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 2zcy_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.983 174.900 0.138 0.000 0.946 4 G CA 0.000 45.145 45.100 0.075 0.000 0.502 5 S N 0.235 116.016 115.700 0.136 0.000 2.371 5 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 5 S C 2.137 176.845 174.600 0.179 0.000 1.029 5 S CA 1.334 59.663 58.200 0.216 0.000 0.978 5 S CB -0.324 62.951 63.200 0.124 0.000 0.833 5 S HN 0.517 nan 8.310 nan 0.000 0.466 6 R N 1.665 122.207 120.500 0.070 0.000 2.246 6 R HA -0.271 4.069 4.340 -0.000 0.000 0.266 6 R C 2.362 178.637 176.300 -0.041 0.000 1.163 6 R CA 1.815 57.925 56.100 0.018 0.000 0.992 6 R CB -0.358 29.941 30.300 -0.002 0.000 0.895 6 R HN 0.350 nan 8.270 nan 0.000 0.465 7 R N -0.454 119.960 120.500 -0.143 0.000 2.105 7 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 7 R C 1.014 177.043 176.300 -0.453 0.000 1.135 7 R CA 1.995 57.863 56.100 -0.387 0.000 0.967 7 R CB -0.163 29.724 30.300 -0.688 0.000 0.861 7 R HN 0.397 nan 8.270 nan 0.000 0.442 8 Y N -0.521 119.776 120.300 -0.005 0.000 2.485 8 Y HA 0.211 4.761 4.550 -0.000 0.000 0.260 8 Y C -0.130 175.766 175.900 -0.007 0.000 1.173 8 Y CA -0.823 57.273 58.100 -0.007 0.000 1.252 8 Y CB 0.083 38.539 38.460 -0.007 0.000 1.123 8 Y HN -0.049 nan 8.280 nan 0.000 0.524 9 D N 0.131 120.587 120.400 0.094 0.000 2.338 9 D HA 0.075 4.715 4.640 -0.000 0.000 0.255 9 D C 0.844 177.163 176.300 0.032 0.000 1.237 9 D CA 0.298 54.335 54.000 0.062 0.000 0.883 9 D CB 1.273 42.099 40.800 0.043 0.000 1.087 9 D HN 0.077 nan 8.370 nan 0.000 0.485 10 S N 3.470 119.190 115.700 0.033 0.000 2.423 10 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 10 S C 0.503 175.108 174.600 0.009 0.000 1.014 10 S CA 0.198 58.408 58.200 0.017 0.000 0.965 10 S CB -0.207 63.007 63.200 0.023 0.000 0.785 10 S HN 0.693 nan 8.310 nan 0.000 0.495 11 R N 0.771 121.281 120.500 0.016 0.000 3.125 11 R HA -0.116 4.224 4.340 -0.000 0.000 0.258 11 R C 0.818 177.131 176.300 0.022 0.000 0.968 11 R CA 0.673 56.783 56.100 0.017 0.000 0.656 11 R CB -2.693 27.618 30.300 0.018 0.000 1.251 11 R HN 0.637 nan 8.270 nan 0.000 0.428 12 T N -3.576 110.989 114.554 0.018 0.000 3.025 12 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 12 T C 1.077 175.776 174.700 -0.002 0.000 1.126 12 T CA 1.309 63.421 62.100 0.020 0.000 1.105 12 T CB -0.139 68.740 68.868 0.018 0.000 0.884 12 T HN 0.592 nan 8.240 nan 0.000 0.522 13 T N -2.469 112.070 114.554 -0.025 0.000 2.942 13 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 13 T C -0.397 174.228 174.700 -0.125 0.000 1.044 13 T CA -0.754 61.294 62.100 -0.087 0.000 1.023 13 T CB 2.166 70.975 68.868 -0.099 0.000 1.123 13 T HN 0.258 nan 8.240 nan 0.000 0.512 14 Y N -1.110 119.077 120.300 -0.189 0.000 2.920 14 Y HA 0.108 4.658 4.550 0.000 0.000 0.464 14 Y C -1.047 174.742 175.900 -0.184 0.000 1.228 14 Y CA -0.361 57.659 58.100 -0.133 0.000 2.394 14 Y CB -1.069 37.349 38.460 -0.071 0.000 1.354 14 Y HN 0.855 nan 8.280 nan 0.000 0.633 15 F N -0.063 119.880 119.950 -0.012 0.000 2.631 15 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 15 F C -0.083 175.614 175.800 -0.171 0.000 1.097 15 F CA -0.532 57.397 58.000 -0.118 0.000 0.952 15 F CB 1.907 40.862 39.000 -0.075 0.000 1.307 15 F HN 0.301 nan 8.300 nan 0.000 0.450 16 S N 0.966 116.564 115.700 -0.171 0.000 2.693 16 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 16 S C -2.297 172.290 174.600 -0.022 0.000 1.192 16 S CA -1.181 56.852 58.200 -0.278 0.000 0.994 16 S CB 1.680 64.513 63.200 -0.613 0.000 1.012 16 S HN 0.368 nan 8.310 nan 0.000 0.550 17 P HA 0.024 nan 4.420 nan 0.000 0.225 17 P C 0.513 177.797 177.300 -0.026 0.000 1.148 17 P CA 0.913 64.026 63.100 0.021 0.000 0.779 17 P CB 0.002 31.730 31.700 0.047 0.000 0.780 18 E N -1.711 118.463 120.200 -0.042 0.000 2.442 18 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 18 E C 1.683 178.228 176.600 -0.091 0.000 1.030 18 E CA 0.814 57.180 56.400 -0.057 0.000 0.869 18 E CB -0.715 28.959 29.700 -0.044 0.000 0.857 18 E HN 0.148 nan 8.360 nan 0.000 0.505 19 G N 0.306 109.045 108.800 -0.102 0.000 2.225 19 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 19 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 19 G C 0.677 175.597 174.900 0.035 0.000 0.988 19 G CA 0.066 45.075 45.100 -0.152 0.000 0.625 19 G HN 0.608 nan 8.290 nan 0.000 0.527 20 A N 0.076 122.901 122.820 0.008 0.000 2.567 20 A HA 0.554 4.874 4.320 -0.000 0.000 0.236 20 A C 1.643 179.235 177.584 0.013 0.000 1.088 20 A CA 0.819 52.862 52.037 0.012 0.000 0.776 20 A CB 0.177 19.187 19.000 0.016 0.000 1.033 20 A HN 1.266 nan 8.150 nan 0.000 0.513 21 V N 1.124 120.982 119.914 -0.094 0.000 4.245 21 V HA -0.159 3.961 4.120 -0.000 0.000 0.242 21 V C 1.750 177.915 176.094 0.119 0.000 0.851 21 V CA 1.423 63.674 62.300 -0.081 0.000 0.871 21 V CB -1.319 30.307 31.823 -0.329 0.000 1.057 21 V HN 0.930 nan 8.190 nan 0.000 0.341 22 Y N 0.038 120.177 120.300 -0.268 0.000 2.012 22 Y HA -0.372 4.178 4.550 -0.000 0.000 0.243 22 Y C 2.732 178.168 175.900 -0.773 0.000 1.237 22 Y CA 2.488 60.238 58.100 -0.583 0.000 1.057 22 Y CB -1.049 37.173 38.460 -0.396 0.000 0.866 22 Y HN 0.391 nan 8.280 nan 0.000 0.511 23 Q N -0.275 119.417 119.800 -0.179 0.000 2.096 23 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 23 Q C 2.563 178.528 176.000 -0.059 0.000 0.982 23 Q CA 1.686 57.447 55.803 -0.070 0.000 0.850 23 Q CB -0.964 27.784 28.738 0.015 0.000 0.901 23 Q HN 0.479 nan 8.270 nan 0.000 0.422 24 V N 1.766 121.632 119.914 -0.080 0.000 2.343 24 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 24 V C 2.300 178.374 176.094 -0.034 0.000 1.051 24 V CA 1.792 64.070 62.300 -0.037 0.000 1.036 24 V CB -0.481 31.319 31.823 -0.040 0.000 0.654 24 V HN 0.316 nan 8.190 nan 0.000 0.451 25 E N -0.269 119.867 120.200 -0.107 0.000 2.038 25 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 25 E C 2.210 178.865 176.600 0.093 0.000 1.000 25 E CA 1.650 58.017 56.400 -0.054 0.000 0.803 25 E CB -0.572 29.042 29.700 -0.143 0.000 0.750 25 E HN 0.681 nan 8.360 nan 0.000 0.448 26 Y N 0.809 121.148 120.300 0.066 0.000 2.274 26 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 26 Y C 2.467 178.390 175.900 0.039 0.000 1.145 26 Y CA 0.309 58.443 58.100 0.057 0.000 1.203 26 Y CB -1.354 37.143 38.460 0.061 0.000 0.984 26 Y HN 0.025 nan 8.280 nan 0.000 0.533 27 A N 0.306 123.227 122.820 0.168 0.000 1.877 27 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 27 A C 2.384 180.008 177.584 0.067 0.000 1.186 27 A CA 1.509 53.602 52.037 0.094 0.000 0.620 27 A CB -1.152 17.881 19.000 0.055 0.000 0.822 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 L N -0.786 120.471 121.223 0.056 0.000 2.012 28 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 28 L C 2.668 179.551 176.870 0.020 0.000 1.073 28 L CA 1.840 56.695 54.840 0.025 0.000 0.748 28 L CB -0.499 41.574 42.059 0.023 0.000 0.891 28 L HN 0.498 nan 8.230 nan 0.000 0.431 29 E N -0.277 119.967 120.200 0.073 0.000 2.130 29 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 29 E C 2.269 178.915 176.600 0.077 0.000 0.998 29 E CA 1.718 58.160 56.400 0.070 0.000 0.806 29 E CB -0.170 29.623 29.700 0.156 0.000 0.738 29 E HN 0.290 nan 8.360 nan 0.000 0.459 30 S N -0.848 114.918 115.700 0.110 0.000 2.371 30 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 30 S C 1.884 176.532 174.600 0.080 0.000 1.029 30 S CA 1.063 59.351 58.200 0.145 0.000 0.978 30 S CB -0.294 62.959 63.200 0.089 0.000 0.833 30 S HN 0.370 nan 8.310 nan 0.000 0.466 31 I N 2.545 123.117 120.570 0.004 0.000 2.208 31 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 31 I C 2.621 178.684 176.117 -0.090 0.000 1.097 31 I CA 1.640 62.915 61.300 -0.042 0.000 1.363 31 I CB -1.678 36.286 38.000 -0.060 0.000 1.051 31 I HN 0.510 nan 8.210 nan 0.000 0.413 32 S N 0.313 115.911 115.700 -0.171 0.000 2.493 32 S HA -0.197 4.273 4.470 -0.000 0.000 0.243 32 S C 1.503 175.866 174.600 -0.395 0.000 0.991 32 S CA 1.068 59.090 58.200 -0.295 0.000 0.957 32 S CB -0.689 62.283 63.200 -0.380 0.000 0.756 32 S HN 0.531 nan 8.310 nan 0.000 0.521 33 H N 0.453 119.511 119.070 -0.020 0.000 2.594 33 H HA 0.577 5.133 4.556 -0.000 0.000 0.279 33 H C 0.822 176.135 175.328 -0.024 0.000 1.042 33 H CA 0.245 56.281 56.048 -0.020 0.000 1.177 33 H CB 0.007 29.759 29.762 -0.017 0.000 1.524 33 H HN 0.551 nan 8.280 nan 0.000 0.537 34 A N 0.856 123.695 122.820 0.032 0.000 2.302 34 A HA 0.526 4.846 4.320 -0.000 0.000 0.285 34 A C 0.967 178.544 177.584 -0.011 0.000 1.105 34 A CA -0.006 52.037 52.037 0.009 0.000 0.816 34 A CB 0.246 19.235 19.000 -0.018 0.000 1.067 34 A HN 0.306 nan 8.150 nan 0.000 0.489 35 G N 1.050 109.844 108.800 -0.009 0.000 2.287 35 G HA2 0.362 4.322 3.960 -0.000 0.000 0.235 35 G HA3 0.362 4.322 3.960 -0.000 0.000 0.235 35 G C 0.316 175.196 174.900 -0.032 0.000 1.258 35 G CA 0.368 45.458 45.100 -0.017 0.000 0.884 35 G HN 0.780 nan 8.290 nan 0.000 0.518 36 T N 1.109 115.642 114.554 -0.035 0.000 2.930 36 T HA 0.470 4.820 4.350 -0.000 0.000 0.306 36 T C 0.567 175.235 174.700 -0.053 0.000 1.045 36 T CA 0.783 62.853 62.100 -0.049 0.000 1.134 36 T CB 1.219 70.059 68.868 -0.046 0.000 0.961 36 T HN 0.983 nan 8.240 nan 0.000 0.545 37 A N 3.321 126.098 122.820 -0.072 0.000 2.374 37 A HA 0.782 5.102 4.320 -0.000 0.000 0.305 37 A C -0.723 176.799 177.584 -0.104 0.000 1.053 37 A CA -0.778 51.210 52.037 -0.082 0.000 0.726 37 A CB 0.949 19.903 19.000 -0.078 0.000 1.229 37 A HN 0.813 nan 8.150 nan 0.000 0.431 38 I N 1.533 122.035 120.570 -0.113 0.000 2.545 38 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 38 I C 0.430 176.457 176.117 -0.150 0.000 1.040 38 I CA -0.733 60.490 61.300 -0.128 0.000 1.068 38 I CB 2.621 40.562 38.000 -0.099 0.000 1.251 38 I HN 0.742 nan 8.210 nan 0.000 0.424 39 G N 6.620 115.334 108.800 -0.143 0.000 2.626 39 G HA2 0.763 4.723 3.960 -0.000 0.000 0.304 39 G HA3 0.763 4.723 3.960 -0.000 0.000 0.304 39 G C -1.049 173.780 174.900 -0.119 0.000 1.385 39 G CA -0.317 44.708 45.100 -0.126 0.000 0.957 39 G HN 0.454 nan 8.290 nan 0.000 0.504 40 I N 3.059 123.565 120.570 -0.107 0.000 2.447 40 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 40 I C -0.141 175.953 176.117 -0.038 0.000 1.023 40 I CA -0.683 60.566 61.300 -0.084 0.000 1.083 40 I CB 2.294 40.279 38.000 -0.026 0.000 1.245 40 I HN 0.264 nan 8.210 nan 0.000 0.434 41 M N 6.422 126.012 119.600 -0.018 0.000 2.180 41 M HA 0.678 5.158 4.480 -0.000 0.000 0.350 41 M C -0.757 175.623 176.300 0.132 0.000 1.125 41 M CA -0.151 55.169 55.300 0.034 0.000 1.031 41 M CB 1.436 34.064 32.600 0.047 0.000 1.623 41 M HN 0.745 nan 8.290 nan 0.000 0.451 42 A N 3.067 125.914 122.820 0.045 0.000 2.284 42 A HA 0.625 4.945 4.320 -0.000 0.000 0.317 42 A C 0.858 178.454 177.584 0.020 0.000 1.120 42 A CA -0.006 52.064 52.037 0.055 0.000 0.900 42 A CB 0.610 19.610 19.000 -0.000 0.000 1.319 42 A HN 0.946 nan 8.150 nan 0.000 0.494 43 S N -0.218 115.504 115.700 0.036 0.000 2.402 43 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 43 S C 0.527 175.179 174.600 0.087 0.000 1.021 43 S CA 1.467 59.715 58.200 0.080 0.000 0.974 43 S CB -0.343 62.896 63.200 0.066 0.000 0.800 43 S HN 0.767 nan 8.310 nan 0.000 0.484 44 D N 0.428 120.813 120.400 -0.025 0.000 2.559 44 D HA 0.514 5.154 4.640 -0.000 0.000 0.234 44 D C 0.602 176.672 176.300 -0.384 0.000 1.226 44 D CA 0.036 54.010 54.000 -0.043 0.000 0.830 44 D CB 0.134 40.944 40.800 0.018 0.000 1.028 44 D HN 0.569 nan 8.370 nan 0.000 0.492 45 G N -0.560 107.710 108.800 -0.883 0.000 2.337 45 G HA2 0.357 4.317 3.960 -0.000 0.000 0.298 45 G HA3 0.357 4.317 3.960 -0.000 0.000 0.298 45 G C -1.838 172.688 174.900 -0.624 0.000 1.335 45 G CA -1.008 43.453 45.100 -1.065 0.000 0.875 45 G HN 0.109 nan 8.290 nan 0.000 0.579 46 I N -0.623 119.738 120.570 -0.349 0.000 2.785 46 I HA 0.683 4.853 4.170 -0.000 0.000 0.302 46 I C -0.477 175.566 176.117 -0.123 0.000 1.069 46 I CA -1.343 59.873 61.300 -0.140 0.000 1.045 46 I CB 2.422 40.417 38.000 -0.009 0.000 1.236 46 I HN 0.341 nan 8.210 nan 0.000 0.429 47 V N 5.397 125.229 119.914 -0.136 0.000 2.709 47 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 47 V C -0.533 175.364 176.094 -0.329 0.000 1.062 47 V CA -0.529 61.621 62.300 -0.251 0.000 0.901 47 V CB 2.321 34.024 31.823 -0.200 0.000 1.003 47 V HN 0.438 nan 8.190 nan 0.000 0.425 48 L N 3.884 124.797 121.223 -0.516 0.000 2.356 48 L HA 0.924 5.264 4.340 -0.000 0.000 0.277 48 L C -0.164 176.260 176.870 -0.743 0.000 0.996 48 L CA -0.506 54.058 54.840 -0.459 0.000 0.822 48 L CB 1.984 43.863 42.059 -0.300 0.000 1.256 48 L HN 0.784 nan 8.230 nan 0.000 0.413 49 A N 3.040 125.570 122.820 -0.482 0.000 2.422 49 A HA 0.955 5.275 4.320 -0.000 0.000 0.302 49 A C -1.159 176.347 177.584 -0.130 0.000 1.041 49 A CA -0.366 51.469 52.037 -0.336 0.000 0.708 49 A CB 1.940 20.865 19.000 -0.124 0.000 1.257 49 A HN 0.754 nan 8.150 nan 0.000 0.414 50 A N 1.311 124.096 122.820 -0.057 0.000 2.515 50 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 50 A C -0.773 176.805 177.584 -0.009 0.000 1.059 50 A CA -0.415 51.597 52.037 -0.041 0.000 0.698 50 A CB 1.205 20.172 19.000 -0.056 0.000 1.289 50 A HN 0.898 nan 8.150 nan 0.000 0.404 51 E N 1.620 121.812 120.200 -0.014 0.000 2.146 51 E HA 0.354 4.704 4.350 -0.000 0.000 0.282 51 E C -0.405 176.185 176.600 -0.017 0.000 0.989 51 E CA -0.579 55.815 56.400 -0.010 0.000 0.799 51 E CB 0.596 30.291 29.700 -0.009 0.000 1.088 51 E HN 0.552 nan 8.360 nan 0.000 0.397 52 R N 3.847 124.333 120.500 -0.023 0.000 2.404 52 R HA 0.044 4.384 4.340 -0.000 0.000 0.315 52 R C 0.119 176.406 176.300 -0.022 0.000 1.032 52 R CA 0.208 56.292 56.100 -0.026 0.000 0.992 52 R CB 0.528 30.804 30.300 -0.041 0.000 0.959 52 R HN 0.361 nan 8.270 nan 0.000 0.428 53 K N 2.806 123.198 120.400 -0.014 0.000 2.205 53 K HA 0.142 4.462 4.320 -0.000 0.000 0.279 53 K C -0.649 175.944 176.600 -0.011 0.000 1.027 53 K CA -0.396 55.886 56.287 -0.009 0.000 0.932 53 K CB 0.821 33.320 32.500 -0.001 0.000 1.032 53 K HN 0.305 nan 8.250 nan 0.000 0.466 54 V N 2.278 122.185 119.914 -0.013 0.000 3.585 54 V HA -0.253 3.867 4.120 -0.000 0.000 0.489 54 V C -0.345 175.736 176.094 -0.021 0.000 0.682 54 V CA 1.149 63.440 62.300 -0.015 0.000 2.013 54 V CB -1.846 29.971 31.823 -0.010 0.000 2.442 54 V HN 1.104 nan 8.190 nan 0.000 0.504 55 T N 1.586 116.124 114.554 -0.026 0.000 2.838 55 T HA 0.934 5.284 4.350 -0.000 0.000 0.292 55 T C -0.421 174.261 174.700 -0.031 0.000 1.113 55 T CA -0.190 61.888 62.100 -0.036 0.000 1.008 55 T CB 2.402 71.238 68.868 -0.054 0.000 1.259 55 T HN 1.842 nan 8.240 nan 0.000 0.520 56 S N -1.438 114.241 115.700 -0.035 0.000 2.611 56 S HA 0.462 4.932 4.470 -0.000 0.000 0.268 56 S C 0.875 175.458 174.600 -0.028 0.000 1.156 56 S CA -0.095 58.089 58.200 -0.026 0.000 0.817 56 S CB 1.031 64.220 63.200 -0.018 0.000 1.122 56 S HN 0.794 nan 8.310 nan 0.000 0.466 57 T N 2.363 116.907 114.554 -0.018 0.000 2.708 57 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 57 T C 1.576 176.270 174.700 -0.010 0.000 1.037 57 T CA 1.625 63.718 62.100 -0.012 0.000 1.146 57 T CB -0.353 68.513 68.868 -0.003 0.000 0.865 57 T HN 0.397 nan 8.240 nan 0.000 0.435 58 L N 0.247 121.465 121.223 -0.008 0.000 2.313 58 L HA 0.257 4.597 4.340 -0.000 0.000 0.214 58 L C 0.781 177.646 176.870 -0.008 0.000 1.119 58 L CA 0.263 55.100 54.840 -0.005 0.000 0.809 58 L CB -1.278 40.779 42.059 -0.003 0.000 0.933 58 L HN 0.265 nan 8.230 nan 0.000 0.449 59 L N 1.126 122.340 121.223 -0.015 0.000 2.584 59 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 59 L C 0.553 177.412 176.870 -0.019 0.000 1.195 59 L CA 0.160 54.989 54.840 -0.018 0.000 0.920 59 L CB -0.106 41.937 42.059 -0.027 0.000 1.173 59 L HN 0.118 nan 8.230 nan 0.000 0.489 60 E N 3.445 123.639 120.200 -0.010 0.000 2.324 60 E HA 0.039 4.389 4.350 -0.000 0.000 0.271 60 E C 0.308 176.901 176.600 -0.012 0.000 1.028 60 E CA 0.570 56.968 56.400 -0.005 0.000 0.890 60 E CB 0.965 30.667 29.700 0.003 0.000 1.004 60 E HN 0.733 nan 8.360 nan 0.000 0.431 61 Q N 2.883 122.676 119.800 -0.013 0.000 2.402 61 Q HA 0.008 4.348 4.340 -0.000 0.000 0.231 61 Q C -0.056 175.945 176.000 0.002 0.000 0.888 61 Q CA 0.329 56.119 55.803 -0.021 0.000 0.938 61 Q CB 0.458 29.162 28.738 -0.057 0.000 1.086 61 Q HN 0.613 nan 8.270 nan 0.000 0.543 62 D N 1.066 121.477 120.400 0.019 0.000 2.387 62 D HA -0.010 4.630 4.640 -0.000 0.000 0.257 62 D C -0.137 176.176 176.300 0.021 0.000 1.198 62 D CA 0.374 54.392 54.000 0.030 0.000 0.945 62 D CB -0.127 40.695 40.800 0.035 0.000 0.907 62 D HN 0.062 nan 8.370 nan 0.000 0.518 63 S N -0.578 115.120 115.700 -0.004 0.000 3.594 63 S HA -0.203 4.267 4.470 -0.000 0.000 0.856 63 S C -0.248 174.327 174.600 -0.042 0.000 1.266 63 S CA 0.637 58.827 58.200 -0.016 0.000 0.732 63 S CB -0.007 63.181 63.200 -0.021 0.000 0.495 63 S HN 0.323 nan 8.310 nan 0.000 0.296 64 T N 3.343 117.860 114.554 -0.062 0.000 3.295 64 T HA 0.534 4.884 4.350 -0.000 0.000 0.331 64 T C 0.024 174.649 174.700 -0.124 0.000 1.142 64 T CA -0.117 61.887 62.100 -0.161 0.000 1.078 64 T CB 1.505 70.221 68.868 -0.253 0.000 1.150 64 T HN 0.797 nan 8.240 nan 0.000 0.465 65 E N 0.889 121.006 120.200 -0.139 0.000 2.671 65 E HA 0.287 4.637 4.350 -0.000 0.000 0.204 65 E C 0.529 177.179 176.600 0.083 0.000 0.940 65 E CA -0.480 55.941 56.400 0.036 0.000 1.328 65 E CB 0.473 30.194 29.700 0.035 0.000 1.214 65 E HN 0.399 nan 8.360 nan 0.000 0.624 66 K N 0.052 120.406 120.400 -0.077 0.000 2.598 66 K HA 0.255 4.575 4.320 -0.000 0.000 0.214 66 K C -0.545 176.037 176.600 -0.031 0.000 1.575 66 K CA -0.231 56.069 56.287 0.023 0.000 1.042 66 K CB 1.223 33.714 32.500 -0.014 0.000 1.338 66 K HN -0.088 nan 8.250 nan 0.000 0.590 67 L N 1.896 122.951 121.223 -0.280 0.000 2.316 67 L HA 0.399 4.739 4.340 -0.000 0.000 0.280 67 L C -1.310 175.310 176.870 -0.417 0.000 1.006 67 L CA -0.461 54.246 54.840 -0.221 0.000 0.836 67 L CB 0.634 42.588 42.059 -0.175 0.000 1.221 67 L HN 0.005 nan 8.230 nan 0.000 0.418 68 Y N 1.988 122.285 120.300 -0.006 0.000 2.409 68 Y HA 0.439 4.989 4.550 -0.000 0.000 0.343 68 Y C 0.221 176.113 175.900 -0.014 0.000 0.973 68 Y CA -0.889 57.209 58.100 -0.003 0.000 1.064 68 Y CB 1.949 40.410 38.460 0.003 0.000 1.207 68 Y HN 0.367 nan 8.280 nan 0.000 0.452 69 K N 3.586 124.063 120.400 0.127 0.000 2.312 69 K HA 0.315 4.635 4.320 -0.000 0.000 0.287 69 K C -0.025 176.622 176.600 0.079 0.000 1.062 69 K CA -0.018 56.317 56.287 0.081 0.000 0.934 69 K CB 0.400 32.940 32.500 0.066 0.000 1.027 69 K HN 0.871 nan 8.250 nan 0.000 0.478 70 L N 2.753 124.007 121.223 0.051 0.000 2.253 70 L HA 0.152 4.492 4.340 -0.000 0.000 0.205 70 L C 1.157 178.042 176.870 0.024 0.000 1.078 70 L CA 0.393 55.247 54.840 0.023 0.000 0.805 70 L CB -0.074 41.982 42.059 -0.005 0.000 0.963 70 L HN 0.743 nan 8.230 nan 0.000 0.459 71 N N -1.725 116.997 118.700 0.036 0.000 3.439 71 N HA 0.102 4.842 4.740 -0.000 0.000 0.343 71 N C -0.374 175.171 175.510 0.059 0.000 1.597 71 N CA -0.573 52.499 53.050 0.038 0.000 0.733 71 N CB 1.699 40.200 38.487 0.024 0.000 1.973 71 N HN -0.239 nan 8.380 nan 0.000 0.646 72 D N -0.184 120.256 120.400 0.067 0.000 2.327 72 D HA 0.140 4.780 4.640 -0.000 0.000 0.205 72 D C 0.158 176.521 176.300 0.105 0.000 0.989 72 D CA 1.006 55.059 54.000 0.087 0.000 0.873 72 D CB 0.410 41.261 40.800 0.084 0.000 0.955 72 D HN 0.321 nan 8.370 nan 0.000 0.515 73 K N -0.339 120.123 120.400 0.103 0.000 2.413 73 K HA 0.315 4.635 4.320 -0.000 0.000 0.204 73 K C 0.080 176.762 176.600 0.136 0.000 1.041 73 K CA 0.052 56.423 56.287 0.140 0.000 1.082 73 K CB 1.931 34.533 32.500 0.171 0.000 0.871 73 K HN 0.021 nan 8.250 nan 0.000 0.535 74 I N 0.654 121.282 120.570 0.098 0.000 2.686 74 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 74 I C -1.052 175.112 176.117 0.079 0.000 1.114 74 I CA -1.079 60.278 61.300 0.095 0.000 1.038 74 I CB 2.247 40.284 38.000 0.062 0.000 1.238 74 I HN -0.122 nan 8.210 nan 0.000 0.420 75 A N 4.323 127.194 122.820 0.084 0.000 2.606 75 A HA 0.913 5.233 4.320 -0.000 0.000 0.293 75 A C -1.273 176.335 177.584 0.039 0.000 1.082 75 A CA -0.648 51.421 52.037 0.054 0.000 0.685 75 A CB 2.025 21.045 19.000 0.033 0.000 1.284 75 A HN 0.648 nan 8.150 nan 0.000 0.408 76 V N -2.313 117.606 119.914 0.009 0.000 2.962 76 V HA 0.983 5.103 4.120 -0.000 0.000 0.313 76 V C -0.008 176.112 176.094 0.043 0.000 1.099 76 V CA -0.462 61.808 62.300 -0.049 0.000 0.971 76 V CB 1.334 33.008 31.823 -0.248 0.000 1.028 76 V HN 2.127 nan 8.190 nan 0.000 0.430 77 A N 2.340 125.177 122.820 0.029 0.000 2.318 77 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 77 A C -0.575 177.068 177.584 0.100 0.000 1.170 77 A CA -0.684 51.376 52.037 0.039 0.000 0.810 77 A CB 1.484 20.458 19.000 -0.042 0.000 1.198 77 A HN 1.216 nan 8.150 nan 0.000 0.484 78 V N 1.184 121.171 119.914 0.123 0.000 2.532 78 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 78 V C 0.418 176.480 176.094 -0.053 0.000 1.041 78 V CA -0.060 62.263 62.300 0.040 0.000 0.926 78 V CB 1.513 33.423 31.823 0.145 0.000 0.992 78 V HN 1.246 nan 8.190 nan 0.000 0.457 79 A N 3.137 125.864 122.820 -0.154 0.000 2.457 79 A HA 0.923 5.243 4.320 -0.000 0.000 0.283 79 A C 0.180 177.678 177.584 -0.143 0.000 1.166 79 A CA 0.270 52.236 52.037 -0.119 0.000 0.740 79 A CB 1.015 19.947 19.000 -0.114 0.000 1.181 79 A HN 1.769 nan 8.150 nan 0.000 0.446 80 G N 0.760 109.506 108.800 -0.091 0.000 2.247 80 G HA2 0.239 4.199 3.960 -0.000 0.000 0.229 80 G HA3 0.239 4.199 3.960 -0.000 0.000 0.229 80 G C -1.229 173.641 174.900 -0.051 0.000 1.345 80 G CA -0.910 44.145 45.100 -0.076 0.000 1.100 80 G HN 0.828 nan 8.290 nan 0.000 0.473 81 L N 2.442 123.637 121.223 -0.047 0.000 2.456 81 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 81 L C 2.164 179.020 176.870 -0.023 0.000 1.124 81 L CA 0.945 55.771 54.840 -0.022 0.000 0.880 81 L CB -0.226 41.826 42.059 -0.011 0.000 1.192 81 L HN 0.777 nan 8.230 nan 0.000 0.463 82 T N 2.830 117.385 114.554 0.000 0.000 2.684 82 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 82 T C 1.927 176.625 174.700 -0.003 0.000 1.036 82 T CA 1.781 63.890 62.100 0.015 0.000 1.148 82 T CB 0.218 69.125 68.868 0.065 0.000 0.863 82 T HN 0.759 nan 8.240 nan 0.000 0.436 83 A N 2.127 124.954 122.820 0.011 0.000 1.873 83 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 83 A C 2.096 179.699 177.584 0.031 0.000 1.193 83 A CA 2.227 54.274 52.037 0.016 0.000 0.629 83 A CB -0.931 18.080 19.000 0.018 0.000 0.826 83 A HN 0.408 nan 8.150 nan 0.000 0.447 84 D N -0.087 120.342 120.400 0.049 0.000 2.123 84 D HA -0.055 4.585 4.640 -0.000 0.000 0.196 84 D C 2.221 178.581 176.300 0.100 0.000 0.992 84 D CA 1.629 55.719 54.000 0.149 0.000 0.833 84 D CB -0.510 40.389 40.800 0.165 0.000 0.954 84 D HN 0.454 nan 8.370 nan 0.000 0.455 85 A N 1.170 123.986 122.820 -0.006 0.000 1.883 85 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 85 A C 2.049 179.613 177.584 -0.033 0.000 1.186 85 A CA 1.613 53.643 52.037 -0.011 0.000 0.624 85 A CB -0.568 18.379 19.000 -0.089 0.000 0.822 85 A HN 0.197 nan 8.150 nan 0.000 0.444 86 E N -0.250 119.876 120.200 -0.124 0.000 2.070 86 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 86 E C 1.993 178.549 176.600 -0.073 0.000 1.004 86 E CA 1.343 57.648 56.400 -0.159 0.000 0.805 86 E CB -0.411 29.225 29.700 -0.105 0.000 0.744 86 E HN 0.557 nan 8.360 nan 0.000 0.451 87 I N 1.223 121.788 120.570 -0.009 0.000 2.118 87 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 87 I C 2.574 178.660 176.117 -0.052 0.000 1.070 87 I CA 1.445 62.759 61.300 0.022 0.000 1.327 87 I CB -1.202 36.887 38.000 0.148 0.000 1.034 87 I HN 0.155 nan 8.210 nan 0.000 0.405 88 L N -0.016 121.128 121.223 -0.132 0.000 2.056 88 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 88 L C 2.634 179.412 176.870 -0.154 0.000 1.078 88 L CA 1.165 55.885 54.840 -0.199 0.000 0.749 88 L CB -0.431 41.511 42.059 -0.195 0.000 0.901 88 L HN 0.135 nan 8.230 nan 0.000 0.433 89 I N 0.253 120.734 120.570 -0.148 0.000 2.127 89 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 89 I C 2.374 178.421 176.117 -0.116 0.000 1.075 89 I CA 1.863 63.044 61.300 -0.199 0.000 1.334 89 I CB -0.407 37.439 38.000 -0.255 0.000 1.040 89 I HN 0.381 nan 8.210 nan 0.000 0.405 90 N N 0.459 119.111 118.700 -0.079 0.000 2.120 90 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 90 N C 1.904 177.403 175.510 -0.018 0.000 1.024 90 N CA 2.303 55.333 53.050 -0.033 0.000 0.852 90 N CB -0.236 38.242 38.487 -0.014 0.000 1.003 90 N HN 0.446 nan 8.380 nan 0.000 0.424 91 T N -2.497 112.041 114.554 -0.028 0.000 2.833 91 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 91 T C 1.866 176.573 174.700 0.010 0.000 1.054 91 T CA 1.279 63.375 62.100 -0.007 0.000 1.135 91 T CB -0.640 68.216 68.868 -0.021 0.000 0.869 91 T HN 0.254 nan 8.240 nan 0.000 0.466 92 A N 2.015 124.819 122.820 -0.027 0.000 1.873 92 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 92 A C 2.603 180.196 177.584 0.016 0.000 1.186 92 A CA 1.369 53.402 52.037 -0.007 0.000 0.616 92 A CB -0.671 18.273 19.000 -0.094 0.000 0.823 92 A HN 0.583 nan 8.150 nan 0.000 0.442 93 R N -0.531 119.966 120.500 -0.005 0.000 2.105 93 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 93 R C 1.957 178.275 176.300 0.031 0.000 1.135 93 R CA 1.609 57.714 56.100 0.008 0.000 0.967 93 R CB -0.504 29.802 30.300 0.011 0.000 0.861 93 R HN 0.579 nan 8.270 nan 0.000 0.442 94 I N -0.507 120.091 120.570 0.047 0.000 2.202 94 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 94 I C 2.559 178.746 176.117 0.116 0.000 1.091 94 I CA 1.295 62.635 61.300 0.066 0.000 1.368 94 I CB -0.384 37.650 38.000 0.057 0.000 1.058 94 I HN 0.209 nan 8.210 nan 0.000 0.410 95 H N 1.645 120.720 119.070 0.007 0.000 2.353 95 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 95 H C 2.083 177.444 175.328 0.054 0.000 1.103 95 H CA 1.833 57.894 56.048 0.022 0.000 1.293 95 H CB -0.220 29.534 29.762 -0.012 0.000 1.372 95 H HN 0.305 nan 8.280 nan 0.000 0.501 96 A N 0.595 123.357 122.820 -0.097 0.000 1.902 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 96 A C 2.347 179.938 177.584 0.012 0.000 1.181 96 A CA 1.663 53.618 52.037 -0.137 0.000 0.623 96 A CB -0.381 18.563 19.000 -0.093 0.000 0.818 96 A HN 0.480 nan 8.150 nan 0.000 0.443 97 Q N 0.041 119.864 119.800 0.039 0.000 2.167 97 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 97 Q C 1.789 177.830 176.000 0.068 0.000 0.970 97 Q CA 1.186 57.022 55.803 0.054 0.000 0.855 97 Q CB -0.508 28.256 28.738 0.044 0.000 0.911 97 Q HN 0.661 nan 8.270 nan 0.000 0.438 98 N N -0.054 118.702 118.700 0.093 0.000 2.106 98 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 98 N C 1.737 177.301 175.510 0.089 0.000 1.029 98 N CA 0.870 53.973 53.050 0.088 0.000 0.848 98 N CB -0.394 38.172 38.487 0.132 0.000 1.007 98 N HN 0.275 nan 8.380 nan 0.000 0.423 99 Y N 1.636 121.959 120.300 0.037 0.000 2.114 99 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 99 Y C 2.360 178.320 175.900 0.100 0.000 1.165 99 Y CA 1.279 59.437 58.100 0.096 0.000 1.148 99 Y CB -0.496 37.969 38.460 0.008 0.000 0.972 99 Y HN -0.010 nan 8.280 nan 0.000 0.504 100 L N 0.985 122.325 121.223 0.196 0.000 2.042 100 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 100 L C 2.386 179.260 176.870 0.006 0.000 1.076 100 L CA 2.129 57.038 54.840 0.115 0.000 0.749 100 L CB -0.887 41.233 42.059 0.103 0.000 0.893 100 L HN 0.223 nan 8.230 nan 0.000 0.432 101 K N -1.693 118.694 120.400 -0.022 0.000 2.097 101 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 101 K C 1.839 178.351 176.600 -0.148 0.000 1.050 101 K CA 1.719 57.969 56.287 -0.061 0.000 0.938 101 K CB -0.074 32.400 32.500 -0.043 0.000 0.718 101 K HN 0.396 nan 8.250 nan 0.000 0.442 102 T N -0.462 113.932 114.554 -0.266 0.000 2.812 102 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 102 T C 0.849 175.165 174.700 -0.640 0.000 1.042 102 T CA 1.215 63.003 62.100 -0.520 0.000 1.140 102 T CB -0.114 68.264 68.868 -0.817 0.000 0.870 102 T HN 0.257 nan 8.240 nan 0.000 0.445 103 Y N 0.244 120.380 120.300 -0.273 0.000 2.481 103 Y HA 0.400 4.950 4.550 -0.000 0.000 0.247 103 Y C 0.898 176.715 175.900 -0.138 0.000 1.151 103 Y CA -1.114 56.835 58.100 -0.251 0.000 1.238 103 Y CB -0.024 38.166 38.460 -0.449 0.000 1.179 103 Y HN 0.014 nan 8.280 nan 0.000 0.524 104 N N 2.165 120.875 118.700 0.016 0.000 2.738 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 104 N C -0.906 174.646 175.510 0.070 0.000 1.047 104 N CA 1.215 54.285 53.050 0.034 0.000 0.707 104 N CB -1.026 37.472 38.487 0.019 0.000 0.937 104 N HN 0.586 nan 8.380 nan 0.000 0.545 105 E N -0.287 119.981 120.200 0.114 0.000 2.352 105 E HA 0.178 4.528 4.350 -0.000 0.000 0.280 105 E C -1.308 175.440 176.600 0.246 0.000 0.930 105 E CA -0.810 55.683 56.400 0.154 0.000 0.765 105 E CB 1.362 31.155 29.700 0.154 0.000 1.219 105 E HN 0.014 nan 8.360 nan 0.000 0.434 106 D N 2.007 122.506 120.400 0.165 0.000 2.455 106 D HA 0.052 4.691 4.640 -0.000 0.000 0.241 106 D C 0.158 176.514 176.300 0.093 0.000 1.138 106 D CA 0.240 54.319 54.000 0.130 0.000 0.877 106 D CB 0.752 41.594 40.800 0.070 0.000 1.187 106 D HN 0.390 nan 8.370 nan 0.000 0.451 107 I N 2.952 123.498 120.570 -0.040 0.000 2.668 107 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 107 I C -2.099 173.759 176.117 -0.430 0.000 1.168 107 I CA -1.309 59.656 61.300 -0.557 0.000 1.424 107 I CB 0.634 38.275 38.000 -0.600 0.000 1.377 107 I HN 0.047 nan 8.210 nan 0.000 0.560 108 P HA -0.015 nan 4.420 nan 0.000 0.267 108 P C 0.933 178.079 177.300 -0.256 0.000 1.205 108 P CA -0.243 62.693 63.100 -0.275 0.000 0.765 108 P CB 0.836 32.395 31.700 -0.234 0.000 0.828 109 V N 3.640 123.466 119.914 -0.146 0.000 2.250 109 V HA -0.315 3.805 4.120 -0.000 0.000 0.253 109 V C 2.160 178.080 176.094 -0.291 0.000 1.065 109 V CA 2.388 64.611 62.300 -0.129 0.000 1.039 109 V CB -1.061 30.791 31.823 0.049 0.000 0.647 109 V HN 0.706 nan 8.190 nan 0.000 0.446 110 E N -0.219 119.817 120.200 -0.273 0.000 2.153 110 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 110 E C 2.189 178.510 176.600 -0.465 0.000 0.988 110 E CA 1.360 57.447 56.400 -0.522 0.000 0.811 110 E CB -0.163 29.376 29.700 -0.268 0.000 0.746 110 E HN 0.652 nan 8.360 nan 0.000 0.466 111 I N 1.046 121.427 120.570 -0.314 0.000 2.286 111 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 111 I C 2.572 178.552 176.117 -0.229 0.000 1.115 111 I CA 0.723 61.874 61.300 -0.249 0.000 1.392 111 I CB -0.140 37.692 38.000 -0.280 0.000 1.065 111 I HN 0.287 nan 8.210 nan 0.000 0.418 112 L N 0.056 121.083 121.223 -0.327 0.000 2.072 112 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 112 L C 2.467 179.129 176.870 -0.347 0.000 1.079 112 L CA 1.165 55.852 54.840 -0.255 0.000 0.752 112 L CB -0.043 41.844 42.059 -0.287 0.000 0.906 112 L HN -0.060 nan 8.230 nan 0.000 0.436 113 V N 0.286 119.806 119.914 -0.657 0.000 2.343 113 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 113 V C 2.739 178.296 176.094 -0.895 0.000 1.051 113 V CA 2.127 63.809 62.300 -1.030 0.000 1.036 113 V CB -0.792 30.113 31.823 -1.531 0.000 0.654 113 V HN 0.514 nan 8.190 nan 0.000 0.451 114 R N 0.010 120.005 120.500 -0.842 0.000 2.120 114 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 114 R C 2.424 178.555 176.300 -0.282 0.000 1.123 114 R CA 1.841 57.573 56.100 -0.614 0.000 0.975 114 R CB -0.154 29.947 30.300 -0.331 0.000 0.866 114 R HN 0.387 nan 8.270 nan 0.000 0.446 115 R N 0.661 121.030 120.500 -0.218 0.000 2.070 115 R HA -0.058 4.282 4.340 -0.000 0.000 0.233 115 R C 2.298 178.519 176.300 -0.132 0.000 1.137 115 R CA 1.471 57.474 56.100 -0.161 0.000 0.945 115 R CB -0.724 29.453 30.300 -0.205 0.000 0.845 115 R HN 0.258 nan 8.270 nan 0.000 0.430 116 L N 0.024 121.167 121.223 -0.134 0.000 2.042 116 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 116 L C 2.237 179.088 176.870 -0.031 0.000 1.076 116 L CA 1.835 56.625 54.840 -0.082 0.000 0.749 116 L CB -0.312 41.714 42.059 -0.057 0.000 0.893 116 L HN 0.313 nan 8.230 nan 0.000 0.432 117 S N -0.593 115.073 115.700 -0.057 0.000 2.382 117 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 117 S C 1.473 176.110 174.600 0.062 0.000 1.027 117 S CA 1.317 59.541 58.200 0.041 0.000 0.991 117 S CB -0.288 62.943 63.200 0.053 0.000 0.823 117 S HN 0.456 nan 8.310 nan 0.000 0.469 118 D N 1.419 121.831 120.400 0.020 0.000 2.117 118 D HA -0.006 4.634 4.640 -0.000 0.000 0.197 118 D C 1.839 178.184 176.300 0.075 0.000 0.987 118 D CA 0.722 54.749 54.000 0.044 0.000 0.829 118 D CB -0.347 40.459 40.800 0.010 0.000 0.961 118 D HN 0.332 nan 8.370 nan 0.000 0.460 119 I N 0.910 121.517 120.570 0.061 0.000 2.127 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 119 I C 2.310 178.576 176.117 0.250 0.000 1.075 119 I CA 1.275 62.655 61.300 0.132 0.000 1.334 119 I CB -0.126 37.903 38.000 0.048 0.000 1.040 119 I HN -0.020 nan 8.210 nan 0.000 0.405 120 K N 0.131 120.626 120.400 0.157 0.000 1.991 120 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 120 K C 2.181 178.920 176.600 0.231 0.000 1.049 120 K CA 1.440 57.863 56.287 0.226 0.000 0.932 120 K CB -0.407 32.179 32.500 0.143 0.000 0.717 120 K HN 0.245 nan 8.250 nan 0.000 0.441 121 Q N 0.812 120.697 119.800 0.142 0.000 2.197 121 Q HA -0.204 4.136 4.340 -0.000 0.000 0.211 121 Q C 2.001 178.017 176.000 0.027 0.000 0.993 121 Q CA 2.279 58.133 55.803 0.085 0.000 0.883 121 Q CB -0.574 28.209 28.738 0.075 0.000 0.916 121 Q HN 0.469 nan 8.270 nan 0.000 0.418 122 G N -0.738 108.089 108.800 0.045 0.000 2.433 122 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 122 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 122 G C 0.952 175.620 174.900 -0.387 0.000 1.186 122 G CA 0.802 45.791 45.100 -0.184 0.000 0.779 122 G HN 0.445 nan 8.290 nan 0.000 0.543 123 Y N 1.182 121.409 120.300 -0.122 0.000 2.716 123 Y HA 0.016 4.566 4.550 -0.000 0.000 0.302 123 Y C 2.799 178.616 175.900 -0.138 0.000 1.160 123 Y CA 1.255 59.292 58.100 -0.103 0.000 1.362 123 Y CB -0.066 38.398 38.460 0.007 0.000 0.988 123 Y HN 0.140 nan 8.280 nan 0.000 0.546 124 T N -1.872 112.646 114.554 -0.060 0.000 3.015 124 T HA -0.033 4.317 4.350 -0.000 0.000 0.250 124 T C 1.635 176.227 174.700 -0.180 0.000 1.057 124 T CA 0.527 62.573 62.100 -0.089 0.000 1.066 124 T CB 0.254 69.093 68.868 -0.049 0.000 0.959 124 T HN 0.317 nan 8.240 nan 0.000 0.488 125 Q N 0.201 119.839 119.800 -0.271 0.000 2.280 125 Q HA 0.116 4.456 4.340 -0.000 0.000 0.228 125 Q C -0.454 175.461 176.000 -0.143 0.000 0.857 125 Q CA -0.022 55.655 55.803 -0.210 0.000 0.939 125 Q CB 0.550 29.216 28.738 -0.119 0.000 1.114 125 Q HN 0.738 nan 8.270 nan 0.000 0.514 126 H N -5.330 113.696 119.070 -0.074 0.000 2.987 126 H HA 0.550 5.106 4.556 -0.000 0.000 0.316 126 H C 0.215 175.467 175.328 -0.127 0.000 1.380 126 H CA -0.317 55.681 56.048 -0.083 0.000 1.160 126 H CB 0.748 30.467 29.762 -0.072 0.000 1.865 126 H HN 0.010 nan 8.280 nan 0.000 0.521 127 G N -0.604 108.256 108.800 0.100 0.000 2.259 127 G HA2 0.115 4.075 3.960 -0.000 0.000 0.217 127 G HA3 0.115 4.075 3.960 -0.000 0.000 0.217 127 G C 1.388 176.275 174.900 -0.021 0.000 1.001 127 G CA 0.849 45.954 45.100 0.009 0.000 0.627 127 G HN 2.033 nan 8.290 nan 0.000 0.501 128 G N -0.230 108.560 108.800 -0.015 0.000 2.180 128 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 128 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 128 G C 0.464 175.365 174.900 0.002 0.000 0.989 128 G CA 1.174 46.272 45.100 -0.004 0.000 0.692 128 G HN 1.351 nan 8.290 nan 0.000 0.526 129 L N -0.358 120.865 121.223 -0.000 0.000 2.400 129 L HA 0.626 4.966 4.340 -0.000 0.000 0.264 129 L C 1.371 178.275 176.870 0.056 0.000 1.061 129 L CA -1.333 53.530 54.840 0.038 0.000 0.799 129 L CB 0.925 43.038 42.059 0.090 0.000 1.240 129 L HN 0.410 nan 8.230 nan 0.000 0.461 130 R N 0.468 120.980 120.500 0.021 0.000 2.531 130 R HA 0.477 4.817 4.340 -0.000 0.000 0.273 130 R C -2.654 173.602 176.300 -0.073 0.000 1.070 130 R CA -1.436 54.654 56.100 -0.016 0.000 1.112 130 R CB -0.115 30.159 30.300 -0.044 0.000 1.049 130 R HN 0.219 nan 8.270 nan 0.000 0.508 131 P HA 0.120 nan 4.420 nan 0.000 0.276 131 P C -1.009 176.154 177.300 -0.229 0.000 1.261 131 P CA -0.441 62.606 63.100 -0.088 0.000 0.800 131 P CB 0.330 32.047 31.700 0.029 0.000 1.066 132 F N -0.258 119.589 119.950 -0.172 0.000 2.456 132 F HA 0.339 4.866 4.527 -0.000 0.000 0.358 132 F C 1.719 177.448 175.800 -0.118 0.000 1.095 132 F CA 0.176 58.073 58.000 -0.172 0.000 1.216 132 F CB -0.031 38.849 39.000 -0.201 0.000 1.125 132 F HN 0.256 nan 8.300 nan 0.000 0.549 133 G N 3.433 112.258 108.800 0.042 0.000 3.316 133 G HA2 0.444 4.404 3.960 -0.000 0.000 0.255 133 G HA3 0.444 4.404 3.960 -0.000 0.000 0.255 133 G C -0.780 174.090 174.900 -0.051 0.000 0.880 133 G CA -0.092 45.009 45.100 0.001 0.000 1.956 133 G HN 0.437 nan 8.290 nan 0.000 0.634 134 V N -0.138 119.717 119.914 -0.099 0.000 2.971 134 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 134 V C -0.363 175.519 176.094 -0.353 0.000 1.130 134 V CA -0.791 61.331 62.300 -0.297 0.000 0.964 134 V CB 2.447 33.973 31.823 -0.495 0.000 1.029 134 V HN 0.299 nan 8.190 nan 0.000 0.427 135 S N 2.595 118.032 115.700 -0.440 0.000 2.594 135 S HA 0.783 5.253 4.470 -0.000 0.000 0.296 135 S C -1.174 173.169 174.600 -0.427 0.000 1.124 135 S CA -0.339 57.677 58.200 -0.308 0.000 1.011 135 S CB 1.053 64.165 63.200 -0.146 0.000 1.016 135 S HN 0.462 nan 8.310 nan 0.000 0.485 136 F N 2.261 122.132 119.950 -0.130 0.000 2.492 136 F HA 0.602 5.129 4.527 0.000 0.000 0.327 136 F C 0.154 175.777 175.800 -0.296 0.000 1.079 136 F CA -0.892 56.911 58.000 -0.329 0.000 0.967 136 F CB 1.203 39.762 39.000 -0.735 0.000 1.169 136 F HN 0.296 nan 8.300 nan 0.000 0.472 137 I N 3.316 123.846 120.570 -0.067 0.000 2.355 137 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 137 I C -1.204 174.884 176.117 -0.048 0.000 0.999 137 I CA -0.734 60.568 61.300 0.003 0.000 1.163 137 I CB 1.017 39.005 38.000 -0.021 0.000 1.316 137 I HN 0.465 nan 8.210 nan 0.000 0.454 138 Y N 4.943 125.350 120.300 0.178 0.000 2.320 138 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 138 Y C 0.429 176.416 175.900 0.145 0.000 1.055 138 Y CA -0.799 57.388 58.100 0.144 0.000 1.143 138 Y CB 1.578 40.139 38.460 0.167 0.000 1.193 138 Y HN 0.551 nan 8.280 nan 0.000 0.477 139 A N 2.588 125.550 122.820 0.236 0.000 2.340 139 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 139 A C -0.086 177.617 177.584 0.198 0.000 1.195 139 A CA -0.070 52.074 52.037 0.179 0.000 0.769 139 A CB 0.366 19.415 19.000 0.082 0.000 1.163 139 A HN 0.901 nan 8.150 nan 0.000 0.472 140 G N 0.015 108.958 108.800 0.237 0.000 2.727 140 G HA2 0.603 4.563 3.960 -0.000 0.000 0.289 140 G HA3 0.603 4.563 3.960 -0.000 0.000 0.289 140 G C -1.969 173.097 174.900 0.278 0.000 1.418 140 G CA -0.539 44.699 45.100 0.230 0.000 0.818 140 G HN 1.093 nan 8.290 nan 0.000 0.486 141 Y N 0.720 121.066 120.300 0.076 0.000 2.504 141 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 141 Y C -1.501 174.373 175.900 -0.043 0.000 1.023 141 Y CA -0.835 57.247 58.100 -0.029 0.000 1.020 141 Y CB 2.261 40.633 38.460 -0.147 0.000 1.282 141 Y HN 0.924 nan 8.280 nan 0.000 0.454 142 D N 1.238 121.103 120.400 -0.891 0.000 2.596 142 D HA 0.216 4.856 4.640 -0.000 0.000 0.262 142 D C -0.688 175.135 176.300 -0.795 0.000 1.210 142 D CA -0.642 53.017 54.000 -0.569 0.000 0.873 142 D CB 1.027 41.682 40.800 -0.241 0.000 1.408 142 D HN 0.418 nan 8.370 nan 0.000 0.441 143 D N -0.940 119.241 120.400 -0.365 0.000 2.352 143 D HA -0.067 4.573 4.640 -0.000 0.000 0.232 143 D C 0.974 177.127 176.300 -0.245 0.000 1.055 143 D CA 0.149 53.996 54.000 -0.254 0.000 0.891 143 D CB 0.006 40.755 40.800 -0.084 0.000 0.897 143 D HN 0.399 nan 8.370 nan 0.000 0.529 144 R N -0.482 119.844 120.500 -0.290 0.000 2.397 144 R HA 0.345 4.685 4.340 -0.000 0.000 0.241 144 R C 0.431 176.429 176.300 -0.505 0.000 0.914 144 R CA 0.130 56.006 56.100 -0.373 0.000 1.071 144 R CB 0.388 30.455 30.300 -0.389 0.000 1.116 144 R HN 0.255 nan 8.270 nan 0.000 0.524 145 G N -0.661 107.976 108.800 -0.271 0.000 3.100 145 G HA2 0.169 4.129 3.960 -0.000 0.000 0.174 145 G HA3 0.169 4.129 3.960 -0.000 0.000 0.174 145 G C -1.425 173.298 174.900 -0.295 0.000 1.136 145 G CA -0.598 44.234 45.100 -0.445 0.000 0.881 145 G HN 0.060 nan 8.290 nan 0.000 0.616 146 Y N 1.523 121.954 120.300 0.217 0.000 2.442 146 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 146 Y C 0.879 176.828 175.900 0.082 0.000 1.129 146 Y CA 0.446 58.678 58.100 0.220 0.000 1.365 146 Y CB 0.755 39.343 38.460 0.214 0.000 1.233 146 Y HN 0.244 nan 8.280 nan 0.000 0.529 147 Q N 2.226 122.149 119.800 0.205 0.000 2.421 147 Q HA 0.657 4.997 4.340 -0.000 0.000 0.280 147 Q C -1.901 174.096 176.000 -0.006 0.000 1.085 147 Q CA -1.209 54.592 55.803 -0.003 0.000 0.807 147 Q CB 2.968 31.684 28.738 -0.037 0.000 1.405 147 Q HN 0.502 nan 8.270 nan 0.000 0.419 148 L N 1.904 123.012 121.223 -0.191 0.000 2.406 148 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 148 L C -1.992 174.807 176.870 -0.119 0.000 0.980 148 L CA -0.203 54.620 54.840 -0.029 0.000 0.831 148 L CB 1.176 43.256 42.059 0.034 0.000 1.253 148 L HN 0.591 nan 8.230 nan 0.000 0.406 149 Y N 1.850 122.331 120.300 0.303 0.000 2.662 149 Y HA 0.822 5.372 4.550 -0.000 0.000 0.335 149 Y C 0.181 176.411 175.900 0.550 0.000 1.066 149 Y CA -0.777 57.557 58.100 0.390 0.000 1.116 149 Y CB 2.554 41.144 38.460 0.217 0.000 1.308 149 Y HN 0.459 nan 8.280 nan 0.000 0.502 150 T N 1.207 116.234 114.554 0.789 0.000 2.993 150 T HA 0.583 4.933 4.350 -0.000 0.000 0.312 150 T C -1.573 173.482 174.700 0.591 0.000 1.115 150 T CA -0.803 61.659 62.100 0.603 0.000 1.027 150 T CB 0.771 69.900 68.868 0.436 0.000 1.116 150 T HN 0.715 nan 8.240 nan 0.000 0.464 151 S N 3.036 119.052 115.700 0.527 0.000 2.546 151 S HA 0.872 5.342 4.470 -0.000 0.000 0.274 151 S C -0.860 173.893 174.600 0.255 0.000 1.121 151 S CA -0.979 57.485 58.200 0.440 0.000 0.887 151 S CB 1.719 65.251 63.200 0.554 0.000 1.094 151 S HN 0.890 nan 8.310 nan 0.000 0.474 152 N N -0.173 118.637 118.700 0.183 0.000 2.831 152 N HA 0.647 5.387 4.740 -0.000 0.000 0.276 152 N C -2.800 172.759 175.510 0.081 0.000 1.416 152 N CA -2.135 50.965 53.050 0.083 0.000 0.799 152 N CB 0.191 38.717 38.487 0.065 0.000 1.554 152 N HN 0.229 nan 8.380 nan 0.000 0.541 153 P HA -0.292 nan 4.420 nan 0.000 0.219 153 P C 1.053 178.402 177.300 0.082 0.000 1.151 153 P CA 2.207 65.348 63.100 0.068 0.000 0.850 153 P CB 0.009 31.735 31.700 0.044 0.000 0.784 154 S N -2.018 113.725 115.700 0.071 0.000 2.383 154 S HA 0.010 4.480 4.470 -0.000 0.000 0.227 154 S C 1.762 176.414 174.600 0.086 0.000 1.026 154 S CA 1.291 59.529 58.200 0.064 0.000 0.981 154 S CB -1.315 61.919 63.200 0.057 0.000 0.818 154 S HN 0.317 nan 8.310 nan 0.000 0.472 155 G N 1.172 110.043 108.800 0.118 0.000 2.154 155 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.186 155 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.186 155 G C -0.250 174.750 174.900 0.167 0.000 1.000 155 G CA -0.004 45.178 45.100 0.137 0.000 0.664 155 G HN 0.737 nan 8.290 nan 0.000 0.513 156 N N -0.201 118.597 118.700 0.163 0.000 2.456 156 N HA 0.720 5.460 4.740 -0.000 0.000 0.296 156 N C -0.347 175.317 175.510 0.256 0.000 1.102 156 N CA -0.741 52.402 53.050 0.155 0.000 0.924 156 N CB 1.066 39.602 38.487 0.082 0.000 1.186 156 N HN 0.474 nan 8.380 nan 0.000 0.492 157 Y N -0.780 119.571 120.300 0.085 0.000 2.581 157 Y HA 0.664 5.214 4.550 -0.000 0.000 0.345 157 Y C -1.092 174.883 175.900 0.126 0.000 1.036 157 Y CA -0.855 57.324 58.100 0.132 0.000 1.042 157 Y CB 1.418 39.908 38.460 0.050 0.000 1.289 157 Y HN 0.443 nan 8.280 nan 0.000 0.471 158 T N -0.723 113.994 114.554 0.272 0.000 2.853 158 T HA 0.727 5.077 4.350 -0.000 0.000 0.311 158 T C -0.334 174.410 174.700 0.072 0.000 1.307 158 T CA -0.475 61.637 62.100 0.021 0.000 1.019 158 T CB 1.233 70.014 68.868 -0.146 0.000 1.264 158 T HN 1.327 nan 8.240 nan 0.000 0.497 159 G N -0.356 108.271 108.800 -0.289 0.000 2.425 159 G HA2 0.609 4.569 3.960 -0.000 0.000 0.302 159 G HA3 0.609 4.569 3.960 -0.000 0.000 0.302 159 G C -1.661 172.786 174.900 -0.754 0.000 1.159 159 G CA -0.914 43.911 45.100 -0.458 0.000 0.865 159 G HN 0.694 nan 8.290 nan 0.000 0.515 160 W N -0.296 120.893 121.300 -0.184 0.000 3.062 160 W HA 0.512 5.172 4.660 -0.000 0.000 0.336 160 W C 0.838 177.253 176.519 -0.172 0.000 1.224 160 W CA -0.863 56.396 57.345 -0.144 0.000 1.159 160 W CB 2.206 31.600 29.460 -0.111 0.000 1.454 160 W HN 0.470 nan 8.180 nan 0.000 0.569 161 K N 1.026 121.471 120.400 0.075 0.000 2.244 161 K HA 0.517 4.837 4.320 -0.000 0.000 0.200 161 K C 0.249 176.628 176.600 -0.369 0.000 1.052 161 K CA 0.621 56.820 56.287 -0.146 0.000 0.980 161 K CB 0.604 32.989 32.500 -0.191 0.000 0.838 161 K HN 0.302 nan 8.250 nan 0.000 0.481 162 A N 1.089 123.727 122.820 -0.303 0.000 2.517 162 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 162 A C -1.716 175.732 177.584 -0.226 0.000 1.050 162 A CA -0.575 51.271 52.037 -0.318 0.000 0.694 162 A CB 1.333 20.034 19.000 -0.500 0.000 1.277 162 A HN 0.106 nan 8.150 nan 0.000 0.400 163 I N 0.847 121.247 120.570 -0.283 0.000 2.984 163 I HA 0.690 4.860 4.170 -0.000 0.000 0.303 163 I C -0.490 175.420 176.117 -0.344 0.000 1.381 163 I CA 0.367 61.372 61.300 -0.492 0.000 0.988 163 I CB 2.429 39.899 38.000 -0.883 0.000 1.307 163 I HN 1.103 nan 8.210 nan 0.000 0.460 164 S N 5.083 120.570 115.700 -0.355 0.000 2.599 164 S HA 0.979 5.449 4.470 -0.000 0.000 0.287 164 S C -0.984 173.481 174.600 -0.226 0.000 1.105 164 S CA -0.294 57.767 58.200 -0.232 0.000 0.899 164 S CB 1.713 64.808 63.200 -0.175 0.000 1.100 164 S HN 1.496 nan 8.310 nan 0.000 0.482 165 V N -1.717 118.100 119.914 -0.161 0.000 3.049 165 V HA 1.013 5.133 4.120 -0.000 0.000 0.309 165 V C 0.477 176.506 176.094 -0.109 0.000 1.148 165 V CA 0.186 62.405 62.300 -0.136 0.000 0.990 165 V CB 0.696 32.446 31.823 -0.122 0.000 1.039 165 V HN 2.328 nan 8.190 nan 0.000 0.430 166 G N 1.606 110.345 108.800 -0.103 0.000 2.501 166 G HA2 0.419 4.379 3.960 -0.000 0.000 0.213 166 G HA3 0.419 4.379 3.960 -0.000 0.000 0.213 166 G C 0.193 175.035 174.900 -0.096 0.000 1.158 166 G CA -0.100 44.946 45.100 -0.090 0.000 1.079 166 G HN 2.385 nan 8.290 nan 0.000 0.586 167 A N -0.112 122.661 122.820 -0.078 0.000 2.322 167 A HA 0.606 4.926 4.320 -0.000 0.000 0.269 167 A C 1.073 178.617 177.584 -0.066 0.000 1.094 167 A CA 0.901 52.892 52.037 -0.077 0.000 0.807 167 A CB -0.047 18.929 19.000 -0.040 0.000 1.047 167 A HN 1.870 nan 8.150 nan 0.000 0.487 168 N N 0.320 118.982 118.700 -0.062 0.000 2.710 168 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 168 N C 1.026 176.500 175.510 -0.061 0.000 1.059 168 N CA 1.419 54.439 53.050 -0.050 0.000 0.720 168 N CB -1.905 36.562 38.487 -0.034 0.000 0.983 168 N HN 1.013 nan 8.380 nan 0.000 0.544 169 T N -4.434 110.074 114.554 -0.077 0.000 2.821 169 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 169 T C 1.869 176.520 174.700 -0.082 0.000 1.046 169 T CA 1.546 63.590 62.100 -0.094 0.000 1.139 169 T CB -0.149 68.649 68.868 -0.116 0.000 0.871 169 T HN 0.275 nan 8.240 nan 0.000 0.454 170 S N 1.676 117.338 115.700 -0.064 0.000 2.359 170 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 170 S C 2.462 177.039 174.600 -0.039 0.000 1.039 170 S CA 1.568 59.739 58.200 -0.047 0.000 1.042 170 S CB -1.045 62.135 63.200 -0.033 0.000 0.915 170 S HN 0.752 nan 8.310 nan 0.000 0.439 171 A N 1.557 124.356 122.820 -0.035 0.000 1.858 171 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 171 A C 2.528 180.094 177.584 -0.030 0.000 1.190 171 A CA 2.126 54.147 52.037 -0.026 0.000 0.617 171 A CB -1.592 17.395 19.000 -0.021 0.000 0.827 171 A HN 0.814 nan 8.150 nan 0.000 0.443 172 A N -1.382 121.412 122.820 -0.043 0.000 1.883 172 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 172 A C 2.165 179.713 177.584 -0.059 0.000 1.186 172 A CA 2.302 54.309 52.037 -0.050 0.000 0.624 172 A CB -0.613 18.347 19.000 -0.067 0.000 0.822 172 A HN 0.505 nan 8.150 nan 0.000 0.444 173 Q N -0.637 119.116 119.800 -0.077 0.000 2.061 173 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 173 Q C 2.197 178.174 176.000 -0.038 0.000 0.984 173 Q CA 2.428 58.181 55.803 -0.084 0.000 0.846 173 Q CB -1.085 27.591 28.738 -0.102 0.000 0.902 173 Q HN 0.608 nan 8.270 nan 0.000 0.421 174 T N 0.712 115.252 114.554 -0.023 0.000 2.635 174 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 174 T C 1.688 176.392 174.700 0.006 0.000 1.040 174 T CA 1.528 63.626 62.100 -0.003 0.000 1.156 174 T CB -0.341 68.525 68.868 -0.003 0.000 0.863 174 T HN 0.245 nan 8.240 nan 0.000 0.430 175 L N 0.309 121.533 121.223 0.001 0.000 2.131 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 175 L C 2.439 179.324 176.870 0.026 0.000 1.092 175 L CA 1.083 55.930 54.840 0.012 0.000 0.759 175 L CB -0.612 41.450 42.059 0.006 0.000 0.903 175 L HN 0.281 nan 8.230 nan 0.000 0.435 176 L N -0.852 120.380 121.223 0.015 0.000 2.072 176 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 176 L C 2.604 179.522 176.870 0.080 0.000 1.079 176 L CA 0.982 55.843 54.840 0.036 0.000 0.752 176 L CB -0.422 41.621 42.059 -0.026 0.000 0.906 176 L HN 0.283 nan 8.230 nan 0.000 0.436 177 Q N -0.273 119.559 119.800 0.054 0.000 2.291 177 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 177 Q C 2.243 178.293 176.000 0.084 0.000 0.976 177 Q CA 1.324 57.174 55.803 0.078 0.000 0.875 177 Q CB 0.086 28.855 28.738 0.052 0.000 0.927 177 Q HN 0.463 nan 8.270 nan 0.000 0.450 178 M N -0.584 119.055 119.600 0.066 0.000 2.248 178 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 178 M C 0.284 176.620 176.300 0.059 0.000 1.079 178 M CA 1.161 56.493 55.300 0.053 0.000 1.150 178 M CB 0.609 33.231 32.600 0.036 0.000 1.366 178 M HN 0.066 nan 8.290 nan 0.000 0.433 179 D N -1.414 119.032 120.400 0.077 0.000 2.469 179 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 179 D C -0.657 175.701 176.300 0.097 0.000 1.154 179 D CA -0.034 54.007 54.000 0.069 0.000 0.832 179 D CB 0.206 41.039 40.800 0.055 0.000 1.008 179 D HN 0.215 nan 8.370 nan 0.000 0.506 180 Y N 3.333 123.643 120.300 0.017 0.000 2.319 180 Y HA 0.218 4.768 4.550 -0.000 0.000 0.328 180 Y C 0.048 175.961 175.900 0.021 0.000 1.133 180 Y CA -0.632 57.480 58.100 0.020 0.000 1.265 180 Y CB 0.593 39.069 38.460 0.026 0.000 1.218 180 Y HN -0.227 nan 8.280 nan 0.000 0.508 181 K N 3.887 123.825 120.400 -0.770 0.000 2.507 181 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 181 K C -0.386 175.778 176.600 -0.726 0.000 0.943 181 K CA -0.835 55.117 56.287 -0.558 0.000 0.794 181 K CB 1.904 34.254 32.500 -0.249 0.000 1.188 181 K HN 0.448 nan 8.250 nan 0.000 0.428 182 D N 2.309 122.440 120.400 -0.450 0.000 2.200 182 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 182 D C 0.746 176.950 176.300 -0.159 0.000 1.008 182 D CA 2.432 56.296 54.000 -0.228 0.000 0.872 182 D CB -0.167 40.596 40.800 -0.062 0.000 0.923 182 D HN 0.877 nan 8.370 nan 0.000 0.447 183 D N -0.904 119.411 120.400 -0.141 0.000 2.323 183 D HA -0.024 4.616 4.640 -0.000 0.000 0.239 183 D C 0.694 176.944 176.300 -0.084 0.000 1.129 183 D CA -0.078 53.874 54.000 -0.079 0.000 0.865 183 D CB -0.449 40.318 40.800 -0.055 0.000 0.913 183 D HN 0.174 nan 8.370 nan 0.000 0.517 184 M N 0.284 119.800 119.600 -0.140 0.000 2.245 184 M HA 0.053 4.533 4.480 -0.000 0.000 0.312 184 M C 0.700 176.985 176.300 -0.026 0.000 1.070 184 M CA 0.314 55.560 55.300 -0.089 0.000 1.162 184 M CB 0.650 33.188 32.600 -0.104 0.000 1.448 184 M HN -0.079 nan 8.290 nan 0.000 0.446 185 K N 1.078 121.474 120.400 -0.007 0.000 2.267 185 K HA 0.307 4.627 4.320 -0.000 0.000 0.246 185 K C 0.407 177.015 176.600 0.012 0.000 0.954 185 K CA -0.439 55.850 56.287 0.003 0.000 0.824 185 K CB 1.758 34.262 32.500 0.007 0.000 1.167 185 K HN 0.533 nan 8.250 nan 0.000 0.431 186 V N 2.703 122.617 119.914 -0.000 0.000 2.250 186 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 186 V C 1.375 177.500 176.094 0.052 0.000 1.065 186 V CA 2.685 64.989 62.300 0.007 0.000 1.039 186 V CB -0.529 31.288 31.823 -0.010 0.000 0.647 186 V HN 0.804 nan 8.190 nan 0.000 0.446 187 D N -0.548 119.885 120.400 0.055 0.000 2.218 187 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 187 D C 1.830 178.170 176.300 0.066 0.000 0.976 187 D CA 1.194 55.237 54.000 0.072 0.000 0.853 187 D CB -0.232 40.600 40.800 0.054 0.000 0.939 187 D HN 0.477 nan 8.370 nan 0.000 0.481 188 D N 0.239 120.668 120.400 0.048 0.000 2.084 188 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 188 D C 2.145 178.486 176.300 0.069 0.000 0.990 188 D CA 1.302 55.328 54.000 0.044 0.000 0.826 188 D CB -0.494 40.319 40.800 0.022 0.000 0.971 188 D HN 0.177 nan 8.370 nan 0.000 0.453 189 A N 0.874 123.742 122.820 0.080 0.000 1.908 189 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 189 A C 2.408 180.062 177.584 0.117 0.000 1.181 189 A CA 0.995 53.094 52.037 0.103 0.000 0.627 189 A CB -0.818 18.234 19.000 0.087 0.000 0.818 189 A HN 0.213 nan 8.150 nan 0.000 0.445 190 I N -0.831 119.826 120.570 0.145 0.000 2.208 190 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 190 I C 2.616 178.853 176.117 0.201 0.000 1.097 190 I CA 1.981 63.437 61.300 0.259 0.000 1.363 190 I CB -0.331 37.831 38.000 0.271 0.000 1.051 190 I HN 0.526 nan 8.210 nan 0.000 0.413 191 E N 0.993 121.260 120.200 0.113 0.000 2.046 191 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 191 E C 2.397 179.041 176.600 0.074 0.000 0.982 191 E CA 0.692 57.134 56.400 0.070 0.000 0.800 191 E CB 0.024 29.752 29.700 0.046 0.000 0.756 191 E HN 0.406 nan 8.360 nan 0.000 0.449 192 L N 0.442 121.714 121.223 0.081 0.000 2.081 192 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 192 L C 2.366 179.281 176.870 0.075 0.000 1.080 192 L CA 1.444 56.330 54.840 0.077 0.000 0.754 192 L CB -0.366 41.753 42.059 0.099 0.000 0.893 192 L HN 0.215 nan 8.230 nan 0.000 0.433 193 A N 0.133 123.013 122.820 0.099 0.000 1.835 193 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 193 A C 2.113 179.766 177.584 0.115 0.000 1.199 193 A CA 1.718 53.816 52.037 0.101 0.000 0.615 193 A CB -0.920 18.165 19.000 0.142 0.000 0.838 193 A HN 0.458 nan 8.150 nan 0.000 0.444 194 L N -0.667 120.642 121.223 0.143 0.000 2.079 194 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 194 L C 2.591 179.486 176.870 0.042 0.000 1.081 194 L CA 1.390 56.277 54.840 0.078 0.000 0.752 194 L CB -0.494 41.564 42.059 -0.001 0.000 0.896 194 L HN 0.320 nan 8.230 nan 0.000 0.433 195 K N -0.350 120.074 120.400 0.040 0.000 2.025 195 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 195 K C 2.107 178.720 176.600 0.023 0.000 1.049 195 K CA 1.754 58.057 56.287 0.026 0.000 0.933 195 K CB -0.808 31.708 32.500 0.028 0.000 0.714 195 K HN 0.299 nan 8.250 nan 0.000 0.438 196 T N 3.022 117.591 114.554 0.025 0.000 2.652 196 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 196 T C 2.144 176.848 174.700 0.007 0.000 1.039 196 T CA 1.263 63.370 62.100 0.012 0.000 1.153 196 T CB -0.417 68.454 68.868 0.004 0.000 0.863 196 T HN 0.085 nan 8.240 nan 0.000 0.428 197 L N 0.832 122.064 121.223 0.014 0.000 1.990 197 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 197 L C 2.925 179.800 176.870 0.009 0.000 1.072 197 L CA 1.505 56.351 54.840 0.011 0.000 0.755 197 L CB -0.833 41.242 42.059 0.027 0.000 0.889 197 L HN 0.296 nan 8.230 nan 0.000 0.432 198 S N -0.516 115.192 115.700 0.013 0.000 2.407 198 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 198 S C 1.915 176.519 174.600 0.006 0.000 1.036 198 S CA 1.677 59.883 58.200 0.010 0.000 1.013 198 S CB -0.082 63.124 63.200 0.010 0.000 0.820 198 S HN 0.355 nan 8.310 nan 0.000 0.476 199 K N 0.268 120.672 120.400 0.005 0.000 2.262 199 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 199 K C 1.264 177.863 176.600 -0.001 0.000 1.049 199 K CA 0.969 57.258 56.287 0.003 0.000 0.979 199 K CB 0.042 32.544 32.500 0.004 0.000 0.773 199 K HN 0.594 nan 8.250 nan 0.000 0.474 203 D N 0.757 121.156 120.400 -0.001 0.000 2.349 203 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 203 D C 1.481 177.782 176.300 0.001 0.000 1.016 203 D CA 0.561 54.561 54.000 0.001 0.000 0.870 203 D CB 0.556 41.359 40.800 0.004 0.000 0.917 203 D HN 0.318 nan 8.370 nan 0.000 0.524 204 S N 0.395 116.094 115.700 -0.001 0.000 2.306 204 S HA 0.101 4.571 4.470 -0.000 0.000 0.173 204 S C 0.582 175.183 174.600 0.001 0.000 1.105 204 S CA 0.054 58.253 58.200 -0.001 0.000 1.383 204 S CB 0.393 63.591 63.200 -0.003 0.000 0.808 204 S HN 0.081 nan 8.310 nan 0.000 0.424 205 L N 2.922 124.155 121.223 0.016 0.000 2.470 205 L HA 0.388 4.728 4.340 -0.000 0.000 0.253 205 L C -0.513 176.379 176.870 0.035 0.000 1.163 205 L CA -0.085 54.765 54.840 0.018 0.000 0.932 205 L CB 0.370 42.437 42.059 0.014 0.000 1.213 205 L HN 0.395 nan 8.230 nan 0.000 0.485 206 T N -0.986 113.593 114.554 0.043 0.000 2.899 206 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 206 T C 1.241 176.004 174.700 0.105 0.000 1.004 206 T CA 0.088 62.250 62.100 0.105 0.000 1.043 206 T CB 0.625 69.551 68.868 0.098 0.000 1.013 206 T HN 0.451 nan 8.240 nan 0.000 0.518 207 Y N 1.222 121.513 120.300 -0.015 0.000 2.224 207 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 207 Y C 1.848 177.748 175.900 -0.001 0.000 1.146 207 Y CA 1.378 59.470 58.100 -0.013 0.000 1.182 207 Y CB -1.283 37.170 38.460 -0.012 0.000 0.983 207 Y HN 0.722 nan 8.280 nan 0.000 0.524 208 D N 0.870 120.622 120.400 -1.080 0.000 2.411 208 D HA -0.192 4.448 4.640 -0.000 0.000 0.226 208 D C 0.865 176.972 176.300 -0.323 0.000 0.988 208 D CA 0.799 54.308 54.000 -0.819 0.000 0.938 208 D CB -0.342 40.026 40.800 -0.720 0.000 0.883 208 D HN 0.543 nan 8.370 nan 0.000 0.525 209 R N -0.427 119.955 120.500 -0.195 0.000 2.596 209 R HA 0.413 4.753 4.340 -0.000 0.000 0.369 209 R C -0.250 176.019 176.300 -0.052 0.000 1.042 209 R CA -0.219 55.822 56.100 -0.098 0.000 1.120 209 R CB 0.925 31.187 30.300 -0.065 0.000 1.353 209 R HN 0.089 nan 8.270 nan 0.000 0.564 210 L N 0.003 121.200 121.223 -0.044 0.000 2.350 210 L HA 0.504 4.844 4.340 -0.000 0.000 0.260 210 L C -0.625 176.262 176.870 0.027 0.000 1.015 210 L CA -0.844 54.004 54.840 0.013 0.000 0.821 210 L CB 2.706 44.795 42.059 0.050 0.000 1.370 210 L HN -0.034 nan 8.230 nan 0.000 0.416 211 E N 1.014 121.242 120.200 0.047 0.000 2.272 211 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 211 E C -1.840 174.797 176.600 0.062 0.000 0.877 211 E CA -0.533 55.883 56.400 0.028 0.000 0.755 211 E CB 3.065 32.739 29.700 -0.044 0.000 1.192 211 E HN 0.221 nan 8.360 nan 0.000 0.422 212 F N 1.376 121.189 119.950 -0.227 0.000 2.578 212 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 212 F C -1.165 174.276 175.800 -0.598 0.000 1.094 212 F CA -0.387 57.326 58.000 -0.478 0.000 0.923 212 F CB 1.988 40.558 39.000 -0.717 0.000 1.230 212 F HN 0.539 nan 8.300 nan 0.000 0.450 213 A N 1.817 124.149 122.820 -0.813 0.000 2.574 213 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 213 A C -1.198 176.143 177.584 -0.405 0.000 1.062 213 A CA -0.382 51.392 52.037 -0.439 0.000 0.686 213 A CB 1.583 20.444 19.000 -0.232 0.000 1.285 213 A HN 0.846 nan 8.150 nan 0.000 0.403 214 T N -0.949 113.555 114.554 -0.084 0.000 2.912 214 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 214 T C -0.828 173.857 174.700 -0.026 0.000 1.052 214 T CA -0.349 61.734 62.100 -0.028 0.000 0.996 214 T CB 1.036 70.002 68.868 0.163 0.000 1.070 214 T HN 0.523 nan 8.240 nan 0.000 0.465 215 I N 2.975 123.534 120.570 -0.019 0.000 2.460 215 I HA 0.404 4.574 4.170 -0.000 0.000 0.277 215 I C 0.728 176.881 176.117 0.059 0.000 1.057 215 I CA -0.665 60.665 61.300 0.051 0.000 1.179 215 I CB 0.659 38.755 38.000 0.160 0.000 1.329 215 I HN 0.522 nan 8.210 nan 0.000 0.478 216 R N 2.595 123.128 120.500 0.055 0.000 3.149 216 R HA 0.775 5.115 4.340 -0.000 0.000 0.213 216 R C 0.729 177.120 176.300 0.152 0.000 1.639 216 R CA -0.152 55.989 56.100 0.069 0.000 0.930 216 R CB 0.807 31.137 30.300 0.049 0.000 2.313 216 R HN 0.519 nan 8.270 nan 0.000 0.533 217 A N -0.296 122.549 122.820 0.040 0.000 1.853 217 A HA 0.082 4.402 4.320 -0.000 0.000 0.204 217 A C 1.005 178.598 177.584 0.015 0.000 1.724 217 A CA 0.056 52.110 52.037 0.028 0.000 1.105 217 A CB -0.224 18.794 19.000 0.029 0.000 1.101 217 A HN 0.705 nan 8.150 nan 0.000 0.495 218 N N 0.598 119.304 118.700 0.009 0.000 2.466 218 N HA 0.044 4.784 4.740 -0.000 0.000 0.211 218 N C 0.601 176.103 175.510 -0.012 0.000 1.256 218 N CA 0.717 53.766 53.050 -0.002 0.000 0.840 218 N CB -0.112 38.371 38.487 -0.006 0.000 1.079 218 N HN 0.573 nan 8.380 nan 0.000 0.466 219 E N -0.220 119.970 120.200 -0.018 0.000 3.259 219 E HA -0.351 3.999 4.350 -0.000 0.000 0.332 219 E C -1.067 175.504 176.600 -0.047 0.000 1.477 219 E CA 1.569 57.950 56.400 -0.032 0.000 1.742 219 E CB -0.644 29.050 29.700 -0.009 0.000 1.842 219 E HN 0.385 nan 8.360 nan 0.000 0.499 220 Y N 0.318 120.623 120.300 0.008 0.000 2.393 220 Y HA 0.251 4.801 4.550 0.000 0.000 0.320 220 Y C -1.435 174.507 175.900 0.070 0.000 1.241 220 Y CA -0.826 57.295 58.100 0.036 0.000 1.122 220 Y CB 1.051 39.529 38.460 0.030 0.000 1.322 220 Y HN 0.435 nan 8.280 nan 0.000 0.441 221 Q N 6.055 125.853 119.800 -0.003 0.000 2.290 221 Q HA 0.374 4.714 4.340 -0.000 0.000 0.259 221 Q C -1.447 174.270 176.000 -0.473 0.000 0.941 221 Q CA -0.790 54.918 55.803 -0.158 0.000 0.912 221 Q CB 1.888 30.640 28.738 0.024 0.000 1.244 221 Q HN 0.558 nan 8.270 nan 0.000 0.441 222 K N 4.149 124.332 120.400 -0.362 0.000 2.578 222 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 222 K C -1.535 175.128 176.600 0.106 0.000 0.955 222 K CA -0.673 55.461 56.287 -0.256 0.000 0.825 222 K CB 0.914 33.162 32.500 -0.420 0.000 1.151 222 K HN 0.443 nan 8.250 nan 0.000 0.432 223 I N 5.642 126.287 120.570 0.125 0.000 2.304 223 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 223 I C -0.125 176.205 176.117 0.354 0.000 1.018 223 I CA -0.150 61.260 61.300 0.182 0.000 1.260 223 I CB 0.419 38.457 38.000 0.063 0.000 1.390 223 I HN 0.480 nan 8.210 nan 0.000 0.475 224 F N 5.144 125.128 119.950 0.056 0.000 2.553 224 F HA 0.171 4.698 4.527 -0.000 0.000 0.356 224 F C 1.093 176.928 175.800 0.059 0.000 1.142 224 F CA -0.588 57.456 58.000 0.074 0.000 1.322 224 F CB 0.515 39.592 39.000 0.127 0.000 1.126 224 F HN 0.353 nan 8.300 nan 0.000 0.599 225 K N 3.114 123.648 120.400 0.222 0.000 2.109 225 K HA 0.218 4.538 4.320 -0.000 0.000 0.243 225 K C -1.841 174.859 176.600 0.167 0.000 1.006 225 K CA -1.547 54.826 56.287 0.144 0.000 0.917 225 K CB 0.587 33.139 32.500 0.086 0.000 1.081 225 K HN 0.172 nan 8.250 nan 0.000 0.468 226 P HA -0.283 nan 4.420 nan 0.000 0.217 226 P C 1.265 178.712 177.300 0.246 0.000 1.162 226 P CA 1.531 64.779 63.100 0.247 0.000 0.901 226 P CB 0.244 32.084 31.700 0.233 0.000 0.793 227 Q N -0.013 119.854 119.800 0.112 0.000 2.119 227 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 227 Q C 1.962 177.960 176.000 -0.004 0.000 0.972 227 Q CA 1.706 57.510 55.803 0.002 0.000 0.847 227 Q CB -0.737 27.991 28.738 -0.016 0.000 0.903 227 Q HN 0.328 nan 8.270 nan 0.000 0.433 228 E N -0.345 119.875 120.200 0.033 0.000 2.110 228 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 228 E C 1.915 178.574 176.600 0.099 0.000 0.988 228 E CA 1.214 57.613 56.400 -0.002 0.000 0.804 228 E CB -0.127 29.522 29.700 -0.085 0.000 0.745 228 E HN 0.447 nan 8.360 nan 0.000 0.458 229 I N 1.030 121.713 120.570 0.188 0.000 2.353 229 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 229 I C 2.558 178.707 176.117 0.052 0.000 1.119 229 I CA 0.847 62.235 61.300 0.147 0.000 1.417 229 I CB -0.113 37.996 38.000 0.181 0.000 1.078 229 I HN 0.005 nan 8.210 nan 0.000 0.421 230 K N 0.909 121.321 120.400 0.021 0.000 2.097 230 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 230 K C 1.528 178.053 176.600 -0.126 0.000 1.050 230 K CA 1.599 57.789 56.287 -0.160 0.000 0.938 230 K CB 0.087 32.281 32.500 -0.509 0.000 0.718 230 K HN 0.216 nan 8.250 nan 0.000 0.442 231 D N 0.867 121.214 120.400 -0.089 0.000 2.075 231 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 231 D C 1.822 178.084 176.300 -0.063 0.000 0.985 231 D CA 0.932 54.886 54.000 -0.077 0.000 0.834 231 D CB -0.395 40.363 40.800 -0.069 0.000 0.987 231 D HN 0.162 nan 8.370 nan 0.000 0.452 232 I N 0.626 121.165 120.570 -0.052 0.000 2.300 232 I HA -0.247 3.923 4.170 -0.000 0.000 0.252 232 I C 1.936 177.998 176.117 -0.092 0.000 1.119 232 I CA 0.893 62.156 61.300 -0.063 0.000 1.384 232 I CB -0.081 37.880 38.000 -0.064 0.000 1.062 232 I HN -0.063 nan 8.210 nan 0.000 0.426 233 L N -0.844 120.324 121.223 -0.092 0.000 2.217 233 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 233 L C 2.227 179.065 176.870 -0.052 0.000 1.107 233 L CA 1.348 56.143 54.840 -0.075 0.000 0.783 233 L CB -0.355 41.679 42.059 -0.041 0.000 0.919 233 L HN 0.138 nan 8.230 nan 0.000 0.442 234 V N -1.094 118.787 119.914 -0.054 0.000 2.331 234 V HA -0.139 3.981 4.120 -0.000 0.000 0.242 234 V C 2.497 178.570 176.094 -0.035 0.000 1.034 234 V CA 1.007 63.280 62.300 -0.044 0.000 1.027 234 V CB -0.599 31.193 31.823 -0.052 0.000 0.667 234 V HN 0.296 nan 8.190 nan 0.000 0.457 235 K N 1.411 121.790 120.400 -0.036 0.000 1.987 235 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 235 K C 2.229 178.817 176.600 -0.020 0.000 1.051 235 K CA 2.312 58.583 56.287 -0.026 0.000 0.942 235 K CB -1.876 30.609 32.500 -0.024 0.000 0.722 235 K HN 0.675 nan 8.250 nan 0.000 0.444 236 T N -1.581 112.958 114.554 -0.024 0.000 2.969 236 T HA -0.036 4.314 4.350 -0.000 0.000 0.271 236 T C 1.174 175.866 174.700 -0.013 0.000 1.127 236 T CA 1.187 63.277 62.100 -0.016 0.000 1.102 236 T CB -0.667 68.186 68.868 -0.026 0.000 0.855 236 T HN 0.515 nan 8.240 nan 0.000 0.536 237 G N 0.640 109.430 108.800 -0.017 0.000 2.414 237 G HA2 -0.133 3.828 3.960 -0.000 0.000 0.256 237 G HA3 -0.133 3.828 3.960 -0.000 0.000 0.256 237 G C 0.285 175.178 174.900 -0.011 0.000 1.128 237 G CA 0.041 45.134 45.100 -0.012 0.000 0.944 237 G HN 0.601 nan 8.290 nan 0.000 0.500 238 I N -0.518 120.044 120.570 -0.015 0.000 4.655 238 I HA 0.073 4.243 4.170 -0.000 0.000 0.333 238 I C 1.402 177.514 176.117 -0.009 0.000 1.312 238 I CA 0.311 61.606 61.300 -0.009 0.000 1.270 238 I CB 0.171 38.165 38.000 -0.010 0.000 1.318 238 I HN 0.323 nan 8.210 nan 0.000 0.456 239 T N 0.000 114.544 114.554 -0.017 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 239 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658