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 1bvu_1_A DATA FIRST_RESID 3 DATA SEQUENCE QDPFEIAVKQ LERAAQYMDI SEEALEFLKR PQRIVEVSIP VEMDDGSVKV DATA SEQUENCE FTGFRVQYNW ARGPTKGGIR WHPEETLSTV KALAAWMTWK TAVMDLPYGG DATA SEQUENCE GKGGVICNPK EMSDREKERL ARGYVRAIYD VISPYTDIPA PDVYTNPQIM DATA SEQUENCE AWMMDEYETI SRRKDPSFGV ITGKPPSVGG IVARMDATAR GASYTVREAA DATA SEQUENCE KALGMDLKGK TIAIQGYGNA GYYMAKIMSE EYGMKVVAVS DTKGGIYNPD DATA SEQUENCE GLNADEVLAW KKKTGSVKDF PGATNITNEE LLELEVDVLA PSAIEEVITK DATA SEQUENCE KNADNIKAKI VAELANGPTT PEADEILYEK GILIIPDFLC NAGGVTVSYF DATA SEQUENCE EWVQNITGDY WTVEETRAKL DKKMTKAFWD VYNTHKEKNI NMRDAAYVVA DATA SEQUENCE VSRVYQAMKD RGWIKK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.066 176.000 0.111 0.000 1.003 3 Q CA 0.000 55.881 55.803 0.131 0.000 1.022 3 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 4 D N 0.606 121.039 120.400 0.056 0.000 2.958 4 D HA -0.242 4.398 4.640 0.000 0.000 0.309 4 D C -0.947 175.388 176.300 0.058 0.000 1.093 4 D CA 3.667 57.689 54.000 0.037 0.000 1.071 4 D CB -0.674 40.138 40.800 0.020 0.000 1.220 4 D HN 0.514 nan 8.370 nan 0.000 0.496 5 P HA -0.218 nan 4.420 nan 0.000 0.217 5 P C 1.768 179.170 177.300 0.170 0.000 1.158 5 P CA 1.683 64.824 63.100 0.068 0.000 0.887 5 P CB -0.418 31.302 31.700 0.033 0.000 0.792 6 F N 1.510 121.471 119.950 0.017 0.000 2.031 6 F HA -0.127 4.400 4.527 0.000 0.000 0.295 6 F C 2.387 178.232 175.800 0.074 0.000 1.133 6 F CA 1.215 59.246 58.000 0.052 0.000 1.188 6 F CB -1.387 37.636 39.000 0.040 0.000 0.974 6 F HN -0.077 nan 8.300 nan 0.000 0.473 7 E N 0.316 120.504 120.200 -0.019 0.000 2.113 7 E HA -0.309 4.041 4.350 0.000 0.000 0.210 7 E C 2.315 178.880 176.600 -0.059 0.000 1.040 7 E CA 2.390 58.720 56.400 -0.117 0.000 0.847 7 E CB -0.507 29.172 29.700 -0.035 0.000 0.755 7 E HN 0.488 nan 8.360 nan 0.000 0.459 8 I N 0.674 121.256 120.570 0.019 0.000 2.163 8 I HA -0.328 3.842 4.170 0.000 0.000 0.243 8 I C 2.600 178.780 176.117 0.106 0.000 1.085 8 I CA 1.167 62.495 61.300 0.047 0.000 1.347 8 I CB -0.454 37.580 38.000 0.057 0.000 1.044 8 I HN 0.128 nan 8.210 nan 0.000 0.408 9 A N 0.726 123.660 122.820 0.190 0.000 1.865 9 A HA -0.182 4.138 4.320 0.000 0.000 0.217 9 A C 2.436 180.144 177.584 0.207 0.000 1.191 9 A CA 2.205 54.476 52.037 0.391 0.000 0.623 9 A CB -1.171 18.147 19.000 0.529 0.000 0.826 9 A HN 0.240 nan 8.150 nan 0.000 0.444 10 V N 1.542 121.460 119.914 0.005 0.000 2.278 10 V HA -0.340 3.780 4.120 0.000 0.000 0.251 10 V C 2.552 178.615 176.094 -0.053 0.000 1.062 10 V CA 2.535 64.788 62.300 -0.079 0.000 1.038 10 V CB -0.948 30.692 31.823 -0.305 0.000 0.646 10 V HN 0.840 nan 8.190 nan 0.000 0.447 11 K N 0.023 120.390 120.400 -0.055 0.000 2.504 11 K HA -0.116 4.204 4.320 0.000 0.000 0.195 11 K C 1.814 178.370 176.600 -0.073 0.000 1.036 11 K CA 1.128 57.378 56.287 -0.061 0.000 0.984 11 K CB -0.077 32.392 32.500 -0.052 0.000 0.788 11 K HN 0.548 nan 8.250 nan 0.000 0.488 12 Q N 0.429 120.193 119.800 -0.060 0.000 2.212 12 Q HA -0.061 4.280 4.340 0.000 0.000 0.199 12 Q C 2.045 177.830 176.000 -0.359 0.000 0.950 12 Q CA 0.610 56.308 55.803 -0.176 0.000 0.863 12 Q CB -0.001 28.703 28.738 -0.056 0.000 0.944 12 Q HN 0.278 nan 8.270 nan 0.000 0.465 13 L N 1.313 122.406 121.223 -0.218 0.000 2.023 13 L HA -0.110 4.230 4.340 0.000 0.000 0.205 13 L C 1.893 178.641 176.870 -0.203 0.000 1.073 13 L CA 1.847 56.543 54.840 -0.240 0.000 0.745 13 L CB -0.359 41.648 42.059 -0.088 0.000 0.900 13 L HN 0.061 nan 8.230 nan 0.000 0.435 14 E N -0.490 119.626 120.200 -0.140 0.000 2.171 14 E HA -0.310 4.040 4.350 0.000 0.000 0.197 14 E C 2.238 178.755 176.600 -0.137 0.000 0.997 14 E CA 1.533 57.859 56.400 -0.123 0.000 0.810 14 E CB -0.150 29.493 29.700 -0.096 0.000 0.738 14 E HN 0.544 nan 8.360 nan 0.000 0.467 15 R N 0.401 120.812 120.500 -0.148 0.000 2.093 15 R HA 0.016 4.356 4.340 0.000 0.000 0.224 15 R C 2.097 178.340 176.300 -0.096 0.000 1.101 15 R CA 1.272 57.297 56.100 -0.123 0.000 0.979 15 R CB -0.164 30.074 30.300 -0.104 0.000 0.877 15 R HN 0.078 nan 8.270 nan 0.000 0.441 16 A N 1.095 123.831 122.820 -0.140 0.000 1.968 16 A HA 0.131 4.452 4.320 0.000 0.000 0.217 16 A C 2.456 180.017 177.584 -0.037 0.000 1.169 16 A CA 1.061 53.074 52.037 -0.039 0.000 0.638 16 A CB -0.697 18.205 19.000 -0.164 0.000 0.812 16 A HN 0.535 nan 8.150 nan 0.000 0.446 17 A N 0.024 122.768 122.820 -0.127 0.000 1.915 17 A HA -0.341 3.979 4.320 0.000 0.000 0.220 17 A C 2.034 179.528 177.584 -0.151 0.000 1.198 17 A CA 1.984 53.936 52.037 -0.141 0.000 0.647 17 A CB -0.876 18.033 19.000 -0.152 0.000 0.825 17 A HN 0.658 nan 8.150 nan 0.000 0.456 18 Q N -1.871 117.801 119.800 -0.213 0.000 2.224 18 Q HA -0.271 4.069 4.340 0.000 0.000 0.213 18 Q C 1.602 177.343 176.000 -0.432 0.000 0.998 18 Q CA 2.158 57.748 55.803 -0.355 0.000 0.895 18 Q CB -0.450 27.960 28.738 -0.546 0.000 0.926 18 Q HN 0.885 nan 8.270 nan 0.000 0.417 19 Y N -0.212 120.041 120.300 -0.078 0.000 2.529 19 Y HA 0.116 4.667 4.550 0.000 0.000 0.290 19 Y C 1.071 176.938 175.900 -0.054 0.000 1.177 19 Y CA 0.139 58.202 58.100 -0.062 0.000 1.305 19 Y CB 0.055 38.477 38.460 -0.063 0.000 1.047 19 Y HN 0.182 nan 8.280 nan 0.000 0.522 20 M N -2.681 116.929 119.600 0.017 0.000 2.618 20 M HA 0.479 4.959 4.480 0.000 0.000 0.281 20 M C -1.719 174.558 176.300 -0.039 0.000 1.267 20 M CA -1.014 54.289 55.300 0.005 0.000 0.845 20 M CB 1.894 34.493 32.600 -0.000 0.000 1.732 20 M HN -0.301 nan 8.290 nan 0.000 0.461 21 D N 1.984 122.377 120.400 -0.011 0.000 2.393 21 D HA 0.576 5.216 4.640 0.000 0.000 0.232 21 D C -1.296 174.986 176.300 -0.029 0.000 1.192 21 D CA 0.139 54.134 54.000 -0.007 0.000 0.882 21 D CB 0.565 41.387 40.800 0.037 0.000 1.038 21 D HN 0.600 nan 8.370 nan 0.000 0.499 22 I N 2.082 122.561 120.570 -0.151 0.000 2.644 22 I HA 0.296 4.466 4.170 0.000 0.000 0.291 22 I C -0.149 175.785 176.117 -0.304 0.000 1.180 22 I CA -0.652 60.382 61.300 -0.444 0.000 1.040 22 I CB 1.517 39.151 38.000 -0.610 0.000 1.255 22 I HN 0.373 nan 8.210 nan 0.000 0.422 23 S N 4.590 120.151 115.700 -0.232 0.000 2.572 23 S HA 0.048 4.519 4.470 0.000 0.000 0.262 23 S C 0.650 175.204 174.600 -0.077 0.000 1.375 23 S CA 0.029 58.204 58.200 -0.041 0.000 0.996 23 S CB 0.984 64.259 63.200 0.125 0.000 0.892 23 S HN 0.834 nan 8.310 nan 0.000 0.562 24 E N -0.170 120.020 120.200 -0.017 0.000 2.400 24 E HA -0.008 4.342 4.350 0.000 0.000 0.195 24 E C 1.850 178.468 176.600 0.031 0.000 1.012 24 E CA 0.143 56.536 56.400 -0.012 0.000 0.875 24 E CB 0.033 29.729 29.700 -0.008 0.000 0.859 24 E HN 0.770 nan 8.360 nan 0.000 0.498 25 E N 0.529 120.767 120.200 0.064 0.000 2.047 25 E HA -0.177 4.174 4.350 0.000 0.000 0.191 25 E C 2.029 178.727 176.600 0.163 0.000 0.987 25 E CA 0.905 57.375 56.400 0.116 0.000 0.799 25 E CB 0.005 29.782 29.700 0.128 0.000 0.752 25 E HN 0.182 nan 8.360 nan 0.000 0.449 26 A N 1.389 124.286 122.820 0.129 0.000 1.865 26 A HA -0.198 4.122 4.320 0.000 0.000 0.217 26 A C 2.199 179.856 177.584 0.121 0.000 1.191 26 A CA 1.098 53.211 52.037 0.127 0.000 0.623 26 A CB -0.862 18.081 19.000 -0.096 0.000 0.826 26 A HN 0.252 nan 8.150 nan 0.000 0.444 27 L N -0.858 120.372 121.223 0.012 0.000 2.042 27 L HA -0.209 4.131 4.340 0.000 0.000 0.210 27 L C 2.707 179.623 176.870 0.077 0.000 1.076 27 L CA 1.709 56.559 54.840 0.016 0.000 0.749 27 L CB -0.350 41.683 42.059 -0.044 0.000 0.893 27 L HN 0.381 nan 8.230 nan 0.000 0.432 28 E N -0.661 119.589 120.200 0.083 0.000 2.106 28 E HA -0.219 4.132 4.350 0.000 0.000 0.192 28 E C 1.882 178.531 176.600 0.082 0.000 0.984 28 E CA 1.016 57.454 56.400 0.063 0.000 0.806 28 E CB -0.327 29.402 29.700 0.048 0.000 0.750 28 E HN 0.368 nan 8.360 nan 0.000 0.458 29 F N 1.007 120.969 119.950 0.020 0.000 2.075 29 F HA -0.128 4.399 4.527 0.000 0.000 0.297 29 F C 2.038 177.846 175.800 0.014 0.000 1.113 29 F CA 1.157 59.162 58.000 0.009 0.000 1.218 29 F CB -0.256 38.776 39.000 0.053 0.000 0.984 29 F HN -0.056 nan 8.300 nan 0.000 0.472 30 L N 0.032 121.488 121.223 0.387 0.000 2.633 30 L HA -0.127 4.213 4.340 0.000 0.000 0.235 30 L C 1.733 178.818 176.870 0.359 0.000 1.163 30 L CA 0.827 55.904 54.840 0.395 0.000 0.859 30 L CB -0.513 41.809 42.059 0.439 0.000 0.973 30 L HN 0.083 nan 8.230 nan 0.000 0.451 31 K N -0.045 120.474 120.400 0.198 0.000 2.374 31 K HA 0.184 4.504 4.320 0.000 0.000 0.196 31 K C -0.021 176.712 176.600 0.221 0.000 1.023 31 K CA 0.108 56.510 56.287 0.192 0.000 1.103 31 K CB 0.460 33.002 32.500 0.069 0.000 0.848 31 K HN 0.250 nan 8.250 nan 0.000 0.528 32 R N 0.763 121.282 120.500 0.033 0.000 2.725 32 R HA 0.292 4.633 4.340 0.000 0.000 0.277 32 R C -2.834 173.162 176.300 -0.508 0.000 0.987 32 R CA -2.047 54.020 56.100 -0.055 0.000 0.901 32 R CB 1.558 31.776 30.300 -0.136 0.000 1.207 32 R HN -0.103 nan 8.270 nan 0.000 0.463 33 P HA 0.023 nan 4.420 nan 0.000 0.271 33 P C -0.393 176.659 177.300 -0.413 0.000 1.216 33 P CA -0.084 62.677 63.100 -0.564 0.000 0.776 33 P CB 0.935 32.588 31.700 -0.079 0.000 0.881 34 Q N 1.094 120.640 119.800 -0.422 0.000 2.167 34 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 34 Q C 0.923 176.833 176.000 -0.150 0.000 0.970 34 Q CA 1.209 56.753 55.803 -0.432 0.000 0.855 34 Q CB 0.173 28.395 28.738 -0.861 0.000 0.911 34 Q HN 0.444 nan 8.270 nan 0.000 0.438 35 R N -0.187 120.325 120.500 0.020 0.000 2.561 35 R HA 0.471 4.811 4.340 0.000 0.000 0.266 35 R C -2.064 174.292 176.300 0.093 0.000 1.091 35 R CA -0.280 55.885 56.100 0.109 0.000 0.927 35 R CB 1.278 31.744 30.300 0.277 0.000 1.240 35 R HN -0.030 nan 8.270 nan 0.000 0.449 36 I N 4.405 125.011 120.570 0.060 0.000 2.533 36 I HA 0.411 4.581 4.170 0.000 0.000 0.290 36 I C -0.858 175.306 176.117 0.077 0.000 1.056 36 I CA -1.010 60.329 61.300 0.064 0.000 1.057 36 I CB 2.376 40.391 38.000 0.024 0.000 1.240 36 I HN 0.270 nan 8.210 nan 0.000 0.423 37 V N 4.760 124.737 119.914 0.104 0.000 2.495 37 V HA 0.549 4.669 4.120 0.000 0.000 0.298 37 V C -0.440 175.752 176.094 0.164 0.000 1.031 37 V CA -0.664 61.694 62.300 0.098 0.000 0.871 37 V CB 1.715 33.571 31.823 0.055 0.000 0.988 37 V HN 0.797 nan 8.190 nan 0.000 0.432 38 E N 3.725 124.021 120.200 0.160 0.000 2.256 38 E HA 0.781 5.132 4.350 0.000 0.000 0.268 38 E C -1.509 175.156 176.600 0.109 0.000 0.877 38 E CA -0.618 55.916 56.400 0.222 0.000 0.757 38 E CB 2.491 32.383 29.700 0.321 0.000 1.183 38 E HN 0.685 nan 8.360 nan 0.000 0.418 39 V N 0.559 120.505 119.914 0.052 0.000 3.114 39 V HA 0.706 4.826 4.120 0.000 0.000 0.308 39 V C -0.578 175.524 176.094 0.013 0.000 1.168 39 V CA -0.798 61.521 62.300 0.031 0.000 1.015 39 V CB 1.556 33.392 31.823 0.022 0.000 1.050 39 V HN 0.708 nan 8.190 nan 0.000 0.433 40 S N 1.816 117.533 115.700 0.028 0.000 2.433 40 S HA 0.782 5.253 4.470 0.000 0.000 0.310 40 S C -0.640 173.992 174.600 0.053 0.000 1.097 40 S CA -0.538 57.681 58.200 0.032 0.000 1.103 40 S CB 0.539 63.754 63.200 0.025 0.000 0.992 40 S HN 0.738 nan 8.310 nan 0.000 0.469 41 I N 4.518 125.140 120.570 0.086 0.000 2.328 41 I HA 0.377 4.547 4.170 0.000 0.000 0.287 41 I C -2.515 173.683 176.117 0.134 0.000 1.012 41 I CA -2.579 58.779 61.300 0.097 0.000 1.195 41 I CB 1.646 39.705 38.000 0.098 0.000 1.350 41 I HN 0.407 nan 8.210 nan 0.000 0.464 42 P HA 0.229 nan 4.420 nan 0.000 0.282 42 P C -0.602 176.753 177.300 0.093 0.000 1.262 42 P CA -0.203 62.953 63.100 0.095 0.000 0.773 42 P CB 1.313 33.041 31.700 0.048 0.000 0.879 43 V N 3.260 123.260 119.914 0.144 0.000 2.680 43 V HA 0.271 4.391 4.120 0.000 0.000 0.309 43 V C 0.317 176.453 176.094 0.071 0.000 1.052 43 V CA -0.774 61.578 62.300 0.087 0.000 0.908 43 V CB 1.995 33.853 31.823 0.058 0.000 1.001 43 V HN 0.512 nan 8.190 nan 0.000 0.431 44 E N 4.378 124.591 120.200 0.021 0.000 2.105 44 E HA 0.273 4.623 4.350 0.000 0.000 0.285 44 E C -0.502 176.104 176.600 0.009 0.000 1.055 44 E CA -0.813 55.594 56.400 0.011 0.000 0.843 44 E CB 0.667 30.362 29.700 -0.009 0.000 1.067 44 E HN 0.439 nan 8.360 nan 0.000 0.398 45 M N 3.150 122.763 119.600 0.022 0.000 2.245 45 M HA 0.023 4.504 4.480 0.000 0.000 0.330 45 M C 0.556 176.856 176.300 -0.001 0.000 1.098 45 M CA 0.060 55.371 55.300 0.018 0.000 1.172 45 M CB 0.194 32.808 32.600 0.024 0.000 1.467 45 M HN 0.422 nan 8.290 nan 0.000 0.454 46 D N 1.033 121.430 120.400 -0.006 0.000 2.411 46 D HA -0.131 4.509 4.640 0.000 0.000 0.226 46 D C 0.619 176.914 176.300 -0.009 0.000 0.988 46 D CA 0.908 54.901 54.000 -0.012 0.000 0.938 46 D CB -0.258 40.534 40.800 -0.013 0.000 0.883 46 D HN 0.603 nan 8.370 nan 0.000 0.525 47 D N -1.945 118.452 120.400 -0.006 0.000 2.501 47 D HA 0.216 4.856 4.640 0.000 0.000 0.226 47 D C 1.378 177.673 176.300 -0.007 0.000 1.198 47 D CA 0.000 53.996 54.000 -0.007 0.000 0.830 47 D CB -0.113 40.682 40.800 -0.007 0.000 1.014 47 D HN 0.009 nan 8.370 nan 0.000 0.496 48 G N 0.264 109.059 108.800 -0.007 0.000 2.175 48 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 48 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 48 G C 0.391 175.288 174.900 -0.006 0.000 0.979 48 G CA 0.641 45.737 45.100 -0.008 0.000 0.663 48 G HN 0.946 nan 8.290 nan 0.000 0.533 49 S N -1.027 114.670 115.700 -0.004 0.000 2.578 49 S HA 0.754 5.224 4.470 0.000 0.000 0.283 49 S C -0.070 174.532 174.600 0.003 0.000 1.195 49 S CA -0.399 57.798 58.200 -0.005 0.000 1.050 49 S CB 2.735 65.929 63.200 -0.010 0.000 1.012 49 S HN 0.943 nan 8.310 nan 0.000 0.511 50 V N 2.498 122.413 119.914 0.001 0.000 2.394 50 V HA 0.541 4.661 4.120 0.000 0.000 0.282 50 V C 0.039 176.137 176.094 0.005 0.000 1.031 50 V CA -0.639 61.669 62.300 0.013 0.000 0.881 50 V CB 0.959 32.787 31.823 0.008 0.000 0.982 50 V HN 1.004 nan 8.190 nan 0.000 0.451 51 K N 4.283 124.704 120.400 0.036 0.000 2.413 51 K HA 0.634 4.954 4.320 0.000 0.000 0.257 51 K C -1.234 175.357 176.600 -0.015 0.000 0.946 51 K CA -0.508 55.758 56.287 -0.036 0.000 0.823 51 K CB 1.849 34.321 32.500 -0.047 0.000 1.109 51 K HN 0.451 nan 8.250 nan 0.000 0.427 52 V N 5.622 125.469 119.914 -0.113 0.000 2.461 52 V HA 0.363 4.483 4.120 0.000 0.000 0.275 52 V C -0.298 175.686 176.094 -0.183 0.000 1.047 52 V CA -0.291 61.981 62.300 -0.047 0.000 0.955 52 V CB -0.073 31.728 31.823 -0.037 0.000 0.988 52 V HN 0.604 nan 8.190 nan 0.000 0.471 53 F N 1.682 121.585 119.950 -0.078 0.000 2.509 53 F HA 0.641 5.168 4.527 0.000 0.000 0.334 53 F C 0.715 176.448 175.800 -0.112 0.000 1.060 53 F CA -0.547 57.385 58.000 -0.113 0.000 0.997 53 F CB 1.955 40.856 39.000 -0.166 0.000 1.271 53 F HN 0.299 nan 8.300 nan 0.000 0.488 54 T N 0.475 115.059 114.554 0.051 0.000 2.824 54 T HA 0.694 5.044 4.350 0.000 0.000 0.282 54 T C -0.314 174.187 174.700 -0.332 0.000 0.993 54 T CA -0.737 61.300 62.100 -0.105 0.000 0.967 54 T CB 1.366 70.187 68.868 -0.077 0.000 0.960 54 T HN 0.866 nan 8.240 nan 0.000 0.441 55 G N 1.879 110.411 108.800 -0.446 0.000 2.672 55 G HA2 0.794 4.754 3.960 0.000 0.000 0.292 55 G HA3 0.794 4.754 3.960 0.000 0.000 0.292 55 G C -1.865 172.619 174.900 -0.694 0.000 1.375 55 G CA -0.761 43.964 45.100 -0.625 0.000 0.890 55 G HN 0.530 nan 8.290 nan 0.000 0.476 56 F N -0.853 119.232 119.950 0.225 0.000 2.599 56 F HA 0.862 5.389 4.527 0.000 0.000 0.311 56 F C -0.078 175.847 175.800 0.208 0.000 1.076 56 F CA -1.202 56.897 58.000 0.165 0.000 0.937 56 F CB 2.723 41.781 39.000 0.096 0.000 1.282 56 F HN 0.551 nan 8.300 nan 0.000 0.460 57 R N 0.803 121.488 120.500 0.308 0.000 2.574 57 R HA 0.845 5.185 4.340 0.000 0.000 0.288 57 R C -2.443 173.956 176.300 0.165 0.000 1.004 57 R CA -0.584 55.645 56.100 0.215 0.000 0.895 57 R CB 2.094 32.463 30.300 0.115 0.000 1.191 57 R HN 0.637 nan 8.270 nan 0.000 0.444 58 V N 4.875 124.872 119.914 0.138 0.000 2.483 58 V HA 0.409 4.529 4.120 0.000 0.000 0.297 58 V C -0.844 175.330 176.094 0.133 0.000 1.027 58 V CA -0.631 61.736 62.300 0.111 0.000 0.855 58 V CB 1.875 33.738 31.823 0.065 0.000 0.995 58 V HN 0.756 nan 8.190 nan 0.000 0.424 59 Q N 2.854 122.760 119.800 0.177 0.000 2.400 59 Q HA 0.354 4.694 4.340 0.000 0.000 0.255 59 Q C -0.250 175.908 176.000 0.264 0.000 1.008 59 Q CA -0.428 55.538 55.803 0.272 0.000 0.841 59 Q CB 1.748 30.715 28.738 0.382 0.000 1.220 59 Q HN 0.777 nan 8.270 nan 0.000 0.474 60 Y N 2.689 123.033 120.300 0.073 0.000 2.138 60 Y HA 0.044 4.595 4.550 0.000 0.000 0.286 60 Y C 0.431 176.306 175.900 -0.042 0.000 1.115 60 Y CA 1.167 59.252 58.100 -0.025 0.000 1.105 60 Y CB 0.734 39.132 38.460 -0.104 0.000 1.004 60 Y HN 0.493 nan 8.280 nan 0.000 0.494 61 N N -1.032 117.731 118.700 0.105 0.000 2.455 61 N HA 0.074 4.814 4.740 0.000 0.000 0.285 61 N C -1.683 173.977 175.510 0.251 0.000 1.080 61 N CA -0.333 52.743 53.050 0.044 0.000 0.932 61 N CB 0.865 39.424 38.487 0.119 0.000 1.610 61 N HN 0.359 nan 8.380 nan 0.000 0.493 62 W N 3.396 124.887 121.300 0.317 0.000 2.300 62 W HA 0.588 5.248 4.660 0.000 0.000 0.366 62 W C 0.735 177.411 176.519 0.262 0.000 0.913 62 W CA -0.378 57.120 57.345 0.255 0.000 2.200 62 W CB -0.588 29.001 29.460 0.215 0.000 1.182 62 W HN 0.530 nan 8.180 nan 0.000 0.586 63 A N 1.936 124.902 122.820 0.244 0.000 1.883 63 A HA -0.164 4.156 4.320 0.000 0.000 0.217 63 A C 2.094 179.627 177.584 -0.085 0.000 1.186 63 A CA 1.477 53.369 52.037 -0.241 0.000 0.624 63 A CB -0.376 18.364 19.000 -0.433 0.000 0.822 63 A HN 0.384 nan 8.150 nan 0.000 0.444 64 R N -0.730 119.787 120.500 0.028 0.000 2.310 64 R HA 0.281 4.621 4.340 0.000 0.000 0.202 64 R C 0.682 177.024 176.300 0.070 0.000 0.933 64 R CA 0.634 56.750 56.100 0.026 0.000 1.054 64 R CB -0.070 30.246 30.300 0.028 0.000 0.985 64 R HN 0.625 nan 8.270 nan 0.000 0.489 65 G N 1.195 110.087 108.800 0.153 0.000 2.369 65 G HA2 -0.055 3.905 3.960 0.000 0.000 0.307 65 G HA3 -0.055 3.905 3.960 0.000 0.000 0.307 65 G C -3.125 171.917 174.900 0.237 0.000 1.327 65 G CA -1.222 43.977 45.100 0.164 0.000 0.963 65 G HN -0.222 nan 8.290 nan 0.000 0.590 66 P HA 0.286 nan 4.420 nan 0.000 0.268 66 P C 0.603 177.985 177.300 0.136 0.000 1.208 66 P CA 0.352 63.549 63.100 0.161 0.000 0.777 66 P CB 0.261 32.038 31.700 0.127 0.000 0.875 67 T N -0.675 113.921 114.554 0.069 0.000 2.897 67 T HA 0.428 4.778 4.350 0.000 0.000 0.294 67 T C -0.099 174.491 174.700 -0.184 0.000 1.004 67 T CA -0.566 61.548 62.100 0.022 0.000 1.106 67 T CB 0.647 69.573 68.868 0.098 0.000 0.949 67 T HN 0.244 nan 8.240 nan 0.000 0.520 68 K N 1.035 121.259 120.400 -0.294 0.000 2.376 68 K HA 0.720 5.040 4.320 0.000 0.000 0.257 68 K C -0.371 176.076 176.600 -0.254 0.000 0.939 68 K CA -0.279 55.736 56.287 -0.453 0.000 0.809 68 K CB 1.428 33.368 32.500 -0.934 0.000 1.121 68 K HN 1.137 nan 8.250 nan 0.000 0.425 69 G N 1.175 109.861 108.800 -0.190 0.000 2.519 69 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 69 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 69 G C -0.772 174.082 174.900 -0.077 0.000 1.507 69 G CA -0.459 44.572 45.100 -0.115 0.000 0.806 69 G HN 0.711 nan 8.290 nan 0.000 0.523 70 G N -1.001 107.763 108.800 -0.060 0.000 2.572 70 G HA2 0.544 4.504 3.960 0.000 0.000 0.261 70 G HA3 0.544 4.504 3.960 0.000 0.000 0.261 70 G C -0.141 174.745 174.900 -0.023 0.000 1.197 70 G CA -0.577 44.492 45.100 -0.052 0.000 0.870 70 G HN 0.692 nan 8.290 nan 0.000 0.548 71 I N 0.463 121.001 120.570 -0.053 0.000 2.378 71 I HA 0.355 4.526 4.170 0.000 0.000 0.291 71 I C -0.051 176.029 176.117 -0.061 0.000 0.992 71 I CA -0.584 60.684 61.300 -0.053 0.000 1.154 71 I CB 1.829 39.743 38.000 -0.144 0.000 1.315 71 I HN 0.343 nan 8.210 nan 0.000 0.448 72 R N 5.141 125.677 120.500 0.059 0.000 2.445 72 R HA 0.417 4.758 4.340 0.000 0.000 0.308 72 R C -1.663 174.853 176.300 0.360 0.000 0.961 72 R CA -0.662 55.517 56.100 0.132 0.000 0.862 72 R CB 1.815 32.181 30.300 0.109 0.000 1.144 72 R HN 0.423 nan 8.270 nan 0.000 0.447 73 W N 3.744 125.085 121.300 0.068 0.000 2.318 73 W HA 0.335 4.995 4.660 0.000 0.000 0.315 73 W C 0.003 176.669 176.519 0.245 0.000 1.033 73 W CA -0.248 57.163 57.345 0.110 0.000 1.275 73 W CB 0.641 30.150 29.460 0.082 0.000 1.250 73 W HN 0.434 nan 8.180 nan 0.000 0.421 74 H N 4.674 123.907 119.070 0.271 0.000 3.079 74 H HA 0.214 4.770 4.556 0.000 0.000 0.356 74 H C -1.943 173.473 175.328 0.148 0.000 1.221 74 H CA -1.618 54.569 56.048 0.233 0.000 1.185 74 H CB 3.100 32.953 29.762 0.152 0.000 1.882 74 H HN 0.018 nan 8.280 nan 0.000 0.543 75 P HA 0.021 nan 4.420 nan 0.000 0.227 75 P C 0.241 177.732 177.300 0.318 0.000 1.161 75 P CA 0.815 64.051 63.100 0.227 0.000 0.788 75 P CB 0.684 32.440 31.700 0.093 0.000 0.822 76 E N -0.355 120.190 120.200 0.575 0.000 2.411 76 E HA 0.101 4.451 4.350 0.000 0.000 0.204 76 E C 0.094 176.715 176.600 0.036 0.000 1.059 76 E CA -0.202 56.312 56.400 0.191 0.000 1.112 76 E CB -0.109 29.642 29.700 0.084 0.000 1.168 76 E HN 0.157 nan 8.360 nan 0.000 0.445 77 E N 0.931 121.213 120.200 0.136 0.000 2.349 77 E HA 0.228 4.578 4.350 0.000 0.000 0.265 77 E C -0.473 176.206 176.600 0.133 0.000 1.064 77 E CA -0.154 56.311 56.400 0.108 0.000 0.886 77 E CB 0.777 30.612 29.700 0.225 0.000 1.036 77 E HN 0.085 nan 8.360 nan 0.000 0.413 78 T N 1.581 116.175 114.554 0.066 0.000 2.923 78 T HA 0.198 4.548 4.350 0.000 0.000 0.311 78 T C 0.436 175.003 174.700 -0.221 0.000 1.183 78 T CA -0.876 61.204 62.100 -0.033 0.000 1.020 78 T CB 0.844 69.683 68.868 -0.049 0.000 1.165 78 T HN 0.335 nan 8.240 nan 0.000 0.482 79 L N 2.359 123.236 121.223 -0.577 0.000 2.089 79 L HA -0.082 4.258 4.340 0.000 0.000 0.213 79 L C 2.510 179.168 176.870 -0.355 0.000 1.079 79 L CA 2.316 56.724 54.840 -0.719 0.000 0.758 79 L CB -1.461 40.147 42.059 -0.752 0.000 0.891 79 L HN 0.904 nan 8.230 nan 0.000 0.433 80 S N -1.798 113.764 115.700 -0.229 0.000 2.382 80 S HA -0.160 4.310 4.470 0.000 0.000 0.228 80 S C 1.775 176.317 174.600 -0.095 0.000 1.027 80 S CA 1.609 59.734 58.200 -0.124 0.000 0.991 80 S CB -0.746 62.435 63.200 -0.031 0.000 0.823 80 S HN 0.556 nan 8.310 nan 0.000 0.469 81 T N 2.469 116.967 114.554 -0.094 0.000 2.737 81 T HA -0.011 4.339 4.350 0.000 0.000 0.265 81 T C 2.026 176.679 174.700 -0.078 0.000 1.038 81 T CA 1.176 63.234 62.100 -0.070 0.000 1.144 81 T CB -0.537 68.290 68.868 -0.068 0.000 0.866 81 T HN 0.219 nan 8.240 nan 0.000 0.434 82 V N 1.776 121.637 119.914 -0.089 0.000 2.332 82 V HA -0.189 3.931 4.120 0.000 0.000 0.248 82 V C 2.542 178.565 176.094 -0.118 0.000 1.055 82 V CA 1.519 63.783 62.300 -0.059 0.000 1.038 82 V CB -0.526 31.291 31.823 -0.010 0.000 0.651 82 V HN 0.445 nan 8.190 nan 0.000 0.450 83 K N 0.027 120.293 120.400 -0.224 0.000 2.147 83 K HA -0.139 4.181 4.320 0.000 0.000 0.205 83 K C 2.252 178.660 176.600 -0.320 0.000 1.049 83 K CA 1.508 57.570 56.287 -0.374 0.000 0.936 83 K CB -0.326 31.707 32.500 -0.777 0.000 0.722 83 K HN 0.510 nan 8.250 nan 0.000 0.446 84 A N 0.986 123.724 122.820 -0.136 0.000 1.898 84 A HA -0.049 4.271 4.320 0.000 0.000 0.214 84 A C 2.068 179.688 177.584 0.061 0.000 1.183 84 A CA 0.893 52.979 52.037 0.081 0.000 0.622 84 A CB -0.342 18.735 19.000 0.128 0.000 0.824 84 A HN 0.128 nan 8.150 nan 0.000 0.444 85 L N -0.655 120.556 121.223 -0.021 0.000 2.217 85 L HA -0.046 4.294 4.340 0.000 0.000 0.211 85 L C 2.915 179.770 176.870 -0.025 0.000 1.107 85 L CA 0.860 55.702 54.840 0.003 0.000 0.783 85 L CB -0.391 41.645 42.059 -0.038 0.000 0.919 85 L HN 0.374 nan 8.230 nan 0.000 0.442 86 A N 0.166 122.916 122.820 -0.117 0.000 1.933 86 A HA -0.120 4.200 4.320 0.000 0.000 0.218 86 A C 2.545 179.854 177.584 -0.458 0.000 1.175 86 A CA 1.617 53.543 52.037 -0.184 0.000 0.628 86 A CB -0.612 18.332 19.000 -0.093 0.000 0.814 86 A HN 0.368 nan 8.150 nan 0.000 0.444 87 A N -1.434 120.965 122.820 -0.702 0.000 1.898 87 A HA -0.138 4.183 4.320 0.000 0.000 0.216 87 A C 2.111 179.122 177.584 -0.954 0.000 1.181 87 A CA 1.116 52.447 52.037 -1.177 0.000 0.620 87 A CB -0.810 17.732 19.000 -0.764 0.000 0.819 87 A HN 0.771 nan 8.150 nan 0.000 0.442 88 W N -0.200 120.776 121.300 -0.540 0.000 2.333 88 W HA -0.206 4.455 4.660 0.000 0.000 0.316 88 W C 2.292 178.542 176.519 -0.449 0.000 1.215 88 W CA 1.868 58.969 57.345 -0.406 0.000 1.278 88 W CB -0.362 28.982 29.460 -0.194 0.000 1.154 88 W HN 0.262 nan 8.180 nan 0.000 0.486 89 M N 0.084 119.576 119.600 -0.181 0.000 2.106 89 M HA -0.193 4.287 4.480 0.000 0.000 0.259 89 M C 1.808 177.929 176.300 -0.298 0.000 1.068 89 M CA 2.064 57.260 55.300 -0.173 0.000 1.100 89 M CB -1.882 30.641 32.600 -0.128 0.000 1.351 89 M HN -0.102 nan 8.290 nan 0.000 0.404 90 T N -0.920 113.332 114.554 -0.504 0.000 2.778 90 T HA -0.211 4.139 4.350 0.000 0.000 0.269 90 T C 1.430 175.790 174.700 -0.567 0.000 1.050 90 T CA 1.605 63.346 62.100 -0.600 0.000 1.137 90 T CB -0.463 67.850 68.868 -0.925 0.000 0.860 90 T HN 0.591 nan 8.240 nan 0.000 0.468 91 W N 0.977 122.052 121.300 -0.374 0.000 2.737 91 W HA 0.314 4.974 4.660 0.000 0.000 0.262 91 W C 2.433 178.761 176.519 -0.319 0.000 1.282 91 W CA -0.529 56.519 57.345 -0.495 0.000 1.386 91 W CB 0.046 28.878 29.460 -1.047 0.000 1.099 91 W HN 0.109 nan 8.180 nan 0.000 0.621 92 K N 1.007 121.329 120.400 -0.131 0.000 2.025 92 K HA -0.155 4.165 4.320 0.000 0.000 0.207 92 K C 2.168 178.811 176.600 0.071 0.000 1.049 92 K CA 2.232 58.565 56.287 0.078 0.000 0.933 92 K CB -0.368 32.166 32.500 0.057 0.000 0.714 92 K HN 0.079 nan 8.250 nan 0.000 0.438 93 T N -1.031 113.530 114.554 0.012 0.000 2.777 93 T HA -0.046 4.304 4.350 0.000 0.000 0.266 93 T C 2.037 176.751 174.700 0.024 0.000 1.040 93 T CA 1.008 63.120 62.100 0.021 0.000 1.141 93 T CB -0.427 68.465 68.868 0.041 0.000 0.868 93 T HN 0.234 nan 8.240 nan 0.000 0.444 94 A N 0.951 123.801 122.820 0.051 0.000 1.898 94 A HA 0.085 4.405 4.320 0.000 0.000 0.216 94 A C 2.630 180.257 177.584 0.071 0.000 1.181 94 A CA 1.410 53.490 52.037 0.071 0.000 0.620 94 A CB -1.203 17.875 19.000 0.131 0.000 0.819 94 A HN 0.377 nan 8.150 nan 0.000 0.442 95 V N -0.591 119.383 119.914 0.101 0.000 2.427 95 V HA -0.203 3.918 4.120 0.000 0.000 0.248 95 V C 2.361 178.487 176.094 0.053 0.000 1.051 95 V CA 2.253 64.606 62.300 0.088 0.000 1.048 95 V CB -0.398 31.503 31.823 0.130 0.000 0.666 95 V HN 0.510 nan 8.190 nan 0.000 0.456 96 M N -0.672 118.955 119.600 0.046 0.000 2.394 96 M HA 0.056 4.536 4.480 0.000 0.000 0.264 96 M C 1.188 177.474 176.300 -0.023 0.000 1.073 96 M CA 1.213 56.521 55.300 0.013 0.000 1.111 96 M CB -1.227 31.371 32.600 -0.002 0.000 1.401 96 M HN 0.575 nan 8.290 nan 0.000 0.448 97 D N 0.408 120.793 120.400 -0.026 0.000 2.846 97 D HA -0.140 4.500 4.640 0.000 0.000 0.231 97 D C -0.954 175.256 176.300 -0.150 0.000 1.102 97 D CA 0.229 54.200 54.000 -0.050 0.000 0.744 97 D CB -1.145 39.645 40.800 -0.017 0.000 1.092 97 D HN 0.261 nan 8.370 nan 0.000 0.437 98 L N -0.031 121.069 121.223 -0.204 0.000 2.360 98 L HA 0.479 4.819 4.340 0.000 0.000 0.271 98 L C -1.316 175.346 176.870 -0.348 0.000 1.057 98 L CA -1.836 52.736 54.840 -0.446 0.000 0.803 98 L CB 0.968 42.797 42.059 -0.383 0.000 1.207 98 L HN -0.133 nan 8.230 nan 0.000 0.445 99 P HA 0.121 nan 4.420 nan 0.000 0.237 99 P C -1.203 175.905 177.300 -0.320 0.000 1.723 99 P CA 0.380 63.308 63.100 -0.287 0.000 0.882 99 P CB -0.298 31.301 31.700 -0.170 0.000 1.810 100 Y N -0.466 119.772 120.300 -0.103 0.000 2.633 100 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 100 Y C 1.237 177.118 175.900 -0.032 0.000 1.045 100 Y CA -0.938 57.100 58.100 -0.104 0.000 1.098 100 Y CB 1.053 39.408 38.460 -0.174 0.000 1.296 100 Y HN -0.051 nan 8.280 nan 0.000 0.494 101 G N -0.830 108.096 108.800 0.210 0.000 2.795 101 G HA2 0.566 4.526 3.960 0.000 0.000 0.267 101 G HA3 0.566 4.526 3.960 0.000 0.000 0.267 101 G C -0.809 174.122 174.900 0.053 0.000 1.362 101 G CA -0.734 44.460 45.100 0.157 0.000 1.048 101 G HN 0.821 nan 8.290 nan 0.000 0.547 102 G N -1.699 107.120 108.800 0.031 0.000 2.461 102 G HA2 0.691 4.651 3.960 0.000 0.000 0.323 102 G HA3 0.691 4.651 3.960 0.000 0.000 0.323 102 G C -0.365 174.540 174.900 0.008 0.000 1.229 102 G CA 0.106 45.170 45.100 -0.060 0.000 0.941 102 G HN 1.101 nan 8.290 nan 0.000 0.477 103 G N -0.144 108.636 108.800 -0.033 0.000 2.682 103 G HA2 0.702 4.662 3.960 0.000 0.000 0.290 103 G HA3 0.702 4.662 3.960 0.000 0.000 0.290 103 G C -1.585 173.308 174.900 -0.012 0.000 1.425 103 G CA -0.731 44.377 45.100 0.013 0.000 0.807 103 G HN 0.732 nan 8.290 nan 0.000 0.482 104 K N -1.627 118.788 120.400 0.026 0.000 2.642 104 K HA 0.680 5.000 4.320 0.000 0.000 0.290 104 K C -0.549 176.111 176.600 0.100 0.000 1.006 104 K CA -0.005 56.303 56.287 0.035 0.000 0.869 104 K CB 2.004 34.512 32.500 0.013 0.000 1.499 104 K HN 1.271 nan 8.250 nan 0.000 0.403 105 G N -0.431 108.445 108.800 0.126 0.000 2.695 105 G HA2 0.755 4.715 3.960 0.000 0.000 0.290 105 G HA3 0.755 4.715 3.960 0.000 0.000 0.290 105 G C -1.210 173.813 174.900 0.204 0.000 1.410 105 G CA -0.488 44.747 45.100 0.225 0.000 0.844 105 G HN 0.756 nan 8.290 nan 0.000 0.478 106 G N -1.643 107.312 108.800 0.258 0.000 2.703 106 G HA2 0.651 4.612 3.960 0.000 0.000 0.294 106 G HA3 0.651 4.612 3.960 0.000 0.000 0.294 106 G C -1.900 173.056 174.900 0.094 0.000 1.451 106 G CA -0.372 44.867 45.100 0.232 0.000 0.869 106 G HN 1.127 nan 8.290 nan 0.000 0.516 107 V N 1.056 121.016 119.914 0.076 0.000 2.789 107 V HA 0.491 4.612 4.120 0.000 0.000 0.311 107 V C -0.248 175.805 176.094 -0.067 0.000 1.073 107 V CA -0.698 61.512 62.300 -0.151 0.000 0.921 107 V CB 2.066 33.633 31.823 -0.427 0.000 1.009 107 V HN 0.695 nan 8.190 nan 0.000 0.426 108 I N 4.800 125.336 120.570 -0.057 0.000 2.281 108 I HA 0.521 4.692 4.170 0.000 0.000 0.293 108 I C -0.087 176.066 176.117 0.060 0.000 1.085 108 I CA 0.031 61.365 61.300 0.056 0.000 1.257 108 I CB 0.278 38.330 38.000 0.086 0.000 1.430 108 I HN 0.867 nan 8.210 nan 0.000 0.489 109 C N 2.662 121.982 119.300 0.034 0.000 3.303 109 C HA 0.467 4.927 4.460 0.000 0.000 0.340 109 C C -0.907 174.086 174.990 0.004 0.000 1.274 109 C CA -1.109 57.941 59.018 0.055 0.000 1.234 109 C CB 1.505 29.154 27.740 -0.152 0.000 1.532 109 C HN 0.662 nan 8.230 nan 0.000 0.483 110 N N 2.246 120.953 118.700 0.011 0.000 2.589 110 N HA 0.503 5.243 4.740 0.000 0.000 0.232 110 N C -1.098 174.367 175.510 -0.076 0.000 1.015 110 N CA -2.253 50.775 53.050 -0.037 0.000 0.931 110 N CB 1.229 39.699 38.487 -0.030 0.000 1.150 110 N HN 0.570 nan 8.380 nan 0.000 0.512 111 P HA -0.160 nan 4.420 nan 0.000 0.215 111 P C 0.957 178.173 177.300 -0.141 0.000 1.153 111 P CA 1.142 64.189 63.100 -0.088 0.000 0.853 111 P CB 0.501 32.117 31.700 -0.140 0.000 0.788 112 K N 0.272 120.526 120.400 -0.245 0.000 2.173 112 K HA -0.174 4.146 4.320 0.000 0.000 0.207 112 K C 1.351 177.895 176.600 -0.093 0.000 1.046 112 K CA 1.406 57.579 56.287 -0.190 0.000 0.929 112 K CB -0.513 31.865 32.500 -0.203 0.000 0.720 112 K HN 0.340 nan 8.250 nan 0.000 0.453 113 E N -0.752 119.408 120.200 -0.066 0.000 2.496 113 E HA 0.176 4.527 4.350 0.000 0.000 0.202 113 E C -0.473 176.115 176.600 -0.020 0.000 1.021 113 E CA -0.151 56.228 56.400 -0.035 0.000 1.015 113 E CB 0.388 30.073 29.700 -0.025 0.000 1.102 113 E HN 0.131 nan 8.360 nan 0.000 0.452 114 M N 1.474 121.060 119.600 -0.023 0.000 2.383 114 M HA 0.263 4.743 4.480 0.000 0.000 0.325 114 M C -0.067 176.235 176.300 0.003 0.000 1.092 114 M CA -0.788 54.505 55.300 -0.011 0.000 0.961 114 M CB 2.025 34.611 32.600 -0.024 0.000 1.672 114 M HN 0.027 nan 8.290 nan 0.000 0.438 115 S N 0.673 116.374 115.700 0.001 0.000 2.603 115 S HA 0.152 4.622 4.470 0.000 0.000 0.268 115 S C 0.470 175.084 174.600 0.024 0.000 1.317 115 S CA -0.593 57.612 58.200 0.009 0.000 1.012 115 S CB 0.834 64.032 63.200 -0.004 0.000 0.926 115 S HN 0.707 nan 8.310 nan 0.000 0.539 116 D N 1.230 121.660 120.400 0.050 0.000 2.149 116 D HA -0.126 4.514 4.640 0.000 0.000 0.194 116 D C 2.023 178.304 176.300 -0.033 0.000 1.001 116 D CA 1.306 55.365 54.000 0.099 0.000 0.849 116 D CB -0.086 40.795 40.800 0.135 0.000 0.939 116 D HN 0.439 nan 8.370 nan 0.000 0.449 117 R N 0.513 120.969 120.500 -0.073 0.000 2.090 117 R HA -0.009 4.331 4.340 0.000 0.000 0.228 117 R C 2.229 178.434 176.300 -0.158 0.000 1.110 117 R CA 0.615 56.621 56.100 -0.156 0.000 0.973 117 R CB -0.499 29.740 30.300 -0.101 0.000 0.869 117 R HN 0.420 nan 8.270 nan 0.000 0.440 118 E N 0.775 120.920 120.200 -0.091 0.000 2.047 118 E HA -0.133 4.217 4.350 0.000 0.000 0.191 118 E C 1.876 178.410 176.600 -0.109 0.000 0.987 118 E CA 1.138 57.484 56.400 -0.090 0.000 0.799 118 E CB 0.095 29.761 29.700 -0.057 0.000 0.752 118 E HN 0.294 nan 8.360 nan 0.000 0.449 119 K N 0.708 121.089 120.400 -0.031 0.000 2.097 119 K HA -0.198 4.122 4.320 0.000 0.000 0.206 119 K C 2.121 178.776 176.600 0.091 0.000 1.049 119 K CA 1.085 57.454 56.287 0.137 0.000 0.933 119 K CB -0.135 32.571 32.500 0.344 0.000 0.717 119 K HN 0.168 nan 8.250 nan 0.000 0.442 120 E N 1.525 121.555 120.200 -0.284 0.000 2.106 120 E HA -0.145 4.205 4.350 0.000 0.000 0.192 120 E C 2.043 178.467 176.600 -0.294 0.000 0.984 120 E CA 0.733 56.734 56.400 -0.665 0.000 0.806 120 E CB 0.185 29.050 29.700 -1.391 0.000 0.750 120 E HN 0.245 nan 8.360 nan 0.000 0.458 121 R N 0.111 120.477 120.500 -0.224 0.000 2.152 121 R HA -0.141 4.199 4.340 0.000 0.000 0.232 121 R C 2.396 178.650 176.300 -0.077 0.000 1.117 121 R CA 0.659 56.678 56.100 -0.136 0.000 0.981 121 R CB -0.252 29.975 30.300 -0.122 0.000 0.870 121 R HN 0.188 nan 8.270 nan 0.000 0.451 122 L N 0.770 121.948 121.223 -0.076 0.000 2.049 122 L HA 0.028 4.368 4.340 0.000 0.000 0.203 122 L C 2.337 179.321 176.870 0.190 0.000 1.074 122 L CA 1.765 56.548 54.840 -0.095 0.000 0.749 122 L CB -0.834 41.002 42.059 -0.372 0.000 0.907 122 L HN 0.087 nan 8.230 nan 0.000 0.439 123 A N -0.193 122.846 122.820 0.365 0.000 1.892 123 A HA -0.267 4.053 4.320 0.000 0.000 0.218 123 A C 2.414 180.164 177.584 0.277 0.000 1.188 123 A CA 2.116 54.372 52.037 0.365 0.000 0.631 123 A CB -0.612 18.589 19.000 0.335 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.447 124 R N -1.206 119.391 120.500 0.162 0.000 2.081 124 R HA -0.096 4.245 4.340 0.000 0.000 0.235 124 R C 2.435 178.810 176.300 0.124 0.000 1.131 124 R CA 1.151 57.323 56.100 0.120 0.000 0.960 124 R CB -0.693 29.624 30.300 0.027 0.000 0.856 124 R HN 0.542 nan 8.270 nan 0.000 0.436 125 G N 0.315 109.178 108.800 0.106 0.000 2.422 125 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 125 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 125 G C 1.164 176.157 174.900 0.155 0.000 1.146 125 G CA 0.452 45.609 45.100 0.094 0.000 0.769 125 G HN 0.259 nan 8.290 nan 0.000 0.547 126 Y N 1.521 121.866 120.300 0.074 0.000 2.014 126 Y HA -0.225 4.325 4.550 0.000 0.000 0.270 126 Y C 2.948 178.913 175.900 0.107 0.000 1.145 126 Y CA 1.738 59.895 58.100 0.095 0.000 1.106 126 Y CB -0.778 37.775 38.460 0.156 0.000 0.968 126 Y HN 0.034 nan 8.280 nan 0.000 0.484 127 V N 0.997 121.005 119.914 0.156 0.000 2.250 127 V HA -0.404 3.716 4.120 0.000 0.000 0.250 127 V C 2.389 178.550 176.094 0.113 0.000 1.060 127 V CA 2.586 64.951 62.300 0.108 0.000 1.030 127 V CB -0.751 31.202 31.823 0.215 0.000 0.643 127 V HN 0.391 nan 8.190 nan 0.000 0.445 128 R N -0.146 120.410 120.500 0.093 0.000 2.249 128 R HA -0.084 4.256 4.340 0.000 0.000 0.230 128 R C 2.136 178.468 176.300 0.053 0.000 1.121 128 R CA 1.240 57.372 56.100 0.053 0.000 0.997 128 R CB -0.375 29.941 30.300 0.027 0.000 0.867 128 R HN 0.605 nan 8.270 nan 0.000 0.465 129 A N 1.124 123.961 122.820 0.028 0.000 1.942 129 A HA 0.049 4.370 4.320 0.000 0.000 0.209 129 A C 1.850 179.417 177.584 -0.028 0.000 1.214 129 A CA 0.300 52.338 52.037 0.002 0.000 0.686 129 A CB 0.063 19.060 19.000 -0.005 0.000 0.871 129 A HN 0.342 nan 8.150 nan 0.000 0.460 130 I N -3.749 116.743 120.570 -0.130 0.000 3.891 130 I HA 0.290 4.460 4.170 0.000 0.000 0.331 130 I C 1.638 177.722 176.117 -0.055 0.000 1.406 130 I CA -0.186 61.028 61.300 -0.143 0.000 1.139 130 I CB -0.236 37.566 38.000 -0.331 0.000 1.056 130 I HN 0.241 nan 8.210 nan 0.000 0.399 131 Y N 2.849 123.115 120.300 -0.056 0.000 2.069 131 Y HA -0.346 4.204 4.550 0.000 0.000 0.278 131 Y C 2.005 177.931 175.900 0.043 0.000 1.175 131 Y CA 2.144 60.262 58.100 0.030 0.000 1.134 131 Y CB -0.412 38.084 38.460 0.060 0.000 0.965 131 Y HN 0.361 nan 8.280 nan 0.000 0.498 132 D N -0.257 120.071 120.400 -0.120 0.000 2.271 132 D HA -0.143 4.497 4.640 0.000 0.000 0.207 132 D C 1.796 177.964 176.300 -0.220 0.000 0.983 132 D CA 1.881 55.764 54.000 -0.195 0.000 0.878 132 D CB -0.240 40.564 40.800 0.007 0.000 0.920 132 D HN 0.504 nan 8.370 nan 0.000 0.479 133 V N -1.215 118.585 119.914 -0.190 0.000 3.483 133 V HA 0.244 4.364 4.120 0.000 0.000 0.301 133 V C 0.631 176.610 176.094 -0.193 0.000 1.389 133 V CA -0.471 61.727 62.300 -0.170 0.000 1.101 133 V CB -0.740 31.014 31.823 -0.115 0.000 0.971 133 V HN -0.001 nan 8.190 nan 0.000 0.434 134 I N -0.427 120.001 120.570 -0.235 0.000 2.530 134 I HA 0.961 5.131 4.170 0.000 0.000 0.297 134 I C -0.233 175.737 176.117 -0.244 0.000 1.011 134 I CA -0.545 60.615 61.300 -0.233 0.000 1.107 134 I CB 1.903 39.759 38.000 -0.240 0.000 1.285 134 I HN 0.134 nan 8.210 nan 0.000 0.436 135 S N 3.789 119.369 115.700 -0.200 0.000 2.615 135 S HA 0.556 5.026 4.470 0.000 0.000 0.268 135 S C -2.665 171.862 174.600 -0.121 0.000 1.146 135 S CA -0.853 57.291 58.200 -0.092 0.000 0.818 135 S CB 1.541 64.774 63.200 0.054 0.000 1.111 135 S HN 0.439 nan 8.310 nan 0.000 0.465 136 P HA 0.177 nan 4.420 nan 0.000 0.242 136 P C -0.069 177.120 177.300 -0.185 0.000 1.197 136 P CA 0.819 63.804 63.100 -0.191 0.000 0.765 136 P CB -0.246 31.198 31.700 -0.426 0.000 0.936 137 Y N -2.561 117.868 120.300 0.214 0.000 2.471 137 Y HA 0.191 4.741 4.550 0.000 0.000 0.249 137 Y C 1.949 177.893 175.900 0.073 0.000 1.116 137 Y CA 0.406 58.627 58.100 0.201 0.000 1.240 137 Y CB -0.479 38.068 38.460 0.145 0.000 1.251 137 Y HN -0.129 nan 8.280 nan 0.000 0.527 138 T N -1.394 113.221 114.554 0.101 0.000 3.146 138 T HA 0.091 4.442 4.350 0.000 0.000 0.235 138 T C -0.325 174.313 174.700 -0.103 0.000 0.985 138 T CA 0.675 62.739 62.100 -0.059 0.000 1.265 138 T CB 0.201 68.996 68.868 -0.121 0.000 0.946 138 T HN -0.046 nan 8.240 nan 0.000 0.418 139 D N 0.078 120.408 120.400 -0.118 0.000 2.936 139 D HA 0.415 5.055 4.640 0.000 0.000 0.238 139 D C -1.713 174.492 176.300 -0.159 0.000 1.248 139 D CA -0.566 53.355 54.000 -0.131 0.000 0.903 139 D CB 0.957 41.686 40.800 -0.119 0.000 1.544 139 D HN 0.152 nan 8.370 nan 0.000 0.543 140 I N 5.105 125.551 120.570 -0.207 0.000 2.428 140 I HA 0.347 4.517 4.170 0.000 0.000 0.279 140 I C -2.133 173.867 176.117 -0.195 0.000 1.040 140 I CA -1.868 59.302 61.300 -0.217 0.000 1.171 140 I CB 1.477 39.286 38.000 -0.317 0.000 1.312 140 I HN 0.146 nan 8.210 nan 0.000 0.470 141 P HA 0.406 nan 4.420 nan 0.000 0.280 141 P C -0.521 176.721 177.300 -0.096 0.000 1.278 141 P CA -0.309 62.742 63.100 -0.082 0.000 0.787 141 P CB 0.719 32.414 31.700 -0.008 0.000 1.163 142 A N -1.209 121.561 122.820 -0.084 0.000 2.586 142 A HA 0.655 4.975 4.320 0.000 0.000 0.290 142 A C -2.950 174.570 177.584 -0.106 0.000 1.086 142 A CA -1.305 50.676 52.037 -0.094 0.000 0.665 142 A CB 0.708 19.651 19.000 -0.095 0.000 1.279 142 A HN 0.339 nan 8.150 nan 0.000 0.423 143 P HA 0.448 nan 4.420 nan 0.000 0.279 143 P C -0.839 176.393 177.300 -0.113 0.000 1.239 143 P CA 0.611 63.625 63.100 -0.144 0.000 0.789 143 P CB 1.604 33.221 31.700 -0.139 0.000 0.933 144 D N 0.857 121.183 120.400 -0.123 0.000 3.035 144 D HA 0.216 4.856 4.640 0.000 0.000 0.248 144 D C -0.610 175.640 176.300 -0.082 0.000 1.260 144 D CA -0.591 53.359 54.000 -0.083 0.000 1.058 144 D CB 0.726 41.493 40.800 -0.055 0.000 1.262 144 D HN -0.037 nan 8.370 nan 0.000 0.633 145 V N 2.388 122.259 119.914 -0.072 0.000 2.475 145 V HA -0.016 4.105 4.120 0.000 0.000 0.292 145 V C -0.318 175.739 176.094 -0.061 0.000 1.003 145 V CA 0.886 63.102 62.300 -0.141 0.000 1.120 145 V CB -0.690 31.049 31.823 -0.140 0.000 0.937 145 V HN 0.614 nan 8.190 nan 0.000 0.476 146 Y N 2.208 122.527 120.300 0.031 0.000 4.729 146 Y HA -0.194 4.356 4.550 0.000 0.000 0.239 146 Y C 0.890 176.742 175.900 -0.080 0.000 1.043 146 Y CA 0.753 58.876 58.100 0.038 0.000 2.045 146 Y CB -2.415 36.131 38.460 0.142 0.000 1.599 146 Y HN 0.854 nan 8.280 nan 0.000 0.655 147 T N -1.089 113.429 114.554 -0.061 0.000 2.908 147 T HA 0.813 5.164 4.350 0.000 0.000 0.290 147 T C -0.043 174.549 174.700 -0.180 0.000 1.034 147 T CA -0.088 61.840 62.100 -0.287 0.000 1.010 147 T CB 3.314 71.893 68.868 -0.481 0.000 1.068 147 T HN 0.328 nan 8.240 nan 0.000 0.481 148 N N -0.190 118.380 118.700 -0.217 0.000 3.364 148 N HA 0.497 5.237 4.740 0.000 0.000 0.294 148 N C -2.812 172.571 175.510 -0.210 0.000 1.562 148 N CA -1.822 51.127 53.050 -0.169 0.000 0.862 148 N CB 0.021 38.428 38.487 -0.132 0.000 1.691 148 N HN 0.229 nan 8.380 nan 0.000 0.572 149 P HA -0.146 nan 4.420 nan 0.000 0.221 149 P C 0.998 178.111 177.300 -0.313 0.000 1.145 149 P CA 1.391 64.364 63.100 -0.212 0.000 0.795 149 P CB 0.289 31.889 31.700 -0.167 0.000 0.775 150 Q N -0.287 119.274 119.800 -0.399 0.000 2.096 150 Q HA -0.035 4.305 4.340 0.000 0.000 0.197 150 Q C 1.977 177.449 176.000 -0.880 0.000 0.964 150 Q CA 1.345 56.735 55.803 -0.688 0.000 0.838 150 Q CB -1.085 27.204 28.738 -0.749 0.000 0.906 150 Q HN 0.161 nan 8.270 nan 0.000 0.444 151 I N -0.112 120.132 120.570 -0.543 0.000 2.226 151 I HA -0.267 3.903 4.170 0.000 0.000 0.245 151 I C 1.889 177.898 176.117 -0.180 0.000 1.100 151 I CA 0.813 61.949 61.300 -0.272 0.000 1.374 151 I CB -0.197 37.597 38.000 -0.342 0.000 1.057 151 I HN 0.311 nan 8.210 nan 0.000 0.413 152 M N 0.277 119.737 119.600 -0.233 0.000 2.080 152 M HA -0.213 4.267 4.480 0.000 0.000 0.260 152 M C 2.663 178.893 176.300 -0.116 0.000 1.068 152 M CA 2.098 57.308 55.300 -0.150 0.000 1.109 152 M CB -1.569 30.934 32.600 -0.160 0.000 1.342 152 M HN 0.297 nan 8.290 nan 0.000 0.405 153 A N -0.087 122.599 122.820 -0.222 0.000 1.903 153 A HA -0.213 4.107 4.320 0.000 0.000 0.219 153 A C 1.971 179.543 177.584 -0.020 0.000 1.191 153 A CA 1.713 53.628 52.037 -0.203 0.000 0.638 153 A CB -1.119 17.664 19.000 -0.361 0.000 0.823 153 A HN 0.620 nan 8.150 nan 0.000 0.451 154 W N -0.938 120.343 121.300 -0.032 0.000 2.402 154 W HA 0.003 4.663 4.660 0.000 0.000 0.286 154 W C 2.397 178.937 176.519 0.035 0.000 1.221 154 W CA 0.935 58.280 57.345 0.001 0.000 1.257 154 W CB -0.971 28.488 29.460 -0.002 0.000 1.120 154 W HN 0.336 nan 8.180 nan 0.000 0.551 155 M N -0.624 119.123 119.600 0.246 0.000 2.099 155 M HA -0.213 4.267 4.480 0.000 0.000 0.262 155 M C 2.386 178.806 176.300 0.200 0.000 1.067 155 M CA 1.435 56.859 55.300 0.206 0.000 1.124 155 M CB -0.625 32.065 32.600 0.150 0.000 1.353 155 M HN -0.213 nan 8.290 nan 0.000 0.410 156 M N 0.134 119.822 119.600 0.147 0.000 2.117 156 M HA -0.249 4.231 4.480 0.000 0.000 0.262 156 M C 1.303 177.747 176.300 0.239 0.000 1.065 156 M CA 2.165 57.573 55.300 0.180 0.000 1.114 156 M CB -0.770 31.880 32.600 0.083 0.000 1.361 156 M HN 0.231 nan 8.290 nan 0.000 0.408 157 D N -0.113 120.401 120.400 0.190 0.000 2.104 157 D HA -0.253 4.388 4.640 0.000 0.000 0.194 157 D C 1.822 178.219 176.300 0.162 0.000 0.994 157 D CA 1.766 55.873 54.000 0.178 0.000 0.830 157 D CB 0.044 40.951 40.800 0.179 0.000 0.959 157 D HN 0.495 nan 8.370 nan 0.000 0.452 158 E N -1.493 118.810 120.200 0.173 0.000 2.274 158 E HA -0.174 4.176 4.350 0.000 0.000 0.194 158 E C 1.569 178.250 176.600 0.135 0.000 0.996 158 E CA 0.550 57.025 56.400 0.125 0.000 0.840 158 E CB -0.266 29.504 29.700 0.117 0.000 0.772 158 E HN 0.471 nan 8.360 nan 0.000 0.491 159 Y N 1.349 121.715 120.300 0.109 0.000 2.109 159 Y HA -0.087 4.464 4.550 0.000 0.000 0.285 159 Y C 1.885 177.860 175.900 0.124 0.000 1.131 159 Y CA 2.043 60.235 58.100 0.153 0.000 1.121 159 Y CB -0.356 38.208 38.460 0.173 0.000 0.987 159 Y HN 0.039 nan 8.280 nan 0.000 0.495 160 E N -0.768 119.435 120.200 0.006 0.000 2.136 160 E HA -0.258 4.092 4.350 0.000 0.000 0.202 160 E C 1.925 178.468 176.600 -0.094 0.000 1.019 160 E CA 2.191 58.562 56.400 -0.049 0.000 0.819 160 E CB -0.218 29.540 29.700 0.096 0.000 0.739 160 E HN 0.503 nan 8.360 nan 0.000 0.458 161 T N 0.369 114.889 114.554 -0.058 0.000 2.995 161 T HA -0.036 4.315 4.350 0.000 0.000 0.269 161 T C 1.829 176.449 174.700 -0.133 0.000 1.091 161 T CA 0.705 62.765 62.100 -0.066 0.000 1.128 161 T CB 0.052 68.903 68.868 -0.028 0.000 0.891 161 T HN 0.123 nan 8.240 nan 0.000 0.492 162 I N 0.661 121.099 120.570 -0.221 0.000 2.810 162 I HA 0.014 4.185 4.170 0.000 0.000 0.262 162 I C 2.512 178.451 176.117 -0.297 0.000 1.131 162 I CA 0.513 61.608 61.300 -0.342 0.000 1.453 162 I CB -0.153 37.460 38.000 -0.646 0.000 1.161 162 I HN 0.172 nan 8.210 nan 0.000 0.444 163 S N 1.094 116.596 115.700 -0.329 0.000 2.507 163 S HA -0.157 4.313 4.470 0.000 0.000 0.235 163 S C 1.214 175.735 174.600 -0.132 0.000 0.988 163 S CA 0.277 58.337 58.200 -0.235 0.000 0.944 163 S CB -0.134 62.726 63.200 -0.567 0.000 0.762 163 S HN 0.337 nan 8.310 nan 0.000 0.526 164 R N 0.225 120.648 120.500 -0.128 0.000 3.932 164 R HA -0.194 4.147 4.340 0.000 0.000 0.318 164 R C 0.513 176.784 176.300 -0.049 0.000 1.219 164 R CA 1.108 57.165 56.100 -0.071 0.000 0.889 164 R CB -2.752 27.518 30.300 -0.050 0.000 1.309 164 R HN 0.762 nan 8.270 nan 0.000 0.537 165 R N -1.639 118.824 120.500 -0.061 0.000 3.936 165 R HA -0.202 4.138 4.340 0.000 0.000 0.366 165 R C 0.456 176.749 176.300 -0.012 0.000 1.158 165 R CA 1.685 57.767 56.100 -0.029 0.000 0.969 165 R CB -1.140 29.147 30.300 -0.022 0.000 1.504 165 R HN 0.357 nan 8.270 nan 0.000 0.538 166 K N 1.096 121.494 120.400 -0.003 0.000 2.505 166 K HA -0.013 4.307 4.320 0.000 0.000 0.192 166 K C 0.349 176.980 176.600 0.053 0.000 1.025 166 K CA 0.810 57.110 56.287 0.021 0.000 1.086 166 K CB 0.151 32.665 32.500 0.023 0.000 0.840 166 K HN 0.363 nan 8.250 nan 0.000 0.514 167 D N -1.406 119.031 120.400 0.061 0.000 2.664 167 D HA 0.155 4.795 4.640 0.000 0.000 0.292 167 D C -2.899 173.442 176.300 0.068 0.000 1.214 167 D CA -1.741 52.321 54.000 0.105 0.000 0.932 167 D CB 1.202 42.101 40.800 0.165 0.000 1.420 167 D HN -0.305 nan 8.370 nan 0.000 0.471 168 P HA 0.211 nan 4.420 nan 0.000 0.231 168 P C 0.568 177.905 177.300 0.062 0.000 1.811 168 P CA -0.196 62.902 63.100 -0.005 0.000 1.051 168 P CB 0.269 31.933 31.700 -0.059 0.000 1.951 169 S N 0.765 116.547 115.700 0.137 0.000 2.423 169 S HA -0.171 4.299 4.470 0.000 0.000 0.238 169 S C 1.304 176.153 174.600 0.414 0.000 1.028 169 S CA 1.199 59.589 58.200 0.317 0.000 1.000 169 S CB -0.659 62.709 63.200 0.280 0.000 0.797 169 S HN 0.256 nan 8.310 nan 0.000 0.487 170 F N 1.240 121.243 119.950 0.089 0.000 2.259 170 F HA 0.108 4.635 4.527 0.000 0.000 0.298 170 F C 2.475 178.310 175.800 0.058 0.000 1.088 170 F CA 0.349 58.393 58.000 0.074 0.000 1.358 170 F CB -1.289 37.756 39.000 0.076 0.000 1.040 170 F HN 0.276 nan 8.300 nan 0.000 0.505 171 G N -1.049 107.882 108.800 0.220 0.000 2.848 171 G HA2 -0.021 3.939 3.960 0.000 0.000 0.208 171 G HA3 -0.021 3.939 3.960 0.000 0.000 0.208 171 G C 1.618 176.616 174.900 0.164 0.000 1.152 171 G CA 0.525 45.722 45.100 0.161 0.000 0.789 171 G HN 0.281 nan 8.290 nan 0.000 0.531 172 V N -0.266 119.682 119.914 0.056 0.000 3.380 172 V HA 0.453 4.573 4.120 0.000 0.000 0.268 172 V C 0.547 176.563 176.094 -0.129 0.000 1.168 172 V CA 0.787 63.002 62.300 -0.141 0.000 1.156 172 V CB -0.437 31.066 31.823 -0.533 0.000 0.785 172 V HN 0.301 nan 8.190 nan 0.000 0.487 173 I N -1.112 119.439 120.570 -0.031 0.000 2.947 173 I HA 0.379 4.549 4.170 0.000 0.000 0.301 173 I C -0.194 175.912 176.117 -0.018 0.000 1.453 173 I CA 0.061 61.331 61.300 -0.049 0.000 0.984 173 I CB 2.332 40.300 38.000 -0.053 0.000 1.333 173 I HN 0.148 nan 8.210 nan 0.000 0.475 174 T N 0.905 115.432 114.554 -0.044 0.000 2.844 174 T HA 0.660 5.010 4.350 0.000 0.000 0.274 174 T C 0.675 175.338 174.700 -0.061 0.000 0.991 174 T CA -0.058 62.022 62.100 -0.033 0.000 0.983 174 T CB 1.305 70.167 68.868 -0.010 0.000 1.310 174 T HN 1.735 nan 8.240 nan 0.000 0.596 175 G N 0.759 109.528 108.800 -0.052 0.000 2.295 175 G HA2 -0.213 3.747 3.960 0.000 0.000 0.287 175 G HA3 -0.213 3.747 3.960 0.000 0.000 0.287 175 G C -0.159 174.681 174.900 -0.099 0.000 1.055 175 G CA 0.457 45.515 45.100 -0.071 0.000 0.922 175 G HN 0.862 nan 8.290 nan 0.000 0.503 176 K N 0.346 120.688 120.400 -0.098 0.000 2.118 176 K HA 0.469 4.789 4.320 0.000 0.000 0.264 176 K C -2.171 174.342 176.600 -0.146 0.000 1.000 176 K CA -1.962 54.239 56.287 -0.143 0.000 0.929 176 K CB 1.150 33.553 32.500 -0.162 0.000 1.021 176 K HN 0.039 nan 8.250 nan 0.000 0.463 177 P HA 0.058 nan 4.420 nan 0.000 0.276 177 P C -2.198 175.004 177.300 -0.164 0.000 1.230 177 P CA -1.485 61.518 63.100 -0.162 0.000 0.776 177 P CB 0.421 32.009 31.700 -0.186 0.000 0.888 178 P HA -0.210 nan 4.420 nan 0.000 0.218 178 P C 1.291 178.499 177.300 -0.153 0.000 1.146 178 P CA 1.633 64.657 63.100 -0.127 0.000 0.813 178 P CB -0.401 31.246 31.700 -0.089 0.000 0.778 179 S N -0.655 114.960 115.700 -0.142 0.000 2.547 179 S HA -0.028 4.442 4.470 0.000 0.000 0.235 179 S C 1.084 175.580 174.600 -0.173 0.000 0.980 179 S CA 0.914 59.038 58.200 -0.127 0.000 0.941 179 S CB -1.229 61.909 63.200 -0.103 0.000 0.763 179 S HN 0.136 nan 8.310 nan 0.000 0.532 180 V N -3.644 116.101 119.914 -0.282 0.000 2.793 180 V HA 0.817 4.937 4.120 0.000 0.000 0.361 180 V C 0.859 176.433 176.094 -0.867 0.000 1.298 180 V CA -0.428 61.532 62.300 -0.567 0.000 1.343 180 V CB -0.528 30.954 31.823 -0.568 0.000 1.410 180 V HN 0.568 nan 8.190 nan 0.000 0.656 181 G N -0.286 108.275 108.800 -0.398 0.000 2.176 181 G HA2 -0.092 3.868 3.960 0.000 0.000 0.232 181 G HA3 -0.092 3.868 3.960 0.000 0.000 0.232 181 G C 0.657 175.549 174.900 -0.015 0.000 0.986 181 G CA 0.052 45.120 45.100 -0.053 0.000 0.643 181 G HN 1.568 nan 8.290 nan 0.000 0.522 182 G N -0.084 108.634 108.800 -0.136 0.000 2.634 182 G HA2 0.698 4.658 3.960 0.000 0.000 0.255 182 G HA3 0.698 4.658 3.960 0.000 0.000 0.255 182 G C 0.035 174.916 174.900 -0.032 0.000 1.205 182 G CA 0.163 45.214 45.100 -0.082 0.000 0.884 182 G HN 1.624 nan 8.290 nan 0.000 0.549 183 I N -2.193 118.370 120.570 -0.011 0.000 2.865 183 I HA 0.521 4.691 4.170 0.000 0.000 0.302 183 I C 0.027 176.148 176.117 0.007 0.000 1.140 183 I CA -1.038 60.271 61.300 0.014 0.000 1.021 183 I CB 2.246 40.269 38.000 0.039 0.000 1.233 183 I HN 0.235 nan 8.210 nan 0.000 0.427 184 V N 3.417 123.342 119.914 0.019 0.000 3.174 184 V HA 0.105 4.225 4.120 0.000 0.000 0.254 184 V C 2.310 178.419 176.094 0.024 0.000 1.120 184 V CA 1.420 63.729 62.300 0.016 0.000 1.114 184 V CB 0.198 32.032 31.823 0.018 0.000 0.756 184 V HN 0.974 nan 8.190 nan 0.000 0.467 185 A N 1.006 123.857 122.820 0.052 0.000 2.248 185 A HA -0.169 4.151 4.320 0.000 0.000 0.210 185 A C 2.192 179.799 177.584 0.039 0.000 1.174 185 A CA 1.324 53.400 52.037 0.065 0.000 0.750 185 A CB -0.626 18.450 19.000 0.127 0.000 0.780 185 A HN 0.645 nan 8.150 nan 0.000 0.478 186 R N -0.763 119.749 120.500 0.019 0.000 2.307 186 R HA 0.113 4.453 4.340 0.000 0.000 0.199 186 R C 1.445 177.714 176.300 -0.052 0.000 1.000 186 R CA 1.061 57.160 56.100 -0.002 0.000 1.023 186 R CB -0.378 29.922 30.300 0.001 0.000 0.908 186 R HN 0.494 nan 8.270 nan 0.000 0.473 187 M N 1.502 121.048 119.600 -0.089 0.000 2.123 187 M HA -0.077 4.404 4.480 0.000 0.000 0.263 187 M C 0.623 176.694 176.300 -0.382 0.000 1.069 187 M CA 1.809 57.012 55.300 -0.161 0.000 1.133 187 M CB 0.001 32.523 32.600 -0.129 0.000 1.356 187 M HN 0.210 nan 8.290 nan 0.000 0.415 188 D N -0.257 119.865 120.400 -0.463 0.000 2.501 188 D HA 0.250 4.890 4.640 0.000 0.000 0.226 188 D C 1.186 177.337 176.300 -0.249 0.000 1.198 188 D CA 0.211 53.858 54.000 -0.588 0.000 0.830 188 D CB -0.297 40.067 40.800 -0.726 0.000 1.014 188 D HN 0.130 nan 8.370 nan 0.000 0.496 189 A N 0.810 123.550 122.820 -0.133 0.000 1.851 189 A HA -0.214 4.106 4.320 0.000 0.000 0.216 189 A C 2.218 179.781 177.584 -0.035 0.000 1.195 189 A CA 2.229 54.245 52.037 -0.036 0.000 0.622 189 A CB -1.190 17.813 19.000 0.005 0.000 0.831 189 A HN 0.292 nan 8.150 nan 0.000 0.444 190 T N 0.050 114.579 114.554 -0.041 0.000 2.684 190 T HA -0.072 4.278 4.350 0.000 0.000 0.267 190 T C 2.135 176.810 174.700 -0.042 0.000 1.036 190 T CA 1.957 64.043 62.100 -0.023 0.000 1.148 190 T CB -0.421 68.442 68.868 -0.010 0.000 0.863 190 T HN 0.622 nan 8.240 nan 0.000 0.436 191 A N 1.256 124.037 122.820 -0.065 0.000 1.970 191 A HA 0.079 4.399 4.320 0.000 0.000 0.216 191 A C 2.193 179.697 177.584 -0.134 0.000 1.170 191 A CA 1.556 53.549 52.037 -0.073 0.000 0.645 191 A CB -0.397 18.581 19.000 -0.036 0.000 0.816 191 A HN 0.414 nan 8.150 nan 0.000 0.447 192 R N 0.162 120.568 120.500 -0.157 0.000 2.092 192 R HA -0.002 4.338 4.340 0.000 0.000 0.231 192 R C 2.004 178.073 176.300 -0.384 0.000 1.119 192 R CA 2.046 58.005 56.100 -0.235 0.000 0.970 192 R CB -1.054 29.167 30.300 -0.131 0.000 0.864 192 R HN 0.300 nan 8.270 nan 0.000 0.440 193 G N -0.273 108.441 108.800 -0.142 0.000 2.394 193 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 193 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 193 G C 1.589 176.449 174.900 -0.067 0.000 1.165 193 G CA 0.548 45.647 45.100 -0.003 0.000 0.784 193 G HN 0.477 nan 8.290 nan 0.000 0.535 194 A N 1.573 124.329 122.820 -0.107 0.000 1.902 194 A HA -0.057 4.263 4.320 0.000 0.000 0.217 194 A C 2.735 180.205 177.584 -0.191 0.000 1.181 194 A CA 2.534 54.508 52.037 -0.106 0.000 0.623 194 A CB -0.812 18.139 19.000 -0.082 0.000 0.818 194 A HN 0.603 nan 8.150 nan 0.000 0.443 195 S N -0.671 114.853 115.700 -0.293 0.000 2.374 195 S HA -0.264 4.206 4.470 0.000 0.000 0.227 195 S C 1.813 176.166 174.600 -0.412 0.000 1.037 195 S CA 1.697 59.663 58.200 -0.390 0.000 1.024 195 S CB -0.888 62.095 63.200 -0.361 0.000 0.861 195 S HN 0.560 nan 8.310 nan 0.000 0.456 196 Y N 3.255 123.469 120.300 -0.143 0.000 2.224 196 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 196 Y C 3.261 179.011 175.900 -0.250 0.000 1.146 196 Y CA 0.858 58.880 58.100 -0.131 0.000 1.182 196 Y CB -1.775 36.674 38.460 -0.017 0.000 0.983 196 Y HN 0.546 nan 8.280 nan 0.000 0.524 197 T N -2.947 111.534 114.554 -0.122 0.000 2.777 197 T HA -0.117 4.233 4.350 0.000 0.000 0.266 197 T C 2.040 176.449 174.700 -0.486 0.000 1.040 197 T CA 1.315 63.209 62.100 -0.344 0.000 1.141 197 T CB -1.096 67.690 68.868 -0.136 0.000 0.868 197 T HN 0.114 nan 8.240 nan 0.000 0.444 198 V N 2.153 121.868 119.914 -0.332 0.000 2.295 198 V HA -0.175 3.945 4.120 0.000 0.000 0.246 198 V C 2.959 178.835 176.094 -0.363 0.000 1.049 198 V CA 2.132 64.243 62.300 -0.315 0.000 1.024 198 V CB -0.855 30.796 31.823 -0.287 0.000 0.648 198 V HN 0.494 nan 8.190 nan 0.000 0.447 199 R N 0.124 120.387 120.500 -0.395 0.000 2.091 199 R HA -0.190 4.150 4.340 0.000 0.000 0.238 199 R C 2.163 178.299 176.300 -0.274 0.000 1.136 199 R CA 1.772 57.679 56.100 -0.322 0.000 0.959 199 R CB -0.159 29.983 30.300 -0.264 0.000 0.856 199 R HN 0.458 nan 8.270 nan 0.000 0.437 200 E N 0.118 120.055 120.200 -0.438 0.000 2.285 200 E HA -0.043 4.308 4.350 0.000 0.000 0.194 200 E C 1.692 177.775 176.600 -0.861 0.000 0.997 200 E CA 0.926 56.987 56.400 -0.566 0.000 0.845 200 E CB 0.044 29.192 29.700 -0.920 0.000 0.782 200 E HN 0.477 nan 8.360 nan 0.000 0.491 201 A N 1.602 123.893 122.820 -0.882 0.000 1.854 201 A HA 0.004 4.324 4.320 0.000 0.000 0.214 201 A C 2.440 179.870 177.584 -0.257 0.000 1.192 201 A CA 1.755 53.458 52.037 -0.558 0.000 0.611 201 A CB -0.710 18.082 19.000 -0.346 0.000 0.832 201 A HN 0.247 nan 8.150 nan 0.000 0.442 202 A N 0.091 122.785 122.820 -0.210 0.000 1.884 202 A HA -0.275 4.045 4.320 0.000 0.000 0.219 202 A C 2.097 179.653 177.584 -0.048 0.000 1.197 202 A CA 2.217 54.193 52.037 -0.101 0.000 0.637 202 A CB -0.676 18.268 19.000 -0.092 0.000 0.827 202 A HN 0.555 nan 8.150 nan 0.000 0.450 203 K N -0.745 119.631 120.400 -0.039 0.000 2.015 203 K HA -0.249 4.071 4.320 0.000 0.000 0.220 203 K C 2.341 179.008 176.600 0.113 0.000 1.055 203 K CA 1.628 57.952 56.287 0.063 0.000 0.951 203 K CB -0.524 32.067 32.500 0.152 0.000 0.725 203 K HN 0.485 nan 8.250 nan 0.000 0.449 204 A N 1.019 123.914 122.820 0.125 0.000 1.948 204 A HA -0.163 4.157 4.320 0.000 0.000 0.220 204 A C 1.571 179.244 177.584 0.147 0.000 1.177 204 A CA 1.417 53.553 52.037 0.164 0.000 0.636 204 A CB -0.403 18.482 19.000 -0.193 0.000 0.815 204 A HN 0.170 nan 8.150 nan 0.000 0.449 205 L N 0.579 121.851 121.223 0.081 0.000 2.801 205 L HA 0.213 4.553 4.340 0.000 0.000 0.250 205 L C 1.533 178.443 176.870 0.068 0.000 1.222 205 L CA 0.251 55.141 54.840 0.083 0.000 1.054 205 L CB -1.524 40.566 42.059 0.051 0.000 1.330 205 L HN 0.465 nan 8.230 nan 0.000 0.426 206 G N 1.096 109.943 108.800 0.078 0.000 2.318 206 G HA2 -0.312 3.648 3.960 0.000 0.000 0.272 206 G HA3 -0.312 3.648 3.960 0.000 0.000 0.272 206 G C 0.260 175.186 174.900 0.045 0.000 0.845 206 G CA 1.190 46.328 45.100 0.062 0.000 1.153 206 G HN 0.513 nan 8.290 nan 0.000 0.460 207 M N -0.689 118.932 119.600 0.035 0.000 2.631 207 M HA 0.752 5.232 4.480 0.000 0.000 0.288 207 M C -1.795 174.517 176.300 0.020 0.000 1.260 207 M CA -1.152 54.163 55.300 0.024 0.000 0.842 207 M CB 2.383 34.994 32.600 0.018 0.000 1.743 207 M HN 0.036 nan 8.290 nan 0.000 0.461 208 D N 1.486 121.898 120.400 0.020 0.000 2.593 208 D HA 0.400 5.041 4.640 0.000 0.000 0.251 208 D C -0.049 176.266 176.300 0.024 0.000 1.140 208 D CA -0.573 53.443 54.000 0.026 0.000 0.855 208 D CB 1.415 42.235 40.800 0.032 0.000 1.267 208 D HN 0.741 nan 8.370 nan 0.000 0.532 209 L N 2.451 123.688 121.223 0.024 0.000 2.465 209 L HA 0.068 4.408 4.340 0.000 0.000 0.224 209 L C 1.509 178.406 176.870 0.045 0.000 1.145 209 L CA 0.386 55.239 54.840 0.022 0.000 0.834 209 L CB -0.526 41.531 42.059 -0.003 0.000 0.944 209 L HN 0.367 nan 8.230 nan 0.000 0.451 210 K N 1.344 121.778 120.400 0.057 0.000 2.430 210 K HA 0.135 4.456 4.320 0.000 0.000 0.280 210 K C 1.163 177.784 176.600 0.035 0.000 1.063 210 K CA 0.865 57.183 56.287 0.052 0.000 1.071 210 K CB 0.137 32.664 32.500 0.046 0.000 0.899 210 K HN 0.246 nan 8.250 nan 0.000 0.473 211 G N 3.399 112.218 108.800 0.032 0.000 2.241 211 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 211 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 211 G C -0.175 174.737 174.900 0.021 0.000 0.998 211 G CA -0.020 45.094 45.100 0.023 0.000 0.621 211 G HN 0.585 nan 8.290 nan 0.000 0.519 212 K N 1.754 122.168 120.400 0.023 0.000 2.276 212 K HA 0.451 4.771 4.320 0.000 0.000 0.259 212 K C 0.918 177.529 176.600 0.018 0.000 1.001 212 K CA 0.728 57.026 56.287 0.018 0.000 0.927 212 K CB 0.535 33.043 32.500 0.013 0.000 0.969 212 K HN 0.614 nan 8.250 nan 0.000 0.490 213 T N -1.706 112.859 114.554 0.018 0.000 2.944 213 T HA 0.734 5.084 4.350 0.000 0.000 0.284 213 T C 0.148 174.859 174.700 0.018 0.000 1.010 213 T CA -0.929 61.184 62.100 0.021 0.000 1.025 213 T CB 1.160 70.049 68.868 0.035 0.000 1.079 213 T HN 0.607 nan 8.240 nan 0.000 0.516 214 I N 0.264 120.847 120.570 0.022 0.000 2.680 214 I HA 0.639 4.809 4.170 0.000 0.000 0.291 214 I C -1.500 174.635 176.117 0.031 0.000 1.244 214 I CA -0.938 60.373 61.300 0.019 0.000 1.042 214 I CB 1.488 39.492 38.000 0.007 0.000 1.277 214 I HN 1.067 nan 8.210 nan 0.000 0.423 215 A N 7.747 130.588 122.820 0.035 0.000 2.330 215 A HA 0.870 5.190 4.320 0.000 0.000 0.327 215 A C -1.197 176.410 177.584 0.037 0.000 1.155 215 A CA -0.473 51.589 52.037 0.043 0.000 0.803 215 A CB 1.049 20.080 19.000 0.052 0.000 1.208 215 A HN 0.627 nan 8.150 nan 0.000 0.477 216 I N 1.482 122.078 120.570 0.044 0.000 2.418 216 I HA 0.262 4.432 4.170 0.000 0.000 0.287 216 I C 0.088 176.246 176.117 0.069 0.000 1.008 216 I CA -0.087 61.250 61.300 0.062 0.000 1.104 216 I CB 2.059 40.118 38.000 0.099 0.000 1.264 216 I HN 0.769 nan 8.210 nan 0.000 0.438 217 Q N 5.724 125.561 119.800 0.061 0.000 2.322 217 Q HA 0.574 4.914 4.340 0.000 0.000 0.256 217 Q C -0.137 175.911 176.000 0.082 0.000 0.960 217 Q CA -0.202 55.637 55.803 0.060 0.000 0.934 217 Q CB 1.098 29.861 28.738 0.042 0.000 1.200 217 Q HN 0.938 nan 8.270 nan 0.000 0.435 218 G N 3.238 112.101 108.800 0.105 0.000 2.911 218 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 218 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 218 G C -1.551 173.492 174.900 0.238 0.000 1.136 218 G CA -0.738 44.441 45.100 0.131 0.000 0.764 218 G HN 0.592 nan 8.290 nan 0.000 0.626 219 Y N 2.620 122.942 120.300 0.037 0.000 2.557 219 Y HA 0.533 5.083 4.550 0.000 0.000 0.352 219 Y C 1.192 177.124 175.900 0.052 0.000 0.918 219 Y CA 0.020 58.149 58.100 0.047 0.000 1.232 219 Y CB 0.316 38.794 38.460 0.029 0.000 1.235 219 Y HN 0.928 nan 8.280 nan 0.000 0.596 220 G N 0.334 109.147 108.800 0.023 0.000 2.574 220 G HA2 -0.007 3.953 3.960 0.000 0.000 0.248 220 G HA3 -0.007 3.953 3.960 0.000 0.000 0.248 220 G C 0.778 175.658 174.900 -0.034 0.000 1.422 220 G CA -0.268 44.828 45.100 -0.006 0.000 1.051 220 G HN 0.334 nan 8.290 nan 0.000 0.560 221 N N -0.259 118.462 118.700 0.036 0.000 2.007 221 N HA -0.145 4.595 4.740 0.000 0.000 0.197 221 N C 2.506 178.125 175.510 0.182 0.000 1.050 221 N CA 2.405 55.542 53.050 0.146 0.000 0.856 221 N CB -0.469 38.120 38.487 0.169 0.000 1.050 221 N HN 0.467 nan 8.380 nan 0.000 0.423 222 A N -0.556 122.329 122.820 0.108 0.000 1.917 222 A HA -0.093 4.227 4.320 0.000 0.000 0.219 222 A C 2.303 179.914 177.584 0.045 0.000 1.182 222 A CA 2.213 54.296 52.037 0.078 0.000 0.633 222 A CB -1.502 17.525 19.000 0.044 0.000 0.819 222 A HN 0.505 nan 8.150 nan 0.000 0.448 223 G N -1.891 106.922 108.800 0.022 0.000 2.394 223 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 223 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 223 G C 1.518 176.356 174.900 -0.104 0.000 1.176 223 G CA 1.188 46.310 45.100 0.036 0.000 0.786 223 G HN 0.574 nan 8.290 nan 0.000 0.533 224 Y N 1.031 120.999 120.300 -0.554 0.000 2.014 224 Y HA -0.261 4.289 4.550 0.000 0.000 0.272 224 Y C 2.532 178.230 175.900 -0.337 0.000 1.164 224 Y CA 1.598 59.157 58.100 -0.903 0.000 1.114 224 Y CB -0.904 37.016 38.460 -0.900 0.000 0.961 224 Y HN 0.256 nan 8.280 nan 0.000 0.489 225 Y N -0.798 119.134 120.300 -0.613 0.000 2.274 225 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 225 Y C 2.617 178.322 175.900 -0.326 0.000 1.145 225 Y CA 1.664 59.414 58.100 -0.583 0.000 1.203 225 Y CB -0.662 37.633 38.460 -0.276 0.000 0.984 225 Y HN 0.309 nan 8.280 nan 0.000 0.533 226 M N 0.174 119.744 119.600 -0.049 0.000 2.067 226 M HA -0.115 4.365 4.480 0.000 0.000 0.260 226 M C 2.327 178.609 176.300 -0.030 0.000 1.069 226 M CA 1.831 57.113 55.300 -0.029 0.000 1.117 226 M CB -1.010 31.588 32.600 -0.003 0.000 1.334 226 M HN 0.153 nan 8.290 nan 0.000 0.407 227 A N 0.286 123.099 122.820 -0.012 0.000 1.859 227 A HA -0.341 3.979 4.320 0.000 0.000 0.218 227 A C 2.226 179.789 177.584 -0.034 0.000 1.242 227 A CA 2.849 54.905 52.037 0.033 0.000 0.661 227 A CB -1.332 17.783 19.000 0.193 0.000 0.842 227 A HN 0.617 nan 8.150 nan 0.000 0.455 228 K N -0.466 119.837 120.400 -0.163 0.000 2.066 228 K HA -0.244 4.076 4.320 0.000 0.000 0.221 228 K C 1.843 178.413 176.600 -0.051 0.000 1.056 228 K CA 2.547 58.734 56.287 -0.166 0.000 0.950 228 K CB -0.493 31.746 32.500 -0.436 0.000 0.726 228 K HN 0.578 nan 8.250 nan 0.000 0.456 229 I N -0.022 120.531 120.570 -0.028 0.000 2.202 229 I HA -0.264 3.906 4.170 0.000 0.000 0.242 229 I C 2.496 178.688 176.117 0.126 0.000 1.091 229 I CA 0.777 62.100 61.300 0.038 0.000 1.368 229 I CB -0.382 37.645 38.000 0.045 0.000 1.058 229 I HN 0.296 nan 8.210 nan 0.000 0.410 230 M N 1.193 120.860 119.600 0.111 0.000 2.065 230 M HA -0.183 4.297 4.480 0.000 0.000 0.259 230 M C 2.791 179.185 176.300 0.156 0.000 1.069 230 M CA 2.415 57.809 55.300 0.157 0.000 1.110 230 M CB -1.470 31.154 32.600 0.041 0.000 1.328 230 M HN 0.403 nan 8.290 nan 0.000 0.405 231 S N -0.636 115.109 115.700 0.075 0.000 2.368 231 S HA -0.124 4.346 4.470 0.000 0.000 0.224 231 S C 1.872 176.494 174.600 0.037 0.000 1.029 231 S CA 1.353 59.584 58.200 0.051 0.000 0.988 231 S CB -0.519 62.699 63.200 0.030 0.000 0.838 231 S HN 0.561 nan 8.310 nan 0.000 0.462 232 E N 0.851 121.065 120.200 0.023 0.000 2.158 232 E HA -0.000 4.350 4.350 0.000 0.000 0.191 232 E C 1.805 178.366 176.600 -0.065 0.000 0.982 232 E CA 1.014 57.408 56.400 -0.009 0.000 0.823 232 E CB 0.044 29.741 29.700 -0.006 0.000 0.766 232 E HN 0.736 nan 8.360 nan 0.000 0.468 233 E N -1.155 118.969 120.200 -0.126 0.000 2.490 233 E HA 0.028 4.378 4.350 0.000 0.000 0.209 233 E C 0.625 176.835 176.600 -0.650 0.000 0.971 233 E CA 0.104 56.276 56.400 -0.379 0.000 0.988 233 E CB 0.529 29.935 29.700 -0.490 0.000 1.029 233 E HN 0.247 nan 8.360 nan 0.000 0.496 234 Y N -0.073 120.224 120.300 -0.004 0.000 2.535 234 Y HA 0.278 4.829 4.550 0.000 0.000 0.264 234 Y C 1.468 177.367 175.900 -0.002 0.000 1.087 234 Y CA 0.432 58.530 58.100 -0.003 0.000 1.285 234 Y CB 1.255 39.706 38.460 -0.015 0.000 1.200 234 Y HN 0.062 nan 8.280 nan 0.000 0.514 235 G N 1.026 109.882 108.800 0.092 0.000 2.204 235 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 235 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 235 G C -0.020 174.918 174.900 0.063 0.000 1.062 235 G CA 0.022 45.156 45.100 0.056 0.000 0.798 235 G HN 0.174 nan 8.290 nan 0.000 0.496 236 M N -0.941 118.702 119.600 0.072 0.000 2.527 236 M HA 0.516 4.996 4.480 0.000 0.000 0.283 236 M C 0.622 176.939 176.300 0.029 0.000 1.188 236 M CA -0.493 54.837 55.300 0.049 0.000 0.941 236 M CB 1.353 33.981 32.600 0.047 0.000 1.498 236 M HN 0.042 nan 8.290 nan 0.000 0.510 237 K N 1.301 121.711 120.400 0.017 0.000 2.464 237 K HA 0.385 4.705 4.320 0.000 0.000 0.252 237 K C -1.544 175.054 176.600 -0.003 0.000 1.000 237 K CA -0.370 55.919 56.287 0.003 0.000 0.951 237 K CB 0.976 33.475 32.500 -0.001 0.000 1.183 237 K HN 0.405 nan 8.250 nan 0.000 0.445 238 V N 5.423 125.333 119.914 -0.007 0.000 2.403 238 V HA -0.039 4.081 4.120 0.000 0.000 0.265 238 V C 1.308 177.374 176.094 -0.046 0.000 1.034 238 V CA 0.022 62.314 62.300 -0.013 0.000 1.036 238 V CB 0.610 32.428 31.823 -0.008 0.000 1.032 238 V HN 0.669 nan 8.190 nan 0.000 0.478 239 V N 2.292 122.186 119.914 -0.032 0.000 3.506 239 V HA 0.709 4.829 4.120 0.000 0.000 0.263 239 V C 0.672 176.725 176.094 -0.068 0.000 1.203 239 V CA 0.850 63.099 62.300 -0.086 0.000 1.133 239 V CB -0.124 31.707 31.823 0.013 0.000 0.802 239 V HN 1.009 nan 8.190 nan 0.000 0.459 240 A N -1.139 121.679 122.820 -0.004 0.000 2.590 240 A HA 0.740 5.060 4.320 0.000 0.000 0.296 240 A C -1.163 176.397 177.584 -0.040 0.000 1.050 240 A CA -0.063 51.985 52.037 0.019 0.000 0.697 240 A CB 1.524 20.631 19.000 0.179 0.000 1.277 240 A HN 0.336 nan 8.150 nan 0.000 0.411 241 V N 0.368 120.213 119.914 -0.116 0.000 3.145 241 V HA 1.005 5.125 4.120 0.000 0.000 0.311 241 V C 0.172 176.198 176.094 -0.113 0.000 1.238 241 V CA 0.359 62.549 62.300 -0.183 0.000 1.066 241 V CB 2.238 33.745 31.823 -0.528 0.000 1.144 241 V HN 2.049 nan 8.190 nan 0.000 0.465 242 S N 0.803 116.455 115.700 -0.080 0.000 2.614 242 S HA 0.557 5.027 4.470 0.000 0.000 0.280 242 S C -2.307 172.318 174.600 0.041 0.000 1.111 242 S CA -0.344 57.848 58.200 -0.013 0.000 0.847 242 S CB 1.896 65.104 63.200 0.014 0.000 1.079 242 S HN 1.172 nan 8.310 nan 0.000 0.452 243 D N 0.606 121.034 120.400 0.047 0.000 2.759 243 D HA 0.427 5.067 4.640 0.000 0.000 0.321 243 D C 1.200 177.536 176.300 0.060 0.000 1.267 243 D CA 0.264 54.308 54.000 0.073 0.000 0.933 243 D CB 0.109 40.968 40.800 0.098 0.000 1.431 243 D HN 0.504 nan 8.370 nan 0.000 0.504 244 T N 0.596 115.188 114.554 0.064 0.000 2.654 244 T HA -0.326 4.024 4.350 0.000 0.000 0.251 244 T C 1.394 176.122 174.700 0.047 0.000 1.163 244 T CA 2.858 64.990 62.100 0.053 0.000 1.136 244 T CB -0.492 68.408 68.868 0.054 0.000 0.839 244 T HN 0.533 nan 8.240 nan 0.000 0.466 245 K N 0.525 120.955 120.400 0.051 0.000 2.168 245 K HA 0.432 4.752 4.320 0.000 0.000 0.201 245 K C 1.221 177.849 176.600 0.045 0.000 1.049 245 K CA 0.669 56.984 56.287 0.048 0.000 0.974 245 K CB 0.353 32.885 32.500 0.054 0.000 0.792 245 K HN 0.516 nan 8.250 nan 0.000 0.463 246 G N -0.897 107.932 108.800 0.048 0.000 2.548 246 G HA2 0.519 4.479 3.960 0.000 0.000 0.301 246 G HA3 0.519 4.479 3.960 0.000 0.000 0.301 246 G C -1.332 173.588 174.900 0.033 0.000 1.349 246 G CA -0.465 44.660 45.100 0.041 0.000 0.792 246 G HN 0.195 nan 8.290 nan 0.000 0.481 247 G N -1.325 107.490 108.800 0.025 0.000 2.685 247 G HA2 0.796 4.756 3.960 0.000 0.000 0.298 247 G HA3 0.796 4.756 3.960 0.000 0.000 0.298 247 G C -0.753 174.153 174.900 0.010 0.000 1.277 247 G CA -0.705 44.400 45.100 0.008 0.000 0.986 247 G HN 1.263 nan 8.290 nan 0.000 0.487 248 I N -1.974 118.587 120.570 -0.015 0.000 2.545 248 I HA 0.637 4.807 4.170 0.000 0.000 0.292 248 I C -1.430 174.722 176.117 0.058 0.000 1.040 248 I CA -1.234 60.064 61.300 -0.003 0.000 1.068 248 I CB 2.310 40.253 38.000 -0.095 0.000 1.251 248 I HN 0.416 nan 8.210 nan 0.000 0.424 249 Y N 5.032 125.306 120.300 -0.044 0.000 2.487 249 Y HA 0.660 5.210 4.550 0.001 0.000 0.337 249 Y C -0.751 175.134 175.900 -0.026 0.000 1.076 249 Y CA -1.025 57.054 58.100 -0.035 0.000 1.115 249 Y CB 1.764 40.211 38.460 -0.022 0.000 1.235 249 Y HN 0.771 nan 8.280 nan 0.000 0.468 250 N N 6.056 124.114 118.700 -1.071 0.000 3.507 250 N HA 0.156 4.896 4.740 0.000 0.000 0.212 250 N C -2.807 172.259 175.510 -0.740 0.000 1.340 250 N CA -1.011 51.585 53.050 -0.757 0.000 0.844 250 N CB 1.522 39.828 38.487 -0.302 0.000 1.647 250 N HN 0.285 nan 8.380 nan 0.000 0.694 251 P HA -0.017 nan 4.420 nan 0.000 0.227 251 P C 0.272 177.472 177.300 -0.166 0.000 1.145 251 P CA 1.054 63.955 63.100 -0.332 0.000 0.769 251 P CB 0.383 32.021 31.700 -0.103 0.000 0.769 252 D N -1.669 118.628 120.400 -0.172 0.000 2.389 252 D HA 0.198 4.838 4.640 0.000 0.000 0.206 252 D C 0.829 177.084 176.300 -0.076 0.000 1.055 252 D CA 0.586 54.530 54.000 -0.094 0.000 0.856 252 D CB 0.499 41.256 40.800 -0.072 0.000 0.957 252 D HN 0.068 nan 8.370 nan 0.000 0.509 253 G N 1.528 110.269 108.800 -0.099 0.000 3.373 253 G HA2 -0.119 3.841 3.960 0.000 0.000 0.685 253 G HA3 -0.119 3.841 3.960 0.000 0.000 0.685 253 G C -0.422 174.447 174.900 -0.052 0.000 1.166 253 G CA -0.757 44.304 45.100 -0.065 0.000 1.063 253 G HN 0.088 nan 8.290 nan 0.000 0.481 254 L N 1.790 122.972 121.223 -0.067 0.000 2.466 254 L HA 0.492 4.833 4.340 0.000 0.000 0.257 254 L C 0.791 177.647 176.870 -0.024 0.000 1.189 254 L CA -1.034 53.771 54.840 -0.058 0.000 0.813 254 L CB 0.800 42.770 42.059 -0.148 0.000 1.118 254 L HN 0.520 nan 8.230 nan 0.000 0.471 255 N N 0.502 119.202 118.700 0.000 0.000 2.816 255 N HA 0.234 4.974 4.740 0.000 0.000 0.236 255 N C 0.641 176.184 175.510 0.055 0.000 1.076 255 N CA 0.237 53.311 53.050 0.040 0.000 0.902 255 N CB 1.485 40.016 38.487 0.073 0.000 1.149 255 N HN 0.783 nan 8.380 nan 0.000 0.506 256 A N 2.941 125.822 122.820 0.101 0.000 1.920 256 A HA -0.301 4.020 4.320 0.000 0.000 0.229 256 A C 1.665 179.442 177.584 0.322 0.000 1.516 256 A CA 2.222 54.436 52.037 0.295 0.000 0.714 256 A CB -0.531 18.667 19.000 0.331 0.000 0.845 256 A HN 0.694 nan 8.150 nan 0.000 0.493 257 D N -0.944 119.610 120.400 0.256 0.000 2.104 257 D HA -0.149 4.492 4.640 0.000 0.000 0.194 257 D C 1.971 178.344 176.300 0.121 0.000 0.994 257 D CA 1.541 55.644 54.000 0.172 0.000 0.830 257 D CB -0.408 40.477 40.800 0.142 0.000 0.959 257 D HN 0.713 nan 8.370 nan 0.000 0.452 258 E N 0.574 120.856 120.200 0.136 0.000 2.033 258 E HA -0.167 4.183 4.350 0.000 0.000 0.199 258 E C 2.463 179.155 176.600 0.154 0.000 1.011 258 E CA 1.173 57.694 56.400 0.202 0.000 0.815 258 E CB -0.178 29.696 29.700 0.290 0.000 0.755 258 E HN 0.126 nan 8.360 nan 0.000 0.451 259 V N 1.768 121.601 119.914 -0.133 0.000 2.220 259 V HA -0.309 3.812 4.120 0.000 0.000 0.250 259 V C 2.506 178.622 176.094 0.037 0.000 1.056 259 V CA 2.036 64.100 62.300 -0.394 0.000 1.016 259 V CB -0.901 30.613 31.823 -0.515 0.000 0.639 259 V HN 0.208 nan 8.190 nan 0.000 0.446 260 L N 0.858 122.187 121.223 0.176 0.000 2.034 260 L HA -0.240 4.100 4.340 0.000 0.000 0.217 260 L C 2.465 179.375 176.870 0.067 0.000 1.077 260 L CA 2.540 57.440 54.840 0.100 0.000 0.769 260 L CB -1.088 40.830 42.059 -0.234 0.000 0.890 260 L HN 0.292 nan 8.230 nan 0.000 0.435 261 A N -0.660 122.215 122.820 0.093 0.000 1.842 261 A HA -0.313 4.007 4.320 0.000 0.000 0.217 261 A C 2.186 179.879 177.584 0.182 0.000 1.206 261 A CA 2.019 54.124 52.037 0.113 0.000 0.630 261 A CB -1.683 17.409 19.000 0.153 0.000 0.839 261 A HN 0.785 nan 8.150 nan 0.000 0.447 262 W N 1.099 122.466 121.300 0.111 0.000 2.287 262 W HA -0.411 4.249 4.660 0.000 0.000 0.341 262 W C 2.261 178.826 176.519 0.078 0.000 1.361 262 W CA 3.351 60.788 57.345 0.154 0.000 1.241 262 W CB -0.709 28.943 29.460 0.319 0.000 1.120 262 W HN 0.439 nan 8.180 nan 0.000 0.468 263 K N 0.778 121.331 120.400 0.256 0.000 2.089 263 K HA -0.258 4.062 4.320 0.000 0.000 0.210 263 K C 2.172 178.774 176.600 0.004 0.000 1.048 263 K CA 2.498 58.850 56.287 0.109 0.000 0.926 263 K CB -0.496 32.106 32.500 0.170 0.000 0.714 263 K HN -0.021 nan 8.250 nan 0.000 0.448 264 K N 0.282 120.687 120.400 0.009 0.000 2.032 264 K HA -0.126 4.194 4.320 0.000 0.000 0.209 264 K C 2.038 178.601 176.600 -0.061 0.000 1.048 264 K CA 1.392 57.661 56.287 -0.030 0.000 0.927 264 K CB -0.091 32.387 32.500 -0.037 0.000 0.712 264 K HN 0.161 nan 8.250 nan 0.000 0.441 265 K N 0.034 120.382 120.400 -0.086 0.000 2.116 265 K HA 0.016 4.336 4.320 0.000 0.000 0.203 265 K C 2.175 178.636 176.600 -0.233 0.000 1.052 265 K CA 1.092 57.295 56.287 -0.139 0.000 0.952 265 K CB -0.457 31.962 32.500 -0.136 0.000 0.729 265 K HN 0.115 nan 8.250 nan 0.000 0.446 266 T N -0.984 113.362 114.554 -0.347 0.000 2.894 266 T HA 0.082 4.432 4.350 0.000 0.000 0.258 266 T C 1.323 175.897 174.700 -0.210 0.000 1.043 266 T CA 1.418 63.245 62.100 -0.455 0.000 1.141 266 T CB 0.033 68.357 68.868 -0.907 0.000 0.873 266 T HN 0.441 nan 8.240 nan 0.000 0.449 267 G N 0.603 109.333 108.800 -0.116 0.000 2.218 267 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 267 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 267 G C 0.261 175.167 174.900 0.011 0.000 0.994 267 G CA 0.277 45.352 45.100 -0.042 0.000 0.637 267 G HN 0.861 nan 8.290 nan 0.000 0.505 268 S N -2.058 113.662 115.700 0.035 0.000 2.567 268 S HA 0.499 4.969 4.470 0.000 0.000 0.270 268 S C 0.156 174.904 174.600 0.246 0.000 1.152 268 S CA 0.596 58.864 58.200 0.114 0.000 0.835 268 S CB 1.522 64.784 63.200 0.103 0.000 1.115 268 S HN 1.359 nan 8.310 nan 0.000 0.459 269 V N 2.874 122.912 119.914 0.207 0.000 3.544 269 V HA 0.351 4.471 4.120 0.000 0.000 0.304 269 V C 0.449 176.657 176.094 0.191 0.000 1.256 269 V CA 0.689 63.097 62.300 0.181 0.000 1.232 269 V CB -1.242 30.554 31.823 -0.045 0.000 1.065 269 V HN 0.591 nan 8.190 nan 0.000 0.423 270 K N 1.055 121.644 120.400 0.317 0.000 2.234 270 K HA 0.302 4.623 4.320 0.000 0.000 0.277 270 K C -0.048 176.798 176.600 0.410 0.000 1.038 270 K CA -0.057 56.391 56.287 0.267 0.000 0.888 270 K CB 0.702 33.312 32.500 0.183 0.000 1.091 270 K HN 0.317 nan 8.250 nan 0.000 0.467 271 D N 1.788 122.329 120.400 0.236 0.000 2.926 271 D HA -0.203 4.437 4.640 0.000 0.000 0.199 271 D C -0.154 176.140 176.300 -0.010 0.000 0.996 271 D CA 0.486 54.608 54.000 0.203 0.000 1.001 271 D CB -1.528 39.464 40.800 0.320 0.000 1.060 271 D HN 0.447 nan 8.370 nan 0.000 0.444 272 F N 1.762 121.386 119.950 -0.543 0.000 2.637 272 F HA 0.116 4.643 4.527 0.001 0.000 0.372 272 F C -1.488 173.877 175.800 -0.724 0.000 1.107 272 F CA -0.416 56.846 58.000 -1.230 0.000 1.325 272 F CB 0.290 38.757 39.000 -0.888 0.000 1.016 272 F HN -0.216 nan 8.300 nan 0.000 0.593 273 P HA 0.150 nan 4.420 nan 0.000 0.264 273 P C 0.450 177.396 177.300 -0.590 0.000 1.193 273 P CA 1.402 64.012 63.100 -0.817 0.000 0.763 273 P CB 0.495 31.693 31.700 -0.837 0.000 0.810 274 G N 2.129 110.747 108.800 -0.303 0.000 2.196 274 G HA2 -0.220 3.740 3.960 0.000 0.000 0.268 274 G HA3 -0.220 3.740 3.960 0.000 0.000 0.268 274 G C 0.359 175.191 174.900 -0.113 0.000 0.975 274 G CA 0.299 45.291 45.100 -0.179 0.000 0.648 274 G HN 0.885 nan 8.290 nan 0.000 0.538 275 A N -0.043 122.718 122.820 -0.099 0.000 2.318 275 A HA 0.789 5.109 4.320 0.000 0.000 0.324 275 A C 0.361 177.941 177.584 -0.007 0.000 1.170 275 A CA 0.472 52.499 52.037 -0.017 0.000 0.810 275 A CB 1.072 20.125 19.000 0.089 0.000 1.198 275 A HN 0.537 nan 8.150 nan 0.000 0.484 276 T N 2.521 117.094 114.554 0.030 0.000 2.907 276 T HA 0.192 4.543 4.350 0.000 0.000 0.298 276 T C 0.460 175.202 174.700 0.070 0.000 1.017 276 T CA 0.115 62.248 62.100 0.056 0.000 1.118 276 T CB 0.150 69.074 68.868 0.094 0.000 0.948 276 T HN 0.690 nan 8.240 nan 0.000 0.531 277 N N 1.938 120.670 118.700 0.053 0.000 2.525 277 N HA 0.585 5.325 4.740 0.000 0.000 0.271 277 N C -0.105 175.433 175.510 0.048 0.000 1.194 277 N CA -0.313 52.769 53.050 0.052 0.000 0.964 277 N CB 0.375 38.891 38.487 0.049 0.000 1.126 277 N HN 0.672 nan 8.380 nan 0.000 0.452 278 I N -3.161 117.434 120.570 0.041 0.000 3.434 278 I HA 0.578 4.748 4.170 0.000 0.000 0.317 278 I C -0.748 175.379 176.117 0.016 0.000 1.230 278 I CA -0.756 60.556 61.300 0.020 0.000 0.918 278 I CB 1.839 39.843 38.000 0.007 0.000 1.337 278 I HN 0.405 nan 8.210 nan 0.000 0.482 279 T N -0.384 114.172 114.554 0.003 0.000 2.949 279 T HA 0.413 4.763 4.350 0.000 0.000 0.287 279 T C 0.468 175.172 174.700 0.006 0.000 1.034 279 T CA -0.175 61.929 62.100 0.007 0.000 1.018 279 T CB 1.453 70.323 68.868 0.004 0.000 1.135 279 T HN 0.781 nan 8.240 nan 0.000 0.532 280 N N 0.427 119.134 118.700 0.012 0.000 2.058 280 N HA -0.110 4.630 4.740 0.000 0.000 0.191 280 N C 1.870 177.385 175.510 0.007 0.000 1.037 280 N CA 1.555 54.613 53.050 0.014 0.000 0.848 280 N CB 0.034 38.532 38.487 0.019 0.000 1.021 280 N HN 0.715 nan 8.380 nan 0.000 0.422 281 E N 1.288 121.491 120.200 0.004 0.000 2.110 281 E HA -0.219 4.131 4.350 0.000 0.000 0.193 281 E C 1.470 178.064 176.600 -0.010 0.000 0.988 281 E CA 1.029 57.429 56.400 -0.000 0.000 0.804 281 E CB -0.462 29.238 29.700 0.000 0.000 0.745 281 E HN 0.529 nan 8.360 nan 0.000 0.458 282 E N 1.198 121.388 120.200 -0.017 0.000 2.033 282 E HA -0.183 4.167 4.350 0.000 0.000 0.199 282 E C 2.329 178.904 176.600 -0.041 0.000 1.011 282 E CA 1.037 57.415 56.400 -0.037 0.000 0.815 282 E CB -0.294 29.379 29.700 -0.045 0.000 0.755 282 E HN 0.136 nan 8.360 nan 0.000 0.451 283 L N 1.079 122.287 121.223 -0.025 0.000 1.991 283 L HA -0.294 4.046 4.340 0.000 0.000 0.221 283 L C 2.384 179.250 176.870 -0.007 0.000 1.079 283 L CA 1.500 56.333 54.840 -0.011 0.000 0.778 283 L CB -0.301 41.764 42.059 0.011 0.000 0.893 283 L HN 0.203 nan 8.230 nan 0.000 0.437 284 L N -0.667 120.556 121.223 -0.001 0.000 2.081 284 L HA -0.251 4.089 4.340 0.000 0.000 0.212 284 L C 2.095 178.963 176.870 -0.003 0.000 1.080 284 L CA 1.717 56.558 54.840 0.003 0.000 0.754 284 L CB -0.810 41.253 42.059 0.006 0.000 0.893 284 L HN 0.475 nan 8.230 nan 0.000 0.433 285 E N -0.185 120.007 120.200 -0.014 0.000 2.479 285 E HA 0.142 4.492 4.350 0.000 0.000 0.193 285 E C 0.787 177.368 176.600 -0.031 0.000 1.049 285 E CA -0.325 56.064 56.400 -0.018 0.000 0.870 285 E CB 0.345 30.033 29.700 -0.020 0.000 0.944 285 E HN 0.389 nan 8.360 nan 0.000 0.492 286 L N 1.839 123.040 121.223 -0.038 0.000 2.489 286 L HA -0.028 4.312 4.340 0.000 0.000 0.285 286 L C 0.762 177.617 176.870 -0.025 0.000 1.259 286 L CA 0.800 55.606 54.840 -0.056 0.000 0.828 286 L CB 0.427 42.465 42.059 -0.034 0.000 1.094 286 L HN 0.138 nan 8.230 nan 0.000 0.524 287 E N 1.956 122.144 120.200 -0.021 0.000 2.490 287 E HA 0.202 4.552 4.350 0.000 0.000 0.232 287 E C -1.044 175.572 176.600 0.027 0.000 1.091 287 E CA -0.220 56.182 56.400 0.003 0.000 1.050 287 E CB 0.986 30.685 29.700 -0.001 0.000 1.342 287 E HN 0.321 nan 8.360 nan 0.000 0.454 288 V N 1.824 121.755 119.914 0.028 0.000 2.919 288 V HA 0.199 4.319 4.120 0.000 0.000 0.316 288 V C 0.511 176.618 176.094 0.023 0.000 1.077 288 V CA -0.509 61.813 62.300 0.036 0.000 0.977 288 V CB 2.028 33.880 31.823 0.049 0.000 1.039 288 V HN 0.335 nan 8.190 nan 0.000 0.441 289 D N 2.420 122.833 120.400 0.021 0.000 2.219 289 D HA 0.022 4.662 4.640 0.000 0.000 0.205 289 D C 0.425 176.728 176.300 0.004 0.000 0.970 289 D CA 1.393 55.400 54.000 0.012 0.000 0.851 289 D CB 0.113 40.919 40.800 0.009 0.000 0.943 289 D HN 0.356 nan 8.370 nan 0.000 0.488 290 V N 0.996 120.911 119.914 0.003 0.000 2.789 290 V HA 0.360 4.480 4.120 0.000 0.000 0.311 290 V C -0.451 175.645 176.094 0.003 0.000 1.073 290 V CA -0.839 61.458 62.300 -0.006 0.000 0.921 290 V CB 3.097 34.904 31.823 -0.026 0.000 1.009 290 V HN -0.050 nan 8.190 nan 0.000 0.426 291 L N 3.665 124.889 121.223 0.002 0.000 2.343 291 L HA 0.814 5.154 4.340 0.000 0.000 0.278 291 L C -0.016 176.858 176.870 0.007 0.000 0.996 291 L CA -0.532 54.314 54.840 0.009 0.000 0.831 291 L CB 1.578 43.644 42.059 0.012 0.000 1.232 291 L HN 0.814 nan 8.230 nan 0.000 0.413 292 A N 6.702 129.530 122.820 0.013 0.000 2.786 292 A HA 0.581 4.901 4.320 0.000 0.000 0.346 292 A C -2.599 175.001 177.584 0.027 0.000 1.265 292 A CA -1.354 50.692 52.037 0.014 0.000 0.858 292 A CB 0.054 19.059 19.000 0.009 0.000 1.118 292 A HN 0.349 nan 8.150 nan 0.000 0.482 293 P HA 0.190 nan 4.420 nan 0.000 0.276 293 P C -0.031 177.288 177.300 0.031 0.000 1.264 293 P CA 0.368 63.486 63.100 0.029 0.000 0.769 293 P CB 0.973 32.687 31.700 0.025 0.000 0.840 294 S N 1.672 117.396 115.700 0.040 0.000 2.825 294 S HA 0.550 5.020 4.470 0.000 0.000 0.242 294 S C 0.522 175.147 174.600 0.041 0.000 0.980 294 S CA -0.241 57.983 58.200 0.039 0.000 1.107 294 S CB 0.655 63.882 63.200 0.044 0.000 1.172 294 S HN 0.478 nan 8.310 nan 0.000 0.483 295 A N 1.791 124.632 122.820 0.035 0.000 1.848 295 A HA 0.781 5.101 4.320 0.000 0.000 0.184 295 A C 0.282 177.878 177.584 0.019 0.000 1.946 295 A CA -0.010 52.046 52.037 0.033 0.000 1.093 295 A CB -0.187 18.837 19.000 0.040 0.000 1.014 295 A HN 0.608 nan 8.150 nan 0.000 0.638 296 I N -2.270 118.310 120.570 0.017 0.000 3.264 296 I HA 0.706 4.876 4.170 0.000 0.000 0.309 296 I C -0.179 175.939 176.117 0.002 0.000 1.099 296 I CA -0.934 60.370 61.300 0.007 0.000 0.989 296 I CB 1.074 39.080 38.000 0.010 0.000 1.250 296 I HN 0.206 nan 8.210 nan 0.000 0.478 297 E N 0.558 120.753 120.200 -0.008 0.000 2.416 297 E HA 0.078 4.428 4.350 0.000 0.000 0.254 297 E C -0.746 175.854 176.600 -0.000 0.000 1.241 297 E CA -0.119 56.273 56.400 -0.013 0.000 0.969 297 E CB 0.211 29.895 29.700 -0.026 0.000 0.999 297 E HN 0.592 nan 8.360 nan 0.000 0.481 298 E N -0.299 119.902 120.200 0.002 0.000 0.936 298 E HA -0.208 4.143 4.350 0.000 0.000 0.278 298 E C 0.232 176.838 176.600 0.011 0.000 0.848 298 E CA 0.412 56.817 56.400 0.009 0.000 0.960 298 E CB -1.030 28.674 29.700 0.006 0.000 0.813 298 E HN 0.339 nan 8.360 nan 0.000 0.302 299 V N -0.348 119.575 119.914 0.014 0.000 3.398 299 V HA 0.347 4.467 4.120 0.000 0.000 0.298 299 V C 0.429 176.532 176.094 0.015 0.000 1.496 299 V CA -0.244 62.064 62.300 0.015 0.000 1.044 299 V CB 0.211 32.044 31.823 0.016 0.000 0.880 299 V HN 0.425 nan 8.190 nan 0.000 0.443 300 I N 2.648 123.229 120.570 0.017 0.000 2.503 300 I HA 0.514 4.684 4.170 0.000 0.000 0.282 300 I C 0.238 176.367 176.117 0.020 0.000 1.059 300 I CA 0.170 61.481 61.300 0.018 0.000 1.081 300 I CB 1.915 39.928 38.000 0.021 0.000 1.210 300 I HN 0.426 nan 8.210 nan 0.000 0.450 301 T N 1.309 115.873 114.554 0.017 0.000 2.678 301 T HA 0.403 4.753 4.350 0.000 0.000 0.260 301 T C 1.085 175.795 174.700 0.017 0.000 0.932 301 T CA -0.660 61.450 62.100 0.017 0.000 1.043 301 T CB 1.395 70.272 68.868 0.014 0.000 1.413 301 T HN 0.580 nan 8.240 nan 0.000 0.568 302 K N 0.678 121.088 120.400 0.016 0.000 2.097 302 K HA -0.003 4.317 4.320 0.000 0.000 0.205 302 K C 2.055 178.662 176.600 0.012 0.000 1.050 302 K CA 0.863 57.159 56.287 0.015 0.000 0.938 302 K CB -0.308 32.200 32.500 0.014 0.000 0.718 302 K HN 0.455 nan 8.250 nan 0.000 0.442 303 K N 1.254 121.660 120.400 0.010 0.000 2.000 303 K HA -0.171 4.150 4.320 0.000 0.000 0.218 303 K C 1.922 178.526 176.600 0.008 0.000 1.053 303 K CA 2.199 58.491 56.287 0.008 0.000 0.946 303 K CB -0.315 32.189 32.500 0.007 0.000 0.723 303 K HN 0.462 nan 8.250 nan 0.000 0.446 304 N N 0.113 118.819 118.700 0.009 0.000 2.356 304 N HA 0.066 4.806 4.740 0.000 0.000 0.178 304 N C 1.582 177.098 175.510 0.010 0.000 1.075 304 N CA 0.821 53.876 53.050 0.007 0.000 0.889 304 N CB -0.104 38.387 38.487 0.006 0.000 0.999 304 N HN 0.096 nan 8.380 nan 0.000 0.464 305 A N 1.857 124.685 122.820 0.014 0.000 1.957 305 A HA -0.292 4.028 4.320 0.000 0.000 0.224 305 A C 1.879 179.473 177.584 0.016 0.000 1.287 305 A CA 2.250 54.298 52.037 0.018 0.000 0.682 305 A CB -0.986 18.028 19.000 0.022 0.000 0.833 305 A HN 0.319 nan 8.150 nan 0.000 0.482 306 D N -0.858 119.549 120.400 0.012 0.000 2.312 306 D HA -0.076 4.565 4.640 0.000 0.000 0.211 306 D C 1.026 177.330 176.300 0.007 0.000 0.964 306 D CA 0.869 54.874 54.000 0.010 0.000 0.877 306 D CB -0.162 40.643 40.800 0.007 0.000 0.924 306 D HN 0.546 nan 8.370 nan 0.000 0.515 307 N N 0.378 119.081 118.700 0.005 0.000 2.392 307 N HA -0.027 4.714 4.740 0.000 0.000 0.177 307 N C 0.568 176.079 175.510 0.001 0.000 1.066 307 N CA -0.005 53.046 53.050 0.001 0.000 0.895 307 N CB 0.653 39.138 38.487 -0.002 0.000 0.988 307 N HN 0.147 nan 8.380 nan 0.000 0.457 308 I N 2.827 123.401 120.570 0.006 0.000 2.578 308 I HA -0.063 4.107 4.170 0.000 0.000 0.286 308 I C 1.215 177.338 176.117 0.009 0.000 1.126 308 I CA 0.342 61.647 61.300 0.009 0.000 1.380 308 I CB -0.281 37.728 38.000 0.015 0.000 1.408 308 I HN 0.088 nan 8.210 nan 0.000 0.532 309 K N 4.680 125.083 120.400 0.006 0.000 2.576 309 K HA 0.514 4.834 4.320 0.000 0.000 0.209 309 K C 0.387 176.994 176.600 0.012 0.000 1.049 309 K CA -0.397 55.894 56.287 0.008 0.000 1.140 309 K CB 0.401 32.903 32.500 0.003 0.000 0.871 309 K HN 0.484 nan 8.250 nan 0.000 0.479 310 A N 1.653 124.481 122.820 0.014 0.000 2.388 310 A HA 0.144 4.464 4.320 0.000 0.000 0.257 310 A C 0.872 178.467 177.584 0.019 0.000 1.095 310 A CA -0.380 51.666 52.037 0.015 0.000 0.791 310 A CB 0.710 19.719 19.000 0.014 0.000 1.029 310 A HN 0.334 nan 8.150 nan 0.000 0.489 311 K N 0.731 121.141 120.400 0.017 0.000 2.167 311 K HA 0.178 4.498 4.320 0.000 0.000 0.203 311 K C -0.192 176.421 176.600 0.021 0.000 1.052 311 K CA 1.060 57.359 56.287 0.021 0.000 0.956 311 K CB -0.051 32.459 32.500 0.016 0.000 0.735 311 K HN 0.758 nan 8.250 nan 0.000 0.451 312 I N 0.854 121.430 120.570 0.010 0.000 2.607 312 I HA 0.179 4.349 4.170 0.000 0.000 0.290 312 I C -1.224 174.893 176.117 -0.001 0.000 1.129 312 I CA -1.101 60.201 61.300 0.003 0.000 1.042 312 I CB 2.442 40.431 38.000 -0.020 0.000 1.242 312 I HN -0.371 nan 8.210 nan 0.000 0.421 313 V N 4.702 124.617 119.914 0.003 0.000 2.275 313 V HA 0.449 4.569 4.120 0.000 0.000 0.272 313 V C 0.597 176.687 176.094 -0.006 0.000 1.028 313 V CA -0.582 61.719 62.300 0.002 0.000 0.810 313 V CB 1.209 33.039 31.823 0.011 0.000 1.043 313 V HN 0.828 nan 8.190 nan 0.000 0.453 314 A N 4.318 127.129 122.820 -0.014 0.000 2.539 314 A HA 0.381 4.701 4.320 0.000 0.000 0.306 314 A C 0.563 178.142 177.584 -0.008 0.000 1.392 314 A CA -0.403 51.621 52.037 -0.021 0.000 1.060 314 A CB -0.243 18.732 19.000 -0.041 0.000 1.134 314 A HN 0.820 nan 8.150 nan 0.000 0.542 315 E N 3.255 123.453 120.200 -0.003 0.000 2.161 315 E HA 0.087 4.437 4.350 0.000 0.000 0.263 315 E C 0.128 176.738 176.600 0.017 0.000 1.185 315 E CA -0.057 56.351 56.400 0.013 0.000 0.938 315 E CB 0.507 30.221 29.700 0.023 0.000 1.023 315 E HN 0.716 nan 8.360 nan 0.000 0.433 316 L N 1.902 123.136 121.223 0.018 0.000 2.298 316 L HA 0.114 4.454 4.340 0.000 0.000 0.209 316 L C 1.090 177.979 176.870 0.030 0.000 1.084 316 L CA 0.321 55.172 54.840 0.020 0.000 0.816 316 L CB 0.226 42.294 42.059 0.015 0.000 0.967 316 L HN 0.428 nan 8.230 nan 0.000 0.460 317 A N -0.461 122.377 122.820 0.031 0.000 2.264 317 A HA 0.341 4.661 4.320 0.000 0.000 0.304 317 A C -0.311 177.293 177.584 0.033 0.000 1.100 317 A CA -0.504 51.549 52.037 0.027 0.000 0.839 317 A CB 0.202 19.214 19.000 0.020 0.000 1.121 317 A HN 0.140 nan 8.150 nan 0.000 0.496 318 N N 0.758 119.464 118.700 0.010 0.000 2.399 318 N HA 0.393 5.134 4.740 0.000 0.000 0.259 318 N C 0.680 176.175 175.510 -0.024 0.000 1.160 318 N CA 1.400 54.442 53.050 -0.014 0.000 0.946 318 N CB 0.440 38.874 38.487 -0.088 0.000 1.156 318 N HN 1.246 nan 8.380 nan 0.000 0.489 319 G N 3.840 112.656 108.800 0.027 0.000 2.333 319 G HA2 -0.180 3.781 3.960 0.000 0.000 0.296 319 G HA3 -0.180 3.781 3.960 0.000 0.000 0.296 319 G C -1.403 173.510 174.900 0.023 0.000 1.059 319 G CA -0.258 44.860 45.100 0.030 0.000 1.050 319 G HN 0.460 nan 8.290 nan 0.000 0.508 320 P HA 0.005 nan 4.420 nan 0.000 0.217 320 P C 1.160 178.477 177.300 0.029 0.000 1.154 320 P CA 1.134 64.250 63.100 0.027 0.000 0.841 320 P CB 0.370 32.088 31.700 0.029 0.000 0.790 321 T N 0.019 114.596 114.554 0.039 0.000 2.880 321 T HA 0.472 4.823 4.350 0.000 0.000 0.279 321 T C 0.323 175.049 174.700 0.043 0.000 0.990 321 T CA -0.079 62.043 62.100 0.037 0.000 0.938 321 T CB 1.053 69.943 68.868 0.037 0.000 1.206 321 T HN 0.174 nan 8.240 nan 0.000 0.573 322 T N -2.222 112.356 114.554 0.039 0.000 2.841 322 T HA 0.461 4.812 4.350 0.000 0.000 0.296 322 T C -2.416 172.306 174.700 0.037 0.000 1.166 322 T CA -1.822 60.301 62.100 0.040 0.000 1.007 322 T CB 1.345 70.231 68.868 0.029 0.000 1.253 322 T HN 0.127 nan 8.240 nan 0.000 0.511 323 P HA -0.134 nan 4.420 nan 0.000 0.214 323 P C 1.113 178.429 177.300 0.027 0.000 1.169 323 P CA 1.626 64.742 63.100 0.027 0.000 0.908 323 P CB 0.028 31.741 31.700 0.022 0.000 0.791 324 E N -0.767 119.449 120.200 0.027 0.000 2.230 324 E HA 0.042 4.393 4.350 0.000 0.000 0.192 324 E C 2.082 178.703 176.600 0.035 0.000 0.987 324 E CA 0.759 57.177 56.400 0.031 0.000 0.841 324 E CB -0.575 29.140 29.700 0.025 0.000 0.783 324 E HN 0.125 nan 8.360 nan 0.000 0.481 325 A N 1.895 124.734 122.820 0.032 0.000 1.902 325 A HA -0.233 4.087 4.320 0.000 0.000 0.217 325 A C 1.869 179.477 177.584 0.041 0.000 1.181 325 A CA 1.603 53.660 52.037 0.033 0.000 0.623 325 A CB -0.387 18.630 19.000 0.029 0.000 0.818 325 A HN 0.083 nan 8.150 nan 0.000 0.443 326 D N -0.196 120.226 120.400 0.037 0.000 2.116 326 D HA -0.161 4.479 4.640 0.000 0.000 0.193 326 D C 1.909 178.244 176.300 0.059 0.000 0.998 326 D CA 1.789 55.809 54.000 0.032 0.000 0.836 326 D CB -0.171 40.636 40.800 0.012 0.000 0.951 326 D HN 0.662 nan 8.370 nan 0.000 0.449 327 E N -0.220 120.022 120.200 0.070 0.000 2.158 327 E HA -0.020 4.330 4.350 0.000 0.000 0.191 327 E C 2.265 178.949 176.600 0.140 0.000 0.982 327 E CA 0.219 56.694 56.400 0.125 0.000 0.823 327 E CB 0.072 29.834 29.700 0.102 0.000 0.766 327 E HN 0.303 nan 8.360 nan 0.000 0.468 328 I N 0.646 121.268 120.570 0.087 0.000 2.163 328 I HA -0.263 3.907 4.170 0.000 0.000 0.240 328 I C 2.172 178.333 176.117 0.073 0.000 1.081 328 I CA 1.041 62.380 61.300 0.065 0.000 1.353 328 I CB -0.163 37.862 38.000 0.042 0.000 1.054 328 I HN 0.070 nan 8.210 nan 0.000 0.407 329 L N -0.638 120.635 121.223 0.082 0.000 2.079 329 L HA -0.286 4.054 4.340 0.000 0.000 0.210 329 L C 2.591 179.540 176.870 0.132 0.000 1.081 329 L CA 1.392 56.281 54.840 0.083 0.000 0.752 329 L CB -0.632 41.471 42.059 0.073 0.000 0.896 329 L HN 0.277 nan 8.230 nan 0.000 0.433 330 Y N 1.165 121.470 120.300 0.008 0.000 2.097 330 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 330 Y C 2.410 178.320 175.900 0.016 0.000 1.152 330 Y CA 2.121 60.228 58.100 0.012 0.000 1.136 330 Y CB -0.351 38.113 38.460 0.007 0.000 0.975 330 Y HN 0.246 nan 8.280 nan 0.000 0.498 331 E N -0.197 119.932 120.200 -0.118 0.000 2.106 331 E HA -0.151 4.200 4.350 0.000 0.000 0.192 331 E C 2.128 178.658 176.600 -0.118 0.000 0.984 331 E CA 1.002 57.274 56.400 -0.214 0.000 0.806 331 E CB -0.163 29.472 29.700 -0.109 0.000 0.750 331 E HN 0.293 nan 8.360 nan 0.000 0.458 332 K N -0.409 119.966 120.400 -0.041 0.000 2.286 332 K HA -0.143 4.177 4.320 0.000 0.000 0.203 332 K C 1.081 177.672 176.600 -0.016 0.000 1.045 332 K CA 1.054 57.331 56.287 -0.016 0.000 0.935 332 K CB -0.116 32.391 32.500 0.011 0.000 0.737 332 K HN 0.377 nan 8.250 nan 0.000 0.460 333 G N 0.979 109.765 108.800 -0.024 0.000 2.144 333 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 333 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 333 G C 0.110 175.044 174.900 0.058 0.000 0.988 333 G CA -0.192 44.908 45.100 -0.001 0.000 0.659 333 G HN 0.211 nan 8.290 nan 0.000 0.522 334 I N 1.165 121.780 120.570 0.074 0.000 2.416 334 I HA 0.312 4.482 4.170 0.000 0.000 0.288 334 I C 0.601 176.777 176.117 0.098 0.000 1.051 334 I CA -0.879 60.467 61.300 0.077 0.000 1.375 334 I CB 1.153 39.188 38.000 0.059 0.000 1.407 334 I HN 0.068 nan 8.210 nan 0.000 0.516 335 L N 8.731 130.003 121.223 0.082 0.000 2.313 335 L HA 0.350 4.690 4.340 0.000 0.000 0.282 335 L C -0.333 176.554 176.870 0.029 0.000 1.092 335 L CA 0.427 55.309 54.840 0.069 0.000 0.831 335 L CB 0.237 42.354 42.059 0.096 0.000 1.159 335 L HN 0.394 nan 8.230 nan 0.000 0.442 336 I N 6.490 127.055 120.570 -0.007 0.000 2.377 336 I HA 0.298 4.468 4.170 0.000 0.000 0.293 336 I C -0.312 175.775 176.117 -0.051 0.000 0.987 336 I CA -0.569 60.717 61.300 -0.023 0.000 1.185 336 I CB 1.817 39.799 38.000 -0.029 0.000 1.341 336 I HN 0.545 nan 8.210 nan 0.000 0.455 337 I N 8.962 129.512 120.570 -0.033 0.000 2.310 337 I HA 0.219 4.389 4.170 0.000 0.000 0.287 337 I C -2.101 173.970 176.117 -0.076 0.000 1.073 337 I CA -1.861 59.414 61.300 -0.042 0.000 1.216 337 I CB 0.979 38.977 38.000 -0.002 0.000 1.415 337 I HN 0.206 nan 8.210 nan 0.000 0.480 338 P HA -0.025 nan 4.420 nan 0.000 0.264 338 P C 0.063 177.253 177.300 -0.182 0.000 1.193 338 P CA -0.009 62.987 63.100 -0.172 0.000 0.763 338 P CB 0.671 32.181 31.700 -0.316 0.000 0.810 339 D N 5.752 126.136 120.400 -0.027 0.000 2.495 339 D HA -0.336 4.305 4.640 0.000 0.000 0.201 339 D C 1.594 177.943 176.300 0.081 0.000 1.041 339 D CA 1.962 56.006 54.000 0.073 0.000 0.890 339 D CB -1.909 39.010 40.800 0.197 0.000 1.089 339 D HN 0.491 nan 8.370 nan 0.000 0.471 340 F N -0.146 119.895 119.950 0.152 0.000 2.304 340 F HA -0.126 4.401 4.527 0.000 0.000 0.301 340 F C 2.115 177.938 175.800 0.039 0.000 1.052 340 F CA 1.259 59.323 58.000 0.106 0.000 1.389 340 F CB -0.742 38.304 39.000 0.077 0.000 1.081 340 F HN 0.203 nan 8.300 nan 0.000 0.538 341 L N -0.303 120.789 121.223 -0.218 0.000 2.269 341 L HA 0.125 4.465 4.340 0.000 0.000 0.200 341 L C 2.347 179.196 176.870 -0.034 0.000 1.069 341 L CA 1.237 55.997 54.840 -0.133 0.000 0.804 341 L CB -1.098 40.822 42.059 -0.232 0.000 0.987 341 L HN 0.334 nan 8.230 nan 0.000 0.468 342 C N 2.044 121.317 119.300 -0.045 0.000 2.413 342 C HA -0.131 4.329 4.460 0.000 0.000 0.278 342 C C 2.295 177.293 174.990 0.014 0.000 1.224 342 C CA 1.361 60.374 59.018 -0.009 0.000 1.732 342 C CB -1.338 26.392 27.740 -0.016 0.000 2.050 342 C HN 0.886 nan 8.230 nan 0.000 0.463 343 N N 1.056 119.777 118.700 0.036 0.000 2.362 343 N HA 0.209 4.949 4.740 0.000 0.000 0.211 343 N C 0.696 176.239 175.510 0.054 0.000 1.170 343 N CA 0.882 53.957 53.050 0.042 0.000 0.828 343 N CB -0.426 38.093 38.487 0.053 0.000 1.034 343 N HN 0.491 nan 8.380 nan 0.000 0.475 344 A N -0.298 122.558 122.820 0.060 0.000 2.206 344 A HA 0.266 4.587 4.320 0.000 0.000 0.211 344 A C 2.124 179.732 177.584 0.041 0.000 1.158 344 A CA 0.584 52.658 52.037 0.062 0.000 0.761 344 A CB -0.946 18.098 19.000 0.073 0.000 0.801 344 A HN 0.409 nan 8.150 nan 0.000 0.473 345 G N 0.276 109.102 108.800 0.043 0.000 2.469 345 G HA2 -0.100 3.861 3.960 0.000 0.000 0.220 345 G HA3 -0.100 3.861 3.960 0.000 0.000 0.220 345 G C 1.490 176.405 174.900 0.026 0.000 1.136 345 G CA 1.192 46.321 45.100 0.048 0.000 0.759 345 G HN 0.637 nan 8.290 nan 0.000 0.562 346 G N -0.130 108.681 108.800 0.017 0.000 2.442 346 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 346 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 346 G C 1.729 176.629 174.900 0.000 0.000 1.141 346 G CA 1.243 46.347 45.100 0.007 0.000 0.763 346 G HN 0.496 nan 8.290 nan 0.000 0.554 347 V N 0.201 120.114 119.914 -0.002 0.000 2.878 347 V HA 0.009 4.129 4.120 0.000 0.000 0.250 347 V C 2.782 178.873 176.094 -0.005 0.000 1.075 347 V CA 2.319 64.614 62.300 -0.008 0.000 1.096 347 V CB -0.348 31.468 31.823 -0.011 0.000 0.724 347 V HN 0.340 nan 8.190 nan 0.000 0.467 348 T N -0.050 114.474 114.554 -0.050 0.000 2.867 348 T HA -0.111 4.239 4.350 0.000 0.000 0.268 348 T C 1.816 176.286 174.700 -0.383 0.000 1.057 348 T CA 1.766 63.758 62.100 -0.180 0.000 1.136 348 T CB -0.011 68.761 68.868 -0.160 0.000 0.874 348 T HN 0.360 nan 8.240 nan 0.000 0.466 349 V N 1.794 121.617 119.914 -0.151 0.000 2.591 349 V HA -0.084 4.036 4.120 0.000 0.000 0.249 349 V C 2.703 178.846 176.094 0.081 0.000 1.053 349 V CA 1.733 64.041 62.300 0.013 0.000 1.068 349 V CB -0.430 31.462 31.823 0.115 0.000 0.689 349 V HN 0.615 nan 8.190 nan 0.000 0.462 350 S N -0.512 115.221 115.700 0.055 0.000 2.481 350 S HA -0.210 4.260 4.470 0.000 0.000 0.231 350 S C 1.954 176.666 174.600 0.185 0.000 0.996 350 S CA 1.339 59.587 58.200 0.079 0.000 0.942 350 S CB -0.483 62.727 63.200 0.016 0.000 0.768 350 S HN 0.702 nan 8.310 nan 0.000 0.520 351 Y N 1.540 121.895 120.300 0.093 0.000 2.176 351 Y HA 0.129 4.679 4.550 0.000 0.000 0.291 351 Y C 1.636 177.759 175.900 0.370 0.000 1.122 351 Y CA 0.951 59.223 58.100 0.287 0.000 1.128 351 Y CB -0.853 37.698 38.460 0.152 0.000 1.005 351 Y HN 0.206 nan 8.280 nan 0.000 0.509 352 F N 1.695 121.639 119.950 -0.009 0.000 2.147 352 F HA -0.227 4.300 4.527 0.000 0.000 0.301 352 F C 2.614 178.160 175.800 -0.424 0.000 1.084 352 F CA 1.652 59.492 58.000 -0.268 0.000 1.268 352 F CB -1.271 37.713 39.000 -0.026 0.000 1.009 352 F HN 0.358 nan 8.300 nan 0.000 0.486 353 E N -0.848 119.370 120.200 0.030 0.000 2.047 353 E HA -0.280 4.070 4.350 0.000 0.000 0.191 353 E C 2.303 178.899 176.600 -0.007 0.000 0.987 353 E CA 1.495 57.873 56.400 -0.037 0.000 0.799 353 E CB -0.617 29.110 29.700 0.046 0.000 0.752 353 E HN 0.449 nan 8.360 nan 0.000 0.449 354 W N 0.909 122.158 121.300 -0.084 0.000 2.358 354 W HA -0.212 4.448 4.660 0.000 0.000 0.303 354 W C 1.841 178.290 176.519 -0.117 0.000 1.208 354 W CA 1.736 59.058 57.345 -0.039 0.000 1.274 354 W CB -0.393 29.135 29.460 0.114 0.000 1.138 354 W HN -0.060 nan 8.180 nan 0.000 0.515 355 V N 1.369 121.214 119.914 -0.116 0.000 2.233 355 V HA -0.408 3.712 4.120 0.000 0.000 0.247 355 V C 2.403 178.229 176.094 -0.446 0.000 1.050 355 V CA 2.600 64.677 62.300 -0.371 0.000 1.010 355 V CB -1.410 30.283 31.823 -0.217 0.000 0.637 355 V HN 0.285 nan 8.190 nan 0.000 0.444 356 Q N -0.028 119.412 119.800 -0.601 0.000 2.112 356 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 356 Q C 2.140 177.702 176.000 -0.730 0.000 0.987 356 Q CA 2.150 57.445 55.803 -0.846 0.000 0.858 356 Q CB -0.429 27.597 28.738 -1.186 0.000 0.905 356 Q HN 0.738 nan 8.270 nan 0.000 0.420 357 N N 0.488 118.951 118.700 -0.395 0.000 2.120 357 N HA -0.132 4.608 4.740 0.000 0.000 0.188 357 N C 2.046 177.429 175.510 -0.213 0.000 1.024 357 N CA 1.269 54.246 53.050 -0.122 0.000 0.852 357 N CB -0.212 38.295 38.487 0.034 0.000 1.003 357 N HN 0.378 nan 8.380 nan 0.000 0.424 358 I N -1.018 119.324 120.570 -0.380 0.000 2.617 358 I HA -0.036 4.134 4.170 0.000 0.000 0.256 358 I C 1.886 177.860 176.117 -0.238 0.000 1.167 358 I CA 1.120 62.202 61.300 -0.362 0.000 1.469 358 I CB -0.376 37.264 38.000 -0.599 0.000 1.098 358 I HN 0.022 nan 8.210 nan 0.000 0.436 359 T N -2.797 111.606 114.554 -0.252 0.000 3.040 359 T HA 0.422 4.772 4.350 0.000 0.000 0.250 359 T C 1.680 176.297 174.700 -0.139 0.000 1.058 359 T CA 0.390 62.390 62.100 -0.166 0.000 0.988 359 T CB 0.332 69.119 68.868 -0.135 0.000 0.993 359 T HN 0.640 nan 8.240 nan 0.000 0.519 360 G N 1.455 110.146 108.800 -0.181 0.000 2.220 360 G HA2 -0.268 3.692 3.960 0.000 0.000 0.269 360 G HA3 -0.268 3.692 3.960 0.000 0.000 0.269 360 G C -0.126 174.746 174.900 -0.045 0.000 0.977 360 G CA 0.306 45.373 45.100 -0.054 0.000 0.634 360 G HN 0.692 nan 8.290 nan 0.000 0.539 361 D N 0.353 120.633 120.400 -0.200 0.000 2.396 361 D HA 0.519 5.159 4.640 0.000 0.000 0.225 361 D C -0.157 175.984 176.300 -0.266 0.000 1.121 361 D CA -0.519 53.433 54.000 -0.079 0.000 0.853 361 D CB 0.017 40.837 40.800 0.033 0.000 1.043 361 D HN 0.225 nan 8.370 nan 0.000 0.500 362 Y N 2.586 122.923 120.300 0.061 0.000 2.308 362 Y HA 0.345 4.895 4.550 0.000 0.000 0.329 362 Y C 0.378 176.405 175.900 0.211 0.000 1.111 362 Y CA -0.685 57.426 58.100 0.019 0.000 1.179 362 Y CB 0.674 39.128 38.460 -0.010 0.000 1.201 362 Y HN 0.271 nan 8.280 nan 0.000 0.483 363 W N 0.774 122.116 121.300 0.070 0.000 2.367 363 W HA 0.500 5.160 4.660 0.000 0.000 0.369 363 W C 0.108 176.650 176.519 0.039 0.000 1.276 363 W CA -1.504 55.848 57.345 0.012 0.000 1.415 363 W CB 0.062 29.482 29.460 -0.068 0.000 1.306 363 W HN 0.410 nan 8.180 nan 0.000 0.669 364 T N -2.348 112.364 114.554 0.263 0.000 2.907 364 T HA 0.354 4.704 4.350 0.000 0.000 0.284 364 T C 0.859 175.645 174.700 0.144 0.000 1.004 364 T CA -0.626 61.565 62.100 0.153 0.000 1.063 364 T CB 1.621 70.542 68.868 0.088 0.000 0.992 364 T HN 0.155 nan 8.240 nan 0.000 0.483 365 V N 2.412 122.392 119.914 0.112 0.000 2.222 365 V HA -0.259 3.861 4.120 0.000 0.000 0.252 365 V C 2.806 178.955 176.094 0.092 0.000 1.060 365 V CA 2.825 65.186 62.300 0.103 0.000 1.027 365 V CB -1.243 30.626 31.823 0.076 0.000 0.644 365 V HN 1.140 nan 8.190 nan 0.000 0.448 366 E N 0.511 120.749 120.200 0.064 0.000 2.086 366 E HA -0.329 4.021 4.350 0.000 0.000 0.205 366 E C 1.977 178.592 176.600 0.026 0.000 1.027 366 E CA 2.552 58.978 56.400 0.043 0.000 0.830 366 E CB -0.529 29.184 29.700 0.023 0.000 0.751 366 E HN 0.686 nan 8.360 nan 0.000 0.456 367 E N -0.577 119.631 120.200 0.012 0.000 2.013 367 E HA -0.233 4.117 4.350 0.000 0.000 0.202 367 E C 2.200 178.767 176.600 -0.055 0.000 1.018 367 E CA 2.265 58.627 56.400 -0.063 0.000 0.834 367 E CB -0.393 29.267 29.700 -0.066 0.000 0.770 367 E HN 0.387 nan 8.360 nan 0.000 0.459 368 T N 0.307 114.920 114.554 0.098 0.000 2.620 368 T HA -0.273 4.077 4.350 0.000 0.000 0.267 368 T C 1.855 176.622 174.700 0.111 0.000 1.044 368 T CA 1.900 64.089 62.100 0.148 0.000 1.161 368 T CB -0.313 68.702 68.868 0.245 0.000 0.862 368 T HN 0.117 nan 8.240 nan 0.000 0.438 369 R N 0.641 121.223 120.500 0.137 0.000 2.094 369 R HA -0.062 4.278 4.340 0.000 0.000 0.239 369 R C 2.712 179.077 176.300 0.109 0.000 1.137 369 R CA 1.543 57.748 56.100 0.175 0.000 0.943 369 R CB -0.651 29.742 30.300 0.155 0.000 0.850 369 R HN 0.417 nan 8.270 nan 0.000 0.433 370 A N 0.758 123.591 122.820 0.021 0.000 2.024 370 A HA -0.195 4.125 4.320 0.000 0.000 0.220 370 A C 1.752 179.312 177.584 -0.040 0.000 1.164 370 A CA 1.455 53.469 52.037 -0.038 0.000 0.643 370 A CB -0.295 18.666 19.000 -0.065 0.000 0.806 370 A HN 0.218 nan 8.150 nan 0.000 0.451 371 K N -1.236 119.141 120.400 -0.037 0.000 2.186 371 K HA 0.028 4.348 4.320 0.000 0.000 0.202 371 K C 1.834 178.670 176.600 0.394 0.000 1.052 371 K CA 0.719 57.008 56.287 0.003 0.000 0.965 371 K CB -0.279 31.916 32.500 -0.509 0.000 0.746 371 K HN 0.415 nan 8.250 nan 0.000 0.457 372 L N 2.497 124.005 121.223 0.475 0.000 1.961 372 L HA -0.191 4.149 4.340 0.000 0.000 0.209 372 L C 2.128 179.122 176.870 0.207 0.000 1.075 372 L CA 2.010 57.161 54.840 0.519 0.000 0.749 372 L CB -0.914 41.449 42.059 0.506 0.000 0.890 372 L HN 0.183 nan 8.230 nan 0.000 0.433 373 D N -0.058 120.276 120.400 -0.110 0.000 2.269 373 D HA -0.310 4.330 4.640 0.000 0.000 0.191 373 D C 2.007 178.186 176.300 -0.202 0.000 1.007 373 D CA 2.170 55.757 54.000 -0.687 0.000 0.855 373 D CB -0.146 40.178 40.800 -0.793 0.000 0.979 373 D HN 0.322 nan 8.370 nan 0.000 0.452 374 K N 0.084 120.436 120.400 -0.081 0.000 2.097 374 K HA -0.224 4.096 4.320 0.000 0.000 0.214 374 K C 2.295 178.947 176.600 0.087 0.000 1.052 374 K CA 1.412 57.708 56.287 0.015 0.000 0.932 374 K CB -0.202 32.323 32.500 0.042 0.000 0.716 374 K HN 0.282 nan 8.250 nan 0.000 0.455 375 K N 0.100 120.590 120.400 0.150 0.000 1.984 375 K HA -0.056 4.264 4.320 0.000 0.000 0.209 375 K C 2.174 178.859 176.600 0.141 0.000 1.046 375 K CA 0.991 57.377 56.287 0.165 0.000 0.934 375 K CB -0.230 32.395 32.500 0.209 0.000 0.717 375 K HN 0.079 nan 8.250 nan 0.000 0.438 376 M N 0.957 120.649 119.600 0.154 0.000 2.116 376 M HA -0.175 4.305 4.480 0.000 0.000 0.255 376 M C 2.221 178.623 176.300 0.171 0.000 1.075 376 M CA 1.731 57.134 55.300 0.172 0.000 1.087 376 M CB -1.689 31.078 32.600 0.278 0.000 1.340 376 M HN 0.151 nan 8.290 nan 0.000 0.402 377 T N 0.141 114.788 114.554 0.155 0.000 2.674 377 T HA -0.172 4.178 4.350 0.000 0.000 0.265 377 T C 1.994 176.914 174.700 0.366 0.000 1.039 377 T CA 1.543 63.780 62.100 0.229 0.000 1.150 377 T CB -0.105 68.875 68.868 0.188 0.000 0.864 377 T HN 0.353 nan 8.240 nan 0.000 0.427 378 K N 0.826 121.390 120.400 0.274 0.000 2.057 378 K HA -0.039 4.281 4.320 0.000 0.000 0.207 378 K C 2.548 179.291 176.600 0.237 0.000 1.049 378 K CA 1.257 57.709 56.287 0.275 0.000 0.931 378 K CB -0.379 32.223 32.500 0.170 0.000 0.714 378 K HN 0.273 nan 8.250 nan 0.000 0.440 379 A N 1.225 124.147 122.820 0.170 0.000 1.892 379 A HA -0.220 4.100 4.320 0.000 0.000 0.218 379 A C 2.011 179.645 177.584 0.083 0.000 1.188 379 A CA 1.688 53.789 52.037 0.107 0.000 0.631 379 A CB -0.911 18.141 19.000 0.086 0.000 0.822 379 A HN 0.509 nan 8.150 nan 0.000 0.447 380 F N -0.803 119.126 119.950 -0.035 0.000 2.011 380 F HA -0.235 4.292 4.527 0.001 0.000 0.296 380 F C 2.071 177.760 175.800 -0.184 0.000 1.144 380 F CA 2.135 60.022 58.000 -0.189 0.000 1.185 380 F CB -0.827 37.959 39.000 -0.357 0.000 0.961 380 F HN 0.387 nan 8.300 nan 0.000 0.485 381 W N 1.128 122.524 121.300 0.159 0.000 2.301 381 W HA -0.286 4.375 4.660 0.000 0.000 0.325 381 W C 2.457 178.965 176.519 -0.018 0.000 1.250 381 W CA 1.656 59.038 57.345 0.062 0.000 1.261 381 W CB -1.086 28.485 29.460 0.185 0.000 1.157 381 W HN 0.063 nan 8.180 nan 0.000 0.473 382 D N -0.308 120.226 120.400 0.224 0.000 2.263 382 D HA -0.221 4.419 4.640 0.000 0.000 0.193 382 D C 1.978 178.293 176.300 0.025 0.000 1.013 382 D CA 2.118 56.187 54.000 0.115 0.000 0.892 382 D CB -0.686 40.165 40.800 0.084 0.000 0.909 382 D HN 0.035 nan 8.370 nan 0.000 0.449 383 V N -0.645 119.216 119.914 -0.088 0.000 2.446 383 V HA -0.168 3.952 4.120 0.000 0.000 0.244 383 V C 1.939 177.930 176.094 -0.172 0.000 1.039 383 V CA 0.888 63.093 62.300 -0.159 0.000 1.045 383 V CB -0.584 31.079 31.823 -0.265 0.000 0.681 383 V HN 0.170 nan 8.190 nan 0.000 0.459 384 Y N 2.058 122.079 120.300 -0.464 0.000 2.165 384 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 384 Y C 2.248 178.174 175.900 0.043 0.000 1.155 384 Y CA 2.293 60.155 58.100 -0.397 0.000 1.164 384 Y CB -0.482 37.526 38.460 -0.753 0.000 0.978 384 Y HN 0.392 nan 8.280 nan 0.000 0.513 385 N N -1.575 117.227 118.700 0.171 0.000 2.270 385 N HA -0.133 4.607 4.740 0.000 0.000 0.181 385 N C 1.598 177.115 175.510 0.012 0.000 1.016 385 N CA 1.346 54.467 53.050 0.119 0.000 0.870 385 N CB -0.188 38.425 38.487 0.209 0.000 0.979 385 N HN 0.243 nan 8.380 nan 0.000 0.431 386 T N 0.256 114.816 114.554 0.011 0.000 2.622 386 T HA -0.240 4.110 4.350 0.000 0.000 0.266 386 T C 1.758 176.431 174.700 -0.046 0.000 1.047 386 T CA 1.844 63.935 62.100 -0.014 0.000 1.159 386 T CB -0.619 68.241 68.868 -0.012 0.000 0.863 386 T HN 0.554 nan 8.240 nan 0.000 0.422 387 H N 1.194 120.148 119.070 -0.194 0.000 2.352 387 H HA 0.002 4.558 4.556 0.000 0.000 0.299 387 H C 2.323 177.529 175.328 -0.204 0.000 1.097 387 H CA 1.844 57.754 56.048 -0.231 0.000 1.311 387 H CB -0.125 29.464 29.762 -0.288 0.000 1.377 387 H HN 0.235 nan 8.280 nan 0.000 0.504 388 K N 0.279 120.278 120.400 -0.668 0.000 1.977 388 K HA -0.293 4.027 4.320 0.000 0.000 0.218 388 K C 2.463 178.869 176.600 -0.324 0.000 1.051 388 K CA 2.077 57.986 56.287 -0.630 0.000 0.953 388 K CB -0.222 32.072 32.500 -0.342 0.000 0.727 388 K HN 0.599 nan 8.250 nan 0.000 0.445 389 E N 0.734 120.826 120.200 -0.179 0.000 2.070 389 E HA -0.240 4.111 4.350 0.000 0.000 0.197 389 E C 1.322 177.866 176.600 -0.094 0.000 1.004 389 E CA 1.811 58.151 56.400 -0.100 0.000 0.805 389 E CB 0.045 29.716 29.700 -0.049 0.000 0.744 389 E HN 0.195 nan 8.360 nan 0.000 0.451 390 K N 0.018 120.354 120.400 -0.106 0.000 2.444 390 K HA 0.051 4.372 4.320 0.000 0.000 0.193 390 K C -0.064 176.479 176.600 -0.094 0.000 1.024 390 K CA 0.446 56.689 56.287 -0.074 0.000 1.077 390 K CB -0.168 32.302 32.500 -0.050 0.000 0.833 390 K HN 0.266 nan 8.250 nan 0.000 0.517 391 N N 1.265 119.873 118.700 -0.153 0.000 2.708 391 N HA -0.183 4.557 4.740 0.000 0.000 0.255 391 N C -0.990 174.474 175.510 -0.077 0.000 1.046 391 N CA 0.257 53.242 53.050 -0.108 0.000 0.715 391 N CB -0.954 37.509 38.487 -0.039 0.000 0.895 391 N HN 0.327 nan 8.380 nan 0.000 0.545 392 I N -3.126 117.330 120.570 -0.191 0.000 3.191 392 I HA 0.522 4.692 4.170 0.000 0.000 0.313 392 I C -0.034 175.818 176.117 -0.442 0.000 1.193 392 I CA -1.329 59.754 61.300 -0.362 0.000 0.968 392 I CB 1.262 38.902 38.000 -0.600 0.000 1.262 392 I HN 0.130 nan 8.210 nan 0.000 0.456 393 N N 2.707 120.979 118.700 -0.714 0.000 2.482 393 N HA 0.177 4.917 4.740 0.000 0.000 0.260 393 N C 0.652 175.939 175.510 -0.372 0.000 1.236 393 N CA -0.446 52.175 53.050 -0.716 0.000 0.938 393 N CB 0.647 38.697 38.487 -0.728 0.000 1.128 393 N HN 0.725 nan 8.380 nan 0.000 0.448 394 M N 0.932 120.306 119.600 -0.376 0.000 2.088 394 M HA -0.202 4.278 4.480 0.000 0.000 0.256 394 M C 2.042 178.209 176.300 -0.221 0.000 1.071 394 M CA 1.794 56.892 55.300 -0.337 0.000 1.097 394 M CB -1.280 31.113 32.600 -0.345 0.000 1.315 394 M HN 0.858 nan 8.290 nan 0.000 0.406 395 R N 0.268 120.667 120.500 -0.167 0.000 2.103 395 R HA -0.204 4.136 4.340 0.000 0.000 0.242 395 R C 1.666 177.999 176.300 0.055 0.000 1.142 395 R CA 2.086 58.160 56.100 -0.042 0.000 0.960 395 R CB -0.169 30.149 30.300 0.031 0.000 0.858 395 R HN 0.316 nan 8.270 nan 0.000 0.439 396 D N -0.007 120.344 120.400 -0.081 0.000 2.097 396 D HA -0.090 4.550 4.640 0.000 0.000 0.197 396 D C 1.763 178.025 176.300 -0.064 0.000 0.984 396 D CA 1.561 55.498 54.000 -0.104 0.000 0.826 396 D CB -0.308 40.298 40.800 -0.323 0.000 0.973 396 D HN 0.412 nan 8.370 nan 0.000 0.460 397 A N 0.986 123.733 122.820 -0.123 0.000 1.933 397 A HA -0.069 4.252 4.320 0.000 0.000 0.218 397 A C 2.269 179.829 177.584 -0.039 0.000 1.175 397 A CA 2.178 54.164 52.037 -0.085 0.000 0.628 397 A CB -0.634 18.314 19.000 -0.087 0.000 0.814 397 A HN 0.237 nan 8.150 nan 0.000 0.444 398 A N -1.137 121.654 122.820 -0.048 0.000 1.845 398 A HA -0.103 4.218 4.320 0.000 0.000 0.215 398 A C 2.045 179.687 177.584 0.097 0.000 1.195 398 A CA 1.590 53.592 52.037 -0.057 0.000 0.616 398 A CB -1.041 17.769 19.000 -0.316 0.000 0.832 398 A HN 0.541 nan 8.150 nan 0.000 0.443 399 Y N -0.026 120.345 120.300 0.119 0.000 2.139 399 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 399 Y C 2.658 178.495 175.900 -0.106 0.000 1.179 399 Y CA 1.758 59.844 58.100 -0.024 0.000 1.161 399 Y CB -0.623 37.757 38.460 -0.134 0.000 0.970 399 Y HN 0.102 nan 8.280 nan 0.000 0.511 400 V N -1.115 118.851 119.914 0.087 0.000 2.233 400 V HA -0.324 3.796 4.120 0.000 0.000 0.247 400 V C 2.229 178.336 176.094 0.021 0.000 1.050 400 V CA 1.916 64.234 62.300 0.031 0.000 1.010 400 V CB -0.909 30.929 31.823 0.025 0.000 0.637 400 V HN 0.241 nan 8.190 nan 0.000 0.444 401 V N -0.061 119.868 119.914 0.025 0.000 2.407 401 V HA -0.264 3.856 4.120 0.000 0.000 0.248 401 V C 2.544 178.666 176.094 0.047 0.000 1.055 401 V CA 1.960 64.278 62.300 0.031 0.000 1.049 401 V CB -1.105 30.731 31.823 0.022 0.000 0.662 401 V HN 0.577 nan 8.190 nan 0.000 0.455 402 A N 0.029 122.877 122.820 0.047 0.000 1.824 402 A HA -0.166 4.154 4.320 0.000 0.000 0.215 402 A C 2.346 179.973 177.584 0.071 0.000 1.209 402 A CA 2.110 54.194 52.037 0.078 0.000 0.614 402 A CB -1.006 18.024 19.000 0.049 0.000 0.852 402 A HN 0.274 nan 8.150 nan 0.000 0.447 403 V N 0.850 120.705 119.914 -0.098 0.000 2.453 403 V HA -0.270 3.850 4.120 0.000 0.000 0.252 403 V C 2.947 179.058 176.094 0.029 0.000 1.068 403 V CA 2.482 64.689 62.300 -0.155 0.000 1.070 403 V CB -1.086 30.512 31.823 -0.374 0.000 0.664 403 V HN 0.820 nan 8.190 nan 0.000 0.461 404 S N 0.527 116.252 115.700 0.042 0.000 2.359 404 S HA -0.307 4.163 4.470 0.000 0.000 0.223 404 S C 2.154 176.830 174.600 0.126 0.000 1.039 404 S CA 2.056 60.318 58.200 0.104 0.000 1.042 404 S CB -0.378 62.865 63.200 0.072 0.000 0.915 404 S HN 0.602 nan 8.310 nan 0.000 0.439 405 R N -0.023 120.534 120.500 0.094 0.000 2.120 405 R HA 0.025 4.365 4.340 0.000 0.000 0.234 405 R C 2.313 178.661 176.300 0.079 0.000 1.123 405 R CA 1.403 57.544 56.100 0.070 0.000 0.975 405 R CB -0.534 29.802 30.300 0.061 0.000 0.866 405 R HN 0.386 nan 8.270 nan 0.000 0.446 406 V N -0.095 119.908 119.914 0.148 0.000 2.667 406 V HA -0.219 3.901 4.120 0.000 0.000 0.252 406 V C 1.746 177.936 176.094 0.160 0.000 1.065 406 V CA 1.339 63.744 62.300 0.176 0.000 1.083 406 V CB -0.524 31.515 31.823 0.362 0.000 0.692 406 V HN 0.310 nan 8.190 nan 0.000 0.468 407 Y N 1.046 121.359 120.300 0.021 0.000 2.243 407 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 407 Y C 2.547 178.412 175.900 -0.058 0.000 1.124 407 Y CA 1.732 59.822 58.100 -0.016 0.000 1.159 407 Y CB -0.423 38.032 38.460 -0.008 0.000 1.008 407 Y HN 0.215 nan 8.280 nan 0.000 0.527 408 Q N 0.872 120.618 119.800 -0.089 0.000 2.014 408 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 408 Q C 2.495 178.363 176.000 -0.220 0.000 0.993 408 Q CA 2.526 58.204 55.803 -0.208 0.000 0.850 408 Q CB -1.079 27.598 28.738 -0.103 0.000 0.916 408 Q HN 0.534 nan 8.270 nan 0.000 0.417 409 A N 0.054 122.773 122.820 -0.168 0.000 1.884 409 A HA -0.278 4.042 4.320 0.000 0.000 0.219 409 A C 2.151 179.489 177.584 -0.410 0.000 1.197 409 A CA 2.529 54.420 52.037 -0.242 0.000 0.637 409 A CB -0.786 18.097 19.000 -0.195 0.000 0.827 409 A HN 0.541 nan 8.150 nan 0.000 0.450 410 M N -1.149 118.197 119.600 -0.424 0.000 2.279 410 M HA -0.114 4.366 4.480 0.000 0.000 0.264 410 M C 2.092 178.162 176.300 -0.385 0.000 1.062 410 M CA 1.746 56.698 55.300 -0.580 0.000 1.099 410 M CB -0.236 32.182 32.600 -0.303 0.000 1.394 410 M HN 0.368 nan 8.290 nan 0.000 0.426 411 K N 0.394 120.603 120.400 -0.319 0.000 2.031 411 K HA -0.126 4.194 4.320 0.000 0.000 0.205 411 K C 1.427 177.890 176.600 -0.228 0.000 1.049 411 K CA 1.250 57.369 56.287 -0.280 0.000 0.939 411 K CB 0.078 32.329 32.500 -0.416 0.000 0.717 411 K HN 0.186 nan 8.250 nan 0.000 0.438 412 D N 0.213 120.467 120.400 -0.243 0.000 2.218 412 D HA -0.111 4.530 4.640 0.000 0.000 0.204 412 D C 1.738 177.923 176.300 -0.191 0.000 0.976 412 D CA 0.962 54.849 54.000 -0.189 0.000 0.853 412 D CB 0.092 40.790 40.800 -0.170 0.000 0.939 412 D HN 0.192 nan 8.370 nan 0.000 0.481 413 R N -0.528 119.790 120.500 -0.303 0.000 2.161 413 R HA 0.130 4.470 4.340 0.000 0.000 0.213 413 R C 1.385 177.609 176.300 -0.126 0.000 1.055 413 R CA 0.794 56.709 56.100 -0.308 0.000 0.996 413 R CB 0.247 30.084 30.300 -0.772 0.000 0.901 413 R HN 0.147 nan 8.270 nan 0.000 0.456 414 G N -0.215 108.522 108.800 -0.106 0.000 2.130 414 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 414 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 414 G C 0.258 175.259 174.900 0.169 0.000 0.999 414 G CA -0.021 45.093 45.100 0.024 0.000 0.686 414 G HN 0.240 nan 8.290 nan 0.000 0.515 415 W N 0.201 121.422 121.300 -0.133 0.000 2.381 415 W HA 0.291 4.951 4.660 0.000 0.000 0.301 415 W C 1.658 178.083 176.519 -0.157 0.000 1.205 415 W CA 1.418 58.654 57.345 -0.183 0.000 1.285 415 W CB -0.336 28.869 29.460 -0.425 0.000 1.133 415 W HN 0.601 nan 8.180 nan 0.000 0.521 416 I N -2.839 117.774 120.570 0.071 0.000 2.545 416 I HA 0.433 4.603 4.170 0.000 0.000 0.292 416 I C 0.628 176.767 176.117 0.037 0.000 1.040 416 I CA -1.054 60.281 61.300 0.059 0.000 1.068 416 I CB 2.079 40.118 38.000 0.065 0.000 1.251 416 I HN -0.467 nan 8.210 nan 0.000 0.424 417 K N 3.155 123.584 120.400 0.049 0.000 2.296 417 K HA 0.092 4.412 4.320 0.000 0.000 0.200 417 K C 0.299 176.908 176.600 0.015 0.000 1.048 417 K CA 1.074 57.377 56.287 0.026 0.000 0.966 417 K CB -0.106 32.415 32.500 0.034 0.000 0.754 417 K HN 0.788 nan 8.250 nan 0.000 0.466 418 K N 0.000 120.430 120.400 0.049 0.000 2.780 418 K HA 0.000 4.320 4.320 0.000 0.000 0.191 418 K CA 0.000 56.324 56.287 0.061 0.000 0.838 418 K CB 0.000 32.537 32.500 0.062 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543