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 2c9j_1_H DATA FIRST_RESID 4 DATA SEQUENCE LDNNLSVSVY MKGNVNNHEF EYDGIGGGDP NSGQFSLKTK LRGGKPLPFS DATA SEQUENCE YDIITMGFXX XFRAFTKYPE GIADYFKGSF PEAFQWNRRI EFEDGGVINM DATA SEQUENCE SSDITYKDKV LHGDVWALGV NFPPNGPVMK NEIVMEEPAE ETLTAKNGVL DATA SEQUENCE VGFCPKAYLL KDGSYYYGHM TTFYRSKKSG QPLPGFHFIK HRLVKTKVEP DATA SEQUENCE GFKMVEQAEY ATAHVCDLPK P 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.768 176.870 -0.170 0.000 1.165 4 L CA 0.000 54.666 54.840 -0.289 0.000 0.813 4 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 5 D N -1.572 118.754 120.400 -0.124 0.000 2.358 5 D HA 0.095 4.735 4.640 -0.000 0.000 0.244 5 D C 0.633 176.901 176.300 -0.054 0.000 1.163 5 D CA -0.128 53.837 54.000 -0.059 0.000 0.945 5 D CB 0.607 41.399 40.800 -0.013 0.000 1.152 5 D HN 0.042 nan 8.370 nan 0.000 0.451 6 N N 0.148 118.837 118.700 -0.018 0.000 2.571 6 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 6 N C -0.667 174.870 175.510 0.046 0.000 1.154 6 N CA 0.314 53.366 53.050 0.004 0.000 0.907 6 N CB -0.621 37.873 38.487 0.011 0.000 0.977 6 N HN 0.471 nan 8.380 nan 0.000 0.449 7 N N 0.227 118.959 118.700 0.053 0.000 2.480 7 N HA 0.312 5.052 4.740 -0.000 0.000 0.289 7 N C -2.050 173.532 175.510 0.120 0.000 1.073 7 N CA -0.612 52.501 53.050 0.104 0.000 0.885 7 N CB 1.082 39.624 38.487 0.092 0.000 1.421 7 N HN -0.136 nan 8.380 nan 0.000 0.503 8 L N 3.212 124.554 121.223 0.199 0.000 2.376 8 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 8 L C -0.482 176.582 176.870 0.322 0.000 0.987 8 L CA -0.471 54.507 54.840 0.230 0.000 0.828 8 L CB 1.447 43.568 42.059 0.104 0.000 1.249 8 L HN 0.651 nan 8.230 nan 0.000 0.409 9 S N 4.215 120.052 115.700 0.229 0.000 2.584 9 S HA 0.790 5.260 4.470 -0.000 0.000 0.273 9 S C -0.157 174.547 174.600 0.173 0.000 1.311 9 S CA -0.204 58.106 58.200 0.182 0.000 1.034 9 S CB 1.409 64.686 63.200 0.128 0.000 0.939 9 S HN 1.014 nan 8.310 nan 0.000 0.513 10 V N -0.383 119.595 119.914 0.107 0.000 2.789 10 V HA 0.930 5.050 4.120 -0.000 0.000 0.311 10 V C -0.293 175.848 176.094 0.079 0.000 1.073 10 V CA -0.668 61.637 62.300 0.007 0.000 0.921 10 V CB 1.291 32.953 31.823 -0.269 0.000 1.009 10 V HN 1.204 nan 8.190 nan 0.000 0.426 11 S N 2.409 118.205 115.700 0.160 0.000 2.566 11 S HA 0.920 5.390 4.470 -0.000 0.000 0.298 11 S C -0.873 173.944 174.600 0.363 0.000 1.083 11 S CA -0.675 57.705 58.200 0.299 0.000 0.978 11 S CB 1.864 65.293 63.200 0.382 0.000 1.073 11 S HN 1.969 nan 8.310 nan 0.000 0.491 12 V N 2.376 122.521 119.914 0.385 0.000 2.932 12 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 12 V C -2.293 174.070 176.094 0.448 0.000 1.147 12 V CA -0.685 61.826 62.300 0.351 0.000 0.951 12 V CB 2.108 34.276 31.823 0.575 0.000 1.031 12 V HN 1.050 nan 8.190 nan 0.000 0.426 13 Y N 6.764 127.202 120.300 0.230 0.000 2.376 13 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 13 Y C -0.602 175.405 175.900 0.179 0.000 0.965 13 Y CA -0.876 57.383 58.100 0.265 0.000 1.078 13 Y CB 2.027 40.645 38.460 0.264 0.000 1.193 13 Y HN 0.773 nan 8.280 nan 0.000 0.452 14 M N 8.011 127.317 119.600 -0.490 0.000 2.259 14 M HA 0.431 4.911 4.480 -0.000 0.000 0.304 14 M C -1.858 173.941 176.300 -0.835 0.000 1.019 14 M CA -0.719 54.278 55.300 -0.504 0.000 0.922 14 M CB 1.336 33.837 32.600 -0.165 0.000 1.600 14 M HN 0.783 nan 8.290 nan 0.000 0.433 15 K N 3.341 123.248 120.400 -0.821 0.000 2.182 15 K HA 0.901 5.221 4.320 -0.000 0.000 0.262 15 K C -0.565 175.611 176.600 -0.707 0.000 0.957 15 K CA -0.817 55.049 56.287 -0.702 0.000 0.842 15 K CB 1.992 34.167 32.500 -0.542 0.000 1.099 15 K HN 0.709 nan 8.250 nan 0.000 0.438 16 G N 1.075 109.237 108.800 -1.063 0.000 2.672 16 G HA2 0.352 4.311 3.960 -0.000 0.000 0.292 16 G HA3 0.352 4.311 3.960 -0.000 0.000 0.292 16 G C -1.730 172.741 174.900 -0.715 0.000 1.375 16 G CA -0.729 43.724 45.100 -1.079 0.000 0.890 16 G HN 0.597 nan 8.290 nan 0.000 0.476 17 N N 0.176 118.771 118.700 -0.176 0.000 2.549 17 N HA 0.399 5.139 4.740 -0.000 0.000 0.290 17 N C -1.737 173.836 175.510 0.104 0.000 1.122 17 N CA -0.228 52.842 53.050 0.032 0.000 0.885 17 N CB 2.125 40.605 38.487 -0.011 0.000 1.455 17 N HN 0.268 nan 8.380 nan 0.000 0.521 18 V N 3.743 123.730 119.914 0.122 0.000 2.444 18 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 18 V C 0.095 176.196 176.094 0.012 0.000 1.022 18 V CA -0.740 61.490 62.300 -0.117 0.000 0.850 18 V CB 1.204 32.484 31.823 -0.906 0.000 0.992 18 V HN 0.752 nan 8.190 nan 0.000 0.426 19 N N 4.989 123.742 118.700 0.088 0.000 2.707 19 N HA -0.220 4.520 4.740 -0.000 0.000 0.253 19 N C 0.657 176.183 175.510 0.027 0.000 0.998 19 N CA 1.144 54.264 53.050 0.117 0.000 0.751 19 N CB -0.956 37.639 38.487 0.180 0.000 0.920 19 N HN 0.879 nan 8.380 nan 0.000 0.539 20 N N -2.254 116.447 118.700 0.002 0.000 2.828 20 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 20 N C -1.133 174.296 175.510 -0.135 0.000 1.044 20 N CA 0.950 53.957 53.050 -0.073 0.000 0.851 20 N CB -1.127 37.291 38.487 -0.116 0.000 1.136 20 N HN 0.611 nan 8.380 nan 0.000 0.572 21 H N 1.453 120.587 119.070 0.107 0.000 2.594 21 H HA 0.260 4.816 4.556 -0.000 0.000 0.304 21 H C 0.359 175.849 175.328 0.270 0.000 1.068 21 H CA 0.017 56.175 56.048 0.183 0.000 1.308 21 H CB 0.834 30.743 29.762 0.245 0.000 1.409 21 H HN 0.167 nan 8.280 nan 0.000 0.460 22 E N 3.536 123.909 120.200 0.288 0.000 2.266 22 E HA 0.369 4.718 4.350 -0.000 0.000 0.277 22 E C -0.511 176.275 176.600 0.310 0.000 1.018 22 E CA -0.504 56.008 56.400 0.186 0.000 0.840 22 E CB 1.467 31.196 29.700 0.048 0.000 1.082 22 E HN 0.432 nan 8.360 nan 0.000 0.395 23 F N -1.201 118.802 119.950 0.089 0.000 2.713 23 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 23 F C -1.220 174.576 175.800 -0.006 0.000 1.141 23 F CA -1.060 56.968 58.000 0.046 0.000 0.939 23 F CB 1.494 40.559 39.000 0.109 0.000 1.325 23 F HN 0.191 nan 8.300 nan 0.000 0.453 24 E N 0.884 121.121 120.200 0.063 0.000 2.308 24 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 24 E C -2.174 174.441 176.600 0.025 0.000 0.890 24 E CA -0.808 55.571 56.400 -0.036 0.000 0.754 24 E CB 3.166 32.872 29.700 0.011 0.000 1.207 24 E HN 0.679 nan 8.360 nan 0.000 0.426 25 Y N 0.728 121.139 120.300 0.184 0.000 2.446 25 Y HA 0.278 4.828 4.550 -0.000 0.000 0.345 25 Y C -0.062 175.989 175.900 0.251 0.000 0.984 25 Y CA -0.658 57.612 58.100 0.282 0.000 1.058 25 Y CB 1.823 40.588 38.460 0.508 0.000 1.220 25 Y HN 0.359 nan 8.280 nan 0.000 0.455 26 D N 1.387 122.032 120.400 0.409 0.000 2.248 26 D HA 0.536 5.175 4.640 -0.000 0.000 0.246 26 D C -0.475 175.997 176.300 0.285 0.000 1.027 26 D CA -0.339 53.885 54.000 0.373 0.000 0.853 26 D CB 2.360 43.337 40.800 0.295 0.000 1.243 26 D HN 0.771 nan 8.370 nan 0.000 0.462 27 G N 0.744 109.710 108.800 0.277 0.000 2.620 27 G HA2 0.611 4.571 3.960 -0.000 0.000 0.301 27 G HA3 0.611 4.571 3.960 -0.000 0.000 0.301 27 G C -1.048 173.957 174.900 0.176 0.000 1.347 27 G CA -0.373 44.825 45.100 0.165 0.000 0.971 27 G HN 0.322 nan 8.290 nan 0.000 0.488 28 I N 0.674 121.307 120.570 0.106 0.000 2.722 28 I HA 0.808 4.978 4.170 -0.000 0.000 0.295 28 I C 0.550 176.703 176.117 0.060 0.000 1.161 28 I CA -0.206 61.153 61.300 0.099 0.000 1.032 28 I CB 1.501 39.553 38.000 0.087 0.000 1.244 28 I HN 0.942 nan 8.210 nan 0.000 0.421 29 G N 3.038 111.877 108.800 0.065 0.000 2.498 29 G HA2 0.648 4.608 3.960 -0.000 0.000 0.181 29 G HA3 0.648 4.608 3.960 -0.000 0.000 0.181 29 G C -0.599 174.347 174.900 0.077 0.000 1.169 29 G CA 0.394 45.523 45.100 0.048 0.000 0.992 29 G HN 1.243 nan 8.290 nan 0.000 0.490 30 G N -2.503 106.347 108.800 0.084 0.000 2.352 30 G HA2 0.731 4.691 3.960 -0.000 0.000 0.283 30 G HA3 0.731 4.691 3.960 -0.000 0.000 0.283 30 G C 0.029 175.018 174.900 0.149 0.000 1.308 30 G CA 1.198 46.373 45.100 0.126 0.000 0.892 30 G HN 2.562 nan 8.290 nan 0.000 0.504 31 G N -1.196 107.771 108.800 0.279 0.000 2.452 31 G HA2 0.483 4.443 3.960 -0.000 0.000 0.224 31 G HA3 0.483 4.443 3.960 -0.000 0.000 0.224 31 G C -2.068 173.107 174.900 0.459 0.000 1.208 31 G CA 0.546 45.839 45.100 0.321 0.000 0.946 31 G HN 1.042 nan 8.290 nan 0.000 0.481 32 D N 1.082 121.728 120.400 0.410 0.000 2.427 32 D HA 0.518 5.158 4.640 -0.000 0.000 0.226 32 D C -1.395 175.067 176.300 0.270 0.000 1.076 32 D CA -2.063 52.094 54.000 0.263 0.000 0.849 32 D CB 2.168 43.056 40.800 0.146 0.000 1.052 32 D HN -0.047 nan 8.370 nan 0.000 0.515 33 P HA -0.042 nan 4.420 nan 0.000 0.221 33 P C 0.832 178.062 177.300 -0.117 0.000 1.150 33 P CA 0.664 63.549 63.100 -0.358 0.000 0.800 33 P CB 0.529 31.779 31.700 -0.749 0.000 0.787 34 N N -0.509 118.154 118.700 -0.062 0.000 2.376 34 N HA -0.051 4.689 4.740 -0.000 0.000 0.177 34 N C 1.649 177.170 175.510 0.018 0.000 1.024 34 N CA 1.345 54.378 53.050 -0.028 0.000 0.893 34 N CB -0.385 38.076 38.487 -0.043 0.000 0.980 34 N HN 0.239 nan 8.380 nan 0.000 0.439 35 S N -0.428 115.295 115.700 0.038 0.000 2.558 35 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 35 S C 1.328 175.964 174.600 0.059 0.000 0.975 35 S CA 0.481 58.699 58.200 0.029 0.000 0.912 35 S CB 0.020 63.224 63.200 0.008 0.000 0.776 35 S HN 0.343 nan 8.310 nan 0.000 0.526 36 G N 1.042 109.925 108.800 0.138 0.000 2.246 36 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 36 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 36 G C -0.391 174.701 174.900 0.320 0.000 1.055 36 G CA 0.147 45.382 45.100 0.225 0.000 0.851 36 G HN 0.646 nan 8.290 nan 0.000 0.500 37 Q N -0.918 119.092 119.800 0.350 0.000 2.304 37 Q HA 0.710 5.050 4.340 -0.000 0.000 0.270 37 Q C -0.232 176.075 176.000 0.513 0.000 1.035 37 Q CA -0.843 55.199 55.803 0.398 0.000 0.781 37 Q CB 2.039 30.790 28.738 0.022 0.000 1.261 37 Q HN 0.764 nan 8.270 nan 0.000 0.444 38 F N -0.987 119.040 119.950 0.129 0.000 2.711 38 F HA 0.822 5.349 4.527 -0.000 0.000 0.313 38 F C -1.055 174.714 175.800 -0.052 0.000 1.141 38 F CA -1.024 56.909 58.000 -0.111 0.000 0.941 38 F CB 1.532 40.067 39.000 -0.775 0.000 1.349 38 F HN 0.441 nan 8.300 nan 0.000 0.464 39 S N 1.652 117.203 115.700 -0.247 0.000 2.569 39 S HA 0.868 5.338 4.470 -0.000 0.000 0.280 39 S C -1.688 172.762 174.600 -0.249 0.000 1.111 39 S CA -0.806 57.215 58.200 -0.297 0.000 0.887 39 S CB 2.126 65.262 63.200 -0.106 0.000 1.095 39 S HN 0.892 nan 8.310 nan 0.000 0.476 40 L N 1.046 122.132 121.223 -0.229 0.000 2.422 40 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 40 L C -0.627 176.174 176.870 -0.115 0.000 0.984 40 L CA -0.728 54.034 54.840 -0.129 0.000 0.819 40 L CB 2.485 44.483 42.059 -0.101 0.000 1.330 40 L HN 0.668 nan 8.230 nan 0.000 0.410 41 K N 1.825 122.182 120.400 -0.073 0.000 2.265 41 K HA 0.472 4.792 4.320 -0.000 0.000 0.267 41 K C -0.496 176.055 176.600 -0.082 0.000 0.994 41 K CA -0.444 55.797 56.287 -0.077 0.000 0.860 41 K CB 1.822 34.301 32.500 -0.034 0.000 1.099 41 K HN 0.653 nan 8.250 nan 0.000 0.448 42 T N 0.471 114.934 114.554 -0.151 0.000 2.895 42 T HA 0.566 4.915 4.350 -0.000 0.000 0.283 42 T C -0.633 174.111 174.700 0.074 0.000 1.014 42 T CA -1.062 60.957 62.100 -0.135 0.000 1.037 42 T CB 1.376 69.888 68.868 -0.594 0.000 1.006 42 T HN 0.275 nan 8.240 nan 0.000 0.468 43 K N 1.853 122.396 120.400 0.238 0.000 2.471 43 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 43 K C -1.189 175.513 176.600 0.171 0.000 0.938 43 K CA -0.813 55.592 56.287 0.197 0.000 0.796 43 K CB 1.821 34.381 32.500 0.100 0.000 1.161 43 K HN 0.522 nan 8.250 nan 0.000 0.425 44 L N 3.398 124.595 121.223 -0.044 0.000 2.410 44 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 44 L C -0.224 176.543 176.870 -0.173 0.000 1.144 44 L CA 0.239 54.796 54.840 -0.471 0.000 0.863 44 L CB 0.219 42.004 42.059 -0.458 0.000 1.140 44 L HN 0.497 nan 8.230 nan 0.000 0.463 45 R N 4.558 124.979 120.500 -0.131 0.000 2.543 45 R HA 0.577 4.917 4.340 -0.000 0.000 0.277 45 R C 0.448 176.730 176.300 -0.029 0.000 1.074 45 R CA 0.172 56.256 56.100 -0.026 0.000 1.076 45 R CB 0.132 30.452 30.300 0.033 0.000 0.993 45 R HN 0.991 nan 8.270 nan 0.000 0.459 46 G N 0.536 109.331 108.800 -0.008 0.000 2.728 46 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.294 46 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.294 46 G C 0.361 175.253 174.900 -0.014 0.000 1.342 46 G CA -0.365 44.733 45.100 -0.004 0.000 0.866 46 G HN 0.716 nan 8.290 nan 0.000 0.534 47 G N -0.543 108.252 108.800 -0.008 0.000 3.044 47 G HA2 0.463 4.423 3.960 -0.000 0.000 0.223 47 G HA3 0.463 4.423 3.960 -0.000 0.000 0.223 47 G C 0.656 175.546 174.900 -0.016 0.000 1.123 47 G CA 0.944 46.036 45.100 -0.014 0.000 0.765 47 G HN 1.026 nan 8.290 nan 0.000 0.546 48 K N 1.624 122.019 120.400 -0.008 0.000 2.174 48 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 48 K C -2.611 173.975 176.600 -0.023 0.000 1.015 48 K CA -1.664 54.619 56.287 -0.006 0.000 0.933 48 K CB 1.426 33.937 32.500 0.019 0.000 1.025 48 K HN -0.131 nan 8.250 nan 0.000 0.463 49 P HA -0.005 nan 4.420 nan 0.000 0.272 49 P C -0.515 176.749 177.300 -0.060 0.000 1.230 49 P CA -0.641 62.425 63.100 -0.057 0.000 0.788 49 P CB 0.467 32.120 31.700 -0.079 0.000 0.949 50 L N 4.211 125.395 121.223 -0.065 0.000 2.477 50 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 50 L C -1.522 175.222 176.870 -0.210 0.000 1.157 50 L CA -1.191 53.539 54.840 -0.183 0.000 0.889 50 L CB -0.040 41.878 42.059 -0.233 0.000 1.158 50 L HN 0.296 nan 8.230 nan 0.000 0.473 51 P HA 0.101 nan 4.420 nan 0.000 0.255 51 P C -0.960 176.273 177.300 -0.112 0.000 1.357 51 P CA 0.252 63.222 63.100 -0.216 0.000 0.839 51 P CB -0.449 30.963 31.700 -0.479 0.000 1.356 52 F N -4.081 115.752 119.950 -0.194 0.000 2.779 52 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 52 F C -0.522 175.167 175.800 -0.185 0.000 1.164 52 F CA -1.733 56.131 58.000 -0.227 0.000 0.924 52 F CB 0.431 39.235 39.000 -0.327 0.000 1.348 52 F HN -0.402 nan 8.300 nan 0.000 0.467 53 S N 1.244 116.894 115.700 -0.083 0.000 2.466 53 S HA 0.024 4.494 4.470 -0.000 0.000 0.286 53 S C 0.737 175.063 174.600 -0.458 0.000 1.221 53 S CA -0.205 57.854 58.200 -0.235 0.000 1.091 53 S CB -0.541 62.548 63.200 -0.186 0.000 0.956 53 S HN 0.757 nan 8.310 nan 0.000 0.501 54 Y N 4.550 124.124 120.300 -1.210 0.000 2.298 54 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 54 Y C 1.372 176.981 175.900 -0.484 0.000 1.164 54 Y CA 2.325 59.786 58.100 -1.064 0.000 1.229 54 Y CB -0.200 37.195 38.460 -1.775 0.000 0.977 54 Y HN 0.759 nan 8.280 nan 0.000 0.538 55 D N 0.364 120.621 120.400 -0.238 0.000 2.265 55 D HA -0.197 4.443 4.640 -0.000 0.000 0.208 55 D C 1.965 178.266 176.300 0.002 0.000 0.977 55 D CA 1.730 55.722 54.000 -0.015 0.000 0.871 55 D CB -0.361 40.506 40.800 0.112 0.000 0.925 55 D HN 0.711 nan 8.370 nan 0.000 0.485 56 I N -1.388 119.107 120.570 -0.124 0.000 3.428 56 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 56 I C 1.456 177.595 176.117 0.036 0.000 1.287 56 I CA 0.561 61.855 61.300 -0.010 0.000 1.396 56 I CB -0.261 37.659 38.000 -0.134 0.000 1.062 56 I HN 0.022 nan 8.210 nan 0.000 0.471 57 I N -1.463 119.030 120.570 -0.129 0.000 4.082 57 I HA 0.205 4.375 4.170 -0.000 0.000 0.337 57 I C 1.970 177.920 176.117 -0.279 0.000 1.352 57 I CA 0.388 61.572 61.300 -0.193 0.000 1.097 57 I CB -0.356 37.525 38.000 -0.198 0.000 1.048 57 I HN 0.090 nan 8.210 nan 0.000 0.393 58 T N -0.382 114.061 114.554 -0.184 0.000 2.759 58 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 58 T C 1.686 176.428 174.700 0.070 0.000 1.042 58 T CA 1.668 63.770 62.100 0.003 0.000 1.140 58 T CB -0.498 68.415 68.868 0.075 0.000 0.864 58 T HN 0.413 nan 8.240 nan 0.000 0.455 59 M N 0.995 120.597 119.600 0.003 0.000 2.562 59 M HA 0.201 4.680 4.480 -0.000 0.000 0.257 59 M C 2.632 178.902 176.300 -0.051 0.000 1.099 59 M CA 0.841 56.118 55.300 -0.037 0.000 1.099 59 M CB -0.359 32.176 32.600 -0.109 0.000 1.427 59 M HN 0.512 nan 8.290 nan 0.000 0.489 60 G N 0.734 109.495 108.800 -0.065 0.000 2.402 60 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 60 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 60 G C 0.552 175.414 174.900 -0.062 0.000 1.162 60 G CA 0.212 45.303 45.100 -0.016 0.000 0.777 60 G HN 0.267 nan 8.290 nan 0.000 0.539 66 R N 1.019 121.755 120.500 0.393 0.000 2.357 66 R HA 0.044 4.383 4.340 -0.000 0.000 0.202 66 R C 1.874 178.079 176.300 -0.157 0.000 1.047 66 R CA 0.840 56.753 56.100 -0.312 0.000 1.034 66 R CB -0.149 29.095 30.300 -1.760 0.000 0.875 66 R HN 0.690 nan 8.270 nan 0.000 0.473 67 A N 0.430 123.434 122.820 0.306 0.000 1.978 67 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 67 A C 0.742 178.214 177.584 -0.185 0.000 1.170 67 A CA 0.919 53.049 52.037 0.155 0.000 0.636 67 A CB -0.370 18.791 19.000 0.267 0.000 0.810 67 A HN 0.167 nan 8.150 nan 0.000 0.448 68 F N 1.337 121.257 119.950 -0.049 0.000 2.541 68 F HA 0.348 4.875 4.527 -0.000 0.000 0.351 68 F C 0.099 175.932 175.800 0.055 0.000 1.209 68 F CA 0.317 58.257 58.000 -0.100 0.000 1.277 68 F CB 0.194 38.910 39.000 -0.473 0.000 1.632 68 F HN -0.155 nan 8.300 nan 0.000 0.619 69 T N 0.710 115.377 114.554 0.187 0.000 2.991 69 T HA 0.188 4.537 4.350 -0.000 0.000 0.303 69 T C -0.601 174.203 174.700 0.174 0.000 1.015 69 T CA -1.095 61.114 62.100 0.182 0.000 1.007 69 T CB 1.741 70.752 68.868 0.238 0.000 1.034 69 T HN 0.216 nan 8.240 nan 0.000 0.446 70 K N 2.786 123.226 120.400 0.067 0.000 2.363 70 K HA 0.240 4.560 4.320 -0.000 0.000 0.289 70 K C -1.307 175.273 176.600 -0.034 0.000 1.063 70 K CA -0.096 56.215 56.287 0.039 0.000 0.967 70 K CB 0.111 32.614 32.500 0.005 0.000 0.987 70 K HN 0.523 nan 8.250 nan 0.000 0.473 71 Y N 5.987 126.281 120.300 -0.010 0.000 2.342 71 Y HA 0.276 4.826 4.550 -0.000 0.000 0.338 71 Y C -1.668 174.212 175.900 -0.034 0.000 0.965 71 Y CA -2.103 55.980 58.100 -0.029 0.000 1.159 71 Y CB 1.036 39.463 38.460 -0.055 0.000 1.157 71 Y HN 0.645 nan 8.280 nan 0.000 0.486 72 P HA 0.042 nan 4.420 nan 0.000 0.274 72 P C 0.449 177.783 177.300 0.056 0.000 1.237 72 P CA -0.180 62.946 63.100 0.043 0.000 0.793 72 P CB 1.345 33.057 31.700 0.020 0.000 0.977 73 E N 1.789 122.007 120.200 0.030 0.000 2.114 73 E HA -0.184 4.165 4.350 -0.000 0.000 0.199 73 E C 1.912 178.520 176.600 0.012 0.000 1.008 73 E CA 2.338 58.747 56.400 0.016 0.000 0.810 73 E CB -1.238 28.465 29.700 0.006 0.000 0.739 73 E HN 0.671 nan 8.360 nan 0.000 0.456 74 G N -0.314 108.496 108.800 0.017 0.000 2.848 74 G HA2 0.092 4.052 3.960 -0.000 0.000 0.208 74 G HA3 0.092 4.052 3.960 -0.000 0.000 0.208 74 G C 0.451 175.354 174.900 0.006 0.000 1.152 74 G CA 0.181 45.288 45.100 0.013 0.000 0.789 74 G HN 0.246 nan 8.290 nan 0.000 0.531 75 I N 1.064 121.642 120.570 0.013 0.000 2.389 75 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 75 I C 0.351 176.449 176.117 -0.032 0.000 0.999 75 I CA -1.130 60.157 61.300 -0.022 0.000 1.129 75 I CB 2.029 40.001 38.000 -0.047 0.000 1.288 75 I HN -0.030 nan 8.210 nan 0.000 0.444 76 A N 4.244 126.986 122.820 -0.129 0.000 2.520 76 A HA 0.060 4.379 4.320 -0.000 0.000 0.245 76 A C -0.015 177.307 177.584 -0.437 0.000 1.072 76 A CA 0.042 51.958 52.037 -0.201 0.000 0.761 76 A CB 0.001 18.910 19.000 -0.151 0.000 1.004 76 A HN 0.719 nan 8.150 nan 0.000 0.499 77 D N 2.388 122.446 120.400 -0.570 0.000 2.479 77 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 77 D C 0.622 176.557 176.300 -0.608 0.000 1.131 77 D CA -0.257 53.127 54.000 -1.026 0.000 0.916 77 D CB -0.064 40.249 40.800 -0.813 0.000 1.022 77 D HN 0.557 nan 8.370 nan 0.000 0.515 78 Y N 3.684 123.488 120.300 -0.827 0.000 2.207 78 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 78 Y C 1.128 176.607 175.900 -0.702 0.000 1.156 78 Y CA 1.626 59.272 58.100 -0.757 0.000 1.182 78 Y CB -0.232 37.649 38.460 -0.965 0.000 0.979 78 Y HN 0.353 nan 8.280 nan 0.000 0.521 79 F N -0.125 119.583 119.950 -0.402 0.000 2.098 79 F HA -0.087 4.440 4.527 -0.000 0.000 0.294 79 F C 2.332 178.089 175.800 -0.071 0.000 1.107 79 F CA 1.422 59.144 58.000 -0.464 0.000 1.234 79 F CB -0.526 38.183 39.000 -0.486 0.000 1.002 79 F HN -0.245 nan 8.300 nan 0.000 0.472 80 K N 0.292 120.697 120.400 0.008 0.000 2.211 80 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 80 K C 2.295 178.876 176.600 -0.032 0.000 1.050 80 K CA 0.963 57.190 56.287 -0.100 0.000 0.945 80 K CB -0.672 31.666 32.500 -0.272 0.000 0.732 80 K HN 0.359 nan 8.250 nan 0.000 0.451 81 G N 1.122 109.850 108.800 -0.120 0.000 2.509 81 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 81 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 81 G C 1.425 176.280 174.900 -0.075 0.000 1.124 81 G CA 0.923 45.953 45.100 -0.116 0.000 0.776 81 G HN 0.385 nan 8.290 nan 0.000 0.547 82 S N -0.466 115.202 115.700 -0.053 0.000 2.562 82 S HA 0.250 4.720 4.470 -0.000 0.000 0.221 82 S C 0.442 175.058 174.600 0.026 0.000 0.975 82 S CA -0.508 57.653 58.200 -0.066 0.000 0.918 82 S CB -0.252 62.886 63.200 -0.103 0.000 0.772 82 S HN 0.021 nan 8.310 nan 0.000 0.531 83 F N 3.468 123.368 119.950 -0.083 0.000 2.444 83 F HA 0.410 4.937 4.527 -0.000 0.000 0.360 83 F C -1.492 174.256 175.800 -0.087 0.000 1.106 83 F CA -1.733 56.204 58.000 -0.105 0.000 1.170 83 F CB 1.517 40.387 39.000 -0.216 0.000 1.113 83 F HN 0.135 nan 8.300 nan 0.000 0.521 84 P HA 0.138 nan 4.420 nan 0.000 0.289 84 P C 0.711 177.977 177.300 -0.058 0.000 1.239 84 P CA 0.235 63.356 63.100 0.036 0.000 0.915 84 P CB 0.616 32.408 31.700 0.153 0.000 1.400 85 E N 0.879 121.043 120.200 -0.060 0.000 2.204 85 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 85 E C 1.174 177.700 176.600 -0.123 0.000 0.990 85 E CA 1.138 57.504 56.400 -0.057 0.000 0.821 85 E CB -0.634 29.050 29.700 -0.027 0.000 0.750 85 E HN 0.299 nan 8.360 nan 0.000 0.477 86 A N -0.758 121.915 122.820 -0.244 0.000 6.086 86 A HA -0.115 4.205 4.320 -0.000 0.000 0.252 86 A C -0.116 177.515 177.584 0.079 0.000 2.197 86 A CA 0.961 52.846 52.037 -0.254 0.000 0.706 86 A CB -1.569 17.180 19.000 -0.419 0.000 1.023 86 A HN 0.456 nan 8.150 nan 0.000 0.358 87 F N -2.155 117.776 119.950 -0.032 0.000 2.620 87 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 87 F C -0.102 175.753 175.800 0.092 0.000 1.069 87 F CA -0.754 57.291 58.000 0.075 0.000 0.953 87 F CB 0.956 40.078 39.000 0.203 0.000 1.322 87 F HN 0.832 nan 8.300 nan 0.000 0.479 88 Q N 1.497 121.409 119.800 0.186 0.000 2.195 88 Q HA 0.541 4.881 4.340 -0.000 0.000 0.250 88 Q C -1.251 175.004 176.000 0.424 0.000 0.988 88 Q CA -0.826 55.048 55.803 0.119 0.000 0.911 88 Q CB 2.324 31.061 28.738 -0.001 0.000 1.258 88 Q HN 0.826 nan 8.270 nan 0.000 0.475 89 W N 0.293 121.690 121.300 0.160 0.000 3.107 89 W HA 0.608 5.268 4.660 -0.000 0.000 0.331 89 W C -1.614 174.887 176.519 -0.030 0.000 1.204 89 W CA -0.906 56.495 57.345 0.093 0.000 1.184 89 W CB 0.916 30.429 29.460 0.088 0.000 1.421 89 W HN 0.832 nan 8.180 nan 0.000 0.544 90 N N 1.495 120.393 118.700 0.330 0.000 2.242 90 N HA 0.739 5.479 4.740 -0.000 0.000 0.292 90 N C -1.532 174.065 175.510 0.144 0.000 1.125 90 N CA -0.961 52.198 53.050 0.181 0.000 0.783 90 N CB 2.967 41.435 38.487 -0.033 0.000 1.558 90 N HN 0.656 nan 8.380 nan 0.000 0.472 91 R N 0.261 120.837 120.500 0.127 0.000 2.629 91 R HA 0.483 4.823 4.340 -0.000 0.000 0.266 91 R C -1.558 174.749 176.300 0.011 0.000 1.051 91 R CA -0.847 55.279 56.100 0.043 0.000 0.895 91 R CB 1.533 31.882 30.300 0.082 0.000 1.246 91 R HN 0.955 nan 8.270 nan 0.000 0.459 92 R N 4.077 124.553 120.500 -0.038 0.000 2.686 92 R HA 0.541 4.881 4.340 -0.000 0.000 0.283 92 R C -1.158 175.113 176.300 -0.048 0.000 0.978 92 R CA -0.838 55.247 56.100 -0.025 0.000 0.897 92 R CB 1.501 31.773 30.300 -0.048 0.000 1.192 92 R HN 0.414 nan 8.270 nan 0.000 0.457 93 I N 1.964 122.492 120.570 -0.070 0.000 2.382 93 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 93 I C -0.320 175.577 176.117 -0.367 0.000 1.002 93 I CA -0.718 60.425 61.300 -0.262 0.000 1.135 93 I CB 2.045 39.807 38.000 -0.398 0.000 1.288 93 I HN 0.559 nan 8.210 nan 0.000 0.448 94 E N 6.162 126.188 120.200 -0.290 0.000 2.081 94 E HA 0.397 4.747 4.350 -0.000 0.000 0.281 94 E C -1.064 175.389 176.600 -0.245 0.000 0.986 94 E CA -0.466 55.826 56.400 -0.179 0.000 0.796 94 E CB 1.265 30.934 29.700 -0.052 0.000 1.085 94 E HN 0.316 nan 8.360 nan 0.000 0.398 95 F N 1.252 121.183 119.950 -0.032 0.000 2.380 95 F HA 0.076 4.603 4.527 -0.000 0.000 0.321 95 F C 2.023 177.701 175.800 -0.203 0.000 1.103 95 F CA -0.446 57.463 58.000 -0.152 0.000 1.067 95 F CB 0.757 39.689 39.000 -0.113 0.000 1.265 95 F HN 0.511 nan 8.300 nan 0.000 0.517 96 E N -0.165 119.864 120.200 -0.285 0.000 2.209 96 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 96 E C 0.446 176.987 176.600 -0.097 0.000 0.993 96 E CA 1.663 57.819 56.400 -0.407 0.000 0.819 96 E CB -0.441 28.562 29.700 -1.162 0.000 0.745 96 E HN 0.696 nan 8.360 nan 0.000 0.477 97 D N -0.838 119.584 120.400 0.037 0.000 2.368 97 D HA 0.152 4.792 4.640 -0.000 0.000 0.218 97 D C 1.261 177.587 176.300 0.043 0.000 1.112 97 D CA 0.309 54.362 54.000 0.088 0.000 0.834 97 D CB 0.655 41.563 40.800 0.180 0.000 0.953 97 D HN 0.341 nan 8.370 nan 0.000 0.505 98 G N -0.488 108.321 108.800 0.015 0.000 2.213 98 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.236 98 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.236 98 G C 0.729 175.533 174.900 -0.160 0.000 0.991 98 G CA -0.129 44.943 45.100 -0.046 0.000 0.629 98 G HN 0.763 nan 8.290 nan 0.000 0.517 99 G N -0.422 108.211 108.800 -0.277 0.000 2.432 99 G HA2 0.545 4.505 3.960 -0.000 0.000 0.239 99 G HA3 0.545 4.505 3.960 -0.000 0.000 0.239 99 G C -0.260 174.320 174.900 -0.533 0.000 1.291 99 G CA 0.705 45.208 45.100 -0.996 0.000 0.863 99 G HN 1.147 nan 8.290 nan 0.000 0.560 100 V N 3.617 123.188 119.914 -0.572 0.000 2.686 100 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 100 V C -0.257 175.918 176.094 0.136 0.000 1.065 100 V CA -0.695 61.566 62.300 -0.066 0.000 0.894 100 V CB 1.849 33.632 31.823 -0.066 0.000 1.004 100 V HN 0.768 nan 8.190 nan 0.000 0.424 101 I N 4.205 124.995 120.570 0.367 0.000 2.378 101 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 101 I C -0.619 175.607 176.117 0.182 0.000 0.992 101 I CA -0.302 61.205 61.300 0.345 0.000 1.154 101 I CB 1.437 39.711 38.000 0.457 0.000 1.315 101 I HN 0.596 nan 8.210 nan 0.000 0.448 102 N N 8.221 127.002 118.700 0.135 0.000 2.443 102 N HA 0.633 5.373 4.740 -0.000 0.000 0.295 102 N C -1.119 174.468 175.510 0.129 0.000 1.076 102 N CA -0.258 52.847 53.050 0.091 0.000 0.919 102 N CB 1.872 40.384 38.487 0.040 0.000 1.176 102 N HN 0.550 nan 8.380 nan 0.000 0.487 103 M N 0.381 120.077 119.600 0.160 0.000 2.501 103 M HA 0.454 4.933 4.480 -0.000 0.000 0.293 103 M C -0.974 175.425 176.300 0.164 0.000 1.192 103 M CA -0.578 54.850 55.300 0.213 0.000 0.886 103 M CB 2.219 35.032 32.600 0.355 0.000 1.710 103 M HN 0.299 nan 8.290 nan 0.000 0.457 104 S N 0.531 116.157 115.700 -0.123 0.000 2.546 104 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 104 S C -1.418 172.680 174.600 -0.837 0.000 1.121 104 S CA -0.763 57.154 58.200 -0.472 0.000 0.887 104 S CB 2.306 65.312 63.200 -0.324 0.000 1.094 104 S HN 0.645 nan 8.310 nan 0.000 0.474 105 S N 0.982 115.885 115.700 -1.329 0.000 2.547 105 S HA 0.543 5.013 4.470 -0.000 0.000 0.281 105 S C -2.087 172.083 174.600 -0.717 0.000 1.118 105 S CA -0.643 56.889 58.200 -1.113 0.000 0.947 105 S CB 1.411 63.614 63.200 -1.662 0.000 1.053 105 S HN 0.693 nan 8.310 nan 0.000 0.482 106 D N 3.456 123.625 120.400 -0.384 0.000 2.349 106 D HA 0.483 5.122 4.640 -0.000 0.000 0.232 106 D C -0.730 175.447 176.300 -0.206 0.000 1.071 106 D CA -0.240 53.618 54.000 -0.237 0.000 0.832 106 D CB 0.646 41.389 40.800 -0.095 0.000 1.086 106 D HN 0.512 nan 8.370 nan 0.000 0.504 107 I N 3.294 123.709 120.570 -0.258 0.000 2.354 107 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 107 I C 0.257 176.317 176.117 -0.094 0.000 0.989 107 I CA -0.433 60.753 61.300 -0.190 0.000 1.188 107 I CB 1.769 39.497 38.000 -0.453 0.000 1.342 107 I HN 0.393 nan 8.210 nan 0.000 0.457 108 T N 2.172 116.759 114.554 0.057 0.000 2.907 108 T HA 0.457 4.806 4.350 -0.000 0.000 0.292 108 T C -1.093 173.696 174.700 0.148 0.000 1.043 108 T CA -0.768 61.372 62.100 0.067 0.000 1.003 108 T CB 1.816 70.740 68.868 0.093 0.000 1.084 108 T HN 0.362 nan 8.240 nan 0.000 0.483 109 Y N 1.341 121.615 120.300 -0.044 0.000 2.388 109 Y HA 0.665 5.215 4.550 -0.000 0.000 0.328 109 Y C -0.427 175.496 175.900 0.039 0.000 0.963 109 Y CA -0.890 57.217 58.100 0.012 0.000 1.240 109 Y CB 0.975 39.399 38.460 -0.059 0.000 1.118 109 Y HN 0.889 nan 8.280 nan 0.000 0.484 110 K N 6.834 127.068 120.400 -0.276 0.000 2.507 110 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 110 K C -0.531 175.894 176.600 -0.292 0.000 0.943 110 K CA -0.208 55.939 56.287 -0.234 0.000 0.794 110 K CB 0.970 33.415 32.500 -0.091 0.000 1.188 110 K HN 0.950 nan 8.250 nan 0.000 0.428 111 D N 2.163 122.400 120.400 -0.272 0.000 3.528 111 D HA -0.306 4.334 4.640 -0.000 0.000 0.163 111 D C -0.114 175.968 176.300 -0.363 0.000 1.069 111 D CA 1.302 55.170 54.000 -0.220 0.000 1.082 111 D CB -0.489 40.245 40.800 -0.111 0.000 0.538 111 D HN 0.597 nan 8.370 nan 0.000 0.579 112 K N 0.578 120.869 120.400 -0.181 0.000 2.098 112 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 112 K C 1.164 177.735 176.600 -0.049 0.000 1.051 112 K CA 1.020 57.256 56.287 -0.085 0.000 0.957 112 K CB -0.369 32.158 32.500 0.045 0.000 0.738 112 K HN 0.454 nan 8.250 nan 0.000 0.447 113 V N 2.074 121.971 119.914 -0.028 0.000 2.617 113 V HA 0.065 4.185 4.120 -0.000 0.000 0.304 113 V C -0.009 176.171 176.094 0.143 0.000 1.040 113 V CA -0.473 61.874 62.300 0.079 0.000 1.149 113 V CB 0.233 32.103 31.823 0.079 0.000 0.914 113 V HN 0.096 nan 8.190 nan 0.000 0.487 114 L N 5.492 126.868 121.223 0.255 0.000 2.278 114 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 114 L C -0.209 176.814 176.870 0.255 0.000 1.072 114 L CA 0.115 55.143 54.840 0.312 0.000 0.819 114 L CB 0.412 42.669 42.059 0.331 0.000 1.176 114 L HN 0.978 nan 8.230 nan 0.000 0.435 115 H N 3.193 122.404 119.070 0.235 0.000 2.469 115 H HA 0.721 5.277 4.556 -0.000 0.000 0.342 115 H C -0.249 175.336 175.328 0.430 0.000 1.115 115 H CA -0.268 55.951 56.048 0.285 0.000 1.204 115 H CB 1.601 31.468 29.762 0.175 0.000 1.492 115 H HN 0.715 nan 8.280 nan 0.000 0.499 116 G N 3.280 112.050 108.800 -0.051 0.000 2.417 116 G HA2 0.298 4.258 3.960 -0.000 0.000 0.320 116 G HA3 0.298 4.258 3.960 -0.000 0.000 0.320 116 G C -1.179 173.479 174.900 -0.404 0.000 1.204 116 G CA -0.666 44.362 45.100 -0.121 0.000 0.923 116 G HN 0.707 nan 8.290 nan 0.000 0.466 117 D N 1.806 122.102 120.400 -0.174 0.000 2.392 117 D HA 0.454 5.094 4.640 -0.000 0.000 0.228 117 D C -0.306 175.993 176.300 -0.002 0.000 1.074 117 D CA -0.162 53.875 54.000 0.062 0.000 0.838 117 D CB 1.527 42.458 40.800 0.218 0.000 1.067 117 D HN 0.151 nan 8.370 nan 0.000 0.511 118 V N 3.878 123.784 119.914 -0.013 0.000 2.555 118 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 118 V C -0.561 175.517 176.094 -0.026 0.000 1.038 118 V CA -0.905 61.331 62.300 -0.106 0.000 0.887 118 V CB 1.406 33.108 31.823 -0.201 0.000 0.991 118 V HN 0.496 nan 8.190 nan 0.000 0.434 119 W N 2.261 123.426 121.300 -0.226 0.000 2.551 119 W HA 0.793 5.452 4.660 -0.000 0.000 0.330 119 W C 0.061 176.492 176.519 -0.147 0.000 1.063 119 W CA -0.511 56.730 57.345 -0.174 0.000 1.222 119 W CB 1.838 31.217 29.460 -0.134 0.000 1.349 119 W HN 0.689 nan 8.180 nan 0.000 0.536 120 A N 3.356 126.215 122.820 0.065 0.000 2.374 120 A HA 0.817 5.137 4.320 -0.000 0.000 0.305 120 A C -2.148 175.490 177.584 0.091 0.000 1.053 120 A CA -0.674 51.417 52.037 0.091 0.000 0.726 120 A CB 1.279 20.347 19.000 0.112 0.000 1.229 120 A HN 0.576 nan 8.150 nan 0.000 0.431 121 L N 2.519 123.821 121.223 0.133 0.000 2.457 121 L HA 0.709 5.048 4.340 -0.000 0.000 0.266 121 L C 0.106 177.061 176.870 0.141 0.000 0.979 121 L CA 0.055 54.967 54.840 0.120 0.000 0.857 121 L CB 1.578 43.715 42.059 0.131 0.000 1.213 121 L HN 0.852 nan 8.230 nan 0.000 0.418 122 G N 4.015 112.906 108.800 0.153 0.000 2.372 122 G HA2 0.643 4.602 3.960 -0.000 0.000 0.323 122 G HA3 0.643 4.602 3.960 -0.000 0.000 0.323 122 G C -1.140 173.915 174.900 0.259 0.000 1.152 122 G CA -0.231 45.046 45.100 0.295 0.000 0.906 122 G HN 0.871 nan 8.290 nan 0.000 0.460 123 V N -0.124 119.899 119.914 0.181 0.000 3.078 123 V HA 0.647 4.767 4.120 -0.000 0.000 0.311 123 V C 0.335 176.348 176.094 -0.136 0.000 1.138 123 V CA -1.111 61.222 62.300 0.056 0.000 1.007 123 V CB 1.377 33.208 31.823 0.012 0.000 1.045 123 V HN 0.985 nan 8.190 nan 0.000 0.432 124 N N -0.277 118.386 118.700 -0.062 0.000 2.776 124 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 124 N C -0.922 174.475 175.510 -0.188 0.000 1.112 124 N CA 0.680 53.661 53.050 -0.115 0.000 0.733 124 N CB -1.186 37.216 38.487 -0.142 0.000 1.097 124 N HN 0.659 nan 8.380 nan 0.000 0.558 125 F N 1.331 121.279 119.950 -0.003 0.000 2.472 125 F HA 0.251 4.778 4.527 -0.000 0.000 0.364 125 F C -1.605 174.184 175.800 -0.018 0.000 1.090 125 F CA -1.844 56.141 58.000 -0.025 0.000 1.188 125 F CB 0.356 39.304 39.000 -0.087 0.000 1.105 125 F HN -0.163 nan 8.300 nan 0.000 0.536 126 P HA -0.013 nan 4.420 nan 0.000 0.261 126 P C -2.023 175.321 177.300 0.073 0.000 1.183 126 P CA -0.746 62.399 63.100 0.076 0.000 0.761 126 P CB 0.336 32.069 31.700 0.055 0.000 0.785 127 P HA -0.164 nan 4.420 nan 0.000 0.217 127 P C 0.307 177.622 177.300 0.024 0.000 1.148 127 P CA 1.565 64.696 63.100 0.052 0.000 0.828 127 P CB -0.038 31.691 31.700 0.049 0.000 0.783 128 N N -1.539 117.168 118.700 0.012 0.000 2.238 128 N HA 0.185 4.925 4.740 -0.000 0.000 0.222 128 N C 0.747 176.238 175.510 -0.032 0.000 1.133 128 N CA -0.059 52.986 53.050 -0.008 0.000 0.854 128 N CB 0.060 38.546 38.487 -0.002 0.000 1.041 128 N HN 0.039 nan 8.380 nan 0.000 0.510 129 G N 0.777 109.553 108.800 -0.039 0.000 2.599 129 G HA2 0.166 4.126 3.960 -0.000 0.000 0.264 129 G HA3 0.166 4.126 3.960 -0.000 0.000 0.264 129 G C -1.314 173.465 174.900 -0.201 0.000 1.200 129 G CA -0.982 44.058 45.100 -0.099 0.000 0.896 129 G HN -0.047 nan 8.290 nan 0.000 0.536 130 P HA -0.083 nan 4.420 nan 0.000 0.220 130 P C 1.886 178.940 177.300 -0.410 0.000 1.148 130 P CA 0.474 63.326 63.100 -0.414 0.000 0.803 130 P CB 0.151 31.474 31.700 -0.628 0.000 0.782 131 V N -0.055 119.561 119.914 -0.496 0.000 2.255 131 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 131 V C 2.590 178.533 176.094 -0.251 0.000 1.038 131 V CA 1.740 63.768 62.300 -0.453 0.000 1.008 131 V CB -1.068 30.306 31.823 -0.748 0.000 0.645 131 V HN 0.018 nan 8.190 nan 0.000 0.449 132 M N -0.502 118.984 119.600 -0.190 0.000 2.296 132 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 132 M C 1.703 177.965 176.300 -0.063 0.000 1.064 132 M CA 1.308 56.559 55.300 -0.081 0.000 1.109 132 M CB -0.961 31.625 32.600 -0.022 0.000 1.396 132 M HN 0.204 nan 8.290 nan 0.000 0.430 133 K N 0.208 120.555 120.400 -0.089 0.000 2.417 133 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 133 K C 0.197 176.756 176.600 -0.068 0.000 1.023 133 K CA -0.076 56.168 56.287 -0.071 0.000 1.122 133 K CB -0.580 31.877 32.500 -0.072 0.000 0.850 133 K HN 0.310 nan 8.250 nan 0.000 0.521 134 N N 2.195 120.853 118.700 -0.070 0.000 2.714 134 N HA -0.180 4.560 4.740 -0.000 0.000 0.253 134 N C -0.303 175.191 175.510 -0.028 0.000 1.024 134 N CA 0.691 53.728 53.050 -0.021 0.000 0.726 134 N CB -1.123 37.379 38.487 0.026 0.000 0.908 134 N HN 0.356 nan 8.380 nan 0.000 0.542 135 E N -0.495 119.659 120.200 -0.077 0.000 2.481 135 E HA 0.200 4.550 4.350 -0.000 0.000 0.198 135 E C 0.259 176.833 176.600 -0.044 0.000 1.027 135 E CA -0.141 56.219 56.400 -0.068 0.000 0.900 135 E CB 0.435 30.077 29.700 -0.097 0.000 0.993 135 E HN 0.544 nan 8.360 nan 0.000 0.482 136 I N 1.227 121.777 120.570 -0.034 0.000 2.496 136 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 136 I C 1.175 177.338 176.117 0.078 0.000 1.080 136 I CA -0.202 61.117 61.300 0.032 0.000 1.404 136 I CB 1.408 39.425 38.000 0.029 0.000 1.403 136 I HN -0.113 nan 8.210 nan 0.000 0.539 137 V N 6.202 126.164 119.914 0.081 0.000 2.492 137 V HA 0.130 4.250 4.120 -0.000 0.000 0.241 137 V C 0.403 176.560 176.094 0.105 0.000 1.041 137 V CA 1.062 63.405 62.300 0.072 0.000 1.057 137 V CB -0.068 31.771 31.823 0.027 0.000 0.711 137 V HN 0.859 nan 8.190 nan 0.000 0.468 138 M N -0.615 119.067 119.600 0.135 0.000 2.833 138 M HA 0.537 5.017 4.480 -0.000 0.000 0.270 138 M C -1.658 174.759 176.300 0.196 0.000 1.209 138 M CA -0.793 54.594 55.300 0.146 0.000 0.826 138 M CB 2.167 34.817 32.600 0.084 0.000 1.657 138 M HN 0.117 nan 8.290 nan 0.000 0.492 139 E N 0.539 120.821 120.200 0.137 0.000 2.204 139 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 139 E C -1.163 175.425 176.600 -0.021 0.000 0.974 139 E CA -0.823 55.556 56.400 -0.035 0.000 0.815 139 E CB 1.781 31.371 29.700 -0.184 0.000 1.119 139 E HN 0.540 nan 8.360 nan 0.000 0.393 140 E N 2.246 122.426 120.200 -0.034 0.000 2.392 140 E HA 0.207 4.557 4.350 -0.000 0.000 0.256 140 E C -2.034 174.554 176.600 -0.019 0.000 1.145 140 E CA -1.842 54.566 56.400 0.013 0.000 0.929 140 E CB 0.002 29.724 29.700 0.037 0.000 0.998 140 E HN 0.437 nan 8.360 nan 0.000 0.442 141 P HA 0.112 nan 4.420 nan 0.000 0.270 141 P C -1.184 176.130 177.300 0.023 0.000 1.227 141 P CA 0.198 63.317 63.100 0.031 0.000 0.788 141 P CB 0.568 32.291 31.700 0.037 0.000 0.926 142 A N 0.673 123.540 122.820 0.079 0.000 2.556 142 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 142 A C -1.177 176.510 177.584 0.172 0.000 1.091 142 A CA -0.519 51.568 52.037 0.082 0.000 0.704 142 A CB 1.415 20.436 19.000 0.036 0.000 1.300 142 A HN 0.409 nan 8.150 nan 0.000 0.406 143 E N 1.201 121.491 120.200 0.150 0.000 2.145 143 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 143 E C -1.108 175.633 176.600 0.235 0.000 0.906 143 E CA -0.259 56.264 56.400 0.205 0.000 0.761 143 E CB 2.167 31.959 29.700 0.152 0.000 1.116 143 E HN 0.687 nan 8.360 nan 0.000 0.408 144 E N 2.123 122.487 120.200 0.274 0.000 2.151 144 E HA 0.269 4.618 4.350 -0.000 0.000 0.275 144 E C -0.980 175.686 176.600 0.110 0.000 0.936 144 E CA -0.425 56.102 56.400 0.212 0.000 0.777 144 E CB 1.033 30.905 29.700 0.287 0.000 1.108 144 E HN 0.156 nan 8.360 nan 0.000 0.401 145 T N 5.046 119.647 114.554 0.079 0.000 2.767 145 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 145 T C -0.537 173.979 174.700 -0.307 0.000 0.963 145 T CA -0.426 61.549 62.100 -0.207 0.000 1.019 145 T CB 0.288 69.204 68.868 0.079 0.000 0.923 145 T HN 0.313 nan 8.240 nan 0.000 0.468 146 L N 2.897 123.690 121.223 -0.717 0.000 2.365 146 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 146 L C 0.234 176.778 176.870 -0.543 0.000 1.000 146 L CA -0.510 53.983 54.840 -0.577 0.000 0.819 146 L CB 2.354 43.997 42.059 -0.693 0.000 1.284 146 L HN 0.668 nan 8.230 nan 0.000 0.418 147 T N 1.231 115.640 114.554 -0.241 0.000 3.097 147 T HA 0.778 5.128 4.350 -0.000 0.000 0.332 147 T C -1.212 173.422 174.700 -0.111 0.000 1.269 147 T CA -0.404 61.664 62.100 -0.053 0.000 1.076 147 T CB 1.331 70.316 68.868 0.194 0.000 1.209 147 T HN 0.775 nan 8.240 nan 0.000 0.474 148 A N 3.756 126.510 122.820 -0.110 0.000 2.366 148 A HA 0.730 5.050 4.320 -0.000 0.000 0.272 148 A C 0.023 177.530 177.584 -0.129 0.000 1.135 148 A CA -0.391 51.542 52.037 -0.173 0.000 0.804 148 A CB 0.322 19.211 19.000 -0.186 0.000 1.064 148 A HN 0.871 nan 8.150 nan 0.000 0.499 149 K N 1.951 122.245 120.400 -0.177 0.000 2.581 149 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 149 K C -0.447 176.054 176.600 -0.166 0.000 0.966 149 K CA -0.357 55.845 56.287 -0.141 0.000 0.811 149 K CB 0.568 32.999 32.500 -0.116 0.000 1.223 149 K HN 0.851 nan 8.250 nan 0.000 0.438 150 N N 2.656 121.294 118.700 -0.103 0.000 2.776 150 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 150 N C 0.407 175.873 175.510 -0.074 0.000 1.112 150 N CA 0.556 53.561 53.050 -0.076 0.000 0.733 150 N CB -0.991 37.458 38.487 -0.064 0.000 1.097 150 N HN 1.029 nan 8.380 nan 0.000 0.558 151 G N -2.265 106.483 108.800 -0.086 0.000 2.159 151 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.256 151 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.256 151 G C -0.014 174.840 174.900 -0.076 0.000 0.977 151 G CA 0.313 45.376 45.100 -0.062 0.000 0.652 151 G HN 0.459 nan 8.290 nan 0.000 0.531 152 V N 0.701 120.518 119.914 -0.162 0.000 2.680 152 V HA 0.735 4.854 4.120 -0.000 0.000 0.309 152 V C 0.054 175.970 176.094 -0.297 0.000 1.052 152 V CA -0.993 61.187 62.300 -0.200 0.000 0.908 152 V CB 1.902 33.536 31.823 -0.314 0.000 1.001 152 V HN 0.395 nan 8.190 nan 0.000 0.431 153 L N 5.388 126.464 121.223 -0.244 0.000 2.265 153 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 153 L C -0.415 176.405 176.870 -0.083 0.000 1.058 153 L CA 0.357 55.060 54.840 -0.229 0.000 0.809 153 L CB 1.271 43.142 42.059 -0.313 0.000 1.179 153 L HN 0.451 nan 8.230 nan 0.000 0.429 154 V N 4.854 124.635 119.914 -0.222 0.000 2.417 154 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 154 V C 0.570 176.452 176.094 -0.353 0.000 1.024 154 V CA -0.386 61.722 62.300 -0.319 0.000 0.861 154 V CB 1.273 32.812 31.823 -0.475 0.000 0.985 154 V HN 0.906 nan 8.190 nan 0.000 0.436 155 G N 3.524 112.154 108.800 -0.283 0.000 2.470 155 G HA2 0.722 4.682 3.960 -0.000 0.000 0.320 155 G HA3 0.722 4.682 3.960 -0.000 0.000 0.320 155 G C -1.292 173.337 174.900 -0.452 0.000 1.245 155 G CA -0.374 44.587 45.100 -0.232 0.000 0.935 155 G HN 0.427 nan 8.290 nan 0.000 0.476 156 F N 0.757 120.747 119.950 0.066 0.000 2.482 156 F HA 0.584 5.111 4.527 -0.000 0.000 0.331 156 F C 0.196 176.034 175.800 0.063 0.000 1.115 156 F CA -0.915 57.126 58.000 0.069 0.000 0.955 156 F CB 2.445 41.492 39.000 0.078 0.000 1.136 156 F HN 0.503 nan 8.300 nan 0.000 0.452 157 C N 5.394 124.824 119.300 0.217 0.000 2.679 157 C HA 0.507 4.967 4.460 -0.000 0.000 0.354 157 C C -2.790 172.223 174.990 0.038 0.000 1.067 157 C CA -2.021 57.064 59.018 0.111 0.000 1.317 157 C CB 0.590 28.354 27.740 0.040 0.000 1.843 157 C HN 0.524 nan 8.230 nan 0.000 0.459 158 P HA 0.234 nan 4.420 nan 0.000 0.268 158 P C -0.919 176.306 177.300 -0.125 0.000 1.204 158 P CA 0.390 63.406 63.100 -0.140 0.000 0.768 158 P CB 0.455 32.059 31.700 -0.160 0.000 0.842 159 K N 2.088 122.403 120.400 -0.142 0.000 2.292 159 K HA 0.716 5.036 4.320 -0.000 0.000 0.257 159 K C -0.657 175.855 176.600 -0.147 0.000 0.940 159 K CA -0.725 55.458 56.287 -0.174 0.000 0.811 159 K CB 2.447 34.886 32.500 -0.103 0.000 1.120 159 K HN 0.383 nan 8.250 nan 0.000 0.428 160 A N 3.872 126.547 122.820 -0.242 0.000 2.311 160 A HA 0.597 4.917 4.320 -0.000 0.000 0.306 160 A C -1.448 176.110 177.584 -0.043 0.000 1.189 160 A CA -0.660 51.363 52.037 -0.023 0.000 0.791 160 A CB 0.307 19.261 19.000 -0.077 0.000 1.172 160 A HN 0.593 nan 8.150 nan 0.000 0.481 161 Y N 1.944 122.480 120.300 0.393 0.000 2.331 161 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 161 Y C 0.083 176.151 175.900 0.279 0.000 0.992 161 Y CA -0.710 57.590 58.100 0.334 0.000 1.121 161 Y CB 1.631 40.309 38.460 0.363 0.000 1.184 161 Y HN 0.637 nan 8.280 nan 0.000 0.469 162 L N 4.929 126.281 121.223 0.216 0.000 2.331 162 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 162 L C -0.822 176.037 176.870 -0.017 0.000 1.106 162 L CA 0.030 54.794 54.840 -0.126 0.000 0.824 162 L CB 0.177 42.127 42.059 -0.181 0.000 1.142 162 L HN 0.565 nan 8.230 nan 0.000 0.443 163 L N 4.620 125.796 121.223 -0.078 0.000 2.400 163 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 163 L C 1.351 178.190 176.870 -0.052 0.000 1.061 163 L CA -0.856 53.964 54.840 -0.032 0.000 0.799 163 L CB 0.822 42.867 42.059 -0.023 0.000 1.240 163 L HN 0.638 nan 8.230 nan 0.000 0.461 164 K N 0.520 120.899 120.400 -0.036 0.000 2.152 164 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 164 K C 1.027 177.604 176.600 -0.037 0.000 1.048 164 K CA 1.671 57.937 56.287 -0.034 0.000 0.933 164 K CB -0.099 32.382 32.500 -0.031 0.000 0.721 164 K HN 0.681 nan 8.250 nan 0.000 0.447 165 D N -1.098 119.279 120.400 -0.037 0.000 2.349 165 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 165 D C 1.068 177.345 176.300 -0.038 0.000 1.029 165 D CA 0.769 54.752 54.000 -0.029 0.000 0.879 165 D CB 0.211 41.001 40.800 -0.017 0.000 0.906 165 D HN 0.258 nan 8.370 nan 0.000 0.528 166 G N 0.041 108.798 108.800 -0.071 0.000 2.176 166 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.253 166 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.253 166 G C 0.464 175.267 174.900 -0.162 0.000 0.979 166 G CA 0.491 45.526 45.100 -0.108 0.000 0.641 166 G HN 0.840 nan 8.290 nan 0.000 0.530 167 S N -0.656 114.983 115.700 -0.102 0.000 2.645 167 S HA 0.738 5.208 4.470 -0.000 0.000 0.266 167 S C -0.122 174.401 174.600 -0.128 0.000 1.258 167 S CA -0.609 57.567 58.200 -0.039 0.000 0.990 167 S CB 1.381 64.616 63.200 0.059 0.000 0.967 167 S HN 0.404 nan 8.310 nan 0.000 0.556 168 Y N -0.063 120.339 120.300 0.170 0.000 2.420 168 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 168 Y C -0.548 175.547 175.900 0.325 0.000 1.094 168 Y CA -0.660 57.580 58.100 0.233 0.000 1.126 168 Y CB 1.410 39.994 38.460 0.206 0.000 1.217 168 Y HN 0.778 nan 8.280 nan 0.000 0.462 169 Y N 4.727 125.263 120.300 0.394 0.000 2.331 169 Y HA 0.433 4.983 4.550 -0.000 0.000 0.334 169 Y C -1.494 174.691 175.900 0.476 0.000 0.960 169 Y CA -1.664 56.613 58.100 0.295 0.000 1.130 169 Y CB 0.555 39.130 38.460 0.191 0.000 1.164 169 Y HN 0.533 nan 8.280 nan 0.000 0.458 170 Y N 3.121 123.407 120.300 -0.023 0.000 2.549 170 Y HA 1.019 5.569 4.550 -0.000 0.000 0.339 170 Y C -0.358 175.497 175.900 -0.076 0.000 1.053 170 Y CA -1.575 56.532 58.100 0.011 0.000 1.105 170 Y CB 1.638 40.075 38.460 -0.038 0.000 1.258 170 Y HN 0.799 nan 8.280 nan 0.000 0.478 171 G N 0.202 109.092 108.800 0.150 0.000 2.690 171 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 171 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 171 G C -2.461 172.339 174.900 -0.166 0.000 1.399 171 G CA -1.115 43.902 45.100 -0.138 0.000 0.890 171 G HN 0.782 nan 8.290 nan 0.000 0.485 172 H N 0.247 119.260 119.070 -0.096 0.000 2.504 172 H HA 0.511 5.067 4.556 -0.000 0.000 0.322 172 H C 0.155 175.440 175.328 -0.072 0.000 1.055 172 H CA -0.346 55.681 56.048 -0.035 0.000 1.231 172 H CB 1.786 31.550 29.762 0.003 0.000 1.417 172 H HN 0.496 nan 8.280 nan 0.000 0.472 173 M N 3.128 122.760 119.600 0.053 0.000 2.209 173 M HA 0.376 4.856 4.480 -0.000 0.000 0.355 173 M C -0.991 175.364 176.300 0.091 0.000 1.171 173 M CA -0.132 55.176 55.300 0.014 0.000 1.069 173 M CB 0.653 33.228 32.600 -0.042 0.000 1.622 173 M HN 0.518 nan 8.290 nan 0.000 0.459 174 T N 3.516 118.100 114.554 0.049 0.000 2.812 174 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 174 T C -0.929 173.723 174.700 -0.080 0.000 0.990 174 T CA -0.551 61.569 62.100 0.033 0.000 0.960 174 T CB 1.574 70.524 68.868 0.137 0.000 0.948 174 T HN 0.686 nan 8.240 nan 0.000 0.438 175 T N 3.134 117.601 114.554 -0.145 0.000 2.861 175 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 175 T C -0.798 173.858 174.700 -0.074 0.000 1.003 175 T CA -0.528 61.427 62.100 -0.241 0.000 0.977 175 T CB 0.876 69.394 68.868 -0.582 0.000 0.996 175 T HN 0.437 nan 8.240 nan 0.000 0.448 176 F N 2.413 122.170 119.950 -0.322 0.000 2.415 176 F HA 0.486 5.013 4.527 -0.000 0.000 0.348 176 F C -0.531 175.173 175.800 -0.159 0.000 1.119 176 F CA -1.069 56.824 58.000 -0.178 0.000 1.069 176 F CB 1.070 40.039 39.000 -0.050 0.000 1.124 176 F HN 0.521 nan 8.300 nan 0.000 0.472 177 Y N 2.693 123.200 120.300 0.346 0.000 2.352 177 Y HA 0.527 5.076 4.550 -0.000 0.000 0.339 177 Y C -0.112 176.040 175.900 0.419 0.000 0.992 177 Y CA -1.008 57.384 58.100 0.486 0.000 1.100 177 Y CB 1.595 40.399 38.460 0.574 0.000 1.192 177 Y HN 0.420 nan 8.280 nan 0.000 0.458 178 R N 2.134 122.990 120.500 0.594 0.000 2.483 178 R HA 0.413 4.753 4.340 -0.000 0.000 0.303 178 R C -0.847 175.674 176.300 0.367 0.000 0.987 178 R CA -0.456 55.905 56.100 0.434 0.000 0.881 178 R CB 1.527 31.992 30.300 0.276 0.000 1.177 178 R HN 0.765 nan 8.270 nan 0.000 0.451 179 S N 2.595 118.425 115.700 0.216 0.000 2.562 179 S HA 0.094 4.564 4.470 -0.000 0.000 0.281 179 S C 0.617 175.254 174.600 0.060 0.000 1.333 179 S CA 0.001 58.182 58.200 -0.032 0.000 1.052 179 S CB 0.800 63.751 63.200 -0.414 0.000 0.884 179 S HN 0.707 nan 8.310 nan 0.000 0.506 180 K N 1.815 122.242 120.400 0.045 0.000 2.404 180 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 180 K C 0.025 176.628 176.600 0.006 0.000 1.023 180 K CA -0.033 56.272 56.287 0.030 0.000 1.094 180 K CB 0.166 32.678 32.500 0.022 0.000 0.841 180 K HN 0.405 nan 8.250 nan 0.000 0.523 181 K N 2.208 122.597 120.400 -0.018 0.000 2.292 181 K HA 0.051 4.370 4.320 -0.000 0.000 0.290 181 K C -0.272 176.327 176.600 -0.002 0.000 1.083 181 K CA -0.091 56.185 56.287 -0.018 0.000 0.918 181 K CB 0.769 33.245 32.500 -0.040 0.000 1.089 181 K HN -0.137 nan 8.250 nan 0.000 0.473 182 S N 3.761 119.466 115.700 0.008 0.000 2.546 182 S HA 0.264 4.733 4.470 -0.000 0.000 0.290 182 S C 1.159 175.768 174.600 0.014 0.000 1.290 182 S CA 1.065 59.274 58.200 0.015 0.000 1.069 182 S CB -0.318 62.890 63.200 0.013 0.000 0.846 182 S HN 1.109 nan 8.310 nan 0.000 0.495 183 G N 2.982 111.795 108.800 0.021 0.000 2.179 183 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.260 183 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.260 183 G C 0.082 174.996 174.900 0.023 0.000 0.977 183 G CA 0.458 45.569 45.100 0.019 0.000 0.641 183 G HN 0.912 nan 8.290 nan 0.000 0.533 184 Q N 1.337 121.155 119.800 0.030 0.000 2.289 184 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 184 Q C -1.893 174.163 176.000 0.093 0.000 1.029 184 Q CA -1.189 54.636 55.803 0.038 0.000 0.896 184 Q CB 0.535 29.269 28.738 -0.006 0.000 1.182 184 Q HN 0.289 nan 8.270 nan 0.000 0.385 185 P HA 0.062 nan 4.420 nan 0.000 0.271 185 P C -0.808 176.525 177.300 0.055 0.000 1.218 185 P CA -0.052 63.070 63.100 0.036 0.000 0.780 185 P CB 0.562 32.263 31.700 0.001 0.000 0.901 186 L N 3.932 125.112 121.223 -0.073 0.000 2.418 186 L HA 0.391 4.730 4.340 -0.000 0.000 0.265 186 L C -1.513 175.228 176.870 -0.214 0.000 1.143 186 L CA -1.673 52.987 54.840 -0.299 0.000 0.809 186 L CB 0.327 42.176 42.059 -0.351 0.000 1.124 186 L HN 0.381 nan 8.230 nan 0.000 0.456 187 P HA 0.205 nan 4.420 nan 0.000 0.277 187 P C -0.353 176.909 177.300 -0.064 0.000 1.271 187 P CA -0.432 62.582 63.100 -0.143 0.000 0.795 187 P CB 0.574 32.189 31.700 -0.143 0.000 1.101 188 G N -0.683 108.118 108.800 0.002 0.000 2.580 188 G HA2 0.287 4.247 3.960 -0.000 0.000 0.278 188 G HA3 0.287 4.247 3.960 -0.000 0.000 0.278 188 G C -0.855 174.148 174.900 0.172 0.000 1.212 188 G CA -0.648 44.495 45.100 0.071 0.000 0.939 188 G HN 0.448 nan 8.290 nan 0.000 0.513 189 F N 2.709 122.658 119.950 -0.002 0.000 2.623 189 F HA 0.277 4.804 4.527 -0.000 0.000 0.383 189 F C 0.926 176.709 175.800 -0.029 0.000 1.077 189 F CA 0.544 58.496 58.000 -0.079 0.000 1.268 189 F CB 0.188 39.125 39.000 -0.105 0.000 1.053 189 F HN 0.715 nan 8.300 nan 0.000 0.571 190 H N 3.570 122.029 119.070 -1.018 0.000 2.883 190 H HA 0.435 4.991 4.556 -0.000 0.000 0.277 190 H C -1.962 172.643 175.328 -1.206 0.000 1.451 190 H CA -1.223 54.318 56.048 -0.845 0.000 1.157 190 H CB 0.589 30.166 29.762 -0.308 0.000 1.851 190 H HN 0.475 nan 8.280 nan 0.000 0.566 191 F N -0.240 119.363 119.950 -0.577 0.000 2.593 191 F HA 0.666 5.193 4.527 -0.000 0.000 0.320 191 F C -0.039 175.494 175.800 -0.444 0.000 1.060 191 F CA -0.896 56.732 58.000 -0.620 0.000 0.940 191 F CB 2.156 40.660 39.000 -0.827 0.000 1.268 191 F HN 0.309 nan 8.300 nan 0.000 0.475 192 I N 2.130 122.647 120.570 -0.087 0.000 2.447 192 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 192 I C -0.902 175.152 176.117 -0.105 0.000 1.023 192 I CA -0.928 60.294 61.300 -0.131 0.000 1.083 192 I CB 2.038 39.901 38.000 -0.229 0.000 1.245 192 I HN 0.557 nan 8.210 nan 0.000 0.434 193 K N 5.558 125.956 120.400 -0.004 0.000 2.174 193 K HA 0.546 4.866 4.320 -0.000 0.000 0.275 193 K C -0.943 175.550 176.600 -0.177 0.000 1.015 193 K CA -0.546 55.744 56.287 0.006 0.000 0.933 193 K CB 1.353 33.882 32.500 0.049 0.000 1.025 193 K HN 0.544 nan 8.250 nan 0.000 0.463 194 H N 1.669 120.794 119.070 0.091 0.000 2.768 194 H HA 0.368 4.924 4.556 -0.000 0.000 0.371 194 H C -0.962 174.404 175.328 0.064 0.000 1.151 194 H CA -0.913 55.189 56.048 0.089 0.000 1.165 194 H CB 2.511 32.312 29.762 0.065 0.000 1.722 194 H HN 0.568 nan 8.280 nan 0.000 0.543 195 R N 2.907 123.521 120.500 0.190 0.000 2.502 195 R HA 0.332 4.671 4.340 -0.000 0.000 0.298 195 R C -1.764 174.526 176.300 -0.017 0.000 1.018 195 R CA -0.643 55.498 56.100 0.069 0.000 0.899 195 R CB 1.341 31.665 30.300 0.039 0.000 1.181 195 R HN 0.550 nan 8.270 nan 0.000 0.444 196 L N 5.381 126.593 121.223 -0.019 0.000 2.313 196 L HA 0.589 4.929 4.340 -0.000 0.000 0.283 196 L C -1.353 175.475 176.870 -0.069 0.000 1.013 196 L CA -0.767 54.039 54.840 -0.056 0.000 0.816 196 L CB 1.821 43.877 42.059 -0.005 0.000 1.236 196 L HN 0.371 nan 8.230 nan 0.000 0.419 197 V N 4.535 124.377 119.914 -0.121 0.000 2.588 197 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 197 V C -0.434 175.620 176.094 -0.067 0.000 1.042 197 V CA -0.946 61.301 62.300 -0.087 0.000 0.877 197 V CB 1.938 33.684 31.823 -0.129 0.000 0.996 197 V HN 0.625 nan 8.190 nan 0.000 0.425 198 K N 2.541 122.930 120.400 -0.017 0.000 2.262 198 K HA 0.195 4.515 4.320 -0.000 0.000 0.288 198 K C 1.156 177.731 176.600 -0.042 0.000 1.090 198 K CA 0.145 56.420 56.287 -0.020 0.000 0.918 198 K CB 0.740 33.252 32.500 0.020 0.000 1.139 198 K HN 0.930 nan 8.250 nan 0.000 0.462 199 T N -0.019 114.497 114.554 -0.064 0.000 3.043 199 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 199 T C 0.516 175.184 174.700 -0.054 0.000 1.094 199 T CA 0.521 62.587 62.100 -0.057 0.000 1.127 199 T CB 0.213 69.045 68.868 -0.060 0.000 0.905 199 T HN 0.306 nan 8.240 nan 0.000 0.490 200 K N 0.318 120.677 120.400 -0.068 0.000 2.501 200 K HA 0.644 4.964 4.320 -0.000 0.000 0.252 200 K C -2.123 174.418 176.600 -0.097 0.000 0.934 200 K CA -0.792 55.450 56.287 -0.074 0.000 0.797 200 K CB 3.289 35.747 32.500 -0.070 0.000 1.270 200 K HN 0.020 nan 8.250 nan 0.000 0.431 201 V N 2.756 122.611 119.914 -0.098 0.000 2.569 201 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 201 V C -1.083 174.920 176.094 -0.153 0.000 1.044 201 V CA -0.465 61.758 62.300 -0.128 0.000 0.874 201 V CB 1.723 33.486 31.823 -0.102 0.000 1.002 201 V HN 0.744 nan 8.190 nan 0.000 0.424 202 E N 6.808 126.915 120.200 -0.155 0.000 2.319 202 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 202 E C -2.468 173.995 176.600 -0.229 0.000 1.050 202 E CA -1.857 54.452 56.400 -0.153 0.000 0.878 202 E CB 1.341 30.978 29.700 -0.105 0.000 1.066 202 E HN 0.546 nan 8.360 nan 0.000 0.406 203 P HA -0.075 nan 4.420 nan 0.000 0.263 203 P C 0.378 177.513 177.300 -0.275 0.000 1.175 203 P CA 0.979 63.922 63.100 -0.263 0.000 0.761 203 P CB 0.312 31.907 31.700 -0.175 0.000 0.794 204 G N 2.473 111.044 108.800 -0.382 0.000 2.166 204 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.260 204 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.260 204 G C 0.508 175.306 174.900 -0.170 0.000 0.986 204 G CA 0.066 44.997 45.100 -0.282 0.000 0.683 204 G HN 0.532 nan 8.290 nan 0.000 0.527 205 F N -1.898 117.962 119.950 -0.149 0.000 3.093 205 F HA -0.285 4.242 4.527 -0.000 0.000 0.287 205 F C 1.872 177.640 175.800 -0.053 0.000 0.882 205 F CA 1.340 59.235 58.000 -0.175 0.000 1.063 205 F CB -1.489 37.407 39.000 -0.173 0.000 1.097 205 F HN 0.414 nan 8.300 nan 0.000 0.604 206 K N 0.579 120.995 120.400 0.025 0.000 2.147 206 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 206 K C 0.750 177.383 176.600 0.056 0.000 1.049 206 K CA 1.518 57.816 56.287 0.018 0.000 0.936 206 K CB 0.130 32.608 32.500 -0.036 0.000 0.722 206 K HN 0.369 nan 8.250 nan 0.000 0.446 207 M N 0.782 120.388 119.600 0.009 0.000 2.324 207 M HA 0.323 4.803 4.480 -0.000 0.000 0.288 207 M C -1.890 174.344 176.300 -0.111 0.000 1.097 207 M CA -0.878 54.412 55.300 -0.016 0.000 0.928 207 M CB 2.140 34.720 32.600 -0.032 0.000 1.648 207 M HN -0.201 nan 8.290 nan 0.000 0.460 208 V N 3.532 123.332 119.914 -0.190 0.000 2.709 208 V HA 0.505 4.624 4.120 -0.000 0.000 0.308 208 V C -0.653 175.314 176.094 -0.212 0.000 1.062 208 V CA -0.787 61.331 62.300 -0.303 0.000 0.901 208 V CB 2.103 33.479 31.823 -0.745 0.000 1.003 208 V HN 0.868 nan 8.190 nan 0.000 0.425 209 E N 3.696 123.802 120.200 -0.157 0.000 2.166 209 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 209 E C -1.032 175.496 176.600 -0.120 0.000 0.941 209 E CA -0.535 55.789 56.400 -0.125 0.000 0.784 209 E CB 1.553 31.200 29.700 -0.089 0.000 1.115 209 E HN 0.821 nan 8.360 nan 0.000 0.399 210 Q N 1.756 121.479 119.800 -0.128 0.000 2.397 210 Q HA 0.778 5.118 4.340 -0.000 0.000 0.275 210 Q C -1.591 174.291 176.000 -0.196 0.000 1.090 210 Q CA -1.226 54.505 55.803 -0.119 0.000 0.809 210 Q CB 2.047 30.758 28.738 -0.046 0.000 1.362 210 Q HN 0.380 nan 8.270 nan 0.000 0.431 211 A N 1.501 124.193 122.820 -0.213 0.000 2.365 211 A HA 0.642 4.962 4.320 -0.000 0.000 0.318 211 A C -1.225 176.176 177.584 -0.306 0.000 1.091 211 A CA -0.611 51.257 52.037 -0.282 0.000 0.763 211 A CB 1.892 20.741 19.000 -0.251 0.000 1.248 211 A HN 0.759 nan 8.150 nan 0.000 0.442 212 E N 1.342 121.384 120.200 -0.263 0.000 2.234 212 E HA 0.514 4.863 4.350 -0.000 0.000 0.266 212 E C -1.837 174.952 176.600 0.316 0.000 0.877 212 E CA -0.441 55.941 56.400 -0.030 0.000 0.758 212 E CB 1.233 30.993 29.700 0.101 0.000 1.170 212 E HN 0.569 nan 8.360 nan 0.000 0.415 213 Y N 0.662 121.052 120.300 0.151 0.000 2.352 213 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 213 Y C 0.070 176.055 175.900 0.143 0.000 0.992 213 Y CA -1.481 56.709 58.100 0.151 0.000 1.100 213 Y CB 2.007 40.522 38.460 0.092 0.000 1.192 213 Y HN 0.526 nan 8.280 nan 0.000 0.458 214 A N 1.900 124.885 122.820 0.276 0.000 2.459 214 A HA 0.821 5.140 4.320 -0.000 0.000 0.296 214 A C -0.962 176.626 177.584 0.006 0.000 1.039 214 A CA -0.623 51.458 52.037 0.073 0.000 0.698 214 A CB 1.312 20.358 19.000 0.078 0.000 1.261 214 A HN 0.591 nan 8.150 nan 0.000 0.405 215 T N 1.617 116.124 114.554 -0.077 0.000 2.928 215 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 215 T C 0.017 174.648 174.700 -0.115 0.000 1.000 215 T CA 0.130 62.180 62.100 -0.083 0.000 0.989 215 T CB 1.543 70.391 68.868 -0.033 0.000 1.005 215 T HN 1.404 nan 8.240 nan 0.000 0.442 216 A N 3.338 125.968 122.820 -0.316 0.000 2.388 216 A HA 0.738 5.058 4.320 -0.000 0.000 0.257 216 A C -0.148 177.390 177.584 -0.077 0.000 1.095 216 A CA -0.146 51.668 52.037 -0.372 0.000 0.791 216 A CB -0.157 18.132 19.000 -1.186 0.000 1.029 216 A HN 1.117 nan 8.150 nan 0.000 0.489 217 H N -1.808 117.244 119.070 -0.030 0.000 3.017 217 H HA 0.674 5.229 4.556 -0.000 0.000 0.346 217 H C -0.559 174.885 175.328 0.193 0.000 1.286 217 H CA -0.546 55.523 56.048 0.036 0.000 1.120 217 H CB 0.782 30.547 29.762 0.004 0.000 1.860 217 H HN 0.745 nan 8.280 nan 0.000 0.542 218 V N -1.908 118.145 119.914 0.231 0.000 3.369 218 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 218 V C 0.280 176.570 176.094 0.326 0.000 1.184 218 V CA -0.884 61.596 62.300 0.300 0.000 1.013 218 V CB 1.391 33.351 31.823 0.229 0.000 1.230 218 V HN 1.040 nan 8.190 nan 0.000 0.464 219 C N 2.023 121.505 119.300 0.303 0.000 2.499 219 C HA 0.515 4.975 4.460 -0.000 0.000 0.386 219 C C 1.103 176.164 174.990 0.117 0.000 1.293 219 C CA 0.386 59.508 59.018 0.174 0.000 1.884 219 C CB -0.910 26.951 27.740 0.203 0.000 2.509 219 C HN 1.081 nan 8.230 nan 0.000 0.566 220 D N 4.535 124.974 120.400 0.065 0.000 2.340 220 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 220 D C 0.389 176.702 176.300 0.021 0.000 1.081 220 D CA -0.025 53.998 54.000 0.039 0.000 0.842 220 D CB -0.337 40.472 40.800 0.014 0.000 0.934 220 D HN 0.598 nan 8.370 nan 0.000 0.511 221 L N 0.774 122.010 121.223 0.022 0.000 2.452 221 L HA 0.308 4.648 4.340 -0.000 0.000 0.267 221 L C -1.562 175.321 176.870 0.021 0.000 1.188 221 L CA -1.697 53.151 54.840 0.014 0.000 0.821 221 L CB -0.093 41.973 42.059 0.012 0.000 1.102 221 L HN -0.124 nan 8.230 nan 0.000 0.470 222 P HA 0.165 nan 4.420 nan 0.000 0.271 222 P C -1.232 176.078 177.300 0.017 0.000 1.233 222 P CA -0.269 62.839 63.100 0.014 0.000 0.789 222 P CB 0.477 32.181 31.700 0.007 0.000 0.951 223 K N 1.282 121.692 120.400 0.016 0.000 2.203 223 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 223 K C -1.567 175.039 176.600 0.008 0.000 0.944 223 K CA -1.511 54.785 56.287 0.014 0.000 0.829 223 K CB 0.038 32.548 32.500 0.016 0.000 1.125 223 K HN 0.490 nan 8.250 nan 0.000 0.430 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.102 63.100 0.003 0.000 0.800 224 P CB 0.000 31.700 31.700 0.001 0.000 0.726