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 1cfn_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.800 176.000 -0.334 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 1 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 2 D N 1.752 122.046 120.400 -0.177 0.000 2.120 2 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 2 D C 1.005 177.011 176.300 -0.490 0.000 0.999 2 D CA 2.078 55.927 54.000 -0.251 0.000 0.903 2 D CB 0.216 40.960 40.800 -0.094 0.000 1.104 2 D HN 0.366 nan 8.370 nan 0.000 0.466 3 Q N -1.891 117.748 119.800 -0.268 0.000 2.973 3 Q HA 0.343 4.683 4.340 -0.000 0.000 0.313 3 Q C -1.936 174.046 176.000 -0.030 0.000 0.860 3 Q CA -0.720 54.942 55.803 -0.235 0.000 0.780 3 Q CB 0.393 29.030 28.738 -0.169 0.000 1.485 3 Q HN 0.142 nan 8.270 nan 0.000 0.453 4 L N 1.093 122.302 121.223 -0.023 0.000 2.322 4 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 4 L C -0.744 176.133 176.870 0.012 0.000 1.014 4 L CA -0.619 54.229 54.840 0.014 0.000 0.815 4 L CB 1.938 44.001 42.059 0.007 0.000 1.247 4 L HN 0.583 nan 8.230 nan 0.000 0.421 5 Q N 3.357 123.161 119.800 0.007 0.000 2.309 5 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 5 Q C -1.282 174.735 176.000 0.028 0.000 1.023 5 Q CA -0.573 55.240 55.803 0.016 0.000 0.758 5 Q CB 2.818 31.555 28.738 -0.002 0.000 1.247 5 Q HN 0.535 nan 8.270 nan 0.000 0.455 6 Q N 0.851 120.687 119.800 0.060 0.000 2.214 6 Q HA 0.406 4.746 4.340 -0.000 0.000 0.251 6 Q C -0.117 175.935 176.000 0.087 0.000 0.936 6 Q CA -0.577 55.282 55.803 0.093 0.000 0.894 6 Q CB 1.600 30.418 28.738 0.134 0.000 1.252 6 Q HN 0.654 nan 8.270 nan 0.000 0.448 7 S N 0.276 116.040 115.700 0.106 0.000 2.572 7 S HA 0.231 4.701 4.470 -0.000 0.000 0.267 7 S C 0.596 175.246 174.600 0.083 0.000 1.361 7 S CA -0.524 57.730 58.200 0.090 0.000 1.009 7 S CB 0.253 63.515 63.200 0.104 0.000 0.888 7 S HN 0.720 nan 8.310 nan 0.000 0.553 8 G N -0.295 108.543 108.800 0.064 0.000 2.634 8 G HA2 0.480 4.440 3.960 -0.000 0.000 0.255 8 G HA3 0.480 4.440 3.960 -0.000 0.000 0.255 8 G C 0.178 175.112 174.900 0.057 0.000 1.205 8 G CA -0.503 44.629 45.100 0.053 0.000 0.884 8 G HN 1.230 nan 8.290 nan 0.000 0.549 9 A N 0.126 122.973 122.820 0.046 0.000 2.566 9 A HA 0.374 4.694 4.320 -0.000 0.000 0.245 9 A C 0.394 178.009 177.584 0.052 0.000 1.056 9 A CA 0.523 52.588 52.037 0.047 0.000 0.757 9 A CB 0.048 19.064 19.000 0.027 0.000 0.979 9 A HN 0.668 nan 8.150 nan 0.000 0.508 10 E N 1.492 121.733 120.200 0.068 0.000 2.183 10 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 10 E C -1.209 175.441 176.600 0.083 0.000 0.919 10 E CA -0.434 56.006 56.400 0.067 0.000 0.781 10 E CB 1.361 31.098 29.700 0.061 0.000 1.140 10 E HN 0.590 nan 8.360 nan 0.000 0.402 11 L N 6.417 127.691 121.223 0.084 0.000 2.356 11 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 11 L C -1.133 175.803 176.870 0.109 0.000 1.029 11 L CA -0.723 54.187 54.840 0.117 0.000 0.897 11 L CB 0.717 42.850 42.059 0.124 0.000 1.256 11 L HN 0.481 nan 8.230 nan 0.000 0.444 12 V N 1.029 121.004 119.914 0.102 0.000 2.919 12 V HA 0.693 4.813 4.120 -0.000 0.000 0.316 12 V C -0.169 175.967 176.094 0.071 0.000 1.077 12 V CA -1.060 61.284 62.300 0.074 0.000 0.977 12 V CB 1.752 33.605 31.823 0.051 0.000 1.039 12 V HN 0.508 nan 8.190 nan 0.000 0.441 13 R N 1.868 122.396 120.500 0.046 0.000 2.490 13 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 13 R C -2.589 173.723 176.300 0.020 0.000 1.069 13 R CA -2.542 53.574 56.100 0.027 0.000 1.080 13 R CB -0.319 29.990 30.300 0.016 0.000 1.030 13 R HN 0.572 nan 8.270 nan 0.000 0.491 14 P HA 0.020 nan 4.420 nan 0.000 0.265 14 P C 0.652 177.953 177.300 0.003 0.000 1.187 14 P CA 0.752 63.857 63.100 0.008 0.000 0.766 14 P CB 0.425 32.125 31.700 -0.000 0.000 0.820 15 G N 0.694 109.495 108.800 0.002 0.000 2.184 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.264 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.264 15 G C 0.480 175.376 174.900 -0.006 0.000 0.975 15 G CA 0.213 45.310 45.100 -0.004 0.000 0.642 15 G HN 0.861 nan 8.290 nan 0.000 0.536 16 A N -0.642 122.177 122.820 -0.002 0.000 2.336 16 A HA 0.914 5.234 4.320 -0.000 0.000 0.291 16 A C 0.591 178.167 177.584 -0.013 0.000 1.266 16 A CA 0.647 52.680 52.037 -0.006 0.000 0.891 16 A CB 0.939 19.940 19.000 0.001 0.000 1.366 16 A HN 0.978 nan 8.150 nan 0.000 0.507 17 S N -1.517 114.171 115.700 -0.020 0.000 2.536 17 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 17 S C -0.728 173.849 174.600 -0.037 0.000 1.083 17 S CA -0.218 57.962 58.200 -0.035 0.000 0.995 17 S CB 1.543 64.718 63.200 -0.041 0.000 1.058 17 S HN 1.495 nan 8.310 nan 0.000 0.488 18 V N 0.618 120.496 119.914 -0.060 0.000 2.876 18 V HA 0.762 4.882 4.120 -0.000 0.000 0.312 18 V C -1.025 175.010 176.094 -0.098 0.000 1.085 18 V CA -1.053 61.208 62.300 -0.065 0.000 0.945 18 V CB 1.742 33.526 31.823 -0.064 0.000 1.017 18 V HN 0.756 nan 8.190 nan 0.000 0.428 19 K N 3.814 124.173 120.400 -0.067 0.000 2.389 19 K HA 0.684 5.004 4.320 -0.000 0.000 0.261 19 K C -1.117 175.479 176.600 -0.008 0.000 1.014 19 K CA -0.470 55.783 56.287 -0.056 0.000 0.920 19 K CB 0.972 33.450 32.500 -0.035 0.000 1.149 19 K HN 0.859 nan 8.250 nan 0.000 0.444 20 L N 2.990 124.166 121.223 -0.077 0.000 2.334 20 L HA 0.434 4.774 4.340 -0.000 0.000 0.277 20 L C 0.107 177.060 176.870 0.138 0.000 1.075 20 L CA -0.675 54.166 54.840 0.003 0.000 0.804 20 L CB 1.686 43.692 42.059 -0.087 0.000 1.174 20 L HN 0.696 nan 8.230 nan 0.000 0.438 21 S N 0.814 116.639 115.700 0.209 0.000 2.537 21 S HA 0.584 5.054 4.470 -0.000 0.000 0.301 21 S C -0.724 173.974 174.600 0.164 0.000 1.092 21 S CA -0.820 57.449 58.200 0.116 0.000 1.048 21 S CB 1.866 65.091 63.200 0.043 0.000 1.053 21 S HN 0.719 nan 8.310 nan 0.000 0.501 22 c N 3.504 122.131 118.600 0.044 0.000 2.660 22 c HA 0.636 5.206 4.570 -0.000 0.000 0.336 22 c C -0.487 173.555 174.090 -0.081 0.000 1.058 22 c CA -0.637 55.698 56.329 0.010 0.000 1.368 22 c CB -0.415 42.059 42.510 -0.060 0.000 1.884 22 c HN 1.122 nan 8.230 nan 0.000 0.454 23 K N 4.590 124.937 120.400 -0.088 0.000 2.349 23 K HA 0.615 4.935 4.320 -0.000 0.000 0.289 23 K C 0.117 176.673 176.600 -0.073 0.000 1.064 23 K CA 0.250 56.463 56.287 -0.123 0.000 0.947 23 K CB 0.690 33.133 32.500 -0.095 0.000 1.007 23 K HN 0.833 nan 8.250 nan 0.000 0.478 24 A N 5.718 128.477 122.820 -0.102 0.000 2.301 24 A HA 0.576 4.896 4.320 -0.000 0.000 0.298 24 A C -0.899 176.607 177.584 -0.129 0.000 1.185 24 A CA -0.711 51.331 52.037 0.008 0.000 0.830 24 A CB 0.210 19.345 19.000 0.224 0.000 1.112 24 A HN 0.754 nan 8.150 nan 0.000 0.508 25 L N 1.486 122.686 121.223 -0.038 0.000 2.401 25 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 25 L C 1.020 177.904 176.870 0.023 0.000 0.991 25 L CA -0.153 54.652 54.840 -0.058 0.000 0.818 25 L CB 2.139 44.171 42.059 -0.045 0.000 1.321 25 L HN 1.208 nan 8.230 nan 0.000 0.413 26 G N 2.043 110.835 108.800 -0.013 0.000 2.176 26 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 26 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 26 G C -0.580 174.419 174.900 0.165 0.000 1.024 26 G CA 0.855 45.983 45.100 0.046 0.000 0.755 26 G HN 0.960 nan 8.290 nan 0.000 0.507 27 Y N -3.170 117.144 120.300 0.023 0.000 2.741 27 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 27 Y C -0.452 175.525 175.900 0.129 0.000 1.226 27 Y CA -2.319 55.819 58.100 0.063 0.000 1.072 27 Y CB 0.608 39.083 38.460 0.025 0.000 1.331 27 Y HN 0.131 nan 8.280 nan 0.000 0.453 28 I N 3.828 124.524 120.570 0.210 0.000 2.389 28 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 28 I C 0.798 176.983 176.117 0.113 0.000 1.117 28 I CA 0.191 61.572 61.300 0.135 0.000 1.317 28 I CB 0.133 38.250 38.000 0.196 0.000 1.431 28 I HN 0.752 nan 8.210 nan 0.000 0.521 29 F N 5.090 124.886 119.950 -0.255 0.000 2.192 29 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 29 F C 2.110 177.928 175.800 0.029 0.000 1.079 29 F CA 1.740 59.605 58.000 -0.225 0.000 1.303 29 F CB -0.058 38.812 39.000 -0.216 0.000 1.024 29 F HN 0.377 nan 8.300 nan 0.000 0.494 30 T N -0.368 114.183 114.554 -0.005 0.000 3.169 30 T HA -0.024 4.326 4.350 -0.000 0.000 0.250 30 T C 0.908 175.607 174.700 -0.002 0.000 1.111 30 T CA 0.646 62.715 62.100 -0.052 0.000 1.010 30 T CB -0.235 68.684 68.868 0.086 0.000 0.984 30 T HN 0.248 nan 8.240 nan 0.000 0.537 31 D N -0.128 120.272 120.400 0.000 0.000 2.379 31 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 31 D C -0.459 175.567 176.300 -0.458 0.000 1.065 31 D CA 0.261 54.175 54.000 -0.144 0.000 0.848 31 D CB 0.564 41.256 40.800 -0.181 0.000 0.949 31 D HN 0.390 nan 8.370 nan 0.000 0.509 32 Y N 1.038 121.207 120.300 -0.220 0.000 2.425 32 Y HA 0.275 4.825 4.550 -0.000 0.000 0.344 32 Y C 0.425 176.072 175.900 -0.423 0.000 0.969 32 Y CA -1.045 56.903 58.100 -0.253 0.000 1.052 32 Y CB 1.375 39.787 38.460 -0.080 0.000 1.215 32 Y HN -0.327 nan 8.280 nan 0.000 0.451 33 E N 2.823 122.893 120.200 -0.216 0.000 2.413 33 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 33 E C -0.895 175.686 176.600 -0.032 0.000 1.015 33 E CA 0.202 56.511 56.400 -0.152 0.000 0.916 33 E CB 0.785 30.528 29.700 0.072 0.000 0.947 33 E HN 0.424 nan 8.360 nan 0.000 0.440 34 I N 3.213 123.723 120.570 -0.101 0.000 2.362 34 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 34 I C -0.677 175.357 176.117 -0.139 0.000 0.994 34 I CA -0.568 60.679 61.300 -0.087 0.000 1.158 34 I CB 0.728 38.685 38.000 -0.073 0.000 1.315 34 I HN 0.505 nan 8.210 nan 0.000 0.451 35 H N 4.211 123.172 119.070 -0.183 0.000 2.529 35 H HA 0.385 4.941 4.556 -0.000 0.000 0.348 35 H C -1.402 173.801 175.328 -0.209 0.000 1.152 35 H CA -0.353 55.679 56.048 -0.027 0.000 1.202 35 H CB 1.168 31.028 29.762 0.164 0.000 1.562 35 H HN 0.406 nan 8.280 nan 0.000 0.515 36 W N 2.087 123.459 121.300 0.120 0.000 2.478 36 W HA 0.585 5.245 4.660 -0.000 0.000 0.318 36 W C -0.842 175.737 176.519 0.100 0.000 1.062 36 W CA -0.471 56.916 57.345 0.071 0.000 1.210 36 W CB 1.277 30.717 29.460 -0.033 0.000 1.325 36 W HN 0.219 nan 8.180 nan 0.000 0.496 37 V N 3.088 123.252 119.914 0.417 0.000 2.876 37 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 37 V C -0.590 175.723 176.094 0.365 0.000 1.085 37 V CA -1.548 60.985 62.300 0.389 0.000 0.945 37 V CB 1.992 34.124 31.823 0.515 0.000 1.017 37 V HN 0.417 nan 8.190 nan 0.000 0.428 38 K N 3.141 123.666 120.400 0.209 0.000 2.270 38 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 38 K C -0.932 175.712 176.600 0.073 0.000 0.936 38 K CA -0.552 55.745 56.287 0.017 0.000 0.809 38 K CB 2.022 34.503 32.500 -0.032 0.000 1.131 38 K HN 0.749 nan 8.250 nan 0.000 0.427 39 Q N 2.669 122.454 119.800 -0.026 0.000 2.304 39 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 39 Q C -1.676 174.330 176.000 0.009 0.000 1.035 39 Q CA -0.620 55.223 55.803 0.066 0.000 0.781 39 Q CB 2.023 30.865 28.738 0.174 0.000 1.261 39 Q HN 0.864 nan 8.270 nan 0.000 0.444 40 T N 0.827 115.425 114.554 0.073 0.000 2.909 40 T HA 0.446 4.796 4.350 -0.000 0.000 0.299 40 T C -2.352 172.397 174.700 0.081 0.000 1.073 40 T CA -1.658 60.488 62.100 0.077 0.000 0.999 40 T CB 1.518 70.468 68.868 0.137 0.000 1.098 40 T HN 0.317 nan 8.240 nan 0.000 0.477 41 P HA -0.113 nan 4.420 nan 0.000 0.216 41 P C 1.740 179.051 177.300 0.019 0.000 1.153 41 P CA 0.613 63.738 63.100 0.041 0.000 0.858 41 P CB -0.136 31.588 31.700 0.039 0.000 0.789 42 V N -0.245 119.672 119.914 0.006 0.000 2.220 42 V HA -0.274 3.846 4.120 -0.000 0.000 0.242 42 V C 2.134 178.126 176.094 -0.171 0.000 1.041 42 V CA 2.255 64.486 62.300 -0.114 0.000 0.990 42 V CB -1.673 30.042 31.823 -0.181 0.000 0.634 42 V HN 0.171 nan 8.190 nan 0.000 0.452 43 H N -0.141 118.966 119.070 0.062 0.000 2.547 43 H HA 0.377 4.933 4.556 -0.000 0.000 0.272 43 H C 1.314 176.691 175.328 0.081 0.000 0.989 43 H CA 0.661 56.754 56.048 0.076 0.000 1.214 43 H CB -0.233 29.588 29.762 0.099 0.000 1.389 43 H HN 0.671 nan 8.280 nan 0.000 0.577 44 G N 0.362 109.255 108.800 0.155 0.000 2.498 44 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.245 44 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.245 44 G C -0.978 174.015 174.900 0.156 0.000 1.204 44 G CA -0.487 44.688 45.100 0.126 0.000 0.933 44 G HN 0.102 nan 8.290 nan 0.000 0.574 45 L N 2.438 123.752 121.223 0.152 0.000 2.282 45 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 45 L C 0.439 177.444 176.870 0.224 0.000 1.033 45 L CA -0.238 54.712 54.840 0.183 0.000 0.807 45 L CB 0.699 42.854 42.059 0.160 0.000 1.209 45 L HN 0.779 nan 8.230 nan 0.000 0.423 46 E N 2.600 122.952 120.200 0.252 0.000 2.314 46 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 46 E C -1.546 175.239 176.600 0.308 0.000 0.884 46 E CA -0.896 55.680 56.400 0.292 0.000 0.753 46 E CB 1.751 31.638 29.700 0.312 0.000 1.213 46 E HN 0.397 nan 8.360 nan 0.000 0.432 47 W N 3.995 125.384 121.300 0.148 0.000 2.266 47 W HA 0.286 4.946 4.660 -0.000 0.000 0.317 47 W C -0.191 176.353 176.519 0.042 0.000 1.310 47 W CA -0.223 57.194 57.345 0.119 0.000 1.207 47 W CB 0.474 30.013 29.460 0.132 0.000 1.199 47 W HN 0.693 nan 8.180 nan 0.000 0.544 48 I N 4.257 124.442 120.570 -0.641 0.000 2.512 48 I HA 0.369 4.539 4.170 -0.000 0.000 0.247 48 I C 1.461 176.937 176.117 -1.068 0.000 1.094 48 I CA 1.043 61.821 61.300 -0.870 0.000 1.427 48 I CB -0.443 37.117 38.000 -0.732 0.000 1.149 48 I HN 0.578 nan 8.210 nan 0.000 0.438 49 G N -0.793 107.262 108.800 -1.242 0.000 2.341 49 G HA2 0.528 4.488 3.960 -0.000 0.000 0.299 49 G HA3 0.528 4.488 3.960 -0.000 0.000 0.299 49 G C -1.512 173.220 174.900 -0.279 0.000 1.274 49 G CA -0.008 44.440 45.100 -1.087 0.000 0.853 49 G HN 0.359 nan 8.290 nan 0.000 0.493 50 G N -1.142 107.517 108.800 -0.234 0.000 2.720 50 G HA2 0.664 4.624 3.960 -0.000 0.000 0.295 50 G HA3 0.664 4.624 3.960 -0.000 0.000 0.295 50 G C -1.701 173.028 174.900 -0.285 0.000 1.437 50 G CA -0.424 44.449 45.100 -0.379 0.000 0.886 50 G HN 0.979 nan 8.290 nan 0.000 0.509 51 I N 0.002 120.461 120.570 -0.186 0.000 2.693 51 I HA 0.544 4.714 4.170 -0.000 0.000 0.303 51 I C -0.969 175.104 176.117 -0.074 0.000 1.025 51 I CA -1.229 60.025 61.300 -0.077 0.000 1.086 51 I CB 2.331 40.344 38.000 0.022 0.000 1.268 51 I HN 0.575 nan 8.210 nan 0.000 0.440 52 H N 7.812 126.834 119.070 -0.080 0.000 2.661 52 H HA 0.411 4.967 4.556 -0.000 0.000 0.290 52 H C -2.289 172.981 175.328 -0.096 0.000 1.082 52 H CA -2.528 53.468 56.048 -0.087 0.000 1.234 52 H CB 1.436 31.162 29.762 -0.059 0.000 1.387 52 H HN 0.329 nan 8.280 nan 0.000 0.476 53 P HA -0.060 nan 4.420 nan 0.000 0.222 53 P C 1.391 178.765 177.300 0.123 0.000 1.147 53 P CA 1.053 64.126 63.100 -0.046 0.000 0.790 53 P CB 0.276 31.647 31.700 -0.549 0.000 0.780 54 G N 0.922 109.935 108.800 0.357 0.000 2.679 54 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 54 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 54 G C 1.730 176.653 174.900 0.038 0.000 1.315 54 G CA 1.603 46.825 45.100 0.203 0.000 0.836 54 G HN 0.393 nan 8.290 nan 0.000 0.580 55 S N -1.253 114.336 115.700 -0.185 0.000 2.474 55 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 55 S C 1.537 176.115 174.600 -0.036 0.000 0.997 55 S CA 1.460 59.562 58.200 -0.164 0.000 0.949 55 S CB -0.067 62.941 63.200 -0.320 0.000 0.766 55 S HN 0.737 nan 8.310 nan 0.000 0.517 56 S N -0.703 115.023 115.700 0.044 0.000 2.765 56 S HA -0.109 4.361 4.470 -0.000 0.000 0.266 56 S C 0.661 175.295 174.600 0.056 0.000 1.302 56 S CA 0.566 58.805 58.200 0.065 0.000 1.274 56 S CB -2.026 61.205 63.200 0.052 0.000 1.559 56 S HN 1.227 nan 8.310 nan 0.000 0.658 57 G N 1.774 110.598 108.800 0.041 0.000 2.441 57 G HA2 0.460 4.420 3.960 -0.000 0.000 0.243 57 G HA3 0.460 4.420 3.960 -0.000 0.000 0.243 57 G C 0.052 174.979 174.900 0.046 0.000 1.281 57 G CA 0.766 45.890 45.100 0.039 0.000 0.854 57 G HN 0.800 nan 8.290 nan 0.000 0.560 58 T N -1.592 112.979 114.554 0.029 0.000 2.916 58 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 58 T C -0.410 174.272 174.700 -0.030 0.000 1.064 58 T CA -0.371 61.700 62.100 -0.049 0.000 1.011 58 T CB 2.307 71.131 68.868 -0.074 0.000 1.152 58 T HN 1.579 nan 8.240 nan 0.000 0.510 59 A N 0.855 123.599 122.820 -0.127 0.000 2.520 59 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 59 A C -2.029 175.448 177.584 -0.178 0.000 1.051 59 A CA -0.933 51.136 52.037 0.052 0.000 0.690 59 A CB 1.167 20.319 19.000 0.253 0.000 1.281 59 A HN 0.811 nan 8.150 nan 0.000 0.402 60 Y N 0.737 121.075 120.300 0.064 0.000 2.545 60 Y HA 0.450 5.000 4.550 -0.000 0.000 0.348 60 Y C 0.385 176.200 175.900 -0.142 0.000 1.002 60 Y CA -0.839 57.155 58.100 -0.176 0.000 1.039 60 Y CB 1.793 40.211 38.460 -0.069 0.000 1.271 60 Y HN 0.746 nan 8.280 nan 0.000 0.467 61 N N 1.496 120.090 118.700 -0.178 0.000 2.513 61 N HA -0.024 4.716 4.740 -0.000 0.000 0.268 61 N C 0.759 176.401 175.510 0.219 0.000 1.180 61 N CA 0.329 53.474 53.050 0.159 0.000 0.948 61 N CB 1.400 40.006 38.487 0.198 0.000 1.083 61 N HN 0.725 nan 8.380 nan 0.000 0.455 62 Q N 2.499 122.416 119.800 0.196 0.000 2.181 62 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 62 Q C 1.386 177.411 176.000 0.042 0.000 0.980 62 Q CA 1.546 57.415 55.803 0.110 0.000 0.862 62 Q CB -0.089 28.704 28.738 0.092 0.000 0.905 62 Q HN 0.697 nan 8.270 nan 0.000 0.429 63 K N -1.327 119.088 120.400 0.027 0.000 2.362 63 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 63 K C 0.464 176.844 176.600 -0.367 0.000 1.046 63 K CA 0.905 57.082 56.287 -0.182 0.000 0.952 63 K CB 0.059 32.424 32.500 -0.225 0.000 0.753 63 K HN 0.176 nan 8.250 nan 0.000 0.466 64 F N 0.422 120.358 119.950 -0.022 0.000 2.706 64 F HA 0.262 4.790 4.527 -0.000 0.000 0.308 64 F C 0.292 176.022 175.800 -0.117 0.000 1.095 64 F CA -0.484 57.489 58.000 -0.044 0.000 1.244 64 F CB 0.450 39.439 39.000 -0.018 0.000 1.063 64 F HN -0.264 nan 8.300 nan 0.000 0.582 65 K N 0.980 121.375 120.400 -0.008 0.000 2.395 65 K HA 0.311 4.631 4.320 -0.000 0.000 0.283 65 K C 0.998 177.497 176.600 -0.169 0.000 1.068 65 K CA 1.125 57.291 56.287 -0.201 0.000 1.039 65 K CB -0.184 32.234 32.500 -0.137 0.000 0.924 65 K HN 0.452 nan 8.250 nan 0.000 0.468 66 G N 3.474 112.146 108.800 -0.214 0.000 2.316 66 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 66 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 66 G C 0.820 175.651 174.900 -0.116 0.000 0.999 66 G CA 0.243 45.254 45.100 -0.150 0.000 0.649 66 G HN 0.623 nan 8.290 nan 0.000 0.489 67 K N 0.498 120.843 120.400 -0.092 0.000 2.287 67 K HA 0.669 4.989 4.320 -0.000 0.000 0.199 67 K C 1.123 177.705 176.600 -0.030 0.000 1.061 67 K CA 0.941 57.203 56.287 -0.041 0.000 0.976 67 K CB 0.341 32.839 32.500 -0.002 0.000 0.898 67 K HN 0.606 nan 8.250 nan 0.000 0.492 68 A N 1.134 123.944 122.820 -0.017 0.000 2.304 68 A HA 0.485 4.805 4.320 -0.000 0.000 0.323 68 A C -0.960 176.620 177.584 -0.006 0.000 1.195 68 A CA -0.446 51.589 52.037 -0.004 0.000 0.826 68 A CB 1.375 20.422 19.000 0.077 0.000 1.184 68 A HN 0.157 nan 8.150 nan 0.000 0.496 69 T N 3.381 117.927 114.554 -0.014 0.000 2.809 69 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 69 T C -0.477 174.252 174.700 0.049 0.000 0.992 69 T CA -0.148 61.983 62.100 0.052 0.000 0.957 69 T CB 0.557 69.416 68.868 -0.014 0.000 0.942 69 T HN 0.466 nan 8.240 nan 0.000 0.439 70 L N 4.148 125.469 121.223 0.163 0.000 2.296 70 L HA 0.699 5.039 4.340 -0.000 0.000 0.286 70 L C 0.637 177.571 176.870 0.106 0.000 1.023 70 L CA -0.723 54.143 54.840 0.043 0.000 0.812 70 L CB 1.407 43.435 42.059 -0.052 0.000 1.223 70 L HN 0.748 nan 8.230 nan 0.000 0.421 71 T N 0.027 114.679 114.554 0.163 0.000 2.896 71 T HA 0.881 5.231 4.350 -0.000 0.000 0.297 71 T C -0.776 174.135 174.700 0.352 0.000 1.108 71 T CA -0.824 61.407 62.100 0.217 0.000 1.004 71 T CB 2.406 71.371 68.868 0.162 0.000 1.159 71 T HN 0.664 nan 8.240 nan 0.000 0.499 72 A N 0.969 123.986 122.820 0.327 0.000 2.414 72 A HA 0.725 5.045 4.320 -0.000 0.000 0.306 72 A C -1.439 176.364 177.584 0.364 0.000 1.054 72 A CA -0.720 51.550 52.037 0.387 0.000 0.724 72 A CB 1.800 21.010 19.000 0.351 0.000 1.267 72 A HN 0.880 nan 8.150 nan 0.000 0.418 73 D N 1.442 122.055 120.400 0.355 0.000 2.461 73 D HA 0.369 5.009 4.640 -0.000 0.000 0.240 73 D C 0.753 177.129 176.300 0.127 0.000 1.094 73 D CA -0.296 53.852 54.000 0.245 0.000 0.868 73 D CB 1.044 42.021 40.800 0.295 0.000 1.062 73 D HN 0.441 nan 8.370 nan 0.000 0.530 74 K N 0.815 121.324 120.400 0.181 0.000 2.103 74 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 74 K C 1.710 178.316 176.600 0.010 0.000 1.048 74 K CA 1.162 57.543 56.287 0.157 0.000 0.930 74 K CB 0.139 32.747 32.500 0.180 0.000 0.716 74 K HN 0.251 nan 8.250 nan 0.000 0.444 75 S N 0.417 116.125 115.700 0.013 0.000 2.402 75 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 75 S C 1.811 176.371 174.600 -0.067 0.000 1.021 75 S CA 1.547 59.738 58.200 -0.015 0.000 0.974 75 S CB -0.043 63.161 63.200 0.007 0.000 0.800 75 S HN 0.438 nan 8.310 nan 0.000 0.484 76 S N 0.371 116.014 115.700 -0.095 0.000 2.539 76 S HA 0.127 4.597 4.470 -0.000 0.000 0.221 76 S C 0.767 175.174 174.600 -0.320 0.000 0.987 76 S CA 0.586 58.703 58.200 -0.139 0.000 0.929 76 S CB -0.336 62.834 63.200 -0.049 0.000 0.832 76 S HN 0.602 nan 8.310 nan 0.000 0.492 77 T N -0.490 113.733 114.554 -0.553 0.000 3.795 77 T HA -0.185 4.165 4.350 -0.000 0.000 0.370 77 T C -0.127 173.930 174.700 -1.072 0.000 0.761 77 T CA 1.159 62.494 62.100 -1.274 0.000 1.923 77 T CB -2.872 65.469 68.868 -0.878 0.000 1.795 77 T HN 0.512 nan 8.240 nan 0.000 0.762 78 T N 1.372 115.509 114.554 -0.695 0.000 2.841 78 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 78 T C 0.178 174.682 174.700 -0.326 0.000 0.991 78 T CA -0.130 61.694 62.100 -0.460 0.000 0.966 78 T CB 1.768 70.354 68.868 -0.469 0.000 0.962 78 T HN 0.954 nan 8.240 nan 0.000 0.438 79 A N 3.090 125.817 122.820 -0.154 0.000 2.306 79 A HA 0.881 5.201 4.320 -0.000 0.000 0.314 79 A C -1.009 176.517 177.584 -0.096 0.000 1.164 79 A CA -0.550 51.547 52.037 0.100 0.000 0.822 79 A CB 0.300 19.502 19.000 0.336 0.000 1.130 79 A HN 0.707 nan 8.150 nan 0.000 0.496 80 F N 0.711 120.827 119.950 0.276 0.000 2.546 80 F HA 0.658 5.185 4.527 -0.000 0.000 0.320 80 F C 0.165 175.826 175.800 -0.233 0.000 1.076 80 F CA -0.616 57.433 58.000 0.082 0.000 0.928 80 F CB 2.281 41.285 39.000 0.006 0.000 1.189 80 F HN 0.557 nan 8.300 nan 0.000 0.465 81 M N 2.798 122.148 119.600 -0.417 0.000 2.142 81 M HA 0.419 4.899 4.480 -0.000 0.000 0.299 81 M C -1.565 174.489 176.300 -0.411 0.000 0.960 81 M CA -0.224 54.624 55.300 -0.753 0.000 0.920 81 M CB 1.594 33.161 32.600 -1.722 0.000 1.541 81 M HN 0.662 nan 8.290 nan 0.000 0.429 82 E N 3.666 123.714 120.200 -0.253 0.000 2.191 82 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 82 E C -1.719 174.774 176.600 -0.179 0.000 0.972 82 E CA -0.744 55.548 56.400 -0.181 0.000 0.804 82 E CB 1.822 31.452 29.700 -0.116 0.000 1.110 82 E HN 0.584 nan 8.360 nan 0.000 0.394 83 L N 3.044 124.166 121.223 -0.168 0.000 2.343 83 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 83 L C -0.239 176.583 176.870 -0.080 0.000 0.996 83 L CA -0.368 54.394 54.840 -0.129 0.000 0.831 83 L CB 1.387 43.336 42.059 -0.185 0.000 1.232 83 L HN 0.457 nan 8.230 nan 0.000 0.413 84 S N 0.679 116.346 115.700 -0.055 0.000 2.621 84 S HA 0.751 5.221 4.470 -0.000 0.000 0.302 84 S C -0.001 174.583 174.600 -0.028 0.000 1.093 84 S CA -0.532 57.642 58.200 -0.043 0.000 1.017 84 S CB 1.496 64.668 63.200 -0.047 0.000 1.077 84 S HN 0.547 nan 8.310 nan 0.000 0.517 85 S N 0.263 115.949 115.700 -0.023 0.000 3.625 85 S HA -0.118 4.352 4.470 -0.000 0.000 0.426 85 S C -0.136 174.462 174.600 -0.005 0.000 0.884 85 S CA 0.112 58.303 58.200 -0.016 0.000 1.322 85 S CB -2.040 61.148 63.200 -0.021 0.000 0.905 85 S HN 0.671 nan 8.310 nan 0.000 0.586 86 L N 1.670 122.895 121.223 0.003 0.000 2.371 86 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 86 L C 1.122 178.006 176.870 0.024 0.000 1.124 86 L CA 0.066 54.919 54.840 0.021 0.000 0.816 86 L CB 0.971 43.047 42.059 0.029 0.000 1.129 86 L HN 0.603 nan 8.230 nan 0.000 0.448 87 T N -2.707 111.869 114.554 0.037 0.000 2.858 87 T HA 0.236 4.586 4.350 -0.000 0.000 0.285 87 T C 0.989 175.722 174.700 0.054 0.000 1.052 87 T CA -0.052 62.068 62.100 0.034 0.000 1.009 87 T CB 1.436 70.317 68.868 0.022 0.000 1.241 87 T HN 0.567 nan 8.240 nan 0.000 0.542 88 S N -0.400 115.329 115.700 0.047 0.000 2.469 88 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 88 S C 1.357 176.006 174.600 0.080 0.000 0.998 88 S CA 0.783 59.020 58.200 0.061 0.000 0.957 88 S CB -0.683 62.541 63.200 0.039 0.000 0.764 88 S HN 0.702 nan 8.310 nan 0.000 0.514 89 E N 1.298 121.544 120.200 0.077 0.000 2.285 89 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 89 E C 0.687 177.362 176.600 0.124 0.000 0.997 89 E CA 0.731 57.186 56.400 0.092 0.000 0.845 89 E CB -0.224 29.513 29.700 0.063 0.000 0.782 89 E HN 0.670 nan 8.360 nan 0.000 0.491 90 D N 0.737 121.223 120.400 0.143 0.000 2.349 90 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 90 D C 0.070 176.523 176.300 0.255 0.000 1.029 90 D CA 0.248 54.385 54.000 0.229 0.000 0.879 90 D CB 0.155 41.074 40.800 0.198 0.000 0.906 90 D HN -0.156 nan 8.370 nan 0.000 0.528 91 S N 0.549 116.354 115.700 0.174 0.000 2.465 91 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 91 S C 0.246 174.902 174.600 0.094 0.000 1.232 91 S CA -0.320 57.974 58.200 0.156 0.000 1.066 91 S CB 0.862 64.141 63.200 0.133 0.000 0.929 91 S HN 0.350 nan 8.310 nan 0.000 0.494 92 A N 3.497 126.340 122.820 0.040 0.000 2.438 92 A HA 0.656 4.976 4.320 -0.000 0.000 0.301 92 A C -1.423 176.023 177.584 -0.230 0.000 1.101 92 A CA -0.668 51.276 52.037 -0.156 0.000 0.621 92 A CB 0.623 19.399 19.000 -0.373 0.000 1.350 92 A HN 0.491 nan 8.150 nan 0.000 0.496 93 V N 0.877 120.598 119.914 -0.322 0.000 2.407 93 V HA 0.476 4.596 4.120 -0.000 0.000 0.278 93 V C -1.228 174.528 176.094 -0.563 0.000 1.037 93 V CA -0.061 62.028 62.300 -0.351 0.000 0.900 93 V CB 0.643 32.272 31.823 -0.324 0.000 0.983 93 V HN 0.632 nan 8.190 nan 0.000 0.459 94 Y N 4.126 124.323 120.300 -0.172 0.000 2.341 94 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 94 Y C -0.445 175.395 175.900 -0.101 0.000 1.014 94 Y CA -0.550 57.532 58.100 -0.031 0.000 1.111 94 Y CB 1.399 39.938 38.460 0.133 0.000 1.194 94 Y HN 0.517 nan 8.280 nan 0.000 0.462 95 Y N 1.729 122.269 120.300 0.400 0.000 2.393 95 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 95 Y C 0.044 175.965 175.900 0.035 0.000 0.988 95 Y CA -1.692 56.581 58.100 0.288 0.000 1.078 95 Y CB 1.319 40.051 38.460 0.453 0.000 1.203 95 Y HN 0.715 nan 8.280 nan 0.000 0.453 96 c N 0.414 118.947 118.600 -0.110 0.000 2.366 96 c HA 0.929 5.499 4.570 -0.000 0.000 0.345 96 c C 0.139 173.999 174.090 -0.384 0.000 1.209 96 c CA -0.592 55.319 56.329 -0.698 0.000 2.050 96 c CB 0.895 42.700 42.510 -1.175 0.000 2.359 96 c HN 0.912 nan 8.230 nan 0.000 0.527 97 T N 0.510 114.765 114.554 -0.499 0.000 2.900 97 T HA 0.475 4.825 4.350 -0.000 0.000 0.303 97 T C 0.223 174.653 174.700 -0.450 0.000 1.142 97 T CA -0.511 61.190 62.100 -0.663 0.000 1.007 97 T CB 1.533 69.555 68.868 -1.410 0.000 1.156 97 T HN 0.883 nan 8.240 nan 0.000 0.490 98 R N 1.017 121.255 120.500 -0.437 0.000 2.362 98 R HA 0.308 4.648 4.340 -0.000 0.000 0.227 98 R C 0.923 176.996 176.300 -0.379 0.000 0.905 98 R CA 0.309 56.215 56.100 -0.323 0.000 1.067 98 R CB -0.108 29.977 30.300 -0.358 0.000 1.078 98 R HN 0.863 nan 8.270 nan 0.000 0.516 99 K N -1.251 118.835 120.400 -0.523 0.000 2.925 99 K HA -0.172 4.148 4.320 -0.000 0.000 0.386 99 K C 0.498 176.863 176.600 -0.392 0.000 0.550 99 K CA 1.667 57.669 56.287 -0.475 0.000 1.700 99 K CB -1.274 31.013 32.500 -0.356 0.000 0.970 99 K HN 0.311 nan 8.250 nan 0.000 0.445 100 D N -0.028 120.107 120.400 -0.441 0.000 2.490 100 D HA 0.001 4.641 4.640 -0.000 0.000 0.244 100 D C 0.444 176.533 176.300 -0.352 0.000 0.979 100 D CA 0.898 54.652 54.000 -0.409 0.000 0.924 100 D CB -0.323 40.136 40.800 -0.569 0.000 1.075 100 D HN 0.171 nan 8.370 nan 0.000 0.488 101 Y N -0.435 119.712 120.300 -0.255 0.000 2.301 101 Y HA 0.443 4.993 4.550 -0.000 0.000 0.325 101 Y C -0.251 175.499 175.900 -0.250 0.000 1.203 101 Y CA -1.284 56.711 58.100 -0.176 0.000 1.255 101 Y CB 0.600 38.927 38.460 -0.221 0.000 1.232 101 Y HN -0.088 nan 8.280 nan 0.000 0.501 102 W N 0.730 122.053 121.300 0.038 0.000 2.632 102 W HA 0.637 5.297 4.660 -0.000 0.000 0.328 102 W C 0.437 176.953 176.519 -0.005 0.000 1.044 102 W CA -1.053 56.267 57.345 -0.041 0.000 1.225 102 W CB 1.594 30.967 29.460 -0.144 0.000 1.396 102 W HN 0.744 nan 8.180 nan 0.000 0.499 103 G N 1.743 110.666 108.800 0.204 0.000 2.683 103 G HA2 0.102 4.062 3.960 -0.000 0.000 0.260 103 G HA3 0.102 4.062 3.960 -0.000 0.000 0.260 103 G C 0.755 175.837 174.900 0.303 0.000 1.238 103 G CA -0.310 44.901 45.100 0.185 0.000 0.934 103 G HN 0.560 nan 8.290 nan 0.000 0.534 104 Q N -0.272 119.671 119.800 0.238 0.000 2.432 104 Q HA 0.241 4.581 4.340 -0.000 0.000 0.205 104 Q C 0.818 177.029 176.000 0.351 0.000 0.945 104 Q CA 0.974 56.931 55.803 0.256 0.000 0.924 104 Q CB -0.154 28.669 28.738 0.142 0.000 1.016 104 Q HN 1.847 nan 8.270 nan 0.000 0.503 105 G N 0.747 109.729 108.800 0.304 0.000 2.895 105 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 105 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 105 G C -0.810 174.093 174.900 0.006 0.000 1.108 105 G CA -0.253 44.835 45.100 -0.021 0.000 0.761 105 G HN 0.225 nan 8.290 nan 0.000 0.611 106 T N 2.310 116.874 114.554 0.017 0.000 2.792 106 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 106 T C 0.140 174.887 174.700 0.078 0.000 0.990 106 T CA -0.595 61.553 62.100 0.080 0.000 0.960 106 T CB 1.897 70.860 68.868 0.158 0.000 0.939 106 T HN 0.929 nan 8.240 nan 0.000 0.439 107 L N 4.905 126.161 121.223 0.055 0.000 2.369 107 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 107 L C -0.700 176.243 176.870 0.122 0.000 1.108 107 L CA 0.003 54.880 54.840 0.062 0.000 0.852 107 L CB 0.232 42.312 42.059 0.035 0.000 1.169 107 L HN 0.478 nan 8.230 nan 0.000 0.452 108 V N 4.605 124.633 119.914 0.189 0.000 2.357 108 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 108 V C 0.189 176.390 176.094 0.179 0.000 1.018 108 V CA -0.521 61.899 62.300 0.199 0.000 0.841 108 V CB 1.561 33.552 31.823 0.281 0.000 0.991 108 V HN 0.783 nan 8.190 nan 0.000 0.437 109 T N 4.931 119.580 114.554 0.157 0.000 2.770 109 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 109 T C -0.157 174.650 174.700 0.178 0.000 0.997 109 T CA -0.217 61.990 62.100 0.180 0.000 0.949 109 T CB 1.098 70.090 68.868 0.207 0.000 0.941 109 T HN 0.344 nan 8.240 nan 0.000 0.457 110 V N 4.050 124.058 119.914 0.156 0.000 2.385 110 V HA 0.681 4.801 4.120 -0.000 0.000 0.269 110 V C 0.313 176.469 176.094 0.104 0.000 1.043 110 V CA -0.266 62.106 62.300 0.119 0.000 0.906 110 V CB 0.958 32.837 31.823 0.093 0.000 0.995 110 V HN 0.897 nan 8.190 nan 0.000 0.467 111 S N 3.687 119.439 115.700 0.087 0.000 2.588 111 S HA 0.738 5.208 4.470 -0.000 0.000 0.269 111 S C 0.379 174.944 174.600 -0.058 0.000 1.157 111 S CA 0.225 58.424 58.200 -0.002 0.000 0.824 111 S CB 2.092 65.281 63.200 -0.019 0.000 1.126 111 S HN 0.856 nan 8.310 nan 0.000 0.464 112 A N 1.553 124.291 122.820 -0.136 0.000 2.197 112 A HA 0.750 5.070 4.320 -0.000 0.000 0.210 112 A C 1.190 178.646 177.584 -0.214 0.000 1.180 112 A CA 0.645 52.608 52.037 -0.124 0.000 0.846 112 A CB -0.892 18.051 19.000 -0.095 0.000 0.884 112 A HN 1.652 nan 8.150 nan 0.000 0.487 113 A N 0.795 123.357 122.820 -0.430 0.000 2.624 113 A HA 0.225 4.545 4.320 -0.000 0.000 0.231 113 A C 0.487 177.850 177.584 -0.369 0.000 1.034 113 A CA 0.546 52.206 52.037 -0.628 0.000 0.754 113 A CB 0.030 18.108 19.000 -1.537 0.000 0.953 113 A HN 0.337 nan 8.150 nan 0.000 0.509 114 K N 1.048 121.341 120.400 -0.178 0.000 2.123 114 K HA 0.321 4.641 4.320 -0.000 0.000 0.259 114 K C -0.012 176.675 176.600 0.144 0.000 0.960 114 K CA -0.310 55.982 56.287 0.009 0.000 0.872 114 K CB 1.320 33.823 32.500 0.005 0.000 1.079 114 K HN 0.763 nan 8.250 nan 0.000 0.440 115 T N 1.885 116.584 114.554 0.241 0.000 2.866 115 T HA -0.012 4.338 4.350 -0.000 0.000 0.293 115 T C 0.273 175.119 174.700 0.243 0.000 1.005 115 T CA 0.733 63.026 62.100 0.320 0.000 1.162 115 T CB 0.093 69.101 68.868 0.234 0.000 0.968 115 T HN 0.601 nan 8.240 nan 0.000 0.530 116 T N 1.167 115.891 114.554 0.284 0.000 2.991 116 T HA 0.630 4.980 4.350 -0.000 0.000 0.303 116 T C -0.259 174.508 174.700 0.111 0.000 1.015 116 T CA -0.757 61.442 62.100 0.166 0.000 1.007 116 T CB 1.092 70.026 68.868 0.110 0.000 1.034 116 T HN 0.738 nan 8.240 nan 0.000 0.446 117 A N 6.336 129.196 122.820 0.067 0.000 2.498 117 A HA 0.604 4.924 4.320 -0.000 0.000 0.239 117 A C -1.998 175.543 177.584 -0.071 0.000 1.068 117 A CA -0.975 51.048 52.037 -0.024 0.000 0.766 117 A CB -0.395 18.623 19.000 0.029 0.000 1.003 117 A HN 0.784 nan 8.150 nan 0.000 0.497 118 P HA 0.216 nan 4.420 nan 0.000 0.274 118 P C -0.591 176.651 177.300 -0.097 0.000 1.237 118 P CA -0.205 62.854 63.100 -0.068 0.000 0.793 118 P CB 0.816 32.427 31.700 -0.149 0.000 0.977 119 S N 0.026 115.649 115.700 -0.129 0.000 2.475 119 S HA 0.439 4.909 4.470 -0.000 0.000 0.298 119 S C -0.130 174.169 174.600 -0.502 0.000 1.119 119 S CA -0.698 57.323 58.200 -0.298 0.000 1.085 119 S CB 1.103 64.113 63.200 -0.316 0.000 1.028 119 S HN 0.210 nan 8.310 nan 0.000 0.489 120 V N 3.702 123.287 119.914 -0.548 0.000 2.417 120 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 120 V C -1.451 174.316 176.094 -0.545 0.000 1.024 120 V CA -0.659 61.370 62.300 -0.451 0.000 0.861 120 V CB 0.510 32.193 31.823 -0.234 0.000 0.985 120 V HN 0.800 nan 8.190 nan 0.000 0.436 121 Y N 5.869 126.178 120.300 0.015 0.000 2.364 121 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 121 Y C -2.271 173.650 175.900 0.035 0.000 0.975 121 Y CA -3.425 54.691 58.100 0.026 0.000 1.089 121 Y CB 1.891 40.370 38.460 0.031 0.000 1.192 121 Y HN 0.419 nan 8.280 nan 0.000 0.454 122 P HA 0.196 nan 4.420 nan 0.000 0.282 122 P C -1.005 176.385 177.300 0.150 0.000 1.262 122 P CA -0.292 62.900 63.100 0.152 0.000 0.773 122 P CB 1.242 33.026 31.700 0.140 0.000 0.879 123 L N 4.931 126.239 121.223 0.140 0.000 2.272 123 L HA 0.250 4.590 4.340 -0.000 0.000 0.284 123 L C 0.447 177.336 176.870 0.032 0.000 1.045 123 L CA -0.437 54.458 54.840 0.092 0.000 0.842 123 L CB 1.080 43.194 42.059 0.091 0.000 1.224 123 L HN 0.150 nan 8.230 nan 0.000 0.430 124 V N 4.786 124.717 119.914 0.030 0.000 2.834 124 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 124 V C -1.604 174.469 176.094 -0.035 0.000 1.066 124 V CA -1.394 60.902 62.300 -0.007 0.000 1.052 124 V CB 0.859 32.748 31.823 0.111 0.000 1.021 124 V HN 0.616 nan 8.190 nan 0.000 0.480 125 P HA 0.073 nan 4.420 nan 0.000 0.270 125 P C -0.314 177.010 177.300 0.040 0.000 1.227 125 P CA 0.078 63.162 63.100 -0.028 0.000 0.788 125 P CB 0.430 32.132 31.700 0.003 0.000 0.926 126 V N -0.430 119.503 119.914 0.032 0.000 2.811 126 V HA 0.113 4.233 4.120 -0.000 0.000 0.302 126 V C 0.399 176.526 176.094 0.055 0.000 1.063 126 V CA -0.766 61.556 62.300 0.037 0.000 1.088 126 V CB -0.624 31.212 31.823 0.023 0.000 0.982 126 V HN 0.633 nan 8.190 nan 0.000 0.485 127 C N 4.581 123.912 119.300 0.052 0.000 2.692 127 C HA 0.549 5.009 4.460 -0.000 0.000 0.409 127 C C 1.891 176.908 174.990 0.046 0.000 1.284 127 C CA 0.857 59.907 59.018 0.053 0.000 1.909 127 C CB -0.644 27.120 27.740 0.040 0.000 2.713 127 C HN 1.805 nan 8.230 nan 0.000 0.649 128 G N 0.024 108.852 108.800 0.046 0.000 2.659 128 G HA2 0.230 4.190 3.960 -0.000 0.000 0.202 128 G HA3 0.230 4.190 3.960 -0.000 0.000 0.202 128 G C 0.701 175.631 174.900 0.050 0.000 1.186 128 G CA 0.377 45.500 45.100 0.039 0.000 0.783 128 G HN 2.500 nan 8.290 nan 0.000 0.521 129 G N 0.741 109.583 108.800 0.071 0.000 2.462 129 G HA2 0.152 4.112 3.960 -0.000 0.000 0.283 129 G HA3 0.152 4.112 3.960 -0.000 0.000 0.283 129 G C 0.288 175.232 174.900 0.074 0.000 1.043 129 G CA 1.105 46.263 45.100 0.097 0.000 1.300 129 G HN 1.646 nan 8.290 nan 0.000 0.518 130 T N 0.311 114.904 114.554 0.065 0.000 2.902 130 T HA 0.179 4.529 4.350 -0.000 0.000 0.317 130 T C 1.449 176.178 174.700 0.048 0.000 1.064 130 T CA 1.616 63.745 62.100 0.048 0.000 1.130 130 T CB 0.441 69.333 68.868 0.040 0.000 1.073 130 T HN 0.927 nan 8.240 nan 0.000 0.524 131 T N 3.573 118.148 114.554 0.034 0.000 3.243 131 T HA 0.507 4.857 4.350 -0.000 0.000 0.245 131 T C 0.554 175.269 174.700 0.026 0.000 1.263 131 T CA -0.256 61.862 62.100 0.030 0.000 1.228 131 T CB -0.882 67.999 68.868 0.022 0.000 1.097 131 T HN 0.682 nan 8.240 nan 0.000 0.628 132 G N 0.251 109.068 108.800 0.029 0.000 2.613 132 G HA2 0.450 4.410 3.960 -0.000 0.000 0.303 132 G HA3 0.450 4.410 3.960 -0.000 0.000 0.303 132 G C 0.980 175.894 174.900 0.024 0.000 1.312 132 G CA -0.419 44.695 45.100 0.023 0.000 1.036 132 G HN 0.420 nan 8.290 nan 0.000 0.513 133 S N -0.699 115.012 115.700 0.018 0.000 2.371 133 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 133 S C 1.412 176.024 174.600 0.020 0.000 1.029 133 S CA 0.928 59.138 58.200 0.017 0.000 0.978 133 S CB -0.268 62.938 63.200 0.011 0.000 0.833 133 S HN 0.923 nan 8.310 nan 0.000 0.466 134 S N 0.313 116.022 115.700 0.015 0.000 2.689 134 S HA 0.781 5.251 4.470 -0.000 0.000 0.306 134 S C -0.832 173.776 174.600 0.013 0.000 1.104 134 S CA -0.864 57.343 58.200 0.011 0.000 0.973 134 S CB 1.836 65.032 63.200 -0.007 0.000 1.121 134 S HN 0.030 nan 8.310 nan 0.000 0.523 135 V N 1.196 121.110 119.914 -0.000 0.000 2.656 135 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 135 V C -0.499 175.524 176.094 -0.117 0.000 1.051 135 V CA -0.596 61.686 62.300 -0.030 0.000 0.893 135 V CB 2.031 33.869 31.823 0.027 0.000 0.999 135 V HN 1.056 nan 8.190 nan 0.000 0.426 136 T N 6.081 120.555 114.554 -0.133 0.000 2.743 136 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 136 T C -0.274 174.279 174.700 -0.244 0.000 0.972 136 T CA -0.276 61.722 62.100 -0.170 0.000 0.967 136 T CB 0.886 69.702 68.868 -0.087 0.000 0.926 136 T HN 0.207 nan 8.240 nan 0.000 0.459 137 L N 2.392 123.403 121.223 -0.354 0.000 2.472 137 L HA 0.900 5.240 4.340 -0.000 0.000 0.256 137 L C 0.919 177.682 176.870 -0.178 0.000 1.111 137 L CA 0.083 54.703 54.840 -0.365 0.000 0.800 137 L CB 0.906 42.657 42.059 -0.514 0.000 1.286 137 L HN 0.847 nan 8.230 nan 0.000 0.479 138 G N -1.489 107.337 108.800 0.043 0.000 2.623 138 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 138 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 138 G C -2.260 172.890 174.900 0.417 0.000 1.437 138 G CA -0.396 44.853 45.100 0.248 0.000 0.798 138 G HN 0.696 nan 8.290 nan 0.000 0.488 139 c N 0.763 119.596 118.600 0.389 0.000 2.752 139 c HA 0.742 5.312 4.570 -0.000 0.000 0.360 139 c C -1.225 172.955 174.090 0.150 0.000 1.081 139 c CA -0.693 55.757 56.329 0.202 0.000 1.272 139 c CB 0.281 42.779 42.510 -0.019 0.000 1.754 139 c HN 0.989 nan 8.230 nan 0.000 0.483 140 L N 6.804 128.104 121.223 0.127 0.000 2.333 140 L HA 0.863 5.203 4.340 -0.000 0.000 0.280 140 L C -0.974 175.935 176.870 0.065 0.000 1.004 140 L CA -0.062 54.858 54.840 0.133 0.000 0.820 140 L CB 1.805 43.976 42.059 0.187 0.000 1.247 140 L HN 0.517 nan 8.230 nan 0.000 0.416 141 V N 5.323 125.279 119.914 0.070 0.000 2.350 141 V HA 0.510 4.630 4.120 -0.000 0.000 0.285 141 V C -0.177 175.991 176.094 0.123 0.000 1.014 141 V CA -0.645 61.671 62.300 0.027 0.000 0.831 141 V CB 1.190 33.021 31.823 0.014 0.000 1.000 141 V HN 0.735 nan 8.190 nan 0.000 0.433 142 K N 2.832 123.269 120.400 0.062 0.000 2.316 142 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 142 K C 0.514 177.167 176.600 0.090 0.000 0.934 142 K CA -0.086 56.265 56.287 0.106 0.000 0.802 142 K CB 1.833 34.423 32.500 0.149 0.000 1.171 142 K HN 0.996 nan 8.250 nan 0.000 0.426 143 G N 3.740 112.571 108.800 0.053 0.000 2.381 143 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.281 143 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.281 143 G C -0.778 174.150 174.900 0.046 0.000 0.984 143 G CA 0.943 46.046 45.100 0.005 0.000 1.339 143 G HN 0.588 nan 8.290 nan 0.000 0.485 144 Y N -1.041 119.293 120.300 0.056 0.000 2.650 144 Y HA 0.905 5.455 4.550 -0.000 0.000 0.331 144 Y C -0.409 175.672 175.900 0.302 0.000 1.082 144 Y CA -3.156 54.950 58.100 0.011 0.000 1.171 144 Y CB 1.533 39.822 38.460 -0.285 0.000 1.326 144 Y HN 0.597 nan 8.280 nan 0.000 0.513 145 F N 1.970 122.108 119.950 0.315 0.000 2.656 145 F HA 0.494 5.021 4.527 -0.000 0.000 0.326 145 F C -3.144 172.921 175.800 0.442 0.000 1.109 145 F CA -1.667 56.559 58.000 0.377 0.000 1.086 145 F CB 1.917 41.022 39.000 0.175 0.000 1.324 145 F HN 0.455 nan 8.300 nan 0.000 0.511 146 P HA 0.246 nan 4.420 nan 0.000 0.287 146 P C -0.957 176.367 177.300 0.041 0.000 1.296 146 P CA -0.320 62.441 63.100 -0.565 0.000 0.811 146 P CB 1.117 32.379 31.700 -0.730 0.000 1.211 147 E N 0.828 120.890 120.200 -0.230 0.000 2.413 147 E HA 0.091 4.441 4.350 -0.000 0.000 0.263 147 E C -1.680 174.840 176.600 -0.134 0.000 1.015 147 E CA -0.613 55.686 56.400 -0.168 0.000 0.916 147 E CB -0.134 29.235 29.700 -0.552 0.000 0.947 147 E HN 0.422 nan 8.360 nan 0.000 0.440 148 P HA 0.410 nan 4.420 nan 0.000 0.304 148 P C -0.857 176.386 177.300 -0.095 0.000 1.310 148 P CA -0.606 62.451 63.100 -0.073 0.000 0.796 148 P CB 1.480 33.121 31.700 -0.097 0.000 1.297 149 V N -0.368 119.446 119.914 -0.166 0.000 2.851 149 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 149 V C -0.407 175.591 176.094 -0.160 0.000 1.129 149 V CA -0.386 61.760 62.300 -0.256 0.000 0.932 149 V CB 2.356 33.829 31.823 -0.583 0.000 1.024 149 V HN 0.872 nan 8.190 nan 0.000 0.426 150 T N 3.738 118.210 114.554 -0.138 0.000 2.823 150 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 150 T C -1.030 173.594 174.700 -0.128 0.000 0.998 150 T CA -0.677 61.358 62.100 -0.108 0.000 0.994 150 T CB 1.795 70.611 68.868 -0.086 0.000 0.960 150 T HN 0.499 nan 8.240 nan 0.000 0.448 151 L N 3.720 124.869 121.223 -0.123 0.000 2.385 151 L HA 0.780 5.120 4.340 -0.000 0.000 0.273 151 L C -0.426 176.332 176.870 -0.187 0.000 0.990 151 L CA -0.146 54.585 54.840 -0.182 0.000 0.821 151 L CB 1.529 43.487 42.059 -0.168 0.000 1.279 151 L HN 1.199 nan 8.230 nan 0.000 0.412 152 T N 0.305 114.705 114.554 -0.257 0.000 2.901 152 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 152 T C -1.285 173.198 174.700 -0.361 0.000 1.084 152 T CA -0.599 61.386 62.100 -0.191 0.000 1.008 152 T CB 1.400 70.224 68.868 -0.072 0.000 1.170 152 T HN 0.547 nan 8.240 nan 0.000 0.509 153 W N 1.194 122.484 121.300 -0.017 0.000 2.361 153 W HA 0.580 5.240 4.660 -0.000 0.000 0.314 153 W C 0.156 176.672 176.519 -0.004 0.000 1.041 153 W CA -0.273 57.066 57.345 -0.010 0.000 1.241 153 W CB 0.692 30.142 29.460 -0.017 0.000 1.279 153 W HN 0.835 nan 8.180 nan 0.000 0.436 154 N N 1.982 120.803 118.700 0.201 0.000 2.783 154 N HA -0.246 4.494 4.740 -0.000 0.000 0.247 154 N C 0.609 176.166 175.510 0.078 0.000 1.089 154 N CA 1.492 54.624 53.050 0.136 0.000 0.690 154 N CB -1.597 36.982 38.487 0.152 0.000 0.991 154 N HN 0.503 nan 8.380 nan 0.000 0.552 155 S N -2.438 113.284 115.700 0.037 0.000 3.358 155 S HA -0.237 4.233 4.470 -0.000 0.000 0.309 155 S C 1.293 175.904 174.600 0.018 0.000 1.247 155 S CA 2.388 60.594 58.200 0.011 0.000 0.961 155 S CB -1.299 61.908 63.200 0.012 0.000 1.074 155 S HN 1.905 nan 8.310 nan 0.000 0.625 156 G N -1.709 107.116 108.800 0.042 0.000 2.253 156 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.209 156 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.209 156 G C 0.816 175.745 174.900 0.049 0.000 0.997 156 G CA 0.550 45.674 45.100 0.040 0.000 0.640 156 G HN 1.100 nan 8.290 nan 0.000 0.496 157 S N -0.412 115.321 115.700 0.055 0.000 2.382 157 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 157 S C 0.860 175.491 174.600 0.052 0.000 1.027 157 S CA 0.900 59.129 58.200 0.047 0.000 0.991 157 S CB 0.089 63.318 63.200 0.048 0.000 0.823 157 S HN 0.422 nan 8.310 nan 0.000 0.469 158 L N 2.196 123.471 121.223 0.086 0.000 2.260 158 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 158 L C 0.377 177.289 176.870 0.070 0.000 1.057 158 L CA 0.144 55.027 54.840 0.072 0.000 0.811 158 L CB 0.824 42.950 42.059 0.112 0.000 1.184 158 L HN 0.042 nan 8.230 nan 0.000 0.429 159 S N 0.285 115.993 115.700 0.013 0.000 2.648 159 S HA 0.087 4.557 4.470 -0.000 0.000 0.270 159 S C 0.529 175.094 174.600 -0.057 0.000 1.082 159 S CA 0.083 58.282 58.200 -0.003 0.000 1.116 159 S CB 0.224 63.422 63.200 -0.003 0.000 1.040 159 S HN 0.631 nan 8.310 nan 0.000 0.572 160 S N 1.502 117.162 115.700 -0.067 0.000 2.565 160 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 160 S C 1.221 175.734 174.600 -0.145 0.000 1.326 160 S CA 0.553 58.697 58.200 -0.094 0.000 1.045 160 S CB 0.554 63.713 63.200 -0.068 0.000 0.918 160 S HN 1.394 nan 8.310 nan 0.000 0.505 161 G N 1.633 110.326 108.800 -0.179 0.000 2.225 161 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.267 161 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.267 161 G C -0.048 174.661 174.900 -0.319 0.000 1.024 161 G CA 0.256 45.221 45.100 -0.226 0.000 0.784 161 G HN 1.173 nan 8.290 nan 0.000 0.507 162 V N -0.398 119.304 119.914 -0.354 0.000 2.630 162 V HA 0.710 4.830 4.120 -0.000 0.000 0.305 162 V C 0.099 175.925 176.094 -0.446 0.000 1.046 162 V CA -0.779 61.337 62.300 -0.307 0.000 0.934 162 V CB 1.828 33.579 31.823 -0.121 0.000 1.003 162 V HN 0.421 nan 8.190 nan 0.000 0.451 163 H N 0.760 119.757 119.070 -0.121 0.000 2.782 163 H HA 0.585 5.141 4.556 -0.000 0.000 0.347 163 H C -0.702 174.427 175.328 -0.330 0.000 1.038 163 H CA -0.378 55.477 56.048 -0.321 0.000 1.255 163 H CB 1.898 31.378 29.762 -0.471 0.000 1.623 163 H HN 0.646 nan 8.280 nan 0.000 0.525 164 T N 4.338 118.759 114.554 -0.222 0.000 2.864 164 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 164 T C -0.691 173.948 174.700 -0.101 0.000 1.011 164 T CA -0.668 61.403 62.100 -0.047 0.000 0.975 164 T CB 0.108 69.003 68.868 0.046 0.000 0.962 164 T HN 0.219 nan 8.240 nan 0.000 0.448 165 F N 4.031 124.049 119.950 0.112 0.000 2.385 165 F HA 0.431 4.958 4.527 0.000 0.000 0.336 165 F C -1.663 174.185 175.800 0.080 0.000 1.100 165 F CA -2.602 55.449 58.000 0.086 0.000 1.116 165 F CB 0.293 39.336 39.000 0.073 0.000 1.166 165 F HN 0.303 nan 8.300 nan 0.000 0.511 166 P HA 0.049 nan 4.420 nan 0.000 0.264 166 P C -0.571 176.835 177.300 0.177 0.000 1.183 166 P CA -0.260 62.932 63.100 0.153 0.000 0.763 166 P CB 0.264 32.035 31.700 0.120 0.000 0.807 167 A N 3.735 126.654 122.820 0.164 0.000 2.520 167 A HA 0.337 4.657 4.320 -0.000 0.000 0.235 167 A C 0.043 177.747 177.584 0.201 0.000 1.065 167 A CA 0.330 52.485 52.037 0.197 0.000 0.764 167 A CB -0.422 18.696 19.000 0.196 0.000 1.002 167 A HN 0.559 nan 8.150 nan 0.000 0.502 168 L N 0.894 122.246 121.223 0.214 0.000 2.376 168 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 168 L C -0.631 176.314 176.870 0.126 0.000 1.013 168 L CA -0.742 54.204 54.840 0.177 0.000 0.822 168 L CB 1.864 43.981 42.059 0.098 0.000 1.388 168 L HN 0.604 nan 8.230 nan 0.000 0.413 169 L N 1.691 122.932 121.223 0.029 0.000 2.305 169 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 169 L C -0.360 176.450 176.870 -0.100 0.000 1.085 169 L CA 0.082 54.831 54.840 -0.151 0.000 0.813 169 L CB 1.256 43.208 42.059 -0.178 0.000 1.157 169 L HN 0.566 nan 8.230 nan 0.000 0.436 170 Q N 2.139 121.859 119.800 -0.134 0.000 2.350 170 Q HA 0.206 4.546 4.340 -0.000 0.000 0.255 170 Q C -0.674 175.266 176.000 -0.101 0.000 0.951 170 Q CA -0.409 55.343 55.803 -0.085 0.000 0.751 170 Q CB 1.554 30.262 28.738 -0.050 0.000 1.296 170 Q HN 0.724 nan 8.270 nan 0.000 0.453 171 S N 2.456 118.104 115.700 -0.086 0.000 3.524 171 S HA -0.242 4.228 4.470 -0.000 0.000 0.377 171 S C 0.886 175.411 174.600 -0.126 0.000 0.949 171 S CA 0.880 59.028 58.200 -0.087 0.000 1.264 171 S CB -1.720 61.442 63.200 -0.064 0.000 0.918 171 S HN 1.331 nan 8.310 nan 0.000 0.517 172 G N -0.762 107.941 108.800 -0.161 0.000 2.189 172 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 172 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 172 G C -0.000 174.723 174.900 -0.295 0.000 0.975 172 G CA 0.735 45.701 45.100 -0.223 0.000 0.644 172 G HN 0.762 nan 8.290 nan 0.000 0.537 173 L N -1.555 119.499 121.223 -0.281 0.000 2.309 173 L HA 0.672 5.012 4.340 -0.000 0.000 0.261 173 L C -0.095 176.511 176.870 -0.441 0.000 1.021 173 L CA -1.548 53.126 54.840 -0.277 0.000 0.823 173 L CB 1.423 43.399 42.059 -0.139 0.000 1.366 173 L HN 0.011 nan 8.230 nan 0.000 0.423 174 Y N -0.317 119.783 120.300 -0.334 0.000 2.320 174 Y HA 0.428 4.978 4.550 -0.000 0.000 0.324 174 Y C 0.345 175.969 175.900 -0.459 0.000 1.190 174 Y CA -0.177 57.613 58.100 -0.517 0.000 1.215 174 Y CB 1.784 39.664 38.460 -0.967 0.000 1.221 174 Y HN 0.323 nan 8.280 nan 0.000 0.486 175 T N 4.239 118.788 114.554 -0.008 0.000 2.881 175 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 175 T C -1.468 173.346 174.700 0.190 0.000 1.000 175 T CA -0.597 61.560 62.100 0.095 0.000 0.978 175 T CB 0.930 69.835 68.868 0.061 0.000 0.997 175 T HN 0.506 nan 8.240 nan 0.000 0.443 176 L N 2.971 124.349 121.223 0.259 0.000 2.333 176 L HA 0.932 5.272 4.340 -0.000 0.000 0.263 176 L C -0.647 176.345 176.870 0.203 0.000 1.014 176 L CA -0.271 54.718 54.840 0.248 0.000 0.820 176 L CB 2.041 44.273 42.059 0.288 0.000 1.352 176 L HN 0.763 nan 8.230 nan 0.000 0.421 177 S N 1.458 117.304 115.700 0.242 0.000 2.570 177 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 177 S C -1.197 173.660 174.600 0.428 0.000 1.149 177 S CA -0.466 57.889 58.200 0.258 0.000 0.837 177 S CB 1.756 65.050 63.200 0.157 0.000 1.124 177 S HN 0.848 nan 8.310 nan 0.000 0.465 178 S N 0.596 116.546 115.700 0.417 0.000 2.537 178 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 178 S C -1.123 173.802 174.600 0.542 0.000 1.142 178 S CA -0.067 58.437 58.200 0.506 0.000 0.870 178 S CB 1.402 64.859 63.200 0.428 0.000 1.112 178 S HN 1.859 nan 8.310 nan 0.000 0.466 179 S N 1.587 117.545 115.700 0.429 0.000 2.599 179 S HA 0.906 5.376 4.470 -0.000 0.000 0.294 179 S C -0.686 173.827 174.600 -0.146 0.000 1.094 179 S CA -0.510 57.797 58.200 0.177 0.000 0.931 179 S CB 1.228 64.553 63.200 0.209 0.000 1.093 179 S HN 1.696 nan 8.310 nan 0.000 0.488 180 V N -1.178 118.445 119.914 -0.484 0.000 2.841 180 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 180 V C -0.681 175.180 176.094 -0.388 0.000 1.090 180 V CA -0.598 61.335 62.300 -0.611 0.000 0.930 180 V CB 1.307 32.499 31.823 -1.051 0.000 1.014 180 V HN 0.964 nan 8.190 nan 0.000 0.425 181 T N 3.785 118.181 114.554 -0.264 0.000 2.829 181 T HA 0.802 5.152 4.350 -0.000 0.000 0.280 181 T C -0.213 174.392 174.700 -0.159 0.000 0.999 181 T CA -0.401 61.595 62.100 -0.173 0.000 0.983 181 T CB 1.516 70.330 68.868 -0.091 0.000 0.968 181 T HN 1.571 nan 8.240 nan 0.000 0.446 182 V N 0.134 119.975 119.914 -0.120 0.000 3.078 182 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 182 V C 0.206 176.291 176.094 -0.015 0.000 1.138 182 V CA -1.119 61.141 62.300 -0.066 0.000 1.007 182 V CB 1.561 33.355 31.823 -0.050 0.000 1.045 182 V HN 0.961 nan 8.190 nan 0.000 0.432 183 T N -0.142 114.417 114.554 0.008 0.000 2.828 183 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 183 T C 1.182 175.916 174.700 0.056 0.000 1.019 183 T CA 0.667 62.781 62.100 0.023 0.000 1.031 183 T CB 1.160 70.037 68.868 0.015 0.000 1.001 183 T HN 0.901 nan 8.240 nan 0.000 0.531 184 S N 1.633 117.367 115.700 0.056 0.000 2.365 184 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 184 S C 2.134 176.779 174.600 0.076 0.000 1.039 184 S CA 1.668 59.914 58.200 0.077 0.000 1.033 184 S CB -0.753 62.479 63.200 0.054 0.000 0.887 184 S HN 0.814 nan 8.310 nan 0.000 0.447 185 N N 1.068 119.796 118.700 0.048 0.000 2.007 185 N HA -0.146 4.594 4.740 -0.000 0.000 0.197 185 N C 1.802 177.339 175.510 0.045 0.000 1.050 185 N CA 1.948 55.017 53.050 0.033 0.000 0.856 185 N CB -1.454 37.046 38.487 0.021 0.000 1.050 185 N HN 0.358 nan 8.380 nan 0.000 0.423 186 T N 0.268 114.860 114.554 0.063 0.000 2.464 186 T HA -0.252 4.098 4.350 -0.000 0.000 0.245 186 T C 0.571 175.352 174.700 0.136 0.000 1.298 186 T CA 1.684 63.837 62.100 0.089 0.000 1.152 186 T CB -0.632 68.293 68.868 0.094 0.000 0.854 186 T HN 0.481 nan 8.240 nan 0.000 0.428 187 W N 3.589 124.886 121.300 -0.006 0.000 2.469 187 W HA 0.433 5.093 4.660 -0.000 0.000 0.320 187 W C -2.177 174.344 176.519 0.004 0.000 1.086 187 W CA -2.359 54.986 57.345 0.002 0.000 1.211 187 W CB 1.420 30.878 29.460 -0.004 0.000 1.298 187 W HN 0.030 nan 8.180 nan 0.000 0.525 188 P HA -0.016 nan 4.420 nan 0.000 0.267 188 P C 1.260 178.250 177.300 -0.516 0.000 1.289 188 P CA 0.755 63.085 63.100 -1.283 0.000 0.866 188 P CB 0.458 31.173 31.700 -1.642 0.000 1.309 189 S N -0.391 115.151 115.700 -0.263 0.000 2.368 189 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 189 S C 1.208 175.762 174.600 -0.077 0.000 1.044 189 S CA 0.919 59.035 58.200 -0.139 0.000 1.062 189 S CB -1.321 61.831 63.200 -0.080 0.000 0.931 189 S HN 0.233 nan 8.310 nan 0.000 0.440 190 Q N 1.806 121.593 119.800 -0.021 0.000 2.299 190 Q HA 0.377 4.717 4.340 -0.000 0.000 0.246 190 Q C -0.039 176.012 176.000 0.085 0.000 0.935 190 Q CA -0.088 55.738 55.803 0.038 0.000 0.887 190 Q CB 1.051 29.832 28.738 0.071 0.000 1.223 190 Q HN 0.583 nan 8.270 nan 0.000 0.439 191 T N -0.345 114.270 114.554 0.102 0.000 2.806 191 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 191 T C -0.132 174.701 174.700 0.221 0.000 0.966 191 T CA -0.659 61.538 62.100 0.161 0.000 1.060 191 T CB 0.341 69.277 68.868 0.113 0.000 0.927 191 T HN 0.394 nan 8.240 nan 0.000 0.485 192 I N 3.454 124.217 120.570 0.321 0.000 2.355 192 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 192 I C 0.056 176.356 176.117 0.304 0.000 0.999 192 I CA -0.728 60.750 61.300 0.297 0.000 1.163 192 I CB 1.810 39.963 38.000 0.254 0.000 1.316 192 I HN 0.691 nan 8.210 nan 0.000 0.454 193 T N 4.842 119.552 114.554 0.259 0.000 2.829 193 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 193 T C -0.612 174.121 174.700 0.054 0.000 0.999 193 T CA -0.355 61.839 62.100 0.157 0.000 0.983 193 T CB 1.629 70.547 68.868 0.084 0.000 0.968 193 T HN 0.662 nan 8.240 nan 0.000 0.446 194 c N 5.761 124.263 118.600 -0.163 0.000 2.285 194 c HA 0.527 5.097 4.570 -0.000 0.000 0.335 194 c C -0.323 173.548 174.090 -0.364 0.000 1.267 194 c CA -0.867 55.105 56.329 -0.595 0.000 1.762 194 c CB -1.196 40.882 42.510 -0.720 0.000 2.365 194 c HN 0.801 nan 8.230 nan 0.000 0.527 195 N N 5.120 123.599 118.700 -0.368 0.000 2.392 195 N HA 0.556 5.296 4.740 -0.000 0.000 0.283 195 N C -1.222 174.151 175.510 -0.229 0.000 1.003 195 N CA -0.340 52.579 53.050 -0.219 0.000 0.892 195 N CB 2.078 40.480 38.487 -0.143 0.000 1.193 195 N HN 0.492 nan 8.380 nan 0.000 0.487 196 V N 0.694 120.500 119.914 -0.180 0.000 2.656 196 V HA 0.830 4.950 4.120 -0.000 0.000 0.307 196 V C -0.445 175.574 176.094 -0.124 0.000 1.051 196 V CA -0.766 61.431 62.300 -0.172 0.000 0.893 196 V CB 1.700 33.414 31.823 -0.182 0.000 0.999 196 V HN 0.847 nan 8.190 nan 0.000 0.426 197 A N 2.533 125.284 122.820 -0.115 0.000 2.486 197 A HA 0.798 5.118 4.320 -0.000 0.000 0.300 197 A C -1.330 176.226 177.584 -0.046 0.000 1.048 197 A CA -0.521 51.472 52.037 -0.072 0.000 0.696 197 A CB 1.399 20.356 19.000 -0.071 0.000 1.278 197 A HN 1.152 nan 8.150 nan 0.000 0.405 198 H N 3.880 122.866 119.070 -0.140 0.000 2.854 198 H HA 0.439 4.995 4.556 -0.000 0.000 0.275 198 H C -2.142 173.133 175.328 -0.087 0.000 1.198 198 H CA -1.663 54.295 56.048 -0.150 0.000 1.489 198 H CB 1.503 31.160 29.762 -0.176 0.000 1.519 198 H HN 0.324 nan 8.280 nan 0.000 0.503 199 P HA -0.304 nan 4.420 nan 0.000 0.218 199 P C 1.409 178.550 177.300 -0.265 0.000 1.154 199 P CA 2.162 65.138 63.100 -0.207 0.000 0.872 199 P CB 0.087 31.682 31.700 -0.174 0.000 0.790 200 A N 0.447 122.973 122.820 -0.491 0.000 1.917 200 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 200 A C 2.275 179.746 177.584 -0.189 0.000 1.182 200 A CA 2.857 54.664 52.037 -0.384 0.000 0.633 200 A CB -1.391 17.303 19.000 -0.510 0.000 0.819 200 A HN 0.430 nan 8.150 nan 0.000 0.448 201 S N -2.756 112.875 115.700 -0.116 0.000 2.568 201 S HA 0.355 4.825 4.470 -0.000 0.000 0.232 201 S C 0.564 175.209 174.600 0.075 0.000 0.975 201 S CA 0.947 59.218 58.200 0.119 0.000 0.949 201 S CB -0.140 63.249 63.200 0.316 0.000 0.829 201 S HN 1.179 nan 8.310 nan 0.000 0.479 202 S N 0.465 116.172 115.700 0.012 0.000 3.748 202 S HA -0.133 4.337 4.470 -0.000 0.000 0.329 202 S C 0.045 174.659 174.600 0.023 0.000 1.104 202 S CA 0.900 59.104 58.200 0.006 0.000 0.954 202 S CB -2.016 61.189 63.200 0.007 0.000 0.910 202 S HN 0.822 nan 8.310 nan 0.000 0.494 203 T N 1.782 116.364 114.554 0.046 0.000 2.895 203 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 203 T C -0.303 174.398 174.700 0.003 0.000 1.014 203 T CA -0.505 61.615 62.100 0.034 0.000 1.037 203 T CB 1.675 70.579 68.868 0.058 0.000 1.006 203 T HN 0.523 nan 8.240 nan 0.000 0.468 204 K N 1.322 121.713 120.400 -0.016 0.000 2.656 204 K HA 0.565 4.885 4.320 -0.000 0.000 0.253 204 K C -2.066 174.509 176.600 -0.042 0.000 1.002 204 K CA -0.598 55.668 56.287 -0.035 0.000 0.880 204 K CB 0.853 33.334 32.500 -0.032 0.000 1.232 204 K HN 0.355 nan 8.250 nan 0.000 0.456 205 V N 3.278 123.154 119.914 -0.062 0.000 2.604 205 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 205 V C -0.877 175.170 176.094 -0.079 0.000 1.043 205 V CA -0.677 61.583 62.300 -0.067 0.000 0.888 205 V CB 1.950 33.723 31.823 -0.084 0.000 0.995 205 V HN 0.852 nan 8.190 nan 0.000 0.429 206 D N 3.203 123.568 120.400 -0.059 0.000 2.498 206 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 206 D C -0.727 175.549 176.300 -0.040 0.000 1.070 206 D CA -0.628 53.337 54.000 -0.057 0.000 0.842 206 D CB 2.771 43.551 40.800 -0.033 0.000 1.361 206 D HN 0.315 nan 8.370 nan 0.000 0.484 207 K N 1.409 121.783 120.400 -0.043 0.000 2.668 207 K HA 0.161 4.481 4.320 -0.000 0.000 0.246 207 K C -0.741 175.883 176.600 0.041 0.000 0.976 207 K CA -0.662 55.621 56.287 -0.005 0.000 0.902 207 K CB 1.688 34.172 32.500 -0.027 0.000 1.172 207 K HN 0.216 nan 8.250 nan 0.000 0.452 208 K N 3.718 124.164 120.400 0.078 0.000 2.270 208 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 208 K C -0.626 176.080 176.600 0.177 0.000 1.023 208 K CA -0.344 56.023 56.287 0.133 0.000 0.955 208 K CB 0.547 33.117 32.500 0.116 0.000 0.975 208 K HN 0.451 nan 8.250 nan 0.000 0.471 209 I N 4.834 125.557 120.570 0.255 0.000 2.282 209 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 209 I C -0.120 176.265 176.117 0.447 0.000 1.090 209 I CA 0.001 61.472 61.300 0.285 0.000 1.231 209 I CB 0.994 39.108 38.000 0.191 0.000 1.434 209 I HN 0.539 nan 8.210 nan 0.000 0.487 210 E N 7.621 128.014 120.200 0.321 0.000 2.266 210 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 210 E C -2.305 174.508 176.600 0.355 0.000 1.018 210 E CA -1.973 54.604 56.400 0.295 0.000 0.840 210 E CB 0.432 30.226 29.700 0.158 0.000 1.082 210 E HN 0.206 nan 8.360 nan 0.000 0.395 211 P HA 0.009 nan 4.420 nan 0.000 0.269 211 P C -0.455 176.951 177.300 0.175 0.000 1.217 211 P CA 0.114 63.386 63.100 0.287 0.000 0.783 211 P CB 0.537 32.258 31.700 0.036 0.000 0.898 212 R N 0.856 121.454 120.500 0.162 0.000 2.340 212 R HA 0.298 4.638 4.340 -0.000 0.000 0.300 212 R C 0.219 176.560 176.300 0.068 0.000 1.069 212 R CA -0.745 55.416 56.100 0.101 0.000 0.984 212 R CB 0.341 30.695 30.300 0.090 0.000 1.003 212 R HN 0.236 nan 8.270 nan 0.000 0.459 213 V N 0.000 119.944 119.914 0.050 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.320 62.300 0.033 0.000 1.235 213 V CB 0.000 31.839 31.823 0.027 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556