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 3nez_1_A DATA FIRST_RESID 5 DATA SEQUENCE MAIIKEFMRF KTHMEGSVNG HEFEIEGEGE GRPYEGTQTA KLKVTKGGPL DATA SEQUENCE PFAWDILSPQ FXXXSKAYVK HPADIPDYLK LSFPEGFKWE RVMNFEDGGV DATA SEQUENCE VTVTQDSSLQ DGEFIYKVKL HGTNFPSDGP VMQKKTMGWE ASSERMYPED DATA SEQUENCE GALKGEIKLR LKLKDGGHYD AEVKTTYKAK KPVQLPGAYN ANYKLDITSH DATA SEQUENCE NEDYTIVEQY ERCEGRHS 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.323 176.300 0.039 0.000 1.140 5 M CA 0.000 55.332 55.300 0.053 0.000 0.988 5 M CB 0.000 32.626 32.600 0.043 0.000 1.302 6 A N 0.767 123.608 122.820 0.035 0.000 4.367 6 A HA 0.899 3.938 4.320 -2.134 0.000 0.174 6 A C -1.522 176.079 177.584 0.028 0.000 0.690 6 A CA -0.659 51.388 52.037 0.017 0.000 0.856 6 A CB 0.504 19.494 19.000 -0.017 0.000 1.848 6 A HN 0.607 nan 8.150 nan 0.000 0.887 7 I N 0.306 120.876 120.570 0.001 0.000 2.797 7 I HA 0.512 3.402 4.170 -2.134 0.000 0.307 7 I C -1.212 174.890 176.117 -0.026 0.000 1.033 7 I CA -1.302 60.012 61.300 0.023 0.000 1.071 7 I CB 1.725 39.751 38.000 0.043 0.000 1.255 7 I HN 0.499 nan 8.210 nan 0.000 0.445 8 I N 5.604 126.194 120.570 0.033 0.000 2.322 8 I HA 0.178 3.068 4.170 -2.134 0.000 0.292 8 I C -0.059 176.136 176.117 0.129 0.000 1.060 8 I CA -0.319 60.980 61.300 -0.001 0.000 1.309 8 I CB 0.317 38.339 38.000 0.036 0.000 1.415 8 I HN 0.474 nan 8.210 nan 0.000 0.492 9 K N 4.814 125.243 120.400 0.049 0.000 2.102 9 K HA 0.190 3.229 4.320 -2.134 0.000 0.244 9 K C 0.933 177.676 176.600 0.239 0.000 1.021 9 K CA -0.753 55.611 56.287 0.129 0.000 0.913 9 K CB 0.988 33.532 32.500 0.074 0.000 1.062 9 K HN 0.387 nan 8.250 nan 0.000 0.485 10 E N 0.453 120.802 120.200 0.249 0.000 2.265 10 E HA -0.122 2.948 4.350 -2.134 0.000 0.196 10 E C -0.230 176.552 176.600 0.303 0.000 0.996 10 E CA 1.031 57.616 56.400 0.308 0.000 0.832 10 E CB 0.022 29.846 29.700 0.207 0.000 0.756 10 E HN 0.352 nan 8.360 nan 0.000 0.491 11 F N 0.620 120.645 119.950 0.125 0.000 2.518 11 F HA 0.426 4.976 4.527 0.038 0.000 0.323 11 F C -0.843 175.014 175.800 0.095 0.000 1.129 11 F CA -0.832 57.243 58.000 0.126 0.000 0.920 11 F CB 0.963 40.020 39.000 0.096 0.000 1.160 11 F HN -0.328 nan 8.300 nan 0.000 0.440 12 M N 6.048 125.264 119.600 -0.640 0.000 2.433 12 M HA 0.448 3.648 4.480 -2.134 0.000 0.290 12 M C -0.770 175.285 176.300 -0.408 0.000 1.173 12 M CA -0.490 54.549 55.300 -0.436 0.000 0.905 12 M CB 2.874 35.338 32.600 -0.227 0.000 1.692 12 M HN 0.655 nan 8.290 nan 0.000 0.462 13 R N 1.567 121.901 120.500 -0.277 0.000 2.573 13 R HA 0.839 3.899 4.340 -2.134 0.000 0.272 13 R C -0.915 175.456 176.300 0.120 0.000 1.009 13 R CA -0.467 55.566 56.100 -0.111 0.000 1.059 13 R CB 1.452 31.702 30.300 -0.084 0.000 1.112 13 R HN 0.596 nan 8.270 nan 0.000 0.517 14 F N -1.554 118.399 119.950 0.004 0.000 2.599 14 F HA 0.630 3.887 4.527 -2.117 0.000 0.311 14 F C -1.243 174.526 175.800 -0.051 0.000 1.076 14 F CA -1.325 56.637 58.000 -0.064 0.000 0.937 14 F CB 1.448 40.346 39.000 -0.170 0.000 1.282 14 F HN -0.005 nan 8.300 nan 0.000 0.460 15 K N 1.605 122.148 120.400 0.239 0.000 2.316 15 K HA 0.618 3.658 4.320 -2.134 0.000 0.251 15 K C -1.080 175.729 176.600 0.347 0.000 0.934 15 K CA -0.626 55.791 56.287 0.217 0.000 0.802 15 K CB 2.061 34.632 32.500 0.118 0.000 1.171 15 K HN 0.945 nan 8.250 nan 0.000 0.426 16 T N 0.531 115.334 114.554 0.414 0.000 2.906 16 T HA 0.452 3.522 4.350 -2.134 0.000 0.295 16 T C -1.854 173.104 174.700 0.431 0.000 1.061 16 T CA -0.594 61.801 62.100 0.492 0.000 1.000 16 T CB 0.945 70.231 68.868 0.696 0.000 1.103 16 T HN 0.706 nan 8.240 nan 0.000 0.486 17 H N 3.094 122.344 119.070 0.299 0.000 2.759 17 H HA 0.665 3.939 4.556 -2.136 0.000 0.354 17 H C -1.049 174.424 175.328 0.242 0.000 1.074 17 H CA -0.726 55.466 56.048 0.240 0.000 1.226 17 H CB 1.434 31.287 29.762 0.152 0.000 1.648 17 H HN 0.706 nan 8.280 nan 0.000 0.529 18 M N 4.293 123.751 119.600 -0.236 0.000 2.393 18 M HA 0.452 3.652 4.480 -2.134 0.000 0.316 18 M C -1.546 174.497 176.300 -0.429 0.000 1.087 18 M CA -0.406 54.785 55.300 -0.182 0.000 0.937 18 M CB 1.687 34.388 32.600 0.168 0.000 1.668 18 M HN 0.750 nan 8.290 nan 0.000 0.438 19 E N 3.105 123.095 120.200 -0.350 0.000 2.176 19 E HA 0.709 3.779 4.350 -2.134 0.000 0.267 19 E C -0.646 175.725 176.600 -0.381 0.000 0.893 19 E CA -0.816 55.391 56.400 -0.322 0.000 0.761 19 E CB 2.240 31.861 29.700 -0.132 0.000 1.133 19 E HN 0.899 nan 8.360 nan 0.000 0.409 20 G N 0.695 109.067 108.800 -0.712 0.000 2.708 20 G HA2 0.538 3.218 3.960 -2.134 0.000 0.289 20 G HA3 0.538 3.218 3.960 -2.134 0.000 0.289 20 G C -1.370 173.154 174.900 -0.626 0.000 1.416 20 G CA -0.579 44.094 45.100 -0.712 0.000 0.829 20 G HN 0.308 nan 8.290 nan 0.000 0.480 21 S N -1.081 114.544 115.700 -0.125 0.000 2.572 21 S HA 0.627 3.817 4.470 -2.134 0.000 0.274 21 S C -1.424 173.286 174.600 0.184 0.000 1.150 21 S CA -0.495 57.757 58.200 0.086 0.000 0.944 21 S CB 1.664 64.854 63.200 -0.017 0.000 1.071 21 S HN 0.910 nan 8.310 nan 0.000 0.479 22 V N 5.169 125.222 119.914 0.233 0.000 2.483 22 V HA 0.493 3.332 4.120 -2.134 0.000 0.297 22 V C -0.167 175.948 176.094 0.035 0.000 1.027 22 V CA -0.824 61.448 62.300 -0.046 0.000 0.855 22 V CB 1.201 32.580 31.823 -0.742 0.000 0.995 22 V HN 1.050 nan 8.190 nan 0.000 0.424 23 N N 3.973 122.716 118.700 0.071 0.000 2.716 23 N HA -0.214 3.245 4.740 -2.134 0.000 0.250 23 N C 1.139 176.714 175.510 0.108 0.000 1.033 23 N CA 1.901 55.008 53.050 0.095 0.000 0.727 23 N CB -0.979 37.569 38.487 0.102 0.000 0.950 23 N HN 1.504 nan 8.380 nan 0.000 0.541 24 G N -1.733 107.123 108.800 0.095 0.000 2.195 24 G HA2 -0.358 2.321 3.960 -2.134 0.000 0.246 24 G HA3 -0.358 2.321 3.960 -2.134 0.000 0.246 24 G C -0.122 174.858 174.900 0.133 0.000 0.984 24 G CA 0.429 45.579 45.100 0.083 0.000 0.633 24 G HN 0.819 nan 8.290 nan 0.000 0.525 25 H N 1.802 120.959 119.070 0.144 0.000 2.761 25 H HA 0.579 3.854 4.556 -2.135 0.000 0.284 25 H C 0.383 175.913 175.328 0.336 0.000 1.105 25 H CA -0.227 55.961 56.048 0.233 0.000 1.352 25 H CB 0.309 30.251 29.762 0.300 0.000 1.423 25 H HN 0.437 nan 8.280 nan 0.000 0.464 26 E N 4.934 125.072 120.200 -0.104 0.000 2.354 26 E HA 0.261 3.331 4.350 -2.134 0.000 0.269 26 E C -0.824 175.840 176.600 0.107 0.000 1.036 26 E CA -0.242 56.143 56.400 -0.025 0.000 0.876 26 E CB 0.951 30.600 29.700 -0.084 0.000 1.009 26 E HN 0.526 nan 8.360 nan 0.000 0.416 27 F N -0.762 119.237 119.950 0.081 0.000 2.713 27 F HA 0.553 3.798 4.527 -2.136 0.000 0.311 27 F C -0.998 174.869 175.800 0.111 0.000 1.141 27 F CA -1.090 56.991 58.000 0.135 0.000 0.939 27 F CB 1.370 40.534 39.000 0.273 0.000 1.325 27 F HN 0.196 nan 8.300 nan 0.000 0.453 28 E N 1.668 121.998 120.200 0.218 0.000 2.317 28 E HA 0.716 3.785 4.350 -2.134 0.000 0.270 28 E C -1.517 175.254 176.600 0.285 0.000 0.885 28 E CA -0.921 55.547 56.400 0.113 0.000 0.760 28 E CB 3.450 33.212 29.700 0.104 0.000 1.227 28 E HN 0.613 nan 8.360 nan 0.000 0.434 29 I N 1.696 122.402 120.570 0.228 0.000 2.582 29 I HA 0.270 3.160 4.170 -2.134 0.000 0.292 29 I C -0.584 175.669 176.117 0.226 0.000 1.066 29 I CA -0.765 60.714 61.300 0.299 0.000 1.053 29 I CB 1.967 40.250 38.000 0.471 0.000 1.241 29 I HN 0.258 nan 8.210 nan 0.000 0.421 30 E N 3.951 124.280 120.200 0.216 0.000 2.212 30 E HA 0.734 3.804 4.350 -2.134 0.000 0.268 30 E C -0.467 176.214 176.600 0.136 0.000 0.902 30 E CA -0.561 55.969 56.400 0.217 0.000 0.779 30 E CB 2.718 32.540 29.700 0.204 0.000 1.172 30 E HN 0.821 nan 8.360 nan 0.000 0.409 31 G N 1.276 110.161 108.800 0.141 0.000 2.690 31 G HA2 0.591 3.271 3.960 -2.134 0.000 0.291 31 G HA3 0.591 3.271 3.960 -2.134 0.000 0.291 31 G C -1.179 173.763 174.900 0.070 0.000 1.403 31 G CA -0.638 44.504 45.100 0.071 0.000 0.864 31 G HN 0.328 nan 8.290 nan 0.000 0.480 32 E N -0.511 119.655 120.200 -0.057 0.000 2.256 32 E HA 0.611 3.681 4.350 -2.134 0.000 0.268 32 E C -0.341 175.974 176.600 -0.475 0.000 0.877 32 E CA -0.972 55.310 56.400 -0.196 0.000 0.757 32 E CB 2.666 32.298 29.700 -0.113 0.000 1.183 32 E HN 0.715 nan 8.360 nan 0.000 0.418 33 G N 1.591 109.745 108.800 -1.077 0.000 2.733 33 G HA2 0.679 3.359 3.960 -2.134 0.000 0.288 33 G HA3 0.679 3.359 3.960 -2.134 0.000 0.288 33 G C -1.216 173.196 174.900 -0.813 0.000 1.373 33 G CA -0.602 43.720 45.100 -1.296 0.000 0.895 33 G HN 0.555 nan 8.290 nan 0.000 0.479 34 E N -1.382 118.561 120.200 -0.429 0.000 2.407 34 E HA 0.680 3.750 4.350 -2.134 0.000 0.279 34 E C -0.480 176.090 176.600 -0.050 0.000 1.012 34 E CA -0.799 55.487 56.400 -0.189 0.000 0.800 34 E CB 1.718 31.405 29.700 -0.023 0.000 1.276 34 E HN 1.549 nan 8.360 nan 0.000 0.452 35 G N 0.598 109.413 108.800 0.024 0.000 2.341 35 G HA2 0.364 3.043 3.960 -2.134 0.000 0.299 35 G HA3 0.364 3.043 3.960 -2.134 0.000 0.299 35 G C -1.588 173.529 174.900 0.362 0.000 1.274 35 G CA -1.085 44.164 45.100 0.249 0.000 0.853 35 G HN 0.358 nan 8.290 nan 0.000 0.493 36 R N 0.969 121.710 120.500 0.401 0.000 2.272 36 R HA 0.348 3.407 4.340 -2.134 0.000 0.323 36 R C -1.997 174.440 176.300 0.228 0.000 1.002 36 R CA -1.592 54.691 56.100 0.305 0.000 0.900 36 R CB 2.330 32.801 30.300 0.284 0.000 1.151 36 R HN 0.176 nan 8.270 nan 0.000 0.507 37 P HA -0.139 nan 4.420 nan 0.000 0.218 37 P C 0.269 177.392 177.300 -0.295 0.000 1.149 37 P CA 1.264 64.155 63.100 -0.348 0.000 0.817 37 P CB 0.164 31.436 31.700 -0.713 0.000 0.785 38 Y N -0.926 119.399 120.300 0.040 0.000 2.519 38 Y HA 0.048 3.313 4.550 -2.142 0.000 0.287 38 Y C 2.367 178.301 175.900 0.055 0.000 1.128 38 Y CA 0.555 58.683 58.100 0.046 0.000 1.282 38 Y CB -0.422 38.061 38.460 0.039 0.000 1.027 38 Y HN 0.049 nan 8.280 nan 0.000 0.551 39 E N -0.039 120.276 120.200 0.191 0.000 2.385 39 E HA 0.105 3.175 4.350 -2.134 0.000 0.194 39 E C 1.401 178.061 176.600 0.099 0.000 1.013 39 E CA 0.642 57.128 56.400 0.144 0.000 0.866 39 E CB 0.024 29.823 29.700 0.165 0.000 0.832 39 E HN 0.412 nan 8.360 nan 0.000 0.500 40 G N 1.518 110.376 108.800 0.096 0.000 2.137 40 G HA2 -0.256 2.424 3.960 -2.134 0.000 0.237 40 G HA3 -0.256 2.424 3.960 -2.134 0.000 0.237 40 G C 0.181 175.116 174.900 0.059 0.000 1.002 40 G CA 0.612 45.744 45.100 0.054 0.000 0.702 40 G HN 0.429 nan 8.290 nan 0.000 0.515 41 T N -2.398 112.233 114.554 0.129 0.000 2.887 41 T HA 0.798 3.867 4.350 -2.134 0.000 0.288 41 T C -0.615 174.137 174.700 0.088 0.000 1.021 41 T CA 0.169 62.308 62.100 0.064 0.000 1.000 41 T CB 2.502 71.484 68.868 0.190 0.000 1.034 41 T HN 1.371 nan 8.240 nan 0.000 0.467 42 Q N 0.185 119.936 119.800 -0.082 0.000 2.578 42 Q HA 0.643 3.702 4.340 -2.134 0.000 0.284 42 Q C -1.582 174.422 176.000 0.006 0.000 0.960 42 Q CA -1.052 54.710 55.803 -0.069 0.000 0.809 42 Q CB 1.840 30.371 28.738 -0.346 0.000 1.462 42 Q HN 0.695 nan 8.270 nan 0.000 0.392 43 T N -0.312 114.292 114.554 0.084 0.000 2.907 43 T HA 0.881 3.950 4.350 -2.134 0.000 0.292 43 T C -1.629 173.093 174.700 0.038 0.000 1.043 43 T CA 0.006 62.192 62.100 0.144 0.000 1.003 43 T CB 1.767 70.754 68.868 0.199 0.000 1.084 43 T HN 0.895 nan 8.240 nan 0.000 0.483 44 A N 3.177 126.048 122.820 0.084 0.000 2.486 44 A HA 0.757 3.797 4.320 -2.134 0.000 0.300 44 A C -1.005 176.585 177.584 0.011 0.000 1.048 44 A CA -0.847 51.197 52.037 0.013 0.000 0.696 44 A CB 1.631 20.766 19.000 0.224 0.000 1.278 44 A HN 0.803 nan 8.150 nan 0.000 0.405 45 K N 2.684 123.052 120.400 -0.055 0.000 2.339 45 K HA 0.576 3.616 4.320 -2.134 0.000 0.264 45 K C -1.387 175.178 176.600 -0.058 0.000 0.986 45 K CA -0.576 55.681 56.287 -0.050 0.000 0.866 45 K CB 0.635 33.103 32.500 -0.053 0.000 1.103 45 K HN 0.543 nan 8.250 nan 0.000 0.441 46 L N 3.948 125.129 121.223 -0.070 0.000 2.329 46 L HA 0.520 3.580 4.340 -2.134 0.000 0.279 46 L C -0.374 176.482 176.870 -0.023 0.000 1.014 46 L CA -0.618 54.185 54.840 -0.062 0.000 0.814 46 L CB 1.305 43.334 42.059 -0.050 0.000 1.257 46 L HN 0.653 nan 8.230 nan 0.000 0.424 47 K N 1.987 122.416 120.400 0.047 0.000 2.397 47 K HA 0.520 3.560 4.320 -2.134 0.000 0.253 47 K C -0.978 175.713 176.600 0.152 0.000 0.932 47 K CA -0.813 55.513 56.287 0.066 0.000 0.795 47 K CB 2.914 35.445 32.500 0.051 0.000 1.159 47 K HN 0.199 nan 8.250 nan 0.000 0.424 48 V N 3.065 123.080 119.914 0.169 0.000 2.439 48 V HA -0.021 2.819 4.120 -2.134 0.000 0.271 48 V C 1.383 177.582 176.094 0.175 0.000 1.040 48 V CA 0.335 62.771 62.300 0.227 0.000 1.002 48 V CB 0.450 32.405 31.823 0.221 0.000 1.000 48 V HN 1.018 nan 8.190 nan 0.000 0.477 49 T N 1.468 116.138 114.554 0.193 0.000 3.037 49 T HA 0.277 3.346 4.350 -2.134 0.000 0.251 49 T C 0.446 175.236 174.700 0.150 0.000 1.079 49 T CA 0.055 62.248 62.100 0.155 0.000 1.067 49 T CB 0.234 69.198 68.868 0.159 0.000 0.948 49 T HN 0.560 nan 8.240 nan 0.000 0.496 50 K N -0.134 120.377 120.400 0.184 0.000 2.542 50 K HA 0.532 3.572 4.320 -2.134 0.000 0.259 50 K C 0.263 176.993 176.600 0.217 0.000 0.932 50 K CA -0.609 55.776 56.287 0.163 0.000 0.820 50 K CB 1.952 34.531 32.500 0.132 0.000 1.345 50 K HN 0.067 nan 8.250 nan 0.000 0.432 51 G N 0.829 109.737 108.800 0.180 0.000 2.148 51 G HA2 -0.242 2.437 3.960 -2.134 0.000 0.254 51 G HA3 -0.242 2.437 3.960 -2.134 0.000 0.254 51 G C 0.339 175.447 174.900 0.347 0.000 0.981 51 G CA 0.072 45.313 45.100 0.234 0.000 0.670 51 G HN 0.839 nan 8.290 nan 0.000 0.528 52 G N 0.165 109.098 108.800 0.220 0.000 2.476 52 G HA2 0.703 3.382 3.960 -2.134 0.000 0.286 52 G HA3 0.703 3.382 3.960 -2.134 0.000 0.286 52 G C -1.153 173.811 174.900 0.106 0.000 1.177 52 G CA -0.390 44.798 45.100 0.148 0.000 0.870 52 G HN 0.335 nan 8.290 nan 0.000 0.528 53 P HA 0.285 nan 4.420 nan 0.000 0.277 53 P C -0.257 176.967 177.300 -0.126 0.000 1.240 53 P CA -0.459 62.632 63.100 -0.015 0.000 0.798 53 P CB 1.288 32.972 31.700 -0.027 0.000 0.979 54 L N 3.280 124.340 121.223 -0.272 0.000 2.397 54 L HA 0.199 3.259 4.340 -2.134 0.000 0.271 54 L C -1.189 175.285 176.870 -0.660 0.000 1.148 54 L CA -1.477 52.975 54.840 -0.647 0.000 0.825 54 L CB 0.471 41.898 42.059 -1.052 0.000 1.117 54 L HN 0.314 nan 8.230 nan 0.000 0.456 55 P HA 0.111 nan 4.420 nan 0.000 0.254 55 P C -0.832 176.327 177.300 -0.235 0.000 1.494 55 P CA 0.194 63.074 63.100 -0.367 0.000 0.961 55 P CB -0.160 31.383 31.700 -0.262 0.000 1.493 56 F N -2.635 117.139 119.950 -0.293 0.000 2.685 56 F HA 0.776 4.022 4.527 -2.135 0.000 0.315 56 F C -0.843 174.761 175.800 -0.325 0.000 1.126 56 F CA -2.402 55.406 58.000 -0.320 0.000 0.950 56 F CB 0.388 39.166 39.000 -0.370 0.000 1.360 56 F HN -0.196 nan 8.300 nan 0.000 0.469 57 A N 2.713 125.478 122.820 -0.093 0.000 2.524 57 A HA 0.037 3.076 4.320 -2.134 0.000 0.250 57 A C 0.833 178.370 177.584 -0.078 0.000 1.078 57 A CA -0.140 51.781 52.037 -0.194 0.000 0.761 57 A CB -0.390 18.484 19.000 -0.211 0.000 1.012 57 A HN 1.070 nan 8.150 nan 0.000 0.500 58 W N 2.694 123.761 121.300 -0.389 0.000 2.331 58 W HA -0.205 3.173 4.660 -2.137 0.000 0.291 58 W C 0.414 176.953 176.519 0.033 0.000 1.214 58 W CA 2.153 59.388 57.345 -0.183 0.000 1.228 58 W CB -0.072 29.245 29.460 -0.239 0.000 1.135 58 W HN 0.847 nan 8.180 nan 0.000 0.537 59 D N 0.953 121.385 120.400 0.055 0.000 2.228 59 D HA -0.234 3.126 4.640 -2.134 0.000 0.203 59 D C 1.977 178.450 176.300 0.289 0.000 0.988 59 D CA 2.093 56.157 54.000 0.106 0.000 0.864 59 D CB -0.653 40.016 40.800 -0.217 0.000 0.928 59 D HN 0.512 nan 8.370 nan 0.000 0.469 60 I N -2.295 118.367 120.570 0.153 0.000 2.676 60 I HA -0.104 2.786 4.170 -2.134 0.000 0.259 60 I C 1.858 178.058 176.117 0.138 0.000 1.194 60 I CA 0.819 62.282 61.300 0.273 0.000 1.473 60 I CB -0.229 37.792 38.000 0.035 0.000 1.096 60 I HN -0.103 nan 8.210 nan 0.000 0.443 61 L N 1.226 122.392 121.223 -0.094 0.000 2.307 61 L HA 0.012 3.072 4.340 -2.134 0.000 0.211 61 L C 2.896 179.646 176.870 -0.199 0.000 1.099 61 L CA 0.960 55.641 54.840 -0.265 0.000 0.816 61 L CB -0.606 41.129 42.059 -0.539 0.000 0.952 61 L HN 0.391 nan 8.230 nan 0.000 0.455 62 S N 0.532 116.220 115.700 -0.020 0.000 2.383 62 S HA -0.076 3.114 4.470 -2.134 0.000 0.229 62 S C -0.655 174.059 174.600 0.190 0.000 1.030 62 S CA 0.838 59.221 58.200 0.305 0.000 1.002 62 S CB -1.681 61.833 63.200 0.524 0.000 0.829 62 S HN 0.252 nan 8.310 nan 0.000 0.467 63 P HA 0.112 nan 4.420 nan 0.000 0.241 63 P C 0.926 178.133 177.300 -0.155 0.000 1.191 63 P CA 0.591 63.581 63.100 -0.183 0.000 0.771 63 P CB -0.027 31.425 31.700 -0.412 0.000 0.929 64 Q N -1.475 118.237 119.800 -0.147 0.000 2.425 64 Q HA 0.162 3.221 4.340 -2.134 0.000 0.204 64 Q C 0.549 176.425 176.000 -0.206 0.000 0.933 64 Q CA 0.459 56.178 55.803 -0.140 0.000 0.939 64 Q CB -0.248 28.295 28.738 -0.326 0.000 1.044 64 Q HN 0.342 nan 8.270 nan 0.000 0.513 70 K N 0.876 121.332 120.400 0.093 0.000 2.486 70 K HA 0.197 3.237 4.320 -2.134 0.000 0.194 70 K C 1.868 178.484 176.600 0.027 0.000 1.033 70 K CA 0.815 57.115 56.287 0.021 0.000 1.004 70 K CB -0.072 32.315 32.500 -0.188 0.000 0.798 70 K HN 0.606 nan 8.250 nan 0.000 0.495 71 A N 0.125 122.998 122.820 0.088 0.000 2.121 71 A HA -0.117 2.923 4.320 -2.134 0.000 0.218 71 A C 0.606 178.058 177.584 -0.221 0.000 1.154 71 A CA 0.837 52.796 52.037 -0.130 0.000 0.679 71 A CB -0.326 18.312 19.000 -0.604 0.000 0.795 71 A HN 0.223 nan 8.150 nan 0.000 0.458 72 Y N -0.185 120.060 120.300 -0.091 0.000 2.883 72 Y HA 0.426 3.681 4.550 -2.159 0.000 0.385 72 Y C -0.233 175.624 175.900 -0.073 0.000 1.067 72 Y CA -0.471 57.592 58.100 -0.061 0.000 1.682 72 Y CB 0.217 38.679 38.460 0.003 0.000 1.606 72 Y HN -0.042 nan 8.280 nan 0.000 0.508 73 V N 1.156 121.086 119.914 0.027 0.000 2.448 73 V HA 0.232 3.072 4.120 -2.134 0.000 0.295 73 V C 0.004 176.066 176.094 -0.052 0.000 1.025 73 V CA -1.631 60.630 62.300 -0.066 0.000 0.859 73 V CB 1.886 33.649 31.823 -0.100 0.000 0.988 73 V HN 0.235 nan 8.190 nan 0.000 0.431 74 K N 3.628 123.952 120.400 -0.127 0.000 2.383 74 K HA 0.263 3.303 4.320 -2.134 0.000 0.286 74 K C -0.910 175.556 176.600 -0.223 0.000 1.051 74 K CA -0.105 56.137 56.287 -0.076 0.000 0.974 74 K CB 0.132 32.604 32.500 -0.047 0.000 0.968 74 K HN 0.778 nan 8.250 nan 0.000 0.475 75 H N 4.069 123.105 119.070 -0.057 0.000 2.489 75 H HA 0.315 3.590 4.556 -2.136 0.000 0.343 75 H C -2.031 173.245 175.328 -0.088 0.000 1.086 75 H CA -1.580 54.399 56.048 -0.114 0.000 1.198 75 H CB 1.290 30.965 29.762 -0.144 0.000 1.490 75 H HN 0.610 nan 8.280 nan 0.000 0.504 76 P HA 0.076 nan 4.420 nan 0.000 0.272 76 P C 0.409 177.697 177.300 -0.020 0.000 1.240 76 P CA -0.366 62.709 63.100 -0.041 0.000 0.791 76 P CB 0.857 32.497 31.700 -0.100 0.000 0.978 77 A N 1.670 124.484 122.820 -0.010 0.000 2.019 77 A HA -0.187 2.852 4.320 -2.134 0.000 0.219 77 A C 1.553 179.128 177.584 -0.014 0.000 1.164 77 A CA 1.872 53.907 52.037 -0.004 0.000 0.644 77 A CB -1.185 17.815 19.000 -0.000 0.000 0.805 77 A HN 0.700 nan 8.150 nan 0.000 0.449 78 D N -0.574 119.814 120.400 -0.021 0.000 2.363 78 D HA 0.031 3.390 4.640 -2.134 0.000 0.226 78 D C 0.308 176.596 176.300 -0.018 0.000 1.020 78 D CA 0.214 54.215 54.000 0.001 0.000 0.892 78 D CB -0.298 40.534 40.800 0.053 0.000 0.900 78 D HN 0.451 nan 8.370 nan 0.000 0.531 79 I N 1.209 121.721 120.570 -0.096 0.000 2.420 79 I HA 0.246 3.136 4.170 -2.134 0.000 0.282 79 I C -2.448 173.567 176.117 -0.170 0.000 1.019 79 I CA -2.385 58.814 61.300 -0.168 0.000 1.130 79 I CB 1.925 39.700 38.000 -0.374 0.000 1.262 79 I HN -0.396 nan 8.210 nan 0.000 0.454 80 P HA -0.071 nan 4.420 nan 0.000 0.262 80 P C -0.384 176.756 177.300 -0.267 0.000 1.182 80 P CA 0.081 63.104 63.100 -0.129 0.000 0.761 80 P CB 0.475 32.144 31.700 -0.051 0.000 0.795 81 D N 2.693 122.906 120.400 -0.312 0.000 2.713 81 D HA -0.013 3.346 4.640 -2.134 0.000 0.229 81 D C 1.017 177.174 176.300 -0.238 0.000 1.136 81 D CA -0.388 53.300 54.000 -0.520 0.000 1.010 81 D CB -0.634 39.900 40.800 -0.444 0.000 1.084 81 D HN 0.305 nan 8.370 nan 0.000 0.495 82 Y N 1.896 122.021 120.300 -0.293 0.000 2.096 82 Y HA -0.299 2.972 4.550 -2.133 0.000 0.278 82 Y C 1.579 177.343 175.900 -0.227 0.000 1.192 82 Y CA 1.887 59.864 58.100 -0.204 0.000 1.143 82 Y CB -0.070 38.285 38.460 -0.176 0.000 0.963 82 Y HN 0.333 nan 8.280 nan 0.000 0.505 83 L N -0.466 120.572 121.223 -0.309 0.000 2.179 83 L HA -0.154 2.905 4.340 -2.134 0.000 0.208 83 L C 2.452 179.228 176.870 -0.157 0.000 1.096 83 L CA 1.205 55.736 54.840 -0.515 0.000 0.779 83 L CB -0.463 41.154 42.059 -0.736 0.000 0.922 83 L HN 0.113 nan 8.230 nan 0.000 0.443 84 K N 0.372 120.744 120.400 -0.047 0.000 2.057 84 K HA -0.123 2.917 4.320 -2.134 0.000 0.207 84 K C 2.056 178.758 176.600 0.169 0.000 1.049 84 K CA 1.139 57.524 56.287 0.163 0.000 0.931 84 K CB -0.174 32.338 32.500 0.020 0.000 0.714 84 K HN 0.240 nan 8.250 nan 0.000 0.440 85 L N 1.296 122.510 121.223 -0.014 0.000 2.265 85 L HA -0.162 2.898 4.340 -2.134 0.000 0.215 85 L C 2.461 179.282 176.870 -0.080 0.000 1.117 85 L CA 1.051 55.874 54.840 -0.029 0.000 0.782 85 L CB -0.555 41.465 42.059 -0.064 0.000 0.914 85 L HN 0.254 nan 8.230 nan 0.000 0.441 86 S N -0.566 115.002 115.700 -0.221 0.000 2.469 86 S HA -0.082 3.108 4.470 -2.134 0.000 0.238 86 S C 0.664 175.083 174.600 -0.302 0.000 0.998 86 S CA 0.170 58.169 58.200 -0.335 0.000 0.957 86 S CB -0.526 62.380 63.200 -0.490 0.000 0.764 86 S HN 0.164 nan 8.310 nan 0.000 0.514 87 F N 2.414 122.407 119.950 0.072 0.000 2.371 87 F HA 0.407 3.663 4.527 -2.120 0.000 0.329 87 F C -0.914 174.925 175.800 0.066 0.000 1.107 87 F CA -2.182 55.886 58.000 0.114 0.000 1.137 87 F CB 0.828 39.945 39.000 0.196 0.000 1.214 87 F HN -0.060 nan 8.300 nan 0.000 0.536 88 P HA -0.070 nan 4.420 nan 0.000 0.240 88 P C 0.964 178.416 177.300 0.253 0.000 1.190 88 P CA 0.900 64.195 63.100 0.326 0.000 0.781 88 P CB 0.178 31.983 31.700 0.174 0.000 0.931 89 E N 0.471 120.725 120.200 0.090 0.000 2.072 89 E HA 0.068 3.137 4.350 -2.134 0.000 0.191 89 E C 1.024 177.597 176.600 -0.045 0.000 0.985 89 E CA 1.123 57.541 56.400 0.029 0.000 0.801 89 E CB -0.178 29.518 29.700 -0.007 0.000 0.750 89 E HN 0.194 nan 8.360 nan 0.000 0.452 90 G N -0.474 108.167 108.800 -0.266 0.000 2.472 90 G HA2 -0.120 2.560 3.960 -2.134 0.000 0.205 90 G HA3 -0.120 2.560 3.960 -2.134 0.000 0.205 90 G C -0.616 174.124 174.900 -0.267 0.000 1.270 90 G CA -0.368 44.379 45.100 -0.588 0.000 0.974 90 G HN 0.397 nan 8.290 nan 0.000 0.542 91 F N -1.264 118.500 119.950 -0.310 0.000 2.662 91 F HA 0.918 4.163 4.527 -2.137 0.000 0.312 91 F C -0.680 175.114 175.800 -0.011 0.000 1.113 91 F CA -1.354 56.559 58.000 -0.146 0.000 0.951 91 F CB 1.493 40.396 39.000 -0.161 0.000 1.344 91 F HN 0.632 nan 8.300 nan 0.000 0.462 92 K N 1.859 122.380 120.400 0.201 0.000 2.328 92 K HA 0.537 3.577 4.320 -2.134 0.000 0.246 92 K C -1.677 175.117 176.600 0.323 0.000 0.955 92 K CA -0.767 55.556 56.287 0.060 0.000 0.817 92 K CB 2.552 35.041 32.500 -0.018 0.000 1.208 92 K HN 0.822 nan 8.250 nan 0.000 0.432 93 W N 0.754 122.065 121.300 0.019 0.000 3.083 93 W HA 0.592 3.969 4.660 -2.138 0.000 0.333 93 W C -1.388 175.028 176.519 -0.173 0.000 1.217 93 W CA -0.755 56.536 57.345 -0.090 0.000 1.170 93 W CB 1.034 30.436 29.460 -0.097 0.000 1.437 93 W HN 0.439 nan 8.180 nan 0.000 0.557 94 E N 1.832 122.094 120.200 0.104 0.000 2.292 94 E HA 0.531 3.601 4.350 -2.134 0.000 0.272 94 E C -1.128 175.491 176.600 0.031 0.000 0.881 94 E CA -0.815 55.585 56.400 -0.000 0.000 0.754 94 E CB 3.281 32.939 29.700 -0.069 0.000 1.201 94 E HN 0.438 nan 8.360 nan 0.000 0.425 95 R N 1.688 122.225 120.500 0.062 0.000 2.744 95 R HA 0.786 3.846 4.340 -2.134 0.000 0.279 95 R C -1.761 174.525 176.300 -0.023 0.000 0.977 95 R CA -0.942 55.170 56.100 0.020 0.000 0.906 95 R CB 1.910 32.295 30.300 0.143 0.000 1.197 95 R HN 0.396 nan 8.270 nan 0.000 0.463 96 V N 5.521 125.400 119.914 -0.058 0.000 2.588 96 V HA 0.528 3.367 4.120 -2.134 0.000 0.304 96 V C -1.099 174.942 176.094 -0.089 0.000 1.042 96 V CA -0.703 61.566 62.300 -0.052 0.000 0.877 96 V CB 1.956 33.748 31.823 -0.051 0.000 0.996 96 V HN 0.836 nan 8.190 nan 0.000 0.425 97 M N 6.747 126.302 119.600 -0.075 0.000 2.125 97 M HA 0.555 3.755 4.480 -2.134 0.000 0.321 97 M C -0.795 175.397 176.300 -0.179 0.000 0.983 97 M CA -0.397 54.786 55.300 -0.196 0.000 0.934 97 M CB 1.499 33.972 32.600 -0.211 0.000 1.542 97 M HN 0.516 nan 8.290 nan 0.000 0.424 98 N N 3.513 122.067 118.700 -0.242 0.000 2.485 98 N HA 0.419 3.879 4.740 -2.134 0.000 0.243 98 N C -1.254 174.116 175.510 -0.233 0.000 0.987 98 N CA -0.045 52.915 53.050 -0.149 0.000 0.940 98 N CB 0.874 39.297 38.487 -0.106 0.000 1.122 98 N HN 0.412 nan 8.380 nan 0.000 0.509 99 F N 0.760 120.640 119.950 -0.117 0.000 2.370 99 F HA 0.124 3.370 4.527 -2.135 0.000 0.324 99 F C 2.127 177.830 175.800 -0.161 0.000 1.116 99 F CA -0.640 57.251 58.000 -0.182 0.000 1.123 99 F CB 1.050 39.991 39.000 -0.098 0.000 1.238 99 F HN 0.474 nan 8.300 nan 0.000 0.536 100 E N -0.304 119.865 120.200 -0.051 0.000 2.338 100 E HA -0.175 2.895 4.350 -2.134 0.000 0.197 100 E C 0.393 177.046 176.600 0.089 0.000 1.007 100 E CA 1.308 57.705 56.400 -0.004 0.000 0.849 100 E CB -0.374 29.306 29.700 -0.032 0.000 0.774 100 E HN 0.661 nan 8.360 nan 0.000 0.506 101 D N -0.441 120.080 120.400 0.202 0.000 2.388 101 D HA 0.151 3.511 4.640 -2.134 0.000 0.221 101 D C 1.220 177.569 176.300 0.082 0.000 1.133 101 D CA 0.243 54.347 54.000 0.174 0.000 0.831 101 D CB 0.561 41.512 40.800 0.252 0.000 0.962 101 D HN 0.313 nan 8.370 nan 0.000 0.502 102 G N -0.757 108.066 108.800 0.038 0.000 2.232 102 G HA2 -0.165 2.515 3.960 -2.134 0.000 0.226 102 G HA3 -0.165 2.515 3.960 -2.134 0.000 0.226 102 G C 0.714 175.520 174.900 -0.157 0.000 0.996 102 G CA -0.152 44.923 45.100 -0.041 0.000 0.626 102 G HN 0.773 nan 8.290 nan 0.000 0.509 103 G N -0.533 108.092 108.800 -0.292 0.000 2.491 103 G HA2 0.576 3.255 3.960 -2.134 0.000 0.242 103 G HA3 0.576 3.255 3.960 -2.134 0.000 0.242 103 G C -0.265 174.368 174.900 -0.444 0.000 1.266 103 G CA 0.647 45.181 45.100 -0.944 0.000 0.844 103 G HN 1.334 nan 8.290 nan 0.000 0.571 104 V N 2.461 122.115 119.914 -0.432 0.000 2.760 104 V HA 0.662 3.502 4.120 -2.134 0.000 0.309 104 V C -0.842 175.308 176.094 0.093 0.000 1.077 104 V CA -0.609 61.670 62.300 -0.035 0.000 0.910 104 V CB 2.240 34.036 31.823 -0.044 0.000 1.008 104 V HN 0.590 nan 8.190 nan 0.000 0.424 105 V N 5.236 125.295 119.914 0.242 0.000 2.604 105 V HA 0.724 3.564 4.120 -2.134 0.000 0.305 105 V C 0.051 176.213 176.094 0.113 0.000 1.043 105 V CA -0.144 62.295 62.300 0.230 0.000 0.888 105 V CB 2.381 34.416 31.823 0.352 0.000 0.995 105 V HN 1.068 nan 8.190 nan 0.000 0.429 106 T N 1.571 116.165 114.554 0.068 0.000 2.885 106 T HA 0.889 3.959 4.350 -2.134 0.000 0.285 106 T C -0.909 173.740 174.700 -0.084 0.000 1.019 106 T CA -0.752 61.339 62.100 -0.016 0.000 1.010 106 T CB 1.896 70.735 68.868 -0.047 0.000 1.022 106 T HN 0.421 nan 8.240 nan 0.000 0.466 107 V N 1.841 121.692 119.914 -0.105 0.000 2.808 107 V HA 0.768 3.608 4.120 -2.134 0.000 0.308 107 V C -0.001 175.927 176.094 -0.278 0.000 1.099 107 V CA -0.925 61.265 62.300 -0.183 0.000 0.920 107 V CB 2.032 33.809 31.823 -0.077 0.000 1.014 107 V HN 1.321 nan 8.190 nan 0.000 0.425 108 T N 0.788 115.102 114.554 -0.400 0.000 2.887 108 T HA 0.811 3.881 4.350 -2.134 0.000 0.288 108 T C -0.990 173.308 174.700 -0.670 0.000 1.021 108 T CA -0.686 61.134 62.100 -0.466 0.000 1.000 108 T CB 2.508 71.188 68.868 -0.313 0.000 1.034 108 T HN 0.675 nan 8.240 nan 0.000 0.467 109 Q N 1.204 120.496 119.800 -0.848 0.000 2.340 109 Q HA 0.321 3.380 4.340 -2.134 0.000 0.276 109 Q C -2.223 173.396 176.000 -0.635 0.000 1.048 109 Q CA -0.470 54.770 55.803 -0.939 0.000 0.832 109 Q CB 2.889 30.475 28.738 -1.919 0.000 1.373 109 Q HN 0.938 nan 8.270 nan 0.000 0.409 110 D N 1.007 121.169 120.400 -0.396 0.000 2.498 110 D HA 0.497 3.857 4.640 -2.134 0.000 0.247 110 D C -1.321 174.865 176.300 -0.190 0.000 1.070 110 D CA -0.136 53.706 54.000 -0.264 0.000 0.842 110 D CB 1.819 42.536 40.800 -0.138 0.000 1.361 110 D HN 0.387 nan 8.370 nan 0.000 0.484 111 S N 1.170 116.708 115.700 -0.269 0.000 2.502 111 S HA 0.659 3.849 4.470 -2.134 0.000 0.304 111 S C -0.567 174.087 174.600 0.090 0.000 1.097 111 S CA -0.676 57.479 58.200 -0.075 0.000 1.045 111 S CB 1.545 64.403 63.200 -0.570 0.000 1.019 111 S HN 0.560 nan 8.310 nan 0.000 0.481 112 S N 1.933 117.851 115.700 0.363 0.000 2.638 112 S HA 0.804 3.994 4.470 -2.134 0.000 0.274 112 S C -1.623 173.293 174.600 0.528 0.000 1.157 112 S CA -0.888 57.555 58.200 0.406 0.000 0.826 112 S CB 1.260 64.573 63.200 0.189 0.000 1.139 112 S HN 0.474 nan 8.310 nan 0.000 0.474 113 L N 1.225 122.707 121.223 0.432 0.000 2.343 113 L HA 0.591 3.650 4.340 -2.134 0.000 0.278 113 L C -1.187 175.734 176.870 0.084 0.000 0.996 113 L CA -0.093 54.856 54.840 0.181 0.000 0.831 113 L CB 1.177 43.327 42.059 0.152 0.000 1.232 113 L HN 0.865 nan 8.230 nan 0.000 0.413 114 Q N 4.513 124.323 119.800 0.016 0.000 2.275 114 Q HA 0.393 3.453 4.340 -2.134 0.000 0.266 114 Q C -1.084 174.902 176.000 -0.023 0.000 1.002 114 Q CA -0.736 55.074 55.803 0.012 0.000 0.761 114 Q CB 1.869 30.625 28.738 0.030 0.000 1.255 114 Q HN 0.632 nan 8.270 nan 0.000 0.446 115 D N 1.725 122.111 120.400 -0.022 0.000 2.723 115 D HA -0.196 3.164 4.640 -2.134 0.000 0.236 115 D C 0.798 177.066 176.300 -0.054 0.000 1.138 115 D CA 1.760 55.743 54.000 -0.027 0.000 0.676 115 D CB -1.082 39.710 40.800 -0.014 0.000 1.069 115 D HN 1.150 nan 8.370 nan 0.000 0.430 116 G N -0.486 108.260 108.800 -0.091 0.000 2.179 116 G HA2 -0.322 2.357 3.960 -2.134 0.000 0.260 116 G HA3 -0.322 2.357 3.960 -2.134 0.000 0.260 116 G C 0.082 174.850 174.900 -0.221 0.000 0.977 116 G CA 0.677 45.697 45.100 -0.133 0.000 0.641 116 G HN 0.508 nan 8.290 nan 0.000 0.533 117 E N -1.014 119.054 120.200 -0.220 0.000 2.312 117 E HA 0.605 3.675 4.350 -2.134 0.000 0.267 117 E C -0.621 175.808 176.600 -0.285 0.000 0.894 117 E CA -1.036 55.215 56.400 -0.249 0.000 0.773 117 E CB 1.377 31.022 29.700 -0.092 0.000 1.241 117 E HN 0.121 nan 8.360 nan 0.000 0.432 118 F N 1.702 121.574 119.950 -0.130 0.000 2.429 118 F HA 0.231 3.474 4.527 -2.140 0.000 0.348 118 F C 0.452 176.098 175.800 -0.256 0.000 1.109 118 F CA -0.439 57.422 58.000 -0.233 0.000 1.232 118 F CB 0.616 39.383 39.000 -0.388 0.000 1.157 118 F HN 0.113 nan 8.300 nan 0.000 0.564 119 I N 3.784 124.377 120.570 0.039 0.000 2.436 119 I HA 0.250 3.140 4.170 -2.134 0.000 0.289 119 I C -0.955 175.263 176.117 0.169 0.000 1.010 119 I CA -1.068 60.259 61.300 0.045 0.000 1.098 119 I CB 1.215 39.273 38.000 0.097 0.000 1.266 119 I HN 0.384 nan 8.210 nan 0.000 0.434 120 Y N 4.527 124.924 120.300 0.163 0.000 2.364 120 Y HA 0.504 3.777 4.550 -2.128 0.000 0.340 120 Y C 0.304 176.261 175.900 0.095 0.000 0.975 120 Y CA -1.410 56.741 58.100 0.084 0.000 1.089 120 Y CB 1.736 40.243 38.460 0.078 0.000 1.192 120 Y HN 0.400 nan 8.280 nan 0.000 0.454 121 K N 2.888 123.387 120.400 0.165 0.000 2.413 121 K HA 0.753 3.793 4.320 -2.134 0.000 0.257 121 K C -1.910 174.660 176.600 -0.049 0.000 0.946 121 K CA -0.552 55.800 56.287 0.109 0.000 0.823 121 K CB 1.333 33.881 32.500 0.079 0.000 1.109 121 K HN 0.511 nan 8.250 nan 0.000 0.427 122 V N 3.956 123.843 119.914 -0.045 0.000 2.604 122 V HA 0.456 3.296 4.120 -2.134 0.000 0.305 122 V C -0.769 175.213 176.094 -0.187 0.000 1.043 122 V CA -0.945 61.234 62.300 -0.201 0.000 0.888 122 V CB 1.759 33.465 31.823 -0.194 0.000 0.995 122 V HN 0.722 nan 8.190 nan 0.000 0.429 123 K N 4.299 124.550 120.400 -0.248 0.000 2.345 123 K HA 0.794 3.833 4.320 -2.134 0.000 0.255 123 K C -1.373 175.073 176.600 -0.256 0.000 0.934 123 K CA -0.617 55.537 56.287 -0.222 0.000 0.801 123 K CB 2.804 35.178 32.500 -0.210 0.000 1.137 123 K HN 0.576 nan 8.250 nan 0.000 0.424 124 L N 2.420 123.529 121.223 -0.191 0.000 2.431 124 L HA 0.459 3.518 4.340 -2.134 0.000 0.266 124 L C -1.511 175.392 176.870 0.054 0.000 0.978 124 L CA -0.485 54.283 54.840 -0.120 0.000 0.822 124 L CB 1.765 43.798 42.059 -0.043 0.000 1.310 124 L HN 0.749 nan 8.230 nan 0.000 0.409 125 H N 3.028 122.082 119.070 -0.027 0.000 2.529 125 H HA 0.657 3.932 4.556 -2.134 0.000 0.348 125 H C -0.410 174.944 175.328 0.044 0.000 1.079 125 H CA -0.899 55.147 56.048 -0.003 0.000 1.198 125 H CB 2.091 31.845 29.762 -0.012 0.000 1.521 125 H HN 0.786 nan 8.280 nan 0.000 0.514 126 G N 1.305 110.216 108.800 0.184 0.000 2.566 126 G HA2 0.483 3.162 3.960 -2.134 0.000 0.311 126 G HA3 0.483 3.162 3.960 -2.134 0.000 0.311 126 G C -1.019 173.983 174.900 0.170 0.000 1.322 126 G CA -0.451 44.780 45.100 0.218 0.000 0.969 126 G HN 0.519 nan 8.290 nan 0.000 0.490 127 T N -0.250 114.364 114.554 0.101 0.000 2.840 127 T HA 0.449 3.518 4.350 -2.134 0.000 0.317 127 T C 0.225 174.840 174.700 -0.141 0.000 1.401 127 T CA -0.048 62.066 62.100 0.023 0.000 1.028 127 T CB 1.413 70.277 68.868 -0.007 0.000 1.317 127 T HN 1.004 nan 8.240 nan 0.000 0.495 128 N N 0.417 119.070 118.700 -0.078 0.000 2.850 128 N HA -0.142 3.317 4.740 -2.134 0.000 0.249 128 N C -0.985 174.390 175.510 -0.224 0.000 1.060 128 N CA 0.706 53.675 53.050 -0.135 0.000 0.825 128 N CB -1.965 36.434 38.487 -0.147 0.000 1.132 128 N HN 0.512 nan 8.380 nan 0.000 0.564 129 F N 1.311 121.236 119.950 -0.041 0.000 2.467 129 F HA 0.314 3.561 4.527 -2.134 0.000 0.362 129 F C -1.279 174.495 175.800 -0.043 0.000 1.090 129 F CA -1.350 56.615 58.000 -0.059 0.000 1.202 129 F CB 0.480 39.407 39.000 -0.122 0.000 1.113 129 F HN -0.039 nan 8.300 nan 0.000 0.541 130 P HA 0.058 nan 4.420 nan 0.000 0.271 130 P C 0.236 177.568 177.300 0.053 0.000 1.218 130 P CA 0.031 63.168 63.100 0.062 0.000 0.780 130 P CB 0.977 32.701 31.700 0.039 0.000 0.901 131 S N 1.078 116.797 115.700 0.032 0.000 2.399 131 S HA -0.144 3.045 4.470 -2.134 0.000 0.231 131 S C 1.087 175.683 174.600 -0.007 0.000 1.022 131 S CA 1.656 59.866 58.200 0.016 0.000 0.983 131 S CB -0.578 62.631 63.200 0.014 0.000 0.803 131 S HN 0.683 nan 8.310 nan 0.000 0.480 132 D N 0.734 121.127 120.400 -0.012 0.000 2.340 132 D HA 0.190 3.550 4.640 -2.134 0.000 0.217 132 D C 0.771 177.040 176.300 -0.051 0.000 1.081 132 D CA -0.081 53.902 54.000 -0.029 0.000 0.842 132 D CB -0.511 40.276 40.800 -0.021 0.000 0.934 132 D HN 0.263 nan 8.370 nan 0.000 0.511 133 G N 1.194 109.960 108.800 -0.056 0.000 2.547 133 G HA2 0.347 3.027 3.960 -2.134 0.000 0.291 133 G HA3 0.347 3.027 3.960 -2.134 0.000 0.291 133 G C -1.556 173.227 174.900 -0.194 0.000 1.211 133 G CA -1.170 43.862 45.100 -0.112 0.000 0.950 133 G HN -0.128 nan 8.290 nan 0.000 0.504 134 P HA -0.046 nan 4.420 nan 0.000 0.221 134 P C 1.897 178.991 177.300 -0.344 0.000 1.150 134 P CA 0.336 63.219 63.100 -0.362 0.000 0.800 134 P CB 0.183 31.557 31.700 -0.542 0.000 0.787 135 V N -0.052 119.631 119.914 -0.385 0.000 2.283 135 V HA -0.174 2.666 4.120 -2.134 0.000 0.243 135 V C 2.515 178.445 176.094 -0.273 0.000 1.039 135 V CA 1.678 63.747 62.300 -0.385 0.000 1.016 135 V CB -1.010 30.422 31.823 -0.651 0.000 0.650 135 V HN 0.030 nan 8.190 nan 0.000 0.449 136 M N -0.742 118.736 119.600 -0.204 0.000 2.419 136 M HA 0.008 3.207 4.480 -2.134 0.000 0.264 136 M C 1.860 178.098 176.300 -0.104 0.000 1.082 136 M CA 1.105 56.337 55.300 -0.113 0.000 1.119 136 M CB -0.885 31.685 32.600 -0.051 0.000 1.398 136 M HN 0.317 nan 8.290 nan 0.000 0.453 137 Q N 0.816 120.542 119.800 -0.124 0.000 2.403 137 Q HA 0.086 3.146 4.340 -2.134 0.000 0.203 137 Q C -0.078 175.845 176.000 -0.129 0.000 0.932 137 Q CA 0.086 55.822 55.803 -0.111 0.000 0.945 137 Q CB 0.037 28.714 28.738 -0.101 0.000 1.045 137 Q HN 0.457 nan 8.270 nan 0.000 0.511 138 K N 0.799 121.100 120.400 -0.165 0.000 3.419 138 K HA -0.198 2.842 4.320 -2.134 0.000 0.272 138 K C -0.141 176.363 176.600 -0.161 0.000 0.973 138 K CA 0.511 56.683 56.287 -0.191 0.000 0.749 138 K CB -1.029 31.352 32.500 -0.198 0.000 1.403 138 K HN 0.158 nan 8.250 nan 0.000 0.456 139 K N 0.503 120.803 120.400 -0.167 0.000 2.593 139 K HA 0.034 3.073 4.320 -2.134 0.000 0.208 139 K C 0.434 176.950 176.600 -0.139 0.000 1.051 139 K CA 0.178 56.385 56.287 -0.133 0.000 1.111 139 K CB 0.768 33.193 32.500 -0.125 0.000 0.849 139 K HN 0.451 nan 8.250 nan 0.000 0.479 140 T N -2.479 111.976 114.554 -0.165 0.000 2.952 140 T HA 0.527 3.596 4.350 -2.134 0.000 0.286 140 T C 0.350 174.973 174.700 -0.129 0.000 1.024 140 T CA -0.826 61.177 62.100 -0.162 0.000 1.029 140 T CB 1.684 70.418 68.868 -0.222 0.000 1.094 140 T HN 0.038 nan 8.240 nan 0.000 0.515 141 M N 1.339 120.872 119.600 -0.111 0.000 3.470 141 M HA 0.394 3.594 4.480 -2.134 0.000 0.454 141 M C 0.374 176.652 176.300 -0.037 0.000 1.631 141 M CA 0.018 55.291 55.300 -0.046 0.000 0.732 141 M CB 0.419 33.014 32.600 -0.009 0.000 1.454 141 M HN 1.359 nan 8.290 nan 0.000 0.521 142 G N 0.365 109.095 108.800 -0.116 0.000 2.730 142 G HA2 -0.214 2.466 3.960 -2.134 0.000 0.686 142 G HA3 -0.214 2.466 3.960 -2.134 0.000 0.686 142 G C -1.296 173.522 174.900 -0.136 0.000 1.343 142 G CA -1.022 44.025 45.100 -0.088 0.000 0.826 142 G HN 0.483 nan 8.290 nan 0.000 0.582 143 W N 1.034 122.409 121.300 0.125 0.000 2.316 143 W HA 0.552 3.930 4.660 -2.136 0.000 0.321 143 W C 0.980 177.552 176.519 0.088 0.000 1.203 143 W CA -0.686 56.721 57.345 0.103 0.000 1.214 143 W CB 0.834 30.344 29.460 0.083 0.000 1.169 143 W HN 0.510 nan 8.180 nan 0.000 0.561 144 E N 1.493 121.887 120.200 0.324 0.000 2.409 144 E HA 0.251 3.321 4.350 -2.134 0.000 0.257 144 E C 0.230 176.950 176.600 0.199 0.000 1.150 144 E CA -0.164 56.358 56.400 0.204 0.000 0.942 144 E CB 0.531 30.309 29.700 0.131 0.000 0.979 144 E HN 0.512 nan 8.360 nan 0.000 0.447 145 A N 1.612 124.519 122.820 0.146 0.000 2.520 145 A HA 0.241 3.281 4.320 -2.134 0.000 0.235 145 A C 0.322 177.968 177.584 0.104 0.000 1.065 145 A CA 0.430 52.544 52.037 0.128 0.000 0.764 145 A CB -0.016 19.045 19.000 0.102 0.000 1.002 145 A HN 0.586 nan 8.150 nan 0.000 0.502 146 S N 0.222 115.984 115.700 0.103 0.000 2.638 146 S HA 0.753 3.942 4.470 -2.134 0.000 0.274 146 S C -0.574 174.084 174.600 0.097 0.000 1.157 146 S CA -0.152 58.090 58.200 0.069 0.000 0.826 146 S CB 1.649 64.852 63.200 0.005 0.000 1.139 146 S HN 1.476 nan 8.310 nan 0.000 0.474 147 S N 0.189 115.923 115.700 0.056 0.000 2.659 147 S HA 0.425 3.615 4.470 -2.134 0.000 0.312 147 S C -1.108 173.508 174.600 0.027 0.000 1.114 147 S CA -0.466 57.763 58.200 0.049 0.000 1.063 147 S CB 0.864 64.075 63.200 0.018 0.000 0.996 147 S HN 0.750 nan 8.310 nan 0.000 0.478 148 E N 3.119 123.349 120.200 0.050 0.000 2.146 148 E HA 0.334 3.404 4.350 -2.134 0.000 0.282 148 E C -0.319 176.242 176.600 -0.065 0.000 0.989 148 E CA -0.800 55.599 56.400 -0.003 0.000 0.799 148 E CB 0.611 30.339 29.700 0.047 0.000 1.088 148 E HN 0.427 nan 8.360 nan 0.000 0.397 149 R N 4.959 125.435 120.500 -0.041 0.000 2.248 149 R HA 0.168 3.228 4.340 -2.134 0.000 0.328 149 R C -0.731 175.561 176.300 -0.014 0.000 1.067 149 R CA -0.007 56.075 56.100 -0.030 0.000 0.924 149 R CB 0.316 30.634 30.300 0.030 0.000 1.013 149 R HN 0.508 nan 8.270 nan 0.000 0.454 150 M N 6.451 125.934 119.600 -0.194 0.000 2.268 150 M HA 0.327 3.526 4.480 -2.134 0.000 0.344 150 M C -1.008 175.265 176.300 -0.045 0.000 1.106 150 M CA -0.773 54.351 55.300 -0.294 0.000 1.010 150 M CB 1.202 33.324 32.600 -0.796 0.000 1.649 150 M HN 0.638 nan 8.290 nan 0.000 0.443 151 Y N 0.825 121.057 120.300 -0.113 0.000 2.558 151 Y HA 0.783 4.053 4.550 -2.133 0.000 0.333 151 Y C -3.196 172.668 175.900 -0.059 0.000 1.125 151 Y CA -2.533 55.533 58.100 -0.056 0.000 1.039 151 Y CB 0.758 39.189 38.460 -0.048 0.000 1.331 151 Y HN 0.428 nan 8.280 nan 0.000 0.456 152 P HA 0.317 nan 4.420 nan 0.000 0.281 152 P C -1.145 176.162 177.300 0.012 0.000 1.252 152 P CA 0.081 63.139 63.100 -0.070 0.000 0.778 152 P CB 2.024 33.700 31.700 -0.041 0.000 0.895 153 E N 1.708 121.872 120.200 -0.060 0.000 2.378 153 E HA 0.134 3.204 4.350 -2.134 0.000 0.283 153 E C -0.887 175.698 176.600 -0.026 0.000 0.979 153 E CA -0.479 55.926 56.400 0.009 0.000 0.795 153 E CB 0.962 30.714 29.700 0.087 0.000 1.221 153 E HN 0.313 nan 8.360 nan 0.000 0.428 154 D N 2.744 123.142 120.400 -0.003 0.000 2.737 154 D HA -0.219 3.140 4.640 -2.134 0.000 0.233 154 D C 0.668 176.961 176.300 -0.012 0.000 1.155 154 D CA 1.708 55.705 54.000 -0.006 0.000 0.667 154 D CB -1.295 39.502 40.800 -0.006 0.000 1.060 154 D HN 0.994 nan 8.370 nan 0.000 0.427 155 G N -1.335 107.452 108.800 -0.021 0.000 2.187 155 G HA2 -0.077 2.603 3.960 -2.134 0.000 0.261 155 G HA3 -0.077 2.603 3.960 -2.134 0.000 0.261 155 G C 0.378 175.259 174.900 -0.032 0.000 1.000 155 G CA 1.046 46.134 45.100 -0.021 0.000 0.718 155 G HN 1.157 nan 8.290 nan 0.000 0.519 156 A N -1.493 121.277 122.820 -0.083 0.000 2.483 156 A HA 0.922 3.962 4.320 -2.134 0.000 0.286 156 A C -0.794 176.640 177.584 -0.250 0.000 1.207 156 A CA -0.592 51.383 52.037 -0.104 0.000 0.764 156 A CB 1.621 20.610 19.000 -0.018 0.000 1.341 156 A HN 1.327 nan 8.150 nan 0.000 0.428 157 L N 0.704 121.781 121.223 -0.242 0.000 2.296 157 L HA 0.554 3.614 4.340 -2.134 0.000 0.286 157 L C -0.552 176.244 176.870 -0.123 0.000 1.023 157 L CA -0.259 54.421 54.840 -0.266 0.000 0.812 157 L CB 1.107 42.994 42.059 -0.286 0.000 1.223 157 L HN 0.579 nan 8.230 nan 0.000 0.421 158 K N 3.456 123.622 120.400 -0.390 0.000 2.156 158 K HA 0.836 3.876 4.320 -2.134 0.000 0.250 158 K C -0.359 176.002 176.600 -0.399 0.000 0.955 158 K CA -0.686 55.321 56.287 -0.466 0.000 0.855 158 K CB 1.955 33.909 32.500 -0.909 0.000 1.101 158 K HN 0.784 nan 8.250 nan 0.000 0.434 159 G N 0.968 109.688 108.800 -0.133 0.000 2.662 159 G HA2 0.527 3.207 3.960 -2.134 0.000 0.302 159 G HA3 0.527 3.207 3.960 -2.134 0.000 0.302 159 G C -1.222 173.678 174.900 -0.001 0.000 1.389 159 G CA -0.483 44.609 45.100 -0.014 0.000 0.998 159 G HN 0.439 nan 8.290 nan 0.000 0.502 160 E N 0.750 120.980 120.200 0.049 0.000 2.248 160 E HA 0.591 3.661 4.350 -2.134 0.000 0.267 160 E C -0.926 175.655 176.600 -0.031 0.000 0.877 160 E CA -0.629 55.782 56.400 0.017 0.000 0.759 160 E CB 2.837 32.581 29.700 0.073 0.000 1.182 160 E HN 0.458 nan 8.360 nan 0.000 0.418 161 I N 1.381 121.903 120.570 -0.080 0.000 2.656 161 I HA 0.355 3.245 4.170 -2.134 0.000 0.292 161 I C -0.794 175.255 176.117 -0.113 0.000 1.144 161 I CA -1.196 60.042 61.300 -0.104 0.000 1.038 161 I CB 1.894 39.788 38.000 -0.177 0.000 1.244 161 I HN 0.165 nan 8.210 nan 0.000 0.420 162 K N 6.532 126.884 120.400 -0.081 0.000 2.292 162 K HA 0.575 3.615 4.320 -2.134 0.000 0.270 162 K C -1.477 175.090 176.600 -0.054 0.000 1.062 162 K CA -0.123 56.121 56.287 -0.072 0.000 0.916 162 K CB 0.425 32.905 32.500 -0.033 0.000 1.166 162 K HN 0.623 nan 8.250 nan 0.000 0.458 163 L N 4.793 125.965 121.223 -0.084 0.000 2.357 163 L HA 0.548 3.608 4.340 -2.134 0.000 0.273 163 L C 0.202 177.197 176.870 0.209 0.000 1.080 163 L CA -0.782 54.047 54.840 -0.018 0.000 0.803 163 L CB 1.334 43.217 42.059 -0.293 0.000 1.174 163 L HN 0.529 nan 8.230 nan 0.000 0.443 164 R N 2.969 123.688 120.500 0.365 0.000 2.451 164 R HA 0.473 3.533 4.340 -2.134 0.000 0.307 164 R C -1.420 175.128 176.300 0.412 0.000 0.965 164 R CA -0.913 55.398 56.100 0.353 0.000 0.865 164 R CB 2.067 32.490 30.300 0.205 0.000 1.174 164 R HN 0.251 nan 8.270 nan 0.000 0.455 165 L N 3.350 124.721 121.223 0.246 0.000 2.275 165 L HA 0.323 3.382 4.340 -2.134 0.000 0.288 165 L C -0.250 176.654 176.870 0.056 0.000 1.046 165 L CA -0.317 54.463 54.840 -0.100 0.000 0.805 165 L CB 0.947 42.839 42.059 -0.279 0.000 1.193 165 L HN 0.420 nan 8.230 nan 0.000 0.426 166 K N 5.164 125.564 120.400 0.001 0.000 2.295 166 K HA 0.383 3.422 4.320 -2.134 0.000 0.270 166 K C -0.874 175.733 176.600 0.012 0.000 1.011 166 K CA -0.150 56.165 56.287 0.046 0.000 0.953 166 K CB 0.616 33.135 32.500 0.032 0.000 0.956 166 K HN 0.523 nan 8.250 nan 0.000 0.477 167 L N 2.641 123.890 121.223 0.043 0.000 2.325 167 L HA 0.248 3.308 4.340 -2.134 0.000 0.278 167 L C 1.501 178.369 176.870 -0.003 0.000 1.023 167 L CA -0.582 54.257 54.840 -0.001 0.000 0.811 167 L CB 1.516 43.578 42.059 0.005 0.000 1.249 167 L HN 0.698 nan 8.230 nan 0.000 0.431 168 K N 0.950 121.335 120.400 -0.026 0.000 2.103 168 K HA -0.154 2.886 4.320 -2.134 0.000 0.207 168 K C 0.583 177.181 176.600 -0.003 0.000 1.048 168 K CA 1.629 57.907 56.287 -0.014 0.000 0.930 168 K CB 0.246 32.730 32.500 -0.027 0.000 0.716 168 K HN 0.632 nan 8.250 nan 0.000 0.444 169 D N -0.163 120.233 120.400 -0.007 0.000 2.388 169 D HA 0.153 3.513 4.640 -2.134 0.000 0.221 169 D C 0.007 176.315 176.300 0.013 0.000 1.133 169 D CA 0.651 54.651 54.000 0.001 0.000 0.831 169 D CB 0.841 41.636 40.800 -0.009 0.000 0.962 169 D HN 0.446 nan 8.370 nan 0.000 0.502 170 G N -0.250 108.565 108.800 0.025 0.000 2.576 170 G HA2 0.374 3.053 3.960 -2.134 0.000 0.686 170 G HA3 0.374 3.053 3.960 -2.134 0.000 0.686 170 G C 0.203 175.144 174.900 0.068 0.000 1.242 170 G CA -0.464 44.664 45.100 0.045 0.000 0.819 170 G HN 0.546 nan 8.290 nan 0.000 0.655 171 G N 1.282 110.154 108.800 0.120 0.000 2.725 171 G HA2 0.509 3.189 3.960 -2.134 0.000 0.220 171 G HA3 0.509 3.189 3.960 -2.134 0.000 0.220 171 G C -0.238 174.824 174.900 0.271 0.000 1.357 171 G CA 0.640 45.861 45.100 0.202 0.000 0.866 171 G HN 3.063 nan 8.290 nan 0.000 0.548 172 H N -2.068 117.052 119.070 0.082 0.000 2.990 172 H HA 0.728 4.004 4.556 -2.134 0.000 0.343 172 H C -1.728 173.722 175.328 0.202 0.000 1.270 172 H CA -0.844 55.274 56.048 0.117 0.000 1.118 172 H CB 1.715 31.539 29.762 0.103 0.000 1.861 172 H HN 1.337 nan 8.280 nan 0.000 0.544 173 Y N 1.102 121.481 120.300 0.131 0.000 2.386 173 Y HA 0.370 3.639 4.550 -2.135 0.000 0.334 173 Y C -1.681 174.346 175.900 0.211 0.000 1.002 173 Y CA -0.771 57.391 58.100 0.103 0.000 1.068 173 Y CB 1.590 40.104 38.460 0.090 0.000 1.203 173 Y HN 0.634 nan 8.280 nan 0.000 0.443 174 D N 3.957 124.283 120.400 -0.123 0.000 2.228 174 D HA 0.752 4.111 4.640 -2.134 0.000 0.247 174 D C -1.138 175.009 176.300 -0.254 0.000 0.995 174 D CA -0.245 53.717 54.000 -0.064 0.000 0.903 174 D CB 2.049 42.846 40.800 -0.006 0.000 1.205 174 D HN 0.681 nan 8.370 nan 0.000 0.459 175 A N 1.110 123.790 122.820 -0.233 0.000 2.393 175 A HA 0.496 3.536 4.320 -2.134 0.000 0.306 175 A C -0.648 176.746 177.584 -0.317 0.000 1.050 175 A CA -0.663 51.069 52.037 -0.508 0.000 0.724 175 A CB 1.554 19.973 19.000 -0.968 0.000 1.248 175 A HN 0.346 nan 8.150 nan 0.000 0.424 176 E N 1.310 121.342 120.200 -0.280 0.000 2.167 176 E HA 0.537 3.607 4.350 -2.134 0.000 0.284 176 E C -1.134 175.333 176.600 -0.222 0.000 1.016 176 E CA -0.019 56.263 56.400 -0.195 0.000 0.817 176 E CB 1.193 30.812 29.700 -0.134 0.000 1.080 176 E HN 0.388 nan 8.360 nan 0.000 0.397 177 V N 4.688 124.481 119.914 -0.202 0.000 2.540 177 V HA 0.513 3.352 4.120 -2.134 0.000 0.302 177 V C -0.507 175.499 176.094 -0.148 0.000 1.035 177 V CA -0.940 61.237 62.300 -0.206 0.000 0.873 177 V CB 1.643 33.307 31.823 -0.265 0.000 0.992 177 V HN 0.547 nan 8.190 nan 0.000 0.428 178 K N 2.716 123.037 120.400 -0.132 0.000 2.443 178 K HA 0.789 3.828 4.320 -2.134 0.000 0.252 178 K C -0.924 175.586 176.600 -0.149 0.000 0.933 178 K CA -0.098 56.124 56.287 -0.108 0.000 0.792 178 K CB 2.078 34.534 32.500 -0.074 0.000 1.185 178 K HN 0.771 nan 8.250 nan 0.000 0.425 179 T N 1.979 116.413 114.554 -0.199 0.000 2.912 179 T HA 0.492 3.562 4.350 -2.134 0.000 0.299 179 T C -1.174 173.271 174.700 -0.425 0.000 1.052 179 T CA -0.912 60.968 62.100 -0.365 0.000 0.996 179 T CB 1.510 69.999 68.868 -0.632 0.000 1.070 179 T HN 0.664 nan 8.240 nan 0.000 0.465 180 T N 0.378 114.681 114.554 -0.419 0.000 2.807 180 T HA 0.699 3.768 4.350 -2.134 0.000 0.279 180 T C -1.324 173.185 174.700 -0.317 0.000 0.993 180 T CA -0.724 61.206 62.100 -0.284 0.000 0.970 180 T CB 0.463 69.259 68.868 -0.121 0.000 0.950 180 T HN 0.490 nan 8.240 nan 0.000 0.441 181 Y N 1.534 121.861 120.300 0.046 0.000 2.331 181 Y HA 0.625 3.895 4.550 -2.134 0.000 0.334 181 Y C 0.287 176.302 175.900 0.192 0.000 0.960 181 Y CA -1.008 57.184 58.100 0.154 0.000 1.130 181 Y CB 2.050 40.527 38.460 0.028 0.000 1.164 181 Y HN 0.692 nan 8.280 nan 0.000 0.458 182 K N 2.367 122.995 120.400 0.380 0.000 2.507 182 K HA 0.808 3.848 4.320 -2.134 0.000 0.252 182 K C -0.748 175.993 176.600 0.235 0.000 0.943 182 K CA -0.636 55.836 56.287 0.309 0.000 0.808 182 K CB 1.147 33.753 32.500 0.176 0.000 1.142 182 K HN 0.800 nan 8.250 nan 0.000 0.426 183 A N 3.510 126.396 122.820 0.109 0.000 2.483 183 A HA 0.096 3.135 4.320 -2.134 0.000 0.238 183 A C 0.433 178.010 177.584 -0.012 0.000 1.070 183 A CA 0.141 52.106 52.037 -0.120 0.000 0.770 183 A CB 0.316 19.058 19.000 -0.429 0.000 1.008 183 A HN 0.973 nan 8.150 nan 0.000 0.497 184 K N 0.074 120.451 120.400 -0.039 0.000 2.288 184 K HA -0.068 2.972 4.320 -2.134 0.000 0.201 184 K C -0.055 176.533 176.600 -0.019 0.000 1.048 184 K CA 1.386 57.661 56.287 -0.021 0.000 0.956 184 K CB -0.094 32.386 32.500 -0.033 0.000 0.746 184 K HN 0.739 nan 8.250 nan 0.000 0.461 185 K N -0.443 119.933 120.400 -0.039 0.000 2.443 185 K HA 0.386 3.425 4.320 -2.134 0.000 0.251 185 K C -3.099 173.492 176.600 -0.016 0.000 0.972 185 K CA -2.784 53.492 56.287 -0.018 0.000 0.833 185 K CB 0.068 32.559 32.500 -0.016 0.000 1.317 185 K HN -0.360 nan 8.250 nan 0.000 0.441 186 P HA 0.128 nan 4.420 nan 0.000 0.271 186 P C -0.687 176.636 177.300 0.038 0.000 1.233 186 P CA -0.498 62.636 63.100 0.056 0.000 0.764 186 P CB 0.579 32.309 31.700 0.050 0.000 0.825 187 V N 0.580 120.535 119.914 0.069 0.000 3.158 187 V HA 0.575 3.415 4.120 -2.134 0.000 0.311 187 V C -0.349 175.852 176.094 0.178 0.000 1.181 187 V CA -1.470 60.862 62.300 0.054 0.000 1.054 187 V CB 1.586 33.373 31.823 -0.060 0.000 1.085 187 V HN 0.251 nan 8.190 nan 0.000 0.446 188 Q N 0.853 120.729 119.800 0.126 0.000 2.289 188 Q HA 0.437 3.496 4.340 -2.134 0.000 0.273 188 Q C -0.918 175.181 176.000 0.164 0.000 1.029 188 Q CA 0.455 56.323 55.803 0.109 0.000 0.896 188 Q CB 0.401 29.170 28.738 0.052 0.000 1.182 188 Q HN 0.722 nan 8.270 nan 0.000 0.385 189 L N 7.134 128.390 121.223 0.054 0.000 2.399 189 L HA 0.583 3.643 4.340 -2.134 0.000 0.266 189 L C -1.800 175.046 176.870 -0.040 0.000 1.114 189 L CA -1.984 52.801 54.840 -0.092 0.000 0.804 189 L CB 1.109 43.041 42.059 -0.213 0.000 1.146 189 L HN 0.753 nan 8.230 nan 0.000 0.451 190 P HA 0.226 nan 4.420 nan 0.000 0.280 190 P C -0.370 176.972 177.300 0.070 0.000 1.272 190 P CA -0.429 62.682 63.100 0.018 0.000 0.819 190 P CB 0.979 32.688 31.700 0.015 0.000 1.122 191 G N -0.247 108.616 108.800 0.104 0.000 2.653 191 G HA2 0.410 3.089 3.960 -2.134 0.000 0.265 191 G HA3 0.410 3.089 3.960 -2.134 0.000 0.265 191 G C -0.197 174.844 174.900 0.234 0.000 1.237 191 G CA -0.279 44.896 45.100 0.126 0.000 0.946 191 G HN 0.667 nan 8.290 nan 0.000 0.522 192 A N -0.648 122.288 122.820 0.194 0.000 2.462 192 A HA 0.606 3.646 4.320 -2.134 0.000 0.243 192 A C -0.357 177.422 177.584 0.325 0.000 1.076 192 A CA 0.362 52.528 52.037 0.215 0.000 0.773 192 A CB -0.206 18.868 19.000 0.123 0.000 1.010 192 A HN 1.544 nan 8.150 nan 0.000 0.493 193 Y N -0.251 120.122 120.300 0.121 0.000 2.764 193 Y HA 0.640 3.909 4.550 -2.135 0.000 0.331 193 Y C -1.062 174.875 175.900 0.062 0.000 1.280 193 Y CA -1.622 56.556 58.100 0.129 0.000 1.065 193 Y CB 0.963 39.499 38.460 0.127 0.000 1.319 193 Y HN 0.471 nan 8.280 nan 0.000 0.453 194 N N 0.983 119.720 118.700 0.061 0.000 2.372 194 N HA 0.623 4.082 4.740 -2.134 0.000 0.291 194 N C -1.393 174.077 175.510 -0.066 0.000 1.024 194 N CA -0.452 52.559 53.050 -0.065 0.000 0.873 194 N CB 1.999 40.489 38.487 0.005 0.000 1.206 194 N HN 0.904 nan 8.380 nan 0.000 0.486 195 A N 2.525 125.236 122.820 -0.180 0.000 2.253 195 A HA 0.414 3.454 4.320 -2.134 0.000 0.316 195 A C -0.372 177.085 177.584 -0.212 0.000 1.327 195 A CA -0.737 51.172 52.037 -0.214 0.000 0.917 195 A CB 0.012 18.864 19.000 -0.247 0.000 1.162 195 A HN 0.511 nan 8.150 nan 0.000 0.535 196 N N 1.824 120.370 118.700 -0.258 0.000 2.425 196 N HA 0.465 3.925 4.740 -2.134 0.000 0.268 196 N C -1.530 173.846 175.510 -0.224 0.000 0.991 196 N CA 0.262 53.231 53.050 -0.136 0.000 0.931 196 N CB 0.994 39.434 38.487 -0.079 0.000 1.130 196 N HN 0.599 nan 8.380 nan 0.000 0.493 197 Y N 0.508 120.779 120.300 -0.048 0.000 2.485 197 Y HA 0.412 3.681 4.550 -2.136 0.000 0.345 197 Y C 0.234 176.132 175.900 -0.004 0.000 0.998 197 Y CA -0.865 57.207 58.100 -0.046 0.000 1.059 197 Y CB 2.102 40.516 38.460 -0.077 0.000 1.234 197 Y HN 0.258 nan 8.280 nan 0.000 0.461 198 K N 2.617 123.136 120.400 0.199 0.000 2.541 198 K HA 0.606 3.646 4.320 -2.134 0.000 0.250 198 K C -2.371 174.341 176.600 0.188 0.000 0.950 198 K CA -0.605 55.792 56.287 0.184 0.000 0.805 198 K CB 1.195 33.793 32.500 0.164 0.000 1.166 198 K HN 0.533 nan 8.250 nan 0.000 0.430 199 L N 3.867 125.216 121.223 0.211 0.000 2.349 199 L HA 0.626 3.686 4.340 -2.134 0.000 0.278 199 L C -1.675 175.370 176.870 0.292 0.000 0.996 199 L CA -0.011 54.962 54.840 0.223 0.000 0.825 199 L CB 1.579 43.751 42.059 0.188 0.000 1.243 199 L HN 0.656 nan 8.230 nan 0.000 0.412 200 D N 5.929 126.516 120.400 0.311 0.000 2.646 200 D HA 0.377 3.737 4.640 -2.134 0.000 0.245 200 D C -0.460 176.021 176.300 0.302 0.000 1.099 200 D CA -0.238 53.943 54.000 0.301 0.000 0.849 200 D CB 2.569 43.543 40.800 0.289 0.000 1.448 200 D HN 0.301 nan 8.370 nan 0.000 0.489 201 I N 2.228 122.965 120.570 0.279 0.000 2.379 201 I HA 0.027 2.917 4.170 -2.134 0.000 0.290 201 I C 1.922 178.151 176.117 0.186 0.000 1.063 201 I CA 0.083 61.533 61.300 0.250 0.000 1.351 201 I CB 0.229 38.387 38.000 0.264 0.000 1.410 201 I HN 0.418 nan 8.210 nan 0.000 0.505 202 T N 1.232 115.874 114.554 0.147 0.000 3.044 202 T HA 0.121 3.191 4.350 -2.134 0.000 0.255 202 T C 0.693 175.407 174.700 0.023 0.000 1.073 202 T CA 0.377 62.528 62.100 0.085 0.000 1.125 202 T CB 0.199 69.113 68.868 0.077 0.000 0.908 202 T HN 0.600 nan 8.240 nan 0.000 0.480 203 S N 0.745 116.445 115.700 0.001 0.000 2.570 203 S HA 0.640 3.829 4.470 -2.134 0.000 0.270 203 S C -1.517 173.005 174.600 -0.130 0.000 1.149 203 S CA -0.955 57.184 58.200 -0.101 0.000 0.837 203 S CB 1.788 64.915 63.200 -0.122 0.000 1.124 203 S HN 0.952 nan 8.310 nan 0.000 0.465 204 H N -0.789 118.103 119.070 -0.296 0.000 3.123 204 H HA 0.631 3.906 4.556 -2.135 0.000 0.346 204 H C -0.822 174.249 175.328 -0.429 0.000 1.138 204 H CA -0.843 54.917 56.048 -0.479 0.000 1.273 204 H CB 0.123 29.356 29.762 -0.881 0.000 1.926 204 H HN 0.718 nan 8.280 nan 0.000 0.524 205 N N 1.389 119.907 118.700 -0.304 0.000 2.347 205 N HA -0.012 3.448 4.740 -2.134 0.000 0.253 205 N C 1.083 176.477 175.510 -0.192 0.000 1.274 205 N CA -0.282 52.625 53.050 -0.239 0.000 0.941 205 N CB 0.534 38.928 38.487 -0.155 0.000 1.200 205 N HN 0.867 nan 8.380 nan 0.000 0.514 206 E N -0.130 119.996 120.200 -0.124 0.000 2.086 206 E HA -0.279 2.791 4.350 -2.134 0.000 0.205 206 E C 0.064 176.669 176.600 0.007 0.000 1.027 206 E CA 2.214 58.583 56.400 -0.052 0.000 0.830 206 E CB -0.308 29.371 29.700 -0.035 0.000 0.751 206 E HN 0.836 nan 8.360 nan 0.000 0.456 207 D N -2.384 118.018 120.400 0.003 0.000 2.368 207 D HA -0.062 3.298 4.640 -2.134 0.000 0.218 207 D C -0.118 176.260 176.300 0.130 0.000 1.112 207 D CA -0.458 53.581 54.000 0.064 0.000 0.834 207 D CB -0.765 40.047 40.800 0.020 0.000 0.953 207 D HN 0.202 nan 8.370 nan 0.000 0.505 208 Y N 0.128 120.382 120.300 -0.077 0.000 3.929 208 Y HA -0.297 2.972 4.550 -2.134 0.000 0.225 208 Y C 1.541 177.337 175.900 -0.173 0.000 1.200 208 Y CA 0.950 58.946 58.100 -0.174 0.000 1.791 208 Y CB -2.545 35.794 38.460 -0.201 0.000 1.561 208 Y HN 0.317 nan 8.280 nan 0.000 0.657 209 T N -3.053 111.487 114.554 -0.024 0.000 3.081 209 T HA 0.341 3.411 4.350 -2.134 0.000 0.255 209 T C 0.461 175.127 174.700 -0.057 0.000 1.113 209 T CA 0.582 62.678 62.100 -0.007 0.000 1.082 209 T CB 0.485 69.364 68.868 0.019 0.000 0.939 209 T HN 0.312 nan 8.240 nan 0.000 0.506 210 I N 1.388 121.875 120.570 -0.138 0.000 2.512 210 I HA 0.554 3.444 4.170 -2.134 0.000 0.287 210 I C -1.311 174.642 176.117 -0.273 0.000 1.069 210 I CA -1.203 60.000 61.300 -0.162 0.000 1.056 210 I CB 2.619 40.552 38.000 -0.112 0.000 1.229 210 I HN -0.128 nan 8.210 nan 0.000 0.429 211 V N 5.240 124.945 119.914 -0.348 0.000 2.841 211 V HA 0.445 3.285 4.120 -2.134 0.000 0.310 211 V C -0.581 175.379 176.094 -0.222 0.000 1.090 211 V CA -0.673 61.363 62.300 -0.439 0.000 0.930 211 V CB 2.516 33.688 31.823 -1.085 0.000 1.014 211 V HN 0.663 nan 8.190 nan 0.000 0.425 212 E N 2.750 122.882 120.200 -0.114 0.000 2.212 212 E HA 0.667 3.737 4.350 -2.134 0.000 0.268 212 E C -1.270 175.384 176.600 0.090 0.000 0.902 212 E CA -0.728 55.668 56.400 -0.006 0.000 0.779 212 E CB 2.405 32.103 29.700 -0.004 0.000 1.172 212 E HN 0.674 nan 8.360 nan 0.000 0.409 213 Q N 1.632 121.533 119.800 0.168 0.000 2.423 213 Q HA 0.470 3.530 4.340 -2.134 0.000 0.278 213 Q C -1.533 174.642 176.000 0.292 0.000 1.097 213 Q CA -1.038 54.922 55.803 0.261 0.000 0.809 213 Q CB 2.597 31.540 28.738 0.342 0.000 1.391 213 Q HN 0.543 nan 8.270 nan 0.000 0.428 214 Y N 0.269 120.668 120.300 0.165 0.000 2.442 214 Y HA 0.490 3.752 4.550 -2.147 0.000 0.344 214 Y C -1.383 174.617 175.900 0.166 0.000 0.976 214 Y CA -0.557 57.629 58.100 0.143 0.000 1.040 214 Y CB 2.135 40.664 38.460 0.114 0.000 1.228 214 Y HN 0.763 nan 8.280 nan 0.000 0.451 215 E N 5.304 125.155 120.200 -0.581 0.000 2.314 215 E HA 0.449 3.519 4.350 -2.134 0.000 0.272 215 E C -1.704 174.522 176.600 -0.623 0.000 0.884 215 E CA -1.130 55.033 56.400 -0.395 0.000 0.753 215 E CB 1.710 31.379 29.700 -0.051 0.000 1.213 215 E HN 0.767 nan 8.360 nan 0.000 0.432 216 R N 3.226 123.546 120.500 -0.300 0.000 2.534 216 R HA 0.577 3.637 4.340 -2.134 0.000 0.301 216 R C -1.754 174.475 176.300 -0.118 0.000 0.961 216 R CA -0.419 55.587 56.100 -0.156 0.000 0.871 216 R CB 1.071 31.375 30.300 0.007 0.000 1.170 216 R HN 0.567 nan 8.270 nan 0.000 0.446 217 C N 3.326 122.520 119.300 -0.177 0.000 2.481 217 C HA 0.495 3.675 4.460 -2.134 0.000 0.324 217 C C -1.070 173.740 174.990 -0.300 0.000 1.170 217 C CA -0.783 58.005 59.018 -0.383 0.000 1.361 217 C CB 1.476 28.915 27.740 -0.502 0.000 1.977 217 C HN 0.812 nan 8.230 nan 0.000 0.459 218 E N 0.965 120.977 120.200 -0.314 0.000 2.275 218 E HA 0.533 3.603 4.350 -2.134 0.000 0.270 218 E C -0.287 176.140 176.600 -0.287 0.000 0.882 218 E CA -0.358 55.886 56.400 -0.260 0.000 0.758 218 E CB 2.334 31.942 29.700 -0.153 0.000 1.195 218 E HN 0.813 nan 8.360 nan 0.000 0.419 219 G N 2.429 111.002 108.800 -0.378 0.000 2.372 219 G HA2 0.542 3.221 3.960 -2.134 0.000 0.283 219 G HA3 0.542 3.221 3.960 -2.134 0.000 0.283 219 G C -0.258 174.534 174.900 -0.180 0.000 1.177 219 G CA -0.322 44.632 45.100 -0.244 0.000 0.842 219 G HN 0.548 nan 8.290 nan 0.000 0.503 220 R N 0.608 121.087 120.500 -0.035 0.000 2.716 220 R HA 0.369 3.429 4.340 -2.134 0.000 0.271 220 R C -1.463 174.860 176.300 0.038 0.000 1.028 220 R CA -1.058 54.987 56.100 -0.091 0.000 0.883 220 R CB 0.973 31.239 30.300 -0.056 0.000 1.250 220 R HN 0.434 nan 8.270 nan 0.000 0.465 221 H N 0.518 119.621 119.070 0.055 0.000 2.610 221 H HA 0.220 3.497 4.556 -2.132 0.000 0.336 221 H C 0.210 175.561 175.328 0.038 0.000 1.087 221 H CA -0.227 55.857 56.048 0.060 0.000 1.405 221 H CB 1.695 31.479 29.762 0.035 0.000 1.460 221 H HN 0.628 nan 8.280 nan 0.000 0.538 222 S N 0.000 115.797 115.700 0.162 0.000 2.498 222 S HA 0.000 3.190 4.470 -2.134 0.000 0.327 222 S CA 0.000 58.250 58.200 0.083 0.000 1.107 222 S CB 0.000 63.232 63.200 0.053 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517