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 1evw_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESADDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.625 177.584 0.069 0.000 1.274 2 A CA 0.000 52.087 52.037 0.084 0.000 0.836 2 A CB 0.000 19.082 19.000 0.136 0.000 0.831 3 L N 2.567 123.836 121.223 0.078 0.000 2.506 3 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 3 L C 1.106 177.980 176.870 0.007 0.000 1.228 3 L CA 0.840 55.692 54.840 0.019 0.000 0.850 3 L CB 0.782 42.838 42.059 -0.005 0.000 1.110 3 L HN 0.844 nan 8.230 nan 0.000 0.496 4 T N -1.114 113.432 114.554 -0.012 0.000 2.918 4 T HA 0.065 4.415 4.350 -0.000 0.000 0.283 4 T C 1.068 175.748 174.700 -0.034 0.000 1.001 4 T CA -0.751 61.340 62.100 -0.016 0.000 1.041 4 T CB 1.314 70.173 68.868 -0.015 0.000 1.028 4 T HN 0.621 nan 8.240 nan 0.000 0.511 5 N N 1.432 120.112 118.700 -0.034 0.000 2.094 5 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 5 N C 2.029 177.504 175.510 -0.059 0.000 1.023 5 N CA 1.947 54.967 53.050 -0.050 0.000 0.857 5 N CB -0.821 37.642 38.487 -0.041 0.000 1.013 5 N HN 0.829 nan 8.380 nan 0.000 0.426 6 A N 0.738 123.531 122.820 -0.046 0.000 1.930 6 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 6 A C 2.228 179.780 177.584 -0.053 0.000 1.175 6 A CA 1.281 53.290 52.037 -0.047 0.000 0.627 6 A CB -0.542 18.437 19.000 -0.034 0.000 0.815 6 A HN 0.517 nan 8.150 nan 0.000 0.443 7 Q N -0.553 119.217 119.800 -0.051 0.000 2.079 7 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 7 Q C 2.044 177.995 176.000 -0.082 0.000 0.974 7 Q CA 1.224 56.993 55.803 -0.056 0.000 0.840 7 Q CB -0.285 28.422 28.738 -0.052 0.000 0.898 7 Q HN 0.602 nan 8.270 nan 0.000 0.430 8 I N 0.990 121.499 120.570 -0.101 0.000 2.099 8 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 8 I C 2.385 178.395 176.117 -0.178 0.000 1.066 8 I CA 1.500 62.703 61.300 -0.161 0.000 1.324 8 I CB -0.997 36.904 38.000 -0.165 0.000 1.037 8 I HN 0.284 nan 8.210 nan 0.000 0.401 9 L N 0.699 121.837 121.223 -0.142 0.000 2.129 9 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 9 L C 2.808 179.612 176.870 -0.110 0.000 1.087 9 L CA 1.405 56.164 54.840 -0.135 0.000 0.757 9 L CB -0.710 41.288 42.059 -0.103 0.000 0.896 9 L HN 0.249 nan 8.230 nan 0.000 0.434 10 A N -0.308 122.461 122.820 -0.085 0.000 1.883 10 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 10 A C 2.314 179.875 177.584 -0.039 0.000 1.186 10 A CA 2.007 54.013 52.037 -0.052 0.000 0.624 10 A CB -0.835 18.142 19.000 -0.038 0.000 0.822 10 A HN 0.188 nan 8.150 nan 0.000 0.444 11 V N 0.270 120.144 119.914 -0.066 0.000 2.223 11 V HA -0.303 3.817 4.120 -0.000 0.000 0.244 11 V C 2.402 178.460 176.094 -0.061 0.000 1.045 11 V CA 2.115 64.394 62.300 -0.034 0.000 1.000 11 V CB -0.924 30.791 31.823 -0.180 0.000 0.635 11 V HN 0.582 nan 8.190 nan 0.000 0.445 12 I N 0.339 120.786 120.570 -0.205 0.000 2.147 12 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 12 I C 2.385 178.468 176.117 -0.056 0.000 1.059 12 I CA 2.072 63.234 61.300 -0.230 0.000 1.320 12 I CB -0.564 37.258 38.000 -0.295 0.000 1.021 12 I HN 0.430 nan 8.210 nan 0.000 0.415 13 D N 0.245 120.613 120.400 -0.053 0.000 2.117 13 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 13 D C 2.354 178.659 176.300 0.009 0.000 0.982 13 D CA 1.940 55.924 54.000 -0.026 0.000 0.828 13 D CB -0.098 40.677 40.800 -0.041 0.000 0.967 13 D HN 0.437 nan 8.370 nan 0.000 0.464 14 S N -0.193 115.532 115.700 0.043 0.000 2.382 14 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 14 S C 1.893 176.545 174.600 0.087 0.000 1.027 14 S CA 0.537 58.784 58.200 0.078 0.000 0.991 14 S CB -0.831 62.453 63.200 0.140 0.000 0.823 14 S HN 0.437 nan 8.310 nan 0.000 0.469 15 W N 2.558 123.746 121.300 -0.186 0.000 2.348 15 W HA -0.050 4.610 4.660 -0.000 0.000 0.324 15 W C 2.263 178.613 176.519 -0.282 0.000 1.209 15 W CA 1.802 58.893 57.345 -0.424 0.000 1.275 15 W CB -0.502 28.613 29.460 -0.575 0.000 1.175 15 W HN 0.256 nan 8.180 nan 0.000 0.461 16 E N -0.138 120.131 120.200 0.115 0.000 2.169 16 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 16 E C 2.000 178.437 176.600 -0.271 0.000 1.016 16 E CA 1.839 58.176 56.400 -0.106 0.000 0.817 16 E CB -0.399 29.301 29.700 -0.001 0.000 0.736 16 E HN 0.531 nan 8.360 nan 0.000 0.462 17 E N -0.124 119.964 120.200 -0.187 0.000 2.015 17 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 17 E C 2.157 178.600 176.600 -0.263 0.000 0.991 17 E CA 1.487 57.779 56.400 -0.179 0.000 0.802 17 E CB 0.072 29.713 29.700 -0.098 0.000 0.759 17 E HN 0.166 nan 8.360 nan 0.000 0.447 18 T N 0.832 115.223 114.554 -0.272 0.000 2.746 18 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 18 T C 2.006 176.239 174.700 -0.779 0.000 1.039 18 T CA 1.182 63.084 62.100 -0.330 0.000 1.142 18 T CB -0.204 68.604 68.868 -0.100 0.000 0.866 18 T HN -0.011 nan 8.240 nan 0.000 0.444 19 V N 1.452 120.785 119.914 -0.968 0.000 2.407 19 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 19 V C 2.868 178.422 176.094 -0.900 0.000 1.055 19 V CA 1.832 63.291 62.300 -1.402 0.000 1.049 19 V CB -1.332 29.702 31.823 -1.315 0.000 0.662 19 V HN 0.606 nan 8.190 nan 0.000 0.455 20 G N -0.497 107.952 108.800 -0.586 0.000 2.479 20 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 20 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 20 G C 1.303 176.130 174.900 -0.122 0.000 1.115 20 G CA 0.582 45.486 45.100 -0.326 0.000 0.757 20 G HN 0.611 nan 8.290 nan 0.000 0.560 21 Q N -0.489 119.159 119.800 -0.253 0.000 2.360 21 Q HA 0.210 4.550 4.340 -0.000 0.000 0.202 21 Q C 0.094 176.097 176.000 0.006 0.000 0.915 21 Q CA -0.300 55.436 55.803 -0.110 0.000 0.943 21 Q CB 0.267 28.933 28.738 -0.120 0.000 1.064 21 Q HN 0.528 nan 8.270 nan 0.000 0.511 22 F N 2.813 122.741 119.950 -0.036 0.000 2.506 22 F HA 0.111 4.638 4.527 -0.000 0.000 0.351 22 F C -1.621 174.138 175.800 -0.069 0.000 1.136 22 F CA -2.391 55.565 58.000 -0.074 0.000 1.298 22 F CB 0.256 39.188 39.000 -0.114 0.000 1.145 22 F HN -0.094 nan 8.300 nan 0.000 0.593 23 P HA -0.015 nan 4.420 nan 0.000 0.266 23 P C -0.906 176.315 177.300 -0.132 0.000 1.195 23 P CA 0.008 63.091 63.100 -0.028 0.000 0.768 23 P CB 0.531 32.211 31.700 -0.034 0.000 0.838 24 V N 4.969 124.745 119.914 -0.231 0.000 2.439 24 V HA 0.308 4.428 4.120 -0.000 0.000 0.282 24 V C 0.325 176.269 176.094 -0.249 0.000 1.039 24 V CA -0.350 61.715 62.300 -0.391 0.000 0.913 24 V CB 1.012 32.532 31.823 -0.505 0.000 0.983 24 V HN 0.347 nan 8.190 nan 0.000 0.460 25 I N 3.499 123.917 120.570 -0.254 0.000 2.433 25 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 25 I C 0.270 176.153 176.117 -0.389 0.000 1.001 25 I CA -0.311 60.805 61.300 -0.307 0.000 1.119 25 I CB 1.825 39.616 38.000 -0.350 0.000 1.289 25 I HN 0.541 nan 8.210 nan 0.000 0.438 26 T N 4.890 119.210 114.554 -0.391 0.000 2.728 26 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 26 T C -0.143 174.272 174.700 -0.475 0.000 0.940 26 T CA -0.369 61.491 62.100 -0.399 0.000 1.013 26 T CB 0.379 69.086 68.868 -0.268 0.000 0.912 26 T HN 0.290 nan 8.240 nan 0.000 0.484 27 H N 1.927 120.856 119.070 -0.234 0.000 2.489 27 H HA 0.326 4.882 4.556 -0.000 0.000 0.343 27 H C -0.407 174.803 175.328 -0.196 0.000 1.086 27 H CA -0.643 55.315 56.048 -0.150 0.000 1.198 27 H CB 1.056 30.779 29.762 -0.065 0.000 1.490 27 H HN 0.682 nan 8.280 nan 0.000 0.504 28 H N 1.390 120.514 119.070 0.089 0.000 2.604 28 H HA 0.380 4.936 4.556 0.000 0.000 0.306 28 H C 0.079 175.418 175.328 0.019 0.000 1.075 28 H CA -0.497 55.566 56.048 0.025 0.000 1.357 28 H CB 0.946 30.719 29.762 0.018 0.000 1.426 28 H HN 0.350 nan 8.280 nan 0.000 0.470 29 V N 2.172 122.157 119.914 0.118 0.000 2.914 29 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 29 V C -2.791 173.329 176.094 0.044 0.000 1.084 29 V CA -2.820 59.514 62.300 0.058 0.000 0.963 29 V CB 2.459 34.292 31.823 0.017 0.000 1.025 29 V HN 0.566 nan 8.190 nan 0.000 0.432 30 P HA 0.368 nan 4.420 nan 0.000 0.282 30 P C 0.114 177.409 177.300 -0.009 0.000 1.262 30 P CA -0.209 62.898 63.100 0.011 0.000 0.773 30 P CB 1.524 33.230 31.700 0.010 0.000 0.879 31 L N 2.062 123.278 121.223 -0.013 0.000 2.477 31 L HA 0.422 4.762 4.340 -0.000 0.000 0.220 31 L C 1.330 178.167 176.870 -0.056 0.000 1.106 31 L CA 0.697 55.522 54.840 -0.026 0.000 0.851 31 L CB -0.681 41.371 42.059 -0.012 0.000 0.994 31 L HN 0.668 nan 8.230 nan 0.000 0.462 32 G N -1.303 107.460 108.800 -0.062 0.000 2.479 32 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 32 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 32 G C 0.356 175.226 174.900 -0.050 0.000 1.295 32 G CA -0.478 44.563 45.100 -0.098 0.000 0.922 32 G HN 0.580 nan 8.290 nan 0.000 0.582 33 G N -1.116 107.659 108.800 -0.042 0.000 2.203 33 G HA2 0.350 4.310 3.960 -0.000 0.000 0.263 33 G HA3 0.350 4.310 3.960 -0.000 0.000 0.263 33 G C 2.172 177.073 174.900 0.001 0.000 1.012 33 G CA 1.233 46.327 45.100 -0.011 0.000 0.749 33 G HN 3.064 nan 8.290 nan 0.000 0.512 34 G N -2.051 106.751 108.800 0.005 0.000 2.153 34 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 34 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 34 G C 0.276 175.179 174.900 0.005 0.000 0.994 34 G CA 0.780 45.887 45.100 0.011 0.000 0.698 34 G HN 1.364 nan 8.290 nan 0.000 0.521 35 L N 0.010 121.233 121.223 0.001 0.000 2.334 35 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 35 L C 0.516 177.392 176.870 0.008 0.000 1.036 35 L CA -0.734 54.108 54.840 0.004 0.000 0.807 35 L CB 1.616 43.677 42.059 0.004 0.000 1.231 35 L HN 0.109 nan 8.230 nan 0.000 0.438 36 Q N 0.953 120.764 119.800 0.017 0.000 2.306 36 Q HA 0.664 5.004 4.340 -0.000 0.000 0.265 36 Q C -0.429 175.609 176.000 0.063 0.000 1.022 36 Q CA -0.498 55.328 55.803 0.037 0.000 0.853 36 Q CB 2.503 31.253 28.738 0.022 0.000 1.327 36 Q HN 0.839 nan 8.270 nan 0.000 0.449 37 G N 0.207 109.057 108.800 0.083 0.000 2.949 37 G HA2 0.697 4.657 3.960 -0.000 0.000 0.285 37 G HA3 0.697 4.657 3.960 -0.000 0.000 0.285 37 G C -1.252 173.686 174.900 0.064 0.000 1.395 37 G CA -0.356 44.784 45.100 0.066 0.000 0.901 37 G HN 0.438 nan 8.290 nan 0.000 0.519 38 T N -0.095 114.444 114.554 -0.025 0.000 2.893 38 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 38 T C -1.238 173.338 174.700 -0.207 0.000 1.027 38 T CA -0.327 61.666 62.100 -0.178 0.000 0.988 38 T CB 1.893 70.606 68.868 -0.258 0.000 1.043 38 T HN 0.301 nan 8.240 nan 0.000 0.461 39 L N 1.965 123.012 121.223 -0.292 0.000 2.350 39 L HA 0.595 4.935 4.340 -0.000 0.000 0.260 39 L C -1.215 175.438 176.870 -0.362 0.000 1.015 39 L CA -0.712 54.019 54.840 -0.183 0.000 0.821 39 L CB 2.000 44.029 42.059 -0.050 0.000 1.370 39 L HN 0.745 nan 8.230 nan 0.000 0.416 40 H N -0.126 119.073 119.070 0.216 0.000 2.800 40 H HA 0.525 5.081 4.556 -0.000 0.000 0.322 40 H C -0.994 174.368 175.328 0.056 0.000 0.979 40 H CA -0.443 55.623 56.048 0.029 0.000 1.277 40 H CB 1.256 30.974 29.762 -0.072 0.000 1.484 40 H HN 0.431 nan 8.280 nan 0.000 0.512 41 C N 3.027 122.386 119.300 0.098 0.000 2.358 41 C HA 0.293 4.753 4.460 -0.000 0.000 0.342 41 C C -0.356 174.617 174.990 -0.029 0.000 1.234 41 C CA -0.766 58.327 59.018 0.124 0.000 1.969 41 C CB -0.431 27.444 27.740 0.224 0.000 2.346 41 C HN 0.766 nan 8.230 nan 0.000 0.525 42 Y N 1.754 122.040 120.300 -0.024 0.000 2.676 42 Y HA 0.298 4.848 4.550 0.000 0.000 0.338 42 Y C 0.733 176.646 175.900 0.022 0.000 1.057 42 Y CA -0.148 57.962 58.100 0.018 0.000 1.314 42 Y CB -0.150 38.311 38.460 0.002 0.000 1.164 42 Y HN 0.631 nan 8.280 nan 0.000 0.509 43 E N 3.124 123.337 120.200 0.023 0.000 2.259 43 E HA 0.201 4.551 4.350 -0.000 0.000 0.281 43 E C -0.224 176.108 176.600 -0.447 0.000 1.037 43 E CA -0.578 55.748 56.400 -0.123 0.000 0.854 43 E CB 1.610 31.274 29.700 -0.060 0.000 1.051 43 E HN 0.569 nan 8.360 nan 0.000 0.409 44 I N 4.593 124.697 120.570 -0.777 0.000 2.813 44 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 44 I C -2.100 173.639 176.117 -0.631 0.000 1.196 44 I CA -1.712 58.783 61.300 -1.341 0.000 1.421 44 I CB 0.688 37.776 38.000 -1.520 0.000 1.365 44 I HN 0.340 nan 8.210 nan 0.000 0.591 45 P HA -0.043 nan 4.420 nan 0.000 0.270 45 P C 0.464 177.816 177.300 0.086 0.000 1.221 45 P CA 0.095 63.141 63.100 -0.090 0.000 0.788 45 P CB 0.485 32.183 31.700 -0.003 0.000 0.904 46 L N -0.383 120.914 121.223 0.123 0.000 2.131 46 L HA 0.050 4.389 4.340 -0.000 0.000 0.206 46 L C 1.173 178.239 176.870 0.326 0.000 1.087 46 L CA 1.266 56.224 54.840 0.196 0.000 0.767 46 L CB -0.351 41.783 42.059 0.124 0.000 0.917 46 L HN 0.417 nan 8.230 nan 0.000 0.441 47 A N -1.101 121.879 122.820 0.267 0.000 2.532 47 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 47 A C -0.699 176.769 177.584 -0.194 0.000 1.143 47 A CA -0.249 51.923 52.037 0.225 0.000 0.728 47 A CB 0.746 19.804 19.000 0.096 0.000 1.317 47 A HN 0.021 nan 8.150 nan 0.000 0.414 48 A N 1.272 123.757 122.820 -0.558 0.000 2.483 48 A HA 0.574 4.894 4.320 -0.000 0.000 0.238 48 A C -1.975 175.414 177.584 -0.325 0.000 1.070 48 A CA -0.625 50.934 52.037 -0.798 0.000 0.770 48 A CB -0.815 17.881 19.000 -0.506 0.000 1.008 48 A HN 0.613 nan 8.150 nan 0.000 0.497 49 P HA 0.374 nan 4.420 nan 0.000 0.290 49 P C -0.576 176.567 177.300 -0.262 0.000 1.276 49 P CA -0.205 62.721 63.100 -0.290 0.000 0.808 49 P CB 0.550 32.196 31.700 -0.090 0.000 0.966 50 Y N 1.354 121.716 120.300 0.104 0.000 2.231 50 Y HA 0.346 4.896 4.550 -0.000 0.000 0.294 50 Y C 1.833 177.824 175.900 0.151 0.000 1.120 50 Y CA 1.331 59.449 58.100 0.029 0.000 1.141 50 Y CB -0.544 37.924 38.460 0.013 0.000 1.022 50 Y HN 0.612 nan 8.280 nan 0.000 0.523 51 G N -1.377 107.689 108.800 0.444 0.000 2.427 51 G HA2 0.374 4.334 3.960 -0.000 0.000 0.306 51 G HA3 0.374 4.334 3.960 -0.000 0.000 0.306 51 G C -1.905 173.252 174.900 0.429 0.000 1.280 51 G CA -0.778 44.631 45.100 0.514 0.000 0.837 51 G HN -0.212 nan 8.290 nan 0.000 0.482 52 V N 1.583 121.712 119.914 0.358 0.000 2.370 52 V HA 0.510 4.630 4.120 -0.000 0.000 0.257 52 V C 1.464 177.609 176.094 0.084 0.000 1.064 52 V CA 1.092 63.499 62.300 0.178 0.000 0.975 52 V CB -0.125 31.763 31.823 0.108 0.000 1.067 52 V HN 2.419 nan 8.190 nan 0.000 0.485 53 G N 4.189 113.002 108.800 0.021 0.000 2.141 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 53 G C -0.223 174.586 174.900 -0.151 0.000 0.982 53 G CA -0.297 44.684 45.100 -0.198 0.000 0.662 53 G HN 0.522 nan 8.290 nan 0.000 0.527 54 F N 0.861 120.982 119.950 0.284 0.000 2.450 54 F HA 0.750 5.277 4.527 0.000 0.000 0.332 54 F C 0.551 176.598 175.800 0.411 0.000 1.093 54 F CA -0.007 58.217 58.000 0.373 0.000 1.003 54 F CB 2.203 41.415 39.000 0.353 0.000 1.151 54 F HN 0.387 nan 8.300 nan 0.000 0.474 55 A N 2.969 126.153 122.820 0.607 0.000 2.594 55 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 55 A C -1.571 176.225 177.584 0.353 0.000 1.105 55 A CA -0.920 51.426 52.037 0.516 0.000 0.694 55 A CB 1.991 21.197 19.000 0.343 0.000 1.291 55 A HN 0.642 nan 8.150 nan 0.000 0.410 56 K N 1.229 121.763 120.400 0.224 0.000 2.316 56 K HA 0.211 4.531 4.320 -0.000 0.000 0.267 56 K C -0.280 176.314 176.600 -0.009 0.000 1.025 56 K CA -0.492 55.769 56.287 -0.044 0.000 0.896 56 K CB 0.503 32.896 32.500 -0.179 0.000 1.124 56 K HN 0.738 nan 8.250 nan 0.000 0.451 57 N N 2.810 121.476 118.700 -0.056 0.000 2.353 57 N HA 0.072 4.812 4.740 -0.000 0.000 0.185 57 N C 0.265 175.723 175.510 -0.086 0.000 1.098 57 N CA -0.112 52.923 53.050 -0.025 0.000 0.872 57 N CB 0.834 39.332 38.487 0.018 0.000 0.970 57 N HN 0.548 nan 8.380 nan 0.000 0.467 58 G N -0.340 108.342 108.800 -0.196 0.000 2.576 58 G HA2 0.387 4.347 3.960 -0.000 0.000 0.290 58 G HA3 0.387 4.347 3.960 -0.000 0.000 0.290 58 G C -2.465 172.252 174.900 -0.306 0.000 1.442 58 G CA -0.971 44.009 45.100 -0.200 0.000 0.792 58 G HN -0.264 nan 8.290 nan 0.000 0.491 59 P HA -0.152 nan 4.420 nan 0.000 0.218 59 P C 1.412 178.518 177.300 -0.324 0.000 1.165 59 P CA 2.840 65.828 63.100 -0.186 0.000 0.922 59 P CB 0.083 31.715 31.700 -0.114 0.000 0.794 60 T N -4.913 109.375 114.554 -0.443 0.000 3.374 60 T HA 0.420 4.770 4.350 -0.000 0.000 0.267 60 T C 0.157 174.229 174.700 -1.047 0.000 0.996 60 T CA -0.603 61.096 62.100 -0.669 0.000 0.977 60 T CB 0.002 68.745 68.868 -0.209 0.000 1.149 60 T HN -0.213 nan 8.240 nan 0.000 0.517 61 R N 0.973 120.737 120.500 -1.226 0.000 2.628 61 R HA 0.657 4.997 4.340 -0.000 0.000 0.288 61 R C -1.367 174.429 176.300 -0.841 0.000 0.980 61 R CA -0.973 54.680 56.100 -0.745 0.000 0.891 61 R CB 1.397 31.513 30.300 -0.307 0.000 1.188 61 R HN 0.441 nan 8.270 nan 0.000 0.450 62 W N 1.447 122.854 121.300 0.178 0.000 3.083 62 W HA 0.477 5.137 4.660 -0.000 0.000 0.333 62 W C -0.494 176.214 176.519 0.315 0.000 1.217 62 W CA -0.563 56.894 57.345 0.187 0.000 1.170 62 W CB 1.878 31.432 29.460 0.157 0.000 1.437 62 W HN 0.292 nan 8.180 nan 0.000 0.557 63 Q N 0.798 120.942 119.800 0.574 0.000 2.389 63 Q HA 0.341 4.681 4.340 -0.000 0.000 0.277 63 Q C -1.797 174.535 176.000 0.554 0.000 1.082 63 Q CA -1.031 55.076 55.803 0.507 0.000 0.810 63 Q CB 3.610 32.534 28.738 0.309 0.000 1.374 63 Q HN 0.330 nan 8.270 nan 0.000 0.422 64 Y N 2.159 122.685 120.300 0.378 0.000 2.341 64 Y HA 0.411 4.961 4.550 -0.000 0.000 0.337 64 Y C -0.884 175.147 175.900 0.219 0.000 1.014 64 Y CA -0.469 57.741 58.100 0.182 0.000 1.111 64 Y CB 1.090 39.709 38.460 0.266 0.000 1.194 64 Y HN 0.402 nan 8.280 nan 0.000 0.462 65 K N 7.018 127.210 120.400 -0.348 0.000 2.443 65 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 65 K C -1.561 174.834 176.600 -0.341 0.000 0.933 65 K CA -0.709 55.420 56.287 -0.262 0.000 0.792 65 K CB 1.299 33.707 32.500 -0.154 0.000 1.185 65 K HN 0.790 nan 8.250 nan 0.000 0.425 66 R N 2.162 122.570 120.500 -0.154 0.000 2.628 66 R HA 0.339 4.679 4.340 -0.000 0.000 0.288 66 R C -0.880 175.431 176.300 0.018 0.000 0.980 66 R CA -0.823 55.241 56.100 -0.060 0.000 0.891 66 R CB 2.259 32.613 30.300 0.089 0.000 1.188 66 R HN 0.705 nan 8.270 nan 0.000 0.450 67 T N 2.521 117.081 114.554 0.010 0.000 2.845 67 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 67 T C 0.318 175.055 174.700 0.062 0.000 0.980 67 T CA -0.402 61.725 62.100 0.045 0.000 1.071 67 T CB 0.938 69.813 68.868 0.011 0.000 0.941 67 T HN 0.365 nan 8.240 nan 0.000 0.487 68 I N 3.033 123.665 120.570 0.103 0.000 2.534 68 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 68 I C -0.545 175.615 176.117 0.071 0.000 1.094 68 I CA -0.711 60.624 61.300 0.058 0.000 1.055 68 I CB 1.649 39.640 38.000 -0.015 0.000 1.225 68 I HN 0.512 nan 8.210 nan 0.000 0.435 69 N N 5.629 124.354 118.700 0.041 0.000 2.725 69 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 69 N C 0.331 175.865 175.510 0.040 0.000 1.031 69 N CA 1.444 54.515 53.050 0.036 0.000 0.720 69 N CB -0.723 37.787 38.487 0.038 0.000 0.930 69 N HN 0.888 nan 8.380 nan 0.000 0.543 70 Q N -4.508 115.313 119.800 0.034 0.000 2.481 70 Q HA -0.279 4.060 4.340 -0.000 0.000 0.272 70 Q C -0.782 175.231 176.000 0.022 0.000 1.157 70 Q CA 1.262 57.078 55.803 0.023 0.000 0.935 70 Q CB -2.248 26.497 28.738 0.012 0.000 1.338 70 Q HN 0.724 nan 8.270 nan 0.000 0.494 71 V N -1.324 118.620 119.914 0.050 0.000 2.569 71 V HA 0.700 4.820 4.120 -0.000 0.000 0.301 71 V C 0.040 176.165 176.094 0.052 0.000 1.044 71 V CA -0.359 61.953 62.300 0.021 0.000 0.874 71 V CB 2.111 33.950 31.823 0.026 0.000 1.002 71 V HN 0.322 nan 8.190 nan 0.000 0.424 72 V N 6.077 125.950 119.914 -0.069 0.000 2.715 72 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 72 V C 0.205 176.134 176.094 -0.275 0.000 1.054 72 V CA -0.089 62.154 62.300 -0.094 0.000 1.077 72 V CB 0.482 32.233 31.823 -0.119 0.000 0.972 72 V HN 0.977 nan 8.190 nan 0.000 0.484 73 H N 3.959 122.847 119.070 -0.305 0.000 2.667 73 H HA 0.613 5.169 4.556 -0.000 0.000 0.353 73 H C -0.539 174.226 175.328 -0.939 0.000 1.072 73 H CA -0.693 54.983 56.048 -0.619 0.000 1.214 73 H CB 2.584 32.004 29.762 -0.571 0.000 1.600 73 H HN 0.607 nan 8.280 nan 0.000 0.527 74 R N 2.614 122.551 120.500 -0.938 0.000 2.744 74 R HA 0.365 4.705 4.340 -0.000 0.000 0.279 74 R C -1.339 174.534 176.300 -0.712 0.000 0.977 74 R CA -0.558 55.152 56.100 -0.651 0.000 0.906 74 R CB 2.220 32.366 30.300 -0.257 0.000 1.197 74 R HN 0.510 nan 8.270 nan 0.000 0.463 75 W N 0.665 122.074 121.300 0.181 0.000 3.039 75 W HA 0.393 5.053 4.660 -0.000 0.000 0.354 75 W C -0.291 176.391 176.519 0.271 0.000 1.206 75 W CA -1.387 56.080 57.345 0.204 0.000 1.134 75 W CB 1.154 30.724 29.460 0.184 0.000 1.493 75 W HN 0.770 nan 8.180 nan 0.000 0.591 76 G N 0.717 109.847 108.800 0.549 0.000 2.364 76 G HA2 0.251 4.211 3.960 -0.000 0.000 0.267 76 G HA3 0.251 4.211 3.960 -0.000 0.000 0.267 76 G C 0.960 176.219 174.900 0.598 0.000 1.233 76 G CA 0.176 45.582 45.100 0.510 0.000 0.885 76 G HN 0.473 nan 8.290 nan 0.000 0.490 77 S N 1.793 117.910 115.700 0.696 0.000 2.461 77 S HA -0.251 4.219 4.470 -0.000 0.000 0.249 77 S C 1.346 176.358 174.600 0.687 0.000 1.012 77 S CA 1.894 60.587 58.200 0.821 0.000 0.982 77 S CB -0.347 63.371 63.200 0.864 0.000 0.764 77 S HN 0.743 nan 8.310 nan 0.000 0.506 78 H N 0.114 119.582 119.070 0.663 0.000 2.755 78 H HA 0.242 4.798 4.556 -0.000 0.000 0.273 78 H C 2.180 177.754 175.328 0.410 0.000 1.055 78 H CA 0.748 57.133 56.048 0.563 0.000 1.191 78 H CB 0.441 30.508 29.762 0.509 0.000 1.536 78 H HN 0.647 nan 8.280 nan 0.000 0.529 79 T N -2.235 112.581 114.554 0.436 0.000 3.043 79 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 79 T C 2.048 176.677 174.700 -0.118 0.000 1.094 79 T CA 0.642 62.958 62.100 0.359 0.000 1.127 79 T CB -0.627 68.506 68.868 0.442 0.000 0.905 79 T HN 0.048 nan 8.240 nan 0.000 0.490 80 V N 3.115 122.774 119.914 -0.424 0.000 2.231 80 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 80 V C -0.036 175.495 176.094 -0.937 0.000 1.058 80 V CA 2.338 64.119 62.300 -0.865 0.000 1.022 80 V CB -1.862 29.125 31.823 -1.394 0.000 0.640 80 V HN 0.389 nan 8.190 nan 0.000 0.445 81 P HA -0.171 nan 4.420 nan 0.000 0.219 81 P C 0.580 177.132 177.300 -1.247 0.000 1.145 81 P CA 1.592 63.963 63.100 -1.214 0.000 0.813 81 P CB -0.184 30.678 31.700 -1.395 0.000 0.771 82 F N -2.760 116.793 119.950 -0.662 0.000 2.893 82 F HA 0.226 4.753 4.527 -0.000 0.000 0.340 82 F C 1.174 176.453 175.800 -0.869 0.000 1.300 82 F CA -0.449 57.036 58.000 -0.859 0.000 1.227 82 F CB -0.170 37.989 39.000 -1.402 0.000 1.044 82 F HN -0.265 nan 8.300 nan 0.000 0.512 83 L N 0.282 121.190 121.223 -0.525 0.000 2.492 83 L HA 0.091 4.431 4.340 -0.000 0.000 0.223 83 L C 1.754 178.464 176.870 -0.267 0.000 1.132 83 L CA 0.918 55.512 54.840 -0.409 0.000 0.850 83 L CB -0.406 41.358 42.059 -0.490 0.000 0.966 83 L HN 0.317 nan 8.230 nan 0.000 0.454 84 L N -1.253 119.815 121.223 -0.258 0.000 2.463 84 L HA 0.142 4.482 4.340 -0.000 0.000 0.219 84 L C 1.073 177.871 176.870 -0.119 0.000 1.088 84 L CA 0.423 55.167 54.840 -0.160 0.000 0.849 84 L CB -0.365 41.604 42.059 -0.151 0.000 1.012 84 L HN 0.135 nan 8.230 nan 0.000 0.468 85 E N -0.112 119.983 120.200 -0.175 0.000 2.371 85 E HA 0.203 4.553 4.350 -0.000 0.000 0.257 85 E C -1.956 174.648 176.600 0.006 0.000 1.134 85 E CA -1.425 54.915 56.400 -0.100 0.000 0.919 85 E CB 0.272 29.864 29.700 -0.180 0.000 1.025 85 E HN 0.024 nan 8.360 nan 0.000 0.438 86 P HA 0.048 nan 4.420 nan 0.000 0.274 86 P C -0.485 177.053 177.300 0.396 0.000 1.264 86 P CA 0.098 63.316 63.100 0.196 0.000 0.795 86 P CB 0.398 32.193 31.700 0.158 0.000 1.064 87 D N -1.402 119.176 120.400 0.297 0.000 2.535 87 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 87 D C -0.599 175.766 176.300 0.110 0.000 1.238 87 D CA -0.171 54.011 54.000 0.303 0.000 0.824 87 D CB -0.422 40.532 40.800 0.256 0.000 1.045 87 D HN 0.532 nan 8.370 nan 0.000 0.500 88 N N -0.350 118.403 118.700 0.089 0.000 2.635 88 N HA 0.319 5.059 4.740 -0.000 0.000 0.260 88 N C -2.122 173.404 175.510 0.027 0.000 1.078 88 N CA -0.892 52.170 53.050 0.020 0.000 1.012 88 N CB 1.450 39.950 38.487 0.023 0.000 1.677 88 N HN 0.017 nan 8.380 nan 0.000 0.514 89 I N 1.706 122.273 120.570 -0.004 0.000 2.410 89 I HA 0.509 4.679 4.170 -0.000 0.000 0.286 89 I C -0.411 175.705 176.117 -0.002 0.000 1.009 89 I CA 0.061 61.364 61.300 0.006 0.000 1.111 89 I CB 0.828 38.828 38.000 0.000 0.000 1.262 89 I HN 0.876 nan 8.210 nan 0.000 0.443 90 N N 5.242 123.947 118.700 0.008 0.000 2.725 90 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 90 N C 0.898 176.408 175.510 0.000 0.000 1.103 90 N CA 0.682 53.735 53.050 0.005 0.000 0.707 90 N CB -1.099 37.390 38.487 0.002 0.000 1.043 90 N HN 1.264 nan 8.380 nan 0.000 0.553 91 G N -0.734 108.067 108.800 0.002 0.000 2.179 91 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 91 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 91 G C 0.018 174.911 174.900 -0.011 0.000 0.977 91 G CA 0.697 45.796 45.100 -0.001 0.000 0.641 91 G HN 0.425 nan 8.290 nan 0.000 0.533 92 K N 1.599 121.986 120.400 -0.022 0.000 2.234 92 K HA 0.487 4.807 4.320 -0.000 0.000 0.277 92 K C 0.353 176.912 176.600 -0.069 0.000 1.038 92 K CA -0.209 56.052 56.287 -0.043 0.000 0.888 92 K CB 0.854 33.325 32.500 -0.048 0.000 1.091 92 K HN 0.104 nan 8.250 nan 0.000 0.467 93 T N 2.866 117.374 114.554 -0.076 0.000 2.902 93 T HA 0.009 4.359 4.350 -0.000 0.000 0.301 93 T C 0.153 174.719 174.700 -0.223 0.000 1.012 93 T CA -0.191 61.843 62.100 -0.110 0.000 1.151 93 T CB -0.076 68.742 68.868 -0.084 0.000 0.946 93 T HN 0.554 nan 8.240 nan 0.000 0.542 94 C N 3.535 122.619 119.300 -0.360 0.000 2.351 94 C HA 0.859 5.319 4.460 -0.000 0.000 0.359 94 C C 1.194 175.572 174.990 -1.019 0.000 1.193 94 C CA -0.803 57.776 59.018 -0.732 0.000 2.270 94 C CB 0.674 27.762 27.740 -1.087 0.000 2.369 94 C HN 1.091 nan 8.230 nan 0.000 0.553 95 T N -1.179 112.731 114.554 -1.074 0.000 2.696 95 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 95 T C -0.759 173.518 174.700 -0.706 0.000 1.095 95 T CA -0.525 61.069 62.100 -0.842 0.000 1.026 95 T CB 1.315 69.972 68.868 -0.350 0.000 1.390 95 T HN 1.087 nan 8.240 nan 0.000 0.513 96 A N 0.867 123.595 122.820 -0.153 0.000 2.289 96 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 96 A C 0.209 177.786 177.584 -0.010 0.000 1.208 96 A CA -0.540 51.555 52.037 0.097 0.000 0.845 96 A CB 0.374 19.620 19.000 0.410 0.000 1.125 96 A HN 0.980 nan 8.150 nan 0.000 0.517 97 S N 2.265 117.957 115.700 -0.014 0.000 2.498 97 S HA 0.391 4.861 4.470 -0.000 0.000 0.317 97 S C -0.432 174.223 174.600 0.093 0.000 1.090 97 S CA -0.536 57.645 58.200 -0.033 0.000 1.089 97 S CB 0.122 63.267 63.200 -0.092 0.000 0.997 97 S HN 0.760 nan 8.310 nan 0.000 0.470 98 H N 4.033 123.049 119.070 -0.089 0.000 2.767 98 H HA 0.175 4.731 4.556 -0.000 0.000 0.316 98 H C 0.354 175.523 175.328 -0.265 0.000 1.059 98 H CA -0.601 55.386 56.048 -0.102 0.000 1.461 98 H CB 1.009 30.716 29.762 -0.091 0.000 1.475 98 H HN 0.416 nan 8.280 nan 0.000 0.531 99 L N 3.352 124.508 121.223 -0.112 0.000 2.509 99 L HA -0.044 4.296 4.340 -0.000 0.000 0.222 99 L C 1.958 178.597 176.870 -0.385 0.000 1.123 99 L CA 0.782 55.458 54.840 -0.274 0.000 0.856 99 L CB -0.049 41.932 42.059 -0.131 0.000 0.985 99 L HN 0.745 nan 8.230 nan 0.000 0.456 100 C N -3.840 115.300 119.300 -0.266 0.000 2.912 100 C HA 0.303 4.763 4.460 -0.000 0.000 0.274 100 C C 0.928 175.902 174.990 -0.027 0.000 1.248 100 C CA -0.441 58.474 59.018 -0.172 0.000 1.694 100 C CB -0.655 27.050 27.740 -0.058 0.000 2.024 100 C HN 0.577 nan 8.230 nan 0.000 0.605 101 H N 1.209 120.321 119.070 0.070 0.000 2.862 101 H HA -0.144 4.412 4.556 -0.000 0.000 0.290 101 H C -0.343 175.042 175.328 0.094 0.000 1.211 101 H CA 1.498 57.581 56.048 0.059 0.000 1.140 101 H CB -2.005 27.737 29.762 -0.034 0.000 1.341 101 H HN 0.714 nan 8.280 nan 0.000 0.392 102 N N 0.782 119.655 118.700 0.287 0.000 2.573 102 N HA 0.136 4.876 4.740 -0.000 0.000 0.262 102 N C 1.066 176.821 175.510 0.407 0.000 1.029 102 N CA 0.385 53.580 53.050 0.241 0.000 0.882 102 N CB 0.951 39.522 38.487 0.141 0.000 1.204 102 N HN 0.119 nan 8.380 nan 0.000 0.519 103 T N 2.011 116.780 114.554 0.359 0.000 2.635 103 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 103 T C 1.681 176.660 174.700 0.465 0.000 1.040 103 T CA 1.171 63.528 62.100 0.428 0.000 1.156 103 T CB -0.100 68.960 68.868 0.320 0.000 0.863 103 T HN 0.479 nan 8.240 nan 0.000 0.430 104 R N 0.214 120.893 120.500 0.299 0.000 2.170 104 R HA -0.015 4.325 4.340 -0.000 0.000 0.242 104 R C 1.637 177.895 176.300 -0.071 0.000 1.145 104 R CA 0.537 56.636 56.100 -0.002 0.000 0.984 104 R CB -0.935 29.392 30.300 0.044 0.000 0.869 104 R HN 0.463 nan 8.270 nan 0.000 0.455 105 C N 0.596 119.918 119.300 0.037 0.000 2.662 105 C HA 0.038 4.498 4.460 -0.000 0.000 0.420 105 C C 0.771 175.725 174.990 -0.061 0.000 1.314 105 C CA -0.234 58.799 59.018 0.026 0.000 1.963 105 C CB -0.061 27.700 27.740 0.035 0.000 2.686 105 C HN 0.476 nan 8.230 nan 0.000 0.609 106 H N 1.636 120.722 119.070 0.026 0.000 3.052 106 H HA 0.268 4.824 4.556 -0.000 0.000 0.257 106 H C 0.114 175.434 175.328 -0.013 0.000 1.193 106 H CA -0.158 55.910 56.048 0.034 0.000 1.072 106 H CB -0.150 29.503 29.762 -0.181 0.000 1.685 106 H HN 0.693 nan 8.280 nan 0.000 0.630 107 N N 3.214 121.923 118.700 0.016 0.000 2.427 107 N HA -0.019 4.721 4.740 -0.000 0.000 0.269 107 N C -1.590 173.902 175.510 -0.030 0.000 1.235 107 N CA -1.704 51.236 53.050 -0.182 0.000 0.934 107 N CB 1.147 39.468 38.487 -0.276 0.000 1.121 107 N HN 0.132 nan 8.380 nan 0.000 0.480 108 P HA -0.149 nan 4.420 nan 0.000 0.223 108 P C 1.312 178.667 177.300 0.092 0.000 1.144 108 P CA 0.959 64.131 63.100 0.120 0.000 0.783 108 P CB 0.351 32.092 31.700 0.069 0.000 0.771 109 L N -1.264 119.980 121.223 0.034 0.000 2.376 109 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 109 L C 1.615 178.672 176.870 0.312 0.000 1.133 109 L CA 0.913 55.827 54.840 0.124 0.000 0.816 109 L CB -0.823 41.289 42.059 0.089 0.000 0.933 109 L HN 0.163 nan 8.230 nan 0.000 0.449 110 H N -0.725 118.384 119.070 0.066 0.000 2.472 110 H HA 0.417 4.973 4.556 -0.000 0.000 0.287 110 H C -0.368 174.985 175.328 0.042 0.000 1.112 110 H CA -0.403 55.664 56.048 0.032 0.000 1.021 110 H CB 0.501 30.262 29.762 -0.002 0.000 1.635 110 H HN 0.160 nan 8.280 nan 0.000 0.559 111 L N 0.549 121.925 121.223 0.255 0.000 2.403 111 L HA 0.584 4.924 4.340 -0.000 0.000 0.253 111 L C -0.728 176.363 176.870 0.367 0.000 1.045 111 L CA -1.052 53.984 54.840 0.328 0.000 0.845 111 L CB 2.672 45.022 42.059 0.484 0.000 1.447 111 L HN 0.300 nan 8.230 nan 0.000 0.411 112 C N -2.416 117.033 119.300 0.248 0.000 3.292 112 C HA 0.398 4.858 4.460 -0.000 0.000 0.338 112 C C -1.746 172.997 174.990 -0.411 0.000 1.323 112 C CA -0.996 58.020 59.018 -0.004 0.000 1.232 112 C CB 1.316 29.071 27.740 0.025 0.000 1.517 112 C HN 0.947 nan 8.230 nan 0.000 0.470 113 W N 3.085 123.888 121.300 -0.828 0.000 2.278 113 W HA 0.570 5.230 4.660 0.000 0.000 0.317 113 W C -0.488 175.843 176.519 -0.312 0.000 1.030 113 W CA 0.048 56.957 57.345 -0.726 0.000 1.334 113 W CB 0.992 29.997 29.460 -0.758 0.000 1.215 113 W HN 0.999 nan 8.180 nan 0.000 0.405 114 E N 2.302 122.279 120.200 -0.372 0.000 2.430 114 E HA 0.355 4.705 4.350 -0.000 0.000 0.279 114 E C -0.493 175.921 176.600 -0.311 0.000 1.003 114 E CA -0.816 55.423 56.400 -0.268 0.000 0.801 114 E CB 1.317 30.924 29.700 -0.154 0.000 1.313 114 E HN 0.184 nan 8.360 nan 0.000 0.459 115 S N 0.220 115.795 115.700 -0.209 0.000 2.592 115 S HA 0.159 4.629 4.470 -0.000 0.000 0.256 115 S C 1.220 175.731 174.600 -0.148 0.000 1.369 115 S CA 0.107 58.201 58.200 -0.177 0.000 0.984 115 S CB 0.836 63.975 63.200 -0.102 0.000 0.919 115 S HN 0.807 nan 8.310 nan 0.000 0.576 116 A N 0.453 123.203 122.820 -0.117 0.000 1.968 116 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 116 A C 1.843 179.405 177.584 -0.036 0.000 1.169 116 A CA 1.428 53.415 52.037 -0.083 0.000 0.638 116 A CB -0.974 17.985 19.000 -0.068 0.000 0.812 116 A HN 0.852 nan 8.150 nan 0.000 0.446 117 D N 0.271 120.659 120.400 -0.020 0.000 2.084 117 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 117 D C 1.409 177.737 176.300 0.046 0.000 0.985 117 D CA 1.542 55.554 54.000 0.021 0.000 0.826 117 D CB -0.535 40.275 40.800 0.017 0.000 0.978 117 D HN 0.420 nan 8.370 nan 0.000 0.456 118 D N 0.240 120.653 120.400 0.022 0.000 2.116 118 D HA -0.174 4.465 4.640 -0.000 0.000 0.193 118 D C 1.743 178.049 176.300 0.011 0.000 0.998 118 D CA 0.917 54.940 54.000 0.039 0.000 0.836 118 D CB -0.221 40.577 40.800 -0.004 0.000 0.951 118 D HN 0.059 nan 8.370 nan 0.000 0.449 119 N N 0.958 119.639 118.700 -0.033 0.000 2.036 119 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 119 N C 1.396 176.919 175.510 0.021 0.000 1.037 119 N CA 1.308 54.333 53.050 -0.042 0.000 0.855 119 N CB -0.005 38.438 38.487 -0.073 0.000 1.033 119 N HN 0.096 nan 8.380 nan 0.000 0.423 120 K N -0.220 120.214 120.400 0.057 0.000 2.032 120 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 120 K C 2.037 178.771 176.600 0.224 0.000 1.048 120 K CA 1.265 57.624 56.287 0.120 0.000 0.927 120 K CB -0.726 31.880 32.500 0.176 0.000 0.712 120 K HN 0.364 nan 8.250 nan 0.000 0.441 121 G N 1.441 110.399 108.800 0.264 0.000 2.469 121 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 121 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 121 G C 1.518 176.644 174.900 0.377 0.000 1.136 121 G CA 0.767 46.089 45.100 0.370 0.000 0.759 121 G HN 0.308 nan 8.290 nan 0.000 0.562 122 R N -0.063 120.581 120.500 0.238 0.000 2.200 122 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 122 R C 2.282 178.679 176.300 0.163 0.000 1.127 122 R CA 0.866 57.100 56.100 0.223 0.000 0.989 122 R CB -0.176 30.159 30.300 0.058 0.000 0.869 122 R HN 0.241 nan 8.270 nan 0.000 0.459 123 N N -0.423 118.256 118.700 -0.035 0.000 2.205 123 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 123 N C 0.488 175.650 175.510 -0.578 0.000 1.015 123 N CA 1.024 53.756 53.050 -0.529 0.000 0.862 123 N CB 0.040 37.931 38.487 -0.993 0.000 0.986 123 N HN 0.376 nan 8.380 nan 0.000 0.429 124 W N -0.456 120.895 121.300 0.085 0.000 2.991 124 W HA 0.312 4.972 4.660 -0.000 0.000 0.391 124 W C -0.033 176.600 176.519 0.189 0.000 1.054 124 W CA -1.125 56.297 57.345 0.129 0.000 1.856 124 W CB -0.672 28.841 29.460 0.089 0.000 1.132 124 W HN -0.136 nan 8.180 nan 0.000 0.601 125 C N 4.164 123.638 119.300 0.290 0.000 2.632 125 C HA 0.065 4.525 4.460 -0.000 0.000 0.415 125 C C 0.116 175.121 174.990 0.026 0.000 1.332 125 C CA -1.242 57.896 59.018 0.200 0.000 1.874 125 C CB 0.604 28.495 27.740 0.251 0.000 2.596 125 C HN 0.069 nan 8.230 nan 0.000 0.590 126 P HA 0.091 nan 4.420 nan 0.000 0.221 126 P C 0.539 177.588 177.300 -0.419 0.000 1.145 126 P CA 1.927 64.661 63.100 -0.610 0.000 0.795 126 P CB -0.091 31.401 31.700 -0.346 0.000 0.775 127 G N -0.643 108.060 108.800 -0.162 0.000 2.497 127 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 127 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 127 G C -2.506 172.365 174.900 -0.048 0.000 1.288 127 G CA -0.218 44.829 45.100 -0.088 0.000 0.899 127 G HN -0.142 nan 8.290 nan 0.000 0.608 128 P HA -0.036 nan 4.420 nan 0.000 0.223 128 P C 0.935 178.225 177.300 -0.016 0.000 1.151 128 P CA 1.028 64.126 63.100 -0.005 0.000 0.787 128 P CB 0.223 31.925 31.700 0.003 0.000 0.788 129 N N -0.841 117.841 118.700 -0.031 0.000 2.205 129 N HA 0.062 4.802 4.740 -0.000 0.000 0.201 129 N C 1.663 177.146 175.510 -0.046 0.000 1.128 129 N CA 0.382 53.415 53.050 -0.028 0.000 0.867 129 N CB 0.294 38.769 38.487 -0.021 0.000 0.996 129 N HN 0.130 nan 8.380 nan 0.000 0.503 130 G N -0.781 107.970 108.800 -0.081 0.000 2.796 130 G HA2 0.258 4.218 3.960 -0.000 0.000 0.210 130 G HA3 0.258 4.218 3.960 -0.000 0.000 0.210 130 G C 0.784 175.639 174.900 -0.075 0.000 1.146 130 G CA 0.546 45.577 45.100 -0.116 0.000 0.779 130 G HN 0.315 nan 8.290 nan 0.000 0.535 131 G N -1.275 107.493 108.800 -0.053 0.000 2.161 131 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.140 131 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.140 131 G C 0.255 175.138 174.900 -0.029 0.000 1.040 131 G CA -0.161 44.922 45.100 -0.029 0.000 0.735 131 G HN 0.707 nan 8.290 nan 0.000 0.496 132 C N 1.303 120.588 119.300 -0.025 0.000 2.597 132 C HA 0.432 4.892 4.460 -0.000 0.000 0.412 132 C C 2.047 177.024 174.990 -0.022 0.000 1.348 132 C CA 1.127 60.137 59.018 -0.013 0.000 1.769 132 C CB 0.246 28.014 27.740 0.047 0.000 2.641 132 C HN 1.422 nan 8.230 nan 0.000 0.612 133 V N 2.554 122.420 119.914 -0.080 0.000 3.253 133 V HA 0.345 4.465 4.120 -0.000 0.000 0.320 133 V C 0.581 176.649 176.094 -0.044 0.000 1.442 133 V CA -0.066 62.199 62.300 -0.059 0.000 1.097 133 V CB -1.494 30.286 31.823 -0.071 0.000 1.008 133 V HN 0.941 nan 8.190 nan 0.000 0.463 134 H N 1.018 120.102 119.070 0.023 0.000 2.964 134 H HA 0.490 5.046 4.556 -0.000 0.000 0.328 134 H C 1.727 177.067 175.328 0.021 0.000 1.030 134 H CA 0.574 56.636 56.048 0.024 0.000 1.445 134 H CB 1.876 31.654 29.762 0.025 0.000 1.449 134 H HN 0.427 nan 8.280 nan 0.000 0.581 135 A N 3.869 126.784 122.820 0.159 0.000 1.884 135 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 135 A C 0.966 178.602 177.584 0.085 0.000 1.197 135 A CA 1.486 53.580 52.037 0.094 0.000 0.637 135 A CB -0.309 18.737 19.000 0.077 0.000 0.827 135 A HN 0.428 nan 8.150 nan 0.000 0.450 136 V N 0.875 120.840 119.914 0.085 0.000 2.304 136 V HA 0.283 4.403 4.120 -0.000 0.000 0.262 136 V C 0.539 176.671 176.094 0.062 0.000 1.061 136 V CA -0.524 61.811 62.300 0.058 0.000 0.872 136 V CB 0.421 32.266 31.823 0.037 0.000 1.077 136 V HN 0.355 nan 8.190 nan 0.000 0.480 137 V N 5.715 125.671 119.914 0.070 0.000 3.098 137 V HA -0.100 4.020 4.120 -0.000 0.000 0.298 137 V C 0.759 176.878 176.094 0.041 0.000 1.200 137 V CA 0.490 62.834 62.300 0.074 0.000 1.321 137 V CB 0.691 32.545 31.823 0.051 0.000 0.947 137 V HN 1.018 nan 8.190 nan 0.000 0.513 138 C N 5.845 125.177 119.300 0.053 0.000 2.534 138 C HA 0.310 4.770 4.460 -0.000 0.000 0.385 138 C C 1.603 176.583 174.990 -0.017 0.000 1.264 138 C CA -0.509 58.514 59.018 0.008 0.000 2.342 138 C CB 0.441 28.218 27.740 0.061 0.000 2.564 138 C HN 0.899 nan 8.230 nan 0.000 0.603 139 L N 1.391 122.576 121.223 -0.064 0.000 2.554 139 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 139 L C 0.952 177.778 176.870 -0.073 0.000 1.104 139 L CA 0.594 55.383 54.840 -0.084 0.000 0.866 139 L CB -0.456 41.496 42.059 -0.178 0.000 1.047 139 L HN 0.785 nan 8.230 nan 0.000 0.468 140 R N -0.828 119.643 120.500 -0.048 0.000 2.712 140 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 140 R C -1.018 175.294 176.300 0.021 0.000 1.032 140 R CA -0.778 55.313 56.100 -0.015 0.000 0.874 140 R CB 1.059 31.354 30.300 -0.008 0.000 1.256 140 R HN -0.148 nan 8.270 nan 0.000 0.468 141 Q N 1.315 121.115 119.800 -0.001 0.000 2.327 141 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 141 Q C 0.023 176.037 176.000 0.023 0.000 0.952 141 Q CA 0.093 55.878 55.803 -0.030 0.000 0.884 141 Q CB 1.020 29.686 28.738 -0.120 0.000 1.224 141 Q HN 0.809 nan 8.270 nan 0.000 0.422 142 G N 3.643 112.461 108.800 0.031 0.000 2.464 142 G HA2 0.045 4.005 3.960 -0.000 0.000 0.231 142 G HA3 0.045 4.005 3.960 -0.000 0.000 0.231 142 G C -1.991 172.828 174.900 -0.134 0.000 1.267 142 G CA -0.915 44.145 45.100 -0.066 0.000 0.863 142 G HN 0.677 nan 8.290 nan 0.000 0.559 143 P HA 0.103 nan 4.420 nan 0.000 0.249 143 P C 0.928 178.106 177.300 -0.204 0.000 1.229 143 P CA 0.037 63.001 63.100 -0.227 0.000 0.788 143 P CB 0.394 31.916 31.700 -0.296 0.000 1.072 144 L N -2.617 118.432 121.223 -0.289 0.000 2.858 144 L HA 0.282 4.622 4.340 -0.000 0.000 0.251 144 L C 0.410 177.294 176.870 0.023 0.000 1.149 144 L CA -0.961 53.722 54.840 -0.261 0.000 0.955 144 L CB -0.953 40.641 42.059 -0.776 0.000 1.289 144 L HN -0.057 nan 8.230 nan 0.000 0.542 145 Y N 0.616 120.894 120.300 -0.036 0.000 2.610 145 Y HA 0.440 4.990 4.550 -0.000 0.000 0.332 145 Y C 0.787 176.741 175.900 0.089 0.000 1.201 145 Y CA 0.847 59.010 58.100 0.105 0.000 1.465 145 Y CB 0.349 38.847 38.460 0.064 0.000 1.283 145 Y HN 0.118 nan 8.280 nan 0.000 0.563 146 G N 4.662 113.103 108.800 -0.599 0.000 2.324 146 G HA2 0.167 4.127 3.960 -0.000 0.000 0.293 146 G HA3 0.167 4.127 3.960 -0.000 0.000 0.293 146 G C -2.479 172.214 174.900 -0.346 0.000 1.297 146 G CA -0.486 44.327 45.100 -0.478 0.000 0.853 146 G HN 0.457 nan 8.290 nan 0.000 0.535 147 P HA 0.379 nan 4.420 nan 0.000 0.239 147 P C 1.104 178.354 177.300 -0.084 0.000 1.188 147 P CA 1.635 64.653 63.100 -0.136 0.000 0.794 147 P CB 0.396 32.037 31.700 -0.098 0.000 0.937 148 G N 0.147 108.911 108.800 -0.061 0.000 2.728 148 G HA2 0.104 4.064 3.960 -0.000 0.000 0.294 148 G HA3 0.104 4.064 3.960 -0.000 0.000 0.294 148 G C -0.034 174.852 174.900 -0.023 0.000 1.342 148 G CA -0.362 44.722 45.100 -0.027 0.000 0.866 148 G HN 0.458 nan 8.290 nan 0.000 0.534 149 A N -0.591 122.221 122.820 -0.014 0.000 2.643 149 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 149 A C 0.806 178.381 177.584 -0.015 0.000 1.065 149 A CA 1.170 53.199 52.037 -0.013 0.000 0.986 149 A CB -0.013 18.984 19.000 -0.006 0.000 1.212 149 A HN 1.690 nan 8.150 nan 0.000 0.516 150 T N 0.890 115.431 114.554 -0.022 0.000 2.891 150 T HA 0.123 4.473 4.350 -0.000 0.000 0.296 150 T C 1.726 176.413 174.700 -0.021 0.000 1.025 150 T CA 0.632 62.717 62.100 -0.025 0.000 1.149 150 T CB 0.899 69.746 68.868 -0.034 0.000 1.007 150 T HN 0.212 nan 8.240 nan 0.000 0.528 151 V N 2.354 122.257 119.914 -0.019 0.000 2.256 151 V HA 0.187 4.307 4.120 -0.000 0.000 0.240 151 V C 1.238 177.323 176.094 -0.016 0.000 1.036 151 V CA 1.370 63.661 62.300 -0.015 0.000 1.008 151 V CB -0.648 31.167 31.823 -0.013 0.000 0.648 151 V HN 1.017 nan 8.190 nan 0.000 0.453 152 A N -0.172 122.637 122.820 -0.018 0.000 2.343 152 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 152 A C 0.161 177.731 177.584 -0.023 0.000 1.104 152 A CA 0.115 52.141 52.037 -0.018 0.000 0.768 152 A CB 1.144 20.135 19.000 -0.015 0.000 1.213 152 A HN 0.401 nan 8.150 nan 0.000 0.456 153 G N 1.250 110.037 108.800 -0.021 0.000 2.543 153 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 153 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 153 G C -2.211 172.673 174.900 -0.027 0.000 1.310 153 G CA -1.226 43.859 45.100 -0.026 0.000 1.025 153 G HN 0.635 nan 8.290 nan 0.000 0.502 154 P HA 0.217 nan 4.420 nan 0.000 0.271 154 P C -0.849 176.439 177.300 -0.020 0.000 1.216 154 P CA 0.084 63.163 63.100 -0.036 0.000 0.776 154 P CB 1.150 32.825 31.700 -0.043 0.000 0.881 155 Q N 1.079 120.870 119.800 -0.015 0.000 2.617 155 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 155 Q C -1.814 174.206 176.000 0.034 0.000 0.967 155 Q CA -0.902 54.907 55.803 0.010 0.000 0.887 155 Q CB 1.528 30.271 28.738 0.009 0.000 1.516 155 Q HN 0.611 nan 8.270 nan 0.000 0.395 156 Q N 1.826 121.671 119.800 0.074 0.000 2.387 156 Q HA 0.566 4.905 4.340 -0.000 0.000 0.273 156 Q C -0.494 175.566 176.000 0.101 0.000 1.089 156 Q CA -0.953 54.935 55.803 0.142 0.000 0.824 156 Q CB 2.474 31.372 28.738 0.266 0.000 1.367 156 Q HN 0.787 nan 8.270 nan 0.000 0.443 157 R N 1.623 122.187 120.500 0.108 0.000 2.105 157 R HA 0.123 4.463 4.340 -0.000 0.000 0.214 157 R C 1.365 177.691 176.300 0.043 0.000 1.091 157 R CA 1.049 57.187 56.100 0.064 0.000 1.007 157 R CB -0.194 30.144 30.300 0.064 0.000 0.912 157 R HN 0.807 nan 8.270 nan 0.000 0.450 158 G N 0.617 109.451 108.800 0.057 0.000 3.224 158 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.161 158 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.161 158 G C 0.364 175.200 174.900 -0.106 0.000 1.872 158 G CA 0.708 45.781 45.100 -0.046 0.000 1.012 158 G HN 0.343 nan 8.290 nan 0.000 0.504 159 S N -2.018 113.520 115.700 -0.270 0.000 2.565 159 S HA 0.138 4.608 4.470 -0.000 0.000 0.207 159 S C 0.265 174.660 174.600 -0.342 0.000 0.769 159 S CA -0.231 57.842 58.200 -0.213 0.000 0.945 159 S CB -0.790 62.317 63.200 -0.155 0.000 1.653 159 S HN 0.501 nan 8.310 nan 0.000 0.509 160 H N 0.825 119.682 119.070 -0.354 0.000 2.539 160 H HA 0.436 4.992 4.556 -0.000 0.000 0.267 160 H C -0.457 174.384 175.328 -0.812 0.000 0.982 160 H CA 0.529 56.196 56.048 -0.635 0.000 1.146 160 H CB 0.029 29.199 29.762 -0.988 0.000 1.382 160 H HN 0.560 nan 8.280 nan 0.000 0.577 161 F N -0.621 119.376 119.950 0.078 0.000 2.643 161 F HA 0.420 4.947 4.527 -0.000 0.000 0.314 161 F C -0.060 175.751 175.800 0.019 0.000 1.096 161 F CA -1.375 56.654 58.000 0.048 0.000 0.953 161 F CB 1.896 40.922 39.000 0.044 0.000 1.345 161 F HN -0.252 nan 8.300 nan 0.000 0.468 162 V N -1.380 118.678 119.914 0.240 0.000 3.181 162 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 162 V C -1.069 175.080 176.094 0.092 0.000 1.214 162 V CA -0.946 61.427 62.300 0.122 0.000 1.053 162 V CB 1.294 33.163 31.823 0.076 0.000 1.069 162 V HN 0.595 nan 8.190 nan 0.000 0.441 163 V N 0.000 119.944 119.914 0.051 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.315 62.300 0.024 0.000 1.235 163 V CB 0.000 31.829 31.823 0.011 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556