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 3k4f_1_B 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 0.000 177.281 177.300 -0.031 0.000 1.155 10 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 10 P CB 0.000 31.682 31.700 -0.029 0.000 0.726 11 Q N -0.177 119.607 119.800 -0.027 0.000 2.083 11 Q HA 0.022 4.367 4.340 0.009 0.000 0.198 11 Q C -0.132 175.848 176.000 -0.033 0.000 0.969 11 Q CA 1.420 57.207 55.803 -0.027 0.000 0.838 11 Q CB -0.190 28.535 28.738 -0.022 0.000 0.900 11 Q HN 0.395 nan 8.270 nan 0.000 0.436 12 D N -0.105 120.274 120.400 -0.036 0.000 2.390 12 D HA -0.028 4.617 4.640 0.009 0.000 0.249 12 D C 0.870 177.135 176.300 -0.057 0.000 1.144 12 D CA -0.039 53.935 54.000 -0.043 0.000 0.880 12 D CB 1.115 41.891 40.800 -0.039 0.000 1.182 12 D HN 0.074 nan 8.370 nan 0.000 0.451 13 L N 3.427 124.610 121.223 -0.067 0.000 2.042 13 L HA -0.234 4.111 4.340 0.009 0.000 0.210 13 L C 2.171 178.963 176.870 -0.131 0.000 1.076 13 L CA 1.928 56.714 54.840 -0.091 0.000 0.749 13 L CB -0.736 41.270 42.059 -0.088 0.000 0.893 13 L HN 0.508 nan 8.230 nan 0.000 0.432 14 S N -1.544 114.087 115.700 -0.114 0.000 2.370 14 S HA -0.204 4.272 4.470 0.009 0.000 0.226 14 S C 1.874 176.418 174.600 -0.093 0.000 1.033 14 S CA 1.305 59.435 58.200 -0.115 0.000 1.011 14 S CB -0.642 62.531 63.200 -0.044 0.000 0.852 14 S HN 0.546 nan 8.310 nan 0.000 0.457 15 E N 1.634 121.796 120.200 -0.063 0.000 2.112 15 E HA 0.142 4.497 4.350 0.009 0.000 0.190 15 E C 2.448 179.012 176.600 -0.060 0.000 0.979 15 E CA 0.990 57.363 56.400 -0.045 0.000 0.814 15 E CB -0.574 29.107 29.700 -0.033 0.000 0.762 15 E HN 0.658 nan 8.360 nan 0.000 0.460 16 A N 1.079 123.854 122.820 -0.075 0.000 1.930 16 A HA -0.114 4.212 4.320 0.009 0.000 0.217 16 A C 2.326 179.852 177.584 -0.097 0.000 1.175 16 A CA 0.914 52.906 52.037 -0.075 0.000 0.627 16 A CB -0.591 18.368 19.000 -0.069 0.000 0.815 16 A HN 0.160 nan 8.150 nan 0.000 0.443 17 L N -0.923 120.208 121.223 -0.153 0.000 2.093 17 L HA -0.144 4.202 4.340 0.009 0.000 0.208 17 L C 2.591 179.400 176.870 -0.101 0.000 1.085 17 L CA 1.720 56.441 54.840 -0.199 0.000 0.755 17 L CB -0.358 41.397 42.059 -0.507 0.000 0.904 17 L HN 0.381 nan 8.230 nan 0.000 0.435 18 K N -0.160 120.205 120.400 -0.058 0.000 2.057 18 K HA -0.202 4.124 4.320 0.009 0.000 0.207 18 K C 2.196 178.770 176.600 -0.043 0.000 1.049 18 K CA 1.191 57.489 56.287 0.017 0.000 0.931 18 K CB 0.068 32.587 32.500 0.032 0.000 0.714 18 K HN 0.149 nan 8.250 nan 0.000 0.440 19 E N -0.142 120.026 120.200 -0.053 0.000 2.152 19 E HA -0.097 4.259 4.350 0.009 0.000 0.192 19 E C 1.626 178.185 176.600 -0.069 0.000 0.983 19 E CA 0.907 57.275 56.400 -0.053 0.000 0.818 19 E CB 0.147 29.821 29.700 -0.043 0.000 0.758 19 E HN 0.373 nan 8.360 nan 0.000 0.467 20 A N 0.405 123.175 122.820 -0.084 0.000 2.016 20 A HA -0.070 4.256 4.320 0.009 0.000 0.217 20 A C 2.116 179.611 177.584 -0.149 0.000 1.162 20 A CA 1.637 53.617 52.037 -0.094 0.000 0.662 20 A CB -0.319 18.633 19.000 -0.082 0.000 0.812 20 A HN 0.296 nan 8.150 nan 0.000 0.450 21 T N -3.439 110.980 114.554 -0.225 0.000 3.105 21 T HA 0.215 4.571 4.350 0.009 0.000 0.253 21 T C 1.377 175.856 174.700 -0.369 0.000 1.047 21 T CA 0.497 62.312 62.100 -0.474 0.000 0.944 21 T CB 0.159 68.462 68.868 -0.942 0.000 1.016 21 T HN 0.400 nan 8.240 nan 0.000 0.544 22 K N 1.507 121.805 120.400 -0.171 0.000 2.026 22 K HA -0.152 4.173 4.320 0.009 0.000 0.208 22 K C 2.286 178.882 176.600 -0.008 0.000 1.048 22 K CA 1.629 57.873 56.287 -0.073 0.000 0.929 22 K CB -0.080 32.391 32.500 -0.049 0.000 0.713 22 K HN 0.555 nan 8.250 nan 0.000 0.439 23 E N 0.156 120.336 120.200 -0.033 0.000 2.047 23 E HA -0.152 4.204 4.350 0.009 0.000 0.191 23 E C 1.839 178.451 176.600 0.019 0.000 0.987 23 E CA 1.472 57.871 56.400 -0.001 0.000 0.799 23 E CB 0.119 29.811 29.700 -0.013 0.000 0.752 23 E HN 0.263 nan 8.360 nan 0.000 0.449 24 V N -0.942 118.959 119.914 -0.022 0.000 2.626 24 V HA -0.180 3.945 4.120 0.009 0.000 0.252 24 V C 2.436 178.628 176.094 0.163 0.000 1.067 24 V CA 2.015 64.339 62.300 0.039 0.000 1.081 24 V CB -0.797 31.035 31.823 0.014 0.000 0.686 24 V HN 0.374 nan 8.190 nan 0.000 0.468 25 H N 1.340 120.431 119.070 0.034 0.000 2.389 25 H HA -0.106 4.456 4.556 0.009 0.000 0.299 25 H C 2.218 177.630 175.328 0.139 0.000 1.081 25 H CA 2.146 58.326 56.048 0.220 0.000 1.345 25 H CB -0.068 29.798 29.762 0.173 0.000 1.393 25 H HN 0.515 nan 8.280 nan 0.000 0.520 26 T N 0.894 115.550 114.554 0.169 0.000 2.821 26 T HA -0.120 4.235 4.350 0.009 0.000 0.267 26 T C 2.046 176.775 174.700 0.047 0.000 1.046 26 T CA 0.997 63.156 62.100 0.099 0.000 1.139 26 T CB -0.096 68.825 68.868 0.088 0.000 0.871 26 T HN 0.442 nan 8.240 nan 0.000 0.454 27 Q N 0.526 120.359 119.800 0.055 0.000 2.096 27 Q HA -0.096 4.250 4.340 0.009 0.000 0.204 27 Q C 2.740 178.759 176.000 0.032 0.000 0.982 27 Q CA 1.510 57.342 55.803 0.048 0.000 0.850 27 Q CB -0.319 28.458 28.738 0.064 0.000 0.901 27 Q HN 0.580 nan 8.270 nan 0.000 0.422 28 A N 1.165 123.995 122.820 0.017 0.000 1.933 28 A HA -0.219 4.107 4.320 0.009 0.000 0.218 28 A C 1.779 179.304 177.584 -0.098 0.000 1.175 28 A CA 1.438 53.448 52.037 -0.045 0.000 0.628 28 A CB -0.382 18.567 19.000 -0.085 0.000 0.814 28 A HN 0.354 nan 8.150 nan 0.000 0.444 29 E N -0.621 119.516 120.200 -0.105 0.000 2.110 29 E HA -0.199 4.157 4.350 0.009 0.000 0.193 29 E C 1.640 178.229 176.600 -0.018 0.000 0.988 29 E CA 1.221 57.582 56.400 -0.065 0.000 0.804 29 E CB -0.179 29.506 29.700 -0.024 0.000 0.745 29 E HN 0.635 nan 8.360 nan 0.000 0.458 30 N N 0.536 119.236 118.700 0.000 0.000 2.463 30 N HA 0.004 4.750 4.740 0.009 0.000 0.181 30 N C -0.251 175.275 175.510 0.027 0.000 1.078 30 N CA 0.285 53.346 53.050 0.018 0.000 0.902 30 N CB 0.152 38.654 38.487 0.025 0.000 0.970 30 N HN 0.051 nan 8.380 nan 0.000 0.451 31 A N 0.644 123.480 122.820 0.026 0.000 2.531 31 A HA -0.003 4.323 4.320 0.009 0.000 0.236 31 A C 1.178 178.809 177.584 0.077 0.000 1.062 31 A CA -0.001 52.071 52.037 0.058 0.000 0.760 31 A CB 0.057 19.092 19.000 0.059 0.000 0.995 31 A HN 0.482 nan 8.150 nan 0.000 0.501 32 E N 1.223 121.489 120.200 0.109 0.000 2.070 32 E HA -0.227 4.129 4.350 0.009 0.000 0.197 32 E C 1.374 178.059 176.600 0.143 0.000 1.004 32 E CA 1.736 58.204 56.400 0.113 0.000 0.805 32 E CB -0.201 29.573 29.700 0.123 0.000 0.744 32 E HN 0.853 nan 8.360 nan 0.000 0.451 33 F N 0.837 120.831 119.950 0.074 0.000 2.171 33 F HA -0.202 4.330 4.527 0.008 0.000 0.300 33 F C 2.207 178.042 175.800 0.058 0.000 1.090 33 F CA 1.135 59.196 58.000 0.102 0.000 1.293 33 F CB 0.087 39.201 39.000 0.189 0.000 1.013 33 F HN -0.032 nan 8.300 nan 0.000 0.486 34 M N -0.123 119.527 119.600 0.084 0.000 2.132 34 M HA -0.139 4.347 4.480 0.009 0.000 0.263 34 M C 2.243 178.543 176.300 0.000 0.000 1.065 34 M CA 1.491 56.775 55.300 -0.025 0.000 1.122 34 M CB -1.237 31.303 32.600 -0.100 0.000 1.365 34 M HN 0.133 nan 8.290 nan 0.000 0.411 35 R N 0.465 120.966 120.500 0.003 0.000 2.083 35 R HA -0.153 4.192 4.340 0.009 0.000 0.237 35 R C 1.949 178.233 176.300 -0.027 0.000 1.137 35 R CA 1.949 58.048 56.100 -0.001 0.000 0.951 35 R CB -0.495 29.810 30.300 0.009 0.000 0.851 35 R HN 0.562 nan 8.270 nan 0.000 0.434 36 N N -0.359 118.304 118.700 -0.062 0.000 2.120 36 N HA -0.183 4.563 4.740 0.009 0.000 0.188 36 N C 1.607 177.032 175.510 -0.142 0.000 1.024 36 N CA 1.049 54.033 53.050 -0.110 0.000 0.852 36 N CB -0.193 38.206 38.487 -0.147 0.000 1.003 36 N HN 0.090 nan 8.380 nan 0.000 0.424 37 F N 2.098 121.851 119.950 -0.328 0.000 2.134 37 F HA -0.166 4.366 4.527 0.008 0.000 0.299 37 F C 2.428 178.149 175.800 -0.132 0.000 1.097 37 F CA 1.349 59.192 58.000 -0.262 0.000 1.264 37 F CB -0.108 38.729 39.000 -0.271 0.000 1.001 37 F HN 0.016 nan 8.300 nan 0.000 0.479 38 Q N -0.188 119.645 119.800 0.055 0.000 2.133 38 Q HA -0.264 4.082 4.340 0.009 0.000 0.208 38 Q C 1.348 177.295 176.000 -0.089 0.000 0.991 38 Q CA 1.945 57.753 55.803 0.008 0.000 0.867 38 Q CB -0.167 28.586 28.738 0.025 0.000 0.911 38 Q HN 0.155 nan 8.270 nan 0.000 0.417 39 K N -0.892 119.443 120.400 -0.108 0.000 2.446 39 K HA 0.164 4.490 4.320 0.009 0.000 0.203 39 K C 0.106 176.606 176.600 -0.166 0.000 1.027 39 K CA 0.487 56.707 56.287 -0.113 0.000 1.166 39 K CB 0.632 33.087 32.500 -0.075 0.000 0.869 39 K HN 0.316 nan 8.250 nan 0.000 0.504 40 G N 1.301 109.937 108.800 -0.274 0.000 2.273 40 G HA2 -0.267 3.699 3.960 0.009 0.000 0.280 40 G HA3 -0.267 3.699 3.960 0.009 0.000 0.280 40 G C 0.243 175.000 174.900 -0.239 0.000 1.047 40 G CA 0.048 44.947 45.100 -0.334 0.000 0.869 40 G HN 0.255 nan 8.290 nan 0.000 0.502 41 Q N -0.961 118.713 119.800 -0.211 0.000 2.222 41 Q HA 0.271 4.616 4.340 0.009 0.000 0.206 41 Q C 1.162 177.093 176.000 -0.116 0.000 0.877 41 Q CA -0.067 55.656 55.803 -0.134 0.000 0.958 41 Q CB 0.822 29.501 28.738 -0.099 0.000 1.075 41 Q HN 0.599 nan 8.270 nan 0.000 0.483 42 V N 2.180 122.006 119.914 -0.148 0.000 2.583 42 V HA 0.243 4.368 4.120 0.009 0.000 0.287 42 V C 0.286 176.390 176.094 0.017 0.000 1.051 42 V CA 0.055 62.339 62.300 -0.026 0.000 1.010 42 V CB 1.278 33.169 31.823 0.113 0.000 0.988 42 V HN 0.436 nan 8.190 nan 0.000 0.478 43 T N 3.604 118.213 114.554 0.091 0.000 2.936 43 T HA 0.421 4.777 4.350 0.009 0.000 0.282 43 T C 1.093 175.858 174.700 0.107 0.000 1.003 43 T CA -0.541 61.606 62.100 0.078 0.000 1.005 43 T CB 1.175 70.092 68.868 0.080 0.000 1.097 43 T HN 0.634 nan 8.240 nan 0.000 0.532 44 R N 0.074 120.618 120.500 0.073 0.000 2.091 44 R HA -0.110 4.235 4.340 0.009 0.000 0.238 44 R C 1.711 178.035 176.300 0.039 0.000 1.136 44 R CA 1.831 57.965 56.100 0.057 0.000 0.959 44 R CB -0.375 29.998 30.300 0.121 0.000 0.856 44 R HN 0.691 nan 8.270 nan 0.000 0.437 45 D N -0.696 119.739 120.400 0.059 0.000 2.104 45 D HA -0.121 4.525 4.640 0.009 0.000 0.194 45 D C 1.797 178.156 176.300 0.098 0.000 0.994 45 D CA 1.589 55.620 54.000 0.053 0.000 0.830 45 D CB -0.549 40.291 40.800 0.067 0.000 0.959 45 D HN 0.392 nan 8.370 nan 0.000 0.452 46 G N -0.297 108.613 108.800 0.182 0.000 2.418 46 G HA2 -0.268 3.698 3.960 0.009 0.000 0.217 46 G HA3 -0.268 3.698 3.960 0.009 0.000 0.217 46 G C 1.522 176.619 174.900 0.329 0.000 1.158 46 G CA 0.261 45.550 45.100 0.315 0.000 0.771 46 G HN 0.234 nan 8.290 nan 0.000 0.545 47 F N 1.375 121.389 119.950 0.108 0.000 2.146 47 F HA 0.112 4.643 4.527 0.007 0.000 0.298 47 F C 2.695 178.376 175.800 -0.199 0.000 1.096 47 F CA 1.509 59.506 58.000 -0.005 0.000 1.275 47 F CB -0.041 38.862 39.000 -0.161 0.000 1.008 47 F HN 0.016 nan 8.300 nan 0.000 0.480 48 K N 0.179 120.461 120.400 -0.196 0.000 2.103 48 K HA -0.204 4.122 4.320 0.009 0.000 0.207 48 K C 2.188 178.794 176.600 0.011 0.000 1.048 48 K CA 1.602 57.775 56.287 -0.189 0.000 0.930 48 K CB -0.473 31.888 32.500 -0.232 0.000 0.716 48 K HN 0.352 nan 8.250 nan 0.000 0.444 49 L N 0.655 121.879 121.223 0.002 0.000 2.083 49 L HA -0.186 4.159 4.340 0.009 0.000 0.209 49 L C 2.089 178.872 176.870 -0.145 0.000 1.083 49 L CA 1.034 55.867 54.840 -0.011 0.000 0.752 49 L CB -0.056 41.985 42.059 -0.029 0.000 0.899 49 L HN 0.036 nan 8.230 nan 0.000 0.433 50 V N -0.817 118.955 119.914 -0.235 0.000 2.379 50 V HA -0.263 3.862 4.120 0.009 0.000 0.245 50 V C 2.521 178.407 176.094 -0.347 0.000 1.044 50 V CA 1.178 63.286 62.300 -0.320 0.000 1.036 50 V CB -0.371 31.320 31.823 -0.221 0.000 0.664 50 V HN 0.352 nan 8.190 nan 0.000 0.453 51 M N 0.282 119.632 119.600 -0.416 0.000 2.117 51 M HA -0.117 4.369 4.480 0.009 0.000 0.262 51 M C 2.432 178.602 176.300 -0.217 0.000 1.065 51 M CA 2.195 57.256 55.300 -0.398 0.000 1.114 51 M CB -1.468 30.899 32.600 -0.388 0.000 1.361 51 M HN 0.409 nan 8.290 nan 0.000 0.408 52 A N -0.079 122.679 122.820 -0.103 0.000 1.902 52 A HA -0.124 4.202 4.320 0.009 0.000 0.217 52 A C 2.507 180.119 177.584 0.047 0.000 1.181 52 A CA 2.159 54.165 52.037 -0.052 0.000 0.623 52 A CB -0.828 18.166 19.000 -0.011 0.000 0.818 52 A HN 0.488 nan 8.150 nan 0.000 0.443 53 S N 0.072 115.756 115.700 -0.026 0.000 2.353 53 S HA -0.153 4.322 4.470 0.009 0.000 0.222 53 S C 1.847 176.368 174.600 -0.132 0.000 1.035 53 S CA 1.637 59.801 58.200 -0.059 0.000 1.025 53 S CB -0.568 62.477 63.200 -0.258 0.000 0.902 53 S HN 0.493 nan 8.310 nan 0.000 0.440 54 L N 0.005 121.091 121.223 -0.228 0.000 2.079 54 L HA -0.172 4.173 4.340 0.009 0.000 0.210 54 L C 2.368 179.174 176.870 -0.107 0.000 1.081 54 L CA 1.661 56.352 54.840 -0.247 0.000 0.752 54 L CB -0.642 41.132 42.059 -0.475 0.000 0.896 54 L HN 0.355 nan 8.230 nan 0.000 0.433 55 Y N 0.501 120.657 120.300 -0.240 0.000 2.070 55 Y HA -0.346 4.213 4.550 0.015 0.000 0.280 55 Y C 2.626 178.429 175.900 -0.162 0.000 1.148 55 Y CA 2.066 60.041 58.100 -0.208 0.000 1.125 55 Y CB -0.565 37.718 38.460 -0.295 0.000 0.975 55 Y HN 0.184 nan 8.280 nan 0.000 0.492 56 H N -0.394 118.575 119.070 -0.168 0.000 2.352 56 H HA -0.165 4.397 4.556 0.009 0.000 0.299 56 H C 2.249 177.396 175.328 -0.302 0.000 1.097 56 H CA 2.192 58.089 56.048 -0.253 0.000 1.311 56 H CB -0.269 29.502 29.762 0.014 0.000 1.377 56 H HN 0.370 nan 8.280 nan 0.000 0.504 57 I N -0.476 119.948 120.570 -0.242 0.000 2.179 57 I HA -0.304 3.872 4.170 0.009 0.000 0.242 57 I C 1.614 177.451 176.117 -0.467 0.000 1.088 57 I CA 1.308 62.297 61.300 -0.519 0.000 1.357 57 I CB -0.270 37.207 38.000 -0.871 0.000 1.051 57 I HN 0.244 nan 8.210 nan 0.000 0.409 58 Y N 0.087 120.193 120.300 -0.324 0.000 2.314 58 Y HA -0.145 4.410 4.550 0.009 0.000 0.293 58 Y C 2.456 178.229 175.900 -0.212 0.000 1.129 58 Y CA 0.939 58.901 58.100 -0.230 0.000 1.201 58 Y CB -0.525 37.846 38.460 -0.149 0.000 0.999 58 Y HN -0.093 nan 8.280 nan 0.000 0.541 59 V N -0.421 119.375 119.914 -0.197 0.000 2.295 59 V HA -0.363 3.763 4.120 0.009 0.000 0.246 59 V C 2.475 178.494 176.094 -0.124 0.000 1.049 59 V CA 1.909 64.080 62.300 -0.214 0.000 1.024 59 V CB -1.276 30.288 31.823 -0.430 0.000 0.648 59 V HN 0.452 nan 8.190 nan 0.000 0.447 60 A N -0.389 122.309 122.820 -0.203 0.000 1.873 60 A HA -0.180 4.145 4.320 0.009 0.000 0.215 60 A C 2.152 179.537 177.584 -0.332 0.000 1.186 60 A CA 2.067 53.882 52.037 -0.371 0.000 0.616 60 A CB -0.610 18.041 19.000 -0.581 0.000 0.823 60 A HN 0.455 nan 8.150 nan 0.000 0.442 61 L N 0.220 121.285 121.223 -0.264 0.000 1.994 61 L HA -0.156 4.190 4.340 0.009 0.000 0.208 61 L C 2.074 178.929 176.870 -0.026 0.000 1.071 61 L CA 2.569 57.303 54.840 -0.177 0.000 0.745 61 L CB -0.646 41.273 42.059 -0.233 0.000 0.892 61 L HN 0.522 nan 8.230 nan 0.000 0.431 62 E N -0.938 119.306 120.200 0.073 0.000 2.358 62 E HA -0.162 4.194 4.350 0.009 0.000 0.195 62 E C 1.942 178.604 176.600 0.102 0.000 1.010 62 E CA 0.578 57.083 56.400 0.175 0.000 0.856 62 E CB 0.017 29.878 29.700 0.269 0.000 0.795 62 E HN 0.616 nan 8.360 nan 0.000 0.504 63 E N 0.874 121.102 120.200 0.046 0.000 2.028 63 E HA -0.178 4.177 4.350 0.009 0.000 0.191 63 E C 1.845 178.460 176.600 0.026 0.000 0.988 63 E CA 0.814 57.246 56.400 0.054 0.000 0.799 63 E CB 0.230 29.995 29.700 0.109 0.000 0.755 63 E HN 0.147 nan 8.360 nan 0.000 0.447 64 E N 0.463 120.652 120.200 -0.018 0.000 2.107 64 E HA -0.125 4.231 4.350 0.009 0.000 0.191 64 E C 2.163 178.675 176.600 -0.147 0.000 0.982 64 E CA 0.499 56.861 56.400 -0.064 0.000 0.809 64 E CB -0.142 29.497 29.700 -0.102 0.000 0.756 64 E HN 0.368 nan 8.360 nan 0.000 0.459 65 I N 1.423 121.904 120.570 -0.148 0.000 2.179 65 I HA -0.248 3.928 4.170 0.009 0.000 0.242 65 I C 2.238 178.290 176.117 -0.107 0.000 1.088 65 I CA 1.115 62.281 61.300 -0.223 0.000 1.357 65 I CB -0.146 37.897 38.000 0.071 0.000 1.051 65 I HN -0.009 nan 8.210 nan 0.000 0.409 66 E N 0.411 120.613 120.200 0.003 0.000 2.153 66 E HA -0.227 4.129 4.350 0.009 0.000 0.194 66 E C 2.148 178.707 176.600 -0.070 0.000 0.988 66 E CA 0.867 57.261 56.400 -0.010 0.000 0.811 66 E CB -0.346 29.386 29.700 0.053 0.000 0.746 66 E HN 0.423 nan 8.360 nan 0.000 0.466 67 R N 0.641 121.103 120.500 -0.063 0.000 2.115 67 R HA -0.043 4.303 4.340 0.009 0.000 0.230 67 R C 0.558 176.808 176.300 -0.083 0.000 1.111 67 R CA 1.225 57.290 56.100 -0.059 0.000 0.976 67 R CB 0.053 30.331 30.300 -0.037 0.000 0.870 67 R HN 0.087 nan 8.270 nan 0.000 0.445 68 N N -0.061 118.563 118.700 -0.128 0.000 2.234 68 N HA 0.013 4.758 4.740 0.009 0.000 0.227 68 N C 0.560 176.008 175.510 -0.103 0.000 1.151 68 N CA -0.231 52.753 53.050 -0.110 0.000 0.865 68 N CB 0.836 39.245 38.487 -0.129 0.000 1.066 68 N HN 0.241 nan 8.380 nan 0.000 0.515 69 K N 1.273 121.542 120.400 -0.219 0.000 2.148 69 K HA -0.142 4.183 4.320 0.009 0.000 0.204 69 K C 1.038 177.464 176.600 -0.289 0.000 1.050 69 K CA 1.256 57.272 56.287 -0.451 0.000 0.942 69 K CB -0.071 31.800 32.500 -1.048 0.000 0.724 69 K HN 0.384 nan 8.250 nan 0.000 0.446 70 E N 1.142 121.247 120.200 -0.159 0.000 2.476 70 E HA 0.074 4.429 4.350 0.009 0.000 0.196 70 E C -0.183 176.403 176.600 -0.024 0.000 1.029 70 E CA -0.333 56.020 56.400 -0.078 0.000 0.896 70 E CB 0.481 30.142 29.700 -0.066 0.000 1.012 70 E HN 0.098 nan 8.360 nan 0.000 0.475 71 S N 2.526 118.226 115.700 -0.001 0.000 2.548 71 S HA 0.115 4.591 4.470 0.009 0.000 0.277 71 S C -1.318 173.312 174.600 0.050 0.000 1.315 71 S CA -1.528 56.688 58.200 0.027 0.000 1.050 71 S CB 1.003 64.227 63.200 0.039 0.000 0.918 71 S HN -0.014 nan 8.310 nan 0.000 0.497 72 P HA -0.103 nan 4.420 nan 0.000 0.221 72 P C 1.436 178.762 177.300 0.044 0.000 1.145 72 P CA 1.117 64.234 63.100 0.027 0.000 0.795 72 P CB -0.429 31.281 31.700 0.016 0.000 0.775 73 V N -6.008 113.952 119.914 0.078 0.000 3.217 73 V HA 0.039 4.164 4.120 0.009 0.000 0.264 73 V C 1.766 177.976 176.094 0.193 0.000 1.135 73 V CA 1.201 63.566 62.300 0.109 0.000 1.142 73 V CB -1.363 30.526 31.823 0.111 0.000 0.754 73 V HN -0.052 nan 8.190 nan 0.000 0.484 74 F N -0.057 119.909 119.950 0.026 0.000 2.815 74 F HA 0.633 5.166 4.527 0.009 0.000 0.328 74 F C 2.258 178.086 175.800 0.048 0.000 0.982 74 F CA 0.377 58.410 58.000 0.055 0.000 1.154 74 F CB 0.139 39.185 39.000 0.076 0.000 0.980 74 F HN 0.079 nan 8.300 nan 0.000 0.603 75 A N 1.575 124.459 122.820 0.107 0.000 1.940 75 A HA -0.199 4.126 4.320 0.009 0.000 0.221 75 A C -0.442 177.102 177.584 -0.065 0.000 1.190 75 A CA 2.446 54.506 52.037 0.038 0.000 0.647 75 A CB -2.120 16.886 19.000 0.011 0.000 0.821 75 A HN 0.354 nan 8.150 nan 0.000 0.457 76 P HA -0.096 nan 4.420 nan 0.000 0.218 76 P C 1.203 178.346 177.300 -0.262 0.000 1.148 76 P CA 1.753 64.749 63.100 -0.173 0.000 0.822 76 P CB -0.194 31.422 31.700 -0.138 0.000 0.784 77 V N -5.727 113.961 119.914 -0.377 0.000 3.421 77 V HA 0.169 4.295 4.120 0.009 0.000 0.316 77 V C 0.261 176.268 176.094 -0.146 0.000 1.347 77 V CA -0.557 61.508 62.300 -0.390 0.000 1.183 77 V CB -1.817 29.576 31.823 -0.717 0.000 1.092 77 V HN -0.059 nan 8.190 nan 0.000 0.433 78 Y N 1.990 122.088 120.300 -0.337 0.000 2.585 78 Y HA 0.587 5.142 4.550 0.009 0.000 0.354 78 Y C -0.635 175.111 175.900 -0.257 0.000 1.024 78 Y CA -1.902 56.170 58.100 -0.046 0.000 1.321 78 Y CB 0.203 38.696 38.460 0.056 0.000 1.151 78 Y HN 0.280 nan 8.280 nan 0.000 0.525 79 F N 8.947 128.852 119.950 -0.076 0.000 2.550 79 F HA 0.328 4.860 4.527 0.009 0.000 0.348 79 F C -1.693 173.976 175.800 -0.219 0.000 1.219 79 F CA -1.950 55.996 58.000 -0.089 0.000 1.203 79 F CB 0.895 40.061 39.000 0.277 0.000 1.436 79 F HN 0.386 nan 8.300 nan 0.000 0.541 80 P HA -0.171 nan 4.420 nan 0.000 0.215 80 P C 1.208 178.544 177.300 0.060 0.000 1.157 80 P CA 1.630 64.610 63.100 -0.199 0.000 0.863 80 P CB 0.512 31.996 31.700 -0.360 0.000 0.787 81 E N 0.416 120.638 120.200 0.037 0.000 2.106 81 E HA -0.167 4.189 4.350 0.009 0.000 0.192 81 E C 1.977 178.660 176.600 0.139 0.000 0.984 81 E CA 1.211 57.692 56.400 0.135 0.000 0.806 81 E CB -0.523 29.218 29.700 0.069 0.000 0.750 81 E HN 0.394 nan 8.360 nan 0.000 0.458 82 E N 0.185 120.418 120.200 0.055 0.000 2.152 82 E HA 0.004 4.359 4.350 0.009 0.000 0.192 82 E C 2.017 178.501 176.600 -0.194 0.000 0.983 82 E CA 0.615 56.931 56.400 -0.140 0.000 0.818 82 E CB 0.091 29.598 29.700 -0.323 0.000 0.758 82 E HN 0.165 nan 8.360 nan 0.000 0.467 83 L N 0.103 121.248 121.223 -0.130 0.000 2.609 83 L HA 0.112 4.458 4.340 0.009 0.000 0.230 83 L C 0.702 177.572 176.870 0.000 0.000 1.064 83 L CA -0.274 54.465 54.840 -0.168 0.000 0.873 83 L CB -0.115 41.524 42.059 -0.701 0.000 1.139 83 L HN 0.295 nan 8.230 nan 0.000 0.490 84 H N 0.922 119.987 119.070 -0.008 0.000 3.140 84 H HA -0.003 4.558 4.556 0.008 0.000 0.316 84 H C 0.062 175.368 175.328 -0.037 0.000 0.986 84 H CA 0.276 56.378 56.048 0.091 0.000 1.397 84 H CB 0.782 30.587 29.762 0.071 0.000 1.377 84 H HN 0.107 nan 8.280 nan 0.000 0.585 85 R N 2.956 123.375 120.500 -0.135 0.000 2.394 85 R HA 0.023 4.369 4.340 0.009 0.000 0.220 85 R C 2.121 178.286 176.300 -0.224 0.000 0.887 85 R CA 0.121 55.967 56.100 -0.422 0.000 1.034 85 R CB -0.068 29.680 30.300 -0.920 0.000 1.179 85 R HN 0.709 nan 8.270 nan 0.000 0.561 86 K N 1.419 121.803 120.400 -0.028 0.000 2.020 86 K HA -0.124 4.202 4.320 0.009 0.000 0.212 86 K C 1.860 178.514 176.600 0.090 0.000 1.050 86 K CA 1.867 58.194 56.287 0.066 0.000 0.929 86 K CB -0.039 32.535 32.500 0.125 0.000 0.714 86 K HN 0.057 nan 8.250 nan 0.000 0.443 87 A N 1.005 123.899 122.820 0.123 0.000 1.883 87 A HA -0.151 4.175 4.320 0.009 0.000 0.217 87 A C 2.368 179.951 177.584 -0.001 0.000 1.186 87 A CA 2.164 54.260 52.037 0.098 0.000 0.624 87 A CB -0.953 18.151 19.000 0.174 0.000 0.822 87 A HN 0.552 nan 8.150 nan 0.000 0.444 88 A N -0.572 122.202 122.820 -0.076 0.000 1.902 88 A HA -0.031 4.295 4.320 0.009 0.000 0.217 88 A C 2.177 179.718 177.584 -0.072 0.000 1.181 88 A CA 1.532 53.505 52.037 -0.107 0.000 0.623 88 A CB -0.563 18.314 19.000 -0.205 0.000 0.818 88 A HN 0.474 nan 8.150 nan 0.000 0.443 89 L N -0.827 120.357 121.223 -0.065 0.000 2.093 89 L HA -0.169 4.176 4.340 0.009 0.000 0.208 89 L C 2.559 179.300 176.870 -0.216 0.000 1.085 89 L CA 1.365 56.148 54.840 -0.094 0.000 0.755 89 L CB -0.451 41.569 42.059 -0.064 0.000 0.904 89 L HN 0.469 nan 8.230 nan 0.000 0.435 90 E N -0.535 119.545 120.200 -0.200 0.000 2.051 90 E HA -0.243 4.113 4.350 0.009 0.000 0.192 90 E C 2.261 178.532 176.600 -0.549 0.000 0.991 90 E CA 0.964 57.055 56.400 -0.515 0.000 0.799 90 E CB -0.040 29.610 29.700 -0.083 0.000 0.748 90 E HN 0.436 nan 8.360 nan 0.000 0.449 91 Q N 0.814 120.468 119.800 -0.243 0.000 2.061 91 Q HA -0.197 4.148 4.340 0.009 0.000 0.204 91 Q C 1.759 177.662 176.000 -0.163 0.000 0.984 91 Q CA 1.328 57.030 55.803 -0.168 0.000 0.846 91 Q CB -0.280 28.405 28.738 -0.088 0.000 0.902 91 Q HN 0.329 nan 8.270 nan 0.000 0.421 92 D N 0.326 120.662 120.400 -0.106 0.000 2.117 92 D HA -0.055 4.590 4.640 0.009 0.000 0.198 92 D C 2.134 178.519 176.300 0.141 0.000 0.982 92 D CA 0.587 54.634 54.000 0.078 0.000 0.828 92 D CB -0.143 40.799 40.800 0.237 0.000 0.967 92 D HN 0.179 nan 8.370 nan 0.000 0.464 93 L N 0.626 121.746 121.223 -0.172 0.000 2.141 93 L HA -0.068 4.278 4.340 0.009 0.000 0.209 93 L C 2.440 179.131 176.870 -0.298 0.000 1.094 93 L CA 0.743 55.460 54.840 -0.205 0.000 0.763 93 L CB -0.331 41.322 42.059 -0.677 0.000 0.908 93 L HN -0.029 nan 8.230 nan 0.000 0.437 94 A N -0.092 122.328 122.820 -0.667 0.000 1.978 94 A HA -0.274 4.052 4.320 0.009 0.000 0.220 94 A C 2.121 179.697 177.584 -0.015 0.000 1.170 94 A CA 1.596 53.439 52.037 -0.323 0.000 0.636 94 A CB -0.668 18.190 19.000 -0.236 0.000 0.810 94 A HN 0.449 nan 8.150 nan 0.000 0.448 95 F N -1.328 118.517 119.950 -0.176 0.000 2.149 95 F HA -0.034 4.501 4.527 0.014 0.000 0.294 95 F C 1.935 177.616 175.800 -0.198 0.000 1.095 95 F CA 1.318 59.175 58.000 -0.239 0.000 1.276 95 F CB -0.420 38.328 39.000 -0.421 0.000 1.023 95 F HN 0.340 nan 8.300 nan 0.000 0.480 96 W N -1.381 119.914 121.300 -0.010 0.000 2.418 96 W HA -0.129 4.537 4.660 0.010 0.000 0.292 96 W C 1.478 177.841 176.519 -0.259 0.000 1.213 96 W CA 0.947 58.206 57.345 -0.143 0.000 1.283 96 W CB -0.377 29.147 29.460 0.106 0.000 1.119 96 W HN 0.028 nan 8.180 nan 0.000 0.542 97 Y N -0.532 119.860 120.300 0.154 0.000 2.481 97 Y HA 0.394 4.946 4.550 0.003 0.000 0.247 97 Y C 1.397 177.364 175.900 0.110 0.000 1.151 97 Y CA 0.309 58.495 58.100 0.143 0.000 1.238 97 Y CB 0.231 38.816 38.460 0.208 0.000 1.179 97 Y HN -0.064 nan 8.280 nan 0.000 0.524 98 G N 0.876 109.783 108.800 0.178 0.000 2.725 98 G HA2 -0.244 3.722 3.960 0.009 0.000 0.220 98 G HA3 -0.244 3.722 3.960 0.009 0.000 0.220 98 G C -2.044 173.011 174.900 0.258 0.000 1.357 98 G CA -0.478 44.702 45.100 0.134 0.000 0.866 98 G HN 0.057 nan 8.290 nan 0.000 0.548 99 P HA -0.004 nan 4.420 nan 0.000 0.218 99 P C 1.526 178.910 177.300 0.140 0.000 1.149 99 P CA 1.326 64.542 63.100 0.193 0.000 0.817 99 P CB -0.020 31.738 31.700 0.096 0.000 0.785 100 R N -0.491 120.067 120.500 0.097 0.000 2.449 100 R HA 0.057 4.403 4.340 0.009 0.000 0.262 100 R C 1.779 178.052 176.300 -0.045 0.000 1.006 100 R CA -0.155 55.936 56.100 -0.016 0.000 1.104 100 R CB -0.589 29.716 30.300 0.008 0.000 1.206 100 R HN 0.433 nan 8.270 nan 0.000 0.538 101 W N 0.729 122.023 121.300 -0.011 0.000 2.321 101 W HA -0.263 4.396 4.660 -0.002 0.000 0.306 101 W C 1.075 177.473 176.519 -0.202 0.000 1.217 101 W CA 0.940 58.244 57.345 -0.069 0.000 1.257 101 W CB -0.736 28.690 29.460 -0.056 0.000 1.145 101 W HN 0.198 nan 8.180 nan 0.000 0.509 102 Q N 0.942 120.109 119.800 -1.055 0.000 2.291 102 Q HA -0.157 4.189 4.340 0.009 0.000 0.205 102 Q C 1.940 177.685 176.000 -0.425 0.000 0.970 102 Q CA 1.791 57.012 55.803 -0.969 0.000 0.876 102 Q CB 0.010 27.960 28.738 -1.313 0.000 0.935 102 Q HN 0.484 nan 8.270 nan 0.000 0.455 103 E N -0.990 119.023 120.200 -0.312 0.000 2.190 103 E HA -0.087 4.269 4.350 0.009 0.000 0.191 103 E C 1.749 178.298 176.600 -0.085 0.000 0.978 103 E CA 1.027 57.329 56.400 -0.162 0.000 0.839 103 E CB 0.520 30.143 29.700 -0.128 0.000 0.787 103 E HN 0.311 nan 8.360 nan 0.000 0.473 104 V N -0.184 119.690 119.914 -0.066 0.000 3.565 104 V HA 0.203 4.329 4.120 0.009 0.000 0.260 104 V C 1.012 177.093 176.094 -0.022 0.000 1.231 104 V CA -0.414 61.895 62.300 0.015 0.000 1.100 104 V CB -0.739 31.153 31.823 0.115 0.000 0.807 104 V HN 0.141 nan 8.190 nan 0.000 0.454 105 I N 1.075 121.521 120.570 -0.206 0.000 2.710 105 I HA 0.363 4.538 4.170 0.009 0.000 0.286 105 I C -1.715 174.391 176.117 -0.020 0.000 1.181 105 I CA -1.560 59.520 61.300 -0.366 0.000 1.430 105 I CB -0.332 37.396 38.000 -0.455 0.000 1.367 105 I HN 0.064 nan 8.210 nan 0.000 0.577 106 P HA 0.069 nan 4.420 nan 0.000 0.275 106 P C -1.363 176.054 177.300 0.194 0.000 1.228 106 P CA 0.147 63.317 63.100 0.117 0.000 0.786 106 P CB 0.570 32.333 31.700 0.104 0.000 0.927 107 Y N 1.778 122.030 120.300 -0.080 0.000 2.609 107 Y HA 0.242 4.798 4.550 0.010 0.000 0.350 107 Y C -0.024 175.773 175.900 -0.171 0.000 1.050 107 Y CA -0.657 57.295 58.100 -0.246 0.000 1.290 107 Y CB 0.221 38.485 38.460 -0.325 0.000 1.094 107 Y HN 0.354 nan 8.280 nan 0.000 0.583 108 T N 1.999 116.382 114.554 -0.283 0.000 2.874 108 T HA 0.342 4.698 4.350 0.009 0.000 0.281 108 T C -1.921 172.552 174.700 -0.377 0.000 0.994 108 T CA -1.989 59.953 62.100 -0.263 0.000 1.015 108 T CB 1.722 70.492 68.868 -0.164 0.000 1.028 108 T HN 0.224 nan 8.240 nan 0.000 0.523 109 P HA -0.126 nan 4.420 nan 0.000 0.216 109 P C 1.600 178.770 177.300 -0.217 0.000 1.154 109 P CA 1.769 64.728 63.100 -0.237 0.000 0.865 109 P CB -0.305 31.304 31.700 -0.152 0.000 0.789 110 A N -1.501 121.210 122.820 -0.182 0.000 1.969 110 A HA -0.146 4.179 4.320 0.009 0.000 0.218 110 A C 2.124 179.634 177.584 -0.124 0.000 1.169 110 A CA 1.556 53.511 52.037 -0.136 0.000 0.635 110 A CB -1.267 17.658 19.000 -0.124 0.000 0.810 110 A HN 0.125 nan 8.150 nan 0.000 0.445 111 M N -0.967 118.510 119.600 -0.205 0.000 2.132 111 M HA -0.199 4.287 4.480 0.009 0.000 0.263 111 M C 2.380 178.553 176.300 -0.212 0.000 1.065 111 M CA 1.632 56.822 55.300 -0.184 0.000 1.122 111 M CB -0.527 31.944 32.600 -0.216 0.000 1.365 111 M HN 0.452 nan 8.290 nan 0.000 0.411 112 Q N 0.117 119.628 119.800 -0.483 0.000 2.096 112 Q HA -0.157 4.189 4.340 0.009 0.000 0.204 112 Q C 2.165 178.097 176.000 -0.113 0.000 0.982 112 Q CA 1.443 57.003 55.803 -0.404 0.000 0.850 112 Q CB -0.229 28.206 28.738 -0.505 0.000 0.901 112 Q HN 0.476 nan 8.270 nan 0.000 0.422 113 R N -0.618 119.823 120.500 -0.097 0.000 2.096 113 R HA -0.161 4.185 4.340 0.009 0.000 0.235 113 R C 2.162 178.481 176.300 0.032 0.000 1.127 113 R CA 1.234 57.313 56.100 -0.035 0.000 0.968 113 R CB -0.289 29.978 30.300 -0.054 0.000 0.861 113 R HN 0.278 nan 8.270 nan 0.000 0.440 114 Y N 1.160 121.403 120.300 -0.095 0.000 2.163 114 Y HA -0.185 4.372 4.550 0.010 0.000 0.288 114 Y C 2.198 178.031 175.900 -0.113 0.000 1.136 114 Y CA 0.858 58.905 58.100 -0.089 0.000 1.147 114 Y CB -0.539 37.856 38.460 -0.108 0.000 0.987 114 Y HN -0.252 nan 8.280 nan 0.000 0.509 115 V N 0.775 120.764 119.914 0.126 0.000 2.343 115 V HA -0.328 3.797 4.120 0.009 0.000 0.247 115 V C 2.484 178.608 176.094 0.051 0.000 1.051 115 V CA 2.319 64.635 62.300 0.026 0.000 1.036 115 V CB -0.692 31.212 31.823 0.135 0.000 0.654 115 V HN 0.325 nan 8.190 nan 0.000 0.451 116 K N 0.114 120.568 120.400 0.090 0.000 2.032 116 K HA -0.286 4.039 4.320 0.009 0.000 0.209 116 K C 2.359 178.989 176.600 0.051 0.000 1.048 116 K CA 2.006 58.346 56.287 0.088 0.000 0.927 116 K CB -0.152 32.375 32.500 0.045 0.000 0.712 116 K HN 0.216 nan 8.250 nan 0.000 0.441 117 R N 1.071 121.582 120.500 0.017 0.000 2.081 117 R HA -0.029 4.317 4.340 0.009 0.000 0.235 117 R C 2.209 178.441 176.300 -0.113 0.000 1.131 117 R CA 1.350 57.441 56.100 -0.015 0.000 0.960 117 R CB -0.677 29.624 30.300 0.003 0.000 0.856 117 R HN 0.284 nan 8.270 nan 0.000 0.436 118 L N -0.425 120.676 121.223 -0.203 0.000 2.012 118 L HA -0.250 4.095 4.340 0.009 0.000 0.210 118 L C 2.440 179.154 176.870 -0.260 0.000 1.073 118 L CA 1.582 56.200 54.840 -0.370 0.000 0.748 118 L CB -0.610 41.209 42.059 -0.401 0.000 0.891 118 L HN 0.378 nan 8.230 nan 0.000 0.431 119 H N -0.291 118.731 119.070 -0.081 0.000 2.389 119 H HA -0.107 4.455 4.556 0.009 0.000 0.299 119 H C 2.191 177.494 175.328 -0.042 0.000 1.081 119 H CA 1.215 57.230 56.048 -0.056 0.000 1.345 119 H CB 0.048 29.788 29.762 -0.036 0.000 1.393 119 H HN 0.457 nan 8.280 nan 0.000 0.520 120 E N 0.150 120.398 120.200 0.079 0.000 2.077 120 E HA -0.109 4.247 4.350 0.009 0.000 0.193 120 E C 2.405 179.024 176.600 0.031 0.000 0.989 120 E CA 1.053 57.480 56.400 0.046 0.000 0.800 120 E CB 0.138 29.860 29.700 0.036 0.000 0.746 120 E HN 0.105 nan 8.360 nan 0.000 0.452 121 V N 0.648 120.567 119.914 0.009 0.000 2.270 121 V HA -0.196 3.929 4.120 0.009 0.000 0.245 121 V C 2.361 178.464 176.094 0.015 0.000 1.043 121 V CA 2.066 64.382 62.300 0.026 0.000 1.014 121 V CB -0.982 30.864 31.823 0.039 0.000 0.645 121 V HN 0.433 nan 8.190 nan 0.000 0.447 122 G N -0.611 108.179 108.800 -0.017 0.000 2.432 122 G HA2 -0.237 3.728 3.960 0.009 0.000 0.219 122 G HA3 -0.237 3.728 3.960 0.009 0.000 0.219 122 G C 1.785 176.687 174.900 0.002 0.000 1.135 122 G CA 0.748 45.833 45.100 -0.024 0.000 0.767 122 G HN 0.450 nan 8.290 nan 0.000 0.550 123 R N -0.629 119.885 120.500 0.024 0.000 2.112 123 R HA 0.085 4.430 4.340 0.009 0.000 0.216 123 R C 2.681 178.991 176.300 0.016 0.000 1.080 123 R CA 1.588 57.700 56.100 0.020 0.000 0.996 123 R CB 0.026 30.340 30.300 0.024 0.000 0.902 123 R HN 0.504 nan 8.270 nan 0.000 0.449 124 T N -3.109 111.458 114.554 0.022 0.000 2.964 124 T HA 0.162 4.517 4.350 0.009 0.000 0.249 124 T C 0.582 175.299 174.700 0.028 0.000 1.000 124 T CA -0.233 61.880 62.100 0.022 0.000 0.992 124 T CB 0.499 69.379 68.868 0.021 0.000 1.087 124 T HN 0.048 nan 8.240 nan 0.000 0.489 125 E N 2.365 122.587 120.200 0.037 0.000 3.896 125 E HA 0.229 4.584 4.350 0.009 0.000 0.217 125 E C -2.177 174.460 176.600 0.062 0.000 1.150 125 E CA -1.879 54.551 56.400 0.050 0.000 1.338 125 E CB 1.438 31.174 29.700 0.060 0.000 1.242 125 E HN 0.324 nan 8.360 nan 0.000 0.435 126 P HA -0.232 nan 4.420 nan 0.000 0.225 126 P C 1.180 178.545 177.300 0.109 0.000 1.148 126 P CA 1.132 64.264 63.100 0.053 0.000 0.779 126 P CB 0.271 31.990 31.700 0.031 0.000 0.780 127 E N 0.707 120.969 120.200 0.103 0.000 2.338 127 E HA -0.111 4.245 4.350 0.009 0.000 0.197 127 E C 1.618 178.304 176.600 0.144 0.000 1.007 127 E CA 0.820 57.291 56.400 0.119 0.000 0.849 127 E CB -0.925 28.823 29.700 0.079 0.000 0.774 127 E HN 0.351 nan 8.360 nan 0.000 0.506 128 L N 0.236 121.548 121.223 0.150 0.000 2.607 128 L HA 0.125 4.471 4.340 0.009 0.000 0.228 128 L C 2.134 179.160 176.870 0.261 0.000 1.123 128 L CA -0.250 54.695 54.840 0.174 0.000 0.890 128 L CB -0.127 42.022 42.059 0.151 0.000 1.103 128 L HN 0.043 nan 8.230 nan 0.000 0.468 129 L N 0.028 121.414 121.223 0.272 0.000 2.131 129 L HA -0.158 4.188 4.340 0.009 0.000 0.210 129 L C 2.398 179.589 176.870 0.534 0.000 1.092 129 L CA 1.388 56.411 54.840 0.305 0.000 0.759 129 L CB -0.348 41.742 42.059 0.051 0.000 0.903 129 L HN 0.072 nan 8.230 nan 0.000 0.435 130 V N -0.440 119.824 119.914 0.582 0.000 2.392 130 V HA -0.314 3.812 4.120 0.009 0.000 0.249 130 V C 2.556 178.914 176.094 0.439 0.000 1.059 130 V CA 1.882 64.493 62.300 0.517 0.000 1.051 130 V CB -0.503 31.467 31.823 0.246 0.000 0.658 130 V HN 0.562 nan 8.190 nan 0.000 0.455 131 A N -1.353 121.657 122.820 0.317 0.000 1.933 131 A HA -0.250 4.076 4.320 0.009 0.000 0.218 131 A C 1.912 179.652 177.584 0.260 0.000 1.175 131 A CA 2.130 54.316 52.037 0.247 0.000 0.628 131 A CB -0.879 18.180 19.000 0.099 0.000 0.814 131 A HN 0.784 nan 8.150 nan 0.000 0.444 132 H N -0.857 118.383 119.070 0.284 0.000 2.395 132 H HA 0.176 4.738 4.556 0.009 0.000 0.299 132 H C 2.443 177.896 175.328 0.209 0.000 1.070 132 H CA 1.276 57.451 56.048 0.211 0.000 1.356 132 H CB -0.011 29.837 29.762 0.143 0.000 1.401 132 H HN 0.517 nan 8.280 nan 0.000 0.524 133 A N 0.363 123.474 122.820 0.486 0.000 1.902 133 A HA -0.233 4.093 4.320 0.009 0.000 0.217 133 A C 2.105 180.015 177.584 0.543 0.000 1.181 133 A CA 1.621 53.998 52.037 0.567 0.000 0.623 133 A CB -0.982 18.609 19.000 0.985 0.000 0.818 133 A HN 0.602 nan 8.150 nan 0.000 0.443 134 Y N 1.379 121.943 120.300 0.439 0.000 2.114 134 Y HA -0.208 4.348 4.550 0.010 0.000 0.284 134 Y C 2.550 178.586 175.900 0.227 0.000 1.143 134 Y CA 2.471 60.789 58.100 0.364 0.000 1.135 134 Y CB -0.873 37.790 38.460 0.339 0.000 0.980 134 Y HN 0.286 nan 8.280 nan 0.000 0.499 135 T N 1.506 116.096 114.554 0.060 0.000 2.684 135 T HA -0.152 4.203 4.350 0.009 0.000 0.267 135 T C 1.963 176.549 174.700 -0.191 0.000 1.036 135 T CA 1.586 63.592 62.100 -0.157 0.000 1.148 135 T CB -0.166 68.678 68.868 -0.040 0.000 0.863 135 T HN 0.263 nan 8.240 nan 0.000 0.436 136 R N -0.128 120.309 120.500 -0.105 0.000 2.056 136 R HA 0.028 4.373 4.340 0.009 0.000 0.227 136 R C 2.392 178.680 176.300 -0.019 0.000 1.149 136 R CA 1.313 57.317 56.100 -0.161 0.000 0.937 136 R CB -0.906 29.110 30.300 -0.472 0.000 0.835 136 R HN 0.418 nan 8.270 nan 0.000 0.430 137 Y N 0.989 121.357 120.300 0.114 0.000 2.114 137 Y HA -0.184 4.371 4.550 0.009 0.000 0.284 137 Y C 2.352 178.168 175.900 -0.141 0.000 1.143 137 Y CA 1.023 59.160 58.100 0.061 0.000 1.135 137 Y CB -0.749 37.708 38.460 -0.004 0.000 0.980 137 Y HN -0.044 nan 8.280 nan 0.000 0.499 138 L N -0.452 120.740 121.223 -0.052 0.000 2.141 138 L HA -0.077 4.268 4.340 0.009 0.000 0.209 138 L C 2.535 179.333 176.870 -0.120 0.000 1.094 138 L CA 1.855 56.609 54.840 -0.143 0.000 0.763 138 L CB -1.401 40.566 42.059 -0.152 0.000 0.908 138 L HN 0.285 nan 8.230 nan 0.000 0.437 139 G N -1.019 107.707 108.800 -0.122 0.000 2.433 139 G HA2 -0.252 3.713 3.960 0.009 0.000 0.216 139 G HA3 -0.252 3.713 3.960 0.009 0.000 0.216 139 G C 1.240 176.163 174.900 0.037 0.000 1.186 139 G CA 0.800 45.876 45.100 -0.039 0.000 0.779 139 G HN 0.332 nan 8.290 nan 0.000 0.543 140 D N 0.045 120.499 120.400 0.091 0.000 2.178 140 D HA -0.073 4.573 4.640 0.009 0.000 0.201 140 D C 2.301 178.666 176.300 0.110 0.000 0.980 140 D CA 0.357 54.461 54.000 0.174 0.000 0.842 140 D CB -0.258 40.734 40.800 0.320 0.000 0.948 140 D HN 0.240 nan 8.370 nan 0.000 0.472 141 L N 0.478 121.625 121.223 -0.128 0.000 2.093 141 L HA -0.059 4.286 4.340 0.009 0.000 0.208 141 L C 1.998 178.780 176.870 -0.148 0.000 1.085 141 L CA 1.465 56.044 54.840 -0.435 0.000 0.755 141 L CB -0.437 41.182 42.059 -0.733 0.000 0.904 141 L HN -0.161 nan 8.230 nan 0.000 0.435 142 S N -0.562 115.103 115.700 -0.058 0.000 2.371 142 S HA -0.007 4.469 4.470 0.009 0.000 0.224 142 S C 1.696 176.333 174.600 0.061 0.000 1.029 142 S CA 1.050 59.253 58.200 0.004 0.000 0.978 142 S CB -0.528 62.687 63.200 0.025 0.000 0.833 142 S HN 0.649 nan 8.310 nan 0.000 0.466 143 G N 0.426 109.288 108.800 0.104 0.000 2.921 143 G HA2 0.307 4.273 3.960 0.009 0.000 0.213 143 G HA3 0.307 4.273 3.960 0.009 0.000 0.213 143 G C 1.300 176.333 174.900 0.220 0.000 1.143 143 G CA 0.474 45.666 45.100 0.154 0.000 0.764 143 G HN 0.504 nan 8.290 nan 0.000 0.542 144 G N 1.156 110.098 108.800 0.237 0.000 2.649 144 G HA2 -0.323 3.643 3.960 0.009 0.000 0.220 144 G HA3 -0.323 3.643 3.960 0.009 0.000 0.220 144 G C 1.748 176.843 174.900 0.324 0.000 1.189 144 G CA 1.226 46.536 45.100 0.351 0.000 0.777 144 G HN 0.384 nan 8.290 nan 0.000 0.602 145 Q N -0.077 119.837 119.800 0.190 0.000 2.123 145 Q HA 0.006 4.352 4.340 0.009 0.000 0.199 145 Q C 3.039 179.094 176.000 0.092 0.000 0.966 145 Q CA 1.012 56.889 55.803 0.123 0.000 0.845 145 Q CB -0.651 28.137 28.738 0.082 0.000 0.907 145 Q HN 0.450 nan 8.270 nan 0.000 0.439 146 V N 1.344 121.323 119.914 0.109 0.000 2.307 146 V HA -0.228 3.898 4.120 0.009 0.000 0.245 146 V C 2.445 178.614 176.094 0.124 0.000 1.045 146 V CA 1.324 63.683 62.300 0.097 0.000 1.024 146 V CB -0.656 31.231 31.823 0.106 0.000 0.651 146 V HN 0.230 nan 8.190 nan 0.000 0.449 147 L N -0.129 121.216 121.223 0.203 0.000 2.046 147 L HA -0.217 4.129 4.340 0.009 0.000 0.208 147 L C 2.583 179.439 176.870 -0.023 0.000 1.077 147 L CA 1.931 56.943 54.840 0.286 0.000 0.747 147 L CB -0.654 41.651 42.059 0.411 0.000 0.896 147 L HN 0.308 nan 8.230 nan 0.000 0.432 148 K N 0.786 121.054 120.400 -0.220 0.000 2.032 148 K HA -0.262 4.064 4.320 0.009 0.000 0.209 148 K C 2.270 178.767 176.600 -0.173 0.000 1.048 148 K CA 1.705 57.782 56.287 -0.350 0.000 0.927 148 K CB -0.028 32.400 32.500 -0.121 0.000 0.712 148 K HN 0.080 nan 8.250 nan 0.000 0.441 149 K N 0.593 120.943 120.400 -0.082 0.000 2.097 149 K HA -0.120 4.205 4.320 0.009 0.000 0.206 149 K C 2.033 178.564 176.600 -0.116 0.000 1.049 149 K CA 1.456 57.697 56.287 -0.076 0.000 0.933 149 K CB -0.077 32.400 32.500 -0.039 0.000 0.717 149 K HN 0.167 nan 8.250 nan 0.000 0.442 150 I N 0.791 121.285 120.570 -0.128 0.000 2.179 150 I HA -0.259 3.916 4.170 0.009 0.000 0.242 150 I C 2.463 178.376 176.117 -0.340 0.000 1.088 150 I CA 1.241 62.386 61.300 -0.259 0.000 1.357 150 I CB -0.365 37.413 38.000 -0.370 0.000 1.051 150 I HN 0.227 nan 8.210 nan 0.000 0.409 151 A N 0.103 122.757 122.820 -0.277 0.000 1.902 151 A HA -0.263 4.063 4.320 0.009 0.000 0.217 151 A C 2.268 179.681 177.584 -0.286 0.000 1.181 151 A CA 1.617 53.441 52.037 -0.354 0.000 0.623 151 A CB -0.638 18.097 19.000 -0.443 0.000 0.818 151 A HN 0.473 nan 8.150 nan 0.000 0.443 152 Q N -0.823 118.857 119.800 -0.200 0.000 2.084 152 Q HA -0.185 4.160 4.340 0.009 0.000 0.202 152 Q C 2.207 178.136 176.000 -0.118 0.000 0.978 152 Q CA 1.810 57.534 55.803 -0.131 0.000 0.844 152 Q CB -0.158 28.520 28.738 -0.100 0.000 0.898 152 Q HN 0.693 nan 8.270 nan 0.000 0.426 153 K N -0.263 120.055 120.400 -0.137 0.000 2.155 153 K HA -0.041 4.284 4.320 0.009 0.000 0.203 153 K C 1.771 178.294 176.600 -0.129 0.000 1.052 153 K CA 0.945 57.160 56.287 -0.120 0.000 0.948 153 K CB 0.071 32.498 32.500 -0.123 0.000 0.728 153 K HN 0.146 nan 8.250 nan 0.000 0.448 154 A N 0.355 123.068 122.820 -0.177 0.000 1.997 154 A HA 0.100 4.425 4.320 0.009 0.000 0.212 154 A C 1.790 179.302 177.584 -0.120 0.000 1.178 154 A CA 0.398 52.332 52.037 -0.172 0.000 0.698 154 A CB -0.053 18.792 19.000 -0.258 0.000 0.842 154 A HN 0.217 nan 8.150 nan 0.000 0.458 155 L N -1.231 119.919 121.223 -0.120 0.000 2.477 155 L HA 0.079 4.425 4.340 0.009 0.000 0.220 155 L C 0.474 177.361 176.870 0.028 0.000 1.106 155 L CA 0.527 55.343 54.840 -0.041 0.000 0.851 155 L CB -0.240 41.789 42.059 -0.050 0.000 0.994 155 L HN 0.401 nan 8.230 nan 0.000 0.462 156 D N 1.408 121.806 120.400 -0.004 0.000 2.697 156 D HA -0.168 4.477 4.640 0.009 0.000 0.238 156 D C -0.076 176.249 176.300 0.042 0.000 1.152 156 D CA 0.386 54.390 54.000 0.007 0.000 0.666 156 D CB -0.838 39.963 40.800 0.002 0.000 1.037 156 D HN 0.297 nan 8.370 nan 0.000 0.423 157 L N -2.123 119.133 121.223 0.055 0.000 2.436 157 L HA 0.733 5.079 4.340 0.009 0.000 0.265 157 L C -1.211 175.675 176.870 0.027 0.000 1.168 157 L CA -1.622 53.265 54.840 0.079 0.000 0.815 157 L CB -0.287 41.814 42.059 0.069 0.000 1.109 157 L HN -0.138 nan 8.230 nan 0.000 0.462 158 P HA 0.043 nan 4.420 nan 0.000 0.272 158 P C -0.160 177.122 177.300 -0.029 0.000 1.254 158 P CA -0.508 62.603 63.100 0.019 0.000 0.795 158 P CB 0.476 32.209 31.700 0.054 0.000 1.022 159 S N -0.351 115.332 115.700 -0.029 0.000 3.456 159 S HA 0.073 4.549 4.470 0.009 0.000 0.229 159 S C 1.126 175.689 174.600 -0.061 0.000 1.416 159 S CA 0.201 58.372 58.200 -0.048 0.000 1.197 159 S CB -1.531 61.649 63.200 -0.033 0.000 1.201 159 S HN 0.451 nan 8.310 nan 0.000 0.479 160 S N 0.669 116.310 115.700 -0.098 0.000 2.486 160 S HA 0.266 4.741 4.470 0.009 0.000 0.220 160 S C 1.638 176.143 174.600 -0.158 0.000 1.011 160 S CA 0.525 58.661 58.200 -0.107 0.000 0.921 160 S CB -0.477 62.666 63.200 -0.095 0.000 0.785 160 S HN 1.228 nan 8.310 nan 0.000 0.517 161 G N 0.743 109.426 108.800 -0.196 0.000 2.160 161 G HA2 -0.214 3.751 3.960 0.009 0.000 0.251 161 G HA3 -0.214 3.751 3.960 0.009 0.000 0.251 161 G C -0.255 174.505 174.900 -0.235 0.000 1.008 161 G CA 0.443 45.439 45.100 -0.175 0.000 0.724 161 G HN 0.633 nan 8.290 nan 0.000 0.514 162 E N -2.342 117.601 120.200 -0.428 0.000 2.413 162 E HA 0.567 4.923 4.350 0.009 0.000 0.277 162 E C 0.772 176.808 176.600 -0.940 0.000 0.958 162 E CA -0.389 55.696 56.400 -0.525 0.000 0.779 162 E CB 1.646 31.096 29.700 -0.417 0.000 1.278 162 E HN 1.176 nan 8.360 nan 0.000 0.456 163 G N 0.591 109.052 108.800 -0.566 0.000 2.253 163 G HA2 -0.207 3.759 3.960 0.009 0.000 0.209 163 G HA3 -0.207 3.759 3.960 0.009 0.000 0.209 163 G C 0.335 175.434 174.900 0.332 0.000 0.997 163 G CA -0.054 44.807 45.100 -0.399 0.000 0.640 163 G HN 0.358 nan 8.290 nan 0.000 0.496 164 L N 0.615 121.964 121.223 0.211 0.000 3.366 164 L HA 0.545 4.891 4.340 0.009 0.000 0.304 164 L C 2.204 179.285 176.870 0.352 0.000 1.292 164 L CA 0.431 55.554 54.840 0.473 0.000 1.012 164 L CB 0.608 42.860 42.059 0.322 0.000 1.414 164 L HN 0.247 nan 8.230 nan 0.000 0.603 165 A N 0.412 123.335 122.820 0.171 0.000 1.969 165 A HA -0.226 4.099 4.320 0.009 0.000 0.218 165 A C 1.959 179.514 177.584 -0.048 0.000 1.169 165 A CA 1.253 53.308 52.037 0.031 0.000 0.635 165 A CB -0.451 18.529 19.000 -0.034 0.000 0.810 165 A HN 0.497 nan 8.150 nan 0.000 0.445 166 F N -0.026 119.817 119.950 -0.179 0.000 2.202 166 F HA -0.172 4.361 4.527 0.009 0.000 0.301 166 F C 1.428 176.892 175.800 -0.560 0.000 1.082 166 F CA 1.461 59.178 58.000 -0.470 0.000 1.313 166 F CB -0.340 38.314 39.000 -0.576 0.000 1.024 166 F HN 0.206 nan 8.300 nan 0.000 0.495 167 F N -0.103 119.719 119.950 -0.214 0.000 2.780 167 F HA 0.117 4.648 4.527 0.008 0.000 0.299 167 F C 0.865 176.556 175.800 -0.181 0.000 1.146 167 F CA 0.398 58.274 58.000 -0.206 0.000 1.428 167 F CB -0.615 38.439 39.000 0.090 0.000 1.115 167 F HN -0.299 nan 8.300 nan 0.000 0.583 168 T N 0.736 115.217 114.554 -0.122 0.000 2.779 168 T HA 0.332 4.688 4.350 0.009 0.000 0.280 168 T C -0.738 173.781 174.700 -0.300 0.000 0.987 168 T CA -0.302 61.742 62.100 -0.093 0.000 0.966 168 T CB 0.537 69.381 68.868 -0.040 0.000 0.933 168 T HN -0.221 nan 8.240 nan 0.000 0.442 169 F N 5.474 125.306 119.950 -0.196 0.000 2.351 169 F HA 0.292 4.826 4.527 0.011 0.000 0.362 169 F C -1.151 174.537 175.800 -0.186 0.000 1.131 169 F CA -2.402 55.452 58.000 -0.243 0.000 1.187 169 F CB 1.118 39.941 39.000 -0.297 0.000 1.434 169 F HN 0.417 nan 8.300 nan 0.000 0.553 170 P HA -0.120 nan 4.420 nan 0.000 0.223 170 P C 0.206 177.489 177.300 -0.028 0.000 1.151 170 P CA 1.304 64.379 63.100 -0.042 0.000 0.787 170 P CB 0.229 31.891 31.700 -0.063 0.000 0.788 171 N N -0.567 118.111 118.700 -0.037 0.000 2.322 171 N HA 0.176 4.922 4.740 0.009 0.000 0.194 171 N C 0.136 175.601 175.510 -0.075 0.000 1.126 171 N CA -0.088 52.941 53.050 -0.035 0.000 0.845 171 N CB 0.018 38.495 38.487 -0.016 0.000 0.976 171 N HN 0.182 nan 8.380 nan 0.000 0.475 172 I N 0.565 121.080 120.570 -0.091 0.000 2.437 172 I HA 0.286 4.461 4.170 0.009 0.000 0.279 172 I C 0.692 176.774 176.117 -0.058 0.000 1.028 172 I CA -0.452 60.766 61.300 -0.137 0.000 1.142 172 I CB 1.637 39.439 38.000 -0.329 0.000 1.266 172 I HN -0.004 nan 8.210 nan 0.000 0.461 173 A N 3.842 126.646 122.820 -0.027 0.000 1.898 173 A HA 0.004 4.329 4.320 0.009 0.000 0.214 173 A C 1.233 178.812 177.584 -0.008 0.000 1.183 173 A CA 0.928 52.959 52.037 -0.009 0.000 0.622 173 A CB 0.095 19.096 19.000 0.002 0.000 0.824 173 A HN 0.547 nan 8.150 nan 0.000 0.444 174 S N -1.447 114.250 115.700 -0.004 0.000 2.640 174 S HA 0.567 5.042 4.470 0.009 0.000 0.320 174 S C 0.818 175.418 174.600 0.000 0.000 1.097 174 S CA -0.027 58.173 58.200 0.001 0.000 1.092 174 S CB 1.264 64.470 63.200 0.011 0.000 0.988 174 S HN 0.731 nan 8.310 nan 0.000 0.470 175 A N 4.461 127.267 122.820 -0.022 0.000 1.883 175 A HA -0.039 4.287 4.320 0.009 0.000 0.217 175 A C 2.114 179.704 177.584 0.009 0.000 1.186 175 A CA 2.505 54.519 52.037 -0.039 0.000 0.624 175 A CB -1.576 17.387 19.000 -0.062 0.000 0.822 175 A HN 0.800 nan 8.150 nan 0.000 0.444 176 T N -0.362 114.196 114.554 0.007 0.000 2.684 176 T HA -0.181 4.175 4.350 0.009 0.000 0.267 176 T C 1.981 176.687 174.700 0.010 0.000 1.036 176 T CA 1.729 63.834 62.100 0.009 0.000 1.148 176 T CB -0.216 68.655 68.868 0.006 0.000 0.863 176 T HN 0.596 nan 8.240 nan 0.000 0.436 177 K N -0.036 120.375 120.400 0.018 0.000 2.032 177 K HA -0.124 4.202 4.320 0.009 0.000 0.209 177 K C 2.093 178.695 176.600 0.004 0.000 1.048 177 K CA 1.455 57.750 56.287 0.012 0.000 0.927 177 K CB -0.322 32.192 32.500 0.024 0.000 0.712 177 K HN 0.320 nan 8.250 nan 0.000 0.441 178 F N 1.719 121.600 119.950 -0.115 0.000 2.146 178 F HA -0.113 4.420 4.527 0.010 0.000 0.298 178 F C 1.954 177.668 175.800 -0.143 0.000 1.096 178 F CA 1.447 59.342 58.000 -0.176 0.000 1.275 178 F CB 0.057 38.913 39.000 -0.239 0.000 1.008 178 F HN -0.061 nan 8.300 nan 0.000 0.480 179 K N -0.051 120.352 120.400 0.005 0.000 2.044 179 K HA -0.261 4.064 4.320 0.009 0.000 0.210 179 K C 2.081 178.643 176.600 -0.062 0.000 1.049 179 K CA 2.119 58.397 56.287 -0.015 0.000 0.927 179 K CB -0.399 32.117 32.500 0.028 0.000 0.713 179 K HN 0.444 nan 8.250 nan 0.000 0.443 180 Q N 0.483 120.241 119.800 -0.070 0.000 2.096 180 Q HA -0.183 4.163 4.340 0.009 0.000 0.204 180 Q C 2.199 178.124 176.000 -0.124 0.000 0.982 180 Q CA 1.219 56.981 55.803 -0.068 0.000 0.850 180 Q CB -0.170 28.539 28.738 -0.048 0.000 0.901 180 Q HN 0.193 nan 8.270 nan 0.000 0.422 181 L N -0.534 120.553 121.223 -0.225 0.000 2.017 181 L HA -0.195 4.150 4.340 0.009 0.000 0.208 181 L C 2.109 178.767 176.870 -0.352 0.000 1.073 181 L CA 1.779 56.439 54.840 -0.300 0.000 0.745 181 L CB -0.661 41.142 42.059 -0.426 0.000 0.894 181 L HN 0.169 nan 8.230 nan 0.000 0.432 182 Y N 0.170 120.071 120.300 -0.665 0.000 2.242 182 Y HA -0.200 4.356 4.550 0.010 0.000 0.291 182 Y C 2.695 178.492 175.900 -0.171 0.000 1.137 182 Y CA 1.678 59.479 58.100 -0.498 0.000 1.181 182 Y CB -0.058 38.065 38.460 -0.562 0.000 0.989 182 Y HN 0.147 nan 8.280 nan 0.000 0.527 183 R N -1.084 119.413 120.500 -0.003 0.000 2.081 183 R HA -0.176 4.170 4.340 0.009 0.000 0.235 183 R C 2.694 178.947 176.300 -0.079 0.000 1.131 183 R CA 1.467 57.565 56.100 -0.003 0.000 0.960 183 R CB -0.628 29.685 30.300 0.023 0.000 0.856 183 R HN 0.214 nan 8.270 nan 0.000 0.436 184 S N 0.217 115.861 115.700 -0.093 0.000 2.382 184 S HA -0.093 4.383 4.470 0.009 0.000 0.228 184 S C 1.910 176.448 174.600 -0.103 0.000 1.027 184 S CA 0.992 59.141 58.200 -0.084 0.000 0.991 184 S CB 0.012 63.169 63.200 -0.071 0.000 0.823 184 S HN 0.174 nan 8.310 nan 0.000 0.469 185 R N 0.602 121.016 120.500 -0.145 0.000 2.115 185 R HA 0.138 4.484 4.340 0.009 0.000 0.226 185 R C 2.304 178.476 176.300 -0.213 0.000 1.100 185 R CA 1.023 57.027 56.100 -0.160 0.000 0.980 185 R CB -0.838 29.384 30.300 -0.131 0.000 0.875 185 R HN 0.525 nan 8.270 nan 0.000 0.445 186 M N 0.736 120.181 119.600 -0.258 0.000 2.159 186 M HA -0.141 4.345 4.480 0.009 0.000 0.263 186 M C 1.330 177.556 176.300 -0.123 0.000 1.063 186 M CA 1.412 56.594 55.300 -0.197 0.000 1.110 186 M CB -0.286 32.219 32.600 -0.158 0.000 1.374 186 M HN 0.049 nan 8.290 nan 0.000 0.411 187 N N 0.077 118.715 118.700 -0.103 0.000 2.354 187 N HA -0.071 4.674 4.740 0.009 0.000 0.179 187 N C 1.790 177.262 175.510 -0.064 0.000 1.021 187 N CA 1.604 54.610 53.050 -0.074 0.000 0.887 187 N CB -0.369 38.081 38.487 -0.062 0.000 0.974 187 N HN 0.383 nan 8.380 nan 0.000 0.437 188 S N 0.078 115.735 115.700 -0.073 0.000 2.481 188 S HA 0.006 4.482 4.470 0.009 0.000 0.231 188 S C 0.826 175.393 174.600 -0.055 0.000 0.996 188 S CA -0.126 58.039 58.200 -0.059 0.000 0.942 188 S CB -0.272 62.891 63.200 -0.061 0.000 0.768 188 S HN 0.063 nan 8.310 nan 0.000 0.520 189 L N 2.763 123.946 121.223 -0.066 0.000 2.477 189 L HA 0.388 4.734 4.340 0.009 0.000 0.272 189 L C 0.112 176.964 176.870 -0.031 0.000 1.157 189 L CA 0.304 55.113 54.840 -0.051 0.000 0.889 189 L CB 0.290 42.314 42.059 -0.059 0.000 1.158 189 L HN 0.226 nan 8.230 nan 0.000 0.473 190 E N 5.641 125.830 120.200 -0.019 0.000 2.194 190 E HA 0.545 4.900 4.350 0.009 0.000 0.284 190 E C -0.747 175.852 176.600 -0.003 0.000 1.035 190 E CA -0.036 56.357 56.400 -0.012 0.000 0.836 190 E CB 0.524 30.218 29.700 -0.009 0.000 1.070 190 E HN 0.493 nan 8.360 nan 0.000 0.401 191 M N 1.218 120.816 119.600 -0.003 0.000 2.465 191 M HA 0.459 4.945 4.480 0.009 0.000 0.284 191 M C -0.474 175.826 176.300 0.000 0.000 1.212 191 M CA -1.059 54.242 55.300 0.003 0.000 0.910 191 M CB 1.589 34.193 32.600 0.007 0.000 1.725 191 M HN 0.330 nan 8.290 nan 0.000 0.477 192 T N -1.471 113.085 114.554 0.004 0.000 2.860 192 T HA 0.347 4.703 4.350 0.009 0.000 0.299 192 T C -2.118 172.582 174.700 0.000 0.000 1.045 192 T CA -0.949 61.152 62.100 0.002 0.000 1.071 192 T CB 0.155 69.025 68.868 0.004 0.000 0.985 192 T HN 0.561 nan 8.240 nan 0.000 0.537 193 P HA -0.115 nan 4.420 nan 0.000 0.216 193 P C 1.676 178.975 177.300 -0.001 0.000 1.153 193 P CA 1.707 64.805 63.100 -0.004 0.000 0.858 193 P CB -0.330 31.367 31.700 -0.004 0.000 0.789 194 A N -0.829 121.992 122.820 0.002 0.000 1.873 194 A HA -0.148 4.177 4.320 0.009 0.000 0.215 194 A C 2.360 179.949 177.584 0.009 0.000 1.186 194 A CA 1.798 53.838 52.037 0.005 0.000 0.616 194 A CB -1.621 17.382 19.000 0.006 0.000 0.823 194 A HN 0.032 nan 8.150 nan 0.000 0.442 195 V N 0.139 120.060 119.914 0.011 0.000 2.343 195 V HA -0.261 3.864 4.120 0.009 0.000 0.247 195 V C 2.649 178.753 176.094 0.015 0.000 1.051 195 V CA 2.285 64.596 62.300 0.018 0.000 1.036 195 V CB -0.833 31.003 31.823 0.022 0.000 0.654 195 V HN 0.677 nan 8.190 nan 0.000 0.451 196 R N -0.023 120.480 120.500 0.006 0.000 2.083 196 R HA -0.287 4.059 4.340 0.009 0.000 0.237 196 R C 2.412 178.709 176.300 -0.005 0.000 1.137 196 R CA 2.321 58.419 56.100 -0.003 0.000 0.951 196 R CB -0.296 29.997 30.300 -0.011 0.000 0.851 196 R HN 0.511 nan 8.270 nan 0.000 0.434 197 Q N 0.626 120.424 119.800 -0.003 0.000 2.084 197 Q HA -0.128 4.218 4.340 0.009 0.000 0.202 197 Q C 1.939 177.940 176.000 0.002 0.000 0.978 197 Q CA 1.806 57.606 55.803 -0.004 0.000 0.844 197 Q CB -0.057 28.679 28.738 -0.003 0.000 0.898 197 Q HN 0.326 nan 8.270 nan 0.000 0.426 198 R N -0.756 119.750 120.500 0.010 0.000 2.092 198 R HA -0.048 4.297 4.340 0.009 0.000 0.231 198 R C 2.263 178.579 176.300 0.026 0.000 1.119 198 R CA 1.269 57.381 56.100 0.020 0.000 0.970 198 R CB -0.358 29.958 30.300 0.027 0.000 0.864 198 R HN 0.180 nan 8.270 nan 0.000 0.440 199 V N 1.706 121.635 119.914 0.025 0.000 2.295 199 V HA -0.258 3.868 4.120 0.009 0.000 0.246 199 V C 2.398 178.499 176.094 0.011 0.000 1.049 199 V CA 1.525 63.843 62.300 0.031 0.000 1.024 199 V CB -0.403 31.436 31.823 0.027 0.000 0.648 199 V HN 0.217 nan 8.190 nan 0.000 0.447 200 I N 0.182 120.748 120.570 -0.008 0.000 2.163 200 I HA -0.256 3.919 4.170 0.009 0.000 0.243 200 I C 2.538 178.648 176.117 -0.012 0.000 1.085 200 I CA 1.808 63.095 61.300 -0.022 0.000 1.347 200 I CB -1.312 36.670 38.000 -0.031 0.000 1.044 200 I HN 0.470 nan 8.210 nan 0.000 0.408 201 E N 0.237 120.435 120.200 -0.004 0.000 2.110 201 E HA -0.267 4.089 4.350 0.009 0.000 0.193 201 E C 2.057 178.659 176.600 0.004 0.000 0.988 201 E CA 1.211 57.611 56.400 -0.000 0.000 0.804 201 E CB -0.046 29.657 29.700 0.005 0.000 0.745 201 E HN 0.354 nan 8.360 nan 0.000 0.458 202 E N 0.613 120.817 120.200 0.007 0.000 2.150 202 E HA -0.103 4.253 4.350 0.009 0.000 0.193 202 E C 1.775 178.332 176.600 -0.072 0.000 0.985 202 E CA 1.091 57.481 56.400 -0.017 0.000 0.814 202 E CB -0.123 29.587 29.700 0.016 0.000 0.752 202 E HN 0.251 nan 8.360 nan 0.000 0.466 203 A N 0.762 123.586 122.820 0.006 0.000 1.902 203 A HA -0.205 4.120 4.320 0.009 0.000 0.217 203 A C 2.023 179.722 177.584 0.192 0.000 1.181 203 A CA 1.721 53.833 52.037 0.124 0.000 0.623 203 A CB -0.375 18.723 19.000 0.163 0.000 0.818 203 A HN 0.169 nan 8.150 nan 0.000 0.443 204 K N -0.827 119.611 120.400 0.063 0.000 2.026 204 K HA -0.102 4.223 4.320 0.009 0.000 0.208 204 K C 2.128 178.777 176.600 0.082 0.000 1.048 204 K CA 1.775 58.087 56.287 0.043 0.000 0.929 204 K CB -0.471 32.021 32.500 -0.013 0.000 0.713 204 K HN 0.485 nan 8.250 nan 0.000 0.439 205 T N 1.222 115.792 114.554 0.028 0.000 2.684 205 T HA -0.205 4.150 4.350 0.009 0.000 0.267 205 T C 2.006 176.681 174.700 -0.041 0.000 1.036 205 T CA 1.544 63.643 62.100 -0.002 0.000 1.148 205 T CB -0.324 68.541 68.868 -0.004 0.000 0.863 205 T HN 0.348 nan 8.240 nan 0.000 0.436 206 A N 0.659 123.428 122.820 -0.086 0.000 1.902 206 A HA -0.002 4.323 4.320 0.009 0.000 0.217 206 A C 2.038 179.567 177.584 -0.092 0.000 1.181 206 A CA 1.307 53.239 52.037 -0.174 0.000 0.623 206 A CB -1.047 17.786 19.000 -0.277 0.000 0.818 206 A HN 0.485 nan 8.150 nan 0.000 0.443 207 F N -0.087 119.823 119.950 -0.066 0.000 2.134 207 F HA -0.128 4.406 4.527 0.010 0.000 0.299 207 F C 2.134 177.918 175.800 -0.025 0.000 1.097 207 F CA 1.423 59.420 58.000 -0.005 0.000 1.264 207 F CB -0.222 38.803 39.000 0.041 0.000 1.001 207 F HN 0.106 nan 8.300 nan 0.000 0.479 208 L N -0.660 120.643 121.223 0.133 0.000 2.093 208 L HA -0.207 4.138 4.340 0.009 0.000 0.208 208 L C 2.239 179.090 176.870 -0.031 0.000 1.085 208 L CA 0.870 55.742 54.840 0.052 0.000 0.755 208 L CB -0.608 41.469 42.059 0.032 0.000 0.904 208 L HN 0.177 nan 8.230 nan 0.000 0.435 209 L N -0.406 120.728 121.223 -0.147 0.000 2.131 209 L HA -0.195 4.151 4.340 0.009 0.000 0.210 209 L C 2.373 179.112 176.870 -0.218 0.000 1.092 209 L CA 0.989 55.651 54.840 -0.296 0.000 0.759 209 L CB -0.524 41.128 42.059 -0.678 0.000 0.903 209 L HN 0.371 nan 8.230 nan 0.000 0.435 210 N N 0.144 118.766 118.700 -0.130 0.000 2.171 210 N HA -0.102 4.643 4.740 0.009 0.000 0.184 210 N C 1.950 177.580 175.510 0.200 0.000 1.021 210 N CA 1.330 54.440 53.050 0.099 0.000 0.854 210 N CB -0.006 38.542 38.487 0.102 0.000 0.994 210 N HN 0.314 nan 8.380 nan 0.000 0.426 211 I N 1.707 122.358 120.570 0.135 0.000 2.179 211 I HA -0.267 3.908 4.170 0.009 0.000 0.242 211 I C 2.339 178.524 176.117 0.113 0.000 1.088 211 I CA 1.202 62.592 61.300 0.149 0.000 1.357 211 I CB -0.224 37.840 38.000 0.107 0.000 1.051 211 I HN 0.101 nan 8.210 nan 0.000 0.409 212 Q N 0.083 119.910 119.800 0.045 0.000 2.167 212 Q HA -0.210 4.136 4.340 0.009 0.000 0.202 212 Q C 2.232 178.218 176.000 -0.024 0.000 0.970 212 Q CA 1.235 57.042 55.803 0.007 0.000 0.855 212 Q CB -0.168 28.557 28.738 -0.022 0.000 0.911 212 Q HN 0.403 nan 8.270 nan 0.000 0.438 213 L N -0.326 120.867 121.223 -0.051 0.000 1.994 213 L HA -0.158 4.188 4.340 0.009 0.000 0.208 213 L C 1.745 178.461 176.870 -0.257 0.000 1.071 213 L CA 1.814 56.547 54.840 -0.178 0.000 0.745 213 L CB -0.443 41.470 42.059 -0.243 0.000 0.892 213 L HN 0.087 nan 8.230 nan 0.000 0.431 214 F N 0.136 120.035 119.950 -0.086 0.000 2.365 214 F HA -0.090 4.442 4.527 0.009 0.000 0.300 214 F C 2.418 178.183 175.800 -0.058 0.000 1.090 214 F CA 1.207 59.130 58.000 -0.128 0.000 1.408 214 F CB -0.432 38.531 39.000 -0.062 0.000 1.060 214 F HN 0.226 nan 8.300 nan 0.000 0.534 215 E N -0.072 120.204 120.200 0.127 0.000 2.072 215 E HA -0.228 4.128 4.350 0.009 0.000 0.191 215 E C 2.186 178.804 176.600 0.030 0.000 0.985 215 E CA 1.141 57.591 56.400 0.084 0.000 0.801 215 E CB -0.211 29.526 29.700 0.061 0.000 0.750 215 E HN 0.443 nan 8.360 nan 0.000 0.452 216 E N 0.862 121.047 120.200 -0.026 0.000 2.072 216 E HA -0.185 4.170 4.350 0.009 0.000 0.191 216 E C 2.195 178.752 176.600 -0.072 0.000 0.985 216 E CA 0.663 57.028 56.400 -0.058 0.000 0.801 216 E CB 0.035 29.678 29.700 -0.094 0.000 0.750 216 E HN 0.222 nan 8.360 nan 0.000 0.452 217 L N 0.561 121.706 121.223 -0.130 0.000 2.046 217 L HA -0.214 4.132 4.340 0.009 0.000 0.208 217 L C 2.844 179.692 176.870 -0.037 0.000 1.077 217 L CA 1.325 56.063 54.840 -0.171 0.000 0.747 217 L CB -0.538 41.270 42.059 -0.419 0.000 0.896 217 L HN 0.195 nan 8.230 nan 0.000 0.432 218 Q N 0.630 120.463 119.800 0.055 0.000 2.084 218 Q HA -0.249 4.097 4.340 0.009 0.000 0.202 218 Q C 2.031 178.105 176.000 0.124 0.000 0.978 218 Q CA 1.792 57.706 55.803 0.186 0.000 0.844 218 Q CB -0.108 28.772 28.738 0.237 0.000 0.898 218 Q HN 0.430 nan 8.270 nan 0.000 0.426 219 E N -0.666 119.576 120.200 0.069 0.000 2.077 219 E HA -0.167 4.189 4.350 0.009 0.000 0.193 219 E C 1.847 178.474 176.600 0.045 0.000 0.989 219 E CA 1.140 57.568 56.400 0.047 0.000 0.800 219 E CB -0.101 29.604 29.700 0.007 0.000 0.746 219 E HN 0.437 nan 8.360 nan 0.000 0.452 220 L N 0.384 121.623 121.223 0.026 0.000 2.093 220 L HA -0.166 4.179 4.340 0.009 0.000 0.208 220 L C 2.409 179.345 176.870 0.111 0.000 1.085 220 L CA 0.689 55.551 54.840 0.036 0.000 0.755 220 L CB -0.186 41.876 42.059 0.004 0.000 0.904 220 L HN 0.209 nan 8.230 nan 0.000 0.435 221 L N -0.721 120.574 121.223 0.119 0.000 2.109 221 L HA -0.084 4.261 4.340 0.009 0.000 0.207 221 L C 1.771 178.727 176.870 0.144 0.000 1.086 221 L CA 1.150 56.078 54.840 0.145 0.000 0.760 221 L CB -0.600 41.576 42.059 0.194 0.000 0.910 221 L HN 0.346 nan 8.230 nan 0.000 0.437 222 T N -2.690 111.951 114.554 0.145 0.000 3.624 222 T HA 0.089 4.445 4.350 0.009 0.000 0.231 222 T C 0.057 174.859 174.700 0.170 0.000 0.865 222 T CA -0.247 61.930 62.100 0.129 0.000 0.926 222 T CB -0.630 68.305 68.868 0.112 0.000 1.189 222 T HN 0.273 nan 8.240 nan 0.000 0.640 223 H N 0.000 119.097 119.070 0.044 0.000 2.539 223 H HA 0.000 4.561 4.556 0.009 0.000 0.296 223 H CA 0.000 56.069 56.048 0.034 0.000 1.023 223 H CB 0.000 29.780 29.762 0.029 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496