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 1rtf_1_B DATA FIRST_RESID 16 DATA SEQUENCE IKGGLFADIA SHPWQAAIFA KGERFLcGGI LISScWILSA AHcFPPHHLT DATA SEQUENCE VILGRTYRVV PGEEEQKFEV EKYIVHKEFD DDTYDNDIAL LQLKRcAQES DATA SEQUENCE SVVRTVCLPP ADLQLPDWTE cELSGYGKHE ALSPFYSERL KEAHVRLYPS DATA SEQUENCE SRcQHLLNRT VTDNMLcAGD NLHDAcQGDS GGPLVcLNDG RMTLVGIISW DATA SEQUENCE GLXGcQKDVP GVYTKVTNYL DWIRDNMRP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.069 176.117 -0.080 0.000 1.063 16 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 16 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 17 K N 5.737 126.100 120.400 -0.061 0.000 2.183 17 K HA 0.394 nan 4.320 nan 0.000 0.274 17 K C -0.375 176.129 176.600 -0.161 0.000 1.009 17 K CA -2.135 54.112 56.287 -0.066 0.000 0.888 17 K CB 1.714 34.214 32.500 0.001 0.000 1.078 17 K HN 0.551 8.779 8.250 -0.036 0.000 0.459 18 G N 3.064 111.728 108.800 -0.226 0.000 2.562 18 G HA2 -0.464 nan 3.960 nan 0.000 0.250 18 G HA3 -0.464 nan 3.960 nan 0.000 0.250 18 G C -1.002 173.536 174.900 -0.605 0.000 1.269 18 G CA -0.604 44.273 45.100 -0.372 0.000 0.919 18 G HN 0.339 8.516 8.290 -0.189 0.000 0.574 19 G N -0.023 108.092 108.800 -1.142 0.000 2.598 19 G HA2 -0.366 nan 3.960 nan 0.000 0.244 19 G HA3 -0.366 nan 3.960 nan 0.000 0.244 19 G C -1.180 173.493 174.900 -0.379 0.000 1.302 19 G CA 0.274 44.949 45.100 -0.708 0.000 0.903 19 G HN -0.677 6.383 8.290 -2.051 0.000 0.575 20 L N -2.866 118.198 121.223 -0.264 0.000 2.479 20 L HA 0.341 nan 4.340 nan 0.000 0.255 20 L C -0.814 175.910 176.870 -0.243 0.000 1.026 20 L CA -1.384 53.322 54.840 -0.223 0.000 0.842 20 L CB 3.827 45.872 42.059 -0.024 0.000 1.444 20 L HN 0.221 8.318 8.230 -0.222 0.000 0.409 21 F N 0.599 120.499 119.950 -0.084 0.000 2.471 21 F HA 0.241 nan 4.527 nan 0.000 0.353 21 F C -0.309 175.451 175.800 -0.067 0.000 1.113 21 F CA 0.740 58.682 58.000 -0.096 0.000 1.262 21 F CB 0.533 39.486 39.000 -0.078 0.000 1.146 21 F HN -0.048 8.231 8.300 -0.036 0.000 0.578 22 A N 2.869 125.762 122.820 0.120 0.000 2.437 22 A HA 0.404 nan 4.320 nan 0.000 0.292 22 A C -2.495 175.103 177.584 0.023 0.000 1.173 22 A CA -1.876 50.206 52.037 0.075 0.000 0.785 22 A CB 3.643 22.701 19.000 0.096 0.000 1.351 22 A HN 0.705 8.830 8.150 0.119 0.096 0.431 23 D N -2.300 118.117 120.400 0.029 0.000 2.185 23 D HA 0.335 nan 4.640 nan 0.000 0.247 23 D C 0.861 177.158 176.300 -0.006 0.000 1.027 23 D CA -0.336 53.662 54.000 -0.003 0.000 0.861 23 D CB 2.928 43.726 40.800 -0.003 0.000 1.202 23 D HN 0.127 8.528 8.370 0.051 0.000 0.453 24 I N 4.439 125.002 120.570 -0.012 0.000 2.530 24 I HA -0.392 nan 4.170 nan 0.000 0.257 24 I C 0.378 176.432 176.117 -0.105 0.000 1.179 24 I CA 1.819 63.103 61.300 -0.027 0.000 1.440 24 I CB 0.307 38.322 38.000 0.025 0.000 1.087 24 I HN 0.128 8.337 8.210 -0.002 0.000 0.440 25 A N -1.368 121.394 122.820 -0.096 0.000 2.121 25 A HA -0.186 nan 4.320 nan 0.000 0.218 25 A C 0.713 178.160 177.584 -0.229 0.000 1.154 25 A CA 2.301 54.259 52.037 -0.132 0.000 0.679 25 A CB -0.987 17.970 19.000 -0.071 0.000 0.795 25 A HN 0.276 8.352 8.150 -0.054 0.042 0.458 26 S N -3.827 111.703 115.700 -0.282 0.000 2.528 26 S HA -0.031 nan 4.470 nan 0.000 0.219 26 S C -0.018 173.965 174.600 -1.028 0.000 0.985 26 S CA 1.244 59.148 58.200 -0.493 0.000 0.914 26 S CB 1.084 64.044 63.200 -0.400 0.000 0.776 26 S HN -0.491 7.559 8.310 -0.188 0.147 0.526 27 H N -0.521 118.234 119.070 -0.526 0.000 2.695 27 H HA 0.434 nan 4.556 nan 0.000 0.222 27 H C -1.933 172.736 175.328 -1.098 0.000 1.412 27 H CA -1.454 53.989 56.048 -1.008 0.000 1.347 27 H CB 0.539 30.004 29.762 -0.495 0.000 1.858 27 H HN -0.410 7.417 8.280 -0.457 0.179 0.519 28 P HA -0.053 nan 4.420 nan 0.000 0.239 28 P C 0.160 177.302 177.300 -0.263 0.000 1.184 28 P CA 1.534 64.356 63.100 -0.465 0.000 0.760 28 P CB -0.224 31.310 31.700 -0.276 0.000 0.884 29 W N -4.715 116.647 121.300 0.104 0.000 3.211 29 W HA 0.250 nan 4.660 nan 0.000 0.292 29 W C -1.225 175.362 176.519 0.113 0.000 1.268 29 W CA -2.740 54.663 57.345 0.098 0.000 1.702 29 W CB -1.349 28.160 29.460 0.082 0.000 1.092 29 W HN -0.488 6.577 8.180 -1.719 0.083 0.643 30 Q N 2.659 122.473 119.800 0.023 0.000 2.289 30 Q HA -0.049 nan 4.340 nan 0.000 0.273 30 Q C -1.879 174.240 176.000 0.198 0.000 1.029 30 Q CA 0.001 55.888 55.803 0.140 0.000 0.896 30 Q CB 0.110 28.862 28.738 0.023 0.000 1.182 30 Q HN -0.553 7.483 8.270 -0.306 0.051 0.385 31 A N 5.311 128.269 122.820 0.231 0.000 2.340 31 A HA 0.833 nan 4.320 nan 0.000 0.331 31 A C -2.248 175.488 177.584 0.253 0.000 1.140 31 A CA -2.358 49.814 52.037 0.225 0.000 0.801 31 A CB 3.026 22.126 19.000 0.166 0.000 1.234 31 A HN 0.136 8.328 8.150 0.224 0.092 0.469 32 A N 1.401 124.353 122.820 0.220 0.000 2.303 32 A HA 0.869 nan 4.320 nan 0.000 0.320 32 A C -2.027 175.487 177.584 -0.116 0.000 1.192 32 A CA -1.964 50.118 52.037 0.077 0.000 0.821 32 A CB 1.696 20.709 19.000 0.021 0.000 1.188 32 A HN 0.803 9.097 8.150 0.241 0.000 0.492 33 I N 3.015 123.295 120.570 -0.484 0.000 2.354 33 I HA 0.662 nan 4.170 nan 0.000 0.292 33 I C -1.668 174.005 176.117 -0.739 0.000 0.989 33 I CA -0.978 60.083 61.300 -0.399 0.000 1.188 33 I CB 1.509 39.326 38.000 -0.305 0.000 1.342 33 I HN 0.461 8.269 8.210 -0.670 0.000 0.457 34 F N 6.735 126.605 119.950 -0.134 0.000 2.492 34 F HA 0.772 nan 4.527 nan 0.000 0.327 34 F C -1.621 174.143 175.800 -0.060 0.000 1.079 34 F CA -2.243 55.700 58.000 -0.095 0.000 0.967 34 F CB 3.253 42.247 39.000 -0.009 0.000 1.169 34 F HN 0.708 9.155 8.300 0.245 0.000 0.472 35 A N 0.659 123.547 122.820 0.112 0.000 2.355 35 A HA 0.675 nan 4.320 nan 0.000 0.317 35 A C -1.607 176.016 177.584 0.065 0.000 1.094 35 A CA -1.758 50.319 52.037 0.067 0.000 0.764 35 A CB 2.492 21.491 19.000 -0.001 0.000 1.230 35 A HN 1.017 9.128 8.150 0.112 0.106 0.448 36 K N 2.714 123.122 120.400 0.013 0.000 2.382 36 K HA -0.115 nan 4.320 nan 0.000 0.275 36 K C 1.220 177.763 176.600 -0.096 0.000 1.009 36 K CA -1.051 55.201 56.287 -0.059 0.000 0.970 36 K CB -0.244 32.157 32.500 -0.166 0.000 0.934 36 K HN 0.161 8.433 8.250 0.036 0.000 0.479 37 G N 3.415 112.216 108.800 0.002 0.000 2.622 37 G HA2 -0.319 nan 3.960 nan 0.000 0.173 37 G HA3 -0.319 nan 3.960 nan 0.000 0.173 37 G C -0.834 174.080 174.900 0.024 0.000 0.190 37 G CA 0.137 45.245 45.100 0.014 0.000 1.082 37 G HN 0.062 8.339 8.290 -0.021 0.000 0.505 38 E N 3.789 124.021 120.200 0.054 0.000 2.359 38 E HA 0.503 nan 4.350 nan 0.000 0.266 38 E C -1.587 175.120 176.600 0.177 0.000 0.920 38 E CA -1.135 55.328 56.400 0.106 0.000 0.788 38 E CB 3.057 32.805 29.700 0.080 0.000 1.279 38 E HN -0.143 8.253 8.360 0.059 0.000 0.438 39 R N 0.652 121.296 120.500 0.240 0.000 2.604 39 R HA 0.313 nan 4.340 nan 0.000 0.281 39 R C -1.939 174.518 176.300 0.262 0.000 1.020 39 R CA -0.863 55.383 56.100 0.243 0.000 0.899 39 R CB 3.434 33.813 30.300 0.132 0.000 1.205 39 R HN 0.472 8.889 8.270 0.245 0.000 0.450 40 F N 5.370 125.394 119.950 0.124 0.000 2.504 40 F HA 0.134 nan 4.527 nan 0.000 0.369 40 F C -1.794 173.883 175.800 -0.205 0.000 1.082 40 F CA 0.831 58.687 58.000 -0.240 0.000 1.216 40 F CB 0.746 39.615 39.000 -0.219 0.000 1.108 40 F HN 0.509 9.092 8.300 0.471 0.000 0.554 41 L N 7.093 127.716 121.223 -1.000 0.000 2.296 41 L HA 0.320 nan 4.340 nan 0.000 0.193 41 L C -1.065 175.247 176.870 -0.929 0.000 1.123 41 L CA 0.526 54.929 54.840 -0.727 0.000 0.805 41 L CB 1.868 43.592 42.059 -0.559 0.000 1.004 41 L HN 0.452 7.881 8.230 -1.334 0.000 0.478 42 c N -5.262 112.632 118.600 -1.177 0.000 3.293 42 c HA 0.341 nan 4.570 nan 0.000 0.362 42 c C -1.615 172.115 174.090 -0.601 0.000 1.539 42 c CA -0.987 54.882 56.329 -0.767 0.000 1.201 42 c CB 4.116 46.291 42.510 -0.558 0.000 1.770 42 c HN -0.756 6.703 8.230 -1.286 0.000 0.440 43 G N -1.229 107.463 108.800 -0.179 0.000 2.531 43 G HA2 0.734 nan 3.960 nan 0.000 0.313 43 G HA3 0.734 nan 3.960 nan 0.000 0.313 43 G C -2.377 172.521 174.900 -0.004 0.000 1.238 43 G CA -1.290 43.829 45.100 0.031 0.000 0.994 43 G HN 0.615 8.816 8.290 -0.150 0.000 0.493 44 G N -3.353 105.499 108.800 0.086 0.000 2.687 44 G HA2 0.953 nan 3.960 nan 0.000 0.291 44 G HA3 0.953 nan 3.960 nan 0.000 0.291 44 G C -2.315 172.679 174.900 0.156 0.000 1.420 44 G CA -0.398 44.760 45.100 0.097 0.000 0.796 44 G HN -0.406 7.972 8.290 0.146 0.000 0.485 45 I N -1.400 119.268 120.570 0.163 0.000 2.512 45 I HA 0.341 nan 4.170 nan 0.000 0.287 45 I C -1.815 174.419 176.117 0.195 0.000 1.069 45 I CA -0.909 60.518 61.300 0.212 0.000 1.056 45 I CB 4.137 42.238 38.000 0.168 0.000 1.229 45 I HN 0.453 8.747 8.210 0.140 0.000 0.429 46 L N 7.478 128.843 121.223 0.237 0.000 2.315 46 L HA 0.280 nan 4.340 nan 0.000 0.283 46 L C -1.126 175.851 176.870 0.177 0.000 1.089 46 L CA 0.409 55.362 54.840 0.189 0.000 0.833 46 L CB 0.490 42.660 42.059 0.186 0.000 1.170 46 L HN 0.645 8.949 8.230 0.315 0.115 0.442 47 I N 1.141 121.799 120.570 0.145 0.000 3.790 47 I HA 0.286 nan 4.170 nan 0.000 0.305 47 I C -0.546 175.635 176.117 0.106 0.000 1.253 47 I CA 0.180 61.545 61.300 0.110 0.000 1.355 47 I CB 0.857 38.913 38.000 0.095 0.000 1.137 47 I HN -0.196 8.109 8.210 0.157 0.000 0.435 48 S N -0.300 115.484 115.700 0.140 0.000 2.705 48 S HA 0.276 nan 4.470 nan 0.000 0.280 48 S C 0.915 175.579 174.600 0.106 0.000 1.174 48 S CA -1.249 57.032 58.200 0.135 0.000 0.823 48 S CB 2.422 65.731 63.200 0.183 0.000 1.162 48 S HN -0.635 7.773 8.310 0.163 0.000 0.487 49 S N 1.676 117.423 115.700 0.080 0.000 2.370 49 S HA -0.206 nan 4.470 nan 0.000 0.226 49 S C 0.308 174.848 174.600 -0.101 0.000 1.033 49 S CA 2.874 61.080 58.200 0.009 0.000 1.011 49 S CB 0.104 63.318 63.200 0.023 0.000 0.852 49 S HN 0.617 8.984 8.310 0.095 0.000 0.457 50 c N -0.628 117.929 118.600 -0.072 0.000 3.104 50 c HA 0.392 nan 4.570 nan 0.000 0.284 50 c C -1.510 172.294 174.090 -0.477 0.000 1.326 50 c CA -2.033 54.107 56.329 -0.316 0.000 1.725 50 c CB -0.660 41.639 42.510 -0.352 0.000 2.156 50 c HN 0.239 8.509 8.230 0.082 0.010 0.638 51 W N -0.834 120.411 121.300 -0.092 0.000 2.819 51 W HA 0.559 nan 4.660 nan 0.000 0.337 51 W C -2.271 174.227 176.519 -0.034 0.000 1.077 51 W CA -1.255 56.053 57.345 -0.060 0.000 1.226 51 W CB 3.137 32.570 29.460 -0.045 0.000 1.419 51 W HN -0.646 7.513 8.180 0.152 0.112 0.502 52 I N -3.217 117.490 120.570 0.228 0.000 2.647 52 I HA 0.837 nan 4.170 nan 0.000 0.295 52 I C -2.487 173.744 176.117 0.191 0.000 1.078 52 I CA -1.703 59.696 61.300 0.165 0.000 1.048 52 I CB 4.048 42.103 38.000 0.092 0.000 1.239 52 I HN 0.636 8.992 8.210 0.243 0.000 0.421 53 L N 3.859 125.183 121.223 0.168 0.000 2.360 53 L HA 0.647 nan 4.340 nan 0.000 0.271 53 L C -1.275 175.673 176.870 0.129 0.000 1.057 53 L CA -0.897 54.040 54.840 0.162 0.000 0.803 53 L CB 1.690 43.834 42.059 0.142 0.000 1.207 53 L HN 0.600 8.825 8.230 0.157 0.099 0.445 54 S N 0.320 116.092 115.700 0.121 0.000 2.757 54 S HA 0.349 nan 4.470 nan 0.000 0.285 54 S C -2.426 172.190 174.600 0.027 0.000 1.196 54 S CA -1.248 57.001 58.200 0.082 0.000 0.856 54 S CB 2.745 66.033 63.200 0.146 0.000 1.212 54 S HN 0.310 8.704 8.310 0.141 0.000 0.516 55 A N -0.188 122.581 122.820 -0.084 0.000 2.301 55 A HA 0.360 nan 4.320 nan 0.000 0.312 55 A C 0.432 177.844 177.584 -0.287 0.000 1.182 55 A CA -1.528 50.380 52.037 -0.215 0.000 0.826 55 A CB 1.009 19.809 19.000 -0.334 0.000 1.134 55 A HN 0.403 8.471 8.150 -0.137 0.000 0.501 56 A N 5.032 127.623 122.820 -0.381 0.000 1.972 56 A HA -0.219 nan 4.320 nan 0.000 0.219 56 A C 1.811 178.896 177.584 -0.832 0.000 1.169 56 A CA 3.059 54.767 52.037 -0.548 0.000 0.635 56 A CB -0.596 17.871 19.000 -0.889 0.000 0.810 56 A HN 0.636 8.570 8.150 -0.362 -0.001 0.446 57 H N -4.132 114.331 119.070 -1.011 0.000 2.521 57 H HA -0.130 nan 4.556 nan 0.000 0.286 57 H C 1.927 176.987 175.328 -0.446 0.000 1.034 57 H CA 2.616 58.234 56.048 -0.718 0.000 1.278 57 H CB -0.908 28.390 29.762 -0.773 0.000 1.386 57 H HN 0.150 8.266 8.280 -0.758 -0.291 0.567 58 c N -0.538 117.489 118.600 -0.955 0.000 2.456 58 c HA -0.194 nan 4.570 nan 0.000 0.279 58 c C -0.426 172.998 174.090 -1.110 0.000 1.427 58 c CA 2.352 58.033 56.329 -1.080 0.000 1.778 58 c CB -1.362 40.314 42.510 -1.389 0.000 1.842 58 c HN -0.499 6.970 8.230 -1.011 0.155 0.531 59 F N -1.496 118.283 119.950 -0.284 0.000 2.497 59 F HA 0.298 nan 4.527 nan 0.000 0.331 59 F C -1.768 174.010 175.800 -0.035 0.000 1.060 59 F CA -2.734 55.157 58.000 -0.181 0.000 0.989 59 F CB 0.044 38.914 39.000 -0.218 0.000 1.245 59 F HN -0.761 7.094 8.300 -0.488 0.152 0.486 60 P HA 0.431 nan 4.420 nan 0.000 0.281 60 P C -1.377 175.754 177.300 -0.282 0.000 1.249 60 P CA -2.064 60.839 63.100 -0.327 0.000 0.810 60 P CB -0.673 30.559 31.700 -0.779 0.000 1.008 61 P HA -0.269 nan 4.420 nan 0.000 0.216 61 P C 0.306 177.605 177.300 -0.001 0.000 1.154 61 P CA 2.374 65.503 63.100 0.048 0.000 0.865 61 P CB -0.108 31.610 31.700 0.030 0.000 0.789 62 H N -5.670 113.393 119.070 -0.012 0.000 2.561 62 H HA -0.133 nan 4.556 nan 0.000 0.278 62 H C 0.781 176.185 175.328 0.126 0.000 1.014 62 H CA 1.561 57.615 56.048 0.010 0.000 1.211 62 H CB -1.780 27.955 29.762 -0.045 0.000 1.365 62 H HN 0.309 8.450 8.280 -0.212 0.012 0.594 63 H N -0.718 118.277 119.070 -0.125 0.000 2.575 63 H HA 0.156 nan 4.556 nan 0.000 0.267 63 H C -1.008 174.339 175.328 0.032 0.000 0.966 63 H CA -0.269 55.764 56.048 -0.025 0.000 1.165 63 H CB 1.150 30.860 29.762 -0.087 0.000 1.433 63 H HN 0.142 8.072 8.280 -0.255 0.198 0.544 64 L N -1.345 119.974 121.223 0.160 0.000 2.334 64 L HA 0.370 nan 4.340 nan 0.000 0.275 64 L C -1.349 175.604 176.870 0.137 0.000 1.036 64 L CA -0.707 54.210 54.840 0.128 0.000 0.807 64 L CB 1.801 43.910 42.059 0.084 0.000 1.231 64 L HN -0.372 7.768 8.230 0.127 0.166 0.438 65 T N 3.565 118.219 114.554 0.166 0.000 2.886 65 T HA 0.522 nan 4.350 nan 0.000 0.292 65 T C -1.767 173.078 174.700 0.242 0.000 1.012 65 T CA -0.425 61.787 62.100 0.186 0.000 0.982 65 T CB 2.296 71.259 68.868 0.159 0.000 1.018 65 T HN 0.306 8.654 8.240 0.181 0.000 0.451 66 V N 5.737 125.791 119.914 0.233 0.000 2.448 66 V HA 0.852 nan 4.120 nan 0.000 0.295 66 V C -1.648 174.630 176.094 0.306 0.000 1.025 66 V CA -1.102 61.346 62.300 0.247 0.000 0.859 66 V CB 1.764 33.696 31.823 0.180 0.000 0.988 66 V HN 0.906 9.126 8.190 0.229 0.107 0.431 67 I N 6.184 126.947 120.570 0.322 0.000 2.441 67 I HA 0.746 nan 4.170 nan 0.000 0.295 67 I C -1.496 174.782 176.117 0.268 0.000 0.994 67 I CA -1.232 60.235 61.300 0.278 0.000 1.144 67 I CB 2.531 40.692 38.000 0.268 0.000 1.314 67 I HN 0.789 9.206 8.210 0.345 0.000 0.445 68 L N 3.996 125.367 121.223 0.247 0.000 2.381 68 L HA 0.546 nan 4.340 nan 0.000 0.268 68 L C 0.014 176.985 176.870 0.169 0.000 0.997 68 L CA -1.001 53.971 54.840 0.220 0.000 0.818 68 L CB 2.618 44.829 42.059 0.255 0.000 1.310 68 L HN 0.545 8.915 8.230 0.234 0.000 0.416 69 G N -0.291 108.594 108.800 0.142 0.000 2.149 69 G HA2 -0.444 nan 3.960 nan 0.000 0.235 69 G HA3 -0.444 nan 3.960 nan 0.000 0.235 69 G C -1.537 173.435 174.900 0.119 0.000 1.018 69 G CA 0.285 45.449 45.100 0.106 0.000 0.728 69 G HN 0.536 8.912 8.290 0.142 0.000 0.508 70 R N -1.159 119.443 120.500 0.170 0.000 2.343 70 R HA 0.289 nan 4.340 nan 0.000 0.320 70 R C -0.219 176.230 176.300 0.249 0.000 0.956 70 R CA -1.717 54.498 56.100 0.191 0.000 0.836 70 R CB 1.513 31.922 30.300 0.182 0.000 1.151 70 R HN -0.206 8.188 8.270 0.206 0.000 0.450 71 T N 8.048 122.714 114.554 0.186 0.000 2.851 71 T HA 0.053 nan 4.350 nan 0.000 0.262 71 T C -0.120 174.586 174.700 0.009 0.000 1.043 71 T CA 3.221 65.366 62.100 0.074 0.000 1.140 71 T CB 0.268 69.127 68.868 -0.015 0.000 0.872 71 T HN 0.596 8.948 8.240 0.187 0.000 0.446 72 Y N -0.576 119.821 120.300 0.162 0.000 2.310 72 Y HA 0.139 nan 4.550 nan 0.000 0.326 72 Y C -0.393 175.579 175.900 0.121 0.000 1.151 72 Y CA -0.239 57.942 58.100 0.135 0.000 1.195 72 Y CB 0.836 39.325 38.460 0.050 0.000 1.210 72 Y HN -0.559 7.946 8.280 0.376 0.000 0.483 73 R N 2.902 123.524 120.500 0.203 0.000 2.083 73 R HA -0.307 nan 4.340 nan 0.000 0.237 73 R C 1.137 177.496 176.300 0.098 0.000 1.137 73 R CA 3.566 59.639 56.100 -0.046 0.000 0.951 73 R CB 0.377 30.591 30.300 -0.143 0.000 0.851 73 R HN 0.589 8.882 8.270 0.249 0.127 0.434 74 V N -8.503 111.488 119.914 0.129 0.000 3.380 74 V HA 0.226 nan 4.120 nan 0.000 0.307 74 V C -0.712 175.402 176.094 0.035 0.000 1.434 74 V CA -0.515 61.833 62.300 0.079 0.000 1.075 74 V CB -0.063 31.808 31.823 0.080 0.000 0.954 74 V HN -0.193 8.092 8.190 0.158 0.000 0.444 75 V N 2.042 122.001 119.914 0.075 0.000 2.347 75 V HA 0.406 nan 4.120 nan 0.000 0.280 75 V C -2.198 173.923 176.094 0.044 0.000 1.021 75 V CA -3.137 59.168 62.300 0.008 0.000 0.847 75 V CB 0.546 32.306 31.823 -0.105 0.000 0.990 75 V HN -0.288 8.002 8.190 0.166 0.000 0.444 76 P HA -0.081 nan 4.420 nan 0.000 0.264 76 P C -1.163 176.156 177.300 0.032 0.000 1.193 76 P CA 0.234 63.337 63.100 0.005 0.000 0.763 76 P CB 0.261 31.944 31.700 -0.028 0.000 0.810 77 G N 4.190 113.023 108.800 0.056 0.000 2.476 77 G HA2 0.066 nan 3.960 nan 0.000 0.286 77 G HA3 0.066 nan 3.960 nan 0.000 0.286 77 G C 0.707 175.627 174.900 0.034 0.000 1.177 77 G CA -1.125 44.015 45.100 0.067 0.000 0.870 77 G HN -0.052 8.578 8.290 0.057 -0.306 0.528 78 E N 1.326 121.545 120.200 0.031 0.000 2.204 78 E HA -0.187 nan 4.350 nan 0.000 0.194 78 E C 0.907 177.516 176.600 0.014 0.000 0.989 78 E CA 2.571 58.980 56.400 0.015 0.000 0.824 78 E CB 0.215 29.923 29.700 0.014 0.000 0.756 78 E HN 0.498 8.883 8.360 0.041 0.000 0.477 79 E N -2.445 117.770 120.200 0.025 0.000 2.685 79 E HA 0.233 nan 4.350 nan 0.000 0.208 79 E C -1.610 175.011 176.600 0.035 0.000 0.996 79 E CA -1.153 55.262 56.400 0.026 0.000 1.054 79 E CB 0.030 29.747 29.700 0.029 0.000 1.075 79 E HN 0.107 8.468 8.360 0.035 0.020 0.460 80 E N -1.195 119.024 120.200 0.032 0.000 2.371 80 E HA -0.051 nan 4.350 nan 0.000 0.257 80 E C -0.234 176.375 176.600 0.015 0.000 1.134 80 E CA -0.612 55.815 56.400 0.044 0.000 0.919 80 E CB 0.684 30.411 29.700 0.044 0.000 1.025 80 E HN -0.795 7.518 8.360 0.023 0.061 0.438 81 Q N 0.820 120.643 119.800 0.038 0.000 2.290 81 Q HA 0.276 nan 4.340 nan 0.000 0.269 81 Q C -1.176 174.750 176.000 -0.124 0.000 1.016 81 Q CA -1.089 54.672 55.803 -0.070 0.000 0.754 81 Q CB 3.061 31.866 28.738 0.111 0.000 1.247 81 Q HN 0.485 8.708 8.270 0.098 0.106 0.451 82 K N 3.790 124.004 120.400 -0.310 0.000 2.110 82 K HA 0.550 nan 4.320 nan 0.000 0.263 82 K C -0.350 175.968 176.600 -0.471 0.000 0.975 82 K CA -0.504 55.664 56.287 -0.199 0.000 0.895 82 K CB 1.470 33.882 32.500 -0.147 0.000 1.060 82 K HN 0.275 8.314 8.250 -0.352 0.000 0.448 83 F N 1.103 121.069 119.950 0.027 0.000 2.613 83 F HA 0.221 nan 4.527 nan 0.000 0.310 83 F C -1.560 174.252 175.800 0.019 0.000 1.085 83 F CA -1.190 56.818 58.000 0.013 0.000 0.945 83 F CB 4.019 43.021 39.000 0.003 0.000 1.298 83 F HN 0.724 9.152 8.300 0.214 0.000 0.455 84 E N 0.025 120.351 120.200 0.210 0.000 2.283 84 E HA 0.547 nan 4.350 nan 0.000 0.267 84 E C -1.396 175.269 176.600 0.109 0.000 1.045 84 E CA -0.692 55.788 56.400 0.132 0.000 0.884 84 E CB 2.242 31.999 29.700 0.094 0.000 1.106 84 E HN 0.371 8.869 8.360 0.229 0.000 0.408 85 V N 1.384 121.345 119.914 0.077 0.000 2.383 85 V HA 0.089 nan 4.120 nan 0.000 0.275 85 V C -0.666 175.431 176.094 0.006 0.000 1.036 85 V CA -0.812 61.505 62.300 0.027 0.000 0.889 85 V CB -0.894 30.959 31.823 0.050 0.000 0.985 85 V HN 0.127 8.373 8.190 0.094 0.000 0.459 86 E N 8.803 128.965 120.200 -0.064 0.000 2.028 86 E HA -0.174 nan 4.350 nan 0.000 0.191 86 E C -0.612 175.948 176.600 -0.067 0.000 0.988 86 E CA 2.612 58.966 56.400 -0.077 0.000 0.799 86 E CB 1.345 30.951 29.700 -0.156 0.000 0.755 86 E HN 0.774 8.961 8.360 -0.116 0.104 0.447 87 K N -8.246 112.100 120.400 -0.090 0.000 2.658 87 K HA 0.143 nan 4.320 nan 0.000 0.293 87 K C -2.937 173.643 176.600 -0.034 0.000 1.026 87 K CA -0.763 55.468 56.287 -0.093 0.000 0.871 87 K CB 1.754 34.186 32.500 -0.113 0.000 1.524 87 K HN -0.765 7.406 8.250 -0.131 0.000 0.400 88 Y N -4.395 115.812 120.300 -0.154 0.000 2.534 88 Y HA 0.921 nan 4.550 nan 0.000 0.345 88 Y C -1.891 173.928 175.900 -0.136 0.000 1.031 88 Y CA -1.810 56.172 58.100 -0.196 0.000 1.022 88 Y CB 2.984 41.190 38.460 -0.424 0.000 1.292 88 Y HN 0.048 8.073 8.280 -0.424 0.000 0.459 89 I N 3.527 124.161 120.570 0.106 0.000 2.410 89 I HA 0.272 nan 4.170 nan 0.000 0.286 89 I C -1.369 174.889 176.117 0.234 0.000 1.009 89 I CA -0.843 60.509 61.300 0.087 0.000 1.111 89 I CB 1.943 39.949 38.000 0.011 0.000 1.262 89 I HN 0.921 9.117 8.210 0.165 0.112 0.443 90 V N 6.505 126.556 119.914 0.228 0.000 2.532 90 V HA 0.235 nan 4.120 nan 0.000 0.295 90 V C -0.206 176.101 176.094 0.356 0.000 1.041 90 V CA -1.896 60.560 62.300 0.260 0.000 0.926 90 V CB 0.607 32.552 31.823 0.203 0.000 0.992 90 V HN 0.273 8.551 8.190 0.147 0.000 0.457 91 H N 6.951 126.157 119.070 0.227 0.000 3.070 91 H HA -0.073 nan 4.556 nan 0.000 0.313 91 H C 1.448 176.902 175.328 0.211 0.000 0.997 91 H CA 1.065 57.212 56.048 0.165 0.000 1.438 91 H CB 1.634 31.205 29.762 -0.319 0.000 1.455 91 H HN 0.137 8.558 8.280 0.234 0.000 0.575 92 K N 6.242 126.720 120.400 0.131 0.000 2.160 92 K HA -0.290 nan 4.320 nan 0.000 0.206 92 K C 0.594 177.368 176.600 0.290 0.000 1.047 92 K CA 2.495 58.895 56.287 0.189 0.000 0.930 92 K CB 0.014 32.574 32.500 0.100 0.000 0.720 92 K HN 0.454 8.645 8.250 -0.098 0.000 0.450 93 E N -2.379 118.127 120.200 0.509 0.000 2.423 93 E HA 0.017 nan 4.350 nan 0.000 0.198 93 E C -1.170 175.562 176.600 0.220 0.000 1.038 93 E CA -1.101 55.489 56.400 0.316 0.000 1.011 93 E CB -0.169 29.692 29.700 0.270 0.000 1.118 93 E HN -0.569 8.369 8.360 1.006 0.026 0.451 94 F N 2.070 122.097 119.950 0.128 0.000 2.495 94 F HA -0.176 nan 4.527 nan 0.000 0.365 94 F C -1.083 174.740 175.800 0.038 0.000 1.090 94 F CA 0.695 58.709 58.000 0.023 0.000 1.235 94 F CB 0.836 39.853 39.000 0.029 0.000 1.119 94 F HN -0.710 7.787 8.300 0.455 0.076 0.562 95 D N 8.133 128.080 120.400 -0.755 0.000 2.329 95 D HA 0.126 nan 4.640 nan 0.000 0.232 95 D C -0.265 175.432 176.300 -1.006 0.000 1.088 95 D CA -1.026 52.597 54.000 -0.629 0.000 0.835 95 D CB 1.967 42.587 40.800 -0.299 0.000 1.078 95 D HN 0.067 8.093 8.370 -0.572 0.000 0.495 96 D N 6.038 125.998 120.400 -0.733 0.000 2.263 96 D HA -0.215 nan 4.640 nan 0.000 0.208 96 D C 0.657 176.892 176.300 -0.109 0.000 0.971 96 D CA 2.958 56.730 54.000 -0.379 0.000 0.867 96 D CB -0.013 40.745 40.800 -0.070 0.000 0.929 96 D HN 0.612 8.687 8.370 -0.493 0.000 0.492 97 D N -3.640 116.649 120.400 -0.185 0.000 2.201 97 D HA 0.091 nan 4.640 nan 0.000 0.209 97 D C 1.070 177.198 176.300 -0.287 0.000 0.961 97 D CA 2.144 56.028 54.000 -0.193 0.000 0.861 97 D CB 1.015 41.719 40.800 -0.159 0.000 0.997 97 D HN 0.128 8.592 8.370 -0.227 -0.229 0.486 98 T N -6.881 107.526 114.554 -0.245 0.000 3.014 98 T HA 0.127 nan 4.350 nan 0.000 0.250 98 T C 0.628 175.197 174.700 -0.217 0.000 1.060 98 T CA 0.047 61.978 62.100 -0.282 0.000 1.040 98 T CB 1.374 70.143 68.868 -0.164 0.000 0.971 98 T HN -0.482 7.883 8.240 -0.218 -0.256 0.497 99 Y N -2.187 117.914 120.300 -0.333 0.000 4.786 99 Y HA -0.471 nan 4.550 nan 0.000 0.243 99 Y C -1.802 174.143 175.900 0.075 0.000 1.027 99 Y CA -0.281 57.760 58.100 -0.098 0.000 2.052 99 Y CB -2.900 35.481 38.460 -0.132 0.000 1.578 99 Y HN 0.341 8.594 8.280 -0.045 0.000 0.655 100 D N -0.297 120.160 120.400 0.095 0.000 2.414 100 D HA -0.140 nan 4.640 nan 0.000 0.242 100 D C 0.141 176.493 176.300 0.088 0.000 1.129 100 D CA 1.221 55.279 54.000 0.097 0.000 0.885 100 D CB 0.820 41.637 40.800 0.028 0.000 1.198 100 D HN -0.915 7.391 8.370 -0.018 0.053 0.437 101 N N 1.200 119.922 118.700 0.037 0.000 2.780 101 N HA -0.502 nan 4.740 nan 0.000 0.248 101 N C -1.393 174.029 175.510 -0.147 0.000 1.102 101 N CA 1.528 54.450 53.050 -0.213 0.000 0.697 101 N CB -0.878 37.381 38.487 -0.380 0.000 1.028 101 N HN 0.482 8.917 8.380 0.092 0.000 0.554 102 D N -0.379 120.002 120.400 -0.032 0.000 2.551 102 D HA 0.081 nan 4.640 nan 0.000 0.223 102 D C -2.005 174.123 176.300 -0.288 0.000 1.144 102 D CA -0.275 53.675 54.000 -0.084 0.000 1.025 102 D CB -0.364 40.494 40.800 0.096 0.000 1.085 102 D HN -0.189 8.188 8.370 0.012 0.000 0.506 103 I N 1.960 122.290 120.570 -0.400 0.000 2.752 103 I HA 0.683 nan 4.170 nan 0.000 0.295 103 I C -3.336 172.681 176.117 -0.166 0.000 1.219 103 I CA -1.293 59.778 61.300 -0.382 0.000 1.030 103 I CB 4.231 41.764 38.000 -0.779 0.000 1.259 103 I HN -0.499 7.449 8.210 -0.380 0.034 0.423 104 A N 5.768 128.640 122.820 0.087 0.000 2.566 104 A HA 1.002 nan 4.320 nan 0.000 0.292 104 A C -2.829 174.953 177.584 0.330 0.000 1.112 104 A CA -1.682 50.523 52.037 0.280 0.000 0.707 104 A CB 3.910 22.993 19.000 0.138 0.000 1.302 104 A HN 0.585 8.776 8.150 0.068 0.000 0.409 105 L N -0.897 120.508 121.223 0.304 0.000 2.385 105 L HA 0.834 nan 4.340 nan 0.000 0.273 105 L C -1.909 175.106 176.870 0.241 0.000 0.990 105 L CA -1.255 53.754 54.840 0.281 0.000 0.821 105 L CB 3.544 45.717 42.059 0.190 0.000 1.279 105 L HN 0.636 8.930 8.230 0.289 0.109 0.412 106 L N 2.858 124.204 121.223 0.205 0.000 2.365 106 L HA 0.647 nan 4.340 nan 0.000 0.273 106 L C -2.145 174.629 176.870 -0.161 0.000 1.000 106 L CA -0.762 54.093 54.840 0.025 0.000 0.819 106 L CB 2.813 44.842 42.059 -0.051 0.000 1.284 106 L HN 0.887 9.269 8.230 0.253 0.000 0.418 107 Q N 2.562 122.099 119.800 -0.438 0.000 2.271 107 Q HA 0.630 nan 4.340 nan 0.000 0.258 107 Q C -1.172 174.524 176.000 -0.506 0.000 0.936 107 Q CA -1.784 53.456 55.803 -0.939 0.000 0.909 107 Q CB 2.774 30.832 28.738 -1.133 0.000 1.253 107 Q HN 0.716 8.833 8.270 -0.255 0.000 0.440 108 L N 5.890 126.802 121.223 -0.518 0.000 2.395 108 L HA 0.138 nan 4.340 nan 0.000 0.269 108 L C -0.806 175.948 176.870 -0.193 0.000 1.133 108 L CA -0.393 54.263 54.840 -0.307 0.000 0.812 108 L CB 0.678 42.436 42.059 -0.501 0.000 1.125 108 L HN 0.492 8.300 8.230 -0.702 0.000 0.452 109 K N 3.068 123.456 120.400 -0.020 0.000 2.155 109 K HA -0.065 nan 4.320 nan 0.000 0.240 109 K C -0.697 175.958 176.600 0.092 0.000 1.193 109 K CA -0.442 55.855 56.287 0.016 0.000 1.104 109 K CB 0.100 32.626 32.500 0.045 0.000 1.558 109 K HN 0.302 8.495 8.250 0.056 0.091 0.313 110 R N 1.508 122.024 120.500 0.027 0.000 2.820 110 R HA -0.292 nan 4.340 nan 0.000 0.244 110 R C -0.341 175.983 176.300 0.039 0.000 0.843 110 R CA 1.118 57.237 56.100 0.032 0.000 1.065 110 R CB -0.855 29.471 30.300 0.045 0.000 0.915 110 R HN -0.111 8.177 8.270 0.030 0.000 0.407 111 c N 3.989 122.588 118.600 -0.001 0.000 3.215 111 c HA 0.134 nan 4.570 nan 0.000 0.208 111 c C -0.398 173.754 174.090 0.104 0.000 2.291 111 c CA -0.265 56.065 56.329 0.002 0.000 1.285 111 c CB 1.004 43.324 42.510 -0.317 0.000 1.320 111 c HN 0.466 8.680 8.230 -0.027 0.000 0.759 112 A N 0.789 123.520 122.820 -0.148 0.000 2.407 112 A HA 0.088 nan 4.320 nan 0.000 0.248 112 A C -1.812 175.852 177.584 0.134 0.000 1.082 112 A CA 0.370 52.466 52.037 0.098 0.000 0.785 112 A CB 0.857 19.824 19.000 -0.055 0.000 1.020 112 A HN 0.157 8.002 8.150 -0.321 0.111 0.489 113 Q N 1.823 121.727 119.800 0.175 0.000 2.342 113 Q HA 0.185 nan 4.340 nan 0.000 0.267 113 Q C -1.367 174.695 176.000 0.103 0.000 1.038 113 Q CA -1.422 54.452 55.803 0.117 0.000 0.832 113 Q CB 2.958 31.761 28.738 0.107 0.000 1.323 113 Q HN 0.088 8.856 8.270 0.237 -0.356 0.448 114 E N 2.845 123.094 120.200 0.083 0.000 2.384 114 E HA -0.104 nan 4.350 nan 0.000 0.266 114 E C -0.866 175.772 176.600 0.065 0.000 1.012 114 E CA 0.508 56.953 56.400 0.076 0.000 0.901 114 E CB 0.541 30.282 29.700 0.069 0.000 0.967 114 E HN 0.142 8.548 8.360 0.076 0.000 0.435 115 S N 4.865 120.600 115.700 0.059 0.000 2.727 115 S HA 0.364 nan 4.470 nan 0.000 0.278 115 S C 0.901 175.521 174.600 0.034 0.000 1.186 115 S CA -1.318 56.909 58.200 0.045 0.000 0.836 115 S CB 2.339 65.567 63.200 0.046 0.000 1.186 115 S HN 0.402 8.750 8.310 0.063 0.000 0.499 116 S N -0.271 115.442 115.700 0.022 0.000 2.474 116 S HA -0.068 nan 4.470 nan 0.000 0.235 116 S C 1.224 175.817 174.600 -0.012 0.000 0.997 116 S CA 2.408 60.612 58.200 0.007 0.000 0.949 116 S CB 0.218 63.421 63.200 0.005 0.000 0.766 116 S HN 0.684 9.008 8.310 0.023 0.000 0.517 117 V N -7.233 112.682 119.914 0.002 0.000 3.578 117 V HA 0.311 nan 4.120 nan 0.000 0.290 117 V C -0.874 175.222 176.094 0.004 0.000 1.376 117 V CA -0.526 61.769 62.300 -0.007 0.000 1.083 117 V CB 0.800 32.635 31.823 0.019 0.000 0.911 117 V HN -0.662 7.485 8.190 0.019 0.055 0.433 118 V N 2.520 122.453 119.914 0.031 0.000 2.569 118 V HA 0.308 nan 4.120 nan 0.000 0.301 118 V C -2.502 173.640 176.094 0.080 0.000 1.044 118 V CA -0.783 61.556 62.300 0.065 0.000 0.874 118 V CB 1.840 33.727 31.823 0.107 0.000 1.002 118 V HN -0.666 7.426 8.190 0.033 0.119 0.424 119 R N 6.455 127.022 120.500 0.113 0.000 2.634 119 R HA 0.274 nan 4.340 nan 0.000 0.263 119 R C -2.350 174.132 176.300 0.302 0.000 1.060 119 R CA -0.555 55.650 56.100 0.176 0.000 0.898 119 R CB 4.453 34.855 30.300 0.171 0.000 1.253 119 R HN -0.016 8.218 8.270 0.109 0.102 0.461 120 T N -0.667 114.045 114.554 0.263 0.000 2.904 120 T HA 0.320 nan 4.350 nan 0.000 0.290 120 T C -0.036 174.810 174.700 0.244 0.000 1.018 120 T CA -0.620 61.633 62.100 0.255 0.000 1.075 120 T CB 0.714 69.665 68.868 0.138 0.000 0.986 120 T HN -0.301 8.057 8.240 0.197 0.000 0.523 121 V N -3.149 116.799 119.914 0.056 0.000 3.170 121 V HA 0.416 nan 4.120 nan 0.000 0.309 121 V C 0.400 176.387 176.094 -0.177 0.000 1.071 121 V CA -2.213 59.868 62.300 -0.365 0.000 1.063 121 V CB 0.375 31.824 31.823 -0.622 0.000 1.123 121 V HN -0.193 8.064 8.190 0.112 0.000 0.464 122 C N 1.586 120.761 119.300 -0.209 0.000 2.401 122 C HA 0.331 nan 4.460 nan 0.000 0.365 122 C C -0.283 174.644 174.990 -0.105 0.000 1.250 122 C CA -0.388 58.565 59.018 -0.109 0.000 2.131 122 C CB -0.378 27.307 27.740 -0.090 0.000 2.445 122 C HN -0.153 7.893 8.230 -0.306 0.000 0.550 123 L N 2.805 123.993 121.223 -0.058 0.000 2.436 123 L HA 0.354 nan 4.340 nan 0.000 0.265 123 L C -1.413 175.432 176.870 -0.040 0.000 1.168 123 L CA -1.465 53.351 54.840 -0.040 0.000 0.815 123 L CB -0.162 41.889 42.059 -0.012 0.000 1.109 123 L HN 0.391 8.597 8.230 -0.041 0.000 0.462 124 P HA 0.335 nan 4.420 nan 0.000 0.277 124 P C -2.428 174.860 177.300 -0.019 0.000 1.240 124 P CA -2.309 60.772 63.100 -0.031 0.000 0.798 124 P CB -0.713 30.971 31.700 -0.027 0.000 0.979 125 P HA 0.039 nan 4.420 nan 0.000 0.275 125 P C 0.446 177.738 177.300 -0.015 0.000 1.227 125 P CA -0.450 62.640 63.100 -0.017 0.000 0.781 125 P CB 0.739 32.428 31.700 -0.019 0.000 0.906 126 A N 2.789 125.603 122.820 -0.011 0.000 1.986 126 A HA -0.322 nan 4.320 nan 0.000 0.220 126 A C -0.308 177.265 177.584 -0.017 0.000 1.171 126 A CA 2.464 54.494 52.037 -0.012 0.000 0.640 126 A CB -0.522 18.471 19.000 -0.011 0.000 0.811 126 A HN 0.362 8.506 8.150 -0.010 0.000 0.451 127 D N -5.279 115.110 120.400 -0.018 0.000 2.706 127 D HA -0.024 nan 4.640 nan 0.000 0.236 127 D C -0.921 175.366 176.300 -0.022 0.000 1.231 127 D CA -1.394 52.594 54.000 -0.020 0.000 0.828 127 D CB -0.965 39.825 40.800 -0.018 0.000 1.015 127 D HN -0.276 8.065 8.370 -0.016 0.020 0.484 128 L N 1.134 122.343 121.223 -0.024 0.000 2.331 128 L HA 0.098 nan 4.340 nan 0.000 0.278 128 L C -1.306 175.545 176.870 -0.031 0.000 1.106 128 L CA 0.422 55.246 54.840 -0.027 0.000 0.824 128 L CB 0.721 42.762 42.059 -0.030 0.000 1.142 128 L HN -0.513 7.623 8.230 -0.022 0.081 0.443 129 Q N 4.197 123.977 119.800 -0.033 0.000 2.275 129 Q HA 0.241 nan 4.340 nan 0.000 0.258 129 Q C -1.466 174.511 176.000 -0.039 0.000 0.960 129 Q CA -0.607 55.173 55.803 -0.038 0.000 0.801 129 Q CB 2.319 31.036 28.738 -0.035 0.000 1.302 129 Q HN 0.121 8.374 8.270 -0.030 0.000 0.433 130 L N 3.348 124.542 121.223 -0.048 0.000 2.334 130 L HA 0.614 nan 4.340 nan 0.000 0.272 130 L C -2.062 174.774 176.870 -0.056 0.000 1.020 130 L CA -2.317 52.496 54.840 -0.045 0.000 0.812 130 L CB 1.200 43.231 42.059 -0.047 0.000 1.264 130 L HN 0.228 8.425 8.230 -0.056 0.000 0.439 131 P HA 0.089 nan 4.420 nan 0.000 0.272 131 P C -1.402 175.844 177.300 -0.091 0.000 1.230 131 P CA -0.655 62.418 63.100 -0.044 0.000 0.788 131 P CB 0.586 32.286 31.700 -0.000 0.000 0.949 132 D N -0.219 120.080 120.400 -0.169 0.000 2.423 132 D HA -0.222 nan 4.640 nan 0.000 0.238 132 D C -0.203 175.932 176.300 -0.274 0.000 1.142 132 D CA 1.130 54.858 54.000 -0.453 0.000 0.884 132 D CB 0.077 40.428 40.800 -0.750 0.000 1.199 132 D HN 0.022 8.317 8.370 -0.125 0.000 0.438 133 W N -2.932 118.349 121.300 -0.033 0.000 2.303 133 W HA -0.443 nan 4.660 nan 0.000 0.267 133 W C -0.303 176.205 176.519 -0.018 0.000 1.054 133 W CA 0.046 57.370 57.345 -0.035 0.000 0.501 133 W CB -2.448 26.976 29.460 -0.060 0.000 2.076 133 W HN 0.446 8.250 8.180 -0.626 0.000 1.317 134 T N 0.720 115.338 114.554 0.106 0.000 2.934 134 T HA -0.176 nan 4.350 nan 0.000 0.306 134 T C -0.806 173.942 174.700 0.080 0.000 1.042 134 T CA 2.007 64.150 62.100 0.070 0.000 1.145 134 T CB 0.522 69.397 68.868 0.012 0.000 0.982 134 T HN -0.855 7.339 8.240 0.019 0.058 0.544 135 E N 4.573 124.820 120.200 0.078 0.000 2.259 135 E HA 0.534 nan 4.350 nan 0.000 0.281 135 E C -0.830 175.810 176.600 0.066 0.000 1.027 135 E CA -0.350 56.101 56.400 0.085 0.000 0.838 135 E CB 1.272 31.026 29.700 0.091 0.000 1.066 135 E HN 0.010 8.412 8.360 0.071 0.000 0.401 136 c N 4.693 123.324 118.600 0.053 0.000 3.108 136 c HA 0.874 nan 4.570 nan 0.000 0.321 136 c C -1.578 172.516 174.090 0.007 0.000 1.357 136 c CA -1.937 54.399 56.329 0.011 0.000 1.562 136 c CB 4.179 46.653 42.510 -0.061 0.000 2.003 136 c HN 0.845 9.113 8.230 0.063 0.000 0.460 137 E N -1.595 118.585 120.200 -0.034 0.000 2.416 137 E HA 0.965 nan 4.350 nan 0.000 0.273 137 E C -2.199 174.364 176.600 -0.062 0.000 0.935 137 E CA -1.486 54.847 56.400 -0.112 0.000 0.784 137 E CB 3.493 33.054 29.700 -0.232 0.000 1.301 137 E HN 0.600 8.947 8.360 -0.021 0.000 0.454 138 L N -6.564 114.603 121.223 -0.093 0.000 2.397 138 L HA 0.889 nan 4.340 nan 0.000 0.251 138 L C -1.601 175.161 176.870 -0.180 0.000 1.064 138 L CA -1.673 53.134 54.840 -0.055 0.000 0.859 138 L CB 3.588 45.662 42.059 0.025 0.000 1.468 138 L HN 0.474 8.609 8.230 -0.158 0.000 0.411 139 S N -1.587 114.008 115.700 -0.174 0.000 2.607 139 S HA 0.751 nan 4.470 nan 0.000 0.273 139 S C -0.609 173.865 174.600 -0.211 0.000 1.148 139 S CA -1.251 56.755 58.200 -0.325 0.000 0.833 139 S CB 3.531 66.342 63.200 -0.647 0.000 1.130 139 S HN -0.206 8.069 8.310 -0.059 0.000 0.470 140 G N -2.242 106.371 108.800 -0.311 0.000 2.325 140 G HA2 0.278 nan 3.960 nan 0.000 0.297 140 G HA3 0.278 nan 3.960 nan 0.000 0.297 140 G C -2.404 172.270 174.900 -0.376 0.000 1.448 140 G CA 0.514 45.460 45.100 -0.258 0.000 0.838 140 G HN -0.080 7.973 8.290 -0.394 0.000 0.579 141 Y N -0.510 119.723 120.300 -0.111 0.000 2.524 141 Y HA 0.240 nan 4.550 nan 0.000 0.266 141 Y C 0.172 175.915 175.900 -0.262 0.000 1.180 141 Y CA -1.515 56.437 58.100 -0.247 0.000 1.244 141 Y CB 0.075 38.189 38.460 -0.576 0.000 1.125 141 Y HN 0.605 8.952 8.280 0.112 0.000 0.524 142 G N -0.046 108.753 108.800 -0.003 0.000 2.631 142 G HA2 -0.038 nan 3.960 nan 0.000 0.271 142 G HA3 -0.038 nan 3.960 nan 0.000 0.271 142 G C -0.823 174.222 174.900 0.241 0.000 1.302 142 G CA -0.262 44.886 45.100 0.079 0.000 1.002 142 G HN -0.386 8.098 8.290 0.009 -0.189 0.519 143 K N -0.686 119.916 120.400 0.336 0.000 2.397 143 K HA -0.170 nan 4.320 nan 0.000 0.265 143 K C 0.766 177.532 176.600 0.276 0.000 0.982 143 K CA 1.323 57.760 56.287 0.250 0.000 0.931 143 K CB 0.294 32.911 32.500 0.195 0.000 0.943 143 K HN -0.198 8.295 8.250 0.405 0.000 0.501 144 H N -1.524 117.591 119.070 0.075 0.000 2.520 144 H HA 0.030 nan 4.556 nan 0.000 0.279 144 H C -1.069 174.269 175.328 0.016 0.000 0.990 144 H CA 1.368 57.426 56.048 0.017 0.000 1.288 144 H CB 1.665 31.435 29.762 0.014 0.000 1.446 144 H HN 0.440 8.785 8.280 0.109 0.000 0.538 145 E N -4.598 115.698 120.200 0.160 0.000 2.390 145 E HA 0.116 nan 4.350 nan 0.000 0.277 145 E C -0.945 175.699 176.600 0.073 0.000 0.939 145 E CA -1.654 54.803 56.400 0.095 0.000 0.769 145 E CB 2.794 32.543 29.700 0.081 0.000 1.251 145 E HN -0.708 7.742 8.360 0.150 0.000 0.450 146 A N 4.383 127.236 122.820 0.056 0.000 1.940 146 A HA -0.198 nan 4.320 nan 0.000 0.219 146 A C 1.145 178.743 177.584 0.023 0.000 1.176 146 A CA 3.022 55.085 52.037 0.044 0.000 0.631 146 A CB -0.277 18.745 19.000 0.037 0.000 0.814 146 A HN 0.789 8.971 8.150 0.053 0.000 0.446 147 L N -4.776 116.458 121.223 0.018 0.000 2.599 147 L HA -0.099 nan 4.340 nan 0.000 0.230 147 L C 0.231 177.091 176.870 -0.017 0.000 1.141 147 L CA -0.184 54.655 54.840 -0.001 0.000 0.877 147 L CB -0.474 41.588 42.059 0.005 0.000 1.009 147 L HN -0.230 8.006 8.230 0.028 0.011 0.447 148 S N 0.823 116.519 115.700 -0.007 0.000 2.548 148 S HA 0.199 nan 4.470 nan 0.000 0.277 148 S C -0.866 173.656 174.600 -0.130 0.000 1.315 148 S CA -2.353 55.833 58.200 -0.022 0.000 1.050 148 S CB 1.132 64.345 63.200 0.022 0.000 0.918 148 S HN -0.444 7.679 8.310 0.014 0.195 0.497 149 P HA 0.236 nan 4.420 nan 0.000 0.268 149 P C -1.337 175.473 177.300 -0.817 0.000 1.329 149 P CA -0.253 62.511 63.100 -0.560 0.000 0.899 149 P CB 0.348 31.624 31.700 -0.707 0.000 1.378 150 F N -0.898 118.930 119.950 -0.204 0.000 2.576 150 F HA 0.184 nan 4.527 nan 0.000 0.313 150 F C -1.430 174.239 175.800 -0.217 0.000 1.078 150 F CA -0.838 57.022 58.000 -0.233 0.000 0.921 150 F CB 2.473 41.393 39.000 -0.134 0.000 1.232 150 F HN -0.876 7.283 8.300 -0.114 0.072 0.459 151 Y N -1.146 119.231 120.300 0.128 0.000 2.282 151 Y HA 0.075 nan 4.550 nan 0.000 0.335 151 Y C 0.287 176.169 175.900 -0.030 0.000 1.335 151 Y CA -1.515 56.594 58.100 0.014 0.000 1.529 151 Y CB 0.932 39.355 38.460 -0.063 0.000 1.429 151 Y HN -0.074 8.230 8.280 0.040 0.000 0.563 152 S N 0.012 115.821 115.700 0.180 0.000 2.580 152 S HA 0.007 nan 4.470 nan 0.000 0.274 152 S C 1.172 175.888 174.600 0.192 0.000 1.329 152 S CA -1.312 57.006 58.200 0.197 0.000 1.036 152 S CB 0.570 64.012 63.200 0.403 0.000 0.919 152 S HN 0.221 8.550 8.310 0.202 0.102 0.515 153 E N 4.678 125.006 120.200 0.212 0.000 2.216 153 E HA -0.144 nan 4.350 nan 0.000 0.192 153 E C 0.033 176.766 176.600 0.222 0.000 0.988 153 E CA 1.849 58.368 56.400 0.198 0.000 0.834 153 E CB 0.515 30.319 29.700 0.173 0.000 0.772 153 E HN 0.552 9.061 8.360 0.248 0.000 0.479 154 R N -2.293 118.307 120.500 0.167 0.000 2.744 154 R HA 0.500 nan 4.340 nan 0.000 0.279 154 R C -1.947 174.414 176.300 0.103 0.000 0.977 154 R CA -1.462 54.602 56.100 -0.061 0.000 0.906 154 R CB 2.923 32.964 30.300 -0.431 0.000 1.197 154 R HN -0.822 7.604 8.270 0.309 0.029 0.463 155 L N 2.365 123.547 121.223 -0.069 0.000 2.514 155 L HA -0.002 nan 4.340 nan 0.000 0.280 155 L C -1.841 174.953 176.870 -0.126 0.000 1.223 155 L CA 1.367 56.019 54.840 -0.313 0.000 0.864 155 L CB 0.727 42.560 42.059 -0.376 0.000 1.118 155 L HN 0.569 8.734 8.230 -0.109 0.000 0.494 156 K N 4.067 124.335 120.400 -0.220 0.000 2.400 156 K HA 0.839 nan 4.320 nan 0.000 0.246 156 K C -2.322 174.118 176.600 -0.268 0.000 0.995 156 K CA -1.481 54.680 56.287 -0.211 0.000 0.840 156 K CB 4.201 36.529 32.500 -0.287 0.000 1.293 156 K HN 0.170 8.223 8.250 -0.328 0.000 0.445 157 E N -2.518 117.549 120.200 -0.222 0.000 2.343 157 E HA 0.794 nan 4.350 nan 0.000 0.270 157 E C -2.350 174.166 176.600 -0.140 0.000 0.895 157 E CA -1.916 54.347 56.400 -0.227 0.000 0.767 157 E CB 4.226 33.826 29.700 -0.166 0.000 1.248 157 E HN 0.573 8.818 8.360 -0.193 0.000 0.440 158 A N -0.298 122.452 122.820 -0.118 0.000 2.527 158 A HA 0.759 nan 4.320 nan 0.000 0.293 158 A C -2.347 175.247 177.584 0.017 0.000 1.117 158 A CA -1.074 51.028 52.037 0.109 0.000 0.723 158 A CB 3.690 22.739 19.000 0.082 0.000 1.313 158 A HN 0.164 8.205 8.150 -0.182 0.000 0.411 159 H N -0.531 118.714 119.070 0.292 0.000 2.727 159 H HA 0.670 nan 4.556 nan 0.000 0.330 159 H C -0.824 174.519 175.328 0.025 0.000 0.986 159 H CA -0.312 55.793 56.048 0.095 0.000 1.251 159 H CB 1.937 31.721 29.762 0.037 0.000 1.493 159 H HN -0.260 8.540 8.280 0.866 0.000 0.515 160 V N -1.492 118.495 119.914 0.122 0.000 3.181 160 V HA 0.779 nan 4.120 nan 0.000 0.314 160 V C -1.854 174.308 176.094 0.114 0.000 1.173 160 V CA -3.168 59.197 62.300 0.108 0.000 1.052 160 V CB 3.529 35.407 31.823 0.093 0.000 1.123 160 V HN 0.691 8.932 8.190 0.085 0.000 0.454 161 R N -2.098 118.511 120.500 0.183 0.000 2.670 161 R HA 0.771 nan 4.340 nan 0.000 0.289 161 R C -0.469 175.974 176.300 0.237 0.000 0.965 161 R CA -1.991 54.242 56.100 0.222 0.000 0.899 161 R CB 3.529 34.030 30.300 0.335 0.000 1.173 161 R HN 0.617 8.920 8.270 0.239 0.111 0.456 162 L N 3.106 124.384 121.223 0.091 0.000 2.462 162 L HA -0.053 nan 4.340 nan 0.000 0.272 162 L C -0.676 176.143 176.870 -0.085 0.000 1.166 162 L CA 0.550 55.383 54.840 -0.010 0.000 0.880 162 L CB -0.379 41.620 42.059 -0.099 0.000 1.142 162 L HN 0.251 8.521 8.230 0.067 0.000 0.473 163 Y N 5.936 126.047 120.300 -0.315 0.000 2.307 163 Y HA 0.055 nan 4.550 nan 0.000 0.324 163 Y C -1.508 174.045 175.900 -0.579 0.000 1.238 163 Y CA -2.007 55.780 58.100 -0.522 0.000 1.280 163 Y CB -0.713 37.608 38.460 -0.233 0.000 1.248 163 Y HN 0.054 8.298 8.280 0.114 0.104 0.508 164 P HA 0.082 nan 4.420 nan 0.000 0.271 164 P C 0.290 177.462 177.300 -0.214 0.000 1.218 164 P CA -0.309 62.537 63.100 -0.424 0.000 0.780 164 P CB 0.484 31.947 31.700 -0.395 0.000 0.901 165 S N 4.400 120.005 115.700 -0.158 0.000 2.400 165 S HA -0.325 nan 4.470 nan 0.000 0.232 165 S C 1.823 176.365 174.600 -0.096 0.000 1.025 165 S CA 3.472 61.612 58.200 -0.099 0.000 0.993 165 S CB -0.423 62.733 63.200 -0.072 0.000 0.808 165 S HN 0.756 8.966 8.310 -0.167 0.000 0.478 166 S N 1.915 117.549 115.700 -0.109 0.000 2.419 166 S HA -0.204 nan 4.470 nan 0.000 0.233 166 S C 0.974 175.437 174.600 -0.229 0.000 1.016 166 S CA 2.256 60.399 58.200 -0.095 0.000 0.974 166 S CB -0.221 62.943 63.200 -0.060 0.000 0.786 166 S HN 0.261 8.481 8.310 -0.119 0.019 0.492 167 R N -1.956 118.356 120.500 -0.314 0.000 2.393 167 R HA 0.192 nan 4.340 nan 0.000 0.244 167 R C -0.520 175.541 176.300 -0.400 0.000 0.920 167 R CA -0.283 55.442 56.100 -0.626 0.000 1.076 167 R CB 0.667 30.828 30.300 -0.231 0.000 1.119 167 R HN -0.475 7.500 8.270 -0.214 0.167 0.524 168 c N 1.082 119.568 118.600 -0.190 0.000 2.503 168 c HA 0.316 nan 4.570 nan 0.000 0.356 168 c C 0.046 174.151 174.090 0.024 0.000 1.168 168 c CA -0.671 55.623 56.329 -0.059 0.000 1.655 168 c CB -1.660 40.820 42.510 -0.051 0.000 1.660 168 c HN -0.244 7.682 8.230 -0.173 0.200 0.484 169 Q N 1.026 120.846 119.800 0.033 0.000 1.953 169 Q HA -0.618 nan 4.340 nan 0.000 0.150 169 Q C 0.798 176.674 176.000 -0.207 0.000 1.568 169 Q CA 2.909 58.650 55.803 -0.104 0.000 1.370 169 Q CB -1.702 26.926 28.738 -0.184 0.000 1.438 169 Q HN 0.671 8.983 8.270 0.071 0.000 0.795 170 H N -1.579 117.525 119.070 0.058 0.000 2.482 170 H HA 0.008 nan 4.556 nan 0.000 0.286 170 H C -0.345 175.019 175.328 0.060 0.000 1.017 170 H CA 0.844 56.931 56.048 0.065 0.000 1.322 170 H CB -0.118 29.690 29.762 0.078 0.000 1.426 170 H HN 0.439 8.803 8.280 0.140 0.000 0.546 171 L N -1.311 120.005 121.223 0.155 0.000 2.978 171 L HA 0.204 nan 4.340 nan 0.000 0.239 171 L C -1.041 175.901 176.870 0.121 0.000 1.293 171 L CA -1.069 53.857 54.840 0.143 0.000 1.085 171 L CB -0.110 42.069 42.059 0.199 0.000 1.432 171 L HN -0.612 7.604 8.230 0.164 0.112 0.512 172 L N -1.925 119.338 121.223 0.067 0.000 3.678 172 L HA -0.508 nan 4.340 nan 0.000 0.425 172 L C -0.490 176.397 176.870 0.028 0.000 1.240 172 L CA 0.785 55.647 54.840 0.037 0.000 0.876 172 L CB -2.963 39.119 42.059 0.038 0.000 1.766 172 L HN 0.159 8.332 8.230 0.054 0.090 0.917 173 N N -7.525 111.193 118.700 0.030 0.000 2.741 173 N HA -0.459 nan 4.740 nan 0.000 0.251 173 N C -0.971 174.547 175.510 0.015 0.000 1.112 173 N CA 1.421 54.483 53.050 0.018 0.000 0.750 173 N CB -0.662 37.823 38.487 -0.003 0.000 1.119 173 N HN 0.272 8.585 8.380 0.033 0.087 0.561 174 R N 0.033 120.562 120.500 0.049 0.000 2.441 174 R HA 0.173 nan 4.340 nan 0.000 0.284 174 R C 0.113 176.444 176.300 0.053 0.000 1.070 174 R CA -0.537 55.562 56.100 -0.001 0.000 1.047 174 R CB 1.180 31.498 30.300 0.029 0.000 1.016 174 R HN -0.674 7.488 8.270 0.092 0.164 0.477 175 T N 3.949 118.480 114.554 -0.038 0.000 2.902 175 T HA -0.027 nan 4.350 nan 0.000 0.301 175 T C -0.476 174.306 174.700 0.138 0.000 1.012 175 T CA 1.532 63.641 62.100 0.014 0.000 1.151 175 T CB 0.109 68.945 68.868 -0.054 0.000 0.946 175 T HN 0.259 8.419 8.240 -0.132 0.000 0.542 176 V N 7.674 127.682 119.914 0.157 0.000 2.483 176 V HA 0.292 nan 4.120 nan 0.000 0.297 176 V C -0.112 176.058 176.094 0.125 0.000 1.027 176 V CA -0.752 61.671 62.300 0.204 0.000 0.855 176 V CB 1.722 33.655 31.823 0.183 0.000 0.995 176 V HN 0.281 8.536 8.190 0.109 0.000 0.424 177 T N 0.740 115.370 114.554 0.127 0.000 2.937 177 T HA 0.371 nan 4.350 nan 0.000 0.283 177 T C 0.179 174.920 174.700 0.069 0.000 1.012 177 T CA -1.756 60.393 62.100 0.081 0.000 0.997 177 T CB 3.263 72.174 68.868 0.073 0.000 1.136 177 T HN -0.386 7.958 8.240 0.173 0.000 0.551 178 D N 0.236 120.660 120.400 0.040 0.000 2.350 178 D HA -0.123 nan 4.640 nan 0.000 0.216 178 D C 0.441 176.757 176.300 0.027 0.000 0.968 178 D CA 2.206 56.219 54.000 0.021 0.000 0.894 178 D CB -0.170 40.628 40.800 -0.003 0.000 0.909 178 D HN 0.442 8.831 8.370 0.032 0.000 0.520 179 N N -1.064 117.672 118.700 0.060 0.000 2.314 179 N HA 0.021 nan 4.740 nan 0.000 0.200 179 N C -0.982 174.624 175.510 0.161 0.000 1.135 179 N CA 0.060 53.177 53.050 0.112 0.000 0.835 179 N CB 0.485 39.077 38.487 0.175 0.000 0.989 179 N HN -0.633 7.722 8.380 0.068 0.065 0.478 180 M N -1.597 118.072 119.600 0.116 0.000 2.662 180 M HA 0.674 nan 4.480 nan 0.000 0.310 180 M C -2.507 173.828 176.300 0.058 0.000 1.204 180 M CA -0.644 54.721 55.300 0.108 0.000 0.891 180 M CB 4.261 36.939 32.600 0.130 0.000 1.732 180 M HN -0.500 7.749 8.290 0.087 0.093 0.467 181 L N -6.162 115.093 121.223 0.053 0.000 2.409 181 L HA 0.612 nan 4.340 nan 0.000 0.262 181 L C -2.271 174.623 176.870 0.039 0.000 0.992 181 L CA -1.323 53.533 54.840 0.026 0.000 0.817 181 L CB 3.327 45.392 42.059 0.011 0.000 1.350 181 L HN 0.611 8.887 8.230 0.076 0.000 0.411 182 c N 1.594 120.177 118.600 -0.029 0.000 2.391 182 c HA 0.904 nan 4.570 nan 0.000 0.339 182 c C -1.000 173.032 174.090 -0.097 0.000 1.205 182 c CA -1.053 55.221 56.329 -0.091 0.000 1.937 182 c CB 1.774 44.171 42.510 -0.188 0.000 2.341 182 c HN 0.699 8.902 8.230 -0.045 0.000 0.516 183 A N 2.746 125.493 122.820 -0.122 0.000 2.566 183 A HA 0.841 nan 4.320 nan 0.000 0.297 183 A C -2.544 174.961 177.584 -0.132 0.000 1.059 183 A CA -0.453 51.531 52.037 -0.089 0.000 0.691 183 A CB 3.104 22.000 19.000 -0.173 0.000 1.282 183 A HN 0.454 8.554 8.150 -0.082 0.000 0.401 184 G N -0.162 108.632 108.800 -0.009 0.000 2.606 184 G HA2 0.576 nan 3.960 nan 0.000 0.300 184 G HA3 0.576 nan 3.960 nan 0.000 0.300 184 G C -2.343 172.719 174.900 0.270 0.000 1.360 184 G CA 0.174 45.310 45.100 0.059 0.000 0.783 184 G HN 0.236 8.681 8.290 0.259 0.000 0.484 185 D N 0.079 120.602 120.400 0.205 0.000 2.359 185 D HA 0.075 nan 4.640 nan 0.000 0.284 185 D C 0.817 177.227 176.300 0.182 0.000 1.176 185 D CA -0.499 53.587 54.000 0.144 0.000 1.011 185 D CB 1.065 41.918 40.800 0.088 0.000 1.010 185 D HN 0.103 8.568 8.370 0.159 0.000 0.333 186 N N 1.423 120.152 118.700 0.049 0.000 1.703 186 N HA -0.364 nan 4.740 nan 0.000 0.308 186 N C -0.568 175.017 175.510 0.125 0.000 1.310 186 N CA 0.722 53.805 53.050 0.055 0.000 0.904 186 N CB -1.119 37.379 38.487 0.018 0.000 1.234 186 N HN 0.234 8.639 8.380 0.042 0.000 0.486 187 L N 1.718 123.015 121.223 0.123 0.000 2.371 187 L HA 0.135 nan 4.340 nan 0.000 0.272 187 L C 0.526 177.542 176.870 0.243 0.000 1.124 187 L CA -1.048 53.901 54.840 0.181 0.000 0.816 187 L CB 0.724 42.851 42.059 0.114 0.000 1.129 187 L HN 0.256 8.536 8.230 0.084 0.000 0.448 188 H N 3.281 122.372 119.070 0.034 0.000 2.562 188 H HA 0.084 nan 4.556 nan 0.000 0.352 188 H C -0.818 174.531 175.328 0.035 0.000 1.125 188 H CA -0.002 56.064 56.048 0.030 0.000 1.379 188 H CB 1.009 30.804 29.762 0.054 0.000 1.464 188 H HN 0.175 9.046 8.280 0.390 -0.356 0.563 189 D N 0.976 121.452 120.400 0.126 0.000 2.742 189 D HA 0.116 nan 4.640 nan 0.000 0.262 189 D C -2.330 174.000 176.300 0.049 0.000 1.240 189 D CA -0.252 53.800 54.000 0.085 0.000 0.752 189 D CB 3.234 44.066 40.800 0.052 0.000 1.290 189 D HN 0.019 8.428 8.370 0.065 0.000 0.420 190 A N -0.497 122.350 122.820 0.045 0.000 2.272 190 A HA 0.571 nan 4.320 nan 0.000 0.275 190 A C -1.880 175.715 177.584 0.018 0.000 1.096 190 A CA -0.803 51.250 52.037 0.026 0.000 0.822 190 A CB 1.579 20.577 19.000 -0.004 0.000 1.088 190 A HN 0.367 8.546 8.150 0.049 0.000 0.495 191 c N -3.053 115.572 118.600 0.041 0.000 3.332 191 c HA 0.331 nan 4.570 nan 0.000 0.329 191 c C -1.356 172.799 174.090 0.108 0.000 1.434 191 c CA -1.039 55.333 56.329 0.071 0.000 1.314 191 c CB 3.696 46.259 42.510 0.088 0.000 1.664 191 c HN -0.254 8.178 8.230 0.046 -0.174 0.457 192 Q N 1.418 121.303 119.800 0.142 0.000 2.283 192 Q HA -0.270 nan 4.340 nan 0.000 0.301 192 Q C 0.781 176.937 176.000 0.261 0.000 1.063 192 Q CA 2.145 58.067 55.803 0.198 0.000 0.952 192 Q CB -0.135 28.727 28.738 0.206 0.000 1.166 192 Q HN 0.788 9.133 8.270 0.125 0.000 0.381 193 G N 4.302 113.214 108.800 0.188 0.000 2.232 193 G HA2 -0.339 nan 3.960 nan 0.000 0.226 193 G HA3 -0.339 nan 3.960 nan 0.000 0.226 193 G C -0.230 174.723 174.900 0.088 0.000 0.996 193 G CA 0.462 45.574 45.100 0.021 0.000 0.626 193 G HN 0.825 9.220 8.290 0.175 0.000 0.509 194 D N 0.794 121.249 120.400 0.092 0.000 2.354 194 D HA 0.098 nan 4.640 nan 0.000 0.209 194 D C 0.176 176.512 176.300 0.060 0.000 1.015 194 D CA 0.870 54.917 54.000 0.079 0.000 0.867 194 D CB 0.634 41.465 40.800 0.053 0.000 0.933 194 D HN 0.047 8.398 8.370 0.105 0.083 0.520 195 S N -0.738 114.997 115.700 0.058 0.000 2.558 195 S HA -0.381 nan 4.470 nan 0.000 0.291 195 S C 0.939 175.505 174.600 -0.057 0.000 1.306 195 S CA 2.475 60.702 58.200 0.046 0.000 1.056 195 S CB 0.333 63.611 63.200 0.130 0.000 0.836 195 S HN -0.345 7.972 8.310 0.082 0.042 0.504 196 G N 4.318 113.093 108.800 -0.040 0.000 2.225 196 G HA2 -0.392 nan 3.960 nan 0.000 0.254 196 G HA3 -0.392 nan 3.960 nan 0.000 0.254 196 G C -0.222 174.696 174.900 0.030 0.000 0.988 196 G CA 0.034 45.103 45.100 -0.052 0.000 0.625 196 G HN 0.749 9.047 8.290 0.014 0.000 0.527 197 G N 1.331 110.167 108.800 0.060 0.000 2.621 197 G HA2 0.300 nan 3.960 nan 0.000 0.271 197 G HA3 0.300 nan 3.960 nan 0.000 0.271 197 G C -2.818 172.158 174.900 0.127 0.000 1.236 197 G CA -1.820 43.341 45.100 0.102 0.000 0.958 197 G HN -0.334 7.888 8.290 0.049 0.097 0.512 198 P HA 0.545 nan 4.420 nan 0.000 0.290 198 P C -2.234 175.123 177.300 0.095 0.000 1.283 198 P CA -1.199 61.978 63.100 0.127 0.000 0.869 198 P CB 1.953 33.753 31.700 0.167 0.000 1.100 199 L N 2.303 123.537 121.223 0.018 0.000 2.345 199 L HA 0.652 nan 4.340 nan 0.000 0.274 199 L C -2.309 174.493 176.870 -0.114 0.000 0.999 199 L CA -0.948 53.826 54.840 -0.111 0.000 0.849 199 L CB 1.711 43.542 42.059 -0.381 0.000 1.220 199 L HN -0.005 8.233 8.230 0.014 0.000 0.422 200 V N 1.496 121.362 119.914 -0.080 0.000 2.769 200 V HA 0.858 nan 4.120 nan 0.000 0.312 200 V C -1.740 174.309 176.094 -0.075 0.000 1.061 200 V CA -3.311 58.923 62.300 -0.111 0.000 0.931 200 V CB 3.115 34.835 31.823 -0.172 0.000 1.010 200 V HN 0.718 8.885 8.190 -0.038 0.000 0.433 201 c N 2.421 120.969 118.600 -0.087 0.000 2.634 201 c HA 0.741 nan 4.570 nan 0.000 0.313 201 c C -1.263 172.800 174.090 -0.045 0.000 1.198 201 c CA -1.616 54.684 56.329 -0.049 0.000 1.605 201 c CB 3.099 45.577 42.510 -0.053 0.000 2.196 201 c HN 0.374 8.535 8.230 -0.116 0.000 0.486 202 L N 1.302 122.518 121.223 -0.012 0.000 2.418 202 L HA 0.156 nan 4.340 nan 0.000 0.274 202 L C -1.424 175.436 176.870 -0.016 0.000 1.135 202 L CA 0.577 55.413 54.840 -0.007 0.000 0.870 202 L CB 0.184 42.255 42.059 0.020 0.000 1.154 202 L HN 0.513 8.747 8.230 0.007 0.000 0.462 203 N N 7.449 126.133 118.700 -0.026 0.000 2.581 203 N HA 0.133 nan 4.740 nan 0.000 0.279 203 N C -1.421 174.078 175.510 -0.019 0.000 1.124 203 N CA 0.143 53.178 53.050 -0.025 0.000 0.833 203 N CB 1.736 40.200 38.487 -0.038 0.000 1.338 203 N HN 0.616 8.977 8.380 -0.032 0.000 0.533 204 D N 6.904 127.298 120.400 -0.009 0.000 2.716 204 D HA -0.227 nan 4.640 nan 0.000 0.239 204 D C -0.423 175.877 176.300 -0.000 0.000 1.125 204 D CA 0.725 54.722 54.000 -0.005 0.000 0.681 204 D CB -0.236 40.559 40.800 -0.007 0.000 1.070 204 D HN 0.526 8.891 8.370 -0.007 0.000 0.432 205 G N -4.822 103.980 108.800 0.005 0.000 2.189 205 G HA2 -0.386 nan 3.960 nan 0.000 0.267 205 G HA3 -0.386 nan 3.960 nan 0.000 0.267 205 G C -0.641 174.267 174.900 0.015 0.000 0.975 205 G CA 0.314 45.422 45.100 0.013 0.000 0.644 205 G HN 0.146 8.439 8.290 0.005 0.000 0.537 206 R N -0.435 120.064 120.500 -0.002 0.000 2.670 206 R HA 0.365 nan 4.340 nan 0.000 0.289 206 R C -1.049 175.217 176.300 -0.057 0.000 0.965 206 R CA -2.659 53.431 56.100 -0.016 0.000 0.899 206 R CB 1.734 32.017 30.300 -0.028 0.000 1.173 206 R HN -0.610 7.482 8.270 -0.010 0.172 0.456 207 M N 2.294 121.835 119.600 -0.099 0.000 2.188 207 M HA 0.306 nan 4.480 nan 0.000 0.354 207 M C -0.301 175.810 176.300 -0.315 0.000 1.342 207 M CA -1.832 53.344 55.300 -0.206 0.000 1.117 207 M CB -0.568 31.851 32.600 -0.302 0.000 1.670 207 M HN 0.457 8.713 8.290 -0.057 0.000 0.466 208 T N 5.509 119.922 114.554 -0.234 0.000 2.829 208 T HA 0.590 nan 4.350 nan 0.000 0.280 208 T C -1.529 173.044 174.700 -0.212 0.000 0.999 208 T CA -0.474 61.503 62.100 -0.204 0.000 0.983 208 T CB 2.083 70.880 68.868 -0.119 0.000 0.968 208 T HN 0.702 8.837 8.240 -0.176 0.000 0.446 209 L N 6.440 127.541 121.223 -0.203 0.000 2.418 209 L HA 0.052 nan 4.340 nan 0.000 0.274 209 L C -1.101 175.713 176.870 -0.094 0.000 1.135 209 L CA 0.906 55.652 54.840 -0.157 0.000 0.870 209 L CB 0.527 42.516 42.059 -0.117 0.000 1.154 209 L HN 0.409 8.523 8.230 -0.192 0.000 0.462 210 V N 6.356 126.214 119.914 -0.093 0.000 3.307 210 V HA 0.387 nan 4.120 nan 0.000 0.244 210 V C -0.965 175.097 176.094 -0.053 0.000 1.196 210 V CA 0.487 62.739 62.300 -0.078 0.000 1.132 210 V CB 2.160 33.916 31.823 -0.112 0.000 0.875 210 V HN 1.103 9.227 8.190 -0.110 0.000 0.468 211 G N -3.403 105.366 108.800 -0.051 0.000 2.677 211 G HA2 0.605 nan 3.960 nan 0.000 0.291 211 G HA3 0.605 nan 3.960 nan 0.000 0.291 211 G C -3.292 171.677 174.900 0.116 0.000 1.435 211 G CA -0.281 44.839 45.100 0.034 0.000 0.826 211 G HN -0.468 7.779 8.290 -0.072 0.000 0.491 212 I N 0.628 121.302 120.570 0.174 0.000 2.362 212 I HA 0.412 nan 4.170 nan 0.000 0.289 212 I C -0.180 176.064 176.117 0.212 0.000 0.994 212 I CA -1.268 60.123 61.300 0.152 0.000 1.158 212 I CB 2.230 40.266 38.000 0.059 0.000 1.315 212 I HN -0.204 8.108 8.210 0.170 0.000 0.451 213 I N 7.836 128.531 120.570 0.208 0.000 2.845 213 I HA -0.425 nan 4.170 nan 0.000 0.290 213 I C -0.690 175.418 176.117 -0.014 0.000 1.202 213 I CA 2.218 63.527 61.300 0.016 0.000 1.406 213 I CB -1.576 36.461 38.000 0.061 0.000 1.383 213 I HN 0.504 8.834 8.210 0.201 0.000 0.549 214 S N 8.077 123.701 115.700 -0.127 0.000 2.942 214 S HA 0.396 nan 4.470 nan 0.000 0.220 214 S C -1.242 173.498 174.600 0.233 0.000 0.945 214 S CA 0.817 59.094 58.200 0.127 0.000 0.851 214 S CB 1.753 65.062 63.200 0.181 0.000 0.820 214 S HN 0.084 8.127 8.310 -0.445 0.000 0.624 215 W N -1.265 119.972 121.300 -0.104 0.000 2.874 215 W HA 0.363 nan 4.660 nan 0.000 0.403 215 W C -2.862 173.566 176.519 -0.151 0.000 1.144 215 W CA 0.105 57.391 57.345 -0.099 0.000 1.175 215 W CB 2.047 31.462 29.460 -0.075 0.000 1.483 215 W HN -0.443 7.489 8.180 -0.414 0.000 0.591 216 G N -1.678 107.238 108.800 0.193 0.000 2.368 216 G HA2 0.135 nan 3.960 nan 0.000 0.293 216 G HA3 0.135 nan 3.960 nan 0.000 0.293 216 G C -1.560 173.443 174.900 0.171 0.000 1.467 216 G CA -0.458 44.634 45.100 -0.013 0.000 0.804 216 G HN -0.293 8.278 8.290 0.468 0.000 0.535 220 c N 1.809 120.428 118.600 0.031 0.000 3.236 220 c HA 0.239 nan 4.570 nan 0.000 0.208 220 c C -1.822 172.287 174.090 0.032 0.000 1.879 220 c CA -1.031 55.316 56.329 0.030 0.000 1.262 220 c CB -0.296 42.239 42.510 0.042 0.000 2.186 220 c HN 0.006 8.256 8.230 0.033 0.000 0.552 221 Q N -1.672 118.151 119.800 0.039 0.000 2.541 221 Q HA 0.099 nan 4.340 nan 0.000 0.259 221 Q C -2.322 173.712 176.000 0.057 0.000 0.974 221 Q CA -0.772 55.057 55.803 0.044 0.000 0.955 221 Q CB 1.349 30.110 28.738 0.038 0.000 1.517 221 Q HN 0.231 8.518 8.270 0.029 0.000 0.412 222 K N 5.713 126.149 120.400 0.061 0.000 2.530 222 K HA -0.387 nan 4.320 nan 0.000 0.280 222 K C -0.486 176.173 176.600 0.097 0.000 1.004 222 K CA 2.366 58.699 56.287 0.076 0.000 1.071 222 K CB -0.290 32.246 32.500 0.060 0.000 0.876 222 K HN 0.377 8.658 8.250 0.053 0.000 0.487 223 D N -0.612 119.874 120.400 0.143 0.000 2.880 223 D HA -0.440 nan 4.640 nan 0.000 0.198 223 D C -0.817 175.602 176.300 0.197 0.000 1.059 223 D CA 1.324 55.446 54.000 0.205 0.000 1.019 223 D CB -0.778 40.118 40.800 0.160 0.000 1.112 223 D HN 0.559 9.021 8.370 0.154 0.000 0.424 224 V N 1.866 121.843 119.914 0.105 0.000 2.334 224 V HA 0.311 nan 4.120 nan 0.000 0.267 224 V C -2.161 173.895 176.094 -0.064 0.000 1.040 224 V CA -2.774 59.549 62.300 0.040 0.000 0.866 224 V CB -0.060 31.782 31.823 0.033 0.000 1.019 224 V HN -0.386 7.763 8.190 0.092 0.096 0.468 225 P HA 0.226 nan 4.420 nan 0.000 0.276 225 P C -0.787 176.322 177.300 -0.317 0.000 1.252 225 P CA -0.884 61.951 63.100 -0.442 0.000 0.802 225 P CB 1.269 32.416 31.700 -0.922 0.000 1.035 226 G N -2.170 106.474 108.800 -0.260 0.000 2.476 226 G HA2 0.407 nan 3.960 nan 0.000 0.286 226 G HA3 0.407 nan 3.960 nan 0.000 0.286 226 G C -1.422 173.203 174.900 -0.459 0.000 1.177 226 G CA -1.332 43.567 45.100 -0.335 0.000 0.870 226 G HN 0.103 8.271 8.290 -0.203 0.000 0.528 227 V N 0.563 119.985 119.914 -0.821 0.000 2.581 227 V HA 0.771 nan 4.120 nan 0.000 0.303 227 V C -0.987 174.620 176.094 -0.812 0.000 1.041 227 V CA -1.300 60.523 62.300 -0.794 0.000 0.907 227 V CB 1.523 32.521 31.823 -1.375 0.000 0.994 227 V HN 0.344 7.996 8.190 -0.896 0.000 0.442 228 Y N 2.965 123.130 120.300 -0.225 0.000 2.553 228 Y HA 0.413 nan 4.550 nan 0.000 0.347 228 Y C -0.489 175.396 175.900 -0.024 0.000 1.019 228 Y CA -2.256 55.788 58.100 -0.093 0.000 1.032 228 Y CB 4.145 42.560 38.460 -0.075 0.000 1.284 228 Y HN 0.886 9.170 8.280 0.006 0.000 0.466 229 T N 4.664 119.311 114.554 0.155 0.000 2.834 229 T HA -0.009 nan 4.350 nan 0.000 0.298 229 T C -0.664 174.128 174.700 0.153 0.000 0.966 229 T CA 1.100 63.271 62.100 0.117 0.000 1.141 229 T CB -0.201 68.662 68.868 -0.009 0.000 0.905 229 T HN 0.581 8.908 8.240 0.144 0.000 0.535 230 K N 8.195 128.714 120.400 0.199 0.000 2.171 230 K HA 0.117 nan 4.320 nan 0.000 0.274 230 K C 1.001 177.750 176.600 0.249 0.000 1.110 230 K CA -0.588 55.798 56.287 0.165 0.000 0.952 230 K CB -0.036 32.529 32.500 0.110 0.000 1.309 230 K HN 0.136 8.423 8.250 0.229 0.101 0.414 231 V N 6.466 126.494 119.914 0.190 0.000 2.380 231 V HA -0.420 nan 4.120 nan 0.000 0.251 231 V C 1.744 177.942 176.094 0.173 0.000 1.063 231 V CA 3.546 65.973 62.300 0.213 0.000 1.055 231 V CB -0.714 31.172 31.823 0.105 0.000 0.657 231 V HN 0.318 8.582 8.190 0.123 0.000 0.455 232 T N -3.501 111.100 114.554 0.078 0.000 2.849 232 T HA -0.334 nan 4.350 nan 0.000 0.270 232 T C 2.126 176.816 174.700 -0.016 0.000 1.066 232 T CA 3.383 65.499 62.100 0.026 0.000 1.130 232 T CB -0.672 68.194 68.868 -0.004 0.000 0.864 232 T HN 0.443 8.720 8.240 0.062 0.000 0.481 233 N N 1.520 120.174 118.700 -0.078 0.000 2.515 233 N HA -0.085 nan 4.740 nan 0.000 0.185 233 N C 0.354 175.547 175.510 -0.527 0.000 1.109 233 N CA 1.560 54.412 53.050 -0.330 0.000 0.903 233 N CB 0.065 38.238 38.487 -0.524 0.000 0.969 233 N HN -0.267 8.081 8.380 -0.003 0.030 0.450 234 Y N -4.163 116.167 120.300 0.049 0.000 2.557 234 Y HA 0.161 nan 4.550 nan 0.000 0.247 234 Y C -0.015 176.000 175.900 0.192 0.000 1.164 234 Y CA -0.774 57.398 58.100 0.121 0.000 1.218 234 Y CB 0.535 39.034 38.460 0.064 0.000 1.210 234 Y HN -0.017 8.139 8.280 0.132 0.204 0.529 235 L N 0.356 121.693 121.223 0.191 0.000 2.013 235 L HA -0.531 nan 4.340 nan 0.000 0.212 235 L C 1.383 178.326 176.870 0.121 0.000 1.073 235 L CA 3.743 58.663 54.840 0.133 0.000 0.753 235 L CB -0.732 41.364 42.059 0.062 0.000 0.890 235 L HN -0.968 7.332 8.230 0.118 0.000 0.432 236 D N -2.761 117.707 120.400 0.113 0.000 2.117 236 D HA -0.306 nan 4.640 nan 0.000 0.197 236 D C 1.412 177.796 176.300 0.140 0.000 0.987 236 D CA 2.426 56.480 54.000 0.090 0.000 0.829 236 D CB -1.360 39.480 40.800 0.067 0.000 0.961 236 D HN 0.180 8.606 8.370 0.094 0.000 0.460 237 W N 0.792 122.125 121.300 0.054 0.000 2.388 237 W HA -0.254 nan 4.660 nan 0.000 0.294 237 W C 1.598 178.125 176.519 0.012 0.000 1.212 237 W CA 2.972 60.359 57.345 0.071 0.000 1.271 237 W CB 0.359 29.958 29.460 0.233 0.000 1.126 237 W HN -0.542 7.803 8.180 0.399 0.075 0.535 238 I N -0.239 120.475 120.570 0.239 0.000 2.179 238 I HA -0.710 nan 4.170 nan 0.000 0.242 238 I C 2.083 178.048 176.117 -0.253 0.000 1.088 238 I CA 4.084 65.375 61.300 -0.016 0.000 1.357 238 I CB -0.309 37.755 38.000 0.106 0.000 1.051 238 I HN 0.209 8.557 8.210 0.379 0.089 0.409 239 R N -2.022 118.389 120.500 -0.150 0.000 2.070 239 R HA -0.341 nan 4.340 nan 0.000 0.233 239 R C 2.991 179.144 176.300 -0.246 0.000 1.137 239 R CA 1.830 57.817 56.100 -0.188 0.000 0.945 239 R CB -1.181 29.060 30.300 -0.099 0.000 0.845 239 R HN -0.365 7.878 8.270 -0.044 0.000 0.430 240 D N -0.883 119.388 120.400 -0.215 0.000 2.182 240 D HA -0.223 nan 4.640 nan 0.000 0.201 240 D C 1.275 177.366 176.300 -0.347 0.000 0.986 240 D CA 2.967 56.829 54.000 -0.229 0.000 0.847 240 D CB -0.043 40.654 40.800 -0.172 0.000 0.942 240 D HN 0.087 8.366 8.370 -0.152 0.000 0.467 241 N N -3.164 115.214 118.700 -0.536 0.000 2.373 241 N HA -0.015 nan 4.740 nan 0.000 0.181 241 N C 0.241 175.347 175.510 -0.674 0.000 1.082 241 N CA 0.685 53.351 53.050 -0.641 0.000 0.885 241 N CB 0.741 38.611 38.487 -1.029 0.000 0.977 241 N HN -0.528 7.389 8.380 -0.562 0.125 0.462 242 M N 1.628 120.768 119.600 -0.766 0.000 3.442 242 M HA -0.142 nan 4.480 nan 0.000 0.232 242 M C -1.212 174.756 176.300 -0.553 0.000 1.508 242 M CA 0.611 55.205 55.300 -1.175 0.000 1.647 242 M CB -1.038 30.924 32.600 -1.063 0.000 1.126 242 M HN -0.913 6.900 8.290 -0.614 0.109 0.557 243 R N 1.653 122.014 120.500 -0.232 0.000 2.589 243 R HA 0.522 nan 4.340 nan 0.000 0.293 243 R C -2.273 174.197 176.300 0.284 0.000 0.963 243 R CA -4.048 52.077 56.100 0.042 0.000 0.905 243 R CB -0.633 29.655 30.300 -0.020 0.000 1.144 243 R HN -0.095 7.969 8.270 -0.280 0.038 0.459 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.185 63.100 0.142 0.000 0.800 244 P CB 0.000 31.751 31.700 0.085 0.000 0.726