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 3jym_1_B DATA FIRST_RESID 33 DATA SEQUENCE GEENEIXXXX XXXXXXXXXX XXDTPEVGDE VEVHYTGXXX XXXXXXXXXX DATA SEQUENCE XXXXFKFKLG QGQVIKGWDQ GIKTMKKGEN ALFTIPXXXX XXXXXXXXXI DATA SEQUENCE PANATLQFDV ELLSWTSVRD IAKDGGIFKK ILKEGDKWEN PKDPDEVFVK DATA SEQUENCE YEARLEDGTV VSKSEGVEFT VKDGHLCPAL AKAVKTMKKG EKVLLAVKPQ DATA SEQUENCE YGFGEMGRPA AGEGGAVPPN ASLVIDLELV SWKTVTEIGD DKKILKKVLK DATA SEQUENCE E?EGYERPNE GAVVTVKITG KLQDGTVFLK KGHDEQEPFE FKTDEEAVIE DATA SEQUENCE GLDRAVLNMK KGEVALVTIP PEYAYGSTES KQDAIVPPNS TVIYEVELVS DATA SEQUENCE FVKD 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 33 G C 0.000 174.966 174.900 0.111 0.000 0.946 33 G CA 0.000 45.162 45.100 0.103 0.000 0.502 34 E N -1.699 118.574 120.200 0.122 0.000 2.164 34 E HA 0.533 4.883 4.350 -0.000 0.000 0.240 34 E C -1.456 175.147 176.600 0.006 0.000 1.335 34 E CA -0.418 56.035 56.400 0.090 0.000 0.935 34 E CB 1.552 31.275 29.700 0.038 0.000 1.711 34 E HN 0.785 nan 8.360 nan 0.000 0.510 35 E N 0.132 120.274 120.200 -0.097 0.000 2.445 35 E HA 0.472 4.822 4.350 -0.000 0.000 0.279 35 E C -1.339 175.169 176.600 -0.153 0.000 1.018 35 E CA -1.030 55.216 56.400 -0.257 0.000 0.816 35 E CB 1.731 31.085 29.700 -0.577 0.000 1.356 35 E HN 0.261 nan 8.360 nan 0.000 0.462 36 N N 0.618 119.223 118.700 -0.160 0.000 2.258 36 N HA 0.117 4.856 4.740 -0.000 0.000 0.299 36 N C -1.033 174.408 175.510 -0.116 0.000 1.047 36 N CA -0.476 52.513 53.050 -0.102 0.000 0.814 36 N CB 2.148 40.595 38.487 -0.067 0.000 1.413 36 N HN 0.681 nan 8.380 nan 0.000 0.478 37 E N 2.715 122.866 120.200 -0.081 0.000 2.485 37 E HA 0.026 4.376 4.350 -0.000 0.000 0.266 37 E C -0.593 175.975 176.600 -0.055 0.000 1.090 37 E CA 0.678 57.040 56.400 -0.062 0.000 0.987 37 E CB 0.462 30.143 29.700 -0.032 0.000 0.974 37 E HN 0.399 nan 8.360 nan 0.000 0.455 56 T N 1.719 116.328 114.554 0.092 0.000 2.823 56 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 56 T C -2.519 171.859 174.700 -0.537 0.000 0.998 56 T CA -1.442 60.506 62.100 -0.253 0.000 0.994 56 T CB 1.565 70.343 68.868 -0.150 0.000 0.960 56 T HN 0.095 nan 8.240 nan 0.000 0.448 57 P HA 0.243 nan 4.420 nan 0.000 0.269 57 P C -0.632 176.360 177.300 -0.513 0.000 1.215 57 P CA -0.211 62.173 63.100 -1.193 0.000 0.780 57 P CB 0.559 31.493 31.700 -1.276 0.000 0.898 58 E N 0.108 120.104 120.200 -0.341 0.000 2.299 58 E HA 0.345 4.695 4.350 -0.000 0.000 0.265 58 E C -0.714 175.801 176.600 -0.142 0.000 0.911 58 E CA -1.318 54.977 56.400 -0.175 0.000 0.789 58 E CB 1.314 30.964 29.700 -0.084 0.000 1.246 58 E HN 0.016 nan 8.360 nan 0.000 0.427 59 V N 2.127 121.984 119.914 -0.094 0.000 2.555 59 V HA 0.075 4.195 4.120 -0.000 0.000 0.299 59 V C 1.225 177.282 176.094 -0.061 0.000 1.012 59 V CA 2.144 64.402 62.300 -0.069 0.000 1.180 59 V CB -0.397 31.405 31.823 -0.034 0.000 0.887 59 V HN 1.104 nan 8.190 nan 0.000 0.476 60 G N 4.205 112.950 108.800 -0.091 0.000 2.799 60 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.200 60 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.200 60 G C -0.038 174.796 174.900 -0.109 0.000 1.206 60 G CA -0.111 44.927 45.100 -0.104 0.000 0.827 60 G HN 0.639 nan 8.290 nan 0.000 0.511 61 D N 1.407 121.756 120.400 -0.086 0.000 2.364 61 D HA 0.417 5.057 4.640 -0.000 0.000 0.236 61 D C 0.436 176.667 176.300 -0.116 0.000 1.221 61 D CA 0.444 54.418 54.000 -0.043 0.000 0.891 61 D CB 0.740 41.542 40.800 0.003 0.000 1.190 61 D HN 0.543 nan 8.370 nan 0.000 0.449 62 E N 0.680 120.851 120.200 -0.049 0.000 2.102 62 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 62 E C -0.871 175.679 176.600 -0.083 0.000 0.894 62 E CA -0.707 55.628 56.400 -0.108 0.000 0.746 62 E CB 0.828 30.496 29.700 -0.052 0.000 1.129 62 E HN 0.291 nan 8.360 nan 0.000 0.416 63 V N 1.180 120.922 119.914 -0.286 0.000 2.834 63 V HA 0.596 4.716 4.120 -0.000 0.000 0.313 63 V C -0.284 175.736 176.094 -0.123 0.000 1.060 63 V CA -0.671 61.504 62.300 -0.207 0.000 0.989 63 V CB 1.745 33.313 31.823 -0.425 0.000 1.041 63 V HN 0.718 nan 8.190 nan 0.000 0.459 64 E N 1.826 122.046 120.200 0.033 0.000 2.244 64 E HA 0.606 4.956 4.350 -0.000 0.000 0.260 64 E C -1.462 175.248 176.600 0.184 0.000 0.884 64 E CA -0.581 55.885 56.400 0.111 0.000 0.777 64 E CB 2.162 31.905 29.700 0.072 0.000 1.197 64 E HN 1.036 nan 8.360 nan 0.000 0.416 65 V N 1.176 121.248 119.914 0.264 0.000 2.876 65 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 65 V C -0.835 175.431 176.094 0.286 0.000 1.085 65 V CA -0.876 61.563 62.300 0.232 0.000 0.945 65 V CB 1.920 33.804 31.823 0.101 0.000 1.017 65 V HN 0.668 nan 8.190 nan 0.000 0.428 66 H N 3.527 122.717 119.070 0.201 0.000 2.517 66 H HA 0.603 5.159 4.556 -0.000 0.000 0.317 66 H C -0.954 174.493 175.328 0.199 0.000 1.080 66 H CA 0.016 56.119 56.048 0.091 0.000 1.301 66 H CB 1.377 31.116 29.762 -0.038 0.000 1.425 66 H HN 0.920 nan 8.280 nan 0.000 0.471 67 Y N 0.445 120.915 120.300 0.284 0.000 2.633 67 Y HA 0.696 5.246 4.550 -0.000 0.000 0.339 67 Y C -1.122 174.947 175.900 0.283 0.000 1.045 67 Y CA -0.887 57.389 58.100 0.293 0.000 1.098 67 Y CB 1.566 40.273 38.460 0.411 0.000 1.296 67 Y HN 0.360 nan 8.280 nan 0.000 0.494 68 T N 1.509 116.290 114.554 0.379 0.000 3.237 68 T HA 0.503 4.853 4.350 -0.000 0.000 0.319 68 T C 0.077 174.962 174.700 0.310 0.000 1.037 68 T CA -0.413 61.786 62.100 0.165 0.000 1.048 68 T CB 1.116 70.023 68.868 0.064 0.000 1.081 68 T HN 1.191 nan 8.240 nan 0.000 0.455 88 K N 3.130 123.729 120.400 0.332 0.000 2.543 88 K HA 0.747 5.067 4.320 -0.000 0.000 0.255 88 K C -1.725 175.035 176.600 0.267 0.000 0.934 88 K CA -0.647 55.759 56.287 0.198 0.000 0.810 88 K CB 2.499 34.991 32.500 -0.014 0.000 1.315 88 K HN 0.280 nan 8.250 nan 0.000 0.433 89 F N 0.416 120.388 119.950 0.037 0.000 2.769 89 F HA 0.383 4.909 4.527 -0.000 0.000 0.313 89 F C -2.079 173.722 175.800 0.001 0.000 1.146 89 F CA -1.036 56.976 58.000 0.021 0.000 0.934 89 F CB 1.103 40.133 39.000 0.050 0.000 1.283 89 F HN 0.343 nan 8.300 nan 0.000 0.443 90 K N 3.759 124.159 120.400 0.001 0.000 2.263 90 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 90 K C -0.887 175.647 176.600 -0.109 0.000 1.089 90 K CA -0.573 55.638 56.287 -0.126 0.000 0.907 90 K CB 0.699 33.165 32.500 -0.057 0.000 1.148 90 K HN 0.859 nan 8.250 nan 0.000 0.470 91 L N 4.086 125.130 121.223 -0.298 0.000 2.525 91 L HA 0.078 4.418 4.340 -0.000 0.000 0.278 91 L C 1.179 178.025 176.870 -0.039 0.000 1.218 91 L CA 1.777 56.514 54.840 -0.171 0.000 0.878 91 L CB 0.424 42.312 42.059 -0.285 0.000 1.127 91 L HN 1.061 nan 8.230 nan 0.000 0.492 92 G N 1.880 110.703 108.800 0.039 0.000 2.217 92 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 92 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 92 G C -0.033 174.876 174.900 0.015 0.000 0.990 92 G CA 0.260 45.365 45.100 0.009 0.000 0.627 92 G HN 0.686 nan 8.290 nan 0.000 0.522 93 Q N 0.273 120.091 119.800 0.029 0.000 2.306 93 Q HA 0.609 4.949 4.340 -0.000 0.000 0.265 93 Q C 0.601 176.621 176.000 0.033 0.000 1.022 93 Q CA -0.502 55.312 55.803 0.018 0.000 0.853 93 Q CB 1.727 30.464 28.738 -0.002 0.000 1.327 93 Q HN 0.654 nan 8.270 nan 0.000 0.449 94 G N 1.709 110.509 108.800 -0.001 0.000 3.392 94 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.247 94 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.247 94 G C 0.617 175.482 174.900 -0.058 0.000 1.161 94 G CA -0.220 44.861 45.100 -0.032 0.000 1.739 94 G HN 0.574 nan 8.290 nan 0.000 0.619 95 Q N -0.655 119.128 119.800 -0.028 0.000 2.488 95 Q HA 0.045 4.384 4.340 -0.000 0.000 0.211 95 Q C 1.102 176.979 176.000 -0.204 0.000 0.967 95 Q CA 0.522 56.294 55.803 -0.051 0.000 0.926 95 Q CB 0.120 28.898 28.738 0.067 0.000 0.992 95 Q HN 0.598 nan 8.270 nan 0.000 0.506 96 V N -2.761 116.984 119.914 -0.283 0.000 3.156 96 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 96 V C 0.038 175.917 176.094 -0.358 0.000 1.234 96 V CA -1.659 60.336 62.300 -0.509 0.000 1.065 96 V CB 1.177 32.514 31.823 -0.810 0.000 1.088 96 V HN 0.176 nan 8.190 nan 0.000 0.451 97 I N -0.031 120.257 120.570 -0.470 0.000 2.752 97 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 97 I C 1.456 177.490 176.117 -0.138 0.000 1.188 97 I CA -0.112 61.019 61.300 -0.283 0.000 1.427 97 I CB 0.549 38.359 38.000 -0.316 0.000 1.365 97 I HN 0.748 nan 8.210 nan 0.000 0.585 98 K N 4.537 124.894 120.400 -0.072 0.000 2.107 98 K HA -0.195 4.125 4.320 -0.000 0.000 0.211 98 K C 1.749 178.346 176.600 -0.005 0.000 1.049 98 K CA 1.959 58.230 56.287 -0.027 0.000 0.927 98 K CB -0.739 31.752 32.500 -0.014 0.000 0.714 98 K HN 0.995 nan 8.250 nan 0.000 0.452 99 G N -0.204 108.605 108.800 0.015 0.000 2.572 99 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 99 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 99 G C 0.942 175.802 174.900 -0.067 0.000 1.133 99 G CA -0.110 44.999 45.100 0.016 0.000 0.791 99 G HN 0.236 nan 8.290 nan 0.000 0.538 100 W N 1.332 122.413 121.300 -0.365 0.000 2.381 100 W HA 0.067 4.727 4.660 -0.000 0.000 0.301 100 W C 2.050 178.390 176.519 -0.298 0.000 1.205 100 W CA 1.060 58.113 57.345 -0.486 0.000 1.285 100 W CB -0.178 28.919 29.460 -0.605 0.000 1.133 100 W HN 0.127 nan 8.180 nan 0.000 0.521 101 D N -0.613 119.809 120.400 0.037 0.000 2.078 101 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 101 D C 2.028 178.302 176.300 -0.043 0.000 0.990 101 D CA 1.671 55.695 54.000 0.041 0.000 0.827 101 D CB -0.735 40.086 40.800 0.035 0.000 0.975 101 D HN 0.241 nan 8.370 nan 0.000 0.451 102 Q N -0.640 119.128 119.800 -0.053 0.000 2.234 102 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 102 Q C 1.800 177.759 176.000 -0.069 0.000 0.980 102 Q CA 1.412 57.186 55.803 -0.048 0.000 0.869 102 Q CB -0.032 28.697 28.738 -0.015 0.000 0.912 102 Q HN 0.296 nan 8.270 nan 0.000 0.436 103 G N -0.747 107.943 108.800 -0.182 0.000 2.833 103 G HA2 0.094 4.054 3.960 -0.000 0.000 0.214 103 G HA3 0.094 4.054 3.960 -0.000 0.000 0.214 103 G C 1.163 175.930 174.900 -0.222 0.000 1.075 103 G CA -0.264 44.748 45.100 -0.148 0.000 0.799 103 G HN 0.139 nan 8.290 nan 0.000 0.541 104 I N 1.219 121.554 120.570 -0.392 0.000 2.676 104 I HA -0.021 4.149 4.170 -0.000 0.000 0.259 104 I C 2.446 178.447 176.117 -0.192 0.000 1.194 104 I CA 0.969 62.111 61.300 -0.263 0.000 1.473 104 I CB 0.185 38.009 38.000 -0.294 0.000 1.096 104 I HN 0.142 nan 8.210 nan 0.000 0.443 105 K N 1.438 121.735 120.400 -0.172 0.000 2.525 105 K HA -0.051 4.269 4.320 -0.000 0.000 0.192 105 K C 1.280 177.793 176.600 -0.145 0.000 1.029 105 K CA 1.522 57.700 56.287 -0.181 0.000 1.029 105 K CB -0.077 32.346 32.500 -0.129 0.000 0.814 105 K HN 0.380 nan 8.250 nan 0.000 0.503 106 T N -2.404 112.101 114.554 -0.081 0.000 3.043 106 T HA 0.332 4.682 4.350 -0.000 0.000 0.272 106 T C 0.389 175.082 174.700 -0.012 0.000 0.990 106 T CA -0.636 61.447 62.100 -0.029 0.000 0.897 106 T CB -0.029 68.859 68.868 0.034 0.000 1.111 106 T HN -0.002 nan 8.240 nan 0.000 0.529 107 M N 1.974 121.554 119.600 -0.033 0.000 2.318 107 M HA 0.488 4.968 4.480 -0.000 0.000 0.347 107 M C -0.176 176.120 176.300 -0.007 0.000 1.175 107 M CA -0.737 54.569 55.300 0.011 0.000 1.075 107 M CB 1.851 34.483 32.600 0.053 0.000 1.614 107 M HN -0.047 nan 8.290 nan 0.000 0.456 108 K N 1.165 121.603 120.400 0.064 0.000 2.090 108 K HA 0.320 4.640 4.320 -0.000 0.000 0.250 108 K C -0.394 176.340 176.600 0.224 0.000 1.004 108 K CA -0.857 55.518 56.287 0.147 0.000 0.919 108 K CB 0.733 33.304 32.500 0.118 0.000 1.045 108 K HN 0.448 nan 8.250 nan 0.000 0.471 109 K N 0.365 120.968 120.400 0.338 0.000 2.489 109 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 109 K C 0.685 177.376 176.600 0.151 0.000 1.000 109 K CA 1.190 57.648 56.287 0.284 0.000 1.012 109 K CB -0.040 32.541 32.500 0.134 0.000 0.903 109 K HN 0.759 nan 8.250 nan 0.000 0.485 110 G N 2.819 111.701 108.800 0.137 0.000 2.180 110 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 110 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 110 G C -0.088 174.864 174.900 0.086 0.000 0.989 110 G CA 0.882 46.041 45.100 0.099 0.000 0.692 110 G HN 0.792 nan 8.290 nan 0.000 0.526 111 E N 0.812 121.069 120.200 0.096 0.000 2.265 111 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 111 E C 0.560 177.196 176.600 0.060 0.000 1.067 111 E CA -0.732 55.708 56.400 0.068 0.000 0.900 111 E CB 0.195 29.936 29.700 0.068 0.000 1.017 111 E HN 0.343 nan 8.360 nan 0.000 0.431 112 N N 2.465 121.186 118.700 0.035 0.000 2.444 112 N HA 0.364 5.104 4.740 -0.000 0.000 0.255 112 N C -1.085 174.410 175.510 -0.025 0.000 1.255 112 N CA 0.579 53.642 53.050 0.021 0.000 0.933 112 N CB 1.379 39.871 38.487 0.009 0.000 1.143 112 N HN 0.648 nan 8.380 nan 0.000 0.453 113 A N 1.752 124.533 122.820 -0.066 0.000 2.562 113 A HA 0.281 4.601 4.320 -0.000 0.000 0.305 113 A C -1.324 176.023 177.584 -0.394 0.000 1.059 113 A CA -0.623 51.261 52.037 -0.254 0.000 0.835 113 A CB 0.305 19.117 19.000 -0.313 0.000 1.299 113 A HN 0.538 nan 8.150 nan 0.000 0.392 114 L N 2.597 123.563 121.223 -0.429 0.000 2.257 114 L HA 0.613 4.953 4.340 -0.000 0.000 0.290 114 L C -1.186 175.408 176.870 -0.460 0.000 1.044 114 L CA -0.391 54.268 54.840 -0.301 0.000 0.810 114 L CB 0.610 42.595 42.059 -0.124 0.000 1.193 114 L HN 0.673 nan 8.230 nan 0.000 0.425 115 F N 1.565 121.582 119.950 0.110 0.000 2.420 115 F HA 0.411 4.938 4.527 -0.000 0.000 0.342 115 F C 0.532 176.423 175.800 0.152 0.000 1.113 115 F CA -0.530 57.546 58.000 0.127 0.000 1.059 115 F CB 1.802 40.887 39.000 0.142 0.000 1.128 115 F HN 0.242 nan 8.300 nan 0.000 0.475 116 T N 4.800 119.513 114.554 0.266 0.000 2.786 116 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 116 T C -0.695 174.129 174.700 0.207 0.000 0.992 116 T CA -0.311 61.904 62.100 0.193 0.000 0.954 116 T CB 0.934 69.861 68.868 0.098 0.000 0.934 116 T HN 0.342 nan 8.240 nan 0.000 0.440 117 I N 5.732 126.426 120.570 0.206 0.000 2.420 117 I HA 0.333 4.503 4.170 -0.000 0.000 0.282 117 I C -2.114 174.082 176.117 0.131 0.000 1.019 117 I CA -2.186 59.236 61.300 0.203 0.000 1.130 117 I CB 1.676 39.859 38.000 0.306 0.000 1.262 117 I HN 0.411 nan 8.210 nan 0.000 0.454 133 P HA 0.931 nan 4.420 nan 0.000 0.283 133 P C -0.091 177.205 177.300 -0.006 0.000 1.278 133 P CA -0.401 62.694 63.100 -0.008 0.000 0.834 133 P CB 1.014 32.709 31.700 -0.008 0.000 1.150 134 A N 0.846 123.664 122.820 -0.004 0.000 5.228 134 A HA -0.216 4.103 4.320 -0.000 0.000 0.518 134 A C 0.689 178.273 177.584 0.001 0.000 1.331 134 A CA 0.348 52.384 52.037 -0.002 0.000 0.942 134 A CB -1.791 17.208 19.000 -0.002 0.000 2.757 134 A HN 0.766 nan 8.150 nan 0.000 0.505 135 N N 0.437 119.138 118.700 0.002 0.000 2.765 135 N HA 0.064 4.804 4.740 -0.000 0.000 0.315 135 N C 0.455 175.970 175.510 0.008 0.000 1.194 135 N CA 0.947 54.001 53.050 0.006 0.000 1.147 135 N CB -0.774 37.717 38.487 0.006 0.000 1.389 135 N HN 1.110 nan 8.380 nan 0.000 0.551 136 A N 0.436 123.261 122.820 0.008 0.000 2.310 136 A HA 0.362 4.681 4.320 -0.000 0.000 0.299 136 A C 0.433 178.029 177.584 0.020 0.000 1.147 136 A CA -0.377 51.666 52.037 0.009 0.000 0.818 136 A CB 0.819 19.820 19.000 0.000 0.000 1.096 136 A HN 0.195 nan 8.150 nan 0.000 0.495 137 T N 2.821 117.387 114.554 0.021 0.000 2.771 137 T HA 0.488 4.838 4.350 -0.000 0.000 0.291 137 T C -0.274 174.439 174.700 0.021 0.000 0.954 137 T CA 0.264 62.385 62.100 0.034 0.000 1.045 137 T CB 0.013 68.901 68.868 0.033 0.000 0.917 137 T HN 0.394 nan 8.240 nan 0.000 0.484 138 L N 3.177 124.426 121.223 0.044 0.000 2.331 138 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 138 L C 0.151 177.037 176.870 0.026 0.000 1.022 138 L CA -0.570 54.258 54.840 -0.018 0.000 0.812 138 L CB 1.839 43.879 42.059 -0.032 0.000 1.257 138 L HN 0.540 nan 8.230 nan 0.000 0.435 139 Q N 1.968 121.716 119.800 -0.087 0.000 2.331 139 Q HA 0.560 4.900 4.340 -0.000 0.000 0.267 139 Q C -1.852 174.104 176.000 -0.073 0.000 1.006 139 Q CA -0.436 55.377 55.803 0.017 0.000 0.818 139 Q CB 1.247 29.994 28.738 0.014 0.000 1.276 139 Q HN 0.486 nan 8.270 nan 0.000 0.450 140 F N 2.162 122.277 119.950 0.275 0.000 2.493 140 F HA 0.254 4.781 4.527 -0.000 0.000 0.329 140 F C -0.390 175.584 175.800 0.291 0.000 1.126 140 F CA -0.901 57.307 58.000 0.347 0.000 0.937 140 F CB 1.826 41.116 39.000 0.482 0.000 1.146 140 F HN 0.537 nan 8.300 nan 0.000 0.442 141 D N 3.308 123.950 120.400 0.402 0.000 2.359 141 D HA 0.509 5.149 4.640 -0.000 0.000 0.230 141 D C -1.340 175.138 176.300 0.297 0.000 1.118 141 D CA -0.018 54.126 54.000 0.239 0.000 0.844 141 D CB 1.165 42.044 40.800 0.133 0.000 1.059 141 D HN 0.212 nan 8.370 nan 0.000 0.493 142 V N 4.698 124.769 119.914 0.260 0.000 2.488 142 V HA 0.230 4.350 4.120 -0.000 0.000 0.293 142 V C -0.352 175.848 176.094 0.177 0.000 1.027 142 V CA -0.893 61.551 62.300 0.240 0.000 0.862 142 V CB 1.629 33.553 31.823 0.169 0.000 1.008 142 V HN 0.556 nan 8.190 nan 0.000 0.428 143 E N 4.310 124.609 120.200 0.165 0.000 2.146 143 E HA 0.340 4.690 4.350 -0.000 0.000 0.282 143 E C -1.008 175.683 176.600 0.152 0.000 0.989 143 E CA -0.915 55.573 56.400 0.146 0.000 0.799 143 E CB 1.637 31.426 29.700 0.147 0.000 1.088 143 E HN 0.548 nan 8.360 nan 0.000 0.397 144 L N 7.074 128.379 121.223 0.137 0.000 2.401 144 L HA 0.126 4.466 4.340 -0.000 0.000 0.283 144 L C 0.616 177.596 176.870 0.183 0.000 1.151 144 L CA 0.385 55.316 54.840 0.153 0.000 0.942 144 L CB 0.025 42.172 42.059 0.146 0.000 1.283 144 L HN 0.811 nan 8.230 nan 0.000 0.442 145 L N 2.578 123.909 121.223 0.180 0.000 2.191 145 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 145 L C 0.793 177.733 176.870 0.117 0.000 1.103 145 L CA 0.935 55.870 54.840 0.157 0.000 0.769 145 L CB -0.628 41.538 42.059 0.180 0.000 0.908 145 L HN 0.904 nan 8.230 nan 0.000 0.438 146 S N -2.811 112.986 115.700 0.161 0.000 2.686 146 S HA 0.236 4.706 4.470 -0.000 0.000 0.272 146 S C -1.887 172.878 174.600 0.276 0.000 0.937 146 S CA -1.071 57.159 58.200 0.049 0.000 1.009 146 S CB -0.125 63.044 63.200 -0.051 0.000 1.276 146 S HN 0.295 nan 8.310 nan 0.000 0.459 147 W N -0.235 121.038 121.300 -0.044 0.000 3.075 147 W HA 0.784 5.443 4.660 -0.001 0.000 0.334 147 W C -0.903 175.582 176.519 -0.057 0.000 1.243 147 W CA -0.359 56.943 57.345 -0.073 0.000 1.170 147 W CB 0.964 30.364 29.460 -0.100 0.000 1.452 147 W HN 1.185 nan 8.180 nan 0.000 0.572 148 T N 0.684 115.291 114.554 0.089 0.000 2.791 148 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 148 T C -0.207 174.557 174.700 0.107 0.000 0.999 148 T CA -0.469 61.635 62.100 0.007 0.000 0.952 148 T CB 0.675 69.531 68.868 -0.021 0.000 0.938 148 T HN 0.596 nan 8.240 nan 0.000 0.444 149 S N 2.640 118.408 115.700 0.113 0.000 2.566 149 S HA 0.446 4.916 4.470 -0.000 0.000 0.280 149 S C -0.113 174.534 174.600 0.079 0.000 1.343 149 S CA -0.690 57.594 58.200 0.140 0.000 1.036 149 S CB 0.685 63.956 63.200 0.119 0.000 0.866 149 S HN 0.797 nan 8.310 nan 0.000 0.526 150 V N 3.265 123.225 119.914 0.077 0.000 2.577 150 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 150 V C -0.674 175.488 176.094 0.114 0.000 1.052 150 V CA -0.703 61.641 62.300 0.074 0.000 0.891 150 V CB 1.595 33.423 31.823 0.009 0.000 1.017 150 V HN 0.726 nan 8.190 nan 0.000 0.436 151 R N 2.372 122.954 120.500 0.137 0.000 2.343 151 R HA 0.372 4.711 4.340 -0.000 0.000 0.320 151 R C -0.671 175.726 176.300 0.162 0.000 0.956 151 R CA -0.694 55.481 56.100 0.126 0.000 0.836 151 R CB 2.001 32.338 30.300 0.062 0.000 1.151 151 R HN 0.822 nan 8.270 nan 0.000 0.450 152 D N 4.406 124.922 120.400 0.193 0.000 2.435 152 D HA 0.040 4.680 4.640 -0.000 0.000 0.230 152 D C 1.422 177.676 176.300 -0.076 0.000 1.215 152 D CA -0.316 53.710 54.000 0.043 0.000 0.947 152 D CB 0.288 41.206 40.800 0.197 0.000 1.048 152 D HN 0.635 nan 8.370 nan 0.000 0.512 153 I N 0.619 121.099 120.570 -0.149 0.000 2.852 153 I HA 0.151 4.321 4.170 -0.000 0.000 0.264 153 I C 1.567 177.574 176.117 -0.183 0.000 1.179 153 I CA 0.164 61.382 61.300 -0.137 0.000 1.480 153 I CB 0.030 37.949 38.000 -0.136 0.000 1.111 153 I HN 0.278 nan 8.210 nan 0.000 0.441 154 A N 1.394 124.048 122.820 -0.276 0.000 2.251 154 A HA 0.121 4.441 4.320 -0.000 0.000 0.209 154 A C 1.212 178.728 177.584 -0.114 0.000 1.187 154 A CA 0.166 52.050 52.037 -0.255 0.000 0.823 154 A CB -0.337 18.362 19.000 -0.502 0.000 0.846 154 A HN 0.549 nan 8.150 nan 0.000 0.486 155 K N -1.680 118.659 120.400 -0.101 0.000 3.368 155 K HA -0.152 4.168 4.320 -0.000 0.000 0.287 155 K C -0.483 176.105 176.600 -0.021 0.000 1.316 155 K CA 0.885 57.148 56.287 -0.039 0.000 0.841 155 K CB -1.656 30.832 32.500 -0.021 0.000 1.492 155 K HN 0.440 nan 8.250 nan 0.000 0.511 156 D N -1.756 118.611 120.400 -0.055 0.000 2.215 156 D HA 0.102 4.741 4.640 -0.000 0.000 0.436 156 D C 1.099 177.348 176.300 -0.085 0.000 1.007 156 D CA 1.380 55.354 54.000 -0.044 0.000 0.958 156 D CB 0.589 41.371 40.800 -0.030 0.000 1.469 156 D HN 0.268 nan 8.370 nan 0.000 0.496 157 G N 0.560 109.212 108.800 -0.246 0.000 2.302 157 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 157 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 157 G C 1.466 176.025 174.900 -0.567 0.000 0.995 157 G CA 1.007 45.829 45.100 -0.464 0.000 0.622 157 G HN 0.555 nan 8.290 nan 0.000 0.538 158 G N 0.127 108.773 108.800 -0.257 0.000 2.469 158 G HA2 0.169 4.129 3.960 -0.000 0.000 0.219 158 G HA3 0.169 4.129 3.960 -0.000 0.000 0.219 158 G C 0.682 175.472 174.900 -0.184 0.000 1.150 158 G CA 1.266 46.369 45.100 0.005 0.000 0.763 158 G HN 0.962 nan 8.290 nan 0.000 0.561 159 I N -0.912 119.362 120.570 -0.494 0.000 2.586 159 I HA 0.334 4.503 4.170 -0.000 0.000 0.288 159 I C -1.611 174.200 176.117 -0.509 0.000 1.147 159 I CA -0.848 60.205 61.300 -0.412 0.000 1.047 159 I CB 2.438 40.210 38.000 -0.380 0.000 1.244 159 I HN -0.213 nan 8.210 nan 0.000 0.429 160 F N 5.045 124.972 119.950 -0.039 0.000 2.361 160 F HA 0.381 4.908 4.527 -0.000 0.000 0.364 160 F C 0.564 176.347 175.800 -0.029 0.000 1.117 160 F CA -0.863 57.120 58.000 -0.029 0.000 1.071 160 F CB 1.353 40.347 39.000 -0.010 0.000 1.188 160 F HN 0.307 nan 8.300 nan 0.000 0.464 161 K N 4.713 125.184 120.400 0.119 0.000 2.292 161 K HA 0.182 4.502 4.320 -0.000 0.000 0.290 161 K C -0.357 176.294 176.600 0.085 0.000 1.083 161 K CA -0.386 55.943 56.287 0.070 0.000 0.918 161 K CB 0.391 32.903 32.500 0.020 0.000 1.089 161 K HN 0.580 nan 8.250 nan 0.000 0.473 162 K N 6.169 126.611 120.400 0.071 0.000 2.253 162 K HA 0.227 4.546 4.320 -0.000 0.000 0.277 162 K C -0.479 176.140 176.600 0.031 0.000 1.053 162 K CA -0.509 55.808 56.287 0.050 0.000 0.892 162 K CB 0.671 33.196 32.500 0.041 0.000 1.102 162 K HN 0.598 nan 8.250 nan 0.000 0.469 163 I N 7.492 128.077 120.570 0.025 0.000 2.308 163 I HA -0.002 4.168 4.170 -0.000 0.000 0.293 163 I C 0.953 177.069 176.117 -0.002 0.000 1.078 163 I CA -0.108 61.198 61.300 0.011 0.000 1.292 163 I CB 0.673 38.678 38.000 0.008 0.000 1.423 163 I HN 0.668 nan 8.210 nan 0.000 0.493 164 L N 5.454 126.676 121.223 -0.001 0.000 2.446 164 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 164 L C 0.755 177.615 176.870 -0.016 0.000 1.116 164 L CA 0.504 55.338 54.840 -0.009 0.000 0.844 164 L CB -0.272 41.786 42.059 -0.002 0.000 0.970 164 L HN 0.549 nan 8.230 nan 0.000 0.457 165 K N 1.164 121.557 120.400 -0.012 0.000 2.635 165 K HA 0.182 4.502 4.320 -0.000 0.000 0.266 165 K C -0.867 175.728 176.600 -0.009 0.000 1.033 165 K CA -0.439 55.839 56.287 -0.014 0.000 0.919 165 K CB 1.207 33.701 32.500 -0.009 0.000 1.289 165 K HN 0.055 nan 8.250 nan 0.000 0.463 166 E N 2.116 122.307 120.200 -0.016 0.000 2.398 166 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 166 E C 0.476 177.081 176.600 0.007 0.000 1.046 166 E CA -0.605 55.792 56.400 -0.005 0.000 0.908 166 E CB 0.701 30.393 29.700 -0.014 0.000 0.963 166 E HN 0.580 nan 8.360 nan 0.000 0.431 167 G N 1.431 110.244 108.800 0.022 0.000 2.557 167 G HA2 0.150 4.110 3.960 -0.000 0.000 0.302 167 G HA3 0.150 4.110 3.960 -0.000 0.000 0.302 167 G C -0.522 174.399 174.900 0.034 0.000 1.311 167 G CA -0.687 44.432 45.100 0.032 0.000 1.030 167 G HN 0.528 nan 8.290 nan 0.000 0.509 168 D N 0.006 120.426 120.400 0.033 0.000 2.358 168 D HA 0.264 4.903 4.640 -0.000 0.000 0.244 168 D C 0.797 177.116 176.300 0.032 0.000 1.163 168 D CA 0.042 54.056 54.000 0.024 0.000 0.945 168 D CB 1.137 41.937 40.800 -0.001 0.000 1.152 168 D HN 0.490 nan 8.370 nan 0.000 0.451 169 K N -0.213 120.216 120.400 0.047 0.000 2.004 169 K HA -0.254 4.066 4.320 -0.000 0.000 0.116 169 K C 1.326 178.032 176.600 0.176 0.000 1.340 169 K CA 2.287 58.631 56.287 0.095 0.000 0.509 169 K CB -0.943 31.545 32.500 -0.021 0.000 0.538 169 K HN 0.786 nan 8.250 nan 0.000 0.955 170 W N 1.228 122.569 121.300 0.068 0.000 3.336 170 W HA 0.204 4.863 4.660 -0.000 0.000 0.221 170 W C 0.382 176.962 176.519 0.102 0.000 1.086 170 W CA 0.446 57.832 57.345 0.069 0.000 1.457 170 W CB -0.123 29.367 29.460 0.049 0.000 0.756 170 W HN 0.603 nan 8.180 nan 0.000 0.783 171 E N 3.159 123.096 120.200 -0.438 0.000 2.314 171 E HA 0.355 4.704 4.350 -0.000 0.000 0.262 171 E C -0.715 175.904 176.600 0.033 0.000 1.093 171 E CA -0.427 55.774 56.400 -0.332 0.000 0.908 171 E CB 0.878 30.019 29.700 -0.932 0.000 1.091 171 E HN -0.217 nan 8.360 nan 0.000 0.425 172 N N 1.979 120.658 118.700 -0.035 0.000 2.258 172 N HA 0.380 5.119 4.740 -0.000 0.000 0.299 172 N C -2.621 172.591 175.510 -0.497 0.000 1.047 172 N CA -1.966 50.927 53.050 -0.261 0.000 0.814 172 N CB 1.714 40.118 38.487 -0.138 0.000 1.413 172 N HN 0.424 nan 8.380 nan 0.000 0.478 173 P HA 0.204 nan 4.420 nan 0.000 0.272 173 P C -0.630 176.358 177.300 -0.521 0.000 1.230 173 P CA -0.075 62.301 63.100 -1.207 0.000 0.788 173 P CB 1.435 32.112 31.700 -1.704 0.000 0.949 174 K N 0.252 120.458 120.400 -0.325 0.000 2.346 174 K HA 0.227 4.547 4.320 -0.000 0.000 0.238 174 K C 1.021 177.537 176.600 -0.139 0.000 1.039 174 K CA -0.709 55.478 56.287 -0.167 0.000 0.861 174 K CB 0.630 33.087 32.500 -0.071 0.000 1.278 174 K HN 0.165 nan 8.250 nan 0.000 0.460 175 D N 1.078 121.431 120.400 -0.080 0.000 2.157 175 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 175 D C -1.075 175.206 176.300 -0.032 0.000 1.004 175 D CA 1.920 55.893 54.000 -0.046 0.000 0.854 175 D CB -0.967 39.823 40.800 -0.016 0.000 0.936 175 D HN 0.346 nan 8.370 nan 0.000 0.446 176 P HA 0.033 nan 4.420 nan 0.000 0.231 176 P C -0.353 176.949 177.300 0.003 0.000 1.168 176 P CA 0.364 63.467 63.100 0.004 0.000 0.779 176 P CB 0.175 31.885 31.700 0.017 0.000 0.844 177 D N 0.913 121.298 120.400 -0.025 0.000 2.472 177 D HA -0.038 4.602 4.640 -0.000 0.000 0.237 177 D C 0.385 176.660 176.300 -0.042 0.000 1.141 177 D CA 0.553 54.552 54.000 -0.002 0.000 0.875 177 D CB 0.318 41.077 40.800 -0.067 0.000 1.192 177 D HN 0.147 nan 8.370 nan 0.000 0.450 178 E N 1.363 121.585 120.200 0.036 0.000 2.044 178 E HA 0.287 4.636 4.350 -0.000 0.000 0.282 178 E C -0.499 176.124 176.600 0.038 0.000 1.031 178 E CA -0.703 55.700 56.400 0.005 0.000 0.824 178 E CB 0.583 30.314 29.700 0.051 0.000 1.076 178 E HN 0.279 nan 8.360 nan 0.000 0.395 179 V N 2.172 121.991 119.914 -0.157 0.000 2.716 179 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 179 V C -0.531 175.594 176.094 0.052 0.000 1.053 179 V CA -0.880 61.365 62.300 -0.093 0.000 0.984 179 V CB 1.108 32.681 31.823 -0.418 0.000 1.021 179 V HN 0.558 nan 8.190 nan 0.000 0.467 180 F N 4.984 124.941 119.950 0.011 0.000 2.449 180 F HA 0.789 5.316 4.527 -0.000 0.000 0.342 180 F C -0.406 175.438 175.800 0.074 0.000 1.127 180 F CA -0.794 57.232 58.000 0.043 0.000 0.975 180 F CB 1.532 40.560 39.000 0.046 0.000 1.146 180 F HN 0.739 nan 8.300 nan 0.000 0.444 181 V N 3.420 123.174 119.914 -0.266 0.000 3.078 181 V HA 0.696 4.815 4.120 -0.000 0.000 0.311 181 V C -1.525 174.404 176.094 -0.276 0.000 1.138 181 V CA -1.029 61.156 62.300 -0.193 0.000 1.007 181 V CB 2.304 34.216 31.823 0.149 0.000 1.045 181 V HN 0.729 nan 8.190 nan 0.000 0.432 182 K N 2.550 122.844 120.400 -0.177 0.000 2.318 182 K HA 0.762 5.082 4.320 -0.000 0.000 0.249 182 K C -1.658 174.946 176.600 0.007 0.000 0.942 182 K CA -0.511 55.666 56.287 -0.184 0.000 0.808 182 K CB 2.314 34.701 32.500 -0.188 0.000 1.189 182 K HN 0.966 nan 8.250 nan 0.000 0.428 183 Y N -1.808 118.476 120.300 -0.027 0.000 2.689 183 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 183 Y C -1.402 174.509 175.900 0.018 0.000 1.208 183 Y CA -1.202 56.901 58.100 0.006 0.000 1.055 183 Y CB 1.737 40.217 38.460 0.034 0.000 1.304 183 Y HN 0.601 nan 8.280 nan 0.000 0.455 184 E N 1.255 121.627 120.200 0.287 0.000 2.313 184 E HA 0.686 5.036 4.350 -0.000 0.000 0.280 184 E C -1.890 174.844 176.600 0.224 0.000 0.898 184 E CA -0.847 55.668 56.400 0.193 0.000 0.803 184 E CB 1.678 31.421 29.700 0.071 0.000 1.286 184 E HN 1.065 nan 8.360 nan 0.000 0.401 185 A N 4.884 127.853 122.820 0.249 0.000 2.288 185 A HA 0.685 5.005 4.320 -0.000 0.000 0.320 185 A C -0.492 177.165 177.584 0.122 0.000 1.217 185 A CA -0.562 51.580 52.037 0.175 0.000 0.840 185 A CB 0.716 19.827 19.000 0.185 0.000 1.179 185 A HN 0.633 nan 8.150 nan 0.000 0.504 186 R N 1.821 122.377 120.500 0.095 0.000 2.711 186 R HA 0.566 4.906 4.340 -0.000 0.000 0.284 186 R C -0.658 175.683 176.300 0.067 0.000 0.968 186 R CA -0.771 55.371 56.100 0.071 0.000 0.924 186 R CB 1.630 31.964 30.300 0.056 0.000 1.162 186 R HN 0.713 nan 8.270 nan 0.000 0.465 187 L N 1.717 122.971 121.223 0.052 0.000 2.479 187 L HA -0.006 4.333 4.340 -0.000 0.000 0.270 187 L C 1.761 178.658 176.870 0.044 0.000 1.236 187 L CA 0.226 55.094 54.840 0.047 0.000 0.823 187 L CB 0.346 42.423 42.059 0.030 0.000 1.098 187 L HN 0.674 nan 8.230 nan 0.000 0.500 188 E N 0.760 120.986 120.200 0.044 0.000 2.273 188 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 188 E C 0.933 177.553 176.600 0.032 0.000 1.002 188 E CA 1.540 57.965 56.400 0.041 0.000 0.828 188 E CB 0.006 29.730 29.700 0.040 0.000 0.747 188 E HN 0.698 nan 8.360 nan 0.000 0.491 189 D N -1.446 118.971 120.400 0.028 0.000 2.339 189 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 189 D C 1.244 177.557 176.300 0.021 0.000 1.050 189 D CA 0.812 54.825 54.000 0.022 0.000 0.856 189 D CB 0.428 41.238 40.800 0.017 0.000 0.922 189 D HN 0.184 nan 8.370 nan 0.000 0.518 190 G N -0.337 108.478 108.800 0.026 0.000 2.194 190 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 190 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 190 G C 0.362 175.276 174.900 0.024 0.000 0.987 190 G CA 0.110 45.225 45.100 0.026 0.000 0.635 190 G HN 0.413 nan 8.290 nan 0.000 0.520 191 T N 1.852 116.419 114.554 0.022 0.000 2.792 191 T HA 0.377 4.726 4.350 -0.000 0.000 0.286 191 T C 0.809 175.524 174.700 0.025 0.000 0.970 191 T CA 0.129 62.240 62.100 0.018 0.000 1.187 191 T CB 1.892 70.767 68.868 0.011 0.000 0.915 191 T HN 0.503 nan 8.240 nan 0.000 0.529 192 V N 5.677 125.606 119.914 0.025 0.000 2.446 192 V HA 0.044 4.163 4.120 -0.000 0.000 0.276 192 V C 1.459 177.571 176.094 0.030 0.000 1.030 192 V CA 0.126 62.447 62.300 0.035 0.000 1.033 192 V CB 0.597 32.438 31.823 0.031 0.000 0.993 192 V HN 0.909 nan 8.190 nan 0.000 0.477 193 V N 1.817 121.755 119.914 0.039 0.000 3.431 193 V HA 0.397 4.517 4.120 -0.000 0.000 0.253 193 V C 0.693 176.811 176.094 0.040 0.000 1.184 193 V CA 0.511 62.821 62.300 0.016 0.000 1.104 193 V CB 0.697 32.512 31.823 -0.013 0.000 0.799 193 V HN 0.640 nan 8.190 nan 0.000 0.462 194 S N -0.229 115.531 115.700 0.100 0.000 2.537 194 S HA 0.699 5.168 4.470 -0.000 0.000 0.270 194 S C -1.170 173.552 174.600 0.203 0.000 1.142 194 S CA -0.731 57.569 58.200 0.168 0.000 0.870 194 S CB 2.167 65.521 63.200 0.257 0.000 1.112 194 S HN 0.615 nan 8.310 nan 0.000 0.466 195 K N 0.934 121.401 120.400 0.111 0.000 2.568 195 K HA 0.642 4.962 4.320 -0.000 0.000 0.273 195 K C -1.887 174.483 176.600 -0.385 0.000 0.951 195 K CA -0.462 55.763 56.287 -0.104 0.000 0.854 195 K CB 1.878 34.344 32.500 -0.057 0.000 1.424 195 K HN 0.549 nan 8.250 nan 0.000 0.427 196 S N 1.321 116.548 115.700 -0.788 0.000 2.536 196 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 196 S C -0.513 173.834 174.600 -0.422 0.000 1.134 196 S CA -0.586 57.239 58.200 -0.624 0.000 0.897 196 S CB 1.602 64.290 63.200 -0.853 0.000 1.094 196 S HN 0.663 nan 8.310 nan 0.000 0.473 197 E N 1.998 122.068 120.200 -0.217 0.000 2.479 197 E HA 0.257 4.607 4.350 -0.000 0.000 0.193 197 E C 0.611 177.145 176.600 -0.111 0.000 1.049 197 E CA 0.399 56.719 56.400 -0.134 0.000 0.870 197 E CB 0.705 30.372 29.700 -0.055 0.000 0.944 197 E HN 0.872 nan 8.360 nan 0.000 0.492 198 G N 0.486 109.212 108.800 -0.123 0.000 1.956 198 G HA2 0.165 4.125 3.960 -0.000 0.000 0.189 198 G HA3 0.165 4.125 3.960 -0.000 0.000 0.189 198 G C -1.662 173.367 174.900 0.214 0.000 1.568 198 G CA -0.509 44.592 45.100 0.001 0.000 1.002 198 G HN 0.030 nan 8.290 nan 0.000 0.653 199 V N 2.163 122.188 119.914 0.186 0.000 2.851 199 V HA 0.719 4.839 4.120 -0.000 0.000 0.307 199 V C -0.490 175.821 176.094 0.363 0.000 1.129 199 V CA -0.751 61.690 62.300 0.235 0.000 0.932 199 V CB 2.123 33.975 31.823 0.048 0.000 1.024 199 V HN 0.785 nan 8.190 nan 0.000 0.426 200 E N 4.845 125.254 120.200 0.348 0.000 2.214 200 E HA 0.754 5.104 4.350 -0.000 0.000 0.274 200 E C -1.441 175.366 176.600 0.344 0.000 0.977 200 E CA -0.390 56.193 56.400 0.305 0.000 0.827 200 E CB 2.087 31.907 29.700 0.199 0.000 1.130 200 E HN 0.565 nan 8.360 nan 0.000 0.394 201 F N -2.183 117.813 119.950 0.077 0.000 2.703 201 F HA 0.371 4.898 4.527 -0.000 0.000 0.308 201 F C -0.777 175.066 175.800 0.072 0.000 1.126 201 F CA -1.203 56.846 58.000 0.080 0.000 0.959 201 F CB 0.881 39.941 39.000 0.099 0.000 1.297 201 F HN 0.077 nan 8.300 nan 0.000 0.441 202 T N 2.266 116.925 114.554 0.175 0.000 2.851 202 T HA 0.206 4.556 4.350 -0.000 0.000 0.298 202 T C 1.283 176.032 174.700 0.081 0.000 0.977 202 T CA -0.465 61.666 62.100 0.051 0.000 1.126 202 T CB 1.614 70.540 68.868 0.096 0.000 0.916 202 T HN 0.597 nan 8.240 nan 0.000 0.529 203 V N 4.397 124.252 119.914 -0.098 0.000 2.282 203 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 203 V C 2.644 178.816 176.094 0.130 0.000 1.057 203 V CA 2.017 64.295 62.300 -0.037 0.000 1.032 203 V CB -0.680 31.042 31.823 -0.169 0.000 0.645 203 V HN 0.949 nan 8.190 nan 0.000 0.447 204 K N -0.035 120.407 120.400 0.069 0.000 2.286 204 K HA -0.244 4.076 4.320 -0.000 0.000 0.203 204 K C 1.269 177.928 176.600 0.098 0.000 1.045 204 K CA 2.096 58.425 56.287 0.068 0.000 0.935 204 K CB -0.386 32.139 32.500 0.042 0.000 0.737 204 K HN 0.405 nan 8.250 nan 0.000 0.460 205 D N 0.747 121.237 120.400 0.150 0.000 2.305 205 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 205 D C 0.931 177.311 176.300 0.134 0.000 0.974 205 D CA 1.157 55.241 54.000 0.140 0.000 0.871 205 D CB 0.456 41.355 40.800 0.163 0.000 0.947 205 D HN 0.490 nan 8.370 nan 0.000 0.516 206 G N 0.052 108.985 108.800 0.222 0.000 2.795 206 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.664 206 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.664 206 G C -0.737 174.033 174.900 -0.217 0.000 1.381 206 G CA -0.411 44.731 45.100 0.069 0.000 0.853 206 G HN 0.397 nan 8.290 nan 0.000 0.545 207 H N 0.001 118.674 119.070 -0.661 0.000 3.123 207 H HA 0.450 5.006 4.556 -0.000 0.000 0.346 207 H C 0.777 175.763 175.328 -0.569 0.000 1.138 207 H CA 0.344 55.915 56.048 -0.796 0.000 1.273 207 H CB 1.335 30.134 29.762 -1.604 0.000 1.926 207 H HN 1.942 nan 8.280 nan 0.000 0.524 208 L N 2.833 123.556 121.223 -0.834 0.000 3.519 208 L HA -0.342 3.997 4.340 -0.000 0.000 0.056 208 L C -0.326 176.348 176.870 -0.326 0.000 4.396 208 L CA 2.789 57.346 54.840 -0.472 0.000 0.548 208 L CB -1.560 40.213 42.059 -0.477 0.000 3.530 208 L HN 0.950 nan 8.230 nan 0.000 0.816 209 C N -5.980 113.065 119.300 -0.425 0.000 3.288 209 C HA 0.675 5.135 4.460 -0.000 0.000 0.318 209 C C -1.432 173.365 174.990 -0.322 0.000 1.356 209 C CA -0.580 58.113 59.018 -0.541 0.000 1.359 209 C CB 0.722 27.918 27.740 -0.907 0.000 1.688 209 C HN 0.384 nan 8.230 nan 0.000 0.467 210 P HA -0.128 nan 4.420 nan 0.000 0.217 210 P C 1.750 179.009 177.300 -0.067 0.000 1.151 210 P CA 3.279 66.330 63.100 -0.081 0.000 0.849 210 P CB -0.079 31.640 31.700 0.031 0.000 0.787 211 A N -1.266 121.494 122.820 -0.099 0.000 1.940 211 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 211 A C 2.051 179.566 177.584 -0.115 0.000 1.176 211 A CA 1.509 53.466 52.037 -0.134 0.000 0.631 211 A CB -1.508 17.420 19.000 -0.120 0.000 0.814 211 A HN 0.079 nan 8.150 nan 0.000 0.446 212 L N -0.462 120.690 121.223 -0.118 0.000 1.961 212 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 212 L C 3.053 179.970 176.870 0.078 0.000 1.072 212 L CA 2.071 56.881 54.840 -0.050 0.000 0.749 212 L CB -1.286 40.678 42.059 -0.158 0.000 0.889 212 L HN 0.395 nan 8.230 nan 0.000 0.432 213 A N -0.641 122.248 122.820 0.115 0.000 1.915 213 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 213 A C 2.320 179.915 177.584 0.018 0.000 1.198 213 A CA 2.397 54.530 52.037 0.160 0.000 0.647 213 A CB -0.589 18.491 19.000 0.132 0.000 0.825 213 A HN 0.470 nan 8.150 nan 0.000 0.456 214 K N -0.762 119.612 120.400 -0.044 0.000 2.025 214 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 214 K C 2.431 178.967 176.600 -0.107 0.000 1.049 214 K CA 1.058 57.283 56.287 -0.103 0.000 0.933 214 K CB -0.372 32.011 32.500 -0.194 0.000 0.714 214 K HN 0.455 nan 8.250 nan 0.000 0.438 215 A N 1.830 124.592 122.820 -0.096 0.000 1.858 215 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 215 A C 2.456 179.995 177.584 -0.075 0.000 1.190 215 A CA 1.998 53.987 52.037 -0.080 0.000 0.617 215 A CB -1.087 17.877 19.000 -0.060 0.000 0.827 215 A HN 0.206 nan 8.150 nan 0.000 0.443 216 V N -2.068 117.810 119.914 -0.059 0.000 2.546 216 V HA -0.234 3.886 4.120 -0.000 0.000 0.254 216 V C 1.816 177.785 176.094 -0.208 0.000 1.076 216 V CA 2.526 64.752 62.300 -0.122 0.000 1.087 216 V CB -0.858 30.877 31.823 -0.147 0.000 0.674 216 V HN 0.505 nan 8.190 nan 0.000 0.470 217 K N 0.702 120.999 120.400 -0.172 0.000 2.459 217 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 217 K C 1.740 178.250 176.600 -0.150 0.000 1.030 217 K CA 1.058 57.231 56.287 -0.191 0.000 1.026 217 K CB 0.030 32.450 32.500 -0.134 0.000 0.809 217 K HN 0.820 nan 8.250 nan 0.000 0.504 218 T N -2.716 111.765 114.554 -0.121 0.000 3.040 218 T HA 0.315 4.664 4.350 -0.000 0.000 0.266 218 T C 0.441 175.100 174.700 -0.070 0.000 1.005 218 T CA -0.420 61.633 62.100 -0.080 0.000 0.906 218 T CB 0.153 68.985 68.868 -0.060 0.000 1.082 218 T HN -0.145 nan 8.240 nan 0.000 0.531 219 M N 1.488 121.024 119.600 -0.107 0.000 2.528 219 M HA 0.535 5.014 4.480 -0.000 0.000 0.318 219 M C -0.226 176.028 176.300 -0.077 0.000 1.195 219 M CA -0.772 54.482 55.300 -0.076 0.000 1.000 219 M CB 2.084 34.639 32.600 -0.074 0.000 1.615 219 M HN -0.043 nan 8.290 nan 0.000 0.469 220 K N 0.665 121.068 120.400 0.005 0.000 2.210 220 K HA 0.391 4.711 4.320 -0.000 0.000 0.236 220 K C -0.578 176.114 176.600 0.153 0.000 1.016 220 K CA -1.031 55.306 56.287 0.083 0.000 0.913 220 K CB 0.950 33.497 32.500 0.077 0.000 1.141 220 K HN 0.448 nan 8.250 nan 0.000 0.462 221 K N 0.733 121.294 120.400 0.269 0.000 2.419 221 K HA -0.036 4.284 4.320 -0.000 0.000 0.282 221 K C 0.484 177.146 176.600 0.104 0.000 1.056 221 K CA 1.099 57.534 56.287 0.246 0.000 1.035 221 K CB -0.242 32.309 32.500 0.085 0.000 0.921 221 K HN 0.819 nan 8.250 nan 0.000 0.472 222 G N 2.951 111.805 108.800 0.091 0.000 2.176 222 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.253 222 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.253 222 G C 0.001 174.921 174.900 0.034 0.000 0.979 222 G CA 0.324 45.452 45.100 0.046 0.000 0.641 222 G HN 0.729 nan 8.290 nan 0.000 0.530 223 E N 1.202 121.427 120.200 0.042 0.000 2.480 223 E HA 0.301 4.650 4.350 -0.000 0.000 0.258 223 E C 0.188 176.797 176.600 0.016 0.000 0.984 223 E CA 0.300 56.714 56.400 0.024 0.000 0.930 223 E CB 0.164 29.878 29.700 0.023 0.000 0.936 223 E HN 0.437 nan 8.360 nan 0.000 0.466 224 K N 3.623 124.029 120.400 0.010 0.000 2.274 224 K HA 0.390 4.710 4.320 -0.000 0.000 0.262 224 K C -0.662 175.945 176.600 0.011 0.000 0.961 224 K CA -0.814 55.478 56.287 0.010 0.000 0.833 224 K CB 1.867 34.370 32.500 0.005 0.000 1.102 224 K HN 0.357 nan 8.250 nan 0.000 0.436 225 V N 0.418 120.343 119.914 0.018 0.000 3.040 225 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 225 V C -1.150 174.962 176.094 0.029 0.000 1.115 225 V CA -1.204 61.109 62.300 0.021 0.000 0.998 225 V CB 1.865 33.700 31.823 0.019 0.000 1.042 225 V HN 0.784 nan 8.190 nan 0.000 0.433 226 L N 3.260 124.502 121.223 0.033 0.000 2.333 226 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 226 L C -1.347 175.553 176.870 0.049 0.000 1.004 226 L CA -0.642 54.223 54.840 0.041 0.000 0.820 226 L CB 1.419 43.501 42.059 0.038 0.000 1.247 226 L HN 0.745 nan 8.230 nan 0.000 0.416 227 L N 5.145 126.396 121.223 0.047 0.000 2.309 227 L HA 0.694 5.034 4.340 -0.000 0.000 0.282 227 L C 0.058 176.967 176.870 0.065 0.000 1.036 227 L CA -0.609 54.258 54.840 0.045 0.000 0.806 227 L CB 1.725 43.791 42.059 0.011 0.000 1.220 227 L HN 0.767 nan 8.230 nan 0.000 0.429 228 A N 3.953 126.832 122.820 0.099 0.000 2.273 228 A HA 0.722 5.042 4.320 -0.000 0.000 0.315 228 A C -0.740 176.896 177.584 0.088 0.000 1.256 228 A CA -0.439 51.675 52.037 0.128 0.000 0.851 228 A CB 1.090 20.226 19.000 0.227 0.000 1.172 228 A HN 0.412 nan 8.150 nan 0.000 0.508 229 V N 3.773 123.725 119.914 0.063 0.000 2.525 229 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 229 V C -0.069 176.059 176.094 0.057 0.000 1.034 229 V CA -0.904 61.417 62.300 0.035 0.000 0.863 229 V CB 1.665 33.498 31.823 0.017 0.000 0.999 229 V HN 0.915 nan 8.190 nan 0.000 0.423 230 K N 4.389 124.824 120.400 0.060 0.000 2.126 230 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 230 K C -1.768 174.850 176.600 0.030 0.000 1.007 230 K CA -1.573 54.745 56.287 0.052 0.000 0.928 230 K CB 1.138 33.666 32.500 0.045 0.000 1.013 230 K HN 0.249 nan 8.250 nan 0.000 0.473 231 P HA -0.239 nan 4.420 nan 0.000 0.216 231 P C 1.021 178.262 177.300 -0.097 0.000 1.150 231 P CA 1.438 64.526 63.100 -0.020 0.000 0.843 231 P CB 0.167 31.859 31.700 -0.015 0.000 0.787 232 Q N -1.849 117.837 119.800 -0.190 0.000 2.226 232 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 232 Q C 1.021 176.708 176.000 -0.523 0.000 0.975 232 Q CA 1.555 57.126 55.803 -0.387 0.000 0.866 232 Q CB -1.059 27.343 28.738 -0.560 0.000 0.915 232 Q HN 0.413 nan 8.270 nan 0.000 0.440 233 Y N 0.520 120.742 120.300 -0.130 0.000 2.485 233 Y HA 0.393 4.942 4.550 -0.000 0.000 0.260 233 Y C 1.509 177.252 175.900 -0.261 0.000 1.173 233 Y CA 0.039 58.036 58.100 -0.172 0.000 1.252 233 Y CB 0.628 38.997 38.460 -0.151 0.000 1.123 233 Y HN 0.153 nan 8.280 nan 0.000 0.524 234 G N -1.368 107.315 108.800 -0.196 0.000 3.364 234 G HA2 0.205 4.165 3.960 -0.000 0.000 0.191 234 G HA3 0.205 4.165 3.960 -0.000 0.000 0.191 234 G C -0.174 174.386 174.900 -0.567 0.000 1.352 234 G CA -0.375 44.520 45.100 -0.343 0.000 0.758 234 G HN 0.067 nan 8.290 nan 0.000 0.730 235 F N 1.897 121.824 119.950 -0.039 0.000 2.654 235 F HA 0.465 4.992 4.527 -0.000 0.000 0.303 235 F C 1.605 177.374 175.800 -0.052 0.000 1.099 235 F CA 0.003 57.974 58.000 -0.048 0.000 1.270 235 F CB 0.591 39.564 39.000 -0.045 0.000 1.024 235 F HN 0.783 nan 8.300 nan 0.000 0.548 236 G N 1.025 109.851 108.800 0.044 0.000 2.633 236 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.263 236 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.263 236 G C 0.765 175.679 174.900 0.024 0.000 1.310 236 G CA 0.547 45.643 45.100 -0.006 0.000 0.914 236 G HN 0.350 nan 8.290 nan 0.000 0.569 237 E N -1.642 118.557 120.200 -0.001 0.000 2.110 237 E HA -0.312 4.037 4.350 -0.000 0.000 0.225 237 E C 2.765 179.372 176.600 0.012 0.000 1.063 237 E CA 2.661 59.062 56.400 0.002 0.000 0.906 237 E CB -0.230 29.464 29.700 -0.009 0.000 0.795 237 E HN 0.455 nan 8.360 nan 0.000 0.479 238 M N 0.001 119.610 119.600 0.015 0.000 2.252 238 M HA -0.191 4.288 4.480 -0.000 0.000 0.255 238 M C 1.323 177.633 176.300 0.017 0.000 1.085 238 M CA 1.791 57.102 55.300 0.017 0.000 1.059 238 M CB -1.509 31.109 32.600 0.030 0.000 1.375 238 M HN 0.405 nan 8.290 nan 0.000 0.409 239 G N -0.052 108.773 108.800 0.043 0.000 2.568 239 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.334 239 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.334 239 G C 0.172 175.049 174.900 -0.038 0.000 1.348 239 G CA 0.591 45.711 45.100 0.035 0.000 0.949 239 G HN 0.661 nan 8.290 nan 0.000 0.532 240 R N 0.070 120.463 120.500 -0.177 0.000 2.651 240 R HA 0.519 4.859 4.340 -0.000 0.000 0.278 240 R C -2.432 173.746 176.300 -0.203 0.000 1.010 240 R CA -1.583 54.351 56.100 -0.275 0.000 0.896 240 R CB 2.224 32.087 30.300 -0.729 0.000 1.211 240 R HN 0.471 nan 8.270 nan 0.000 0.456 241 P HA 0.190 nan 4.420 nan 0.000 0.286 241 P C -1.251 175.980 177.300 -0.114 0.000 1.293 241 P CA -0.434 62.603 63.100 -0.105 0.000 0.770 241 P CB 0.523 32.181 31.700 -0.069 0.000 1.206 242 A N -0.317 122.456 122.820 -0.078 0.000 2.258 242 A HA 0.625 4.945 4.320 -0.000 0.000 0.316 242 A C 0.446 178.000 177.584 -0.050 0.000 1.279 242 A CA -0.484 51.514 52.037 -0.066 0.000 0.876 242 A CB 0.025 18.994 19.000 -0.050 0.000 1.170 242 A HN 0.621 nan 8.150 nan 0.000 0.520 243 A N 2.242 125.034 122.820 -0.047 0.000 2.275 243 A HA 0.713 5.032 4.320 -0.000 0.000 0.276 243 A C 1.332 178.904 177.584 -0.019 0.000 1.232 243 A CA 0.839 52.858 52.037 -0.030 0.000 0.814 243 A CB -0.653 18.331 19.000 -0.026 0.000 1.145 243 A HN 2.894 nan 8.150 nan 0.000 0.508 244 G N -1.223 107.571 108.800 -0.011 0.000 2.632 244 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.224 244 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.224 244 G C -0.421 174.477 174.900 -0.002 0.000 1.341 244 G CA 0.195 45.292 45.100 -0.005 0.000 0.880 244 G HN 1.507 nan 8.290 nan 0.000 0.566 245 E N -0.012 120.191 120.200 0.005 0.000 3.037 245 E HA 0.577 4.926 4.350 -0.000 0.000 0.220 245 E C 0.690 177.299 176.600 0.016 0.000 1.142 245 E CA -0.205 56.200 56.400 0.008 0.000 0.888 245 E CB 0.851 30.558 29.700 0.013 0.000 1.329 245 E HN 1.649 nan 8.360 nan 0.000 0.409 246 G N 1.731 110.534 108.800 0.004 0.000 4.308 246 G HA2 0.082 4.042 3.960 -0.000 0.000 0.198 246 G HA3 0.082 4.042 3.960 -0.000 0.000 0.198 246 G C 0.492 175.368 174.900 -0.039 0.000 0.980 246 G CA -0.039 45.052 45.100 -0.015 0.000 0.961 246 G HN 0.511 nan 8.290 nan 0.000 0.318 247 G N 0.785 109.561 108.800 -0.040 0.000 2.476 247 G HA2 0.646 4.606 3.960 -0.000 0.000 0.269 247 G HA3 0.646 4.606 3.960 -0.000 0.000 0.269 247 G C 0.318 175.162 174.900 -0.094 0.000 1.195 247 G CA 0.651 45.719 45.100 -0.052 0.000 0.843 247 G HN 1.157 nan 8.290 nan 0.000 0.545 248 A N 0.730 123.499 122.820 -0.084 0.000 2.450 248 A HA 0.477 4.797 4.320 -0.000 0.000 0.255 248 A C 0.247 177.757 177.584 -0.123 0.000 1.096 248 A CA -0.249 51.723 52.037 -0.109 0.000 0.778 248 A CB 0.405 19.360 19.000 -0.075 0.000 1.031 248 A HN 0.834 nan 8.150 nan 0.000 0.494 249 V N 5.386 125.184 119.914 -0.194 0.000 2.383 249 V HA 0.272 4.391 4.120 -0.000 0.000 0.275 249 V C -2.233 173.817 176.094 -0.073 0.000 1.036 249 V CA -1.603 60.610 62.300 -0.144 0.000 0.889 249 V CB 1.001 32.672 31.823 -0.253 0.000 0.985 249 V HN 0.761 nan 8.190 nan 0.000 0.459 250 P HA 0.184 nan 4.420 nan 0.000 0.267 250 P C -2.523 174.780 177.300 0.005 0.000 1.209 250 P CA -1.204 61.888 63.100 -0.013 0.000 0.763 250 P CB -0.237 31.462 31.700 -0.002 0.000 0.816 251 P HA -0.223 nan 4.420 nan 0.000 0.258 251 P C 0.093 177.405 177.300 0.019 0.000 1.128 251 P CA 1.215 64.323 63.100 0.013 0.000 0.760 251 P CB -0.323 31.379 31.700 0.003 0.000 0.715 252 N N -1.333 117.384 118.700 0.027 0.000 2.747 252 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 252 N C 0.044 175.571 175.510 0.029 0.000 1.107 252 N CA 1.341 54.404 53.050 0.021 0.000 0.707 252 N CB -1.840 36.652 38.487 0.008 0.000 1.054 252 N HN 0.543 nan 8.380 nan 0.000 0.555 253 A N -0.402 122.445 122.820 0.046 0.000 2.279 253 A HA 0.739 5.059 4.320 -0.000 0.000 0.303 253 A C 0.557 178.180 177.584 0.066 0.000 1.108 253 A CA -0.185 51.882 52.037 0.051 0.000 0.830 253 A CB 0.924 19.954 19.000 0.051 0.000 1.106 253 A HN 0.142 nan 8.150 nan 0.000 0.493 254 S N -0.544 115.193 115.700 0.062 0.000 2.687 254 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 254 S C -0.514 174.132 174.600 0.077 0.000 1.170 254 S CA -0.374 57.866 58.200 0.067 0.000 1.008 254 S CB 0.755 63.994 63.200 0.064 0.000 1.026 254 S HN 0.513 nan 8.310 nan 0.000 0.541 255 L N 1.242 122.512 121.223 0.078 0.000 2.388 255 L HA 0.671 5.011 4.340 -0.000 0.000 0.264 255 L C -1.217 175.697 176.870 0.072 0.000 0.998 255 L CA -0.929 53.962 54.840 0.085 0.000 0.817 255 L CB 1.966 44.086 42.059 0.101 0.000 1.338 255 L HN 0.300 nan 8.230 nan 0.000 0.414 256 V N 3.487 123.444 119.914 0.071 0.000 2.448 256 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 256 V C -0.340 175.796 176.094 0.069 0.000 1.025 256 V CA -0.291 62.048 62.300 0.066 0.000 0.859 256 V CB 2.047 33.905 31.823 0.059 0.000 0.988 256 V HN 0.470 nan 8.190 nan 0.000 0.431 257 I N 3.667 124.276 120.570 0.064 0.000 2.468 257 I HA 0.394 4.563 4.170 -0.000 0.000 0.285 257 I C -0.886 175.276 176.117 0.076 0.000 1.039 257 I CA -0.707 60.638 61.300 0.076 0.000 1.074 257 I CB 1.972 40.003 38.000 0.052 0.000 1.228 257 I HN 0.441 nan 8.210 nan 0.000 0.436 258 D N 6.247 126.702 120.400 0.091 0.000 2.390 258 D HA 0.409 5.048 4.640 -0.000 0.000 0.249 258 D C -0.649 175.721 176.300 0.117 0.000 1.144 258 D CA 0.127 54.176 54.000 0.081 0.000 0.880 258 D CB 2.130 42.969 40.800 0.065 0.000 1.182 258 D HN 0.156 nan 8.370 nan 0.000 0.451 259 L N 1.844 123.118 121.223 0.084 0.000 2.431 259 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 259 L C -0.959 175.943 176.870 0.053 0.000 0.978 259 L CA -0.446 54.452 54.840 0.096 0.000 0.822 259 L CB 2.117 44.222 42.059 0.077 0.000 1.310 259 L HN 0.301 nan 8.230 nan 0.000 0.409 260 E N 3.776 124.002 120.200 0.043 0.000 2.256 260 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 260 E C -1.816 174.781 176.600 -0.005 0.000 0.877 260 E CA -0.910 55.493 56.400 0.005 0.000 0.757 260 E CB 2.009 31.693 29.700 -0.026 0.000 1.183 260 E HN 0.613 nan 8.360 nan 0.000 0.418 261 L N 6.292 127.521 121.223 0.010 0.000 2.268 261 L HA 0.207 4.547 4.340 -0.000 0.000 0.289 261 L C -0.008 176.898 176.870 0.060 0.000 1.064 261 L CA 0.222 55.079 54.840 0.029 0.000 0.824 261 L CB 1.030 43.106 42.059 0.030 0.000 1.202 261 L HN 0.592 nan 8.230 nan 0.000 0.433 262 V N 2.689 122.620 119.914 0.029 0.000 2.374 262 V HA 0.209 4.328 4.120 -0.000 0.000 0.241 262 V C 0.892 177.089 176.094 0.172 0.000 1.034 262 V CA 1.277 63.611 62.300 0.056 0.000 1.037 262 V CB -0.372 31.432 31.823 -0.032 0.000 0.682 262 V HN 0.904 nan 8.190 nan 0.000 0.463 263 S N -1.713 114.153 115.700 0.276 0.000 2.661 263 S HA 0.606 5.076 4.470 -0.000 0.000 0.268 263 S C -1.619 173.232 174.600 0.418 0.000 1.162 263 S CA -0.664 57.683 58.200 0.244 0.000 0.817 263 S CB 1.882 65.151 63.200 0.115 0.000 1.141 263 S HN 0.660 nan 8.310 nan 0.000 0.477 264 W N -0.216 121.079 121.300 -0.009 0.000 2.959 264 W HA 0.819 5.478 4.660 -0.000 0.000 0.358 264 W C -2.450 174.041 176.519 -0.047 0.000 1.228 264 W CA -0.991 56.333 57.345 -0.034 0.000 1.183 264 W CB 0.617 30.028 29.460 -0.080 0.000 1.467 264 W HN 0.720 nan 8.180 nan 0.000 0.578 265 K N 1.283 121.771 120.400 0.147 0.000 2.345 265 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 265 K C -0.860 175.868 176.600 0.213 0.000 0.934 265 K CA -0.942 55.372 56.287 0.045 0.000 0.801 265 K CB 2.190 34.710 32.500 0.032 0.000 1.137 265 K HN 0.365 nan 8.250 nan 0.000 0.424 266 T N 2.286 116.922 114.554 0.136 0.000 2.761 266 T HA 0.186 4.535 4.350 -0.000 0.000 0.296 266 T C -0.182 174.577 174.700 0.099 0.000 0.934 266 T CA -0.435 61.768 62.100 0.173 0.000 1.091 266 T CB 0.398 69.337 68.868 0.119 0.000 0.896 266 T HN 0.156 nan 8.240 nan 0.000 0.515 267 V N 4.058 124.028 119.914 0.094 0.000 2.417 267 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 267 V C 0.607 176.732 176.094 0.052 0.000 1.024 267 V CA -0.736 61.601 62.300 0.062 0.000 0.861 267 V CB 1.825 33.680 31.823 0.054 0.000 0.985 267 V HN 0.842 nan 8.190 nan 0.000 0.436 268 T N 3.975 118.554 114.554 0.041 0.000 2.929 268 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 268 T C -0.458 174.253 174.700 0.019 0.000 1.014 268 T CA -0.454 61.664 62.100 0.030 0.000 1.051 268 T CB 1.161 70.046 68.868 0.028 0.000 1.028 268 T HN 0.777 nan 8.240 nan 0.000 0.485 269 E N 2.211 122.418 120.200 0.012 0.000 2.158 269 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 269 E C -0.674 175.917 176.600 -0.016 0.000 0.911 269 E CA -0.393 56.009 56.400 0.004 0.000 0.767 269 E CB 1.760 31.466 29.700 0.010 0.000 1.120 269 E HN 0.441 nan 8.360 nan 0.000 0.405 270 I N 1.329 121.876 120.570 -0.039 0.000 2.910 270 I HA 0.620 4.790 4.170 -0.000 0.000 0.310 270 I C 0.300 176.338 176.117 -0.131 0.000 1.043 270 I CA -0.451 60.804 61.300 -0.074 0.000 1.053 270 I CB 2.096 40.049 38.000 -0.078 0.000 1.242 270 I HN 0.713 nan 8.210 nan 0.000 0.452 271 G N 2.748 111.452 108.800 -0.160 0.000 2.705 271 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.686 271 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.686 271 G C -0.075 174.768 174.900 -0.096 0.000 1.285 271 G CA -0.025 44.951 45.100 -0.207 0.000 0.800 271 G HN 0.777 nan 8.290 nan 0.000 0.611 272 D N 0.210 120.570 120.400 -0.066 0.000 2.127 272 D HA -0.123 4.517 4.640 -0.000 0.000 0.190 272 D C 1.950 178.251 176.300 0.002 0.000 1.000 272 D CA 2.149 56.139 54.000 -0.017 0.000 0.839 272 D CB -0.224 40.579 40.800 0.005 0.000 0.955 272 D HN 0.566 nan 8.370 nan 0.000 0.446 273 D N -0.410 120.005 120.400 0.026 0.000 2.244 273 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 273 D C 0.874 177.197 176.300 0.040 0.000 1.006 273 D CA 1.412 55.448 54.000 0.061 0.000 0.888 273 D CB 0.148 41.034 40.800 0.144 0.000 0.912 273 D HN 0.109 nan 8.370 nan 0.000 0.452 274 K N -1.720 118.682 120.400 0.003 0.000 3.341 274 K HA -0.246 4.074 4.320 -0.000 0.000 0.305 274 K C 0.837 177.449 176.600 0.019 0.000 1.270 274 K CA 0.741 57.029 56.287 0.001 0.000 0.897 274 K CB -1.724 30.784 32.500 0.014 0.000 1.264 274 K HN 0.352 nan 8.250 nan 0.000 0.468 275 K N 0.103 120.528 120.400 0.042 0.000 2.296 275 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 275 K C 0.861 177.511 176.600 0.084 0.000 1.048 275 K CA 0.484 56.834 56.287 0.106 0.000 0.966 275 K CB 0.149 32.794 32.500 0.242 0.000 0.754 275 K HN 0.183 nan 8.250 nan 0.000 0.466 276 I N 2.532 123.100 120.570 -0.002 0.000 2.396 276 I HA 0.045 4.214 4.170 -0.000 0.000 0.289 276 I C -0.305 175.812 176.117 0.001 0.000 1.056 276 I CA -0.226 61.064 61.300 -0.017 0.000 1.365 276 I CB 0.648 38.568 38.000 -0.133 0.000 1.407 276 I HN -0.057 nan 8.210 nan 0.000 0.509 277 L N 7.584 128.825 121.223 0.030 0.000 2.260 277 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 277 L C 0.143 177.034 176.870 0.035 0.000 1.057 277 L CA -0.437 54.424 54.840 0.035 0.000 0.811 277 L CB 0.645 42.734 42.059 0.050 0.000 1.184 277 L HN 0.550 nan 8.230 nan 0.000 0.429 278 K N 4.714 125.131 120.400 0.028 0.000 2.316 278 K HA 0.281 4.601 4.320 -0.000 0.000 0.267 278 K C -0.709 175.914 176.600 0.038 0.000 1.025 278 K CA -0.662 55.645 56.287 0.033 0.000 0.896 278 K CB 1.060 33.573 32.500 0.022 0.000 1.124 278 K HN 0.405 nan 8.250 nan 0.000 0.451 279 K N 4.603 125.028 120.400 0.043 0.000 2.281 279 K HA 0.176 4.496 4.320 -0.000 0.000 0.272 279 K C -0.819 175.798 176.600 0.028 0.000 1.048 279 K CA -0.668 55.643 56.287 0.040 0.000 0.898 279 K CB 1.188 33.714 32.500 0.044 0.000 1.128 279 K HN 0.344 nan 8.250 nan 0.000 0.460 280 V N 7.060 126.986 119.914 0.020 0.000 2.485 280 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 280 V C 1.274 177.359 176.094 -0.015 0.000 1.022 280 V CA 0.325 62.626 62.300 0.002 0.000 1.067 280 V CB 0.652 32.471 31.823 -0.006 0.000 0.967 280 V HN 0.844 nan 8.190 nan 0.000 0.479 281 L N 3.620 124.835 121.223 -0.014 0.000 2.357 281 L HA 0.301 4.641 4.340 -0.000 0.000 0.211 281 L C 1.000 177.845 176.870 -0.041 0.000 1.075 281 L CA 0.510 55.333 54.840 -0.027 0.000 0.830 281 L CB 0.067 42.115 42.059 -0.018 0.000 0.996 281 L HN 0.568 nan 8.230 nan 0.000 0.467 282 K N 0.782 121.163 120.400 -0.032 0.000 2.565 282 K HA 0.206 4.525 4.320 -0.000 0.000 0.249 282 K C -0.591 175.993 176.600 -0.026 0.000 0.958 282 K CA -0.517 55.748 56.287 -0.036 0.000 0.806 282 K CB 1.948 34.431 32.500 -0.028 0.000 1.194 282 K HN -0.189 nan 8.250 nan 0.000 0.434 286 G N 0.863 109.724 108.800 0.102 0.000 2.508 286 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 286 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 286 G C -0.033 175.000 174.900 0.221 0.000 1.287 286 G CA 0.816 46.020 45.100 0.174 0.000 0.916 286 G HN 1.791 nan 8.290 nan 0.000 0.574 287 Y N -1.269 119.059 120.300 0.047 0.000 2.888 287 Y HA -0.157 4.393 4.550 -0.000 0.000 0.465 287 Y C 0.225 176.162 175.900 0.061 0.000 1.225 287 Y CA 1.668 59.796 58.100 0.047 0.000 2.456 287 Y CB -1.261 37.221 38.460 0.037 0.000 1.232 287 Y HN 1.115 nan 8.280 nan 0.000 0.626 288 E N 3.909 123.887 120.200 -0.370 0.000 2.398 288 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 288 E C -0.522 176.057 176.600 -0.035 0.000 1.046 288 E CA -0.116 56.159 56.400 -0.208 0.000 0.908 288 E CB 0.547 30.097 29.700 -0.250 0.000 0.963 288 E HN 0.331 nan 8.360 nan 0.000 0.431 289 R N 2.747 123.155 120.500 -0.153 0.000 2.795 289 R HA 0.376 4.716 4.340 -0.000 0.000 0.275 289 R C -2.498 173.411 176.300 -0.651 0.000 0.981 289 R CA -2.120 53.762 56.100 -0.364 0.000 0.917 289 R CB 1.672 31.857 30.300 -0.192 0.000 1.202 289 R HN 0.352 nan 8.270 nan 0.000 0.469 290 P HA 0.005 nan 4.420 nan 0.000 0.269 290 P C -1.114 175.971 177.300 -0.358 0.000 1.215 290 P CA -0.246 62.337 63.100 -0.863 0.000 0.780 290 P CB 0.506 31.778 31.700 -0.713 0.000 0.898 291 N N -0.152 118.425 118.700 -0.205 0.000 2.525 291 N HA 0.182 4.921 4.740 -0.000 0.000 0.288 291 N C -0.577 174.882 175.510 -0.084 0.000 1.242 291 N CA -0.794 52.190 53.050 -0.110 0.000 0.905 291 N CB 0.569 39.022 38.487 -0.056 0.000 1.258 291 N HN 0.319 nan 8.380 nan 0.000 0.551 292 E N -1.238 118.931 120.200 -0.051 0.000 2.398 292 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 292 E C 0.704 177.289 176.600 -0.024 0.000 1.046 292 E CA 0.331 56.712 56.400 -0.031 0.000 0.908 292 E CB 0.076 29.766 29.700 -0.017 0.000 0.963 292 E HN 0.854 nan 8.360 nan 0.000 0.431 293 G N 1.903 110.694 108.800 -0.015 0.000 2.396 293 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.242 293 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.242 293 G C 0.579 175.461 174.900 -0.031 0.000 1.069 293 G CA 0.047 45.139 45.100 -0.013 0.000 0.633 293 G HN 0.944 nan 8.290 nan 0.000 0.517 294 A N 0.200 122.990 122.820 -0.049 0.000 2.587 294 A HA 0.465 4.785 4.320 -0.000 0.000 0.233 294 A C 0.674 178.192 177.584 -0.111 0.000 1.049 294 A CA 1.016 53.020 52.037 -0.056 0.000 0.754 294 A CB 0.427 19.389 19.000 -0.064 0.000 0.977 294 A HN 1.313 nan 8.150 nan 0.000 0.509 295 V N 3.309 123.170 119.914 -0.089 0.000 2.439 295 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 295 V C 0.046 176.044 176.094 -0.160 0.000 1.039 295 V CA -0.349 61.862 62.300 -0.148 0.000 0.913 295 V CB 1.263 33.032 31.823 -0.089 0.000 0.983 295 V HN 0.681 nan 8.190 nan 0.000 0.460 296 V N 3.896 123.614 119.914 -0.326 0.000 2.686 296 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 296 V C -0.145 175.746 176.094 -0.338 0.000 1.065 296 V CA -0.306 61.797 62.300 -0.329 0.000 0.894 296 V CB 2.681 34.097 31.823 -0.678 0.000 1.004 296 V HN 0.966 nan 8.190 nan 0.000 0.424 297 T N 5.373 119.830 114.554 -0.162 0.000 2.758 297 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 297 T C -0.788 173.900 174.700 -0.021 0.000 0.981 297 T CA -0.236 61.801 62.100 -0.105 0.000 0.965 297 T CB 0.942 69.775 68.868 -0.058 0.000 0.927 297 T HN 1.012 nan 8.240 nan 0.000 0.448 298 V N 2.165 122.119 119.914 0.066 0.000 3.102 298 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 298 V C -1.067 175.159 176.094 0.220 0.000 1.135 298 V CA -1.325 61.070 62.300 0.160 0.000 1.022 298 V CB 2.028 34.021 31.823 0.282 0.000 1.056 298 V HN 0.881 nan 8.190 nan 0.000 0.436 299 K N 3.365 123.846 120.400 0.135 0.000 2.244 299 K HA 0.798 5.118 4.320 -0.000 0.000 0.260 299 K C -0.911 175.757 176.600 0.114 0.000 0.951 299 K CA -0.516 55.813 56.287 0.069 0.000 0.826 299 K CB 2.224 34.605 32.500 -0.200 0.000 1.108 299 K HN 0.895 nan 8.250 nan 0.000 0.433 300 I N -1.360 119.333 120.570 0.206 0.000 2.730 300 I HA 0.552 4.721 4.170 -0.000 0.000 0.298 300 I C -0.766 175.418 176.117 0.111 0.000 1.089 300 I CA -0.696 60.691 61.300 0.145 0.000 1.041 300 I CB 2.442 40.531 38.000 0.148 0.000 1.235 300 I HN 0.494 nan 8.210 nan 0.000 0.423 301 T N 2.748 117.261 114.554 -0.069 0.000 2.928 301 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 301 T C -0.322 174.050 174.700 -0.548 0.000 1.000 301 T CA -0.370 61.586 62.100 -0.241 0.000 0.989 301 T CB 1.271 70.104 68.868 -0.057 0.000 1.005 301 T HN 1.082 nan 8.240 nan 0.000 0.442 302 G N 3.708 111.979 108.800 -0.883 0.000 2.335 302 G HA2 0.622 4.582 3.960 -0.000 0.000 0.316 302 G HA3 0.622 4.582 3.960 -0.000 0.000 0.316 302 G C -0.808 173.452 174.900 -1.068 0.000 1.129 302 G CA -0.655 43.698 45.100 -1.245 0.000 0.899 302 G HN 0.779 nan 8.290 nan 0.000 0.448 303 K N 1.749 121.908 120.400 -0.402 0.000 2.328 303 K HA 0.494 4.814 4.320 -0.000 0.000 0.246 303 K C -0.218 176.589 176.600 0.345 0.000 0.955 303 K CA -0.737 55.516 56.287 -0.056 0.000 0.817 303 K CB 2.528 35.022 32.500 -0.009 0.000 1.208 303 K HN 0.333 nan 8.250 nan 0.000 0.432 304 L N 1.316 122.741 121.223 0.337 0.000 2.468 304 L HA 0.175 4.515 4.340 -0.000 0.000 0.254 304 L C 1.755 178.712 176.870 0.145 0.000 1.171 304 L CA -0.306 54.677 54.840 0.239 0.000 0.809 304 L CB 0.194 42.347 42.059 0.156 0.000 1.155 304 L HN 0.629 nan 8.230 nan 0.000 0.473 305 Q N 0.364 120.233 119.800 0.115 0.000 2.226 305 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 305 Q C 0.995 177.035 176.000 0.067 0.000 0.975 305 Q CA 1.383 57.239 55.803 0.089 0.000 0.866 305 Q CB 0.018 28.804 28.738 0.079 0.000 0.915 305 Q HN 0.728 nan 8.270 nan 0.000 0.440 306 D N -1.586 118.851 120.400 0.061 0.000 2.336 306 D HA 0.005 4.645 4.640 -0.000 0.000 0.229 306 D C 0.986 177.311 176.300 0.042 0.000 1.061 306 D CA 0.825 54.853 54.000 0.046 0.000 0.875 306 D CB -0.013 40.811 40.800 0.039 0.000 0.904 306 D HN 0.262 nan 8.370 nan 0.000 0.525 307 G N 0.546 109.377 108.800 0.051 0.000 2.148 307 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 307 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 307 G C 0.443 175.360 174.900 0.028 0.000 0.981 307 G CA 0.645 45.766 45.100 0.036 0.000 0.670 307 G HN 0.828 nan 8.290 nan 0.000 0.528 308 T N -1.232 113.351 114.554 0.048 0.000 2.832 308 T HA 0.564 4.914 4.350 -0.000 0.000 0.296 308 T C 0.455 175.180 174.700 0.042 0.000 0.968 308 T CA -0.161 61.963 62.100 0.039 0.000 1.107 308 T CB 1.924 70.818 68.868 0.044 0.000 0.916 308 T HN 0.793 nan 8.240 nan 0.000 0.517 309 V N 6.541 126.438 119.914 -0.028 0.000 2.439 309 V HA 0.217 4.337 4.120 -0.000 0.000 0.271 309 V C 0.752 176.788 176.094 -0.098 0.000 1.040 309 V CA -0.178 62.040 62.300 -0.136 0.000 1.002 309 V CB -0.683 31.048 31.823 -0.153 0.000 1.000 309 V HN 0.993 nan 8.190 nan 0.000 0.477 310 F N 4.194 124.079 119.950 -0.108 0.000 2.727 310 F HA 0.602 5.129 4.527 -0.000 0.000 0.302 310 F C -0.137 175.578 175.800 -0.141 0.000 1.107 310 F CA -0.305 57.622 58.000 -0.122 0.000 1.277 310 F CB 0.423 39.339 39.000 -0.141 0.000 1.079 310 F HN 0.363 nan 8.300 nan 0.000 0.594 311 L N 1.917 122.757 121.223 -0.639 0.000 2.436 311 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 311 L C -1.461 175.145 176.870 -0.439 0.000 0.974 311 L CA -1.404 53.172 54.840 -0.441 0.000 0.826 311 L CB 2.079 43.867 42.059 -0.453 0.000 1.291 311 L HN 0.105 nan 8.230 nan 0.000 0.406 312 K N 4.172 124.370 120.400 -0.336 0.000 2.471 312 K HA 0.567 4.886 4.320 -0.000 0.000 0.252 312 K C -1.427 174.995 176.600 -0.297 0.000 0.938 312 K CA -0.697 55.347 56.287 -0.405 0.000 0.796 312 K CB 2.035 34.208 32.500 -0.545 0.000 1.161 312 K HN 0.599 nan 8.250 nan 0.000 0.425 313 K N 0.930 121.228 120.400 -0.170 0.000 2.501 313 K HA 0.417 4.736 4.320 -0.000 0.000 0.252 313 K C 0.050 176.765 176.600 0.191 0.000 0.934 313 K CA 0.008 56.248 56.287 -0.077 0.000 0.797 313 K CB 1.696 34.007 32.500 -0.314 0.000 1.270 313 K HN 0.668 nan 8.250 nan 0.000 0.431 314 G N 1.865 110.797 108.800 0.220 0.000 2.195 314 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 314 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 314 G C -0.266 174.773 174.900 0.232 0.000 0.984 314 G CA 0.223 45.497 45.100 0.290 0.000 0.633 314 G HN 0.701 nan 8.290 nan 0.000 0.525 315 H N 0.981 120.074 119.070 0.040 0.000 2.836 315 H HA 0.306 4.861 4.556 -0.000 0.000 0.368 315 H C 1.425 176.766 175.328 0.021 0.000 1.164 315 H CA 0.263 56.323 56.048 0.020 0.000 1.425 315 H CB 0.501 30.259 29.762 -0.007 0.000 1.414 315 H HN 0.069 nan 8.280 nan 0.000 0.614 316 D N 0.773 121.237 120.400 0.107 0.000 2.149 316 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 316 D C 1.590 177.926 176.300 0.060 0.000 0.990 316 D CA 1.377 55.411 54.000 0.056 0.000 0.839 316 D CB 0.061 40.879 40.800 0.031 0.000 0.948 316 D HN 0.768 nan 8.370 nan 0.000 0.460 317 E N 0.803 121.046 120.200 0.072 0.000 2.445 317 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 317 E C 0.143 176.769 176.600 0.043 0.000 1.069 317 E CA 0.056 56.485 56.400 0.048 0.000 0.871 317 E CB 0.131 29.853 29.700 0.037 0.000 0.991 317 E HN 0.324 nan 8.360 nan 0.000 0.481 318 Q N 0.940 120.779 119.800 0.064 0.000 2.495 318 Q HA 0.248 4.588 4.340 -0.000 0.000 0.283 318 Q C -0.456 175.583 176.000 0.065 0.000 1.097 318 Q CA -1.019 54.815 55.803 0.052 0.000 0.836 318 Q CB 1.556 30.327 28.738 0.054 0.000 1.426 318 Q HN 0.244 nan 8.270 nan 0.000 0.459 319 E N 1.030 121.268 120.200 0.063 0.000 2.418 319 E HA 0.179 4.528 4.350 -0.000 0.000 0.261 319 E C -2.231 174.439 176.600 0.117 0.000 1.070 319 E CA -1.593 54.855 56.400 0.078 0.000 0.931 319 E CB -0.186 29.560 29.700 0.076 0.000 0.954 319 E HN 0.171 nan 8.360 nan 0.000 0.439 320 P HA 0.085 nan 4.420 nan 0.000 0.274 320 P C -1.251 176.193 177.300 0.240 0.000 1.237 320 P CA -0.222 62.965 63.100 0.145 0.000 0.793 320 P CB 0.310 32.062 31.700 0.087 0.000 0.977 321 F N 1.272 121.276 119.950 0.090 0.000 2.482 321 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 321 F C -0.239 175.645 175.800 0.140 0.000 1.115 321 F CA -0.978 57.098 58.000 0.127 0.000 0.955 321 F CB 1.448 40.543 39.000 0.158 0.000 1.136 321 F HN 0.337 nan 8.300 nan 0.000 0.452 322 E N 6.772 126.679 120.200 -0.488 0.000 2.308 322 E HA 0.542 4.891 4.350 -0.000 0.000 0.275 322 E C -2.018 174.256 176.600 -0.543 0.000 0.890 322 E CA -0.637 55.507 56.400 -0.427 0.000 0.754 322 E CB 2.154 31.760 29.700 -0.156 0.000 1.207 322 E HN 0.501 nan 8.360 nan 0.000 0.426 323 F N 1.014 120.648 119.950 -0.525 0.000 2.645 323 F HA 0.556 5.083 4.527 -0.000 0.000 0.310 323 F C -1.407 174.299 175.800 -0.157 0.000 1.102 323 F CA -1.199 56.607 58.000 -0.323 0.000 0.952 323 F CB 1.187 40.003 39.000 -0.307 0.000 1.326 323 F HN 0.250 nan 8.300 nan 0.000 0.456 324 K N 1.823 122.264 120.400 0.069 0.000 2.201 324 K HA 0.455 4.775 4.320 -0.000 0.000 0.278 324 K C -0.150 176.522 176.600 0.120 0.000 1.027 324 K CA -0.354 55.925 56.287 -0.012 0.000 0.909 324 K CB 1.277 33.789 32.500 0.020 0.000 1.062 324 K HN 0.966 nan 8.250 nan 0.000 0.465 325 T N 0.629 115.180 114.554 -0.006 0.000 2.788 325 T HA 0.087 4.436 4.350 -0.000 0.000 0.287 325 T C 0.141 174.889 174.700 0.080 0.000 1.007 325 T CA -0.221 61.937 62.100 0.098 0.000 1.005 325 T CB 0.687 69.554 68.868 -0.002 0.000 1.012 325 T HN 0.823 nan 8.240 nan 0.000 0.530 326 D N -0.074 120.379 120.400 0.087 0.000 2.735 326 D HA -0.174 4.465 4.640 -0.000 0.000 0.235 326 D C 0.339 176.667 176.300 0.047 0.000 1.175 326 D CA 1.332 55.361 54.000 0.049 0.000 0.683 326 D CB -1.034 39.777 40.800 0.019 0.000 1.008 326 D HN 0.830 nan 8.370 nan 0.000 0.416 327 E N 0.060 120.298 120.200 0.063 0.000 2.671 327 E HA 0.022 4.372 4.350 -0.000 0.000 0.204 327 E C 0.183 176.812 176.600 0.048 0.000 0.940 327 E CA 0.238 56.672 56.400 0.057 0.000 1.328 327 E CB 0.391 30.138 29.700 0.079 0.000 1.214 327 E HN 0.341 nan 8.360 nan 0.000 0.624 328 E N -0.596 119.626 120.200 0.037 0.000 2.637 328 E HA -0.270 4.080 4.350 -0.000 0.000 0.265 328 E C 0.525 177.126 176.600 0.002 0.000 1.073 328 E CA 0.580 56.984 56.400 0.008 0.000 0.778 328 E CB -1.075 28.630 29.700 0.009 0.000 1.362 328 E HN 0.398 nan 8.360 nan 0.000 0.413 329 A N -0.575 122.259 122.820 0.023 0.000 2.206 329 A HA 0.338 4.658 4.320 -0.000 0.000 0.211 329 A C 0.790 178.309 177.584 -0.108 0.000 1.158 329 A CA 0.890 52.940 52.037 0.022 0.000 0.761 329 A CB 0.095 19.194 19.000 0.165 0.000 0.801 329 A HN 0.691 nan 8.150 nan 0.000 0.473 330 V N -3.609 116.176 119.914 -0.215 0.000 3.232 330 V HA 0.567 4.687 4.120 -0.000 0.000 0.303 330 V C -0.138 175.829 176.094 -0.212 0.000 1.311 330 V CA -1.284 60.855 62.300 -0.268 0.000 1.061 330 V CB 1.040 32.507 31.823 -0.594 0.000 1.085 330 V HN 0.568 nan 8.190 nan 0.000 0.447 331 I N -1.306 119.121 120.570 -0.238 0.000 2.932 331 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 331 I C 1.510 177.503 176.117 -0.207 0.000 1.227 331 I CA 0.683 61.816 61.300 -0.278 0.000 1.429 331 I CB 0.278 38.002 38.000 -0.461 0.000 1.339 331 I HN 1.053 nan 8.210 nan 0.000 0.589 332 E N 3.837 123.963 120.200 -0.123 0.000 2.110 332 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 332 E C 2.014 178.558 176.600 -0.093 0.000 0.988 332 E CA 1.585 57.955 56.400 -0.049 0.000 0.804 332 E CB -0.321 29.434 29.700 0.092 0.000 0.745 332 E HN 1.018 nan 8.360 nan 0.000 0.458 333 G N 0.899 109.641 108.800 -0.098 0.000 2.422 333 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 333 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 333 G C 1.493 176.298 174.900 -0.157 0.000 1.140 333 G CA 0.712 45.732 45.100 -0.133 0.000 0.775 333 G HN 0.330 nan 8.290 nan 0.000 0.545 334 L N 0.404 121.491 121.223 -0.227 0.000 2.109 334 L HA 0.133 4.472 4.340 -0.000 0.000 0.207 334 L C 2.144 179.014 176.870 -0.000 0.000 1.086 334 L CA 2.119 56.874 54.840 -0.141 0.000 0.760 334 L CB -0.301 41.623 42.059 -0.224 0.000 0.910 334 L HN 0.180 nan 8.230 nan 0.000 0.437 335 D N -0.526 119.849 120.400 -0.041 0.000 2.097 335 D HA -0.201 4.438 4.640 -0.000 0.000 0.195 335 D C 2.275 178.599 176.300 0.040 0.000 0.989 335 D CA 1.442 55.483 54.000 0.068 0.000 0.827 335 D CB 0.078 40.888 40.800 0.017 0.000 0.966 335 D HN 0.271 nan 8.370 nan 0.000 0.456 336 R N -0.117 120.361 120.500 -0.038 0.000 2.090 336 R HA 0.049 4.389 4.340 -0.000 0.000 0.228 336 R C 2.337 178.611 176.300 -0.044 0.000 1.110 336 R CA 0.977 57.038 56.100 -0.065 0.000 0.973 336 R CB -0.268 29.946 30.300 -0.143 0.000 0.869 336 R HN 0.148 nan 8.270 nan 0.000 0.440 337 A N 0.863 123.665 122.820 -0.030 0.000 1.877 337 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 337 A C 2.347 179.939 177.584 0.012 0.000 1.186 337 A CA 1.477 53.510 52.037 -0.006 0.000 0.620 337 A CB -0.623 18.385 19.000 0.013 0.000 0.822 337 A HN 0.108 nan 8.150 nan 0.000 0.443 338 V N 0.173 120.120 119.914 0.055 0.000 2.407 338 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 338 V C 2.449 178.499 176.094 -0.073 0.000 1.055 338 V CA 1.795 64.114 62.300 0.032 0.000 1.049 338 V CB -0.789 31.113 31.823 0.130 0.000 0.662 338 V HN 0.565 nan 8.190 nan 0.000 0.455 339 L N 0.333 121.517 121.223 -0.065 0.000 2.349 339 L HA -0.124 4.216 4.340 -0.000 0.000 0.220 339 L C 1.525 178.329 176.870 -0.110 0.000 1.130 339 L CA 1.114 55.887 54.840 -0.111 0.000 0.791 339 L CB -0.420 41.597 42.059 -0.069 0.000 0.918 339 L HN 0.439 nan 8.230 nan 0.000 0.444 340 N N -0.592 118.062 118.700 -0.076 0.000 2.275 340 N HA 0.255 4.994 4.740 -0.000 0.000 0.236 340 N C -0.131 175.349 175.510 -0.051 0.000 1.154 340 N CA 0.133 53.148 53.050 -0.058 0.000 0.866 340 N CB 0.763 39.229 38.487 -0.035 0.000 1.093 340 N HN 0.274 nan 8.380 nan 0.000 0.515 341 M N 0.525 120.077 119.600 -0.080 0.000 2.508 341 M HA 0.331 4.810 4.480 -0.000 0.000 0.327 341 M C 0.023 176.274 176.300 -0.082 0.000 1.160 341 M CA -0.498 54.769 55.300 -0.055 0.000 0.980 341 M CB 2.403 34.981 32.600 -0.036 0.000 1.693 341 M HN -0.252 nan 8.290 nan 0.000 0.452 342 K N 0.884 121.271 120.400 -0.022 0.000 2.148 342 K HA 0.352 4.672 4.320 -0.000 0.000 0.239 342 K C -0.389 176.262 176.600 0.084 0.000 1.018 342 K CA -0.898 55.403 56.287 0.024 0.000 0.923 342 K CB 0.729 33.256 32.500 0.044 0.000 1.117 342 K HN 0.456 nan 8.250 nan 0.000 0.477 343 K N 0.487 120.993 120.400 0.177 0.000 2.416 343 K HA 0.006 4.326 4.320 -0.000 0.000 0.283 343 K C 0.481 177.120 176.600 0.064 0.000 1.037 343 K CA 0.990 57.369 56.287 0.154 0.000 0.995 343 K CB -0.011 32.537 32.500 0.080 0.000 0.938 343 K HN 0.789 nan 8.250 nan 0.000 0.475 344 G N 2.782 111.609 108.800 0.045 0.000 2.194 344 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 344 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 344 G C -0.030 174.878 174.900 0.015 0.000 0.987 344 G CA 0.250 45.361 45.100 0.018 0.000 0.635 344 G HN 0.717 nan 8.290 nan 0.000 0.520 345 E N 0.651 120.866 120.200 0.024 0.000 2.376 345 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 345 E C -0.140 176.468 176.600 0.014 0.000 1.009 345 E CA -0.221 56.188 56.400 0.015 0.000 0.902 345 E CB 0.710 30.420 29.700 0.017 0.000 0.972 345 E HN 0.163 nan 8.360 nan 0.000 0.439 346 V N 3.508 123.425 119.914 0.005 0.000 2.417 346 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 346 V C -0.098 176.003 176.094 0.013 0.000 1.024 346 V CA -0.418 61.886 62.300 0.007 0.000 0.861 346 V CB 1.114 32.932 31.823 -0.008 0.000 0.985 346 V HN 0.792 nan 8.190 nan 0.000 0.436 347 A N 5.101 127.939 122.820 0.030 0.000 2.454 347 A HA 0.856 5.175 4.320 -0.000 0.000 0.302 347 A C -1.205 176.412 177.584 0.055 0.000 1.079 347 A CA -0.627 51.433 52.037 0.038 0.000 0.731 347 A CB 1.620 20.645 19.000 0.043 0.000 1.299 347 A HN 0.750 nan 8.150 nan 0.000 0.413 348 L N 2.388 123.643 121.223 0.053 0.000 2.265 348 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 348 L C -1.126 175.794 176.870 0.082 0.000 1.033 348 L CA -0.647 54.234 54.840 0.069 0.000 0.814 348 L CB 1.463 43.554 42.059 0.053 0.000 1.203 348 L HN 0.504 nan 8.230 nan 0.000 0.423 349 V N 2.613 122.596 119.914 0.115 0.000 2.334 349 V HA 0.278 4.398 4.120 -0.000 0.000 0.281 349 V C 0.226 176.394 176.094 0.123 0.000 1.016 349 V CA -0.574 61.790 62.300 0.107 0.000 0.832 349 V CB 1.479 33.361 31.823 0.098 0.000 0.999 349 V HN 0.683 nan 8.190 nan 0.000 0.439 350 T N 6.880 121.492 114.554 0.096 0.000 2.728 350 T HA 0.615 4.965 4.350 -0.000 0.000 0.296 350 T C -0.130 174.630 174.700 0.100 0.000 0.940 350 T CA 0.162 62.327 62.100 0.107 0.000 1.013 350 T CB 0.232 69.157 68.868 0.095 0.000 0.912 350 T HN 0.430 nan 8.240 nan 0.000 0.484 351 I N 7.121 127.764 120.570 0.122 0.000 2.411 351 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 351 I C -2.124 174.072 176.117 0.133 0.000 1.012 351 I CA -2.596 58.772 61.300 0.113 0.000 1.119 351 I CB 2.164 40.189 38.000 0.043 0.000 1.261 351 I HN 0.345 nan 8.210 nan 0.000 0.448 352 P HA 0.189 nan 4.420 nan 0.000 0.274 352 P C -2.233 175.082 177.300 0.024 0.000 1.237 352 P CA -1.612 61.539 63.100 0.085 0.000 0.793 352 P CB 0.365 32.112 31.700 0.078 0.000 0.977 353 P HA -0.154 nan 4.420 nan 0.000 0.225 353 P C 1.115 178.343 177.300 -0.119 0.000 1.148 353 P CA 1.378 64.462 63.100 -0.027 0.000 0.779 353 P CB -0.106 31.589 31.700 -0.008 0.000 0.780 354 E N -0.333 119.718 120.200 -0.249 0.000 2.338 354 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 354 E C 0.916 177.241 176.600 -0.458 0.000 1.007 354 E CA 1.003 57.162 56.400 -0.401 0.000 0.849 354 E CB -1.117 28.245 29.700 -0.564 0.000 0.774 354 E HN 0.450 nan 8.360 nan 0.000 0.506 355 Y N 0.037 120.296 120.300 -0.069 0.000 2.507 355 Y HA 0.490 5.040 4.550 -0.000 0.000 0.254 355 Y C 1.315 177.108 175.900 -0.177 0.000 1.171 355 Y CA -0.175 57.864 58.100 -0.102 0.000 1.238 355 Y CB 0.882 39.295 38.460 -0.078 0.000 1.148 355 Y HN 0.211 nan 8.280 nan 0.000 0.525 356 A N -1.264 121.491 122.820 -0.109 0.000 2.841 356 A HA 0.297 4.617 4.320 -0.000 0.000 0.188 356 A C -0.077 177.243 177.584 -0.440 0.000 1.149 356 A CA -0.259 51.599 52.037 -0.297 0.000 1.384 356 A CB -0.292 18.671 19.000 -0.061 0.000 1.874 356 A HN 0.130 nan 8.150 nan 0.000 0.643 357 Y N 0.823 121.100 120.300 -0.038 0.000 2.500 357 Y HA 0.376 4.926 4.550 -0.000 0.000 0.270 357 Y C 1.890 177.754 175.900 -0.060 0.000 1.134 357 Y CA 0.665 58.732 58.100 -0.056 0.000 1.293 357 Y CB -0.034 38.366 38.460 -0.100 0.000 1.063 357 Y HN 1.062 nan 8.280 nan 0.000 0.534 358 G N 0.795 109.603 108.800 0.014 0.000 2.550 358 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.277 358 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.277 358 G C 1.048 175.952 174.900 0.006 0.000 1.190 358 G CA 0.601 45.690 45.100 -0.018 0.000 0.971 358 G HN 0.602 nan 8.290 nan 0.000 0.559 359 S N -0.804 114.893 115.700 -0.005 0.000 2.539 359 S HA 0.520 4.989 4.470 -0.000 0.000 0.221 359 S C 0.737 175.333 174.600 -0.007 0.000 0.987 359 S CA 1.314 59.508 58.200 -0.011 0.000 0.929 359 S CB 0.358 63.546 63.200 -0.019 0.000 0.832 359 S HN 2.040 nan 8.310 nan 0.000 0.492 360 T N 1.333 115.891 114.554 0.006 0.000 2.887 360 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 360 T C -0.550 174.146 174.700 -0.006 0.000 1.021 360 T CA -0.723 61.377 62.100 -0.000 0.000 1.000 360 T CB 1.661 70.531 68.868 0.003 0.000 1.034 360 T HN 0.504 nan 8.240 nan 0.000 0.467 361 E N 2.034 122.213 120.200 -0.035 0.000 2.398 361 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 361 E C -0.590 175.954 176.600 -0.094 0.000 1.046 361 E CA -0.622 55.731 56.400 -0.078 0.000 0.908 361 E CB 0.640 30.295 29.700 -0.075 0.000 0.963 361 E HN 0.402 nan 8.360 nan 0.000 0.431 362 S N 2.220 117.801 115.700 -0.199 0.000 2.653 362 S HA 0.163 4.633 4.470 -0.000 0.000 0.272 362 S C -0.924 173.540 174.600 -0.227 0.000 1.221 362 S CA -0.996 57.053 58.200 -0.252 0.000 1.149 362 S CB 0.177 63.000 63.200 -0.627 0.000 1.029 362 S HN 0.433 nan 8.310 nan 0.000 0.481 363 K N 4.530 124.861 120.400 -0.116 0.000 2.278 363 K HA 0.249 4.569 4.320 -0.000 0.000 0.289 363 K C 0.460 177.029 176.600 -0.051 0.000 1.080 363 K CA -0.285 55.956 56.287 -0.078 0.000 0.934 363 K CB 0.433 32.903 32.500 -0.049 0.000 1.093 363 K HN 0.603 nan 8.250 nan 0.000 0.459 364 Q N 1.672 121.447 119.800 -0.041 0.000 3.106 364 Q HA 0.108 4.448 4.340 -0.000 0.000 0.219 364 Q C 0.390 176.396 176.000 0.011 0.000 1.139 364 Q CA -0.787 55.022 55.803 0.010 0.000 0.458 364 Q CB 0.159 28.957 28.738 0.101 0.000 5.120 364 Q HN 0.364 nan 8.270 nan 0.000 0.295 365 D N 1.146 121.564 120.400 0.030 0.000 2.078 365 D HA 0.017 4.657 4.640 -0.000 0.000 0.193 365 D C 0.454 176.760 176.300 0.011 0.000 0.990 365 D CA 1.299 55.298 54.000 -0.001 0.000 0.827 365 D CB -0.112 40.669 40.800 -0.031 0.000 0.975 365 D HN 0.376 nan 8.370 nan 0.000 0.451 366 A N 0.098 122.946 122.820 0.046 0.000 2.261 366 A HA 0.591 4.910 4.320 -0.000 0.000 0.323 366 A C -0.001 177.572 177.584 -0.019 0.000 1.107 366 A CA -0.594 51.456 52.037 0.022 0.000 0.883 366 A CB 0.856 19.881 19.000 0.042 0.000 1.251 366 A HN 0.058 nan 8.150 nan 0.000 0.502 367 I N 0.979 121.510 120.570 -0.065 0.000 2.428 367 I HA 0.183 4.352 4.170 -0.000 0.000 0.289 367 I C -0.409 175.565 176.117 -0.238 0.000 1.019 367 I CA -0.476 60.743 61.300 -0.135 0.000 1.351 367 I CB 1.250 39.189 38.000 -0.103 0.000 1.412 367 I HN 0.190 nan 8.210 nan 0.000 0.513 368 V N 8.353 128.011 119.914 -0.427 0.000 2.415 368 V HA 0.094 4.214 4.120 -0.000 0.000 0.267 368 V C -1.885 174.041 176.094 -0.280 0.000 1.042 368 V CA -1.295 60.686 62.300 -0.532 0.000 1.000 368 V CB -0.015 31.223 31.823 -0.974 0.000 1.015 368 V HN 0.604 nan 8.190 nan 0.000 0.478 369 P HA 0.167 nan 4.420 nan 0.000 0.267 369 P C -2.567 174.682 177.300 -0.085 0.000 1.200 369 P CA -1.440 61.596 63.100 -0.106 0.000 0.772 369 P CB -0.250 31.408 31.700 -0.069 0.000 0.855 370 P HA -0.086 nan 4.420 nan 0.000 0.264 370 P C 0.203 177.488 177.300 -0.024 0.000 1.179 370 P CA 0.837 63.917 63.100 -0.034 0.000 0.763 370 P CB -0.143 31.541 31.700 -0.027 0.000 0.806 371 N N -1.227 117.466 118.700 -0.012 0.000 2.782 371 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 371 N C -0.754 174.756 175.510 -0.000 0.000 1.101 371 N CA 0.745 53.790 53.050 -0.009 0.000 0.764 371 N CB -1.987 36.491 38.487 -0.015 0.000 1.122 371 N HN 0.299 nan 8.380 nan 0.000 0.561 372 S N 1.001 116.702 115.700 0.002 0.000 2.505 372 S HA 0.197 4.666 4.470 -0.000 0.000 0.276 372 S C 0.927 175.564 174.600 0.061 0.000 1.274 372 S CA -0.164 58.046 58.200 0.017 0.000 1.053 372 S CB 1.518 64.702 63.200 -0.026 0.000 0.919 372 S HN 0.330 nan 8.310 nan 0.000 0.490 373 T N 2.722 117.318 114.554 0.070 0.000 2.851 373 T HA 0.459 4.808 4.350 -0.000 0.000 0.298 373 T C -0.041 174.752 174.700 0.155 0.000 0.977 373 T CA -0.691 61.471 62.100 0.104 0.000 1.126 373 T CB -0.027 68.893 68.868 0.087 0.000 0.916 373 T HN 0.464 nan 8.240 nan 0.000 0.529 374 V N 2.882 122.932 119.914 0.227 0.000 2.919 374 V HA 0.829 4.949 4.120 -0.000 0.000 0.316 374 V C -0.701 175.602 176.094 0.348 0.000 1.077 374 V CA -1.225 61.294 62.300 0.365 0.000 0.977 374 V CB 1.501 33.691 31.823 0.612 0.000 1.039 374 V HN 0.858 nan 8.190 nan 0.000 0.441 375 I N 3.076 123.862 120.570 0.360 0.000 2.418 375 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 375 I C -1.241 175.049 176.117 0.289 0.000 1.008 375 I CA -0.228 61.236 61.300 0.274 0.000 1.104 375 I CB 1.633 39.730 38.000 0.161 0.000 1.264 375 I HN 0.594 nan 8.210 nan 0.000 0.438 376 Y N 4.642 124.992 120.300 0.083 0.000 2.342 376 Y HA 0.341 4.891 4.550 -0.000 0.000 0.338 376 Y C 0.429 176.354 175.900 0.042 0.000 0.965 376 Y CA -0.820 57.313 58.100 0.055 0.000 1.159 376 Y CB 1.341 39.852 38.460 0.086 0.000 1.157 376 Y HN 0.503 nan 8.280 nan 0.000 0.486 377 E N 3.504 123.741 120.200 0.062 0.000 2.223 377 E HA 0.507 4.857 4.350 -0.000 0.000 0.282 377 E C -1.527 175.122 176.600 0.082 0.000 1.046 377 E CA -0.342 56.092 56.400 0.056 0.000 0.857 377 E CB 0.565 30.271 29.700 0.011 0.000 1.055 377 E HN 0.400 nan 8.360 nan 0.000 0.409 378 V N 4.614 124.590 119.914 0.105 0.000 2.588 378 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 378 V C -0.428 175.710 176.094 0.074 0.000 1.042 378 V CA -0.850 61.526 62.300 0.127 0.000 0.877 378 V CB 1.641 33.571 31.823 0.179 0.000 0.996 378 V HN 0.752 nan 8.190 nan 0.000 0.425 379 E N 3.512 123.748 120.200 0.060 0.000 2.191 379 E HA 0.449 4.798 4.350 -0.000 0.000 0.263 379 E C -1.531 175.101 176.600 0.053 0.000 0.881 379 E CA -0.933 55.486 56.400 0.032 0.000 0.757 379 E CB 1.975 31.666 29.700 -0.016 0.000 1.147 379 E HN 0.627 nan 8.360 nan 0.000 0.414 380 L N 6.596 127.848 121.223 0.050 0.000 2.312 380 L HA 0.147 4.487 4.340 -0.000 0.000 0.287 380 L C 0.198 177.099 176.870 0.052 0.000 1.091 380 L CA 0.254 55.127 54.840 0.054 0.000 0.846 380 L CB 0.813 42.898 42.059 0.045 0.000 1.219 380 L HN 0.570 nan 8.230 nan 0.000 0.439 381 V N 3.025 122.962 119.914 0.038 0.000 2.255 381 V HA 0.003 4.122 4.120 -0.000 0.000 0.243 381 V C 1.142 177.241 176.094 0.008 0.000 1.038 381 V CA 1.616 63.925 62.300 0.016 0.000 1.008 381 V CB -0.462 31.365 31.823 0.005 0.000 0.645 381 V HN 0.955 nan 8.190 nan 0.000 0.449 382 S N -0.767 114.939 115.700 0.010 0.000 2.672 382 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 382 S C -1.088 173.531 174.600 0.031 0.000 1.171 382 S CA -0.715 57.456 58.200 -0.048 0.000 0.817 382 S CB 2.371 65.505 63.200 -0.110 0.000 1.150 382 S HN 0.528 nan 8.310 nan 0.000 0.478 383 F N -1.895 117.986 119.950 -0.115 0.000 2.693 383 F HA 0.822 5.349 4.527 -0.000 0.000 0.309 383 F C -2.070 173.658 175.800 -0.119 0.000 1.129 383 F CA -1.234 56.681 58.000 -0.140 0.000 0.948 383 F CB 1.193 40.099 39.000 -0.156 0.000 1.315 383 F HN 0.448 nan 8.300 nan 0.000 0.447 384 V N 3.053 123.005 119.914 0.063 0.000 2.380 384 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 384 V C -0.136 176.015 176.094 0.094 0.000 1.015 384 V CA -1.065 61.233 62.300 -0.004 0.000 0.834 384 V CB 1.126 32.918 31.823 -0.053 0.000 1.009 384 V HN 0.685 nan 8.190 nan 0.000 0.428 385 K N 2.301 122.791 120.400 0.150 0.000 2.559 385 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 385 K C -0.029 176.595 176.600 0.040 0.000 0.967 385 K CA 0.330 56.690 56.287 0.121 0.000 1.000 385 K CB 0.983 33.553 32.500 0.116 0.000 0.890 385 K HN 0.763 nan 8.250 nan 0.000 0.501 386 D N 0.000 120.412 120.400 0.019 0.000 6.856 386 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 386 D CA 0.000 54.003 54.000 0.005 0.000 0.868 386 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683