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 3gaf_1_F DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT DAXXXVLTPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.763 174.600 0.272 0.000 1.055 5 S CA 0.000 58.427 58.200 0.379 0.000 1.107 5 S CB 0.000 63.516 63.200 0.527 0.000 0.593 6 P HA 0.224 nan 4.420 nan 0.000 0.245 6 P C -0.111 177.013 177.300 -0.294 0.000 1.212 6 P CA 0.437 63.424 63.100 -0.188 0.000 0.774 6 P CB -0.233 31.248 31.700 -0.365 0.000 0.999 7 F N 0.458 120.442 119.950 0.056 0.000 2.954 7 F HA 0.230 4.757 4.527 0.000 0.000 0.300 7 F C 1.181 176.812 175.800 -0.281 0.000 1.206 7 F CA -0.288 57.673 58.000 -0.065 0.000 1.345 7 F CB -0.492 38.465 39.000 -0.072 0.000 1.206 7 F HN -0.030 nan 8.300 nan 0.000 0.537 8 H N 0.282 119.376 119.070 0.040 0.000 2.731 8 H HA 0.411 4.967 4.556 0.000 0.000 0.368 8 H C -0.531 174.742 175.328 -0.092 0.000 1.168 8 H CA -0.877 55.164 56.048 -0.013 0.000 1.181 8 H CB 2.695 32.455 29.762 -0.002 0.000 1.743 8 H HN -0.081 nan 8.280 nan 0.000 0.547 9 L N 2.824 124.041 121.223 -0.009 0.000 3.047 9 L HA 0.146 4.486 4.340 0.000 0.000 0.242 9 L C 0.042 176.877 176.870 -0.059 0.000 1.315 9 L CA -0.549 54.224 54.840 -0.112 0.000 1.042 9 L CB -1.082 40.821 42.059 -0.261 0.000 1.420 9 L HN 0.376 nan 8.230 nan 0.000 0.517 10 N N 1.528 120.216 118.700 -0.019 0.000 2.470 10 N HA 0.096 4.836 4.740 0.000 0.000 0.268 10 N C 0.302 175.787 175.510 -0.043 0.000 1.136 10 N CA 0.133 53.166 53.050 -0.028 0.000 0.961 10 N CB 1.013 39.483 38.487 -0.029 0.000 1.067 10 N HN 0.238 nan 8.380 nan 0.000 0.468 11 D N -1.600 118.772 120.400 -0.047 0.000 3.006 11 D HA -0.155 4.485 4.640 0.000 0.000 0.205 11 D C -0.221 176.045 176.300 -0.056 0.000 1.075 11 D CA 0.793 54.767 54.000 -0.045 0.000 1.000 11 D CB -1.075 39.706 40.800 -0.030 0.000 1.097 11 D HN 0.642 nan 8.370 nan 0.000 0.426 12 A N 0.406 123.180 122.820 -0.076 0.000 2.354 12 A HA 0.565 4.885 4.320 0.000 0.000 0.269 12 A C 0.366 177.886 177.584 -0.107 0.000 1.109 12 A CA -0.225 51.764 52.037 -0.080 0.000 0.800 12 A CB 1.270 20.210 19.000 -0.101 0.000 1.045 12 A HN 0.056 nan 8.150 nan 0.000 0.489 13 V N 1.681 121.549 119.914 -0.076 0.000 2.378 13 V HA 0.611 4.731 4.120 0.000 0.000 0.288 13 V C 0.301 176.389 176.094 -0.010 0.000 1.016 13 V CA -0.192 62.050 62.300 -0.096 0.000 0.840 13 V CB 1.069 32.875 31.823 -0.028 0.000 0.994 13 V HN 1.144 nan 8.190 nan 0.000 0.431 14 A N 6.402 129.229 122.820 0.012 0.000 2.304 14 A HA 0.835 5.155 4.320 0.000 0.000 0.314 14 A C -0.561 177.076 177.584 0.087 0.000 1.187 14 A CA -0.509 51.592 52.037 0.106 0.000 0.810 14 A CB 0.578 19.746 19.000 0.280 0.000 1.183 14 A HN 0.793 nan 8.150 nan 0.000 0.487 15 I N 2.697 123.314 120.570 0.078 0.000 2.371 15 I HA 0.330 4.500 4.170 0.000 0.000 0.290 15 I C -0.656 175.478 176.117 0.028 0.000 1.028 15 I CA -0.358 60.976 61.300 0.056 0.000 1.345 15 I CB 1.510 39.540 38.000 0.050 0.000 1.407 15 I HN 0.292 nan 8.210 nan 0.000 0.501 16 V N 5.081 124.995 119.914 0.001 0.000 2.409 16 V HA 0.260 4.380 4.120 0.000 0.000 0.290 16 V C 0.295 176.372 176.094 -0.029 0.000 1.017 16 V CA -0.686 61.586 62.300 -0.048 0.000 0.841 16 V CB 1.608 33.359 31.823 -0.119 0.000 1.003 16 V HN 0.861 nan 8.190 nan 0.000 0.426 17 T N 0.675 115.216 114.554 -0.022 0.000 2.899 17 T HA 0.556 4.906 4.350 0.000 0.000 0.284 17 T C 1.147 175.839 174.700 -0.013 0.000 1.004 17 T CA 0.334 62.431 62.100 -0.006 0.000 1.043 17 T CB 1.460 70.330 68.868 0.005 0.000 1.013 17 T HN 1.910 nan 8.240 nan 0.000 0.518 18 G N 0.471 109.273 108.800 0.003 0.000 2.341 18 G HA2 -0.057 3.903 3.960 0.000 0.000 0.292 18 G HA3 -0.057 3.903 3.960 0.000 0.000 0.292 18 G C 0.593 175.488 174.900 -0.009 0.000 1.021 18 G CA 0.118 45.220 45.100 0.003 0.000 0.905 18 G HN 1.572 nan 8.290 nan 0.000 0.508 19 A N -0.916 121.897 122.820 -0.013 0.000 2.507 19 A HA 0.758 5.078 4.320 0.000 0.000 0.270 19 A C 2.117 179.693 177.584 -0.013 0.000 1.318 19 A CA 1.145 53.166 52.037 -0.026 0.000 0.924 19 A CB -0.071 18.904 19.000 -0.041 0.000 1.061 19 A HN 1.624 nan 8.150 nan 0.000 0.516 20 A N -0.657 122.162 122.820 -0.003 0.000 2.066 20 A HA 0.532 4.852 4.320 0.000 0.000 0.218 20 A C 1.222 178.805 177.584 -0.001 0.000 1.157 20 A CA 1.430 53.468 52.037 0.002 0.000 0.670 20 A CB -0.197 18.808 19.000 0.008 0.000 0.804 20 A HN 1.381 nan 8.150 nan 0.000 0.453 21 A N -3.941 118.876 122.820 -0.005 0.000 2.588 21 A HA 0.647 4.967 4.320 0.000 0.000 0.290 21 A C 0.929 178.507 177.584 -0.011 0.000 1.136 21 A CA 0.065 52.099 52.037 -0.005 0.000 0.681 21 A CB -0.312 18.688 19.000 -0.000 0.000 1.282 21 A HN 1.998 nan 8.150 nan 0.000 0.421 22 G N -0.346 108.449 108.800 -0.009 0.000 2.611 22 G HA2 -0.270 3.690 3.960 0.000 0.000 0.301 22 G HA3 -0.270 3.690 3.960 0.000 0.000 0.301 22 G C 1.029 175.918 174.900 -0.018 0.000 1.233 22 G CA 0.891 45.985 45.100 -0.010 0.000 0.993 22 G HN 1.314 nan 8.290 nan 0.000 0.553 23 I N 1.730 122.288 120.570 -0.020 0.000 2.179 23 I HA -0.048 4.123 4.170 0.000 0.000 0.242 23 I C 3.146 179.228 176.117 -0.059 0.000 1.088 23 I CA 1.969 63.249 61.300 -0.032 0.000 1.357 23 I CB -0.789 37.196 38.000 -0.026 0.000 1.051 23 I HN 0.640 nan 8.210 nan 0.000 0.409 24 G N 0.591 109.357 108.800 -0.057 0.000 2.446 24 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 24 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 24 G C 1.780 176.628 174.900 -0.087 0.000 1.168 24 G CA 0.752 45.804 45.100 -0.080 0.000 0.771 24 G HN 0.263 nan 8.290 nan 0.000 0.551 25 R N 0.696 121.164 120.500 -0.053 0.000 2.080 25 R HA -0.068 4.272 4.340 0.000 0.000 0.236 25 R C 2.882 179.154 176.300 -0.047 0.000 1.137 25 R CA 1.761 57.837 56.100 -0.040 0.000 0.943 25 R CB -0.600 29.688 30.300 -0.020 0.000 0.846 25 R HN 0.275 nan 8.270 nan 0.000 0.431 26 A N 1.302 124.097 122.820 -0.043 0.000 1.883 26 A HA -0.180 4.140 4.320 0.000 0.000 0.217 26 A C 2.275 179.823 177.584 -0.060 0.000 1.186 26 A CA 1.713 53.731 52.037 -0.033 0.000 0.624 26 A CB -0.628 18.360 19.000 -0.020 0.000 0.822 26 A HN 0.416 nan 8.150 nan 0.000 0.444 27 I N -0.309 120.178 120.570 -0.138 0.000 2.151 27 I HA -0.349 3.821 4.170 0.000 0.000 0.243 27 I C 3.020 178.915 176.117 -0.369 0.000 1.080 27 I CA 1.240 62.342 61.300 -0.329 0.000 1.339 27 I CB -0.404 37.293 38.000 -0.504 0.000 1.039 27 I HN 0.392 nan 8.210 nan 0.000 0.409 28 A N 0.831 123.509 122.820 -0.238 0.000 1.865 28 A HA -0.179 4.141 4.320 0.000 0.000 0.217 28 A C 2.446 180.031 177.584 0.002 0.000 1.191 28 A CA 2.133 54.097 52.037 -0.121 0.000 0.623 28 A CB -1.573 17.385 19.000 -0.070 0.000 0.826 28 A HN 0.479 nan 8.150 nan 0.000 0.444 29 G N -1.359 107.444 108.800 0.005 0.000 2.418 29 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 29 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 29 G C 1.561 176.508 174.900 0.080 0.000 1.158 29 G CA 1.686 46.810 45.100 0.039 0.000 0.771 29 G HN 0.456 nan 8.290 nan 0.000 0.545 30 T N 1.098 115.713 114.554 0.102 0.000 2.777 30 T HA -0.040 4.310 4.350 0.000 0.000 0.266 30 T C 2.039 176.912 174.700 0.288 0.000 1.040 30 T CA 0.798 63.000 62.100 0.170 0.000 1.141 30 T CB -0.263 68.713 68.868 0.181 0.000 0.868 30 T HN 0.140 nan 8.240 nan 0.000 0.444 31 F N 1.922 121.873 119.950 0.002 0.000 2.134 31 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 31 F C 2.674 178.468 175.800 -0.009 0.000 1.097 31 F CA 0.074 58.072 58.000 -0.003 0.000 1.264 31 F CB -1.377 37.617 39.000 -0.011 0.000 1.001 31 F HN 0.140 nan 8.300 nan 0.000 0.479 32 A N 0.421 123.347 122.820 0.177 0.000 1.873 32 A HA -0.272 4.048 4.320 0.000 0.000 0.218 32 A C 2.427 180.050 177.584 0.065 0.000 1.193 32 A CA 3.105 55.190 52.037 0.080 0.000 0.629 32 A CB -1.371 17.666 19.000 0.062 0.000 0.826 32 A HN 0.324 nan 8.150 nan 0.000 0.447 33 K N -0.780 119.667 120.400 0.079 0.000 2.211 33 K HA 0.188 4.508 4.320 0.000 0.000 0.204 33 K C 1.987 178.640 176.600 0.089 0.000 1.047 33 K CA 1.975 58.306 56.287 0.073 0.000 0.935 33 K CB -1.212 31.330 32.500 0.069 0.000 0.728 33 K HN 1.114 nan 8.250 nan 0.000 0.452 34 A N -1.145 121.724 122.820 0.081 0.000 2.307 34 A HA 0.499 4.819 4.320 0.000 0.000 0.218 34 A C 1.838 179.477 177.584 0.091 0.000 1.228 34 A CA 1.048 53.143 52.037 0.097 0.000 0.857 34 A CB -0.396 18.587 19.000 -0.029 0.000 0.897 34 A HN 1.512 nan 8.150 nan 0.000 0.495 35 G N -2.164 106.663 108.800 0.046 0.000 2.211 35 G HA2 0.158 4.118 3.960 0.000 0.000 0.201 35 G HA3 0.158 4.118 3.960 0.000 0.000 0.201 35 G C 0.407 175.282 174.900 -0.041 0.000 0.997 35 G CA -0.032 45.073 45.100 0.008 0.000 0.652 35 G HN 1.472 nan 8.290 nan 0.000 0.500 36 A N 0.607 123.397 122.820 -0.049 0.000 2.388 36 A HA 0.697 5.017 4.320 0.000 0.000 0.257 36 A C 0.771 178.262 177.584 -0.154 0.000 1.095 36 A CA 0.725 52.708 52.037 -0.091 0.000 0.791 36 A CB 0.511 19.486 19.000 -0.041 0.000 1.029 36 A HN 0.991 nan 8.150 nan 0.000 0.489 37 S N 1.195 116.701 115.700 -0.324 0.000 2.455 37 S HA 0.329 4.799 4.470 0.000 0.000 0.278 37 S C 0.007 174.302 174.600 -0.509 0.000 1.216 37 S CA -0.357 57.434 58.200 -0.681 0.000 1.055 37 S CB 0.216 62.527 63.200 -1.481 0.000 0.939 37 S HN 0.503 nan 8.310 nan 0.000 0.494 38 V N 4.911 124.680 119.914 -0.242 0.000 2.407 38 V HA 0.275 4.395 4.120 0.000 0.000 0.278 38 V C 0.084 176.236 176.094 0.097 0.000 1.037 38 V CA -0.711 61.572 62.300 -0.029 0.000 0.900 38 V CB 1.585 33.429 31.823 0.034 0.000 0.983 38 V HN 0.604 nan 8.190 nan 0.000 0.459 39 V N 6.256 126.245 119.914 0.125 0.000 2.320 39 V HA 0.226 4.346 4.120 0.000 0.000 0.265 39 V C 0.111 176.251 176.094 0.076 0.000 1.048 39 V CA -0.390 62.001 62.300 0.152 0.000 0.865 39 V CB 1.221 33.135 31.823 0.152 0.000 1.043 39 V HN 0.643 nan 8.190 nan 0.000 0.474 40 V N 4.426 124.379 119.914 0.065 0.000 2.461 40 V HA 0.377 4.497 4.120 0.000 0.000 0.275 40 V C 0.571 176.679 176.094 0.025 0.000 1.047 40 V CA 0.081 62.399 62.300 0.031 0.000 0.955 40 V CB 1.289 33.128 31.823 0.027 0.000 0.988 40 V HN 0.843 nan 8.190 nan 0.000 0.471 41 T N 4.248 118.811 114.554 0.015 0.000 2.863 41 T HA 0.604 4.954 4.350 0.000 0.000 0.285 41 T C -0.999 173.711 174.700 0.017 0.000 1.009 41 T CA -0.343 61.767 62.100 0.017 0.000 0.989 41 T CB 1.798 70.680 68.868 0.022 0.000 1.004 41 T HN 0.928 nan 8.240 nan 0.000 0.455 42 D N 0.732 121.147 120.400 0.025 0.000 2.622 42 D HA 0.334 4.974 4.640 0.000 0.000 0.255 42 D C 0.833 177.163 176.300 0.051 0.000 1.246 42 D CA -0.737 53.282 54.000 0.032 0.000 0.795 42 D CB 1.433 42.246 40.800 0.023 0.000 1.369 42 D HN 0.319 nan 8.370 nan 0.000 0.425 43 L N 0.482 121.742 121.223 0.062 0.000 2.042 43 L HA -0.018 4.322 4.340 0.000 0.000 0.210 43 L C 0.891 177.801 176.870 0.066 0.000 1.076 43 L CA 1.551 56.440 54.840 0.082 0.000 0.749 43 L CB -0.420 41.687 42.059 0.081 0.000 0.893 43 L HN 0.499 nan 8.230 nan 0.000 0.432 44 K N -0.719 119.708 120.400 0.045 0.000 2.234 44 K HA 0.286 4.606 4.320 0.000 0.000 0.277 44 K C 1.018 177.632 176.600 0.023 0.000 1.038 44 K CA 0.233 56.539 56.287 0.033 0.000 0.888 44 K CB 0.868 33.384 32.500 0.026 0.000 1.091 44 K HN 0.352 nan 8.250 nan 0.000 0.467 45 S N 0.639 116.349 115.700 0.016 0.000 2.383 45 S HA -0.142 4.328 4.470 0.000 0.000 0.227 45 S C 2.129 176.733 174.600 0.006 0.000 1.026 45 S CA 1.624 59.827 58.200 0.005 0.000 0.981 45 S CB -0.271 62.926 63.200 -0.005 0.000 0.818 45 S HN 1.018 nan 8.310 nan 0.000 0.472 46 E N 1.567 121.772 120.200 0.008 0.000 2.160 46 E HA 0.053 4.403 4.350 0.000 0.000 0.195 46 E C 2.173 178.778 176.600 0.009 0.000 0.991 46 E CA 1.430 57.835 56.400 0.008 0.000 0.810 46 E CB -1.803 27.902 29.700 0.008 0.000 0.742 46 E HN 0.763 nan 8.360 nan 0.000 0.466 47 G N 0.159 108.965 108.800 0.011 0.000 2.394 47 G HA2 0.090 4.050 3.960 0.000 0.000 0.215 47 G HA3 0.090 4.050 3.960 0.000 0.000 0.215 47 G C 2.033 176.939 174.900 0.010 0.000 1.165 47 G CA 1.670 46.776 45.100 0.011 0.000 0.784 47 G HN 0.867 nan 8.290 nan 0.000 0.535 48 A N 0.808 123.635 122.820 0.011 0.000 1.877 48 A HA -0.007 4.313 4.320 0.000 0.000 0.216 48 A C 2.163 179.755 177.584 0.014 0.000 1.186 48 A CA 2.149 54.193 52.037 0.012 0.000 0.620 48 A CB -0.394 18.613 19.000 0.011 0.000 0.822 48 A HN 0.371 nan 8.150 nan 0.000 0.443 49 E N -0.132 120.075 120.200 0.012 0.000 2.208 49 E HA 0.047 4.397 4.350 0.000 0.000 0.193 49 E C 1.941 178.550 176.600 0.015 0.000 0.988 49 E CA 1.067 57.475 56.400 0.014 0.000 0.828 49 E CB -0.319 29.386 29.700 0.008 0.000 0.763 49 E HN 0.503 nan 8.360 nan 0.000 0.478 50 A N -0.169 122.658 122.820 0.012 0.000 1.902 50 A HA -0.136 4.184 4.320 0.000 0.000 0.217 50 A C 2.378 179.971 177.584 0.014 0.000 1.181 50 A CA 1.542 53.586 52.037 0.012 0.000 0.623 50 A CB -0.654 18.352 19.000 0.010 0.000 0.818 50 A HN 0.190 nan 8.150 nan 0.000 0.443 51 V N -0.165 119.757 119.914 0.013 0.000 2.358 51 V HA -0.215 3.905 4.120 0.000 0.000 0.246 51 V C 3.022 179.129 176.094 0.023 0.000 1.047 51 V CA 1.857 64.165 62.300 0.014 0.000 1.035 51 V CB -1.225 30.603 31.823 0.008 0.000 0.658 51 V HN 0.608 nan 8.190 nan 0.000 0.452 52 A N 0.065 122.901 122.820 0.028 0.000 1.898 52 A HA -0.067 4.253 4.320 0.000 0.000 0.216 52 A C 2.441 180.049 177.584 0.040 0.000 1.181 52 A CA 1.970 54.032 52.037 0.041 0.000 0.620 52 A CB -0.780 18.248 19.000 0.047 0.000 0.819 52 A HN 0.545 nan 8.150 nan 0.000 0.442 53 A N 0.046 122.883 122.820 0.030 0.000 1.877 53 A HA 0.117 4.437 4.320 0.000 0.000 0.216 53 A C 2.545 180.145 177.584 0.026 0.000 1.186 53 A CA 2.318 54.371 52.037 0.026 0.000 0.620 53 A CB -1.186 17.825 19.000 0.019 0.000 0.822 53 A HN 1.119 nan 8.150 nan 0.000 0.443 54 A N -0.146 122.688 122.820 0.023 0.000 1.892 54 A HA -0.163 4.157 4.320 0.000 0.000 0.218 54 A C 2.159 179.758 177.584 0.026 0.000 1.188 54 A CA 1.739 53.789 52.037 0.022 0.000 0.631 54 A CB -0.680 18.331 19.000 0.018 0.000 0.822 54 A HN 0.517 nan 8.150 nan 0.000 0.447 55 I N -1.222 119.366 120.570 0.031 0.000 2.142 55 I HA -0.278 3.892 4.170 0.000 0.000 0.240 55 I C 2.799 178.940 176.117 0.039 0.000 1.078 55 I CA 1.509 62.831 61.300 0.036 0.000 1.343 55 I CB -0.342 37.683 38.000 0.042 0.000 1.046 55 I HN 0.293 nan 8.210 nan 0.000 0.405 56 R N 0.168 120.695 120.500 0.044 0.000 2.103 56 R HA -0.251 4.089 4.340 0.000 0.000 0.242 56 R C 2.333 178.654 176.300 0.036 0.000 1.142 56 R CA 1.755 57.883 56.100 0.046 0.000 0.960 56 R CB -0.325 30.004 30.300 0.049 0.000 0.858 56 R HN 0.504 nan 8.270 nan 0.000 0.439 57 Q N -0.378 119.439 119.800 0.030 0.000 1.975 57 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 57 Q C 2.038 178.052 176.000 0.024 0.000 0.990 57 Q CA 1.749 57.566 55.803 0.024 0.000 0.845 57 Q CB -0.217 28.533 28.738 0.021 0.000 0.913 57 Q HN 0.382 nan 8.270 nan 0.000 0.420 58 A N -0.428 122.407 122.820 0.025 0.000 2.234 58 A HA -0.022 4.298 4.320 0.000 0.000 0.216 58 A C 1.392 178.991 177.584 0.026 0.000 1.167 58 A CA 1.441 53.493 52.037 0.025 0.000 0.698 58 A CB -0.587 18.428 19.000 0.026 0.000 0.779 58 A HN 0.653 nan 8.150 nan 0.000 0.475 59 G N -3.482 105.335 108.800 0.028 0.000 2.205 59 G HA2 0.111 4.071 3.960 0.000 0.000 0.180 59 G HA3 0.111 4.071 3.960 0.000 0.000 0.180 59 G C 0.579 175.497 174.900 0.029 0.000 1.004 59 G CA 0.066 45.182 45.100 0.027 0.000 0.670 59 G HN 1.316 nan 8.290 nan 0.000 0.496 60 G N -0.431 108.389 108.800 0.033 0.000 2.642 60 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 60 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 60 G C -0.499 174.427 174.900 0.043 0.000 1.345 60 G CA -0.768 44.350 45.100 0.030 0.000 1.043 60 G HN 0.314 nan 8.290 nan 0.000 0.528 61 K N -0.179 120.240 120.400 0.032 0.000 2.394 61 K HA 0.643 4.963 4.320 0.000 0.000 0.260 61 K C -0.813 175.851 176.600 0.106 0.000 0.967 61 K CA -0.300 56.044 56.287 0.094 0.000 0.855 61 K CB 2.029 34.596 32.500 0.112 0.000 1.101 61 K HN 0.606 nan 8.250 nan 0.000 0.433 62 A N 3.540 126.485 122.820 0.208 0.000 2.488 62 A HA 0.614 4.934 4.320 0.000 0.000 0.295 62 A C -0.761 176.954 177.584 0.218 0.000 1.045 62 A CA -0.902 51.266 52.037 0.218 0.000 0.703 62 A CB 0.662 19.726 19.000 0.106 0.000 1.271 62 A HN 0.828 nan 8.150 nan 0.000 0.400 63 I N -0.177 120.538 120.570 0.242 0.000 2.707 63 I HA 0.941 5.111 4.170 0.000 0.000 0.309 63 I C 0.297 176.463 176.117 0.081 0.000 1.001 63 I CA -0.939 60.427 61.300 0.109 0.000 1.129 63 I CB 2.302 40.320 38.000 0.030 0.000 1.308 63 I HN 0.624 nan 8.210 nan 0.000 0.466 64 G N 5.367 114.190 108.800 0.040 0.000 2.544 64 G HA2 0.698 4.658 3.960 0.000 0.000 0.313 64 G HA3 0.698 4.658 3.960 0.000 0.000 0.313 64 G C -1.120 173.784 174.900 0.007 0.000 1.316 64 G CA -0.696 44.420 45.100 0.026 0.000 0.944 64 G HN 0.611 nan 8.290 nan 0.000 0.489 65 L N 0.739 121.964 121.223 0.003 0.000 2.371 65 L HA 0.561 4.901 4.340 0.000 0.000 0.262 65 L C 0.055 176.912 176.870 -0.021 0.000 1.006 65 L CA -1.073 53.755 54.840 -0.019 0.000 0.818 65 L CB 2.677 44.720 42.059 -0.025 0.000 1.354 65 L HN 0.474 nan 8.230 nan 0.000 0.415 66 E N 0.920 121.091 120.200 -0.049 0.000 2.313 66 E HA 0.336 4.686 4.350 0.000 0.000 0.276 66 E C -1.657 174.903 176.600 -0.068 0.000 1.031 66 E CA -0.244 56.129 56.400 -0.044 0.000 0.857 66 E CB 1.720 31.383 29.700 -0.062 0.000 1.040 66 E HN 0.642 nan 8.360 nan 0.000 0.408 67 C N 5.404 124.727 119.300 0.038 0.000 2.817 67 C HA 0.281 4.741 4.460 0.000 0.000 0.385 67 C C -1.003 174.137 174.990 0.249 0.000 1.050 67 C CA -0.936 58.172 59.018 0.149 0.000 1.245 67 C CB 0.457 28.249 27.740 0.087 0.000 1.706 67 C HN 0.795 nan 8.230 nan 0.000 0.488 68 N N 3.211 122.186 118.700 0.459 0.000 2.415 68 N HA 0.150 4.890 4.740 0.000 0.000 0.246 68 N C 1.183 176.766 175.510 0.121 0.000 1.078 68 N CA 0.109 53.273 53.050 0.190 0.000 0.942 68 N CB 1.511 40.022 38.487 0.039 0.000 1.140 68 N HN 0.823 nan 8.380 nan 0.000 0.501 69 V N 1.613 121.581 119.914 0.090 0.000 3.026 69 V HA -0.111 4.009 4.120 0.000 0.000 0.265 69 V C 1.617 177.730 176.094 0.033 0.000 1.121 69 V CA 2.017 64.352 62.300 0.058 0.000 1.142 69 V CB -1.535 30.305 31.823 0.028 0.000 0.730 69 V HN 0.744 nan 8.190 nan 0.000 0.503 70 T N -3.212 111.356 114.554 0.022 0.000 3.169 70 T HA 0.096 4.446 4.350 0.000 0.000 0.250 70 T C 0.493 175.214 174.700 0.035 0.000 1.111 70 T CA 0.368 62.479 62.100 0.018 0.000 1.010 70 T CB -0.363 68.510 68.868 0.009 0.000 0.984 70 T HN 0.603 nan 8.240 nan 0.000 0.537 71 D N 0.926 121.320 120.400 -0.009 0.000 2.425 71 D HA 0.216 4.856 4.640 0.000 0.000 0.240 71 D C 0.786 177.091 176.300 0.008 0.000 1.080 71 D CA -0.279 53.680 54.000 -0.068 0.000 0.836 71 D CB 2.208 42.794 40.800 -0.357 0.000 1.125 71 D HN 0.107 nan 8.370 nan 0.000 0.525 72 E N 2.877 123.094 120.200 0.029 0.000 2.077 72 E HA -0.245 4.105 4.350 0.000 0.000 0.193 72 E C 1.378 178.023 176.600 0.074 0.000 0.989 72 E CA 1.837 58.267 56.400 0.050 0.000 0.800 72 E CB 0.208 29.932 29.700 0.040 0.000 0.746 72 E HN 0.413 nan 8.360 nan 0.000 0.452 73 Q N -0.490 119.362 119.800 0.086 0.000 2.084 73 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 73 Q C 2.131 178.248 176.000 0.195 0.000 0.978 73 Q CA 1.922 57.800 55.803 0.125 0.000 0.844 73 Q CB -0.397 28.419 28.738 0.130 0.000 0.898 73 Q HN 0.601 nan 8.270 nan 0.000 0.426 74 H N -0.329 118.759 119.070 0.029 0.000 2.293 74 H HA -0.055 4.501 4.556 0.000 0.000 0.300 74 H C 2.155 177.496 175.328 0.022 0.000 1.082 74 H CA 1.110 57.174 56.048 0.027 0.000 1.308 74 H CB 0.130 29.913 29.762 0.035 0.000 1.375 74 H HN 0.167 nan 8.280 nan 0.000 0.495 75 R N 0.928 121.527 120.500 0.166 0.000 2.115 75 R HA -0.191 4.149 4.340 0.000 0.000 0.239 75 R C 2.304 178.641 176.300 0.061 0.000 1.133 75 R CA 1.911 58.066 56.100 0.091 0.000 0.935 75 R CB -0.325 30.015 30.300 0.068 0.000 0.853 75 R HN 0.547 nan 8.270 nan 0.000 0.433 76 E N 0.103 120.339 120.200 0.060 0.000 2.118 76 E HA -0.207 4.143 4.350 0.000 0.000 0.195 76 E C 1.984 178.598 176.600 0.024 0.000 0.992 76 E CA 1.197 57.622 56.400 0.042 0.000 0.804 76 E CB -0.127 29.599 29.700 0.043 0.000 0.741 76 E HN 0.417 nan 8.360 nan 0.000 0.458 77 A N 0.843 123.679 122.820 0.025 0.000 1.929 77 A HA -0.096 4.224 4.320 0.000 0.000 0.216 77 A C 2.479 180.052 177.584 -0.019 0.000 1.176 77 A CA 0.838 52.871 52.037 -0.006 0.000 0.628 77 A CB -0.404 18.580 19.000 -0.026 0.000 0.816 77 A HN 0.104 nan 8.150 nan 0.000 0.444 78 V N 0.630 120.541 119.914 -0.005 0.000 2.343 78 V HA -0.241 3.879 4.120 0.000 0.000 0.247 78 V C 2.439 178.527 176.094 -0.010 0.000 1.051 78 V CA 1.653 63.951 62.300 -0.003 0.000 1.036 78 V CB -0.665 31.168 31.823 0.017 0.000 0.654 78 V HN 0.492 nan 8.190 nan 0.000 0.451 79 I N 0.260 120.822 120.570 -0.013 0.000 2.127 79 I HA -0.262 3.908 4.170 0.000 0.000 0.241 79 I C 2.464 178.521 176.117 -0.100 0.000 1.075 79 I CA 1.962 63.233 61.300 -0.049 0.000 1.334 79 I CB -1.126 36.861 38.000 -0.022 0.000 1.040 79 I HN 0.371 nan 8.210 nan 0.000 0.405 80 K N 0.901 121.258 120.400 -0.073 0.000 2.057 80 K HA -0.138 4.182 4.320 0.000 0.000 0.207 80 K C 2.179 178.734 176.600 -0.075 0.000 1.049 80 K CA 1.499 57.739 56.287 -0.078 0.000 0.931 80 K CB -0.039 32.434 32.500 -0.045 0.000 0.714 80 K HN 0.253 nan 8.250 nan 0.000 0.440 81 A N 0.858 123.642 122.820 -0.060 0.000 1.972 81 A HA -0.110 4.210 4.320 0.000 0.000 0.219 81 A C 2.250 179.788 177.584 -0.076 0.000 1.169 81 A CA 1.856 53.853 52.037 -0.068 0.000 0.635 81 A CB -0.655 18.313 19.000 -0.053 0.000 0.810 81 A HN 0.484 nan 8.150 nan 0.000 0.446 82 A N -0.460 122.340 122.820 -0.034 0.000 1.929 82 A HA 0.105 4.425 4.320 0.000 0.000 0.216 82 A C 2.124 179.716 177.584 0.013 0.000 1.176 82 A CA 1.257 53.316 52.037 0.038 0.000 0.628 82 A CB -0.483 18.561 19.000 0.073 0.000 0.816 82 A HN 0.444 nan 8.150 nan 0.000 0.444 83 L N -0.440 120.747 121.223 -0.060 0.000 2.056 83 L HA -0.159 4.181 4.340 0.000 0.000 0.207 83 L C 2.001 178.833 176.870 -0.063 0.000 1.078 83 L CA 1.330 56.128 54.840 -0.070 0.000 0.749 83 L CB -0.553 41.415 42.059 -0.150 0.000 0.901 83 L HN 0.254 nan 8.230 nan 0.000 0.433 84 D N -0.610 119.736 120.400 -0.090 0.000 2.117 84 D HA -0.209 4.431 4.640 0.000 0.000 0.198 84 D C 2.181 178.385 176.300 -0.160 0.000 0.982 84 D CA 1.068 55.007 54.000 -0.102 0.000 0.828 84 D CB 0.013 40.754 40.800 -0.097 0.000 0.967 84 D HN 0.219 nan 8.370 nan 0.000 0.464 85 Q N -0.939 118.702 119.800 -0.266 0.000 2.096 85 Q HA 0.004 4.344 4.340 0.000 0.000 0.197 85 Q C 1.006 176.643 176.000 -0.606 0.000 0.964 85 Q CA 1.229 56.705 55.803 -0.545 0.000 0.838 85 Q CB 0.005 28.227 28.738 -0.860 0.000 0.906 85 Q HN 0.230 nan 8.270 nan 0.000 0.444 86 F N -2.323 117.618 119.950 -0.014 0.000 2.728 86 F HA 0.456 4.983 4.527 0.000 0.000 0.314 86 F C 1.399 177.193 175.800 -0.010 0.000 1.094 86 F CA 0.284 58.279 58.000 -0.008 0.000 1.217 86 F CB 1.006 40.005 39.000 -0.002 0.000 1.056 86 F HN 0.182 nan 8.300 nan 0.000 0.577 87 G N 1.090 109.955 108.800 0.108 0.000 2.217 87 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 87 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 87 G C 0.295 175.231 174.900 0.059 0.000 0.990 87 G CA 0.421 45.559 45.100 0.062 0.000 0.627 87 G HN 0.540 nan 8.290 nan 0.000 0.522 88 K N -1.230 119.218 120.400 0.080 0.000 2.615 88 K HA 0.764 5.084 4.320 0.000 0.000 0.291 88 K C -1.489 175.150 176.600 0.066 0.000 1.017 88 K CA -1.267 55.059 56.287 0.064 0.000 0.882 88 K CB 1.177 33.714 32.500 0.062 0.000 1.522 88 K HN 0.263 nan 8.250 nan 0.000 0.412 89 I N 1.559 122.168 120.570 0.066 0.000 2.466 89 I HA 0.264 4.434 4.170 0.000 0.000 0.289 89 I C 0.395 176.547 176.117 0.058 0.000 1.026 89 I CA -0.615 60.724 61.300 0.064 0.000 1.078 89 I CB 2.354 40.394 38.000 0.067 0.000 1.249 89 I HN 1.025 nan 8.210 nan 0.000 0.429 90 T N 1.552 116.128 114.554 0.038 0.000 2.954 90 T HA 0.333 4.683 4.350 0.000 0.000 0.252 90 T C 0.253 174.966 174.700 0.021 0.000 0.983 90 T CA -0.023 62.089 62.100 0.021 0.000 0.941 90 T CB 0.418 69.285 68.868 -0.002 0.000 1.141 90 T HN 0.222 nan 8.240 nan 0.000 0.500 91 V N 1.822 121.760 119.914 0.040 0.000 2.760 91 V HA 0.730 4.850 4.120 0.000 0.000 0.309 91 V C -1.619 174.526 176.094 0.086 0.000 1.077 91 V CA -1.046 61.294 62.300 0.066 0.000 0.910 91 V CB 2.150 34.027 31.823 0.091 0.000 1.008 91 V HN 0.431 nan 8.190 nan 0.000 0.424 92 L N 5.784 127.054 121.223 0.079 0.000 2.372 92 L HA 0.735 5.075 4.340 0.000 0.000 0.274 92 L C -0.849 176.057 176.870 0.060 0.000 0.988 92 L CA -0.137 54.741 54.840 0.063 0.000 0.833 92 L CB 1.928 44.011 42.059 0.041 0.000 1.236 92 L HN 0.445 nan 8.230 nan 0.000 0.410 93 V N 4.693 124.630 119.914 0.039 0.000 2.333 93 V HA 0.369 4.489 4.120 0.000 0.000 0.274 93 V C 0.019 176.104 176.094 -0.015 0.000 1.028 93 V CA -0.473 61.826 62.300 -0.002 0.000 0.851 93 V CB 0.948 32.716 31.823 -0.092 0.000 1.000 93 V HN 0.779 nan 8.190 nan 0.000 0.456 94 N N 3.931 122.627 118.700 -0.006 0.000 2.602 94 N HA 0.156 4.896 4.740 0.000 0.000 0.238 94 N C 0.883 176.380 175.510 -0.022 0.000 1.084 94 N CA -0.221 52.824 53.050 -0.008 0.000 0.952 94 N CB 0.280 38.768 38.487 0.002 0.000 1.244 94 N HN 0.697 nan 8.380 nan 0.000 0.512 95 N N 1.696 120.378 118.700 -0.029 0.000 2.414 95 N HA 0.110 4.850 4.740 0.000 0.000 0.177 95 N C 0.021 175.517 175.510 -0.023 0.000 1.062 95 N CA -0.160 52.870 53.050 -0.034 0.000 0.890 95 N CB 0.391 38.847 38.487 -0.052 0.000 1.070 95 N HN 0.439 nan 8.380 nan 0.000 0.454 96 A N -0.187 122.623 122.820 -0.018 0.000 2.520 96 A HA 0.544 4.864 4.320 0.000 0.000 0.245 96 A C 0.696 178.263 177.584 -0.029 0.000 1.072 96 A CA 0.694 52.725 52.037 -0.011 0.000 0.761 96 A CB -0.464 18.536 19.000 0.001 0.000 1.004 96 A HN 0.479 nan 8.150 nan 0.000 0.499 97 G N 0.004 108.791 108.800 -0.021 0.000 2.490 97 G HA2 0.791 4.751 3.960 0.000 0.000 0.308 97 G HA3 0.791 4.751 3.960 0.000 0.000 0.308 97 G C -0.355 174.550 174.900 0.010 0.000 1.286 97 G CA 0.237 45.312 45.100 -0.041 0.000 0.825 97 G HN 2.111 nan 8.290 nan 0.000 0.479 98 G N -2.603 106.220 108.800 0.039 0.000 2.325 98 G HA2 0.785 4.745 3.960 0.000 0.000 0.295 98 G HA3 0.785 4.745 3.960 0.000 0.000 0.295 98 G C 0.237 175.229 174.900 0.153 0.000 1.274 98 G CA 1.278 46.434 45.100 0.094 0.000 0.857 98 G HN 2.747 nan 8.290 nan 0.000 0.499 99 G N -2.195 106.663 108.800 0.097 0.000 2.685 99 G HA2 0.594 4.554 3.960 0.000 0.000 0.387 99 G HA3 0.594 4.554 3.960 0.000 0.000 0.387 99 G C 0.550 175.279 174.900 -0.286 0.000 1.324 99 G CA 0.893 46.030 45.100 0.061 0.000 0.878 99 G HN 2.820 nan 8.290 nan 0.000 0.527 100 G N -1.580 107.013 108.800 -0.345 0.000 2.356 100 G HA2 0.738 4.698 3.960 0.000 0.000 0.281 100 G HA3 0.738 4.698 3.960 0.000 0.000 0.281 100 G C -3.348 171.424 174.900 -0.212 0.000 1.246 100 G CA 0.276 45.017 45.100 -0.599 0.000 0.889 100 G HN 0.959 nan 8.290 nan 0.000 0.486 101 P HA 0.380 nan 4.420 nan 0.000 0.261 101 P C -0.701 176.609 177.300 0.016 0.000 1.173 101 P CA 0.567 63.652 63.100 -0.024 0.000 0.760 101 P CB 0.633 32.318 31.700 -0.026 0.000 0.783 102 K N 3.823 124.263 120.400 0.067 0.000 2.502 102 K HA 0.509 4.830 4.320 0.000 0.000 0.257 102 K C -2.710 173.958 176.600 0.114 0.000 0.938 102 K CA -2.296 54.044 56.287 0.089 0.000 0.819 102 K CB 1.336 33.909 32.500 0.121 0.000 1.333 102 K HN 0.172 nan 8.250 nan 0.000 0.434 103 P HA 0.044 nan 4.420 nan 0.000 0.275 103 P C 0.494 177.897 177.300 0.170 0.000 1.228 103 P CA -0.346 62.832 63.100 0.129 0.000 0.786 103 P CB 0.461 32.216 31.700 0.092 0.000 0.927 104 F N 3.392 123.378 119.950 0.060 0.000 2.087 104 F HA -0.263 4.264 4.527 0.000 0.000 0.299 104 F C 1.437 177.262 175.800 0.043 0.000 1.100 104 F CA 2.500 60.534 58.000 0.056 0.000 1.226 104 F CB -0.610 38.411 39.000 0.035 0.000 0.983 104 F HN 0.294 nan 8.300 nan 0.000 0.479 105 D N 0.990 121.360 120.400 -0.050 0.000 2.323 105 D HA -0.056 4.584 4.640 0.000 0.000 0.239 105 D C 0.794 177.033 176.300 -0.102 0.000 1.129 105 D CA 0.086 53.989 54.000 -0.161 0.000 0.865 105 D CB -1.576 39.217 40.800 -0.012 0.000 0.913 105 D HN 0.533 nan 8.370 nan 0.000 0.517 106 M N -0.264 119.301 119.600 -0.058 0.000 2.247 106 M HA 0.202 4.682 4.480 0.000 0.000 0.318 106 M C -2.108 174.183 176.300 -0.015 0.000 1.054 106 M CA -0.900 54.402 55.300 0.004 0.000 1.117 106 M CB -0.239 32.406 32.600 0.075 0.000 1.515 106 M HN -0.272 nan 8.290 nan 0.000 0.442 107 P HA 0.022 nan 4.420 nan 0.000 0.269 107 P C 0.439 177.775 177.300 0.060 0.000 1.209 107 P CA -0.236 62.873 63.100 0.016 0.000 0.776 107 P CB 0.495 32.208 31.700 0.022 0.000 0.876 108 M N 1.927 121.553 119.600 0.043 0.000 2.144 108 M HA -0.157 4.323 4.480 0.000 0.000 0.260 108 M C 2.098 178.504 176.300 0.176 0.000 1.067 108 M CA 2.269 57.626 55.300 0.095 0.000 1.095 108 M CB -2.069 30.554 32.600 0.038 0.000 1.365 108 M HN 0.537 nan 8.290 nan 0.000 0.406 109 S N 0.006 115.783 115.700 0.128 0.000 2.387 109 S HA -0.188 4.282 4.470 0.000 0.000 0.230 109 S C 1.548 176.271 174.600 0.205 0.000 1.035 109 S CA 1.678 59.965 58.200 0.145 0.000 1.014 109 S CB -0.488 62.757 63.200 0.075 0.000 0.836 109 S HN 0.376 nan 8.310 nan 0.000 0.466 110 D N 0.578 121.090 120.400 0.187 0.000 2.103 110 D HA 0.079 4.719 4.640 0.000 0.000 0.199 110 D C 1.495 177.965 176.300 0.284 0.000 0.978 110 D CA 0.742 54.873 54.000 0.218 0.000 0.829 110 D CB -0.562 40.332 40.800 0.157 0.000 0.981 110 D HN 0.432 nan 8.370 nan 0.000 0.464 111 F N 1.915 121.955 119.950 0.149 0.000 2.069 111 F HA -0.165 4.362 4.527 0.000 0.000 0.298 111 F C 2.174 178.129 175.800 0.257 0.000 1.113 111 F CA 1.579 59.686 58.000 0.179 0.000 1.214 111 F CB -0.035 39.031 39.000 0.110 0.000 0.978 111 F HN -0.073 nan 8.300 nan 0.000 0.474 112 E N -0.734 119.696 120.200 0.384 0.000 2.153 112 E HA -0.288 4.062 4.350 0.000 0.000 0.194 112 E C 2.100 178.834 176.600 0.222 0.000 0.988 112 E CA 1.184 57.758 56.400 0.290 0.000 0.811 112 E CB -0.678 29.192 29.700 0.282 0.000 0.746 112 E HN 0.688 nan 8.360 nan 0.000 0.466 113 W N 1.332 122.671 121.300 0.065 0.000 2.402 113 W HA -0.073 4.587 4.660 -0.000 0.000 0.286 113 W C 2.054 178.531 176.519 -0.070 0.000 1.221 113 W CA 1.330 58.683 57.345 0.012 0.000 1.257 113 W CB -0.016 29.457 29.460 0.021 0.000 1.120 113 W HN 0.031 nan 8.180 nan 0.000 0.551 114 A N 0.318 123.045 122.820 -0.154 0.000 1.940 114 A HA -0.215 4.105 4.320 0.000 0.000 0.219 114 A C 1.768 178.948 177.584 -0.672 0.000 1.176 114 A CA 1.702 53.501 52.037 -0.396 0.000 0.631 114 A CB -1.405 17.359 19.000 -0.392 0.000 0.814 114 A HN 0.338 nan 8.150 nan 0.000 0.446 115 F N -0.012 119.571 119.950 -0.612 0.000 2.234 115 F HA 0.041 4.568 4.527 0.000 0.000 0.296 115 F C 2.867 177.974 175.800 -1.156 0.000 1.089 115 F CA 1.552 59.017 58.000 -0.893 0.000 1.343 115 F CB -0.277 38.147 39.000 -0.959 0.000 1.040 115 F HN 0.280 nan 8.300 nan 0.000 0.498 116 K N 0.257 120.248 120.400 -0.682 0.000 2.097 116 K HA -0.123 4.197 4.320 0.000 0.000 0.206 116 K C 1.802 178.086 176.600 -0.527 0.000 1.049 116 K CA 1.905 57.932 56.287 -0.434 0.000 0.933 116 K CB -1.225 31.136 32.500 -0.233 0.000 0.717 116 K HN 0.297 nan 8.250 nan 0.000 0.442 117 L N 0.757 121.501 121.223 -0.799 0.000 2.200 117 L HA 0.160 4.500 4.340 0.000 0.000 0.200 117 L C 1.575 178.205 176.870 -0.400 0.000 1.072 117 L CA 1.469 55.907 54.840 -0.670 0.000 0.787 117 L CB -0.119 41.400 42.059 -0.899 0.000 0.957 117 L HN 0.343 nan 8.230 nan 0.000 0.459 118 N N -0.758 117.676 118.700 -0.443 0.000 2.354 118 N HA -0.040 4.700 4.740 0.000 0.000 0.179 118 N C 1.467 176.810 175.510 -0.278 0.000 1.021 118 N CA 1.342 54.184 53.050 -0.346 0.000 0.887 118 N CB 0.423 38.647 38.487 -0.440 0.000 0.974 118 N HN 0.336 nan 8.380 nan 0.000 0.437 119 L N -1.341 119.700 121.223 -0.304 0.000 2.738 119 L HA 0.288 4.628 4.340 0.000 0.000 0.175 119 L C 1.254 178.194 176.870 0.117 0.000 1.125 119 L CA 0.492 55.257 54.840 -0.126 0.000 0.857 119 L CB -0.744 41.215 42.059 -0.166 0.000 1.300 119 L HN -0.247 nan 8.230 nan 0.000 0.499 120 F N 0.975 120.943 119.950 0.029 0.000 2.154 120 F HA -0.198 4.329 4.527 0.000 0.000 0.301 120 F C 2.889 178.738 175.800 0.082 0.000 1.087 120 F CA 1.281 59.330 58.000 0.082 0.000 1.274 120 F CB -1.943 37.087 39.000 0.050 0.000 1.009 120 F HN 0.380 nan 8.300 nan 0.000 0.485 121 S N 1.334 117.129 115.700 0.159 0.000 2.345 121 S HA -0.150 4.320 4.470 0.000 0.000 0.219 121 S C 1.998 176.646 174.600 0.080 0.000 1.031 121 S CA 1.233 59.481 58.200 0.080 0.000 0.984 121 S CB -1.191 62.001 63.200 -0.013 0.000 0.874 121 S HN 0.343 nan 8.310 nan 0.000 0.451 122 L N -0.585 120.680 121.223 0.070 0.000 2.141 122 L HA 0.259 4.599 4.340 0.000 0.000 0.209 122 L C 2.165 179.104 176.870 0.115 0.000 1.094 122 L CA 1.371 56.251 54.840 0.067 0.000 0.763 122 L CB -1.599 40.484 42.059 0.039 0.000 0.908 122 L HN 0.256 nan 8.230 nan 0.000 0.437 123 F N 1.068 121.048 119.950 0.051 0.000 2.113 123 F HA -0.075 4.452 4.527 0.000 0.000 0.297 123 F C 2.676 178.503 175.800 0.045 0.000 1.103 123 F CA 1.535 59.568 58.000 0.056 0.000 1.248 123 F CB -0.298 38.756 39.000 0.089 0.000 0.999 123 F HN 0.096 nan 8.300 nan 0.000 0.475 124 R N 0.894 121.366 120.500 -0.046 0.000 2.091 124 R HA -0.120 4.220 4.340 0.000 0.000 0.238 124 R C 2.181 178.398 176.300 -0.138 0.000 1.136 124 R CA 1.884 57.895 56.100 -0.149 0.000 0.959 124 R CB -1.165 29.142 30.300 0.012 0.000 0.856 124 R HN 0.492 nan 8.270 nan 0.000 0.437 125 L N -0.197 120.991 121.223 -0.057 0.000 2.141 125 L HA -0.110 4.230 4.340 0.000 0.000 0.209 125 L C 2.170 179.006 176.870 -0.057 0.000 1.094 125 L CA 1.406 56.227 54.840 -0.033 0.000 0.763 125 L CB -0.260 41.801 42.059 0.004 0.000 0.908 125 L HN 0.195 nan 8.230 nan 0.000 0.437 126 S N -0.699 114.944 115.700 -0.095 0.000 2.368 126 S HA -0.239 4.231 4.470 0.000 0.000 0.225 126 S C 1.881 176.380 174.600 -0.168 0.000 1.030 126 S CA 1.130 59.268 58.200 -0.104 0.000 0.999 126 S CB -0.211 62.942 63.200 -0.078 0.000 0.844 126 S HN 0.443 nan 8.310 nan 0.000 0.459 127 Q N 0.449 120.060 119.800 -0.316 0.000 2.096 127 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 127 Q C 2.156 178.068 176.000 -0.146 0.000 0.982 127 Q CA 1.134 56.760 55.803 -0.295 0.000 0.850 127 Q CB -0.306 28.181 28.738 -0.419 0.000 0.901 127 Q HN 0.492 nan 8.270 nan 0.000 0.422 128 L N -0.537 120.630 121.223 -0.094 0.000 2.109 128 L HA -0.105 4.235 4.340 0.000 0.000 0.207 128 L C 2.389 179.306 176.870 0.079 0.000 1.086 128 L CA 0.802 55.640 54.840 -0.004 0.000 0.760 128 L CB -0.410 41.659 42.059 0.017 0.000 0.910 128 L HN 0.192 nan 8.230 nan 0.000 0.437 129 A N -0.118 122.734 122.820 0.053 0.000 1.968 129 A HA -0.049 4.271 4.320 0.000 0.000 0.217 129 A C 2.516 180.138 177.584 0.064 0.000 1.169 129 A CA 1.305 53.404 52.037 0.104 0.000 0.638 129 A CB -0.517 18.516 19.000 0.054 0.000 0.812 129 A HN 0.364 nan 8.150 nan 0.000 0.446 130 A N 0.601 123.411 122.820 -0.017 0.000 1.908 130 A HA -0.058 4.262 4.320 0.000 0.000 0.218 130 A C 0.214 177.754 177.584 -0.073 0.000 1.181 130 A CA 1.900 53.913 52.037 -0.041 0.000 0.627 130 A CB -1.653 17.312 19.000 -0.059 0.000 0.818 130 A HN 0.458 nan 8.150 nan 0.000 0.445 131 P HA -0.144 nan 4.420 nan 0.000 0.217 131 P C 1.001 178.144 177.300 -0.262 0.000 1.150 131 P CA 1.341 64.294 63.100 -0.244 0.000 0.832 131 P CB -0.247 31.225 31.700 -0.379 0.000 0.787 132 H N -1.790 117.276 119.070 -0.007 0.000 2.470 132 H HA 0.145 4.701 4.556 0.000 0.000 0.289 132 H C 1.977 177.306 175.328 0.002 0.000 1.033 132 H CA 1.044 57.092 56.048 0.001 0.000 1.331 132 H CB -0.570 29.197 29.762 0.007 0.000 1.414 132 H HN 0.210 nan 8.280 nan 0.000 0.545 133 M N 0.394 120.041 119.600 0.079 0.000 2.175 133 M HA -0.155 4.325 4.480 0.000 0.000 0.264 133 M C 2.507 178.816 176.300 0.014 0.000 1.063 133 M CA 1.328 56.653 55.300 0.042 0.000 1.119 133 M CB -0.136 32.480 32.600 0.025 0.000 1.377 133 M HN 0.186 nan 8.290 nan 0.000 0.415 134 Q N 1.168 120.963 119.800 -0.008 0.000 2.079 134 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 134 Q C 2.269 178.265 176.000 -0.007 0.000 0.974 134 Q CA 2.290 58.084 55.803 -0.015 0.000 0.840 134 Q CB -0.033 28.686 28.738 -0.032 0.000 0.898 134 Q HN 0.486 nan 8.270 nan 0.000 0.430 135 K N 0.049 120.446 120.400 -0.004 0.000 2.209 135 K HA 0.039 4.359 4.320 0.000 0.000 0.204 135 K C 1.690 178.305 176.600 0.024 0.000 1.048 135 K CA 1.337 57.630 56.287 0.011 0.000 0.940 135 K CB -0.746 31.768 32.500 0.023 0.000 0.729 135 K HN 0.446 nan 8.250 nan 0.000 0.451 136 A N -0.373 122.466 122.820 0.032 0.000 2.278 136 A HA 0.476 4.796 4.320 0.000 0.000 0.212 136 A C 1.693 179.285 177.584 0.012 0.000 1.213 136 A CA 0.818 52.871 52.037 0.027 0.000 0.840 136 A CB -0.803 18.219 19.000 0.037 0.000 0.866 136 A HN 1.589 nan 8.150 nan 0.000 0.489 137 G N -1.360 107.444 108.800 0.006 0.000 2.298 137 G HA2 0.332 4.292 3.960 0.000 0.000 0.287 137 G HA3 0.332 4.292 3.960 0.000 0.000 0.287 137 G C 0.889 175.786 174.900 -0.005 0.000 1.075 137 G CA 0.424 45.523 45.100 -0.001 0.000 0.960 137 G HN 2.418 nan 8.290 nan 0.000 0.502 138 G N -2.318 106.480 108.800 -0.004 0.000 2.465 138 G HA2 0.647 4.607 3.960 0.000 0.000 0.681 138 G HA3 0.647 4.607 3.960 0.000 0.000 0.681 138 G C 0.278 175.174 174.900 -0.008 0.000 1.340 138 G CA 0.742 45.836 45.100 -0.009 0.000 0.884 138 G HN 2.441 nan 8.290 nan 0.000 0.650 139 G N -1.103 107.690 108.800 -0.012 0.000 2.550 139 G HA2 1.043 5.004 3.960 0.000 0.000 0.293 139 G HA3 1.043 5.004 3.960 0.000 0.000 0.293 139 G C -0.738 174.151 174.900 -0.018 0.000 1.402 139 G CA 0.612 45.706 45.100 -0.010 0.000 0.784 139 G HN 2.316 nan 8.290 nan 0.000 0.482 140 A N -0.302 122.511 122.820 -0.012 0.000 2.393 140 A HA 0.829 5.149 4.320 0.000 0.000 0.306 140 A C -0.835 176.757 177.584 0.014 0.000 1.050 140 A CA -0.556 51.474 52.037 -0.013 0.000 0.724 140 A CB 1.100 20.081 19.000 -0.032 0.000 1.248 140 A HN 0.693 nan 8.150 nan 0.000 0.424 141 I N 1.850 122.426 120.570 0.009 0.000 2.441 141 I HA 0.461 4.631 4.170 0.000 0.000 0.295 141 I C -1.010 175.122 176.117 0.025 0.000 0.994 141 I CA -0.797 60.517 61.300 0.023 0.000 1.144 141 I CB 1.869 39.879 38.000 0.016 0.000 1.314 141 I HN 0.544 nan 8.210 nan 0.000 0.445 142 L N 7.033 128.280 121.223 0.039 0.000 2.372 142 L HA 0.496 4.836 4.340 0.000 0.000 0.274 142 L C -1.060 175.824 176.870 0.023 0.000 0.988 142 L CA -0.255 54.608 54.840 0.039 0.000 0.833 142 L CB 1.180 43.282 42.059 0.072 0.000 1.236 142 L HN 0.441 nan 8.230 nan 0.000 0.410 143 N N 6.217 124.926 118.700 0.016 0.000 2.426 143 N HA 0.408 5.148 4.740 0.000 0.000 0.275 143 N C -0.737 174.771 175.510 -0.004 0.000 1.019 143 N CA -0.426 52.627 53.050 0.004 0.000 0.941 143 N CB 2.039 40.530 38.487 0.006 0.000 1.123 143 N HN 0.437 nan 8.380 nan 0.000 0.486 144 I N 1.177 121.738 120.570 -0.015 0.000 2.301 144 I HA 0.129 4.299 4.170 0.000 0.000 0.292 144 I C 1.294 177.390 176.117 -0.035 0.000 1.046 144 I CA 0.098 61.387 61.300 -0.018 0.000 1.282 144 I CB 0.131 38.119 38.000 -0.020 0.000 1.409 144 I HN 0.394 nan 8.210 nan 0.000 0.484 145 S N 4.926 120.604 115.700 -0.036 0.000 2.626 145 S HA 0.648 5.118 4.470 0.000 0.000 0.243 145 S C 0.142 174.706 174.600 -0.060 0.000 1.116 145 S CA -0.134 58.023 58.200 -0.070 0.000 1.089 145 S CB 1.276 64.440 63.200 -0.060 0.000 1.180 145 S HN 0.726 nan 8.310 nan 0.000 0.523 146 S N -1.152 114.504 115.700 -0.073 0.000 2.567 146 S HA 0.351 4.821 4.470 0.000 0.000 0.270 146 S C 0.305 174.891 174.600 -0.024 0.000 1.152 146 S CA -0.579 57.606 58.200 -0.026 0.000 0.835 146 S CB 0.624 63.812 63.200 -0.020 0.000 1.115 146 S HN 0.635 nan 8.310 nan 0.000 0.459 147 M N 2.172 121.783 119.600 0.017 0.000 2.460 147 M HA -0.010 4.470 4.480 0.000 0.000 0.263 147 M C 2.180 178.487 176.300 0.011 0.000 1.071 147 M CA 1.441 56.750 55.300 0.014 0.000 1.096 147 M CB -0.704 31.912 32.600 0.027 0.000 1.408 147 M HN 0.811 nan 8.290 nan 0.000 0.463 148 A N 0.669 123.503 122.820 0.023 0.000 1.972 148 A HA -0.058 4.262 4.320 0.000 0.000 0.219 148 A C 2.303 179.851 177.584 -0.061 0.000 1.169 148 A CA 1.750 53.796 52.037 0.016 0.000 0.635 148 A CB -1.384 17.672 19.000 0.093 0.000 0.810 148 A HN 0.543 nan 8.150 nan 0.000 0.446 149 G N -1.112 107.622 108.800 -0.110 0.000 2.516 149 G HA2 -0.178 3.782 3.960 0.000 0.000 0.221 149 G HA3 -0.178 3.782 3.960 0.000 0.000 0.221 149 G C 1.305 176.175 174.900 -0.050 0.000 1.107 149 G CA 1.312 46.352 45.100 -0.101 0.000 0.747 149 G HN 0.664 nan 8.290 nan 0.000 0.567 150 E N -1.041 119.141 120.200 -0.030 0.000 2.444 150 E HA 0.102 4.452 4.350 0.000 0.000 0.209 150 E C 0.609 177.203 176.600 -0.010 0.000 0.806 150 E CA -0.438 55.952 56.400 -0.018 0.000 1.240 150 E CB 0.449 30.142 29.700 -0.011 0.000 1.238 150 E HN 0.448 nan 8.360 nan 0.000 0.591 151 N N 0.299 118.997 118.700 -0.004 0.000 2.381 151 N HA 0.163 4.903 4.740 0.000 0.000 0.254 151 N C -0.789 174.726 175.510 0.008 0.000 1.264 151 N CA 0.477 53.527 53.050 0.001 0.000 0.942 151 N CB 1.126 39.618 38.487 0.009 0.000 1.190 151 N HN -0.027 nan 8.380 nan 0.000 0.495 152 T N -1.523 113.035 114.554 0.006 0.000 2.881 152 T HA 0.452 4.802 4.350 0.000 0.000 0.291 152 T C -0.845 173.863 174.700 0.014 0.000 0.990 152 T CA -0.917 61.190 62.100 0.013 0.000 0.976 152 T CB 0.919 69.790 68.868 0.005 0.000 0.970 152 T HN 0.423 nan 8.240 nan 0.000 0.438 153 N N 1.091 119.807 118.700 0.028 0.000 2.972 153 N HA 0.455 5.195 4.740 0.000 0.000 0.262 153 N C -1.027 174.505 175.510 0.037 0.000 1.478 153 N CA -0.593 52.473 53.050 0.026 0.000 0.841 153 N CB 2.799 41.304 38.487 0.031 0.000 1.512 153 N HN 0.539 nan 8.380 nan 0.000 0.548 154 V N 1.471 121.404 119.914 0.031 0.000 2.963 154 V HA 0.170 4.290 4.120 0.000 0.000 0.306 154 V C 0.765 176.898 176.094 0.065 0.000 1.077 154 V CA 0.696 63.020 62.300 0.040 0.000 1.124 154 V CB 0.088 31.927 31.823 0.026 0.000 0.987 154 V HN 0.863 nan 8.190 nan 0.000 0.487 155 R N 2.903 123.459 120.500 0.093 0.000 3.963 155 R HA -0.160 4.180 4.340 0.000 0.000 0.394 155 R C 0.471 176.847 176.300 0.126 0.000 1.131 155 R CA 1.163 57.328 56.100 0.110 0.000 1.059 155 R CB -1.462 28.882 30.300 0.073 0.000 1.614 155 R HN 0.671 nan 8.270 nan 0.000 0.546 156 M N -1.044 118.640 119.600 0.140 0.000 2.404 156 M HA 0.216 4.696 4.480 0.000 0.000 0.271 156 M C 2.016 178.425 176.300 0.182 0.000 1.128 156 M CA 0.656 56.050 55.300 0.157 0.000 0.982 156 M CB 0.309 32.987 32.600 0.129 0.000 1.445 156 M HN 0.271 nan 8.290 nan 0.000 0.495 157 A N 1.210 124.175 122.820 0.242 0.000 1.881 157 A HA -0.249 4.071 4.320 0.000 0.000 0.219 157 A C 2.367 180.159 177.584 0.347 0.000 1.215 157 A CA 3.077 55.327 52.037 0.355 0.000 0.648 157 A CB -0.811 18.464 19.000 0.458 0.000 0.832 157 A HN 0.573 nan 8.150 nan 0.000 0.455 158 S N -2.651 113.179 115.700 0.215 0.000 2.371 158 S HA -0.072 4.398 4.470 0.000 0.000 0.221 158 S C 2.009 176.487 174.600 -0.203 0.000 1.036 158 S CA 1.178 59.285 58.200 -0.156 0.000 0.965 158 S CB -0.790 62.361 63.200 -0.082 0.000 0.845 158 S HN 0.561 nan 8.310 nan 0.000 0.475 159 Y N 2.938 123.150 120.300 -0.148 0.000 2.133 159 Y HA 0.164 4.714 4.550 0.000 0.000 0.287 159 Y C 2.633 178.431 175.900 -0.169 0.000 1.134 159 Y CA 1.268 59.264 58.100 -0.174 0.000 1.133 159 Y CB -1.072 37.334 38.460 -0.089 0.000 0.987 159 Y HN 0.301 nan 8.280 nan 0.000 0.502 160 G N -0.980 107.785 108.800 -0.059 0.000 2.418 160 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 160 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 160 G C 1.858 176.666 174.900 -0.153 0.000 1.158 160 G CA 1.426 46.460 45.100 -0.110 0.000 0.771 160 G HN 0.523 nan 8.290 nan 0.000 0.545 161 S N 1.030 116.678 115.700 -0.088 0.000 2.406 161 S HA -0.118 4.352 4.470 0.000 0.000 0.228 161 S C 2.511 177.018 174.600 -0.155 0.000 1.020 161 S CA 1.688 59.888 58.200 -0.001 0.000 0.965 161 S CB -0.519 62.817 63.200 0.226 0.000 0.798 161 S HN 0.586 nan 8.310 nan 0.000 0.488 162 S N 1.840 117.166 115.700 -0.623 0.000 2.402 162 S HA 0.043 4.513 4.470 0.000 0.000 0.229 162 S C 1.854 176.110 174.600 -0.574 0.000 1.021 162 S CA 0.456 58.020 58.200 -1.061 0.000 0.974 162 S CB -0.373 61.885 63.200 -1.570 0.000 0.800 162 S HN 0.367 nan 8.310 nan 0.000 0.484 163 K N 1.792 121.889 120.400 -0.504 0.000 2.167 163 K HA 0.301 4.621 4.320 0.000 0.000 0.203 163 K C 2.471 178.948 176.600 -0.205 0.000 1.052 163 K CA 1.110 57.168 56.287 -0.382 0.000 0.956 163 K CB -1.080 31.137 32.500 -0.473 0.000 0.735 163 K HN 0.493 nan 8.250 nan 0.000 0.451 164 A N 1.684 124.411 122.820 -0.155 0.000 1.902 164 A HA -0.095 4.225 4.320 0.000 0.000 0.217 164 A C 2.425 180.004 177.584 -0.009 0.000 1.181 164 A CA 2.036 54.035 52.037 -0.062 0.000 0.623 164 A CB -0.614 18.364 19.000 -0.038 0.000 0.818 164 A HN 0.272 nan 8.150 nan 0.000 0.443 165 A N -0.469 122.348 122.820 -0.005 0.000 1.908 165 A HA -0.063 4.257 4.320 0.000 0.000 0.218 165 A C 2.234 179.836 177.584 0.031 0.000 1.181 165 A CA 1.934 54.008 52.037 0.061 0.000 0.627 165 A CB -1.040 18.036 19.000 0.128 0.000 0.818 165 A HN 0.428 nan 8.150 nan 0.000 0.445 166 V N 0.901 120.786 119.914 -0.048 0.000 2.332 166 V HA -0.289 3.831 4.120 0.000 0.000 0.248 166 V C 2.326 178.424 176.094 0.006 0.000 1.055 166 V CA 2.259 64.537 62.300 -0.036 0.000 1.038 166 V CB -1.042 30.724 31.823 -0.096 0.000 0.651 166 V HN 0.564 nan 8.190 nan 0.000 0.450 167 N N -0.491 118.215 118.700 0.010 0.000 2.120 167 N HA -0.173 4.567 4.740 0.000 0.000 0.188 167 N C 1.889 177.463 175.510 0.106 0.000 1.024 167 N CA 1.649 54.725 53.050 0.043 0.000 0.852 167 N CB -0.478 38.029 38.487 0.033 0.000 1.003 167 N HN 0.599 nan 8.380 nan 0.000 0.424 168 H N 0.077 119.147 119.070 0.000 0.000 2.448 168 H HA 0.149 4.705 4.556 0.000 0.000 0.292 168 H C 1.891 177.233 175.328 0.024 0.000 1.035 168 H CA 0.461 56.516 56.048 0.012 0.000 1.349 168 H CB -0.315 29.452 29.762 0.007 0.000 1.425 168 H HN 0.082 nan 8.280 nan 0.000 0.539 169 L N -0.071 121.170 121.223 0.029 0.000 2.042 169 L HA -0.188 4.152 4.340 0.000 0.000 0.210 169 L C 2.102 178.978 176.870 0.009 0.000 1.076 169 L CA 2.196 57.033 54.840 -0.005 0.000 0.749 169 L CB -0.899 41.181 42.059 0.035 0.000 0.893 169 L HN 0.245 nan 8.230 nan 0.000 0.432 170 T N -0.346 114.223 114.554 0.024 0.000 2.652 170 T HA -0.237 4.113 4.350 0.000 0.000 0.267 170 T C 1.943 176.651 174.700 0.013 0.000 1.039 170 T CA 1.940 64.055 62.100 0.026 0.000 1.153 170 T CB -0.306 68.576 68.868 0.024 0.000 0.863 170 T HN 0.382 nan 8.240 nan 0.000 0.428 171 R N 1.026 121.525 120.500 -0.001 0.000 2.096 171 R HA -0.071 4.269 4.340 0.000 0.000 0.240 171 R C 2.517 178.851 176.300 0.058 0.000 1.139 171 R CA 1.539 57.646 56.100 0.012 0.000 0.952 171 R CB -0.312 29.988 30.300 -0.000 0.000 0.854 171 R HN 0.458 nan 8.270 nan 0.000 0.436 172 N N 0.897 119.562 118.700 -0.058 0.000 2.173 172 N HA -0.088 4.652 4.740 0.000 0.000 0.184 172 N C 2.038 177.628 175.510 0.133 0.000 1.025 172 N CA 1.407 54.459 53.050 0.004 0.000 0.852 172 N CB -0.030 38.358 38.487 -0.167 0.000 0.998 172 N HN 0.300 nan 8.380 nan 0.000 0.427 173 I N -0.760 119.866 120.570 0.092 0.000 2.756 173 I HA 0.036 4.206 4.170 0.000 0.000 0.262 173 I C 2.257 178.426 176.117 0.087 0.000 1.225 173 I CA 0.599 61.970 61.300 0.119 0.000 1.472 173 I CB -0.262 37.832 38.000 0.156 0.000 1.094 173 I HN -0.144 nan 8.210 nan 0.000 0.454 174 A N 1.956 124.808 122.820 0.054 0.000 1.927 174 A HA -0.223 4.097 4.320 0.000 0.000 0.220 174 A C 1.990 179.511 177.584 -0.105 0.000 1.185 174 A CA 2.096 54.102 52.037 -0.052 0.000 0.639 174 A CB -1.293 17.636 19.000 -0.118 0.000 0.820 174 A HN 0.536 nan 8.150 nan 0.000 0.451 175 F N 0.454 120.383 119.950 -0.035 0.000 2.134 175 F HA -0.163 4.364 4.527 0.000 0.000 0.299 175 F C 2.241 178.034 175.800 -0.012 0.000 1.097 175 F CA 1.793 59.777 58.000 -0.027 0.000 1.264 175 F CB -0.261 38.720 39.000 -0.031 0.000 1.001 175 F HN 0.231 nan 8.300 nan 0.000 0.479 176 D N -0.187 120.317 120.400 0.174 0.000 2.144 176 D HA -0.111 4.529 4.640 0.000 0.000 0.200 176 D C 2.276 178.609 176.300 0.056 0.000 0.978 176 D CA 1.931 55.995 54.000 0.108 0.000 0.833 176 D CB -0.311 40.552 40.800 0.106 0.000 0.961 176 D HN 0.343 nan 8.370 nan 0.000 0.470 177 V N -2.458 117.475 119.914 0.032 0.000 3.644 177 V HA 0.371 4.491 4.120 0.000 0.000 0.267 177 V C 2.071 178.152 176.094 -0.021 0.000 1.277 177 V CA 0.849 63.150 62.300 0.003 0.000 1.096 177 V CB 0.040 31.863 31.823 -0.000 0.000 0.828 177 V HN 0.040 nan 8.190 nan 0.000 0.446 178 G N 1.762 110.534 108.800 -0.047 0.000 2.440 178 G HA2 -0.141 3.820 3.960 0.000 0.000 0.218 178 G HA3 -0.141 3.820 3.960 0.000 0.000 0.218 178 G C -0.067 174.810 174.900 -0.038 0.000 1.154 178 G CA 1.375 46.432 45.100 -0.072 0.000 0.767 178 G HN 0.638 nan 8.290 nan 0.000 0.552 179 P HA 0.071 nan 4.420 nan 0.000 0.236 179 P C 1.335 178.633 177.300 -0.004 0.000 1.172 179 P CA 0.782 63.880 63.100 -0.003 0.000 0.759 179 P CB 0.024 31.730 31.700 0.011 0.000 0.843 180 M N -2.752 116.842 119.600 -0.010 0.000 2.371 180 M HA 0.303 4.783 4.480 0.000 0.000 0.246 180 M C 1.076 177.368 176.300 -0.013 0.000 1.103 180 M CA 0.518 55.811 55.300 -0.012 0.000 1.010 180 M CB 0.219 32.810 32.600 -0.015 0.000 1.457 180 M HN 0.037 nan 8.290 nan 0.000 0.486 181 G N 1.934 110.725 108.800 -0.014 0.000 2.141 181 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 181 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 181 G C -0.058 174.830 174.900 -0.019 0.000 0.982 181 G CA -0.310 44.782 45.100 -0.013 0.000 0.662 181 G HN 0.459 nan 8.290 nan 0.000 0.527 182 I N 0.811 121.366 120.570 -0.025 0.000 2.362 182 I HA 0.490 4.660 4.170 0.000 0.000 0.289 182 I C 0.624 176.714 176.117 -0.045 0.000 0.994 182 I CA -0.984 60.299 61.300 -0.028 0.000 1.158 182 I CB 1.344 39.331 38.000 -0.020 0.000 1.315 182 I HN 0.007 nan 8.210 nan 0.000 0.451 183 R N 4.744 125.213 120.500 -0.051 0.000 2.410 183 R HA 0.683 5.023 4.340 0.000 0.000 0.288 183 R C -1.091 175.179 176.300 -0.051 0.000 1.051 183 R CA -0.601 55.458 56.100 -0.070 0.000 1.021 183 R CB 1.437 31.687 30.300 -0.083 0.000 1.032 183 R HN 0.343 nan 8.270 nan 0.000 0.481 184 V N 3.046 122.927 119.914 -0.055 0.000 2.482 184 V HA 0.410 4.530 4.120 0.000 0.000 0.295 184 V C -0.572 175.502 176.094 -0.032 0.000 1.026 184 V CA -0.923 61.361 62.300 -0.027 0.000 0.856 184 V CB 1.463 33.282 31.823 -0.006 0.000 1.001 184 V HN 0.778 nan 8.190 nan 0.000 0.424 185 N N 2.081 120.770 118.700 -0.019 0.000 2.509 185 N HA 0.895 5.635 4.740 0.000 0.000 0.280 185 N C -0.775 174.739 175.510 0.007 0.000 1.306 185 N CA -0.440 52.602 53.050 -0.013 0.000 0.782 185 N CB 2.828 41.300 38.487 -0.027 0.000 1.493 185 N HN 0.795 nan 8.380 nan 0.000 0.498 186 A N 0.470 123.299 122.820 0.014 0.000 2.498 186 A HA 0.767 5.087 4.320 0.000 0.000 0.298 186 A C -1.127 176.474 177.584 0.028 0.000 1.075 186 A CA -0.524 51.524 52.037 0.018 0.000 0.714 186 A CB 1.094 20.101 19.000 0.011 0.000 1.299 186 A HN 0.557 nan 8.150 nan 0.000 0.407 187 I N 1.266 121.851 120.570 0.026 0.000 2.406 187 I HA 0.525 4.695 4.170 0.000 0.000 0.290 187 I C 0.441 176.567 176.117 0.016 0.000 0.999 187 I CA -0.441 60.878 61.300 0.032 0.000 1.124 187 I CB 2.085 40.111 38.000 0.043 0.000 1.289 187 I HN 0.718 nan 8.210 nan 0.000 0.441 188 A N 8.957 131.787 122.820 0.017 0.000 2.444 188 A HA 0.592 4.912 4.320 0.000 0.000 0.332 188 A C -2.509 175.086 177.584 0.018 0.000 1.430 188 A CA -1.501 50.542 52.037 0.009 0.000 0.975 188 A CB -0.408 18.595 19.000 0.005 0.000 1.147 188 A HN 0.315 nan 8.150 nan 0.000 0.524 189 P HA 0.245 nan 4.420 nan 0.000 0.275 189 P C 0.747 178.064 177.300 0.028 0.000 1.227 189 P CA 0.286 63.401 63.100 0.024 0.000 0.781 189 P CB 1.315 33.028 31.700 0.022 0.000 0.906 190 G N 1.738 110.553 108.800 0.025 0.000 2.485 190 G HA2 0.391 4.351 3.960 0.000 0.000 0.260 190 G HA3 0.391 4.351 3.960 0.000 0.000 0.260 190 G C -0.398 174.518 174.900 0.026 0.000 1.459 190 G CA -0.374 44.742 45.100 0.027 0.000 1.060 190 G HN 0.628 nan 8.290 nan 0.000 0.546 191 A N -0.426 122.408 122.820 0.023 0.000 2.444 191 A HA 0.483 4.803 4.320 0.000 0.000 0.273 191 A C -0.204 177.387 177.584 0.013 0.000 1.136 191 A CA -0.050 51.997 52.037 0.017 0.000 0.799 191 A CB -0.191 18.818 19.000 0.016 0.000 1.081 191 A HN 0.321 nan 8.150 nan 0.000 0.509 192 I N 2.922 123.498 120.570 0.010 0.000 2.362 192 I HA 0.308 4.478 4.170 0.000 0.000 0.289 192 I C 1.002 177.121 176.117 0.003 0.000 0.994 192 I CA -0.567 60.737 61.300 0.007 0.000 1.158 192 I CB 0.985 38.989 38.000 0.007 0.000 1.315 192 I HN 0.719 nan 8.210 nan 0.000 0.451 193 K N 4.880 125.282 120.400 0.002 0.000 2.243 193 K HA 0.342 4.662 4.320 0.000 0.000 0.232 193 K C 0.706 177.306 176.600 -0.001 0.000 1.237 193 K CA -0.305 55.982 56.287 0.000 0.000 1.161 193 K CB -1.292 31.208 32.500 -0.000 0.000 1.505 193 K HN 0.806 nan 8.250 nan 0.000 0.271 194 T N -1.800 112.753 114.554 -0.001 0.000 2.771 194 T HA 0.211 4.561 4.350 0.000 0.000 0.290 194 T C -0.061 174.638 174.700 -0.002 0.000 1.005 194 T CA -0.568 61.531 62.100 -0.002 0.000 0.944 194 T CB 0.508 69.374 68.868 -0.003 0.000 1.147 194 T HN 0.414 nan 8.240 nan 0.000 0.534 195 D N 1.719 122.118 120.400 -0.002 0.000 2.489 195 D HA 0.544 5.184 4.640 0.000 0.000 0.237 195 D C 0.159 176.457 176.300 -0.003 0.000 1.212 195 D CA 0.323 54.321 54.000 -0.002 0.000 1.058 195 D CB -0.638 40.161 40.800 -0.001 0.000 1.098 195 D HN 0.849 nan 8.370 nan 0.000 0.509 201 L N 3.613 124.833 121.223 -0.005 0.000 2.313 201 L HA 0.695 5.035 4.340 0.000 0.000 0.282 201 L C 0.713 177.581 176.870 -0.003 0.000 1.092 201 L CA 0.898 55.735 54.840 -0.004 0.000 0.831 201 L CB 1.209 43.266 42.059 -0.003 0.000 1.159 201 L HN 0.472 nan 8.230 nan 0.000 0.442 202 T N 2.120 116.673 114.554 -0.003 0.000 2.847 202 T HA 0.500 4.850 4.350 0.000 0.000 0.279 202 T C -1.783 172.916 174.700 -0.003 0.000 0.984 202 T CA -1.366 60.733 62.100 -0.003 0.000 0.988 202 T CB 1.044 69.910 68.868 -0.002 0.000 1.040 202 T HN 0.551 nan 8.240 nan 0.000 0.528 203 P HA -0.059 nan 4.420 nan 0.000 0.216 203 P C 1.494 178.791 177.300 -0.004 0.000 1.153 203 P CA 0.822 63.919 63.100 -0.004 0.000 0.844 203 P CB 0.057 31.754 31.700 -0.004 0.000 0.787 204 E N 0.114 120.312 120.200 -0.003 0.000 2.318 204 E HA -0.044 4.306 4.350 0.000 0.000 0.193 204 E C 1.890 178.489 176.600 -0.001 0.000 0.998 204 E CA 0.499 56.897 56.400 -0.003 0.000 0.859 204 E CB -0.784 28.915 29.700 -0.003 0.000 0.812 204 E HN 0.219 nan 8.360 nan 0.000 0.492 205 I N 1.574 122.144 120.570 -0.000 0.000 2.142 205 I HA -0.261 3.909 4.170 0.000 0.000 0.240 205 I C 2.804 178.922 176.117 0.003 0.000 1.078 205 I CA 1.874 63.175 61.300 0.002 0.000 1.343 205 I CB -0.295 37.705 38.000 0.001 0.000 1.046 205 I HN 0.230 nan 8.210 nan 0.000 0.405 206 E N 1.272 121.472 120.200 0.000 0.000 2.110 206 E HA -0.303 4.047 4.350 0.000 0.000 0.193 206 E C 2.338 178.936 176.600 -0.003 0.000 0.988 206 E CA 1.306 57.706 56.400 -0.000 0.000 0.804 206 E CB -0.067 29.632 29.700 -0.002 0.000 0.745 206 E HN 0.300 nan 8.360 nan 0.000 0.458 207 R N 0.297 120.793 120.500 -0.007 0.000 2.105 207 R HA -0.155 4.185 4.340 0.000 0.000 0.239 207 R C 2.180 178.470 176.300 -0.017 0.000 1.135 207 R CA 1.499 57.591 56.100 -0.013 0.000 0.967 207 R CB -0.375 29.917 30.300 -0.014 0.000 0.861 207 R HN 0.202 nan 8.270 nan 0.000 0.442 208 A N 1.119 123.935 122.820 -0.007 0.000 1.877 208 A HA -0.155 4.165 4.320 0.000 0.000 0.216 208 A C 2.276 179.871 177.584 0.018 0.000 1.186 208 A CA 1.706 53.744 52.037 0.002 0.000 0.620 208 A CB -0.507 18.502 19.000 0.015 0.000 0.822 208 A HN 0.417 nan 8.150 nan 0.000 0.443 209 M N -0.481 119.132 119.600 0.022 0.000 2.202 209 M HA -0.099 4.381 4.480 0.000 0.000 0.262 209 M C 1.772 178.089 176.300 0.028 0.000 1.063 209 M CA 1.203 56.524 55.300 0.035 0.000 1.097 209 M CB -0.472 32.142 32.600 0.023 0.000 1.382 209 M HN 0.344 nan 8.290 nan 0.000 0.413 210 L N 0.006 121.230 121.223 0.001 0.000 2.478 210 L HA -0.100 4.240 4.340 0.000 0.000 0.223 210 L C 3.048 179.888 176.870 -0.050 0.000 1.140 210 L CA 0.638 55.470 54.840 -0.013 0.000 0.842 210 L CB -1.089 40.959 42.059 -0.018 0.000 0.953 210 L HN 0.307 nan 8.230 nan 0.000 0.452 211 K N -0.152 120.189 120.400 -0.097 0.000 2.074 211 K HA -0.187 4.133 4.320 0.000 0.000 0.209 211 K C 1.484 177.838 176.600 -0.410 0.000 1.048 211 K CA 1.666 57.791 56.287 -0.269 0.000 0.926 211 K CB -0.899 31.388 32.500 -0.354 0.000 0.713 211 K HN 0.528 nan 8.250 nan 0.000 0.444 212 H N -0.280 118.792 119.070 0.002 0.000 2.469 212 H HA 0.186 4.742 4.556 0.000 0.000 0.286 212 H C -0.531 174.799 175.328 0.003 0.000 1.106 212 H CA -0.106 55.944 56.048 0.003 0.000 1.055 212 H CB 0.113 29.877 29.762 0.004 0.000 1.618 212 H HN 0.265 nan 8.280 nan 0.000 0.559 213 T N 2.993 117.582 114.554 0.059 0.000 2.929 213 T HA 0.134 4.484 4.350 0.000 0.000 0.331 213 T C -1.611 173.100 174.700 0.018 0.000 1.120 213 T CA -1.327 60.796 62.100 0.040 0.000 0.973 213 T CB 1.751 70.635 68.868 0.027 0.000 1.036 213 T HN 0.087 nan 8.240 nan 0.000 0.502 214 P HA -0.065 nan 4.420 nan 0.000 0.218 214 P C 1.058 178.359 177.300 0.003 0.000 1.146 214 P CA 1.004 64.111 63.100 0.011 0.000 0.820 214 P CB 0.142 31.851 31.700 0.016 0.000 0.778 215 L N -3.220 118.005 121.223 0.004 0.000 2.567 215 L HA 0.242 4.582 4.340 0.000 0.000 0.225 215 L C 1.504 178.371 176.870 -0.004 0.000 1.119 215 L CA 0.579 55.419 54.840 -0.001 0.000 0.871 215 L CB -0.777 41.281 42.059 -0.001 0.000 1.036 215 L HN 0.107 nan 8.230 nan 0.000 0.459 216 G N 1.771 110.568 108.800 -0.004 0.000 2.153 216 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 216 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 216 G C 0.260 175.156 174.900 -0.007 0.000 0.994 216 G CA 0.620 45.714 45.100 -0.009 0.000 0.698 216 G HN 0.558 nan 8.290 nan 0.000 0.521 217 R N -1.178 119.320 120.500 -0.004 0.000 2.740 217 R HA 0.792 5.133 4.340 0.000 0.000 0.273 217 R C 0.098 176.398 176.300 0.001 0.000 0.998 217 R CA -1.295 54.803 56.100 -0.003 0.000 0.900 217 R CB 1.203 31.501 30.300 -0.004 0.000 1.223 217 R HN 0.095 nan 8.270 nan 0.000 0.466 218 L N 0.862 122.086 121.223 0.001 0.000 2.468 218 L HA 0.361 4.701 4.340 0.000 0.000 0.253 218 L C 1.033 177.905 176.870 0.003 0.000 1.237 218 L CA 0.038 54.880 54.840 0.004 0.000 0.823 218 L CB 0.390 42.451 42.059 0.004 0.000 1.124 218 L HN 0.942 nan 8.230 nan 0.000 0.504 219 G N -0.273 108.530 108.800 0.005 0.000 2.462 219 G HA2 0.423 4.383 3.960 0.000 0.000 0.319 219 G HA3 0.423 4.383 3.960 0.000 0.000 0.319 219 G C -0.879 174.023 174.900 0.003 0.000 1.171 219 G CA -0.364 44.738 45.100 0.004 0.000 0.920 219 G HN 0.440 nan 8.290 nan 0.000 0.499 220 E N -0.420 119.781 120.200 0.002 0.000 2.207 220 E HA 0.458 4.808 4.350 0.000 0.000 0.270 220 E C 1.213 177.814 176.600 0.002 0.000 0.927 220 E CA -0.412 55.989 56.400 0.001 0.000 0.799 220 E CB 1.885 31.584 29.700 -0.001 0.000 1.172 220 E HN 0.389 nan 8.360 nan 0.000 0.404 221 A N 2.559 125.379 122.820 -0.000 0.000 1.958 221 A HA -0.301 4.019 4.320 0.000 0.000 0.221 221 A C 1.895 179.479 177.584 0.000 0.000 1.178 221 A CA 2.233 54.269 52.037 -0.003 0.000 0.642 221 A CB -0.259 18.737 19.000 -0.007 0.000 0.816 221 A HN 0.481 nan 8.150 nan 0.000 0.453 222 Q N 0.055 119.856 119.800 0.003 0.000 2.119 222 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 222 Q C 1.485 177.492 176.000 0.011 0.000 0.972 222 Q CA 1.812 57.620 55.803 0.008 0.000 0.847 222 Q CB -0.337 28.404 28.738 0.005 0.000 0.903 222 Q HN 0.677 nan 8.270 nan 0.000 0.433 223 D N -0.075 120.329 120.400 0.006 0.000 2.126 223 D HA -0.199 4.441 4.640 0.000 0.000 0.190 223 D C 1.730 178.042 176.300 0.021 0.000 1.001 223 D CA 1.516 55.520 54.000 0.007 0.000 0.841 223 D CB -0.102 40.701 40.800 0.004 0.000 0.949 223 D HN 0.306 nan 8.370 nan 0.000 0.446 224 I N 1.281 121.864 120.570 0.021 0.000 2.226 224 I HA -0.187 3.983 4.170 0.000 0.000 0.245 224 I C 2.636 178.781 176.117 0.046 0.000 1.100 224 I CA 0.683 62.001 61.300 0.030 0.000 1.374 224 I CB -1.497 36.512 38.000 0.014 0.000 1.057 224 I HN -0.123 nan 8.210 nan 0.000 0.413 225 A N 1.372 124.214 122.820 0.036 0.000 1.933 225 A HA -0.217 4.103 4.320 0.000 0.000 0.218 225 A C 2.111 179.778 177.584 0.138 0.000 1.175 225 A CA 1.875 53.948 52.037 0.061 0.000 0.628 225 A CB -0.716 18.307 19.000 0.038 0.000 0.814 225 A HN 0.413 nan 8.150 nan 0.000 0.444 226 N N 0.469 119.225 118.700 0.093 0.000 2.120 226 N HA -0.091 4.649 4.740 0.000 0.000 0.188 226 N C 1.862 177.458 175.510 0.144 0.000 1.024 226 N CA 1.650 54.753 53.050 0.089 0.000 0.852 226 N CB -0.606 37.892 38.487 0.018 0.000 1.003 226 N HN 0.470 nan 8.380 nan 0.000 0.424 227 A N 0.858 123.759 122.820 0.136 0.000 1.898 227 A HA 0.077 4.397 4.320 0.000 0.000 0.216 227 A C 2.352 180.088 177.584 0.253 0.000 1.181 227 A CA 1.823 53.977 52.037 0.195 0.000 0.620 227 A CB -0.920 18.159 19.000 0.133 0.000 0.819 227 A HN 0.299 nan 8.150 nan 0.000 0.442 228 A N -0.219 122.732 122.820 0.218 0.000 1.892 228 A HA -0.131 4.189 4.320 0.000 0.000 0.218 228 A C 2.160 179.989 177.584 0.410 0.000 1.188 228 A CA 1.912 54.119 52.037 0.284 0.000 0.631 228 A CB -0.784 18.341 19.000 0.209 0.000 0.822 228 A HN 0.754 nan 8.150 nan 0.000 0.447 229 L N -1.398 120.085 121.223 0.433 0.000 2.012 229 L HA -0.162 4.178 4.340 0.000 0.000 0.210 229 L C 2.234 179.202 176.870 0.162 0.000 1.073 229 L CA 2.587 57.540 54.840 0.188 0.000 0.748 229 L CB -0.839 41.316 42.059 0.160 0.000 0.891 229 L HN 0.450 nan 8.230 nan 0.000 0.431 230 F N -0.022 120.010 119.950 0.136 0.000 2.065 230 F HA -0.267 4.260 4.527 0.000 0.000 0.298 230 F C 2.099 177.959 175.800 0.101 0.000 1.112 230 F CA 2.098 60.214 58.000 0.193 0.000 1.212 230 F CB -0.664 38.458 39.000 0.203 0.000 0.975 230 F HN 0.073 nan 8.300 nan 0.000 0.476 231 L N -0.781 120.357 121.223 -0.143 0.000 2.191 231 L HA -0.245 4.095 4.340 0.000 0.000 0.212 231 L C 2.113 178.874 176.870 -0.182 0.000 1.103 231 L CA 0.949 55.628 54.840 -0.269 0.000 0.769 231 L CB -0.718 41.318 42.059 -0.038 0.000 0.908 231 L HN 0.297 nan 8.230 nan 0.000 0.438 232 C N -1.089 118.154 119.300 -0.095 0.000 2.791 232 C HA 0.123 4.583 4.460 0.000 0.000 0.270 232 C C 1.657 176.535 174.990 -0.185 0.000 1.257 232 C CA -0.423 58.532 59.018 -0.106 0.000 1.699 232 C CB -0.904 26.817 27.740 -0.031 0.000 1.904 232 C HN 0.513 nan 8.230 nan 0.000 0.603 233 S N 1.728 117.307 115.700 -0.203 0.000 2.687 233 S HA 0.378 4.848 4.470 0.000 0.000 0.283 233 S C -1.433 173.051 174.600 -0.195 0.000 1.170 233 S CA -0.834 57.255 58.200 -0.185 0.000 1.008 233 S CB 1.239 64.362 63.200 -0.128 0.000 1.026 233 S HN 0.095 nan 8.310 nan 0.000 0.541 234 P HA -0.050 nan 4.420 nan 0.000 0.221 234 P C 1.195 178.388 177.300 -0.179 0.000 1.145 234 P CA 1.394 64.407 63.100 -0.144 0.000 0.795 234 P CB -0.375 31.258 31.700 -0.112 0.000 0.775 235 A N -0.010 122.649 122.820 -0.268 0.000 2.216 235 A HA 0.172 4.492 4.320 0.000 0.000 0.214 235 A C 1.912 179.400 177.584 -0.160 0.000 1.160 235 A CA 1.317 53.188 52.037 -0.276 0.000 0.725 235 A CB -0.826 17.785 19.000 -0.648 0.000 0.784 235 A HN 0.257 nan 8.150 nan 0.000 0.472 236 A N -1.324 121.298 122.820 -0.330 0.000 2.631 236 A HA 0.649 4.969 4.320 0.000 0.000 0.294 236 A C 1.468 178.949 177.584 -0.172 0.000 1.156 236 A CA 0.653 52.458 52.037 -0.386 0.000 0.963 236 A CB -0.413 18.076 19.000 -0.852 0.000 1.202 236 A HN 0.765 nan 8.150 nan 0.000 0.523 237 A N -1.304 121.467 122.820 -0.081 0.000 2.121 237 A HA -0.062 4.258 4.320 0.000 0.000 0.218 237 A C 1.252 178.900 177.584 0.106 0.000 1.154 237 A CA 1.010 53.037 52.037 -0.016 0.000 0.679 237 A CB -0.470 18.519 19.000 -0.017 0.000 0.795 237 A HN 0.766 nan 8.150 nan 0.000 0.458 238 W N -0.011 121.233 121.300 -0.095 0.000 2.966 238 W HA 0.452 5.112 4.660 -0.000 0.000 0.406 238 W C -0.499 175.977 176.519 -0.071 0.000 1.027 238 W CA -0.933 56.368 57.345 -0.073 0.000 1.930 238 W CB 0.132 29.563 29.460 -0.048 0.000 1.144 238 W HN 0.018 nan 8.180 nan 0.000 0.626 239 I N 2.162 122.676 120.570 -0.093 0.000 2.330 239 I HA 0.311 4.481 4.170 0.000 0.000 0.289 239 I C 0.331 176.337 176.117 -0.185 0.000 1.001 239 I CA -0.445 60.755 61.300 -0.168 0.000 1.193 239 I CB 1.296 39.220 38.000 -0.126 0.000 1.345 239 I HN -0.295 nan 8.210 nan 0.000 0.461 240 S N 3.411 118.978 115.700 -0.222 0.000 2.550 240 S HA 0.652 5.122 4.470 0.000 0.000 0.270 240 S C 0.306 174.804 174.600 -0.171 0.000 1.145 240 S CA 0.292 58.380 58.200 -0.187 0.000 0.852 240 S CB 1.767 64.837 63.200 -0.216 0.000 1.119 240 S HN 1.061 nan 8.310 nan 0.000 0.465 241 G N 2.205 110.937 108.800 -0.113 0.000 2.153 241 G HA2 -0.175 3.785 3.960 0.000 0.000 0.252 241 G HA3 -0.175 3.785 3.960 0.000 0.000 0.252 241 G C -0.216 174.667 174.900 -0.028 0.000 0.994 241 G CA 0.341 45.404 45.100 -0.063 0.000 0.698 241 G HN 0.624 nan 8.290 nan 0.000 0.521 242 Q N -0.668 119.113 119.800 -0.032 0.000 2.226 242 Q HA 0.663 5.003 4.340 0.000 0.000 0.256 242 Q C -0.013 175.995 176.000 0.014 0.000 0.962 242 Q CA -0.667 55.132 55.803 -0.006 0.000 0.887 242 Q CB 2.291 31.025 28.738 -0.007 0.000 1.282 242 Q HN 0.318 nan 8.270 nan 0.000 0.449 243 V N 3.036 122.966 119.914 0.026 0.000 2.326 243 V HA 0.241 4.361 4.120 0.000 0.000 0.281 243 V C -0.655 175.460 176.094 0.035 0.000 1.015 243 V CA -0.763 61.554 62.300 0.029 0.000 0.823 243 V CB 1.314 33.153 31.823 0.028 0.000 1.009 243 V HN 0.532 nan 8.190 nan 0.000 0.436 244 L N 5.289 126.539 121.223 0.044 0.000 2.257 244 L HA 0.592 4.932 4.340 0.000 0.000 0.290 244 L C 0.416 177.313 176.870 0.045 0.000 1.044 244 L CA 0.682 55.556 54.840 0.056 0.000 0.810 244 L CB 1.453 43.566 42.059 0.090 0.000 1.193 244 L HN 0.620 nan 8.230 nan 0.000 0.425 245 T N 4.998 119.573 114.554 0.036 0.000 2.749 245 T HA 0.393 4.743 4.350 0.000 0.000 0.295 245 T C -0.213 174.504 174.700 0.029 0.000 0.936 245 T CA -0.250 61.867 62.100 0.028 0.000 1.060 245 T CB 0.690 69.571 68.868 0.022 0.000 0.904 245 T HN 0.363 nan 8.240 nan 0.000 0.500 246 V N 4.391 124.322 119.914 0.028 0.000 2.275 246 V HA 0.456 4.576 4.120 0.000 0.000 0.272 246 V C 0.635 176.741 176.094 0.021 0.000 1.028 246 V CA -0.506 61.809 62.300 0.025 0.000 0.810 246 V CB 0.695 32.535 31.823 0.029 0.000 1.043 246 V HN 1.062 nan 8.190 nan 0.000 0.453 247 S N 1.724 117.435 115.700 0.018 0.000 3.088 247 S HA 0.332 4.802 4.470 0.000 0.000 0.249 247 S C 1.110 175.721 174.600 0.019 0.000 0.877 247 S CA 0.453 58.665 58.200 0.020 0.000 1.184 247 S CB 0.424 63.638 63.200 0.022 0.000 1.170 247 S HN 1.677 nan 8.310 nan 0.000 0.603 248 G N 0.785 109.594 108.800 0.014 0.000 2.186 248 G HA2 0.062 4.022 3.960 0.000 0.000 0.266 248 G HA3 0.062 4.022 3.960 0.000 0.000 0.266 248 G C 1.371 176.280 174.900 0.014 0.000 0.982 248 G CA 0.819 45.926 45.100 0.011 0.000 0.670 248 G HN 2.142 nan 8.290 nan 0.000 0.533 249 G N -2.664 106.146 108.800 0.017 0.000 2.184 249 G HA2 0.383 4.343 3.960 0.000 0.000 0.206 249 G HA3 0.383 4.343 3.960 0.000 0.000 0.206 249 G C 1.304 176.220 174.900 0.027 0.000 0.995 249 G CA 0.777 45.889 45.100 0.019 0.000 0.651 249 G HN 2.379 nan 8.290 nan 0.000 0.511 250 G N -1.662 107.158 108.800 0.033 0.000 2.694 250 G HA2 0.800 4.760 3.960 0.000 0.000 0.246 250 G HA3 0.800 4.760 3.960 0.000 0.000 0.246 250 G C -0.593 174.332 174.900 0.042 0.000 1.205 250 G CA 0.678 45.804 45.100 0.044 0.000 0.891 250 G HN 1.666 nan 8.290 nan 0.000 0.515 251 V N -2.501 117.446 119.914 0.057 0.000 2.864 251 V HA 0.831 4.951 4.120 0.000 0.000 0.314 251 V C -1.009 175.127 176.094 0.070 0.000 1.073 251 V CA -0.971 61.355 62.300 0.044 0.000 0.956 251 V CB 1.780 33.608 31.823 0.008 0.000 1.023 251 V HN 0.519 nan 8.190 nan 0.000 0.435 252 Q N 1.687 121.518 119.800 0.052 0.000 2.721 252 Q HA 0.655 4.995 4.340 0.000 0.000 0.257 252 Q C 0.168 176.197 176.000 0.048 0.000 1.070 252 Q CA 0.510 56.346 55.803 0.054 0.000 0.910 252 Q CB 0.995 29.754 28.738 0.036 0.000 1.163 252 Q HN 1.104 nan 8.270 nan 0.000 0.501 253 E N 0.000 120.238 120.200 0.064 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.428 56.400 0.047 0.000 0.976 253 E CB 0.000 29.714 29.700 0.024 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440