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 3hn2_1_B DATA FIRST_RESID 1 DATA SEQUENCE LRIAIVGAGA LGLYYGALLQ RSGEDVHFLL RRDYEAIAGN GLKVFSINGD DATA SEQUENCE FTLPHVKGYR APEEIGPMDL VLVGLKTFAN SRYEELIRPL VEEGTQILTL DATA SEQUENCE QNGLGNEEAL ATLFGAERII GGVAFLCSNR GEPGEVHHLG AGRIILGEFL DATA SEQUENCE PRDTGRIEEL AAMFRQAGVD CRTTDDLKRA RWEKLVWNIP FNGLCALLQQ DATA SEQUENCE PVNLILARDV SRKLVRGIML EVIAGANAQG LATFIADGYV DDMLEFTDAM DATA SEQUENCE GEYKPSMEID REEGRPLEIA AIFRTPLAYG AREGIAMPRV EMLATLLEQA DATA SEQUENCE TG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.850 176.870 -0.034 0.000 1.165 1 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 1 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 2 R N 3.001 123.491 120.500 -0.017 0.000 2.460 2 R HA 0.852 5.194 4.340 0.003 0.000 0.303 2 R C -1.232 175.068 176.300 -0.001 0.000 0.968 2 R CA -0.646 55.471 56.100 0.028 0.000 0.889 2 R CB 2.212 32.562 30.300 0.084 0.000 1.123 2 R HN 0.404 nan 8.270 nan 0.000 0.455 3 I N 1.239 121.831 120.570 0.036 0.000 2.608 3 I HA 0.477 4.649 4.170 0.003 0.000 0.295 3 I C -0.411 175.700 176.117 -0.010 0.000 1.049 3 I CA -0.699 60.580 61.300 -0.035 0.000 1.063 3 I CB 2.238 40.177 38.000 -0.101 0.000 1.248 3 I HN 0.855 nan 8.210 nan 0.000 0.424 4 A N 6.519 129.299 122.820 -0.068 0.000 2.317 4 A HA 0.807 5.128 4.320 0.003 0.000 0.327 4 A C -0.702 176.828 177.584 -0.090 0.000 1.178 4 A CA -0.461 51.535 52.037 -0.068 0.000 0.817 4 A CB 0.645 19.591 19.000 -0.090 0.000 1.189 4 A HN 0.531 nan 8.150 nan 0.000 0.489 5 I N 3.840 124.347 120.570 -0.105 0.000 2.337 5 I HA 0.207 4.378 4.170 0.003 0.000 0.285 5 I C -0.491 175.653 176.117 0.045 0.000 1.041 5 I CA -0.292 60.971 61.300 -0.063 0.000 1.199 5 I CB 0.780 38.675 38.000 -0.175 0.000 1.370 5 I HN 0.240 nan 8.210 nan 0.000 0.470 6 V N 6.241 126.181 119.914 0.044 0.000 2.334 6 V HA 0.717 4.838 4.120 0.003 0.000 0.267 6 V C 0.954 177.102 176.094 0.090 0.000 1.040 6 V CA 0.278 62.620 62.300 0.070 0.000 0.866 6 V CB 0.604 32.457 31.823 0.049 0.000 1.019 6 V HN 1.086 nan 8.190 nan 0.000 0.468 7 G N 3.226 112.090 108.800 0.108 0.000 4.077 7 G HA2 0.330 4.291 3.960 0.003 0.000 0.199 7 G HA3 0.330 4.291 3.960 0.003 0.000 0.199 7 G C 0.545 175.520 174.900 0.126 0.000 1.302 7 G CA 0.615 45.774 45.100 0.098 0.000 0.918 7 G HN 1.772 nan 8.290 nan 0.000 0.369 8 A N -0.375 122.551 122.820 0.177 0.000 5.585 8 A HA 0.425 4.747 4.320 0.003 0.000 0.295 8 A C 2.059 179.741 177.584 0.163 0.000 1.985 8 A CA 2.839 55.000 52.037 0.207 0.000 0.716 8 A CB -1.695 17.418 19.000 0.188 0.000 1.237 8 A HN 3.095 nan 8.150 nan 0.000 0.371 9 G N -3.630 105.253 108.800 0.139 0.000 2.782 9 G HA2 0.349 4.310 3.960 0.003 0.000 0.228 9 G HA3 0.349 4.310 3.960 0.003 0.000 0.228 9 G C 0.918 175.897 174.900 0.131 0.000 1.372 9 G CA 1.739 46.912 45.100 0.122 0.000 0.862 9 G HN 2.570 nan 8.290 nan 0.000 0.547 10 A N -0.941 121.950 122.820 0.118 0.000 1.933 10 A HA 0.188 4.510 4.320 0.003 0.000 0.218 10 A C 2.551 180.203 177.584 0.114 0.000 1.175 10 A CA 2.823 54.925 52.037 0.109 0.000 0.628 10 A CB -0.281 18.777 19.000 0.096 0.000 0.814 10 A HN 1.917 nan 8.150 nan 0.000 0.444 11 L N -0.747 120.557 121.223 0.135 0.000 2.084 11 L HA 0.207 4.548 4.340 0.003 0.000 0.202 11 L C 2.341 179.364 176.870 0.254 0.000 1.074 11 L CA 2.202 57.145 54.840 0.171 0.000 0.757 11 L CB -0.930 41.246 42.059 0.195 0.000 0.918 11 L HN 0.220 nan 8.230 nan 0.000 0.444 12 G N -0.073 108.873 108.800 0.243 0.000 2.402 12 G HA2 -0.171 3.791 3.960 0.003 0.000 0.216 12 G HA3 -0.171 3.791 3.960 0.003 0.000 0.216 12 G C 1.548 176.646 174.900 0.331 0.000 1.162 12 G CA 1.074 46.337 45.100 0.273 0.000 0.777 12 G HN 0.408 nan 8.290 nan 0.000 0.539 13 L N -1.102 120.311 121.223 0.317 0.000 2.109 13 L HA 0.018 4.360 4.340 0.003 0.000 0.207 13 L C 2.545 179.591 176.870 0.293 0.000 1.086 13 L CA 0.822 55.879 54.840 0.361 0.000 0.760 13 L CB -0.431 41.728 42.059 0.168 0.000 0.910 13 L HN 0.253 nan 8.230 nan 0.000 0.437 14 Y N -0.049 120.289 120.300 0.064 0.000 2.114 14 Y HA -0.298 4.254 4.550 0.003 0.000 0.284 14 Y C 2.412 178.310 175.900 -0.005 0.000 1.143 14 Y CA 1.578 59.642 58.100 -0.059 0.000 1.135 14 Y CB -0.424 37.889 38.460 -0.245 0.000 0.980 14 Y HN 0.032 nan 8.280 nan 0.000 0.499 15 Y N -0.340 120.031 120.300 0.119 0.000 2.314 15 Y HA 0.043 4.595 4.550 0.002 0.000 0.293 15 Y C 2.664 178.608 175.900 0.072 0.000 1.129 15 Y CA 0.908 59.050 58.100 0.070 0.000 1.201 15 Y CB -1.104 37.507 38.460 0.251 0.000 0.999 15 Y HN 0.184 nan 8.280 nan 0.000 0.541 16 G N -0.352 108.609 108.800 0.268 0.000 2.422 16 G HA2 -0.213 3.748 3.960 0.003 0.000 0.218 16 G HA3 -0.213 3.748 3.960 0.003 0.000 0.218 16 G C 1.924 177.010 174.900 0.310 0.000 1.146 16 G CA 0.990 46.187 45.100 0.161 0.000 0.769 16 G HN 0.453 nan 8.290 nan 0.000 0.547 17 A N 0.447 123.476 122.820 0.349 0.000 1.898 17 A HA 0.186 4.508 4.320 0.003 0.000 0.216 17 A C 2.394 180.128 177.584 0.249 0.000 1.181 17 A CA 1.008 53.225 52.037 0.299 0.000 0.620 17 A CB -0.340 18.759 19.000 0.165 0.000 0.819 17 A HN 0.338 nan 8.150 nan 0.000 0.442 18 L N -0.721 120.557 121.223 0.093 0.000 2.156 18 L HA -0.099 4.242 4.340 0.003 0.000 0.208 18 L C 2.460 179.310 176.870 -0.033 0.000 1.095 18 L CA 0.611 55.439 54.840 -0.020 0.000 0.770 18 L CB -0.406 41.568 42.059 -0.142 0.000 0.914 18 L HN 0.374 nan 8.230 nan 0.000 0.439 19 L N -0.250 120.967 121.223 -0.010 0.000 2.056 19 L HA -0.222 4.120 4.340 0.003 0.000 0.207 19 L C 2.729 179.566 176.870 -0.055 0.000 1.078 19 L CA 1.443 56.236 54.840 -0.079 0.000 0.749 19 L CB -0.378 41.600 42.059 -0.134 0.000 0.901 19 L HN 0.410 nan 8.230 nan 0.000 0.433 20 Q N -0.623 119.183 119.800 0.009 0.000 2.378 20 Q HA -0.160 4.181 4.340 0.003 0.000 0.205 20 Q C 2.217 178.224 176.000 0.011 0.000 0.954 20 Q CA 0.669 56.485 55.803 0.022 0.000 0.901 20 Q CB -0.154 28.637 28.738 0.087 0.000 0.981 20 Q HN 0.250 nan 8.270 nan 0.000 0.483 21 R N 1.170 121.666 120.500 -0.006 0.000 2.148 21 R HA -0.031 4.311 4.340 0.003 0.000 0.223 21 R C 1.271 177.499 176.300 -0.119 0.000 1.088 21 R CA 1.449 57.493 56.100 -0.092 0.000 0.985 21 R CB 0.025 30.156 30.300 -0.283 0.000 0.880 21 R HN 0.444 nan 8.270 nan 0.000 0.451 22 S N -1.161 114.478 115.700 -0.103 0.000 2.622 22 S HA 0.205 4.676 4.470 0.003 0.000 0.236 22 S C 0.620 175.177 174.600 -0.073 0.000 0.956 22 S CA 0.174 58.318 58.200 -0.093 0.000 0.971 22 S CB 0.481 63.624 63.200 -0.095 0.000 0.782 22 S HN 0.412 nan 8.310 nan 0.000 0.468 23 G N 0.308 109.073 108.800 -0.059 0.000 2.401 23 G HA2 -0.166 3.795 3.960 0.003 0.000 0.283 23 G HA3 -0.166 3.795 3.960 0.003 0.000 0.283 23 G C -0.504 174.364 174.900 -0.053 0.000 1.117 23 G CA -0.195 44.876 45.100 -0.047 0.000 1.051 23 G HN 0.571 nan 8.290 nan 0.000 0.510 24 E N -0.448 119.718 120.200 -0.057 0.000 2.266 24 E HA 0.483 4.834 4.350 0.003 0.000 0.268 24 E C -0.644 175.921 176.600 -0.058 0.000 0.879 24 E CA -0.857 55.503 56.400 -0.066 0.000 0.762 24 E CB 1.280 30.920 29.700 -0.101 0.000 1.199 24 E HN 0.139 nan 8.360 nan 0.000 0.422 25 D N 2.310 122.681 120.400 -0.047 0.000 2.383 25 D HA 0.141 4.783 4.640 0.003 0.000 0.245 25 D C -1.182 175.068 176.300 -0.082 0.000 1.263 25 D CA 0.055 54.020 54.000 -0.059 0.000 0.936 25 D CB 0.184 40.995 40.800 0.019 0.000 1.053 25 D HN 0.023 nan 8.370 nan 0.000 0.507 26 V N 5.741 125.562 119.914 -0.154 0.000 2.347 26 V HA 0.208 4.329 4.120 0.003 0.000 0.280 26 V C 0.038 175.996 176.094 -0.227 0.000 1.021 26 V CA -0.777 61.412 62.300 -0.186 0.000 0.847 26 V CB 1.377 33.062 31.823 -0.231 0.000 0.990 26 V HN 0.508 nan 8.190 nan 0.000 0.444 27 H N 5.217 124.245 119.070 -0.069 0.000 2.661 27 H HA 0.351 4.908 4.556 0.003 0.000 0.290 27 H C -0.699 174.671 175.328 0.069 0.000 1.082 27 H CA -0.313 55.811 56.048 0.128 0.000 1.234 27 H CB 0.756 30.582 29.762 0.106 0.000 1.387 27 H HN 0.452 nan 8.280 nan 0.000 0.476 28 F N 2.549 122.664 119.950 0.275 0.000 2.443 28 F HA 0.055 4.583 4.527 0.002 0.000 0.353 28 F C 0.463 176.427 175.800 0.274 0.000 1.101 28 F CA -0.596 57.534 58.000 0.217 0.000 1.226 28 F CB 0.742 39.833 39.000 0.150 0.000 1.140 28 F HN 0.341 nan 8.300 nan 0.000 0.557 29 L N 5.723 127.167 121.223 0.368 0.000 2.295 29 L HA 0.478 4.820 4.340 0.003 0.000 0.281 29 L C -1.407 175.615 176.870 0.254 0.000 1.018 29 L CA -0.366 54.644 54.840 0.282 0.000 0.841 29 L CB 0.164 42.324 42.059 0.167 0.000 1.218 29 L HN 0.311 nan 8.230 nan 0.000 0.424 30 L N 5.061 126.435 121.223 0.252 0.000 2.334 30 L HA 0.571 4.912 4.340 0.003 0.000 0.272 30 L C 0.857 177.817 176.870 0.150 0.000 1.020 30 L CA -0.190 54.776 54.840 0.210 0.000 0.812 30 L CB 1.418 43.622 42.059 0.242 0.000 1.264 30 L HN 0.727 nan 8.230 nan 0.000 0.439 31 R N 0.550 121.127 120.500 0.128 0.000 2.196 31 R HA 0.158 4.499 4.340 0.003 0.000 0.186 31 R C 1.918 178.282 176.300 0.108 0.000 1.163 31 R CA 0.115 56.273 56.100 0.096 0.000 1.146 31 R CB 0.239 30.587 30.300 0.080 0.000 1.113 31 R HN 0.618 nan 8.270 nan 0.000 0.513 32 R N 1.145 121.706 120.500 0.101 0.000 2.070 32 R HA -0.105 4.237 4.340 0.003 0.000 0.233 32 R C -0.313 176.042 176.300 0.092 0.000 1.137 32 R CA 2.254 58.406 56.100 0.088 0.000 0.945 32 R CB -0.073 30.273 30.300 0.078 0.000 0.845 32 R HN 0.329 nan 8.270 nan 0.000 0.430 33 D N -0.561 119.896 120.400 0.094 0.000 3.088 33 D HA 0.004 4.646 4.640 0.003 0.000 0.310 33 D C 0.182 176.537 176.300 0.092 0.000 1.351 33 D CA -0.510 53.532 54.000 0.070 0.000 0.921 33 D CB -0.169 40.650 40.800 0.030 0.000 1.045 33 D HN 0.352 nan 8.370 nan 0.000 0.504 34 Y N 1.833 122.141 120.300 0.013 0.000 2.243 34 Y HA -0.134 4.418 4.550 0.003 0.000 0.293 34 Y C 2.038 177.933 175.900 -0.008 0.000 1.124 34 Y CA 1.523 59.628 58.100 0.009 0.000 1.159 34 Y CB 0.406 38.882 38.460 0.028 0.000 1.008 34 Y HN 0.150 nan 8.280 nan 0.000 0.527 35 E N -0.108 120.054 120.200 -0.063 0.000 2.208 35 E HA -0.089 4.263 4.350 0.003 0.000 0.193 35 E C 1.942 178.459 176.600 -0.139 0.000 0.988 35 E CA 0.941 57.254 56.400 -0.145 0.000 0.828 35 E CB -0.283 29.414 29.700 -0.005 0.000 0.763 35 E HN 0.471 nan 8.360 nan 0.000 0.478 36 A N 0.908 123.674 122.820 -0.090 0.000 2.132 36 A HA 0.175 4.496 4.320 0.003 0.000 0.213 36 A C 2.024 179.539 177.584 -0.115 0.000 1.154 36 A CA 0.198 52.187 52.037 -0.080 0.000 0.753 36 A CB -0.165 18.811 19.000 -0.039 0.000 0.826 36 A HN 0.211 nan 8.150 nan 0.000 0.469 37 I N -1.283 119.195 120.570 -0.154 0.000 2.729 37 I HA 0.002 4.174 4.170 0.003 0.000 0.256 37 I C 2.757 178.745 176.117 -0.216 0.000 1.115 37 I CA 0.805 61.997 61.300 -0.180 0.000 1.446 37 I CB -0.089 37.805 38.000 -0.176 0.000 1.176 37 I HN 0.261 nan 8.210 nan 0.000 0.446 38 A N 0.802 123.438 122.820 -0.307 0.000 1.972 38 A HA -0.085 4.237 4.320 0.003 0.000 0.219 38 A C 2.296 179.754 177.584 -0.209 0.000 1.169 38 A CA 1.880 53.730 52.037 -0.312 0.000 0.635 38 A CB -1.191 17.472 19.000 -0.561 0.000 0.810 38 A HN 0.457 nan 8.150 nan 0.000 0.446 39 G N -1.227 107.456 108.800 -0.195 0.000 2.430 39 G HA2 -0.106 3.856 3.960 0.003 0.000 0.216 39 G HA3 -0.106 3.856 3.960 0.003 0.000 0.216 39 G C 1.419 176.245 174.900 -0.125 0.000 1.146 39 G CA 0.941 45.961 45.100 -0.134 0.000 0.793 39 G HN 0.605 nan 8.290 nan 0.000 0.537 40 N N -1.041 117.576 118.700 -0.138 0.000 2.684 40 N HA 0.358 5.099 4.740 0.003 0.000 0.220 40 N C 0.809 176.216 175.510 -0.172 0.000 1.037 40 N CA 0.617 53.585 53.050 -0.137 0.000 0.975 40 N CB 1.472 39.895 38.487 -0.106 0.000 1.426 40 N HN 0.409 nan 8.380 nan 0.000 0.450 41 G N 0.847 109.543 108.800 -0.173 0.000 2.354 41 G HA2 0.100 4.062 3.960 0.003 0.000 0.582 41 G HA3 0.100 4.062 3.960 0.003 0.000 0.582 41 G C -1.832 172.953 174.900 -0.192 0.000 1.316 41 G CA -0.731 44.256 45.100 -0.189 0.000 0.995 41 G HN 0.267 nan 8.290 nan 0.000 0.573 42 L N -2.081 119.007 121.223 -0.226 0.000 2.307 42 L HA 0.921 5.263 4.340 0.003 0.000 0.284 42 L C -0.040 176.654 176.870 -0.294 0.000 1.023 42 L CA -1.036 53.655 54.840 -0.248 0.000 0.810 42 L CB 1.533 43.410 42.059 -0.305 0.000 1.231 42 L HN 0.514 nan 8.230 nan 0.000 0.423 43 K N 3.394 123.616 120.400 -0.296 0.000 2.240 43 K HA 0.594 4.916 4.320 0.003 0.000 0.271 43 K C -1.071 175.190 176.600 -0.564 0.000 1.018 43 K CA -0.771 55.233 56.287 -0.471 0.000 0.874 43 K CB 2.155 34.395 32.500 -0.434 0.000 1.098 43 K HN 0.515 nan 8.250 nan 0.000 0.458 44 V N 4.809 124.262 119.914 -0.768 0.000 2.364 44 V HA 0.259 4.380 4.120 0.003 0.000 0.272 44 V C -0.649 175.084 176.094 -0.602 0.000 1.036 44 V CA -0.576 61.345 62.300 -0.632 0.000 0.880 44 V CB -0.063 31.226 31.823 -0.890 0.000 0.991 44 V HN 0.552 nan 8.190 nan 0.000 0.460 45 F N 3.578 123.406 119.950 -0.205 0.000 2.334 45 F HA 0.548 5.076 4.527 0.003 0.000 0.367 45 F C 0.656 176.485 175.800 0.048 0.000 1.115 45 F CA 0.168 58.118 58.000 -0.083 0.000 1.116 45 F CB 1.604 40.535 39.000 -0.115 0.000 1.230 45 F HN 0.472 nan 8.300 nan 0.000 0.484 46 S N 3.251 119.099 115.700 0.246 0.000 2.600 46 S HA 0.524 4.996 4.470 0.003 0.000 0.300 46 S C 0.995 175.749 174.600 0.256 0.000 1.087 46 S CA -0.838 57.556 58.200 0.324 0.000 0.965 46 S CB 0.981 64.420 63.200 0.399 0.000 1.089 46 S HN 0.602 nan 8.310 nan 0.000 0.496 47 I N 0.827 121.536 120.570 0.232 0.000 2.928 47 I HA 0.254 4.425 4.170 0.003 0.000 0.266 47 I C 0.461 176.674 176.117 0.160 0.000 1.234 47 I CA 0.617 61.992 61.300 0.125 0.000 1.483 47 I CB -0.279 37.719 38.000 -0.004 0.000 1.097 47 I HN 0.290 nan 8.210 nan 0.000 0.455 48 N N 2.492 121.343 118.700 0.252 0.000 2.455 48 N HA 0.312 5.054 4.740 0.003 0.000 0.258 48 N C 0.234 175.846 175.510 0.170 0.000 1.158 48 N CA 0.680 53.846 53.050 0.194 0.000 0.893 48 N CB 0.395 39.010 38.487 0.213 0.000 1.173 48 N HN 0.588 nan 8.380 nan 0.000 0.503 49 G N 0.794 109.691 108.800 0.163 0.000 2.999 49 G HA2 -0.192 3.770 3.960 0.003 0.000 0.686 49 G HA3 -0.192 3.770 3.960 0.003 0.000 0.686 49 G C -1.109 173.905 174.900 0.190 0.000 1.057 49 G CA -0.917 44.270 45.100 0.145 0.000 0.784 49 G HN 0.174 nan 8.290 nan 0.000 0.575 50 D N 0.600 121.081 120.400 0.136 0.000 2.362 50 D HA 0.644 5.285 4.640 0.003 0.000 0.242 50 D C 0.621 176.994 176.300 0.121 0.000 1.132 50 D CA 0.935 54.965 54.000 0.051 0.000 0.907 50 D CB 0.906 41.665 40.800 -0.069 0.000 1.195 50 D HN 0.800 nan 8.370 nan 0.000 0.429 51 F N -2.133 117.724 119.950 -0.156 0.000 2.654 51 F HA 0.552 5.080 4.527 0.002 0.000 0.308 51 F C -0.826 174.853 175.800 -0.201 0.000 1.108 51 F CA -1.079 56.834 58.000 -0.144 0.000 0.957 51 F CB 1.250 40.197 39.000 -0.088 0.000 1.309 51 F HN 0.189 nan 8.300 nan 0.000 0.446 52 T N 1.054 115.520 114.554 -0.147 0.000 2.863 52 T HA 0.760 5.112 4.350 0.003 0.000 0.285 52 T C -1.102 173.556 174.700 -0.070 0.000 1.009 52 T CA -0.788 61.162 62.100 -0.250 0.000 0.989 52 T CB 1.694 70.430 68.868 -0.221 0.000 1.004 52 T HN 0.825 nan 8.240 nan 0.000 0.455 53 L N 4.279 125.430 121.223 -0.119 0.000 2.276 53 L HA 0.365 4.707 4.340 0.003 0.000 0.286 53 L C -1.722 175.088 176.870 -0.101 0.000 1.024 53 L CA -2.314 52.505 54.840 -0.034 0.000 0.826 53 L CB 1.798 43.858 42.059 0.002 0.000 1.211 53 L HN 0.487 nan 8.230 nan 0.000 0.422 54 P HA -0.087 nan 4.420 nan 0.000 0.215 54 P C -0.011 177.079 177.300 -0.350 0.000 1.157 54 P CA 1.236 64.201 63.100 -0.226 0.000 0.859 54 P CB 0.227 31.804 31.700 -0.205 0.000 0.786 55 H N -1.181 117.860 119.070 -0.049 0.000 2.459 55 H HA 0.464 5.021 4.556 0.003 0.000 0.332 55 H C -0.697 174.602 175.328 -0.048 0.000 1.094 55 H CA -0.578 55.438 56.048 -0.054 0.000 1.224 55 H CB 1.782 31.520 29.762 -0.041 0.000 1.449 55 H HN -0.202 nan 8.280 nan 0.000 0.484 56 V N 3.839 123.783 119.914 0.051 0.000 2.577 56 V HA 0.112 4.234 4.120 0.003 0.000 0.303 56 V C -0.027 176.089 176.094 0.036 0.000 1.042 56 V CA -0.980 61.335 62.300 0.025 0.000 0.872 56 V CB 2.170 33.920 31.823 -0.122 0.000 0.998 56 V HN 0.640 nan 8.190 nan 0.000 0.423 57 K N 3.753 124.203 120.400 0.085 0.000 2.166 57 K HA 0.385 4.706 4.320 0.003 0.000 0.273 57 K C 0.480 177.135 176.600 0.091 0.000 1.095 57 K CA 0.025 56.326 56.287 0.024 0.000 0.985 57 K CB 0.508 32.997 32.500 -0.019 0.000 1.172 57 K HN 0.840 nan 8.250 nan 0.000 0.401 58 G N 2.139 110.906 108.800 -0.054 0.000 2.379 58 G HA2 0.474 4.436 3.960 0.003 0.000 0.327 58 G HA3 0.474 4.436 3.960 0.003 0.000 0.327 58 G C -1.330 173.577 174.900 0.011 0.000 1.145 58 G CA -0.381 44.780 45.100 0.101 0.000 0.905 58 G HN 0.356 nan 8.290 nan 0.000 0.466 59 Y N 0.523 121.024 120.300 0.334 0.000 2.576 59 Y HA 0.527 5.078 4.550 0.003 0.000 0.346 59 Y C 1.096 177.002 175.900 0.009 0.000 1.018 59 Y CA -1.211 56.997 58.100 0.180 0.000 1.050 59 Y CB 2.468 41.005 38.460 0.128 0.000 1.280 59 Y HN 0.510 nan 8.280 nan 0.000 0.474 60 R N 0.643 121.092 120.500 -0.084 0.000 2.476 60 R HA 0.640 4.981 4.340 0.003 0.000 0.276 60 R C -1.035 175.230 176.300 -0.058 0.000 0.941 60 R CA 0.208 56.191 56.100 -0.195 0.000 1.088 60 R CB 0.257 30.211 30.300 -0.576 0.000 1.216 60 R HN 0.535 nan 8.270 nan 0.000 0.533 61 A N 2.030 124.857 122.820 0.011 0.000 2.427 61 A HA 0.589 4.911 4.320 0.003 0.000 0.298 61 A C -2.350 175.236 177.584 0.002 0.000 1.036 61 A CA -1.401 50.641 52.037 0.009 0.000 0.701 61 A CB 2.102 21.100 19.000 -0.004 0.000 1.250 61 A HN -0.044 nan 8.150 nan 0.000 0.412 62 P HA -0.176 nan 4.420 nan 0.000 0.220 62 P C 0.877 178.118 177.300 -0.097 0.000 1.148 62 P CA 1.420 64.488 63.100 -0.054 0.000 0.803 62 P CB 0.207 31.893 31.700 -0.024 0.000 0.782 63 E N 0.971 121.134 120.200 -0.063 0.000 2.274 63 E HA -0.163 4.188 4.350 0.003 0.000 0.194 63 E C 1.512 178.059 176.600 -0.088 0.000 0.996 63 E CA 0.892 57.253 56.400 -0.066 0.000 0.840 63 E CB -0.744 28.938 29.700 -0.031 0.000 0.772 63 E HN 0.428 nan 8.360 nan 0.000 0.491 64 E N 0.927 121.071 120.200 -0.093 0.000 2.152 64 E HA -0.027 4.324 4.350 0.003 0.000 0.192 64 E C 2.259 178.663 176.600 -0.327 0.000 0.983 64 E CA 0.702 57.051 56.400 -0.086 0.000 0.818 64 E CB -0.143 29.617 29.700 0.099 0.000 0.758 64 E HN 0.321 nan 8.360 nan 0.000 0.467 65 I N 0.635 120.880 120.570 -0.542 0.000 2.233 65 I HA -0.050 4.121 4.170 0.003 0.000 0.243 65 I C 1.468 177.325 176.117 -0.434 0.000 1.093 65 I CA 0.836 61.694 61.300 -0.738 0.000 1.380 65 I CB -0.691 36.933 38.000 -0.627 0.000 1.067 65 I HN 0.169 nan 8.210 nan 0.000 0.413 66 G N 0.573 109.204 108.800 -0.282 0.000 2.660 66 G HA2 -0.165 3.796 3.960 0.003 0.000 0.215 66 G HA3 -0.165 3.796 3.960 0.003 0.000 0.215 66 G C -2.805 171.976 174.900 -0.199 0.000 1.345 66 G CA -1.033 43.949 45.100 -0.197 0.000 0.877 66 G HN 0.089 nan 8.290 nan 0.000 0.549 67 P HA 0.444 nan 4.420 nan 0.000 0.268 67 P C 0.060 177.260 177.300 -0.167 0.000 1.205 67 P CA 0.212 63.227 63.100 -0.142 0.000 0.771 67 P CB 0.572 32.210 31.700 -0.102 0.000 0.858 68 M N 1.799 121.303 119.600 -0.159 0.000 2.644 68 M HA 0.220 4.702 4.480 0.003 0.000 0.304 68 M C 0.718 176.948 176.300 -0.116 0.000 1.215 68 M CA -0.587 54.621 55.300 -0.152 0.000 0.871 68 M CB 2.092 34.592 32.600 -0.167 0.000 1.740 68 M HN 0.262 nan 8.290 nan 0.000 0.464 69 D N 0.747 121.091 120.400 -0.093 0.000 2.162 69 D HA 0.099 4.740 4.640 0.003 0.000 0.203 69 D C 0.011 176.262 176.300 -0.082 0.000 0.967 69 D CA 1.267 55.221 54.000 -0.077 0.000 0.840 69 D CB 0.586 41.350 40.800 -0.060 0.000 0.972 69 D HN 0.228 nan 8.370 nan 0.000 0.482 70 L N -0.146 121.025 121.223 -0.088 0.000 2.409 70 L HA 0.472 4.813 4.340 0.003 0.000 0.262 70 L C -1.588 175.223 176.870 -0.099 0.000 0.992 70 L CA -0.928 53.859 54.840 -0.088 0.000 0.817 70 L CB 2.586 44.596 42.059 -0.081 0.000 1.350 70 L HN -0.245 nan 8.230 nan 0.000 0.411 71 V N 5.228 125.081 119.914 -0.101 0.000 2.524 71 V HA 0.557 4.678 4.120 0.003 0.000 0.297 71 V C -1.522 174.531 176.094 -0.069 0.000 1.035 71 V CA -0.446 61.793 62.300 -0.102 0.000 0.867 71 V CB 1.796 33.532 31.823 -0.146 0.000 1.004 71 V HN 0.683 nan 8.190 nan 0.000 0.426 72 L N 7.342 128.542 121.223 -0.039 0.000 2.268 72 L HA 0.470 4.812 4.340 0.003 0.000 0.289 72 L C 0.006 176.887 176.870 0.019 0.000 1.064 72 L CA 0.199 55.043 54.840 0.007 0.000 0.824 72 L CB 1.579 43.666 42.059 0.048 0.000 1.202 72 L HN 0.566 nan 8.230 nan 0.000 0.433 73 V N 3.249 123.172 119.914 0.015 0.000 2.353 73 V HA 0.360 4.482 4.120 0.003 0.000 0.264 73 V C 1.080 177.216 176.094 0.070 0.000 1.049 73 V CA -0.048 62.282 62.300 0.049 0.000 0.896 73 V CB 0.736 32.589 31.823 0.050 0.000 1.025 73 V HN 0.884 nan 8.190 nan 0.000 0.475 74 G N 4.501 113.354 108.800 0.089 0.000 3.651 74 G HA2 0.273 4.235 3.960 0.003 0.000 0.279 74 G HA3 0.273 4.235 3.960 0.003 0.000 0.279 74 G C 0.303 175.243 174.900 0.067 0.000 1.024 74 G CA -0.295 44.864 45.100 0.098 0.000 0.813 74 G HN 0.537 nan 8.290 nan 0.000 0.518 75 L N 0.337 121.588 121.223 0.047 0.000 2.492 75 L HA 0.203 4.544 4.340 0.003 0.000 0.280 75 L C 0.510 177.312 176.870 -0.113 0.000 1.240 75 L CA -0.260 54.566 54.840 -0.023 0.000 0.831 75 L CB 0.675 42.722 42.059 -0.021 0.000 1.100 75 L HN -0.040 nan 8.230 nan 0.000 0.505 76 K N 0.136 120.375 120.400 -0.269 0.000 2.270 76 K HA 0.075 4.397 4.320 0.003 0.000 0.276 76 K C 1.000 177.227 176.600 -0.622 0.000 1.023 76 K CA 0.181 56.173 56.287 -0.491 0.000 0.955 76 K CB 1.076 33.081 32.500 -0.826 0.000 0.975 76 K HN 0.630 nan 8.250 nan 0.000 0.471 77 T N -0.240 114.069 114.554 -0.408 0.000 3.118 77 T HA -0.058 4.294 4.350 0.003 0.000 0.260 77 T C 1.453 176.038 174.700 -0.192 0.000 1.139 77 T CA 0.518 62.474 62.100 -0.240 0.000 1.085 77 T CB -0.565 68.256 68.868 -0.079 0.000 0.934 77 T HN 0.570 nan 8.240 nan 0.000 0.518 78 F N 1.122 121.055 119.950 -0.029 0.000 2.502 78 F HA 0.571 5.100 4.527 0.002 0.000 0.298 78 F C 1.696 177.457 175.800 -0.066 0.000 1.111 78 F CA -0.302 57.677 58.000 -0.035 0.000 1.445 78 F CB -0.394 38.601 39.000 -0.009 0.000 1.081 78 F HN 0.209 nan 8.300 nan 0.000 0.558 79 A N 0.601 123.313 122.820 -0.179 0.000 3.012 79 A HA 0.306 4.627 4.320 0.003 0.000 0.295 79 A C 0.820 178.220 177.584 -0.307 0.000 1.338 79 A CA -0.390 51.571 52.037 -0.127 0.000 0.981 79 A CB -0.978 17.958 19.000 -0.106 0.000 1.091 79 A HN 0.273 nan 8.150 nan 0.000 0.602 80 N N 0.293 118.762 118.700 -0.386 0.000 2.463 80 N HA -0.086 4.656 4.740 0.003 0.000 0.181 80 N C 1.870 177.060 175.510 -0.533 0.000 1.078 80 N CA 1.262 53.840 53.050 -0.787 0.000 0.902 80 N CB 0.092 38.233 38.487 -0.577 0.000 0.970 80 N HN 0.594 nan 8.380 nan 0.000 0.451 81 S N -0.282 115.282 115.700 -0.227 0.000 2.515 81 S HA 0.047 4.519 4.470 0.003 0.000 0.231 81 S C 1.507 176.074 174.600 -0.056 0.000 0.987 81 S CA 0.364 58.507 58.200 -0.095 0.000 0.936 81 S CB 0.000 63.176 63.200 -0.040 0.000 0.766 81 S HN 0.169 nan 8.310 nan 0.000 0.528 82 R N -0.547 119.899 120.500 -0.090 0.000 2.356 82 R HA 0.334 4.676 4.340 0.003 0.000 0.234 82 R C 0.961 177.315 176.300 0.090 0.000 0.929 82 R CA -0.075 56.023 56.100 -0.004 0.000 1.084 82 R CB -0.283 30.014 30.300 -0.006 0.000 1.105 82 R HN 0.538 nan 8.270 nan 0.000 0.515 83 Y N 0.752 121.083 120.300 0.052 0.000 2.145 83 Y HA -0.268 4.283 4.550 0.003 0.000 0.286 83 Y C 2.683 178.684 175.900 0.169 0.000 1.145 83 Y CA 0.706 58.868 58.100 0.104 0.000 1.148 83 Y CB 0.229 38.745 38.460 0.093 0.000 0.981 83 Y HN 0.164 nan 8.280 nan 0.000 0.507 84 E N 1.155 121.511 120.200 0.259 0.000 2.028 84 E HA -0.236 4.115 4.350 0.003 0.000 0.191 84 E C 1.843 178.550 176.600 0.179 0.000 0.988 84 E CA 1.768 58.274 56.400 0.176 0.000 0.799 84 E CB -0.087 29.641 29.700 0.047 0.000 0.755 84 E HN 0.744 nan 8.360 nan 0.000 0.447 85 E N 0.027 120.302 120.200 0.124 0.000 2.204 85 E HA -0.135 4.216 4.350 0.003 0.000 0.194 85 E C 2.273 178.926 176.600 0.088 0.000 0.989 85 E CA 0.816 57.269 56.400 0.088 0.000 0.824 85 E CB -0.271 29.465 29.700 0.059 0.000 0.756 85 E HN 0.261 nan 8.360 nan 0.000 0.477 86 L N 0.040 121.331 121.223 0.114 0.000 2.416 86 L HA 0.181 4.523 4.340 0.003 0.000 0.216 86 L C 2.041 178.948 176.870 0.063 0.000 1.098 86 L CA 0.300 55.192 54.840 0.087 0.000 0.840 86 L CB 0.165 42.282 42.059 0.098 0.000 0.981 86 L HN 0.147 nan 8.230 nan 0.000 0.462 87 I N -1.602 119.028 120.570 0.099 0.000 3.883 87 I HA 0.008 4.180 4.170 0.003 0.000 0.305 87 I C 2.390 178.457 176.117 -0.084 0.000 1.247 87 I CA -0.021 61.256 61.300 -0.038 0.000 1.350 87 I CB 0.114 38.033 38.000 -0.135 0.000 1.194 87 I HN 0.033 nan 8.210 nan 0.000 0.441 88 R N 2.804 123.390 120.500 0.144 0.000 2.134 88 R HA -0.178 4.164 4.340 0.003 0.000 0.248 88 R C -0.868 175.448 176.300 0.026 0.000 1.143 88 R CA 2.308 58.512 56.100 0.173 0.000 0.957 88 R CB -1.790 28.636 30.300 0.209 0.000 0.867 88 R HN 0.177 nan 8.270 nan 0.000 0.441 89 P HA -0.027 nan 4.420 nan 0.000 0.234 89 P C 0.261 177.505 177.300 -0.094 0.000 1.167 89 P CA 1.035 64.108 63.100 -0.046 0.000 0.763 89 P CB 0.030 31.700 31.700 -0.051 0.000 0.835 90 L N -2.515 118.632 121.223 -0.127 0.000 2.607 90 L HA 0.132 4.474 4.340 0.003 0.000 0.228 90 L C 0.322 177.087 176.870 -0.175 0.000 1.123 90 L CA -0.100 54.640 54.840 -0.166 0.000 0.890 90 L CB -0.003 41.944 42.059 -0.188 0.000 1.103 90 L HN -0.288 nan 8.230 nan 0.000 0.468 91 V N 0.817 120.636 119.914 -0.159 0.000 2.368 91 V HA 0.268 4.390 4.120 0.003 0.000 0.266 91 V C -0.102 175.945 176.094 -0.078 0.000 1.045 91 V CA -0.238 61.973 62.300 -0.149 0.000 0.899 91 V CB 1.148 32.887 31.823 -0.141 0.000 1.006 91 V HN 0.151 nan 8.190 nan 0.000 0.470 92 E N 2.914 123.067 120.200 -0.078 0.000 2.320 92 E HA 0.352 4.703 4.350 0.003 0.000 0.264 92 E C -0.270 176.306 176.600 -0.040 0.000 0.923 92 E CA -0.830 55.539 56.400 -0.052 0.000 0.796 92 E CB 1.510 31.175 29.700 -0.059 0.000 1.262 92 E HN 0.675 nan 8.360 nan 0.000 0.428 93 E N 0.912 121.097 120.200 -0.026 0.000 2.341 93 E HA 0.250 4.601 4.350 0.003 0.000 0.256 93 E C 0.043 176.628 176.600 -0.025 0.000 1.125 93 E CA 1.026 57.415 56.400 -0.018 0.000 0.939 93 E CB -0.514 29.180 29.700 -0.011 0.000 0.991 93 E HN 0.752 nan 8.360 nan 0.000 0.458 94 G N 3.409 112.193 108.800 -0.028 0.000 2.255 94 G HA2 -0.207 3.755 3.960 0.003 0.000 0.196 94 G HA3 -0.207 3.755 3.960 0.003 0.000 0.196 94 G C 0.302 175.174 174.900 -0.046 0.000 0.998 94 G CA -0.048 45.033 45.100 -0.032 0.000 0.656 94 G HN 0.560 nan 8.290 nan 0.000 0.490 95 T N 2.684 117.201 114.554 -0.062 0.000 2.888 95 T HA 0.460 4.811 4.350 0.003 0.000 0.301 95 T C 0.306 174.954 174.700 -0.087 0.000 1.001 95 T CA 0.754 62.800 62.100 -0.090 0.000 1.147 95 T CB 0.956 69.747 68.868 -0.128 0.000 0.931 95 T HN 0.664 nan 8.240 nan 0.000 0.541 96 Q N 2.776 122.525 119.800 -0.086 0.000 2.340 96 Q HA 0.617 4.958 4.340 0.003 0.000 0.268 96 Q C -1.178 174.765 176.000 -0.096 0.000 1.031 96 Q CA -0.878 54.881 55.803 -0.073 0.000 0.804 96 Q CB 1.500 30.212 28.738 -0.043 0.000 1.286 96 Q HN 0.571 nan 8.270 nan 0.000 0.448 97 I N 3.121 123.627 120.570 -0.107 0.000 2.336 97 I HA 0.289 4.461 4.170 0.003 0.000 0.292 97 I C -0.763 175.302 176.117 -0.086 0.000 0.991 97 I CA -1.049 60.171 61.300 -0.132 0.000 1.227 97 I CB 1.300 39.179 38.000 -0.202 0.000 1.366 97 I HN 0.522 nan 8.210 nan 0.000 0.466 98 L N 6.288 127.472 121.223 -0.065 0.000 2.307 98 L HA 0.587 4.929 4.340 0.003 0.000 0.284 98 L C -0.145 176.701 176.870 -0.040 0.000 1.023 98 L CA 0.235 55.055 54.840 -0.033 0.000 0.810 98 L CB 1.760 43.827 42.059 0.015 0.000 1.231 98 L HN 0.628 nan 8.230 nan 0.000 0.423 99 T N 5.591 120.117 114.554 -0.046 0.000 2.812 99 T HA 0.519 4.871 4.350 0.003 0.000 0.282 99 T C 0.308 174.983 174.700 -0.042 0.000 0.990 99 T CA -0.415 61.662 62.100 -0.038 0.000 0.960 99 T CB 0.510 69.345 68.868 -0.054 0.000 0.948 99 T HN 0.642 nan 8.240 nan 0.000 0.438 100 L N 4.032 125.243 121.223 -0.020 0.000 2.906 100 L HA 0.313 4.655 4.340 0.003 0.000 0.255 100 L C 1.279 178.143 176.870 -0.012 0.000 1.166 100 L CA -0.581 54.238 54.840 -0.036 0.000 0.977 100 L CB 0.231 42.281 42.059 -0.016 0.000 1.313 100 L HN 0.683 nan 8.230 nan 0.000 0.549 101 Q N 0.347 120.148 119.800 0.002 0.000 2.394 101 Q HA 0.217 4.558 4.340 0.003 0.000 0.248 101 Q C -0.623 175.366 176.000 -0.019 0.000 0.992 101 Q CA -0.484 55.323 55.803 0.006 0.000 0.888 101 Q CB 0.626 29.376 28.738 0.020 0.000 1.257 101 Q HN 0.132 nan 8.270 nan 0.000 0.462 102 N N 0.420 119.112 118.700 -0.014 0.000 2.525 102 N HA 0.406 5.148 4.740 0.003 0.000 0.271 102 N C 0.552 176.031 175.510 -0.052 0.000 1.194 102 N CA 0.909 53.941 53.050 -0.030 0.000 0.964 102 N CB 0.922 39.413 38.487 0.008 0.000 1.126 102 N HN 0.963 nan 8.380 nan 0.000 0.452 103 G N -0.328 108.413 108.800 -0.097 0.000 2.615 103 G HA2 -0.187 3.775 3.960 0.003 0.000 0.218 103 G HA3 -0.187 3.775 3.960 0.003 0.000 0.218 103 G C -0.872 173.933 174.900 -0.158 0.000 1.339 103 G CA -0.579 44.433 45.100 -0.146 0.000 0.884 103 G HN 0.453 nan 8.290 nan 0.000 0.559 104 L N 0.158 121.285 121.223 -0.160 0.000 2.335 104 L HA 0.692 5.033 4.340 0.003 0.000 0.268 104 L C 1.792 178.677 176.870 0.025 0.000 1.016 104 L CA 0.305 55.078 54.840 -0.112 0.000 0.805 104 L CB 1.454 43.398 42.059 -0.192 0.000 1.311 104 L HN 2.404 nan 8.230 nan 0.000 0.456 105 G N -0.086 108.774 108.800 0.101 0.000 2.176 105 G HA2 -0.269 3.693 3.960 0.003 0.000 0.253 105 G HA3 -0.269 3.693 3.960 0.003 0.000 0.253 105 G C 0.699 175.652 174.900 0.088 0.000 0.979 105 G CA 0.377 45.561 45.100 0.140 0.000 0.641 105 G HN 0.630 nan 8.290 nan 0.000 0.530 106 N N 0.539 119.271 118.700 0.052 0.000 2.251 106 N HA 0.044 4.785 4.740 0.003 0.000 0.181 106 N C 1.900 177.371 175.510 -0.066 0.000 1.019 106 N CA 1.505 54.597 53.050 0.070 0.000 0.862 106 N CB -0.239 38.289 38.487 0.069 0.000 0.992 106 N HN 0.521 nan 8.380 nan 0.000 0.429 107 E N 1.134 121.245 120.200 -0.149 0.000 2.106 107 E HA -0.111 4.240 4.350 0.003 0.000 0.192 107 E C 1.654 177.846 176.600 -0.680 0.000 0.984 107 E CA 0.932 57.096 56.400 -0.395 0.000 0.806 107 E CB -0.001 29.502 29.700 -0.328 0.000 0.750 107 E HN 0.350 nan 8.360 nan 0.000 0.458 108 E N 0.161 120.135 120.200 -0.377 0.000 2.107 108 E HA -0.022 4.329 4.350 0.003 0.000 0.191 108 E C 1.830 178.352 176.600 -0.131 0.000 0.982 108 E CA 1.131 57.395 56.400 -0.227 0.000 0.809 108 E CB -0.161 29.606 29.700 0.111 0.000 0.756 108 E HN 0.274 nan 8.360 nan 0.000 0.459 109 A N 0.104 122.889 122.820 -0.059 0.000 2.067 109 A HA -0.002 4.320 4.320 0.003 0.000 0.217 109 A C 1.974 179.509 177.584 -0.081 0.000 1.156 109 A CA 0.667 52.707 52.037 0.005 0.000 0.683 109 A CB -0.266 18.826 19.000 0.154 0.000 0.808 109 A HN 0.174 nan 8.150 nan 0.000 0.455 110 L N -1.370 119.729 121.223 -0.208 0.000 2.249 110 L HA 0.022 4.364 4.340 0.003 0.000 0.207 110 L C 2.913 179.708 176.870 -0.126 0.000 1.090 110 L CA 0.736 55.436 54.840 -0.233 0.000 0.802 110 L CB -0.261 41.594 42.059 -0.340 0.000 0.947 110 L HN 0.388 nan 8.230 nan 0.000 0.453 111 A N -0.326 122.359 122.820 -0.224 0.000 1.930 111 A HA -0.148 4.174 4.320 0.003 0.000 0.217 111 A C 2.292 179.840 177.584 -0.060 0.000 1.175 111 A CA 2.040 53.991 52.037 -0.145 0.000 0.627 111 A CB -0.726 18.118 19.000 -0.259 0.000 0.815 111 A HN 0.341 nan 8.150 nan 0.000 0.443 112 T N -0.139 114.367 114.554 -0.081 0.000 2.867 112 T HA -0.017 4.334 4.350 0.003 0.000 0.268 112 T C 1.711 176.325 174.700 -0.143 0.000 1.057 112 T CA 1.264 63.324 62.100 -0.066 0.000 1.136 112 T CB -0.181 68.661 68.868 -0.043 0.000 0.874 112 T HN 0.318 nan 8.240 nan 0.000 0.466 113 L N -1.185 119.886 121.223 -0.255 0.000 2.307 113 L HA 0.213 4.555 4.340 0.003 0.000 0.211 113 L C 1.176 177.557 176.870 -0.816 0.000 1.099 113 L CA 0.960 55.459 54.840 -0.568 0.000 0.816 113 L CB 0.173 41.782 42.059 -0.750 0.000 0.952 113 L HN 0.217 nan 8.230 nan 0.000 0.455 114 F N -1.523 118.385 119.950 -0.070 0.000 2.675 114 F HA 0.487 5.015 4.527 0.002 0.000 0.315 114 F C 0.756 176.530 175.800 -0.044 0.000 0.888 114 F CA 0.206 58.169 58.000 -0.062 0.000 1.100 114 F CB 0.523 39.469 39.000 -0.089 0.000 0.908 114 F HN -0.183 nan 8.300 nan 0.000 0.657 115 G N 0.104 108.978 108.800 0.123 0.000 2.312 115 G HA2 0.410 4.372 3.960 0.003 0.000 0.322 115 G HA3 0.410 4.372 3.960 0.003 0.000 0.322 115 G C 0.196 175.147 174.900 0.086 0.000 1.645 115 G CA -0.431 44.721 45.100 0.086 0.000 0.919 115 G HN 0.334 nan 8.290 nan 0.000 0.699 116 A N 1.048 123.940 122.820 0.120 0.000 1.969 116 A HA 0.077 4.399 4.320 0.003 0.000 0.218 116 A C 2.096 179.802 177.584 0.204 0.000 1.169 116 A CA 2.111 54.285 52.037 0.228 0.000 0.635 116 A CB -0.247 18.931 19.000 0.296 0.000 0.810 116 A HN 1.079 nan 8.150 nan 0.000 0.445 117 E N 0.677 120.947 120.200 0.117 0.000 2.347 117 E HA -0.161 4.191 4.350 0.003 0.000 0.196 117 E C 1.587 178.223 176.600 0.059 0.000 1.008 117 E CA 0.800 57.249 56.400 0.082 0.000 0.852 117 E CB -0.366 29.365 29.700 0.051 0.000 0.783 117 E HN 0.726 nan 8.360 nan 0.000 0.505 118 R N 0.455 120.985 120.500 0.049 0.000 2.200 118 R HA 0.177 4.519 4.340 0.003 0.000 0.208 118 R C 0.565 176.865 176.300 0.000 0.000 1.033 118 R CA 0.156 56.262 56.100 0.011 0.000 1.000 118 R CB 0.136 30.431 30.300 -0.008 0.000 0.906 118 R HN 0.095 nan 8.270 nan 0.000 0.462 119 I N 2.574 123.159 120.570 0.025 0.000 2.379 119 I HA 0.155 4.327 4.170 0.003 0.000 0.290 119 I C -0.022 176.123 176.117 0.047 0.000 1.063 119 I CA -0.792 60.504 61.300 -0.007 0.000 1.351 119 I CB 0.336 38.273 38.000 -0.105 0.000 1.410 119 I HN -0.042 nan 8.210 nan 0.000 0.505 120 I N 5.317 125.893 120.570 0.009 0.000 2.404 120 I HA 0.525 4.697 4.170 0.003 0.000 0.293 120 I C 0.746 176.862 176.117 -0.000 0.000 0.992 120 I CA -0.095 61.219 61.300 0.023 0.000 1.149 120 I CB 1.911 39.920 38.000 0.015 0.000 1.315 120 I HN 0.607 nan 8.210 nan 0.000 0.446 121 G N 3.299 112.107 108.800 0.013 0.000 2.356 121 G HA2 0.645 4.606 3.960 0.003 0.000 0.322 121 G HA3 0.645 4.606 3.960 0.003 0.000 0.322 121 G C -0.506 174.364 174.900 -0.051 0.000 1.125 121 G CA -0.732 44.357 45.100 -0.017 0.000 0.885 121 G HN 0.815 nan 8.290 nan 0.000 0.467 122 G N 0.046 108.790 108.800 -0.092 0.000 2.675 122 G HA2 0.491 4.452 3.960 0.003 0.000 0.297 122 G HA3 0.491 4.452 3.960 0.003 0.000 0.297 122 G C -0.744 174.044 174.900 -0.187 0.000 1.399 122 G CA -0.450 44.557 45.100 -0.155 0.000 0.981 122 G HN 1.055 nan 8.290 nan 0.000 0.519 123 V N 3.326 123.115 119.914 -0.209 0.000 2.372 123 V HA 0.703 4.824 4.120 0.003 0.000 0.261 123 V C 0.416 176.201 176.094 -0.515 0.000 1.055 123 V CA -0.203 61.898 62.300 -0.331 0.000 0.930 123 V CB 0.235 31.882 31.823 -0.294 0.000 1.031 123 V HN 0.979 nan 8.190 nan 0.000 0.479 124 A N 6.968 129.504 122.820 -0.473 0.000 2.317 124 A HA 0.832 5.153 4.320 0.003 0.000 0.327 124 A C -0.834 176.489 177.584 -0.436 0.000 1.178 124 A CA -0.531 51.303 52.037 -0.337 0.000 0.817 124 A CB 0.690 19.654 19.000 -0.060 0.000 1.189 124 A HN 0.856 nan 8.150 nan 0.000 0.489 125 F N 2.712 122.693 119.950 0.051 0.000 2.307 125 F HA 0.457 4.985 4.527 0.002 0.000 0.369 125 F C -0.159 175.669 175.800 0.047 0.000 1.076 125 F CA -0.267 57.741 58.000 0.013 0.000 1.149 125 F CB 0.910 39.897 39.000 -0.022 0.000 1.410 125 F HN 0.342 nan 8.300 nan 0.000 0.481 126 L N 3.059 124.375 121.223 0.155 0.000 2.376 126 L HA 0.495 4.837 4.340 0.003 0.000 0.275 126 L C -1.103 175.789 176.870 0.036 0.000 0.987 126 L CA -0.596 54.308 54.840 0.107 0.000 0.828 126 L CB 1.501 43.630 42.059 0.118 0.000 1.249 126 L HN 0.568 nan 8.230 nan 0.000 0.409 127 C N 3.201 122.465 119.300 -0.060 0.000 2.200 127 C HA 0.558 5.020 4.460 0.003 0.000 0.328 127 C C 0.262 175.230 174.990 -0.038 0.000 1.148 127 C CA -0.609 58.351 59.018 -0.097 0.000 1.624 127 C CB -0.957 26.573 27.740 -0.349 0.000 2.167 127 C HN 0.757 nan 8.230 nan 0.000 0.484 128 S N 2.901 118.646 115.700 0.075 0.000 2.652 128 S HA 0.436 4.908 4.470 0.003 0.000 0.273 128 S C -0.972 173.692 174.600 0.107 0.000 1.172 128 S CA -0.748 57.484 58.200 0.052 0.000 1.009 128 S CB 0.748 63.928 63.200 -0.033 0.000 1.094 128 S HN 0.773 nan 8.310 nan 0.000 0.471 129 N N 1.987 120.752 118.700 0.108 0.000 2.447 129 N HA 0.721 5.462 4.740 0.003 0.000 0.271 129 N C -0.155 175.446 175.510 0.153 0.000 1.226 129 N CA -0.825 52.281 53.050 0.093 0.000 0.980 129 N CB 0.787 39.294 38.487 0.033 0.000 1.206 129 N HN 0.969 nan 8.380 nan 0.000 0.558 130 R N -3.246 117.348 120.500 0.156 0.000 2.781 130 R HA 0.633 4.974 4.340 0.003 0.000 0.269 130 R C -0.632 175.795 176.300 0.212 0.000 1.025 130 R CA -0.560 55.682 56.100 0.236 0.000 0.914 130 R CB 0.485 30.873 30.300 0.147 0.000 1.236 130 R HN 0.755 nan 8.270 nan 0.000 0.465 131 G N 1.554 110.491 108.800 0.227 0.000 3.038 131 G HA2 -0.174 3.787 3.960 0.003 0.000 0.241 131 G HA3 -0.174 3.787 3.960 0.003 0.000 0.241 131 G C -0.898 174.065 174.900 0.104 0.000 0.968 131 G CA 0.079 45.258 45.100 0.132 0.000 0.949 131 G HN 0.813 nan 8.290 nan 0.000 0.394 132 E N 3.124 123.384 120.200 0.100 0.000 2.129 132 E HA 0.544 4.896 4.350 0.003 0.000 0.268 132 E C -2.405 174.222 176.600 0.045 0.000 0.900 132 E CA -2.458 53.976 56.400 0.057 0.000 0.755 132 E CB 1.753 31.478 29.700 0.041 0.000 1.117 132 E HN 0.169 nan 8.360 nan 0.000 0.410 133 P HA -0.186 nan 4.420 nan 0.000 0.191 133 P C 0.518 177.819 177.300 0.001 0.000 0.906 133 P CA 1.947 65.059 63.100 0.021 0.000 1.011 133 P CB -0.468 31.242 31.700 0.017 0.000 1.090 134 G N 1.368 110.164 108.800 -0.006 0.000 2.151 134 G HA2 -0.148 3.813 3.960 0.003 0.000 0.156 134 G HA3 -0.148 3.813 3.960 0.003 0.000 0.156 134 G C -0.337 174.533 174.900 -0.051 0.000 1.017 134 G CA -0.625 44.445 45.100 -0.050 0.000 0.686 134 G HN 0.511 nan 8.290 nan 0.000 0.503 135 E N -0.592 119.603 120.200 -0.009 0.000 2.248 135 E HA 0.607 4.958 4.350 0.003 0.000 0.267 135 E C -0.639 175.932 176.600 -0.047 0.000 0.877 135 E CA -0.959 55.435 56.400 -0.010 0.000 0.759 135 E CB 3.036 32.778 29.700 0.070 0.000 1.182 135 E HN 0.156 nan 8.360 nan 0.000 0.418 136 V N 2.201 122.047 119.914 -0.112 0.000 2.540 136 V HA 0.309 4.431 4.120 0.003 0.000 0.302 136 V C -1.031 174.971 176.094 -0.155 0.000 1.035 136 V CA -0.931 61.333 62.300 -0.060 0.000 0.873 136 V CB 1.416 33.251 31.823 0.020 0.000 0.992 136 V HN 0.677 nan 8.190 nan 0.000 0.428 137 H N 2.737 121.874 119.070 0.113 0.000 2.691 137 H HA 0.345 4.903 4.556 0.003 0.000 0.281 137 H C -0.057 175.296 175.328 0.042 0.000 1.121 137 H CA -0.314 55.797 56.048 0.105 0.000 1.254 137 H CB 0.371 30.159 29.762 0.043 0.000 1.390 137 H HN 0.748 nan 8.280 nan 0.000 0.491 138 H N 4.716 123.780 119.070 -0.009 0.000 2.819 138 H HA 0.077 4.635 4.556 0.003 0.000 0.303 138 H C 0.123 175.419 175.328 -0.053 0.000 1.058 138 H CA 0.051 55.987 56.048 -0.185 0.000 1.471 138 H CB 0.818 30.417 29.762 -0.272 0.000 1.480 138 H HN 0.701 nan 8.280 nan 0.000 0.517 139 L N 4.124 125.099 121.223 -0.413 0.000 2.672 139 L HA 0.338 4.680 4.340 0.003 0.000 0.236 139 L C 0.888 177.495 176.870 -0.439 0.000 1.092 139 L CA 0.449 55.104 54.840 -0.308 0.000 0.887 139 L CB 0.911 42.901 42.059 -0.115 0.000 1.168 139 L HN 0.738 nan 8.230 nan 0.000 0.502 140 G N -1.412 106.998 108.800 -0.651 0.000 2.411 140 G HA2 0.490 4.452 3.960 0.003 0.000 0.295 140 G HA3 0.490 4.452 3.960 0.003 0.000 0.295 140 G C -0.346 174.425 174.900 -0.216 0.000 1.542 140 G CA -0.040 44.806 45.100 -0.424 0.000 0.814 140 G HN 0.114 nan 8.290 nan 0.000 0.557 141 A N -0.490 122.303 122.820 -0.045 0.000 5.578 141 A HA 0.377 4.698 4.320 0.003 0.000 0.312 141 A C 2.184 179.946 177.584 0.297 0.000 1.861 141 A CA 3.384 55.482 52.037 0.103 0.000 0.719 141 A CB -1.306 17.727 19.000 0.056 0.000 1.323 141 A HN 3.124 nan 8.150 nan 0.000 0.387 142 G N -2.553 106.420 108.800 0.289 0.000 2.559 142 G HA2 0.195 4.156 3.960 0.003 0.000 0.202 142 G HA3 0.195 4.156 3.960 0.003 0.000 0.202 142 G C 0.104 175.248 174.900 0.406 0.000 0.992 142 G CA 0.981 46.318 45.100 0.395 0.000 0.764 142 G HN 1.892 nan 8.290 nan 0.000 0.525 143 R N 0.482 121.166 120.500 0.306 0.000 2.643 143 R HA 0.628 4.970 4.340 0.003 0.000 0.270 143 R C -0.341 176.102 176.300 0.238 0.000 1.061 143 R CA 0.043 56.287 56.100 0.240 0.000 1.107 143 R CB 0.677 31.081 30.300 0.175 0.000 0.999 143 R HN 0.224 nan 8.270 nan 0.000 0.460 144 I N 2.913 123.507 120.570 0.040 0.000 2.569 144 I HA 0.374 4.545 4.170 0.003 0.000 0.296 144 I C -0.260 175.828 176.117 -0.048 0.000 1.028 144 I CA -1.209 60.014 61.300 -0.128 0.000 1.082 144 I CB 2.118 39.807 38.000 -0.518 0.000 1.264 144 I HN 0.550 nan 8.210 nan 0.000 0.429 145 I N 6.278 126.827 120.570 -0.036 0.000 2.382 145 I HA 0.377 4.549 4.170 0.003 0.000 0.286 145 I C -0.615 175.463 176.117 -0.066 0.000 1.002 145 I CA -0.457 60.840 61.300 -0.006 0.000 1.135 145 I CB 1.479 39.529 38.000 0.083 0.000 1.288 145 I HN 0.268 nan 8.210 nan 0.000 0.448 146 L N 5.766 126.954 121.223 -0.058 0.000 2.307 146 L HA 0.800 5.142 4.340 0.003 0.000 0.282 146 L C 0.426 177.287 176.870 -0.016 0.000 1.051 146 L CA -0.347 54.462 54.840 -0.051 0.000 0.804 146 L CB 1.586 43.624 42.059 -0.036 0.000 1.197 146 L HN 0.718 nan 8.230 nan 0.000 0.431 147 G N 1.554 110.349 108.800 -0.008 0.000 2.706 147 G HA2 0.472 4.434 3.960 0.003 0.000 0.297 147 G HA3 0.472 4.434 3.960 0.003 0.000 0.297 147 G C -1.410 173.508 174.900 0.031 0.000 1.403 147 G CA -0.541 44.566 45.100 0.010 0.000 0.954 147 G HN 0.604 nan 8.290 nan 0.000 0.500 148 E N 1.091 121.313 120.200 0.037 0.000 2.313 148 E HA 0.378 4.730 4.350 0.003 0.000 0.272 148 E C 0.115 176.777 176.600 0.104 0.000 1.038 148 E CA -0.805 55.636 56.400 0.067 0.000 0.863 148 E CB 1.876 31.603 29.700 0.045 0.000 1.060 148 E HN 0.260 nan 8.360 nan 0.000 0.402 149 F N 2.280 122.223 119.950 -0.011 0.000 2.074 149 F HA 0.044 4.573 4.527 0.002 0.000 0.293 149 F C 0.841 176.640 175.800 -0.000 0.000 1.116 149 F CA 0.802 58.798 58.000 -0.007 0.000 1.212 149 F CB 0.251 39.248 39.000 -0.005 0.000 0.998 149 F HN 0.361 nan 8.300 nan 0.000 0.471 150 L N 2.789 124.016 121.223 0.006 0.000 2.313 150 L HA 0.190 4.531 4.340 0.003 0.000 0.282 150 L C -1.811 175.034 176.870 -0.041 0.000 1.092 150 L CA -1.290 53.501 54.840 -0.082 0.000 0.831 150 L CB 0.815 42.882 42.059 0.013 0.000 1.159 150 L HN 0.041 nan 8.230 nan 0.000 0.442 151 P HA 0.037 nan 4.420 nan 0.000 0.245 151 P C 0.028 177.313 177.300 -0.023 0.000 1.212 151 P CA 0.503 63.573 63.100 -0.050 0.000 0.774 151 P CB 0.025 31.685 31.700 -0.066 0.000 0.999 152 R N 1.136 121.627 120.500 -0.015 0.000 2.415 152 R HA 0.387 4.728 4.340 0.003 0.000 0.292 152 R C -1.608 174.692 176.300 -0.001 0.000 1.295 152 R CA -0.194 55.901 56.100 -0.009 0.000 1.137 152 R CB -0.011 30.282 30.300 -0.012 0.000 1.135 152 R HN -0.050 nan 8.270 nan 0.000 0.560 153 D N 0.507 120.908 120.400 0.002 0.000 2.842 153 D HA -0.027 4.615 4.640 0.003 0.000 0.248 153 D C -0.052 176.250 176.300 0.003 0.000 1.140 153 D CA -0.370 53.631 54.000 0.002 0.000 0.728 153 D CB 1.604 42.405 40.800 0.003 0.000 1.595 153 D HN 0.057 nan 8.370 nan 0.000 0.450 154 T N 0.999 115.554 114.554 0.002 0.000 2.851 154 T HA 0.116 4.467 4.350 0.003 0.000 0.262 154 T C 1.730 176.433 174.700 0.005 0.000 1.043 154 T CA 1.915 64.017 62.100 0.003 0.000 1.140 154 T CB -0.498 68.371 68.868 0.002 0.000 0.872 154 T HN 0.472 nan 8.240 nan 0.000 0.446 155 G N 0.767 109.569 108.800 0.003 0.000 2.408 155 G HA2 -0.139 3.823 3.960 0.003 0.000 0.217 155 G HA3 -0.139 3.823 3.960 0.003 0.000 0.217 155 G C 1.788 176.690 174.900 0.004 0.000 1.150 155 G CA 0.332 45.433 45.100 0.002 0.000 0.776 155 G HN 0.436 nan 8.290 nan 0.000 0.542 156 R N -0.232 120.271 120.500 0.005 0.000 2.075 156 R HA 0.050 4.391 4.340 0.003 0.000 0.232 156 R C 2.485 178.794 176.300 0.014 0.000 1.126 156 R CA 0.936 57.040 56.100 0.006 0.000 0.963 156 R CB -0.238 30.066 30.300 0.006 0.000 0.858 156 R HN 0.270 nan 8.270 nan 0.000 0.435 157 I N 1.124 121.705 120.570 0.017 0.000 2.315 157 I HA -0.186 3.986 4.170 0.003 0.000 0.248 157 I C 2.016 178.151 176.117 0.030 0.000 1.117 157 I CA 1.353 62.668 61.300 0.025 0.000 1.404 157 I CB -0.938 37.073 38.000 0.019 0.000 1.071 157 I HN 0.165 nan 8.210 nan 0.000 0.419 158 E N 0.992 121.205 120.200 0.021 0.000 2.106 158 E HA -0.188 4.163 4.350 0.003 0.000 0.192 158 E C 2.061 178.674 176.600 0.022 0.000 0.984 158 E CA 0.916 57.329 56.400 0.021 0.000 0.806 158 E CB -0.115 29.593 29.700 0.013 0.000 0.750 158 E HN 0.560 nan 8.360 nan 0.000 0.458 159 E N 0.450 120.658 120.200 0.013 0.000 2.110 159 E HA -0.112 4.239 4.350 0.003 0.000 0.193 159 E C 2.242 178.845 176.600 0.005 0.000 0.988 159 E CA 0.526 56.928 56.400 0.002 0.000 0.804 159 E CB -0.015 29.681 29.700 -0.008 0.000 0.745 159 E HN 0.141 nan 8.360 nan 0.000 0.458 160 L N 0.199 121.440 121.223 0.030 0.000 2.072 160 L HA -0.101 4.240 4.340 0.003 0.000 0.205 160 L C 2.452 179.427 176.870 0.175 0.000 1.079 160 L CA 0.884 55.766 54.840 0.069 0.000 0.752 160 L CB -0.248 41.874 42.059 0.105 0.000 0.906 160 L HN 0.121 nan 8.230 nan 0.000 0.436 161 A N -0.136 122.768 122.820 0.140 0.000 1.902 161 A HA -0.184 4.137 4.320 0.003 0.000 0.217 161 A C 2.482 180.142 177.584 0.126 0.000 1.181 161 A CA 1.705 53.830 52.037 0.147 0.000 0.623 161 A CB -0.794 18.249 19.000 0.072 0.000 0.818 161 A HN 0.396 nan 8.150 nan 0.000 0.443 162 A N -0.865 121.995 122.820 0.067 0.000 1.933 162 A HA -0.135 4.187 4.320 0.003 0.000 0.218 162 A C 2.251 179.846 177.584 0.019 0.000 1.175 162 A CA 1.815 53.874 52.037 0.037 0.000 0.628 162 A CB -0.519 18.489 19.000 0.014 0.000 0.814 162 A HN 0.578 nan 8.150 nan 0.000 0.444 163 M N -1.780 117.812 119.600 -0.013 0.000 2.117 163 M HA -0.110 4.372 4.480 0.003 0.000 0.262 163 M C 1.762 177.976 176.300 -0.143 0.000 1.065 163 M CA 1.778 57.010 55.300 -0.114 0.000 1.114 163 M CB -0.234 32.240 32.600 -0.211 0.000 1.361 163 M HN 0.425 nan 8.290 nan 0.000 0.408 164 F N 0.112 120.039 119.950 -0.038 0.000 2.186 164 F HA -0.092 4.436 4.527 0.003 0.000 0.299 164 F C 2.485 178.275 175.800 -0.017 0.000 1.090 164 F CA 1.273 59.251 58.000 -0.037 0.000 1.307 164 F CB -0.435 38.528 39.000 -0.062 0.000 1.019 164 F HN 0.101 nan 8.300 nan 0.000 0.489 165 R N -0.217 120.379 120.500 0.161 0.000 2.115 165 R HA -0.130 4.211 4.340 0.003 0.000 0.230 165 R C 2.120 178.445 176.300 0.042 0.000 1.111 165 R CA 0.860 57.014 56.100 0.090 0.000 0.976 165 R CB -0.320 30.020 30.300 0.066 0.000 0.870 165 R HN 0.299 nan 8.270 nan 0.000 0.445 166 Q N -0.170 119.638 119.800 0.013 0.000 2.224 166 Q HA -0.044 4.297 4.340 0.003 0.000 0.203 166 Q C 1.738 177.719 176.000 -0.033 0.000 0.970 166 Q CA 1.387 57.178 55.803 -0.020 0.000 0.865 166 Q CB 0.083 28.795 28.738 -0.043 0.000 0.922 166 Q HN 0.295 nan 8.270 nan 0.000 0.445 167 A N -0.697 122.109 122.820 -0.024 0.000 2.218 167 A HA 0.335 4.657 4.320 0.003 0.000 0.209 167 A C 1.440 179.017 177.584 -0.012 0.000 1.168 167 A CA 0.990 53.006 52.037 -0.036 0.000 0.804 167 A CB 0.032 19.011 19.000 -0.036 0.000 0.834 167 A HN 0.404 nan 8.150 nan 0.000 0.482 168 G N -1.671 107.143 108.800 0.024 0.000 2.157 168 G HA2 -0.184 3.778 3.960 0.003 0.000 0.239 168 G HA3 -0.184 3.778 3.960 0.003 0.000 0.239 168 G C 0.105 175.058 174.900 0.088 0.000 0.982 168 G CA 0.050 45.170 45.100 0.033 0.000 0.650 168 G HN 0.767 nan 8.290 nan 0.000 0.527 169 V N 1.413 121.415 119.914 0.146 0.000 2.461 169 V HA 0.415 4.537 4.120 0.003 0.000 0.275 169 V C 0.598 176.779 176.094 0.144 0.000 1.047 169 V CA -0.308 62.112 62.300 0.201 0.000 0.955 169 V CB 1.575 33.582 31.823 0.307 0.000 0.988 169 V HN 0.389 nan 8.190 nan 0.000 0.471 170 D N 3.762 124.238 120.400 0.127 0.000 2.412 170 D HA 0.092 4.734 4.640 0.003 0.000 0.257 170 D C -0.523 175.815 176.300 0.062 0.000 1.217 170 D CA 0.363 54.417 54.000 0.089 0.000 0.897 170 D CB 0.438 41.290 40.800 0.087 0.000 1.132 170 D HN 0.614 nan 8.370 nan 0.000 0.493 171 C N 4.640 123.969 119.300 0.047 0.000 2.547 171 C HA 0.758 5.220 4.460 0.003 0.000 0.313 171 C C -0.521 174.481 174.990 0.020 0.000 1.191 171 C CA -0.660 58.365 59.018 0.011 0.000 1.474 171 C CB 1.120 28.880 27.740 0.033 0.000 2.081 171 C HN 0.752 nan 8.230 nan 0.000 0.476 172 R N 1.563 122.067 120.500 0.007 0.000 2.888 172 R HA 0.777 5.119 4.340 0.003 0.000 0.266 172 R C -0.954 175.351 176.300 0.008 0.000 1.020 172 R CA -0.160 55.950 56.100 0.016 0.000 0.963 172 R CB 1.885 32.200 30.300 0.025 0.000 1.197 172 R HN 0.718 nan 8.270 nan 0.000 0.481 173 T N 0.789 115.350 114.554 0.012 0.000 2.824 173 T HA 0.534 4.885 4.350 0.003 0.000 0.282 173 T C -1.009 173.696 174.700 0.009 0.000 0.993 173 T CA -0.394 61.712 62.100 0.009 0.000 0.967 173 T CB 1.557 70.433 68.868 0.012 0.000 0.960 173 T HN 0.491 nan 8.240 nan 0.000 0.441 174 T N 0.760 115.319 114.554 0.007 0.000 2.906 174 T HA 0.358 4.709 4.350 0.003 0.000 0.295 174 T C -0.053 174.649 174.700 0.003 0.000 1.075 174 T CA -0.757 61.346 62.100 0.006 0.000 1.005 174 T CB 1.303 70.176 68.868 0.009 0.000 1.136 174 T HN 0.463 nan 8.240 nan 0.000 0.498 175 D N 0.940 121.340 120.400 -0.000 0.000 2.305 175 D HA 0.100 4.742 4.640 0.003 0.000 0.206 175 D C -0.007 176.288 176.300 -0.008 0.000 0.974 175 D CA 0.408 54.405 54.000 -0.004 0.000 0.871 175 D CB 0.325 41.121 40.800 -0.006 0.000 0.947 175 D HN 0.416 nan 8.370 nan 0.000 0.516 176 D N 0.667 121.064 120.400 -0.005 0.000 2.462 176 D HA 0.089 4.731 4.640 0.003 0.000 0.249 176 D C 0.868 177.172 176.300 0.006 0.000 1.117 176 D CA -0.470 53.527 54.000 -0.005 0.000 0.900 176 D CB 1.294 42.090 40.800 -0.007 0.000 1.039 176 D HN -0.154 nan 8.370 nan 0.000 0.516 177 L N 4.347 125.575 121.223 0.008 0.000 2.109 177 L HA 0.043 4.385 4.340 0.003 0.000 0.207 177 L C 1.992 178.882 176.870 0.034 0.000 1.086 177 L CA 1.680 56.532 54.840 0.021 0.000 0.760 177 L CB -0.182 41.900 42.059 0.038 0.000 0.910 177 L HN 0.230 nan 8.230 nan 0.000 0.437 178 K N -0.603 119.823 120.400 0.044 0.000 2.009 178 K HA -0.230 4.092 4.320 0.003 0.000 0.210 178 K C 2.429 179.142 176.600 0.188 0.000 1.049 178 K CA 1.642 57.990 56.287 0.101 0.000 0.929 178 K CB -0.216 32.329 32.500 0.074 0.000 0.714 178 K HN 0.269 nan 8.250 nan 0.000 0.440 179 R N 0.245 120.806 120.500 0.101 0.000 2.081 179 R HA -0.129 4.213 4.340 0.003 0.000 0.235 179 R C 2.062 178.415 176.300 0.090 0.000 1.131 179 R CA 1.503 57.651 56.100 0.079 0.000 0.960 179 R CB -0.257 30.039 30.300 -0.007 0.000 0.856 179 R HN 0.225 nan 8.270 nan 0.000 0.436 180 A N 1.208 124.061 122.820 0.056 0.000 1.930 180 A HA -0.091 4.231 4.320 0.003 0.000 0.217 180 A C 2.152 179.765 177.584 0.048 0.000 1.175 180 A CA 0.841 52.910 52.037 0.053 0.000 0.627 180 A CB -0.351 18.673 19.000 0.040 0.000 0.815 180 A HN 0.226 nan 8.150 nan 0.000 0.443 181 R N -1.427 119.081 120.500 0.013 0.000 2.075 181 R HA -0.163 4.179 4.340 0.003 0.000 0.232 181 R C 1.923 178.171 176.300 -0.087 0.000 1.126 181 R CA 1.434 57.487 56.100 -0.078 0.000 0.963 181 R CB -0.632 29.579 30.300 -0.148 0.000 0.858 181 R HN 0.792 nan 8.270 nan 0.000 0.435 182 W N 1.346 122.623 121.300 -0.038 0.000 2.402 182 W HA -0.061 4.600 4.660 0.002 0.000 0.286 182 W C 2.171 178.701 176.519 0.017 0.000 1.221 182 W CA 0.551 57.878 57.345 -0.030 0.000 1.257 182 W CB -0.059 29.356 29.460 -0.074 0.000 1.120 182 W HN 0.220 nan 8.180 nan 0.000 0.551 183 E N 0.221 120.555 120.200 0.223 0.000 2.110 183 E HA -0.228 4.124 4.350 0.003 0.000 0.193 183 E C 2.049 178.850 176.600 0.336 0.000 0.988 183 E CA 0.971 57.487 56.400 0.193 0.000 0.804 183 E CB -0.172 29.541 29.700 0.022 0.000 0.745 183 E HN 0.203 nan 8.360 nan 0.000 0.458 184 K N 0.485 121.026 120.400 0.235 0.000 2.155 184 K HA -0.114 4.207 4.320 0.003 0.000 0.203 184 K C 1.983 178.726 176.600 0.238 0.000 1.052 184 K CA 0.340 56.770 56.287 0.238 0.000 0.948 184 K CB 0.125 32.653 32.500 0.046 0.000 0.728 184 K HN 0.035 nan 8.250 nan 0.000 0.448 185 L N 0.983 122.287 121.223 0.135 0.000 2.131 185 L HA -0.156 4.186 4.340 0.003 0.000 0.210 185 L C 2.142 179.114 176.870 0.170 0.000 1.092 185 L CA 1.221 56.102 54.840 0.068 0.000 0.759 185 L CB -0.689 41.329 42.059 -0.068 0.000 0.903 185 L HN -0.035 nan 8.230 nan 0.000 0.435 186 V N -2.347 117.739 119.914 0.285 0.000 2.490 186 V HA -0.308 3.814 4.120 0.003 0.000 0.250 186 V C 2.079 178.350 176.094 0.296 0.000 1.061 186 V CA 1.791 64.269 62.300 0.296 0.000 1.064 186 V CB -0.718 31.357 31.823 0.420 0.000 0.670 186 V HN 0.618 nan 8.190 nan 0.000 0.461 187 W N 0.449 121.876 121.300 0.211 0.000 2.580 187 W HA 0.055 4.717 4.660 0.003 0.000 0.287 187 W C 2.399 179.100 176.519 0.304 0.000 1.175 187 W CA 0.828 58.360 57.345 0.311 0.000 1.409 187 W CB -0.087 29.546 29.460 0.288 0.000 1.101 187 W HN 0.137 nan 8.180 nan 0.000 0.558 188 N N 0.871 119.850 118.700 0.464 0.000 2.043 188 N HA -0.221 4.520 4.740 0.003 0.000 0.193 188 N C 1.726 177.231 175.510 -0.008 0.000 1.037 188 N CA 2.354 55.567 53.050 0.270 0.000 0.851 188 N CB -0.845 37.735 38.487 0.155 0.000 1.027 188 N HN 0.192 nan 8.380 nan 0.000 0.422 189 I N 1.484 121.987 120.570 -0.111 0.000 2.099 189 I HA -0.223 3.949 4.170 0.003 0.000 0.239 189 I C -0.700 175.396 176.117 -0.035 0.000 1.066 189 I CA 1.304 62.473 61.300 -0.218 0.000 1.324 189 I CB -1.306 36.582 38.000 -0.187 0.000 1.037 189 I HN 0.207 nan 8.210 nan 0.000 0.401 190 P HA -0.155 nan 4.420 nan 0.000 0.215 190 P C 1.754 178.796 177.300 -0.431 0.000 1.157 190 P CA 1.836 64.733 63.100 -0.339 0.000 0.859 190 P CB -0.149 31.183 31.700 -0.613 0.000 0.786 191 F N 0.078 119.814 119.950 -0.357 0.000 2.293 191 F HA 0.033 4.560 4.527 0.001 0.000 0.297 191 F C 2.434 178.089 175.800 -0.241 0.000 1.089 191 F CA 0.783 58.497 58.000 -0.478 0.000 1.377 191 F CB -0.752 37.533 39.000 -1.191 0.000 1.051 191 F HN -0.099 nan 8.300 nan 0.000 0.511 192 N N 0.141 118.866 118.700 0.041 0.000 2.300 192 N HA -0.074 4.667 4.740 0.003 0.000 0.179 192 N C 2.121 177.748 175.510 0.195 0.000 1.016 192 N CA 0.915 54.052 53.050 0.145 0.000 0.876 192 N CB -0.305 38.294 38.487 0.186 0.000 0.979 192 N HN 0.331 nan 8.380 nan 0.000 0.432 193 G N 1.753 110.714 108.800 0.267 0.000 2.454 193 G HA2 -0.126 3.835 3.960 0.003 0.000 0.214 193 G HA3 -0.126 3.835 3.960 0.003 0.000 0.214 193 G C 1.606 176.537 174.900 0.050 0.000 1.217 193 G CA 0.211 45.470 45.100 0.265 0.000 0.799 193 G HN 0.104 nan 8.290 nan 0.000 0.538 194 L N 0.055 121.281 121.223 0.005 0.000 2.141 194 L HA -0.064 4.278 4.340 0.003 0.000 0.209 194 L C 2.935 179.802 176.870 -0.005 0.000 1.094 194 L CA 0.478 55.300 54.840 -0.030 0.000 0.763 194 L CB -0.438 41.576 42.059 -0.074 0.000 0.908 194 L HN 0.262 nan 8.230 nan 0.000 0.437 195 C N -0.398 118.915 119.300 0.022 0.000 2.457 195 C HA 0.014 4.476 4.460 0.003 0.000 0.278 195 C C 3.109 178.107 174.990 0.014 0.000 1.309 195 C CA 0.584 59.619 59.018 0.028 0.000 1.735 195 C CB -0.819 26.949 27.740 0.047 0.000 1.992 195 C HN 0.593 nan 8.230 nan 0.000 0.493 196 A N 0.133 122.967 122.820 0.023 0.000 1.897 196 A HA -0.065 4.256 4.320 0.003 0.000 0.215 196 A C 2.007 179.586 177.584 -0.008 0.000 1.181 196 A CA 1.318 53.364 52.037 0.014 0.000 0.620 196 A CB -0.574 18.449 19.000 0.037 0.000 0.821 196 A HN 0.461 nan 8.150 nan 0.000 0.443 197 L N -0.279 120.932 121.223 -0.020 0.000 2.005 197 L HA -0.032 4.309 4.340 0.003 0.000 0.207 197 L C 2.135 178.988 176.870 -0.028 0.000 1.072 197 L CA 1.812 56.630 54.840 -0.037 0.000 0.744 197 L CB -0.471 41.554 42.059 -0.056 0.000 0.895 197 L HN 0.362 nan 8.230 nan 0.000 0.433 198 L N -0.775 120.435 121.223 -0.021 0.000 2.478 198 L HA -0.007 4.334 4.340 0.003 0.000 0.223 198 L C 0.666 177.529 176.870 -0.012 0.000 1.140 198 L CA 0.272 55.103 54.840 -0.016 0.000 0.842 198 L CB -0.337 41.716 42.059 -0.011 0.000 0.953 198 L HN 0.420 nan 8.230 nan 0.000 0.452 199 Q N 0.368 120.161 119.800 -0.011 0.000 2.463 199 Q HA -0.221 4.120 4.340 0.003 0.000 0.299 199 Q C -0.385 175.609 176.000 -0.010 0.000 1.353 199 Q CA 0.521 56.317 55.803 -0.012 0.000 0.828 199 Q CB -1.735 26.995 28.738 -0.015 0.000 1.157 199 Q HN 0.577 nan 8.270 nan 0.000 0.436 200 Q N 0.083 119.880 119.800 -0.004 0.000 2.331 200 Q HA 0.481 4.823 4.340 0.003 0.000 0.272 200 Q C -2.448 173.557 176.000 0.008 0.000 1.062 200 Q CA -2.140 53.664 55.803 0.002 0.000 0.806 200 Q CB 2.698 31.442 28.738 0.009 0.000 1.312 200 Q HN -0.020 nan 8.270 nan 0.000 0.431 201 P HA -0.045 nan 4.420 nan 0.000 0.272 201 P C 0.975 178.305 177.300 0.050 0.000 1.240 201 P CA -0.170 62.935 63.100 0.008 0.000 0.791 201 P CB 0.662 32.363 31.700 0.001 0.000 0.978 202 V N -0.850 119.108 119.914 0.072 0.000 2.568 202 V HA -0.259 3.862 4.120 0.003 0.000 0.253 202 V C 1.920 178.076 176.094 0.102 0.000 1.072 202 V CA 2.194 64.559 62.300 0.109 0.000 1.084 202 V CB -1.800 30.035 31.823 0.021 0.000 0.676 202 V HN 0.583 nan 8.190 nan 0.000 0.469 203 N N 1.148 119.890 118.700 0.069 0.000 2.331 203 N HA -0.111 4.631 4.740 0.003 0.000 0.180 203 N C 1.792 177.336 175.510 0.057 0.000 1.019 203 N CA 1.841 54.925 53.050 0.056 0.000 0.881 203 N CB -0.376 38.134 38.487 0.037 0.000 0.972 203 N HN 0.554 nan 8.380 nan 0.000 0.435 204 L N -0.091 121.164 121.223 0.054 0.000 2.270 204 L HA 0.093 4.435 4.340 0.003 0.000 0.210 204 L C 2.047 178.947 176.870 0.051 0.000 1.104 204 L CA 0.247 55.112 54.840 0.042 0.000 0.804 204 L CB -0.142 41.934 42.059 0.028 0.000 0.937 204 L HN -0.018 nan 8.230 nan 0.000 0.450 205 I N -0.677 119.939 120.570 0.076 0.000 2.315 205 I HA -0.240 3.932 4.170 0.003 0.000 0.248 205 I C 1.975 178.149 176.117 0.095 0.000 1.117 205 I CA 1.085 62.433 61.300 0.081 0.000 1.404 205 I CB -0.148 37.919 38.000 0.111 0.000 1.071 205 I HN 0.118 nan 8.210 nan 0.000 0.419 206 L N 0.006 121.307 121.223 0.131 0.000 2.478 206 L HA 0.083 4.425 4.340 0.003 0.000 0.223 206 L C 2.364 179.278 176.870 0.073 0.000 1.140 206 L CA 1.190 56.103 54.840 0.122 0.000 0.842 206 L CB -1.300 40.842 42.059 0.139 0.000 0.953 206 L HN 0.200 nan 8.230 nan 0.000 0.452 207 A N -1.095 121.758 122.820 0.055 0.000 2.016 207 A HA -0.034 4.288 4.320 0.003 0.000 0.217 207 A C 1.520 179.123 177.584 0.030 0.000 1.162 207 A CA 0.401 52.461 52.037 0.038 0.000 0.662 207 A CB -0.160 18.858 19.000 0.030 0.000 0.812 207 A HN 0.233 nan 8.150 nan 0.000 0.450 208 R N 0.399 120.917 120.500 0.029 0.000 2.254 208 R HA 0.235 4.576 4.340 0.003 0.000 0.318 208 R C 0.286 176.599 176.300 0.021 0.000 1.031 208 R CA 0.200 56.313 56.100 0.021 0.000 0.905 208 R CB 0.864 31.173 30.300 0.015 0.000 1.050 208 R HN 0.539 nan 8.270 nan 0.000 0.456 209 D N 2.341 122.752 120.400 0.018 0.000 2.123 209 D HA -0.210 4.431 4.640 0.003 0.000 0.196 209 D C 1.555 177.863 176.300 0.013 0.000 0.992 209 D CA 1.577 55.587 54.000 0.018 0.000 0.833 209 D CB -0.245 40.564 40.800 0.015 0.000 0.954 209 D HN 0.370 nan 8.370 nan 0.000 0.455 210 V N -1.668 118.251 119.914 0.008 0.000 2.667 210 V HA -0.103 4.019 4.120 0.003 0.000 0.252 210 V C 2.127 178.220 176.094 -0.002 0.000 1.065 210 V CA 1.549 63.851 62.300 0.003 0.000 1.083 210 V CB -0.656 31.167 31.823 0.001 0.000 0.692 210 V HN 0.132 nan 8.190 nan 0.000 0.468 211 S N 0.295 115.995 115.700 -0.001 0.000 2.387 211 S HA -0.031 4.440 4.470 0.003 0.000 0.226 211 S C 2.084 176.677 174.600 -0.013 0.000 1.026 211 S CA 1.392 59.587 58.200 -0.009 0.000 0.972 211 S CB -0.328 62.872 63.200 -0.000 0.000 0.814 211 S HN 0.593 nan 8.310 nan 0.000 0.477 212 R N 1.508 122.013 120.500 0.008 0.000 2.083 212 R HA -0.091 4.250 4.340 0.003 0.000 0.237 212 R C 2.460 178.760 176.300 -0.000 0.000 1.137 212 R CA 1.445 57.556 56.100 0.017 0.000 0.951 212 R CB -0.307 30.015 30.300 0.037 0.000 0.851 212 R HN 0.320 nan 8.270 nan 0.000 0.434 213 K N 1.152 121.553 120.400 0.002 0.000 2.044 213 K HA -0.180 4.142 4.320 0.003 0.000 0.210 213 K C 2.137 178.729 176.600 -0.013 0.000 1.049 213 K CA 1.277 57.564 56.287 -0.000 0.000 0.927 213 K CB -0.200 32.302 32.500 0.003 0.000 0.713 213 K HN 0.168 nan 8.250 nan 0.000 0.443 214 L N 1.069 122.277 121.223 -0.024 0.000 1.971 214 L HA -0.236 4.106 4.340 0.003 0.000 0.215 214 L C 2.352 179.184 176.870 -0.063 0.000 1.072 214 L CA 1.736 56.553 54.840 -0.038 0.000 0.758 214 L CB -0.499 41.533 42.059 -0.044 0.000 0.889 214 L HN 0.125 nan 8.230 nan 0.000 0.433 215 V N 0.105 119.959 119.914 -0.099 0.000 2.278 215 V HA -0.379 3.743 4.120 0.003 0.000 0.251 215 V C 2.642 178.672 176.094 -0.106 0.000 1.062 215 V CA 2.246 64.441 62.300 -0.174 0.000 1.038 215 V CB -0.788 30.890 31.823 -0.242 0.000 0.646 215 V HN 0.492 nan 8.190 nan 0.000 0.447 216 R N 0.051 120.524 120.500 -0.044 0.000 2.096 216 R HA -0.172 4.170 4.340 0.003 0.000 0.240 216 R C 2.488 178.787 176.300 -0.001 0.000 1.139 216 R CA 1.764 57.861 56.100 -0.006 0.000 0.952 216 R CB -0.974 29.333 30.300 0.011 0.000 0.854 216 R HN 0.615 nan 8.270 nan 0.000 0.436 217 G N 0.832 109.628 108.800 -0.007 0.000 2.408 217 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 217 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 217 G C 1.449 176.354 174.900 0.007 0.000 1.150 217 G CA 0.523 45.625 45.100 0.004 0.000 0.776 217 G HN 0.162 nan 8.290 nan 0.000 0.542 218 I N 0.484 121.047 120.570 -0.012 0.000 2.142 218 I HA -0.217 3.955 4.170 0.003 0.000 0.240 218 I C 2.959 179.088 176.117 0.019 0.000 1.078 218 I CA 1.238 62.536 61.300 -0.003 0.000 1.343 218 I CB -0.250 37.723 38.000 -0.045 0.000 1.046 218 I HN 0.132 nan 8.210 nan 0.000 0.405 219 M N 0.107 119.709 119.600 0.003 0.000 2.108 219 M HA -0.242 4.240 4.480 0.003 0.000 0.261 219 M C 2.372 178.719 176.300 0.078 0.000 1.066 219 M CA 1.952 57.282 55.300 0.049 0.000 1.107 219 M CB -0.488 32.138 32.600 0.044 0.000 1.356 219 M HN 0.252 nan 8.290 nan 0.000 0.406 220 L N -0.481 120.775 121.223 0.057 0.000 2.141 220 L HA -0.176 4.166 4.340 0.003 0.000 0.209 220 L C 2.257 179.154 176.870 0.046 0.000 1.094 220 L CA 1.157 56.030 54.840 0.054 0.000 0.763 220 L CB -0.563 41.521 42.059 0.043 0.000 0.908 220 L HN 0.324 nan 8.230 nan 0.000 0.437 221 E N -0.363 119.867 120.200 0.049 0.000 2.072 221 E HA -0.175 4.176 4.350 0.003 0.000 0.191 221 E C 2.289 178.933 176.600 0.073 0.000 0.985 221 E CA 1.229 57.661 56.400 0.054 0.000 0.801 221 E CB -0.009 29.727 29.700 0.061 0.000 0.750 221 E HN 0.264 nan 8.360 nan 0.000 0.452 222 V N 1.452 121.433 119.914 0.112 0.000 2.295 222 V HA -0.261 3.861 4.120 0.003 0.000 0.246 222 V C 2.249 178.410 176.094 0.111 0.000 1.049 222 V CA 1.486 63.903 62.300 0.195 0.000 1.024 222 V CB -0.382 31.579 31.823 0.229 0.000 0.648 222 V HN 0.275 nan 8.190 nan 0.000 0.447 223 I N 0.457 121.068 120.570 0.067 0.000 2.208 223 I HA -0.272 3.899 4.170 0.003 0.000 0.245 223 I C 2.677 178.709 176.117 -0.142 0.000 1.097 223 I CA 1.577 62.868 61.300 -0.015 0.000 1.363 223 I CB -0.566 37.460 38.000 0.044 0.000 1.051 223 I HN 0.307 nan 8.210 nan 0.000 0.413 224 A N 0.777 123.542 122.820 -0.091 0.000 1.902 224 A HA -0.144 4.177 4.320 0.003 0.000 0.217 224 A C 2.417 179.873 177.584 -0.213 0.000 1.181 224 A CA 1.940 53.907 52.037 -0.117 0.000 0.623 224 A CB -1.391 17.583 19.000 -0.042 0.000 0.818 224 A HN 0.474 nan 8.150 nan 0.000 0.443 225 G N -0.865 107.801 108.800 -0.223 0.000 2.422 225 G HA2 0.087 4.048 3.960 0.003 0.000 0.218 225 G HA3 0.087 4.048 3.960 0.003 0.000 0.218 225 G C 1.644 176.007 174.900 -0.895 0.000 1.140 225 G CA 1.290 46.181 45.100 -0.349 0.000 0.775 225 G HN 0.752 nan 8.290 nan 0.000 0.545 226 A N 1.307 123.479 122.820 -1.080 0.000 1.872 226 A HA -0.027 4.295 4.320 0.003 0.000 0.214 226 A C 2.240 179.285 177.584 -0.899 0.000 1.187 226 A CA 1.608 52.788 52.037 -1.427 0.000 0.614 226 A CB -0.414 18.126 19.000 -0.766 0.000 0.826 226 A HN 0.299 nan 8.150 nan 0.000 0.442 227 N N 0.322 118.608 118.700 -0.690 0.000 2.289 227 N HA -0.022 4.720 4.740 0.003 0.000 0.184 227 N C 0.672 175.772 175.510 -0.683 0.000 1.016 227 N CA 1.165 53.690 53.050 -0.875 0.000 0.872 227 N CB -0.299 37.697 38.487 -0.818 0.000 0.973 227 N HN 0.406 nan 8.380 nan 0.000 0.433 228 A N 0.149 122.715 122.820 -0.425 0.000 3.158 228 A HA 0.386 4.708 4.320 0.003 0.000 0.319 228 A C 0.693 178.137 177.584 -0.232 0.000 1.204 228 A CA -0.276 51.622 52.037 -0.232 0.000 0.992 228 A CB 0.495 19.423 19.000 -0.119 0.000 1.110 228 A HN -0.003 nan 8.150 nan 0.000 0.519 229 Q N -0.019 119.615 119.800 -0.276 0.000 2.101 229 Q HA 0.322 4.663 4.340 0.003 0.000 0.236 229 Q C 0.560 176.486 176.000 -0.122 0.000 0.772 229 Q CA 1.094 56.772 55.803 -0.210 0.000 0.944 229 Q CB 1.045 29.548 28.738 -0.391 0.000 1.171 229 Q HN 1.415 nan 8.270 nan 0.000 0.463 230 G N 1.093 109.816 108.800 -0.128 0.000 2.618 230 G HA2 -0.116 3.846 3.960 0.003 0.000 0.180 230 G HA3 -0.116 3.846 3.960 0.003 0.000 0.180 230 G C -1.210 173.645 174.900 -0.075 0.000 1.092 230 G CA -0.265 44.795 45.100 -0.066 0.000 0.856 230 G HN 0.070 nan 8.290 nan 0.000 0.496 231 L N 0.499 121.657 121.223 -0.109 0.000 2.334 231 L HA 0.783 5.125 4.340 0.003 0.000 0.277 231 L C 1.745 178.613 176.870 -0.003 0.000 1.075 231 L CA 0.705 55.488 54.840 -0.095 0.000 0.804 231 L CB 1.387 43.319 42.059 -0.211 0.000 1.174 231 L HN 0.508 nan 8.230 nan 0.000 0.438 232 A N 1.739 124.560 122.820 0.000 0.000 1.968 232 A HA 0.032 4.353 4.320 0.003 0.000 0.217 232 A C 0.999 178.618 177.584 0.059 0.000 1.169 232 A CA 1.490 53.542 52.037 0.024 0.000 0.638 232 A CB -0.182 18.820 19.000 0.004 0.000 0.812 232 A HN 0.637 nan 8.150 nan 0.000 0.446 233 T N -2.096 112.494 114.554 0.061 0.000 2.912 233 T HA 0.547 4.899 4.350 0.003 0.000 0.299 233 T C -1.171 173.611 174.700 0.138 0.000 1.052 233 T CA -0.684 61.480 62.100 0.106 0.000 0.996 233 T CB 0.567 69.463 68.868 0.047 0.000 1.070 233 T HN 0.119 nan 8.240 nan 0.000 0.465 234 F N 3.424 123.338 119.950 -0.061 0.000 2.443 234 F HA 0.476 5.004 4.527 0.002 0.000 0.353 234 F C 0.839 176.593 175.800 -0.077 0.000 1.101 234 F CA -0.774 57.184 58.000 -0.070 0.000 1.226 234 F CB 0.811 39.778 39.000 -0.055 0.000 1.140 234 F HN 0.425 nan 8.300 nan 0.000 0.557 235 I N 4.716 125.228 120.570 -0.096 0.000 2.363 235 I HA 0.186 4.357 4.170 0.003 0.000 0.292 235 I C 0.457 176.575 176.117 0.001 0.000 1.075 235 I CA -0.332 60.906 61.300 -0.104 0.000 1.333 235 I CB 0.319 38.211 38.000 -0.180 0.000 1.415 235 I HN 0.582 nan 8.210 nan 0.000 0.502 236 A N 4.911 127.758 122.820 0.045 0.000 2.366 236 A HA 0.101 4.422 4.320 0.003 0.000 0.249 236 A C 0.906 178.561 177.584 0.120 0.000 1.084 236 A CA -0.328 51.766 52.037 0.095 0.000 0.794 236 A CB 0.261 19.314 19.000 0.088 0.000 1.034 236 A HN 0.722 nan 8.150 nan 0.000 0.491 237 D N 1.537 122.004 120.400 0.111 0.000 2.269 237 D HA -0.035 4.606 4.640 0.003 0.000 0.208 237 D C 1.996 178.372 176.300 0.127 0.000 0.963 237 D CA 1.498 55.566 54.000 0.113 0.000 0.864 237 D CB -0.267 40.583 40.800 0.083 0.000 0.936 237 D HN 0.702 nan 8.370 nan 0.000 0.505 238 G N -0.422 108.453 108.800 0.126 0.000 2.470 238 G HA2 -0.298 3.664 3.960 0.003 0.000 0.220 238 G HA3 -0.298 3.664 3.960 0.003 0.000 0.220 238 G C 1.474 176.468 174.900 0.158 0.000 1.121 238 G CA 0.194 45.366 45.100 0.120 0.000 0.766 238 G HN 0.345 nan 8.290 nan 0.000 0.553 239 Y N 0.844 121.177 120.300 0.055 0.000 2.315 239 Y HA -0.158 4.394 4.550 0.004 0.000 0.288 239 Y C 2.691 178.643 175.900 0.087 0.000 1.154 239 Y CA 0.896 59.032 58.100 0.061 0.000 1.229 239 Y CB 0.161 38.654 38.460 0.056 0.000 0.980 239 Y HN 0.087 nan 8.280 nan 0.000 0.540 240 V N 0.407 120.375 119.914 0.091 0.000 2.233 240 V HA -0.360 3.761 4.120 0.003 0.000 0.247 240 V C 1.975 178.083 176.094 0.024 0.000 1.050 240 V CA 2.322 64.648 62.300 0.043 0.000 1.010 240 V CB -0.632 31.234 31.823 0.072 0.000 0.637 240 V HN 0.451 nan 8.190 nan 0.000 0.444 241 D N -0.078 120.347 120.400 0.043 0.000 2.149 241 D HA -0.181 4.460 4.640 0.003 0.000 0.198 241 D C 1.824 178.146 176.300 0.037 0.000 0.990 241 D CA 1.653 55.682 54.000 0.048 0.000 0.839 241 D CB -0.259 40.573 40.800 0.053 0.000 0.948 241 D HN 0.489 nan 8.370 nan 0.000 0.460 242 D N 0.225 120.621 120.400 -0.008 0.000 2.084 242 D HA -0.101 4.540 4.640 0.003 0.000 0.194 242 D C 2.018 178.285 176.300 -0.054 0.000 0.990 242 D CA 0.778 54.754 54.000 -0.040 0.000 0.826 242 D CB -0.152 40.604 40.800 -0.075 0.000 0.971 242 D HN 0.083 nan 8.370 nan 0.000 0.453 243 M N -0.182 119.315 119.600 -0.171 0.000 2.394 243 M HA 0.029 4.511 4.480 0.003 0.000 0.264 243 M C 1.826 178.305 176.300 0.298 0.000 1.073 243 M CA 0.456 55.777 55.300 0.034 0.000 1.111 243 M CB -0.591 32.002 32.600 -0.012 0.000 1.401 243 M HN 0.043 nan 8.290 nan 0.000 0.448 244 L N 0.332 121.674 121.223 0.198 0.000 2.044 244 L HA -0.107 4.234 4.340 0.003 0.000 0.205 244 L C 2.125 179.104 176.870 0.182 0.000 1.075 244 L CA 1.756 56.731 54.840 0.224 0.000 0.747 244 L CB -0.435 41.713 42.059 0.148 0.000 0.903 244 L HN 0.292 nan 8.230 nan 0.000 0.435 245 E N -1.733 118.552 120.200 0.141 0.000 2.208 245 E HA -0.219 4.133 4.350 0.003 0.000 0.193 245 E C 1.934 178.605 176.600 0.119 0.000 0.988 245 E CA 0.877 57.341 56.400 0.107 0.000 0.828 245 E CB -0.162 29.587 29.700 0.082 0.000 0.763 245 E HN 0.412 nan 8.360 nan 0.000 0.478 246 F N 1.476 121.429 119.950 0.005 0.000 2.102 246 F HA -0.196 4.333 4.527 0.002 0.000 0.298 246 F C 2.140 177.925 175.800 -0.024 0.000 1.105 246 F CA 1.704 59.685 58.000 -0.032 0.000 1.239 246 F CB -0.353 38.611 39.000 -0.060 0.000 0.991 246 F HN -0.114 nan 8.300 nan 0.000 0.474 247 T N -0.866 113.758 114.554 0.116 0.000 2.995 247 T HA -0.151 4.201 4.350 0.003 0.000 0.269 247 T C 1.540 176.192 174.700 -0.079 0.000 1.091 247 T CA 1.127 63.222 62.100 -0.008 0.000 1.128 247 T CB -0.389 68.436 68.868 -0.072 0.000 0.891 247 T HN 0.270 nan 8.240 nan 0.000 0.492 248 D N 1.440 121.822 120.400 -0.029 0.000 2.310 248 D HA 0.052 4.694 4.640 0.003 0.000 0.212 248 D C 1.482 177.744 176.300 -0.063 0.000 0.965 248 D CA 0.369 54.357 54.000 -0.019 0.000 0.879 248 D CB 0.009 40.818 40.800 0.016 0.000 0.921 248 D HN 0.458 nan 8.370 nan 0.000 0.510 249 A N -0.453 122.286 122.820 -0.135 0.000 2.574 249 A HA 0.270 4.591 4.320 0.003 0.000 0.283 249 A C 1.469 178.927 177.584 -0.210 0.000 1.270 249 A CA -0.324 51.620 52.037 -0.155 0.000 0.945 249 A CB -0.026 18.876 19.000 -0.164 0.000 1.127 249 A HN 0.082 nan 8.150 nan 0.000 0.522 250 M N -0.795 118.687 119.600 -0.197 0.000 2.441 250 M HA 0.219 4.701 4.480 0.003 0.000 0.244 250 M C 1.487 177.742 176.300 -0.074 0.000 1.122 250 M CA 0.885 56.067 55.300 -0.196 0.000 1.041 250 M CB 0.258 32.747 32.600 -0.185 0.000 1.438 250 M HN 0.668 nan 8.290 nan 0.000 0.484 251 G N 1.421 110.193 108.800 -0.046 0.000 2.583 251 G HA2 -0.336 3.625 3.960 0.003 0.000 0.292 251 G HA3 -0.336 3.625 3.960 0.003 0.000 0.292 251 G C 0.069 174.991 174.900 0.037 0.000 1.203 251 G CA 0.133 45.228 45.100 -0.008 0.000 0.987 251 G HN 0.533 nan 8.290 nan 0.000 0.554 252 E N 0.556 120.784 120.200 0.047 0.000 2.368 252 E HA 0.365 4.717 4.350 0.003 0.000 0.283 252 E C -0.362 176.300 176.600 0.102 0.000 1.476 252 E CA -0.443 55.990 56.400 0.056 0.000 1.786 252 E CB -0.323 29.393 29.700 0.027 0.000 1.518 252 E HN 0.446 nan 8.360 nan 0.000 0.456 253 Y N 1.388 121.684 120.300 -0.005 0.000 2.335 253 Y HA 0.146 4.698 4.550 0.002 0.000 0.331 253 Y C -0.350 175.579 175.900 0.048 0.000 1.094 253 Y CA -0.408 57.700 58.100 0.014 0.000 1.253 253 Y CB 0.526 38.996 38.460 0.017 0.000 1.203 253 Y HN -0.084 nan 8.280 nan 0.000 0.508 254 K N 9.033 129.123 120.400 -0.517 0.000 2.281 254 K HA 0.325 4.646 4.320 0.003 0.000 0.272 254 K C -2.594 173.499 176.600 -0.844 0.000 1.048 254 K CA -1.834 54.170 56.287 -0.472 0.000 0.898 254 K CB 1.188 33.552 32.500 -0.226 0.000 1.128 254 K HN 0.465 nan 8.250 nan 0.000 0.460 255 P HA -0.036 nan 4.420 nan 0.000 0.274 255 P C 0.831 178.088 177.300 -0.071 0.000 1.260 255 P CA -0.229 62.725 63.100 -0.243 0.000 0.793 255 P CB 0.589 32.367 31.700 0.130 0.000 1.048 256 S N -0.256 115.501 115.700 0.095 0.000 2.348 256 S HA -0.217 4.255 4.470 0.003 0.000 0.221 256 S C 1.980 176.636 174.600 0.094 0.000 1.033 256 S CA 1.337 59.599 58.200 0.104 0.000 1.010 256 S CB -1.308 61.984 63.200 0.154 0.000 0.891 256 S HN 0.300 nan 8.310 nan 0.000 0.442 257 M N 1.417 121.089 119.600 0.120 0.000 2.108 257 M HA -0.160 4.321 4.480 0.003 0.000 0.261 257 M C 2.609 178.952 176.300 0.072 0.000 1.066 257 M CA 2.063 57.434 55.300 0.119 0.000 1.107 257 M CB -0.465 32.229 32.600 0.157 0.000 1.356 257 M HN 0.580 nan 8.290 nan 0.000 0.406 258 E N 0.537 120.762 120.200 0.041 0.000 2.077 258 E HA -0.214 4.138 4.350 0.003 0.000 0.193 258 E C 1.794 178.392 176.600 -0.003 0.000 0.989 258 E CA 1.147 57.550 56.400 0.006 0.000 0.800 258 E CB 0.133 29.819 29.700 -0.024 0.000 0.746 258 E HN 0.371 nan 8.360 nan 0.000 0.452 259 I N 2.170 122.736 120.570 -0.005 0.000 2.226 259 I HA -0.234 3.938 4.170 0.003 0.000 0.245 259 I C 1.755 177.886 176.117 0.022 0.000 1.100 259 I CA 1.258 62.557 61.300 -0.001 0.000 1.374 259 I CB -1.241 36.758 38.000 -0.002 0.000 1.057 259 I HN 0.171 nan 8.210 nan 0.000 0.413 260 D N 0.581 121.010 120.400 0.048 0.000 2.117 260 D HA -0.221 4.421 4.640 0.003 0.000 0.197 260 D C 2.211 178.526 176.300 0.026 0.000 0.987 260 D CA 1.127 55.162 54.000 0.059 0.000 0.829 260 D CB -0.350 40.513 40.800 0.105 0.000 0.961 260 D HN 0.222 nan 8.370 nan 0.000 0.460 261 R N 1.350 121.861 120.500 0.019 0.000 2.081 261 R HA -0.107 4.235 4.340 0.003 0.000 0.235 261 R C 1.818 178.114 176.300 -0.007 0.000 1.131 261 R CA 1.393 57.493 56.100 -0.000 0.000 0.960 261 R CB -0.250 30.050 30.300 0.000 0.000 0.856 261 R HN 0.170 nan 8.270 nan 0.000 0.436 262 E N -0.233 119.963 120.200 -0.005 0.000 2.274 262 E HA -0.127 4.225 4.350 0.003 0.000 0.194 262 E C 1.223 177.818 176.600 -0.008 0.000 0.996 262 E CA 1.034 57.428 56.400 -0.011 0.000 0.840 262 E CB 0.141 29.832 29.700 -0.015 0.000 0.772 262 E HN 0.527 nan 8.360 nan 0.000 0.491 263 E N -0.739 119.461 120.200 -0.001 0.000 2.474 263 E HA 0.075 4.427 4.350 0.003 0.000 0.195 263 E C 0.836 177.435 176.600 -0.002 0.000 1.039 263 E CA 0.234 56.636 56.400 0.003 0.000 0.881 263 E CB 0.828 30.539 29.700 0.018 0.000 0.970 263 E HN 0.314 nan 8.360 nan 0.000 0.486 264 G N 2.831 111.623 108.800 -0.012 0.000 2.148 264 G HA2 -0.357 3.604 3.960 0.003 0.000 0.254 264 G HA3 -0.357 3.604 3.960 0.003 0.000 0.254 264 G C 0.277 175.152 174.900 -0.043 0.000 0.981 264 G CA 0.735 45.819 45.100 -0.026 0.000 0.670 264 G HN 0.359 nan 8.290 nan 0.000 0.528 265 R N 0.327 120.805 120.500 -0.037 0.000 2.536 265 R HA 0.730 5.072 4.340 0.003 0.000 0.279 265 R C -2.086 174.122 176.300 -0.154 0.000 1.001 265 R CA -1.672 54.380 56.100 -0.079 0.000 1.027 265 R CB 1.085 31.388 30.300 0.005 0.000 1.096 265 R HN 0.121 nan 8.270 nan 0.000 0.502 266 P HA 0.007 nan 4.420 nan 0.000 0.270 266 P C -0.767 176.389 177.300 -0.240 0.000 1.227 266 P CA -0.110 62.712 63.100 -0.463 0.000 0.788 266 P CB 0.537 31.691 31.700 -0.909 0.000 0.926 267 L N 0.277 121.467 121.223 -0.055 0.000 2.322 267 L HA 0.371 4.712 4.340 0.003 0.000 0.269 267 L C 0.896 177.925 176.870 0.265 0.000 1.012 267 L CA -0.705 54.221 54.840 0.144 0.000 0.815 267 L CB 1.070 43.184 42.059 0.092 0.000 1.295 267 L HN 0.270 nan 8.230 nan 0.000 0.438 268 E N 2.156 122.532 120.200 0.295 0.000 2.392 268 E HA 0.102 4.454 4.350 0.003 0.000 0.307 268 E C 0.823 177.574 176.600 0.251 0.000 1.505 268 E CA -0.135 56.422 56.400 0.261 0.000 1.716 268 E CB 0.124 29.930 29.700 0.176 0.000 1.450 268 E HN 0.476 nan 8.360 nan 0.000 0.484 269 I N 0.257 120.974 120.570 0.245 0.000 2.353 269 I HA -0.182 3.990 4.170 0.003 0.000 0.248 269 I C 2.322 178.599 176.117 0.268 0.000 1.119 269 I CA 0.746 62.227 61.300 0.301 0.000 1.417 269 I CB -1.065 37.008 38.000 0.120 0.000 1.078 269 I HN 0.247 nan 8.210 nan 0.000 0.421 270 A N 1.419 124.341 122.820 0.169 0.000 1.877 270 A HA -0.047 4.274 4.320 0.003 0.000 0.216 270 A C 2.578 180.224 177.584 0.103 0.000 1.186 270 A CA 2.111 54.220 52.037 0.121 0.000 0.620 270 A CB -0.693 18.360 19.000 0.088 0.000 0.822 270 A HN 0.422 nan 8.150 nan 0.000 0.443 271 A N -0.550 122.321 122.820 0.084 0.000 1.935 271 A HA 0.144 4.465 4.320 0.003 0.000 0.214 271 A C 2.069 179.637 177.584 -0.027 0.000 1.178 271 A CA 1.210 53.267 52.037 0.032 0.000 0.640 271 A CB -0.449 18.562 19.000 0.018 0.000 0.825 271 A HN 0.458 nan 8.150 nan 0.000 0.447 272 I N -2.312 118.235 120.570 -0.038 0.000 2.406 272 I HA -0.100 4.072 4.170 0.003 0.000 0.249 272 I C 1.930 177.783 176.117 -0.440 0.000 1.122 272 I CA 1.140 62.279 61.300 -0.267 0.000 1.431 272 I CB -0.129 37.669 38.000 -0.337 0.000 1.087 272 I HN 0.316 nan 8.210 nan 0.000 0.424 273 F N -0.355 119.606 119.950 0.018 0.000 2.536 273 F HA 0.183 4.711 4.527 0.002 0.000 0.278 273 F C 2.439 178.261 175.800 0.037 0.000 0.945 273 F CA -0.069 57.947 58.000 0.026 0.000 1.244 273 F CB -0.427 38.588 39.000 0.026 0.000 1.118 273 F HN -0.351 nan 8.300 nan 0.000 0.725 274 R N 0.463 121.105 120.500 0.237 0.000 2.092 274 R HA -0.039 4.303 4.340 0.003 0.000 0.231 274 R C 1.896 178.258 176.300 0.103 0.000 1.119 274 R CA 1.780 57.966 56.100 0.143 0.000 0.970 274 R CB -1.465 28.896 30.300 0.102 0.000 0.864 274 R HN 0.283 nan 8.270 nan 0.000 0.440 275 T N 1.164 115.773 114.554 0.092 0.000 2.701 275 T HA -0.043 4.309 4.350 0.003 0.000 0.263 275 T C -1.015 173.805 174.700 0.200 0.000 1.040 275 T CA 1.069 63.225 62.100 0.092 0.000 1.147 275 T CB -1.051 67.878 68.868 0.101 0.000 0.865 275 T HN 0.176 nan 8.240 nan 0.000 0.426 276 P HA 0.011 nan 4.420 nan 0.000 0.218 276 P C 1.477 178.987 177.300 0.349 0.000 1.148 276 P CA 0.820 64.032 63.100 0.187 0.000 0.822 276 P CB -0.216 31.423 31.700 -0.102 0.000 0.784 277 L N -1.156 120.202 121.223 0.225 0.000 2.056 277 L HA -0.163 4.179 4.340 0.003 0.000 0.207 277 L C 2.481 179.445 176.870 0.156 0.000 1.078 277 L CA 1.567 56.522 54.840 0.192 0.000 0.749 277 L CB -1.102 41.046 42.059 0.150 0.000 0.901 277 L HN -0.045 nan 8.230 nan 0.000 0.433 278 A N -0.813 122.069 122.820 0.104 0.000 1.902 278 A HA -0.246 4.075 4.320 0.003 0.000 0.217 278 A C 2.033 179.632 177.584 0.025 0.000 1.181 278 A CA 1.503 53.546 52.037 0.011 0.000 0.623 278 A CB -0.860 18.081 19.000 -0.098 0.000 0.818 278 A HN 0.367 nan 8.150 nan 0.000 0.443 279 Y N 0.161 120.554 120.300 0.155 0.000 2.293 279 Y HA -0.039 4.513 4.550 0.002 0.000 0.291 279 Y C 2.707 178.706 175.900 0.165 0.000 1.137 279 Y CA 0.873 59.089 58.100 0.193 0.000 1.202 279 Y CB -0.729 37.928 38.460 0.329 0.000 0.990 279 Y HN 0.331 nan 8.280 nan 0.000 0.537 280 G N -1.030 107.966 108.800 0.327 0.000 2.394 280 G HA2 -0.118 3.844 3.960 0.003 0.000 0.215 280 G HA3 -0.118 3.844 3.960 0.003 0.000 0.215 280 G C 1.829 176.796 174.900 0.113 0.000 1.165 280 G CA 0.697 45.908 45.100 0.185 0.000 0.784 280 G HN 0.424 nan 8.290 nan 0.000 0.535 281 A N 0.221 123.105 122.820 0.106 0.000 2.119 281 A HA 0.179 4.501 4.320 0.003 0.000 0.216 281 A C 2.217 179.834 177.584 0.055 0.000 1.152 281 A CA 1.244 53.321 52.037 0.066 0.000 0.708 281 A CB -0.314 18.718 19.000 0.054 0.000 0.805 281 A HN 0.327 nan 8.150 nan 0.000 0.460 282 R N -0.231 120.311 120.500 0.069 0.000 2.115 282 R HA -0.092 4.250 4.340 0.003 0.000 0.230 282 R C 0.804 177.140 176.300 0.061 0.000 1.111 282 R CA 1.448 57.585 56.100 0.061 0.000 0.976 282 R CB 0.054 30.406 30.300 0.086 0.000 0.870 282 R HN 0.372 nan 8.270 nan 0.000 0.445 283 E N -1.001 119.238 120.200 0.065 0.000 2.481 283 E HA 0.117 4.469 4.350 0.003 0.000 0.198 283 E C 0.260 176.877 176.600 0.028 0.000 1.027 283 E CA 0.572 56.997 56.400 0.040 0.000 0.900 283 E CB 1.159 30.875 29.700 0.026 0.000 0.993 283 E HN 0.477 nan 8.360 nan 0.000 0.482 284 G N 2.120 110.940 108.800 0.034 0.000 2.353 284 G HA2 -0.264 3.698 3.960 0.003 0.000 0.294 284 G HA3 -0.264 3.698 3.960 0.003 0.000 0.294 284 G C -0.246 174.668 174.900 0.022 0.000 1.077 284 G CA 0.001 45.117 45.100 0.027 0.000 1.098 284 G HN 0.136 nan 8.290 nan 0.000 0.511 285 I N 0.847 121.433 120.570 0.026 0.000 2.433 285 I HA 0.649 4.820 4.170 0.003 0.000 0.292 285 I C 0.790 176.925 176.117 0.031 0.000 1.001 285 I CA -0.414 60.897 61.300 0.019 0.000 1.119 285 I CB 1.943 39.942 38.000 -0.002 0.000 1.289 285 I HN 0.542 nan 8.210 nan 0.000 0.438 286 A N 7.930 130.766 122.820 0.027 0.000 2.515 286 A HA 0.424 4.746 4.320 0.003 0.000 0.263 286 A C 0.151 177.759 177.584 0.039 0.000 1.096 286 A CA 0.398 52.453 52.037 0.031 0.000 0.769 286 A CB -0.368 18.646 19.000 0.024 0.000 1.040 286 A HN 0.744 nan 8.150 nan 0.000 0.505 287 M N 4.719 124.350 119.600 0.051 0.000 2.693 287 M HA 0.194 4.675 4.480 0.003 0.000 0.224 287 M C -2.094 174.242 176.300 0.060 0.000 1.149 287 M CA -1.190 54.150 55.300 0.065 0.000 0.622 287 M CB 1.705 34.363 32.600 0.096 0.000 1.443 287 M HN 0.401 nan 8.290 nan 0.000 0.431 288 P HA 0.011 nan 4.420 nan 0.000 0.218 288 P C 1.128 178.446 177.300 0.030 0.000 1.152 288 P CA 1.139 64.259 63.100 0.032 0.000 0.826 288 P CB 0.165 31.879 31.700 0.022 0.000 0.790 289 R N -0.521 119.999 120.500 0.033 0.000 2.090 289 R HA -0.019 4.323 4.340 0.003 0.000 0.228 289 R C 2.087 178.413 176.300 0.045 0.000 1.110 289 R CA 0.970 57.085 56.100 0.026 0.000 0.973 289 R CB -1.035 29.276 30.300 0.019 0.000 0.869 289 R HN 0.084 nan 8.270 nan 0.000 0.440 290 V N 1.145 121.108 119.914 0.082 0.000 2.295 290 V HA -0.231 3.890 4.120 0.003 0.000 0.246 290 V C 2.182 178.345 176.094 0.114 0.000 1.049 290 V CA 1.734 64.124 62.300 0.149 0.000 1.024 290 V CB -0.469 31.467 31.823 0.188 0.000 0.648 290 V HN 0.328 nan 8.190 nan 0.000 0.447 291 E N -0.458 119.790 120.200 0.080 0.000 2.058 291 E HA -0.302 4.050 4.350 0.003 0.000 0.194 291 E C 2.193 178.792 176.600 -0.003 0.000 0.997 291 E CA 2.000 58.427 56.400 0.045 0.000 0.801 291 E CB -0.171 29.553 29.700 0.041 0.000 0.746 291 E HN 0.572 nan 8.360 nan 0.000 0.450 292 M N 0.419 120.015 119.600 -0.007 0.000 2.117 292 M HA -0.196 4.286 4.480 0.003 0.000 0.262 292 M C 2.264 178.522 176.300 -0.070 0.000 1.065 292 M CA 1.129 56.410 55.300 -0.031 0.000 1.114 292 M CB -0.013 32.575 32.600 -0.020 0.000 1.361 292 M HN 0.141 nan 8.290 nan 0.000 0.408 293 L N 0.784 121.959 121.223 -0.079 0.000 2.017 293 L HA -0.060 4.282 4.340 0.003 0.000 0.208 293 L C 2.506 179.174 176.870 -0.337 0.000 1.073 293 L CA 2.263 57.006 54.840 -0.162 0.000 0.745 293 L CB -1.180 40.821 42.059 -0.097 0.000 0.894 293 L HN 0.349 nan 8.230 nan 0.000 0.432 294 A N -1.480 121.130 122.820 -0.350 0.000 1.883 294 A HA -0.249 4.072 4.320 0.003 0.000 0.217 294 A C 2.261 179.699 177.584 -0.242 0.000 1.186 294 A CA 2.587 54.373 52.037 -0.418 0.000 0.624 294 A CB -1.311 17.612 19.000 -0.130 0.000 0.822 294 A HN 0.529 nan 8.150 nan 0.000 0.444 295 T N 0.455 114.926 114.554 -0.140 0.000 2.708 295 T HA -0.086 4.266 4.350 0.003 0.000 0.266 295 T C 1.823 176.462 174.700 -0.101 0.000 1.037 295 T CA 1.507 63.551 62.100 -0.093 0.000 1.146 295 T CB -0.412 68.421 68.868 -0.057 0.000 0.865 295 T HN 0.351 nan 8.240 nan 0.000 0.435 296 L N 0.198 121.354 121.223 -0.113 0.000 2.131 296 L HA -0.048 4.294 4.340 0.003 0.000 0.210 296 L C 2.417 179.218 176.870 -0.115 0.000 1.092 296 L CA 0.480 55.261 54.840 -0.099 0.000 0.759 296 L CB -0.478 41.525 42.059 -0.092 0.000 0.903 296 L HN 0.192 nan 8.230 nan 0.000 0.435 297 L N 0.370 121.491 121.223 -0.171 0.000 2.027 297 L HA -0.203 4.139 4.340 0.003 0.000 0.206 297 L C 2.678 179.477 176.870 -0.120 0.000 1.074 297 L CA 1.916 56.651 54.840 -0.174 0.000 0.745 297 L CB -0.818 41.054 42.059 -0.310 0.000 0.898 297 L HN 0.442 nan 8.230 nan 0.000 0.433 298 E N -2.204 117.927 120.200 -0.115 0.000 2.358 298 E HA -0.194 4.158 4.350 0.003 0.000 0.195 298 E C 1.736 178.300 176.600 -0.061 0.000 1.010 298 E CA 0.314 56.669 56.400 -0.074 0.000 0.856 298 E CB -0.226 29.438 29.700 -0.060 0.000 0.795 298 E HN 0.456 nan 8.360 nan 0.000 0.504 299 Q N 0.804 120.566 119.800 -0.064 0.000 2.123 299 Q HA 0.017 4.358 4.340 0.003 0.000 0.199 299 Q C 2.113 178.084 176.000 -0.048 0.000 0.966 299 Q CA 1.600 57.373 55.803 -0.051 0.000 0.845 299 Q CB -0.059 28.649 28.738 -0.050 0.000 0.907 299 Q HN 0.448 nan 8.270 nan 0.000 0.439 300 A N 0.001 122.788 122.820 -0.055 0.000 1.970 300 A HA -0.086 4.236 4.320 0.003 0.000 0.216 300 A C 2.029 179.586 177.584 -0.044 0.000 1.170 300 A CA 1.847 53.855 52.037 -0.048 0.000 0.645 300 A CB -0.294 18.674 19.000 -0.052 0.000 0.816 300 A HN 0.472 nan 8.150 nan 0.000 0.447 301 T N -3.915 110.610 114.554 -0.048 0.000 3.015 301 T HA 0.462 4.814 4.350 0.003 0.000 0.250 301 T C 1.185 175.856 174.700 -0.048 0.000 1.057 301 T CA 0.884 62.956 62.100 -0.047 0.000 1.066 301 T CB -0.121 68.716 68.868 -0.051 0.000 0.959 301 T HN 1.777 nan 8.240 nan 0.000 0.488 302 G N 0.000 108.772 108.800 -0.046 0.000 5.446 302 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 302 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 302 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925