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 3kcu_1_B 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 0.000 176.657 176.600 0.096 0.000 0.988 29 K CA 0.000 56.342 56.287 0.091 0.000 0.838 29 K CB 0.000 32.542 32.500 0.070 0.000 1.064 30 H N 3.795 122.891 119.070 0.043 0.000 2.928 30 H HA 0.046 4.602 4.556 -0.000 0.000 0.338 30 H C -2.061 173.288 175.328 0.034 0.000 1.047 30 H CA -0.673 55.394 56.048 0.032 0.000 1.435 30 H CB 1.381 31.160 29.762 0.028 0.000 1.428 30 H HN -0.068 nan 8.280 nan 0.000 0.590 31 P HA -0.108 nan 4.420 nan 0.000 0.219 31 P C 1.667 179.057 177.300 0.150 0.000 1.154 31 P CA 0.270 63.423 63.100 0.088 0.000 0.826 31 P CB 0.434 32.123 31.700 -0.019 0.000 0.795 32 L N 0.317 121.685 121.223 0.241 0.000 2.072 32 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 32 L C 2.362 179.136 176.870 -0.160 0.000 1.079 32 L CA 1.877 56.708 54.840 -0.015 0.000 0.752 32 L CB -1.055 40.973 42.059 -0.050 0.000 0.906 32 L HN -0.191 nan 8.230 nan 0.000 0.436 33 K N -1.380 119.021 120.400 0.002 0.000 2.032 33 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 33 K C 1.910 178.571 176.600 0.102 0.000 1.048 33 K CA 2.080 58.386 56.287 0.032 0.000 0.927 33 K CB -0.270 32.267 32.500 0.062 0.000 0.712 33 K HN 0.298 nan 8.250 nan 0.000 0.441 34 T N 0.748 115.387 114.554 0.143 0.000 2.720 34 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 34 T C 1.364 176.176 174.700 0.188 0.000 1.037 34 T CA 1.488 63.688 62.100 0.166 0.000 1.144 34 T CB -0.376 68.602 68.868 0.183 0.000 0.864 34 T HN 0.287 nan 8.240 nan 0.000 0.444 35 F N 0.812 120.769 119.950 0.013 0.000 2.134 35 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 35 F C 1.936 177.790 175.800 0.091 0.000 1.097 35 F CA 0.983 58.992 58.000 0.016 0.000 1.264 35 F CB -0.449 38.510 39.000 -0.068 0.000 1.001 35 F HN 0.150 nan 8.300 nan 0.000 0.479 36 Y N 0.264 120.577 120.300 0.022 0.000 2.200 36 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 36 Y C 2.414 178.225 175.900 -0.147 0.000 1.137 36 Y CA 0.931 58.967 58.100 -0.106 0.000 1.163 36 Y CB -1.259 37.198 38.460 -0.005 0.000 0.988 36 Y HN 0.059 nan 8.280 nan 0.000 0.518 37 L N -0.978 120.303 121.223 0.095 0.000 2.201 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 37 L C 2.483 179.323 176.870 -0.050 0.000 1.105 37 L CA 0.988 55.837 54.840 0.015 0.000 0.775 37 L CB -0.595 41.506 42.059 0.071 0.000 0.913 37 L HN 0.147 nan 8.230 nan 0.000 0.440 38 A N 0.037 122.825 122.820 -0.053 0.000 1.935 38 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 38 A C 2.184 179.649 177.584 -0.198 0.000 1.178 38 A CA 0.725 52.718 52.037 -0.074 0.000 0.640 38 A CB -0.381 18.622 19.000 0.003 0.000 0.825 38 A HN 0.278 nan 8.150 nan 0.000 0.447 39 I N -0.012 120.364 120.570 -0.323 0.000 2.208 39 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 39 I C 2.549 178.485 176.117 -0.301 0.000 1.097 39 I CA 1.830 62.925 61.300 -0.341 0.000 1.363 39 I CB -0.562 37.213 38.000 -0.374 0.000 1.051 39 I HN 0.253 nan 8.210 nan 0.000 0.413 40 T N 0.687 115.041 114.554 -0.332 0.000 2.708 40 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 40 T C 2.061 176.276 174.700 -0.809 0.000 1.037 40 T CA 1.436 63.194 62.100 -0.570 0.000 1.146 40 T CB -0.355 68.200 68.868 -0.522 0.000 0.865 40 T HN 0.488 nan 8.240 nan 0.000 0.435 41 A N 1.439 123.995 122.820 -0.440 0.000 1.933 41 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 41 A C 2.635 180.134 177.584 -0.143 0.000 1.175 41 A CA 1.871 53.783 52.037 -0.207 0.000 0.628 41 A CB -1.391 17.604 19.000 -0.009 0.000 0.814 41 A HN 0.515 nan 8.150 nan 0.000 0.444 42 G N -0.521 108.184 108.800 -0.157 0.000 2.440 42 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 42 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 42 G C 1.507 176.321 174.900 -0.144 0.000 1.154 42 G CA 1.291 46.331 45.100 -0.100 0.000 0.767 42 G HN 0.329 nan 8.290 nan 0.000 0.552 43 V N 0.612 120.375 119.914 -0.252 0.000 2.295 43 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 43 V C 2.558 178.437 176.094 -0.358 0.000 1.049 43 V CA 1.416 63.516 62.300 -0.334 0.000 1.024 43 V CB -0.642 31.009 31.823 -0.287 0.000 0.648 43 V HN 0.258 nan 8.190 nan 0.000 0.447 44 F N -0.489 119.286 119.950 -0.293 0.000 2.126 44 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 44 F C 2.171 177.754 175.800 -0.362 0.000 1.096 44 F CA 1.193 59.013 58.000 -0.300 0.000 1.255 44 F CB -1.022 37.865 39.000 -0.188 0.000 0.997 44 F HN 0.140 nan 8.300 nan 0.000 0.479 45 I N -0.569 119.942 120.570 -0.098 0.000 2.439 45 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 45 I C 2.306 178.253 176.117 -0.284 0.000 1.139 45 I CA 1.147 62.331 61.300 -0.194 0.000 1.438 45 I CB -0.609 37.388 38.000 -0.006 0.000 1.085 45 I HN -0.080 nan 8.210 nan 0.000 0.427 46 S N 0.482 115.979 115.700 -0.338 0.000 2.368 46 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 46 S C 2.052 176.153 174.600 -0.831 0.000 1.030 46 S CA 1.674 59.484 58.200 -0.650 0.000 0.999 46 S CB -0.444 62.399 63.200 -0.595 0.000 0.844 46 S HN 0.450 nan 8.310 nan 0.000 0.459 47 I N 1.710 121.793 120.570 -0.811 0.000 2.208 47 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 47 I C 2.671 178.612 176.117 -0.293 0.000 1.097 47 I CA 1.133 62.117 61.300 -0.526 0.000 1.363 47 I CB -0.471 37.283 38.000 -0.410 0.000 1.051 47 I HN 0.274 nan 8.210 nan 0.000 0.413 48 A N 0.472 123.032 122.820 -0.434 0.000 1.883 48 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 48 A C 2.174 179.524 177.584 -0.391 0.000 1.186 48 A CA 1.724 53.372 52.037 -0.648 0.000 0.624 48 A CB -0.937 17.157 19.000 -1.511 0.000 0.822 48 A HN 0.365 nan 8.150 nan 0.000 0.444 49 F N -0.121 119.627 119.950 -0.338 0.000 2.259 49 F HA -0.052 4.474 4.527 -0.000 0.000 0.298 49 F C 2.471 178.374 175.800 0.172 0.000 1.088 49 F CA 0.643 58.706 58.000 0.106 0.000 1.358 49 F CB -0.498 38.630 39.000 0.214 0.000 1.040 49 F HN 0.025 nan 8.300 nan 0.000 0.505 50 V N -0.557 119.484 119.914 0.211 0.000 2.295 50 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 50 V C 2.330 178.721 176.094 0.495 0.000 1.049 50 V CA 1.656 64.201 62.300 0.408 0.000 1.024 50 V CB -0.819 31.243 31.823 0.398 0.000 0.648 50 V HN 0.234 nan 8.190 nan 0.000 0.447 51 F N 0.152 120.211 119.950 0.183 0.000 2.134 51 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 51 F C 2.375 178.288 175.800 0.189 0.000 1.097 51 F CA 1.674 59.761 58.000 0.146 0.000 1.264 51 F CB -0.989 38.030 39.000 0.032 0.000 1.001 51 F HN 0.348 nan 8.300 nan 0.000 0.479 52 Y N 0.297 120.745 120.300 0.247 0.000 2.181 52 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 52 Y C 2.297 178.261 175.900 0.107 0.000 1.146 52 Y CA 1.897 60.088 58.100 0.151 0.000 1.164 52 Y CB -0.394 38.291 38.460 0.375 0.000 0.982 52 Y HN -0.034 nan 8.280 nan 0.000 0.515 53 I N -0.026 120.691 120.570 0.245 0.000 2.226 53 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 53 I C 2.240 178.252 176.117 -0.175 0.000 1.100 53 I CA 1.827 63.041 61.300 -0.142 0.000 1.374 53 I CB -1.616 36.101 38.000 -0.472 0.000 1.057 53 I HN 0.296 nan 8.210 nan 0.000 0.413 54 T N 1.406 116.067 114.554 0.179 0.000 2.652 54 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 54 T C 1.995 176.775 174.700 0.133 0.000 1.039 54 T CA 1.810 64.116 62.100 0.344 0.000 1.153 54 T CB -0.296 68.875 68.868 0.504 0.000 0.863 54 T HN 0.462 nan 8.240 nan 0.000 0.428 55 A N 1.364 124.205 122.820 0.036 0.000 2.015 55 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 55 A C 2.381 179.867 177.584 -0.164 0.000 1.163 55 A CA 1.891 53.882 52.037 -0.076 0.000 0.646 55 A CB -0.772 18.102 19.000 -0.210 0.000 0.806 55 A HN 0.625 nan 8.150 nan 0.000 0.448 56 T N -3.665 110.723 114.554 -0.277 0.000 3.086 56 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 56 T C 0.516 175.100 174.700 -0.193 0.000 1.074 56 T CA 0.394 62.306 62.100 -0.313 0.000 0.988 56 T CB -0.453 68.081 68.868 -0.556 0.000 0.988 56 T HN 0.131 nan 8.240 nan 0.000 0.530 57 T N 2.586 117.069 114.554 -0.117 0.000 2.853 57 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 57 T C 1.385 176.076 174.700 -0.014 0.000 0.978 57 T CA 0.775 62.849 62.100 -0.043 0.000 1.152 57 T CB 0.226 69.131 68.868 0.061 0.000 0.914 57 T HN 0.728 nan 8.240 nan 0.000 0.539 58 G N 3.083 111.877 108.800 -0.010 0.000 2.143 58 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 58 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 58 G C 0.726 175.614 174.900 -0.019 0.000 0.991 58 G CA 0.449 45.548 45.100 -0.001 0.000 0.689 58 G HN 0.971 nan 8.290 nan 0.000 0.522 59 T N -2.306 112.221 114.554 -0.045 0.000 3.206 59 T HA 0.449 4.798 4.350 -0.000 0.000 0.253 59 T C 2.158 176.835 174.700 -0.039 0.000 1.042 59 T CA 1.011 63.077 62.100 -0.057 0.000 0.931 59 T CB 0.701 69.506 68.868 -0.106 0.000 1.029 59 T HN 1.069 nan 8.240 nan 0.000 0.564 60 G N 2.335 111.126 108.800 -0.015 0.000 2.479 60 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 60 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 60 G C 1.548 176.460 174.900 0.021 0.000 1.115 60 G CA 1.323 46.430 45.100 0.011 0.000 0.757 60 G HN 0.690 nan 8.290 nan 0.000 0.560 61 T N -2.749 111.811 114.554 0.010 0.000 3.069 61 T HA 0.478 4.828 4.350 -0.000 0.000 0.252 61 T C 0.944 175.651 174.700 0.011 0.000 1.053 61 T CA -0.313 61.795 62.100 0.014 0.000 0.964 61 T CB 0.062 68.936 68.868 0.010 0.000 1.005 61 T HN 0.092 nan 8.240 nan 0.000 0.532 62 M N 2.068 121.669 119.600 0.001 0.000 2.291 62 M HA 0.407 4.887 4.480 -0.000 0.000 0.324 62 M C -2.306 174.004 176.300 0.017 0.000 1.148 62 M CA -2.277 53.020 55.300 -0.004 0.000 1.104 62 M CB 0.683 33.263 32.600 -0.033 0.000 1.483 62 M HN -0.125 nan 8.290 nan 0.000 0.467 63 P HA -0.087 nan 4.420 nan 0.000 0.262 63 P C 0.087 177.433 177.300 0.076 0.000 1.182 63 P CA 0.313 63.448 63.100 0.059 0.000 0.761 63 P CB 0.158 31.883 31.700 0.043 0.000 0.795 64 F N 3.949 123.889 119.950 -0.018 0.000 2.085 64 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 64 F C 2.080 177.863 175.800 -0.028 0.000 1.096 64 F CA 2.567 60.554 58.000 -0.021 0.000 1.227 64 F CB -0.620 38.372 39.000 -0.014 0.000 0.983 64 F HN 0.389 nan 8.300 nan 0.000 0.482 65 G N -0.127 108.788 108.800 0.191 0.000 2.403 65 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 65 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 65 G C 1.496 176.364 174.900 -0.053 0.000 1.154 65 G CA 0.778 45.931 45.100 0.088 0.000 0.784 65 G HN 0.267 nan 8.290 nan 0.000 0.538 66 M N 1.360 120.934 119.600 -0.043 0.000 2.086 66 M HA 0.064 4.544 4.480 -0.000 0.000 0.261 66 M C 3.017 179.246 176.300 -0.118 0.000 1.067 66 M CA 1.364 56.626 55.300 -0.064 0.000 1.116 66 M CB -1.328 31.249 32.600 -0.038 0.000 1.348 66 M HN 0.301 nan 8.290 nan 0.000 0.407 67 A N 0.385 123.110 122.820 -0.159 0.000 1.877 67 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 67 A C 2.230 179.649 177.584 -0.275 0.000 1.186 67 A CA 1.485 53.394 52.037 -0.213 0.000 0.620 67 A CB -0.424 18.440 19.000 -0.227 0.000 0.822 67 A HN 0.313 nan 8.150 nan 0.000 0.443 68 K N -0.507 119.688 120.400 -0.342 0.000 2.097 68 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 68 K C 1.875 178.372 176.600 -0.171 0.000 1.050 68 K CA 1.158 57.272 56.287 -0.289 0.000 0.938 68 K CB -0.893 31.366 32.500 -0.401 0.000 0.718 68 K HN 0.481 nan 8.250 nan 0.000 0.442 69 L N 1.008 122.137 121.223 -0.157 0.000 2.017 69 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 69 L C 2.088 178.884 176.870 -0.124 0.000 1.073 69 L CA 1.434 56.202 54.840 -0.120 0.000 0.745 69 L CB -0.623 41.385 42.059 -0.086 0.000 0.894 69 L HN -0.144 nan 8.230 nan 0.000 0.432 70 V N 0.592 120.424 119.914 -0.138 0.000 2.287 70 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 70 V C 2.684 178.658 176.094 -0.199 0.000 1.053 70 V CA 1.969 64.178 62.300 -0.153 0.000 1.027 70 V CB -1.763 29.971 31.823 -0.148 0.000 0.646 70 V HN 0.665 nan 8.190 nan 0.000 0.447 71 G N -0.182 108.481 108.800 -0.229 0.000 2.469 71 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 71 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 71 G C 1.594 176.515 174.900 0.035 0.000 1.150 71 G CA 1.087 46.051 45.100 -0.227 0.000 0.763 71 G HN 0.614 nan 8.290 nan 0.000 0.561 72 G N 0.829 109.616 108.800 -0.021 0.000 2.402 72 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 72 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 72 G C 1.776 176.616 174.900 -0.100 0.000 1.162 72 G CA 0.701 45.735 45.100 -0.110 0.000 0.777 72 G HN 0.442 nan 8.290 nan 0.000 0.539 73 I N 0.518 121.020 120.570 -0.114 0.000 2.208 73 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 73 I C 2.812 178.837 176.117 -0.154 0.000 1.097 73 I CA 0.755 61.990 61.300 -0.108 0.000 1.363 73 I CB -0.314 37.629 38.000 -0.095 0.000 1.051 73 I HN 0.192 nan 8.210 nan 0.000 0.413 74 C N 0.101 119.219 119.300 -0.302 0.000 2.429 74 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 74 C C 2.716 177.553 174.990 -0.256 0.000 1.262 74 C CA 0.511 59.130 59.018 -0.666 0.000 1.733 74 C CB -1.163 25.697 27.740 -1.467 0.000 2.010 74 C HN 0.512 nan 8.230 nan 0.000 0.483 75 F N 2.751 122.556 119.950 -0.241 0.000 2.161 75 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 75 F C 2.663 178.366 175.800 -0.162 0.000 1.089 75 F CA 1.908 59.803 58.000 -0.175 0.000 1.282 75 F CB -0.246 38.568 39.000 -0.310 0.000 1.010 75 F HN 0.314 nan 8.300 nan 0.000 0.485 76 S N 0.339 116.073 115.700 0.057 0.000 2.440 76 S HA -0.263 4.207 4.470 -0.000 0.000 0.240 76 S C 2.004 176.544 174.600 -0.100 0.000 1.014 76 S CA 1.199 59.397 58.200 -0.004 0.000 0.980 76 S CB -1.153 62.020 63.200 -0.044 0.000 0.775 76 S HN 0.458 nan 8.310 nan 0.000 0.499 77 L N 2.866 124.031 121.223 -0.098 0.000 2.064 77 L HA -0.043 4.297 4.340 -0.000 0.000 0.216 77 L C 2.402 179.134 176.870 -0.231 0.000 1.077 77 L CA 2.173 56.937 54.840 -0.127 0.000 0.766 77 L CB -1.519 40.548 42.059 0.015 0.000 0.890 77 L HN 0.377 nan 8.230 nan 0.000 0.435 78 G N -0.721 107.898 108.800 -0.301 0.000 2.446 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 78 G C 1.564 176.355 174.900 -0.181 0.000 1.168 78 G CA 0.991 45.903 45.100 -0.313 0.000 0.771 78 G HN 0.425 nan 8.290 nan 0.000 0.551 79 L N 0.650 121.801 121.223 -0.119 0.000 2.109 79 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 79 L C 2.696 179.524 176.870 -0.069 0.000 1.086 79 L CA 0.993 55.815 54.840 -0.031 0.000 0.760 79 L CB -0.367 41.717 42.059 0.040 0.000 0.910 79 L HN 0.254 nan 8.230 nan 0.000 0.437 80 I N -1.432 119.057 120.570 -0.134 0.000 2.163 80 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 80 I C 2.238 178.222 176.117 -0.222 0.000 1.085 80 I CA 0.800 61.996 61.300 -0.173 0.000 1.347 80 I CB -0.361 37.501 38.000 -0.229 0.000 1.044 80 I HN 0.244 nan 8.210 nan 0.000 0.408 81 L N 0.371 121.380 121.223 -0.357 0.000 1.989 81 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 81 L C 2.709 179.338 176.870 -0.401 0.000 1.071 81 L CA 1.823 56.260 54.840 -0.671 0.000 0.749 81 L CB -1.231 40.055 42.059 -1.289 0.000 0.890 81 L HN 0.384 nan 8.230 nan 0.000 0.431 82 C N -1.709 117.557 119.300 -0.057 0.000 2.413 82 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 82 C C 2.804 177.876 174.990 0.138 0.000 1.228 82 C CA 0.949 60.106 59.018 0.231 0.000 1.731 82 C CB -0.760 27.098 27.740 0.198 0.000 2.042 82 C HN 0.404 nan 8.230 nan 0.000 0.468 83 V N 0.211 120.163 119.914 0.063 0.000 2.323 83 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 83 V C 2.386 178.485 176.094 0.008 0.000 1.041 83 V CA 1.878 64.218 62.300 0.068 0.000 1.025 83 V CB -0.719 31.136 31.823 0.053 0.000 0.656 83 V HN 0.445 nan 8.190 nan 0.000 0.451 84 V N -0.798 119.088 119.914 -0.047 0.000 2.343 84 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 84 V C 2.213 178.294 176.094 -0.021 0.000 1.051 84 V CA 2.219 64.481 62.300 -0.063 0.000 1.036 84 V CB -0.582 31.179 31.823 -0.103 0.000 0.654 84 V HN 0.669 nan 8.190 nan 0.000 0.451 85 C N 0.260 119.570 119.300 0.016 0.000 2.697 85 C HA 0.489 4.949 4.460 -0.000 0.000 0.267 85 C C 1.824 176.895 174.990 0.134 0.000 1.278 85 C CA -0.058 59.016 59.018 0.093 0.000 1.708 85 C CB -0.960 26.896 27.740 0.193 0.000 1.860 85 C HN 0.821 nan 8.230 nan 0.000 0.589 86 G N 1.268 110.145 108.800 0.127 0.000 2.246 86 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.273 86 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.273 86 G C 0.115 175.103 174.900 0.148 0.000 1.055 86 G CA 0.307 45.487 45.100 0.132 0.000 0.851 86 G HN 0.905 nan 8.290 nan 0.000 0.500 87 A N -0.646 122.287 122.820 0.188 0.000 2.287 87 A HA 0.622 4.942 4.320 -0.000 0.000 0.273 87 A C 0.277 177.937 177.584 0.127 0.000 1.091 87 A CA -0.020 52.094 52.037 0.127 0.000 0.817 87 A CB 0.666 19.709 19.000 0.071 0.000 1.069 87 A HN 0.302 nan 8.150 nan 0.000 0.492 88 D N 0.970 121.426 120.400 0.094 0.000 2.454 88 D HA 0.393 5.033 4.640 -0.000 0.000 0.225 88 D C -1.457 174.921 176.300 0.130 0.000 1.081 88 D CA -0.152 53.923 54.000 0.125 0.000 0.864 88 D CB 0.802 41.686 40.800 0.139 0.000 1.040 88 D HN 0.293 nan 8.370 nan 0.000 0.517 89 L N 5.600 126.912 121.223 0.147 0.000 2.257 89 L HA 0.360 4.700 4.340 -0.000 0.000 0.290 89 L C -0.363 176.626 176.870 0.198 0.000 1.044 89 L CA -0.664 54.282 54.840 0.176 0.000 0.810 89 L CB 0.643 42.805 42.059 0.172 0.000 1.193 89 L HN 0.211 nan 8.230 nan 0.000 0.425 90 F N 6.123 126.107 119.950 0.056 0.000 2.232 90 F HA -0.057 4.469 4.527 -0.000 0.000 0.421 90 F C 1.540 177.239 175.800 -0.167 0.000 0.928 90 F CA 1.474 59.444 58.000 -0.051 0.000 1.008 90 F CB -0.288 38.712 39.000 0.000 0.000 0.821 90 F HN 0.964 nan 8.300 nan 0.000 0.504 91 T N 0.095 114.223 114.554 -0.709 0.000 8.285 91 T HA -0.358 3.992 4.350 -0.000 0.000 0.317 91 T C 1.442 176.002 174.700 -0.234 0.000 2.029 91 T CA 1.730 63.398 62.100 -0.720 0.000 3.092 91 T CB -2.444 65.672 68.868 -1.254 0.000 2.254 91 T HN 1.351 nan 8.240 nan 0.000 1.172 92 S N 1.375 117.020 115.700 -0.092 0.000 2.419 92 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 92 S C 1.846 176.463 174.600 0.028 0.000 1.016 92 S CA 1.626 59.831 58.200 0.009 0.000 0.974 92 S CB -0.961 62.287 63.200 0.080 0.000 0.786 92 S HN 1.523 nan 8.310 nan 0.000 0.492 93 T N -1.759 112.812 114.554 0.027 0.000 3.145 93 T HA 0.352 4.702 4.350 -0.000 0.000 0.255 93 T C 1.292 175.998 174.700 0.010 0.000 1.039 93 T CA 0.228 62.325 62.100 -0.005 0.000 0.928 93 T CB 0.182 69.043 68.868 -0.011 0.000 1.029 93 T HN 0.150 nan 8.240 nan 0.000 0.554 94 V N 1.717 121.663 119.914 0.053 0.000 2.324 94 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 94 V C 2.319 178.422 176.094 0.015 0.000 1.060 94 V CA 1.810 64.166 62.300 0.095 0.000 1.042 94 V CB -0.585 31.351 31.823 0.188 0.000 0.650 94 V HN 0.650 nan 8.190 nan 0.000 0.450 95 L N -0.891 120.332 121.223 -0.001 0.000 2.083 95 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 95 L C 2.374 179.297 176.870 0.087 0.000 1.083 95 L CA 1.588 56.403 54.840 -0.041 0.000 0.752 95 L CB -0.561 41.456 42.059 -0.071 0.000 0.899 95 L HN 0.316 nan 8.230 nan 0.000 0.433 96 I N -0.910 119.706 120.570 0.076 0.000 2.252 96 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 96 I C 2.403 178.509 176.117 -0.018 0.000 1.102 96 I CA 1.045 62.333 61.300 -0.020 0.000 1.385 96 I CB -0.612 37.106 38.000 -0.470 0.000 1.064 96 I HN -0.079 nan 8.210 nan 0.000 0.414 97 V N -0.111 119.787 119.914 -0.027 0.000 2.332 97 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 97 V C 2.477 178.546 176.094 -0.040 0.000 1.055 97 V CA 1.563 63.853 62.300 -0.015 0.000 1.038 97 V CB -0.623 31.206 31.823 0.009 0.000 0.651 97 V HN 0.271 nan 8.190 nan 0.000 0.450 98 V N 0.218 120.081 119.914 -0.085 0.000 2.358 98 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 98 V C 2.680 178.711 176.094 -0.104 0.000 1.047 98 V CA 1.920 64.112 62.300 -0.181 0.000 1.035 98 V CB -1.006 30.593 31.823 -0.374 0.000 0.658 98 V HN 0.559 nan 8.190 nan 0.000 0.452 99 A N -0.437 122.386 122.820 0.006 0.000 1.969 99 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 99 A C 2.186 179.800 177.584 0.050 0.000 1.169 99 A CA 1.623 53.718 52.037 0.097 0.000 0.635 99 A CB -0.398 18.808 19.000 0.343 0.000 0.810 99 A HN 0.524 nan 8.150 nan 0.000 0.445 100 K N -0.641 119.776 120.400 0.029 0.000 2.555 100 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 100 K C 0.985 177.588 176.600 0.005 0.000 1.032 100 K CA 0.594 56.893 56.287 0.020 0.000 1.004 100 K CB -0.021 32.492 32.500 0.021 0.000 0.804 100 K HN 0.420 nan 8.250 nan 0.000 0.496 101 A N 0.064 122.878 122.820 -0.010 0.000 2.589 101 A HA 0.171 4.491 4.320 -0.000 0.000 0.283 101 A C 0.283 177.851 177.584 -0.028 0.000 1.187 101 A CA -0.338 51.689 52.037 -0.016 0.000 0.957 101 A CB 0.241 19.231 19.000 -0.017 0.000 1.175 101 A HN 0.075 nan 8.150 nan 0.000 0.532 102 S N -0.748 114.934 115.700 -0.030 0.000 3.477 102 S HA -0.208 4.262 4.470 -0.000 0.000 0.357 102 S C 1.436 175.990 174.600 -0.076 0.000 1.083 102 S CA 1.456 59.624 58.200 -0.052 0.000 1.042 102 S CB -1.892 61.267 63.200 -0.068 0.000 0.911 102 S HN 2.401 nan 8.310 nan 0.000 0.490 103 G N 0.358 109.128 108.800 -0.050 0.000 2.153 103 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 103 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 103 G C 0.064 175.096 174.900 0.220 0.000 0.994 103 G CA 0.494 45.621 45.100 0.045 0.000 0.698 103 G HN 0.690 nan 8.290 nan 0.000 0.521 104 R N -0.209 120.332 120.500 0.068 0.000 4.048 104 R HA 0.676 5.016 4.340 -0.000 0.000 0.290 104 R C 0.267 176.592 176.300 0.043 0.000 1.519 104 R CA -0.042 56.093 56.100 0.058 0.000 1.446 104 R CB 0.375 30.668 30.300 -0.011 0.000 1.455 104 R HN 0.517 nan 8.270 nan 0.000 0.706 105 I N -0.651 119.964 120.570 0.075 0.000 2.994 105 I HA 0.364 4.534 4.170 -0.000 0.000 0.306 105 I C -0.297 175.812 176.117 -0.013 0.000 1.195 105 I CA -0.727 60.583 61.300 0.017 0.000 1.001 105 I CB 2.590 40.586 38.000 -0.006 0.000 1.244 105 I HN 0.224 nan 8.210 nan 0.000 0.437 106 T N 0.046 114.568 114.554 -0.054 0.000 2.912 106 T HA 0.306 4.656 4.350 -0.000 0.000 0.280 106 T C 0.553 175.199 174.700 -0.090 0.000 0.989 106 T CA -0.282 61.761 62.100 -0.095 0.000 0.995 106 T CB 1.057 69.910 68.868 -0.025 0.000 1.077 106 T HN 0.717 nan 8.240 nan 0.000 0.531 107 W N 0.784 122.068 121.300 -0.027 0.000 2.355 107 W HA 0.095 4.755 4.660 -0.000 0.000 0.309 107 W C 2.768 179.194 176.519 -0.155 0.000 1.206 107 W CA 1.090 58.397 57.345 -0.064 0.000 1.284 107 W CB -0.917 28.506 29.460 -0.061 0.000 1.145 107 W HN 0.956 nan 8.180 nan 0.000 0.502 108 G N -0.277 108.588 108.800 0.108 0.000 2.475 108 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 108 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 108 G C 1.451 176.301 174.900 -0.083 0.000 1.125 108 G CA 0.970 46.060 45.100 -0.016 0.000 0.755 108 G HN 0.179 nan 8.290 nan 0.000 0.565 109 Q N -0.023 119.739 119.800 -0.064 0.000 2.119 109 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 109 Q C 2.771 178.690 176.000 -0.135 0.000 0.972 109 Q CA 0.569 56.325 55.803 -0.078 0.000 0.847 109 Q CB -0.323 28.385 28.738 -0.050 0.000 0.903 109 Q HN 0.517 nan 8.270 nan 0.000 0.433 110 L N -0.223 120.891 121.223 -0.181 0.000 2.093 110 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 110 L C 1.989 178.455 176.870 -0.674 0.000 1.085 110 L CA 1.116 55.801 54.840 -0.257 0.000 0.755 110 L CB -0.447 41.511 42.059 -0.169 0.000 0.904 110 L HN 0.052 nan 8.230 nan 0.000 0.435 111 A N -0.323 121.949 122.820 -0.914 0.000 2.307 111 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 111 A C 2.167 179.428 177.584 -0.538 0.000 1.228 111 A CA 0.136 51.310 52.037 -1.438 0.000 0.857 111 A CB -0.301 18.054 19.000 -1.076 0.000 0.897 111 A HN 0.315 nan 8.150 nan 0.000 0.495 112 K N 1.742 121.964 120.400 -0.296 0.000 2.049 112 K HA -0.268 4.052 4.320 -0.000 0.000 0.219 112 K C 0.608 177.223 176.600 0.025 0.000 1.056 112 K CA 2.327 58.561 56.287 -0.089 0.000 0.946 112 K CB -0.292 32.179 32.500 -0.048 0.000 0.723 112 K HN 0.590 nan 8.250 nan 0.000 0.453 113 N N -1.211 117.557 118.700 0.114 0.000 2.401 113 N HA 0.026 4.766 4.740 -0.000 0.000 0.264 113 N C 0.264 176.048 175.510 0.456 0.000 1.238 113 N CA -0.443 52.752 53.050 0.241 0.000 0.889 113 N CB -0.227 38.389 38.487 0.216 0.000 1.196 113 N HN 0.236 nan 8.380 nan 0.000 0.511 114 W N 0.375 121.808 121.300 0.220 0.000 2.388 114 W HA 0.128 4.788 4.660 -0.000 0.000 0.294 114 W C 1.685 178.408 176.519 0.340 0.000 1.212 114 W CA 0.065 57.628 57.345 0.364 0.000 1.271 114 W CB -0.669 29.022 29.460 0.384 0.000 1.126 114 W HN 0.275 nan 8.180 nan 0.000 0.535 115 L N 1.227 122.710 121.223 0.433 0.000 2.027 115 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 115 L C 2.168 179.248 176.870 0.350 0.000 1.074 115 L CA 2.241 57.257 54.840 0.293 0.000 0.745 115 L CB -1.340 40.824 42.059 0.175 0.000 0.898 115 L HN -0.102 nan 8.230 nan 0.000 0.433 116 N N -0.435 118.466 118.700 0.334 0.000 2.069 116 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 116 N C 1.748 177.525 175.510 0.445 0.000 1.031 116 N CA 2.043 55.318 53.050 0.375 0.000 0.852 116 N CB -0.354 38.307 38.487 0.290 0.000 1.018 116 N HN 0.276 nan 8.380 nan 0.000 0.423 117 V N 0.113 120.272 119.914 0.408 0.000 2.358 117 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 117 V C 1.999 178.279 176.094 0.309 0.000 1.047 117 V CA 1.542 64.056 62.300 0.357 0.000 1.035 117 V CB -0.856 31.206 31.823 0.397 0.000 0.658 117 V HN 0.323 nan 8.190 nan 0.000 0.452 118 Y N -0.103 120.286 120.300 0.149 0.000 2.181 118 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 118 Y C 2.255 178.206 175.900 0.085 0.000 1.146 118 Y CA 2.038 60.078 58.100 -0.101 0.000 1.164 118 Y CB -0.332 37.918 38.460 -0.351 0.000 0.982 118 Y HN 0.281 nan 8.280 nan 0.000 0.515 119 F N 0.158 120.226 119.950 0.196 0.000 2.206 119 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 119 F C 2.266 178.164 175.800 0.163 0.000 1.090 119 F CA 1.365 59.472 58.000 0.179 0.000 1.323 119 F CB -0.917 38.244 39.000 0.268 0.000 1.028 119 F HN 0.015 nan 8.300 nan 0.000 0.492 120 G N 0.265 109.119 108.800 0.090 0.000 2.433 120 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 120 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 120 G C 1.563 176.281 174.900 -0.302 0.000 1.186 120 G CA 0.998 45.890 45.100 -0.346 0.000 0.779 120 G HN 0.463 nan 8.290 nan 0.000 0.543 121 N N -0.057 118.558 118.700 -0.142 0.000 2.060 121 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 121 N C 2.104 177.523 175.510 -0.152 0.000 1.028 121 N CA 1.282 54.256 53.050 -0.126 0.000 0.861 121 N CB -0.186 38.249 38.487 -0.088 0.000 1.029 121 N HN 0.256 nan 8.380 nan 0.000 0.428 122 L N 1.175 122.280 121.223 -0.197 0.000 2.017 122 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 122 L C 2.064 178.853 176.870 -0.136 0.000 1.073 122 L CA 1.332 56.089 54.840 -0.138 0.000 0.745 122 L CB -0.563 41.444 42.059 -0.087 0.000 0.894 122 L HN -0.043 nan 8.230 nan 0.000 0.432 123 V N 0.388 120.127 119.914 -0.291 0.000 2.287 123 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 123 V C 2.627 178.633 176.094 -0.146 0.000 1.053 123 V CA 1.936 64.078 62.300 -0.264 0.000 1.027 123 V CB -1.697 29.879 31.823 -0.412 0.000 0.646 123 V HN 0.664 nan 8.190 nan 0.000 0.447 124 G N -0.621 108.077 108.800 -0.170 0.000 2.421 124 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 124 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 124 G C 1.790 176.706 174.900 0.027 0.000 1.171 124 G CA 1.115 46.155 45.100 -0.101 0.000 0.775 124 G HN 0.623 nan 8.290 nan 0.000 0.543 125 A N 0.668 123.519 122.820 0.051 0.000 1.883 125 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 125 A C 2.459 180.191 177.584 0.247 0.000 1.186 125 A CA 1.453 53.609 52.037 0.198 0.000 0.624 125 A CB -0.503 18.608 19.000 0.186 0.000 0.822 125 A HN 0.353 nan 8.150 nan 0.000 0.444 126 L N -0.682 120.612 121.223 0.118 0.000 2.083 126 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 126 L C 2.559 179.485 176.870 0.094 0.000 1.083 126 L CA 0.883 55.772 54.840 0.081 0.000 0.752 126 L CB -0.555 41.527 42.059 0.039 0.000 0.899 126 L HN 0.388 nan 8.230 nan 0.000 0.433 127 L N -1.426 119.854 121.223 0.094 0.000 2.083 127 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 127 L C 2.495 179.458 176.870 0.155 0.000 1.083 127 L CA 1.366 56.259 54.840 0.089 0.000 0.752 127 L CB -0.455 41.640 42.059 0.059 0.000 0.899 127 L HN 0.167 nan 8.230 nan 0.000 0.433 128 F N -0.426 119.592 119.950 0.113 0.000 2.293 128 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 128 F C 2.208 178.208 175.800 0.333 0.000 1.089 128 F CA 0.812 58.927 58.000 0.192 0.000 1.377 128 F CB -0.017 39.089 39.000 0.176 0.000 1.051 128 F HN -0.270 nan 8.300 nan 0.000 0.511 129 V N 0.146 120.299 119.914 0.400 0.000 2.255 129 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 129 V C 2.370 178.516 176.094 0.086 0.000 1.051 129 V CA 1.896 64.286 62.300 0.149 0.000 1.018 129 V CB -0.822 30.959 31.823 -0.070 0.000 0.641 129 V HN 0.362 nan 8.190 nan 0.000 0.445 130 L N -0.339 120.913 121.223 0.048 0.000 2.042 130 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 130 L C 2.165 179.046 176.870 0.018 0.000 1.076 130 L CA 2.047 56.907 54.840 0.033 0.000 0.749 130 L CB -0.657 41.403 42.059 0.002 0.000 0.893 130 L HN 0.324 nan 8.230 nan 0.000 0.432 131 L N -1.311 119.865 121.223 -0.078 0.000 2.072 131 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 131 L C 2.281 179.019 176.870 -0.220 0.000 1.079 131 L CA 1.668 56.392 54.840 -0.194 0.000 0.752 131 L CB -0.524 41.333 42.059 -0.337 0.000 0.906 131 L HN 0.221 nan 8.230 nan 0.000 0.436 132 M N -1.214 118.265 119.600 -0.201 0.000 2.159 132 M HA -0.271 4.209 4.480 -0.000 0.000 0.263 132 M C 2.163 178.449 176.300 -0.023 0.000 1.063 132 M CA 1.549 56.796 55.300 -0.088 0.000 1.110 132 M CB -1.779 30.945 32.600 0.207 0.000 1.374 132 M HN 0.612 nan 8.290 nan 0.000 0.411 133 W N 0.929 122.149 121.300 -0.133 0.000 2.358 133 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 133 W C 1.697 178.121 176.519 -0.158 0.000 1.208 133 W CA 1.045 58.287 57.345 -0.171 0.000 1.274 133 W CB -0.277 29.054 29.460 -0.216 0.000 1.138 133 W HN 0.156 nan 8.180 nan 0.000 0.515 134 L N 1.543 122.617 121.223 -0.249 0.000 2.291 134 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 134 L C 2.801 179.480 176.870 -0.318 0.000 1.120 134 L CA 1.448 56.097 54.840 -0.319 0.000 0.799 134 L CB -0.885 41.083 42.059 -0.152 0.000 0.925 134 L HN -0.020 nan 8.230 nan 0.000 0.446 135 S N -0.231 115.300 115.700 -0.283 0.000 2.474 135 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 135 S C 1.734 176.159 174.600 -0.291 0.000 0.997 135 S CA 0.659 58.702 58.200 -0.263 0.000 0.949 135 S CB -0.283 62.764 63.200 -0.255 0.000 0.766 135 S HN 0.554 nan 8.310 nan 0.000 0.517 136 G N 0.984 109.567 108.800 -0.361 0.000 2.168 136 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.263 136 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.263 136 G C 0.503 175.251 174.900 -0.253 0.000 0.977 136 G CA 0.735 45.654 45.100 -0.302 0.000 0.659 136 G HN 0.600 nan 8.290 nan 0.000 0.533 137 E N 0.022 120.023 120.200 -0.332 0.000 2.209 137 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 137 E C 2.010 178.327 176.600 -0.472 0.000 0.993 137 E CA 2.068 58.131 56.400 -0.563 0.000 0.819 137 E CB -0.434 28.720 29.700 -0.909 0.000 0.745 137 E HN 1.032 nan 8.360 nan 0.000 0.477 138 Y N -1.056 119.067 120.300 -0.294 0.000 2.465 138 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 138 Y C 1.433 177.396 175.900 0.106 0.000 1.150 138 Y CA 0.885 59.024 58.100 0.064 0.000 1.293 138 Y CB -0.345 38.112 38.460 -0.006 0.000 0.977 138 Y HN 0.036 nan 8.280 nan 0.000 0.556 139 M N 0.450 119.744 119.600 -0.509 0.000 2.556 139 M HA 0.075 4.555 4.480 -0.000 0.000 0.245 139 M C 0.384 176.606 176.300 -0.129 0.000 1.128 139 M CA 0.301 55.382 55.300 -0.366 0.000 1.069 139 M CB -1.083 31.269 32.600 -0.414 0.000 1.469 139 M HN 0.091 nan 8.290 nan 0.000 0.494 140 T N 2.013 116.500 114.554 -0.111 0.000 2.946 140 T HA 0.175 4.525 4.350 -0.000 0.000 0.312 140 T C 0.916 175.662 174.700 0.076 0.000 1.066 140 T CA 0.899 62.969 62.100 -0.050 0.000 1.138 140 T CB 0.267 69.051 68.868 -0.141 0.000 1.014 140 T HN 0.519 nan 8.240 nan 0.000 0.544 141 A N 3.727 126.575 122.820 0.046 0.000 2.791 141 A HA -0.212 4.108 4.320 -0.000 0.000 0.292 141 A C 1.047 178.654 177.584 0.038 0.000 1.487 141 A CA 0.872 52.943 52.037 0.058 0.000 0.760 141 A CB -2.463 16.602 19.000 0.108 0.000 1.031 141 A HN 1.265 nan 8.150 nan 0.000 0.503 142 N N -2.712 115.990 118.700 0.002 0.000 2.754 142 N HA -0.042 4.698 4.740 -0.000 0.000 0.248 142 N C 1.650 177.139 175.510 -0.035 0.000 1.093 142 N CA 2.880 55.915 53.050 -0.024 0.000 0.699 142 N CB -1.274 37.199 38.487 -0.024 0.000 1.016 142 N HN 2.501 nan 8.380 nan 0.000 0.552 143 G N -1.636 107.176 108.800 0.020 0.000 2.199 143 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 143 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 143 G C 0.739 175.763 174.900 0.207 0.000 0.982 143 G CA 0.619 45.792 45.100 0.121 0.000 0.632 143 G HN 0.467 nan 8.290 nan 0.000 0.529 144 Q N -1.068 118.810 119.800 0.131 0.000 2.226 144 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 144 Q C 2.013 178.139 176.000 0.210 0.000 0.975 144 Q CA 1.723 57.606 55.803 0.133 0.000 0.866 144 Q CB -0.181 28.607 28.738 0.082 0.000 0.915 144 Q HN 0.849 nan 8.270 nan 0.000 0.440 145 W N 0.916 122.270 121.300 0.091 0.000 2.379 145 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 145 W C 2.203 178.811 176.519 0.148 0.000 1.200 145 W CA 1.999 59.406 57.345 0.103 0.000 1.297 145 W CB -0.509 29.002 29.460 0.085 0.000 1.140 145 W HN 0.185 nan 8.180 nan 0.000 0.507 146 G N 0.344 109.503 108.800 0.599 0.000 2.402 146 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.216 146 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.216 146 G C 1.335 176.428 174.900 0.322 0.000 1.162 146 G CA 1.050 46.434 45.100 0.473 0.000 0.777 146 G HN 0.280 nan 8.290 nan 0.000 0.539 147 L N 1.368 122.830 121.223 0.398 0.000 2.042 147 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 147 L C 2.311 179.237 176.870 0.093 0.000 1.076 147 L CA 2.106 57.082 54.840 0.226 0.000 0.749 147 L CB -0.681 41.468 42.059 0.151 0.000 0.893 147 L HN 0.215 nan 8.230 nan 0.000 0.432 148 N N -0.504 118.212 118.700 0.027 0.000 2.104 148 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 148 N C 1.783 177.226 175.510 -0.111 0.000 1.024 148 N CA 1.900 54.911 53.050 -0.065 0.000 0.853 148 N CB -0.326 38.057 38.487 -0.172 0.000 1.008 148 N HN 0.286 nan 8.380 nan 0.000 0.424 149 V N 1.353 121.152 119.914 -0.191 0.000 2.261 149 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 149 V C 2.533 178.541 176.094 -0.144 0.000 1.047 149 V CA 1.309 63.486 62.300 -0.205 0.000 1.015 149 V CB -0.608 31.087 31.823 -0.214 0.000 0.642 149 V HN 0.290 nan 8.190 nan 0.000 0.446 150 L N -0.461 120.668 121.223 -0.157 0.000 1.997 150 L HA -0.339 4.001 4.340 -0.000 0.000 0.216 150 L C 2.725 179.560 176.870 -0.058 0.000 1.074 150 L CA 2.114 56.772 54.840 -0.303 0.000 0.763 150 L CB -0.659 40.981 42.059 -0.698 0.000 0.890 150 L HN 0.395 nan 8.230 nan 0.000 0.434 151 Q N -1.259 118.604 119.800 0.106 0.000 2.167 151 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 151 Q C 2.156 178.278 176.000 0.204 0.000 0.970 151 Q CA 1.777 57.747 55.803 0.278 0.000 0.855 151 Q CB -0.102 28.786 28.738 0.249 0.000 0.911 151 Q HN 0.512 nan 8.270 nan 0.000 0.438 152 T N 0.816 115.429 114.554 0.099 0.000 2.701 152 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 152 T C 1.955 176.712 174.700 0.096 0.000 1.040 152 T CA 1.175 63.327 62.100 0.086 0.000 1.147 152 T CB -0.301 68.562 68.868 -0.007 0.000 0.865 152 T HN 0.379 nan 8.240 nan 0.000 0.426 153 A N 1.581 124.405 122.820 0.006 0.000 1.908 153 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 153 A C 2.096 179.736 177.584 0.092 0.000 1.181 153 A CA 2.261 54.294 52.037 -0.006 0.000 0.627 153 A CB -0.911 18.030 19.000 -0.098 0.000 0.818 153 A HN 0.522 nan 8.150 nan 0.000 0.445 154 D N -1.689 118.824 120.400 0.188 0.000 2.097 154 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 154 D C 1.874 178.341 176.300 0.278 0.000 0.984 154 D CA 1.448 55.618 54.000 0.283 0.000 0.826 154 D CB -0.382 40.723 40.800 0.509 0.000 0.973 154 D HN 0.606 nan 8.370 nan 0.000 0.460 155 H N 0.652 119.838 119.070 0.194 0.000 2.394 155 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 155 H C 1.465 176.773 175.328 -0.034 0.000 1.113 155 H CA 1.521 57.650 56.048 0.134 0.000 1.277 155 H CB 0.196 30.044 29.762 0.142 0.000 1.370 155 H HN 0.162 nan 8.280 nan 0.000 0.506 156 K N 0.597 121.021 120.400 0.040 0.000 2.439 156 K HA -0.016 4.304 4.320 -0.000 0.000 0.197 156 K C 1.647 178.174 176.600 -0.122 0.000 1.041 156 K CA 0.805 57.090 56.287 -0.004 0.000 0.970 156 K CB 0.377 32.998 32.500 0.202 0.000 0.773 156 K HN 0.252 nan 8.250 nan 0.000 0.479 157 V N -2.494 117.304 119.914 -0.194 0.000 3.177 157 V HA 0.172 4.292 4.120 -0.000 0.000 0.342 157 V C 0.159 175.971 176.094 -0.469 0.000 1.379 157 V CA -0.067 62.095 62.300 -0.230 0.000 1.191 157 V CB -0.525 31.216 31.823 -0.137 0.000 1.167 157 V HN 0.159 nan 8.190 nan 0.000 0.471 158 H N -0.757 118.108 119.070 -0.341 0.000 2.581 158 H HA 0.428 4.984 4.556 -0.000 0.000 0.275 158 H C 0.199 175.364 175.328 -0.272 0.000 1.126 158 H CA -0.422 55.446 56.048 -0.300 0.000 1.097 158 H CB 0.184 29.764 29.762 -0.304 0.000 1.626 158 H HN 0.479 nan 8.280 nan 0.000 0.565 159 H N 0.699 119.768 119.070 -0.003 0.000 2.615 159 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 159 H C 0.920 176.271 175.328 0.037 0.000 1.148 159 H CA 0.125 56.174 56.048 0.001 0.000 1.401 159 H CB 0.830 30.581 29.762 -0.017 0.000 1.461 159 H HN 0.310 nan 8.280 nan 0.000 0.588 160 T N -1.330 113.333 114.554 0.182 0.000 2.802 160 T HA -0.034 4.316 4.350 -0.000 0.000 0.305 160 T C 1.453 176.257 174.700 0.175 0.000 1.053 160 T CA -0.515 61.682 62.100 0.161 0.000 1.058 160 T CB 0.482 69.429 68.868 0.131 0.000 0.988 160 T HN 0.482 nan 8.240 nan 0.000 0.539 161 F N 0.819 120.802 119.950 0.056 0.000 2.095 161 F HA -0.023 4.503 4.527 -0.000 0.000 0.298 161 F C 2.146 177.960 175.800 0.024 0.000 1.104 161 F CA 1.452 59.476 58.000 0.040 0.000 1.232 161 F CB -0.329 38.686 39.000 0.024 0.000 0.987 161 F HN 0.562 nan 8.300 nan 0.000 0.475 162 I N 0.035 120.746 120.570 0.236 0.000 2.179 162 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 162 I C 2.261 178.376 176.117 -0.003 0.000 1.088 162 I CA 1.725 63.096 61.300 0.118 0.000 1.357 162 I CB -0.667 37.397 38.000 0.107 0.000 1.051 162 I HN 0.221 nan 8.210 nan 0.000 0.409 163 E N 0.967 121.169 120.200 0.004 0.000 2.058 163 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 163 E C 2.338 178.841 176.600 -0.161 0.000 0.997 163 E CA 1.497 57.862 56.400 -0.058 0.000 0.801 163 E CB -0.210 29.489 29.700 -0.003 0.000 0.746 163 E HN 0.528 nan 8.360 nan 0.000 0.450 164 A N 0.740 123.472 122.820 -0.146 0.000 1.898 164 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 164 A C 2.495 179.947 177.584 -0.219 0.000 1.181 164 A CA 1.135 53.057 52.037 -0.190 0.000 0.620 164 A CB -0.633 18.300 19.000 -0.112 0.000 0.819 164 A HN 0.121 nan 8.150 nan 0.000 0.442 165 V N -0.716 119.038 119.914 -0.267 0.000 2.287 165 V HA -0.349 3.770 4.120 -0.000 0.000 0.248 165 V C 2.662 178.662 176.094 -0.156 0.000 1.053 165 V CA 2.190 64.360 62.300 -0.216 0.000 1.027 165 V CB -1.122 30.595 31.823 -0.176 0.000 0.646 165 V HN 0.718 nan 8.190 nan 0.000 0.447 166 C N -0.463 118.750 119.300 -0.146 0.000 2.446 166 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 166 C C 2.626 177.477 174.990 -0.231 0.000 1.275 166 C CA 0.603 59.526 59.018 -0.159 0.000 1.727 166 C CB -1.087 26.576 27.740 -0.128 0.000 2.010 166 C HN 0.526 nan 8.230 nan 0.000 0.486 167 L N 0.976 122.063 121.223 -0.227 0.000 2.131 167 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 167 L C 2.749 179.519 176.870 -0.167 0.000 1.092 167 L CA 1.680 56.384 54.840 -0.226 0.000 0.759 167 L CB -0.994 40.958 42.059 -0.178 0.000 0.903 167 L HN 0.523 nan 8.230 nan 0.000 0.435 168 G N 0.083 108.797 108.800 -0.142 0.000 2.403 168 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 168 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 168 G C 1.596 176.411 174.900 -0.141 0.000 1.154 168 G CA 0.420 45.452 45.100 -0.113 0.000 0.784 168 G HN 0.265 nan 8.290 nan 0.000 0.538 169 I N 0.300 120.775 120.570 -0.159 0.000 2.179 169 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 169 I C 2.700 178.700 176.117 -0.195 0.000 1.088 169 I CA 0.744 61.953 61.300 -0.152 0.000 1.357 169 I CB -0.194 37.724 38.000 -0.138 0.000 1.051 169 I HN 0.122 nan 8.210 nan 0.000 0.409 170 L N 0.373 121.405 121.223 -0.319 0.000 2.046 170 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 170 L C 2.830 179.575 176.870 -0.208 0.000 1.077 170 L CA 1.389 55.950 54.840 -0.466 0.000 0.747 170 L CB -0.678 40.621 42.059 -1.267 0.000 0.896 170 L HN 0.238 nan 8.230 nan 0.000 0.432 171 A N -0.022 122.706 122.820 -0.153 0.000 1.877 171 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 171 A C 2.080 179.440 177.584 -0.374 0.000 1.186 171 A CA 2.200 54.068 52.037 -0.282 0.000 0.620 171 A CB -0.650 18.155 19.000 -0.325 0.000 0.822 171 A HN 0.423 nan 8.150 nan 0.000 0.443 172 N N -0.276 118.302 118.700 -0.203 0.000 2.331 172 N HA 0.018 4.758 4.740 -0.000 0.000 0.180 172 N C 1.531 176.988 175.510 -0.088 0.000 1.019 172 N CA 0.723 53.694 53.050 -0.131 0.000 0.881 172 N CB -0.374 38.039 38.487 -0.122 0.000 0.972 172 N HN 0.486 nan 8.380 nan 0.000 0.435 173 L N -0.280 120.897 121.223 -0.077 0.000 2.013 173 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 173 L C 2.046 178.922 176.870 0.010 0.000 1.073 173 L CA 1.035 55.856 54.840 -0.032 0.000 0.753 173 L CB -0.420 41.621 42.059 -0.029 0.000 0.890 173 L HN 0.246 nan 8.230 nan 0.000 0.432 174 M N -1.076 118.542 119.600 0.030 0.000 2.175 174 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 174 M C 2.333 178.694 176.300 0.102 0.000 1.063 174 M CA 1.306 56.673 55.300 0.113 0.000 1.119 174 M CB -1.141 31.606 32.600 0.246 0.000 1.377 174 M HN 0.067 nan 8.290 nan 0.000 0.415 175 V N -0.221 119.697 119.914 0.006 0.000 2.307 175 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 175 V C 2.571 178.709 176.094 0.073 0.000 1.045 175 V CA 1.670 63.993 62.300 0.038 0.000 1.024 175 V CB -0.765 31.036 31.823 -0.037 0.000 0.651 175 V HN 0.479 nan 8.190 nan 0.000 0.449 176 C N -0.296 119.030 119.300 0.043 0.000 2.425 176 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 176 C C 2.639 177.704 174.990 0.125 0.000 1.280 176 C CA 0.664 59.719 59.018 0.062 0.000 1.744 176 C CB -1.154 26.592 27.740 0.011 0.000 1.989 176 C HN 0.517 nan 8.230 nan 0.000 0.491 177 L N 1.055 122.346 121.223 0.114 0.000 2.083 177 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 177 L C 2.863 179.869 176.870 0.227 0.000 1.083 177 L CA 1.506 56.449 54.840 0.171 0.000 0.752 177 L CB -0.675 41.458 42.059 0.124 0.000 0.899 177 L HN 0.340 nan 8.230 nan 0.000 0.433 178 A N -0.401 122.526 122.820 0.178 0.000 1.873 178 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 178 A C 2.309 180.001 177.584 0.180 0.000 1.186 178 A CA 1.657 53.793 52.037 0.165 0.000 0.616 178 A CB -0.763 18.324 19.000 0.146 0.000 0.823 178 A HN 0.178 nan 8.150 nan 0.000 0.442 179 V N -1.074 118.957 119.914 0.195 0.000 2.427 179 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 179 V C 2.232 178.497 176.094 0.285 0.000 1.051 179 V CA 1.662 64.099 62.300 0.229 0.000 1.048 179 V CB -0.964 30.969 31.823 0.182 0.000 0.666 179 V HN 0.841 nan 8.190 nan 0.000 0.456 180 W N 0.410 121.758 121.300 0.079 0.000 2.333 180 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 180 W C 2.402 178.994 176.519 0.122 0.000 1.215 180 W CA 2.049 59.433 57.345 0.065 0.000 1.278 180 W CB -0.283 29.192 29.460 0.026 0.000 1.154 180 W HN 0.233 nan 8.180 nan 0.000 0.486 181 M N 0.345 120.037 119.600 0.154 0.000 2.108 181 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 181 M C 2.452 178.746 176.300 -0.010 0.000 1.066 181 M CA 2.121 57.442 55.300 0.034 0.000 1.107 181 M CB -1.110 31.563 32.600 0.122 0.000 1.356 181 M HN -0.068 nan 8.290 nan 0.000 0.406 182 S N -0.311 115.428 115.700 0.066 0.000 2.387 182 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 182 S C 1.668 176.239 174.600 -0.049 0.000 1.035 182 S CA 1.359 59.578 58.200 0.032 0.000 1.014 182 S CB -0.365 62.885 63.200 0.083 0.000 0.836 182 S HN 0.495 nan 8.310 nan 0.000 0.466 183 Y N 1.641 121.838 120.300 -0.172 0.000 2.571 183 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 183 Y C 2.585 178.322 175.900 -0.270 0.000 1.141 183 Y CA 0.882 58.849 58.100 -0.221 0.000 1.308 183 Y CB 0.035 38.337 38.460 -0.264 0.000 1.002 183 Y HN 0.455 nan 8.280 nan 0.000 0.551 184 S N -1.206 114.379 115.700 -0.191 0.000 2.575 184 S HA 0.201 4.671 4.470 -0.000 0.000 0.215 184 S C 1.059 175.593 174.600 -0.109 0.000 0.966 184 S CA -0.030 58.066 58.200 -0.173 0.000 0.911 184 S CB -0.237 62.850 63.200 -0.188 0.000 0.780 184 S HN 0.201 nan 8.310 nan 0.000 0.514 185 G N 0.763 109.498 108.800 -0.108 0.000 2.476 185 G HA2 0.517 4.477 3.960 -0.000 0.000 0.269 185 G HA3 0.517 4.477 3.960 -0.000 0.000 0.269 185 G C 0.386 175.233 174.900 -0.089 0.000 1.195 185 G CA -0.877 44.175 45.100 -0.080 0.000 0.843 185 G HN 0.364 nan 8.290 nan 0.000 0.545 186 R N -0.088 120.375 120.500 -0.061 0.000 2.243 186 R HA 0.151 4.491 4.340 -0.000 0.000 0.193 186 R C 1.529 177.800 176.300 -0.048 0.000 0.933 186 R CA 0.384 56.450 56.100 -0.058 0.000 1.105 186 R CB 0.046 30.320 30.300 -0.043 0.000 1.169 186 R HN 0.593 nan 8.270 nan 0.000 0.599 187 S N 0.603 116.283 115.700 -0.033 0.000 2.669 187 S HA 0.115 4.584 4.470 -0.000 0.000 0.270 187 S C 1.036 175.627 174.600 -0.013 0.000 1.225 187 S CA -0.714 57.474 58.200 -0.021 0.000 0.991 187 S CB 1.342 64.535 63.200 -0.011 0.000 0.987 187 S HN 0.076 nan 8.310 nan 0.000 0.552 188 L N 0.727 121.950 121.223 -0.000 0.000 2.056 188 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 188 L C 2.382 179.301 176.870 0.081 0.000 1.078 188 L CA 1.711 56.560 54.840 0.015 0.000 0.749 188 L CB -1.111 40.957 42.059 0.014 0.000 0.901 188 L HN 0.727 nan 8.230 nan 0.000 0.433 189 M N -0.628 119.040 119.600 0.113 0.000 2.073 189 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 189 M C 1.978 178.408 176.300 0.216 0.000 1.070 189 M CA 1.745 57.175 55.300 0.217 0.000 1.103 189 M CB -1.446 31.174 32.600 0.033 0.000 1.321 189 M HN 0.272 nan 8.290 nan 0.000 0.405 190 D N 0.549 121.001 120.400 0.087 0.000 2.103 190 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 190 D C 2.054 178.386 176.300 0.054 0.000 0.997 190 D CA 1.531 55.565 54.000 0.056 0.000 0.833 190 D CB -0.282 40.521 40.800 0.004 0.000 0.961 190 D HN 0.382 nan 8.370 nan 0.000 0.447 191 K N 0.251 120.657 120.400 0.011 0.000 2.097 191 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 191 K C 2.041 178.626 176.600 -0.025 0.000 1.050 191 K CA 1.074 57.340 56.287 -0.035 0.000 0.938 191 K CB 0.023 32.468 32.500 -0.093 0.000 0.718 191 K HN 0.053 nan 8.250 nan 0.000 0.442 192 A N 0.552 123.361 122.820 -0.018 0.000 1.850 192 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 192 A C 1.822 179.296 177.584 -0.182 0.000 1.208 192 A CA 0.829 52.780 52.037 -0.143 0.000 0.609 192 A CB -0.593 18.257 19.000 -0.249 0.000 0.860 192 A HN 0.172 nan 8.150 nan 0.000 0.448 193 F N -0.744 119.198 119.950 -0.014 0.000 2.407 193 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 193 F C 1.847 177.650 175.800 0.005 0.000 1.097 193 F CA 0.636 58.633 58.000 -0.005 0.000 1.422 193 F CB -0.135 38.860 39.000 -0.008 0.000 1.067 193 F HN 0.221 nan 8.300 nan 0.000 0.539 194 I N -0.058 120.597 120.570 0.142 0.000 2.756 194 I HA -0.211 3.959 4.170 -0.000 0.000 0.262 194 I C 1.817 177.981 176.117 0.079 0.000 1.225 194 I CA 1.536 62.896 61.300 0.100 0.000 1.472 194 I CB -0.395 37.649 38.000 0.074 0.000 1.094 194 I HN 0.094 nan 8.210 nan 0.000 0.454 195 M N -1.787 117.841 119.600 0.046 0.000 2.509 195 M HA 0.001 4.480 4.480 -0.000 0.000 0.250 195 M C 1.912 178.229 176.300 0.028 0.000 1.132 195 M CA 0.269 55.595 55.300 0.043 0.000 1.080 195 M CB 0.123 32.738 32.600 0.025 0.000 1.408 195 M HN 0.029 nan 8.290 nan 0.000 0.484 196 V N 0.697 120.616 119.914 0.009 0.000 2.237 196 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 196 V C 2.316 178.418 176.094 0.014 0.000 1.046 196 V CA 1.479 63.776 62.300 -0.005 0.000 1.007 196 V CB -0.588 31.243 31.823 0.013 0.000 0.638 196 V HN 0.335 nan 8.190 nan 0.000 0.445 197 L N 0.568 121.815 121.223 0.039 0.000 1.989 197 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 197 L C 0.351 177.243 176.870 0.038 0.000 1.071 197 L CA 2.504 57.364 54.840 0.033 0.000 0.749 197 L CB -2.380 39.709 42.059 0.049 0.000 0.890 197 L HN 0.324 nan 8.230 nan 0.000 0.431 198 P HA -0.078 nan 4.420 nan 0.000 0.219 198 P C 2.060 179.444 177.300 0.140 0.000 1.150 198 P CA 1.082 64.249 63.100 0.111 0.000 0.814 198 P CB 0.152 31.932 31.700 0.133 0.000 0.787 199 V N 1.123 121.098 119.914 0.102 0.000 2.307 199 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 199 V C 2.837 178.788 176.094 -0.239 0.000 1.045 199 V CA 2.194 64.524 62.300 0.051 0.000 1.024 199 V CB -1.742 30.124 31.823 0.071 0.000 0.651 199 V HN 0.084 nan 8.190 nan 0.000 0.449 200 A N -0.361 122.364 122.820 -0.158 0.000 1.978 200 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 200 A C 2.243 179.680 177.584 -0.245 0.000 1.170 200 A CA 2.196 54.104 52.037 -0.215 0.000 0.636 200 A CB -0.535 18.395 19.000 -0.117 0.000 0.810 200 A HN 0.453 nan 8.150 nan 0.000 0.448 201 M N -0.324 119.192 119.600 -0.141 0.000 2.086 201 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 201 M C 2.140 178.311 176.300 -0.216 0.000 1.067 201 M CA 2.367 57.600 55.300 -0.112 0.000 1.116 201 M CB -0.760 31.848 32.600 0.013 0.000 1.348 201 M HN 0.597 nan 8.290 nan 0.000 0.407 202 F N 0.467 120.296 119.950 -0.202 0.000 2.146 202 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 202 F C 1.770 177.320 175.800 -0.417 0.000 1.096 202 F CA 1.268 59.114 58.000 -0.258 0.000 1.275 202 F CB -1.531 37.501 39.000 0.053 0.000 1.008 202 F HN -0.033 nan 8.300 nan 0.000 0.480 203 V N 1.488 120.702 119.914 -1.167 0.000 2.307 203 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 203 V C 3.005 178.768 176.094 -0.550 0.000 1.045 203 V CA 1.886 63.511 62.300 -1.125 0.000 1.024 203 V CB -1.653 29.313 31.823 -1.429 0.000 0.651 203 V HN 0.546 nan 8.190 nan 0.000 0.449 204 A N -0.462 122.117 122.820 -0.402 0.000 1.972 204 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 204 A C 2.354 179.814 177.584 -0.207 0.000 1.169 204 A CA 2.130 54.028 52.037 -0.231 0.000 0.635 204 A CB -0.562 18.329 19.000 -0.182 0.000 0.810 204 A HN 0.503 nan 8.150 nan 0.000 0.446 205 S N -1.575 113.903 115.700 -0.371 0.000 2.561 205 S HA 0.313 4.783 4.470 -0.000 0.000 0.225 205 S C 1.407 175.836 174.600 -0.285 0.000 0.977 205 S CA 0.816 58.746 58.200 -0.451 0.000 0.926 205 S CB -0.145 62.389 63.200 -1.110 0.000 0.769 205 S HN 1.623 nan 8.310 nan 0.000 0.533 206 G N 1.456 110.159 108.800 -0.162 0.000 2.160 206 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 206 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 206 G C -0.007 175.076 174.900 0.305 0.000 1.008 206 G CA -0.246 44.916 45.100 0.104 0.000 0.724 206 G HN 0.349 nan 8.290 nan 0.000 0.514 207 F N 0.490 120.549 119.950 0.182 0.000 2.485 207 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 207 F C 1.036 176.967 175.800 0.219 0.000 1.203 207 F CA -1.133 56.976 58.000 0.182 0.000 1.295 207 F CB 0.467 39.583 39.000 0.193 0.000 1.191 207 F HN 0.024 nan 8.300 nan 0.000 0.588 208 E N 0.633 121.025 120.200 0.319 0.000 2.129 208 E HA 0.118 4.468 4.350 -0.000 0.000 0.268 208 E C -0.897 175.809 176.600 0.176 0.000 0.900 208 E CA -0.307 56.242 56.400 0.248 0.000 0.755 208 E CB 1.421 31.214 29.700 0.155 0.000 1.117 208 E HN 0.491 nan 8.360 nan 0.000 0.410 209 H N 2.157 121.316 119.070 0.147 0.000 2.511 209 H HA 0.118 4.674 4.556 -0.000 0.000 0.328 209 H C 0.993 176.436 175.328 0.191 0.000 1.044 209 H CA -0.089 56.007 56.048 0.079 0.000 1.212 209 H CB 1.306 31.083 29.762 0.027 0.000 1.428 209 H HN 0.485 nan 8.280 nan 0.000 0.483 210 S N 4.952 120.575 115.700 -0.128 0.000 2.368 210 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 210 S C 1.906 176.588 174.600 0.138 0.000 1.030 210 S CA 0.794 59.027 58.200 0.054 0.000 0.999 210 S CB -0.022 63.215 63.200 0.062 0.000 0.844 210 S HN 0.570 nan 8.310 nan 0.000 0.459 211 I N 3.213 123.861 120.570 0.129 0.000 2.202 211 I HA -0.017 4.153 4.170 -0.000 0.000 0.242 211 I C 3.132 179.477 176.117 0.379 0.000 1.091 211 I CA 0.992 62.427 61.300 0.225 0.000 1.368 211 I CB -2.175 36.005 38.000 0.300 0.000 1.058 211 I HN 0.401 nan 8.210 nan 0.000 0.410 212 A N 1.615 124.782 122.820 0.578 0.000 1.927 212 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 212 A C 2.028 180.014 177.584 0.670 0.000 1.185 212 A CA 2.227 54.624 52.037 0.600 0.000 0.639 212 A CB -0.884 18.441 19.000 0.541 0.000 0.820 212 A HN 0.468 nan 8.150 nan 0.000 0.451 213 N N -0.675 118.346 118.700 0.535 0.000 2.381 213 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 213 N C 1.522 177.197 175.510 0.274 0.000 1.025 213 N CA 1.198 54.501 53.050 0.421 0.000 0.888 213 N CB -0.463 38.279 38.487 0.424 0.000 0.965 213 N HN 0.591 nan 8.380 nan 0.000 0.438 214 M N -0.930 118.864 119.600 0.323 0.000 2.296 214 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 214 M C 1.610 177.995 176.300 0.143 0.000 1.064 214 M CA 1.098 56.547 55.300 0.249 0.000 1.109 214 M CB -0.127 32.585 32.600 0.188 0.000 1.396 214 M HN 0.086 nan 8.290 nan 0.000 0.430 215 F N 0.461 120.482 119.950 0.118 0.000 2.123 215 F HA -0.124 4.403 4.527 -0.000 0.000 0.289 215 F C 2.271 178.068 175.800 -0.004 0.000 1.099 215 F CA 1.201 59.263 58.000 0.103 0.000 1.234 215 F CB -0.241 38.885 39.000 0.210 0.000 1.034 215 F HN -0.009 nan 8.300 nan 0.000 0.479 216 M N 1.152 120.800 119.600 0.081 0.000 2.065 216 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 216 M C 1.896 177.969 176.300 -0.377 0.000 1.069 216 M CA 1.997 57.150 55.300 -0.246 0.000 1.110 216 M CB -0.919 31.425 32.600 -0.427 0.000 1.328 216 M HN 0.326 nan 8.290 nan 0.000 0.405 217 I N -0.498 119.841 120.570 -0.386 0.000 2.233 217 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 217 I C -0.640 175.143 176.117 -0.557 0.000 1.093 217 I CA 1.007 62.014 61.300 -0.488 0.000 1.380 217 I CB -1.904 35.733 38.000 -0.605 0.000 1.067 217 I HN 0.211 nan 8.210 nan 0.000 0.413 218 P HA -0.201 nan 4.420 nan 0.000 0.216 218 P C 1.768 178.835 177.300 -0.389 0.000 1.150 218 P CA 1.389 64.218 63.100 -0.450 0.000 0.837 218 P CB -0.024 31.460 31.700 -0.360 0.000 0.786 219 M N -0.225 119.065 119.600 -0.517 0.000 2.108 219 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 219 M C 1.963 178.071 176.300 -0.319 0.000 1.066 219 M CA 2.254 57.259 55.300 -0.490 0.000 1.107 219 M CB -1.572 30.554 32.600 -0.790 0.000 1.356 219 M HN -0.099 nan 8.290 nan 0.000 0.406 220 G N -0.317 108.300 108.800 -0.305 0.000 2.402 220 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 220 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 220 G C 1.554 176.335 174.900 -0.199 0.000 1.162 220 G CA 1.068 46.029 45.100 -0.233 0.000 0.777 220 G HN 0.542 nan 8.290 nan 0.000 0.539 221 I N 0.360 120.814 120.570 -0.194 0.000 2.226 221 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 221 I C 2.747 178.768 176.117 -0.161 0.000 1.100 221 I CA 0.475 61.692 61.300 -0.139 0.000 1.374 221 I CB -0.207 37.719 38.000 -0.123 0.000 1.057 221 I HN 0.024 nan 8.210 nan 0.000 0.413 222 V N 1.032 120.819 119.914 -0.211 0.000 2.358 222 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 222 V C 2.295 178.145 176.094 -0.406 0.000 1.047 222 V CA 1.850 63.999 62.300 -0.253 0.000 1.035 222 V CB -0.326 31.248 31.823 -0.416 0.000 0.658 222 V HN 0.322 nan 8.190 nan 0.000 0.452 223 I N -0.492 119.839 120.570 -0.397 0.000 2.226 223 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 223 I C 2.750 178.692 176.117 -0.292 0.000 1.100 223 I CA 1.620 62.651 61.300 -0.447 0.000 1.374 223 I CB -0.450 37.340 38.000 -0.350 0.000 1.057 223 I HN 0.221 nan 8.210 nan 0.000 0.413 224 R N 1.002 121.430 120.500 -0.120 0.000 2.083 224 R HA -0.221 4.118 4.340 -0.000 0.000 0.237 224 R C 1.720 178.075 176.300 0.092 0.000 1.137 224 R CA 2.288 58.494 56.100 0.176 0.000 0.951 224 R CB -0.223 30.157 30.300 0.132 0.000 0.851 224 R HN 0.287 nan 8.270 nan 0.000 0.434 225 D N -1.044 119.226 120.400 -0.217 0.000 2.224 225 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 225 D C 0.871 176.686 176.300 -0.807 0.000 0.965 225 D CA 1.123 54.776 54.000 -0.578 0.000 0.852 225 D CB 0.116 40.352 40.800 -0.939 0.000 0.947 225 D HN 0.283 nan 8.370 nan 0.000 0.494 226 F N -0.080 119.731 119.950 -0.231 0.000 2.767 226 F HA 0.413 4.940 4.527 -0.000 0.000 0.323 226 F C 0.923 176.721 175.800 -0.004 0.000 1.091 226 F CA -0.659 57.209 58.000 -0.220 0.000 1.192 226 F CB -0.144 38.504 39.000 -0.586 0.000 1.056 226 F HN -0.247 nan 8.300 nan 0.000 0.571 227 A N 1.395 124.255 122.820 0.066 0.000 2.587 227 A HA 0.297 4.617 4.320 -0.000 0.000 0.235 227 A C 0.892 178.677 177.584 0.334 0.000 1.044 227 A CA 0.331 52.431 52.037 0.105 0.000 0.754 227 A CB -0.247 18.540 19.000 -0.355 0.000 0.968 227 A HN 0.381 nan 8.150 nan 0.000 0.509 228 S N 2.505 118.448 115.700 0.405 0.000 2.608 228 S HA 0.343 4.813 4.470 -0.000 0.000 0.261 228 S C -1.875 172.956 174.600 0.386 0.000 1.314 228 S CA -0.523 57.888 58.200 0.352 0.000 0.992 228 S CB 0.260 63.634 63.200 0.289 0.000 0.935 228 S HN 0.487 nan 8.310 nan 0.000 0.564 229 P HA -0.046 nan 4.420 nan 0.000 0.219 229 P C 1.442 178.908 177.300 0.276 0.000 1.150 229 P CA 1.039 64.348 63.100 0.347 0.000 0.814 229 P CB -0.015 31.822 31.700 0.230 0.000 0.787 230 E N -0.949 119.371 120.200 0.200 0.000 2.097 230 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 230 E C 1.775 178.443 176.600 0.113 0.000 1.000 230 E CA 0.970 57.447 56.400 0.128 0.000 0.804 230 E CB -0.557 29.195 29.700 0.086 0.000 0.740 230 E HN 0.126 nan 8.360 nan 0.000 0.454 231 F N 0.016 119.962 119.950 -0.007 0.000 2.051 231 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 231 F C 1.714 177.484 175.800 -0.050 0.000 1.122 231 F CA 1.999 59.925 58.000 -0.123 0.000 1.201 231 F CB -0.722 38.165 39.000 -0.189 0.000 0.978 231 F HN 0.089 nan 8.300 nan 0.000 0.472 232 W N 0.314 121.689 121.300 0.126 0.000 2.374 232 W HA -0.163 4.497 4.660 -0.000 0.000 0.288 232 W C 2.577 179.052 176.519 -0.074 0.000 1.218 232 W CA 1.420 58.768 57.345 0.006 0.000 1.245 232 W CB -0.952 28.613 29.460 0.176 0.000 1.126 232 W HN -0.065 nan 8.180 nan 0.000 0.545 233 T N 0.122 114.780 114.554 0.174 0.000 2.668 233 T HA -0.163 4.187 4.350 -0.000 0.000 0.262 233 T C 2.046 176.742 174.700 -0.007 0.000 1.045 233 T CA 1.865 64.018 62.100 0.087 0.000 1.152 233 T CB -0.768 68.153 68.868 0.087 0.000 0.864 233 T HN 0.163 nan 8.240 nan 0.000 0.419 234 A N 0.408 123.185 122.820 -0.073 0.000 2.024 234 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 234 A C 2.357 179.851 177.584 -0.151 0.000 1.164 234 A CA 1.341 53.313 52.037 -0.108 0.000 0.643 234 A CB -0.680 18.242 19.000 -0.131 0.000 0.806 234 A HN 0.391 nan 8.150 nan 0.000 0.451 235 V N -1.474 118.286 119.914 -0.256 0.000 3.590 235 V HA 0.305 4.425 4.120 -0.000 0.000 0.265 235 V C 1.562 177.627 176.094 -0.048 0.000 1.239 235 V CA 0.916 63.060 62.300 -0.259 0.000 1.117 235 V CB -0.363 31.044 31.823 -0.694 0.000 0.818 235 V HN 1.106 nan 8.190 nan 0.000 0.451 236 G N 0.740 109.551 108.800 0.017 0.000 2.225 236 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 236 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 236 G C 0.120 175.100 174.900 0.133 0.000 1.060 236 G CA 0.691 45.833 45.100 0.070 0.000 0.833 236 G HN 0.660 nan 8.290 nan 0.000 0.498 237 S N -1.587 114.262 115.700 0.247 0.000 2.880 237 S HA 1.038 5.508 4.470 -0.000 0.000 0.308 237 S C -0.389 174.369 174.600 0.264 0.000 1.195 237 S CA 0.600 58.989 58.200 0.316 0.000 0.866 237 S CB 1.611 65.134 63.200 0.539 0.000 1.254 237 S HN 2.112 nan 8.310 nan 0.000 0.571 238 A N 0.572 123.364 122.820 -0.046 0.000 2.608 238 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 238 A C -2.786 174.197 177.584 -1.002 0.000 1.066 238 A CA -1.034 50.524 52.037 -0.797 0.000 0.676 238 A CB 0.556 19.325 19.000 -0.386 0.000 1.277 238 A HN 0.439 nan 8.150 nan 0.000 0.413 239 P HA -0.098 nan 4.420 nan 0.000 0.218 239 P C 0.753 177.983 177.300 -0.115 0.000 1.148 239 P CA 1.535 64.344 63.100 -0.485 0.000 0.822 239 P CB 0.267 31.778 31.700 -0.316 0.000 0.784 240 E N -0.910 119.177 120.200 -0.187 0.000 2.338 240 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 240 E C 1.427 177.970 176.600 -0.095 0.000 1.007 240 E CA 0.631 56.970 56.400 -0.101 0.000 0.849 240 E CB -0.875 28.759 29.700 -0.110 0.000 0.774 240 E HN 0.260 nan 8.360 nan 0.000 0.506 241 N N -0.286 118.315 118.700 -0.165 0.000 2.521 241 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 241 N C -0.421 174.712 175.510 -0.629 0.000 1.146 241 N CA 0.559 53.388 53.050 -0.367 0.000 0.893 241 N CB 0.239 38.451 38.487 -0.458 0.000 0.975 241 N HN 0.169 nan 8.380 nan 0.000 0.451 242 F N -0.486 119.517 119.950 0.089 0.000 2.749 242 F HA 0.180 4.707 4.527 -0.000 0.000 0.380 242 F C 1.547 177.424 175.800 0.127 0.000 1.365 242 F CA -0.529 57.561 58.000 0.151 0.000 1.186 242 F CB 0.020 39.136 39.000 0.193 0.000 1.080 242 F HN -0.121 nan 8.300 nan 0.000 0.513 243 S N -1.805 114.012 115.700 0.195 0.000 2.419 243 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 243 S C 1.490 176.135 174.600 0.074 0.000 1.019 243 S CA 1.480 59.742 58.200 0.105 0.000 0.982 243 S CB -0.553 62.671 63.200 0.040 0.000 0.789 243 S HN 0.506 nan 8.310 nan 0.000 0.490 244 H N 0.906 120.036 119.070 0.099 0.000 2.529 244 H HA 0.336 4.892 4.556 -0.000 0.000 0.277 244 H C 0.406 175.757 175.328 0.038 0.000 0.999 244 H CA 0.299 56.371 56.048 0.040 0.000 1.256 244 H CB -0.241 29.490 29.762 -0.052 0.000 1.402 244 H HN 0.322 nan 8.280 nan 0.000 0.566 245 L N 2.874 124.212 121.223 0.192 0.000 2.451 245 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 245 L C 0.247 177.157 176.870 0.066 0.000 1.258 245 L CA -0.143 54.770 54.840 0.121 0.000 1.132 245 L CB -0.722 41.416 42.059 0.133 0.000 1.361 245 L HN 0.287 nan 8.230 nan 0.000 0.438 246 T N -2.723 111.871 114.554 0.067 0.000 2.906 246 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 246 T C 1.072 175.837 174.700 0.108 0.000 1.075 246 T CA -0.836 61.295 62.100 0.053 0.000 1.005 246 T CB 2.063 70.947 68.868 0.027 0.000 1.136 246 T HN -0.097 nan 8.240 nan 0.000 0.498 247 V N 1.222 121.201 119.914 0.108 0.000 2.282 247 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 247 V C 2.656 178.853 176.094 0.172 0.000 1.057 247 V CA 2.458 64.869 62.300 0.186 0.000 1.032 247 V CB -0.917 30.986 31.823 0.133 0.000 0.645 247 V HN 0.917 nan 8.190 nan 0.000 0.447 248 M N 0.449 120.105 119.600 0.093 0.000 2.132 248 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 248 M C 1.914 178.252 176.300 0.063 0.000 1.065 248 M CA 1.698 57.032 55.300 0.057 0.000 1.122 248 M CB -0.765 31.854 32.600 0.031 0.000 1.365 248 M HN 0.304 nan 8.290 nan 0.000 0.411 249 N N -0.512 118.237 118.700 0.082 0.000 2.166 249 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 249 N C 1.612 177.209 175.510 0.145 0.000 1.019 249 N CA 1.260 54.365 53.050 0.092 0.000 0.856 249 N CB -0.637 37.900 38.487 0.083 0.000 0.993 249 N HN 0.403 nan 8.380 nan 0.000 0.426 250 F N 2.109 122.072 119.950 0.021 0.000 2.069 250 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 250 F C 2.100 177.926 175.800 0.043 0.000 1.113 250 F CA 1.156 59.172 58.000 0.027 0.000 1.214 250 F CB -0.790 38.223 39.000 0.022 0.000 0.978 250 F HN -0.087 nan 8.300 nan 0.000 0.474 251 I N 0.223 120.627 120.570 -0.277 0.000 2.142 251 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 251 I C 2.506 178.532 176.117 -0.152 0.000 1.078 251 I CA 2.088 63.163 61.300 -0.375 0.000 1.343 251 I CB -0.917 36.958 38.000 -0.210 0.000 1.046 251 I HN 0.378 nan 8.210 nan 0.000 0.405 252 T N -3.028 111.506 114.554 -0.034 0.000 2.978 252 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 252 T C 1.358 176.110 174.700 0.088 0.000 1.063 252 T CA 0.873 62.998 62.100 0.041 0.000 1.140 252 T CB -0.161 68.740 68.868 0.056 0.000 0.886 252 T HN 0.167 nan 8.240 nan 0.000 0.470 253 D N 0.485 120.927 120.400 0.070 0.000 2.367 253 D HA 0.145 4.785 4.640 -0.000 0.000 0.207 253 D C 1.674 178.011 176.300 0.062 0.000 1.034 253 D CA 0.244 54.295 54.000 0.086 0.000 0.861 253 D CB 0.163 41.009 40.800 0.076 0.000 0.943 253 D HN 0.453 nan 8.370 nan 0.000 0.515 254 N N -0.145 118.587 118.700 0.053 0.000 2.802 254 N HA -0.037 4.703 4.740 -0.000 0.000 0.254 254 N C 1.551 177.068 175.510 0.011 0.000 1.012 254 N CA -0.184 52.917 53.050 0.086 0.000 0.986 254 N CB 0.011 38.634 38.487 0.226 0.000 1.711 254 N HN -0.070 nan 8.380 nan 0.000 0.581 255 L N 2.468 123.635 121.223 -0.093 0.000 1.994 255 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 255 L C 2.326 179.155 176.870 -0.068 0.000 1.071 255 L CA 1.359 56.119 54.840 -0.133 0.000 0.745 255 L CB -0.714 41.067 42.059 -0.464 0.000 0.892 255 L HN 0.239 nan 8.230 nan 0.000 0.431 256 I N -0.282 120.241 120.570 -0.078 0.000 2.099 256 I HA -0.254 3.916 4.170 -0.000 0.000 0.239 256 I C -0.339 175.723 176.117 -0.093 0.000 1.066 256 I CA 1.655 62.936 61.300 -0.031 0.000 1.324 256 I CB -1.653 36.376 38.000 0.050 0.000 1.037 256 I HN 0.266 nan 8.210 nan 0.000 0.401 257 P HA -0.091 nan 4.420 nan 0.000 0.217 257 P C 1.964 179.083 177.300 -0.300 0.000 1.150 257 P CA 1.158 63.903 63.100 -0.591 0.000 0.832 257 P CB -0.017 31.096 31.700 -0.979 0.000 0.787 258 V N -0.302 119.516 119.914 -0.160 0.000 2.358 258 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 258 V C 2.367 178.435 176.094 -0.044 0.000 1.047 258 V CA 2.512 64.768 62.300 -0.074 0.000 1.035 258 V CB -1.843 29.991 31.823 0.018 0.000 0.658 258 V HN 0.180 nan 8.190 nan 0.000 0.452 259 T N 0.321 114.869 114.554 -0.009 0.000 2.708 259 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 259 T C 1.840 176.556 174.700 0.026 0.000 1.037 259 T CA 1.831 63.960 62.100 0.048 0.000 1.146 259 T CB -0.311 68.581 68.868 0.040 0.000 0.865 259 T HN 0.328 nan 8.240 nan 0.000 0.435 260 I N 1.189 121.749 120.570 -0.016 0.000 2.151 260 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 260 I C 2.859 178.960 176.117 -0.026 0.000 1.080 260 I CA 1.458 62.754 61.300 -0.006 0.000 1.339 260 I CB -0.705 37.293 38.000 -0.003 0.000 1.039 260 I HN 0.330 nan 8.210 nan 0.000 0.409 261 G N 0.378 109.137 108.800 -0.069 0.000 2.421 261 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 261 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 261 G C 1.358 176.211 174.900 -0.078 0.000 1.171 261 G CA 1.158 46.209 45.100 -0.083 0.000 0.775 261 G HN 0.455 nan 8.290 nan 0.000 0.543 262 N N 0.259 118.913 118.700 -0.075 0.000 2.061 262 N HA -0.110 4.630 4.740 -0.000 0.000 0.193 262 N C 2.193 177.631 175.510 -0.120 0.000 1.030 262 N CA 1.137 54.123 53.050 -0.106 0.000 0.856 262 N CB -0.206 38.222 38.487 -0.098 0.000 1.023 262 N HN 0.309 nan 8.380 nan 0.000 0.424 263 I N 1.084 121.608 120.570 -0.076 0.000 2.179 263 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 263 I C 2.063 178.191 176.117 0.017 0.000 1.088 263 I CA 1.131 62.403 61.300 -0.046 0.000 1.357 263 I CB -0.249 37.797 38.000 0.076 0.000 1.051 263 I HN 0.159 nan 8.210 nan 0.000 0.409 264 I N 0.577 121.146 120.570 -0.001 0.000 2.286 264 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 264 I C 2.644 178.760 176.117 -0.002 0.000 1.115 264 I CA 1.518 62.818 61.300 -0.001 0.000 1.392 264 I CB -0.835 37.153 38.000 -0.021 0.000 1.065 264 I HN 0.282 nan 8.210 nan 0.000 0.418 265 G N 0.532 109.312 108.800 -0.035 0.000 2.421 265 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 265 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 265 G C 1.730 176.620 174.900 -0.016 0.000 1.171 265 G CA 0.826 45.900 45.100 -0.043 0.000 0.775 265 G HN 0.484 nan 8.290 nan 0.000 0.543 266 G N 0.800 109.588 108.800 -0.020 0.000 2.418 266 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 266 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 266 G C 1.792 176.767 174.900 0.124 0.000 1.158 266 G CA 1.402 46.513 45.100 0.019 0.000 0.771 266 G HN 0.615 nan 8.290 nan 0.000 0.545 267 G N 0.901 109.808 108.800 0.179 0.000 2.440 267 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 267 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 267 G C 1.811 176.871 174.900 0.268 0.000 1.154 267 G CA 0.795 46.076 45.100 0.303 0.000 0.767 267 G HN 0.427 nan 8.290 nan 0.000 0.552 268 L N -0.233 121.070 121.223 0.134 0.000 2.012 268 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 268 L C 2.951 179.875 176.870 0.090 0.000 1.073 268 L CA 0.789 55.689 54.840 0.100 0.000 0.748 268 L CB -0.421 41.659 42.059 0.035 0.000 0.891 268 L HN 0.195 nan 8.230 nan 0.000 0.431 269 L N -1.190 120.058 121.223 0.042 0.000 2.056 269 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 269 L C 2.515 179.355 176.870 -0.049 0.000 1.078 269 L CA 0.698 55.520 54.840 -0.029 0.000 0.749 269 L CB -0.441 41.574 42.059 -0.073 0.000 0.901 269 L HN 0.048 nan 8.230 nan 0.000 0.433 270 V N 0.185 120.103 119.914 0.007 0.000 2.407 270 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 270 V C 2.579 178.673 176.094 -0.000 0.000 1.055 270 V CA 2.020 64.265 62.300 -0.091 0.000 1.049 270 V CB -1.085 30.715 31.823 -0.038 0.000 0.662 270 V HN 0.576 nan 8.190 nan 0.000 0.455 271 G N -0.188 108.783 108.800 0.286 0.000 2.418 271 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 271 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 271 G C 1.579 176.717 174.900 0.396 0.000 1.158 271 G CA 1.084 46.462 45.100 0.463 0.000 0.771 271 G HN 0.464 nan 8.290 nan 0.000 0.545 272 L N 0.987 122.335 121.223 0.208 0.000 2.042 272 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 272 L C 2.785 179.727 176.870 0.120 0.000 1.076 272 L CA 2.710 57.638 54.840 0.145 0.000 0.749 272 L CB -1.013 41.065 42.059 0.031 0.000 0.893 272 L HN 0.169 nan 8.230 nan 0.000 0.432 273 T N -1.192 113.346 114.554 -0.027 0.000 2.746 273 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 273 T C 1.667 176.340 174.700 -0.046 0.000 1.039 273 T CA 1.823 63.834 62.100 -0.147 0.000 1.142 273 T CB -0.481 68.169 68.868 -0.364 0.000 0.866 273 T HN 0.347 nan 8.240 nan 0.000 0.444 274 Y N -0.035 120.272 120.300 0.012 0.000 2.081 274 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 274 Y C 2.204 178.167 175.900 0.105 0.000 1.163 274 Y CA 1.073 59.184 58.100 0.018 0.000 1.135 274 Y CB -0.758 37.581 38.460 -0.202 0.000 0.970 274 Y HN 0.300 nan 8.280 nan 0.000 0.498 275 W N -1.145 120.288 121.300 0.222 0.000 2.381 275 W HA -0.130 4.530 4.660 -0.000 0.000 0.301 275 W C 2.433 179.036 176.519 0.141 0.000 1.205 275 W CA 1.453 58.892 57.345 0.157 0.000 1.285 275 W CB -0.918 28.589 29.460 0.078 0.000 1.133 275 W HN -0.251 nan 8.180 nan 0.000 0.521 276 V N 0.625 120.718 119.914 0.298 0.000 2.332 276 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 276 V C 1.847 178.024 176.094 0.139 0.000 1.055 276 V CA 1.681 64.086 62.300 0.174 0.000 1.038 276 V CB -0.724 31.152 31.823 0.089 0.000 0.651 276 V HN 0.183 nan 8.190 nan 0.000 0.450 277 I N -1.825 118.820 120.570 0.125 0.000 2.617 277 I HA -0.150 4.020 4.170 -0.000 0.000 0.256 277 I C 1.898 178.019 176.117 0.006 0.000 1.167 277 I CA 1.311 62.641 61.300 0.049 0.000 1.469 277 I CB -0.177 37.824 38.000 0.002 0.000 1.098 277 I HN 0.280 nan 8.210 nan 0.000 0.436 278 Y N 0.119 120.419 120.300 -0.000 0.000 2.502 278 Y HA 0.093 4.642 4.550 -0.000 0.000 0.295 278 Y C 0.774 176.677 175.900 0.005 0.000 1.193 278 Y CA 0.317 58.385 58.100 -0.053 0.000 1.295 278 Y CB 0.387 38.716 38.460 -0.218 0.000 1.059 278 Y HN 0.070 nan 8.280 nan 0.000 0.514 279 L N 0.270 121.593 121.223 0.165 0.000 3.288 279 L HA 0.285 4.625 4.340 -0.000 0.000 0.293 279 L C -0.308 176.615 176.870 0.088 0.000 1.294 279 L CA -0.292 54.637 54.840 0.147 0.000 1.006 279 L CB -0.267 41.913 42.059 0.201 0.000 1.407 279 L HN -0.001 nan 8.230 nan 0.000 0.592 280 R N 0.000 120.529 120.500 0.048 0.000 2.786 280 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 280 R CA 0.000 56.117 56.100 0.029 0.000 0.921 280 R CB 0.000 30.319 30.300 0.031 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535