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 1km4_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FAVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG 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 0.000 176.159 176.094 0.108 0.000 1.182 11 V CA 0.000 62.391 62.300 0.151 0.000 1.235 11 V CB 0.000 31.876 31.823 0.088 0.000 1.184 12 M N 2.705 122.354 119.600 0.082 0.000 2.327 12 M HA 0.163 4.643 4.480 0.001 0.000 0.353 12 M C 0.914 177.262 176.300 0.080 0.000 1.539 12 M CA 0.925 56.267 55.300 0.070 0.000 1.039 12 M CB -0.146 32.489 32.600 0.058 0.000 1.967 12 M HN 0.596 nan 8.290 nan 0.000 0.459 13 N N 3.530 122.275 118.700 0.075 0.000 2.778 13 N HA -0.238 4.503 4.740 0.001 0.000 0.249 13 N C -0.448 175.100 175.510 0.065 0.000 1.069 13 N CA 1.461 54.555 53.050 0.073 0.000 0.831 13 N CB -0.948 37.596 38.487 0.095 0.000 1.142 13 N HN 0.906 nan 8.380 nan 0.000 0.573 14 R N -2.366 118.181 120.500 0.078 0.000 3.758 14 R HA -0.212 4.128 4.340 0.001 0.000 0.299 14 R C -0.384 175.951 176.300 0.058 0.000 1.182 14 R CA 1.060 57.207 56.100 0.077 0.000 0.809 14 R CB -1.543 28.789 30.300 0.053 0.000 1.249 14 R HN 0.299 nan 8.270 nan 0.000 0.497 15 L N 0.856 122.117 121.223 0.063 0.000 2.349 15 L HA 0.564 4.905 4.340 0.001 0.000 0.278 15 L C -0.548 176.354 176.870 0.053 0.000 0.996 15 L CA -0.610 54.258 54.840 0.047 0.000 0.825 15 L CB 1.596 43.681 42.059 0.042 0.000 1.243 15 L HN 0.087 nan 8.230 nan 0.000 0.412 16 I N 5.500 126.092 120.570 0.037 0.000 2.378 16 I HA 0.315 4.485 4.170 0.001 0.000 0.291 16 I C -0.746 175.385 176.117 0.024 0.000 0.992 16 I CA -0.880 60.438 61.300 0.029 0.000 1.154 16 I CB 1.858 39.862 38.000 0.008 0.000 1.315 16 I HN 0.487 nan 8.210 nan 0.000 0.448 17 L N 7.160 128.403 121.223 0.033 0.000 2.319 17 L HA 0.540 4.880 4.340 0.001 0.000 0.280 17 L C 0.246 177.146 176.870 0.050 0.000 1.099 17 L CA 0.150 55.020 54.840 0.049 0.000 0.828 17 L CB 0.954 43.045 42.059 0.054 0.000 1.150 17 L HN 0.685 nan 8.230 nan 0.000 0.442 18 A N 6.261 129.130 122.820 0.082 0.000 2.316 18 A HA 0.481 4.802 4.320 0.001 0.000 0.311 18 A C -0.089 177.576 177.584 0.135 0.000 1.339 18 A CA -0.511 51.575 52.037 0.083 0.000 0.960 18 A CB -0.188 18.872 19.000 0.101 0.000 1.152 18 A HN 0.755 nan 8.150 nan 0.000 0.547 19 M N 3.267 122.876 119.600 0.014 0.000 2.664 19 M HA 0.272 4.753 4.480 0.001 0.000 0.332 19 M C -0.757 175.419 176.300 -0.207 0.000 1.354 19 M CA -0.828 54.420 55.300 -0.086 0.000 1.399 19 M CB -0.300 32.282 32.600 -0.029 0.000 1.224 19 M HN 0.514 nan 8.290 nan 0.000 0.479 20 D N 3.681 123.851 120.400 -0.383 0.000 2.424 20 D HA 0.177 4.817 4.640 0.001 0.000 0.220 20 D C 0.142 176.176 176.300 -0.443 0.000 1.150 20 D CA 0.145 53.963 54.000 -0.304 0.000 0.831 20 D CB 0.178 40.957 40.800 -0.035 0.000 0.981 20 D HN 0.479 nan 8.370 nan 0.000 0.500 21 L N 0.269 121.126 121.223 -0.609 0.000 2.473 21 L HA 0.181 4.521 4.340 0.001 0.000 0.268 21 L C 1.600 178.375 176.870 -0.158 0.000 1.215 21 L CA 0.125 54.751 54.840 -0.357 0.000 0.823 21 L CB 0.717 42.610 42.059 -0.276 0.000 1.099 21 L HN -0.204 nan 8.230 nan 0.000 0.483 22 M N 1.586 121.139 119.600 -0.080 0.000 2.404 22 M HA 0.134 4.614 4.480 0.001 0.000 0.271 22 M C -0.541 175.752 176.300 -0.011 0.000 1.128 22 M CA -0.067 55.211 55.300 -0.037 0.000 0.982 22 M CB -0.084 32.504 32.600 -0.020 0.000 1.445 22 M HN 0.678 nan 8.290 nan 0.000 0.495 23 N N -1.075 117.624 118.700 -0.001 0.000 2.225 23 N HA 0.310 5.050 4.740 0.001 0.000 0.298 23 N C 0.152 175.692 175.510 0.050 0.000 1.076 23 N CA -0.931 52.133 53.050 0.023 0.000 0.792 23 N CB 1.247 39.747 38.487 0.022 0.000 1.498 23 N HN -0.057 nan 8.380 nan 0.000 0.474 24 R N 0.980 121.522 120.500 0.070 0.000 2.091 24 R HA -0.181 4.160 4.340 0.001 0.000 0.238 24 R C 0.224 176.594 176.300 0.117 0.000 1.136 24 R CA 1.989 58.160 56.100 0.119 0.000 0.959 24 R CB -0.293 30.071 30.300 0.107 0.000 0.856 24 R HN 0.695 nan 8.270 nan 0.000 0.437 25 D N 0.500 120.945 120.400 0.075 0.000 2.097 25 D HA -0.147 4.493 4.640 0.001 0.000 0.195 25 D C 1.455 177.795 176.300 0.066 0.000 0.989 25 D CA 1.317 55.355 54.000 0.064 0.000 0.827 25 D CB -0.346 40.480 40.800 0.044 0.000 0.966 25 D HN 0.310 nan 8.370 nan 0.000 0.456 26 D N 0.457 120.892 120.400 0.058 0.000 2.144 26 D HA -0.048 4.592 4.640 0.001 0.000 0.200 26 D C 2.024 178.362 176.300 0.064 0.000 0.978 26 D CA 1.009 55.040 54.000 0.051 0.000 0.833 26 D CB -0.238 40.583 40.800 0.035 0.000 0.961 26 D HN 0.118 nan 8.370 nan 0.000 0.470 27 A N 0.862 123.739 122.820 0.095 0.000 1.902 27 A HA -0.114 4.206 4.320 0.001 0.000 0.217 27 A C 2.383 180.094 177.584 0.210 0.000 1.181 27 A CA 0.897 53.036 52.037 0.171 0.000 0.623 27 A CB -0.772 18.382 19.000 0.257 0.000 0.818 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 L N -1.148 120.182 121.223 0.178 0.000 2.093 28 L HA -0.150 4.190 4.340 0.001 0.000 0.208 28 L C 2.783 179.701 176.870 0.080 0.000 1.085 28 L CA 1.571 56.476 54.840 0.107 0.000 0.755 28 L CB -0.468 41.652 42.059 0.102 0.000 0.904 28 L HN 0.464 nan 8.230 nan 0.000 0.435 29 R N 0.157 120.695 120.500 0.064 0.000 2.070 29 R HA -0.149 4.191 4.340 0.001 0.000 0.233 29 R C 2.213 178.522 176.300 0.015 0.000 1.137 29 R CA 1.791 57.918 56.100 0.044 0.000 0.945 29 R CB -0.234 30.092 30.300 0.044 0.000 0.845 29 R HN 0.144 nan 8.270 nan 0.000 0.430 30 V N 0.550 120.474 119.914 0.016 0.000 2.358 30 V HA -0.206 3.915 4.120 0.001 0.000 0.246 30 V C 2.270 178.323 176.094 -0.068 0.000 1.047 30 V CA 2.268 64.574 62.300 0.010 0.000 1.035 30 V CB -0.559 31.299 31.823 0.058 0.000 0.658 30 V HN 0.490 nan 8.190 nan 0.000 0.452 31 T N 0.427 114.879 114.554 -0.171 0.000 2.746 31 T HA -0.126 4.224 4.350 0.001 0.000 0.267 31 T C 1.909 176.232 174.700 -0.629 0.000 1.039 31 T CA 1.565 63.394 62.100 -0.453 0.000 1.142 31 T CB -0.631 67.787 68.868 -0.749 0.000 0.866 31 T HN 0.618 nan 8.240 nan 0.000 0.444 32 G N 1.078 109.613 108.800 -0.442 0.000 2.408 32 G HA2 -0.162 3.798 3.960 0.001 0.000 0.217 32 G HA3 -0.162 3.798 3.960 0.001 0.000 0.217 32 G C 1.435 176.302 174.900 -0.056 0.000 1.150 32 G CA 0.496 45.524 45.100 -0.119 0.000 0.776 32 G HN 0.505 nan 8.290 nan 0.000 0.542 33 E N -0.233 119.946 120.200 -0.036 0.000 2.204 33 E HA -0.062 4.289 4.350 0.001 0.000 0.194 33 E C 2.411 179.044 176.600 0.056 0.000 0.989 33 E CA 1.202 57.614 56.400 0.019 0.000 0.824 33 E CB 0.042 29.763 29.700 0.034 0.000 0.756 33 E HN 0.496 nan 8.360 nan 0.000 0.477 34 V N -1.439 118.494 119.914 0.031 0.000 3.483 34 V HA 0.252 4.372 4.120 0.001 0.000 0.301 34 V C 1.663 177.805 176.094 0.080 0.000 1.389 34 V CA -0.097 62.294 62.300 0.152 0.000 1.101 34 V CB 0.437 32.333 31.823 0.122 0.000 0.971 34 V HN -0.040 nan 8.190 nan 0.000 0.434 35 R N 3.094 123.561 120.500 -0.055 0.000 2.159 35 R HA -0.164 4.177 4.340 0.001 0.000 0.237 35 R C 2.080 178.329 176.300 -0.085 0.000 1.131 35 R CA 2.194 58.247 56.100 -0.078 0.000 0.982 35 R CB -0.617 29.644 30.300 -0.066 0.000 0.868 35 R HN 0.851 nan 8.270 nan 0.000 0.453 36 E N -1.386 118.693 120.200 -0.201 0.000 2.418 36 E HA -0.198 4.153 4.350 0.001 0.000 0.197 36 E C 0.791 177.138 176.600 -0.423 0.000 1.026 36 E CA 1.016 57.209 56.400 -0.345 0.000 0.862 36 E CB -0.231 29.166 29.700 -0.504 0.000 0.799 36 E HN 0.567 nan 8.360 nan 0.000 0.518 37 Y N 1.242 121.538 120.300 -0.006 0.000 2.481 37 Y HA 0.289 4.840 4.550 0.001 0.000 0.258 37 Y C 1.364 177.265 175.900 0.003 0.000 1.103 37 Y CA -0.459 57.640 58.100 -0.002 0.000 1.287 37 Y CB 0.489 38.946 38.460 -0.005 0.000 1.108 37 Y HN 0.108 nan 8.280 nan 0.000 0.529 38 I N -2.675 117.960 120.570 0.108 0.000 3.108 38 I HA 0.508 4.678 4.170 0.001 0.000 0.312 38 I C -0.484 175.661 176.117 0.047 0.000 1.095 38 I CA -0.914 60.432 61.300 0.077 0.000 1.000 38 I CB 2.553 40.593 38.000 0.067 0.000 1.229 38 I HN -0.083 nan 8.210 nan 0.000 0.454 39 D N -0.149 120.283 120.400 0.054 0.000 2.530 39 D HA 0.160 4.801 4.640 0.001 0.000 0.253 39 D C -0.404 175.934 176.300 0.063 0.000 1.338 39 D CA 0.032 54.064 54.000 0.054 0.000 0.806 39 D CB 0.529 41.357 40.800 0.047 0.000 1.160 39 D HN 0.563 nan 8.370 nan 0.000 0.514 40 T N 0.394 114.985 114.554 0.062 0.000 2.928 40 T HA 0.556 4.906 4.350 0.001 0.000 0.296 40 T C -0.870 173.858 174.700 0.046 0.000 1.000 40 T CA -0.531 61.603 62.100 0.058 0.000 0.989 40 T CB 2.427 71.333 68.868 0.063 0.000 1.005 40 T HN -0.101 nan 8.240 nan 0.000 0.442 41 V N 3.384 123.327 119.914 0.049 0.000 2.540 41 V HA 0.510 4.630 4.120 0.001 0.000 0.302 41 V C 0.017 176.096 176.094 -0.024 0.000 1.035 41 V CA -1.002 61.323 62.300 0.041 0.000 0.873 41 V CB 1.968 33.870 31.823 0.130 0.000 0.992 41 V HN 0.734 nan 8.190 nan 0.000 0.428 42 K N 5.123 125.490 120.400 -0.054 0.000 2.253 42 K HA 0.605 4.925 4.320 0.001 0.000 0.277 42 K C -1.075 175.449 176.600 -0.126 0.000 1.053 42 K CA -0.366 55.852 56.287 -0.114 0.000 0.892 42 K CB 0.674 33.108 32.500 -0.110 0.000 1.102 42 K HN 0.625 nan 8.250 nan 0.000 0.469 43 I N 3.472 123.932 120.570 -0.183 0.000 2.404 43 I HA 0.380 4.550 4.170 0.001 0.000 0.293 43 I C 0.590 176.624 176.117 -0.139 0.000 0.992 43 I CA -0.655 60.530 61.300 -0.192 0.000 1.149 43 I CB 1.984 39.825 38.000 -0.265 0.000 1.315 43 I HN 0.778 nan 8.210 nan 0.000 0.446 44 G N 3.337 112.108 108.800 -0.049 0.000 3.175 44 G HA2 0.314 4.274 3.960 0.001 0.000 0.255 44 G HA3 0.314 4.274 3.960 0.001 0.000 0.255 44 G C 0.055 175.008 174.900 0.090 0.000 1.352 44 G CA -0.260 44.859 45.100 0.031 0.000 1.037 44 G HN 0.583 nan 8.290 nan 0.000 0.556 45 Y N 0.393 120.748 120.300 0.092 0.000 2.293 45 Y HA -0.043 4.508 4.550 0.001 0.000 0.291 45 Y C 0.021 175.887 175.900 -0.056 0.000 1.137 45 Y CA 0.955 59.011 58.100 -0.073 0.000 1.202 45 Y CB -0.500 37.870 38.460 -0.149 0.000 0.990 45 Y HN 0.310 nan 8.280 nan 0.000 0.537 46 P HA -0.223 nan 4.420 nan 0.000 0.216 46 P C 1.549 178.855 177.300 0.009 0.000 1.153 46 P CA 1.322 64.446 63.100 0.040 0.000 0.858 46 P CB 0.034 31.743 31.700 0.015 0.000 0.789 47 L N -1.171 120.046 121.223 -0.009 0.000 2.127 47 L HA -0.021 4.319 4.340 0.001 0.000 0.203 47 L C 2.165 179.033 176.870 -0.005 0.000 1.080 47 L CA 1.558 56.376 54.840 -0.036 0.000 0.768 47 L CB -1.080 40.915 42.059 -0.107 0.000 0.924 47 L HN -0.224 nan 8.230 nan 0.000 0.444 48 V N -0.054 119.881 119.914 0.036 0.000 2.407 48 V HA -0.267 3.853 4.120 0.001 0.000 0.248 48 V C 2.447 178.565 176.094 0.040 0.000 1.055 48 V CA 1.861 64.198 62.300 0.061 0.000 1.049 48 V CB -0.480 31.426 31.823 0.138 0.000 0.662 48 V HN 0.408 nan 8.190 nan 0.000 0.455 49 L N -0.646 120.599 121.223 0.037 0.000 2.465 49 L HA -0.039 4.301 4.340 0.001 0.000 0.224 49 L C 2.257 179.117 176.870 -0.017 0.000 1.145 49 L CA 0.861 55.689 54.840 -0.019 0.000 0.834 49 L CB -0.334 41.687 42.059 -0.063 0.000 0.944 49 L HN 0.295 nan 8.230 nan 0.000 0.451 50 S N -1.031 114.667 115.700 -0.003 0.000 2.475 50 S HA 0.035 4.506 4.470 0.001 0.000 0.224 50 S C 1.497 176.100 174.600 0.005 0.000 1.042 50 S CA 0.440 58.638 58.200 -0.003 0.000 0.935 50 S CB 0.310 63.509 63.200 -0.002 0.000 0.801 50 S HN 0.343 nan 8.310 nan 0.000 0.509 51 E N 0.305 120.512 120.200 0.011 0.000 2.572 51 E HA 0.345 4.696 4.350 0.001 0.000 0.220 51 E C 0.717 177.332 176.600 0.025 0.000 0.945 51 E CA 0.259 56.672 56.400 0.022 0.000 1.070 51 E CB 1.118 30.838 29.700 0.034 0.000 1.090 51 E HN 0.394 nan 8.360 nan 0.000 0.506 52 G N 1.732 110.544 108.800 0.021 0.000 2.663 52 G HA2 -0.201 3.760 3.960 0.001 0.000 0.686 52 G HA3 -0.201 3.760 3.960 0.001 0.000 0.686 52 G C 0.577 175.502 174.900 0.042 0.000 1.246 52 G CA -0.208 44.908 45.100 0.027 0.000 0.795 52 G HN -0.076 nan 8.290 nan 0.000 0.627 53 M N 0.361 119.992 119.600 0.052 0.000 2.358 53 M HA -0.035 4.445 4.480 0.001 0.000 0.264 53 M C 1.804 178.143 176.300 0.065 0.000 1.064 53 M CA 1.565 56.911 55.300 0.078 0.000 1.093 53 M CB -0.860 31.793 32.600 0.088 0.000 1.401 53 M HN 0.608 nan 8.290 nan 0.000 0.440 54 D N 0.357 120.790 120.400 0.055 0.000 2.309 54 D HA -0.095 4.545 4.640 0.001 0.000 0.212 54 D C 1.777 178.120 176.300 0.072 0.000 0.968 54 D CA 0.597 54.631 54.000 0.057 0.000 0.882 54 D CB -0.256 40.573 40.800 0.048 0.000 0.918 54 D HN 0.304 nan 8.370 nan 0.000 0.503 55 I N 0.477 121.087 120.570 0.067 0.000 2.567 55 I HA -0.188 3.983 4.170 0.001 0.000 0.257 55 I C 1.918 178.084 176.117 0.081 0.000 1.184 55 I CA 0.742 62.096 61.300 0.090 0.000 1.451 55 I CB 0.071 38.082 38.000 0.019 0.000 1.089 55 I HN -0.054 nan 8.210 nan 0.000 0.441 56 I N 0.064 120.655 120.570 0.036 0.000 2.202 56 I HA -0.269 3.902 4.170 0.001 0.000 0.242 56 I C 2.555 178.738 176.117 0.110 0.000 1.091 56 I CA 1.349 62.667 61.300 0.031 0.000 1.368 56 I CB -0.577 37.433 38.000 0.017 0.000 1.058 56 I HN 0.242 nan 8.210 nan 0.000 0.410 57 A N 0.067 122.943 122.820 0.094 0.000 1.969 57 A HA -0.243 4.077 4.320 0.001 0.000 0.218 57 A C 2.274 179.917 177.584 0.099 0.000 1.169 57 A CA 1.743 53.832 52.037 0.087 0.000 0.635 57 A CB -0.594 18.443 19.000 0.061 0.000 0.810 57 A HN 0.506 nan 8.150 nan 0.000 0.445 58 E N -1.169 119.107 120.200 0.126 0.000 2.051 58 E HA -0.199 4.151 4.350 0.001 0.000 0.192 58 E C 1.636 178.305 176.600 0.115 0.000 0.991 58 E CA 1.330 57.793 56.400 0.104 0.000 0.799 58 E CB -0.264 29.517 29.700 0.135 0.000 0.748 58 E HN 0.525 nan 8.360 nan 0.000 0.449 59 F N 1.008 120.973 119.950 0.025 0.000 2.102 59 F HA -0.075 4.452 4.527 0.001 0.000 0.298 59 F C 2.686 178.548 175.800 0.103 0.000 1.105 59 F CA 1.561 59.641 58.000 0.133 0.000 1.239 59 F CB -0.456 38.688 39.000 0.240 0.000 0.991 59 F HN -0.026 nan 8.300 nan 0.000 0.474 60 R N 0.470 121.132 120.500 0.269 0.000 2.091 60 R HA -0.217 4.124 4.340 0.001 0.000 0.238 60 R C 2.367 178.706 176.300 0.066 0.000 1.136 60 R CA 1.936 58.132 56.100 0.160 0.000 0.959 60 R CB -0.242 30.126 30.300 0.114 0.000 0.856 60 R HN 0.221 nan 8.270 nan 0.000 0.437 61 K N 0.096 120.502 120.400 0.010 0.000 2.007 61 K HA -0.180 4.141 4.320 0.001 0.000 0.206 61 K C 2.247 178.762 176.600 -0.141 0.000 1.047 61 K CA 1.401 57.659 56.287 -0.048 0.000 0.937 61 K CB -0.162 32.309 32.500 -0.048 0.000 0.718 61 K HN 0.042 nan 8.250 nan 0.000 0.438 62 R N -0.563 119.757 120.500 -0.300 0.000 2.096 62 R HA -0.108 4.233 4.340 0.001 0.000 0.235 62 R C 1.495 177.418 176.300 -0.628 0.000 1.127 62 R CA 1.848 57.602 56.100 -0.577 0.000 0.968 62 R CB -0.111 29.606 30.300 -0.973 0.000 0.861 62 R HN 0.254 nan 8.270 nan 0.000 0.440 63 F N -1.109 118.797 119.950 -0.073 0.000 2.704 63 F HA 0.345 4.873 4.527 0.001 0.000 0.304 63 F C 1.297 177.084 175.800 -0.020 0.000 1.094 63 F CA 0.066 58.029 58.000 -0.063 0.000 1.275 63 F CB 0.930 39.879 39.000 -0.085 0.000 1.073 63 F HN 0.194 nan 8.300 nan 0.000 0.586 64 G N 1.868 110.728 108.800 0.100 0.000 2.323 64 G HA2 -0.322 3.639 3.960 0.001 0.000 0.292 64 G HA3 -0.322 3.639 3.960 0.001 0.000 0.292 64 G C 0.101 175.062 174.900 0.101 0.000 1.040 64 G CA 0.213 45.358 45.100 0.075 0.000 0.942 64 G HN 0.547 nan 8.290 nan 0.000 0.506 65 C N -1.587 117.801 119.300 0.147 0.000 2.486 65 C HA 0.956 5.417 4.460 0.001 0.000 0.348 65 C C 0.674 175.730 174.990 0.109 0.000 1.203 65 C CA -2.093 57.004 59.018 0.131 0.000 1.911 65 C CB 1.828 29.670 27.740 0.171 0.000 2.340 65 C HN 0.502 nan 8.230 nan 0.000 0.511 66 R N 1.244 121.793 120.500 0.081 0.000 2.490 66 R HA 0.565 4.905 4.340 0.001 0.000 0.278 66 R C -0.499 175.837 176.300 0.061 0.000 1.069 66 R CA -0.453 55.684 56.100 0.061 0.000 1.080 66 R CB 0.764 31.091 30.300 0.045 0.000 1.030 66 R HN 0.714 nan 8.270 nan 0.000 0.491 67 I N 4.577 125.171 120.570 0.041 0.000 2.418 67 I HA 0.365 4.536 4.170 0.001 0.000 0.287 67 I C 0.238 176.323 176.117 -0.054 0.000 1.008 67 I CA -0.692 60.609 61.300 0.002 0.000 1.104 67 I CB 1.545 39.550 38.000 0.009 0.000 1.264 67 I HN 0.408 nan 8.210 nan 0.000 0.438 68 I N 5.139 125.637 120.570 -0.121 0.000 2.321 68 I HA 0.396 4.566 4.170 0.001 0.000 0.291 68 I C 0.597 176.534 176.117 -0.299 0.000 0.998 68 I CA -0.573 60.602 61.300 -0.207 0.000 1.227 68 I CB 1.755 39.564 38.000 -0.319 0.000 1.368 68 I HN 0.621 nan 8.210 nan 0.000 0.466 69 A N 4.851 127.420 122.820 -0.418 0.000 2.310 69 A HA 0.198 4.519 4.320 0.001 0.000 0.300 69 A C -0.203 176.924 177.584 -0.762 0.000 1.269 69 A CA -0.346 51.200 52.037 -0.818 0.000 0.909 69 A CB -0.006 18.203 19.000 -1.319 0.000 1.144 69 A HN 0.665 nan 8.150 nan 0.000 0.540 70 D N 3.035 123.132 120.400 -0.505 0.000 2.494 70 D HA 0.238 4.879 4.640 0.001 0.000 0.217 70 D C -0.062 176.182 176.300 -0.093 0.000 1.153 70 D CA -0.024 53.820 54.000 -0.260 0.000 0.954 70 D CB -0.404 40.302 40.800 -0.157 0.000 1.034 70 D HN 0.541 nan 8.370 nan 0.000 0.518 71 F N 1.412 121.153 119.950 -0.348 0.000 2.653 71 F HA 0.213 4.740 4.527 0.001 0.000 0.304 71 F C 1.670 177.442 175.800 -0.047 0.000 1.092 71 F CA -0.626 57.102 58.000 -0.453 0.000 1.279 71 F CB 0.482 39.212 39.000 -0.449 0.000 1.044 71 F HN 0.409 nan 8.300 nan 0.000 0.564 72 A N 1.224 124.109 122.820 0.109 0.000 2.550 72 A HA -0.219 4.102 4.320 0.001 0.000 0.298 72 A C 0.328 178.066 177.584 0.256 0.000 1.485 72 A CA 0.133 52.225 52.037 0.093 0.000 0.780 72 A CB -2.640 16.457 19.000 0.161 0.000 1.045 72 A HN 0.123 nan 8.150 nan 0.000 0.423 73 V N -1.120 118.914 119.914 0.201 0.000 2.557 73 V HA 0.275 4.395 4.120 0.001 0.000 0.301 73 V C 1.141 177.376 176.094 0.235 0.000 1.026 73 V CA 1.404 63.831 62.300 0.212 0.000 1.137 73 V CB 0.765 32.678 31.823 0.151 0.000 0.917 73 V HN 1.707 nan 8.190 nan 0.000 0.484 74 A N 3.768 126.706 122.820 0.197 0.000 3.165 74 A HA 0.391 4.712 4.320 0.001 0.000 0.212 74 A C -0.157 177.485 177.584 0.096 0.000 0.935 74 A CA -0.421 51.715 52.037 0.166 0.000 1.100 74 A CB 0.033 19.127 19.000 0.157 0.000 1.260 74 A HN 0.736 nan 8.150 nan 0.000 0.532 75 D N -0.033 120.418 120.400 0.085 0.000 2.666 75 D HA 0.534 5.174 4.640 0.001 0.000 0.252 75 D C 0.434 176.762 176.300 0.046 0.000 1.143 75 D CA -0.343 53.688 54.000 0.053 0.000 1.096 75 D CB 1.565 42.390 40.800 0.042 0.000 1.260 75 D HN 0.458 nan 8.370 nan 0.000 0.633 76 I N -1.895 118.694 120.570 0.031 0.000 3.004 76 I HA 0.222 4.392 4.170 0.001 0.000 0.287 76 I C -1.839 174.296 176.117 0.031 0.000 1.144 76 I CA -1.351 59.965 61.300 0.026 0.000 1.353 76 I CB 0.372 38.382 38.000 0.016 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.179 nan 4.420 nan 0.000 0.215 77 P C 1.125 178.442 177.300 0.029 0.000 1.157 77 P CA 1.713 64.831 63.100 0.030 0.000 0.874 77 P CB 0.107 31.822 31.700 0.025 0.000 0.790 78 E N -1.396 118.818 120.200 0.023 0.000 2.110 78 E HA -0.122 4.228 4.350 0.001 0.000 0.193 78 E C 1.995 178.608 176.600 0.022 0.000 0.988 78 E CA 1.615 58.028 56.400 0.021 0.000 0.804 78 E CB -1.184 28.526 29.700 0.016 0.000 0.745 78 E HN 0.224 nan 8.360 nan 0.000 0.458 79 T N 0.601 115.168 114.554 0.022 0.000 2.896 79 T HA -0.045 4.305 4.350 0.001 0.000 0.263 79 T C 1.457 176.175 174.700 0.031 0.000 1.050 79 T CA 0.936 63.048 62.100 0.021 0.000 1.140 79 T CB -0.211 68.667 68.868 0.017 0.000 0.877 79 T HN 0.067 nan 8.240 nan 0.000 0.457 80 N N 1.322 120.046 118.700 0.039 0.000 2.104 80 N HA -0.103 4.637 4.740 0.001 0.000 0.190 80 N C 1.800 177.333 175.510 0.038 0.000 1.024 80 N CA 1.035 54.114 53.050 0.048 0.000 0.853 80 N CB -0.315 38.206 38.487 0.056 0.000 1.008 80 N HN 0.582 nan 8.380 nan 0.000 0.424 81 E N 1.040 121.263 120.200 0.038 0.000 2.058 81 E HA -0.195 4.156 4.350 0.001 0.000 0.194 81 E C 1.410 178.030 176.600 0.033 0.000 0.997 81 E CA 1.204 57.629 56.400 0.042 0.000 0.801 81 E CB 0.077 29.802 29.700 0.042 0.000 0.746 81 E HN 0.304 nan 8.360 nan 0.000 0.450 82 K N 0.196 120.613 120.400 0.027 0.000 2.057 82 K HA -0.113 4.207 4.320 0.001 0.000 0.207 82 K C 2.266 178.876 176.600 0.017 0.000 1.049 82 K CA 1.472 57.772 56.287 0.023 0.000 0.931 82 K CB -0.145 32.366 32.500 0.019 0.000 0.714 82 K HN 0.236 nan 8.250 nan 0.000 0.440 83 I N 0.795 121.378 120.570 0.021 0.000 2.179 83 I HA -0.358 3.813 4.170 0.001 0.000 0.242 83 I C 2.397 178.497 176.117 -0.029 0.000 1.088 83 I CA 0.997 62.318 61.300 0.035 0.000 1.357 83 I CB -0.374 37.672 38.000 0.076 0.000 1.051 83 I HN 0.262 nan 8.210 nan 0.000 0.409 84 C N 0.152 119.397 119.300 -0.091 0.000 2.429 84 C HA -0.152 4.308 4.460 0.001 0.000 0.277 84 C C 2.956 177.762 174.990 -0.307 0.000 1.262 84 C CA 0.791 59.614 59.018 -0.327 0.000 1.733 84 C CB -1.194 26.442 27.740 -0.173 0.000 2.010 84 C HN 0.445 nan 8.230 nan 0.000 0.483 85 R N 0.983 121.457 120.500 -0.044 0.000 2.081 85 R HA -0.115 4.226 4.340 0.001 0.000 0.235 85 R C 2.242 178.563 176.300 0.035 0.000 1.131 85 R CA 1.686 57.819 56.100 0.056 0.000 0.960 85 R CB -0.371 29.970 30.300 0.069 0.000 0.856 85 R HN 0.494 nan 8.270 nan 0.000 0.436 86 A N -0.345 122.480 122.820 0.010 0.000 1.930 86 A HA -0.110 4.211 4.320 0.001 0.000 0.217 86 A C 2.093 179.697 177.584 0.033 0.000 1.175 86 A CA 1.893 53.950 52.037 0.034 0.000 0.627 86 A CB -0.630 18.395 19.000 0.042 0.000 0.815 86 A HN 0.422 nan 8.150 nan 0.000 0.443 87 T N -0.452 114.073 114.554 -0.048 0.000 2.812 87 T HA -0.046 4.304 4.350 0.001 0.000 0.264 87 T C 1.461 176.122 174.700 -0.065 0.000 1.042 87 T CA 1.420 63.467 62.100 -0.088 0.000 1.140 87 T CB -0.376 68.336 68.868 -0.261 0.000 0.870 87 T HN 0.398 nan 8.240 nan 0.000 0.445 88 F N 1.669 121.636 119.950 0.029 0.000 2.259 88 F HA 0.172 4.699 4.527 0.001 0.000 0.298 88 F C 2.259 178.071 175.800 0.020 0.000 1.088 88 F CA 0.158 58.165 58.000 0.012 0.000 1.358 88 F CB -0.616 38.391 39.000 0.012 0.000 1.040 88 F HN 0.087 nan 8.300 nan 0.000 0.505 89 K N 0.764 121.280 120.400 0.193 0.000 2.152 89 K HA -0.119 4.201 4.320 0.001 0.000 0.206 89 K C 2.018 178.677 176.600 0.098 0.000 1.048 89 K CA 1.226 57.586 56.287 0.122 0.000 0.933 89 K CB -0.240 32.313 32.500 0.089 0.000 0.721 89 K HN 0.170 nan 8.250 nan 0.000 0.447 90 A N -0.063 122.815 122.820 0.096 0.000 2.209 90 A HA 0.143 4.463 4.320 0.001 0.000 0.212 90 A C 1.425 179.057 177.584 0.081 0.000 1.158 90 A CA 1.049 53.135 52.037 0.081 0.000 0.742 90 A CB -0.425 18.625 19.000 0.084 0.000 0.790 90 A HN 0.623 nan 8.150 nan 0.000 0.472 91 G N -2.450 106.412 108.800 0.103 0.000 2.179 91 G HA2 0.145 4.105 3.960 0.001 0.000 0.220 91 G HA3 0.145 4.105 3.960 0.001 0.000 0.220 91 G C 0.425 175.384 174.900 0.099 0.000 0.990 91 G CA 0.127 45.282 45.100 0.092 0.000 0.646 91 G HN 1.542 nan 8.290 nan 0.000 0.517 92 A N 0.368 123.261 122.820 0.120 0.000 2.498 92 A HA 0.512 4.833 4.320 0.001 0.000 0.239 92 A C 1.167 178.858 177.584 0.178 0.000 1.068 92 A CA 0.901 52.999 52.037 0.101 0.000 0.766 92 A CB 0.270 19.274 19.000 0.008 0.000 1.003 92 A HN 0.248 nan 8.150 nan 0.000 0.497 93 D N 0.509 120.968 120.400 0.098 0.000 2.249 93 D HA 0.271 4.911 4.640 0.001 0.000 0.205 93 D C 0.668 177.035 176.300 0.111 0.000 0.962 93 D CA 1.680 55.718 54.000 0.064 0.000 0.860 93 D CB 0.300 41.126 40.800 0.042 0.000 0.955 93 D HN 0.711 nan 8.370 nan 0.000 0.505 94 A N 0.194 123.136 122.820 0.204 0.000 2.610 94 A HA 0.658 4.979 4.320 0.001 0.000 0.291 94 A C -1.642 176.068 177.584 0.209 0.000 1.086 94 A CA -0.594 51.630 52.037 0.310 0.000 0.677 94 A CB 1.816 21.042 19.000 0.377 0.000 1.278 94 A HN 0.071 nan 8.150 nan 0.000 0.414 95 I N 0.665 121.374 120.570 0.231 0.000 2.686 95 I HA 0.578 4.749 4.170 0.001 0.000 0.295 95 I C -1.439 174.708 176.117 0.050 0.000 1.114 95 I CA -1.117 60.163 61.300 -0.034 0.000 1.038 95 I CB 1.617 39.507 38.000 -0.185 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.304 127.837 120.570 -0.062 0.000 2.342 96 I HA 0.356 4.526 4.170 0.001 0.000 0.291 96 I C -0.746 175.372 176.117 0.002 0.000 1.010 96 I CA -0.581 60.717 61.300 -0.002 0.000 1.308 96 I CB 1.480 39.428 38.000 -0.086 0.000 1.400 96 I HN 0.189 nan 8.210 nan 0.000 0.488 97 V N 5.665 125.601 119.914 0.036 0.000 2.604 97 V HA 0.320 4.441 4.120 0.001 0.000 0.305 97 V C 0.046 176.176 176.094 0.061 0.000 1.043 97 V CA -0.860 61.477 62.300 0.061 0.000 0.888 97 V CB 1.706 33.578 31.823 0.081 0.000 0.995 97 V HN 0.557 nan 8.190 nan 0.000 0.429 98 H N 2.466 121.605 119.070 0.114 0.000 2.732 98 H HA 0.189 4.746 4.556 0.001 0.000 0.351 98 H C 1.063 176.474 175.328 0.138 0.000 1.090 98 H CA 0.975 57.105 56.048 0.137 0.000 1.431 98 H CB 1.865 31.717 29.762 0.151 0.000 1.447 98 H HN 0.851 nan 8.280 nan 0.000 0.582 99 G N 2.595 111.593 108.800 0.329 0.000 2.796 99 G HA2 -0.161 3.799 3.960 0.001 0.000 0.210 99 G HA3 -0.161 3.799 3.960 0.001 0.000 0.210 99 G C 1.366 176.397 174.900 0.217 0.000 1.146 99 G CA -0.230 45.006 45.100 0.227 0.000 0.779 99 G HN 0.539 nan 8.290 nan 0.000 0.535 100 F N 2.357 122.388 119.950 0.136 0.000 2.250 100 F HA 0.045 4.573 4.527 0.001 0.000 0.301 100 F C -0.134 175.682 175.800 0.028 0.000 1.077 100 F CA 0.710 58.746 58.000 0.061 0.000 1.348 100 F CB -0.362 38.647 39.000 0.014 0.000 1.040 100 F HN 0.116 nan 8.300 nan 0.000 0.509 101 P HA 0.185 nan 4.420 nan 0.000 0.237 101 P C -0.032 177.266 177.300 -0.004 0.000 1.178 101 P CA 1.132 64.266 63.100 0.057 0.000 0.766 101 P CB -0.084 31.671 31.700 0.092 0.000 0.876 102 G N -1.243 107.550 108.800 -0.011 0.000 2.541 102 G HA2 0.065 4.025 3.960 0.001 0.000 0.686 102 G HA3 0.065 4.025 3.960 0.001 0.000 0.686 102 G C 0.721 175.628 174.900 0.011 0.000 1.286 102 G CA -0.468 44.619 45.100 -0.022 0.000 0.894 102 G HN 0.080 nan 8.290 nan 0.000 0.575 103 A N -0.288 122.535 122.820 0.005 0.000 1.930 103 A HA 0.070 4.391 4.320 0.001 0.000 0.217 103 A C 2.172 179.768 177.584 0.021 0.000 1.175 103 A CA 2.627 54.674 52.037 0.017 0.000 0.627 103 A CB -0.603 18.404 19.000 0.012 0.000 0.815 103 A HN 1.422 nan 8.150 nan 0.000 0.443 104 D N -0.185 120.225 120.400 0.016 0.000 2.144 104 D HA -0.099 4.542 4.640 0.001 0.000 0.199 104 D C 1.814 178.130 176.300 0.028 0.000 0.984 104 D CA 1.653 55.664 54.000 0.019 0.000 0.834 104 D CB -0.929 39.879 40.800 0.013 0.000 0.955 104 D HN 0.291 nan 8.370 nan 0.000 0.465 105 S N -0.375 115.345 115.700 0.033 0.000 2.383 105 S HA -0.055 4.415 4.470 0.001 0.000 0.227 105 S C 2.184 176.818 174.600 0.056 0.000 1.026 105 S CA 0.748 58.977 58.200 0.047 0.000 0.981 105 S CB -0.151 63.083 63.200 0.056 0.000 0.818 105 S HN 0.198 nan 8.310 nan 0.000 0.472 106 V N 1.739 121.685 119.914 0.054 0.000 2.379 106 V HA -0.067 4.053 4.120 0.001 0.000 0.245 106 V C 2.454 178.574 176.094 0.044 0.000 1.044 106 V CA 1.579 63.911 62.300 0.054 0.000 1.036 106 V CB -0.555 31.298 31.823 0.050 0.000 0.664 106 V HN 0.274 nan 8.190 nan 0.000 0.453 107 R N 1.487 122.009 120.500 0.036 0.000 2.105 107 R HA -0.101 4.240 4.340 0.001 0.000 0.239 107 R C 2.086 178.410 176.300 0.039 0.000 1.135 107 R CA 1.893 58.012 56.100 0.032 0.000 0.967 107 R CB -0.962 29.353 30.300 0.025 0.000 0.861 107 R HN 0.436 nan 8.270 nan 0.000 0.442 108 A N -0.443 122.403 122.820 0.043 0.000 1.933 108 A HA -0.166 4.154 4.320 0.001 0.000 0.218 108 A C 2.482 180.105 177.584 0.064 0.000 1.175 108 A CA 1.646 53.711 52.037 0.048 0.000 0.628 108 A CB -0.989 18.037 19.000 0.044 0.000 0.814 108 A HN 0.551 nan 8.150 nan 0.000 0.444 109 C N -0.915 118.427 119.300 0.070 0.000 2.466 109 C HA 0.043 4.504 4.460 0.001 0.000 0.278 109 C C 2.592 177.654 174.990 0.121 0.000 1.288 109 C CA 0.761 59.837 59.018 0.097 0.000 1.722 109 C CB -1.472 26.320 27.740 0.088 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.391 122.660 121.223 0.076 0.000 2.083 110 L HA -0.153 4.187 4.340 0.001 0.000 0.209 110 L C 2.333 179.236 176.870 0.054 0.000 1.083 110 L CA 1.309 56.181 54.840 0.054 0.000 0.752 110 L CB -0.727 41.345 42.059 0.023 0.000 0.899 110 L HN 0.410 nan 8.230 nan 0.000 0.433 111 N N -0.276 118.458 118.700 0.056 0.000 2.120 111 N HA -0.136 4.604 4.740 0.001 0.000 0.188 111 N C 1.873 177.424 175.510 0.067 0.000 1.024 111 N CA 1.213 54.292 53.050 0.048 0.000 0.852 111 N CB -0.429 38.084 38.487 0.042 0.000 1.003 111 N HN 0.118 nan 8.380 nan 0.000 0.424 112 V N 1.434 121.417 119.914 0.114 0.000 2.358 112 V HA -0.123 3.997 4.120 0.001 0.000 0.246 112 V C 2.395 178.596 176.094 0.177 0.000 1.047 112 V CA 1.617 64.018 62.300 0.168 0.000 1.035 112 V CB -0.954 31.005 31.823 0.226 0.000 0.658 112 V HN 0.273 nan 8.190 nan 0.000 0.452 113 A N -0.253 122.680 122.820 0.189 0.000 1.933 113 A HA -0.283 4.037 4.320 0.001 0.000 0.218 113 A C 2.287 179.801 177.584 -0.117 0.000 1.175 113 A CA 2.055 54.061 52.037 -0.052 0.000 0.628 113 A CB -0.480 18.526 19.000 0.011 0.000 0.814 113 A HN 0.641 nan 8.150 nan 0.000 0.444 114 E N -0.308 119.870 120.200 -0.037 0.000 2.072 114 E HA -0.242 4.108 4.350 0.001 0.000 0.191 114 E C 2.020 178.594 176.600 -0.043 0.000 0.985 114 E CA 1.275 57.648 56.400 -0.045 0.000 0.801 114 E CB -0.188 29.502 29.700 -0.018 0.000 0.750 114 E HN 0.755 nan 8.360 nan 0.000 0.452 115 E N -0.266 119.925 120.200 -0.015 0.000 2.153 115 E HA -0.171 4.179 4.350 0.001 0.000 0.194 115 E C 1.595 178.179 176.600 -0.026 0.000 0.988 115 E CA 1.156 57.553 56.400 -0.005 0.000 0.811 115 E CB 0.064 29.781 29.700 0.027 0.000 0.746 115 E HN 0.349 nan 8.360 nan 0.000 0.466 116 M N -0.926 118.635 119.600 -0.064 0.000 2.356 116 M HA 0.222 4.702 4.480 0.001 0.000 0.262 116 M C 0.825 177.014 176.300 -0.186 0.000 1.097 116 M CA 0.487 55.724 55.300 -0.105 0.000 0.991 116 M CB 1.413 33.967 32.600 -0.077 0.000 1.450 116 M HN 0.223 nan 8.290 nan 0.000 0.495 117 G N 2.217 110.909 108.800 -0.180 0.000 2.246 117 G HA2 -0.212 3.749 3.960 0.001 0.000 0.273 117 G HA3 -0.212 3.749 3.960 0.001 0.000 0.273 117 G C -0.078 174.668 174.900 -0.257 0.000 1.055 117 G CA 0.062 45.058 45.100 -0.174 0.000 0.851 117 G HN 0.349 nan 8.290 nan 0.000 0.500 118 R N -0.529 119.723 120.500 -0.414 0.000 3.084 118 R HA 0.779 5.119 4.340 0.001 0.000 0.234 118 R C 0.089 176.189 176.300 -0.335 0.000 1.433 118 R CA -0.737 55.040 56.100 -0.539 0.000 1.053 118 R CB 0.662 30.126 30.300 -1.392 0.000 1.449 118 R HN 0.459 nan 8.270 nan 0.000 0.505 119 E N -0.010 120.073 120.200 -0.195 0.000 2.288 119 E HA 0.479 4.829 4.350 0.001 0.000 0.268 119 E C -1.048 175.635 176.600 0.139 0.000 0.885 119 E CA -0.943 55.435 56.400 -0.038 0.000 0.767 119 E CB 2.867 32.549 29.700 -0.030 0.000 1.220 119 E HN 0.025 nan 8.360 nan 0.000 0.427 120 V N 2.611 122.560 119.914 0.059 0.000 2.459 120 V HA 0.382 4.502 4.120 0.001 0.000 0.295 120 V C -1.045 175.029 176.094 -0.033 0.000 1.029 120 V CA -0.590 61.776 62.300 0.110 0.000 0.874 120 V CB 0.755 32.612 31.823 0.056 0.000 0.985 120 V HN 0.512 nan 8.190 nan 0.000 0.438 121 F N 4.592 124.524 119.950 -0.030 0.000 2.427 121 F HA 0.557 5.085 4.527 0.001 0.000 0.346 121 F C -0.113 175.628 175.800 -0.097 0.000 1.120 121 F CA -0.665 57.295 58.000 -0.067 0.000 1.033 121 F CB 1.709 40.701 39.000 -0.012 0.000 1.126 121 F HN 0.286 nan 8.300 nan 0.000 0.462 122 L N 5.686 126.860 121.223 -0.082 0.000 2.260 122 L HA 0.468 4.809 4.340 0.001 0.000 0.289 122 L C -0.919 176.007 176.870 0.093 0.000 1.057 122 L CA -0.635 54.187 54.840 -0.030 0.000 0.811 122 L CB 0.696 42.668 42.059 -0.144 0.000 1.184 122 L HN 0.518 nan 8.230 nan 0.000 0.429 123 L N 5.591 126.860 121.223 0.076 0.000 2.315 123 L HA 0.367 4.707 4.340 0.001 0.000 0.283 123 L C 1.007 177.972 176.870 0.159 0.000 1.089 123 L CA 0.824 55.703 54.840 0.066 0.000 0.833 123 L CB 0.724 42.699 42.059 -0.139 0.000 1.170 123 L HN 0.938 nan 8.230 nan 0.000 0.442 124 T N 1.127 115.795 114.554 0.189 0.000 3.356 124 T HA 0.165 4.515 4.350 0.001 0.000 0.220 124 T C 0.468 175.287 174.700 0.198 0.000 0.963 124 T CA -0.004 62.221 62.100 0.209 0.000 1.540 124 T CB -0.344 68.638 68.868 0.190 0.000 1.320 124 T HN 0.579 nan 8.240 nan 0.000 0.448 125 E N 0.507 120.794 120.200 0.145 0.000 2.216 125 E HA 0.452 4.803 4.350 0.001 0.000 0.279 125 E C -0.630 176.041 176.600 0.119 0.000 0.997 125 E CA -0.523 55.951 56.400 0.122 0.000 0.817 125 E CB 1.015 30.758 29.700 0.071 0.000 1.096 125 E HN 0.407 nan 8.360 nan 0.000 0.393 126 M N 1.927 121.612 119.600 0.141 0.000 2.227 126 M HA 0.081 4.561 4.480 0.001 0.000 0.316 126 M C 1.285 177.662 176.300 0.128 0.000 1.144 126 M CA -0.079 55.333 55.300 0.188 0.000 1.121 126 M CB 1.293 34.111 32.600 0.362 0.000 1.440 126 M HN 0.672 nan 8.290 nan 0.000 0.473 127 S N -1.132 114.677 115.700 0.182 0.000 2.503 127 S HA 0.012 4.482 4.470 0.001 0.000 0.217 127 S C 0.583 175.239 174.600 0.093 0.000 0.999 127 S CA -0.201 58.063 58.200 0.107 0.000 0.914 127 S CB -0.402 62.853 63.200 0.092 0.000 0.782 127 S HN 0.773 nan 8.310 nan 0.000 0.520 128 H N 0.957 120.036 119.070 0.015 0.000 2.546 128 H HA 0.441 4.998 4.556 0.001 0.000 0.365 128 H C -2.344 172.983 175.328 -0.003 0.000 1.220 128 H CA -1.855 54.198 56.048 0.008 0.000 1.386 128 H CB -0.440 29.331 29.762 0.014 0.000 1.510 128 H HN -0.100 nan 8.280 nan 0.000 0.591 129 P HA -0.103 nan 4.420 nan 0.000 0.216 129 P C 1.730 178.866 177.300 -0.273 0.000 1.153 129 P CA 2.366 65.369 63.100 -0.162 0.000 0.858 129 P CB -0.411 31.257 31.700 -0.053 0.000 0.789 130 G N -0.098 108.527 108.800 -0.292 0.000 2.501 130 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 130 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 130 G C 1.566 176.254 174.900 -0.354 0.000 1.114 130 G CA 0.728 45.695 45.100 -0.221 0.000 0.757 130 G HN 0.345 nan 8.290 nan 0.000 0.559 131 A N 0.769 123.165 122.820 -0.706 0.000 2.076 131 A HA -0.017 4.303 4.320 0.001 0.000 0.220 131 A C 2.069 179.528 177.584 -0.208 0.000 1.160 131 A CA 1.631 53.447 52.037 -0.369 0.000 0.653 131 A CB -0.263 18.536 19.000 -0.336 0.000 0.801 131 A HN 0.496 nan 8.150 nan 0.000 0.455 132 E N -1.121 118.945 120.200 -0.223 0.000 2.347 132 E HA -0.094 4.256 4.350 0.001 0.000 0.196 132 E C 1.844 178.316 176.600 -0.214 0.000 1.008 132 E CA 0.689 56.989 56.400 -0.167 0.000 0.852 132 E CB -0.179 29.433 29.700 -0.147 0.000 0.783 132 E HN 0.764 nan 8.360 nan 0.000 0.505 133 M N -0.546 118.860 119.600 -0.323 0.000 2.077 133 M HA -0.141 4.339 4.480 0.001 0.000 0.261 133 M C 0.924 176.781 176.300 -0.737 0.000 1.070 133 M CA 1.915 56.839 55.300 -0.628 0.000 1.125 133 M CB 0.208 32.284 32.600 -0.873 0.000 1.339 133 M HN 0.091 nan 8.290 nan 0.000 0.409 134 F N -2.268 117.647 119.950 -0.057 0.000 2.658 134 F HA 0.243 4.770 4.527 0.001 0.000 0.293 134 F C 1.686 177.495 175.800 0.016 0.000 0.986 134 F CA -0.305 57.684 58.000 -0.017 0.000 1.182 134 F CB 0.033 38.982 39.000 -0.084 0.000 0.965 134 F HN -0.076 nan 8.300 nan 0.000 0.659 135 I N 0.589 121.191 120.570 0.055 0.000 2.286 135 I HA -0.249 3.921 4.170 0.001 0.000 0.245 135 I C 2.564 178.777 176.117 0.161 0.000 1.104 135 I CA 1.394 62.745 61.300 0.085 0.000 1.397 135 I CB -0.356 37.642 38.000 -0.004 0.000 1.072 135 I HN 0.229 nan 8.210 nan 0.000 0.417 136 Q N 1.123 120.963 119.800 0.067 0.000 2.096 136 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 136 Q C 2.194 178.240 176.000 0.076 0.000 0.982 136 Q CA 2.021 57.853 55.803 0.049 0.000 0.850 136 Q CB -0.330 28.402 28.738 -0.010 0.000 0.901 136 Q HN 0.559 nan 8.270 nan 0.000 0.422 137 G N -0.451 108.405 108.800 0.094 0.000 2.470 137 G HA2 -0.124 3.836 3.960 0.001 0.000 0.220 137 G HA3 -0.124 3.836 3.960 0.001 0.000 0.220 137 G C 1.157 176.130 174.900 0.122 0.000 1.121 137 G CA 0.706 45.864 45.100 0.096 0.000 0.766 137 G HN 0.466 nan 8.290 nan 0.000 0.553 138 A N 0.052 122.988 122.820 0.193 0.000 2.303 138 A HA 0.700 5.021 4.320 0.001 0.000 0.217 138 A C 2.446 180.120 177.584 0.149 0.000 1.205 138 A CA 1.175 53.313 52.037 0.170 0.000 0.875 138 A CB -0.078 19.067 19.000 0.240 0.000 0.910 138 A HN 0.472 nan 8.150 nan 0.000 0.501 139 A N 0.792 123.703 122.820 0.152 0.000 1.908 139 A HA -0.188 4.132 4.320 0.001 0.000 0.218 139 A C 1.670 179.303 177.584 0.082 0.000 1.181 139 A CA 1.993 54.108 52.037 0.130 0.000 0.627 139 A CB -0.470 18.593 19.000 0.106 0.000 0.818 139 A HN 0.395 nan 8.150 nan 0.000 0.445 140 D N -0.771 119.659 120.400 0.050 0.000 2.117 140 D HA -0.141 4.499 4.640 0.001 0.000 0.197 140 D C 1.900 178.217 176.300 0.029 0.000 0.987 140 D CA 1.497 55.510 54.000 0.022 0.000 0.829 140 D CB -0.312 40.492 40.800 0.006 0.000 0.961 140 D HN 0.730 nan 8.370 nan 0.000 0.460 141 E N 0.034 120.256 120.200 0.036 0.000 2.106 141 E HA -0.100 4.251 4.350 0.001 0.000 0.192 141 E C 2.188 178.815 176.600 0.045 0.000 0.984 141 E CA 0.405 56.823 56.400 0.029 0.000 0.806 141 E CB -0.015 29.694 29.700 0.015 0.000 0.750 141 E HN 0.234 nan 8.360 nan 0.000 0.458 142 I N 0.844 121.456 120.570 0.071 0.000 2.226 142 I HA -0.257 3.913 4.170 0.001 0.000 0.245 142 I C 2.519 178.715 176.117 0.131 0.000 1.100 142 I CA 1.020 62.382 61.300 0.103 0.000 1.374 142 I CB -0.278 37.817 38.000 0.158 0.000 1.057 142 I HN 0.180 nan 8.210 nan 0.000 0.413 143 A N 0.784 123.673 122.820 0.114 0.000 1.902 143 A HA -0.188 4.132 4.320 0.001 0.000 0.217 143 A C 2.382 180.017 177.584 0.084 0.000 1.181 143 A CA 1.377 53.479 52.037 0.108 0.000 0.623 143 A CB -0.521 18.472 19.000 -0.011 0.000 0.818 143 A HN 0.306 nan 8.150 nan 0.000 0.443 144 R N -1.210 119.318 120.500 0.046 0.000 2.096 144 R HA -0.088 4.253 4.340 0.001 0.000 0.235 144 R C 2.335 178.672 176.300 0.061 0.000 1.127 144 R CA 1.524 57.645 56.100 0.036 0.000 0.968 144 R CB -0.423 29.888 30.300 0.018 0.000 0.861 144 R HN 0.708 nan 8.270 nan 0.000 0.440 145 M N 0.291 119.932 119.600 0.069 0.000 2.108 145 M HA -0.117 4.363 4.480 0.001 0.000 0.261 145 M C 2.060 178.417 176.300 0.095 0.000 1.066 145 M CA 2.197 57.536 55.300 0.065 0.000 1.107 145 M CB -0.400 32.232 32.600 0.055 0.000 1.356 145 M HN 0.240 nan 8.290 nan 0.000 0.406 146 G N -0.146 108.750 108.800 0.159 0.000 2.446 146 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 146 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 146 G C 1.334 176.361 174.900 0.212 0.000 1.168 146 G CA 1.180 46.405 45.100 0.208 0.000 0.771 146 G HN 0.416 nan 8.290 nan 0.000 0.551 147 V N 1.476 121.520 119.914 0.216 0.000 2.332 147 V HA -0.171 3.949 4.120 0.001 0.000 0.248 147 V C 2.531 178.678 176.094 0.087 0.000 1.055 147 V CA 2.198 64.587 62.300 0.148 0.000 1.038 147 V CB -0.427 31.439 31.823 0.072 0.000 0.651 147 V HN 0.293 nan 8.190 nan 0.000 0.450 148 D N -0.006 120.435 120.400 0.067 0.000 2.218 148 D HA -0.083 4.557 4.640 0.001 0.000 0.204 148 D C 1.881 178.204 176.300 0.039 0.000 0.976 148 D CA 1.078 55.104 54.000 0.044 0.000 0.853 148 D CB -0.092 40.728 40.800 0.034 0.000 0.939 148 D HN 0.374 nan 8.370 nan 0.000 0.481 149 L N -0.747 120.503 121.223 0.046 0.000 2.591 149 L HA 0.181 4.521 4.340 0.001 0.000 0.228 149 L C 1.446 178.330 176.870 0.023 0.000 1.133 149 L CA 0.367 55.225 54.840 0.030 0.000 0.880 149 L CB 0.059 42.134 42.059 0.027 0.000 1.033 149 L HN 0.101 nan 8.230 nan 0.000 0.450 150 G N 0.049 108.870 108.800 0.035 0.000 2.141 150 G HA2 -0.241 3.720 3.960 0.001 0.000 0.242 150 G HA3 -0.241 3.720 3.960 0.001 0.000 0.242 150 G C 0.257 175.160 174.900 0.006 0.000 0.982 150 G CA -0.024 45.090 45.100 0.024 0.000 0.662 150 G HN 0.077 nan 8.290 nan 0.000 0.527 151 V N 0.940 120.852 119.914 -0.003 0.000 2.655 151 V HA 0.290 4.410 4.120 0.001 0.000 0.300 151 V C 1.268 177.316 176.094 -0.076 0.000 1.044 151 V CA 0.683 62.905 62.300 -0.130 0.000 1.095 151 V CB 1.445 33.094 31.823 -0.290 0.000 0.952 151 V HN 0.261 nan 8.190 nan 0.000 0.485 152 K N 2.406 122.708 120.400 -0.163 0.000 2.402 152 K HA 0.294 4.614 4.320 0.001 0.000 0.203 152 K C -0.094 176.468 176.600 -0.063 0.000 1.077 152 K CA 0.047 56.324 56.287 -0.017 0.000 1.051 152 K CB 0.445 32.922 32.500 -0.039 0.000 0.907 152 K HN 0.588 nan 8.250 nan 0.000 0.554 153 N N 0.564 119.002 118.700 -0.436 0.000 2.296 153 N HA 0.315 5.055 4.740 0.001 0.000 0.294 153 N C -1.182 173.965 175.510 -0.605 0.000 1.033 153 N CA -0.369 52.357 53.050 -0.540 0.000 0.839 153 N CB 1.574 39.238 38.487 -1.373 0.000 1.395 153 N HN -0.138 nan 8.380 nan 0.000 0.479 154 Y N -0.484 119.814 120.300 -0.003 0.000 2.581 154 Y HA 0.554 5.105 4.550 0.001 0.000 0.345 154 Y C -0.154 175.865 175.900 0.199 0.000 1.036 154 Y CA -0.916 57.248 58.100 0.107 0.000 1.042 154 Y CB 1.796 40.287 38.460 0.050 0.000 1.289 154 Y HN 0.084 nan 8.280 nan 0.000 0.471 155 V N 1.293 121.391 119.914 0.307 0.000 2.588 155 V HA 0.923 5.043 4.120 0.001 0.000 0.304 155 V C -0.091 176.091 176.094 0.147 0.000 1.042 155 V CA -0.586 61.827 62.300 0.189 0.000 0.877 155 V CB 1.423 33.320 31.823 0.123 0.000 0.996 155 V HN 0.941 nan 8.190 nan 0.000 0.425 156 G N 3.947 112.807 108.800 0.100 0.000 2.680 156 G HA2 0.785 4.745 3.960 0.001 0.000 0.290 156 G HA3 0.785 4.745 3.960 0.001 0.000 0.290 156 G C -3.281 171.652 174.900 0.054 0.000 1.355 156 G CA -1.575 43.569 45.100 0.074 0.000 0.903 156 G HN 0.491 nan 8.290 nan 0.000 0.474 157 P HA 0.165 nan 4.420 nan 0.000 0.287 157 P C 0.693 178.013 177.300 0.033 0.000 1.294 157 P CA -0.020 63.102 63.100 0.037 0.000 0.776 157 P CB 2.021 33.739 31.700 0.030 0.000 0.889 158 S N 3.227 118.949 115.700 0.036 0.000 2.402 158 S HA -0.111 4.359 4.470 0.001 0.000 0.229 158 S C 1.666 176.286 174.600 0.033 0.000 1.021 158 S CA 2.058 60.282 58.200 0.040 0.000 0.974 158 S CB -1.033 62.185 63.200 0.029 0.000 0.800 158 S HN 0.616 nan 8.310 nan 0.000 0.484 159 T N -0.456 114.112 114.554 0.023 0.000 3.051 159 T HA 0.100 4.450 4.350 0.001 0.000 0.269 159 T C 0.790 175.493 174.700 0.005 0.000 1.127 159 T CA 0.403 62.511 62.100 0.013 0.000 1.107 159 T CB -0.295 68.579 68.868 0.010 0.000 0.898 159 T HN 0.356 nan 8.240 nan 0.000 0.517 160 R N 1.054 121.556 120.500 0.003 0.000 2.629 160 R HA 0.275 4.615 4.340 0.001 0.000 0.275 160 R C -2.587 173.699 176.300 -0.024 0.000 1.719 160 R CA -1.728 54.363 56.100 -0.015 0.000 1.472 160 R CB 1.464 31.746 30.300 -0.030 0.000 1.237 160 R HN 0.140 nan 8.270 nan 0.000 0.589 161 P HA -0.235 nan 4.420 nan 0.000 0.219 161 P C 1.276 178.460 177.300 -0.194 0.000 1.146 161 P CA 1.075 64.182 63.100 0.010 0.000 0.808 161 P CB 0.344 32.143 31.700 0.165 0.000 0.779 162 E N 0.036 120.151 120.200 -0.142 0.000 2.152 162 E HA -0.170 4.181 4.350 0.001 0.000 0.192 162 E C 1.693 178.161 176.600 -0.219 0.000 0.983 162 E CA 1.115 57.395 56.400 -0.198 0.000 0.818 162 E CB -0.599 29.040 29.700 -0.102 0.000 0.758 162 E HN 0.146 nan 8.360 nan 0.000 0.467 163 R N 0.320 120.728 120.500 -0.152 0.000 2.093 163 R HA 0.049 4.390 4.340 0.001 0.000 0.224 163 R C 2.470 178.674 176.300 -0.161 0.000 1.101 163 R CA 0.545 56.570 56.100 -0.124 0.000 0.979 163 R CB -1.016 29.244 30.300 -0.068 0.000 0.877 163 R HN 0.231 nan 8.270 nan 0.000 0.441 164 L N 0.988 122.101 121.223 -0.183 0.000 2.083 164 L HA -0.105 4.235 4.340 0.001 0.000 0.209 164 L C 2.408 179.063 176.870 -0.359 0.000 1.083 164 L CA 1.718 56.454 54.840 -0.173 0.000 0.752 164 L CB -0.750 41.276 42.059 -0.055 0.000 0.899 164 L HN 0.100 nan 8.230 nan 0.000 0.433 165 S N -0.944 114.295 115.700 -0.769 0.000 2.368 165 S HA -0.243 4.228 4.470 0.001 0.000 0.225 165 S C 2.273 176.651 174.600 -0.370 0.000 1.030 165 S CA 1.336 58.978 58.200 -0.930 0.000 0.999 165 S CB -0.302 62.204 63.200 -1.157 0.000 0.844 165 S HN 0.471 nan 8.310 nan 0.000 0.459 166 R N 1.058 121.394 120.500 -0.273 0.000 2.081 166 R HA 0.111 4.452 4.340 0.001 0.000 0.235 166 R C 2.148 178.370 176.300 -0.129 0.000 1.131 166 R CA 1.622 57.628 56.100 -0.157 0.000 0.960 166 R CB -1.021 29.207 30.300 -0.120 0.000 0.856 166 R HN 0.518 nan 8.270 nan 0.000 0.436 167 L N 0.011 121.154 121.223 -0.133 0.000 2.056 167 L HA -0.079 4.262 4.340 0.001 0.000 0.207 167 L C 2.571 179.354 176.870 -0.146 0.000 1.078 167 L CA 1.510 56.278 54.840 -0.121 0.000 0.749 167 L CB -0.462 41.545 42.059 -0.086 0.000 0.901 167 L HN 0.154 nan 8.230 nan 0.000 0.433 168 R N 0.786 121.218 120.500 -0.114 0.000 2.096 168 R HA -0.216 4.124 4.340 0.001 0.000 0.235 168 R C 2.059 178.317 176.300 -0.070 0.000 1.127 168 R CA 1.784 57.843 56.100 -0.068 0.000 0.968 168 R CB -0.480 29.840 30.300 0.033 0.000 0.861 168 R HN 0.418 nan 8.270 nan 0.000 0.440 169 E N -0.225 119.930 120.200 -0.074 0.000 2.077 169 E HA -0.180 4.171 4.350 0.001 0.000 0.193 169 E C 1.859 178.419 176.600 -0.068 0.000 0.989 169 E CA 1.685 58.051 56.400 -0.056 0.000 0.800 169 E CB -0.119 29.546 29.700 -0.059 0.000 0.746 169 E HN 0.483 nan 8.360 nan 0.000 0.452 170 I N 1.310 121.823 120.570 -0.096 0.000 2.286 170 I HA -0.216 3.955 4.170 0.001 0.000 0.245 170 I C 2.534 178.569 176.117 -0.137 0.000 1.104 170 I CA 0.874 62.114 61.300 -0.100 0.000 1.397 170 I CB -0.236 37.702 38.000 -0.103 0.000 1.072 170 I HN 0.279 nan 8.210 nan 0.000 0.417 171 I N -1.122 119.311 120.570 -0.228 0.000 3.059 171 I HA 0.319 4.490 4.170 0.001 0.000 0.270 171 I C 1.053 177.092 176.117 -0.130 0.000 1.238 171 I CA 0.403 61.524 61.300 -0.298 0.000 1.478 171 I CB -0.778 36.801 38.000 -0.702 0.000 1.097 171 I HN 0.233 nan 8.210 nan 0.000 0.455 172 G N 1.599 110.351 108.800 -0.081 0.000 2.746 172 G HA2 -0.196 3.764 3.960 0.001 0.000 0.685 172 G HA3 -0.196 3.764 3.960 0.001 0.000 0.685 172 G C -0.002 174.897 174.900 -0.001 0.000 1.350 172 G CA -0.058 45.027 45.100 -0.026 0.000 0.837 172 G HN 0.263 nan 8.290 nan 0.000 0.564 173 Q N -0.258 119.554 119.800 0.019 0.000 2.378 173 Q HA 0.004 4.345 4.340 0.001 0.000 0.205 173 Q C 1.804 177.838 176.000 0.056 0.000 0.954 173 Q CA 1.668 57.493 55.803 0.038 0.000 0.901 173 Q CB 0.025 28.784 28.738 0.036 0.000 0.981 173 Q HN 0.691 nan 8.270 nan 0.000 0.483 174 D N 0.283 120.715 120.400 0.053 0.000 2.289 174 D HA 0.015 4.655 4.640 0.001 0.000 0.207 174 D C 0.315 176.678 176.300 0.105 0.000 0.966 174 D CA 0.251 54.292 54.000 0.069 0.000 0.868 174 D CB 0.259 41.089 40.800 0.050 0.000 0.943 174 D HN -0.032 nan 8.370 nan 0.000 0.514 175 S N 0.326 116.094 115.700 0.112 0.000 2.593 175 S HA 0.173 4.644 4.470 0.001 0.000 0.269 175 S C -0.166 174.580 174.600 0.242 0.000 1.334 175 S CA -0.497 57.815 58.200 0.186 0.000 1.015 175 S CB 0.729 64.044 63.200 0.192 0.000 0.912 175 S HN 0.076 nan 8.310 nan 0.000 0.541 176 F N 2.642 122.653 119.950 0.102 0.000 2.415 176 F HA 0.613 5.140 4.527 0.001 0.000 0.348 176 F C -0.753 175.155 175.800 0.181 0.000 1.119 176 F CA -1.106 56.955 58.000 0.101 0.000 1.069 176 F CB 0.749 39.774 39.000 0.042 0.000 1.124 176 F HN 0.325 nan 8.300 nan 0.000 0.472 177 L N 8.867 129.923 121.223 -0.279 0.000 2.376 177 L HA 0.611 4.951 4.340 0.001 0.000 0.275 177 L C -1.060 175.642 176.870 -0.280 0.000 0.987 177 L CA -0.690 54.078 54.840 -0.122 0.000 0.828 177 L CB 1.290 43.337 42.059 -0.020 0.000 1.249 177 L HN 0.582 nan 8.230 nan 0.000 0.409 178 I N 0.954 121.467 120.570 -0.096 0.000 2.648 178 I HA 0.822 4.993 4.170 0.001 0.000 0.304 178 I C -0.622 175.487 176.117 -0.013 0.000 1.009 178 I CA -0.538 60.703 61.300 -0.100 0.000 1.114 178 I CB 2.170 40.127 38.000 -0.072 0.000 1.293 178 I HN 0.623 nan 8.210 nan 0.000 0.449 179 S N 5.522 121.210 115.700 -0.020 0.000 2.736 179 S HA 0.636 5.106 4.470 0.001 0.000 0.285 179 S C -2.830 171.773 174.600 0.005 0.000 1.163 179 S CA -1.056 57.149 58.200 0.008 0.000 1.025 179 S CB 1.717 64.930 63.200 0.022 0.000 1.030 179 S HN 0.655 nan 8.310 nan 0.000 0.486 180 P HA 0.607 nan 4.420 nan 0.000 0.283 180 P C 0.493 177.806 177.300 0.022 0.000 1.278 180 P CA 0.024 63.131 63.100 0.011 0.000 0.834 180 P CB 1.263 32.969 31.700 0.011 0.000 1.150 181 G N -1.123 107.688 108.800 0.018 0.000 2.168 181 G HA2 -0.139 3.821 3.960 0.001 0.000 0.197 181 G HA3 -0.139 3.821 3.960 0.001 0.000 0.197 181 G C -0.313 174.591 174.900 0.007 0.000 0.997 181 G CA -0.264 44.847 45.100 0.020 0.000 0.658 181 G HN 0.475 nan 8.290 nan 0.000 0.513 182 V N 0.896 120.809 119.914 -0.002 0.000 2.488 182 V HA 0.651 4.771 4.120 0.001 0.000 0.277 182 V C 1.542 177.621 176.094 -0.025 0.000 1.046 182 V CA 1.326 63.620 62.300 -0.010 0.000 0.986 182 V CB 0.504 32.321 31.823 -0.011 0.000 0.989 182 V HN 1.957 nan 8.190 nan 0.000 0.475 183 G N 4.975 113.759 108.800 -0.027 0.000 3.226 183 G HA2 -0.196 3.764 3.960 0.001 0.000 0.270 183 G HA3 -0.196 3.764 3.960 0.001 0.000 0.270 183 G C 1.144 176.020 174.900 -0.040 0.000 1.592 183 G CA 0.310 45.386 45.100 -0.040 0.000 1.055 183 G HN 1.309 nan 8.290 nan 0.000 0.582 184 A N -0.091 122.695 122.820 -0.056 0.000 1.917 184 A HA -0.065 4.256 4.320 0.001 0.000 0.219 184 A C 2.231 179.800 177.584 -0.026 0.000 1.182 184 A CA 2.652 54.658 52.037 -0.051 0.000 0.633 184 A CB -0.613 18.343 19.000 -0.075 0.000 0.819 184 A HN 0.776 nan 8.150 nan 0.000 0.448 185 Q N -2.190 117.602 119.800 -0.014 0.000 2.472 185 Q HA 0.246 4.587 4.340 0.001 0.000 0.208 185 Q C 1.250 177.251 176.000 0.002 0.000 0.958 185 Q CA 0.491 56.296 55.803 0.003 0.000 0.932 185 Q CB 0.140 28.889 28.738 0.019 0.000 1.007 185 Q HN 0.919 nan 8.270 nan 0.000 0.508 186 G N -0.062 108.734 108.800 -0.006 0.000 2.231 186 G HA2 -0.194 3.766 3.960 0.001 0.000 0.206 186 G HA3 -0.194 3.766 3.960 0.001 0.000 0.206 186 G C 0.381 175.280 174.900 -0.002 0.000 0.996 186 G CA -0.497 44.600 45.100 -0.005 0.000 0.645 186 G HN 0.506 nan 8.290 nan 0.000 0.498 187 G N 0.087 108.888 108.800 0.002 0.000 2.491 187 G HA2 0.445 4.405 3.960 0.001 0.000 0.242 187 G HA3 0.445 4.405 3.960 0.001 0.000 0.242 187 G C -0.482 174.419 174.900 0.002 0.000 1.266 187 G CA 0.685 45.790 45.100 0.007 0.000 0.844 187 G HN 0.411 nan 8.290 nan 0.000 0.571 188 D N 1.414 121.818 120.400 0.007 0.000 2.198 188 D HA 0.407 5.048 4.640 0.001 0.000 0.245 188 D C -1.355 174.943 176.300 -0.003 0.000 1.079 188 D CA -1.806 52.194 54.000 -0.001 0.000 0.854 188 D CB 2.186 42.987 40.800 0.002 0.000 1.148 188 D HN 0.024 nan 8.370 nan 0.000 0.456 189 P HA -0.045 nan 4.420 nan 0.000 0.214 189 P C 1.310 178.597 177.300 -0.021 0.000 1.163 189 P CA 1.243 64.334 63.100 -0.016 0.000 0.883 189 P CB 0.097 31.783 31.700 -0.023 0.000 0.788 190 G N -0.025 108.759 108.800 -0.027 0.000 2.421 190 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 190 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 190 G C 1.536 176.401 174.900 -0.057 0.000 1.171 190 G CA 0.614 45.689 45.100 -0.041 0.000 0.775 190 G HN 0.193 nan 8.290 nan 0.000 0.543 191 E N 0.426 120.606 120.200 -0.034 0.000 2.110 191 E HA -0.093 4.257 4.350 0.001 0.000 0.193 191 E C 2.771 179.362 176.600 -0.015 0.000 0.988 191 E CA 1.363 57.746 56.400 -0.029 0.000 0.804 191 E CB -0.637 29.080 29.700 0.027 0.000 0.745 191 E HN 0.347 nan 8.360 nan 0.000 0.458 192 T N 1.714 116.280 114.554 0.020 0.000 2.788 192 T HA -0.062 4.289 4.350 0.001 0.000 0.268 192 T C 1.947 176.652 174.700 0.008 0.000 1.044 192 T CA 0.635 62.773 62.100 0.062 0.000 1.139 192 T CB -0.128 68.765 68.868 0.042 0.000 0.867 192 T HN 0.110 nan 8.240 nan 0.000 0.454 193 L N 0.571 121.763 121.223 -0.052 0.000 2.622 193 L HA 0.088 4.428 4.340 0.001 0.000 0.233 193 L C 2.502 179.265 176.870 -0.178 0.000 1.156 193 L CA 0.520 55.312 54.840 -0.080 0.000 0.866 193 L CB -0.362 41.663 42.059 -0.057 0.000 0.980 193 L HN 0.163 nan 8.230 nan 0.000 0.448 194 R N -0.743 119.547 120.500 -0.349 0.000 2.189 194 R HA -0.048 4.293 4.340 0.001 0.000 0.218 194 R C 1.412 177.227 176.300 -0.809 0.000 1.074 194 R CA 1.291 56.993 56.100 -0.664 0.000 0.991 194 R CB 0.045 29.695 30.300 -1.082 0.000 0.883 194 R HN 0.322 nan 8.270 nan 0.000 0.457 195 F N -0.943 118.996 119.950 -0.019 0.000 2.640 195 F HA 0.363 4.890 4.527 0.001 0.000 0.285 195 F C 0.942 176.720 175.800 -0.036 0.000 1.031 195 F CA -0.636 57.349 58.000 -0.025 0.000 1.240 195 F CB 0.209 39.194 39.000 -0.025 0.000 1.011 195 F HN -0.144 nan 8.300 nan 0.000 0.656 196 A N 0.541 123.424 122.820 0.104 0.000 2.293 196 A HA 0.265 4.586 4.320 0.001 0.000 0.302 196 A C 0.591 178.144 177.584 -0.052 0.000 1.119 196 A CA -0.388 51.655 52.037 0.010 0.000 0.823 196 A CB 0.269 19.271 19.000 0.002 0.000 1.097 196 A HN 0.227 nan 8.150 nan 0.000 0.491 197 D N 0.317 120.632 120.400 -0.142 0.000 2.234 197 D HA 0.209 4.849 4.640 0.001 0.000 0.205 197 D C 0.655 176.905 176.300 -0.085 0.000 0.962 197 D CA 1.767 55.697 54.000 -0.117 0.000 0.855 197 D CB 0.262 40.932 40.800 -0.216 0.000 0.951 197 D HN 0.663 nan 8.370 nan 0.000 0.500 198 A N 0.572 123.301 122.820 -0.153 0.000 2.572 198 A HA 0.593 4.913 4.320 0.001 0.000 0.295 198 A C -0.816 176.739 177.584 -0.048 0.000 1.072 198 A CA -0.812 51.195 52.037 -0.051 0.000 0.691 198 A CB 1.294 20.302 19.000 0.013 0.000 1.291 198 A HN 0.106 nan 8.150 nan 0.000 0.404 199 I N -0.662 119.899 120.570 -0.014 0.000 2.460 199 I HA 0.723 4.894 4.170 0.001 0.000 0.298 199 I C -0.782 175.330 176.117 -0.007 0.000 0.989 199 I CA -0.782 60.511 61.300 -0.012 0.000 1.173 199 I CB 1.475 39.471 38.000 -0.007 0.000 1.338 199 I HN 0.465 nan 8.210 nan 0.000 0.456 200 I N 5.553 126.116 120.570 -0.011 0.000 2.359 200 I HA 0.458 4.628 4.170 0.001 0.000 0.294 200 I C -0.641 175.474 176.117 -0.004 0.000 0.987 200 I CA -0.791 60.504 61.300 -0.010 0.000 1.225 200 I CB 1.863 39.850 38.000 -0.021 0.000 1.366 200 I HN 0.357 nan 8.210 nan 0.000 0.466 201 V N 5.567 125.483 119.914 0.003 0.000 2.623 201 V HA 0.531 4.651 4.120 0.001 0.000 0.304 201 V C 0.456 176.558 176.094 0.013 0.000 1.054 201 V CA -0.328 61.967 62.300 -0.008 0.000 0.882 201 V CB 1.392 33.202 31.823 -0.022 0.000 1.002 201 V HN 0.964 nan 8.190 nan 0.000 0.424 202 G N 3.170 111.963 108.800 -0.013 0.000 2.529 202 G HA2 0.122 4.082 3.960 0.001 0.000 0.220 202 G HA3 0.122 4.082 3.960 0.001 0.000 0.220 202 G C 1.072 175.703 174.900 -0.448 0.000 1.976 202 G CA -0.127 44.984 45.100 0.018 0.000 0.789 202 G HN 0.547 nan 8.290 nan 0.000 0.695 203 R N 0.618 120.679 120.500 -0.732 0.000 2.117 203 R HA -0.070 4.270 4.340 0.001 0.000 0.243 203 R C 2.831 178.841 176.300 -0.483 0.000 1.143 203 R CA 1.613 57.147 56.100 -0.942 0.000 0.968 203 R CB -0.384 29.608 30.300 -0.514 0.000 0.863 203 R HN 0.295 nan 8.270 nan 0.000 0.444 204 S N 0.369 115.905 115.700 -0.273 0.000 2.419 204 S HA -0.089 4.381 4.470 0.001 0.000 0.235 204 S C 1.800 176.316 174.600 -0.140 0.000 1.019 204 S CA 1.030 59.132 58.200 -0.163 0.000 0.982 204 S CB -0.066 63.069 63.200 -0.109 0.000 0.789 204 S HN 0.258 nan 8.310 nan 0.000 0.490 205 I N -0.161 120.322 120.570 -0.145 0.000 2.685 205 I HA -0.021 4.150 4.170 0.001 0.000 0.251 205 I C 2.104 178.214 176.117 -0.012 0.000 1.102 205 I CA 0.575 61.837 61.300 -0.064 0.000 1.442 205 I CB -0.286 37.707 38.000 -0.013 0.000 1.194 205 I HN 0.370 nan 8.210 nan 0.000 0.448 206 Y N 0.718 121.015 120.300 -0.005 0.000 2.561 206 Y HA 0.174 4.724 4.550 0.001 0.000 0.291 206 Y C 1.631 177.535 175.900 0.006 0.000 1.141 206 Y CA 0.663 58.766 58.100 0.004 0.000 1.303 206 Y CB -0.840 37.628 38.460 0.012 0.000 1.015 206 Y HN 0.040 nan 8.280 nan 0.000 0.547 207 L N 0.542 121.736 121.223 -0.047 0.000 2.640 207 L HA 0.468 4.808 4.340 0.001 0.000 0.230 207 L C 1.277 178.142 176.870 -0.008 0.000 1.123 207 L CA -0.178 54.666 54.840 0.007 0.000 0.900 207 L CB -0.259 41.752 42.059 -0.080 0.000 1.146 207 L HN 0.257 nan 8.230 nan 0.000 0.484 208 A N 0.035 122.842 122.820 -0.022 0.000 2.425 208 A HA 0.036 4.356 4.320 0.001 0.000 0.242 208 A C 0.756 178.343 177.584 0.004 0.000 1.077 208 A CA -0.236 51.789 52.037 -0.019 0.000 0.781 208 A CB 0.283 19.265 19.000 -0.031 0.000 1.020 208 A HN 0.133 nan 8.150 nan 0.000 0.494 209 D N 0.082 120.482 120.400 0.000 0.000 2.178 209 D HA -0.078 4.563 4.640 0.001 0.000 0.201 209 D C 0.180 176.487 176.300 0.011 0.000 0.980 209 D CA 1.544 55.549 54.000 0.008 0.000 0.842 209 D CB 0.113 40.914 40.800 0.003 0.000 0.948 209 D HN 0.500 nan 8.370 nan 0.000 0.472 210 N N -0.618 118.085 118.700 0.004 0.000 2.716 210 N HA 0.149 4.889 4.740 0.001 0.000 0.253 210 N C -2.266 173.244 175.510 -0.001 0.000 1.170 210 N CA -1.755 51.299 53.050 0.007 0.000 0.807 210 N CB 1.814 40.303 38.487 0.003 0.000 1.183 210 N HN -0.265 nan 8.380 nan 0.000 0.524 211 P HA -0.107 nan 4.420 nan 0.000 0.216 211 P C 1.018 178.313 177.300 -0.009 0.000 1.153 211 P CA 1.398 64.504 63.100 0.010 0.000 0.858 211 P CB 0.379 32.104 31.700 0.042 0.000 0.789 212 A N -0.100 122.735 122.820 0.025 0.000 1.902 212 A HA -0.132 4.188 4.320 0.001 0.000 0.217 212 A C 2.328 179.848 177.584 -0.107 0.000 1.181 212 A CA 2.173 54.240 52.037 0.051 0.000 0.623 212 A CB -1.611 17.493 19.000 0.173 0.000 0.818 212 A HN 0.201 nan 8.150 nan 0.000 0.443 213 A N -0.297 122.487 122.820 -0.059 0.000 1.930 213 A HA 0.203 4.523 4.320 0.001 0.000 0.217 213 A C 2.470 179.974 177.584 -0.132 0.000 1.175 213 A CA 1.948 53.932 52.037 -0.088 0.000 0.627 213 A CB -0.897 18.080 19.000 -0.039 0.000 0.815 213 A HN 1.013 nan 8.150 nan 0.000 0.443 214 A N -0.097 122.657 122.820 -0.109 0.000 1.898 214 A HA 0.197 4.517 4.320 0.001 0.000 0.216 214 A C 2.497 179.983 177.584 -0.163 0.000 1.181 214 A CA 1.955 53.926 52.037 -0.110 0.000 0.620 214 A CB -0.973 17.980 19.000 -0.079 0.000 0.819 214 A HN 0.999 nan 8.150 nan 0.000 0.442 215 A N -0.088 122.599 122.820 -0.222 0.000 1.902 215 A HA 0.174 4.494 4.320 0.001 0.000 0.217 215 A C 2.504 179.805 177.584 -0.471 0.000 1.181 215 A CA 2.043 53.899 52.037 -0.301 0.000 0.623 215 A CB -1.024 17.798 19.000 -0.297 0.000 0.818 215 A HN 1.051 nan 8.150 nan 0.000 0.443 216 A N -0.464 121.946 122.820 -0.684 0.000 1.902 216 A HA 0.098 4.418 4.320 0.001 0.000 0.217 216 A C 2.392 179.827 177.584 -0.249 0.000 1.181 216 A CA 1.970 53.657 52.037 -0.584 0.000 0.623 216 A CB -1.347 17.390 19.000 -0.438 0.000 0.818 216 A HN 0.726 nan 8.150 nan 0.000 0.443 217 G N -0.157 108.531 108.800 -0.187 0.000 2.402 217 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 217 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 217 G C 1.521 176.366 174.900 -0.093 0.000 1.162 217 G CA 1.061 46.096 45.100 -0.109 0.000 0.777 217 G HN 0.471 nan 8.290 nan 0.000 0.539 218 I N 0.548 121.053 120.570 -0.107 0.000 2.179 218 I HA -0.131 4.039 4.170 0.001 0.000 0.242 218 I C 2.633 178.713 176.117 -0.063 0.000 1.088 218 I CA 0.823 62.077 61.300 -0.077 0.000 1.357 218 I CB -0.144 37.810 38.000 -0.076 0.000 1.051 218 I HN 0.141 nan 8.210 nan 0.000 0.409 219 I N 0.393 120.915 120.570 -0.079 0.000 2.226 219 I HA -0.284 3.886 4.170 0.001 0.000 0.245 219 I C 2.556 178.658 176.117 -0.025 0.000 1.100 219 I CA 1.287 62.564 61.300 -0.038 0.000 1.374 219 I CB -0.322 37.664 38.000 -0.022 0.000 1.057 219 I HN 0.232 nan 8.210 nan 0.000 0.413 220 E N 1.218 121.394 120.200 -0.039 0.000 2.110 220 E HA -0.208 4.143 4.350 0.001 0.000 0.193 220 E C 2.209 178.796 176.600 -0.022 0.000 0.988 220 E CA 1.727 58.113 56.400 -0.024 0.000 0.804 220 E CB -0.168 29.514 29.700 -0.030 0.000 0.745 220 E HN 0.478 nan 8.360 nan 0.000 0.458 221 S N 0.003 115.685 115.700 -0.030 0.000 2.474 221 S HA -0.055 4.416 4.470 0.001 0.000 0.235 221 S C 1.230 175.817 174.600 -0.023 0.000 0.997 221 S CA 0.561 58.745 58.200 -0.027 0.000 0.949 221 S CB -0.862 62.319 63.200 -0.031 0.000 0.766 221 S HN 0.441 nan 8.310 nan 0.000 0.517 222 I N 0.000 120.557 120.570 -0.021 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 222 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494