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 1jft_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATIKDVAKRA NVSTTTVSHV INKTRFVAEE TRNAVWAAIK ELHYSPSAVA DATA SEQUENCE RSLKVNHTKS IGLLATSSEA AYFAEIIEAV EKNCFQKGYT LILGNAWNNL DATA SEQUENCE EKQRAYLSMM AQKRVDGLLV MCSEYPEPLL AMLEEYRHIP MVVMDAGEAK DATA SEQUENCE ADFTDAVIDN AFEGGYMAGR YLIERGHREI GVIPGPLERN TGAGRLAGFM DATA SEQUENCE KAMEEAMIKV PESWIVQGDF EPESGYRAMQ QILSQPHRPT AVFCGGDIMA DATA SEQUENCE MGALCAADEM GLRVPQDVSL IGYDNVRNAR YFTPALTTIH QPKDSLGETA DATA SEQUENCE FNMLLDRIVN KREEPQSIEV HPRLIERRSV ADGPFRDYRR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.713 177.584 0.215 0.000 1.274 2 A CA 0.000 52.130 52.037 0.155 0.000 0.836 2 A CB 0.000 19.078 19.000 0.129 0.000 0.831 3 T N -1.164 113.432 114.554 0.070 0.000 2.910 3 T HA 0.574 4.922 4.350 -0.003 0.000 0.287 3 T C 1.129 175.691 174.700 -0.229 0.000 1.050 3 T CA 0.132 62.267 62.100 0.059 0.000 1.011 3 T CB 1.033 69.921 68.868 0.033 0.000 1.195 3 T HN 1.040 nan 8.240 nan 0.000 0.540 4 I N 1.148 121.584 120.570 -0.222 0.000 2.264 4 I HA -0.079 4.089 4.170 -0.003 0.000 0.248 4 I C 2.403 178.366 176.117 -0.258 0.000 1.111 4 I CA 1.538 62.611 61.300 -0.377 0.000 1.382 4 I CB -0.075 37.818 38.000 -0.178 0.000 1.060 4 I HN 0.726 nan 8.210 nan 0.000 0.418 5 K N 0.563 120.875 120.400 -0.146 0.000 2.063 5 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 5 K C 1.682 178.215 176.600 -0.113 0.000 1.048 5 K CA 1.934 58.158 56.287 -0.105 0.000 0.928 5 K CB -0.186 32.277 32.500 -0.062 0.000 0.713 5 K HN 0.395 nan 8.250 nan 0.000 0.442 6 D N 0.074 120.401 120.400 -0.121 0.000 2.097 6 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 6 D C 1.958 178.182 176.300 -0.126 0.000 0.989 6 D CA 1.277 55.219 54.000 -0.098 0.000 0.827 6 D CB -0.357 40.405 40.800 -0.062 0.000 0.966 6 D HN 0.012 nan 8.370 nan 0.000 0.456 7 V N 1.756 121.539 119.914 -0.219 0.000 2.343 7 V HA -0.202 3.916 4.120 -0.003 0.000 0.247 7 V C 2.669 178.665 176.094 -0.163 0.000 1.051 7 V CA 1.657 63.827 62.300 -0.217 0.000 1.036 7 V CB -1.061 30.538 31.823 -0.374 0.000 0.654 7 V HN 0.157 nan 8.190 nan 0.000 0.451 8 A N 0.159 122.878 122.820 -0.168 0.000 1.892 8 A HA -0.318 4.000 4.320 -0.003 0.000 0.218 8 A C 2.368 179.900 177.584 -0.086 0.000 1.188 8 A CA 2.508 54.472 52.037 -0.123 0.000 0.631 8 A CB -0.569 18.365 19.000 -0.110 0.000 0.822 8 A HN 0.526 nan 8.150 nan 0.000 0.447 9 K N -0.993 119.361 120.400 -0.076 0.000 2.097 9 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 9 K C 2.257 178.830 176.600 -0.045 0.000 1.049 9 K CA 1.560 57.815 56.287 -0.053 0.000 0.933 9 K CB -0.100 32.373 32.500 -0.045 0.000 0.717 9 K HN 0.331 nan 8.250 nan 0.000 0.442 10 R N -0.283 120.186 120.500 -0.051 0.000 2.235 10 R HA 0.017 4.355 4.340 -0.003 0.000 0.213 10 R C 1.387 177.665 176.300 -0.036 0.000 1.059 10 R CA 1.272 57.350 56.100 -0.036 0.000 0.997 10 R CB 0.030 30.311 30.300 -0.032 0.000 0.884 10 R HN 0.229 nan 8.270 nan 0.000 0.462 11 A N -0.476 122.312 122.820 -0.053 0.000 2.252 11 A HA 0.199 4.517 4.320 -0.003 0.000 0.213 11 A C -0.159 177.398 177.584 -0.046 0.000 1.188 11 A CA 0.196 52.202 52.037 -0.052 0.000 0.863 11 A CB -0.091 18.861 19.000 -0.080 0.000 0.893 11 A HN 0.520 nan 8.150 nan 0.000 0.495 12 N N -1.176 117.497 118.700 -0.044 0.000 2.699 12 N HA -0.104 4.634 4.740 -0.003 0.000 0.257 12 N C -0.589 174.896 175.510 -0.041 0.000 1.077 12 N CA 0.764 53.792 53.050 -0.036 0.000 0.702 12 N CB -1.774 36.697 38.487 -0.027 0.000 0.886 12 N HN 0.911 nan 8.380 nan 0.000 0.549 13 V N -4.130 115.754 119.914 -0.050 0.000 3.253 13 V HA 0.820 4.938 4.120 -0.003 0.000 0.300 13 V C 0.462 176.524 176.094 -0.053 0.000 1.398 13 V CA -0.705 61.564 62.300 -0.052 0.000 1.067 13 V CB 1.676 33.458 31.823 -0.067 0.000 1.102 13 V HN 0.297 nan 8.190 nan 0.000 0.455 14 S N -0.005 115.669 115.700 -0.044 0.000 2.614 14 S HA 0.307 4.775 4.470 -0.003 0.000 0.265 14 S C 1.306 175.872 174.600 -0.056 0.000 1.303 14 S CA 0.467 58.643 58.200 -0.039 0.000 1.000 14 S CB 1.210 64.399 63.200 -0.019 0.000 0.935 14 S HN 1.863 nan 8.310 nan 0.000 0.551 15 T N -0.504 114.014 114.554 -0.060 0.000 2.867 15 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 15 T C 1.784 176.440 174.700 -0.074 0.000 1.057 15 T CA 1.626 63.677 62.100 -0.082 0.000 1.136 15 T CB -1.411 67.410 68.868 -0.079 0.000 0.874 15 T HN 0.650 nan 8.240 nan 0.000 0.466 16 T N 2.002 116.533 114.554 -0.038 0.000 2.665 16 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 16 T C 2.186 176.915 174.700 0.048 0.000 1.035 16 T CA 2.038 64.133 62.100 -0.009 0.000 1.151 16 T CB -1.037 67.871 68.868 0.068 0.000 0.862 16 T HN 0.503 nan 8.240 nan 0.000 0.438 17 T N 1.609 116.191 114.554 0.048 0.000 2.652 17 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 17 T C 2.118 176.794 174.700 -0.040 0.000 1.039 17 T CA 1.188 63.311 62.100 0.039 0.000 1.153 17 T CB -0.578 68.275 68.868 -0.025 0.000 0.863 17 T HN 0.123 nan 8.240 nan 0.000 0.428 18 V N 1.491 121.341 119.914 -0.106 0.000 2.252 18 V HA -0.213 3.905 4.120 -0.003 0.000 0.249 18 V C 2.736 178.728 176.094 -0.170 0.000 1.056 18 V CA 2.260 64.454 62.300 -0.177 0.000 1.022 18 V CB -0.958 30.746 31.823 -0.199 0.000 0.641 18 V HN 0.614 nan 8.190 nan 0.000 0.445 19 S N -1.249 114.361 115.700 -0.151 0.000 2.400 19 S HA -0.278 4.190 4.470 -0.003 0.000 0.232 19 S C 1.971 176.450 174.600 -0.202 0.000 1.025 19 S CA 1.680 59.776 58.200 -0.173 0.000 0.993 19 S CB -0.515 62.555 63.200 -0.217 0.000 0.808 19 S HN 0.743 nan 8.310 nan 0.000 0.478 20 H N 0.506 119.521 119.070 -0.092 0.000 2.395 20 H HA 0.023 4.577 4.556 -0.004 0.000 0.299 20 H C 2.505 177.771 175.328 -0.104 0.000 1.070 20 H CA 1.730 57.731 56.048 -0.078 0.000 1.356 20 H CB -0.497 29.224 29.762 -0.069 0.000 1.401 20 H HN 0.539 nan 8.280 nan 0.000 0.524 21 V N -0.616 119.254 119.914 -0.075 0.000 2.488 21 V HA -0.088 4.030 4.120 -0.003 0.000 0.246 21 V C 2.300 178.283 176.094 -0.185 0.000 1.046 21 V CA 1.038 63.232 62.300 -0.177 0.000 1.053 21 V CB -0.672 30.922 31.823 -0.381 0.000 0.679 21 V HN 0.196 nan 8.190 nan 0.000 0.458 22 I N 1.527 121.961 120.570 -0.227 0.000 2.286 22 I HA -0.200 3.968 4.170 -0.003 0.000 0.248 22 I C 1.932 178.058 176.117 0.016 0.000 1.115 22 I CA 2.273 63.496 61.300 -0.129 0.000 1.392 22 I CB -0.348 37.601 38.000 -0.086 0.000 1.065 22 I HN 0.518 nan 8.210 nan 0.000 0.418 23 N N 0.212 118.910 118.700 -0.003 0.000 2.203 23 N HA 0.082 4.820 4.740 -0.003 0.000 0.207 23 N C -0.064 175.482 175.510 0.060 0.000 1.130 23 N CA -0.117 52.951 53.050 0.030 0.000 0.861 23 N CB 0.531 39.016 38.487 -0.003 0.000 1.005 23 N HN 0.064 nan 8.380 nan 0.000 0.507 24 K N -0.408 120.035 120.400 0.071 0.000 2.960 24 K HA -0.217 4.101 4.320 -0.003 0.000 0.259 24 K C 0.911 177.573 176.600 0.105 0.000 1.025 24 K CA 0.903 57.242 56.287 0.087 0.000 0.756 24 K CB -1.564 30.991 32.500 0.091 0.000 1.221 24 K HN 0.176 nan 8.250 nan 0.000 0.483 25 T N -0.296 114.342 114.554 0.140 0.000 3.118 25 T HA -0.036 4.312 4.350 -0.003 0.000 0.260 25 T C 0.404 175.235 174.700 0.218 0.000 1.139 25 T CA 0.928 63.137 62.100 0.183 0.000 1.085 25 T CB -0.038 68.933 68.868 0.172 0.000 0.934 25 T HN 0.532 nan 8.240 nan 0.000 0.518 26 R N -0.838 119.758 120.500 0.159 0.000 2.709 26 R HA 0.313 4.651 4.340 -0.003 0.000 0.270 26 R C -1.532 174.782 176.300 0.023 0.000 1.038 26 R CA -0.916 55.194 56.100 0.016 0.000 0.872 26 R CB -0.155 29.983 30.300 -0.270 0.000 1.259 26 R HN 0.063 nan 8.270 nan 0.000 0.473 27 F N 2.963 122.872 119.950 -0.069 0.000 2.538 27 F HA 0.438 4.963 4.527 -0.004 0.000 0.371 27 F C -0.971 174.794 175.800 -0.058 0.000 1.087 27 F CA 0.569 58.543 58.000 -0.043 0.000 1.250 27 F CB 0.922 39.903 39.000 -0.031 0.000 1.110 27 F HN 0.217 nan 8.300 nan 0.000 0.570 28 V N 6.103 125.412 119.914 -1.008 0.000 2.709 28 V HA 0.608 4.726 4.120 -0.003 0.000 0.308 28 V C 0.020 175.474 176.094 -1.067 0.000 1.062 28 V CA -0.981 60.862 62.300 -0.762 0.000 0.901 28 V CB 1.268 32.868 31.823 -0.371 0.000 1.003 28 V HN 1.110 nan 8.190 nan 0.000 0.425 29 A N 2.474 124.924 122.820 -0.617 0.000 2.555 29 A HA 0.146 4.464 4.320 -0.003 0.000 0.233 29 A C 1.241 178.683 177.584 -0.236 0.000 1.060 29 A CA 0.444 52.288 52.037 -0.321 0.000 0.759 29 A CB 0.010 18.972 19.000 -0.064 0.000 0.995 29 A HN 1.028 nan 8.150 nan 0.000 0.506 30 E N 0.592 120.727 120.200 -0.109 0.000 2.013 30 E HA -0.272 4.076 4.350 -0.003 0.000 0.202 30 E C 1.937 178.523 176.600 -0.023 0.000 1.018 30 E CA 1.782 58.158 56.400 -0.041 0.000 0.834 30 E CB -0.170 29.544 29.700 0.023 0.000 0.770 30 E HN 0.944 nan 8.360 nan 0.000 0.459 31 E N -0.309 119.887 120.200 -0.007 0.000 2.233 31 E HA -0.239 4.109 4.350 -0.003 0.000 0.199 31 E C 1.820 178.408 176.600 -0.020 0.000 1.004 31 E CA 1.799 58.198 56.400 -0.001 0.000 0.819 31 E CB -0.245 29.457 29.700 0.005 0.000 0.738 31 E HN 0.141 nan 8.360 nan 0.000 0.478 32 T N 0.735 115.257 114.554 -0.053 0.000 2.770 32 T HA -0.105 4.243 4.350 -0.003 0.000 0.258 32 T C 1.817 176.459 174.700 -0.096 0.000 1.039 32 T CA 1.288 63.342 62.100 -0.077 0.000 1.143 32 T CB -0.265 68.544 68.868 -0.099 0.000 0.866 32 T HN 0.256 nan 8.240 nan 0.000 0.428 33 R N 1.387 121.817 120.500 -0.117 0.000 2.113 33 R HA -0.150 4.188 4.340 -0.003 0.000 0.244 33 R C 2.064 178.349 176.300 -0.024 0.000 1.142 33 R CA 2.179 58.203 56.100 -0.126 0.000 0.953 33 R CB -0.414 29.840 30.300 -0.078 0.000 0.860 33 R HN 0.501 nan 8.270 nan 0.000 0.438 34 N N -0.288 118.448 118.700 0.060 0.000 2.013 34 N HA -0.195 4.543 4.740 -0.003 0.000 0.195 34 N C 1.899 177.470 175.510 0.102 0.000 1.051 34 N CA 1.269 54.401 53.050 0.137 0.000 0.851 34 N CB -0.308 38.231 38.487 0.088 0.000 1.044 34 N HN 0.345 nan 8.380 nan 0.000 0.422 35 A N 1.001 123.839 122.820 0.029 0.000 1.927 35 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 35 A C 2.436 180.013 177.584 -0.013 0.000 1.185 35 A CA 1.578 53.620 52.037 0.009 0.000 0.639 35 A CB -1.025 17.965 19.000 -0.017 0.000 0.820 35 A HN 0.158 nan 8.150 nan 0.000 0.451 36 V N -2.391 117.473 119.914 -0.084 0.000 2.295 36 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 36 V C 2.241 178.263 176.094 -0.121 0.000 1.049 36 V CA 1.909 64.103 62.300 -0.176 0.000 1.024 36 V CB -0.996 30.622 31.823 -0.342 0.000 0.648 36 V HN 0.806 nan 8.190 nan 0.000 0.447 37 W N -0.101 121.189 121.300 -0.017 0.000 2.335 37 W HA -0.199 4.461 4.660 -0.001 0.000 0.311 37 W C 2.627 179.139 176.519 -0.013 0.000 1.213 37 W CA 1.188 58.528 57.345 -0.009 0.000 1.274 37 W CB -0.402 29.051 29.460 -0.012 0.000 1.148 37 W HN 0.225 nan 8.180 nan 0.000 0.498 38 A N 0.551 123.515 122.820 0.240 0.000 1.892 38 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 38 A C 1.980 179.619 177.584 0.092 0.000 1.188 38 A CA 2.782 54.896 52.037 0.128 0.000 0.631 38 A CB -1.419 17.628 19.000 0.078 0.000 0.822 38 A HN 0.271 nan 8.150 nan 0.000 0.447 39 A N -0.325 122.531 122.820 0.060 0.000 1.877 39 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 39 A C 2.139 179.758 177.584 0.058 0.000 1.186 39 A CA 1.453 53.507 52.037 0.027 0.000 0.620 39 A CB -0.607 18.375 19.000 -0.029 0.000 0.822 39 A HN 0.490 nan 8.150 nan 0.000 0.443 40 I N -0.756 119.874 120.570 0.100 0.000 2.248 40 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 40 I C 2.247 178.480 176.117 0.194 0.000 1.107 40 I CA 1.522 62.939 61.300 0.196 0.000 1.373 40 I CB -0.243 37.959 38.000 0.335 0.000 1.055 40 I HN 0.219 nan 8.210 nan 0.000 0.418 41 K N 0.744 121.229 120.400 0.143 0.000 2.044 41 K HA -0.092 4.226 4.320 -0.003 0.000 0.204 41 K C 1.888 178.447 176.600 -0.068 0.000 1.049 41 K CA 1.121 57.413 56.287 0.008 0.000 0.945 41 K CB -0.540 31.950 32.500 -0.016 0.000 0.724 41 K HN 0.301 nan 8.250 nan 0.000 0.440 42 E N 0.778 120.983 120.200 0.009 0.000 2.023 42 E HA -0.100 4.248 4.350 -0.003 0.000 0.196 42 E C 1.840 178.502 176.600 0.103 0.000 1.003 42 E CA 1.141 57.564 56.400 0.038 0.000 0.809 42 E CB -0.203 29.525 29.700 0.047 0.000 0.755 42 E HN 0.110 nan 8.360 nan 0.000 0.449 43 L N -0.190 121.097 121.223 0.105 0.000 2.450 43 L HA -0.072 4.266 4.340 -0.003 0.000 0.224 43 L C -0.033 176.992 176.870 0.258 0.000 1.149 43 L CA 0.503 55.434 54.840 0.151 0.000 0.816 43 L CB -0.897 41.227 42.059 0.108 0.000 0.932 43 L HN 0.377 nan 8.230 nan 0.000 0.449 44 H N -1.872 117.270 119.070 0.120 0.000 2.794 44 H HA -0.239 4.314 4.556 -0.004 0.000 0.334 44 H C -0.252 175.169 175.328 0.155 0.000 1.154 44 H CA 0.254 56.370 56.048 0.112 0.000 1.129 44 H CB -1.435 28.370 29.762 0.072 0.000 1.600 44 H HN 0.395 nan 8.280 nan 0.000 0.410 45 Y N 1.032 121.401 120.300 0.117 0.000 2.310 45 Y HA 0.490 5.038 4.550 -0.003 0.000 0.326 45 Y C -0.142 175.814 175.900 0.093 0.000 1.151 45 Y CA -0.174 57.982 58.100 0.093 0.000 1.195 45 Y CB 1.380 39.876 38.460 0.060 0.000 1.210 45 Y HN 0.315 nan 8.280 nan 0.000 0.483 46 S N 8.008 123.333 115.700 -0.625 0.000 2.774 46 S HA 0.459 4.927 4.470 -0.003 0.000 0.297 46 S C -2.758 171.321 174.600 -0.869 0.000 1.143 46 S CA -1.535 56.335 58.200 -0.551 0.000 1.090 46 S CB 0.545 63.626 63.200 -0.199 0.000 1.019 46 S HN 0.559 nan 8.310 nan 0.000 0.482 47 P HA 0.045 nan 4.420 nan 0.000 0.267 47 P C -0.944 176.222 177.300 -0.224 0.000 1.195 47 P CA 0.086 62.888 63.100 -0.497 0.000 0.773 47 P CB 0.439 32.023 31.700 -0.193 0.000 0.837 48 S N 1.472 117.127 115.700 -0.075 0.000 2.461 48 S HA 0.472 4.940 4.470 -0.003 0.000 0.322 48 S C 1.199 175.783 174.600 -0.027 0.000 1.063 48 S CA -0.191 57.984 58.200 -0.041 0.000 1.120 48 S CB 0.094 63.293 63.200 -0.003 0.000 0.968 48 S HN 0.430 nan 8.310 nan 0.000 0.467 49 A N 4.936 127.737 122.820 -0.032 0.000 2.070 49 A HA 0.016 4.334 4.320 -0.003 0.000 0.220 49 A C 1.908 179.480 177.584 -0.021 0.000 1.159 49 A CA 1.634 53.656 52.037 -0.025 0.000 0.656 49 A CB -0.690 18.299 19.000 -0.018 0.000 0.800 49 A HN 0.796 nan 8.150 nan 0.000 0.453 50 V N -0.280 119.627 119.914 -0.013 0.000 2.307 50 V HA -0.238 3.880 4.120 -0.003 0.000 0.245 50 V C 3.046 179.132 176.094 -0.013 0.000 1.045 50 V CA 1.916 64.211 62.300 -0.007 0.000 1.024 50 V CB -1.314 30.510 31.823 0.001 0.000 0.651 50 V HN 0.607 nan 8.190 nan 0.000 0.449 51 A N 0.259 123.073 122.820 -0.010 0.000 1.858 51 A HA -0.276 4.042 4.320 -0.003 0.000 0.216 51 A C 2.395 179.962 177.584 -0.029 0.000 1.190 51 A CA 2.248 54.278 52.037 -0.011 0.000 0.617 51 A CB -0.639 18.364 19.000 0.004 0.000 0.827 51 A HN 0.494 nan 8.150 nan 0.000 0.443 52 R N -0.097 120.381 120.500 -0.036 0.000 2.094 52 R HA -0.153 4.185 4.340 -0.003 0.000 0.239 52 R C 2.295 178.532 176.300 -0.105 0.000 1.137 52 R CA 2.150 58.211 56.100 -0.065 0.000 0.943 52 R CB -0.478 29.786 30.300 -0.059 0.000 0.850 52 R HN 0.459 nan 8.270 nan 0.000 0.433 53 S N 0.976 116.618 115.700 -0.097 0.000 2.400 53 S HA -0.142 4.326 4.470 -0.003 0.000 0.232 53 S C 1.798 176.342 174.600 -0.093 0.000 1.025 53 S CA 1.092 59.219 58.200 -0.122 0.000 0.993 53 S CB -0.258 62.907 63.200 -0.058 0.000 0.808 53 S HN 0.340 nan 8.310 nan 0.000 0.478 54 L N 0.908 122.097 121.223 -0.058 0.000 2.012 54 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 54 L C 2.607 179.447 176.870 -0.049 0.000 1.073 54 L CA 1.496 56.313 54.840 -0.039 0.000 0.748 54 L CB -0.238 41.806 42.059 -0.024 0.000 0.891 54 L HN 0.253 nan 8.230 nan 0.000 0.431 55 K N -0.503 119.859 120.400 -0.064 0.000 1.980 55 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 55 K C 1.854 178.402 176.600 -0.087 0.000 1.043 55 K CA 1.701 57.949 56.287 -0.064 0.000 0.938 55 K CB -0.426 32.037 32.500 -0.061 0.000 0.724 55 K HN 0.371 nan 8.250 nan 0.000 0.438 56 V N -0.197 119.627 119.914 -0.150 0.000 3.078 56 V HA -0.075 4.043 4.120 -0.003 0.000 0.265 56 V C 0.220 176.184 176.094 -0.217 0.000 1.122 56 V CA 1.268 63.438 62.300 -0.216 0.000 1.141 56 V CB -1.020 30.575 31.823 -0.380 0.000 0.735 56 V HN 0.501 nan 8.190 nan 0.000 0.498 57 N N 1.666 120.270 118.700 -0.161 0.000 2.780 57 N HA -0.205 4.533 4.740 -0.003 0.000 0.247 57 N C -0.193 175.331 175.510 0.024 0.000 1.076 57 N CA 1.295 54.311 53.050 -0.056 0.000 0.688 57 N CB -1.787 36.703 38.487 0.004 0.000 0.957 57 N HN 1.167 nan 8.380 nan 0.000 0.551 58 H N -3.902 115.174 119.070 0.009 0.000 3.139 58 H HA 0.308 4.863 4.556 -0.002 0.000 0.325 58 H C 0.215 175.534 175.328 -0.016 0.000 1.146 58 H CA -0.157 55.894 56.048 0.005 0.000 1.351 58 H CB 0.413 30.178 29.762 0.005 0.000 2.005 58 H HN 0.069 nan 8.280 nan 0.000 0.517 59 T N -0.719 113.946 114.554 0.185 0.000 3.022 59 T HA 0.077 4.425 4.350 -0.003 0.000 0.250 59 T C 0.757 175.485 174.700 0.047 0.000 1.060 59 T CA 0.153 62.311 62.100 0.097 0.000 1.013 59 T CB -0.112 68.797 68.868 0.068 0.000 0.982 59 T HN 0.590 nan 8.240 nan 0.000 0.508 60 K N 0.762 121.146 120.400 -0.026 0.000 3.125 60 K HA -0.103 4.215 4.320 -0.003 0.000 0.268 60 K C -0.763 175.732 176.600 -0.176 0.000 1.078 60 K CA 0.373 56.413 56.287 -0.412 0.000 0.775 60 K CB -2.087 30.187 32.500 -0.377 0.000 1.253 60 K HN 0.504 nan 8.250 nan 0.000 0.486 61 S N -0.240 115.496 115.700 0.060 0.000 2.536 61 S HA 0.775 5.243 4.470 -0.003 0.000 0.287 61 S C -0.544 174.192 174.600 0.228 0.000 1.101 61 S CA -0.799 57.491 58.200 0.150 0.000 0.950 61 S CB 1.560 64.817 63.200 0.094 0.000 1.056 61 S HN 0.270 nan 8.310 nan 0.000 0.481 62 I N 1.603 122.308 120.570 0.225 0.000 2.569 62 I HA 0.617 4.785 4.170 -0.003 0.000 0.296 62 I C 0.364 176.535 176.117 0.090 0.000 1.028 62 I CA -0.512 60.886 61.300 0.164 0.000 1.082 62 I CB 2.190 40.310 38.000 0.201 0.000 1.264 62 I HN 0.710 nan 8.210 nan 0.000 0.429 63 G N 5.401 114.225 108.800 0.040 0.000 2.478 63 G HA2 0.586 4.544 3.960 -0.003 0.000 0.317 63 G HA3 0.586 4.544 3.960 -0.003 0.000 0.317 63 G C -1.599 173.272 174.900 -0.047 0.000 1.259 63 G CA -0.413 44.683 45.100 -0.006 0.000 0.933 63 G HN 0.349 nan 8.290 nan 0.000 0.478 64 L N 3.291 124.465 121.223 -0.082 0.000 2.257 64 L HA 0.568 4.906 4.340 -0.003 0.000 0.290 64 L C -0.523 176.225 176.870 -0.204 0.000 1.044 64 L CA -1.165 53.603 54.840 -0.121 0.000 0.810 64 L CB 1.389 43.379 42.059 -0.116 0.000 1.193 64 L HN 0.355 nan 8.230 nan 0.000 0.425 65 L N 6.058 127.162 121.223 -0.197 0.000 2.417 65 L HA 0.692 5.030 4.340 -0.003 0.000 0.258 65 L C 0.221 176.928 176.870 -0.271 0.000 1.088 65 L CA 0.021 54.708 54.840 -0.255 0.000 0.975 65 L CB 0.216 42.173 42.059 -0.171 0.000 1.341 65 L HN 0.755 nan 8.230 nan 0.000 0.431 66 A N 2.269 124.879 122.820 -0.351 0.000 2.259 66 A HA 0.544 4.862 4.320 -0.003 0.000 0.278 66 A C 1.080 178.347 177.584 -0.529 0.000 1.107 66 A CA 0.218 51.987 52.037 -0.445 0.000 0.828 66 A CB 0.381 19.096 19.000 -0.474 0.000 1.111 66 A HN 0.640 nan 8.150 nan 0.000 0.498 67 T N -0.179 113.941 114.554 -0.722 0.000 2.901 67 T HA 0.229 4.577 4.350 -0.003 0.000 0.252 67 T C 0.803 174.913 174.700 -0.984 0.000 1.035 67 T CA 1.452 63.120 62.100 -0.720 0.000 1.142 67 T CB -0.134 68.315 68.868 -0.698 0.000 0.869 67 T HN 1.080 nan 8.240 nan 0.000 0.442 68 S N -0.297 114.815 115.700 -0.980 0.000 2.567 68 S HA 0.426 4.894 4.470 -0.003 0.000 0.270 68 S C -0.095 174.238 174.600 -0.445 0.000 1.152 68 S CA -0.107 57.542 58.200 -0.917 0.000 0.835 68 S CB 1.418 64.049 63.200 -0.949 0.000 1.115 68 S HN 0.160 nan 8.310 nan 0.000 0.459 69 S N 0.890 116.457 115.700 -0.223 0.000 2.603 69 S HA 0.290 4.758 4.470 -0.003 0.000 0.232 69 S C 1.063 175.687 174.600 0.039 0.000 1.016 69 S CA -0.211 57.946 58.200 -0.073 0.000 0.976 69 S CB 0.240 63.389 63.200 -0.084 0.000 0.921 69 S HN 0.664 nan 8.310 nan 0.000 0.516 70 E N 2.677 122.926 120.200 0.081 0.000 2.033 70 E HA 0.183 4.531 4.350 -0.003 0.000 0.189 70 E C 0.962 177.629 176.600 0.112 0.000 0.979 70 E CA 0.588 57.054 56.400 0.109 0.000 0.802 70 E CB -0.246 29.545 29.700 0.152 0.000 0.763 70 E HN 0.579 nan 8.360 nan 0.000 0.449 71 A N 1.285 124.191 122.820 0.145 0.000 2.592 71 A HA 0.062 4.380 4.320 -0.003 0.000 0.250 71 A C 1.427 179.036 177.584 0.042 0.000 1.017 71 A CA 0.815 52.903 52.037 0.085 0.000 0.794 71 A CB -0.040 18.987 19.000 0.044 0.000 0.917 71 A HN 0.387 nan 8.150 nan 0.000 0.515 72 A N 3.338 126.181 122.820 0.039 0.000 1.909 72 A HA -0.260 4.058 4.320 -0.003 0.000 0.221 72 A C 1.936 179.533 177.584 0.022 0.000 1.223 72 A CA 2.330 54.396 52.037 0.047 0.000 0.658 72 A CB -1.283 17.766 19.000 0.082 0.000 0.831 72 A HN 1.318 nan 8.150 nan 0.000 0.462 73 Y N -0.755 119.428 120.300 -0.195 0.000 2.014 73 Y HA -0.325 4.223 4.550 -0.003 0.000 0.270 73 Y C 2.239 178.034 175.900 -0.175 0.000 1.145 73 Y CA 2.410 60.340 58.100 -0.283 0.000 1.106 73 Y CB -0.613 37.507 38.460 -0.566 0.000 0.968 73 Y HN 0.336 nan 8.280 nan 0.000 0.484 74 F N 0.066 119.912 119.950 -0.174 0.000 2.091 74 F HA -0.359 4.166 4.527 -0.003 0.000 0.299 74 F C 2.672 178.352 175.800 -0.199 0.000 1.103 74 F CA 0.691 58.540 58.000 -0.252 0.000 1.228 74 F CB -0.824 38.077 39.000 -0.165 0.000 0.984 74 F HN 0.243 nan 8.300 nan 0.000 0.477 75 A N -0.170 122.697 122.820 0.077 0.000 2.024 75 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 75 A C 1.961 179.528 177.584 -0.027 0.000 1.164 75 A CA 1.945 53.993 52.037 0.018 0.000 0.643 75 A CB -0.698 18.319 19.000 0.028 0.000 0.806 75 A HN 0.494 nan 8.150 nan 0.000 0.451 76 E N -0.723 119.441 120.200 -0.059 0.000 2.158 76 E HA -0.005 4.343 4.350 -0.003 0.000 0.191 76 E C 1.776 178.318 176.600 -0.096 0.000 0.982 76 E CA 0.605 56.965 56.400 -0.068 0.000 0.823 76 E CB -0.123 29.541 29.700 -0.059 0.000 0.766 76 E HN 0.698 nan 8.360 nan 0.000 0.468 77 I N 0.772 121.254 120.570 -0.147 0.000 2.233 77 I HA -0.239 3.928 4.170 -0.003 0.000 0.243 77 I C 2.206 178.264 176.117 -0.099 0.000 1.093 77 I CA 0.878 62.090 61.300 -0.146 0.000 1.380 77 I CB -0.096 37.782 38.000 -0.203 0.000 1.067 77 I HN 0.102 nan 8.210 nan 0.000 0.413 78 I N 0.908 121.426 120.570 -0.086 0.000 2.118 78 I HA -0.358 3.810 4.170 -0.003 0.000 0.241 78 I C 2.599 178.673 176.117 -0.073 0.000 1.070 78 I CA 1.862 63.114 61.300 -0.080 0.000 1.327 78 I CB -0.416 37.536 38.000 -0.079 0.000 1.034 78 I HN 0.290 nan 8.210 nan 0.000 0.405 79 E N 1.241 121.402 120.200 -0.065 0.000 2.209 79 E HA -0.246 4.102 4.350 -0.003 0.000 0.196 79 E C 2.121 178.678 176.600 -0.071 0.000 0.993 79 E CA 1.285 57.647 56.400 -0.063 0.000 0.819 79 E CB -0.018 29.652 29.700 -0.050 0.000 0.745 79 E HN 0.509 nan 8.360 nan 0.000 0.477 80 A N 0.433 123.210 122.820 -0.072 0.000 1.872 80 A HA -0.081 4.237 4.320 -0.003 0.000 0.214 80 A C 2.434 179.956 177.584 -0.104 0.000 1.187 80 A CA 1.224 53.215 52.037 -0.076 0.000 0.614 80 A CB -0.750 18.211 19.000 -0.065 0.000 0.826 80 A HN 0.218 nan 8.150 nan 0.000 0.442 81 V N 0.609 120.465 119.914 -0.097 0.000 2.255 81 V HA -0.274 3.844 4.120 -0.003 0.000 0.247 81 V C 2.718 178.710 176.094 -0.170 0.000 1.051 81 V CA 2.408 64.640 62.300 -0.113 0.000 1.018 81 V CB -0.619 31.170 31.823 -0.056 0.000 0.641 81 V HN 0.737 nan 8.190 nan 0.000 0.445 82 E N 0.305 120.438 120.200 -0.111 0.000 2.118 82 E HA -0.275 4.073 4.350 -0.003 0.000 0.195 82 E C 2.252 178.790 176.600 -0.102 0.000 0.992 82 E CA 1.581 57.925 56.400 -0.092 0.000 0.804 82 E CB -0.123 29.535 29.700 -0.069 0.000 0.741 82 E HN 0.578 nan 8.360 nan 0.000 0.458 83 K N 0.111 120.445 120.400 -0.111 0.000 2.057 83 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 83 K C 2.070 178.614 176.600 -0.093 0.000 1.049 83 K CA 1.226 57.472 56.287 -0.069 0.000 0.931 83 K CB -0.127 32.335 32.500 -0.063 0.000 0.714 83 K HN 0.186 nan 8.250 nan 0.000 0.440 84 N N 0.645 119.169 118.700 -0.292 0.000 2.171 84 N HA -0.124 4.614 4.740 -0.003 0.000 0.184 84 N C 1.990 177.035 175.510 -0.775 0.000 1.021 84 N CA 1.017 53.734 53.050 -0.555 0.000 0.854 84 N CB -0.288 37.724 38.487 -0.791 0.000 0.994 84 N HN 0.200 nan 8.380 nan 0.000 0.426 85 C N 0.776 119.627 119.300 -0.748 0.000 2.398 85 C HA -0.153 4.305 4.460 -0.003 0.000 0.276 85 C C 2.534 177.559 174.990 0.059 0.000 1.222 85 C CA 0.405 59.258 59.018 -0.275 0.000 1.746 85 C CB -1.517 26.237 27.740 0.024 0.000 2.039 85 C HN 0.409 nan 8.230 nan 0.000 0.470 86 F N 2.222 122.115 119.950 -0.094 0.000 2.095 86 F HA -0.277 4.248 4.527 -0.003 0.000 0.298 86 F C 2.593 178.390 175.800 -0.004 0.000 1.104 86 F CA 2.204 60.190 58.000 -0.023 0.000 1.232 86 F CB -0.342 38.632 39.000 -0.043 0.000 0.987 86 F HN 0.360 nan 8.300 nan 0.000 0.475 87 Q N -0.137 119.637 119.800 -0.044 0.000 2.369 87 Q HA -0.125 4.212 4.340 -0.003 0.000 0.206 87 Q C 1.195 177.138 176.000 -0.096 0.000 0.963 87 Q CA 1.330 57.046 55.803 -0.145 0.000 0.894 87 Q CB -0.318 28.406 28.738 -0.023 0.000 0.965 87 Q HN 0.090 nan 8.270 nan 0.000 0.475 88 K N -0.300 120.104 120.400 0.008 0.000 2.437 88 K HA 0.315 4.633 4.320 -0.003 0.000 0.205 88 K C 0.736 177.496 176.600 0.268 0.000 1.026 88 K CA 0.417 56.800 56.287 0.161 0.000 1.153 88 K CB 0.420 33.104 32.500 0.306 0.000 0.863 88 K HN 0.417 nan 8.250 nan 0.000 0.502 89 G N -0.195 108.649 108.800 0.073 0.000 2.304 89 G HA2 -0.358 3.599 3.960 -0.003 0.000 0.252 89 G HA3 -0.358 3.599 3.960 -0.003 0.000 0.252 89 G C 0.225 175.187 174.900 0.104 0.000 1.014 89 G CA 0.258 45.377 45.100 0.030 0.000 0.619 89 G HN 0.367 nan 8.290 nan 0.000 0.525 90 Y N 1.160 121.511 120.300 0.084 0.000 2.511 90 Y HA 0.437 4.985 4.550 -0.003 0.000 0.347 90 Y C 1.367 177.339 175.900 0.119 0.000 1.257 90 Y CA 0.786 58.961 58.100 0.124 0.000 1.469 90 Y CB 0.642 39.233 38.460 0.219 0.000 1.353 90 Y HN 0.068 nan 8.280 nan 0.000 0.617 91 T N 3.757 118.446 114.554 0.224 0.000 2.855 91 T HA 0.400 4.748 4.350 -0.003 0.000 0.281 91 T C -0.967 173.829 174.700 0.160 0.000 1.007 91 T CA -0.747 61.448 62.100 0.158 0.000 1.009 91 T CB 0.475 69.400 68.868 0.096 0.000 0.983 91 T HN 0.381 nan 8.240 nan 0.000 0.455 92 L N 5.164 126.455 121.223 0.113 0.000 2.295 92 L HA 0.611 4.949 4.340 -0.003 0.000 0.285 92 L C -0.902 175.994 176.870 0.042 0.000 1.035 92 L CA -0.796 54.091 54.840 0.078 0.000 0.806 92 L CB 1.033 43.118 42.059 0.045 0.000 1.214 92 L HN 0.632 nan 8.230 nan 0.000 0.426 93 I N 5.651 126.237 120.570 0.027 0.000 2.355 93 I HA 0.184 4.352 4.170 -0.003 0.000 0.288 93 I C -0.642 175.445 176.117 -0.049 0.000 0.999 93 I CA -0.714 60.591 61.300 0.007 0.000 1.163 93 I CB 1.946 39.962 38.000 0.027 0.000 1.316 93 I HN 0.362 nan 8.210 nan 0.000 0.454 94 L N 7.107 128.289 121.223 -0.067 0.000 2.265 94 L HA 0.695 5.033 4.340 -0.003 0.000 0.288 94 L C 0.101 176.817 176.870 -0.257 0.000 1.058 94 L CA 0.068 54.825 54.840 -0.139 0.000 0.809 94 L CB 1.045 43.045 42.059 -0.098 0.000 1.179 94 L HN 0.582 nan 8.230 nan 0.000 0.429 95 G N 4.054 112.578 108.800 -0.461 0.000 2.702 95 G HA2 0.427 4.385 3.960 -0.003 0.000 0.295 95 G HA3 0.427 4.385 3.960 -0.003 0.000 0.295 95 G C -1.094 173.344 174.900 -0.770 0.000 1.446 95 G CA -0.678 43.812 45.100 -1.016 0.000 0.983 95 G HN 0.715 nan 8.290 nan 0.000 0.520 96 N N 1.085 119.492 118.700 -0.487 0.000 2.419 96 N HA 0.486 5.224 4.740 -0.003 0.000 0.277 96 N C 0.744 176.180 175.510 -0.123 0.000 1.006 96 N CA -0.396 52.427 53.050 -0.377 0.000 0.923 96 N CB 2.252 40.507 38.487 -0.387 0.000 1.140 96 N HN 0.508 nan 8.380 nan 0.000 0.488 97 A N 1.947 124.664 122.820 -0.173 0.000 2.390 97 A HA 0.139 4.457 4.320 -0.003 0.000 0.232 97 A C -0.087 177.604 177.584 0.178 0.000 1.233 97 A CA -0.496 51.602 52.037 0.101 0.000 0.907 97 A CB -0.580 18.462 19.000 0.069 0.000 0.967 97 A HN 1.002 nan 8.150 nan 0.000 0.512 98 W N -0.484 120.802 121.300 -0.022 0.000 5.400 98 W HA -0.313 4.345 4.660 -0.004 0.000 0.357 98 W C 0.629 177.138 176.519 -0.016 0.000 1.291 98 W CA 0.892 58.229 57.345 -0.013 0.000 0.911 98 W CB -2.411 27.057 29.460 0.013 0.000 2.382 98 W HN 0.692 nan 8.180 nan 0.000 1.557 99 N N -1.741 117.005 118.700 0.077 0.000 2.850 99 N HA -0.278 4.460 4.740 -0.003 0.000 0.249 99 N C -0.314 175.240 175.510 0.073 0.000 1.060 99 N CA 0.943 54.018 53.050 0.042 0.000 0.825 99 N CB -0.837 37.690 38.487 0.066 0.000 1.132 99 N HN 0.409 nan 8.380 nan 0.000 0.564 100 N N 0.952 119.718 118.700 0.111 0.000 2.457 100 N HA 0.224 4.962 4.740 -0.003 0.000 0.250 100 N C 0.841 176.393 175.510 0.070 0.000 0.982 100 N CA -0.637 52.470 53.050 0.096 0.000 0.941 100 N CB 0.828 39.389 38.487 0.122 0.000 1.120 100 N HN 0.065 nan 8.380 nan 0.000 0.505 101 L N 3.158 124.411 121.223 0.050 0.000 1.991 101 L HA -0.221 4.117 4.340 -0.003 0.000 0.221 101 L C 1.762 178.664 176.870 0.052 0.000 1.079 101 L CA 1.962 56.829 54.840 0.046 0.000 0.778 101 L CB -0.747 41.337 42.059 0.042 0.000 0.893 101 L HN 0.663 nan 8.230 nan 0.000 0.437 102 E N -0.522 119.706 120.200 0.047 0.000 2.058 102 E HA -0.288 4.059 4.350 -0.003 0.000 0.194 102 E C 2.256 178.881 176.600 0.041 0.000 0.997 102 E CA 1.441 57.864 56.400 0.040 0.000 0.801 102 E CB -0.342 29.375 29.700 0.028 0.000 0.746 102 E HN 0.438 nan 8.360 nan 0.000 0.450 103 K N 0.944 121.380 120.400 0.060 0.000 2.103 103 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 103 K C 2.250 178.924 176.600 0.123 0.000 1.048 103 K CA 1.337 57.673 56.287 0.081 0.000 0.930 103 K CB 0.031 32.624 32.500 0.155 0.000 0.716 103 K HN 0.088 nan 8.250 nan 0.000 0.444 104 Q N -0.468 119.396 119.800 0.107 0.000 2.046 104 Q HA -0.185 4.153 4.340 -0.003 0.000 0.200 104 Q C 2.065 178.111 176.000 0.077 0.000 0.975 104 Q CA 1.813 57.674 55.803 0.097 0.000 0.836 104 Q CB -0.144 28.624 28.738 0.050 0.000 0.896 104 Q HN 0.344 nan 8.270 nan 0.000 0.428 105 R N 0.650 121.188 120.500 0.064 0.000 2.091 105 R HA -0.131 4.207 4.340 -0.003 0.000 0.238 105 R C 2.105 178.433 176.300 0.047 0.000 1.136 105 R CA 1.615 57.754 56.100 0.065 0.000 0.959 105 R CB -0.629 29.713 30.300 0.070 0.000 0.856 105 R HN 0.150 nan 8.270 nan 0.000 0.437 106 A N 0.429 123.260 122.820 0.019 0.000 1.858 106 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 106 A C 2.052 179.616 177.584 -0.032 0.000 1.190 106 A CA 1.325 53.340 52.037 -0.037 0.000 0.617 106 A CB -0.991 17.938 19.000 -0.119 0.000 0.827 106 A HN 0.500 nan 8.150 nan 0.000 0.443 107 Y N -0.800 119.490 120.300 -0.017 0.000 2.224 107 Y HA -0.149 4.398 4.550 -0.004 0.000 0.289 107 Y C 2.247 178.100 175.900 -0.079 0.000 1.146 107 Y CA 1.094 59.173 58.100 -0.036 0.000 1.182 107 Y CB -0.426 38.009 38.460 -0.041 0.000 0.983 107 Y HN 0.219 nan 8.280 nan 0.000 0.524 108 L N -0.710 120.540 121.223 0.044 0.000 1.994 108 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 108 L C 2.758 179.521 176.870 -0.179 0.000 1.071 108 L CA 2.159 56.889 54.840 -0.182 0.000 0.745 108 L CB -1.590 40.272 42.059 -0.329 0.000 0.892 108 L HN 0.295 nan 8.230 nan 0.000 0.431 109 S N -0.719 114.960 115.700 -0.035 0.000 2.353 109 S HA -0.278 4.190 4.470 -0.003 0.000 0.222 109 S C 2.072 176.717 174.600 0.076 0.000 1.035 109 S CA 1.936 60.187 58.200 0.085 0.000 1.025 109 S CB -0.232 63.032 63.200 0.108 0.000 0.902 109 S HN 0.434 nan 8.310 nan 0.000 0.440 110 M N -0.026 119.606 119.600 0.053 0.000 2.202 110 M HA -0.103 4.375 4.480 -0.003 0.000 0.262 110 M C 2.507 178.852 176.300 0.076 0.000 1.063 110 M CA 1.635 56.970 55.300 0.060 0.000 1.097 110 M CB -0.571 32.058 32.600 0.048 0.000 1.382 110 M HN 0.396 nan 8.290 nan 0.000 0.413 111 M N 0.208 119.849 119.600 0.068 0.000 2.099 111 M HA -0.139 4.339 4.480 -0.003 0.000 0.262 111 M C 2.521 178.857 176.300 0.059 0.000 1.067 111 M CA 1.891 57.221 55.300 0.050 0.000 1.124 111 M CB -0.384 32.220 32.600 0.007 0.000 1.353 111 M HN 0.383 nan 8.290 nan 0.000 0.410 112 A N -0.435 122.427 122.820 0.071 0.000 1.902 112 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 112 A C 1.930 179.606 177.584 0.154 0.000 1.181 112 A CA 1.730 53.866 52.037 0.164 0.000 0.623 112 A CB -0.751 18.456 19.000 0.345 0.000 0.818 112 A HN 0.548 nan 8.150 nan 0.000 0.443 113 Q N -0.332 119.544 119.800 0.127 0.000 2.084 113 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 113 Q C 1.605 177.654 176.000 0.081 0.000 0.978 113 Q CA 1.520 57.383 55.803 0.099 0.000 0.844 113 Q CB -0.083 28.703 28.738 0.079 0.000 0.898 113 Q HN 0.534 nan 8.270 nan 0.000 0.426 114 K N 0.341 120.786 120.400 0.076 0.000 2.555 114 K HA 0.017 4.335 4.320 -0.003 0.000 0.193 114 K C -0.300 176.344 176.600 0.072 0.000 1.032 114 K CA 0.138 56.465 56.287 0.066 0.000 1.004 114 K CB 0.364 32.902 32.500 0.063 0.000 0.804 114 K HN 0.064 nan 8.250 nan 0.000 0.496 115 R N 0.334 120.887 120.500 0.089 0.000 3.146 115 R HA -0.114 4.224 4.340 -0.003 0.000 0.250 115 R C -0.281 176.075 176.300 0.093 0.000 0.912 115 R CA 0.414 56.574 56.100 0.099 0.000 0.633 115 R CB -2.921 27.430 30.300 0.085 0.000 1.180 115 R HN 0.169 nan 8.270 nan 0.000 0.464 116 V N -1.400 118.566 119.914 0.086 0.000 2.614 116 V HA 0.150 4.268 4.120 -0.003 0.000 0.291 116 V C 1.589 177.739 176.094 0.093 0.000 1.049 116 V CA -0.367 61.983 62.300 0.084 0.000 1.038 116 V CB 1.202 33.062 31.823 0.060 0.000 0.980 116 V HN 0.149 nan 8.190 nan 0.000 0.481 117 D N 3.137 123.609 120.400 0.120 0.000 2.218 117 D HA 0.161 4.799 4.640 -0.003 0.000 0.204 117 D C 0.863 177.207 176.300 0.072 0.000 0.976 117 D CA 1.923 55.997 54.000 0.124 0.000 0.853 117 D CB 0.125 41.041 40.800 0.194 0.000 0.939 117 D HN 0.990 nan 8.370 nan 0.000 0.481 118 G N -1.057 107.772 108.800 0.049 0.000 2.623 118 G HA2 0.537 4.495 3.960 -0.003 0.000 0.290 118 G HA3 0.537 4.495 3.960 -0.003 0.000 0.290 118 G C -1.859 173.033 174.900 -0.014 0.000 1.437 118 G CA -0.696 44.400 45.100 -0.008 0.000 0.798 118 G HN 0.039 nan 8.290 nan 0.000 0.488 119 L N 0.509 121.710 121.223 -0.037 0.000 2.362 119 L HA 0.549 4.887 4.340 -0.003 0.000 0.275 119 L C -1.170 175.668 176.870 -0.053 0.000 0.998 119 L CA -0.988 53.826 54.840 -0.044 0.000 0.820 119 L CB 1.997 44.023 42.059 -0.054 0.000 1.270 119 L HN 0.286 nan 8.230 nan 0.000 0.415 120 L N 4.639 125.831 121.223 -0.050 0.000 2.298 120 L HA 0.469 4.806 4.340 -0.003 0.000 0.284 120 L C -0.299 176.533 176.870 -0.063 0.000 1.013 120 L CA -0.402 54.408 54.840 -0.050 0.000 0.824 120 L CB 1.760 43.801 42.059 -0.030 0.000 1.221 120 L HN 0.151 nan 8.230 nan 0.000 0.418 121 V N 5.283 125.168 119.914 -0.049 0.000 2.398 121 V HA 0.491 4.609 4.120 -0.003 0.000 0.286 121 V C 0.209 176.303 176.094 0.000 0.000 1.026 121 V CA -0.415 61.870 62.300 -0.024 0.000 0.868 121 V CB 1.534 33.381 31.823 0.040 0.000 0.982 121 V HN 0.784 nan 8.190 nan 0.000 0.443 122 M N 4.699 124.261 119.600 -0.063 0.000 2.389 122 M HA 0.305 4.783 4.480 -0.003 0.000 0.206 122 M C -0.124 176.063 176.300 -0.189 0.000 0.976 122 M CA -0.196 55.048 55.300 -0.093 0.000 0.648 122 M CB 0.440 32.919 32.600 -0.201 0.000 1.474 122 M HN 0.745 nan 8.290 nan 0.000 0.398 123 C N 0.025 119.251 119.300 -0.123 0.000 2.791 123 C HA 0.279 4.737 4.460 -0.003 0.000 0.270 123 C C 1.729 176.480 174.990 -0.398 0.000 1.257 123 C CA 0.409 59.219 59.018 -0.347 0.000 1.699 123 C CB -1.175 26.292 27.740 -0.456 0.000 1.904 123 C HN 1.054 nan 8.230 nan 0.000 0.603 124 S N 0.585 116.166 115.700 -0.198 0.000 3.844 124 S HA -0.242 4.226 4.470 -0.003 0.000 0.256 124 S C -0.028 174.499 174.600 -0.122 0.000 1.740 124 S CA 1.891 60.059 58.200 -0.053 0.000 3.913 124 S CB -0.853 62.341 63.200 -0.009 0.000 0.658 124 S HN 0.841 nan 8.310 nan 0.000 0.463 125 E N 0.523 120.557 120.200 -0.277 0.000 2.179 125 E HA 0.522 4.870 4.350 -0.003 0.000 0.275 125 E C -1.422 174.887 176.600 -0.485 0.000 0.945 125 E CA -0.314 55.963 56.400 -0.204 0.000 0.792 125 E CB 0.905 30.566 29.700 -0.066 0.000 1.125 125 E HN 0.514 nan 8.360 nan 0.000 0.397 126 Y N 2.124 122.442 120.300 0.029 0.000 2.836 126 Y HA 0.219 4.767 4.550 -0.004 0.000 0.359 126 Y C -2.004 173.917 175.900 0.035 0.000 1.060 126 Y CA -2.309 55.806 58.100 0.026 0.000 1.161 126 Y CB 0.341 38.809 38.460 0.014 0.000 1.225 126 Y HN 0.400 nan 8.280 nan 0.000 0.621 127 P HA 0.005 nan 4.420 nan 0.000 0.272 127 P C 0.902 178.267 177.300 0.109 0.000 1.230 127 P CA -0.021 63.133 63.100 0.089 0.000 0.788 127 P CB 1.460 33.192 31.700 0.052 0.000 0.949 128 E N 1.575 121.830 120.200 0.092 0.000 2.065 128 E HA -0.198 4.149 4.350 -0.003 0.000 0.201 128 E C -0.757 175.901 176.600 0.096 0.000 1.016 128 E CA 2.286 58.742 56.400 0.092 0.000 0.818 128 E CB -1.765 27.978 29.700 0.071 0.000 0.749 128 E HN 0.430 nan 8.360 nan 0.000 0.453 129 P HA -0.165 nan 4.420 nan 0.000 0.216 129 P C 1.768 179.128 177.300 0.100 0.000 1.153 129 P CA 0.962 64.110 63.100 0.079 0.000 0.858 129 P CB -0.170 31.567 31.700 0.062 0.000 0.789 130 L N -1.394 119.892 121.223 0.105 0.000 2.046 130 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 130 L C 2.105 179.085 176.870 0.183 0.000 1.077 130 L CA 1.648 56.564 54.840 0.126 0.000 0.747 130 L CB -0.869 41.251 42.059 0.102 0.000 0.896 130 L HN -0.027 nan 8.230 nan 0.000 0.432 131 L N 0.235 121.575 121.223 0.195 0.000 2.042 131 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 131 L C 2.827 179.832 176.870 0.226 0.000 1.076 131 L CA 1.972 56.945 54.840 0.222 0.000 0.749 131 L CB -1.156 41.013 42.059 0.184 0.000 0.893 131 L HN 0.277 nan 8.230 nan 0.000 0.432 132 A N -0.570 122.345 122.820 0.158 0.000 1.849 132 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 132 A C 2.278 179.944 177.584 0.136 0.000 1.202 132 A CA 2.489 54.597 52.037 0.119 0.000 0.629 132 A CB -0.612 18.439 19.000 0.085 0.000 0.834 132 A HN 0.427 nan 8.150 nan 0.000 0.447 133 M N -0.665 119.034 119.600 0.164 0.000 2.082 133 M HA -0.181 4.297 4.480 -0.003 0.000 0.258 133 M C 2.279 178.786 176.300 0.344 0.000 1.069 133 M CA 1.585 57.023 55.300 0.229 0.000 1.102 133 M CB -0.948 31.783 32.600 0.217 0.000 1.336 133 M HN 0.389 nan 8.290 nan 0.000 0.404 134 L N 0.134 121.545 121.223 0.313 0.000 2.013 134 L HA -0.256 4.082 4.340 -0.003 0.000 0.212 134 L C 2.587 179.730 176.870 0.456 0.000 1.073 134 L CA 1.893 56.964 54.840 0.385 0.000 0.753 134 L CB -0.772 41.498 42.059 0.352 0.000 0.890 134 L HN 0.417 nan 8.230 nan 0.000 0.432 135 E N 0.671 121.031 120.200 0.267 0.000 2.085 135 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 135 E C 1.828 178.288 176.600 -0.232 0.000 0.994 135 E CA 1.437 57.595 56.400 -0.405 0.000 0.801 135 E CB -0.021 29.389 29.700 -0.483 0.000 0.743 135 E HN 0.438 nan 8.360 nan 0.000 0.453 136 E N -1.098 119.063 120.200 -0.066 0.000 2.463 136 E HA -0.168 4.180 4.350 -0.003 0.000 0.201 136 E C 0.183 176.593 176.600 -0.316 0.000 1.045 136 E CA 0.590 56.880 56.400 -0.183 0.000 0.872 136 E CB 0.045 29.619 29.700 -0.210 0.000 0.797 136 E HN 0.485 nan 8.360 nan 0.000 0.538 137 Y N -0.396 119.918 120.300 0.023 0.000 2.682 137 Y HA 0.172 4.720 4.550 -0.004 0.000 0.251 137 Y C 1.259 177.100 175.900 -0.098 0.000 1.172 137 Y CA -0.540 57.529 58.100 -0.053 0.000 1.186 137 Y CB 0.334 38.760 38.460 -0.056 0.000 1.216 137 Y HN -0.023 nan 8.280 nan 0.000 0.540 138 R N 0.047 120.587 120.500 0.067 0.000 2.261 138 R HA -0.223 4.115 4.340 -0.003 0.000 0.236 138 R C 1.472 177.836 176.300 0.106 0.000 1.141 138 R CA 1.868 58.036 56.100 0.114 0.000 1.001 138 R CB -0.988 29.264 30.300 -0.080 0.000 0.866 138 R HN 0.551 nan 8.270 nan 0.000 0.468 139 H N 1.156 120.270 119.070 0.073 0.000 2.462 139 H HA 0.082 4.636 4.556 -0.003 0.000 0.292 139 H C 0.387 175.773 175.328 0.097 0.000 1.049 139 H CA 0.162 56.249 56.048 0.065 0.000 1.334 139 H CB -0.255 29.526 29.762 0.031 0.000 1.404 139 H HN 0.117 nan 8.280 nan 0.000 0.544 140 I N 3.999 124.368 120.570 -0.334 0.000 2.428 140 I HA 0.178 4.346 4.170 -0.003 0.000 0.289 140 I C -2.151 173.952 176.117 -0.023 0.000 1.019 140 I CA -2.360 58.861 61.300 -0.131 0.000 1.351 140 I CB 1.059 38.968 38.000 -0.152 0.000 1.412 140 I HN 0.020 nan 8.210 nan 0.000 0.513 141 P HA 0.240 nan 4.420 nan 0.000 0.271 141 P C -0.916 176.367 177.300 -0.028 0.000 1.220 141 P CA -0.281 62.816 63.100 -0.005 0.000 0.768 141 P CB 0.564 32.252 31.700 -0.019 0.000 0.848 142 M N 2.226 121.807 119.600 -0.033 0.000 2.520 142 M HA 0.650 5.128 4.480 -0.003 0.000 0.280 142 M C -1.681 174.566 176.300 -0.089 0.000 1.232 142 M CA -1.343 53.922 55.300 -0.057 0.000 0.892 142 M CB 2.561 35.139 32.600 -0.037 0.000 1.728 142 M HN 0.086 nan 8.290 nan 0.000 0.475 143 V N 2.123 121.981 119.914 -0.093 0.000 2.531 143 V HA 0.768 4.886 4.120 -0.003 0.000 0.301 143 V C -1.049 174.982 176.094 -0.104 0.000 1.034 143 V CA -0.532 61.704 62.300 -0.107 0.000 0.865 143 V CB 1.753 33.520 31.823 -0.094 0.000 0.995 143 V HN 1.005 nan 8.190 nan 0.000 0.424 144 V N 7.480 127.308 119.914 -0.142 0.000 2.461 144 V HA 0.411 4.529 4.120 -0.003 0.000 0.275 144 V C 0.820 176.857 176.094 -0.095 0.000 1.047 144 V CA 0.033 62.252 62.300 -0.135 0.000 0.955 144 V CB 1.226 32.886 31.823 -0.273 0.000 0.988 144 V HN 1.026 nan 8.190 nan 0.000 0.471 145 M N 2.910 122.485 119.600 -0.042 0.000 2.502 145 M HA 0.360 4.838 4.480 -0.003 0.000 0.243 145 M C 0.142 176.447 176.300 0.009 0.000 1.130 145 M CA 0.441 55.726 55.300 -0.025 0.000 1.055 145 M CB -0.210 32.377 32.600 -0.023 0.000 1.457 145 M HN 0.788 nan 8.290 nan 0.000 0.488 146 D N 0.518 120.944 120.400 0.043 0.000 2.837 146 D HA 0.495 5.133 4.640 -0.003 0.000 0.340 146 D C -0.311 176.057 176.300 0.112 0.000 1.451 146 D CA -0.401 53.658 54.000 0.098 0.000 0.798 146 D CB -0.008 40.890 40.800 0.164 0.000 1.169 146 D HN 0.179 nan 8.370 nan 0.000 0.449 147 A N -0.613 122.214 122.820 0.011 0.000 2.284 147 A HA 0.788 5.106 4.320 -0.003 0.000 0.317 147 A C 1.497 179.078 177.584 -0.005 0.000 1.120 147 A CA -0.310 51.721 52.037 -0.009 0.000 0.900 147 A CB 0.773 19.650 19.000 -0.205 0.000 1.319 147 A HN 0.126 nan 8.150 nan 0.000 0.494 148 G N -0.337 108.465 108.800 0.004 0.000 2.575 148 G HA2 0.128 4.086 3.960 -0.003 0.000 0.215 148 G HA3 0.128 4.086 3.960 -0.003 0.000 0.215 148 G C 0.738 175.623 174.900 -0.024 0.000 1.262 148 G CA 1.424 46.529 45.100 0.008 0.000 0.807 148 G HN 0.908 nan 8.290 nan 0.000 0.567 149 E N -0.033 120.141 120.200 -0.044 0.000 2.875 149 E HA 0.602 4.950 4.350 -0.003 0.000 0.208 149 E C -0.495 176.052 176.600 -0.088 0.000 0.712 149 E CA -0.411 55.954 56.400 -0.058 0.000 1.321 149 E CB 0.454 30.124 29.700 -0.050 0.000 1.796 149 E HN 0.231 nan 8.360 nan 0.000 0.410 150 A N 0.984 123.749 122.820 -0.092 0.000 2.294 150 A HA 0.295 4.613 4.320 -0.003 0.000 0.316 150 A C 0.488 177.991 177.584 -0.135 0.000 1.359 150 A CA -0.514 51.446 52.037 -0.128 0.000 0.956 150 A CB 0.570 19.505 19.000 -0.110 0.000 1.155 150 A HN 0.405 nan 8.150 nan 0.000 0.544 151 K N 1.817 122.102 120.400 -0.193 0.000 2.062 151 K HA 0.132 4.450 4.320 -0.003 0.000 0.205 151 K C 0.943 177.455 176.600 -0.145 0.000 1.051 151 K CA 1.707 57.894 56.287 -0.166 0.000 0.941 151 K CB -0.084 32.269 32.500 -0.245 0.000 0.719 151 K HN 0.807 nan 8.250 nan 0.000 0.440 152 A N 0.847 123.512 122.820 -0.259 0.000 2.322 152 A HA 0.333 4.651 4.320 -0.003 0.000 0.327 152 A C -0.425 177.011 177.584 -0.246 0.000 1.134 152 A CA -0.470 51.384 52.037 -0.305 0.000 0.831 152 A CB 0.712 19.173 19.000 -0.899 0.000 1.288 152 A HN 0.317 nan 8.150 nan 0.000 0.472 153 D N -0.281 120.106 120.400 -0.022 0.000 2.388 153 D HA 0.094 4.732 4.640 -0.003 0.000 0.221 153 D C -0.017 176.379 176.300 0.159 0.000 1.133 153 D CA 0.450 54.489 54.000 0.065 0.000 0.831 153 D CB -0.252 40.624 40.800 0.127 0.000 0.962 153 D HN 0.534 nan 8.370 nan 0.000 0.502 154 F N 0.133 120.072 119.950 -0.018 0.000 2.817 154 F HA 0.346 4.871 4.527 -0.003 0.000 0.319 154 F C -0.069 175.718 175.800 -0.021 0.000 1.136 154 F CA -0.799 57.194 58.000 -0.012 0.000 1.177 154 F CB 0.258 39.259 39.000 0.001 0.000 1.088 154 F HN -0.227 nan 8.300 nan 0.000 0.520 155 T N -2.856 111.488 114.554 -0.351 0.000 2.903 155 T HA 0.443 4.790 4.350 -0.003 0.000 0.299 155 T C -1.090 173.490 174.700 -0.201 0.000 1.093 155 T CA -0.717 61.205 62.100 -0.296 0.000 1.002 155 T CB 2.484 71.075 68.868 -0.462 0.000 1.127 155 T HN -0.096 nan 8.240 nan 0.000 0.488 156 D N 0.771 121.084 120.400 -0.146 0.000 2.329 156 D HA 0.675 5.312 4.640 -0.003 0.000 0.246 156 D C -0.220 176.000 176.300 -0.133 0.000 1.111 156 D CA -0.001 53.929 54.000 -0.116 0.000 0.941 156 D CB 1.429 42.174 40.800 -0.092 0.000 1.169 156 D HN 0.986 nan 8.370 nan 0.000 0.441 157 A N 0.424 123.178 122.820 -0.110 0.000 2.515 157 A HA 0.577 4.895 4.320 -0.003 0.000 0.298 157 A C -1.202 176.334 177.584 -0.079 0.000 1.059 157 A CA -0.768 51.202 52.037 -0.111 0.000 0.698 157 A CB 1.713 20.635 19.000 -0.130 0.000 1.289 157 A HN 0.365 nan 8.150 nan 0.000 0.404 158 V N 2.356 122.228 119.914 -0.069 0.000 2.448 158 V HA 0.814 4.932 4.120 -0.003 0.000 0.295 158 V C -0.716 175.348 176.094 -0.049 0.000 1.025 158 V CA -0.621 61.649 62.300 -0.051 0.000 0.859 158 V CB 0.984 32.785 31.823 -0.037 0.000 0.988 158 V HN 1.253 nan 8.190 nan 0.000 0.431 159 I N 3.785 124.323 120.570 -0.054 0.000 2.377 159 I HA 0.673 4.841 4.170 -0.003 0.000 0.293 159 I C 0.605 176.685 176.117 -0.062 0.000 0.987 159 I CA -0.085 61.185 61.300 -0.051 0.000 1.185 159 I CB 1.793 39.759 38.000 -0.056 0.000 1.341 159 I HN 0.668 nan 8.210 nan 0.000 0.455 160 D N 3.557 123.942 120.400 -0.024 0.000 2.349 160 D HA -0.059 4.579 4.640 -0.003 0.000 0.215 160 D C 0.133 176.429 176.300 -0.006 0.000 1.016 160 D CA 0.127 54.121 54.000 -0.010 0.000 0.870 160 D CB -0.370 40.458 40.800 0.047 0.000 0.917 160 D HN 0.688 nan 8.370 nan 0.000 0.524 161 N N -0.085 118.613 118.700 -0.003 0.000 2.758 161 N HA -0.197 4.541 4.740 -0.003 0.000 0.248 161 N C 0.922 176.534 175.510 0.170 0.000 1.076 161 N CA 0.720 53.803 53.050 0.056 0.000 0.696 161 N CB -1.250 37.213 38.487 -0.040 0.000 0.979 161 N HN 0.458 nan 8.380 nan 0.000 0.550 162 A N -0.396 122.523 122.820 0.164 0.000 2.024 162 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 162 A C 1.898 179.645 177.584 0.272 0.000 1.164 162 A CA 1.487 53.635 52.037 0.185 0.000 0.643 162 A CB -0.449 18.599 19.000 0.080 0.000 0.806 162 A HN 0.463 nan 8.150 nan 0.000 0.451 163 F N 1.493 121.517 119.950 0.123 0.000 2.146 163 F HA -0.147 4.378 4.527 -0.003 0.000 0.298 163 F C 2.279 178.182 175.800 0.171 0.000 1.096 163 F CA 1.914 59.997 58.000 0.139 0.000 1.275 163 F CB -0.231 38.821 39.000 0.086 0.000 1.008 163 F HN 0.500 nan 8.300 nan 0.000 0.480 164 E N -0.698 119.750 120.200 0.414 0.000 2.478 164 E HA 0.002 4.350 4.350 -0.003 0.000 0.198 164 E C 2.127 178.863 176.600 0.226 0.000 1.046 164 E CA 0.874 57.447 56.400 0.289 0.000 0.870 164 E CB -0.635 29.239 29.700 0.289 0.000 0.818 164 E HN 0.459 nan 8.360 nan 0.000 0.527 165 G N 1.073 110.029 108.800 0.260 0.000 2.426 165 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.214 165 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.214 165 G C 1.521 176.574 174.900 0.255 0.000 1.156 165 G CA 0.310 45.584 45.100 0.290 0.000 0.802 165 G HN 0.364 nan 8.290 nan 0.000 0.534 166 G N -0.017 108.931 108.800 0.247 0.000 2.418 166 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.217 166 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.217 166 G C 1.573 176.469 174.900 -0.007 0.000 1.158 166 G CA 1.041 46.230 45.100 0.149 0.000 0.771 166 G HN 0.410 nan 8.290 nan 0.000 0.545 167 Y N 0.800 120.976 120.300 -0.206 0.000 2.097 167 Y HA -0.144 4.404 4.550 -0.003 0.000 0.282 167 Y C 3.036 178.849 175.900 -0.145 0.000 1.152 167 Y CA 2.079 60.044 58.100 -0.225 0.000 1.136 167 Y CB -0.144 38.185 38.460 -0.218 0.000 0.975 167 Y HN 0.137 nan 8.280 nan 0.000 0.498 168 M N -0.306 119.316 119.600 0.037 0.000 2.108 168 M HA -0.341 4.137 4.480 -0.003 0.000 0.257 168 M C 2.421 178.635 176.300 -0.143 0.000 1.071 168 M CA 1.906 57.180 55.300 -0.045 0.000 1.093 168 M CB -0.559 32.037 32.600 -0.005 0.000 1.345 168 M HN 0.500 nan 8.290 nan 0.000 0.403 169 A N 0.286 122.986 122.820 -0.200 0.000 1.845 169 A HA -0.076 4.242 4.320 -0.003 0.000 0.215 169 A C 2.347 179.819 177.584 -0.186 0.000 1.195 169 A CA 1.976 53.851 52.037 -0.269 0.000 0.616 169 A CB -1.684 16.936 19.000 -0.632 0.000 0.832 169 A HN 0.543 nan 8.150 nan 0.000 0.443 170 G N -0.671 107.978 108.800 -0.252 0.000 2.469 170 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.219 170 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.219 170 G C 1.706 176.407 174.900 -0.332 0.000 1.150 170 G CA 1.016 45.870 45.100 -0.409 0.000 0.763 170 G HN 0.369 nan 8.290 nan 0.000 0.561 171 R N -0.423 119.840 120.500 -0.394 0.000 2.096 171 R HA -0.129 4.209 4.340 -0.003 0.000 0.240 171 R C 2.194 178.426 176.300 -0.114 0.000 1.139 171 R CA 1.492 57.400 56.100 -0.319 0.000 0.952 171 R CB -1.330 28.748 30.300 -0.370 0.000 0.854 171 R HN 0.592 nan 8.270 nan 0.000 0.436 172 Y N 1.301 121.497 120.300 -0.172 0.000 2.165 172 Y HA -0.221 4.327 4.550 -0.003 0.000 0.286 172 Y C 2.335 178.209 175.900 -0.044 0.000 1.155 172 Y CA 1.555 59.599 58.100 -0.093 0.000 1.164 172 Y CB -0.240 38.167 38.460 -0.087 0.000 0.978 172 Y HN -0.030 nan 8.280 nan 0.000 0.513 173 L N -0.332 120.906 121.223 0.026 0.000 2.012 173 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 173 L C 2.393 179.268 176.870 0.007 0.000 1.073 173 L CA 1.727 56.572 54.840 0.008 0.000 0.748 173 L CB -0.706 41.366 42.059 0.021 0.000 0.891 173 L HN 0.352 nan 8.230 nan 0.000 0.431 174 I N -0.015 120.515 120.570 -0.068 0.000 2.127 174 I HA -0.323 3.845 4.170 -0.003 0.000 0.241 174 I C 2.327 178.395 176.117 -0.081 0.000 1.075 174 I CA 1.534 62.784 61.300 -0.083 0.000 1.334 174 I CB -0.368 37.545 38.000 -0.145 0.000 1.040 174 I HN 0.308 nan 8.210 nan 0.000 0.405 175 E N 0.290 120.421 120.200 -0.116 0.000 2.401 175 E HA -0.177 4.171 4.350 -0.003 0.000 0.199 175 E C 1.805 178.311 176.600 -0.156 0.000 1.023 175 E CA 0.446 56.773 56.400 -0.121 0.000 0.859 175 E CB 0.006 29.635 29.700 -0.118 0.000 0.780 175 E HN 0.344 nan 8.360 nan 0.000 0.523 176 R N -0.680 119.713 120.500 -0.178 0.000 2.312 176 R HA 0.078 4.416 4.340 -0.003 0.000 0.205 176 R C 1.230 177.448 176.300 -0.136 0.000 0.904 176 R CA 0.725 56.721 56.100 -0.173 0.000 1.052 176 R CB 1.035 31.216 30.300 -0.198 0.000 1.014 176 R HN 0.318 nan 8.270 nan 0.000 0.503 177 G N 0.587 109.335 108.800 -0.087 0.000 2.192 177 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.193 177 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.193 177 G C -0.065 174.795 174.900 -0.068 0.000 0.999 177 G CA -0.457 44.603 45.100 -0.067 0.000 0.659 177 G HN 0.352 nan 8.290 nan 0.000 0.503 178 H N 0.014 119.120 119.070 0.061 0.000 2.481 178 H HA 0.593 5.147 4.556 -0.003 0.000 0.339 178 H C 0.988 176.316 175.328 -0.001 0.000 1.131 178 H CA -0.061 56.031 56.048 0.073 0.000 1.301 178 H CB 1.202 30.982 29.762 0.029 0.000 1.476 178 H HN 0.237 nan 8.280 nan 0.000 0.529 179 R N 0.752 121.335 120.500 0.138 0.000 2.526 179 R HA 0.094 4.432 4.340 -0.003 0.000 0.346 179 R C -0.423 175.948 176.300 0.118 0.000 0.926 179 R CA 0.032 56.124 56.100 -0.014 0.000 1.147 179 R CB 1.060 31.166 30.300 -0.323 0.000 1.629 179 R HN 0.624 nan 8.270 nan 0.000 0.516 180 E N 1.747 122.067 120.200 0.200 0.000 2.489 180 E HA 0.349 4.697 4.350 -0.003 0.000 0.232 180 E C -0.975 175.663 176.600 0.062 0.000 0.990 180 E CA -0.159 56.392 56.400 0.251 0.000 0.768 180 E CB 1.326 31.191 29.700 0.276 0.000 1.270 180 E HN 0.063 nan 8.360 nan 0.000 0.423 181 I N 1.042 121.686 120.570 0.124 0.000 2.530 181 I HA 0.545 4.713 4.170 -0.003 0.000 0.297 181 I C 0.573 176.734 176.117 0.073 0.000 1.011 181 I CA -0.756 60.576 61.300 0.055 0.000 1.107 181 I CB 2.115 40.235 38.000 0.200 0.000 1.285 181 I HN 0.330 nan 8.210 nan 0.000 0.436 182 G N 3.241 111.988 108.800 -0.089 0.000 2.537 182 G HA2 0.696 4.654 3.960 -0.003 0.000 0.308 182 G HA3 0.696 4.654 3.960 -0.003 0.000 0.308 182 G C -1.810 173.049 174.900 -0.068 0.000 1.237 182 G CA -0.645 44.410 45.100 -0.074 0.000 0.968 182 G HN 0.441 nan 8.290 nan 0.000 0.481 183 V N 0.737 120.600 119.914 -0.085 0.000 2.841 183 V HA 0.667 4.785 4.120 -0.003 0.000 0.310 183 V C -1.109 174.840 176.094 -0.242 0.000 1.090 183 V CA -0.943 61.216 62.300 -0.235 0.000 0.930 183 V CB 1.886 33.487 31.823 -0.370 0.000 1.014 183 V HN 0.614 nan 8.190 nan 0.000 0.425 184 I N 8.541 128.897 120.570 -0.356 0.000 2.555 184 I HA 0.391 4.559 4.170 -0.003 0.000 0.275 184 I C -2.344 173.521 176.117 -0.421 0.000 1.082 184 I CA -1.699 59.414 61.300 -0.311 0.000 1.167 184 I CB 1.590 39.432 38.000 -0.263 0.000 1.312 184 I HN 0.505 nan 8.210 nan 0.000 0.493 185 P HA 0.230 nan 4.420 nan 0.000 0.276 185 P C 0.281 177.316 177.300 -0.442 0.000 1.252 185 P CA -0.002 62.865 63.100 -0.388 0.000 0.802 185 P CB 0.997 32.556 31.700 -0.235 0.000 1.035 186 G N 0.075 108.530 108.800 -0.574 0.000 2.537 186 G HA2 0.447 4.404 3.960 -0.003 0.000 0.297 186 G HA3 0.447 4.404 3.960 -0.003 0.000 0.297 186 G C -2.610 172.041 174.900 -0.416 0.000 1.310 186 G CA -1.920 42.632 45.100 -0.913 0.000 1.027 186 G HN 0.316 nan 8.290 nan 0.000 0.505 187 P HA -0.023 nan 4.420 nan 0.000 0.257 187 P C 1.094 178.382 177.300 -0.020 0.000 1.162 187 P CA 0.271 63.329 63.100 -0.069 0.000 0.762 187 P CB 0.396 32.124 31.700 0.046 0.000 0.753 188 L N 2.725 123.938 121.223 -0.017 0.000 2.362 188 L HA -0.162 4.176 4.340 -0.003 0.000 0.219 188 L C 1.480 178.375 176.870 0.042 0.000 1.134 188 L CA 1.530 56.376 54.840 0.011 0.000 0.807 188 L CB -0.519 41.546 42.059 0.010 0.000 0.927 188 L HN 0.383 nan 8.230 nan 0.000 0.447 189 E N -0.214 120.014 120.200 0.048 0.000 2.511 189 E HA -0.005 4.343 4.350 -0.003 0.000 0.196 189 E C 0.263 176.916 176.600 0.087 0.000 1.066 189 E CA 0.298 56.736 56.400 0.063 0.000 0.871 189 E CB 0.112 29.845 29.700 0.053 0.000 0.863 189 E HN 0.348 nan 8.360 nan 0.000 0.520 190 R N -0.348 120.214 120.500 0.103 0.000 2.787 190 R HA 0.284 4.622 4.340 -0.003 0.000 0.271 190 R C 0.810 177.184 176.300 0.124 0.000 0.993 190 R CA -0.545 55.635 56.100 0.134 0.000 0.993 190 R CB 0.632 31.045 30.300 0.187 0.000 1.155 190 R HN -0.100 nan 8.270 nan 0.000 0.486 191 N N 0.216 118.993 118.700 0.128 0.000 2.039 191 N HA -0.175 4.563 4.740 -0.003 0.000 0.193 191 N C 1.132 176.688 175.510 0.077 0.000 1.044 191 N CA 2.463 55.574 53.050 0.101 0.000 0.847 191 N CB -0.184 38.361 38.487 0.096 0.000 1.030 191 N HN 0.698 nan 8.380 nan 0.000 0.422 192 T N -3.540 111.050 114.554 0.059 0.000 3.139 192 T HA 0.077 4.425 4.350 -0.003 0.000 0.267 192 T C 1.537 176.286 174.700 0.082 0.000 1.164 192 T CA 0.883 62.975 62.100 -0.012 0.000 1.075 192 T CB -0.674 68.120 68.868 -0.124 0.000 0.904 192 T HN 0.291 nan 8.240 nan 0.000 0.540 193 G N 1.223 110.091 108.800 0.113 0.000 2.618 193 G HA2 0.408 4.366 3.960 -0.003 0.000 0.222 193 G HA3 0.408 4.366 3.960 -0.003 0.000 0.222 193 G C 1.795 176.701 174.900 0.009 0.000 1.520 193 G CA 0.172 45.290 45.100 0.029 0.000 0.930 193 G HN 0.498 nan 8.290 nan 0.000 0.547 194 A N 0.619 123.466 122.820 0.045 0.000 1.978 194 A HA 0.106 4.424 4.320 -0.003 0.000 0.220 194 A C 2.579 180.232 177.584 0.116 0.000 1.170 194 A CA 2.316 54.396 52.037 0.072 0.000 0.636 194 A CB -1.155 17.893 19.000 0.080 0.000 0.810 194 A HN 0.663 nan 8.150 nan 0.000 0.448 195 G N -0.349 108.522 108.800 0.118 0.000 2.480 195 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.216 195 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.216 195 G C 1.753 176.763 174.900 0.183 0.000 1.200 195 G CA 0.950 46.154 45.100 0.174 0.000 0.782 195 G HN 0.582 nan 8.290 nan 0.000 0.554 196 R N -0.481 120.079 120.500 0.100 0.000 2.091 196 R HA -0.024 4.314 4.340 -0.003 0.000 0.238 196 R C 2.494 178.936 176.300 0.237 0.000 1.136 196 R CA 1.158 57.343 56.100 0.141 0.000 0.959 196 R CB -0.625 29.672 30.300 -0.005 0.000 0.856 196 R HN 0.352 nan 8.270 nan 0.000 0.437 197 L N 0.857 122.185 121.223 0.174 0.000 2.042 197 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 197 L C 2.222 179.241 176.870 0.248 0.000 1.076 197 L CA 2.076 57.037 54.840 0.201 0.000 0.749 197 L CB -0.672 41.443 42.059 0.095 0.000 0.893 197 L HN 0.159 nan 8.230 nan 0.000 0.432 198 A N -0.846 122.093 122.820 0.198 0.000 1.929 198 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 198 A C 2.332 179.894 177.584 -0.037 0.000 1.176 198 A CA 1.207 53.368 52.037 0.206 0.000 0.628 198 A CB -1.450 17.753 19.000 0.337 0.000 0.816 198 A HN 0.522 nan 8.150 nan 0.000 0.444 199 G N -0.917 107.663 108.800 -0.368 0.000 2.440 199 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 199 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 199 G C 1.471 176.153 174.900 -0.363 0.000 1.154 199 G CA 1.210 45.600 45.100 -1.183 0.000 0.767 199 G HN 0.512 nan 8.290 nan 0.000 0.552 200 F N 0.649 120.479 119.950 -0.200 0.000 2.102 200 F HA 0.038 4.563 4.527 -0.003 0.000 0.298 200 F C 2.601 178.366 175.800 -0.059 0.000 1.105 200 F CA 1.977 59.899 58.000 -0.130 0.000 1.239 200 F CB -0.063 38.930 39.000 -0.012 0.000 0.991 200 F HN 0.150 nan 8.300 nan 0.000 0.474 201 M N 0.771 120.471 119.600 0.165 0.000 2.296 201 M HA -0.135 4.343 4.480 -0.003 0.000 0.265 201 M C 2.091 178.378 176.300 -0.021 0.000 1.064 201 M CA 1.750 57.090 55.300 0.066 0.000 1.109 201 M CB -0.295 32.421 32.600 0.193 0.000 1.396 201 M HN 0.160 nan 8.290 nan 0.000 0.430 202 K N 0.444 120.857 120.400 0.021 0.000 2.026 202 K HA -0.072 4.246 4.320 -0.003 0.000 0.208 202 K C 1.740 178.390 176.600 0.084 0.000 1.048 202 K CA 2.103 58.454 56.287 0.106 0.000 0.929 202 K CB -0.928 31.692 32.500 0.200 0.000 0.713 202 K HN 0.238 nan 8.250 nan 0.000 0.439 203 A N 1.243 124.067 122.820 0.008 0.000 1.892 203 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 203 A C 2.258 179.687 177.584 -0.257 0.000 1.188 203 A CA 2.246 54.126 52.037 -0.263 0.000 0.631 203 A CB -0.627 17.948 19.000 -0.707 0.000 0.822 203 A HN 0.436 nan 8.150 nan 0.000 0.447 204 M N -0.561 118.842 119.600 -0.328 0.000 2.065 204 M HA -0.181 4.297 4.480 -0.003 0.000 0.259 204 M C 1.991 178.221 176.300 -0.116 0.000 1.071 204 M CA 1.818 56.966 55.300 -0.254 0.000 1.109 204 M CB -1.701 30.747 32.600 -0.254 0.000 1.313 204 M HN 0.534 nan 8.290 nan 0.000 0.408 205 E N 0.102 120.268 120.200 -0.057 0.000 2.130 205 E HA -0.219 4.129 4.350 -0.003 0.000 0.196 205 E C 1.934 178.527 176.600 -0.011 0.000 0.998 205 E CA 1.178 57.571 56.400 -0.013 0.000 0.806 205 E CB -0.191 29.523 29.700 0.024 0.000 0.738 205 E HN 0.595 nan 8.360 nan 0.000 0.459 206 E N 0.138 120.334 120.200 -0.006 0.000 2.110 206 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 206 E C 1.648 178.229 176.600 -0.031 0.000 0.988 206 E CA 0.924 57.327 56.400 0.006 0.000 0.804 206 E CB 0.005 29.733 29.700 0.045 0.000 0.745 206 E HN 0.176 nan 8.360 nan 0.000 0.458 207 A N 0.191 122.967 122.820 -0.072 0.000 2.307 207 A HA 0.121 4.439 4.320 -0.003 0.000 0.218 207 A C 0.817 178.352 177.584 -0.081 0.000 1.228 207 A CA -0.052 51.932 52.037 -0.089 0.000 0.857 207 A CB -0.187 18.735 19.000 -0.129 0.000 0.897 207 A HN 0.238 nan 8.150 nan 0.000 0.495 208 M N -1.209 118.356 119.600 -0.058 0.000 2.653 208 M HA -0.168 4.310 4.480 -0.003 0.000 0.203 208 M C -0.767 175.501 176.300 -0.054 0.000 0.502 208 M CA 0.723 55.995 55.300 -0.047 0.000 0.601 208 M CB -1.842 30.731 32.600 -0.044 0.000 2.228 208 M HN 0.381 nan 8.290 nan 0.000 0.711 209 I N 0.587 121.120 120.570 -0.061 0.000 2.353 209 I HA 0.285 4.453 4.170 -0.003 0.000 0.293 209 I C 0.492 176.604 176.117 -0.008 0.000 0.992 209 I CA -0.372 60.901 61.300 -0.044 0.000 1.268 209 I CB 1.602 39.564 38.000 -0.062 0.000 1.387 209 I HN 0.058 nan 8.210 nan 0.000 0.478 210 K N 4.731 125.140 120.400 0.015 0.000 2.206 210 K HA 0.527 4.845 4.320 -0.003 0.000 0.264 210 K C -1.121 175.519 176.600 0.066 0.000 0.967 210 K CA -0.452 55.851 56.287 0.027 0.000 0.844 210 K CB 1.955 34.457 32.500 0.002 0.000 1.099 210 K HN 0.295 nan 8.250 nan 0.000 0.441 211 V N 5.479 125.451 119.914 0.096 0.000 2.328 211 V HA 0.302 4.420 4.120 -0.003 0.000 0.278 211 V C -2.152 173.990 176.094 0.080 0.000 1.021 211 V CA -2.099 60.302 62.300 0.167 0.000 0.838 211 V CB 0.696 32.675 31.823 0.260 0.000 0.999 211 V HN 0.720 nan 8.190 nan 0.000 0.447 212 P HA 0.156 nan 4.420 nan 0.000 0.268 212 P C 0.696 177.958 177.300 -0.063 0.000 1.204 212 P CA -0.320 62.680 63.100 -0.167 0.000 0.768 212 P CB 0.663 32.045 31.700 -0.530 0.000 0.842 213 E N 0.602 120.777 120.200 -0.042 0.000 2.331 213 E HA -0.187 4.161 4.350 -0.003 0.000 0.199 213 E C 1.039 177.655 176.600 0.026 0.000 1.008 213 E CA 1.419 57.825 56.400 0.010 0.000 0.843 213 E CB -0.925 28.778 29.700 0.004 0.000 0.761 213 E HN 0.355 nan 8.360 nan 0.000 0.507 214 S N -0.582 115.095 115.700 -0.038 0.000 2.555 214 S HA -0.056 4.412 4.470 -0.003 0.000 0.230 214 S C 0.422 175.187 174.600 0.275 0.000 0.978 214 S CA 0.306 58.523 58.200 0.029 0.000 0.934 214 S CB -0.279 62.866 63.200 -0.091 0.000 0.766 214 S HN 0.389 nan 8.310 nan 0.000 0.533 215 W N 1.688 122.975 121.300 -0.023 0.000 2.991 215 W HA 0.535 5.193 4.660 -0.003 0.000 0.391 215 W C -0.304 176.194 176.519 -0.036 0.000 1.054 215 W CA -1.717 55.608 57.345 -0.033 0.000 1.856 215 W CB -0.289 29.153 29.460 -0.030 0.000 1.132 215 W HN 0.142 nan 8.180 nan 0.000 0.601 216 I N 1.580 122.252 120.570 0.169 0.000 2.420 216 I HA 0.254 4.422 4.170 -0.003 0.000 0.282 216 I C -0.633 175.494 176.117 0.018 0.000 1.019 216 I CA -0.694 60.645 61.300 0.065 0.000 1.130 216 I CB 1.164 39.202 38.000 0.064 0.000 1.262 216 I HN -0.515 nan 8.210 nan 0.000 0.454 217 V N 5.057 124.953 119.914 -0.029 0.000 2.444 217 V HA 0.276 4.393 4.120 -0.003 0.000 0.294 217 V C -0.021 176.018 176.094 -0.091 0.000 1.022 217 V CA -0.805 61.468 62.300 -0.044 0.000 0.850 217 V CB 1.708 33.507 31.823 -0.041 0.000 0.992 217 V HN 0.685 nan 8.190 nan 0.000 0.426 218 Q N 3.050 122.800 119.800 -0.082 0.000 2.311 218 Q HA 0.501 4.839 4.340 -0.003 0.000 0.272 218 Q C 0.319 176.239 176.000 -0.134 0.000 1.012 218 Q CA 0.793 56.528 55.803 -0.113 0.000 0.891 218 Q CB 1.082 29.772 28.738 -0.079 0.000 1.201 218 Q HN 0.973 nan 8.270 nan 0.000 0.391 219 G N 2.236 110.912 108.800 -0.208 0.000 2.705 219 G HA2 0.432 4.390 3.960 -0.003 0.000 0.299 219 G HA3 0.432 4.390 3.960 -0.003 0.000 0.299 219 G C -0.790 173.957 174.900 -0.255 0.000 1.315 219 G CA -0.223 44.742 45.100 -0.225 0.000 1.045 219 G HN 0.842 nan 8.290 nan 0.000 0.517 220 D N -3.110 117.158 120.400 -0.221 0.000 2.594 220 D HA 0.146 4.784 4.640 -0.003 0.000 0.256 220 D C 0.446 176.734 176.300 -0.020 0.000 1.393 220 D CA -0.674 53.248 54.000 -0.130 0.000 0.797 220 D CB -0.247 40.552 40.800 -0.002 0.000 1.110 220 D HN 0.227 nan 8.370 nan 0.000 0.495 221 F N 0.063 119.977 119.950 -0.060 0.000 2.656 221 F HA -0.224 4.301 4.527 -0.003 0.000 0.381 221 F C 0.038 175.813 175.800 -0.042 0.000 0.603 221 F CA 0.589 58.539 58.000 -0.083 0.000 1.335 221 F CB -1.383 37.548 39.000 -0.114 0.000 1.836 221 F HN 0.066 nan 8.300 nan 0.000 0.290 222 E N 1.420 121.692 120.200 0.119 0.000 2.175 222 E HA 0.253 4.600 4.350 -0.003 0.000 0.278 222 E C -1.658 174.974 176.600 0.053 0.000 0.969 222 E CA -1.612 54.845 56.400 0.094 0.000 0.796 222 E CB 1.370 31.126 29.700 0.095 0.000 1.104 222 E HN -0.113 nan 8.360 nan 0.000 0.395 223 P HA -0.274 nan 4.420 nan 0.000 0.218 223 P C 1.244 178.578 177.300 0.056 0.000 1.152 223 P CA 1.454 64.579 63.100 0.042 0.000 0.857 223 P CB 0.408 32.119 31.700 0.019 0.000 0.787 224 E N 0.407 120.629 120.200 0.036 0.000 2.085 224 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 224 E C 2.115 178.765 176.600 0.082 0.000 0.994 224 E CA 2.077 58.501 56.400 0.040 0.000 0.801 224 E CB -0.862 28.840 29.700 0.003 0.000 0.743 224 E HN 0.282 nan 8.360 nan 0.000 0.453 225 S N -0.809 114.915 115.700 0.040 0.000 2.399 225 S HA -0.071 4.397 4.470 -0.003 0.000 0.231 225 S C 2.168 176.768 174.600 0.000 0.000 1.022 225 S CA 1.096 59.302 58.200 0.011 0.000 0.983 225 S CB -0.821 62.363 63.200 -0.027 0.000 0.803 225 S HN 0.390 nan 8.310 nan 0.000 0.480 226 G N 0.127 108.933 108.800 0.010 0.000 2.404 226 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.214 226 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.214 226 G C 1.237 176.146 174.900 0.015 0.000 1.189 226 G CA 0.755 45.847 45.100 -0.014 0.000 0.789 226 G HN 0.564 nan 8.290 nan 0.000 0.533 227 Y N 1.626 121.898 120.300 -0.046 0.000 2.040 227 Y HA -0.254 4.294 4.550 -0.003 0.000 0.275 227 Y C 3.097 178.975 175.900 -0.038 0.000 1.171 227 Y CA 2.442 60.519 58.100 -0.039 0.000 1.123 227 Y CB -0.203 38.237 38.460 -0.033 0.000 0.963 227 Y HN 0.090 nan 8.280 nan 0.000 0.493 228 R N 0.108 120.714 120.500 0.177 0.000 2.091 228 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 228 R C 2.546 178.824 176.300 -0.036 0.000 1.136 228 R CA 1.500 57.645 56.100 0.076 0.000 0.959 228 R CB -0.872 29.483 30.300 0.093 0.000 0.856 228 R HN 0.517 nan 8.270 nan 0.000 0.437 229 A N 0.093 122.883 122.820 -0.050 0.000 1.873 229 A HA -0.170 4.148 4.320 -0.003 0.000 0.215 229 A C 2.068 179.588 177.584 -0.106 0.000 1.186 229 A CA 1.492 53.485 52.037 -0.073 0.000 0.616 229 A CB -0.461 18.487 19.000 -0.087 0.000 0.823 229 A HN 0.231 nan 8.150 nan 0.000 0.442 230 M N -0.133 119.382 119.600 -0.142 0.000 2.144 230 M HA -0.225 4.253 4.480 -0.003 0.000 0.260 230 M C 2.105 178.301 176.300 -0.174 0.000 1.067 230 M CA 2.093 57.292 55.300 -0.169 0.000 1.095 230 M CB -0.820 31.662 32.600 -0.198 0.000 1.365 230 M HN 0.597 nan 8.290 nan 0.000 0.406 231 Q N -0.763 118.912 119.800 -0.208 0.000 2.020 231 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 231 Q C 2.148 178.095 176.000 -0.088 0.000 0.982 231 Q CA 1.990 57.688 55.803 -0.174 0.000 0.838 231 Q CB -0.138 28.489 28.738 -0.185 0.000 0.899 231 Q HN 0.637 nan 8.270 nan 0.000 0.423 232 Q N -0.259 119.504 119.800 -0.062 0.000 2.170 232 Q HA -0.160 4.178 4.340 -0.003 0.000 0.203 232 Q C 2.023 178.022 176.000 -0.001 0.000 0.976 232 Q CA 1.073 56.866 55.803 -0.018 0.000 0.858 232 Q CB 0.013 28.748 28.738 -0.005 0.000 0.907 232 Q HN 0.448 nan 8.270 nan 0.000 0.433 233 I N 0.160 120.705 120.570 -0.043 0.000 2.233 233 I HA -0.260 3.908 4.170 -0.003 0.000 0.243 233 I C 1.648 177.721 176.117 -0.073 0.000 1.093 233 I CA 1.077 62.338 61.300 -0.065 0.000 1.380 233 I CB 0.031 37.928 38.000 -0.172 0.000 1.067 233 I HN 0.122 nan 8.210 nan 0.000 0.413 234 L N -0.890 120.279 121.223 -0.089 0.000 2.599 234 L HA 0.075 4.413 4.340 -0.003 0.000 0.230 234 L C 1.951 178.811 176.870 -0.018 0.000 1.141 234 L CA 0.273 55.073 54.840 -0.066 0.000 0.877 234 L CB -0.366 41.641 42.059 -0.087 0.000 1.009 234 L HN 0.014 nan 8.230 nan 0.000 0.447 235 S N -0.956 114.743 115.700 -0.002 0.000 2.575 235 S HA 0.109 4.577 4.470 -0.003 0.000 0.215 235 S C 0.781 175.411 174.600 0.050 0.000 0.966 235 S CA -0.072 58.138 58.200 0.016 0.000 0.911 235 S CB 0.067 63.270 63.200 0.006 0.000 0.780 235 S HN 0.398 nan 8.310 nan 0.000 0.514 236 Q N 1.571 121.423 119.800 0.087 0.000 2.260 236 Q HA 0.234 4.572 4.340 -0.003 0.000 0.242 236 Q C -1.694 174.392 176.000 0.144 0.000 0.932 236 Q CA -1.921 53.961 55.803 0.132 0.000 0.891 236 Q CB 0.103 28.975 28.738 0.224 0.000 1.222 236 Q HN 0.102 nan 8.270 nan 0.000 0.453 237 P HA -0.233 nan 4.420 nan 0.000 0.212 237 P C -0.015 177.417 177.300 0.220 0.000 1.178 237 P CA 1.583 64.764 63.100 0.136 0.000 0.915 237 P CB 0.003 31.770 31.700 0.111 0.000 0.788 238 H N 0.606 119.764 119.070 0.147 0.000 2.604 238 H HA 0.363 4.917 4.556 -0.003 0.000 0.306 238 H C 0.351 175.945 175.328 0.445 0.000 1.075 238 H CA -0.922 55.263 56.048 0.229 0.000 1.357 238 H CB 0.574 30.435 29.762 0.166 0.000 1.426 238 H HN 0.022 nan 8.280 nan 0.000 0.470 239 R N 4.988 125.693 120.500 0.341 0.000 2.686 239 R HA 0.488 4.826 4.340 -0.003 0.000 0.283 239 R C -3.164 172.964 176.300 -0.287 0.000 0.978 239 R CA -2.106 54.033 56.100 0.065 0.000 0.897 239 R CB 1.547 31.849 30.300 0.004 0.000 1.192 239 R HN 0.339 nan 8.270 nan 0.000 0.457 240 P HA -0.008 nan 4.420 nan 0.000 0.270 240 P C 0.234 177.327 177.300 -0.344 0.000 1.227 240 P CA -0.191 62.348 63.100 -0.936 0.000 0.788 240 P CB 0.882 31.788 31.700 -1.324 0.000 0.926 241 T N -2.462 112.004 114.554 -0.147 0.000 3.037 241 T HA 0.476 4.824 4.350 -0.003 0.000 0.251 241 T C 0.467 175.151 174.700 -0.026 0.000 1.079 241 T CA 0.409 62.526 62.100 0.029 0.000 1.067 241 T CB -0.144 68.851 68.868 0.213 0.000 0.948 241 T HN 0.624 nan 8.240 nan 0.000 0.496 242 A N 0.227 122.948 122.820 -0.165 0.000 2.572 242 A HA 0.724 5.042 4.320 -0.003 0.000 0.295 242 A C -1.506 175.959 177.584 -0.198 0.000 1.072 242 A CA -0.693 51.172 52.037 -0.285 0.000 0.691 242 A CB 2.039 20.640 19.000 -0.664 0.000 1.291 242 A HN 0.290 nan 8.150 nan 0.000 0.404 243 V N 1.689 121.517 119.914 -0.144 0.000 2.577 243 V HA 0.498 4.616 4.120 -0.003 0.000 0.303 243 V C -1.301 174.806 176.094 0.021 0.000 1.042 243 V CA -0.389 61.858 62.300 -0.089 0.000 0.872 243 V CB 1.683 33.421 31.823 -0.142 0.000 0.998 243 V HN 0.868 nan 8.190 nan 0.000 0.423 244 F N 5.693 125.535 119.950 -0.180 0.000 2.371 244 F HA 0.572 5.097 4.527 -0.003 0.000 0.363 244 F C -0.044 175.619 175.800 -0.228 0.000 1.122 244 F CA -1.340 56.532 58.000 -0.212 0.000 1.129 244 F CB 0.740 39.461 39.000 -0.465 0.000 1.173 244 F HN 0.563 nan 8.300 nan 0.000 0.489 245 C N 6.851 125.922 119.300 -0.381 0.000 2.264 245 C HA 0.513 4.971 4.460 -0.003 0.000 0.324 245 C C 1.774 176.375 174.990 -0.649 0.000 1.267 245 C CA 0.131 58.857 59.018 -0.485 0.000 1.618 245 C CB -0.333 27.292 27.740 -0.192 0.000 2.278 245 C HN 1.086 nan 8.230 nan 0.000 0.499 246 G N 4.043 112.371 108.800 -0.786 0.000 2.581 246 G HA2 0.248 4.206 3.960 -0.003 0.000 0.223 246 G HA3 0.248 4.206 3.960 -0.003 0.000 0.223 246 G C 0.696 175.487 174.900 -0.182 0.000 1.094 246 G CA 1.007 45.758 45.100 -0.582 0.000 0.736 246 G HN 1.332 nan 8.290 nan 0.000 0.588 247 G N -1.439 107.318 108.800 -0.071 0.000 2.766 247 G HA2 0.430 4.388 3.960 -0.003 0.000 0.297 247 G HA3 0.430 4.388 3.960 -0.003 0.000 0.297 247 G C -0.248 174.704 174.900 0.087 0.000 1.431 247 G CA -0.082 45.078 45.100 0.101 0.000 1.042 247 G HN -0.110 nan 8.290 nan 0.000 0.542 248 D N 1.083 121.546 120.400 0.106 0.000 2.126 248 D HA -0.158 4.480 4.640 -0.003 0.000 0.190 248 D C 2.581 179.032 176.300 0.252 0.000 1.001 248 D CA 0.937 55.027 54.000 0.151 0.000 0.841 248 D CB 0.186 41.040 40.800 0.091 0.000 0.949 248 D HN 0.313 nan 8.370 nan 0.000 0.446 249 I N 0.358 121.046 120.570 0.197 0.000 2.264 249 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 249 I C 2.381 178.566 176.117 0.113 0.000 1.111 249 I CA 0.966 62.366 61.300 0.168 0.000 1.382 249 I CB -0.826 37.243 38.000 0.116 0.000 1.060 249 I HN 0.147 nan 8.210 nan 0.000 0.418 250 M N -0.054 119.602 119.600 0.093 0.000 2.175 250 M HA -0.143 4.335 4.480 -0.003 0.000 0.264 250 M C 2.332 178.651 176.300 0.032 0.000 1.063 250 M CA 1.732 57.052 55.300 0.032 0.000 1.119 250 M CB -0.169 32.403 32.600 -0.047 0.000 1.377 250 M HN 0.236 nan 8.290 nan 0.000 0.415 251 A N 0.452 123.313 122.820 0.068 0.000 1.969 251 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 251 A C 2.095 179.747 177.584 0.114 0.000 1.169 251 A CA 1.746 53.832 52.037 0.082 0.000 0.635 251 A CB -0.766 18.309 19.000 0.124 0.000 0.810 251 A HN 0.694 nan 8.150 nan 0.000 0.445 252 M N -0.294 119.387 119.600 0.136 0.000 2.213 252 M HA -0.003 4.475 4.480 -0.003 0.000 0.263 252 M C 1.858 178.141 176.300 -0.028 0.000 1.062 252 M CA 2.113 57.380 55.300 -0.055 0.000 1.105 252 M CB -0.571 31.807 32.600 -0.370 0.000 1.385 252 M HN 0.176 nan 8.290 nan 0.000 0.417 253 G N -0.127 108.688 108.800 0.025 0.000 2.408 253 G HA2 -0.028 3.929 3.960 -0.003 0.000 0.217 253 G HA3 -0.028 3.929 3.960 -0.003 0.000 0.217 253 G C 1.597 176.543 174.900 0.077 0.000 1.150 253 G CA 0.775 45.927 45.100 0.087 0.000 0.776 253 G HN 0.663 nan 8.290 nan 0.000 0.542 254 A N 0.476 123.303 122.820 0.012 0.000 1.902 254 A HA 0.050 4.368 4.320 -0.003 0.000 0.217 254 A C 2.345 179.905 177.584 -0.041 0.000 1.181 254 A CA 1.368 53.377 52.037 -0.047 0.000 0.623 254 A CB -0.401 18.567 19.000 -0.053 0.000 0.818 254 A HN 0.287 nan 8.150 nan 0.000 0.443 255 L N -0.553 120.672 121.223 0.003 0.000 1.989 255 L HA -0.206 4.132 4.340 -0.003 0.000 0.211 255 L C 2.806 179.678 176.870 0.002 0.000 1.071 255 L CA 1.652 56.498 54.840 0.010 0.000 0.749 255 L CB -1.549 40.530 42.059 0.033 0.000 0.890 255 L HN 0.594 nan 8.230 nan 0.000 0.431 256 C N -0.845 118.476 119.300 0.034 0.000 2.367 256 C HA -0.305 4.153 4.460 -0.003 0.000 0.276 256 C C 3.021 178.051 174.990 0.068 0.000 1.195 256 C CA 1.116 60.190 59.018 0.094 0.000 1.756 256 C CB -1.192 26.670 27.740 0.203 0.000 2.046 256 C HN 0.639 nan 8.230 nan 0.000 0.453 257 A N 0.154 122.916 122.820 -0.098 0.000 1.892 257 A HA -0.021 4.296 4.320 -0.003 0.000 0.218 257 A C 2.453 179.919 177.584 -0.196 0.000 1.188 257 A CA 2.845 54.625 52.037 -0.428 0.000 0.631 257 A CB -1.344 17.158 19.000 -0.830 0.000 0.822 257 A HN 0.901 nan 8.150 nan 0.000 0.447 258 A N -0.046 122.692 122.820 -0.137 0.000 1.859 258 A HA -0.304 4.014 4.320 -0.003 0.000 0.217 258 A C 1.994 179.551 177.584 -0.045 0.000 1.198 258 A CA 2.151 54.137 52.037 -0.085 0.000 0.629 258 A CB -0.940 18.023 19.000 -0.062 0.000 0.830 258 A HN 0.661 nan 8.150 nan 0.000 0.446 259 D N -0.555 119.832 120.400 -0.021 0.000 2.158 259 D HA -0.200 4.438 4.640 -0.003 0.000 0.197 259 D C 1.715 178.019 176.300 0.007 0.000 0.995 259 D CA 1.677 55.678 54.000 0.001 0.000 0.846 259 D CB -0.165 40.644 40.800 0.016 0.000 0.941 259 D HN 0.688 nan 8.370 nan 0.000 0.456 260 E N -0.629 119.578 120.200 0.011 0.000 2.208 260 E HA -0.031 4.317 4.350 -0.003 0.000 0.193 260 E C 1.651 178.255 176.600 0.006 0.000 0.988 260 E CA 0.390 56.807 56.400 0.027 0.000 0.828 260 E CB 0.080 29.830 29.700 0.083 0.000 0.763 260 E HN 0.419 nan 8.360 nan 0.000 0.478 261 M N -0.262 119.326 119.600 -0.021 0.000 2.530 261 M HA 0.163 4.641 4.480 -0.003 0.000 0.231 261 M C 0.932 177.225 176.300 -0.012 0.000 1.180 261 M CA 0.241 55.528 55.300 -0.021 0.000 0.985 261 M CB 0.686 33.259 32.600 -0.044 0.000 1.623 261 M HN 0.231 nan 8.290 nan 0.000 0.475 262 G N 0.920 109.716 108.800 -0.006 0.000 2.196 262 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.268 262 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.268 262 G C 0.026 174.924 174.900 -0.004 0.000 0.975 262 G CA -0.075 45.024 45.100 -0.001 0.000 0.648 262 G HN 0.349 nan 8.290 nan 0.000 0.538 263 L N -0.226 120.989 121.223 -0.013 0.000 2.473 263 L HA 0.663 5.001 4.340 -0.003 0.000 0.268 263 L C 0.870 177.736 176.870 -0.006 0.000 1.215 263 L CA -0.351 54.481 54.840 -0.013 0.000 0.823 263 L CB 0.705 42.748 42.059 -0.028 0.000 1.099 263 L HN 0.168 nan 8.230 nan 0.000 0.483 264 R N 0.807 121.306 120.500 -0.001 0.000 2.494 264 R HA 0.600 4.938 4.340 -0.003 0.000 0.305 264 R C -1.634 174.672 176.300 0.009 0.000 0.959 264 R CA -0.797 55.307 56.100 0.006 0.000 0.864 264 R CB 1.404 31.710 30.300 0.010 0.000 1.159 264 R HN 0.310 nan 8.270 nan 0.000 0.446 265 V N 6.849 126.771 119.914 0.014 0.000 2.384 265 V HA 0.437 4.555 4.120 -0.003 0.000 0.287 265 V C -1.680 174.432 176.094 0.030 0.000 1.020 265 V CA -1.193 61.119 62.300 0.020 0.000 0.850 265 V CB 1.914 33.749 31.823 0.021 0.000 0.987 265 V HN 0.705 nan 8.190 nan 0.000 0.436 266 P HA 0.155 nan 4.420 nan 0.000 0.274 266 P C 0.652 177.975 177.300 0.039 0.000 1.352 266 P CA -0.107 63.015 63.100 0.036 0.000 0.947 266 P CB 0.831 32.562 31.700 0.051 0.000 1.437 267 Q N 0.356 120.175 119.800 0.031 0.000 2.173 267 Q HA -0.174 4.164 4.340 -0.003 0.000 0.208 267 Q C 1.465 177.482 176.000 0.027 0.000 0.989 267 Q CA 1.989 57.809 55.803 0.028 0.000 0.872 267 Q CB -0.534 28.216 28.738 0.021 0.000 0.909 267 Q HN 0.299 nan 8.270 nan 0.000 0.420 268 D N -1.197 119.215 120.400 0.020 0.000 2.394 268 D HA 0.082 4.720 4.640 -0.003 0.000 0.226 268 D C -0.178 176.127 176.300 0.008 0.000 0.990 268 D CA 0.604 54.611 54.000 0.013 0.000 0.902 268 D CB 0.975 41.776 40.800 0.002 0.000 1.038 268 D HN 0.096 nan 8.370 nan 0.000 0.499 269 V N -0.566 119.348 119.914 -0.000 0.000 2.711 269 V HA 0.462 4.580 4.120 -0.003 0.000 0.304 269 V C -0.235 175.847 176.094 -0.021 0.000 1.097 269 V CA -1.011 61.273 62.300 -0.026 0.000 0.906 269 V CB 1.915 33.699 31.823 -0.065 0.000 1.015 269 V HN -0.238 nan 8.190 nan 0.000 0.427 270 S N 3.760 119.434 115.700 -0.044 0.000 2.554 270 S HA 0.823 5.291 4.470 -0.003 0.000 0.278 270 S C -0.632 173.925 174.600 -0.072 0.000 1.242 270 S CA -0.370 57.798 58.200 -0.052 0.000 1.051 270 S CB 1.229 64.354 63.200 -0.124 0.000 0.986 270 S HN 0.768 nan 8.310 nan 0.000 0.502 271 L N 4.610 125.821 121.223 -0.019 0.000 2.410 271 L HA 0.675 5.013 4.340 -0.003 0.000 0.270 271 L C -1.140 175.754 176.870 0.040 0.000 0.983 271 L CA -0.426 54.413 54.840 -0.002 0.000 0.822 271 L CB 1.477 43.539 42.059 0.005 0.000 1.285 271 L HN 0.704 nan 8.230 nan 0.000 0.409 272 I N 3.629 124.247 120.570 0.080 0.000 2.545 272 I HA 0.758 4.926 4.170 -0.003 0.000 0.292 272 I C 0.049 176.275 176.117 0.181 0.000 1.040 272 I CA -0.278 61.092 61.300 0.115 0.000 1.068 272 I CB 1.881 39.961 38.000 0.133 0.000 1.251 272 I HN 0.740 nan 8.210 nan 0.000 0.424 273 G N 5.355 114.225 108.800 0.117 0.000 2.828 273 G HA2 0.430 4.388 3.960 -0.003 0.000 0.244 273 G HA3 0.430 4.388 3.960 -0.003 0.000 0.244 273 G C -2.066 172.970 174.900 0.228 0.000 1.365 273 G CA -0.429 44.754 45.100 0.139 0.000 1.041 273 G HN 0.592 nan 8.290 nan 0.000 0.560 274 Y N -0.904 119.434 120.300 0.063 0.000 2.390 274 Y HA 0.416 4.964 4.550 -0.003 0.000 0.324 274 Y C -0.411 175.477 175.900 -0.020 0.000 1.151 274 Y CA -0.528 57.611 58.100 0.066 0.000 1.053 274 Y CB 2.051 40.587 38.460 0.127 0.000 1.277 274 Y HN 0.659 nan 8.280 nan 0.000 0.432 275 D N 1.420 122.007 120.400 0.313 0.000 1.874 275 D HA -0.186 4.451 4.640 -0.003 0.000 0.249 275 D C -0.569 175.779 176.300 0.080 0.000 0.589 275 D CA 1.004 55.114 54.000 0.184 0.000 1.013 275 D CB -0.841 40.001 40.800 0.069 0.000 1.484 275 D HN 0.496 nan 8.370 nan 0.000 0.774 276 N N 0.514 119.239 118.700 0.041 0.000 2.648 276 N HA -0.155 4.583 4.740 -0.003 0.000 0.265 276 N C -0.379 175.166 175.510 0.059 0.000 1.100 276 N CA 0.909 53.980 53.050 0.035 0.000 0.715 276 N CB -1.193 37.399 38.487 0.176 0.000 0.881 276 N HN 0.458 nan 8.380 nan 0.000 0.548 277 V N -0.362 119.570 119.914 0.030 0.000 2.881 277 V HA 0.326 4.444 4.120 -0.003 0.000 0.303 277 V C 1.968 178.094 176.094 0.053 0.000 1.070 277 V CA -0.272 62.069 62.300 0.069 0.000 1.074 277 V CB 1.149 33.035 31.823 0.105 0.000 1.012 277 V HN 0.429 nan 8.190 nan 0.000 0.482 278 R N 1.304 121.851 120.500 0.078 0.000 2.204 278 R HA -0.151 4.187 4.340 -0.003 0.000 0.253 278 R C 1.109 177.488 176.300 0.131 0.000 1.172 278 R CA 1.959 58.113 56.100 0.089 0.000 0.994 278 R CB -0.143 30.211 30.300 0.089 0.000 0.874 278 R HN 0.849 nan 8.270 nan 0.000 0.462 279 N N -0.804 118.001 118.700 0.174 0.000 2.205 279 N HA 0.079 4.817 4.740 -0.003 0.000 0.201 279 N C 1.121 176.758 175.510 0.213 0.000 1.128 279 N CA 0.501 53.739 53.050 0.313 0.000 0.867 279 N CB 0.510 39.238 38.487 0.401 0.000 0.996 279 N HN 0.112 nan 8.380 nan 0.000 0.503 280 A N 1.715 124.408 122.820 -0.212 0.000 1.958 280 A HA -0.214 4.104 4.320 -0.003 0.000 0.221 280 A C 2.185 179.377 177.584 -0.654 0.000 1.178 280 A CA 1.333 52.743 52.037 -1.046 0.000 0.642 280 A CB -0.467 18.102 19.000 -0.717 0.000 0.816 280 A HN 0.114 nan 8.150 nan 0.000 0.453 281 R N -1.196 119.093 120.500 -0.352 0.000 2.241 281 R HA -0.125 4.213 4.340 -0.003 0.000 0.224 281 R C 0.257 176.310 176.300 -0.410 0.000 1.101 281 R CA 1.334 57.188 56.100 -0.411 0.000 0.995 281 R CB -0.389 29.561 30.300 -0.585 0.000 0.870 281 R HN 0.701 nan 8.270 nan 0.000 0.463 282 Y N -1.004 119.365 120.300 0.114 0.000 2.607 282 Y HA 0.196 4.744 4.550 -0.003 0.000 0.266 282 Y C 0.038 176.134 175.900 0.327 0.000 1.178 282 Y CA -0.960 57.248 58.100 0.180 0.000 1.226 282 Y CB 0.286 38.834 38.460 0.147 0.000 1.144 282 Y HN -0.206 nan 8.280 nan 0.000 0.528 283 F N 0.261 120.272 119.950 0.102 0.000 2.390 283 F HA 0.317 4.842 4.527 -0.004 0.000 0.307 283 F C 0.862 176.698 175.800 0.060 0.000 1.227 283 F CA -0.976 57.069 58.000 0.075 0.000 1.179 283 F CB 0.526 39.553 39.000 0.044 0.000 1.280 283 F HN -0.352 nan 8.300 nan 0.000 0.548 284 T N 3.914 118.609 114.554 0.235 0.000 2.833 284 T HA 0.372 4.720 4.350 -0.003 0.000 0.297 284 T C -2.357 172.413 174.700 0.116 0.000 1.015 284 T CA -1.037 61.147 62.100 0.138 0.000 0.963 284 T CB 1.374 70.294 68.868 0.088 0.000 0.955 284 T HN 0.234 nan 8.240 nan 0.000 0.449 285 P HA 0.487 nan 4.420 nan 0.000 0.279 285 P C -0.669 176.695 177.300 0.107 0.000 1.276 285 P CA -0.715 62.439 63.100 0.091 0.000 0.801 285 P CB 0.603 32.339 31.700 0.060 0.000 1.127 286 A N 1.129 123.984 122.820 0.059 0.000 2.553 286 A HA 0.064 4.382 4.320 -0.003 0.000 0.258 286 A C 0.359 177.920 177.584 -0.037 0.000 1.069 286 A CA -0.062 51.972 52.037 -0.005 0.000 0.767 286 A CB -1.191 17.768 19.000 -0.067 0.000 0.997 286 A HN 0.545 nan 8.150 nan 0.000 0.512 287 L N 3.472 124.636 121.223 -0.099 0.000 2.490 287 L HA 0.205 4.543 4.340 -0.003 0.000 0.274 287 L C 0.697 177.483 176.870 -0.141 0.000 1.201 287 L CA 1.200 55.962 54.840 -0.131 0.000 0.869 287 L CB 0.600 42.479 42.059 -0.301 0.000 1.123 287 L HN 0.674 nan 8.230 nan 0.000 0.484 288 T N 4.212 118.714 114.554 -0.086 0.000 2.767 288 T HA 0.568 4.916 4.350 -0.003 0.000 0.288 288 T C -0.139 174.491 174.700 -0.115 0.000 0.963 288 T CA -0.214 61.821 62.100 -0.108 0.000 1.019 288 T CB 0.930 69.761 68.868 -0.062 0.000 0.923 288 T HN 0.820 nan 8.240 nan 0.000 0.468 289 T N 2.267 116.725 114.554 -0.161 0.000 2.718 289 T HA 0.516 4.864 4.350 -0.003 0.000 0.306 289 T C -1.557 173.014 174.700 -0.215 0.000 1.485 289 T CA -0.714 61.298 62.100 -0.148 0.000 0.997 289 T CB 0.799 69.603 68.868 -0.107 0.000 1.504 289 T HN 0.288 nan 8.240 nan 0.000 0.497 290 I N 3.306 123.684 120.570 -0.319 0.000 2.365 290 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 290 I C 0.591 176.537 176.117 -0.285 0.000 1.004 290 I CA -0.466 60.565 61.300 -0.449 0.000 1.311 290 I CB 0.892 38.309 38.000 -0.972 0.000 1.401 290 I HN 0.672 nan 8.210 nan 0.000 0.491 291 H N 6.325 125.270 119.070 -0.209 0.000 2.527 291 H HA 0.219 4.773 4.556 -0.003 0.000 0.321 291 H C -0.677 174.657 175.328 0.011 0.000 1.087 291 H CA -0.574 55.428 56.048 -0.077 0.000 1.337 291 H CB 1.398 31.123 29.762 -0.061 0.000 1.440 291 H HN 0.529 nan 8.280 nan 0.000 0.490 292 Q N 6.550 126.111 119.800 -0.398 0.000 2.278 292 Q HA 0.305 4.643 4.340 -0.003 0.000 0.257 292 Q C -2.639 173.028 176.000 -0.554 0.000 0.928 292 Q CA -2.190 53.502 55.803 -0.186 0.000 0.932 292 Q CB 1.472 30.270 28.738 0.101 0.000 1.221 292 Q HN 0.445 nan 8.270 nan 0.000 0.434 293 P HA 0.146 nan 4.420 nan 0.000 0.268 293 P C -0.682 176.568 177.300 -0.083 0.000 1.541 293 P CA -0.057 62.966 63.100 -0.128 0.000 1.093 293 P CB 0.716 32.456 31.700 0.066 0.000 1.551 294 K N 1.454 121.784 120.400 -0.118 0.000 2.001 294 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 294 K C 1.123 177.690 176.600 -0.055 0.000 1.048 294 K CA 1.746 57.975 56.287 -0.097 0.000 0.932 294 K CB -0.266 32.161 32.500 -0.120 0.000 0.715 294 K HN 0.271 nan 8.250 nan 0.000 0.437 295 D N 0.439 120.830 120.400 -0.015 0.000 2.103 295 D HA -0.184 4.454 4.640 -0.003 0.000 0.190 295 D C 2.006 178.304 176.300 -0.003 0.000 0.997 295 D CA 2.095 56.091 54.000 -0.007 0.000 0.833 295 D CB -0.290 40.521 40.800 0.017 0.000 0.961 295 D HN 0.181 nan 8.370 nan 0.000 0.447 296 S N 0.038 115.748 115.700 0.018 0.000 2.419 296 S HA -0.140 4.328 4.470 -0.003 0.000 0.233 296 S C 1.987 176.592 174.600 0.010 0.000 1.016 296 S CA 0.421 58.633 58.200 0.022 0.000 0.974 296 S CB -0.530 62.694 63.200 0.040 0.000 0.786 296 S HN 0.246 nan 8.310 nan 0.000 0.492 297 L N 1.637 122.856 121.223 -0.006 0.000 2.093 297 L HA 0.095 4.433 4.340 -0.003 0.000 0.208 297 L C 2.459 179.320 176.870 -0.015 0.000 1.085 297 L CA 1.402 56.233 54.840 -0.016 0.000 0.755 297 L CB -0.814 41.225 42.059 -0.034 0.000 0.904 297 L HN 0.447 nan 8.230 nan 0.000 0.435 298 G N -1.016 107.770 108.800 -0.023 0.000 2.404 298 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.213 298 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.213 298 G C 1.379 176.293 174.900 0.023 0.000 1.189 298 G CA 0.612 45.702 45.100 -0.016 0.000 0.796 298 G HN 0.525 nan 8.290 nan 0.000 0.532 299 E N 0.021 120.228 120.200 0.012 0.000 2.118 299 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 299 E C 2.309 178.954 176.600 0.076 0.000 0.992 299 E CA 1.650 58.075 56.400 0.042 0.000 0.804 299 E CB -0.368 29.342 29.700 0.018 0.000 0.741 299 E HN 0.313 nan 8.360 nan 0.000 0.458 300 T N 0.502 115.081 114.554 0.042 0.000 2.674 300 T HA -0.111 4.236 4.350 -0.003 0.000 0.265 300 T C 1.861 176.579 174.700 0.030 0.000 1.039 300 T CA 1.593 63.712 62.100 0.031 0.000 1.150 300 T CB -0.422 68.454 68.868 0.014 0.000 0.864 300 T HN 0.418 nan 8.240 nan 0.000 0.427 301 A N 0.984 123.821 122.820 0.028 0.000 1.892 301 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 301 A C 2.035 179.634 177.584 0.025 0.000 1.188 301 A CA 1.780 53.824 52.037 0.011 0.000 0.631 301 A CB -1.121 17.884 19.000 0.008 0.000 0.822 301 A HN 0.536 nan 8.150 nan 0.000 0.447 302 F N 1.067 120.970 119.950 -0.079 0.000 2.269 302 F HA -0.159 4.365 4.527 -0.004 0.000 0.301 302 F C 1.917 177.649 175.800 -0.113 0.000 1.082 302 F CA 1.800 59.738 58.000 -0.103 0.000 1.360 302 F CB -0.098 38.843 39.000 -0.098 0.000 1.041 302 F HN 0.210 nan 8.300 nan 0.000 0.512 303 N N 0.043 118.764 118.700 0.035 0.000 2.250 303 N HA -0.083 4.655 4.740 -0.003 0.000 0.181 303 N C 1.892 177.322 175.510 -0.132 0.000 1.017 303 N CA 1.452 54.473 53.050 -0.048 0.000 0.866 303 N CB -0.383 38.129 38.487 0.041 0.000 0.985 303 N HN 0.341 nan 8.380 nan 0.000 0.429 304 M N -0.093 119.447 119.600 -0.101 0.000 2.213 304 M HA -0.111 4.367 4.480 -0.003 0.000 0.263 304 M C 1.800 178.005 176.300 -0.159 0.000 1.062 304 M CA 0.934 56.172 55.300 -0.104 0.000 1.105 304 M CB -0.142 32.411 32.600 -0.078 0.000 1.385 304 M HN 0.070 nan 8.290 nan 0.000 0.417 305 L N 0.332 121.417 121.223 -0.231 0.000 1.988 305 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 305 L C 2.144 178.805 176.870 -0.349 0.000 1.071 305 L CA 1.632 56.301 54.840 -0.286 0.000 0.744 305 L CB -0.757 41.084 42.059 -0.363 0.000 0.893 305 L HN 0.150 nan 8.230 nan 0.000 0.433 306 L N -0.221 120.677 121.223 -0.541 0.000 2.129 306 L HA -0.270 4.068 4.340 -0.003 0.000 0.212 306 L C 2.114 178.839 176.870 -0.243 0.000 1.087 306 L CA 1.797 56.349 54.840 -0.480 0.000 0.757 306 L CB -1.029 40.702 42.059 -0.548 0.000 0.896 306 L HN 0.451 nan 8.230 nan 0.000 0.434 307 D N -0.684 119.602 120.400 -0.190 0.000 2.081 307 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 307 D C 2.358 178.605 176.300 -0.089 0.000 0.986 307 D CA 1.393 55.327 54.000 -0.110 0.000 0.837 307 D CB -0.039 40.709 40.800 -0.086 0.000 0.985 307 D HN 0.105 nan 8.370 nan 0.000 0.448 308 R N -0.404 120.042 120.500 -0.090 0.000 2.154 308 R HA -0.158 4.180 4.340 -0.003 0.000 0.248 308 R C 2.405 178.674 176.300 -0.052 0.000 1.155 308 R CA 1.056 57.120 56.100 -0.060 0.000 0.979 308 R CB -0.292 29.971 30.300 -0.061 0.000 0.869 308 R HN 0.352 nan 8.270 nan 0.000 0.452 309 I N -0.786 119.734 120.570 -0.083 0.000 2.146 309 I HA -0.261 3.907 4.170 -0.003 0.000 0.231 309 I C 2.452 178.546 176.117 -0.038 0.000 1.063 309 I CA 1.303 62.568 61.300 -0.058 0.000 1.340 309 I CB -0.543 37.404 38.000 -0.089 0.000 1.100 309 I HN 0.086 nan 8.210 nan 0.000 0.403 310 V N 0.537 120.420 119.914 -0.052 0.000 2.255 310 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 310 V C 1.494 177.576 176.094 -0.019 0.000 1.051 310 V CA 2.235 64.518 62.300 -0.029 0.000 1.018 310 V CB -0.928 30.881 31.823 -0.024 0.000 0.641 310 V HN 0.461 nan 8.190 nan 0.000 0.445 311 N N 0.202 118.886 118.700 -0.027 0.000 2.362 311 N HA 0.148 4.886 4.740 -0.003 0.000 0.204 311 N C 0.572 176.075 175.510 -0.011 0.000 1.166 311 N CA 0.258 53.299 53.050 -0.016 0.000 0.831 311 N CB -0.437 38.039 38.487 -0.019 0.000 1.008 311 N HN 0.633 nan 8.380 nan 0.000 0.472 312 K N 0.344 120.739 120.400 -0.009 0.000 2.938 312 K HA -0.285 4.033 4.320 -0.003 0.000 0.250 312 K C 0.115 176.714 176.600 -0.001 0.000 0.939 312 K CA 0.365 56.652 56.287 -0.000 0.000 0.694 312 K CB -0.962 31.544 32.500 0.010 0.000 1.267 312 K HN 0.437 nan 8.250 nan 0.000 0.483 313 R N 0.935 121.428 120.500 -0.011 0.000 2.585 313 R HA -0.086 4.252 4.340 -0.003 0.000 0.275 313 R C 0.891 177.191 176.300 -0.001 0.000 1.018 313 R CA 0.333 56.428 56.100 -0.009 0.000 1.072 313 R CB 0.609 30.897 30.300 -0.019 0.000 0.953 313 R HN 0.058 nan 8.270 nan 0.000 0.419 314 E N 2.814 123.017 120.200 0.005 0.000 2.110 314 E HA -0.008 4.340 4.350 -0.003 0.000 0.193 314 E C -0.294 176.315 176.600 0.016 0.000 0.950 314 E CA 0.880 57.289 56.400 0.015 0.000 0.840 314 E CB -0.000 29.709 29.700 0.016 0.000 0.809 314 E HN 0.680 nan 8.360 nan 0.000 0.465 315 E N 2.927 123.132 120.200 0.008 0.000 2.360 315 E HA 0.148 4.496 4.350 -0.003 0.000 0.269 315 E C -2.289 174.308 176.600 -0.005 0.000 1.022 315 E CA -1.790 54.613 56.400 0.006 0.000 0.887 315 E CB 0.099 29.801 29.700 0.002 0.000 0.990 315 E HN -0.017 nan 8.360 nan 0.000 0.426 316 P HA -0.012 nan 4.420 nan 0.000 0.271 316 P C -0.935 176.344 177.300 -0.036 0.000 1.226 316 P CA -0.040 63.043 63.100 -0.029 0.000 0.765 316 P CB 0.787 32.468 31.700 -0.033 0.000 0.835 317 Q N 1.435 121.208 119.800 -0.045 0.000 2.252 317 Q HA 0.652 4.990 4.340 -0.003 0.000 0.256 317 Q C -0.826 175.142 176.000 -0.052 0.000 1.020 317 Q CA -0.710 55.068 55.803 -0.041 0.000 0.913 317 Q CB 1.388 30.103 28.738 -0.038 0.000 1.286 317 Q HN 0.398 nan 8.270 nan 0.000 0.480 318 S N 0.792 116.466 115.700 -0.044 0.000 2.603 318 S HA 0.532 5.000 4.470 -0.003 0.000 0.274 318 S C -1.276 173.303 174.600 -0.035 0.000 1.168 318 S CA -0.565 57.606 58.200 -0.048 0.000 0.963 318 S CB 0.793 63.963 63.200 -0.050 0.000 1.078 318 S HN 0.455 nan 8.310 nan 0.000 0.477 319 I N 2.436 122.984 120.570 -0.036 0.000 2.465 319 I HA 0.371 4.539 4.170 -0.003 0.000 0.291 319 I C -0.093 176.003 176.117 -0.034 0.000 1.014 319 I CA -0.640 60.646 61.300 -0.023 0.000 1.093 319 I CB 1.981 39.972 38.000 -0.016 0.000 1.267 319 I HN 0.541 nan 8.210 nan 0.000 0.431 320 E N 4.275 124.455 120.200 -0.032 0.000 2.277 320 E HA 0.495 4.843 4.350 -0.003 0.000 0.274 320 E C -1.025 175.509 176.600 -0.110 0.000 1.022 320 E CA -0.512 55.830 56.400 -0.097 0.000 0.853 320 E CB 3.026 32.659 29.700 -0.112 0.000 1.086 320 E HN 0.255 nan 8.360 nan 0.000 0.397 321 V N 2.739 122.533 119.914 -0.201 0.000 3.046 321 V HA 0.323 4.441 4.120 -0.003 0.000 0.316 321 V C -1.279 174.630 176.094 -0.308 0.000 1.104 321 V CA -0.563 61.668 62.300 -0.115 0.000 1.006 321 V CB 1.976 33.773 31.823 -0.042 0.000 1.058 321 V HN 0.682 nan 8.190 nan 0.000 0.440 322 H N 4.269 123.379 119.070 0.065 0.000 2.658 322 H HA 0.429 4.983 4.556 -0.003 0.000 0.337 322 H C -2.576 172.808 175.328 0.092 0.000 1.009 322 H CA -1.402 54.692 56.048 0.078 0.000 1.231 322 H CB 2.092 31.892 29.762 0.065 0.000 1.508 322 H HN 0.550 nan 8.280 nan 0.000 0.517 323 P HA 0.156 nan 4.420 nan 0.000 0.275 323 P C -0.361 177.013 177.300 0.123 0.000 1.228 323 P CA -0.393 62.797 63.100 0.150 0.000 0.786 323 P CB 1.499 33.294 31.700 0.158 0.000 0.927 324 R N 2.330 122.882 120.500 0.087 0.000 2.604 324 R HA 0.448 4.786 4.340 -0.003 0.000 0.281 324 R C -0.783 175.487 176.300 -0.050 0.000 1.020 324 R CA -1.086 55.030 56.100 0.027 0.000 0.899 324 R CB 1.119 31.444 30.300 0.041 0.000 1.205 324 R HN 0.350 nan 8.270 nan 0.000 0.450 325 L N 4.425 125.582 121.223 -0.109 0.000 2.499 325 L HA 0.205 4.543 4.340 -0.003 0.000 0.273 325 L C -0.730 176.027 176.870 -0.189 0.000 1.195 325 L CA 0.383 55.105 54.840 -0.198 0.000 0.882 325 L CB 0.419 42.327 42.059 -0.252 0.000 1.133 325 L HN 0.690 nan 8.230 nan 0.000 0.483 326 I N 5.385 125.827 120.570 -0.214 0.000 2.411 326 I HA 0.305 4.473 4.170 -0.003 0.000 0.284 326 I C 0.098 176.084 176.117 -0.218 0.000 1.012 326 I CA -0.475 60.714 61.300 -0.184 0.000 1.119 326 I CB 1.628 39.536 38.000 -0.154 0.000 1.261 326 I HN 0.599 nan 8.210 nan 0.000 0.448 327 E N 6.087 126.173 120.200 -0.190 0.000 2.259 327 E HA 0.411 4.759 4.350 -0.003 0.000 0.281 327 E C 0.020 176.563 176.600 -0.094 0.000 1.027 327 E CA -0.276 56.028 56.400 -0.160 0.000 0.838 327 E CB 2.007 31.661 29.700 -0.077 0.000 1.066 327 E HN 0.504 nan 8.360 nan 0.000 0.401 328 R N 1.943 122.401 120.500 -0.071 0.000 2.792 328 R HA 0.438 4.776 4.340 -0.003 0.000 0.100 328 R C 0.348 176.643 176.300 -0.008 0.000 0.904 328 R CA -0.648 55.419 56.100 -0.054 0.000 0.707 328 R CB 0.589 30.834 30.300 -0.091 0.000 0.663 328 R HN 0.265 nan 8.270 nan 0.000 0.354 329 R N 0.897 121.396 120.500 -0.002 0.000 2.668 329 R HA 0.174 4.512 4.340 -0.003 0.000 0.435 329 R C 0.300 176.623 176.300 0.038 0.000 1.059 329 R CA 0.137 56.251 56.100 0.024 0.000 1.073 329 R CB 1.163 31.472 30.300 0.016 0.000 1.401 329 R HN 0.469 nan 8.270 nan 0.000 0.590 330 S N -1.546 114.180 115.700 0.044 0.000 2.578 330 S HA 0.215 4.683 4.470 -0.003 0.000 0.231 330 S C 0.407 175.045 174.600 0.064 0.000 0.994 330 S CA -0.302 57.928 58.200 0.050 0.000 0.956 330 S CB 0.714 63.940 63.200 0.043 0.000 0.870 330 S HN -0.067 nan 8.310 nan 0.000 0.494 331 V N 1.494 121.466 119.914 0.097 0.000 2.735 331 V HA 0.884 5.002 4.120 -0.003 0.000 0.310 331 V C -0.153 176.017 176.094 0.126 0.000 1.061 331 V CA -0.411 61.965 62.300 0.127 0.000 0.913 331 V CB 1.509 33.462 31.823 0.217 0.000 1.005 331 V HN 0.557 nan 8.190 nan 0.000 0.428 332 A N 2.473 125.383 122.820 0.150 0.000 2.423 332 A HA 0.706 5.024 4.320 -0.003 0.000 0.304 332 A C -0.681 176.987 177.584 0.141 0.000 1.104 332 A CA -0.726 51.382 52.037 0.118 0.000 0.757 332 A CB 1.057 20.113 19.000 0.094 0.000 1.313 332 A HN 0.747 nan 8.150 nan 0.000 0.423 333 D N 0.490 120.903 120.400 0.022 0.000 2.449 333 D HA 0.338 4.976 4.640 -0.003 0.000 0.236 333 D C 0.582 176.754 176.300 -0.213 0.000 1.149 333 D CA 1.316 55.269 54.000 -0.079 0.000 0.878 333 D CB 1.099 41.860 40.800 -0.064 0.000 1.198 333 D HN 0.697 nan 8.370 nan 0.000 0.446 334 G N 1.159 109.664 108.800 -0.491 0.000 2.509 334 G HA2 0.336 4.294 3.960 -0.003 0.000 0.328 334 G HA3 0.336 4.294 3.960 -0.003 0.000 0.328 334 G C -1.583 173.161 174.900 -0.261 0.000 1.194 334 G CA -0.991 43.690 45.100 -0.700 0.000 0.967 334 G HN 0.196 nan 8.290 nan 0.000 0.488 335 P HA -0.148 nan 4.420 nan 0.000 0.218 335 P C 0.661 177.708 177.300 -0.421 0.000 1.146 335 P CA 1.319 64.242 63.100 -0.295 0.000 0.820 335 P CB 0.063 31.532 31.700 -0.385 0.000 0.778 336 F N -1.168 118.715 119.950 -0.112 0.000 2.664 336 F HA 0.291 4.816 4.527 -0.003 0.000 0.303 336 F C 2.519 178.348 175.800 0.048 0.000 1.092 336 F CA -0.503 57.470 58.000 -0.045 0.000 1.305 336 F CB -0.515 38.437 39.000 -0.081 0.000 1.054 336 F HN -0.234 nan 8.300 nan 0.000 0.565 337 R N 1.277 121.850 120.500 0.121 0.000 2.122 337 R HA -0.204 4.134 4.340 -0.003 0.000 0.236 337 R C 1.399 177.755 176.300 0.093 0.000 1.129 337 R CA 2.558 58.697 56.100 0.065 0.000 0.925 337 R CB -0.573 29.719 30.300 -0.013 0.000 0.850 337 R HN 0.179 nan 8.270 nan 0.000 0.431 338 D N -0.300 120.152 120.400 0.086 0.000 2.190 338 D HA -0.193 4.445 4.640 -0.003 0.000 0.200 338 D C 1.467 177.733 176.300 -0.057 0.000 0.992 338 D CA 1.277 55.266 54.000 -0.018 0.000 0.854 338 D CB -0.362 40.368 40.800 -0.117 0.000 0.936 338 D HN 0.412 nan 8.370 nan 0.000 0.462 339 Y N 0.387 120.697 120.300 0.016 0.000 2.477 339 Y HA 0.149 4.696 4.550 -0.003 0.000 0.303 339 Y C 0.722 176.655 175.900 0.054 0.000 1.202 339 Y CA 0.046 58.173 58.100 0.045 0.000 1.282 339 Y CB -0.154 38.362 38.460 0.093 0.000 1.071 339 Y HN -0.322 nan 8.280 nan 0.000 0.510 340 R N 1.329 121.919 120.500 0.151 0.000 2.215 340 R HA 0.282 4.620 4.340 -0.003 0.000 0.336 340 R C 0.470 176.794 176.300 0.040 0.000 0.996 340 R CA -0.689 55.465 56.100 0.090 0.000 0.847 340 R CB 1.052 31.387 30.300 0.059 0.000 1.127 340 R HN 0.222 nan 8.270 nan 0.000 0.465 341 R N 0.000 120.523 120.500 0.038 0.000 2.786 341 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 341 R CA 0.000 56.112 56.100 0.020 0.000 0.921 341 R CB 0.000 30.313 30.300 0.022 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535