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 1kno_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISSGSSTIYY ADTVKGRFTI SRDNPKNTLF LQMTSLRSED TAMYYcARGD DATA SEQUENCE YYGSRGAYWG QGTLVTVSAA KXXTTAPSVY PLAPVCGDXX TTGSSVTLGc DATA SEQUENCE LVKGYFPEPV TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT DATA SEQUENCE VTSSXTWPXS QSITXcNVAH PASSTKVDKK IEPRG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.218 176.300 -0.136 0.000 2.045 1 D CA 0.000 53.948 54.000 -0.086 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 2 V N 1.577 121.336 119.914 -0.258 0.000 2.975 2 V HA 0.163 4.309 4.120 0.044 0.000 0.300 2 V C -0.412 175.533 176.094 -0.249 0.000 1.186 2 V CA 1.054 63.169 62.300 -0.308 0.000 1.311 2 V CB 0.562 31.769 31.823 -1.026 0.000 0.917 2 V HN 0.633 nan 8.190 nan 0.000 0.512 3 K N 5.439 125.791 120.400 -0.079 0.000 2.592 3 K HA 0.403 4.749 4.320 0.044 0.000 0.265 3 K C -2.100 174.505 176.600 0.009 0.000 1.006 3 K CA -0.796 55.462 56.287 -0.048 0.000 0.907 3 K CB 0.839 33.307 32.500 -0.052 0.000 1.309 3 K HN 0.547 nan 8.250 nan 0.000 0.452 4 L N 3.491 124.730 121.223 0.027 0.000 2.322 4 L HA 0.568 4.934 4.340 0.044 0.000 0.279 4 L C -0.424 176.449 176.870 0.005 0.000 1.036 4 L CA -0.929 53.923 54.840 0.019 0.000 0.807 4 L CB 1.638 43.719 42.059 0.037 0.000 1.226 4 L HN 0.395 nan 8.230 nan 0.000 0.433 5 V N 2.358 122.255 119.914 -0.029 0.000 2.439 5 V HA 0.267 4.413 4.120 0.044 0.000 0.277 5 V C -0.175 175.915 176.094 -0.007 0.000 1.008 5 V CA -0.828 61.465 62.300 -0.012 0.000 0.846 5 V CB 1.429 33.233 31.823 -0.033 0.000 1.031 5 V HN 0.743 nan 8.190 nan 0.000 0.441 6 E N 2.348 122.572 120.200 0.041 0.000 2.408 6 E HA 0.582 4.958 4.350 0.044 0.000 0.259 6 E C 0.074 176.714 176.600 0.067 0.000 1.110 6 E CA 0.076 56.538 56.400 0.103 0.000 0.929 6 E CB 0.711 30.531 29.700 0.201 0.000 0.971 6 E HN 0.800 nan 8.360 nan 0.000 0.438 7 S N -0.414 115.335 115.700 0.082 0.000 2.240 7 S HA 0.530 5.026 4.470 0.044 0.000 0.281 7 S C 0.021 174.631 174.600 0.017 0.000 0.842 7 S CA -0.551 57.666 58.200 0.029 0.000 0.942 7 S CB 0.287 63.488 63.200 0.001 0.000 1.241 7 S HN 0.828 nan 8.310 nan 0.000 0.407 8 G N 0.924 109.721 108.800 -0.004 0.000 4.719 8 G HA2 0.438 4.425 3.960 0.044 0.000 0.220 8 G HA3 0.438 4.425 3.960 0.044 0.000 0.220 8 G C 0.480 175.343 174.900 -0.062 0.000 0.663 8 G CA 0.244 45.324 45.100 -0.033 0.000 0.969 8 G HN 1.219 nan 8.290 nan 0.000 0.716 9 G N -0.279 108.492 108.800 -0.048 0.000 2.594 9 G HA2 0.646 4.632 3.960 0.044 0.000 0.243 9 G HA3 0.646 4.632 3.960 0.044 0.000 0.243 9 G C 0.448 175.316 174.900 -0.054 0.000 1.229 9 G CA 0.542 45.609 45.100 -0.055 0.000 0.843 9 G HN 1.306 nan 8.290 nan 0.000 0.578 10 G N -0.862 107.908 108.800 -0.051 0.000 2.322 10 G HA2 0.395 4.382 3.960 0.044 0.000 0.295 10 G HA3 0.395 4.382 3.960 0.044 0.000 0.295 10 G C -1.491 173.398 174.900 -0.018 0.000 1.369 10 G CA -0.975 44.101 45.100 -0.039 0.000 0.821 10 G HN 0.804 nan 8.290 nan 0.000 0.536 11 L N 0.728 121.955 121.223 0.006 0.000 2.290 11 L HA 0.682 5.048 4.340 0.044 0.000 0.284 11 L C -0.446 176.458 176.870 0.056 0.000 1.078 11 L CA -0.763 54.112 54.840 0.059 0.000 0.815 11 L CB 1.132 43.259 42.059 0.114 0.000 1.162 11 L HN 0.386 nan 8.230 nan 0.000 0.435 12 V N 3.710 123.663 119.914 0.064 0.000 2.577 12 V HA 0.326 4.472 4.120 0.044 0.000 0.303 12 V C -0.383 175.747 176.094 0.061 0.000 1.042 12 V CA -0.975 61.350 62.300 0.042 0.000 0.872 12 V CB 1.503 33.329 31.823 0.005 0.000 0.998 12 V HN 0.701 nan 8.190 nan 0.000 0.423 13 Q N 5.063 124.893 119.800 0.051 0.000 2.364 13 Q HA 0.226 4.592 4.340 0.044 0.000 0.267 13 Q C -2.215 173.807 176.000 0.036 0.000 0.999 13 Q CA -1.375 54.455 55.803 0.046 0.000 0.886 13 Q CB 0.803 29.560 28.738 0.031 0.000 1.243 13 Q HN 0.483 nan 8.270 nan 0.000 0.415 14 P HA -0.164 nan 4.420 nan 0.000 0.267 14 P C 0.698 178.011 177.300 0.021 0.000 1.201 14 P CA 1.059 64.177 63.100 0.031 0.000 0.775 14 P CB 0.439 32.154 31.700 0.026 0.000 0.854 15 G N 0.660 109.472 108.800 0.019 0.000 2.377 15 G HA2 -0.233 3.753 3.960 0.044 0.000 0.250 15 G HA3 -0.233 3.753 3.960 0.044 0.000 0.250 15 G C 0.672 175.579 174.900 0.011 0.000 1.039 15 G CA 0.350 45.457 45.100 0.012 0.000 0.625 15 G HN 0.918 nan 8.290 nan 0.000 0.526 16 G N -0.361 108.446 108.800 0.012 0.000 2.631 16 G HA2 0.531 4.518 3.960 0.044 0.000 0.271 16 G HA3 0.531 4.518 3.960 0.044 0.000 0.271 16 G C 0.001 174.902 174.900 0.001 0.000 1.302 16 G CA 0.948 46.052 45.100 0.005 0.000 1.002 16 G HN 1.130 nan 8.290 nan 0.000 0.519 17 S N -0.994 114.697 115.700 -0.014 0.000 2.549 17 S HA 0.751 5.248 4.470 0.044 0.000 0.280 17 S C -0.587 173.975 174.600 -0.063 0.000 1.109 17 S CA -0.725 57.455 58.200 -0.034 0.000 0.905 17 S CB 2.249 65.433 63.200 -0.026 0.000 1.081 17 S HN 0.491 nan 8.310 nan 0.000 0.477 18 R N 1.588 122.020 120.500 -0.114 0.000 2.698 18 R HA 0.441 4.808 4.340 0.044 0.000 0.275 18 R C -1.346 174.843 176.300 -0.185 0.000 1.001 18 R CA -0.718 55.299 56.100 -0.138 0.000 0.896 18 R CB 2.073 32.268 30.300 -0.174 0.000 1.218 18 R HN 0.686 nan 8.270 nan 0.000 0.462 19 K N 4.395 124.717 120.400 -0.130 0.000 2.521 19 K HA 0.374 4.720 4.320 0.044 0.000 0.248 19 K C -0.618 175.949 176.600 -0.055 0.000 0.978 19 K CA -0.425 55.803 56.287 -0.099 0.000 0.947 19 K CB 0.561 33.049 32.500 -0.020 0.000 1.165 19 K HN 0.436 nan 8.250 nan 0.000 0.445 20 L N 1.727 122.868 121.223 -0.136 0.000 2.439 20 L HA 0.402 4.769 4.340 0.044 0.000 0.261 20 L C 0.091 177.020 176.870 0.098 0.000 1.153 20 L CA -0.716 54.086 54.840 -0.063 0.000 0.808 20 L CB 1.453 43.386 42.059 -0.211 0.000 1.126 20 L HN 0.512 nan 8.230 nan 0.000 0.460 21 S N -0.199 115.553 115.700 0.087 0.000 2.536 21 S HA 0.534 5.030 4.470 0.044 0.000 0.298 21 S C -0.997 173.615 174.600 0.019 0.000 1.083 21 S CA -0.647 57.512 58.200 -0.069 0.000 0.995 21 S CB 1.929 65.056 63.200 -0.121 0.000 1.058 21 S HN 0.755 nan 8.310 nan 0.000 0.488 22 c N 2.895 121.410 118.600 -0.142 0.000 2.660 22 c HA 0.795 5.391 4.570 0.044 0.000 0.336 22 c C 0.104 174.034 174.090 -0.266 0.000 1.058 22 c CA -0.524 55.719 56.329 -0.143 0.000 1.368 22 c CB -1.249 41.103 42.510 -0.263 0.000 1.884 22 c HN 0.983 nan 8.230 nan 0.000 0.454 23 A N 4.380 127.065 122.820 -0.224 0.000 2.331 23 A HA 0.834 5.181 4.320 0.044 0.000 0.283 23 A C 0.307 177.738 177.584 -0.255 0.000 1.142 23 A CA 0.297 52.167 52.037 -0.279 0.000 0.812 23 A CB 0.639 19.517 19.000 -0.205 0.000 1.074 23 A HN 2.027 nan 8.150 nan 0.000 0.497 24 A N 1.765 124.351 122.820 -0.390 0.000 2.374 24 A HA 0.867 5.213 4.320 0.044 0.000 0.317 24 A C -0.046 177.321 177.584 -0.362 0.000 1.094 24 A CA 0.096 51.949 52.037 -0.306 0.000 0.765 24 A CB 1.216 19.968 19.000 -0.413 0.000 1.268 24 A HN 2.221 nan 8.150 nan 0.000 0.438 25 S N -0.023 115.555 115.700 -0.203 0.000 2.537 25 S HA 0.692 5.189 4.470 0.044 0.000 0.270 25 S C 0.254 174.819 174.600 -0.059 0.000 1.142 25 S CA 0.269 58.349 58.200 -0.200 0.000 0.870 25 S CB 1.146 64.266 63.200 -0.133 0.000 1.112 25 S HN 2.698 nan 8.310 nan 0.000 0.466 26 G N 0.656 109.417 108.800 -0.065 0.000 2.131 26 G HA2 0.016 4.003 3.960 0.044 0.000 0.223 26 G HA3 0.016 4.003 3.960 0.044 0.000 0.223 26 G C -0.280 174.734 174.900 0.191 0.000 0.990 26 G CA 0.362 45.484 45.100 0.038 0.000 0.671 26 G HN 2.108 nan 8.290 nan 0.000 0.521 27 F N -2.081 117.866 119.950 -0.006 0.000 2.719 27 F HA 0.644 5.204 4.527 0.054 0.000 0.309 27 F C 0.002 175.894 175.800 0.153 0.000 1.138 27 F CA -0.882 57.159 58.000 0.068 0.000 0.943 27 F CB 0.361 39.362 39.000 0.002 0.000 1.304 27 F HN 0.274 nan 8.300 nan 0.000 0.445 28 T N 1.519 116.282 114.554 0.348 0.000 3.162 28 T HA 0.088 4.465 4.350 0.044 0.000 0.264 28 T C 0.857 175.773 174.700 0.359 0.000 0.959 28 T CA -0.223 62.021 62.100 0.241 0.000 1.118 28 T CB -0.538 68.478 68.868 0.246 0.000 0.979 28 T HN 0.610 nan 8.240 nan 0.000 0.679 29 F N 3.803 123.652 119.950 -0.168 0.000 2.063 29 F HA -0.248 4.301 4.527 0.037 0.000 0.298 29 F C 2.191 178.100 175.800 0.180 0.000 1.105 29 F CA 1.987 59.930 58.000 -0.094 0.000 1.215 29 F CB -0.988 37.846 39.000 -0.277 0.000 0.972 29 F HN 0.528 nan 8.300 nan 0.000 0.483 30 S N -0.731 114.998 115.700 0.047 0.000 2.559 30 S HA -0.155 4.342 4.470 0.044 0.000 0.250 30 S C 1.792 176.364 174.600 -0.047 0.000 0.977 30 S CA 1.058 59.221 58.200 -0.061 0.000 0.958 30 S CB -0.523 62.683 63.200 0.010 0.000 0.751 30 S HN 0.433 nan 8.310 nan 0.000 0.534 31 S N -0.206 115.525 115.700 0.052 0.000 2.520 31 S HA 0.384 4.880 4.470 0.044 0.000 0.219 31 S C 0.038 174.502 174.600 -0.226 0.000 1.028 31 S CA -0.238 57.892 58.200 -0.116 0.000 0.921 31 S CB 0.221 63.279 63.200 -0.238 0.000 0.844 31 S HN 0.411 nan 8.310 nan 0.000 0.495 32 F N 1.350 121.295 119.950 -0.009 0.000 2.507 32 F HA 0.682 5.238 4.527 0.047 0.000 0.327 32 F C 0.848 176.572 175.800 -0.128 0.000 1.068 32 F CA -1.423 56.567 58.000 -0.018 0.000 0.965 32 F CB 0.541 39.573 39.000 0.054 0.000 1.192 32 F HN -0.025 nan 8.300 nan 0.000 0.476 33 G N 2.581 111.457 108.800 0.126 0.000 2.338 33 G HA2 0.500 4.486 3.960 0.044 0.000 0.298 33 G HA3 0.500 4.486 3.960 0.044 0.000 0.298 33 G C -0.325 174.507 174.900 -0.115 0.000 1.140 33 G CA -0.614 44.436 45.100 -0.085 0.000 0.860 33 G HN 0.290 nan 8.290 nan 0.000 0.470 34 M N 1.109 120.536 119.600 -0.289 0.000 2.219 34 M HA 0.498 5.005 4.480 0.044 0.000 0.280 34 M C 0.112 176.220 176.300 -0.320 0.000 1.189 34 M CA -0.303 54.868 55.300 -0.214 0.000 1.010 34 M CB 1.027 33.564 32.600 -0.105 0.000 1.422 34 M HN 0.508 nan 8.290 nan 0.000 0.504 35 H N -1.867 117.202 119.070 -0.002 0.000 3.008 35 H HA 0.384 4.993 4.556 0.089 0.000 0.354 35 H C -1.756 173.574 175.328 0.003 0.000 1.252 35 H CA -0.480 55.680 56.048 0.187 0.000 1.117 35 H CB 1.505 31.421 29.762 0.256 0.000 1.857 35 H HN 0.694 nan 8.280 nan 0.000 0.547 36 W N 1.010 122.527 121.300 0.363 0.000 2.781 36 W HA 0.525 5.206 4.660 0.034 0.000 0.333 36 W C -0.993 175.672 176.519 0.244 0.000 1.047 36 W CA -0.534 56.974 57.345 0.272 0.000 1.236 36 W CB 1.939 31.538 29.460 0.233 0.000 1.394 36 W HN 0.137 nan 8.180 nan 0.000 0.466 37 V N 4.312 124.585 119.914 0.599 0.000 2.709 37 V HA 0.594 4.740 4.120 0.044 0.000 0.308 37 V C -0.404 175.893 176.094 0.337 0.000 1.062 37 V CA -1.153 61.421 62.300 0.457 0.000 0.901 37 V CB 1.973 34.173 31.823 0.629 0.000 1.003 37 V HN 0.592 nan 8.190 nan 0.000 0.425 38 R N 2.971 123.520 120.500 0.082 0.000 2.854 38 R HA 0.856 5.223 4.340 0.044 0.000 0.271 38 R C -0.865 175.433 176.300 -0.004 0.000 0.996 38 R CA -0.905 55.072 56.100 -0.205 0.000 0.961 38 R CB 1.868 31.703 30.300 -0.775 0.000 1.182 38 R HN 0.620 nan 8.270 nan 0.000 0.479 39 Q N 1.304 121.113 119.800 0.015 0.000 2.275 39 Q HA 0.474 4.840 4.340 0.044 0.000 0.258 39 Q C -1.513 174.523 176.000 0.061 0.000 0.960 39 Q CA -0.664 55.187 55.803 0.080 0.000 0.801 39 Q CB 2.166 31.011 28.738 0.178 0.000 1.302 39 Q HN 0.888 nan 8.270 nan 0.000 0.433 40 A N 5.576 128.429 122.820 0.056 0.000 2.450 40 A HA 0.348 4.694 4.320 0.044 0.000 0.255 40 A C -1.721 175.908 177.584 0.073 0.000 1.096 40 A CA -0.879 51.200 52.037 0.070 0.000 0.778 40 A CB -0.069 18.972 19.000 0.069 0.000 1.031 40 A HN 0.798 nan 8.150 nan 0.000 0.494 41 P HA -0.270 nan 4.420 nan 0.000 0.235 41 P C 0.305 177.647 177.300 0.070 0.000 1.024 41 P CA 2.474 65.623 63.100 0.080 0.000 1.059 41 P CB 0.137 31.895 31.700 0.097 0.000 0.714 42 E N -2.188 118.051 120.200 0.065 0.000 4.230 42 E HA 0.244 4.621 4.350 0.044 0.000 0.216 42 E C -0.109 176.519 176.600 0.047 0.000 1.132 42 E CA -0.212 56.221 56.400 0.055 0.000 1.404 42 E CB 0.530 30.263 29.700 0.056 0.000 1.183 42 E HN 0.181 nan 8.360 nan 0.000 0.431 43 K N -0.813 119.614 120.400 0.046 0.000 2.213 43 K HA 0.614 4.960 4.320 0.044 0.000 0.254 43 K C 0.384 177.003 176.600 0.032 0.000 1.062 43 K CA -1.052 55.258 56.287 0.039 0.000 0.884 43 K CB 1.200 33.726 32.500 0.044 0.000 1.437 43 K HN 0.126 nan 8.250 nan 0.000 0.464 44 G N 0.397 109.213 108.800 0.027 0.000 2.535 44 G HA2 0.408 4.394 3.960 0.044 0.000 0.282 44 G HA3 0.408 4.394 3.960 0.044 0.000 0.282 44 G C -0.426 174.487 174.900 0.021 0.000 1.350 44 G CA -0.657 44.452 45.100 0.015 0.000 1.039 44 G HN 0.278 nan 8.290 nan 0.000 0.509 45 L N -0.472 120.753 121.223 0.004 0.000 2.421 45 L HA 0.524 4.890 4.340 0.044 0.000 0.263 45 L C 0.299 177.214 176.870 0.076 0.000 1.122 45 L CA -0.311 54.539 54.840 0.018 0.000 0.804 45 L CB 1.402 43.426 42.059 -0.059 0.000 1.150 45 L HN 0.645 nan 8.230 nan 0.000 0.457 46 E N 1.263 121.535 120.200 0.120 0.000 2.287 46 E HA 0.117 4.493 4.350 0.044 0.000 0.274 46 E C -1.711 175.017 176.600 0.214 0.000 0.896 46 E CA -0.768 55.722 56.400 0.150 0.000 0.788 46 E CB 1.185 30.941 29.700 0.093 0.000 1.244 46 E HN 0.473 nan 8.360 nan 0.000 0.408 47 W N 5.378 126.764 121.300 0.143 0.000 2.158 47 W HA 0.263 4.913 4.660 -0.016 0.000 0.339 47 W C -0.418 176.246 176.519 0.242 0.000 1.294 47 W CA 0.129 57.587 57.345 0.188 0.000 1.231 47 W CB 1.201 30.737 29.460 0.126 0.000 1.143 47 W HN 0.411 nan 8.180 nan 0.000 0.571 48 V N 3.628 123.119 119.914 -0.704 0.000 3.159 48 V HA 0.499 4.645 4.120 0.044 0.000 0.234 48 V C 0.475 176.237 176.094 -0.554 0.000 1.313 48 V CA 0.722 62.770 62.300 -0.421 0.000 1.271 48 V CB -0.187 31.697 31.823 0.102 0.000 1.053 48 V HN 0.740 nan 8.190 nan 0.000 0.476 49 A N -0.759 121.756 122.820 -0.508 0.000 2.599 49 A HA 0.799 5.146 4.320 0.044 0.000 0.290 49 A C -2.266 175.626 177.584 0.513 0.000 1.101 49 A CA -0.373 51.638 52.037 -0.043 0.000 0.674 49 A CB 1.735 20.881 19.000 0.243 0.000 1.277 49 A HN 0.429 nan 8.150 nan 0.000 0.419 50 Y N 0.078 120.611 120.300 0.387 0.000 2.390 50 Y HA 0.652 5.224 4.550 0.037 0.000 0.324 50 Y C -1.827 174.020 175.900 -0.088 0.000 1.151 50 Y CA -0.700 57.558 58.100 0.264 0.000 1.053 50 Y CB 1.280 40.024 38.460 0.474 0.000 1.277 50 Y HN 0.877 nan 8.280 nan 0.000 0.432 51 I N 6.810 126.727 120.570 -1.088 0.000 2.418 51 I HA 0.472 4.668 4.170 0.044 0.000 0.287 51 I C -0.374 175.041 176.117 -1.170 0.000 1.008 51 I CA -0.507 60.246 61.300 -0.912 0.000 1.104 51 I CB 1.309 39.078 38.000 -0.384 0.000 1.264 51 I HN 0.827 nan 8.210 nan 0.000 0.438 52 S N 3.998 119.123 115.700 -0.959 0.000 2.576 52 S HA 0.015 4.511 4.470 0.044 0.000 0.272 52 S C 1.406 175.807 174.600 -0.332 0.000 1.352 52 S CA -0.003 57.904 58.200 -0.487 0.000 1.021 52 S CB 1.188 64.250 63.200 -0.231 0.000 0.887 52 S HN 0.817 nan 8.310 nan 0.000 0.542 53 S N 1.751 117.319 115.700 -0.219 0.000 2.387 53 S HA -0.101 4.396 4.470 0.044 0.000 0.230 53 S C 1.796 176.285 174.600 -0.185 0.000 1.035 53 S CA 1.032 59.108 58.200 -0.206 0.000 1.014 53 S CB -1.399 61.709 63.200 -0.153 0.000 0.836 53 S HN 1.091 nan 8.310 nan 0.000 0.466 54 G N -0.005 108.706 108.800 -0.148 0.000 2.777 54 G HA2 0.310 4.296 3.960 0.044 0.000 0.211 54 G HA3 0.310 4.296 3.960 0.044 0.000 0.211 54 G C 0.412 175.250 174.900 -0.105 0.000 1.149 54 G CA 0.256 45.289 45.100 -0.111 0.000 0.785 54 G HN 0.876 nan 8.290 nan 0.000 0.536 55 S N -0.990 114.626 115.700 -0.140 0.000 3.909 55 S HA -0.161 4.335 4.470 0.044 0.000 0.326 55 S C 0.499 175.044 174.600 -0.091 0.000 1.083 55 S CA 0.494 58.622 58.200 -0.120 0.000 0.939 55 S CB -2.249 60.908 63.200 -0.071 0.000 0.886 55 S HN 1.197 nan 8.310 nan 0.000 0.496 56 S N -0.904 114.734 115.700 -0.104 0.000 2.472 56 S HA 0.628 5.125 4.470 0.044 0.000 0.191 56 S C -0.320 174.238 174.600 -0.070 0.000 1.244 56 S CA -0.352 57.809 58.200 -0.065 0.000 1.227 56 S CB 1.264 64.435 63.200 -0.049 0.000 1.381 56 S HN 0.560 nan 8.310 nan 0.000 0.394 57 T N 1.963 116.456 114.554 -0.101 0.000 3.976 57 T HA 0.173 4.549 4.350 0.044 0.000 0.365 57 T C -1.151 173.401 174.700 -0.248 0.000 0.833 57 T CA -0.395 61.637 62.100 -0.114 0.000 0.982 57 T CB 0.052 68.836 68.868 -0.139 0.000 1.266 57 T HN 0.485 nan 8.240 nan 0.000 0.441 58 I N 3.396 123.884 120.570 -0.137 0.000 2.646 58 I HA 0.667 4.863 4.170 0.044 0.000 0.299 58 I C -1.056 175.107 176.117 0.076 0.000 1.036 58 I CA -1.023 60.159 61.300 -0.197 0.000 1.074 58 I CB 1.953 39.855 38.000 -0.164 0.000 1.258 58 I HN 0.443 nan 8.210 nan 0.000 0.430 59 Y N 3.494 123.799 120.300 0.008 0.000 2.602 59 Y HA 0.626 5.198 4.550 0.036 0.000 0.342 59 Y C -0.902 175.024 175.900 0.043 0.000 1.029 59 Y CA -1.624 56.616 58.100 0.232 0.000 1.080 59 Y CB 1.707 40.518 38.460 0.585 0.000 1.284 59 Y HN 0.285 nan 8.280 nan 0.000 0.485 60 Y N -0.664 119.941 120.300 0.509 0.000 2.513 60 Y HA 0.650 5.225 4.550 0.042 0.000 0.340 60 Y C -0.119 175.799 175.900 0.030 0.000 1.055 60 Y CA -1.663 56.521 58.100 0.140 0.000 1.020 60 Y CB 1.711 40.243 38.460 0.120 0.000 1.301 60 Y HN 0.687 nan 8.280 nan 0.000 0.453 61 A N 1.735 124.528 122.820 -0.045 0.000 2.462 61 A HA 0.176 4.523 4.320 0.044 0.000 0.243 61 A C 0.813 178.428 177.584 0.052 0.000 1.076 61 A CA -0.138 51.889 52.037 -0.018 0.000 0.773 61 A CB 0.153 19.070 19.000 -0.138 0.000 1.010 61 A HN 0.863 nan 8.150 nan 0.000 0.493 62 D N 1.428 121.878 120.400 0.083 0.000 2.190 62 D HA -0.171 4.495 4.640 0.044 0.000 0.200 62 D C 2.160 178.446 176.300 -0.024 0.000 0.992 62 D CA 2.275 56.299 54.000 0.040 0.000 0.854 62 D CB -0.391 40.439 40.800 0.050 0.000 0.936 62 D HN 0.798 nan 8.370 nan 0.000 0.462 63 T N -1.582 112.951 114.554 -0.036 0.000 2.962 63 T HA -0.078 4.298 4.350 0.044 0.000 0.270 63 T C 1.823 176.401 174.700 -0.204 0.000 1.088 63 T CA 1.301 63.349 62.100 -0.085 0.000 1.127 63 T CB -0.196 68.640 68.868 -0.053 0.000 0.883 63 T HN 0.157 nan 8.240 nan 0.000 0.493 64 V N -3.329 116.438 119.914 -0.245 0.000 3.556 64 V HA 0.457 4.603 4.120 0.044 0.000 0.287 64 V C 0.390 176.227 176.094 -0.429 0.000 1.422 64 V CA -1.025 60.973 62.300 -0.503 0.000 1.038 64 V CB -0.663 30.768 31.823 -0.654 0.000 0.850 64 V HN 0.124 nan 8.190 nan 0.000 0.437 65 K N 2.065 122.313 120.400 -0.254 0.000 2.511 65 K HA 0.305 4.651 4.320 0.044 0.000 0.277 65 K C 1.456 177.899 176.600 -0.263 0.000 1.025 65 K CA 1.579 57.721 56.287 -0.240 0.000 1.112 65 K CB -0.095 32.358 32.500 -0.079 0.000 0.859 65 K HN 0.734 nan 8.250 nan 0.000 0.485 66 G N 2.992 111.606 108.800 -0.311 0.000 2.498 66 G HA2 -0.397 3.589 3.960 0.044 0.000 0.229 66 G HA3 -0.397 3.589 3.960 0.044 0.000 0.229 66 G C 1.096 175.896 174.900 -0.166 0.000 1.156 66 G CA 0.443 45.427 45.100 -0.193 0.000 0.680 66 G HN 0.640 nan 8.290 nan 0.000 0.512 67 R N -0.564 119.813 120.500 -0.205 0.000 2.075 67 R HA 0.269 4.636 4.340 0.044 0.000 0.226 67 R C 0.763 177.116 176.300 0.087 0.000 1.114 67 R CA 0.810 56.846 56.100 -0.108 0.000 0.972 67 R CB -0.068 30.113 30.300 -0.198 0.000 0.869 67 R HN 0.315 nan 8.270 nan 0.000 0.437 68 F N 0.912 120.733 119.950 -0.214 0.000 2.377 68 F HA 0.312 4.861 4.527 0.036 0.000 0.328 68 F C 0.434 176.129 175.800 -0.176 0.000 1.094 68 F CA -0.984 56.906 58.000 -0.182 0.000 1.093 68 F CB 1.533 40.448 39.000 -0.140 0.000 1.214 68 F HN -0.258 nan 8.300 nan 0.000 0.518 69 T N 4.098 118.749 114.554 0.161 0.000 2.881 69 T HA 0.467 4.843 4.350 0.044 0.000 0.291 69 T C -0.436 174.417 174.700 0.255 0.000 0.990 69 T CA -0.394 61.838 62.100 0.220 0.000 0.976 69 T CB 1.491 70.425 68.868 0.110 0.000 0.970 69 T HN 0.453 nan 8.240 nan 0.000 0.438 70 I N 3.333 124.132 120.570 0.382 0.000 2.566 70 I HA 0.746 4.942 4.170 0.044 0.000 0.303 70 I C -0.199 176.050 176.117 0.219 0.000 0.983 70 I CA 0.127 61.604 61.300 0.294 0.000 1.235 70 I CB 0.976 39.130 38.000 0.258 0.000 1.386 70 I HN 0.850 nan 8.210 nan 0.000 0.494 71 S N 6.069 121.935 115.700 0.277 0.000 2.611 71 S HA 0.622 5.119 4.470 0.044 0.000 0.270 71 S C -1.226 173.612 174.600 0.398 0.000 1.131 71 S CA -1.171 57.160 58.200 0.219 0.000 0.826 71 S CB 1.692 64.954 63.200 0.103 0.000 1.095 71 S HN 0.915 nan 8.310 nan 0.000 0.461 72 R N -0.226 120.467 120.500 0.321 0.000 2.707 72 R HA 0.741 5.107 4.340 0.044 0.000 0.272 72 R C -2.186 174.336 176.300 0.370 0.000 1.011 72 R CA -0.751 55.633 56.100 0.473 0.000 0.893 72 R CB 1.439 31.912 30.300 0.287 0.000 1.233 72 R HN 0.578 nan 8.270 nan 0.000 0.464 73 D N 0.990 121.691 120.400 0.502 0.000 2.456 73 D HA 0.206 4.873 4.640 0.044 0.000 0.287 73 D C 0.028 176.521 176.300 0.323 0.000 1.186 73 D CA -0.548 53.642 54.000 0.317 0.000 0.916 73 D CB 0.554 41.544 40.800 0.316 0.000 1.029 73 D HN 0.540 nan 8.370 nan 0.000 0.498 74 N N 2.404 121.272 118.700 0.279 0.000 2.111 74 N HA -0.161 4.605 4.740 0.044 0.000 0.197 74 N C -1.003 174.647 175.510 0.234 0.000 1.011 74 N CA 1.543 54.767 53.050 0.291 0.000 0.880 74 N CB -0.692 37.852 38.487 0.094 0.000 1.031 74 N HN 0.517 nan 8.380 nan 0.000 0.444 75 P HA -0.062 nan 4.420 nan 0.000 0.221 75 P C 0.558 177.891 177.300 0.054 0.000 1.150 75 P CA 1.313 64.459 63.100 0.078 0.000 0.800 75 P CB 0.054 31.787 31.700 0.054 0.000 0.787 76 K N -0.329 120.113 120.400 0.069 0.000 2.410 76 K HA 0.105 4.451 4.320 0.044 0.000 0.200 76 K C -0.082 176.455 176.600 -0.105 0.000 1.023 76 K CA -0.257 56.036 56.287 0.009 0.000 1.149 76 K CB -0.441 32.092 32.500 0.055 0.000 0.859 76 K HN -0.082 nan 8.250 nan 0.000 0.514 77 N N 1.686 120.296 118.700 -0.149 0.000 2.699 77 N HA -0.147 4.620 4.740 0.044 0.000 0.256 77 N C -1.426 173.506 175.510 -0.963 0.000 0.993 77 N CA 1.239 53.896 53.050 -0.654 0.000 0.759 77 N CB -1.086 37.078 38.487 -0.539 0.000 0.906 77 N HN 0.115 nan 8.380 nan 0.000 0.541 78 T N -0.146 114.036 114.554 -0.620 0.000 2.921 78 T HA 0.566 4.942 4.350 0.044 0.000 0.297 78 T C -0.259 174.321 174.700 -0.201 0.000 1.013 78 T CA -0.694 61.096 62.100 -0.515 0.000 0.990 78 T CB 2.229 70.822 68.868 -0.458 0.000 1.023 78 T HN 0.185 nan 8.240 nan 0.000 0.447 79 L N 2.746 123.823 121.223 -0.242 0.000 2.352 79 L HA 0.913 5.279 4.340 0.044 0.000 0.269 79 L C -1.696 175.070 176.870 -0.174 0.000 1.034 79 L CA -0.431 54.469 54.840 0.100 0.000 0.806 79 L CB 0.773 42.887 42.059 0.090 0.000 1.244 79 L HN 0.628 nan 8.230 nan 0.000 0.447 80 F N 2.767 122.950 119.950 0.388 0.000 2.643 80 F HA 0.637 5.192 4.527 0.046 0.000 0.314 80 F C -0.908 175.104 175.800 0.354 0.000 1.096 80 F CA -0.670 57.535 58.000 0.343 0.000 0.953 80 F CB 1.757 40.852 39.000 0.159 0.000 1.345 80 F HN 0.262 nan 8.300 nan 0.000 0.468 81 L N 2.354 123.687 121.223 0.183 0.000 2.541 81 L HA 0.419 4.785 4.340 0.044 0.000 0.266 81 L C -1.504 175.194 176.870 -0.288 0.000 0.966 81 L CA -0.627 54.051 54.840 -0.270 0.000 0.871 81 L CB 1.830 43.218 42.059 -1.118 0.000 1.232 81 L HN 0.675 nan 8.230 nan 0.000 0.408 82 Q N 4.714 124.409 119.800 -0.175 0.000 2.290 82 Q HA 0.578 4.945 4.340 0.044 0.000 0.259 82 Q C -1.294 174.546 176.000 -0.267 0.000 0.941 82 Q CA 0.048 55.748 55.803 -0.172 0.000 0.912 82 Q CB 1.634 30.335 28.738 -0.061 0.000 1.244 82 Q HN 0.589 nan 8.270 nan 0.000 0.441 83 M N 2.273 121.674 119.600 -0.332 0.000 2.472 83 M HA 0.586 5.093 4.480 0.044 0.000 0.331 83 M C -0.712 175.587 176.300 -0.002 0.000 1.170 83 M CA -0.544 54.588 55.300 -0.280 0.000 1.009 83 M CB 2.426 34.699 32.600 -0.545 0.000 1.672 83 M HN 0.567 nan 8.290 nan 0.000 0.453 84 T N 0.315 114.974 114.554 0.175 0.000 2.993 84 T HA 0.327 4.703 4.350 0.044 0.000 0.312 84 T C -0.379 174.372 174.700 0.086 0.000 1.115 84 T CA -0.581 61.572 62.100 0.089 0.000 1.027 84 T CB 1.516 70.415 68.868 0.052 0.000 1.116 84 T HN 0.745 nan 8.240 nan 0.000 0.464 85 S N 1.406 117.131 115.700 0.042 0.000 3.867 85 S HA -0.122 4.375 4.470 0.044 0.000 0.334 85 S C 0.295 174.917 174.600 0.036 0.000 1.069 85 S CA -0.155 58.057 58.200 0.021 0.000 0.977 85 S CB -1.478 61.716 63.200 -0.009 0.000 0.889 85 S HN 0.676 nan 8.310 nan 0.000 0.484 86 L N 1.800 123.060 121.223 0.061 0.000 2.742 86 L HA 0.033 4.400 4.340 0.044 0.000 0.275 86 L C 1.321 178.223 176.870 0.053 0.000 1.141 86 L CA 0.608 55.494 54.840 0.078 0.000 0.987 86 L CB 0.068 42.159 42.059 0.054 0.000 1.319 86 L HN 0.349 nan 8.230 nan 0.000 0.478 87 R N 1.356 121.884 120.500 0.048 0.000 2.584 87 R HA 0.189 4.555 4.340 0.044 0.000 0.253 87 R C 1.408 177.745 176.300 0.062 0.000 1.251 87 R CA -0.253 55.870 56.100 0.039 0.000 1.129 87 R CB 0.297 30.609 30.300 0.021 0.000 1.239 87 R HN 0.525 nan 8.270 nan 0.000 0.595 88 S N 0.815 116.549 115.700 0.057 0.000 2.377 88 S HA -0.097 4.399 4.470 0.044 0.000 0.223 88 S C 1.556 176.209 174.600 0.089 0.000 1.030 88 S CA 1.094 59.339 58.200 0.074 0.000 0.970 88 S CB -0.188 63.047 63.200 0.059 0.000 0.830 88 S HN 0.484 nan 8.310 nan 0.000 0.473 89 E N 1.936 122.180 120.200 0.073 0.000 2.209 89 E HA -0.135 4.242 4.350 0.044 0.000 0.196 89 E C 1.079 177.751 176.600 0.121 0.000 0.993 89 E CA 1.103 57.551 56.400 0.080 0.000 0.819 89 E CB -0.329 29.403 29.700 0.053 0.000 0.745 89 E HN 0.360 nan 8.360 nan 0.000 0.477 90 D N 0.317 120.800 120.400 0.139 0.000 2.378 90 D HA -0.055 4.611 4.640 0.044 0.000 0.222 90 D C 0.026 176.496 176.300 0.284 0.000 0.980 90 D CA 0.708 54.847 54.000 0.232 0.000 0.907 90 D CB -0.314 40.617 40.800 0.217 0.000 0.899 90 D HN 0.046 nan 8.370 nan 0.000 0.527 91 T N 1.118 115.794 114.554 0.203 0.000 2.817 91 T HA 0.436 4.812 4.350 0.044 0.000 0.295 91 T C 0.190 175.023 174.700 0.221 0.000 0.958 91 T CA 0.177 62.397 62.100 0.200 0.000 1.157 91 T CB 0.563 69.525 68.868 0.157 0.000 0.898 91 T HN 0.179 nan 8.240 nan 0.000 0.536 92 A N 4.184 127.169 122.820 0.275 0.000 2.410 92 A HA 0.654 5.000 4.320 0.044 0.000 0.300 92 A C -1.394 176.303 177.584 0.187 0.000 1.077 92 A CA -0.951 51.193 52.037 0.179 0.000 0.610 92 A CB 0.751 19.794 19.000 0.073 0.000 1.371 92 A HN 0.647 nan 8.150 nan 0.000 0.510 93 M N 0.886 120.515 119.600 0.048 0.000 2.108 93 M HA 0.615 5.121 4.480 0.044 0.000 0.354 93 M C -1.877 174.365 176.300 -0.098 0.000 1.229 93 M CA -0.008 55.273 55.300 -0.032 0.000 1.081 93 M CB 0.016 32.523 32.600 -0.155 0.000 1.606 93 M HN 0.445 nan 8.290 nan 0.000 0.467 94 Y N 5.650 125.938 120.300 -0.020 0.000 2.595 94 Y HA 0.362 4.952 4.550 0.066 0.000 0.336 94 Y C -1.140 174.960 175.900 0.334 0.000 0.996 94 Y CA -0.204 58.002 58.100 0.176 0.000 1.260 94 Y CB -0.048 38.436 38.460 0.039 0.000 1.108 94 Y HN 0.543 nan 8.280 nan 0.000 0.509 95 Y N 1.518 122.082 120.300 0.441 0.000 2.335 95 Y HA 0.484 5.120 4.550 0.144 0.000 0.323 95 Y C 0.613 176.742 175.900 0.381 0.000 1.224 95 Y CA -1.282 57.063 58.100 0.408 0.000 1.241 95 Y CB 0.913 39.607 38.460 0.391 0.000 1.235 95 Y HN 0.582 nan 8.280 nan 0.000 0.492 96 c N 0.585 119.281 118.600 0.160 0.000 2.456 96 c HA 1.006 5.603 4.570 0.044 0.000 0.325 96 c C -0.356 173.651 174.090 -0.139 0.000 1.217 96 c CA -0.813 55.262 56.329 -0.424 0.000 1.687 96 c CB 0.235 42.138 42.510 -1.013 0.000 2.270 96 c HN 1.025 nan 8.230 nan 0.000 0.499 97 A N 3.524 126.193 122.820 -0.251 0.000 2.455 97 A HA 0.779 5.125 4.320 0.044 0.000 0.300 97 A C -0.479 176.947 177.584 -0.262 0.000 1.040 97 A CA -0.595 51.192 52.037 -0.417 0.000 0.697 97 A CB 1.017 19.320 19.000 -1.163 0.000 1.265 97 A HN 1.100 nan 8.150 nan 0.000 0.407 98 R N 1.333 121.682 120.500 -0.251 0.000 2.543 98 R HA 0.460 4.826 4.340 0.044 0.000 0.277 98 R C 0.623 176.909 176.300 -0.024 0.000 1.074 98 R CA 0.881 56.873 56.100 -0.181 0.000 1.076 98 R CB 0.784 30.803 30.300 -0.468 0.000 0.993 98 R HN 0.904 nan 8.270 nan 0.000 0.459 99 G N 0.620 109.500 108.800 0.132 0.000 3.175 99 G HA2 0.182 4.168 3.960 0.044 0.000 0.153 99 G HA3 0.182 4.168 3.960 0.044 0.000 0.153 99 G C -0.892 174.228 174.900 0.365 0.000 1.216 99 G CA -0.280 44.982 45.100 0.270 0.000 0.943 99 G HN 0.734 nan 8.290 nan 0.000 0.611 100 D N -0.996 119.576 120.400 0.287 0.000 2.746 100 D HA -0.134 4.532 4.640 0.044 0.000 0.241 100 D C 0.543 177.098 176.300 0.425 0.000 1.140 100 D CA 0.345 54.511 54.000 0.278 0.000 0.707 100 D CB -0.981 39.959 40.800 0.234 0.000 1.034 100 D HN 0.302 nan 8.370 nan 0.000 0.423 101 Y N -1.086 119.333 120.300 0.198 0.000 2.403 101 Y HA -0.146 4.408 4.550 0.005 0.000 0.291 101 Y C 1.230 177.217 175.900 0.145 0.000 1.143 101 Y CA 0.426 58.597 58.100 0.118 0.000 1.257 101 Y CB -0.407 38.075 38.460 0.037 0.000 0.984 101 Y HN 0.282 nan 8.280 nan 0.000 0.550 102 Y N 1.099 121.479 120.300 0.132 0.000 2.643 102 Y HA 0.294 4.865 4.550 0.035 0.000 0.353 102 Y C 1.565 177.489 175.900 0.041 0.000 1.257 102 Y CA 0.443 58.577 58.100 0.057 0.000 1.779 102 Y CB -0.332 38.139 38.460 0.018 0.000 1.495 102 Y HN 0.321 nan 8.280 nan 0.000 0.466 103 G N 0.391 109.274 108.800 0.138 0.000 2.579 103 G HA2 -0.434 3.552 3.960 0.044 0.000 0.222 103 G HA3 -0.434 3.552 3.960 0.044 0.000 0.222 103 G C 1.677 176.628 174.900 0.084 0.000 1.201 103 G CA 0.816 45.967 45.100 0.085 0.000 0.710 103 G HN 0.796 nan 8.290 nan 0.000 0.516 104 S N 0.760 116.543 115.700 0.139 0.000 2.448 104 S HA -0.378 4.119 4.470 0.044 0.000 0.250 104 S C 1.719 176.405 174.600 0.144 0.000 1.088 104 S CA 2.670 61.000 58.200 0.217 0.000 1.058 104 S CB -0.376 63.064 63.200 0.401 0.000 0.873 104 S HN 2.026 nan 8.310 nan 0.000 0.473 105 R N 0.418 120.936 120.500 0.031 0.000 1.203 105 R HA -0.167 4.199 4.340 0.044 0.000 0.012 105 R C 0.790 177.004 176.300 -0.144 0.000 0.961 105 R CA 1.321 57.400 56.100 -0.034 0.000 1.984 105 R CB -1.973 28.337 30.300 0.017 0.000 0.125 105 R HN 0.749 nan 8.270 nan 0.000 0.732 106 G N 0.478 109.183 108.800 -0.158 0.000 2.634 106 G HA2 0.544 4.530 3.960 0.044 0.000 0.255 106 G HA3 0.544 4.530 3.960 0.044 0.000 0.255 106 G C -0.687 173.802 174.900 -0.685 0.000 1.205 106 G CA 0.217 45.057 45.100 -0.433 0.000 0.884 106 G HN 0.828 nan 8.290 nan 0.000 0.549 107 A N 0.056 122.223 122.820 -1.089 0.000 2.437 107 A HA 0.672 5.019 4.320 0.044 0.000 0.293 107 A C -1.835 175.185 177.584 -0.940 0.000 1.038 107 A CA -0.553 50.971 52.037 -0.856 0.000 0.708 107 A CB 1.176 19.755 19.000 -0.702 0.000 1.251 107 A HN 0.614 nan 8.150 nan 0.000 0.409 108 Y N 0.314 120.478 120.300 -0.227 0.000 2.354 108 Y HA 0.562 5.138 4.550 0.043 0.000 0.330 108 Y C -0.667 175.142 175.900 -0.151 0.000 1.011 108 Y CA -0.941 57.072 58.100 -0.144 0.000 1.099 108 Y CB 1.295 39.608 38.460 -0.244 0.000 1.179 108 Y HN 0.781 nan 8.280 nan 0.000 0.442 109 W N 1.137 122.510 121.300 0.122 0.000 2.485 109 W HA 0.727 5.369 4.660 -0.031 0.000 0.364 109 W C 0.701 177.283 176.519 0.106 0.000 1.171 109 W CA -0.469 56.926 57.345 0.084 0.000 1.304 109 W CB 1.170 30.643 29.460 0.021 0.000 1.335 109 W HN 0.681 nan 8.180 nan 0.000 0.643 110 G N -0.417 108.645 108.800 0.436 0.000 2.583 110 G HA2 0.266 4.253 3.960 0.044 0.000 0.280 110 G HA3 0.266 4.253 3.960 0.044 0.000 0.280 110 G C 0.005 175.150 174.900 0.407 0.000 1.376 110 G CA -0.450 44.839 45.100 0.315 0.000 1.043 110 G HN 0.563 nan 8.290 nan 0.000 0.538 111 Q N -0.895 119.074 119.800 0.282 0.000 2.339 111 Q HA 0.340 4.706 4.340 0.044 0.000 0.205 111 Q C 1.048 177.105 176.000 0.094 0.000 0.925 111 Q CA 0.477 56.417 55.803 0.228 0.000 0.898 111 Q CB 0.522 29.322 28.738 0.103 0.000 1.013 111 Q HN 1.045 nan 8.270 nan 0.000 0.504 112 G N 0.941 109.721 108.800 -0.034 0.000 2.719 112 G HA2 -0.155 3.831 3.960 0.044 0.000 0.686 112 G HA3 -0.155 3.831 3.960 0.044 0.000 0.686 112 G C -0.756 174.024 174.900 -0.200 0.000 1.201 112 G CA -0.196 44.590 45.100 -0.522 0.000 0.768 112 G HN 0.083 nan 8.290 nan 0.000 0.629 113 T N 0.133 114.634 114.554 -0.088 0.000 2.916 113 T HA 0.698 5.075 4.350 0.044 0.000 0.292 113 T C -0.798 173.903 174.700 0.000 0.000 1.055 113 T CA -0.452 61.640 62.100 -0.013 0.000 1.009 113 T CB 1.456 70.357 68.868 0.055 0.000 1.118 113 T HN 1.682 nan 8.240 nan 0.000 0.497 114 L N 4.445 125.663 121.223 -0.008 0.000 2.322 114 L HA 0.852 5.219 4.340 0.044 0.000 0.281 114 L C -1.051 175.828 176.870 0.015 0.000 1.014 114 L CA -0.675 54.174 54.840 0.016 0.000 0.815 114 L CB 1.465 43.511 42.059 -0.022 0.000 1.247 114 L HN 0.452 nan 8.230 nan 0.000 0.421 115 V N 4.749 124.697 119.914 0.056 0.000 2.482 115 V HA 0.627 4.773 4.120 0.044 0.000 0.295 115 V C -0.738 175.390 176.094 0.056 0.000 1.026 115 V CA 0.040 62.342 62.300 0.004 0.000 0.856 115 V CB 1.913 33.666 31.823 -0.117 0.000 1.001 115 V HN 0.924 nan 8.190 nan 0.000 0.424 116 T N 6.386 120.965 114.554 0.043 0.000 2.756 116 T HA 0.490 4.867 4.350 0.044 0.000 0.290 116 T C -0.300 174.467 174.700 0.113 0.000 0.985 116 T CA -0.326 61.825 62.100 0.086 0.000 0.955 116 T CB 1.338 70.235 68.868 0.048 0.000 0.930 116 T HN 0.514 nan 8.240 nan 0.000 0.451 117 V N 3.524 123.515 119.914 0.129 0.000 2.288 117 V HA 0.540 4.687 4.120 0.044 0.000 0.266 117 V C 0.269 176.451 176.094 0.148 0.000 1.048 117 V CA -0.282 62.089 62.300 0.118 0.000 0.842 117 V CB 0.567 32.445 31.823 0.091 0.000 1.064 117 V HN 0.926 nan 8.190 nan 0.000 0.472 118 S N 2.972 118.782 115.700 0.184 0.000 2.667 118 S HA 0.804 5.301 4.470 0.044 0.000 0.292 118 S C 0.901 175.554 174.600 0.089 0.000 1.126 118 S CA 0.284 58.583 58.200 0.165 0.000 0.881 118 S CB 2.223 65.609 63.200 0.309 0.000 1.132 118 S HN 0.690 nan 8.310 nan 0.000 0.492 119 A N 1.518 124.346 122.820 0.013 0.000 2.063 119 A HA 0.552 4.899 4.320 0.044 0.000 0.211 119 A C 1.907 179.453 177.584 -0.063 0.000 1.177 119 A CA 1.150 53.178 52.037 -0.015 0.000 0.759 119 A CB -1.297 17.687 19.000 -0.028 0.000 0.857 119 A HN 1.228 nan 8.150 nan 0.000 0.468 120 A N 0.870 123.587 122.820 -0.172 0.000 2.807 120 A HA -0.010 4.336 4.320 0.044 0.000 0.224 120 A C 1.001 178.475 177.584 -0.184 0.000 1.191 120 A CA 2.492 54.324 52.037 -0.342 0.000 1.069 120 A CB -0.562 17.842 19.000 -0.992 0.000 0.647 120 A HN 1.189 nan 8.150 nan 0.000 0.512 125 T N 1.139 115.906 114.554 0.354 0.000 3.842 125 T HA 0.628 5.004 4.350 0.044 0.000 0.336 125 T C -0.139 174.720 174.700 0.265 0.000 0.900 125 T CA -0.639 61.610 62.100 0.249 0.000 1.022 125 T CB 1.073 70.064 68.868 0.205 0.000 1.068 125 T HN 1.034 nan 8.240 nan 0.000 0.464 126 A N 5.125 128.081 122.820 0.226 0.000 2.498 126 A HA 0.616 4.963 4.320 0.044 0.000 0.239 126 A C -1.879 175.775 177.584 0.116 0.000 1.068 126 A CA -0.803 51.361 52.037 0.213 0.000 0.766 126 A CB -0.205 18.882 19.000 0.146 0.000 1.003 126 A HN 0.523 nan 8.150 nan 0.000 0.497 127 P HA 0.319 nan 4.420 nan 0.000 0.281 127 P C -0.541 176.742 177.300 -0.028 0.000 1.264 127 P CA -0.418 62.720 63.100 0.064 0.000 0.824 127 P CB 1.306 33.079 31.700 0.121 0.000 1.092 128 S N -0.087 115.552 115.700 -0.101 0.000 2.489 128 S HA 0.402 4.898 4.470 0.044 0.000 0.291 128 S C -0.281 174.003 174.600 -0.527 0.000 1.151 128 S CA -0.571 57.429 58.200 -0.333 0.000 1.082 128 S CB 0.709 63.682 63.200 -0.378 0.000 1.019 128 S HN 0.194 nan 8.310 nan 0.000 0.492 129 V N 4.769 124.355 119.914 -0.547 0.000 2.326 129 V HA 0.363 4.509 4.120 0.044 0.000 0.281 129 V C -1.465 174.388 176.094 -0.400 0.000 1.015 129 V CA -0.689 61.378 62.300 -0.387 0.000 0.823 129 V CB 0.053 31.763 31.823 -0.188 0.000 1.009 129 V HN 0.770 nan 8.190 nan 0.000 0.436 130 Y N 6.480 126.802 120.300 0.037 0.000 2.331 130 Y HA 0.473 5.050 4.550 0.044 0.000 0.338 130 Y C -2.048 173.886 175.900 0.057 0.000 0.976 130 Y CA -3.491 54.636 58.100 0.045 0.000 1.137 130 Y CB 1.400 39.885 38.460 0.041 0.000 1.172 130 Y HN 0.418 nan 8.280 nan 0.000 0.478 131 P HA 0.078 nan 4.420 nan 0.000 0.271 131 P C -0.433 176.966 177.300 0.165 0.000 1.226 131 P CA 0.108 63.315 63.100 0.178 0.000 0.765 131 P CB 1.195 32.996 31.700 0.168 0.000 0.835 132 L N 2.930 124.245 121.223 0.153 0.000 2.449 132 L HA 0.288 4.655 4.340 0.044 0.000 0.255 132 L C 1.002 177.890 176.870 0.030 0.000 1.167 132 L CA -0.646 54.253 54.840 0.097 0.000 1.090 132 L CB 0.062 42.178 42.059 0.096 0.000 1.385 132 L HN 0.381 nan 8.230 nan 0.000 0.411 133 A N 3.465 126.315 122.820 0.050 0.000 2.491 133 A HA 0.290 4.636 4.320 0.044 0.000 0.261 133 A C -1.343 176.239 177.584 -0.005 0.000 1.101 133 A CA -0.926 51.129 52.037 0.030 0.000 0.772 133 A CB 0.168 19.270 19.000 0.170 0.000 1.043 133 A HN 0.402 nan 8.150 nan 0.000 0.501 134 P HA -0.301 nan 4.420 nan 0.000 0.211 134 P C 1.329 178.651 177.300 0.037 0.000 0.948 134 P CA 2.400 65.459 63.100 -0.068 0.000 1.010 134 P CB 0.052 31.687 31.700 -0.108 0.000 0.737 135 V N -3.068 116.912 119.914 0.109 0.000 1.811 135 V HA -0.340 3.806 4.120 0.044 0.000 0.070 135 V C 0.536 176.665 176.094 0.057 0.000 0.464 135 V CA 2.071 64.427 62.300 0.094 0.000 1.436 135 V CB -1.834 30.038 31.823 0.081 0.000 1.695 135 V HN 0.531 nan 8.190 nan 0.000 0.836 136 C N -2.599 116.725 119.300 0.040 0.000 4.125 136 C HA 0.355 4.842 4.460 0.044 0.000 0.375 136 C C 1.430 176.425 174.990 0.009 0.000 3.039 136 C CA -0.444 58.588 59.018 0.024 0.000 1.589 136 C CB -1.203 26.547 27.740 0.017 0.000 2.336 136 C HN 0.973 nan 8.230 nan 0.000 0.306 137 G N 1.774 110.574 108.800 -0.001 0.000 3.414 137 G HA2 0.373 4.359 3.960 0.044 0.000 0.258 137 G HA3 0.373 4.359 3.960 0.044 0.000 0.258 137 G C 0.149 175.040 174.900 -0.015 0.000 1.348 137 G CA 0.210 45.294 45.100 -0.026 0.000 1.319 137 G HN 0.755 nan 8.290 nan 0.000 0.555 142 T N -0.606 113.953 114.554 0.009 0.000 5.252 142 T HA 0.213 4.589 4.350 0.044 0.000 0.266 142 T C 1.613 176.322 174.700 0.015 0.000 2.214 142 T CA 1.076 63.183 62.100 0.011 0.000 3.765 142 T CB -1.301 67.573 68.868 0.011 0.000 0.185 142 T HN 1.588 nan 8.240 nan 0.000 0.611 143 G N 1.076 109.888 108.800 0.020 0.000 2.383 143 G HA2 -0.340 3.647 3.960 0.044 0.000 0.229 143 G HA3 -0.340 3.647 3.960 0.044 0.000 0.229 143 G C 1.096 176.014 174.900 0.029 0.000 1.089 143 G CA 1.085 46.201 45.100 0.026 0.000 0.640 143 G HN 1.522 nan 8.290 nan 0.000 0.510 144 S N 0.070 115.784 115.700 0.023 0.000 2.558 144 S HA 0.504 5.000 4.470 0.044 0.000 0.217 144 S C 0.883 175.497 174.600 0.024 0.000 0.975 144 S CA 1.091 59.305 58.200 0.022 0.000 0.912 144 S CB 0.179 63.389 63.200 0.016 0.000 0.776 144 S HN 1.839 nan 8.310 nan 0.000 0.526 145 S N 0.493 116.206 115.700 0.022 0.000 2.513 145 S HA 0.731 5.227 4.470 0.044 0.000 0.299 145 S C -1.003 173.606 174.600 0.016 0.000 1.087 145 S CA -0.793 57.415 58.200 0.014 0.000 1.012 145 S CB 1.889 65.092 63.200 0.005 0.000 1.044 145 S HN 0.361 nan 8.310 nan 0.000 0.485 146 V N 3.095 123.012 119.914 0.005 0.000 2.409 146 V HA 0.649 4.795 4.120 0.044 0.000 0.290 146 V C -0.170 175.850 176.094 -0.125 0.000 1.017 146 V CA -0.163 62.129 62.300 -0.014 0.000 0.841 146 V CB 1.187 33.067 31.823 0.095 0.000 1.003 146 V HN 1.215 nan 8.190 nan 0.000 0.426 147 T N 5.511 119.984 114.554 -0.136 0.000 2.882 147 T HA 0.783 5.159 4.350 0.044 0.000 0.287 147 T C -0.611 173.920 174.700 -0.282 0.000 0.992 147 T CA -0.515 61.477 62.100 -0.181 0.000 1.076 147 T CB 1.561 70.379 68.868 -0.084 0.000 0.961 147 T HN 0.429 nan 8.240 nan 0.000 0.490 148 L N 1.565 122.579 121.223 -0.348 0.000 2.279 148 L HA 0.949 5.315 4.340 0.044 0.000 0.262 148 L C 0.660 177.457 176.870 -0.122 0.000 1.019 148 L CA -0.370 54.253 54.840 -0.361 0.000 0.823 148 L CB 2.108 43.800 42.059 -0.612 0.000 1.358 148 L HN 1.139 nan 8.230 nan 0.000 0.432 149 G N -1.393 107.450 108.800 0.072 0.000 2.727 149 G HA2 0.614 4.601 3.960 0.044 0.000 0.289 149 G HA3 0.614 4.601 3.960 0.044 0.000 0.289 149 G C -2.129 173.016 174.900 0.407 0.000 1.418 149 G CA -0.473 44.811 45.100 0.307 0.000 0.818 149 G HN 0.679 nan 8.290 nan 0.000 0.486 150 c N -0.230 118.568 118.600 0.331 0.000 2.782 150 c HA 0.733 5.330 4.570 0.044 0.000 0.328 150 c C -1.340 172.824 174.090 0.123 0.000 1.145 150 c CA -0.660 55.770 56.329 0.170 0.000 1.358 150 c CB 0.674 43.152 42.510 -0.054 0.000 1.841 150 c HN 0.819 nan 8.230 nan 0.000 0.477 151 L N 5.882 127.179 121.223 0.123 0.000 2.287 151 L HA 0.770 5.137 4.340 0.044 0.000 0.287 151 L C -0.694 176.217 176.870 0.069 0.000 1.022 151 L CA 0.022 54.946 54.840 0.139 0.000 0.814 151 L CB 1.695 43.898 42.059 0.241 0.000 1.217 151 L HN 0.545 nan 8.230 nan 0.000 0.420 152 V N 5.593 125.554 119.914 0.079 0.000 2.325 152 V HA 0.473 4.620 4.120 0.044 0.000 0.280 152 V C -0.306 175.869 176.094 0.135 0.000 1.016 152 V CA -0.713 61.631 62.300 0.072 0.000 0.818 152 V CB 0.803 32.691 31.823 0.108 0.000 1.019 152 V HN 0.794 nan 8.190 nan 0.000 0.434 153 K N 2.338 122.789 120.400 0.086 0.000 2.375 153 K HA 0.826 5.173 4.320 0.044 0.000 0.249 153 K C 0.420 177.039 176.600 0.032 0.000 0.942 153 K CA -0.200 56.123 56.287 0.061 0.000 0.806 153 K CB 2.245 34.813 32.500 0.114 0.000 1.227 153 K HN 0.950 nan 8.250 nan 0.000 0.430 154 G N 1.586 110.353 108.800 -0.054 0.000 2.171 154 G HA2 -0.246 3.741 3.960 0.044 0.000 0.238 154 G HA3 -0.246 3.741 3.960 0.044 0.000 0.238 154 G C -0.724 174.184 174.900 0.013 0.000 1.039 154 G CA 0.682 45.766 45.100 -0.028 0.000 0.759 154 G HN 0.788 nan 8.290 nan 0.000 0.501 155 Y N -1.975 118.345 120.300 0.033 0.000 2.602 155 Y HA 0.910 5.486 4.550 0.043 0.000 0.330 155 Y C -0.485 175.521 175.900 0.176 0.000 1.114 155 Y CA -3.548 54.513 58.100 -0.064 0.000 1.182 155 Y CB 1.432 39.646 38.460 -0.409 0.000 1.305 155 Y HN 0.668 nan 8.280 nan 0.000 0.502 156 F N 2.169 122.294 119.950 0.293 0.000 2.689 156 F HA 0.482 5.036 4.527 0.045 0.000 0.314 156 F C -3.147 172.941 175.800 0.479 0.000 1.068 156 F CA -1.524 56.741 58.000 0.442 0.000 1.023 156 F CB 1.637 40.787 39.000 0.251 0.000 1.264 156 F HN 0.494 nan 8.300 nan 0.000 0.474 157 P HA 0.286 nan 4.420 nan 0.000 0.332 157 P C -0.934 176.315 177.300 -0.086 0.000 1.298 157 P CA -0.144 62.540 63.100 -0.693 0.000 0.755 157 P CB 1.230 32.363 31.700 -0.945 0.000 1.465 158 E N 0.057 120.066 120.200 -0.318 0.000 2.349 158 E HA 0.319 4.695 4.350 0.044 0.000 0.262 158 E C -1.718 174.781 176.600 -0.167 0.000 1.088 158 E CA -1.115 55.113 56.400 -0.286 0.000 0.899 158 E CB 0.009 29.467 29.700 -0.404 0.000 1.044 158 E HN 0.435 nan 8.360 nan 0.000 0.420 159 P HA 0.417 nan 4.420 nan 0.000 0.309 159 P C -1.112 176.059 177.300 -0.215 0.000 1.302 159 P CA -0.597 62.383 63.100 -0.201 0.000 0.835 159 P CB 1.667 33.278 31.700 -0.149 0.000 1.324 160 V N -1.375 118.364 119.914 -0.292 0.000 3.040 160 V HA 0.587 4.734 4.120 0.044 0.000 0.312 160 V C -1.111 174.857 176.094 -0.210 0.000 1.115 160 V CA -0.405 61.712 62.300 -0.305 0.000 0.998 160 V CB 2.202 33.660 31.823 -0.609 0.000 1.042 160 V HN 0.623 nan 8.190 nan 0.000 0.433 161 T N 6.502 120.953 114.554 -0.171 0.000 2.791 161 T HA 0.529 4.905 4.350 0.044 0.000 0.288 161 T C -0.431 174.174 174.700 -0.159 0.000 0.999 161 T CA -0.036 61.979 62.100 -0.142 0.000 0.952 161 T CB 0.942 69.743 68.868 -0.111 0.000 0.938 161 T HN 0.719 nan 8.240 nan 0.000 0.444 171 S N -0.535 115.199 115.700 0.057 0.000 3.295 171 S HA -0.260 4.236 4.470 0.044 0.000 0.353 171 S C 1.392 176.005 174.600 0.022 0.000 1.155 171 S CA 2.063 60.276 58.200 0.023 0.000 0.996 171 S CB -0.935 62.278 63.200 0.021 0.000 0.932 171 S HN 1.037 nan 8.310 nan 0.000 0.556 172 G N -0.760 108.065 108.800 0.041 0.000 2.799 172 G HA2 -0.301 3.685 3.960 0.044 0.000 0.200 172 G HA3 -0.301 3.685 3.960 0.044 0.000 0.200 172 G C 0.883 175.815 174.900 0.054 0.000 1.206 172 G CA 0.407 45.529 45.100 0.036 0.000 0.827 172 G HN 0.795 nan 8.290 nan 0.000 0.511 173 S N 0.438 116.169 115.700 0.051 0.000 2.433 173 S HA -0.224 4.272 4.470 0.044 0.000 0.276 173 S C 1.103 175.737 174.600 0.055 0.000 1.122 173 S CA 1.868 60.097 58.200 0.048 0.000 1.277 173 S CB -0.444 62.786 63.200 0.051 0.000 1.198 173 S HN 1.233 nan 8.310 nan 0.000 0.440 174 L N 2.320 123.594 121.223 0.086 0.000 2.385 174 L HA 0.313 4.680 4.340 0.044 0.000 0.281 174 L C 0.298 177.230 176.870 0.103 0.000 1.106 174 L CA 0.279 55.164 54.840 0.076 0.000 0.856 174 L CB 0.320 42.426 42.059 0.079 0.000 1.186 174 L HN 0.275 nan 8.230 nan 0.000 0.453 175 S N 1.090 116.820 115.700 0.050 0.000 3.053 175 S HA 0.316 4.813 4.470 0.044 0.000 0.255 175 S C 0.304 174.904 174.600 -0.001 0.000 0.976 175 S CA -0.496 57.732 58.200 0.046 0.000 1.159 175 S CB -0.006 63.212 63.200 0.030 0.000 1.110 175 S HN 0.495 nan 8.310 nan 0.000 0.633 176 S N 1.036 116.721 115.700 -0.026 0.000 2.594 176 S HA 0.820 5.317 4.470 0.044 0.000 0.296 176 S C 0.162 174.705 174.600 -0.096 0.000 1.124 176 S CA 0.336 58.500 58.200 -0.060 0.000 1.011 176 S CB 1.105 64.279 63.200 -0.044 0.000 1.016 176 S HN 1.406 nan 8.310 nan 0.000 0.485 180 H N 2.810 121.871 119.070 -0.014 0.000 2.887 180 H HA 0.529 5.111 4.556 0.043 0.000 0.300 180 H C -0.578 174.470 175.328 -0.466 0.000 1.038 180 H CA -0.137 55.745 56.048 -0.276 0.000 1.352 180 H CB 1.913 31.472 29.762 -0.340 0.000 1.473 180 H HN 0.872 nan 8.280 nan 0.000 0.503 181 T N 4.794 119.194 114.554 -0.257 0.000 2.743 181 T HA 0.259 4.636 4.350 0.044 0.000 0.293 181 T C 0.407 174.890 174.700 -0.362 0.000 0.945 181 T CA -0.416 61.566 62.100 -0.198 0.000 1.030 181 T CB 0.096 68.921 68.868 -0.072 0.000 0.912 181 T HN 0.156 nan 8.240 nan 0.000 0.483 182 F N 4.603 124.610 119.950 0.096 0.000 2.371 182 F HA 0.386 4.939 4.527 0.044 0.000 0.329 182 F C -1.340 174.498 175.800 0.064 0.000 1.107 182 F CA -2.481 55.565 58.000 0.077 0.000 1.137 182 F CB 0.070 39.111 39.000 0.069 0.000 1.214 182 F HN 0.340 nan 8.300 nan 0.000 0.536 183 P HA 0.171 nan 4.420 nan 0.000 0.270 183 P C -0.902 176.495 177.300 0.161 0.000 1.223 183 P CA -0.348 62.834 63.100 0.138 0.000 0.785 183 P CB 0.717 32.486 31.700 0.115 0.000 0.923 184 A N 1.952 124.854 122.820 0.136 0.000 2.386 184 A HA 0.462 4.809 4.320 0.044 0.000 0.248 184 A C -0.186 177.527 177.584 0.214 0.000 1.082 184 A CA -0.264 51.879 52.037 0.176 0.000 0.789 184 A CB 0.176 19.262 19.000 0.143 0.000 1.025 184 A HN 0.389 nan 8.150 nan 0.000 0.490 185 V N 1.895 121.951 119.914 0.238 0.000 2.709 185 V HA 0.368 4.515 4.120 0.044 0.000 0.308 185 V C -0.855 175.327 176.094 0.147 0.000 1.062 185 V CA -0.536 61.876 62.300 0.187 0.000 0.901 185 V CB 1.745 33.622 31.823 0.091 0.000 1.003 185 V HN 0.826 nan 8.190 nan 0.000 0.425 186 L N 4.110 125.348 121.223 0.026 0.000 2.264 186 L HA 0.677 5.044 4.340 0.044 0.000 0.289 186 L C -0.359 176.423 176.870 -0.147 0.000 1.044 186 L CA 0.264 54.943 54.840 -0.269 0.000 0.807 186 L CB 1.293 43.157 42.059 -0.325 0.000 1.192 186 L HN 0.755 nan 8.230 nan 0.000 0.425 187 Q N 3.525 123.224 119.800 -0.167 0.000 2.321 187 Q HA 0.696 5.062 4.340 0.044 0.000 0.270 187 Q C -0.402 175.521 176.000 -0.128 0.000 1.032 187 Q CA -0.129 55.610 55.803 -0.107 0.000 0.784 187 Q CB 1.654 30.346 28.738 -0.077 0.000 1.264 187 Q HN 0.848 nan 8.270 nan 0.000 0.448 192 L N -0.136 120.933 121.223 -0.256 0.000 2.409 192 L HA 0.605 4.971 4.340 0.044 0.000 0.255 192 L C -1.170 175.482 176.870 -0.362 0.000 1.027 192 L CA -1.039 53.680 54.840 -0.203 0.000 0.834 192 L CB 1.722 43.704 42.059 -0.127 0.000 1.426 192 L HN -0.110 nan 8.230 nan 0.000 0.411 193 Y N -0.679 119.421 120.300 -0.334 0.000 2.509 193 Y HA 0.660 5.236 4.550 0.044 0.000 0.341 193 Y C -0.027 175.459 175.900 -0.690 0.000 1.038 193 Y CA -0.548 57.208 58.100 -0.574 0.000 1.089 193 Y CB 2.494 40.390 38.460 -0.940 0.000 1.241 193 Y HN 0.325 nan 8.280 nan 0.000 0.468 194 T N 3.891 118.341 114.554 -0.173 0.000 2.952 194 T HA 0.653 5.029 4.350 0.044 0.000 0.305 194 T C -1.684 173.063 174.700 0.078 0.000 1.064 194 T CA -0.672 61.389 62.100 -0.065 0.000 1.008 194 T CB 1.317 70.178 68.868 -0.012 0.000 1.078 194 T HN 0.603 nan 8.240 nan 0.000 0.459 195 L N 2.048 123.370 121.223 0.165 0.000 2.466 195 L HA 0.918 5.285 4.340 0.044 0.000 0.258 195 L C -1.079 175.898 176.870 0.177 0.000 0.973 195 L CA -0.403 54.556 54.840 0.199 0.000 0.826 195 L CB 2.126 44.334 42.059 0.248 0.000 1.372 195 L HN 0.778 nan 8.230 nan 0.000 0.409 196 S N 1.639 117.470 115.700 0.218 0.000 2.588 196 S HA 0.789 5.285 4.470 0.044 0.000 0.275 196 S C -1.023 173.804 174.600 0.379 0.000 1.130 196 S CA -0.607 57.731 58.200 0.231 0.000 0.855 196 S CB 1.797 65.103 63.200 0.177 0.000 1.116 196 S HN 0.822 nan 8.310 nan 0.000 0.472 197 S N 1.216 117.109 115.700 0.322 0.000 2.594 197 S HA 0.725 5.222 4.470 0.044 0.000 0.296 197 S C -0.229 174.716 174.600 0.575 0.000 1.124 197 S CA -0.376 58.055 58.200 0.385 0.000 1.011 197 S CB 1.043 64.333 63.200 0.149 0.000 1.016 197 S HN 1.278 nan 8.310 nan 0.000 0.485 198 S N 3.133 119.193 115.700 0.599 0.000 2.730 198 S HA 0.894 5.390 4.470 0.044 0.000 0.284 198 S C -0.274 174.514 174.600 0.314 0.000 1.153 198 S CA -0.601 57.868 58.200 0.448 0.000 0.995 198 S CB 1.485 64.941 63.200 0.426 0.000 1.058 198 S HN 1.499 nan 8.310 nan 0.000 0.552 199 V N 0.198 120.096 119.914 -0.025 0.000 3.036 199 V HA 0.577 4.724 4.120 0.044 0.000 0.288 199 V C -1.458 174.453 176.094 -0.305 0.000 1.407 199 V CA -0.234 61.871 62.300 -0.325 0.000 0.983 199 V CB 1.731 32.868 31.823 -1.142 0.000 1.128 199 V HN 1.205 nan 8.190 nan 0.000 0.439 200 T N 5.429 119.854 114.554 -0.215 0.000 2.863 200 T HA 0.845 5.222 4.350 0.044 0.000 0.285 200 T C -0.502 174.103 174.700 -0.159 0.000 1.009 200 T CA -0.139 61.866 62.100 -0.158 0.000 0.989 200 T CB 1.599 70.433 68.868 -0.057 0.000 1.004 200 T HN 1.595 nan 8.240 nan 0.000 0.455 201 V N -0.565 119.273 119.914 -0.127 0.000 3.181 201 V HA 0.888 5.034 4.120 0.044 0.000 0.308 201 V C 0.029 176.110 176.094 -0.021 0.000 1.214 201 V CA -1.259 60.996 62.300 -0.075 0.000 1.053 201 V CB 1.481 33.261 31.823 -0.071 0.000 1.069 201 V HN 0.983 nan 8.190 nan 0.000 0.441 202 T N -0.177 114.379 114.554 0.004 0.000 2.913 202 T HA 0.315 4.691 4.350 0.044 0.000 0.297 202 T C 1.282 176.016 174.700 0.056 0.000 1.029 202 T CA 0.410 62.523 62.100 0.023 0.000 1.104 202 T CB 0.879 69.758 68.868 0.018 0.000 0.964 202 T HN 1.137 nan 8.240 nan 0.000 0.532 203 S N 3.005 118.741 115.700 0.061 0.000 2.422 203 S HA -0.230 4.266 4.470 0.044 0.000 0.248 203 S C 1.627 176.284 174.600 0.094 0.000 1.069 203 S CA 1.646 59.901 58.200 0.090 0.000 1.214 203 S CB -1.372 61.864 63.200 0.060 0.000 1.122 203 S HN 1.178 nan 8.310 nan 0.000 0.432 207 W N 5.232 126.515 121.300 -0.029 0.000 2.587 207 W HA 0.684 5.371 4.660 0.045 0.000 0.324 207 W C -2.988 173.522 176.519 -0.014 0.000 1.040 207 W CA -1.900 55.431 57.345 -0.024 0.000 1.222 207 W CB 1.703 31.139 29.460 -0.040 0.000 1.381 207 W HN -0.046 nan 8.180 nan 0.000 0.483 211 Q N 1.812 121.615 119.800 0.004 0.000 2.333 211 Q HA 0.747 5.114 4.340 0.044 0.000 0.266 211 Q C -0.584 175.472 176.000 0.093 0.000 1.053 211 Q CA -0.542 55.290 55.803 0.048 0.000 0.890 211 Q CB 1.303 30.081 28.738 0.067 0.000 1.337 211 Q HN 0.352 nan 8.270 nan 0.000 0.474 212 S N -0.270 115.495 115.700 0.108 0.000 2.640 212 S HA 0.680 5.177 4.470 0.044 0.000 0.320 212 S C -0.488 174.214 174.600 0.171 0.000 1.097 212 S CA -0.742 57.550 58.200 0.153 0.000 1.092 212 S CB -0.059 63.208 63.200 0.111 0.000 0.988 212 S HN 0.475 nan 8.310 nan 0.000 0.470 213 I N 3.240 123.943 120.570 0.221 0.000 2.385 213 I HA 0.478 4.674 4.170 0.044 0.000 0.294 213 I C 0.407 176.692 176.117 0.281 0.000 0.988 213 I CA -0.117 61.294 61.300 0.186 0.000 1.265 213 I CB 1.698 39.709 38.000 0.018 0.000 1.388 213 I HN 0.609 nan 8.210 nan 0.000 0.480 217 N N 4.313 122.881 118.700 -0.220 0.000 2.511 217 N HA 0.623 5.390 4.740 0.044 0.000 0.249 217 N C -0.823 174.584 175.510 -0.170 0.000 0.971 217 N CA -0.565 52.403 53.050 -0.137 0.000 0.938 217 N CB 1.926 40.363 38.487 -0.084 0.000 1.131 217 N HN 0.453 nan 8.380 nan 0.000 0.505 218 V N 0.961 120.787 119.914 -0.146 0.000 2.581 218 V HA 0.873 5.019 4.120 0.044 0.000 0.303 218 V C -0.392 175.638 176.094 -0.107 0.000 1.041 218 V CA -0.762 61.449 62.300 -0.147 0.000 0.907 218 V CB 1.594 33.325 31.823 -0.153 0.000 0.994 218 V HN 0.795 nan 8.190 nan 0.000 0.442 219 A N 2.897 125.652 122.820 -0.109 0.000 2.446 219 A HA 0.468 4.814 4.320 0.044 0.000 0.282 219 A C -0.740 176.806 177.584 -0.064 0.000 1.102 219 A CA -0.487 51.505 52.037 -0.076 0.000 0.737 219 A CB 0.492 19.447 19.000 -0.076 0.000 1.212 219 A HN 0.984 nan 8.150 nan 0.000 0.434 220 H N 5.066 124.038 119.070 -0.164 0.000 2.820 220 H HA 0.223 4.805 4.556 0.043 0.000 0.278 220 H C -1.977 173.275 175.328 -0.128 0.000 1.142 220 H CA -1.997 53.934 56.048 -0.196 0.000 1.346 220 H CB 1.121 30.786 29.762 -0.160 0.000 1.438 220 H HN 0.363 nan 8.280 nan 0.000 0.473 221 P HA -0.195 nan 4.420 nan 0.000 0.212 221 P C 1.270 178.373 177.300 -0.329 0.000 1.178 221 P CA 1.918 64.882 63.100 -0.227 0.000 0.915 221 P CB 0.010 31.605 31.700 -0.175 0.000 0.788 222 A N -0.615 121.923 122.820 -0.470 0.000 2.298 222 A HA -0.150 4.197 4.320 0.044 0.000 0.215 222 A C 1.724 179.081 177.584 -0.378 0.000 1.193 222 A CA 2.098 53.892 52.037 -0.405 0.000 0.697 222 A CB -1.318 17.475 19.000 -0.345 0.000 0.774 222 A HN 0.389 nan 8.150 nan 0.000 0.492 223 S N -3.464 111.963 115.700 -0.455 0.000 2.847 223 S HA 0.319 4.815 4.470 0.044 0.000 0.254 223 S C 0.383 174.932 174.600 -0.085 0.000 1.039 223 S CA 0.662 58.758 58.200 -0.173 0.000 1.113 223 S CB -0.307 62.897 63.200 0.007 0.000 1.092 223 S HN 0.824 nan 8.310 nan 0.000 0.620 224 S N 1.035 116.666 115.700 -0.116 0.000 3.706 224 S HA -0.121 4.376 4.470 0.044 0.000 0.363 224 S C -0.119 174.463 174.600 -0.031 0.000 0.999 224 S CA 0.925 59.086 58.200 -0.064 0.000 1.143 224 S CB -2.238 60.937 63.200 -0.041 0.000 0.902 224 S HN 0.775 nan 8.310 nan 0.000 0.476 225 T N 2.221 116.762 114.554 -0.022 0.000 2.786 225 T HA 0.557 4.933 4.350 0.044 0.000 0.283 225 T C -0.280 174.413 174.700 -0.011 0.000 0.992 225 T CA -0.655 61.451 62.100 0.011 0.000 0.954 225 T CB 1.557 70.469 68.868 0.073 0.000 0.934 225 T HN 0.138 nan 8.240 nan 0.000 0.440 226 K N 3.317 123.705 120.400 -0.019 0.000 2.507 226 K HA 0.695 5.042 4.320 0.044 0.000 0.251 226 K C -1.251 175.331 176.600 -0.030 0.000 0.943 226 K CA -0.615 55.653 56.287 -0.032 0.000 0.794 226 K CB 1.779 34.259 32.500 -0.033 0.000 1.188 226 K HN 0.555 nan 8.250 nan 0.000 0.428 227 V N -0.314 119.574 119.914 -0.043 0.000 3.206 227 V HA 0.654 4.801 4.120 0.044 0.000 0.305 227 V C -1.205 174.860 176.094 -0.048 0.000 1.257 227 V CA -1.104 61.172 62.300 -0.041 0.000 1.057 227 V CB 2.322 34.115 31.823 -0.051 0.000 1.075 227 V HN 0.728 nan 8.190 nan 0.000 0.443 228 D N 0.078 120.459 120.400 -0.031 0.000 2.857 228 D HA 0.738 5.404 4.640 0.044 0.000 0.227 228 D C -1.313 174.987 176.300 0.000 0.000 1.192 228 D CA -0.516 53.471 54.000 -0.021 0.000 0.857 228 D CB 2.315 43.114 40.800 -0.001 0.000 1.645 228 D HN 0.537 nan 8.370 nan 0.000 0.482 229 K N 1.094 121.503 120.400 0.016 0.000 2.535 229 K HA 0.286 4.633 4.320 0.044 0.000 0.253 229 K C -0.947 175.722 176.600 0.116 0.000 0.953 229 K CA -0.724 55.597 56.287 0.056 0.000 0.863 229 K CB 1.366 33.892 32.500 0.043 0.000 1.111 229 K HN 0.090 nan 8.250 nan 0.000 0.431 230 K N 4.408 124.880 120.400 0.120 0.000 2.294 230 K HA 0.108 4.455 4.320 0.044 0.000 0.288 230 K C -0.143 176.575 176.600 0.196 0.000 1.072 230 K CA -0.261 56.118 56.287 0.154 0.000 0.960 230 K CB 0.287 32.861 32.500 0.123 0.000 1.043 230 K HN 0.524 nan 8.250 nan 0.000 0.455 231 I N 5.094 125.813 120.570 0.249 0.000 2.624 231 I HA -0.018 4.178 4.170 0.044 0.000 0.307 231 I C 0.609 176.967 176.117 0.403 0.000 1.191 231 I CA 0.498 61.956 61.300 0.263 0.000 1.708 231 I CB -1.127 36.986 38.000 0.187 0.000 1.521 231 I HN 0.340 nan 8.210 nan 0.000 0.805 232 E N 6.630 127.020 120.200 0.316 0.000 2.283 232 E HA 0.353 4.729 4.350 0.044 0.000 0.278 232 E C -2.134 174.679 176.600 0.356 0.000 1.027 232 E CA -1.694 54.887 56.400 0.301 0.000 0.843 232 E CB 0.685 30.483 29.700 0.164 0.000 1.062 232 E HN 0.282 nan 8.360 nan 0.000 0.401 233 P HA 0.174 nan 4.420 nan 0.000 0.274 233 P C 0.233 177.631 177.300 0.162 0.000 1.237 233 P CA -0.266 63.030 63.100 0.327 0.000 0.793 233 P CB 0.909 32.607 31.700 -0.003 0.000 0.977 234 R N -0.483 120.108 120.500 0.153 0.000 2.330 234 R HA 0.068 4.434 4.340 0.044 0.000 0.028 234 R C 0.344 176.700 176.300 0.093 0.000 0.824 234 R CA 1.193 57.349 56.100 0.094 0.000 3.402 234 R CB -1.103 29.245 30.300 0.080 0.000 0.754 234 R HN 0.670 nan 8.270 nan 0.000 0.570 235 G N 0.000 108.858 108.800 0.097 0.000 5.446 235 G HA2 0.000 3.986 3.960 0.044 0.000 0.244 235 G HA3 0.000 3.986 3.960 0.044 0.000 0.244 235 G CA 0.000 45.145 45.100 0.075 0.000 0.502 235 G HN 0.000 nan 8.290 nan 0.000 0.925