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 1k54_1_D DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFK DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGXXRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.605 174.600 0.008 0.000 1.055 21 S CA 0.000 58.201 58.200 0.002 0.000 1.107 21 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 22 I N 2.893 123.468 120.570 0.009 0.000 2.460 22 I HA 0.754 4.912 4.170 -0.021 0.000 0.298 22 I C -0.020 176.096 176.117 -0.002 0.000 0.989 22 I CA -0.079 61.229 61.300 0.013 0.000 1.173 22 I CB 1.979 39.993 38.000 0.023 0.000 1.338 22 I HN 1.036 nan 8.210 nan 0.000 0.456 23 T N 2.065 116.610 114.554 -0.015 0.000 2.908 23 T HA 0.441 4.778 4.350 -0.021 0.000 0.290 23 T C -0.597 174.061 174.700 -0.070 0.000 1.034 23 T CA -0.788 61.287 62.100 -0.041 0.000 1.010 23 T CB 1.648 70.484 68.868 -0.053 0.000 1.068 23 T HN 0.663 nan 8.240 nan 0.000 0.481 24 E N 1.374 121.527 120.200 -0.077 0.000 2.227 24 E HA 0.229 4.566 4.350 -0.021 0.000 0.282 24 E C -0.671 175.823 176.600 -0.178 0.000 1.015 24 E CA -0.675 55.667 56.400 -0.096 0.000 0.823 24 E CB 0.569 30.235 29.700 -0.056 0.000 1.081 24 E HN 0.586 nan 8.360 nan 0.000 0.396 25 N N 3.253 121.783 118.700 -0.284 0.000 2.621 25 N HA 0.034 4.761 4.740 -0.021 0.000 0.237 25 N C 0.514 175.880 175.510 -0.239 0.000 0.997 25 N CA -0.081 52.702 53.050 -0.445 0.000 0.918 25 N CB 1.234 39.035 38.487 -1.142 0.000 1.122 25 N HN 0.610 nan 8.380 nan 0.000 0.510 26 T N -0.252 114.232 114.554 -0.117 0.000 2.788 26 T HA -0.200 4.137 4.350 -0.021 0.000 0.268 26 T C 1.894 176.629 174.700 0.058 0.000 1.044 26 T CA 1.748 63.840 62.100 -0.013 0.000 1.139 26 T CB -0.362 68.501 68.868 -0.008 0.000 0.867 26 T HN 0.417 nan 8.240 nan 0.000 0.454 27 S N 0.197 115.918 115.700 0.034 0.000 2.419 27 S HA -0.130 4.327 4.470 -0.021 0.000 0.235 27 S C 1.571 176.376 174.600 0.342 0.000 1.019 27 S CA 0.704 58.991 58.200 0.145 0.000 0.982 27 S CB -1.075 62.200 63.200 0.125 0.000 0.789 27 S HN 0.680 nan 8.310 nan 0.000 0.490 28 W N 2.690 124.077 121.300 0.146 0.000 2.961 28 W HA 0.303 4.951 4.660 -0.021 0.000 0.240 28 W C 1.542 178.257 176.519 0.327 0.000 1.305 28 W CA -0.805 56.673 57.345 0.222 0.000 1.465 28 W CB -1.262 28.366 29.460 0.279 0.000 1.135 28 W HN 0.438 nan 8.180 nan 0.000 0.688 29 N N 0.453 119.419 118.700 0.444 0.000 2.467 29 N HA -0.093 4.634 4.740 -0.021 0.000 0.184 29 N C 1.715 177.449 175.510 0.373 0.000 1.106 29 N CA 0.481 53.780 53.050 0.415 0.000 0.892 29 N CB -0.064 38.543 38.487 0.199 0.000 0.969 29 N HN 0.322 nan 8.380 nan 0.000 0.454 30 K N 1.641 122.207 120.400 0.277 0.000 2.020 30 K HA -0.165 4.142 4.320 -0.021 0.000 0.212 30 K C 1.260 177.925 176.600 0.110 0.000 1.050 30 K CA 1.325 57.709 56.287 0.162 0.000 0.929 30 K CB 0.219 32.794 32.500 0.124 0.000 0.714 30 K HN -0.003 nan 8.250 nan 0.000 0.443 31 E N -0.113 120.115 120.200 0.047 0.000 2.152 31 E HA -0.119 4.219 4.350 -0.021 0.000 0.192 31 E C 1.994 178.534 176.600 -0.099 0.000 0.983 31 E CA 0.910 57.251 56.400 -0.098 0.000 0.818 31 E CB -0.239 29.310 29.700 -0.253 0.000 0.758 31 E HN 0.357 nan 8.360 nan 0.000 0.467 32 F N 1.544 121.532 119.950 0.063 0.000 2.102 32 F HA -0.157 4.355 4.527 -0.024 0.000 0.298 32 F C 2.688 178.514 175.800 0.044 0.000 1.105 32 F CA 1.167 59.206 58.000 0.066 0.000 1.239 32 F CB -0.470 38.580 39.000 0.083 0.000 0.991 32 F HN -0.089 nan 8.300 nan 0.000 0.474 33 S N -0.116 115.728 115.700 0.240 0.000 2.368 33 S HA -0.150 4.307 4.470 -0.021 0.000 0.224 33 S C 2.312 176.961 174.600 0.082 0.000 1.029 33 S CA 0.993 59.275 58.200 0.138 0.000 0.988 33 S CB -0.654 62.616 63.200 0.117 0.000 0.838 33 S HN 0.361 nan 8.310 nan 0.000 0.462 34 A N 1.359 124.215 122.820 0.059 0.000 1.972 34 A HA -0.074 4.233 4.320 -0.021 0.000 0.219 34 A C 1.821 179.409 177.584 0.008 0.000 1.169 34 A CA 1.132 53.182 52.037 0.022 0.000 0.635 34 A CB -0.198 18.802 19.000 -0.000 0.000 0.810 34 A HN 0.365 nan 8.150 nan 0.000 0.446 35 E N -1.299 118.905 120.200 0.007 0.000 2.474 35 E HA 0.346 4.684 4.350 -0.021 0.000 0.195 35 E C 0.656 177.272 176.600 0.026 0.000 1.039 35 E CA 0.580 56.978 56.400 -0.003 0.000 0.881 35 E CB -0.034 29.644 29.700 -0.037 0.000 0.970 35 E HN 0.805 nan 8.360 nan 0.000 0.486 36 A N 0.979 123.830 122.820 0.053 0.000 2.739 36 A HA -0.166 4.142 4.320 -0.021 0.000 0.296 36 A C 0.473 178.101 177.584 0.073 0.000 1.488 36 A CA 0.784 52.858 52.037 0.060 0.000 0.746 36 A CB -2.483 16.540 19.000 0.038 0.000 1.047 36 A HN 0.243 nan 8.150 nan 0.000 0.477 37 V N -2.562 117.422 119.914 0.118 0.000 2.823 37 V HA 0.855 4.962 4.120 -0.021 0.000 0.312 37 V C -0.236 175.975 176.094 0.194 0.000 1.072 37 V CA -1.503 60.880 62.300 0.137 0.000 0.937 37 V CB 2.173 34.080 31.823 0.139 0.000 1.013 37 V HN 0.415 nan 8.190 nan 0.000 0.430 38 N N 2.086 120.855 118.700 0.116 0.000 2.426 38 N HA 0.819 5.546 4.740 -0.021 0.000 0.275 38 N C 0.082 175.594 175.510 0.002 0.000 1.019 38 N CA 0.453 53.529 53.050 0.044 0.000 0.941 38 N CB 1.855 40.346 38.487 0.007 0.000 1.123 38 N HN 1.328 nan 8.380 nan 0.000 0.486 39 G N -0.583 108.138 108.800 -0.132 0.000 2.488 39 G HA2 0.493 4.441 3.960 -0.021 0.000 0.301 39 G HA3 0.493 4.441 3.960 -0.021 0.000 0.301 39 G C -1.872 172.691 174.900 -0.561 0.000 1.339 39 G CA -0.346 44.603 45.100 -0.252 0.000 0.803 39 G HN 0.388 nan 8.290 nan 0.000 0.482 40 V N -0.299 119.351 119.914 -0.441 0.000 2.971 40 V HA 0.834 4.941 4.120 -0.021 0.000 0.309 40 V C -1.886 174.272 176.094 0.107 0.000 1.130 40 V CA -0.959 61.200 62.300 -0.235 0.000 0.964 40 V CB 1.929 33.672 31.823 -0.133 0.000 1.029 40 V HN 0.967 nan 8.190 nan 0.000 0.427 41 F N 5.469 125.549 119.950 0.217 0.000 2.529 41 F HA 0.802 5.315 4.527 -0.024 0.000 0.320 41 F C -0.940 175.078 175.800 0.364 0.000 1.118 41 F CA -0.560 57.680 58.000 0.399 0.000 0.915 41 F CB 2.015 41.316 39.000 0.503 0.000 1.161 41 F HN 0.366 nan 8.300 nan 0.000 0.445 42 V N 6.944 126.742 119.914 -0.194 0.000 2.448 42 V HA 0.533 4.640 4.120 -0.021 0.000 0.295 42 V C -1.159 174.705 176.094 -0.383 0.000 1.025 42 V CA -0.718 61.511 62.300 -0.119 0.000 0.859 42 V CB 1.621 33.469 31.823 0.041 0.000 0.988 42 V HN 0.620 nan 8.190 nan 0.000 0.431 43 L N 5.907 127.059 121.223 -0.120 0.000 2.410 43 L HA 0.808 5.135 4.340 -0.021 0.000 0.270 43 L C -0.942 176.054 176.870 0.210 0.000 0.983 43 L CA 0.148 54.984 54.840 -0.007 0.000 0.822 43 L CB 1.693 43.764 42.059 0.020 0.000 1.285 43 L HN 0.786 nan 8.230 nan 0.000 0.409 44 c N 3.898 122.645 118.600 0.246 0.000 2.431 44 c HA 0.524 5.082 4.570 -0.021 0.000 0.321 44 c C -0.290 173.939 174.090 0.233 0.000 1.202 44 c CA -1.184 55.286 56.329 0.235 0.000 1.398 44 c CB 1.327 43.960 42.510 0.205 0.000 2.047 44 c HN 0.825 nan 8.230 nan 0.000 0.465 45 K N 2.155 122.644 120.400 0.149 0.000 2.227 45 K HA 0.455 4.762 4.320 -0.021 0.000 0.280 45 K C 0.673 177.212 176.600 -0.101 0.000 1.041 45 K CA 0.215 56.448 56.287 -0.091 0.000 0.905 45 K CB 0.560 33.051 32.500 -0.016 0.000 1.068 45 K HN 0.917 nan 8.250 nan 0.000 0.470 46 S N 0.827 116.395 115.700 -0.219 0.000 1.616 46 S HA -0.260 4.198 4.470 -0.021 0.000 0.237 46 S C -0.092 174.555 174.600 0.078 0.000 0.811 46 S CA 1.701 59.839 58.200 -0.103 0.000 1.381 46 S CB -1.519 61.634 63.200 -0.079 0.000 1.728 46 S HN 0.996 nan 8.310 nan 0.000 0.522 47 S N -0.301 115.454 115.700 0.092 0.000 2.611 47 S HA 0.637 5.095 4.470 -0.021 0.000 0.268 47 S C 0.457 175.051 174.600 -0.010 0.000 1.156 47 S CA 0.332 58.548 58.200 0.027 0.000 0.817 47 S CB 1.310 64.494 63.200 -0.026 0.000 1.122 47 S HN 1.019 nan 8.310 nan 0.000 0.466 48 S N -0.114 115.514 115.700 -0.119 0.000 2.603 48 S HA 0.030 4.487 4.470 -0.021 0.000 0.229 48 S C 1.118 175.697 174.600 -0.035 0.000 0.972 48 S CA 0.344 58.492 58.200 -0.087 0.000 0.935 48 S CB -0.554 62.558 63.200 -0.147 0.000 0.769 48 S HN 0.609 nan 8.310 nan 0.000 0.536 49 K N 1.001 121.385 120.400 -0.026 0.000 2.459 49 K HA 0.295 4.603 4.320 -0.021 0.000 0.193 49 K C 0.391 176.995 176.600 0.007 0.000 1.030 49 K CA 0.367 56.647 56.287 -0.012 0.000 1.026 49 K CB 0.172 32.663 32.500 -0.016 0.000 0.809 49 K HN 0.516 nan 8.250 nan 0.000 0.504 50 S N 0.585 116.298 115.700 0.023 0.000 2.112 50 S HA 0.336 4.794 4.470 -0.021 0.000 0.151 50 S C -0.558 174.085 174.600 0.072 0.000 1.723 50 S CA -0.811 57.414 58.200 0.042 0.000 1.263 50 S CB 0.219 63.445 63.200 0.043 0.000 1.194 50 S HN 0.352 nan 8.310 nan 0.000 0.419 51 c N 2.229 120.867 118.600 0.063 0.000 2.391 51 c HA 0.974 5.532 4.570 -0.021 0.000 0.339 51 c C 0.719 174.858 174.090 0.081 0.000 1.205 51 c CA -0.434 55.949 56.329 0.089 0.000 1.937 51 c CB 0.748 43.299 42.510 0.068 0.000 2.341 51 c HN 0.814 nan 8.230 nan 0.000 0.516 52 A N 1.569 124.469 122.820 0.133 0.000 2.469 52 A HA 0.937 5.244 4.320 -0.021 0.000 0.299 52 A C -0.586 177.122 177.584 0.206 0.000 1.098 52 A CA -0.334 51.740 52.037 0.062 0.000 0.737 52 A CB 1.895 20.846 19.000 -0.082 0.000 1.312 52 A HN 0.841 nan 8.150 nan 0.000 0.414 53 T N -0.575 114.043 114.554 0.105 0.000 2.853 53 T HA 0.335 4.672 4.350 -0.021 0.000 0.311 53 T C 0.477 175.307 174.700 0.216 0.000 1.307 53 T CA 0.003 62.273 62.100 0.283 0.000 1.019 53 T CB 1.071 70.035 68.868 0.160 0.000 1.264 53 T HN 0.861 nan 8.240 nan 0.000 0.497 54 N N 1.826 120.753 118.700 0.378 0.000 2.409 54 N HA -0.005 4.722 4.740 -0.021 0.000 0.179 54 N C -0.068 175.470 175.510 0.047 0.000 1.032 54 N CA 0.619 53.810 53.050 0.234 0.000 0.898 54 N CB 0.304 38.965 38.487 0.290 0.000 0.971 54 N HN 0.684 nan 8.380 nan 0.000 0.441 55 D N -0.030 120.383 120.400 0.021 0.000 2.470 55 D HA 0.171 4.799 4.640 -0.021 0.000 0.233 55 D C 0.871 177.170 176.300 -0.002 0.000 1.372 55 D CA -0.351 53.635 54.000 -0.024 0.000 0.994 55 D CB 1.386 42.134 40.800 -0.088 0.000 1.377 55 D HN -0.108 nan 8.370 nan 0.000 0.586 56 L N 2.324 123.547 121.223 -0.000 0.000 2.012 56 L HA -0.196 4.131 4.340 -0.021 0.000 0.210 56 L C 2.650 179.525 176.870 0.008 0.000 1.073 56 L CA 1.851 56.695 54.840 0.007 0.000 0.748 56 L CB -0.298 41.760 42.059 -0.001 0.000 0.891 56 L HN 0.450 nan 8.230 nan 0.000 0.431 57 A N -0.053 122.767 122.820 -0.000 0.000 1.858 57 A HA -0.261 4.047 4.320 -0.021 0.000 0.216 57 A C 2.425 180.016 177.584 0.012 0.000 1.190 57 A CA 1.929 53.967 52.037 0.001 0.000 0.617 57 A CB -0.595 18.402 19.000 -0.005 0.000 0.827 57 A HN 0.345 nan 8.150 nan 0.000 0.443 58 R N -0.561 119.946 120.500 0.011 0.000 2.148 58 R HA 0.014 4.342 4.340 -0.021 0.000 0.223 58 R C 2.177 178.518 176.300 0.068 0.000 1.088 58 R CA 1.052 57.177 56.100 0.041 0.000 0.985 58 R CB -0.336 29.966 30.300 0.002 0.000 0.880 58 R HN 0.460 nan 8.270 nan 0.000 0.451 59 A N 0.234 123.083 122.820 0.049 0.000 1.978 59 A HA -0.162 4.146 4.320 -0.021 0.000 0.220 59 A C 1.956 179.593 177.584 0.089 0.000 1.170 59 A CA 1.924 54.006 52.037 0.074 0.000 0.636 59 A CB -0.339 18.700 19.000 0.065 0.000 0.810 59 A HN 0.518 nan 8.150 nan 0.000 0.448 60 S N -1.588 114.149 115.700 0.062 0.000 2.540 60 S HA 0.205 4.662 4.470 -0.021 0.000 0.218 60 S C 0.567 175.188 174.600 0.035 0.000 0.977 60 S CA -0.085 58.145 58.200 0.050 0.000 0.918 60 S CB -0.214 63.002 63.200 0.026 0.000 0.806 60 S HN 0.478 nan 8.310 nan 0.000 0.496 61 K N 1.956 122.377 120.400 0.036 0.000 2.350 61 K HA 0.143 4.450 4.320 -0.021 0.000 0.279 61 K C -0.679 175.866 176.600 -0.090 0.000 1.027 61 K CA -0.016 56.232 56.287 -0.065 0.000 0.969 61 K CB 0.439 32.885 32.500 -0.089 0.000 0.954 61 K HN 0.345 nan 8.250 nan 0.000 0.474 62 E N 3.049 123.124 120.200 -0.207 0.000 2.175 62 E HA 0.209 4.546 4.350 -0.021 0.000 0.278 62 E C -1.266 175.184 176.600 -0.250 0.000 0.969 62 E CA -0.569 55.783 56.400 -0.080 0.000 0.796 62 E CB 1.036 30.727 29.700 -0.015 0.000 1.104 62 E HN 0.403 nan 8.360 nan 0.000 0.395 63 Y N 0.726 121.165 120.300 0.230 0.000 2.602 63 Y HA 0.308 4.843 4.550 -0.025 0.000 0.342 63 Y C 0.114 176.238 175.900 0.373 0.000 1.029 63 Y CA -1.159 57.089 58.100 0.247 0.000 1.080 63 Y CB 1.118 39.674 38.460 0.160 0.000 1.284 63 Y HN 0.335 nan 8.280 nan 0.000 0.485 64 L N 4.488 125.999 121.223 0.480 0.000 2.578 64 L HA -0.016 4.311 4.340 -0.021 0.000 0.279 64 L C -1.418 175.813 176.870 0.602 0.000 1.227 64 L CA -0.851 54.237 54.840 0.414 0.000 0.900 64 L CB 0.453 42.692 42.059 0.301 0.000 1.144 64 L HN 0.521 nan 8.230 nan 0.000 0.496 65 P HA -0.086 nan 4.420 nan 0.000 0.225 65 P C 0.800 178.234 177.300 0.224 0.000 1.156 65 P CA 1.154 64.374 63.100 0.200 0.000 0.787 65 P CB 0.211 32.044 31.700 0.223 0.000 0.802 66 A N 0.047 123.085 122.820 0.364 0.000 5.695 66 A HA -0.283 4.025 4.320 -0.021 0.000 0.297 66 A C 1.802 179.571 177.584 0.308 0.000 1.947 66 A CA 1.796 54.060 52.037 0.378 0.000 0.717 66 A CB -2.357 16.867 19.000 0.374 0.000 1.252 66 A HN 0.181 nan 8.150 nan 0.000 0.378 67 S N 0.452 116.281 115.700 0.214 0.000 2.603 67 S HA 0.050 4.507 4.470 -0.021 0.000 0.229 67 S C 1.817 176.384 174.600 -0.056 0.000 0.972 67 S CA 1.686 59.908 58.200 0.038 0.000 0.935 67 S CB -0.760 62.468 63.200 0.046 0.000 0.769 67 S HN 1.527 nan 8.310 nan 0.000 0.536 68 T N -1.003 113.537 114.554 -0.023 0.000 3.007 68 T HA -0.037 4.301 4.350 -0.021 0.000 0.270 68 T C 1.348 175.982 174.700 -0.110 0.000 1.107 68 T CA 0.505 62.545 62.100 -0.100 0.000 1.118 68 T CB -0.579 68.127 68.868 -0.271 0.000 0.889 68 T HN 0.362 nan 8.240 nan 0.000 0.506 69 F N 2.124 121.918 119.950 -0.260 0.000 2.546 69 F HA 0.227 4.806 4.527 0.087 0.000 0.298 69 F C 2.058 177.542 175.800 -0.527 0.000 1.120 69 F CA 0.289 58.054 58.000 -0.391 0.000 1.456 69 F CB -0.269 38.439 39.000 -0.487 0.000 1.088 69 F HN 0.067 nan 8.300 nan 0.000 0.572 70 K N 0.180 120.227 120.400 -0.590 0.000 2.211 70 K HA -0.180 4.127 4.320 -0.021 0.000 0.204 70 K C 1.967 178.280 176.600 -0.479 0.000 1.047 70 K CA 1.593 57.403 56.287 -0.796 0.000 0.935 70 K CB -0.224 31.712 32.500 -0.940 0.000 0.728 70 K HN 0.375 nan 8.250 nan 0.000 0.452 71 I N 1.439 121.811 120.570 -0.331 0.000 2.110 71 I HA -0.204 3.953 4.170 -0.021 0.000 0.236 71 I C -0.800 175.226 176.117 -0.151 0.000 1.068 71 I CA 1.059 62.282 61.300 -0.128 0.000 1.333 71 I CB -1.388 36.659 38.000 0.079 0.000 1.054 71 I HN 0.073 nan 8.210 nan 0.000 0.402 72 P HA -0.186 nan 4.420 nan 0.000 0.217 72 P C 1.127 178.207 177.300 -0.366 0.000 1.150 72 P CA 1.831 64.755 63.100 -0.292 0.000 0.832 72 P CB -0.373 30.864 31.700 -0.770 0.000 0.787 73 N N -0.162 118.109 118.700 -0.715 0.000 2.104 73 N HA -0.152 4.575 4.740 -0.021 0.000 0.190 73 N C 1.880 177.343 175.510 -0.078 0.000 1.024 73 N CA 1.118 53.942 53.050 -0.377 0.000 0.853 73 N CB -0.226 38.041 38.487 -0.367 0.000 1.008 73 N HN -0.007 nan 8.380 nan 0.000 0.424 74 A N 1.106 123.933 122.820 0.012 0.000 1.902 74 A HA -0.103 4.204 4.320 -0.021 0.000 0.217 74 A C 2.088 179.678 177.584 0.010 0.000 1.181 74 A CA 0.973 53.062 52.037 0.088 0.000 0.623 74 A CB -0.606 18.473 19.000 0.132 0.000 0.818 74 A HN 0.309 nan 8.150 nan 0.000 0.443 75 I N -0.342 120.225 120.570 -0.006 0.000 2.226 75 I HA -0.264 3.893 4.170 -0.021 0.000 0.245 75 I C 2.267 178.359 176.117 -0.043 0.000 1.100 75 I CA 1.384 62.689 61.300 0.008 0.000 1.374 75 I CB -0.345 37.677 38.000 0.037 0.000 1.057 75 I HN 0.294 nan 8.210 nan 0.000 0.413 76 I N 0.662 121.169 120.570 -0.105 0.000 2.315 76 I HA -0.184 3.973 4.170 -0.021 0.000 0.248 76 I C 2.690 178.657 176.117 -0.249 0.000 1.117 76 I CA 1.486 62.565 61.300 -0.370 0.000 1.404 76 I CB -0.883 36.898 38.000 -0.364 0.000 1.071 76 I HN 0.258 nan 8.210 nan 0.000 0.419 77 G N 1.148 109.877 108.800 -0.118 0.000 2.440 77 G HA2 -0.205 3.742 3.960 -0.021 0.000 0.218 77 G HA3 -0.205 3.742 3.960 -0.021 0.000 0.218 77 G C 1.716 176.586 174.900 -0.049 0.000 1.154 77 G CA 0.617 45.677 45.100 -0.066 0.000 0.767 77 G HN 0.264 nan 8.290 nan 0.000 0.552 78 L N -0.045 121.153 121.223 -0.041 0.000 2.056 78 L HA 0.001 4.328 4.340 -0.021 0.000 0.207 78 L C 2.937 179.789 176.870 -0.030 0.000 1.078 78 L CA 0.873 55.699 54.840 -0.024 0.000 0.749 78 L CB -0.247 41.806 42.059 -0.011 0.000 0.901 78 L HN 0.104 nan 8.230 nan 0.000 0.433 79 E N -0.139 120.023 120.200 -0.063 0.000 2.110 79 E HA -0.180 4.158 4.350 -0.021 0.000 0.193 79 E C 2.201 178.802 176.600 0.001 0.000 0.988 79 E CA 1.935 58.317 56.400 -0.030 0.000 0.804 79 E CB -0.259 29.392 29.700 -0.082 0.000 0.745 79 E HN 0.560 nan 8.360 nan 0.000 0.458 80 T N -3.300 111.226 114.554 -0.047 0.000 3.088 80 T HA 0.211 4.548 4.350 -0.021 0.000 0.259 80 T C 1.517 176.225 174.700 0.013 0.000 1.122 80 T CA 0.881 62.989 62.100 0.012 0.000 1.095 80 T CB 0.310 69.178 68.868 -0.000 0.000 0.930 80 T HN 0.245 nan 8.240 nan 0.000 0.508 81 G N 0.379 109.178 108.800 -0.002 0.000 2.176 81 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.253 81 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.253 81 G C 0.904 175.801 174.900 -0.005 0.000 0.979 81 G CA 0.212 45.312 45.100 -0.001 0.000 0.641 81 G HN 0.499 nan 8.290 nan 0.000 0.530 82 V N 0.598 120.510 119.914 -0.003 0.000 2.343 82 V HA 0.039 4.146 4.120 -0.021 0.000 0.247 82 V C 1.719 177.817 176.094 0.006 0.000 1.051 82 V CA 1.942 64.244 62.300 0.004 0.000 1.036 82 V CB -0.198 31.630 31.823 0.007 0.000 0.654 82 V HN 0.517 nan 8.190 nan 0.000 0.451 83 I N 0.546 121.120 120.570 0.006 0.000 2.315 83 I HA 0.165 4.322 4.170 -0.021 0.000 0.291 83 I C 1.332 177.430 176.117 -0.031 0.000 1.006 83 I CA -0.014 61.290 61.300 0.007 0.000 1.265 83 I CB 1.234 39.272 38.000 0.064 0.000 1.387 83 I HN 0.060 nan 8.210 nan 0.000 0.475 84 K N 5.365 125.724 120.400 -0.068 0.000 1.985 84 K HA -0.160 4.148 4.320 -0.021 0.000 0.210 84 K C 0.311 176.883 176.600 -0.046 0.000 1.047 84 K CA 1.695 57.948 56.287 -0.056 0.000 0.932 84 K CB 0.188 32.646 32.500 -0.070 0.000 0.716 84 K HN 0.900 nan 8.250 nan 0.000 0.439 85 N N -2.705 115.959 118.700 -0.061 0.000 3.378 85 N HA -0.100 4.627 4.740 -0.021 0.000 0.294 85 N C 0.076 175.528 175.510 -0.096 0.000 1.544 85 N CA -0.363 52.648 53.050 -0.066 0.000 0.872 85 N CB 0.375 38.828 38.487 -0.056 0.000 1.670 85 N HN 0.052 nan 8.380 nan 0.000 0.551 86 E N -1.327 118.767 120.200 -0.176 0.000 2.265 86 E HA -0.218 4.120 4.350 -0.021 0.000 0.196 86 E C -0.113 176.336 176.600 -0.251 0.000 0.996 86 E CA 1.142 57.396 56.400 -0.244 0.000 0.832 86 E CB -0.368 29.111 29.700 -0.368 0.000 0.756 86 E HN 0.558 nan 8.360 nan 0.000 0.491 87 H N 0.411 119.470 119.070 -0.018 0.000 2.549 87 H HA 0.167 4.714 4.556 -0.016 0.000 0.279 87 H C 0.114 175.398 175.328 -0.074 0.000 1.018 87 H CA -0.127 55.905 56.048 -0.027 0.000 1.175 87 H CB 0.003 29.752 29.762 -0.021 0.000 1.485 87 H HN 0.323 nan 8.280 nan 0.000 0.543 88 Q N 1.405 121.174 119.800 -0.051 0.000 2.315 88 Q HA 0.148 4.476 4.340 -0.021 0.000 0.289 88 Q C -0.685 175.139 176.000 -0.294 0.000 1.044 88 Q CA 0.017 55.685 55.803 -0.226 0.000 0.920 88 Q CB 0.701 29.194 28.738 -0.408 0.000 1.214 88 Q HN -0.011 nan 8.270 nan 0.000 0.392 89 V N 5.648 125.397 119.914 -0.275 0.000 2.398 89 V HA 0.293 4.401 4.120 -0.021 0.000 0.286 89 V C -0.715 175.211 176.094 -0.280 0.000 1.026 89 V CA -0.491 61.710 62.300 -0.166 0.000 0.868 89 V CB 0.911 32.711 31.823 -0.037 0.000 0.982 89 V HN 0.643 nan 8.190 nan 0.000 0.443 90 F N 4.176 124.142 119.950 0.026 0.000 2.368 90 F HA 0.435 4.951 4.527 -0.018 0.000 0.362 90 F C 0.794 176.634 175.800 0.067 0.000 1.137 90 F CA -0.482 57.531 58.000 0.022 0.000 1.161 90 F CB 0.531 39.527 39.000 -0.007 0.000 1.265 90 F HN 0.323 nan 8.300 nan 0.000 0.530 91 K N 2.399 122.907 120.400 0.180 0.000 2.185 91 K HA 0.120 4.428 4.320 -0.021 0.000 0.271 91 K C -0.604 176.144 176.600 0.246 0.000 1.013 91 K CA -0.748 55.647 56.287 0.180 0.000 0.943 91 K CB 1.014 33.570 32.500 0.093 0.000 0.998 91 K HN 0.577 nan 8.250 nan 0.000 0.468 92 W N 4.454 125.804 121.300 0.084 0.000 2.238 92 W HA 0.019 4.665 4.660 -0.023 0.000 0.321 92 W C 0.261 176.820 176.519 0.065 0.000 1.293 92 W CA -0.422 56.973 57.345 0.084 0.000 1.204 92 W CB 0.403 29.917 29.460 0.090 0.000 1.167 92 W HN 0.771 nan 8.180 nan 0.000 0.553 93 D N 3.210 123.387 120.400 -0.372 0.000 2.188 93 D HA 0.485 5.112 4.640 -0.021 0.000 0.239 93 D C 0.680 176.328 176.300 -1.086 0.000 1.059 93 D CA 1.124 54.819 54.000 -0.510 0.000 0.931 93 D CB -0.729 39.959 40.800 -0.188 0.000 1.011 93 D HN 0.490 nan 8.370 nan 0.000 0.424 98 A N 1.102 123.912 122.820 -0.017 0.000 2.168 98 A HA 0.336 4.643 4.320 -0.021 0.000 0.215 98 A C 0.649 178.049 177.584 -0.306 0.000 1.152 98 A CA 1.241 53.205 52.037 -0.123 0.000 0.716 98 A CB 0.037 18.989 19.000 -0.080 0.000 0.794 98 A HN 0.596 nan 8.150 nan 0.000 0.465 99 M N -1.042 118.246 119.600 -0.520 0.000 2.253 99 M HA 0.319 4.786 4.480 -0.021 0.000 0.314 99 M C 1.063 177.073 176.300 -0.483 0.000 1.019 99 M CA -0.081 54.782 55.300 -0.727 0.000 0.932 99 M CB 1.384 32.996 32.600 -1.646 0.000 1.606 99 M HN 0.169 nan 8.290 nan 0.000 0.430 100 K N 1.886 122.085 120.400 -0.335 0.000 2.211 100 K HA -0.000 4.307 4.320 -0.021 0.000 0.203 100 K C 1.849 178.309 176.600 -0.234 0.000 1.050 100 K CA 1.985 58.121 56.287 -0.251 0.000 0.945 100 K CB -1.253 31.137 32.500 -0.183 0.000 0.732 100 K HN 0.821 nan 8.250 nan 0.000 0.451 101 Q N -0.600 119.059 119.800 -0.235 0.000 2.226 101 Q HA -0.125 4.203 4.340 -0.021 0.000 0.204 101 Q C 1.809 177.873 176.000 0.107 0.000 0.975 101 Q CA 1.570 57.328 55.803 -0.075 0.000 0.866 101 Q CB -0.925 27.793 28.738 -0.035 0.000 0.915 101 Q HN 0.919 nan 8.270 nan 0.000 0.440 102 W N -0.179 121.046 121.300 -0.125 0.000 3.345 102 W HA 0.407 5.056 4.660 -0.019 0.000 0.282 102 W C 1.558 177.878 176.519 -0.332 0.000 1.302 102 W CA 0.138 57.413 57.345 -0.116 0.000 1.724 102 W CB -0.387 29.057 29.460 -0.027 0.000 1.104 102 W HN 0.646 nan 8.180 nan 0.000 0.694 103 E N 1.054 121.004 120.200 -0.417 0.000 2.499 103 E HA 0.200 4.537 4.350 -0.021 0.000 0.199 103 E C 0.559 176.617 176.600 -0.903 0.000 1.016 103 E CA -0.293 55.301 56.400 -1.344 0.000 0.933 103 E CB -0.336 28.618 29.700 -1.243 0.000 1.050 103 E HN 0.399 nan 8.360 nan 0.000 0.462 104 R N -0.407 119.924 120.500 -0.281 0.000 2.854 104 R HA 0.660 4.987 4.340 -0.021 0.000 0.271 104 R C -1.322 175.061 176.300 0.139 0.000 0.996 104 R CA -0.993 55.088 56.100 -0.031 0.000 0.961 104 R CB 1.034 31.321 30.300 -0.020 0.000 1.182 104 R HN -0.090 nan 8.270 nan 0.000 0.479 105 D N 1.215 121.722 120.400 0.178 0.000 2.345 105 D HA 0.352 4.979 4.640 -0.021 0.000 0.247 105 D C -0.347 176.052 176.300 0.165 0.000 1.108 105 D CA 0.092 54.209 54.000 0.195 0.000 0.894 105 D CB 0.911 41.809 40.800 0.163 0.000 1.203 105 D HN 0.319 nan 8.370 nan 0.000 0.430 106 L N 0.620 121.967 121.223 0.207 0.000 2.393 106 L HA 0.411 4.738 4.340 -0.021 0.000 0.260 106 L C 0.703 177.738 176.870 0.276 0.000 1.002 106 L CA -0.953 54.011 54.840 0.207 0.000 0.818 106 L CB 2.199 44.371 42.059 0.189 0.000 1.369 106 L HN 0.373 nan 8.230 nan 0.000 0.412 107 T N -1.788 112.899 114.554 0.222 0.000 2.770 107 T HA 0.230 4.568 4.350 -0.021 0.000 0.281 107 T C 0.840 175.739 174.700 0.333 0.000 0.981 107 T CA -0.553 61.689 62.100 0.237 0.000 0.955 107 T CB 0.930 69.895 68.868 0.163 0.000 1.060 107 T HN 0.471 nan 8.240 nan 0.000 0.531 108 L N 0.266 121.688 121.223 0.331 0.000 2.046 108 L HA 0.065 4.392 4.340 -0.021 0.000 0.208 108 L C 2.886 179.875 176.870 0.199 0.000 1.077 108 L CA 1.814 56.855 54.840 0.336 0.000 0.747 108 L CB -1.004 41.211 42.059 0.260 0.000 0.896 108 L HN 0.837 nan 8.230 nan 0.000 0.432 109 R N -0.708 119.883 120.500 0.152 0.000 2.073 109 R HA -0.127 4.201 4.340 -0.021 0.000 0.234 109 R C 2.180 178.545 176.300 0.107 0.000 1.134 109 R CA 1.497 57.663 56.100 0.109 0.000 0.952 109 R CB -0.867 29.484 30.300 0.085 0.000 0.850 109 R HN 0.522 nan 8.270 nan 0.000 0.433 110 G N 0.006 108.878 108.800 0.121 0.000 2.418 110 G HA2 -0.282 3.666 3.960 -0.021 0.000 0.217 110 G HA3 -0.282 3.666 3.960 -0.021 0.000 0.217 110 G C 1.535 176.504 174.900 0.116 0.000 1.158 110 G CA 0.785 45.951 45.100 0.110 0.000 0.771 110 G HN 0.498 nan 8.290 nan 0.000 0.545 111 A N 0.413 123.310 122.820 0.129 0.000 1.972 111 A HA 0.100 4.408 4.320 -0.021 0.000 0.219 111 A C 2.380 180.096 177.584 0.221 0.000 1.169 111 A CA 1.164 53.276 52.037 0.125 0.000 0.635 111 A CB -0.270 18.672 19.000 -0.096 0.000 0.810 111 A HN 0.401 nan 8.150 nan 0.000 0.446 112 I N -0.930 119.742 120.570 0.171 0.000 2.333 112 I HA -0.215 3.943 4.170 -0.021 0.000 0.246 112 I C 2.553 178.674 176.117 0.005 0.000 1.106 112 I CA 1.099 62.420 61.300 0.035 0.000 1.411 112 I CB -0.221 37.805 38.000 0.045 0.000 1.082 112 I HN 0.384 nan 8.210 nan 0.000 0.420 113 Q N 0.291 120.120 119.800 0.048 0.000 2.398 113 Q HA 0.057 4.385 4.340 -0.021 0.000 0.204 113 Q C 0.465 176.500 176.000 0.059 0.000 0.932 113 Q CA 0.501 56.332 55.803 0.047 0.000 0.916 113 Q CB 0.625 29.391 28.738 0.047 0.000 1.024 113 Q HN 0.453 nan 8.270 nan 0.000 0.504 114 V N -2.940 117.020 119.914 0.076 0.000 3.019 114 V HA 0.490 4.597 4.120 -0.021 0.000 0.317 114 V C -0.018 176.156 176.094 0.133 0.000 1.094 114 V CA -1.169 61.187 62.300 0.094 0.000 1.000 114 V CB 1.857 33.736 31.823 0.094 0.000 1.060 114 V HN -0.052 nan 8.190 nan 0.000 0.443 115 S N 1.956 117.766 115.700 0.182 0.000 2.515 115 S HA 0.534 4.991 4.470 -0.021 0.000 0.285 115 S C 0.364 175.192 174.600 0.381 0.000 1.265 115 S CA 0.313 58.699 58.200 0.310 0.000 1.079 115 S CB -0.282 63.154 63.200 0.393 0.000 0.877 115 S HN 2.220 nan 8.310 nan 0.000 0.493 116 A N 5.147 128.087 122.820 0.200 0.000 3.455 116 A HA 0.407 4.714 4.320 -0.021 0.000 0.225 116 A C 0.805 178.257 177.584 -0.220 0.000 1.052 116 A CA -0.465 51.573 52.037 0.001 0.000 1.005 116 A CB -0.203 18.847 19.000 0.084 0.000 1.318 116 A HN 0.675 nan 8.150 nan 0.000 0.639 117 V N 0.912 120.439 119.914 -0.645 0.000 2.252 117 V HA -0.169 3.939 4.120 -0.021 0.000 0.249 117 V C -0.193 175.672 176.094 -0.381 0.000 1.056 117 V CA 2.916 64.893 62.300 -0.538 0.000 1.022 117 V CB -1.049 30.235 31.823 -0.897 0.000 0.641 117 V HN 0.536 nan 8.190 nan 0.000 0.445 118 P HA -0.099 nan 4.420 nan 0.000 0.216 118 P C 1.880 179.103 177.300 -0.128 0.000 1.150 118 P CA 1.173 64.133 63.100 -0.232 0.000 0.837 118 P CB -0.092 31.512 31.700 -0.159 0.000 0.786 119 V N -1.314 118.501 119.914 -0.166 0.000 2.261 119 V HA -0.231 3.877 4.120 -0.021 0.000 0.246 119 V C 2.132 178.003 176.094 -0.372 0.000 1.047 119 V CA 1.866 63.990 62.300 -0.293 0.000 1.015 119 V CB -1.342 30.192 31.823 -0.482 0.000 0.642 119 V HN -0.010 nan 8.190 nan 0.000 0.446 120 F N -0.086 119.745 119.950 -0.198 0.000 2.407 120 F HA -0.082 4.435 4.527 -0.015 0.000 0.299 120 F C 2.553 178.355 175.800 0.004 0.000 1.097 120 F CA 1.098 59.003 58.000 -0.158 0.000 1.422 120 F CB -0.343 38.522 39.000 -0.226 0.000 1.067 120 F HN 0.150 nan 8.300 nan 0.000 0.539 121 Q N -0.365 119.553 119.800 0.197 0.000 2.050 121 Q HA -0.272 4.056 4.340 -0.021 0.000 0.202 121 Q C 2.155 178.231 176.000 0.127 0.000 0.980 121 Q CA 1.656 57.591 55.803 0.221 0.000 0.840 121 Q CB -0.278 28.512 28.738 0.087 0.000 0.898 121 Q HN 0.291 nan 8.270 nan 0.000 0.424 122 Q N 0.949 120.770 119.800 0.036 0.000 2.119 122 Q HA -0.104 4.224 4.340 -0.021 0.000 0.201 122 Q C 1.735 177.748 176.000 0.021 0.000 0.972 122 Q CA 1.306 57.125 55.803 0.026 0.000 0.847 122 Q CB -0.158 28.586 28.738 0.009 0.000 0.903 122 Q HN 0.393 nan 8.270 nan 0.000 0.433 123 I N 0.152 120.695 120.570 -0.045 0.000 2.163 123 I HA -0.318 3.840 4.170 -0.021 0.000 0.243 123 I C 2.212 178.357 176.117 0.047 0.000 1.085 123 I CA 1.198 62.467 61.300 -0.051 0.000 1.347 123 I CB -0.538 37.330 38.000 -0.221 0.000 1.044 123 I HN 0.304 nan 8.210 nan 0.000 0.408 124 A N 0.638 123.532 122.820 0.123 0.000 1.902 124 A HA -0.215 4.092 4.320 -0.021 0.000 0.217 124 A C 2.394 180.105 177.584 0.212 0.000 1.181 124 A CA 1.541 53.722 52.037 0.240 0.000 0.623 124 A CB -0.592 18.668 19.000 0.432 0.000 0.818 124 A HN 0.319 nan 8.150 nan 0.000 0.443 125 R N -0.425 120.174 120.500 0.165 0.000 2.081 125 R HA -0.136 4.191 4.340 -0.021 0.000 0.235 125 R C 2.118 178.474 176.300 0.093 0.000 1.131 125 R CA 1.635 57.809 56.100 0.123 0.000 0.960 125 R CB -0.316 30.038 30.300 0.090 0.000 0.856 125 R HN 0.685 nan 8.270 nan 0.000 0.436 126 E N 0.053 120.298 120.200 0.076 0.000 2.106 126 E HA -0.123 4.214 4.350 -0.021 0.000 0.192 126 E C 2.081 178.717 176.600 0.061 0.000 0.984 126 E CA 1.029 57.463 56.400 0.056 0.000 0.806 126 E CB 0.068 29.793 29.700 0.041 0.000 0.750 126 E HN 0.092 nan 8.360 nan 0.000 0.458 127 V N 0.526 120.484 119.914 0.073 0.000 2.295 127 V HA -0.135 3.972 4.120 -0.021 0.000 0.246 127 V C 1.172 177.321 176.094 0.092 0.000 1.049 127 V CA 1.481 63.828 62.300 0.077 0.000 1.024 127 V CB -1.029 30.846 31.823 0.087 0.000 0.648 127 V HN 0.545 nan 8.190 nan 0.000 0.447 128 G N -0.696 108.169 108.800 0.110 0.000 2.712 128 G HA2 -0.221 3.726 3.960 -0.021 0.000 0.686 128 G HA3 -0.221 3.726 3.960 -0.021 0.000 0.686 128 G C 0.283 175.238 174.900 0.090 0.000 1.321 128 G CA 0.216 45.372 45.100 0.094 0.000 0.813 128 G HN 0.372 nan 8.290 nan 0.000 0.599 129 E N -0.388 119.849 120.200 0.062 0.000 2.077 129 E HA -0.106 4.231 4.350 -0.021 0.000 0.193 129 E C 2.627 179.231 176.600 0.006 0.000 0.989 129 E CA 1.978 58.389 56.400 0.019 0.000 0.800 129 E CB -0.103 29.595 29.700 -0.005 0.000 0.746 129 E HN 0.521 nan 8.360 nan 0.000 0.452 130 V N 1.102 121.024 119.914 0.014 0.000 2.287 130 V HA -0.274 3.833 4.120 -0.021 0.000 0.248 130 V C 2.486 178.589 176.094 0.015 0.000 1.053 130 V CA 2.224 64.526 62.300 0.003 0.000 1.027 130 V CB -0.505 31.321 31.823 0.004 0.000 0.646 130 V HN 0.282 nan 8.190 nan 0.000 0.447 131 R N -1.088 119.446 120.500 0.057 0.000 2.092 131 R HA -0.123 4.204 4.340 -0.021 0.000 0.231 131 R C 2.247 178.653 176.300 0.177 0.000 1.119 131 R CA 1.629 57.801 56.100 0.120 0.000 0.970 131 R CB -0.414 29.990 30.300 0.173 0.000 0.864 131 R HN 0.391 nan 8.270 nan 0.000 0.440 132 M N 1.107 120.784 119.600 0.128 0.000 2.080 132 M HA -0.213 4.254 4.480 -0.021 0.000 0.260 132 M C 2.192 178.522 176.300 0.051 0.000 1.068 132 M CA 1.794 57.170 55.300 0.127 0.000 1.109 132 M CB -0.217 32.459 32.600 0.126 0.000 1.342 132 M HN -0.076 nan 8.290 nan 0.000 0.405 133 Q N -0.245 119.546 119.800 -0.016 0.000 2.084 133 Q HA -0.157 4.170 4.340 -0.021 0.000 0.202 133 Q C 2.078 178.041 176.000 -0.062 0.000 0.978 133 Q CA 2.541 58.312 55.803 -0.054 0.000 0.844 133 Q CB -0.147 28.552 28.738 -0.064 0.000 0.898 133 Q HN 0.414 nan 8.270 nan 0.000 0.426 134 K N -1.018 119.333 120.400 -0.082 0.000 2.032 134 K HA -0.160 4.147 4.320 -0.021 0.000 0.209 134 K C 2.117 178.542 176.600 -0.291 0.000 1.048 134 K CA 1.687 57.864 56.287 -0.183 0.000 0.927 134 K CB -0.871 31.484 32.500 -0.241 0.000 0.712 134 K HN 0.532 nan 8.250 nan 0.000 0.441 135 Y N 0.607 120.756 120.300 -0.252 0.000 2.242 135 Y HA 0.035 4.580 4.550 -0.008 0.000 0.291 135 Y C 2.102 177.610 175.900 -0.654 0.000 1.137 135 Y CA 1.167 58.935 58.100 -0.553 0.000 1.181 135 Y CB -0.183 37.913 38.460 -0.607 0.000 0.989 135 Y HN 0.001 nan 8.280 nan 0.000 0.527 136 L N -0.003 121.128 121.223 -0.154 0.000 2.201 136 L HA -0.201 4.126 4.340 -0.021 0.000 0.212 136 L C 2.405 179.309 176.870 0.057 0.000 1.105 136 L CA 1.312 56.155 54.840 0.004 0.000 0.775 136 L CB -0.426 41.697 42.059 0.106 0.000 0.913 136 L HN 0.198 nan 8.230 nan 0.000 0.440 137 K N 0.957 121.344 120.400 -0.022 0.000 2.025 137 K HA -0.172 4.135 4.320 -0.021 0.000 0.207 137 K C 2.100 178.716 176.600 0.026 0.000 1.049 137 K CA 1.240 57.529 56.287 0.003 0.000 0.933 137 K CB 0.118 32.594 32.500 -0.040 0.000 0.714 137 K HN 0.147 nan 8.250 nan 0.000 0.438 138 K N -0.217 120.154 120.400 -0.050 0.000 2.103 138 K HA -0.122 4.186 4.320 -0.021 0.000 0.207 138 K C 1.816 178.600 176.600 0.307 0.000 1.048 138 K CA 1.593 57.904 56.287 0.040 0.000 0.930 138 K CB -0.125 32.330 32.500 -0.075 0.000 0.716 138 K HN 0.245 nan 8.250 nan 0.000 0.444 139 F N 0.707 120.770 119.950 0.188 0.000 2.780 139 F HA 0.039 4.562 4.527 -0.005 0.000 0.299 139 F C 0.478 176.433 175.800 0.258 0.000 1.146 139 F CA -0.500 57.670 58.000 0.283 0.000 1.428 139 F CB 0.173 39.395 39.000 0.370 0.000 1.115 139 F HN -0.151 nan 8.300 nan 0.000 0.583 140 S N 0.147 116.049 115.700 0.337 0.000 3.631 140 S HA -0.304 4.153 4.470 -0.021 0.000 0.366 140 S C -0.324 174.406 174.600 0.217 0.000 0.993 140 S CA 0.097 58.427 58.200 0.216 0.000 1.167 140 S CB -2.183 61.112 63.200 0.158 0.000 0.909 140 S HN 0.473 nan 8.310 nan 0.000 0.478 141 Y N 2.231 122.610 120.300 0.133 0.000 2.627 141 Y HA 0.439 4.973 4.550 -0.027 0.000 0.347 141 Y C 1.213 177.153 175.900 0.067 0.000 1.099 141 Y CA 1.091 59.230 58.100 0.065 0.000 1.408 141 Y CB -0.281 38.223 38.460 0.074 0.000 1.247 141 Y HN 0.672 nan 8.280 nan 0.000 0.506 142 G N 4.458 113.177 108.800 -0.134 0.000 2.566 142 G HA2 -0.465 3.482 3.960 -0.021 0.000 0.280 142 G HA3 -0.465 3.482 3.960 -0.021 0.000 0.280 142 G C 0.792 175.716 174.900 0.040 0.000 1.225 142 G CA 0.496 45.560 45.100 -0.060 0.000 0.966 142 G HN 0.868 nan 8.290 nan 0.000 0.560 143 N N 1.015 119.750 118.700 0.058 0.000 2.521 143 N HA -0.003 4.724 4.740 -0.021 0.000 0.188 143 N C 1.228 176.774 175.510 0.060 0.000 1.146 143 N CA 1.514 54.594 53.050 0.050 0.000 0.893 143 N CB -0.213 38.297 38.487 0.038 0.000 0.975 143 N HN 1.044 nan 8.380 nan 0.000 0.451 144 Q N -1.540 118.324 119.800 0.105 0.000 2.480 144 Q HA -0.219 4.108 4.340 -0.021 0.000 0.265 144 Q C -0.914 175.094 176.000 0.012 0.000 1.072 144 Q CA 0.690 56.546 55.803 0.090 0.000 1.018 144 Q CB -1.958 26.820 28.738 0.067 0.000 1.433 144 Q HN 0.446 nan 8.270 nan 0.000 0.513 145 N N 1.306 120.014 118.700 0.013 0.000 2.462 145 N HA 0.247 4.974 4.740 -0.021 0.000 0.242 145 N C 0.259 175.706 175.510 -0.106 0.000 1.010 145 N CA -0.233 52.795 53.050 -0.037 0.000 0.939 145 N CB 0.541 39.027 38.487 -0.002 0.000 1.127 145 N HN 0.449 nan 8.380 nan 0.000 0.509 146 I N 0.613 121.025 120.570 -0.263 0.000 3.889 146 I HA 0.269 4.426 4.170 -0.021 0.000 0.332 146 I C 0.453 176.372 176.117 -0.329 0.000 1.493 146 I CA -0.629 60.301 61.300 -0.616 0.000 1.158 146 I CB -0.142 37.124 38.000 -1.224 0.000 1.117 146 I HN 0.211 nan 8.210 nan 0.000 0.411 147 S N 0.585 116.207 115.700 -0.131 0.000 2.593 147 S HA 0.640 5.097 4.470 -0.021 0.000 0.269 147 S C 1.060 175.664 174.600 0.007 0.000 1.334 147 S CA 0.391 58.559 58.200 -0.054 0.000 1.015 147 S CB 1.261 64.438 63.200 -0.038 0.000 0.912 147 S HN 0.904 nan 8.310 nan 0.000 0.541 148 G N -0.307 108.499 108.800 0.011 0.000 2.205 148 G HA2 0.406 4.353 3.960 -0.021 0.000 0.180 148 G HA3 0.406 4.353 3.960 -0.021 0.000 0.180 148 G C 0.731 175.631 174.900 0.000 0.000 1.004 148 G CA -0.073 45.032 45.100 0.008 0.000 0.670 148 G HN 2.477 nan 8.290 nan 0.000 0.496 149 G N -1.195 107.625 108.800 0.033 0.000 3.226 149 G HA2 0.244 4.191 3.960 -0.021 0.000 0.685 149 G HA3 0.244 4.191 3.960 -0.021 0.000 0.685 149 G C 0.410 175.384 174.900 0.124 0.000 1.207 149 G CA -0.030 45.088 45.100 0.031 0.000 0.877 149 G HN 1.320 nan 8.290 nan 0.000 0.585 150 I N 0.976 121.641 120.570 0.158 0.000 2.454 150 I HA -0.024 4.134 4.170 -0.021 0.000 0.254 150 I C 2.035 178.347 176.117 0.326 0.000 1.156 150 I CA 2.324 63.817 61.300 0.323 0.000 1.433 150 I CB 0.088 38.218 38.000 0.217 0.000 1.082 150 I HN 0.630 nan 8.210 nan 0.000 0.432 151 D N -0.185 120.259 120.400 0.073 0.000 2.342 151 D HA -0.023 4.604 4.640 -0.021 0.000 0.221 151 D C 1.003 176.952 176.300 -0.585 0.000 1.101 151 D CA 0.192 54.171 54.000 -0.035 0.000 0.837 151 D CB -0.330 40.483 40.800 0.023 0.000 0.938 151 D HN 0.601 nan 8.370 nan 0.000 0.508 152 K N -0.423 119.476 120.400 -0.834 0.000 2.614 152 K HA 0.094 4.401 4.320 -0.021 0.000 0.190 152 K C 0.717 176.699 176.600 -1.030 0.000 1.255 152 K CA -0.459 55.127 56.287 -1.168 0.000 1.099 152 K CB -1.181 30.983 32.500 -0.560 0.000 1.023 152 K HN 0.065 nan 8.250 nan 0.000 0.576 153 F N 0.933 120.481 119.950 -0.670 0.000 2.269 153 F HA 0.030 4.541 4.527 -0.026 0.000 0.301 153 F C 1.635 177.268 175.800 -0.277 0.000 1.082 153 F CA 0.402 58.204 58.000 -0.331 0.000 1.360 153 F CB -0.676 38.236 39.000 -0.146 0.000 1.041 153 F HN 0.198 nan 8.300 nan 0.000 0.512 154 W N 0.036 120.954 121.300 -0.637 0.000 2.905 154 W HA 0.270 4.956 4.660 0.044 0.000 0.251 154 W C 1.267 177.691 176.519 -0.159 0.000 1.305 154 W CA 0.136 57.215 57.345 -0.443 0.000 1.465 154 W CB -0.556 28.420 29.460 -0.807 0.000 1.122 154 W HN 0.154 nan 8.180 nan 0.000 0.659 155 L N 0.291 121.215 121.223 -0.498 0.000 2.600 155 L HA 0.346 4.673 4.340 -0.021 0.000 0.213 155 L C 1.589 178.360 176.870 -0.166 0.000 1.045 155 L CA 1.444 56.133 54.840 -0.252 0.000 0.863 155 L CB -0.156 41.673 42.059 -0.383 0.000 1.189 155 L HN -0.029 nan 8.230 nan 0.000 0.484 156 E N -0.937 119.125 120.200 -0.231 0.000 2.641 156 E HA 0.302 4.640 4.350 -0.021 0.000 0.224 156 E C 0.761 177.312 176.600 -0.082 0.000 0.951 156 E CA 0.349 56.672 56.400 -0.129 0.000 1.102 156 E CB 0.899 30.512 29.700 -0.145 0.000 1.091 156 E HN 0.472 nan 8.360 nan 0.000 0.507 157 G N 0.845 109.600 108.800 -0.075 0.000 2.773 157 G HA2 0.047 3.994 3.960 -0.021 0.000 0.186 157 G HA3 0.047 3.994 3.960 -0.021 0.000 0.186 157 G C 0.500 175.422 174.900 0.036 0.000 1.411 157 G CA -0.214 44.883 45.100 -0.005 0.000 1.054 157 G HN -0.046 nan 8.290 nan 0.000 0.579 158 Q N -0.955 118.880 119.800 0.058 0.000 2.282 158 Q HA 0.206 4.534 4.340 -0.021 0.000 0.206 158 Q C 0.044 176.092 176.000 0.079 0.000 0.878 158 Q CA -0.512 55.322 55.803 0.051 0.000 0.944 158 Q CB 0.604 29.356 28.738 0.023 0.000 1.100 158 Q HN 0.232 nan 8.270 nan 0.000 0.509 159 L N 1.953 123.257 121.223 0.135 0.000 2.416 159 L HA 0.145 4.472 4.340 -0.021 0.000 0.272 159 L C -0.576 176.402 176.870 0.180 0.000 1.161 159 L CA 0.629 55.575 54.840 0.177 0.000 0.845 159 L CB 0.360 42.591 42.059 0.287 0.000 1.119 159 L HN -0.061 nan 8.230 nan 0.000 0.464 160 R N 6.104 126.702 120.500 0.164 0.000 2.651 160 R HA 0.613 4.941 4.340 -0.021 0.000 0.278 160 R C -1.448 174.931 176.300 0.132 0.000 1.010 160 R CA -0.691 55.506 56.100 0.161 0.000 0.896 160 R CB 1.948 32.298 30.300 0.083 0.000 1.211 160 R HN 0.783 nan 8.270 nan 0.000 0.456 161 I N 0.520 121.195 120.570 0.175 0.000 2.752 161 I HA 0.301 4.458 4.170 -0.021 0.000 0.295 161 I C -0.262 176.019 176.117 0.272 0.000 1.219 161 I CA -0.375 60.963 61.300 0.063 0.000 1.030 161 I CB 2.398 40.254 38.000 -0.239 0.000 1.259 161 I HN 0.819 nan 8.210 nan 0.000 0.423 162 S N 5.027 120.842 115.700 0.191 0.000 2.693 162 S HA 0.599 5.056 4.470 -0.021 0.000 0.276 162 S C 1.028 175.856 174.600 0.380 0.000 1.192 162 S CA 0.063 58.444 58.200 0.302 0.000 0.994 162 S CB 1.769 65.060 63.200 0.152 0.000 1.012 162 S HN 0.829 nan 8.310 nan 0.000 0.550 163 A N 1.139 124.208 122.820 0.416 0.000 1.902 163 A HA 0.020 4.327 4.320 -0.021 0.000 0.217 163 A C 2.144 179.856 177.584 0.213 0.000 1.181 163 A CA 1.638 53.914 52.037 0.400 0.000 0.623 163 A CB -1.385 17.791 19.000 0.294 0.000 0.818 163 A HN 0.806 nan 8.150 nan 0.000 0.443 164 V N 1.085 121.086 119.914 0.145 0.000 2.332 164 V HA -0.264 3.843 4.120 -0.021 0.000 0.248 164 V C 2.531 178.658 176.094 0.055 0.000 1.055 164 V CA 2.245 64.594 62.300 0.083 0.000 1.038 164 V CB -0.949 30.910 31.823 0.061 0.000 0.651 164 V HN 0.690 nan 8.190 nan 0.000 0.450 165 N N -0.255 118.473 118.700 0.048 0.000 2.188 165 N HA -0.168 4.559 4.740 -0.021 0.000 0.184 165 N C 1.936 177.442 175.510 -0.006 0.000 1.018 165 N CA 1.333 54.382 53.050 -0.002 0.000 0.858 165 N CB -0.154 38.299 38.487 -0.056 0.000 0.989 165 N HN 0.495 nan 8.380 nan 0.000 0.426 166 Q N 0.113 119.915 119.800 0.003 0.000 2.096 166 Q HA -0.083 4.245 4.340 -0.021 0.000 0.204 166 Q C 2.140 178.194 176.000 0.090 0.000 0.982 166 Q CA 1.074 56.892 55.803 0.025 0.000 0.850 166 Q CB -0.409 28.326 28.738 -0.003 0.000 0.901 166 Q HN 0.253 nan 8.270 nan 0.000 0.422 167 V N 1.480 121.428 119.914 0.057 0.000 2.343 167 V HA -0.254 3.853 4.120 -0.021 0.000 0.247 167 V C 2.090 178.113 176.094 -0.118 0.000 1.051 167 V CA 1.907 64.207 62.300 -0.001 0.000 1.036 167 V CB -0.489 31.346 31.823 0.020 0.000 0.654 167 V HN 0.380 nan 8.190 nan 0.000 0.451 168 E N -0.629 119.530 120.200 -0.068 0.000 2.085 168 E HA -0.261 4.076 4.350 -0.021 0.000 0.194 168 E C 2.020 178.574 176.600 -0.077 0.000 0.994 168 E CA 1.746 58.086 56.400 -0.101 0.000 0.801 168 E CB -0.277 29.404 29.700 -0.031 0.000 0.743 168 E HN 0.666 nan 8.360 nan 0.000 0.453 169 F N 1.266 121.146 119.950 -0.118 0.000 2.102 169 F HA -0.178 4.242 4.527 -0.178 0.000 0.298 169 F C 1.911 177.644 175.800 -0.111 0.000 1.105 169 F CA 1.221 59.170 58.000 -0.085 0.000 1.239 169 F CB 0.017 39.007 39.000 -0.017 0.000 0.991 169 F HN -0.088 nan 8.300 nan 0.000 0.474 170 L N 0.231 121.362 121.223 -0.155 0.000 2.093 170 L HA -0.190 4.137 4.340 -0.021 0.000 0.208 170 L C 2.501 179.140 176.870 -0.384 0.000 1.085 170 L CA 1.729 56.478 54.840 -0.151 0.000 0.755 170 L CB -0.857 41.329 42.059 0.211 0.000 0.904 170 L HN 0.281 nan 8.230 nan 0.000 0.435 171 E N 0.102 119.936 120.200 -0.611 0.000 2.077 171 E HA -0.212 4.125 4.350 -0.021 0.000 0.193 171 E C 2.213 178.518 176.600 -0.491 0.000 0.989 171 E CA 1.590 57.434 56.400 -0.927 0.000 0.800 171 E CB 0.111 29.176 29.700 -1.059 0.000 0.746 171 E HN 0.368 nan 8.360 nan 0.000 0.452 172 S N 0.798 116.254 115.700 -0.405 0.000 2.370 172 S HA -0.179 4.278 4.470 -0.021 0.000 0.226 172 S C 1.844 176.228 174.600 -0.359 0.000 1.033 172 S CA 1.122 59.130 58.200 -0.320 0.000 1.011 172 S CB -0.376 62.664 63.200 -0.266 0.000 0.852 172 S HN 0.290 nan 8.310 nan 0.000 0.457 173 L N 0.864 121.796 121.223 -0.484 0.000 2.012 173 L HA -0.105 4.223 4.340 -0.021 0.000 0.210 173 L C 2.019 178.691 176.870 -0.331 0.000 1.073 173 L CA 1.832 56.422 54.840 -0.416 0.000 0.748 173 L CB -1.061 40.744 42.059 -0.423 0.000 0.891 173 L HN 0.365 nan 8.230 nan 0.000 0.431 174 Y N -0.045 119.877 120.300 -0.631 0.000 2.151 174 Y HA -0.239 4.291 4.550 -0.033 0.000 0.284 174 Y C 2.052 177.713 175.900 -0.398 0.000 1.166 174 Y CA 2.099 59.758 58.100 -0.734 0.000 1.163 174 Y CB -0.269 37.629 38.460 -0.936 0.000 0.974 174 Y HN 0.223 nan 8.280 nan 0.000 0.511 175 L N 0.622 121.676 121.223 -0.281 0.000 2.591 175 L HA -0.038 4.289 4.340 -0.021 0.000 0.228 175 L C 0.263 176.999 176.870 -0.223 0.000 1.133 175 L CA 0.551 55.240 54.840 -0.251 0.000 0.880 175 L CB -0.451 41.526 42.059 -0.135 0.000 1.033 175 L HN 0.319 nan 8.230 nan 0.000 0.450 176 N N 0.370 118.933 118.700 -0.230 0.000 2.741 176 N HA -0.209 4.518 4.740 -0.021 0.000 0.250 176 N C 0.615 176.048 175.510 -0.128 0.000 1.115 176 N CA 0.901 53.850 53.050 -0.168 0.000 0.724 176 N CB -1.085 37.317 38.487 -0.142 0.000 1.090 176 N HN 0.457 nan 8.380 nan 0.000 0.558 177 K N 0.098 120.412 120.400 -0.143 0.000 2.374 177 K HA 0.234 4.541 4.320 -0.021 0.000 0.196 177 K C 0.898 177.454 176.600 -0.072 0.000 1.023 177 K CA 0.035 56.263 56.287 -0.098 0.000 1.103 177 K CB 0.466 32.905 32.500 -0.102 0.000 0.848 177 K HN 0.206 nan 8.250 nan 0.000 0.528 178 L N 1.044 122.198 121.223 -0.115 0.000 2.464 178 L HA 0.036 4.364 4.340 -0.021 0.000 0.264 178 L C 0.528 177.452 176.870 0.089 0.000 1.199 178 L CA -0.094 54.707 54.840 -0.064 0.000 0.818 178 L CB 0.877 42.756 42.059 -0.301 0.000 1.102 178 L HN -0.059 nan 8.230 nan 0.000 0.473 179 S N 1.933 117.801 115.700 0.281 0.000 4.120 179 S HA 0.460 4.917 4.470 -0.021 0.000 0.215 179 S C 0.025 174.842 174.600 0.361 0.000 1.347 179 S CA -0.283 58.088 58.200 0.284 0.000 0.889 179 S CB -0.560 62.803 63.200 0.271 0.000 1.585 179 S HN 0.613 nan 8.310 nan 0.000 0.447 180 A N 1.540 124.492 122.820 0.221 0.000 2.610 180 A HA 0.743 5.051 4.320 -0.021 0.000 0.291 180 A C 0.011 177.647 177.584 0.087 0.000 1.086 180 A CA -0.928 51.224 52.037 0.191 0.000 0.677 180 A CB 0.513 19.626 19.000 0.188 0.000 1.278 180 A HN 0.548 nan 8.150 nan 0.000 0.414 181 S N 0.331 116.071 115.700 0.066 0.000 2.568 181 S HA 0.168 4.625 4.470 -0.021 0.000 0.282 181 S C 0.968 175.571 174.600 0.004 0.000 1.338 181 S CA 0.598 58.816 58.200 0.030 0.000 1.045 181 S CB 0.873 64.088 63.200 0.024 0.000 0.873 181 S HN 0.957 nan 8.310 nan 0.000 0.516 182 K N 1.657 122.050 120.400 -0.011 0.000 2.097 182 K HA -0.174 4.133 4.320 -0.021 0.000 0.206 182 K C 1.953 178.537 176.600 -0.028 0.000 1.049 182 K CA 1.783 58.050 56.287 -0.032 0.000 0.933 182 K CB -0.273 32.204 32.500 -0.039 0.000 0.717 182 K HN 0.825 nan 8.250 nan 0.000 0.442 183 E N 0.274 120.463 120.200 -0.017 0.000 2.049 183 E HA -0.219 4.119 4.350 -0.021 0.000 0.198 183 E C 1.858 178.448 176.600 -0.016 0.000 1.007 183 E CA 1.495 57.886 56.400 -0.016 0.000 0.809 183 E CB -0.088 29.605 29.700 -0.012 0.000 0.749 183 E HN 0.365 nan 8.360 nan 0.000 0.450 184 N N 0.550 119.245 118.700 -0.010 0.000 2.244 184 N HA -0.130 4.597 4.740 -0.021 0.000 0.183 184 N C 1.738 177.241 175.510 -0.012 0.000 1.016 184 N CA 0.878 53.923 53.050 -0.008 0.000 0.866 184 N CB -0.095 38.394 38.487 0.004 0.000 0.980 184 N HN 0.278 nan 8.380 nan 0.000 0.430 185 Q N 0.344 120.129 119.800 -0.024 0.000 2.079 185 Q HA 0.011 4.338 4.340 -0.021 0.000 0.200 185 Q C 2.132 178.122 176.000 -0.017 0.000 0.974 185 Q CA 0.800 56.576 55.803 -0.044 0.000 0.840 185 Q CB -0.076 28.613 28.738 -0.081 0.000 0.898 185 Q HN 0.342 nan 8.270 nan 0.000 0.430 186 L N 0.236 121.449 121.223 -0.016 0.000 2.046 186 L HA -0.198 4.129 4.340 -0.021 0.000 0.208 186 L C 2.296 179.182 176.870 0.027 0.000 1.077 186 L CA 0.928 55.772 54.840 0.006 0.000 0.747 186 L CB -0.354 41.700 42.059 -0.008 0.000 0.896 186 L HN 0.251 nan 8.230 nan 0.000 0.432 187 I N -0.868 119.706 120.570 0.007 0.000 2.163 187 I HA -0.287 3.870 4.170 -0.021 0.000 0.243 187 I C 2.401 178.537 176.117 0.031 0.000 1.085 187 I CA 1.220 62.522 61.300 0.003 0.000 1.347 187 I CB -0.239 37.748 38.000 -0.021 0.000 1.044 187 I HN 0.018 nan 8.210 nan 0.000 0.408 188 V N 0.646 120.580 119.914 0.035 0.000 2.427 188 V HA -0.251 3.856 4.120 -0.021 0.000 0.248 188 V C 2.383 178.528 176.094 0.085 0.000 1.051 188 V CA 1.653 63.983 62.300 0.050 0.000 1.048 188 V CB -0.667 31.174 31.823 0.029 0.000 0.666 188 V HN 0.371 nan 8.190 nan 0.000 0.456 189 K N -0.023 120.450 120.400 0.122 0.000 2.026 189 K HA -0.248 4.059 4.320 -0.021 0.000 0.208 189 K C 2.249 179.006 176.600 0.262 0.000 1.048 189 K CA 1.861 58.295 56.287 0.244 0.000 0.929 189 K CB -0.188 32.465 32.500 0.255 0.000 0.713 189 K HN 0.524 nan 8.250 nan 0.000 0.439 190 E N 0.577 120.871 120.200 0.157 0.000 2.110 190 E HA -0.173 4.164 4.350 -0.021 0.000 0.193 190 E C 1.744 178.363 176.600 0.031 0.000 0.988 190 E CA 0.916 57.368 56.400 0.087 0.000 0.804 190 E CB -0.011 29.727 29.700 0.063 0.000 0.745 190 E HN 0.325 nan 8.360 nan 0.000 0.458 191 A N 0.395 123.244 122.820 0.048 0.000 2.121 191 A HA -0.071 4.236 4.320 -0.021 0.000 0.218 191 A C 1.879 179.468 177.584 0.010 0.000 1.154 191 A CA 0.722 52.781 52.037 0.038 0.000 0.679 191 A CB -0.218 18.818 19.000 0.059 0.000 0.795 191 A HN 0.297 nan 8.150 nan 0.000 0.458 192 L N -0.316 120.904 121.223 -0.004 0.000 2.607 192 L HA 0.120 4.447 4.340 -0.021 0.000 0.228 192 L C 0.010 176.767 176.870 -0.189 0.000 1.123 192 L CA -0.363 54.441 54.840 -0.059 0.000 0.890 192 L CB 0.379 42.408 42.059 -0.049 0.000 1.103 192 L HN 0.027 nan 8.230 nan 0.000 0.468 193 V N 0.979 120.725 119.914 -0.279 0.000 2.529 193 V HA -0.045 4.063 4.120 -0.021 0.000 0.292 193 V C 1.427 177.416 176.094 -0.176 0.000 1.028 193 V CA 1.207 63.260 62.300 -0.412 0.000 1.074 193 V CB 0.920 32.528 31.823 -0.358 0.000 0.958 193 V HN 0.494 nan 8.190 nan 0.000 0.481 194 T N 0.502 114.978 114.554 -0.130 0.000 2.958 194 T HA 0.304 4.641 4.350 -0.021 0.000 0.256 194 T C 0.258 174.971 174.700 0.023 0.000 0.983 194 T CA -0.243 61.851 62.100 -0.010 0.000 0.924 194 T CB 0.608 69.522 68.868 0.078 0.000 1.136 194 T HN 0.546 nan 8.240 nan 0.000 0.506 195 E N 0.795 121.003 120.200 0.014 0.000 2.331 195 E HA 0.731 5.069 4.350 -0.021 0.000 0.275 195 E C -1.554 175.082 176.600 0.059 0.000 0.895 195 E CA -0.783 55.657 56.400 0.067 0.000 0.753 195 E CB 2.328 32.120 29.700 0.153 0.000 1.216 195 E HN 0.366 nan 8.360 nan 0.000 0.434 196 A N 0.957 123.819 122.820 0.071 0.000 2.437 196 A HA 0.847 5.155 4.320 -0.021 0.000 0.293 196 A C -1.225 176.411 177.584 0.086 0.000 1.038 196 A CA -0.168 51.910 52.037 0.069 0.000 0.708 196 A CB 1.485 20.501 19.000 0.027 0.000 1.251 196 A HN 0.627 nan 8.150 nan 0.000 0.409 197 A N 2.924 125.814 122.820 0.118 0.000 2.566 197 A HA 0.897 5.204 4.320 -0.021 0.000 0.292 197 A C -2.361 175.284 177.584 0.102 0.000 1.112 197 A CA -1.394 50.702 52.037 0.099 0.000 0.707 197 A CB 0.404 19.467 19.000 0.105 0.000 1.302 197 A HN 0.424 nan 8.150 nan 0.000 0.409 198 P HA -0.126 nan 4.420 nan 0.000 0.216 198 P C 0.357 177.712 177.300 0.091 0.000 1.153 198 P CA 1.626 64.769 63.100 0.072 0.000 0.858 198 P CB 0.291 32.024 31.700 0.054 0.000 0.789 199 E N -3.215 117.055 120.200 0.118 0.000 2.869 199 E HA 0.206 4.544 4.350 -0.021 0.000 0.207 199 E C -0.852 175.880 176.600 0.220 0.000 0.986 199 E CA -0.249 56.233 56.400 0.135 0.000 1.131 199 E CB 0.224 29.992 29.700 0.113 0.000 1.098 199 E HN 0.226 nan 8.360 nan 0.000 0.459 200 Y N 0.765 121.099 120.300 0.056 0.000 2.298 200 Y HA 0.359 4.898 4.550 -0.018 0.000 0.322 200 Y C -1.964 173.974 175.900 0.063 0.000 1.138 200 Y CA -1.104 57.033 58.100 0.061 0.000 1.127 200 Y CB 1.147 39.630 38.460 0.039 0.000 1.178 200 Y HN 0.039 nan 8.280 nan 0.000 0.428 201 L N 6.638 127.800 121.223 -0.101 0.000 2.410 201 L HA 0.843 5.171 4.340 -0.021 0.000 0.270 201 L C -1.803 175.013 176.870 -0.089 0.000 0.983 201 L CA -0.738 54.092 54.840 -0.017 0.000 0.822 201 L CB 1.996 44.106 42.059 0.085 0.000 1.285 201 L HN 0.373 nan 8.230 nan 0.000 0.409 202 V N 4.240 124.105 119.914 -0.081 0.000 2.487 202 V HA 0.506 4.614 4.120 -0.021 0.000 0.298 202 V C -0.583 175.371 176.094 -0.235 0.000 1.028 202 V CA -0.629 61.612 62.300 -0.098 0.000 0.860 202 V CB 1.611 33.439 31.823 0.008 0.000 0.991 202 V HN 0.670 nan 8.190 nan 0.000 0.427 203 H N 3.146 121.910 119.070 -0.510 0.000 2.481 203 H HA 0.712 5.246 4.556 -0.036 0.000 0.333 203 H C -0.174 174.792 175.328 -0.604 0.000 1.066 203 H CA -0.229 55.410 56.048 -0.681 0.000 1.209 203 H CB 2.141 31.077 29.762 -1.376 0.000 1.445 203 H HN 0.789 nan 8.280 nan 0.000 0.488 204 S N 2.907 118.471 115.700 -0.227 0.000 2.615 204 S HA 0.606 5.063 4.470 -0.021 0.000 0.269 204 S C -1.203 173.413 174.600 0.027 0.000 1.161 204 S CA -1.083 57.028 58.200 -0.148 0.000 0.817 204 S CB 3.341 66.559 63.200 0.029 0.000 1.131 204 S HN 0.524 nan 8.310 nan 0.000 0.467 205 K N 0.918 121.386 120.400 0.113 0.000 2.550 205 K HA 0.596 4.903 4.320 -0.021 0.000 0.252 205 K C -0.681 176.149 176.600 0.382 0.000 0.943 205 K CA -0.032 56.367 56.287 0.186 0.000 0.806 205 K CB 1.928 34.455 32.500 0.044 0.000 1.289 205 K HN 1.037 nan 8.250 nan 0.000 0.435 206 T N -0.259 114.506 114.554 0.352 0.000 2.927 206 T HA 0.872 5.209 4.350 -0.021 0.000 0.281 206 T C 0.279 175.161 174.700 0.302 0.000 0.998 206 T CA -0.581 61.745 62.100 0.376 0.000 1.019 206 T CB 1.618 70.615 68.868 0.216 0.000 1.061 206 T HN 0.616 nan 8.240 nan 0.000 0.518 207 G N 0.062 109.106 108.800 0.407 0.000 2.733 207 G HA2 0.597 4.544 3.960 -0.021 0.000 0.297 207 G HA3 0.597 4.544 3.960 -0.021 0.000 0.297 207 G C -2.148 173.089 174.900 0.562 0.000 1.422 207 G CA -0.757 44.600 45.100 0.428 0.000 0.942 207 G HN 0.742 nan 8.290 nan 0.000 0.510 208 F N 1.745 121.863 119.950 0.280 0.000 2.651 208 F HA 0.459 4.969 4.527 -0.027 0.000 0.329 208 F C 0.795 176.710 175.800 0.192 0.000 1.186 208 F CA -1.056 57.075 58.000 0.218 0.000 1.046 208 F CB 1.860 40.950 39.000 0.151 0.000 1.296 208 F HN 0.557 nan 8.300 nan 0.000 0.497 209 S N 3.070 118.736 115.700 -0.057 0.000 2.501 209 S HA 0.597 5.054 4.470 -0.021 0.000 0.220 209 S C 0.776 175.088 174.600 -0.480 0.000 0.997 209 S CA 0.413 58.514 58.200 -0.165 0.000 0.919 209 S CB -0.389 62.823 63.200 0.021 0.000 0.778 209 S HN 2.038 nan 8.310 nan 0.000 0.523 210 G N 0.005 108.086 108.800 -1.199 0.000 2.406 210 G HA2 0.129 4.076 3.960 -0.021 0.000 0.680 210 G HA3 0.129 4.076 3.960 -0.021 0.000 0.680 210 G C -1.040 173.608 174.900 -0.420 0.000 1.338 210 G CA -0.643 43.867 45.100 -0.983 0.000 0.941 210 G HN 0.587 nan 8.290 nan 0.000 0.633 211 V N 1.509 121.406 119.914 -0.029 0.000 2.521 211 V HA 0.557 4.664 4.120 -0.021 0.000 0.286 211 V C 1.492 177.630 176.094 0.072 0.000 1.034 211 V CA 1.081 63.490 62.300 0.182 0.000 1.045 211 V CB 0.639 32.579 31.823 0.195 0.000 0.974 211 V HN 1.436 nan 8.190 nan 0.000 0.480 212 G N 3.782 112.633 108.800 0.086 0.000 2.795 212 G HA2 0.684 4.631 3.960 -0.021 0.000 0.267 212 G HA3 0.684 4.631 3.960 -0.021 0.000 0.267 212 G C 0.007 174.938 174.900 0.052 0.000 1.362 212 G CA 0.003 45.136 45.100 0.053 0.000 1.048 212 G HN 0.753 nan 8.290 nan 0.000 0.547 213 T N -2.623 111.956 114.554 0.041 0.000 2.897 213 T HA 0.335 4.672 4.350 -0.021 0.000 0.278 213 T C 1.260 175.983 174.700 0.038 0.000 0.981 213 T CA 0.265 62.386 62.100 0.036 0.000 0.973 213 T CB 1.691 70.576 68.868 0.027 0.000 1.092 213 T HN 0.666 nan 8.240 nan 0.000 0.543 214 E N 1.005 121.225 120.200 0.033 0.000 2.085 214 E HA -0.197 4.141 4.350 -0.021 0.000 0.194 214 E C 2.114 178.733 176.600 0.032 0.000 0.994 214 E CA 1.588 58.007 56.400 0.032 0.000 0.801 214 E CB -0.475 29.241 29.700 0.027 0.000 0.743 214 E HN 0.715 nan 8.360 nan 0.000 0.453 215 S N 0.188 115.905 115.700 0.029 0.000 2.470 215 S HA -0.024 4.433 4.470 -0.021 0.000 0.225 215 S C 0.587 175.206 174.600 0.032 0.000 1.006 215 S CA 0.341 58.557 58.200 0.028 0.000 0.934 215 S CB -0.108 63.105 63.200 0.022 0.000 0.778 215 S HN 0.165 nan 8.310 nan 0.000 0.517 216 N N 2.469 121.190 118.700 0.035 0.000 2.791 216 N HA 0.379 5.106 4.740 -0.021 0.000 0.265 216 N C -3.102 172.437 175.510 0.049 0.000 1.580 216 N CA -1.220 51.854 53.050 0.041 0.000 0.809 216 N CB 1.934 40.440 38.487 0.032 0.000 1.178 216 N HN 0.320 nan 8.380 nan 0.000 0.499 217 P HA 0.184 nan 4.420 nan 0.000 0.274 217 P C 0.467 177.813 177.300 0.078 0.000 1.237 217 P CA -0.078 63.063 63.100 0.067 0.000 0.793 217 P CB 0.926 32.663 31.700 0.062 0.000 0.977 218 G N -0.091 108.767 108.800 0.095 0.000 2.588 218 G HA2 0.447 4.395 3.960 -0.021 0.000 0.281 218 G HA3 0.447 4.395 3.960 -0.021 0.000 0.281 218 G C -0.951 174.022 174.900 0.121 0.000 1.236 218 G CA -0.466 44.696 45.100 0.103 0.000 0.969 218 G HN 0.481 nan 8.290 nan 0.000 0.504 219 V N -0.560 119.437 119.914 0.137 0.000 2.604 219 V HA 0.789 4.896 4.120 -0.021 0.000 0.305 219 V C -0.223 175.998 176.094 0.212 0.000 1.043 219 V CA -0.339 61.978 62.300 0.029 0.000 0.888 219 V CB 1.512 33.270 31.823 -0.109 0.000 0.995 219 V HN 1.269 nan 8.190 nan 0.000 0.429 220 A N 5.714 128.590 122.820 0.092 0.000 2.355 220 A HA 0.888 5.195 4.320 -0.021 0.000 0.317 220 A C -1.637 176.052 177.584 0.174 0.000 1.094 220 A CA -0.565 51.619 52.037 0.244 0.000 0.764 220 A CB 1.053 20.118 19.000 0.108 0.000 1.230 220 A HN 0.892 nan 8.150 nan 0.000 0.448 221 W N 0.328 121.821 121.300 0.322 0.000 2.781 221 W HA 0.670 5.346 4.660 0.028 0.000 0.345 221 W C -1.002 175.837 176.519 0.533 0.000 1.085 221 W CA -0.034 57.553 57.345 0.402 0.000 1.198 221 W CB 1.823 31.473 29.460 0.317 0.000 1.423 221 W HN 0.703 nan 8.180 nan 0.000 0.532 222 W N 4.128 125.853 121.300 0.709 0.000 2.968 222 W HA 0.606 5.249 4.660 -0.027 0.000 0.337 222 W C -1.562 175.312 176.519 0.591 0.000 1.060 222 W CA -1.599 56.067 57.345 0.535 0.000 1.240 222 W CB 1.050 30.755 29.460 0.409 0.000 1.370 222 W HN 0.293 nan 8.180 nan 0.000 0.459 223 V N 4.204 124.231 119.914 0.188 0.000 3.007 223 V HA 1.086 5.194 4.120 -0.021 0.000 0.311 223 V C -0.148 175.457 176.094 -0.815 0.000 1.120 223 V CA -0.134 62.001 62.300 -0.275 0.000 0.980 223 V CB 1.313 33.114 31.823 -0.038 0.000 1.033 223 V HN 1.269 nan 8.190 nan 0.000 0.429 224 G N 1.701 109.725 108.800 -1.293 0.000 2.367 224 G HA2 0.478 4.425 3.960 -0.021 0.000 0.272 224 G HA3 0.478 4.425 3.960 -0.021 0.000 0.272 224 G C -1.840 172.655 174.900 -0.674 0.000 1.271 224 G CA -0.003 44.520 45.100 -0.961 0.000 0.893 224 G HN 2.262 nan 8.290 nan 0.000 0.485 225 W N -0.986 120.119 121.300 -0.324 0.000 3.167 225 W HA 0.773 5.400 4.660 -0.054 0.000 0.324 225 W C -1.411 175.099 176.519 -0.016 0.000 1.230 225 W CA -1.431 55.804 57.345 -0.184 0.000 1.184 225 W CB 1.343 30.517 29.460 -0.475 0.000 1.414 225 W HN 0.537 nan 8.180 nan 0.000 0.551 226 V N 2.218 122.245 119.914 0.187 0.000 2.448 226 V HA 0.347 4.454 4.120 -0.021 0.000 0.295 226 V C -0.531 175.564 176.094 0.002 0.000 1.025 226 V CA -0.945 61.359 62.300 0.007 0.000 0.859 226 V CB 1.462 33.245 31.823 -0.066 0.000 0.988 226 V HN 0.625 nan 8.190 nan 0.000 0.431 227 E N 4.063 124.236 120.200 -0.045 0.000 2.109 227 E HA 0.385 4.723 4.350 -0.021 0.000 0.278 227 E C -0.562 175.973 176.600 -0.108 0.000 0.954 227 E CA -0.489 55.903 56.400 -0.013 0.000 0.779 227 E CB 1.705 31.474 29.700 0.114 0.000 1.093 227 E HN 0.437 nan 8.360 nan 0.000 0.401 228 K N 4.569 124.970 120.400 0.001 0.000 2.450 228 K HA 0.145 4.452 4.320 -0.021 0.000 0.257 228 K C -0.259 176.417 176.600 0.126 0.000 0.953 228 K CA -0.066 56.275 56.287 0.090 0.000 0.844 228 K CB 0.801 33.427 32.500 0.210 0.000 1.103 228 K HN 0.658 nan 8.250 nan 0.000 0.429 229 E N 0.273 120.548 120.200 0.125 0.000 3.289 229 E HA -0.338 3.999 4.350 -0.021 0.000 0.386 229 E C 0.193 176.834 176.600 0.068 0.000 1.526 229 E CA 2.386 58.843 56.400 0.096 0.000 1.519 229 E CB -1.077 28.681 29.700 0.097 0.000 1.657 229 E HN 0.805 nan 8.360 nan 0.000 0.479 230 T N -1.071 113.515 114.554 0.052 0.000 3.176 230 T HA 0.345 4.683 4.350 -0.021 0.000 0.263 230 T C -0.015 174.681 174.700 -0.006 0.000 1.021 230 T CA 0.103 62.220 62.100 0.029 0.000 0.905 230 T CB 0.480 69.363 68.868 0.024 0.000 1.057 230 T HN 0.187 nan 8.240 nan 0.000 0.558 231 E N 0.864 121.055 120.200 -0.014 0.000 2.227 231 E HA 0.662 5.000 4.350 -0.021 0.000 0.268 231 E C -1.302 175.168 176.600 -0.216 0.000 0.990 231 E CA -1.195 55.126 56.400 -0.131 0.000 0.856 231 E CB 1.969 31.614 29.700 -0.091 0.000 1.159 231 E HN 0.113 nan 8.360 nan 0.000 0.401 232 V N 3.859 123.489 119.914 -0.473 0.000 2.709 232 V HA 0.557 4.664 4.120 -0.021 0.000 0.308 232 V C -1.810 173.774 176.094 -0.851 0.000 1.062 232 V CA -0.524 61.428 62.300 -0.579 0.000 0.901 232 V CB 1.165 32.529 31.823 -0.765 0.000 1.003 232 V HN 0.651 nan 8.190 nan 0.000 0.425 233 Y N 5.601 125.636 120.300 -0.442 0.000 2.338 233 Y HA 0.637 5.172 4.550 -0.025 0.000 0.333 233 Y C -0.444 175.259 175.900 -0.328 0.000 0.968 233 Y CA -0.633 57.309 58.100 -0.263 0.000 1.123 233 Y CB 1.850 40.282 38.460 -0.046 0.000 1.165 233 Y HN 0.567 nan 8.280 nan 0.000 0.452 234 F N 4.686 124.722 119.950 0.142 0.000 2.399 234 F HA 0.604 5.111 4.527 -0.033 0.000 0.334 234 F C -0.274 175.627 175.800 0.168 0.000 1.097 234 F CA -1.011 57.049 58.000 0.100 0.000 1.076 234 F CB 0.927 39.898 39.000 -0.049 0.000 1.162 234 F HN 0.339 nan 8.300 nan 0.000 0.495 235 F N 0.637 120.692 119.950 0.174 0.000 2.613 235 F HA 0.940 5.468 4.527 0.002 0.000 0.310 235 F C -1.359 174.498 175.800 0.095 0.000 1.085 235 F CA -1.605 56.406 58.000 0.017 0.000 0.945 235 F CB 1.501 40.509 39.000 0.014 0.000 1.298 235 F HN 0.588 nan 8.300 nan 0.000 0.455 236 A N 2.808 125.781 122.820 0.255 0.000 2.437 236 A HA 0.719 5.027 4.320 -0.021 0.000 0.293 236 A C -2.394 175.553 177.584 0.604 0.000 1.038 236 A CA -0.472 51.800 52.037 0.392 0.000 0.708 236 A CB 0.981 20.170 19.000 0.315 0.000 1.251 236 A HN 1.010 nan 8.150 nan 0.000 0.409 237 F N 3.311 123.647 119.950 0.643 0.000 2.540 237 F HA 0.716 5.227 4.527 -0.027 0.000 0.317 237 F C -0.449 175.552 175.800 0.334 0.000 1.104 237 F CA -0.500 57.854 58.000 0.590 0.000 0.913 237 F CB 1.933 41.345 39.000 0.687 0.000 1.170 237 F HN 0.775 nan 8.300 nan 0.000 0.450 238 N N 5.307 123.614 118.700 -0.655 0.000 2.416 238 N HA 0.724 5.451 4.740 -0.021 0.000 0.276 238 N C -1.570 173.354 175.510 -0.977 0.000 1.261 238 N CA -0.901 51.627 53.050 -0.870 0.000 0.790 238 N CB 2.044 39.629 38.487 -1.504 0.000 1.554 238 N HN 0.768 nan 8.380 nan 0.000 0.481 239 M N -1.567 117.675 119.600 -0.597 0.000 2.578 239 M HA 0.586 5.053 4.480 -0.021 0.000 0.276 239 M C -2.002 174.159 176.300 -0.231 0.000 1.245 239 M CA -0.857 54.247 55.300 -0.327 0.000 0.871 239 M CB 2.140 34.736 32.600 -0.006 0.000 1.722 239 M HN 0.190 nan 8.290 nan 0.000 0.473 240 D N 2.659 122.977 120.400 -0.136 0.000 2.304 240 D HA 0.484 5.111 4.640 -0.021 0.000 0.250 240 D C -0.637 175.677 176.300 0.023 0.000 1.107 240 D CA 0.149 54.117 54.000 -0.053 0.000 0.885 240 D CB 1.499 42.290 40.800 -0.015 0.000 1.192 240 D HN 0.452 nan 8.370 nan 0.000 0.436 241 I N 2.541 123.156 120.570 0.075 0.000 2.410 241 I HA 0.099 4.257 4.170 -0.021 0.000 0.286 241 I C 0.052 176.240 176.117 0.119 0.000 1.009 241 I CA -0.588 60.778 61.300 0.111 0.000 1.111 241 I CB 1.627 39.749 38.000 0.203 0.000 1.262 241 I HN 0.314 nan 8.210 nan 0.000 0.443 242 D N 3.490 123.939 120.400 0.081 0.000 2.563 242 D HA 0.129 4.756 4.640 -0.021 0.000 0.237 242 D C 0.001 176.337 176.300 0.060 0.000 1.282 242 D CA -0.154 53.889 54.000 0.071 0.000 0.816 242 D CB 0.366 41.198 40.800 0.052 0.000 1.066 242 D HN 0.298 nan 8.370 nan 0.000 0.501 243 N N 1.169 119.906 118.700 0.061 0.000 2.578 243 N HA -0.011 4.717 4.740 -0.021 0.000 0.282 243 N C 0.507 176.039 175.510 0.037 0.000 1.119 243 N CA -0.221 52.855 53.050 0.042 0.000 0.948 243 N CB 1.903 40.404 38.487 0.022 0.000 1.546 243 N HN 0.125 nan 8.380 nan 0.000 0.525 244 E N 1.465 121.694 120.200 0.047 0.000 2.267 244 E HA -0.173 4.164 4.350 -0.021 0.000 0.197 244 E C 0.791 177.376 176.600 -0.025 0.000 0.998 244 E CA 1.699 58.121 56.400 0.035 0.000 0.830 244 E CB 0.072 29.809 29.700 0.061 0.000 0.751 244 E HN 0.503 nan 8.360 nan 0.000 0.491 245 S N 0.294 115.980 115.700 -0.023 0.000 2.474 245 S HA -0.025 4.432 4.470 -0.021 0.000 0.235 245 S C 1.644 176.205 174.600 -0.064 0.000 0.997 245 S CA 0.370 58.544 58.200 -0.043 0.000 0.949 245 S CB 0.063 63.245 63.200 -0.030 0.000 0.766 245 S HN 0.116 nan 8.310 nan 0.000 0.517 246 K N 0.578 120.941 120.400 -0.062 0.000 2.426 246 K HA 0.287 4.595 4.320 -0.021 0.000 0.193 246 K C 1.602 178.130 176.600 -0.120 0.000 1.028 246 K CA 0.006 56.250 56.287 -0.073 0.000 1.047 246 K CB -0.439 32.041 32.500 -0.034 0.000 0.821 246 K HN 0.355 nan 8.250 nan 0.000 0.513 247 L N 2.378 123.496 121.223 -0.175 0.000 2.079 247 L HA -0.106 4.221 4.340 -0.021 0.000 0.210 247 L C -1.155 175.566 176.870 -0.248 0.000 1.081 247 L CA 1.874 56.545 54.840 -0.281 0.000 0.752 247 L CB -1.119 40.690 42.059 -0.416 0.000 0.896 247 L HN 0.032 nan 8.230 nan 0.000 0.433 248 P HA -0.145 nan 4.420 nan 0.000 0.223 248 P C 1.920 179.061 177.300 -0.266 0.000 1.144 248 P CA 1.176 64.136 63.100 -0.234 0.000 0.783 248 P CB -0.086 31.501 31.700 -0.188 0.000 0.771 249 L N -0.805 120.282 121.223 -0.227 0.000 2.353 249 L HA -0.106 4.221 4.340 -0.021 0.000 0.220 249 L C 2.643 179.283 176.870 -0.383 0.000 1.133 249 L CA 0.822 55.509 54.840 -0.255 0.000 0.798 249 L CB -0.597 41.369 42.059 -0.154 0.000 0.922 249 L HN -0.038 nan 8.230 nan 0.000 0.445 250 R N 1.125 121.430 120.500 -0.326 0.000 2.189 250 R HA -0.127 4.200 4.340 -0.021 0.000 0.223 250 R C 1.702 177.629 176.300 -0.621 0.000 1.092 250 R CA 1.412 57.284 56.100 -0.381 0.000 0.989 250 R CB 0.113 30.344 30.300 -0.115 0.000 0.876 250 R HN 0.387 nan 8.270 nan 0.000 0.457 251 K N -0.614 119.413 120.400 -0.621 0.000 2.350 251 K HA 0.041 4.348 4.320 -0.021 0.000 0.196 251 K C 2.006 178.286 176.600 -0.534 0.000 1.084 251 K CA 0.822 56.638 56.287 -0.786 0.000 0.967 251 K CB 0.333 32.257 32.500 -0.960 0.000 0.950 251 K HN 0.172 nan 8.250 nan 0.000 0.512 252 S N 1.236 116.662 115.700 -0.458 0.000 2.387 252 S HA -0.058 4.399 4.470 -0.021 0.000 0.226 252 S C 2.043 176.398 174.600 -0.409 0.000 1.026 252 S CA 0.639 58.619 58.200 -0.365 0.000 0.972 252 S CB -0.403 62.623 63.200 -0.291 0.000 0.814 252 S HN 0.133 nan 8.310 nan 0.000 0.477 253 I N 2.551 122.806 120.570 -0.524 0.000 2.163 253 I HA -0.048 4.109 4.170 -0.021 0.000 0.240 253 I C -0.745 174.969 176.117 -0.671 0.000 1.081 253 I CA 1.020 61.969 61.300 -0.583 0.000 1.353 253 I CB -1.317 36.287 38.000 -0.660 0.000 1.054 253 I HN 0.263 nan 8.210 nan 0.000 0.407 254 P HA -0.123 nan 4.420 nan 0.000 0.216 254 P C 1.628 178.525 177.300 -0.672 0.000 1.150 254 P CA 1.546 64.037 63.100 -1.014 0.000 0.837 254 P CB -0.182 31.149 31.700 -0.614 0.000 0.786 255 T N -0.197 114.125 114.554 -0.387 0.000 2.708 255 T HA -0.132 4.205 4.350 -0.021 0.000 0.266 255 T C 1.686 176.209 174.700 -0.295 0.000 1.037 255 T CA 1.381 63.323 62.100 -0.263 0.000 1.146 255 T CB -0.496 68.263 68.868 -0.182 0.000 0.865 255 T HN 0.236 nan 8.240 nan 0.000 0.435 256 K N 0.446 120.654 120.400 -0.320 0.000 2.097 256 K HA 0.024 4.332 4.320 -0.021 0.000 0.206 256 K C 2.216 178.638 176.600 -0.297 0.000 1.049 256 K CA 1.084 57.211 56.287 -0.267 0.000 0.933 256 K CB -0.294 32.058 32.500 -0.246 0.000 0.717 256 K HN 0.340 nan 8.250 nan 0.000 0.442 257 I N 0.828 121.129 120.570 -0.449 0.000 2.202 257 I HA -0.284 3.873 4.170 -0.021 0.000 0.242 257 I C 2.433 178.297 176.117 -0.420 0.000 1.091 257 I CA 1.301 62.275 61.300 -0.544 0.000 1.368 257 I CB -0.170 37.286 38.000 -0.907 0.000 1.058 257 I HN 0.176 nan 8.210 nan 0.000 0.410 258 M N -0.116 119.246 119.600 -0.395 0.000 2.213 258 M HA -0.233 4.234 4.480 -0.021 0.000 0.263 258 M C 2.244 178.431 176.300 -0.189 0.000 1.062 258 M CA 1.665 56.808 55.300 -0.260 0.000 1.105 258 M CB -0.407 32.038 32.600 -0.259 0.000 1.385 258 M HN 0.214 nan 8.290 nan 0.000 0.417 259 E N 0.339 120.432 120.200 -0.180 0.000 2.072 259 E HA -0.178 4.159 4.350 -0.021 0.000 0.191 259 E C 1.978 178.526 176.600 -0.086 0.000 0.985 259 E CA 1.693 58.019 56.400 -0.125 0.000 0.801 259 E CB 0.095 29.720 29.700 -0.125 0.000 0.750 259 E HN 0.490 nan 8.360 nan 0.000 0.452 260 S N 0.180 115.829 115.700 -0.086 0.000 2.419 260 S HA -0.117 4.341 4.470 -0.021 0.000 0.233 260 S C 1.514 176.134 174.600 0.033 0.000 1.016 260 S CA 0.869 59.060 58.200 -0.016 0.000 0.974 260 S CB -0.098 63.107 63.200 0.010 0.000 0.786 260 S HN 0.213 nan 8.310 nan 0.000 0.492 261 E N 0.854 121.062 120.200 0.012 0.000 2.489 261 E HA 0.195 4.533 4.350 -0.021 0.000 0.193 261 E C 1.424 178.029 176.600 0.009 0.000 1.057 261 E CA 0.561 56.996 56.400 0.059 0.000 0.866 261 E CB -0.170 29.570 29.700 0.067 0.000 0.916 261 E HN 0.746 nan 8.360 nan 0.000 0.500 262 G N 1.441 110.228 108.800 -0.021 0.000 2.159 262 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.256 262 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.256 262 G C 1.045 175.922 174.900 -0.038 0.000 0.977 262 G CA 0.511 45.601 45.100 -0.017 0.000 0.652 262 G HN 0.361 nan 8.290 nan 0.000 0.531 263 I N 0.214 120.721 120.570 -0.106 0.000 2.286 263 I HA -0.031 4.126 4.170 -0.021 0.000 0.245 263 I C 2.785 178.922 176.117 0.034 0.000 1.104 263 I CA 1.163 62.384 61.300 -0.130 0.000 1.397 263 I CB -0.280 37.500 38.000 -0.366 0.000 1.072 263 I HN 0.300 nan 8.210 nan 0.000 0.417 264 I N 0.322 120.875 120.570 -0.028 0.000 2.202 264 I HA -0.118 4.039 4.170 -0.021 0.000 0.242 264 I C 1.605 177.618 176.117 -0.173 0.000 1.091 264 I CA 1.286 62.526 61.300 -0.099 0.000 1.368 264 I CB -0.660 37.261 38.000 -0.130 0.000 1.058 264 I HN 0.261 nan 8.210 nan 0.000 0.410 265 G N -0.987 107.754 108.800 -0.099 0.000 3.212 265 G HA2 0.673 4.621 3.960 -0.021 0.000 0.188 265 G HA3 0.673 4.621 3.960 -0.021 0.000 0.188 265 G C -0.666 174.216 174.900 -0.030 0.000 1.254 265 G CA 0.083 45.132 45.100 -0.085 0.000 0.957 265 G HN 0.420 nan 8.290 nan 0.000 0.596 266 G N 0.000 108.787 108.800 -0.022 0.000 5.446 266 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 266 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 266 G CA 0.000 45.101 45.100 0.001 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925