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 3kcv_1_F DATA FIRST_RESID 29 DATA SEQUENCE KHPLKTFYLA ITAGVFISIA FVFYITATTG TGTMPFGMAK LVGGICFSLG DATA SEQUENCE LILCVVCGAD LFTSTVLIVV AKASGRITWG QLAKNWLNVY FGNLVGALLF DATA SEQUENCE VLLMWLSGEY MTANGQWGLN VLQTADHKVH HTFIEAVCLG ILANLMVCLA DATA SEQUENCE VWMSYSGRSL MDKAFIMVLP VAMFVASGFE HSIANMFMIP MGIVIRDFAS DATA SEQUENCE PEFWTAVGSA PENFSHLTVM NFITDNLIPV TIGNIIGGGL LVGLTYWVIY DATA SEQUENCE LR 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.684 176.600 0.140 0.000 0.988 29 K CA 0.000 56.348 56.287 0.101 0.000 0.838 29 K CB 0.000 32.551 32.500 0.086 0.000 1.064 30 H N -0.562 118.546 119.070 0.065 0.000 3.085 30 H HA 0.329 4.914 4.556 0.048 0.000 0.356 30 H C -2.759 172.614 175.328 0.075 0.000 1.178 30 H CA -1.275 54.813 56.048 0.066 0.000 1.214 30 H CB 2.924 32.734 29.762 0.079 0.000 1.881 30 H HN -0.104 nan 8.280 nan 0.000 0.538 31 P HA -0.138 nan 4.420 nan 0.000 0.218 31 P C 1.479 178.921 177.300 0.235 0.000 1.146 31 P CA 0.741 63.938 63.100 0.162 0.000 0.813 31 P CB 0.464 32.199 31.700 0.058 0.000 0.778 32 L N -0.219 121.256 121.223 0.419 0.000 2.072 32 L HA -0.071 4.299 4.340 0.048 0.000 0.205 32 L C 2.408 179.466 176.870 0.313 0.000 1.079 32 L CA 1.726 56.703 54.840 0.229 0.000 0.752 32 L CB -1.397 40.686 42.059 0.039 0.000 0.906 32 L HN -0.046 nan 8.230 nan 0.000 0.436 33 K N -0.821 119.748 120.400 0.281 0.000 2.026 33 K HA -0.161 4.188 4.320 0.048 0.000 0.208 33 K C 1.963 178.694 176.600 0.217 0.000 1.048 33 K CA 1.890 58.325 56.287 0.246 0.000 0.929 33 K CB -0.129 32.482 32.500 0.185 0.000 0.713 33 K HN 0.217 nan 8.250 nan 0.000 0.439 34 T N 1.148 115.823 114.554 0.202 0.000 2.746 34 T HA -0.137 4.242 4.350 0.048 0.000 0.267 34 T C 1.450 176.258 174.700 0.179 0.000 1.039 34 T CA 1.339 63.544 62.100 0.176 0.000 1.142 34 T CB -0.373 68.601 68.868 0.176 0.000 0.866 34 T HN 0.196 nan 8.240 nan 0.000 0.444 35 F N 1.241 121.183 119.950 -0.014 0.000 2.011 35 F HA -0.185 4.371 4.527 0.048 0.000 0.296 35 F C 2.059 177.762 175.800 -0.162 0.000 1.144 35 F CA 1.307 59.221 58.000 -0.144 0.000 1.185 35 F CB -0.962 37.856 39.000 -0.304 0.000 0.961 35 F HN 0.188 nan 8.300 nan 0.000 0.485 36 Y N 0.021 120.386 120.300 0.109 0.000 2.241 36 Y HA -0.253 4.327 4.550 0.049 0.000 0.286 36 Y C 2.516 178.353 175.900 -0.105 0.000 1.166 36 Y CA 1.351 59.431 58.100 -0.032 0.000 1.203 36 Y CB -0.967 37.503 38.460 0.015 0.000 0.977 36 Y HN 0.133 nan 8.280 nan 0.000 0.529 37 L N -1.220 120.045 121.223 0.070 0.000 2.056 37 L HA -0.227 4.142 4.340 0.048 0.000 0.207 37 L C 2.631 179.440 176.870 -0.103 0.000 1.078 37 L CA 1.066 55.895 54.840 -0.018 0.000 0.749 37 L CB -0.798 41.282 42.059 0.034 0.000 0.901 37 L HN 0.274 nan 8.230 nan 0.000 0.433 38 A N 0.418 123.172 122.820 -0.111 0.000 1.858 38 A HA -0.219 4.130 4.320 0.048 0.000 0.216 38 A C 2.168 179.580 177.584 -0.286 0.000 1.190 38 A CA 1.522 53.459 52.037 -0.166 0.000 0.617 38 A CB -0.690 18.213 19.000 -0.160 0.000 0.827 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 I N -0.290 120.033 120.570 -0.412 0.000 2.194 39 I HA -0.288 3.911 4.170 0.048 0.000 0.246 39 I C 2.608 178.544 176.117 -0.302 0.000 1.093 39 I CA 1.911 62.977 61.300 -0.388 0.000 1.355 39 I CB -0.481 37.286 38.000 -0.388 0.000 1.046 39 I HN 0.295 nan 8.210 nan 0.000 0.413 40 T N 0.532 114.897 114.554 -0.314 0.000 2.720 40 T HA -0.189 4.190 4.350 0.048 0.000 0.268 40 T C 1.996 176.233 174.700 -0.771 0.000 1.037 40 T CA 1.437 63.216 62.100 -0.536 0.000 1.144 40 T CB -0.323 68.225 68.868 -0.534 0.000 0.864 40 T HN 0.512 nan 8.240 nan 0.000 0.444 41 A N 1.372 123.904 122.820 -0.479 0.000 1.902 41 A HA 0.106 4.455 4.320 0.048 0.000 0.217 41 A C 2.650 180.114 177.584 -0.199 0.000 1.181 41 A CA 1.861 53.718 52.037 -0.300 0.000 0.623 41 A CB -1.374 17.557 19.000 -0.115 0.000 0.818 41 A HN 0.512 nan 8.150 nan 0.000 0.443 42 G N -0.565 108.116 108.800 -0.199 0.000 2.442 42 G HA2 -0.123 3.866 3.960 0.048 0.000 0.219 42 G HA3 -0.123 3.866 3.960 0.048 0.000 0.219 42 G C 1.509 176.311 174.900 -0.163 0.000 1.141 42 G CA 1.272 46.291 45.100 -0.133 0.000 0.763 42 G HN 0.319 nan 8.290 nan 0.000 0.554 43 V N 0.692 120.447 119.914 -0.265 0.000 2.261 43 V HA -0.118 4.031 4.120 0.048 0.000 0.246 43 V C 2.556 178.426 176.094 -0.373 0.000 1.047 43 V CA 1.497 63.554 62.300 -0.404 0.000 1.015 43 V CB -0.649 30.966 31.823 -0.347 0.000 0.642 43 V HN 0.277 nan 8.190 nan 0.000 0.446 44 F N -0.752 118.998 119.950 -0.334 0.000 2.161 44 F HA -0.140 4.416 4.527 0.048 0.000 0.300 44 F C 2.181 177.788 175.800 -0.322 0.000 1.089 44 F CA 0.812 58.629 58.000 -0.305 0.000 1.282 44 F CB -1.091 37.793 39.000 -0.193 0.000 1.010 44 F HN 0.128 nan 8.300 nan 0.000 0.485 45 I N -0.335 120.193 120.570 -0.070 0.000 2.315 45 I HA -0.225 3.974 4.170 0.048 0.000 0.248 45 I C 2.434 178.459 176.117 -0.154 0.000 1.117 45 I CA 1.156 62.392 61.300 -0.106 0.000 1.404 45 I CB -0.862 37.162 38.000 0.041 0.000 1.071 45 I HN -0.080 nan 8.210 nan 0.000 0.419 46 S N 0.402 115.944 115.700 -0.263 0.000 2.359 46 S HA -0.162 4.337 4.470 0.048 0.000 0.224 46 S C 2.108 176.450 174.600 -0.430 0.000 1.035 46 S CA 1.635 59.498 58.200 -0.561 0.000 1.018 46 S CB -0.445 62.362 63.200 -0.656 0.000 0.876 46 S HN 0.410 nan 8.310 nan 0.000 0.448 47 I N 1.748 122.036 120.570 -0.469 0.000 2.194 47 I HA -0.297 3.902 4.170 0.048 0.000 0.246 47 I C 2.686 178.763 176.117 -0.067 0.000 1.093 47 I CA 1.136 62.323 61.300 -0.189 0.000 1.355 47 I CB -0.583 37.270 38.000 -0.244 0.000 1.046 47 I HN 0.277 nan 8.210 nan 0.000 0.413 48 A N 0.819 123.512 122.820 -0.212 0.000 1.859 48 A HA -0.268 4.081 4.320 0.048 0.000 0.217 48 A C 2.197 179.827 177.584 0.078 0.000 1.198 48 A CA 1.783 53.604 52.037 -0.360 0.000 0.629 48 A CB -1.057 17.224 19.000 -1.198 0.000 0.830 48 A HN 0.358 nan 8.150 nan 0.000 0.446 49 F N 0.184 120.211 119.950 0.129 0.000 2.234 49 F HA -0.090 4.465 4.527 0.046 0.000 0.299 49 F C 2.495 178.529 175.800 0.391 0.000 1.087 49 F CA 0.784 59.044 58.000 0.434 0.000 1.340 49 F CB -0.575 38.681 39.000 0.427 0.000 1.031 49 F HN 0.022 nan 8.300 nan 0.000 0.500 50 V N -0.596 119.606 119.914 0.480 0.000 2.287 50 V HA -0.317 3.833 4.120 0.048 0.000 0.248 50 V C 2.349 178.765 176.094 0.536 0.000 1.053 50 V CA 1.627 64.234 62.300 0.512 0.000 1.027 50 V CB -0.902 31.209 31.823 0.481 0.000 0.646 50 V HN 0.204 nan 8.190 nan 0.000 0.447 51 F N 0.210 120.328 119.950 0.280 0.000 2.091 51 F HA -0.257 4.299 4.527 0.049 0.000 0.299 51 F C 2.431 178.374 175.800 0.239 0.000 1.103 51 F CA 1.905 60.037 58.000 0.220 0.000 1.228 51 F CB -1.049 38.035 39.000 0.141 0.000 0.984 51 F HN 0.325 nan 8.300 nan 0.000 0.477 52 Y N 0.040 120.557 120.300 0.362 0.000 2.165 52 Y HA -0.227 4.351 4.550 0.048 0.000 0.286 52 Y C 2.196 178.150 175.900 0.089 0.000 1.155 52 Y CA 1.708 59.933 58.100 0.207 0.000 1.164 52 Y CB -0.520 38.187 38.460 0.412 0.000 0.978 52 Y HN -0.005 nan 8.280 nan 0.000 0.513 53 I N -0.080 120.509 120.570 0.032 0.000 2.202 53 I HA -0.245 3.954 4.170 0.048 0.000 0.242 53 I C 2.390 178.313 176.117 -0.324 0.000 1.091 53 I CA 1.820 62.905 61.300 -0.358 0.000 1.368 53 I CB -1.378 36.217 38.000 -0.675 0.000 1.058 53 I HN 0.171 nan 8.210 nan 0.000 0.410 54 T N 0.559 115.154 114.554 0.068 0.000 2.849 54 T HA -0.132 4.247 4.350 0.048 0.000 0.270 54 T C 1.851 176.627 174.700 0.128 0.000 1.066 54 T CA 1.395 63.681 62.100 0.311 0.000 1.130 54 T CB -0.270 68.910 68.868 0.519 0.000 0.864 54 T HN 0.430 nan 8.240 nan 0.000 0.481 55 A N 1.208 124.026 122.820 -0.003 0.000 2.030 55 A HA 0.058 4.407 4.320 0.048 0.000 0.215 55 A C 2.476 179.949 177.584 -0.185 0.000 1.164 55 A CA 1.401 53.379 52.037 -0.099 0.000 0.697 55 A CB -0.506 18.365 19.000 -0.216 0.000 0.827 55 A HN 0.558 nan 8.150 nan 0.000 0.457 56 T N -3.503 110.866 114.554 -0.308 0.000 3.065 56 T HA 0.077 4.456 4.350 0.048 0.000 0.252 56 T C 0.705 175.276 174.700 -0.215 0.000 1.099 56 T CA 0.694 62.598 62.100 -0.327 0.000 1.063 56 T CB -0.657 67.883 68.868 -0.546 0.000 0.948 56 T HN 0.126 nan 8.240 nan 0.000 0.506 57 T N 2.551 116.997 114.554 -0.180 0.000 2.778 57 T HA 0.409 4.788 4.350 0.048 0.000 0.282 57 T C 1.383 176.056 174.700 -0.044 0.000 0.983 57 T CA 1.128 63.171 62.100 -0.095 0.000 1.193 57 T CB -0.204 68.660 68.868 -0.007 0.000 0.938 57 T HN 0.865 nan 8.240 nan 0.000 0.523 58 G N 3.082 111.859 108.800 -0.039 0.000 2.157 58 G HA2 -0.272 3.717 3.960 0.048 0.000 0.239 58 G HA3 -0.272 3.717 3.960 0.048 0.000 0.239 58 G C 0.647 175.528 174.900 -0.032 0.000 0.982 58 G CA 0.256 45.343 45.100 -0.023 0.000 0.650 58 G HN 1.040 nan 8.290 nan 0.000 0.527 59 T N -1.982 112.540 114.554 -0.052 0.000 3.264 59 T HA 0.524 4.904 4.350 0.048 0.000 0.257 59 T C 1.910 176.591 174.700 -0.031 0.000 0.976 59 T CA 0.921 62.990 62.100 -0.051 0.000 0.908 59 T CB 0.656 69.472 68.868 -0.087 0.000 1.082 59 T HN 1.012 nan 8.240 nan 0.000 0.567 60 G N 1.864 110.653 108.800 -0.018 0.000 2.484 60 G HA2 -0.119 3.870 3.960 0.048 0.000 0.218 60 G HA3 -0.119 3.870 3.960 0.048 0.000 0.218 60 G C 1.597 176.499 174.900 0.004 0.000 1.130 60 G CA 1.164 46.263 45.100 -0.001 0.000 0.784 60 G HN 0.676 nan 8.290 nan 0.000 0.543 61 T N -2.192 112.360 114.554 -0.003 0.000 3.054 61 T HA 0.307 4.686 4.350 0.048 0.000 0.259 61 T C 1.278 175.978 174.700 0.001 0.000 1.092 61 T CA -0.049 62.050 62.100 -0.001 0.000 1.121 61 T CB 0.033 68.898 68.868 -0.005 0.000 0.912 61 T HN 0.105 nan 8.240 nan 0.000 0.489 62 M N 2.265 121.863 119.600 -0.003 0.000 2.250 62 M HA 0.356 4.865 4.480 0.048 0.000 0.344 62 M C -2.315 173.995 176.300 0.016 0.000 1.150 62 M CA -2.248 53.049 55.300 -0.005 0.000 1.147 62 M CB 0.722 33.306 32.600 -0.028 0.000 1.498 62 M HN -0.069 nan 8.290 nan 0.000 0.461 63 P HA -0.077 nan 4.420 nan 0.000 0.262 63 P C 0.114 177.460 177.300 0.077 0.000 1.182 63 P CA 0.139 63.271 63.100 0.053 0.000 0.761 63 P CB 0.230 31.950 31.700 0.033 0.000 0.795 64 F N 3.931 123.859 119.950 -0.037 0.000 2.085 64 F HA -0.262 4.296 4.527 0.052 0.000 0.299 64 F C 2.176 177.951 175.800 -0.043 0.000 1.096 64 F CA 2.699 60.673 58.000 -0.042 0.000 1.227 64 F CB -0.989 37.987 39.000 -0.039 0.000 0.983 64 F HN 0.405 nan 8.300 nan 0.000 0.482 65 G N -0.395 108.413 108.800 0.012 0.000 2.418 65 G HA2 -0.283 3.706 3.960 0.048 0.000 0.217 65 G HA3 -0.283 3.706 3.960 0.048 0.000 0.217 65 G C 1.505 176.312 174.900 -0.155 0.000 1.158 65 G CA 1.103 46.141 45.100 -0.103 0.000 0.771 65 G HN 0.337 nan 8.290 nan 0.000 0.545 66 M N 1.024 120.564 119.600 -0.099 0.000 2.200 66 M HA 0.278 4.787 4.480 0.048 0.000 0.265 66 M C 2.796 179.017 176.300 -0.131 0.000 1.066 66 M CA 1.023 56.267 55.300 -0.095 0.000 1.127 66 M CB -0.510 32.056 32.600 -0.056 0.000 1.379 66 M HN 0.269 nan 8.290 nan 0.000 0.420 67 A N -0.771 121.954 122.820 -0.159 0.000 1.873 67 A HA -0.132 4.217 4.320 0.048 0.000 0.215 67 A C 2.163 179.606 177.584 -0.235 0.000 1.186 67 A CA 1.545 53.470 52.037 -0.188 0.000 0.616 67 A CB -0.409 18.486 19.000 -0.174 0.000 0.823 67 A HN 0.275 nan 8.150 nan 0.000 0.442 68 K N -0.545 119.662 120.400 -0.321 0.000 2.097 68 K HA 0.007 4.356 4.320 0.048 0.000 0.205 68 K C 1.757 178.248 176.600 -0.182 0.000 1.050 68 K CA 0.909 57.027 56.287 -0.282 0.000 0.938 68 K CB -0.653 31.506 32.500 -0.568 0.000 0.718 68 K HN 0.413 nan 8.250 nan 0.000 0.442 69 L N 0.224 121.329 121.223 -0.196 0.000 1.943 69 L HA -0.183 4.187 4.340 0.048 0.000 0.215 69 L C 1.851 178.645 176.870 -0.126 0.000 1.074 69 L CA 1.666 56.418 54.840 -0.147 0.000 0.759 69 L CB -0.819 41.166 42.059 -0.123 0.000 0.888 69 L HN -0.029 nan 8.230 nan 0.000 0.433 70 V N 0.558 120.394 119.914 -0.130 0.000 2.370 70 V HA -0.314 3.835 4.120 0.048 0.000 0.252 70 V C 2.606 178.605 176.094 -0.158 0.000 1.068 70 V CA 1.936 64.152 62.300 -0.140 0.000 1.061 70 V CB -1.876 29.866 31.823 -0.135 0.000 0.656 70 V HN 0.718 nan 8.190 nan 0.000 0.455 71 G N -0.104 108.617 108.800 -0.131 0.000 2.421 71 G HA2 -0.160 3.829 3.960 0.048 0.000 0.216 71 G HA3 -0.160 3.829 3.960 0.048 0.000 0.216 71 G C 1.616 176.630 174.900 0.191 0.000 1.171 71 G CA 0.967 46.056 45.100 -0.019 0.000 0.775 71 G HN 0.597 nan 8.290 nan 0.000 0.543 72 G N 1.067 109.895 108.800 0.047 0.000 2.421 72 G HA2 -0.176 3.813 3.960 0.048 0.000 0.216 72 G HA3 -0.176 3.813 3.960 0.048 0.000 0.216 72 G C 1.785 176.665 174.900 -0.034 0.000 1.171 72 G CA 0.856 45.895 45.100 -0.102 0.000 0.775 72 G HN 0.428 nan 8.290 nan 0.000 0.543 73 I N 0.506 121.028 120.570 -0.079 0.000 2.113 73 I HA -0.313 3.886 4.170 0.048 0.000 0.242 73 I C 2.829 178.885 176.117 -0.103 0.000 1.064 73 I CA 1.175 62.417 61.300 -0.097 0.000 1.320 73 I CB -0.401 37.520 38.000 -0.133 0.000 1.028 73 I HN 0.193 nan 8.210 nan 0.000 0.406 74 C N -0.094 119.073 119.300 -0.221 0.000 2.410 74 C HA -0.201 4.288 4.460 0.048 0.000 0.281 74 C C 2.680 177.627 174.990 -0.072 0.000 1.318 74 C CA 0.557 59.265 59.018 -0.518 0.000 1.776 74 C CB -1.307 25.725 27.740 -1.181 0.000 1.942 74 C HN 0.553 nan 8.230 nan 0.000 0.508 75 F N 2.426 122.320 119.950 -0.093 0.000 2.293 75 F HA -0.075 4.483 4.527 0.051 0.000 0.297 75 F C 2.557 178.348 175.800 -0.015 0.000 1.089 75 F CA 1.551 59.535 58.000 -0.027 0.000 1.377 75 F CB -0.333 38.553 39.000 -0.190 0.000 1.051 75 F HN 0.228 nan 8.300 nan 0.000 0.511 76 S N 1.259 117.031 115.700 0.119 0.000 2.462 76 S HA -0.215 4.284 4.470 0.048 0.000 0.243 76 S C 2.183 176.758 174.600 -0.042 0.000 1.003 76 S CA 1.207 59.436 58.200 0.049 0.000 0.970 76 S CB -1.156 62.074 63.200 0.050 0.000 0.762 76 S HN 0.565 nan 8.310 nan 0.000 0.510 77 L N 1.934 123.147 121.223 -0.017 0.000 2.042 77 L HA -0.011 4.358 4.340 0.048 0.000 0.210 77 L C 2.351 179.121 176.870 -0.168 0.000 1.076 77 L CA 2.399 57.221 54.840 -0.030 0.000 0.749 77 L CB -1.982 40.136 42.059 0.099 0.000 0.893 77 L HN 0.489 nan 8.230 nan 0.000 0.432 78 G N 0.487 109.123 108.800 -0.273 0.000 2.442 78 G HA2 -0.255 3.734 3.960 0.048 0.000 0.219 78 G HA3 -0.255 3.734 3.960 0.048 0.000 0.219 78 G C 1.620 176.404 174.900 -0.193 0.000 1.141 78 G CA 0.623 45.538 45.100 -0.309 0.000 0.763 78 G HN 0.326 nan 8.290 nan 0.000 0.554 79 L N 0.683 121.804 121.223 -0.171 0.000 1.976 79 L HA 0.062 4.431 4.340 0.048 0.000 0.209 79 L C 2.959 179.817 176.870 -0.020 0.000 1.071 79 L CA 1.362 56.173 54.840 -0.048 0.000 0.746 79 L CB -1.092 40.971 42.059 0.006 0.000 0.890 79 L HN 0.225 nan 8.230 nan 0.000 0.432 80 I N -0.806 119.744 120.570 -0.034 0.000 2.151 80 I HA -0.375 3.824 4.170 0.048 0.000 0.243 80 I C 2.450 178.522 176.117 -0.075 0.000 1.080 80 I CA 0.936 62.222 61.300 -0.024 0.000 1.339 80 I CB -0.343 37.649 38.000 -0.013 0.000 1.039 80 I HN 0.226 nan 8.210 nan 0.000 0.409 81 L N 0.276 121.381 121.223 -0.197 0.000 1.997 81 L HA -0.321 4.048 4.340 0.048 0.000 0.216 81 L C 2.630 179.395 176.870 -0.176 0.000 1.074 81 L CA 1.930 56.504 54.840 -0.443 0.000 0.763 81 L CB -0.808 40.708 42.059 -0.905 0.000 0.890 81 L HN 0.367 nan 8.230 nan 0.000 0.434 82 C N -2.189 117.186 119.300 0.125 0.000 2.413 82 C HA -0.162 4.327 4.460 0.048 0.000 0.276 82 C C 2.744 177.847 174.990 0.188 0.000 1.236 82 C CA 0.988 60.209 59.018 0.338 0.000 1.735 82 C CB -0.703 27.169 27.740 0.221 0.000 2.031 82 C HN 0.459 nan 8.230 nan 0.000 0.474 83 V N 0.291 120.271 119.914 0.110 0.000 2.229 83 V HA -0.183 3.966 4.120 0.048 0.000 0.243 83 V C 2.387 178.533 176.094 0.087 0.000 1.042 83 V CA 2.264 64.622 62.300 0.098 0.000 1.000 83 V CB -0.712 31.159 31.823 0.080 0.000 0.637 83 V HN 0.427 nan 8.190 nan 0.000 0.446 84 V N -0.817 119.130 119.914 0.055 0.000 2.332 84 V HA -0.311 3.838 4.120 0.048 0.000 0.248 84 V C 2.302 178.432 176.094 0.060 0.000 1.055 84 V CA 2.296 64.618 62.300 0.038 0.000 1.038 84 V CB -0.856 30.969 31.823 0.003 0.000 0.651 84 V HN 0.679 nan 8.190 nan 0.000 0.450 85 C N 0.450 119.810 119.300 0.099 0.000 2.576 85 C HA 0.425 4.914 4.460 0.048 0.000 0.267 85 C C 1.982 177.066 174.990 0.156 0.000 1.364 85 C CA 0.192 59.302 59.018 0.154 0.000 1.723 85 C CB -1.214 26.693 27.740 0.278 0.000 1.778 85 C HN 0.897 nan 8.230 nan 0.000 0.572 86 G N 0.732 109.616 108.800 0.139 0.000 2.160 86 G HA2 -0.071 3.918 3.960 0.048 0.000 0.251 86 G HA3 -0.071 3.918 3.960 0.048 0.000 0.251 86 G C 0.170 175.130 174.900 0.100 0.000 1.008 86 G CA 0.287 45.455 45.100 0.112 0.000 0.724 86 G HN 0.922 nan 8.290 nan 0.000 0.514 87 A N -0.497 122.390 122.820 0.113 0.000 2.366 87 A HA 0.547 4.896 4.320 0.048 0.000 0.249 87 A C 0.267 177.879 177.584 0.047 0.000 1.084 87 A CA 0.583 52.634 52.037 0.023 0.000 0.794 87 A CB 0.505 19.442 19.000 -0.105 0.000 1.034 87 A HN 0.471 nan 8.150 nan 0.000 0.491 88 D N 0.540 120.952 120.400 0.021 0.000 2.392 88 D HA 0.448 5.117 4.640 0.048 0.000 0.228 88 D C -1.298 175.042 176.300 0.066 0.000 1.074 88 D CA -0.103 53.936 54.000 0.065 0.000 0.838 88 D CB 0.872 41.726 40.800 0.089 0.000 1.067 88 D HN 0.287 nan 8.370 nan 0.000 0.511 89 L N 6.067 127.348 121.223 0.096 0.000 2.294 89 L HA 0.456 4.825 4.340 0.048 0.000 0.283 89 L C -0.695 176.277 176.870 0.170 0.000 1.015 89 L CA -0.864 54.055 54.840 0.131 0.000 0.831 89 L CB 0.583 42.718 42.059 0.126 0.000 1.217 89 L HN 0.355 nan 8.230 nan 0.000 0.420 90 F N 5.928 125.901 119.950 0.039 0.000 2.293 90 F HA -0.113 4.442 4.527 0.047 0.000 0.433 90 F C 1.608 177.319 175.800 -0.148 0.000 0.900 90 F CA 1.736 59.707 58.000 -0.047 0.000 1.106 90 F CB 0.191 39.211 39.000 0.033 0.000 0.859 90 F HN 1.020 nan 8.300 nan 0.000 0.525 91 T N 0.045 114.019 114.554 -0.967 0.000 10.222 91 T HA -0.400 3.979 4.350 0.048 0.000 0.382 91 T C 1.498 176.073 174.700 -0.207 0.000 1.698 91 T CA 1.876 63.497 62.100 -0.798 0.000 2.662 91 T CB -2.426 65.712 68.868 -1.217 0.000 2.712 91 T HN 1.515 nan 8.240 nan 0.000 1.066 92 S N 1.869 117.518 115.700 -0.085 0.000 2.400 92 S HA -0.116 4.383 4.470 0.048 0.000 0.232 92 S C 1.988 176.616 174.600 0.047 0.000 1.025 92 S CA 1.823 60.027 58.200 0.007 0.000 0.993 92 S CB -1.215 62.016 63.200 0.052 0.000 0.808 92 S HN 1.280 nan 8.310 nan 0.000 0.478 93 T N -0.843 113.755 114.554 0.072 0.000 3.129 93 T HA 0.265 4.644 4.350 0.048 0.000 0.251 93 T C 1.522 176.266 174.700 0.074 0.000 1.117 93 T CA 0.384 62.540 62.100 0.093 0.000 1.034 93 T CB -0.304 68.629 68.868 0.108 0.000 0.968 93 T HN 0.175 nan 8.240 nan 0.000 0.526 94 V N 1.857 121.819 119.914 0.081 0.000 2.277 94 V HA -0.238 3.911 4.120 0.048 0.000 0.255 94 V C 2.369 178.434 176.094 -0.047 0.000 1.074 94 V CA 2.013 64.357 62.300 0.073 0.000 1.058 94 V CB -0.512 31.389 31.823 0.129 0.000 0.656 94 V HN 0.608 nan 8.190 nan 0.000 0.449 95 L N -1.093 120.061 121.223 -0.115 0.000 2.179 95 L HA -0.091 4.278 4.340 0.048 0.000 0.208 95 L C 2.368 179.065 176.870 -0.288 0.000 1.096 95 L CA 0.750 55.381 54.840 -0.347 0.000 0.779 95 L CB -0.484 41.191 42.059 -0.641 0.000 0.922 95 L HN 0.299 nan 8.230 nan 0.000 0.443 96 I N -0.217 120.335 120.570 -0.030 0.000 2.127 96 I HA -0.260 3.940 4.170 0.048 0.000 0.241 96 I C 2.648 178.701 176.117 -0.108 0.000 1.075 96 I CA 1.398 62.660 61.300 -0.064 0.000 1.334 96 I CB -0.979 37.020 38.000 -0.003 0.000 1.040 96 I HN 0.061 nan 8.210 nan 0.000 0.405 97 V N 0.797 120.677 119.914 -0.056 0.000 2.250 97 V HA -0.288 3.861 4.120 0.048 0.000 0.250 97 V C 2.712 178.752 176.094 -0.090 0.000 1.060 97 V CA 1.744 64.013 62.300 -0.052 0.000 1.030 97 V CB -0.745 31.059 31.823 -0.033 0.000 0.643 97 V HN 0.209 nan 8.190 nan 0.000 0.445 98 V N -0.049 119.783 119.914 -0.137 0.000 2.343 98 V HA -0.280 3.869 4.120 0.048 0.000 0.247 98 V C 2.680 178.701 176.094 -0.122 0.000 1.051 98 V CA 2.063 64.267 62.300 -0.160 0.000 1.036 98 V CB -1.069 30.622 31.823 -0.221 0.000 0.654 98 V HN 0.587 nan 8.190 nan 0.000 0.451 99 A N -0.218 122.529 122.820 -0.121 0.000 1.883 99 A HA -0.267 4.082 4.320 0.048 0.000 0.217 99 A C 2.243 179.836 177.584 0.015 0.000 1.186 99 A CA 2.094 54.132 52.037 0.001 0.000 0.624 99 A CB -0.465 18.616 19.000 0.135 0.000 0.822 99 A HN 0.562 nan 8.150 nan 0.000 0.444 100 K N -0.397 119.992 120.400 -0.019 0.000 2.283 100 K HA 0.060 4.409 4.320 0.048 0.000 0.202 100 K C 1.676 178.283 176.600 0.011 0.000 1.048 100 K CA 0.814 57.117 56.287 0.026 0.000 0.948 100 K CB -0.191 32.329 32.500 0.032 0.000 0.742 100 K HN 0.434 nan 8.250 nan 0.000 0.458 101 A N 0.756 123.563 122.820 -0.022 0.000 2.278 101 A HA 0.070 4.419 4.320 0.048 0.000 0.212 101 A C 0.540 178.107 177.584 -0.030 0.000 1.213 101 A CA -0.017 51.998 52.037 -0.036 0.000 0.840 101 A CB -0.059 18.899 19.000 -0.071 0.000 0.866 101 A HN 0.122 nan 8.150 nan 0.000 0.489 102 S N -1.737 113.959 115.700 -0.007 0.000 3.491 102 S HA -0.179 4.320 4.470 0.048 0.000 0.371 102 S C 1.588 176.177 174.600 -0.019 0.000 0.980 102 S CA 1.229 59.433 58.200 0.006 0.000 1.204 102 S CB -1.614 61.595 63.200 0.016 0.000 0.915 102 S HN 2.310 nan 8.310 nan 0.000 0.482 103 G N 0.607 109.379 108.800 -0.048 0.000 2.900 103 G HA2 -0.359 3.630 3.960 0.048 0.000 0.223 103 G HA3 -0.359 3.630 3.960 0.048 0.000 0.223 103 G C 0.030 174.863 174.900 -0.113 0.000 1.293 103 G CA 0.204 45.259 45.100 -0.075 0.000 0.792 103 G HN 0.690 nan 8.290 nan 0.000 0.527 104 R N 0.993 121.440 120.500 -0.088 0.000 2.540 104 R HA 0.557 4.926 4.340 0.048 0.000 0.317 104 R C -0.035 176.185 176.300 -0.134 0.000 1.233 104 R CA 0.882 56.918 56.100 -0.107 0.000 1.003 104 R CB -0.355 29.903 30.300 -0.070 0.000 1.034 104 R HN 0.549 nan 8.270 nan 0.000 0.483 105 I N 0.809 121.261 120.570 -0.196 0.000 2.750 105 I HA 0.038 4.237 4.170 0.048 0.000 0.284 105 I C -0.723 175.209 176.117 -0.308 0.000 1.498 105 I CA -0.247 60.926 61.300 -0.211 0.000 1.078 105 I CB 2.007 39.896 38.000 -0.185 0.000 1.423 105 I HN 0.387 nan 8.210 nan 0.000 0.423 106 T N 5.724 120.115 114.554 -0.272 0.000 2.816 106 T HA 0.178 4.557 4.350 0.048 0.000 0.282 106 T C 0.885 175.435 174.700 -0.250 0.000 0.993 106 T CA -0.067 61.844 62.100 -0.314 0.000 0.994 106 T CB 0.748 69.490 68.868 -0.210 0.000 1.025 106 T HN 0.647 nan 8.240 nan 0.000 0.529 107 W N 1.988 123.122 121.300 -0.277 0.000 2.335 107 W HA -0.027 4.663 4.660 0.050 0.000 0.311 107 W C 2.487 178.829 176.519 -0.295 0.000 1.213 107 W CA 1.595 58.773 57.345 -0.277 0.000 1.274 107 W CB -1.272 28.047 29.460 -0.234 0.000 1.148 107 W HN 0.955 nan 8.180 nan 0.000 0.498 108 G N -0.086 108.709 108.800 -0.008 0.000 2.442 108 G HA2 -0.284 3.705 3.960 0.048 0.000 0.219 108 G HA3 -0.284 3.705 3.960 0.048 0.000 0.219 108 G C 1.446 176.257 174.900 -0.147 0.000 1.141 108 G CA 0.943 45.989 45.100 -0.091 0.000 0.763 108 G HN 0.325 nan 8.290 nan 0.000 0.554 109 Q N -0.292 119.422 119.800 -0.143 0.000 2.050 109 Q HA -0.001 4.368 4.340 0.048 0.000 0.202 109 Q C 2.660 178.530 176.000 -0.216 0.000 0.980 109 Q CA 1.016 56.726 55.803 -0.155 0.000 0.840 109 Q CB -0.293 28.360 28.738 -0.142 0.000 0.898 109 Q HN 0.434 nan 8.270 nan 0.000 0.424 110 L N 0.138 121.205 121.223 -0.260 0.000 1.990 110 L HA -0.211 4.158 4.340 0.048 0.000 0.213 110 L C 2.170 178.621 176.870 -0.699 0.000 1.072 110 L CA 1.339 55.962 54.840 -0.362 0.000 0.755 110 L CB -0.415 41.464 42.059 -0.300 0.000 0.889 110 L HN 0.200 nan 8.230 nan 0.000 0.432 111 A N -0.277 122.039 122.820 -0.841 0.000 2.278 111 A HA -0.038 4.311 4.320 0.048 0.000 0.212 111 A C 2.044 179.302 177.584 -0.544 0.000 1.213 111 A CA 0.383 51.662 52.037 -1.264 0.000 0.840 111 A CB -0.453 17.978 19.000 -0.950 0.000 0.866 111 A HN 0.492 nan 8.150 nan 0.000 0.489 112 K N -0.035 120.171 120.400 -0.324 0.000 1.991 112 K HA -0.170 4.179 4.320 0.048 0.000 0.212 112 K C 1.352 177.952 176.600 -0.001 0.000 1.049 112 K CA 1.769 57.984 56.287 -0.120 0.000 0.932 112 K CB -0.422 32.025 32.500 -0.088 0.000 0.717 112 K HN 0.424 nan 8.250 nan 0.000 0.441 113 N N -0.841 117.886 118.700 0.044 0.000 2.322 113 N HA -0.001 4.768 4.740 0.048 0.000 0.194 113 N C 0.745 176.469 175.510 0.358 0.000 1.126 113 N CA -0.327 52.828 53.050 0.174 0.000 0.845 113 N CB 0.117 38.698 38.487 0.156 0.000 0.976 113 N HN 0.269 nan 8.380 nan 0.000 0.475 114 W N 1.237 122.635 121.300 0.164 0.000 2.302 114 W HA -0.223 4.467 4.660 0.050 0.000 0.320 114 W C 2.084 178.801 176.519 0.330 0.000 1.241 114 W CA 0.625 58.140 57.345 0.283 0.000 1.264 114 W CB -1.004 28.608 29.460 0.254 0.000 1.154 114 W HN 0.186 nan 8.180 nan 0.000 0.483 115 L N 0.898 122.384 121.223 0.437 0.000 2.046 115 L HA -0.198 4.171 4.340 0.048 0.000 0.208 115 L C 1.917 179.000 176.870 0.355 0.000 1.077 115 L CA 2.370 57.386 54.840 0.292 0.000 0.747 115 L CB -1.495 40.669 42.059 0.175 0.000 0.896 115 L HN -0.054 nan 8.230 nan 0.000 0.432 116 N N -1.203 117.702 118.700 0.341 0.000 2.142 116 N HA -0.147 4.622 4.740 0.048 0.000 0.186 116 N C 1.776 177.531 175.510 0.409 0.000 1.023 116 N CA 1.429 54.717 53.050 0.395 0.000 0.852 116 N CB -0.070 38.602 38.487 0.308 0.000 0.998 116 N HN 0.225 nan 8.380 nan 0.000 0.424 117 V N 0.104 120.233 119.914 0.358 0.000 2.255 117 V HA -0.277 3.872 4.120 0.048 0.000 0.247 117 V C 1.843 178.072 176.094 0.225 0.000 1.051 117 V CA 1.858 64.328 62.300 0.283 0.000 1.018 117 V CB -0.933 31.111 31.823 0.369 0.000 0.641 117 V HN 0.368 nan 8.190 nan 0.000 0.445 118 Y N 0.133 120.513 120.300 0.133 0.000 2.081 118 Y HA -0.336 4.243 4.550 0.047 0.000 0.280 118 Y C 2.329 178.232 175.900 0.004 0.000 1.163 118 Y CA 2.326 60.380 58.100 -0.076 0.000 1.135 118 Y CB -0.556 37.733 38.460 -0.285 0.000 0.970 118 Y HN 0.287 nan 8.280 nan 0.000 0.498 119 F N 0.308 120.325 119.950 0.113 0.000 2.186 119 F HA 0.016 4.571 4.527 0.048 0.000 0.299 119 F C 2.280 178.041 175.800 -0.066 0.000 1.090 119 F CA 1.526 59.565 58.000 0.065 0.000 1.307 119 F CB -1.041 38.088 39.000 0.215 0.000 1.019 119 F HN 0.023 nan 8.300 nan 0.000 0.489 120 G N 0.442 109.011 108.800 -0.385 0.000 2.476 120 G HA2 -0.363 3.626 3.960 0.048 0.000 0.218 120 G HA3 -0.363 3.626 3.960 0.048 0.000 0.218 120 G C 1.564 176.053 174.900 -0.685 0.000 1.164 120 G CA 1.146 45.585 45.100 -1.101 0.000 0.768 120 G HN 0.514 nan 8.290 nan 0.000 0.560 121 N N -0.085 118.387 118.700 -0.380 0.000 2.094 121 N HA -0.148 4.621 4.740 0.048 0.000 0.191 121 N C 2.114 177.464 175.510 -0.267 0.000 1.023 121 N CA 1.130 54.012 53.050 -0.279 0.000 0.857 121 N CB -0.173 38.187 38.487 -0.212 0.000 1.013 121 N HN 0.272 nan 8.380 nan 0.000 0.426 122 L N 1.172 122.216 121.223 -0.298 0.000 2.046 122 L HA -0.106 4.263 4.340 0.048 0.000 0.208 122 L C 2.003 178.782 176.870 -0.152 0.000 1.077 122 L CA 1.274 56.005 54.840 -0.182 0.000 0.747 122 L CB -0.411 41.583 42.059 -0.108 0.000 0.896 122 L HN -0.053 nan 8.230 nan 0.000 0.432 123 V N 0.397 120.119 119.914 -0.319 0.000 2.287 123 V HA -0.265 3.884 4.120 0.048 0.000 0.248 123 V C 2.660 178.657 176.094 -0.162 0.000 1.053 123 V CA 1.885 64.019 62.300 -0.277 0.000 1.027 123 V CB -1.883 29.649 31.823 -0.485 0.000 0.646 123 V HN 0.650 nan 8.190 nan 0.000 0.447 124 G N -0.347 108.324 108.800 -0.215 0.000 2.491 124 G HA2 -0.261 3.728 3.960 0.048 0.000 0.218 124 G HA3 -0.261 3.728 3.960 0.048 0.000 0.218 124 G C 1.788 176.699 174.900 0.018 0.000 1.180 124 G CA 1.351 46.379 45.100 -0.120 0.000 0.774 124 G HN 0.635 nan 8.290 nan 0.000 0.562 125 A N 0.733 123.578 122.820 0.042 0.000 1.851 125 A HA 0.010 4.359 4.320 0.048 0.000 0.216 125 A C 2.497 180.263 177.584 0.304 0.000 1.195 125 A CA 1.613 53.778 52.037 0.214 0.000 0.622 125 A CB -0.620 18.497 19.000 0.195 0.000 0.831 125 A HN 0.360 nan 8.150 nan 0.000 0.444 126 L N -0.819 120.498 121.223 0.158 0.000 2.042 126 L HA -0.227 4.142 4.340 0.048 0.000 0.210 126 L C 2.625 179.580 176.870 0.141 0.000 1.076 126 L CA 1.269 56.180 54.840 0.118 0.000 0.749 126 L CB -0.733 41.365 42.059 0.065 0.000 0.893 126 L HN 0.363 nan 8.230 nan 0.000 0.432 127 L N -1.429 119.877 121.223 0.138 0.000 2.079 127 L HA -0.259 4.110 4.340 0.048 0.000 0.210 127 L C 2.502 179.522 176.870 0.250 0.000 1.081 127 L CA 1.352 56.282 54.840 0.150 0.000 0.752 127 L CB -0.439 41.692 42.059 0.120 0.000 0.896 127 L HN 0.130 nan 8.230 nan 0.000 0.433 128 F N -0.619 119.426 119.950 0.158 0.000 2.259 128 F HA -0.124 4.431 4.527 0.048 0.000 0.298 128 F C 2.232 178.265 175.800 0.389 0.000 1.088 128 F CA 0.876 59.013 58.000 0.228 0.000 1.358 128 F CB -0.263 38.837 39.000 0.167 0.000 1.040 128 F HN -0.248 nan 8.300 nan 0.000 0.505 129 V N 0.073 120.269 119.914 0.470 0.000 2.282 129 V HA -0.314 3.835 4.120 0.048 0.000 0.249 129 V C 2.393 178.536 176.094 0.081 0.000 1.057 129 V CA 1.725 64.120 62.300 0.157 0.000 1.032 129 V CB -0.924 30.851 31.823 -0.079 0.000 0.645 129 V HN 0.306 nan 8.190 nan 0.000 0.447 130 L N -0.291 120.972 121.223 0.067 0.000 2.017 130 L HA -0.116 4.253 4.340 0.048 0.000 0.208 130 L C 2.223 179.112 176.870 0.032 0.000 1.073 130 L CA 2.004 56.873 54.840 0.048 0.000 0.745 130 L CB -1.040 41.038 42.059 0.032 0.000 0.894 130 L HN 0.338 nan 8.230 nan 0.000 0.432 131 L N -0.996 120.206 121.223 -0.036 0.000 2.046 131 L HA -0.185 4.184 4.340 0.048 0.000 0.208 131 L C 2.277 179.035 176.870 -0.188 0.000 1.077 131 L CA 1.837 56.598 54.840 -0.131 0.000 0.747 131 L CB -0.502 41.432 42.059 -0.208 0.000 0.896 131 L HN 0.240 nan 8.230 nan 0.000 0.432 132 M N -1.840 117.631 119.600 -0.214 0.000 2.319 132 M HA -0.213 4.296 4.480 0.048 0.000 0.265 132 M C 2.149 178.433 176.300 -0.027 0.000 1.068 132 M CA 1.203 56.419 55.300 -0.140 0.000 1.118 132 M CB -1.342 31.259 32.600 0.003 0.000 1.395 132 M HN 0.599 nan 8.290 nan 0.000 0.435 133 W N 1.316 122.508 121.300 -0.181 0.000 2.381 133 W HA -0.151 4.538 4.660 0.049 0.000 0.301 133 W C 1.703 178.089 176.519 -0.221 0.000 1.205 133 W CA 0.920 58.128 57.345 -0.228 0.000 1.285 133 W CB -0.093 29.219 29.460 -0.246 0.000 1.133 133 W HN 0.136 nan 8.180 nan 0.000 0.521 134 L N 1.329 122.459 121.223 -0.156 0.000 2.131 134 L HA -0.243 4.126 4.340 0.048 0.000 0.210 134 L C 2.775 179.480 176.870 -0.274 0.000 1.092 134 L CA 1.662 56.356 54.840 -0.243 0.000 0.759 134 L CB -1.384 40.602 42.059 -0.121 0.000 0.903 134 L HN -0.007 nan 8.230 nan 0.000 0.435 135 S N 0.216 115.773 115.700 -0.238 0.000 2.419 135 S HA -0.105 4.394 4.470 0.048 0.000 0.235 135 S C 1.609 176.045 174.600 -0.273 0.000 1.019 135 S CA 0.731 58.793 58.200 -0.229 0.000 0.982 135 S CB -0.634 62.435 63.200 -0.218 0.000 0.789 135 S HN 0.601 nan 8.310 nan 0.000 0.490 136 G N 0.939 109.518 108.800 -0.369 0.000 2.212 136 G HA2 -0.269 3.720 3.960 0.048 0.000 0.255 136 G HA3 -0.269 3.720 3.960 0.048 0.000 0.255 136 G C 0.244 175.001 174.900 -0.238 0.000 1.062 136 G CA 0.503 45.389 45.100 -0.357 0.000 0.815 136 G HN 0.589 nan 8.290 nan 0.000 0.497 137 E N -0.475 119.529 120.200 -0.326 0.000 2.299 137 E HA 0.018 4.397 4.350 0.048 0.000 0.193 137 E C 2.049 178.354 176.600 -0.491 0.000 0.998 137 E CA 1.315 57.387 56.400 -0.547 0.000 0.851 137 E CB -0.247 28.937 29.700 -0.859 0.000 0.795 137 E HN 0.917 nan 8.360 nan 0.000 0.492 138 Y N -0.496 119.596 120.300 -0.346 0.000 2.403 138 Y HA -0.018 4.561 4.550 0.048 0.000 0.291 138 Y C 1.382 177.372 175.900 0.151 0.000 1.143 138 Y CA 0.850 58.972 58.100 0.037 0.000 1.257 138 Y CB -0.445 38.019 38.460 0.007 0.000 0.984 138 Y HN 0.029 nan 8.280 nan 0.000 0.550 139 M N 0.637 120.130 119.600 -0.177 0.000 2.618 139 M HA 0.062 4.571 4.480 0.048 0.000 0.240 139 M C 0.365 176.616 176.300 -0.082 0.000 1.123 139 M CA 0.345 55.512 55.300 -0.223 0.000 1.060 139 M CB -1.053 31.438 32.600 -0.182 0.000 1.535 139 M HN 0.118 nan 8.290 nan 0.000 0.507 140 T N 1.509 116.020 114.554 -0.072 0.000 2.946 140 T HA 0.202 4.581 4.350 0.048 0.000 0.311 140 T C 0.927 175.676 174.700 0.082 0.000 1.063 140 T CA 0.999 63.075 62.100 -0.039 0.000 1.139 140 T CB 0.442 69.200 68.868 -0.185 0.000 0.994 140 T HN 0.526 nan 8.240 nan 0.000 0.547 141 A N 4.382 127.234 122.820 0.053 0.000 2.860 141 A HA -0.243 4.106 4.320 0.048 0.000 0.267 141 A C 0.963 178.558 177.584 0.018 0.000 1.421 141 A CA 1.271 53.342 52.037 0.058 0.000 0.831 141 A CB -2.490 16.579 19.000 0.114 0.000 1.041 141 A HN 1.250 nan 8.150 nan 0.000 0.623 142 N N -3.071 115.620 118.700 -0.015 0.000 2.816 142 N HA -0.128 4.641 4.740 0.048 0.000 0.247 142 N C 1.068 176.515 175.510 -0.105 0.000 1.100 142 N CA 1.508 54.523 53.050 -0.057 0.000 0.687 142 N CB -1.216 37.239 38.487 -0.053 0.000 1.003 142 N HN 2.560 nan 8.380 nan 0.000 0.554 143 G N -0.673 108.082 108.800 -0.075 0.000 2.179 143 G HA2 -0.360 3.629 3.960 0.048 0.000 0.260 143 G HA3 -0.360 3.629 3.960 0.048 0.000 0.260 143 G C 0.701 175.618 174.900 0.029 0.000 0.977 143 G CA 0.685 45.736 45.100 -0.081 0.000 0.641 143 G HN 0.483 nan 8.290 nan 0.000 0.533 144 Q N -0.962 118.863 119.800 0.041 0.000 2.124 144 Q HA -0.058 4.311 4.340 0.048 0.000 0.202 144 Q C 2.025 178.119 176.000 0.156 0.000 0.977 144 Q CA 1.959 57.798 55.803 0.061 0.000 0.850 144 Q CB -0.332 28.431 28.738 0.041 0.000 0.901 144 Q HN 0.849 nan 8.270 nan 0.000 0.429 145 W N 0.681 122.001 121.300 0.034 0.000 2.354 145 W HA -0.163 4.528 4.660 0.051 0.000 0.315 145 W C 2.196 178.784 176.519 0.116 0.000 1.206 145 W CA 2.106 59.490 57.345 0.065 0.000 1.290 145 W CB -0.632 28.868 29.460 0.067 0.000 1.152 145 W HN 0.223 nan 8.180 nan 0.000 0.489 146 G N 0.622 109.860 108.800 0.730 0.000 2.440 146 G HA2 -0.335 3.654 3.960 0.048 0.000 0.218 146 G HA3 -0.335 3.654 3.960 0.048 0.000 0.218 146 G C 1.349 176.490 174.900 0.403 0.000 1.154 146 G CA 1.187 46.673 45.100 0.643 0.000 0.767 146 G HN 0.345 nan 8.290 nan 0.000 0.552 147 L N 1.267 122.728 121.223 0.396 0.000 2.042 147 L HA -0.087 4.282 4.340 0.048 0.000 0.210 147 L C 2.276 179.195 176.870 0.080 0.000 1.076 147 L CA 2.362 57.343 54.840 0.236 0.000 0.749 147 L CB -0.761 41.358 42.059 0.101 0.000 0.893 147 L HN 0.199 nan 8.230 nan 0.000 0.432 148 N N -0.164 118.537 118.700 0.002 0.000 2.061 148 N HA -0.204 4.565 4.740 0.048 0.000 0.193 148 N C 1.840 177.253 175.510 -0.161 0.000 1.030 148 N CA 2.039 55.019 53.050 -0.117 0.000 0.856 148 N CB -0.472 37.864 38.487 -0.252 0.000 1.023 148 N HN 0.318 nan 8.380 nan 0.000 0.424 149 V N 1.464 121.260 119.914 -0.197 0.000 2.255 149 V HA -0.242 3.907 4.120 0.048 0.000 0.247 149 V C 2.537 178.523 176.094 -0.179 0.000 1.051 149 V CA 1.545 63.721 62.300 -0.206 0.000 1.018 149 V CB -0.566 31.190 31.823 -0.112 0.000 0.641 149 V HN 0.293 nan 8.190 nan 0.000 0.445 150 L N -0.478 120.648 121.223 -0.162 0.000 2.012 150 L HA -0.275 4.094 4.340 0.048 0.000 0.210 150 L C 2.724 179.365 176.870 -0.383 0.000 1.073 150 L CA 1.893 56.509 54.840 -0.373 0.000 0.748 150 L CB -0.700 41.054 42.059 -0.507 0.000 0.891 150 L HN 0.418 nan 8.230 nan 0.000 0.431 151 Q N -0.859 118.848 119.800 -0.156 0.000 2.079 151 Q HA -0.146 4.223 4.340 0.048 0.000 0.200 151 Q C 2.180 178.191 176.000 0.018 0.000 0.974 151 Q CA 1.899 57.703 55.803 0.002 0.000 0.840 151 Q CB -0.418 28.364 28.738 0.074 0.000 0.898 151 Q HN 0.508 nan 8.270 nan 0.000 0.430 152 T N 1.426 115.963 114.554 -0.029 0.000 2.708 152 T HA -0.154 4.225 4.350 0.048 0.000 0.266 152 T C 2.062 176.768 174.700 0.011 0.000 1.037 152 T CA 1.313 63.418 62.100 0.009 0.000 1.146 152 T CB -0.390 68.442 68.868 -0.060 0.000 0.865 152 T HN 0.407 nan 8.240 nan 0.000 0.435 153 A N 1.762 124.524 122.820 -0.096 0.000 1.865 153 A HA -0.188 4.161 4.320 0.048 0.000 0.217 153 A C 2.123 179.688 177.584 -0.032 0.000 1.191 153 A CA 2.220 54.188 52.037 -0.113 0.000 0.623 153 A CB -1.077 17.800 19.000 -0.205 0.000 0.826 153 A HN 0.527 nan 8.150 nan 0.000 0.444 154 D N -1.576 118.813 120.400 -0.018 0.000 2.104 154 D HA -0.255 4.414 4.640 0.048 0.000 0.194 154 D C 1.785 178.209 176.300 0.206 0.000 0.994 154 D CA 1.774 55.840 54.000 0.111 0.000 0.830 154 D CB -0.288 40.639 40.800 0.211 0.000 0.959 154 D HN 0.630 nan 8.370 nan 0.000 0.452 155 H N 0.556 119.683 119.070 0.094 0.000 2.362 155 H HA -0.144 4.440 4.556 0.046 0.000 0.294 155 H C 1.698 177.008 175.328 -0.030 0.000 1.113 155 H CA 2.124 58.208 56.048 0.060 0.000 1.253 155 H CB 0.019 29.807 29.762 0.044 0.000 1.363 155 H HN 0.136 nan 8.280 nan 0.000 0.494 156 K N -0.305 120.010 120.400 -0.141 0.000 2.155 156 K HA -0.024 4.325 4.320 0.048 0.000 0.203 156 K C 1.996 178.552 176.600 -0.073 0.000 1.052 156 K CA 1.219 57.421 56.287 -0.142 0.000 0.948 156 K CB 0.191 32.743 32.500 0.086 0.000 0.728 156 K HN 0.388 nan 8.250 nan 0.000 0.448 157 V N -1.705 118.170 119.914 -0.066 0.000 3.573 157 V HA -0.008 4.141 4.120 0.048 0.000 0.270 157 V C 0.468 176.432 176.094 -0.217 0.000 1.221 157 V CA 0.855 63.115 62.300 -0.068 0.000 1.163 157 V CB -0.793 31.001 31.823 -0.048 0.000 0.847 157 V HN 0.200 nan 8.190 nan 0.000 0.468 158 H N -0.243 118.725 119.070 -0.170 0.000 2.524 158 H HA 0.412 4.992 4.556 0.041 0.000 0.299 158 H C 0.356 175.542 175.328 -0.236 0.000 1.074 158 H CA -0.306 55.627 56.048 -0.192 0.000 1.115 158 H CB -0.075 29.569 29.762 -0.198 0.000 1.522 158 H HN 0.491 nan 8.280 nan 0.000 0.543 159 H N -0.083 118.997 119.070 0.017 0.000 2.499 159 H HA 0.199 4.777 4.556 0.035 0.000 0.352 159 H C 0.844 176.198 175.328 0.042 0.000 1.237 159 H CA -0.032 56.023 56.048 0.011 0.000 1.343 159 H CB 1.206 30.952 29.762 -0.027 0.000 1.578 159 H HN 0.305 nan 8.280 nan 0.000 0.577 160 T N -2.264 112.417 114.554 0.212 0.000 2.849 160 T HA 0.136 4.515 4.350 0.048 0.000 0.276 160 T C 1.376 176.166 174.700 0.149 0.000 0.971 160 T CA -0.678 61.524 62.100 0.170 0.000 0.949 160 T CB 0.756 69.714 68.868 0.151 0.000 1.093 160 T HN 0.395 nan 8.240 nan 0.000 0.545 161 F N 0.116 120.100 119.950 0.056 0.000 2.075 161 F HA 0.049 4.597 4.527 0.035 0.000 0.297 161 F C 2.253 178.063 175.800 0.018 0.000 1.113 161 F CA 1.321 59.341 58.000 0.034 0.000 1.218 161 F CB -0.365 38.648 39.000 0.022 0.000 0.984 161 F HN 0.474 nan 8.300 nan 0.000 0.472 162 I N 0.040 120.757 120.570 0.244 0.000 2.127 162 I HA -0.325 3.874 4.170 0.048 0.000 0.241 162 I C 2.229 178.361 176.117 0.025 0.000 1.075 162 I CA 1.828 63.208 61.300 0.132 0.000 1.334 162 I CB -0.812 37.256 38.000 0.113 0.000 1.040 162 I HN 0.240 nan 8.210 nan 0.000 0.405 163 E N 1.166 121.379 120.200 0.021 0.000 2.049 163 E HA -0.262 4.117 4.350 0.048 0.000 0.198 163 E C 2.345 178.839 176.600 -0.177 0.000 1.007 163 E CA 1.554 57.928 56.400 -0.043 0.000 0.809 163 E CB -0.295 29.420 29.700 0.024 0.000 0.749 163 E HN 0.541 nan 8.360 nan 0.000 0.450 164 A N 0.919 123.617 122.820 -0.203 0.000 1.908 164 A HA -0.180 4.169 4.320 0.048 0.000 0.218 164 A C 2.517 179.964 177.584 -0.229 0.000 1.181 164 A CA 1.410 53.282 52.037 -0.274 0.000 0.627 164 A CB -0.738 18.110 19.000 -0.254 0.000 0.818 164 A HN 0.141 nan 8.150 nan 0.000 0.445 165 V N -1.032 118.754 119.914 -0.213 0.000 2.270 165 V HA -0.298 3.851 4.120 0.048 0.000 0.245 165 V C 2.665 178.699 176.094 -0.099 0.000 1.043 165 V CA 2.130 64.342 62.300 -0.147 0.000 1.014 165 V CB -0.832 30.949 31.823 -0.070 0.000 0.645 165 V HN 0.718 nan 8.190 nan 0.000 0.447 166 C N -0.283 118.966 119.300 -0.084 0.000 2.422 166 C HA -0.097 4.393 4.460 0.048 0.000 0.279 166 C C 2.583 177.500 174.990 -0.121 0.000 1.305 166 C CA 0.732 59.700 59.018 -0.083 0.000 1.757 166 C CB -1.183 26.524 27.740 -0.055 0.000 1.962 166 C HN 0.524 nan 8.230 nan 0.000 0.499 167 L N 0.717 121.869 121.223 -0.118 0.000 2.141 167 L HA -0.005 4.364 4.340 0.048 0.000 0.209 167 L C 2.792 179.632 176.870 -0.049 0.000 1.094 167 L CA 1.588 56.382 54.840 -0.077 0.000 0.763 167 L CB -1.040 40.963 42.059 -0.094 0.000 0.908 167 L HN 0.482 nan 8.230 nan 0.000 0.437 168 G N 0.387 109.149 108.800 -0.063 0.000 2.404 168 G HA2 -0.197 3.792 3.960 0.048 0.000 0.215 168 G HA3 -0.197 3.792 3.960 0.048 0.000 0.215 168 G C 1.602 176.464 174.900 -0.064 0.000 1.174 168 G CA 0.542 45.622 45.100 -0.034 0.000 0.780 168 G HN 0.224 nan 8.290 nan 0.000 0.537 169 I N 0.433 120.947 120.570 -0.093 0.000 2.113 169 I HA -0.240 3.959 4.170 0.048 0.000 0.242 169 I C 2.755 178.771 176.117 -0.168 0.000 1.064 169 I CA 1.104 62.340 61.300 -0.107 0.000 1.320 169 I CB -0.250 37.691 38.000 -0.097 0.000 1.028 169 I HN 0.139 nan 8.210 nan 0.000 0.406 170 L N 0.171 121.221 121.223 -0.287 0.000 2.141 170 L HA -0.171 4.198 4.340 0.048 0.000 0.209 170 L C 2.749 179.385 176.870 -0.391 0.000 1.094 170 L CA 1.170 55.682 54.840 -0.547 0.000 0.763 170 L CB -0.647 40.676 42.059 -1.226 0.000 0.908 170 L HN 0.242 nan 8.230 nan 0.000 0.437 171 A N 0.069 122.803 122.820 -0.143 0.000 1.873 171 A HA -0.218 4.131 4.320 0.048 0.000 0.215 171 A C 2.110 179.515 177.584 -0.298 0.000 1.186 171 A CA 2.014 54.017 52.037 -0.056 0.000 0.616 171 A CB -0.588 18.519 19.000 0.179 0.000 0.823 171 A HN 0.398 nan 8.150 nan 0.000 0.442 172 N N -0.152 118.466 118.700 -0.136 0.000 2.331 172 N HA 0.009 4.778 4.740 0.048 0.000 0.180 172 N C 1.531 176.969 175.510 -0.119 0.000 1.019 172 N CA 0.785 53.768 53.050 -0.112 0.000 0.881 172 N CB -0.387 38.063 38.487 -0.061 0.000 0.972 172 N HN 0.481 nan 8.380 nan 0.000 0.435 173 L N -0.347 120.807 121.223 -0.114 0.000 2.042 173 L HA -0.183 4.186 4.340 0.048 0.000 0.210 173 L C 2.043 178.879 176.870 -0.056 0.000 1.076 173 L CA 0.918 55.715 54.840 -0.073 0.000 0.749 173 L CB -0.373 41.643 42.059 -0.071 0.000 0.893 173 L HN 0.242 nan 8.230 nan 0.000 0.432 174 M N -1.240 118.305 119.600 -0.091 0.000 2.193 174 M HA -0.081 4.428 4.480 0.048 0.000 0.265 174 M C 2.404 178.649 176.300 -0.093 0.000 1.071 174 M CA 1.167 56.443 55.300 -0.040 0.000 1.140 174 M CB -0.961 31.671 32.600 0.054 0.000 1.369 174 M HN 0.048 nan 8.290 nan 0.000 0.423 175 V N 0.359 120.116 119.914 -0.262 0.000 2.255 175 V HA -0.320 3.829 4.120 0.048 0.000 0.247 175 V C 2.631 178.695 176.094 -0.049 0.000 1.051 175 V CA 1.875 64.053 62.300 -0.204 0.000 1.018 175 V CB -0.723 30.920 31.823 -0.301 0.000 0.641 175 V HN 0.490 nan 8.190 nan 0.000 0.445 176 C N -0.480 118.797 119.300 -0.038 0.000 2.413 176 C HA -0.143 4.346 4.460 0.048 0.000 0.277 176 C C 2.650 177.699 174.990 0.098 0.000 1.228 176 C CA 0.919 59.950 59.018 0.021 0.000 1.731 176 C CB -1.160 26.572 27.740 -0.014 0.000 2.042 176 C HN 0.523 nan 8.230 nan 0.000 0.468 177 L N 0.864 122.141 121.223 0.090 0.000 2.079 177 L HA -0.201 4.169 4.340 0.048 0.000 0.210 177 L C 2.854 179.843 176.870 0.198 0.000 1.081 177 L CA 1.655 56.599 54.840 0.174 0.000 0.752 177 L CB -0.782 41.353 42.059 0.127 0.000 0.896 177 L HN 0.395 nan 8.230 nan 0.000 0.433 178 A N -0.443 122.454 122.820 0.127 0.000 1.873 178 A HA -0.142 4.207 4.320 0.048 0.000 0.215 178 A C 2.328 179.992 177.584 0.134 0.000 1.186 178 A CA 1.582 53.689 52.037 0.117 0.000 0.616 178 A CB -0.794 18.261 19.000 0.090 0.000 0.823 178 A HN 0.169 nan 8.150 nan 0.000 0.442 179 V N -1.063 118.937 119.914 0.143 0.000 2.287 179 V HA -0.304 3.845 4.120 0.048 0.000 0.248 179 V C 2.216 178.462 176.094 0.253 0.000 1.053 179 V CA 2.014 64.415 62.300 0.169 0.000 1.027 179 V CB -0.931 30.983 31.823 0.152 0.000 0.646 179 V HN 0.828 nan 8.190 nan 0.000 0.447 180 W N -0.035 121.300 121.300 0.059 0.000 2.317 180 W HA -0.287 4.402 4.660 0.049 0.000 0.318 180 W C 2.485 179.076 176.519 0.119 0.000 1.227 180 W CA 1.997 59.384 57.345 0.070 0.000 1.269 180 W CB -0.217 29.267 29.460 0.040 0.000 1.155 180 W HN 0.227 nan 8.180 nan 0.000 0.484 181 M N 0.173 119.803 119.600 0.049 0.000 2.279 181 M HA -0.216 4.293 4.480 0.048 0.000 0.264 181 M C 2.393 178.654 176.300 -0.065 0.000 1.062 181 M CA 1.802 57.052 55.300 -0.084 0.000 1.099 181 M CB -0.575 32.039 32.600 0.023 0.000 1.394 181 M HN -0.051 nan 8.290 nan 0.000 0.426 182 S N -0.268 115.444 115.700 0.021 0.000 2.383 182 S HA -0.178 4.321 4.470 0.048 0.000 0.227 182 S C 1.818 176.420 174.600 0.005 0.000 1.026 182 S CA 0.911 59.129 58.200 0.030 0.000 0.981 182 S CB -0.332 62.914 63.200 0.076 0.000 0.818 182 S HN 0.560 nan 8.310 nan 0.000 0.472 183 Y N 2.969 123.193 120.300 -0.126 0.000 2.151 183 Y HA -0.154 4.425 4.550 0.049 0.000 0.284 183 Y C 2.408 178.188 175.900 -0.201 0.000 1.166 183 Y CA 1.922 59.932 58.100 -0.150 0.000 1.163 183 Y CB -0.727 37.614 38.460 -0.197 0.000 0.974 183 Y HN 0.436 nan 8.280 nan 0.000 0.511 184 S N -0.142 115.400 115.700 -0.265 0.000 2.727 184 S HA 0.134 4.633 4.470 0.048 0.000 0.226 184 S C 0.939 175.414 174.600 -0.209 0.000 0.963 184 S CA 0.069 58.099 58.200 -0.284 0.000 0.950 184 S CB -1.077 61.969 63.200 -0.256 0.000 0.779 184 S HN 0.485 nan 8.310 nan 0.000 0.532 185 G N 1.194 109.881 108.800 -0.187 0.000 2.320 185 G HA2 0.373 4.362 3.960 0.048 0.000 0.300 185 G HA3 0.373 4.362 3.960 0.048 0.000 0.300 185 G C 0.589 175.420 174.900 -0.115 0.000 1.126 185 G CA -0.771 44.259 45.100 -0.117 0.000 0.896 185 G HN 0.139 nan 8.290 nan 0.000 0.436 186 R N 1.959 122.405 120.500 -0.091 0.000 2.234 186 R HA -0.082 4.287 4.340 0.048 0.000 0.209 186 R C 1.739 177.998 176.300 -0.070 0.000 1.077 186 R CA 1.557 57.609 56.100 -0.079 0.000 0.866 186 R CB -0.937 29.324 30.300 -0.064 0.000 0.764 186 R HN 0.582 nan 8.270 nan 0.000 0.459 187 S N 0.170 115.834 115.700 -0.061 0.000 2.640 187 S HA 0.055 4.554 4.470 0.048 0.000 0.262 187 S C 1.458 176.026 174.600 -0.053 0.000 1.232 187 S CA -0.681 57.484 58.200 -0.058 0.000 0.988 187 S CB 0.106 63.267 63.200 -0.065 0.000 1.034 187 S HN 0.342 nan 8.310 nan 0.000 0.569 188 L N -0.119 121.073 121.223 -0.051 0.000 2.056 188 L HA 0.063 4.432 4.340 0.048 0.000 0.207 188 L C 2.434 179.277 176.870 -0.046 0.000 1.078 188 L CA 1.655 56.471 54.840 -0.040 0.000 0.749 188 L CB -1.297 40.737 42.059 -0.041 0.000 0.901 188 L HN 0.759 nan 8.230 nan 0.000 0.433 189 M N -0.270 119.274 119.600 -0.095 0.000 2.082 189 M HA -0.257 4.252 4.480 0.048 0.000 0.258 189 M C 1.758 178.014 176.300 -0.073 0.000 1.071 189 M CA 1.993 57.193 55.300 -0.167 0.000 1.103 189 M CB -0.692 31.776 32.600 -0.220 0.000 1.307 189 M HN 0.265 nan 8.290 nan 0.000 0.409 190 D N -0.512 119.859 120.400 -0.048 0.000 2.104 190 D HA -0.167 4.503 4.640 0.048 0.000 0.194 190 D C 2.010 178.323 176.300 0.021 0.000 0.994 190 D CA 1.440 55.434 54.000 -0.010 0.000 0.830 190 D CB -0.307 40.472 40.800 -0.035 0.000 0.959 190 D HN 0.369 nan 8.370 nan 0.000 0.452 191 K N -0.045 120.359 120.400 0.006 0.000 2.057 191 K HA -0.038 4.311 4.320 0.048 0.000 0.207 191 K C 1.974 178.611 176.600 0.061 0.000 1.049 191 K CA 1.365 57.663 56.287 0.018 0.000 0.931 191 K CB -0.018 32.483 32.500 0.001 0.000 0.714 191 K HN 0.104 nan 8.250 nan 0.000 0.440 192 A N -0.053 122.823 122.820 0.092 0.000 1.887 192 A HA 0.068 4.417 4.320 0.048 0.000 0.210 192 A C 1.886 179.608 177.584 0.231 0.000 1.221 192 A CA 0.370 52.491 52.037 0.141 0.000 0.635 192 A CB -0.654 18.430 19.000 0.141 0.000 0.881 192 A HN 0.210 nan 8.150 nan 0.000 0.456 193 F N -0.427 119.526 119.950 0.005 0.000 2.250 193 F HA -0.185 4.372 4.527 0.050 0.000 0.301 193 F C 2.009 177.819 175.800 0.017 0.000 1.077 193 F CA 1.045 59.051 58.000 0.010 0.000 1.348 193 F CB 0.033 39.036 39.000 0.005 0.000 1.040 193 F HN 0.290 nan 8.300 nan 0.000 0.509 194 I N -0.222 120.455 120.570 0.177 0.000 2.830 194 I HA -0.233 3.967 4.170 0.048 0.000 0.263 194 I C 1.861 178.022 176.117 0.073 0.000 1.230 194 I CA 1.394 62.755 61.300 0.101 0.000 1.480 194 I CB -0.264 37.780 38.000 0.073 0.000 1.095 194 I HN 0.090 nan 8.210 nan 0.000 0.455 195 M N -1.669 117.975 119.600 0.074 0.000 2.514 195 M HA -0.048 4.462 4.480 0.048 0.000 0.258 195 M C 2.018 178.350 176.300 0.054 0.000 1.119 195 M CA 0.492 55.834 55.300 0.070 0.000 1.111 195 M CB 0.129 32.773 32.600 0.074 0.000 1.390 195 M HN 0.090 nan 8.290 nan 0.000 0.475 196 V N 0.617 120.533 119.914 0.003 0.000 2.261 196 V HA -0.273 3.876 4.120 0.048 0.000 0.246 196 V C 2.241 178.324 176.094 -0.019 0.000 1.047 196 V CA 1.534 63.807 62.300 -0.045 0.000 1.015 196 V CB -0.400 31.308 31.823 -0.191 0.000 0.642 196 V HN 0.329 nan 8.190 nan 0.000 0.446 197 L N 0.095 121.307 121.223 -0.017 0.000 2.012 197 L HA -0.095 4.274 4.340 0.048 0.000 0.210 197 L C 0.006 176.906 176.870 0.049 0.000 1.073 197 L CA 2.504 57.345 54.840 0.003 0.000 0.748 197 L CB -2.100 39.964 42.059 0.008 0.000 0.891 197 L HN 0.325 nan 8.230 nan 0.000 0.431 198 P HA -0.071 nan 4.420 nan 0.000 0.219 198 P C 2.001 179.436 177.300 0.225 0.000 1.150 198 P CA 0.896 64.077 63.100 0.135 0.000 0.814 198 P CB 0.134 31.905 31.700 0.118 0.000 0.787 199 V N 0.406 120.450 119.914 0.218 0.000 2.302 199 V HA -0.160 3.989 4.120 0.048 0.000 0.243 199 V C 2.546 178.717 176.094 0.130 0.000 1.036 199 V CA 2.001 64.519 62.300 0.363 0.000 1.020 199 V CB -1.773 30.235 31.823 0.309 0.000 0.657 199 V HN 0.068 nan 8.190 nan 0.000 0.453 200 A N 0.067 122.900 122.820 0.023 0.000 1.927 200 A HA -0.324 4.026 4.320 0.048 0.000 0.220 200 A C 2.281 179.770 177.584 -0.159 0.000 1.185 200 A CA 2.597 54.577 52.037 -0.096 0.000 0.639 200 A CB -0.626 18.330 19.000 -0.074 0.000 0.820 200 A HN 0.456 nan 8.150 nan 0.000 0.451 201 M N -0.396 119.175 119.600 -0.048 0.000 2.086 201 M HA -0.111 4.398 4.480 0.048 0.000 0.261 201 M C 2.097 178.322 176.300 -0.126 0.000 1.067 201 M CA 2.396 57.669 55.300 -0.045 0.000 1.116 201 M CB -0.732 31.914 32.600 0.076 0.000 1.348 201 M HN 0.625 nan 8.290 nan 0.000 0.407 202 F N -0.506 119.375 119.950 -0.114 0.000 2.512 202 F HA 0.074 4.629 4.527 0.046 0.000 0.296 202 F C 1.543 177.127 175.800 -0.360 0.000 1.110 202 F CA 0.465 58.386 58.000 -0.131 0.000 1.446 202 F CB -0.998 38.170 39.000 0.280 0.000 1.092 202 F HN -0.096 nan 8.300 nan 0.000 0.554 203 V N 1.253 120.352 119.914 -1.359 0.000 2.346 203 V HA -0.115 4.034 4.120 0.048 0.000 0.244 203 V C 2.947 178.563 176.094 -0.797 0.000 1.037 203 V CA 1.597 63.058 62.300 -1.399 0.000 1.029 203 V CB -1.200 29.737 31.823 -1.477 0.000 0.663 203 V HN 0.502 nan 8.190 nan 0.000 0.454 204 A N -0.051 122.436 122.820 -0.556 0.000 1.859 204 A HA -0.248 4.101 4.320 0.048 0.000 0.217 204 A C 2.392 179.738 177.584 -0.397 0.000 1.198 204 A CA 2.454 54.255 52.037 -0.393 0.000 0.629 204 A CB -1.007 17.812 19.000 -0.300 0.000 0.830 204 A HN 0.492 nan 8.150 nan 0.000 0.446 205 S N -1.132 114.280 115.700 -0.480 0.000 2.528 205 S HA 0.181 4.680 4.470 0.048 0.000 0.244 205 S C 1.443 175.761 174.600 -0.470 0.000 0.982 205 S CA 1.126 58.996 58.200 -0.550 0.000 0.953 205 S CB -0.659 61.868 63.200 -1.122 0.000 0.754 205 S HN 1.784 nan 8.310 nan 0.000 0.529 206 G N 1.192 109.753 108.800 -0.398 0.000 2.225 206 G HA2 -0.273 3.716 3.960 0.048 0.000 0.267 206 G HA3 -0.273 3.716 3.960 0.048 0.000 0.267 206 G C 0.008 174.947 174.900 0.064 0.000 1.024 206 G CA -0.118 44.906 45.100 -0.126 0.000 0.784 206 G HN 0.363 nan 8.290 nan 0.000 0.507 207 F N 0.426 120.423 119.950 0.079 0.000 2.535 207 F HA 0.359 4.912 4.527 0.043 0.000 0.332 207 F C 1.155 177.079 175.800 0.207 0.000 1.208 207 F CA -0.776 57.326 58.000 0.171 0.000 1.330 207 F CB 0.470 39.645 39.000 0.293 0.000 1.167 207 F HN 0.100 nan 8.300 nan 0.000 0.597 208 E N 0.791 121.218 120.200 0.378 0.000 2.151 208 E HA 0.136 4.515 4.350 0.048 0.000 0.275 208 E C -0.840 175.953 176.600 0.322 0.000 0.936 208 E CA -0.315 56.259 56.400 0.291 0.000 0.777 208 E CB 1.645 31.436 29.700 0.151 0.000 1.108 208 E HN 0.521 nan 8.360 nan 0.000 0.401 209 H N 2.083 121.308 119.070 0.258 0.000 2.727 209 H HA 0.102 4.687 4.556 0.048 0.000 0.330 209 H C 0.797 176.261 175.328 0.227 0.000 0.986 209 H CA -0.168 56.014 56.048 0.222 0.000 1.251 209 H CB 1.188 31.109 29.762 0.264 0.000 1.493 209 H HN 0.504 nan 8.280 nan 0.000 0.515 210 S N 4.819 120.425 115.700 -0.156 0.000 2.374 210 S HA -0.160 4.339 4.470 0.048 0.000 0.227 210 S C 1.956 176.552 174.600 -0.007 0.000 1.037 210 S CA 0.850 59.032 58.200 -0.031 0.000 1.024 210 S CB -0.028 63.163 63.200 -0.016 0.000 0.861 210 S HN 0.593 nan 8.310 nan 0.000 0.456 211 I N 2.697 123.192 120.570 -0.125 0.000 2.394 211 I HA -0.032 4.167 4.170 0.048 0.000 0.251 211 I C 2.879 179.151 176.117 0.259 0.000 1.136 211 I CA 1.133 62.456 61.300 0.039 0.000 1.425 211 I CB -1.914 36.177 38.000 0.152 0.000 1.079 211 I HN 0.432 nan 8.210 nan 0.000 0.425 212 A N 1.012 124.115 122.820 0.471 0.000 1.970 212 A HA -0.114 4.235 4.320 0.048 0.000 0.216 212 A C 1.956 179.888 177.584 0.580 0.000 1.170 212 A CA 1.048 53.407 52.037 0.536 0.000 0.645 212 A CB -0.513 18.801 19.000 0.523 0.000 0.816 212 A HN 0.368 nan 8.150 nan 0.000 0.447 213 N N -0.217 118.758 118.700 0.458 0.000 2.381 213 N HA -0.048 4.721 4.740 0.048 0.000 0.182 213 N C 1.428 177.090 175.510 0.253 0.000 1.025 213 N CA 1.049 54.319 53.050 0.367 0.000 0.888 213 N CB -0.505 38.219 38.487 0.396 0.000 0.965 213 N HN 0.512 nan 8.380 nan 0.000 0.438 214 M N -0.953 118.843 119.600 0.326 0.000 2.446 214 M HA -0.105 4.404 4.480 0.048 0.000 0.263 214 M C 1.399 177.815 176.300 0.193 0.000 1.066 214 M CA 1.163 56.632 55.300 0.282 0.000 1.087 214 M CB -0.075 32.624 32.600 0.165 0.000 1.406 214 M HN 0.134 nan 8.290 nan 0.000 0.459 215 F N -0.238 119.783 119.950 0.118 0.000 2.298 215 F HA -0.001 4.555 4.527 0.048 0.000 0.282 215 F C 2.106 177.916 175.800 0.017 0.000 1.045 215 F CA 0.670 58.738 58.000 0.114 0.000 1.280 215 F CB -0.270 38.875 39.000 0.241 0.000 1.114 215 F HN -0.023 nan 8.300 nan 0.000 0.546 216 M N 1.365 121.025 119.600 0.100 0.000 2.065 216 M HA -0.159 4.350 4.480 0.048 0.000 0.259 216 M C 1.866 177.936 176.300 -0.384 0.000 1.069 216 M CA 2.008 57.181 55.300 -0.213 0.000 1.110 216 M CB -0.971 31.469 32.600 -0.268 0.000 1.328 216 M HN 0.336 nan 8.290 nan 0.000 0.405 217 I N -0.303 120.019 120.570 -0.413 0.000 2.202 217 I HA -0.169 4.031 4.170 0.048 0.000 0.242 217 I C -0.567 175.181 176.117 -0.616 0.000 1.091 217 I CA 1.107 62.070 61.300 -0.562 0.000 1.368 217 I CB -2.055 35.476 38.000 -0.782 0.000 1.058 217 I HN 0.198 nan 8.210 nan 0.000 0.410 218 P HA -0.199 nan 4.420 nan 0.000 0.218 218 P C 1.705 178.761 177.300 -0.407 0.000 1.146 218 P CA 1.393 64.223 63.100 -0.449 0.000 0.813 218 P CB -0.019 31.485 31.700 -0.327 0.000 0.778 219 M N -0.490 118.800 119.600 -0.516 0.000 2.132 219 M HA 0.025 4.534 4.480 0.048 0.000 0.263 219 M C 1.967 178.065 176.300 -0.337 0.000 1.065 219 M CA 1.948 56.943 55.300 -0.507 0.000 1.122 219 M CB -1.669 30.476 32.600 -0.758 0.000 1.365 219 M HN -0.119 nan 8.290 nan 0.000 0.411 220 G N -0.079 108.534 108.800 -0.312 0.000 2.408 220 G HA2 -0.132 3.857 3.960 0.048 0.000 0.217 220 G HA3 -0.132 3.857 3.960 0.048 0.000 0.217 220 G C 1.574 176.357 174.900 -0.195 0.000 1.150 220 G CA 1.025 45.982 45.100 -0.239 0.000 0.776 220 G HN 0.534 nan 8.290 nan 0.000 0.542 221 I N 0.344 120.789 120.570 -0.208 0.000 2.142 221 I HA -0.175 4.025 4.170 0.048 0.000 0.240 221 I C 2.767 178.803 176.117 -0.135 0.000 1.078 221 I CA 0.614 61.833 61.300 -0.136 0.000 1.343 221 I CB -0.493 37.428 38.000 -0.131 0.000 1.046 221 I HN 0.017 nan 8.210 nan 0.000 0.405 222 V N 1.309 121.069 119.914 -0.257 0.000 2.255 222 V HA -0.303 3.846 4.120 0.048 0.000 0.247 222 V C 2.365 178.157 176.094 -0.503 0.000 1.051 222 V CA 2.035 64.083 62.300 -0.421 0.000 1.018 222 V CB -0.384 30.964 31.823 -0.792 0.000 0.641 222 V HN 0.324 nan 8.190 nan 0.000 0.445 223 I N -0.514 119.796 120.570 -0.433 0.000 2.179 223 I HA -0.271 3.928 4.170 0.048 0.000 0.242 223 I C 2.777 178.865 176.117 -0.049 0.000 1.088 223 I CA 1.860 63.003 61.300 -0.263 0.000 1.357 223 I CB -0.469 37.470 38.000 -0.101 0.000 1.051 223 I HN 0.268 nan 8.210 nan 0.000 0.409 224 R N 1.038 121.586 120.500 0.081 0.000 2.080 224 R HA -0.209 4.160 4.340 0.048 0.000 0.236 224 R C 1.277 177.778 176.300 0.335 0.000 1.137 224 R CA 2.132 58.474 56.100 0.404 0.000 0.943 224 R CB -0.236 30.247 30.300 0.306 0.000 0.846 224 R HN 0.294 nan 8.270 nan 0.000 0.431 225 D N -1.150 119.294 120.400 0.074 0.000 2.349 225 D HA -0.016 4.654 4.640 0.048 0.000 0.224 225 D C 0.069 176.073 176.300 -0.493 0.000 1.029 225 D CA 0.689 54.590 54.000 -0.165 0.000 0.879 225 D CB 0.280 40.941 40.800 -0.233 0.000 0.906 225 D HN 0.264 nan 8.370 nan 0.000 0.528 226 F N -0.504 119.453 119.950 0.013 0.000 3.031 226 F HA 0.285 4.841 4.527 0.048 0.000 0.365 226 F C 0.658 176.606 175.800 0.247 0.000 1.128 226 F CA -0.667 57.378 58.000 0.074 0.000 1.068 226 F CB 0.117 39.057 39.000 -0.099 0.000 1.280 226 F HN -0.233 nan 8.300 nan 0.000 0.529 227 A N 1.340 124.383 122.820 0.372 0.000 2.498 227 A HA 0.405 4.755 4.320 0.048 0.000 0.239 227 A C 0.826 178.660 177.584 0.417 0.000 1.068 227 A CA 0.330 52.523 52.037 0.261 0.000 0.766 227 A CB -0.050 18.761 19.000 -0.315 0.000 1.003 227 A HN 0.361 nan 8.150 nan 0.000 0.497 228 S N 2.422 118.364 115.700 0.403 0.000 2.593 228 S HA 0.318 4.817 4.470 0.048 0.000 0.269 228 S C -1.897 172.966 174.600 0.439 0.000 1.334 228 S CA -0.627 57.797 58.200 0.372 0.000 1.015 228 S CB 0.536 63.915 63.200 0.297 0.000 0.912 228 S HN 0.465 nan 8.310 nan 0.000 0.541 229 P HA 0.002 nan 4.420 nan 0.000 0.221 229 P C 0.942 178.426 177.300 0.307 0.000 1.150 229 P CA 0.902 64.258 63.100 0.427 0.000 0.800 229 P CB -0.010 31.851 31.700 0.267 0.000 0.787 230 E N -1.105 119.224 120.200 0.215 0.000 2.118 230 E HA -0.184 4.195 4.350 0.048 0.000 0.195 230 E C 1.665 178.320 176.600 0.092 0.000 0.992 230 E CA 0.996 57.472 56.400 0.128 0.000 0.804 230 E CB -1.255 28.501 29.700 0.093 0.000 0.741 230 E HN 0.299 nan 8.360 nan 0.000 0.458 231 F N -0.787 119.131 119.950 -0.054 0.000 2.084 231 F HA -0.138 4.417 4.527 0.047 0.000 0.296 231 F C 1.649 177.353 175.800 -0.160 0.000 1.111 231 F CA 1.439 59.286 58.000 -0.255 0.000 1.224 231 F CB -0.422 38.297 39.000 -0.469 0.000 0.991 231 F HN 0.024 nan 8.300 nan 0.000 0.471 232 W N 0.602 121.997 121.300 0.157 0.000 2.363 232 W HA -0.145 4.543 4.660 0.047 0.000 0.296 232 W C 2.546 179.020 176.519 -0.074 0.000 1.212 232 W CA 1.535 58.903 57.345 0.038 0.000 1.260 232 W CB -1.037 28.540 29.460 0.195 0.000 1.131 232 W HN -0.105 nan 8.180 nan 0.000 0.530 233 T N 0.137 114.800 114.554 0.182 0.000 2.737 233 T HA -0.169 4.210 4.350 0.048 0.000 0.265 233 T C 2.027 176.716 174.700 -0.019 0.000 1.038 233 T CA 1.705 63.853 62.100 0.080 0.000 1.144 233 T CB -0.776 68.139 68.868 0.079 0.000 0.866 233 T HN 0.191 nan 8.240 nan 0.000 0.434 234 A N 1.604 124.366 122.820 -0.097 0.000 1.858 234 A HA -0.054 4.295 4.320 0.048 0.000 0.216 234 A C 2.588 180.059 177.584 -0.188 0.000 1.190 234 A CA 1.883 53.833 52.037 -0.145 0.000 0.617 234 A CB -1.002 17.888 19.000 -0.184 0.000 0.827 234 A HN 0.515 nan 8.150 nan 0.000 0.443 235 V N -3.076 116.637 119.914 -0.335 0.000 3.461 235 V HA 0.431 4.580 4.120 0.048 0.000 0.267 235 V C 1.304 177.328 176.094 -0.118 0.000 1.186 235 V CA 0.723 62.844 62.300 -0.298 0.000 1.154 235 V CB -1.230 30.250 31.823 -0.573 0.000 0.802 235 V HN 1.736 nan 8.190 nan 0.000 0.474 236 G N -0.084 108.680 108.800 -0.059 0.000 2.324 236 G HA2 -0.168 3.821 3.960 0.048 0.000 0.292 236 G HA3 -0.168 3.821 3.960 0.048 0.000 0.292 236 G C -0.033 174.900 174.900 0.056 0.000 1.079 236 G CA 0.655 45.759 45.100 0.007 0.000 1.026 236 G HN 1.280 nan 8.290 nan 0.000 0.506 237 S N -1.455 114.334 115.700 0.148 0.000 2.688 237 S HA 0.999 5.498 4.470 0.048 0.000 0.275 237 S C -0.557 174.199 174.600 0.259 0.000 1.175 237 S CA 0.530 58.851 58.200 0.201 0.000 0.818 237 S CB 1.682 65.064 63.200 0.302 0.000 1.157 237 S HN 2.077 nan 8.310 nan 0.000 0.482 238 A N 1.603 124.433 122.820 0.016 0.000 2.520 238 A HA 0.756 5.105 4.320 0.048 0.000 0.298 238 A C -2.605 174.633 177.584 -0.576 0.000 1.051 238 A CA -1.445 50.357 52.037 -0.393 0.000 0.690 238 A CB 1.117 19.949 19.000 -0.281 0.000 1.281 238 A HN 0.479 nan 8.150 nan 0.000 0.402 239 P HA -0.215 nan 4.420 nan 0.000 0.218 239 P C 0.846 178.037 177.300 -0.181 0.000 1.152 239 P CA 1.714 64.545 63.100 -0.449 0.000 0.857 239 P CB 0.323 31.739 31.700 -0.473 0.000 0.787 240 E N -1.133 118.923 120.200 -0.241 0.000 2.265 240 E HA -0.123 4.256 4.350 0.048 0.000 0.196 240 E C 1.321 177.822 176.600 -0.166 0.000 0.996 240 E CA 0.722 57.033 56.400 -0.148 0.000 0.832 240 E CB -1.212 28.403 29.700 -0.142 0.000 0.756 240 E HN 0.322 nan 8.360 nan 0.000 0.491 241 N N -0.179 118.310 118.700 -0.352 0.000 2.609 241 N HA -0.073 4.696 4.740 0.048 0.000 0.190 241 N C -0.467 174.681 175.510 -0.603 0.000 1.157 241 N CA 0.502 53.225 53.050 -0.544 0.000 0.918 241 N CB 0.064 38.076 38.487 -0.791 0.000 0.978 241 N HN 0.118 nan 8.380 nan 0.000 0.448 242 F N -0.958 119.061 119.950 0.116 0.000 2.619 242 F HA 0.249 4.803 4.527 0.045 0.000 0.382 242 F C 1.186 177.082 175.800 0.161 0.000 1.466 242 F CA -1.017 57.082 58.000 0.166 0.000 1.137 242 F CB -0.400 38.711 39.000 0.185 0.000 1.205 242 F HN -0.146 nan 8.300 nan 0.000 0.525 243 S N -1.806 114.068 115.700 0.289 0.000 2.442 243 S HA -0.172 4.327 4.470 0.048 0.000 0.236 243 S C 1.467 176.178 174.600 0.184 0.000 1.007 243 S CA 1.230 59.552 58.200 0.203 0.000 0.965 243 S CB -0.541 62.759 63.200 0.166 0.000 0.773 243 S HN 0.553 nan 8.310 nan 0.000 0.504 244 H N 0.315 119.475 119.070 0.150 0.000 2.553 244 H HA 0.291 4.878 4.556 0.052 0.000 0.265 244 H C 0.377 175.720 175.328 0.026 0.000 0.964 244 H CA 0.066 56.141 56.048 0.044 0.000 1.156 244 H CB 0.115 29.801 29.762 -0.126 0.000 1.411 244 H HN 0.323 nan 8.280 nan 0.000 0.558 245 L N 3.601 124.927 121.223 0.172 0.000 2.544 245 L HA 0.019 4.388 4.340 0.048 0.000 0.240 245 L C 0.377 177.282 176.870 0.058 0.000 1.421 245 L CA -0.058 54.837 54.840 0.091 0.000 1.206 245 L CB -0.742 41.362 42.059 0.074 0.000 1.463 245 L HN 0.183 nan 8.230 nan 0.000 0.437 246 T N -4.251 110.335 114.554 0.053 0.000 2.934 246 T HA 0.272 4.651 4.350 0.048 0.000 0.283 246 T C 1.438 176.193 174.700 0.092 0.000 1.005 246 T CA -0.899 61.228 62.100 0.045 0.000 1.041 246 T CB 2.510 71.387 68.868 0.015 0.000 1.042 246 T HN -0.077 nan 8.240 nan 0.000 0.505 247 V N 1.156 121.127 119.914 0.096 0.000 2.287 247 V HA -0.196 3.953 4.120 0.048 0.000 0.248 247 V C 2.674 178.857 176.094 0.149 0.000 1.053 247 V CA 1.755 64.157 62.300 0.169 0.000 1.027 247 V CB -0.811 31.087 31.823 0.125 0.000 0.646 247 V HN 0.797 nan 8.190 nan 0.000 0.447 248 M N -0.429 119.215 119.600 0.073 0.000 2.159 248 M HA -0.174 4.335 4.480 0.048 0.000 0.263 248 M C 1.977 178.300 176.300 0.039 0.000 1.063 248 M CA 1.609 56.931 55.300 0.036 0.000 1.110 248 M CB -1.757 30.852 32.600 0.015 0.000 1.374 248 M HN 0.481 nan 8.290 nan 0.000 0.411 249 N N -0.194 118.540 118.700 0.057 0.000 2.142 249 N HA -0.162 4.607 4.740 0.048 0.000 0.186 249 N C 1.650 177.236 175.510 0.127 0.000 1.023 249 N CA 0.815 53.905 53.050 0.067 0.000 0.852 249 N CB -0.166 38.349 38.487 0.045 0.000 0.998 249 N HN 0.155 nan 8.380 nan 0.000 0.424 250 F N 2.420 122.369 119.950 -0.002 0.000 2.087 250 F HA -0.199 4.355 4.527 0.045 0.000 0.299 250 F C 1.841 177.648 175.800 0.013 0.000 1.100 250 F CA 1.386 59.387 58.000 0.002 0.000 1.226 250 F CB -0.609 38.390 39.000 -0.002 0.000 0.983 250 F HN 0.003 nan 8.300 nan 0.000 0.479 251 I N -0.207 120.231 120.570 -0.220 0.000 2.277 251 I HA -0.217 3.982 4.170 0.048 0.000 0.243 251 I C 2.396 178.418 176.117 -0.159 0.000 1.094 251 I CA 1.692 62.770 61.300 -0.371 0.000 1.393 251 I CB -0.679 37.172 38.000 -0.248 0.000 1.078 251 I HN 0.321 nan 8.210 nan 0.000 0.417 252 T N -3.531 110.997 114.554 -0.045 0.000 3.054 252 T HA -0.010 4.369 4.350 0.048 0.000 0.259 252 T C 1.175 175.915 174.700 0.067 0.000 1.092 252 T CA 0.772 62.891 62.100 0.030 0.000 1.121 252 T CB -0.050 68.848 68.868 0.049 0.000 0.912 252 T HN 0.074 nan 8.240 nan 0.000 0.489 253 D N 0.256 120.681 120.400 0.042 0.000 2.407 253 D HA 0.247 4.916 4.640 0.048 0.000 0.208 253 D C 1.394 177.714 176.300 0.033 0.000 1.083 253 D CA 0.046 54.084 54.000 0.062 0.000 0.844 253 D CB 0.301 41.146 40.800 0.075 0.000 0.967 253 D HN 0.525 nan 8.370 nan 0.000 0.506 254 N N -0.706 117.997 118.700 0.006 0.000 3.296 254 N HA -0.072 4.697 4.740 0.048 0.000 0.266 254 N C 1.383 176.859 175.510 -0.056 0.000 0.984 254 N CA -0.231 52.838 53.050 0.032 0.000 1.228 254 N CB -0.284 38.324 38.487 0.202 0.000 1.239 254 N HN -0.116 nan 8.380 nan 0.000 1.043 255 L N 2.856 123.992 121.223 -0.144 0.000 1.997 255 L HA -0.019 4.350 4.340 0.048 0.000 0.216 255 L C 2.345 179.129 176.870 -0.144 0.000 1.074 255 L CA 1.487 56.203 54.840 -0.206 0.000 0.763 255 L CB -0.873 40.855 42.059 -0.553 0.000 0.890 255 L HN 0.363 nan 8.230 nan 0.000 0.434 256 I N -0.401 120.080 120.570 -0.149 0.000 2.099 256 I HA -0.242 3.957 4.170 0.048 0.000 0.239 256 I C -0.309 175.716 176.117 -0.152 0.000 1.066 256 I CA 1.636 62.882 61.300 -0.090 0.000 1.324 256 I CB -1.486 36.521 38.000 0.012 0.000 1.037 256 I HN 0.270 nan 8.210 nan 0.000 0.401 257 P HA -0.070 nan 4.420 nan 0.000 0.219 257 P C 1.875 178.980 177.300 -0.324 0.000 1.150 257 P CA 1.007 63.697 63.100 -0.683 0.000 0.814 257 P CB 0.032 30.918 31.700 -1.357 0.000 0.787 258 V N -0.344 119.445 119.914 -0.208 0.000 2.323 258 V HA -0.193 3.957 4.120 0.048 0.000 0.244 258 V C 2.351 178.410 176.094 -0.058 0.000 1.041 258 V CA 2.437 64.676 62.300 -0.101 0.000 1.025 258 V CB -1.774 30.035 31.823 -0.023 0.000 0.656 258 V HN 0.158 nan 8.190 nan 0.000 0.451 259 T N 0.350 114.875 114.554 -0.048 0.000 2.720 259 T HA -0.163 4.216 4.350 0.048 0.000 0.268 259 T C 1.824 176.511 174.700 -0.021 0.000 1.037 259 T CA 1.812 63.901 62.100 -0.019 0.000 1.144 259 T CB -0.285 68.547 68.868 -0.059 0.000 0.864 259 T HN 0.295 nan 8.240 nan 0.000 0.444 260 I N 1.133 121.675 120.570 -0.047 0.000 2.091 260 I HA -0.200 3.999 4.170 0.048 0.000 0.239 260 I C 2.937 179.039 176.117 -0.025 0.000 1.061 260 I CA 1.608 62.895 61.300 -0.023 0.000 1.317 260 I CB -0.850 37.153 38.000 0.005 0.000 1.031 260 I HN 0.342 nan 8.210 nan 0.000 0.401 261 G N 0.199 108.970 108.800 -0.048 0.000 2.469 261 G HA2 -0.305 3.684 3.960 0.048 0.000 0.220 261 G HA3 -0.305 3.684 3.960 0.048 0.000 0.220 261 G C 1.365 176.238 174.900 -0.045 0.000 1.136 261 G CA 1.334 46.404 45.100 -0.050 0.000 0.759 261 G HN 0.489 nan 8.290 nan 0.000 0.562 262 N N 0.018 118.697 118.700 -0.034 0.000 2.084 262 N HA -0.061 4.708 4.740 0.048 0.000 0.190 262 N C 2.195 177.651 175.510 -0.089 0.000 1.030 262 N CA 0.885 53.912 53.050 -0.038 0.000 0.849 262 N CB -0.166 38.327 38.487 0.011 0.000 1.012 262 N HN 0.300 nan 8.380 nan 0.000 0.423 263 I N 1.116 121.641 120.570 -0.076 0.000 2.286 263 I HA -0.242 3.957 4.170 0.048 0.000 0.248 263 I C 1.857 177.953 176.117 -0.035 0.000 1.115 263 I CA 1.103 62.333 61.300 -0.117 0.000 1.392 263 I CB -0.175 37.811 38.000 -0.024 0.000 1.065 263 I HN 0.168 nan 8.210 nan 0.000 0.418 264 I N 0.303 120.858 120.570 -0.024 0.000 2.546 264 I HA -0.118 4.081 4.170 0.048 0.000 0.255 264 I C 2.583 178.698 176.117 -0.003 0.000 1.163 264 I CA 1.085 62.380 61.300 -0.008 0.000 1.457 264 I CB -0.725 37.269 38.000 -0.011 0.000 1.092 264 I HN 0.222 nan 8.210 nan 0.000 0.434 265 G N 0.842 109.624 108.800 -0.029 0.000 2.404 265 G HA2 -0.160 3.829 3.960 0.048 0.000 0.215 265 G HA3 -0.160 3.829 3.960 0.048 0.000 0.215 265 G C 1.749 176.640 174.900 -0.014 0.000 1.174 265 G CA 0.769 45.848 45.100 -0.034 0.000 0.780 265 G HN 0.459 nan 8.290 nan 0.000 0.537 266 G N 0.718 109.501 108.800 -0.028 0.000 2.432 266 G HA2 0.077 4.067 3.960 0.048 0.000 0.219 266 G HA3 0.077 4.067 3.960 0.048 0.000 0.219 266 G C 1.746 176.716 174.900 0.115 0.000 1.135 266 G CA 1.344 46.453 45.100 0.015 0.000 0.767 266 G HN 0.593 nan 8.290 nan 0.000 0.550 267 G N 0.761 109.641 108.800 0.134 0.000 2.422 267 G HA2 -0.136 3.853 3.960 0.048 0.000 0.218 267 G HA3 -0.136 3.853 3.960 0.048 0.000 0.218 267 G C 1.750 176.785 174.900 0.226 0.000 1.146 267 G CA 0.534 45.762 45.100 0.213 0.000 0.769 267 G HN 0.407 nan 8.290 nan 0.000 0.547 268 L N -0.321 120.983 121.223 0.135 0.000 2.093 268 L HA 0.015 4.385 4.340 0.048 0.000 0.208 268 L C 2.892 179.837 176.870 0.125 0.000 1.085 268 L CA 0.643 55.562 54.840 0.131 0.000 0.755 268 L CB -0.265 41.835 42.059 0.068 0.000 0.904 268 L HN 0.239 nan 8.230 nan 0.000 0.435 269 L N -1.579 119.690 121.223 0.077 0.000 2.044 269 L HA -0.157 4.212 4.340 0.048 0.000 0.205 269 L C 2.484 179.364 176.870 0.017 0.000 1.075 269 L CA 0.617 55.469 54.840 0.021 0.000 0.747 269 L CB -0.560 41.478 42.059 -0.034 0.000 0.903 269 L HN -0.037 nan 8.230 nan 0.000 0.435 270 V N 0.500 120.451 119.914 0.062 0.000 2.252 270 V HA -0.292 3.857 4.120 0.048 0.000 0.249 270 V C 2.635 178.776 176.094 0.078 0.000 1.056 270 V CA 2.274 64.597 62.300 0.039 0.000 1.022 270 V CB -1.356 30.552 31.823 0.142 0.000 0.641 270 V HN 0.599 nan 8.190 nan 0.000 0.445 271 G N -0.622 108.344 108.800 0.277 0.000 2.469 271 G HA2 -0.291 3.698 3.960 0.048 0.000 0.219 271 G HA3 -0.291 3.698 3.960 0.048 0.000 0.219 271 G C 1.595 176.650 174.900 0.259 0.000 1.150 271 G CA 1.357 46.681 45.100 0.374 0.000 0.763 271 G HN 0.471 nan 8.290 nan 0.000 0.561 272 L N 0.330 121.684 121.223 0.218 0.000 2.044 272 L HA 0.090 4.459 4.340 0.048 0.000 0.205 272 L C 2.938 179.863 176.870 0.092 0.000 1.075 272 L CA 2.400 57.355 54.840 0.192 0.000 0.747 272 L CB -0.823 41.304 42.059 0.113 0.000 0.903 272 L HN 0.149 nan 8.230 nan 0.000 0.435 273 T N -0.772 113.786 114.554 0.007 0.000 2.665 273 T HA -0.299 4.080 4.350 0.048 0.000 0.268 273 T C 1.678 176.363 174.700 -0.026 0.000 1.035 273 T CA 2.163 64.232 62.100 -0.052 0.000 1.151 273 T CB -0.628 68.140 68.868 -0.167 0.000 0.862 273 T HN 0.618 nan 8.240 nan 0.000 0.438 274 Y N 0.264 120.447 120.300 -0.195 0.000 2.165 274 Y HA -0.187 4.392 4.550 0.048 0.000 0.286 274 Y C 1.919 177.692 175.900 -0.211 0.000 1.155 274 Y CA 0.844 58.754 58.100 -0.317 0.000 1.164 274 Y CB -0.964 37.140 38.460 -0.594 0.000 0.978 274 Y HN 0.324 nan 8.280 nan 0.000 0.513 275 W N -0.211 120.800 121.300 -0.482 0.000 2.379 275 W HA -0.095 4.594 4.660 0.048 0.000 0.307 275 W C 2.529 178.986 176.519 -0.103 0.000 1.200 275 W CA 1.515 58.639 57.345 -0.368 0.000 1.297 275 W CB -0.780 28.500 29.460 -0.301 0.000 1.140 275 W HN -0.177 nan 8.180 nan 0.000 0.507 276 V N 0.726 120.721 119.914 0.135 0.000 2.913 276 V HA -0.229 3.921 4.120 0.048 0.000 0.260 276 V C 1.719 177.849 176.094 0.060 0.000 1.098 276 V CA 1.256 63.608 62.300 0.086 0.000 1.121 276 V CB -0.514 31.348 31.823 0.064 0.000 0.714 276 V HN 0.226 nan 8.190 nan 0.000 0.487 277 I N -1.374 119.230 120.570 0.057 0.000 2.703 277 I HA -0.131 4.069 4.170 0.048 0.000 0.259 277 I C 2.170 178.339 176.117 0.087 0.000 1.151 277 I CA 1.027 62.360 61.300 0.054 0.000 1.470 277 I CB -0.214 37.808 38.000 0.037 0.000 1.112 277 I HN 0.373 nan 8.210 nan 0.000 0.437 278 Y N 1.248 121.538 120.300 -0.018 0.000 2.639 278 Y HA -0.109 4.470 4.550 0.048 0.000 0.297 278 Y C 1.967 177.885 175.900 0.031 0.000 1.151 278 Y CA 1.114 59.214 58.100 -0.000 0.000 1.335 278 Y CB 0.026 38.459 38.460 -0.044 0.000 0.994 278 Y HN 0.096 nan 8.280 nan 0.000 0.548 279 L N -0.786 120.414 121.223 -0.038 0.000 2.286 279 L HA 0.191 4.560 4.340 0.048 0.000 0.203 279 L C 2.065 178.890 176.870 -0.075 0.000 1.068 279 L CA 0.511 55.291 54.840 -0.100 0.000 0.811 279 L CB -0.442 41.606 42.059 -0.019 0.000 0.989 279 L HN 0.097 nan 8.230 nan 0.000 0.467 280 R N 0.000 120.486 120.500 -0.024 0.000 2.786 280 R HA 0.000 4.369 4.340 0.048 0.000 0.208 280 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 280 R CB 0.000 30.309 30.300 0.015 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535