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 2g76_1_A DATA FIRST_RESID 5 DATA SEQUENCE LRKVLISDSL DPCCRKILQD GGLQVVEKQN LSKEELIAEL QDCEGLIVRS DATA SEQUENCE ATKVTADVIN AAEKLQVVGR AGTGVDNVDL EAATRKGILV MNTPNGNSLS DATA SEQUENCE AAELTCGMIM CLARQIPQAT ASMKDGKWER KKFMGTELNG KTLGILGLGR DATA SEQUENCE IGREVATRMQ SFGMKTIGYD PIISPEVSAS FGVQQLPLEE IWPLCDFITV DATA SEQUENCE HTPLLPSTTG LLNDNTFAQC KKGVRVVNCA RGGIVDEGAL LRALQSGQCA DATA SEQUENCE GAALDVFTEE PPRDRALVDH ENVISCPHLG ASTKEAQSRC GEEIAVQFVD DATA SEQUENCE MV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.879 176.870 0.014 0.000 1.165 5 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 5 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 6 R N 0.489 121.005 120.500 0.027 0.000 3.350 6 R HA 0.464 4.814 4.340 0.017 0.000 0.148 6 R C 0.480 176.804 176.300 0.040 0.000 0.732 6 R CA 0.705 56.823 56.100 0.029 0.000 1.152 6 R CB 0.452 30.763 30.300 0.019 0.000 1.613 6 R HN 0.203 nan 8.270 nan 0.000 0.529 7 K N 1.165 121.590 120.400 0.043 0.000 2.323 7 K HA 0.656 4.986 4.320 0.017 0.000 0.259 7 K C -1.553 175.089 176.600 0.069 0.000 0.947 7 K CA -0.560 55.754 56.287 0.046 0.000 0.819 7 K CB 2.205 34.724 32.500 0.032 0.000 1.109 7 K HN 0.096 nan 8.250 nan 0.000 0.429 8 V N 5.270 125.228 119.914 0.073 0.000 2.448 8 V HA 0.293 4.424 4.120 0.017 0.000 0.295 8 V C -0.700 175.417 176.094 0.038 0.000 1.025 8 V CA -1.047 61.307 62.300 0.091 0.000 0.859 8 V CB 1.420 33.308 31.823 0.108 0.000 0.988 8 V HN 0.639 nan 8.190 nan 0.000 0.431 9 L N 7.047 128.293 121.223 0.038 0.000 2.265 9 L HA 0.566 4.917 4.340 0.017 0.000 0.288 9 L C -0.349 176.516 176.870 -0.008 0.000 1.058 9 L CA 0.326 55.174 54.840 0.014 0.000 0.809 9 L CB 0.670 42.741 42.059 0.019 0.000 1.179 9 L HN 0.523 nan 8.230 nan 0.000 0.429 10 I N 4.999 125.552 120.570 -0.029 0.000 2.304 10 I HA 0.214 4.394 4.170 0.017 0.000 0.291 10 I C 0.885 176.985 176.117 -0.029 0.000 1.018 10 I CA -0.053 61.219 61.300 -0.047 0.000 1.260 10 I CB 1.384 39.344 38.000 -0.066 0.000 1.390 10 I HN 0.861 nan 8.210 nan 0.000 0.475 11 S N 2.697 118.383 115.700 -0.024 0.000 2.523 11 S HA 0.218 4.698 4.470 0.017 0.000 0.217 11 S C 0.317 174.907 174.600 -0.017 0.000 0.996 11 S CA -0.274 57.918 58.200 -0.014 0.000 0.921 11 S CB 0.208 63.405 63.200 -0.005 0.000 0.829 11 S HN 0.532 nan 8.310 nan 0.000 0.495 12 D N 1.169 121.554 120.400 -0.024 0.000 2.497 12 D HA 0.378 5.029 4.640 0.017 0.000 0.243 12 D C -1.096 175.187 176.300 -0.029 0.000 1.039 12 D CA -0.507 53.478 54.000 -0.025 0.000 1.052 12 D CB 1.857 42.640 40.800 -0.027 0.000 1.344 12 D HN 0.077 nan 8.370 nan 0.000 0.553 13 S N 0.584 116.268 115.700 -0.026 0.000 2.423 13 S HA 0.337 4.818 4.470 0.017 0.000 0.302 13 S C -0.254 174.328 174.600 -0.030 0.000 1.143 13 S CA -0.404 57.780 58.200 -0.025 0.000 1.080 13 S CB -0.626 62.562 63.200 -0.020 0.000 1.081 13 S HN 0.173 nan 8.310 nan 0.000 0.522 14 L N 2.895 124.097 121.223 -0.035 0.000 2.286 14 L HA 0.517 4.868 4.340 0.017 0.000 0.265 14 L C 0.566 177.415 176.870 -0.034 0.000 1.012 14 L CA -1.105 53.711 54.840 -0.039 0.000 0.818 14 L CB 1.136 43.162 42.059 -0.054 0.000 1.337 14 L HN 0.531 nan 8.230 nan 0.000 0.438 15 D N 1.409 121.789 120.400 -0.033 0.000 2.472 15 D HA 0.008 4.659 4.640 0.017 0.000 0.237 15 D C -1.796 174.486 176.300 -0.031 0.000 1.141 15 D CA -0.958 53.025 54.000 -0.028 0.000 0.875 15 D CB 1.845 42.629 40.800 -0.025 0.000 1.192 15 D HN 0.227 nan 8.370 nan 0.000 0.450 16 P HA -0.065 nan 4.420 nan 0.000 0.228 16 P C 1.489 178.773 177.300 -0.027 0.000 1.151 16 P CA 0.569 63.654 63.100 -0.025 0.000 0.770 16 P CB -0.195 31.494 31.700 -0.019 0.000 0.786 17 C N -3.037 116.247 119.300 -0.027 0.000 2.446 17 C HA -0.057 4.413 4.460 0.017 0.000 0.279 17 C C 2.730 177.699 174.990 -0.035 0.000 1.366 17 C CA -0.014 58.989 59.018 -0.026 0.000 1.763 17 C CB -1.964 25.763 27.740 -0.021 0.000 1.929 17 C HN 0.320 nan 8.230 nan 0.000 0.509 18 C N 1.514 120.784 119.300 -0.049 0.000 2.413 18 C HA -0.149 4.322 4.460 0.017 0.000 0.278 18 C C 3.179 178.127 174.990 -0.070 0.000 1.224 18 C CA 2.003 60.977 59.018 -0.073 0.000 1.732 18 C CB -1.530 26.152 27.740 -0.097 0.000 2.050 18 C HN 0.755 nan 8.230 nan 0.000 0.463 19 R N 0.696 121.160 120.500 -0.060 0.000 2.113 19 R HA -0.171 4.180 4.340 0.017 0.000 0.244 19 R C 2.478 178.759 176.300 -0.031 0.000 1.142 19 R CA 2.888 58.960 56.100 -0.046 0.000 0.953 19 R CB -0.437 29.842 30.300 -0.036 0.000 0.860 19 R HN 0.604 nan 8.270 nan 0.000 0.438 20 K N 0.700 121.085 120.400 -0.025 0.000 2.057 20 K HA -0.102 4.229 4.320 0.017 0.000 0.207 20 K C 2.021 178.614 176.600 -0.012 0.000 1.049 20 K CA 1.795 58.073 56.287 -0.015 0.000 0.931 20 K CB -0.850 31.642 32.500 -0.013 0.000 0.714 20 K HN 0.345 nan 8.250 nan 0.000 0.440 21 I N 0.664 121.224 120.570 -0.016 0.000 2.179 21 I HA -0.238 3.943 4.170 0.017 0.000 0.242 21 I C 2.552 178.669 176.117 0.000 0.000 1.088 21 I CA 1.155 62.450 61.300 -0.008 0.000 1.357 21 I CB -0.213 37.780 38.000 -0.011 0.000 1.051 21 I HN 0.230 nan 8.210 nan 0.000 0.409 22 L N -0.090 121.127 121.223 -0.011 0.000 2.013 22 L HA -0.298 4.053 4.340 0.017 0.000 0.212 22 L C 2.638 179.517 176.870 0.015 0.000 1.073 22 L CA 1.686 56.530 54.840 0.007 0.000 0.753 22 L CB -0.778 41.270 42.059 -0.018 0.000 0.890 22 L HN 0.331 nan 8.230 nan 0.000 0.432 23 Q N -0.337 119.466 119.800 0.004 0.000 2.124 23 Q HA -0.205 4.146 4.340 0.017 0.000 0.202 23 Q C 1.840 177.845 176.000 0.009 0.000 0.977 23 Q CA 1.500 57.306 55.803 0.006 0.000 0.850 23 Q CB -0.053 28.685 28.738 -0.000 0.000 0.901 23 Q HN 0.482 nan 8.270 nan 0.000 0.429 24 D N -0.361 120.043 120.400 0.007 0.000 2.178 24 D HA -0.089 4.561 4.640 0.017 0.000 0.202 24 D C 1.808 178.116 176.300 0.013 0.000 0.974 24 D CA 1.251 55.256 54.000 0.008 0.000 0.841 24 D CB -0.449 40.355 40.800 0.006 0.000 0.953 24 D HN 0.369 nan 8.370 nan 0.000 0.478 25 G N -0.254 108.557 108.800 0.020 0.000 2.470 25 G HA2 0.079 4.049 3.960 0.017 0.000 0.220 25 G HA3 0.079 4.049 3.960 0.017 0.000 0.220 25 G C 1.132 176.047 174.900 0.026 0.000 1.121 25 G CA 0.823 45.939 45.100 0.027 0.000 0.766 25 G HN 0.516 nan 8.290 nan 0.000 0.553 26 G N -1.237 107.577 108.800 0.023 0.000 2.173 26 G HA2 -0.156 3.815 3.960 0.017 0.000 0.174 26 G HA3 -0.156 3.815 3.960 0.017 0.000 0.174 26 G C -0.041 174.874 174.900 0.026 0.000 1.025 26 G CA -0.128 44.984 45.100 0.021 0.000 0.706 26 G HN 0.455 nan 8.290 nan 0.000 0.499 27 L N 0.151 121.393 121.223 0.032 0.000 2.330 27 L HA 0.740 5.090 4.340 0.017 0.000 0.271 27 L C 0.668 177.555 176.870 0.028 0.000 1.013 27 L CA -1.112 53.752 54.840 0.040 0.000 0.816 27 L CB 1.886 43.984 42.059 0.066 0.000 1.287 27 L HN 0.187 nan 8.230 nan 0.000 0.435 28 Q N 1.710 121.527 119.800 0.028 0.000 2.261 28 Q HA 0.528 4.879 4.340 0.017 0.000 0.252 28 Q C -0.972 175.040 176.000 0.020 0.000 0.915 28 Q CA -0.555 55.260 55.803 0.020 0.000 0.915 28 Q CB 1.652 30.401 28.738 0.019 0.000 1.204 28 Q HN 0.448 nan 8.270 nan 0.000 0.421 29 V N 3.725 123.644 119.914 0.009 0.000 2.656 29 V HA 0.606 4.736 4.120 0.017 0.000 0.307 29 V C -0.619 175.474 176.094 -0.002 0.000 1.051 29 V CA -0.723 61.577 62.300 0.000 0.000 0.893 29 V CB 2.462 34.277 31.823 -0.013 0.000 0.999 29 V HN 0.777 nan 8.190 nan 0.000 0.426 30 V N 3.673 123.585 119.914 -0.003 0.000 2.376 30 V HA 0.403 4.533 4.120 0.017 0.000 0.287 30 V C -0.144 175.944 176.094 -0.011 0.000 1.015 30 V CA -0.580 61.718 62.300 -0.004 0.000 0.834 30 V CB 1.642 33.466 31.823 0.002 0.000 1.001 30 V HN 0.898 nan 8.190 nan 0.000 0.428 31 E N 3.233 123.425 120.200 -0.014 0.000 2.081 31 E HA 0.449 4.809 4.350 0.017 0.000 0.281 31 E C -0.811 175.782 176.600 -0.012 0.000 0.986 31 E CA -0.418 55.971 56.400 -0.018 0.000 0.796 31 E CB 1.573 31.261 29.700 -0.021 0.000 1.085 31 E HN 0.371 nan 8.360 nan 0.000 0.398 32 K N 2.648 123.041 120.400 -0.011 0.000 2.482 32 K HA 0.353 4.683 4.320 0.017 0.000 0.251 32 K C -0.834 175.760 176.600 -0.009 0.000 0.936 32 K CA -0.767 55.515 56.287 -0.008 0.000 0.791 32 K CB 2.290 34.787 32.500 -0.005 0.000 1.213 32 K HN 0.471 nan 8.250 nan 0.000 0.428 33 Q N 0.818 120.613 119.800 -0.009 0.000 2.359 33 Q HA 0.531 4.882 4.340 0.017 0.000 0.275 33 Q C -0.225 175.771 176.000 -0.007 0.000 1.082 33 Q CA -0.939 54.858 55.803 -0.010 0.000 0.849 33 Q CB 1.338 30.069 28.738 -0.012 0.000 1.377 33 Q HN 0.700 nan 8.270 nan 0.000 0.452 34 N N -0.414 118.282 118.700 -0.007 0.000 2.776 34 N HA -0.172 4.578 4.740 0.017 0.000 0.249 34 N C -1.239 174.269 175.510 -0.003 0.000 1.111 34 N CA 0.577 53.624 53.050 -0.005 0.000 0.711 34 N CB -1.889 36.595 38.487 -0.005 0.000 1.065 34 N HN 0.479 nan 8.380 nan 0.000 0.556 35 L N 0.795 122.016 121.223 -0.002 0.000 2.397 35 L HA 0.242 4.593 4.340 0.017 0.000 0.271 35 L C 1.533 178.404 176.870 0.001 0.000 1.148 35 L CA -0.344 54.496 54.840 -0.000 0.000 0.825 35 L CB 0.776 42.836 42.059 0.001 0.000 1.117 35 L HN 0.292 nan 8.230 nan 0.000 0.456 36 S N 1.551 117.252 115.700 0.001 0.000 2.617 36 S HA 0.095 4.575 4.470 0.017 0.000 0.259 36 S C 1.246 175.848 174.600 0.003 0.000 1.301 36 S CA -0.569 57.632 58.200 0.002 0.000 0.984 36 S CB 1.278 64.480 63.200 0.002 0.000 0.954 36 S HN 0.445 nan 8.310 nan 0.000 0.572 37 K N 0.725 121.127 120.400 0.004 0.000 2.009 37 K HA -0.040 4.290 4.320 0.017 0.000 0.210 37 K C 2.912 179.516 176.600 0.005 0.000 1.049 37 K CA 1.876 58.166 56.287 0.005 0.000 0.929 37 K CB -1.987 30.516 32.500 0.005 0.000 0.714 37 K HN 0.883 nan 8.250 nan 0.000 0.440 38 E N 1.515 121.718 120.200 0.004 0.000 2.058 38 E HA -0.270 4.090 4.350 0.017 0.000 0.194 38 E C 2.037 178.640 176.600 0.004 0.000 0.997 38 E CA 1.879 58.281 56.400 0.004 0.000 0.801 38 E CB -0.750 28.952 29.700 0.004 0.000 0.746 38 E HN 0.784 nan 8.360 nan 0.000 0.450 39 E N -0.491 119.711 120.200 0.004 0.000 2.085 39 E HA -0.125 4.235 4.350 0.017 0.000 0.194 39 E C 2.244 178.847 176.600 0.005 0.000 0.994 39 E CA 1.161 57.563 56.400 0.004 0.000 0.801 39 E CB -0.189 29.512 29.700 0.003 0.000 0.743 39 E HN 0.403 nan 8.360 nan 0.000 0.453 40 L N 1.182 122.408 121.223 0.005 0.000 2.012 40 L HA -0.176 4.175 4.340 0.017 0.000 0.210 40 L C 2.071 178.946 176.870 0.009 0.000 1.073 40 L CA 1.586 56.430 54.840 0.007 0.000 0.748 40 L CB -0.235 41.828 42.059 0.007 0.000 0.891 40 L HN 0.125 nan 8.230 nan 0.000 0.431 41 I N -0.679 119.895 120.570 0.008 0.000 2.315 41 I HA -0.262 3.919 4.170 0.017 0.000 0.248 41 I C 2.526 178.648 176.117 0.008 0.000 1.117 41 I CA 1.014 62.319 61.300 0.009 0.000 1.404 41 I CB -0.606 37.399 38.000 0.008 0.000 1.071 41 I HN 0.363 nan 8.210 nan 0.000 0.419 42 A N 0.435 123.260 122.820 0.007 0.000 1.898 42 A HA -0.166 4.164 4.320 0.017 0.000 0.216 42 A C 2.233 179.821 177.584 0.007 0.000 1.181 42 A CA 1.322 53.363 52.037 0.006 0.000 0.620 42 A CB -0.348 18.655 19.000 0.005 0.000 0.819 42 A HN 0.295 nan 8.150 nan 0.000 0.442 43 E N 0.178 120.383 120.200 0.008 0.000 2.106 43 E HA -0.104 4.257 4.350 0.017 0.000 0.192 43 E C 1.891 178.498 176.600 0.012 0.000 0.984 43 E CA 0.769 57.174 56.400 0.009 0.000 0.806 43 E CB -0.413 29.292 29.700 0.008 0.000 0.750 43 E HN 0.664 nan 8.360 nan 0.000 0.458 44 L N 0.881 122.113 121.223 0.014 0.000 2.456 44 L HA -0.173 4.178 4.340 0.017 0.000 0.224 44 L C 2.897 179.776 176.870 0.015 0.000 1.148 44 L CA 0.952 55.802 54.840 0.018 0.000 0.825 44 L CB -0.789 41.281 42.059 0.019 0.000 0.937 44 L HN 0.151 nan 8.230 nan 0.000 0.450 45 Q N 0.325 120.132 119.800 0.012 0.000 2.152 45 Q HA -0.283 4.067 4.340 0.017 0.000 0.206 45 Q C 1.706 177.713 176.000 0.011 0.000 0.985 45 Q CA 2.256 58.065 55.803 0.010 0.000 0.863 45 Q CB -1.396 27.347 28.738 0.008 0.000 0.904 45 Q HN 0.727 nan 8.270 nan 0.000 0.422 46 D N -1.748 118.659 120.400 0.012 0.000 2.368 46 D HA 0.402 5.053 4.640 0.017 0.000 0.218 46 D C 0.144 176.455 176.300 0.018 0.000 1.112 46 D CA 0.391 54.399 54.000 0.013 0.000 0.834 46 D CB -0.394 40.413 40.800 0.011 0.000 0.953 46 D HN 0.646 nan 8.370 nan 0.000 0.505 47 C N 1.908 121.220 119.300 0.021 0.000 2.329 47 C HA 0.527 4.997 4.460 0.017 0.000 0.329 47 C C 1.404 176.413 174.990 0.031 0.000 1.275 47 C CA -0.709 58.328 59.018 0.031 0.000 1.726 47 C CB 1.449 29.212 27.740 0.037 0.000 2.291 47 C HN 0.549 nan 8.230 nan 0.000 0.514 48 E N 1.383 121.604 120.200 0.036 0.000 2.460 48 E HA 0.191 4.551 4.350 0.017 0.000 0.200 48 E C 0.672 177.294 176.600 0.037 0.000 1.011 48 E CA 0.170 56.583 56.400 0.023 0.000 0.912 48 E CB 0.584 30.287 29.700 0.005 0.000 0.953 48 E HN 0.737 nan 8.360 nan 0.000 0.494 49 G N 1.599 110.458 108.800 0.098 0.000 2.591 49 G HA2 0.526 4.496 3.960 0.017 0.000 0.306 49 G HA3 0.526 4.496 3.960 0.017 0.000 0.306 49 G C -1.763 173.264 174.900 0.212 0.000 1.334 49 G CA -0.654 44.575 45.100 0.216 0.000 0.981 49 G HN 0.053 nan 8.290 nan 0.000 0.491 50 L N 2.027 123.390 121.223 0.234 0.000 2.410 50 L HA 0.764 5.115 4.340 0.017 0.000 0.270 50 L C -1.061 175.887 176.870 0.130 0.000 0.983 50 L CA -0.862 54.058 54.840 0.134 0.000 0.822 50 L CB 1.722 43.832 42.059 0.085 0.000 1.285 50 L HN 0.459 nan 8.230 nan 0.000 0.409 51 I N 5.934 126.505 120.570 0.001 0.000 2.436 51 I HA 0.607 4.787 4.170 0.017 0.000 0.289 51 I C -0.475 175.616 176.117 -0.045 0.000 1.010 51 I CA -0.904 60.349 61.300 -0.078 0.000 1.098 51 I CB 1.937 39.786 38.000 -0.251 0.000 1.266 51 I HN 0.562 nan 8.210 nan 0.000 0.434 52 V N 3.390 123.289 119.914 -0.026 0.000 3.126 52 V HA 0.643 4.773 4.120 0.017 0.000 0.314 52 V C -0.033 176.044 176.094 -0.028 0.000 1.138 52 V CA -0.663 61.625 62.300 -0.020 0.000 1.034 52 V CB 2.341 34.163 31.823 -0.002 0.000 1.075 52 V HN 0.877 nan 8.190 nan 0.000 0.442 53 R N 0.279 120.761 120.500 -0.030 0.000 1.756 53 R HA 0.421 4.771 4.340 0.017 0.000 0.130 53 R C 1.503 177.781 176.300 -0.036 0.000 2.102 53 R CA 0.719 56.798 56.100 -0.036 0.000 1.775 53 R CB 0.302 30.576 30.300 -0.043 0.000 1.379 53 R HN 0.794 nan 8.270 nan 0.000 0.484 54 S N -0.603 115.068 115.700 -0.049 0.000 2.575 54 S HA 0.238 4.718 4.470 0.017 0.000 0.230 54 S C 1.301 175.881 174.600 -0.033 0.000 1.062 54 S CA 0.196 58.364 58.200 -0.053 0.000 0.913 54 S CB 1.108 64.243 63.200 -0.109 0.000 0.837 54 S HN 0.542 nan 8.310 nan 0.000 0.487 55 A N 1.479 124.281 122.820 -0.030 0.000 1.929 55 A HA 0.086 4.416 4.320 0.017 0.000 0.216 55 A C 1.239 178.817 177.584 -0.009 0.000 1.176 55 A CA 1.057 53.083 52.037 -0.018 0.000 0.628 55 A CB -0.738 18.251 19.000 -0.018 0.000 0.816 55 A HN 0.375 nan 8.150 nan 0.000 0.444 56 T N 2.366 116.915 114.554 -0.009 0.000 2.834 56 T HA 0.271 4.631 4.350 0.017 0.000 0.298 56 T C -0.237 174.465 174.700 0.003 0.000 0.966 56 T CA -0.016 62.083 62.100 -0.002 0.000 1.141 56 T CB 0.435 69.302 68.868 -0.001 0.000 0.905 56 T HN 0.108 nan 8.240 nan 0.000 0.535 57 K N 3.830 124.233 120.400 0.006 0.000 2.299 57 K HA 0.280 4.610 4.320 0.017 0.000 0.268 57 K C -0.506 176.101 176.600 0.012 0.000 1.075 57 K CA -0.501 55.792 56.287 0.010 0.000 0.936 57 K CB 1.166 33.672 32.500 0.010 0.000 1.228 57 K HN 0.322 nan 8.250 nan 0.000 0.454 58 V N 3.872 123.795 119.914 0.015 0.000 2.055 58 V HA -0.009 4.121 4.120 0.017 0.000 0.248 58 V C 1.032 177.136 176.094 0.017 0.000 1.476 58 V CA -0.330 61.981 62.300 0.018 0.000 1.417 58 V CB -1.086 30.751 31.823 0.023 0.000 1.465 58 V HN 0.699 nan 8.190 nan 0.000 0.502 59 T N 0.525 115.088 114.554 0.014 0.000 2.788 59 T HA 0.510 4.871 4.350 0.017 0.000 0.280 59 T C 1.591 176.299 174.700 0.013 0.000 0.984 59 T CA 0.062 62.170 62.100 0.014 0.000 0.972 59 T CB 1.599 70.474 68.868 0.012 0.000 1.039 59 T HN 0.427 nan 8.240 nan 0.000 0.530 60 A N 0.531 123.358 122.820 0.012 0.000 1.940 60 A HA -0.088 4.242 4.320 0.017 0.000 0.219 60 A C 2.166 179.756 177.584 0.009 0.000 1.176 60 A CA 2.113 54.156 52.037 0.010 0.000 0.631 60 A CB -1.520 17.486 19.000 0.010 0.000 0.814 60 A HN 0.892 nan 8.150 nan 0.000 0.446 61 D N -1.206 119.200 120.400 0.009 0.000 2.117 61 D HA -0.104 4.547 4.640 0.017 0.000 0.197 61 D C 2.133 178.438 176.300 0.009 0.000 0.987 61 D CA 1.362 55.367 54.000 0.008 0.000 0.829 61 D CB -0.495 40.309 40.800 0.008 0.000 0.961 61 D HN 0.286 nan 8.370 nan 0.000 0.460 62 V N 0.626 120.546 119.914 0.010 0.000 2.261 62 V HA -0.195 3.936 4.120 0.017 0.000 0.246 62 V C 2.478 178.580 176.094 0.012 0.000 1.047 62 V CA 1.476 63.783 62.300 0.011 0.000 1.015 62 V CB -0.556 31.275 31.823 0.013 0.000 0.642 62 V HN 0.360 nan 8.190 nan 0.000 0.446 63 I N 0.644 121.221 120.570 0.012 0.000 2.151 63 I HA -0.298 3.882 4.170 0.017 0.000 0.243 63 I C 2.340 178.463 176.117 0.009 0.000 1.080 63 I CA 1.808 63.115 61.300 0.012 0.000 1.339 63 I CB -0.507 37.500 38.000 0.011 0.000 1.039 63 I HN 0.367 nan 8.210 nan 0.000 0.409 64 N N 0.442 119.147 118.700 0.008 0.000 2.396 64 N HA -0.023 4.727 4.740 0.017 0.000 0.180 64 N C 1.693 177.207 175.510 0.006 0.000 1.028 64 N CA 1.291 54.345 53.050 0.006 0.000 0.893 64 N CB 0.007 38.498 38.487 0.006 0.000 0.967 64 N HN 0.367 nan 8.380 nan 0.000 0.440 65 A N 0.271 123.095 122.820 0.007 0.000 2.132 65 A HA 0.355 4.686 4.320 0.017 0.000 0.213 65 A C 1.065 178.653 177.584 0.007 0.000 1.154 65 A CA 0.175 52.216 52.037 0.007 0.000 0.753 65 A CB 0.092 19.096 19.000 0.007 0.000 0.826 65 A HN 0.176 nan 8.150 nan 0.000 0.469 66 A N 0.309 123.134 122.820 0.009 0.000 2.506 66 A HA 0.460 4.790 4.320 0.017 0.000 0.320 66 A C 0.689 178.278 177.584 0.008 0.000 1.424 66 A CA -0.296 51.747 52.037 0.010 0.000 1.044 66 A CB -0.083 18.925 19.000 0.014 0.000 1.140 66 A HN 0.480 nan 8.150 nan 0.000 0.538 67 E N 1.622 121.827 120.200 0.007 0.000 2.107 67 E HA -0.107 4.253 4.350 0.017 0.000 0.191 67 E C 1.114 177.716 176.600 0.003 0.000 0.982 67 E CA 1.025 57.428 56.400 0.005 0.000 0.809 67 E CB 0.114 29.817 29.700 0.004 0.000 0.756 67 E HN 0.723 nan 8.360 nan 0.000 0.459 68 K N 0.305 120.708 120.400 0.005 0.000 2.393 68 K HA 0.064 4.395 4.320 0.017 0.000 0.193 68 K C 0.157 176.759 176.600 0.003 0.000 1.026 68 K CA -0.294 55.996 56.287 0.004 0.000 1.064 68 K CB 0.329 32.833 32.500 0.007 0.000 0.833 68 K HN -0.014 nan 8.250 nan 0.000 0.521 69 L N 1.609 122.836 121.223 0.006 0.000 2.477 69 L HA -0.053 4.297 4.340 0.017 0.000 0.272 69 L C 1.023 177.890 176.870 -0.006 0.000 1.157 69 L CA 0.983 55.827 54.840 0.008 0.000 0.889 69 L CB 0.741 42.809 42.059 0.015 0.000 1.158 69 L HN 0.169 nan 8.230 nan 0.000 0.473 70 Q N 3.866 123.655 119.800 -0.019 0.000 2.422 70 Q HA 0.446 4.796 4.340 0.017 0.000 0.255 70 Q C 0.021 175.979 176.000 -0.070 0.000 0.864 70 Q CA 0.907 56.684 55.803 -0.043 0.000 0.968 70 Q CB 0.484 29.188 28.738 -0.056 0.000 1.130 70 Q HN 0.502 nan 8.270 nan 0.000 0.556 71 V N 0.377 120.240 119.914 -0.086 0.000 2.808 71 V HA 0.644 4.774 4.120 0.017 0.000 0.308 71 V C -1.067 175.030 176.094 0.005 0.000 1.099 71 V CA -0.930 61.295 62.300 -0.124 0.000 0.920 71 V CB 2.190 33.783 31.823 -0.382 0.000 1.014 71 V HN 0.265 nan 8.190 nan 0.000 0.425 72 V N 2.703 122.653 119.914 0.060 0.000 2.417 72 V HA 0.805 4.936 4.120 0.017 0.000 0.291 72 V C 0.584 176.816 176.094 0.231 0.000 1.024 72 V CA -0.250 62.143 62.300 0.154 0.000 0.861 72 V CB 1.816 33.689 31.823 0.084 0.000 0.985 72 V HN 1.004 nan 8.190 nan 0.000 0.436 73 G N 3.612 112.623 108.800 0.351 0.000 2.379 73 G HA2 0.644 4.614 3.960 0.017 0.000 0.327 73 G HA3 0.644 4.614 3.960 0.017 0.000 0.327 73 G C -0.741 174.215 174.900 0.092 0.000 1.145 73 G CA -0.704 44.561 45.100 0.275 0.000 0.905 73 G HN 0.667 nan 8.290 nan 0.000 0.466 74 R N 1.727 122.267 120.500 0.067 0.000 2.387 74 R HA 0.564 4.914 4.340 0.017 0.000 0.314 74 R C 0.008 176.314 176.300 0.009 0.000 0.958 74 R CA -0.715 55.401 56.100 0.026 0.000 0.846 74 R CB 1.374 31.692 30.300 0.030 0.000 1.147 74 R HN 0.486 nan 8.270 nan 0.000 0.447 75 A N 3.532 126.342 122.820 -0.016 0.000 3.126 75 A HA 0.511 4.842 4.320 0.017 0.000 0.268 75 A C -0.016 177.560 177.584 -0.013 0.000 1.605 75 A CA 0.262 52.286 52.037 -0.023 0.000 1.305 75 A CB -0.147 18.828 19.000 -0.043 0.000 1.160 75 A HN 0.918 nan 8.150 nan 0.000 0.609 76 G N -0.513 108.288 108.800 0.001 0.000 2.342 76 G HA2 0.506 4.477 3.960 0.017 0.000 0.297 76 G HA3 0.506 4.477 3.960 0.017 0.000 0.297 76 G C -0.378 174.537 174.900 0.024 0.000 1.313 76 G CA 0.121 45.227 45.100 0.010 0.000 0.830 76 G HN 0.857 nan 8.290 nan 0.000 0.506 77 T N -1.740 112.836 114.554 0.037 0.000 2.874 77 T HA 0.720 5.081 4.350 0.017 0.000 0.281 77 T C 1.215 175.941 174.700 0.044 0.000 0.994 77 T CA 1.019 63.143 62.100 0.040 0.000 1.015 77 T CB 1.117 70.011 68.868 0.045 0.000 1.028 77 T HN 2.675 nan 8.240 nan 0.000 0.523 78 G N -0.055 108.769 108.800 0.039 0.000 2.692 78 G HA2 -0.122 3.849 3.960 0.017 0.000 0.248 78 G HA3 -0.122 3.849 3.960 0.017 0.000 0.248 78 G C 0.230 175.152 174.900 0.036 0.000 1.340 78 G CA 0.426 45.549 45.100 0.038 0.000 0.896 78 G HN 2.167 nan 8.290 nan 0.000 0.570 79 V N -3.835 116.100 119.914 0.036 0.000 2.872 79 V HA 0.472 4.602 4.120 0.017 0.000 0.367 79 V C 0.896 177.009 176.094 0.033 0.000 1.343 79 V CA 0.901 63.220 62.300 0.033 0.000 1.219 79 V CB 0.487 32.328 31.823 0.029 0.000 1.308 79 V HN 0.544 nan 8.190 nan 0.000 0.610 80 D N 2.640 123.063 120.400 0.038 0.000 2.149 80 D HA -0.163 4.488 4.640 0.017 0.000 0.198 80 D C 1.714 178.034 176.300 0.033 0.000 0.990 80 D CA 2.030 56.056 54.000 0.042 0.000 0.839 80 D CB -0.087 40.749 40.800 0.060 0.000 0.948 80 D HN 0.749 nan 8.370 nan 0.000 0.460 81 N N 0.371 119.086 118.700 0.025 0.000 2.251 81 N HA 0.002 4.752 4.740 0.017 0.000 0.217 81 N C -0.838 174.684 175.510 0.020 0.000 1.124 81 N CA 0.005 53.067 53.050 0.019 0.000 0.843 81 N CB 0.473 38.966 38.487 0.010 0.000 1.024 81 N HN -0.027 nan 8.380 nan 0.000 0.501 82 V N 0.761 120.689 119.914 0.024 0.000 2.483 82 V HA 0.156 4.287 4.120 0.017 0.000 0.297 82 V C -0.448 175.660 176.094 0.023 0.000 1.027 82 V CA -1.046 61.268 62.300 0.024 0.000 0.855 82 V CB 1.865 33.705 31.823 0.028 0.000 0.995 82 V HN 0.062 nan 8.190 nan 0.000 0.424 83 D N 3.813 124.225 120.400 0.020 0.000 2.441 83 D HA 0.032 4.682 4.640 0.017 0.000 0.243 83 D C 0.886 177.196 176.300 0.017 0.000 1.257 83 D CA -0.121 53.889 54.000 0.018 0.000 1.027 83 D CB 1.053 41.862 40.800 0.016 0.000 1.084 83 D HN 0.484 nan 8.370 nan 0.000 0.514 84 L N 3.969 125.203 121.223 0.018 0.000 2.131 84 L HA -0.079 4.271 4.340 0.017 0.000 0.210 84 L C 1.983 178.861 176.870 0.013 0.000 1.092 84 L CA 1.731 56.580 54.840 0.016 0.000 0.759 84 L CB -0.337 41.732 42.059 0.017 0.000 0.903 84 L HN 0.439 nan 8.230 nan 0.000 0.435 85 E N -0.405 119.802 120.200 0.012 0.000 2.031 85 E HA -0.263 4.098 4.350 0.017 0.000 0.193 85 E C 2.129 178.734 176.600 0.009 0.000 0.994 85 E CA 1.323 57.729 56.400 0.010 0.000 0.800 85 E CB -0.244 29.462 29.700 0.011 0.000 0.752 85 E HN 0.592 nan 8.360 nan 0.000 0.447 86 A N 1.247 124.073 122.820 0.010 0.000 1.908 86 A HA -0.179 4.152 4.320 0.017 0.000 0.218 86 A C 2.423 180.011 177.584 0.008 0.000 1.181 86 A CA 2.176 54.218 52.037 0.009 0.000 0.627 86 A CB -0.952 18.054 19.000 0.010 0.000 0.818 86 A HN 0.453 nan 8.150 nan 0.000 0.445 87 A N -1.152 121.674 122.820 0.009 0.000 1.902 87 A HA -0.100 4.231 4.320 0.017 0.000 0.217 87 A C 2.320 179.905 177.584 0.003 0.000 1.181 87 A CA 2.358 54.399 52.037 0.007 0.000 0.623 87 A CB -1.289 17.717 19.000 0.010 0.000 0.818 87 A HN 0.444 nan 8.150 nan 0.000 0.443 88 T N -0.325 114.231 114.554 0.004 0.000 2.777 88 T HA -0.114 4.246 4.350 0.017 0.000 0.266 88 T C 2.018 176.718 174.700 0.000 0.000 1.040 88 T CA 1.420 63.521 62.100 0.001 0.000 1.141 88 T CB -0.241 68.628 68.868 0.003 0.000 0.868 88 T HN 0.510 nan 8.240 nan 0.000 0.444 89 R N 0.943 121.444 120.500 0.002 0.000 2.096 89 R HA 0.004 4.354 4.340 0.017 0.000 0.235 89 R C 2.416 178.716 176.300 0.000 0.000 1.127 89 R CA 1.012 57.113 56.100 0.002 0.000 0.968 89 R CB -0.117 30.185 30.300 0.003 0.000 0.861 89 R HN 0.248 nan 8.270 nan 0.000 0.440 90 K N -0.337 120.064 120.400 0.000 0.000 2.400 90 K HA -0.014 4.316 4.320 0.017 0.000 0.194 90 K C 0.376 176.974 176.600 -0.004 0.000 1.033 90 K CA 0.718 57.005 56.287 -0.001 0.000 1.021 90 K CB 0.565 33.065 32.500 0.001 0.000 0.808 90 K HN 0.363 nan 8.250 nan 0.000 0.505 91 G N 1.698 110.494 108.800 -0.006 0.000 2.142 91 G HA2 -0.203 3.767 3.960 0.017 0.000 0.225 91 G HA3 -0.203 3.767 3.960 0.017 0.000 0.225 91 G C -0.131 174.760 174.900 -0.015 0.000 1.015 91 G CA -0.147 44.947 45.100 -0.010 0.000 0.716 91 G HN 0.234 nan 8.290 nan 0.000 0.508 92 I N 0.834 121.396 120.570 -0.013 0.000 2.359 92 I HA 0.383 4.563 4.170 0.017 0.000 0.294 92 I C 0.922 177.026 176.117 -0.021 0.000 0.987 92 I CA -1.032 60.257 61.300 -0.018 0.000 1.225 92 I CB 1.423 39.418 38.000 -0.008 0.000 1.366 92 I HN -0.048 nan 8.210 nan 0.000 0.466 93 L N 6.901 128.100 121.223 -0.039 0.000 2.380 93 L HA 0.381 4.731 4.340 0.017 0.000 0.273 93 L C 0.138 176.991 176.870 -0.028 0.000 1.138 93 L CA -0.602 54.213 54.840 -0.042 0.000 0.832 93 L CB 0.796 42.811 42.059 -0.072 0.000 1.124 93 L HN 0.368 nan 8.230 nan 0.000 0.454 94 V N 3.455 123.366 119.914 -0.006 0.000 2.495 94 V HA 0.575 4.706 4.120 0.017 0.000 0.298 94 V C 0.059 176.171 176.094 0.030 0.000 1.031 94 V CA -0.431 61.882 62.300 0.021 0.000 0.871 94 V CB 1.684 33.523 31.823 0.026 0.000 0.988 94 V HN 0.885 nan 8.190 nan 0.000 0.432 95 M N 5.097 124.738 119.600 0.068 0.000 2.530 95 M HA 0.608 5.098 4.480 0.017 0.000 0.307 95 M C -0.636 175.721 176.300 0.094 0.000 1.161 95 M CA -0.545 54.805 55.300 0.084 0.000 0.903 95 M CB 2.471 35.148 32.600 0.127 0.000 1.711 95 M HN 0.881 nan 8.290 nan 0.000 0.451 96 N N -0.117 118.624 118.700 0.069 0.000 3.278 96 N HA 0.505 5.255 4.740 0.017 0.000 0.307 96 N C -1.179 174.357 175.510 0.043 0.000 1.551 96 N CA -0.757 52.326 53.050 0.054 0.000 0.794 96 N CB 1.030 39.541 38.487 0.041 0.000 1.770 96 N HN 0.528 nan 8.380 nan 0.000 0.612 97 T N -2.778 111.794 114.554 0.029 0.000 3.250 97 T HA 0.424 4.785 4.350 0.017 0.000 0.391 97 T C -2.140 172.569 174.700 0.016 0.000 1.502 97 T CA -1.352 60.761 62.100 0.021 0.000 1.320 97 T CB 1.081 69.956 68.868 0.011 0.000 1.102 97 T HN 0.375 nan 8.240 nan 0.000 0.610 98 P HA 0.024 nan 4.420 nan 0.000 0.230 98 P C 0.598 177.899 177.300 0.002 0.000 1.158 98 P CA 0.585 63.691 63.100 0.010 0.000 0.769 98 P CB 0.319 32.025 31.700 0.009 0.000 0.807 99 N N -0.411 118.289 118.700 -0.000 0.000 2.463 99 N HA 0.021 4.772 4.740 0.017 0.000 0.183 99 N C 2.033 177.537 175.510 -0.009 0.000 1.064 99 N CA 0.861 53.906 53.050 -0.008 0.000 0.879 99 N CB -0.720 37.762 38.487 -0.009 0.000 1.148 99 N HN 0.129 nan 8.380 nan 0.000 0.451 100 G N 1.223 110.021 108.800 -0.004 0.000 2.470 100 G HA2 -0.189 3.781 3.960 0.017 0.000 0.220 100 G HA3 -0.189 3.781 3.960 0.017 0.000 0.220 100 G C 1.372 176.270 174.900 -0.004 0.000 1.121 100 G CA 0.644 45.741 45.100 -0.005 0.000 0.766 100 G HN 0.232 nan 8.290 nan 0.000 0.553 101 N N 0.058 118.758 118.700 0.000 0.000 2.299 101 N HA 0.067 4.818 4.740 0.017 0.000 0.187 101 N C 2.244 177.753 175.510 -0.001 0.000 1.099 101 N CA 0.365 53.418 53.050 0.006 0.000 0.867 101 N CB 0.376 38.876 38.487 0.022 0.000 0.974 101 N HN 0.135 nan 8.380 nan 0.000 0.477 102 S N 1.096 116.788 115.700 -0.015 0.000 2.359 102 S HA -0.026 4.455 4.470 0.017 0.000 0.224 102 S C 1.973 176.548 174.600 -0.042 0.000 1.035 102 S CA 0.826 59.006 58.200 -0.033 0.000 1.018 102 S CB -0.159 63.012 63.200 -0.049 0.000 0.876 102 S HN 0.287 nan 8.310 nan 0.000 0.448 103 L N 0.867 122.069 121.223 -0.035 0.000 2.109 103 L HA -0.033 4.317 4.340 0.017 0.000 0.207 103 L C 2.534 179.389 176.870 -0.024 0.000 1.086 103 L CA 0.846 55.664 54.840 -0.036 0.000 0.760 103 L CB -0.508 41.533 42.059 -0.030 0.000 0.910 103 L HN 0.267 nan 8.230 nan 0.000 0.437 104 S N -0.109 115.584 115.700 -0.011 0.000 2.383 104 S HA -0.118 4.363 4.470 0.017 0.000 0.227 104 S C 2.127 176.730 174.600 0.004 0.000 1.026 104 S CA 1.142 59.342 58.200 -0.000 0.000 0.981 104 S CB -0.114 63.091 63.200 0.008 0.000 0.818 104 S HN 0.488 nan 8.310 nan 0.000 0.472 105 A N 1.497 124.320 122.820 0.004 0.000 1.897 105 A HA 0.224 4.555 4.320 0.017 0.000 0.215 105 A C 2.345 179.927 177.584 -0.004 0.000 1.181 105 A CA 1.486 53.533 52.037 0.015 0.000 0.620 105 A CB -1.044 17.972 19.000 0.027 0.000 0.821 105 A HN 0.489 nan 8.150 nan 0.000 0.443 106 A N 0.039 122.829 122.820 -0.049 0.000 1.908 106 A HA -0.211 4.120 4.320 0.017 0.000 0.218 106 A C 1.924 179.479 177.584 -0.048 0.000 1.181 106 A CA 1.754 53.737 52.037 -0.090 0.000 0.627 106 A CB -0.578 18.351 19.000 -0.119 0.000 0.818 106 A HN 0.639 nan 8.150 nan 0.000 0.445 107 E N -0.877 119.306 120.200 -0.027 0.000 2.077 107 E HA -0.189 4.171 4.350 0.017 0.000 0.193 107 E C 1.965 178.560 176.600 -0.007 0.000 0.989 107 E CA 1.200 57.592 56.400 -0.013 0.000 0.800 107 E CB -0.275 29.422 29.700 -0.005 0.000 0.746 107 E HN 0.484 nan 8.360 nan 0.000 0.452 108 L N 1.082 122.306 121.223 0.002 0.000 2.042 108 L HA -0.177 4.173 4.340 0.017 0.000 0.210 108 L C 2.270 179.144 176.870 0.007 0.000 1.076 108 L CA 1.882 56.728 54.840 0.009 0.000 0.749 108 L CB -0.691 41.380 42.059 0.020 0.000 0.893 108 L HN 0.053 nan 8.230 nan 0.000 0.432 109 T N -1.383 113.184 114.554 0.021 0.000 2.684 109 T HA -0.237 4.123 4.350 0.017 0.000 0.267 109 T C 1.980 176.675 174.700 -0.007 0.000 1.036 109 T CA 1.752 63.879 62.100 0.044 0.000 1.148 109 T CB -0.746 68.199 68.868 0.129 0.000 0.863 109 T HN 0.489 nan 8.240 nan 0.000 0.436 110 C N 1.293 120.569 119.300 -0.040 0.000 2.429 110 C HA 0.066 4.537 4.460 0.017 0.000 0.277 110 C C 3.109 178.031 174.990 -0.113 0.000 1.262 110 C CA 0.328 59.285 59.018 -0.102 0.000 1.733 110 C CB -1.575 26.115 27.740 -0.084 0.000 2.010 110 C HN 0.730 nan 8.230 nan 0.000 0.483 111 G N 0.275 109.040 108.800 -0.058 0.000 2.418 111 G HA2 -0.231 3.739 3.960 0.017 0.000 0.217 111 G HA3 -0.231 3.739 3.960 0.017 0.000 0.217 111 G C 1.607 176.480 174.900 -0.045 0.000 1.158 111 G CA 0.797 45.870 45.100 -0.046 0.000 0.771 111 G HN 0.509 nan 8.290 nan 0.000 0.545 112 M N -0.115 119.469 119.600 -0.027 0.000 2.175 112 M HA 0.073 4.564 4.480 0.017 0.000 0.264 112 M C 2.539 178.835 176.300 -0.006 0.000 1.063 112 M CA 0.988 56.285 55.300 -0.005 0.000 1.119 112 M CB -0.333 32.273 32.600 0.010 0.000 1.377 112 M HN 0.194 nan 8.290 nan 0.000 0.415 113 I N 0.181 120.715 120.570 -0.059 0.000 2.163 113 I HA -0.340 3.840 4.170 0.017 0.000 0.243 113 I C 2.474 178.493 176.117 -0.164 0.000 1.085 113 I CA 1.546 62.766 61.300 -0.133 0.000 1.347 113 I CB -0.300 37.513 38.000 -0.312 0.000 1.044 113 I HN 0.331 nan 8.210 nan 0.000 0.408 114 M N -0.661 118.822 119.600 -0.195 0.000 2.175 114 M HA -0.214 4.277 4.480 0.017 0.000 0.264 114 M C 2.516 178.787 176.300 -0.048 0.000 1.063 114 M CA 1.439 56.643 55.300 -0.160 0.000 1.119 114 M CB -0.555 31.943 32.600 -0.169 0.000 1.377 114 M HN 0.387 nan 8.290 nan 0.000 0.415 115 C N 0.333 119.619 119.300 -0.023 0.000 2.440 115 C HA -0.092 4.379 4.460 0.017 0.000 0.278 115 C C 2.654 177.670 174.990 0.045 0.000 1.295 115 C CA 0.648 59.669 59.018 0.004 0.000 1.738 115 C CB -0.989 26.754 27.740 0.004 0.000 1.987 115 C HN 0.521 nan 8.230 nan 0.000 0.492 116 L N 0.824 122.100 121.223 0.088 0.000 2.072 116 L HA -0.094 4.257 4.340 0.017 0.000 0.205 116 L C 2.874 179.862 176.870 0.197 0.000 1.079 116 L CA 1.460 56.393 54.840 0.154 0.000 0.752 116 L CB -0.737 41.461 42.059 0.231 0.000 0.906 116 L HN 0.305 nan 8.230 nan 0.000 0.436 117 A N -0.311 122.648 122.820 0.231 0.000 1.933 117 A HA -0.135 4.195 4.320 0.017 0.000 0.218 117 A C 2.089 179.751 177.584 0.129 0.000 1.175 117 A CA 1.396 53.573 52.037 0.234 0.000 0.628 117 A CB -0.165 18.924 19.000 0.147 0.000 0.814 117 A HN 0.287 nan 8.150 nan 0.000 0.444 118 R N -1.349 119.198 120.500 0.078 0.000 2.509 118 R HA 0.162 4.513 4.340 0.017 0.000 0.297 118 R C -0.346 175.971 176.300 0.028 0.000 0.951 118 R CA 0.386 56.516 56.100 0.051 0.000 1.103 118 R CB -0.173 30.140 30.300 0.022 0.000 1.283 118 R HN 0.738 nan 8.270 nan 0.000 0.534 119 Q N 0.457 120.280 119.800 0.038 0.000 2.468 119 Q HA -0.198 4.153 4.340 0.017 0.000 0.289 119 Q C 0.802 176.720 176.000 -0.137 0.000 1.299 119 Q CA 0.622 56.432 55.803 0.012 0.000 0.838 119 Q CB -2.136 26.692 28.738 0.150 0.000 1.195 119 Q HN 0.349 nan 8.270 nan 0.000 0.456 120 I N -0.191 120.317 120.570 -0.103 0.000 2.179 120 I HA -0.183 3.997 4.170 0.017 0.000 0.242 120 I C -0.649 175.375 176.117 -0.155 0.000 1.088 120 I CA 1.316 62.532 61.300 -0.141 0.000 1.357 120 I CB -0.993 36.960 38.000 -0.077 0.000 1.051 120 I HN 0.236 nan 8.210 nan 0.000 0.409 121 P HA -0.173 nan 4.420 nan 0.000 0.215 121 P C 1.437 178.675 177.300 -0.104 0.000 1.153 121 P CA 1.392 64.450 63.100 -0.071 0.000 0.853 121 P CB 0.008 31.697 31.700 -0.019 0.000 0.788 122 Q N -0.629 119.096 119.800 -0.125 0.000 2.119 122 Q HA -0.039 4.311 4.340 0.017 0.000 0.201 122 Q C 2.253 177.998 176.000 -0.424 0.000 0.972 122 Q CA 1.719 57.450 55.803 -0.119 0.000 0.847 122 Q CB -1.129 27.660 28.738 0.085 0.000 0.903 122 Q HN 0.163 nan 8.270 nan 0.000 0.433 123 A N 0.103 122.438 122.820 -0.810 0.000 1.877 123 A HA -0.190 4.141 4.320 0.017 0.000 0.216 123 A C 2.243 179.573 177.584 -0.423 0.000 1.186 123 A CA 1.893 53.325 52.037 -1.008 0.000 0.620 123 A CB -1.003 17.490 19.000 -0.845 0.000 0.822 123 A HN 0.351 nan 8.150 nan 0.000 0.443 124 T N 0.283 114.679 114.554 -0.263 0.000 2.746 124 T HA -0.038 4.323 4.350 0.017 0.000 0.267 124 T C 2.190 176.840 174.700 -0.083 0.000 1.039 124 T CA 1.603 63.622 62.100 -0.134 0.000 1.142 124 T CB -0.417 68.396 68.868 -0.092 0.000 0.866 124 T HN 0.595 nan 8.240 nan 0.000 0.444 125 A N 0.860 123.633 122.820 -0.078 0.000 1.898 125 A HA -0.068 4.262 4.320 0.017 0.000 0.216 125 A C 2.561 180.151 177.584 0.010 0.000 1.181 125 A CA 2.042 54.068 52.037 -0.019 0.000 0.620 125 A CB -1.009 17.990 19.000 -0.001 0.000 0.819 125 A HN 0.458 nan 8.150 nan 0.000 0.442 126 S N -0.993 114.715 115.700 0.014 0.000 2.356 126 S HA -0.165 4.316 4.470 0.017 0.000 0.223 126 S C 2.142 176.784 174.600 0.069 0.000 1.032 126 S CA 1.770 60.025 58.200 0.092 0.000 1.005 126 S CB -0.400 62.940 63.200 0.234 0.000 0.867 126 S HN 0.414 nan 8.310 nan 0.000 0.449 127 M N 1.154 120.767 119.600 0.021 0.000 2.108 127 M HA -0.048 4.443 4.480 0.017 0.000 0.261 127 M C 2.071 178.405 176.300 0.058 0.000 1.066 127 M CA 1.563 56.894 55.300 0.052 0.000 1.107 127 M CB -1.190 31.419 32.600 0.016 0.000 1.356 127 M HN 0.334 nan 8.290 nan 0.000 0.406 128 K N -0.262 120.157 120.400 0.031 0.000 2.283 128 K HA -0.164 4.166 4.320 0.017 0.000 0.202 128 K C 1.157 177.780 176.600 0.038 0.000 1.048 128 K CA 1.020 57.326 56.287 0.031 0.000 0.948 128 K CB -0.155 32.355 32.500 0.016 0.000 0.742 128 K HN 0.198 nan 8.250 nan 0.000 0.458 129 D N -0.524 119.904 120.400 0.046 0.000 2.328 129 D HA 0.021 4.671 4.640 0.017 0.000 0.226 129 D C 0.631 176.967 176.300 0.061 0.000 1.066 129 D CA 0.610 54.640 54.000 0.049 0.000 0.861 129 D CB 0.243 41.075 40.800 0.052 0.000 0.912 129 D HN 0.301 nan 8.370 nan 0.000 0.521 130 G N 0.768 109.612 108.800 0.074 0.000 2.136 130 G HA2 -0.289 3.682 3.960 0.017 0.000 0.242 130 G HA3 -0.289 3.682 3.960 0.017 0.000 0.242 130 G C 0.232 175.204 174.900 0.119 0.000 0.989 130 G CA 0.240 45.392 45.100 0.087 0.000 0.682 130 G HN 0.389 nan 8.290 nan 0.000 0.522 131 K N -0.964 119.521 120.400 0.141 0.000 2.166 131 K HA 0.556 4.886 4.320 0.017 0.000 0.245 131 K C -0.654 176.110 176.600 0.273 0.000 0.967 131 K CA -0.980 55.413 56.287 0.177 0.000 0.863 131 K CB 1.641 34.224 32.500 0.139 0.000 1.107 131 K HN 0.173 nan 8.250 nan 0.000 0.436 132 W N 3.456 124.799 121.300 0.071 0.000 2.492 132 W HA 0.217 4.889 4.660 0.022 0.000 0.287 132 W C -1.247 175.324 176.519 0.087 0.000 1.008 132 W CA -0.260 57.133 57.345 0.079 0.000 1.557 132 W CB 0.767 30.257 29.460 0.051 0.000 1.419 132 W HN 0.672 nan 8.180 nan 0.000 0.408 133 E N 4.094 124.287 120.200 -0.011 0.000 2.969 133 E HA 0.178 4.539 4.350 0.017 0.000 0.213 133 E C 1.042 177.598 176.600 -0.074 0.000 1.107 133 E CA -0.369 56.022 56.400 -0.015 0.000 1.007 133 E CB 1.171 30.854 29.700 -0.029 0.000 1.326 133 E HN 0.385 nan 8.360 nan 0.000 0.432 134 R N 0.371 120.800 120.500 -0.118 0.000 2.073 134 R HA -0.131 4.219 4.340 0.017 0.000 0.234 134 R C 2.161 178.428 176.300 -0.054 0.000 1.134 134 R CA 1.244 57.292 56.100 -0.087 0.000 0.952 134 R CB -0.189 30.076 30.300 -0.058 0.000 0.850 134 R HN -0.001 nan 8.270 nan 0.000 0.433 135 K N 1.238 121.596 120.400 -0.070 0.000 2.063 135 K HA -0.184 4.147 4.320 0.017 0.000 0.208 135 K C 1.960 178.469 176.600 -0.152 0.000 1.048 135 K CA 1.621 57.862 56.287 -0.076 0.000 0.928 135 K CB -0.412 32.053 32.500 -0.059 0.000 0.713 135 K HN 0.360 nan 8.250 nan 0.000 0.442 136 K N -0.445 119.771 120.400 -0.308 0.000 2.160 136 K HA -0.108 4.223 4.320 0.017 0.000 0.206 136 K C 0.705 176.975 176.600 -0.551 0.000 1.047 136 K CA 1.661 57.629 56.287 -0.532 0.000 0.930 136 K CB -0.137 31.831 32.500 -0.886 0.000 0.720 136 K HN 0.333 nan 8.250 nan 0.000 0.450 137 F N 0.403 120.323 119.950 -0.050 0.000 2.684 137 F HA 0.256 4.795 4.527 0.021 0.000 0.298 137 F C 0.159 175.939 175.800 -0.033 0.000 1.120 137 F CA -0.783 57.189 58.000 -0.046 0.000 1.332 137 F CB -0.144 38.812 39.000 -0.073 0.000 0.986 137 F HN -0.031 nan 8.300 nan 0.000 0.524 138 M N 1.181 120.823 119.600 0.070 0.000 2.260 138 M HA 0.370 4.861 4.480 0.017 0.000 0.348 138 M C 0.616 176.958 176.300 0.071 0.000 1.342 138 M CA 0.175 55.508 55.300 0.055 0.000 1.040 138 M CB -0.143 32.468 32.600 0.019 0.000 1.810 138 M HN 0.276 nan 8.290 nan 0.000 0.453 139 G N 2.779 111.623 108.800 0.073 0.000 3.209 139 G HA2 0.749 4.720 3.960 0.017 0.000 0.236 139 G HA3 0.749 4.720 3.960 0.017 0.000 0.236 139 G C -1.356 173.591 174.900 0.078 0.000 1.329 139 G CA -0.688 44.461 45.100 0.082 0.000 1.015 139 G HN 0.624 nan 8.290 nan 0.000 0.571 140 T N 0.278 114.893 114.554 0.102 0.000 2.824 140 T HA 0.440 4.800 4.350 0.017 0.000 0.282 140 T C -0.674 174.098 174.700 0.119 0.000 0.993 140 T CA -0.408 61.763 62.100 0.119 0.000 0.967 140 T CB 2.085 71.055 68.868 0.169 0.000 0.960 140 T HN 0.501 nan 8.240 nan 0.000 0.441 141 E N 2.760 123.022 120.200 0.102 0.000 2.259 141 E HA 0.262 4.622 4.350 0.017 0.000 0.281 141 E C 0.580 177.240 176.600 0.100 0.000 1.027 141 E CA -0.400 56.055 56.400 0.091 0.000 0.838 141 E CB 0.630 30.376 29.700 0.077 0.000 1.066 141 E HN 0.557 nan 8.360 nan 0.000 0.401 142 L N 3.280 124.548 121.223 0.075 0.000 2.156 142 L HA -0.049 4.302 4.340 0.017 0.000 0.208 142 L C 1.103 178.019 176.870 0.076 0.000 1.095 142 L CA 0.171 55.031 54.840 0.034 0.000 0.770 142 L CB -0.441 41.570 42.059 -0.080 0.000 0.914 142 L HN 0.559 nan 8.230 nan 0.000 0.439 143 N N 0.761 119.521 118.700 0.099 0.000 2.359 143 N HA 0.070 4.821 4.740 0.017 0.000 0.261 143 N C 0.995 176.549 175.510 0.073 0.000 1.267 143 N CA 1.329 54.432 53.050 0.088 0.000 0.864 143 N CB 0.712 39.243 38.487 0.073 0.000 1.063 143 N HN 0.348 nan 8.380 nan 0.000 0.474 144 G N 2.172 111.012 108.800 0.067 0.000 2.253 144 G HA2 -0.260 3.711 3.960 0.017 0.000 0.251 144 G HA3 -0.260 3.711 3.960 0.017 0.000 0.251 144 G C 0.028 174.971 174.900 0.071 0.000 0.998 144 G CA 0.261 45.397 45.100 0.060 0.000 0.621 144 G HN 0.609 nan 8.290 nan 0.000 0.524 145 K N 1.131 121.585 120.400 0.091 0.000 2.219 145 K HA 0.541 4.872 4.320 0.017 0.000 0.258 145 K C 0.244 176.913 176.600 0.115 0.000 1.008 145 K CA 0.110 56.473 56.287 0.127 0.000 0.928 145 K CB 0.467 33.091 32.500 0.207 0.000 0.983 145 K HN 0.154 nan 8.250 nan 0.000 0.484 146 T N 2.088 116.723 114.554 0.135 0.000 2.767 146 T HA 0.342 4.703 4.350 0.017 0.000 0.284 146 T C -0.556 174.235 174.700 0.153 0.000 0.973 146 T CA -0.610 61.555 62.100 0.109 0.000 0.996 146 T CB 0.606 69.521 68.868 0.079 0.000 0.927 146 T HN 0.247 nan 8.240 nan 0.000 0.456 147 L N 3.846 125.135 121.223 0.110 0.000 2.287 147 L HA 0.753 5.104 4.340 0.017 0.000 0.287 147 L C 0.257 177.179 176.870 0.086 0.000 1.022 147 L CA -0.171 54.741 54.840 0.119 0.000 0.814 147 L CB 0.874 42.963 42.059 0.051 0.000 1.217 147 L HN 0.687 nan 8.230 nan 0.000 0.420 148 G N 6.275 115.129 108.800 0.089 0.000 2.332 148 G HA2 0.582 4.553 3.960 0.017 0.000 0.310 148 G HA3 0.582 4.553 3.960 0.017 0.000 0.310 148 G C -0.734 174.202 174.900 0.060 0.000 1.123 148 G CA -0.436 44.687 45.100 0.039 0.000 0.873 148 G HN 0.629 nan 8.290 nan 0.000 0.460 149 I N 2.903 123.510 120.570 0.062 0.000 2.411 149 I HA 0.248 4.429 4.170 0.017 0.000 0.284 149 I C -0.418 175.755 176.117 0.093 0.000 1.012 149 I CA -0.482 60.885 61.300 0.111 0.000 1.119 149 I CB 1.764 39.843 38.000 0.131 0.000 1.261 149 I HN 0.120 nan 8.210 nan 0.000 0.448 150 L N 6.478 127.752 121.223 0.086 0.000 2.262 150 L HA 0.715 5.066 4.340 0.017 0.000 0.288 150 L C 0.422 177.344 176.870 0.086 0.000 1.035 150 L CA -0.549 54.339 54.840 0.080 0.000 0.820 150 L CB 1.101 43.198 42.059 0.064 0.000 1.204 150 L HN 0.900 nan 8.230 nan 0.000 0.424 151 G N 3.939 112.778 108.800 0.065 0.000 3.380 151 G HA2 -0.126 3.844 3.960 0.017 0.000 0.685 151 G HA3 -0.126 3.844 3.960 0.017 0.000 0.685 151 G C -0.717 174.226 174.900 0.071 0.000 1.136 151 G CA -0.923 44.211 45.100 0.057 0.000 1.011 151 G HN 0.563 nan 8.290 nan 0.000 0.471 152 L N 2.632 123.877 121.223 0.037 0.000 3.168 152 L HA 0.466 4.817 4.340 0.017 0.000 0.277 152 L C 1.549 178.419 176.870 -0.000 0.000 1.308 152 L CA 0.113 54.993 54.840 0.068 0.000 0.976 152 L CB 0.228 42.404 42.059 0.194 0.000 1.383 152 L HN 0.725 nan 8.230 nan 0.000 0.572 153 G N -0.145 108.629 108.800 -0.043 0.000 3.022 153 G HA2 0.181 4.151 3.960 0.017 0.000 0.157 153 G HA3 0.181 4.151 3.960 0.017 0.000 0.157 153 G C 0.904 175.719 174.900 -0.141 0.000 1.468 153 G CA -0.284 44.774 45.100 -0.070 0.000 1.058 153 G HN 0.146 nan 8.290 nan 0.000 0.581 154 R N -0.912 119.524 120.500 -0.107 0.000 2.083 154 R HA -0.003 4.348 4.340 0.017 0.000 0.237 154 R C 2.549 178.748 176.300 -0.168 0.000 1.137 154 R CA 1.442 57.465 56.100 -0.128 0.000 0.951 154 R CB -0.390 29.863 30.300 -0.078 0.000 0.851 154 R HN 0.417 nan 8.270 nan 0.000 0.434 155 I N -0.584 119.893 120.570 -0.154 0.000 2.400 155 I HA -0.058 4.122 4.170 0.017 0.000 0.248 155 I C 2.532 178.421 176.117 -0.379 0.000 1.109 155 I CA 0.970 62.130 61.300 -0.234 0.000 1.425 155 I CB -0.527 37.363 38.000 -0.183 0.000 1.094 155 I HN 0.286 nan 8.210 nan 0.000 0.425 156 G N 2.164 110.776 108.800 -0.314 0.000 2.469 156 G HA2 -0.289 3.681 3.960 0.017 0.000 0.219 156 G HA3 -0.289 3.681 3.960 0.017 0.000 0.219 156 G C 1.737 176.490 174.900 -0.246 0.000 1.150 156 G CA 1.100 46.040 45.100 -0.267 0.000 0.763 156 G HN 0.450 nan 8.290 nan 0.000 0.561 157 R N -0.073 120.205 120.500 -0.369 0.000 2.148 157 R HA 0.084 4.435 4.340 0.017 0.000 0.223 157 R C 1.918 178.011 176.300 -0.345 0.000 1.088 157 R CA 1.382 57.125 56.100 -0.596 0.000 0.985 157 R CB -0.291 29.234 30.300 -1.292 0.000 0.880 157 R HN 0.203 nan 8.270 nan 0.000 0.451 158 E N 1.198 121.231 120.200 -0.278 0.000 2.112 158 E HA -0.055 4.306 4.350 0.017 0.000 0.190 158 E C 2.264 178.781 176.600 -0.138 0.000 0.979 158 E CA 0.976 57.267 56.400 -0.182 0.000 0.814 158 E CB -0.152 29.451 29.700 -0.162 0.000 0.762 158 E HN 0.195 nan 8.360 nan 0.000 0.460 159 V N 1.939 121.742 119.914 -0.186 0.000 2.332 159 V HA -0.271 3.859 4.120 0.017 0.000 0.248 159 V C 2.484 178.541 176.094 -0.062 0.000 1.055 159 V CA 1.873 64.088 62.300 -0.141 0.000 1.038 159 V CB -0.909 30.784 31.823 -0.217 0.000 0.651 159 V HN 0.237 nan 8.190 nan 0.000 0.450 160 A N 0.830 123.622 122.820 -0.045 0.000 1.883 160 A HA -0.267 4.063 4.320 0.017 0.000 0.217 160 A C 2.520 180.133 177.584 0.049 0.000 1.186 160 A CA 2.844 54.902 52.037 0.036 0.000 0.624 160 A CB -1.122 17.953 19.000 0.124 0.000 0.822 160 A HN 0.648 nan 8.150 nan 0.000 0.444 161 T N -2.455 112.117 114.554 0.031 0.000 2.904 161 T HA -0.089 4.271 4.350 0.017 0.000 0.267 161 T C 1.937 176.666 174.700 0.049 0.000 1.059 161 T CA 1.247 63.373 62.100 0.045 0.000 1.137 161 T CB -0.286 68.597 68.868 0.026 0.000 0.879 161 T HN 0.500 nan 8.240 nan 0.000 0.467 162 R N 0.118 120.644 120.500 0.043 0.000 2.066 162 R HA 0.153 4.503 4.340 0.017 0.000 0.232 162 R C 2.472 178.886 176.300 0.190 0.000 1.131 162 R CA 1.447 57.603 56.100 0.094 0.000 0.955 162 R CB -0.296 30.041 30.300 0.062 0.000 0.851 162 R HN 0.307 nan 8.270 nan 0.000 0.432 163 M N 0.532 120.198 119.600 0.109 0.000 2.394 163 M HA -0.061 4.430 4.480 0.017 0.000 0.264 163 M C 1.826 178.226 176.300 0.167 0.000 1.073 163 M CA 1.384 56.750 55.300 0.110 0.000 1.111 163 M CB -0.562 32.006 32.600 -0.052 0.000 1.401 163 M HN 0.146 nan 8.290 nan 0.000 0.448 164 Q N 0.017 119.887 119.800 0.117 0.000 2.170 164 Q HA -0.132 4.218 4.340 0.017 0.000 0.203 164 Q C 2.144 178.199 176.000 0.092 0.000 0.976 164 Q CA 1.976 57.834 55.803 0.092 0.000 0.858 164 Q CB -0.186 28.593 28.738 0.067 0.000 0.907 164 Q HN 0.655 nan 8.270 nan 0.000 0.433 165 S N -0.434 115.323 115.700 0.096 0.000 2.447 165 S HA -0.098 4.383 4.470 0.017 0.000 0.233 165 S C 1.297 175.836 174.600 -0.103 0.000 1.006 165 S CA 0.670 58.859 58.200 -0.017 0.000 0.957 165 S CB -0.297 62.856 63.200 -0.078 0.000 0.773 165 S HN 0.330 nan 8.310 nan 0.000 0.507 166 F N 1.873 121.808 119.950 -0.026 0.000 2.797 166 F HA 0.379 4.918 4.527 0.020 0.000 0.302 166 F C 1.957 177.744 175.800 -0.021 0.000 1.130 166 F CA 0.219 58.201 58.000 -0.030 0.000 1.387 166 F CB -0.063 38.907 39.000 -0.052 0.000 1.107 166 F HN 0.413 nan 8.300 nan 0.000 0.577 167 G N 0.553 109.426 108.800 0.122 0.000 2.143 167 G HA2 -0.304 3.667 3.960 0.017 0.000 0.249 167 G HA3 -0.304 3.667 3.960 0.017 0.000 0.249 167 G C 0.350 175.298 174.900 0.079 0.000 0.981 167 G CA -0.258 44.889 45.100 0.078 0.000 0.665 167 G HN 0.219 nan 8.290 nan 0.000 0.528 168 M N 0.304 119.958 119.600 0.090 0.000 2.238 168 M HA 0.284 4.775 4.480 0.017 0.000 0.347 168 M C 0.724 177.055 176.300 0.051 0.000 1.173 168 M CA 0.393 55.727 55.300 0.056 0.000 1.147 168 M CB 0.644 33.253 32.600 0.016 0.000 1.547 168 M HN 0.033 nan 8.290 nan 0.000 0.455 169 K N 2.102 122.531 120.400 0.048 0.000 2.276 169 K HA 0.238 4.569 4.320 0.017 0.000 0.283 169 K C -0.178 176.448 176.600 0.042 0.000 1.044 169 K CA -0.207 56.105 56.287 0.041 0.000 0.944 169 K CB 0.592 33.115 32.500 0.038 0.000 1.012 169 K HN 0.653 nan 8.250 nan 0.000 0.472 170 T N 1.408 115.985 114.554 0.038 0.000 2.809 170 T HA 0.545 4.906 4.350 0.017 0.000 0.296 170 T C 0.130 174.849 174.700 0.032 0.000 1.015 170 T CA -0.940 61.187 62.100 0.044 0.000 0.954 170 T CB -0.051 68.853 68.868 0.059 0.000 0.950 170 T HN 0.558 nan 8.240 nan 0.000 0.450 171 I N 0.018 120.604 120.570 0.027 0.000 2.910 171 I HA 1.021 5.202 4.170 0.017 0.000 0.310 171 I C 0.198 176.323 176.117 0.014 0.000 1.043 171 I CA -1.147 60.157 61.300 0.008 0.000 1.053 171 I CB 2.011 40.005 38.000 -0.011 0.000 1.242 171 I HN 0.899 nan 8.210 nan 0.000 0.452 172 G N 1.478 110.284 108.800 0.010 0.000 2.341 172 G HA2 0.451 4.421 3.960 0.017 0.000 0.299 172 G HA3 0.451 4.421 3.960 0.017 0.000 0.299 172 G C -2.514 172.439 174.900 0.088 0.000 1.274 172 G CA -0.528 44.591 45.100 0.032 0.000 0.853 172 G HN 0.869 nan 8.290 nan 0.000 0.493 173 Y N 0.644 120.907 120.300 -0.061 0.000 2.482 173 Y HA 0.649 5.210 4.550 0.017 0.000 0.334 173 Y C -2.166 173.721 175.900 -0.021 0.000 1.091 173 Y CA -0.973 57.089 58.100 -0.064 0.000 1.027 173 Y CB 2.580 40.969 38.460 -0.119 0.000 1.306 173 Y HN 0.660 nan 8.280 nan 0.000 0.446 174 D N 7.364 127.227 120.400 -0.894 0.000 2.931 174 D HA 0.275 4.926 4.640 0.017 0.000 0.215 174 D C -2.488 173.362 176.300 -0.750 0.000 1.297 174 D CA -1.594 52.008 54.000 -0.664 0.000 0.892 174 D CB 3.152 43.809 40.800 -0.240 0.000 1.642 174 D HN 0.364 nan 8.370 nan 0.000 0.560 175 P HA 0.015 nan 4.420 nan 0.000 0.226 175 P C 1.208 178.415 177.300 -0.156 0.000 1.153 175 P CA 0.369 63.282 63.100 -0.311 0.000 0.777 175 P CB 0.828 32.462 31.700 -0.109 0.000 0.794 176 I N -1.383 119.104 120.570 -0.138 0.000 4.187 176 I HA 0.128 4.309 4.170 0.017 0.000 0.326 176 I C 1.007 177.089 176.117 -0.057 0.000 1.302 176 I CA -0.421 60.836 61.300 -0.071 0.000 1.196 176 I CB -0.017 37.956 38.000 -0.045 0.000 1.095 176 I HN -0.155 nan 8.210 nan 0.000 0.411 177 I N 2.325 122.851 120.570 -0.074 0.000 2.342 177 I HA 0.131 4.312 4.170 0.017 0.000 0.291 177 I C 1.040 177.120 176.117 -0.061 0.000 1.010 177 I CA -0.103 61.176 61.300 -0.034 0.000 1.308 177 I CB 1.046 39.059 38.000 0.021 0.000 1.400 177 I HN 0.093 nan 8.210 nan 0.000 0.488 178 S N 7.312 122.984 115.700 -0.047 0.000 2.585 178 S HA 0.287 4.768 4.470 0.017 0.000 0.273 178 S C -1.798 172.754 174.600 -0.079 0.000 1.339 178 S CA -0.871 57.297 58.200 -0.054 0.000 1.028 178 S CB 1.030 64.205 63.200 -0.041 0.000 0.906 178 S HN 0.413 nan 8.310 nan 0.000 0.528 179 P HA -0.085 nan 4.420 nan 0.000 0.218 179 P C 1.213 178.442 177.300 -0.118 0.000 1.148 179 P CA 1.178 64.224 63.100 -0.089 0.000 0.822 179 P CB 0.071 31.738 31.700 -0.055 0.000 0.784 180 E N -0.775 119.369 120.200 -0.094 0.000 2.106 180 E HA -0.104 4.257 4.350 0.017 0.000 0.192 180 E C 1.868 178.391 176.600 -0.130 0.000 0.984 180 E CA 0.847 57.189 56.400 -0.096 0.000 0.806 180 E CB -0.293 29.371 29.700 -0.060 0.000 0.750 180 E HN 0.008 nan 8.360 nan 0.000 0.458 181 V N 1.037 120.876 119.914 -0.125 0.000 2.307 181 V HA -0.245 3.885 4.120 0.017 0.000 0.245 181 V C 2.452 178.310 176.094 -0.393 0.000 1.045 181 V CA 1.947 64.166 62.300 -0.134 0.000 1.024 181 V CB -0.459 31.346 31.823 -0.030 0.000 0.651 181 V HN 0.367 nan 8.190 nan 0.000 0.449 182 S N 1.108 116.509 115.700 -0.498 0.000 2.402 182 S HA -0.112 4.369 4.470 0.017 0.000 0.229 182 S C 2.085 176.153 174.600 -0.888 0.000 1.021 182 S CA 1.210 58.785 58.200 -1.042 0.000 0.974 182 S CB -0.499 62.409 63.200 -0.488 0.000 0.800 182 S HN 0.551 nan 8.310 nan 0.000 0.484 183 A N 2.428 124.983 122.820 -0.443 0.000 1.940 183 A HA -0.063 4.267 4.320 0.017 0.000 0.219 183 A C 2.519 179.947 177.584 -0.261 0.000 1.176 183 A CA 2.036 53.905 52.037 -0.281 0.000 0.631 183 A CB -1.319 17.582 19.000 -0.164 0.000 0.814 183 A HN 0.892 nan 8.150 nan 0.000 0.446 184 S N -0.129 115.402 115.700 -0.280 0.000 2.447 184 S HA -0.081 4.400 4.470 0.017 0.000 0.233 184 S C 1.054 175.634 174.600 -0.034 0.000 1.006 184 S CA 1.108 59.231 58.200 -0.129 0.000 0.957 184 S CB -0.707 62.461 63.200 -0.054 0.000 0.773 184 S HN 0.919 nan 8.310 nan 0.000 0.507 185 F N -0.400 119.540 119.950 -0.016 0.000 2.772 185 F HA 0.762 5.299 4.527 0.017 0.000 0.302 185 F C 1.203 176.995 175.800 -0.014 0.000 1.136 185 F CA -0.918 57.072 58.000 -0.016 0.000 1.322 185 F CB -0.224 38.763 39.000 -0.021 0.000 0.967 185 F HN 0.175 nan 8.300 nan 0.000 0.513 186 G N 0.608 109.376 108.800 -0.054 0.000 2.143 186 G HA2 -0.219 3.751 3.960 0.017 0.000 0.248 186 G HA3 -0.219 3.751 3.960 0.017 0.000 0.248 186 G C -0.355 174.529 174.900 -0.027 0.000 0.991 186 G CA 0.127 45.215 45.100 -0.019 0.000 0.689 186 G HN 0.432 nan 8.290 nan 0.000 0.522 187 V N 1.015 120.856 119.914 -0.123 0.000 2.370 187 V HA 0.457 4.588 4.120 0.017 0.000 0.283 187 V C 0.562 176.589 176.094 -0.112 0.000 1.023 187 V CA -0.519 61.745 62.300 -0.062 0.000 0.857 187 V CB 1.794 33.648 31.823 0.053 0.000 0.985 187 V HN 0.457 nan 8.190 nan 0.000 0.443 188 Q N 4.497 124.263 119.800 -0.056 0.000 2.314 188 Q HA 0.283 4.633 4.340 0.017 0.000 0.257 188 Q C -0.373 175.604 176.000 -0.038 0.000 0.975 188 Q CA -0.279 55.491 55.803 -0.055 0.000 0.933 188 Q CB 0.751 29.468 28.738 -0.035 0.000 1.195 188 Q HN 0.701 nan 8.270 nan 0.000 0.426 189 Q N 3.718 123.492 119.800 -0.043 0.000 2.261 189 Q HA 0.497 4.847 4.340 0.017 0.000 0.252 189 Q C -0.793 175.209 176.000 0.003 0.000 0.915 189 Q CA -0.033 55.766 55.803 -0.006 0.000 0.915 189 Q CB 1.126 29.860 28.738 -0.006 0.000 1.204 189 Q HN 0.606 nan 8.270 nan 0.000 0.421 190 L N 2.318 123.551 121.223 0.017 0.000 2.409 190 L HA 0.560 4.910 4.340 0.017 0.000 0.255 190 L C -2.471 174.376 176.870 -0.039 0.000 1.027 190 L CA -2.658 52.171 54.840 -0.019 0.000 0.834 190 L CB 1.917 43.942 42.059 -0.058 0.000 1.426 190 L HN 0.430 nan 8.230 nan 0.000 0.411 191 P HA 0.137 nan 4.420 nan 0.000 0.269 191 P C 0.846 177.936 177.300 -0.350 0.000 1.209 191 P CA -0.182 62.793 63.100 -0.209 0.000 0.776 191 P CB 0.684 32.303 31.700 -0.134 0.000 0.876 192 L N 1.639 122.521 121.223 -0.568 0.000 2.051 192 L HA -0.297 4.053 4.340 0.017 0.000 0.214 192 L C 1.961 178.473 176.870 -0.598 0.000 1.076 192 L CA 1.949 56.385 54.840 -0.674 0.000 0.758 192 L CB -0.669 41.058 42.059 -0.553 0.000 0.890 192 L HN 0.435 nan 8.230 nan 0.000 0.433 193 E N -0.119 119.941 120.200 -0.235 0.000 2.160 193 E HA -0.231 4.129 4.350 0.017 0.000 0.195 193 E C 1.901 178.465 176.600 -0.059 0.000 0.991 193 E CA 1.210 57.598 56.400 -0.020 0.000 0.810 193 E CB -0.212 29.496 29.700 0.013 0.000 0.742 193 E HN 0.515 nan 8.360 nan 0.000 0.466 194 E N -0.058 120.057 120.200 -0.140 0.000 2.371 194 E HA 0.010 4.370 4.350 0.017 0.000 0.194 194 E C 1.850 178.366 176.600 -0.139 0.000 1.012 194 E CA 0.242 56.582 56.400 -0.100 0.000 0.860 194 E CB 0.050 29.699 29.700 -0.085 0.000 0.811 194 E HN 0.313 nan 8.360 nan 0.000 0.502 195 I N -0.233 120.157 120.570 -0.301 0.000 2.235 195 I HA -0.200 3.981 4.170 0.017 0.000 0.241 195 I C 1.888 177.878 176.117 -0.212 0.000 1.085 195 I CA 0.977 62.078 61.300 -0.332 0.000 1.378 195 I CB -0.328 37.345 38.000 -0.545 0.000 1.076 195 I HN 0.207 nan 8.210 nan 0.000 0.415 196 W N 1.580 122.849 121.300 -0.051 0.000 2.302 196 W HA -0.194 4.479 4.660 0.020 0.000 0.320 196 W C -0.446 176.053 176.519 -0.033 0.000 1.241 196 W CA 0.652 57.963 57.345 -0.057 0.000 1.264 196 W CB -2.339 27.075 29.460 -0.075 0.000 1.154 196 W HN 0.138 nan 8.180 nan 0.000 0.483 197 P HA -0.112 nan 4.420 nan 0.000 0.226 197 P C 1.243 178.584 177.300 0.069 0.000 1.153 197 P CA 1.412 64.577 63.100 0.109 0.000 0.777 197 P CB -0.211 31.537 31.700 0.079 0.000 0.794 198 L N -2.433 118.819 121.223 0.049 0.000 2.477 198 L HA 0.071 4.422 4.340 0.017 0.000 0.220 198 L C 0.693 177.592 176.870 0.048 0.000 1.106 198 L CA 0.072 54.932 54.840 0.034 0.000 0.851 198 L CB -0.359 41.706 42.059 0.009 0.000 0.994 198 L HN -0.097 nan 8.230 nan 0.000 0.462 199 C N 0.812 120.150 119.300 0.063 0.000 2.452 199 C HA 0.125 4.595 4.460 0.017 0.000 0.379 199 C C 1.499 176.528 174.990 0.066 0.000 1.275 199 C CA -0.841 58.224 59.018 0.078 0.000 2.056 199 C CB 0.893 28.688 27.740 0.092 0.000 2.506 199 C HN 0.387 nan 8.230 nan 0.000 0.560 200 D N 0.515 120.970 120.400 0.091 0.000 2.262 200 D HA 0.109 4.759 4.640 0.017 0.000 0.212 200 D C -0.087 176.086 176.300 -0.212 0.000 0.964 200 D CA 1.274 55.270 54.000 -0.007 0.000 0.875 200 D CB 0.277 41.156 40.800 0.132 0.000 0.996 200 D HN 0.501 nan 8.370 nan 0.000 0.497 201 F N 0.202 120.177 119.950 0.041 0.000 2.565 201 F HA 0.490 5.032 4.527 0.025 0.000 0.313 201 F C -0.123 175.704 175.800 0.045 0.000 1.091 201 F CA -0.947 57.077 58.000 0.039 0.000 0.915 201 F CB 2.287 41.298 39.000 0.018 0.000 1.208 201 F HN -0.386 nan 8.300 nan 0.000 0.453 202 I N 1.569 122.263 120.570 0.207 0.000 2.498 202 I HA 0.464 4.644 4.170 0.017 0.000 0.290 202 I C -0.591 175.594 176.117 0.113 0.000 1.032 202 I CA -0.519 60.867 61.300 0.144 0.000 1.073 202 I CB 2.484 40.565 38.000 0.135 0.000 1.251 202 I HN 0.501 nan 8.210 nan 0.000 0.426 203 T N 5.597 120.198 114.554 0.079 0.000 2.893 203 T HA 0.655 5.016 4.350 0.017 0.000 0.293 203 T C -1.073 173.553 174.700 -0.125 0.000 1.027 203 T CA -0.545 61.554 62.100 -0.002 0.000 0.988 203 T CB 1.421 70.357 68.868 0.113 0.000 1.043 203 T HN 0.407 nan 8.240 nan 0.000 0.461 204 V N 3.354 123.058 119.914 -0.350 0.000 2.459 204 V HA 0.693 4.824 4.120 0.017 0.000 0.295 204 V C -0.535 175.137 176.094 -0.703 0.000 1.029 204 V CA -0.538 61.563 62.300 -0.333 0.000 0.874 204 V CB 1.549 33.278 31.823 -0.158 0.000 0.985 204 V HN 1.010 nan 8.190 nan 0.000 0.438 205 H N 3.092 122.161 119.070 -0.002 0.000 2.825 205 H HA 0.313 4.880 4.556 0.018 0.000 0.226 205 H C 0.299 175.620 175.328 -0.012 0.000 1.414 205 H CA 0.305 56.344 56.048 -0.015 0.000 1.198 205 H CB 0.972 30.720 29.762 -0.023 0.000 2.013 205 H HN 0.949 nan 8.280 nan 0.000 0.530 206 T N -0.951 113.622 114.554 0.032 0.000 2.952 206 T HA 0.502 4.863 4.350 0.017 0.000 0.286 206 T C -2.392 172.320 174.700 0.020 0.000 1.024 206 T CA -1.978 60.140 62.100 0.029 0.000 1.029 206 T CB 2.592 71.477 68.868 0.027 0.000 1.094 206 T HN -0.023 nan 8.240 nan 0.000 0.515 207 P HA 0.242 nan 4.420 nan 0.000 0.273 207 P C -0.775 176.534 177.300 0.016 0.000 1.250 207 P CA -0.707 62.404 63.100 0.019 0.000 0.793 207 P CB 0.369 32.081 31.700 0.020 0.000 1.011 208 L N 1.663 122.896 121.223 0.017 0.000 2.261 208 L HA 0.356 4.706 4.340 0.017 0.000 0.289 208 L C -0.654 176.228 176.870 0.021 0.000 1.059 208 L CA 0.215 55.065 54.840 0.016 0.000 0.816 208 L CB -0.802 41.267 42.059 0.016 0.000 1.191 208 L HN 0.235 nan 8.230 nan 0.000 0.431 209 L N 5.647 126.884 121.223 0.023 0.000 2.403 209 L HA 0.544 4.894 4.340 0.017 0.000 0.253 209 L C -1.722 175.163 176.870 0.025 0.000 1.045 209 L CA -1.714 53.141 54.840 0.024 0.000 0.845 209 L CB 1.667 43.741 42.059 0.026 0.000 1.447 209 L HN 0.228 nan 8.230 nan 0.000 0.411 210 P HA -0.201 nan 4.420 nan 0.000 0.216 210 P C 1.548 178.866 177.300 0.030 0.000 1.153 210 P CA 1.642 64.757 63.100 0.025 0.000 0.858 210 P CB 0.161 31.874 31.700 0.023 0.000 0.789 211 S N -1.489 114.233 115.700 0.036 0.000 2.447 211 S HA -0.099 4.382 4.470 0.017 0.000 0.233 211 S C 1.654 176.288 174.600 0.056 0.000 1.006 211 S CA 1.734 59.963 58.200 0.048 0.000 0.957 211 S CB -1.505 61.729 63.200 0.057 0.000 0.773 211 S HN 0.311 nan 8.310 nan 0.000 0.507 212 T N -2.577 112.004 114.554 0.046 0.000 3.044 212 T HA 0.248 4.608 4.350 0.017 0.000 0.260 212 T C 0.373 175.092 174.700 0.031 0.000 1.019 212 T CA -0.178 61.949 62.100 0.045 0.000 0.921 212 T CB -0.157 68.735 68.868 0.040 0.000 1.053 212 T HN 0.186 nan 8.240 nan 0.000 0.533 213 T N 2.709 117.279 114.554 0.025 0.000 2.752 213 T HA 0.483 4.843 4.350 0.017 0.000 0.295 213 T C 1.264 175.973 174.700 0.015 0.000 0.923 213 T CA 0.577 62.688 62.100 0.018 0.000 1.112 213 T CB 0.238 69.117 68.868 0.019 0.000 0.884 213 T HN 0.774 nan 8.240 nan 0.000 0.525 214 G N 2.892 111.697 108.800 0.009 0.000 2.198 214 G HA2 -0.239 3.731 3.960 0.017 0.000 0.257 214 G HA3 -0.239 3.731 3.960 0.017 0.000 0.257 214 G C 0.805 175.698 174.900 -0.011 0.000 1.042 214 G CA 0.216 45.316 45.100 -0.001 0.000 0.791 214 G HN 0.681 nan 8.290 nan 0.000 0.502 215 L N -0.971 120.258 121.223 0.010 0.000 2.042 215 L HA 0.210 4.560 4.340 0.017 0.000 0.210 215 L C 1.418 178.285 176.870 -0.006 0.000 1.076 215 L CA 1.734 56.604 54.840 0.049 0.000 0.749 215 L CB -0.222 41.891 42.059 0.091 0.000 0.893 215 L HN 0.342 nan 8.230 nan 0.000 0.432 216 L N 0.448 121.613 121.223 -0.097 0.000 2.275 216 L HA 0.353 4.704 4.340 0.017 0.000 0.288 216 L C -0.172 176.556 176.870 -0.237 0.000 1.046 216 L CA 0.088 54.715 54.840 -0.355 0.000 0.805 216 L CB 0.964 42.752 42.059 -0.453 0.000 1.193 216 L HN 0.460 nan 8.230 nan 0.000 0.426 217 N N -0.628 117.901 118.700 -0.285 0.000 3.243 217 N HA 0.288 5.038 4.740 0.017 0.000 0.280 217 N C 0.018 175.543 175.510 0.025 0.000 1.545 217 N CA -0.769 52.248 53.050 -0.055 0.000 0.854 217 N CB 0.439 38.880 38.487 -0.075 0.000 1.612 217 N HN 0.234 nan 8.380 nan 0.000 0.577 218 D N -0.472 119.959 120.400 0.052 0.000 2.149 218 D HA -0.123 4.527 4.640 0.017 0.000 0.198 218 D C 0.664 176.957 176.300 -0.011 0.000 0.990 218 D CA 1.483 55.518 54.000 0.059 0.000 0.839 218 D CB -0.318 40.487 40.800 0.008 0.000 0.948 218 D HN 0.561 nan 8.370 nan 0.000 0.460 219 N N -0.266 118.382 118.700 -0.088 0.000 2.216 219 N HA -0.116 4.634 4.740 0.017 0.000 0.183 219 N C 1.933 177.278 175.510 -0.276 0.000 1.017 219 N CA 1.690 54.657 53.050 -0.138 0.000 0.861 219 N CB -0.082 38.333 38.487 -0.119 0.000 0.986 219 N HN 0.213 nan 8.380 nan 0.000 0.428 220 T N -1.607 112.654 114.554 -0.489 0.000 2.942 220 T HA -0.006 4.355 4.350 0.017 0.000 0.265 220 T C 1.597 175.812 174.700 -0.809 0.000 1.062 220 T CA 0.576 62.058 62.100 -1.030 0.000 1.139 220 T CB -0.555 67.276 68.868 -1.728 0.000 0.883 220 T HN 0.004 nan 8.240 nan 0.000 0.468 221 F N 2.516 122.203 119.950 -0.438 0.000 2.161 221 F HA 0.176 4.726 4.527 0.038 0.000 0.300 221 F C 2.851 178.535 175.800 -0.193 0.000 1.089 221 F CA 0.649 58.489 58.000 -0.267 0.000 1.282 221 F CB -0.827 38.060 39.000 -0.188 0.000 1.010 221 F HN 0.297 nan 8.300 nan 0.000 0.485 222 A N -0.986 121.826 122.820 -0.013 0.000 2.119 222 A HA -0.142 4.188 4.320 0.017 0.000 0.217 222 A C 1.994 179.556 177.584 -0.037 0.000 1.153 222 A CA 1.036 53.060 52.037 -0.021 0.000 0.692 222 A CB -0.538 18.442 19.000 -0.032 0.000 0.799 222 A HN 0.467 nan 8.150 nan 0.000 0.458 223 Q N -1.369 118.373 119.800 -0.096 0.000 2.424 223 Q HA 0.080 4.430 4.340 0.017 0.000 0.204 223 Q C 0.204 176.238 176.000 0.057 0.000 0.933 223 Q CA -0.204 55.581 55.803 -0.029 0.000 0.929 223 Q CB 0.058 28.758 28.738 -0.064 0.000 1.037 223 Q HN 0.662 nan 8.270 nan 0.000 0.511 224 C N 1.659 120.977 119.300 0.030 0.000 2.500 224 C HA 0.202 4.672 4.460 0.017 0.000 0.367 224 C C 0.690 175.724 174.990 0.074 0.000 1.283 224 C CA -0.721 58.355 59.018 0.097 0.000 2.456 224 C CB 0.412 28.205 27.740 0.088 0.000 2.457 224 C HN 0.314 nan 8.230 nan 0.000 0.632 225 K N 1.032 121.474 120.400 0.070 0.000 2.436 225 K HA 0.082 4.412 4.320 0.017 0.000 0.275 225 K C 0.152 176.769 176.600 0.028 0.000 0.999 225 K CA 0.195 56.506 56.287 0.040 0.000 0.980 225 K CB 0.371 32.887 32.500 0.027 0.000 0.919 225 K HN 0.521 nan 8.250 nan 0.000 0.484 226 K N 1.478 121.887 120.400 0.014 0.000 2.453 226 K HA 0.021 4.352 4.320 0.017 0.000 0.280 226 K C 0.689 177.281 176.600 -0.014 0.000 1.045 226 K CA 1.032 57.319 56.287 0.001 0.000 1.059 226 K CB -0.669 31.829 32.500 -0.003 0.000 0.901 226 K HN 0.926 nan 8.250 nan 0.000 0.475 227 G N 1.969 110.754 108.800 -0.024 0.000 2.134 227 G HA2 -0.225 3.746 3.960 0.017 0.000 0.209 227 G HA3 -0.225 3.746 3.960 0.017 0.000 0.209 227 G C 0.152 174.999 174.900 -0.087 0.000 0.993 227 G CA -0.127 44.943 45.100 -0.050 0.000 0.669 227 G HN 1.140 nan 8.290 nan 0.000 0.519 228 V N 0.532 120.415 119.914 -0.051 0.000 2.872 228 V HA 0.556 4.687 4.120 0.017 0.000 0.307 228 V C 0.860 176.882 176.094 -0.120 0.000 1.072 228 V CA 0.163 62.414 62.300 -0.081 0.000 1.148 228 V CB 0.599 32.442 31.823 0.033 0.000 0.954 228 V HN 0.420 nan 8.190 nan 0.000 0.490 229 R N 4.129 124.471 120.500 -0.263 0.000 2.514 229 R HA 0.724 5.074 4.340 0.017 0.000 0.301 229 R C -1.461 174.828 176.300 -0.018 0.000 0.962 229 R CA -0.687 55.292 56.100 -0.202 0.000 0.882 229 R CB 2.143 32.188 30.300 -0.425 0.000 1.143 229 R HN 0.556 nan 8.270 nan 0.000 0.452 230 V N 3.306 123.259 119.914 0.066 0.000 2.604 230 V HA 0.431 4.562 4.120 0.017 0.000 0.305 230 V C -0.521 175.621 176.094 0.080 0.000 1.043 230 V CA -0.810 61.550 62.300 0.101 0.000 0.888 230 V CB 2.270 34.180 31.823 0.144 0.000 0.995 230 V HN 0.445 nan 8.190 nan 0.000 0.429 231 V N 3.558 123.508 119.914 0.060 0.000 2.495 231 V HA 0.546 4.677 4.120 0.017 0.000 0.298 231 V C -0.405 175.647 176.094 -0.070 0.000 1.031 231 V CA -0.632 61.674 62.300 0.010 0.000 0.871 231 V CB 1.917 33.761 31.823 0.037 0.000 0.988 231 V HN 0.850 nan 8.190 nan 0.000 0.432 232 N N 2.930 121.565 118.700 -0.108 0.000 2.623 232 N HA 0.318 5.068 4.740 0.017 0.000 0.256 232 N C -0.527 174.862 175.510 -0.201 0.000 1.045 232 N CA -0.328 52.617 53.050 -0.174 0.000 0.863 232 N CB 1.299 39.683 38.487 -0.172 0.000 1.182 232 N HN 0.656 nan 8.380 nan 0.000 0.523 233 C N 2.468 121.661 119.300 -0.179 0.000 2.548 233 C HA 0.633 5.104 4.460 0.017 0.000 0.297 233 C C 1.513 176.425 174.990 -0.130 0.000 1.422 233 C CA -0.133 58.801 59.018 -0.140 0.000 1.785 233 C CB -1.643 26.079 27.740 -0.030 0.000 2.593 233 C HN 0.769 nan 8.230 nan 0.000 0.545 234 A N 0.886 123.603 122.820 -0.171 0.000 2.417 234 A HA 0.591 4.922 4.320 0.017 0.000 0.224 234 A C 0.514 178.021 177.584 -0.127 0.000 2.273 234 A CA 0.435 52.406 52.037 -0.110 0.000 1.018 234 A CB 0.355 19.286 19.000 -0.115 0.000 1.400 234 A HN 0.358 nan 8.150 nan 0.000 0.580 235 R N -0.714 119.715 120.500 -0.120 0.000 2.651 235 R HA 0.461 4.812 4.340 0.017 0.000 0.278 235 R C -0.349 175.889 176.300 -0.104 0.000 1.010 235 R CA -0.125 55.918 56.100 -0.095 0.000 0.896 235 R CB 1.211 31.494 30.300 -0.029 0.000 1.211 235 R HN 0.571 nan 8.270 nan 0.000 0.456 236 G N -0.462 108.283 108.800 -0.091 0.000 2.398 236 G HA2 0.367 4.338 3.960 0.017 0.000 0.246 236 G HA3 0.367 4.338 3.960 0.017 0.000 0.246 236 G C 0.883 175.772 174.900 -0.018 0.000 1.289 236 G CA 0.796 45.854 45.100 -0.070 0.000 0.869 236 G HN 0.760 nan 8.290 nan 0.000 0.543 237 G N 1.422 110.213 108.800 -0.015 0.000 2.213 237 G HA2 -0.293 3.677 3.960 0.017 0.000 0.226 237 G HA3 -0.293 3.677 3.960 0.017 0.000 0.226 237 G C 1.320 176.218 174.900 -0.003 0.000 0.992 237 G CA 0.424 45.527 45.100 0.005 0.000 0.632 237 G HN 0.636 nan 8.290 nan 0.000 0.511 238 I N 0.684 121.242 120.570 -0.021 0.000 2.252 238 I HA 0.007 4.187 4.170 0.017 0.000 0.245 238 I C 1.162 177.271 176.117 -0.014 0.000 1.102 238 I CA 1.043 62.334 61.300 -0.016 0.000 1.385 238 I CB -0.085 37.896 38.000 -0.032 0.000 1.064 238 I HN 0.071 nan 8.210 nan 0.000 0.414 239 V N 2.439 122.341 119.914 -0.020 0.000 2.385 239 V HA 0.049 4.180 4.120 0.017 0.000 0.269 239 V C 0.184 176.298 176.094 0.033 0.000 1.043 239 V CA -0.692 61.611 62.300 0.005 0.000 0.906 239 V CB 0.916 32.754 31.823 0.025 0.000 0.995 239 V HN 0.201 nan 8.190 nan 0.000 0.467 240 D N 4.192 124.621 120.400 0.047 0.000 2.472 240 D HA -0.030 4.621 4.640 0.017 0.000 0.248 240 D C 1.029 177.371 176.300 0.070 0.000 1.174 240 D CA 0.297 54.329 54.000 0.053 0.000 0.883 240 D CB 0.990 41.819 40.800 0.049 0.000 1.149 240 D HN 0.681 nan 8.370 nan 0.000 0.488 241 E N 2.402 122.631 120.200 0.050 0.000 2.072 241 E HA -0.111 4.250 4.350 0.017 0.000 0.191 241 E C 1.971 178.583 176.600 0.021 0.000 0.985 241 E CA 0.817 57.245 56.400 0.047 0.000 0.801 241 E CB -0.031 29.710 29.700 0.068 0.000 0.750 241 E HN 0.706 nan 8.360 nan 0.000 0.452 242 G N 1.408 110.217 108.800 0.016 0.000 2.446 242 G HA2 -0.293 3.678 3.960 0.017 0.000 0.217 242 G HA3 -0.293 3.678 3.960 0.017 0.000 0.217 242 G C 1.709 176.590 174.900 -0.032 0.000 1.168 242 G CA 0.965 46.061 45.100 -0.006 0.000 0.771 242 G HN 0.346 nan 8.290 nan 0.000 0.551 243 A N 0.349 123.167 122.820 -0.003 0.000 1.902 243 A HA 0.051 4.382 4.320 0.017 0.000 0.217 243 A C 2.363 179.833 177.584 -0.189 0.000 1.181 243 A CA 1.737 53.766 52.037 -0.013 0.000 0.623 243 A CB -0.447 18.635 19.000 0.136 0.000 0.818 243 A HN 0.466 nan 8.150 nan 0.000 0.443 244 L N -0.781 120.374 121.223 -0.113 0.000 2.046 244 L HA -0.100 4.250 4.340 0.017 0.000 0.208 244 L C 2.235 178.902 176.870 -0.339 0.000 1.077 244 L CA 2.030 56.688 54.840 -0.302 0.000 0.747 244 L CB -0.637 41.405 42.059 -0.028 0.000 0.896 244 L HN 0.348 nan 8.230 nan 0.000 0.432 245 L N -0.295 120.812 121.223 -0.194 0.000 2.017 245 L HA -0.190 4.161 4.340 0.017 0.000 0.208 245 L C 2.696 179.444 176.870 -0.203 0.000 1.073 245 L CA 1.726 56.458 54.840 -0.180 0.000 0.745 245 L CB -0.616 41.395 42.059 -0.080 0.000 0.894 245 L HN 0.241 nan 8.230 nan 0.000 0.432 246 R N -0.643 119.745 120.500 -0.187 0.000 2.091 246 R HA -0.141 4.210 4.340 0.017 0.000 0.238 246 R C 2.231 178.383 176.300 -0.247 0.000 1.136 246 R CA 1.328 57.325 56.100 -0.172 0.000 0.959 246 R CB -0.675 29.546 30.300 -0.132 0.000 0.856 246 R HN 0.546 nan 8.270 nan 0.000 0.437 247 A N 1.138 123.702 122.820 -0.427 0.000 1.902 247 A HA -0.117 4.213 4.320 0.017 0.000 0.217 247 A C 2.177 179.533 177.584 -0.380 0.000 1.181 247 A CA 1.098 52.817 52.037 -0.530 0.000 0.623 247 A CB -0.468 17.818 19.000 -1.190 0.000 0.818 247 A HN 0.169 nan 8.150 nan 0.000 0.443 248 L N -0.910 120.073 121.223 -0.400 0.000 2.083 248 L HA -0.249 4.102 4.340 0.017 0.000 0.209 248 L C 2.840 179.597 176.870 -0.188 0.000 1.083 248 L CA 1.580 56.195 54.840 -0.374 0.000 0.752 248 L CB -0.508 41.135 42.059 -0.694 0.000 0.899 248 L HN 0.463 nan 8.230 nan 0.000 0.433 249 Q N -0.658 119.062 119.800 -0.132 0.000 2.167 249 Q HA -0.151 4.199 4.340 0.017 0.000 0.202 249 Q C 2.346 178.333 176.000 -0.022 0.000 0.970 249 Q CA 1.722 57.524 55.803 -0.001 0.000 0.855 249 Q CB -0.014 28.716 28.738 -0.012 0.000 0.911 249 Q HN 0.599 nan 8.270 nan 0.000 0.438 250 S N -1.800 113.857 115.700 -0.071 0.000 2.503 250 S HA 0.187 4.668 4.470 0.017 0.000 0.217 250 S C 1.474 176.043 174.600 -0.051 0.000 0.999 250 S CA 0.476 58.641 58.200 -0.058 0.000 0.914 250 S CB 0.718 63.874 63.200 -0.074 0.000 0.782 250 S HN 0.485 nan 8.310 nan 0.000 0.520 251 G N 0.993 109.754 108.800 -0.065 0.000 2.175 251 G HA2 -0.351 3.620 3.960 0.017 0.000 0.244 251 G HA3 -0.351 3.620 3.960 0.017 0.000 0.244 251 G C 0.720 175.581 174.900 -0.064 0.000 0.982 251 G CA 0.583 45.652 45.100 -0.052 0.000 0.641 251 G HN 0.533 nan 8.290 nan 0.000 0.527 252 Q N 0.057 119.805 119.800 -0.086 0.000 2.135 252 Q HA 0.039 4.389 4.340 0.017 0.000 0.204 252 Q C 1.578 177.544 176.000 -0.057 0.000 0.981 252 Q CA 1.835 57.599 55.803 -0.065 0.000 0.856 252 Q CB -0.237 28.455 28.738 -0.077 0.000 0.902 252 Q HN 0.957 nan 8.270 nan 0.000 0.425 253 C N -0.188 119.031 119.300 -0.136 0.000 2.281 253 C HA 0.787 5.258 4.460 0.017 0.000 0.325 253 C C 1.387 176.317 174.990 -0.100 0.000 1.282 253 C CA -0.320 58.634 59.018 -0.106 0.000 1.640 253 C CB 0.342 27.957 27.740 -0.207 0.000 2.288 253 C HN 0.551 nan 8.230 nan 0.000 0.507 254 A N 4.168 126.946 122.820 -0.070 0.000 2.067 254 A HA 0.528 4.859 4.320 0.017 0.000 0.217 254 A C 1.083 178.650 177.584 -0.029 0.000 1.156 254 A CA 1.034 53.042 52.037 -0.049 0.000 0.683 254 A CB -0.363 18.600 19.000 -0.060 0.000 0.808 254 A HN 1.648 nan 8.150 nan 0.000 0.455 255 G N -3.124 105.649 108.800 -0.043 0.000 2.387 255 G HA2 0.644 4.615 3.960 0.017 0.000 0.294 255 G HA3 0.644 4.615 3.960 0.017 0.000 0.294 255 G C -1.247 173.650 174.900 -0.006 0.000 1.509 255 G CA 0.090 45.182 45.100 -0.013 0.000 0.806 255 G HN 1.160 nan 8.290 nan 0.000 0.546 256 A N -0.860 121.967 122.820 0.011 0.000 2.539 256 A HA 1.043 5.373 4.320 0.017 0.000 0.296 256 A C -0.408 177.199 177.584 0.038 0.000 1.073 256 A CA 0.026 52.078 52.037 0.026 0.000 0.700 256 A CB 1.714 20.718 19.000 0.007 0.000 1.296 256 A HN 2.460 nan 8.150 nan 0.000 0.405 257 A N 1.350 124.190 122.820 0.033 0.000 2.319 257 A HA 0.731 5.061 4.320 0.017 0.000 0.310 257 A C -1.153 176.413 177.584 -0.031 0.000 1.152 257 A CA -0.294 51.756 52.037 0.023 0.000 0.783 257 A CB 0.482 19.502 19.000 0.033 0.000 1.184 257 A HN 0.845 nan 8.150 nan 0.000 0.474 258 L N 2.359 123.552 121.223 -0.050 0.000 2.372 258 L HA 0.362 4.712 4.340 0.017 0.000 0.274 258 L C 0.085 176.807 176.870 -0.247 0.000 0.988 258 L CA -0.430 54.275 54.840 -0.224 0.000 0.833 258 L CB 2.062 43.934 42.059 -0.312 0.000 1.236 258 L HN 0.874 nan 8.230 nan 0.000 0.410 259 D N 1.701 121.925 120.400 -0.294 0.000 2.367 259 D HA 0.101 4.752 4.640 0.017 0.000 0.207 259 D C -0.070 176.018 176.300 -0.352 0.000 1.034 259 D CA 0.438 54.319 54.000 -0.198 0.000 0.861 259 D CB 0.765 41.475 40.800 -0.150 0.000 0.943 259 D HN 0.225 nan 8.370 nan 0.000 0.515 260 V N -2.445 117.015 119.914 -0.757 0.000 3.012 260 V HA 0.705 4.836 4.120 0.017 0.000 0.307 260 V C -1.126 174.383 176.094 -0.975 0.000 1.166 260 V CA -1.051 60.870 62.300 -0.631 0.000 0.974 260 V CB 1.569 33.115 31.823 -0.460 0.000 1.040 260 V HN -0.124 nan 8.190 nan 0.000 0.428 261 F N 0.480 120.420 119.950 -0.017 0.000 2.613 261 F HA 0.640 5.174 4.527 0.013 0.000 0.310 261 F C 1.500 177.310 175.800 0.016 0.000 1.085 261 F CA -0.208 57.795 58.000 0.005 0.000 0.945 261 F CB 2.336 41.346 39.000 0.017 0.000 1.298 261 F HN 0.758 nan 8.300 nan 0.000 0.455 262 T N -2.970 111.699 114.554 0.191 0.000 2.881 262 T HA -0.107 4.253 4.350 0.017 0.000 0.270 262 T C 0.375 175.146 174.700 0.117 0.000 1.068 262 T CA 1.307 63.477 62.100 0.116 0.000 1.131 262 T CB -0.086 68.832 68.868 0.085 0.000 0.871 262 T HN 0.605 nan 8.240 nan 0.000 0.479 263 E N 0.409 120.693 120.200 0.141 0.000 2.234 263 E HA 0.366 4.727 4.350 0.017 0.000 0.266 263 E C -1.549 175.119 176.600 0.113 0.000 0.877 263 E CA -0.632 55.827 56.400 0.098 0.000 0.758 263 E CB 1.451 31.183 29.700 0.053 0.000 1.170 263 E HN 0.435 nan 8.360 nan 0.000 0.415 264 E N 4.637 124.900 120.200 0.104 0.000 2.216 264 E HA 0.309 4.670 4.350 0.017 0.000 0.260 264 E C -2.230 174.401 176.600 0.051 0.000 0.880 264 E CA -1.934 54.530 56.400 0.108 0.000 0.765 264 E CB 1.623 31.444 29.700 0.202 0.000 1.174 264 E HN 0.446 nan 8.360 nan 0.000 0.417 265 P HA 0.200 nan 4.420 nan 0.000 0.271 265 P C -2.628 174.620 177.300 -0.087 0.000 1.218 265 P CA -1.439 61.630 63.100 -0.051 0.000 0.780 265 P CB -0.106 31.561 31.700 -0.056 0.000 0.901 266 P HA 0.187 nan 4.420 nan 0.000 0.281 266 P C 0.544 177.771 177.300 -0.122 0.000 1.252 266 P CA -0.244 62.753 63.100 -0.172 0.000 0.778 266 P CB 1.310 32.797 31.700 -0.356 0.000 0.895 267 R N 2.466 122.930 120.500 -0.061 0.000 2.119 267 R HA -0.017 4.333 4.340 0.017 0.000 0.222 267 R C 0.419 176.694 176.300 -0.041 0.000 1.088 267 R CA 0.594 56.667 56.100 -0.044 0.000 0.984 267 R CB 0.062 30.349 30.300 -0.021 0.000 0.884 267 R HN 0.501 nan 8.270 nan 0.000 0.447 268 D N 0.823 121.202 120.400 -0.034 0.000 2.348 268 D HA 0.008 4.659 4.640 0.017 0.000 0.253 268 D C 0.139 176.417 176.300 -0.037 0.000 1.161 268 D CA -0.004 53.984 54.000 -0.021 0.000 0.876 268 D CB 0.902 41.703 40.800 0.001 0.000 1.160 268 D HN 0.065 nan 8.370 nan 0.000 0.459 269 R N 2.891 123.374 120.500 -0.028 0.000 2.397 269 R HA 0.165 4.516 4.340 0.017 0.000 0.241 269 R C 1.371 177.672 176.300 0.000 0.000 0.914 269 R CA -0.035 56.045 56.100 -0.033 0.000 1.071 269 R CB -0.133 30.148 30.300 -0.032 0.000 1.116 269 R HN 0.422 nan 8.270 nan 0.000 0.524 270 A N 1.442 124.271 122.820 0.015 0.000 1.877 270 A HA -0.104 4.226 4.320 0.017 0.000 0.216 270 A C 2.156 179.784 177.584 0.073 0.000 1.186 270 A CA 1.108 53.168 52.037 0.039 0.000 0.620 270 A CB -0.423 18.597 19.000 0.032 0.000 0.822 270 A HN 0.181 nan 8.150 nan 0.000 0.443 271 L N -0.707 120.557 121.223 0.068 0.000 2.027 271 L HA -0.146 4.204 4.340 0.017 0.000 0.206 271 L C 2.547 179.490 176.870 0.122 0.000 1.074 271 L CA 1.114 56.009 54.840 0.092 0.000 0.745 271 L CB -0.522 41.605 42.059 0.113 0.000 0.898 271 L HN 0.242 nan 8.230 nan 0.000 0.433 272 V N -0.222 119.746 119.914 0.091 0.000 2.392 272 V HA -0.298 3.833 4.120 0.017 0.000 0.249 272 V C 1.801 177.938 176.094 0.072 0.000 1.059 272 V CA 1.842 64.188 62.300 0.076 0.000 1.051 272 V CB -0.547 31.264 31.823 -0.019 0.000 0.658 272 V HN 0.445 nan 8.190 nan 0.000 0.455 273 D N -2.032 118.405 120.400 0.061 0.000 2.347 273 D HA -0.036 4.615 4.640 0.017 0.000 0.215 273 D C 1.093 177.430 176.300 0.062 0.000 0.976 273 D CA 0.362 54.389 54.000 0.045 0.000 0.884 273 D CB -0.299 40.514 40.800 0.021 0.000 0.915 273 D HN 0.449 nan 8.370 nan 0.000 0.526 274 H N 1.421 120.500 119.070 0.014 0.000 2.764 274 H HA -0.011 4.523 4.556 -0.036 0.000 0.341 274 H C 1.104 176.443 175.328 0.020 0.000 1.072 274 H CA 0.507 56.561 56.048 0.010 0.000 1.444 274 H CB 1.053 30.817 29.762 0.004 0.000 1.458 274 H HN 0.151 nan 8.280 nan 0.000 0.572 275 E N 2.825 122.925 120.200 -0.167 0.000 2.204 275 E HA -0.157 4.203 4.350 0.017 0.000 0.194 275 E C 0.439 177.119 176.600 0.133 0.000 0.989 275 E CA 1.064 57.456 56.400 -0.013 0.000 0.824 275 E CB 0.153 29.806 29.700 -0.077 0.000 0.756 275 E HN 0.433 nan 8.360 nan 0.000 0.477 276 N N 0.663 119.562 118.700 0.332 0.000 2.314 276 N HA 0.090 4.841 4.740 0.017 0.000 0.200 276 N C -0.972 174.641 175.510 0.171 0.000 1.135 276 N CA 0.134 53.336 53.050 0.253 0.000 0.835 276 N CB 1.103 39.739 38.487 0.248 0.000 0.989 276 N HN 0.014 nan 8.380 nan 0.000 0.478 277 V N 2.638 122.662 119.914 0.184 0.000 2.417 277 V HA 0.440 4.571 4.120 0.017 0.000 0.291 277 V C 0.301 176.459 176.094 0.107 0.000 1.024 277 V CA -1.032 61.337 62.300 0.115 0.000 0.861 277 V CB 1.795 33.687 31.823 0.115 0.000 0.985 277 V HN 0.066 nan 8.190 nan 0.000 0.436 278 I N 2.873 123.495 120.570 0.087 0.000 2.525 278 I HA 0.988 5.169 4.170 0.017 0.000 0.301 278 I C -0.090 176.084 176.117 0.095 0.000 0.992 278 I CA -0.213 61.135 61.300 0.079 0.000 1.162 278 I CB 2.240 40.275 38.000 0.058 0.000 1.332 278 I HN 0.672 nan 8.210 nan 0.000 0.458 279 S N 4.198 119.962 115.700 0.107 0.000 2.570 279 S HA 0.810 5.290 4.470 0.017 0.000 0.270 279 S C -0.683 174.002 174.600 0.142 0.000 1.149 279 S CA -0.612 57.688 58.200 0.166 0.000 0.837 279 S CB 1.308 64.676 63.200 0.280 0.000 1.124 279 S HN 1.337 nan 8.310 nan 0.000 0.465 280 C N -0.793 118.614 119.300 0.179 0.000 3.173 280 C HA 0.860 5.330 4.460 0.017 0.000 0.310 280 C C -2.896 172.228 174.990 0.223 0.000 1.306 280 C CA -1.792 57.316 59.018 0.150 0.000 1.426 280 C CB 1.440 29.238 27.740 0.097 0.000 1.800 280 C HN 0.737 nan 8.230 nan 0.000 0.470 281 P HA 0.158 nan 4.420 nan 0.000 0.220 281 P C -0.001 177.450 177.300 0.252 0.000 1.806 281 P CA 0.982 64.201 63.100 0.199 0.000 0.976 281 P CB -1.273 30.492 31.700 0.109 0.000 1.952 282 H N 0.855 120.010 119.070 0.143 0.000 2.680 282 H HA -0.127 4.440 4.556 0.018 0.000 0.328 282 H C -0.305 175.056 175.328 0.056 0.000 1.139 282 H CA -0.360 55.741 56.048 0.088 0.000 1.124 282 H CB -1.107 28.712 29.762 0.095 0.000 1.584 282 H HN 0.276 nan 8.280 nan 0.000 0.410 283 L N 1.142 122.492 121.223 0.212 0.000 2.667 283 L HA 0.192 4.542 4.340 0.017 0.000 0.232 283 L C 2.511 179.452 176.870 0.117 0.000 1.138 283 L CA 0.539 55.460 54.840 0.135 0.000 0.921 283 L CB 0.229 42.341 42.059 0.088 0.000 1.180 283 L HN 0.618 nan 8.230 nan 0.000 0.487 284 G N 0.650 109.535 108.800 0.142 0.000 2.475 284 G HA2 -0.268 3.703 3.960 0.017 0.000 0.220 284 G HA3 -0.268 3.703 3.960 0.017 0.000 0.220 284 G C 1.360 176.308 174.900 0.081 0.000 1.125 284 G CA 0.950 46.104 45.100 0.090 0.000 0.755 284 G HN 0.468 nan 8.290 nan 0.000 0.565 285 A N -0.331 122.548 122.820 0.099 0.000 2.430 285 A HA 0.556 4.887 4.320 0.017 0.000 0.243 285 A C 1.268 178.873 177.584 0.035 0.000 1.254 285 A CA 0.121 52.192 52.037 0.057 0.000 0.914 285 A CB 0.405 19.436 19.000 0.052 0.000 0.998 285 A HN 0.093 nan 8.150 nan 0.000 0.515 286 S N 1.968 117.693 115.700 0.042 0.000 3.965 286 S HA 0.333 4.814 4.470 0.017 0.000 0.195 286 S C 0.249 174.861 174.600 0.020 0.000 1.449 286 S CA 0.205 58.422 58.200 0.028 0.000 0.965 286 S CB -0.477 62.745 63.200 0.037 0.000 1.459 286 S HN 0.693 nan 8.310 nan 0.000 0.476 287 T N -1.523 113.039 114.554 0.014 0.000 2.916 287 T HA 0.480 4.840 4.350 0.017 0.000 0.292 287 T C 0.895 175.597 174.700 0.003 0.000 1.055 287 T CA -0.998 61.107 62.100 0.009 0.000 1.009 287 T CB 1.276 70.148 68.868 0.008 0.000 1.118 287 T HN -0.093 nan 8.240 nan 0.000 0.497 288 K N 1.241 121.641 120.400 0.001 0.000 2.063 288 K HA -0.092 4.239 4.320 0.017 0.000 0.208 288 K C 1.884 178.482 176.600 -0.004 0.000 1.048 288 K CA 1.635 57.920 56.287 -0.002 0.000 0.928 288 K CB -0.457 32.042 32.500 -0.002 0.000 0.713 288 K HN 0.751 nan 8.250 nan 0.000 0.442 289 E N 0.697 120.896 120.200 -0.003 0.000 2.047 289 E HA -0.080 4.280 4.350 0.017 0.000 0.191 289 E C 2.034 178.631 176.600 -0.005 0.000 0.987 289 E CA 1.347 57.745 56.400 -0.004 0.000 0.799 289 E CB -0.349 29.349 29.700 -0.004 0.000 0.752 289 E HN 0.314 nan 8.360 nan 0.000 0.449 290 A N 1.028 123.846 122.820 -0.003 0.000 1.883 290 A HA -0.251 4.079 4.320 0.017 0.000 0.217 290 A C 2.088 179.669 177.584 -0.005 0.000 1.186 290 A CA 1.475 53.511 52.037 -0.002 0.000 0.624 290 A CB -0.474 18.529 19.000 0.004 0.000 0.822 290 A HN 0.110 nan 8.150 nan 0.000 0.444 291 Q N -0.317 119.479 119.800 -0.006 0.000 2.124 291 Q HA -0.127 4.224 4.340 0.017 0.000 0.202 291 Q C 2.452 178.443 176.000 -0.016 0.000 0.977 291 Q CA 1.583 57.379 55.803 -0.012 0.000 0.850 291 Q CB -0.835 27.895 28.738 -0.012 0.000 0.901 291 Q HN 0.666 nan 8.270 nan 0.000 0.429 292 S N 0.532 116.224 115.700 -0.013 0.000 2.353 292 S HA -0.156 4.324 4.470 0.017 0.000 0.222 292 S C 1.930 176.521 174.600 -0.015 0.000 1.035 292 S CA 1.027 59.218 58.200 -0.015 0.000 1.025 292 S CB 0.053 63.246 63.200 -0.012 0.000 0.902 292 S HN 0.314 nan 8.310 nan 0.000 0.440 293 R N -0.224 120.268 120.500 -0.012 0.000 2.081 293 R HA -0.076 4.275 4.340 0.017 0.000 0.235 293 R C 2.639 178.931 176.300 -0.012 0.000 1.131 293 R CA 1.679 57.773 56.100 -0.011 0.000 0.960 293 R CB -1.007 29.287 30.300 -0.009 0.000 0.856 293 R HN 0.479 nan 8.270 nan 0.000 0.436 294 C N -0.422 118.870 119.300 -0.013 0.000 2.429 294 C HA -0.041 4.430 4.460 0.017 0.000 0.277 294 C C 2.776 177.750 174.990 -0.027 0.000 1.262 294 C CA 0.909 59.918 59.018 -0.015 0.000 1.733 294 C CB -1.319 26.412 27.740 -0.014 0.000 2.010 294 C HN 0.708 nan 8.230 nan 0.000 0.483 295 G N 0.051 108.831 108.800 -0.034 0.000 2.421 295 G HA2 -0.268 3.703 3.960 0.017 0.000 0.216 295 G HA3 -0.268 3.703 3.960 0.017 0.000 0.216 295 G C 1.497 176.367 174.900 -0.050 0.000 1.171 295 G CA 1.123 46.194 45.100 -0.050 0.000 0.775 295 G HN 0.707 nan 8.290 nan 0.000 0.543 296 E N 0.350 120.531 120.200 -0.032 0.000 2.038 296 E HA -0.199 4.161 4.350 0.017 0.000 0.195 296 E C 2.249 178.840 176.600 -0.015 0.000 1.000 296 E CA 1.471 57.857 56.400 -0.022 0.000 0.803 296 E CB -0.311 29.381 29.700 -0.014 0.000 0.750 296 E HN 0.584 nan 8.360 nan 0.000 0.448 297 E N -0.245 119.949 120.200 -0.009 0.000 2.097 297 E HA -0.229 4.131 4.350 0.017 0.000 0.196 297 E C 2.042 178.652 176.600 0.016 0.000 1.000 297 E CA 1.407 57.809 56.400 0.005 0.000 0.804 297 E CB -0.105 29.598 29.700 0.004 0.000 0.740 297 E HN 0.361 nan 8.360 nan 0.000 0.454 298 I N 0.159 120.725 120.570 -0.008 0.000 2.480 298 I HA -0.013 4.167 4.170 0.017 0.000 0.251 298 I C 2.014 178.106 176.117 -0.042 0.000 1.124 298 I CA 1.174 62.470 61.300 -0.006 0.000 1.444 298 I CB -0.182 37.776 38.000 -0.069 0.000 1.098 298 I HN 0.135 nan 8.210 nan 0.000 0.428 299 A N -0.390 122.371 122.820 -0.099 0.000 1.933 299 A HA -0.134 4.197 4.320 0.017 0.000 0.218 299 A C 2.381 179.992 177.584 0.044 0.000 1.175 299 A CA 1.900 53.880 52.037 -0.095 0.000 0.628 299 A CB -1.157 17.789 19.000 -0.089 0.000 0.814 299 A HN 0.283 nan 8.150 nan 0.000 0.444 300 V N -0.051 119.889 119.914 0.044 0.000 2.407 300 V HA -0.308 3.822 4.120 0.017 0.000 0.248 300 V C 2.645 178.795 176.094 0.094 0.000 1.055 300 V CA 2.282 64.617 62.300 0.058 0.000 1.049 300 V CB -0.740 31.103 31.823 0.033 0.000 0.662 300 V HN 0.662 nan 8.190 nan 0.000 0.455 301 Q N -1.181 118.697 119.800 0.129 0.000 2.050 301 Q HA -0.202 4.148 4.340 0.017 0.000 0.202 301 Q C 2.179 178.290 176.000 0.184 0.000 0.980 301 Q CA 1.860 57.750 55.803 0.145 0.000 0.840 301 Q CB -0.254 28.583 28.738 0.166 0.000 0.898 301 Q HN 0.562 nan 8.270 nan 0.000 0.424 302 F N -0.057 119.892 119.950 -0.001 0.000 2.161 302 F HA -0.205 4.332 4.527 0.017 0.000 0.300 302 F C 2.171 177.971 175.800 -0.001 0.000 1.089 302 F CA 0.806 58.806 58.000 -0.001 0.000 1.282 302 F CB -0.420 38.580 39.000 -0.001 0.000 1.010 302 F HN -0.104 nan 8.300 nan 0.000 0.485 303 V N -0.486 119.537 119.914 0.181 0.000 2.488 303 V HA -0.204 3.926 4.120 0.017 0.000 0.246 303 V C 1.860 177.987 176.094 0.054 0.000 1.046 303 V CA 1.691 64.049 62.300 0.097 0.000 1.053 303 V CB -0.536 31.330 31.823 0.072 0.000 0.679 303 V HN 0.152 nan 8.190 nan 0.000 0.458 304 D N 0.441 120.870 120.400 0.048 0.000 2.178 304 D HA -0.198 4.452 4.640 0.017 0.000 0.201 304 D C 2.365 178.668 176.300 0.005 0.000 0.980 304 D CA 2.018 56.032 54.000 0.024 0.000 0.842 304 D CB -0.355 40.459 40.800 0.023 0.000 0.948 304 D HN 0.437 nan 8.370 nan 0.000 0.472 305 M N 0.998 120.595 119.600 -0.006 0.000 2.149 305 M HA 0.098 4.588 4.480 0.017 0.000 0.261 305 M C 1.838 178.119 176.300 -0.032 0.000 1.064 305 M CA 1.875 57.147 55.300 -0.047 0.000 1.102 305 M CB -1.781 nan 32.600 nan 0.000 1.369 305 M HN 0.060 nan 8.290 nan 0.000 0.408 306 V N 0.000 119.910 119.914 -0.007 0.000 2.409 306 V HA 0.000 4.130 4.120 0.017 0.000 0.244 306 V CA 0.000 62.300 62.300 0.000 0.000 1.235 306 V CB 0.000 31.833 31.823 0.017 0.000 1.184 306 V HN 0.000 nan 8.190 nan 0.000 0.556