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 3czy_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.286 177.300 -0.023 0.000 1.155 10 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 10 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 11 Q N 0.048 119.835 119.800 -0.021 0.000 2.030 11 Q HA -0.058 4.285 4.340 0.005 0.000 0.204 11 Q C -0.065 175.919 176.000 -0.026 0.000 0.986 11 Q CA 1.703 57.493 55.803 -0.021 0.000 0.843 11 Q CB -0.406 28.322 28.738 -0.018 0.000 0.904 11 Q HN 0.370 nan 8.270 nan 0.000 0.420 12 D N 0.246 120.629 120.400 -0.027 0.000 2.458 12 D HA -0.071 4.572 4.640 0.005 0.000 0.243 12 D C 1.052 177.325 176.300 -0.045 0.000 1.146 12 D CA 0.026 54.006 54.000 -0.033 0.000 0.877 12 D CB 0.949 41.731 40.800 -0.029 0.000 1.176 12 D HN 0.160 nan 8.370 nan 0.000 0.461 13 L N 3.709 124.900 121.223 -0.053 0.000 2.042 13 L HA -0.259 4.085 4.340 0.005 0.000 0.210 13 L C 2.247 179.054 176.870 -0.106 0.000 1.076 13 L CA 2.051 56.846 54.840 -0.074 0.000 0.749 13 L CB -0.825 41.190 42.059 -0.073 0.000 0.893 13 L HN 0.507 nan 8.230 nan 0.000 0.432 14 S N -1.516 114.132 115.700 -0.086 0.000 2.370 14 S HA -0.188 4.285 4.470 0.005 0.000 0.226 14 S C 1.834 176.396 174.600 -0.064 0.000 1.033 14 S CA 1.189 59.340 58.200 -0.081 0.000 1.011 14 S CB -0.643 62.548 63.200 -0.014 0.000 0.852 14 S HN 0.554 nan 8.310 nan 0.000 0.457 15 E N 1.948 122.122 120.200 -0.043 0.000 2.072 15 E HA 0.077 4.430 4.350 0.005 0.000 0.190 15 E C 2.529 179.104 176.600 -0.042 0.000 0.982 15 E CA 1.149 57.531 56.400 -0.029 0.000 0.803 15 E CB -0.797 28.890 29.700 -0.022 0.000 0.755 15 E HN 0.656 nan 8.360 nan 0.000 0.453 16 A N 1.264 124.051 122.820 -0.056 0.000 1.933 16 A HA -0.143 4.180 4.320 0.005 0.000 0.218 16 A C 2.382 179.919 177.584 -0.078 0.000 1.175 16 A CA 1.077 53.078 52.037 -0.059 0.000 0.628 16 A CB -0.698 18.268 19.000 -0.056 0.000 0.814 16 A HN 0.166 nan 8.150 nan 0.000 0.444 17 L N -0.927 120.215 121.223 -0.134 0.000 2.056 17 L HA -0.174 4.170 4.340 0.005 0.000 0.207 17 L C 2.656 179.485 176.870 -0.069 0.000 1.078 17 L CA 1.869 56.595 54.840 -0.190 0.000 0.749 17 L CB -0.340 41.394 42.059 -0.543 0.000 0.901 17 L HN 0.424 nan 8.230 nan 0.000 0.433 18 K N 0.104 120.491 120.400 -0.022 0.000 2.057 18 K HA -0.247 4.077 4.320 0.005 0.000 0.206 18 K C 2.068 178.669 176.600 0.001 0.000 1.050 18 K CA 1.615 57.942 56.287 0.067 0.000 0.935 18 K CB 0.052 32.596 32.500 0.074 0.000 0.715 18 K HN 0.254 nan 8.250 nan 0.000 0.439 19 E N -0.178 120.009 120.200 -0.022 0.000 2.047 19 E HA -0.166 4.188 4.350 0.005 0.000 0.191 19 E C 1.736 178.308 176.600 -0.047 0.000 0.987 19 E CA 1.040 57.421 56.400 -0.032 0.000 0.799 19 E CB -0.106 29.576 29.700 -0.028 0.000 0.752 19 E HN 0.388 nan 8.360 nan 0.000 0.449 20 A N 0.280 123.069 122.820 -0.052 0.000 2.015 20 A HA -0.134 4.189 4.320 0.005 0.000 0.219 20 A C 2.261 179.785 177.584 -0.101 0.000 1.163 20 A CA 1.939 53.938 52.037 -0.062 0.000 0.646 20 A CB -0.662 18.307 19.000 -0.053 0.000 0.806 20 A HN 0.467 nan 8.150 nan 0.000 0.448 21 T N -3.497 110.976 114.554 -0.136 0.000 3.086 21 T HA 0.190 4.544 4.350 0.005 0.000 0.250 21 T C 1.452 175.960 174.700 -0.320 0.000 1.074 21 T CA 0.656 62.561 62.100 -0.325 0.000 0.988 21 T CB 0.110 68.688 68.868 -0.483 0.000 0.988 21 T HN 0.445 nan 8.240 nan 0.000 0.530 22 K N 1.591 121.901 120.400 -0.150 0.000 2.074 22 K HA -0.201 4.123 4.320 0.005 0.000 0.209 22 K C 2.302 178.870 176.600 -0.052 0.000 1.048 22 K CA 1.771 58.008 56.287 -0.085 0.000 0.926 22 K CB -0.119 32.350 32.500 -0.051 0.000 0.713 22 K HN 0.577 nan 8.250 nan 0.000 0.444 23 E N 0.131 120.289 120.200 -0.070 0.000 2.031 23 E HA -0.173 4.180 4.350 0.005 0.000 0.193 23 E C 1.890 178.462 176.600 -0.045 0.000 0.994 23 E CA 1.750 58.126 56.400 -0.040 0.000 0.800 23 E CB 0.010 29.686 29.700 -0.039 0.000 0.752 23 E HN 0.278 nan 8.360 nan 0.000 0.447 24 V N -0.652 119.187 119.914 -0.124 0.000 2.490 24 V HA -0.225 3.899 4.120 0.005 0.000 0.250 24 V C 2.526 178.589 176.094 -0.051 0.000 1.061 24 V CA 2.189 64.422 62.300 -0.112 0.000 1.064 24 V CB -0.975 30.749 31.823 -0.165 0.000 0.670 24 V HN 0.392 nan 8.190 nan 0.000 0.461 25 H N 1.232 120.150 119.070 -0.252 0.000 2.353 25 H HA -0.126 4.433 4.556 0.005 0.000 0.300 25 H C 2.289 177.678 175.328 0.101 0.000 1.090 25 H CA 2.303 58.374 56.048 0.039 0.000 1.327 25 H CB -0.272 29.502 29.762 0.019 0.000 1.383 25 H HN 0.505 nan 8.280 nan 0.000 0.508 26 T N 1.118 115.779 114.554 0.177 0.000 2.746 26 T HA -0.157 4.197 4.350 0.005 0.000 0.267 26 T C 2.092 176.841 174.700 0.082 0.000 1.039 26 T CA 1.437 63.615 62.100 0.130 0.000 1.142 26 T CB -0.133 68.789 68.868 0.090 0.000 0.866 26 T HN 0.483 nan 8.240 nan 0.000 0.444 27 Q N 0.523 120.363 119.800 0.067 0.000 2.096 27 Q HA -0.095 4.248 4.340 0.005 0.000 0.204 27 Q C 2.739 178.796 176.000 0.094 0.000 0.982 27 Q CA 1.522 57.367 55.803 0.069 0.000 0.850 27 Q CB -0.343 28.429 28.738 0.057 0.000 0.901 27 Q HN 0.570 nan 8.270 nan 0.000 0.422 28 A N 1.294 124.177 122.820 0.105 0.000 1.902 28 A HA -0.237 4.087 4.320 0.005 0.000 0.217 28 A C 1.801 179.439 177.584 0.090 0.000 1.181 28 A CA 1.567 53.691 52.037 0.144 0.000 0.623 28 A CB -0.441 18.642 19.000 0.138 0.000 0.818 28 A HN 0.355 nan 8.150 nan 0.000 0.443 29 E N -0.175 120.038 120.200 0.023 0.000 2.204 29 E HA -0.140 4.214 4.350 0.005 0.000 0.195 29 E C 1.280 177.917 176.600 0.061 0.000 0.990 29 E CA 0.928 57.351 56.400 0.039 0.000 0.821 29 E CB -0.139 29.606 29.700 0.075 0.000 0.750 29 E HN 0.536 nan 8.360 nan 0.000 0.477 30 N N 0.398 119.141 118.700 0.072 0.000 2.422 30 N HA 0.040 4.783 4.740 0.005 0.000 0.181 30 N C 0.009 175.568 175.510 0.082 0.000 1.080 30 N CA 0.094 53.186 53.050 0.069 0.000 0.893 30 N CB 0.296 38.821 38.487 0.063 0.000 0.973 30 N HN 0.006 nan 8.380 nan 0.000 0.456 31 A N 1.177 124.063 122.820 0.111 0.000 2.511 31 A HA -0.032 4.292 4.320 0.005 0.000 0.242 31 A C 1.427 179.084 177.584 0.122 0.000 1.069 31 A CA -0.115 52.011 52.037 0.149 0.000 0.763 31 A CB 0.360 19.516 19.000 0.259 0.000 1.001 31 A HN 0.315 nan 8.150 nan 0.000 0.498 32 E N 1.766 122.044 120.200 0.130 0.000 2.070 32 E HA -0.250 4.104 4.350 0.005 0.000 0.197 32 E C 1.376 178.041 176.600 0.109 0.000 1.004 32 E CA 1.945 58.410 56.400 0.108 0.000 0.805 32 E CB -0.192 29.579 29.700 0.118 0.000 0.744 32 E HN 0.828 nan 8.360 nan 0.000 0.451 33 F N 0.400 120.359 119.950 0.016 0.000 2.126 33 F HA -0.244 4.286 4.527 0.005 0.000 0.299 33 F C 2.199 177.947 175.800 -0.086 0.000 1.096 33 F CA 1.431 59.411 58.000 -0.034 0.000 1.255 33 F CB 0.012 38.968 39.000 -0.073 0.000 0.997 33 F HN 0.101 nan 8.300 nan 0.000 0.479 34 M N -0.168 119.413 119.600 -0.031 0.000 2.200 34 M HA -0.113 4.370 4.480 0.005 0.000 0.265 34 M C 2.188 178.479 176.300 -0.015 0.000 1.066 34 M CA 1.446 56.689 55.300 -0.095 0.000 1.127 34 M CB -1.198 31.340 32.600 -0.102 0.000 1.379 34 M HN 0.139 nan 8.290 nan 0.000 0.420 35 R N 0.521 121.022 120.500 0.002 0.000 2.083 35 R HA -0.153 4.191 4.340 0.005 0.000 0.237 35 R C 1.932 178.218 176.300 -0.024 0.000 1.137 35 R CA 1.862 57.967 56.100 0.007 0.000 0.951 35 R CB -0.616 29.694 30.300 0.016 0.000 0.851 35 R HN 0.568 nan 8.270 nan 0.000 0.434 36 N N -0.117 118.540 118.700 -0.072 0.000 2.120 36 N HA -0.180 4.563 4.740 0.005 0.000 0.188 36 N C 1.630 177.049 175.510 -0.152 0.000 1.024 36 N CA 1.056 54.030 53.050 -0.126 0.000 0.852 36 N CB -0.211 38.169 38.487 -0.177 0.000 1.003 36 N HN 0.073 nan 8.380 nan 0.000 0.424 37 F N 2.021 121.764 119.950 -0.344 0.000 2.102 37 F HA -0.176 4.352 4.527 0.002 0.000 0.298 37 F C 2.607 178.324 175.800 -0.139 0.000 1.105 37 F CA 1.461 59.289 58.000 -0.287 0.000 1.239 37 F CB -0.214 38.594 39.000 -0.320 0.000 0.991 37 F HN 0.014 nan 8.300 nan 0.000 0.474 38 Q N -0.181 119.710 119.800 0.152 0.000 2.226 38 Q HA -0.204 4.139 4.340 0.005 0.000 0.204 38 Q C 1.190 177.180 176.000 -0.015 0.000 0.975 38 Q CA 1.287 57.152 55.803 0.103 0.000 0.866 38 Q CB 0.012 28.811 28.738 0.101 0.000 0.915 38 Q HN 0.150 nan 8.270 nan 0.000 0.440 39 K N -0.980 119.388 120.400 -0.054 0.000 2.437 39 K HA 0.158 4.481 4.320 0.005 0.000 0.198 39 K C 0.314 176.842 176.600 -0.119 0.000 1.024 39 K CA 0.607 56.852 56.287 -0.071 0.000 1.148 39 K CB 0.498 32.968 32.500 -0.051 0.000 0.860 39 K HN 0.325 nan 8.250 nan 0.000 0.515 40 G N 0.919 109.602 108.800 -0.195 0.000 2.176 40 G HA2 -0.276 3.687 3.960 0.005 0.000 0.252 40 G HA3 -0.276 3.687 3.960 0.005 0.000 0.252 40 G C 0.497 175.267 174.900 -0.217 0.000 1.024 40 G CA 0.169 45.123 45.100 -0.243 0.000 0.755 40 G HN 0.277 nan 8.290 nan 0.000 0.507 41 Q N -0.909 118.763 119.800 -0.213 0.000 2.360 41 Q HA 0.257 4.600 4.340 0.005 0.000 0.202 41 Q C 1.374 177.268 176.000 -0.177 0.000 0.915 41 Q CA 0.061 55.767 55.803 -0.162 0.000 0.943 41 Q CB 0.706 29.371 28.738 -0.122 0.000 1.064 41 Q HN 0.559 nan 8.270 nan 0.000 0.511 42 V N 2.807 122.568 119.914 -0.254 0.000 2.637 42 V HA 0.092 4.215 4.120 0.005 0.000 0.296 42 V C 0.455 176.486 176.094 -0.104 0.000 1.046 42 V CA 0.234 62.422 62.300 -0.186 0.000 1.066 42 V CB 1.065 32.772 31.823 -0.194 0.000 0.968 42 V HN 0.418 nan 8.190 nan 0.000 0.483 43 T N 3.995 118.535 114.554 -0.023 0.000 2.912 43 T HA 0.405 4.758 4.350 0.005 0.000 0.280 43 T C 1.188 175.903 174.700 0.026 0.000 0.989 43 T CA -0.549 61.549 62.100 -0.002 0.000 0.995 43 T CB 0.958 69.839 68.868 0.021 0.000 1.077 43 T HN 0.620 nan 8.240 nan 0.000 0.531 44 R N 0.207 120.722 120.500 0.024 0.000 2.091 44 R HA -0.119 4.224 4.340 0.005 0.000 0.238 44 R C 1.856 178.157 176.300 0.001 0.000 1.136 44 R CA 1.933 58.048 56.100 0.024 0.000 0.959 44 R CB -0.507 29.866 30.300 0.122 0.000 0.856 44 R HN 0.679 nan 8.270 nan 0.000 0.437 45 D N -0.469 119.950 120.400 0.032 0.000 2.123 45 D HA -0.121 4.522 4.640 0.005 0.000 0.196 45 D C 1.863 178.211 176.300 0.081 0.000 0.992 45 D CA 1.602 55.627 54.000 0.040 0.000 0.833 45 D CB -0.554 40.283 40.800 0.061 0.000 0.954 45 D HN 0.391 nan 8.370 nan 0.000 0.455 46 G N -0.421 108.461 108.800 0.137 0.000 2.402 46 G HA2 -0.263 3.700 3.960 0.005 0.000 0.216 46 G HA3 -0.263 3.700 3.960 0.005 0.000 0.216 46 G C 1.526 176.591 174.900 0.274 0.000 1.162 46 G CA 0.257 45.512 45.100 0.258 0.000 0.777 46 G HN 0.245 nan 8.290 nan 0.000 0.539 47 F N 1.490 121.451 119.950 0.018 0.000 2.134 47 F HA 0.062 4.591 4.527 0.003 0.000 0.299 47 F C 2.701 178.357 175.800 -0.240 0.000 1.097 47 F CA 1.636 59.592 58.000 -0.073 0.000 1.264 47 F CB -0.040 38.801 39.000 -0.264 0.000 1.001 47 F HN 0.024 nan 8.300 nan 0.000 0.479 48 K N 0.184 120.433 120.400 -0.253 0.000 2.063 48 K HA -0.193 4.130 4.320 0.005 0.000 0.208 48 K C 2.130 178.724 176.600 -0.010 0.000 1.048 48 K CA 1.803 57.928 56.287 -0.270 0.000 0.928 48 K CB -0.494 31.822 32.500 -0.306 0.000 0.713 48 K HN 0.334 nan 8.250 nan 0.000 0.442 49 L N 0.555 121.801 121.223 0.039 0.000 2.042 49 L HA -0.229 4.115 4.340 0.005 0.000 0.210 49 L C 2.342 179.196 176.870 -0.027 0.000 1.076 49 L CA 1.040 55.920 54.840 0.067 0.000 0.749 49 L CB -0.445 41.654 42.059 0.066 0.000 0.893 49 L HN 0.035 nan 8.230 nan 0.000 0.432 50 V N -0.501 119.351 119.914 -0.103 0.000 2.255 50 V HA -0.340 3.784 4.120 0.005 0.000 0.247 50 V C 2.588 178.519 176.094 -0.272 0.000 1.051 50 V CA 1.734 63.927 62.300 -0.179 0.000 1.018 50 V CB -0.429 31.299 31.823 -0.160 0.000 0.641 50 V HN 0.376 nan 8.190 nan 0.000 0.445 51 M N -0.211 119.148 119.600 -0.402 0.000 2.108 51 M HA -0.150 4.333 4.480 0.005 0.000 0.261 51 M C 2.425 178.624 176.300 -0.167 0.000 1.066 51 M CA 2.285 57.362 55.300 -0.371 0.000 1.107 51 M CB -1.547 30.816 32.600 -0.395 0.000 1.356 51 M HN 0.424 nan 8.290 nan 0.000 0.406 52 A N 0.030 122.820 122.820 -0.049 0.000 1.902 52 A HA -0.131 4.192 4.320 0.005 0.000 0.217 52 A C 2.508 180.116 177.584 0.040 0.000 1.181 52 A CA 2.209 54.236 52.037 -0.016 0.000 0.623 52 A CB -0.858 18.169 19.000 0.046 0.000 0.818 52 A HN 0.496 nan 8.150 nan 0.000 0.443 53 S N 0.099 115.830 115.700 0.052 0.000 2.353 53 S HA -0.163 4.310 4.470 0.005 0.000 0.222 53 S C 1.847 176.422 174.600 -0.042 0.000 1.035 53 S CA 1.646 59.886 58.200 0.068 0.000 1.025 53 S CB -0.589 62.603 63.200 -0.013 0.000 0.902 53 S HN 0.500 nan 8.310 nan 0.000 0.440 54 L N -0.059 121.079 121.223 -0.142 0.000 2.042 54 L HA -0.184 4.160 4.340 0.005 0.000 0.210 54 L C 2.389 179.223 176.870 -0.060 0.000 1.076 54 L CA 1.763 56.491 54.840 -0.187 0.000 0.749 54 L CB -0.657 41.163 42.059 -0.399 0.000 0.893 54 L HN 0.357 nan 8.230 nan 0.000 0.432 55 Y N 0.477 120.664 120.300 -0.188 0.000 2.097 55 Y HA -0.328 4.225 4.550 0.004 0.000 0.282 55 Y C 2.616 178.428 175.900 -0.147 0.000 1.152 55 Y CA 2.010 60.010 58.100 -0.168 0.000 1.136 55 Y CB -0.520 37.786 38.460 -0.257 0.000 0.975 55 Y HN 0.193 nan 8.280 nan 0.000 0.498 56 H N -0.473 118.502 119.070 -0.157 0.000 2.352 56 H HA -0.159 4.400 4.556 0.006 0.000 0.299 56 H C 2.264 177.395 175.328 -0.328 0.000 1.097 56 H CA 2.063 57.944 56.048 -0.277 0.000 1.311 56 H CB -0.214 29.519 29.762 -0.049 0.000 1.377 56 H HN 0.359 nan 8.280 nan 0.000 0.504 57 I N -0.423 119.997 120.570 -0.249 0.000 2.202 57 I HA -0.294 3.879 4.170 0.005 0.000 0.242 57 I C 1.639 177.468 176.117 -0.479 0.000 1.091 57 I CA 1.228 62.207 61.300 -0.535 0.000 1.368 57 I CB -0.223 37.270 38.000 -0.845 0.000 1.058 57 I HN 0.241 nan 8.210 nan 0.000 0.410 58 Y N 0.184 120.292 120.300 -0.320 0.000 2.293 58 Y HA -0.166 4.388 4.550 0.006 0.000 0.291 58 Y C 2.488 178.262 175.900 -0.211 0.000 1.137 58 Y CA 0.978 58.944 58.100 -0.225 0.000 1.202 58 Y CB -0.715 37.666 38.460 -0.131 0.000 0.990 58 Y HN -0.096 nan 8.280 nan 0.000 0.537 59 V N -0.286 119.512 119.914 -0.194 0.000 2.282 59 V HA -0.388 3.735 4.120 0.005 0.000 0.249 59 V C 2.482 178.504 176.094 -0.120 0.000 1.057 59 V CA 2.000 64.174 62.300 -0.210 0.000 1.032 59 V CB -1.338 30.235 31.823 -0.416 0.000 0.645 59 V HN 0.461 nan 8.190 nan 0.000 0.447 60 A N -0.509 122.193 122.820 -0.196 0.000 1.873 60 A HA -0.152 4.171 4.320 0.005 0.000 0.215 60 A C 2.137 179.539 177.584 -0.303 0.000 1.186 60 A CA 1.915 53.764 52.037 -0.313 0.000 0.616 60 A CB -0.583 18.110 19.000 -0.512 0.000 0.823 60 A HN 0.447 nan 8.150 nan 0.000 0.442 61 L N 0.260 121.331 121.223 -0.252 0.000 2.012 61 L HA -0.164 4.179 4.340 0.005 0.000 0.210 61 L C 2.083 178.946 176.870 -0.011 0.000 1.073 61 L CA 2.542 57.286 54.840 -0.159 0.000 0.748 61 L CB -0.703 41.245 42.059 -0.186 0.000 0.891 61 L HN 0.527 nan 8.230 nan 0.000 0.431 62 E N -0.877 119.370 120.200 0.078 0.000 2.208 62 E HA -0.169 4.185 4.350 0.005 0.000 0.193 62 E C 2.011 178.666 176.600 0.091 0.000 0.988 62 E CA 0.887 57.386 56.400 0.166 0.000 0.828 62 E CB -0.024 29.821 29.700 0.242 0.000 0.763 62 E HN 0.615 nan 8.360 nan 0.000 0.478 63 E N 0.764 120.990 120.200 0.043 0.000 2.051 63 E HA -0.183 4.170 4.350 0.005 0.000 0.192 63 E C 1.933 178.543 176.600 0.016 0.000 0.991 63 E CA 0.793 57.221 56.400 0.047 0.000 0.799 63 E CB 0.110 29.866 29.700 0.094 0.000 0.748 63 E HN 0.174 nan 8.360 nan 0.000 0.449 64 E N 0.596 120.780 120.200 -0.027 0.000 2.106 64 E HA -0.123 4.231 4.350 0.005 0.000 0.192 64 E C 2.163 178.667 176.600 -0.160 0.000 0.984 64 E CA 0.544 56.898 56.400 -0.076 0.000 0.806 64 E CB -0.146 29.484 29.700 -0.117 0.000 0.750 64 E HN 0.360 nan 8.360 nan 0.000 0.458 65 I N 1.372 121.847 120.570 -0.159 0.000 2.179 65 I HA -0.243 3.930 4.170 0.005 0.000 0.242 65 I C 2.280 178.315 176.117 -0.136 0.000 1.088 65 I CA 1.078 62.229 61.300 -0.249 0.000 1.357 65 I CB -0.184 37.840 38.000 0.039 0.000 1.051 65 I HN 0.004 nan 8.210 nan 0.000 0.409 66 E N 0.551 120.740 120.200 -0.019 0.000 2.110 66 E HA -0.239 4.115 4.350 0.005 0.000 0.193 66 E C 2.163 178.711 176.600 -0.086 0.000 0.988 66 E CA 0.921 57.303 56.400 -0.030 0.000 0.804 66 E CB -0.376 29.347 29.700 0.037 0.000 0.745 66 E HN 0.420 nan 8.360 nan 0.000 0.458 67 R N 0.736 121.193 120.500 -0.072 0.000 2.105 67 R HA -0.107 4.236 4.340 0.005 0.000 0.239 67 R C 0.718 176.964 176.300 -0.091 0.000 1.135 67 R CA 1.582 57.642 56.100 -0.065 0.000 0.967 67 R CB -0.000 30.274 30.300 -0.043 0.000 0.861 67 R HN 0.087 nan 8.270 nan 0.000 0.442 68 N N -0.286 118.331 118.700 -0.139 0.000 2.187 68 N HA 0.004 4.747 4.740 0.005 0.000 0.212 68 N C 0.599 176.048 175.510 -0.102 0.000 1.152 68 N CA -0.176 52.804 53.050 -0.117 0.000 0.872 68 N CB 0.730 39.133 38.487 -0.139 0.000 1.025 68 N HN 0.260 nan 8.380 nan 0.000 0.514 69 K N 0.799 121.068 120.400 -0.218 0.000 2.280 69 K HA -0.053 4.270 4.320 0.005 0.000 0.202 69 K C 0.666 177.137 176.600 -0.215 0.000 1.047 69 K CA 1.117 57.175 56.287 -0.381 0.000 0.942 69 K CB 0.148 32.022 32.500 -1.044 0.000 0.739 69 K HN 0.173 nan 8.250 nan 0.000 0.457 70 E N 1.207 121.331 120.200 -0.126 0.000 2.447 70 E HA 0.023 4.376 4.350 0.005 0.000 0.195 70 E C 0.198 176.787 176.600 -0.017 0.000 1.028 70 E CA 0.051 56.412 56.400 -0.065 0.000 0.876 70 E CB 0.503 30.170 29.700 -0.055 0.000 0.885 70 E HN 0.215 nan 8.360 nan 0.000 0.500 71 S N 1.994 117.699 115.700 0.008 0.000 2.564 71 S HA 0.092 4.565 4.470 0.005 0.000 0.278 71 S C -1.730 172.899 174.600 0.049 0.000 1.333 71 S CA -1.416 56.804 58.200 0.033 0.000 1.048 71 S CB 1.059 64.290 63.200 0.052 0.000 0.900 71 S HN -0.205 nan 8.310 nan 0.000 0.505 72 P HA -0.088 nan 4.420 nan 0.000 0.221 72 P C 1.252 178.574 177.300 0.037 0.000 1.145 72 P CA 0.833 63.947 63.100 0.022 0.000 0.795 72 P CB -0.228 31.479 31.700 0.012 0.000 0.775 73 V N -6.169 113.788 119.914 0.072 0.000 3.306 73 V HA 0.065 4.189 4.120 0.005 0.000 0.264 73 V C 1.531 177.728 176.094 0.171 0.000 1.149 73 V CA 1.242 63.601 62.300 0.098 0.000 1.143 73 V CB -1.159 30.727 31.823 0.105 0.000 0.767 73 V HN -0.016 nan 8.190 nan 0.000 0.476 74 F N 0.068 120.029 119.950 0.019 0.000 2.754 74 F HA 0.628 5.158 4.527 0.005 0.000 0.316 74 F C 2.275 178.096 175.800 0.034 0.000 0.959 74 F CA 0.417 58.444 58.000 0.044 0.000 1.148 74 F CB 0.133 39.170 39.000 0.061 0.000 0.951 74 F HN 0.081 nan 8.300 nan 0.000 0.625 75 A N 1.581 124.454 122.820 0.087 0.000 1.927 75 A HA -0.191 4.132 4.320 0.005 0.000 0.220 75 A C -0.436 177.091 177.584 -0.094 0.000 1.185 75 A CA 2.396 54.448 52.037 0.025 0.000 0.639 75 A CB -2.150 16.853 19.000 0.004 0.000 0.820 75 A HN 0.350 nan 8.150 nan 0.000 0.451 76 P HA -0.110 nan 4.420 nan 0.000 0.217 76 P C 1.105 178.227 177.300 -0.297 0.000 1.148 76 P CA 1.787 64.769 63.100 -0.197 0.000 0.828 76 P CB -0.185 31.421 31.700 -0.157 0.000 0.783 77 V N -6.038 113.620 119.914 -0.427 0.000 3.342 77 V HA 0.212 4.335 4.120 0.005 0.000 0.322 77 V C 0.137 176.120 176.094 -0.184 0.000 1.370 77 V CA -0.704 61.336 62.300 -0.433 0.000 1.170 77 V CB -1.671 29.712 31.823 -0.733 0.000 1.101 77 V HN -0.071 nan 8.190 nan 0.000 0.442 78 Y N 1.846 121.936 120.300 -0.350 0.000 2.539 78 Y HA 0.616 5.171 4.550 0.008 0.000 0.352 78 Y C -0.661 175.088 175.900 -0.252 0.000 1.004 78 Y CA -1.898 56.187 58.100 -0.024 0.000 1.278 78 Y CB 0.506 39.007 38.460 0.068 0.000 1.136 78 Y HN 0.278 nan 8.280 nan 0.000 0.528 79 F N 8.947 128.848 119.950 -0.082 0.000 2.584 79 F HA 0.326 4.859 4.527 0.011 0.000 0.328 79 F C -1.754 173.915 175.800 -0.218 0.000 1.407 79 F CA -1.862 56.087 58.000 -0.085 0.000 1.145 79 F CB 0.883 40.044 39.000 0.269 0.000 1.440 79 F HN 0.392 nan 8.300 nan 0.000 0.580 80 P HA -0.160 nan 4.420 nan 0.000 0.216 80 P C 1.247 178.555 177.300 0.014 0.000 1.153 80 P CA 1.567 64.535 63.100 -0.220 0.000 0.848 80 P CB 0.525 31.994 31.700 -0.386 0.000 0.787 81 E N 0.428 120.633 120.200 0.008 0.000 2.106 81 E HA -0.162 4.191 4.350 0.005 0.000 0.192 81 E C 1.965 178.640 176.600 0.125 0.000 0.984 81 E CA 1.173 57.642 56.400 0.114 0.000 0.806 81 E CB -0.507 29.229 29.700 0.061 0.000 0.750 81 E HN 0.373 nan 8.360 nan 0.000 0.458 82 E N 0.228 120.453 120.200 0.042 0.000 2.107 82 E HA -0.016 4.338 4.350 0.005 0.000 0.191 82 E C 1.995 178.469 176.600 -0.211 0.000 0.982 82 E CA 0.653 56.966 56.400 -0.144 0.000 0.809 82 E CB 0.050 29.559 29.700 -0.318 0.000 0.756 82 E HN 0.174 nan 8.360 nan 0.000 0.459 83 L N 0.242 121.371 121.223 -0.157 0.000 2.642 83 L HA 0.111 4.455 4.340 0.005 0.000 0.233 83 L C 0.677 177.517 176.870 -0.050 0.000 1.077 83 L CA -0.289 54.419 54.840 -0.220 0.000 0.879 83 L CB -0.095 41.513 42.059 -0.752 0.000 1.151 83 L HN 0.288 nan 8.230 nan 0.000 0.495 84 H N 0.610 119.643 119.070 -0.062 0.000 3.001 84 H HA 0.063 4.623 4.556 0.007 0.000 0.334 84 H C 0.076 175.334 175.328 -0.117 0.000 1.034 84 H CA 0.120 56.173 56.048 0.009 0.000 1.420 84 H CB 0.899 30.675 29.762 0.023 0.000 1.405 84 H HN 0.084 nan 8.280 nan 0.000 0.593 85 R N 2.787 123.161 120.500 -0.210 0.000 2.419 85 R HA 0.024 4.367 4.340 0.005 0.000 0.235 85 R C 2.067 178.227 176.300 -0.234 0.000 0.899 85 R CA -0.006 55.806 56.100 -0.479 0.000 1.048 85 R CB 0.001 29.706 30.300 -0.992 0.000 1.182 85 R HN 0.695 nan 8.270 nan 0.000 0.544 86 K N 1.401 121.779 120.400 -0.036 0.000 2.032 86 K HA -0.096 4.228 4.320 0.005 0.000 0.209 86 K C 1.841 178.507 176.600 0.109 0.000 1.048 86 K CA 1.740 58.075 56.287 0.080 0.000 0.927 86 K CB 0.004 32.580 32.500 0.127 0.000 0.712 86 K HN 0.061 nan 8.250 nan 0.000 0.441 87 A N 0.984 123.877 122.820 0.122 0.000 1.902 87 A HA -0.111 4.213 4.320 0.005 0.000 0.217 87 A C 2.326 179.911 177.584 0.002 0.000 1.181 87 A CA 1.942 54.037 52.037 0.097 0.000 0.623 87 A CB -0.786 18.310 19.000 0.159 0.000 0.818 87 A HN 0.523 nan 8.150 nan 0.000 0.443 88 A N -0.451 122.322 122.820 -0.078 0.000 1.933 88 A HA -0.009 4.315 4.320 0.005 0.000 0.218 88 A C 2.141 179.705 177.584 -0.033 0.000 1.175 88 A CA 1.475 53.456 52.037 -0.094 0.000 0.628 88 A CB -0.540 18.341 19.000 -0.199 0.000 0.814 88 A HN 0.466 nan 8.150 nan 0.000 0.444 89 L N -0.776 120.440 121.223 -0.013 0.000 2.156 89 L HA -0.159 4.184 4.340 0.005 0.000 0.208 89 L C 2.518 179.273 176.870 -0.192 0.000 1.095 89 L CA 1.302 56.125 54.840 -0.029 0.000 0.770 89 L CB -0.454 41.627 42.059 0.035 0.000 0.914 89 L HN 0.456 nan 8.230 nan 0.000 0.439 90 E N -0.486 119.604 120.200 -0.183 0.000 2.051 90 E HA -0.239 4.115 4.350 0.005 0.000 0.192 90 E C 2.263 178.583 176.600 -0.465 0.000 0.991 90 E CA 0.944 57.059 56.400 -0.476 0.000 0.799 90 E CB -0.045 29.620 29.700 -0.059 0.000 0.748 90 E HN 0.437 nan 8.360 nan 0.000 0.449 91 Q N 0.845 120.532 119.800 -0.188 0.000 2.061 91 Q HA -0.199 4.144 4.340 0.005 0.000 0.204 91 Q C 1.794 177.730 176.000 -0.107 0.000 0.984 91 Q CA 1.354 57.086 55.803 -0.118 0.000 0.846 91 Q CB -0.308 28.398 28.738 -0.054 0.000 0.902 91 Q HN 0.329 nan 8.270 nan 0.000 0.421 92 D N 0.353 120.724 120.400 -0.048 0.000 2.144 92 D HA -0.067 4.577 4.640 0.005 0.000 0.200 92 D C 2.154 178.578 176.300 0.208 0.000 0.978 92 D CA 0.622 54.711 54.000 0.149 0.000 0.833 92 D CB -0.162 40.821 40.800 0.306 0.000 0.961 92 D HN 0.188 nan 8.370 nan 0.000 0.470 93 L N 0.626 121.764 121.223 -0.142 0.000 2.141 93 L HA -0.075 4.268 4.340 0.005 0.000 0.209 93 L C 2.468 179.171 176.870 -0.280 0.000 1.094 93 L CA 0.802 55.523 54.840 -0.198 0.000 0.763 93 L CB -0.349 41.273 42.059 -0.729 0.000 0.908 93 L HN -0.032 nan 8.230 nan 0.000 0.437 94 A N -0.068 122.400 122.820 -0.586 0.000 1.972 94 A HA -0.266 4.058 4.320 0.005 0.000 0.219 94 A C 2.136 179.738 177.584 0.029 0.000 1.169 94 A CA 1.493 53.403 52.037 -0.211 0.000 0.635 94 A CB -0.695 18.239 19.000 -0.109 0.000 0.810 94 A HN 0.428 nan 8.150 nan 0.000 0.446 95 F N -1.082 118.792 119.950 -0.126 0.000 2.084 95 F HA -0.105 4.427 4.527 0.009 0.000 0.296 95 F C 1.959 177.658 175.800 -0.169 0.000 1.111 95 F CA 1.592 59.472 58.000 -0.200 0.000 1.224 95 F CB -0.512 38.264 39.000 -0.373 0.000 0.991 95 F HN 0.354 nan 8.300 nan 0.000 0.471 96 W N -1.528 119.733 121.300 -0.065 0.000 2.436 96 W HA -0.125 4.536 4.660 0.002 0.000 0.284 96 W C 1.473 177.811 176.519 -0.301 0.000 1.225 96 W CA 1.042 58.255 57.345 -0.219 0.000 1.271 96 W CB -0.343 29.131 29.460 0.024 0.000 1.114 96 W HN 0.048 nan 8.180 nan 0.000 0.559 97 Y N -0.770 119.624 120.300 0.155 0.000 2.500 97 Y HA 0.404 4.957 4.550 0.005 0.000 0.246 97 Y C 1.321 177.294 175.900 0.121 0.000 1.146 97 Y CA 0.250 58.440 58.100 0.150 0.000 1.230 97 Y CB 0.394 38.984 38.460 0.217 0.000 1.214 97 Y HN -0.082 nan 8.280 nan 0.000 0.526 98 G N 0.917 109.843 108.800 0.210 0.000 2.698 98 G HA2 -0.233 3.730 3.960 0.005 0.000 0.225 98 G HA3 -0.233 3.730 3.960 0.005 0.000 0.225 98 G C -2.097 172.962 174.900 0.264 0.000 1.345 98 G CA -0.527 44.665 45.100 0.154 0.000 0.871 98 G HN 0.035 nan 8.290 nan 0.000 0.540 99 P HA -0.015 nan 4.420 nan 0.000 0.219 99 P C 1.545 178.917 177.300 0.119 0.000 1.146 99 P CA 1.308 64.516 63.100 0.180 0.000 0.808 99 P CB -0.013 31.743 31.700 0.093 0.000 0.779 100 R N -0.602 119.951 120.500 0.087 0.000 2.449 100 R HA 0.058 4.401 4.340 0.005 0.000 0.262 100 R C 1.781 178.047 176.300 -0.058 0.000 1.006 100 R CA -0.168 55.917 56.100 -0.025 0.000 1.104 100 R CB -0.558 29.742 30.300 0.000 0.000 1.206 100 R HN 0.428 nan 8.270 nan 0.000 0.538 101 W N 0.674 121.967 121.300 -0.011 0.000 2.321 101 W HA -0.285 4.380 4.660 0.008 0.000 0.306 101 W C 1.144 177.555 176.519 -0.179 0.000 1.217 101 W CA 1.054 58.357 57.345 -0.070 0.000 1.257 101 W CB -0.696 28.739 29.460 -0.041 0.000 1.145 101 W HN 0.204 nan 8.180 nan 0.000 0.509 102 Q N 1.135 120.269 119.800 -1.110 0.000 2.226 102 Q HA -0.188 4.155 4.340 0.005 0.000 0.204 102 Q C 2.041 177.790 176.000 -0.419 0.000 0.975 102 Q CA 2.340 57.531 55.803 -1.020 0.000 0.866 102 Q CB -0.113 27.887 28.738 -1.229 0.000 0.915 102 Q HN 0.469 nan 8.270 nan 0.000 0.440 103 E N -0.890 119.128 120.200 -0.304 0.000 2.230 103 E HA -0.082 4.271 4.350 0.005 0.000 0.192 103 E C 1.708 178.260 176.600 -0.080 0.000 0.987 103 E CA 1.071 57.380 56.400 -0.153 0.000 0.841 103 E CB 0.518 30.147 29.700 -0.117 0.000 0.783 103 E HN 0.395 nan 8.360 nan 0.000 0.481 104 V N -0.458 119.413 119.914 -0.072 0.000 3.621 104 V HA 0.199 4.322 4.120 0.005 0.000 0.263 104 V C 1.041 177.094 176.094 -0.067 0.000 1.272 104 V CA -0.451 61.844 62.300 -0.008 0.000 1.080 104 V CB -0.683 31.191 31.823 0.085 0.000 0.816 104 V HN 0.143 nan 8.190 nan 0.000 0.451 105 I N 1.008 121.444 120.570 -0.222 0.000 2.752 105 I HA 0.376 4.550 4.170 0.005 0.000 0.287 105 I C -1.698 174.410 176.117 -0.014 0.000 1.188 105 I CA -1.536 59.547 61.300 -0.361 0.000 1.427 105 I CB -0.228 37.518 38.000 -0.423 0.000 1.365 105 I HN 0.056 nan 8.210 nan 0.000 0.585 106 P HA 0.090 nan 4.420 nan 0.000 0.274 106 P C -1.444 176.030 177.300 0.291 0.000 1.231 106 P CA 0.169 63.364 63.100 0.158 0.000 0.790 106 P CB 0.591 32.381 31.700 0.149 0.000 0.951 107 Y N 1.633 121.932 120.300 -0.001 0.000 2.400 107 Y HA 0.283 4.836 4.550 0.005 0.000 0.335 107 Y C -0.245 175.583 175.900 -0.119 0.000 1.066 107 Y CA -0.659 57.337 58.100 -0.174 0.000 1.285 107 Y CB 0.530 38.799 38.460 -0.318 0.000 1.103 107 Y HN 0.412 nan 8.280 nan 0.000 0.490 108 T N 2.646 117.077 114.554 -0.204 0.000 2.881 108 T HA 0.421 4.775 4.350 0.005 0.000 0.278 108 T C -2.079 172.417 174.700 -0.340 0.000 0.982 108 T CA -2.140 59.833 62.100 -0.213 0.000 0.989 108 T CB 1.864 70.672 68.868 -0.100 0.000 1.058 108 T HN 0.280 nan 8.240 nan 0.000 0.529 109 P HA -0.025 nan 4.420 nan 0.000 0.216 109 P C 1.564 178.749 177.300 -0.191 0.000 1.150 109 P CA 1.423 64.388 63.100 -0.226 0.000 0.837 109 P CB -0.273 31.339 31.700 -0.146 0.000 0.786 110 A N -1.263 121.470 122.820 -0.144 0.000 1.968 110 A HA -0.139 4.184 4.320 0.005 0.000 0.217 110 A C 2.125 179.663 177.584 -0.076 0.000 1.169 110 A CA 1.481 53.455 52.037 -0.105 0.000 0.638 110 A CB -1.305 17.638 19.000 -0.094 0.000 0.812 110 A HN 0.109 nan 8.150 nan 0.000 0.446 111 M N -1.249 118.287 119.600 -0.107 0.000 2.117 111 M HA -0.199 4.284 4.480 0.005 0.000 0.262 111 M C 2.469 178.720 176.300 -0.081 0.000 1.065 111 M CA 1.879 57.150 55.300 -0.048 0.000 1.114 111 M CB -0.377 32.218 32.600 -0.009 0.000 1.361 111 M HN 0.552 nan 8.290 nan 0.000 0.408 112 Q N 0.494 120.084 119.800 -0.350 0.000 2.124 112 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 112 Q C 2.049 178.004 176.000 -0.075 0.000 0.977 112 Q CA 1.500 57.113 55.803 -0.316 0.000 0.850 112 Q CB 0.105 28.540 28.738 -0.504 0.000 0.901 112 Q HN 0.442 nan 8.270 nan 0.000 0.429 113 R N -0.959 119.498 120.500 -0.070 0.000 2.092 113 R HA -0.162 4.181 4.340 0.005 0.000 0.231 113 R C 2.148 178.475 176.300 0.045 0.000 1.119 113 R CA 1.346 57.430 56.100 -0.026 0.000 0.970 113 R CB -0.287 29.980 30.300 -0.054 0.000 0.864 113 R HN 0.308 nan 8.270 nan 0.000 0.440 114 Y N 1.006 121.250 120.300 -0.094 0.000 2.163 114 Y HA -0.144 4.409 4.550 0.005 0.000 0.288 114 Y C 2.124 177.953 175.900 -0.119 0.000 1.136 114 Y CA 0.703 58.741 58.100 -0.103 0.000 1.147 114 Y CB -0.503 37.883 38.460 -0.123 0.000 0.987 114 Y HN -0.247 nan 8.280 nan 0.000 0.509 115 V N 0.839 120.805 119.914 0.086 0.000 2.287 115 V HA -0.347 3.776 4.120 0.005 0.000 0.248 115 V C 2.481 178.597 176.094 0.037 0.000 1.053 115 V CA 2.392 64.691 62.300 -0.002 0.000 1.027 115 V CB -0.729 31.171 31.823 0.129 0.000 0.646 115 V HN 0.314 nan 8.190 nan 0.000 0.447 116 K N 0.133 120.586 120.400 0.088 0.000 2.032 116 K HA -0.282 4.041 4.320 0.005 0.000 0.209 116 K C 2.351 178.977 176.600 0.044 0.000 1.048 116 K CA 1.990 58.330 56.287 0.088 0.000 0.927 116 K CB -0.167 32.361 32.500 0.046 0.000 0.712 116 K HN 0.221 nan 8.250 nan 0.000 0.441 117 R N 1.029 121.536 120.500 0.012 0.000 2.081 117 R HA -0.025 4.318 4.340 0.005 0.000 0.235 117 R C 2.163 178.384 176.300 -0.132 0.000 1.131 117 R CA 1.354 57.439 56.100 -0.026 0.000 0.960 117 R CB -0.623 29.676 30.300 -0.001 0.000 0.856 117 R HN 0.295 nan 8.270 nan 0.000 0.436 118 L N -0.459 120.633 121.223 -0.220 0.000 2.042 118 L HA -0.233 4.111 4.340 0.005 0.000 0.210 118 L C 2.404 179.102 176.870 -0.287 0.000 1.076 118 L CA 1.483 56.093 54.840 -0.383 0.000 0.749 118 L CB -0.600 41.192 42.059 -0.444 0.000 0.893 118 L HN 0.368 nan 8.230 nan 0.000 0.432 119 H N -0.213 118.803 119.070 -0.089 0.000 2.389 119 H HA -0.113 4.447 4.556 0.006 0.000 0.299 119 H C 2.183 177.481 175.328 -0.049 0.000 1.081 119 H CA 1.271 57.282 56.048 -0.063 0.000 1.345 119 H CB -0.005 29.731 29.762 -0.043 0.000 1.393 119 H HN 0.445 nan 8.280 nan 0.000 0.520 120 E N 0.219 120.461 120.200 0.070 0.000 2.058 120 E HA -0.124 4.230 4.350 0.005 0.000 0.194 120 E C 2.429 179.041 176.600 0.020 0.000 0.997 120 E CA 1.290 57.712 56.400 0.037 0.000 0.801 120 E CB 0.058 29.773 29.700 0.026 0.000 0.746 120 E HN 0.099 nan 8.360 nan 0.000 0.450 121 V N 0.587 120.496 119.914 -0.009 0.000 2.295 121 V HA -0.195 3.928 4.120 0.005 0.000 0.246 121 V C 2.323 178.418 176.094 0.002 0.000 1.049 121 V CA 2.027 64.331 62.300 0.006 0.000 1.024 121 V CB -0.913 30.910 31.823 -0.000 0.000 0.648 121 V HN 0.445 nan 8.190 nan 0.000 0.447 122 G N -0.542 108.242 108.800 -0.027 0.000 2.422 122 G HA2 -0.199 3.764 3.960 0.005 0.000 0.218 122 G HA3 -0.199 3.764 3.960 0.005 0.000 0.218 122 G C 1.766 176.664 174.900 -0.002 0.000 1.140 122 G CA 0.521 45.602 45.100 -0.030 0.000 0.775 122 G HN 0.463 nan 8.290 nan 0.000 0.545 123 R N -0.582 119.930 120.500 0.020 0.000 2.156 123 R HA 0.089 4.433 4.340 0.005 0.000 0.207 123 R C 2.471 178.778 176.300 0.013 0.000 1.040 123 R CA 1.516 57.626 56.100 0.017 0.000 1.013 123 R CB 0.076 30.390 30.300 0.023 0.000 0.931 123 R HN 0.480 nan 8.270 nan 0.000 0.465 124 T N -2.367 112.197 114.554 0.018 0.000 2.958 124 T HA 0.083 4.436 4.350 0.005 0.000 0.256 124 T C 0.318 175.033 174.700 0.025 0.000 0.983 124 T CA -0.367 61.744 62.100 0.018 0.000 0.924 124 T CB 0.473 69.351 68.868 0.018 0.000 1.136 124 T HN 0.292 nan 8.240 nan 0.000 0.506 125 E N 1.387 121.606 120.200 0.032 0.000 3.832 125 E HA 0.267 4.620 4.350 0.005 0.000 0.250 125 E C -2.420 174.215 176.600 0.059 0.000 1.215 125 E CA -1.783 54.643 56.400 0.044 0.000 1.179 125 E CB 1.268 30.998 29.700 0.049 0.000 1.270 125 E HN 0.173 nan 8.360 nan 0.000 0.405 126 P HA -0.237 nan 4.420 nan 0.000 0.225 126 P C 1.211 178.581 177.300 0.117 0.000 1.148 126 P CA 1.098 64.233 63.100 0.059 0.000 0.779 126 P CB 0.231 31.950 31.700 0.031 0.000 0.780 127 E N 0.917 121.180 120.200 0.105 0.000 2.331 127 E HA -0.147 4.206 4.350 0.005 0.000 0.199 127 E C 1.584 178.269 176.600 0.142 0.000 1.008 127 E CA 0.942 57.413 56.400 0.118 0.000 0.843 127 E CB -1.043 28.704 29.700 0.078 0.000 0.761 127 E HN 0.367 nan 8.360 nan 0.000 0.507 128 L N 0.213 121.524 121.223 0.147 0.000 2.607 128 L HA 0.134 4.478 4.340 0.005 0.000 0.228 128 L C 2.108 179.134 176.870 0.259 0.000 1.123 128 L CA -0.279 54.665 54.840 0.173 0.000 0.890 128 L CB -0.118 42.031 42.059 0.150 0.000 1.103 128 L HN 0.035 nan 8.230 nan 0.000 0.468 129 L N 0.036 121.421 121.223 0.268 0.000 2.131 129 L HA -0.150 4.193 4.340 0.005 0.000 0.210 129 L C 2.392 179.564 176.870 0.503 0.000 1.092 129 L CA 1.398 56.422 54.840 0.307 0.000 0.759 129 L CB -0.331 41.786 42.059 0.096 0.000 0.903 129 L HN 0.072 nan 8.230 nan 0.000 0.435 130 V N -0.368 119.870 119.914 0.540 0.000 2.469 130 V HA -0.314 3.809 4.120 0.005 0.000 0.251 130 V C 2.546 178.885 176.094 0.407 0.000 1.064 130 V CA 1.823 64.415 62.300 0.486 0.000 1.066 130 V CB -0.519 31.451 31.823 0.245 0.000 0.667 130 V HN 0.571 nan 8.190 nan 0.000 0.461 131 A N -1.358 121.638 122.820 0.294 0.000 1.930 131 A HA -0.241 4.082 4.320 0.005 0.000 0.217 131 A C 1.897 179.594 177.584 0.188 0.000 1.175 131 A CA 2.082 54.243 52.037 0.207 0.000 0.627 131 A CB -0.819 18.223 19.000 0.070 0.000 0.815 131 A HN 0.775 nan 8.150 nan 0.000 0.443 132 H N -0.898 118.327 119.070 0.258 0.000 2.403 132 H HA 0.212 4.771 4.556 0.005 0.000 0.298 132 H C 2.423 177.860 175.328 0.181 0.000 1.059 132 H CA 1.260 57.418 56.048 0.184 0.000 1.363 132 H CB -0.000 29.838 29.762 0.127 0.000 1.410 132 H HN 0.511 nan 8.280 nan 0.000 0.528 133 A N 0.299 123.393 122.820 0.457 0.000 1.898 133 A HA -0.214 4.109 4.320 0.005 0.000 0.216 133 A C 2.086 179.963 177.584 0.489 0.000 1.181 133 A CA 1.494 53.852 52.037 0.534 0.000 0.620 133 A CB -0.980 18.575 19.000 0.924 0.000 0.819 133 A HN 0.581 nan 8.150 nan 0.000 0.442 134 Y N 1.326 121.858 120.300 0.387 0.000 2.097 134 Y HA -0.226 4.327 4.550 0.006 0.000 0.282 134 Y C 2.542 178.537 175.900 0.159 0.000 1.152 134 Y CA 2.525 60.804 58.100 0.298 0.000 1.136 134 Y CB -0.858 37.777 38.460 0.291 0.000 0.975 134 Y HN 0.275 nan 8.280 nan 0.000 0.498 135 T N 1.381 115.929 114.554 -0.010 0.000 2.777 135 T HA -0.115 4.238 4.350 0.005 0.000 0.266 135 T C 1.980 176.519 174.700 -0.268 0.000 1.040 135 T CA 1.378 63.321 62.100 -0.262 0.000 1.141 135 T CB -0.128 68.634 68.868 -0.177 0.000 0.868 135 T HN 0.256 nan 8.240 nan 0.000 0.444 136 R N -0.111 120.289 120.500 -0.166 0.000 2.056 136 R HA 0.028 4.372 4.340 0.005 0.000 0.227 136 R C 2.343 178.598 176.300 -0.075 0.000 1.149 136 R CA 1.321 57.291 56.100 -0.216 0.000 0.937 136 R CB -0.772 29.241 30.300 -0.478 0.000 0.835 136 R HN 0.427 nan 8.270 nan 0.000 0.430 137 Y N 0.652 120.996 120.300 0.074 0.000 2.200 137 Y HA -0.134 4.419 4.550 0.004 0.000 0.290 137 Y C 2.234 178.041 175.900 -0.155 0.000 1.137 137 Y CA 0.771 58.889 58.100 0.029 0.000 1.163 137 Y CB -0.494 37.948 38.460 -0.030 0.000 0.988 137 Y HN -0.047 nan 8.280 nan 0.000 0.518 138 L N -0.643 120.531 121.223 -0.082 0.000 2.156 138 L HA -0.016 4.327 4.340 0.005 0.000 0.208 138 L C 2.515 179.310 176.870 -0.124 0.000 1.095 138 L CA 1.697 56.441 54.840 -0.160 0.000 0.770 138 L CB -1.411 40.525 42.059 -0.205 0.000 0.914 138 L HN 0.248 nan 8.230 nan 0.000 0.439 139 G N -0.927 107.796 108.800 -0.129 0.000 2.414 139 G HA2 -0.245 3.718 3.960 0.005 0.000 0.215 139 G HA3 -0.245 3.718 3.960 0.005 0.000 0.215 139 G C 1.242 176.165 174.900 0.039 0.000 1.188 139 G CA 0.734 45.816 45.100 -0.030 0.000 0.783 139 G HN 0.320 nan 8.290 nan 0.000 0.537 140 D N 0.024 120.473 120.400 0.082 0.000 2.219 140 D HA -0.059 4.584 4.640 0.005 0.000 0.205 140 D C 2.228 178.587 176.300 0.099 0.000 0.970 140 D CA 0.286 54.391 54.000 0.176 0.000 0.851 140 D CB -0.166 40.847 40.800 0.356 0.000 0.943 140 D HN 0.212 nan 8.370 nan 0.000 0.488 141 L N 0.290 121.448 121.223 -0.108 0.000 2.376 141 L HA 0.010 4.353 4.340 0.005 0.000 0.219 141 L C 1.844 178.644 176.870 -0.116 0.000 1.133 141 L CA 1.122 55.755 54.840 -0.345 0.000 0.816 141 L CB -0.194 41.532 42.059 -0.555 0.000 0.933 141 L HN -0.180 nan 8.230 nan 0.000 0.449 142 S N -0.841 114.848 115.700 -0.017 0.000 2.470 142 S HA 0.130 4.603 4.470 0.005 0.000 0.225 142 S C 1.322 175.973 174.600 0.085 0.000 1.006 142 S CA 0.540 58.759 58.200 0.031 0.000 0.934 142 S CB -0.235 62.996 63.200 0.052 0.000 0.778 142 S HN 0.536 nan 8.310 nan 0.000 0.517 143 G N 1.639 110.519 108.800 0.134 0.000 3.209 143 G HA2 0.484 4.447 3.960 0.005 0.000 0.274 143 G HA3 0.484 4.447 3.960 0.005 0.000 0.274 143 G C 0.773 175.797 174.900 0.206 0.000 0.850 143 G CA -0.144 45.075 45.100 0.197 0.000 1.907 143 G HN 0.355 nan 8.290 nan 0.000 0.591 144 G N 1.282 110.163 108.800 0.135 0.000 2.434 144 G HA2 -0.102 3.861 3.960 0.005 0.000 0.150 144 G HA3 -0.102 3.861 3.960 0.005 0.000 0.150 144 G C 1.310 176.287 174.900 0.130 0.000 1.744 144 G CA 0.324 45.492 45.100 0.114 0.000 0.973 144 G HN 0.405 nan 8.290 nan 0.000 0.397 145 Q N -0.557 119.293 119.800 0.083 0.000 2.311 145 Q HA 0.050 4.394 4.340 0.005 0.000 0.203 145 Q C 2.872 178.900 176.000 0.046 0.000 0.954 145 Q CA 0.332 56.171 55.803 0.059 0.000 0.885 145 Q CB -0.494 28.264 28.738 0.033 0.000 0.963 145 Q HN 0.306 nan 8.270 nan 0.000 0.471 146 V N 1.008 120.959 119.914 0.063 0.000 2.295 146 V HA -0.224 3.899 4.120 0.005 0.000 0.246 146 V C 2.313 178.447 176.094 0.067 0.000 1.049 146 V CA 1.423 63.756 62.300 0.055 0.000 1.024 146 V CB -0.537 31.326 31.823 0.066 0.000 0.648 146 V HN 0.258 nan 8.190 nan 0.000 0.447 147 L N -0.312 120.992 121.223 0.135 0.000 2.072 147 L HA -0.141 4.202 4.340 0.005 0.000 0.205 147 L C 2.609 179.489 176.870 0.017 0.000 1.079 147 L CA 1.601 56.566 54.840 0.208 0.000 0.752 147 L CB -0.608 41.686 42.059 0.392 0.000 0.906 147 L HN 0.311 nan 8.230 nan 0.000 0.436 148 K N 0.840 121.181 120.400 -0.099 0.000 2.063 148 K HA -0.265 4.059 4.320 0.005 0.000 0.208 148 K C 2.207 178.654 176.600 -0.256 0.000 1.048 148 K CA 1.681 57.734 56.287 -0.390 0.000 0.928 148 K CB 0.024 32.422 32.500 -0.171 0.000 0.713 148 K HN 0.122 nan 8.250 nan 0.000 0.442 149 K N 0.472 120.794 120.400 -0.129 0.000 2.103 149 K HA -0.053 4.270 4.320 0.005 0.000 0.204 149 K C 2.134 178.649 176.600 -0.142 0.000 1.052 149 K CA 0.980 57.198 56.287 -0.116 0.000 0.945 149 K CB -0.027 32.432 32.500 -0.067 0.000 0.722 149 K HN 0.130 nan 8.250 nan 0.000 0.443 150 I N 0.923 121.411 120.570 -0.136 0.000 2.163 150 I HA -0.305 3.868 4.170 0.005 0.000 0.243 150 I C 2.403 178.341 176.117 -0.297 0.000 1.085 150 I CA 1.358 62.547 61.300 -0.184 0.000 1.347 150 I CB -0.293 37.614 38.000 -0.155 0.000 1.044 150 I HN 0.211 nan 8.210 nan 0.000 0.408 151 A N -0.167 122.439 122.820 -0.356 0.000 1.877 151 A HA -0.299 4.024 4.320 0.005 0.000 0.216 151 A C 2.314 179.672 177.584 -0.377 0.000 1.186 151 A CA 1.893 53.660 52.037 -0.450 0.000 0.620 151 A CB -0.812 17.941 19.000 -0.413 0.000 0.822 151 A HN 0.498 nan 8.150 nan 0.000 0.443 152 Q N -0.408 119.214 119.800 -0.296 0.000 2.112 152 Q HA -0.259 4.085 4.340 0.005 0.000 0.206 152 Q C 2.187 178.087 176.000 -0.167 0.000 0.987 152 Q CA 2.188 57.864 55.803 -0.211 0.000 0.858 152 Q CB -0.156 28.481 28.738 -0.167 0.000 0.905 152 Q HN 0.699 nan 8.270 nan 0.000 0.420 153 K N -0.650 119.653 120.400 -0.162 0.000 2.097 153 K HA -0.102 4.221 4.320 0.005 0.000 0.205 153 K C 1.860 178.378 176.600 -0.137 0.000 1.050 153 K CA 1.005 57.215 56.287 -0.130 0.000 0.938 153 K CB -0.119 32.311 32.500 -0.117 0.000 0.718 153 K HN 0.245 nan 8.250 nan 0.000 0.442 154 A N 0.880 123.587 122.820 -0.188 0.000 1.968 154 A HA -0.040 4.284 4.320 0.005 0.000 0.217 154 A C 1.939 179.436 177.584 -0.146 0.000 1.169 154 A CA 0.997 52.922 52.037 -0.186 0.000 0.638 154 A CB -0.277 18.562 19.000 -0.269 0.000 0.812 154 A HN 0.299 nan 8.150 nan 0.000 0.446 155 L N -1.510 119.619 121.223 -0.156 0.000 2.416 155 L HA 0.058 4.401 4.340 0.005 0.000 0.216 155 L C 0.489 177.354 176.870 -0.008 0.000 1.098 155 L CA 0.456 55.252 54.840 -0.072 0.000 0.840 155 L CB -0.306 41.708 42.059 -0.076 0.000 0.981 155 L HN 0.396 nan 8.230 nan 0.000 0.462 156 D N 1.736 122.110 120.400 -0.044 0.000 2.803 156 D HA -0.173 4.470 4.640 0.005 0.000 0.233 156 D C -0.121 176.176 176.300 -0.005 0.000 1.182 156 D CA 0.385 54.367 54.000 -0.030 0.000 0.726 156 D CB -0.730 40.055 40.800 -0.025 0.000 0.987 156 D HN 0.258 nan 8.370 nan 0.000 0.412 157 L N -0.745 120.468 121.223 -0.016 0.000 2.453 157 L HA 0.677 5.020 4.340 0.005 0.000 0.261 157 L C -0.950 175.906 176.870 -0.024 0.000 1.179 157 L CA -1.653 53.182 54.840 -0.008 0.000 0.813 157 L CB -0.381 41.633 42.059 -0.075 0.000 1.110 157 L HN 0.004 nan 8.230 nan 0.000 0.466 158 P HA 0.054 nan 4.420 nan 0.000 0.272 158 P C -0.237 177.030 177.300 -0.056 0.000 1.254 158 P CA -0.498 62.596 63.100 -0.010 0.000 0.795 158 P CB 0.548 32.269 31.700 0.035 0.000 1.022 159 S N -1.946 113.725 115.700 -0.048 0.000 2.945 159 S HA 0.136 4.609 4.470 0.005 0.000 0.227 159 S C 0.827 175.385 174.600 -0.070 0.000 1.353 159 S CA -0.169 57.992 58.200 -0.065 0.000 1.236 159 S CB -1.241 61.931 63.200 -0.048 0.000 1.069 159 S HN 0.468 nan 8.310 nan 0.000 0.509 160 S N -0.099 115.544 115.700 -0.095 0.000 2.557 160 S HA 0.478 4.951 4.470 0.005 0.000 0.223 160 S C 1.431 175.949 174.600 -0.136 0.000 0.969 160 S CA 0.017 58.168 58.200 -0.082 0.000 0.927 160 S CB -0.406 62.785 63.200 -0.015 0.000 0.806 160 S HN 1.466 nan 8.310 nan 0.000 0.489 161 G N 0.795 109.488 108.800 -0.177 0.000 2.198 161 G HA2 -0.226 3.737 3.960 0.005 0.000 0.260 161 G HA3 -0.226 3.737 3.960 0.005 0.000 0.260 161 G C -0.303 174.467 174.900 -0.217 0.000 1.025 161 G CA 0.447 45.447 45.100 -0.165 0.000 0.769 161 G HN 0.648 nan 8.290 nan 0.000 0.507 162 E N -2.399 117.566 120.200 -0.393 0.000 2.433 162 E HA 0.606 4.959 4.350 0.005 0.000 0.278 162 E C 0.819 176.873 176.600 -0.911 0.000 0.976 162 E CA -0.597 55.512 56.400 -0.485 0.000 0.793 162 E CB 1.605 31.081 29.700 -0.372 0.000 1.311 162 E HN 1.195 nan 8.360 nan 0.000 0.460 163 G N 0.294 108.737 108.800 -0.595 0.000 2.253 163 G HA2 -0.216 3.748 3.960 0.005 0.000 0.209 163 G HA3 -0.216 3.748 3.960 0.005 0.000 0.209 163 G C 0.370 175.404 174.900 0.223 0.000 0.997 163 G CA -0.063 44.745 45.100 -0.486 0.000 0.640 163 G HN 0.356 nan 8.290 nan 0.000 0.496 164 L N 0.699 122.002 121.223 0.134 0.000 3.267 164 L HA 0.527 4.871 4.340 0.005 0.000 0.289 164 L C 2.331 179.393 176.870 0.321 0.000 1.260 164 L CA 0.457 55.530 54.840 0.387 0.000 1.034 164 L CB 0.519 42.728 42.059 0.250 0.000 1.413 164 L HN 0.260 nan 8.230 nan 0.000 0.594 165 A N 0.535 123.455 122.820 0.166 0.000 1.978 165 A HA -0.270 4.054 4.320 0.005 0.000 0.220 165 A C 1.975 179.560 177.584 0.002 0.000 1.170 165 A CA 1.543 53.609 52.037 0.049 0.000 0.636 165 A CB -0.546 18.445 19.000 -0.015 0.000 0.810 165 A HN 0.490 nan 8.150 nan 0.000 0.448 166 F N -0.218 119.690 119.950 -0.070 0.000 2.192 166 F HA -0.191 4.343 4.527 0.012 0.000 0.301 166 F C 1.438 176.983 175.800 -0.424 0.000 1.079 166 F CA 1.483 59.291 58.000 -0.321 0.000 1.303 166 F CB -0.362 38.419 39.000 -0.365 0.000 1.024 166 F HN 0.218 nan 8.300 nan 0.000 0.494 167 F N -0.199 119.689 119.950 -0.105 0.000 2.811 167 F HA 0.117 4.645 4.527 0.000 0.000 0.301 167 F C 0.668 176.397 175.800 -0.117 0.000 1.151 167 F CA 0.437 58.376 58.000 -0.101 0.000 1.412 167 F CB -0.431 38.647 39.000 0.129 0.000 1.113 167 F HN -0.303 nan 8.300 nan 0.000 0.579 168 T N 0.228 114.723 114.554 -0.099 0.000 2.809 168 T HA 0.338 4.692 4.350 0.005 0.000 0.284 168 T C -0.823 173.729 174.700 -0.247 0.000 0.992 168 T CA -0.330 61.732 62.100 -0.063 0.000 0.957 168 T CB 0.653 69.505 68.868 -0.027 0.000 0.942 168 T HN -0.239 nan 8.240 nan 0.000 0.439 169 F N 5.484 125.309 119.950 -0.208 0.000 2.351 169 F HA 0.299 4.827 4.527 0.002 0.000 0.362 169 F C -1.128 174.559 175.800 -0.189 0.000 1.131 169 F CA -2.328 55.520 58.000 -0.254 0.000 1.187 169 F CB 1.252 40.071 39.000 -0.302 0.000 1.434 169 F HN 0.407 nan 8.300 nan 0.000 0.553 170 P HA -0.110 nan 4.420 nan 0.000 0.226 170 P C 0.137 177.425 177.300 -0.020 0.000 1.153 170 P CA 1.217 64.297 63.100 -0.034 0.000 0.777 170 P CB 0.216 31.884 31.700 -0.053 0.000 0.794 171 N N -0.494 118.189 118.700 -0.028 0.000 2.268 171 N HA 0.191 4.934 4.740 0.005 0.000 0.204 171 N C 0.092 175.565 175.510 -0.062 0.000 1.124 171 N CA -0.096 52.938 53.050 -0.027 0.000 0.838 171 N CB 0.065 38.545 38.487 -0.011 0.000 0.994 171 N HN 0.175 nan 8.380 nan 0.000 0.489 172 I N 0.492 121.016 120.570 -0.077 0.000 2.448 172 I HA 0.280 4.454 4.170 0.005 0.000 0.281 172 I C 0.676 176.763 176.117 -0.051 0.000 1.027 172 I CA -0.444 60.786 61.300 -0.116 0.000 1.111 172 I CB 1.688 39.507 38.000 -0.303 0.000 1.236 172 I HN -0.012 nan 8.210 nan 0.000 0.452 173 A N 3.873 126.682 122.820 -0.018 0.000 1.897 173 A HA -0.009 4.314 4.320 0.005 0.000 0.215 173 A C 1.217 178.798 177.584 -0.006 0.000 1.181 173 A CA 1.048 53.081 52.037 -0.005 0.000 0.620 173 A CB 0.065 19.068 19.000 0.005 0.000 0.821 173 A HN 0.552 nan 8.150 nan 0.000 0.443 174 S N -1.685 114.015 115.700 -0.001 0.000 2.596 174 S HA 0.574 5.047 4.470 0.005 0.000 0.318 174 S C 0.760 175.361 174.600 0.001 0.000 1.097 174 S CA -0.016 58.185 58.200 0.001 0.000 1.080 174 S CB 1.412 64.618 63.200 0.009 0.000 0.991 174 S HN 0.755 nan 8.310 nan 0.000 0.471 175 A N 4.390 127.195 122.820 -0.024 0.000 1.902 175 A HA -0.007 4.316 4.320 0.005 0.000 0.217 175 A C 2.089 179.675 177.584 0.004 0.000 1.181 175 A CA 2.372 54.385 52.037 -0.040 0.000 0.623 175 A CB -1.508 17.449 19.000 -0.071 0.000 0.818 175 A HN 0.810 nan 8.150 nan 0.000 0.443 176 T N -0.345 114.210 114.554 0.002 0.000 2.684 176 T HA -0.171 4.182 4.350 0.005 0.000 0.267 176 T C 1.983 176.682 174.700 -0.001 0.000 1.036 176 T CA 1.742 63.844 62.100 0.002 0.000 1.148 176 T CB -0.199 68.670 68.868 0.002 0.000 0.863 176 T HN 0.600 nan 8.240 nan 0.000 0.436 177 K N 0.018 120.422 120.400 0.007 0.000 2.032 177 K HA -0.125 4.199 4.320 0.005 0.000 0.209 177 K C 2.074 178.658 176.600 -0.025 0.000 1.048 177 K CA 1.483 57.768 56.287 -0.003 0.000 0.927 177 K CB -0.339 32.170 32.500 0.014 0.000 0.712 177 K HN 0.301 nan 8.250 nan 0.000 0.441 178 F N 1.747 121.625 119.950 -0.120 0.000 2.146 178 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 178 F C 1.865 177.572 175.800 -0.155 0.000 1.096 178 F CA 1.525 59.415 58.000 -0.182 0.000 1.275 178 F CB 0.058 38.910 39.000 -0.247 0.000 1.008 178 F HN -0.055 nan 8.300 nan 0.000 0.480 179 K N -0.129 120.245 120.400 -0.042 0.000 2.097 179 K HA -0.210 4.114 4.320 0.005 0.000 0.206 179 K C 2.061 178.608 176.600 -0.089 0.000 1.049 179 K CA 1.776 58.033 56.287 -0.052 0.000 0.933 179 K CB -0.345 32.163 32.500 0.014 0.000 0.717 179 K HN 0.460 nan 8.250 nan 0.000 0.442 180 Q N 0.562 120.307 119.800 -0.091 0.000 2.084 180 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 180 Q C 2.194 178.114 176.000 -0.132 0.000 0.978 180 Q CA 1.042 56.798 55.803 -0.078 0.000 0.844 180 Q CB -0.170 28.535 28.738 -0.056 0.000 0.898 180 Q HN 0.175 nan 8.270 nan 0.000 0.426 181 L N -0.338 120.738 121.223 -0.244 0.000 2.017 181 L HA -0.199 4.144 4.340 0.005 0.000 0.208 181 L C 2.126 178.796 176.870 -0.333 0.000 1.073 181 L CA 1.796 56.454 54.840 -0.302 0.000 0.745 181 L CB -0.770 41.027 42.059 -0.437 0.000 0.894 181 L HN 0.157 nan 8.230 nan 0.000 0.432 182 Y N 0.294 120.196 120.300 -0.663 0.000 2.181 182 Y HA -0.238 4.316 4.550 0.006 0.000 0.288 182 Y C 2.702 178.510 175.900 -0.154 0.000 1.146 182 Y CA 1.832 59.650 58.100 -0.469 0.000 1.164 182 Y CB -0.074 38.086 38.460 -0.500 0.000 0.982 182 Y HN 0.164 nan 8.280 nan 0.000 0.515 183 R N -1.102 119.422 120.500 0.039 0.000 2.091 183 R HA -0.192 4.151 4.340 0.005 0.000 0.238 183 R C 2.663 178.933 176.300 -0.049 0.000 1.136 183 R CA 1.481 57.600 56.100 0.032 0.000 0.959 183 R CB -0.715 29.609 30.300 0.040 0.000 0.856 183 R HN 0.237 nan 8.270 nan 0.000 0.437 184 S N 0.327 115.984 115.700 -0.072 0.000 2.368 184 S HA -0.107 4.366 4.470 0.005 0.000 0.225 184 S C 1.964 176.512 174.600 -0.086 0.000 1.030 184 S CA 1.023 59.181 58.200 -0.069 0.000 0.999 184 S CB 0.009 63.171 63.200 -0.063 0.000 0.844 184 S HN 0.187 nan 8.310 nan 0.000 0.459 185 R N 0.695 121.122 120.500 -0.121 0.000 2.096 185 R HA 0.072 4.415 4.340 0.005 0.000 0.235 185 R C 2.351 178.537 176.300 -0.189 0.000 1.127 185 R CA 1.215 57.231 56.100 -0.141 0.000 0.968 185 R CB -0.949 29.280 30.300 -0.118 0.000 0.861 185 R HN 0.530 nan 8.270 nan 0.000 0.440 186 M N 0.782 120.248 119.600 -0.223 0.000 2.108 186 M HA -0.169 4.315 4.480 0.005 0.000 0.261 186 M C 1.396 177.635 176.300 -0.102 0.000 1.066 186 M CA 1.486 56.688 55.300 -0.162 0.000 1.107 186 M CB -0.384 32.154 32.600 -0.104 0.000 1.356 186 M HN 0.045 nan 8.290 nan 0.000 0.406 187 N N 0.139 118.789 118.700 -0.084 0.000 2.396 187 N HA -0.080 4.664 4.740 0.005 0.000 0.180 187 N C 1.812 177.288 175.510 -0.056 0.000 1.028 187 N CA 1.608 54.621 53.050 -0.061 0.000 0.893 187 N CB -0.389 38.068 38.487 -0.049 0.000 0.967 187 N HN 0.401 nan 8.380 nan 0.000 0.440 188 S N -0.144 115.517 115.700 -0.066 0.000 2.489 188 S HA 0.034 4.507 4.470 0.005 0.000 0.228 188 S C 0.704 175.273 174.600 -0.053 0.000 0.995 188 S CA -0.110 58.056 58.200 -0.056 0.000 0.934 188 S CB -0.191 62.974 63.200 -0.059 0.000 0.771 188 S HN -0.022 nan 8.310 nan 0.000 0.522 189 L N 2.741 123.927 121.223 -0.062 0.000 2.490 189 L HA 0.317 4.661 4.340 0.005 0.000 0.274 189 L C 0.375 177.227 176.870 -0.030 0.000 1.201 189 L CA 0.602 55.412 54.840 -0.049 0.000 0.869 189 L CB -0.063 41.965 42.059 -0.052 0.000 1.123 189 L HN 0.316 nan 8.230 nan 0.000 0.484 190 E N 5.066 125.254 120.200 -0.019 0.000 2.174 190 E HA 0.605 4.959 4.350 0.005 0.000 0.282 190 E C -0.446 176.152 176.600 -0.003 0.000 0.992 190 E CA -0.284 56.110 56.400 -0.011 0.000 0.803 190 E CB 1.203 30.897 29.700 -0.009 0.000 1.090 190 E HN 0.546 nan 8.360 nan 0.000 0.396 191 M N -0.368 119.231 119.600 -0.003 0.000 2.520 191 M HA 0.428 4.911 4.480 0.005 0.000 0.280 191 M C -0.338 175.963 176.300 0.001 0.000 1.232 191 M CA -1.118 54.185 55.300 0.004 0.000 0.892 191 M CB 1.664 34.268 32.600 0.008 0.000 1.728 191 M HN 0.334 nan 8.290 nan 0.000 0.475 192 T N -1.586 112.970 114.554 0.004 0.000 2.802 192 T HA 0.323 4.676 4.350 0.005 0.000 0.305 192 T C -2.122 172.578 174.700 0.001 0.000 1.053 192 T CA -0.882 61.219 62.100 0.002 0.000 1.058 192 T CB 0.092 68.963 68.868 0.005 0.000 0.988 192 T HN 0.567 nan 8.240 nan 0.000 0.539 193 P HA -0.096 nan 4.420 nan 0.000 0.216 193 P C 1.690 178.990 177.300 -0.000 0.000 1.150 193 P CA 1.619 64.717 63.100 -0.002 0.000 0.843 193 P CB -0.320 31.378 31.700 -0.003 0.000 0.787 194 A N -0.763 122.059 122.820 0.003 0.000 1.877 194 A HA -0.163 4.160 4.320 0.005 0.000 0.216 194 A C 2.362 179.951 177.584 0.009 0.000 1.186 194 A CA 1.885 53.925 52.037 0.005 0.000 0.620 194 A CB -1.646 17.358 19.000 0.006 0.000 0.822 194 A HN 0.043 nan 8.150 nan 0.000 0.443 195 V N 0.023 119.943 119.914 0.011 0.000 2.358 195 V HA -0.233 3.890 4.120 0.005 0.000 0.246 195 V C 2.642 178.746 176.094 0.015 0.000 1.047 195 V CA 2.189 64.500 62.300 0.018 0.000 1.035 195 V CB -0.804 31.032 31.823 0.022 0.000 0.658 195 V HN 0.680 nan 8.190 nan 0.000 0.452 196 R N -0.058 120.446 120.500 0.007 0.000 2.091 196 R HA -0.276 4.067 4.340 0.005 0.000 0.238 196 R C 2.385 178.684 176.300 -0.002 0.000 1.136 196 R CA 2.180 58.280 56.100 -0.001 0.000 0.959 196 R CB -0.259 30.036 30.300 -0.008 0.000 0.856 196 R HN 0.466 nan 8.270 nan 0.000 0.437 197 Q N 0.694 120.494 119.800 -0.001 0.000 2.084 197 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 197 Q C 1.936 177.938 176.000 0.005 0.000 0.978 197 Q CA 1.764 57.566 55.803 -0.002 0.000 0.844 197 Q CB -0.065 28.672 28.738 -0.001 0.000 0.898 197 Q HN 0.324 nan 8.270 nan 0.000 0.426 198 R N -0.825 119.683 120.500 0.013 0.000 2.096 198 R HA -0.064 4.279 4.340 0.005 0.000 0.235 198 R C 2.249 178.567 176.300 0.029 0.000 1.127 198 R CA 1.348 57.461 56.100 0.022 0.000 0.968 198 R CB -0.410 29.907 30.300 0.029 0.000 0.861 198 R HN 0.177 nan 8.270 nan 0.000 0.440 199 V N 1.648 121.579 119.914 0.029 0.000 2.295 199 V HA -0.249 3.875 4.120 0.005 0.000 0.246 199 V C 2.393 178.496 176.094 0.015 0.000 1.049 199 V CA 1.492 63.813 62.300 0.034 0.000 1.024 199 V CB -0.389 31.451 31.823 0.028 0.000 0.648 199 V HN 0.223 nan 8.190 nan 0.000 0.447 200 I N -0.078 120.490 120.570 -0.003 0.000 2.163 200 I HA -0.177 3.996 4.170 0.005 0.000 0.243 200 I C 2.636 178.752 176.117 -0.002 0.000 1.085 200 I CA 1.581 62.873 61.300 -0.014 0.000 1.347 200 I CB -1.249 36.738 38.000 -0.023 0.000 1.044 200 I HN 0.373 nan 8.210 nan 0.000 0.408 201 E N 0.479 120.681 120.200 0.002 0.000 2.110 201 E HA -0.244 4.109 4.350 0.005 0.000 0.193 201 E C 2.055 178.660 176.600 0.009 0.000 0.988 201 E CA 1.025 57.427 56.400 0.004 0.000 0.804 201 E CB -0.179 29.526 29.700 0.007 0.000 0.745 201 E HN 0.441 nan 8.360 nan 0.000 0.458 202 E N 0.767 120.976 120.200 0.015 0.000 2.150 202 E HA -0.075 4.278 4.350 0.005 0.000 0.193 202 E C 1.827 178.388 176.600 -0.065 0.000 0.985 202 E CA 1.152 57.552 56.400 0.000 0.000 0.814 202 E CB -0.190 29.537 29.700 0.044 0.000 0.752 202 E HN 0.199 nan 8.360 nan 0.000 0.466 203 A N 0.793 123.614 122.820 0.002 0.000 1.902 203 A HA -0.216 4.108 4.320 0.005 0.000 0.217 203 A C 2.010 179.702 177.584 0.181 0.000 1.181 203 A CA 1.767 53.866 52.037 0.103 0.000 0.623 203 A CB -0.405 18.710 19.000 0.192 0.000 0.818 203 A HN 0.193 nan 8.150 nan 0.000 0.443 204 K N -0.846 119.603 120.400 0.083 0.000 2.032 204 K HA -0.119 4.204 4.320 0.005 0.000 0.209 204 K C 2.119 178.755 176.600 0.060 0.000 1.048 204 K CA 1.821 58.142 56.287 0.056 0.000 0.927 204 K CB -0.511 31.985 32.500 -0.006 0.000 0.712 204 K HN 0.461 nan 8.250 nan 0.000 0.441 205 T N 1.127 115.685 114.554 0.008 0.000 2.684 205 T HA -0.197 4.156 4.350 0.005 0.000 0.267 205 T C 1.989 176.637 174.700 -0.086 0.000 1.036 205 T CA 1.506 63.590 62.100 -0.028 0.000 1.148 205 T CB -0.332 68.531 68.868 -0.009 0.000 0.863 205 T HN 0.371 nan 8.240 nan 0.000 0.436 206 A N 0.778 123.513 122.820 -0.141 0.000 1.883 206 A HA -0.060 4.263 4.320 0.005 0.000 0.217 206 A C 2.025 179.459 177.584 -0.251 0.000 1.186 206 A CA 1.513 53.391 52.037 -0.265 0.000 0.624 206 A CB -1.127 17.644 19.000 -0.380 0.000 0.822 206 A HN 0.488 nan 8.150 nan 0.000 0.444 207 F N -0.088 119.757 119.950 -0.175 0.000 2.126 207 F HA -0.163 4.366 4.527 0.004 0.000 0.299 207 F C 2.179 177.858 175.800 -0.201 0.000 1.096 207 F CA 1.561 59.475 58.000 -0.144 0.000 1.255 207 F CB -0.303 38.667 39.000 -0.050 0.000 0.997 207 F HN 0.110 nan 8.300 nan 0.000 0.479 208 L N -0.612 120.616 121.223 0.009 0.000 2.083 208 L HA -0.233 4.110 4.340 0.005 0.000 0.209 208 L C 2.291 179.041 176.870 -0.200 0.000 1.083 208 L CA 0.986 55.783 54.840 -0.072 0.000 0.752 208 L CB -0.642 41.387 42.059 -0.049 0.000 0.899 208 L HN 0.196 nan 8.230 nan 0.000 0.433 209 L N -0.529 120.501 121.223 -0.321 0.000 2.083 209 L HA -0.207 4.136 4.340 0.005 0.000 0.209 209 L C 2.397 178.937 176.870 -0.551 0.000 1.083 209 L CA 1.064 55.612 54.840 -0.487 0.000 0.752 209 L CB -0.590 40.977 42.059 -0.821 0.000 0.899 209 L HN 0.371 nan 8.230 nan 0.000 0.433 210 N N 0.280 118.620 118.700 -0.601 0.000 2.106 210 N HA -0.141 4.602 4.740 0.005 0.000 0.188 210 N C 1.966 176.904 175.510 -0.953 0.000 1.029 210 N CA 1.447 54.061 53.050 -0.726 0.000 0.848 210 N CB -0.087 38.016 38.487 -0.640 0.000 1.007 210 N HN 0.319 nan 8.380 nan 0.000 0.423 211 I N 1.753 122.021 120.570 -0.503 0.000 2.163 211 I HA -0.288 3.885 4.170 0.005 0.000 0.243 211 I C 2.365 178.361 176.117 -0.201 0.000 1.085 211 I CA 1.261 62.408 61.300 -0.255 0.000 1.347 211 I CB -0.235 37.735 38.000 -0.051 0.000 1.044 211 I HN 0.128 nan 8.210 nan 0.000 0.408 212 Q N 0.047 119.724 119.800 -0.206 0.000 2.124 212 Q HA -0.231 4.112 4.340 0.005 0.000 0.202 212 Q C 2.231 178.138 176.000 -0.155 0.000 0.977 212 Q CA 1.405 57.123 55.803 -0.142 0.000 0.850 212 Q CB -0.225 28.433 28.738 -0.133 0.000 0.901 212 Q HN 0.397 nan 8.270 nan 0.000 0.429 213 L N -0.188 120.880 121.223 -0.259 0.000 2.017 213 L HA -0.158 4.186 4.340 0.005 0.000 0.208 213 L C 1.758 178.544 176.870 -0.139 0.000 1.073 213 L CA 1.763 56.475 54.840 -0.214 0.000 0.745 213 L CB -0.496 41.410 42.059 -0.255 0.000 0.894 213 L HN 0.089 nan 8.230 nan 0.000 0.432 214 F N 0.511 120.363 119.950 -0.164 0.000 2.171 214 F HA -0.143 4.387 4.527 0.005 0.000 0.300 214 F C 2.504 178.234 175.800 -0.116 0.000 1.090 214 F CA 1.277 59.139 58.000 -0.231 0.000 1.293 214 F CB -1.211 37.746 39.000 -0.071 0.000 1.013 214 F HN 0.260 nan 8.300 nan 0.000 0.486 215 E N -0.076 120.198 120.200 0.123 0.000 2.077 215 E HA -0.221 4.133 4.350 0.005 0.000 0.193 215 E C 2.195 178.818 176.600 0.038 0.000 0.989 215 E CA 1.173 57.624 56.400 0.085 0.000 0.800 215 E CB -0.270 29.459 29.700 0.049 0.000 0.746 215 E HN 0.476 nan 8.360 nan 0.000 0.452 216 E N 0.954 121.148 120.200 -0.009 0.000 2.077 216 E HA -0.196 4.157 4.350 0.005 0.000 0.193 216 E C 2.167 178.753 176.600 -0.022 0.000 0.989 216 E CA 0.734 57.118 56.400 -0.027 0.000 0.800 216 E CB 0.016 29.683 29.700 -0.055 0.000 0.746 216 E HN 0.224 nan 8.360 nan 0.000 0.452 217 L N 0.551 121.738 121.223 -0.061 0.000 2.046 217 L HA -0.213 4.130 4.340 0.005 0.000 0.208 217 L C 2.850 179.741 176.870 0.035 0.000 1.077 217 L CA 1.268 56.054 54.840 -0.089 0.000 0.747 217 L CB -0.539 41.309 42.059 -0.351 0.000 0.896 217 L HN 0.214 nan 8.230 nan 0.000 0.432 218 Q N 0.619 120.481 119.800 0.104 0.000 2.096 218 Q HA -0.263 4.080 4.340 0.005 0.000 0.204 218 Q C 2.010 178.091 176.000 0.135 0.000 0.982 218 Q CA 1.926 57.859 55.803 0.217 0.000 0.850 218 Q CB -0.108 28.773 28.738 0.239 0.000 0.901 218 Q HN 0.439 nan 8.270 nan 0.000 0.422 219 E N -0.726 119.523 120.200 0.082 0.000 2.077 219 E HA -0.164 4.189 4.350 0.005 0.000 0.193 219 E C 1.861 178.491 176.600 0.050 0.000 0.989 219 E CA 1.130 57.561 56.400 0.052 0.000 0.800 219 E CB -0.160 29.547 29.700 0.012 0.000 0.746 219 E HN 0.425 nan 8.360 nan 0.000 0.452 220 L N 0.351 121.600 121.223 0.043 0.000 2.131 220 L HA -0.182 4.161 4.340 0.005 0.000 0.210 220 L C 2.286 179.224 176.870 0.113 0.000 1.092 220 L CA 0.758 55.631 54.840 0.055 0.000 0.759 220 L CB -0.190 41.895 42.059 0.043 0.000 0.903 220 L HN 0.242 nan 8.230 nan 0.000 0.435 221 L N -0.841 120.458 121.223 0.127 0.000 2.492 221 L HA -0.073 4.270 4.340 0.005 0.000 0.223 221 L C 2.531 179.479 176.870 0.130 0.000 1.132 221 L CA 1.051 55.976 54.840 0.141 0.000 0.850 221 L CB -0.568 41.598 42.059 0.177 0.000 0.966 221 L HN 0.384 nan 8.230 nan 0.000 0.454 222 T N -4.868 109.769 114.554 0.138 0.000 3.067 222 T HA -0.037 4.316 4.350 0.005 0.000 0.261 222 T C 1.012 175.811 174.700 0.164 0.000 1.110 222 T CA 0.289 62.467 62.100 0.131 0.000 1.113 222 T CB -0.198 68.743 68.868 0.121 0.000 0.917 222 T HN 0.255 nan 8.240 nan 0.000 0.499 223 H N 0.000 119.096 119.070 0.043 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.070 56.048 0.036 0.000 1.023 223 H CB 0.000 29.782 29.762 0.034 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496