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 3hul_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRIRVPATT ANLGPGFDSC GLALTLYLTL DIGAEADSWY IEHNXXXXIP DATA SEQUENCE HDETNVIIET ALNLAPNLTP HHLVMTCDIP PARGLGSSSA AVVAGIELAN DATA SEQUENCE TLAELNLSKE EKVRIAAEIE GHPDNVAPAV LGNWVVGAKL DGEDFYVRHL DATA SEQUENCE FPDCALIAFI PKAELLXXXX XXXXPDTLPF KEAVQASSIA NVMIAAILRN DATA SEQUENCE DMTLAGEMME RDLWXXXXXX XXXPHLAQIR DVAKNQGAYA ACLSGAGPTV DATA SEQUENCE LVFAPRNLAN KLQTSLQTLE IDADVLLLDV EGSGAEVFRE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.543 174.600 -0.095 0.000 1.055 0 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 0 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 1 L N 2.366 123.525 121.223 -0.106 0.000 2.499 1 L HA 0.437 4.777 4.340 0.000 0.000 0.273 1 L C 0.174 176.886 176.870 -0.264 0.000 1.195 1 L CA 0.958 55.697 54.840 -0.168 0.000 0.882 1 L CB -0.214 41.770 42.059 -0.126 0.000 1.133 1 L HN 0.717 nan 8.230 nan 0.000 0.483 2 R N 5.857 126.077 120.500 -0.466 0.000 2.807 2 R HA 0.636 4.976 4.340 0.000 0.000 0.276 2 R C -1.120 174.847 176.300 -0.555 0.000 0.979 2 R CA -0.813 54.925 56.100 -0.603 0.000 0.928 2 R CB 1.653 31.366 30.300 -0.978 0.000 1.191 2 R HN 0.550 nan 8.270 nan 0.000 0.471 3 I N 1.317 121.690 120.570 -0.328 0.000 2.498 3 I HA 0.433 4.603 4.170 0.000 0.000 0.290 3 I C -0.301 175.780 176.117 -0.060 0.000 1.032 3 I CA -0.733 60.474 61.300 -0.155 0.000 1.073 3 I CB 2.448 40.386 38.000 -0.105 0.000 1.251 3 I HN 0.327 nan 8.210 nan 0.000 0.426 4 R N 5.346 125.887 120.500 0.069 0.000 2.561 4 R HA 0.827 5.167 4.340 0.000 0.000 0.297 4 R C -2.003 174.374 176.300 0.129 0.000 0.969 4 R CA -0.479 55.696 56.100 0.126 0.000 0.879 4 R CB 1.990 32.414 30.300 0.206 0.000 1.178 4 R HN 0.425 nan 8.270 nan 0.000 0.445 5 V N 5.754 125.756 119.914 0.146 0.000 2.686 5 V HA 0.530 4.651 4.120 0.000 0.000 0.306 5 V C -2.368 173.828 176.094 0.170 0.000 1.065 5 V CA -1.762 60.611 62.300 0.121 0.000 0.894 5 V CB 1.901 33.748 31.823 0.040 0.000 1.004 5 V HN 0.810 nan 8.190 nan 0.000 0.424 6 P HA 0.463 nan 4.420 nan 0.000 0.282 6 P C -0.380 176.870 177.300 -0.082 0.000 1.259 6 P CA -0.338 62.752 63.100 -0.016 0.000 0.826 6 P CB 1.300 32.978 31.700 -0.036 0.000 1.064 7 A N 1.967 124.688 122.820 -0.165 0.000 2.492 7 A HA 0.483 4.803 4.320 0.000 0.000 0.236 7 A C 0.408 177.933 177.584 -0.099 0.000 1.078 7 A CA 0.649 52.611 52.037 -0.125 0.000 0.773 7 A CB -0.855 18.052 19.000 -0.154 0.000 1.023 7 A HN 0.695 nan 8.150 nan 0.000 0.504 8 T N -1.654 112.860 114.554 -0.066 0.000 2.933 8 T HA 0.580 4.930 4.350 0.000 0.000 0.305 8 T C -0.520 174.163 174.700 -0.029 0.000 1.092 8 T CA -0.223 61.851 62.100 -0.043 0.000 1.008 8 T CB 1.556 70.411 68.868 -0.023 0.000 1.102 8 T HN 0.908 nan 8.240 nan 0.000 0.469 9 T N 1.227 115.771 114.554 -0.017 0.000 2.771 9 T HA 0.701 5.051 4.350 0.000 0.000 0.281 9 T C -0.007 174.717 174.700 0.040 0.000 0.982 9 T CA -0.292 61.815 62.100 0.011 0.000 0.978 9 T CB 0.252 69.131 68.868 0.017 0.000 0.930 9 T HN 1.091 nan 8.240 nan 0.000 0.447 10 A N 4.656 127.496 122.820 0.034 0.000 2.294 10 A HA 0.806 5.126 4.320 0.000 0.000 0.330 10 A C 0.843 178.458 177.584 0.051 0.000 1.133 10 A CA -0.455 51.600 52.037 0.029 0.000 0.836 10 A CB 0.462 19.447 19.000 -0.026 0.000 1.190 10 A HN 0.992 nan 8.150 nan 0.000 0.492 11 N N -1.219 117.513 118.700 0.054 0.000 1.582 11 N HA -0.202 4.539 4.740 0.000 0.000 0.210 11 N C 0.243 175.851 175.510 0.163 0.000 1.203 11 N CA 1.566 54.685 53.050 0.114 0.000 4.256 11 N CB -1.634 36.961 38.487 0.180 0.000 0.664 11 N HN 1.251 nan 8.380 nan 0.000 0.261 12 L N 1.296 122.608 121.223 0.149 0.000 3.795 12 L HA -0.174 4.166 4.340 0.000 0.000 0.489 12 L C 1.453 178.402 176.870 0.131 0.000 1.259 12 L CA 0.867 55.781 54.840 0.123 0.000 0.765 12 L CB -2.392 39.720 42.059 0.089 0.000 1.519 12 L HN 0.912 nan 8.230 nan 0.000 0.842 13 G N 0.447 109.343 108.800 0.160 0.000 2.620 13 G HA2 -0.342 3.618 3.960 0.000 0.000 0.315 13 G HA3 -0.342 3.618 3.960 0.000 0.000 0.315 13 G C -0.777 174.293 174.900 0.284 0.000 1.179 13 G CA 0.351 45.558 45.100 0.178 0.000 0.971 13 G HN 0.379 nan 8.290 nan 0.000 0.544 14 P HA 0.042 nan 4.420 nan 0.000 0.225 14 P C 1.557 179.180 177.300 0.539 0.000 1.148 14 P CA 1.983 65.343 63.100 0.432 0.000 0.779 14 P CB -0.560 31.264 31.700 0.206 0.000 0.780 15 G N -0.198 108.802 108.800 0.333 0.000 3.234 15 G HA2 -0.105 3.855 3.960 0.000 0.000 0.221 15 G HA3 -0.105 3.855 3.960 0.000 0.000 0.221 15 G C 0.069 175.070 174.900 0.168 0.000 1.229 15 G CA -0.566 44.686 45.100 0.253 0.000 0.909 15 G HN 0.139 nan 8.290 nan 0.000 0.510 16 F N 1.611 121.562 119.950 0.002 0.000 2.439 16 F HA -0.061 4.467 4.527 0.000 0.000 0.417 16 F C 0.734 176.384 175.800 -0.250 0.000 0.957 16 F CA 0.713 58.604 58.000 -0.181 0.000 1.146 16 F CB 0.281 39.031 39.000 -0.416 0.000 0.911 16 F HN 0.339 nan 8.300 nan 0.000 0.531 17 D N 2.351 122.278 120.400 -0.788 0.000 3.059 17 D HA -0.268 4.372 4.640 0.000 0.000 0.220 17 D C 0.956 177.101 176.300 -0.258 0.000 1.169 17 D CA 1.347 54.983 54.000 -0.607 0.000 0.902 17 D CB -1.347 39.012 40.800 -0.736 0.000 1.116 17 D HN 0.487 nan 8.370 nan 0.000 0.417 18 S N -2.256 113.362 115.700 -0.136 0.000 3.325 18 S HA 0.182 4.652 4.470 0.000 0.000 0.254 18 S C 0.466 175.084 174.600 0.030 0.000 1.084 18 S CA 0.456 58.636 58.200 -0.032 0.000 0.786 18 S CB 0.463 63.665 63.200 0.003 0.000 0.849 18 S HN 0.342 nan 8.310 nan 0.000 0.483 19 C N 2.530 121.889 119.300 0.099 0.000 2.388 19 C HA 0.867 5.327 4.460 0.000 0.000 0.362 19 C C 0.780 175.881 174.990 0.185 0.000 1.266 19 C CA -0.426 58.721 59.018 0.216 0.000 2.028 19 C CB 0.097 28.095 27.740 0.430 0.000 2.440 19 C HN 0.672 nan 8.230 nan 0.000 0.547 20 G N 1.729 110.659 108.800 0.217 0.000 2.659 20 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 20 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 20 G C -2.021 173.023 174.900 0.240 0.000 1.369 20 G CA -0.334 44.864 45.100 0.163 0.000 0.937 20 G HN 0.631 nan 8.290 nan 0.000 0.485 21 L N 1.311 122.610 121.223 0.127 0.000 2.438 21 L HA 0.838 5.178 4.340 0.000 0.000 0.270 21 L C 0.218 177.086 176.870 -0.003 0.000 0.972 21 L CA -0.601 54.282 54.840 0.071 0.000 0.831 21 L CB 1.770 43.767 42.059 -0.105 0.000 1.273 21 L HN 0.902 nan 8.230 nan 0.000 0.405 22 A N 5.600 128.422 122.820 0.004 0.000 2.354 22 A HA 0.756 5.076 4.320 0.000 0.000 0.269 22 A C -0.875 176.663 177.584 -0.076 0.000 1.109 22 A CA -0.286 51.733 52.037 -0.030 0.000 0.800 22 A CB 0.234 19.234 19.000 -0.000 0.000 1.045 22 A HN 0.736 nan 8.150 nan 0.000 0.489 23 L N 0.651 121.796 121.223 -0.130 0.000 2.333 23 L HA 0.490 4.830 4.340 0.000 0.000 0.263 23 L C 0.738 177.424 176.870 -0.308 0.000 1.014 23 L CA -0.768 53.962 54.840 -0.182 0.000 0.820 23 L CB 2.364 44.312 42.059 -0.185 0.000 1.352 23 L HN 0.783 nan 8.230 nan 0.000 0.421 24 T N -0.111 114.268 114.554 -0.292 0.000 4.099 24 T HA 0.465 4.815 4.350 0.000 0.000 0.223 24 T C -0.221 174.104 174.700 -0.624 0.000 0.968 24 T CA -0.101 61.737 62.100 -0.436 0.000 0.966 24 T CB -0.910 67.918 68.868 -0.066 0.000 1.328 24 T HN 0.254 nan 8.240 nan 0.000 0.783 25 L N 1.862 122.585 121.223 -0.835 0.000 2.401 25 L HA 0.614 4.954 4.340 0.000 0.000 0.266 25 L C -1.313 175.163 176.870 -0.657 0.000 0.991 25 L CA -1.403 53.100 54.840 -0.561 0.000 0.818 25 L CB 2.277 44.179 42.059 -0.261 0.000 1.321 25 L HN 0.359 nan 8.230 nan 0.000 0.413 26 Y N 2.456 122.748 120.300 -0.013 0.000 2.512 26 Y HA 0.503 5.053 4.550 0.000 0.000 0.348 26 Y C -0.522 175.369 175.900 -0.015 0.000 0.990 26 Y CA -0.953 57.143 58.100 -0.007 0.000 1.033 26 Y CB 2.061 40.528 38.460 0.011 0.000 1.259 26 Y HN 0.267 nan 8.280 nan 0.000 0.461 27 L N 3.372 124.679 121.223 0.139 0.000 2.264 27 L HA 0.671 5.011 4.340 0.000 0.000 0.289 27 L C -0.129 176.785 176.870 0.072 0.000 1.044 27 L CA -0.222 54.654 54.840 0.059 0.000 0.807 27 L CB 0.632 42.691 42.059 0.000 0.000 1.192 27 L HN 0.738 nan 8.230 nan 0.000 0.425 28 T N 4.482 119.061 114.554 0.040 0.000 2.812 28 T HA 0.645 4.995 4.350 0.000 0.000 0.282 28 T C -0.513 174.164 174.700 -0.038 0.000 0.990 28 T CA -0.660 61.448 62.100 0.014 0.000 0.960 28 T CB 0.761 69.650 68.868 0.034 0.000 0.948 28 T HN 0.572 nan 8.240 nan 0.000 0.438 29 L N 2.794 123.971 121.223 -0.077 0.000 2.331 29 L HA 0.648 4.989 4.340 0.000 0.000 0.275 29 L C -0.586 176.201 176.870 -0.138 0.000 1.022 29 L CA -0.923 53.856 54.840 -0.102 0.000 0.812 29 L CB 1.866 43.861 42.059 -0.107 0.000 1.257 29 L HN 0.731 nan 8.230 nan 0.000 0.435 30 D N 2.979 123.303 120.400 -0.126 0.000 2.542 30 D HA 0.349 4.989 4.640 0.000 0.000 0.252 30 D C -0.715 175.508 176.300 -0.129 0.000 1.222 30 D CA -0.315 53.607 54.000 -0.130 0.000 0.895 30 D CB 1.185 41.933 40.800 -0.086 0.000 1.207 30 D HN 0.220 nan 8.370 nan 0.000 0.558 31 I N 3.370 123.866 120.570 -0.124 0.000 2.322 31 I HA 0.353 4.523 4.170 0.000 0.000 0.292 31 I C 1.493 177.598 176.117 -0.019 0.000 1.060 31 I CA -0.391 60.847 61.300 -0.103 0.000 1.309 31 I CB 1.296 39.198 38.000 -0.164 0.000 1.415 31 I HN 0.299 nan 8.210 nan 0.000 0.492 32 G N 4.301 113.122 108.800 0.035 0.000 2.494 32 G HA2 0.593 4.554 3.960 0.000 0.000 0.270 32 G HA3 0.593 4.554 3.960 0.000 0.000 0.270 32 G C 0.054 175.113 174.900 0.265 0.000 1.423 32 G CA -0.386 44.822 45.100 0.181 0.000 1.055 32 G HN 0.732 nan 8.290 nan 0.000 0.536 33 A N -1.080 121.856 122.820 0.194 0.000 2.327 33 A HA 0.473 4.794 4.320 0.000 0.000 0.255 33 A C 0.443 177.951 177.584 -0.128 0.000 1.099 33 A CA -0.123 51.957 52.037 0.072 0.000 0.801 33 A CB 0.056 19.066 19.000 0.016 0.000 1.062 33 A HN 0.650 nan 8.150 nan 0.000 0.496 34 E N -0.970 119.004 120.200 -0.378 0.000 2.425 34 E HA 0.448 4.798 4.350 0.000 0.000 0.258 34 E C 0.159 176.553 176.600 -0.344 0.000 1.151 34 E CA 1.012 57.025 56.400 -0.646 0.000 0.958 34 E CB 0.624 30.034 29.700 -0.484 0.000 0.968 34 E HN 0.954 nan 8.360 nan 0.000 0.451 35 A N 0.921 123.528 122.820 -0.354 0.000 2.540 35 A HA 0.174 4.494 4.320 0.000 0.000 0.291 35 A C -0.193 177.260 177.584 -0.218 0.000 1.083 35 A CA -0.345 51.560 52.037 -0.220 0.000 0.650 35 A CB 0.638 19.552 19.000 -0.142 0.000 1.292 35 A HN 0.730 nan 8.150 nan 0.000 0.435 36 D N 0.074 120.389 120.400 -0.141 0.000 2.219 36 D HA -0.012 4.628 4.640 0.000 0.000 0.205 36 D C 0.703 176.939 176.300 -0.107 0.000 0.970 36 D CA 1.742 55.677 54.000 -0.110 0.000 0.851 36 D CB -0.031 40.729 40.800 -0.068 0.000 0.943 36 D HN 0.957 nan 8.370 nan 0.000 0.488 37 S N -1.956 113.678 115.700 -0.110 0.000 2.579 37 S HA 0.476 4.946 4.470 0.000 0.000 0.272 37 S C -1.360 173.213 174.600 -0.045 0.000 1.141 37 S CA -1.191 56.983 58.200 -0.045 0.000 0.843 37 S CB 0.582 63.819 63.200 0.060 0.000 1.122 37 S HN 0.173 nan 8.310 nan 0.000 0.468 38 W N 1.271 122.643 121.300 0.120 0.000 2.238 38 W HA 0.593 5.253 4.660 0.000 0.000 0.321 38 W C -0.282 176.384 176.519 0.246 0.000 1.293 38 W CA 0.308 57.745 57.345 0.154 0.000 1.204 38 W CB 0.479 30.003 29.460 0.106 0.000 1.167 38 W HN 0.738 nan 8.180 nan 0.000 0.553 39 Y N 3.338 123.861 120.300 0.371 0.000 2.571 39 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 39 Y C -1.295 174.796 175.900 0.318 0.000 1.076 39 Y CA -1.945 56.345 58.100 0.317 0.000 1.029 39 Y CB 1.265 39.882 38.460 0.261 0.000 1.308 39 Y HN 0.284 nan 8.280 nan 0.000 0.461 40 I N 4.786 124.983 120.570 -0.621 0.000 2.500 40 I HA 0.240 4.410 4.170 0.000 0.000 0.286 40 I C -0.785 175.014 176.117 -0.530 0.000 1.063 40 I CA -0.821 60.236 61.300 -0.406 0.000 1.062 40 I CB 1.727 39.617 38.000 -0.184 0.000 1.223 40 I HN 0.516 nan 8.210 nan 0.000 0.435 41 E N 6.877 126.959 120.200 -0.196 0.000 2.217 41 E HA 0.203 4.553 4.350 0.000 0.000 0.279 41 E C -1.121 175.548 176.600 0.116 0.000 1.068 41 E CA 0.180 56.629 56.400 0.081 0.000 0.882 41 E CB 0.655 30.534 29.700 0.298 0.000 1.039 41 E HN 0.664 nan 8.360 nan 0.000 0.418 42 H N 1.463 120.591 119.070 0.096 0.000 2.948 42 H HA 0.480 5.037 4.556 0.000 0.000 0.315 42 H C -1.338 174.038 175.328 0.080 0.000 1.360 42 H CA -0.872 55.184 56.048 0.013 0.000 1.125 42 H CB 0.626 30.301 29.762 -0.146 0.000 1.844 42 H HN 0.239 nan 8.280 nan 0.000 0.529 49 P HA 0.067 nan 4.420 nan 0.000 0.265 49 P C 0.081 177.402 177.300 0.034 0.000 1.187 49 P CA 0.097 63.240 63.100 0.072 0.000 0.766 49 P CB 0.455 32.174 31.700 0.032 0.000 0.820 50 H N 0.367 119.502 119.070 0.109 0.000 2.551 50 H HA 0.052 4.608 4.556 0.000 0.000 0.271 50 H C 0.469 175.838 175.328 0.069 0.000 0.984 50 H CA 0.310 56.384 56.048 0.042 0.000 1.164 50 H CB 0.556 30.360 29.762 0.070 0.000 1.437 50 H HN 0.575 nan 8.280 nan 0.000 0.550 51 D N -0.565 119.965 120.400 0.216 0.000 2.712 51 D HA -0.055 4.585 4.640 0.000 0.000 0.252 51 D C 1.238 177.611 176.300 0.121 0.000 1.123 51 D CA -0.514 53.627 54.000 0.235 0.000 1.109 51 D CB 0.225 41.170 40.800 0.242 0.000 1.313 51 D HN 0.219 nan 8.370 nan 0.000 0.629 52 E N -0.642 119.641 120.200 0.139 0.000 2.284 52 E HA -0.280 4.071 4.350 0.000 0.000 0.200 52 E C 1.190 177.748 176.600 -0.069 0.000 1.008 52 E CA 1.947 58.340 56.400 -0.010 0.000 0.829 52 E CB -0.803 28.951 29.700 0.090 0.000 0.744 52 E HN 0.547 nan 8.360 nan 0.000 0.491 53 T N -1.100 113.448 114.554 -0.010 0.000 3.055 53 T HA -0.096 4.255 4.350 0.000 0.000 0.265 53 T C 1.010 175.675 174.700 -0.058 0.000 1.111 53 T CA 0.180 62.265 62.100 -0.024 0.000 1.118 53 T CB -0.348 68.527 68.868 0.012 0.000 0.909 53 T HN 0.097 nan 8.240 nan 0.000 0.501 54 N N 1.582 120.236 118.700 -0.075 0.000 2.412 54 N HA -0.026 4.714 4.740 0.000 0.000 0.254 54 N C 1.453 176.876 175.510 -0.145 0.000 1.232 54 N CA 0.112 53.094 53.050 -0.113 0.000 0.880 54 N CB 1.348 39.754 38.487 -0.135 0.000 1.076 54 N HN 0.021 nan 8.380 nan 0.000 0.458 55 V N 5.465 125.300 119.914 -0.132 0.000 2.282 55 V HA -0.297 3.823 4.120 0.000 0.000 0.249 55 V C 2.319 178.319 176.094 -0.157 0.000 1.057 55 V CA 1.726 63.949 62.300 -0.129 0.000 1.032 55 V CB -0.603 31.152 31.823 -0.113 0.000 0.645 55 V HN 0.674 nan 8.190 nan 0.000 0.447 56 I N -0.176 120.290 120.570 -0.174 0.000 2.151 56 I HA -0.295 3.875 4.170 0.000 0.000 0.243 56 I C 2.310 178.268 176.117 -0.265 0.000 1.080 56 I CA 2.097 63.281 61.300 -0.193 0.000 1.339 56 I CB -0.437 37.451 38.000 -0.186 0.000 1.039 56 I HN 0.235 nan 8.210 nan 0.000 0.409 57 I N 0.185 120.550 120.570 -0.342 0.000 2.286 57 I HA -0.204 3.966 4.170 0.000 0.000 0.245 57 I C 2.453 178.321 176.117 -0.414 0.000 1.104 57 I CA 1.237 62.205 61.300 -0.555 0.000 1.397 57 I CB -0.493 37.071 38.000 -0.727 0.000 1.072 57 I HN 0.188 nan 8.210 nan 0.000 0.417 58 E N 0.534 120.573 120.200 -0.268 0.000 2.118 58 E HA -0.208 4.143 4.350 0.000 0.000 0.195 58 E C 2.131 178.637 176.600 -0.157 0.000 0.992 58 E CA 1.948 58.240 56.400 -0.180 0.000 0.804 58 E CB -0.326 29.299 29.700 -0.124 0.000 0.741 58 E HN 0.500 nan 8.360 nan 0.000 0.458 59 T N 0.951 115.408 114.554 -0.162 0.000 2.737 59 T HA -0.092 4.258 4.350 0.000 0.000 0.265 59 T C 2.059 176.682 174.700 -0.129 0.000 1.038 59 T CA 1.150 63.172 62.100 -0.130 0.000 1.144 59 T CB -0.216 68.578 68.868 -0.124 0.000 0.866 59 T HN 0.265 nan 8.240 nan 0.000 0.434 60 A N 1.551 124.267 122.820 -0.174 0.000 1.858 60 A HA 0.004 4.324 4.320 0.000 0.000 0.216 60 A C 2.305 179.828 177.584 -0.102 0.000 1.190 60 A CA 1.256 53.205 52.037 -0.147 0.000 0.617 60 A CB -0.984 17.887 19.000 -0.214 0.000 0.827 60 A HN 0.466 nan 8.150 nan 0.000 0.443 61 L N -0.168 120.971 121.223 -0.139 0.000 2.127 61 L HA -0.216 4.125 4.340 0.000 0.000 0.211 61 L C 2.252 179.099 176.870 -0.039 0.000 1.089 61 L CA 1.092 55.895 54.840 -0.062 0.000 0.757 61 L CB -0.694 41.315 42.059 -0.082 0.000 0.899 61 L HN 0.394 nan 8.230 nan 0.000 0.434 62 N N 0.030 118.693 118.700 -0.061 0.000 2.223 62 N HA -0.139 4.601 4.740 0.000 0.000 0.185 62 N C 1.810 177.300 175.510 -0.033 0.000 1.016 62 N CA 1.264 54.288 53.050 -0.044 0.000 0.863 62 N CB -0.077 38.377 38.487 -0.055 0.000 0.983 62 N HN 0.226 nan 8.380 nan 0.000 0.429 63 L N -0.068 121.133 121.223 -0.036 0.000 2.127 63 L HA 0.148 4.489 4.340 0.000 0.000 0.203 63 L C 0.677 177.544 176.870 -0.006 0.000 1.080 63 L CA 0.713 55.539 54.840 -0.024 0.000 0.768 63 L CB -0.091 41.950 42.059 -0.030 0.000 0.924 63 L HN -0.031 nan 8.230 nan 0.000 0.444 64 A N -1.497 121.326 122.820 0.005 0.000 2.702 64 A HA 0.561 4.881 4.320 0.000 0.000 0.305 64 A C -2.089 175.524 177.584 0.049 0.000 1.213 64 A CA -0.888 51.166 52.037 0.029 0.000 0.745 64 A CB 0.438 19.463 19.000 0.042 0.000 1.161 64 A HN -0.047 nan 8.150 nan 0.000 0.445 65 P HA -0.087 nan 4.420 nan 0.000 0.220 65 P C 0.622 177.974 177.300 0.086 0.000 1.148 65 P CA 1.334 64.466 63.100 0.052 0.000 0.803 65 P CB 0.084 31.805 31.700 0.034 0.000 0.782 66 N N -1.136 117.613 118.700 0.081 0.000 2.268 66 N HA 0.120 4.860 4.740 0.000 0.000 0.204 66 N C -0.136 175.440 175.510 0.110 0.000 1.124 66 N CA -0.302 52.798 53.050 0.084 0.000 0.838 66 N CB -0.230 38.289 38.487 0.054 0.000 0.994 66 N HN 0.090 nan 8.380 nan 0.000 0.489 67 L N 1.576 122.900 121.223 0.168 0.000 2.578 67 L HA -0.033 4.307 4.340 0.000 0.000 0.279 67 L C 0.471 177.452 176.870 0.185 0.000 1.227 67 L CA 0.370 55.348 54.840 0.230 0.000 0.900 67 L CB 0.017 42.320 42.059 0.406 0.000 1.144 67 L HN 0.159 nan 8.230 nan 0.000 0.496 68 T N 5.196 119.801 114.554 0.085 0.000 2.829 68 T HA 0.122 4.472 4.350 0.000 0.000 0.293 68 T C -2.059 172.469 174.700 -0.288 0.000 0.970 68 T CA -0.795 61.262 62.100 -0.072 0.000 1.168 68 T CB 0.472 69.285 68.868 -0.093 0.000 0.911 68 T HN 0.364 nan 8.240 nan 0.000 0.535 69 P HA 0.110 nan 4.420 nan 0.000 0.269 69 P C -0.137 176.523 177.300 -1.066 0.000 1.217 69 P CA 0.099 62.326 63.100 -1.454 0.000 0.783 69 P CB 0.474 31.567 31.700 -1.011 0.000 0.898 70 H N -0.143 118.215 119.070 -1.187 0.000 2.980 70 H HA 0.207 4.763 4.556 0.000 0.000 0.367 70 H C -0.553 174.739 175.328 -0.060 0.000 1.206 70 H CA -0.389 55.414 56.048 -0.408 0.000 1.126 70 H CB 1.796 31.425 29.762 -0.223 0.000 1.838 70 H HN 0.590 nan 8.280 nan 0.000 0.552 71 H N 2.352 121.496 119.070 0.123 0.000 2.487 71 H HA 0.395 4.952 4.556 0.000 0.000 0.333 71 H C -1.329 174.122 175.328 0.205 0.000 1.114 71 H CA -0.355 55.815 56.048 0.203 0.000 1.310 71 H CB 0.945 30.811 29.762 0.173 0.000 1.462 71 H HN 0.265 nan 8.280 nan 0.000 0.516 72 L N 3.835 124.737 121.223 -0.535 0.000 2.376 72 L HA 0.355 4.695 4.340 0.000 0.000 0.258 72 L C -0.837 175.755 176.870 -0.463 0.000 1.013 72 L CA -0.848 53.733 54.840 -0.432 0.000 0.822 72 L CB 2.291 44.284 42.059 -0.110 0.000 1.388 72 L HN 0.404 nan 8.230 nan 0.000 0.413 73 V N 1.800 121.560 119.914 -0.257 0.000 2.540 73 V HA 0.629 4.749 4.120 0.000 0.000 0.302 73 V C -0.428 175.627 176.094 -0.065 0.000 1.035 73 V CA -0.501 61.742 62.300 -0.095 0.000 0.873 73 V CB 1.805 33.618 31.823 -0.017 0.000 0.992 73 V HN 0.743 nan 8.190 nan 0.000 0.428 74 M N 3.430 123.014 119.600 -0.027 0.000 2.259 74 M HA 0.552 5.032 4.480 0.000 0.000 0.304 74 M C -1.142 175.157 176.300 -0.002 0.000 1.019 74 M CA -0.042 55.234 55.300 -0.040 0.000 0.922 74 M CB 2.114 34.658 32.600 -0.094 0.000 1.600 74 M HN 0.744 nan 8.290 nan 0.000 0.433 75 T N 3.316 117.867 114.554 -0.006 0.000 2.824 75 T HA 0.521 4.872 4.350 0.000 0.000 0.282 75 T C -1.640 173.066 174.700 0.009 0.000 0.993 75 T CA -0.423 61.686 62.100 0.016 0.000 0.967 75 T CB 1.288 70.174 68.868 0.030 0.000 0.960 75 T HN 0.781 nan 8.240 nan 0.000 0.441 76 C N 3.929 123.233 119.300 0.007 0.000 2.620 76 C HA 0.409 4.869 4.460 0.000 0.000 0.356 76 C C 0.390 175.383 174.990 0.006 0.000 1.082 76 C CA -0.843 58.175 59.018 -0.000 0.000 1.293 76 C CB -0.579 27.133 27.740 -0.048 0.000 1.836 76 C HN 1.060 nan 8.230 nan 0.000 0.453 77 D N 3.619 124.032 120.400 0.022 0.000 2.328 77 D HA 0.184 4.824 4.640 0.000 0.000 0.221 77 D C 0.189 176.475 176.300 -0.024 0.000 1.072 77 D CA -0.022 53.981 54.000 0.006 0.000 0.850 77 D CB 0.029 40.842 40.800 0.022 0.000 0.922 77 D HN 0.604 nan 8.370 nan 0.000 0.516 78 I N 1.392 121.942 120.570 -0.033 0.000 2.379 78 I HA 0.226 4.396 4.170 0.000 0.000 0.290 78 I C -2.124 173.968 176.117 -0.042 0.000 1.063 78 I CA -2.114 59.156 61.300 -0.050 0.000 1.351 78 I CB 0.511 38.478 38.000 -0.056 0.000 1.410 78 I HN -0.277 nan 8.210 nan 0.000 0.505 79 P HA 0.184 nan 4.420 nan 0.000 0.271 79 P C -2.449 174.833 177.300 -0.030 0.000 1.216 79 P CA -0.979 62.102 63.100 -0.033 0.000 0.771 79 P CB 0.051 31.731 31.700 -0.033 0.000 0.864 80 P HA 0.161 nan 4.420 nan 0.000 0.274 80 P C -0.313 176.978 177.300 -0.015 0.000 1.231 80 P CA -0.020 63.064 63.100 -0.027 0.000 0.790 80 P CB 0.310 31.993 31.700 -0.028 0.000 0.951 81 A N 1.271 124.085 122.820 -0.011 0.000 2.640 81 A HA -0.233 4.087 4.320 0.000 0.000 0.300 81 A C 0.987 178.574 177.584 0.005 0.000 1.499 81 A CA 1.081 53.118 52.037 -0.000 0.000 0.759 81 A CB -2.271 16.730 19.000 0.002 0.000 1.048 81 A HN 0.536 nan 8.150 nan 0.000 0.450 82 R N -1.068 119.434 120.500 0.002 0.000 2.549 82 R HA 0.419 4.759 4.340 0.000 0.000 0.361 82 R C 1.372 177.681 176.300 0.014 0.000 0.969 82 R CA 1.353 57.458 56.100 0.008 0.000 1.158 82 R CB 0.198 30.496 30.300 -0.003 0.000 1.456 82 R HN 1.899 nan 8.270 nan 0.000 0.540 83 G N 0.674 109.481 108.800 0.013 0.000 2.147 83 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 83 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 83 G C 0.224 175.128 174.900 0.006 0.000 1.005 83 G CA 0.382 45.492 45.100 0.017 0.000 0.713 83 G HN 0.317 nan 8.290 nan 0.000 0.515 84 L N -0.195 121.023 121.223 -0.009 0.000 3.014 84 L HA 0.465 4.805 4.340 0.000 0.000 0.263 84 L C 1.821 178.671 176.870 -0.033 0.000 1.207 84 L CA 0.382 55.206 54.840 -0.027 0.000 1.017 84 L CB 0.354 42.387 42.059 -0.043 0.000 1.360 84 L HN 0.908 nan 8.230 nan 0.000 0.560 85 G N -0.242 108.547 108.800 -0.018 0.000 2.198 85 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 85 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 85 G C 0.914 175.795 174.900 -0.033 0.000 1.042 85 G CA 0.556 45.645 45.100 -0.019 0.000 0.791 85 G HN 0.352 nan 8.290 nan 0.000 0.502 86 S N 0.109 115.788 115.700 -0.035 0.000 2.359 86 S HA -0.208 4.263 4.470 0.000 0.000 0.222 86 S C 2.604 177.173 174.600 -0.052 0.000 1.038 86 S CA 2.239 60.411 58.200 -0.047 0.000 1.051 86 S CB -0.373 62.799 63.200 -0.046 0.000 0.944 86 S HN 1.266 nan 8.310 nan 0.000 0.433 87 S N 1.061 116.735 115.700 -0.044 0.000 2.368 87 S HA -0.112 4.359 4.470 0.000 0.000 0.224 87 S C 2.075 176.640 174.600 -0.058 0.000 1.029 87 S CA 1.690 59.860 58.200 -0.051 0.000 0.988 87 S CB -0.619 62.560 63.200 -0.035 0.000 0.838 87 S HN 0.481 nan 8.310 nan 0.000 0.462 88 S N 1.180 116.853 115.700 -0.046 0.000 2.370 88 S HA -0.050 4.420 4.470 0.000 0.000 0.226 88 S C 2.111 176.675 174.600 -0.060 0.000 1.033 88 S CA 1.602 59.769 58.200 -0.056 0.000 1.011 88 S CB -0.971 62.208 63.200 -0.035 0.000 0.852 88 S HN 0.779 nan 8.310 nan 0.000 0.457 89 A N 1.207 123.996 122.820 -0.052 0.000 1.930 89 A HA 0.296 4.617 4.320 0.000 0.000 0.217 89 A C 2.488 180.037 177.584 -0.059 0.000 1.175 89 A CA 1.750 53.759 52.037 -0.046 0.000 0.627 89 A CB -1.335 17.643 19.000 -0.037 0.000 0.815 89 A HN 0.834 nan 8.150 nan 0.000 0.443 90 A N -0.602 122.173 122.820 -0.075 0.000 1.898 90 A HA 0.033 4.353 4.320 0.000 0.000 0.216 90 A C 2.218 179.743 177.584 -0.098 0.000 1.181 90 A CA 1.668 53.649 52.037 -0.094 0.000 0.620 90 A CB -0.872 18.063 19.000 -0.108 0.000 0.819 90 A HN 0.346 nan 8.150 nan 0.000 0.442 91 V N -0.316 119.542 119.914 -0.093 0.000 2.343 91 V HA -0.223 3.897 4.120 0.000 0.000 0.247 91 V C 2.592 178.633 176.094 -0.089 0.000 1.051 91 V CA 1.993 64.235 62.300 -0.097 0.000 1.036 91 V CB -0.645 31.118 31.823 -0.100 0.000 0.654 91 V HN 0.372 nan 8.190 nan 0.000 0.451 92 V N 0.278 120.145 119.914 -0.078 0.000 2.343 92 V HA -0.259 3.861 4.120 0.000 0.000 0.247 92 V C 2.699 178.756 176.094 -0.062 0.000 1.051 92 V CA 1.953 64.213 62.300 -0.066 0.000 1.036 92 V CB -1.146 30.644 31.823 -0.055 0.000 0.654 92 V HN 0.565 nan 8.190 nan 0.000 0.451 93 A N 0.603 123.384 122.820 -0.065 0.000 1.908 93 A HA -0.135 4.185 4.320 0.000 0.000 0.218 93 A C 2.434 179.966 177.584 -0.086 0.000 1.181 93 A CA 2.062 54.058 52.037 -0.069 0.000 0.627 93 A CB -1.259 17.696 19.000 -0.075 0.000 0.818 93 A HN 0.534 nan 8.150 nan 0.000 0.445 94 G N -0.055 108.683 108.800 -0.104 0.000 2.418 94 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 94 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 94 G C 1.525 176.366 174.900 -0.098 0.000 1.158 94 G CA 1.108 46.134 45.100 -0.123 0.000 0.771 94 G HN 0.493 nan 8.290 nan 0.000 0.545 95 I N 0.449 120.970 120.570 -0.081 0.000 2.179 95 I HA -0.139 4.031 4.170 0.000 0.000 0.242 95 I C 2.785 178.871 176.117 -0.052 0.000 1.088 95 I CA 1.048 62.309 61.300 -0.064 0.000 1.357 95 I CB -0.185 37.779 38.000 -0.060 0.000 1.051 95 I HN 0.082 nan 8.210 nan 0.000 0.409 96 E N 0.621 120.790 120.200 -0.051 0.000 2.058 96 E HA -0.252 4.099 4.350 0.000 0.000 0.194 96 E C 2.135 178.706 176.600 -0.048 0.000 0.997 96 E CA 1.211 57.585 56.400 -0.043 0.000 0.801 96 E CB -0.666 29.010 29.700 -0.040 0.000 0.746 96 E HN 0.276 nan 8.360 nan 0.000 0.450 97 L N 0.831 122.017 121.223 -0.061 0.000 1.997 97 L HA -0.241 4.099 4.340 0.000 0.000 0.216 97 L C 2.206 179.060 176.870 -0.026 0.000 1.074 97 L CA 2.449 57.255 54.840 -0.056 0.000 0.763 97 L CB -0.900 41.113 42.059 -0.077 0.000 0.890 97 L HN 0.116 nan 8.230 nan 0.000 0.434 98 A N -1.259 121.544 122.820 -0.027 0.000 1.898 98 A HA -0.197 4.123 4.320 0.000 0.000 0.214 98 A C 2.149 179.732 177.584 -0.001 0.000 1.183 98 A CA 1.406 53.442 52.037 -0.002 0.000 0.622 98 A CB -0.865 18.125 19.000 -0.017 0.000 0.824 98 A HN 0.584 nan 8.150 nan 0.000 0.444 99 N N -0.578 118.114 118.700 -0.014 0.000 2.137 99 N HA -0.135 4.605 4.740 0.000 0.000 0.190 99 N C 1.646 177.152 175.510 -0.006 0.000 1.017 99 N CA 2.430 55.474 53.050 -0.011 0.000 0.859 99 N CB -0.279 38.199 38.487 -0.016 0.000 1.002 99 N HN 0.377 nan 8.380 nan 0.000 0.428 100 T N -0.113 114.433 114.554 -0.013 0.000 2.837 100 T HA 0.141 4.492 4.350 0.000 0.000 0.248 100 T C 1.783 176.479 174.700 -0.006 0.000 1.033 100 T CA 0.587 62.677 62.100 -0.015 0.000 1.150 100 T CB -0.167 68.680 68.868 -0.034 0.000 0.865 100 T HN 0.106 nan 8.240 nan 0.000 0.425 101 L N 0.811 122.032 121.223 -0.004 0.000 2.127 101 L HA -0.036 4.304 4.340 0.000 0.000 0.211 101 L C 2.469 179.366 176.870 0.045 0.000 1.089 101 L CA 1.273 56.126 54.840 0.022 0.000 0.757 101 L CB -0.427 41.656 42.059 0.041 0.000 0.899 101 L HN 0.229 nan 8.230 nan 0.000 0.434 102 A N -1.286 121.558 122.820 0.040 0.000 2.348 102 A HA 0.092 4.412 4.320 0.000 0.000 0.224 102 A C 0.610 178.207 177.584 0.023 0.000 1.227 102 A CA -0.227 51.832 52.037 0.038 0.000 0.885 102 A CB -0.043 18.982 19.000 0.041 0.000 0.933 102 A HN 0.448 nan 8.150 nan 0.000 0.506 103 E N -0.668 119.542 120.200 0.016 0.000 2.271 103 E HA -0.213 4.137 4.350 0.000 0.000 0.223 103 E C 0.285 176.890 176.600 0.008 0.000 1.223 103 E CA 0.462 56.868 56.400 0.010 0.000 0.704 103 E CB -2.084 27.624 29.700 0.012 0.000 1.194 103 E HN 0.678 nan 8.360 nan 0.000 0.375 104 L N 0.041 121.267 121.223 0.005 0.000 2.291 104 L HA -0.047 4.294 4.340 0.000 0.000 0.214 104 L C 1.168 178.038 176.870 0.000 0.000 1.120 104 L CA 0.658 55.499 54.840 0.002 0.000 0.799 104 L CB -0.262 41.797 42.059 -0.001 0.000 0.925 104 L HN 0.344 nan 8.230 nan 0.000 0.446 105 N N 1.185 119.886 118.700 0.001 0.000 2.699 105 N HA -0.224 4.517 4.740 0.000 0.000 0.256 105 N C -0.380 175.129 175.510 -0.001 0.000 0.993 105 N CA 0.415 53.465 53.050 0.001 0.000 0.759 105 N CB -1.146 37.343 38.487 0.002 0.000 0.906 105 N HN 0.241 nan 8.380 nan 0.000 0.541 106 L N 0.527 121.748 121.223 -0.004 0.000 2.453 106 L HA 0.110 4.450 4.340 0.000 0.000 0.272 106 L C 1.263 178.131 176.870 -0.003 0.000 1.182 106 L CA -0.232 54.604 54.840 -0.006 0.000 0.858 106 L CB 0.541 42.593 42.059 -0.011 0.000 1.120 106 L HN 0.446 nan 8.230 nan 0.000 0.474 107 S N 2.422 118.122 115.700 -0.001 0.000 2.584 107 S HA 0.084 4.554 4.470 0.000 0.000 0.270 107 S C 1.004 175.607 174.600 0.004 0.000 1.346 107 S CA -0.542 57.660 58.200 0.004 0.000 1.018 107 S CB 1.064 64.268 63.200 0.007 0.000 0.899 107 S HN 0.770 nan 8.310 nan 0.000 0.542 108 K N 1.130 121.536 120.400 0.010 0.000 2.097 108 K HA -0.195 4.125 4.320 0.000 0.000 0.206 108 K C 1.338 177.948 176.600 0.017 0.000 1.049 108 K CA 1.786 58.075 56.287 0.004 0.000 0.933 108 K CB -0.551 31.952 32.500 0.005 0.000 0.717 108 K HN 0.657 nan 8.250 nan 0.000 0.442 109 E N 1.388 121.622 120.200 0.057 0.000 2.097 109 E HA -0.179 4.171 4.350 0.000 0.000 0.196 109 E C 2.079 178.710 176.600 0.052 0.000 1.000 109 E CA 1.450 57.915 56.400 0.110 0.000 0.804 109 E CB -0.112 29.640 29.700 0.086 0.000 0.740 109 E HN 0.352 nan 8.360 nan 0.000 0.454 110 E N 0.900 121.109 120.200 0.016 0.000 2.051 110 E HA -0.150 4.200 4.350 0.000 0.000 0.192 110 E C 1.903 178.491 176.600 -0.019 0.000 0.991 110 E CA 1.043 57.440 56.400 -0.005 0.000 0.799 110 E CB -0.135 29.559 29.700 -0.010 0.000 0.748 110 E HN 0.307 nan 8.360 nan 0.000 0.449 111 K N 0.387 120.773 120.400 -0.024 0.000 2.097 111 K HA -0.084 4.236 4.320 0.000 0.000 0.206 111 K C 2.268 178.833 176.600 -0.059 0.000 1.049 111 K CA 1.085 57.347 56.287 -0.041 0.000 0.933 111 K CB -0.132 32.344 32.500 -0.040 0.000 0.717 111 K HN -0.052 nan 8.250 nan 0.000 0.442 112 V N 1.520 121.393 119.914 -0.069 0.000 2.261 112 V HA -0.261 3.859 4.120 0.000 0.000 0.246 112 V C 2.467 178.519 176.094 -0.070 0.000 1.047 112 V CA 1.748 63.983 62.300 -0.108 0.000 1.015 112 V CB -0.535 31.162 31.823 -0.210 0.000 0.642 112 V HN 0.339 nan 8.190 nan 0.000 0.446 113 R N -0.072 120.411 120.500 -0.028 0.000 2.094 113 R HA -0.205 4.135 4.340 0.000 0.000 0.239 113 R C 2.288 178.556 176.300 -0.052 0.000 1.137 113 R CA 2.291 58.372 56.100 -0.033 0.000 0.943 113 R CB -0.428 29.855 30.300 -0.028 0.000 0.850 113 R HN 0.481 nan 8.270 nan 0.000 0.433 114 I N 0.655 121.195 120.570 -0.051 0.000 2.127 114 I HA -0.280 3.890 4.170 0.000 0.000 0.241 114 I C 2.675 178.748 176.117 -0.073 0.000 1.075 114 I CA 1.445 62.711 61.300 -0.057 0.000 1.334 114 I CB -0.454 37.516 38.000 -0.051 0.000 1.040 114 I HN 0.327 nan 8.210 nan 0.000 0.405 115 A N 0.732 123.503 122.820 -0.082 0.000 1.883 115 A HA -0.236 4.084 4.320 0.000 0.000 0.217 115 A C 2.541 180.051 177.584 -0.123 0.000 1.186 115 A CA 2.182 54.158 52.037 -0.101 0.000 0.624 115 A CB -1.034 17.905 19.000 -0.102 0.000 0.822 115 A HN 0.456 nan 8.150 nan 0.000 0.444 116 A N -0.592 122.158 122.820 -0.116 0.000 1.883 116 A HA -0.216 4.104 4.320 0.000 0.000 0.217 116 A C 2.019 179.530 177.584 -0.122 0.000 1.186 116 A CA 1.961 53.922 52.037 -0.126 0.000 0.624 116 A CB -0.660 18.288 19.000 -0.085 0.000 0.822 116 A HN 0.667 nan 8.150 nan 0.000 0.444 117 E N -0.359 119.785 120.200 -0.092 0.000 2.097 117 E HA -0.206 4.144 4.350 0.000 0.000 0.196 117 E C 1.813 178.359 176.600 -0.090 0.000 1.000 117 E CA 1.545 57.897 56.400 -0.079 0.000 0.804 117 E CB -0.252 29.410 29.700 -0.063 0.000 0.740 117 E HN 0.686 nan 8.360 nan 0.000 0.454 118 I N 0.829 121.339 120.570 -0.100 0.000 2.315 118 I HA -0.210 3.960 4.170 0.000 0.000 0.248 118 I C 2.183 178.220 176.117 -0.134 0.000 1.117 118 I CA 0.984 62.222 61.300 -0.103 0.000 1.404 118 I CB -0.071 37.868 38.000 -0.101 0.000 1.071 118 I HN 0.070 nan 8.210 nan 0.000 0.419 119 E N 0.080 120.163 120.200 -0.195 0.000 2.400 119 E HA 0.049 4.399 4.350 0.000 0.000 0.195 119 E C 1.807 178.178 176.600 -0.382 0.000 1.012 119 E CA 0.834 57.043 56.400 -0.317 0.000 0.875 119 E CB 0.515 29.951 29.700 -0.440 0.000 0.859 119 E HN 0.543 nan 8.360 nan 0.000 0.498 120 G N 1.998 110.659 108.800 -0.231 0.000 2.383 120 G HA2 -0.248 3.712 3.960 0.000 0.000 0.229 120 G HA3 -0.248 3.712 3.960 0.000 0.000 0.229 120 G C 0.383 175.239 174.900 -0.074 0.000 1.089 120 G CA 0.634 45.665 45.100 -0.115 0.000 0.640 120 G HN 0.483 nan 8.290 nan 0.000 0.510 121 H N -0.555 118.470 119.070 -0.076 0.000 2.717 121 H HA 0.640 5.196 4.556 0.000 0.000 0.366 121 H C -2.441 172.834 175.328 -0.088 0.000 1.132 121 H CA -1.507 54.485 56.048 -0.094 0.000 1.180 121 H CB 2.333 32.017 29.762 -0.131 0.000 1.678 121 H HN 0.160 nan 8.280 nan 0.000 0.537 122 P HA -0.010 nan 4.420 nan 0.000 0.251 122 P C 0.541 177.832 177.300 -0.014 0.000 1.223 122 P CA 0.321 63.404 63.100 -0.029 0.000 0.796 122 P CB 0.451 32.142 31.700 -0.015 0.000 1.068 123 D N 0.265 120.691 120.400 0.043 0.000 2.183 123 D HA -0.133 4.507 4.640 0.000 0.000 0.203 123 D C 1.066 177.380 176.300 0.023 0.000 0.969 123 D CA 0.892 54.899 54.000 0.012 0.000 0.842 123 D CB -0.683 40.092 40.800 -0.042 0.000 0.957 123 D HN 0.183 nan 8.370 nan 0.000 0.484 124 N N 0.632 119.369 118.700 0.061 0.000 2.251 124 N HA -0.073 4.667 4.740 0.000 0.000 0.181 124 N C 2.176 177.671 175.510 -0.025 0.000 1.019 124 N CA 1.332 54.396 53.050 0.022 0.000 0.862 124 N CB 0.009 38.520 38.487 0.040 0.000 0.992 124 N HN 0.182 nan 8.380 nan 0.000 0.429 125 V N -1.513 118.370 119.914 -0.052 0.000 2.591 125 V HA 0.136 4.256 4.120 0.000 0.000 0.249 125 V C 2.112 178.135 176.094 -0.120 0.000 1.053 125 V CA 1.347 63.594 62.300 -0.088 0.000 1.068 125 V CB -1.118 30.639 31.823 -0.111 0.000 0.689 125 V HN 0.202 nan 8.190 nan 0.000 0.462 126 A N 1.908 124.634 122.820 -0.157 0.000 1.877 126 A HA -0.018 4.302 4.320 0.000 0.000 0.216 126 A C 0.936 178.405 177.584 -0.192 0.000 1.186 126 A CA 2.105 53.984 52.037 -0.265 0.000 0.620 126 A CB -1.959 16.808 19.000 -0.387 0.000 0.822 126 A HN 0.639 nan 8.150 nan 0.000 0.443 127 P HA -0.050 nan 4.420 nan 0.000 0.219 127 P C 1.496 178.773 177.300 -0.037 0.000 1.150 127 P CA 1.714 64.787 63.100 -0.046 0.000 0.814 127 P CB -0.153 31.553 31.700 0.009 0.000 0.787 128 A N -0.130 122.662 122.820 -0.046 0.000 1.972 128 A HA -0.087 4.233 4.320 0.000 0.000 0.219 128 A C 2.344 179.910 177.584 -0.030 0.000 1.169 128 A CA 1.653 53.672 52.037 -0.031 0.000 0.635 128 A CB -1.483 17.495 19.000 -0.038 0.000 0.810 128 A HN 0.084 nan 8.150 nan 0.000 0.446 129 V N -0.657 119.221 119.914 -0.061 0.000 2.446 129 V HA -0.068 4.052 4.120 0.000 0.000 0.244 129 V C 2.300 178.366 176.094 -0.046 0.000 1.039 129 V CA 1.532 63.797 62.300 -0.058 0.000 1.045 129 V CB -0.466 31.302 31.823 -0.092 0.000 0.681 129 V HN 0.526 nan 8.190 nan 0.000 0.459 130 L N -0.360 120.822 121.223 -0.068 0.000 2.416 130 L HA 0.465 4.805 4.340 0.000 0.000 0.216 130 L C 1.208 178.076 176.870 -0.003 0.000 1.098 130 L CA 0.722 55.532 54.840 -0.050 0.000 0.840 130 L CB -0.402 41.593 42.059 -0.106 0.000 0.981 130 L HN 0.534 nan 8.230 nan 0.000 0.462 131 G N 0.446 109.251 108.800 0.009 0.000 2.814 131 G HA2 -0.249 3.712 3.960 0.000 0.000 0.677 131 G HA3 -0.249 3.712 3.960 0.000 0.000 0.677 131 G C 0.054 174.998 174.900 0.074 0.000 1.429 131 G CA -0.203 44.924 45.100 0.044 0.000 0.868 131 G HN 0.296 nan 8.290 nan 0.000 0.553 132 N N -1.838 116.925 118.700 0.105 0.000 1.192 132 N HA -0.237 4.503 4.740 0.000 0.000 0.127 132 N C -0.073 175.591 175.510 0.256 0.000 0.811 132 N CA 2.190 55.348 53.050 0.179 0.000 0.897 132 N CB -0.950 37.664 38.487 0.211 0.000 1.110 132 N HN 1.763 nan 8.380 nan 0.000 0.573 133 W N 2.263 123.637 121.300 0.123 0.000 2.529 133 W HA 0.662 5.322 4.660 0.000 0.000 0.321 133 W C -1.051 175.549 176.519 0.135 0.000 1.047 133 W CA -0.564 56.869 57.345 0.146 0.000 1.216 133 W CB 0.684 30.337 29.460 0.322 0.000 1.357 133 W HN 0.273 nan 8.180 nan 0.000 0.489 134 V N 6.962 126.832 119.914 -0.074 0.000 2.531 134 V HA 0.408 4.528 4.120 0.000 0.000 0.301 134 V C -0.686 175.227 176.094 -0.301 0.000 1.034 134 V CA -1.137 61.037 62.300 -0.211 0.000 0.865 134 V CB 1.520 33.275 31.823 -0.112 0.000 0.995 134 V HN 0.285 nan 8.190 nan 0.000 0.424 135 V N 4.272 123.978 119.914 -0.347 0.000 2.350 135 V HA 0.806 4.927 4.120 0.000 0.000 0.276 135 V C 0.728 176.810 176.094 -0.020 0.000 1.028 135 V CA 0.074 62.251 62.300 -0.205 0.000 0.860 135 V CB 1.221 32.877 31.823 -0.278 0.000 0.990 135 V HN 0.989 nan 8.190 nan 0.000 0.453 136 G N 3.159 111.974 108.800 0.026 0.000 2.600 136 G HA2 0.899 4.859 3.960 0.000 0.000 0.303 136 G HA3 0.899 4.859 3.960 0.000 0.000 0.303 136 G C -1.091 173.853 174.900 0.074 0.000 1.253 136 G CA -0.354 44.800 45.100 0.091 0.000 0.974 136 G HN 1.123 nan 8.290 nan 0.000 0.483 137 A N 0.101 122.990 122.820 0.115 0.000 2.589 137 A HA 0.756 5.076 4.320 0.000 0.000 0.296 137 A C -0.978 176.685 177.584 0.132 0.000 1.062 137 A CA -0.712 51.387 52.037 0.104 0.000 0.686 137 A CB 1.899 20.970 19.000 0.118 0.000 1.282 137 A HN 0.728 nan 8.150 nan 0.000 0.404 138 K N 1.238 121.689 120.400 0.085 0.000 2.425 138 K HA 0.635 4.955 4.320 0.000 0.000 0.259 138 K C -1.884 174.775 176.600 0.098 0.000 0.978 138 K CA -0.335 55.997 56.287 0.075 0.000 0.883 138 K CB 1.389 33.904 32.500 0.026 0.000 1.110 138 K HN 0.649 nan 8.250 nan 0.000 0.436 139 L N 3.418 124.738 121.223 0.162 0.000 2.343 139 L HA 0.391 4.731 4.340 0.000 0.000 0.278 139 L C -0.666 176.281 176.870 0.128 0.000 0.996 139 L CA 0.575 55.512 54.840 0.162 0.000 0.831 139 L CB 0.264 42.462 42.059 0.232 0.000 1.232 139 L HN 1.041 nan 8.230 nan 0.000 0.413 140 D N 2.583 123.028 120.400 0.075 0.000 7.440 140 D HA 0.204 4.845 4.640 0.000 0.000 0.167 140 D C 1.719 178.044 176.300 0.042 0.000 1.214 140 D CA 1.602 55.632 54.000 0.050 0.000 0.876 140 D CB -1.096 39.731 40.800 0.046 0.000 1.561 140 D HN 2.311 nan 8.370 nan 0.000 0.883 141 G N 1.053 109.862 108.800 0.015 0.000 3.642 141 G HA2 -0.114 3.847 3.960 0.000 0.000 0.205 141 G HA3 -0.114 3.847 3.960 0.000 0.000 0.205 141 G C 0.370 175.239 174.900 -0.052 0.000 1.526 141 G CA 0.715 45.808 45.100 -0.012 0.000 1.097 141 G HN 1.641 nan 8.290 nan 0.000 0.596 142 E N 1.652 121.800 120.200 -0.087 0.000 2.222 142 E HA 0.608 4.958 4.350 0.000 0.000 0.267 142 E C -1.452 174.971 176.600 -0.295 0.000 0.963 142 E CA -0.886 55.362 56.400 -0.253 0.000 0.837 142 E CB 1.692 31.116 29.700 -0.461 0.000 1.183 142 E HN 0.293 nan 8.360 nan 0.000 0.403 143 D N 1.227 121.435 120.400 -0.320 0.000 2.255 143 D HA 0.298 4.938 4.640 0.000 0.000 0.249 143 D C -0.842 175.134 176.300 -0.540 0.000 1.078 143 D CA 0.101 53.976 54.000 -0.208 0.000 0.896 143 D CB 0.581 41.384 40.800 0.005 0.000 1.194 143 D HN 0.265 nan 8.370 nan 0.000 0.429 144 F N 1.376 121.313 119.950 -0.023 0.000 2.529 144 F HA 0.382 4.909 4.527 0.000 0.000 0.320 144 F C -0.297 175.469 175.800 -0.056 0.000 1.118 144 F CA -1.111 56.807 58.000 -0.136 0.000 0.915 144 F CB 1.325 40.263 39.000 -0.103 0.000 1.161 144 F HN 0.216 nan 8.300 nan 0.000 0.445 145 Y N -0.055 120.293 120.300 0.079 0.000 2.597 145 Y HA 0.881 5.432 4.550 0.000 0.000 0.340 145 Y C -1.990 173.886 175.900 -0.041 0.000 1.097 145 Y CA -1.895 56.202 58.100 -0.005 0.000 1.037 145 Y CB 1.124 39.558 38.460 -0.044 0.000 1.305 145 Y HN 0.307 nan 8.280 nan 0.000 0.463 146 V N 2.562 122.541 119.914 0.109 0.000 2.709 146 V HA 0.574 4.694 4.120 0.000 0.000 0.308 146 V C -0.544 175.496 176.094 -0.090 0.000 1.062 146 V CA -0.964 61.317 62.300 -0.032 0.000 0.901 146 V CB 1.803 33.554 31.823 -0.120 0.000 1.003 146 V HN 0.880 nan 8.190 nan 0.000 0.425 147 R N 2.651 123.081 120.500 -0.117 0.000 2.428 147 R HA 0.592 4.933 4.340 0.000 0.000 0.294 147 R C -1.031 175.102 176.300 -0.279 0.000 1.000 147 R CA -0.422 55.604 56.100 -0.125 0.000 0.960 147 R CB 0.859 31.146 30.300 -0.022 0.000 1.076 147 R HN 0.844 nan 8.270 nan 0.000 0.475 148 H N 2.862 121.934 119.070 0.004 0.000 2.977 148 H HA 0.310 4.866 4.556 0.000 0.000 0.350 148 H C -0.863 174.643 175.328 0.296 0.000 1.238 148 H CA -0.693 55.432 56.048 0.128 0.000 1.124 148 H CB 1.612 31.443 29.762 0.115 0.000 1.866 148 H HN 0.411 nan 8.280 nan 0.000 0.550 149 L N 2.294 123.784 121.223 0.444 0.000 2.261 149 L HA 0.171 4.511 4.340 0.000 0.000 0.289 149 L C 0.102 177.205 176.870 0.388 0.000 1.059 149 L CA -0.474 54.580 54.840 0.356 0.000 0.816 149 L CB 0.007 42.201 42.059 0.225 0.000 1.191 149 L HN 0.257 nan 8.230 nan 0.000 0.431 150 F N 5.657 125.762 119.950 0.258 0.000 2.572 150 F HA 0.198 4.726 4.527 0.000 0.000 0.370 150 F C -1.506 174.315 175.800 0.035 0.000 1.103 150 F CA -1.351 56.699 58.000 0.084 0.000 1.286 150 F CB 0.382 39.396 39.000 0.024 0.000 1.105 150 F HN 0.321 nan 8.300 nan 0.000 0.583 151 P HA -0.075 nan 4.420 nan 0.000 0.265 151 P C -1.092 176.213 177.300 0.009 0.000 1.187 151 P CA 0.079 63.036 63.100 -0.239 0.000 0.766 151 P CB 0.344 31.768 31.700 -0.459 0.000 0.820 152 D N 1.843 122.275 120.400 0.054 0.000 2.531 152 D HA 0.134 4.774 4.640 0.000 0.000 0.239 152 D C -0.297 176.090 176.300 0.145 0.000 1.144 152 D CA 0.577 54.643 54.000 0.111 0.000 0.869 152 D CB -0.093 40.753 40.800 0.076 0.000 1.160 152 D HN 0.527 nan 8.370 nan 0.000 0.484 153 C N 1.544 120.970 119.300 0.211 0.000 3.259 153 C HA 0.892 5.352 4.460 0.000 0.000 0.344 153 C C -0.734 174.367 174.990 0.186 0.000 1.401 153 C CA -0.825 58.350 59.018 0.262 0.000 1.219 153 C CB 0.618 28.616 27.740 0.430 0.000 1.521 153 C HN 0.710 nan 8.230 nan 0.000 0.455 154 A N 0.527 123.434 122.820 0.145 0.000 2.320 154 A HA 0.918 5.239 4.320 0.000 0.000 0.334 154 A C -1.180 176.397 177.584 -0.011 0.000 1.147 154 A CA -0.515 51.551 52.037 0.049 0.000 0.820 154 A CB 0.679 19.692 19.000 0.021 0.000 1.218 154 A HN 1.008 nan 8.150 nan 0.000 0.482 155 L N 1.144 122.306 121.223 -0.102 0.000 2.346 155 L HA 0.633 4.974 4.340 0.000 0.000 0.274 155 L C -1.013 175.763 176.870 -0.156 0.000 1.007 155 L CA -0.063 54.634 54.840 -0.237 0.000 0.818 155 L CB 1.866 43.705 42.059 -0.366 0.000 1.284 155 L HN 0.551 nan 8.230 nan 0.000 0.424 156 I N 2.232 122.711 120.570 -0.152 0.000 2.439 156 I HA 0.612 4.783 4.170 0.000 0.000 0.285 156 I C -0.150 175.933 176.117 -0.058 0.000 1.021 156 I CA -0.414 60.841 61.300 -0.075 0.000 1.091 156 I CB 1.941 39.924 38.000 -0.027 0.000 1.242 156 I HN 0.591 nan 8.210 nan 0.000 0.439 157 A N 6.109 128.901 122.820 -0.047 0.000 2.260 157 A HA 0.528 4.848 4.320 0.000 0.000 0.312 157 A C -0.779 176.832 177.584 0.045 0.000 1.321 157 A CA -0.280 51.746 52.037 -0.019 0.000 0.928 157 A CB -0.080 18.883 19.000 -0.062 0.000 1.158 157 A HN 0.588 nan 8.150 nan 0.000 0.542 158 F N 4.497 124.421 119.950 -0.042 0.000 2.368 158 F HA 0.522 5.049 4.527 0.000 0.000 0.362 158 F C -0.352 175.442 175.800 -0.011 0.000 1.137 158 F CA -0.656 57.330 58.000 -0.024 0.000 1.161 158 F CB 0.281 39.274 39.000 -0.012 0.000 1.265 158 F HN 0.441 nan 8.300 nan 0.000 0.530 159 I N 9.274 129.681 120.570 -0.272 0.000 2.337 159 I HA 0.289 4.459 4.170 0.000 0.000 0.285 159 I C -2.132 173.839 176.117 -0.244 0.000 1.041 159 I CA -1.911 59.292 61.300 -0.162 0.000 1.199 159 I CB 0.703 38.633 38.000 -0.115 0.000 1.370 159 I HN 0.405 nan 8.210 nan 0.000 0.470 160 P HA 0.277 nan 4.420 nan 0.000 0.317 160 P C -0.730 176.553 177.300 -0.028 0.000 1.307 160 P CA -0.658 62.396 63.100 -0.077 0.000 0.749 160 P CB 0.741 32.511 31.700 0.116 0.000 1.377 161 K N -0.641 119.761 120.400 0.003 0.000 2.138 161 K HA 0.445 4.765 4.320 0.000 0.000 0.251 161 K C 0.414 177.026 176.600 0.020 0.000 1.015 161 K CA -0.348 55.943 56.287 0.006 0.000 0.917 161 K CB -0.031 32.477 32.500 0.013 0.000 1.021 161 K HN 0.562 nan 8.250 nan 0.000 0.485 162 A N 1.999 124.827 122.820 0.013 0.000 2.555 162 A HA -0.025 4.295 4.320 0.000 0.000 0.233 162 A C 0.239 177.837 177.584 0.022 0.000 1.060 162 A CA -0.003 52.043 52.037 0.016 0.000 0.759 162 A CB -0.028 18.978 19.000 0.011 0.000 0.995 162 A HN 0.550 nan 8.150 nan 0.000 0.506 163 E N 0.851 121.065 120.200 0.023 0.000 2.413 163 E HA 0.061 4.411 4.350 0.000 0.000 0.263 163 E C 0.887 177.498 176.600 0.018 0.000 1.015 163 E CA 0.160 56.574 56.400 0.022 0.000 0.916 163 E CB 0.578 30.290 29.700 0.020 0.000 0.947 163 E HN 0.579 nan 8.360 nan 0.000 0.440 164 L N 2.120 123.353 121.223 0.017 0.000 2.341 164 L HA 0.043 4.383 4.340 0.000 0.000 0.214 164 L C 1.013 177.891 176.870 0.013 0.000 1.115 164 L CA 0.499 55.348 54.840 0.015 0.000 0.820 164 L CB -0.067 42.001 42.059 0.015 0.000 0.944 164 L HN 0.268 nan 8.230 nan 0.000 0.452 175 D N -0.007 120.414 120.400 0.035 0.000 2.146 175 D HA 0.024 4.664 4.640 0.000 0.000 0.209 175 D C 0.985 177.314 176.300 0.049 0.000 0.973 175 D CA 1.949 55.973 54.000 0.039 0.000 0.860 175 D CB 0.219 41.039 40.800 0.033 0.000 1.015 175 D HN 0.671 nan 8.370 nan 0.000 0.465 176 T N -1.920 112.663 114.554 0.049 0.000 2.883 176 T HA 0.635 4.986 4.350 0.000 0.000 0.284 176 T C -0.945 173.791 174.700 0.061 0.000 1.041 176 T CA -0.838 61.298 62.100 0.060 0.000 1.007 176 T CB 2.068 70.970 68.868 0.057 0.000 1.220 176 T HN -0.075 nan 8.240 nan 0.000 0.552 177 L N 1.550 122.815 121.223 0.070 0.000 2.482 177 L HA 0.641 4.981 4.340 0.000 0.000 0.263 177 L C -2.417 174.490 176.870 0.061 0.000 0.957 177 L CA -1.661 53.214 54.840 0.058 0.000 0.836 177 L CB 1.773 43.879 42.059 0.078 0.000 1.324 177 L HN 0.686 nan 8.230 nan 0.000 0.406 178 P HA 0.059 nan 4.420 nan 0.000 0.266 178 P C 0.825 178.181 177.300 0.095 0.000 1.195 178 P CA -0.030 63.115 63.100 0.074 0.000 0.768 178 P CB 0.385 32.112 31.700 0.045 0.000 0.838 179 F N 2.923 122.878 119.950 0.007 0.000 2.087 179 F HA -0.270 4.257 4.527 0.000 0.000 0.299 179 F C 2.269 178.066 175.800 -0.005 0.000 1.100 179 F CA 2.027 60.033 58.000 0.010 0.000 1.226 179 F CB -0.080 38.926 39.000 0.010 0.000 0.983 179 F HN 0.257 nan 8.300 nan 0.000 0.479 180 K N 0.174 120.639 120.400 0.108 0.000 2.148 180 K HA -0.114 4.206 4.320 0.000 0.000 0.204 180 K C 2.257 178.790 176.600 -0.111 0.000 1.050 180 K CA 1.570 57.866 56.287 0.015 0.000 0.942 180 K CB -0.312 32.230 32.500 0.070 0.000 0.724 180 K HN 0.495 nan 8.250 nan 0.000 0.446 181 E N -0.061 120.071 120.200 -0.114 0.000 2.122 181 E HA 0.083 4.433 4.350 0.000 0.000 0.190 181 E C 1.888 178.328 176.600 -0.266 0.000 0.977 181 E CA 0.867 57.168 56.400 -0.165 0.000 0.820 181 E CB -0.733 28.894 29.700 -0.122 0.000 0.770 181 E HN 0.425 nan 8.360 nan 0.000 0.462 182 A N 0.652 123.331 122.820 -0.234 0.000 1.865 182 A HA -0.075 4.245 4.320 0.000 0.000 0.217 182 A C 2.707 180.115 177.584 -0.294 0.000 1.191 182 A CA 1.983 53.880 52.037 -0.235 0.000 0.623 182 A CB -0.840 18.080 19.000 -0.134 0.000 0.826 182 A HN 0.463 nan 8.150 nan 0.000 0.444 183 V N -0.187 119.509 119.914 -0.364 0.000 2.332 183 V HA -0.332 3.788 4.120 0.000 0.000 0.248 183 V C 2.695 178.660 176.094 -0.215 0.000 1.055 183 V CA 2.393 64.507 62.300 -0.310 0.000 1.038 183 V CB -0.803 30.795 31.823 -0.375 0.000 0.651 183 V HN 0.648 nan 8.190 nan 0.000 0.450 184 Q N -0.924 118.737 119.800 -0.232 0.000 2.119 184 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 184 Q C 2.406 178.248 176.000 -0.263 0.000 0.972 184 Q CA 1.528 57.211 55.803 -0.201 0.000 0.847 184 Q CB -0.290 28.339 28.738 -0.181 0.000 0.903 184 Q HN 0.694 nan 8.270 nan 0.000 0.433 185 A N 0.133 122.684 122.820 -0.449 0.000 1.877 185 A HA -0.199 4.121 4.320 0.000 0.000 0.216 185 A C 2.155 179.530 177.584 -0.350 0.000 1.186 185 A CA 1.786 53.379 52.037 -0.739 0.000 0.620 185 A CB -0.785 17.156 19.000 -1.765 0.000 0.822 185 A HN 0.319 nan 8.150 nan 0.000 0.443 186 S N 0.111 115.736 115.700 -0.125 0.000 2.368 186 S HA -0.167 4.303 4.470 0.000 0.000 0.225 186 S C 2.334 176.973 174.600 0.064 0.000 1.030 186 S CA 2.193 60.484 58.200 0.152 0.000 0.999 186 S CB -0.511 62.772 63.200 0.138 0.000 0.844 186 S HN 0.878 nan 8.310 nan 0.000 0.459 187 S N 0.800 116.489 115.700 -0.018 0.000 2.428 187 S HA 0.054 4.524 4.470 0.000 0.000 0.230 187 S C 1.808 176.402 174.600 -0.010 0.000 1.014 187 S CA 0.890 59.082 58.200 -0.012 0.000 0.957 187 S CB -0.697 62.482 63.200 -0.035 0.000 0.784 187 S HN 0.589 nan 8.310 nan 0.000 0.499 188 I N 2.182 122.732 120.570 -0.033 0.000 2.202 188 I HA -0.118 4.052 4.170 0.000 0.000 0.242 188 I C 3.096 179.234 176.117 0.035 0.000 1.091 188 I CA 1.102 62.389 61.300 -0.022 0.000 1.368 188 I CB -0.678 37.281 38.000 -0.069 0.000 1.058 188 I HN 0.421 nan 8.210 nan 0.000 0.410 189 A N 0.986 123.863 122.820 0.094 0.000 1.908 189 A HA -0.268 4.052 4.320 0.000 0.000 0.218 189 A C 2.037 179.696 177.584 0.125 0.000 1.181 189 A CA 2.305 54.439 52.037 0.161 0.000 0.627 189 A CB -1.158 18.005 19.000 0.272 0.000 0.818 189 A HN 0.516 nan 8.150 nan 0.000 0.445 190 N N -0.315 118.443 118.700 0.096 0.000 2.043 190 N HA -0.152 4.588 4.740 0.000 0.000 0.193 190 N C 1.620 177.162 175.510 0.053 0.000 1.037 190 N CA 1.577 54.670 53.050 0.072 0.000 0.851 190 N CB -0.275 38.241 38.487 0.047 0.000 1.027 190 N HN 0.277 nan 8.380 nan 0.000 0.422 191 V N 1.701 121.633 119.914 0.031 0.000 2.358 191 V HA -0.237 3.883 4.120 0.000 0.000 0.246 191 V C 2.318 178.415 176.094 0.006 0.000 1.047 191 V CA 1.369 63.674 62.300 0.009 0.000 1.035 191 V CB -0.481 31.337 31.823 -0.008 0.000 0.658 191 V HN 0.391 nan 8.190 nan 0.000 0.452 192 M N -0.326 119.285 119.600 0.018 0.000 2.082 192 M HA -0.244 4.236 4.480 0.000 0.000 0.258 192 M C 2.117 178.434 176.300 0.028 0.000 1.069 192 M CA 2.263 57.565 55.300 0.004 0.000 1.102 192 M CB -0.274 32.346 32.600 0.034 0.000 1.336 192 M HN 0.259 nan 8.290 nan 0.000 0.404 193 I N 0.229 120.870 120.570 0.119 0.000 2.252 193 I HA -0.235 3.936 4.170 0.000 0.000 0.245 193 I C 2.627 178.825 176.117 0.134 0.000 1.102 193 I CA 1.213 62.653 61.300 0.233 0.000 1.385 193 I CB -0.635 37.520 38.000 0.258 0.000 1.064 193 I HN 0.408 nan 8.210 nan 0.000 0.414 194 A N 0.618 123.471 122.820 0.056 0.000 1.972 194 A HA -0.139 4.181 4.320 0.000 0.000 0.219 194 A C 2.496 180.061 177.584 -0.031 0.000 1.169 194 A CA 1.826 53.869 52.037 0.011 0.000 0.635 194 A CB -0.706 18.295 19.000 0.002 0.000 0.810 194 A HN 0.441 nan 8.150 nan 0.000 0.446 195 A N 0.001 122.790 122.820 -0.053 0.000 1.872 195 A HA 0.006 4.326 4.320 0.000 0.000 0.214 195 A C 2.079 179.556 177.584 -0.177 0.000 1.187 195 A CA 1.312 53.285 52.037 -0.107 0.000 0.614 195 A CB -0.565 18.368 19.000 -0.113 0.000 0.826 195 A HN 0.466 nan 8.150 nan 0.000 0.442 196 I N -0.254 120.183 120.570 -0.221 0.000 2.208 196 I HA -0.272 3.898 4.170 0.000 0.000 0.245 196 I C 2.161 178.107 176.117 -0.285 0.000 1.097 196 I CA 1.211 62.265 61.300 -0.410 0.000 1.363 196 I CB -0.323 37.275 38.000 -0.669 0.000 1.051 196 I HN 0.253 nan 8.210 nan 0.000 0.413 197 L N 0.076 121.232 121.223 -0.113 0.000 2.376 197 L HA -0.080 4.260 4.340 0.000 0.000 0.219 197 L C 2.176 178.985 176.870 -0.102 0.000 1.133 197 L CA 0.786 55.570 54.840 -0.093 0.000 0.816 197 L CB -0.364 41.637 42.059 -0.096 0.000 0.933 197 L HN 0.143 nan 8.230 nan 0.000 0.449 198 R N 0.290 120.724 120.500 -0.110 0.000 2.334 198 R HA 0.085 4.425 4.340 0.000 0.000 0.220 198 R C 0.008 176.232 176.300 -0.126 0.000 0.917 198 R CA 0.018 56.059 56.100 -0.098 0.000 1.073 198 R CB -0.230 30.020 30.300 -0.082 0.000 1.056 198 R HN 0.403 nan 8.270 nan 0.000 0.506 199 N N 1.205 119.797 118.700 -0.181 0.000 2.725 199 N HA -0.185 4.555 4.740 0.000 0.000 0.249 199 N C -0.750 174.625 175.510 -0.224 0.000 1.103 199 N CA 0.734 53.654 53.050 -0.215 0.000 0.707 199 N CB -0.539 37.863 38.487 -0.142 0.000 1.043 199 N HN 0.167 nan 8.380 nan 0.000 0.553 200 D N 0.537 120.796 120.400 -0.234 0.000 2.557 200 D HA 0.175 4.815 4.640 0.000 0.000 0.236 200 D C 1.028 177.141 176.300 -0.310 0.000 1.154 200 D CA -0.381 53.489 54.000 -0.217 0.000 0.985 200 D CB 0.326 41.038 40.800 -0.146 0.000 1.010 200 D HN 0.128 nan 8.370 nan 0.000 0.516 201 M N 0.620 119.942 119.600 -0.464 0.000 2.394 201 M HA -0.075 4.405 4.480 0.000 0.000 0.264 201 M C 1.666 177.650 176.300 -0.526 0.000 1.073 201 M CA 0.734 55.608 55.300 -0.709 0.000 1.111 201 M CB -0.667 31.149 32.600 -1.306 0.000 1.401 201 M HN 0.184 nan 8.290 nan 0.000 0.448 202 T N 1.538 115.925 114.554 -0.279 0.000 2.643 202 T HA -0.131 4.219 4.350 0.000 0.000 0.264 202 T C 1.828 176.497 174.700 -0.052 0.000 1.045 202 T CA 1.226 63.310 62.100 -0.026 0.000 1.155 202 T CB -0.364 68.518 68.868 0.023 0.000 0.863 202 T HN 0.252 nan 8.240 nan 0.000 0.420 203 L N 1.449 122.621 121.223 -0.086 0.000 2.046 203 L HA 0.108 4.448 4.340 0.000 0.000 0.208 203 L C 2.552 179.366 176.870 -0.094 0.000 1.077 203 L CA 1.853 56.649 54.840 -0.074 0.000 0.747 203 L CB -1.153 40.862 42.059 -0.073 0.000 0.896 203 L HN 0.227 nan 8.230 nan 0.000 0.432 204 A N -0.496 122.231 122.820 -0.154 0.000 1.902 204 A HA -0.065 4.255 4.320 0.000 0.000 0.217 204 A C 2.361 179.859 177.584 -0.143 0.000 1.181 204 A CA 1.554 53.488 52.037 -0.172 0.000 0.623 204 A CB -1.592 17.239 19.000 -0.282 0.000 0.818 204 A HN 0.519 nan 8.150 nan 0.000 0.443 205 G N -0.398 108.325 108.800 -0.128 0.000 2.440 205 G HA2 -0.286 3.675 3.960 0.000 0.000 0.218 205 G HA3 -0.286 3.675 3.960 0.000 0.000 0.218 205 G C 1.465 176.355 174.900 -0.016 0.000 1.154 205 G CA 1.208 46.278 45.100 -0.049 0.000 0.767 205 G HN 0.708 nan 8.290 nan 0.000 0.552 206 E N -0.497 119.694 120.200 -0.014 0.000 2.153 206 E HA -0.118 4.233 4.350 0.000 0.000 0.194 206 E C 2.425 179.013 176.600 -0.020 0.000 0.988 206 E CA 0.860 57.254 56.400 -0.009 0.000 0.811 206 E CB -0.110 29.584 29.700 -0.010 0.000 0.746 206 E HN 0.285 nan 8.360 nan 0.000 0.466 207 M N 0.027 119.607 119.600 -0.033 0.000 2.156 207 M HA -0.050 4.430 4.480 0.000 0.000 0.264 207 M C 2.350 178.641 176.300 -0.015 0.000 1.067 207 M CA 1.173 56.457 55.300 -0.027 0.000 1.131 207 M CB -0.775 31.809 32.600 -0.027 0.000 1.368 207 M HN 0.319 nan 8.290 nan 0.000 0.416 208 M N 0.346 119.931 119.600 -0.026 0.000 2.144 208 M HA -0.232 4.248 4.480 0.000 0.000 0.260 208 M C 1.374 177.684 176.300 0.017 0.000 1.067 208 M CA 1.718 57.010 55.300 -0.013 0.000 1.095 208 M CB -0.104 32.452 32.600 -0.074 0.000 1.365 208 M HN 0.258 nan 8.290 nan 0.000 0.406 209 E N -0.671 119.535 120.200 0.011 0.000 2.502 209 E HA -0.027 4.323 4.350 0.000 0.000 0.194 209 E C 0.333 176.933 176.600 0.001 0.000 1.062 209 E CA 0.113 56.523 56.400 0.017 0.000 0.867 209 E CB 0.163 29.873 29.700 0.018 0.000 0.888 209 E HN 0.418 nan 8.360 nan 0.000 0.510 210 R N 2.060 122.554 120.500 -0.011 0.000 4.048 210 R HA 0.050 4.391 4.340 0.000 0.000 0.290 210 R C -0.345 175.924 176.300 -0.052 0.000 1.519 210 R CA -0.145 55.934 56.100 -0.036 0.000 1.446 210 R CB -0.051 30.221 30.300 -0.048 0.000 1.455 210 R HN 0.006 nan 8.270 nan 0.000 0.706 211 D N 1.677 122.063 120.400 -0.023 0.000 2.416 211 D HA -0.015 4.625 4.640 0.000 0.000 0.240 211 D C 0.864 177.103 176.300 -0.102 0.000 1.250 211 D CA 0.024 54.018 54.000 -0.010 0.000 0.967 211 D CB 0.588 41.428 40.800 0.067 0.000 1.059 211 D HN 0.294 nan 8.370 nan 0.000 0.512 212 L N 2.749 123.810 121.223 -0.270 0.000 2.599 212 L HA 0.095 4.435 4.340 0.000 0.000 0.230 212 L C 0.753 177.392 176.870 -0.385 0.000 1.141 212 L CA -0.144 54.486 54.840 -0.351 0.000 0.877 212 L CB 0.002 41.799 42.059 -0.436 0.000 1.009 212 L HN 0.377 nan 8.230 nan 0.000 0.447 224 H N -0.722 118.329 119.070 -0.031 0.000 4.158 224 H HA -0.263 4.293 4.556 0.000 0.000 0.150 224 H C 1.320 176.564 175.328 -0.141 0.000 0.823 224 H CA 0.850 56.844 56.048 -0.090 0.000 1.252 224 H CB -1.002 28.698 29.762 -0.104 0.000 0.889 224 H HN 0.304 nan 8.280 nan 0.000 0.437 225 L N 1.321 122.543 121.223 -0.001 0.000 1.971 225 L HA -0.158 4.182 4.340 0.000 0.000 0.215 225 L C 2.612 179.461 176.870 -0.036 0.000 1.072 225 L CA 2.467 57.290 54.840 -0.028 0.000 0.758 225 L CB -0.881 41.173 42.059 -0.009 0.000 0.889 225 L HN 0.404 nan 8.230 nan 0.000 0.433 226 A N -1.402 121.405 122.820 -0.022 0.000 1.948 226 A HA -0.322 3.998 4.320 0.000 0.000 0.220 226 A C 2.308 179.874 177.584 -0.031 0.000 1.177 226 A CA 2.070 54.095 52.037 -0.021 0.000 0.636 226 A CB -0.733 18.259 19.000 -0.014 0.000 0.815 226 A HN 0.703 nan 8.150 nan 0.000 0.449 227 Q N -0.552 119.227 119.800 -0.035 0.000 2.016 227 Q HA -0.123 4.218 4.340 0.000 0.000 0.200 227 Q C 1.988 177.929 176.000 -0.098 0.000 0.978 227 Q CA 1.740 57.510 55.803 -0.055 0.000 0.833 227 Q CB -0.221 28.488 28.738 -0.049 0.000 0.895 227 Q HN 0.716 nan 8.270 nan 0.000 0.427 228 I N 0.004 120.480 120.570 -0.158 0.000 2.361 228 I HA -0.268 3.902 4.170 0.000 0.000 0.251 228 I C 2.619 178.676 176.117 -0.101 0.000 1.133 228 I CA 0.910 62.091 61.300 -0.200 0.000 1.413 228 I CB -0.209 37.593 38.000 -0.331 0.000 1.073 228 I HN 0.178 nan 8.210 nan 0.000 0.424 229 R N 0.743 121.203 120.500 -0.066 0.000 2.062 229 R HA -0.170 4.170 4.340 0.000 0.000 0.231 229 R C 1.998 178.282 176.300 -0.027 0.000 1.136 229 R CA 1.770 57.852 56.100 -0.030 0.000 0.948 229 R CB -0.158 30.133 30.300 -0.015 0.000 0.845 229 R HN 0.267 nan 8.270 nan 0.000 0.430 230 D N -0.213 120.168 120.400 -0.031 0.000 2.116 230 D HA -0.164 4.476 4.640 0.000 0.000 0.193 230 D C 1.899 178.182 176.300 -0.028 0.000 0.998 230 D CA 1.331 55.316 54.000 -0.025 0.000 0.836 230 D CB -0.241 40.544 40.800 -0.025 0.000 0.951 230 D HN 0.061 nan 8.370 nan 0.000 0.449 231 V N 1.233 121.124 119.914 -0.039 0.000 2.270 231 V HA -0.213 3.907 4.120 0.000 0.000 0.245 231 V C 2.517 178.592 176.094 -0.033 0.000 1.043 231 V CA 1.910 64.188 62.300 -0.037 0.000 1.014 231 V CB -0.851 30.943 31.823 -0.048 0.000 0.645 231 V HN 0.195 nan 8.190 nan 0.000 0.447 232 A N -0.353 122.446 122.820 -0.035 0.000 1.873 232 A HA -0.161 4.159 4.320 0.000 0.000 0.215 232 A C 2.259 179.827 177.584 -0.027 0.000 1.186 232 A CA 1.503 53.522 52.037 -0.029 0.000 0.616 232 A CB -0.397 18.591 19.000 -0.020 0.000 0.823 232 A HN 0.398 nan 8.150 nan 0.000 0.442 233 K N 0.759 121.148 120.400 -0.017 0.000 2.097 233 K HA -0.152 4.168 4.320 0.000 0.000 0.205 233 K C 1.563 178.152 176.600 -0.018 0.000 1.050 233 K CA 1.652 57.932 56.287 -0.011 0.000 0.938 233 K CB -0.775 31.725 32.500 0.000 0.000 0.718 233 K HN 0.790 nan 8.250 nan 0.000 0.442 234 N N 0.951 119.640 118.700 -0.019 0.000 2.381 234 N HA -0.170 4.570 4.740 0.000 0.000 0.182 234 N C 1.256 176.752 175.510 -0.023 0.000 1.025 234 N CA 1.145 54.184 53.050 -0.018 0.000 0.888 234 N CB -0.308 38.169 38.487 -0.017 0.000 0.965 234 N HN 0.302 nan 8.380 nan 0.000 0.438 235 Q N -1.342 118.440 119.800 -0.030 0.000 2.392 235 Q HA 0.272 4.612 4.340 0.000 0.000 0.203 235 Q C 0.406 176.374 176.000 -0.054 0.000 0.917 235 Q CA 0.375 56.156 55.803 -0.037 0.000 0.939 235 Q CB 0.542 29.258 28.738 -0.037 0.000 1.063 235 Q HN 0.590 nan 8.270 nan 0.000 0.516 236 G N 0.729 109.492 108.800 -0.061 0.000 2.159 236 G HA2 -0.176 3.784 3.960 0.000 0.000 0.170 236 G HA3 -0.176 3.784 3.960 0.000 0.000 0.170 236 G C 0.222 175.012 174.900 -0.182 0.000 1.007 236 G CA -0.295 44.750 45.100 -0.091 0.000 0.672 236 G HN 0.478 nan 8.290 nan 0.000 0.507 237 A N -0.355 122.375 122.820 -0.150 0.000 2.555 237 A HA 0.519 4.839 4.320 0.000 0.000 0.233 237 A C 1.105 178.617 177.584 -0.121 0.000 1.060 237 A CA 0.941 52.872 52.037 -0.177 0.000 0.759 237 A CB 0.122 19.090 19.000 -0.052 0.000 0.995 237 A HN 0.645 nan 8.150 nan 0.000 0.506 238 Y N 1.176 121.521 120.300 0.075 0.000 2.242 238 Y HA 0.269 4.819 4.550 0.000 0.000 0.291 238 Y C 1.379 177.309 175.900 0.050 0.000 1.137 238 Y CA 1.327 59.459 58.100 0.054 0.000 1.181 238 Y CB -0.374 38.123 38.460 0.061 0.000 0.989 238 Y HN 0.934 nan 8.280 nan 0.000 0.527 239 A N -1.369 121.600 122.820 0.248 0.000 2.567 239 A HA 0.800 5.120 4.320 0.000 0.000 0.291 239 A C -1.711 176.003 177.584 0.217 0.000 1.048 239 A CA -0.364 51.784 52.037 0.184 0.000 0.661 239 A CB 0.164 19.243 19.000 0.131 0.000 1.288 239 A HN 0.310 nan 8.150 nan 0.000 0.424 240 A N -0.091 122.821 122.820 0.154 0.000 2.402 240 A HA 0.749 5.070 4.320 0.000 0.000 0.291 240 A C -0.330 177.328 177.584 0.123 0.000 1.051 240 A CA 0.065 52.185 52.037 0.139 0.000 0.716 240 A CB 0.290 19.325 19.000 0.057 0.000 1.223 240 A HN 2.549 nan 8.150 nan 0.000 0.425 241 C N 1.367 120.765 119.300 0.162 0.000 3.080 241 C HA 0.817 5.277 4.460 0.000 0.000 0.307 241 C C -0.210 174.856 174.990 0.126 0.000 1.311 241 C CA -1.146 57.952 59.018 0.134 0.000 1.533 241 C CB 0.128 27.958 27.740 0.149 0.000 1.970 241 C HN 0.881 nan 8.230 nan 0.000 0.467 242 L N 2.691 123.977 121.223 0.104 0.000 2.490 242 L HA 0.236 4.576 4.340 0.000 0.000 0.274 242 L C 0.937 177.874 176.870 0.111 0.000 1.201 242 L CA 0.670 55.569 54.840 0.099 0.000 0.869 242 L CB 1.112 43.223 42.059 0.087 0.000 1.123 242 L HN 0.959 nan 8.230 nan 0.000 0.484 243 S N 2.555 118.310 115.700 0.093 0.000 2.489 243 S HA 0.504 4.974 4.470 0.000 0.000 0.277 243 S C 0.704 175.344 174.600 0.066 0.000 1.230 243 S CA 0.176 58.423 58.200 0.077 0.000 1.053 243 S CB 0.751 63.978 63.200 0.046 0.000 0.955 243 S HN 0.964 nan 8.310 nan 0.000 0.488 244 G N 4.410 113.249 108.800 0.065 0.000 2.652 244 G HA2 -0.299 3.661 3.960 0.000 0.000 0.318 244 G HA3 -0.299 3.661 3.960 0.000 0.000 0.318 244 G C 0.935 175.881 174.900 0.076 0.000 1.295 244 G CA 0.470 45.599 45.100 0.048 0.000 0.999 244 G HN 1.731 nan 8.290 nan 0.000 0.548 245 A N 0.246 123.101 122.820 0.059 0.000 2.275 245 A HA 0.636 4.956 4.320 0.000 0.000 0.212 245 A C 1.923 179.543 177.584 0.060 0.000 1.201 245 A CA 1.700 53.781 52.037 0.073 0.000 0.843 245 A CB -0.677 18.360 19.000 0.061 0.000 0.873 245 A HN 2.904 nan 8.150 nan 0.000 0.492 246 G N -0.490 108.343 108.800 0.056 0.000 2.549 246 G HA2 -0.062 3.898 3.960 0.000 0.000 0.404 246 G HA3 -0.062 3.898 3.960 0.000 0.000 0.404 246 G C -2.339 172.590 174.900 0.048 0.000 1.292 246 G CA -0.173 44.961 45.100 0.057 0.000 0.935 246 G HN 0.095 nan 8.290 nan 0.000 0.512 247 P HA 0.144 nan 4.420 nan 0.000 0.257 247 P C 1.075 178.446 177.300 0.117 0.000 1.281 247 P CA 1.177 64.325 63.100 0.079 0.000 0.826 247 P CB -0.093 31.656 31.700 0.082 0.000 1.237 248 T N -1.404 113.207 114.554 0.095 0.000 2.918 248 T HA 0.279 4.629 4.350 0.000 0.000 0.302 248 T C 0.051 174.830 174.700 0.131 0.000 1.045 248 T CA -0.259 61.914 62.100 0.121 0.000 1.114 248 T CB 0.691 69.597 68.868 0.063 0.000 0.965 248 T HN -0.202 nan 8.240 nan 0.000 0.540 249 V N 4.431 124.455 119.914 0.184 0.000 2.459 249 V HA 0.463 4.584 4.120 0.000 0.000 0.295 249 V C 0.082 176.239 176.094 0.105 0.000 1.029 249 V CA -0.976 61.404 62.300 0.133 0.000 0.874 249 V CB 1.511 33.389 31.823 0.091 0.000 0.985 249 V HN 0.857 nan 8.190 nan 0.000 0.438 250 L N 4.940 126.203 121.223 0.067 0.000 2.313 250 L HA 0.586 4.926 4.340 0.000 0.000 0.283 250 L C -0.712 176.159 176.870 0.003 0.000 1.013 250 L CA -0.645 54.180 54.840 -0.026 0.000 0.816 250 L CB 2.007 44.008 42.059 -0.097 0.000 1.236 250 L HN 0.388 nan 8.230 nan 0.000 0.419 251 V N 4.202 124.076 119.914 -0.066 0.000 2.427 251 V HA 0.367 4.487 4.120 0.000 0.000 0.286 251 V C -0.360 175.681 176.094 -0.088 0.000 1.034 251 V CA -0.358 61.949 62.300 0.011 0.000 0.893 251 V CB 1.469 33.297 31.823 0.008 0.000 0.982 251 V HN 0.380 nan 8.190 nan 0.000 0.452 252 F N 3.209 123.206 119.950 0.078 0.000 2.420 252 F HA 0.795 5.322 4.527 0.000 0.000 0.342 252 F C 0.471 176.342 175.800 0.118 0.000 1.113 252 F CA -0.229 57.864 58.000 0.154 0.000 1.059 252 F CB 1.791 40.941 39.000 0.250 0.000 1.128 252 F HN 0.609 nan 8.300 nan 0.000 0.475 253 A N 4.134 127.070 122.820 0.194 0.000 2.606 253 A HA 0.811 5.131 4.320 0.000 0.000 0.293 253 A C -3.014 174.472 177.584 -0.163 0.000 1.082 253 A CA -2.002 49.923 52.037 -0.187 0.000 0.685 253 A CB 1.492 20.418 19.000 -0.124 0.000 1.284 253 A HN 0.380 nan 8.150 nan 0.000 0.408 254 P HA 0.139 nan 4.420 nan 0.000 0.267 254 P C 0.658 177.945 177.300 -0.022 0.000 1.200 254 P CA -0.094 62.954 63.100 -0.085 0.000 0.772 254 P CB 0.472 32.096 31.700 -0.126 0.000 0.855 255 R N 2.616 123.137 120.500 0.035 0.000 2.091 255 R HA -0.161 4.179 4.340 0.000 0.000 0.238 255 R C 1.778 178.080 176.300 0.003 0.000 1.136 255 R CA 1.755 57.871 56.100 0.026 0.000 0.959 255 R CB -0.782 29.541 30.300 0.040 0.000 0.856 255 R HN 0.670 nan 8.270 nan 0.000 0.437 256 N N 1.088 119.786 118.700 -0.002 0.000 2.519 256 N HA -0.158 4.583 4.740 0.000 0.000 0.186 256 N C 1.440 176.938 175.510 -0.020 0.000 1.062 256 N CA 0.990 54.035 53.050 -0.008 0.000 0.910 256 N CB -0.073 38.410 38.487 -0.006 0.000 0.958 256 N HN 0.295 nan 8.380 nan 0.000 0.445 257 L N -0.164 121.038 121.223 -0.035 0.000 2.554 257 L HA 0.252 4.592 4.340 0.000 0.000 0.225 257 L C 2.570 179.420 176.870 -0.034 0.000 1.104 257 L CA 0.135 54.948 54.840 -0.044 0.000 0.866 257 L CB -0.090 41.924 42.059 -0.076 0.000 1.047 257 L HN 0.093 nan 8.230 nan 0.000 0.468 258 A N 1.115 123.919 122.820 -0.026 0.000 1.859 258 A HA -0.277 4.043 4.320 0.000 0.000 0.217 258 A C 1.997 179.572 177.584 -0.016 0.000 1.198 258 A CA 2.342 54.367 52.037 -0.020 0.000 0.629 258 A CB -0.573 18.419 19.000 -0.013 0.000 0.830 258 A HN 0.418 nan 8.150 nan 0.000 0.446 259 N N -0.192 118.501 118.700 -0.012 0.000 2.084 259 N HA -0.161 4.579 4.740 0.000 0.000 0.190 259 N C 1.920 177.425 175.510 -0.008 0.000 1.030 259 N CA 2.353 55.397 53.050 -0.009 0.000 0.849 259 N CB -0.442 38.042 38.487 -0.006 0.000 1.012 259 N HN 0.680 nan 8.380 nan 0.000 0.423 260 K N 0.563 120.956 120.400 -0.012 0.000 2.155 260 K HA 0.111 4.431 4.320 0.000 0.000 0.203 260 K C 2.285 178.879 176.600 -0.010 0.000 1.052 260 K CA 0.475 56.755 56.287 -0.011 0.000 0.948 260 K CB -1.120 31.372 32.500 -0.014 0.000 0.728 260 K HN 0.247 nan 8.250 nan 0.000 0.448 261 L N 1.007 122.222 121.223 -0.014 0.000 2.109 261 L HA -0.063 4.277 4.340 0.000 0.000 0.207 261 L C 3.301 180.175 176.870 0.007 0.000 1.086 261 L CA 1.928 56.762 54.840 -0.010 0.000 0.760 261 L CB -0.554 41.493 42.059 -0.019 0.000 0.910 261 L HN 0.470 nan 8.230 nan 0.000 0.437 262 Q N -0.248 119.555 119.800 0.005 0.000 2.030 262 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 262 Q C 2.042 178.053 176.000 0.019 0.000 0.986 262 Q CA 2.615 58.427 55.803 0.015 0.000 0.843 262 Q CB -0.075 28.664 28.738 0.001 0.000 0.904 262 Q HN 0.412 nan 8.270 nan 0.000 0.420 263 T N 0.341 114.900 114.554 0.008 0.000 2.684 263 T HA -0.142 4.209 4.350 0.000 0.000 0.267 263 T C 2.070 176.778 174.700 0.013 0.000 1.036 263 T CA 1.519 63.623 62.100 0.007 0.000 1.148 263 T CB -0.352 68.516 68.868 0.001 0.000 0.863 263 T HN 0.257 nan 8.240 nan 0.000 0.436 264 S N 1.201 116.907 115.700 0.010 0.000 2.383 264 S HA 0.025 4.495 4.470 0.000 0.000 0.229 264 S C 2.015 176.628 174.600 0.022 0.000 1.030 264 S CA 0.882 59.087 58.200 0.008 0.000 1.002 264 S CB -0.435 62.764 63.200 -0.002 0.000 0.829 264 S HN 0.366 nan 8.310 nan 0.000 0.467 265 L N 0.953 122.204 121.223 0.046 0.000 2.156 265 L HA -0.079 4.261 4.340 0.000 0.000 0.208 265 L C 2.598 179.554 176.870 0.143 0.000 1.095 265 L CA 0.945 55.846 54.840 0.101 0.000 0.770 265 L CB -0.511 41.655 42.059 0.177 0.000 0.914 265 L HN 0.337 nan 8.230 nan 0.000 0.439 266 Q N -0.321 119.530 119.800 0.084 0.000 2.170 266 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 266 Q C 2.194 178.219 176.000 0.040 0.000 0.976 266 Q CA 2.040 57.874 55.803 0.052 0.000 0.858 266 Q CB -0.200 28.548 28.738 0.016 0.000 0.907 266 Q HN 0.616 nan 8.270 nan 0.000 0.433 267 T N -1.205 113.368 114.554 0.032 0.000 2.977 267 T HA -0.077 4.273 4.350 0.000 0.000 0.271 267 T C 1.638 176.350 174.700 0.019 0.000 1.105 267 T CA 0.574 62.685 62.100 0.018 0.000 1.116 267 T CB -0.251 68.623 68.868 0.009 0.000 0.878 267 T HN 0.204 nan 8.240 nan 0.000 0.509 268 L N 1.541 122.786 121.223 0.037 0.000 2.450 268 L HA -0.028 4.312 4.340 0.000 0.000 0.224 268 L C 1.911 178.786 176.870 0.010 0.000 1.149 268 L CA 1.568 56.418 54.840 0.018 0.000 0.816 268 L CB -0.972 41.093 42.059 0.011 0.000 0.932 268 L HN 0.653 nan 8.230 nan 0.000 0.449 269 E N -0.407 119.804 120.200 0.019 0.000 3.370 269 E HA -0.287 4.064 4.350 0.000 0.000 0.291 269 E C 0.111 176.709 176.600 -0.002 0.000 0.916 269 E CA 0.534 56.937 56.400 0.005 0.000 0.981 269 E CB -2.159 27.541 29.700 0.001 0.000 1.498 269 E HN 0.553 nan 8.360 nan 0.000 0.452 270 I N 1.284 121.857 120.570 0.005 0.000 2.882 270 I HA 0.072 4.242 4.170 0.000 0.000 0.286 270 I C 0.796 176.901 176.117 -0.021 0.000 1.139 270 I CA 0.181 61.474 61.300 -0.013 0.000 1.379 270 I CB 0.277 38.285 38.000 0.014 0.000 1.410 270 I HN 0.053 nan 8.210 nan 0.000 0.594 271 D N 4.430 124.816 120.400 -0.024 0.000 2.483 271 D HA 0.523 5.163 4.640 0.000 0.000 0.220 271 D C -0.701 175.529 176.300 -0.117 0.000 1.173 271 D CA 0.085 54.056 54.000 -0.048 0.000 0.964 271 D CB 0.103 40.895 40.800 -0.012 0.000 1.046 271 D HN 0.631 nan 8.370 nan 0.000 0.517 272 A N 3.141 125.835 122.820 -0.210 0.000 2.606 272 A HA 0.461 4.782 4.320 0.000 0.000 0.293 272 A C -1.085 176.300 177.584 -0.331 0.000 1.082 272 A CA -0.931 50.875 52.037 -0.384 0.000 0.685 272 A CB 1.371 19.820 19.000 -0.918 0.000 1.284 272 A HN 0.361 nan 8.150 nan 0.000 0.408 273 D N 1.321 121.535 120.400 -0.310 0.000 2.232 273 D HA 0.413 5.053 4.640 0.000 0.000 0.242 273 D C -0.751 175.397 176.300 -0.253 0.000 1.093 273 D CA 0.067 53.936 54.000 -0.218 0.000 0.845 273 D CB 1.884 42.599 40.800 -0.142 0.000 1.124 273 D HN 0.171 nan 8.370 nan 0.000 0.467 274 V N 4.553 124.362 119.914 -0.175 0.000 2.311 274 V HA 0.279 4.400 4.120 0.000 0.000 0.275 274 V C 0.345 176.403 176.094 -0.061 0.000 1.022 274 V CA -0.565 61.671 62.300 -0.106 0.000 0.830 274 V CB 0.799 32.600 31.823 -0.037 0.000 1.012 274 V HN 0.315 nan 8.190 nan 0.000 0.452 275 L N 5.207 126.396 121.223 -0.057 0.000 2.331 275 L HA 0.589 4.930 4.340 0.000 0.000 0.275 275 L C -0.362 176.480 176.870 -0.046 0.000 1.022 275 L CA -0.701 54.108 54.840 -0.051 0.000 0.812 275 L CB 2.035 44.057 42.059 -0.061 0.000 1.257 275 L HN 0.399 nan 8.230 nan 0.000 0.435 276 L N 4.292 125.491 121.223 -0.040 0.000 2.281 276 L HA 0.465 4.805 4.340 0.000 0.000 0.285 276 L C -0.474 176.366 176.870 -0.051 0.000 1.074 276 L CA -0.093 54.723 54.840 -0.041 0.000 0.817 276 L CB 0.754 42.798 42.059 -0.025 0.000 1.168 276 L HN 0.410 nan 8.230 nan 0.000 0.434 277 L N 2.891 124.070 121.223 -0.074 0.000 2.354 277 L HA 0.590 4.930 4.340 0.000 0.000 0.264 277 L C -0.878 175.944 176.870 -0.080 0.000 1.008 277 L CA -0.879 53.907 54.840 -0.090 0.000 0.819 277 L CB 2.508 44.487 42.059 -0.133 0.000 1.339 277 L HN 0.487 nan 8.230 nan 0.000 0.420 278 D N 0.340 120.703 120.400 -0.063 0.000 2.374 278 D HA 0.357 4.997 4.640 0.000 0.000 0.239 278 D C -0.564 175.702 176.300 -0.057 0.000 0.991 278 D CA -0.411 53.568 54.000 -0.035 0.000 0.960 278 D CB 2.749 43.555 40.800 0.010 0.000 1.284 278 D HN -0.007 nan 8.370 nan 0.000 0.512 279 V N 1.375 121.274 119.914 -0.024 0.000 2.529 279 V HA -0.040 4.081 4.120 0.000 0.000 0.292 279 V C 0.552 176.657 176.094 0.019 0.000 1.028 279 V CA 0.230 62.517 62.300 -0.022 0.000 1.074 279 V CB 0.678 32.527 31.823 0.043 0.000 0.958 279 V HN 0.406 nan 8.190 nan 0.000 0.481 280 E N 4.082 124.284 120.200 0.004 0.000 2.152 280 E HA 0.357 4.707 4.350 0.000 0.000 0.285 280 E C 1.087 177.732 176.600 0.075 0.000 1.043 280 E CA 0.339 56.769 56.400 0.051 0.000 0.839 280 E CB 1.169 30.893 29.700 0.040 0.000 1.069 280 E HN 0.640 nan 8.360 nan 0.000 0.399 281 G N 3.113 111.965 108.800 0.087 0.000 2.448 281 G HA2 -0.079 3.882 3.960 0.000 0.000 0.218 281 G HA3 -0.079 3.882 3.960 0.000 0.000 0.218 281 G C 0.244 175.190 174.900 0.078 0.000 1.135 281 G CA 0.172 45.327 45.100 0.091 0.000 0.784 281 G HN 0.471 nan 8.290 nan 0.000 0.543 282 S N -0.590 115.154 115.700 0.074 0.000 2.549 282 S HA 0.646 5.116 4.470 0.000 0.000 0.297 282 S C 0.616 175.257 174.600 0.068 0.000 1.115 282 S CA -0.339 57.897 58.200 0.060 0.000 1.059 282 S CB 1.848 65.074 63.200 0.043 0.000 1.046 282 S HN 0.394 nan 8.310 nan 0.000 0.506 283 G N 0.806 109.635 108.800 0.049 0.000 2.509 283 G HA2 0.592 4.552 3.960 0.000 0.000 0.269 283 G HA3 0.592 4.552 3.960 0.000 0.000 0.269 283 G C -0.040 174.894 174.900 0.057 0.000 1.416 283 G CA -0.549 44.577 45.100 0.043 0.000 1.052 283 G HN 0.986 nan 8.290 nan 0.000 0.542 284 A N -0.727 122.119 122.820 0.044 0.000 2.584 284 A HA 0.363 4.683 4.320 0.000 0.000 0.239 284 A C 0.229 177.850 177.584 0.062 0.000 1.043 284 A CA 0.771 52.840 52.037 0.053 0.000 0.756 284 A CB -0.209 18.804 19.000 0.022 0.000 0.963 284 A HN 0.559 nan 8.150 nan 0.000 0.511 285 E N 0.743 121.003 120.200 0.099 0.000 2.288 285 E HA 0.559 4.909 4.350 0.000 0.000 0.268 285 E C -1.398 175.311 176.600 0.182 0.000 0.885 285 E CA -0.825 55.659 56.400 0.140 0.000 0.767 285 E CB 2.357 32.157 29.700 0.166 0.000 1.220 285 E HN 0.373 nan 8.360 nan 0.000 0.427 286 V N 3.752 123.758 119.914 0.153 0.000 2.409 286 V HA 0.585 4.705 4.120 0.000 0.000 0.291 286 V C -0.883 175.304 176.094 0.154 0.000 1.020 286 V CA -0.623 61.715 62.300 0.064 0.000 0.848 286 V CB 0.076 31.901 31.823 0.004 0.000 0.990 286 V HN 0.607 nan 8.190 nan 0.000 0.430 287 F N 2.447 122.379 119.950 -0.031 0.000 2.693 287 F HA 0.731 5.258 4.527 0.000 0.000 0.309 287 F C -0.734 175.050 175.800 -0.026 0.000 1.129 287 F CA -1.379 56.604 58.000 -0.028 0.000 0.948 287 F CB 1.514 40.494 39.000 -0.034 0.000 1.315 287 F HN 0.209 nan 8.300 nan 0.000 0.447 288 R N 2.117 122.697 120.500 0.132 0.000 2.297 288 R HA 0.484 4.824 4.340 0.000 0.000 0.308 288 R C -0.687 175.721 176.300 0.179 0.000 1.029 288 R CA -0.560 55.573 56.100 0.055 0.000 0.929 288 R CB 1.778 32.102 30.300 0.040 0.000 1.046 288 R HN 0.913 nan 8.270 nan 0.000 0.461 289 E N 0.000 120.251 120.200 0.084 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.471 56.400 0.118 0.000 0.976 289 E CB 0.000 29.820 29.700 0.200 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440