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 2i3a_1_D DATA FIRST_RESID 6 DATA SEQUENCE VANATKVAVA GASGYAGGEI LRLLLGHPAY ADGRLRIGAL TAATSAGSTL DATA SEQUENCE GEHHPHLTPL AHRVVEPTEA AVLGGHDAVF LALPHGHSAV LAQQLSPETL DATA SEQUENCE IIDCGADFRL TDAAVWERFY GSSHAGSWPY GLPELPGARD QLRGTRRIAV DATA SEQUENCE PGCYPTAALL ALFPALAADL IEPAVTVVAV SGTSGAGRAA TTDLLGAEVI DATA SEQUENCE GSARAYNIAG VHRHTPEIAQ GLRAVTDRDV SVSFTPVLIP ASRGILATCT DATA SEQUENCE ARTRSPLSQL RAAYEKAYHA EPFIYLMPEG QLPRTGAVIG SNAAHIAVAV DATA SEQUENCE DEDAQTFVAI AAIDNLVKGT AGAAVQSMNL ALGWPETDGL SVVGVAP 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.188 176.094 0.156 0.000 1.182 6 V CA 0.000 62.366 62.300 0.111 0.000 1.235 6 V CB 0.000 31.845 31.823 0.036 0.000 1.184 7 A N 3.219 126.120 122.820 0.135 0.000 2.524 7 A HA 0.323 4.658 4.320 0.025 0.000 0.250 7 A C 0.994 178.813 177.584 0.392 0.000 1.078 7 A CA 0.728 52.851 52.037 0.143 0.000 0.761 7 A CB -0.403 18.534 19.000 -0.105 0.000 1.012 7 A HN 0.828 nan 8.150 nan 0.000 0.500 8 N N 1.834 120.673 118.700 0.232 0.000 2.270 8 N HA 0.350 5.104 4.740 0.025 0.000 0.198 8 N C -0.139 175.496 175.510 0.209 0.000 1.117 8 N CA 0.731 53.906 53.050 0.209 0.000 0.845 8 N CB 0.395 38.947 38.487 0.108 0.000 0.980 8 N HN 1.010 nan 8.380 nan 0.000 0.486 9 A N -0.315 122.677 122.820 0.287 0.000 2.601 9 A HA 0.486 4.821 4.320 0.025 0.000 0.303 9 A C -1.373 176.340 177.584 0.216 0.000 1.004 9 A CA -0.690 51.494 52.037 0.244 0.000 0.742 9 A CB 0.465 19.536 19.000 0.118 0.000 1.250 9 A HN 0.138 nan 8.150 nan 0.000 0.406 10 T N 1.187 115.886 114.554 0.241 0.000 2.991 10 T HA 0.511 4.876 4.350 0.025 0.000 0.303 10 T C -0.633 174.154 174.700 0.146 0.000 1.015 10 T CA -0.561 61.625 62.100 0.143 0.000 1.007 10 T CB 1.709 70.621 68.868 0.073 0.000 1.034 10 T HN 0.701 nan 8.240 nan 0.000 0.446 11 K N 2.710 123.174 120.400 0.107 0.000 2.248 11 K HA 0.602 4.937 4.320 0.025 0.000 0.281 11 K C -1.051 175.681 176.600 0.220 0.000 1.054 11 K CA -0.535 55.833 56.287 0.134 0.000 0.903 11 K CB 0.632 33.154 32.500 0.037 0.000 1.077 11 K HN 0.411 nan 8.250 nan 0.000 0.474 12 V N 3.299 123.374 119.914 0.268 0.000 2.495 12 V HA 0.567 4.702 4.120 0.025 0.000 0.298 12 V C -0.354 175.843 176.094 0.171 0.000 1.031 12 V CA -0.910 61.530 62.300 0.232 0.000 0.871 12 V CB 1.451 33.426 31.823 0.253 0.000 0.988 12 V HN 0.927 nan 8.190 nan 0.000 0.432 13 A N 4.348 127.126 122.820 -0.071 0.000 2.325 13 A HA 0.897 5.232 4.320 0.025 0.000 0.333 13 A C -0.855 176.725 177.584 -0.008 0.000 1.155 13 A CA -0.580 51.281 52.037 -0.293 0.000 0.814 13 A CB 1.656 20.136 19.000 -0.867 0.000 1.206 13 A HN 0.697 nan 8.150 nan 0.000 0.482 14 V N 1.503 121.409 119.914 -0.013 0.000 2.443 14 V HA 0.610 4.744 4.120 0.025 0.000 0.293 14 V C 0.283 176.382 176.094 0.008 0.000 1.021 14 V CA -0.355 61.972 62.300 0.045 0.000 0.848 14 V CB 1.184 32.992 31.823 -0.026 0.000 0.998 14 V HN 1.181 nan 8.190 nan 0.000 0.424 15 A N 3.339 126.181 122.820 0.038 0.000 2.276 15 A HA 0.752 5.087 4.320 0.025 0.000 0.316 15 A C 0.970 178.570 177.584 0.027 0.000 1.229 15 A CA 0.198 52.249 52.037 0.023 0.000 0.851 15 A CB 0.700 19.723 19.000 0.038 0.000 1.165 15 A HN 2.113 nan 8.150 nan 0.000 0.513 16 G N 0.813 109.612 108.800 -0.002 0.000 2.207 16 G HA2 0.124 4.099 3.960 0.025 0.000 0.216 16 G HA3 0.124 4.099 3.960 0.025 0.000 0.216 16 G C 0.802 175.694 174.900 -0.013 0.000 1.053 16 G CA 0.428 45.519 45.100 -0.016 0.000 0.764 16 G HN 1.907 nan 8.290 nan 0.000 0.495 17 A N 0.067 122.872 122.820 -0.026 0.000 2.119 17 A HA 0.348 4.683 4.320 0.025 0.000 0.217 17 A C 2.460 180.095 177.584 0.085 0.000 1.153 17 A CA 2.346 54.384 52.037 0.001 0.000 0.692 17 A CB -0.289 18.698 19.000 -0.022 0.000 0.799 17 A HN 1.809 nan 8.150 nan 0.000 0.458 18 S N -0.900 114.761 115.700 -0.066 0.000 2.548 18 S HA 0.350 4.835 4.470 0.025 0.000 0.215 18 S C 1.090 175.616 174.600 -0.124 0.000 0.976 18 S CA 0.353 58.411 58.200 -0.236 0.000 0.908 18 S CB -0.382 62.426 63.200 -0.653 0.000 0.781 18 S HN 0.587 nan 8.310 nan 0.000 0.519 19 G N 0.003 108.796 108.800 -0.011 0.000 2.588 19 G HA2 0.417 4.392 3.960 0.025 0.000 0.281 19 G HA3 0.417 4.392 3.960 0.025 0.000 0.281 19 G C 0.161 175.141 174.900 0.132 0.000 1.236 19 G CA -0.551 44.519 45.100 -0.050 0.000 0.969 19 G HN 0.190 nan 8.290 nan 0.000 0.504 20 Y N 0.353 120.736 120.300 0.138 0.000 2.145 20 Y HA -0.076 4.489 4.550 0.025 0.000 0.286 20 Y C 3.044 178.966 175.900 0.037 0.000 1.145 20 Y CA 1.296 59.464 58.100 0.114 0.000 1.148 20 Y CB -0.861 37.636 38.460 0.061 0.000 0.981 20 Y HN 0.435 nan 8.280 nan 0.000 0.507 21 A N -0.150 122.777 122.820 0.178 0.000 1.898 21 A HA -0.028 4.306 4.320 0.025 0.000 0.216 21 A C 2.630 180.218 177.584 0.007 0.000 1.181 21 A CA 1.587 53.670 52.037 0.076 0.000 0.620 21 A CB -1.406 17.640 19.000 0.077 0.000 0.819 21 A HN 0.446 nan 8.150 nan 0.000 0.442 22 G N -0.547 108.265 108.800 0.021 0.000 2.422 22 G HA2 0.038 4.013 3.960 0.025 0.000 0.218 22 G HA3 0.038 4.013 3.960 0.025 0.000 0.218 22 G C 1.465 176.293 174.900 -0.121 0.000 1.146 22 G CA 1.221 46.302 45.100 -0.030 0.000 0.769 22 G HN 0.685 nan 8.290 nan 0.000 0.547 23 G N 0.251 108.940 108.800 -0.185 0.000 2.421 23 G HA2 -0.044 3.931 3.960 0.025 0.000 0.217 23 G HA3 -0.044 3.931 3.960 0.025 0.000 0.217 23 G C 1.583 176.317 174.900 -0.276 0.000 1.143 23 G CA 1.101 45.828 45.100 -0.622 0.000 0.784 23 G HN 0.486 nan 8.290 nan 0.000 0.541 24 E N 0.352 120.479 120.200 -0.123 0.000 2.152 24 E HA 0.047 4.412 4.350 0.025 0.000 0.192 24 E C 2.338 178.849 176.600 -0.148 0.000 0.983 24 E CA 0.331 56.679 56.400 -0.087 0.000 0.818 24 E CB -0.238 29.433 29.700 -0.049 0.000 0.758 24 E HN 0.490 nan 8.360 nan 0.000 0.467 25 I N 0.095 120.541 120.570 -0.208 0.000 2.179 25 I HA -0.274 3.911 4.170 0.025 0.000 0.242 25 I C 2.135 178.055 176.117 -0.327 0.000 1.088 25 I CA 0.894 61.989 61.300 -0.342 0.000 1.357 25 I CB -0.210 37.460 38.000 -0.549 0.000 1.051 25 I HN 0.162 nan 8.210 nan 0.000 0.409 26 L N 0.156 121.208 121.223 -0.285 0.000 2.046 26 L HA -0.233 4.122 4.340 0.025 0.000 0.208 26 L C 2.769 179.496 176.870 -0.238 0.000 1.077 26 L CA 1.339 56.022 54.840 -0.262 0.000 0.747 26 L CB -0.588 41.321 42.059 -0.250 0.000 0.896 26 L HN 0.225 nan 8.230 nan 0.000 0.432 27 R N 0.553 120.935 120.500 -0.197 0.000 2.083 27 R HA -0.185 4.170 4.340 0.025 0.000 0.237 27 R C 2.310 178.543 176.300 -0.111 0.000 1.137 27 R CA 1.557 57.577 56.100 -0.134 0.000 0.951 27 R CB -0.231 30.041 30.300 -0.047 0.000 0.851 27 R HN 0.299 nan 8.270 nan 0.000 0.434 28 L N 0.469 121.629 121.223 -0.105 0.000 2.109 28 L HA -0.139 4.216 4.340 0.025 0.000 0.207 28 L C 2.406 179.264 176.870 -0.020 0.000 1.086 28 L CA 0.876 55.686 54.840 -0.050 0.000 0.760 28 L CB -0.297 41.736 42.059 -0.044 0.000 0.910 28 L HN 0.268 nan 8.230 nan 0.000 0.437 29 L N -0.559 120.603 121.223 -0.102 0.000 2.083 29 L HA -0.225 4.130 4.340 0.025 0.000 0.209 29 L C 2.481 179.226 176.870 -0.208 0.000 1.083 29 L CA 1.100 55.885 54.840 -0.091 0.000 0.752 29 L CB -0.429 41.531 42.059 -0.165 0.000 0.899 29 L HN 0.282 nan 8.230 nan 0.000 0.433 30 L N -0.399 120.614 121.223 -0.349 0.000 2.131 30 L HA -0.126 4.229 4.340 0.025 0.000 0.210 30 L C 2.180 178.939 176.870 -0.185 0.000 1.092 30 L CA 1.247 55.769 54.840 -0.531 0.000 0.759 30 L CB -0.634 41.207 42.059 -0.364 0.000 0.903 30 L HN 0.320 nan 8.230 nan 0.000 0.435 31 G N -2.955 105.819 108.800 -0.043 0.000 3.189 31 G HA2 -0.056 3.918 3.960 0.025 0.000 0.225 31 G HA3 -0.056 3.918 3.960 0.025 0.000 0.225 31 G C 0.383 175.343 174.900 0.100 0.000 1.159 31 G CA -0.303 44.821 45.100 0.039 0.000 0.763 31 G HN 0.201 nan 8.290 nan 0.000 0.549 32 H N 1.678 120.782 119.070 0.057 0.000 2.610 32 H HA 0.175 4.746 4.556 0.025 0.000 0.336 32 H C -1.346 174.043 175.328 0.101 0.000 1.087 32 H CA -1.655 54.449 56.048 0.094 0.000 1.405 32 H CB 2.381 32.223 29.762 0.134 0.000 1.460 32 H HN -0.037 nan 8.280 nan 0.000 0.538 33 P HA -0.112 nan 4.420 nan 0.000 0.220 33 P C 0.968 178.331 177.300 0.105 0.000 1.148 33 P CA 1.399 64.536 63.100 0.061 0.000 0.803 33 P CB 0.091 31.754 31.700 -0.063 0.000 0.782 34 A N -1.288 121.688 122.820 0.259 0.000 2.014 34 A HA -0.169 4.166 4.320 0.025 0.000 0.218 34 A C 2.258 179.873 177.584 0.052 0.000 1.163 34 A CA 0.833 52.837 52.037 -0.054 0.000 0.652 34 A CB -1.598 17.140 19.000 -0.436 0.000 0.808 34 A HN 0.125 nan 8.150 nan 0.000 0.449 35 Y N 0.546 120.892 120.300 0.076 0.000 2.163 35 Y HA -0.030 4.534 4.550 0.025 0.000 0.288 35 Y C 2.630 178.550 175.900 0.034 0.000 1.136 35 Y CA 1.215 59.348 58.100 0.055 0.000 1.147 35 Y CB -0.424 38.082 38.460 0.076 0.000 0.987 35 Y HN 0.303 nan 8.280 nan 0.000 0.509 36 A N 0.443 123.339 122.820 0.128 0.000 1.908 36 A HA -0.235 4.099 4.320 0.025 0.000 0.218 36 A C 1.593 179.137 177.584 -0.066 0.000 1.181 36 A CA 2.115 54.168 52.037 0.026 0.000 0.627 36 A CB -0.941 18.097 19.000 0.064 0.000 0.818 36 A HN 0.680 nan 8.150 nan 0.000 0.445 37 D N -2.565 117.793 120.400 -0.069 0.000 2.342 37 D HA 0.320 4.975 4.640 0.025 0.000 0.221 37 D C 1.046 177.283 176.300 -0.105 0.000 1.101 37 D CA 0.727 54.676 54.000 -0.085 0.000 0.837 37 D CB -0.562 40.190 40.800 -0.080 0.000 0.938 37 D HN 0.800 nan 8.370 nan 0.000 0.508 38 G N 0.987 109.701 108.800 -0.143 0.000 2.162 38 G HA2 -0.385 3.590 3.960 0.025 0.000 0.260 38 G HA3 -0.385 3.590 3.960 0.025 0.000 0.260 38 G C 1.216 176.068 174.900 -0.080 0.000 0.976 38 G CA 0.268 45.281 45.100 -0.145 0.000 0.655 38 G HN 0.417 nan 8.290 nan 0.000 0.533 39 R N -0.911 119.545 120.500 -0.073 0.000 2.235 39 R HA 0.235 4.590 4.340 0.025 0.000 0.213 39 R C 1.049 177.407 176.300 0.096 0.000 1.059 39 R CA 0.742 56.829 56.100 -0.021 0.000 0.997 39 R CB 0.187 30.398 30.300 -0.148 0.000 0.884 39 R HN 0.491 nan 8.270 nan 0.000 0.462 40 L N 1.378 122.652 121.223 0.085 0.000 2.356 40 L HA 0.433 4.788 4.340 0.025 0.000 0.277 40 L C -1.235 175.735 176.870 0.167 0.000 0.996 40 L CA -0.926 54.036 54.840 0.203 0.000 0.822 40 L CB 1.310 43.521 42.059 0.253 0.000 1.256 40 L HN -0.196 nan 8.230 nan 0.000 0.413 41 R N 5.133 125.738 120.500 0.174 0.000 2.445 41 R HA 0.561 4.916 4.340 0.025 0.000 0.308 41 R C -0.972 175.466 176.300 0.230 0.000 0.961 41 R CA -0.508 55.693 56.100 0.168 0.000 0.862 41 R CB 1.568 31.928 30.300 0.099 0.000 1.144 41 R HN 0.560 nan 8.270 nan 0.000 0.447 42 I N 2.496 123.231 120.570 0.275 0.000 2.301 42 I HA 0.304 4.489 4.170 0.025 0.000 0.292 42 I C 1.061 177.283 176.117 0.176 0.000 1.046 42 I CA 0.163 61.587 61.300 0.205 0.000 1.282 42 I CB 1.355 39.447 38.000 0.154 0.000 1.409 42 I HN 0.776 nan 8.210 nan 0.000 0.484 43 G N 4.443 113.365 108.800 0.204 0.000 3.411 43 G HA2 0.548 4.523 3.960 0.025 0.000 0.186 43 G HA3 0.548 4.523 3.960 0.025 0.000 0.186 43 G C 0.022 175.031 174.900 0.181 0.000 1.766 43 G CA -0.179 45.081 45.100 0.267 0.000 0.971 43 G HN 0.670 nan 8.290 nan 0.000 0.590 44 A N -0.463 122.480 122.820 0.205 0.000 2.440 44 A HA 0.578 4.913 4.320 0.025 0.000 0.251 44 A C -0.363 177.201 177.584 -0.034 0.000 1.089 44 A CA 0.007 52.076 52.037 0.053 0.000 0.779 44 A CB -0.171 18.850 19.000 0.035 0.000 1.022 44 A HN 0.420 nan 8.150 nan 0.000 0.492 45 L N 3.229 124.444 121.223 -0.014 0.000 2.319 45 L HA 0.510 4.865 4.340 0.025 0.000 0.281 45 L C 0.342 177.195 176.870 -0.028 0.000 1.005 45 L CA -0.458 54.365 54.840 -0.028 0.000 0.828 45 L CB 1.730 43.772 42.059 -0.028 0.000 1.227 45 L HN 0.871 nan 8.230 nan 0.000 0.415 46 T N 0.267 114.802 114.554 -0.031 0.000 2.908 46 T HA 0.907 5.272 4.350 0.025 0.000 0.290 46 T C -0.546 174.128 174.700 -0.044 0.000 1.034 46 T CA -0.752 61.331 62.100 -0.028 0.000 1.010 46 T CB 2.532 71.393 68.868 -0.011 0.000 1.068 46 T HN 0.696 nan 8.240 nan 0.000 0.481 47 A N 0.899 123.688 122.820 -0.052 0.000 2.488 47 A HA 0.834 5.169 4.320 0.025 0.000 0.295 47 A C 0.979 178.541 177.584 -0.037 0.000 1.045 47 A CA -0.405 51.592 52.037 -0.066 0.000 0.703 47 A CB 0.972 19.885 19.000 -0.146 0.000 1.271 47 A HN 1.454 nan 8.150 nan 0.000 0.400 48 A N 1.350 124.163 122.820 -0.012 0.000 1.883 48 A HA 0.159 4.494 4.320 0.025 0.000 0.217 48 A C 1.677 179.260 177.584 -0.002 0.000 1.186 48 A CA 2.394 54.438 52.037 0.011 0.000 0.624 48 A CB -1.233 17.793 19.000 0.044 0.000 0.822 48 A HN 1.950 nan 8.150 nan 0.000 0.444 49 T N -3.022 111.520 114.554 -0.020 0.000 2.802 49 T HA 0.345 4.710 4.350 0.025 0.000 0.305 49 T C 0.527 175.214 174.700 -0.020 0.000 1.053 49 T CA 0.342 62.431 62.100 -0.019 0.000 1.058 49 T CB 0.594 69.444 68.868 -0.030 0.000 0.988 49 T HN 0.762 nan 8.240 nan 0.000 0.539 50 S N 0.234 115.944 115.700 0.016 0.000 3.348 50 S HA -0.115 4.370 4.470 0.025 0.000 0.366 50 S C 0.506 175.129 174.600 0.039 0.000 0.953 50 S CA 0.240 58.476 58.200 0.059 0.000 1.255 50 S CB -2.030 61.279 63.200 0.181 0.000 0.906 50 S HN 1.315 nan 8.310 nan 0.000 0.495 51 A N 0.290 123.121 122.820 0.018 0.000 2.362 51 A HA 0.639 4.974 4.320 0.025 0.000 0.276 51 A C 1.481 179.083 177.584 0.031 0.000 1.153 51 A CA 0.416 52.462 52.037 0.015 0.000 0.813 51 A CB 0.268 19.273 19.000 0.009 0.000 1.081 51 A HN 1.701 nan 8.150 nan 0.000 0.507 52 G N 1.604 110.427 108.800 0.037 0.000 2.391 52 G HA2 -0.163 3.812 3.960 0.025 0.000 0.204 52 G HA3 -0.163 3.812 3.960 0.025 0.000 0.204 52 G C 0.747 175.675 174.900 0.047 0.000 1.012 52 G CA 0.369 45.491 45.100 0.037 0.000 0.651 52 G HN 1.825 nan 8.290 nan 0.000 0.494 53 S N 0.905 116.650 115.700 0.075 0.000 2.587 53 S HA 0.517 5.002 4.470 0.025 0.000 0.260 53 S C 0.618 175.270 174.600 0.087 0.000 1.353 53 S CA 0.811 59.060 58.200 0.083 0.000 0.995 53 S CB 0.974 64.250 63.200 0.127 0.000 0.912 53 S HN 1.653 nan 8.310 nan 0.000 0.568 54 T N -1.159 113.428 114.554 0.055 0.000 2.918 54 T HA 0.425 4.790 4.350 0.025 0.000 0.283 54 T C 0.939 175.700 174.700 0.101 0.000 1.001 54 T CA -0.873 61.258 62.100 0.051 0.000 1.041 54 T CB 0.906 69.793 68.868 0.031 0.000 1.028 54 T HN 0.457 nan 8.240 nan 0.000 0.511 55 L N 2.460 123.731 121.223 0.079 0.000 2.079 55 L HA 0.134 4.488 4.340 0.025 0.000 0.210 55 L C 2.609 179.546 176.870 0.112 0.000 1.081 55 L CA 2.403 57.321 54.840 0.129 0.000 0.752 55 L CB -1.232 40.851 42.059 0.039 0.000 0.896 55 L HN 1.011 nan 8.230 nan 0.000 0.433 56 G N -1.368 107.460 108.800 0.047 0.000 2.499 56 G HA2 -0.288 3.687 3.960 0.025 0.000 0.221 56 G HA3 -0.288 3.687 3.960 0.025 0.000 0.221 56 G C 1.436 176.322 174.900 -0.023 0.000 1.109 56 G CA 0.956 46.074 45.100 0.029 0.000 0.749 56 G HN 0.552 nan 8.290 nan 0.000 0.568 57 E N -0.732 119.399 120.200 -0.116 0.000 2.285 57 E HA -0.023 4.342 4.350 0.025 0.000 0.194 57 E C 1.998 178.340 176.600 -0.430 0.000 0.997 57 E CA 0.514 56.743 56.400 -0.284 0.000 0.845 57 E CB 0.020 29.490 29.700 -0.383 0.000 0.782 57 E HN 0.570 nan 8.360 nan 0.000 0.491 58 H N -1.216 117.786 119.070 -0.112 0.000 2.460 58 H HA 0.139 4.710 4.556 0.025 0.000 0.297 58 H C 0.430 175.576 175.328 -0.304 0.000 1.023 58 H CA 0.701 56.589 56.048 -0.267 0.000 1.321 58 H CB 0.665 30.175 29.762 -0.420 0.000 1.455 58 H HN 0.088 nan 8.280 nan 0.000 0.539 59 H N 1.320 120.492 119.070 0.170 0.000 2.423 59 H HA 0.156 4.727 4.556 0.025 0.000 0.237 59 H C -1.843 173.547 175.328 0.103 0.000 1.391 59 H CA -1.881 54.275 56.048 0.180 0.000 1.453 59 H CB 1.384 31.170 29.762 0.040 0.000 1.484 59 H HN 0.227 nan 8.280 nan 0.000 0.505 60 P HA -0.172 nan 4.420 nan 0.000 0.225 60 P C 1.382 178.789 177.300 0.178 0.000 1.148 60 P CA 1.110 64.306 63.100 0.160 0.000 0.779 60 P CB 0.083 31.855 31.700 0.120 0.000 0.780 61 H N -0.593 118.524 119.070 0.078 0.000 2.495 61 H HA 0.069 4.640 4.556 0.025 0.000 0.287 61 H C 0.881 176.228 175.328 0.031 0.000 1.033 61 H CA 0.264 56.339 56.048 0.045 0.000 1.307 61 H CB -1.041 28.741 29.762 0.033 0.000 1.401 61 H HN 0.171 nan 8.280 nan 0.000 0.555 62 L N 3.516 124.532 121.223 -0.345 0.000 2.719 62 L HA 0.108 4.463 4.340 0.025 0.000 0.236 62 L C 1.539 178.351 176.870 -0.097 0.000 1.285 62 L CA 0.018 54.683 54.840 -0.292 0.000 1.222 62 L CB 0.396 42.222 42.059 -0.390 0.000 1.493 62 L HN 0.273 nan 8.230 nan 0.000 0.415 63 T N -2.260 112.278 114.554 -0.025 0.000 2.833 63 T HA -0.076 4.289 4.350 0.025 0.000 0.269 63 T C -0.478 174.260 174.700 0.062 0.000 1.054 63 T CA 0.728 62.844 62.100 0.027 0.000 1.135 63 T CB -1.016 67.875 68.868 0.039 0.000 0.869 63 T HN 0.251 nan 8.240 nan 0.000 0.466 64 P HA 0.134 nan 4.420 nan 0.000 0.222 64 P C 1.003 178.411 177.300 0.180 0.000 1.147 64 P CA 0.756 63.920 63.100 0.106 0.000 0.790 64 P CB -0.179 31.565 31.700 0.073 0.000 0.780 65 L N -2.397 118.862 121.223 0.060 0.000 2.728 65 L HA 0.329 4.684 4.340 0.025 0.000 0.238 65 L C 2.001 178.798 176.870 -0.121 0.000 1.143 65 L CA -0.046 54.754 54.840 -0.066 0.000 0.937 65 L CB -0.411 41.586 42.059 -0.103 0.000 1.225 65 L HN -0.130 nan 8.230 nan 0.000 0.507 66 A N 0.644 123.498 122.820 0.057 0.000 1.978 66 A HA -0.230 4.105 4.320 0.025 0.000 0.220 66 A C 2.109 179.724 177.584 0.052 0.000 1.170 66 A CA 1.766 53.837 52.037 0.058 0.000 0.636 66 A CB -0.698 18.357 19.000 0.092 0.000 0.810 66 A HN 0.646 nan 8.150 nan 0.000 0.448 67 H N -1.193 117.893 119.070 0.027 0.000 2.555 67 H HA 0.153 4.724 4.556 0.025 0.000 0.269 67 H C 0.082 175.431 175.328 0.035 0.000 0.988 67 H CA 0.125 56.190 56.048 0.028 0.000 1.178 67 H CB -0.315 29.462 29.762 0.027 0.000 1.373 67 H HN 0.169 nan 8.280 nan 0.000 0.588 68 R N 1.706 121.932 120.500 -0.457 0.000 2.438 68 R HA 0.232 4.587 4.340 0.025 0.000 0.287 68 R C -0.420 175.829 176.300 -0.086 0.000 1.077 68 R CA -0.535 55.390 56.100 -0.292 0.000 1.034 68 R CB 1.575 31.713 30.300 -0.270 0.000 0.993 68 R HN 0.001 nan 8.270 nan 0.000 0.459 69 V N 4.073 123.969 119.914 -0.030 0.000 2.461 69 V HA 0.091 4.226 4.120 0.025 0.000 0.275 69 V C 0.581 176.679 176.094 0.007 0.000 1.047 69 V CA -0.651 61.654 62.300 0.009 0.000 0.955 69 V CB 1.489 33.326 31.823 0.024 0.000 0.988 69 V HN 0.388 nan 8.190 nan 0.000 0.471 70 V N 5.434 125.359 119.914 0.018 0.000 2.521 70 V HA 0.175 4.310 4.120 0.025 0.000 0.286 70 V C 0.471 176.568 176.094 0.004 0.000 1.034 70 V CA -0.136 62.163 62.300 -0.001 0.000 1.045 70 V CB 0.377 32.183 31.823 -0.027 0.000 0.974 70 V HN 0.924 nan 8.190 nan 0.000 0.480 71 E N 6.568 126.769 120.200 0.000 0.000 2.239 71 E HA 0.425 4.790 4.350 0.025 0.000 0.261 71 E C -2.429 174.174 176.600 0.005 0.000 1.016 71 E CA -2.010 54.396 56.400 0.010 0.000 0.882 71 E CB 1.249 30.960 29.700 0.020 0.000 1.190 71 E HN 0.481 nan 8.360 nan 0.000 0.415 72 P HA -0.004 nan 4.420 nan 0.000 0.271 72 P C -0.719 176.590 177.300 0.016 0.000 1.218 72 P CA -0.125 62.983 63.100 0.013 0.000 0.780 72 P CB 0.496 32.206 31.700 0.017 0.000 0.901 73 T N 3.559 118.124 114.554 0.020 0.000 2.776 73 T HA 0.247 4.612 4.350 0.025 0.000 0.292 73 T C -0.030 174.691 174.700 0.035 0.000 0.921 73 T CA 0.204 62.322 62.100 0.029 0.000 1.038 73 T CB -0.332 68.562 68.868 0.043 0.000 0.910 73 T HN 0.399 nan 8.240 nan 0.000 0.536 74 E N 0.692 120.911 120.200 0.032 0.000 2.366 74 E HA 0.510 4.875 4.350 0.025 0.000 0.278 74 E C 0.530 177.151 176.600 0.035 0.000 0.923 74 E CA -0.797 55.622 56.400 0.030 0.000 0.761 74 E CB 1.606 31.322 29.700 0.027 0.000 1.231 74 E HN 0.422 nan 8.360 nan 0.000 0.443 75 A N 1.802 124.642 122.820 0.034 0.000 1.972 75 A HA -0.106 4.229 4.320 0.025 0.000 0.219 75 A C 2.006 179.616 177.584 0.044 0.000 1.169 75 A CA 1.997 54.057 52.037 0.039 0.000 0.635 75 A CB -0.498 18.523 19.000 0.035 0.000 0.810 75 A HN 0.623 nan 8.150 nan 0.000 0.446 76 A N -0.461 122.383 122.820 0.039 0.000 1.933 76 A HA 0.007 4.342 4.320 0.025 0.000 0.218 76 A C 2.183 179.802 177.584 0.058 0.000 1.175 76 A CA 1.743 53.805 52.037 0.041 0.000 0.628 76 A CB -0.804 18.215 19.000 0.030 0.000 0.814 76 A HN 0.383 nan 8.150 nan 0.000 0.444 77 V N -0.048 119.901 119.914 0.058 0.000 2.358 77 V HA -0.215 3.920 4.120 0.025 0.000 0.246 77 V C 2.450 178.615 176.094 0.118 0.000 1.047 77 V CA 1.818 64.163 62.300 0.076 0.000 1.035 77 V CB -0.690 31.163 31.823 0.051 0.000 0.658 77 V HN 0.560 nan 8.190 nan 0.000 0.452 78 L N 0.006 121.278 121.223 0.081 0.000 2.313 78 L HA 0.154 4.509 4.340 0.025 0.000 0.214 78 L C 1.710 178.713 176.870 0.223 0.000 1.119 78 L CA 0.516 55.395 54.840 0.064 0.000 0.809 78 L CB -0.813 41.254 42.059 0.014 0.000 0.933 78 L HN 0.464 nan 8.230 nan 0.000 0.449 79 G N -1.098 107.801 108.800 0.165 0.000 2.716 79 G HA2 0.303 4.278 3.960 0.025 0.000 0.251 79 G HA3 0.303 4.278 3.960 0.025 0.000 0.251 79 G C 1.021 176.004 174.900 0.138 0.000 1.224 79 G CA 0.185 45.365 45.100 0.133 0.000 0.891 79 G HN 0.400 nan 8.290 nan 0.000 0.561 80 G N -1.225 107.589 108.800 0.023 0.000 2.155 80 G HA2 -0.215 3.760 3.960 0.025 0.000 0.257 80 G HA3 -0.215 3.760 3.960 0.025 0.000 0.257 80 G C 0.198 174.930 174.900 -0.280 0.000 0.983 80 G CA 0.988 46.021 45.100 -0.113 0.000 0.676 80 G HN 1.031 nan 8.290 nan 0.000 0.528 81 H N -0.581 118.486 119.070 -0.006 0.000 2.569 81 H HA 0.482 5.053 4.556 0.025 0.000 0.357 81 H C 0.655 175.965 175.328 -0.031 0.000 1.153 81 H CA -0.578 55.466 56.048 -0.006 0.000 1.193 81 H CB 1.440 31.205 29.762 0.006 0.000 1.602 81 H HN 0.021 nan 8.280 nan 0.000 0.523 82 D N 1.101 121.540 120.400 0.065 0.000 2.224 82 D HA 0.086 4.740 4.640 0.025 0.000 0.205 82 D C 0.186 176.455 176.300 -0.052 0.000 0.965 82 D CA 0.820 54.814 54.000 -0.010 0.000 0.852 82 D CB 0.482 41.267 40.800 -0.025 0.000 0.947 82 D HN 0.507 nan 8.370 nan 0.000 0.494 83 A N 0.402 123.209 122.820 -0.020 0.000 2.488 83 A HA 0.534 4.869 4.320 0.025 0.000 0.298 83 A C -1.124 176.396 177.584 -0.108 0.000 1.044 83 A CA -0.528 51.427 52.037 -0.137 0.000 0.693 83 A CB 2.141 21.020 19.000 -0.201 0.000 1.272 83 A HN -0.088 nan 8.150 nan 0.000 0.402 84 V N 2.569 122.365 119.914 -0.196 0.000 2.482 84 V HA 0.432 4.567 4.120 0.025 0.000 0.295 84 V C -1.126 174.863 176.094 -0.176 0.000 1.026 84 V CA -0.294 61.936 62.300 -0.117 0.000 0.856 84 V CB 1.178 32.961 31.823 -0.068 0.000 1.001 84 V HN 0.743 nan 8.190 nan 0.000 0.424 85 F N 5.177 125.106 119.950 -0.034 0.000 2.410 85 F HA 0.563 5.104 4.527 0.024 0.000 0.348 85 F C 0.231 176.037 175.800 0.009 0.000 1.106 85 F CA -0.441 57.556 58.000 -0.005 0.000 1.163 85 F CB 1.020 40.012 39.000 -0.013 0.000 1.129 85 F HN 0.201 nan 8.300 nan 0.000 0.516 86 L N 4.039 125.382 121.223 0.201 0.000 2.298 86 L HA 0.626 4.981 4.340 0.025 0.000 0.284 86 L C -0.149 176.809 176.870 0.147 0.000 1.013 86 L CA -0.769 54.162 54.840 0.152 0.000 0.824 86 L CB 1.551 43.700 42.059 0.150 0.000 1.221 86 L HN 0.730 nan 8.230 nan 0.000 0.418 87 A N 6.247 129.131 122.820 0.107 0.000 3.064 87 A HA 0.742 5.077 4.320 0.025 0.000 0.339 87 A C -0.551 177.055 177.584 0.038 0.000 1.078 87 A CA -0.236 51.851 52.037 0.083 0.000 0.869 87 A CB 0.146 19.188 19.000 0.069 0.000 1.067 87 A HN 0.637 nan 8.150 nan 0.000 0.480 88 L N 0.587 121.827 121.223 0.029 0.000 2.309 88 L HA 0.582 4.937 4.340 0.025 0.000 0.261 88 L C -2.339 174.470 176.870 -0.101 0.000 1.021 88 L CA -2.503 52.298 54.840 -0.064 0.000 0.823 88 L CB 2.064 44.101 42.059 -0.037 0.000 1.366 88 L HN 0.251 nan 8.230 nan 0.000 0.423 89 P HA 0.059 nan 4.420 nan 0.000 0.271 89 P C -0.922 176.355 177.300 -0.039 0.000 1.233 89 P CA -0.245 62.728 63.100 -0.210 0.000 0.789 89 P CB 0.189 31.650 31.700 -0.398 0.000 0.951 90 H N 0.155 119.294 119.070 0.116 0.000 2.871 90 H HA 0.174 4.745 4.556 0.025 0.000 0.355 90 H C 1.085 176.575 175.328 0.271 0.000 1.092 90 H CA 0.493 56.660 56.048 0.197 0.000 1.420 90 H CB -0.137 29.781 29.762 0.261 0.000 1.400 90 H HN 0.772 nan 8.280 nan 0.000 0.604 91 G N 2.886 111.866 108.800 0.301 0.000 2.299 91 G HA2 -0.313 3.662 3.960 0.025 0.000 0.237 91 G HA3 -0.313 3.662 3.960 0.025 0.000 0.237 91 G C 1.068 176.030 174.900 0.103 0.000 1.027 91 G CA 0.438 45.642 45.100 0.172 0.000 0.619 91 G HN 0.813 nan 8.290 nan 0.000 0.513 92 H N 0.914 119.987 119.070 0.004 0.000 2.372 92 H HA -0.012 4.559 4.556 0.025 0.000 0.301 92 H C 3.028 178.379 175.328 0.038 0.000 1.065 92 H CA 1.863 57.920 56.048 0.015 0.000 1.364 92 H CB 0.007 29.780 29.762 0.020 0.000 1.406 92 H HN 0.638 nan 8.280 nan 0.000 0.521 93 S N 1.137 116.948 115.700 0.186 0.000 2.402 93 S HA -0.068 4.417 4.470 0.025 0.000 0.229 93 S C 2.426 177.147 174.600 0.200 0.000 1.021 93 S CA 0.692 59.002 58.200 0.183 0.000 0.974 93 S CB -0.255 63.060 63.200 0.192 0.000 0.800 93 S HN 0.405 nan 8.310 nan 0.000 0.484 94 A N 1.672 124.509 122.820 0.029 0.000 1.892 94 A HA -0.045 4.290 4.320 0.025 0.000 0.218 94 A C 2.445 180.081 177.584 0.087 0.000 1.188 94 A CA 2.146 54.165 52.037 -0.029 0.000 0.631 94 A CB -1.329 17.515 19.000 -0.260 0.000 0.822 94 A HN 0.524 nan 8.150 nan 0.000 0.447 95 V N -0.703 119.237 119.914 0.043 0.000 2.307 95 V HA -0.183 3.952 4.120 0.025 0.000 0.245 95 V C 2.453 178.589 176.094 0.069 0.000 1.045 95 V CA 1.727 64.048 62.300 0.035 0.000 1.024 95 V CB -0.747 31.067 31.823 -0.016 0.000 0.651 95 V HN 0.484 nan 8.190 nan 0.000 0.449 96 L N 0.636 121.915 121.223 0.093 0.000 2.083 96 L HA -0.072 4.283 4.340 0.025 0.000 0.209 96 L C 2.513 179.455 176.870 0.120 0.000 1.083 96 L CA 2.160 57.060 54.840 0.100 0.000 0.752 96 L CB -1.238 40.890 42.059 0.115 0.000 0.899 96 L HN 0.298 nan 8.230 nan 0.000 0.433 97 A N -1.654 121.277 122.820 0.184 0.000 1.969 97 A HA -0.237 4.098 4.320 0.025 0.000 0.218 97 A C 2.200 179.861 177.584 0.129 0.000 1.169 97 A CA 1.454 53.615 52.037 0.206 0.000 0.635 97 A CB -0.390 18.831 19.000 0.369 0.000 0.810 97 A HN 0.552 nan 8.150 nan 0.000 0.445 98 Q N -0.742 119.129 119.800 0.118 0.000 2.119 98 Q HA -0.194 4.161 4.340 0.025 0.000 0.201 98 Q C 2.152 178.179 176.000 0.045 0.000 0.972 98 Q CA 1.706 57.553 55.803 0.073 0.000 0.847 98 Q CB -0.120 28.655 28.738 0.062 0.000 0.903 98 Q HN 0.795 nan 8.270 nan 0.000 0.433 99 Q N -0.292 119.536 119.800 0.047 0.000 2.331 99 Q HA 0.081 4.436 4.340 0.025 0.000 0.203 99 Q C 0.170 176.186 176.000 0.027 0.000 0.944 99 Q CA 0.169 55.992 55.803 0.033 0.000 0.892 99 Q CB 0.334 29.092 28.738 0.033 0.000 0.983 99 Q HN 0.287 nan 8.270 nan 0.000 0.482 100 L N 0.996 122.236 121.223 0.029 0.000 2.399 100 L HA 0.189 4.544 4.340 0.025 0.000 0.266 100 L C 0.317 177.184 176.870 -0.005 0.000 1.114 100 L CA -0.663 54.187 54.840 0.016 0.000 0.804 100 L CB 1.113 43.182 42.059 0.016 0.000 1.146 100 L HN -0.058 nan 8.230 nan 0.000 0.451 101 S N 2.206 117.899 115.700 -0.013 0.000 2.599 101 S HA -0.032 4.453 4.470 0.025 0.000 0.303 101 S C -1.574 172.991 174.600 -0.058 0.000 1.267 101 S CA -0.721 57.460 58.200 -0.031 0.000 1.055 101 S CB 0.369 63.549 63.200 -0.034 0.000 0.790 101 S HN 0.493 nan 8.310 nan 0.000 0.500 102 P HA -0.070 nan 4.420 nan 0.000 0.225 102 P C 0.866 178.087 177.300 -0.131 0.000 1.148 102 P CA 0.784 63.825 63.100 -0.098 0.000 0.779 102 P CB 0.165 31.818 31.700 -0.079 0.000 0.780 103 E N -1.261 118.875 120.200 -0.108 0.000 2.442 103 E HA 0.030 4.395 4.350 0.025 0.000 0.195 103 E C 0.452 176.974 176.600 -0.131 0.000 1.030 103 E CA 0.433 56.763 56.400 -0.117 0.000 0.869 103 E CB -1.170 28.478 29.700 -0.086 0.000 0.857 103 E HN 0.199 nan 8.360 nan 0.000 0.505 104 T N 3.056 117.537 114.554 -0.122 0.000 2.908 104 T HA 0.021 4.385 4.350 0.025 0.000 0.301 104 T C 0.368 174.948 174.700 -0.201 0.000 1.019 104 T CA -0.322 61.701 62.100 -0.129 0.000 1.152 104 T CB 0.514 69.324 68.868 -0.097 0.000 0.966 104 T HN -0.004 nan 8.240 nan 0.000 0.540 105 L N 5.705 126.799 121.223 -0.215 0.000 2.530 105 L HA 0.306 4.661 4.340 0.025 0.000 0.273 105 L C -0.534 176.155 176.870 -0.303 0.000 1.141 105 L CA 0.294 54.964 54.840 -0.283 0.000 0.905 105 L CB -0.672 41.214 42.059 -0.288 0.000 1.202 105 L HN 0.518 nan 8.230 nan 0.000 0.473 106 I N 6.686 127.050 120.570 -0.343 0.000 2.339 106 I HA 0.302 4.487 4.170 0.025 0.000 0.290 106 I C -0.493 175.495 176.117 -0.214 0.000 0.994 106 I CA -0.471 60.678 61.300 -0.252 0.000 1.191 106 I CB 1.159 39.044 38.000 -0.192 0.000 1.343 106 I HN 0.465 nan 8.210 nan 0.000 0.458 107 I N 5.370 125.812 120.570 -0.214 0.000 2.359 107 I HA 0.208 4.393 4.170 0.025 0.000 0.284 107 I C -0.348 175.813 176.117 0.073 0.000 1.018 107 I CA -0.168 61.047 61.300 -0.142 0.000 1.173 107 I CB 1.029 38.759 38.000 -0.450 0.000 1.326 107 I HN 0.436 nan 8.210 nan 0.000 0.462 108 D N 5.095 125.623 120.400 0.213 0.000 2.412 108 D HA 0.251 4.906 4.640 0.025 0.000 0.224 108 D C 0.573 176.977 176.300 0.173 0.000 1.093 108 D CA -0.351 53.786 54.000 0.229 0.000 0.850 108 D CB 1.180 42.149 40.800 0.281 0.000 1.046 108 D HN 0.556 nan 8.370 nan 0.000 0.507 109 C N 3.152 122.550 119.300 0.164 0.000 2.456 109 C HA 0.258 4.733 4.460 0.025 0.000 0.279 109 C C 1.584 176.652 174.990 0.130 0.000 1.427 109 C CA 0.213 59.312 59.018 0.135 0.000 1.778 109 C CB -1.076 26.745 27.740 0.134 0.000 1.842 109 C HN 0.659 nan 8.230 nan 0.000 0.531 110 G N -0.470 108.411 108.800 0.134 0.000 2.553 110 G HA2 0.442 4.417 3.960 0.025 0.000 0.278 110 G HA3 0.442 4.417 3.960 0.025 0.000 0.278 110 G C 0.906 175.888 174.900 0.136 0.000 1.349 110 G CA 0.399 45.584 45.100 0.141 0.000 1.037 110 G HN 0.388 nan 8.290 nan 0.000 0.508 111 A N -1.290 121.625 122.820 0.160 0.000 2.220 111 A HA 0.187 4.522 4.320 0.025 0.000 0.211 111 A C 1.742 179.332 177.584 0.010 0.000 1.176 111 A CA 1.202 53.339 52.037 0.168 0.000 0.834 111 A CB -0.088 19.058 19.000 0.244 0.000 0.868 111 A HN 0.484 nan 8.150 nan 0.000 0.488 112 D N -0.044 120.228 120.400 -0.215 0.000 2.149 112 D HA -0.183 4.472 4.640 0.025 0.000 0.194 112 D C 0.605 176.129 176.300 -1.293 0.000 1.001 112 D CA 1.644 55.113 54.000 -0.886 0.000 0.849 112 D CB -0.303 39.946 40.800 -0.919 0.000 0.939 112 D HN 0.567 nan 8.370 nan 0.000 0.449 113 F N -0.593 118.996 119.950 -0.602 0.000 2.639 113 F HA 0.354 4.896 4.527 0.024 0.000 0.302 113 F C 1.828 177.480 175.800 -0.246 0.000 1.097 113 F CA -0.376 57.223 58.000 -0.667 0.000 1.294 113 F CB 0.263 38.465 39.000 -1.329 0.000 1.027 113 F HN -0.238 nan 8.300 nan 0.000 0.550 114 R N 0.042 120.554 120.500 0.020 0.000 2.093 114 R HA 0.116 4.471 4.340 0.025 0.000 0.224 114 R C 0.405 176.785 176.300 0.134 0.000 1.101 114 R CA 0.720 56.939 56.100 0.197 0.000 0.979 114 R CB 0.033 30.490 30.300 0.262 0.000 0.877 114 R HN 0.193 nan 8.270 nan 0.000 0.441 115 L N 0.815 122.119 121.223 0.135 0.000 2.307 115 L HA 0.166 4.521 4.340 0.025 0.000 0.282 115 L C 1.360 178.323 176.870 0.155 0.000 1.051 115 L CA -0.308 54.610 54.840 0.129 0.000 0.804 115 L CB 1.806 43.999 42.059 0.223 0.000 1.197 115 L HN 0.183 nan 8.230 nan 0.000 0.431 116 T N -3.403 111.183 114.554 0.052 0.000 3.065 116 T HA 0.032 4.397 4.350 0.025 0.000 0.252 116 T C 0.363 175.057 174.700 -0.009 0.000 1.099 116 T CA -0.145 61.997 62.100 0.071 0.000 1.063 116 T CB 0.072 68.957 68.868 0.029 0.000 0.948 116 T HN 0.411 nan 8.240 nan 0.000 0.506 117 D N 0.735 121.062 120.400 -0.122 0.000 2.303 117 D HA 0.614 5.269 4.640 0.025 0.000 0.236 117 D C 0.991 177.079 176.300 -0.354 0.000 1.068 117 D CA -0.350 53.559 54.000 -0.153 0.000 0.830 117 D CB 1.810 42.577 40.800 -0.055 0.000 1.109 117 D HN 0.132 nan 8.370 nan 0.000 0.496 118 A N 3.564 126.166 122.820 -0.363 0.000 1.968 118 A HA 0.043 4.378 4.320 0.025 0.000 0.217 118 A C 1.954 179.520 177.584 -0.029 0.000 1.169 118 A CA 1.571 53.395 52.037 -0.356 0.000 0.638 118 A CB -0.240 18.754 19.000 -0.010 0.000 0.812 118 A HN 0.605 nan 8.150 nan 0.000 0.446 119 A N -0.547 122.274 122.820 0.002 0.000 1.929 119 A HA 0.080 4.415 4.320 0.025 0.000 0.216 119 A C 2.183 179.821 177.584 0.090 0.000 1.176 119 A CA 1.577 53.645 52.037 0.052 0.000 0.628 119 A CB -0.726 18.296 19.000 0.036 0.000 0.816 119 A HN 0.320 nan 8.150 nan 0.000 0.444 120 V N -0.973 118.996 119.914 0.092 0.000 2.307 120 V HA -0.247 3.888 4.120 0.025 0.000 0.245 120 V C 2.241 178.494 176.094 0.266 0.000 1.045 120 V CA 1.708 64.116 62.300 0.180 0.000 1.024 120 V CB -0.967 30.923 31.823 0.111 0.000 0.651 120 V HN 0.850 nan 8.190 nan 0.000 0.449 121 W N 1.589 122.910 121.300 0.036 0.000 2.311 121 W HA -0.256 4.419 4.660 0.024 0.000 0.326 121 W C 2.356 179.007 176.519 0.220 0.000 1.239 121 W CA 2.469 59.891 57.345 0.127 0.000 1.258 121 W CB -0.508 28.926 29.460 -0.043 0.000 1.165 121 W HN 0.372 nan 8.180 nan 0.000 0.466 122 E N -0.269 120.091 120.200 0.267 0.000 2.114 122 E HA -0.316 4.049 4.350 0.025 0.000 0.199 122 E C 2.310 178.913 176.600 0.005 0.000 1.008 122 E CA 1.838 58.327 56.400 0.147 0.000 0.810 122 E CB -0.575 29.225 29.700 0.168 0.000 0.739 122 E HN 0.284 nan 8.360 nan 0.000 0.456 123 R N 0.080 120.590 120.500 0.016 0.000 2.081 123 R HA -0.143 4.212 4.340 0.025 0.000 0.235 123 R C 1.733 177.867 176.300 -0.278 0.000 1.131 123 R CA 1.474 57.511 56.100 -0.105 0.000 0.960 123 R CB -0.121 30.138 30.300 -0.067 0.000 0.856 123 R HN 0.156 nan 8.270 nan 0.000 0.436 124 F N -1.955 117.833 119.950 -0.270 0.000 2.754 124 F HA 0.107 4.649 4.527 0.026 0.000 0.297 124 F C 0.863 176.163 175.800 -0.833 0.000 1.122 124 F CA 0.325 58.032 58.000 -0.488 0.000 1.400 124 F CB 0.512 39.202 39.000 -0.516 0.000 1.117 124 F HN 0.026 nan 8.300 nan 0.000 0.587 125 Y N -1.281 118.729 120.300 -0.484 0.000 2.452 125 Y HA 0.326 4.890 4.550 0.024 0.000 0.262 125 Y C 1.779 177.501 175.900 -0.298 0.000 1.089 125 Y CA 0.154 57.849 58.100 -0.674 0.000 1.262 125 Y CB 0.531 38.048 38.460 -1.571 0.000 1.236 125 Y HN -0.102 nan 8.280 nan 0.000 0.512 126 G N 1.646 110.401 108.800 -0.074 0.000 2.221 126 G HA2 -0.236 3.739 3.960 0.025 0.000 0.265 126 G HA3 -0.236 3.739 3.960 0.025 0.000 0.265 126 G C -0.015 174.967 174.900 0.136 0.000 1.041 126 G CA 0.585 45.702 45.100 0.028 0.000 0.807 126 G HN 0.491 nan 8.290 nan 0.000 0.502 127 S N -1.957 113.885 115.700 0.236 0.000 2.685 127 S HA 0.805 5.290 4.470 0.025 0.000 0.282 127 S C -0.041 174.805 174.600 0.410 0.000 1.159 127 S CA -0.020 58.378 58.200 0.331 0.000 0.833 127 S CB 1.619 65.071 63.200 0.421 0.000 1.151 127 S HN 0.847 nan 8.310 nan 0.000 0.485 128 S N 1.807 117.666 115.700 0.265 0.000 2.537 128 S HA 0.086 4.571 4.470 0.025 0.000 0.286 128 S C 0.244 174.902 174.600 0.098 0.000 1.299 128 S CA -0.163 58.146 58.200 0.183 0.000 1.067 128 S CB -0.456 62.785 63.200 0.068 0.000 0.864 128 S HN 0.688 nan 8.310 nan 0.000 0.494 129 H N 2.285 121.309 119.070 -0.077 0.000 3.107 129 H HA 0.087 4.658 4.556 0.025 0.000 0.301 129 H C 1.146 176.186 175.328 -0.480 0.000 0.981 129 H CA 0.030 55.777 56.048 -0.502 0.000 1.443 129 H CB 0.438 30.075 29.762 -0.208 0.000 1.479 129 H HN 0.774 nan 8.280 nan 0.000 0.564 130 A N 4.002 126.220 122.820 -1.003 0.000 2.016 130 A HA 0.238 4.573 4.320 0.025 0.000 0.217 130 A C 1.262 178.450 177.584 -0.660 0.000 1.162 130 A CA 1.075 52.620 52.037 -0.821 0.000 0.662 130 A CB 0.005 18.276 19.000 -1.216 0.000 0.812 130 A HN 1.038 nan 8.150 nan 0.000 0.450 131 G N -1.861 106.293 108.800 -1.077 0.000 2.293 131 G HA2 0.435 4.410 3.960 0.025 0.000 0.282 131 G HA3 0.435 4.410 3.960 0.025 0.000 0.282 131 G C -0.488 174.167 174.900 -0.409 0.000 1.299 131 G CA 0.097 44.861 45.100 -0.559 0.000 1.018 131 G HN 1.652 nan 8.290 nan 0.000 0.478 132 S N -1.198 114.512 115.700 0.017 0.000 2.566 132 S HA 0.739 5.224 4.470 0.025 0.000 0.273 132 S C -1.535 173.266 174.600 0.336 0.000 1.157 132 S CA -0.559 57.714 58.200 0.121 0.000 0.938 132 S CB 1.733 65.017 63.200 0.140 0.000 1.087 132 S HN 1.138 nan 8.310 nan 0.000 0.474 133 W N 1.147 122.511 121.300 0.106 0.000 2.655 133 W HA 0.561 5.236 4.660 0.024 0.000 0.358 133 W C -2.782 173.769 176.519 0.052 0.000 1.100 133 W CA -2.568 54.777 57.345 0.000 0.000 1.195 133 W CB -0.399 29.003 29.460 -0.097 0.000 1.403 133 W HN 0.440 nan 8.180 nan 0.000 0.589 134 P HA -0.142 nan 4.420 nan 0.000 0.260 134 P C -0.664 176.777 177.300 0.235 0.000 1.172 134 P CA 0.510 63.715 63.100 0.175 0.000 0.760 134 P CB -0.006 31.733 31.700 0.065 0.000 0.773 135 Y N 3.092 123.437 120.300 0.075 0.000 2.436 135 Y HA 0.315 4.879 4.550 0.023 0.000 0.336 135 Y C 1.504 177.433 175.900 0.048 0.000 1.049 135 Y CA 0.020 58.159 58.100 0.065 0.000 1.294 135 Y CB 0.212 38.696 38.460 0.039 0.000 1.179 135 Y HN 0.498 nan 8.280 nan 0.000 0.520 136 G N 7.346 116.031 108.800 -0.193 0.000 3.392 136 G HA2 0.136 4.111 3.960 0.025 0.000 0.247 136 G HA3 0.136 4.111 3.960 0.025 0.000 0.247 136 G C -0.328 174.471 174.900 -0.168 0.000 1.161 136 G CA -0.289 44.735 45.100 -0.127 0.000 1.739 136 G HN 0.641 nan 8.290 nan 0.000 0.619 137 L N 0.726 121.869 121.223 -0.133 0.000 2.435 137 L HA 0.314 4.669 4.340 0.025 0.000 0.253 137 L C -1.614 175.289 176.870 0.055 0.000 1.087 137 L CA -2.132 52.688 54.840 -0.032 0.000 0.950 137 L CB 2.415 44.480 42.059 0.011 0.000 1.304 137 L HN 0.040 nan 8.230 nan 0.000 0.453 138 P HA -0.179 nan 4.420 nan 0.000 0.217 138 P C 0.680 178.046 177.300 0.110 0.000 1.148 138 P CA 1.140 64.294 63.100 0.090 0.000 0.828 138 P CB 0.410 32.181 31.700 0.118 0.000 0.783 139 E N -1.149 119.145 120.200 0.157 0.000 2.347 139 E HA -0.002 4.363 4.350 0.025 0.000 0.196 139 E C 0.646 177.326 176.600 0.133 0.000 1.008 139 E CA 0.165 56.706 56.400 0.235 0.000 0.852 139 E CB -0.520 29.405 29.700 0.375 0.000 0.783 139 E HN 0.262 nan 8.360 nan 0.000 0.505 140 L N 2.008 123.200 121.223 -0.052 0.000 2.461 140 L HA 0.134 4.489 4.340 0.025 0.000 0.272 140 L C -2.012 174.671 176.870 -0.313 0.000 1.197 140 L CA -1.880 52.703 54.840 -0.429 0.000 0.836 140 L CB 0.193 42.108 42.059 -0.240 0.000 1.105 140 L HN -0.144 nan 8.230 nan 0.000 0.477 141 P HA 0.015 nan 4.420 nan 0.000 0.264 141 P C 0.665 177.901 177.300 -0.106 0.000 1.193 141 P CA 0.795 63.788 63.100 -0.178 0.000 0.763 141 P CB 0.686 32.290 31.700 -0.160 0.000 0.810 142 G N 2.755 111.526 108.800 -0.048 0.000 2.245 142 G HA2 -0.377 3.598 3.960 0.025 0.000 0.264 142 G HA3 -0.377 3.598 3.960 0.025 0.000 0.264 142 G C 1.189 176.084 174.900 -0.008 0.000 0.985 142 G CA 0.549 45.635 45.100 -0.024 0.000 0.625 142 G HN 0.663 nan 8.290 nan 0.000 0.536 143 A N 0.118 122.935 122.820 -0.005 0.000 1.872 143 A HA 0.218 4.553 4.320 0.025 0.000 0.214 143 A C 2.157 179.760 177.584 0.032 0.000 1.187 143 A CA 2.165 54.218 52.037 0.027 0.000 0.614 143 A CB -0.482 18.547 19.000 0.048 0.000 0.826 143 A HN 0.501 nan 8.150 nan 0.000 0.442 144 R N -0.200 120.321 120.500 0.034 0.000 2.103 144 R HA -0.185 4.170 4.340 0.025 0.000 0.242 144 R C 1.344 177.658 176.300 0.023 0.000 1.142 144 R CA 1.865 57.988 56.100 0.038 0.000 0.960 144 R CB -0.337 29.994 30.300 0.052 0.000 0.858 144 R HN 0.474 nan 8.270 nan 0.000 0.439 145 D N 0.082 120.492 120.400 0.016 0.000 2.221 145 D HA -0.168 4.487 4.640 0.025 0.000 0.204 145 D C 1.690 177.990 176.300 -0.000 0.000 0.982 145 D CA 1.170 55.174 54.000 0.007 0.000 0.857 145 D CB -0.039 40.763 40.800 0.004 0.000 0.934 145 D HN 0.461 nan 8.370 nan 0.000 0.475 146 Q N -0.509 119.294 119.800 0.005 0.000 2.331 146 Q HA 0.098 4.453 4.340 0.025 0.000 0.203 146 Q C 2.145 178.136 176.000 -0.015 0.000 0.944 146 Q CA 0.355 56.158 55.803 -0.001 0.000 0.892 146 Q CB 0.354 29.103 28.738 0.018 0.000 0.983 146 Q HN 0.294 nan 8.270 nan 0.000 0.482 147 L N -0.218 121.001 121.223 -0.007 0.000 2.298 147 L HA 0.085 4.440 4.340 0.025 0.000 0.209 147 L C 0.645 177.493 176.870 -0.037 0.000 1.084 147 L CA 0.011 54.837 54.840 -0.023 0.000 0.816 147 L CB 0.085 42.143 42.059 -0.001 0.000 0.967 147 L HN -0.035 nan 8.230 nan 0.000 0.460 148 R N 1.403 121.891 120.500 -0.021 0.000 2.488 148 R HA 0.076 4.431 4.340 0.025 0.000 0.317 148 R C 1.098 177.367 176.300 -0.051 0.000 0.941 148 R CA 0.821 56.905 56.100 -0.026 0.000 1.076 148 R CB -0.295 30.000 30.300 -0.008 0.000 0.917 148 R HN 0.393 nan 8.270 nan 0.000 0.407 149 G N 2.516 111.272 108.800 -0.073 0.000 2.166 149 G HA2 -0.330 3.645 3.960 0.025 0.000 0.260 149 G HA3 -0.330 3.645 3.960 0.025 0.000 0.260 149 G C 0.425 175.252 174.900 -0.122 0.000 0.986 149 G CA 0.747 45.789 45.100 -0.097 0.000 0.683 149 G HN 0.638 nan 8.290 nan 0.000 0.527 150 T N -0.681 113.795 114.554 -0.130 0.000 2.856 150 T HA 0.471 4.836 4.350 0.025 0.000 0.306 150 T C 1.444 176.011 174.700 -0.222 0.000 1.062 150 T CA 0.036 62.036 62.100 -0.167 0.000 1.083 150 T CB 0.387 69.162 68.868 -0.155 0.000 0.984 150 T HN 0.152 nan 8.240 nan 0.000 0.542 151 R N 2.294 122.628 120.500 -0.277 0.000 2.432 151 R HA 0.272 4.627 4.340 0.025 0.000 0.260 151 R C -0.189 175.817 176.300 -0.489 0.000 0.935 151 R CA -0.041 55.859 56.100 -0.333 0.000 1.080 151 R CB 0.235 30.355 30.300 -0.299 0.000 1.155 151 R HN 0.389 nan 8.270 nan 0.000 0.531 152 R N 0.337 120.518 120.500 -0.531 0.000 2.533 152 R HA 0.510 4.865 4.340 0.025 0.000 0.288 152 R C -0.783 175.298 176.300 -0.364 0.000 1.039 152 R CA -0.543 55.064 56.100 -0.821 0.000 0.909 152 R CB 1.842 31.282 30.300 -1.434 0.000 1.195 152 R HN -0.046 nan 8.270 nan 0.000 0.438 153 I N 1.324 121.820 120.570 -0.122 0.000 2.534 153 I HA 0.432 4.617 4.170 0.025 0.000 0.288 153 I C -0.228 176.085 176.117 0.326 0.000 1.077 153 I CA -0.897 60.456 61.300 0.088 0.000 1.051 153 I CB 2.380 40.369 38.000 -0.018 0.000 1.234 153 I HN 0.581 nan 8.210 nan 0.000 0.425 154 A N 6.713 129.724 122.820 0.318 0.000 2.366 154 A HA 0.602 4.937 4.320 0.025 0.000 0.322 154 A C -0.152 177.467 177.584 0.058 0.000 1.397 154 A CA -0.469 51.719 52.037 0.251 0.000 0.984 154 A CB 0.157 19.337 19.000 0.299 0.000 1.149 154 A HN 0.473 nan 8.150 nan 0.000 0.540 155 V N 5.004 124.936 119.914 0.030 0.000 2.599 155 V HA 0.083 4.218 4.120 0.025 0.000 0.300 155 V C -1.887 174.099 176.094 -0.179 0.000 1.034 155 V CA -0.743 61.510 62.300 -0.079 0.000 1.115 155 V CB 0.366 32.195 31.823 0.011 0.000 0.934 155 V HN 0.720 nan 8.190 nan 0.000 0.485 156 P HA 0.156 nan 4.420 nan 0.000 0.270 156 P C 0.406 177.615 177.300 -0.152 0.000 1.223 156 P CA 0.183 63.035 63.100 -0.414 0.000 0.785 156 P CB 0.430 31.832 31.700 -0.496 0.000 0.923 157 G N 0.233 108.937 108.800 -0.161 0.000 2.594 157 G HA2 0.110 4.085 3.960 0.025 0.000 0.243 157 G HA3 0.110 4.085 3.960 0.025 0.000 0.243 157 G C 1.367 176.172 174.900 -0.158 0.000 1.229 157 G CA -0.323 44.595 45.100 -0.303 0.000 0.843 157 G HN 0.750 nan 8.290 nan 0.000 0.578 158 C N -0.470 118.824 119.300 -0.009 0.000 2.446 158 C HA 0.009 4.484 4.460 0.025 0.000 0.277 158 C C 2.147 177.132 174.990 -0.008 0.000 1.275 158 C CA 0.655 59.654 59.018 -0.031 0.000 1.727 158 C CB -1.449 26.242 27.740 -0.082 0.000 2.010 158 C HN 0.645 nan 8.230 nan 0.000 0.486 159 Y N 2.549 122.942 120.300 0.156 0.000 2.220 159 Y HA 0.089 4.653 4.550 0.023 0.000 0.291 159 Y C 0.202 176.064 175.900 -0.063 0.000 1.129 159 Y CA 1.558 59.712 58.100 0.090 0.000 1.161 159 Y CB -2.034 36.512 38.460 0.144 0.000 0.997 159 Y HN 0.252 nan 8.280 nan 0.000 0.522 160 P HA -0.138 nan 4.420 nan 0.000 0.216 160 P C 1.496 178.840 177.300 0.073 0.000 1.150 160 P CA 2.145 65.240 63.100 -0.008 0.000 0.837 160 P CB -0.176 31.512 31.700 -0.021 0.000 0.786 161 T N 0.018 114.606 114.554 0.057 0.000 2.580 161 T HA -0.244 4.121 4.350 0.025 0.000 0.265 161 T C 1.917 176.680 174.700 0.106 0.000 1.063 161 T CA 2.165 64.306 62.100 0.069 0.000 1.170 161 T CB -1.156 67.717 68.868 0.009 0.000 0.863 161 T HN 0.082 nan 8.240 nan 0.000 0.418 162 A N 1.509 124.386 122.820 0.095 0.000 1.865 162 A HA 0.041 4.376 4.320 0.025 0.000 0.217 162 A C 2.670 180.344 177.584 0.149 0.000 1.191 162 A CA 2.306 54.413 52.037 0.117 0.000 0.623 162 A CB -1.304 17.769 19.000 0.123 0.000 0.826 162 A HN 0.556 nan 8.150 nan 0.000 0.444 163 A N -0.610 122.294 122.820 0.140 0.000 1.898 163 A HA 0.013 4.347 4.320 0.025 0.000 0.216 163 A C 2.207 179.899 177.584 0.181 0.000 1.181 163 A CA 1.449 53.569 52.037 0.139 0.000 0.620 163 A CB -0.600 18.436 19.000 0.061 0.000 0.819 163 A HN 0.475 nan 8.150 nan 0.000 0.442 164 L N -0.671 120.665 121.223 0.187 0.000 2.017 164 L HA -0.192 4.163 4.340 0.025 0.000 0.208 164 L C 2.578 179.709 176.870 0.435 0.000 1.073 164 L CA 1.229 56.238 54.840 0.280 0.000 0.745 164 L CB -0.562 41.645 42.059 0.247 0.000 0.894 164 L HN 0.372 nan 8.230 nan 0.000 0.432 165 L N -0.567 120.884 121.223 0.379 0.000 2.083 165 L HA -0.179 4.176 4.340 0.025 0.000 0.209 165 L C 2.855 179.950 176.870 0.375 0.000 1.083 165 L CA 1.031 56.121 54.840 0.417 0.000 0.752 165 L CB -0.720 41.478 42.059 0.232 0.000 0.899 165 L HN 0.243 nan 8.230 nan 0.000 0.433 166 A N -0.178 122.823 122.820 0.302 0.000 1.933 166 A HA -0.124 4.211 4.320 0.025 0.000 0.218 166 A C 2.153 180.003 177.584 0.443 0.000 1.175 166 A CA 1.601 53.834 52.037 0.328 0.000 0.628 166 A CB -0.342 18.782 19.000 0.206 0.000 0.814 166 A HN 0.410 nan 8.150 nan 0.000 0.444 167 L N -2.052 119.383 121.223 0.354 0.000 2.537 167 L HA 0.137 4.492 4.340 0.025 0.000 0.224 167 L C 2.223 179.223 176.870 0.216 0.000 1.065 167 L CA 0.478 55.525 54.840 0.345 0.000 0.860 167 L CB -0.288 41.935 42.059 0.274 0.000 1.086 167 L HN 0.534 nan 8.230 nan 0.000 0.482 168 F N 1.722 121.750 119.950 0.131 0.000 2.091 168 F HA -0.095 4.455 4.527 0.038 0.000 0.299 168 F C -0.769 174.957 175.800 -0.123 0.000 1.103 168 F CA 1.113 59.123 58.000 0.016 0.000 1.228 168 F CB -2.491 36.528 39.000 0.031 0.000 0.984 168 F HN 0.025 nan 8.300 nan 0.000 0.477 169 P HA -0.126 nan 4.420 nan 0.000 0.216 169 P C 1.803 178.771 177.300 -0.553 0.000 1.150 169 P CA 2.574 65.079 63.100 -0.992 0.000 0.837 169 P CB -0.322 30.209 31.700 -1.947 0.000 0.786 170 A N -0.910 121.679 122.820 -0.385 0.000 1.898 170 A HA -0.159 4.176 4.320 0.025 0.000 0.216 170 A C 2.130 179.605 177.584 -0.181 0.000 1.181 170 A CA 1.395 53.273 52.037 -0.265 0.000 0.620 170 A CB -1.575 17.140 19.000 -0.475 0.000 0.819 170 A HN 0.146 nan 8.150 nan 0.000 0.442 171 L N -0.510 120.662 121.223 -0.085 0.000 2.095 171 L HA 0.102 4.457 4.340 0.025 0.000 0.204 171 L C 2.698 179.558 176.870 -0.015 0.000 1.080 171 L CA 1.884 56.710 54.840 -0.024 0.000 0.759 171 L CB -0.750 41.333 42.059 0.040 0.000 0.914 171 L HN 0.323 nan 8.230 nan 0.000 0.439 172 A N -0.376 122.451 122.820 0.011 0.000 1.940 172 A HA -0.135 4.200 4.320 0.025 0.000 0.219 172 A C 2.250 179.816 177.584 -0.030 0.000 1.176 172 A CA 1.694 53.743 52.037 0.020 0.000 0.631 172 A CB -1.055 17.999 19.000 0.090 0.000 0.814 172 A HN 0.516 nan 8.150 nan 0.000 0.446 173 A N -1.432 121.342 122.820 -0.077 0.000 2.238 173 A HA 0.286 4.621 4.320 0.025 0.000 0.208 173 A C 0.829 178.372 177.584 -0.069 0.000 1.177 173 A CA 1.138 53.126 52.037 -0.082 0.000 0.804 173 A CB -0.437 18.494 19.000 -0.116 0.000 0.823 173 A HN 0.644 nan 8.150 nan 0.000 0.482 174 D N -1.962 118.402 120.400 -0.060 0.000 2.772 174 D HA -0.159 4.496 4.640 0.025 0.000 0.233 174 D C 0.267 176.529 176.300 -0.064 0.000 1.143 174 D CA 1.016 54.987 54.000 -0.049 0.000 0.700 174 D CB -1.648 39.132 40.800 -0.034 0.000 1.076 174 D HN 0.459 nan 8.370 nan 0.000 0.430 175 L N -0.389 120.774 121.223 -0.100 0.000 2.693 175 L HA 0.308 4.663 4.340 0.025 0.000 0.235 175 L C 1.195 177.982 176.870 -0.139 0.000 1.127 175 L CA -0.060 54.707 54.840 -0.120 0.000 0.914 175 L CB -0.052 41.910 42.059 -0.161 0.000 1.193 175 L HN 0.287 nan 8.230 nan 0.000 0.502 176 I N -5.238 115.259 120.570 -0.122 0.000 2.934 176 I HA 0.492 4.677 4.170 0.025 0.000 0.306 176 I C -0.376 175.728 176.117 -0.020 0.000 1.110 176 I CA -1.038 60.215 61.300 -0.078 0.000 1.019 176 I CB 1.718 39.656 38.000 -0.103 0.000 1.227 176 I HN -0.266 nan 8.210 nan 0.000 0.434 177 E N 3.777 123.984 120.200 0.011 0.000 2.398 177 E HA 0.157 4.522 4.350 0.025 0.000 0.263 177 E C -1.925 174.693 176.600 0.030 0.000 1.046 177 E CA -1.650 54.762 56.400 0.021 0.000 0.908 177 E CB 0.623 30.341 29.700 0.030 0.000 0.963 177 E HN 0.462 nan 8.360 nan 0.000 0.431 178 P HA 0.075 nan 4.420 nan 0.000 0.258 178 P C -0.695 176.630 177.300 0.041 0.000 1.403 178 P CA 0.202 63.322 63.100 0.032 0.000 0.826 178 P CB 0.159 31.873 31.700 0.023 0.000 1.414 179 A N 0.661 123.509 122.820 0.047 0.000 2.285 179 A HA 0.561 4.896 4.320 0.025 0.000 0.310 179 A C -0.087 177.536 177.584 0.066 0.000 1.266 179 A CA -0.616 51.451 52.037 0.050 0.000 0.832 179 A CB 1.269 20.295 19.000 0.042 0.000 1.163 179 A HN 0.069 nan 8.150 nan 0.000 0.499 180 V N 0.388 120.346 119.914 0.074 0.000 2.715 180 V HA 0.909 5.044 4.120 0.025 0.000 0.310 180 V C -0.265 175.880 176.094 0.086 0.000 1.054 180 V CA -0.398 61.958 62.300 0.092 0.000 0.928 180 V CB 1.635 33.523 31.823 0.109 0.000 1.007 180 V HN 0.643 nan 8.190 nan 0.000 0.437 181 T N 3.351 117.957 114.554 0.087 0.000 2.829 181 T HA 0.706 5.071 4.350 0.025 0.000 0.280 181 T C -0.641 174.115 174.700 0.093 0.000 0.999 181 T CA -0.396 61.751 62.100 0.078 0.000 0.983 181 T CB 1.574 70.472 68.868 0.050 0.000 0.968 181 T HN 0.776 nan 8.240 nan 0.000 0.446 182 V N 3.717 123.704 119.914 0.122 0.000 2.443 182 V HA 0.451 4.586 4.120 0.025 0.000 0.293 182 V C -0.525 175.638 176.094 0.116 0.000 1.021 182 V CA -0.766 61.632 62.300 0.164 0.000 0.848 182 V CB 1.827 33.813 31.823 0.272 0.000 0.998 182 V HN 0.724 nan 8.190 nan 0.000 0.424 183 V N 4.243 124.192 119.914 0.058 0.000 2.334 183 V HA 0.816 4.951 4.120 0.025 0.000 0.281 183 V C 0.290 176.407 176.094 0.039 0.000 1.016 183 V CA -0.411 61.878 62.300 -0.018 0.000 0.832 183 V CB 1.518 33.319 31.823 -0.037 0.000 0.999 183 V HN 0.954 nan 8.190 nan 0.000 0.439 184 A N 4.970 127.812 122.820 0.036 0.000 2.319 184 A HA 0.837 5.172 4.320 0.025 0.000 0.310 184 A C -0.418 177.278 177.584 0.188 0.000 1.152 184 A CA -0.615 51.533 52.037 0.185 0.000 0.783 184 A CB 1.642 20.900 19.000 0.429 0.000 1.184 184 A HN 1.215 nan 8.150 nan 0.000 0.474 185 V N 0.941 120.958 119.914 0.172 0.000 2.567 185 V HA 0.859 4.994 4.120 0.025 0.000 0.289 185 V C 0.112 176.326 176.094 0.201 0.000 1.049 185 V CA -0.104 62.293 62.300 0.161 0.000 0.969 185 V CB 1.213 33.090 31.823 0.090 0.000 0.995 185 V HN 1.055 nan 8.190 nan 0.000 0.471 186 S N 3.118 118.945 115.700 0.212 0.000 2.541 186 S HA 0.772 5.256 4.470 0.025 0.000 0.280 186 S C 0.248 174.895 174.600 0.078 0.000 1.112 186 S CA 0.049 58.331 58.200 0.137 0.000 0.925 186 S CB 1.363 64.676 63.200 0.189 0.000 1.067 186 S HN 1.719 nan 8.310 nan 0.000 0.479 187 G N 1.507 110.313 108.800 0.010 0.000 2.699 187 G HA2 0.289 4.264 3.960 0.025 0.000 0.246 187 G HA3 0.289 4.264 3.960 0.025 0.000 0.246 187 G C 1.174 176.068 174.900 -0.010 0.000 1.219 187 G CA 0.236 45.328 45.100 -0.015 0.000 0.866 187 G HN 1.035 nan 8.290 nan 0.000 0.572 188 T N -2.321 112.217 114.554 -0.028 0.000 3.023 188 T HA -0.111 4.254 4.350 0.025 0.000 0.266 188 T C 2.451 177.141 174.700 -0.017 0.000 1.093 188 T CA 1.283 63.373 62.100 -0.017 0.000 1.129 188 T CB -0.312 68.546 68.868 -0.017 0.000 0.899 188 T HN 0.676 nan 8.240 nan 0.000 0.491 189 S N 1.508 117.143 115.700 -0.107 0.000 2.440 189 S HA 0.020 4.505 4.470 0.025 0.000 0.238 189 S C 2.265 176.882 174.600 0.029 0.000 1.010 189 S CA 0.837 58.930 58.200 -0.178 0.000 0.972 189 S CB -1.259 61.667 63.200 -0.456 0.000 0.774 189 S HN 0.644 nan 8.310 nan 0.000 0.501 190 G N 0.789 109.600 108.800 0.017 0.000 2.534 190 G HA2 0.252 4.227 3.960 0.025 0.000 0.217 190 G HA3 0.252 4.227 3.960 0.025 0.000 0.217 190 G C 1.278 176.258 174.900 0.134 0.000 1.128 190 G CA 0.375 45.505 45.100 0.051 0.000 0.784 190 G HN 0.773 nan 8.290 nan 0.000 0.542 191 A N -0.395 122.496 122.820 0.119 0.000 2.251 191 A HA 0.566 4.901 4.320 0.025 0.000 0.209 191 A C 1.432 179.088 177.584 0.120 0.000 1.187 191 A CA 1.143 53.239 52.037 0.100 0.000 0.823 191 A CB -0.459 18.538 19.000 -0.005 0.000 0.846 191 A HN 1.680 nan 8.150 nan 0.000 0.486 192 G N -0.776 108.138 108.800 0.190 0.000 2.757 192 G HA2 -0.166 3.809 3.960 0.025 0.000 0.638 192 G HA3 -0.166 3.809 3.960 0.025 0.000 0.638 192 G C 0.091 175.072 174.900 0.135 0.000 1.344 192 G CA -0.070 45.133 45.100 0.170 0.000 0.855 192 G HN 0.639 nan 8.290 nan 0.000 0.537 193 R N 0.055 120.474 120.500 -0.135 0.000 2.633 193 R HA 0.573 4.928 4.340 0.025 0.000 0.348 193 R C 0.861 177.060 176.300 -0.168 0.000 1.100 193 R CA 0.627 56.514 56.100 -0.354 0.000 1.068 193 R CB -0.405 29.340 30.300 -0.926 0.000 1.351 193 R HN 1.242 nan 8.270 nan 0.000 0.575 194 A N 0.699 123.475 122.820 -0.073 0.000 2.276 194 A HA 0.613 4.948 4.320 0.025 0.000 0.300 194 A C -0.042 177.528 177.584 -0.024 0.000 1.235 194 A CA -0.469 51.540 52.037 -0.047 0.000 0.867 194 A CB 0.820 19.801 19.000 -0.031 0.000 1.137 194 A HN 0.411 nan 8.150 nan 0.000 0.527 195 A N 3.337 126.144 122.820 -0.023 0.000 2.444 195 A HA 0.535 4.870 4.320 0.025 0.000 0.287 195 A C 0.768 178.347 177.584 -0.008 0.000 1.195 195 A CA 0.619 52.650 52.037 -0.010 0.000 0.858 195 A CB -0.705 18.288 19.000 -0.010 0.000 1.117 195 A HN 1.517 nan 8.150 nan 0.000 0.521 196 T N -0.697 113.853 114.554 -0.006 0.000 2.916 196 T HA 0.455 4.819 4.350 0.025 0.000 0.292 196 T C 1.125 175.820 174.700 -0.008 0.000 1.064 196 T CA 0.183 62.278 62.100 -0.009 0.000 1.011 196 T CB 1.201 70.061 68.868 -0.012 0.000 1.152 196 T HN 0.303 nan 8.240 nan 0.000 0.510 197 T N 1.188 115.737 114.554 -0.009 0.000 2.684 197 T HA -0.111 4.254 4.350 0.025 0.000 0.267 197 T C 1.405 176.097 174.700 -0.012 0.000 1.036 197 T CA 1.722 63.816 62.100 -0.009 0.000 1.148 197 T CB -0.640 68.224 68.868 -0.008 0.000 0.863 197 T HN 0.713 nan 8.240 nan 0.000 0.436 198 D N 0.765 121.153 120.400 -0.019 0.000 2.271 198 D HA -0.040 4.615 4.640 0.025 0.000 0.207 198 D C 1.453 177.732 176.300 -0.034 0.000 0.983 198 D CA 0.854 54.836 54.000 -0.030 0.000 0.878 198 D CB -0.057 40.716 40.800 -0.044 0.000 0.920 198 D HN 0.375 nan 8.370 nan 0.000 0.479 199 L N -0.179 121.030 121.223 -0.023 0.000 2.808 199 L HA 0.213 4.568 4.340 0.025 0.000 0.246 199 L C 0.486 177.358 176.870 0.002 0.000 1.153 199 L CA -0.290 54.542 54.840 -0.014 0.000 0.956 199 L CB 0.587 42.644 42.059 -0.004 0.000 1.270 199 L HN -0.157 nan 8.230 nan 0.000 0.528 200 L N 0.338 121.560 121.223 -0.001 0.000 2.490 200 L HA 0.052 4.407 4.340 0.025 0.000 0.274 200 L C 1.825 178.697 176.870 0.002 0.000 1.201 200 L CA 0.218 55.059 54.840 0.003 0.000 0.869 200 L CB 0.909 42.968 42.059 -0.000 0.000 1.123 200 L HN 0.194 nan 8.230 nan 0.000 0.484 201 G N 2.475 111.278 108.800 0.005 0.000 2.624 201 G HA2 -0.390 3.585 3.960 0.025 0.000 0.221 201 G HA3 -0.390 3.585 3.960 0.025 0.000 0.221 201 G C 1.525 176.424 174.900 -0.001 0.000 1.169 201 G CA 1.081 46.183 45.100 0.002 0.000 0.771 201 G HN 0.857 nan 8.290 nan 0.000 0.598 202 A N 0.600 123.419 122.820 -0.001 0.000 1.972 202 A HA -0.013 4.322 4.320 0.025 0.000 0.219 202 A C 2.255 179.837 177.584 -0.003 0.000 1.169 202 A CA 1.975 54.011 52.037 -0.002 0.000 0.635 202 A CB -0.255 18.744 19.000 -0.002 0.000 0.810 202 A HN 0.524 nan 8.150 nan 0.000 0.446 203 E N 0.190 120.387 120.200 -0.005 0.000 2.076 203 E HA -0.096 4.268 4.350 0.025 0.000 0.190 203 E C 2.156 178.751 176.600 -0.007 0.000 0.979 203 E CA 1.511 57.907 56.400 -0.007 0.000 0.807 203 E CB -0.661 29.033 29.700 -0.009 0.000 0.761 203 E HN 0.636 nan 8.360 nan 0.000 0.454 204 V N 0.252 120.161 119.914 -0.008 0.000 2.407 204 V HA 0.007 4.142 4.120 0.025 0.000 0.245 204 V C 1.625 177.716 176.094 -0.005 0.000 1.041 204 V CA 0.413 62.708 62.300 -0.009 0.000 1.040 204 V CB -0.710 31.106 31.823 -0.012 0.000 0.671 204 V HN -0.001 nan 8.190 nan 0.000 0.455 205 I N 2.542 123.109 120.570 -0.005 0.000 2.752 205 I HA 0.346 4.531 4.170 0.025 0.000 0.289 205 I C 1.574 177.689 176.117 -0.003 0.000 1.197 205 I CA 1.534 62.831 61.300 -0.005 0.000 1.432 205 I CB 0.072 38.069 38.000 -0.005 0.000 1.359 205 I HN 0.590 nan 8.210 nan 0.000 0.571 206 G N 3.812 112.611 108.800 -0.002 0.000 2.148 206 G HA2 -0.264 3.711 3.960 0.025 0.000 0.254 206 G HA3 -0.264 3.711 3.960 0.025 0.000 0.254 206 G C 0.191 175.091 174.900 0.001 0.000 0.981 206 G CA 0.343 45.443 45.100 -0.001 0.000 0.670 206 G HN 0.718 nan 8.290 nan 0.000 0.528 207 S N -0.914 114.787 115.700 0.002 0.000 2.569 207 S HA 0.906 5.391 4.470 0.025 0.000 0.280 207 S C -0.234 174.372 174.600 0.010 0.000 1.111 207 S CA 0.640 58.843 58.200 0.005 0.000 0.887 207 S CB 1.797 64.998 63.200 0.002 0.000 1.095 207 S HN 1.861 nan 8.310 nan 0.000 0.476 208 A N 3.189 126.018 122.820 0.014 0.000 2.414 208 A HA 0.931 5.266 4.320 0.025 0.000 0.306 208 A C -0.883 176.719 177.584 0.030 0.000 1.054 208 A CA -0.947 51.105 52.037 0.025 0.000 0.724 208 A CB 1.215 20.230 19.000 0.024 0.000 1.267 208 A HN 0.943 nan 8.150 nan 0.000 0.418 209 R N 1.280 121.811 120.500 0.052 0.000 2.584 209 R HA 0.740 5.095 4.340 0.025 0.000 0.276 209 R C -0.462 175.908 176.300 0.117 0.000 1.046 209 R CA -0.416 55.722 56.100 0.062 0.000 0.906 209 R CB 1.576 31.907 30.300 0.051 0.000 1.215 209 R HN 1.049 nan 8.270 nan 0.000 0.449 210 A N 2.910 125.770 122.820 0.066 0.000 2.407 210 A HA 0.489 4.824 4.320 0.025 0.000 0.248 210 A C -0.800 176.859 177.584 0.125 0.000 1.082 210 A CA -0.265 51.789 52.037 0.027 0.000 0.785 210 A CB 0.031 18.991 19.000 -0.067 0.000 1.020 210 A HN 0.769 nan 8.150 nan 0.000 0.489 211 Y N -1.113 119.137 120.300 -0.083 0.000 2.615 211 Y HA 0.589 5.154 4.550 0.025 0.000 0.341 211 Y C 0.050 175.918 175.900 -0.054 0.000 1.089 211 Y CA -1.611 56.462 58.100 -0.046 0.000 1.049 211 Y CB 0.890 39.348 38.460 -0.003 0.000 1.296 211 Y HN 0.612 nan 8.280 nan 0.000 0.470 212 N N 1.127 119.852 118.700 0.043 0.000 2.705 212 N HA -0.223 4.531 4.740 0.025 0.000 0.255 212 N C -0.561 174.867 175.510 -0.136 0.000 1.008 212 N CA 1.284 54.319 53.050 -0.024 0.000 0.742 212 N CB -1.191 37.323 38.487 0.045 0.000 0.906 212 N HN 0.876 nan 8.380 nan 0.000 0.541 213 I N -4.524 115.969 120.570 -0.128 0.000 3.110 213 I HA 0.570 4.755 4.170 0.025 0.000 0.314 213 I C 1.355 177.423 176.117 -0.082 0.000 1.020 213 I CA -0.307 60.898 61.300 -0.157 0.000 1.169 213 I CB 0.825 38.745 38.000 -0.134 0.000 1.437 213 I HN 0.152 nan 8.210 nan 0.000 0.595 214 A N 2.042 124.818 122.820 -0.073 0.000 2.860 214 A HA -0.018 4.317 4.320 0.025 0.000 0.267 214 A C 1.435 179.026 177.584 0.012 0.000 1.421 214 A CA 1.228 53.248 52.037 -0.028 0.000 0.831 214 A CB -2.344 16.639 19.000 -0.028 0.000 1.041 214 A HN 2.683 nan 8.150 nan 0.000 0.623 215 G N -3.666 105.162 108.800 0.046 0.000 2.176 215 G HA2 -0.046 3.929 3.960 0.025 0.000 0.232 215 G HA3 -0.046 3.929 3.960 0.025 0.000 0.232 215 G C 1.634 176.658 174.900 0.207 0.000 0.986 215 G CA 1.267 46.449 45.100 0.137 0.000 0.643 215 G HN 2.170 nan 8.290 nan 0.000 0.522 216 V N -2.136 117.847 119.914 0.115 0.000 2.951 216 V HA 0.258 4.393 4.120 0.025 0.000 0.255 216 V C 1.322 177.510 176.094 0.156 0.000 1.088 216 V CA 1.189 63.544 62.300 0.091 0.000 1.109 216 V CB -0.433 31.378 31.823 -0.019 0.000 0.724 216 V HN 0.514 nan 8.190 nan 0.000 0.471 217 H N 1.612 120.732 119.070 0.084 0.000 2.964 217 H HA 0.206 4.777 4.556 0.026 0.000 0.328 217 H C 1.311 176.707 175.328 0.113 0.000 1.030 217 H CA 0.604 56.691 56.048 0.066 0.000 1.445 217 H CB 0.828 30.614 29.762 0.040 0.000 1.449 217 H HN 0.328 nan 8.280 nan 0.000 0.581 218 R N 2.660 123.070 120.500 -0.150 0.000 2.241 218 R HA -0.102 4.253 4.340 0.025 0.000 0.224 218 R C 1.391 177.760 176.300 0.116 0.000 1.101 218 R CA 0.949 56.978 56.100 -0.119 0.000 0.995 218 R CB 0.027 30.149 30.300 -0.296 0.000 0.870 218 R HN 0.747 nan 8.270 nan 0.000 0.463 219 H N -1.439 117.823 119.070 0.320 0.000 2.548 219 H HA 0.047 4.618 4.556 0.025 0.000 0.268 219 H C 1.468 176.712 175.328 -0.141 0.000 0.975 219 H CA 0.536 56.660 56.048 0.125 0.000 1.195 219 H CB 0.541 30.398 29.762 0.159 0.000 1.397 219 H HN 0.165 nan 8.280 nan 0.000 0.572 220 T N 1.781 116.351 114.554 0.026 0.000 2.674 220 T HA -0.101 4.264 4.350 0.025 0.000 0.265 220 T C -0.577 174.018 174.700 -0.175 0.000 1.039 220 T CA 1.090 63.153 62.100 -0.061 0.000 1.150 220 T CB -1.027 67.916 68.868 0.125 0.000 0.864 220 T HN 0.436 nan 8.240 nan 0.000 0.427 221 P HA -0.055 nan 4.420 nan 0.000 0.220 221 P C 1.241 178.435 177.300 -0.176 0.000 1.148 221 P CA 1.126 64.032 63.100 -0.323 0.000 0.803 221 P CB 0.001 31.341 31.700 -0.599 0.000 0.782 222 E N -0.429 119.689 120.200 -0.137 0.000 2.106 222 E HA -0.103 4.262 4.350 0.025 0.000 0.192 222 E C 2.136 178.678 176.600 -0.097 0.000 0.984 222 E CA 0.701 57.048 56.400 -0.088 0.000 0.806 222 E CB -0.391 29.295 29.700 -0.024 0.000 0.750 222 E HN 0.258 nan 8.360 nan 0.000 0.458 223 I N 0.785 121.290 120.570 -0.109 0.000 2.163 223 I HA -0.244 3.941 4.170 0.025 0.000 0.240 223 I C 2.536 178.620 176.117 -0.055 0.000 1.081 223 I CA 0.945 62.194 61.300 -0.085 0.000 1.353 223 I CB -0.289 37.625 38.000 -0.143 0.000 1.054 223 I HN 0.069 nan 8.210 nan 0.000 0.407 224 A N 0.185 122.968 122.820 -0.061 0.000 1.883 224 A HA -0.327 4.007 4.320 0.025 0.000 0.217 224 A C 2.333 179.887 177.584 -0.050 0.000 1.186 224 A CA 2.211 54.226 52.037 -0.036 0.000 0.624 224 A CB -0.877 18.106 19.000 -0.030 0.000 0.822 224 A HN 0.558 nan 8.150 nan 0.000 0.444 225 Q N -0.739 119.011 119.800 -0.083 0.000 2.050 225 Q HA -0.123 4.231 4.340 0.025 0.000 0.202 225 Q C 2.030 177.954 176.000 -0.126 0.000 0.980 225 Q CA 1.843 57.581 55.803 -0.107 0.000 0.840 225 Q CB -0.556 28.096 28.738 -0.143 0.000 0.898 225 Q HN 0.558 nan 8.270 nan 0.000 0.424 226 G N 0.719 109.435 108.800 -0.139 0.000 2.422 226 G HA2 -0.155 3.820 3.960 0.025 0.000 0.218 226 G HA3 -0.155 3.820 3.960 0.025 0.000 0.218 226 G C 1.374 176.246 174.900 -0.047 0.000 1.140 226 G CA 0.475 45.500 45.100 -0.125 0.000 0.775 226 G HN 0.297 nan 8.290 nan 0.000 0.545 227 L N -0.411 120.806 121.223 -0.010 0.000 2.072 227 L HA 0.047 4.402 4.340 0.025 0.000 0.205 227 L C 3.098 179.971 176.870 0.006 0.000 1.079 227 L CA 0.631 55.488 54.840 0.028 0.000 0.752 227 L CB -0.313 41.773 42.059 0.045 0.000 0.906 227 L HN 0.120 nan 8.230 nan 0.000 0.436 228 R N 0.139 120.630 120.500 -0.015 0.000 2.152 228 R HA -0.122 4.233 4.340 0.025 0.000 0.232 228 R C 2.260 178.544 176.300 -0.026 0.000 1.117 228 R CA 1.177 57.267 56.100 -0.017 0.000 0.981 228 R CB -0.379 29.908 30.300 -0.022 0.000 0.870 228 R HN 0.328 nan 8.270 nan 0.000 0.451 229 A N 0.809 123.601 122.820 -0.046 0.000 2.121 229 A HA -0.070 4.265 4.320 0.025 0.000 0.218 229 A C 1.970 179.525 177.584 -0.049 0.000 1.154 229 A CA 1.292 53.295 52.037 -0.056 0.000 0.679 229 A CB -0.091 18.855 19.000 -0.089 0.000 0.795 229 A HN 0.260 nan 8.150 nan 0.000 0.458 230 V N -4.488 115.408 119.914 -0.030 0.000 3.483 230 V HA 0.368 4.503 4.120 0.025 0.000 0.301 230 V C 0.443 176.539 176.094 0.004 0.000 1.389 230 V CA 0.718 63.012 62.300 -0.011 0.000 1.101 230 V CB -0.448 31.392 31.823 0.028 0.000 0.971 230 V HN 0.303 nan 8.190 nan 0.000 0.434 231 T N 0.547 115.101 114.554 -0.000 0.000 2.841 231 T HA 0.462 4.827 4.350 0.025 0.000 0.296 231 T C -0.249 174.449 174.700 -0.003 0.000 1.166 231 T CA 0.382 62.483 62.100 0.001 0.000 1.007 231 T CB 2.112 70.984 68.868 0.007 0.000 1.253 231 T HN 0.477 nan 8.240 nan 0.000 0.511 232 D N 0.379 120.778 120.400 -0.003 0.000 2.407 232 D HA 0.143 4.798 4.640 0.025 0.000 0.208 232 D C 0.664 176.964 176.300 -0.000 0.000 1.083 232 D CA -0.160 53.838 54.000 -0.003 0.000 0.844 232 D CB 0.197 40.995 40.800 -0.004 0.000 0.967 232 D HN 0.186 nan 8.370 nan 0.000 0.506 233 R N 0.818 121.319 120.500 0.002 0.000 2.726 233 R HA 0.223 4.578 4.340 0.025 0.000 0.272 233 R C -0.341 175.963 176.300 0.007 0.000 1.097 233 R CA -0.341 55.761 56.100 0.005 0.000 1.198 233 R CB 0.118 30.422 30.300 0.006 0.000 1.114 233 R HN 0.083 nan 8.270 nan 0.000 0.550 234 D N 0.586 120.991 120.400 0.009 0.000 2.325 234 D HA 0.151 4.806 4.640 0.025 0.000 0.251 234 D C -0.843 175.466 176.300 0.016 0.000 1.196 234 D CA -0.175 53.832 54.000 0.012 0.000 0.866 234 D CB 0.822 41.629 40.800 0.013 0.000 1.101 234 D HN 0.026 nan 8.370 nan 0.000 0.476 235 V N 3.629 123.553 119.914 0.017 0.000 2.427 235 V HA 0.458 4.593 4.120 0.025 0.000 0.286 235 V C 0.288 176.399 176.094 0.028 0.000 1.034 235 V CA -0.680 61.634 62.300 0.024 0.000 0.893 235 V CB 1.387 33.224 31.823 0.023 0.000 0.982 235 V HN 0.719 nan 8.190 nan 0.000 0.452 236 S N 3.682 119.403 115.700 0.036 0.000 2.532 236 S HA 0.868 5.353 4.470 0.025 0.000 0.301 236 S C -0.900 173.730 174.600 0.050 0.000 1.083 236 S CA -0.786 57.439 58.200 0.042 0.000 1.025 236 S CB 2.030 65.254 63.200 0.040 0.000 1.056 236 S HN 0.421 nan 8.310 nan 0.000 0.494 237 V N 1.666 121.615 119.914 0.058 0.000 2.524 237 V HA 0.555 4.690 4.120 0.025 0.000 0.297 237 V C -0.222 175.926 176.094 0.091 0.000 1.035 237 V CA -0.649 61.694 62.300 0.072 0.000 0.867 237 V CB 1.649 33.505 31.823 0.056 0.000 1.004 237 V HN 0.988 nan 8.190 nan 0.000 0.426 238 S N 5.503 121.258 115.700 0.092 0.000 2.404 238 S HA 0.617 5.102 4.470 0.025 0.000 0.309 238 S C -1.002 173.678 174.600 0.134 0.000 1.076 238 S CA -0.347 57.904 58.200 0.085 0.000 1.095 238 S CB -0.023 63.207 63.200 0.049 0.000 0.972 238 S HN 0.576 nan 8.310 nan 0.000 0.484 239 F N 4.739 124.659 119.950 -0.049 0.000 2.449 239 F HA 0.582 5.123 4.527 0.024 0.000 0.342 239 F C -0.463 175.238 175.800 -0.166 0.000 1.127 239 F CA -0.557 57.380 58.000 -0.105 0.000 0.975 239 F CB 1.676 40.606 39.000 -0.115 0.000 1.146 239 F HN 0.374 nan 8.300 nan 0.000 0.444 240 T N 8.334 122.493 114.554 -0.659 0.000 2.809 240 T HA 0.404 4.769 4.350 0.025 0.000 0.296 240 T C -2.872 171.205 174.700 -1.039 0.000 1.015 240 T CA -1.288 60.355 62.100 -0.763 0.000 0.954 240 T CB 1.367 70.022 68.868 -0.355 0.000 0.950 240 T HN 0.344 nan 8.240 nan 0.000 0.450 241 P HA 0.523 nan 4.420 nan 0.000 0.288 241 P C -1.076 175.909 177.300 -0.525 0.000 1.267 241 P CA -0.649 61.755 63.100 -1.159 0.000 0.815 241 P CB 1.350 31.999 31.700 -1.752 0.000 0.989 242 V N 4.427 124.285 119.914 -0.092 0.000 2.443 242 V HA 0.262 4.397 4.120 0.025 0.000 0.293 242 V C 0.398 176.639 176.094 0.245 0.000 1.021 242 V CA -0.682 61.671 62.300 0.089 0.000 0.848 242 V CB 1.513 33.349 31.823 0.021 0.000 0.998 242 V HN 0.422 nan 8.190 nan 0.000 0.424 243 L N 6.354 127.758 121.223 0.302 0.000 2.380 243 L HA 0.558 4.913 4.340 0.025 0.000 0.273 243 L C -0.027 176.899 176.870 0.094 0.000 1.138 243 L CA 0.063 55.010 54.840 0.179 0.000 0.832 243 L CB 0.863 42.945 42.059 0.037 0.000 1.124 243 L HN 0.663 nan 8.230 nan 0.000 0.454 244 I N 0.835 121.447 120.570 0.070 0.000 3.002 244 I HA 0.513 4.698 4.170 0.025 0.000 0.310 244 I C -2.403 173.724 176.117 0.017 0.000 1.087 244 I CA -2.633 58.691 61.300 0.039 0.000 1.017 244 I CB 2.026 40.049 38.000 0.039 0.000 1.226 244 I HN 0.259 nan 8.210 nan 0.000 0.443 245 P HA 0.324 nan 4.420 nan 0.000 0.225 245 P C -0.729 176.564 177.300 -0.012 0.000 1.768 245 P CA 0.098 63.196 63.100 -0.004 0.000 0.943 245 P CB -0.203 31.496 31.700 -0.003 0.000 1.936 246 A N 0.369 123.178 122.820 -0.018 0.000 2.469 246 A HA 0.551 4.886 4.320 0.025 0.000 0.299 246 A C 1.182 178.734 177.584 -0.052 0.000 1.098 246 A CA -0.257 51.760 52.037 -0.032 0.000 0.737 246 A CB 1.019 20.003 19.000 -0.028 0.000 1.312 246 A HN 0.116 nan 8.150 nan 0.000 0.414 247 S N 0.160 115.814 115.700 -0.078 0.000 2.458 247 S HA 0.174 4.659 4.470 0.025 0.000 0.223 247 S C 0.781 175.297 174.600 -0.140 0.000 1.019 247 S CA 0.316 58.444 58.200 -0.121 0.000 0.937 247 S CB -0.037 63.069 63.200 -0.158 0.000 0.788 247 S HN 0.661 nan 8.310 nan 0.000 0.511 248 R N 0.118 120.550 120.500 -0.113 0.000 2.795 248 R HA 0.672 5.027 4.340 0.025 0.000 0.275 248 R C -0.697 175.556 176.300 -0.077 0.000 0.981 248 R CA -0.176 55.858 56.100 -0.109 0.000 0.917 248 R CB 1.984 32.215 30.300 -0.115 0.000 1.202 248 R HN 0.399 nan 8.270 nan 0.000 0.469 249 G N 1.768 110.523 108.800 -0.076 0.000 2.764 249 G HA2 0.029 4.004 3.960 0.025 0.000 0.678 249 G HA3 0.029 4.004 3.960 0.025 0.000 0.678 249 G C -1.256 173.618 174.900 -0.043 0.000 1.341 249 G CA -1.026 44.039 45.100 -0.058 0.000 0.836 249 G HN 0.419 nan 8.290 nan 0.000 0.632 250 I N 2.760 123.309 120.570 -0.035 0.000 2.465 250 I HA 0.479 4.664 4.170 0.025 0.000 0.291 250 I C -0.175 175.966 176.117 0.040 0.000 1.014 250 I CA -1.051 60.253 61.300 0.007 0.000 1.093 250 I CB 1.897 39.879 38.000 -0.029 0.000 1.267 250 I HN 0.466 nan 8.210 nan 0.000 0.431 251 L N 6.793 128.060 121.223 0.073 0.000 2.295 251 L HA 0.648 5.003 4.340 0.025 0.000 0.281 251 L C -0.386 176.546 176.870 0.103 0.000 1.018 251 L CA -0.312 54.569 54.840 0.069 0.000 0.841 251 L CB 1.209 43.297 42.059 0.048 0.000 1.218 251 L HN 0.698 nan 8.230 nan 0.000 0.424 252 A N 3.729 126.615 122.820 0.111 0.000 2.260 252 A HA 0.630 4.965 4.320 0.025 0.000 0.314 252 A C 0.009 177.644 177.584 0.085 0.000 1.257 252 A CA -0.329 51.790 52.037 0.136 0.000 0.871 252 A CB 0.382 19.482 19.000 0.168 0.000 1.166 252 A HN 0.709 nan 8.150 nan 0.000 0.522 253 T N 2.493 117.087 114.554 0.068 0.000 2.733 253 T HA 0.435 4.800 4.350 0.025 0.000 0.294 253 T C -0.516 174.207 174.700 0.037 0.000 0.956 253 T CA -0.014 62.102 62.100 0.026 0.000 0.987 253 T CB -0.036 68.837 68.868 0.008 0.000 0.920 253 T HN 0.655 nan 8.240 nan 0.000 0.470 254 C N 3.686 122.996 119.300 0.016 0.000 2.396 254 C HA 0.846 5.321 4.460 0.025 0.000 0.321 254 C C 0.589 175.588 174.990 0.015 0.000 1.233 254 C CA -1.015 58.035 59.018 0.054 0.000 1.440 254 C CB 0.594 28.397 27.740 0.105 0.000 2.110 254 C HN 1.011 nan 8.230 nan 0.000 0.473 255 T N 0.027 114.617 114.554 0.060 0.000 2.906 255 T HA 0.924 5.289 4.350 0.025 0.000 0.295 255 T C -0.751 174.035 174.700 0.144 0.000 1.061 255 T CA -0.437 61.702 62.100 0.065 0.000 1.000 255 T CB 2.029 70.911 68.868 0.024 0.000 1.103 255 T HN 1.389 nan 8.240 nan 0.000 0.486 256 A N 1.910 124.850 122.820 0.200 0.000 2.604 256 A HA 0.775 5.110 4.320 0.025 0.000 0.295 256 A C -0.711 176.969 177.584 0.160 0.000 1.067 256 A CA -1.179 50.959 52.037 0.169 0.000 0.683 256 A CB 1.309 20.420 19.000 0.185 0.000 1.281 256 A HN 0.776 nan 8.150 nan 0.000 0.407 257 R N 0.645 121.207 120.500 0.103 0.000 2.590 257 R HA 0.518 4.873 4.340 0.025 0.000 0.274 257 R C -0.078 176.269 176.300 0.079 0.000 1.061 257 R CA 0.251 56.401 56.100 0.084 0.000 1.081 257 R CB 0.435 30.768 30.300 0.054 0.000 0.984 257 R HN 0.767 nan 8.270 nan 0.000 0.448 258 T N 0.477 115.077 114.554 0.078 0.000 2.868 258 T HA 0.478 4.843 4.350 0.025 0.000 0.306 258 T C 0.059 174.782 174.700 0.039 0.000 1.224 258 T CA -0.704 61.427 62.100 0.051 0.000 1.012 258 T CB 1.296 70.204 68.868 0.068 0.000 1.221 258 T HN 0.649 nan 8.240 nan 0.000 0.499 259 R N 0.898 121.410 120.500 0.020 0.000 2.549 259 R HA 0.324 4.678 4.340 0.025 0.000 0.344 259 R C -0.052 176.254 176.300 0.011 0.000 0.979 259 R CA -0.265 55.846 56.100 0.017 0.000 1.140 259 R CB 0.887 31.194 30.300 0.011 0.000 1.377 259 R HN 0.414 nan 8.270 nan 0.000 0.541 260 S N 2.911 118.614 115.700 0.006 0.000 2.565 260 S HA 0.270 4.755 4.470 0.025 0.000 0.274 260 S C -2.115 172.494 174.600 0.016 0.000 1.309 260 S CA -1.043 57.156 58.200 -0.002 0.000 1.043 260 S CB 1.010 64.191 63.200 -0.031 0.000 0.939 260 S HN 0.057 nan 8.310 nan 0.000 0.504 261 P HA 0.093 nan 4.420 nan 0.000 0.272 261 P C 0.888 178.207 177.300 0.031 0.000 1.223 261 P CA -0.547 62.566 63.100 0.020 0.000 0.784 261 P CB 0.554 32.261 31.700 0.011 0.000 0.923 262 L N 3.084 124.332 121.223 0.042 0.000 2.079 262 L HA -0.224 4.131 4.340 0.025 0.000 0.210 262 L C 2.441 179.336 176.870 0.042 0.000 1.081 262 L CA 2.716 57.590 54.840 0.058 0.000 0.752 262 L CB -1.385 40.701 42.059 0.045 0.000 0.896 262 L HN 0.508 nan 8.230 nan 0.000 0.433 263 S N -1.441 114.273 115.700 0.023 0.000 2.383 263 S HA -0.316 4.169 4.470 0.025 0.000 0.229 263 S C 2.011 176.617 174.600 0.011 0.000 1.030 263 S CA 1.437 59.645 58.200 0.013 0.000 1.002 263 S CB -0.736 62.467 63.200 0.004 0.000 0.829 263 S HN 0.731 nan 8.310 nan 0.000 0.467 264 Q N 0.701 120.506 119.800 0.008 0.000 2.083 264 Q HA 0.034 4.389 4.340 0.025 0.000 0.198 264 Q C 2.191 178.194 176.000 0.005 0.000 0.969 264 Q CA 1.259 57.061 55.803 -0.003 0.000 0.838 264 Q CB -0.283 28.447 28.738 -0.012 0.000 0.900 264 Q HN 0.628 nan 8.270 nan 0.000 0.436 265 L N 0.215 121.451 121.223 0.021 0.000 2.012 265 L HA -0.240 4.115 4.340 0.025 0.000 0.210 265 L C 2.702 179.677 176.870 0.175 0.000 1.073 265 L CA 1.545 56.422 54.840 0.063 0.000 0.748 265 L CB -0.438 41.657 42.059 0.060 0.000 0.891 265 L HN 0.159 nan 8.230 nan 0.000 0.431 266 R N -0.286 120.281 120.500 0.112 0.000 2.083 266 R HA -0.192 4.163 4.340 0.025 0.000 0.237 266 R C 2.380 178.738 176.300 0.096 0.000 1.137 266 R CA 1.512 57.672 56.100 0.100 0.000 0.951 266 R CB -0.664 29.660 30.300 0.040 0.000 0.851 266 R HN 0.417 nan 8.270 nan 0.000 0.434 267 A N 1.157 124.001 122.820 0.040 0.000 1.940 267 A HA -0.135 4.200 4.320 0.025 0.000 0.219 267 A C 2.363 179.932 177.584 -0.024 0.000 1.176 267 A CA 1.773 53.806 52.037 -0.007 0.000 0.631 267 A CB -0.535 18.451 19.000 -0.023 0.000 0.814 267 A HN 0.425 nan 8.150 nan 0.000 0.446 268 A N -1.612 121.197 122.820 -0.019 0.000 1.930 268 A HA -0.042 4.293 4.320 0.025 0.000 0.217 268 A C 2.070 179.489 177.584 -0.274 0.000 1.175 268 A CA 1.439 53.397 52.037 -0.132 0.000 0.627 268 A CB -0.726 18.181 19.000 -0.155 0.000 0.815 268 A HN 0.599 nan 8.150 nan 0.000 0.443 269 Y N -0.029 120.171 120.300 -0.167 0.000 2.200 269 Y HA -0.143 4.414 4.550 0.012 0.000 0.290 269 Y C 2.526 178.356 175.900 -0.115 0.000 1.137 269 Y CA 1.729 59.713 58.100 -0.193 0.000 1.163 269 Y CB -0.173 38.277 38.460 -0.018 0.000 0.988 269 Y HN 0.400 nan 8.280 nan 0.000 0.518 270 E N 0.214 120.457 120.200 0.073 0.000 2.051 270 E HA -0.236 4.129 4.350 0.025 0.000 0.192 270 E C 2.144 178.744 176.600 0.001 0.000 0.991 270 E CA 1.162 57.589 56.400 0.044 0.000 0.799 270 E CB -0.119 29.537 29.700 -0.073 0.000 0.748 270 E HN 0.281 nan 8.360 nan 0.000 0.449 271 K N 0.500 120.858 120.400 -0.071 0.000 2.074 271 K HA -0.202 4.132 4.320 0.025 0.000 0.209 271 K C 2.072 178.623 176.600 -0.082 0.000 1.048 271 K CA 1.327 57.572 56.287 -0.070 0.000 0.926 271 K CB -0.103 32.343 32.500 -0.090 0.000 0.713 271 K HN 0.099 nan 8.250 nan 0.000 0.444 272 A N -0.223 122.449 122.820 -0.246 0.000 1.897 272 A HA -0.112 4.222 4.320 0.025 0.000 0.215 272 A C 1.198 178.691 177.584 -0.153 0.000 1.181 272 A CA 1.162 52.973 52.037 -0.378 0.000 0.620 272 A CB -0.295 18.081 19.000 -1.041 0.000 0.821 272 A HN 0.411 nan 8.150 nan 0.000 0.443 273 Y N -2.256 118.087 120.300 0.071 0.000 2.500 273 Y HA 0.190 4.754 4.550 0.023 0.000 0.246 273 Y C 1.724 177.703 175.900 0.131 0.000 1.146 273 Y CA -0.648 57.518 58.100 0.110 0.000 1.230 273 Y CB -0.712 37.814 38.460 0.110 0.000 1.214 273 Y HN 0.541 nan 8.280 nan 0.000 0.526 274 H N -0.127 119.038 119.070 0.158 0.000 2.456 274 H HA 0.050 4.625 4.556 0.032 0.000 0.296 274 H C 0.937 176.318 175.328 0.087 0.000 1.079 274 H CA 1.198 57.306 56.048 0.100 0.000 1.322 274 H CB 0.520 30.316 29.762 0.056 0.000 1.388 274 H HN 0.247 nan 8.280 nan 0.000 0.538 275 A N 0.750 123.640 122.820 0.116 0.000 2.631 275 A HA 0.166 4.501 4.320 0.025 0.000 0.294 275 A C -0.364 177.259 177.584 0.066 0.000 1.156 275 A CA -0.359 51.705 52.037 0.044 0.000 0.963 275 A CB 0.405 19.443 19.000 0.063 0.000 1.202 275 A HN 0.127 nan 8.150 nan 0.000 0.523 276 E N 0.688 120.955 120.200 0.111 0.000 2.081 276 E HA 0.255 4.620 4.350 0.025 0.000 0.276 276 E C -2.024 174.586 176.600 0.015 0.000 0.950 276 E CA -1.936 54.532 56.400 0.114 0.000 0.776 276 E CB 1.523 31.371 29.700 0.247 0.000 1.094 276 E HN 0.120 nan 8.360 nan 0.000 0.402 277 P HA -0.078 nan 4.420 nan 0.000 0.220 277 P C 0.556 177.666 177.300 -0.317 0.000 1.148 277 P CA 1.007 63.920 63.100 -0.312 0.000 0.803 277 P CB 0.131 31.482 31.700 -0.582 0.000 0.782 278 F N -1.676 118.310 119.950 0.059 0.000 2.727 278 F HA 0.162 4.703 4.527 0.023 0.000 0.302 278 F C 0.912 176.741 175.800 0.047 0.000 1.097 278 F CA -0.252 57.779 58.000 0.052 0.000 1.330 278 F CB -0.017 39.007 39.000 0.040 0.000 1.084 278 F HN -0.204 nan 8.300 nan 0.000 0.578 279 I N 0.227 120.889 120.570 0.154 0.000 2.339 279 I HA 0.138 4.323 4.170 0.025 0.000 0.290 279 I C -1.028 175.167 176.117 0.130 0.000 0.994 279 I CA -1.141 60.174 61.300 0.026 0.000 1.191 279 I CB 0.464 38.249 38.000 -0.359 0.000 1.343 279 I HN -0.033 nan 8.210 nan 0.000 0.458 280 Y N 7.252 127.562 120.300 0.017 0.000 2.402 280 Y HA 0.463 5.036 4.550 0.038 0.000 0.332 280 Y C -0.649 175.234 175.900 -0.029 0.000 0.960 280 Y CA -1.041 57.032 58.100 -0.044 0.000 1.228 280 Y CB 1.372 39.710 38.460 -0.203 0.000 1.120 280 Y HN 0.515 nan 8.280 nan 0.000 0.491 281 L N 7.037 128.117 121.223 -0.240 0.000 2.369 281 L HA 0.277 4.632 4.340 0.025 0.000 0.279 281 L C -0.532 176.054 176.870 -0.473 0.000 1.108 281 L CA -0.196 54.538 54.840 -0.176 0.000 0.852 281 L CB 0.080 42.172 42.059 0.055 0.000 1.169 281 L HN 0.574 nan 8.230 nan 0.000 0.452 282 M N 6.552 125.952 119.600 -0.333 0.000 2.249 282 M HA 0.181 4.676 4.480 0.025 0.000 0.340 282 M C -1.894 174.268 176.300 -0.232 0.000 1.166 282 M CA -1.841 53.271 55.300 -0.313 0.000 1.115 282 M CB -0.659 31.886 32.600 -0.092 0.000 1.606 282 M HN 0.400 nan 8.290 nan 0.000 0.448 283 P HA 0.032 nan 4.420 nan 0.000 0.266 283 P C -0.221 177.046 177.300 -0.055 0.000 1.195 283 P CA -0.065 62.981 63.100 -0.091 0.000 0.768 283 P CB 0.354 32.032 31.700 -0.037 0.000 0.838 284 E N 1.618 121.794 120.200 -0.041 0.000 2.502 284 E HA 0.081 4.446 4.350 0.025 0.000 0.261 284 E C 1.241 177.828 176.600 -0.022 0.000 0.974 284 E CA 1.220 57.601 56.400 -0.032 0.000 0.936 284 E CB -0.297 29.390 29.700 -0.022 0.000 0.926 284 E HN 0.771 nan 8.360 nan 0.000 0.459 285 G N 3.296 112.082 108.800 -0.023 0.000 2.225 285 G HA2 -0.320 3.655 3.960 0.025 0.000 0.254 285 G HA3 -0.320 3.655 3.960 0.025 0.000 0.254 285 G C 0.142 175.037 174.900 -0.007 0.000 0.988 285 G CA 0.378 45.470 45.100 -0.014 0.000 0.625 285 G HN 0.554 nan 8.290 nan 0.000 0.527 286 Q N -0.374 119.422 119.800 -0.007 0.000 2.235 286 Q HA 0.785 5.140 4.340 0.025 0.000 0.256 286 Q C -0.110 175.894 176.000 0.006 0.000 0.951 286 Q CA -0.479 55.329 55.803 0.010 0.000 0.890 286 Q CB 1.766 30.521 28.738 0.028 0.000 1.279 286 Q HN 0.377 nan 8.270 nan 0.000 0.444 287 L N 2.420 123.658 121.223 0.025 0.000 2.354 287 L HA 0.581 4.936 4.340 0.025 0.000 0.269 287 L C -2.295 174.616 176.870 0.070 0.000 1.005 287 L CA -2.347 52.509 54.840 0.027 0.000 0.819 287 L CB 1.811 43.876 42.059 0.011 0.000 1.311 287 L HN 0.447 nan 8.230 nan 0.000 0.423 288 P HA 0.253 nan 4.420 nan 0.000 0.272 288 P C -1.487 175.868 177.300 0.091 0.000 1.223 288 P CA -0.448 62.738 63.100 0.143 0.000 0.784 288 P CB 0.523 32.308 31.700 0.142 0.000 0.923 289 R N -0.578 119.976 120.500 0.089 0.000 2.621 289 R HA 0.407 4.762 4.340 0.025 0.000 0.284 289 R C 0.553 176.851 176.300 -0.004 0.000 0.998 289 R CA -0.662 55.461 56.100 0.038 0.000 0.895 289 R CB 0.622 30.945 30.300 0.038 0.000 1.195 289 R HN 0.437 nan 8.270 nan 0.000 0.450 290 T N -0.418 114.126 114.554 -0.017 0.000 2.833 290 T HA -0.095 4.270 4.350 0.025 0.000 0.269 290 T C 1.981 176.644 174.700 -0.061 0.000 1.054 290 T CA 1.334 63.405 62.100 -0.048 0.000 1.135 290 T CB -0.427 68.420 68.868 -0.034 0.000 0.869 290 T HN 0.771 nan 8.240 nan 0.000 0.466 291 G N 1.290 110.067 108.800 -0.038 0.000 2.450 291 G HA2 0.004 3.978 3.960 0.025 0.000 0.220 291 G HA3 0.004 3.978 3.960 0.025 0.000 0.220 291 G C 1.789 176.661 174.900 -0.046 0.000 1.130 291 G CA 0.722 45.800 45.100 -0.037 0.000 0.760 291 G HN 0.774 nan 8.290 nan 0.000 0.557 292 A N 0.113 122.904 122.820 -0.048 0.000 2.067 292 A HA 0.249 4.583 4.320 0.025 0.000 0.217 292 A C 2.358 179.850 177.584 -0.153 0.000 1.156 292 A CA 1.787 53.796 52.037 -0.046 0.000 0.683 292 A CB -0.166 18.867 19.000 0.056 0.000 0.808 292 A HN 0.863 nan 8.150 nan 0.000 0.455 293 V N -3.321 116.457 119.914 -0.227 0.000 3.643 293 V HA 0.369 4.504 4.120 0.025 0.000 0.280 293 V C 0.824 176.833 176.094 -0.141 0.000 1.351 293 V CA -0.467 61.676 62.300 -0.261 0.000 1.073 293 V CB -0.821 30.781 31.823 -0.369 0.000 0.863 293 V HN 0.280 nan 8.190 nan 0.000 0.436 294 I N 3.140 123.645 120.570 -0.109 0.000 2.752 294 I HA 0.374 4.559 4.170 0.025 0.000 0.289 294 I C 1.604 177.677 176.117 -0.073 0.000 1.197 294 I CA 1.900 63.148 61.300 -0.086 0.000 1.432 294 I CB 0.389 38.343 38.000 -0.076 0.000 1.359 294 I HN 0.526 nan 8.210 nan 0.000 0.571 295 G N 3.858 112.614 108.800 -0.073 0.000 2.184 295 G HA2 -0.274 3.701 3.960 0.025 0.000 0.264 295 G HA3 -0.274 3.701 3.960 0.025 0.000 0.264 295 G C 0.204 175.074 174.900 -0.050 0.000 0.975 295 G CA 0.361 45.425 45.100 -0.060 0.000 0.642 295 G HN 0.881 nan 8.290 nan 0.000 0.536 296 S N -1.463 114.202 115.700 -0.059 0.000 2.677 296 S HA 0.656 5.141 4.470 0.025 0.000 0.304 296 S C 0.276 174.830 174.600 -0.076 0.000 1.108 296 S CA 0.067 58.244 58.200 -0.039 0.000 0.944 296 S CB 1.892 65.084 63.200 -0.013 0.000 1.127 296 S HN 0.319 nan 8.310 nan 0.000 0.511 297 N N 0.206 118.852 118.700 -0.090 0.000 2.313 297 N HA 0.352 5.107 4.740 0.025 0.000 0.207 297 N C 0.019 175.403 175.510 -0.209 0.000 1.141 297 N CA 0.054 52.935 53.050 -0.280 0.000 0.830 297 N CB -0.023 38.098 38.487 -0.610 0.000 1.008 297 N HN 0.803 nan 8.380 nan 0.000 0.481 298 A N -0.230 122.598 122.820 0.013 0.000 2.279 298 A HA 0.798 5.133 4.320 0.025 0.000 0.303 298 A C -0.371 177.234 177.584 0.034 0.000 1.108 298 A CA -0.544 51.570 52.037 0.130 0.000 0.830 298 A CB 0.821 19.944 19.000 0.206 0.000 1.106 298 A HN 0.288 nan 8.150 nan 0.000 0.493 299 A N 1.083 123.972 122.820 0.116 0.000 2.319 299 A HA 0.622 4.957 4.320 0.025 0.000 0.310 299 A C -0.613 177.126 177.584 0.258 0.000 1.152 299 A CA -0.478 51.610 52.037 0.085 0.000 0.783 299 A CB 0.263 19.286 19.000 0.038 0.000 1.184 299 A HN 0.935 nan 8.150 nan 0.000 0.474 300 H N 2.400 121.516 119.070 0.077 0.000 2.517 300 H HA 0.532 5.103 4.556 0.026 0.000 0.317 300 H C -0.623 174.746 175.328 0.067 0.000 1.080 300 H CA -0.498 55.622 56.048 0.121 0.000 1.301 300 H CB 1.316 31.173 29.762 0.158 0.000 1.425 300 H HN 0.509 nan 8.280 nan 0.000 0.471 301 I N 2.225 122.891 120.570 0.159 0.000 2.545 301 I HA 0.549 4.734 4.170 0.025 0.000 0.292 301 I C -0.326 175.797 176.117 0.010 0.000 1.040 301 I CA -0.826 60.522 61.300 0.080 0.000 1.068 301 I CB 1.948 40.011 38.000 0.104 0.000 1.251 301 I HN 0.563 nan 8.210 nan 0.000 0.424 302 A N 5.569 128.367 122.820 -0.036 0.000 2.413 302 A HA 0.916 5.251 4.320 0.025 0.000 0.307 302 A C -0.723 176.743 177.584 -0.195 0.000 1.087 302 A CA -0.582 51.397 52.037 -0.097 0.000 0.750 302 A CB 2.163 21.122 19.000 -0.068 0.000 1.296 302 A HN 0.635 nan 8.150 nan 0.000 0.423 303 V N -2.228 117.543 119.914 -0.239 0.000 3.040 303 V HA 1.046 5.181 4.120 0.025 0.000 0.312 303 V C -0.206 175.747 176.094 -0.236 0.000 1.115 303 V CA -0.195 61.893 62.300 -0.354 0.000 0.998 303 V CB 1.123 32.725 31.823 -0.369 0.000 1.042 303 V HN 2.411 nan 8.190 nan 0.000 0.433 304 A N 1.763 124.408 122.820 -0.292 0.000 2.586 304 A HA 0.891 5.226 4.320 0.025 0.000 0.290 304 A C -1.461 176.067 177.584 -0.094 0.000 1.086 304 A CA -0.487 51.468 52.037 -0.138 0.000 0.665 304 A CB 1.762 20.684 19.000 -0.129 0.000 1.279 304 A HN 1.648 nan 8.150 nan 0.000 0.423 305 V N 1.466 121.379 119.914 -0.002 0.000 2.540 305 V HA 0.440 4.575 4.120 0.025 0.000 0.302 305 V C -1.016 175.085 176.094 0.011 0.000 1.035 305 V CA -0.476 61.853 62.300 0.049 0.000 0.873 305 V CB 1.829 33.706 31.823 0.090 0.000 0.992 305 V HN 0.862 nan 8.190 nan 0.000 0.428 306 D N 3.434 123.840 120.400 0.010 0.000 2.456 306 D HA 0.212 4.867 4.640 0.025 0.000 0.219 306 D C 1.082 177.393 176.300 0.018 0.000 1.126 306 D CA -0.062 53.940 54.000 0.003 0.000 0.890 306 D CB 1.112 41.909 40.800 -0.005 0.000 1.025 306 D HN 0.644 nan 8.370 nan 0.000 0.511 307 E N 1.862 122.072 120.200 0.017 0.000 2.058 307 E HA -0.187 4.178 4.350 0.025 0.000 0.194 307 E C 0.779 177.388 176.600 0.016 0.000 0.997 307 E CA 1.049 57.461 56.400 0.019 0.000 0.801 307 E CB 0.290 29.998 29.700 0.015 0.000 0.746 307 E HN 0.488 nan 8.360 nan 0.000 0.450 308 D N 0.250 120.656 120.400 0.011 0.000 2.149 308 D HA -0.125 4.530 4.640 0.025 0.000 0.198 308 D C 1.530 177.837 176.300 0.011 0.000 0.990 308 D CA 1.304 55.309 54.000 0.009 0.000 0.839 308 D CB -0.119 40.684 40.800 0.005 0.000 0.948 308 D HN 0.172 nan 8.370 nan 0.000 0.460 309 A N -0.159 122.668 122.820 0.013 0.000 2.275 309 A HA 0.032 4.367 4.320 0.025 0.000 0.212 309 A C 0.612 178.211 177.584 0.025 0.000 1.201 309 A CA 0.069 52.115 52.037 0.016 0.000 0.843 309 A CB -0.251 18.757 19.000 0.012 0.000 0.873 309 A HN 0.169 nan 8.150 nan 0.000 0.492 310 Q N -0.064 119.753 119.800 0.029 0.000 2.435 310 Q HA -0.145 4.210 4.340 0.025 0.000 0.312 310 Q C -0.779 175.256 176.000 0.058 0.000 1.333 310 Q CA 1.023 56.850 55.803 0.040 0.000 0.883 310 Q CB -2.129 26.628 28.738 0.032 0.000 1.170 310 Q HN 0.508 nan 8.270 nan 0.000 0.443 311 T N 0.501 115.094 114.554 0.065 0.000 2.841 311 T HA 0.507 4.872 4.350 0.025 0.000 0.285 311 T C -0.773 174.001 174.700 0.123 0.000 0.991 311 T CA -0.609 61.542 62.100 0.085 0.000 0.966 311 T CB 0.698 69.593 68.868 0.045 0.000 0.962 311 T HN 0.271 nan 8.240 nan 0.000 0.438 312 F N 4.547 124.501 119.950 0.007 0.000 2.427 312 F HA 0.604 5.123 4.527 -0.013 0.000 0.352 312 F C -0.667 175.132 175.800 -0.002 0.000 1.100 312 F CA -0.588 57.412 58.000 -0.000 0.000 1.191 312 F CB 0.573 39.581 39.000 0.014 0.000 1.128 312 F HN 0.256 nan 8.300 nan 0.000 0.533 313 V N 5.635 125.062 119.914 -0.811 0.000 2.487 313 V HA 0.800 4.935 4.120 0.025 0.000 0.298 313 V C -0.467 175.040 176.094 -0.978 0.000 1.028 313 V CA -0.702 61.210 62.300 -0.645 0.000 0.860 313 V CB 1.136 32.768 31.823 -0.319 0.000 0.991 313 V HN 1.050 nan 8.190 nan 0.000 0.427 314 A N 5.969 128.390 122.820 -0.666 0.000 2.356 314 A HA 0.907 5.241 4.320 0.025 0.000 0.310 314 A C -1.069 176.409 177.584 -0.175 0.000 1.075 314 A CA -0.504 51.262 52.037 -0.452 0.000 0.746 314 A CB 1.135 20.008 19.000 -0.212 0.000 1.221 314 A HN 0.600 nan 8.150 nan 0.000 0.443 315 I N 1.799 122.298 120.570 -0.118 0.000 2.378 315 I HA 0.628 4.812 4.170 0.025 0.000 0.291 315 I C 0.344 176.474 176.117 0.021 0.000 0.992 315 I CA -0.401 60.879 61.300 -0.034 0.000 1.154 315 I CB 1.056 39.036 38.000 -0.033 0.000 1.315 315 I HN 0.741 nan 8.210 nan 0.000 0.448 316 A N 5.156 128.009 122.820 0.056 0.000 2.343 316 A HA 0.907 5.242 4.320 0.025 0.000 0.316 316 A C -0.506 177.119 177.584 0.068 0.000 1.104 316 A CA -0.566 51.518 52.037 0.079 0.000 0.768 316 A CB 1.564 20.625 19.000 0.103 0.000 1.213 316 A HN 0.817 nan 8.150 nan 0.000 0.456 317 A N 2.546 125.403 122.820 0.061 0.000 2.331 317 A HA 0.819 5.154 4.320 0.025 0.000 0.320 317 A C -0.280 177.289 177.584 -0.027 0.000 1.138 317 A CA -0.474 51.573 52.037 0.016 0.000 0.790 317 A CB 0.312 19.313 19.000 0.002 0.000 1.206 317 A HN 1.635 nan 8.150 nan 0.000 0.470 318 I N -1.278 119.269 120.570 -0.040 0.000 3.074 318 I HA 0.545 4.730 4.170 0.025 0.000 0.310 318 I C -1.161 174.908 176.117 -0.081 0.000 1.153 318 I CA -0.968 60.292 61.300 -0.066 0.000 0.993 318 I CB 2.185 40.160 38.000 -0.042 0.000 1.237 318 I HN 0.436 nan 8.210 nan 0.000 0.443 319 D N 3.505 123.849 120.400 -0.095 0.000 2.336 319 D HA 0.054 4.709 4.640 0.025 0.000 0.249 319 D C 1.114 177.360 176.300 -0.089 0.000 1.213 319 D CA -0.063 53.881 54.000 -0.093 0.000 0.870 319 D CB 0.814 41.556 40.800 -0.097 0.000 1.076 319 D HN 0.721 nan 8.370 nan 0.000 0.483 320 N N 4.613 123.257 118.700 -0.093 0.000 2.258 320 N HA -0.203 4.552 4.740 0.025 0.000 0.187 320 N C 1.514 176.979 175.510 -0.074 0.000 1.012 320 N CA 0.920 53.911 53.050 -0.098 0.000 0.870 320 N CB -0.176 38.233 38.487 -0.129 0.000 0.977 320 N HN 0.506 nan 8.380 nan 0.000 0.434 321 L N -0.142 121.035 121.223 -0.077 0.000 2.529 321 L HA 0.137 4.492 4.340 0.025 0.000 0.223 321 L C 1.639 178.469 176.870 -0.067 0.000 1.113 321 L CA -0.032 54.772 54.840 -0.060 0.000 0.861 321 L CB 0.293 42.309 42.059 -0.072 0.000 1.012 321 L HN -0.008 nan 8.230 nan 0.000 0.461 322 V N -0.991 118.872 119.914 -0.084 0.000 3.149 322 V HA 0.016 4.151 4.120 0.025 0.000 0.217 322 V C 1.951 177.973 176.094 -0.120 0.000 1.152 322 V CA 0.463 62.703 62.300 -0.101 0.000 1.286 322 V CB -0.201 31.558 31.823 -0.107 0.000 1.179 322 V HN 0.095 nan 8.190 nan 0.000 0.509 323 K N 1.699 122.019 120.400 -0.134 0.000 2.288 323 K HA 0.015 4.350 4.320 0.025 0.000 0.201 323 K C 1.717 178.258 176.600 -0.098 0.000 1.048 323 K CA 1.507 57.706 56.287 -0.147 0.000 0.956 323 K CB -0.810 31.608 32.500 -0.138 0.000 0.746 323 K HN 0.459 nan 8.250 nan 0.000 0.461 324 G N -1.398 107.354 108.800 -0.080 0.000 2.813 324 G HA2 -0.017 3.958 3.960 0.025 0.000 0.209 324 G HA3 -0.017 3.958 3.960 0.025 0.000 0.209 324 G C 0.590 175.460 174.900 -0.051 0.000 1.150 324 G CA 1.020 46.081 45.100 -0.064 0.000 0.785 324 G HN 0.417 nan 8.290 nan 0.000 0.535 325 T N -0.762 113.763 114.554 -0.050 0.000 3.442 325 T HA 0.316 4.681 4.350 0.025 0.000 0.135 325 T C 2.266 176.955 174.700 -0.018 0.000 0.806 325 T CA 0.535 62.623 62.100 -0.019 0.000 0.810 325 T CB -0.512 68.359 68.868 0.006 0.000 1.131 325 T HN 0.096 nan 8.240 nan 0.000 0.264 326 A N 1.040 123.841 122.820 -0.032 0.000 2.016 326 A HA 0.406 4.741 4.320 0.025 0.000 0.217 326 A C 2.238 179.791 177.584 -0.051 0.000 1.162 326 A CA 1.866 53.876 52.037 -0.046 0.000 0.662 326 A CB -1.196 17.753 19.000 -0.083 0.000 0.812 326 A HN 0.571 nan 8.150 nan 0.000 0.450 327 G N -0.289 108.464 108.800 -0.079 0.000 2.394 327 G HA2 0.074 4.049 3.960 0.025 0.000 0.215 327 G HA3 0.074 4.049 3.960 0.025 0.000 0.215 327 G C 1.742 176.574 174.900 -0.112 0.000 1.165 327 G CA 1.178 46.208 45.100 -0.116 0.000 0.784 327 G HN 0.692 nan 8.290 nan 0.000 0.535 328 A N 1.350 124.110 122.820 -0.100 0.000 1.908 328 A HA 0.154 4.489 4.320 0.025 0.000 0.218 328 A C 2.816 180.396 177.584 -0.006 0.000 1.181 328 A CA 2.503 54.494 52.037 -0.076 0.000 0.627 328 A CB -0.867 18.082 19.000 -0.085 0.000 0.818 328 A HN 0.805 nan 8.150 nan 0.000 0.445 329 A N -0.905 121.945 122.820 0.050 0.000 1.902 329 A HA 0.011 4.346 4.320 0.025 0.000 0.217 329 A C 2.229 179.966 177.584 0.255 0.000 1.181 329 A CA 1.821 53.963 52.037 0.174 0.000 0.623 329 A CB -0.841 18.340 19.000 0.302 0.000 0.818 329 A HN 0.416 nan 8.150 nan 0.000 0.443 330 V N -0.140 119.898 119.914 0.206 0.000 2.548 330 V HA -0.229 3.906 4.120 0.025 0.000 0.249 330 V C 2.642 178.852 176.094 0.193 0.000 1.055 330 V CA 2.015 64.462 62.300 0.244 0.000 1.065 330 V CB -0.576 31.348 31.823 0.169 0.000 0.681 330 V HN 0.750 nan 8.190 nan 0.000 0.462 331 Q N -0.181 119.683 119.800 0.106 0.000 2.084 331 Q HA -0.182 4.173 4.340 0.025 0.000 0.202 331 Q C 2.336 178.401 176.000 0.107 0.000 0.978 331 Q CA 2.055 57.924 55.803 0.109 0.000 0.844 331 Q CB -0.027 28.722 28.738 0.018 0.000 0.898 331 Q HN 0.624 nan 8.270 nan 0.000 0.426 332 S N 0.578 116.317 115.700 0.067 0.000 2.387 332 S HA -0.105 4.380 4.470 0.025 0.000 0.226 332 S C 1.760 176.358 174.600 -0.002 0.000 1.026 332 S CA 1.038 59.256 58.200 0.030 0.000 0.972 332 S CB -0.205 62.998 63.200 0.005 0.000 0.814 332 S HN 0.452 nan 8.310 nan 0.000 0.477 333 M N 2.069 121.678 119.600 0.014 0.000 2.080 333 M HA -0.184 4.311 4.480 0.025 0.000 0.260 333 M C 1.510 177.766 176.300 -0.074 0.000 1.068 333 M CA 1.557 56.821 55.300 -0.060 0.000 1.109 333 M CB -0.430 32.196 32.600 0.044 0.000 1.342 333 M HN 0.177 nan 8.290 nan 0.000 0.405 334 N N 0.991 119.736 118.700 0.076 0.000 2.069 334 N HA -0.148 4.607 4.740 0.025 0.000 0.191 334 N C 1.818 177.351 175.510 0.039 0.000 1.031 334 N CA 1.494 54.630 53.050 0.144 0.000 0.852 334 N CB -0.711 37.955 38.487 0.298 0.000 1.018 334 N HN 0.403 nan 8.380 nan 0.000 0.423 335 L N 0.796 122.044 121.223 0.043 0.000 2.012 335 L HA -0.179 4.176 4.340 0.025 0.000 0.210 335 L C 2.391 179.226 176.870 -0.057 0.000 1.073 335 L CA 1.416 56.264 54.840 0.015 0.000 0.748 335 L CB -0.508 41.567 42.059 0.026 0.000 0.891 335 L HN 0.137 nan 8.230 nan 0.000 0.431 336 A N -0.440 122.316 122.820 -0.106 0.000 1.972 336 A HA -0.142 4.193 4.320 0.025 0.000 0.219 336 A C 2.141 179.589 177.584 -0.227 0.000 1.169 336 A CA 1.431 53.370 52.037 -0.163 0.000 0.635 336 A CB -0.546 18.337 19.000 -0.196 0.000 0.810 336 A HN 0.426 nan 8.150 nan 0.000 0.446 337 L N -1.660 119.365 121.223 -0.329 0.000 2.567 337 L HA 0.196 4.551 4.340 0.025 0.000 0.225 337 L C 1.683 178.318 176.870 -0.392 0.000 1.119 337 L CA 0.514 55.031 54.840 -0.539 0.000 0.871 337 L CB -0.114 41.256 42.059 -1.148 0.000 1.036 337 L HN 0.578 nan 8.230 nan 0.000 0.459 338 G N -1.039 107.666 108.800 -0.159 0.000 2.143 338 G HA2 -0.243 3.732 3.960 0.025 0.000 0.248 338 G HA3 -0.243 3.732 3.960 0.025 0.000 0.248 338 G C -0.187 174.849 174.900 0.227 0.000 0.991 338 G CA -0.307 44.806 45.100 0.022 0.000 0.689 338 G HN 0.149 nan 8.290 nan 0.000 0.522 339 W N -0.029 121.307 121.300 0.060 0.000 2.303 339 W HA 0.559 5.233 4.660 0.024 0.000 0.334 339 W C -1.883 174.684 176.519 0.080 0.000 1.197 339 W CA -3.157 54.238 57.345 0.083 0.000 1.262 339 W CB -0.641 28.900 29.460 0.134 0.000 1.153 339 W HN -0.045 nan 8.180 nan 0.000 0.596 340 P HA -0.122 nan 4.420 nan 0.000 0.260 340 P C 0.995 178.410 177.300 0.192 0.000 1.172 340 P CA 0.675 63.876 63.100 0.168 0.000 0.760 340 P CB 0.464 32.222 31.700 0.097 0.000 0.773 341 E N 2.427 122.725 120.200 0.163 0.000 2.187 341 E HA -0.245 4.120 4.350 0.025 0.000 0.199 341 E C 1.067 177.826 176.600 0.265 0.000 1.004 341 E CA 1.878 58.397 56.400 0.199 0.000 0.813 341 E CB 0.024 29.827 29.700 0.171 0.000 0.736 341 E HN 0.557 nan 8.360 nan 0.000 0.468 342 T N -1.626 113.044 114.554 0.193 0.000 3.107 342 T HA 0.039 4.404 4.350 0.025 0.000 0.249 342 T C 0.154 174.950 174.700 0.161 0.000 1.096 342 T CA -0.271 61.976 62.100 0.244 0.000 1.012 342 T CB 0.006 68.872 68.868 -0.005 0.000 0.977 342 T HN -0.104 nan 8.240 nan 0.000 0.527 343 D N 2.058 122.508 120.400 0.084 0.000 2.493 343 D HA 0.390 5.044 4.640 0.025 0.000 0.240 343 D C 1.540 177.669 176.300 -0.284 0.000 1.142 343 D CA 1.584 55.505 54.000 -0.132 0.000 0.872 343 D CB 0.300 41.000 40.800 -0.167 0.000 1.173 343 D HN 0.439 nan 8.370 nan 0.000 0.467 344 G N 2.025 110.634 108.800 -0.317 0.000 2.184 344 G HA2 -0.265 3.710 3.960 0.025 0.000 0.264 344 G HA3 -0.265 3.710 3.960 0.025 0.000 0.264 344 G C 0.134 175.031 174.900 -0.004 0.000 0.975 344 G CA 0.059 45.050 45.100 -0.181 0.000 0.642 344 G HN 0.469 nan 8.290 nan 0.000 0.536 345 L N 1.455 122.717 121.223 0.065 0.000 2.377 345 L HA 0.615 4.970 4.340 0.025 0.000 0.270 345 L C 0.477 177.488 176.870 0.234 0.000 0.991 345 L CA -0.590 54.330 54.840 0.133 0.000 0.851 345 L CB 1.941 44.081 42.059 0.134 0.000 1.218 345 L HN 0.130 nan 8.230 nan 0.000 0.420 346 S N 0.969 116.750 115.700 0.134 0.000 2.565 346 S HA 0.236 4.721 4.470 0.025 0.000 0.276 346 S C 1.019 175.741 174.600 0.203 0.000 1.326 346 S CA -0.554 57.727 58.200 0.135 0.000 1.045 346 S CB 1.429 64.663 63.200 0.057 0.000 0.918 346 S HN 0.482 nan 8.310 nan 0.000 0.505 347 V N 3.279 123.303 119.914 0.183 0.000 3.649 347 V HA 0.384 4.519 4.120 0.025 0.000 0.275 347 V C 0.109 176.253 176.094 0.084 0.000 1.281 347 V CA 0.069 62.477 62.300 0.181 0.000 1.143 347 V CB -0.002 31.905 31.823 0.140 0.000 0.892 347 V HN 0.500 nan 8.190 nan 0.000 0.441 348 V N 2.647 122.590 119.914 0.047 0.000 2.348 348 V HA 0.717 4.852 4.120 0.025 0.000 0.270 348 V C 1.189 177.283 176.094 -0.000 0.000 1.037 348 V CA 0.188 62.496 62.300 0.014 0.000 0.872 348 V CB 0.326 32.150 31.823 0.002 0.000 1.002 348 V HN 0.465 nan 8.190 nan 0.000 0.464 349 G N 3.370 112.162 108.800 -0.014 0.000 2.503 349 G HA2 0.403 4.378 3.960 0.025 0.000 0.257 349 G HA3 0.403 4.378 3.960 0.025 0.000 0.257 349 G C -0.200 174.684 174.900 -0.027 0.000 1.214 349 G CA -0.418 44.661 45.100 -0.035 0.000 0.839 349 G HN 0.586 nan 8.290 nan 0.000 0.559 350 V N 1.749 121.644 119.914 -0.032 0.000 2.267 350 V HA 0.492 4.627 4.120 0.025 0.000 0.254 350 V C 0.773 176.850 176.094 -0.028 0.000 1.144 350 V CA -0.142 62.142 62.300 -0.027 0.000 0.992 350 V CB -0.481 31.325 31.823 -0.028 0.000 1.199 350 V HN 0.929 nan 8.190 nan 0.000 0.493 351 A N 5.910 128.717 122.820 -0.021 0.000 2.356 351 A HA 1.001 5.336 4.320 0.025 0.000 0.323 351 A C -1.598 175.978 177.584 -0.013 0.000 1.119 351 A CA -1.179 50.847 52.037 -0.019 0.000 0.790 351 A CB 0.773 19.764 19.000 -0.014 0.000 1.273 351 A HN 0.643 nan 8.150 nan 0.000 0.452 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726