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 3eqc_1_A DATA FIRST_RESID 39 DATA SEQUENCE ELELDEQQRK RLEAFLTQKQ KVGELKDDDF EKISELGAGN GGVVFKVSHK DATA SEQUENCE PSGLVMARKL IHLEIKPAIR NQIIRELQVL HECNSPYIVG FYGAFYSDGE DATA SEQUENCE ISICMEHMDG GSLDQVLKKA GRIPEQILGK VSIAVIKGLT YLREKHKIMH DATA SEQUENCE RDVKPSNILV NSRGEIKLCD FGVSGQLIDS MAXXXVGTRS YMSPERLQGT DATA SEQUENCE HYSVQSDIWS MGLSLVEMAV GRYPIPPPDA KELELMFGCX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPM AIFELLDYIV NEPPPKLPSG VFSLEFQDFV DATA SEQUENCE NKCLIKNPAE RADLKQLMVH AFIKRSDAEE VDFAGWLCST IGLN 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.634 176.600 0.056 0.000 1.382 39 E CA 0.000 56.413 56.400 0.021 0.000 0.976 39 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 40 L N 1.313 122.584 121.223 0.079 0.000 2.693 40 L HA 0.365 4.704 4.340 -0.001 0.000 0.235 40 L C 0.414 177.352 176.870 0.114 0.000 1.127 40 L CA -0.112 54.807 54.840 0.132 0.000 0.914 40 L CB 0.299 42.450 42.059 0.152 0.000 1.193 40 L HN -0.011 nan 8.230 nan 0.000 0.502 41 E N 1.523 121.771 120.200 0.080 0.000 2.360 41 E HA 0.220 4.569 4.350 -0.001 0.000 0.269 41 E C -0.466 176.173 176.600 0.064 0.000 1.022 41 E CA -0.077 56.360 56.400 0.061 0.000 0.887 41 E CB 1.122 30.848 29.700 0.043 0.000 0.990 41 E HN 0.164 nan 8.360 nan 0.000 0.426 42 L N 2.724 123.974 121.223 0.045 0.000 2.357 42 L HA 0.220 4.560 4.340 -0.001 0.000 0.273 42 L C 0.580 177.461 176.870 0.018 0.000 1.080 42 L CA -0.585 54.270 54.840 0.025 0.000 0.803 42 L CB 0.926 42.989 42.059 0.006 0.000 1.174 42 L HN 0.570 nan 8.230 nan 0.000 0.443 43 D N 1.201 121.605 120.400 0.008 0.000 2.371 43 D HA -0.002 4.638 4.640 -0.001 0.000 0.242 43 D C 0.920 177.221 176.300 0.002 0.000 1.218 43 D CA -0.020 53.984 54.000 0.006 0.000 0.945 43 D CB 1.227 42.027 40.800 0.000 0.000 1.137 43 D HN 0.509 nan 8.370 nan 0.000 0.464 44 E N 0.085 120.288 120.200 0.005 0.000 2.028 44 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 44 E C 1.638 178.240 176.600 0.003 0.000 0.988 44 E CA 0.666 57.069 56.400 0.006 0.000 0.799 44 E CB 0.036 29.741 29.700 0.009 0.000 0.755 44 E HN 0.518 nan 8.360 nan 0.000 0.447 45 Q N 0.643 120.444 119.800 0.001 0.000 2.170 45 Q HA -0.230 4.110 4.340 -0.001 0.000 0.203 45 Q C 2.005 177.998 176.000 -0.013 0.000 0.976 45 Q CA 1.361 57.164 55.803 -0.000 0.000 0.858 45 Q CB 0.110 28.850 28.738 0.002 0.000 0.907 45 Q HN 0.333 nan 8.270 nan 0.000 0.433 46 Q N -0.232 119.551 119.800 -0.028 0.000 2.049 46 Q HA -0.125 4.215 4.340 -0.001 0.000 0.198 46 Q C 2.178 178.152 176.000 -0.044 0.000 0.971 46 Q CA 1.014 56.781 55.803 -0.061 0.000 0.833 46 Q CB -0.093 28.590 28.738 -0.091 0.000 0.896 46 Q HN 0.265 nan 8.270 nan 0.000 0.434 47 R N 1.233 121.720 120.500 -0.021 0.000 2.105 47 R HA -0.174 4.166 4.340 -0.001 0.000 0.239 47 R C 2.288 178.593 176.300 0.009 0.000 1.135 47 R CA 1.547 57.645 56.100 -0.004 0.000 0.967 47 R CB -0.014 30.290 30.300 0.007 0.000 0.861 47 R HN 0.070 nan 8.270 nan 0.000 0.442 48 K N 0.388 120.794 120.400 0.010 0.000 2.025 48 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 48 K C 1.996 178.615 176.600 0.032 0.000 1.049 48 K CA 1.347 57.647 56.287 0.022 0.000 0.933 48 K CB -0.065 32.447 32.500 0.019 0.000 0.714 48 K HN 0.095 nan 8.250 nan 0.000 0.438 49 R N 0.381 120.893 120.500 0.020 0.000 2.096 49 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 49 R C 2.355 178.691 176.300 0.061 0.000 1.127 49 R CA 0.963 57.083 56.100 0.034 0.000 0.968 49 R CB -0.253 30.046 30.300 -0.001 0.000 0.861 49 R HN 0.193 nan 8.270 nan 0.000 0.440 50 L N 1.303 122.544 121.223 0.030 0.000 2.056 50 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 50 L C 2.015 178.960 176.870 0.126 0.000 1.078 50 L CA 1.798 56.674 54.840 0.059 0.000 0.749 50 L CB -0.883 41.180 42.059 0.006 0.000 0.901 50 L HN 0.238 nan 8.230 nan 0.000 0.433 51 E N -0.821 119.429 120.200 0.084 0.000 2.058 51 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 51 E C 2.136 178.790 176.600 0.089 0.000 0.997 51 E CA 1.308 57.756 56.400 0.079 0.000 0.801 51 E CB 0.066 29.797 29.700 0.053 0.000 0.746 51 E HN 0.520 nan 8.360 nan 0.000 0.450 52 A N 0.605 123.481 122.820 0.094 0.000 1.908 52 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 52 A C 1.982 179.639 177.584 0.122 0.000 1.181 52 A CA 1.388 53.481 52.037 0.094 0.000 0.627 52 A CB -0.856 18.199 19.000 0.091 0.000 0.818 52 A HN 0.458 nan 8.150 nan 0.000 0.445 53 F N 0.468 120.441 119.950 0.038 0.000 2.134 53 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 53 F C 1.885 177.720 175.800 0.058 0.000 1.097 53 F CA 1.678 59.707 58.000 0.049 0.000 1.264 53 F CB -0.220 38.786 39.000 0.010 0.000 1.001 53 F HN 0.144 nan 8.300 nan 0.000 0.479 54 L N -0.660 120.625 121.223 0.104 0.000 2.027 54 L HA -0.215 4.124 4.340 -0.001 0.000 0.206 54 L C 2.381 179.225 176.870 -0.043 0.000 1.074 54 L CA 1.789 56.643 54.840 0.023 0.000 0.745 54 L CB -1.240 40.886 42.059 0.112 0.000 0.898 54 L HN 0.084 nan 8.230 nan 0.000 0.433 55 T N -0.952 113.598 114.554 -0.006 0.000 2.720 55 T HA -0.273 4.077 4.350 -0.001 0.000 0.268 55 T C 1.907 176.584 174.700 -0.038 0.000 1.037 55 T CA 1.423 63.517 62.100 -0.009 0.000 1.144 55 T CB -0.178 68.697 68.868 0.012 0.000 0.864 55 T HN 0.354 nan 8.240 nan 0.000 0.444 56 Q N 0.360 120.120 119.800 -0.067 0.000 2.046 56 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 56 Q C 2.464 178.408 176.000 -0.094 0.000 0.975 56 Q CA 1.185 56.946 55.803 -0.069 0.000 0.836 56 Q CB -0.132 28.570 28.738 -0.060 0.000 0.896 56 Q HN 0.425 nan 8.270 nan 0.000 0.428 57 K N 0.794 121.078 120.400 -0.193 0.000 2.074 57 K HA -0.262 4.057 4.320 -0.001 0.000 0.209 57 K C 2.024 178.595 176.600 -0.048 0.000 1.048 57 K CA 1.561 57.769 56.287 -0.131 0.000 0.926 57 K CB -0.007 32.312 32.500 -0.303 0.000 0.713 57 K HN 0.180 nan 8.250 nan 0.000 0.444 58 Q N 0.247 120.019 119.800 -0.047 0.000 2.181 58 Q HA -0.162 4.177 4.340 -0.001 0.000 0.205 58 Q C 1.516 177.501 176.000 -0.025 0.000 0.980 58 Q CA 1.612 57.401 55.803 -0.025 0.000 0.862 58 Q CB 0.146 28.875 28.738 -0.016 0.000 0.905 58 Q HN 0.277 nan 8.270 nan 0.000 0.429 59 K N -0.548 119.834 120.400 -0.030 0.000 2.365 59 K HA 0.018 4.338 4.320 -0.001 0.000 0.199 59 K C 0.070 176.653 176.600 -0.028 0.000 1.045 59 K CA 0.112 56.384 56.287 -0.026 0.000 0.962 59 K CB 0.453 32.938 32.500 -0.025 0.000 0.759 59 K HN -0.018 nan 8.250 nan 0.000 0.469 60 V N 1.140 121.028 119.914 -0.043 0.000 2.546 60 V HA 0.193 4.312 4.120 -0.001 0.000 0.284 60 V C 0.995 177.062 176.094 -0.044 0.000 1.050 60 V CA -0.465 61.793 62.300 -0.069 0.000 0.981 60 V CB 1.278 33.009 31.823 -0.153 0.000 0.990 60 V HN 0.306 nan 8.190 nan 0.000 0.474 61 G N 3.002 111.783 108.800 -0.030 0.000 2.882 61 G HA2 0.323 4.282 3.960 -0.001 0.000 0.164 61 G HA3 0.323 4.282 3.960 -0.001 0.000 0.164 61 G C -0.226 174.659 174.900 -0.024 0.000 1.429 61 G CA -0.463 44.624 45.100 -0.022 0.000 1.059 61 G HN 0.652 nan 8.290 nan 0.000 0.581 62 E N -0.435 119.755 120.200 -0.018 0.000 2.344 62 E HA 0.275 4.625 4.350 -0.001 0.000 0.270 62 E C -0.157 176.415 176.600 -0.047 0.000 1.021 62 E CA -0.177 56.217 56.400 -0.010 0.000 0.887 62 E CB 0.492 30.187 29.700 -0.008 0.000 0.997 62 E HN 0.152 nan 8.360 nan 0.000 0.429 63 L N 4.737 125.935 121.223 -0.042 0.000 2.349 63 L HA 0.342 4.681 4.340 -0.001 0.000 0.275 63 L C 0.075 176.667 176.870 -0.463 0.000 1.115 63 L CA -0.009 54.755 54.840 -0.128 0.000 0.820 63 L CB 0.654 42.798 42.059 0.142 0.000 1.135 63 L HN 0.433 nan 8.230 nan 0.000 0.445 64 K N 1.175 121.267 120.400 -0.513 0.000 2.426 64 K HA 0.176 4.495 4.320 -0.001 0.000 0.251 64 K C -0.040 176.294 176.600 -0.443 0.000 0.941 64 K CA -0.860 55.076 56.287 -0.584 0.000 0.808 64 K CB 2.303 34.643 32.500 -0.268 0.000 1.265 64 K HN 0.395 nan 8.250 nan 0.000 0.432 65 D N 1.450 121.668 120.400 -0.304 0.000 2.154 65 D HA -0.232 4.407 4.640 -0.001 0.000 0.190 65 D C 0.740 177.122 176.300 0.136 0.000 1.003 65 D CA 1.892 55.975 54.000 0.138 0.000 0.849 65 D CB 0.240 41.160 40.800 0.200 0.000 0.942 65 D HN 0.513 nan 8.370 nan 0.000 0.446 66 D N -0.194 120.204 120.400 -0.004 0.000 2.378 66 D HA -0.084 4.555 4.640 -0.001 0.000 0.222 66 D C 0.828 177.062 176.300 -0.109 0.000 0.980 66 D CA 0.492 54.473 54.000 -0.033 0.000 0.907 66 D CB -0.188 40.582 40.800 -0.050 0.000 0.899 66 D HN 0.368 nan 8.370 nan 0.000 0.527 67 D N -0.573 119.691 120.400 -0.227 0.000 2.349 67 D HA 0.008 4.648 4.640 -0.001 0.000 0.224 67 D C -0.066 175.877 176.300 -0.594 0.000 1.029 67 D CA 0.145 53.867 54.000 -0.464 0.000 0.879 67 D CB 0.100 40.541 40.800 -0.598 0.000 0.906 67 D HN 0.135 nan 8.370 nan 0.000 0.528 68 F N 0.604 120.534 119.950 -0.033 0.000 2.443 68 F HA 0.373 4.899 4.527 -0.001 0.000 0.335 68 F C 0.596 176.371 175.800 -0.042 0.000 1.104 68 F CA -1.123 56.876 58.000 -0.003 0.000 1.013 68 F CB 1.636 40.675 39.000 0.065 0.000 1.136 68 F HN -0.392 nan 8.300 nan 0.000 0.470 69 E N 2.809 123.088 120.200 0.133 0.000 2.176 69 E HA 0.252 4.601 4.350 -0.001 0.000 0.267 69 E C -0.868 175.759 176.600 0.045 0.000 0.893 69 E CA -0.855 55.572 56.400 0.045 0.000 0.761 69 E CB 1.198 30.899 29.700 0.001 0.000 1.133 69 E HN 0.481 nan 8.360 nan 0.000 0.409 70 K N 4.638 125.022 120.400 -0.026 0.000 2.368 70 K HA 0.157 4.477 4.320 -0.001 0.000 0.282 70 K C 0.171 176.770 176.600 -0.001 0.000 1.035 70 K CA 0.058 56.307 56.287 -0.063 0.000 0.973 70 K CB 0.439 32.799 32.500 -0.233 0.000 0.957 70 K HN 0.691 nan 8.250 nan 0.000 0.474 71 I N 1.668 122.263 120.570 0.041 0.000 2.947 71 I HA -0.023 4.147 4.170 -0.001 0.000 0.263 71 I C 0.363 176.521 176.117 0.068 0.000 1.130 71 I CA 0.090 61.412 61.300 0.037 0.000 1.448 71 I CB 0.492 38.499 38.000 0.013 0.000 1.222 71 I HN 0.785 nan 8.210 nan 0.000 0.453 72 S N -0.636 115.142 115.700 0.131 0.000 2.655 72 S HA 0.361 4.830 4.470 -0.001 0.000 0.266 72 S C -1.077 173.685 174.600 0.269 0.000 1.149 72 S CA -0.949 57.349 58.200 0.163 0.000 0.818 72 S CB 2.008 65.261 63.200 0.088 0.000 1.130 72 S HN 0.081 nan 8.310 nan 0.000 0.476 73 E N 0.044 120.338 120.200 0.157 0.000 2.174 73 E HA 0.505 4.854 4.350 -0.001 0.000 0.282 73 E C 0.187 176.740 176.600 -0.077 0.000 0.992 73 E CA -0.495 55.871 56.400 -0.057 0.000 0.803 73 E CB 0.975 30.615 29.700 -0.099 0.000 1.090 73 E HN 0.591 nan 8.360 nan 0.000 0.396 74 L N 2.940 124.084 121.223 -0.131 0.000 2.307 74 L HA 0.355 4.695 4.340 -0.001 0.000 0.211 74 L C 0.996 177.821 176.870 -0.075 0.000 1.099 74 L CA 0.543 55.355 54.840 -0.047 0.000 0.816 74 L CB 0.143 42.204 42.059 0.003 0.000 0.952 74 L HN 0.710 nan 8.230 nan 0.000 0.455 75 G N -0.881 107.829 108.800 -0.149 0.000 2.352 75 G HA2 0.468 4.427 3.960 -0.001 0.000 0.302 75 G HA3 0.468 4.427 3.960 -0.001 0.000 0.302 75 G C -2.107 172.700 174.900 -0.154 0.000 1.370 75 G CA -0.181 44.849 45.100 -0.117 0.000 0.918 75 G HN 0.145 nan 8.290 nan 0.000 0.610 76 A N -1.091 121.665 122.820 -0.106 0.000 2.515 76 A HA 1.022 5.341 4.320 -0.001 0.000 0.298 76 A C 0.408 177.958 177.584 -0.056 0.000 1.059 76 A CA 0.551 52.529 52.037 -0.099 0.000 0.698 76 A CB 1.541 20.480 19.000 -0.102 0.000 1.289 76 A HN 2.278 nan 8.150 nan 0.000 0.404 77 G N -0.422 108.351 108.800 -0.045 0.000 2.857 77 G HA2 0.422 4.381 3.960 -0.001 0.000 0.217 77 G HA3 0.422 4.381 3.960 -0.001 0.000 0.217 77 G C 0.001 174.890 174.900 -0.018 0.000 1.357 77 G CA -0.337 44.748 45.100 -0.024 0.000 1.033 77 G HN 0.555 nan 8.290 nan 0.000 0.571 78 N N 0.066 118.761 118.700 -0.008 0.000 2.449 78 N HA 0.125 4.864 4.740 -0.001 0.000 0.191 78 N C 0.978 176.488 175.510 -0.001 0.000 1.161 78 N CA 0.818 53.866 53.050 -0.003 0.000 0.863 78 N CB 0.990 39.480 38.487 0.003 0.000 0.980 78 N HN 0.623 nan 8.380 nan 0.000 0.458 79 G N -1.380 107.419 108.800 -0.003 0.000 4.657 79 G HA2 0.337 4.296 3.960 -0.001 0.000 0.213 79 G HA3 0.337 4.296 3.960 -0.001 0.000 0.213 79 G C -0.014 174.889 174.900 0.005 0.000 0.912 79 G CA 0.111 45.214 45.100 0.006 0.000 0.815 79 G HN 0.360 nan 8.290 nan 0.000 0.384 80 G N -0.590 108.204 108.800 -0.011 0.000 2.703 80 G HA2 0.627 4.586 3.960 -0.001 0.000 0.294 80 G HA3 0.627 4.586 3.960 -0.001 0.000 0.294 80 G C -1.729 173.140 174.900 -0.052 0.000 1.451 80 G CA -0.477 44.611 45.100 -0.021 0.000 0.869 80 G HN 0.656 nan 8.290 nan 0.000 0.516 81 V N -0.061 119.812 119.914 -0.070 0.000 2.914 81 V HA 0.767 4.887 4.120 -0.001 0.000 0.314 81 V C -0.427 175.537 176.094 -0.217 0.000 1.084 81 V CA -0.799 61.393 62.300 -0.179 0.000 0.963 81 V CB 2.046 33.750 31.823 -0.197 0.000 1.025 81 V HN 0.675 nan 8.190 nan 0.000 0.432 82 V N 3.392 123.097 119.914 -0.348 0.000 2.531 82 V HA 0.581 4.701 4.120 -0.001 0.000 0.301 82 V C -1.022 174.829 176.094 -0.404 0.000 1.034 82 V CA -0.459 61.699 62.300 -0.237 0.000 0.865 82 V CB 1.597 33.359 31.823 -0.102 0.000 0.995 82 V HN 0.671 nan 8.190 nan 0.000 0.424 83 F N 2.344 122.284 119.950 -0.016 0.000 2.522 83 F HA 0.547 5.073 4.527 -0.001 0.000 0.324 83 F C 0.322 176.120 175.800 -0.003 0.000 1.077 83 F CA -0.794 57.200 58.000 -0.010 0.000 0.944 83 F CB 1.864 40.849 39.000 -0.025 0.000 1.175 83 F HN 0.291 nan 8.300 nan 0.000 0.468 84 K N 2.944 123.460 120.400 0.194 0.000 2.258 84 K HA 0.597 4.916 4.320 -0.001 0.000 0.284 84 K C -1.159 175.489 176.600 0.081 0.000 1.051 84 K CA -0.378 55.943 56.287 0.057 0.000 0.923 84 K CB 0.738 33.204 32.500 -0.056 0.000 1.046 84 K HN 0.590 nan 8.250 nan 0.000 0.474 85 V N -0.156 119.799 119.914 0.067 0.000 3.040 85 V HA 0.560 4.679 4.120 -0.001 0.000 0.312 85 V C -0.790 175.386 176.094 0.135 0.000 1.115 85 V CA -0.980 61.387 62.300 0.112 0.000 0.998 85 V CB 1.739 33.649 31.823 0.146 0.000 1.042 85 V HN 0.679 nan 8.190 nan 0.000 0.433 86 S N 0.803 116.590 115.700 0.146 0.000 2.437 86 S HA 0.391 4.860 4.470 -0.001 0.000 0.305 86 S C -0.404 174.288 174.600 0.154 0.000 1.109 86 S CA -0.508 57.756 58.200 0.107 0.000 1.099 86 S CB 0.217 63.434 63.200 0.028 0.000 1.004 86 S HN 1.109 nan 8.310 nan 0.000 0.475 87 H N 4.796 123.868 119.070 0.002 0.000 2.911 87 H HA 0.231 4.786 4.556 -0.001 0.000 0.273 87 H C 0.857 176.060 175.328 -0.207 0.000 1.157 87 H CA -0.140 55.777 56.048 -0.218 0.000 1.402 87 H CB 0.454 30.075 29.762 -0.236 0.000 1.463 87 H HN 0.713 nan 8.280 nan 0.000 0.475 88 K N 4.195 124.299 120.400 -0.493 0.000 2.034 88 K HA -0.168 4.152 4.320 -0.001 0.000 0.214 88 K C -0.831 175.557 176.600 -0.354 0.000 1.051 88 K CA 2.100 58.175 56.287 -0.353 0.000 0.931 88 K CB -0.702 31.619 32.500 -0.298 0.000 0.715 88 K HN 0.507 nan 8.250 nan 0.000 0.446 89 P HA -0.131 nan 4.420 nan 0.000 0.214 89 P C 1.254 178.445 177.300 -0.182 0.000 1.162 89 P CA 1.662 64.563 63.100 -0.331 0.000 0.879 89 P CB 0.037 31.513 31.700 -0.374 0.000 0.786 90 S N -2.067 113.568 115.700 -0.109 0.000 2.461 90 S HA 0.175 4.645 4.470 -0.001 0.000 0.228 90 S C 1.865 176.454 174.600 -0.017 0.000 1.005 90 S CA 0.756 58.967 58.200 0.018 0.000 0.942 90 S CB -1.205 62.084 63.200 0.149 0.000 0.776 90 S HN 0.315 nan 8.310 nan 0.000 0.514 91 G N 0.534 109.305 108.800 -0.049 0.000 2.179 91 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.260 91 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.260 91 G C -0.090 174.807 174.900 -0.005 0.000 0.977 91 G CA 0.225 45.304 45.100 -0.036 0.000 0.641 91 G HN 0.456 nan 8.290 nan 0.000 0.533 92 L N 0.996 122.222 121.223 0.005 0.000 2.453 92 L HA 0.503 4.843 4.340 -0.001 0.000 0.272 92 L C 0.970 177.853 176.870 0.022 0.000 1.182 92 L CA -0.415 54.416 54.840 -0.014 0.000 0.858 92 L CB 1.390 43.358 42.059 -0.152 0.000 1.120 92 L HN 0.016 nan 8.230 nan 0.000 0.474 93 V N 5.707 125.648 119.914 0.045 0.000 2.509 93 V HA 0.475 4.594 4.120 -0.001 0.000 0.284 93 V C 0.444 176.603 176.094 0.109 0.000 1.047 93 V CA -0.349 61.984 62.300 0.055 0.000 0.952 93 V CB 1.407 33.237 31.823 0.011 0.000 0.988 93 V HN 0.763 nan 8.190 nan 0.000 0.469 94 M N 3.271 122.947 119.600 0.127 0.000 2.719 94 M HA 0.776 5.256 4.480 -0.001 0.000 0.291 94 M C -0.616 175.793 176.300 0.181 0.000 1.264 94 M CA -0.740 54.685 55.300 0.209 0.000 0.811 94 M CB 2.291 34.997 32.600 0.178 0.000 1.756 94 M HN 0.550 nan 8.290 nan 0.000 0.464 95 A N 1.557 124.512 122.820 0.224 0.000 2.271 95 A HA 0.691 5.011 4.320 -0.001 0.000 0.317 95 A C -0.820 176.818 177.584 0.091 0.000 1.245 95 A CA -0.541 51.600 52.037 0.174 0.000 0.857 95 A CB 0.597 19.719 19.000 0.203 0.000 1.175 95 A HN 0.830 nan 8.150 nan 0.000 0.512 96 R N 2.994 123.518 120.500 0.040 0.000 2.310 96 R HA 0.402 4.741 4.340 -0.001 0.000 0.324 96 R C -0.705 175.589 176.300 -0.009 0.000 0.955 96 R CA -0.449 55.616 56.100 -0.057 0.000 0.830 96 R CB 0.851 31.008 30.300 -0.239 0.000 1.154 96 R HN 0.700 nan 8.270 nan 0.000 0.458 97 K N 5.434 125.806 120.400 -0.046 0.000 2.211 97 K HA 0.258 4.577 4.320 -0.001 0.000 0.275 97 K C -1.250 175.301 176.600 -0.082 0.000 1.024 97 K CA -0.563 55.695 56.287 -0.047 0.000 0.887 97 K CB 0.758 33.229 32.500 -0.050 0.000 1.084 97 K HN 0.440 nan 8.250 nan 0.000 0.463 98 L N 6.263 127.462 121.223 -0.040 0.000 2.305 98 L HA 0.442 4.782 4.340 -0.001 0.000 0.284 98 L C -0.441 176.404 176.870 -0.040 0.000 1.013 98 L CA -0.357 54.446 54.840 -0.061 0.000 0.819 98 L CB 1.437 43.507 42.059 0.018 0.000 1.227 98 L HN 0.539 nan 8.230 nan 0.000 0.417 99 I N 2.434 122.960 120.570 -0.075 0.000 2.388 99 I HA 0.192 4.361 4.170 -0.001 0.000 0.281 99 I C -0.096 176.004 176.117 -0.027 0.000 1.046 99 I CA -0.553 60.728 61.300 -0.032 0.000 1.187 99 I CB 0.602 38.579 38.000 -0.038 0.000 1.351 99 I HN 0.590 nan 8.210 nan 0.000 0.472 100 H N 7.240 126.278 119.070 -0.052 0.000 3.026 100 H HA 0.397 4.953 4.556 -0.001 0.000 0.289 100 H C -1.033 174.289 175.328 -0.010 0.000 1.022 100 H CA 0.329 56.349 56.048 -0.046 0.000 1.477 100 H CB 0.416 30.164 29.762 -0.023 0.000 1.510 100 H HN 0.452 nan 8.280 nan 0.000 0.535 101 L N 5.177 126.383 121.223 -0.028 0.000 2.470 101 L HA 0.260 4.600 4.340 -0.001 0.000 0.268 101 L C -0.712 176.219 176.870 0.102 0.000 0.964 101 L CA -0.856 54.040 54.840 0.093 0.000 0.839 101 L CB 2.179 44.289 42.059 0.086 0.000 1.276 101 L HN 0.660 nan 8.230 nan 0.000 0.403 102 E N 6.001 126.288 120.200 0.144 0.000 2.014 102 E HA 0.500 4.849 4.350 -0.001 0.000 0.275 102 E C -0.753 175.906 176.600 0.098 0.000 0.997 102 E CA -0.196 56.285 56.400 0.134 0.000 0.804 102 E CB 1.826 31.611 29.700 0.142 0.000 1.090 102 E HN 0.519 nan 8.360 nan 0.000 0.401 103 I N -1.179 119.441 120.570 0.084 0.000 2.775 103 I HA 0.363 4.532 4.170 -0.001 0.000 0.295 103 I C -0.301 175.793 176.117 -0.038 0.000 1.287 103 I CA -1.454 59.864 61.300 0.029 0.000 1.029 103 I CB 1.731 39.752 38.000 0.034 0.000 1.282 103 I HN 0.065 nan 8.210 nan 0.000 0.426 104 K N 2.962 123.339 120.400 -0.038 0.000 2.586 104 K HA 0.055 4.374 4.320 -0.001 0.000 0.280 104 K C -2.048 174.476 176.600 -0.127 0.000 0.972 104 K CA -0.760 55.488 56.287 -0.064 0.000 1.040 104 K CB -0.079 32.399 32.500 -0.037 0.000 0.870 104 K HN 0.385 nan 8.250 nan 0.000 0.497 105 P HA -0.276 nan 4.420 nan 0.000 0.217 105 P C 1.153 178.376 177.300 -0.129 0.000 1.148 105 P CA 1.931 64.916 63.100 -0.192 0.000 0.828 105 P CB 0.005 31.631 31.700 -0.123 0.000 0.783 106 A N 0.051 122.824 122.820 -0.079 0.000 1.849 106 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 106 A C 2.169 179.726 177.584 -0.045 0.000 1.202 106 A CA 2.052 54.061 52.037 -0.047 0.000 0.629 106 A CB -1.633 17.349 19.000 -0.030 0.000 0.834 106 A HN 0.110 nan 8.150 nan 0.000 0.447 107 I N -0.002 120.541 120.570 -0.045 0.000 2.052 107 I HA -0.351 3.819 4.170 -0.001 0.000 0.235 107 I C 2.727 178.826 176.117 -0.030 0.000 1.046 107 I CA 2.177 63.460 61.300 -0.028 0.000 1.308 107 I CB -1.008 36.982 38.000 -0.016 0.000 1.031 107 I HN 0.546 nan 8.210 nan 0.000 0.395 108 R N 2.120 122.578 120.500 -0.070 0.000 2.133 108 R HA -0.261 4.079 4.340 -0.001 0.000 0.245 108 R C 1.786 178.079 176.300 -0.012 0.000 1.137 108 R CA 2.500 58.567 56.100 -0.055 0.000 0.947 108 R CB -1.023 29.084 30.300 -0.321 0.000 0.865 108 R HN 0.473 nan 8.270 nan 0.000 0.437 109 N N 0.545 119.218 118.700 -0.045 0.000 2.430 109 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 109 N C 1.692 177.218 175.510 0.026 0.000 1.032 109 N CA 1.250 54.301 53.050 0.003 0.000 0.893 109 N CB -0.073 38.407 38.487 -0.011 0.000 0.957 109 N HN 0.572 nan 8.380 nan 0.000 0.442 110 Q N 0.306 120.117 119.800 0.018 0.000 2.250 110 Q HA 0.102 4.441 4.340 -0.001 0.000 0.200 110 Q C 2.053 178.072 176.000 0.032 0.000 0.941 110 Q CA 0.176 55.994 55.803 0.024 0.000 0.872 110 Q CB 0.324 29.071 28.738 0.015 0.000 0.965 110 Q HN 0.299 nan 8.270 nan 0.000 0.480 111 I N 0.898 121.490 120.570 0.035 0.000 2.202 111 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 111 I C 1.909 178.054 176.117 0.047 0.000 1.091 111 I CA 0.602 61.922 61.300 0.034 0.000 1.368 111 I CB -0.231 37.793 38.000 0.039 0.000 1.058 111 I HN 0.233 nan 8.210 nan 0.000 0.410 112 I N 0.838 121.454 120.570 0.077 0.000 2.248 112 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 112 I C 2.598 178.781 176.117 0.110 0.000 1.107 112 I CA 1.601 62.969 61.300 0.114 0.000 1.373 112 I CB -1.495 36.592 38.000 0.146 0.000 1.055 112 I HN 0.315 nan 8.210 nan 0.000 0.418 113 R N 1.163 121.712 120.500 0.082 0.000 2.066 113 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 113 R C 2.221 178.558 176.300 0.062 0.000 1.131 113 R CA 1.522 57.669 56.100 0.078 0.000 0.955 113 R CB -0.026 30.308 30.300 0.057 0.000 0.851 113 R HN 0.470 nan 8.270 nan 0.000 0.432 114 E N 0.656 120.877 120.200 0.035 0.000 2.072 114 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 114 E C 2.111 178.694 176.600 -0.028 0.000 0.985 114 E CA 1.181 57.587 56.400 0.010 0.000 0.801 114 E CB -0.220 29.480 29.700 0.001 0.000 0.750 114 E HN 0.377 nan 8.360 nan 0.000 0.452 115 L N 1.420 122.616 121.223 -0.046 0.000 2.349 115 L HA -0.199 4.141 4.340 -0.001 0.000 0.220 115 L C 2.368 179.107 176.870 -0.219 0.000 1.130 115 L CA 0.635 55.376 54.840 -0.165 0.000 0.791 115 L CB -0.417 41.582 42.059 -0.099 0.000 0.918 115 L HN 0.100 nan 8.230 nan 0.000 0.444 116 Q N -0.312 119.497 119.800 0.015 0.000 2.364 116 Q HA -0.116 4.223 4.340 -0.001 0.000 0.209 116 Q C 2.406 178.475 176.000 0.114 0.000 0.977 116 Q CA 1.062 56.977 55.803 0.186 0.000 0.885 116 Q CB -0.485 28.415 28.738 0.270 0.000 0.941 116 Q HN 0.450 nan 8.270 nan 0.000 0.464 117 V N 1.092 120.997 119.914 -0.015 0.000 2.469 117 V HA -0.238 3.881 4.120 -0.001 0.000 0.251 117 V C 2.310 178.343 176.094 -0.102 0.000 1.064 117 V CA 1.192 63.486 62.300 -0.010 0.000 1.066 117 V CB -0.759 31.052 31.823 -0.019 0.000 0.667 117 V HN 0.296 nan 8.190 nan 0.000 0.461 118 L N -0.615 120.388 121.223 -0.366 0.000 2.263 118 L HA -0.204 4.135 4.340 -0.001 0.000 0.216 118 L C 2.547 179.341 176.870 -0.126 0.000 1.111 118 L CA 1.259 55.794 54.840 -0.508 0.000 0.773 118 L CB -0.881 40.299 42.059 -1.465 0.000 0.906 118 L HN 0.459 nan 8.230 nan 0.000 0.439 119 H N 0.109 119.278 119.070 0.165 0.000 2.521 119 H HA -0.081 4.475 4.556 -0.001 0.000 0.286 119 H C 1.566 177.021 175.328 0.211 0.000 1.034 119 H CA 1.078 57.312 56.048 0.309 0.000 1.278 119 H CB 0.194 30.127 29.762 0.284 0.000 1.386 119 H HN 0.550 nan 8.280 nan 0.000 0.567 120 E N -0.241 120.116 120.200 0.261 0.000 2.472 120 E HA 0.061 4.410 4.350 -0.001 0.000 0.196 120 E C 0.209 176.994 176.600 0.307 0.000 1.033 120 E CA -0.128 56.443 56.400 0.284 0.000 0.886 120 E CB 0.491 30.383 29.700 0.321 0.000 0.944 120 E HN 0.152 nan 8.360 nan 0.000 0.492 121 C N 2.565 121.932 119.300 0.113 0.000 2.210 121 C HA 0.266 4.725 4.460 -0.001 0.000 0.377 121 C C -0.144 174.931 174.990 0.141 0.000 1.037 121 C CA -0.919 58.178 59.018 0.132 0.000 1.405 121 C CB -1.980 25.745 27.740 -0.025 0.000 1.802 121 C HN 0.259 nan 8.230 nan 0.000 0.495 122 N N 1.834 120.638 118.700 0.174 0.000 2.518 122 N HA 0.513 5.252 4.740 -0.001 0.000 0.254 122 N C -0.674 174.656 175.510 -0.300 0.000 0.979 122 N CA 0.021 53.059 53.050 -0.021 0.000 0.930 122 N CB 1.300 39.850 38.487 0.104 0.000 1.152 122 N HN 0.563 nan 8.380 nan 0.000 0.505 123 S N 1.742 117.171 115.700 -0.452 0.000 2.537 123 S HA 0.443 4.912 4.470 -0.001 0.000 0.271 123 S C -2.427 171.901 174.600 -0.454 0.000 1.148 123 S CA -1.296 56.554 58.200 -0.583 0.000 0.868 123 S CB 1.373 63.932 63.200 -1.069 0.000 1.115 123 S HN 0.143 nan 8.310 nan 0.000 0.461 124 P HA 0.076 nan 4.420 nan 0.000 0.230 124 P C -0.155 176.701 177.300 -0.739 0.000 1.158 124 P CA 0.941 63.647 63.100 -0.657 0.000 0.769 124 P CB -0.154 31.014 31.700 -0.887 0.000 0.807 125 Y N -1.672 118.521 120.300 -0.179 0.000 2.555 125 Y HA 0.262 4.811 4.550 -0.001 0.000 0.259 125 Y C 0.769 176.605 175.900 -0.108 0.000 1.179 125 Y CA -0.504 57.521 58.100 -0.125 0.000 1.230 125 Y CB 0.285 38.686 38.460 -0.098 0.000 1.146 125 Y HN -0.152 nan 8.280 nan 0.000 0.526 126 I N 0.575 121.092 120.570 -0.089 0.000 2.499 126 I HA 0.218 4.388 4.170 -0.001 0.000 0.288 126 I C -0.261 175.826 176.117 -0.050 0.000 1.048 126 I CA -1.162 60.125 61.300 -0.021 0.000 1.062 126 I CB 1.831 39.772 38.000 -0.098 0.000 1.238 126 I HN -0.333 nan 8.210 nan 0.000 0.426 127 V N 5.243 125.180 119.914 0.037 0.000 2.617 127 V HA 0.098 4.218 4.120 -0.001 0.000 0.304 127 V C 1.314 177.344 176.094 -0.106 0.000 1.040 127 V CA 0.033 62.308 62.300 -0.041 0.000 1.149 127 V CB 0.617 32.452 31.823 0.020 0.000 0.914 127 V HN 0.958 nan 8.190 nan 0.000 0.487 128 G N 4.067 112.673 108.800 -0.324 0.000 2.491 128 G HA2 0.293 4.253 3.960 -0.001 0.000 0.238 128 G HA3 0.293 4.253 3.960 -0.001 0.000 0.238 128 G C -0.890 173.958 174.900 -0.087 0.000 1.277 128 G CA -0.144 44.647 45.100 -0.515 0.000 0.851 128 G HN 0.609 nan 8.290 nan 0.000 0.573 129 F N 2.245 122.125 119.950 -0.117 0.000 2.495 129 F HA 0.613 5.139 4.527 -0.001 0.000 0.327 129 F C 0.025 175.754 175.800 -0.119 0.000 1.103 129 F CA -1.316 56.623 58.000 -0.102 0.000 0.949 129 F CB 1.699 40.622 39.000 -0.127 0.000 1.142 129 F HN 0.424 nan 8.300 nan 0.000 0.457 130 Y N 3.160 123.167 120.300 -0.487 0.000 2.464 130 Y HA 0.583 5.133 4.550 -0.001 0.000 0.288 130 Y C 1.208 176.679 175.900 -0.716 0.000 1.133 130 Y CA 0.214 58.065 58.100 -0.415 0.000 1.223 130 Y CB 0.244 38.601 38.460 -0.172 0.000 1.187 130 Y HN 0.720 nan 8.280 nan 0.000 0.539 131 G N -1.082 107.077 108.800 -1.068 0.000 2.325 131 G HA2 0.546 4.506 3.960 -0.001 0.000 0.297 131 G HA3 0.546 4.506 3.960 -0.001 0.000 0.297 131 G C -2.014 172.809 174.900 -0.129 0.000 1.448 131 G CA -0.277 44.477 45.100 -0.578 0.000 0.838 131 G HN 0.270 nan 8.290 nan 0.000 0.579 132 A N -0.386 122.590 122.820 0.260 0.000 2.422 132 A HA 1.015 5.334 4.320 -0.001 0.000 0.302 132 A C -0.865 176.911 177.584 0.320 0.000 1.041 132 A CA -0.542 51.644 52.037 0.249 0.000 0.708 132 A CB 1.010 20.197 19.000 0.311 0.000 1.257 132 A HN 2.129 nan 8.150 nan 0.000 0.414 133 F N -0.289 119.743 119.950 0.136 0.000 2.686 133 F HA 0.778 5.305 4.527 -0.001 0.000 0.311 133 F C -1.384 174.506 175.800 0.150 0.000 1.128 133 F CA -1.366 56.724 58.000 0.149 0.000 0.946 133 F CB 1.046 40.131 39.000 0.141 0.000 1.336 133 F HN 0.578 nan 8.300 nan 0.000 0.457 134 Y N 1.107 121.549 120.300 0.236 0.000 2.409 134 Y HA 0.705 5.255 4.550 -0.001 0.000 0.339 134 Y C -0.677 175.353 175.900 0.217 0.000 1.033 134 Y CA -0.735 57.428 58.100 0.106 0.000 1.094 134 Y CB 1.851 40.348 38.460 0.062 0.000 1.210 134 Y HN 0.945 nan 8.280 nan 0.000 0.456 135 S N 4.474 120.118 115.700 -0.094 0.000 2.584 135 S HA 0.278 4.747 4.470 -0.001 0.000 0.280 135 S C -1.740 172.783 174.600 -0.128 0.000 1.162 135 S CA -0.715 57.546 58.200 0.102 0.000 0.951 135 S CB 0.527 63.891 63.200 0.273 0.000 1.108 135 S HN 0.819 nan 8.310 nan 0.000 0.464 136 D N 3.232 123.661 120.400 0.048 0.000 2.720 136 D HA -0.158 4.481 4.640 -0.001 0.000 0.229 136 D C 1.223 177.443 176.300 -0.133 0.000 1.198 136 D CA 2.597 56.608 54.000 0.018 0.000 0.639 136 D CB -1.319 39.501 40.800 0.033 0.000 1.003 136 D HN 1.597 nan 8.370 nan 0.000 0.411 137 G N -0.292 108.409 108.800 -0.164 0.000 2.299 137 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.237 137 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.237 137 G C 0.101 174.518 174.900 -0.806 0.000 1.027 137 G CA 0.501 45.401 45.100 -0.335 0.000 0.619 137 G HN 0.662 nan 8.290 nan 0.000 0.513 138 E N 0.524 120.178 120.200 -0.911 0.000 2.207 138 E HA 0.721 5.071 4.350 -0.001 0.000 0.270 138 E C -0.520 175.620 176.600 -0.767 0.000 0.927 138 E CA -1.222 54.762 56.400 -0.694 0.000 0.799 138 E CB 2.106 31.582 29.700 -0.373 0.000 1.172 138 E HN 0.303 nan 8.360 nan 0.000 0.404 139 I N 1.751 122.056 120.570 -0.441 0.000 2.365 139 I HA 0.120 4.290 4.170 -0.001 0.000 0.291 139 I C -0.109 175.801 176.117 -0.344 0.000 1.004 139 I CA -0.343 60.771 61.300 -0.310 0.000 1.311 139 I CB 1.568 39.514 38.000 -0.090 0.000 1.401 139 I HN 0.449 nan 8.210 nan 0.000 0.491 140 S N 6.857 122.234 115.700 -0.538 0.000 2.451 140 S HA 0.624 5.094 4.470 -0.001 0.000 0.301 140 S C -0.355 173.983 174.600 -0.436 0.000 1.116 140 S CA -0.498 57.311 58.200 -0.651 0.000 1.093 140 S CB 0.934 63.325 63.200 -1.348 0.000 1.017 140 S HN 0.317 nan 8.310 nan 0.000 0.482 141 I N 2.787 123.224 120.570 -0.223 0.000 2.439 141 I HA 0.354 4.524 4.170 -0.001 0.000 0.285 141 I C -0.863 175.245 176.117 -0.016 0.000 1.021 141 I CA -0.470 60.813 61.300 -0.029 0.000 1.091 141 I CB 1.437 39.450 38.000 0.021 0.000 1.242 141 I HN 0.490 nan 8.210 nan 0.000 0.439 142 C N 7.783 127.093 119.300 0.017 0.000 2.303 142 C HA 0.758 5.217 4.460 -0.001 0.000 0.326 142 C C 0.293 175.377 174.990 0.157 0.000 1.285 142 C CA -0.595 58.458 59.018 0.058 0.000 1.675 142 C CB 0.482 28.278 27.740 0.094 0.000 2.289 142 C HN 0.791 nan 8.230 nan 0.000 0.512 143 M N 0.744 120.489 119.600 0.241 0.000 2.704 143 M HA 0.594 5.073 4.480 -0.001 0.000 0.284 143 M C -0.571 175.945 176.300 0.360 0.000 1.275 143 M CA -0.569 54.876 55.300 0.242 0.000 0.811 143 M CB 1.323 34.013 32.600 0.150 0.000 1.741 143 M HN 0.623 nan 8.290 nan 0.000 0.458 144 E N 1.807 122.146 120.200 0.231 0.000 2.465 144 E HA -0.062 4.287 4.350 -0.001 0.000 0.260 144 E C -1.022 175.732 176.600 0.257 0.000 0.980 144 E CA 0.067 56.650 56.400 0.305 0.000 0.927 144 E CB 0.493 30.220 29.700 0.044 0.000 0.934 144 E HN 0.650 nan 8.360 nan 0.000 0.459 145 H N 6.206 125.401 119.070 0.208 0.000 2.690 145 H HA 0.115 4.670 4.556 -0.001 0.000 0.314 145 H C -0.730 174.662 175.328 0.105 0.000 1.069 145 H CA -0.539 55.592 56.048 0.139 0.000 1.436 145 H CB 0.641 30.485 29.762 0.137 0.000 1.462 145 H HN 0.442 nan 8.280 nan 0.000 0.511 146 M N 5.451 124.797 119.600 -0.424 0.000 2.047 146 M HA 0.026 4.506 4.480 -0.001 0.000 0.342 146 M C 0.641 176.629 176.300 -0.520 0.000 1.058 146 M CA -0.653 54.453 55.300 -0.323 0.000 0.991 146 M CB 0.979 33.508 32.600 -0.119 0.000 1.474 146 M HN 0.728 nan 8.290 nan 0.000 0.419 147 D N 1.391 121.532 120.400 -0.431 0.000 2.350 147 D HA -0.080 4.559 4.640 -0.001 0.000 0.216 147 D C 1.335 177.585 176.300 -0.083 0.000 0.968 147 D CA 0.900 54.759 54.000 -0.236 0.000 0.894 147 D CB -0.082 40.717 40.800 -0.002 0.000 0.909 147 D HN 0.731 nan 8.370 nan 0.000 0.520 148 G N -1.082 107.678 108.800 -0.068 0.000 3.088 148 G HA2 0.427 4.387 3.960 -0.001 0.000 0.217 148 G HA3 0.427 4.387 3.960 -0.001 0.000 0.217 148 G C 0.961 175.864 174.900 0.004 0.000 1.159 148 G CA 0.181 45.272 45.100 -0.015 0.000 0.760 148 G HN 0.696 nan 8.290 nan 0.000 0.550 149 G N 0.132 108.920 108.800 -0.021 0.000 2.645 149 G HA2 0.005 3.964 3.960 -0.001 0.000 0.239 149 G HA3 0.005 3.964 3.960 -0.001 0.000 0.239 149 G C 0.317 175.234 174.900 0.028 0.000 1.331 149 G CA 0.141 45.243 45.100 0.003 0.000 0.890 149 G HN 1.445 nan 8.290 nan 0.000 0.572 150 S N -1.003 114.717 115.700 0.034 0.000 2.687 150 S HA 0.689 5.158 4.470 -0.001 0.000 0.283 150 S C 1.589 176.228 174.600 0.065 0.000 1.170 150 S CA -0.169 58.057 58.200 0.043 0.000 1.008 150 S CB 1.748 64.962 63.200 0.024 0.000 1.026 150 S HN 0.940 nan 8.310 nan 0.000 0.541 151 L N 0.953 122.218 121.223 0.070 0.000 2.201 151 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 151 L C 2.394 179.314 176.870 0.083 0.000 1.105 151 L CA 1.389 56.287 54.840 0.097 0.000 0.775 151 L CB -0.728 41.383 42.059 0.087 0.000 0.913 151 L HN 0.854 nan 8.230 nan 0.000 0.440 152 D N -0.214 120.217 120.400 0.052 0.000 2.144 152 D HA -0.253 4.387 4.640 -0.001 0.000 0.199 152 D C 1.800 178.136 176.300 0.060 0.000 0.984 152 D CA 1.220 55.254 54.000 0.056 0.000 0.834 152 D CB -0.290 40.534 40.800 0.039 0.000 0.955 152 D HN 0.441 nan 8.370 nan 0.000 0.465 153 Q N 0.417 120.248 119.800 0.051 0.000 2.079 153 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 153 Q C 2.699 178.731 176.000 0.053 0.000 0.974 153 Q CA 1.006 56.834 55.803 0.043 0.000 0.840 153 Q CB 0.036 28.792 28.738 0.030 0.000 0.898 153 Q HN 0.185 nan 8.270 nan 0.000 0.430 154 V N 1.097 121.060 119.914 0.081 0.000 2.343 154 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 154 V C 2.155 178.328 176.094 0.133 0.000 1.051 154 V CA 1.392 63.756 62.300 0.107 0.000 1.036 154 V CB -0.504 31.436 31.823 0.194 0.000 0.654 154 V HN 0.300 nan 8.190 nan 0.000 0.451 155 L N 0.394 121.702 121.223 0.142 0.000 2.046 155 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 155 L C 2.413 179.342 176.870 0.100 0.000 1.077 155 L CA 2.166 57.092 54.840 0.143 0.000 0.747 155 L CB -0.778 41.357 42.059 0.128 0.000 0.896 155 L HN 0.229 nan 8.230 nan 0.000 0.432 156 K N -0.697 119.747 120.400 0.073 0.000 2.063 156 K HA -0.265 4.055 4.320 -0.001 0.000 0.208 156 K C 2.272 178.892 176.600 0.034 0.000 1.048 156 K CA 1.861 58.177 56.287 0.048 0.000 0.928 156 K CB -0.052 32.470 32.500 0.037 0.000 0.713 156 K HN 0.220 nan 8.250 nan 0.000 0.442 157 K N -0.432 119.985 120.400 0.028 0.000 2.031 157 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 157 K C 1.865 178.466 176.600 0.002 0.000 1.049 157 K CA 1.219 57.505 56.287 -0.001 0.000 0.939 157 K CB -0.062 32.420 32.500 -0.031 0.000 0.717 157 K HN 0.211 nan 8.250 nan 0.000 0.438 158 A N -0.495 122.349 122.820 0.041 0.000 1.968 158 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 158 A C 1.706 179.342 177.584 0.086 0.000 1.169 158 A CA 1.795 53.877 52.037 0.075 0.000 0.638 158 A CB -0.600 18.548 19.000 0.247 0.000 0.812 158 A HN 0.522 nan 8.150 nan 0.000 0.446 159 G N -0.435 108.412 108.800 0.078 0.000 4.165 159 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.211 159 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.211 159 G C 0.396 175.343 174.900 0.079 0.000 1.469 159 G CA 0.406 45.539 45.100 0.054 0.000 0.964 159 G HN 1.325 nan 8.290 nan 0.000 0.613 160 R N -0.179 120.394 120.500 0.122 0.000 2.707 160 R HA 0.768 5.108 4.340 -0.001 0.000 0.272 160 R C -1.089 175.357 176.300 0.243 0.000 1.011 160 R CA -1.126 55.074 56.100 0.166 0.000 0.893 160 R CB 1.416 31.804 30.300 0.147 0.000 1.233 160 R HN 0.363 nan 8.270 nan 0.000 0.464 161 I N 2.163 122.871 120.570 0.231 0.000 2.359 161 I HA 0.346 4.516 4.170 -0.001 0.000 0.294 161 I C -2.087 174.085 176.117 0.091 0.000 0.987 161 I CA -2.709 58.692 61.300 0.168 0.000 1.225 161 I CB 1.917 39.975 38.000 0.096 0.000 1.366 161 I HN 0.364 nan 8.210 nan 0.000 0.466 162 P HA 0.015 nan 4.420 nan 0.000 0.269 162 P C 0.609 177.878 177.300 -0.052 0.000 1.209 162 P CA -0.144 62.957 63.100 0.002 0.000 0.776 162 P CB 0.717 32.358 31.700 -0.099 0.000 0.876 163 E N 1.871 122.107 120.200 0.059 0.000 2.097 163 E HA -0.310 4.039 4.350 -0.001 0.000 0.196 163 E C 1.366 177.836 176.600 -0.215 0.000 1.000 163 E CA 1.528 57.861 56.400 -0.112 0.000 0.804 163 E CB -0.084 29.652 29.700 0.060 0.000 0.740 163 E HN 0.451 nan 8.360 nan 0.000 0.454 164 Q N -0.290 119.417 119.800 -0.154 0.000 2.170 164 Q HA -0.143 4.197 4.340 -0.001 0.000 0.203 164 Q C 2.258 178.110 176.000 -0.246 0.000 0.976 164 Q CA 0.965 56.654 55.803 -0.189 0.000 0.858 164 Q CB 0.045 28.703 28.738 -0.134 0.000 0.907 164 Q HN 0.442 nan 8.270 nan 0.000 0.433 165 I N 0.575 120.963 120.570 -0.303 0.000 2.315 165 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 165 I C 2.135 178.074 176.117 -0.298 0.000 1.117 165 I CA 1.236 62.327 61.300 -0.349 0.000 1.404 165 I CB -0.760 36.815 38.000 -0.708 0.000 1.071 165 I HN 0.272 nan 8.210 nan 0.000 0.419 166 L N 0.427 121.493 121.223 -0.262 0.000 2.275 166 L HA -0.071 4.268 4.340 -0.001 0.000 0.215 166 L C 2.594 179.354 176.870 -0.184 0.000 1.119 166 L CA 0.972 55.699 54.840 -0.189 0.000 0.790 166 L CB -0.917 41.048 42.059 -0.156 0.000 0.919 166 L HN 0.262 nan 8.230 nan 0.000 0.443 167 G N 0.014 108.645 108.800 -0.281 0.000 2.418 167 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 167 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 167 G C 1.716 176.348 174.900 -0.448 0.000 1.158 167 G CA 0.355 45.106 45.100 -0.582 0.000 0.771 167 G HN 0.133 nan 8.290 nan 0.000 0.545 168 K N 0.404 120.591 120.400 -0.355 0.000 2.097 168 K HA 0.055 4.374 4.320 -0.001 0.000 0.205 168 K C 2.634 179.043 176.600 -0.318 0.000 1.050 168 K CA 0.502 56.593 56.287 -0.327 0.000 0.938 168 K CB -0.912 31.384 32.500 -0.339 0.000 0.718 168 K HN 0.273 nan 8.250 nan 0.000 0.442 169 V N 1.523 121.252 119.914 -0.309 0.000 2.343 169 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 169 V C 2.286 178.297 176.094 -0.139 0.000 1.051 169 V CA 1.864 64.027 62.300 -0.227 0.000 1.036 169 V CB -0.507 31.220 31.823 -0.159 0.000 0.654 169 V HN 0.245 nan 8.190 nan 0.000 0.451 170 S N -0.160 115.474 115.700 -0.109 0.000 2.359 170 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 170 S C 1.876 176.419 174.600 -0.096 0.000 1.035 170 S CA 1.760 59.946 58.200 -0.023 0.000 1.018 170 S CB -0.363 62.816 63.200 -0.035 0.000 0.876 170 S HN 0.500 nan 8.310 nan 0.000 0.448 171 I N 1.657 122.101 120.570 -0.209 0.000 2.163 171 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 171 I C 2.702 178.640 176.117 -0.299 0.000 1.085 171 I CA 1.246 62.404 61.300 -0.236 0.000 1.347 171 I CB -0.506 37.340 38.000 -0.256 0.000 1.044 171 I HN 0.275 nan 8.210 nan 0.000 0.408 172 A N 0.220 122.877 122.820 -0.272 0.000 1.902 172 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 172 A C 2.428 179.873 177.584 -0.232 0.000 1.181 172 A CA 1.852 53.707 52.037 -0.303 0.000 0.623 172 A CB -0.956 18.012 19.000 -0.052 0.000 0.818 172 A HN 0.253 nan 8.150 nan 0.000 0.443 173 V N 0.071 119.913 119.914 -0.121 0.000 2.307 173 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 173 V C 2.427 178.483 176.094 -0.064 0.000 1.045 173 V CA 2.016 64.280 62.300 -0.060 0.000 1.024 173 V CB -0.680 31.127 31.823 -0.027 0.000 0.651 173 V HN 0.572 nan 8.190 nan 0.000 0.449 174 I N -0.396 120.137 120.570 -0.061 0.000 2.208 174 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 174 I C 2.571 178.632 176.117 -0.093 0.000 1.097 174 I CA 1.721 63.000 61.300 -0.036 0.000 1.363 174 I CB -0.417 37.587 38.000 0.008 0.000 1.051 174 I HN 0.268 nan 8.210 nan 0.000 0.413 175 K N 0.569 120.824 120.400 -0.241 0.000 2.057 175 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 175 K C 2.219 178.748 176.600 -0.119 0.000 1.049 175 K CA 1.488 57.588 56.287 -0.310 0.000 0.931 175 K CB -0.556 31.442 32.500 -0.836 0.000 0.714 175 K HN 0.454 nan 8.250 nan 0.000 0.440 176 G N 1.645 110.386 108.800 -0.098 0.000 2.446 176 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 176 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 176 G C 1.517 176.468 174.900 0.085 0.000 1.168 176 G CA 0.644 45.793 45.100 0.081 0.000 0.771 176 G HN 0.095 nan 8.290 nan 0.000 0.551 177 L N 0.311 121.560 121.223 0.043 0.000 2.093 177 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 177 L C 3.189 180.084 176.870 0.042 0.000 1.085 177 L CA 1.455 56.325 54.840 0.048 0.000 0.755 177 L CB -0.788 41.297 42.059 0.043 0.000 0.904 177 L HN 0.166 nan 8.230 nan 0.000 0.435 178 T N -1.111 113.467 114.554 0.039 0.000 2.708 178 T HA -0.272 4.078 4.350 -0.001 0.000 0.266 178 T C 1.686 176.415 174.700 0.048 0.000 1.037 178 T CA 1.652 63.772 62.100 0.033 0.000 1.146 178 T CB -0.400 68.484 68.868 0.026 0.000 0.865 178 T HN 0.337 nan 8.240 nan 0.000 0.435 179 Y N 1.669 121.967 120.300 -0.004 0.000 2.097 179 Y HA -0.137 4.413 4.550 -0.001 0.000 0.282 179 Y C 2.072 177.987 175.900 0.025 0.000 1.152 179 Y CA 1.283 59.395 58.100 0.021 0.000 1.136 179 Y CB -0.512 37.980 38.460 0.053 0.000 0.975 179 Y HN 0.104 nan 8.280 nan 0.000 0.498 180 L N -0.176 121.051 121.223 0.007 0.000 2.042 180 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 180 L C 2.843 179.649 176.870 -0.106 0.000 1.076 180 L CA 1.548 56.331 54.840 -0.096 0.000 0.749 180 L CB -0.549 41.423 42.059 -0.146 0.000 0.893 180 L HN 0.195 nan 8.230 nan 0.000 0.432 181 R N -0.316 120.140 120.500 -0.072 0.000 2.061 181 R HA -0.140 4.200 4.340 -0.001 0.000 0.230 181 R C 2.337 178.571 176.300 -0.109 0.000 1.140 181 R CA 1.315 57.379 56.100 -0.060 0.000 0.940 181 R CB -0.141 30.143 30.300 -0.026 0.000 0.839 181 R HN 0.273 nan 8.270 nan 0.000 0.429 182 E N 0.715 120.835 120.200 -0.132 0.000 2.023 182 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 182 E C 1.861 178.307 176.600 -0.256 0.000 1.003 182 E CA 1.363 57.670 56.400 -0.155 0.000 0.809 182 E CB -0.040 29.589 29.700 -0.118 0.000 0.755 182 E HN 0.144 nan 8.360 nan 0.000 0.449 183 K N -0.215 119.913 120.400 -0.454 0.000 2.305 183 K HA 0.014 4.333 4.320 -0.001 0.000 0.199 183 K C 1.398 177.475 176.600 -0.870 0.000 1.047 183 K CA 0.738 56.610 56.287 -0.692 0.000 0.976 183 K CB 0.107 32.009 32.500 -0.996 0.000 0.765 183 K HN 0.341 nan 8.250 nan 0.000 0.474 184 H N 0.012 118.917 119.070 -0.275 0.000 3.398 184 H HA 0.225 4.781 4.556 -0.001 0.000 0.260 184 H C -0.431 174.834 175.328 -0.104 0.000 1.189 184 H CA -0.221 55.729 56.048 -0.163 0.000 1.145 184 H CB 0.744 30.413 29.762 -0.155 0.000 1.599 184 H HN 0.022 nan 8.280 nan 0.000 0.615 185 K N 1.333 121.705 120.400 -0.047 0.000 3.177 185 K HA -0.168 4.151 4.320 -0.001 0.000 0.266 185 K C -0.456 176.148 176.600 0.006 0.000 0.937 185 K CA 0.569 56.840 56.287 -0.027 0.000 0.702 185 K CB -1.417 31.066 32.500 -0.029 0.000 1.365 185 K HN 0.361 nan 8.250 nan 0.000 0.466 186 I N 0.796 121.373 120.570 0.013 0.000 2.646 186 I HA 0.415 4.585 4.170 -0.001 0.000 0.299 186 I C 0.340 176.474 176.117 0.028 0.000 1.036 186 I CA -1.225 60.092 61.300 0.028 0.000 1.074 186 I CB 1.777 39.793 38.000 0.027 0.000 1.258 186 I HN 0.124 nan 8.210 nan 0.000 0.430 187 M N 3.102 122.741 119.600 0.065 0.000 2.644 187 M HA 0.434 4.913 4.480 -0.001 0.000 0.316 187 M C 0.598 176.994 176.300 0.160 0.000 1.200 187 M CA -0.411 54.951 55.300 0.105 0.000 0.944 187 M CB 1.901 34.574 32.600 0.122 0.000 1.691 187 M HN 0.550 nan 8.290 nan 0.000 0.471 188 H N 2.029 121.161 119.070 0.104 0.000 2.270 188 H HA 0.019 4.575 4.556 -0.001 0.000 0.299 188 H C 0.549 175.979 175.328 0.169 0.000 1.077 188 H CA 2.930 59.075 56.048 0.162 0.000 1.294 188 H CB 0.351 30.194 29.762 0.135 0.000 1.371 188 H HN 0.937 nan 8.280 nan 0.000 0.491 189 R N -1.195 119.533 120.500 0.379 0.000 3.405 189 R HA -0.167 4.172 4.340 -0.001 0.000 0.458 189 R C -0.417 176.044 176.300 0.268 0.000 0.589 189 R CA 1.282 57.548 56.100 0.276 0.000 1.480 189 R CB -1.423 29.004 30.300 0.213 0.000 2.107 189 R HN 0.344 nan 8.270 nan 0.000 0.379 190 D N 0.586 121.268 120.400 0.470 0.000 2.997 190 D HA 0.207 4.847 4.640 -0.001 0.000 0.362 190 D C -0.870 175.461 176.300 0.052 0.000 1.298 190 D CA -0.130 54.032 54.000 0.271 0.000 0.756 190 D CB 0.837 41.782 40.800 0.241 0.000 1.216 190 D HN -0.016 nan 8.370 nan 0.000 0.496 191 V N 2.537 122.345 119.914 -0.176 0.000 2.572 191 V HA 0.330 4.449 4.120 -0.001 0.000 0.291 191 V C 0.460 176.421 176.094 -0.222 0.000 1.039 191 V CA 0.458 62.545 62.300 -0.355 0.000 1.055 191 V CB 0.661 32.315 31.823 -0.281 0.000 0.969 191 V HN 0.368 nan 8.190 nan 0.000 0.482 192 K N 3.671 123.892 120.400 -0.299 0.000 2.642 192 K HA 0.425 4.745 4.320 -0.001 0.000 0.290 192 K C -2.955 173.432 176.600 -0.356 0.000 1.006 192 K CA -1.514 54.441 56.287 -0.554 0.000 0.869 192 K CB 1.128 33.177 32.500 -0.752 0.000 1.499 192 K HN 0.086 nan 8.250 nan 0.000 0.403 193 P HA -0.213 nan 4.420 nan 0.000 0.218 193 P C 1.137 178.391 177.300 -0.077 0.000 1.148 193 P CA 1.768 64.785 63.100 -0.139 0.000 0.822 193 P CB 0.081 31.741 31.700 -0.067 0.000 0.784 194 S N -2.186 113.460 115.700 -0.090 0.000 2.561 194 S HA 0.013 4.482 4.470 -0.001 0.000 0.225 194 S C 1.407 175.999 174.600 -0.014 0.000 0.977 194 S CA 0.516 58.697 58.200 -0.032 0.000 0.926 194 S CB -0.891 62.295 63.200 -0.023 0.000 0.769 194 S HN 0.044 nan 8.310 nan 0.000 0.533 195 N N 0.936 119.622 118.700 -0.024 0.000 2.230 195 N HA 0.389 5.129 4.740 -0.001 0.000 0.202 195 N C -0.652 174.891 175.510 0.056 0.000 1.119 195 N CA 0.072 53.145 53.050 0.038 0.000 0.851 195 N CB 0.401 38.943 38.487 0.091 0.000 0.990 195 N HN 0.500 nan 8.380 nan 0.000 0.497 196 I N 1.544 122.125 120.570 0.018 0.000 2.382 196 I HA 0.307 4.476 4.170 -0.001 0.000 0.286 196 I C -0.497 175.647 176.117 0.046 0.000 1.002 196 I CA -0.488 60.831 61.300 0.031 0.000 1.135 196 I CB 1.501 39.502 38.000 0.001 0.000 1.288 196 I HN -0.316 nan 8.210 nan 0.000 0.448 197 L N 6.957 128.213 121.223 0.056 0.000 2.330 197 L HA 0.797 5.136 4.340 -0.001 0.000 0.271 197 L C -0.236 176.680 176.870 0.076 0.000 1.013 197 L CA -1.041 53.831 54.840 0.054 0.000 0.816 197 L CB 2.024 44.102 42.059 0.031 0.000 1.287 197 L HN 0.387 nan 8.230 nan 0.000 0.435 198 V N -0.925 119.049 119.914 0.101 0.000 3.141 198 V HA 0.789 4.908 4.120 -0.001 0.000 0.312 198 V C -1.200 174.957 176.094 0.106 0.000 1.157 198 V CA -0.655 61.752 62.300 0.178 0.000 1.041 198 V CB 2.061 34.108 31.823 0.373 0.000 1.071 198 V HN 0.986 nan 8.190 nan 0.000 0.441 199 N N -0.992 117.790 118.700 0.136 0.000 2.732 199 N HA 0.383 5.122 4.740 -0.001 0.000 0.259 199 N C 0.351 175.888 175.510 0.045 0.000 1.402 199 N CA -0.150 52.930 53.050 0.050 0.000 0.829 199 N CB 1.216 39.712 38.487 0.015 0.000 1.495 199 N HN 0.860 nan 8.380 nan 0.000 0.511 200 S N -0.702 115.003 115.700 0.009 0.000 2.507 200 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 200 S C 1.203 175.811 174.600 0.014 0.000 0.988 200 S CA 0.393 58.587 58.200 -0.010 0.000 0.944 200 S CB -0.389 62.807 63.200 -0.007 0.000 0.762 200 S HN 0.599 nan 8.310 nan 0.000 0.526 201 R N 0.681 121.206 120.500 0.042 0.000 2.299 201 R HA 0.213 4.552 4.340 -0.001 0.000 0.197 201 R C 1.524 177.881 176.300 0.095 0.000 0.971 201 R CA 0.502 56.634 56.100 0.054 0.000 1.030 201 R CB -0.234 30.094 30.300 0.047 0.000 0.932 201 R HN 0.613 nan 8.270 nan 0.000 0.477 202 G N 1.004 109.895 108.800 0.153 0.000 2.141 202 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.231 202 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.231 202 G C -0.307 174.818 174.900 0.376 0.000 0.984 202 G CA -0.241 45.075 45.100 0.361 0.000 0.660 202 G HN 0.370 nan 8.290 nan 0.000 0.525 203 E N -0.382 119.943 120.200 0.209 0.000 2.349 203 E HA 0.648 4.998 4.350 -0.001 0.000 0.265 203 E C 0.162 176.829 176.600 0.111 0.000 1.064 203 E CA -0.267 56.189 56.400 0.093 0.000 0.886 203 E CB 1.298 31.003 29.700 0.009 0.000 1.036 203 E HN 0.389 nan 8.360 nan 0.000 0.413 204 I N 1.954 122.541 120.570 0.029 0.000 2.499 204 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 204 I C -0.543 175.609 176.117 0.058 0.000 1.048 204 I CA -0.659 60.649 61.300 0.013 0.000 1.062 204 I CB 1.515 39.439 38.000 -0.126 0.000 1.238 204 I HN 0.259 nan 8.210 nan 0.000 0.426 205 K N 6.337 126.770 120.400 0.056 0.000 2.502 205 K HA 0.645 4.965 4.320 -0.001 0.000 0.257 205 K C -1.376 175.285 176.600 0.101 0.000 0.938 205 K CA -0.858 55.471 56.287 0.070 0.000 0.819 205 K CB 3.119 35.629 32.500 0.017 0.000 1.333 205 K HN 0.411 nan 8.250 nan 0.000 0.434 206 L N 1.122 122.439 121.223 0.156 0.000 2.375 206 L HA 0.532 4.871 4.340 -0.001 0.000 0.271 206 L C -0.093 176.984 176.870 0.345 0.000 1.107 206 L CA -0.766 54.231 54.840 0.261 0.000 0.806 206 L CB 1.243 43.507 42.059 0.341 0.000 1.146 206 L HN 0.645 nan 8.230 nan 0.000 0.447 207 C N 0.990 120.497 119.300 0.345 0.000 3.236 207 C HA 0.446 4.905 4.460 -0.001 0.000 0.312 207 C C -0.863 174.160 174.990 0.054 0.000 1.374 207 C CA -0.294 58.812 59.018 0.147 0.000 1.455 207 C CB 1.417 29.189 27.740 0.053 0.000 1.834 207 C HN 1.014 nan 8.230 nan 0.000 0.460 208 D N 0.805 121.035 120.400 -0.284 0.000 2.907 208 D HA -0.165 4.475 4.640 -0.001 0.000 0.226 208 D C -0.390 175.682 176.300 -0.379 0.000 1.141 208 D CA 1.633 55.473 54.000 -0.267 0.000 0.779 208 D CB -1.777 38.998 40.800 -0.042 0.000 1.095 208 D HN 0.570 nan 8.370 nan 0.000 0.430 209 F N -1.182 118.464 119.950 -0.508 0.000 2.380 209 F HA 0.616 5.143 4.527 -0.001 0.000 0.325 209 F C 1.496 177.112 175.800 -0.308 0.000 1.136 209 F CA -1.056 56.489 58.000 -0.758 0.000 1.171 209 F CB 0.728 39.273 39.000 -0.759 0.000 1.230 209 F HN -0.114 nan 8.300 nan 0.000 0.554 210 G N 1.289 110.095 108.800 0.009 0.000 3.008 210 G HA2 0.261 4.221 3.960 -0.001 0.000 0.272 210 G HA3 0.261 4.221 3.960 -0.001 0.000 0.272 210 G C 0.425 175.359 174.900 0.057 0.000 0.764 210 G CA -0.134 44.979 45.100 0.021 0.000 2.029 210 G HN 0.747 nan 8.290 nan 0.000 0.587 211 V N 1.521 121.447 119.914 0.019 0.000 2.951 211 V HA 0.154 4.273 4.120 -0.001 0.000 0.255 211 V C 1.396 177.478 176.094 -0.020 0.000 1.088 211 V CA 1.655 63.971 62.300 0.027 0.000 1.109 211 V CB 0.426 32.240 31.823 -0.015 0.000 0.724 211 V HN 0.531 nan 8.190 nan 0.000 0.471 212 S N -0.611 115.064 115.700 -0.043 0.000 2.640 212 S HA 0.513 4.982 4.470 -0.001 0.000 0.320 212 S C 1.131 175.727 174.600 -0.007 0.000 1.097 212 S CA -0.035 58.148 58.200 -0.027 0.000 1.092 212 S CB 1.203 64.377 63.200 -0.044 0.000 0.988 212 S HN 0.456 nan 8.310 nan 0.000 0.470 213 G N 3.034 111.839 108.800 0.008 0.000 2.440 213 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 213 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 213 G C 1.261 176.171 174.900 0.016 0.000 1.154 213 G CA 0.587 45.698 45.100 0.018 0.000 0.767 213 G HN 0.660 nan 8.290 nan 0.000 0.552 214 Q N -0.464 119.343 119.800 0.012 0.000 2.119 214 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 214 Q C 2.576 178.583 176.000 0.013 0.000 0.972 214 Q CA 0.796 56.608 55.803 0.014 0.000 0.847 214 Q CB -0.322 28.425 28.738 0.015 0.000 0.903 214 Q HN 0.470 nan 8.270 nan 0.000 0.433 215 L N 0.361 121.587 121.223 0.005 0.000 2.093 215 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 215 L C 2.032 178.904 176.870 0.003 0.000 1.085 215 L CA 1.264 56.104 54.840 0.000 0.000 0.755 215 L CB -0.469 41.577 42.059 -0.021 0.000 0.904 215 L HN 0.125 nan 8.230 nan 0.000 0.435 216 I N -0.308 120.266 120.570 0.006 0.000 2.179 216 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 216 I C 1.999 178.131 176.117 0.024 0.000 1.088 216 I CA 1.430 62.740 61.300 0.017 0.000 1.357 216 I CB -0.439 37.580 38.000 0.031 0.000 1.051 216 I HN 0.286 nan 8.210 nan 0.000 0.409 217 D N 0.282 120.697 120.400 0.025 0.000 2.103 217 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 217 D C 2.261 178.575 176.300 0.024 0.000 0.978 217 D CA 1.383 55.398 54.000 0.026 0.000 0.829 217 D CB -0.400 40.415 40.800 0.025 0.000 0.981 217 D HN 0.187 nan 8.370 nan 0.000 0.464 218 S N 0.213 115.927 115.700 0.023 0.000 2.528 218 S HA -0.059 4.410 4.470 -0.001 0.000 0.244 218 S C 1.852 176.469 174.600 0.029 0.000 0.982 218 S CA 0.749 58.966 58.200 0.027 0.000 0.953 218 S CB -0.046 63.172 63.200 0.030 0.000 0.754 218 S HN 0.296 nan 8.310 nan 0.000 0.529 219 M N -0.299 119.315 119.600 0.024 0.000 2.800 219 M HA 0.379 4.859 4.480 -0.001 0.000 0.257 219 M C 0.624 176.938 176.300 0.023 0.000 1.309 219 M CA 0.507 55.820 55.300 0.023 0.000 1.202 219 M CB 0.471 33.080 32.600 0.016 0.000 1.273 219 M HN 0.313 nan 8.290 nan 0.000 0.528 225 G N 1.617 110.431 108.800 0.023 0.000 2.420 225 G HA2 0.514 4.473 3.960 -0.001 0.000 0.284 225 G HA3 0.514 4.473 3.960 -0.001 0.000 0.284 225 G C 0.108 175.032 174.900 0.039 0.000 1.177 225 G CA 0.026 45.145 45.100 0.031 0.000 0.841 225 G HN 1.154 nan 8.290 nan 0.000 0.527 226 T N 0.009 114.592 114.554 0.049 0.000 2.946 226 T HA 0.007 4.357 4.350 -0.001 0.000 0.312 226 T C 1.496 176.239 174.700 0.071 0.000 1.066 226 T CA 0.408 62.537 62.100 0.047 0.000 1.138 226 T CB 0.177 69.072 68.868 0.044 0.000 1.014 226 T HN 0.528 nan 8.240 nan 0.000 0.544 227 R N 1.974 122.494 120.500 0.034 0.000 2.393 227 R HA 0.097 4.437 4.340 -0.001 0.000 0.244 227 R C 2.385 178.707 176.300 0.036 0.000 0.920 227 R CA 0.458 56.581 56.100 0.038 0.000 1.076 227 R CB 0.184 30.490 30.300 0.010 0.000 1.119 227 R HN 0.740 nan 8.270 nan 0.000 0.524 228 S N -0.472 115.215 115.700 -0.022 0.000 2.507 228 S HA -0.125 4.345 4.470 -0.001 0.000 0.235 228 S C 0.999 175.522 174.600 -0.127 0.000 0.988 228 S CA 0.745 58.854 58.200 -0.151 0.000 0.944 228 S CB -0.124 62.792 63.200 -0.475 0.000 0.762 228 S HN 0.384 nan 8.310 nan 0.000 0.526 229 Y N 0.820 121.235 120.300 0.191 0.000 2.507 229 Y HA 0.494 5.043 4.550 -0.001 0.000 0.254 229 Y C 0.884 176.961 175.900 0.294 0.000 1.171 229 Y CA -0.697 57.566 58.100 0.272 0.000 1.238 229 Y CB -0.104 38.464 38.460 0.181 0.000 1.148 229 Y HN 0.203 nan 8.280 nan 0.000 0.525 230 M N 0.968 120.720 119.600 0.254 0.000 2.233 230 M HA 0.141 4.621 4.480 -0.001 0.000 0.350 230 M C 0.723 176.938 176.300 -0.141 0.000 1.176 230 M CA -0.215 55.133 55.300 0.080 0.000 1.150 230 M CB 0.788 33.372 32.600 -0.027 0.000 1.530 230 M HN 0.215 nan 8.290 nan 0.000 0.459 231 S N 2.738 118.235 115.700 -0.338 0.000 2.584 231 S HA 0.178 4.648 4.470 -0.001 0.000 0.270 231 S C -2.025 172.146 174.600 -0.715 0.000 1.346 231 S CA -1.146 56.496 58.200 -0.929 0.000 1.018 231 S CB 0.156 63.072 63.200 -0.473 0.000 0.899 231 S HN 0.472 nan 8.310 nan 0.000 0.542 232 P HA -0.179 nan 4.420 nan 0.000 0.216 232 P C 1.661 178.772 177.300 -0.314 0.000 1.150 232 P CA 1.453 64.252 63.100 -0.501 0.000 0.837 232 P CB -0.130 31.277 31.700 -0.489 0.000 0.786 233 E N 0.894 120.928 120.200 -0.276 0.000 2.110 233 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 233 E C 1.988 178.485 176.600 -0.171 0.000 0.988 233 E CA 1.196 57.485 56.400 -0.186 0.000 0.804 233 E CB -0.840 28.814 29.700 -0.075 0.000 0.745 233 E HN 0.239 nan 8.360 nan 0.000 0.458 234 R N 0.307 120.685 120.500 -0.203 0.000 2.092 234 R HA 0.099 4.438 4.340 -0.001 0.000 0.231 234 R C 2.694 178.869 176.300 -0.210 0.000 1.119 234 R CA 0.983 56.925 56.100 -0.264 0.000 0.970 234 R CB -0.248 29.793 30.300 -0.432 0.000 0.864 234 R HN 0.223 nan 8.270 nan 0.000 0.440 235 L N 0.401 121.506 121.223 -0.196 0.000 2.291 235 L HA -0.126 4.213 4.340 -0.001 0.000 0.214 235 L C 2.025 178.827 176.870 -0.112 0.000 1.120 235 L CA 1.074 55.830 54.840 -0.140 0.000 0.799 235 L CB -0.131 41.846 42.059 -0.136 0.000 0.925 235 L HN 0.245 nan 8.230 nan 0.000 0.446 236 Q N -0.578 119.144 119.800 -0.130 0.000 2.319 236 Q HA 0.087 4.427 4.340 -0.001 0.000 0.202 236 Q C 1.265 177.207 176.000 -0.098 0.000 0.896 236 Q CA 0.493 56.229 55.803 -0.111 0.000 0.942 236 Q CB 0.750 29.407 28.738 -0.135 0.000 1.083 236 Q HN 0.557 nan 8.270 nan 0.000 0.510 237 G N 1.649 110.397 108.800 -0.087 0.000 2.148 237 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.254 237 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.254 237 G C 0.551 175.419 174.900 -0.053 0.000 0.981 237 G CA 0.890 45.965 45.100 -0.043 0.000 0.670 237 G HN 0.484 nan 8.290 nan 0.000 0.528 238 T N -1.724 112.744 114.554 -0.144 0.000 4.042 238 T HA 0.389 4.739 4.350 -0.001 0.000 0.252 238 T C 0.859 175.450 174.700 -0.181 0.000 0.951 238 T CA 0.413 62.333 62.100 -0.300 0.000 1.528 238 T CB 0.093 68.552 68.868 -0.681 0.000 2.404 238 T HN 0.607 nan 8.240 nan 0.000 0.398 239 H N 1.400 120.508 119.070 0.064 0.000 2.864 239 H HA 0.368 4.923 4.556 -0.001 0.000 0.281 239 H C -1.005 174.410 175.328 0.145 0.000 1.093 239 H CA -0.570 55.517 56.048 0.065 0.000 1.453 239 H CB -0.805 28.972 29.762 0.025 0.000 1.462 239 H HN 0.765 nan 8.280 nan 0.000 0.480 240 Y N 1.507 121.853 120.300 0.077 0.000 2.361 240 Y HA 0.533 5.083 4.550 -0.001 0.000 0.337 240 Y C -0.735 175.197 175.900 0.054 0.000 0.965 240 Y CA -0.950 57.182 58.100 0.053 0.000 1.091 240 Y CB 1.599 40.072 38.460 0.021 0.000 1.182 240 Y HN 0.680 nan 8.280 nan 0.000 0.450 241 S N 2.338 118.137 115.700 0.164 0.000 3.132 241 S HA 0.335 4.804 4.470 -0.001 0.000 0.322 241 S C 0.452 175.135 174.600 0.137 0.000 1.124 241 S CA -0.100 58.149 58.200 0.082 0.000 0.906 241 S CB 0.847 64.074 63.200 0.045 0.000 1.349 241 S HN 0.956 nan 8.310 nan 0.000 0.686 242 V N 1.697 121.666 119.914 0.093 0.000 2.720 242 V HA -0.140 3.980 4.120 -0.001 0.000 0.256 242 V C 2.314 178.469 176.094 0.102 0.000 1.082 242 V CA 2.050 64.408 62.300 0.097 0.000 1.101 242 V CB -1.077 30.784 31.823 0.063 0.000 0.693 242 V HN 0.707 nan 8.190 nan 0.000 0.479 243 Q N -0.250 119.609 119.800 0.098 0.000 2.152 243 Q HA -0.200 4.139 4.340 -0.001 0.000 0.206 243 Q C 2.476 178.559 176.000 0.139 0.000 0.985 243 Q CA 2.070 57.933 55.803 0.100 0.000 0.863 243 Q CB -0.851 27.941 28.738 0.090 0.000 0.904 243 Q HN 0.669 nan 8.270 nan 0.000 0.422 244 S N 0.601 116.399 115.700 0.162 0.000 2.399 244 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 244 S C 1.223 175.938 174.600 0.192 0.000 1.022 244 S CA 1.033 59.333 58.200 0.168 0.000 0.983 244 S CB 0.013 63.310 63.200 0.161 0.000 0.803 244 S HN 0.267 nan 8.310 nan 0.000 0.480 245 D N 0.995 121.492 120.400 0.161 0.000 2.183 245 D HA 0.036 4.675 4.640 -0.001 0.000 0.203 245 D C 1.785 178.145 176.300 0.099 0.000 0.969 245 D CA 0.652 54.728 54.000 0.126 0.000 0.842 245 D CB -0.237 40.629 40.800 0.110 0.000 0.957 245 D HN 0.432 nan 8.370 nan 0.000 0.484 246 I N 0.542 121.171 120.570 0.098 0.000 2.226 246 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 246 I C 2.477 178.621 176.117 0.046 0.000 1.100 246 I CA 0.741 62.067 61.300 0.043 0.000 1.374 246 I CB -0.089 37.923 38.000 0.019 0.000 1.057 246 I HN 0.196 nan 8.210 nan 0.000 0.413 247 W N 1.803 123.085 121.300 -0.030 0.000 2.335 247 W HA -0.229 4.431 4.660 -0.001 0.000 0.311 247 W C 2.446 178.963 176.519 -0.002 0.000 1.213 247 W CA 1.916 59.244 57.345 -0.028 0.000 1.274 247 W CB -0.523 28.934 29.460 -0.004 0.000 1.148 247 W HN 0.069 nan 8.180 nan 0.000 0.498 248 S N 1.152 117.001 115.700 0.249 0.000 2.368 248 S HA -0.273 4.197 4.470 -0.001 0.000 0.225 248 S C 1.927 176.528 174.600 0.001 0.000 1.030 248 S CA 1.832 60.147 58.200 0.192 0.000 0.999 248 S CB -0.713 62.608 63.200 0.201 0.000 0.844 248 S HN 0.413 nan 8.310 nan 0.000 0.459 249 M N 1.573 121.154 119.600 -0.031 0.000 2.086 249 M HA -0.086 4.393 4.480 -0.001 0.000 0.261 249 M C 2.146 178.387 176.300 -0.098 0.000 1.067 249 M CA 1.863 57.130 55.300 -0.055 0.000 1.116 249 M CB -0.738 31.846 32.600 -0.027 0.000 1.348 249 M HN 0.394 nan 8.290 nan 0.000 0.407 250 G N 0.769 109.450 108.800 -0.198 0.000 2.440 250 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 250 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 250 G C 1.306 176.002 174.900 -0.340 0.000 1.154 250 G CA 1.025 45.944 45.100 -0.301 0.000 0.767 250 G HN 0.465 nan 8.290 nan 0.000 0.552 251 L N 1.138 122.111 121.223 -0.416 0.000 2.093 251 L HA 0.067 4.406 4.340 -0.001 0.000 0.208 251 L C 2.863 179.687 176.870 -0.076 0.000 1.085 251 L CA 2.205 56.838 54.840 -0.345 0.000 0.755 251 L CB -0.696 41.157 42.059 -0.344 0.000 0.904 251 L HN 0.166 nan 8.230 nan 0.000 0.435 252 S N -0.330 115.380 115.700 0.017 0.000 2.368 252 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 252 S C 1.937 176.546 174.600 0.015 0.000 1.030 252 S CA 1.677 59.906 58.200 0.048 0.000 0.999 252 S CB -0.465 62.701 63.200 -0.057 0.000 0.844 252 S HN 0.462 nan 8.310 nan 0.000 0.459 253 L N 1.002 122.215 121.223 -0.015 0.000 2.046 253 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 253 L C 2.340 179.182 176.870 -0.047 0.000 1.077 253 L CA 0.846 55.704 54.840 0.030 0.000 0.747 253 L CB -0.715 41.408 42.059 0.108 0.000 0.896 253 L HN 0.193 nan 8.230 nan 0.000 0.432 254 V N -0.057 119.754 119.914 -0.172 0.000 2.343 254 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 254 V C 2.488 178.515 176.094 -0.112 0.000 1.051 254 V CA 2.046 64.202 62.300 -0.239 0.000 1.036 254 V CB -0.505 31.130 31.823 -0.314 0.000 0.654 254 V HN 0.529 nan 8.190 nan 0.000 0.451 255 E N -0.010 120.161 120.200 -0.050 0.000 2.051 255 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 255 E C 2.245 178.891 176.600 0.076 0.000 0.991 255 E CA 1.719 58.138 56.400 0.031 0.000 0.799 255 E CB -0.171 29.613 29.700 0.141 0.000 0.748 255 E HN 0.550 nan 8.360 nan 0.000 0.449 256 M N 0.127 119.775 119.600 0.081 0.000 2.229 256 M HA -0.080 4.400 4.480 -0.001 0.000 0.264 256 M C 2.409 178.794 176.300 0.143 0.000 1.063 256 M CA 1.251 56.618 55.300 0.112 0.000 1.114 256 M CB -0.064 32.596 32.600 0.101 0.000 1.387 256 M HN 0.230 nan 8.290 nan 0.000 0.420 257 A N 0.191 123.084 122.820 0.121 0.000 1.898 257 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 257 A C 2.092 179.900 177.584 0.373 0.000 1.181 257 A CA 1.799 53.953 52.037 0.196 0.000 0.620 257 A CB -0.812 18.093 19.000 -0.158 0.000 0.819 257 A HN 0.433 nan 8.150 nan 0.000 0.442 258 V N -4.187 115.877 119.914 0.250 0.000 3.354 258 V HA 0.509 4.629 4.120 -0.001 0.000 0.258 258 V C 1.434 177.618 176.094 0.150 0.000 1.159 258 V CA 1.023 63.532 62.300 0.349 0.000 1.125 258 V CB -0.540 31.461 31.823 0.297 0.000 0.774 258 V HN 1.560 nan 8.190 nan 0.000 0.464 259 G N 0.726 109.597 108.800 0.118 0.000 2.132 259 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.234 259 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.234 259 G C 0.175 175.115 174.900 0.066 0.000 0.989 259 G CA 0.406 45.552 45.100 0.075 0.000 0.676 259 G HN 1.026 nan 8.290 nan 0.000 0.522 260 R N -1.238 119.306 120.500 0.075 0.000 2.594 260 R HA 0.462 4.802 4.340 -0.001 0.000 0.265 260 R C -0.629 175.725 176.300 0.089 0.000 1.070 260 R CA -0.954 55.193 56.100 0.078 0.000 0.909 260 R CB 0.785 31.113 30.300 0.047 0.000 1.243 260 R HN 0.432 nan 8.270 nan 0.000 0.455 261 Y N 6.162 126.466 120.300 0.007 0.000 2.729 261 Y HA 0.106 4.656 4.550 -0.001 0.000 0.331 261 Y C -1.670 174.195 175.900 -0.058 0.000 1.208 261 Y CA -0.919 57.167 58.100 -0.024 0.000 1.521 261 Y CB 0.993 39.416 38.460 -0.061 0.000 1.233 261 Y HN 0.477 nan 8.280 nan 0.000 0.539 262 P HA 0.130 nan 4.420 nan 0.000 0.257 262 P C -0.640 176.420 177.300 -0.401 0.000 1.325 262 P CA 0.731 63.601 63.100 -0.383 0.000 0.850 262 P CB 0.115 31.622 31.700 -0.320 0.000 1.324 263 I N 2.676 122.921 120.570 -0.542 0.000 2.436 263 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 263 I C -2.292 173.688 176.117 -0.229 0.000 1.010 263 I CA -2.825 58.260 61.300 -0.358 0.000 1.098 263 I CB 2.816 40.654 38.000 -0.270 0.000 1.266 263 I HN -0.212 nan 8.210 nan 0.000 0.434 264 P HA 0.337 nan 4.420 nan 0.000 0.278 264 P C -2.703 174.447 177.300 -0.250 0.000 1.258 264 P CA -1.831 60.939 63.100 -0.549 0.000 0.811 264 P CB -0.025 31.277 31.700 -0.662 0.000 1.063 265 P HA 0.142 nan 4.420 nan 0.000 0.266 265 P C -2.409 174.861 177.300 -0.049 0.000 1.193 265 P CA -0.882 62.172 63.100 -0.077 0.000 0.770 265 P CB -1.469 30.219 31.700 -0.021 0.000 0.836 266 P HA 0.139 nan 4.420 nan 0.000 0.271 266 P C -0.215 177.093 177.300 0.013 0.000 1.220 266 P CA 0.288 63.390 63.100 0.003 0.000 0.768 266 P CB 0.310 32.033 31.700 0.039 0.000 0.848 267 D N 1.452 121.859 120.400 0.012 0.000 2.360 267 D HA 0.079 4.718 4.640 -0.001 0.000 0.242 267 D C 1.518 177.834 176.300 0.026 0.000 1.184 267 D CA -0.150 53.860 54.000 0.016 0.000 0.930 267 D CB 0.679 41.486 40.800 0.012 0.000 1.161 267 D HN 0.255 nan 8.370 nan 0.000 0.447 268 A N 1.654 124.488 122.820 0.024 0.000 1.958 268 A HA -0.252 4.068 4.320 -0.001 0.000 0.221 268 A C 1.773 179.378 177.584 0.035 0.000 1.178 268 A CA 1.590 53.644 52.037 0.028 0.000 0.642 268 A CB -0.312 18.701 19.000 0.020 0.000 0.816 268 A HN 0.468 nan 8.150 nan 0.000 0.453 269 K N -0.648 119.769 120.400 0.028 0.000 2.366 269 K HA -0.044 4.275 4.320 -0.001 0.000 0.198 269 K C 1.651 178.270 176.600 0.031 0.000 1.044 269 K CA 1.037 57.340 56.287 0.027 0.000 0.973 269 K CB -0.028 32.483 32.500 0.018 0.000 0.767 269 K HN 0.692 nan 8.250 nan 0.000 0.475 270 E N 0.884 121.105 120.200 0.034 0.000 2.112 270 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 270 E C 2.011 178.650 176.600 0.065 0.000 0.979 270 E CA 0.535 56.957 56.400 0.035 0.000 0.814 270 E CB 0.009 29.726 29.700 0.028 0.000 0.762 270 E HN 0.166 nan 8.360 nan 0.000 0.460 271 L N 1.259 122.541 121.223 0.098 0.000 2.093 271 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 271 L C 2.687 179.670 176.870 0.188 0.000 1.085 271 L CA 0.988 55.940 54.840 0.188 0.000 0.755 271 L CB -0.210 41.943 42.059 0.156 0.000 0.904 271 L HN 0.179 nan 8.230 nan 0.000 0.435 272 E N 0.694 120.957 120.200 0.105 0.000 2.077 272 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 272 E C 2.195 178.833 176.600 0.064 0.000 0.989 272 E CA 1.249 57.698 56.400 0.082 0.000 0.800 272 E CB 0.011 29.740 29.700 0.049 0.000 0.746 272 E HN 0.517 nan 8.360 nan 0.000 0.452 273 L N -0.262 120.985 121.223 0.040 0.000 2.179 273 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 273 L C 2.693 179.544 176.870 -0.031 0.000 1.096 273 L CA 0.527 55.371 54.840 0.007 0.000 0.779 273 L CB -0.322 41.736 42.059 -0.002 0.000 0.922 273 L HN 0.120 nan 8.230 nan 0.000 0.443 274 M N -0.710 118.867 119.600 -0.040 0.000 2.077 274 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 274 M C 1.518 177.556 176.300 -0.437 0.000 1.070 274 M CA 2.178 57.330 55.300 -0.247 0.000 1.125 274 M CB -0.081 32.388 32.600 -0.219 0.000 1.339 274 M HN 0.137 nan 8.290 nan 0.000 0.409 275 F N -2.072 117.884 119.950 0.011 0.000 2.746 275 F HA 0.389 4.916 4.527 -0.001 0.000 0.313 275 F C 1.517 177.309 175.800 -0.014 0.000 1.095 275 F CA 0.379 58.374 58.000 -0.008 0.000 1.224 275 F CB 0.397 39.379 39.000 -0.030 0.000 1.060 275 F HN 0.285 nan 8.300 nan 0.000 0.584 276 G N 0.116 109.006 108.800 0.151 0.000 2.176 276 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.253 276 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.253 276 G C 0.075 175.024 174.900 0.083 0.000 0.979 276 G CA -0.126 45.026 45.100 0.086 0.000 0.641 276 G HN 0.927 nan 8.290 nan 0.000 0.530 308 M N 1.352 120.888 119.600 -0.108 0.000 2.238 308 M HA 0.455 4.934 4.480 -0.001 0.000 0.350 308 M C 0.606 176.770 176.300 -0.227 0.000 1.321 308 M CA 0.108 55.316 55.300 -0.153 0.000 1.097 308 M CB 0.622 33.136 32.600 -0.145 0.000 1.713 308 M HN 0.575 nan 8.290 nan 0.000 0.455 309 A N 3.187 125.791 122.820 -0.360 0.000 2.386 309 A HA 0.162 4.481 4.320 -0.001 0.000 0.248 309 A C 0.956 178.153 177.584 -0.645 0.000 1.082 309 A CA -0.541 51.154 52.037 -0.571 0.000 0.789 309 A CB 0.189 18.598 19.000 -0.985 0.000 1.025 309 A HN 0.976 nan 8.150 nan 0.000 0.490 310 I N 1.069 121.356 120.570 -0.472 0.000 2.145 310 I HA -0.312 3.857 4.170 -0.001 0.000 0.244 310 I C 1.890 177.878 176.117 -0.216 0.000 1.075 310 I CA 2.484 63.628 61.300 -0.261 0.000 1.332 310 I CB -0.614 37.328 38.000 -0.098 0.000 1.033 310 I HN 0.740 nan 8.210 nan 0.000 0.410 311 F N -0.083 119.863 119.950 -0.007 0.000 2.293 311 F HA -0.031 4.495 4.527 -0.001 0.000 0.300 311 F C 2.190 178.002 175.800 0.019 0.000 1.086 311 F CA 1.168 59.169 58.000 0.002 0.000 1.375 311 F CB -1.492 37.508 39.000 -0.001 0.000 1.045 311 F HN 0.108 nan 8.300 nan 0.000 0.516 312 E N 0.808 120.840 120.200 -0.280 0.000 2.072 312 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 312 E C 2.109 178.711 176.600 0.003 0.000 0.982 312 E CA 1.065 57.418 56.400 -0.077 0.000 0.803 312 E CB -0.310 29.279 29.700 -0.184 0.000 0.755 312 E HN 0.385 nan 8.360 nan 0.000 0.453 313 L N 0.959 122.140 121.223 -0.070 0.000 2.046 313 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 313 L C 1.904 178.828 176.870 0.090 0.000 1.077 313 L CA 1.592 56.440 54.840 0.013 0.000 0.747 313 L CB -0.281 41.747 42.059 -0.052 0.000 0.896 313 L HN 0.122 nan 8.230 nan 0.000 0.432 314 L N -0.721 120.534 121.223 0.053 0.000 2.093 314 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 314 L C 2.263 179.172 176.870 0.066 0.000 1.085 314 L CA 1.448 56.323 54.840 0.058 0.000 0.755 314 L CB -0.794 41.289 42.059 0.040 0.000 0.904 314 L HN 0.335 nan 8.230 nan 0.000 0.435 315 D N -0.461 119.990 120.400 0.084 0.000 2.117 315 D HA -0.264 4.376 4.640 -0.001 0.000 0.197 315 D C 2.098 178.437 176.300 0.065 0.000 0.987 315 D CA 1.184 55.224 54.000 0.065 0.000 0.829 315 D CB -0.065 40.786 40.800 0.085 0.000 0.961 315 D HN 0.234 nan 8.370 nan 0.000 0.460 316 Y N 0.807 121.111 120.300 0.008 0.000 2.128 316 Y HA -0.178 4.372 4.550 -0.001 0.000 0.284 316 Y C 2.142 178.052 175.900 0.017 0.000 1.154 316 Y CA 1.687 59.794 58.100 0.012 0.000 1.149 316 Y CB -0.303 38.166 38.460 0.014 0.000 0.976 316 Y HN 0.046 nan 8.280 nan 0.000 0.505 317 I N -1.262 119.450 120.570 0.237 0.000 2.208 317 I HA -0.340 3.829 4.170 -0.001 0.000 0.245 317 I C 2.144 178.257 176.117 -0.006 0.000 1.097 317 I CA 1.392 62.790 61.300 0.164 0.000 1.363 317 I CB -0.567 37.517 38.000 0.139 0.000 1.051 317 I HN 0.086 nan 8.210 nan 0.000 0.413 318 V N 0.888 120.774 119.914 -0.047 0.000 2.453 318 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 318 V C 1.880 177.916 176.094 -0.097 0.000 1.048 318 V CA 1.741 63.982 62.300 -0.097 0.000 1.049 318 V CB -0.633 31.142 31.823 -0.080 0.000 0.672 318 V HN 0.463 nan 8.190 nan 0.000 0.457 319 N N -0.899 117.734 118.700 -0.111 0.000 2.388 319 N HA 0.052 4.792 4.740 -0.001 0.000 0.176 319 N C 0.700 176.092 175.510 -0.195 0.000 1.062 319 N CA 0.334 53.301 53.050 -0.139 0.000 0.895 319 N CB 0.400 38.809 38.487 -0.130 0.000 1.018 319 N HN 0.462 nan 8.380 nan 0.000 0.456 320 E N 0.964 120.990 120.200 -0.290 0.000 2.232 320 E HA 0.436 4.786 4.350 -0.001 0.000 0.265 320 E C -2.300 174.228 176.600 -0.121 0.000 1.001 320 E CA -2.051 54.145 56.400 -0.339 0.000 0.870 320 E CB 0.440 29.610 29.700 -0.884 0.000 1.175 320 E HN -0.062 nan 8.360 nan 0.000 0.407 321 P HA 0.129 nan 4.420 nan 0.000 0.272 321 P C -2.287 175.062 177.300 0.083 0.000 1.223 321 P CA -0.816 62.293 63.100 0.014 0.000 0.784 321 P CB -0.271 31.431 31.700 0.003 0.000 0.923 322 P HA 0.176 nan 4.420 nan 0.000 0.272 322 P C -2.388 174.918 177.300 0.010 0.000 1.230 322 P CA -1.157 62.025 63.100 0.137 0.000 0.788 322 P CB -0.801 30.978 31.700 0.132 0.000 0.949 323 P HA 0.205 nan 4.420 nan 0.000 0.272 323 P C -0.508 176.685 177.300 -0.179 0.000 1.240 323 P CA 0.013 63.038 63.100 -0.125 0.000 0.791 323 P CB 0.659 32.234 31.700 -0.208 0.000 0.978 324 K N -0.019 120.277 120.400 -0.172 0.000 2.533 324 K HA 0.530 4.849 4.320 -0.001 0.000 0.272 324 K C -0.778 175.689 176.600 -0.223 0.000 0.985 324 K CA -1.094 55.067 56.287 -0.210 0.000 0.876 324 K CB 0.896 33.306 32.500 -0.150 0.000 1.452 324 K HN 0.180 nan 8.250 nan 0.000 0.439 325 L N 1.847 122.892 121.223 -0.297 0.000 2.436 325 L HA 0.336 4.675 4.340 -0.001 0.000 0.265 325 L C -1.829 174.966 176.870 -0.124 0.000 1.168 325 L CA -1.920 52.743 54.840 -0.296 0.000 0.815 325 L CB 0.404 42.145 42.059 -0.530 0.000 1.109 325 L HN 0.581 nan 8.230 nan 0.000 0.462 326 P HA 0.084 nan 4.420 nan 0.000 0.275 326 P C -0.730 176.553 177.300 -0.029 0.000 1.228 326 P CA -0.456 62.617 63.100 -0.045 0.000 0.786 326 P CB 1.116 32.758 31.700 -0.096 0.000 0.927 327 S N 0.511 116.181 115.700 -0.049 0.000 2.645 327 S HA 0.476 4.946 4.470 -0.001 0.000 0.266 327 S C 1.288 175.843 174.600 -0.076 0.000 1.258 327 S CA 0.270 58.446 58.200 -0.040 0.000 0.990 327 S CB 0.089 63.268 63.200 -0.035 0.000 0.967 327 S HN 0.924 nan 8.310 nan 0.000 0.556 328 G N -0.660 108.102 108.800 -0.064 0.000 2.184 328 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 328 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 328 G C 0.559 175.357 174.900 -0.169 0.000 0.975 328 G CA 0.911 45.955 45.100 -0.092 0.000 0.642 328 G HN 1.896 nan 8.290 nan 0.000 0.536 329 V N -4.721 115.026 119.914 -0.279 0.000 3.539 329 V HA 0.718 4.837 4.120 -0.001 0.000 0.262 329 V C 0.711 176.408 176.094 -0.662 0.000 1.381 329 V CA 0.105 62.088 62.300 -0.528 0.000 1.060 329 V CB -0.105 31.205 31.823 -0.855 0.000 0.842 329 V HN 0.221 nan 8.190 nan 0.000 0.445 330 F N 2.195 122.098 119.950 -0.079 0.000 2.538 330 F HA 0.763 5.290 4.527 -0.001 0.000 0.325 330 F C 0.972 176.795 175.800 0.039 0.000 1.066 330 F CA -0.548 57.472 58.000 0.033 0.000 0.946 330 F CB 1.859 40.886 39.000 0.045 0.000 1.199 330 F HN 0.119 nan 8.300 nan 0.000 0.473 331 S N 1.692 117.560 115.700 0.280 0.000 2.576 331 S HA 0.151 4.621 4.470 -0.001 0.000 0.272 331 S C 1.000 175.698 174.600 0.164 0.000 1.352 331 S CA -0.559 57.751 58.200 0.182 0.000 1.021 331 S CB 0.425 63.739 63.200 0.191 0.000 0.887 331 S HN 0.682 nan 8.310 nan 0.000 0.542 332 L N 0.921 122.210 121.223 0.111 0.000 2.141 332 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 332 L C 2.789 179.731 176.870 0.119 0.000 1.094 332 L CA 1.373 56.264 54.840 0.085 0.000 0.763 332 L CB -0.640 41.456 42.059 0.061 0.000 0.908 332 L HN 0.800 nan 8.230 nan 0.000 0.437 333 E N -0.317 119.988 120.200 0.176 0.000 2.077 333 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 333 E C 2.017 178.760 176.600 0.238 0.000 0.989 333 E CA 1.268 57.837 56.400 0.280 0.000 0.800 333 E CB -0.150 29.753 29.700 0.337 0.000 0.746 333 E HN 0.315 nan 8.360 nan 0.000 0.452 334 F N 2.156 122.006 119.950 -0.167 0.000 2.134 334 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 334 F C 2.071 177.645 175.800 -0.377 0.000 1.097 334 F CA 1.565 59.153 58.000 -0.686 0.000 1.264 334 F CB -0.356 38.272 39.000 -0.620 0.000 1.001 334 F HN -0.058 nan 8.300 nan 0.000 0.479 335 Q N -0.530 119.140 119.800 -0.215 0.000 2.124 335 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 335 Q C 1.865 177.746 176.000 -0.199 0.000 0.977 335 Q CA 1.945 57.566 55.803 -0.303 0.000 0.850 335 Q CB -0.422 28.234 28.738 -0.137 0.000 0.901 335 Q HN 0.490 nan 8.270 nan 0.000 0.429 336 D N -0.166 120.214 120.400 -0.035 0.000 2.144 336 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 336 D C 1.482 177.779 176.300 -0.005 0.000 0.978 336 D CA 0.660 54.692 54.000 0.053 0.000 0.833 336 D CB -0.052 40.870 40.800 0.204 0.000 0.961 336 D HN 0.163 nan 8.370 nan 0.000 0.470 337 F N 0.849 120.614 119.950 -0.308 0.000 2.069 337 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 337 F C 2.262 177.821 175.800 -0.402 0.000 1.113 337 F CA 2.071 59.698 58.000 -0.622 0.000 1.214 337 F CB -0.741 37.892 39.000 -0.611 0.000 0.978 337 F HN 0.024 nan 8.300 nan 0.000 0.474 338 V N -0.535 119.149 119.914 -0.385 0.000 2.343 338 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 338 V C 2.140 177.988 176.094 -0.410 0.000 1.051 338 V CA 2.278 64.292 62.300 -0.477 0.000 1.036 338 V CB -1.266 30.209 31.823 -0.580 0.000 0.654 338 V HN 0.352 nan 8.190 nan 0.000 0.451 339 N N 1.186 119.698 118.700 -0.312 0.000 2.104 339 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 339 N C 1.812 177.210 175.510 -0.187 0.000 1.024 339 N CA 2.058 54.979 53.050 -0.215 0.000 0.853 339 N CB -0.474 37.930 38.487 -0.139 0.000 1.008 339 N HN 0.619 nan 8.380 nan 0.000 0.424 340 K N -0.349 119.925 120.400 -0.210 0.000 2.283 340 K HA 0.064 4.383 4.320 -0.001 0.000 0.202 340 K C 1.750 178.222 176.600 -0.214 0.000 1.048 340 K CA 0.552 56.738 56.287 -0.168 0.000 0.948 340 K CB 0.024 32.449 32.500 -0.125 0.000 0.742 340 K HN 0.225 nan 8.250 nan 0.000 0.458 341 C N 0.351 119.443 119.300 -0.347 0.000 2.485 341 C HA 0.101 4.561 4.460 -0.001 0.000 0.277 341 C C 1.913 176.798 174.990 -0.174 0.000 1.376 341 C CA 0.220 59.056 59.018 -0.304 0.000 1.759 341 C CB -0.398 27.080 27.740 -0.437 0.000 1.970 341 C HN 0.377 nan 8.230 nan 0.000 0.509 342 L N 0.282 121.377 121.223 -0.213 0.000 2.667 342 L HA 0.281 4.620 4.340 -0.001 0.000 0.232 342 L C 0.287 177.230 176.870 0.122 0.000 1.138 342 L CA 0.044 54.768 54.840 -0.192 0.000 0.921 342 L CB -0.181 41.615 42.059 -0.438 0.000 1.180 342 L HN 0.253 nan 8.230 nan 0.000 0.487 343 I N 1.153 121.773 120.570 0.083 0.000 2.742 343 I HA -0.126 4.044 4.170 -0.001 0.000 0.287 343 I C 1.417 177.647 176.117 0.189 0.000 1.186 343 I CA 0.326 61.688 61.300 0.104 0.000 1.417 343 I CB 0.641 38.667 38.000 0.043 0.000 1.377 343 I HN 0.227 nan 8.210 nan 0.000 0.556 344 K N 3.728 124.226 120.400 0.164 0.000 2.147 344 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 344 K C 0.805 177.423 176.600 0.031 0.000 1.049 344 K CA 0.829 57.166 56.287 0.084 0.000 0.936 344 K CB -0.301 32.212 32.500 0.021 0.000 0.722 344 K HN 0.508 nan 8.250 nan 0.000 0.446 345 N N 2.135 120.862 118.700 0.046 0.000 2.401 345 N HA 0.021 4.761 4.740 -0.001 0.000 0.255 345 N C -1.859 173.680 175.510 0.048 0.000 1.110 345 N CA -2.081 50.993 53.050 0.041 0.000 0.949 345 N CB 1.153 39.655 38.487 0.025 0.000 1.110 345 N HN -0.127 nan 8.380 nan 0.000 0.490 346 P HA -0.124 nan 4.420 nan 0.000 0.221 346 P C 0.652 177.967 177.300 0.026 0.000 1.145 346 P CA 0.879 64.018 63.100 0.065 0.000 0.795 346 P CB 0.224 31.988 31.700 0.107 0.000 0.775 347 A N 0.264 123.078 122.820 -0.009 0.000 2.014 347 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 347 A C 2.132 179.710 177.584 -0.010 0.000 1.163 347 A CA 1.163 53.183 52.037 -0.029 0.000 0.652 347 A CB -0.792 18.169 19.000 -0.065 0.000 0.808 347 A HN 0.177 nan 8.150 nan 0.000 0.449 348 E N -0.753 119.448 120.200 0.001 0.000 2.276 348 E HA 0.021 4.371 4.350 -0.001 0.000 0.193 348 E C 1.063 177.669 176.600 0.010 0.000 0.983 348 E CA -0.380 56.022 56.400 0.005 0.000 0.861 348 E CB 0.039 29.743 29.700 0.007 0.000 0.817 348 E HN 0.495 nan 8.360 nan 0.000 0.485 349 R N 1.584 122.097 120.500 0.021 0.000 2.640 349 R HA 0.098 4.437 4.340 -0.001 0.000 0.270 349 R C -0.253 176.048 176.300 0.002 0.000 1.024 349 R CA -0.013 56.099 56.100 0.019 0.000 1.085 349 R CB 0.429 30.762 30.300 0.055 0.000 0.963 349 R HN -0.038 nan 8.270 nan 0.000 0.426 350 A N 3.482 126.288 122.820 -0.024 0.000 2.492 350 A HA 0.055 4.374 4.320 -0.001 0.000 0.236 350 A C -0.392 177.185 177.584 -0.012 0.000 1.078 350 A CA 0.068 52.094 52.037 -0.019 0.000 0.773 350 A CB 0.149 19.124 19.000 -0.041 0.000 1.023 350 A HN 0.894 nan 8.150 nan 0.000 0.504 351 D N -0.166 120.238 120.400 0.006 0.000 2.449 351 D HA 0.401 5.041 4.640 -0.001 0.000 0.250 351 D C 0.892 177.203 176.300 0.020 0.000 1.050 351 D CA -0.733 53.275 54.000 0.013 0.000 1.024 351 D CB 0.240 41.049 40.800 0.015 0.000 1.218 351 D HN 0.242 nan 8.370 nan 0.000 0.566 352 L N -0.621 120.616 121.223 0.023 0.000 2.043 352 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 352 L C 2.493 179.388 176.870 0.040 0.000 1.075 352 L CA 1.700 56.559 54.840 0.031 0.000 0.752 352 L CB -0.546 41.528 42.059 0.025 0.000 0.891 352 L HN 0.535 nan 8.230 nan 0.000 0.432 353 K N 0.046 120.465 120.400 0.032 0.000 2.057 353 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 353 K C 2.135 178.765 176.600 0.050 0.000 1.049 353 K CA 1.405 57.712 56.287 0.033 0.000 0.931 353 K CB 0.007 32.520 32.500 0.022 0.000 0.714 353 K HN 0.340 nan 8.250 nan 0.000 0.440 354 Q N 0.212 120.045 119.800 0.055 0.000 2.123 354 Q HA -0.067 4.272 4.340 -0.001 0.000 0.199 354 Q C 2.180 178.263 176.000 0.138 0.000 0.966 354 Q CA 1.211 57.061 55.803 0.077 0.000 0.845 354 Q CB 0.018 28.793 28.738 0.062 0.000 0.907 354 Q HN 0.332 nan 8.270 nan 0.000 0.439 355 L N -0.221 121.084 121.223 0.136 0.000 2.093 355 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 355 L C 2.391 179.426 176.870 0.276 0.000 1.085 355 L CA 0.568 55.554 54.840 0.243 0.000 0.755 355 L CB -0.201 41.952 42.059 0.157 0.000 0.904 355 L HN 0.314 nan 8.230 nan 0.000 0.435 356 M N -0.102 119.588 119.600 0.150 0.000 2.346 356 M HA -0.119 4.361 4.480 -0.001 0.000 0.263 356 M C 1.458 177.808 176.300 0.084 0.000 1.064 356 M CA 1.422 56.777 55.300 0.091 0.000 1.083 356 M CB -0.018 32.608 32.600 0.043 0.000 1.399 356 M HN 0.171 nan 8.290 nan 0.000 0.435 357 V N -3.239 116.740 119.914 0.109 0.000 3.319 357 V HA 0.228 4.348 4.120 -0.001 0.000 0.317 357 V C 0.705 176.867 176.094 0.113 0.000 1.411 357 V CA -0.657 61.691 62.300 0.080 0.000 1.112 357 V CB -1.433 30.416 31.823 0.044 0.000 1.031 357 V HN 0.294 nan 8.190 nan 0.000 0.448 358 H N 1.315 120.460 119.070 0.126 0.000 2.871 358 H HA 0.378 4.934 4.556 -0.001 0.000 0.355 358 H C 1.552 176.961 175.328 0.135 0.000 1.092 358 H CA 0.794 56.951 56.048 0.182 0.000 1.420 358 H CB 2.073 32.066 29.762 0.386 0.000 1.400 358 H HN 0.310 nan 8.280 nan 0.000 0.604 359 A N 5.389 128.103 122.820 -0.175 0.000 1.927 359 A HA -0.283 4.036 4.320 -0.001 0.000 0.220 359 A C 2.183 179.900 177.584 0.222 0.000 1.185 359 A CA 1.836 53.878 52.037 0.008 0.000 0.639 359 A CB -0.947 18.018 19.000 -0.059 0.000 0.820 359 A HN 0.767 nan 8.150 nan 0.000 0.451 360 F N 0.480 120.666 119.950 0.394 0.000 2.186 360 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 360 F C 1.893 177.621 175.800 -0.119 0.000 1.090 360 F CA 1.196 59.251 58.000 0.091 0.000 1.307 360 F CB -0.100 38.887 39.000 -0.022 0.000 1.019 360 F HN 0.147 nan 8.300 nan 0.000 0.489 361 I N 0.691 121.160 120.570 -0.168 0.000 2.286 361 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 361 I C 2.222 178.204 176.117 -0.226 0.000 1.104 361 I CA 1.260 62.366 61.300 -0.323 0.000 1.397 361 I CB -1.304 36.637 38.000 -0.098 0.000 1.072 361 I HN 0.186 nan 8.210 nan 0.000 0.417 362 K N 0.236 120.578 120.400 -0.097 0.000 2.057 362 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 362 K C 2.249 178.777 176.600 -0.120 0.000 1.049 362 K CA 1.063 57.298 56.287 -0.085 0.000 0.931 362 K CB -0.182 32.297 32.500 -0.035 0.000 0.714 362 K HN 0.206 nan 8.250 nan 0.000 0.440 363 R N 0.937 121.360 120.500 -0.129 0.000 2.073 363 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 363 R C 2.281 178.448 176.300 -0.221 0.000 1.134 363 R CA 1.812 57.833 56.100 -0.132 0.000 0.952 363 R CB -0.096 30.156 30.300 -0.081 0.000 0.850 363 R HN 0.047 nan 8.270 nan 0.000 0.433 364 S N 0.729 116.191 115.700 -0.397 0.000 2.382 364 S HA -0.139 4.330 4.470 -0.001 0.000 0.228 364 S C 1.367 175.791 174.600 -0.293 0.000 1.027 364 S CA 1.359 59.286 58.200 -0.454 0.000 0.991 364 S CB -0.327 62.407 63.200 -0.777 0.000 0.823 364 S HN 0.390 nan 8.310 nan 0.000 0.469 365 D N 1.434 121.685 120.400 -0.248 0.000 2.178 365 D HA 0.001 4.640 4.640 -0.001 0.000 0.201 365 D C 1.871 178.102 176.300 -0.115 0.000 0.980 365 D CA 1.097 54.999 54.000 -0.163 0.000 0.842 365 D CB -0.210 40.511 40.800 -0.132 0.000 0.948 365 D HN 0.364 nan 8.370 nan 0.000 0.472 366 A N 0.074 122.827 122.820 -0.111 0.000 2.067 366 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 366 A C 1.032 178.572 177.584 -0.072 0.000 1.156 366 A CA 0.268 52.259 52.037 -0.077 0.000 0.683 366 A CB -0.167 18.794 19.000 -0.065 0.000 0.808 366 A HN 0.181 nan 8.150 nan 0.000 0.455 367 E N 1.297 121.438 120.200 -0.097 0.000 2.373 367 E HA 0.168 4.518 4.350 -0.001 0.000 0.267 367 E C -0.673 175.890 176.600 -0.062 0.000 1.032 367 E CA -0.099 56.252 56.400 -0.081 0.000 0.889 367 E CB 0.445 30.079 29.700 -0.110 0.000 0.984 367 E HN 0.267 nan 8.360 nan 0.000 0.425 368 E N 2.455 122.632 120.200 -0.038 0.000 2.028 368 E HA 0.183 4.532 4.350 -0.001 0.000 0.266 368 E C -0.981 175.614 176.600 -0.010 0.000 0.962 368 E CA -0.305 56.083 56.400 -0.019 0.000 0.784 368 E CB 0.975 30.670 29.700 -0.008 0.000 1.114 368 E HN 0.110 nan 8.360 nan 0.000 0.414 369 V N 2.521 122.430 119.914 -0.008 0.000 2.398 369 V HA 0.064 4.184 4.120 -0.001 0.000 0.286 369 V C 0.242 176.378 176.094 0.070 0.000 1.026 369 V CA -0.788 61.519 62.300 0.012 0.000 0.868 369 V CB 1.715 33.522 31.823 -0.027 0.000 0.982 369 V HN 0.422 nan 8.190 nan 0.000 0.443 370 D N 3.592 124.045 120.400 0.089 0.000 2.558 370 D HA 0.068 4.707 4.640 -0.001 0.000 0.221 370 D C 0.792 177.200 176.300 0.179 0.000 1.143 370 D CA -0.274 53.795 54.000 0.114 0.000 1.010 370 D CB 0.060 40.910 40.800 0.084 0.000 1.068 370 D HN 0.409 nan 8.370 nan 0.000 0.511 371 F N 3.165 123.159 119.950 0.073 0.000 2.102 371 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 371 F C 2.011 177.929 175.800 0.197 0.000 1.105 371 F CA 1.702 59.776 58.000 0.125 0.000 1.239 371 F CB -0.315 38.720 39.000 0.058 0.000 0.991 371 F HN 0.324 nan 8.300 nan 0.000 0.474 372 A N 0.289 123.081 122.820 -0.048 0.000 1.902 372 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 372 A C 2.512 180.022 177.584 -0.123 0.000 1.181 372 A CA 1.719 53.662 52.037 -0.157 0.000 0.623 372 A CB -1.809 17.181 19.000 -0.017 0.000 0.818 372 A HN 0.528 nan 8.150 nan 0.000 0.443 373 G N -1.620 107.164 108.800 -0.025 0.000 2.404 373 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.215 373 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.215 373 G C 1.401 176.288 174.900 -0.022 0.000 1.174 373 G CA 1.047 46.138 45.100 -0.015 0.000 0.780 373 G HN 0.710 nan 8.290 nan 0.000 0.537 374 W N 0.920 122.143 121.300 -0.128 0.000 2.333 374 W HA -0.066 4.594 4.660 -0.001 0.000 0.316 374 W C 2.225 178.637 176.519 -0.178 0.000 1.215 374 W CA 1.536 58.812 57.345 -0.115 0.000 1.278 374 W CB -0.467 28.955 29.460 -0.064 0.000 1.154 374 W HN 0.156 nan 8.180 nan 0.000 0.486 375 L N 0.829 121.891 121.223 -0.268 0.000 1.994 375 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 375 L C 2.415 179.027 176.870 -0.431 0.000 1.071 375 L CA 2.457 56.997 54.840 -0.499 0.000 0.745 375 L CB -1.456 40.289 42.059 -0.522 0.000 0.892 375 L HN 0.174 nan 8.230 nan 0.000 0.431 376 C N -1.048 118.078 119.300 -0.290 0.000 2.413 376 C HA -0.134 4.325 4.460 -0.001 0.000 0.276 376 C C 2.920 177.776 174.990 -0.222 0.000 1.248 376 C CA 1.182 60.077 59.018 -0.205 0.000 1.742 376 C CB -1.185 26.476 27.740 -0.132 0.000 2.017 376 C HN 0.650 nan 8.230 nan 0.000 0.481 377 S N 0.238 115.782 115.700 -0.259 0.000 2.382 377 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 377 S C 1.898 176.308 174.600 -0.316 0.000 1.027 377 S CA 1.996 60.049 58.200 -0.245 0.000 0.991 377 S CB -0.460 62.600 63.200 -0.233 0.000 0.823 377 S HN 0.722 nan 8.310 nan 0.000 0.469 378 T N 2.665 116.910 114.554 -0.516 0.000 2.851 378 T HA 0.093 4.442 4.350 -0.001 0.000 0.262 378 T C 1.752 176.255 174.700 -0.328 0.000 1.043 378 T CA 1.195 62.974 62.100 -0.535 0.000 1.140 378 T CB -0.289 67.957 68.868 -1.036 0.000 0.872 378 T HN 0.661 nan 8.240 nan 0.000 0.446 379 I N -1.375 119.020 120.570 -0.291 0.000 3.883 379 I HA 0.493 4.662 4.170 -0.001 0.000 0.326 379 I C 1.299 177.341 176.117 -0.124 0.000 1.283 379 I CA 0.069 61.266 61.300 -0.173 0.000 1.161 379 I CB -0.367 37.552 38.000 -0.135 0.000 1.012 379 I HN 0.273 nan 8.210 nan 0.000 0.421 380 G N 2.571 111.287 108.800 -0.139 0.000 2.198 380 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 380 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 380 G C -0.042 174.813 174.900 -0.075 0.000 1.042 380 G CA 0.065 45.107 45.100 -0.097 0.000 0.791 380 G HN 0.448 nan 8.290 nan 0.000 0.502 381 L N 0.305 121.477 121.223 -0.086 0.000 2.455 381 L HA 0.502 4.842 4.340 -0.001 0.000 0.272 381 L C 0.842 177.684 176.870 -0.046 0.000 1.174 381 L CA 1.197 56.002 54.840 -0.058 0.000 0.869 381 L CB 0.410 42.429 42.059 -0.067 0.000 1.130 381 L HN 0.853 nan 8.230 nan 0.000 0.474 382 N N 0.000 118.684 118.700 -0.026 0.000 1.763 382 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 382 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 382 N CB 0.000 nan 38.487 nan 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667