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 3i51_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTLPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.575 177.584 -0.015 0.000 1.274 25 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 25 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 26 T N -0.790 113.757 114.554 -0.012 0.000 2.916 26 T HA 0.976 5.270 4.350 -0.093 0.000 0.305 26 T C -0.343 174.351 174.700 -0.010 0.000 1.119 26 T CA -0.084 62.009 62.100 -0.012 0.000 1.008 26 T CB 1.722 70.583 68.868 -0.010 0.000 1.129 26 T HN 2.366 nan 8.240 nan 0.000 0.480 27 A N 0.904 123.717 122.820 -0.011 0.000 2.454 27 A HA 0.723 4.988 4.320 -0.093 0.000 0.302 27 A C -0.414 177.165 177.584 -0.008 0.000 1.079 27 A CA -0.771 51.261 52.037 -0.009 0.000 0.731 27 A CB 1.456 20.450 19.000 -0.011 0.000 1.299 27 A HN 0.768 nan 8.150 nan 0.000 0.413 28 D N 1.241 121.637 120.400 -0.006 0.000 2.460 28 D HA 0.155 4.739 4.640 -0.093 0.000 0.229 28 D C -0.014 176.283 176.300 -0.005 0.000 1.170 28 D CA 0.550 54.547 54.000 -0.005 0.000 0.827 28 D CB 0.111 40.909 40.800 -0.003 0.000 0.973 28 D HN 0.452 nan 8.370 nan 0.000 0.496 29 T N 0.579 115.130 114.554 -0.006 0.000 2.870 29 T HA 0.194 4.488 4.350 -0.093 0.000 0.300 29 T C 0.853 175.550 174.700 -0.005 0.000 0.989 29 T CA -0.461 61.636 62.100 -0.005 0.000 1.139 29 T CB 1.008 69.872 68.868 -0.007 0.000 0.920 29 T HN 0.100 nan 8.240 nan 0.000 0.537 30 S N 3.629 119.326 115.700 -0.004 0.000 2.593 30 S HA 0.188 4.602 4.470 -0.093 0.000 0.269 30 S C -1.698 172.899 174.600 -0.004 0.000 1.334 30 S CA -1.216 56.982 58.200 -0.004 0.000 1.015 30 S CB 0.599 63.797 63.200 -0.002 0.000 0.912 30 S HN 0.329 nan 8.310 nan 0.000 0.541 31 P HA -0.157 nan 4.420 nan 0.000 0.216 31 P C 1.413 178.711 177.300 -0.003 0.000 1.150 31 P CA 1.338 64.436 63.100 -0.005 0.000 0.843 31 P CB -0.030 31.667 31.700 -0.004 0.000 0.787 32 E N -0.102 120.097 120.200 -0.002 0.000 2.107 32 E HA -0.172 4.122 4.350 -0.093 0.000 0.191 32 E C 2.144 178.744 176.600 -0.000 0.000 0.982 32 E CA 0.919 57.319 56.400 -0.001 0.000 0.809 32 E CB -0.888 28.812 29.700 0.000 0.000 0.756 32 E HN 0.285 nan 8.360 nan 0.000 0.459 33 R N 0.667 121.167 120.500 -0.001 0.000 2.066 33 R HA -0.104 4.180 4.340 -0.093 0.000 0.232 33 R C 2.519 178.819 176.300 -0.001 0.000 1.131 33 R CA 1.016 57.116 56.100 -0.000 0.000 0.955 33 R CB -0.272 30.027 30.300 -0.000 0.000 0.851 33 R HN 0.186 nan 8.270 nan 0.000 0.432 34 L N 0.971 122.192 121.223 -0.003 0.000 2.012 34 L HA -0.081 4.204 4.340 -0.093 0.000 0.210 34 L C 2.310 179.179 176.870 -0.003 0.000 1.073 34 L CA 2.249 57.086 54.840 -0.005 0.000 0.748 34 L CB -0.945 41.109 42.059 -0.008 0.000 0.891 34 L HN 0.266 nan 8.230 nan 0.000 0.431 35 A N -0.366 122.453 122.820 -0.002 0.000 1.927 35 A HA -0.245 4.020 4.320 -0.093 0.000 0.220 35 A C 2.445 180.030 177.584 0.002 0.000 1.185 35 A CA 2.524 54.561 52.037 -0.000 0.000 0.639 35 A CB -1.311 17.689 19.000 0.000 0.000 0.820 35 A HN 0.652 nan 8.150 nan 0.000 0.451 36 A N -0.595 122.227 122.820 0.003 0.000 1.897 36 A HA 0.052 4.316 4.320 -0.093 0.000 0.215 36 A C 2.138 179.726 177.584 0.006 0.000 1.181 36 A CA 1.307 53.347 52.037 0.005 0.000 0.620 36 A CB -0.505 18.497 19.000 0.004 0.000 0.821 36 A HN 0.488 nan 8.150 nan 0.000 0.443 37 I N -0.163 120.410 120.570 0.005 0.000 2.179 37 I HA -0.271 3.843 4.170 -0.093 0.000 0.242 37 I C 3.006 179.128 176.117 0.008 0.000 1.088 37 I CA 1.078 62.382 61.300 0.006 0.000 1.357 37 I CB -0.351 37.651 38.000 0.003 0.000 1.051 37 I HN 0.350 nan 8.210 nan 0.000 0.409 38 A N 0.890 123.713 122.820 0.005 0.000 1.883 38 A HA -0.297 3.967 4.320 -0.093 0.000 0.217 38 A C 2.373 179.964 177.584 0.012 0.000 1.186 38 A CA 2.229 54.270 52.037 0.007 0.000 0.624 38 A CB -0.646 18.355 19.000 0.002 0.000 0.822 38 A HN 0.403 nan 8.150 nan 0.000 0.444 39 K N 0.269 120.675 120.400 0.010 0.000 2.009 39 K HA -0.269 3.995 4.320 -0.093 0.000 0.210 39 K C 1.554 178.162 176.600 0.014 0.000 1.049 39 K CA 2.242 58.536 56.287 0.011 0.000 0.929 39 K CB -0.344 32.161 32.500 0.009 0.000 0.714 39 K HN 0.610 nan 8.250 nan 0.000 0.440 40 D N -0.123 120.286 120.400 0.015 0.000 2.234 40 D HA -0.059 4.526 4.640 -0.093 0.000 0.205 40 D C 1.691 178.005 176.300 0.023 0.000 0.962 40 D CA 0.999 55.010 54.000 0.018 0.000 0.855 40 D CB -0.137 40.672 40.800 0.017 0.000 0.951 40 D HN 0.309 nan 8.370 nan 0.000 0.500 41 A N 0.850 123.685 122.820 0.025 0.000 1.855 41 A HA -0.009 4.255 4.320 -0.093 0.000 0.215 41 A C 2.335 179.943 177.584 0.039 0.000 1.191 41 A CA 1.125 53.181 52.037 0.033 0.000 0.613 41 A CB -0.925 18.094 19.000 0.031 0.000 0.829 41 A HN 0.278 nan 8.150 nan 0.000 0.442 42 L N -0.667 120.577 121.223 0.035 0.000 2.093 42 L HA -0.070 4.215 4.340 -0.093 0.000 0.208 42 L C 2.832 179.722 176.870 0.035 0.000 1.085 42 L CA 0.930 55.794 54.840 0.041 0.000 0.755 42 L CB -0.810 41.270 42.059 0.035 0.000 0.904 42 L HN 0.491 nan 8.230 nan 0.000 0.435 43 G N -0.164 108.651 108.800 0.026 0.000 2.446 43 G HA2 -0.272 3.632 3.960 -0.093 0.000 0.217 43 G HA3 -0.272 3.632 3.960 -0.093 0.000 0.217 43 G C 1.784 176.698 174.900 0.023 0.000 1.168 43 G CA 0.875 45.988 45.100 0.021 0.000 0.771 43 G HN 0.458 nan 8.290 nan 0.000 0.551 44 A N 0.308 123.144 122.820 0.028 0.000 1.877 44 A HA 0.072 4.336 4.320 -0.093 0.000 0.216 44 A C 2.360 179.963 177.584 0.032 0.000 1.186 44 A CA 1.480 53.536 52.037 0.031 0.000 0.620 44 A CB -0.413 18.608 19.000 0.035 0.000 0.822 44 A HN 0.288 nan 8.150 nan 0.000 0.443 45 L N 0.195 121.441 121.223 0.038 0.000 2.056 45 L HA -0.131 4.154 4.340 -0.093 0.000 0.207 45 L C 2.031 178.916 176.870 0.025 0.000 1.078 45 L CA 1.984 56.845 54.840 0.035 0.000 0.749 45 L CB -1.679 40.418 42.059 0.064 0.000 0.901 45 L HN 0.468 nan 8.230 nan 0.000 0.433 46 N N -0.501 118.216 118.700 0.028 0.000 2.120 46 N HA -0.197 4.488 4.740 -0.093 0.000 0.188 46 N C 1.354 176.868 175.510 0.007 0.000 1.024 46 N CA 1.302 54.359 53.050 0.013 0.000 0.852 46 N CB -0.065 38.428 38.487 0.011 0.000 1.003 46 N HN 0.311 nan 8.380 nan 0.000 0.424 47 D N 0.109 120.517 120.400 0.013 0.000 2.133 47 D HA -0.121 4.463 4.640 -0.093 0.000 0.195 47 D C 1.957 178.274 176.300 0.028 0.000 0.997 47 D CA 0.740 54.748 54.000 0.014 0.000 0.840 47 D CB -0.418 40.391 40.800 0.015 0.000 0.947 47 D HN 0.077 nan 8.370 nan 0.000 0.452 48 V N 0.967 120.907 119.914 0.044 0.000 2.358 48 V HA -0.206 3.858 4.120 -0.093 0.000 0.246 48 V C 2.532 178.689 176.094 0.104 0.000 1.047 48 V CA 1.006 63.366 62.300 0.099 0.000 1.035 48 V CB -0.356 31.497 31.823 0.051 0.000 0.658 48 V HN 0.173 nan 8.190 nan 0.000 0.452 49 I N -0.318 120.266 120.570 0.023 0.000 2.151 49 I HA -0.308 3.806 4.170 -0.093 0.000 0.243 49 I C 2.343 178.465 176.117 0.008 0.000 1.080 49 I CA 1.788 63.087 61.300 -0.002 0.000 1.339 49 I CB -0.341 37.637 38.000 -0.037 0.000 1.039 49 I HN 0.256 nan 8.210 nan 0.000 0.409 50 L N 0.412 121.634 121.223 -0.001 0.000 2.017 50 L HA -0.247 4.037 4.340 -0.093 0.000 0.208 50 L C 2.638 179.496 176.870 -0.020 0.000 1.073 50 L CA 1.541 56.373 54.840 -0.013 0.000 0.745 50 L CB -0.694 41.356 42.059 -0.016 0.000 0.894 50 L HN 0.250 nan 8.230 nan 0.000 0.432 51 K N -0.162 120.222 120.400 -0.026 0.000 2.057 51 K HA -0.212 4.052 4.320 -0.093 0.000 0.207 51 K C 1.762 178.246 176.600 -0.193 0.000 1.049 51 K CA 1.779 57.994 56.287 -0.120 0.000 0.931 51 K CB -0.079 32.323 32.500 -0.164 0.000 0.714 51 K HN 0.390 nan 8.250 nan 0.000 0.440 52 H N -1.329 117.720 119.070 -0.034 0.000 2.553 52 H HA 0.216 4.717 4.556 -0.092 0.000 0.265 52 H C 0.487 175.795 175.328 -0.034 0.000 0.964 52 H CA 0.579 56.606 56.048 -0.035 0.000 1.156 52 H CB 0.921 30.654 29.762 -0.047 0.000 1.411 52 H HN 0.523 nan 8.280 nan 0.000 0.558 53 G N 1.316 110.144 108.800 0.047 0.000 2.338 53 G HA2 -0.289 3.615 3.960 -0.093 0.000 0.296 53 G HA3 -0.289 3.615 3.960 -0.093 0.000 0.296 53 G C 0.014 174.926 174.900 0.020 0.000 1.040 53 G CA 0.291 45.403 45.100 0.019 0.000 1.004 53 G HN 0.252 nan 8.290 nan 0.000 0.509 54 V N 1.190 121.110 119.914 0.011 0.000 2.617 54 V HA 0.344 4.409 4.120 -0.093 0.000 0.304 54 V C 1.526 177.601 176.094 -0.032 0.000 1.040 54 V CA 0.865 63.157 62.300 -0.014 0.000 1.149 54 V CB 0.594 32.393 31.823 -0.041 0.000 0.914 54 V HN 0.928 nan 8.190 nan 0.000 0.487 55 T N 2.085 116.641 114.554 0.003 0.000 2.902 55 T HA 0.349 4.643 4.350 -0.093 0.000 0.280 55 T C 0.812 175.540 174.700 0.046 0.000 0.992 55 T CA -0.296 61.825 62.100 0.034 0.000 1.015 55 T CB 0.686 69.600 68.868 0.076 0.000 1.044 55 T HN 0.420 nan 8.240 nan 0.000 0.520 56 Y N 1.597 121.948 120.300 0.085 0.000 2.128 56 Y HA 0.029 4.524 4.550 -0.092 0.000 0.284 56 Y C -0.545 175.459 175.900 0.172 0.000 1.154 56 Y CA 1.741 59.926 58.100 0.141 0.000 1.149 56 Y CB -1.478 37.038 38.460 0.093 0.000 0.976 56 Y HN 0.569 nan 8.280 nan 0.000 0.505 57 P HA -0.164 nan 4.420 nan 0.000 0.216 57 P C 0.943 178.332 177.300 0.150 0.000 1.150 57 P CA 1.855 65.061 63.100 0.177 0.000 0.837 57 P CB 0.012 31.784 31.700 0.121 0.000 0.786 58 E N -1.790 118.491 120.200 0.135 0.000 2.072 58 E HA -0.218 4.077 4.350 -0.093 0.000 0.191 58 E C 1.972 178.678 176.600 0.178 0.000 0.985 58 E CA 0.870 57.334 56.400 0.107 0.000 0.801 58 E CB -0.613 29.121 29.700 0.056 0.000 0.750 58 E HN 0.262 nan 8.360 nan 0.000 0.452 59 Y N 1.823 122.161 120.300 0.063 0.000 2.181 59 Y HA -0.186 4.309 4.550 -0.092 0.000 0.288 59 Y C 2.059 178.057 175.900 0.163 0.000 1.146 59 Y CA 1.571 59.737 58.100 0.110 0.000 1.164 59 Y CB -0.034 38.404 38.460 -0.035 0.000 0.982 59 Y HN -0.158 nan 8.280 nan 0.000 0.515 60 R N -0.828 119.737 120.500 0.109 0.000 2.096 60 R HA -0.135 4.150 4.340 -0.093 0.000 0.235 60 R C 2.205 178.506 176.300 0.001 0.000 1.127 60 R CA 1.628 57.731 56.100 0.006 0.000 0.968 60 R CB -0.626 29.743 30.300 0.116 0.000 0.861 60 R HN 0.266 nan 8.270 nan 0.000 0.440 61 V N 0.606 120.563 119.914 0.072 0.000 2.358 61 V HA -0.226 3.838 4.120 -0.093 0.000 0.246 61 V C 1.888 178.072 176.094 0.150 0.000 1.047 61 V CA 1.626 63.982 62.300 0.092 0.000 1.035 61 V CB -0.514 31.360 31.823 0.086 0.000 0.658 61 V HN 0.273 nan 8.190 nan 0.000 0.452 62 F N 1.089 121.019 119.950 -0.034 0.000 2.126 62 F HA -0.256 4.215 4.527 -0.093 0.000 0.299 62 F C 2.541 178.351 175.800 0.018 0.000 1.096 62 F CA 2.242 60.234 58.000 -0.014 0.000 1.255 62 F CB -0.008 38.963 39.000 -0.047 0.000 0.997 62 F HN 0.019 nan 8.300 nan 0.000 0.479 63 K N 0.000 120.232 120.400 -0.280 0.000 2.025 63 K HA -0.259 4.005 4.320 -0.093 0.000 0.207 63 K C 2.194 178.674 176.600 -0.200 0.000 1.049 63 K CA 1.586 57.639 56.287 -0.390 0.000 0.933 63 K CB -0.276 31.950 32.500 -0.457 0.000 0.714 63 K HN 0.224 nan 8.250 nan 0.000 0.438 64 Q N -0.019 119.729 119.800 -0.087 0.000 2.124 64 Q HA -0.179 4.105 4.340 -0.093 0.000 0.202 64 Q C 1.585 177.577 176.000 -0.013 0.000 0.977 64 Q CA 1.891 57.670 55.803 -0.040 0.000 0.850 64 Q CB -0.476 28.265 28.738 0.006 0.000 0.901 64 Q HN 0.527 nan 8.270 nan 0.000 0.429 65 W N -0.169 121.044 121.300 -0.145 0.000 2.388 65 W HA -0.072 4.531 4.660 -0.094 0.000 0.294 65 W C 1.356 177.726 176.519 -0.248 0.000 1.212 65 W CA 1.191 58.445 57.345 -0.151 0.000 1.271 65 W CB -0.188 29.224 29.460 -0.079 0.000 1.126 65 W HN 0.181 nan 8.180 nan 0.000 0.535 66 L N 0.312 121.418 121.223 -0.195 0.000 2.042 66 L HA -0.260 4.024 4.340 -0.093 0.000 0.210 66 L C 2.449 179.117 176.870 -0.336 0.000 1.076 66 L CA 1.611 56.218 54.840 -0.388 0.000 0.749 66 L CB -0.862 41.039 42.059 -0.264 0.000 0.893 66 L HN 0.015 nan 8.230 nan 0.000 0.432 67 I N -0.194 120.235 120.570 -0.234 0.000 2.163 67 I HA -0.336 3.779 4.170 -0.093 0.000 0.243 67 I C 2.137 178.115 176.117 -0.232 0.000 1.085 67 I CA 1.373 62.569 61.300 -0.173 0.000 1.347 67 I CB -0.437 37.490 38.000 -0.122 0.000 1.044 67 I HN 0.283 nan 8.210 nan 0.000 0.408 68 D N 0.458 120.682 120.400 -0.293 0.000 2.123 68 D HA -0.146 4.439 4.640 -0.093 0.000 0.196 68 D C 2.371 178.378 176.300 -0.489 0.000 0.992 68 D CA 1.148 54.953 54.000 -0.324 0.000 0.833 68 D CB -0.475 40.154 40.800 -0.286 0.000 0.954 68 D HN 0.144 nan 8.370 nan 0.000 0.455 69 V N 1.060 120.473 119.914 -0.836 0.000 2.252 69 V HA -0.236 3.828 4.120 -0.093 0.000 0.249 69 V C 2.562 178.188 176.094 -0.781 0.000 1.056 69 V CA 2.243 63.886 62.300 -1.095 0.000 1.022 69 V CB -1.126 29.525 31.823 -1.953 0.000 0.641 69 V HN 0.280 nan 8.190 nan 0.000 0.445 70 G N -1.018 107.483 108.800 -0.498 0.000 2.418 70 G HA2 -0.217 3.687 3.960 -0.093 0.000 0.217 70 G HA3 -0.217 3.687 3.960 -0.093 0.000 0.217 70 G C 1.472 176.310 174.900 -0.104 0.000 1.158 70 G CA 0.794 45.833 45.100 -0.102 0.000 0.771 70 G HN 0.570 nan 8.290 nan 0.000 0.545 71 E N 0.070 120.186 120.200 -0.139 0.000 2.110 71 E HA -0.062 4.233 4.350 -0.093 0.000 0.193 71 E C 2.550 179.088 176.600 -0.103 0.000 0.988 71 E CA 0.653 56.992 56.400 -0.102 0.000 0.804 71 E CB -0.195 29.444 29.700 -0.101 0.000 0.745 71 E HN 0.408 nan 8.360 nan 0.000 0.458 72 G N -0.155 108.552 108.800 -0.155 0.000 2.920 72 G HA2 0.119 4.024 3.960 -0.093 0.000 0.208 72 G HA3 0.119 4.024 3.960 -0.093 0.000 0.208 72 G C 0.997 175.840 174.900 -0.096 0.000 1.159 72 G CA 0.200 45.227 45.100 -0.122 0.000 0.784 72 G HN 0.364 nan 8.290 nan 0.000 0.535 73 G N 0.265 109.008 108.800 -0.095 0.000 2.225 73 G HA2 -0.266 3.638 3.960 -0.093 0.000 0.267 73 G HA3 -0.266 3.638 3.960 -0.093 0.000 0.267 73 G C 0.554 175.424 174.900 -0.049 0.000 1.024 73 G CA 0.517 45.594 45.100 -0.038 0.000 0.784 73 G HN 0.554 nan 8.290 nan 0.000 0.507 74 E N -1.514 118.582 120.200 -0.172 0.000 2.451 74 E HA 0.182 4.476 4.350 -0.093 0.000 0.194 74 E C 1.591 178.086 176.600 -0.176 0.000 1.027 74 E CA -0.599 55.703 56.400 -0.162 0.000 0.914 74 E CB 0.065 29.645 29.700 -0.199 0.000 1.054 74 E HN 0.786 nan 8.360 nan 0.000 0.461 75 W N 1.195 122.481 121.300 -0.024 0.000 2.358 75 W HA -0.081 4.524 4.660 -0.092 0.000 0.303 75 W C -0.785 175.769 176.519 0.058 0.000 1.208 75 W CA 0.749 58.102 57.345 0.012 0.000 1.274 75 W CB -1.034 28.406 29.460 -0.034 0.000 1.138 75 W HN 0.204 nan 8.180 nan 0.000 0.515 76 P HA -0.221 nan 4.420 nan 0.000 0.215 76 P C 1.677 179.000 177.300 0.038 0.000 1.153 76 P CA 1.343 64.500 63.100 0.095 0.000 0.853 76 P CB -0.259 31.447 31.700 0.011 0.000 0.788 77 L N -1.395 119.840 121.223 0.021 0.000 1.994 77 L HA -0.132 4.152 4.340 -0.093 0.000 0.208 77 L C 2.284 179.210 176.870 0.093 0.000 1.071 77 L CA 1.811 56.656 54.840 0.007 0.000 0.745 77 L CB -1.479 40.609 42.059 0.049 0.000 0.892 77 L HN -0.141 nan 8.230 nan 0.000 0.431 78 F N -0.561 119.433 119.950 0.074 0.000 2.134 78 F HA -0.228 4.244 4.527 -0.091 0.000 0.299 78 F C 2.073 178.056 175.800 0.304 0.000 1.097 78 F CA 1.815 59.947 58.000 0.220 0.000 1.264 78 F CB -0.188 38.857 39.000 0.076 0.000 1.001 78 F HN 0.054 nan 8.300 nan 0.000 0.479 79 L N -0.267 121.192 121.223 0.394 0.000 2.056 79 L HA -0.195 4.089 4.340 -0.093 0.000 0.207 79 L C 2.076 178.984 176.870 0.064 0.000 1.078 79 L CA 1.366 56.372 54.840 0.277 0.000 0.749 79 L CB -0.849 41.391 42.059 0.302 0.000 0.901 79 L HN 0.052 nan 8.230 nan 0.000 0.433 80 D N -0.288 120.123 120.400 0.018 0.000 2.178 80 D HA -0.139 4.446 4.640 -0.093 0.000 0.201 80 D C 2.299 178.532 176.300 -0.111 0.000 0.980 80 D CA 0.946 54.918 54.000 -0.047 0.000 0.842 80 D CB -0.147 40.603 40.800 -0.083 0.000 0.948 80 D HN 0.089 nan 8.370 nan 0.000 0.472 81 V N -0.044 119.735 119.914 -0.225 0.000 2.270 81 V HA -0.188 3.877 4.120 -0.093 0.000 0.245 81 V C 1.747 177.528 176.094 -0.521 0.000 1.043 81 V CA 1.399 63.406 62.300 -0.487 0.000 1.014 81 V CB -0.381 30.946 31.823 -0.826 0.000 0.645 81 V HN 0.092 nan 8.190 nan 0.000 0.447 82 F N -1.831 118.012 119.950 -0.178 0.000 2.731 82 F HA 0.325 4.798 4.527 -0.090 0.000 0.298 82 F C 1.691 177.476 175.800 -0.025 0.000 1.106 82 F CA 0.277 58.209 58.000 -0.114 0.000 1.329 82 F CB 0.293 39.050 39.000 -0.404 0.000 1.100 82 F HN 0.027 nan 8.300 nan 0.000 0.592 83 I N -1.270 119.330 120.570 0.050 0.000 4.228 83 I HA 0.010 4.125 4.170 -0.093 0.000 0.298 83 I C 2.107 178.126 176.117 -0.163 0.000 1.206 83 I CA 0.472 61.741 61.300 -0.053 0.000 1.322 83 I CB -0.767 37.273 38.000 0.066 0.000 1.411 83 I HN 0.041 nan 8.210 nan 0.000 0.454 84 E N 1.717 121.881 120.200 -0.061 0.000 2.130 84 E HA -0.308 3.986 4.350 -0.093 0.000 0.196 84 E C 2.152 178.722 176.600 -0.050 0.000 0.998 84 E CA 2.261 58.638 56.400 -0.039 0.000 0.806 84 E CB -0.179 29.520 29.700 -0.002 0.000 0.738 84 E HN 0.710 nan 8.360 nan 0.000 0.459 85 H N -1.110 117.961 119.070 0.001 0.000 2.426 85 H HA -0.013 4.488 4.556 -0.092 0.000 0.298 85 H C 2.044 177.384 175.328 0.020 0.000 1.107 85 H CA 1.749 57.800 56.048 0.006 0.000 1.298 85 H CB -0.463 29.296 29.762 -0.005 0.000 1.377 85 H HN -0.056 nan 8.280 nan 0.000 0.519 86 S N -0.218 115.237 115.700 -0.407 0.000 2.414 86 S HA -0.033 4.381 4.470 -0.093 0.000 0.227 86 S C 2.197 176.754 174.600 -0.071 0.000 1.022 86 S CA 0.770 58.855 58.200 -0.190 0.000 0.958 86 S CB -0.095 62.960 63.200 -0.241 0.000 0.797 86 S HN 0.319 nan 8.310 nan 0.000 0.493 87 V N 1.863 121.735 119.914 -0.071 0.000 2.453 87 V HA -0.081 3.983 4.120 -0.093 0.000 0.247 87 V C 2.598 178.692 176.094 -0.000 0.000 1.048 87 V CA 1.429 63.714 62.300 -0.025 0.000 1.049 87 V CB -0.478 31.332 31.823 -0.021 0.000 0.672 87 V HN 0.418 nan 8.190 nan 0.000 0.457 88 E N 0.624 120.832 120.200 0.013 0.000 2.106 88 E HA -0.259 4.035 4.350 -0.093 0.000 0.192 88 E C 2.216 178.840 176.600 0.040 0.000 0.984 88 E CA 1.614 58.035 56.400 0.033 0.000 0.806 88 E CB 0.025 29.756 29.700 0.051 0.000 0.750 88 E HN 0.758 nan 8.360 nan 0.000 0.458 89 E N -0.052 120.176 120.200 0.047 0.000 2.058 89 E HA -0.153 4.142 4.350 -0.093 0.000 0.194 89 E C 2.195 178.817 176.600 0.037 0.000 0.997 89 E CA 1.498 57.929 56.400 0.052 0.000 0.801 89 E CB 0.106 29.847 29.700 0.069 0.000 0.746 89 E HN 0.078 nan 8.360 nan 0.000 0.450 90 V N 1.266 121.194 119.914 0.024 0.000 2.231 90 V HA -0.290 3.775 4.120 -0.093 0.000 0.248 90 V C 2.511 178.618 176.094 0.022 0.000 1.054 90 V CA 1.879 64.191 62.300 0.020 0.000 1.015 90 V CB -0.665 31.164 31.823 0.011 0.000 0.638 90 V HN 0.392 nan 8.190 nan 0.000 0.444 91 L N 0.940 122.176 121.223 0.021 0.000 2.079 91 L HA -0.150 4.134 4.340 -0.093 0.000 0.210 91 L C 2.446 179.333 176.870 0.029 0.000 1.081 91 L CA 2.382 57.236 54.840 0.023 0.000 0.752 91 L CB -1.009 41.063 42.059 0.021 0.000 0.896 91 L HN 0.245 nan 8.230 nan 0.000 0.433 92 A N -0.122 122.719 122.820 0.035 0.000 1.958 92 A HA -0.302 3.963 4.320 -0.093 0.000 0.221 92 A C 2.349 179.955 177.584 0.037 0.000 1.178 92 A CA 2.161 54.223 52.037 0.041 0.000 0.642 92 A CB -0.661 18.367 19.000 0.047 0.000 0.816 92 A HN 0.586 nan 8.150 nan 0.000 0.453 93 R N 0.230 120.749 120.500 0.032 0.000 2.159 93 R HA -0.100 4.184 4.340 -0.093 0.000 0.237 93 R C 1.951 178.266 176.300 0.026 0.000 1.131 93 R CA 1.504 57.621 56.100 0.028 0.000 0.982 93 R CB -0.366 29.949 30.300 0.024 0.000 0.868 93 R HN 0.686 nan 8.270 nan 0.000 0.453 94 S N -0.207 115.508 115.700 0.026 0.000 2.597 94 S HA 0.194 4.609 4.470 -0.093 0.000 0.224 94 S C 0.310 174.926 174.600 0.027 0.000 0.955 94 S CA -0.589 57.625 58.200 0.024 0.000 0.933 94 S CB 0.321 63.533 63.200 0.021 0.000 0.788 94 S HN 0.076 nan 8.310 nan 0.000 0.488 95 R N 0.462 120.981 120.500 0.032 0.000 2.561 95 R HA 0.463 4.747 4.340 -0.093 0.000 0.297 95 R C -0.187 176.137 176.300 0.040 0.000 0.969 95 R CA -0.540 55.583 56.100 0.038 0.000 0.879 95 R CB 1.590 31.917 30.300 0.045 0.000 1.178 95 R HN 0.131 nan 8.270 nan 0.000 0.445 96 K N 0.592 121.016 120.400 0.041 0.000 2.354 96 K HA 0.125 4.390 4.320 -0.093 0.000 0.194 96 K C 1.198 177.827 176.600 0.048 0.000 1.045 96 K CA 0.185 56.496 56.287 0.039 0.000 1.026 96 K CB 0.796 33.316 32.500 0.032 0.000 0.866 96 K HN 0.673 nan 8.250 nan 0.000 0.530 97 G N 1.050 109.887 108.800 0.060 0.000 2.485 97 G HA2 -0.009 3.896 3.960 -0.093 0.000 0.260 97 G HA3 -0.009 3.896 3.960 -0.093 0.000 0.260 97 G C -0.203 174.757 174.900 0.101 0.000 1.459 97 G CA -0.322 44.825 45.100 0.079 0.000 1.060 97 G HN 0.134 nan 8.290 nan 0.000 0.546 98 T N -0.117 114.526 114.554 0.149 0.000 2.932 98 T HA 0.227 4.521 4.350 -0.093 0.000 0.312 98 T C 0.878 175.685 174.700 0.178 0.000 1.071 98 T CA -0.498 61.719 62.100 0.194 0.000 1.128 98 T CB 0.069 69.138 68.868 0.334 0.000 0.984 98 T HN 0.204 nan 8.240 nan 0.000 0.549 99 M N 3.619 123.322 119.600 0.171 0.000 2.251 99 M HA 0.259 4.683 4.480 -0.093 0.000 0.343 99 M C 1.154 177.534 176.300 0.134 0.000 1.245 99 M CA -0.128 55.252 55.300 0.134 0.000 1.061 99 M CB -0.586 32.089 32.600 0.126 0.000 1.723 99 M HN 0.899 nan 8.290 nan 0.000 0.449 100 G N 1.300 110.159 108.800 0.099 0.000 2.547 100 G HA2 0.561 4.465 3.960 -0.093 0.000 0.291 100 G HA3 0.561 4.465 3.960 -0.093 0.000 0.291 100 G C -0.574 174.369 174.900 0.071 0.000 1.211 100 G CA -0.331 44.817 45.100 0.079 0.000 0.950 100 G HN 0.718 nan 8.290 nan 0.000 0.504 101 S N -1.646 114.087 115.700 0.054 0.000 2.776 101 S HA 0.558 4.972 4.470 -0.093 0.000 0.292 101 S C -0.168 174.464 174.600 0.053 0.000 1.187 101 S CA -0.678 57.557 58.200 0.059 0.000 0.834 101 S CB 0.777 64.015 63.200 0.063 0.000 1.199 101 S HN 1.017 nan 8.310 nan 0.000 0.514 102 I N 0.626 121.231 120.570 0.058 0.000 2.836 102 I HA 0.385 4.499 4.170 -0.093 0.000 0.285 102 I C 1.311 177.489 176.117 0.102 0.000 1.174 102 I CA -0.025 61.312 61.300 0.062 0.000 1.405 102 I CB 0.509 38.539 38.000 0.050 0.000 1.385 102 I HN 0.954 nan 8.210 nan 0.000 0.594 103 E N 3.732 123.994 120.200 0.103 0.000 2.072 103 E HA 0.122 4.417 4.350 -0.093 0.000 0.190 103 E C 1.125 177.843 176.600 0.197 0.000 0.982 103 E CA 0.874 57.382 56.400 0.179 0.000 0.803 103 E CB -0.137 29.607 29.700 0.073 0.000 0.755 103 E HN 1.091 nan 8.360 nan 0.000 0.453 104 G N 0.519 109.361 108.800 0.070 0.000 2.804 104 G HA2 -0.216 3.689 3.960 -0.093 0.000 0.230 104 G HA3 -0.216 3.689 3.960 -0.093 0.000 0.230 104 G C -2.060 172.728 174.900 -0.186 0.000 1.386 104 G CA -0.116 44.961 45.100 -0.039 0.000 0.875 104 G HN 0.264 nan 8.290 nan 0.000 0.557 105 P HA 0.194 nan 4.420 nan 0.000 0.255 105 P C 0.525 177.297 177.300 -0.880 0.000 1.248 105 P CA 0.887 63.572 63.100 -0.691 0.000 0.807 105 P CB 0.022 31.170 31.700 -0.921 0.000 1.150 106 Y N -2.246 117.774 120.300 -0.466 0.000 2.524 106 Y HA 0.202 4.698 4.550 -0.090 0.000 0.266 106 Y C 0.879 176.525 175.900 -0.423 0.000 1.180 106 Y CA -1.084 56.579 58.100 -0.729 0.000 1.244 106 Y CB -0.313 37.343 38.460 -1.340 0.000 1.125 106 Y HN -0.137 nan 8.280 nan 0.000 0.524 107 Y N 1.953 121.968 120.300 -0.476 0.000 2.411 107 Y HA 0.413 4.907 4.550 -0.094 0.000 0.333 107 Y C -0.639 174.955 175.900 -0.510 0.000 1.186 107 Y CA -1.107 56.382 58.100 -1.018 0.000 1.381 107 Y CB 0.293 38.238 38.460 -0.858 0.000 1.273 107 Y HN 0.025 nan 8.280 nan 0.000 0.546 108 I N 5.632 125.477 120.570 -1.209 0.000 2.478 108 I HA 0.213 4.328 4.170 -0.093 0.000 0.287 108 I C -0.447 175.097 176.117 -0.955 0.000 1.042 108 I CA -0.660 60.154 61.300 -0.811 0.000 1.067 108 I CB 1.845 39.668 38.000 -0.295 0.000 1.233 108 I HN 0.621 nan 8.210 nan 0.000 0.431 109 E N 5.068 124.802 120.200 -0.777 0.000 2.408 109 E HA 0.165 4.459 4.350 -0.093 0.000 0.259 109 E C -0.071 176.432 176.600 -0.163 0.000 1.110 109 E CA 0.002 56.147 56.400 -0.425 0.000 0.929 109 E CB 0.288 29.878 29.700 -0.182 0.000 0.971 109 E HN 0.531 nan 8.360 nan 0.000 0.438 110 N N 0.649 119.264 118.700 -0.143 0.000 2.754 110 N HA -0.170 4.514 4.740 -0.093 0.000 0.248 110 N C -0.815 174.386 175.510 -0.516 0.000 1.093 110 N CA 0.921 53.849 53.050 -0.203 0.000 0.699 110 N CB -1.820 36.595 38.487 -0.121 0.000 1.016 110 N HN 0.487 nan 8.380 nan 0.000 0.552 111 S N -0.534 114.836 115.700 -0.549 0.000 2.572 111 S HA 0.395 4.809 4.470 -0.093 0.000 0.279 111 S C -2.261 171.920 174.600 -0.698 0.000 1.341 111 S CA -0.973 56.649 58.200 -0.963 0.000 1.043 111 S CB 1.021 64.054 63.200 -0.278 0.000 0.887 111 S HN -0.014 nan 8.310 nan 0.000 0.516 112 P HA 0.126 nan 4.420 nan 0.000 0.264 112 P C -0.302 176.859 177.300 -0.232 0.000 1.183 112 P CA 0.067 62.893 63.100 -0.456 0.000 0.763 112 P CB 0.239 31.689 31.700 -0.417 0.000 0.807 113 E N 1.828 121.934 120.200 -0.155 0.000 2.383 113 E HA 0.341 4.635 4.350 -0.093 0.000 0.264 113 E C -0.310 176.266 176.600 -0.040 0.000 1.050 113 E CA -0.106 56.248 56.400 -0.077 0.000 0.896 113 E CB 0.321 29.987 29.700 -0.056 0.000 0.982 113 E HN 0.332 nan 8.360 nan 0.000 0.424 114 L N 3.212 124.433 121.223 -0.004 0.000 2.393 114 L HA 0.523 4.807 4.340 -0.093 0.000 0.260 114 L C -2.346 174.550 176.870 0.042 0.000 1.002 114 L CA -2.424 52.430 54.840 0.022 0.000 0.818 114 L CB 1.906 43.990 42.059 0.041 0.000 1.369 114 L HN 0.422 nan 8.230 nan 0.000 0.412 115 P HA 0.095 nan 4.420 nan 0.000 0.274 115 P C 0.522 177.876 177.300 0.091 0.000 1.256 115 P CA -0.445 62.691 63.100 0.061 0.000 0.795 115 P CB 0.785 32.516 31.700 0.051 0.000 1.038 116 S N -0.322 115.437 115.700 0.099 0.000 2.387 116 S HA -0.196 4.219 4.470 -0.093 0.000 0.230 116 S C 0.831 175.522 174.600 0.151 0.000 1.035 116 S CA 1.156 59.440 58.200 0.139 0.000 1.014 116 S CB -0.608 62.663 63.200 0.118 0.000 0.836 116 S HN 0.537 nan 8.310 nan 0.000 0.466 117 K N 1.074 121.541 120.400 0.111 0.000 2.339 117 K HA 0.517 4.781 4.320 -0.093 0.000 0.264 117 K C -0.915 175.745 176.600 0.099 0.000 0.986 117 K CA -0.523 55.828 56.287 0.107 0.000 0.866 117 K CB 0.959 33.508 32.500 0.080 0.000 1.103 117 K HN 0.623 nan 8.250 nan 0.000 0.441 118 C N -0.007 119.361 119.300 0.115 0.000 3.321 118 C HA 0.703 5.108 4.460 -0.093 0.000 0.329 118 C C -0.604 174.450 174.990 0.108 0.000 1.394 118 C CA -0.909 58.170 59.018 0.101 0.000 1.291 118 C CB 1.195 28.995 27.740 0.100 0.000 1.606 118 C HN 0.793 nan 8.230 nan 0.000 0.463 119 T N 1.003 115.612 114.554 0.091 0.000 2.848 119 T HA 0.560 4.854 4.350 -0.093 0.000 0.285 119 T C -0.387 174.367 174.700 0.089 0.000 0.995 119 T CA -0.481 61.675 62.100 0.093 0.000 0.970 119 T CB 0.587 69.500 68.868 0.075 0.000 0.976 119 T HN 0.840 nan 8.240 nan 0.000 0.441 120 L N 4.891 126.176 121.223 0.103 0.000 2.529 120 L HA 0.233 4.518 4.340 -0.093 0.000 0.287 120 L C -1.778 175.139 176.870 0.077 0.000 1.241 120 L CA -1.529 53.368 54.840 0.095 0.000 0.857 120 L CB 0.072 42.194 42.059 0.105 0.000 1.113 120 L HN 0.565 nan 8.230 nan 0.000 0.504 121 P HA 0.100 nan 4.420 nan 0.000 0.268 121 P C -0.674 176.664 177.300 0.063 0.000 1.204 121 P CA 0.187 63.334 63.100 0.078 0.000 0.768 121 P CB 0.667 32.434 31.700 0.111 0.000 0.842 122 M N 0.272 119.904 119.600 0.054 0.000 2.603 122 M HA 0.576 5.000 4.480 -0.093 0.000 0.275 122 M C -1.037 175.288 176.300 0.041 0.000 1.226 122 M CA -1.109 54.217 55.300 0.042 0.000 0.870 122 M CB 2.321 34.946 32.600 0.042 0.000 1.716 122 M HN -0.044 nan 8.290 nan 0.000 0.482 123 R N 0.452 120.975 120.500 0.038 0.000 2.531 123 R HA 0.349 4.633 4.340 -0.093 0.000 0.260 123 R C 0.582 176.906 176.300 0.039 0.000 1.144 123 R CA -0.483 55.641 56.100 0.040 0.000 1.171 123 R CB 0.435 30.764 30.300 0.048 0.000 1.199 123 R HN 0.782 nan 8.270 nan 0.000 0.594 124 E N 0.978 121.200 120.200 0.037 0.000 2.107 124 E HA -0.173 4.121 4.350 -0.093 0.000 0.191 124 E C 1.200 177.821 176.600 0.034 0.000 0.982 124 E CA 1.094 57.513 56.400 0.033 0.000 0.809 124 E CB 0.134 29.851 29.700 0.029 0.000 0.756 124 E HN 0.435 nan 8.360 nan 0.000 0.459 125 E N 0.662 120.888 120.200 0.043 0.000 2.455 125 E HA -0.159 4.135 4.350 -0.093 0.000 0.202 125 E C 0.778 177.404 176.600 0.044 0.000 1.045 125 E CA 0.819 57.248 56.400 0.047 0.000 0.872 125 E CB 0.083 29.824 29.700 0.068 0.000 0.792 125 E HN 0.209 nan 8.360 nan 0.000 0.542 126 D N -0.638 119.786 120.400 0.040 0.000 2.422 126 D HA 0.006 4.591 4.640 -0.093 0.000 0.218 126 D C 0.977 177.293 176.300 0.027 0.000 1.047 126 D CA 0.217 54.238 54.000 0.035 0.000 0.885 126 D CB 0.115 40.938 40.800 0.038 0.000 1.035 126 D HN 0.201 nan 8.370 nan 0.000 0.502 127 E N 0.568 120.784 120.200 0.027 0.000 2.478 127 E HA -0.095 4.200 4.350 -0.093 0.000 0.198 127 E C 1.337 177.946 176.600 0.016 0.000 1.046 127 E CA 0.527 56.941 56.400 0.023 0.000 0.870 127 E CB 0.247 29.962 29.700 0.025 0.000 0.818 127 E HN -0.061 nan 8.360 nan 0.000 0.527 128 K N 0.399 120.808 120.400 0.014 0.000 2.404 128 K HA 0.057 4.321 4.320 -0.093 0.000 0.194 128 K C 0.074 176.674 176.600 -0.000 0.000 1.023 128 K CA 0.094 56.386 56.287 0.008 0.000 1.094 128 K CB 0.476 32.981 32.500 0.010 0.000 0.841 128 K HN -0.070 nan 8.250 nan 0.000 0.523 129 I N 1.312 121.880 120.570 -0.003 0.000 2.440 129 I HA 0.043 4.158 4.170 -0.093 0.000 0.294 129 I C 0.554 176.655 176.117 -0.025 0.000 0.995 129 I CA -0.442 60.847 61.300 -0.018 0.000 1.306 129 I CB 1.004 38.991 38.000 -0.021 0.000 1.407 129 I HN 0.007 nan 8.210 nan 0.000 0.501 130 T N 7.288 121.818 114.554 -0.039 0.000 2.908 130 T HA 0.159 4.454 4.350 -0.093 0.000 0.301 130 T C -2.339 172.328 174.700 -0.054 0.000 1.019 130 T CA -0.629 61.447 62.100 -0.041 0.000 1.152 130 T CB 0.145 68.989 68.868 -0.041 0.000 0.966 130 T HN 0.280 nan 8.240 nan 0.000 0.540 131 P HA 0.284 nan 4.420 nan 0.000 0.271 131 P C -1.050 176.188 177.300 -0.102 0.000 1.218 131 P CA -0.589 62.475 63.100 -0.059 0.000 0.780 131 P CB 0.424 32.091 31.700 -0.055 0.000 0.901 132 L N 3.999 125.172 121.223 -0.083 0.000 2.343 132 L HA 0.409 4.693 4.340 -0.093 0.000 0.278 132 L C -1.221 175.619 176.870 -0.051 0.000 0.996 132 L CA -0.477 54.316 54.840 -0.078 0.000 0.831 132 L CB 1.574 43.609 42.059 -0.040 0.000 1.232 132 L HN 0.019 nan 8.230 nan 0.000 0.413 133 V N 6.059 125.874 119.914 -0.166 0.000 2.311 133 V HA 0.334 4.399 4.120 -0.093 0.000 0.275 133 V C -0.550 175.613 176.094 0.114 0.000 1.022 133 V CA -0.327 61.909 62.300 -0.108 0.000 0.830 133 V CB 0.708 32.274 31.823 -0.429 0.000 1.012 133 V HN 0.635 nan 8.190 nan 0.000 0.452 134 F N 4.581 124.579 119.950 0.080 0.000 2.361 134 F HA 0.690 5.161 4.527 -0.094 0.000 0.364 134 F C 0.379 176.327 175.800 0.246 0.000 1.117 134 F CA 0.056 58.155 58.000 0.165 0.000 1.071 134 F CB 1.224 40.331 39.000 0.177 0.000 1.188 134 F HN 0.453 nan 8.300 nan 0.000 0.464 135 S N 3.144 118.661 115.700 -0.304 0.000 2.600 135 S HA 1.003 5.418 4.470 -0.093 0.000 0.300 135 S C -0.147 174.078 174.600 -0.626 0.000 1.087 135 S CA -0.352 57.644 58.200 -0.339 0.000 0.965 135 S CB 1.765 64.867 63.200 -0.162 0.000 1.089 135 S HN 1.149 nan 8.310 nan 0.000 0.496 136 G N 0.383 108.611 108.800 -0.953 0.000 2.344 136 G HA2 0.442 4.346 3.960 -0.093 0.000 0.282 136 G HA3 0.442 4.346 3.960 -0.093 0.000 0.282 136 G C -2.296 172.008 174.900 -0.994 0.000 1.281 136 G CA -0.649 43.959 45.100 -0.821 0.000 0.877 136 G HN 0.656 nan 8.290 nan 0.000 0.494 137 Q N -0.719 118.835 119.800 -0.410 0.000 2.331 137 Q HA 0.607 4.891 4.340 -0.093 0.000 0.272 137 Q C -1.250 174.867 176.000 0.194 0.000 1.062 137 Q CA -0.737 55.006 55.803 -0.099 0.000 0.806 137 Q CB 2.683 31.362 28.738 -0.099 0.000 1.312 137 Q HN 0.577 nan 8.270 nan 0.000 0.431 138 V N 3.211 123.318 119.914 0.322 0.000 2.406 138 V HA 0.532 4.596 4.120 -0.093 0.000 0.272 138 V C 0.278 176.472 176.094 0.167 0.000 1.043 138 V CA -0.109 62.380 62.300 0.314 0.000 0.915 138 V CB 0.774 32.787 31.823 0.317 0.000 0.988 138 V HN 0.934 nan 8.190 nan 0.000 0.466 139 T N 0.426 115.063 114.554 0.137 0.000 2.864 139 T HA 0.617 4.912 4.350 -0.093 0.000 0.289 139 T C -0.660 174.086 174.700 0.077 0.000 1.082 139 T CA -0.793 61.356 62.100 0.082 0.000 1.009 139 T CB 2.211 71.106 68.868 0.044 0.000 1.234 139 T HN 0.646 nan 8.240 nan 0.000 0.526 140 D N 0.306 120.738 120.400 0.054 0.000 2.511 140 D HA 0.232 4.816 4.640 -0.093 0.000 0.276 140 D C 1.307 177.631 176.300 0.039 0.000 1.220 140 D CA -0.929 53.099 54.000 0.047 0.000 1.077 140 D CB -0.038 40.785 40.800 0.038 0.000 1.126 140 D HN 0.279 nan 8.370 nan 0.000 0.583 141 L N -0.255 120.988 121.223 0.034 0.000 2.191 141 L HA -0.034 4.251 4.340 -0.093 0.000 0.212 141 L C 1.425 178.306 176.870 0.018 0.000 1.103 141 L CA 1.544 56.401 54.840 0.027 0.000 0.769 141 L CB -1.015 41.059 42.059 0.026 0.000 0.908 141 L HN 0.407 nan 8.230 nan 0.000 0.438 142 D N -1.110 119.299 120.400 0.016 0.000 2.339 142 D HA 0.210 4.795 4.640 -0.093 0.000 0.217 142 D C 1.679 177.983 176.300 0.006 0.000 1.050 142 D CA 0.917 54.922 54.000 0.010 0.000 0.856 142 D CB 0.453 41.258 40.800 0.010 0.000 0.922 142 D HN 0.298 nan 8.370 nan 0.000 0.518 143 G N 0.910 109.716 108.800 0.009 0.000 2.159 143 G HA2 -0.275 3.629 3.960 -0.093 0.000 0.227 143 G HA3 -0.275 3.629 3.960 -0.093 0.000 0.227 143 G C -0.042 174.862 174.900 0.007 0.000 0.986 143 G CA -0.443 44.659 45.100 0.003 0.000 0.651 143 G HN 0.333 nan 8.290 nan 0.000 0.523 144 N N 1.158 119.866 118.700 0.013 0.000 2.440 144 N HA 0.452 5.137 4.740 -0.093 0.000 0.265 144 N C 1.067 176.592 175.510 0.024 0.000 1.239 144 N CA 0.713 53.772 53.050 0.016 0.000 0.909 144 N CB 0.807 39.305 38.487 0.018 0.000 1.066 144 N HN 0.539 nan 8.380 nan 0.000 0.474 145 G N 1.653 110.465 108.800 0.021 0.000 2.559 145 G HA2 0.244 4.149 3.960 -0.093 0.000 0.235 145 G HA3 0.244 4.149 3.960 -0.093 0.000 0.235 145 G C -0.420 174.506 174.900 0.043 0.000 1.266 145 G CA -0.355 44.764 45.100 0.032 0.000 0.847 145 G HN 0.457 nan 8.290 nan 0.000 0.583 146 L N 1.400 122.660 121.223 0.062 0.000 2.372 146 L HA 0.531 4.815 4.340 -0.093 0.000 0.274 146 L C 0.632 177.542 176.870 0.065 0.000 0.988 146 L CA -0.876 54.002 54.840 0.062 0.000 0.833 146 L CB 1.725 43.828 42.059 0.073 0.000 1.236 146 L HN 0.671 nan 8.230 nan 0.000 0.410 147 A N 1.902 124.752 122.820 0.050 0.000 2.351 147 A HA 0.605 4.869 4.320 -0.093 0.000 0.257 147 A C 1.138 178.750 177.584 0.048 0.000 1.087 147 A CA 0.507 52.573 52.037 0.049 0.000 0.798 147 A CB 0.495 19.517 19.000 0.036 0.000 1.033 147 A HN 1.138 nan 8.150 nan 0.000 0.488 148 G N -0.643 108.186 108.800 0.048 0.000 2.176 148 G HA2 0.182 4.087 3.960 -0.093 0.000 0.252 148 G HA3 0.182 4.087 3.960 -0.093 0.000 0.252 148 G C 0.415 175.343 174.900 0.047 0.000 1.024 148 G CA 0.554 45.679 45.100 0.042 0.000 0.755 148 G HN 2.066 nan 8.290 nan 0.000 0.507 149 A N -0.494 122.366 122.820 0.066 0.000 2.310 149 A HA 0.794 5.058 4.320 -0.093 0.000 0.299 149 A C 0.318 177.939 177.584 0.062 0.000 1.147 149 A CA -0.061 52.019 52.037 0.070 0.000 0.818 149 A CB 0.834 19.898 19.000 0.105 0.000 1.096 149 A HN 0.384 nan 8.150 nan 0.000 0.495 150 K N 0.888 121.307 120.400 0.031 0.000 2.324 150 K HA 0.600 4.864 4.320 -0.093 0.000 0.253 150 K C -1.517 175.065 176.600 -0.030 0.000 0.932 150 K CA -0.527 55.768 56.287 0.014 0.000 0.799 150 K CB 2.398 34.905 32.500 0.012 0.000 1.154 150 K HN 0.385 nan 8.250 nan 0.000 0.425 151 V N 3.100 122.986 119.914 -0.046 0.000 2.349 151 V HA 0.203 4.268 4.120 -0.093 0.000 0.284 151 V C -0.672 175.417 176.094 -0.009 0.000 1.014 151 V CA -0.817 61.414 62.300 -0.115 0.000 0.826 151 V CB 1.177 32.848 31.823 -0.252 0.000 1.009 151 V HN 0.729 nan 8.190 nan 0.000 0.431 152 E N 4.120 124.350 120.200 0.050 0.000 2.152 152 E HA 0.448 4.743 4.350 -0.093 0.000 0.285 152 E C -0.857 175.928 176.600 0.309 0.000 1.043 152 E CA -0.544 55.974 56.400 0.197 0.000 0.839 152 E CB 1.851 31.718 29.700 0.278 0.000 1.069 152 E HN 0.421 nan 8.360 nan 0.000 0.399 153 L N 5.443 126.850 121.223 0.308 0.000 2.341 153 L HA 0.616 4.900 4.340 -0.093 0.000 0.278 153 L C -1.703 175.470 176.870 0.505 0.000 1.005 153 L CA -0.496 54.522 54.840 0.297 0.000 0.818 153 L CB 0.577 42.732 42.059 0.159 0.000 1.259 153 L HN 0.601 nan 8.230 nan 0.000 0.418 154 W N 5.573 127.018 121.300 0.241 0.000 3.256 154 W HA 0.765 5.373 4.660 -0.086 0.000 0.324 154 W C -1.517 175.250 176.519 0.413 0.000 1.196 154 W CA -0.560 56.942 57.345 0.262 0.000 1.206 154 W CB 0.658 30.289 29.460 0.286 0.000 1.385 154 W HN 0.904 nan 8.180 nan 0.000 0.522 155 H N 1.275 120.527 119.070 0.304 0.000 2.932 155 H HA 0.746 5.250 4.556 -0.087 0.000 0.307 155 H C -1.413 173.731 175.328 -0.307 0.000 1.391 155 H CA -0.854 55.215 56.048 0.036 0.000 1.130 155 H CB 0.878 30.568 29.762 -0.119 0.000 1.836 155 H HN 0.919 nan 8.280 nan 0.000 0.522 156 A N 0.937 123.464 122.820 -0.488 0.000 2.271 156 A HA 0.342 4.607 4.320 -0.093 0.000 0.288 156 A C -0.021 177.461 177.584 -0.169 0.000 1.094 156 A CA 0.046 51.688 52.037 -0.658 0.000 0.828 156 A CB 0.236 18.808 19.000 -0.713 0.000 1.091 156 A HN 0.772 nan 8.150 nan 0.000 0.493 157 D N -0.248 120.069 120.400 -0.139 0.000 2.440 157 D HA 0.025 4.609 4.640 -0.093 0.000 0.269 157 D C 0.618 176.893 176.300 -0.042 0.000 1.249 157 D CA -0.268 53.713 54.000 -0.031 0.000 1.055 157 D CB 0.072 40.883 40.800 0.018 0.000 1.104 157 D HN 0.422 nan 8.370 nan 0.000 0.561 158 N N -1.192 117.497 118.700 -0.019 0.000 2.520 158 N HA -0.102 4.582 4.740 -0.093 0.000 0.185 158 N C 0.325 175.805 175.510 -0.050 0.000 1.068 158 N CA 0.626 53.655 53.050 -0.036 0.000 0.911 158 N CB -0.032 38.442 38.487 -0.021 0.000 0.961 158 N HN 0.271 nan 8.380 nan 0.000 0.446 159 D N -0.920 119.440 120.400 -0.067 0.000 2.349 159 D HA 0.152 4.737 4.640 -0.093 0.000 0.215 159 D C 1.056 177.092 176.300 -0.441 0.000 1.016 159 D CA 0.739 54.633 54.000 -0.177 0.000 0.870 159 D CB -0.129 40.650 40.800 -0.035 0.000 0.917 159 D HN 0.318 nan 8.370 nan 0.000 0.524 160 G N 0.532 109.155 108.800 -0.295 0.000 2.143 160 G HA2 -0.300 3.605 3.960 -0.093 0.000 0.248 160 G HA3 -0.300 3.605 3.960 -0.093 0.000 0.248 160 G C -0.094 174.592 174.900 -0.357 0.000 0.991 160 G CA -0.027 44.898 45.100 -0.291 0.000 0.689 160 G HN 0.379 nan 8.290 nan 0.000 0.522 161 Y N -1.184 119.095 120.300 -0.036 0.000 2.387 161 Y HA 0.655 5.154 4.550 -0.084 0.000 0.330 161 Y C 0.503 176.317 175.900 -0.143 0.000 1.133 161 Y CA -1.325 56.769 58.100 -0.011 0.000 1.152 161 Y CB 1.136 39.636 38.460 0.067 0.000 1.215 161 Y HN 0.126 nan 8.280 nan 0.000 0.466 162 Y N 0.600 120.990 120.300 0.149 0.000 2.361 162 Y HA 0.253 4.752 4.550 -0.085 0.000 0.332 162 Y C 0.402 176.373 175.900 0.118 0.000 1.101 162 Y CA -0.987 57.168 58.100 0.092 0.000 1.137 162 Y CB 1.566 40.011 38.460 -0.025 0.000 1.207 162 Y HN 0.584 nan 8.280 nan 0.000 0.463 163 S N 1.866 117.691 115.700 0.209 0.000 2.560 163 S HA 0.073 4.487 4.470 -0.093 0.000 0.284 163 S C 0.162 174.767 174.600 0.009 0.000 1.327 163 S CA -0.171 58.043 58.200 0.024 0.000 1.055 163 S CB 0.830 63.998 63.200 -0.052 0.000 0.868 163 S HN 0.907 nan 8.310 nan 0.000 0.506 164 Q N -0.617 119.060 119.800 -0.205 0.000 2.324 164 Q HA -0.208 4.076 4.340 -0.093 0.000 0.200 164 Q C -0.443 175.181 176.000 -0.625 0.000 0.645 164 Q CA 1.862 57.410 55.803 -0.426 0.000 1.377 164 Q CB -1.740 26.667 28.738 -0.553 0.000 1.486 164 Q HN 0.882 nan 8.270 nan 0.000 0.796 165 F N -0.715 119.215 119.950 -0.032 0.000 2.815 165 F HA 0.592 5.064 4.527 -0.092 0.000 0.323 165 F C 0.205 176.004 175.800 -0.002 0.000 1.151 165 F CA 0.187 58.209 58.000 0.036 0.000 1.191 165 F CB 1.765 40.847 39.000 0.138 0.000 1.069 165 F HN 0.086 nan 8.300 nan 0.000 0.514 166 A N 0.193 123.015 122.820 0.004 0.000 2.513 166 A HA 0.553 4.818 4.320 -0.093 0.000 0.285 166 A C -2.381 175.083 177.584 -0.200 0.000 1.047 166 A CA -0.908 51.048 52.037 -0.137 0.000 0.864 166 A CB 0.836 19.662 19.000 -0.289 0.000 1.373 166 A HN -0.022 nan 8.150 nan 0.000 0.403 167 P HA -0.137 nan 4.420 nan 0.000 0.226 167 P C 1.105 178.364 177.300 -0.070 0.000 1.153 167 P CA 1.443 64.487 63.100 -0.092 0.000 0.777 167 P CB -0.153 31.517 31.700 -0.049 0.000 0.794 168 H N -1.175 117.831 119.070 -0.107 0.000 2.529 168 H HA 0.092 4.590 4.556 -0.095 0.000 0.277 168 H C 0.430 175.725 175.328 -0.055 0.000 0.999 168 H CA 0.159 56.161 56.048 -0.078 0.000 1.256 168 H CB -0.740 28.974 29.762 -0.079 0.000 1.402 168 H HN 0.137 nan 8.280 nan 0.000 0.566 169 L N 2.726 123.700 121.223 -0.415 0.000 2.312 169 L HA 0.323 4.608 4.340 -0.093 0.000 0.281 169 L C -2.113 174.658 176.870 -0.166 0.000 1.070 169 L CA -2.164 52.500 54.840 -0.292 0.000 0.805 169 L CB 1.067 42.924 42.059 -0.336 0.000 1.174 169 L HN -0.043 nan 8.230 nan 0.000 0.434 170 P HA -0.057 nan 4.420 nan 0.000 0.262 170 P C 0.453 177.674 177.300 -0.132 0.000 1.182 170 P CA -0.026 63.030 63.100 -0.074 0.000 0.761 170 P CB 0.445 32.138 31.700 -0.011 0.000 0.795 171 E N 1.857 121.924 120.200 -0.222 0.000 2.265 171 E HA -0.188 4.107 4.350 -0.093 0.000 0.196 171 E C 0.110 176.309 176.600 -0.668 0.000 0.996 171 E CA 1.102 57.208 56.400 -0.489 0.000 0.832 171 E CB -0.339 28.985 29.700 -0.626 0.000 0.756 171 E HN 0.533 nan 8.360 nan 0.000 0.491 172 W N 1.862 123.146 121.300 -0.028 0.000 3.015 172 W HA 0.309 4.912 4.660 -0.095 0.000 0.429 172 W C 0.138 176.654 176.519 -0.005 0.000 0.976 172 W CA -0.963 56.374 57.345 -0.013 0.000 2.086 172 W CB 0.066 29.518 29.460 -0.015 0.000 1.125 172 W HN -0.077 nan 8.180 nan 0.000 0.721 173 N N 2.207 120.963 118.700 0.092 0.000 2.411 173 N HA -0.023 4.661 4.740 -0.093 0.000 0.265 173 N C 0.723 176.254 175.510 0.036 0.000 1.266 173 N CA 0.627 53.707 53.050 0.050 0.000 0.889 173 N CB 0.366 38.848 38.487 -0.009 0.000 1.069 173 N HN 0.274 nan 8.380 nan 0.000 0.476 174 L N 1.017 122.242 121.223 0.004 0.000 3.865 174 L HA -0.290 3.994 4.340 -0.093 0.000 0.408 174 L C -0.384 176.485 176.870 -0.002 0.000 1.209 174 L CA 0.738 55.495 54.840 -0.138 0.000 0.940 174 L CB -1.435 40.353 42.059 -0.452 0.000 1.971 174 L HN 0.640 nan 8.230 nan 0.000 0.899 175 R N -0.200 120.399 120.500 0.166 0.000 2.575 175 R HA 0.805 5.089 4.340 -0.093 0.000 0.293 175 R C 0.210 176.635 176.300 0.209 0.000 0.983 175 R CA -0.065 56.208 56.100 0.289 0.000 0.887 175 R CB 2.155 32.735 30.300 0.467 0.000 1.184 175 R HN 0.115 nan 8.270 nan 0.000 0.445 176 G N -0.006 108.896 108.800 0.170 0.000 2.673 176 G HA2 0.327 4.231 3.960 -0.093 0.000 0.292 176 G HA3 0.327 4.231 3.960 -0.093 0.000 0.292 176 G C -1.378 173.560 174.900 0.064 0.000 1.450 176 G CA -0.480 44.659 45.100 0.065 0.000 0.837 176 G HN 0.342 nan 8.290 nan 0.000 0.505 177 T N 0.108 114.658 114.554 -0.008 0.000 2.770 177 T HA 0.563 4.858 4.350 -0.093 0.000 0.297 177 T C -0.313 174.398 174.700 0.018 0.000 0.997 177 T CA -0.456 61.652 62.100 0.013 0.000 0.949 177 T CB 0.085 68.948 68.868 -0.009 0.000 0.941 177 T HN 0.311 nan 8.240 nan 0.000 0.457 178 I N 6.180 126.774 120.570 0.040 0.000 2.416 178 I HA 0.295 4.409 4.170 -0.093 0.000 0.288 178 I C 0.344 176.494 176.117 0.056 0.000 1.051 178 I CA -0.678 60.657 61.300 0.058 0.000 1.375 178 I CB 0.876 38.927 38.000 0.085 0.000 1.407 178 I HN 0.564 nan 8.210 nan 0.000 0.516 179 I N 6.511 127.120 120.570 0.065 0.000 2.308 179 I HA 0.311 4.425 4.170 -0.093 0.000 0.293 179 I C 0.796 176.977 176.117 0.106 0.000 1.078 179 I CA -0.368 60.973 61.300 0.068 0.000 1.292 179 I CB -0.079 37.949 38.000 0.047 0.000 1.423 179 I HN 0.593 nan 8.210 nan 0.000 0.493 180 A N 5.990 128.889 122.820 0.132 0.000 2.407 180 A HA 0.298 4.562 4.320 -0.093 0.000 0.248 180 A C 0.537 178.195 177.584 0.124 0.000 1.082 180 A CA -0.481 51.669 52.037 0.188 0.000 0.785 180 A CB 0.227 19.378 19.000 0.251 0.000 1.020 180 A HN 0.773 nan 8.150 nan 0.000 0.489 181 D N 0.987 121.453 120.400 0.110 0.000 2.356 181 D HA 0.084 4.669 4.640 -0.093 0.000 0.258 181 D C 0.555 176.890 176.300 0.058 0.000 1.279 181 D CA 0.179 54.221 54.000 0.069 0.000 1.016 181 D CB 0.072 40.903 40.800 0.051 0.000 1.107 181 D HN 0.469 nan 8.370 nan 0.000 0.544 182 E N -0.960 119.264 120.200 0.041 0.000 2.204 182 E HA -0.105 4.190 4.350 -0.093 0.000 0.194 182 E C 1.530 178.150 176.600 0.033 0.000 0.989 182 E CA 1.045 57.465 56.400 0.034 0.000 0.824 182 E CB -0.061 29.654 29.700 0.025 0.000 0.756 182 E HN 0.431 nan 8.360 nan 0.000 0.477 183 E N -0.797 119.421 120.200 0.029 0.000 2.442 183 E HA 0.081 4.375 4.350 -0.093 0.000 0.195 183 E C 0.971 177.593 176.600 0.038 0.000 1.030 183 E CA 0.728 57.142 56.400 0.022 0.000 0.869 183 E CB 0.532 30.235 29.700 0.004 0.000 0.857 183 E HN 0.309 nan 8.360 nan 0.000 0.505 184 G N 2.167 111.005 108.800 0.064 0.000 2.130 184 G HA2 -0.268 3.637 3.960 -0.093 0.000 0.216 184 G HA3 -0.268 3.637 3.960 -0.093 0.000 0.216 184 G C 0.009 174.992 174.900 0.139 0.000 0.999 184 G CA -0.047 45.122 45.100 0.114 0.000 0.686 184 G HN 0.164 nan 8.290 nan 0.000 0.515 185 R N -0.652 119.884 120.500 0.061 0.000 2.536 185 R HA 0.752 5.037 4.340 -0.093 0.000 0.279 185 R C -0.098 176.217 176.300 0.026 0.000 1.001 185 R CA -0.654 55.397 56.100 -0.082 0.000 1.027 185 R CB 0.932 31.158 30.300 -0.123 0.000 1.096 185 R HN 0.566 nan 8.270 nan 0.000 0.502 186 Y N -2.064 118.269 120.300 0.055 0.000 2.597 186 Y HA 0.531 5.024 4.550 -0.095 0.000 0.340 186 Y C -0.980 174.953 175.900 0.056 0.000 1.097 186 Y CA -1.319 56.829 58.100 0.079 0.000 1.037 186 Y CB 1.856 40.398 38.460 0.138 0.000 1.305 186 Y HN 0.561 nan 8.280 nan 0.000 0.463 187 E N 2.555 122.895 120.200 0.234 0.000 2.432 187 E HA 0.489 4.783 4.350 -0.093 0.000 0.272 187 E C -2.104 174.640 176.600 0.240 0.000 0.937 187 E CA -0.419 56.093 56.400 0.186 0.000 0.812 187 E CB 1.123 30.883 29.700 0.100 0.000 1.377 187 E HN 0.788 nan 8.360 nan 0.000 0.399 188 I N 3.428 124.190 120.570 0.319 0.000 2.382 188 I HA 0.234 4.348 4.170 -0.093 0.000 0.286 188 I C 0.229 176.490 176.117 0.240 0.000 1.002 188 I CA -0.725 60.751 61.300 0.293 0.000 1.135 188 I CB 1.950 40.179 38.000 0.381 0.000 1.288 188 I HN 0.374 nan 8.210 nan 0.000 0.448 189 T N 2.701 117.351 114.554 0.160 0.000 2.795 189 T HA 0.624 4.919 4.350 -0.093 0.000 0.282 189 T C -0.301 174.467 174.700 0.113 0.000 0.980 189 T CA -0.173 61.992 62.100 0.109 0.000 1.012 189 T CB 1.745 70.643 68.868 0.050 0.000 0.936 189 T HN 0.745 nan 8.240 nan 0.000 0.457 190 T N 2.839 117.454 114.554 0.103 0.000 2.564 190 T HA 0.693 4.987 4.350 -0.093 0.000 0.265 190 T C -0.953 173.789 174.700 0.071 0.000 0.908 190 T CA -0.359 61.817 62.100 0.127 0.000 1.166 190 T CB 0.492 69.508 68.868 0.246 0.000 1.497 190 T HN 0.950 nan 8.240 nan 0.000 0.484 191 I N -0.159 120.468 120.570 0.094 0.000 2.957 191 I HA 0.682 4.796 4.170 -0.093 0.000 0.310 191 I C -0.376 175.653 176.117 -0.147 0.000 1.063 191 I CA -1.251 60.046 61.300 -0.005 0.000 1.033 191 I CB 1.936 39.949 38.000 0.022 0.000 1.230 191 I HN 0.646 nan 8.210 nan 0.000 0.447 192 Q N 3.849 123.500 119.800 -0.248 0.000 2.296 192 Q HA 0.381 4.665 4.340 -0.093 0.000 0.262 192 Q C -2.303 173.490 176.000 -0.345 0.000 0.981 192 Q CA -1.774 53.743 55.803 -0.477 0.000 0.905 192 Q CB 0.832 29.175 28.738 -0.660 0.000 1.186 192 Q HN 0.435 nan 8.270 nan 0.000 0.399 193 P HA 0.053 nan 4.420 nan 0.000 0.272 193 P C -1.173 176.035 177.300 -0.154 0.000 1.223 193 P CA -0.147 62.850 63.100 -0.172 0.000 0.784 193 P CB 0.754 32.346 31.700 -0.180 0.000 0.923 194 A N 3.622 126.393 122.820 -0.082 0.000 2.366 194 A HA 0.466 4.731 4.320 -0.093 0.000 0.249 194 A C -2.062 175.573 177.584 0.084 0.000 1.084 194 A CA -1.288 50.740 52.037 -0.016 0.000 0.794 194 A CB -1.480 17.517 19.000 -0.006 0.000 1.034 194 A HN 0.417 nan 8.150 nan 0.000 0.491 195 P HA 0.082 nan 4.420 nan 0.000 0.269 195 P C -0.990 176.598 177.300 0.480 0.000 1.211 195 P CA 0.504 63.844 63.100 0.399 0.000 0.781 195 P CB 0.157 32.152 31.700 0.491 0.000 0.877 196 Y N 0.957 121.486 120.300 0.381 0.000 2.360 196 Y HA 0.363 4.855 4.550 -0.097 0.000 0.337 196 Y C -0.063 175.802 175.900 -0.059 0.000 1.039 196 Y CA -0.597 57.618 58.100 0.191 0.000 1.109 196 Y CB 1.408 40.026 38.460 0.263 0.000 1.201 196 Y HN 0.264 nan 8.280 nan 0.000 0.458 197 Q N 7.325 126.417 119.800 -1.181 0.000 2.322 197 Q HA 0.434 4.719 4.340 -0.093 0.000 0.265 197 Q C -0.806 174.516 176.000 -1.129 0.000 0.985 197 Q CA -0.991 53.900 55.803 -1.521 0.000 0.849 197 Q CB 1.016 28.479 28.738 -2.125 0.000 1.274 197 Q HN 0.824 nan 8.270 nan 0.000 0.449 198 I N 2.666 122.901 120.570 -0.558 0.000 2.587 198 I HA 0.220 4.335 4.170 -0.093 0.000 0.284 198 I C -2.114 173.877 176.117 -0.210 0.000 1.134 198 I CA -2.003 59.196 61.300 -0.169 0.000 1.410 198 I CB -0.305 37.738 38.000 0.072 0.000 1.392 198 I HN 0.390 nan 8.210 nan 0.000 0.545 199 P HA -0.039 nan 4.420 nan 0.000 0.257 199 P C 0.684 177.961 177.300 -0.038 0.000 1.162 199 P CA 0.563 63.617 63.100 -0.076 0.000 0.762 199 P CB 0.454 32.161 31.700 0.012 0.000 0.753 200 T N 0.429 114.951 114.554 -0.053 0.000 2.995 200 T HA -0.080 4.214 4.350 -0.093 0.000 0.269 200 T C 0.946 175.663 174.700 0.029 0.000 1.091 200 T CA 1.185 63.276 62.100 -0.015 0.000 1.128 200 T CB -0.269 68.586 68.868 -0.022 0.000 0.891 200 T HN 0.392 nan 8.240 nan 0.000 0.492 201 D N 0.847 121.263 120.400 0.026 0.000 2.333 201 D HA 0.161 4.745 4.640 -0.093 0.000 0.208 201 D C 1.336 177.663 176.300 0.044 0.000 0.984 201 D CA 0.155 54.176 54.000 0.035 0.000 0.873 201 D CB -0.288 40.526 40.800 0.024 0.000 0.935 201 D HN 0.393 nan 8.370 nan 0.000 0.521 202 G N 0.974 109.803 108.800 0.048 0.000 2.616 202 G HA2 0.206 4.111 3.960 -0.093 0.000 0.268 202 G HA3 0.206 4.111 3.960 -0.093 0.000 0.268 202 G C -1.622 173.326 174.900 0.080 0.000 1.213 202 G CA -0.861 44.263 45.100 0.039 0.000 0.926 202 G HN -0.080 nan 8.290 nan 0.000 0.523 203 P HA -0.072 nan 4.420 nan 0.000 0.216 203 P C 1.983 179.516 177.300 0.388 0.000 1.150 203 P CA 1.614 64.750 63.100 0.059 0.000 0.837 203 P CB 0.057 31.476 31.700 -0.467 0.000 0.786 204 T N -1.077 113.656 114.554 0.298 0.000 2.777 204 T HA -0.065 4.230 4.350 -0.093 0.000 0.266 204 T C 2.044 177.049 174.700 0.508 0.000 1.040 204 T CA 1.754 64.194 62.100 0.566 0.000 1.141 204 T CB -1.242 67.924 68.868 0.496 0.000 0.868 204 T HN 0.180 nan 8.240 nan 0.000 0.444 205 G N 0.816 109.793 108.800 0.295 0.000 2.418 205 G HA2 -0.249 3.655 3.960 -0.093 0.000 0.217 205 G HA3 -0.249 3.655 3.960 -0.093 0.000 0.217 205 G C 1.435 176.446 174.900 0.185 0.000 1.158 205 G CA 0.963 46.174 45.100 0.185 0.000 0.771 205 G HN 0.553 nan 8.290 nan 0.000 0.545 206 Q N -0.733 119.200 119.800 0.223 0.000 2.096 206 Q HA -0.168 4.117 4.340 -0.093 0.000 0.204 206 Q C 2.186 178.320 176.000 0.223 0.000 0.982 206 Q CA 1.520 57.446 55.803 0.204 0.000 0.850 206 Q CB -0.349 28.528 28.738 0.231 0.000 0.901 206 Q HN 0.424 nan 8.270 nan 0.000 0.422 207 F N 0.999 121.056 119.950 0.178 0.000 2.075 207 F HA -0.182 4.289 4.527 -0.093 0.000 0.297 207 F C 1.750 177.552 175.800 0.004 0.000 1.113 207 F CA 1.545 59.553 58.000 0.015 0.000 1.218 207 F CB -0.402 38.673 39.000 0.124 0.000 0.984 207 F HN 0.085 nan 8.300 nan 0.000 0.472 208 I N 0.413 120.972 120.570 -0.017 0.000 2.127 208 I HA -0.306 3.809 4.170 -0.093 0.000 0.241 208 I C 2.470 178.505 176.117 -0.137 0.000 1.075 208 I CA 1.959 63.184 61.300 -0.125 0.000 1.334 208 I CB -0.723 37.330 38.000 0.088 0.000 1.040 208 I HN 0.177 nan 8.210 nan 0.000 0.405 209 E N 1.518 121.690 120.200 -0.046 0.000 2.097 209 E HA -0.246 4.048 4.350 -0.093 0.000 0.196 209 E C 2.050 178.605 176.600 -0.076 0.000 1.000 209 E CA 1.858 58.230 56.400 -0.045 0.000 0.804 209 E CB -0.244 29.458 29.700 0.003 0.000 0.740 209 E HN 0.443 nan 8.360 nan 0.000 0.454 210 A N 0.379 123.146 122.820 -0.088 0.000 2.067 210 A HA -0.174 4.090 4.320 -0.093 0.000 0.219 210 A C 1.871 179.364 177.584 -0.151 0.000 1.158 210 A CA 1.543 53.520 52.037 -0.099 0.000 0.661 210 A CB -0.537 18.413 19.000 -0.083 0.000 0.801 210 A HN 0.546 nan 8.150 nan 0.000 0.452 211 Q N -2.090 117.574 119.800 -0.227 0.000 2.198 211 Q HA 0.192 4.477 4.340 -0.093 0.000 0.209 211 Q C -0.235 175.659 176.000 -0.177 0.000 0.848 211 Q CA 0.012 55.677 55.803 -0.231 0.000 0.974 211 Q CB 0.071 28.601 28.738 -0.347 0.000 1.115 211 Q HN 0.334 nan 8.270 nan 0.000 0.494 212 N N 0.184 118.793 118.700 -0.152 0.000 2.818 212 N HA -0.119 4.565 4.740 -0.093 0.000 0.250 212 N C -0.035 175.342 175.510 -0.223 0.000 1.108 212 N CA 1.086 54.052 53.050 -0.141 0.000 0.745 212 N CB -1.381 37.047 38.487 -0.098 0.000 1.104 212 N HN 0.619 nan 8.380 nan 0.000 0.557 213 G N -1.118 107.543 108.800 -0.232 0.000 2.543 213 G HA2 0.447 4.351 3.960 -0.093 0.000 0.290 213 G HA3 0.447 4.351 3.960 -0.093 0.000 0.290 213 G C -0.388 174.283 174.900 -0.382 0.000 1.310 213 G CA -0.329 44.598 45.100 -0.288 0.000 1.025 213 G HN 0.368 nan 8.290 nan 0.000 0.502 214 H N 0.160 119.269 119.070 0.065 0.000 2.511 214 H HA 0.279 4.781 4.556 -0.089 0.000 0.328 214 H C -1.952 173.340 175.328 -0.059 0.000 1.044 214 H CA -1.653 54.429 56.048 0.058 0.000 1.212 214 H CB 2.229 32.050 29.762 0.099 0.000 1.428 214 H HN 0.243 nan 8.280 nan 0.000 0.483 215 P HA 0.098 nan 4.420 nan 0.000 0.220 215 P C -0.829 176.190 177.300 -0.468 0.000 1.793 215 P CA -0.114 62.851 63.100 -0.225 0.000 0.917 215 P CB -0.495 31.038 31.700 -0.278 0.000 1.755 216 W N 0.609 121.661 121.300 -0.414 0.000 2.736 216 W HA 0.479 5.093 4.660 -0.077 0.000 0.335 216 W C 0.471 176.780 176.519 -0.350 0.000 1.059 216 W CA -0.653 56.311 57.345 -0.635 0.000 1.226 216 W CB 2.006 30.381 29.460 -1.807 0.000 1.416 216 W HN -0.244 nan 8.180 nan 0.000 0.505 217 R N 2.920 123.531 120.500 0.186 0.000 2.589 217 R HA 0.448 4.733 4.340 -0.093 0.000 0.293 217 R C -2.325 174.223 176.300 0.412 0.000 0.963 217 R CA -1.849 54.401 56.100 0.250 0.000 0.905 217 R CB 1.542 32.013 30.300 0.284 0.000 1.144 217 R HN 0.106 nan 8.270 nan 0.000 0.459 218 P HA -0.035 nan 4.420 nan 0.000 0.269 218 P C -0.527 177.127 177.300 0.589 0.000 1.217 218 P CA -0.109 63.291 63.100 0.501 0.000 0.783 218 P CB 0.472 32.384 31.700 0.354 0.000 0.898 219 A N 2.932 126.031 122.820 0.464 0.000 2.565 219 A HA 0.186 4.451 4.320 -0.093 0.000 0.237 219 A C 0.641 178.481 177.584 0.426 0.000 1.053 219 A CA 0.530 52.770 52.037 0.338 0.000 0.755 219 A CB -0.751 18.375 19.000 0.209 0.000 0.980 219 A HN 0.854 nan 8.150 nan 0.000 0.506 220 H N 0.399 119.553 119.070 0.139 0.000 3.085 220 H HA 0.494 4.995 4.556 -0.091 0.000 0.356 220 H C -1.847 173.302 175.328 -0.298 0.000 1.178 220 H CA -1.109 54.814 56.048 -0.209 0.000 1.214 220 H CB 0.288 29.771 29.762 -0.465 0.000 1.881 220 H HN 0.489 nan 8.280 nan 0.000 0.538 221 L N 2.918 123.883 121.223 -0.429 0.000 2.312 221 L HA 0.323 4.607 4.340 -0.093 0.000 0.281 221 L C 0.322 176.854 176.870 -0.563 0.000 1.070 221 L CA -0.681 53.895 54.840 -0.440 0.000 0.805 221 L CB 0.860 42.619 42.059 -0.500 0.000 1.174 221 L HN 0.520 nan 8.230 nan 0.000 0.434 222 H N 4.026 122.757 119.070 -0.565 0.000 2.458 222 H HA 0.597 5.098 4.556 -0.091 0.000 0.330 222 H C -0.868 173.978 175.328 -0.803 0.000 1.111 222 H CA -0.533 54.940 56.048 -0.959 0.000 1.245 222 H CB 2.117 30.517 29.762 -2.271 0.000 1.456 222 H HN 0.287 nan 8.280 nan 0.000 0.488 223 L N 3.771 124.735 121.223 -0.431 0.000 2.431 223 L HA 0.419 4.704 4.340 -0.093 0.000 0.266 223 L C -0.368 176.463 176.870 -0.065 0.000 0.978 223 L CA -0.258 54.464 54.840 -0.196 0.000 0.822 223 L CB 2.365 44.265 42.059 -0.265 0.000 1.310 223 L HN 0.471 nan 8.230 nan 0.000 0.409 224 I N 2.996 123.621 120.570 0.090 0.000 2.382 224 I HA 0.508 4.623 4.170 -0.093 0.000 0.286 224 I C -0.901 175.152 176.117 -0.107 0.000 1.002 224 I CA -0.802 60.499 61.300 0.001 0.000 1.135 224 I CB 1.876 39.879 38.000 0.005 0.000 1.288 224 I HN 0.205 nan 8.210 nan 0.000 0.448 225 V N 5.388 125.181 119.914 -0.203 0.000 2.448 225 V HA 0.592 4.656 4.120 -0.093 0.000 0.295 225 V C -0.013 176.022 176.094 -0.099 0.000 1.025 225 V CA -0.360 61.794 62.300 -0.243 0.000 0.859 225 V CB 1.704 33.219 31.823 -0.515 0.000 0.988 225 V HN 0.873 nan 8.190 nan 0.000 0.431 226 S N 3.199 118.869 115.700 -0.050 0.000 2.627 226 S HA 1.007 5.422 4.470 -0.093 0.000 0.283 226 S C -0.703 173.906 174.600 0.015 0.000 1.127 226 S CA -0.264 57.931 58.200 -0.008 0.000 0.863 226 S CB 2.510 65.708 63.200 -0.004 0.000 1.121 226 S HN 1.702 nan 8.310 nan 0.000 0.479 227 A N 0.771 123.605 122.820 0.025 0.000 2.605 227 A HA 0.826 5.091 4.320 -0.093 0.000 0.294 227 A C -3.383 174.218 177.584 0.029 0.000 1.062 227 A CA -1.481 50.576 52.037 0.034 0.000 0.682 227 A CB 0.441 19.471 19.000 0.049 0.000 1.278 227 A HN 0.605 nan 8.150 nan 0.000 0.410 228 P HA 0.304 nan 4.420 nan 0.000 0.261 228 P C 1.046 178.360 177.300 0.023 0.000 1.183 228 P CA 2.307 65.421 63.100 0.023 0.000 0.761 228 P CB 0.501 32.214 31.700 0.022 0.000 0.785 229 G N 1.454 110.266 108.800 0.020 0.000 2.155 229 G HA2 -0.226 3.678 3.960 -0.093 0.000 0.257 229 G HA3 -0.226 3.678 3.960 -0.093 0.000 0.257 229 G C 0.134 175.047 174.900 0.022 0.000 0.983 229 G CA 0.014 45.125 45.100 0.019 0.000 0.676 229 G HN 0.470 nan 8.290 nan 0.000 0.528 230 K N 0.432 120.846 120.400 0.024 0.000 2.203 230 K HA 0.471 4.735 4.320 -0.093 0.000 0.251 230 K C 0.105 176.719 176.600 0.023 0.000 0.944 230 K CA -0.912 55.392 56.287 0.027 0.000 0.829 230 K CB 1.654 34.175 32.500 0.035 0.000 1.125 230 K HN 0.424 nan 8.250 nan 0.000 0.430 231 E N 1.384 121.598 120.200 0.024 0.000 2.217 231 E HA 0.099 4.394 4.350 -0.093 0.000 0.279 231 E C -0.657 175.954 176.600 0.019 0.000 1.068 231 E CA -0.063 56.349 56.400 0.020 0.000 0.882 231 E CB 0.579 30.293 29.700 0.023 0.000 1.039 231 E HN 0.366 nan 8.360 nan 0.000 0.418 232 S N 2.422 118.126 115.700 0.007 0.000 2.569 232 S HA 0.079 4.493 4.470 -0.093 0.000 0.274 232 S C -0.421 174.176 174.600 -0.006 0.000 1.353 232 S CA -0.565 57.632 58.200 -0.006 0.000 1.023 232 S CB 1.388 64.578 63.200 -0.017 0.000 0.876 232 S HN 0.475 nan 8.310 nan 0.000 0.540 233 V N 2.693 122.594 119.914 -0.023 0.000 2.588 233 V HA 0.500 4.564 4.120 -0.093 0.000 0.304 233 V C -0.500 175.572 176.094 -0.038 0.000 1.042 233 V CA -0.383 61.912 62.300 -0.008 0.000 0.877 233 V CB 2.029 33.875 31.823 0.039 0.000 0.996 233 V HN 0.904 nan 8.190 nan 0.000 0.425 234 T N 5.393 119.939 114.554 -0.014 0.000 2.744 234 T HA 0.600 4.894 4.350 -0.093 0.000 0.291 234 T C -0.218 174.486 174.700 0.008 0.000 0.957 234 T CA 0.015 62.112 62.100 -0.004 0.000 1.002 234 T CB 1.155 70.025 68.868 0.003 0.000 0.919 234 T HN 0.905 nan 8.240 nan 0.000 0.468 235 T N 2.728 117.267 114.554 -0.025 0.000 2.754 235 T HA 0.545 4.839 4.350 -0.093 0.000 0.296 235 T C -1.745 172.857 174.700 -0.163 0.000 1.205 235 T CA -0.656 61.423 62.100 -0.036 0.000 1.009 235 T CB 1.761 70.659 68.868 0.050 0.000 1.368 235 T HN 0.574 nan 8.240 nan 0.000 0.509 236 Q N 0.779 120.433 119.800 -0.243 0.000 2.423 236 Q HA 0.703 4.988 4.340 -0.093 0.000 0.278 236 Q C -1.397 174.201 176.000 -0.669 0.000 1.097 236 Q CA -0.863 54.621 55.803 -0.532 0.000 0.809 236 Q CB 2.810 31.153 28.738 -0.659 0.000 1.391 236 Q HN 0.488 nan 8.270 nan 0.000 0.428 237 L N 1.399 122.103 121.223 -0.864 0.000 2.354 237 L HA 0.613 4.897 4.340 -0.093 0.000 0.269 237 L C -1.240 174.950 176.870 -1.133 0.000 1.005 237 L CA -0.772 53.536 54.840 -0.886 0.000 0.819 237 L CB 1.147 42.765 42.059 -0.735 0.000 1.311 237 L HN 0.608 nan 8.230 nan 0.000 0.423 238 Y N 0.489 120.479 120.300 -0.517 0.000 2.753 238 Y HA 0.621 5.110 4.550 -0.101 0.000 0.324 238 Y C -0.804 174.675 175.900 -0.703 0.000 1.147 238 Y CA -0.833 56.995 58.100 -0.452 0.000 1.173 238 Y CB 1.385 39.754 38.460 -0.152 0.000 1.361 238 Y HN 0.175 nan 8.280 nan 0.000 0.545 239 F N 0.441 120.485 119.950 0.156 0.000 2.539 239 F HA 0.361 4.868 4.527 -0.033 0.000 0.328 239 F C -0.143 175.691 175.800 0.056 0.000 1.148 239 F CA -1.300 56.740 58.000 0.066 0.000 0.940 239 F CB 1.647 40.660 39.000 0.022 0.000 1.194 239 F HN 0.193 nan 8.300 nan 0.000 0.438 240 K N 1.961 122.465 120.400 0.173 0.000 2.530 240 K HA 0.294 4.558 4.320 -0.093 0.000 0.280 240 K C 1.229 177.883 176.600 0.090 0.000 1.004 240 K CA 1.548 57.897 56.287 0.103 0.000 1.071 240 K CB 0.099 32.647 32.500 0.079 0.000 0.876 240 K HN 0.952 nan 8.250 nan 0.000 0.487 241 G N 2.495 111.322 108.800 0.045 0.000 2.299 241 G HA2 -0.272 3.632 3.960 -0.093 0.000 0.237 241 G HA3 -0.272 3.632 3.960 -0.093 0.000 0.237 241 G C 0.496 175.394 174.900 -0.004 0.000 1.027 241 G CA -0.040 45.066 45.100 0.010 0.000 0.619 241 G HN 1.051 nan 8.290 nan 0.000 0.513 242 G N 0.471 109.305 108.800 0.057 0.000 2.368 242 G HA2 0.369 4.274 3.960 -0.093 0.000 0.233 242 G HA3 0.369 4.274 3.960 -0.093 0.000 0.233 242 G C 0.117 174.992 174.900 -0.043 0.000 1.267 242 G CA 0.830 45.958 45.100 0.047 0.000 0.873 242 G HN 0.614 nan 8.290 nan 0.000 0.539 243 E N 0.288 120.400 120.200 -0.146 0.000 2.373 243 E HA 0.241 4.535 4.350 -0.093 0.000 0.267 243 E C -0.249 176.220 176.600 -0.218 0.000 1.032 243 E CA 0.210 56.363 56.400 -0.412 0.000 0.889 243 E CB 0.188 29.419 29.700 -0.782 0.000 0.984 243 E HN 0.584 nan 8.360 nan 0.000 0.425 244 W N 1.370 122.626 121.300 -0.073 0.000 1.619 244 W HA -0.301 4.303 4.660 -0.093 0.000 0.250 244 W C 0.835 177.329 176.519 -0.041 0.000 1.014 244 W CA -0.064 57.257 57.345 -0.040 0.000 0.427 244 W CB -2.083 27.399 29.460 0.036 0.000 2.027 244 W HN 0.517 nan 8.180 nan 0.000 1.216 245 I N 0.700 121.321 120.570 0.086 0.000 2.454 245 I HA -0.237 3.878 4.170 -0.093 0.000 0.254 245 I C 1.753 177.839 176.117 -0.052 0.000 1.156 245 I CA 1.819 63.105 61.300 -0.024 0.000 1.433 245 I CB -0.324 37.650 38.000 -0.044 0.000 1.082 245 I HN -0.024 nan 8.210 nan 0.000 0.432 246 D N 0.073 120.464 120.400 -0.015 0.000 2.355 246 D HA -0.015 4.569 4.640 -0.093 0.000 0.218 246 D C 0.818 177.132 176.300 0.023 0.000 1.004 246 D CA 0.601 54.590 54.000 -0.018 0.000 0.880 246 D CB 0.185 40.965 40.800 -0.034 0.000 0.911 246 D HN 0.309 nan 8.370 nan 0.000 0.528 247 S N 0.019 115.772 115.700 0.089 0.000 2.593 247 S HA 0.073 4.487 4.470 -0.093 0.000 0.178 247 S C -0.791 173.909 174.600 0.165 0.000 1.114 247 S CA -0.970 57.313 58.200 0.140 0.000 1.199 247 S CB 0.360 63.685 63.200 0.210 0.000 1.564 247 S HN -0.152 nan 8.310 nan 0.000 0.407 248 D N 1.567 122.003 120.400 0.061 0.000 2.382 248 D HA 0.078 4.662 4.640 -0.093 0.000 0.259 248 D C 1.232 177.524 176.300 -0.014 0.000 1.224 248 D CA 0.015 54.027 54.000 0.021 0.000 0.894 248 D CB 1.579 42.325 40.800 -0.089 0.000 1.127 248 D HN 0.173 nan 8.370 nan 0.000 0.487 249 V N 4.111 124.019 119.914 -0.011 0.000 2.688 249 V HA -0.188 3.877 4.120 -0.093 0.000 0.256 249 V C 1.696 177.669 176.094 -0.202 0.000 1.084 249 V CA 2.418 64.680 62.300 -0.063 0.000 1.103 249 V CB -0.391 31.392 31.823 -0.066 0.000 0.688 249 V HN 0.697 nan 8.190 nan 0.000 0.480 250 A N -1.392 121.315 122.820 -0.188 0.000 2.308 250 A HA 0.302 4.566 4.320 -0.093 0.000 0.217 250 A C 1.201 178.670 177.584 -0.192 0.000 1.216 250 A CA 0.733 52.639 52.037 -0.218 0.000 0.864 250 A CB -0.087 18.814 19.000 -0.166 0.000 0.902 250 A HN 0.893 nan 8.150 nan 0.000 0.499 251 S N -1.564 113.999 115.700 -0.229 0.000 3.549 251 S HA -0.239 4.175 4.470 -0.093 0.000 0.366 251 S C 0.857 175.312 174.600 -0.242 0.000 1.012 251 S CA 0.766 58.773 58.200 -0.322 0.000 1.141 251 S CB -1.828 60.961 63.200 -0.685 0.000 0.910 251 S HN 1.549 nan 8.310 nan 0.000 0.471 252 A N -0.039 122.693 122.820 -0.147 0.000 2.470 252 A HA 0.449 4.714 4.320 -0.093 0.000 0.251 252 A C 0.917 178.460 177.584 -0.069 0.000 1.245 252 A CA 0.526 52.532 52.037 -0.052 0.000 0.932 252 A CB 0.203 19.201 19.000 -0.005 0.000 1.037 252 A HN 0.780 nan 8.150 nan 0.000 0.522 253 T N -1.198 113.201 114.554 -0.259 0.000 2.909 253 T HA 0.649 4.944 4.350 -0.093 0.000 0.286 253 T C -0.488 174.080 174.700 -0.220 0.000 1.002 253 T CA -0.425 61.359 62.100 -0.526 0.000 1.074 253 T CB 1.518 69.914 68.868 -0.787 0.000 0.984 253 T HN 0.231 nan 8.240 nan 0.000 0.495 254 K N 2.614 122.939 120.400 -0.125 0.000 2.464 254 K HA 0.393 4.658 4.320 -0.093 0.000 0.253 254 K C -2.276 174.320 176.600 -0.007 0.000 0.933 254 K CA -2.370 53.901 56.287 -0.027 0.000 0.801 254 K CB 2.376 34.903 32.500 0.045 0.000 1.271 254 K HN 0.180 nan 8.250 nan 0.000 0.430 255 P HA -0.160 nan 4.420 nan 0.000 0.218 255 P C 0.262 177.594 177.300 0.053 0.000 1.148 255 P CA 1.219 64.327 63.100 0.013 0.000 0.822 255 P CB 0.338 32.043 31.700 0.008 0.000 0.784 256 E N -0.913 119.330 120.200 0.072 0.000 2.333 256 E HA -0.068 4.226 4.350 -0.093 0.000 0.198 256 E C 1.360 178.061 176.600 0.169 0.000 1.007 256 E CA 0.745 57.212 56.400 0.111 0.000 0.845 256 E CB -0.683 29.084 29.700 0.111 0.000 0.766 256 E HN 0.294 nan 8.360 nan 0.000 0.507 257 L N 0.238 121.544 121.223 0.138 0.000 2.769 257 L HA 0.295 4.580 4.340 -0.093 0.000 0.240 257 L C 0.036 176.944 176.870 0.064 0.000 1.163 257 L CA -0.265 54.632 54.840 0.095 0.000 0.962 257 L CB 0.347 42.506 42.059 0.167 0.000 1.258 257 L HN 0.006 nan 8.230 nan 0.000 0.513 258 I N 1.277 121.899 120.570 0.087 0.000 2.315 258 I HA 0.201 4.315 4.170 -0.093 0.000 0.291 258 I C -0.172 175.949 176.117 0.006 0.000 1.006 258 I CA -0.348 60.980 61.300 0.046 0.000 1.265 258 I CB 1.253 39.286 38.000 0.055 0.000 1.387 258 I HN -0.001 nan 8.210 nan 0.000 0.475 259 L N 5.723 126.885 121.223 -0.102 0.000 2.375 259 L HA 0.322 4.606 4.340 -0.093 0.000 0.271 259 L C -0.104 176.801 176.870 0.058 0.000 1.107 259 L CA -0.182 54.638 54.840 -0.033 0.000 0.806 259 L CB 0.763 42.722 42.059 -0.166 0.000 1.146 259 L HN 0.536 nan 8.230 nan 0.000 0.447 260 D N 2.747 123.208 120.400 0.102 0.000 2.412 260 D HA 0.334 4.919 4.640 -0.093 0.000 0.276 260 D C -2.507 173.871 176.300 0.130 0.000 1.196 260 D CA -1.701 52.366 54.000 0.111 0.000 0.905 260 D CB 0.899 41.745 40.800 0.078 0.000 1.081 260 D HN 0.087 nan 8.370 nan 0.000 0.502 261 P HA 0.182 nan 4.420 nan 0.000 0.271 261 P C -0.610 176.773 177.300 0.138 0.000 1.216 261 P CA -0.336 62.868 63.100 0.175 0.000 0.776 261 P CB 0.632 32.457 31.700 0.207 0.000 0.881 262 K N 1.760 122.251 120.400 0.152 0.000 2.159 262 K HA 0.368 4.632 4.320 -0.093 0.000 0.266 262 K C -0.140 176.566 176.600 0.177 0.000 0.975 262 K CA -0.372 55.993 56.287 0.130 0.000 0.865 262 K CB 0.669 33.229 32.500 0.099 0.000 1.087 262 K HN 0.309 nan 8.250 nan 0.000 0.446 263 T N 1.426 116.057 114.554 0.129 0.000 2.794 263 T HA 0.299 4.593 4.350 -0.093 0.000 0.296 263 T C 0.718 175.506 174.700 0.146 0.000 0.949 263 T CA -0.495 61.692 62.100 0.145 0.000 1.101 263 T CB 1.085 70.002 68.868 0.082 0.000 0.905 263 T HN 0.627 nan 8.240 nan 0.000 0.516 264 G N 1.280 110.221 108.800 0.235 0.000 2.588 264 G HA2 0.217 4.122 3.960 -0.093 0.000 0.281 264 G HA3 0.217 4.122 3.960 -0.093 0.000 0.281 264 G C 0.433 175.387 174.900 0.091 0.000 1.236 264 G CA -0.616 44.555 45.100 0.118 0.000 0.969 264 G HN 0.627 nan 8.290 nan 0.000 0.504 265 D N -0.358 120.069 120.400 0.044 0.000 2.347 265 D HA -0.058 4.527 4.640 -0.093 0.000 0.215 265 D C 1.533 177.865 176.300 0.053 0.000 0.976 265 D CA 0.790 54.812 54.000 0.037 0.000 0.884 265 D CB 0.201 41.009 40.800 0.013 0.000 0.915 265 D HN 0.512 nan 8.370 nan 0.000 0.526 266 D N -0.407 120.045 120.400 0.086 0.000 2.355 266 D HA 0.041 4.625 4.640 -0.093 0.000 0.218 266 D C 1.605 177.956 176.300 0.085 0.000 1.004 266 D CA 0.679 54.734 54.000 0.091 0.000 0.880 266 D CB -0.421 40.457 40.800 0.130 0.000 0.911 266 D HN 0.131 nan 8.370 nan 0.000 0.528 267 G N 0.161 109.017 108.800 0.093 0.000 2.153 267 G HA2 -0.337 3.568 3.960 -0.093 0.000 0.252 267 G HA3 -0.337 3.568 3.960 -0.093 0.000 0.252 267 G C 0.070 175.010 174.900 0.068 0.000 0.994 267 G CA 0.297 45.439 45.100 0.070 0.000 0.698 267 G HN 0.469 nan 8.290 nan 0.000 0.521 268 K N -0.033 120.432 120.400 0.109 0.000 2.118 268 K HA 0.393 4.657 4.320 -0.093 0.000 0.264 268 K C 0.121 176.727 176.600 0.009 0.000 1.000 268 K CA -0.572 55.719 56.287 0.006 0.000 0.929 268 K CB 0.748 33.188 32.500 -0.100 0.000 1.021 268 K HN 0.294 nan 8.250 nan 0.000 0.463 269 N N 1.139 119.776 118.700 -0.106 0.000 2.455 269 N HA 0.193 4.877 4.740 -0.093 0.000 0.280 269 N C -1.439 173.975 175.510 -0.161 0.000 1.055 269 N CA -0.394 52.642 53.050 -0.024 0.000 0.961 269 N CB 0.599 39.086 38.487 -0.001 0.000 1.121 269 N HN 0.330 nan 8.380 nan 0.000 0.476 270 Y N 0.985 121.332 120.300 0.078 0.000 2.352 270 Y HA 0.594 5.090 4.550 -0.090 0.000 0.339 270 Y C -0.182 175.779 175.900 0.101 0.000 0.992 270 Y CA -0.748 57.402 58.100 0.084 0.000 1.100 270 Y CB 1.495 39.983 38.460 0.048 0.000 1.192 270 Y HN 0.139 nan 8.280 nan 0.000 0.458 271 V N 2.684 122.736 119.914 0.231 0.000 2.888 271 V HA 0.569 4.633 4.120 -0.093 0.000 0.309 271 V C -0.917 175.230 176.094 0.088 0.000 1.114 271 V CA -0.415 62.002 62.300 0.196 0.000 0.940 271 V CB 2.575 34.554 31.823 0.260 0.000 1.021 271 V HN 0.806 nan 8.190 nan 0.000 0.426 272 T N 5.699 120.268 114.554 0.025 0.000 2.779 272 T HA 0.592 4.886 4.350 -0.093 0.000 0.280 272 T C -1.628 173.022 174.700 -0.083 0.000 0.987 272 T CA -0.065 61.967 62.100 -0.113 0.000 0.966 272 T CB 0.876 69.677 68.868 -0.112 0.000 0.933 272 T HN 0.579 nan 8.240 nan 0.000 0.442 273 Y N 2.940 123.013 120.300 -0.378 0.000 2.396 273 Y HA 0.365 4.861 4.550 -0.091 0.000 0.332 273 Y C -0.383 175.259 175.900 -0.431 0.000 1.034 273 Y CA -0.800 57.104 58.100 -0.327 0.000 1.057 273 Y CB 1.379 39.743 38.460 -0.160 0.000 1.220 273 Y HN 0.606 nan 8.280 nan 0.000 0.440 274 N N 5.193 123.474 118.700 -0.698 0.000 2.473 274 N HA 0.378 5.062 4.740 -0.093 0.000 0.291 274 N C -1.551 173.656 175.510 -0.505 0.000 1.083 274 N CA -0.436 52.351 53.050 -0.439 0.000 0.951 274 N CB 1.140 39.438 38.487 -0.315 0.000 1.164 274 N HN 0.363 nan 8.380 nan 0.000 0.480 275 F N 1.083 121.139 119.950 0.177 0.000 2.421 275 F HA 0.358 4.829 4.527 -0.095 0.000 0.337 275 F C 0.299 176.158 175.800 0.098 0.000 1.105 275 F CA -0.844 57.264 58.000 0.180 0.000 1.049 275 F CB 1.364 40.499 39.000 0.224 0.000 1.139 275 F HN 0.011 nan 8.300 nan 0.000 0.479 276 V N 5.299 125.365 119.914 0.253 0.000 2.350 276 V HA 0.350 4.414 4.120 -0.093 0.000 0.285 276 V C -0.252 175.930 176.094 0.147 0.000 1.014 276 V CA -0.700 61.688 62.300 0.146 0.000 0.831 276 V CB 1.332 33.202 31.823 0.078 0.000 1.000 276 V HN 0.543 nan 8.190 nan 0.000 0.433 277 L N 3.727 125.022 121.223 0.121 0.000 2.295 277 L HA 0.551 4.835 4.340 -0.093 0.000 0.285 277 L C -0.057 176.853 176.870 0.067 0.000 1.035 277 L CA -0.651 54.245 54.840 0.094 0.000 0.806 277 L CB 1.628 43.737 42.059 0.083 0.000 1.214 277 L HN 0.540 nan 8.230 nan 0.000 0.426 278 D N 3.840 124.275 120.400 0.058 0.000 2.362 278 D HA 0.173 4.758 4.640 -0.093 0.000 0.242 278 D C -2.229 174.093 176.300 0.037 0.000 1.132 278 D CA -0.502 53.524 54.000 0.044 0.000 0.907 278 D CB 0.554 41.378 40.800 0.040 0.000 1.195 278 D HN 0.310 nan 8.370 nan 0.000 0.429 279 P HA 0.183 nan 4.420 nan 0.000 0.279 279 P C -0.985 176.329 177.300 0.023 0.000 1.239 279 P CA -0.497 62.619 63.100 0.026 0.000 0.789 279 P CB 1.055 32.768 31.700 0.023 0.000 0.933 280 A N 0.000 122.833 122.820 0.021 0.000 2.254 280 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 280 A CA 0.000 52.047 52.037 0.017 0.000 0.836 280 A CB 0.000 19.010 19.000 0.016 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486