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 2yr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNISPKAIKV RNIWIGGTEP CICAPVVGED DRKVLREAEE VCRKQPDLLE DATA SEQUENCE WRADFFRAID DQERVLATAN GLRNIAGEIP ILFTIRSERE GGQPIPLNEA DATA SEQUENCE EVRRLIEAIC RSGAIDLVDY ELAYGERIAD VRRMTEECSV WLVVSRHYFD DATA SEQUENCE GTPRKETLLA DMRQAERYGA DIAKVAVMPK SPEDVLVLLQ ATEEARRELA DATA SEQUENCE IPLITMAMGG LGAITRLAGW LFGSAVTFAV GNQSSAPGQI PIDDVRTVLS DATA SEQUENCE ILQTYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 N N 1.801 120.498 118.700 -0.005 0.000 2.415 2 N HA 0.326 5.066 4.740 0.001 0.000 0.248 2 N C 1.192 176.720 175.510 0.032 0.000 1.271 2 N CA 0.079 53.130 53.050 0.002 0.000 0.913 2 N CB 1.018 39.488 38.487 -0.028 0.000 1.129 2 N HN 0.202 nan 8.380 nan 0.000 0.444 3 I N -0.343 120.266 120.570 0.065 0.000 2.127 3 I HA -0.239 3.931 4.170 0.001 0.000 0.241 3 I C 0.632 176.785 176.117 0.061 0.000 1.075 3 I CA 1.303 62.658 61.300 0.093 0.000 1.334 3 I CB -0.089 37.994 38.000 0.139 0.000 1.040 3 I HN 0.290 nan 8.210 nan 0.000 0.405 4 S N 0.329 116.059 115.700 0.050 0.000 2.621 4 S HA 0.289 4.759 4.470 0.001 0.000 0.302 4 S C -1.523 173.095 174.600 0.030 0.000 1.093 4 S CA -1.102 57.124 58.200 0.044 0.000 1.017 4 S CB 1.636 64.866 63.200 0.051 0.000 1.077 4 S HN 0.033 nan 8.310 nan 0.000 0.517 5 P HA -0.080 nan 4.420 nan 0.000 0.220 5 P C -0.107 177.207 177.300 0.025 0.000 1.148 5 P CA 1.206 64.320 63.100 0.023 0.000 0.803 5 P CB 0.236 31.953 31.700 0.028 0.000 0.782 6 K N -0.118 120.307 120.400 0.041 0.000 2.705 6 K HA 0.500 4.820 4.320 0.001 0.000 0.238 6 K C -0.713 175.940 176.600 0.088 0.000 0.996 6 K CA -0.615 55.706 56.287 0.057 0.000 1.007 6 K CB 1.176 33.721 32.500 0.074 0.000 1.206 6 K HN -0.115 nan 8.250 nan 0.000 0.488 7 A N 4.102 126.974 122.820 0.087 0.000 2.547 7 A HA 0.246 4.566 4.320 0.001 0.000 0.233 7 A C -0.098 177.697 177.584 0.352 0.000 1.067 7 A CA 0.116 52.267 52.037 0.189 0.000 0.763 7 A CB 0.175 19.253 19.000 0.131 0.000 1.007 7 A HN 0.622 nan 8.150 nan 0.000 0.506 8 I N 0.772 121.497 120.570 0.258 0.000 2.509 8 I HA 0.340 4.510 4.170 0.001 0.000 0.293 8 I C -0.088 175.852 176.117 -0.294 0.000 1.020 8 I CA -0.694 60.582 61.300 -0.040 0.000 1.088 8 I CB 1.921 39.654 38.000 -0.446 0.000 1.267 8 I HN 0.727 nan 8.210 nan 0.000 0.430 9 K N 5.148 125.179 120.400 -0.615 0.000 2.234 9 K HA 0.536 4.857 4.320 0.001 0.000 0.277 9 K C -1.317 175.016 176.600 -0.445 0.000 1.038 9 K CA -0.239 55.471 56.287 -0.961 0.000 0.888 9 K CB 0.841 32.597 32.500 -1.239 0.000 1.091 9 K HN 0.348 nan 8.250 nan 0.000 0.467 10 V N 6.666 126.342 119.914 -0.396 0.000 2.376 10 V HA 0.357 4.477 4.120 0.001 0.000 0.287 10 V C -0.247 175.775 176.094 -0.119 0.000 1.015 10 V CA -0.969 61.230 62.300 -0.167 0.000 0.834 10 V CB 1.100 32.754 31.823 -0.283 0.000 1.001 10 V HN 0.902 nan 8.190 nan 0.000 0.428 11 R N 4.902 125.378 120.500 -0.040 0.000 3.038 11 R HA -0.251 4.089 4.340 0.001 0.000 0.242 11 R C 0.933 177.180 176.300 -0.089 0.000 0.866 11 R CA 0.763 56.835 56.100 -0.048 0.000 0.601 11 R CB -1.316 28.975 30.300 -0.015 0.000 1.107 11 R HN 0.903 nan 8.270 nan 0.000 0.492 12 N N -1.882 116.733 118.700 -0.142 0.000 2.962 12 N HA -0.198 4.542 4.740 0.001 0.000 0.206 12 N C -0.356 175.071 175.510 -0.139 0.000 0.907 12 N CA 1.703 54.680 53.050 -0.123 0.000 1.029 12 N CB -0.340 38.110 38.487 -0.061 0.000 1.009 12 N HN 0.371 nan 8.380 nan 0.000 0.587 13 I N 0.578 121.037 120.570 -0.184 0.000 2.530 13 I HA 0.416 4.586 4.170 0.001 0.000 0.297 13 I C -0.704 175.279 176.117 -0.223 0.000 1.011 13 I CA -0.552 60.672 61.300 -0.127 0.000 1.107 13 I CB 0.836 38.791 38.000 -0.075 0.000 1.285 13 I HN 0.066 nan 8.210 nan 0.000 0.436 14 W N 7.187 128.451 121.300 -0.060 0.000 2.390 14 W HA 0.623 5.283 4.660 0.001 0.000 0.312 14 W C -0.609 175.859 176.519 -0.086 0.000 1.123 14 W CA -0.269 57.032 57.345 -0.073 0.000 1.202 14 W CB 1.104 30.533 29.460 -0.052 0.000 1.251 14 W HN 0.148 nan 8.180 nan 0.000 0.511 15 I N 3.537 124.189 120.570 0.136 0.000 2.389 15 I HA 0.476 4.647 4.170 0.001 0.000 0.288 15 I C 0.858 177.027 176.117 0.087 0.000 0.999 15 I CA -0.380 60.951 61.300 0.051 0.000 1.129 15 I CB 1.472 39.435 38.000 -0.062 0.000 1.288 15 I HN 0.798 nan 8.210 nan 0.000 0.444 16 G N 3.802 112.651 108.800 0.082 0.000 2.179 16 G HA2 -0.167 3.793 3.960 0.001 0.000 0.220 16 G HA3 -0.167 3.793 3.960 0.001 0.000 0.220 16 G C 0.449 175.381 174.900 0.054 0.000 0.990 16 G CA -0.165 44.978 45.100 0.072 0.000 0.646 16 G HN 0.883 nan 8.290 nan 0.000 0.517 17 G N -0.341 108.487 108.800 0.046 0.000 3.086 17 G HA2 0.431 4.391 3.960 0.001 0.000 0.159 17 G HA3 0.431 4.391 3.960 0.001 0.000 0.159 17 G C 1.255 176.141 174.900 -0.024 0.000 1.654 17 G CA 1.453 46.530 45.100 -0.038 0.000 1.078 17 G HN 0.463 nan 8.290 nan 0.000 0.558 18 T N 0.811 115.331 114.554 -0.058 0.000 2.937 18 T HA 0.117 4.468 4.350 0.001 0.000 0.260 18 T C 0.425 175.081 174.700 -0.074 0.000 1.051 18 T CA 0.637 62.711 62.100 -0.043 0.000 1.141 18 T CB 0.005 68.832 68.868 -0.069 0.000 0.879 18 T HN 0.236 nan 8.240 nan 0.000 0.459 19 E N 2.586 122.732 120.200 -0.091 0.000 2.227 19 E HA 0.296 4.646 4.350 0.001 0.000 0.282 19 E C -2.512 173.999 176.600 -0.149 0.000 1.015 19 E CA -2.945 53.361 56.400 -0.157 0.000 0.823 19 E CB 0.704 30.339 29.700 -0.108 0.000 1.081 19 E HN 0.226 nan 8.360 nan 0.000 0.396 20 P HA 0.158 nan 4.420 nan 0.000 0.275 20 P C -0.326 176.912 177.300 -0.102 0.000 1.228 20 P CA -0.392 62.602 63.100 -0.175 0.000 0.786 20 P CB 0.720 32.200 31.700 -0.366 0.000 0.927 21 C N 3.036 122.324 119.300 -0.020 0.000 2.365 21 C HA 0.487 4.948 4.460 0.001 0.000 0.351 21 C C 0.853 175.846 174.990 0.006 0.000 1.240 21 C CA -0.419 58.591 59.018 -0.012 0.000 2.062 21 C CB -0.286 27.456 27.740 0.004 0.000 2.387 21 C HN 0.441 nan 8.230 nan 0.000 0.537 22 I N 2.498 123.057 120.570 -0.018 0.000 2.321 22 I HA 0.284 4.455 4.170 0.001 0.000 0.291 22 I C 0.081 176.160 176.117 -0.064 0.000 0.998 22 I CA 0.095 61.388 61.300 -0.012 0.000 1.227 22 I CB 0.814 38.801 38.000 -0.020 0.000 1.368 22 I HN 0.627 nan 8.210 nan 0.000 0.466 23 C N 6.503 125.728 119.300 -0.126 0.000 2.329 23 C HA 0.849 5.309 4.460 0.001 0.000 0.329 23 C C 0.367 175.155 174.990 -0.337 0.000 1.275 23 C CA -0.201 58.618 59.018 -0.332 0.000 1.726 23 C CB 0.231 27.524 27.740 -0.745 0.000 2.291 23 C HN 0.852 nan 8.230 nan 0.000 0.514 24 A N 8.401 131.077 122.820 -0.240 0.000 2.318 24 A HA 0.856 5.177 4.320 0.001 0.000 0.317 24 A C -2.733 174.766 177.584 -0.141 0.000 1.159 24 A CA -1.269 50.678 52.037 -0.149 0.000 0.799 24 A CB 1.147 20.101 19.000 -0.077 0.000 1.194 24 A HN 0.790 nan 8.150 nan 0.000 0.479 25 P HA 0.407 nan 4.420 nan 0.000 0.281 25 P C -0.826 176.451 177.300 -0.039 0.000 1.249 25 P CA -0.249 62.817 63.100 -0.057 0.000 0.810 25 P CB 1.642 33.331 31.700 -0.018 0.000 1.008 26 V N 3.327 123.240 119.914 -0.001 0.000 2.407 26 V HA 0.266 4.387 4.120 0.001 0.000 0.291 26 V C 0.279 176.360 176.094 -0.021 0.000 1.018 26 V CA -0.703 61.606 62.300 0.016 0.000 0.842 26 V CB 1.760 33.639 31.823 0.093 0.000 0.996 26 V HN 0.456 nan 8.190 nan 0.000 0.426 27 V N 2.048 121.861 119.914 -0.169 0.000 2.409 27 V HA 1.063 5.183 4.120 0.001 0.000 0.291 27 V C 0.131 176.125 176.094 -0.167 0.000 1.020 27 V CA -0.335 61.708 62.300 -0.428 0.000 0.848 27 V CB 1.421 32.580 31.823 -1.105 0.000 0.990 27 V HN 0.948 nan 8.190 nan 0.000 0.430 28 G N 2.499 111.327 108.800 0.047 0.000 2.733 28 G HA2 0.446 4.406 3.960 0.001 0.000 0.289 28 G HA3 0.446 4.406 3.960 0.001 0.000 0.289 28 G C -0.054 175.001 174.900 0.257 0.000 1.473 28 G CA 0.017 45.213 45.100 0.160 0.000 1.123 28 G HN 0.886 nan 8.290 nan 0.000 0.544 29 E N 0.901 121.210 120.200 0.181 0.000 2.110 29 E HA -0.104 4.247 4.350 0.001 0.000 0.193 29 E C 0.603 177.168 176.600 -0.058 0.000 0.988 29 E CA 1.777 58.246 56.400 0.117 0.000 0.804 29 E CB 0.235 29.976 29.700 0.068 0.000 0.745 29 E HN 0.714 nan 8.360 nan 0.000 0.458 30 D N -2.434 117.935 120.400 -0.051 0.000 2.559 30 D HA 0.066 4.706 4.640 0.001 0.000 0.250 30 D C 0.184 176.502 176.300 0.029 0.000 1.135 30 D CA -0.409 53.454 54.000 -0.227 0.000 0.955 30 D CB 0.804 41.501 40.800 -0.172 0.000 1.442 30 D HN -0.147 nan 8.370 nan 0.000 0.471 31 D N -0.561 119.880 120.400 0.068 0.000 2.157 31 D HA -0.285 4.355 4.640 0.001 0.000 0.191 31 D C 1.593 177.986 176.300 0.156 0.000 1.004 31 D CA 1.834 56.005 54.000 0.286 0.000 0.854 31 D CB 0.281 41.223 40.800 0.237 0.000 0.936 31 D HN 0.257 nan 8.370 nan 0.000 0.446 32 R N 0.254 120.802 120.500 0.080 0.000 2.066 32 R HA -0.001 4.339 4.340 0.001 0.000 0.232 32 R C 2.250 178.584 176.300 0.057 0.000 1.131 32 R CA 1.054 57.186 56.100 0.054 0.000 0.955 32 R CB -0.306 30.012 30.300 0.030 0.000 0.851 32 R HN 0.164 nan 8.270 nan 0.000 0.432 33 K N 0.262 120.700 120.400 0.063 0.000 2.002 33 K HA -0.066 4.255 4.320 0.001 0.000 0.209 33 K C 2.129 178.782 176.600 0.088 0.000 1.048 33 K CA 1.339 57.664 56.287 0.064 0.000 0.930 33 K CB -0.962 31.578 32.500 0.066 0.000 0.714 33 K HN 0.049 nan 8.250 nan 0.000 0.438 34 V N 2.618 122.626 119.914 0.157 0.000 2.231 34 V HA -0.282 3.838 4.120 0.001 0.000 0.248 34 V C 2.486 178.628 176.094 0.080 0.000 1.054 34 V CA 2.208 64.621 62.300 0.188 0.000 1.015 34 V CB -0.947 31.090 31.823 0.357 0.000 0.638 34 V HN 0.292 nan 8.190 nan 0.000 0.444 35 L N -0.328 120.928 121.223 0.054 0.000 2.191 35 L HA -0.113 4.228 4.340 0.001 0.000 0.212 35 L C 2.281 179.153 176.870 0.003 0.000 1.103 35 L CA 1.721 56.562 54.840 0.002 0.000 0.769 35 L CB -1.064 40.997 42.059 0.004 0.000 0.908 35 L HN 0.114 nan 8.230 nan 0.000 0.438 36 R N -0.041 120.470 120.500 0.019 0.000 2.062 36 R HA -0.074 4.266 4.340 0.001 0.000 0.229 36 R C 2.292 178.595 176.300 0.005 0.000 1.128 36 R CA 1.213 57.319 56.100 0.011 0.000 0.960 36 R CB -0.368 29.942 30.300 0.016 0.000 0.855 36 R HN 0.299 nan 8.270 nan 0.000 0.432 37 E N 0.891 121.098 120.200 0.012 0.000 2.085 37 E HA -0.179 4.172 4.350 0.001 0.000 0.194 37 E C 1.900 178.496 176.600 -0.006 0.000 0.994 37 E CA 1.663 58.065 56.400 0.004 0.000 0.801 37 E CB -0.384 29.322 29.700 0.009 0.000 0.743 37 E HN 0.364 nan 8.360 nan 0.000 0.453 38 A N 0.938 123.752 122.820 -0.010 0.000 1.883 38 A HA -0.270 4.050 4.320 0.001 0.000 0.217 38 A C 2.208 179.775 177.584 -0.029 0.000 1.186 38 A CA 2.114 54.134 52.037 -0.028 0.000 0.624 38 A CB -0.688 18.279 19.000 -0.056 0.000 0.822 38 A HN 0.296 nan 8.150 nan 0.000 0.444 39 E N 0.378 120.563 120.200 -0.024 0.000 2.038 39 E HA -0.229 4.121 4.350 0.001 0.000 0.195 39 E C 1.792 178.381 176.600 -0.018 0.000 1.000 39 E CA 1.969 58.356 56.400 -0.022 0.000 0.803 39 E CB -0.361 29.329 29.700 -0.017 0.000 0.750 39 E HN 0.544 nan 8.360 nan 0.000 0.448 40 E N 0.245 120.437 120.200 -0.013 0.000 2.038 40 E HA -0.154 4.197 4.350 0.001 0.000 0.195 40 E C 2.392 178.983 176.600 -0.014 0.000 1.000 40 E CA 1.865 58.258 56.400 -0.011 0.000 0.803 40 E CB -0.756 28.939 29.700 -0.008 0.000 0.750 40 E HN 0.462 nan 8.360 nan 0.000 0.448 41 V N -0.508 119.395 119.914 -0.017 0.000 2.295 41 V HA -0.232 3.888 4.120 0.001 0.000 0.246 41 V C 2.510 178.590 176.094 -0.024 0.000 1.049 41 V CA 1.787 64.075 62.300 -0.021 0.000 1.024 41 V CB -1.336 30.472 31.823 -0.025 0.000 0.648 41 V HN 0.156 nan 8.190 nan 0.000 0.447 42 C N -0.021 119.263 119.300 -0.026 0.000 2.419 42 C HA -0.018 4.442 4.460 0.001 0.000 0.283 42 C C 2.942 177.918 174.990 -0.023 0.000 1.373 42 C CA 1.450 60.451 59.018 -0.028 0.000 1.781 42 C CB -1.594 26.127 27.740 -0.032 0.000 1.886 42 C HN 0.658 nan 8.230 nan 0.000 0.520 43 R N 0.956 121.444 120.500 -0.019 0.000 2.120 43 R HA -0.047 4.293 4.340 0.001 0.000 0.234 43 R C 0.629 176.920 176.300 -0.015 0.000 1.123 43 R CA 1.041 57.132 56.100 -0.016 0.000 0.975 43 R CB 0.059 30.351 30.300 -0.013 0.000 0.866 43 R HN 0.356 nan 8.270 nan 0.000 0.446 44 K N 1.290 121.680 120.400 -0.016 0.000 2.185 44 K HA 0.072 4.393 4.320 0.001 0.000 0.271 44 K C -0.330 176.258 176.600 -0.020 0.000 1.013 44 K CA -0.083 56.195 56.287 -0.016 0.000 0.943 44 K CB 1.198 33.689 32.500 -0.015 0.000 0.998 44 K HN 0.133 nan 8.250 nan 0.000 0.468 45 Q N 2.834 122.622 119.800 -0.021 0.000 2.901 45 Q HA 0.198 4.539 4.340 0.001 0.000 0.265 45 Q C -1.989 173.994 176.000 -0.029 0.000 1.263 45 Q CA -1.566 54.223 55.803 -0.024 0.000 1.088 45 Q CB 0.544 29.269 28.738 -0.022 0.000 1.339 45 Q HN 0.374 nan 8.270 nan 0.000 0.546 46 P HA 0.078 nan 4.420 nan 0.000 0.272 46 P C 0.082 177.355 177.300 -0.045 0.000 1.223 46 P CA -0.172 62.903 63.100 -0.042 0.000 0.784 46 P CB 1.424 33.093 31.700 -0.052 0.000 0.923 47 D N 0.401 120.772 120.400 -0.048 0.000 2.149 47 D HA 0.023 4.663 4.640 0.001 0.000 0.201 47 D C 0.799 177.067 176.300 -0.052 0.000 0.972 47 D CA 1.340 55.313 54.000 -0.045 0.000 0.835 47 D CB 0.220 40.996 40.800 -0.040 0.000 0.966 47 D HN 0.334 nan 8.370 nan 0.000 0.476 48 L N -0.158 121.023 121.223 -0.070 0.000 2.376 48 L HA 0.485 4.825 4.340 0.001 0.000 0.258 48 L C -1.160 175.652 176.870 -0.097 0.000 1.013 48 L CA -1.085 53.708 54.840 -0.077 0.000 0.822 48 L CB 2.465 44.469 42.059 -0.092 0.000 1.388 48 L HN -0.212 nan 8.230 nan 0.000 0.413 49 L N 1.598 122.780 121.223 -0.068 0.000 2.376 49 L HA 0.416 4.757 4.340 0.001 0.000 0.275 49 L C -0.546 176.312 176.870 -0.019 0.000 0.987 49 L CA 0.056 54.863 54.840 -0.054 0.000 0.828 49 L CB 1.731 43.774 42.059 -0.026 0.000 1.249 49 L HN 0.615 nan 8.230 nan 0.000 0.409 50 E N 6.092 126.261 120.200 -0.051 0.000 2.063 50 E HA 0.164 4.515 4.350 0.001 0.000 0.265 50 E C -1.473 175.204 176.600 0.128 0.000 0.919 50 E CA -0.733 55.675 56.400 0.013 0.000 0.756 50 E CB 0.653 30.291 29.700 -0.105 0.000 1.120 50 E HN 0.627 nan 8.360 nan 0.000 0.414 51 W N 6.466 127.738 121.300 -0.048 0.000 2.332 51 W HA 0.370 5.030 4.660 0.000 0.000 0.306 51 W C -0.846 175.609 176.519 -0.108 0.000 1.149 51 W CA -1.075 56.236 57.345 -0.056 0.000 1.271 51 W CB 0.495 29.951 29.460 -0.006 0.000 1.243 51 W HN 0.382 nan 8.180 nan 0.000 0.459 52 R N 4.885 125.326 120.500 -0.099 0.000 3.268 52 R HA 0.159 4.499 4.340 0.001 0.000 0.217 52 R C 1.469 177.577 176.300 -0.321 0.000 1.568 52 R CA 0.338 56.328 56.100 -0.183 0.000 1.322 52 R CB -0.061 30.255 30.300 0.026 0.000 1.280 52 R HN 0.744 nan 8.270 nan 0.000 0.667 53 A N 1.942 124.188 122.820 -0.956 0.000 2.194 53 A HA -0.185 4.136 4.320 0.001 0.000 0.220 53 A C 1.367 178.710 177.584 -0.402 0.000 1.162 53 A CA 1.565 52.927 52.037 -1.125 0.000 0.674 53 A CB -0.173 17.837 19.000 -1.649 0.000 0.789 53 A HN 0.584 nan 8.150 nan 0.000 0.470 54 D N -1.649 118.612 120.400 -0.232 0.000 2.378 54 D HA -0.069 4.571 4.640 0.001 0.000 0.227 54 D C 1.038 177.276 176.300 -0.104 0.000 1.012 54 D CA 0.329 54.246 54.000 -0.138 0.000 0.905 54 D CB -0.389 40.304 40.800 -0.179 0.000 0.895 54 D HN 0.473 nan 8.370 nan 0.000 0.532 55 F N 0.196 120.099 119.950 -0.078 0.000 2.530 55 F HA 0.192 4.720 4.527 0.001 0.000 0.292 55 F C 0.823 176.662 175.800 0.065 0.000 1.109 55 F CA -0.577 57.420 58.000 -0.005 0.000 1.450 55 F CB -0.272 38.737 39.000 0.016 0.000 1.114 55 F HN -0.209 nan 8.300 nan 0.000 0.560 56 F N 1.983 121.990 119.950 0.095 0.000 2.569 56 F HA -0.008 4.519 4.527 0.001 0.000 0.395 56 F C 1.667 177.496 175.800 0.049 0.000 1.028 56 F CA 0.117 58.170 58.000 0.089 0.000 1.158 56 F CB 0.299 39.330 39.000 0.053 0.000 1.023 56 F HN -0.119 nan 8.300 nan 0.000 0.547 57 R N 3.576 123.981 120.500 -0.157 0.000 2.092 57 R HA -0.023 4.317 4.340 0.001 0.000 0.231 57 R C 1.320 177.579 176.300 -0.069 0.000 1.119 57 R CA 1.070 57.108 56.100 -0.103 0.000 0.970 57 R CB -0.185 30.041 30.300 -0.123 0.000 0.864 57 R HN 0.645 nan 8.270 nan 0.000 0.440 58 A N 1.589 124.275 122.820 -0.223 0.000 2.840 58 A HA 0.098 4.419 4.320 0.001 0.000 0.269 58 A C 1.494 179.341 177.584 0.440 0.000 1.439 58 A CA -0.149 51.906 52.037 0.030 0.000 1.083 58 A CB -0.854 18.109 19.000 -0.062 0.000 1.019 58 A HN 0.418 nan 8.150 nan 0.000 0.607 59 I N -3.947 116.893 120.570 0.451 0.000 3.001 59 I HA -0.059 4.111 4.170 0.001 0.000 0.268 59 I C 0.547 176.791 176.117 0.212 0.000 1.267 59 I CA 0.796 62.325 61.300 0.381 0.000 1.472 59 I CB -0.206 37.935 38.000 0.234 0.000 1.089 59 I HN 0.036 nan 8.210 nan 0.000 0.468 60 D N 1.171 121.670 120.400 0.165 0.000 2.371 60 D HA -0.049 4.592 4.640 0.001 0.000 0.221 60 D C 0.276 176.642 176.300 0.110 0.000 0.986 60 D CA 0.965 55.029 54.000 0.107 0.000 0.899 60 D CB -0.113 40.731 40.800 0.073 0.000 0.902 60 D HN 0.420 nan 8.370 nan 0.000 0.530 61 D N 0.713 121.208 120.400 0.157 0.000 2.464 61 D HA 0.100 4.740 4.640 0.001 0.000 0.243 61 D C 0.979 177.364 176.300 0.142 0.000 1.104 61 D CA -0.220 53.863 54.000 0.140 0.000 0.883 61 D CB 0.993 41.884 40.800 0.152 0.000 1.050 61 D HN -0.058 nan 8.370 nan 0.000 0.524 62 Q N 1.533 121.388 119.800 0.092 0.000 2.096 62 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 62 Q C 1.440 177.476 176.000 0.061 0.000 0.982 62 Q CA 1.209 57.051 55.803 0.065 0.000 0.850 62 Q CB 0.301 29.061 28.738 0.035 0.000 0.901 62 Q HN 0.603 nan 8.270 nan 0.000 0.422 63 E N 0.644 120.883 120.200 0.064 0.000 2.110 63 E HA -0.200 4.150 4.350 0.001 0.000 0.193 63 E C 1.989 178.639 176.600 0.084 0.000 0.988 63 E CA 0.782 57.216 56.400 0.057 0.000 0.804 63 E CB 0.188 29.919 29.700 0.051 0.000 0.745 63 E HN 0.261 nan 8.360 nan 0.000 0.458 64 R N -0.082 120.501 120.500 0.138 0.000 2.062 64 R HA -0.094 4.246 4.340 0.001 0.000 0.231 64 R C 2.518 178.946 176.300 0.213 0.000 1.136 64 R CA 1.384 57.617 56.100 0.222 0.000 0.948 64 R CB -0.433 30.067 30.300 0.333 0.000 0.845 64 R HN 0.104 nan 8.270 nan 0.000 0.430 65 V N 2.059 122.056 119.914 0.139 0.000 2.255 65 V HA -0.265 3.856 4.120 0.001 0.000 0.247 65 V C 2.411 178.510 176.094 0.008 0.000 1.051 65 V CA 1.853 64.129 62.300 -0.041 0.000 1.018 65 V CB -0.624 31.187 31.823 -0.020 0.000 0.641 65 V HN 0.272 nan 8.190 nan 0.000 0.445 66 L N 0.433 121.663 121.223 0.010 0.000 2.043 66 L HA -0.203 4.137 4.340 0.001 0.000 0.212 66 L C 2.495 179.349 176.870 -0.027 0.000 1.075 66 L CA 2.248 57.075 54.840 -0.022 0.000 0.752 66 L CB -0.634 41.414 42.059 -0.018 0.000 0.891 66 L HN 0.268 nan 8.230 nan 0.000 0.432 67 A N -1.069 121.756 122.820 0.008 0.000 1.851 67 A HA -0.244 4.076 4.320 0.001 0.000 0.216 67 A C 2.280 179.850 177.584 -0.023 0.000 1.195 67 A CA 2.574 54.617 52.037 0.009 0.000 0.622 67 A CB -1.357 17.675 19.000 0.053 0.000 0.831 67 A HN 0.525 nan 8.150 nan 0.000 0.444 68 T N 0.425 114.973 114.554 -0.009 0.000 2.684 68 T HA -0.066 4.284 4.350 0.001 0.000 0.267 68 T C 2.237 176.762 174.700 -0.291 0.000 1.036 68 T CA 1.876 63.917 62.100 -0.098 0.000 1.148 68 T CB -0.643 68.197 68.868 -0.047 0.000 0.863 68 T HN 0.649 nan 8.240 nan 0.000 0.436 69 A N 2.339 124.988 122.820 -0.286 0.000 1.892 69 A HA -0.245 4.075 4.320 0.001 0.000 0.218 69 A C 2.291 179.736 177.584 -0.232 0.000 1.188 69 A CA 1.964 53.812 52.037 -0.315 0.000 0.631 69 A CB -0.865 18.062 19.000 -0.122 0.000 0.822 69 A HN 0.485 nan 8.150 nan 0.000 0.447 70 N N -0.124 118.489 118.700 -0.146 0.000 2.244 70 N HA -0.103 4.637 4.740 0.001 0.000 0.183 70 N C 1.858 177.301 175.510 -0.113 0.000 1.016 70 N CA 1.496 54.482 53.050 -0.107 0.000 0.866 70 N CB -0.436 38.010 38.487 -0.070 0.000 0.980 70 N HN 0.421 nan 8.380 nan 0.000 0.430 71 G N 1.551 110.276 108.800 -0.125 0.000 2.414 71 G HA2 -0.158 3.802 3.960 0.001 0.000 0.215 71 G HA3 -0.158 3.802 3.960 0.001 0.000 0.215 71 G C 1.674 176.490 174.900 -0.140 0.000 1.188 71 G CA 1.056 46.090 45.100 -0.109 0.000 0.783 71 G HN 0.373 nan 8.290 nan 0.000 0.537 72 L N 0.139 121.227 121.223 -0.224 0.000 2.083 72 L HA 0.175 4.515 4.340 0.001 0.000 0.209 72 L C 2.510 179.274 176.870 -0.177 0.000 1.083 72 L CA 2.017 56.714 54.840 -0.238 0.000 0.752 72 L CB -0.939 40.867 42.059 -0.422 0.000 0.899 72 L HN 0.130 nan 8.230 nan 0.000 0.433 73 R N 0.954 121.351 120.500 -0.172 0.000 2.127 73 R HA -0.193 4.147 4.340 0.001 0.000 0.238 73 R C 2.003 178.253 176.300 -0.085 0.000 1.134 73 R CA 1.971 58.002 56.100 -0.114 0.000 0.975 73 R CB -1.185 29.055 30.300 -0.101 0.000 0.865 73 R HN 0.740 nan 8.270 nan 0.000 0.447 74 N N -0.583 118.066 118.700 -0.085 0.000 2.216 74 N HA -0.061 4.679 4.740 0.001 0.000 0.183 74 N C 1.594 177.070 175.510 -0.057 0.000 1.017 74 N CA 1.242 54.255 53.050 -0.063 0.000 0.861 74 N CB 0.026 38.478 38.487 -0.057 0.000 0.986 74 N HN 0.271 nan 8.380 nan 0.000 0.428 75 I N 1.114 121.643 120.570 -0.068 0.000 2.286 75 I HA -0.059 4.111 4.170 0.001 0.000 0.245 75 I C 0.958 177.043 176.117 -0.053 0.000 1.104 75 I CA -0.025 61.241 61.300 -0.057 0.000 1.397 75 I CB -0.249 37.714 38.000 -0.062 0.000 1.072 75 I HN 0.077 nan 8.210 nan 0.000 0.417 76 A N 0.985 123.767 122.820 -0.063 0.000 2.409 76 A HA 0.484 4.804 4.320 0.001 0.000 0.262 76 A C 0.974 178.531 177.584 -0.045 0.000 1.113 76 A CA 0.277 52.282 52.037 -0.053 0.000 0.790 76 A CB 0.261 19.226 19.000 -0.059 0.000 1.046 76 A HN 0.366 nan 8.150 nan 0.000 0.496 77 G N 0.391 109.169 108.800 -0.036 0.000 2.535 77 G HA2 0.112 4.073 3.960 0.001 0.000 0.210 77 G HA3 0.112 4.073 3.960 0.001 0.000 0.210 77 G C 0.702 175.584 174.900 -0.030 0.000 1.593 77 G CA 0.304 45.385 45.100 -0.032 0.000 0.948 77 G HN 0.631 nan 8.290 nan 0.000 0.476 78 E N 0.030 120.214 120.200 -0.027 0.000 2.474 78 E HA 0.128 4.479 4.350 0.001 0.000 0.195 78 E C 0.235 176.818 176.600 -0.027 0.000 1.039 78 E CA -0.454 55.930 56.400 -0.026 0.000 0.881 78 E CB 0.225 29.909 29.700 -0.026 0.000 0.970 78 E HN 0.219 nan 8.360 nan 0.000 0.486 79 I N 3.176 123.729 120.570 -0.029 0.000 2.742 79 I HA -0.047 4.124 4.170 0.001 0.000 0.287 79 I C -2.159 173.944 176.117 -0.024 0.000 1.186 79 I CA -1.600 59.682 61.300 -0.031 0.000 1.417 79 I CB -0.304 37.675 38.000 -0.035 0.000 1.377 79 I HN -0.223 nan 8.210 nan 0.000 0.556 80 P HA 0.188 nan 4.420 nan 0.000 0.268 80 P C -0.566 176.742 177.300 0.014 0.000 1.205 80 P CA 0.146 63.247 63.100 0.002 0.000 0.771 80 P CB 0.430 32.124 31.700 -0.009 0.000 0.858 81 I N 3.422 124.019 120.570 0.046 0.000 2.389 81 I HA 0.271 4.442 4.170 0.001 0.000 0.288 81 I C -0.215 175.995 176.117 0.155 0.000 0.999 81 I CA -1.006 60.341 61.300 0.079 0.000 1.129 81 I CB 1.456 39.491 38.000 0.058 0.000 1.288 81 I HN 0.155 nan 8.210 nan 0.000 0.444 82 L N 7.650 128.973 121.223 0.166 0.000 2.264 82 L HA 0.463 4.803 4.340 0.001 0.000 0.289 82 L C -1.103 175.955 176.870 0.313 0.000 1.044 82 L CA 0.051 55.017 54.840 0.209 0.000 0.807 82 L CB 0.832 42.969 42.059 0.131 0.000 1.192 82 L HN 0.396 nan 8.230 nan 0.000 0.425 83 F N 4.680 124.756 119.950 0.209 0.000 2.411 83 F HA 0.621 5.148 4.527 0.001 0.000 0.355 83 F C -0.296 175.553 175.800 0.083 0.000 1.117 83 F CA 0.049 58.177 58.000 0.213 0.000 1.139 83 F CB 0.892 40.028 39.000 0.226 0.000 1.120 83 F HN 0.579 nan 8.300 nan 0.000 0.493 84 T N 7.802 122.003 114.554 -0.589 0.000 2.881 84 T HA 0.511 4.862 4.350 0.001 0.000 0.290 84 T C -0.334 173.996 174.700 -0.617 0.000 1.000 84 T CA -0.443 61.413 62.100 -0.407 0.000 0.978 84 T CB 1.247 70.031 68.868 -0.140 0.000 0.997 84 T HN 0.437 nan 8.240 nan 0.000 0.443 85 I N 2.991 123.336 120.570 -0.376 0.000 2.555 85 I HA 0.326 4.497 4.170 0.001 0.000 0.275 85 I C 0.148 176.168 176.117 -0.162 0.000 1.082 85 I CA -0.809 60.320 61.300 -0.285 0.000 1.167 85 I CB 0.783 38.691 38.000 -0.154 0.000 1.312 85 I HN 0.314 nan 8.210 nan 0.000 0.493 86 R N 3.930 124.326 120.500 -0.173 0.000 2.484 86 R HA 0.114 4.454 4.340 0.001 0.000 0.293 86 R C 0.427 176.628 176.300 -0.165 0.000 1.023 86 R CA 0.445 56.437 56.100 -0.180 0.000 1.037 86 R CB 0.630 30.812 30.300 -0.196 0.000 0.951 86 R HN 0.598 nan 8.270 nan 0.000 0.418 87 S N 2.063 117.672 115.700 -0.151 0.000 2.572 87 S HA -0.073 4.397 4.470 0.001 0.000 0.267 87 S C 1.038 175.553 174.600 -0.142 0.000 1.361 87 S CA 0.225 58.369 58.200 -0.094 0.000 1.009 87 S CB 0.765 63.936 63.200 -0.048 0.000 0.888 87 S HN 0.824 nan 8.310 nan 0.000 0.553 88 E N 1.150 121.279 120.200 -0.118 0.000 2.170 88 E HA -0.056 4.295 4.350 0.001 0.000 0.191 88 E C 2.066 178.572 176.600 -0.157 0.000 0.981 88 E CA 0.539 56.846 56.400 -0.156 0.000 0.830 88 E CB -0.104 29.521 29.700 -0.125 0.000 0.775 88 E HN 0.779 nan 8.360 nan 0.000 0.470 89 R N 0.315 120.755 120.500 -0.101 0.000 2.357 89 R HA -0.017 4.323 4.340 0.001 0.000 0.202 89 R C 0.385 176.632 176.300 -0.088 0.000 1.047 89 R CA 0.912 56.966 56.100 -0.075 0.000 1.034 89 R CB -0.031 30.253 30.300 -0.025 0.000 0.875 89 R HN 0.074 nan 8.270 nan 0.000 0.473 90 E N -0.018 120.094 120.200 -0.147 0.000 3.306 90 E HA 0.167 4.518 4.350 0.001 0.000 0.197 90 E C -0.103 176.280 176.600 -0.361 0.000 0.980 90 E CA 0.060 56.386 56.400 -0.123 0.000 1.259 90 E CB 1.340 31.008 29.700 -0.053 0.000 1.112 90 E HN 0.539 nan 8.360 nan 0.000 0.458 91 G N 0.651 109.053 108.800 -0.662 0.000 2.176 91 G HA2 -0.260 3.700 3.960 0.001 0.000 0.253 91 G HA3 -0.260 3.700 3.960 0.001 0.000 0.253 91 G C 0.594 175.181 174.900 -0.521 0.000 0.979 91 G CA -0.208 44.264 45.100 -1.047 0.000 0.641 91 G HN 0.483 nan 8.290 nan 0.000 0.530 92 G N -0.435 108.147 108.800 -0.364 0.000 2.539 92 G HA2 0.525 4.486 3.960 0.001 0.000 0.258 92 G HA3 0.525 4.486 3.960 0.001 0.000 0.258 92 G C 0.413 175.123 174.900 -0.316 0.000 1.202 92 G CA -0.140 44.786 45.100 -0.290 0.000 0.851 92 G HN 0.316 nan 8.290 nan 0.000 0.556 93 Q N 0.092 119.646 119.800 -0.411 0.000 2.841 93 Q HA 0.137 4.478 4.340 0.001 0.000 0.198 93 Q C -1.985 173.850 176.000 -0.276 0.000 1.135 93 Q CA -0.770 54.766 55.803 -0.445 0.000 1.167 93 Q CB 0.112 28.420 28.738 -0.717 0.000 1.288 93 Q HN 0.394 nan 8.270 nan 0.000 0.670 94 P HA 0.309 nan 4.420 nan 0.000 0.286 94 P C -0.837 176.392 177.300 -0.118 0.000 1.269 94 P CA -0.043 62.969 63.100 -0.146 0.000 0.787 94 P CB 0.713 32.340 31.700 -0.122 0.000 0.920 95 I N 5.941 126.460 120.570 -0.085 0.000 2.418 95 I HA 0.321 4.492 4.170 0.001 0.000 0.287 95 I C -1.279 174.820 176.117 -0.029 0.000 1.008 95 I CA -2.940 58.329 61.300 -0.052 0.000 1.104 95 I CB 2.829 40.800 38.000 -0.047 0.000 1.264 95 I HN 0.218 nan 8.210 nan 0.000 0.438 96 P HA -0.022 nan 4.420 nan 0.000 0.222 96 P C 0.044 177.347 177.300 0.005 0.000 1.153 96 P CA 0.616 63.714 63.100 -0.004 0.000 0.798 96 P CB -0.028 31.676 31.700 0.006 0.000 0.796 97 L N -0.294 120.938 121.223 0.015 0.000 2.343 97 L HA 0.545 4.886 4.340 0.001 0.000 0.275 97 L C 0.060 176.937 176.870 0.012 0.000 1.056 97 L CA -1.254 53.598 54.840 0.020 0.000 0.804 97 L CB 0.112 42.194 42.059 0.039 0.000 1.203 97 L HN -0.158 nan 8.230 nan 0.000 0.440 98 N N 0.083 118.786 118.700 0.006 0.000 2.495 98 N HA 0.174 4.914 4.740 0.001 0.000 0.294 98 N C 0.774 176.285 175.510 0.001 0.000 1.276 98 N CA 0.030 53.076 53.050 -0.007 0.000 0.973 98 N CB 0.202 38.676 38.487 -0.021 0.000 1.143 98 N HN 0.890 nan 8.380 nan 0.000 0.589 99 E N -0.505 119.677 120.200 -0.030 0.000 2.119 99 E HA -0.396 3.954 4.350 0.001 0.000 0.221 99 E C 1.806 178.420 176.600 0.024 0.000 1.062 99 E CA 2.490 58.870 56.400 -0.034 0.000 0.894 99 E CB -0.734 28.892 29.700 -0.124 0.000 0.785 99 E HN 0.651 nan 8.360 nan 0.000 0.472 100 A N 0.526 123.350 122.820 0.006 0.000 1.892 100 A HA -0.292 4.029 4.320 0.001 0.000 0.218 100 A C 1.989 179.594 177.584 0.034 0.000 1.188 100 A CA 2.284 54.331 52.037 0.018 0.000 0.631 100 A CB -0.846 18.156 19.000 0.004 0.000 0.822 100 A HN 0.418 nan 8.150 nan 0.000 0.447 101 E N -0.234 119.986 120.200 0.034 0.000 2.085 101 E HA -0.107 4.243 4.350 0.001 0.000 0.194 101 E C 1.990 178.630 176.600 0.067 0.000 0.994 101 E CA 1.197 57.623 56.400 0.043 0.000 0.801 101 E CB -0.705 29.019 29.700 0.039 0.000 0.743 101 E HN 0.385 nan 8.360 nan 0.000 0.453 102 V N 0.965 120.934 119.914 0.092 0.000 2.255 102 V HA -0.306 3.814 4.120 0.001 0.000 0.247 102 V C 2.224 178.408 176.094 0.150 0.000 1.051 102 V CA 2.189 64.576 62.300 0.146 0.000 1.018 102 V CB -0.504 31.436 31.823 0.195 0.000 0.641 102 V HN 0.202 nan 8.190 nan 0.000 0.445 103 R N -0.576 120.003 120.500 0.133 0.000 2.096 103 R HA -0.151 4.190 4.340 0.001 0.000 0.235 103 R C 2.554 178.866 176.300 0.019 0.000 1.127 103 R CA 1.533 57.672 56.100 0.065 0.000 0.968 103 R CB -0.331 29.997 30.300 0.047 0.000 0.861 103 R HN 0.426 nan 8.270 nan 0.000 0.440 104 R N 0.556 121.072 120.500 0.027 0.000 2.073 104 R HA -0.023 4.318 4.340 0.001 0.000 0.229 104 R C 2.307 178.608 176.300 0.001 0.000 1.120 104 R CA 0.892 56.996 56.100 0.007 0.000 0.967 104 R CB -0.165 30.142 30.300 0.013 0.000 0.862 104 R HN 0.201 nan 8.270 nan 0.000 0.436 105 L N 0.545 121.784 121.223 0.026 0.000 2.093 105 L HA -0.146 4.194 4.340 0.001 0.000 0.208 105 L C 2.026 178.870 176.870 -0.044 0.000 1.085 105 L CA 1.282 56.131 54.840 0.015 0.000 0.755 105 L CB -0.107 41.998 42.059 0.077 0.000 0.904 105 L HN 0.279 nan 8.230 nan 0.000 0.435 106 I N -0.240 120.333 120.570 0.006 0.000 2.226 106 I HA -0.337 3.834 4.170 0.001 0.000 0.245 106 I C 2.488 178.542 176.117 -0.106 0.000 1.100 106 I CA 1.472 62.746 61.300 -0.043 0.000 1.374 106 I CB -0.284 37.744 38.000 0.046 0.000 1.057 106 I HN 0.367 nan 8.210 nan 0.000 0.413 107 E N 1.202 121.359 120.200 -0.072 0.000 2.031 107 E HA -0.251 4.099 4.350 0.001 0.000 0.193 107 E C 2.309 178.858 176.600 -0.085 0.000 0.994 107 E CA 1.383 57.738 56.400 -0.075 0.000 0.800 107 E CB -0.064 29.603 29.700 -0.055 0.000 0.752 107 E HN 0.466 nan 8.360 nan 0.000 0.447 108 A N 0.913 123.687 122.820 -0.077 0.000 1.908 108 A HA -0.205 4.115 4.320 0.001 0.000 0.218 108 A C 2.153 179.667 177.584 -0.116 0.000 1.181 108 A CA 1.509 53.500 52.037 -0.077 0.000 0.627 108 A CB -0.580 18.387 19.000 -0.055 0.000 0.818 108 A HN 0.436 nan 8.150 nan 0.000 0.445 109 I N -0.665 119.792 120.570 -0.188 0.000 2.353 109 I HA -0.162 4.009 4.170 0.001 0.000 0.248 109 I C 2.320 178.309 176.117 -0.212 0.000 1.119 109 I CA 1.014 62.148 61.300 -0.277 0.000 1.417 109 I CB -0.523 37.097 38.000 -0.633 0.000 1.078 109 I HN 0.406 nan 8.210 nan 0.000 0.421 110 C N 0.578 119.774 119.300 -0.173 0.000 2.432 110 C HA -0.126 4.334 4.460 0.001 0.000 0.277 110 C C 2.738 177.674 174.990 -0.091 0.000 1.249 110 C CA 0.915 59.865 59.018 -0.113 0.000 1.725 110 C CB -1.327 26.358 27.740 -0.092 0.000 2.028 110 C HN 0.443 nan 8.230 nan 0.000 0.477 111 R N 0.929 121.378 120.500 -0.085 0.000 2.235 111 R HA -0.059 4.281 4.340 0.001 0.000 0.213 111 R C 2.162 178.423 176.300 -0.065 0.000 1.059 111 R CA 1.151 57.210 56.100 -0.068 0.000 0.997 111 R CB -0.244 30.020 30.300 -0.059 0.000 0.884 111 R HN 0.500 nan 8.270 nan 0.000 0.462 112 S N -0.268 115.387 115.700 -0.076 0.000 2.423 112 S HA -0.029 4.441 4.470 0.001 0.000 0.231 112 S C 1.500 176.062 174.600 -0.063 0.000 1.014 112 S CA 1.008 59.166 58.200 -0.069 0.000 0.965 112 S CB 0.044 63.194 63.200 -0.083 0.000 0.785 112 S HN 0.650 nan 8.310 nan 0.000 0.495 113 G N 0.690 109.451 108.800 -0.065 0.000 2.153 113 G HA2 -0.262 3.699 3.960 0.001 0.000 0.252 113 G HA3 -0.262 3.699 3.960 0.001 0.000 0.252 113 G C 0.669 175.540 174.900 -0.049 0.000 0.994 113 G CA 0.474 45.542 45.100 -0.053 0.000 0.698 113 G HN 0.751 nan 8.290 nan 0.000 0.521 114 A N -0.652 122.132 122.820 -0.060 0.000 2.132 114 A HA 0.647 4.968 4.320 0.001 0.000 0.213 114 A C 1.344 178.907 177.584 -0.036 0.000 1.154 114 A CA 1.268 53.268 52.037 -0.062 0.000 0.753 114 A CB -0.094 18.852 19.000 -0.090 0.000 0.826 114 A HN 1.543 nan 8.150 nan 0.000 0.469 115 I N -5.359 115.205 120.570 -0.010 0.000 2.982 115 I HA 0.548 4.719 4.170 0.001 0.000 0.312 115 I C -0.483 175.675 176.117 0.068 0.000 1.041 115 I CA -0.856 60.480 61.300 0.059 0.000 1.053 115 I CB 1.667 39.739 38.000 0.121 0.000 1.248 115 I HN -0.105 nan 8.210 nan 0.000 0.471 116 D N 1.723 122.196 120.400 0.123 0.000 2.461 116 D HA 0.286 4.926 4.640 0.001 0.000 0.266 116 D C 0.086 176.543 176.300 0.261 0.000 1.085 116 D CA 0.593 54.693 54.000 0.166 0.000 0.887 116 D CB 1.367 42.265 40.800 0.163 0.000 1.309 116 D HN 0.228 nan 8.370 nan 0.000 0.498 117 L N 1.299 122.667 121.223 0.242 0.000 2.371 117 L HA 0.574 4.914 4.340 0.001 0.000 0.262 117 L C -0.481 176.544 176.870 0.258 0.000 1.006 117 L CA -0.876 54.127 54.840 0.272 0.000 0.818 117 L CB 2.548 44.744 42.059 0.229 0.000 1.354 117 L HN -0.309 nan 8.230 nan 0.000 0.415 118 V N 0.893 120.956 119.914 0.248 0.000 2.686 118 V HA 0.336 4.456 4.120 0.001 0.000 0.306 118 V C -0.798 175.440 176.094 0.239 0.000 1.065 118 V CA -0.666 61.794 62.300 0.266 0.000 0.894 118 V CB 2.535 34.487 31.823 0.215 0.000 1.004 118 V HN 0.721 nan 8.190 nan 0.000 0.424 119 D N 3.073 123.612 120.400 0.232 0.000 2.232 119 D HA 0.357 4.997 4.640 0.001 0.000 0.242 119 D C -1.632 174.816 176.300 0.245 0.000 1.093 119 D CA -0.024 54.098 54.000 0.204 0.000 0.845 119 D CB 1.351 42.249 40.800 0.164 0.000 1.124 119 D HN 0.420 nan 8.370 nan 0.000 0.467 120 Y N 2.132 122.444 120.300 0.020 0.000 2.492 120 Y HA 0.186 4.737 4.550 0.001 0.000 0.346 120 Y C -0.388 175.414 175.900 -0.163 0.000 0.997 120 Y CA -0.977 57.083 58.100 -0.066 0.000 1.025 120 Y CB 1.531 39.981 38.460 -0.017 0.000 1.263 120 Y HN 0.239 nan 8.280 nan 0.000 0.454 121 E N 5.847 125.569 120.200 -0.796 0.000 2.324 121 E HA 0.027 4.377 4.350 0.001 0.000 0.271 121 E C 0.830 177.118 176.600 -0.521 0.000 1.028 121 E CA -0.079 55.888 56.400 -0.721 0.000 0.890 121 E CB 1.484 30.495 29.700 -1.148 0.000 1.004 121 E HN 0.921 nan 8.360 nan 0.000 0.431 122 L N 2.740 123.822 121.223 -0.234 0.000 2.131 122 L HA -0.207 4.133 4.340 0.001 0.000 0.210 122 L C 2.091 178.903 176.870 -0.096 0.000 1.092 122 L CA 1.728 56.510 54.840 -0.097 0.000 0.759 122 L CB -0.194 41.877 42.059 0.020 0.000 0.903 122 L HN 0.668 nan 8.230 nan 0.000 0.435 123 A N -0.739 122.008 122.820 -0.122 0.000 2.084 123 A HA -0.254 4.066 4.320 0.001 0.000 0.221 123 A C 1.775 179.470 177.584 0.186 0.000 1.161 123 A CA 1.427 53.475 52.037 0.019 0.000 0.653 123 A CB -1.052 17.961 19.000 0.021 0.000 0.802 123 A HN 0.717 nan 8.150 nan 0.000 0.457 124 Y N -0.104 120.100 120.300 -0.160 0.000 2.470 124 Y HA 0.177 4.727 4.550 0.001 0.000 0.302 124 Y C 2.166 177.979 175.900 -0.146 0.000 1.194 124 Y CA -0.649 57.370 58.100 -0.135 0.000 1.271 124 Y CB -0.584 37.780 38.460 -0.161 0.000 1.092 124 Y HN 0.475 nan 8.280 nan 0.000 0.513 125 G N 2.801 111.554 108.800 -0.078 0.000 2.738 125 G HA2 -0.512 3.449 3.960 0.001 0.000 0.391 125 G HA3 -0.512 3.449 3.960 0.001 0.000 0.391 125 G C 1.159 175.823 174.900 -0.393 0.000 1.049 125 G CA 1.802 46.721 45.100 -0.302 0.000 0.855 125 G HN 0.665 nan 8.290 nan 0.000 0.757 126 E N 0.243 120.397 120.200 -0.077 0.000 2.160 126 E HA -0.135 4.215 4.350 0.001 0.000 0.195 126 E C 2.365 178.966 176.600 0.002 0.000 0.991 126 E CA 1.427 57.832 56.400 0.009 0.000 0.810 126 E CB -0.302 29.436 29.700 0.064 0.000 0.742 126 E HN 0.628 nan 8.360 nan 0.000 0.466 127 R N 0.407 120.923 120.500 0.026 0.000 2.341 127 R HA 0.023 4.363 4.340 0.001 0.000 0.213 127 R C 2.010 178.389 176.300 0.132 0.000 1.082 127 R CA 0.900 57.051 56.100 0.085 0.000 1.017 127 R CB -0.341 30.029 30.300 0.117 0.000 0.860 127 R HN 0.365 nan 8.270 nan 0.000 0.473 128 I N 0.387 120.993 120.570 0.060 0.000 2.353 128 I HA -0.202 3.968 4.170 0.001 0.000 0.248 128 I C 2.579 178.703 176.117 0.011 0.000 1.119 128 I CA 0.871 62.208 61.300 0.062 0.000 1.417 128 I CB -0.394 37.545 38.000 -0.102 0.000 1.078 128 I HN 0.145 nan 8.210 nan 0.000 0.421 129 A N 0.681 123.515 122.820 0.023 0.000 1.892 129 A HA -0.333 3.988 4.320 0.001 0.000 0.218 129 A C 2.122 179.706 177.584 -0.000 0.000 1.188 129 A CA 2.345 54.404 52.037 0.038 0.000 0.631 129 A CB -0.779 18.255 19.000 0.057 0.000 0.822 129 A HN 0.431 nan 8.150 nan 0.000 0.447 130 D N -0.285 120.110 120.400 -0.009 0.000 2.127 130 D HA -0.147 4.494 4.640 0.001 0.000 0.190 130 D C 1.988 178.234 176.300 -0.089 0.000 1.000 130 D CA 1.960 55.939 54.000 -0.035 0.000 0.839 130 D CB -0.270 40.517 40.800 -0.021 0.000 0.955 130 D HN 0.179 nan 8.370 nan 0.000 0.446 131 V N 1.313 121.121 119.914 -0.176 0.000 2.515 131 V HA -0.177 3.943 4.120 0.001 0.000 0.250 131 V C 2.611 178.611 176.094 -0.156 0.000 1.058 131 V CA 1.059 63.188 62.300 -0.285 0.000 1.064 131 V CB -0.461 30.927 31.823 -0.726 0.000 0.675 131 V HN 0.122 nan 8.190 nan 0.000 0.461 132 R N 0.892 121.341 120.500 -0.085 0.000 2.097 132 R HA -0.155 4.186 4.340 0.001 0.000 0.236 132 R C 2.303 178.583 176.300 -0.034 0.000 1.135 132 R CA 1.793 57.878 56.100 -0.025 0.000 0.934 132 R CB -0.692 29.622 30.300 0.023 0.000 0.846 132 R HN 0.281 nan 8.270 nan 0.000 0.431 133 R N 0.086 120.566 120.500 -0.034 0.000 2.115 133 R HA -0.016 4.325 4.340 0.001 0.000 0.226 133 R C 2.199 178.468 176.300 -0.053 0.000 1.100 133 R CA 1.196 57.274 56.100 -0.036 0.000 0.980 133 R CB -0.879 29.406 30.300 -0.024 0.000 0.875 133 R HN 0.405 nan 8.270 nan 0.000 0.445 134 M N 0.863 120.424 119.600 -0.065 0.000 2.108 134 M HA -0.189 4.291 4.480 0.001 0.000 0.261 134 M C 1.679 177.934 176.300 -0.075 0.000 1.066 134 M CA 2.390 57.647 55.300 -0.072 0.000 1.107 134 M CB -0.198 32.347 32.600 -0.092 0.000 1.356 134 M HN 0.246 nan 8.290 nan 0.000 0.406 135 T N -2.810 111.699 114.554 -0.075 0.000 2.851 135 T HA -0.124 4.227 4.350 0.001 0.000 0.262 135 T C 1.563 176.204 174.700 -0.097 0.000 1.043 135 T CA 1.375 63.432 62.100 -0.072 0.000 1.140 135 T CB -0.468 68.374 68.868 -0.043 0.000 0.872 135 T HN 0.536 nan 8.240 nan 0.000 0.446 136 E N 1.451 121.596 120.200 -0.092 0.000 2.110 136 E HA -0.175 4.175 4.350 0.001 0.000 0.193 136 E C 2.231 178.763 176.600 -0.114 0.000 0.988 136 E CA 1.272 57.602 56.400 -0.117 0.000 0.804 136 E CB -0.128 29.522 29.700 -0.084 0.000 0.745 136 E HN 0.680 nan 8.360 nan 0.000 0.458 137 E N -0.517 119.631 120.200 -0.086 0.000 2.085 137 E HA -0.204 4.146 4.350 0.001 0.000 0.194 137 E C 1.704 178.251 176.600 -0.087 0.000 0.994 137 E CA 1.325 57.679 56.400 -0.077 0.000 0.801 137 E CB -0.092 29.570 29.700 -0.062 0.000 0.743 137 E HN 0.399 nan 8.360 nan 0.000 0.453 138 C N 0.762 120.005 119.300 -0.094 0.000 2.625 138 C HA 0.195 4.655 4.460 0.001 0.000 0.285 138 C C 0.707 175.623 174.990 -0.124 0.000 1.279 138 C CA -0.381 58.580 59.018 -0.095 0.000 1.698 138 C CB -1.133 26.558 27.740 -0.082 0.000 1.821 138 C HN 0.212 nan 8.230 nan 0.000 0.600 139 S N 0.079 115.677 115.700 -0.169 0.000 3.682 139 S HA -0.128 4.342 4.470 0.001 0.000 0.354 139 S C -0.061 174.351 174.600 -0.314 0.000 1.034 139 S CA 0.358 58.401 58.200 -0.261 0.000 1.084 139 S CB -1.564 61.513 63.200 -0.204 0.000 0.903 139 S HN 0.562 nan 8.310 nan 0.000 0.470 140 V N 0.959 120.721 119.914 -0.254 0.000 2.435 140 V HA 0.458 4.579 4.120 0.001 0.000 0.290 140 V C 0.547 176.540 176.094 -0.169 0.000 1.030 140 V CA -0.897 61.308 62.300 -0.159 0.000 0.881 140 V CB 1.048 32.846 31.823 -0.042 0.000 0.983 140 V HN 0.530 nan 8.190 nan 0.000 0.445 141 W N 4.273 125.588 121.300 0.025 0.000 2.170 141 W HA 0.507 5.167 4.660 0.001 0.000 0.336 141 W C -0.132 176.420 176.519 0.056 0.000 1.283 141 W CA -0.222 57.145 57.345 0.037 0.000 1.224 141 W CB 0.585 30.068 29.460 0.038 0.000 1.132 141 W HN 0.354 nan 8.180 nan 0.000 0.571 142 L N 4.074 125.489 121.223 0.320 0.000 2.305 142 L HA 0.560 4.900 4.340 0.001 0.000 0.284 142 L C -0.898 176.104 176.870 0.220 0.000 1.013 142 L CA -0.700 54.271 54.840 0.219 0.000 0.819 142 L CB 1.098 43.247 42.059 0.150 0.000 1.227 142 L HN 0.171 nan 8.230 nan 0.000 0.417 143 V N 6.135 126.169 119.914 0.201 0.000 2.370 143 V HA 0.450 4.570 4.120 0.001 0.000 0.279 143 V C -0.257 175.929 176.094 0.153 0.000 1.029 143 V CA -0.617 61.785 62.300 0.170 0.000 0.870 143 V CB 1.618 33.545 31.823 0.174 0.000 0.984 143 V HN 0.508 nan 8.190 nan 0.000 0.451 144 V N 5.290 125.279 119.914 0.125 0.000 2.370 144 V HA 0.610 4.731 4.120 0.001 0.000 0.283 144 V C 0.277 176.391 176.094 0.034 0.000 1.023 144 V CA -0.172 62.187 62.300 0.098 0.000 0.857 144 V CB 1.665 33.563 31.823 0.124 0.000 0.985 144 V HN 1.020 nan 8.190 nan 0.000 0.443 145 S N 5.047 120.736 115.700 -0.019 0.000 2.715 145 S HA 0.962 5.433 4.470 0.001 0.000 0.307 145 S C -0.727 173.752 174.600 -0.202 0.000 1.119 145 S CA -1.042 57.084 58.200 -0.122 0.000 0.937 145 S CB 2.736 65.875 63.200 -0.102 0.000 1.150 145 S HN 0.608 nan 8.310 nan 0.000 0.521 146 R N 0.358 120.622 120.500 -0.393 0.000 2.535 146 R HA 0.433 4.773 4.340 0.001 0.000 0.274 146 R C -1.989 173.905 176.300 -0.676 0.000 1.090 146 R CA -0.239 55.616 56.100 -0.408 0.000 0.930 146 R CB 1.025 31.145 30.300 -0.301 0.000 1.223 146 R HN 0.953 nan 8.270 nan 0.000 0.441 147 H N 4.161 123.018 119.070 -0.355 0.000 2.609 147 H HA 0.309 4.866 4.556 0.001 0.000 0.344 147 H C -0.942 174.186 175.328 -0.333 0.000 1.040 147 H CA -0.529 55.379 56.048 -0.233 0.000 1.216 147 H CB 1.733 31.525 29.762 0.050 0.000 1.529 147 H HN 0.500 nan 8.280 nan 0.000 0.519 148 Y N 2.246 122.591 120.300 0.075 0.000 2.587 148 Y HA 0.134 4.684 4.550 0.001 0.000 0.328 148 Y C 0.452 176.361 175.900 0.015 0.000 0.980 148 Y CA -0.593 57.547 58.100 0.066 0.000 1.272 148 Y CB 0.182 38.639 38.460 -0.006 0.000 1.094 148 Y HN 0.583 nan 8.280 nan 0.000 0.503 149 F N 0.289 120.314 119.950 0.124 0.000 2.664 149 F HA -0.023 4.505 4.527 0.001 0.000 0.296 149 F C 1.197 177.040 175.800 0.071 0.000 1.125 149 F CA 0.855 58.903 58.000 0.079 0.000 1.444 149 F CB 0.450 39.473 39.000 0.038 0.000 1.114 149 F HN 0.449 nan 8.300 nan 0.000 0.576 150 D N -0.598 119.941 120.400 0.231 0.000 2.349 150 D HA 0.280 4.921 4.640 0.001 0.000 0.214 150 D C 1.136 177.486 176.300 0.083 0.000 1.063 150 D CA 0.654 54.740 54.000 0.143 0.000 0.847 150 D CB 0.655 41.531 40.800 0.126 0.000 0.933 150 D HN 0.302 nan 8.370 nan 0.000 0.513 151 G N -0.811 108.032 108.800 0.071 0.000 2.323 151 G HA2 0.241 4.201 3.960 0.001 0.000 0.291 151 G HA3 0.241 4.201 3.960 0.001 0.000 0.291 151 G C -1.435 173.451 174.900 -0.024 0.000 1.278 151 G CA -0.617 44.489 45.100 0.011 0.000 0.860 151 G HN -0.114 nan 8.290 nan 0.000 0.504 152 T N 3.180 117.688 114.554 -0.076 0.000 2.864 152 T HA 0.628 4.978 4.350 0.001 0.000 0.310 152 T C -2.095 172.491 174.700 -0.190 0.000 1.040 152 T CA -0.595 61.429 62.100 -0.126 0.000 0.977 152 T CB 1.694 70.507 68.868 -0.092 0.000 0.976 152 T HN 0.546 nan 8.240 nan 0.000 0.459 153 P HA 0.218 nan 4.420 nan 0.000 0.274 153 P C 0.128 177.303 177.300 -0.208 0.000 1.260 153 P CA -0.736 62.169 63.100 -0.326 0.000 0.793 153 P CB 0.938 32.291 31.700 -0.577 0.000 1.048 154 R N 0.644 121.051 120.500 -0.156 0.000 2.694 154 R HA -0.010 4.330 4.340 0.001 0.000 0.268 154 R C 1.807 178.047 176.300 -0.101 0.000 1.061 154 R CA -0.138 55.898 56.100 -0.108 0.000 1.133 154 R CB 0.268 30.520 30.300 -0.080 0.000 1.020 154 R HN 0.455 nan 8.270 nan 0.000 0.475 155 K N 2.228 122.581 120.400 -0.080 0.000 2.089 155 K HA -0.269 4.052 4.320 0.001 0.000 0.210 155 K C 1.387 177.957 176.600 -0.051 0.000 1.048 155 K CA 1.877 58.124 56.287 -0.066 0.000 0.926 155 K CB -0.010 32.456 32.500 -0.058 0.000 0.714 155 K HN 0.624 nan 8.250 nan 0.000 0.448 156 E N 0.080 120.252 120.200 -0.046 0.000 2.085 156 E HA -0.151 4.200 4.350 0.001 0.000 0.194 156 E C 1.720 178.304 176.600 -0.028 0.000 0.994 156 E CA 1.761 58.142 56.400 -0.032 0.000 0.801 156 E CB -0.073 29.609 29.700 -0.029 0.000 0.743 156 E HN 0.421 nan 8.360 nan 0.000 0.453 157 T N 1.613 116.139 114.554 -0.047 0.000 2.777 157 T HA -0.084 4.266 4.350 0.001 0.000 0.266 157 T C 2.083 176.775 174.700 -0.012 0.000 1.040 157 T CA 0.915 62.991 62.100 -0.040 0.000 1.141 157 T CB -0.161 68.647 68.868 -0.100 0.000 0.868 157 T HN 0.143 nan 8.240 nan 0.000 0.444 158 L N 0.349 121.550 121.223 -0.036 0.000 2.056 158 L HA -0.029 4.311 4.340 0.001 0.000 0.207 158 L C 2.481 179.361 176.870 0.016 0.000 1.078 158 L CA 0.733 55.576 54.840 0.005 0.000 0.749 158 L CB -0.610 41.433 42.059 -0.026 0.000 0.901 158 L HN 0.215 nan 8.230 nan 0.000 0.433 159 L N 0.436 121.658 121.223 -0.001 0.000 2.046 159 L HA -0.125 4.215 4.340 0.001 0.000 0.208 159 L C 2.642 179.520 176.870 0.014 0.000 1.077 159 L CA 2.034 56.876 54.840 0.005 0.000 0.747 159 L CB -0.812 41.244 42.059 -0.005 0.000 0.896 159 L HN 0.136 nan 8.230 nan 0.000 0.432 160 A N -0.805 122.024 122.820 0.015 0.000 1.902 160 A HA -0.222 4.099 4.320 0.001 0.000 0.217 160 A C 2.016 179.624 177.584 0.039 0.000 1.181 160 A CA 1.837 53.887 52.037 0.021 0.000 0.623 160 A CB -0.856 18.156 19.000 0.021 0.000 0.818 160 A HN 0.543 nan 8.150 nan 0.000 0.443 161 D N -0.333 120.104 120.400 0.061 0.000 2.104 161 D HA -0.173 4.468 4.640 0.001 0.000 0.194 161 D C 2.007 178.346 176.300 0.064 0.000 0.994 161 D CA 1.608 55.658 54.000 0.083 0.000 0.830 161 D CB -0.336 40.533 40.800 0.115 0.000 0.959 161 D HN 0.501 nan 8.370 nan 0.000 0.452 162 M N 0.017 119.645 119.600 0.047 0.000 2.200 162 M HA -0.063 4.418 4.480 0.001 0.000 0.265 162 M C 2.251 178.574 176.300 0.038 0.000 1.066 162 M CA 0.976 56.301 55.300 0.041 0.000 1.127 162 M CB 0.032 32.650 32.600 0.031 0.000 1.379 162 M HN -0.087 nan 8.290 nan 0.000 0.420 163 R N -0.169 120.346 120.500 0.025 0.000 2.081 163 R HA -0.172 4.168 4.340 0.001 0.000 0.235 163 R C 2.175 178.470 176.300 -0.007 0.000 1.131 163 R CA 1.404 57.510 56.100 0.009 0.000 0.960 163 R CB -0.399 29.901 30.300 -0.001 0.000 0.856 163 R HN 0.331 nan 8.270 nan 0.000 0.436 164 Q N 0.517 120.315 119.800 -0.005 0.000 2.079 164 Q HA -0.053 4.287 4.340 0.001 0.000 0.200 164 Q C 1.952 177.966 176.000 0.024 0.000 0.974 164 Q CA 1.769 57.538 55.803 -0.057 0.000 0.840 164 Q CB -0.175 28.570 28.738 0.011 0.000 0.898 164 Q HN 0.341 nan 8.270 nan 0.000 0.430 165 A N 0.488 123.382 122.820 0.124 0.000 1.883 165 A HA -0.281 4.039 4.320 0.001 0.000 0.217 165 A C 2.022 179.696 177.584 0.149 0.000 1.186 165 A CA 1.871 54.020 52.037 0.186 0.000 0.624 165 A CB -0.802 18.270 19.000 0.121 0.000 0.822 165 A HN 0.598 nan 8.150 nan 0.000 0.444 166 E N -0.510 119.739 120.200 0.083 0.000 2.106 166 E HA -0.203 4.148 4.350 0.001 0.000 0.192 166 E C 2.209 178.835 176.600 0.043 0.000 0.984 166 E CA 0.785 57.227 56.400 0.070 0.000 0.806 166 E CB -0.107 29.622 29.700 0.048 0.000 0.750 166 E HN 0.494 nan 8.360 nan 0.000 0.458 167 R N -0.362 120.121 120.500 -0.029 0.000 2.105 167 R HA -0.166 4.174 4.340 0.001 0.000 0.239 167 R C 1.802 178.047 176.300 -0.091 0.000 1.135 167 R CA 1.291 57.323 56.100 -0.114 0.000 0.967 167 R CB -0.546 29.597 30.300 -0.262 0.000 0.861 167 R HN 0.439 nan 8.270 nan 0.000 0.442 168 Y N -0.155 120.179 120.300 0.057 0.000 2.529 168 Y HA 0.054 4.604 4.550 0.001 0.000 0.290 168 Y C 1.478 177.418 175.900 0.065 0.000 1.177 168 Y CA 0.261 58.399 58.100 0.064 0.000 1.305 168 Y CB 0.405 38.912 38.460 0.077 0.000 1.047 168 Y HN 0.350 nan 8.280 nan 0.000 0.522 169 G N -0.113 108.798 108.800 0.186 0.000 2.144 169 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 169 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 169 G C 0.285 175.274 174.900 0.148 0.000 0.988 169 G CA -0.251 44.935 45.100 0.143 0.000 0.659 169 G HN 0.554 nan 8.290 nan 0.000 0.522 170 A N -0.041 122.877 122.820 0.164 0.000 2.520 170 A HA 0.496 4.816 4.320 0.001 0.000 0.235 170 A C 1.191 178.875 177.584 0.167 0.000 1.065 170 A CA 1.008 53.142 52.037 0.162 0.000 0.764 170 A CB 0.308 19.399 19.000 0.152 0.000 1.002 170 A HN 0.217 nan 8.150 nan 0.000 0.502 171 D N 0.222 120.746 120.400 0.206 0.000 2.301 171 D HA 0.195 4.835 4.640 0.001 0.000 0.206 171 D C 0.104 176.502 176.300 0.163 0.000 0.979 171 D CA 1.189 55.343 54.000 0.256 0.000 0.874 171 D CB 0.259 41.347 40.800 0.480 0.000 0.968 171 D HN 0.519 nan 8.370 nan 0.000 0.510 172 I N 0.452 121.107 120.570 0.141 0.000 2.644 172 I HA 0.369 4.539 4.170 0.001 0.000 0.291 172 I C -1.017 175.157 176.117 0.095 0.000 1.180 172 I CA -0.973 60.385 61.300 0.096 0.000 1.040 172 I CB 2.448 40.496 38.000 0.081 0.000 1.255 172 I HN -0.257 nan 8.210 nan 0.000 0.422 173 A N 5.957 128.821 122.820 0.072 0.000 2.292 173 A HA 0.695 5.016 4.320 0.001 0.000 0.319 173 A C -0.655 176.944 177.584 0.025 0.000 1.206 173 A CA -0.489 51.581 52.037 0.055 0.000 0.835 173 A CB 1.114 20.146 19.000 0.052 0.000 1.164 173 A HN 0.712 nan 8.150 nan 0.000 0.505 174 K N 1.853 122.246 120.400 -0.011 0.000 2.397 174 K HA 0.646 4.966 4.320 0.001 0.000 0.253 174 K C -1.419 175.082 176.600 -0.165 0.000 0.932 174 K CA -0.528 55.715 56.287 -0.074 0.000 0.795 174 K CB 1.888 34.346 32.500 -0.070 0.000 1.159 174 K HN 0.810 nan 8.250 nan 0.000 0.424 175 V N 0.201 120.018 119.914 -0.162 0.000 2.686 175 V HA 0.910 5.030 4.120 0.001 0.000 0.306 175 V C -1.041 174.944 176.094 -0.183 0.000 1.065 175 V CA -0.792 61.401 62.300 -0.178 0.000 0.894 175 V CB 1.257 33.060 31.823 -0.033 0.000 1.004 175 V HN 0.849 nan 8.190 nan 0.000 0.424 176 A N 4.290 126.970 122.820 -0.234 0.000 2.365 176 A HA 1.029 5.349 4.320 0.001 0.000 0.318 176 A C -0.367 177.182 177.584 -0.058 0.000 1.091 176 A CA -0.244 51.698 52.037 -0.158 0.000 0.763 176 A CB 2.011 20.915 19.000 -0.159 0.000 1.248 176 A HN 2.348 nan 8.150 nan 0.000 0.442 177 V N -0.681 119.194 119.914 -0.065 0.000 3.102 177 V HA 0.881 5.001 4.120 0.001 0.000 0.312 177 V C -0.592 175.434 176.094 -0.113 0.000 1.135 177 V CA -0.967 61.321 62.300 -0.020 0.000 1.022 177 V CB 1.917 33.738 31.823 -0.003 0.000 1.056 177 V HN 0.987 nan 8.190 nan 0.000 0.436 178 M N 5.012 124.559 119.600 -0.088 0.000 2.044 178 M HA 0.623 5.103 4.480 0.001 0.000 0.333 178 M C -2.763 173.506 176.300 -0.053 0.000 1.004 178 M CA -2.363 52.879 55.300 -0.096 0.000 0.954 178 M CB 1.563 34.118 32.600 -0.075 0.000 1.468 178 M HN 0.652 nan 8.290 nan 0.000 0.414 179 P HA 0.214 nan 4.420 nan 0.000 0.278 179 P C -0.822 176.460 177.300 -0.030 0.000 1.238 179 P CA -0.092 62.981 63.100 -0.044 0.000 0.794 179 P CB 0.988 32.659 31.700 -0.047 0.000 0.955 180 K N 0.078 120.461 120.400 -0.028 0.000 2.402 180 K HA 0.227 4.548 4.320 0.001 0.000 0.204 180 K C 0.537 177.125 176.600 -0.019 0.000 1.056 180 K CA 0.165 56.442 56.287 -0.018 0.000 1.069 180 K CB 0.378 32.869 32.500 -0.015 0.000 0.888 180 K HN 0.694 nan 8.250 nan 0.000 0.546 181 S N -1.501 114.183 115.700 -0.026 0.000 2.595 181 S HA 0.394 4.864 4.470 0.001 0.000 0.270 181 S C -2.765 171.815 174.600 -0.033 0.000 1.145 181 S CA -0.928 57.256 58.200 -0.027 0.000 0.825 181 S CB 2.070 65.254 63.200 -0.028 0.000 1.107 181 S HN -0.304 nan 8.310 nan 0.000 0.461 182 P HA -0.039 nan 4.420 nan 0.000 0.217 182 P C 1.405 178.675 177.300 -0.049 0.000 1.150 182 P CA 1.342 64.419 63.100 -0.037 0.000 0.832 182 P CB 0.097 31.778 31.700 -0.031 0.000 0.787 183 E N 0.132 120.304 120.200 -0.047 0.000 2.118 183 E HA -0.212 4.139 4.350 0.001 0.000 0.195 183 E C 1.529 178.090 176.600 -0.065 0.000 0.992 183 E CA 1.561 57.928 56.400 -0.055 0.000 0.804 183 E CB -1.051 28.620 29.700 -0.047 0.000 0.741 183 E HN 0.138 nan 8.360 nan 0.000 0.458 184 D N -0.684 119.681 120.400 -0.060 0.000 2.144 184 D HA -0.113 4.528 4.640 0.001 0.000 0.199 184 D C 1.966 178.220 176.300 -0.077 0.000 0.984 184 D CA 1.136 55.095 54.000 -0.067 0.000 0.834 184 D CB -0.104 40.661 40.800 -0.059 0.000 0.955 184 D HN 0.133 nan 8.370 nan 0.000 0.465 185 V N 1.072 120.942 119.914 -0.073 0.000 2.343 185 V HA -0.205 3.915 4.120 0.001 0.000 0.247 185 V C 2.620 178.645 176.094 -0.116 0.000 1.051 185 V CA 1.092 63.343 62.300 -0.082 0.000 1.036 185 V CB -0.411 31.372 31.823 -0.067 0.000 0.654 185 V HN 0.215 nan 8.190 nan 0.000 0.451 186 L N -0.622 120.529 121.223 -0.121 0.000 2.093 186 L HA -0.116 4.224 4.340 0.001 0.000 0.208 186 L C 2.494 179.269 176.870 -0.158 0.000 1.085 186 L CA 0.876 55.619 54.840 -0.162 0.000 0.755 186 L CB -0.643 41.336 42.059 -0.133 0.000 0.904 186 L HN 0.197 nan 8.230 nan 0.000 0.435 187 V N 0.316 120.158 119.914 -0.118 0.000 2.287 187 V HA -0.318 3.803 4.120 0.001 0.000 0.248 187 V C 2.454 178.481 176.094 -0.112 0.000 1.053 187 V CA 1.965 64.201 62.300 -0.107 0.000 1.027 187 V CB -0.395 31.373 31.823 -0.092 0.000 0.646 187 V HN 0.353 nan 8.190 nan 0.000 0.447 188 L N -0.584 120.573 121.223 -0.110 0.000 2.046 188 L HA -0.156 4.185 4.340 0.001 0.000 0.208 188 L C 2.164 178.963 176.870 -0.119 0.000 1.077 188 L CA 1.897 56.679 54.840 -0.097 0.000 0.747 188 L CB -0.355 41.654 42.059 -0.083 0.000 0.896 188 L HN 0.215 nan 8.230 nan 0.000 0.432 189 L N -1.198 119.910 121.223 -0.193 0.000 2.109 189 L HA -0.181 4.160 4.340 0.001 0.000 0.207 189 L C 2.619 179.324 176.870 -0.276 0.000 1.086 189 L CA 1.182 55.834 54.840 -0.312 0.000 0.760 189 L CB -0.591 41.093 42.059 -0.626 0.000 0.910 189 L HN 0.357 nan 8.230 nan 0.000 0.437 190 Q N 0.062 119.725 119.800 -0.228 0.000 2.050 190 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 190 Q C 2.451 178.404 176.000 -0.079 0.000 0.980 190 Q CA 1.750 57.465 55.803 -0.147 0.000 0.840 190 Q CB -0.338 28.329 28.738 -0.120 0.000 0.898 190 Q HN 0.540 nan 8.270 nan 0.000 0.424 191 A N 0.446 123.223 122.820 -0.072 0.000 1.933 191 A HA -0.180 4.140 4.320 0.001 0.000 0.218 191 A C 2.220 179.795 177.584 -0.016 0.000 1.175 191 A CA 1.817 53.830 52.037 -0.040 0.000 0.628 191 A CB -0.848 18.127 19.000 -0.042 0.000 0.814 191 A HN 0.335 nan 8.150 nan 0.000 0.444 192 T N -0.389 114.156 114.554 -0.016 0.000 2.674 192 T HA -0.146 4.204 4.350 0.001 0.000 0.265 192 T C 1.929 176.663 174.700 0.056 0.000 1.039 192 T CA 1.739 63.855 62.100 0.026 0.000 1.150 192 T CB -0.251 68.645 68.868 0.048 0.000 0.864 192 T HN 0.614 nan 8.240 nan 0.000 0.427 193 E N 1.301 121.543 120.200 0.071 0.000 2.110 193 E HA -0.134 4.217 4.350 0.001 0.000 0.193 193 E C 2.101 178.732 176.600 0.053 0.000 0.988 193 E CA 1.434 57.896 56.400 0.103 0.000 0.804 193 E CB -0.174 29.617 29.700 0.152 0.000 0.745 193 E HN 0.570 nan 8.360 nan 0.000 0.458 194 E N -0.447 119.768 120.200 0.025 0.000 2.072 194 E HA -0.123 4.228 4.350 0.001 0.000 0.191 194 E C 2.011 178.622 176.600 0.018 0.000 0.985 194 E CA 0.904 57.313 56.400 0.015 0.000 0.801 194 E CB -0.196 29.504 29.700 -0.000 0.000 0.750 194 E HN 0.376 nan 8.360 nan 0.000 0.452 195 A N 1.599 124.431 122.820 0.020 0.000 1.933 195 A HA -0.213 4.107 4.320 0.001 0.000 0.218 195 A C 2.088 179.690 177.584 0.030 0.000 1.175 195 A CA 1.425 53.476 52.037 0.023 0.000 0.628 195 A CB -0.484 18.530 19.000 0.024 0.000 0.814 195 A HN 0.092 nan 8.150 nan 0.000 0.444 196 R N -0.333 120.190 120.500 0.038 0.000 2.105 196 R HA -0.129 4.211 4.340 0.001 0.000 0.239 196 R C 2.090 178.410 176.300 0.032 0.000 1.135 196 R CA 1.739 57.864 56.100 0.041 0.000 0.967 196 R CB -0.217 30.114 30.300 0.051 0.000 0.861 196 R HN 0.501 nan 8.270 nan 0.000 0.442 197 R N -0.601 119.916 120.500 0.028 0.000 2.240 197 R HA -0.058 4.283 4.340 0.001 0.000 0.203 197 R C 1.715 178.026 176.300 0.019 0.000 1.011 197 R CA 1.022 57.135 56.100 0.022 0.000 1.007 197 R CB 0.145 30.456 30.300 0.019 0.000 0.911 197 R HN 0.209 nan 8.270 nan 0.000 0.468 198 E N -0.105 120.107 120.200 0.020 0.000 2.201 198 E HA 0.102 4.452 4.350 0.001 0.000 0.193 198 E C -0.098 176.514 176.600 0.021 0.000 0.957 198 E CA 0.372 56.782 56.400 0.017 0.000 0.858 198 E CB 0.440 30.148 29.700 0.014 0.000 0.816 198 E HN 0.043 nan 8.360 nan 0.000 0.475 199 L N 0.170 121.409 121.223 0.027 0.000 2.399 199 L HA 0.485 4.825 4.340 0.001 0.000 0.265 199 L C 0.854 177.746 176.870 0.037 0.000 1.089 199 L CA -0.030 54.830 54.840 0.032 0.000 0.802 199 L CB 1.480 43.562 42.059 0.038 0.000 1.180 199 L HN 0.054 nan 8.230 nan 0.000 0.454 200 A N 2.363 125.208 122.820 0.043 0.000 2.220 200 A HA 0.274 4.594 4.320 0.001 0.000 0.211 200 A C 0.652 178.271 177.584 0.058 0.000 1.176 200 A CA 0.018 52.084 52.037 0.048 0.000 0.834 200 A CB -0.143 18.886 19.000 0.049 0.000 0.868 200 A HN 0.654 nan 8.150 nan 0.000 0.488 201 I N -3.518 117.089 120.570 0.062 0.000 2.822 201 I HA 0.616 4.786 4.170 0.001 0.000 0.312 201 I C -3.003 173.149 176.117 0.058 0.000 1.011 201 I CA -2.978 58.363 61.300 0.069 0.000 1.105 201 I CB 1.192 39.243 38.000 0.085 0.000 1.291 201 I HN -0.223 nan 8.210 nan 0.000 0.474 202 P HA 0.241 nan 4.420 nan 0.000 0.270 202 P C -1.114 176.218 177.300 0.054 0.000 1.223 202 P CA -0.079 63.050 63.100 0.047 0.000 0.785 202 P CB 0.508 32.224 31.700 0.027 0.000 0.923 203 L N 2.627 123.884 121.223 0.058 0.000 2.354 203 L HA 0.522 4.862 4.340 0.001 0.000 0.269 203 L C -0.341 176.565 176.870 0.060 0.000 1.005 203 L CA -0.283 54.590 54.840 0.054 0.000 0.819 203 L CB 1.443 43.533 42.059 0.052 0.000 1.311 203 L HN 0.284 nan 8.230 nan 0.000 0.423 204 I N 1.832 122.426 120.570 0.040 0.000 2.439 204 I HA 0.518 4.688 4.170 0.001 0.000 0.285 204 I C -0.456 175.645 176.117 -0.026 0.000 1.021 204 I CA -0.308 61.011 61.300 0.031 0.000 1.091 204 I CB 2.014 40.038 38.000 0.040 0.000 1.242 204 I HN 0.657 nan 8.210 nan 0.000 0.439 205 T N 4.627 119.171 114.554 -0.017 0.000 2.906 205 T HA 0.890 5.240 4.350 0.001 0.000 0.295 205 T C -0.636 174.031 174.700 -0.055 0.000 1.075 205 T CA -0.786 61.286 62.100 -0.047 0.000 1.005 205 T CB 2.500 71.360 68.868 -0.014 0.000 1.136 205 T HN 0.540 nan 8.240 nan 0.000 0.498 206 M N 0.282 119.832 119.600 -0.082 0.000 2.605 206 M HA 0.748 5.229 4.480 0.001 0.000 0.281 206 M C -2.052 174.198 176.300 -0.083 0.000 1.166 206 M CA -0.957 54.298 55.300 -0.075 0.000 0.875 206 M CB 1.234 33.766 32.600 -0.112 0.000 1.732 206 M HN 1.047 nan 8.290 nan 0.000 0.504 207 A N 3.724 126.504 122.820 -0.066 0.000 2.288 207 A HA 0.822 5.142 4.320 0.001 0.000 0.320 207 A C -0.230 177.309 177.584 -0.075 0.000 1.217 207 A CA -0.765 51.228 52.037 -0.074 0.000 0.840 207 A CB 0.973 19.938 19.000 -0.059 0.000 1.179 207 A HN 0.964 nan 8.150 nan 0.000 0.504 208 M N 1.572 121.106 119.600 -0.110 0.000 2.012 208 M HA 0.563 5.043 4.480 0.001 0.000 0.248 208 M C 1.108 177.375 176.300 -0.055 0.000 1.238 208 M CA 0.866 56.105 55.300 -0.100 0.000 0.980 208 M CB 0.362 32.844 32.600 -0.196 0.000 1.346 208 M HN 1.335 nan 8.290 nan 0.000 0.511 209 G N -0.376 108.409 108.800 -0.025 0.000 2.855 209 G HA2 -0.167 3.793 3.960 0.001 0.000 0.352 209 G HA3 -0.167 3.793 3.960 0.001 0.000 0.352 209 G C 0.453 175.356 174.900 0.006 0.000 1.415 209 G CA -0.351 44.748 45.100 -0.001 0.000 0.871 209 G HN 1.058 nan 8.290 nan 0.000 0.543 210 G N -1.198 107.609 108.800 0.011 0.000 2.418 210 G HA2 0.102 4.062 3.960 0.001 0.000 0.217 210 G HA3 0.102 4.062 3.960 0.001 0.000 0.217 210 G C 1.902 176.806 174.900 0.007 0.000 1.158 210 G CA 1.735 46.843 45.100 0.013 0.000 0.771 210 G HN 0.870 nan 8.290 nan 0.000 0.545 211 L N 1.462 122.685 121.223 -0.001 0.000 2.079 211 L HA 0.055 4.395 4.340 0.001 0.000 0.210 211 L C 2.723 179.586 176.870 -0.012 0.000 1.081 211 L CA 1.802 56.638 54.840 -0.008 0.000 0.752 211 L CB -0.892 41.158 42.059 -0.015 0.000 0.896 211 L HN 0.234 nan 8.230 nan 0.000 0.433 212 G N -2.572 106.220 108.800 -0.014 0.000 2.985 212 G HA2 0.144 4.104 3.960 0.001 0.000 0.209 212 G HA3 0.144 4.104 3.960 0.001 0.000 0.209 212 G C 1.582 176.485 174.900 0.005 0.000 1.165 212 G CA 0.531 45.622 45.100 -0.015 0.000 0.776 212 G HN 0.488 nan 8.290 nan 0.000 0.541 213 A N 1.256 124.085 122.820 0.016 0.000 1.917 213 A HA -0.144 4.177 4.320 0.001 0.000 0.219 213 A C 2.239 179.851 177.584 0.047 0.000 1.182 213 A CA 1.617 53.675 52.037 0.034 0.000 0.633 213 A CB -0.357 18.663 19.000 0.035 0.000 0.819 213 A HN 0.450 nan 8.150 nan 0.000 0.448 214 I N -0.656 119.937 120.570 0.038 0.000 2.315 214 I HA -0.191 3.980 4.170 0.001 0.000 0.251 214 I C 2.371 178.530 176.117 0.069 0.000 1.125 214 I CA 2.364 63.695 61.300 0.052 0.000 1.392 214 I CB -0.539 37.480 38.000 0.031 0.000 1.065 214 I HN 0.317 nan 8.210 nan 0.000 0.424 215 T N -0.130 114.453 114.554 0.048 0.000 2.915 215 T HA -0.105 4.245 4.350 0.001 0.000 0.269 215 T C 1.965 176.725 174.700 0.100 0.000 1.071 215 T CA 1.182 63.317 62.100 0.058 0.000 1.132 215 T CB -0.157 68.719 68.868 0.013 0.000 0.878 215 T HN 0.423 nan 8.240 nan 0.000 0.479 216 R N -0.028 120.530 120.500 0.098 0.000 2.193 216 R HA 0.217 4.557 4.340 0.001 0.000 0.213 216 R C 1.959 178.367 176.300 0.180 0.000 1.055 216 R CA 0.673 56.850 56.100 0.128 0.000 0.995 216 R CB -0.004 30.358 30.300 0.104 0.000 0.893 216 R HN 0.385 nan 8.270 nan 0.000 0.459 217 L N -1.186 120.147 121.223 0.182 0.000 2.515 217 L HA 0.262 4.603 4.340 0.001 0.000 0.223 217 L C 1.665 178.752 176.870 0.362 0.000 1.079 217 L CA 0.280 55.263 54.840 0.237 0.000 0.857 217 L CB 0.371 42.532 42.059 0.170 0.000 1.050 217 L HN 0.062 nan 8.230 nan 0.000 0.476 218 A N -0.664 122.298 122.820 0.236 0.000 2.551 218 A HA 0.371 4.691 4.320 0.001 0.000 0.252 218 A C 1.899 179.458 177.584 -0.042 0.000 1.199 218 A CA 0.486 52.548 52.037 0.041 0.000 0.972 218 A CB -0.171 18.858 19.000 0.048 0.000 1.153 218 A HN 0.251 nan 8.150 nan 0.000 0.559 219 G N 0.430 109.325 108.800 0.157 0.000 2.462 219 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 219 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 219 G C 1.387 176.365 174.900 0.129 0.000 1.121 219 G CA 1.212 46.429 45.100 0.195 0.000 0.758 219 G HN 0.855 nan 8.290 nan 0.000 0.559 220 W N 0.700 122.041 121.300 0.067 0.000 2.387 220 W HA 0.078 4.738 4.660 0.000 0.000 0.272 220 W C 1.334 177.807 176.519 -0.075 0.000 1.224 220 W CA 0.123 57.475 57.345 0.012 0.000 1.210 220 W CB -1.033 28.431 29.460 0.006 0.000 1.125 220 W HN 0.190 nan 8.180 nan 0.000 0.572 221 L N -0.460 120.178 121.223 -0.975 0.000 2.395 221 L HA -0.046 4.294 4.340 0.001 0.000 0.218 221 L C 1.344 177.588 176.870 -1.043 0.000 1.130 221 L CA 0.926 55.049 54.840 -1.196 0.000 0.826 221 L CB -0.537 40.621 42.059 -1.502 0.000 0.941 221 L HN -0.200 nan 8.230 nan 0.000 0.451 222 F N -1.279 118.559 119.950 -0.188 0.000 2.688 222 F HA 0.397 4.925 4.527 0.000 0.000 0.310 222 F C 1.452 177.227 175.800 -0.040 0.000 1.098 222 F CA 0.224 58.164 58.000 -0.100 0.000 1.228 222 F CB 0.723 39.667 39.000 -0.094 0.000 1.042 222 F HN -0.020 nan 8.300 nan 0.000 0.557 223 G N -0.107 108.735 108.800 0.071 0.000 2.192 223 G HA2 -0.214 3.746 3.960 0.001 0.000 0.193 223 G HA3 -0.214 3.746 3.960 0.001 0.000 0.193 223 G C 0.167 175.134 174.900 0.113 0.000 0.999 223 G CA -0.047 45.106 45.100 0.089 0.000 0.659 223 G HN 0.244 nan 8.290 nan 0.000 0.503 224 S N 0.655 116.441 115.700 0.144 0.000 2.439 224 S HA 0.653 5.123 4.470 0.001 0.000 0.282 224 S C 1.497 176.206 174.600 0.181 0.000 1.170 224 S CA 0.821 59.108 58.200 0.144 0.000 1.054 224 S CB 0.985 64.272 63.200 0.144 0.000 0.956 224 S HN 1.387 nan 8.310 nan 0.000 0.490 225 A N 4.900 127.804 122.820 0.140 0.000 2.119 225 A HA 0.340 4.661 4.320 0.001 0.000 0.216 225 A C 0.431 178.092 177.584 0.128 0.000 1.152 225 A CA 0.428 52.544 52.037 0.130 0.000 0.708 225 A CB 0.150 19.204 19.000 0.091 0.000 0.805 225 A HN 0.639 nan 8.150 nan 0.000 0.460 226 V N -0.950 119.059 119.914 0.158 0.000 2.789 226 V HA 0.567 4.688 4.120 0.001 0.000 0.311 226 V C -0.406 175.845 176.094 0.261 0.000 1.073 226 V CA -0.421 61.998 62.300 0.199 0.000 0.921 226 V CB 1.849 33.831 31.823 0.266 0.000 1.009 226 V HN 0.177 nan 8.190 nan 0.000 0.426 227 T N 4.052 118.773 114.554 0.278 0.000 2.861 227 T HA 0.679 5.029 4.350 0.001 0.000 0.287 227 T C -1.103 173.869 174.700 0.453 0.000 1.003 227 T CA -0.265 62.021 62.100 0.310 0.000 0.977 227 T CB 0.669 69.660 68.868 0.204 0.000 0.996 227 T HN 0.354 nan 8.240 nan 0.000 0.448 228 F N 3.287 123.270 119.950 0.054 0.000 2.405 228 F HA 0.660 5.188 4.527 0.000 0.000 0.355 228 F C 0.831 176.656 175.800 0.041 0.000 1.121 228 F CA -0.978 57.051 58.000 0.047 0.000 1.112 228 F CB 1.317 40.350 39.000 0.055 0.000 1.126 228 F HN 0.685 nan 8.300 nan 0.000 0.481 229 A N 2.883 125.792 122.820 0.148 0.000 2.387 229 A HA 0.788 5.108 4.320 0.001 0.000 0.303 229 A C -1.112 176.505 177.584 0.056 0.000 1.145 229 A CA -0.726 51.367 52.037 0.093 0.000 0.801 229 A CB 1.410 20.445 19.000 0.059 0.000 1.342 229 A HN 0.431 nan 8.150 nan 0.000 0.440 230 V N 1.078 121.020 119.914 0.046 0.000 2.432 230 V HA 0.453 4.574 4.120 0.001 0.000 0.271 230 V C 1.263 177.363 176.094 0.010 0.000 1.046 230 V CA 0.883 63.200 62.300 0.028 0.000 0.945 230 V CB 0.917 32.758 31.823 0.031 0.000 0.992 230 V HN 1.160 nan 8.190 nan 0.000 0.471 231 G N 3.297 112.094 108.800 -0.004 0.000 2.709 231 G HA2 0.021 3.981 3.960 0.001 0.000 0.208 231 G HA3 0.021 3.981 3.960 0.001 0.000 0.208 231 G C 0.808 175.703 174.900 -0.009 0.000 1.129 231 G CA 0.732 45.825 45.100 -0.011 0.000 0.793 231 G HN 0.678 nan 8.290 nan 0.000 0.524 232 N N -2.055 116.638 118.700 -0.010 0.000 2.676 232 N HA 0.110 4.850 4.740 0.001 0.000 0.301 232 N C 0.311 175.815 175.510 -0.010 0.000 0.746 232 N CA -0.116 52.928 53.050 -0.010 0.000 1.211 232 N CB 0.338 38.817 38.487 -0.014 0.000 1.549 232 N HN 0.121 nan 8.380 nan 0.000 1.309 233 Q N 0.097 119.883 119.800 -0.023 0.000 2.359 233 Q HA 0.535 4.875 4.340 0.001 0.000 0.275 233 Q C -1.396 174.593 176.000 -0.019 0.000 1.082 233 Q CA -0.887 54.900 55.803 -0.027 0.000 0.849 233 Q CB 1.993 30.693 28.738 -0.064 0.000 1.377 233 Q HN 0.181 nan 8.270 nan 0.000 0.452 234 S N -0.345 115.354 115.700 -0.001 0.000 2.508 234 S HA 0.265 4.735 4.470 0.001 0.000 0.284 234 S C 0.335 174.951 174.600 0.027 0.000 1.192 234 S CA -0.024 58.195 58.200 0.033 0.000 1.070 234 S CB 0.856 64.090 63.200 0.057 0.000 1.004 234 S HN 0.662 nan 8.310 nan 0.000 0.493 235 S N 2.881 118.621 115.700 0.067 0.000 2.559 235 S HA 0.642 5.112 4.470 0.001 0.000 0.226 235 S C 0.175 174.890 174.600 0.192 0.000 1.000 235 S CA 0.102 58.358 58.200 0.095 0.000 0.948 235 S CB 0.184 63.429 63.200 0.076 0.000 0.870 235 S HN 1.154 nan 8.310 nan 0.000 0.497 236 A N 1.891 124.820 122.820 0.181 0.000 2.594 236 A HA 0.720 5.040 4.320 0.001 0.000 0.296 236 A C -3.232 174.442 177.584 0.150 0.000 1.061 236 A CA -1.535 50.628 52.037 0.211 0.000 0.689 236 A CB 0.621 19.742 19.000 0.202 0.000 1.280 236 A HN 0.137 nan 8.150 nan 0.000 0.406 237 P HA 0.293 nan 4.420 nan 0.000 0.264 237 P C 0.954 178.285 177.300 0.052 0.000 1.193 237 P CA 1.872 65.029 63.100 0.094 0.000 0.763 237 P CB 0.795 32.553 31.700 0.098 0.000 0.810 238 G N 1.995 110.826 108.800 0.052 0.000 2.176 238 G HA2 -0.224 3.736 3.960 0.001 0.000 0.253 238 G HA3 -0.224 3.736 3.960 0.001 0.000 0.253 238 G C 0.108 175.041 174.900 0.055 0.000 0.979 238 G CA -0.301 44.824 45.100 0.042 0.000 0.641 238 G HN 0.616 nan 8.290 nan 0.000 0.530 239 Q N -0.166 119.678 119.800 0.073 0.000 2.332 239 Q HA 0.520 4.860 4.340 0.001 0.000 0.263 239 Q C 0.020 176.063 176.000 0.071 0.000 0.979 239 Q CA 0.047 55.903 55.803 0.089 0.000 0.885 239 Q CB 0.967 29.773 28.738 0.113 0.000 1.218 239 Q HN 0.394 nan 8.270 nan 0.000 0.405 240 I N 4.094 124.707 120.570 0.072 0.000 2.498 240 I HA 0.271 4.441 4.170 0.001 0.000 0.301 240 I C -2.229 173.918 176.117 0.051 0.000 0.984 240 I CA -2.673 58.661 61.300 0.058 0.000 1.204 240 I CB 0.984 39.020 38.000 0.059 0.000 1.362 240 I HN 0.393 nan 8.210 nan 0.000 0.471 241 P HA 0.106 nan 4.420 nan 0.000 0.264 241 P C 1.241 178.558 177.300 0.028 0.000 1.193 241 P CA 0.202 63.320 63.100 0.030 0.000 0.763 241 P CB 0.508 32.222 31.700 0.025 0.000 0.810 242 I N 2.786 123.369 120.570 0.021 0.000 2.236 242 I HA -0.363 3.808 4.170 0.001 0.000 0.249 242 I C 1.172 177.296 176.117 0.012 0.000 1.102 242 I CA 1.891 63.199 61.300 0.015 0.000 1.365 242 I CB 0.057 38.059 38.000 0.002 0.000 1.051 242 I HN 0.328 nan 8.210 nan 0.000 0.420 243 D N 0.809 121.216 120.400 0.011 0.000 2.144 243 D HA -0.178 4.463 4.640 0.001 0.000 0.200 243 D C 1.763 178.073 176.300 0.016 0.000 0.978 243 D CA 1.350 55.356 54.000 0.010 0.000 0.833 243 D CB -0.334 40.472 40.800 0.009 0.000 0.961 243 D HN 0.483 nan 8.370 nan 0.000 0.470 244 D N 0.187 120.601 120.400 0.023 0.000 2.183 244 D HA -0.066 4.574 4.640 0.001 0.000 0.203 244 D C 2.308 178.630 176.300 0.037 0.000 0.969 244 D CA 0.263 54.282 54.000 0.031 0.000 0.842 244 D CB 0.093 40.913 40.800 0.033 0.000 0.957 244 D HN 0.071 nan 8.370 nan 0.000 0.484 245 V N 1.461 121.397 119.914 0.038 0.000 2.295 245 V HA -0.242 3.878 4.120 0.001 0.000 0.246 245 V C 2.496 178.606 176.094 0.027 0.000 1.049 245 V CA 1.551 63.878 62.300 0.044 0.000 1.024 245 V CB -0.380 31.470 31.823 0.046 0.000 0.648 245 V HN 0.112 nan 8.190 nan 0.000 0.447 246 R N -0.302 120.204 120.500 0.009 0.000 2.091 246 R HA -0.155 4.185 4.340 0.001 0.000 0.238 246 R C 2.418 178.720 176.300 0.002 0.000 1.136 246 R CA 1.977 58.071 56.100 -0.010 0.000 0.959 246 R CB -0.866 29.426 30.300 -0.013 0.000 0.856 246 R HN 0.500 nan 8.270 nan 0.000 0.437 247 T N 0.769 115.334 114.554 0.018 0.000 2.635 247 T HA -0.143 4.207 4.350 0.001 0.000 0.267 247 T C 2.004 176.733 174.700 0.048 0.000 1.040 247 T CA 1.691 63.809 62.100 0.030 0.000 1.156 247 T CB -0.253 68.635 68.868 0.033 0.000 0.863 247 T HN 0.008 nan 8.240 nan 0.000 0.430 248 V N 1.442 121.393 119.914 0.061 0.000 2.358 248 V HA -0.098 4.022 4.120 0.001 0.000 0.246 248 V C 2.527 178.688 176.094 0.112 0.000 1.047 248 V CA 1.382 63.738 62.300 0.093 0.000 1.035 248 V CB -0.738 31.146 31.823 0.103 0.000 0.658 248 V HN 0.431 nan 8.190 nan 0.000 0.452 249 L N -0.153 121.111 121.223 0.067 0.000 2.042 249 L HA -0.184 4.156 4.340 0.001 0.000 0.210 249 L C 2.645 179.507 176.870 -0.014 0.000 1.076 249 L CA 1.772 56.617 54.840 0.007 0.000 0.749 249 L CB -0.686 41.292 42.059 -0.135 0.000 0.893 249 L HN 0.325 nan 8.230 nan 0.000 0.432 250 S N 0.059 115.753 115.700 -0.011 0.000 2.368 250 S HA -0.127 4.343 4.470 0.001 0.000 0.225 250 S C 1.942 176.564 174.600 0.036 0.000 1.030 250 S CA 1.257 59.447 58.200 -0.016 0.000 0.999 250 S CB -0.228 62.964 63.200 -0.014 0.000 0.844 250 S HN 0.280 nan 8.310 nan 0.000 0.459 251 I N 0.823 121.456 120.570 0.105 0.000 2.163 251 I HA -0.154 4.017 4.170 0.001 0.000 0.240 251 I C 2.288 178.578 176.117 0.288 0.000 1.081 251 I CA 0.782 62.213 61.300 0.217 0.000 1.353 251 I CB -0.321 37.809 38.000 0.217 0.000 1.054 251 I HN 0.217 nan 8.210 nan 0.000 0.407 252 L N 0.605 121.981 121.223 0.255 0.000 2.079 252 L HA -0.262 4.078 4.340 0.001 0.000 0.210 252 L C 2.512 179.589 176.870 0.345 0.000 1.081 252 L CA 1.914 56.947 54.840 0.321 0.000 0.752 252 L CB -0.702 41.602 42.059 0.408 0.000 0.896 252 L HN 0.262 nan 8.230 nan 0.000 0.433 253 Q N -1.486 118.458 119.800 0.240 0.000 2.079 253 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 253 Q C 2.097 178.128 176.000 0.051 0.000 0.974 253 Q CA 2.146 58.041 55.803 0.155 0.000 0.840 253 Q CB -0.257 28.435 28.738 -0.076 0.000 0.898 253 Q HN 0.751 nan 8.270 nan 0.000 0.430 254 T N -1.831 112.684 114.554 -0.065 0.000 2.777 254 T HA -0.171 4.180 4.350 0.001 0.000 0.266 254 T C 1.547 176.068 174.700 -0.299 0.000 1.040 254 T CA 1.108 63.058 62.100 -0.249 0.000 1.141 254 T CB -0.464 68.129 68.868 -0.457 0.000 0.868 254 T HN 0.226 nan 8.240 nan 0.000 0.444 255 Y N 1.476 121.810 120.300 0.056 0.000 2.519 255 Y HA 0.345 4.895 4.550 0.001 0.000 0.287 255 Y C 2.914 178.839 175.900 0.042 0.000 1.128 255 Y CA 0.240 58.367 58.100 0.044 0.000 1.282 255 Y CB -0.177 38.307 38.460 0.040 0.000 1.027 255 Y HN 0.237 nan 8.280 nan 0.000 0.551 256 S N -0.666 115.136 115.700 0.171 0.000 2.527 256 S HA 0.083 4.554 4.470 0.001 0.000 0.222 256 S C 0.846 175.484 174.600 0.062 0.000 0.985 256 S CA 0.287 58.548 58.200 0.102 0.000 0.921 256 S CB 0.006 63.263 63.200 0.095 0.000 0.772 256 S HN 0.233 nan 8.310 nan 0.000 0.529 257 R N 0.000 120.535 120.500 0.059 0.000 2.786 257 R HA 0.000 4.340 4.340 0.001 0.000 0.208 257 R CA 0.000 56.117 56.100 0.028 0.000 0.921 257 R CB 0.000 30.321 30.300 0.035 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535