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 2jix_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPKFESKAAL LAARGPEELL cFTERLEDLV cFWEEAASAG VGPGNYSFSY DATA SEQUENCE QLEDEPWKLc RLHQAPTARG AVRFWcSLPT ADTSSFVPLE LRVTAASGAP DATA SEQUENCE RYHRVIHINE VVLLDAPVGL VARLADESGH VVLRWLPPPE TPMTSHIRYE DATA SEQUENCE VDVSAGNGAG SVQRVEILEG RTECVLSNLR GRTRYTFAVR ARMAEPSFGG DATA SEQUENCE FWSAWSEPVS LLTPSDL 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.282 176.300 -0.029 0.000 2.045 8 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 8 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 9 P HA -0.217 nan 4.420 nan 0.000 0.219 9 P C 0.913 178.204 177.300 -0.014 0.000 1.145 9 P CA 1.384 64.476 63.100 -0.013 0.000 0.813 9 P CB 0.259 31.952 31.700 -0.011 0.000 0.771 10 K N -1.723 118.673 120.400 -0.007 0.000 2.155 10 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 10 K C 1.834 178.420 176.600 -0.023 0.000 1.052 10 K CA 0.649 56.928 56.287 -0.013 0.000 0.948 10 K CB -0.902 31.602 32.500 0.005 0.000 0.728 10 K HN 0.097 nan 8.250 nan 0.000 0.448 11 F N 2.650 122.505 119.950 -0.158 0.000 1.982 11 F HA -0.265 4.261 4.527 -0.002 0.000 0.296 11 F C 1.728 177.392 175.800 -0.227 0.000 1.199 11 F CA 1.848 59.719 58.000 -0.214 0.000 1.174 11 F CB -0.540 38.221 39.000 -0.398 0.000 0.963 11 F HN -0.002 nan 8.300 nan 0.000 0.495 12 E N 0.118 120.146 120.200 -0.288 0.000 2.233 12 E HA -0.297 4.052 4.350 -0.002 0.000 0.210 12 E C 2.153 178.522 176.600 -0.385 0.000 1.046 12 E CA 1.998 58.173 56.400 -0.376 0.000 0.844 12 E CB -0.581 29.050 29.700 -0.115 0.000 0.741 12 E HN 0.397 nan 8.360 nan 0.000 0.465 13 S N 0.839 116.369 115.700 -0.285 0.000 2.338 13 S HA -0.160 4.309 4.470 -0.002 0.000 0.218 13 S C 1.747 176.165 174.600 -0.305 0.000 1.032 13 S CA 1.250 59.314 58.200 -0.227 0.000 0.999 13 S CB -0.195 62.912 63.200 -0.155 0.000 0.905 13 S HN 0.217 nan 8.310 nan 0.000 0.439 14 K N 1.805 121.969 120.400 -0.394 0.000 2.044 14 K HA -0.092 4.227 4.320 -0.002 0.000 0.210 14 K C 2.430 178.696 176.600 -0.555 0.000 1.049 14 K CA 1.322 57.292 56.287 -0.528 0.000 0.927 14 K CB -0.465 31.611 32.500 -0.706 0.000 0.713 14 K HN 0.352 nan 8.250 nan 0.000 0.443 15 A N 1.534 123.874 122.820 -0.801 0.000 1.908 15 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 15 A C 2.383 179.762 177.584 -0.342 0.000 1.181 15 A CA 1.989 53.446 52.037 -0.966 0.000 0.627 15 A CB -0.683 17.289 19.000 -1.713 0.000 0.818 15 A HN 0.369 nan 8.150 nan 0.000 0.445 16 A N -0.633 122.007 122.820 -0.299 0.000 1.930 16 A HA 0.104 4.423 4.320 -0.002 0.000 0.215 16 A C 2.164 179.694 177.584 -0.091 0.000 1.176 16 A CA 1.193 53.150 52.037 -0.134 0.000 0.632 16 A CB -0.558 18.366 19.000 -0.127 0.000 0.819 16 A HN 0.545 nan 8.150 nan 0.000 0.445 17 L N -0.246 120.892 121.223 -0.141 0.000 1.944 17 L HA -0.209 4.130 4.340 -0.002 0.000 0.218 17 L C 2.549 179.359 176.870 -0.100 0.000 1.075 17 L CA 1.774 56.542 54.840 -0.119 0.000 0.767 17 L CB -0.361 41.594 42.059 -0.173 0.000 0.890 17 L HN 0.415 nan 8.230 nan 0.000 0.434 18 L N -0.443 120.713 121.223 -0.111 0.000 1.990 18 L HA -0.281 4.058 4.340 -0.002 0.000 0.213 18 L C 2.883 179.750 176.870 -0.004 0.000 1.072 18 L CA 1.418 56.207 54.840 -0.085 0.000 0.755 18 L CB -1.010 41.065 42.059 0.026 0.000 0.889 18 L HN 0.485 nan 8.230 nan 0.000 0.432 19 A N 0.393 123.277 122.820 0.106 0.000 1.984 19 A HA -0.377 3.942 4.320 -0.002 0.000 0.224 19 A C 2.256 179.862 177.584 0.037 0.000 1.256 19 A CA 2.310 54.409 52.037 0.103 0.000 0.679 19 A CB -0.978 18.102 19.000 0.133 0.000 0.829 19 A HN 0.516 nan 8.150 nan 0.000 0.483 20 A N -1.424 121.402 122.820 0.010 0.000 2.277 20 A HA -0.009 4.310 4.320 -0.002 0.000 0.208 20 A C 1.749 179.331 177.584 -0.004 0.000 1.202 20 A CA 1.219 53.259 52.037 0.004 0.000 0.762 20 A CB -0.537 18.462 19.000 -0.001 0.000 0.770 20 A HN 0.506 nan 8.150 nan 0.000 0.487 21 R N 0.018 120.508 120.500 -0.016 0.000 2.721 21 R HA 0.341 4.680 4.340 -0.002 0.000 0.296 21 R C 0.477 176.775 176.300 -0.003 0.000 1.174 21 R CA 0.591 56.678 56.100 -0.022 0.000 1.129 21 R CB -0.566 29.698 30.300 -0.059 0.000 1.316 21 R HN 0.624 nan 8.270 nan 0.000 0.571 22 G N 2.005 110.813 108.800 0.013 0.000 2.815 22 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.234 22 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.234 22 G C -1.539 173.381 174.900 0.034 0.000 0.971 22 G CA -0.508 44.609 45.100 0.027 0.000 1.124 22 G HN 0.260 nan 8.290 nan 0.000 0.435 23 P HA -0.030 nan 4.420 nan 0.000 0.231 23 P C 1.185 178.537 177.300 0.087 0.000 1.158 23 P CA 0.911 64.054 63.100 0.071 0.000 0.763 23 P CB 0.474 32.236 31.700 0.103 0.000 0.805 24 E N 0.900 121.156 120.200 0.093 0.000 2.268 24 E HA -0.108 4.241 4.350 -0.002 0.000 0.195 24 E C 0.841 177.513 176.600 0.120 0.000 0.995 24 E CA 0.387 56.869 56.400 0.136 0.000 0.836 24 E CB -0.498 29.275 29.700 0.122 0.000 0.763 24 E HN 0.354 nan 8.360 nan 0.000 0.491 25 E N -0.109 120.103 120.200 0.021 0.000 2.390 25 E HA 0.064 4.413 4.350 -0.002 0.000 0.261 25 E C -0.580 175.854 176.600 -0.276 0.000 1.076 25 E CA -0.457 55.893 56.400 -0.082 0.000 0.905 25 E CB 0.506 30.163 29.700 -0.073 0.000 0.984 25 E HN 0.131 nan 8.360 nan 0.000 0.427 26 L N 5.147 126.010 121.223 -0.600 0.000 2.361 26 L HA 0.266 4.605 4.340 -0.002 0.000 0.278 26 L C -1.304 175.343 176.870 -0.373 0.000 1.113 26 L CA 0.267 54.695 54.840 -0.686 0.000 0.849 26 L CB 0.273 41.671 42.059 -1.102 0.000 1.155 26 L HN 0.398 nan 8.230 nan 0.000 0.452 27 L N 5.307 126.286 121.223 -0.407 0.000 2.334 27 L HA 0.605 4.944 4.340 -0.002 0.000 0.276 27 L C -0.857 175.989 176.870 -0.039 0.000 1.014 27 L CA -0.571 54.112 54.840 -0.261 0.000 0.815 27 L CB 1.824 43.657 42.059 -0.376 0.000 1.268 27 L HN 0.642 nan 8.230 nan 0.000 0.428 28 c N 2.848 121.530 118.600 0.135 0.000 2.547 28 c HA 0.790 5.359 4.570 -0.002 0.000 0.313 28 c C -0.481 173.789 174.090 0.300 0.000 1.191 28 c CA -0.944 55.484 56.329 0.165 0.000 1.474 28 c CB 0.915 43.493 42.510 0.113 0.000 2.081 28 c HN 0.683 nan 8.230 nan 0.000 0.476 29 F N -0.027 120.069 119.950 0.243 0.000 2.685 29 F HA 0.842 5.368 4.527 -0.002 0.000 0.315 29 F C -0.482 175.400 175.800 0.136 0.000 1.126 29 F CA -0.682 57.446 58.000 0.214 0.000 0.950 29 F CB 1.503 40.654 39.000 0.251 0.000 1.360 29 F HN 0.432 nan 8.300 nan 0.000 0.469 30 T N -0.427 114.344 114.554 0.362 0.000 2.824 30 T HA 0.364 4.713 4.350 -0.002 0.000 0.282 30 T C -0.075 174.773 174.700 0.245 0.000 0.993 30 T CA -0.399 61.819 62.100 0.198 0.000 0.967 30 T CB 1.544 70.455 68.868 0.072 0.000 0.960 30 T HN 0.850 nan 8.240 nan 0.000 0.441 31 E N 3.058 123.382 120.200 0.207 0.000 2.190 31 E HA 0.103 4.452 4.350 -0.002 0.000 0.191 31 E C 0.713 177.338 176.600 0.042 0.000 0.978 31 E CA 0.292 56.784 56.400 0.153 0.000 0.839 31 E CB 0.368 30.166 29.700 0.164 0.000 0.787 31 E HN 0.392 nan 8.360 nan 0.000 0.473 32 R N 0.072 120.579 120.500 0.012 0.000 2.635 32 R HA 0.289 4.628 4.340 -0.002 0.000 0.393 32 R C -0.634 175.630 176.300 -0.060 0.000 1.070 32 R CA -0.056 56.027 56.100 -0.029 0.000 1.118 32 R CB -0.046 30.248 30.300 -0.010 0.000 1.341 32 R HN 0.014 nan 8.270 nan 0.000 0.628 33 L N 0.429 121.597 121.223 -0.092 0.000 3.737 33 L HA -0.408 3.931 4.340 -0.002 0.000 0.418 33 L C 0.699 177.535 176.870 -0.057 0.000 1.216 33 L CA 1.537 56.305 54.840 -0.120 0.000 0.915 33 L CB -1.506 40.421 42.059 -0.221 0.000 1.834 33 L HN 0.568 nan 8.230 nan 0.000 0.943 34 E N -2.217 117.963 120.200 -0.033 0.000 3.875 34 E HA 0.127 4.476 4.350 -0.002 0.000 0.239 34 E C -0.362 176.227 176.600 -0.018 0.000 1.293 34 E CA -0.548 55.840 56.400 -0.021 0.000 1.646 34 E CB 0.106 29.799 29.700 -0.012 0.000 1.954 34 E HN 0.177 nan 8.360 nan 0.000 0.686 35 D N 2.028 122.419 120.400 -0.015 0.000 2.348 35 D HA 0.307 4.946 4.640 -0.002 0.000 0.253 35 D C -0.791 175.487 176.300 -0.037 0.000 1.161 35 D CA -0.258 53.725 54.000 -0.028 0.000 0.876 35 D CB 1.400 42.185 40.800 -0.026 0.000 1.160 35 D HN 0.060 nan 8.370 nan 0.000 0.459 36 L N 2.979 124.168 121.223 -0.057 0.000 2.371 36 L HA 0.429 4.768 4.340 -0.002 0.000 0.272 36 L C -0.779 176.011 176.870 -0.134 0.000 1.124 36 L CA -0.370 54.426 54.840 -0.074 0.000 0.816 36 L CB 1.446 43.474 42.059 -0.051 0.000 1.129 36 L HN 0.240 nan 8.230 nan 0.000 0.448 37 V N 5.354 125.125 119.914 -0.239 0.000 2.482 37 V HA 0.476 4.595 4.120 -0.002 0.000 0.295 37 V C -0.945 175.077 176.094 -0.120 0.000 1.026 37 V CA -0.413 61.749 62.300 -0.230 0.000 0.856 37 V CB 1.256 32.882 31.823 -0.328 0.000 1.001 37 V HN 0.913 nan 8.190 nan 0.000 0.424 38 c N 7.847 126.494 118.600 0.077 0.000 2.376 38 c HA 0.938 5.507 4.570 -0.002 0.000 0.335 38 c C -0.315 174.055 174.090 0.467 0.000 1.229 38 c CA -0.689 55.794 56.329 0.258 0.000 1.867 38 c CB 0.291 43.010 42.510 0.348 0.000 2.319 38 c HN 0.977 nan 8.230 nan 0.000 0.515 39 F N 0.740 120.891 119.950 0.335 0.000 2.741 39 F HA 0.892 5.418 4.527 -0.002 0.000 0.313 39 F C -1.505 174.579 175.800 0.472 0.000 1.153 39 F CA -1.403 56.836 58.000 0.399 0.000 0.931 39 F CB 0.749 40.014 39.000 0.442 0.000 1.335 39 F HN 0.768 nan 8.300 nan 0.000 0.460 40 W N 0.902 122.307 121.300 0.175 0.000 3.248 40 W HA 0.729 5.388 4.660 -0.002 0.000 0.311 40 W C -2.065 174.625 176.519 0.286 0.000 1.258 40 W CA -0.981 56.373 57.345 0.014 0.000 1.191 40 W CB 1.062 30.506 29.460 -0.027 0.000 1.389 40 W HN 0.952 nan 8.180 nan 0.000 0.561 41 E N 1.365 121.762 120.200 0.327 0.000 2.250 41 E HA 0.591 4.940 4.350 -0.002 0.000 0.265 41 E C -0.815 175.997 176.600 0.354 0.000 1.033 41 E CA -0.581 55.967 56.400 0.247 0.000 0.888 41 E CB 1.673 31.506 29.700 0.223 0.000 1.151 41 E HN 0.520 nan 8.360 nan 0.000 0.412 42 E N 0.110 120.475 120.200 0.276 0.000 2.419 42 E HA 0.457 4.806 4.350 -0.002 0.000 0.285 42 E C -1.603 175.140 176.600 0.238 0.000 1.079 42 E CA -1.031 55.559 56.400 0.317 0.000 0.864 42 E CB 0.165 30.142 29.700 0.462 0.000 1.216 42 E HN 0.499 nan 8.360 nan 0.000 0.428 43 A N 1.474 124.416 122.820 0.203 0.000 2.561 43 A HA 0.461 4.780 4.320 -0.002 0.000 0.234 43 A C 0.598 178.284 177.584 0.170 0.000 1.055 43 A CA 0.506 52.636 52.037 0.155 0.000 0.756 43 A CB -0.065 19.015 19.000 0.134 0.000 0.986 43 A HN 0.904 nan 8.150 nan 0.000 0.505 44 A N 2.255 125.148 122.820 0.121 0.000 2.388 44 A HA 0.628 4.947 4.320 -0.002 0.000 0.257 44 A C 0.592 178.248 177.584 0.120 0.000 1.095 44 A CA 0.251 52.356 52.037 0.113 0.000 0.791 44 A CB 0.361 19.398 19.000 0.062 0.000 1.029 44 A HN 1.132 nan 8.150 nan 0.000 0.489 45 S N -1.001 114.781 115.700 0.137 0.000 2.656 45 S HA 0.596 5.065 4.470 -0.002 0.000 0.273 45 S C 1.130 175.793 174.600 0.104 0.000 1.168 45 S CA 0.050 58.318 58.200 0.113 0.000 0.817 45 S CB 1.443 64.714 63.200 0.117 0.000 1.146 45 S HN 1.400 nan 8.310 nan 0.000 0.475 46 A N 0.999 123.866 122.820 0.080 0.000 1.877 46 A HA 0.102 4.422 4.320 -0.002 0.000 0.216 46 A C 2.006 179.637 177.584 0.079 0.000 1.186 46 A CA 2.322 54.400 52.037 0.068 0.000 0.620 46 A CB -1.530 17.501 19.000 0.051 0.000 0.822 46 A HN 0.940 nan 8.150 nan 0.000 0.443 47 G N 0.081 108.931 108.800 0.082 0.000 2.511 47 G HA2 0.003 3.962 3.960 -0.002 0.000 0.216 47 G HA3 0.003 3.962 3.960 -0.002 0.000 0.216 47 G C 1.013 175.984 174.900 0.118 0.000 1.218 47 G CA 1.528 46.676 45.100 0.080 0.000 0.788 47 G HN 1.359 nan 8.290 nan 0.000 0.560 48 V N -0.205 119.815 119.914 0.177 0.000 2.832 48 V HA 0.449 4.568 4.120 -0.002 0.000 0.299 48 V C 0.422 176.691 176.094 0.290 0.000 1.201 48 V CA 0.057 62.533 62.300 0.294 0.000 1.325 48 V CB 0.102 32.201 31.823 0.460 0.000 0.871 48 V HN 1.114 nan 8.190 nan 0.000 0.509 49 G N 4.262 113.275 108.800 0.356 0.000 2.547 49 G HA2 0.644 4.603 3.960 -0.002 0.000 0.291 49 G HA3 0.644 4.603 3.960 -0.002 0.000 0.291 49 G C -3.498 171.632 174.900 0.384 0.000 1.471 49 G CA -0.762 44.521 45.100 0.306 0.000 0.798 49 G HN 0.690 nan 8.290 nan 0.000 0.504 50 P HA 0.398 nan 4.420 nan 0.000 0.275 50 P C 1.268 178.669 177.300 0.168 0.000 1.266 50 P CA 1.384 64.646 63.100 0.270 0.000 0.793 50 P CB 0.879 32.675 31.700 0.161 0.000 1.074 51 G N -0.096 108.790 108.800 0.143 0.000 2.530 51 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.247 51 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.247 51 G C 1.538 176.495 174.900 0.096 0.000 1.067 51 G CA 1.016 46.182 45.100 0.109 0.000 0.650 51 G HN 0.560 nan 8.290 nan 0.000 0.531 52 N N -0.019 118.745 118.700 0.107 0.000 2.060 52 N HA -0.060 4.679 4.740 -0.002 0.000 0.195 52 N C 0.838 176.326 175.510 -0.036 0.000 1.028 52 N CA 1.528 54.605 53.050 0.044 0.000 0.861 52 N CB -0.219 38.328 38.487 0.101 0.000 1.029 52 N HN 0.655 nan 8.380 nan 0.000 0.428 53 Y N -1.303 118.988 120.300 -0.015 0.000 2.488 53 Y HA 0.401 4.950 4.550 -0.002 0.000 0.325 53 Y C 0.370 176.324 175.900 0.090 0.000 1.204 53 Y CA -0.889 57.226 58.100 0.025 0.000 1.229 53 Y CB 1.669 40.183 38.460 0.090 0.000 1.274 53 Y HN -0.133 nan 8.280 nan 0.000 0.493 54 S N 1.948 117.800 115.700 0.254 0.000 2.557 54 S HA 0.563 5.032 4.470 -0.002 0.000 0.291 54 S C -1.691 173.071 174.600 0.270 0.000 1.116 54 S CA -0.583 57.754 58.200 0.229 0.000 0.992 54 S CB 0.731 64.005 63.200 0.123 0.000 1.028 54 S HN 0.489 nan 8.310 nan 0.000 0.484 55 F N 3.598 123.655 119.950 0.177 0.000 2.403 55 F HA 0.670 5.196 4.527 -0.002 0.000 0.355 55 F C -0.294 175.660 175.800 0.257 0.000 1.119 55 F CA -0.141 57.985 58.000 0.211 0.000 1.007 55 F CB 1.621 40.749 39.000 0.215 0.000 1.194 55 F HN 0.693 nan 8.300 nan 0.000 0.443 56 S N 5.480 121.364 115.700 0.307 0.000 2.568 56 S HA 0.731 5.200 4.470 -0.002 0.000 0.302 56 S C -1.530 173.418 174.600 0.579 0.000 1.082 56 S CA -0.593 57.902 58.200 0.493 0.000 1.009 56 S CB 1.700 65.153 63.200 0.423 0.000 1.069 56 S HN 0.583 nan 8.310 nan 0.000 0.500 57 Y N -0.505 119.985 120.300 0.316 0.000 2.544 57 Y HA 0.691 5.240 4.550 -0.002 0.000 0.342 57 Y C -1.081 174.581 175.900 -0.397 0.000 1.062 57 Y CA -1.056 57.033 58.100 -0.018 0.000 1.023 57 Y CB 1.214 39.741 38.460 0.111 0.000 1.308 57 Y HN 0.627 nan 8.280 nan 0.000 0.457 58 Q N 3.579 122.880 119.800 -0.831 0.000 2.309 58 Q HA 0.460 4.799 4.340 -0.002 0.000 0.270 58 Q C -1.024 174.706 176.000 -0.450 0.000 1.023 58 Q CA -0.662 54.553 55.803 -0.980 0.000 0.758 58 Q CB 1.583 29.288 28.738 -1.723 0.000 1.247 58 Q HN 1.094 nan 8.270 nan 0.000 0.455 59 L N 3.144 124.203 121.223 -0.273 0.000 2.693 59 L HA 0.178 4.517 4.340 -0.002 0.000 0.242 59 L C 0.007 176.807 176.870 -0.117 0.000 1.157 59 L CA 0.476 55.252 54.840 -0.107 0.000 0.929 59 L CB -0.396 41.648 42.059 -0.024 0.000 1.103 59 L HN 0.812 nan 8.230 nan 0.000 0.430 60 E N 1.289 121.378 120.200 -0.184 0.000 7.527 60 E HA -0.193 4.156 4.350 -0.002 0.000 0.353 60 E C -0.948 175.608 176.600 -0.074 0.000 0.656 60 E CA -0.089 56.238 56.400 -0.122 0.000 1.244 60 E CB -0.092 29.566 29.700 -0.069 0.000 0.931 60 E HN 0.327 nan 8.360 nan 0.000 0.262 61 D N 1.770 122.140 120.400 -0.050 0.000 2.828 61 D HA -0.176 4.463 4.640 -0.002 0.000 0.241 61 D C -0.317 175.971 176.300 -0.020 0.000 1.142 61 D CA 2.143 56.135 54.000 -0.014 0.000 0.755 61 D CB -0.478 40.320 40.800 -0.003 0.000 1.014 61 D HN 0.503 nan 8.370 nan 0.000 0.420 62 E N -0.872 119.312 120.200 -0.027 0.000 2.449 62 E HA 0.521 4.870 4.350 -0.002 0.000 0.278 62 E C -2.409 174.211 176.600 0.033 0.000 1.059 62 E CA -1.090 55.294 56.400 -0.026 0.000 0.854 62 E CB 1.702 31.349 29.700 -0.088 0.000 1.465 62 E HN -0.067 nan 8.360 nan 0.000 0.462 63 P HA 0.213 nan 4.420 nan 0.000 0.279 63 P C -0.716 176.649 177.300 0.107 0.000 1.252 63 P CA -0.364 62.812 63.100 0.128 0.000 0.811 63 P CB 0.539 32.282 31.700 0.071 0.000 1.035 64 W N 1.083 122.322 121.300 -0.101 0.000 1.644 64 W HA 0.447 5.106 4.660 -0.002 0.000 0.429 64 W C 0.865 177.241 176.519 -0.238 0.000 1.980 64 W CA 0.443 57.692 57.345 -0.159 0.000 2.191 64 W CB -0.153 29.246 29.460 -0.101 0.000 1.542 64 W HN 0.299 nan 8.180 nan 0.000 0.799 65 K N -0.242 120.108 120.400 -0.083 0.000 2.568 65 K HA 0.346 4.665 4.320 -0.002 0.000 0.273 65 K C -1.433 175.223 176.600 0.094 0.000 0.951 65 K CA -0.698 55.494 56.287 -0.158 0.000 0.854 65 K CB 1.205 33.382 32.500 -0.539 0.000 1.424 65 K HN 0.207 nan 8.250 nan 0.000 0.427 66 L N 1.920 123.256 121.223 0.189 0.000 2.379 66 L HA 0.493 4.832 4.340 -0.002 0.000 0.269 66 L C -0.213 176.874 176.870 0.362 0.000 1.084 66 L CA -0.814 54.199 54.840 0.288 0.000 0.802 66 L CB 1.542 43.709 42.059 0.180 0.000 1.175 66 L HN 0.699 nan 8.230 nan 0.000 0.448 67 c N 3.039 121.830 118.600 0.320 0.000 2.456 67 c HA 0.423 4.992 4.570 -0.002 0.000 0.325 67 c C 0.407 174.460 174.090 -0.061 0.000 1.217 67 c CA -0.848 55.535 56.329 0.088 0.000 1.687 67 c CB 1.381 43.790 42.510 -0.169 0.000 2.270 67 c HN 0.785 nan 8.230 nan 0.000 0.499 68 R N 3.940 124.343 120.500 -0.161 0.000 2.370 68 R HA 0.275 4.614 4.340 -0.002 0.000 0.309 68 R C -0.511 175.419 176.300 -0.616 0.000 1.059 68 R CA -0.040 55.908 56.100 -0.254 0.000 0.981 68 R CB 0.400 30.613 30.300 -0.146 0.000 0.972 68 R HN 0.612 nan 8.270 nan 0.000 0.437 69 L N 5.722 126.691 121.223 -0.424 0.000 2.264 69 L HA 0.292 4.631 4.340 -0.002 0.000 0.289 69 L C -0.249 176.311 176.870 -0.517 0.000 1.044 69 L CA -0.322 54.243 54.840 -0.459 0.000 0.807 69 L CB 0.827 42.846 42.059 -0.067 0.000 1.192 69 L HN 0.653 nan 8.230 nan 0.000 0.425 70 H N 3.868 122.514 119.070 -0.706 0.000 2.651 70 H HA 0.456 5.011 4.556 -0.002 0.000 0.353 70 H C -0.614 174.303 175.328 -0.685 0.000 1.178 70 H CA -0.588 54.979 56.048 -0.801 0.000 1.224 70 H CB 1.985 30.910 29.762 -1.396 0.000 1.702 70 H HN 0.416 nan 8.280 nan 0.000 0.550 71 Q N 1.178 120.793 119.800 -0.309 0.000 2.526 71 Q HA 0.536 4.875 4.340 -0.002 0.000 0.238 71 Q C -1.959 173.921 176.000 -0.201 0.000 0.866 71 Q CA -0.760 54.812 55.803 -0.385 0.000 0.801 71 Q CB 1.460 29.904 28.738 -0.490 0.000 1.380 71 Q HN 0.760 nan 8.270 nan 0.000 0.446 72 A N 5.331 128.116 122.820 -0.059 0.000 2.337 72 A HA 0.850 5.169 4.320 -0.002 0.000 0.329 72 A C -2.516 175.037 177.584 -0.052 0.000 1.146 72 A CA -1.510 50.529 52.037 0.004 0.000 0.800 72 A CB 0.916 19.998 19.000 0.136 0.000 1.220 72 A HN 0.594 nan 8.150 nan 0.000 0.472 73 P HA 0.210 nan 4.420 nan 0.000 0.271 73 P C 0.140 177.434 177.300 -0.010 0.000 1.218 73 P CA 0.257 63.333 63.100 -0.040 0.000 0.780 73 P CB 0.735 32.419 31.700 -0.026 0.000 0.901 74 T N -1.999 112.552 114.554 -0.006 0.000 2.944 74 T HA 0.535 4.884 4.350 -0.002 0.000 0.284 74 T C 1.388 176.089 174.700 0.002 0.000 1.010 74 T CA -0.189 61.912 62.100 0.003 0.000 1.025 74 T CB 1.093 69.969 68.868 0.014 0.000 1.079 74 T HN 0.324 nan 8.240 nan 0.000 0.516 75 A N 1.007 123.826 122.820 -0.002 0.000 1.902 75 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 75 A C 2.406 179.994 177.584 0.006 0.000 1.181 75 A CA 1.564 53.600 52.037 -0.001 0.000 0.623 75 A CB -0.936 18.061 19.000 -0.006 0.000 0.818 75 A HN 0.937 nan 8.150 nan 0.000 0.443 76 R N -0.919 119.587 120.500 0.010 0.000 2.211 76 R HA -0.111 4.228 4.340 -0.002 0.000 0.240 76 R C 1.270 177.583 176.300 0.021 0.000 1.144 76 R CA 1.144 57.255 56.100 0.018 0.000 0.992 76 R CB -0.395 29.920 30.300 0.026 0.000 0.869 76 R HN 0.895 nan 8.270 nan 0.000 0.462 77 G N -2.101 106.710 108.800 0.019 0.000 2.134 77 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.209 77 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.209 77 G C 0.014 174.931 174.900 0.029 0.000 0.993 77 G CA 0.174 45.287 45.100 0.021 0.000 0.669 77 G HN 0.625 nan 8.290 nan 0.000 0.519 78 A N -1.413 121.427 122.820 0.033 0.000 2.951 78 A HA 0.984 5.303 4.320 -0.002 0.000 0.239 78 A C 0.229 177.820 177.584 0.011 0.000 1.623 78 A CA 0.037 52.101 52.037 0.045 0.000 0.868 78 A CB 1.542 20.583 19.000 0.069 0.000 1.712 78 A HN 1.664 nan 8.150 nan 0.000 0.558 79 V N -0.366 119.543 119.914 -0.007 0.000 2.969 79 V HA 0.605 4.724 4.120 -0.002 0.000 0.304 79 V C -1.319 174.657 176.094 -0.197 0.000 1.192 79 V CA -0.738 61.485 62.300 -0.128 0.000 0.962 79 V CB 2.069 33.766 31.823 -0.210 0.000 1.045 79 V HN 1.121 nan 8.190 nan 0.000 0.428 80 R N 4.243 124.602 120.500 -0.234 0.000 2.562 80 R HA 0.697 5.036 4.340 -0.002 0.000 0.298 80 R C -1.863 174.189 176.300 -0.414 0.000 0.961 80 R CA -0.539 55.455 56.100 -0.176 0.000 0.881 80 R CB 1.604 32.015 30.300 0.185 0.000 1.159 80 R HN 0.419 nan 8.270 nan 0.000 0.450 81 F N 3.646 123.307 119.950 -0.481 0.000 2.415 81 F HA 0.496 5.022 4.527 -0.002 0.000 0.348 81 F C 0.041 175.615 175.800 -0.377 0.000 1.119 81 F CA -0.337 57.266 58.000 -0.661 0.000 1.069 81 F CB 1.155 39.360 39.000 -1.325 0.000 1.124 81 F HN 0.522 nan 8.300 nan 0.000 0.472 82 W N 2.992 124.218 121.300 -0.122 0.000 2.975 82 W HA 0.724 5.383 4.660 -0.001 0.000 0.342 82 W C -1.847 174.523 176.519 -0.247 0.000 1.168 82 W CA -1.882 55.425 57.345 -0.063 0.000 1.141 82 W CB 1.210 30.593 29.460 -0.128 0.000 1.445 82 W HN 0.769 nan 8.180 nan 0.000 0.560 83 c N 1.481 120.134 118.600 0.087 0.000 3.006 83 c HA 0.721 5.290 4.570 -0.002 0.000 0.359 83 c C -0.802 173.209 174.090 -0.132 0.000 1.103 83 c CA -0.103 56.035 56.329 -0.318 0.000 1.286 83 c CB 1.325 43.345 42.510 -0.816 0.000 1.694 83 c HN 0.701 nan 8.230 nan 0.000 0.511 84 S N 3.516 119.156 115.700 -0.099 0.000 2.621 84 S HA 0.870 5.339 4.470 -0.002 0.000 0.302 84 S C -0.740 173.746 174.600 -0.190 0.000 1.093 84 S CA -0.615 57.535 58.200 -0.082 0.000 1.017 84 S CB 1.398 64.626 63.200 0.046 0.000 1.077 84 S HN 0.803 nan 8.310 nan 0.000 0.517 85 L N 1.462 122.577 121.223 -0.181 0.000 2.301 85 L HA 0.570 4.909 4.340 -0.002 0.000 0.264 85 L C -2.397 174.428 176.870 -0.075 0.000 1.016 85 L CA -2.758 51.949 54.840 -0.221 0.000 0.821 85 L CB 0.999 42.848 42.059 -0.350 0.000 1.346 85 L HN 0.356 nan 8.230 nan 0.000 0.429 86 P HA -0.083 nan 4.420 nan 0.000 0.268 86 P C -0.050 177.261 177.300 0.018 0.000 1.171 86 P CA 0.499 63.623 63.100 0.040 0.000 0.761 86 P CB 0.451 32.214 31.700 0.105 0.000 0.786 87 T N -0.193 114.374 114.554 0.020 0.000 2.969 87 T HA 0.169 4.518 4.350 -0.002 0.000 0.258 87 T C 1.559 176.271 174.700 0.020 0.000 0.962 87 T CA 0.581 62.689 62.100 0.013 0.000 0.903 87 T CB 0.112 68.985 68.868 0.007 0.000 1.177 87 T HN 0.397 nan 8.240 nan 0.000 0.511 88 A N 1.178 124.015 122.820 0.028 0.000 2.131 88 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 88 A C 1.550 179.151 177.584 0.030 0.000 1.158 88 A CA 1.648 53.702 52.037 0.029 0.000 0.665 88 A CB -0.195 18.824 19.000 0.032 0.000 0.795 88 A HN 0.362 nan 8.150 nan 0.000 0.460 89 D N -2.666 117.754 120.400 0.033 0.000 2.530 89 D HA 0.051 4.690 4.640 -0.002 0.000 0.253 89 D C 0.313 176.628 176.300 0.026 0.000 1.338 89 D CA 0.654 54.673 54.000 0.031 0.000 0.806 89 D CB 0.245 41.065 40.800 0.034 0.000 1.160 89 D HN 0.239 nan 8.370 nan 0.000 0.514 90 T N -0.155 114.410 114.554 0.019 0.000 4.508 90 T HA 0.166 4.515 4.350 -0.002 0.000 0.232 90 T C 0.460 175.151 174.700 -0.016 0.000 1.027 90 T CA -0.562 61.537 62.100 -0.002 0.000 0.999 90 T CB -0.661 68.201 68.868 -0.011 0.000 1.402 90 T HN 0.031 nan 8.240 nan 0.000 1.003 91 S N 1.661 117.360 115.700 -0.002 0.000 2.423 91 S HA 0.370 4.839 4.470 -0.002 0.000 0.302 91 S C 0.730 175.301 174.600 -0.049 0.000 1.143 91 S CA -0.837 57.365 58.200 0.003 0.000 1.080 91 S CB -0.016 63.211 63.200 0.044 0.000 1.081 91 S HN 0.757 nan 8.310 nan 0.000 0.522 92 S N 2.700 118.275 115.700 -0.209 0.000 2.641 92 S HA 0.428 4.897 4.470 -0.002 0.000 0.251 92 S C 0.537 174.899 174.600 -0.396 0.000 1.332 92 S CA -0.040 57.892 58.200 -0.447 0.000 0.968 92 S CB -0.787 61.950 63.200 -0.771 0.000 0.987 92 S HN 1.157 nan 8.310 nan 0.000 0.587 93 F N -3.329 116.642 119.950 0.035 0.000 2.524 93 F HA -0.235 4.291 4.527 -0.002 0.000 0.668 93 F C 0.672 176.510 175.800 0.064 0.000 0.491 93 F CA 0.497 58.504 58.000 0.013 0.000 0.907 93 F CB -2.589 36.382 39.000 -0.048 0.000 1.737 93 F HN 0.459 nan 8.300 nan 0.000 0.263 94 V N 3.327 123.359 119.914 0.196 0.000 2.617 94 V HA 0.155 4.274 4.120 -0.002 0.000 0.304 94 V C -1.556 174.590 176.094 0.087 0.000 1.040 94 V CA -0.895 61.475 62.300 0.118 0.000 1.149 94 V CB -0.139 31.721 31.823 0.062 0.000 0.914 94 V HN -0.071 nan 8.190 nan 0.000 0.487 95 P HA 0.513 nan 4.420 nan 0.000 0.274 95 P C -0.718 176.517 177.300 -0.109 0.000 1.256 95 P CA -0.503 62.533 63.100 -0.106 0.000 0.795 95 P CB 0.715 32.305 31.700 -0.182 0.000 1.038 96 L N -0.716 120.414 121.223 -0.156 0.000 2.422 96 L HA 0.589 4.928 4.340 -0.002 0.000 0.264 96 L C -0.914 175.883 176.870 -0.123 0.000 0.984 96 L CA -0.708 54.068 54.840 -0.107 0.000 0.819 96 L CB 2.416 44.452 42.059 -0.039 0.000 1.330 96 L HN 0.236 nan 8.230 nan 0.000 0.410 97 E N 3.462 123.575 120.200 -0.146 0.000 2.183 97 E HA 0.607 4.956 4.350 -0.002 0.000 0.271 97 E C -1.684 174.900 176.600 -0.026 0.000 0.919 97 E CA -0.673 55.663 56.400 -0.107 0.000 0.781 97 E CB 1.671 31.284 29.700 -0.145 0.000 1.140 97 E HN 0.641 nan 8.360 nan 0.000 0.402 98 L N 3.947 125.203 121.223 0.055 0.000 2.346 98 L HA 0.618 4.957 4.340 -0.002 0.000 0.276 98 L C -0.139 176.815 176.870 0.139 0.000 1.006 98 L CA -0.785 54.069 54.840 0.024 0.000 0.817 98 L CB 1.835 43.820 42.059 -0.123 0.000 1.272 98 L HN 0.420 nan 8.230 nan 0.000 0.421 99 R N 2.148 122.699 120.500 0.085 0.000 2.502 99 R HA 0.626 4.965 4.340 -0.002 0.000 0.298 99 R C -1.686 174.546 176.300 -0.113 0.000 1.018 99 R CA -0.483 55.660 56.100 0.072 0.000 0.899 99 R CB 2.349 32.734 30.300 0.141 0.000 1.181 99 R HN 0.355 nan 8.270 nan 0.000 0.444 100 V N 3.417 123.254 119.914 -0.129 0.000 2.407 100 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 100 V C -0.101 175.936 176.094 -0.096 0.000 1.018 100 V CA -0.675 61.552 62.300 -0.123 0.000 0.842 100 V CB 1.885 33.597 31.823 -0.185 0.000 0.996 100 V HN 0.831 nan 8.190 nan 0.000 0.426 101 T N 2.361 116.889 114.554 -0.044 0.000 2.867 101 T HA 0.818 5.167 4.350 -0.002 0.000 0.282 101 T C 0.138 174.793 174.700 -0.074 0.000 1.000 101 T CA -0.482 61.570 62.100 -0.081 0.000 1.042 101 T CB 1.914 70.731 68.868 -0.085 0.000 0.973 101 T HN 0.853 nan 8.240 nan 0.000 0.465 102 A N 2.044 124.753 122.820 -0.184 0.000 2.371 102 A HA 0.703 5.022 4.320 -0.002 0.000 0.257 102 A C 0.872 178.244 177.584 -0.353 0.000 1.089 102 A CA -0.597 51.167 52.037 -0.454 0.000 0.794 102 A CB -0.402 18.332 19.000 -0.444 0.000 1.029 102 A HN 1.415 nan 8.150 nan 0.000 0.488 103 A N 1.460 124.023 122.820 -0.427 0.000 2.567 103 A HA 0.444 4.763 4.320 -0.002 0.000 0.240 103 A C 1.264 178.731 177.584 -0.195 0.000 1.053 103 A CA 1.104 52.999 52.037 -0.236 0.000 0.755 103 A CB -0.598 18.278 19.000 -0.206 0.000 0.978 103 A HN 2.640 nan 8.150 nan 0.000 0.507 104 S N 0.666 116.286 115.700 -0.134 0.000 1.767 104 S HA -0.015 4.455 4.470 -0.002 0.000 0.249 104 S C 2.038 176.575 174.600 -0.106 0.000 1.175 104 S CA 1.017 59.151 58.200 -0.111 0.000 1.181 104 S CB -2.015 61.114 63.200 -0.118 0.000 1.453 104 S HN 2.921 nan 8.310 nan 0.000 0.574 105 G N 1.590 110.320 108.800 -0.116 0.000 2.189 105 G HA2 0.080 4.039 3.960 -0.002 0.000 0.267 105 G HA3 0.080 4.039 3.960 -0.002 0.000 0.267 105 G C 0.651 175.482 174.900 -0.115 0.000 0.975 105 G CA 0.884 45.921 45.100 -0.106 0.000 0.644 105 G HN 2.185 nan 8.290 nan 0.000 0.537 106 A N 1.494 124.240 122.820 -0.123 0.000 2.409 106 A HA 0.666 4.985 4.320 -0.002 0.000 0.267 106 A C -1.136 176.366 177.584 -0.137 0.000 1.127 106 A CA -0.592 51.373 52.037 -0.121 0.000 0.795 106 A CB 0.591 19.523 19.000 -0.114 0.000 1.061 106 A HN 0.278 nan 8.150 nan 0.000 0.502 107 P HA 0.366 nan 4.420 nan 0.000 0.279 107 P C -0.021 177.171 177.300 -0.181 0.000 1.252 107 P CA -0.399 62.613 63.100 -0.145 0.000 0.811 107 P CB 1.124 32.744 31.700 -0.134 0.000 1.035 108 R N -0.247 120.101 120.500 -0.253 0.000 2.676 108 R HA 0.220 4.559 4.340 -0.002 0.000 0.241 108 R C -0.662 175.253 176.300 -0.641 0.000 0.964 108 R CA -0.026 55.803 56.100 -0.453 0.000 1.054 108 R CB 0.362 30.313 30.300 -0.581 0.000 1.603 108 R HN 0.251 nan 8.270 nan 0.000 0.577 109 Y N 2.068 122.269 120.300 -0.166 0.000 2.349 109 Y HA 0.403 4.952 4.550 -0.002 0.000 0.324 109 Y C -1.178 174.687 175.900 -0.058 0.000 1.005 109 Y CA -1.365 56.641 58.100 -0.156 0.000 1.240 109 Y CB 1.204 39.500 38.460 -0.274 0.000 1.117 109 Y HN 0.098 nan 8.280 nan 0.000 0.463 110 H N 4.505 123.595 119.070 0.032 0.000 2.792 110 H HA 0.623 5.178 4.556 -0.002 0.000 0.298 110 H C -1.067 174.279 175.328 0.029 0.000 1.042 110 H CA -0.644 55.414 56.048 0.018 0.000 1.300 110 H CB 0.782 30.545 29.762 0.003 0.000 1.431 110 H HN 0.777 nan 8.280 nan 0.000 0.496 111 R N 4.119 124.538 120.500 -0.134 0.000 2.744 111 R HA 0.460 4.799 4.340 -0.002 0.000 0.279 111 R C -1.636 174.569 176.300 -0.159 0.000 0.977 111 R CA -0.839 55.165 56.100 -0.161 0.000 0.906 111 R CB 2.398 32.650 30.300 -0.079 0.000 1.197 111 R HN 0.313 nan 8.270 nan 0.000 0.463 112 V N 5.348 125.165 119.914 -0.161 0.000 2.435 112 V HA 0.509 4.628 4.120 -0.002 0.000 0.290 112 V C -0.205 175.785 176.094 -0.173 0.000 1.030 112 V CA -0.537 61.663 62.300 -0.168 0.000 0.881 112 V CB 1.511 33.228 31.823 -0.176 0.000 0.983 112 V HN 0.687 nan 8.190 nan 0.000 0.445 113 I N 2.020 122.466 120.570 -0.207 0.000 2.730 113 I HA 0.673 4.842 4.170 -0.002 0.000 0.298 113 I C -1.131 174.829 176.117 -0.261 0.000 1.089 113 I CA -0.564 60.644 61.300 -0.154 0.000 1.041 113 I CB 2.415 40.402 38.000 -0.022 0.000 1.235 113 I HN 0.643 nan 8.210 nan 0.000 0.423 114 H N 5.820 124.900 119.070 0.018 0.000 2.581 114 H HA 0.458 5.013 4.556 -0.002 0.000 0.308 114 H C 0.544 175.876 175.328 0.006 0.000 1.040 114 H CA -0.633 55.422 56.048 0.011 0.000 1.231 114 H CB 1.259 31.033 29.762 0.020 0.000 1.396 114 H HN 0.602 nan 8.280 nan 0.000 0.467 115 I N 1.500 122.115 120.570 0.074 0.000 2.118 115 I HA -0.367 3.802 4.170 -0.002 0.000 0.241 115 I C 2.461 178.603 176.117 0.042 0.000 1.070 115 I CA 1.502 62.824 61.300 0.037 0.000 1.327 115 I CB -0.575 37.416 38.000 -0.015 0.000 1.034 115 I HN 0.687 nan 8.210 nan 0.000 0.405 116 N N 1.976 120.666 118.700 -0.016 0.000 2.271 116 N HA -0.335 4.404 4.740 -0.002 0.000 0.192 116 N C 1.019 176.607 175.510 0.129 0.000 0.906 116 N CA 2.557 55.593 53.050 -0.023 0.000 0.920 116 N CB -0.442 38.032 38.487 -0.022 0.000 1.064 116 N HN 0.728 nan 8.380 nan 0.000 0.752 117 E N -1.081 119.165 120.200 0.077 0.000 3.167 117 E HA 0.279 4.628 4.350 -0.002 0.000 0.210 117 E C -0.471 176.085 176.600 -0.074 0.000 1.004 117 E CA -0.267 56.136 56.400 0.006 0.000 1.256 117 E CB 0.249 29.927 29.700 -0.037 0.000 1.193 117 E HN 0.284 nan 8.360 nan 0.000 0.448 118 V N -1.744 118.161 119.914 -0.015 0.000 2.724 118 V HA 0.355 4.474 4.120 -0.002 0.000 0.341 118 V C -0.084 176.060 176.094 0.084 0.000 1.254 118 V CA -0.757 61.552 62.300 0.016 0.000 1.261 118 V CB 0.366 32.325 31.823 0.226 0.000 1.445 118 V HN 0.086 nan 8.190 nan 0.000 0.652 119 V N 2.474 122.354 119.914 -0.056 0.000 2.498 119 V HA 0.549 4.668 4.120 -0.002 0.000 0.279 119 V C -0.186 175.901 176.094 -0.011 0.000 1.048 119 V CA -0.151 62.137 62.300 -0.019 0.000 0.967 119 V CB 1.649 33.402 31.823 -0.117 0.000 0.988 119 V HN 0.606 nan 8.190 nan 0.000 0.473 120 L N 6.356 127.619 121.223 0.067 0.000 2.406 120 L HA 0.572 4.911 4.340 -0.002 0.000 0.272 120 L C -0.538 176.310 176.870 -0.036 0.000 0.980 120 L CA 0.125 54.971 54.840 0.010 0.000 0.831 120 L CB 1.479 43.467 42.059 -0.118 0.000 1.253 120 L HN 0.496 nan 8.230 nan 0.000 0.406 121 L N 2.624 123.818 121.223 -0.048 0.000 2.431 121 L HA 0.465 4.804 4.340 -0.002 0.000 0.260 121 L C -0.028 176.812 176.870 -0.050 0.000 1.098 121 L CA -0.897 53.917 54.840 -0.044 0.000 0.800 121 L CB 0.812 42.842 42.059 -0.048 0.000 1.210 121 L HN 0.544 nan 8.230 nan 0.000 0.465 122 D N 0.020 120.403 120.400 -0.028 0.000 2.383 122 D HA 0.341 4.980 4.640 -0.002 0.000 0.248 122 D C -0.040 176.254 176.300 -0.012 0.000 1.170 122 D CA -0.162 53.821 54.000 -0.027 0.000 0.977 122 D CB 1.328 42.124 40.800 -0.007 0.000 1.120 122 D HN 0.562 nan 8.370 nan 0.000 0.481 123 A N 1.379 124.191 122.820 -0.013 0.000 2.425 123 A HA 0.370 4.689 4.320 -0.002 0.000 0.242 123 A C -2.152 175.461 177.584 0.048 0.000 1.077 123 A CA -0.750 51.285 52.037 -0.003 0.000 0.781 123 A CB -0.354 18.648 19.000 0.004 0.000 1.020 123 A HN 0.303 nan 8.150 nan 0.000 0.494 124 P HA 0.296 nan 4.420 nan 0.000 0.271 124 P C -0.551 176.816 177.300 0.110 0.000 1.233 124 P CA -0.023 63.163 63.100 0.145 0.000 0.789 124 P CB 0.653 32.392 31.700 0.065 0.000 0.951 125 V N 0.320 120.325 119.914 0.151 0.000 3.049 125 V HA 0.704 4.823 4.120 -0.002 0.000 0.309 125 V C 0.127 176.300 176.094 0.131 0.000 1.148 125 V CA 0.211 62.578 62.300 0.112 0.000 0.990 125 V CB 1.518 33.390 31.823 0.082 0.000 1.039 125 V HN 0.799 nan 8.190 nan 0.000 0.430 126 G N 4.147 113.007 108.800 0.099 0.000 2.248 126 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.263 126 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.263 126 G C -0.465 174.499 174.900 0.108 0.000 1.082 126 G CA 0.306 45.456 45.100 0.084 0.000 0.863 126 G HN 1.095 nan 8.290 nan 0.000 0.495 127 L N 0.081 121.382 121.223 0.130 0.000 2.499 127 L HA 0.484 4.823 4.340 -0.002 0.000 0.273 127 L C 0.707 177.629 176.870 0.086 0.000 1.195 127 L CA 0.500 55.431 54.840 0.150 0.000 0.882 127 L CB 1.501 43.641 42.059 0.135 0.000 1.133 127 L HN 0.449 nan 8.230 nan 0.000 0.483 128 V N 5.780 125.732 119.914 0.062 0.000 2.409 128 V HA 0.829 4.948 4.120 -0.002 0.000 0.290 128 V C -0.123 175.951 176.094 -0.033 0.000 1.017 128 V CA -0.254 62.052 62.300 0.011 0.000 0.841 128 V CB 1.378 33.196 31.823 -0.008 0.000 1.003 128 V HN 0.899 nan 8.190 nan 0.000 0.426 129 A N 6.732 129.519 122.820 -0.055 0.000 2.304 129 A HA 0.953 5.272 4.320 -0.002 0.000 0.301 129 A C -0.099 177.428 177.584 -0.095 0.000 1.132 129 A CA -0.712 51.237 52.037 -0.147 0.000 0.819 129 A CB 0.916 19.820 19.000 -0.161 0.000 1.094 129 A HN 1.134 nan 8.150 nan 0.000 0.492 130 R N 2.080 122.511 120.500 -0.114 0.000 2.535 130 R HA 0.450 4.789 4.340 -0.002 0.000 0.274 130 R C -1.965 174.307 176.300 -0.046 0.000 1.090 130 R CA -0.641 55.424 56.100 -0.059 0.000 0.930 130 R CB 0.834 31.102 30.300 -0.052 0.000 1.223 130 R HN 0.635 nan 8.270 nan 0.000 0.441 131 L N 4.163 125.379 121.223 -0.012 0.000 2.456 131 L HA 0.294 4.633 4.340 -0.002 0.000 0.277 131 L C 0.620 177.486 176.870 -0.006 0.000 1.124 131 L CA -0.221 54.625 54.840 0.010 0.000 0.880 131 L CB 0.963 43.035 42.059 0.022 0.000 1.192 131 L HN 0.758 nan 8.230 nan 0.000 0.463 132 A N 2.354 125.172 122.820 -0.004 0.000 2.524 132 A HA -0.026 4.293 4.320 -0.002 0.000 0.250 132 A C 1.025 178.581 177.584 -0.047 0.000 1.078 132 A CA -0.311 51.712 52.037 -0.024 0.000 0.761 132 A CB 0.159 19.151 19.000 -0.013 0.000 1.012 132 A HN 0.802 nan 8.150 nan 0.000 0.500 133 D N 1.718 122.092 120.400 -0.044 0.000 2.178 133 D HA -0.149 4.490 4.640 -0.002 0.000 0.202 133 D C 1.715 177.973 176.300 -0.069 0.000 0.974 133 D CA 1.464 55.436 54.000 -0.046 0.000 0.841 133 D CB 0.126 40.906 40.800 -0.034 0.000 0.953 133 D HN 0.745 nan 8.370 nan 0.000 0.478 134 E N 0.222 120.373 120.200 -0.082 0.000 2.492 134 E HA -0.108 4.241 4.350 -0.002 0.000 0.204 134 E C 0.579 177.052 176.600 -0.211 0.000 1.073 134 E CA 0.724 57.057 56.400 -0.111 0.000 0.887 134 E CB -0.500 29.150 29.700 -0.084 0.000 0.813 134 E HN 0.356 nan 8.360 nan 0.000 0.562 135 S N -1.957 113.600 115.700 -0.238 0.000 3.083 135 S HA 0.361 4.830 4.470 -0.002 0.000 0.290 135 S C 0.379 174.842 174.600 -0.228 0.000 1.249 135 S CA -0.516 57.451 58.200 -0.388 0.000 1.445 135 S CB 0.250 62.770 63.200 -1.133 0.000 1.384 135 S HN 0.159 nan 8.310 nan 0.000 0.391 136 G N 1.205 109.884 108.800 -0.202 0.000 4.644 136 G HA2 0.575 4.534 3.960 -0.002 0.000 0.307 136 G HA3 0.575 4.534 3.960 -0.002 0.000 0.307 136 G C -0.615 174.524 174.900 0.399 0.000 1.331 136 G CA -0.259 44.901 45.100 0.099 0.000 1.059 136 G HN 0.552 nan 8.290 nan 0.000 0.590 137 H N -1.021 118.075 119.070 0.043 0.000 2.812 137 H HA 0.716 5.271 4.556 -0.001 0.000 0.355 137 H C -0.790 174.554 175.328 0.028 0.000 1.207 137 H CA -1.436 54.635 56.048 0.039 0.000 1.217 137 H CB 1.673 31.445 29.762 0.017 0.000 1.874 137 H HN -0.065 nan 8.280 nan 0.000 0.581 138 V N 1.272 121.278 119.914 0.153 0.000 2.656 138 V HA 0.329 4.448 4.120 -0.002 0.000 0.307 138 V C -0.457 175.610 176.094 -0.046 0.000 1.051 138 V CA -0.796 61.507 62.300 0.006 0.000 0.893 138 V CB 2.358 34.134 31.823 -0.078 0.000 0.999 138 V HN 0.460 nan 8.190 nan 0.000 0.426 139 V N 5.852 125.720 119.914 -0.076 0.000 2.435 139 V HA 0.524 4.643 4.120 -0.002 0.000 0.290 139 V C -0.313 175.710 176.094 -0.117 0.000 1.030 139 V CA -0.531 61.726 62.300 -0.071 0.000 0.881 139 V CB 1.708 33.501 31.823 -0.051 0.000 0.983 139 V HN 0.633 nan 8.190 nan 0.000 0.445 140 L N 5.814 126.986 121.223 -0.084 0.000 2.349 140 L HA 0.633 4.972 4.340 -0.002 0.000 0.278 140 L C -0.241 176.599 176.870 -0.050 0.000 0.996 140 L CA -0.450 54.369 54.840 -0.036 0.000 0.825 140 L CB 1.604 43.701 42.059 0.064 0.000 1.243 140 L HN 0.642 nan 8.230 nan 0.000 0.412 141 R N 3.185 123.647 120.500 -0.062 0.000 2.711 141 R HA 0.653 4.992 4.340 -0.002 0.000 0.284 141 R C -1.585 174.715 176.300 0.000 0.000 0.968 141 R CA -0.546 55.423 56.100 -0.220 0.000 0.924 141 R CB 2.237 32.410 30.300 -0.211 0.000 1.162 141 R HN 0.587 nan 8.270 nan 0.000 0.465 142 W N 1.058 122.287 121.300 -0.119 0.000 3.042 142 W HA 0.625 5.284 4.660 -0.001 0.000 0.342 142 W C -2.114 174.337 176.519 -0.112 0.000 1.240 142 W CA -1.122 56.160 57.345 -0.104 0.000 1.166 142 W CB 0.473 29.864 29.460 -0.115 0.000 1.469 142 W HN 0.233 nan 8.180 nan 0.000 0.579 143 L N 2.914 124.228 121.223 0.152 0.000 2.322 143 L HA 0.652 4.991 4.340 -0.002 0.000 0.269 143 L C -1.739 175.292 176.870 0.268 0.000 1.012 143 L CA -2.102 52.786 54.840 0.080 0.000 0.815 143 L CB 1.481 43.579 42.059 0.064 0.000 1.295 143 L HN 0.178 nan 8.230 nan 0.000 0.438 144 P HA 0.133 nan 4.420 nan 0.000 0.271 144 P C -2.686 174.763 177.300 0.248 0.000 1.233 144 P CA -1.360 61.966 63.100 0.376 0.000 0.789 144 P CB -0.470 31.402 31.700 0.287 0.000 0.951 145 P HA 0.119 nan 4.420 nan 0.000 0.267 145 P C -2.040 175.312 177.300 0.087 0.000 1.205 145 P CA -0.799 62.376 63.100 0.125 0.000 0.765 145 P CB -1.056 30.694 31.700 0.084 0.000 0.828 146 P HA -0.055 nan 4.420 nan 0.000 0.268 146 P C 0.026 177.347 177.300 0.035 0.000 1.208 146 P CA 0.478 63.607 63.100 0.048 0.000 0.777 146 P CB 0.341 32.065 31.700 0.039 0.000 0.875 147 E N -1.821 118.397 120.200 0.029 0.000 2.539 147 E HA -0.163 4.186 4.350 -0.002 0.000 0.253 147 E C -0.475 176.136 176.600 0.018 0.000 1.145 147 E CA 1.124 57.537 56.400 0.021 0.000 0.738 147 E CB -2.750 26.960 29.700 0.017 0.000 1.308 147 E HN 0.456 nan 8.360 nan 0.000 0.409 148 T N 2.223 116.791 114.554 0.024 0.000 2.770 148 T HA 0.404 4.753 4.350 -0.002 0.000 0.283 148 T C -2.044 172.663 174.700 0.011 0.000 0.988 148 T CA -1.190 60.918 62.100 0.013 0.000 0.957 148 T CB 2.039 70.916 68.868 0.015 0.000 0.930 148 T HN -0.028 nan 8.240 nan 0.000 0.443 149 P HA 0.189 nan 4.420 nan 0.000 0.272 149 P C 0.206 177.509 177.300 0.005 0.000 1.223 149 P CA -0.292 62.808 63.100 -0.001 0.000 0.784 149 P CB 0.475 32.161 31.700 -0.023 0.000 0.923 150 M N -0.763 118.867 119.600 0.049 0.000 2.705 150 M HA -0.154 4.325 4.480 -0.002 0.000 0.213 150 M C 1.083 177.449 176.300 0.110 0.000 0.480 150 M CA 1.114 56.487 55.300 0.122 0.000 0.656 150 M CB -3.096 29.544 32.600 0.065 0.000 2.443 150 M HN 0.613 nan 8.290 nan 0.000 0.703 151 T N -2.705 111.892 114.554 0.071 0.000 2.759 151 T HA -0.136 4.213 4.350 -0.002 0.000 0.269 151 T C 1.644 176.382 174.700 0.063 0.000 1.042 151 T CA 1.924 64.069 62.100 0.075 0.000 1.140 151 T CB -0.388 68.535 68.868 0.092 0.000 0.864 151 T HN 0.705 nan 8.240 nan 0.000 0.455 152 S N 0.888 116.585 115.700 -0.005 0.000 2.584 152 S HA -0.129 4.340 4.470 -0.002 0.000 0.240 152 S C 1.183 175.627 174.600 -0.260 0.000 0.975 152 S CA 0.303 58.431 58.200 -0.120 0.000 0.949 152 S CB -0.816 62.255 63.200 -0.214 0.000 0.761 152 S HN 0.720 nan 8.310 nan 0.000 0.536 153 H N -0.210 118.875 119.070 0.025 0.000 2.674 153 H HA 0.458 5.014 4.556 -0.001 0.000 0.274 153 H C -0.341 174.966 175.328 -0.035 0.000 1.121 153 H CA -0.393 55.660 56.048 0.009 0.000 1.132 153 H CB 0.289 30.055 29.762 0.007 0.000 1.606 153 H HN 0.427 nan 8.280 nan 0.000 0.558 154 I N 3.066 123.643 120.570 0.012 0.000 2.353 154 I HA 0.182 4.351 4.170 -0.002 0.000 0.293 154 I C 0.560 176.561 176.117 -0.192 0.000 0.992 154 I CA -0.547 60.651 61.300 -0.170 0.000 1.268 154 I CB 1.081 38.876 38.000 -0.341 0.000 1.387 154 I HN 0.052 nan 8.210 nan 0.000 0.478 155 R N 5.461 125.862 120.500 -0.165 0.000 2.532 155 R HA 0.611 4.950 4.340 -0.002 0.000 0.295 155 R C -1.789 174.508 176.300 -0.006 0.000 0.968 155 R CA -0.671 55.430 56.100 0.001 0.000 0.916 155 R CB 1.192 31.551 30.300 0.098 0.000 1.124 155 R HN 0.356 nan 8.270 nan 0.000 0.463 156 Y N -0.188 120.248 120.300 0.228 0.000 2.598 156 Y HA 0.449 4.998 4.550 -0.001 0.000 0.340 156 Y C -0.111 175.773 175.900 -0.027 0.000 1.038 156 Y CA -1.123 57.028 58.100 0.085 0.000 1.100 156 Y CB 2.013 40.470 38.460 -0.006 0.000 1.281 156 Y HN 0.694 nan 8.280 nan 0.000 0.488 157 E N 0.648 120.735 120.200 -0.188 0.000 2.292 157 E HA 0.608 4.957 4.350 -0.002 0.000 0.272 157 E C -2.133 174.331 176.600 -0.227 0.000 0.881 157 E CA -0.710 55.547 56.400 -0.239 0.000 0.754 157 E CB 2.094 31.512 29.700 -0.471 0.000 1.201 157 E HN 0.476 nan 8.360 nan 0.000 0.425 158 V N 4.450 124.311 119.914 -0.089 0.000 2.370 158 V HA 0.188 4.307 4.120 -0.002 0.000 0.279 158 V C 0.081 176.204 176.094 0.049 0.000 1.029 158 V CA -0.659 61.622 62.300 -0.032 0.000 0.870 158 V CB 1.304 33.120 31.823 -0.012 0.000 0.984 158 V HN 0.668 nan 8.190 nan 0.000 0.451 159 D N 3.993 124.432 120.400 0.065 0.000 2.225 159 D HA 0.390 5.029 4.640 -0.002 0.000 0.249 159 D C -1.063 175.136 176.300 -0.169 0.000 1.052 159 D CA -0.191 53.734 54.000 -0.125 0.000 0.909 159 D CB 2.228 42.729 40.800 -0.497 0.000 1.186 159 D HN 0.297 nan 8.370 nan 0.000 0.431 160 V N 3.240 123.022 119.914 -0.220 0.000 2.357 160 V HA 0.180 4.299 4.120 -0.002 0.000 0.281 160 V C 0.347 176.225 176.094 -0.359 0.000 1.015 160 V CA -0.736 61.342 62.300 -0.368 0.000 0.827 160 V CB 0.965 32.599 31.823 -0.315 0.000 1.018 160 V HN 0.615 nan 8.190 nan 0.000 0.432 161 S N 4.169 119.646 115.700 -0.372 0.000 2.687 161 S HA 0.792 5.261 4.470 -0.002 0.000 0.283 161 S C 0.369 174.904 174.600 -0.108 0.000 1.170 161 S CA 0.128 58.185 58.200 -0.238 0.000 1.008 161 S CB 1.891 64.942 63.200 -0.250 0.000 1.026 161 S HN 1.130 nan 8.310 nan 0.000 0.541 162 A N 1.996 124.800 122.820 -0.026 0.000 3.219 162 A HA 0.699 5.018 4.320 -0.002 0.000 0.314 162 A C 0.926 178.481 177.584 -0.048 0.000 1.081 162 A CA -0.046 52.020 52.037 0.048 0.000 0.995 162 A CB -1.199 17.873 19.000 0.121 0.000 1.067 162 A HN 2.164 nan 8.150 nan 0.000 0.533 163 G N 0.691 109.445 108.800 -0.077 0.000 2.828 163 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.463 163 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.463 163 G C 0.553 175.406 174.900 -0.079 0.000 1.394 163 G CA 0.183 45.233 45.100 -0.083 0.000 0.862 163 G HN 0.539 nan 8.290 nan 0.000 0.540 164 N N -0.126 118.532 118.700 -0.070 0.000 2.142 164 N HA 0.044 4.784 4.740 -0.002 0.000 0.186 164 N C 2.622 178.100 175.510 -0.053 0.000 1.023 164 N CA 2.434 55.446 53.050 -0.062 0.000 0.852 164 N CB -0.471 37.984 38.487 -0.054 0.000 0.998 164 N HN 1.020 nan 8.380 nan 0.000 0.424 165 G N 0.359 109.128 108.800 -0.051 0.000 2.863 165 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.217 165 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.217 165 G C 1.426 176.300 174.900 -0.042 0.000 1.315 165 G CA 1.395 46.468 45.100 -0.045 0.000 0.796 165 G HN 0.447 nan 8.290 nan 0.000 0.669 166 A N -0.715 122.078 122.820 -0.045 0.000 2.014 166 A HA 0.337 4.656 4.320 -0.002 0.000 0.218 166 A C 2.684 180.245 177.584 -0.039 0.000 1.163 166 A CA 1.920 53.936 52.037 -0.036 0.000 0.652 166 A CB -0.900 18.084 19.000 -0.027 0.000 0.808 166 A HN 2.014 nan 8.150 nan 0.000 0.449 167 G N -0.645 108.124 108.800 -0.052 0.000 2.623 167 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.241 167 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.241 167 G C 1.036 175.893 174.900 -0.071 0.000 1.114 167 G CA 1.209 46.270 45.100 -0.066 0.000 0.682 167 G HN 1.198 nan 8.290 nan 0.000 0.524 168 S N -0.762 114.908 115.700 -0.049 0.000 4.105 168 S HA 0.202 4.671 4.470 -0.002 0.000 0.299 168 S C 0.649 175.207 174.600 -0.070 0.000 1.717 168 S CA 1.635 59.810 58.200 -0.042 0.000 1.440 168 S CB -0.095 63.098 63.200 -0.012 0.000 0.486 168 S HN 2.074 nan 8.310 nan 0.000 0.300 169 V N -2.474 117.399 119.914 -0.068 0.000 3.187 169 V HA 0.841 4.960 4.120 -0.002 0.000 0.303 169 V C -1.121 174.910 176.094 -0.106 0.000 1.529 169 V CA -0.871 61.366 62.300 -0.104 0.000 1.042 169 V CB 1.660 33.427 31.823 -0.094 0.000 1.089 169 V HN 1.083 nan 8.190 nan 0.000 0.471 170 Q N 0.523 120.255 119.800 -0.114 0.000 2.960 170 Q HA 0.428 4.767 4.340 -0.002 0.000 0.206 170 Q C -2.202 173.754 176.000 -0.073 0.000 0.959 170 Q CA -0.685 55.062 55.803 -0.093 0.000 1.181 170 Q CB 1.737 30.395 28.738 -0.133 0.000 1.778 170 Q HN 0.841 nan 8.270 nan 0.000 0.567 171 R N 2.278 122.760 120.500 -0.030 0.000 2.534 171 R HA 0.683 5.022 4.340 -0.002 0.000 0.301 171 R C -1.528 174.784 176.300 0.021 0.000 0.961 171 R CA -0.696 55.405 56.100 0.001 0.000 0.871 171 R CB 2.355 32.671 30.300 0.026 0.000 1.170 171 R HN 0.468 nan 8.270 nan 0.000 0.446 172 V N 3.432 123.365 119.914 0.033 0.000 2.588 172 V HA 0.307 4.426 4.120 -0.002 0.000 0.304 172 V C -0.690 175.446 176.094 0.070 0.000 1.042 172 V CA -0.714 61.617 62.300 0.051 0.000 0.877 172 V CB 2.092 33.947 31.823 0.054 0.000 0.996 172 V HN 0.602 nan 8.190 nan 0.000 0.425 173 E N 6.412 126.668 120.200 0.094 0.000 2.223 173 E HA 0.356 4.705 4.350 -0.002 0.000 0.282 173 E C -0.561 176.130 176.600 0.152 0.000 1.046 173 E CA -0.353 56.127 56.400 0.134 0.000 0.857 173 E CB 1.400 31.184 29.700 0.140 0.000 1.055 173 E HN 0.461 nan 8.360 nan 0.000 0.409 174 I N 4.439 125.131 120.570 0.203 0.000 2.353 174 I HA 0.178 4.347 4.170 -0.002 0.000 0.293 174 I C 0.798 177.068 176.117 0.255 0.000 0.992 174 I CA -0.715 60.738 61.300 0.256 0.000 1.268 174 I CB 0.534 38.774 38.000 0.401 0.000 1.387 174 I HN 0.283 nan 8.210 nan 0.000 0.478 175 L N 2.842 124.181 121.223 0.194 0.000 2.452 175 L HA 0.415 4.755 4.340 -0.002 0.000 0.267 175 L C 0.513 177.493 176.870 0.184 0.000 1.188 175 L CA -0.723 54.212 54.840 0.158 0.000 0.821 175 L CB 0.010 42.132 42.059 0.106 0.000 1.102 175 L HN 0.528 nan 8.230 nan 0.000 0.470 176 E N 1.206 121.493 120.200 0.145 0.000 2.975 176 E HA -0.089 4.260 4.350 -0.002 0.000 0.269 176 E C 1.149 177.832 176.600 0.139 0.000 0.905 176 E CA 1.095 57.574 56.400 0.132 0.000 0.967 176 E CB 0.106 29.855 29.700 0.081 0.000 0.925 176 E HN 1.008 nan 8.360 nan 0.000 0.507 177 G N 3.561 112.474 108.800 0.189 0.000 2.233 177 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.270 177 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.270 177 G C 0.115 175.121 174.900 0.176 0.000 1.011 177 G CA 0.562 45.778 45.100 0.194 0.000 0.762 177 G HN 0.460 nan 8.290 nan 0.000 0.511 178 R N -0.549 120.083 120.500 0.220 0.000 2.474 178 R HA 0.551 4.890 4.340 -0.002 0.000 0.295 178 R C 0.704 176.922 176.300 -0.137 0.000 0.980 178 R CA 0.255 56.381 56.100 0.045 0.000 0.934 178 R CB 0.977 31.313 30.300 0.060 0.000 1.101 178 R HN 0.245 nan 8.270 nan 0.000 0.469 179 T N -1.829 112.416 114.554 -0.516 0.000 3.231 179 T HA 0.124 4.473 4.350 -0.002 0.000 0.292 179 T C -0.054 173.596 174.700 -1.750 0.000 1.001 179 T CA -0.487 60.813 62.100 -1.334 0.000 0.920 179 T CB 0.183 68.482 68.868 -0.949 0.000 1.140 179 T HN 0.473 nan 8.240 nan 0.000 0.525 180 E N 1.431 120.993 120.200 -1.064 0.000 2.343 180 E HA 0.495 4.844 4.350 -0.002 0.000 0.278 180 E C -1.426 175.025 176.600 -0.247 0.000 0.910 180 E CA -0.804 55.197 56.400 -0.665 0.000 0.757 180 E CB 1.964 31.433 29.700 -0.385 0.000 1.218 180 E HN 0.315 nan 8.360 nan 0.000 0.435 181 C N 1.677 120.963 119.300 -0.022 0.000 2.994 181 C HA 0.878 5.337 4.460 -0.002 0.000 0.304 181 C C -0.981 174.029 174.990 0.033 0.000 1.273 181 C CA -0.550 58.515 59.018 0.077 0.000 1.537 181 C CB 0.919 28.787 27.740 0.213 0.000 2.001 181 C HN 0.412 nan 8.230 nan 0.000 0.471 182 V N 2.932 122.861 119.914 0.025 0.000 2.459 182 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 182 V C -0.285 175.809 176.094 0.000 0.000 1.029 182 V CA -0.304 62.006 62.300 0.017 0.000 0.874 182 V CB 1.495 33.341 31.823 0.037 0.000 0.985 182 V HN 0.824 nan 8.190 nan 0.000 0.438 183 L N 4.368 125.588 121.223 -0.006 0.000 2.294 183 L HA 0.503 4.842 4.340 -0.002 0.000 0.283 183 L C 0.375 177.175 176.870 -0.116 0.000 1.015 183 L CA 0.246 55.070 54.840 -0.027 0.000 0.831 183 L CB 1.581 43.668 42.059 0.046 0.000 1.217 183 L HN 0.646 nan 8.230 nan 0.000 0.420 184 S N 1.541 117.091 115.700 -0.250 0.000 2.694 184 S HA 0.329 4.798 4.470 -0.002 0.000 0.278 184 S C 0.545 175.016 174.600 -0.216 0.000 1.152 184 S CA -0.641 57.263 58.200 -0.494 0.000 1.010 184 S CB 0.714 63.581 63.200 -0.554 0.000 1.104 184 S HN 0.748 nan 8.310 nan 0.000 0.547 185 N N 0.369 118.975 118.700 -0.156 0.000 2.740 185 N HA -0.140 4.599 4.740 -0.002 0.000 0.248 185 N C -1.284 174.226 175.510 -0.001 0.000 1.062 185 N CA 0.409 53.435 53.050 -0.041 0.000 0.704 185 N CB -1.379 37.075 38.487 -0.054 0.000 0.968 185 N HN 0.434 nan 8.380 nan 0.000 0.547 186 L N 0.501 121.765 121.223 0.068 0.000 2.325 186 L HA 0.400 4.739 4.340 -0.002 0.000 0.279 186 L C 1.429 178.462 176.870 0.272 0.000 1.054 186 L CA -0.633 54.318 54.840 0.183 0.000 0.804 186 L CB 1.250 43.491 42.059 0.304 0.000 1.200 186 L HN -0.057 nan 8.230 nan 0.000 0.436 187 R N 0.440 121.145 120.500 0.343 0.000 2.738 187 R HA 0.347 4.686 4.340 -0.002 0.000 0.275 187 R C 0.336 176.714 176.300 0.130 0.000 1.121 187 R CA -0.064 56.147 56.100 0.184 0.000 1.207 187 R CB 0.487 30.865 30.300 0.129 0.000 1.141 187 R HN 0.831 nan 8.270 nan 0.000 0.571 188 G N -0.410 108.423 108.800 0.055 0.000 2.476 188 G HA2 0.193 4.152 3.960 -0.002 0.000 0.286 188 G HA3 0.193 4.152 3.960 -0.002 0.000 0.286 188 G C -0.545 174.329 174.900 -0.043 0.000 1.177 188 G CA -0.489 44.622 45.100 0.018 0.000 0.870 188 G HN 0.677 nan 8.290 nan 0.000 0.528 189 R N -0.418 120.052 120.500 -0.050 0.000 3.092 189 R HA -0.179 4.160 4.340 -0.002 0.000 0.245 189 R C -0.629 175.597 176.300 -0.124 0.000 0.881 189 R CA 1.171 57.230 56.100 -0.069 0.000 0.614 189 R CB -1.982 28.292 30.300 -0.042 0.000 1.128 189 R HN 0.886 nan 8.270 nan 0.000 0.483 190 T N -1.212 113.212 114.554 -0.217 0.000 2.932 190 T HA 0.469 4.818 4.350 -0.002 0.000 0.318 190 T C -0.618 173.824 174.700 -0.431 0.000 1.265 190 T CA -1.293 60.608 62.100 -0.332 0.000 1.036 190 T CB 1.465 70.059 68.868 -0.457 0.000 1.209 190 T HN 0.455 nan 8.240 nan 0.000 0.484 191 R N 0.779 121.087 120.500 -0.320 0.000 2.196 191 R HA 0.569 4.908 4.340 -0.002 0.000 0.340 191 R C -1.360 174.796 176.300 -0.240 0.000 1.043 191 R CA -0.632 55.335 56.100 -0.222 0.000 0.883 191 R CB -0.191 30.051 30.300 -0.098 0.000 1.078 191 R HN 0.545 nan 8.270 nan 0.000 0.462 192 Y N 1.725 121.979 120.300 -0.077 0.000 2.309 192 Y HA 0.308 4.857 4.550 -0.002 0.000 0.327 192 Y C 0.349 175.975 175.900 -0.458 0.000 1.172 192 Y CA -0.615 57.307 58.100 -0.295 0.000 1.280 192 Y CB 1.860 40.149 38.460 -0.285 0.000 1.234 192 Y HN 0.601 nan 8.280 nan 0.000 0.512 193 T N 5.078 119.369 114.554 -0.438 0.000 2.786 193 T HA 0.553 4.902 4.350 -0.002 0.000 0.283 193 T C -1.009 173.334 174.700 -0.595 0.000 0.992 193 T CA -0.571 61.292 62.100 -0.396 0.000 0.954 193 T CB 0.065 68.813 68.868 -0.199 0.000 0.934 193 T HN 0.181 nan 8.240 nan 0.000 0.440 194 F N 1.684 121.609 119.950 -0.042 0.000 2.480 194 F HA 0.805 5.331 4.527 -0.001 0.000 0.329 194 F C 0.446 176.197 175.800 -0.081 0.000 1.091 194 F CA -0.921 57.040 58.000 -0.064 0.000 0.972 194 F CB 1.589 40.582 39.000 -0.012 0.000 1.150 194 F HN 0.686 nan 8.300 nan 0.000 0.467 195 A N 1.506 124.359 122.820 0.055 0.000 2.572 195 A HA 0.874 5.193 4.320 -0.002 0.000 0.295 195 A C -1.874 175.770 177.584 0.100 0.000 1.072 195 A CA -0.757 51.310 52.037 0.050 0.000 0.691 195 A CB 1.624 20.591 19.000 -0.056 0.000 1.291 195 A HN 0.518 nan 8.150 nan 0.000 0.404 196 V N 2.355 122.284 119.914 0.025 0.000 2.656 196 V HA 0.705 4.824 4.120 -0.002 0.000 0.307 196 V C -0.000 175.970 176.094 -0.206 0.000 1.051 196 V CA -0.735 61.417 62.300 -0.246 0.000 0.893 196 V CB 1.766 33.041 31.823 -0.914 0.000 0.999 196 V HN 1.138 nan 8.190 nan 0.000 0.426 197 R N 3.369 123.573 120.500 -0.492 0.000 2.902 197 R HA 0.989 5.328 4.340 -0.002 0.000 0.258 197 R C -0.923 175.177 176.300 -0.332 0.000 1.071 197 R CA -0.684 55.051 56.100 -0.607 0.000 1.024 197 R CB 2.389 31.875 30.300 -1.357 0.000 1.184 197 R HN 0.785 nan 8.270 nan 0.000 0.492 198 A N 0.739 123.509 122.820 -0.083 0.000 2.539 198 A HA 0.742 5.061 4.320 -0.002 0.000 0.296 198 A C -1.227 176.459 177.584 0.170 0.000 1.073 198 A CA -0.932 51.130 52.037 0.041 0.000 0.700 198 A CB 2.047 20.978 19.000 -0.114 0.000 1.296 198 A HN 0.878 nan 8.150 nan 0.000 0.405 199 R N 1.330 121.850 120.500 0.033 0.000 2.692 199 R HA 0.525 4.864 4.340 -0.002 0.000 0.269 199 R C -1.437 174.763 176.300 -0.166 0.000 1.030 199 R CA -0.822 55.208 56.100 -0.117 0.000 0.882 199 R CB 1.108 31.168 30.300 -0.399 0.000 1.250 199 R HN 0.699 nan 8.270 nan 0.000 0.465 200 M N 1.946 121.443 119.600 -0.171 0.000 2.250 200 M HA 0.316 4.795 4.480 -0.002 0.000 0.344 200 M C 0.096 176.346 176.300 -0.082 0.000 1.150 200 M CA -0.348 54.876 55.300 -0.126 0.000 1.147 200 M CB 1.194 33.696 32.600 -0.163 0.000 1.498 200 M HN 0.723 nan 8.290 nan 0.000 0.461 201 A N 3.712 126.528 122.820 -0.007 0.000 2.395 201 A HA 0.338 4.657 4.320 -0.002 0.000 0.286 201 A C 0.215 177.831 177.584 0.053 0.000 1.193 201 A CA -0.337 51.715 52.037 0.025 0.000 0.852 201 A CB -0.230 18.820 19.000 0.084 0.000 1.118 201 A HN 0.845 nan 8.150 nan 0.000 0.524 202 E N 2.882 123.085 120.200 0.005 0.000 2.790 202 E HA 0.323 4.672 4.350 -0.002 0.000 0.256 202 E C -1.592 174.999 176.600 -0.016 0.000 1.246 202 E CA -1.616 54.785 56.400 0.001 0.000 1.041 202 E CB -0.060 29.612 29.700 -0.047 0.000 1.272 202 E HN 0.426 nan 8.360 nan 0.000 0.603 203 P HA -0.018 nan 4.420 nan 0.000 0.239 203 P C 0.480 177.726 177.300 -0.089 0.000 1.184 203 P CA 0.577 63.639 63.100 -0.063 0.000 0.760 203 P CB 0.138 31.794 31.700 -0.073 0.000 0.884 204 S N -0.788 114.868 115.700 -0.075 0.000 2.393 204 S HA -0.202 4.267 4.470 -0.002 0.000 0.235 204 S C 0.953 175.379 174.600 -0.289 0.000 1.061 204 S CA 1.370 59.486 58.200 -0.139 0.000 1.129 204 S CB -0.719 62.479 63.200 -0.003 0.000 1.011 204 S HN 0.133 nan 8.310 nan 0.000 0.436 205 F N -0.053 119.884 119.950 -0.022 0.000 3.036 205 F HA 0.683 5.209 4.527 -0.002 0.000 0.274 205 F C 0.804 176.554 175.800 -0.084 0.000 1.474 205 F CA 0.061 58.047 58.000 -0.023 0.000 0.987 205 F CB 0.622 39.591 39.000 -0.052 0.000 1.877 205 F HN 0.316 nan 8.300 nan 0.000 0.421 206 G N -0.668 108.211 108.800 0.133 0.000 2.380 206 G HA2 0.499 4.458 3.960 -0.002 0.000 0.305 206 G HA3 0.499 4.458 3.960 -0.002 0.000 0.305 206 G C -1.217 173.551 174.900 -0.219 0.000 1.672 206 G CA 0.023 45.071 45.100 -0.087 0.000 0.904 206 G HN 1.061 nan 8.290 nan 0.000 0.686 207 G N -0.579 107.960 108.800 -0.435 0.000 2.529 207 G HA2 0.772 4.731 3.960 -0.002 0.000 0.238 207 G HA3 0.772 4.731 3.960 -0.002 0.000 0.238 207 G C -1.607 172.694 174.900 -0.997 0.000 1.207 207 G CA -0.544 44.127 45.100 -0.715 0.000 0.928 207 G HN 0.934 nan 8.290 nan 0.000 0.495 208 F N -1.210 118.656 119.950 -0.140 0.000 2.620 208 F HA 0.600 5.126 4.527 -0.002 0.000 0.320 208 F C -0.361 175.340 175.800 -0.165 0.000 1.069 208 F CA -0.955 56.944 58.000 -0.168 0.000 0.953 208 F CB 1.488 40.434 39.000 -0.090 0.000 1.322 208 F HN 0.498 nan 8.300 nan 0.000 0.479 209 W N 1.731 123.046 121.300 0.024 0.000 2.209 209 W HA 0.303 4.962 4.660 -0.002 0.000 0.344 209 W C 0.725 177.145 176.519 -0.164 0.000 1.285 209 W CA -0.347 56.912 57.345 -0.144 0.000 1.267 209 W CB 0.580 29.885 29.460 -0.257 0.000 1.167 209 W HN 0.529 nan 8.180 nan 0.000 0.574 210 S N 2.417 118.174 115.700 0.096 0.000 2.608 210 S HA 0.610 5.079 4.470 -0.002 0.000 0.261 210 S C 0.297 174.801 174.600 -0.161 0.000 1.314 210 S CA -0.755 57.413 58.200 -0.053 0.000 0.992 210 S CB 0.843 64.007 63.200 -0.060 0.000 0.935 210 S HN 0.716 nan 8.310 nan 0.000 0.564 211 A N 0.399 123.138 122.820 -0.135 0.000 2.521 211 A HA 0.266 4.585 4.320 -0.002 0.000 0.237 211 A C -0.101 177.397 177.584 -0.143 0.000 1.087 211 A CA -0.330 51.640 52.037 -0.112 0.000 0.777 211 A CB -0.497 18.473 19.000 -0.051 0.000 1.035 211 A HN 0.797 nan 8.150 nan 0.000 0.510 212 W N 0.603 121.848 121.300 -0.091 0.000 2.150 212 W HA 0.393 5.051 4.660 -0.002 0.000 0.341 212 W C 1.310 177.774 176.519 -0.092 0.000 1.276 212 W CA 0.641 57.914 57.345 -0.120 0.000 1.238 212 W CB 0.642 30.026 29.460 -0.127 0.000 1.128 212 W HN 0.889 nan 8.180 nan 0.000 0.581 213 S N 1.345 117.160 115.700 0.193 0.000 2.576 213 S HA 0.051 4.520 4.470 -0.002 0.000 0.272 213 S C -0.041 174.614 174.600 0.093 0.000 1.352 213 S CA -0.505 57.752 58.200 0.096 0.000 1.021 213 S CB 0.643 63.875 63.200 0.053 0.000 0.887 213 S HN 0.524 nan 8.310 nan 0.000 0.542 214 E N 2.952 123.190 120.200 0.063 0.000 2.324 214 E HA 0.289 4.638 4.350 -0.002 0.000 0.271 214 E C -1.694 174.935 176.600 0.048 0.000 1.028 214 E CA -1.589 54.839 56.400 0.046 0.000 0.890 214 E CB 0.577 30.298 29.700 0.035 0.000 1.004 214 E HN 0.575 nan 8.360 nan 0.000 0.431 215 P HA 0.134 nan 4.420 nan 0.000 0.279 215 P C -1.048 176.291 177.300 0.065 0.000 1.282 215 P CA -0.412 62.710 63.100 0.037 0.000 0.788 215 P CB 0.910 32.599 31.700 -0.018 0.000 1.139 216 V N -0.380 119.602 119.914 0.113 0.000 2.624 216 V HA 0.252 4.371 4.120 -0.002 0.000 0.294 216 V C -0.573 175.656 176.094 0.226 0.000 1.077 216 V CA -0.260 62.122 62.300 0.138 0.000 0.905 216 V CB 1.486 33.386 31.823 0.128 0.000 1.025 216 V HN 0.605 nan 8.190 nan 0.000 0.440 217 S N 6.251 122.041 115.700 0.150 0.000 2.652 217 S HA 0.885 5.354 4.470 -0.002 0.000 0.270 217 S C -0.758 173.970 174.600 0.212 0.000 1.243 217 S CA -0.503 57.798 58.200 0.169 0.000 0.999 217 S CB 1.666 64.902 63.200 0.060 0.000 0.973 217 S HN 0.734 nan 8.310 nan 0.000 0.544 218 L N 1.576 122.952 121.223 0.255 0.000 2.526 218 L HA 0.519 4.858 4.340 -0.002 0.000 0.263 218 L C -1.529 175.425 176.870 0.140 0.000 0.943 218 L CA -0.279 54.684 54.840 0.205 0.000 0.859 218 L CB 1.775 43.991 42.059 0.261 0.000 1.313 218 L HN 0.679 nan 8.230 nan 0.000 0.406 219 L N 4.407 125.667 121.223 0.061 0.000 2.262 219 L HA 0.570 4.909 4.340 -0.002 0.000 0.288 219 L C 0.215 177.093 176.870 0.014 0.000 1.035 219 L CA -0.153 54.688 54.840 0.001 0.000 0.820 219 L CB 1.239 43.285 42.059 -0.021 0.000 1.204 219 L HN 0.870 nan 8.230 nan 0.000 0.424 220 T N 3.471 118.029 114.554 0.005 0.000 2.795 220 T HA 0.261 4.610 4.350 -0.002 0.000 0.314 220 T C -2.051 172.655 174.700 0.010 0.000 1.069 220 T CA -1.034 61.087 62.100 0.036 0.000 1.071 220 T CB 0.187 69.089 68.868 0.057 0.000 0.988 220 T HN 0.468 nan 8.240 nan 0.000 0.543 221 P HA 0.283 nan 4.420 nan 0.000 0.333 221 P C 0.106 177.409 177.300 0.004 0.000 1.343 221 P CA -0.502 62.604 63.100 0.010 0.000 0.761 221 P CB 0.502 32.210 31.700 0.013 0.000 1.701 222 S N -1.949 113.753 115.700 0.004 0.000 2.786 222 S HA 0.442 4.911 4.470 -0.002 0.000 0.307 222 S C -0.495 174.111 174.600 0.011 0.000 1.121 222 S CA -0.514 57.688 58.200 0.003 0.000 0.975 222 S CB 0.549 63.748 63.200 -0.002 0.000 1.220 222 S HN 0.323 nan 8.310 nan 0.000 0.550 223 D N -0.688 119.718 120.400 0.010 0.000 2.553 223 D HA 0.861 5.500 4.640 -0.002 0.000 0.249 223 D C -0.299 176.007 176.300 0.011 0.000 1.062 223 D CA -0.001 54.008 54.000 0.015 0.000 1.085 223 D CB 1.567 42.379 40.800 0.021 0.000 1.350 223 D HN 0.588 nan 8.370 nan 0.000 0.575 224 L N 0.000 121.230 121.223 0.012 0.000 2.949 224 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 224 L CA 0.000 nan 54.840 nan 0.000 0.813 224 L CB 0.000 nan 42.059 nan 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502