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 2og9_1_A DATA FIRST_RESID 11 DATA SEQUENCE PSDRITWVRI SSCYLPLATP IXXXXXXXXX XXXXTEIAIL FAEIETAGGH DATA SEQUENCE QGLGFSYSKR AGGPGQFAHA REIAPALIGE DPSDIAKLWD KLCWAGASAG DATA SEQUENCE RSGLSTQAIG AFDVALWDLK AKRAGLSLAK LLGSYRDSVR CYNTSGGFLH DATA SEQUENCE TPIDQLXVNA SASIERGIGG IKLKVGQPDG ALDIARVTAV RKHLGDAVPL DATA SEQUENCE XVDANQQWDR PTAQRXCRIF EPFNLVWIEE PLDAYDHEGH AALALQFDTP DATA SEQUENCE IATGEXLTSA AEHGDLIRHR AADYLXPDAP RVGGITPFLK IASLAEHAGL DATA SEQUENCE XLAPHFAXEL HVHLAAAYPR EPWVEHFEWL EPLFNERIEI RDGRXLVPTR DATA SEQUENCE PGLGLTLSGQ VKAWTREEAQ VGTRP 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.296 177.300 -0.007 0.000 1.155 11 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 11 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 12 S N -0.794 114.896 115.700 -0.017 0.000 2.382 12 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 12 S C 0.618 175.213 174.600 -0.008 0.000 1.027 12 S CA 1.843 60.031 58.200 -0.021 0.000 0.991 12 S CB -0.067 63.105 63.200 -0.046 0.000 0.823 12 S HN 0.610 nan 8.310 nan 0.000 0.469 13 D N -0.731 119.665 120.400 -0.005 0.000 2.838 13 D HA 0.438 5.077 4.640 -0.001 0.000 0.334 13 D C -1.631 174.680 176.300 0.018 0.000 1.315 13 D CA -0.649 53.364 54.000 0.021 0.000 0.917 13 D CB 1.382 42.197 40.800 0.025 0.000 1.435 13 D HN 0.123 nan 8.370 nan 0.000 0.517 14 R N 1.243 121.764 120.500 0.035 0.000 2.515 14 R HA 0.379 4.718 4.340 -0.001 0.000 0.278 14 R C -1.014 175.313 176.300 0.045 0.000 1.107 14 R CA -0.486 55.632 56.100 0.029 0.000 0.945 14 R CB 0.866 31.182 30.300 0.025 0.000 1.219 14 R HN 0.482 nan 8.270 nan 0.000 0.434 15 I N 4.041 124.632 120.570 0.035 0.000 2.533 15 I HA 0.012 4.182 4.170 -0.001 0.000 0.284 15 I C 1.518 177.674 176.117 0.064 0.000 1.109 15 I CA 0.467 61.798 61.300 0.052 0.000 1.412 15 I CB 1.451 39.461 38.000 0.016 0.000 1.396 15 I HN 0.752 nan 8.210 nan 0.000 0.543 16 T N 1.057 115.680 114.554 0.115 0.000 2.958 16 T HA 0.094 4.443 4.350 -0.001 0.000 0.256 16 T C -0.384 174.457 174.700 0.234 0.000 0.983 16 T CA -0.405 61.776 62.100 0.134 0.000 0.924 16 T CB 0.224 69.163 68.868 0.119 0.000 1.136 16 T HN 0.579 nan 8.240 nan 0.000 0.506 17 W N 0.901 122.215 121.300 0.023 0.000 3.256 17 W HA 0.643 5.302 4.660 -0.000 0.000 0.324 17 W C -2.461 174.089 176.519 0.053 0.000 1.196 17 W CA -0.957 56.409 57.345 0.034 0.000 1.206 17 W CB 1.876 31.360 29.460 0.040 0.000 1.385 17 W HN -0.019 nan 8.180 nan 0.000 0.522 18 V N 5.617 125.139 119.914 -0.654 0.000 2.733 18 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 18 V C -0.930 174.601 176.094 -0.939 0.000 1.084 18 V CA -1.074 60.857 62.300 -0.615 0.000 0.905 18 V CB 1.903 33.575 31.823 -0.251 0.000 1.010 18 V HN 0.531 nan 8.190 nan 0.000 0.424 19 R N 4.645 124.662 120.500 -0.805 0.000 2.575 19 R HA 0.801 5.141 4.340 -0.001 0.000 0.293 19 R C -1.293 174.957 176.300 -0.082 0.000 0.983 19 R CA -0.570 55.232 56.100 -0.495 0.000 0.887 19 R CB 1.745 31.708 30.300 -0.562 0.000 1.184 19 R HN 0.854 nan 8.270 nan 0.000 0.445 20 I N 0.295 120.899 120.570 0.057 0.000 2.530 20 I HA 0.630 4.799 4.170 -0.001 0.000 0.297 20 I C -0.951 175.375 176.117 0.348 0.000 1.011 20 I CA -0.742 60.666 61.300 0.179 0.000 1.107 20 I CB 2.497 40.567 38.000 0.116 0.000 1.285 20 I HN 0.415 nan 8.210 nan 0.000 0.436 21 S N 3.145 119.062 115.700 0.360 0.000 2.547 21 S HA 0.422 4.891 4.470 -0.001 0.000 0.281 21 S C -0.607 174.156 174.600 0.272 0.000 1.118 21 S CA -0.673 57.718 58.200 0.319 0.000 0.947 21 S CB 1.833 65.213 63.200 0.301 0.000 1.053 21 S HN 0.719 nan 8.310 nan 0.000 0.482 22 S N 1.671 117.411 115.700 0.066 0.000 2.474 22 S HA 0.395 4.865 4.470 -0.001 0.000 0.320 22 S C -0.451 174.178 174.600 0.048 0.000 1.067 22 S CA -0.484 57.707 58.200 -0.014 0.000 1.127 22 S CB -0.234 62.845 63.200 -0.201 0.000 0.971 22 S HN 0.832 nan 8.310 nan 0.000 0.472 23 C N 7.075 126.403 119.300 0.047 0.000 2.281 23 C HA 0.592 5.052 4.460 -0.001 0.000 0.325 23 C C -0.843 174.121 174.990 -0.044 0.000 1.282 23 C CA -0.729 58.386 59.018 0.162 0.000 1.640 23 C CB -1.017 26.948 27.740 0.376 0.000 2.288 23 C HN 0.877 nan 8.230 nan 0.000 0.507 24 Y N 5.962 126.295 120.300 0.056 0.000 2.518 24 Y HA 0.413 4.962 4.550 -0.001 0.000 0.344 24 Y C 0.339 176.067 175.900 -0.288 0.000 0.982 24 Y CA -0.459 57.595 58.100 -0.077 0.000 1.234 24 Y CB 0.716 39.126 38.460 -0.084 0.000 1.114 24 Y HN 0.640 nan 8.280 nan 0.000 0.515 25 L N 8.399 129.473 121.223 -0.248 0.000 2.385 25 L HA 0.389 4.728 4.340 -0.001 0.000 0.281 25 L C -2.457 174.091 176.870 -0.536 0.000 1.106 25 L CA -2.066 52.461 54.840 -0.523 0.000 0.856 25 L CB 0.188 42.093 42.059 -0.256 0.000 1.186 25 L HN 0.279 nan 8.230 nan 0.000 0.453 26 P HA 0.159 nan 4.420 nan 0.000 0.280 26 P C -1.062 176.007 177.300 -0.385 0.000 1.244 26 P CA -0.298 62.503 63.100 -0.498 0.000 0.784 26 P CB 1.035 32.432 31.700 -0.505 0.000 0.913 27 L N 2.752 123.792 121.223 -0.304 0.000 2.289 27 L HA 0.346 4.685 4.340 -0.001 0.000 0.285 27 L C 1.829 178.544 176.870 -0.258 0.000 1.049 27 L CA -0.725 53.909 54.840 -0.343 0.000 0.804 27 L CB 1.262 43.046 42.059 -0.459 0.000 1.195 27 L HN 0.382 nan 8.230 nan 0.000 0.428 28 A N 2.095 124.784 122.820 -0.218 0.000 2.019 28 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 28 A C 1.135 178.649 177.584 -0.117 0.000 1.164 28 A CA 1.597 53.560 52.037 -0.123 0.000 0.644 28 A CB -0.193 18.766 19.000 -0.067 0.000 0.805 28 A HN 0.654 nan 8.150 nan 0.000 0.449 29 T N 0.294 114.743 114.554 -0.176 0.000 2.906 29 T HA 0.531 4.880 4.350 -0.001 0.000 0.302 29 T C -3.178 171.396 174.700 -0.211 0.000 1.002 29 T CA -1.923 60.102 62.100 -0.126 0.000 0.988 29 T CB 1.016 69.883 68.868 -0.001 0.000 0.972 29 T HN -0.038 nan 8.240 nan 0.000 0.447 30 P HA 0.318 nan 4.420 nan 0.000 0.267 30 P C -0.304 176.845 177.300 -0.251 0.000 1.200 30 P CA -0.523 62.454 63.100 -0.204 0.000 0.772 30 P CB 0.379 31.987 31.700 -0.154 0.000 0.855 46 E N 0.650 120.790 120.200 -0.100 0.000 2.423 46 E HA 0.736 5.085 4.350 -0.001 0.000 0.280 46 E C -1.799 174.787 176.600 -0.023 0.000 1.030 46 E CA -1.402 54.945 56.400 -0.088 0.000 0.812 46 E CB 1.464 31.140 29.700 -0.040 0.000 1.313 46 E HN 0.296 nan 8.360 nan 0.000 0.456 47 I N 0.906 121.457 120.570 -0.031 0.000 2.499 47 I HA 0.505 4.675 4.170 -0.001 0.000 0.288 47 I C -0.687 175.368 176.117 -0.104 0.000 1.048 47 I CA -1.063 60.241 61.300 0.006 0.000 1.062 47 I CB 2.015 40.065 38.000 0.083 0.000 1.238 47 I HN 0.737 nan 8.210 nan 0.000 0.426 48 A N 7.880 130.593 122.820 -0.178 0.000 2.354 48 A HA 0.637 4.956 4.320 -0.001 0.000 0.281 48 A C -0.399 177.034 177.584 -0.252 0.000 1.174 48 A CA -0.209 51.519 52.037 -0.515 0.000 0.828 48 A CB 0.047 18.695 19.000 -0.586 0.000 1.099 48 A HN 0.509 nan 8.150 nan 0.000 0.516 49 I N 3.400 123.793 120.570 -0.296 0.000 2.404 49 I HA 0.271 4.440 4.170 -0.001 0.000 0.293 49 I C -0.475 175.463 176.117 -0.298 0.000 0.992 49 I CA -0.662 60.482 61.300 -0.259 0.000 1.149 49 I CB 1.353 39.075 38.000 -0.463 0.000 1.315 49 I HN 0.581 nan 8.210 nan 0.000 0.446 50 L N 7.418 128.525 121.223 -0.192 0.000 2.262 50 L HA 0.529 4.868 4.340 -0.001 0.000 0.288 50 L C -1.185 175.620 176.870 -0.109 0.000 1.035 50 L CA 0.140 54.931 54.840 -0.081 0.000 0.820 50 L CB 0.375 42.428 42.059 -0.010 0.000 1.204 50 L HN 0.183 nan 8.230 nan 0.000 0.424 51 F N 4.142 124.180 119.950 0.146 0.000 2.404 51 F HA 0.739 5.266 4.527 -0.001 0.000 0.339 51 F C 0.601 176.447 175.800 0.076 0.000 1.105 51 F CA -0.258 57.839 58.000 0.162 0.000 1.087 51 F CB 1.698 40.793 39.000 0.159 0.000 1.143 51 F HN 0.621 nan 8.300 nan 0.000 0.491 52 A N 3.102 126.080 122.820 0.262 0.000 2.356 52 A HA 0.712 5.031 4.320 -0.001 0.000 0.310 52 A C -0.929 176.773 177.584 0.196 0.000 1.075 52 A CA -0.644 51.456 52.037 0.106 0.000 0.746 52 A CB 0.827 19.733 19.000 -0.155 0.000 1.221 52 A HN 0.774 nan 8.150 nan 0.000 0.443 53 E N 1.564 121.850 120.200 0.143 0.000 2.187 53 E HA 0.623 4.972 4.350 -0.001 0.000 0.268 53 E C -1.296 175.370 176.600 0.110 0.000 0.896 53 E CA -0.304 56.192 56.400 0.161 0.000 0.766 53 E CB 2.297 32.114 29.700 0.195 0.000 1.142 53 E HN 0.614 nan 8.360 nan 0.000 0.408 54 I N 2.171 122.865 120.570 0.206 0.000 2.545 54 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 54 I C -0.430 175.856 176.117 0.283 0.000 1.040 54 I CA -0.547 60.873 61.300 0.200 0.000 1.068 54 I CB 2.013 40.113 38.000 0.167 0.000 1.251 54 I HN 0.424 nan 8.210 nan 0.000 0.424 55 E N 3.027 123.434 120.200 0.345 0.000 2.317 55 E HA 0.540 4.890 4.350 -0.001 0.000 0.270 55 E C -1.031 175.704 176.600 0.225 0.000 0.885 55 E CA -0.731 55.852 56.400 0.305 0.000 0.760 55 E CB 2.919 32.838 29.700 0.366 0.000 1.227 55 E HN 0.681 nan 8.360 nan 0.000 0.434 56 T N -2.150 112.505 114.554 0.169 0.000 2.940 56 T HA 0.571 4.920 4.350 -0.001 0.000 0.288 56 T C 0.925 175.683 174.700 0.096 0.000 1.045 56 T CA -0.223 61.957 62.100 0.134 0.000 1.018 56 T CB 1.591 70.546 68.868 0.145 0.000 1.151 56 T HN 0.418 nan 8.240 nan 0.000 0.529 57 A N 0.354 123.220 122.820 0.078 0.000 2.019 57 A HA 0.210 4.529 4.320 -0.001 0.000 0.219 57 A C 2.174 179.781 177.584 0.038 0.000 1.164 57 A CA 1.529 53.595 52.037 0.049 0.000 0.644 57 A CB -1.406 17.619 19.000 0.042 0.000 0.805 57 A HN 1.162 nan 8.150 nan 0.000 0.449 58 G N -1.968 106.875 108.800 0.072 0.000 2.920 58 G HA2 0.359 4.318 3.960 -0.001 0.000 0.208 58 G HA3 0.359 4.318 3.960 -0.001 0.000 0.208 58 G C 1.130 175.979 174.900 -0.085 0.000 1.159 58 G CA 0.473 45.607 45.100 0.056 0.000 0.784 58 G HN 1.603 nan 8.290 nan 0.000 0.535 59 G N -0.483 108.280 108.800 -0.062 0.000 2.143 59 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.249 59 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.249 59 G C 0.246 175.035 174.900 -0.185 0.000 0.981 59 G CA 0.104 45.126 45.100 -0.130 0.000 0.665 59 G HN 0.608 nan 8.290 nan 0.000 0.528 60 H N 0.014 119.104 119.070 0.033 0.000 2.505 60 H HA 0.608 5.164 4.556 -0.001 0.000 0.351 60 H C 0.289 175.657 175.328 0.067 0.000 1.151 60 H CA 0.513 56.586 56.048 0.041 0.000 1.339 60 H CB 1.580 31.361 29.762 0.032 0.000 1.483 60 H HN 0.518 nan 8.280 nan 0.000 0.558 61 Q N 0.794 120.713 119.800 0.197 0.000 2.421 61 Q HA 0.558 4.897 4.340 -0.001 0.000 0.280 61 Q C -1.370 174.727 176.000 0.161 0.000 1.085 61 Q CA -1.036 54.872 55.803 0.175 0.000 0.807 61 Q CB 2.632 31.457 28.738 0.145 0.000 1.405 61 Q HN 0.870 nan 8.270 nan 0.000 0.419 62 G N 1.493 110.396 108.800 0.172 0.000 2.659 62 G HA2 0.613 4.573 3.960 -0.001 0.000 0.296 62 G HA3 0.613 4.573 3.960 -0.001 0.000 0.296 62 G C -2.274 172.735 174.900 0.181 0.000 1.369 62 G CA -0.496 44.698 45.100 0.156 0.000 0.937 62 G HN 0.491 nan 8.290 nan 0.000 0.485 63 L N 1.035 122.365 121.223 0.178 0.000 2.410 63 L HA 0.944 5.283 4.340 -0.001 0.000 0.270 63 L C 0.147 177.169 176.870 0.253 0.000 0.983 63 L CA -0.151 54.824 54.840 0.225 0.000 0.822 63 L CB 1.940 44.126 42.059 0.212 0.000 1.285 63 L HN 0.998 nan 8.230 nan 0.000 0.409 64 G N 2.789 111.775 108.800 0.310 0.000 2.708 64 G HA2 0.766 4.726 3.960 -0.001 0.000 0.289 64 G HA3 0.766 4.726 3.960 -0.001 0.000 0.289 64 G C -1.769 173.370 174.900 0.398 0.000 1.416 64 G CA -0.318 44.938 45.100 0.260 0.000 0.829 64 G HN 0.894 nan 8.290 nan 0.000 0.480 65 F N -1.058 118.958 119.950 0.110 0.000 2.741 65 F HA 0.839 5.365 4.527 -0.001 0.000 0.311 65 F C -0.346 175.469 175.800 0.025 0.000 1.149 65 F CA -0.839 57.169 58.000 0.013 0.000 0.930 65 F CB 1.376 40.331 39.000 -0.076 0.000 1.312 65 F HN 0.908 nan 8.300 nan 0.000 0.450 66 S N 0.533 116.342 115.700 0.182 0.000 2.732 66 S HA 0.933 5.402 4.470 -0.001 0.000 0.293 66 S C -1.477 173.317 174.600 0.322 0.000 1.159 66 S CA -0.439 57.856 58.200 0.159 0.000 0.847 66 S CB 2.413 65.614 63.200 0.001 0.000 1.169 66 S HN 1.822 nan 8.310 nan 0.000 0.501 67 Y N -2.009 118.358 120.300 0.112 0.000 2.689 67 Y HA 0.830 5.379 4.550 -0.001 0.000 0.333 67 Y C -1.518 174.380 175.900 -0.003 0.000 1.208 67 Y CA -0.967 57.168 58.100 0.057 0.000 1.055 67 Y CB 1.013 39.567 38.460 0.157 0.000 1.304 67 Y HN 0.714 nan 8.280 nan 0.000 0.455 68 S N 1.130 116.838 115.700 0.014 0.000 2.619 68 S HA 0.467 4.936 4.470 -0.001 0.000 0.280 68 S C -1.517 173.145 174.600 0.102 0.000 1.150 68 S CA -1.101 57.059 58.200 -0.067 0.000 0.978 68 S CB 1.415 64.580 63.200 -0.058 0.000 1.041 68 S HN 0.531 nan 8.310 nan 0.000 0.485 69 K N 2.720 123.183 120.400 0.106 0.000 2.263 69 K HA 0.614 4.933 4.320 -0.001 0.000 0.272 69 K C 0.159 176.795 176.600 0.060 0.000 1.033 69 K CA -0.528 55.829 56.287 0.116 0.000 0.884 69 K CB 0.785 33.370 32.500 0.140 0.000 1.107 69 K HN 0.617 nan 8.250 nan 0.000 0.460 70 R N 0.220 120.753 120.500 0.055 0.000 4.144 70 R HA -0.190 4.149 4.340 -0.001 0.000 0.299 70 R C -0.496 175.829 176.300 0.041 0.000 0.241 70 R CA 0.399 56.523 56.100 0.041 0.000 1.010 70 R CB -1.172 29.145 30.300 0.028 0.000 1.134 70 R HN 0.741 nan 8.270 nan 0.000 0.493 71 A N 0.576 123.415 122.820 0.031 0.000 2.565 71 A HA 0.397 4.716 4.320 -0.001 0.000 0.237 71 A C 1.311 178.907 177.584 0.020 0.000 1.053 71 A CA 1.486 53.542 52.037 0.032 0.000 0.755 71 A CB -0.088 18.925 19.000 0.021 0.000 0.980 71 A HN 1.269 nan 8.150 nan 0.000 0.506 72 G N 1.221 110.040 108.800 0.031 0.000 3.382 72 G HA2 0.033 3.992 3.960 -0.001 0.000 0.214 72 G HA3 0.033 3.992 3.960 -0.001 0.000 0.214 72 G C 1.283 176.199 174.900 0.027 0.000 1.025 72 G CA 0.642 45.748 45.100 0.011 0.000 0.869 72 G HN 1.595 nan 8.290 nan 0.000 0.458 73 G N 2.026 110.848 108.800 0.038 0.000 2.514 73 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.217 73 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.217 73 G C 0.134 175.108 174.900 0.124 0.000 1.198 73 G CA 2.168 47.284 45.100 0.027 0.000 0.780 73 G HN 0.501 nan 8.290 nan 0.000 0.565 74 P HA -0.039 nan 4.420 nan 0.000 0.215 74 P C 2.139 179.555 177.300 0.193 0.000 1.153 74 P CA 1.785 65.005 63.100 0.200 0.000 0.853 74 P CB -0.441 31.351 31.700 0.154 0.000 0.788 75 G N -0.396 108.478 108.800 0.124 0.000 2.418 75 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 75 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 75 G C 1.542 176.505 174.900 0.105 0.000 1.158 75 G CA 0.546 45.703 45.100 0.095 0.000 0.771 75 G HN 0.298 nan 8.290 nan 0.000 0.545 76 Q N -0.853 119.001 119.800 0.091 0.000 2.050 76 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 76 Q C 2.247 178.318 176.000 0.118 0.000 0.980 76 Q CA 1.273 57.123 55.803 0.078 0.000 0.840 76 Q CB -0.282 28.477 28.738 0.034 0.000 0.898 76 Q HN 0.526 nan 8.270 nan 0.000 0.424 77 F N 1.219 121.192 119.950 0.038 0.000 2.102 77 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 77 F C 2.188 178.032 175.800 0.072 0.000 1.105 77 F CA 1.388 59.417 58.000 0.048 0.000 1.239 77 F CB -0.464 38.572 39.000 0.062 0.000 0.991 77 F HN 0.003 nan 8.300 nan 0.000 0.474 78 A N -0.669 122.203 122.820 0.086 0.000 1.908 78 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 78 A C 2.067 179.615 177.584 -0.060 0.000 1.181 78 A CA 2.220 54.257 52.037 -0.000 0.000 0.627 78 A CB -1.444 17.633 19.000 0.128 0.000 0.818 78 A HN 0.663 nan 8.150 nan 0.000 0.445 79 H N -0.427 118.601 119.070 -0.070 0.000 2.357 79 H HA 0.132 4.688 4.556 -0.001 0.000 0.301 79 H C 2.257 177.549 175.328 -0.060 0.000 1.082 79 H CA 1.667 57.681 56.048 -0.056 0.000 1.342 79 H CB -0.274 29.469 29.762 -0.032 0.000 1.389 79 H HN 0.401 nan 8.280 nan 0.000 0.511 80 A N 0.809 123.607 122.820 -0.036 0.000 1.908 80 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 80 A C 2.410 179.957 177.584 -0.062 0.000 1.181 80 A CA 1.883 53.934 52.037 0.023 0.000 0.627 80 A CB -0.702 18.237 19.000 -0.100 0.000 0.818 80 A HN 0.506 nan 8.150 nan 0.000 0.445 81 R N -0.337 119.967 120.500 -0.327 0.000 2.081 81 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 81 R C 2.186 178.361 176.300 -0.209 0.000 1.131 81 R CA 1.771 57.673 56.100 -0.330 0.000 0.960 81 R CB -0.276 29.709 30.300 -0.524 0.000 0.856 81 R HN 0.718 nan 8.270 nan 0.000 0.436 82 E N 0.641 120.708 120.200 -0.222 0.000 2.150 82 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 82 E C 1.877 178.341 176.600 -0.227 0.000 0.985 82 E CA 1.440 57.719 56.400 -0.202 0.000 0.814 82 E CB -0.066 29.512 29.700 -0.204 0.000 0.752 82 E HN 0.655 nan 8.360 nan 0.000 0.466 83 I N -3.189 117.209 120.570 -0.287 0.000 3.783 83 I HA 0.293 4.462 4.170 -0.001 0.000 0.310 83 I C 2.212 178.157 176.117 -0.286 0.000 1.274 83 I CA 0.502 61.639 61.300 -0.270 0.000 1.294 83 I CB 0.039 37.856 38.000 -0.305 0.000 1.051 83 I HN -0.024 nan 8.210 nan 0.000 0.435 84 A N 2.806 125.461 122.820 -0.274 0.000 1.903 84 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 84 A C 0.245 177.643 177.584 -0.310 0.000 1.191 84 A CA 2.185 53.991 52.037 -0.385 0.000 0.638 84 A CB -2.116 16.776 19.000 -0.179 0.000 0.823 84 A HN 0.410 nan 8.150 nan 0.000 0.451 85 P HA -0.129 nan 4.420 nan 0.000 0.218 85 P C 1.439 178.651 177.300 -0.145 0.000 1.146 85 P CA 1.639 64.652 63.100 -0.145 0.000 0.813 85 P CB -0.113 31.524 31.700 -0.104 0.000 0.778 86 A N -1.196 121.519 122.820 -0.175 0.000 2.172 86 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 86 A C 2.002 179.494 177.584 -0.154 0.000 1.154 86 A CA 1.055 53.005 52.037 -0.145 0.000 0.701 86 A CB -1.352 17.563 19.000 -0.142 0.000 0.789 86 A HN 0.185 nan 8.150 nan 0.000 0.465 87 L N -0.049 121.045 121.223 -0.214 0.000 2.307 87 L HA 0.083 4.423 4.340 -0.001 0.000 0.211 87 L C 0.142 176.945 176.870 -0.112 0.000 1.099 87 L CA -0.269 54.456 54.840 -0.191 0.000 0.816 87 L CB -0.189 41.690 42.059 -0.300 0.000 0.952 87 L HN 0.213 nan 8.230 nan 0.000 0.455 88 I N 1.192 121.704 120.570 -0.097 0.000 2.752 88 I HA -0.002 4.168 4.170 -0.001 0.000 0.289 88 I C 1.517 177.617 176.117 -0.029 0.000 1.197 88 I CA 1.241 62.514 61.300 -0.045 0.000 1.432 88 I CB -0.297 37.683 38.000 -0.033 0.000 1.359 88 I HN 0.408 nan 8.210 nan 0.000 0.571 89 G N 5.094 113.889 108.800 -0.008 0.000 2.225 89 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.254 89 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.254 89 G C 0.341 175.236 174.900 -0.009 0.000 0.988 89 G CA -0.311 44.786 45.100 -0.005 0.000 0.625 89 G HN 0.565 nan 8.290 nan 0.000 0.527 90 E N 1.082 121.271 120.200 -0.019 0.000 2.349 90 E HA 0.325 4.674 4.350 -0.001 0.000 0.265 90 E C -0.455 176.136 176.600 -0.015 0.000 1.064 90 E CA -0.550 55.838 56.400 -0.021 0.000 0.886 90 E CB 0.872 30.553 29.700 -0.033 0.000 1.036 90 E HN 0.250 nan 8.360 nan 0.000 0.413 91 D N 3.050 123.439 120.400 -0.018 0.000 2.338 91 D HA 0.037 4.676 4.640 -0.001 0.000 0.255 91 D C -1.468 174.811 176.300 -0.036 0.000 1.237 91 D CA -1.891 52.095 54.000 -0.023 0.000 0.883 91 D CB 0.904 41.689 40.800 -0.025 0.000 1.087 91 D HN 0.055 nan 8.370 nan 0.000 0.485 92 P HA -0.104 nan 4.420 nan 0.000 0.223 92 P C 1.026 178.262 177.300 -0.108 0.000 1.144 92 P CA 0.527 63.593 63.100 -0.056 0.000 0.783 92 P CB 0.441 32.120 31.700 -0.035 0.000 0.771 93 S N -0.233 115.399 115.700 -0.113 0.000 2.453 93 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 93 S C 0.800 175.307 174.600 -0.154 0.000 1.005 93 S CA 0.736 58.843 58.200 -0.155 0.000 0.949 93 S CB -0.557 62.568 63.200 -0.124 0.000 0.774 93 S HN 0.212 nan 8.310 nan 0.000 0.510 94 D N 1.742 122.083 120.400 -0.098 0.000 2.845 94 D HA 0.251 4.890 4.640 -0.001 0.000 0.235 94 D C 1.091 177.359 176.300 -0.054 0.000 1.158 94 D CA -0.045 53.916 54.000 -0.065 0.000 0.990 94 D CB -0.164 40.620 40.800 -0.026 0.000 1.094 94 D HN 0.324 nan 8.370 nan 0.000 0.486 95 I N 0.692 121.183 120.570 -0.132 0.000 2.127 95 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 95 I C 2.431 178.593 176.117 0.075 0.000 1.075 95 I CA 1.162 62.397 61.300 -0.108 0.000 1.334 95 I CB -0.220 37.536 38.000 -0.407 0.000 1.040 95 I HN 0.169 nan 8.210 nan 0.000 0.405 96 A N 0.708 123.577 122.820 0.081 0.000 1.902 96 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 96 A C 2.422 180.131 177.584 0.208 0.000 1.181 96 A CA 1.948 54.080 52.037 0.159 0.000 0.623 96 A CB -0.593 18.468 19.000 0.101 0.000 0.818 96 A HN 0.378 nan 8.150 nan 0.000 0.443 97 K N -0.296 120.185 120.400 0.135 0.000 2.032 97 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 97 K C 1.844 178.541 176.600 0.162 0.000 1.048 97 K CA 1.621 57.990 56.287 0.136 0.000 0.927 97 K CB -0.314 32.230 32.500 0.074 0.000 0.712 97 K HN 0.496 nan 8.250 nan 0.000 0.441 98 L N -0.733 120.570 121.223 0.133 0.000 2.156 98 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 98 L C 2.264 179.231 176.870 0.162 0.000 1.095 98 L CA 0.845 55.749 54.840 0.106 0.000 0.770 98 L CB -0.412 41.677 42.059 0.050 0.000 0.914 98 L HN 0.410 nan 8.230 nan 0.000 0.439 99 W N 1.650 122.994 121.300 0.073 0.000 2.355 99 W HA -0.226 4.433 4.660 -0.001 0.000 0.309 99 W C 2.202 178.775 176.519 0.091 0.000 1.206 99 W CA 1.731 59.133 57.345 0.095 0.000 1.284 99 W CB 0.047 29.574 29.460 0.111 0.000 1.145 99 W HN 0.152 nan 8.180 nan 0.000 0.502 100 D N -0.115 120.569 120.400 0.473 0.000 2.117 100 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 100 D C 1.942 178.441 176.300 0.332 0.000 0.987 100 D CA 1.635 55.873 54.000 0.397 0.000 0.829 100 D CB -0.610 40.453 40.800 0.438 0.000 0.961 100 D HN 0.228 nan 8.370 nan 0.000 0.460 101 K N 0.603 121.154 120.400 0.252 0.000 2.057 101 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 101 K C 2.199 178.862 176.600 0.104 0.000 1.049 101 K CA 0.718 57.123 56.287 0.196 0.000 0.931 101 K CB -0.116 32.437 32.500 0.089 0.000 0.714 101 K HN 0.113 nan 8.250 nan 0.000 0.440 102 L N 0.465 121.679 121.223 -0.015 0.000 2.141 102 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 102 L C 2.812 179.608 176.870 -0.124 0.000 1.094 102 L CA 0.749 55.527 54.840 -0.102 0.000 0.763 102 L CB -0.441 41.515 42.059 -0.173 0.000 0.908 102 L HN 0.457 nan 8.230 nan 0.000 0.437 103 C N -0.535 118.630 119.300 -0.225 0.000 2.446 103 C HA -0.168 4.292 4.460 -0.001 0.000 0.277 103 C C 2.565 177.456 174.990 -0.165 0.000 1.275 103 C CA 0.164 58.996 59.018 -0.311 0.000 1.727 103 C CB -0.969 26.479 27.740 -0.486 0.000 2.010 103 C HN 0.636 nan 8.230 nan 0.000 0.486 104 W N 0.743 122.022 121.300 -0.034 0.000 2.402 104 W HA 0.007 4.666 4.660 -0.001 0.000 0.286 104 W C 2.567 179.077 176.519 -0.016 0.000 1.221 104 W CA 1.076 58.417 57.345 -0.007 0.000 1.257 104 W CB -0.391 29.072 29.460 0.006 0.000 1.120 104 W HN 0.367 nan 8.180 nan 0.000 0.551 105 A N -0.190 122.737 122.820 0.178 0.000 2.125 105 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 105 A C 1.770 179.396 177.584 0.069 0.000 1.156 105 A CA 1.597 53.684 52.037 0.083 0.000 0.671 105 A CB -0.876 18.124 19.000 0.000 0.000 0.794 105 A HN 0.242 nan 8.150 nan 0.000 0.459 106 G N -2.070 106.779 108.800 0.082 0.000 4.716 106 G HA2 0.446 4.405 3.960 -0.001 0.000 0.282 106 G HA3 0.446 4.405 3.960 -0.001 0.000 0.282 106 G C 0.824 175.749 174.900 0.042 0.000 1.173 106 G CA 0.719 45.889 45.100 0.116 0.000 0.913 106 G HN 0.514 nan 8.290 nan 0.000 0.566 107 A N 0.938 123.786 122.820 0.046 0.000 1.948 107 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 107 A C 2.616 180.189 177.584 -0.019 0.000 1.177 107 A CA 2.437 54.464 52.037 -0.017 0.000 0.636 107 A CB -0.382 18.687 19.000 0.115 0.000 0.815 107 A HN 1.131 nan 8.150 nan 0.000 0.449 108 S N -0.647 115.065 115.700 0.020 0.000 2.555 108 S HA 0.281 4.750 4.470 -0.001 0.000 0.230 108 S C 1.573 176.160 174.600 -0.021 0.000 0.978 108 S CA 0.924 59.128 58.200 0.008 0.000 0.934 108 S CB -0.291 62.923 63.200 0.024 0.000 0.766 108 S HN 0.864 nan 8.310 nan 0.000 0.533 109 A N 0.754 123.548 122.820 -0.042 0.000 2.238 109 A HA 0.605 4.924 4.320 -0.001 0.000 0.210 109 A C 1.399 178.924 177.584 -0.098 0.000 1.179 109 A CA 0.413 52.397 52.037 -0.089 0.000 0.827 109 A CB -0.935 17.966 19.000 -0.164 0.000 0.856 109 A HN 1.553 nan 8.150 nan 0.000 0.488 110 G N -0.699 108.047 108.800 -0.090 0.000 2.698 110 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.225 110 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.225 110 G C 0.038 174.883 174.900 -0.091 0.000 1.345 110 G CA -0.156 44.893 45.100 -0.084 0.000 0.871 110 G HN 0.397 nan 8.290 nan 0.000 0.540 111 R N 0.263 120.740 120.500 -0.037 0.000 2.552 111 R HA 0.467 4.806 4.340 -0.001 0.000 0.314 111 R C 0.638 177.002 176.300 0.106 0.000 1.041 111 R CA 0.651 56.776 56.100 0.041 0.000 1.076 111 R CB 0.343 30.693 30.300 0.083 0.000 1.290 111 R HN 1.011 nan 8.270 nan 0.000 0.563 112 S N -1.878 113.848 115.700 0.042 0.000 2.615 112 S HA 0.794 5.263 4.470 -0.001 0.000 0.269 112 S C 0.108 174.712 174.600 0.006 0.000 1.161 112 S CA -0.273 57.964 58.200 0.061 0.000 0.817 112 S CB 2.234 65.476 63.200 0.070 0.000 1.131 112 S HN 0.302 nan 8.310 nan 0.000 0.467 113 G N 0.559 109.366 108.800 0.012 0.000 2.545 113 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.216 113 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.216 113 G C 0.402 175.269 174.900 -0.055 0.000 1.314 113 G CA -0.189 44.896 45.100 -0.026 0.000 0.906 113 G HN 1.314 nan 8.290 nan 0.000 0.563 114 L N 1.193 122.366 121.223 -0.083 0.000 2.043 114 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 114 L C 3.387 180.173 176.870 -0.141 0.000 1.075 114 L CA 2.844 57.626 54.840 -0.098 0.000 0.752 114 L CB -0.839 41.164 42.059 -0.093 0.000 0.891 114 L HN 0.856 nan 8.230 nan 0.000 0.432 115 S N -0.860 114.684 115.700 -0.259 0.000 2.368 115 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 115 S C 2.001 176.524 174.600 -0.128 0.000 1.029 115 S CA 1.499 59.468 58.200 -0.384 0.000 0.988 115 S CB -1.027 61.810 63.200 -0.605 0.000 0.838 115 S HN 0.572 nan 8.310 nan 0.000 0.462 116 T N -0.056 114.432 114.554 -0.109 0.000 2.995 116 T HA 0.039 4.388 4.350 -0.001 0.000 0.269 116 T C 1.869 176.587 174.700 0.031 0.000 1.091 116 T CA 0.855 62.913 62.100 -0.069 0.000 1.128 116 T CB -0.492 68.419 68.868 0.073 0.000 0.891 116 T HN 0.524 nan 8.240 nan 0.000 0.492 117 Q N 0.959 120.766 119.800 0.011 0.000 2.123 117 Q HA 0.165 4.504 4.340 -0.001 0.000 0.199 117 Q C 2.786 178.779 176.000 -0.011 0.000 0.966 117 Q CA 1.208 57.016 55.803 0.008 0.000 0.845 117 Q CB -0.382 28.328 28.738 -0.046 0.000 0.907 117 Q HN 0.705 nan 8.270 nan 0.000 0.439 118 A N 1.176 123.991 122.820 -0.009 0.000 1.877 118 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 118 A C 2.049 179.614 177.584 -0.032 0.000 1.186 118 A CA 1.055 53.078 52.037 -0.022 0.000 0.620 118 A CB -0.624 18.439 19.000 0.105 0.000 0.822 118 A HN 0.287 nan 8.150 nan 0.000 0.443 119 I N -0.143 120.461 120.570 0.056 0.000 2.264 119 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 119 I C 2.650 178.850 176.117 0.137 0.000 1.111 119 I CA 1.122 62.477 61.300 0.092 0.000 1.382 119 I CB -0.615 37.202 38.000 -0.305 0.000 1.060 119 I HN 0.416 nan 8.210 nan 0.000 0.418 120 G N 0.504 109.381 108.800 0.128 0.000 2.450 120 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 120 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 120 G C 1.851 176.791 174.900 0.067 0.000 1.130 120 G CA 0.838 46.048 45.100 0.184 0.000 0.760 120 G HN 0.507 nan 8.290 nan 0.000 0.557 121 A N 0.459 123.231 122.820 -0.080 0.000 1.902 121 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 121 A C 2.121 179.644 177.584 -0.101 0.000 1.181 121 A CA 1.406 53.349 52.037 -0.157 0.000 0.623 121 A CB -0.474 18.335 19.000 -0.318 0.000 0.818 121 A HN 0.279 nan 8.150 nan 0.000 0.443 122 F N -0.003 119.999 119.950 0.086 0.000 2.163 122 F HA -0.065 4.462 4.527 -0.001 0.000 0.297 122 F C 2.041 177.914 175.800 0.123 0.000 1.094 122 F CA 1.247 59.294 58.000 0.079 0.000 1.290 122 F CB -0.912 38.105 39.000 0.030 0.000 1.017 122 F HN 0.341 nan 8.300 nan 0.000 0.483 123 D N 0.293 120.908 120.400 0.359 0.000 2.104 123 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 123 D C 2.183 178.713 176.300 0.383 0.000 0.994 123 D CA 1.334 55.571 54.000 0.395 0.000 0.830 123 D CB -0.058 41.055 40.800 0.522 0.000 0.959 123 D HN 0.029 nan 8.370 nan 0.000 0.452 124 V N 0.625 120.689 119.914 0.251 0.000 2.343 124 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 124 V C 2.535 178.752 176.094 0.204 0.000 1.051 124 V CA 1.735 64.142 62.300 0.178 0.000 1.036 124 V CB -0.934 30.872 31.823 -0.029 0.000 0.654 124 V HN 0.356 nan 8.190 nan 0.000 0.451 125 A N -0.225 122.709 122.820 0.191 0.000 1.908 125 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 125 A C 2.225 179.907 177.584 0.164 0.000 1.181 125 A CA 1.819 53.968 52.037 0.187 0.000 0.627 125 A CB -0.541 18.586 19.000 0.211 0.000 0.818 125 A HN 0.508 nan 8.150 nan 0.000 0.445 126 L N -2.821 118.493 121.223 0.152 0.000 2.083 126 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 126 L C 2.586 179.434 176.870 -0.037 0.000 1.083 126 L CA 1.279 56.138 54.840 0.033 0.000 0.752 126 L CB -0.464 41.579 42.059 -0.026 0.000 0.899 126 L HN 0.609 nan 8.230 nan 0.000 0.433 127 W N 0.566 121.888 121.300 0.038 0.000 2.381 127 W HA -0.213 4.446 4.660 -0.001 0.000 0.301 127 W C 2.412 178.919 176.519 -0.020 0.000 1.205 127 W CA 1.390 58.736 57.345 0.002 0.000 1.285 127 W CB -0.256 29.194 29.460 -0.016 0.000 1.133 127 W HN 0.229 nan 8.180 nan 0.000 0.521 128 D N 0.241 120.768 120.400 0.211 0.000 2.104 128 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 128 D C 2.071 178.421 176.300 0.083 0.000 0.994 128 D CA 1.525 55.590 54.000 0.109 0.000 0.830 128 D CB -0.420 40.440 40.800 0.099 0.000 0.959 128 D HN 0.144 nan 8.370 nan 0.000 0.452 129 L N 0.006 121.277 121.223 0.078 0.000 2.046 129 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 129 L C 2.382 179.246 176.870 -0.009 0.000 1.077 129 L CA 1.503 56.376 54.840 0.054 0.000 0.747 129 L CB -0.342 41.750 42.059 0.055 0.000 0.896 129 L HN 0.009 nan 8.230 nan 0.000 0.432 130 K N -0.229 120.142 120.400 -0.048 0.000 2.057 130 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 130 K C 1.985 178.572 176.600 -0.021 0.000 1.050 130 K CA 1.249 57.479 56.287 -0.094 0.000 0.935 130 K CB -0.169 32.220 32.500 -0.185 0.000 0.715 130 K HN 0.453 nan 8.250 nan 0.000 0.439 131 A N 1.603 124.450 122.820 0.045 0.000 1.877 131 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 131 A C 1.924 179.528 177.584 0.033 0.000 1.186 131 A CA 1.833 53.903 52.037 0.054 0.000 0.620 131 A CB -0.436 18.597 19.000 0.054 0.000 0.822 131 A HN 0.331 nan 8.150 nan 0.000 0.443 132 K N -0.836 119.588 120.400 0.039 0.000 2.103 132 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 132 K C 2.325 178.968 176.600 0.071 0.000 1.048 132 K CA 1.428 57.750 56.287 0.058 0.000 0.930 132 K CB -0.192 32.358 32.500 0.083 0.000 0.716 132 K HN 0.469 nan 8.250 nan 0.000 0.444 133 R N 0.684 121.203 120.500 0.031 0.000 2.127 133 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 133 R C 1.700 178.011 176.300 0.018 0.000 1.134 133 R CA 1.527 57.621 56.100 -0.010 0.000 0.975 133 R CB -0.082 30.082 30.300 -0.227 0.000 0.865 133 R HN 0.180 nan 8.270 nan 0.000 0.447 134 A N -0.491 122.336 122.820 0.011 0.000 2.275 134 A HA 0.242 4.561 4.320 -0.001 0.000 0.212 134 A C 1.143 178.744 177.584 0.029 0.000 1.201 134 A CA 0.571 52.618 52.037 0.018 0.000 0.843 134 A CB 0.078 19.087 19.000 0.015 0.000 0.873 134 A HN 0.518 nan 8.150 nan 0.000 0.492 135 G N -0.688 108.134 108.800 0.038 0.000 2.221 135 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.265 135 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.265 135 G C -0.096 174.822 174.900 0.031 0.000 1.041 135 G CA 0.719 45.840 45.100 0.036 0.000 0.807 135 G HN 0.507 nan 8.290 nan 0.000 0.502 136 L N 0.350 121.592 121.223 0.031 0.000 2.341 136 L HA 0.672 5.012 4.340 -0.001 0.000 0.267 136 L C 1.141 178.026 176.870 0.025 0.000 1.009 136 L CA -0.668 54.190 54.840 0.031 0.000 0.819 136 L CB 1.998 44.077 42.059 0.033 0.000 1.323 136 L HN 0.335 nan 8.230 nan 0.000 0.425 137 S N 0.642 116.362 115.700 0.033 0.000 2.589 137 S HA 0.093 4.563 4.470 -0.001 0.000 0.265 137 S C 0.809 175.388 174.600 -0.035 0.000 1.342 137 S CA -0.549 57.662 58.200 0.019 0.000 1.005 137 S CB 0.901 64.179 63.200 0.131 0.000 0.909 137 S HN 0.588 nan 8.310 nan 0.000 0.555 138 L N 1.589 122.671 121.223 -0.235 0.000 2.083 138 L HA 0.043 4.382 4.340 -0.001 0.000 0.209 138 L C 2.571 179.426 176.870 -0.024 0.000 1.083 138 L CA 2.329 57.051 54.840 -0.197 0.000 0.752 138 L CB -1.648 40.136 42.059 -0.459 0.000 0.899 138 L HN 0.932 nan 8.230 nan 0.000 0.433 139 A N -0.727 122.184 122.820 0.152 0.000 1.908 139 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 139 A C 2.237 179.874 177.584 0.087 0.000 1.181 139 A CA 1.735 53.877 52.037 0.176 0.000 0.627 139 A CB -0.477 18.668 19.000 0.241 0.000 0.818 139 A HN 0.403 nan 8.150 nan 0.000 0.445 140 K N -0.794 119.652 120.400 0.076 0.000 2.228 140 K HA 0.008 4.327 4.320 -0.001 0.000 0.202 140 K C 1.843 178.468 176.600 0.041 0.000 1.051 140 K CA 0.883 57.196 56.287 0.044 0.000 0.960 140 K CB -0.601 31.923 32.500 0.039 0.000 0.743 140 K HN 0.470 nan 8.250 nan 0.000 0.458 141 L N 1.156 122.413 121.223 0.057 0.000 2.056 141 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 141 L C 1.953 178.881 176.870 0.097 0.000 1.078 141 L CA 1.483 56.374 54.840 0.084 0.000 0.749 141 L CB -0.407 41.729 42.059 0.128 0.000 0.901 141 L HN 0.029 nan 8.230 nan 0.000 0.433 142 L N -0.239 121.029 121.223 0.075 0.000 2.156 142 L HA 0.197 4.536 4.340 -0.001 0.000 0.208 142 L C 0.870 177.762 176.870 0.036 0.000 1.095 142 L CA 0.470 55.343 54.840 0.054 0.000 0.770 142 L CB -0.895 41.161 42.059 -0.005 0.000 0.914 142 L HN 0.526 nan 8.230 nan 0.000 0.439 143 G N 0.452 109.262 108.800 0.016 0.000 3.355 143 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.686 143 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.686 143 G C -0.306 174.560 174.900 -0.057 0.000 1.097 143 G CA -0.257 44.819 45.100 -0.040 0.000 0.881 143 G HN 0.290 nan 8.290 nan 0.000 0.550 144 S N 1.592 117.246 115.700 -0.076 0.000 2.681 144 S HA 0.808 5.278 4.470 -0.001 0.000 0.299 144 S C 0.437 174.947 174.600 -0.150 0.000 1.113 144 S CA -0.681 57.502 58.200 -0.028 0.000 1.013 144 S CB 1.974 65.193 63.200 0.033 0.000 1.076 144 S HN 0.782 nan 8.310 nan 0.000 0.534 145 Y N 0.454 120.768 120.300 0.023 0.000 2.430 145 Y HA 0.368 4.917 4.550 -0.001 0.000 0.248 145 Y C 1.024 176.929 175.900 0.008 0.000 1.108 145 Y CA -0.344 57.762 58.100 0.011 0.000 1.264 145 Y CB 0.542 39.007 38.460 0.008 0.000 1.172 145 Y HN 0.738 nan 8.280 nan 0.000 0.520 146 R N -1.607 118.977 120.500 0.141 0.000 2.692 146 R HA 0.320 4.659 4.340 -0.001 0.000 0.269 146 R C -1.196 175.129 176.300 0.042 0.000 1.030 146 R CA -0.649 55.497 56.100 0.077 0.000 0.882 146 R CB 0.870 31.213 30.300 0.070 0.000 1.250 146 R HN -0.186 nan 8.270 nan 0.000 0.465 147 D N 0.601 121.013 120.400 0.019 0.000 2.349 147 D HA 0.076 4.716 4.640 -0.001 0.000 0.214 147 D C -0.208 176.086 176.300 -0.009 0.000 1.063 147 D CA 0.645 54.648 54.000 0.006 0.000 0.847 147 D CB 0.715 41.517 40.800 0.003 0.000 0.933 147 D HN 0.575 nan 8.370 nan 0.000 0.513 148 S N -0.881 114.813 115.700 -0.010 0.000 2.550 148 S HA 0.595 5.064 4.470 -0.001 0.000 0.270 148 S C -0.959 173.624 174.600 -0.028 0.000 1.145 148 S CA -0.803 57.382 58.200 -0.024 0.000 0.852 148 S CB 2.367 65.551 63.200 -0.026 0.000 1.119 148 S HN -0.187 nan 8.310 nan 0.000 0.465 149 V N 2.134 122.027 119.914 -0.035 0.000 2.604 149 V HA 0.546 4.665 4.120 -0.001 0.000 0.305 149 V C 0.196 176.241 176.094 -0.082 0.000 1.043 149 V CA -1.024 61.249 62.300 -0.045 0.000 0.888 149 V CB 1.844 33.666 31.823 -0.002 0.000 0.995 149 V HN 0.947 nan 8.190 nan 0.000 0.429 150 R N 2.153 122.527 120.500 -0.210 0.000 2.585 150 R HA 0.273 4.612 4.340 -0.001 0.000 0.275 150 R C -0.056 176.214 176.300 -0.049 0.000 1.018 150 R CA 0.054 55.932 56.100 -0.369 0.000 1.072 150 R CB 0.092 29.724 30.300 -1.114 0.000 0.953 150 R HN 0.939 nan 8.270 nan 0.000 0.419 151 C N 1.909 121.284 119.300 0.125 0.000 2.971 151 C HA 0.894 5.353 4.460 -0.001 0.000 0.310 151 C C -0.939 174.349 174.990 0.498 0.000 1.285 151 C CA -1.213 57.990 59.018 0.308 0.000 1.593 151 C CB 1.118 28.936 27.740 0.129 0.000 2.076 151 C HN 0.943 nan 8.230 nan 0.000 0.472 152 Y N 0.263 120.722 120.300 0.265 0.000 2.638 152 Y HA 0.862 5.411 4.550 -0.001 0.000 0.335 152 Y C -0.913 175.035 175.900 0.080 0.000 1.155 152 Y CA -0.743 57.430 58.100 0.121 0.000 1.046 152 Y CB 1.082 39.513 38.460 -0.049 0.000 1.303 152 Y HN 1.030 nan 8.280 nan 0.000 0.460 153 N N -1.350 117.404 118.700 0.090 0.000 2.934 153 N HA 0.280 5.019 4.740 -0.001 0.000 0.253 153 N C -0.364 175.175 175.510 0.049 0.000 1.466 153 N CA -0.253 52.808 53.050 0.017 0.000 0.858 153 N CB 1.346 39.860 38.487 0.045 0.000 1.459 153 N HN 0.922 nan 8.380 nan 0.000 0.532 154 T N -3.880 110.675 114.554 0.001 0.000 3.044 154 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 154 T C 0.026 174.677 174.700 -0.080 0.000 1.081 154 T CA 0.573 62.637 62.100 -0.060 0.000 1.040 154 T CB -0.638 68.150 68.868 -0.134 0.000 0.962 154 T HN 0.625 nan 8.240 nan 0.000 0.506 155 S N 0.609 116.292 115.700 -0.028 0.000 3.641 155 S HA -0.079 4.391 4.470 -0.001 0.000 0.346 155 S C 1.317 175.890 174.600 -0.045 0.000 1.074 155 S CA 0.843 59.034 58.200 -0.014 0.000 1.026 155 S CB -2.045 61.146 63.200 -0.014 0.000 0.908 155 S HN 1.905 nan 8.310 nan 0.000 0.479 156 G N -0.471 108.286 108.800 -0.072 0.000 2.225 156 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.267 156 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.267 156 G C 0.256 174.932 174.900 -0.373 0.000 1.024 156 G CA 0.318 45.337 45.100 -0.136 0.000 0.784 156 G HN 1.523 nan 8.290 nan 0.000 0.507 157 G N -1.017 107.503 108.800 -0.467 0.000 2.348 157 G HA2 0.716 4.675 3.960 -0.001 0.000 0.312 157 G HA3 0.716 4.675 3.960 -0.001 0.000 0.312 157 G C -0.473 173.994 174.900 -0.722 0.000 1.126 157 G CA -0.841 43.996 45.100 -0.439 0.000 0.865 157 G HN 0.275 nan 8.290 nan 0.000 0.474 158 F N -0.001 119.847 119.950 -0.170 0.000 2.691 158 F HA 0.384 4.910 4.527 -0.001 0.000 0.334 158 F C 1.376 176.989 175.800 -0.311 0.000 1.107 158 F CA -1.005 56.819 58.000 -0.293 0.000 0.991 158 F CB 1.674 40.324 39.000 -0.583 0.000 1.400 158 F HN 0.262 nan 8.300 nan 0.000 0.503 159 L N 0.240 121.447 121.223 -0.027 0.000 2.127 159 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 159 L C 2.119 178.997 176.870 0.013 0.000 1.089 159 L CA 1.669 56.507 54.840 -0.004 0.000 0.757 159 L CB -0.674 41.411 42.059 0.043 0.000 0.899 159 L HN 0.722 nan 8.230 nan 0.000 0.434 160 H N -3.377 115.779 119.070 0.142 0.000 2.551 160 H HA 0.094 4.649 4.556 -0.001 0.000 0.266 160 H C 0.588 175.980 175.328 0.107 0.000 0.977 160 H CA -0.110 55.999 56.048 0.103 0.000 1.163 160 H CB -1.061 28.747 29.762 0.077 0.000 1.381 160 H HN -0.042 nan 8.280 nan 0.000 0.581 161 T N 4.011 118.609 114.554 0.073 0.000 2.799 161 T HA 0.139 4.488 4.350 -0.001 0.000 0.296 161 T C -2.363 172.384 174.700 0.078 0.000 0.947 161 T CA -1.081 61.094 62.100 0.125 0.000 1.141 161 T CB 0.790 69.681 68.868 0.038 0.000 0.891 161 T HN 0.243 nan 8.240 nan 0.000 0.533 162 P HA 0.113 nan 4.420 nan 0.000 0.261 162 P C 1.082 178.395 177.300 0.022 0.000 1.183 162 P CA -0.052 63.078 63.100 0.051 0.000 0.761 162 P CB 0.294 32.023 31.700 0.047 0.000 0.785 163 I N 1.929 122.507 120.570 0.013 0.000 2.103 163 I HA -0.387 3.782 4.170 -0.001 0.000 0.241 163 I C 1.680 177.776 176.117 -0.036 0.000 1.036 163 I CA 1.757 63.052 61.300 -0.007 0.000 1.300 163 I CB -0.551 37.448 38.000 -0.003 0.000 1.010 163 I HN 0.442 nan 8.210 nan 0.000 0.406 164 D N 0.227 120.602 120.400 -0.042 0.000 2.182 164 D HA -0.196 4.443 4.640 -0.001 0.000 0.201 164 D C 2.273 178.534 176.300 -0.065 0.000 0.986 164 D CA 1.311 55.264 54.000 -0.078 0.000 0.847 164 D CB -0.186 40.581 40.800 -0.055 0.000 0.942 164 D HN 0.565 nan 8.370 nan 0.000 0.467 165 Q N 0.140 119.926 119.800 -0.023 0.000 2.049 165 Q HA 0.003 4.342 4.340 -0.001 0.000 0.198 165 Q C 1.565 177.562 176.000 -0.006 0.000 0.971 165 Q CA 0.165 55.967 55.803 -0.003 0.000 0.833 165 Q CB 0.225 28.978 28.738 0.025 0.000 0.896 165 Q HN 0.288 nan 8.270 nan 0.000 0.434 169 N N 2.514 121.240 118.700 0.043 0.000 2.142 169 N HA 0.184 4.923 4.740 -0.001 0.000 0.186 169 N C 1.921 177.452 175.510 0.035 0.000 1.023 169 N CA 2.323 55.394 53.050 0.034 0.000 0.852 169 N CB -0.389 38.110 38.487 0.019 0.000 0.998 169 N HN 0.771 nan 8.380 nan 0.000 0.424 170 A N 0.614 123.459 122.820 0.042 0.000 1.858 170 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 170 A C 2.299 179.909 177.584 0.043 0.000 1.190 170 A CA 2.209 54.269 52.037 0.037 0.000 0.617 170 A CB -1.123 17.905 19.000 0.047 0.000 0.827 170 A HN 0.433 nan 8.150 nan 0.000 0.443 171 S N 0.374 116.123 115.700 0.081 0.000 2.400 171 S HA -0.050 4.419 4.470 -0.001 0.000 0.232 171 S C 2.020 176.634 174.600 0.024 0.000 1.025 171 S CA 1.464 59.689 58.200 0.042 0.000 0.993 171 S CB -0.696 62.551 63.200 0.078 0.000 0.808 171 S HN 0.914 nan 8.310 nan 0.000 0.478 172 A N 1.786 124.627 122.820 0.035 0.000 1.898 172 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 172 A C 2.457 180.043 177.584 0.003 0.000 1.181 172 A CA 1.611 53.660 52.037 0.020 0.000 0.620 172 A CB -1.138 17.879 19.000 0.027 0.000 0.819 172 A HN 0.528 nan 8.150 nan 0.000 0.442 173 S N 0.031 115.731 115.700 0.001 0.000 2.399 173 S HA -0.103 4.367 4.470 -0.001 0.000 0.231 173 S C 1.757 176.341 174.600 -0.027 0.000 1.022 173 S CA 1.284 59.472 58.200 -0.020 0.000 0.983 173 S CB -0.320 62.871 63.200 -0.014 0.000 0.803 173 S HN 0.469 nan 8.310 nan 0.000 0.480 174 I N 2.325 122.887 120.570 -0.013 0.000 2.315 174 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 174 I C 2.623 178.729 176.117 -0.018 0.000 1.117 174 I CA 1.278 62.569 61.300 -0.013 0.000 1.404 174 I CB -1.452 36.540 38.000 -0.013 0.000 1.071 174 I HN 0.545 nan 8.210 nan 0.000 0.419 175 E N 2.065 122.255 120.200 -0.016 0.000 2.268 175 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 175 E C 1.922 178.510 176.600 -0.020 0.000 0.995 175 E CA 0.654 57.045 56.400 -0.015 0.000 0.836 175 E CB -0.358 29.337 29.700 -0.009 0.000 0.763 175 E HN 0.606 nan 8.360 nan 0.000 0.491 176 R N 0.165 120.648 120.500 -0.029 0.000 2.310 176 R HA 0.222 4.561 4.340 -0.001 0.000 0.202 176 R C 1.203 177.470 176.300 -0.055 0.000 0.933 176 R CA 0.640 56.716 56.100 -0.040 0.000 1.054 176 R CB 0.297 30.566 30.300 -0.051 0.000 0.985 176 R HN 0.234 nan 8.270 nan 0.000 0.489 177 G N 0.848 109.619 108.800 -0.048 0.000 2.192 177 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.193 177 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.193 177 G C 0.024 174.895 174.900 -0.049 0.000 0.999 177 G CA -0.310 44.762 45.100 -0.047 0.000 0.659 177 G HN 0.123 nan 8.290 nan 0.000 0.503 178 I N 1.791 122.325 120.570 -0.060 0.000 2.752 178 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 178 I C 1.798 177.937 176.117 0.037 0.000 1.188 178 I CA 1.269 62.550 61.300 -0.033 0.000 1.427 178 I CB 0.868 38.844 38.000 -0.041 0.000 1.365 178 I HN 0.151 nan 8.210 nan 0.000 0.585 179 G N 4.102 112.969 108.800 0.111 0.000 3.088 179 G HA2 0.439 4.398 3.960 -0.001 0.000 0.217 179 G HA3 0.439 4.398 3.960 -0.001 0.000 0.217 179 G C 0.521 175.592 174.900 0.285 0.000 1.159 179 G CA 0.434 45.640 45.100 0.176 0.000 0.760 179 G HN 0.909 nan 8.290 nan 0.000 0.550 180 G N -0.482 108.451 108.800 0.222 0.000 2.489 180 G HA2 0.442 4.401 3.960 -0.001 0.000 0.291 180 G HA3 0.442 4.401 3.960 -0.001 0.000 0.291 180 G C -1.927 172.990 174.900 0.029 0.000 1.487 180 G CA -0.694 44.454 45.100 0.080 0.000 0.795 180 G HN -0.002 nan 8.290 nan 0.000 0.513 181 I N 0.636 121.145 120.570 -0.102 0.000 2.466 181 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 181 I C -0.187 175.816 176.117 -0.190 0.000 1.026 181 I CA -0.941 60.308 61.300 -0.084 0.000 1.078 181 I CB 1.725 39.681 38.000 -0.073 0.000 1.249 181 I HN 0.572 nan 8.210 nan 0.000 0.429 182 K N 7.133 127.472 120.400 -0.101 0.000 2.240 182 K HA 0.647 4.966 4.320 -0.001 0.000 0.271 182 K C -1.338 175.179 176.600 -0.139 0.000 1.018 182 K CA -0.459 55.721 56.287 -0.178 0.000 0.874 182 K CB 1.111 33.597 32.500 -0.022 0.000 1.098 182 K HN 0.535 nan 8.250 nan 0.000 0.458 183 L N 4.506 125.617 121.223 -0.187 0.000 2.309 183 L HA 0.402 4.741 4.340 -0.001 0.000 0.282 183 L C 0.077 176.867 176.870 -0.134 0.000 1.036 183 L CA -1.107 53.643 54.840 -0.150 0.000 0.806 183 L CB 1.414 43.379 42.059 -0.156 0.000 1.220 183 L HN 0.469 nan 8.230 nan 0.000 0.429 184 K N 3.378 123.722 120.400 -0.094 0.000 2.322 184 K HA 0.456 4.775 4.320 -0.001 0.000 0.283 184 K C -0.186 176.379 176.600 -0.058 0.000 1.042 184 K CA -0.111 56.136 56.287 -0.065 0.000 0.958 184 K CB 1.795 34.292 32.500 -0.005 0.000 0.984 184 K HN 0.501 nan 8.250 nan 0.000 0.473 185 V N -2.103 117.759 119.914 -0.087 0.000 3.084 185 V HA 0.875 4.994 4.120 -0.001 0.000 0.311 185 V C 0.546 176.570 176.094 -0.117 0.000 1.311 185 V CA -0.256 62.028 62.300 -0.028 0.000 1.062 185 V CB 1.287 33.150 31.823 0.068 0.000 1.113 185 V HN 0.821 nan 8.190 nan 0.000 0.468 186 G N 0.645 109.428 108.800 -0.029 0.000 2.145 186 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.176 186 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.176 186 G C -0.138 174.786 174.900 0.041 0.000 1.013 186 G CA 0.217 45.212 45.100 -0.175 0.000 0.689 186 G HN 1.409 nan 8.290 nan 0.000 0.506 187 Q N -0.622 119.258 119.800 0.134 0.000 2.222 187 Q HA 0.681 5.020 4.340 -0.001 0.000 0.252 187 Q C -1.651 174.436 176.000 0.146 0.000 0.926 187 Q CA -1.669 54.201 55.803 0.112 0.000 0.899 187 Q CB 1.837 30.628 28.738 0.089 0.000 1.250 187 Q HN 0.027 nan 8.270 nan 0.000 0.441 188 P HA -0.218 nan 4.420 nan 0.000 0.218 188 P C -0.165 177.183 177.300 0.081 0.000 1.150 188 P CA 1.589 64.747 63.100 0.095 0.000 0.841 188 P CB 0.147 31.886 31.700 0.065 0.000 0.784 189 D N -1.098 119.347 120.400 0.075 0.000 2.524 189 D HA 0.113 4.752 4.640 -0.001 0.000 0.222 189 D C 1.525 177.861 176.300 0.061 0.000 1.142 189 D CA -0.156 53.877 54.000 0.054 0.000 0.973 189 D CB -0.038 40.788 40.800 0.044 0.000 1.025 189 D HN -0.019 nan 8.370 nan 0.000 0.519 190 G N 2.345 111.176 108.800 0.051 0.000 2.507 190 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.221 190 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.221 190 G C 1.489 176.386 174.900 -0.005 0.000 1.119 190 G CA 0.994 46.113 45.100 0.032 0.000 0.751 190 G HN 0.545 nan 8.290 nan 0.000 0.574 191 A N 0.403 123.217 122.820 -0.011 0.000 1.978 191 A HA 0.051 4.370 4.320 -0.001 0.000 0.220 191 A C 2.363 179.956 177.584 0.015 0.000 1.170 191 A CA 1.232 53.261 52.037 -0.012 0.000 0.636 191 A CB -0.289 18.707 19.000 -0.007 0.000 0.810 191 A HN 0.319 nan 8.150 nan 0.000 0.448 192 L N 0.032 121.275 121.223 0.034 0.000 2.017 192 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 192 L C 2.084 178.991 176.870 0.062 0.000 1.073 192 L CA 2.145 57.013 54.840 0.047 0.000 0.745 192 L CB -1.516 40.576 42.059 0.054 0.000 0.894 192 L HN 0.408 nan 8.230 nan 0.000 0.432 193 D N 0.020 120.472 120.400 0.086 0.000 2.092 193 D HA -0.205 4.434 4.640 -0.001 0.000 0.193 193 D C 2.275 178.644 176.300 0.115 0.000 0.994 193 D CA 1.222 55.299 54.000 0.129 0.000 0.828 193 D CB -0.109 40.832 40.800 0.235 0.000 0.963 193 D HN 0.326 nan 8.370 nan 0.000 0.450 194 I N 1.294 121.890 120.570 0.043 0.000 2.248 194 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 194 I C 2.525 178.699 176.117 0.095 0.000 1.107 194 I CA 1.077 62.377 61.300 -0.000 0.000 1.373 194 I CB -0.279 37.671 38.000 -0.083 0.000 1.055 194 I HN -0.067 nan 8.210 nan 0.000 0.418 195 A N 1.021 123.886 122.820 0.075 0.000 1.873 195 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 195 A C 2.407 180.042 177.584 0.085 0.000 1.186 195 A CA 1.325 53.411 52.037 0.082 0.000 0.616 195 A CB -0.521 18.512 19.000 0.055 0.000 0.823 195 A HN 0.286 nan 8.150 nan 0.000 0.442 196 R N -0.610 119.930 120.500 0.067 0.000 2.091 196 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 196 R C 1.991 178.322 176.300 0.052 0.000 1.136 196 R CA 1.549 57.680 56.100 0.050 0.000 0.959 196 R CB -0.608 29.715 30.300 0.038 0.000 0.856 196 R HN 0.379 nan 8.270 nan 0.000 0.437 197 V N 0.437 120.380 119.914 0.048 0.000 2.427 197 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 197 V C 2.089 178.276 176.094 0.154 0.000 1.051 197 V CA 2.128 64.429 62.300 0.002 0.000 1.048 197 V CB -0.531 31.193 31.823 -0.165 0.000 0.666 197 V HN 0.414 nan 8.190 nan 0.000 0.456 198 T N 0.505 115.220 114.554 0.268 0.000 2.746 198 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 198 T C 2.083 176.905 174.700 0.204 0.000 1.039 198 T CA 1.613 63.938 62.100 0.374 0.000 1.142 198 T CB -0.398 68.649 68.868 0.298 0.000 0.866 198 T HN 0.569 nan 8.240 nan 0.000 0.444 199 A N 0.934 123.835 122.820 0.135 0.000 1.902 199 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 199 A C 2.581 180.227 177.584 0.103 0.000 1.181 199 A CA 1.335 53.428 52.037 0.092 0.000 0.623 199 A CB -0.959 18.072 19.000 0.052 0.000 0.818 199 A HN 0.358 nan 8.150 nan 0.000 0.443 200 V N 0.216 120.187 119.914 0.095 0.000 2.307 200 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 200 V C 2.675 178.843 176.094 0.124 0.000 1.045 200 V CA 2.298 64.657 62.300 0.099 0.000 1.024 200 V CB -0.835 31.015 31.823 0.044 0.000 0.651 200 V HN 0.670 nan 8.190 nan 0.000 0.449 201 R N 1.321 121.903 120.500 0.136 0.000 2.091 201 R HA -0.183 4.156 4.340 -0.001 0.000 0.238 201 R C 2.215 178.579 176.300 0.105 0.000 1.136 201 R CA 2.090 58.271 56.100 0.135 0.000 0.959 201 R CB -0.692 29.745 30.300 0.230 0.000 0.856 201 R HN 0.506 nan 8.270 nan 0.000 0.437 202 K N -1.314 119.157 120.400 0.118 0.000 2.148 202 K HA -0.200 4.119 4.320 -0.001 0.000 0.204 202 K C 1.926 178.593 176.600 0.112 0.000 1.050 202 K CA 1.621 57.964 56.287 0.093 0.000 0.942 202 K CB -0.264 32.289 32.500 0.088 0.000 0.724 202 K HN 0.349 nan 8.250 nan 0.000 0.446 203 H N 0.569 119.656 119.070 0.028 0.000 2.307 203 H HA 0.009 4.564 4.556 -0.001 0.000 0.303 203 H C 1.786 177.122 175.328 0.014 0.000 1.073 203 H CA 1.840 57.900 56.048 0.019 0.000 1.338 203 H CB -0.104 29.669 29.762 0.018 0.000 1.389 203 H HN 0.097 nan 8.280 nan 0.000 0.503 204 L N -0.843 120.357 121.223 -0.038 0.000 2.179 204 L HA 0.173 4.513 4.340 -0.001 0.000 0.208 204 L C 1.071 177.900 176.870 -0.069 0.000 1.096 204 L CA 0.460 55.237 54.840 -0.105 0.000 0.779 204 L CB -0.487 41.557 42.059 -0.025 0.000 0.922 204 L HN 0.611 nan 8.230 nan 0.000 0.443 205 G N -0.073 108.714 108.800 -0.022 0.000 2.570 205 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 205 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 205 G C -0.608 174.292 174.900 0.001 0.000 1.257 205 G CA -0.302 44.790 45.100 -0.013 0.000 0.846 205 G HN 0.110 nan 8.290 nan 0.000 0.627 206 D N 0.168 120.569 120.400 0.003 0.000 2.348 206 D HA 0.261 4.900 4.640 -0.001 0.000 0.216 206 D C 2.376 178.680 176.300 0.007 0.000 0.970 206 D CA 1.663 55.668 54.000 0.007 0.000 0.889 206 D CB 0.050 40.852 40.800 0.003 0.000 0.912 206 D HN 0.887 nan 8.370 nan 0.000 0.524 207 A N -0.048 122.774 122.820 0.003 0.000 2.218 207 A HA 0.138 4.457 4.320 -0.001 0.000 0.209 207 A C 0.755 178.345 177.584 0.011 0.000 1.168 207 A CA 0.009 52.051 52.037 0.007 0.000 0.804 207 A CB 0.360 19.361 19.000 0.003 0.000 0.834 207 A HN 0.062 nan 8.150 nan 0.000 0.482 208 V N 2.117 122.032 119.914 0.001 0.000 2.364 208 V HA 0.243 4.363 4.120 -0.001 0.000 0.272 208 V C -2.490 173.591 176.094 -0.021 0.000 1.036 208 V CA -1.800 60.499 62.300 -0.002 0.000 0.880 208 V CB 0.896 32.711 31.823 -0.013 0.000 0.991 208 V HN 0.181 nan 8.190 nan 0.000 0.460 209 P HA 0.213 nan 4.420 nan 0.000 0.265 209 P C -0.521 176.641 177.300 -0.229 0.000 1.193 209 P CA 0.421 63.459 63.100 -0.104 0.000 0.765 209 P CB 0.526 32.206 31.700 -0.033 0.000 0.823 213 D N 1.715 122.013 120.400 -0.170 0.000 2.549 213 D HA 0.798 5.437 4.640 -0.001 0.000 0.251 213 D C 0.514 176.661 176.300 -0.256 0.000 1.153 213 D CA 0.217 54.129 54.000 -0.147 0.000 0.861 213 D CB 2.141 42.897 40.800 -0.073 0.000 1.207 213 D HN 1.087 nan 8.370 nan 0.000 0.543 214 A N 3.555 126.132 122.820 -0.406 0.000 2.238 214 A HA 0.091 4.410 4.320 -0.001 0.000 0.210 214 A C 0.664 177.968 177.584 -0.467 0.000 1.179 214 A CA -0.022 51.599 52.037 -0.693 0.000 0.827 214 A CB -0.527 17.589 19.000 -1.473 0.000 0.856 214 A HN 0.717 nan 8.150 nan 0.000 0.488 215 N N 0.319 118.849 118.700 -0.283 0.000 2.705 215 N HA -0.243 4.496 4.740 -0.001 0.000 0.255 215 N C -0.087 175.324 175.510 -0.166 0.000 1.008 215 N CA 1.042 53.982 53.050 -0.183 0.000 0.742 215 N CB -1.877 36.537 38.487 -0.122 0.000 0.906 215 N HN 0.699 nan 8.380 nan 0.000 0.541 216 Q N -2.650 117.053 119.800 -0.161 0.000 2.461 216 Q HA -0.351 3.988 4.340 -0.001 0.000 0.264 216 Q C 0.402 176.346 176.000 -0.093 0.000 1.085 216 Q CA 0.948 56.698 55.803 -0.089 0.000 1.006 216 Q CB -0.711 28.003 28.738 -0.040 0.000 1.437 216 Q HN 0.575 nan 8.270 nan 0.000 0.514 217 Q N -1.122 118.555 119.800 -0.206 0.000 2.398 217 Q HA -0.001 4.338 4.340 -0.001 0.000 0.204 217 Q C 0.256 176.279 176.000 0.040 0.000 0.932 217 Q CA 0.808 56.530 55.803 -0.136 0.000 0.916 217 Q CB 0.359 28.967 28.738 -0.216 0.000 1.024 217 Q HN 0.355 nan 8.270 nan 0.000 0.504 218 W N 2.735 124.040 121.300 0.009 0.000 2.438 218 W HA 0.232 4.892 4.660 -0.001 0.000 0.324 218 W C 0.188 176.699 176.519 -0.012 0.000 1.119 218 W CA -1.771 55.575 57.345 0.002 0.000 1.221 218 W CB 0.333 29.798 29.460 0.008 0.000 1.253 218 W HN 0.013 nan 8.180 nan 0.000 0.555 219 D N 0.019 120.548 120.400 0.215 0.000 2.387 219 D HA 0.262 4.902 4.640 -0.001 0.000 0.251 219 D C 1.188 177.535 176.300 0.079 0.000 1.141 219 D CA -0.522 53.539 54.000 0.102 0.000 0.987 219 D CB 1.009 41.846 40.800 0.061 0.000 1.116 219 D HN 0.224 nan 8.370 nan 0.000 0.491 220 R N -0.006 120.517 120.500 0.037 0.000 2.113 220 R HA -0.120 4.219 4.340 -0.001 0.000 0.244 220 R C -0.720 175.590 176.300 0.016 0.000 1.142 220 R CA 1.823 57.938 56.100 0.026 0.000 0.953 220 R CB -1.478 28.829 30.300 0.012 0.000 0.860 220 R HN 0.473 nan 8.270 nan 0.000 0.438 221 P HA -0.097 nan 4.420 nan 0.000 0.215 221 P C 1.121 178.379 177.300 -0.070 0.000 1.157 221 P CA 1.507 64.595 63.100 -0.020 0.000 0.868 221 P CB -0.023 31.667 31.700 -0.016 0.000 0.788 222 T N -0.574 113.926 114.554 -0.091 0.000 2.777 222 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 222 T C 1.911 176.343 174.700 -0.445 0.000 1.040 222 T CA 1.589 63.547 62.100 -0.237 0.000 1.141 222 T CB -1.015 67.744 68.868 -0.181 0.000 0.868 222 T HN 0.030 nan 8.240 nan 0.000 0.444 223 A N 1.264 123.937 122.820 -0.246 0.000 1.908 223 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 223 A C 2.283 179.734 177.584 -0.220 0.000 1.181 223 A CA 2.027 53.933 52.037 -0.217 0.000 0.627 223 A CB -0.786 18.322 19.000 0.181 0.000 0.818 223 A HN 0.435 nan 8.150 nan 0.000 0.445 224 Q N -0.156 119.601 119.800 -0.072 0.000 2.061 224 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 224 Q C 1.152 177.130 176.000 -0.037 0.000 0.984 224 Q CA 1.305 57.147 55.803 0.065 0.000 0.846 224 Q CB -0.169 28.625 28.738 0.095 0.000 0.902 224 Q HN 0.551 nan 8.270 nan 0.000 0.421 228 R N 2.370 122.560 120.500 -0.517 0.000 2.083 228 R HA 0.031 4.370 4.340 -0.001 0.000 0.237 228 R C 1.588 177.861 176.300 -0.046 0.000 1.137 228 R CA 2.217 58.282 56.100 -0.058 0.000 0.951 228 R CB -0.751 29.607 30.300 0.096 0.000 0.851 228 R HN 0.662 nan 8.270 nan 0.000 0.434 229 I N -0.402 120.073 120.570 -0.157 0.000 2.226 229 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 229 I C 1.546 177.670 176.117 0.013 0.000 1.100 229 I CA 1.056 62.270 61.300 -0.143 0.000 1.374 229 I CB -0.284 37.515 38.000 -0.334 0.000 1.057 229 I HN 0.075 nan 8.210 nan 0.000 0.413 230 F N 1.122 121.100 119.950 0.047 0.000 2.502 230 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 230 F C 2.409 178.344 175.800 0.224 0.000 1.111 230 F CA 0.623 58.712 58.000 0.149 0.000 1.445 230 F CB -0.626 38.332 39.000 -0.070 0.000 1.081 230 F HN 0.048 nan 8.300 nan 0.000 0.558 231 E N 0.443 120.804 120.200 0.269 0.000 2.086 231 E HA -0.232 4.117 4.350 -0.001 0.000 0.200 231 E C -0.206 176.513 176.600 0.199 0.000 1.012 231 E CA 1.826 58.354 56.400 0.213 0.000 0.812 231 E CB -1.855 27.961 29.700 0.194 0.000 0.743 231 E HN 0.302 nan 8.360 nan 0.000 0.453 232 P HA -0.106 nan 4.420 nan 0.000 0.220 232 P C 1.120 178.424 177.300 0.007 0.000 1.148 232 P CA 0.860 63.980 63.100 0.033 0.000 0.803 232 P CB -0.212 31.445 31.700 -0.072 0.000 0.782 233 F N -0.710 119.291 119.950 0.084 0.000 2.333 233 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 233 F C 0.883 176.697 175.800 0.023 0.000 1.083 233 F CA 0.832 58.873 58.000 0.069 0.000 1.395 233 F CB -0.796 38.278 39.000 0.123 0.000 1.056 233 F HN -0.085 nan 8.300 nan 0.000 0.529 234 N N 1.061 119.876 118.700 0.192 0.000 2.738 234 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 234 N C -0.525 175.017 175.510 0.053 0.000 1.047 234 N CA 0.401 53.513 53.050 0.104 0.000 0.707 234 N CB -1.639 36.889 38.487 0.068 0.000 0.937 234 N HN 0.230 nan 8.380 nan 0.000 0.545 235 L N -0.459 120.780 121.223 0.026 0.000 2.473 235 L HA 0.097 4.436 4.340 -0.001 0.000 0.268 235 L C 2.187 178.959 176.870 -0.162 0.000 1.215 235 L CA -0.530 54.230 54.840 -0.133 0.000 0.823 235 L CB 0.465 42.383 42.059 -0.235 0.000 1.099 235 L HN -0.121 nan 8.230 nan 0.000 0.483 236 V N 0.432 120.123 119.914 -0.372 0.000 2.358 236 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 236 V C 0.044 176.022 176.094 -0.193 0.000 1.047 236 V CA 1.549 63.602 62.300 -0.411 0.000 1.035 236 V CB -0.640 30.574 31.823 -1.015 0.000 0.658 236 V HN 0.936 nan 8.190 nan 0.000 0.452 237 W N -2.879 118.220 121.300 -0.336 0.000 3.057 237 W HA 0.654 5.313 4.660 -0.001 0.000 0.328 237 W C -1.844 174.516 176.519 -0.265 0.000 1.232 237 W CA -1.859 55.338 57.345 -0.247 0.000 1.187 237 W CB 0.305 29.555 29.460 -0.351 0.000 1.417 237 W HN -0.248 nan 8.180 nan 0.000 0.569 238 I N 2.420 123.138 120.570 0.247 0.000 2.382 238 I HA 0.219 4.388 4.170 -0.001 0.000 0.285 238 I C -0.206 175.976 176.117 0.110 0.000 1.007 238 I CA -0.799 60.571 61.300 0.117 0.000 1.142 238 I CB 1.612 39.675 38.000 0.104 0.000 1.289 238 I HN 0.556 nan 8.210 nan 0.000 0.453 239 E N 6.767 127.010 120.200 0.071 0.000 2.227 239 E HA 0.134 4.483 4.350 -0.001 0.000 0.282 239 E C -0.322 176.194 176.600 -0.140 0.000 1.015 239 E CA -0.331 56.000 56.400 -0.116 0.000 0.823 239 E CB 0.752 30.399 29.700 -0.088 0.000 1.081 239 E HN 0.398 nan 8.360 nan 0.000 0.396 240 E N 3.026 123.130 120.200 -0.160 0.000 2.199 240 E HA -0.176 4.173 4.350 -0.001 0.000 0.208 240 E C -1.875 174.715 176.600 -0.016 0.000 1.310 240 E CA 0.487 56.834 56.400 -0.089 0.000 0.709 240 E CB -0.616 28.991 29.700 -0.156 0.000 1.127 240 E HN 0.585 nan 8.360 nan 0.000 0.354 241 P HA -0.097 nan 4.420 nan 0.000 0.221 241 P C 0.886 178.298 177.300 0.187 0.000 1.150 241 P CA 1.085 64.296 63.100 0.184 0.000 0.800 241 P CB 0.423 32.384 31.700 0.436 0.000 0.787 242 L N -1.404 119.908 121.223 0.148 0.000 2.230 242 L HA 0.428 4.767 4.340 -0.001 0.000 0.255 242 L C 0.202 177.087 176.870 0.024 0.000 1.039 242 L CA -1.341 53.480 54.840 -0.033 0.000 0.846 242 L CB 0.617 42.456 42.059 -0.368 0.000 1.419 242 L HN -0.293 nan 8.230 nan 0.000 0.435 243 D N 0.147 120.540 120.400 -0.011 0.000 2.525 243 D HA 0.092 4.731 4.640 -0.001 0.000 0.235 243 D C 0.959 177.303 176.300 0.072 0.000 1.137 243 D CA 0.689 54.707 54.000 0.030 0.000 0.868 243 D CB 1.468 42.284 40.800 0.027 0.000 1.180 243 D HN 0.604 nan 8.370 nan 0.000 0.465 244 A N 3.494 126.328 122.820 0.023 0.000 2.032 244 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 244 A C 1.374 178.753 177.584 -0.341 0.000 1.165 244 A CA 1.317 53.267 52.037 -0.145 0.000 0.645 244 A CB -0.712 18.110 19.000 -0.296 0.000 0.807 244 A HN 0.777 nan 8.150 nan 0.000 0.453 245 Y N -1.100 119.136 120.300 -0.106 0.000 2.457 245 Y HA 0.154 4.704 4.550 -0.001 0.000 0.263 245 Y C 0.599 176.223 175.900 -0.460 0.000 1.164 245 Y CA -0.289 57.607 58.100 -0.340 0.000 1.274 245 Y CB 0.340 38.642 38.460 -0.262 0.000 1.097 245 Y HN 0.218 nan 8.280 nan 0.000 0.523 246 D N 0.035 120.361 120.400 -0.125 0.000 2.619 246 D HA 0.012 4.652 4.640 -0.001 0.000 0.224 246 D C 0.857 177.129 176.300 -0.047 0.000 1.133 246 D CA 0.308 54.229 54.000 -0.131 0.000 1.017 246 D CB -0.344 40.369 40.800 -0.145 0.000 1.077 246 D HN 0.472 nan 8.370 nan 0.000 0.503 247 H N 0.712 119.714 119.070 -0.114 0.000 2.353 247 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 247 H C 1.508 176.773 175.328 -0.105 0.000 1.090 247 H CA 0.927 56.841 56.048 -0.222 0.000 1.327 247 H CB 0.610 29.921 29.762 -0.751 0.000 1.383 247 H HN 0.412 nan 8.280 nan 0.000 0.508 248 E N 0.221 120.459 120.200 0.064 0.000 2.077 248 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 248 E C 2.602 179.260 176.600 0.097 0.000 0.989 248 E CA 0.667 57.169 56.400 0.170 0.000 0.800 248 E CB -0.142 29.646 29.700 0.148 0.000 0.746 248 E HN 0.542 nan 8.360 nan 0.000 0.452 249 G N 0.940 109.751 108.800 0.019 0.000 2.421 249 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.216 249 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.216 249 G C 1.331 176.225 174.900 -0.011 0.000 1.171 249 G CA 0.816 45.895 45.100 -0.035 0.000 0.775 249 G HN 0.265 nan 8.290 nan 0.000 0.543 250 H N 0.790 119.904 119.070 0.073 0.000 2.353 250 H HA 0.029 4.585 4.556 -0.001 0.000 0.300 250 H C 2.959 178.338 175.328 0.085 0.000 1.090 250 H CA 1.230 57.323 56.048 0.076 0.000 1.327 250 H CB -0.479 29.308 29.762 0.043 0.000 1.383 250 H HN 0.379 nan 8.280 nan 0.000 0.508 251 A N 1.135 124.080 122.820 0.207 0.000 1.933 251 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 251 A C 2.703 180.358 177.584 0.119 0.000 1.175 251 A CA 1.715 53.843 52.037 0.153 0.000 0.628 251 A CB -0.754 18.347 19.000 0.169 0.000 0.814 251 A HN 0.436 nan 8.150 nan 0.000 0.444 252 A N -0.323 122.563 122.820 0.109 0.000 1.902 252 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 252 A C 2.170 179.809 177.584 0.093 0.000 1.181 252 A CA 1.456 53.538 52.037 0.074 0.000 0.623 252 A CB -0.557 18.479 19.000 0.060 0.000 0.818 252 A HN 0.470 nan 8.150 nan 0.000 0.443 253 L N -0.826 120.501 121.223 0.172 0.000 2.056 253 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 253 L C 3.094 180.145 176.870 0.302 0.000 1.078 253 L CA 1.081 56.109 54.840 0.314 0.000 0.749 253 L CB -0.515 41.750 42.059 0.343 0.000 0.901 253 L HN 0.426 nan 8.230 nan 0.000 0.433 254 A N -0.231 122.715 122.820 0.210 0.000 1.972 254 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 254 A C 2.186 179.829 177.584 0.098 0.000 1.169 254 A CA 1.568 53.702 52.037 0.161 0.000 0.635 254 A CB -0.587 18.481 19.000 0.114 0.000 0.810 254 A HN 0.336 nan 8.150 nan 0.000 0.446 255 L N -0.770 120.487 121.223 0.056 0.000 2.109 255 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 255 L C 2.372 179.208 176.870 -0.057 0.000 1.086 255 L CA 2.545 57.387 54.840 0.004 0.000 0.760 255 L CB -0.548 41.509 42.059 -0.004 0.000 0.910 255 L HN 0.466 nan 8.230 nan 0.000 0.437 256 Q N -0.714 119.003 119.800 -0.138 0.000 2.096 256 Q HA 0.015 4.354 4.340 -0.001 0.000 0.197 256 Q C -0.035 175.678 176.000 -0.478 0.000 0.964 256 Q CA 1.184 56.747 55.803 -0.399 0.000 0.838 256 Q CB -0.076 28.241 28.738 -0.702 0.000 0.906 256 Q HN 0.376 nan 8.270 nan 0.000 0.444 257 F N 0.485 120.468 119.950 0.055 0.000 2.432 257 F HA 0.259 4.786 4.527 -0.001 0.000 0.329 257 F C 1.053 176.894 175.800 0.068 0.000 1.076 257 F CA -0.919 57.120 58.000 0.066 0.000 1.018 257 F CB 1.050 40.102 39.000 0.087 0.000 1.201 257 F HN -0.079 nan 8.300 nan 0.000 0.489 258 D N 0.016 120.585 120.400 0.281 0.000 2.123 258 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 258 D C 0.561 176.974 176.300 0.187 0.000 0.976 258 D CA 1.190 55.298 54.000 0.181 0.000 0.831 258 D CB -0.362 40.529 40.800 0.151 0.000 0.974 258 D HN 0.401 nan 8.370 nan 0.000 0.469 259 T N 3.242 117.926 114.554 0.216 0.000 2.867 259 T HA 0.146 4.495 4.350 -0.001 0.000 0.297 259 T C -2.341 172.479 174.700 0.201 0.000 0.989 259 T CA -0.933 61.276 62.100 0.181 0.000 1.159 259 T CB 1.081 70.034 68.868 0.141 0.000 0.928 259 T HN -0.067 nan 8.240 nan 0.000 0.538 260 P HA 0.168 nan 4.420 nan 0.000 0.268 260 P C -0.476 176.971 177.300 0.245 0.000 1.205 260 P CA -0.341 62.914 63.100 0.259 0.000 0.771 260 P CB 0.399 32.369 31.700 0.450 0.000 0.858 261 I N 2.073 122.746 120.570 0.171 0.000 2.377 261 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 261 I C 0.338 176.442 176.117 -0.021 0.000 0.987 261 I CA -0.980 60.379 61.300 0.098 0.000 1.185 261 I CB 0.865 38.934 38.000 0.115 0.000 1.341 261 I HN 0.303 nan 8.210 nan 0.000 0.455 262 A N 4.543 127.251 122.820 -0.188 0.000 2.331 262 A HA 0.839 5.158 4.320 -0.001 0.000 0.320 262 A C -0.187 177.141 177.584 -0.427 0.000 1.138 262 A CA -0.445 51.338 52.037 -0.423 0.000 0.790 262 A CB 1.766 20.131 19.000 -1.058 0.000 1.206 262 A HN 0.730 nan 8.150 nan 0.000 0.470 263 T N -0.177 114.133 114.554 -0.408 0.000 2.718 263 T HA 0.607 4.956 4.350 -0.001 0.000 0.306 263 T C 0.493 174.995 174.700 -0.329 0.000 1.485 263 T CA 0.719 62.565 62.100 -0.423 0.000 0.997 263 T CB 0.968 69.451 68.868 -0.640 0.000 1.504 263 T HN 2.406 nan 8.240 nan 0.000 0.497 264 G N 1.161 109.772 108.800 -0.316 0.000 2.284 264 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.201 264 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.201 264 G C 0.153 174.961 174.900 -0.154 0.000 0.998 264 G CA 0.570 45.514 45.100 -0.260 0.000 0.651 264 G HN 1.098 nan 8.290 nan 0.000 0.489 268 T N -3.076 111.531 114.554 0.089 0.000 3.200 268 T HA 0.394 4.743 4.350 -0.001 0.000 0.284 268 T C 0.032 174.819 174.700 0.145 0.000 1.009 268 T CA 0.193 62.363 62.100 0.118 0.000 0.907 268 T CB 0.090 69.009 68.868 0.084 0.000 1.120 268 T HN 0.683 nan 8.240 nan 0.000 0.534 269 S N -0.807 114.995 115.700 0.169 0.000 2.567 269 S HA 0.741 5.210 4.470 -0.001 0.000 0.270 269 S C 1.066 175.771 174.600 0.175 0.000 1.152 269 S CA -0.392 57.904 58.200 0.161 0.000 0.835 269 S CB 1.031 64.308 63.200 0.129 0.000 1.115 269 S HN 0.277 nan 8.310 nan 0.000 0.459 270 A N 1.378 124.254 122.820 0.092 0.000 1.933 270 A HA 0.299 4.619 4.320 -0.001 0.000 0.218 270 A C 2.306 179.931 177.584 0.069 0.000 1.175 270 A CA 2.003 54.066 52.037 0.044 0.000 0.628 270 A CB -1.566 17.405 19.000 -0.047 0.000 0.814 270 A HN 1.664 nan 8.150 nan 0.000 0.444 271 A N 0.012 122.870 122.820 0.064 0.000 1.908 271 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 271 A C 1.919 179.545 177.584 0.070 0.000 1.181 271 A CA 1.676 53.749 52.037 0.060 0.000 0.627 271 A CB -0.535 18.502 19.000 0.061 0.000 0.818 271 A HN 0.652 nan 8.150 nan 0.000 0.445 272 E N -1.120 119.126 120.200 0.077 0.000 2.106 272 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 272 E C 1.923 178.474 176.600 -0.081 0.000 0.984 272 E CA 1.076 57.506 56.400 0.049 0.000 0.806 272 E CB -0.333 29.394 29.700 0.044 0.000 0.750 272 E HN 0.713 nan 8.360 nan 0.000 0.458 273 H N -0.227 118.809 119.070 -0.057 0.000 2.423 273 H HA -0.034 4.522 4.556 -0.001 0.000 0.297 273 H C 2.276 177.531 175.328 -0.121 0.000 1.075 273 H CA 1.348 57.322 56.048 -0.123 0.000 1.342 273 H CB -0.134 29.547 29.762 -0.135 0.000 1.395 273 H HN 0.252 nan 8.280 nan 0.000 0.530 274 G N 0.442 109.266 108.800 0.040 0.000 2.422 274 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 274 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 274 G C 1.503 176.399 174.900 -0.007 0.000 1.146 274 G CA 1.002 46.109 45.100 0.012 0.000 0.769 274 G HN 0.349 nan 8.290 nan 0.000 0.547 275 D N -0.042 120.350 120.400 -0.012 0.000 2.117 275 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 275 D C 2.402 178.607 176.300 -0.159 0.000 0.982 275 D CA 0.555 54.569 54.000 0.024 0.000 0.828 275 D CB -0.227 40.650 40.800 0.129 0.000 0.967 275 D HN 0.243 nan 8.370 nan 0.000 0.464 276 L N 0.039 120.945 121.223 -0.529 0.000 2.042 276 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 276 L C 2.224 178.955 176.870 -0.232 0.000 1.076 276 L CA 1.194 55.612 54.840 -0.704 0.000 0.749 276 L CB -0.203 41.493 42.059 -0.604 0.000 0.893 276 L HN 0.126 nan 8.230 nan 0.000 0.432 277 I N -0.519 119.976 120.570 -0.126 0.000 2.315 277 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 277 I C 2.726 178.837 176.117 -0.011 0.000 1.117 277 I CA 1.049 62.319 61.300 -0.051 0.000 1.404 277 I CB -0.343 37.641 38.000 -0.028 0.000 1.071 277 I HN 0.302 nan 8.210 nan 0.000 0.419 278 R N 0.371 120.879 120.500 0.012 0.000 2.096 278 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 278 R C 2.039 178.328 176.300 -0.018 0.000 1.127 278 R CA 1.653 57.756 56.100 0.005 0.000 0.968 278 R CB -0.179 30.129 30.300 0.013 0.000 0.861 278 R HN 0.387 nan 8.270 nan 0.000 0.440 279 H N -0.233 118.806 119.070 -0.052 0.000 2.547 279 H HA 0.208 4.763 4.556 -0.001 0.000 0.272 279 H C 0.006 175.325 175.328 -0.016 0.000 0.989 279 H CA 0.729 56.767 56.048 -0.016 0.000 1.214 279 H CB 0.232 30.000 29.762 0.010 0.000 1.389 279 H HN 0.123 nan 8.280 nan 0.000 0.577 280 R N -0.664 119.875 120.500 0.066 0.000 3.336 280 R HA -0.182 4.157 4.340 -0.001 0.000 0.260 280 R C 0.490 176.816 176.300 0.045 0.000 1.032 280 R CA 0.375 56.490 56.100 0.026 0.000 0.693 280 R CB -1.799 28.511 30.300 0.016 0.000 1.134 280 R HN 0.429 nan 8.270 nan 0.000 0.433 281 A N -0.209 122.629 122.820 0.030 0.000 2.275 281 A HA 0.556 4.875 4.320 -0.001 0.000 0.212 281 A C 0.690 178.256 177.584 -0.029 0.000 1.201 281 A CA 0.876 52.938 52.037 0.042 0.000 0.843 281 A CB 0.534 19.551 19.000 0.029 0.000 0.873 281 A HN 0.550 nan 8.150 nan 0.000 0.492 282 A N -0.685 122.097 122.820 -0.063 0.000 2.488 282 A HA 0.537 4.856 4.320 -0.001 0.000 0.295 282 A C -0.234 177.300 177.584 -0.084 0.000 1.045 282 A CA -0.393 51.586 52.037 -0.097 0.000 0.703 282 A CB 0.794 19.695 19.000 -0.165 0.000 1.271 282 A HN 0.060 nan 8.150 nan 0.000 0.400 283 D N 0.334 120.692 120.400 -0.070 0.000 2.162 283 D HA 0.009 4.648 4.640 -0.001 0.000 0.205 283 D C -0.565 175.567 176.300 -0.279 0.000 0.964 283 D CA 1.925 55.843 54.000 -0.136 0.000 0.847 283 D CB 0.193 40.948 40.800 -0.074 0.000 0.988 283 D HN 0.587 nan 8.370 nan 0.000 0.480 284 Y N 0.681 120.891 120.300 -0.150 0.000 2.345 284 Y HA 0.284 4.834 4.550 -0.001 0.000 0.331 284 Y C 0.202 175.921 175.900 -0.302 0.000 0.959 284 Y CA -0.850 57.110 58.100 -0.233 0.000 1.204 284 Y CB 1.303 39.517 38.460 -0.409 0.000 1.135 284 Y HN -0.180 nan 8.280 nan 0.000 0.477 288 D N 0.743 121.308 120.400 0.275 0.000 2.453 288 D HA 0.487 5.126 4.640 -0.001 0.000 0.238 288 D C 1.067 177.669 176.300 0.502 0.000 1.088 288 D CA -0.021 54.238 54.000 0.433 0.000 0.854 288 D CB 2.083 43.148 40.800 0.440 0.000 1.076 288 D HN 0.462 nan 8.370 nan 0.000 0.533 289 A N 5.758 128.981 122.820 0.671 0.000 1.859 289 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 289 A C -0.655 177.051 177.584 0.202 0.000 1.209 289 A CA 1.518 53.772 52.037 0.361 0.000 0.639 289 A CB -1.459 17.495 19.000 -0.077 0.000 0.835 289 A HN 0.512 nan 8.150 nan 0.000 0.450 290 P HA -0.165 nan 4.420 nan 0.000 0.216 290 P C 1.726 179.085 177.300 0.098 0.000 1.150 290 P CA 1.656 64.824 63.100 0.114 0.000 0.837 290 P CB -0.117 31.744 31.700 0.268 0.000 0.786 291 R N 0.244 120.831 120.500 0.145 0.000 2.148 291 R HA -0.060 4.279 4.340 -0.001 0.000 0.223 291 R C 1.583 177.949 176.300 0.110 0.000 1.088 291 R CA 1.285 57.415 56.100 0.050 0.000 0.985 291 R CB -0.392 29.964 30.300 0.094 0.000 0.880 291 R HN 0.151 nan 8.270 nan 0.000 0.451 292 V N -3.628 116.393 119.914 0.178 0.000 3.649 292 V HA 0.426 4.545 4.120 -0.001 0.000 0.275 292 V C 0.814 177.044 176.094 0.227 0.000 1.281 292 V CA 0.633 63.046 62.300 0.188 0.000 1.143 292 V CB 0.500 32.429 31.823 0.176 0.000 0.892 292 V HN 0.382 nan 8.190 nan 0.000 0.441 293 G N -1.694 107.251 108.800 0.242 0.000 2.148 293 G HA2 0.380 4.339 3.960 -0.001 0.000 0.157 293 G HA3 0.380 4.339 3.960 -0.001 0.000 0.157 293 G C 0.854 176.013 174.900 0.430 0.000 1.012 293 G CA -0.056 45.279 45.100 0.391 0.000 0.677 293 G HN 2.207 nan 8.290 nan 0.000 0.506 294 G N -1.108 107.836 108.800 0.241 0.000 2.483 294 G HA2 0.078 4.037 3.960 -0.001 0.000 0.521 294 G HA3 0.078 4.037 3.960 -0.001 0.000 0.521 294 G C 0.786 175.746 174.900 0.100 0.000 1.278 294 G CA -0.088 45.118 45.100 0.176 0.000 0.965 294 G HN 0.880 nan 8.290 nan 0.000 0.504 295 I N 0.530 121.102 120.570 0.004 0.000 2.315 295 I HA -0.121 4.048 4.170 -0.001 0.000 0.248 295 I C 3.054 179.108 176.117 -0.104 0.000 1.117 295 I CA 2.077 63.255 61.300 -0.204 0.000 1.404 295 I CB -0.556 37.054 38.000 -0.650 0.000 1.071 295 I HN 0.668 nan 8.210 nan 0.000 0.419 296 T N 1.843 116.441 114.554 0.072 0.000 2.652 296 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 296 T C -0.435 174.178 174.700 -0.145 0.000 1.039 296 T CA 1.805 63.935 62.100 0.051 0.000 1.153 296 T CB -1.276 67.608 68.868 0.026 0.000 0.863 296 T HN 0.303 nan 8.240 nan 0.000 0.428 297 P HA -0.012 nan 4.420 nan 0.000 0.221 297 P C 1.412 178.654 177.300 -0.096 0.000 1.150 297 P CA 0.829 63.780 63.100 -0.248 0.000 0.800 297 P CB -0.229 31.318 31.700 -0.255 0.000 0.787 298 F N 1.133 120.993 119.950 -0.149 0.000 2.134 298 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 298 F C 2.197 177.911 175.800 -0.143 0.000 1.097 298 F CA 1.337 59.252 58.000 -0.142 0.000 1.264 298 F CB -0.703 38.235 39.000 -0.103 0.000 1.001 298 F HN -0.301 nan 8.300 nan 0.000 0.479 299 L N 0.072 121.365 121.223 0.116 0.000 2.083 299 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 299 L C 2.333 179.174 176.870 -0.047 0.000 1.083 299 L CA 1.438 56.306 54.840 0.048 0.000 0.752 299 L CB -0.669 41.392 42.059 0.002 0.000 0.899 299 L HN 0.101 nan 8.230 nan 0.000 0.433 300 K N 0.276 120.624 120.400 -0.087 0.000 2.057 300 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 300 K C 2.049 178.569 176.600 -0.133 0.000 1.050 300 K CA 1.210 57.439 56.287 -0.098 0.000 0.935 300 K CB -0.138 32.292 32.500 -0.117 0.000 0.715 300 K HN 0.235 nan 8.250 nan 0.000 0.439 301 I N 1.054 121.487 120.570 -0.227 0.000 2.252 301 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 301 I C 2.501 178.441 176.117 -0.294 0.000 1.102 301 I CA 1.040 62.153 61.300 -0.312 0.000 1.385 301 I CB -0.363 37.296 38.000 -0.568 0.000 1.064 301 I HN 0.137 nan 8.210 nan 0.000 0.414 302 A N 0.133 122.756 122.820 -0.329 0.000 1.933 302 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 302 A C 2.477 180.100 177.584 0.065 0.000 1.175 302 A CA 2.156 54.116 52.037 -0.128 0.000 0.628 302 A CB -0.663 18.330 19.000 -0.012 0.000 0.814 302 A HN 0.399 nan 8.150 nan 0.000 0.444 303 S N -0.063 115.641 115.700 0.006 0.000 2.368 303 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 303 S C 1.813 176.430 174.600 0.030 0.000 1.029 303 S CA 1.356 59.568 58.200 0.021 0.000 0.988 303 S CB -0.420 62.774 63.200 -0.009 0.000 0.838 303 S HN 0.520 nan 8.310 nan 0.000 0.462 304 L N 1.064 122.285 121.223 -0.003 0.000 2.056 304 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 304 L C 2.823 179.724 176.870 0.051 0.000 1.078 304 L CA 1.217 56.068 54.840 0.020 0.000 0.749 304 L CB -0.712 41.336 42.059 -0.018 0.000 0.901 304 L HN 0.335 nan 8.230 nan 0.000 0.433 305 A N -0.641 122.195 122.820 0.026 0.000 1.930 305 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 305 A C 2.299 179.964 177.584 0.135 0.000 1.175 305 A CA 1.452 53.520 52.037 0.051 0.000 0.627 305 A CB -0.411 18.582 19.000 -0.011 0.000 0.815 305 A HN 0.349 nan 8.150 nan 0.000 0.443 306 E N -0.190 120.111 120.200 0.169 0.000 2.051 306 E HA -0.261 4.088 4.350 -0.001 0.000 0.192 306 E C 1.843 178.456 176.600 0.022 0.000 0.991 306 E CA 1.844 58.262 56.400 0.030 0.000 0.799 306 E CB -0.468 29.183 29.700 -0.083 0.000 0.748 306 E HN 0.773 nan 8.360 nan 0.000 0.449 307 H N -0.068 118.983 119.070 -0.032 0.000 2.387 307 H HA 0.022 4.578 4.556 -0.001 0.000 0.299 307 H C 1.531 176.841 175.328 -0.029 0.000 1.090 307 H CA 1.937 57.965 56.048 -0.033 0.000 1.332 307 H CB -0.149 29.598 29.762 -0.025 0.000 1.386 307 H HN 0.182 nan 8.280 nan 0.000 0.516 308 A N -0.602 122.205 122.820 -0.022 0.000 2.235 308 A HA 0.252 4.572 4.320 -0.001 0.000 0.208 308 A C 1.909 179.442 177.584 -0.086 0.000 1.172 308 A CA 0.857 52.848 52.037 -0.076 0.000 0.786 308 A CB -0.876 18.113 19.000 -0.018 0.000 0.804 308 A HN 0.747 nan 8.150 nan 0.000 0.479 309 G N -1.095 107.660 108.800 -0.076 0.000 2.160 309 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.251 309 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.251 309 G C 0.132 175.007 174.900 -0.042 0.000 1.008 309 G CA 0.541 45.599 45.100 -0.070 0.000 0.724 309 G HN 0.455 nan 8.290 nan 0.000 0.514 313 A N 4.706 127.519 122.820 -0.011 0.000 3.127 313 A HA 0.774 5.093 4.320 -0.001 0.000 0.319 313 A C -2.736 174.834 177.584 -0.023 0.000 1.104 313 A CA -1.099 50.969 52.037 0.052 0.000 0.802 313 A CB -0.007 18.872 19.000 -0.201 0.000 1.193 313 A HN 0.420 nan 8.150 nan 0.000 0.479 314 P HA 0.114 nan 4.420 nan 0.000 0.266 314 P C -0.360 176.856 177.300 -0.140 0.000 1.193 314 P CA 0.647 63.629 63.100 -0.196 0.000 0.770 314 P CB 0.289 31.750 31.700 -0.399 0.000 0.836 315 H N 3.412 122.346 119.070 -0.225 0.000 2.457 315 H HA 0.534 5.090 4.556 -0.001 0.000 0.335 315 H C 0.035 175.468 175.328 0.174 0.000 1.115 315 H CA -0.361 55.672 56.048 -0.026 0.000 1.219 315 H CB 0.056 29.821 29.762 0.006 0.000 1.471 315 H HN 0.346 nan 8.280 nan 0.000 0.491 316 F N 2.703 122.206 119.950 -0.745 0.000 2.183 316 F HA -0.156 4.370 4.527 -0.001 0.000 0.318 316 F C 0.575 176.400 175.800 0.042 0.000 0.131 316 F CA 1.598 59.247 58.000 -0.586 0.000 0.912 316 F CB -1.284 37.359 39.000 -0.595 0.000 4.135 316 F HN 1.284 nan 8.300 nan 0.000 0.137 320 L N 0.338 121.492 121.223 -0.114 0.000 2.269 320 L HA 0.262 4.601 4.340 -0.001 0.000 0.200 320 L C 1.632 178.363 176.870 -0.231 0.000 1.069 320 L CA 1.681 56.401 54.840 -0.200 0.000 0.804 320 L CB -0.196 41.597 42.059 -0.444 0.000 0.987 320 L HN 0.153 nan 8.230 nan 0.000 0.468 321 H N -0.763 118.226 119.070 -0.135 0.000 2.491 321 H HA -0.047 4.508 4.556 -0.001 0.000 0.290 321 H C 2.403 177.669 175.328 -0.103 0.000 1.050 321 H CA 1.514 57.466 56.048 -0.160 0.000 1.309 321 H CB -0.366 29.335 29.762 -0.102 0.000 1.392 321 H HN 0.306 nan 8.280 nan 0.000 0.554 322 V N 1.224 121.128 119.914 -0.016 0.000 2.407 322 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 322 V C 2.264 178.274 176.094 -0.140 0.000 1.055 322 V CA 1.763 64.007 62.300 -0.093 0.000 1.049 322 V CB -0.322 31.387 31.823 -0.190 0.000 0.662 322 V HN 0.475 nan 8.190 nan 0.000 0.455 323 H N -0.367 118.674 119.070 -0.048 0.000 2.333 323 H HA -0.003 4.552 4.556 -0.001 0.000 0.302 323 H C 2.296 177.594 175.328 -0.051 0.000 1.075 323 H CA 2.027 58.042 56.048 -0.054 0.000 1.348 323 H CB -0.129 29.577 29.762 -0.093 0.000 1.393 323 H HN 0.394 nan 8.280 nan 0.000 0.509 324 L N 0.229 121.461 121.223 0.015 0.000 2.056 324 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 324 L C 2.905 179.846 176.870 0.118 0.000 1.078 324 L CA 0.902 55.721 54.840 -0.035 0.000 0.749 324 L CB -0.492 41.343 42.059 -0.372 0.000 0.901 324 L HN 0.186 nan 8.230 nan 0.000 0.433 325 A N 0.142 123.028 122.820 0.111 0.000 1.933 325 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 325 A C 2.521 180.205 177.584 0.168 0.000 1.175 325 A CA 1.570 53.696 52.037 0.148 0.000 0.628 325 A CB -0.618 18.449 19.000 0.112 0.000 0.814 325 A HN 0.393 nan 8.150 nan 0.000 0.444 326 A N -0.370 122.523 122.820 0.121 0.000 2.019 326 A HA 0.216 4.536 4.320 -0.001 0.000 0.219 326 A C 2.227 179.940 177.584 0.215 0.000 1.164 326 A CA 1.729 53.845 52.037 0.130 0.000 0.644 326 A CB -0.641 18.402 19.000 0.072 0.000 0.805 326 A HN 1.057 nan 8.150 nan 0.000 0.449 327 A N -2.377 120.579 122.820 0.227 0.000 2.251 327 A HA 0.301 4.620 4.320 -0.001 0.000 0.209 327 A C 0.591 178.415 177.584 0.399 0.000 1.187 327 A CA -0.108 52.100 52.037 0.286 0.000 0.823 327 A CB -0.359 18.747 19.000 0.177 0.000 0.846 327 A HN 0.463 nan 8.150 nan 0.000 0.486 328 Y N 0.423 120.826 120.300 0.172 0.000 2.304 328 Y HA 0.365 4.914 4.550 -0.001 0.000 0.328 328 Y C -1.777 173.978 175.900 -0.241 0.000 1.123 328 Y CA -2.144 55.975 58.100 0.032 0.000 1.218 328 Y CB 1.149 39.630 38.460 0.035 0.000 1.207 328 Y HN 0.065 nan 8.280 nan 0.000 0.495 329 P HA -0.147 nan 4.420 nan 0.000 0.216 329 P C -0.384 176.475 177.300 -0.736 0.000 1.153 329 P CA 1.749 64.042 63.100 -1.346 0.000 0.858 329 P CB 0.244 31.379 31.700 -0.942 0.000 0.789 330 R N 0.308 120.545 120.500 -0.440 0.000 2.486 330 R HA 0.195 4.534 4.340 -0.001 0.000 0.286 330 R C 0.113 176.472 176.300 0.099 0.000 0.999 330 R CA -0.795 55.245 56.100 -0.100 0.000 0.993 330 R CB 0.561 30.857 30.300 -0.006 0.000 1.084 330 R HN 0.006 nan 8.270 nan 0.000 0.487 331 E N 4.544 124.775 120.200 0.051 0.000 2.603 331 E HA -0.027 4.322 4.350 -0.001 0.000 0.242 331 E C -1.858 174.811 176.600 0.115 0.000 1.083 331 E CA -0.499 55.929 56.400 0.047 0.000 0.950 331 E CB 0.052 29.742 29.700 -0.017 0.000 0.952 331 E HN 0.358 nan 8.360 nan 0.000 0.498 332 P HA 0.341 nan 4.420 nan 0.000 0.287 332 P C -0.805 176.577 177.300 0.137 0.000 1.296 332 P CA -0.677 62.542 63.100 0.198 0.000 0.811 332 P CB 0.885 32.679 31.700 0.157 0.000 1.211 333 W N -1.091 120.354 121.300 0.241 0.000 2.785 333 W HA 0.506 5.166 4.660 -0.001 0.000 0.333 333 W C -1.137 175.579 176.519 0.329 0.000 1.062 333 W CA -0.304 57.225 57.345 0.307 0.000 1.233 333 W CB 2.185 31.880 29.460 0.392 0.000 1.413 333 W HN -0.017 nan 8.180 nan 0.000 0.489 334 V N 1.989 122.223 119.914 0.532 0.000 2.709 334 V HA 0.265 4.384 4.120 -0.001 0.000 0.308 334 V C -0.417 175.686 176.094 0.014 0.000 1.062 334 V CA -1.300 61.165 62.300 0.275 0.000 0.901 334 V CB 1.828 33.733 31.823 0.136 0.000 1.003 334 V HN 0.519 nan 8.190 nan 0.000 0.425 335 E N 3.534 123.568 120.200 -0.277 0.000 2.259 335 E HA 0.132 4.482 4.350 -0.001 0.000 0.281 335 E C -0.585 175.862 176.600 -0.253 0.000 1.037 335 E CA -0.467 55.482 56.400 -0.750 0.000 0.854 335 E CB 0.537 29.848 29.700 -0.648 0.000 1.051 335 E HN 0.795 nan 8.360 nan 0.000 0.409 336 H N 6.842 125.746 119.070 -0.276 0.000 2.820 336 H HA 0.178 4.733 4.556 -0.001 0.000 0.278 336 H C -1.614 173.708 175.328 -0.010 0.000 1.142 336 H CA -0.462 55.529 56.048 -0.094 0.000 1.346 336 H CB -0.287 29.433 29.762 -0.070 0.000 1.438 336 H HN 0.450 nan 8.280 nan 0.000 0.473 337 F N 5.350 125.027 119.950 -0.455 0.000 2.547 337 F HA 0.257 4.783 4.527 -0.001 0.000 0.316 337 F C 0.645 176.214 175.800 -0.386 0.000 1.121 337 F CA -1.317 56.460 58.000 -0.372 0.000 0.911 337 F CB 1.376 40.087 39.000 -0.482 0.000 1.179 337 F HN 0.320 nan 8.300 nan 0.000 0.443 338 E N 2.942 122.835 120.200 -0.511 0.000 2.482 338 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 338 E C 0.784 177.218 176.600 -0.277 0.000 1.047 338 E CA 0.541 56.729 56.400 -0.354 0.000 0.869 338 E CB -0.455 29.229 29.700 -0.027 0.000 0.836 338 E HN 0.818 nan 8.360 nan 0.000 0.520 339 W N 1.709 122.560 121.300 -0.749 0.000 2.305 339 W HA -0.098 4.562 4.660 -0.001 0.000 0.308 339 W C 2.176 178.506 176.519 -0.314 0.000 1.226 339 W CA 0.686 57.791 57.345 -0.401 0.000 1.253 339 W CB -1.073 28.305 29.460 -0.137 0.000 1.146 339 W HN 0.090 nan 8.180 nan 0.000 0.507 340 L N -0.153 120.940 121.223 -0.217 0.000 2.492 340 L HA -0.011 4.329 4.340 -0.001 0.000 0.223 340 L C 2.026 178.822 176.870 -0.123 0.000 1.132 340 L CA 0.607 55.366 54.840 -0.135 0.000 0.850 340 L CB -0.859 41.124 42.059 -0.126 0.000 0.966 340 L HN 0.039 nan 8.230 nan 0.000 0.454 341 E N 0.974 121.125 120.200 -0.081 0.000 2.136 341 E HA -0.246 4.103 4.350 -0.001 0.000 0.202 341 E C -0.612 175.978 176.600 -0.017 0.000 1.019 341 E CA 1.472 57.871 56.400 -0.001 0.000 0.819 341 E CB -1.050 28.641 29.700 -0.014 0.000 0.739 341 E HN 0.471 nan 8.360 nan 0.000 0.458 342 P HA -0.147 nan 4.420 nan 0.000 0.221 342 P C 1.058 178.335 177.300 -0.037 0.000 1.145 342 P CA 1.057 64.194 63.100 0.061 0.000 0.795 342 P CB -0.004 31.861 31.700 0.275 0.000 0.775 343 L N -3.452 117.620 121.223 -0.250 0.000 2.313 343 L HA 0.029 4.368 4.340 -0.001 0.000 0.214 343 L C 0.582 177.016 176.870 -0.726 0.000 1.119 343 L CA 0.536 55.051 54.840 -0.542 0.000 0.809 343 L CB -0.339 41.182 42.059 -0.897 0.000 0.933 343 L HN -0.084 nan 8.230 nan 0.000 0.449 344 F N -1.560 118.386 119.950 -0.007 0.000 2.598 344 F HA 0.299 4.825 4.527 -0.001 0.000 0.327 344 F C 0.988 176.770 175.800 -0.030 0.000 1.057 344 F CA -1.169 56.811 58.000 -0.033 0.000 0.957 344 F CB 0.758 39.743 39.000 -0.024 0.000 1.278 344 F HN -0.268 nan 8.300 nan 0.000 0.484 345 N N -0.717 118.091 118.700 0.180 0.000 2.373 345 N HA 0.059 4.798 4.740 -0.001 0.000 0.181 345 N C -0.595 174.964 175.510 0.081 0.000 1.082 345 N CA 0.139 53.240 53.050 0.085 0.000 0.885 345 N CB 0.281 38.799 38.487 0.050 0.000 0.977 345 N HN 0.515 nan 8.380 nan 0.000 0.462 346 E N 0.276 120.541 120.200 0.109 0.000 2.232 346 E HA 0.445 4.794 4.350 -0.001 0.000 0.265 346 E C -0.220 176.419 176.600 0.064 0.000 1.001 346 E CA -0.502 55.936 56.400 0.062 0.000 0.870 346 E CB 1.172 30.889 29.700 0.029 0.000 1.175 346 E HN -0.069 nan 8.360 nan 0.000 0.407 347 R N 0.712 121.233 120.500 0.036 0.000 2.771 347 R HA 0.481 4.820 4.340 -0.001 0.000 0.274 347 R C -0.712 175.595 176.300 0.012 0.000 0.987 347 R CA -0.843 55.274 56.100 0.029 0.000 0.908 347 R CB 1.217 31.539 30.300 0.036 0.000 1.213 347 R HN 0.487 nan 8.270 nan 0.000 0.468 348 I N 1.396 121.969 120.570 0.006 0.000 2.440 348 I HA 0.279 4.449 4.170 -0.001 0.000 0.294 348 I C 0.609 176.756 176.117 0.049 0.000 0.995 348 I CA -0.240 61.064 61.300 0.008 0.000 1.306 348 I CB 1.220 39.213 38.000 -0.012 0.000 1.407 348 I HN 0.472 nan 8.210 nan 0.000 0.501 349 E N 6.064 126.284 120.200 0.032 0.000 2.179 349 E HA 0.614 4.963 4.350 -0.001 0.000 0.275 349 E C -1.056 175.560 176.600 0.027 0.000 0.945 349 E CA -0.659 55.759 56.400 0.031 0.000 0.792 349 E CB 1.946 31.654 29.700 0.013 0.000 1.125 349 E HN 0.555 nan 8.360 nan 0.000 0.397 350 I N 1.099 121.675 120.570 0.010 0.000 2.569 350 I HA 0.694 4.864 4.170 -0.001 0.000 0.296 350 I C -1.000 175.099 176.117 -0.030 0.000 1.028 350 I CA -0.978 60.311 61.300 -0.018 0.000 1.082 350 I CB 1.870 39.822 38.000 -0.080 0.000 1.264 350 I HN 0.535 nan 8.210 nan 0.000 0.429 351 R N 2.571 123.055 120.500 -0.027 0.000 2.604 351 R HA 0.303 4.643 4.340 -0.001 0.000 0.261 351 R C -1.427 174.859 176.300 -0.024 0.000 1.080 351 R CA -0.683 55.403 56.100 -0.025 0.000 0.917 351 R CB 1.084 31.374 30.300 -0.017 0.000 1.252 351 R HN 0.721 nan 8.270 nan 0.000 0.456 352 D N 1.497 121.884 120.400 -0.021 0.000 2.751 352 D HA -0.195 4.444 4.640 -0.001 0.000 0.233 352 D C 0.908 177.196 176.300 -0.020 0.000 1.149 352 D CA 2.287 56.275 54.000 -0.019 0.000 0.682 352 D CB -1.086 39.703 40.800 -0.018 0.000 1.068 352 D HN 1.188 nan 8.370 nan 0.000 0.429 353 G N -0.656 108.134 108.800 -0.016 0.000 2.159 353 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.256 353 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.256 353 G C 0.427 175.314 174.900 -0.023 0.000 0.977 353 G CA 0.802 45.899 45.100 -0.005 0.000 0.652 353 G HN 0.609 nan 8.290 nan 0.000 0.531 357 V N 2.672 122.540 119.914 -0.076 0.000 2.508 357 V HA 0.200 4.319 4.120 -0.001 0.000 0.281 357 V C -1.841 174.188 176.094 -0.108 0.000 1.041 357 V CA -1.097 61.114 62.300 -0.148 0.000 1.016 357 V CB 0.828 32.585 31.823 -0.109 0.000 0.984 357 V HN 0.542 nan 8.190 nan 0.000 0.478 358 P HA 0.068 nan 4.420 nan 0.000 0.266 358 P C 0.828 178.171 177.300 0.071 0.000 1.193 358 P CA 0.212 63.307 63.100 -0.008 0.000 0.770 358 P CB 0.450 32.176 31.700 0.042 0.000 0.836 359 T N -1.125 113.464 114.554 0.059 0.000 3.023 359 T HA 0.113 4.462 4.350 -0.001 0.000 0.253 359 T C 0.644 175.381 174.700 0.061 0.000 1.038 359 T CA -0.374 61.763 62.100 0.060 0.000 0.962 359 T CB -0.067 68.821 68.868 0.034 0.000 1.018 359 T HN 0.324 nan 8.240 nan 0.000 0.521 360 R N 1.602 122.139 120.500 0.063 0.000 2.679 360 R HA 0.414 4.754 4.340 -0.001 0.000 0.269 360 R C -2.887 173.439 176.300 0.044 0.000 1.076 360 R CA -1.846 54.282 56.100 0.047 0.000 1.160 360 R CB -1.065 29.259 30.300 0.039 0.000 1.054 360 R HN 0.061 nan 8.270 nan 0.000 0.507 361 P HA -0.022 nan 4.420 nan 0.000 0.266 361 P C 0.550 177.848 177.300 -0.003 0.000 1.195 361 P CA 1.386 64.499 63.100 0.021 0.000 0.768 361 P CB 0.603 32.321 31.700 0.031 0.000 0.838 362 G N 2.027 110.809 108.800 -0.029 0.000 2.566 362 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.280 362 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.280 362 G C 0.843 175.615 174.900 -0.213 0.000 1.225 362 G CA 0.104 45.161 45.100 -0.072 0.000 0.966 362 G HN 0.479 nan 8.290 nan 0.000 0.560 363 L N 1.754 122.872 121.223 -0.175 0.000 2.275 363 L HA 0.249 4.588 4.340 -0.001 0.000 0.215 363 L C 2.433 179.267 176.870 -0.059 0.000 1.119 363 L CA 1.389 56.098 54.840 -0.219 0.000 0.790 363 L CB -0.706 41.296 42.059 -0.096 0.000 0.919 363 L HN 2.135 nan 8.230 nan 0.000 0.443 364 G N 0.736 109.517 108.800 -0.032 0.000 2.182 364 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 364 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 364 G C -0.204 174.676 174.900 -0.032 0.000 1.042 364 G CA -0.080 45.024 45.100 0.007 0.000 0.775 364 G HN 0.242 nan 8.290 nan 0.000 0.501 365 L N 0.284 121.470 121.223 -0.061 0.000 2.381 365 L HA 0.864 5.203 4.340 -0.001 0.000 0.268 365 L C 0.332 177.207 176.870 0.010 0.000 0.997 365 L CA -0.503 54.267 54.840 -0.117 0.000 0.818 365 L CB 2.596 44.416 42.059 -0.399 0.000 1.310 365 L HN 0.376 nan 8.230 nan 0.000 0.416 366 T N -0.489 114.115 114.554 0.083 0.000 2.912 366 T HA 0.599 4.948 4.350 -0.001 0.000 0.299 366 T C -0.534 174.251 174.700 0.142 0.000 1.052 366 T CA -0.853 61.303 62.100 0.093 0.000 0.996 366 T CB 1.368 70.268 68.868 0.054 0.000 1.070 366 T HN 0.322 nan 8.240 nan 0.000 0.465 367 L N 3.252 124.494 121.223 0.031 0.000 2.455 367 L HA 0.375 4.714 4.340 -0.001 0.000 0.272 367 L C 1.390 178.209 176.870 -0.085 0.000 1.174 367 L CA -0.625 54.156 54.840 -0.098 0.000 0.869 367 L CB 0.558 42.455 42.059 -0.271 0.000 1.130 367 L HN 0.996 nan 8.230 nan 0.000 0.474 368 S N 1.666 117.294 115.700 -0.121 0.000 2.624 368 S HA 0.205 4.675 4.470 -0.001 0.000 0.263 368 S C 1.247 175.754 174.600 -0.155 0.000 1.287 368 S CA -0.242 57.888 58.200 -0.116 0.000 0.990 368 S CB 1.397 64.518 63.200 -0.132 0.000 0.950 368 S HN 0.759 nan 8.310 nan 0.000 0.561 369 G N -0.274 108.436 108.800 -0.149 0.000 2.471 369 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.219 369 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.219 369 G C 1.323 176.072 174.900 -0.252 0.000 1.125 369 G CA 0.112 45.115 45.100 -0.162 0.000 0.775 369 G HN 0.651 nan 8.290 nan 0.000 0.548 370 Q N 0.147 119.732 119.800 -0.359 0.000 2.224 370 Q HA -0.019 4.321 4.340 -0.001 0.000 0.203 370 Q C 2.869 178.462 176.000 -0.679 0.000 0.970 370 Q CA 0.568 55.969 55.803 -0.670 0.000 0.865 370 Q CB -0.188 27.997 28.738 -0.922 0.000 0.922 370 Q HN 0.425 nan 8.270 nan 0.000 0.445 371 V N 1.348 121.059 119.914 -0.337 0.000 2.332 371 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 371 V C 2.426 178.488 176.094 -0.054 0.000 1.055 371 V CA 2.104 64.340 62.300 -0.106 0.000 1.038 371 V CB -0.539 31.193 31.823 -0.151 0.000 0.651 371 V HN 0.275 nan 8.190 nan 0.000 0.450 372 K N 1.335 121.668 120.400 -0.113 0.000 2.020 372 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 372 K C 2.028 178.600 176.600 -0.046 0.000 1.050 372 K CA 2.086 58.340 56.287 -0.056 0.000 0.929 372 K CB -0.812 31.645 32.500 -0.072 0.000 0.714 372 K HN 0.386 nan 8.250 nan 0.000 0.443 373 A N -0.442 122.284 122.820 -0.156 0.000 2.070 373 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 373 A C 1.356 178.976 177.584 0.060 0.000 1.159 373 A CA 1.340 53.299 52.037 -0.130 0.000 0.656 373 A CB -0.710 18.114 19.000 -0.294 0.000 0.800 373 A HN 0.564 nan 8.150 nan 0.000 0.453 374 W N 0.088 121.405 121.300 0.030 0.000 3.278 374 W HA 0.232 4.892 4.660 -0.001 0.000 0.308 374 W C -0.194 176.388 176.519 0.105 0.000 1.253 374 W CA -0.219 57.164 57.345 0.063 0.000 1.759 374 W CB -1.048 28.451 29.460 0.065 0.000 1.093 374 W HN 0.025 nan 8.180 nan 0.000 0.648 375 T N 1.885 116.598 114.554 0.267 0.000 2.761 375 T HA 0.189 4.539 4.350 -0.001 0.000 0.296 375 T C 1.267 176.048 174.700 0.134 0.000 0.934 375 T CA 0.041 62.259 62.100 0.197 0.000 1.091 375 T CB 1.329 70.277 68.868 0.134 0.000 0.896 375 T HN 0.027 nan 8.240 nan 0.000 0.515 376 R N 1.523 122.102 120.500 0.132 0.000 2.282 376 R HA 0.211 4.550 4.340 -0.001 0.000 0.195 376 R C 0.396 176.653 176.300 -0.073 0.000 0.909 376 R CA 0.377 56.495 56.100 0.030 0.000 1.039 376 R CB 0.746 31.042 30.300 -0.007 0.000 1.015 376 R HN 0.617 nan 8.270 nan 0.000 0.513 377 E N 0.515 120.608 120.200 -0.178 0.000 2.366 377 E HA 0.182 4.531 4.350 -0.001 0.000 0.278 377 E C -1.370 174.990 176.600 -0.400 0.000 0.923 377 E CA -0.586 55.547 56.400 -0.445 0.000 0.761 377 E CB 2.703 31.764 29.700 -1.065 0.000 1.231 377 E HN 0.117 nan 8.360 nan 0.000 0.443 378 E N 0.370 120.506 120.200 -0.108 0.000 2.388 378 E HA 0.801 5.151 4.350 -0.001 0.000 0.280 378 E C -1.779 175.053 176.600 0.388 0.000 1.019 378 E CA -1.104 55.438 56.400 0.237 0.000 0.806 378 E CB 1.699 31.495 29.700 0.160 0.000 1.246 378 E HN 0.495 nan 8.360 nan 0.000 0.443 379 A N 1.470 124.507 122.820 0.362 0.000 2.612 379 A HA 0.676 4.996 4.320 -0.001 0.000 0.293 379 A C -1.707 175.929 177.584 0.086 0.000 1.075 379 A CA -0.671 51.492 52.037 0.211 0.000 0.680 379 A CB 1.945 21.050 19.000 0.176 0.000 1.279 379 A HN 0.747 nan 8.150 nan 0.000 0.411 380 Q N -0.251 119.570 119.800 0.035 0.000 2.462 380 Q HA 0.812 5.151 4.340 -0.001 0.000 0.285 380 Q C -1.710 174.257 176.000 -0.056 0.000 1.035 380 Q CA -0.979 54.774 55.803 -0.084 0.000 0.799 380 Q CB 2.163 30.896 28.738 -0.007 0.000 1.452 380 Q HN 1.506 nan 8.270 nan 0.000 0.404 381 V N -0.101 119.726 119.914 -0.145 0.000 3.049 381 V HA 0.850 4.969 4.120 -0.001 0.000 0.309 381 V C -0.215 175.883 176.094 0.007 0.000 1.148 381 V CA 0.787 63.058 62.300 -0.049 0.000 0.990 381 V CB 1.465 33.241 31.823 -0.079 0.000 1.039 381 V HN 1.406 nan 8.190 nan 0.000 0.430 382 G N 3.848 112.705 108.800 0.095 0.000 2.728 382 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.294 382 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.294 382 G C -0.364 174.710 174.900 0.290 0.000 1.342 382 G CA -0.208 44.992 45.100 0.166 0.000 0.866 382 G HN 1.388 nan 8.290 nan 0.000 0.534 383 T N 0.781 115.478 114.554 0.239 0.000 2.786 383 T HA 0.561 4.910 4.350 -0.001 0.000 0.283 383 T C 0.621 175.375 174.700 0.090 0.000 0.992 383 T CA -0.495 61.700 62.100 0.158 0.000 0.954 383 T CB 1.442 70.353 68.868 0.073 0.000 0.934 383 T HN 0.720 nan 8.240 nan 0.000 0.440 384 R N 4.181 124.587 120.500 -0.157 0.000 2.522 384 R HA 0.187 4.526 4.340 -0.001 0.000 0.284 384 R C -1.591 174.578 176.300 -0.220 0.000 1.032 384 R CA -1.068 54.750 56.100 -0.471 0.000 1.049 384 R CB 0.282 29.977 30.300 -1.008 0.000 0.956 384 R HN 0.420 nan 8.270 nan 0.000 0.422 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 385 P CB 0.000 31.673 31.700 -0.045 0.000 0.726