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 3ih1_1_A DATA FIRST_RESID 6 DATA SEQUENCE NKQSTQEELA NRFRALVEAN EILQIPGAHD AXAALVARNT GFLALYLSGA DATA SEQUENCE AYTASKGLPD LGIVTSTEVA ERARDLVRAT DLPVLVDIDT GFGGVLNVAR DATA SEQUENCE TAVEXVEAKV AAVQIEDQQL PKKCGHLNGK KLVTTEELVQ KIKAIKEVAP DATA SEQUENCE SLYIVARTDA RGVEGLDEAI ERANAYVKAG ADAIFPEALQ SEEEFRLFNS DATA SEQUENCE KVNAPLLANX TEFGKTPYYS AEEFANXGFQ XVIYPVTSLR VAAKAYENVF DATA SEQUENCE TLIKETGSQK DALSNXQTRS ELYETISYHD FEELDTGIAK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.487 175.510 -0.038 0.000 1.280 6 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 6 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 7 K N 2.000 122.381 120.400 -0.031 0.000 3.165 7 K HA 0.107 4.427 4.320 0.000 0.000 0.206 7 K C -0.462 176.130 176.600 -0.012 0.000 1.123 7 K CA -0.225 56.051 56.287 -0.019 0.000 0.978 7 K CB 1.016 33.505 32.500 -0.018 0.000 0.749 7 K HN 0.526 nan 8.250 nan 0.000 0.454 8 Q N -0.092 119.702 119.800 -0.011 0.000 2.624 8 Q HA 0.107 4.447 4.340 0.000 0.000 0.256 8 Q C -0.176 175.825 176.000 0.000 0.000 1.119 8 Q CA 0.329 56.130 55.803 -0.004 0.000 0.995 8 Q CB 0.323 29.059 28.738 -0.003 0.000 1.318 8 Q HN -0.112 nan 8.270 nan 0.000 0.534 9 S N -0.376 115.327 115.700 0.005 0.000 2.745 9 S HA 0.383 4.854 4.470 0.000 0.000 0.292 9 S C -0.273 174.332 174.600 0.008 0.000 1.133 9 S CA -0.711 57.494 58.200 0.008 0.000 0.998 9 S CB 1.791 65.000 63.200 0.015 0.000 1.087 9 S HN 0.662 nan 8.310 nan 0.000 0.551 10 T N 0.791 115.351 114.554 0.010 0.000 2.918 10 T HA 0.149 4.500 4.350 0.000 0.000 0.283 10 T C 1.166 175.873 174.700 0.012 0.000 1.001 10 T CA -0.415 61.691 62.100 0.009 0.000 1.041 10 T CB 0.955 69.829 68.868 0.010 0.000 1.028 10 T HN 0.566 nan 8.240 nan 0.000 0.511 11 Q N 1.761 121.566 119.800 0.009 0.000 2.061 11 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 11 Q C 1.807 177.818 176.000 0.018 0.000 0.984 11 Q CA 2.199 58.007 55.803 0.008 0.000 0.846 11 Q CB -0.187 28.553 28.738 0.003 0.000 0.902 11 Q HN 0.899 nan 8.270 nan 0.000 0.421 12 E N -0.091 120.122 120.200 0.021 0.000 2.204 12 E HA -0.162 4.189 4.350 0.000 0.000 0.194 12 E C 1.725 178.347 176.600 0.036 0.000 0.989 12 E CA 0.959 57.377 56.400 0.030 0.000 0.824 12 E CB 0.144 29.861 29.700 0.027 0.000 0.756 12 E HN 0.413 nan 8.360 nan 0.000 0.477 13 E N -0.064 120.154 120.200 0.029 0.000 2.106 13 E HA -0.143 4.208 4.350 0.000 0.000 0.192 13 E C 2.014 178.638 176.600 0.040 0.000 0.984 13 E CA 0.743 57.161 56.400 0.031 0.000 0.806 13 E CB 0.083 29.797 29.700 0.023 0.000 0.750 13 E HN 0.301 nan 8.360 nan 0.000 0.458 14 L N 0.192 121.438 121.223 0.038 0.000 2.072 14 L HA -0.121 4.219 4.340 0.000 0.000 0.205 14 L C 2.520 179.433 176.870 0.072 0.000 1.079 14 L CA 0.866 55.735 54.840 0.049 0.000 0.752 14 L CB -0.368 41.709 42.059 0.030 0.000 0.906 14 L HN 0.162 nan 8.230 nan 0.000 0.436 15 A N 0.650 123.504 122.820 0.057 0.000 1.902 15 A HA -0.246 4.074 4.320 0.000 0.000 0.217 15 A C 1.943 179.602 177.584 0.125 0.000 1.181 15 A CA 2.277 54.362 52.037 0.081 0.000 0.623 15 A CB -0.848 18.202 19.000 0.084 0.000 0.818 15 A HN 0.548 nan 8.150 nan 0.000 0.443 16 N N -1.079 117.679 118.700 0.097 0.000 2.188 16 N HA -0.120 4.620 4.740 0.000 0.000 0.184 16 N C 1.988 177.534 175.510 0.060 0.000 1.018 16 N CA 0.994 54.095 53.050 0.085 0.000 0.858 16 N CB -0.188 38.338 38.487 0.065 0.000 0.989 16 N HN 0.497 nan 8.380 nan 0.000 0.426 17 R N 0.489 121.026 120.500 0.062 0.000 2.081 17 R HA -0.139 4.201 4.340 0.000 0.000 0.235 17 R C 1.917 178.233 176.300 0.026 0.000 1.131 17 R CA 1.113 57.237 56.100 0.041 0.000 0.960 17 R CB -0.327 30.003 30.300 0.050 0.000 0.856 17 R HN 0.219 nan 8.270 nan 0.000 0.436 18 F N 1.578 121.467 119.950 -0.103 0.000 2.046 18 F HA -0.229 4.298 4.527 0.000 0.000 0.297 18 F C 2.703 178.320 175.800 -0.304 0.000 1.123 18 F CA 2.082 59.970 58.000 -0.187 0.000 1.199 18 F CB -0.357 38.510 39.000 -0.223 0.000 0.972 18 F HN -0.064 nan 8.300 nan 0.000 0.474 19 R N 0.618 121.020 120.500 -0.164 0.000 2.094 19 R HA -0.253 4.088 4.340 0.000 0.000 0.239 19 R C 2.365 178.572 176.300 -0.154 0.000 1.137 19 R CA 1.725 57.681 56.100 -0.240 0.000 0.943 19 R CB -0.978 29.362 30.300 0.068 0.000 0.850 19 R HN 0.421 nan 8.270 nan 0.000 0.433 20 A N 1.535 124.307 122.820 -0.079 0.000 1.870 20 A HA -0.259 4.061 4.320 0.000 0.000 0.219 20 A C 2.308 179.818 177.584 -0.124 0.000 1.224 20 A CA 2.170 54.167 52.037 -0.066 0.000 0.650 20 A CB -1.111 17.866 19.000 -0.038 0.000 0.836 20 A HN 0.446 nan 8.150 nan 0.000 0.454 21 L N -0.903 120.208 121.223 -0.187 0.000 2.103 21 L HA -0.268 4.073 4.340 0.000 0.000 0.215 21 L C 2.543 179.261 176.870 -0.254 0.000 1.080 21 L CA 1.658 56.362 54.840 -0.228 0.000 0.764 21 L CB -0.772 41.095 42.059 -0.321 0.000 0.890 21 L HN 0.329 nan 8.230 nan 0.000 0.435 22 V N -0.570 119.138 119.914 -0.344 0.000 2.283 22 V HA -0.188 3.932 4.120 0.000 0.000 0.243 22 V C 2.373 178.410 176.094 -0.096 0.000 1.039 22 V CA 1.587 63.737 62.300 -0.249 0.000 1.016 22 V CB -0.390 31.275 31.823 -0.264 0.000 0.650 22 V HN 0.431 nan 8.190 nan 0.000 0.449 23 E N 0.816 120.980 120.200 -0.062 0.000 2.409 23 E HA -0.003 4.347 4.350 0.000 0.000 0.198 23 E C 1.098 177.685 176.600 -0.021 0.000 1.024 23 E CA 0.669 57.062 56.400 -0.013 0.000 0.861 23 E CB -0.487 29.219 29.700 0.010 0.000 0.788 23 E HN 0.583 nan 8.360 nan 0.000 0.521 24 A N 1.622 124.416 122.820 -0.043 0.000 2.547 24 A HA -0.092 4.228 4.320 0.000 0.000 0.233 24 A C 1.185 178.759 177.584 -0.018 0.000 1.067 24 A CA 0.261 52.279 52.037 -0.033 0.000 0.763 24 A CB -0.094 18.879 19.000 -0.046 0.000 1.007 24 A HN 0.237 nan 8.150 nan 0.000 0.506 25 N N -0.220 118.474 118.700 -0.010 0.000 2.166 25 N HA -0.102 4.638 4.740 0.000 0.000 0.186 25 N C 0.292 175.804 175.510 0.003 0.000 1.019 25 N CA 0.673 53.722 53.050 -0.002 0.000 0.856 25 N CB 0.053 38.540 38.487 -0.001 0.000 0.993 25 N HN 0.713 nan 8.380 nan 0.000 0.426 26 E N 1.221 121.421 120.200 -0.000 0.000 2.249 26 E HA 0.076 4.427 4.350 0.000 0.000 0.280 26 E C -0.571 176.035 176.600 0.010 0.000 1.016 26 E CA -0.578 55.828 56.400 0.009 0.000 0.830 26 E CB 1.631 31.335 29.700 0.006 0.000 1.081 26 E HN 0.182 nan 8.360 nan 0.000 0.395 27 I N 3.662 124.251 120.570 0.032 0.000 2.845 27 I HA -0.191 3.979 4.170 0.000 0.000 0.296 27 I C -0.280 175.853 176.117 0.026 0.000 1.216 27 I CA 0.302 61.625 61.300 0.039 0.000 1.438 27 I CB 0.278 38.328 38.000 0.083 0.000 1.342 27 I HN 0.346 nan 8.210 nan 0.000 0.577 28 L N 8.509 129.726 121.223 -0.009 0.000 2.260 28 L HA 0.337 4.677 4.340 0.000 0.000 0.289 28 L C -0.466 176.424 176.870 0.034 0.000 1.057 28 L CA 0.207 55.037 54.840 -0.017 0.000 0.811 28 L CB 0.790 42.777 42.059 -0.119 0.000 1.184 28 L HN 0.599 nan 8.230 nan 0.000 0.429 29 Q N 6.123 126.008 119.800 0.141 0.000 2.274 29 Q HA 0.494 4.834 4.340 0.000 0.000 0.256 29 Q C -1.016 175.117 176.000 0.221 0.000 0.927 29 Q CA -0.062 55.897 55.803 0.261 0.000 0.939 29 Q CB 1.817 30.811 28.738 0.428 0.000 1.201 29 Q HN 0.632 nan 8.270 nan 0.000 0.426 30 I N 4.813 125.468 120.570 0.142 0.000 2.495 30 I HA 0.304 4.474 4.170 0.000 0.000 0.277 30 I C -2.450 173.707 176.117 0.066 0.000 1.045 30 I CA -2.395 58.959 61.300 0.089 0.000 1.135 30 I CB 1.449 39.490 38.000 0.069 0.000 1.241 30 I HN 0.278 nan 8.210 nan 0.000 0.469 31 P HA 0.179 nan 4.420 nan 0.000 0.280 31 P C 0.303 177.644 177.300 0.069 0.000 1.244 31 P CA -0.107 62.932 63.100 -0.102 0.000 0.784 31 P CB 0.962 32.367 31.700 -0.492 0.000 0.913 32 G N 2.063 110.951 108.800 0.147 0.000 2.378 32 G HA2 0.452 4.412 3.960 0.000 0.000 0.255 32 G HA3 0.452 4.412 3.960 0.000 0.000 0.255 32 G C -0.596 174.392 174.900 0.147 0.000 1.270 32 G CA -0.262 44.983 45.100 0.242 0.000 0.876 32 G HN 0.582 nan 8.290 nan 0.000 0.521 33 A N 3.076 125.971 122.820 0.124 0.000 2.363 33 A HA 0.514 4.834 4.320 0.000 0.000 0.296 33 A C 0.791 178.413 177.584 0.063 0.000 1.237 33 A CA -0.697 51.375 52.037 0.058 0.000 0.773 33 A CB 0.415 19.422 19.000 0.011 0.000 1.153 33 A HN 0.957 nan 8.150 nan 0.000 0.473 34 H N 1.290 120.416 119.070 0.093 0.000 2.529 34 H HA 0.047 4.604 4.556 0.001 0.000 0.277 34 H C -0.374 175.034 175.328 0.133 0.000 0.999 34 H CA 1.152 57.275 56.048 0.126 0.000 1.256 34 H CB 0.339 30.180 29.762 0.132 0.000 1.402 34 H HN 0.646 nan 8.280 nan 0.000 0.566 35 D N 0.099 120.293 120.400 -0.344 0.000 2.677 35 D HA 0.476 5.116 4.640 0.000 0.000 0.298 35 D C -0.339 175.886 176.300 -0.125 0.000 1.250 35 D CA -0.442 53.456 54.000 -0.171 0.000 0.888 35 D CB 1.131 41.834 40.800 -0.162 0.000 1.397 35 D HN 0.195 nan 8.370 nan 0.000 0.461 39 A N 0.537 123.344 122.820 -0.021 0.000 1.902 39 A HA 0.064 4.385 4.320 0.000 0.000 0.217 39 A C 2.003 179.612 177.584 0.042 0.000 1.181 39 A CA 1.764 53.811 52.037 0.016 0.000 0.623 39 A CB -0.697 18.310 19.000 0.011 0.000 0.818 39 A HN 0.601 nan 8.150 nan 0.000 0.443 40 L N -0.619 120.627 121.223 0.037 0.000 2.093 40 L HA -0.125 4.216 4.340 0.000 0.000 0.208 40 L C 2.461 179.369 176.870 0.063 0.000 1.085 40 L CA 0.854 55.725 54.840 0.051 0.000 0.755 40 L CB -0.449 41.640 42.059 0.050 0.000 0.904 40 L HN 0.239 nan 8.230 nan 0.000 0.435 41 V N -0.015 119.934 119.914 0.060 0.000 2.427 41 V HA -0.252 3.868 4.120 0.000 0.000 0.248 41 V C 2.727 178.890 176.094 0.114 0.000 1.051 41 V CA 1.657 64.001 62.300 0.072 0.000 1.048 41 V CB -0.918 30.940 31.823 0.059 0.000 0.666 41 V HN 0.460 nan 8.190 nan 0.000 0.456 42 A N 0.324 123.220 122.820 0.127 0.000 1.858 42 A HA -0.230 4.090 4.320 0.000 0.000 0.216 42 A C 2.441 180.197 177.584 0.286 0.000 1.190 42 A CA 1.874 54.054 52.037 0.238 0.000 0.617 42 A CB -0.598 18.476 19.000 0.124 0.000 0.827 42 A HN 0.379 nan 8.150 nan 0.000 0.443 43 R N 0.283 120.882 120.500 0.165 0.000 2.094 43 R HA -0.180 4.161 4.340 0.000 0.000 0.239 43 R C 1.519 177.865 176.300 0.076 0.000 1.137 43 R CA 2.145 58.316 56.100 0.117 0.000 0.943 43 R CB -0.795 29.553 30.300 0.080 0.000 0.850 43 R HN 0.547 nan 8.270 nan 0.000 0.433 44 N N -0.100 118.642 118.700 0.069 0.000 2.364 44 N HA -0.095 4.646 4.740 0.000 0.000 0.183 44 N C 1.298 176.820 175.510 0.020 0.000 1.022 44 N CA 1.458 54.532 53.050 0.041 0.000 0.883 44 N CB -0.356 38.159 38.487 0.046 0.000 0.965 44 N HN 0.249 nan 8.380 nan 0.000 0.438 45 T N -0.932 113.650 114.554 0.048 0.000 3.100 45 T HA 0.230 4.580 4.350 0.000 0.000 0.253 45 T C 1.207 175.766 174.700 -0.235 0.000 1.118 45 T CA 0.768 62.860 62.100 -0.014 0.000 1.058 45 T CB 0.097 69.050 68.868 0.142 0.000 0.953 45 T HN 0.466 nan 8.240 nan 0.000 0.515 46 G N 0.959 109.650 108.800 -0.183 0.000 2.184 46 G HA2 -0.171 3.789 3.960 0.000 0.000 0.206 46 G HA3 -0.171 3.789 3.960 0.000 0.000 0.206 46 G C -0.032 174.675 174.900 -0.322 0.000 0.995 46 G CA -0.762 44.174 45.100 -0.274 0.000 0.651 46 G HN 0.449 nan 8.290 nan 0.000 0.511 47 F N 0.236 120.187 119.950 0.002 0.000 2.418 47 F HA 0.612 5.139 4.527 0.001 0.000 0.341 47 F C 1.646 177.458 175.800 0.019 0.000 1.120 47 F CA -0.427 57.580 58.000 0.011 0.000 1.232 47 F CB 0.955 39.966 39.000 0.018 0.000 1.175 47 F HN -0.077 nan 8.300 nan 0.000 0.569 48 L N 2.161 123.501 121.223 0.195 0.000 2.808 48 L HA 0.531 4.872 4.340 0.000 0.000 0.246 48 L C 0.208 177.150 176.870 0.119 0.000 1.153 48 L CA -0.074 54.830 54.840 0.106 0.000 0.956 48 L CB -0.171 41.916 42.059 0.046 0.000 1.270 48 L HN 0.696 nan 8.230 nan 0.000 0.528 49 A N 0.478 123.398 122.820 0.167 0.000 2.605 49 A HA 0.785 5.105 4.320 0.000 0.000 0.294 49 A C -1.481 176.217 177.584 0.190 0.000 1.062 49 A CA -0.384 51.769 52.037 0.194 0.000 0.682 49 A CB 1.575 20.703 19.000 0.212 0.000 1.278 49 A HN 0.018 nan 8.150 nan 0.000 0.410 50 L N 0.397 121.734 121.223 0.189 0.000 2.309 50 L HA 0.646 4.986 4.340 0.000 0.000 0.261 50 L C -1.286 175.714 176.870 0.216 0.000 1.021 50 L CA -0.834 54.101 54.840 0.158 0.000 0.823 50 L CB 2.273 44.393 42.059 0.102 0.000 1.366 50 L HN 0.821 nan 8.230 nan 0.000 0.423 51 Y N 1.571 121.899 120.300 0.047 0.000 2.391 51 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 51 Y C -1.218 174.711 175.900 0.048 0.000 0.965 51 Y CA -0.851 57.278 58.100 0.047 0.000 1.067 51 Y CB 1.860 40.344 38.460 0.041 0.000 1.199 51 Y HN 0.363 nan 8.280 nan 0.000 0.450 52 L N 6.709 127.673 121.223 -0.433 0.000 2.277 52 L HA 0.542 4.882 4.340 0.000 0.000 0.284 52 L C -0.525 175.999 176.870 -0.576 0.000 1.028 52 L CA -0.176 54.465 54.840 -0.332 0.000 0.835 52 L CB 0.763 42.687 42.059 -0.225 0.000 1.215 52 L HN 0.634 nan 8.230 nan 0.000 0.425 53 S N 2.554 118.098 115.700 -0.259 0.000 2.578 53 S HA 0.572 5.042 4.470 0.000 0.000 0.283 53 S C 1.233 175.881 174.600 0.079 0.000 1.195 53 S CA -0.121 58.036 58.200 -0.072 0.000 1.050 53 S CB 1.547 64.938 63.200 0.318 0.000 1.012 53 S HN 0.810 nan 8.310 nan 0.000 0.511 54 G N 2.026 110.886 108.800 0.100 0.000 2.442 54 G HA2 -0.053 3.907 3.960 0.000 0.000 0.219 54 G HA3 -0.053 3.907 3.960 0.000 0.000 0.219 54 G C 1.508 176.520 174.900 0.188 0.000 1.141 54 G CA 0.835 46.038 45.100 0.170 0.000 0.763 54 G HN 1.133 nan 8.290 nan 0.000 0.554 55 A N 1.338 124.252 122.820 0.155 0.000 1.851 55 A HA 0.207 4.527 4.320 0.000 0.000 0.216 55 A C 2.861 180.517 177.584 0.120 0.000 1.195 55 A CA 2.611 54.725 52.037 0.128 0.000 0.622 55 A CB -1.025 18.052 19.000 0.128 0.000 0.831 55 A HN 0.866 nan 8.150 nan 0.000 0.444 56 A N -1.815 121.092 122.820 0.146 0.000 1.933 56 A HA -0.053 4.267 4.320 0.000 0.000 0.218 56 A C 2.133 179.809 177.584 0.152 0.000 1.175 56 A CA 1.742 53.850 52.037 0.120 0.000 0.628 56 A CB -0.808 18.292 19.000 0.166 0.000 0.814 56 A HN 0.725 nan 8.150 nan 0.000 0.444 57 Y N 1.971 122.322 120.300 0.085 0.000 2.036 57 Y HA -0.281 4.269 4.550 0.001 0.000 0.273 57 Y C 2.993 178.933 175.900 0.066 0.000 1.135 57 Y CA 2.790 60.940 58.100 0.084 0.000 1.106 57 Y CB -1.138 37.359 38.460 0.061 0.000 0.976 57 Y HN 0.459 nan 8.280 nan 0.000 0.483 58 T N -0.773 113.754 114.554 -0.044 0.000 2.635 58 T HA -0.310 4.040 4.350 0.000 0.000 0.267 58 T C 2.124 176.747 174.700 -0.128 0.000 1.040 58 T CA 2.130 64.142 62.100 -0.147 0.000 1.156 58 T CB -1.438 67.439 68.868 0.015 0.000 0.863 58 T HN 0.442 nan 8.240 nan 0.000 0.430 59 A N 1.692 124.484 122.820 -0.046 0.000 1.917 59 A HA -0.103 4.217 4.320 0.000 0.000 0.219 59 A C 2.749 180.296 177.584 -0.061 0.000 1.182 59 A CA 2.342 54.357 52.037 -0.037 0.000 0.633 59 A CB -1.327 17.665 19.000 -0.014 0.000 0.819 59 A HN 0.582 nan 8.150 nan 0.000 0.448 60 S N -0.163 115.486 115.700 -0.083 0.000 2.365 60 S HA -0.191 4.279 4.470 0.000 0.000 0.225 60 S C 1.779 176.333 174.600 -0.077 0.000 1.039 60 S CA 1.782 59.952 58.200 -0.050 0.000 1.033 60 S CB -0.279 62.941 63.200 0.034 0.000 0.887 60 S HN 0.662 nan 8.310 nan 0.000 0.447 61 K N 0.384 120.670 120.400 -0.190 0.000 2.555 61 K HA 0.111 4.431 4.320 0.000 0.000 0.193 61 K C 1.098 177.638 176.600 -0.100 0.000 1.032 61 K CA 0.508 56.689 56.287 -0.177 0.000 1.004 61 K CB -0.123 32.195 32.500 -0.303 0.000 0.804 61 K HN 0.488 nan 8.250 nan 0.000 0.496 62 G N 1.554 110.310 108.800 -0.072 0.000 2.149 62 G HA2 -0.235 3.726 3.960 0.000 0.000 0.235 62 G HA3 -0.235 3.726 3.960 0.000 0.000 0.235 62 G C -0.136 174.741 174.900 -0.037 0.000 1.018 62 G CA -0.126 44.950 45.100 -0.039 0.000 0.728 62 G HN 0.148 nan 8.290 nan 0.000 0.508 63 L N -0.557 120.637 121.223 -0.049 0.000 2.301 63 L HA 0.655 4.996 4.340 0.000 0.000 0.264 63 L C -2.102 174.762 176.870 -0.010 0.000 1.016 63 L CA -2.628 52.194 54.840 -0.031 0.000 0.821 63 L CB 1.901 43.935 42.059 -0.042 0.000 1.346 63 L HN -0.108 nan 8.230 nan 0.000 0.429 64 P HA 0.101 nan 4.420 nan 0.000 0.278 64 P C -1.031 176.288 177.300 0.031 0.000 1.238 64 P CA -0.387 62.724 63.100 0.017 0.000 0.794 64 P CB 0.577 32.288 31.700 0.017 0.000 0.955 65 D N 2.021 122.445 120.400 0.041 0.000 2.545 65 D HA 0.086 4.727 4.640 0.000 0.000 0.227 65 D C -0.051 176.278 176.300 0.049 0.000 1.150 65 D CA 0.412 54.446 54.000 0.057 0.000 1.046 65 D CB -0.902 39.936 40.800 0.063 0.000 1.098 65 D HN 0.252 nan 8.370 nan 0.000 0.502 66 L N 1.232 122.485 121.223 0.050 0.000 3.358 66 L HA 0.312 4.652 4.340 0.000 0.000 0.301 66 L C 1.138 178.038 176.870 0.050 0.000 1.276 66 L CA -0.368 54.496 54.840 0.041 0.000 1.028 66 L CB 0.570 42.648 42.059 0.031 0.000 1.421 66 L HN 0.438 nan 8.230 nan 0.000 0.604 67 G N 2.016 110.860 108.800 0.073 0.000 2.314 67 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 67 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 67 G C 0.585 175.550 174.900 0.108 0.000 1.059 67 G CA 0.752 45.911 45.100 0.099 0.000 0.982 67 G HN 0.631 nan 8.290 nan 0.000 0.505 68 I N -2.724 117.907 120.570 0.103 0.000 4.227 68 I HA 0.392 4.563 4.170 0.000 0.000 0.334 68 I C 1.009 177.176 176.117 0.084 0.000 1.341 68 I CA -0.013 61.334 61.300 0.078 0.000 1.123 68 I CB 0.137 38.165 38.000 0.048 0.000 1.097 68 I HN 0.215 nan 8.210 nan 0.000 0.399 69 V N 0.845 120.834 119.914 0.125 0.000 3.083 69 V HA 0.621 4.741 4.120 0.000 0.000 0.306 69 V C 0.603 176.732 176.094 0.058 0.000 1.077 69 V CA 0.101 62.474 62.300 0.122 0.000 1.073 69 V CB 1.056 33.022 31.823 0.238 0.000 1.081 69 V HN 0.419 nan 8.190 nan 0.000 0.474 70 T N -0.820 113.700 114.554 -0.057 0.000 2.945 70 T HA 0.414 4.764 4.350 0.000 0.000 0.286 70 T C 1.241 175.599 174.700 -0.571 0.000 1.025 70 T CA 0.090 62.047 62.100 -0.238 0.000 1.039 70 T CB 1.388 70.174 68.868 -0.137 0.000 1.068 70 T HN 1.429 nan 8.240 nan 0.000 0.497 71 S N 1.064 116.232 115.700 -0.888 0.000 2.400 71 S HA -0.151 4.319 4.470 0.000 0.000 0.232 71 S C 1.819 176.142 174.600 -0.461 0.000 1.025 71 S CA 1.655 59.245 58.200 -1.016 0.000 0.993 71 S CB -1.505 61.301 63.200 -0.658 0.000 0.808 71 S HN 0.811 nan 8.310 nan 0.000 0.478 72 T N 2.180 116.557 114.554 -0.295 0.000 2.777 72 T HA -0.032 4.318 4.350 0.000 0.000 0.266 72 T C 1.720 176.334 174.700 -0.143 0.000 1.040 72 T CA 1.623 63.621 62.100 -0.170 0.000 1.141 72 T CB -0.350 68.453 68.868 -0.109 0.000 0.868 72 T HN 0.627 nan 8.240 nan 0.000 0.444 73 E N 0.456 120.579 120.200 -0.128 0.000 2.072 73 E HA -0.073 4.277 4.350 0.000 0.000 0.191 73 E C 2.371 178.858 176.600 -0.187 0.000 0.985 73 E CA 0.875 57.252 56.400 -0.037 0.000 0.801 73 E CB -0.183 29.588 29.700 0.119 0.000 0.750 73 E HN 0.233 nan 8.360 nan 0.000 0.452 74 V N 1.350 121.067 119.914 -0.329 0.000 2.343 74 V HA -0.244 3.876 4.120 0.000 0.000 0.247 74 V C 2.291 178.190 176.094 -0.325 0.000 1.051 74 V CA 1.787 63.794 62.300 -0.488 0.000 1.036 74 V CB -0.675 30.944 31.823 -0.341 0.000 0.654 74 V HN 0.312 nan 8.190 nan 0.000 0.451 75 A N -0.896 121.786 122.820 -0.229 0.000 2.015 75 A HA -0.179 4.142 4.320 0.000 0.000 0.219 75 A C 2.231 179.742 177.584 -0.122 0.000 1.163 75 A CA 1.509 53.455 52.037 -0.152 0.000 0.646 75 A CB -0.323 18.603 19.000 -0.124 0.000 0.806 75 A HN 0.597 nan 8.150 nan 0.000 0.448 76 E N -0.803 119.325 120.200 -0.119 0.000 2.051 76 E HA -0.153 4.197 4.350 0.000 0.000 0.189 76 E C 2.291 178.852 176.600 -0.064 0.000 0.979 76 E CA 0.944 57.302 56.400 -0.069 0.000 0.803 76 E CB -0.114 29.564 29.700 -0.036 0.000 0.761 76 E HN 0.443 nan 8.360 nan 0.000 0.451 77 R N 1.281 121.720 120.500 -0.101 0.000 2.120 77 R HA -0.097 4.244 4.340 0.000 0.000 0.234 77 R C 1.911 178.159 176.300 -0.087 0.000 1.123 77 R CA 1.566 57.625 56.100 -0.069 0.000 0.975 77 R CB -0.585 29.648 30.300 -0.113 0.000 0.866 77 R HN 0.128 nan 8.270 nan 0.000 0.446 78 A N 0.083 122.822 122.820 -0.134 0.000 1.898 78 A HA -0.122 4.198 4.320 0.000 0.000 0.216 78 A C 2.190 179.737 177.584 -0.062 0.000 1.181 78 A CA 1.498 53.473 52.037 -0.104 0.000 0.620 78 A CB -0.511 18.416 19.000 -0.122 0.000 0.819 78 A HN 0.329 nan 8.150 nan 0.000 0.442 79 R N 0.275 120.742 120.500 -0.056 0.000 2.115 79 R HA -0.201 4.140 4.340 0.000 0.000 0.239 79 R C 1.662 177.952 176.300 -0.018 0.000 1.133 79 R CA 2.250 58.331 56.100 -0.033 0.000 0.935 79 R CB -0.634 29.649 30.300 -0.029 0.000 0.853 79 R HN 0.510 nan 8.270 nan 0.000 0.433 80 D N -0.286 120.106 120.400 -0.014 0.000 2.170 80 D HA -0.203 4.437 4.640 0.000 0.000 0.193 80 D C 1.776 178.077 176.300 0.001 0.000 1.004 80 D CA 1.321 55.321 54.000 0.001 0.000 0.860 80 D CB -0.234 40.571 40.800 0.009 0.000 0.931 80 D HN 0.132 nan 8.370 nan 0.000 0.448 81 L N -0.042 121.175 121.223 -0.009 0.000 2.005 81 L HA -0.121 4.219 4.340 0.000 0.000 0.207 81 L C 2.556 179.430 176.870 0.007 0.000 1.072 81 L CA 0.926 55.764 54.840 -0.002 0.000 0.744 81 L CB -0.710 41.342 42.059 -0.011 0.000 0.895 81 L HN -0.032 nan 8.230 nan 0.000 0.433 82 V N -0.706 119.208 119.914 -0.000 0.000 2.295 82 V HA -0.276 3.845 4.120 0.000 0.000 0.246 82 V C 2.586 178.686 176.094 0.010 0.000 1.049 82 V CA 1.611 63.914 62.300 0.006 0.000 1.024 82 V CB -0.695 31.126 31.823 -0.003 0.000 0.648 82 V HN 0.381 nan 8.190 nan 0.000 0.447 83 R N 0.247 120.752 120.500 0.008 0.000 2.139 83 R HA -0.176 4.164 4.340 0.000 0.000 0.243 83 R C 2.284 178.598 176.300 0.023 0.000 1.145 83 R CA 1.580 57.688 56.100 0.014 0.000 0.976 83 R CB -0.489 29.821 30.300 0.016 0.000 0.866 83 R HN 0.578 nan 8.270 nan 0.000 0.449 84 A N -0.269 122.566 122.820 0.025 0.000 1.975 84 A HA -0.065 4.256 4.320 0.000 0.000 0.215 84 A C 1.997 179.599 177.584 0.031 0.000 1.170 84 A CA 1.496 53.553 52.037 0.033 0.000 0.656 84 A CB 0.000 19.020 19.000 0.032 0.000 0.821 84 A HN 0.452 nan 8.150 nan 0.000 0.449 85 T N -6.038 108.533 114.554 0.028 0.000 2.964 85 T HA 0.211 4.562 4.350 0.000 0.000 0.250 85 T C 0.443 175.161 174.700 0.029 0.000 0.982 85 T CA 1.002 63.122 62.100 0.033 0.000 0.959 85 T CB 0.163 69.057 68.868 0.043 0.000 1.141 85 T HN 0.263 nan 8.240 nan 0.000 0.494 86 D N 0.370 120.785 120.400 0.025 0.000 2.870 86 D HA -0.118 4.522 4.640 0.000 0.000 0.228 86 D C -0.648 175.673 176.300 0.035 0.000 1.147 86 D CA 0.381 54.395 54.000 0.023 0.000 0.757 86 D CB -1.777 39.033 40.800 0.016 0.000 1.091 86 D HN 0.592 nan 8.370 nan 0.000 0.429 87 L N -0.283 120.967 121.223 0.046 0.000 2.334 87 L HA 0.579 4.919 4.340 0.000 0.000 0.275 87 L C -1.857 175.058 176.870 0.075 0.000 1.036 87 L CA -2.096 52.784 54.840 0.067 0.000 0.807 87 L CB 1.407 43.516 42.059 0.083 0.000 1.231 87 L HN -0.155 nan 8.230 nan 0.000 0.438 88 P HA 0.074 nan 4.420 nan 0.000 0.267 88 P C -1.020 176.353 177.300 0.121 0.000 1.205 88 P CA -0.038 63.141 63.100 0.132 0.000 0.765 88 P CB 0.749 32.629 31.700 0.299 0.000 0.828 89 V N 5.156 125.074 119.914 0.008 0.000 2.487 89 V HA 0.264 4.384 4.120 0.000 0.000 0.298 89 V C -0.063 175.961 176.094 -0.116 0.000 1.028 89 V CA -0.803 61.494 62.300 -0.005 0.000 0.860 89 V CB 1.720 33.533 31.823 -0.017 0.000 0.991 89 V HN 0.362 nan 8.190 nan 0.000 0.427 90 L N 7.176 128.365 121.223 -0.055 0.000 2.265 90 L HA 0.608 4.949 4.340 0.000 0.000 0.288 90 L C -0.419 176.377 176.870 -0.123 0.000 1.058 90 L CA 0.405 55.198 54.840 -0.078 0.000 0.809 90 L CB 1.325 43.477 42.059 0.155 0.000 1.179 90 L HN 0.438 nan 8.230 nan 0.000 0.429 91 V N 4.577 124.401 119.914 -0.149 0.000 2.384 91 V HA 0.260 4.380 4.120 0.000 0.000 0.287 91 V C -0.397 175.605 176.094 -0.154 0.000 1.020 91 V CA -0.788 61.386 62.300 -0.210 0.000 0.850 91 V CB 1.429 33.171 31.823 -0.134 0.000 0.987 91 V HN 0.749 nan 8.190 nan 0.000 0.436 92 D N 4.841 125.095 120.400 -0.245 0.000 2.349 92 D HA 0.075 4.715 4.640 0.000 0.000 0.266 92 D C 0.791 177.070 176.300 -0.036 0.000 1.293 92 D CA -0.096 53.855 54.000 -0.082 0.000 0.926 92 D CB 0.670 41.436 40.800 -0.056 0.000 1.090 92 D HN 0.618 nan 8.370 nan 0.000 0.502 93 I N -0.337 120.204 120.570 -0.048 0.000 3.884 93 I HA 0.223 4.394 4.170 0.000 0.000 0.330 93 I C 0.257 176.074 176.117 -0.500 0.000 1.451 93 I CA -0.613 60.628 61.300 -0.098 0.000 1.165 93 I CB -0.076 37.940 38.000 0.026 0.000 1.097 93 I HN 0.092 nan 8.210 nan 0.000 0.404 94 D N 2.301 122.509 120.400 -0.321 0.000 3.927 94 D HA -0.318 4.322 4.640 0.000 0.000 0.142 94 D C 1.308 177.404 176.300 -0.340 0.000 0.830 94 D CA 3.057 56.851 54.000 -0.343 0.000 1.091 94 D CB -0.933 39.592 40.800 -0.458 0.000 0.495 94 D HN 0.563 nan 8.370 nan 0.000 0.489 95 T N -2.193 112.120 114.554 -0.402 0.000 3.134 95 T HA 0.498 4.848 4.350 0.000 0.000 0.260 95 T C 1.236 175.765 174.700 -0.286 0.000 1.027 95 T CA 1.058 62.989 62.100 -0.282 0.000 0.913 95 T CB 0.565 69.317 68.868 -0.192 0.000 1.046 95 T HN 1.275 nan 8.240 nan 0.000 0.553 96 G N 1.447 109.974 108.800 -0.455 0.000 2.159 96 G HA2 -0.174 3.786 3.960 0.000 0.000 0.227 96 G HA3 -0.174 3.786 3.960 0.000 0.000 0.227 96 G C 0.241 175.114 174.900 -0.045 0.000 0.986 96 G CA -0.439 44.524 45.100 -0.228 0.000 0.651 96 G HN 0.693 nan 8.290 nan 0.000 0.523 97 F N -1.381 118.555 119.950 -0.023 0.000 2.983 97 F HA 0.121 4.648 4.527 0.000 0.000 0.288 97 F C 1.550 177.341 175.800 -0.014 0.000 0.980 97 F CA 1.873 59.864 58.000 -0.015 0.000 0.965 97 F CB -1.433 37.558 39.000 -0.015 0.000 0.967 97 F HN 1.852 nan 8.300 nan 0.000 0.800 98 G N -1.056 107.786 108.800 0.070 0.000 2.255 98 G HA2 0.470 4.430 3.960 0.000 0.000 0.216 98 G HA3 0.470 4.430 3.960 0.000 0.000 0.216 98 G C 0.162 175.070 174.900 0.013 0.000 1.307 98 G CA -0.156 44.973 45.100 0.048 0.000 1.162 98 G HN 1.029 nan 8.290 nan 0.000 0.494 99 G N -1.542 107.268 108.800 0.016 0.000 2.531 99 G HA2 0.587 4.548 3.960 0.000 0.000 0.281 99 G HA3 0.587 4.548 3.960 0.000 0.000 0.281 99 G C 1.325 176.226 174.900 0.001 0.000 1.382 99 G CA 0.815 45.916 45.100 0.002 0.000 1.045 99 G HN 1.345 nan 8.290 nan 0.000 0.533 100 V N -0.176 119.736 119.914 -0.003 0.000 2.380 100 V HA -0.166 3.954 4.120 0.000 0.000 0.251 100 V C 2.883 178.979 176.094 0.003 0.000 1.063 100 V CA 1.838 64.135 62.300 -0.005 0.000 1.055 100 V CB -0.580 31.240 31.823 -0.005 0.000 0.657 100 V HN 0.480 nan 8.190 nan 0.000 0.455 101 L N -0.542 120.685 121.223 0.007 0.000 2.131 101 L HA -0.077 4.264 4.340 0.000 0.000 0.206 101 L C 2.396 179.277 176.870 0.019 0.000 1.087 101 L CA 1.169 56.015 54.840 0.010 0.000 0.767 101 L CB -0.748 41.317 42.059 0.009 0.000 0.917 101 L HN 0.352 nan 8.230 nan 0.000 0.441 102 N N 0.198 118.915 118.700 0.028 0.000 2.084 102 N HA -0.156 4.585 4.740 0.000 0.000 0.190 102 N C 1.935 177.484 175.510 0.065 0.000 1.030 102 N CA 1.372 54.453 53.050 0.052 0.000 0.849 102 N CB -0.411 38.119 38.487 0.072 0.000 1.012 102 N HN 0.101 nan 8.380 nan 0.000 0.423 103 V N 2.074 122.015 119.914 0.045 0.000 2.324 103 V HA -0.258 3.862 4.120 0.000 0.000 0.250 103 V C 2.514 178.625 176.094 0.029 0.000 1.060 103 V CA 1.913 64.233 62.300 0.034 0.000 1.042 103 V CB -0.963 30.857 31.823 -0.006 0.000 0.650 103 V HN 0.319 nan 8.190 nan 0.000 0.450 104 A N 0.250 123.081 122.820 0.018 0.000 1.902 104 A HA -0.265 4.056 4.320 0.000 0.000 0.217 104 A C 2.371 179.964 177.584 0.015 0.000 1.181 104 A CA 2.150 54.195 52.037 0.012 0.000 0.623 104 A CB -0.506 18.498 19.000 0.007 0.000 0.818 104 A HN 0.577 nan 8.150 nan 0.000 0.443 105 R N -0.977 119.535 120.500 0.020 0.000 2.093 105 R HA -0.057 4.283 4.340 0.000 0.000 0.224 105 R C 1.978 178.286 176.300 0.015 0.000 1.101 105 R CA 1.890 57.997 56.100 0.012 0.000 0.979 105 R CB -0.813 29.491 30.300 0.007 0.000 0.877 105 R HN 0.354 nan 8.270 nan 0.000 0.441 106 T N 0.592 115.173 114.554 0.046 0.000 2.759 106 T HA -0.150 4.200 4.350 0.000 0.000 0.269 106 T C 1.782 176.506 174.700 0.040 0.000 1.042 106 T CA 1.504 63.645 62.100 0.069 0.000 1.140 106 T CB -0.335 68.657 68.868 0.206 0.000 0.864 106 T HN 0.501 nan 8.240 nan 0.000 0.455 107 A N 0.708 123.546 122.820 0.030 0.000 1.930 107 A HA -0.011 4.309 4.320 0.000 0.000 0.217 107 A C 2.561 180.147 177.584 0.002 0.000 1.175 107 A CA 1.219 53.264 52.037 0.013 0.000 0.627 107 A CB -0.787 18.217 19.000 0.008 0.000 0.815 107 A HN 0.376 nan 8.150 nan 0.000 0.443 108 V N 0.353 120.267 119.914 0.001 0.000 2.307 108 V HA -0.153 3.967 4.120 0.000 0.000 0.245 108 V C 1.345 177.431 176.094 -0.013 0.000 1.045 108 V CA 1.293 63.590 62.300 -0.005 0.000 1.024 108 V CB -0.857 30.963 31.823 -0.005 0.000 0.651 108 V HN 0.579 nan 8.190 nan 0.000 0.449 112 E N 1.350 121.540 120.200 -0.017 0.000 2.110 112 E HA -0.109 4.241 4.350 0.000 0.000 0.193 112 E C 1.968 178.556 176.600 -0.021 0.000 0.988 112 E CA 1.436 57.825 56.400 -0.018 0.000 0.804 112 E CB -0.096 29.592 29.700 -0.020 0.000 0.745 112 E HN 0.619 nan 8.360 nan 0.000 0.458 113 A N 0.832 123.635 122.820 -0.029 0.000 2.239 113 A HA -0.084 4.236 4.320 0.000 0.000 0.209 113 A C 0.519 178.087 177.584 -0.027 0.000 1.171 113 A CA 0.498 52.516 52.037 -0.032 0.000 0.768 113 A CB -0.335 18.637 19.000 -0.047 0.000 0.790 113 A HN 0.203 nan 8.150 nan 0.000 0.478 114 K N -1.597 118.790 120.400 -0.022 0.000 3.129 114 K HA -0.120 4.200 4.320 0.000 0.000 0.273 114 K C -0.321 176.263 176.600 -0.027 0.000 1.123 114 K CA 0.520 56.797 56.287 -0.017 0.000 0.800 114 K CB -2.458 30.036 32.500 -0.009 0.000 1.238 114 K HN 0.257 nan 8.250 nan 0.000 0.492 115 V N 0.613 120.503 119.914 -0.040 0.000 2.673 115 V HA 0.050 4.170 4.120 0.000 0.000 0.303 115 V C 1.826 177.876 176.094 -0.074 0.000 1.046 115 V CA 1.003 63.266 62.300 -0.062 0.000 1.126 115 V CB 1.273 33.054 31.823 -0.069 0.000 0.934 115 V HN 0.516 nan 8.190 nan 0.000 0.487 116 A N 3.938 126.686 122.820 -0.120 0.000 1.935 116 A HA 0.597 4.917 4.320 0.000 0.000 0.214 116 A C 1.020 178.448 177.584 -0.260 0.000 1.178 116 A CA 1.151 53.089 52.037 -0.164 0.000 0.640 116 A CB 0.016 18.910 19.000 -0.177 0.000 0.825 116 A HN 1.272 nan 8.150 nan 0.000 0.447 117 A N -1.376 121.236 122.820 -0.346 0.000 2.609 117 A HA 0.617 4.937 4.320 0.000 0.000 0.291 117 A C -0.832 176.667 177.584 -0.142 0.000 1.096 117 A CA 0.080 51.957 52.037 -0.267 0.000 0.684 117 A CB 0.963 19.624 19.000 -0.564 0.000 1.282 117 A HN 1.309 nan 8.150 nan 0.000 0.412 118 V N -1.444 118.443 119.914 -0.045 0.000 2.876 118 V HA 0.813 4.933 4.120 0.000 0.000 0.312 118 V C -0.608 175.506 176.094 0.032 0.000 1.085 118 V CA -0.649 61.641 62.300 -0.016 0.000 0.945 118 V CB 1.607 33.421 31.823 -0.015 0.000 1.017 118 V HN 1.093 nan 8.190 nan 0.000 0.428 119 Q N 3.090 122.920 119.800 0.050 0.000 2.322 119 Q HA 0.705 5.045 4.340 0.000 0.000 0.265 119 Q C -1.754 174.247 176.000 0.003 0.000 0.985 119 Q CA -0.622 55.233 55.803 0.088 0.000 0.849 119 Q CB 2.317 31.185 28.738 0.217 0.000 1.274 119 Q HN 0.977 nan 8.270 nan 0.000 0.449 120 I N 3.315 123.863 120.570 -0.036 0.000 2.608 120 I HA 0.417 4.588 4.170 0.000 0.000 0.295 120 I C -1.020 175.012 176.117 -0.142 0.000 1.049 120 I CA -0.579 60.653 61.300 -0.113 0.000 1.063 120 I CB 1.885 39.807 38.000 -0.130 0.000 1.248 120 I HN 0.828 nan 8.210 nan 0.000 0.424 121 E N 4.455 124.552 120.200 -0.171 0.000 2.299 121 E HA 0.274 4.624 4.350 0.000 0.000 0.265 121 E C -1.065 175.431 176.600 -0.173 0.000 0.911 121 E CA -0.648 55.647 56.400 -0.174 0.000 0.789 121 E CB 1.796 31.394 29.700 -0.170 0.000 1.246 121 E HN 0.624 nan 8.360 nan 0.000 0.427 122 D N 0.896 121.217 120.400 -0.132 0.000 2.328 122 D HA -0.053 4.587 4.640 0.000 0.000 0.226 122 D C 0.124 176.398 176.300 -0.044 0.000 1.066 122 D CA -0.027 53.926 54.000 -0.080 0.000 0.861 122 D CB 0.129 40.955 40.800 0.044 0.000 0.912 122 D HN 0.249 nan 8.370 nan 0.000 0.521 123 Q N 0.386 120.147 119.800 -0.065 0.000 2.428 123 Q HA 0.015 4.355 4.340 0.000 0.000 0.276 123 Q C 0.044 176.017 176.000 -0.046 0.000 1.059 123 Q CA 0.455 56.228 55.803 -0.049 0.000 0.923 123 Q CB 0.903 29.603 28.738 -0.063 0.000 1.283 123 Q HN 0.333 nan 8.270 nan 0.000 0.447 124 Q N 2.391 122.174 119.800 -0.027 0.000 2.307 124 Q HA 0.491 4.831 4.340 0.000 0.000 0.262 124 Q C -1.478 174.509 176.000 -0.021 0.000 0.961 124 Q CA -0.366 55.424 55.803 -0.022 0.000 0.882 124 Q CB 0.771 29.506 28.738 -0.005 0.000 1.264 124 Q HN 0.532 nan 8.270 nan 0.000 0.446 125 L N 4.849 126.055 121.223 -0.028 0.000 2.434 125 L HA 0.561 4.901 4.340 0.000 0.000 0.260 125 L C -2.006 174.856 176.870 -0.014 0.000 0.983 125 L CA -1.468 53.358 54.840 -0.022 0.000 0.820 125 L CB 2.380 44.416 42.059 -0.039 0.000 1.361 125 L HN 0.658 nan 8.230 nan 0.000 0.410 126 P HA 0.308 nan 4.420 nan 0.000 0.289 126 P C -1.489 175.811 177.300 -0.001 0.000 1.299 126 P CA -0.656 62.444 63.100 0.000 0.000 0.766 126 P CB 0.536 32.240 31.700 0.006 0.000 1.226 127 K N 0.305 120.706 120.400 0.002 0.000 2.144 127 K HA 0.223 4.543 4.320 0.000 0.000 0.270 127 K C 0.346 176.938 176.600 -0.014 0.000 1.005 127 K CA -0.683 55.608 56.287 0.006 0.000 0.932 127 K CB 0.950 33.461 32.500 0.018 0.000 1.021 127 K HN 0.430 nan 8.250 nan 0.000 0.462 128 K N 1.378 121.765 120.400 -0.021 0.000 2.489 128 K HA -0.074 4.247 4.320 0.000 0.000 0.278 128 K C -0.142 176.361 176.600 -0.161 0.000 1.000 128 K CA -0.178 56.060 56.287 -0.083 0.000 1.012 128 K CB 0.393 32.841 32.500 -0.085 0.000 0.903 128 K HN 0.610 nan 8.250 nan 0.000 0.485 129 C N 3.997 123.205 119.300 -0.154 0.000 2.431 129 C HA 0.072 4.533 4.460 0.000 0.000 0.397 129 C C 1.738 176.559 174.990 -0.281 0.000 1.436 129 C CA 1.803 60.727 59.018 -0.156 0.000 1.596 129 C CB -1.589 26.082 27.740 -0.114 0.000 2.550 129 C HN 1.095 nan 8.230 nan 0.000 0.596 130 G N 3.646 112.348 108.800 -0.163 0.000 2.640 130 G HA2 -0.258 3.703 3.960 0.000 0.000 0.226 130 G HA3 -0.258 3.703 3.960 0.000 0.000 0.226 130 G C 0.133 175.043 174.900 0.017 0.000 1.222 130 G CA 0.677 45.709 45.100 -0.114 0.000 0.729 130 G HN 1.004 nan 8.290 nan 0.000 0.516 131 H N 0.461 119.534 119.070 0.005 0.000 2.452 131 H HA 0.603 5.160 4.556 0.000 0.000 0.240 131 H C 1.404 176.735 175.328 0.005 0.000 1.498 131 H CA -0.551 55.499 56.048 0.005 0.000 1.142 131 H CB 0.765 30.530 29.762 0.004 0.000 1.599 131 H HN 0.218 nan 8.280 nan 0.000 0.527 132 L N 0.693 121.956 121.223 0.067 0.000 2.551 132 L HA -0.016 4.324 4.340 0.000 0.000 0.228 132 L C 1.171 178.069 176.870 0.046 0.000 1.153 132 L CA 0.888 55.750 54.840 0.037 0.000 0.851 132 L CB -0.043 42.027 42.059 0.018 0.000 0.959 132 L HN 0.474 nan 8.230 nan 0.000 0.451 133 N N 0.189 118.926 118.700 0.063 0.000 2.575 133 N HA 0.134 4.875 4.740 0.000 0.000 0.275 133 N C 0.330 175.869 175.510 0.048 0.000 1.202 133 N CA 0.289 53.367 53.050 0.047 0.000 0.945 133 N CB 0.016 38.528 38.487 0.041 0.000 1.247 133 N HN 0.284 nan 8.380 nan 0.000 0.510 134 G N 0.255 109.088 108.800 0.056 0.000 2.606 134 G HA2 0.166 4.126 3.960 0.000 0.000 0.252 134 G HA3 0.166 4.126 3.960 0.000 0.000 0.252 134 G C 0.693 175.609 174.900 0.027 0.000 1.206 134 G CA -0.231 44.899 45.100 0.051 0.000 0.861 134 G HN 0.474 nan 8.290 nan 0.000 0.561 135 K N -0.922 119.491 120.400 0.021 0.000 2.554 135 K HA 0.196 4.516 4.320 0.000 0.000 0.211 135 K C 0.538 177.145 176.600 0.011 0.000 1.226 135 K CA -0.493 55.801 56.287 0.012 0.000 1.025 135 K CB 0.309 32.815 32.500 0.010 0.000 1.021 135 K HN 0.493 nan 8.250 nan 0.000 0.600 136 K N 1.765 122.175 120.400 0.016 0.000 2.319 136 K HA 0.262 4.582 4.320 0.000 0.000 0.265 136 K C -0.572 176.035 176.600 0.012 0.000 1.000 136 K CA -0.472 55.825 56.287 0.016 0.000 0.943 136 K CB 0.713 33.226 32.500 0.022 0.000 0.950 136 K HN 0.079 nan 8.250 nan 0.000 0.485 137 L N 1.935 123.167 121.223 0.016 0.000 2.303 137 L HA 0.496 4.836 4.340 0.000 0.000 0.266 137 L C -0.006 176.875 176.870 0.019 0.000 1.011 137 L CA -1.702 53.147 54.840 0.016 0.000 0.818 137 L CB 1.661 43.738 42.059 0.031 0.000 1.326 137 L HN 0.674 nan 8.230 nan 0.000 0.435 138 V N -2.522 117.402 119.914 0.016 0.000 3.083 138 V HA 0.435 4.555 4.120 0.000 0.000 0.306 138 V C 0.581 176.700 176.094 0.042 0.000 1.077 138 V CA -0.563 61.748 62.300 0.018 0.000 1.073 138 V CB 0.999 32.821 31.823 -0.001 0.000 1.081 138 V HN 0.920 nan 8.190 nan 0.000 0.474 139 T N 0.075 114.652 114.554 0.039 0.000 2.855 139 T HA 0.075 4.426 4.350 0.000 0.000 0.322 139 T C 1.176 175.932 174.700 0.094 0.000 1.088 139 T CA 0.625 62.757 62.100 0.053 0.000 1.104 139 T CB 0.170 69.061 68.868 0.039 0.000 0.996 139 T HN 0.893 nan 8.240 nan 0.000 0.549 140 T N 0.490 115.111 114.554 0.112 0.000 2.684 140 T HA -0.151 4.199 4.350 0.000 0.000 0.267 140 T C 1.775 176.593 174.700 0.196 0.000 1.036 140 T CA 1.729 63.947 62.100 0.197 0.000 1.148 140 T CB -0.486 68.434 68.868 0.086 0.000 0.863 140 T HN 0.891 nan 8.240 nan 0.000 0.436 141 E N 0.992 121.254 120.200 0.102 0.000 2.118 141 E HA -0.245 4.106 4.350 0.000 0.000 0.195 141 E C 2.126 178.756 176.600 0.051 0.000 0.992 141 E CA 1.354 57.797 56.400 0.071 0.000 0.804 141 E CB -0.104 29.621 29.700 0.042 0.000 0.741 141 E HN 0.599 nan 8.360 nan 0.000 0.458 142 E N -0.121 120.104 120.200 0.042 0.000 2.058 142 E HA -0.207 4.143 4.350 0.000 0.000 0.194 142 E C 2.110 178.696 176.600 -0.024 0.000 0.997 142 E CA 1.185 57.591 56.400 0.009 0.000 0.801 142 E CB -0.058 29.646 29.700 0.007 0.000 0.746 142 E HN 0.270 nan 8.360 nan 0.000 0.450 143 L N -0.097 121.099 121.223 -0.044 0.000 2.156 143 L HA -0.080 4.261 4.340 0.000 0.000 0.208 143 L C 2.109 178.897 176.870 -0.137 0.000 1.095 143 L CA 0.982 55.715 54.840 -0.178 0.000 0.770 143 L CB -0.182 41.598 42.059 -0.465 0.000 0.914 143 L HN 0.003 nan 8.230 nan 0.000 0.439 144 V N -0.199 119.714 119.914 -0.001 0.000 2.282 144 V HA -0.384 3.736 4.120 0.000 0.000 0.249 144 V C 2.553 178.650 176.094 0.007 0.000 1.057 144 V CA 2.278 64.610 62.300 0.052 0.000 1.032 144 V CB -0.583 31.304 31.823 0.106 0.000 0.645 144 V HN 0.583 nan 8.190 nan 0.000 0.447 145 Q N -0.701 119.099 119.800 -0.001 0.000 2.119 145 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 145 Q C 2.364 178.350 176.000 -0.023 0.000 0.972 145 Q CA 1.324 57.123 55.803 -0.007 0.000 0.847 145 Q CB -0.200 28.536 28.738 -0.004 0.000 0.903 145 Q HN 0.593 nan 8.270 nan 0.000 0.433 146 K N 0.555 120.929 120.400 -0.044 0.000 2.057 146 K HA -0.133 4.188 4.320 0.000 0.000 0.207 146 K C 2.031 178.597 176.600 -0.058 0.000 1.049 146 K CA 1.122 57.375 56.287 -0.056 0.000 0.931 146 K CB -0.130 32.318 32.500 -0.086 0.000 0.714 146 K HN 0.225 nan 8.250 nan 0.000 0.440 147 I N 1.236 121.764 120.570 -0.070 0.000 2.226 147 I HA -0.290 3.880 4.170 0.000 0.000 0.245 147 I C 2.082 178.181 176.117 -0.030 0.000 1.100 147 I CA 1.374 62.639 61.300 -0.058 0.000 1.374 147 I CB -0.169 37.796 38.000 -0.058 0.000 1.057 147 I HN 0.122 nan 8.210 nan 0.000 0.413 148 K N 0.918 121.307 120.400 -0.018 0.000 2.097 148 K HA -0.118 4.202 4.320 0.000 0.000 0.206 148 K C 2.273 178.868 176.600 -0.009 0.000 1.049 148 K CA 1.387 57.669 56.287 -0.008 0.000 0.933 148 K CB -0.279 32.220 32.500 -0.001 0.000 0.717 148 K HN 0.300 nan 8.250 nan 0.000 0.442 149 A N 1.523 124.335 122.820 -0.013 0.000 1.883 149 A HA -0.189 4.132 4.320 0.000 0.000 0.217 149 A C 2.119 179.697 177.584 -0.009 0.000 1.186 149 A CA 1.422 53.453 52.037 -0.010 0.000 0.624 149 A CB -0.641 18.353 19.000 -0.011 0.000 0.822 149 A HN 0.171 nan 8.150 nan 0.000 0.444 150 I N -0.665 119.896 120.570 -0.015 0.000 2.090 150 I HA -0.261 3.910 4.170 0.000 0.000 0.236 150 I C 2.342 178.453 176.117 -0.009 0.000 1.064 150 I CA 1.429 62.721 61.300 -0.013 0.000 1.324 150 I CB -0.358 37.629 38.000 -0.022 0.000 1.044 150 I HN 0.127 nan 8.210 nan 0.000 0.399 151 K N 0.513 120.906 120.400 -0.012 0.000 2.189 151 K HA -0.279 4.041 4.320 0.000 0.000 0.207 151 K C 1.871 178.470 176.600 -0.002 0.000 1.046 151 K CA 1.617 57.900 56.287 -0.007 0.000 0.928 151 K CB -0.525 31.970 32.500 -0.008 0.000 0.720 151 K HN 0.323 nan 8.250 nan 0.000 0.458 152 E N 0.409 120.608 120.200 -0.002 0.000 2.016 152 E HA -0.070 4.280 4.350 0.000 0.000 0.190 152 E C 1.886 178.487 176.600 0.001 0.000 0.985 152 E CA 1.162 57.562 56.400 0.000 0.000 0.802 152 E CB -0.099 29.600 29.700 -0.000 0.000 0.762 152 E HN 0.008 nan 8.360 nan 0.000 0.448 153 V N -0.194 119.720 119.914 0.000 0.000 2.788 153 V HA 0.231 4.351 4.120 0.000 0.000 0.251 153 V C 0.856 176.952 176.094 0.002 0.000 1.068 153 V CA 1.072 63.373 62.300 0.001 0.000 1.090 153 V CB 0.074 31.898 31.823 0.001 0.000 0.710 153 V HN 0.352 nan 8.190 nan 0.000 0.467 154 A N 0.078 122.900 122.820 0.002 0.000 3.266 154 A HA 0.612 4.933 4.320 0.000 0.000 0.310 154 A C -2.187 175.402 177.584 0.008 0.000 1.066 154 A CA -0.746 51.294 52.037 0.005 0.000 0.839 154 A CB 0.521 19.523 19.000 0.003 0.000 1.192 154 A HN 0.259 nan 8.150 nan 0.000 0.496 155 P HA -0.041 nan 4.420 nan 0.000 0.242 155 P C 1.201 178.518 177.300 0.027 0.000 1.197 155 P CA 1.220 64.329 63.100 0.015 0.000 0.765 155 P CB 0.244 31.953 31.700 0.014 0.000 0.936 156 S N -1.990 113.727 115.700 0.028 0.000 2.593 156 S HA 0.122 4.592 4.470 0.000 0.000 0.217 156 S C 0.556 175.188 174.600 0.053 0.000 0.966 156 S CA -0.122 58.102 58.200 0.040 0.000 0.914 156 S CB -0.527 62.690 63.200 0.029 0.000 0.776 156 S HN -0.031 nan 8.310 nan 0.000 0.523 157 L N 2.447 123.695 121.223 0.042 0.000 2.264 157 L HA 0.460 4.800 4.340 0.000 0.000 0.289 157 L C -0.621 176.296 176.870 0.078 0.000 1.044 157 L CA -1.215 53.651 54.840 0.044 0.000 0.807 157 L CB 0.484 42.551 42.059 0.013 0.000 1.192 157 L HN 0.325 nan 8.230 nan 0.000 0.425 158 Y N 5.326 125.607 120.300 -0.030 0.000 2.465 158 Y HA 0.383 4.934 4.550 0.001 0.000 0.331 158 Y C -0.069 175.824 175.900 -0.011 0.000 1.102 158 Y CA 0.088 58.193 58.100 0.007 0.000 1.358 158 Y CB 0.413 38.895 38.460 0.037 0.000 1.213 158 Y HN 0.448 nan 8.280 nan 0.000 0.525 159 I N 7.143 127.588 120.570 -0.209 0.000 2.339 159 I HA 0.277 4.447 4.170 0.000 0.000 0.290 159 I C -1.003 175.066 176.117 -0.081 0.000 0.994 159 I CA -0.936 60.305 61.300 -0.098 0.000 1.191 159 I CB 1.349 39.294 38.000 -0.092 0.000 1.343 159 I HN 0.256 nan 8.210 nan 0.000 0.458 160 V N 5.767 125.723 119.914 0.070 0.000 2.398 160 V HA 0.584 4.705 4.120 0.000 0.000 0.286 160 V C 0.367 176.527 176.094 0.110 0.000 1.026 160 V CA -0.523 61.864 62.300 0.145 0.000 0.868 160 V CB 1.504 33.486 31.823 0.266 0.000 0.982 160 V HN 0.828 nan 8.190 nan 0.000 0.443 161 A N 5.696 128.586 122.820 0.117 0.000 2.276 161 A HA 0.703 5.023 4.320 0.000 0.000 0.316 161 A C -0.010 177.655 177.584 0.134 0.000 1.229 161 A CA -0.634 51.447 52.037 0.073 0.000 0.851 161 A CB 0.594 19.630 19.000 0.060 0.000 1.165 161 A HN 0.807 nan 8.150 nan 0.000 0.513 162 R N 1.598 122.107 120.500 0.015 0.000 2.368 162 R HA 0.544 4.884 4.340 0.000 0.000 0.302 162 R C -0.935 175.330 176.300 -0.057 0.000 1.002 162 R CA 0.016 56.049 56.100 -0.113 0.000 0.929 162 R CB 1.166 31.219 30.300 -0.411 0.000 1.073 162 R HN 0.662 nan 8.270 nan 0.000 0.464 163 T N 1.854 116.398 114.554 -0.016 0.000 2.848 163 T HA 0.233 4.583 4.350 0.000 0.000 0.285 163 T C -0.707 173.977 174.700 -0.027 0.000 0.995 163 T CA -0.672 61.472 62.100 0.074 0.000 0.970 163 T CB 1.203 70.214 68.868 0.238 0.000 0.976 163 T HN 0.635 nan 8.240 nan 0.000 0.441 164 D N 3.308 123.692 120.400 -0.026 0.000 2.427 164 D HA 0.371 5.011 4.640 0.000 0.000 0.224 164 D C 1.601 177.907 176.300 0.010 0.000 1.157 164 D CA 0.003 53.982 54.000 -0.035 0.000 0.828 164 D CB 0.334 41.103 40.800 -0.051 0.000 0.974 164 D HN 0.596 nan 8.370 nan 0.000 0.498 165 A N 0.336 123.181 122.820 0.040 0.000 2.066 165 A HA -0.104 4.216 4.320 0.000 0.000 0.218 165 A C 2.127 179.742 177.584 0.052 0.000 1.157 165 A CA 0.762 52.830 52.037 0.052 0.000 0.670 165 A CB -0.083 18.959 19.000 0.069 0.000 0.804 165 A HN 0.076 nan 8.150 nan 0.000 0.453 166 R N 0.530 121.062 120.500 0.053 0.000 2.082 166 R HA -0.100 4.240 4.340 0.000 0.000 0.234 166 R C 1.973 178.298 176.300 0.042 0.000 1.136 166 R CA 2.242 58.375 56.100 0.056 0.000 0.935 166 R CB -1.330 28.998 30.300 0.048 0.000 0.842 166 R HN 0.319 nan 8.270 nan 0.000 0.430 167 G N -1.228 107.591 108.800 0.032 0.000 2.848 167 G HA2 -0.014 3.946 3.960 0.000 0.000 0.208 167 G HA3 -0.014 3.946 3.960 0.000 0.000 0.208 167 G C 0.961 175.874 174.900 0.022 0.000 1.152 167 G CA 0.620 45.736 45.100 0.027 0.000 0.789 167 G HN 0.316 nan 8.290 nan 0.000 0.531 168 V N -1.628 118.300 119.914 0.023 0.000 3.480 168 V HA 0.349 4.470 4.120 0.000 0.000 0.263 168 V C 1.498 177.605 176.094 0.021 0.000 1.442 168 V CA 0.830 63.142 62.300 0.019 0.000 1.053 168 V CB 0.604 32.437 31.823 0.016 0.000 0.846 168 V HN 0.310 nan 8.190 nan 0.000 0.440 169 E N -0.073 120.143 120.200 0.027 0.000 2.467 169 E HA 0.512 4.863 4.350 0.000 0.000 0.213 169 E C 0.645 177.263 176.600 0.029 0.000 0.823 169 E CA 0.576 56.992 56.400 0.026 0.000 1.233 169 E CB 1.760 31.476 29.700 0.027 0.000 1.233 169 E HN 0.637 nan 8.360 nan 0.000 0.585 170 G N 0.804 109.627 108.800 0.038 0.000 2.459 170 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 170 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 170 G C -0.120 174.820 174.900 0.066 0.000 1.303 170 G CA -0.437 44.689 45.100 0.044 0.000 0.907 170 G HN 0.026 nan 8.290 nan 0.000 0.632 171 L N 0.368 121.636 121.223 0.076 0.000 1.955 171 L HA 0.053 4.394 4.340 0.000 0.000 0.213 171 L C 2.442 179.384 176.870 0.121 0.000 1.072 171 L CA 3.106 58.018 54.840 0.120 0.000 0.755 171 L CB -0.774 41.349 42.059 0.107 0.000 0.888 171 L HN 0.677 nan 8.230 nan 0.000 0.432 172 D N -0.752 119.687 120.400 0.065 0.000 2.221 172 D HA -0.202 4.438 4.640 0.000 0.000 0.204 172 D C 2.119 178.430 176.300 0.018 0.000 0.982 172 D CA 1.074 55.091 54.000 0.029 0.000 0.857 172 D CB 0.141 40.946 40.800 0.008 0.000 0.934 172 D HN 0.452 nan 8.370 nan 0.000 0.475 173 E N 0.496 120.715 120.200 0.031 0.000 2.051 173 E HA -0.115 4.235 4.350 0.000 0.000 0.192 173 E C 2.044 178.662 176.600 0.029 0.000 0.991 173 E CA 1.281 57.693 56.400 0.020 0.000 0.799 173 E CB -0.142 29.575 29.700 0.028 0.000 0.748 173 E HN 0.201 nan 8.360 nan 0.000 0.449 174 A N 0.468 123.344 122.820 0.094 0.000 1.902 174 A HA -0.187 4.133 4.320 0.000 0.000 0.217 174 A C 2.245 179.931 177.584 0.170 0.000 1.181 174 A CA 1.388 53.527 52.037 0.170 0.000 0.623 174 A CB -0.716 18.448 19.000 0.274 0.000 0.818 174 A HN 0.292 nan 8.150 nan 0.000 0.443 175 I N -0.448 120.180 120.570 0.097 0.000 2.208 175 I HA -0.241 3.929 4.170 0.000 0.000 0.245 175 I C 2.569 178.578 176.117 -0.180 0.000 1.097 175 I CA 1.308 62.495 61.300 -0.188 0.000 1.363 175 I CB -0.329 37.534 38.000 -0.228 0.000 1.051 175 I HN 0.353 nan 8.210 nan 0.000 0.413 176 E N 0.809 120.939 120.200 -0.116 0.000 2.017 176 E HA -0.191 4.159 4.350 0.000 0.000 0.193 176 E C 2.283 178.760 176.600 -0.206 0.000 0.997 176 E CA 1.143 57.464 56.400 -0.132 0.000 0.804 176 E CB -0.301 29.347 29.700 -0.087 0.000 0.757 176 E HN 0.447 nan 8.360 nan 0.000 0.448 177 R N 0.572 120.931 120.500 -0.235 0.000 2.112 177 R HA -0.196 4.145 4.340 0.000 0.000 0.242 177 R C 2.429 178.244 176.300 -0.808 0.000 1.137 177 R CA 1.598 57.389 56.100 -0.515 0.000 0.944 177 R CB -0.580 29.492 30.300 -0.380 0.000 0.857 177 R HN 0.154 nan 8.270 nan 0.000 0.435 178 A N 1.772 124.349 122.820 -0.404 0.000 1.884 178 A HA -0.250 4.070 4.320 0.000 0.000 0.219 178 A C 1.819 179.291 177.584 -0.188 0.000 1.197 178 A CA 1.999 53.916 52.037 -0.199 0.000 0.637 178 A CB -0.691 18.337 19.000 0.047 0.000 0.827 178 A HN 0.327 nan 8.150 nan 0.000 0.450 179 N N 0.061 118.642 118.700 -0.198 0.000 2.364 179 N HA -0.058 4.682 4.740 0.000 0.000 0.183 179 N C 1.765 177.213 175.510 -0.103 0.000 1.022 179 N CA 1.314 54.283 53.050 -0.134 0.000 0.883 179 N CB -0.499 37.905 38.487 -0.138 0.000 0.965 179 N HN 0.532 nan 8.380 nan 0.000 0.438 180 A N 0.543 123.262 122.820 -0.169 0.000 1.854 180 A HA -0.114 4.207 4.320 0.000 0.000 0.214 180 A C 1.671 179.293 177.584 0.063 0.000 1.192 180 A CA 0.880 52.865 52.037 -0.086 0.000 0.611 180 A CB -0.856 18.064 19.000 -0.133 0.000 0.832 180 A HN 0.192 nan 8.150 nan 0.000 0.442 181 Y N 0.168 120.470 120.300 0.003 0.000 2.256 181 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 181 Y C 2.580 178.477 175.900 -0.005 0.000 1.155 181 Y CA 0.504 58.606 58.100 0.003 0.000 1.203 181 Y CB -1.363 37.108 38.460 0.018 0.000 0.980 181 Y HN 0.091 nan 8.280 nan 0.000 0.530 182 V N 0.923 120.917 119.914 0.133 0.000 2.270 182 V HA -0.295 3.825 4.120 0.000 0.000 0.245 182 V C 2.371 178.486 176.094 0.035 0.000 1.043 182 V CA 2.336 64.673 62.300 0.061 0.000 1.014 182 V CB -0.710 31.126 31.823 0.023 0.000 0.645 182 V HN 0.447 nan 8.190 nan 0.000 0.447 183 K N 1.383 121.798 120.400 0.025 0.000 2.280 183 K HA -0.069 4.251 4.320 0.000 0.000 0.202 183 K C 1.850 178.465 176.600 0.025 0.000 1.047 183 K CA 1.694 57.990 56.287 0.015 0.000 0.942 183 K CB -0.353 32.149 32.500 0.004 0.000 0.739 183 K HN 0.365 nan 8.250 nan 0.000 0.457 184 A N 0.352 123.201 122.820 0.048 0.000 2.119 184 A HA 0.242 4.563 4.320 0.000 0.000 0.216 184 A C 1.767 179.364 177.584 0.022 0.000 1.152 184 A CA 0.898 52.961 52.037 0.044 0.000 0.708 184 A CB -0.242 18.803 19.000 0.075 0.000 0.805 184 A HN 0.647 nan 8.150 nan 0.000 0.460 185 G N -2.731 106.079 108.800 0.016 0.000 2.613 185 G HA2 0.283 4.243 3.960 0.000 0.000 0.199 185 G HA3 0.283 4.243 3.960 0.000 0.000 0.199 185 G C 0.370 175.249 174.900 -0.034 0.000 0.991 185 G CA 0.002 45.096 45.100 -0.010 0.000 0.756 185 G HN 1.259 nan 8.290 nan 0.000 0.515 186 A N 0.776 123.590 122.820 -0.010 0.000 2.511 186 A HA 0.500 4.821 4.320 0.000 0.000 0.242 186 A C 1.014 178.548 177.584 -0.084 0.000 1.069 186 A CA 0.963 52.979 52.037 -0.035 0.000 0.763 186 A CB 0.262 19.290 19.000 0.047 0.000 1.001 186 A HN 0.200 nan 8.150 nan 0.000 0.498 187 D N 0.592 120.858 120.400 -0.225 0.000 2.346 187 D HA 0.337 4.978 4.640 0.000 0.000 0.206 187 D C 0.537 176.750 176.300 -0.145 0.000 1.001 187 D CA 1.460 55.264 54.000 -0.327 0.000 0.871 187 D CB 0.393 40.615 40.800 -0.963 0.000 0.943 187 D HN 0.712 nan 8.370 nan 0.000 0.518 188 A N 0.406 123.203 122.820 -0.038 0.000 2.612 188 A HA 0.562 4.883 4.320 0.000 0.000 0.293 188 A C -1.655 176.032 177.584 0.171 0.000 1.075 188 A CA -0.594 51.519 52.037 0.126 0.000 0.680 188 A CB 1.626 20.788 19.000 0.270 0.000 1.279 188 A HN -0.065 nan 8.150 nan 0.000 0.411 189 I N 1.236 121.938 120.570 0.220 0.000 2.465 189 I HA 0.397 4.567 4.170 0.000 0.000 0.291 189 I C -1.249 175.062 176.117 0.324 0.000 1.014 189 I CA -0.434 61.036 61.300 0.285 0.000 1.093 189 I CB 1.555 39.763 38.000 0.347 0.000 1.267 189 I HN 0.638 nan 8.210 nan 0.000 0.431 190 F N 9.469 129.491 119.950 0.119 0.000 2.293 190 F HA 0.573 5.100 4.527 0.000 0.000 0.370 190 F C -2.440 173.363 175.800 0.005 0.000 1.090 190 F CA -3.494 54.532 58.000 0.044 0.000 1.133 190 F CB 0.789 39.803 39.000 0.024 0.000 1.360 190 F HN 0.140 nan 8.300 nan 0.000 0.489 191 P HA 0.144 nan 4.420 nan 0.000 0.274 191 P C -0.655 176.716 177.300 0.120 0.000 1.504 191 P CA -0.206 62.893 63.100 -0.001 0.000 1.011 191 P CB 0.649 31.983 31.700 -0.610 0.000 1.366 192 E N 4.298 124.537 120.200 0.064 0.000 2.415 192 E HA 0.291 4.642 4.350 0.000 0.000 0.263 192 E C 0.342 176.983 176.600 0.067 0.000 0.995 192 E CA 0.059 56.509 56.400 0.084 0.000 0.915 192 E CB -0.312 29.317 29.700 -0.118 0.000 0.951 192 E HN 0.555 nan 8.360 nan 0.000 0.449 193 A N 4.487 127.371 122.820 0.107 0.000 2.610 193 A HA -0.203 4.118 4.320 0.000 0.000 0.299 193 A C 0.012 177.670 177.584 0.123 0.000 1.487 193 A CA 0.734 52.834 52.037 0.105 0.000 0.743 193 A CB -2.180 16.860 19.000 0.067 0.000 1.070 193 A HN 0.566 nan 8.150 nan 0.000 0.439 194 L N -0.884 120.457 121.223 0.197 0.000 2.467 194 L HA 0.123 4.463 4.340 0.000 0.000 0.270 194 L C 1.636 178.661 176.870 0.257 0.000 1.205 194 L CA 0.296 55.290 54.840 0.256 0.000 0.828 194 L CB 0.445 42.781 42.059 0.462 0.000 1.101 194 L HN 0.673 nan 8.230 nan 0.000 0.479 195 Q N 0.744 120.585 119.800 0.069 0.000 2.219 195 Q HA 0.158 4.498 4.340 0.000 0.000 0.209 195 Q C -0.500 175.420 176.000 -0.133 0.000 0.854 195 Q CA -0.138 55.666 55.803 0.001 0.000 0.960 195 Q CB 0.851 29.595 28.738 0.009 0.000 1.116 195 Q HN 0.767 nan 8.270 nan 0.000 0.500 196 S N -2.427 113.012 115.700 -0.435 0.000 2.686 196 S HA 0.047 4.518 4.470 0.000 0.000 0.273 196 S C 0.250 174.240 174.600 -1.017 0.000 1.060 196 S CA -0.781 57.110 58.200 -0.514 0.000 0.845 196 S CB 0.977 64.035 63.200 -0.237 0.000 1.086 196 S HN 0.185 nan 8.310 nan 0.000 0.461 197 E N 1.193 121.028 120.200 -0.608 0.000 2.114 197 E HA -0.307 4.043 4.350 0.000 0.000 0.199 197 E C 1.638 178.092 176.600 -0.242 0.000 1.008 197 E CA 2.309 58.473 56.400 -0.394 0.000 0.810 197 E CB -0.301 29.317 29.700 -0.136 0.000 0.739 197 E HN 0.789 nan 8.360 nan 0.000 0.456 198 E N 0.195 120.284 120.200 -0.185 0.000 2.150 198 E HA -0.213 4.137 4.350 0.000 0.000 0.193 198 E C 1.877 178.447 176.600 -0.050 0.000 0.985 198 E CA 1.410 57.760 56.400 -0.082 0.000 0.814 198 E CB -0.163 29.503 29.700 -0.057 0.000 0.752 198 E HN 0.381 nan 8.360 nan 0.000 0.466 199 E N -0.113 120.017 120.200 -0.116 0.000 2.106 199 E HA -0.114 4.236 4.350 0.000 0.000 0.192 199 E C 1.723 178.440 176.600 0.195 0.000 0.984 199 E CA 0.830 57.240 56.400 0.016 0.000 0.806 199 E CB -0.155 29.536 29.700 -0.015 0.000 0.750 199 E HN 0.308 nan 8.360 nan 0.000 0.458 200 F N 1.379 121.386 119.950 0.095 0.000 2.051 200 F HA -0.125 4.402 4.527 0.001 0.000 0.296 200 F C 2.396 178.198 175.800 0.003 0.000 1.122 200 F CA 1.116 59.158 58.000 0.069 0.000 1.201 200 F CB -1.072 38.009 39.000 0.136 0.000 0.978 200 F HN -0.089 nan 8.300 nan 0.000 0.472 201 R N -0.087 120.529 120.500 0.194 0.000 2.105 201 R HA -0.168 4.172 4.340 0.000 0.000 0.239 201 R C 2.131 178.471 176.300 0.066 0.000 1.135 201 R CA 1.384 57.532 56.100 0.082 0.000 0.967 201 R CB -0.904 29.425 30.300 0.048 0.000 0.861 201 R HN 0.249 nan 8.270 nan 0.000 0.442 202 L N 0.038 121.314 121.223 0.089 0.000 2.072 202 L HA -0.063 4.277 4.340 0.000 0.000 0.205 202 L C 1.974 178.897 176.870 0.089 0.000 1.079 202 L CA 1.473 56.354 54.840 0.069 0.000 0.752 202 L CB -0.463 41.635 42.059 0.066 0.000 0.906 202 L HN 0.002 nan 8.230 nan 0.000 0.436 203 F N 0.442 120.402 119.950 0.016 0.000 2.113 203 F HA -0.235 4.293 4.527 0.000 0.000 0.297 203 F C 2.464 178.242 175.800 -0.037 0.000 1.103 203 F CA 1.882 59.887 58.000 0.009 0.000 1.248 203 F CB -0.369 38.666 39.000 0.058 0.000 0.999 203 F HN 0.311 nan 8.300 nan 0.000 0.475 204 N N -0.157 118.624 118.700 0.136 0.000 2.094 204 N HA -0.231 4.509 4.740 0.000 0.000 0.191 204 N C 1.981 177.458 175.510 -0.056 0.000 1.023 204 N CA 1.735 54.779 53.050 -0.009 0.000 0.857 204 N CB -0.617 37.821 38.487 -0.081 0.000 1.013 204 N HN 0.302 nan 8.380 nan 0.000 0.426 205 S N -0.997 114.677 115.700 -0.043 0.000 2.402 205 S HA 0.026 4.496 4.470 0.000 0.000 0.229 205 S C 1.616 176.165 174.600 -0.085 0.000 1.021 205 S CA 1.042 59.211 58.200 -0.052 0.000 0.974 205 S CB -0.072 63.109 63.200 -0.031 0.000 0.800 205 S HN 0.299 nan 8.310 nan 0.000 0.484 206 K N 0.072 120.389 120.400 -0.138 0.000 2.358 206 K HA 0.312 4.632 4.320 0.000 0.000 0.197 206 K C -0.733 175.723 176.600 -0.239 0.000 1.025 206 K CA 0.027 56.211 56.287 -0.172 0.000 1.104 206 K CB 0.943 33.335 32.500 -0.180 0.000 0.855 206 K HN 0.118 nan 8.250 nan 0.000 0.531 207 V N 3.088 122.837 119.914 -0.276 0.000 2.495 207 V HA 0.173 4.294 4.120 0.000 0.000 0.298 207 V C -0.574 175.443 176.094 -0.128 0.000 1.031 207 V CA -1.164 60.975 62.300 -0.269 0.000 0.871 207 V CB 1.584 33.142 31.823 -0.441 0.000 0.988 207 V HN 0.329 nan 8.190 nan 0.000 0.432 208 N N 3.667 122.313 118.700 -0.090 0.000 3.298 208 N HA 0.545 5.285 4.740 0.000 0.000 0.292 208 N C -0.521 174.980 175.510 -0.015 0.000 1.271 208 N CA 0.062 53.085 53.050 -0.046 0.000 1.184 208 N CB 1.272 39.734 38.487 -0.041 0.000 1.452 208 N HN 0.808 nan 8.380 nan 0.000 0.534 209 A N 1.091 123.912 122.820 0.002 0.000 2.549 209 A HA 0.539 4.859 4.320 0.000 0.000 0.291 209 A C -3.156 174.461 177.584 0.054 0.000 1.034 209 A CA -1.013 51.045 52.037 0.036 0.000 0.655 209 A CB 0.496 19.526 19.000 0.050 0.000 1.299 209 A HN 0.243 nan 8.150 nan 0.000 0.427 210 P HA 0.503 nan 4.420 nan 0.000 0.269 210 P C -0.891 176.479 177.300 0.117 0.000 1.209 210 P CA 0.048 63.202 63.100 0.091 0.000 0.776 210 P CB 0.380 32.161 31.700 0.134 0.000 0.876 211 L N 2.259 123.538 121.223 0.094 0.000 2.334 211 L HA 0.551 4.891 4.340 0.000 0.000 0.273 211 L C 0.023 177.066 176.870 0.288 0.000 1.013 211 L CA -1.022 53.915 54.840 0.163 0.000 0.816 211 L CB 1.648 43.669 42.059 -0.064 0.000 1.278 211 L HN 0.271 nan 8.230 nan 0.000 0.431 212 L N 2.070 123.417 121.223 0.206 0.000 2.325 212 L HA 0.804 5.145 4.340 0.000 0.000 0.278 212 L C -0.398 176.160 176.870 -0.521 0.000 1.023 212 L CA -0.338 54.425 54.840 -0.127 0.000 0.811 212 L CB 1.690 43.614 42.059 -0.226 0.000 1.249 212 L HN 0.754 nan 8.230 nan 0.000 0.431 213 A N 4.862 127.068 122.820 -1.024 0.000 2.318 213 A HA 0.419 4.740 4.320 0.000 0.000 0.324 213 A C -0.863 175.956 177.584 -1.274 0.000 1.170 213 A CA -0.710 50.386 52.037 -1.568 0.000 0.810 213 A CB 0.987 18.513 19.000 -2.456 0.000 1.198 213 A HN 0.912 nan 8.150 nan 0.000 0.484 217 E N 2.255 122.436 120.200 -0.031 0.000 2.383 217 E HA 0.531 4.881 4.350 0.000 0.000 0.264 217 E C 0.087 176.586 176.600 -0.169 0.000 1.050 217 E CA -0.088 56.185 56.400 -0.212 0.000 0.896 217 E CB -0.057 29.269 29.700 -0.623 0.000 0.982 217 E HN 0.619 nan 8.360 nan 0.000 0.424 218 F N -0.897 119.190 119.950 0.228 0.000 3.074 218 F HA -0.193 4.334 4.527 0.001 0.000 0.289 218 F C 0.730 176.562 175.800 0.055 0.000 0.863 218 F CA 0.883 58.962 58.000 0.131 0.000 1.121 218 F CB -1.887 37.172 39.000 0.099 0.000 1.169 218 F HN 0.482 nan 8.300 nan 0.000 0.570 219 G N -0.127 108.724 108.800 0.085 0.000 3.075 219 G HA2 0.584 4.545 3.960 0.000 0.000 0.253 219 G HA3 0.584 4.545 3.960 0.000 0.000 0.253 219 G C 0.487 175.382 174.900 -0.008 0.000 1.353 219 G CA -0.908 44.218 45.100 0.044 0.000 1.051 219 G HN 0.046 nan 8.290 nan 0.000 0.553 220 K N 0.105 120.507 120.400 0.004 0.000 2.569 220 K HA 0.086 4.406 4.320 0.000 0.000 0.193 220 K C 0.007 176.607 176.600 -0.001 0.000 1.026 220 K CA 0.491 56.785 56.287 0.011 0.000 1.093 220 K CB -0.094 32.428 32.500 0.037 0.000 0.849 220 K HN 0.257 nan 8.250 nan 0.000 0.509 221 T N 2.658 117.170 114.554 -0.070 0.000 2.824 221 T HA 0.363 4.714 4.350 0.000 0.000 0.282 221 T C -2.539 171.972 174.700 -0.315 0.000 0.993 221 T CA -1.612 60.442 62.100 -0.077 0.000 0.967 221 T CB 2.252 71.099 68.868 -0.036 0.000 0.960 221 T HN -0.065 nan 8.240 nan 0.000 0.441 222 P HA 0.291 nan 4.420 nan 0.000 0.276 222 P C -0.832 176.057 177.300 -0.684 0.000 1.261 222 P CA -0.658 62.100 63.100 -0.571 0.000 0.800 222 P CB 0.361 31.702 31.700 -0.599 0.000 1.066 223 Y N -0.437 119.681 120.300 -0.303 0.000 2.735 223 Y HA 0.207 4.757 4.550 0.000 0.000 0.354 223 Y C 0.320 176.081 175.900 -0.231 0.000 1.288 223 Y CA -0.136 57.856 58.100 -0.180 0.000 1.836 223 Y CB -1.227 37.166 38.460 -0.111 0.000 1.920 223 Y HN 0.241 nan 8.280 nan 0.000 0.438 224 Y N 0.204 120.405 120.300 -0.164 0.000 2.379 224 Y HA 0.100 4.650 4.550 0.000 0.000 0.337 224 Y C 1.279 177.018 175.900 -0.268 0.000 1.238 224 Y CA -0.500 57.364 58.100 -0.393 0.000 1.405 224 Y CB 0.765 38.605 38.460 -1.033 0.000 1.310 224 Y HN 0.377 nan 8.280 nan 0.000 0.569 225 S N 1.014 116.725 115.700 0.019 0.000 2.634 225 S HA 0.371 4.842 4.470 0.000 0.000 0.261 225 S C 1.132 175.834 174.600 0.170 0.000 1.271 225 S CA -0.413 57.854 58.200 0.111 0.000 0.985 225 S CB 1.164 64.417 63.200 0.089 0.000 0.968 225 S HN 0.831 nan 8.310 nan 0.000 0.568 226 A N 0.186 123.177 122.820 0.286 0.000 1.930 226 A HA -0.022 4.299 4.320 0.000 0.000 0.217 226 A C 2.099 179.815 177.584 0.219 0.000 1.175 226 A CA 1.715 53.956 52.037 0.341 0.000 0.627 226 A CB -1.294 17.877 19.000 0.285 0.000 0.815 226 A HN 0.983 nan 8.150 nan 0.000 0.443 227 E N 0.420 120.700 120.200 0.133 0.000 2.077 227 E HA -0.209 4.141 4.350 0.000 0.000 0.193 227 E C 1.804 178.438 176.600 0.058 0.000 0.989 227 E CA 1.878 58.329 56.400 0.085 0.000 0.800 227 E CB -0.261 29.474 29.700 0.058 0.000 0.746 227 E HN 0.708 nan 8.360 nan 0.000 0.452 228 E N -0.633 119.572 120.200 0.009 0.000 2.023 228 E HA -0.181 4.170 4.350 0.000 0.000 0.196 228 E C 1.956 178.484 176.600 -0.119 0.000 1.003 228 E CA 1.494 57.837 56.400 -0.096 0.000 0.809 228 E CB -0.348 29.262 29.700 -0.150 0.000 0.755 228 E HN 0.339 nan 8.360 nan 0.000 0.449 229 F N 0.757 120.696 119.950 -0.018 0.000 2.154 229 F HA -0.292 4.235 4.527 0.000 0.000 0.301 229 F C 2.420 178.283 175.800 0.105 0.000 1.087 229 F CA 0.784 58.781 58.000 -0.004 0.000 1.274 229 F CB -0.240 38.693 39.000 -0.112 0.000 1.009 229 F HN 0.090 nan 8.300 nan 0.000 0.485 230 A N 0.273 123.239 122.820 0.244 0.000 1.898 230 A HA -0.158 4.163 4.320 0.000 0.000 0.216 230 A C 1.055 178.702 177.584 0.104 0.000 1.181 230 A CA 1.436 53.571 52.037 0.163 0.000 0.620 230 A CB -1.138 17.931 19.000 0.114 0.000 0.819 230 A HN 0.521 nan 8.150 nan 0.000 0.442 234 F N 1.290 121.239 119.950 -0.002 0.000 2.470 234 F HA 0.727 5.254 4.527 0.000 0.000 0.329 234 F C 0.634 176.409 175.800 -0.042 0.000 1.072 234 F CA -0.489 57.476 58.000 -0.057 0.000 0.989 234 F CB 1.784 40.693 39.000 -0.152 0.000 1.193 234 F HN -0.017 nan 8.300 nan 0.000 0.481 238 I N 3.612 123.703 120.570 -0.799 0.000 2.437 238 I HA 0.678 4.848 4.170 0.000 0.000 0.298 238 I C -1.241 174.354 176.117 -0.870 0.000 0.984 238 I CA -0.632 60.234 61.300 -0.722 0.000 1.214 238 I CB 1.873 39.325 38.000 -0.912 0.000 1.365 238 I HN 0.669 nan 8.210 nan 0.000 0.469 239 Y N 4.999 125.135 120.300 -0.272 0.000 2.915 239 Y HA 0.398 4.948 4.550 0.000 0.000 0.350 239 Y C -2.096 173.746 175.900 -0.097 0.000 1.061 239 Y CA -1.862 56.136 58.100 -0.170 0.000 1.179 239 Y CB 0.552 38.922 38.460 -0.152 0.000 1.180 239 Y HN 0.500 nan 8.280 nan 0.000 0.605 240 P HA -0.110 nan 4.420 nan 0.000 0.216 240 P C 1.025 178.453 177.300 0.214 0.000 1.153 240 P CA 1.122 64.315 63.100 0.155 0.000 0.844 240 P CB 0.550 32.320 31.700 0.117 0.000 0.787 241 V N -1.884 118.117 119.914 0.145 0.000 3.477 241 V HA 0.024 4.145 4.120 0.000 0.000 0.297 241 V C 1.839 177.995 176.094 0.104 0.000 1.433 241 V CA 0.801 63.181 62.300 0.133 0.000 1.052 241 V CB -0.890 31.006 31.823 0.122 0.000 0.895 241 V HN 0.078 nan 8.190 nan 0.000 0.438 242 T N 1.365 115.980 114.554 0.101 0.000 2.699 242 T HA -0.249 4.102 4.350 0.000 0.000 0.268 242 T C 2.211 176.948 174.700 0.061 0.000 1.036 242 T CA 2.154 64.296 62.100 0.071 0.000 1.147 242 T CB -0.343 68.560 68.868 0.058 0.000 0.862 242 T HN 0.702 nan 8.240 nan 0.000 0.446 243 S N 1.811 117.570 115.700 0.098 0.000 2.383 243 S HA -0.083 4.387 4.470 0.000 0.000 0.229 243 S C 2.041 176.711 174.600 0.116 0.000 1.030 243 S CA 1.259 59.545 58.200 0.144 0.000 1.002 243 S CB -0.735 62.617 63.200 0.252 0.000 0.829 243 S HN 0.508 nan 8.310 nan 0.000 0.467 244 L N 0.611 121.831 121.223 -0.005 0.000 2.270 244 L HA 0.202 4.542 4.340 0.000 0.000 0.210 244 L C 2.743 179.547 176.870 -0.110 0.000 1.104 244 L CA 0.536 55.239 54.840 -0.229 0.000 0.804 244 L CB -0.160 41.684 42.059 -0.359 0.000 0.937 244 L HN 0.159 nan 8.230 nan 0.000 0.450 245 R N -0.228 120.258 120.500 -0.024 0.000 2.073 245 R HA -0.135 4.205 4.340 0.000 0.000 0.234 245 R C 2.216 178.498 176.300 -0.031 0.000 1.134 245 R CA 1.904 58.011 56.100 0.011 0.000 0.952 245 R CB -0.781 29.573 30.300 0.089 0.000 0.850 245 R HN 0.501 nan 8.270 nan 0.000 0.433 246 V N -1.680 118.211 119.914 -0.038 0.000 2.453 246 V HA -0.030 4.090 4.120 0.000 0.000 0.247 246 V C 2.332 178.324 176.094 -0.169 0.000 1.048 246 V CA 1.639 63.897 62.300 -0.070 0.000 1.049 246 V CB -0.935 30.864 31.823 -0.041 0.000 0.672 246 V HN 0.219 nan 8.190 nan 0.000 0.457 247 A N 0.912 123.601 122.820 -0.218 0.000 1.898 247 A HA 0.126 4.446 4.320 0.000 0.000 0.216 247 A C 2.490 179.521 177.584 -0.922 0.000 1.181 247 A CA 2.206 53.958 52.037 -0.476 0.000 0.620 247 A CB -1.094 17.730 19.000 -0.293 0.000 0.819 247 A HN 0.911 nan 8.150 nan 0.000 0.442 248 A N -0.348 122.157 122.820 -0.525 0.000 1.933 248 A HA -0.143 4.178 4.320 0.000 0.000 0.218 248 A C 2.057 179.522 177.584 -0.199 0.000 1.175 248 A CA 2.313 54.171 52.037 -0.299 0.000 0.628 248 A CB -0.368 18.605 19.000 -0.045 0.000 0.814 248 A HN 0.407 nan 8.150 nan 0.000 0.444 249 K N 0.336 120.629 120.400 -0.179 0.000 2.057 249 K HA 0.036 4.356 4.320 0.000 0.000 0.207 249 K C 1.957 178.472 176.600 -0.143 0.000 1.049 249 K CA 1.610 57.833 56.287 -0.108 0.000 0.931 249 K CB -0.619 31.837 32.500 -0.073 0.000 0.714 249 K HN 0.327 nan 8.250 nan 0.000 0.440 250 A N -0.467 122.202 122.820 -0.252 0.000 1.930 250 A HA -0.113 4.208 4.320 0.000 0.000 0.217 250 A C 1.891 179.334 177.584 -0.235 0.000 1.175 250 A CA 1.288 53.184 52.037 -0.234 0.000 0.627 250 A CB -0.793 18.054 19.000 -0.255 0.000 0.815 250 A HN 0.336 nan 8.150 nan 0.000 0.443 251 Y N -0.074 120.067 120.300 -0.265 0.000 2.097 251 Y HA -0.208 4.343 4.550 0.000 0.000 0.282 251 Y C 2.367 177.968 175.900 -0.498 0.000 1.152 251 Y CA 0.990 58.735 58.100 -0.592 0.000 1.136 251 Y CB -1.204 37.094 38.460 -0.270 0.000 0.975 251 Y HN 0.524 nan 8.280 nan 0.000 0.498 252 E N 0.167 120.389 120.200 0.036 0.000 2.065 252 E HA -0.276 4.074 4.350 0.000 0.000 0.201 252 E C 1.918 178.544 176.600 0.043 0.000 1.016 252 E CA 1.678 58.136 56.400 0.095 0.000 0.818 252 E CB -0.118 29.621 29.700 0.066 0.000 0.749 252 E HN 0.406 nan 8.360 nan 0.000 0.453 253 N N 0.039 118.725 118.700 -0.023 0.000 2.166 253 N HA -0.135 4.606 4.740 0.000 0.000 0.186 253 N C 1.711 177.210 175.510 -0.019 0.000 1.019 253 N CA 0.937 53.977 53.050 -0.017 0.000 0.856 253 N CB -0.181 38.285 38.487 -0.035 0.000 0.993 253 N HN 0.115 nan 8.380 nan 0.000 0.426 254 V N 0.130 119.989 119.914 -0.091 0.000 2.725 254 V HA -0.028 4.093 4.120 0.000 0.000 0.247 254 V C 1.534 177.664 176.094 0.059 0.000 1.058 254 V CA 0.792 63.051 62.300 -0.067 0.000 1.080 254 V CB -0.364 31.376 31.823 -0.140 0.000 0.713 254 V HN -0.034 nan 8.190 nan 0.000 0.465 255 F N 1.024 121.011 119.950 0.062 0.000 2.146 255 F HA -0.069 4.459 4.527 0.000 0.000 0.298 255 F C 2.606 178.424 175.800 0.030 0.000 1.096 255 F CA 1.740 59.765 58.000 0.042 0.000 1.275 255 F CB -1.736 37.291 39.000 0.046 0.000 1.008 255 F HN 0.127 nan 8.300 nan 0.000 0.480 256 T N 1.003 115.688 114.554 0.218 0.000 2.665 256 T HA -0.227 4.124 4.350 0.000 0.000 0.268 256 T C 2.091 176.847 174.700 0.092 0.000 1.035 256 T CA 1.533 63.707 62.100 0.123 0.000 1.151 256 T CB -0.701 68.217 68.868 0.083 0.000 0.862 256 T HN 0.101 nan 8.240 nan 0.000 0.438 257 L N 0.857 122.131 121.223 0.085 0.000 2.046 257 L HA 0.064 4.404 4.340 0.000 0.000 0.208 257 L C 2.151 179.062 176.870 0.068 0.000 1.077 257 L CA 1.515 56.392 54.840 0.061 0.000 0.747 257 L CB -0.585 41.502 42.059 0.046 0.000 0.896 257 L HN 0.304 nan 8.230 nan 0.000 0.432 258 I N -0.889 119.741 120.570 0.100 0.000 2.394 258 I HA -0.221 3.949 4.170 0.000 0.000 0.251 258 I C 2.347 178.503 176.117 0.065 0.000 1.136 258 I CA 0.871 62.225 61.300 0.090 0.000 1.425 258 I CB -0.370 37.708 38.000 0.130 0.000 1.079 258 I HN 0.212 nan 8.210 nan 0.000 0.425 259 K N 1.305 121.747 120.400 0.069 0.000 2.076 259 K HA -0.098 4.223 4.320 0.000 0.000 0.204 259 K C 1.896 178.516 176.600 0.033 0.000 1.051 259 K CA 1.451 57.763 56.287 0.041 0.000 0.949 259 K CB -0.114 32.410 32.500 0.040 0.000 0.726 259 K HN 0.262 nan 8.250 nan 0.000 0.443 260 E N -0.806 119.418 120.200 0.039 0.000 2.028 260 E HA -0.111 4.240 4.350 0.000 0.000 0.191 260 E C 1.498 178.113 176.600 0.025 0.000 0.988 260 E CA 1.841 58.259 56.400 0.029 0.000 0.799 260 E CB 0.024 29.742 29.700 0.031 0.000 0.755 260 E HN 0.556 nan 8.360 nan 0.000 0.447 261 T N -3.616 110.955 114.554 0.028 0.000 3.022 261 T HA 0.261 4.611 4.350 0.000 0.000 0.250 261 T C 1.438 176.151 174.700 0.022 0.000 1.060 261 T CA 0.624 62.738 62.100 0.023 0.000 1.013 261 T CB 0.832 69.714 68.868 0.023 0.000 0.982 261 T HN 0.283 nan 8.240 nan 0.000 0.508 262 G N 0.371 109.187 108.800 0.026 0.000 2.148 262 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 262 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 262 G C 0.085 175.001 174.900 0.027 0.000 0.981 262 G CA 0.385 45.499 45.100 0.024 0.000 0.670 262 G HN 1.153 nan 8.290 nan 0.000 0.528 263 S N -0.991 114.728 115.700 0.032 0.000 2.550 263 S HA 0.558 5.028 4.470 0.000 0.000 0.270 263 S C 0.519 175.142 174.600 0.039 0.000 1.145 263 S CA 0.447 58.666 58.200 0.032 0.000 0.852 263 S CB 1.469 64.683 63.200 0.023 0.000 1.119 263 S HN 0.708 nan 8.310 nan 0.000 0.465 264 Q N 2.730 122.553 119.800 0.039 0.000 2.246 264 Q HA 0.264 4.605 4.340 0.000 0.000 0.202 264 Q C 1.018 177.034 176.000 0.026 0.000 0.883 264 Q CA -0.015 55.812 55.803 0.039 0.000 0.952 264 Q CB -0.154 28.613 28.738 0.048 0.000 1.078 264 Q HN 0.720 nan 8.270 nan 0.000 0.493 265 K N 1.236 121.649 120.400 0.022 0.000 2.090 265 K HA -0.216 4.104 4.320 0.000 0.000 0.218 265 K C 0.709 177.316 176.600 0.012 0.000 1.055 265 K CA 2.307 58.604 56.287 0.016 0.000 0.941 265 K CB 0.103 32.612 32.500 0.014 0.000 0.722 265 K HN 0.254 nan 8.250 nan 0.000 0.458 266 D N -1.428 118.980 120.400 0.013 0.000 2.349 266 D HA 0.006 4.647 4.640 0.000 0.000 0.224 266 D C 0.659 176.963 176.300 0.006 0.000 1.029 266 D CA 0.594 54.599 54.000 0.009 0.000 0.879 266 D CB 0.525 41.330 40.800 0.009 0.000 0.906 266 D HN 0.297 nan 8.370 nan 0.000 0.528 267 A N -0.030 122.794 122.820 0.007 0.000 2.470 267 A HA 0.144 4.464 4.320 0.000 0.000 0.251 267 A C 1.585 179.170 177.584 0.002 0.000 1.245 267 A CA -0.192 51.846 52.037 0.001 0.000 0.932 267 A CB 0.082 19.081 19.000 -0.002 0.000 1.037 267 A HN 0.018 nan 8.150 nan 0.000 0.522 268 L N 0.083 121.309 121.223 0.005 0.000 2.127 268 L HA -0.126 4.214 4.340 0.000 0.000 0.211 268 L C 2.443 179.315 176.870 0.003 0.000 1.089 268 L CA 2.163 57.006 54.840 0.006 0.000 0.757 268 L CB -0.871 41.192 42.059 0.006 0.000 0.899 268 L HN 0.330 nan 8.230 nan 0.000 0.434 269 S N -1.043 114.657 115.700 0.000 0.000 2.481 269 S HA -0.017 4.453 4.470 0.000 0.000 0.231 269 S C 0.843 175.441 174.600 -0.003 0.000 0.996 269 S CA 0.227 58.426 58.200 -0.001 0.000 0.942 269 S CB -0.458 62.741 63.200 -0.003 0.000 0.768 269 S HN 0.553 nan 8.310 nan 0.000 0.520 273 T N 0.607 115.176 114.554 0.025 0.000 2.882 273 T HA 0.371 4.721 4.350 0.000 0.000 0.287 273 T C 0.929 175.647 174.700 0.031 0.000 1.014 273 T CA -0.329 61.783 62.100 0.020 0.000 1.049 273 T CB 1.046 69.920 68.868 0.009 0.000 1.001 273 T HN 0.756 nan 8.240 nan 0.000 0.525 274 R N 0.634 121.147 120.500 0.022 0.000 2.159 274 R HA -0.072 4.269 4.340 0.000 0.000 0.237 274 R C 2.718 179.051 176.300 0.054 0.000 1.131 274 R CA 1.609 57.728 56.100 0.032 0.000 0.982 274 R CB -0.414 29.891 30.300 0.008 0.000 0.868 274 R HN 0.718 nan 8.270 nan 0.000 0.453 275 S N 0.548 116.262 115.700 0.022 0.000 2.371 275 S HA -0.100 4.370 4.470 0.000 0.000 0.224 275 S C 1.609 176.256 174.600 0.078 0.000 1.029 275 S CA 0.962 59.166 58.200 0.007 0.000 0.978 275 S CB -0.058 63.117 63.200 -0.041 0.000 0.833 275 S HN 0.367 nan 8.310 nan 0.000 0.466 276 E N 0.807 121.045 120.200 0.063 0.000 2.106 276 E HA -0.076 4.274 4.350 0.000 0.000 0.192 276 E C 2.008 178.672 176.600 0.106 0.000 0.984 276 E CA 0.632 57.077 56.400 0.075 0.000 0.806 276 E CB -0.185 29.544 29.700 0.050 0.000 0.750 276 E HN 0.231 nan 8.360 nan 0.000 0.458 277 L N 0.285 121.572 121.223 0.107 0.000 2.027 277 L HA -0.178 4.162 4.340 0.000 0.000 0.206 277 L C 2.132 179.098 176.870 0.160 0.000 1.074 277 L CA 1.759 56.666 54.840 0.111 0.000 0.745 277 L CB -0.908 41.203 42.059 0.087 0.000 0.898 277 L HN 0.162 nan 8.230 nan 0.000 0.433 278 Y N 0.376 120.699 120.300 0.038 0.000 2.102 278 Y HA -0.358 4.192 4.550 0.000 0.000 0.280 278 Y C 2.584 178.568 175.900 0.140 0.000 1.178 278 Y CA 2.351 60.489 58.100 0.063 0.000 1.146 278 Y CB -0.008 38.446 38.460 -0.009 0.000 0.968 278 Y HN 0.421 nan 8.280 nan 0.000 0.504 279 E N -0.831 119.591 120.200 0.371 0.000 2.230 279 E HA -0.063 4.287 4.350 0.000 0.000 0.192 279 E C 2.043 178.733 176.600 0.150 0.000 0.987 279 E CA 1.525 58.084 56.400 0.265 0.000 0.841 279 E CB -0.237 29.594 29.700 0.218 0.000 0.783 279 E HN 0.441 nan 8.360 nan 0.000 0.481 280 T N 0.939 115.571 114.554 0.131 0.000 2.812 280 T HA -0.061 4.290 4.350 0.000 0.000 0.264 280 T C 1.568 176.327 174.700 0.098 0.000 1.042 280 T CA 1.368 63.527 62.100 0.098 0.000 1.140 280 T CB -0.235 68.684 68.868 0.085 0.000 0.870 280 T HN 0.419 nan 8.240 nan 0.000 0.445 281 I N -0.496 120.142 120.570 0.113 0.000 3.806 281 I HA 0.338 4.508 4.170 0.000 0.000 0.321 281 I C 0.091 176.320 176.117 0.187 0.000 1.315 281 I CA -0.320 61.061 61.300 0.136 0.000 1.148 281 I CB -0.549 37.527 38.000 0.126 0.000 1.028 281 I HN -0.052 nan 8.210 nan 0.000 0.415 282 S N 0.487 116.265 115.700 0.130 0.000 3.581 282 S HA -0.295 4.175 4.470 0.000 0.000 0.354 282 S C 0.834 175.512 174.600 0.130 0.000 1.059 282 S CA 1.189 59.448 58.200 0.097 0.000 1.060 282 S CB -2.443 60.767 63.200 0.015 0.000 0.908 282 S HN 0.837 nan 8.310 nan 0.000 0.475 283 Y N 1.547 121.778 120.300 -0.115 0.000 2.139 283 Y HA -0.349 4.202 4.550 0.001 0.000 0.282 283 Y C 2.252 178.067 175.900 -0.142 0.000 1.179 283 Y CA 2.703 60.686 58.100 -0.195 0.000 1.161 283 Y CB -0.473 37.568 38.460 -0.697 0.000 0.970 283 Y HN 0.680 nan 8.280 nan 0.000 0.511 284 H N -0.215 118.761 119.070 -0.156 0.000 2.353 284 H HA -0.193 4.363 4.556 0.000 0.000 0.298 284 H C 1.507 176.835 175.328 0.000 0.000 1.103 284 H CA 2.525 58.613 56.048 0.067 0.000 1.293 284 H CB -0.455 29.438 29.762 0.218 0.000 1.372 284 H HN 0.465 nan 8.280 nan 0.000 0.501 285 D N -0.846 119.483 120.400 -0.119 0.000 2.310 285 D HA -0.067 4.573 4.640 0.000 0.000 0.212 285 D C 1.360 177.426 176.300 -0.388 0.000 0.965 285 D CA 0.773 54.611 54.000 -0.270 0.000 0.879 285 D CB -0.151 40.499 40.800 -0.250 0.000 0.921 285 D HN 0.410 nan 8.370 nan 0.000 0.510 286 F N 1.153 120.949 119.950 -0.256 0.000 2.149 286 F HA 0.038 4.566 4.527 0.001 0.000 0.294 286 F C 2.231 177.869 175.800 -0.270 0.000 1.095 286 F CA 0.729 58.569 58.000 -0.267 0.000 1.276 286 F CB -0.355 38.432 39.000 -0.356 0.000 1.023 286 F HN -0.101 nan 8.300 nan 0.000 0.480 287 E N 0.477 120.592 120.200 -0.142 0.000 2.070 287 E HA -0.290 4.060 4.350 0.000 0.000 0.197 287 E C 1.986 178.499 176.600 -0.145 0.000 1.004 287 E CA 1.732 58.052 56.400 -0.134 0.000 0.805 287 E CB -0.485 29.164 29.700 -0.084 0.000 0.744 287 E HN 0.619 nan 8.360 nan 0.000 0.451 288 E N 0.923 120.967 120.200 -0.258 0.000 2.338 288 E HA -0.189 4.161 4.350 0.000 0.000 0.197 288 E C 2.008 178.536 176.600 -0.119 0.000 1.007 288 E CA 0.608 56.889 56.400 -0.198 0.000 0.849 288 E CB -0.069 29.478 29.700 -0.255 0.000 0.774 288 E HN 0.153 nan 8.360 nan 0.000 0.506 289 L N 1.631 122.783 121.223 -0.119 0.000 2.049 289 L HA -0.045 4.295 4.340 0.000 0.000 0.203 289 L C 1.944 178.788 176.870 -0.043 0.000 1.074 289 L CA 2.254 57.048 54.840 -0.077 0.000 0.749 289 L CB -0.535 41.478 42.059 -0.076 0.000 0.907 289 L HN 0.092 nan 8.230 nan 0.000 0.439 290 D N -1.712 118.667 120.400 -0.035 0.000 2.178 290 D HA -0.162 4.478 4.640 0.000 0.000 0.201 290 D C 1.701 177.989 176.300 -0.019 0.000 0.980 290 D CA 1.588 55.575 54.000 -0.022 0.000 0.842 290 D CB 0.200 40.986 40.800 -0.022 0.000 0.948 290 D HN 0.430 nan 8.370 nan 0.000 0.472 291 T N -1.873 112.666 114.554 -0.025 0.000 3.044 291 T HA 0.136 4.486 4.350 0.000 0.000 0.255 291 T C 1.912 176.604 174.700 -0.014 0.000 1.073 291 T CA 0.577 62.669 62.100 -0.014 0.000 1.125 291 T CB -0.143 68.720 68.868 -0.009 0.000 0.908 291 T HN 0.187 nan 8.240 nan 0.000 0.480 292 G N 2.467 111.253 108.800 -0.023 0.000 2.421 292 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 292 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 292 G C 1.428 176.319 174.900 -0.014 0.000 1.171 292 G CA 0.462 45.550 45.100 -0.019 0.000 0.775 292 G HN 0.383 nan 8.290 nan 0.000 0.543 293 I N 1.809 122.370 120.570 -0.015 0.000 2.315 293 I HA -0.088 4.082 4.170 0.000 0.000 0.248 293 I C 3.184 179.297 176.117 -0.007 0.000 1.117 293 I CA 1.164 62.457 61.300 -0.011 0.000 1.404 293 I CB -1.183 36.811 38.000 -0.010 0.000 1.071 293 I HN 0.259 nan 8.210 nan 0.000 0.419 294 A N 0.672 123.488 122.820 -0.006 0.000 2.067 294 A HA -0.123 4.197 4.320 0.000 0.000 0.219 294 A C 1.206 178.789 177.584 -0.001 0.000 1.158 294 A CA 1.138 53.173 52.037 -0.003 0.000 0.661 294 A CB -0.166 18.833 19.000 -0.001 0.000 0.801 294 A HN 0.405 nan 8.150 nan 0.000 0.452 295 K N 0.000 120.399 120.400 -0.002 0.000 2.780 295 K HA 0.000 4.320 4.320 0.000 0.000 0.191 295 K CA 0.000 56.287 56.287 0.000 0.000 0.838 295 K CB 0.000 32.501 32.500 0.002 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543