000 0.959 107 R CB -0.640 29.666 30.300 0.010 0.000 0.856 107 R HN 0.538 nan 8.270 nan 0.000 0.437 108 A N 0.558 123.388 122.820 0.017 0.000 1.908 108 A HA -0.209 4.111 4.320 0.001 0.000 0.218 108 A C 2.430 180.038 177.584 0.040 0.000 1.181 108 A CA 1.651 53.702 52.037 0.024 0.000 0.627 108 A CB -0.782 18.228 19.000 0.018 0.000 0.818 108 A HN 0.474 nan 8.150 nan 0.000 0.445 109 C N -0.954 118.370 119.300 0.039 0.000 2.453 109 C HA 0.008 4.468 4.460 0.001 0.000 0.277 109 C C 2.594 177.646 174.990 0.103 0.000 1.262 109 C CA 0.867 59.925 59.018 0.067 0.000 1.718 109 C CB -1.529 26.237 27.740 0.043 0.000 2.031 109 C HN 0.629 nan 8.230 nan 0.000 0.480 110 L N 1.462 122.718 121.223 0.057 0.000 2.127 110 L HA -0.160 4.181 4.340 0.001 0.000 0.211 110 L C 2.236 179.129 176.870 0.037 0.000 1.089 110 L CA 1.287 56.149 54.840 0.038 0.000 0.757 110 L CB -0.677 41.384 42.059 0.003 0.000 0.899 110 L HN 0.435 nan 8.230 nan 0.000 0.434 111 N N -0.585 118.140 118.700 0.041 0.000 2.270 111 N HA -0.098 4.643 4.740 0.001 0.000 0.181 111 N C 1.882 177.422 175.510 0.051 0.000 1.016 111 N CA 0.962 54.031 53.050 0.033 0.000 0.870 111 N CB -0.236 38.267 38.487 0.028 0.000 0.979 111 N HN 0.110 nan 8.380 nan 0.000 0.431 112 V N 1.469 121.443 119.914 0.100 0.000 2.358 112 V HA -0.134 3.987 4.120 0.001 0.000 0.246 112 V C 2.394 178.568 176.094 0.133 0.000 1.047 112 V CA 1.652 64.045 62.300 0.155 0.000 1.035 112 V CB -0.895 31.071 31.823 0.237 0.000 0.658 112 V HN 0.258 nan 8.190 nan 0.000 0.452 113 A N -0.439 122.462 122.820 0.135 0.000 1.877 113 A HA -0.211 4.109 4.320 0.001 0.000 0.216 113 A C 2.222 179.712 177.584 -0.156 0.000 1.186 113 A CA 1.698 53.654 52.037 -0.135 0.000 0.620 113 A CB -0.430 18.546 19.000 -0.041 0.000 0.822 113 A HN 0.517 nan 8.150 nan 0.000 0.443 114 E N -0.428 119.732 120.200 -0.067 0.000 2.058 114 E HA -0.239 4.112 4.350 0.001 0.000 0.194 114 E C 2.025 178.587 176.600 -0.063 0.000 0.997 114 E CA 1.522 57.883 56.400 -0.064 0.000 0.801 114 E CB -0.404 29.275 29.700 -0.034 0.000 0.746 114 E HN 0.878 nan 8.360 nan 0.000 0.450 115 E N 0.251 120.429 120.200 -0.037 0.000 2.085 115 E HA -0.155 4.195 4.350 0.001 0.000 0.194 115 E C 1.767 178.338 176.600 -0.049 0.000 0.994 115 E CA 1.127 57.511 56.400 -0.027 0.000 0.801 115 E CB 0.002 29.704 29.700 0.005 0.000 0.743 115 E HN 0.176 nan 8.360 nan 0.000 0.453 116 M N -0.692 118.855 119.600 -0.088 0.000 2.428 116 M HA 0.211 4.691 4.480 0.001 0.000 0.239 116 M C 0.891 177.075 176.300 -0.193 0.000 1.121 116 M CA 0.564 55.789 55.300 -0.125 0.000 1.019 116 M CB 1.180 33.706 32.600 -0.123 0.000 1.485 116 M HN 0.298 nan 8.290 nan 0.000 0.484 117 G N 1.978 110.663 108.800 -0.192 0.000 2.246 117 G HA2 -0.209 3.752 3.960 0.001 0.000 0.273 117 G HA3 -0.209 3.752 3.960 0.001 0.000 0.273 117 G C -0.000 174.740 174.900 -0.266 0.000 1.055 117 G CA -0.007 44.982 45.100 -0.184 0.000 0.851 117 G HN 0.344 nan 8.290 nan 0.000 0.500 118 R N -0.793 119.451 120.500 -0.428 0.000 3.228 118 R HA 0.813 5.153 4.340 0.001 0.000 0.229 118 R C -0.127 175.965 176.300 -0.348 0.000 1.583 118 R CA -0.742 55.037 56.100 -0.535 0.000 1.035 118 R CB 0.508 30.029 30.300 -1.300 0.000 1.696 118 R HN 0.283 nan 8.270 nan 0.000 0.523 119 E N 0.335 120.406 120.200 -0.214 0.000 2.343 119 E HA 0.469 4.820 4.350 0.001 0.000 0.270 119 E C -0.998 175.692 176.600 0.151 0.000 0.895 119 E CA -0.924 55.451 56.400 -0.040 0.000 0.767 119 E CB 2.721 32.412 29.700 -0.015 0.000 1.248 119 E HN 0.105 nan 8.360 nan 0.000 0.440 120 V N 2.225 122.174 119.914 0.059 0.000 2.540 120 V HA 0.432 4.553 4.120 0.001 0.000 0.302 120 V C -0.940 175.130 176.094 -0.040 0.000 1.035 120 V CA -0.672 61.691 62.300 0.104 0.000 0.873 120 V CB 1.089 32.944 31.823 0.053 0.000 0.992 120 V HN 0.485 nan 8.190 nan 0.000 0.428 121 F N 4.484 124.402 119.950 -0.053 0.000 2.444 121 F HA 0.575 5.103 4.527 0.001 0.000 0.342 121 F C -0.145 175.585 175.800 -0.116 0.000 1.121 121 F CA -0.610 57.339 58.000 -0.085 0.000 0.997 121 F CB 1.766 40.746 39.000 -0.032 0.000 1.130 121 F HN 0.305 nan 8.300 nan 0.000 0.454 122 L N 5.687 126.854 121.223 -0.092 0.000 2.265 122 L HA 0.462 4.802 4.340 0.001 0.000 0.288 122 L C -0.905 176.013 176.870 0.080 0.000 1.058 122 L CA -0.612 54.198 54.840 -0.050 0.000 0.809 122 L CB 0.772 42.736 42.059 -0.159 0.000 1.179 122 L HN 0.523 nan 8.230 nan 0.000 0.429 123 L N 5.011 126.280 121.223 0.076 0.000 2.325 123 L HA 0.296 4.636 4.340 0.001 0.000 0.284 123 L C 1.282 178.254 176.870 0.170 0.000 1.089 123 L CA 0.807 55.704 54.840 0.096 0.000 0.836 123 L CB 0.756 42.794 42.059 -0.035 0.000 1.184 123 L HN 0.912 nan 8.230 nan 0.000 0.444 124 T N 1.051 115.721 114.554 0.194 0.000 3.035 124 T HA 0.176 4.526 4.350 0.001 0.000 0.259 124 T C 0.580 175.388 174.700 0.180 0.000 1.078 124 T CA 0.603 62.822 62.100 0.197 0.000 1.132 124 T CB 0.043 69.021 68.868 0.184 0.000 0.900 124 T HN 0.667 nan 8.240 nan 0.000 0.480 125 E N -0.696 119.606 120.200 0.171 0.000 2.409 125 E HA 0.521 4.872 4.350 0.001 0.000 0.280 125 E C -1.974 174.725 176.600 0.165 0.000 1.079 125 E CA -0.867 55.629 56.400 0.160 0.000 0.840 125 E CB 1.614 31.374 29.700 0.100 0.000 1.309 125 E HN 0.290 nan 8.360 nan 0.000 0.447 126 M N 1.163 120.869 119.600 0.177 0.000 2.550 126 M HA 0.325 4.806 4.480 0.001 0.000 0.292 126 M C -0.072 176.301 176.300 0.123 0.000 1.221 126 M CA -0.788 54.644 55.300 0.220 0.000 0.873 126 M CB 2.261 35.111 32.600 0.417 0.000 1.727 126 M HN 0.523 nan 8.290 nan 0.000 0.459 127 S N -1.430 114.349 115.700 0.131 0.000 2.663 127 S HA 0.178 4.648 4.470 0.001 0.000 0.243 127 S C 0.218 174.820 174.600 0.003 0.000 1.009 127 S CA -0.750 57.462 58.200 0.020 0.000 0.988 127 S CB -0.551 62.665 63.200 0.027 0.000 0.896 127 S HN 0.787 nan 8.310 nan 0.000 0.502 128 H N 1.315 120.407 119.070 0.037 0.000 2.745 128 H HA 0.292 4.848 4.556 0.001 0.000 0.373 128 H C -2.611 172.729 175.328 0.020 0.000 1.226 128 H CA -1.630 54.437 56.048 0.031 0.000 1.435 128 H CB -0.785 29.004 29.762 0.044 0.000 1.461 128 H HN 0.063 nan 8.280 nan 0.000 0.616 129 P HA 0.126 nan 4.420 nan 0.000 0.238 129 P C 0.488 177.765 177.300 -0.039 0.000 1.729 129 P CA 0.683 63.769 63.100 -0.023 0.000 1.055 129 P CB -0.504 31.210 31.700 0.024 0.000 1.980 130 G N 0.816 109.519 108.800 -0.163 0.000 4.378 130 G HA2 0.043 4.004 3.960 0.001 0.000 0.214 130 G HA3 0.043 4.004 3.960 0.001 0.000 0.214 130 G C 0.999 175.768 174.900 -0.218 0.000 0.740 130 G CA 0.359 45.393 45.100 -0.111 0.000 0.826 130 G HN 0.396 nan 8.290 nan 0.000 0.549 131 A N 1.502 124.034 122.820 -0.479 0.000 2.121 131 A HA 0.104 4.425 4.320 0.001 0.000 0.218 131 A C 2.027 179.489 177.584 -0.203 0.000 1.154 131 A CA 2.015 53.812 52.037 -0.399 0.000 0.679 131 A CB -0.266 18.418 19.000 -0.527 0.000 0.795 131 A HN 0.513 nan 8.150 nan 0.000 0.458 132 E N 0.263 120.344 120.200 -0.199 0.000 2.347 132 E HA -0.153 4.198 4.350 0.001 0.000 0.196 132 E C 1.692 178.151 176.600 -0.235 0.000 1.008 132 E CA 1.027 57.326 56.400 -0.169 0.000 0.852 132 E CB -0.581 29.035 29.700 -0.142 0.000 0.783 132 E HN 0.699 nan 8.360 nan 0.000 0.505 133 M N -0.653 118.752 119.600 -0.325 0.000 2.099 133 M HA -0.013 4.467 4.480 0.001 0.000 0.262 133 M C 1.174 176.901 176.300 -0.955 0.000 1.067 133 M CA 1.901 56.799 55.300 -0.670 0.000 1.124 133 M CB -0.120 32.015 32.600 -0.775 0.000 1.353 133 M HN 0.091 nan 8.290 nan 0.000 0.410 134 F N -2.332 117.567 119.950 -0.085 0.000 2.671 134 F HA 0.259 4.787 4.527 0.001 0.000 0.303 134 F C 1.754 177.510 175.800 -0.073 0.000 0.935 134 F CA -0.356 57.591 58.000 -0.088 0.000 1.136 134 F CB -0.091 38.827 39.000 -0.136 0.000 0.929 134 F HN -0.136 nan 8.300 nan 0.000 0.659 135 I N 0.652 121.276 120.570 0.090 0.000 2.179 135 I HA -0.289 3.881 4.170 0.001 0.000 0.242 135 I C 2.609 178.760 176.117 0.055 0.000 1.088 135 I CA 1.625 62.972 61.300 0.078 0.000 1.357 135 I CB -0.344 37.709 38.000 0.088 0.000 1.051 135 I HN 0.251 nan 8.210 nan 0.000 0.409 136 Q N 0.810 120.610 119.800 0.000 0.000 2.096 136 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 136 Q C 2.162 178.164 176.000 0.005 0.000 0.982 136 Q CA 1.994 57.792 55.803 -0.009 0.000 0.850 136 Q CB -0.313 28.396 28.738 -0.049 0.000 0.901 136 Q HN 0.588 nan 8.270 nan 0.000 0.422 137 G N -0.532 108.268 108.800 0.001 0.000 2.471 137 G HA2 -0.096 3.865 3.960 0.001 0.000 0.219 137 G HA3 -0.096 3.865 3.960 0.001 0.000 0.219 137 G C 1.179 176.103 174.900 0.040 0.000 1.125 137 G CA 0.671 45.778 45.100 0.011 0.000 0.775 137 G HN 0.451 nan 8.290 nan 0.000 0.548 138 A N 0.315 123.174 122.820 0.065 0.000 2.220 138 A HA 0.663 4.983 4.320 0.001 0.000 0.211 138 A C 2.550 180.188 177.584 0.091 0.000 1.176 138 A CA 1.256 53.346 52.037 0.087 0.000 0.834 138 A CB -0.218 18.854 19.000 0.121 0.000 0.868 138 A HN 0.504 nan 8.150 nan 0.000 0.488 139 A N 1.070 123.938 122.820 0.080 0.000 1.884 139 A HA -0.277 4.044 4.320 0.001 0.000 0.219 139 A C 1.726 179.349 177.584 0.065 0.000 1.197 139 A CA 2.251 54.337 52.037 0.081 0.000 0.637 139 A CB -0.695 18.341 19.000 0.059 0.000 0.827 139 A HN 0.414 nan 8.150 nan 0.000 0.450 140 D N -1.049 119.375 120.400 0.040 0.000 2.144 140 D HA -0.118 4.522 4.640 0.001 0.000 0.199 140 D C 1.939 178.263 176.300 0.039 0.000 0.984 140 D CA 1.384 55.400 54.000 0.025 0.000 0.834 140 D CB -0.327 40.479 40.800 0.009 0.000 0.955 140 D HN 0.707 nan 8.370 nan 0.000 0.465 141 E N -0.093 120.137 120.200 0.050 0.000 2.106 141 E HA -0.105 4.245 4.350 0.001 0.000 0.192 141 E C 2.183 178.829 176.600 0.076 0.000 0.984 141 E CA 0.421 56.855 56.400 0.056 0.000 0.806 141 E CB 0.014 29.749 29.700 0.057 0.000 0.750 141 E HN 0.258 nan 8.360 nan 0.000 0.458 142 I N 0.675 121.303 120.570 0.097 0.000 2.252 142 I HA -0.240 3.930 4.170 0.001 0.000 0.245 142 I C 2.514 178.716 176.117 0.140 0.000 1.102 142 I CA 0.938 62.313 61.300 0.124 0.000 1.385 142 I CB -0.248 37.845 38.000 0.155 0.000 1.064 142 I HN 0.136 nan 8.210 nan 0.000 0.414 143 A N 0.869 123.764 122.820 0.124 0.000 1.902 143 A HA -0.199 4.121 4.320 0.001 0.000 0.217 143 A C 2.380 180.026 177.584 0.104 0.000 1.181 143 A CA 1.455 53.568 52.037 0.126 0.000 0.623 143 A CB -0.540 18.472 19.000 0.020 0.000 0.818 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 R N -1.277 119.261 120.500 0.064 0.000 2.092 144 R HA -0.064 4.277 4.340 0.001 0.000 0.231 144 R C 2.328 178.674 176.300 0.077 0.000 1.119 144 R CA 1.462 57.593 56.100 0.052 0.000 0.970 144 R CB -0.415 29.905 30.300 0.034 0.000 0.864 144 R HN 0.691 nan 8.270 nan 0.000 0.440 145 M N 0.327 119.980 119.600 0.087 0.000 2.108 145 M HA -0.116 4.364 4.480 0.001 0.000 0.261 145 M C 2.064 178.425 176.300 0.102 0.000 1.066 145 M CA 2.154 57.504 55.300 0.083 0.000 1.107 145 M CB -0.375 32.273 32.600 0.080 0.000 1.356 145 M HN 0.255 nan 8.290 nan 0.000 0.406 146 G N -0.275 108.620 108.800 0.159 0.000 2.440 146 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 146 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 146 G C 1.334 176.356 174.900 0.205 0.000 1.154 146 G CA 1.115 46.328 45.100 0.187 0.000 0.767 146 G HN 0.414 nan 8.290 nan 0.000 0.552 147 V N 1.513 121.561 119.914 0.222 0.000 2.332 147 V HA -0.171 3.949 4.120 0.001 0.000 0.248 147 V C 2.355 178.506 176.094 0.094 0.000 1.055 147 V CA 2.179 64.574 62.300 0.158 0.000 1.038 147 V CB -0.366 31.505 31.823 0.081 0.000 0.651 147 V HN 0.319 nan 8.190 nan 0.000 0.450 148 D N -0.374 120.070 120.400 0.073 0.000 2.348 148 D HA 0.013 4.654 4.640 0.001 0.000 0.216 148 D C 1.694 178.018 176.300 0.041 0.000 0.970 148 D CA 0.731 54.760 54.000 0.049 0.000 0.889 148 D CB 0.161 40.986 40.800 0.041 0.000 0.912 148 D HN 0.380 nan 8.370 nan 0.000 0.524 149 L N -0.599 120.650 121.223 0.045 0.000 2.607 149 L HA 0.207 4.548 4.340 0.001 0.000 0.228 149 L C 1.307 178.186 176.870 0.015 0.000 1.123 149 L CA 0.096 54.951 54.840 0.025 0.000 0.890 149 L CB 0.223 42.294 42.059 0.019 0.000 1.103 149 L HN 0.032 nan 8.230 nan 0.000 0.468 150 G N 0.513 109.330 108.800 0.029 0.000 2.143 150 G HA2 -0.252 3.708 3.960 0.001 0.000 0.248 150 G HA3 -0.252 3.708 3.960 0.001 0.000 0.248 150 G C 0.265 175.163 174.900 -0.003 0.000 0.991 150 G CA 0.096 45.207 45.100 0.018 0.000 0.689 150 G HN 0.113 nan 8.290 nan 0.000 0.522 151 V N 0.739 120.645 119.914 -0.014 0.000 2.585 151 V HA 0.278 4.398 4.120 0.001 0.000 0.296 151 V C 1.288 177.330 176.094 -0.087 0.000 1.035 151 V CA 0.555 62.768 62.300 -0.145 0.000 1.084 151 V CB 1.451 33.078 31.823 -0.326 0.000 0.953 151 V HN 0.255 nan 8.190 nan 0.000 0.483 152 K N 2.360 122.667 120.400 -0.155 0.000 2.380 152 K HA 0.269 4.589 4.320 0.001 0.000 0.198 152 K C 0.031 176.598 176.600 -0.055 0.000 1.070 152 K CA 0.110 56.391 56.287 -0.009 0.000 1.040 152 K CB 0.394 32.873 32.500 -0.035 0.000 0.903 152 K HN 0.565 nan 8.250 nan 0.000 0.549 153 N N 0.779 119.223 118.700 -0.427 0.000 2.354 153 N HA 0.272 5.013 4.740 0.001 0.000 0.287 153 N C -1.143 173.974 175.510 -0.654 0.000 1.016 153 N CA -0.346 52.340 53.050 -0.607 0.000 0.871 153 N CB 1.360 38.966 38.487 -1.469 0.000 1.299 153 N HN -0.125 nan 8.380 nan 0.000 0.482 154 Y N -0.298 119.977 120.300 -0.040 0.000 2.536 154 Y HA 0.511 5.061 4.550 0.001 0.000 0.347 154 Y C 0.052 176.106 175.900 0.257 0.000 1.000 154 Y CA -0.945 57.223 58.100 0.113 0.000 1.051 154 Y CB 1.706 40.198 38.460 0.054 0.000 1.259 154 Y HN 0.081 nan 8.280 nan 0.000 0.468 155 V N 1.827 121.951 119.914 0.350 0.000 2.448 155 V HA 0.785 4.906 4.120 0.001 0.000 0.295 155 V C 0.207 176.401 176.094 0.167 0.000 1.025 155 V CA -0.725 61.710 62.300 0.225 0.000 0.859 155 V CB 1.417 33.323 31.823 0.138 0.000 0.988 155 V HN 0.947 nan 8.190 nan 0.000 0.431 156 G N 4.765 113.633 108.800 0.114 0.000 2.491 156 G HA2 0.764 4.724 3.960 0.001 0.000 0.327 156 G HA3 0.764 4.724 3.960 0.001 0.000 0.327 156 G C -2.791 172.149 174.900 0.068 0.000 1.189 156 G CA -1.501 43.650 45.100 0.084 0.000 0.956 156 G HN 0.543 nan 8.290 nan 0.000 0.491 157 P HA 0.201 nan 4.420 nan 0.000 0.276 157 P C -0.100 177.226 177.300 0.043 0.000 1.261 157 P CA -0.300 62.837 63.100 0.062 0.000 0.800 157 P CB 1.416 33.152 31.700 0.061 0.000 1.066 158 S N -0.021 115.707 115.700 0.047 0.000 2.430 158 S HA 0.361 4.831 4.470 0.001 0.000 0.282 158 S C -0.037 174.577 174.600 0.023 0.000 1.186 158 S CA 0.279 58.499 58.200 0.033 0.000 1.060 158 S CB -1.268 61.955 63.200 0.038 0.000 0.966 158 S HN 0.681 nan 8.310 nan 0.000 0.501 159 T N 3.688 118.250 114.554 0.014 0.000 2.665 159 T HA 0.420 4.771 4.350 0.001 0.000 0.303 159 T C -1.236 173.462 174.700 -0.002 0.000 1.334 159 T CA -0.860 61.240 62.100 0.001 0.000 1.011 159 T CB 0.729 69.590 68.868 -0.011 0.000 1.573 159 T HN 0.681 nan 8.240 nan 0.000 0.492 160 R N 1.736 122.227 120.500 -0.014 0.000 2.570 160 R HA 0.230 4.570 4.340 0.001 0.000 0.277 160 R C -1.784 174.501 176.300 -0.024 0.000 1.039 160 R CA -0.948 55.145 56.100 -0.011 0.000 1.065 160 R CB 0.197 30.484 30.300 -0.022 0.000 0.964 160 R HN 0.383 nan 8.270 nan 0.000 0.428 161 P HA -0.200 nan 4.420 nan 0.000 0.216 161 P C 0.265 177.440 177.300 -0.210 0.000 1.150 161 P CA 1.231 64.368 63.100 0.062 0.000 0.843 161 P CB 0.278 32.129 31.700 0.252 0.000 0.787 162 E N -0.567 119.543 120.200 -0.150 0.000 2.118 162 E HA -0.179 4.171 4.350 0.001 0.000 0.195 162 E C 2.009 178.406 176.600 -0.337 0.000 0.992 162 E CA 1.090 57.336 56.400 -0.256 0.000 0.804 162 E CB -0.657 28.979 29.700 -0.108 0.000 0.741 162 E HN 0.272 nan 8.360 nan 0.000 0.458 163 R N 0.093 120.454 120.500 -0.231 0.000 2.115 163 R HA 0.013 4.353 4.340 0.001 0.000 0.230 163 R C 2.199 178.351 176.300 -0.247 0.000 1.111 163 R CA 0.821 56.807 56.100 -0.191 0.000 0.976 163 R CB -0.311 29.923 30.300 -0.109 0.000 0.870 163 R HN 0.242 nan 8.270 nan 0.000 0.445 164 L N 0.183 121.213 121.223 -0.322 0.000 2.376 164 L HA -0.093 4.247 4.340 0.001 0.000 0.219 164 L C 2.473 179.062 176.870 -0.469 0.000 1.133 164 L CA 0.554 55.220 54.840 -0.291 0.000 0.816 164 L CB -0.309 41.661 42.059 -0.148 0.000 0.933 164 L HN 0.171 nan 8.230 nan 0.000 0.449 165 S N 0.319 115.498 115.700 -0.867 0.000 2.368 165 S HA -0.224 4.246 4.470 0.001 0.000 0.225 165 S C 2.159 176.594 174.600 -0.275 0.000 1.030 165 S CA 1.498 59.240 58.200 -0.764 0.000 0.999 165 S CB -0.038 62.702 63.200 -0.767 0.000 0.844 165 S HN 0.345 nan 8.310 nan 0.000 0.459 166 R N 1.089 121.449 120.500 -0.232 0.000 2.075 166 R HA 0.048 4.389 4.340 0.001 0.000 0.232 166 R C 2.116 178.349 176.300 -0.112 0.000 1.126 166 R CA 1.600 57.620 56.100 -0.133 0.000 0.963 166 R CB -1.296 28.936 30.300 -0.113 0.000 0.858 166 R HN 0.455 nan 8.270 nan 0.000 0.435 167 L N 0.695 121.843 121.223 -0.124 0.000 2.046 167 L HA -0.051 4.289 4.340 0.001 0.000 0.208 167 L C 2.301 179.095 176.870 -0.127 0.000 1.077 167 L CA 2.075 56.848 54.840 -0.112 0.000 0.747 167 L CB -0.744 41.260 42.059 -0.091 0.000 0.896 167 L HN 0.198 nan 8.230 nan 0.000 0.432 168 R N 0.306 120.751 120.500 -0.092 0.000 2.096 168 R HA -0.149 4.192 4.340 0.001 0.000 0.235 168 R C 2.070 178.340 176.300 -0.050 0.000 1.127 168 R CA 1.907 57.979 56.100 -0.047 0.000 0.968 168 R CB -0.497 29.843 30.300 0.067 0.000 0.861 168 R HN 0.610 nan 8.270 nan 0.000 0.440 169 E N -0.320 119.852 120.200 -0.047 0.000 2.153 169 E HA -0.148 4.202 4.350 0.001 0.000 0.194 169 E C 1.991 178.559 176.600 -0.054 0.000 0.988 169 E CA 1.458 57.837 56.400 -0.035 0.000 0.811 169 E CB -0.150 29.531 29.700 -0.033 0.000 0.746 169 E HN 0.389 nan 8.360 nan 0.000 0.466 170 I N 1.420 121.941 120.570 -0.082 0.000 2.233 170 I HA -0.192 3.979 4.170 0.001 0.000 0.243 170 I C 2.556 178.595 176.117 -0.130 0.000 1.093 170 I CA 0.925 62.171 61.300 -0.091 0.000 1.380 170 I CB -0.217 37.726 38.000 -0.095 0.000 1.067 170 I HN 0.161 nan 8.210 nan 0.000 0.413 171 I N -1.044 119.392 120.570 -0.222 0.000 3.251 171 I HA 0.310 4.481 4.170 0.001 0.000 0.277 171 I C 1.005 177.039 176.117 -0.139 0.000 1.268 171 I CA 0.414 61.529 61.300 -0.308 0.000 1.449 171 I CB -0.840 36.729 38.000 -0.718 0.000 1.083 171 I HN 0.256 nan 8.210 nan 0.000 0.464 172 G N 1.609 110.360 108.800 -0.083 0.000 2.746 172 G HA2 -0.197 3.763 3.960 0.001 0.000 0.685 172 G HA3 -0.197 3.763 3.960 0.001 0.000 0.685 172 G C 0.023 174.919 174.900 -0.007 0.000 1.350 172 G CA -0.057 45.026 45.100 -0.028 0.000 0.837 172 G HN 0.258 nan 8.290 nan 0.000 0.564 173 Q N -0.254 119.554 119.800 0.012 0.000 2.230 173 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 173 Q C 1.937 177.963 176.000 0.044 0.000 0.963 173 Q CA 1.814 57.633 55.803 0.027 0.000 0.866 173 Q CB -0.034 28.719 28.738 0.024 0.000 0.931 173 Q HN 0.721 nan 8.270 nan 0.000 0.452 174 D N 0.534 120.961 120.400 0.046 0.000 2.277 174 D HA 0.004 4.645 4.640 0.001 0.000 0.208 174 D C 0.310 176.670 176.300 0.100 0.000 0.962 174 D CA 0.234 54.272 54.000 0.064 0.000 0.865 174 D CB 0.275 41.104 40.800 0.048 0.000 0.939 174 D HN 0.003 nan 8.370 nan 0.000 0.510 175 S N 0.368 116.131 115.700 0.104 0.000 2.579 175 S HA 0.099 4.569 4.470 0.001 0.000 0.275 175 S C -0.142 174.596 174.600 0.230 0.000 1.345 175 S CA -0.418 57.888 58.200 0.177 0.000 1.031 175 S CB 0.644 63.946 63.200 0.168 0.000 0.892 175 S HN 0.069 nan 8.310 nan 0.000 0.529 176 F N 2.805 122.811 119.950 0.094 0.000 2.410 176 F HA 0.613 5.140 4.527 0.001 0.000 0.349 176 F C -0.663 175.239 175.800 0.170 0.000 1.117 176 F CA -1.041 57.012 58.000 0.089 0.000 1.104 176 F CB 0.729 39.744 39.000 0.026 0.000 1.122 176 F HN 0.339 nan 8.300 nan 0.000 0.483 177 L N 8.592 129.612 121.223 -0.338 0.000 2.385 177 L HA 0.679 5.019 4.340 0.001 0.000 0.273 177 L C -1.176 175.516 176.870 -0.297 0.000 0.990 177 L CA -0.690 54.059 54.840 -0.151 0.000 0.821 177 L CB 1.512 43.544 42.059 -0.046 0.000 1.279 177 L HN 0.580 nan 8.230 nan 0.000 0.412 178 I N 1.776 122.306 120.570 -0.066 0.000 2.785 178 I HA 0.979 5.149 4.170 0.001 0.000 0.302 178 I C -0.720 175.400 176.117 0.005 0.000 1.069 178 I CA -0.440 60.820 61.300 -0.067 0.000 1.045 178 I CB 2.289 40.278 38.000 -0.019 0.000 1.236 178 I HN 0.734 nan 8.210 nan 0.000 0.429 179 S N 2.682 118.378 115.700 -0.007 0.000 2.567 179 S HA 0.641 5.111 4.470 0.001 0.000 0.270 179 S C -3.245 171.359 174.600 0.005 0.000 1.152 179 S CA -1.195 57.013 58.200 0.013 0.000 0.835 179 S CB 1.481 64.697 63.200 0.027 0.000 1.115 179 S HN 0.540 nan 8.310 nan 0.000 0.459 180 P HA 0.392 nan 4.420 nan 0.000 0.268 180 P C 0.276 177.582 177.300 0.009 0.000 1.205 180 P CA 0.225 63.329 63.100 0.007 0.000 0.771 180 P CB 0.340 32.049 31.700 0.015 0.000 0.858 191 E N 1.322 121.521 120.200 -0.002 0.000 2.077 191 E HA -0.096 4.254 4.350 0.001 0.000 0.193 191 E C 2.515 179.145 176.600 0.051 0.000 0.989 191 E CA 1.707 58.117 56.400 0.016 0.000 0.800 191 E CB -0.433 29.306 29.700 0.064 0.000 0.746 191 E HN 0.387 nan 8.360 nan 0.000 0.452 192 T N 1.868 116.468 114.554 0.075 0.000 2.720 192 T HA -0.122 4.229 4.350 0.001 0.000 0.268 192 T C 1.899 176.639 174.700 0.067 0.000 1.037 192 T CA 0.777 62.948 62.100 0.119 0.000 1.144 192 T CB -0.184 68.724 68.868 0.067 0.000 0.864 192 T HN 0.130 nan 8.240 nan 0.000 0.444 193 L N 0.451 121.667 121.223 -0.012 0.000 2.622 193 L HA 0.098 4.439 4.340 0.001 0.000 0.233 193 L C 2.522 179.306 176.870 -0.144 0.000 1.156 193 L CA 0.462 55.270 54.840 -0.053 0.000 0.866 193 L CB -0.309 41.725 42.059 -0.042 0.000 0.980 193 L HN 0.114 nan 8.230 nan 0.000 0.448 194 R N -0.771 119.561 120.500 -0.280 0.000 2.193 194 R HA -0.018 4.322 4.340 0.001 0.000 0.213 194 R C 1.382 177.178 176.300 -0.839 0.000 1.055 194 R CA 1.198 56.932 56.100 -0.610 0.000 0.995 194 R CB 0.211 29.986 30.300 -0.874 0.000 0.893 194 R HN 0.258 nan 8.270 nan 0.000 0.459 195 F N -1.571 118.362 119.950 -0.028 0.000 2.640 195 F HA 0.416 4.943 4.527 0.001 0.000 0.285 195 F C 0.748 176.516 175.800 -0.054 0.000 1.031 195 F CA -0.485 57.493 58.000 -0.036 0.000 1.240 195 F CB 0.063 39.042 39.000 -0.034 0.000 1.011 195 F HN -0.139 nan 8.300 nan 0.000 0.656 196 A N 0.707 123.587 122.820 0.100 0.000 2.327 196 A HA 0.245 4.565 4.320 0.001 0.000 0.283 196 A C 0.662 178.196 177.584 -0.084 0.000 1.127 196 A CA -0.368 51.663 52.037 -0.010 0.000 0.810 196 A CB 0.181 19.178 19.000 -0.005 0.000 1.066 196 A HN 0.267 nan 8.150 nan 0.000 0.492 197 D N 0.613 120.887 120.400 -0.210 0.000 2.224 197 D HA 0.175 4.815 4.640 0.001 0.000 0.205 197 D C 0.683 176.906 176.300 -0.129 0.000 0.965 197 D CA 1.785 55.663 54.000 -0.204 0.000 0.852 197 D CB 0.271 40.805 40.800 -0.444 0.000 0.947 197 D HN 0.670 nan 8.370 nan 0.000 0.494 198 A N 0.495 123.213 122.820 -0.171 0.000 2.572 198 A HA 0.596 4.917 4.320 0.001 0.000 0.295 198 A C -0.857 176.703 177.584 -0.040 0.000 1.072 198 A CA -0.809 51.202 52.037 -0.044 0.000 0.691 198 A CB 1.295 20.320 19.000 0.041 0.000 1.291 198 A HN 0.106 nan 8.150 nan 0.000 0.404 199 I N -0.842 119.722 120.570 -0.010 0.000 2.562 199 I HA 0.750 4.921 4.170 0.001 0.000 0.301 199 I C -0.837 175.276 176.117 -0.008 0.000 1.003 199 I CA -0.868 60.427 61.300 -0.009 0.000 1.127 199 I CB 1.614 39.611 38.000 -0.004 0.000 1.304 199 I HN 0.458 nan 8.210 nan 0.000 0.446 200 I N 5.493 126.056 120.570 -0.012 0.000 2.336 200 I HA 0.495 4.665 4.170 0.001 0.000 0.292 200 I C -0.646 175.464 176.117 -0.010 0.000 0.991 200 I CA -0.861 60.431 61.300 -0.015 0.000 1.227 200 I CB 1.778 39.763 38.000 -0.025 0.000 1.366 200 I HN 0.344 nan 8.210 nan 0.000 0.466 201 V N 5.261 125.170 119.914 -0.008 0.000 2.638 201 V HA 0.626 4.747 4.120 0.001 0.000 0.306 201 V C 0.453 176.541 176.094 -0.009 0.000 1.052 201 V CA -0.288 61.999 62.300 -0.021 0.000 0.885 201 V CB 1.512 33.315 31.823 -0.033 0.000 0.999 201 V HN 0.970 nan 8.190 nan 0.000 0.424 202 G N 2.767 111.541 108.800 -0.044 0.000 2.487 202 G HA2 0.144 4.104 3.960 0.001 0.000 0.212 202 G HA3 0.144 4.104 3.960 0.001 0.000 0.212 202 G C 1.046 175.612 174.900 -0.556 0.000 1.988 202 G CA -0.146 44.933 45.100 -0.035 0.000 0.724 202 G HN 0.532 nan 8.290 nan 0.000 0.755 203 R N 0.633 120.636 120.500 -0.828 0.000 2.119 203 R HA -0.115 4.226 4.340 0.001 0.000 0.246 203 R C 2.847 178.806 176.300 -0.568 0.000 1.146 203 R CA 1.848 57.315 56.100 -1.056 0.000 0.962 203 R CB -0.496 29.512 30.300 -0.486 0.000 0.863 203 R HN 0.316 nan 8.270 nan 0.000 0.442 204 S N 0.309 115.820 115.700 -0.315 0.000 2.420 204 S HA -0.134 4.336 4.470 0.001 0.000 0.237 204 S C 1.829 176.328 174.600 -0.168 0.000 1.023 204 S CA 1.192 59.279 58.200 -0.189 0.000 0.991 204 S CB -0.124 63.000 63.200 -0.127 0.000 0.792 204 S HN 0.261 nan 8.310 nan 0.000 0.488 205 I N -0.173 120.283 120.570 -0.190 0.000 2.685 205 I HA -0.026 4.144 4.170 0.001 0.000 0.251 205 I C 2.122 178.218 176.117 -0.035 0.000 1.102 205 I CA 0.602 61.847 61.300 -0.092 0.000 1.442 205 I CB -0.361 37.618 38.000 -0.035 0.000 1.194 205 I HN 0.365 nan 8.210 nan 0.000 0.448 206 Y N 0.745 121.040 120.300 -0.007 0.000 2.571 206 Y HA 0.161 4.712 4.550 0.001 0.000 0.294 206 Y C 1.667 177.568 175.900 0.003 0.000 1.141 206 Y CA 0.634 58.734 58.100 0.000 0.000 1.308 206 Y CB -0.931 37.534 38.460 0.007 0.000 1.002 206 Y HN 0.056 nan 8.280 nan 0.000 0.551 207 L N 0.482 121.707 121.223 0.004 0.000 2.616 207 L HA 0.447 4.788 4.340 0.001 0.000 0.229 207 L C 1.306 178.185 176.870 0.015 0.000 1.110 207 L CA -0.137 54.738 54.840 0.058 0.000 0.884 207 L CB -0.264 41.778 42.059 -0.029 0.000 1.115 207 L HN 0.260 nan 8.230 nan 0.000 0.481 208 A N 0.192 123.006 122.820 -0.010 0.000 2.445 208 A HA -0.054 4.266 4.320 0.001 0.000 0.242 208 A C 0.917 178.508 177.584 0.012 0.000 1.075 208 A CA 0.024 52.054 52.037 -0.011 0.000 0.777 208 A CB 0.338 19.322 19.000 -0.027 0.000 1.013 208 A HN 0.248 nan 8.150 nan 0.000 0.493 209 D N 0.506 120.910 120.400 0.007 0.000 2.178 209 D HA -0.104 4.537 4.640 0.001 0.000 0.202 209 D C 0.308 176.617 176.300 0.014 0.000 0.974 209 D CA 1.288 55.296 54.000 0.013 0.000 0.841 209 D CB 0.161 40.967 40.800 0.009 0.000 0.953 209 D HN 0.465 nan 8.370 nan 0.000 0.478 210 N N -0.712 117.991 118.700 0.006 0.000 2.776 210 N HA 0.198 4.938 4.740 0.001 0.000 0.245 210 N C -2.233 173.277 175.510 0.001 0.000 1.121 210 N CA -1.771 51.283 53.050 0.008 0.000 0.852 210 N CB 1.521 40.010 38.487 0.003 0.000 1.142 210 N HN -0.095 nan 8.380 nan 0.000 0.514 211 P HA -0.083 nan 4.420 nan 0.000 0.215 211 P C 1.064 178.362 177.300 -0.004 0.000 1.153 211 P CA 1.207 64.314 63.100 0.010 0.000 0.853 211 P CB 0.376 32.098 31.700 0.036 0.000 0.788 212 A N 0.168 123.007 122.820 0.031 0.000 1.865 212 A HA -0.180 4.141 4.320 0.001 0.000 0.217 212 A C 2.360 179.886 177.584 -0.097 0.000 1.191 212 A CA 2.412 54.487 52.037 0.063 0.000 0.623 212 A CB -1.685 17.418 19.000 0.171 0.000 0.826 212 A HN 0.200 nan 8.150 nan 0.000 0.444 213 A N -0.365 122.420 122.820 -0.058 0.000 1.933 213 A HA 0.161 4.481 4.320 0.001 0.000 0.218 213 A C 2.490 179.991 177.584 -0.138 0.000 1.175 213 A CA 2.129 54.110 52.037 -0.094 0.000 0.628 213 A CB -0.974 18.000 19.000 -0.042 0.000 0.814 213 A HN 1.071 nan 8.150 nan 0.000 0.444 214 A N -0.031 122.723 122.820 -0.111 0.000 1.858 214 A HA 0.149 4.469 4.320 0.001 0.000 0.216 214 A C 2.545 180.035 177.584 -0.157 0.000 1.190 214 A CA 2.215 54.186 52.037 -0.109 0.000 0.617 214 A CB -1.137 17.815 19.000 -0.080 0.000 0.827 214 A HN 1.057 nan 8.150 nan 0.000 0.443 215 A N -0.131 122.569 122.820 -0.199 0.000 1.877 215 A HA 0.136 4.456 4.320 0.001 0.000 0.216 215 A C 2.539 179.872 177.584 -0.420 0.000 1.186 215 A CA 2.308 54.194 52.037 -0.251 0.000 0.620 215 A CB -1.177 17.698 19.000 -0.207 0.000 0.822 215 A HN 1.166 nan 8.150 nan 0.000 0.443 216 A N -0.592 121.793 122.820 -0.724 0.000 1.940 216 A HA 0.056 4.377 4.320 0.001 0.000 0.219 216 A C 2.368 179.783 177.584 -0.283 0.000 1.176 216 A CA 2.073 53.689 52.037 -0.702 0.000 0.631 216 A CB -1.324 17.281 19.000 -0.659 0.000 0.814 216 A HN 0.763 nan 8.150 nan 0.000 0.446 217 G N -0.250 108.426 108.800 -0.207 0.000 2.403 217 G HA2 -0.111 3.849 3.960 0.001 0.000 0.216 217 G HA3 -0.111 3.849 3.960 0.001 0.000 0.216 217 G C 1.515 176.359 174.900 -0.095 0.000 1.154 217 G CA 0.979 46.008 45.100 -0.118 0.000 0.784 217 G HN 0.480 nan 8.290 nan 0.000 0.538 218 I N 0.460 120.966 120.570 -0.106 0.000 2.179 218 I HA -0.127 4.043 4.170 0.001 0.000 0.242 218 I C 2.607 178.689 176.117 -0.058 0.000 1.088 218 I CA 0.869 62.125 61.300 -0.074 0.000 1.357 218 I CB -0.170 37.787 38.000 -0.072 0.000 1.051 218 I HN 0.125 nan 8.210 nan 0.000 0.409 219 I N 0.509 121.035 120.570 -0.073 0.000 2.286 219 I HA -0.263 3.907 4.170 0.001 0.000 0.248 219 I C 2.364 178.469 176.117 -0.021 0.000 1.115 219 I CA 1.367 62.648 61.300 -0.033 0.000 1.392 219 I CB -0.353 37.638 38.000 -0.015 0.000 1.065 219 I HN 0.228 nan 8.210 nan 0.000 0.418 220 E N 0.321 120.499 120.200 -0.037 0.000 2.204 220 E HA -0.132 4.219 4.350 0.001 0.000 0.195 220 E C 1.185 177.775 176.600 -0.018 0.000 0.990 220 E CA 0.804 57.191 56.400 -0.021 0.000 0.821 220 E CB -0.031 29.652 29.700 -0.028 0.000 0.750 220 E HN 0.316 nan 8.360 nan 0.000 0.477 221 S N 0.999 116.684 115.700 -0.025 0.000 3.593 221 S HA 0.123 4.594 4.470 0.001 0.000 0.224 221 S C 0.116 174.707 174.600 -0.016 0.000 1.333 221 S CA 0.430 58.618 58.200 -0.021 0.000 1.164 221 S CB -0.503 62.682 63.200 -0.024 0.000 1.281 221 S HN 0.142 nan 8.310 nan 0.000 0.457 222 I N 0.000 120.563 120.570 -0.011 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 222 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494