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 3exr_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQLPNLQVAL DHSNLKGAIT AAVSVGNEVD VIEAGTVCLL QVGSELVEVL DATA SEQUENCE RSLFPDKIIV ADTKCADAGG TVAKNNAVRG ADWMTCICSA TIPTMKAARK DATA SEQUENCE AIEDINPDKG EIQVELYGDW TYDQAQQWLD AGISQAIYHQ SRDALLAGET DATA SEQUENCE WGEKDLNKVK KLIEMGFRVS VTGGLSVDTL KLFEGVDVFT FIAGRGITEA DATA SEQUENCE KNPAGAARAF KDEIKRIWG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.640 176.600 0.067 0.000 0.988 3 K CA 0.000 56.326 56.287 0.065 0.000 0.838 3 K CB 0.000 32.540 32.500 0.067 0.000 1.064 4 Q N 1.257 121.101 119.800 0.074 0.000 2.484 4 Q HA 0.831 5.171 4.340 -0.000 0.000 0.285 4 Q C -0.549 175.477 176.000 0.044 0.000 1.097 4 Q CA -1.074 54.764 55.803 0.059 0.000 0.802 4 Q CB 1.860 30.633 28.738 0.057 0.000 1.444 4 Q HN 0.549 nan 8.270 nan 0.000 0.429 5 L N 1.175 122.414 121.223 0.026 0.000 2.464 5 L HA 0.325 4.665 4.340 -0.000 0.000 0.264 5 L C -1.985 174.814 176.870 -0.119 0.000 1.199 5 L CA -1.894 52.946 54.840 0.000 0.000 0.818 5 L CB 0.105 42.181 42.059 0.029 0.000 1.102 5 L HN 0.500 nan 8.230 nan 0.000 0.473 6 P HA -0.006 nan 4.420 nan 0.000 0.265 6 P C -1.098 176.066 177.300 -0.227 0.000 1.187 6 P CA 0.172 63.057 63.100 -0.358 0.000 0.766 6 P CB 0.258 31.640 31.700 -0.530 0.000 0.820 7 N N 1.109 119.615 118.700 -0.324 0.000 2.503 7 N HA 0.264 5.003 4.740 -0.000 0.000 0.267 7 N C -0.588 174.858 175.510 -0.107 0.000 1.214 7 N CA -0.543 52.367 53.050 -0.234 0.000 0.959 7 N CB 0.232 38.514 38.487 -0.341 0.000 1.142 7 N HN 0.304 nan 8.380 nan 0.000 0.455 8 L N 1.761 122.939 121.223 -0.075 0.000 2.272 8 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 8 L C -0.556 176.225 176.870 -0.148 0.000 1.032 8 L CA -0.147 54.641 54.840 -0.088 0.000 0.810 8 L CB 0.908 42.915 42.059 -0.087 0.000 1.205 8 L HN 0.542 nan 8.230 nan 0.000 0.422 9 Q N 3.649 123.357 119.800 -0.153 0.000 2.342 9 Q HA 0.618 4.958 4.340 -0.000 0.000 0.267 9 Q C -1.846 174.059 176.000 -0.158 0.000 1.038 9 Q CA -0.743 54.978 55.803 -0.137 0.000 0.832 9 Q CB 2.355 31.049 28.738 -0.072 0.000 1.323 9 Q HN 0.612 nan 8.270 nan 0.000 0.448 10 V N 3.106 122.932 119.914 -0.146 0.000 2.417 10 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 10 V C -0.864 175.189 176.094 -0.068 0.000 1.024 10 V CA -0.330 61.897 62.300 -0.122 0.000 0.861 10 V CB 1.177 32.924 31.823 -0.127 0.000 0.985 10 V HN 0.911 nan 8.190 nan 0.000 0.436 11 A N 7.418 130.214 122.820 -0.040 0.000 2.328 11 A HA 0.757 5.077 4.320 -0.000 0.000 0.284 11 A C -0.567 177.027 177.584 0.017 0.000 1.160 11 A CA -0.490 51.543 52.037 -0.006 0.000 0.818 11 A CB 0.369 19.370 19.000 0.003 0.000 1.087 11 A HN 0.917 nan 8.150 nan 0.000 0.504 12 L N 2.878 124.134 121.223 0.055 0.000 2.283 12 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 12 L C -0.540 176.391 176.870 0.102 0.000 1.033 12 L CA -0.342 54.594 54.840 0.161 0.000 0.848 12 L CB 1.105 43.289 42.059 0.208 0.000 1.226 12 L HN 0.628 nan 8.230 nan 0.000 0.429 13 D N 0.113 120.459 120.400 -0.090 0.000 2.463 13 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 13 D C 0.305 176.524 176.300 -0.135 0.000 1.174 13 D CA -0.184 53.760 54.000 -0.092 0.000 0.829 13 D CB 0.232 40.978 40.800 -0.090 0.000 0.993 13 D HN 0.486 nan 8.370 nan 0.000 0.497 14 H N -0.052 119.024 119.070 0.010 0.000 2.771 14 H HA 0.115 4.670 4.556 -0.000 0.000 0.364 14 H C 1.262 176.594 175.328 0.007 0.000 1.133 14 H CA 0.314 56.368 56.048 0.009 0.000 1.423 14 H CB 0.778 30.544 29.762 0.008 0.000 1.425 14 H HN -0.244 nan 8.280 nan 0.000 0.606 15 S N 0.954 116.723 115.700 0.114 0.000 2.593 15 S HA 0.012 4.481 4.470 -0.000 0.000 0.217 15 S C 0.008 174.644 174.600 0.061 0.000 0.966 15 S CA -0.014 58.225 58.200 0.064 0.000 0.914 15 S CB -0.654 62.569 63.200 0.038 0.000 0.776 15 S HN 0.761 nan 8.310 nan 0.000 0.523 16 N N -0.625 118.122 118.700 0.080 0.000 2.610 16 N HA 0.316 5.056 4.740 -0.000 0.000 0.264 16 N C 0.008 175.535 175.510 0.028 0.000 1.348 16 N CA -0.875 52.201 53.050 0.044 0.000 0.819 16 N CB 0.287 38.792 38.487 0.031 0.000 1.521 16 N HN -0.123 nan 8.380 nan 0.000 0.497 17 L N 0.804 122.031 121.223 0.007 0.000 2.017 17 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 17 L C 2.207 179.054 176.870 -0.038 0.000 1.073 17 L CA 1.977 56.812 54.840 -0.008 0.000 0.745 17 L CB -0.686 41.370 42.059 -0.006 0.000 0.894 17 L HN 0.857 nan 8.230 nan 0.000 0.432 18 K N -1.346 119.032 120.400 -0.037 0.000 2.097 18 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 18 K C 1.957 178.488 176.600 -0.115 0.000 1.049 18 K CA 1.520 57.774 56.287 -0.056 0.000 0.933 18 K CB -1.139 31.341 32.500 -0.034 0.000 0.717 18 K HN 0.346 nan 8.250 nan 0.000 0.442 19 G N 1.088 109.802 108.800 -0.143 0.000 2.402 19 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 19 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 19 G C 1.729 176.128 174.900 -0.834 0.000 1.162 19 G CA 0.833 45.722 45.100 -0.351 0.000 0.777 19 G HN 0.469 nan 8.290 nan 0.000 0.539 20 A N 0.797 123.297 122.820 -0.533 0.000 1.877 20 A HA 0.066 4.385 4.320 -0.000 0.000 0.216 20 A C 2.400 179.871 177.584 -0.188 0.000 1.186 20 A CA 1.288 53.125 52.037 -0.333 0.000 0.620 20 A CB -0.351 18.628 19.000 -0.035 0.000 0.822 20 A HN 0.364 nan 8.150 nan 0.000 0.443 21 I N -0.644 119.853 120.570 -0.121 0.000 2.252 21 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 21 I C 2.535 178.622 176.117 -0.049 0.000 1.102 21 I CA 1.651 62.923 61.300 -0.047 0.000 1.385 21 I CB -0.606 37.374 38.000 -0.033 0.000 1.064 21 I HN 0.242 nan 8.210 nan 0.000 0.414 22 T N 0.809 115.304 114.554 -0.097 0.000 2.746 22 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 22 T C 2.069 176.735 174.700 -0.056 0.000 1.039 22 T CA 1.441 63.501 62.100 -0.067 0.000 1.142 22 T CB -0.262 68.563 68.868 -0.073 0.000 0.866 22 T HN 0.460 nan 8.240 nan 0.000 0.444 23 A N 1.458 124.206 122.820 -0.120 0.000 1.902 23 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 23 A C 2.651 180.231 177.584 -0.008 0.000 1.181 23 A CA 1.788 53.797 52.037 -0.048 0.000 0.623 23 A CB -1.127 17.862 19.000 -0.020 0.000 0.818 23 A HN 0.494 nan 8.150 nan 0.000 0.443 24 A N -0.517 122.301 122.820 -0.004 0.000 1.883 24 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 24 A C 2.213 179.873 177.584 0.128 0.000 1.186 24 A CA 1.905 53.959 52.037 0.030 0.000 0.624 24 A CB -0.996 18.060 19.000 0.094 0.000 0.822 24 A HN 0.426 nan 8.150 nan 0.000 0.444 25 V N 1.019 121.035 119.914 0.171 0.000 2.490 25 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 25 V C 2.971 179.143 176.094 0.131 0.000 1.061 25 V CA 2.267 64.694 62.300 0.211 0.000 1.064 25 V CB -0.850 31.028 31.823 0.091 0.000 0.670 25 V HN 0.840 nan 8.190 nan 0.000 0.461 26 S N 0.836 116.573 115.700 0.061 0.000 2.402 26 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 26 S C 1.720 176.333 174.600 0.022 0.000 1.021 26 S CA 1.643 59.864 58.200 0.035 0.000 0.974 26 S CB -0.133 63.078 63.200 0.019 0.000 0.800 26 S HN 0.704 nan 8.310 nan 0.000 0.484 27 V N -2.307 117.606 119.914 -0.003 0.000 3.548 27 V HA 0.573 4.693 4.120 -0.000 0.000 0.279 27 V C 2.128 178.157 176.094 -0.109 0.000 1.446 27 V CA 0.378 62.650 62.300 -0.048 0.000 1.023 27 V CB -0.742 31.037 31.823 -0.073 0.000 0.820 27 V HN 0.368 nan 8.190 nan 0.000 0.438 28 G N 1.777 110.485 108.800 -0.154 0.000 2.513 28 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.219 28 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.219 28 G C 1.260 175.996 174.900 -0.273 0.000 1.160 28 G CA 1.505 46.296 45.100 -0.516 0.000 0.767 28 G HN 0.540 nan 8.290 nan 0.000 0.571 29 N N 0.659 119.363 118.700 0.007 0.000 2.381 29 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 29 N C 1.828 177.327 175.510 -0.019 0.000 1.025 29 N CA 0.773 53.849 53.050 0.044 0.000 0.888 29 N CB 0.006 38.545 38.487 0.087 0.000 0.965 29 N HN 0.348 nan 8.380 nan 0.000 0.438 30 E N 0.001 120.171 120.200 -0.049 0.000 2.472 30 E HA 0.055 4.404 4.350 -0.000 0.000 0.196 30 E C 0.680 177.236 176.600 -0.073 0.000 1.033 30 E CA -0.002 56.372 56.400 -0.044 0.000 0.886 30 E CB 0.365 30.048 29.700 -0.028 0.000 0.944 30 E HN 0.231 nan 8.360 nan 0.000 0.492 31 V N -1.535 118.303 119.914 -0.127 0.000 2.975 31 V HA 0.379 4.499 4.120 -0.000 0.000 0.318 31 V C 0.557 176.557 176.094 -0.157 0.000 1.077 31 V CA -0.707 61.502 62.300 -0.151 0.000 1.000 31 V CB 1.992 33.697 31.823 -0.197 0.000 1.066 31 V HN -0.248 nan 8.190 nan 0.000 0.452 32 D N 0.544 120.853 120.400 -0.152 0.000 2.338 32 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 32 D C 0.246 176.423 176.300 -0.206 0.000 0.997 32 D CA 1.088 54.995 54.000 -0.154 0.000 0.880 32 D CB 1.171 41.891 40.800 -0.135 0.000 0.980 32 D HN 0.438 nan 8.370 nan 0.000 0.509 33 V N 1.626 121.410 119.914 -0.217 0.000 2.686 33 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 33 V C -0.431 175.529 176.094 -0.223 0.000 1.065 33 V CA -0.776 61.373 62.300 -0.251 0.000 0.894 33 V CB 2.777 34.473 31.823 -0.213 0.000 1.004 33 V HN -0.113 nan 8.190 nan 0.000 0.424 34 I N 3.244 123.674 120.570 -0.233 0.000 2.433 34 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 34 I C -0.242 175.807 176.117 -0.113 0.000 1.001 34 I CA -0.331 60.855 61.300 -0.192 0.000 1.119 34 I CB 1.983 39.828 38.000 -0.258 0.000 1.289 34 I HN 0.737 nan 8.210 nan 0.000 0.438 35 E N 5.513 125.677 120.200 -0.061 0.000 2.191 35 E HA 0.623 4.973 4.350 -0.000 0.000 0.263 35 E C -0.989 175.618 176.600 0.012 0.000 0.881 35 E CA -0.881 55.513 56.400 -0.010 0.000 0.757 35 E CB 1.706 31.416 29.700 0.017 0.000 1.147 35 E HN 0.726 nan 8.360 nan 0.000 0.414 36 A N 3.990 126.823 122.820 0.021 0.000 2.376 36 A HA 0.479 4.798 4.320 -0.000 0.000 0.298 36 A C 0.526 178.134 177.584 0.040 0.000 1.271 36 A CA 0.177 52.236 52.037 0.036 0.000 0.926 36 A CB 0.249 19.267 19.000 0.030 0.000 1.141 36 A HN 0.664 nan 8.150 nan 0.000 0.539 37 G N 1.600 110.428 108.800 0.047 0.000 2.569 37 G HA2 0.365 4.325 3.960 -0.000 0.000 0.249 37 G HA3 0.365 4.325 3.960 -0.000 0.000 0.249 37 G C 0.897 175.815 174.900 0.030 0.000 1.216 37 G CA 0.339 45.464 45.100 0.040 0.000 0.845 37 G HN 0.608 nan 8.290 nan 0.000 0.568 38 T N 0.833 115.400 114.554 0.022 0.000 2.720 38 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 38 T C 2.601 177.301 174.700 0.001 0.000 1.037 38 T CA 1.314 63.416 62.100 0.004 0.000 1.144 38 T CB -0.234 68.624 68.868 -0.017 0.000 0.864 38 T HN 0.177 nan 8.240 nan 0.000 0.444 39 V N 0.667 120.582 119.914 0.001 0.000 2.332 39 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 39 V C 2.814 178.917 176.094 0.015 0.000 1.055 39 V CA 1.539 63.840 62.300 0.000 0.000 1.038 39 V CB -0.775 31.046 31.823 -0.005 0.000 0.651 39 V HN 0.672 nan 8.190 nan 0.000 0.450 40 C N -0.561 118.757 119.300 0.030 0.000 2.476 40 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 40 C C 2.612 177.621 174.990 0.031 0.000 1.274 40 C CA 0.760 59.806 59.018 0.047 0.000 1.713 40 C CB -1.012 26.775 27.740 0.078 0.000 2.039 40 C HN 0.560 nan 8.230 nan 0.000 0.484 41 L N 0.508 121.746 121.223 0.024 0.000 2.042 41 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 41 L C 2.483 179.358 176.870 0.009 0.000 1.076 41 L CA 1.464 56.313 54.840 0.016 0.000 0.749 41 L CB -0.622 41.446 42.059 0.014 0.000 0.893 41 L HN 0.389 nan 8.230 nan 0.000 0.432 42 L N -0.945 120.280 121.223 0.004 0.000 2.191 42 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 42 L C 2.738 179.609 176.870 0.002 0.000 1.103 42 L CA 0.779 55.618 54.840 -0.001 0.000 0.769 42 L CB -0.418 41.636 42.059 -0.009 0.000 0.908 42 L HN 0.356 nan 8.230 nan 0.000 0.438 43 Q N -0.572 119.233 119.800 0.009 0.000 2.123 43 Q HA -0.061 4.279 4.340 -0.000 0.000 0.196 43 Q C 2.154 178.160 176.000 0.011 0.000 0.958 43 Q CA 1.815 57.625 55.803 0.011 0.000 0.841 43 Q CB 0.176 28.925 28.738 0.019 0.000 0.915 43 Q HN 0.563 nan 8.270 nan 0.000 0.455 44 V N -4.558 115.363 119.914 0.013 0.000 3.604 44 V HA 0.513 4.633 4.120 -0.000 0.000 0.277 44 V C 0.824 176.922 176.094 0.008 0.000 1.399 44 V CA 0.695 63.002 62.300 0.011 0.000 1.034 44 V CB 0.280 32.111 31.823 0.014 0.000 0.824 44 V HN 0.312 nan 8.190 nan 0.000 0.439 45 G N 1.596 110.400 108.800 0.008 0.000 2.725 45 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 45 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 45 G C 0.575 175.480 174.900 0.008 0.000 1.357 45 G CA 0.546 45.649 45.100 0.006 0.000 0.866 45 G HN 1.583 nan 8.290 nan 0.000 0.548 46 S N -0.908 114.796 115.700 0.006 0.000 2.558 46 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 46 S C 1.638 176.242 174.600 0.007 0.000 0.975 46 S CA 1.310 59.514 58.200 0.007 0.000 0.912 46 S CB 0.428 63.632 63.200 0.007 0.000 0.776 46 S HN 0.877 nan 8.310 nan 0.000 0.526 47 E N 0.944 121.146 120.200 0.004 0.000 2.160 47 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 47 E C 1.869 178.472 176.600 0.004 0.000 0.991 47 E CA 1.050 57.451 56.400 0.002 0.000 0.810 47 E CB -0.264 29.436 29.700 -0.000 0.000 0.742 47 E HN 0.506 nan 8.360 nan 0.000 0.466 48 L N 0.399 121.627 121.223 0.008 0.000 2.043 48 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 48 L C 2.165 179.045 176.870 0.016 0.000 1.075 48 L CA 1.514 56.361 54.840 0.012 0.000 0.752 48 L CB -0.539 41.530 42.059 0.017 0.000 0.891 48 L HN 0.051 nan 8.230 nan 0.000 0.432 49 V N -0.286 119.636 119.914 0.014 0.000 2.332 49 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 49 V C 2.601 178.703 176.094 0.012 0.000 1.055 49 V CA 2.104 64.412 62.300 0.014 0.000 1.038 49 V CB -0.712 31.117 31.823 0.010 0.000 0.651 49 V HN 0.614 nan 8.190 nan 0.000 0.450 50 E N -0.108 120.096 120.200 0.007 0.000 2.106 50 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 50 E C 2.181 178.780 176.600 -0.001 0.000 0.984 50 E CA 1.403 57.803 56.400 0.001 0.000 0.806 50 E CB 0.008 29.707 29.700 -0.003 0.000 0.750 50 E HN 0.426 nan 8.360 nan 0.000 0.458 51 V N 1.188 121.102 119.914 0.001 0.000 2.343 51 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 51 V C 2.384 178.483 176.094 0.009 0.000 1.051 51 V CA 1.491 63.788 62.300 -0.006 0.000 1.036 51 V CB -0.418 31.402 31.823 -0.005 0.000 0.654 51 V HN 0.343 nan 8.190 nan 0.000 0.451 52 L N -0.326 120.925 121.223 0.047 0.000 2.083 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 52 L C 2.735 179.682 176.870 0.128 0.000 1.083 52 L CA 1.536 56.453 54.840 0.128 0.000 0.752 52 L CB -0.596 41.532 42.059 0.115 0.000 0.899 52 L HN 0.268 nan 8.230 nan 0.000 0.433 53 R N 0.062 120.594 120.500 0.054 0.000 2.096 53 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 53 R C 2.472 178.772 176.300 0.000 0.000 1.127 53 R CA 1.949 58.069 56.100 0.033 0.000 0.968 53 R CB -0.818 29.486 30.300 0.007 0.000 0.861 53 R HN 0.201 nan 8.270 nan 0.000 0.440 54 S N -0.426 115.257 115.700 -0.029 0.000 2.368 54 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 54 S C 1.843 176.353 174.600 -0.150 0.000 1.029 54 S CA 1.240 59.398 58.200 -0.069 0.000 0.988 54 S CB -0.219 62.943 63.200 -0.063 0.000 0.838 54 S HN 0.405 nan 8.310 nan 0.000 0.462 55 L N -0.590 120.496 121.223 -0.227 0.000 2.141 55 L HA 0.077 4.417 4.340 -0.000 0.000 0.209 55 L C -0.002 176.352 176.870 -0.859 0.000 1.094 55 L CA 0.806 55.303 54.840 -0.573 0.000 0.763 55 L CB -0.132 41.498 42.059 -0.714 0.000 0.908 55 L HN 0.291 nan 8.230 nan 0.000 0.437 56 F N -1.044 118.881 119.950 -0.042 0.000 2.622 56 F HA 0.309 4.836 4.527 -0.000 0.000 0.338 56 F C -1.663 174.105 175.800 -0.053 0.000 1.334 56 F CA -2.116 55.855 58.000 -0.049 0.000 1.179 56 F CB 0.247 39.212 39.000 -0.058 0.000 1.471 56 F HN -0.198 nan 8.300 nan 0.000 0.576 57 P HA -0.124 nan 4.420 nan 0.000 0.219 57 P C 0.332 177.643 177.300 0.019 0.000 1.146 57 P CA 1.524 64.635 63.100 0.017 0.000 0.808 57 P CB 0.453 32.149 31.700 -0.008 0.000 0.779 58 D N -1.468 118.953 120.400 0.035 0.000 2.501 58 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 58 D C 0.336 176.627 176.300 -0.015 0.000 1.202 58 D CA -0.016 53.988 54.000 0.006 0.000 0.829 58 D CB 0.522 41.328 40.800 0.009 0.000 1.023 58 D HN 0.068 nan 8.370 nan 0.000 0.499 59 K N 0.539 120.931 120.400 -0.013 0.000 2.098 59 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 59 K C -0.098 176.402 176.600 -0.166 0.000 0.973 59 K CA -0.552 55.680 56.287 -0.092 0.000 0.898 59 K CB 1.429 33.861 32.500 -0.114 0.000 1.057 59 K HN -0.126 nan 8.250 nan 0.000 0.447 60 I N 4.024 124.430 120.570 -0.273 0.000 2.556 60 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 60 I C -0.023 175.849 176.117 -0.409 0.000 1.114 60 I CA 0.159 61.183 61.300 -0.459 0.000 1.418 60 I CB 0.352 37.893 38.000 -0.765 0.000 1.394 60 I HN 0.327 nan 8.210 nan 0.000 0.552 61 I N 6.752 127.105 120.570 -0.361 0.000 2.433 61 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 61 I C -0.646 175.361 176.117 -0.185 0.000 1.001 61 I CA -0.810 60.361 61.300 -0.216 0.000 1.119 61 I CB 1.991 39.926 38.000 -0.109 0.000 1.289 61 I HN 0.164 nan 8.210 nan 0.000 0.438 62 V N 5.264 125.127 119.914 -0.084 0.000 2.398 62 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 62 V C 0.334 176.454 176.094 0.044 0.000 1.026 62 V CA -0.636 61.692 62.300 0.046 0.000 0.868 62 V CB 1.571 33.471 31.823 0.127 0.000 0.982 62 V HN 0.820 nan 8.190 nan 0.000 0.443 63 A N 2.903 125.761 122.820 0.063 0.000 2.294 63 A HA 0.470 4.790 4.320 -0.000 0.000 0.316 63 A C 0.034 177.651 177.584 0.054 0.000 1.359 63 A CA -0.322 51.743 52.037 0.047 0.000 0.956 63 A CB 0.061 19.083 19.000 0.038 0.000 1.155 63 A HN 0.823 nan 8.150 nan 0.000 0.544 64 D N 3.245 123.673 120.400 0.047 0.000 2.619 64 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 64 D C 1.465 177.778 176.300 0.023 0.000 1.133 64 D CA 0.613 54.640 54.000 0.045 0.000 1.017 64 D CB 0.181 41.013 40.800 0.054 0.000 1.077 64 D HN 0.487 nan 8.370 nan 0.000 0.503 65 T N -0.974 113.588 114.554 0.014 0.000 3.067 65 T HA -0.012 4.337 4.350 -0.000 0.000 0.257 65 T C 1.032 175.718 174.700 -0.023 0.000 1.105 65 T CA -0.221 61.877 62.100 -0.004 0.000 1.104 65 T CB -0.305 68.562 68.868 -0.002 0.000 0.925 65 T HN 0.380 nan 8.240 nan 0.000 0.498 66 K N 0.283 120.667 120.400 -0.027 0.000 3.071 66 K HA -0.178 4.141 4.320 -0.000 0.000 0.262 66 K C 0.281 176.844 176.600 -0.061 0.000 0.977 66 K CA 0.200 56.454 56.287 -0.055 0.000 0.721 66 K CB -2.644 29.803 32.500 -0.088 0.000 1.293 66 K HN 0.681 nan 8.250 nan 0.000 0.475 67 C N 0.026 119.298 119.300 -0.046 0.000 2.590 67 C HA 0.215 4.675 4.460 -0.000 0.000 0.411 67 C C 1.800 176.763 174.990 -0.046 0.000 1.420 67 C CA 0.584 59.578 59.018 -0.039 0.000 1.643 67 C CB -0.171 27.552 27.740 -0.028 0.000 2.528 67 C HN 0.591 nan 8.230 nan 0.000 0.606 68 A N 3.521 126.319 122.820 -0.037 0.000 2.167 68 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 68 A C 0.414 177.989 177.584 -0.015 0.000 1.198 68 A CA 0.587 52.606 52.037 -0.030 0.000 0.863 68 A CB 0.036 19.018 19.000 -0.031 0.000 0.904 68 A HN 0.886 nan 8.150 nan 0.000 0.484 69 D N -3.621 116.772 120.400 -0.013 0.000 2.671 69 D HA 0.453 5.093 4.640 -0.000 0.000 0.273 69 D C -0.295 176.002 176.300 -0.005 0.000 1.264 69 D CA 0.493 54.489 54.000 -0.005 0.000 0.788 69 D CB 1.329 42.127 40.800 -0.004 0.000 1.324 69 D HN 0.913 nan 8.370 nan 0.000 0.424 70 A N 0.412 123.231 122.820 -0.001 0.000 2.687 70 A HA -0.089 4.230 4.320 -0.000 0.000 0.299 70 A C 1.490 179.074 177.584 -0.000 0.000 1.497 70 A CA 1.932 53.970 52.037 0.000 0.000 0.751 70 A CB -2.117 16.882 19.000 -0.001 0.000 1.048 70 A HN 0.809 nan 8.150 nan 0.000 0.464 71 G N -0.044 108.757 108.800 0.000 0.000 2.440 71 G HA2 0.049 4.009 3.960 -0.000 0.000 0.218 71 G HA3 0.049 4.009 3.960 -0.000 0.000 0.218 71 G C 1.652 176.553 174.900 0.003 0.000 1.154 71 G CA 1.399 46.499 45.100 -0.001 0.000 0.767 71 G HN 1.647 nan 8.290 nan 0.000 0.552 72 G N 0.068 108.872 108.800 0.005 0.000 2.418 72 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.217 72 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.217 72 G C 1.843 176.747 174.900 0.007 0.000 1.158 72 G CA 1.737 46.842 45.100 0.007 0.000 0.771 72 G HN 0.389 nan 8.290 nan 0.000 0.545 73 T N 0.732 115.289 114.554 0.005 0.000 2.770 73 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 73 T C 2.584 177.287 174.700 0.004 0.000 1.039 73 T CA 1.217 63.320 62.100 0.004 0.000 1.142 73 T CB -0.237 68.633 68.868 0.003 0.000 0.868 73 T HN 0.057 nan 8.240 nan 0.000 0.435 74 V N 1.753 121.669 119.914 0.003 0.000 2.358 74 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 74 V C 2.882 178.980 176.094 0.008 0.000 1.047 74 V CA 1.572 63.874 62.300 0.003 0.000 1.035 74 V CB -1.224 30.598 31.823 -0.001 0.000 0.658 74 V HN 0.507 nan 8.190 nan 0.000 0.452 75 A N -0.013 122.812 122.820 0.009 0.000 1.877 75 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 75 A C 2.358 179.952 177.584 0.017 0.000 1.186 75 A CA 2.229 54.275 52.037 0.016 0.000 0.620 75 A CB -0.531 18.478 19.000 0.016 0.000 0.822 75 A HN 0.499 nan 8.150 nan 0.000 0.443 76 K N -0.472 119.936 120.400 0.013 0.000 2.032 76 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 76 K C 1.737 178.344 176.600 0.011 0.000 1.048 76 K CA 1.740 58.034 56.287 0.012 0.000 0.927 76 K CB -0.259 32.246 32.500 0.009 0.000 0.712 76 K HN 0.421 nan 8.250 nan 0.000 0.441 77 N N 1.189 119.895 118.700 0.009 0.000 2.149 77 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 77 N C 1.352 176.868 175.510 0.009 0.000 1.019 77 N CA 1.205 54.260 53.050 0.007 0.000 0.857 77 N CB -0.379 38.111 38.487 0.006 0.000 0.997 77 N HN 0.340 nan 8.380 nan 0.000 0.426 78 N N 0.286 118.994 118.700 0.013 0.000 2.395 78 N HA 0.077 4.817 4.740 -0.000 0.000 0.175 78 N C 1.519 177.038 175.510 0.016 0.000 1.029 78 N CA 0.545 53.604 53.050 0.015 0.000 0.897 78 N CB 0.110 38.609 38.487 0.020 0.000 0.991 78 N HN 0.176 nan 8.380 nan 0.000 0.441 79 A N 1.348 124.180 122.820 0.019 0.000 1.930 79 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 79 A C 2.394 179.986 177.584 0.012 0.000 1.175 79 A CA 1.436 53.485 52.037 0.019 0.000 0.627 79 A CB -0.748 18.266 19.000 0.024 0.000 0.815 79 A HN 0.191 nan 8.150 nan 0.000 0.443 80 V N -2.970 116.950 119.914 0.010 0.000 2.759 80 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 80 V C 1.973 178.069 176.094 0.004 0.000 1.080 80 V CA 1.679 63.983 62.300 0.006 0.000 1.101 80 V CB -0.889 30.937 31.823 0.005 0.000 0.698 80 V HN 0.407 nan 8.190 nan 0.000 0.477 81 R N 1.175 121.678 120.500 0.004 0.000 2.276 81 R HA 0.229 4.569 4.340 -0.000 0.000 0.203 81 R C 1.828 178.128 176.300 0.001 0.000 1.017 81 R CA 0.907 57.008 56.100 0.003 0.000 1.010 81 R CB -0.107 30.196 30.300 0.005 0.000 0.900 81 R HN 0.873 nan 8.270 nan 0.000 0.469 82 G N -0.446 108.355 108.800 0.001 0.000 2.175 82 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.182 82 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.182 82 G C 0.213 175.105 174.900 -0.013 0.000 1.003 82 G CA -0.057 45.040 45.100 -0.005 0.000 0.666 82 G HN 0.521 nan 8.290 nan 0.000 0.506 83 A N 0.180 122.997 122.820 -0.004 0.000 2.483 83 A HA 0.525 4.845 4.320 -0.000 0.000 0.238 83 A C 1.160 178.737 177.584 -0.012 0.000 1.070 83 A CA 1.058 53.090 52.037 -0.009 0.000 0.770 83 A CB 0.339 19.352 19.000 0.020 0.000 1.008 83 A HN 0.194 nan 8.150 nan 0.000 0.497 84 D N 0.342 120.702 120.400 -0.068 0.000 2.269 84 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 84 D C -0.252 176.157 176.300 0.180 0.000 0.962 84 D CA 1.028 54.988 54.000 -0.067 0.000 0.884 84 D CB 0.086 40.666 40.800 -0.366 0.000 1.023 84 D HN 0.645 nan 8.370 nan 0.000 0.484 85 W N 0.908 122.215 121.300 0.011 0.000 2.666 85 W HA 0.574 5.234 4.660 -0.000 0.000 0.334 85 W C -0.078 176.442 176.519 0.000 0.000 1.051 85 W CA -1.085 56.265 57.345 0.009 0.000 1.224 85 W CB 0.744 30.217 29.460 0.021 0.000 1.405 85 W HN -0.287 nan 8.180 nan 0.000 0.513 86 M N 2.589 122.319 119.600 0.217 0.000 2.464 86 M HA 0.396 4.876 4.480 -0.000 0.000 0.308 86 M C -0.007 176.328 176.300 0.058 0.000 1.127 86 M CA -0.340 55.026 55.300 0.111 0.000 0.913 86 M CB 2.085 34.725 32.600 0.065 0.000 1.689 86 M HN 0.479 nan 8.290 nan 0.000 0.445 87 T N 0.714 115.291 114.554 0.037 0.000 2.889 87 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 87 T C -0.459 174.215 174.700 -0.044 0.000 0.995 87 T CA -0.619 61.475 62.100 -0.011 0.000 1.092 87 T CB 0.511 69.384 68.868 0.008 0.000 0.954 87 T HN 0.718 nan 8.240 nan 0.000 0.506 88 C N 3.592 122.834 119.300 -0.097 0.000 2.417 88 C HA 0.606 5.065 4.460 -0.000 0.000 0.324 88 C C 0.541 175.440 174.990 -0.152 0.000 1.240 88 C CA -0.997 57.951 59.018 -0.116 0.000 1.632 88 C CB 0.356 28.010 27.740 -0.143 0.000 2.241 88 C HN 1.029 nan 8.230 nan 0.000 0.499 89 I N 3.373 123.874 120.570 -0.116 0.000 2.754 89 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 89 I C 1.630 177.658 176.117 -0.149 0.000 1.166 89 I CA -0.082 61.153 61.300 -0.108 0.000 1.417 89 I CB 0.842 38.785 38.000 -0.094 0.000 1.382 89 I HN 0.954 nan 8.210 nan 0.000 0.588 90 C N 2.725 121.938 119.300 -0.145 0.000 2.437 90 C HA -0.020 4.440 4.460 -0.000 0.000 0.283 90 C C 2.350 177.383 174.990 0.071 0.000 1.424 90 C CA 0.611 59.530 59.018 -0.166 0.000 1.782 90 C CB -1.948 25.745 27.740 -0.080 0.000 1.833 90 C HN 0.838 nan 8.230 nan 0.000 0.532 91 S N 1.653 117.387 115.700 0.057 0.000 2.423 91 S HA 0.179 4.649 4.470 -0.000 0.000 0.231 91 S C 1.402 176.039 174.600 0.062 0.000 1.014 91 S CA 0.824 59.070 58.200 0.077 0.000 0.965 91 S CB -0.526 62.697 63.200 0.037 0.000 0.785 91 S HN 0.948 nan 8.310 nan 0.000 0.495 92 A N 2.761 125.591 122.820 0.018 0.000 2.540 92 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 92 A C 0.975 178.599 177.584 0.067 0.000 1.061 92 A CA -0.055 51.992 52.037 0.016 0.000 0.758 92 A CB -0.177 18.806 19.000 -0.030 0.000 0.991 92 A HN 0.453 nan 8.150 nan 0.000 0.502 93 T N 0.426 115.019 114.554 0.065 0.000 2.766 93 T HA 0.294 4.644 4.350 -0.000 0.000 0.295 93 T C 1.378 176.140 174.700 0.102 0.000 1.024 93 T CA -0.514 61.641 62.100 0.091 0.000 1.018 93 T CB 0.284 69.191 68.868 0.065 0.000 1.002 93 T HN 0.351 nan 8.240 nan 0.000 0.532 94 I N 1.515 122.161 120.570 0.126 0.000 2.163 94 I HA -0.028 4.142 4.170 -0.000 0.000 0.243 94 I C -0.512 175.652 176.117 0.078 0.000 1.085 94 I CA 0.808 62.185 61.300 0.128 0.000 1.347 94 I CB -2.634 35.441 38.000 0.125 0.000 1.044 94 I HN 0.556 nan 8.210 nan 0.000 0.408 95 P HA -0.112 nan 4.420 nan 0.000 0.215 95 P C 1.830 179.149 177.300 0.032 0.000 1.153 95 P CA 1.658 64.782 63.100 0.040 0.000 0.853 95 P CB -0.147 31.573 31.700 0.034 0.000 0.788 96 T N -0.878 113.695 114.554 0.031 0.000 2.708 96 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 96 T C 1.794 176.501 174.700 0.011 0.000 1.037 96 T CA 1.446 63.557 62.100 0.018 0.000 1.146 96 T CB -0.731 68.146 68.868 0.014 0.000 0.865 96 T HN 0.088 nan 8.240 nan 0.000 0.435 97 M N 0.508 120.118 119.600 0.016 0.000 2.117 97 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 97 M C 2.383 178.690 176.300 0.013 0.000 1.065 97 M CA 1.579 56.880 55.300 0.001 0.000 1.114 97 M CB -0.355 32.245 32.600 0.001 0.000 1.361 97 M HN 0.124 nan 8.290 nan 0.000 0.408 98 K N 0.352 120.769 120.400 0.029 0.000 2.057 98 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 98 K C 2.109 178.719 176.600 0.017 0.000 1.049 98 K CA 1.447 57.749 56.287 0.025 0.000 0.931 98 K CB -0.236 32.282 32.500 0.031 0.000 0.714 98 K HN 0.292 nan 8.250 nan 0.000 0.440 99 A N 1.388 124.217 122.820 0.016 0.000 1.933 99 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 99 A C 2.319 179.909 177.584 0.010 0.000 1.175 99 A CA 1.818 53.862 52.037 0.012 0.000 0.628 99 A CB -0.543 18.464 19.000 0.012 0.000 0.814 99 A HN 0.343 nan 8.150 nan 0.000 0.444 100 A N -0.258 122.565 122.820 0.006 0.000 1.873 100 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 100 A C 2.240 179.829 177.584 0.008 0.000 1.186 100 A CA 1.641 53.681 52.037 0.005 0.000 0.616 100 A CB -0.494 18.503 19.000 -0.005 0.000 0.823 100 A HN 0.551 nan 8.150 nan 0.000 0.442 101 R N 0.049 120.553 120.500 0.006 0.000 2.083 101 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 101 R C 2.085 178.393 176.300 0.013 0.000 1.137 101 R CA 1.938 58.043 56.100 0.008 0.000 0.951 101 R CB -0.263 30.038 30.300 0.002 0.000 0.851 101 R HN 0.507 nan 8.270 nan 0.000 0.434 102 K N -0.213 120.194 120.400 0.012 0.000 2.057 102 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 102 K C 2.092 178.700 176.600 0.015 0.000 1.049 102 K CA 1.446 57.741 56.287 0.013 0.000 0.931 102 K CB -0.135 32.372 32.500 0.012 0.000 0.714 102 K HN 0.256 nan 8.250 nan 0.000 0.440 103 A N 1.328 124.156 122.820 0.015 0.000 1.898 103 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 103 A C 2.100 179.696 177.584 0.020 0.000 1.181 103 A CA 1.016 53.062 52.037 0.015 0.000 0.620 103 A CB -0.402 18.606 19.000 0.013 0.000 0.819 103 A HN 0.296 nan 8.150 nan 0.000 0.442 104 I N -0.615 119.971 120.570 0.026 0.000 2.353 104 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 104 I C 2.241 178.382 176.117 0.039 0.000 1.119 104 I CA 1.276 62.598 61.300 0.037 0.000 1.417 104 I CB -0.109 37.922 38.000 0.052 0.000 1.078 104 I HN 0.415 nan 8.210 nan 0.000 0.421 105 E N 0.183 120.403 120.200 0.033 0.000 2.150 105 E HA -0.284 4.065 4.350 -0.000 0.000 0.193 105 E C 1.566 178.181 176.600 0.024 0.000 0.985 105 E CA 1.476 57.894 56.400 0.030 0.000 0.814 105 E CB -0.072 29.642 29.700 0.023 0.000 0.752 105 E HN 0.505 nan 8.360 nan 0.000 0.466 106 D N 0.333 120.744 120.400 0.020 0.000 2.117 106 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 106 D C 1.667 177.977 176.300 0.016 0.000 0.987 106 D CA 0.901 54.910 54.000 0.016 0.000 0.829 106 D CB 0.160 40.968 40.800 0.013 0.000 0.961 106 D HN 0.026 nan 8.370 nan 0.000 0.460 107 I N -0.050 120.530 120.570 0.018 0.000 2.703 107 I HA 0.006 4.176 4.170 -0.000 0.000 0.259 107 I C 0.800 176.928 176.117 0.018 0.000 1.151 107 I CA 0.624 61.933 61.300 0.016 0.000 1.470 107 I CB -0.659 37.350 38.000 0.016 0.000 1.112 107 I HN 0.057 nan 8.210 nan 0.000 0.437 108 N N 1.522 120.237 118.700 0.026 0.000 2.791 108 N HA 0.188 4.928 4.740 -0.000 0.000 0.265 108 N C -1.971 173.561 175.510 0.037 0.000 1.580 108 N CA -1.828 51.240 53.050 0.030 0.000 0.809 108 N CB 1.071 39.580 38.487 0.037 0.000 1.178 108 N HN -0.069 nan 8.380 nan 0.000 0.499 109 P HA -0.048 nan 4.420 nan 0.000 0.218 109 P C 0.420 177.742 177.300 0.037 0.000 1.149 109 P CA 1.083 64.201 63.100 0.030 0.000 0.817 109 P CB 0.642 32.355 31.700 0.021 0.000 0.785 110 D N -0.016 120.406 120.400 0.037 0.000 2.123 110 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 110 D C 1.667 178.007 176.300 0.067 0.000 0.976 110 D CA 1.251 55.276 54.000 0.042 0.000 0.831 110 D CB -0.083 40.736 40.800 0.032 0.000 0.974 110 D HN 0.306 nan 8.370 nan 0.000 0.469 111 K N -0.375 120.073 120.400 0.080 0.000 2.491 111 K HA 0.207 4.527 4.320 -0.000 0.000 0.211 111 K C 0.902 177.627 176.600 0.208 0.000 1.210 111 K CA -0.101 56.268 56.287 0.136 0.000 1.003 111 K CB 1.656 34.201 32.500 0.074 0.000 1.009 111 K HN -0.066 nan 8.250 nan 0.000 0.577 112 G N 2.229 111.115 108.800 0.143 0.000 2.254 112 G HA2 0.035 3.995 3.960 -0.000 0.000 0.253 112 G HA3 0.035 3.995 3.960 -0.000 0.000 0.253 112 G C -0.493 174.501 174.900 0.158 0.000 1.246 112 G CA 0.411 45.603 45.100 0.155 0.000 0.946 112 G HN 0.123 nan 8.290 nan 0.000 0.474 113 E N 0.952 121.276 120.200 0.207 0.000 2.412 113 E HA 0.274 4.624 4.350 -0.000 0.000 0.279 113 E C -0.862 175.752 176.600 0.025 0.000 0.984 113 E CA -0.947 55.488 56.400 0.058 0.000 0.788 113 E CB 1.961 31.599 29.700 -0.103 0.000 1.277 113 E HN 0.202 nan 8.360 nan 0.000 0.455 114 I N 1.748 122.285 120.570 -0.054 0.000 2.437 114 I HA 0.268 4.437 4.170 -0.000 0.000 0.298 114 I C -0.113 175.916 176.117 -0.147 0.000 0.984 114 I CA -0.439 60.819 61.300 -0.069 0.000 1.214 114 I CB 1.298 39.261 38.000 -0.060 0.000 1.365 114 I HN 0.458 nan 8.210 nan 0.000 0.469 115 Q N 3.944 123.661 119.800 -0.139 0.000 2.353 115 Q HA 0.542 4.881 4.340 -0.000 0.000 0.268 115 Q C -1.100 174.777 176.000 -0.205 0.000 1.045 115 Q CA -0.822 54.875 55.803 -0.178 0.000 0.811 115 Q CB 3.121 31.771 28.738 -0.147 0.000 1.305 115 Q HN 0.352 nan 8.270 nan 0.000 0.447 116 V N 2.570 122.304 119.914 -0.300 0.000 2.385 116 V HA 0.118 4.237 4.120 -0.000 0.000 0.269 116 V C 0.156 176.023 176.094 -0.378 0.000 1.043 116 V CA -0.525 61.481 62.300 -0.490 0.000 0.906 116 V CB 1.041 32.274 31.823 -0.984 0.000 0.995 116 V HN 0.652 nan 8.190 nan 0.000 0.467 117 E N 4.983 125.040 120.200 -0.238 0.000 2.180 117 E HA 0.287 4.636 4.350 -0.000 0.000 0.283 117 E C -0.642 175.908 176.600 -0.082 0.000 1.061 117 E CA -0.162 56.211 56.400 -0.046 0.000 0.861 117 E CB 1.391 31.170 29.700 0.132 0.000 1.056 117 E HN 0.526 nan 8.360 nan 0.000 0.407 118 L N 5.120 126.224 121.223 -0.199 0.000 2.268 118 L HA 0.294 4.633 4.340 -0.000 0.000 0.289 118 L C -0.579 176.092 176.870 -0.332 0.000 1.064 118 L CA -0.298 54.316 54.840 -0.377 0.000 0.824 118 L CB -0.049 41.625 42.059 -0.641 0.000 1.202 118 L HN 0.411 nan 8.230 nan 0.000 0.433 119 Y N 1.427 121.704 120.300 -0.039 0.000 2.477 119 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 119 Y C 0.867 176.846 175.900 0.131 0.000 0.981 119 Y CA -0.029 58.069 58.100 -0.004 0.000 1.033 119 Y CB 2.253 40.663 38.460 -0.084 0.000 1.245 119 Y HN 0.735 nan 8.280 nan 0.000 0.455 120 G N 1.925 110.851 108.800 0.209 0.000 2.562 120 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.250 120 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.250 120 G C -0.669 174.297 174.900 0.110 0.000 1.269 120 G CA -0.112 45.072 45.100 0.139 0.000 0.919 120 G HN 0.617 nan 8.290 nan 0.000 0.574 121 D N 1.914 122.343 120.400 0.049 0.000 2.994 121 D HA 0.199 4.839 4.640 -0.000 0.000 0.240 121 D C 1.096 177.367 176.300 -0.049 0.000 1.195 121 D CA 0.083 54.039 54.000 -0.073 0.000 0.957 121 D CB -0.585 40.182 40.800 -0.055 0.000 1.105 121 D HN 0.522 nan 8.370 nan 0.000 0.477 122 W N 1.438 122.737 121.300 -0.002 0.000 2.184 122 W HA 0.346 5.006 4.660 -0.000 0.000 0.338 122 W C 0.095 176.547 176.519 -0.112 0.000 1.257 122 W CA -0.586 56.768 57.345 0.014 0.000 1.243 122 W CB -0.138 29.411 29.460 0.148 0.000 1.122 122 W HN -0.055 nan 8.180 nan 0.000 0.585 123 T N -0.985 113.584 114.554 0.025 0.000 2.942 123 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 123 T C 0.340 174.997 174.700 -0.072 0.000 1.044 123 T CA -0.591 61.381 62.100 -0.214 0.000 1.023 123 T CB 1.413 70.222 68.868 -0.099 0.000 1.123 123 T HN 0.379 nan 8.240 nan 0.000 0.512 124 Y N 0.337 120.658 120.300 0.035 0.000 2.352 124 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 124 Y C 2.250 178.135 175.900 -0.025 0.000 1.136 124 Y CA 0.916 59.065 58.100 0.081 0.000 1.227 124 Y CB -0.499 38.002 38.460 0.069 0.000 0.991 124 Y HN 0.640 nan 8.280 nan 0.000 0.545 125 D N -0.125 120.318 120.400 0.072 0.000 2.117 125 D HA -0.162 4.477 4.640 -0.000 0.000 0.198 125 D C 1.909 178.132 176.300 -0.129 0.000 0.982 125 D CA 1.198 55.193 54.000 -0.009 0.000 0.828 125 D CB -0.286 40.512 40.800 -0.003 0.000 0.967 125 D HN 0.470 nan 8.370 nan 0.000 0.464 126 Q N 0.611 120.283 119.800 -0.214 0.000 2.050 126 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 126 Q C 2.299 177.614 176.000 -1.140 0.000 0.980 126 Q CA 1.418 56.927 55.803 -0.490 0.000 0.840 126 Q CB -0.162 28.385 28.738 -0.317 0.000 0.898 126 Q HN 0.204 nan 8.270 nan 0.000 0.424 127 A N 0.841 123.052 122.820 -1.015 0.000 1.940 127 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 127 A C 2.043 179.546 177.584 -0.135 0.000 1.176 127 A CA 1.842 53.380 52.037 -0.832 0.000 0.631 127 A CB -0.545 18.399 19.000 -0.094 0.000 0.814 127 A HN 0.281 nan 8.150 nan 0.000 0.446 128 Q N -0.194 119.555 119.800 -0.085 0.000 2.167 128 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 128 Q C 2.076 178.044 176.000 -0.054 0.000 0.970 128 Q CA 1.961 57.757 55.803 -0.012 0.000 0.855 128 Q CB -0.388 28.352 28.738 0.003 0.000 0.911 128 Q HN 0.769 nan 8.270 nan 0.000 0.438 129 Q N -1.263 118.450 119.800 -0.145 0.000 2.124 129 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 129 Q C 1.585 177.629 176.000 0.073 0.000 0.977 129 Q CA 1.357 57.121 55.803 -0.065 0.000 0.850 129 Q CB -0.206 28.481 28.738 -0.086 0.000 0.901 129 Q HN 0.519 nan 8.270 nan 0.000 0.429 130 W N 0.804 122.171 121.300 0.112 0.000 2.355 130 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 130 W C 1.945 178.474 176.519 0.016 0.000 1.206 130 W CA 0.530 57.935 57.345 0.099 0.000 1.284 130 W CB -1.101 28.479 29.460 0.200 0.000 1.145 130 W HN 0.174 nan 8.180 nan 0.000 0.502 131 L N 0.231 121.538 121.223 0.141 0.000 2.042 131 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 131 L C 2.114 178.961 176.870 -0.040 0.000 1.076 131 L CA 1.541 56.325 54.840 -0.093 0.000 0.749 131 L CB -0.922 40.998 42.059 -0.231 0.000 0.893 131 L HN -0.129 nan 8.230 nan 0.000 0.432 132 D N 0.164 120.562 120.400 -0.002 0.000 2.218 132 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 132 D C 1.980 178.291 176.300 0.017 0.000 0.976 132 D CA 1.349 55.348 54.000 -0.001 0.000 0.853 132 D CB 0.013 40.816 40.800 0.005 0.000 0.939 132 D HN 0.323 nan 8.370 nan 0.000 0.481 133 A N -0.394 122.458 122.820 0.053 0.000 2.238 133 A HA 0.424 4.743 4.320 -0.000 0.000 0.208 133 A C 1.684 179.288 177.584 0.034 0.000 1.177 133 A CA 0.905 52.977 52.037 0.059 0.000 0.804 133 A CB -0.236 18.828 19.000 0.107 0.000 0.823 133 A HN 0.226 nan 8.150 nan 0.000 0.482 134 G N -0.968 107.836 108.800 0.008 0.000 2.132 134 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 134 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 134 G C -0.024 174.855 174.900 -0.036 0.000 0.989 134 G CA 0.260 45.346 45.100 -0.024 0.000 0.676 134 G HN 0.478 nan 8.290 nan 0.000 0.522 135 I N 1.709 122.275 120.570 -0.008 0.000 2.330 135 I HA 0.481 4.650 4.170 -0.000 0.000 0.289 135 I C 0.923 177.017 176.117 -0.038 0.000 1.001 135 I CA 0.034 61.329 61.300 -0.008 0.000 1.193 135 I CB 1.916 39.941 38.000 0.041 0.000 1.345 135 I HN 0.240 nan 8.210 nan 0.000 0.461 136 S N 4.145 119.770 115.700 -0.124 0.000 2.952 136 S HA 0.344 4.813 4.470 -0.000 0.000 0.251 136 S C -0.058 174.485 174.600 -0.095 0.000 1.021 136 S CA -0.616 57.423 58.200 -0.268 0.000 1.067 136 S CB 0.121 63.118 63.200 -0.337 0.000 1.002 136 S HN 0.630 nan 8.310 nan 0.000 0.574 137 Q N 0.839 120.639 119.800 0.000 0.000 2.353 137 Q HA 0.821 5.160 4.340 -0.000 0.000 0.268 137 Q C -1.194 174.819 176.000 0.022 0.000 1.045 137 Q CA -0.683 55.081 55.803 -0.064 0.000 0.811 137 Q CB 2.334 30.861 28.738 -0.352 0.000 1.305 137 Q HN 0.510 nan 8.270 nan 0.000 0.447 138 A N 2.609 125.396 122.820 -0.055 0.000 2.449 138 A HA 0.685 5.005 4.320 -0.000 0.000 0.302 138 A C -1.234 176.252 177.584 -0.164 0.000 1.048 138 A CA -0.617 51.280 52.037 -0.234 0.000 0.708 138 A CB 1.209 19.899 19.000 -0.517 0.000 1.274 138 A HN 0.560 nan 8.150 nan 0.000 0.410 139 I N 1.884 122.353 120.570 -0.169 0.000 2.355 139 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 139 I C -0.895 175.174 176.117 -0.079 0.000 0.999 139 I CA -0.419 60.819 61.300 -0.104 0.000 1.163 139 I CB 0.581 38.533 38.000 -0.079 0.000 1.316 139 I HN 0.719 nan 8.210 nan 0.000 0.454 140 Y N 5.985 126.217 120.300 -0.113 0.000 2.331 140 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 140 Y C -0.274 175.650 175.900 0.039 0.000 0.992 140 Y CA -0.379 57.734 58.100 0.022 0.000 1.121 140 Y CB 0.832 39.373 38.460 0.135 0.000 1.184 140 Y HN 0.515 nan 8.280 nan 0.000 0.469 141 H N 3.497 122.407 119.070 -0.267 0.000 2.458 141 H HA 0.215 4.771 4.556 -0.000 0.000 0.330 141 H C -0.473 174.741 175.328 -0.189 0.000 1.111 141 H CA -0.619 55.349 56.048 -0.133 0.000 1.245 141 H CB 1.082 30.648 29.762 -0.328 0.000 1.456 141 H HN 0.632 nan 8.280 nan 0.000 0.488 142 Q N 1.767 121.492 119.800 -0.126 0.000 2.304 142 Q HA -0.010 4.330 4.340 -0.000 0.000 0.301 142 Q C -0.300 175.516 176.000 -0.306 0.000 1.063 142 Q CA 0.036 55.455 55.803 -0.639 0.000 0.947 142 Q CB 0.470 28.725 28.738 -0.806 0.000 1.201 142 Q HN 0.711 nan 8.270 nan 0.000 0.389 143 S N 2.811 118.344 115.700 -0.278 0.000 2.626 143 S HA -0.083 4.387 4.470 -0.000 0.000 0.303 143 S C 0.888 175.407 174.600 -0.136 0.000 1.256 143 S CA -0.189 57.916 58.200 -0.158 0.000 1.069 143 S CB 0.605 63.742 63.200 -0.105 0.000 0.807 143 S HN 0.603 nan 8.310 nan 0.000 0.500 144 R N 3.001 123.444 120.500 -0.095 0.000 2.096 144 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 144 R C 1.238 177.510 176.300 -0.047 0.000 1.127 144 R CA 1.698 57.761 56.100 -0.061 0.000 0.968 144 R CB -0.517 29.758 30.300 -0.042 0.000 0.861 144 R HN 0.619 nan 8.270 nan 0.000 0.440 145 D N -0.064 120.308 120.400 -0.047 0.000 2.104 145 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 145 D C 1.662 177.940 176.300 -0.037 0.000 0.994 145 D CA 1.873 55.852 54.000 -0.034 0.000 0.830 145 D CB -0.391 40.391 40.800 -0.030 0.000 0.959 145 D HN 0.356 nan 8.370 nan 0.000 0.452 146 A N 0.671 123.456 122.820 -0.058 0.000 1.930 146 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 146 A C 2.130 179.680 177.584 -0.057 0.000 1.175 146 A CA 0.895 52.895 52.037 -0.063 0.000 0.627 146 A CB -0.622 18.316 19.000 -0.102 0.000 0.815 146 A HN 0.217 nan 8.150 nan 0.000 0.443 147 L N -0.043 121.136 121.223 -0.073 0.000 1.994 147 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 147 L C 2.274 179.144 176.870 -0.000 0.000 1.071 147 L CA 1.709 56.528 54.840 -0.035 0.000 0.745 147 L CB -0.677 41.363 42.059 -0.032 0.000 0.892 147 L HN 0.400 nan 8.230 nan 0.000 0.431 148 L N -0.585 120.635 121.223 -0.005 0.000 2.131 148 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 148 L C 2.351 179.226 176.870 0.008 0.000 1.092 148 L CA 1.183 56.026 54.840 0.005 0.000 0.759 148 L CB -0.794 41.265 42.059 0.001 0.000 0.903 148 L HN 0.417 nan 8.230 nan 0.000 0.435 149 A N -0.754 122.068 122.820 0.002 0.000 2.208 149 A HA 0.266 4.586 4.320 -0.000 0.000 0.209 149 A C 1.676 179.269 177.584 0.016 0.000 1.161 149 A CA 0.758 52.799 52.037 0.007 0.000 0.782 149 A CB -0.258 18.742 19.000 0.001 0.000 0.816 149 A HN 0.523 nan 8.150 nan 0.000 0.477 150 G N -0.511 108.302 108.800 0.022 0.000 2.136 150 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.242 150 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.242 150 G C -0.137 174.789 174.900 0.043 0.000 0.989 150 G CA 0.307 45.430 45.100 0.039 0.000 0.682 150 G HN 0.611 nan 8.290 nan 0.000 0.522 151 E N 0.188 120.405 120.200 0.028 0.000 2.374 151 E HA 0.417 4.767 4.350 -0.000 0.000 0.260 151 E C 0.862 177.499 176.600 0.061 0.000 1.101 151 E CA 0.068 56.486 56.400 0.030 0.000 0.907 151 E CB 0.732 30.434 29.700 0.004 0.000 1.014 151 E HN 0.116 nan 8.360 nan 0.000 0.427 152 T N 1.016 115.616 114.554 0.077 0.000 2.795 152 T HA -0.077 4.273 4.350 -0.000 0.000 0.314 152 T C -0.653 174.137 174.700 0.151 0.000 1.069 152 T CA -0.197 61.984 62.100 0.134 0.000 1.071 152 T CB 0.215 69.138 68.868 0.092 0.000 0.988 152 T HN 0.238 nan 8.240 nan 0.000 0.543 153 W N 2.507 123.801 121.300 -0.010 0.000 2.397 153 W HA 0.414 5.073 4.660 -0.000 0.000 0.327 153 W C 1.139 177.638 176.519 -0.034 0.000 1.421 153 W CA -0.020 57.316 57.345 -0.015 0.000 1.288 153 W CB -0.361 29.030 29.460 -0.115 0.000 1.312 153 W HN 0.806 nan 8.180 nan 0.000 0.559 154 G N 2.682 111.553 108.800 0.119 0.000 2.599 154 G HA2 0.029 3.989 3.960 -0.000 0.000 0.264 154 G HA3 0.029 3.989 3.960 -0.000 0.000 0.264 154 G C 0.731 175.693 174.900 0.104 0.000 1.200 154 G CA -0.481 44.668 45.100 0.082 0.000 0.896 154 G HN 0.494 nan 8.290 nan 0.000 0.536 155 E N 0.922 121.163 120.200 0.067 0.000 2.110 155 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 155 E C 2.860 179.506 176.600 0.076 0.000 0.988 155 E CA 1.542 57.978 56.400 0.061 0.000 0.804 155 E CB -0.394 29.329 29.700 0.038 0.000 0.745 155 E HN 0.631 nan 8.360 nan 0.000 0.458 156 K N 1.675 122.119 120.400 0.074 0.000 2.032 156 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 156 K C 1.799 178.474 176.600 0.126 0.000 1.048 156 K CA 1.891 58.229 56.287 0.085 0.000 0.927 156 K CB -0.873 31.668 32.500 0.068 0.000 0.712 156 K HN 0.024 nan 8.250 nan 0.000 0.441 157 D N 0.507 121.003 120.400 0.161 0.000 2.097 157 D HA -0.070 4.569 4.640 -0.000 0.000 0.195 157 D C 2.008 178.404 176.300 0.161 0.000 0.989 157 D CA 1.241 55.381 54.000 0.234 0.000 0.827 157 D CB -0.166 40.809 40.800 0.292 0.000 0.966 157 D HN 0.406 nan 8.370 nan 0.000 0.456 158 L N 0.623 121.971 121.223 0.208 0.000 2.042 158 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 158 L C 2.029 178.938 176.870 0.064 0.000 1.076 158 L CA 1.098 56.014 54.840 0.126 0.000 0.749 158 L CB -0.506 41.597 42.059 0.074 0.000 0.893 158 L HN 0.065 nan 8.230 nan 0.000 0.432 159 N N -0.218 118.524 118.700 0.070 0.000 2.104 159 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 159 N C 1.767 177.331 175.510 0.090 0.000 1.024 159 N CA 1.079 54.169 53.050 0.068 0.000 0.853 159 N CB 0.019 38.548 38.487 0.071 0.000 1.008 159 N HN 0.354 nan 8.380 nan 0.000 0.424 160 K N 0.569 121.028 120.400 0.099 0.000 2.057 160 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 160 K C 2.073 178.723 176.600 0.083 0.000 1.050 160 K CA 0.801 57.204 56.287 0.193 0.000 0.935 160 K CB -0.187 32.473 32.500 0.267 0.000 0.715 160 K HN 0.011 nan 8.250 nan 0.000 0.439 161 V N 2.221 122.037 119.914 -0.163 0.000 2.282 161 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 161 V C 2.125 178.239 176.094 0.034 0.000 1.057 161 V CA 1.856 64.091 62.300 -0.109 0.000 1.032 161 V CB -0.460 31.298 31.823 -0.108 0.000 0.645 161 V HN 0.307 nan 8.190 nan 0.000 0.447 162 K N -0.005 120.426 120.400 0.052 0.000 2.063 162 K HA -0.249 4.070 4.320 -0.000 0.000 0.208 162 K C 2.247 178.891 176.600 0.073 0.000 1.048 162 K CA 1.714 58.041 56.287 0.066 0.000 0.928 162 K CB -0.239 32.295 32.500 0.056 0.000 0.713 162 K HN 0.235 nan 8.250 nan 0.000 0.442 163 K N 1.456 121.906 120.400 0.083 0.000 2.057 163 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 163 K C 1.757 178.440 176.600 0.139 0.000 1.050 163 K CA 1.189 57.504 56.287 0.046 0.000 0.935 163 K CB -0.253 32.208 32.500 -0.065 0.000 0.715 163 K HN 0.052 nan 8.250 nan 0.000 0.439 164 L N 0.163 121.537 121.223 0.251 0.000 2.083 164 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 164 L C 2.330 179.390 176.870 0.315 0.000 1.083 164 L CA 1.153 56.178 54.840 0.309 0.000 0.752 164 L CB -0.373 41.775 42.059 0.148 0.000 0.899 164 L HN 0.157 nan 8.230 nan 0.000 0.433 165 I N -0.586 120.095 120.570 0.185 0.000 2.226 165 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 165 I C 2.543 178.726 176.117 0.110 0.000 1.100 165 I CA 0.982 62.365 61.300 0.139 0.000 1.374 165 I CB -0.238 37.817 38.000 0.091 0.000 1.057 165 I HN 0.233 nan 8.210 nan 0.000 0.413 166 E N 0.384 120.640 120.200 0.092 0.000 2.150 166 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 166 E C 2.176 178.807 176.600 0.052 0.000 0.985 166 E CA 1.172 57.604 56.400 0.053 0.000 0.814 166 E CB -0.227 29.489 29.700 0.028 0.000 0.752 166 E HN 0.509 nan 8.360 nan 0.000 0.466 167 M N -1.234 118.429 119.600 0.105 0.000 2.460 167 M HA -0.035 4.444 4.480 -0.000 0.000 0.263 167 M C 1.120 177.427 176.300 0.011 0.000 1.071 167 M CA 1.288 56.649 55.300 0.101 0.000 1.096 167 M CB 0.209 32.963 32.600 0.256 0.000 1.408 167 M HN 0.275 nan 8.290 nan 0.000 0.463 168 G N -0.381 108.425 108.800 0.009 0.000 2.183 168 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.168 168 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.168 168 G C -0.156 174.623 174.900 -0.202 0.000 1.008 168 G CA -0.811 44.221 45.100 -0.113 0.000 0.677 168 G HN 0.290 nan 8.290 nan 0.000 0.498 169 F N 1.424 121.357 119.950 -0.028 0.000 2.429 169 F HA 0.557 5.084 4.527 -0.000 0.000 0.348 169 F C 1.428 177.147 175.800 -0.134 0.000 1.109 169 F CA -0.225 57.733 58.000 -0.069 0.000 1.232 169 F CB 0.697 39.689 39.000 -0.013 0.000 1.157 169 F HN -0.109 nan 8.300 nan 0.000 0.564 170 R N 2.099 122.550 120.500 -0.081 0.000 2.220 170 R HA 0.386 4.726 4.340 -0.000 0.000 0.340 170 R C -1.200 175.038 176.300 -0.102 0.000 1.076 170 R CA -0.378 55.558 56.100 -0.274 0.000 0.920 170 R CB 0.614 30.338 30.300 -0.961 0.000 1.062 170 R HN 0.359 nan 8.270 nan 0.000 0.469 171 V N 2.959 122.881 119.914 0.013 0.000 2.394 171 V HA 0.198 4.318 4.120 -0.000 0.000 0.282 171 V C 0.107 176.186 176.094 -0.024 0.000 1.031 171 V CA -0.406 61.896 62.300 0.003 0.000 0.881 171 V CB 1.712 33.537 31.823 0.003 0.000 0.982 171 V HN 0.720 nan 8.190 nan 0.000 0.451 172 S N 3.652 119.332 115.700 -0.033 0.000 2.541 172 S HA 0.688 5.158 4.470 -0.000 0.000 0.283 172 S C -0.186 174.340 174.600 -0.123 0.000 1.196 172 S CA -0.587 57.546 58.200 -0.111 0.000 1.062 172 S CB 1.721 64.891 63.200 -0.050 0.000 1.009 172 S HN 0.771 nan 8.310 nan 0.000 0.502 173 V N 0.480 120.256 119.914 -0.230 0.000 2.815 173 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 173 V C -0.163 175.946 176.094 0.025 0.000 1.064 173 V CA -0.438 61.832 62.300 -0.050 0.000 0.952 173 V CB 1.704 33.392 31.823 -0.226 0.000 1.020 173 V HN 0.749 nan 8.190 nan 0.000 0.439 174 T N 1.390 116.053 114.554 0.181 0.000 2.923 174 T HA 0.775 5.125 4.350 -0.000 0.000 0.311 174 T C -0.323 174.581 174.700 0.340 0.000 1.183 174 T CA 0.608 62.801 62.100 0.155 0.000 1.020 174 T CB 1.005 69.821 68.868 -0.087 0.000 1.165 174 T HN 2.789 nan 8.240 nan 0.000 0.482 175 G N 0.954 109.952 108.800 0.329 0.000 3.055 175 G HA2 0.413 4.373 3.960 -0.000 0.000 0.686 175 G HA3 0.413 4.373 3.960 -0.000 0.000 0.686 175 G C 0.760 175.971 174.900 0.517 0.000 1.087 175 G CA 0.424 45.718 45.100 0.324 0.000 0.779 175 G HN 2.142 nan 8.290 nan 0.000 0.599 176 G N -0.318 108.707 108.800 0.374 0.000 2.176 176 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.252 176 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.252 176 G C 0.390 175.592 174.900 0.503 0.000 1.024 176 G CA 0.783 46.143 45.100 0.433 0.000 0.755 176 G HN 1.550 nan 8.290 nan 0.000 0.507 177 L N 1.144 122.620 121.223 0.421 0.000 2.282 177 L HA 0.738 5.078 4.340 -0.000 0.000 0.288 177 L C 0.584 177.672 176.870 0.363 0.000 1.033 177 L CA -0.110 54.972 54.840 0.404 0.000 0.807 177 L CB 1.813 44.144 42.059 0.453 0.000 1.209 177 L HN 0.460 nan 8.230 nan 0.000 0.423 178 S N 1.075 116.926 115.700 0.251 0.000 2.625 178 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 178 S C 0.239 174.783 174.600 -0.093 0.000 1.161 178 S CA -0.596 57.722 58.200 0.196 0.000 0.820 178 S CB 1.797 65.081 63.200 0.140 0.000 1.137 178 S HN 0.251 nan 8.310 nan 0.000 0.470 179 V N 1.025 120.878 119.914 -0.101 0.000 2.392 179 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 179 V C 1.530 177.511 176.094 -0.189 0.000 1.059 179 V CA 2.606 64.741 62.300 -0.277 0.000 1.051 179 V CB -0.934 30.823 31.823 -0.111 0.000 0.658 179 V HN 0.901 nan 8.190 nan 0.000 0.455 180 D N -0.193 120.160 120.400 -0.079 0.000 2.269 180 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 180 D C 2.091 178.368 176.300 -0.038 0.000 0.963 180 D CA 1.721 55.692 54.000 -0.048 0.000 0.864 180 D CB -0.165 40.630 40.800 -0.009 0.000 0.936 180 D HN 0.719 nan 8.370 nan 0.000 0.505 181 T N -2.061 112.479 114.554 -0.022 0.000 3.086 181 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 181 T C 2.114 176.845 174.700 0.050 0.000 1.074 181 T CA -0.159 61.964 62.100 0.038 0.000 0.988 181 T CB -0.197 68.755 68.868 0.140 0.000 0.988 181 T HN 0.022 nan 8.240 nan 0.000 0.530 182 L N 1.499 122.667 121.223 -0.091 0.000 2.079 182 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 182 L C 2.855 179.781 176.870 0.093 0.000 1.081 182 L CA 1.946 56.737 54.840 -0.080 0.000 0.752 182 L CB -0.517 41.322 42.059 -0.367 0.000 0.896 182 L HN 0.446 nan 8.230 nan 0.000 0.433 183 K N 0.602 120.983 120.400 -0.031 0.000 2.286 183 K HA -0.195 4.124 4.320 -0.000 0.000 0.203 183 K C 1.871 178.441 176.600 -0.051 0.000 1.045 183 K CA 1.422 57.665 56.287 -0.073 0.000 0.935 183 K CB -0.545 31.902 32.500 -0.089 0.000 0.737 183 K HN 0.317 nan 8.250 nan 0.000 0.460 184 L N -0.095 121.102 121.223 -0.043 0.000 2.129 184 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 184 L C 1.598 178.321 176.870 -0.246 0.000 1.087 184 L CA 1.207 55.939 54.840 -0.180 0.000 0.757 184 L CB -0.453 41.403 42.059 -0.337 0.000 0.896 184 L HN 0.134 nan 8.230 nan 0.000 0.434 185 F N -0.824 119.146 119.950 0.034 0.000 2.732 185 F HA 0.101 4.628 4.527 -0.000 0.000 0.303 185 F C 1.381 177.246 175.800 0.108 0.000 1.110 185 F CA -0.359 57.735 58.000 0.156 0.000 1.355 185 F CB -0.164 39.104 39.000 0.446 0.000 1.081 185 F HN -0.063 nan 8.300 nan 0.000 0.565 186 E N 0.878 121.078 120.200 0.001 0.000 2.529 186 E HA 0.042 4.392 4.350 -0.000 0.000 0.259 186 E C 1.362 177.911 176.600 -0.084 0.000 0.966 186 E CA 1.040 57.309 56.400 -0.219 0.000 0.937 186 E CB 0.546 30.113 29.700 -0.222 0.000 0.923 186 E HN 0.564 nan 8.360 nan 0.000 0.468 187 G N 2.907 111.633 108.800 -0.123 0.000 2.184 187 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 187 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 187 G C 0.121 175.105 174.900 0.139 0.000 0.975 187 G CA 0.367 45.470 45.100 0.004 0.000 0.642 187 G HN 0.450 nan 8.290 nan 0.000 0.536 188 V N 0.894 120.977 119.914 0.282 0.000 2.370 188 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 188 V C 0.408 176.765 176.094 0.438 0.000 1.029 188 V CA -0.220 62.274 62.300 0.323 0.000 0.870 188 V CB 1.757 33.789 31.823 0.349 0.000 0.984 188 V HN 0.257 nan 8.190 nan 0.000 0.451 189 D N 4.233 124.792 120.400 0.266 0.000 2.885 189 D HA 0.093 4.733 4.640 -0.000 0.000 0.234 189 D C 0.192 176.509 176.300 0.028 0.000 1.129 189 D CA 0.093 54.211 54.000 0.196 0.000 0.991 189 D CB -0.048 40.837 40.800 0.141 0.000 1.137 189 D HN 0.297 nan 8.370 nan 0.000 0.459 190 V N 2.783 122.634 119.914 -0.106 0.000 2.599 190 V HA -0.076 4.044 4.120 -0.000 0.000 0.300 190 V C 1.344 177.202 176.094 -0.392 0.000 1.034 190 V CA -0.057 61.998 62.300 -0.408 0.000 1.115 190 V CB 0.601 31.827 31.823 -0.996 0.000 0.934 190 V HN 0.346 nan 8.190 nan 0.000 0.485 191 F N 3.851 123.559 119.950 -0.404 0.000 2.219 191 F HA 0.106 4.633 4.527 -0.000 0.000 0.294 191 F C 1.038 176.653 175.800 -0.309 0.000 1.086 191 F CA 1.083 58.910 58.000 -0.289 0.000 1.330 191 F CB 0.386 39.266 39.000 -0.200 0.000 1.047 191 F HN 0.512 nan 8.300 nan 0.000 0.495 192 T N 0.387 114.612 114.554 -0.549 0.000 2.993 192 T HA 0.361 4.711 4.350 -0.000 0.000 0.312 192 T C -1.564 172.791 174.700 -0.575 0.000 1.115 192 T CA -0.317 61.460 62.100 -0.539 0.000 1.027 192 T CB 1.420 70.069 68.868 -0.366 0.000 1.116 192 T HN -0.161 nan 8.240 nan 0.000 0.464 193 F N 2.396 122.192 119.950 -0.257 0.000 2.404 193 F HA 0.561 5.088 4.527 -0.000 0.000 0.354 193 F C 0.362 176.060 175.800 -0.170 0.000 1.122 193 F CA -1.015 56.869 58.000 -0.193 0.000 1.080 193 F CB 0.788 39.760 39.000 -0.048 0.000 1.131 193 F HN 0.341 nan 8.300 nan 0.000 0.471 194 I N 4.119 124.697 120.570 0.014 0.000 2.307 194 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 194 I C 0.108 176.202 176.117 -0.038 0.000 1.021 194 I CA -0.394 60.883 61.300 -0.038 0.000 1.224 194 I CB 0.748 38.729 38.000 -0.031 0.000 1.376 194 I HN 0.656 nan 8.210 nan 0.000 0.470 195 A N 4.578 127.308 122.820 -0.150 0.000 2.281 195 A HA 0.947 5.267 4.320 -0.000 0.000 0.329 195 A C 0.354 177.879 177.584 -0.099 0.000 1.122 195 A CA -0.011 51.929 52.037 -0.162 0.000 0.850 195 A CB 1.297 20.049 19.000 -0.414 0.000 1.207 195 A HN 0.773 nan 8.150 nan 0.000 0.495 196 G N -0.749 108.017 108.800 -0.056 0.000 3.420 196 G HA2 0.283 4.243 3.960 -0.000 0.000 0.183 196 G HA3 0.283 4.243 3.960 -0.000 0.000 0.183 196 G C 0.698 175.584 174.900 -0.024 0.000 1.315 196 G CA -0.147 44.931 45.100 -0.036 0.000 0.958 196 G HN 0.568 nan 8.290 nan 0.000 0.745 197 R N 0.426 120.916 120.500 -0.016 0.000 2.152 197 R HA -0.013 4.326 4.340 -0.000 0.000 0.232 197 R C 2.568 178.879 176.300 0.018 0.000 1.117 197 R CA 1.174 57.273 56.100 -0.001 0.000 0.981 197 R CB -0.454 29.838 30.300 -0.013 0.000 0.870 197 R HN 0.433 nan 8.270 nan 0.000 0.451 198 G N 1.146 109.962 108.800 0.026 0.000 2.469 198 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 198 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 198 G C 1.389 176.310 174.900 0.035 0.000 1.136 198 G CA 0.820 45.946 45.100 0.045 0.000 0.759 198 G HN 0.217 nan 8.290 nan 0.000 0.562 199 I N 0.771 121.341 120.570 0.001 0.000 2.628 199 I HA -0.038 4.132 4.170 -0.000 0.000 0.255 199 I C 3.026 179.145 176.117 0.002 0.000 1.119 199 I CA 1.479 62.772 61.300 -0.011 0.000 1.448 199 I CB -0.168 37.783 38.000 -0.081 0.000 1.133 199 I HN 0.274 nan 8.210 nan 0.000 0.438 200 T N -2.353 112.207 114.554 0.010 0.000 3.055 200 T HA -0.004 4.345 4.350 -0.000 0.000 0.265 200 T C 1.327 176.056 174.700 0.048 0.000 1.111 200 T CA 0.739 62.859 62.100 0.035 0.000 1.118 200 T CB -0.216 68.697 68.868 0.075 0.000 0.909 200 T HN 0.327 nan 8.240 nan 0.000 0.501 201 E N 1.003 121.228 120.200 0.043 0.000 2.463 201 E HA 0.466 4.816 4.350 -0.000 0.000 0.193 201 E C 0.814 177.435 176.600 0.035 0.000 1.041 201 E CA -0.379 56.046 56.400 0.043 0.000 0.879 201 E CB 0.336 30.061 29.700 0.041 0.000 0.997 201 E HN 0.665 nan 8.360 nan 0.000 0.478 202 A N 1.362 124.202 122.820 0.032 0.000 2.346 202 A HA 0.349 4.669 4.320 -0.000 0.000 0.252 202 A C 1.654 179.255 177.584 0.028 0.000 1.089 202 A CA 0.519 52.575 52.037 0.032 0.000 0.797 202 A CB 0.326 19.346 19.000 0.034 0.000 1.047 202 A HN 0.217 nan 8.150 nan 0.000 0.494 203 K N 0.550 120.966 120.400 0.026 0.000 2.063 203 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 203 K C 0.735 177.348 176.600 0.021 0.000 1.048 203 K CA 2.049 58.350 56.287 0.022 0.000 0.928 203 K CB -0.486 32.026 32.500 0.021 0.000 0.713 203 K HN 0.835 nan 8.250 nan 0.000 0.442 204 N N -0.167 118.546 118.700 0.022 0.000 2.776 204 N HA 0.273 5.013 4.740 -0.000 0.000 0.245 204 N C -2.563 172.960 175.510 0.021 0.000 1.121 204 N CA -2.550 50.512 53.050 0.020 0.000 0.852 204 N CB 1.725 40.223 38.487 0.019 0.000 1.142 204 N HN -0.105 nan 8.380 nan 0.000 0.514 205 P HA -0.105 nan 4.420 nan 0.000 0.216 205 P C 0.968 178.272 177.300 0.008 0.000 1.153 205 P CA 1.324 64.431 63.100 0.013 0.000 0.858 205 P CB 0.299 32.006 31.700 0.012 0.000 0.789 206 A N -0.258 122.568 122.820 0.010 0.000 1.902 206 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 206 A C 2.496 180.089 177.584 0.015 0.000 1.181 206 A CA 2.070 54.112 52.037 0.008 0.000 0.623 206 A CB -1.854 17.154 19.000 0.014 0.000 0.818 206 A HN 0.289 nan 8.150 nan 0.000 0.443 207 G N -0.651 108.161 108.800 0.020 0.000 2.402 207 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 207 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 207 G C 1.722 176.644 174.900 0.037 0.000 1.162 207 G CA 1.334 46.449 45.100 0.026 0.000 0.777 207 G HN 0.776 nan 8.290 nan 0.000 0.539 208 A N 1.131 123.974 122.820 0.039 0.000 1.930 208 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 208 A C 2.800 180.431 177.584 0.078 0.000 1.175 208 A CA 2.097 54.170 52.037 0.061 0.000 0.627 208 A CB -0.725 18.307 19.000 0.054 0.000 0.815 208 A HN 0.714 nan 8.150 nan 0.000 0.443 209 A N -0.256 122.583 122.820 0.032 0.000 1.877 209 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 209 A C 2.271 179.889 177.584 0.057 0.000 1.186 209 A CA 1.746 53.787 52.037 0.006 0.000 0.620 209 A CB -0.517 18.456 19.000 -0.045 0.000 0.822 209 A HN 0.530 nan 8.150 nan 0.000 0.443 210 R N -0.487 120.040 120.500 0.045 0.000 2.096 210 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 210 R C 2.267 178.610 176.300 0.071 0.000 1.127 210 R CA 1.327 57.456 56.100 0.049 0.000 0.968 210 R CB -0.362 29.957 30.300 0.031 0.000 0.861 210 R HN 0.458 nan 8.270 nan 0.000 0.440 211 A N 0.119 122.986 122.820 0.078 0.000 1.933 211 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 211 A C 1.959 179.595 177.584 0.087 0.000 1.175 211 A CA 1.073 53.150 52.037 0.067 0.000 0.628 211 A CB -0.683 18.351 19.000 0.057 0.000 0.814 211 A HN 0.503 nan 8.150 nan 0.000 0.444 212 F N 0.374 120.307 119.950 -0.028 0.000 2.113 212 F HA -0.142 4.384 4.527 -0.000 0.000 0.297 212 F C 2.253 178.021 175.800 -0.053 0.000 1.103 212 F CA 2.120 60.090 58.000 -0.050 0.000 1.248 212 F CB 0.063 39.029 39.000 -0.057 0.000 0.999 212 F HN 0.180 nan 8.300 nan 0.000 0.475 213 K N 0.641 121.190 120.400 0.249 0.000 2.148 213 K HA -0.159 4.160 4.320 -0.000 0.000 0.204 213 K C 1.594 178.239 176.600 0.077 0.000 1.050 213 K CA 1.823 58.198 56.287 0.146 0.000 0.942 213 K CB -0.468 32.087 32.500 0.091 0.000 0.724 213 K HN 0.166 nan 8.250 nan 0.000 0.446 214 D N 0.272 120.705 120.400 0.055 0.000 2.123 214 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 214 D C 1.737 178.047 176.300 0.017 0.000 0.992 214 D CA 1.228 55.248 54.000 0.032 0.000 0.833 214 D CB -0.063 40.750 40.800 0.021 0.000 0.954 214 D HN 0.353 nan 8.370 nan 0.000 0.455 215 E N 0.486 120.673 120.200 -0.021 0.000 2.107 215 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 215 E C 2.162 178.773 176.600 0.019 0.000 0.982 215 E CA 0.455 56.822 56.400 -0.056 0.000 0.809 215 E CB -0.282 29.321 29.700 -0.162 0.000 0.756 215 E HN 0.249 nan 8.360 nan 0.000 0.459 216 I N 0.636 121.230 120.570 0.041 0.000 2.151 216 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 216 I C 2.539 178.838 176.117 0.303 0.000 1.080 216 I CA 1.610 63.051 61.300 0.235 0.000 1.339 216 I CB -0.314 37.737 38.000 0.085 0.000 1.039 216 I HN 0.135 nan 8.210 nan 0.000 0.409 217 K N 0.891 121.383 120.400 0.153 0.000 2.057 217 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 217 K C 2.379 179.040 176.600 0.103 0.000 1.049 217 K CA 1.352 57.715 56.287 0.126 0.000 0.931 217 K CB -0.097 32.447 32.500 0.074 0.000 0.714 217 K HN 0.124 nan 8.250 nan 0.000 0.440 218 R N 0.512 121.048 120.500 0.061 0.000 2.073 218 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 218 R C 2.149 178.434 176.300 -0.025 0.000 1.134 218 R CA 1.755 57.860 56.100 0.009 0.000 0.952 218 R CB -0.193 30.094 30.300 -0.021 0.000 0.850 218 R HN 0.244 nan 8.270 nan 0.000 0.433 219 I N -1.221 119.324 120.570 -0.042 0.000 2.277 219 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 219 I C 1.694 177.624 176.117 -0.312 0.000 1.094 219 I CA 0.852 61.978 61.300 -0.289 0.000 1.393 219 I CB -0.178 37.445 38.000 -0.629 0.000 1.078 219 I HN 0.310 nan 8.210 nan 0.000 0.417 220 W N 1.312 122.619 121.300 0.013 0.000 3.177 220 W HA 0.312 4.972 4.660 -0.000 0.000 0.309 220 W C 1.297 177.831 176.519 0.024 0.000 1.224 220 W CA -0.046 57.318 57.345 0.031 0.000 1.718 220 W CB -0.237 29.256 29.460 0.055 0.000 1.078 220 W HN -0.021 nan 8.180 nan 0.000 0.618 221 G N 0.000 108.912 108.800 0.187 0.000 5.446 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G CA 0.000 45.171 45.100 0.118 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925