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 2yva_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQERIKACFT ESIQTQIAAA EALPDAISRA AMTLVQSLLN GNKILCCGNG DATA SEQUENCE TSAANAQHFA ASMINRFETE RPSLPAIALN TDNVVLTAIA NDRLHDEVYA DATA SEQUENCE KQVRALGHAG DVLLAISTRG NSRDIVKAVE AAVTRDMTIV ALTGYDGGEL DATA SEQUENCE AGLLGPQDVE IRIPSHRSAR IQEMHMLTVN CLCDLIDNTL FPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 Q N 1.758 121.547 119.800 -0.018 0.000 2.045 2 Q HA -0.166 4.187 4.340 0.022 0.000 0.206 2 Q C 1.463 177.445 176.000 -0.030 0.000 0.991 2 Q CA 2.049 57.832 55.803 -0.034 0.000 0.851 2 Q CB -0.293 28.424 28.738 -0.034 0.000 0.911 2 Q HN 0.622 nan 8.270 nan 0.000 0.418 3 E N 0.333 120.523 120.200 -0.016 0.000 2.077 3 E HA -0.184 4.179 4.350 0.022 0.000 0.193 3 E C 2.175 178.778 176.600 0.005 0.000 0.989 3 E CA 0.652 57.048 56.400 -0.008 0.000 0.800 3 E CB -0.183 29.516 29.700 -0.003 0.000 0.746 3 E HN 0.221 nan 8.360 nan 0.000 0.452 4 R N 0.800 121.305 120.500 0.010 0.000 2.073 4 R HA -0.133 4.220 4.340 0.022 0.000 0.234 4 R C 2.400 178.726 176.300 0.043 0.000 1.134 4 R CA 1.191 57.305 56.100 0.025 0.000 0.952 4 R CB -0.184 30.129 30.300 0.023 0.000 0.850 4 R HN 0.141 nan 8.270 nan 0.000 0.433 5 I N 0.737 121.325 120.570 0.029 0.000 2.226 5 I HA -0.308 3.876 4.170 0.022 0.000 0.245 5 I C 2.116 178.267 176.117 0.057 0.000 1.100 5 I CA 1.514 62.842 61.300 0.047 0.000 1.374 5 I CB -0.218 37.758 38.000 -0.039 0.000 1.057 5 I HN 0.168 nan 8.210 nan 0.000 0.413 6 K N 0.981 121.375 120.400 -0.010 0.000 2.057 6 K HA -0.122 4.211 4.320 0.022 0.000 0.207 6 K C 2.272 178.922 176.600 0.083 0.000 1.049 6 K CA 1.506 57.791 56.287 -0.002 0.000 0.931 6 K CB -0.315 32.169 32.500 -0.027 0.000 0.714 6 K HN 0.307 nan 8.250 nan 0.000 0.440 7 A N 0.999 123.859 122.820 0.067 0.000 1.972 7 A HA -0.203 4.131 4.320 0.022 0.000 0.219 7 A C 2.369 180.009 177.584 0.093 0.000 1.169 7 A CA 1.521 53.597 52.037 0.065 0.000 0.635 7 A CB -1.066 17.960 19.000 0.042 0.000 0.810 7 A HN 0.533 nan 8.150 nan 0.000 0.446 8 C N -1.560 117.822 119.300 0.137 0.000 2.462 8 C HA -0.065 4.409 4.460 0.022 0.000 0.278 8 C C 2.386 177.476 174.990 0.168 0.000 1.253 8 C CA 1.199 60.306 59.018 0.147 0.000 1.713 8 C CB -1.524 26.335 27.740 0.198 0.000 2.049 8 C HN 0.586 nan 8.230 nan 0.000 0.477 9 F N 1.390 121.338 119.950 -0.004 0.000 2.171 9 F HA -0.057 4.472 4.527 0.004 0.000 0.300 9 F C 2.681 178.478 175.800 -0.004 0.000 1.090 9 F CA 2.028 60.026 58.000 -0.003 0.000 1.293 9 F CB -1.250 37.749 39.000 -0.002 0.000 1.013 9 F HN 0.192 nan 8.300 nan 0.000 0.486 10 T N -0.907 113.755 114.554 0.180 0.000 2.746 10 T HA -0.223 4.140 4.350 0.022 0.000 0.267 10 T C 1.926 176.653 174.700 0.045 0.000 1.039 10 T CA 1.521 63.677 62.100 0.093 0.000 1.142 10 T CB -0.280 68.629 68.868 0.069 0.000 0.866 10 T HN 0.334 nan 8.240 nan 0.000 0.444 11 E N 0.507 120.727 120.200 0.034 0.000 2.110 11 E HA -0.146 4.218 4.350 0.022 0.000 0.193 11 E C 2.396 178.984 176.600 -0.021 0.000 0.988 11 E CA 1.198 57.600 56.400 0.003 0.000 0.804 11 E CB -0.147 29.552 29.700 -0.001 0.000 0.745 11 E HN 0.367 nan 8.360 nan 0.000 0.458 12 S N 0.041 115.717 115.700 -0.040 0.000 2.356 12 S HA -0.131 4.352 4.470 0.022 0.000 0.223 12 S C 1.991 176.560 174.600 -0.051 0.000 1.032 12 S CA 1.181 59.334 58.200 -0.079 0.000 1.005 12 S CB -0.275 62.824 63.200 -0.169 0.000 0.867 12 S HN 0.328 nan 8.310 nan 0.000 0.449 13 I N 1.352 121.909 120.570 -0.022 0.000 2.208 13 I HA -0.244 3.939 4.170 0.022 0.000 0.245 13 I C 2.775 178.892 176.117 -0.001 0.000 1.097 13 I CA 1.491 62.791 61.300 -0.000 0.000 1.363 13 I CB -0.430 37.590 38.000 0.034 0.000 1.051 13 I HN 0.421 nan 8.210 nan 0.000 0.413 14 Q N -0.063 119.737 119.800 0.001 0.000 2.124 14 Q HA -0.171 4.182 4.340 0.022 0.000 0.202 14 Q C 2.226 178.220 176.000 -0.010 0.000 0.977 14 Q CA 2.070 57.872 55.803 -0.002 0.000 0.850 14 Q CB -0.281 28.457 28.738 -0.001 0.000 0.901 14 Q HN 0.505 nan 8.270 nan 0.000 0.429 15 T N 1.094 115.635 114.554 -0.021 0.000 2.777 15 T HA -0.155 4.208 4.350 0.022 0.000 0.266 15 T C 1.774 176.461 174.700 -0.021 0.000 1.040 15 T CA 1.096 63.179 62.100 -0.028 0.000 1.141 15 T CB -0.140 68.700 68.868 -0.048 0.000 0.868 15 T HN 0.300 nan 8.240 nan 0.000 0.444 16 Q N 0.292 120.080 119.800 -0.020 0.000 2.124 16 Q HA -0.009 4.344 4.340 0.022 0.000 0.202 16 Q C 2.417 178.416 176.000 -0.002 0.000 0.977 16 Q CA 1.122 56.918 55.803 -0.011 0.000 0.850 16 Q CB -0.400 28.331 28.738 -0.011 0.000 0.901 16 Q HN 0.534 nan 8.270 nan 0.000 0.429 17 I N 0.694 121.264 120.570 -0.001 0.000 2.286 17 I HA -0.253 3.930 4.170 0.022 0.000 0.248 17 I C 2.430 178.548 176.117 0.003 0.000 1.115 17 I CA 0.939 62.241 61.300 0.004 0.000 1.392 17 I CB -0.367 37.636 38.000 0.005 0.000 1.065 17 I HN 0.120 nan 8.210 nan 0.000 0.418 18 A N 0.660 123.479 122.820 -0.001 0.000 1.930 18 A HA -0.107 4.226 4.320 0.022 0.000 0.217 18 A C 2.525 180.111 177.584 0.002 0.000 1.175 18 A CA 1.716 53.753 52.037 -0.000 0.000 0.627 18 A CB -0.712 18.286 19.000 -0.004 0.000 0.815 18 A HN 0.420 nan 8.150 nan 0.000 0.443 19 A N -0.132 122.689 122.820 0.001 0.000 1.898 19 A HA 0.231 4.565 4.320 0.022 0.000 0.216 19 A C 2.465 180.055 177.584 0.009 0.000 1.181 19 A CA 1.776 53.816 52.037 0.005 0.000 0.620 19 A CB -0.967 18.036 19.000 0.005 0.000 0.819 19 A HN 1.057 nan 8.150 nan 0.000 0.442 20 A N -0.386 122.439 122.820 0.009 0.000 2.024 20 A HA -0.160 4.173 4.320 0.022 0.000 0.220 20 A C 1.914 179.503 177.584 0.009 0.000 1.164 20 A CA 1.752 53.795 52.037 0.011 0.000 0.643 20 A CB -0.308 18.699 19.000 0.011 0.000 0.806 20 A HN 0.494 nan 8.150 nan 0.000 0.451 21 E N -0.779 119.426 120.200 0.007 0.000 2.190 21 E HA 0.093 4.456 4.350 0.022 0.000 0.191 21 E C 2.081 178.685 176.600 0.006 0.000 0.978 21 E CA 1.068 57.472 56.400 0.006 0.000 0.839 21 E CB -0.262 29.441 29.700 0.006 0.000 0.787 21 E HN 0.574 nan 8.360 nan 0.000 0.473 22 A N 0.466 123.290 122.820 0.007 0.000 2.115 22 A HA 0.144 4.477 4.320 0.022 0.000 0.211 22 A C 2.031 179.620 177.584 0.007 0.000 1.169 22 A CA 0.133 52.175 52.037 0.007 0.000 0.787 22 A CB -0.062 18.943 19.000 0.008 0.000 0.858 22 A HN 0.101 nan 8.150 nan 0.000 0.474 23 L N -0.992 120.236 121.223 0.008 0.000 2.554 23 L HA 0.080 4.433 4.340 0.022 0.000 0.225 23 L C -1.088 175.785 176.870 0.005 0.000 1.104 23 L CA -0.114 54.731 54.840 0.008 0.000 0.866 23 L CB -0.970 41.097 42.059 0.013 0.000 1.047 23 L HN 0.131 nan 8.230 nan 0.000 0.468 24 P HA -0.190 nan 4.420 nan 0.000 0.216 24 P C 0.926 178.226 177.300 0.000 0.000 1.154 24 P CA 1.474 64.577 63.100 0.004 0.000 0.865 24 P CB 0.093 31.796 31.700 0.005 0.000 0.789 25 D N -1.064 119.335 120.400 -0.001 0.000 2.117 25 D HA -0.101 4.552 4.640 0.022 0.000 0.198 25 D C 1.989 178.285 176.300 -0.007 0.000 0.982 25 D CA 1.550 55.548 54.000 -0.003 0.000 0.828 25 D CB -0.683 40.116 40.800 -0.002 0.000 0.967 25 D HN 0.075 nan 8.370 nan 0.000 0.464 26 A N 0.760 123.576 122.820 -0.007 0.000 1.930 26 A HA -0.092 4.242 4.320 0.022 0.000 0.217 26 A C 2.369 179.941 177.584 -0.019 0.000 1.175 26 A CA 0.692 52.721 52.037 -0.013 0.000 0.627 26 A CB -0.615 18.378 19.000 -0.012 0.000 0.815 26 A HN 0.170 nan 8.150 nan 0.000 0.443 27 I N -0.700 119.862 120.570 -0.015 0.000 2.286 27 I HA -0.202 3.981 4.170 0.022 0.000 0.248 27 I C 2.818 178.925 176.117 -0.017 0.000 1.115 27 I CA 1.453 62.743 61.300 -0.018 0.000 1.392 27 I CB -0.220 37.776 38.000 -0.008 0.000 1.065 27 I HN 0.420 nan 8.210 nan 0.000 0.418 28 S N 0.808 116.501 115.700 -0.011 0.000 2.368 28 S HA -0.151 4.332 4.470 0.022 0.000 0.225 28 S C 2.212 176.803 174.600 -0.014 0.000 1.030 28 S CA 1.201 59.395 58.200 -0.010 0.000 0.999 28 S CB -0.117 63.079 63.200 -0.007 0.000 0.844 28 S HN 0.312 nan 8.310 nan 0.000 0.459 29 R N 0.646 121.136 120.500 -0.016 0.000 2.081 29 R HA -0.007 4.346 4.340 0.022 0.000 0.235 29 R C 2.640 178.925 176.300 -0.026 0.000 1.131 29 R CA 1.262 57.350 56.100 -0.019 0.000 0.960 29 R CB -0.688 29.601 30.300 -0.019 0.000 0.856 29 R HN 0.512 nan 8.270 nan 0.000 0.436 30 A N 1.408 124.208 122.820 -0.034 0.000 1.902 30 A HA -0.115 4.219 4.320 0.022 0.000 0.217 30 A C 2.395 179.956 177.584 -0.039 0.000 1.181 30 A CA 1.719 53.727 52.037 -0.049 0.000 0.623 30 A CB -0.564 18.395 19.000 -0.067 0.000 0.818 30 A HN 0.392 nan 8.150 nan 0.000 0.443 31 A N -0.564 122.241 122.820 -0.026 0.000 1.902 31 A HA -0.112 4.221 4.320 0.022 0.000 0.217 31 A C 2.253 179.832 177.584 -0.008 0.000 1.181 31 A CA 1.788 53.819 52.037 -0.011 0.000 0.623 31 A CB -0.543 18.452 19.000 -0.008 0.000 0.818 31 A HN 0.539 nan 8.150 nan 0.000 0.443 32 M N -0.869 118.723 119.600 -0.013 0.000 2.117 32 M HA -0.129 4.365 4.480 0.022 0.000 0.262 32 M C 2.244 178.536 176.300 -0.012 0.000 1.065 32 M CA 1.946 57.238 55.300 -0.013 0.000 1.114 32 M CB -0.723 31.869 32.600 -0.014 0.000 1.361 32 M HN 0.427 nan 8.290 nan 0.000 0.408 33 T N 1.333 115.877 114.554 -0.016 0.000 2.674 33 T HA -0.095 4.268 4.350 0.022 0.000 0.265 33 T C 1.838 176.533 174.700 -0.009 0.000 1.039 33 T CA 1.229 63.319 62.100 -0.017 0.000 1.150 33 T CB -0.389 68.462 68.868 -0.029 0.000 0.864 33 T HN 0.294 nan 8.240 nan 0.000 0.427 34 L N 0.691 121.910 121.223 -0.006 0.000 2.017 34 L HA -0.094 4.259 4.340 0.022 0.000 0.208 34 L C 2.711 179.600 176.870 0.031 0.000 1.073 34 L CA 0.938 55.791 54.840 0.021 0.000 0.745 34 L CB -0.810 41.277 42.059 0.047 0.000 0.894 34 L HN 0.129 nan 8.230 nan 0.000 0.432 35 V N -0.465 119.460 119.914 0.018 0.000 2.287 35 V HA -0.325 3.809 4.120 0.022 0.000 0.248 35 V C 2.506 178.599 176.094 -0.002 0.000 1.053 35 V CA 1.963 64.267 62.300 0.006 0.000 1.027 35 V CB -0.500 31.316 31.823 -0.012 0.000 0.646 35 V HN 0.442 nan 8.190 nan 0.000 0.447 36 Q N 0.076 119.873 119.800 -0.004 0.000 2.084 36 Q HA -0.171 4.182 4.340 0.022 0.000 0.202 36 Q C 2.479 178.481 176.000 0.003 0.000 0.978 36 Q CA 2.190 57.990 55.803 -0.005 0.000 0.844 36 Q CB -0.665 28.069 28.738 -0.007 0.000 0.898 36 Q HN 0.583 nan 8.270 nan 0.000 0.426 37 S N -0.940 114.766 115.700 0.010 0.000 2.356 37 S HA -0.099 4.384 4.470 0.022 0.000 0.223 37 S C 1.821 176.437 174.600 0.026 0.000 1.032 37 S CA 1.247 59.457 58.200 0.018 0.000 1.005 37 S CB -0.314 62.898 63.200 0.020 0.000 0.867 37 S HN 0.482 nan 8.310 nan 0.000 0.449 38 L N 0.878 122.120 121.223 0.031 0.000 2.046 38 L HA -0.078 4.275 4.340 0.022 0.000 0.208 38 L C 2.487 179.373 176.870 0.026 0.000 1.077 38 L CA 1.105 55.968 54.840 0.039 0.000 0.747 38 L CB -0.524 41.566 42.059 0.050 0.000 0.896 38 L HN 0.340 nan 8.230 nan 0.000 0.432 39 L N -0.186 121.042 121.223 0.008 0.000 2.131 39 L HA -0.190 4.164 4.340 0.022 0.000 0.210 39 L C 1.779 178.651 176.870 0.004 0.000 1.092 39 L CA 0.853 55.690 54.840 -0.004 0.000 0.759 39 L CB -0.429 41.617 42.059 -0.021 0.000 0.903 39 L HN 0.376 nan 8.230 nan 0.000 0.435 40 N N 0.111 118.816 118.700 0.008 0.000 2.461 40 N HA 0.016 4.769 4.740 0.022 0.000 0.188 40 N C 1.319 176.839 175.510 0.017 0.000 1.134 40 N CA 0.970 54.026 53.050 0.010 0.000 0.878 40 N CB 0.584 39.077 38.487 0.009 0.000 0.972 40 N HN 0.397 nan 8.380 nan 0.000 0.456 41 G N 0.217 109.031 108.800 0.024 0.000 2.143 41 G HA2 -0.255 3.718 3.960 0.022 0.000 0.249 41 G HA3 -0.255 3.718 3.960 0.022 0.000 0.249 41 G C 0.220 175.145 174.900 0.041 0.000 0.981 41 G CA -0.251 44.867 45.100 0.030 0.000 0.665 41 G HN 0.303 nan 8.290 nan 0.000 0.528 42 N N 0.393 119.120 118.700 0.044 0.000 2.405 42 N HA 0.551 5.304 4.740 0.022 0.000 0.269 42 N C 0.455 175.999 175.510 0.057 0.000 1.249 42 N CA 0.410 53.494 53.050 0.058 0.000 0.974 42 N CB 0.734 39.251 38.487 0.050 0.000 1.204 42 N HN 0.700 nan 8.380 nan 0.000 0.565 43 K N -0.460 119.974 120.400 0.057 0.000 2.395 43 K HA 0.624 4.957 4.320 0.022 0.000 0.245 43 K C -0.999 175.627 176.600 0.043 0.000 1.017 43 K CA -0.710 55.607 56.287 0.050 0.000 0.852 43 K CB 1.294 33.819 32.500 0.041 0.000 1.311 43 K HN 0.352 nan 8.250 nan 0.000 0.452 44 I N 2.271 122.879 120.570 0.063 0.000 2.382 44 I HA 0.271 4.454 4.170 0.022 0.000 0.286 44 I C -0.733 175.411 176.117 0.045 0.000 1.002 44 I CA -0.909 60.429 61.300 0.064 0.000 1.135 44 I CB 1.360 39.458 38.000 0.164 0.000 1.288 44 I HN 0.347 nan 8.210 nan 0.000 0.448 45 L N 5.851 127.068 121.223 -0.009 0.000 2.289 45 L HA 0.561 4.914 4.340 0.022 0.000 0.285 45 L C -0.734 176.097 176.870 -0.065 0.000 1.049 45 L CA -0.535 54.286 54.840 -0.031 0.000 0.804 45 L CB 1.429 43.458 42.059 -0.049 0.000 1.195 45 L HN 0.640 nan 8.230 nan 0.000 0.428 46 C N 1.845 121.104 119.300 -0.069 0.000 2.561 46 C HA 0.812 5.285 4.460 0.022 0.000 0.319 46 C C 0.047 174.920 174.990 -0.195 0.000 1.198 46 C CA -1.173 57.774 59.018 -0.119 0.000 1.665 46 C CB 0.875 28.586 27.740 -0.048 0.000 2.258 46 C HN 1.035 nan 8.230 nan 0.000 0.493 47 C N 0.658 119.804 119.300 -0.257 0.000 3.082 47 C HA 1.053 5.526 4.460 0.022 0.000 0.324 47 C C -0.308 174.496 174.990 -0.310 0.000 1.210 47 C CA 0.016 58.764 59.018 -0.450 0.000 1.366 47 C CB 0.996 28.284 27.740 -0.752 0.000 1.756 47 C HN 1.589 nan 8.230 nan 0.000 0.485 48 G N 1.679 110.306 108.800 -0.289 0.000 2.547 48 G HA2 0.596 4.569 3.960 0.022 0.000 0.291 48 G HA3 0.596 4.569 3.960 0.022 0.000 0.291 48 G C -2.239 172.691 174.900 0.050 0.000 1.471 48 G CA -0.798 44.262 45.100 -0.066 0.000 0.798 48 G HN 0.976 nan 8.290 nan 0.000 0.504 49 N N -0.322 118.445 118.700 0.112 0.000 2.370 49 N HA 0.629 5.383 4.740 0.022 0.000 0.303 49 N C 0.907 176.470 175.510 0.087 0.000 1.103 49 N CA 0.224 53.355 53.050 0.135 0.000 0.848 49 N CB 2.186 40.753 38.487 0.134 0.000 1.235 49 N HN 1.305 nan 8.380 nan 0.000 0.496 50 G N 0.422 109.268 108.800 0.077 0.000 2.622 50 G HA2 -0.411 3.562 3.960 0.022 0.000 0.307 50 G HA3 -0.411 3.562 3.960 0.022 0.000 0.307 50 G C 0.972 175.906 174.900 0.056 0.000 1.226 50 G CA 0.970 46.104 45.100 0.057 0.000 0.997 50 G HN 0.515 nan 8.290 nan 0.000 0.551 51 T N 0.869 115.454 114.554 0.051 0.000 2.833 51 T HA -0.030 4.333 4.350 0.022 0.000 0.269 51 T C 2.694 177.436 174.700 0.070 0.000 1.054 51 T CA 2.155 64.286 62.100 0.052 0.000 1.135 51 T CB -0.369 68.524 68.868 0.042 0.000 0.869 51 T HN 0.488 nan 8.240 nan 0.000 0.466 52 S N 1.086 116.834 115.700 0.080 0.000 2.402 52 S HA 0.026 4.509 4.470 0.022 0.000 0.229 52 S C 2.525 177.159 174.600 0.057 0.000 1.021 52 S CA 0.769 59.023 58.200 0.090 0.000 0.974 52 S CB -0.398 62.857 63.200 0.093 0.000 0.800 52 S HN 0.610 nan 8.310 nan 0.000 0.484 53 A N 1.510 124.363 122.820 0.054 0.000 1.898 53 A HA 0.128 4.462 4.320 0.022 0.000 0.216 53 A C 2.335 179.950 177.584 0.052 0.000 1.181 53 A CA 1.603 53.664 52.037 0.040 0.000 0.620 53 A CB -0.973 18.064 19.000 0.062 0.000 0.819 53 A HN 0.508 nan 8.150 nan 0.000 0.442 54 A N 0.100 122.959 122.820 0.064 0.000 1.898 54 A HA -0.172 4.161 4.320 0.022 0.000 0.216 54 A C 1.944 179.594 177.584 0.111 0.000 1.181 54 A CA 1.673 53.755 52.037 0.075 0.000 0.620 54 A CB -0.571 18.465 19.000 0.059 0.000 0.819 54 A HN 0.518 nan 8.150 nan 0.000 0.442 55 N N 0.323 119.091 118.700 0.113 0.000 2.244 55 N HA -0.073 4.680 4.740 0.022 0.000 0.183 55 N C 1.851 177.459 175.510 0.164 0.000 1.016 55 N CA 1.348 54.495 53.050 0.161 0.000 0.866 55 N CB -0.421 38.155 38.487 0.148 0.000 0.980 55 N HN 0.472 nan 8.380 nan 0.000 0.430 56 A N 1.036 123.910 122.820 0.091 0.000 1.898 56 A HA -0.137 4.196 4.320 0.022 0.000 0.216 56 A C 2.140 179.795 177.584 0.119 0.000 1.181 56 A CA 1.135 53.211 52.037 0.065 0.000 0.620 56 A CB -0.524 18.465 19.000 -0.018 0.000 0.819 56 A HN 0.306 nan 8.150 nan 0.000 0.442 57 Q N -1.604 118.257 119.800 0.102 0.000 2.124 57 Q HA -0.226 4.127 4.340 0.022 0.000 0.202 57 Q C 2.035 178.111 176.000 0.126 0.000 0.977 57 Q CA 1.649 57.509 55.803 0.096 0.000 0.850 57 Q CB -0.283 28.504 28.738 0.081 0.000 0.901 57 Q HN 0.925 nan 8.270 nan 0.000 0.429 58 H N -0.047 119.074 119.070 0.085 0.000 2.353 58 H HA -0.170 4.399 4.556 0.022 0.000 0.300 58 H C 1.591 176.979 175.328 0.099 0.000 1.090 58 H CA 1.693 57.795 56.048 0.089 0.000 1.327 58 H CB -0.333 29.490 29.762 0.102 0.000 1.383 58 H HN 0.266 nan 8.280 nan 0.000 0.508 59 F N 0.809 120.641 119.950 -0.198 0.000 2.113 59 F HA -0.059 4.481 4.527 0.020 0.000 0.297 59 F C 2.554 178.257 175.800 -0.160 0.000 1.103 59 F CA 1.649 59.502 58.000 -0.244 0.000 1.248 59 F CB -0.944 37.972 39.000 -0.139 0.000 0.999 59 F HN 0.274 nan 8.300 nan 0.000 0.475 60 A N 0.639 123.456 122.820 -0.006 0.000 1.883 60 A HA -0.162 4.171 4.320 0.022 0.000 0.217 60 A C 2.418 179.909 177.584 -0.155 0.000 1.186 60 A CA 2.194 54.191 52.037 -0.066 0.000 0.624 60 A CB -1.671 17.349 19.000 0.034 0.000 0.822 60 A HN 0.539 nan 8.150 nan 0.000 0.444 61 A N -0.845 121.911 122.820 -0.106 0.000 1.933 61 A HA -0.043 4.290 4.320 0.022 0.000 0.218 61 A C 2.407 179.913 177.584 -0.131 0.000 1.175 61 A CA 1.986 53.975 52.037 -0.080 0.000 0.628 61 A CB -0.807 18.191 19.000 -0.004 0.000 0.814 61 A HN 0.459 nan 8.150 nan 0.000 0.444 62 S N -0.616 114.946 115.700 -0.231 0.000 2.399 62 S HA -0.105 4.378 4.470 0.022 0.000 0.231 62 S C 1.973 176.424 174.600 -0.249 0.000 1.022 62 S CA 1.488 59.568 58.200 -0.200 0.000 0.983 62 S CB -0.240 62.775 63.200 -0.308 0.000 0.803 62 S HN 0.479 nan 8.310 nan 0.000 0.480 63 M N 0.578 119.942 119.600 -0.393 0.000 2.171 63 M HA 0.150 4.643 4.480 0.022 0.000 0.260 63 M C 2.019 178.214 176.300 -0.175 0.000 1.087 63 M CA 1.040 56.144 55.300 -0.326 0.000 1.154 63 M CB -1.077 31.259 32.600 -0.440 0.000 1.331 63 M HN 0.218 nan 8.290 nan 0.000 0.431 64 I N 0.727 121.209 120.570 -0.147 0.000 2.286 64 I HA -0.280 3.903 4.170 0.022 0.000 0.248 64 I C 2.065 178.134 176.117 -0.080 0.000 1.115 64 I CA 1.565 62.811 61.300 -0.089 0.000 1.392 64 I CB -1.168 36.794 38.000 -0.064 0.000 1.065 64 I HN 0.402 nan 8.210 nan 0.000 0.418 65 N N 0.758 119.409 118.700 -0.082 0.000 2.531 65 N HA 0.031 4.784 4.740 0.022 0.000 0.223 65 N C 0.479 175.942 175.510 -0.079 0.000 1.023 65 N CA 0.415 53.424 53.050 -0.068 0.000 1.124 65 N CB 0.617 39.075 38.487 -0.048 0.000 1.427 65 N HN 0.293 nan 8.380 nan 0.000 0.558 66 R N -2.655 117.807 120.500 -0.063 0.000 2.765 66 R HA 0.158 4.511 4.340 0.022 0.000 0.277 66 R C -0.908 175.408 176.300 0.028 0.000 1.028 66 R CA -0.674 55.397 56.100 -0.048 0.000 0.860 66 R CB -0.217 30.036 30.300 -0.078 0.000 1.270 66 R HN 0.178 nan 8.270 nan 0.000 0.484 67 F N 0.713 120.596 119.950 -0.112 0.000 2.484 67 F HA 0.450 4.988 4.527 0.018 0.000 0.268 67 F C 0.875 176.648 175.800 -0.045 0.000 0.965 67 F CA 1.286 59.243 58.000 -0.072 0.000 1.119 67 F CB 0.663 39.625 39.000 -0.064 0.000 1.153 67 F HN 0.751 nan 8.300 nan 0.000 0.689 68 E N -1.111 118.970 120.200 -0.198 0.000 2.665 68 E HA 0.151 4.514 4.350 0.022 0.000 0.225 68 E C -0.367 176.069 176.600 -0.273 0.000 0.922 68 E CA 0.090 56.317 56.400 -0.288 0.000 1.242 68 E CB 1.347 30.889 29.700 -0.263 0.000 1.197 68 E HN 0.161 nan 8.360 nan 0.000 0.581 69 T N 0.250 114.630 114.554 -0.291 0.000 2.906 69 T HA 0.253 4.616 4.350 0.022 0.000 0.295 69 T C -1.511 173.047 174.700 -0.237 0.000 1.075 69 T CA -0.651 61.216 62.100 -0.390 0.000 1.005 69 T CB 1.803 70.228 68.868 -0.737 0.000 1.136 69 T HN -0.113 nan 8.240 nan 0.000 0.498 70 E N 2.438 122.517 120.200 -0.202 0.000 2.180 70 E HA 0.473 4.836 4.350 0.022 0.000 0.283 70 E C -0.400 176.056 176.600 -0.240 0.000 1.061 70 E CA -0.201 56.092 56.400 -0.178 0.000 0.861 70 E CB 0.149 29.774 29.700 -0.124 0.000 1.056 70 E HN 0.602 nan 8.360 nan 0.000 0.407 71 R N 2.884 123.182 120.500 -0.336 0.000 2.733 71 R HA 0.600 4.953 4.340 0.022 0.000 0.272 71 R C -2.650 173.354 176.300 -0.494 0.000 1.029 71 R CA -1.631 54.108 56.100 -0.603 0.000 0.888 71 R CB -0.752 28.814 30.300 -1.224 0.000 1.251 71 R HN 0.255 nan 8.270 nan 0.000 0.464 72 P HA 0.090 nan 4.420 nan 0.000 0.268 72 P C -0.631 176.549 177.300 -0.201 0.000 1.208 72 P CA -0.210 62.734 63.100 -0.260 0.000 0.777 72 P CB 0.487 32.099 31.700 -0.146 0.000 0.875 73 S N 1.017 116.647 115.700 -0.117 0.000 2.537 73 S HA 0.169 4.652 4.470 0.022 0.000 0.286 73 S C 0.450 175.019 174.600 -0.052 0.000 1.299 73 S CA -0.248 57.900 58.200 -0.086 0.000 1.067 73 S CB -0.309 62.854 63.200 -0.061 0.000 0.864 73 S HN 0.242 nan 8.310 nan 0.000 0.494 74 L N 5.328 126.521 121.223 -0.050 0.000 2.322 74 L HA 0.427 4.781 4.340 0.022 0.000 0.279 74 L C -1.988 174.870 176.870 -0.019 0.000 1.036 74 L CA -2.401 52.433 54.840 -0.011 0.000 0.807 74 L CB 1.254 43.313 42.059 -0.001 0.000 1.226 74 L HN 0.386 nan 8.230 nan 0.000 0.433 75 P HA 0.163 nan 4.420 nan 0.000 0.271 75 P C -1.086 176.232 177.300 0.030 0.000 1.380 75 P CA 0.079 63.189 63.100 0.017 0.000 0.992 75 P CB 0.671 32.390 31.700 0.032 0.000 1.230 76 A N 4.874 127.704 122.820 0.016 0.000 2.422 76 A HA 0.770 5.103 4.320 0.022 0.000 0.302 76 A C -0.818 176.789 177.584 0.037 0.000 1.041 76 A CA -0.742 51.332 52.037 0.061 0.000 0.708 76 A CB 1.323 20.360 19.000 0.061 0.000 1.257 76 A HN 0.420 nan 8.150 nan 0.000 0.414 77 I N 1.557 122.154 120.570 0.046 0.000 2.533 77 I HA 0.563 4.747 4.170 0.022 0.000 0.290 77 I C 0.389 176.515 176.117 0.016 0.000 1.056 77 I CA -0.643 60.670 61.300 0.022 0.000 1.057 77 I CB 2.212 40.216 38.000 0.007 0.000 1.240 77 I HN 0.750 nan 8.210 nan 0.000 0.423 78 A N 6.488 129.315 122.820 0.011 0.000 2.328 78 A HA 0.614 4.948 4.320 0.022 0.000 0.284 78 A C 0.455 178.019 177.584 -0.033 0.000 1.160 78 A CA -0.352 51.676 52.037 -0.015 0.000 0.818 78 A CB 0.413 19.415 19.000 0.004 0.000 1.087 78 A HN 0.872 nan 8.150 nan 0.000 0.504 79 L N 1.536 122.702 121.223 -0.095 0.000 2.611 79 L HA 0.076 4.429 4.340 0.022 0.000 0.229 79 L C 0.590 177.470 176.870 0.016 0.000 1.137 79 L CA 0.197 55.005 54.840 -0.054 0.000 0.901 79 L CB -0.492 41.512 42.059 -0.093 0.000 1.098 79 L HN 0.907 nan 8.230 nan 0.000 0.456 80 N N -2.079 116.610 118.700 -0.020 0.000 2.467 80 N HA -0.000 4.753 4.740 0.022 0.000 0.278 80 N C 0.803 176.366 175.510 0.088 0.000 1.306 80 N CA 0.220 53.335 53.050 0.108 0.000 0.905 80 N CB 0.183 38.694 38.487 0.040 0.000 1.236 80 N HN 0.050 nan 8.380 nan 0.000 0.509 81 T N -5.710 108.886 114.554 0.070 0.000 2.964 81 T HA 0.088 4.451 4.350 0.022 0.000 0.250 81 T C 0.211 174.940 174.700 0.050 0.000 0.982 81 T CA -0.096 62.036 62.100 0.053 0.000 0.959 81 T CB -0.095 68.794 68.868 0.037 0.000 1.141 81 T HN 0.040 nan 8.240 nan 0.000 0.494 82 D N 3.385 123.817 120.400 0.054 0.000 2.402 82 D HA 0.103 4.756 4.640 0.022 0.000 0.235 82 D C 1.139 177.466 176.300 0.044 0.000 1.226 82 D CA -0.201 53.825 54.000 0.043 0.000 0.918 82 D CB 0.487 41.311 40.800 0.040 0.000 1.043 82 D HN 0.419 nan 8.370 nan 0.000 0.506 83 N N 3.247 121.968 118.700 0.036 0.000 2.289 83 N HA -0.160 4.593 4.740 0.022 0.000 0.184 83 N C 1.501 177.025 175.510 0.023 0.000 1.016 83 N CA 0.718 53.786 53.050 0.031 0.000 0.872 83 N CB -0.225 38.277 38.487 0.025 0.000 0.973 83 N HN 0.226 nan 8.380 nan 0.000 0.433 84 V N 1.043 120.970 119.914 0.022 0.000 2.323 84 V HA -0.144 3.989 4.120 0.022 0.000 0.244 84 V C 2.729 178.834 176.094 0.018 0.000 1.041 84 V CA 1.057 63.367 62.300 0.017 0.000 1.025 84 V CB -0.429 31.403 31.823 0.015 0.000 0.656 84 V HN 0.107 nan 8.190 nan 0.000 0.451 85 V N -0.026 119.902 119.914 0.024 0.000 2.295 85 V HA -0.261 3.872 4.120 0.022 0.000 0.246 85 V C 2.328 178.435 176.094 0.022 0.000 1.049 85 V CA 2.008 64.323 62.300 0.025 0.000 1.024 85 V CB -0.565 31.280 31.823 0.036 0.000 0.648 85 V HN 0.424 nan 8.190 nan 0.000 0.447 86 L N 0.548 121.788 121.223 0.029 0.000 1.994 86 L HA -0.179 4.175 4.340 0.022 0.000 0.208 86 L C 2.772 179.642 176.870 0.000 0.000 1.071 86 L CA 2.257 57.107 54.840 0.017 0.000 0.745 86 L CB -1.268 40.814 42.059 0.038 0.000 0.892 86 L HN 0.575 nan 8.230 nan 0.000 0.431 87 T N -2.935 111.622 114.554 0.005 0.000 3.035 87 T HA 0.024 4.387 4.350 0.022 0.000 0.268 87 T C 1.777 176.477 174.700 -0.000 0.000 1.109 87 T CA 0.747 62.846 62.100 -0.001 0.000 1.119 87 T CB -0.085 68.783 68.868 0.001 0.000 0.900 87 T HN 0.311 nan 8.240 nan 0.000 0.503 88 A N 1.452 124.275 122.820 0.004 0.000 1.898 88 A HA 0.298 4.631 4.320 0.022 0.000 0.214 88 A C 2.303 179.890 177.584 0.005 0.000 1.183 88 A CA 0.704 52.744 52.037 0.005 0.000 0.622 88 A CB -0.580 18.424 19.000 0.007 0.000 0.824 88 A HN 0.532 nan 8.150 nan 0.000 0.444 89 I N -0.092 120.479 120.570 0.002 0.000 2.252 89 I HA -0.221 3.962 4.170 0.022 0.000 0.245 89 I C 2.825 178.951 176.117 0.015 0.000 1.102 89 I CA 1.054 62.354 61.300 -0.000 0.000 1.385 89 I CB -0.276 37.715 38.000 -0.015 0.000 1.064 89 I HN 0.329 nan 8.210 nan 0.000 0.414 90 A N 0.279 123.106 122.820 0.012 0.000 2.172 90 A HA -0.174 4.160 4.320 0.022 0.000 0.216 90 A C 1.745 179.346 177.584 0.028 0.000 1.154 90 A CA 1.127 53.183 52.037 0.032 0.000 0.701 90 A CB -0.641 18.347 19.000 -0.020 0.000 0.789 90 A HN 0.421 nan 8.150 nan 0.000 0.465 91 N N 1.061 119.770 118.700 0.015 0.000 2.441 91 N HA 0.014 4.767 4.740 0.022 0.000 0.225 91 N C -1.086 174.437 175.510 0.021 0.000 1.208 91 N CA 0.251 53.308 53.050 0.011 0.000 0.847 91 N CB -0.197 38.293 38.487 0.005 0.000 1.121 91 N HN 0.408 nan 8.380 nan 0.000 0.479 92 D N -1.029 119.395 120.400 0.041 0.000 2.652 92 D HA 0.127 4.781 4.640 0.022 0.000 0.285 92 D C 0.772 177.109 176.300 0.062 0.000 1.173 92 D CA -0.564 53.458 54.000 0.036 0.000 0.981 92 D CB 1.268 42.077 40.800 0.015 0.000 1.440 92 D HN -0.047 nan 8.370 nan 0.000 0.485 93 R N -0.134 120.381 120.500 0.025 0.000 2.090 93 R HA 0.086 4.439 4.340 0.022 0.000 0.228 93 R C 0.760 177.013 176.300 -0.079 0.000 1.110 93 R CA 0.892 56.998 56.100 0.010 0.000 0.973 93 R CB 0.002 30.296 30.300 -0.010 0.000 0.869 93 R HN 0.297 nan 8.270 nan 0.000 0.440 94 L N 2.061 123.227 121.223 -0.094 0.000 2.990 94 L HA 0.156 4.510 4.340 0.022 0.000 0.231 94 L C 0.578 177.340 176.870 -0.181 0.000 1.341 94 L CA -0.393 54.341 54.840 -0.176 0.000 1.208 94 L CB 0.176 42.173 42.059 -0.104 0.000 1.571 94 L HN 0.360 nan 8.230 nan 0.000 0.453 95 H N -2.725 116.315 119.070 -0.049 0.000 2.518 95 H HA -0.109 4.460 4.556 0.022 0.000 0.289 95 H C 0.971 176.240 175.328 -0.099 0.000 1.051 95 H CA 0.865 56.872 56.048 -0.068 0.000 1.280 95 H CB -0.296 29.430 29.762 -0.059 0.000 1.380 95 H HN 0.297 nan 8.280 nan 0.000 0.566 96 D N 0.866 121.116 120.400 -0.251 0.000 2.336 96 D HA -0.048 4.605 4.640 0.022 0.000 0.229 96 D C 0.705 176.930 176.300 -0.124 0.000 1.061 96 D CA 0.328 54.258 54.000 -0.118 0.000 0.875 96 D CB 0.072 40.782 40.800 -0.151 0.000 0.904 96 D HN 0.659 nan 8.370 nan 0.000 0.525 97 E N 0.568 120.697 120.200 -0.118 0.000 2.444 97 E HA -0.006 4.357 4.350 0.022 0.000 0.191 97 E C 2.222 178.770 176.600 -0.087 0.000 1.041 97 E CA -0.022 56.328 56.400 -0.084 0.000 0.883 97 E CB 0.746 30.408 29.700 -0.064 0.000 1.024 97 E HN 0.190 nan 8.360 nan 0.000 0.470 98 V N -1.444 118.368 119.914 -0.171 0.000 2.324 98 V HA -0.335 3.798 4.120 0.022 0.000 0.250 98 V C 1.875 177.915 176.094 -0.091 0.000 1.060 98 V CA 1.575 63.753 62.300 -0.203 0.000 1.042 98 V CB -1.191 30.395 31.823 -0.396 0.000 0.650 98 V HN 0.280 nan 8.190 nan 0.000 0.450 99 Y N 0.736 121.039 120.300 0.005 0.000 2.301 99 Y HA 0.340 4.904 4.550 0.022 0.000 0.295 99 Y C 2.907 178.801 175.900 -0.010 0.000 1.119 99 Y CA 0.485 58.584 58.100 -0.002 0.000 1.162 99 Y CB -0.401 38.057 38.460 -0.003 0.000 1.046 99 Y HN 0.289 nan 8.280 nan 0.000 0.538 100 A N 1.104 123.996 122.820 0.121 0.000 1.917 100 A HA -0.252 4.081 4.320 0.022 0.000 0.219 100 A C 2.062 179.668 177.584 0.038 0.000 1.182 100 A CA 1.955 54.027 52.037 0.059 0.000 0.633 100 A CB -0.544 18.469 19.000 0.022 0.000 0.819 100 A HN 0.380 nan 8.150 nan 0.000 0.448 101 K N -0.644 119.774 120.400 0.029 0.000 2.063 101 K HA -0.207 4.126 4.320 0.022 0.000 0.208 101 K C 2.345 178.960 176.600 0.025 0.000 1.048 101 K CA 1.806 58.104 56.287 0.018 0.000 0.928 101 K CB -0.240 32.266 32.500 0.011 0.000 0.713 101 K HN 0.663 nan 8.250 nan 0.000 0.442 102 Q N 0.288 120.116 119.800 0.047 0.000 2.119 102 Q HA -0.112 4.241 4.340 0.022 0.000 0.201 102 Q C 2.205 178.211 176.000 0.009 0.000 0.972 102 Q CA 1.198 57.023 55.803 0.037 0.000 0.847 102 Q CB -0.049 28.730 28.738 0.068 0.000 0.903 102 Q HN 0.095 nan 8.270 nan 0.000 0.433 103 V N 1.046 120.970 119.914 0.018 0.000 2.295 103 V HA -0.257 3.876 4.120 0.022 0.000 0.246 103 V C 2.226 178.305 176.094 -0.026 0.000 1.049 103 V CA 1.747 64.040 62.300 -0.011 0.000 1.024 103 V CB -0.513 31.311 31.823 0.002 0.000 0.648 103 V HN 0.296 nan 8.190 nan 0.000 0.447 104 R N -0.006 120.489 120.500 -0.008 0.000 2.091 104 R HA -0.150 4.203 4.340 0.022 0.000 0.238 104 R C 2.408 178.698 176.300 -0.016 0.000 1.136 104 R CA 1.572 57.667 56.100 -0.009 0.000 0.959 104 R CB -0.559 29.741 30.300 0.001 0.000 0.856 104 R HN 0.550 nan 8.270 nan 0.000 0.437 105 A N 0.696 123.507 122.820 -0.016 0.000 1.897 105 A HA -0.069 4.265 4.320 0.022 0.000 0.215 105 A C 2.054 179.607 177.584 -0.052 0.000 1.181 105 A CA 1.087 53.114 52.037 -0.016 0.000 0.620 105 A CB -0.202 18.795 19.000 -0.005 0.000 0.821 105 A HN 0.176 nan 8.150 nan 0.000 0.443 106 L N -0.961 120.205 121.223 -0.094 0.000 2.408 106 L HA 0.207 4.561 4.340 0.022 0.000 0.215 106 L C 1.621 178.247 176.870 -0.407 0.000 1.081 106 L CA 0.078 54.805 54.840 -0.190 0.000 0.840 106 L CB -0.461 41.528 42.059 -0.116 0.000 1.002 106 L HN 0.378 nan 8.230 nan 0.000 0.468 107 G N -0.236 108.403 108.800 -0.269 0.000 2.398 107 G HA2 0.243 4.217 3.960 0.022 0.000 0.246 107 G HA3 0.243 4.217 3.960 0.022 0.000 0.246 107 G C -0.765 173.960 174.900 -0.292 0.000 1.289 107 G CA -0.088 44.855 45.100 -0.261 0.000 0.869 107 G HN 0.104 nan 8.290 nan 0.000 0.543 108 H N 0.195 119.267 119.070 0.005 0.000 2.797 108 H HA 0.572 5.141 4.556 0.022 0.000 0.372 108 H C 0.417 175.746 175.328 0.002 0.000 1.168 108 H CA -0.380 55.670 56.048 0.004 0.000 1.163 108 H CB 1.663 31.428 29.762 0.005 0.000 1.778 108 H HN 0.736 nan 8.280 nan 0.000 0.551 109 A N 0.346 123.250 122.820 0.140 0.000 2.546 109 A HA 0.404 4.738 4.320 0.022 0.000 0.243 109 A C 1.392 179.014 177.584 0.062 0.000 1.063 109 A CA 1.099 53.178 52.037 0.070 0.000 0.757 109 A CB -0.725 18.301 19.000 0.044 0.000 0.991 109 A HN 1.105 nan 8.150 nan 0.000 0.503 110 G N 2.141 110.965 108.800 0.039 0.000 2.232 110 G HA2 -0.181 3.792 3.960 0.022 0.000 0.226 110 G HA3 -0.181 3.792 3.960 0.022 0.000 0.226 110 G C 0.037 174.955 174.900 0.031 0.000 0.996 110 G CA 0.283 45.401 45.100 0.031 0.000 0.626 110 G HN 0.788 nan 8.290 nan 0.000 0.509 111 D N 0.062 120.484 120.400 0.038 0.000 2.371 111 D HA 0.548 5.202 4.640 0.022 0.000 0.242 111 D C 0.463 176.763 176.300 0.001 0.000 1.218 111 D CA 0.136 54.150 54.000 0.023 0.000 0.945 111 D CB 1.689 42.496 40.800 0.012 0.000 1.137 111 D HN 0.244 nan 8.370 nan 0.000 0.464 112 V N 1.219 121.127 119.914 -0.009 0.000 2.680 112 V HA 0.316 4.449 4.120 0.022 0.000 0.309 112 V C -0.508 175.555 176.094 -0.053 0.000 1.052 112 V CA -0.924 61.357 62.300 -0.032 0.000 0.908 112 V CB 2.010 33.810 31.823 -0.039 0.000 1.001 112 V HN 0.288 nan 8.190 nan 0.000 0.431 113 L N 5.258 126.440 121.223 -0.069 0.000 2.280 113 L HA 0.617 4.971 4.340 0.022 0.000 0.287 113 L C -0.761 176.031 176.870 -0.130 0.000 1.023 113 L CA -0.260 54.528 54.840 -0.087 0.000 0.819 113 L CB 1.268 43.286 42.059 -0.068 0.000 1.212 113 L HN 0.638 nan 8.230 nan 0.000 0.420 114 L N 6.091 127.207 121.223 -0.178 0.000 2.270 114 L HA 0.735 5.088 4.340 0.022 0.000 0.286 114 L C -0.226 176.517 176.870 -0.212 0.000 1.059 114 L CA -0.047 54.639 54.840 -0.256 0.000 0.839 114 L CB 0.581 42.383 42.059 -0.428 0.000 1.221 114 L HN 0.748 nan 8.230 nan 0.000 0.431 115 A N 6.773 129.487 122.820 -0.177 0.000 2.288 115 A HA 0.766 5.099 4.320 0.022 0.000 0.320 115 A C -0.595 176.898 177.584 -0.153 0.000 1.217 115 A CA -0.458 51.494 52.037 -0.143 0.000 0.840 115 A CB 0.335 19.279 19.000 -0.093 0.000 1.179 115 A HN 0.686 nan 8.150 nan 0.000 0.504 116 I N 1.994 122.485 120.570 -0.131 0.000 2.418 116 I HA 0.529 4.712 4.170 0.022 0.000 0.287 116 I C -0.005 176.105 176.117 -0.012 0.000 1.008 116 I CA -0.274 60.950 61.300 -0.126 0.000 1.104 116 I CB 2.042 39.968 38.000 -0.123 0.000 1.264 116 I HN 0.561 nan 8.210 nan 0.000 0.438 117 S N 2.758 118.488 115.700 0.049 0.000 2.603 117 S HA 0.248 4.732 4.470 0.022 0.000 0.274 117 S C 0.677 175.390 174.600 0.189 0.000 1.168 117 S CA -0.158 58.103 58.200 0.102 0.000 0.963 117 S CB 1.473 64.706 63.200 0.055 0.000 1.078 117 S HN 0.827 nan 8.310 nan 0.000 0.477 118 T N 2.958 117.614 114.554 0.170 0.000 2.777 118 T HA -0.003 4.361 4.350 0.022 0.000 0.266 118 T C 1.420 176.231 174.700 0.185 0.000 1.040 118 T CA 0.819 63.026 62.100 0.179 0.000 1.141 118 T CB -0.235 68.719 68.868 0.143 0.000 0.868 118 T HN 0.645 nan 8.240 nan 0.000 0.444 119 R N 0.326 120.846 120.500 0.033 0.000 2.282 119 R HA 0.381 4.734 4.340 0.022 0.000 0.195 119 R C 1.782 178.063 176.300 -0.031 0.000 0.909 119 R CA 0.385 56.429 56.100 -0.094 0.000 1.039 119 R CB 0.252 30.373 30.300 -0.298 0.000 1.015 119 R HN 0.554 nan 8.270 nan 0.000 0.513 120 G N 1.525 110.329 108.800 0.008 0.000 2.179 120 G HA2 -0.266 3.707 3.960 0.022 0.000 0.257 120 G HA3 -0.266 3.707 3.960 0.022 0.000 0.257 120 G C 0.313 175.212 174.900 -0.003 0.000 1.010 120 G CA 0.570 45.676 45.100 0.011 0.000 0.736 120 G HN 0.317 nan 8.290 nan 0.000 0.513 121 N N -0.230 118.461 118.700 -0.015 0.000 2.227 121 N HA 0.101 4.854 4.740 0.022 0.000 0.196 121 N C 0.782 176.291 175.510 -0.001 0.000 1.142 121 N CA 0.434 53.475 53.050 -0.014 0.000 0.887 121 N CB 0.376 38.842 38.487 -0.034 0.000 1.022 121 N HN 0.301 nan 8.380 nan 0.000 0.500 122 S N 1.958 117.664 115.700 0.010 0.000 2.596 122 S HA 0.025 4.508 4.470 0.022 0.000 0.298 122 S C 1.456 176.074 174.600 0.031 0.000 1.255 122 S CA -0.144 58.072 58.200 0.026 0.000 1.083 122 S CB 1.052 64.283 63.200 0.051 0.000 0.837 122 S HN 0.152 nan 8.310 nan 0.000 0.499 123 R N 2.767 123.281 120.500 0.023 0.000 2.105 123 R HA -0.135 4.218 4.340 0.022 0.000 0.239 123 R C 1.541 177.850 176.300 0.015 0.000 1.135 123 R CA 1.750 57.859 56.100 0.014 0.000 0.967 123 R CB -0.809 29.494 30.300 0.005 0.000 0.861 123 R HN 0.797 nan 8.270 nan 0.000 0.442 124 D N 0.386 120.796 120.400 0.017 0.000 2.178 124 D HA -0.128 4.525 4.640 0.022 0.000 0.202 124 D C 1.776 178.159 176.300 0.138 0.000 0.974 124 D CA 0.688 54.687 54.000 -0.002 0.000 0.841 124 D CB -0.293 40.398 40.800 -0.183 0.000 0.953 124 D HN 0.103 nan 8.370 nan 0.000 0.478 125 I N 0.703 121.367 120.570 0.158 0.000 2.286 125 I HA -0.138 4.046 4.170 0.022 0.000 0.245 125 I C 2.476 178.640 176.117 0.079 0.000 1.104 125 I CA 0.457 61.847 61.300 0.151 0.000 1.397 125 I CB -0.840 37.219 38.000 0.099 0.000 1.072 125 I HN 0.006 nan 8.210 nan 0.000 0.417 126 V N 1.341 121.285 119.914 0.050 0.000 2.287 126 V HA -0.280 3.853 4.120 0.022 0.000 0.248 126 V C 2.519 178.628 176.094 0.024 0.000 1.053 126 V CA 1.761 64.076 62.300 0.026 0.000 1.027 126 V CB -0.677 31.154 31.823 0.013 0.000 0.646 126 V HN 0.401 nan 8.190 nan 0.000 0.447 127 K N -0.101 120.315 120.400 0.027 0.000 2.148 127 K HA -0.079 4.254 4.320 0.022 0.000 0.204 127 K C 2.244 178.866 176.600 0.036 0.000 1.050 127 K CA 1.270 57.569 56.287 0.019 0.000 0.942 127 K CB -0.321 32.180 32.500 0.001 0.000 0.724 127 K HN 0.494 nan 8.250 nan 0.000 0.446 128 A N 1.009 123.872 122.820 0.072 0.000 1.930 128 A HA -0.099 4.234 4.320 0.022 0.000 0.217 128 A C 2.333 179.934 177.584 0.029 0.000 1.175 128 A CA 1.181 53.264 52.037 0.077 0.000 0.627 128 A CB -0.481 18.592 19.000 0.123 0.000 0.815 128 A HN 0.052 nan 8.150 nan 0.000 0.443 129 V N 0.138 120.063 119.914 0.019 0.000 2.358 129 V HA -0.263 3.870 4.120 0.022 0.000 0.246 129 V C 2.532 178.627 176.094 0.001 0.000 1.047 129 V CA 2.253 64.553 62.300 0.001 0.000 1.035 129 V CB -0.701 31.120 31.823 -0.003 0.000 0.658 129 V HN 0.804 nan 8.190 nan 0.000 0.452 130 E N 0.518 120.721 120.200 0.005 0.000 2.058 130 E HA -0.260 4.103 4.350 0.022 0.000 0.194 130 E C 2.208 178.809 176.600 0.002 0.000 0.997 130 E CA 1.601 58.002 56.400 0.002 0.000 0.801 130 E CB -0.241 29.460 29.700 0.001 0.000 0.746 130 E HN 0.549 nan 8.360 nan 0.000 0.450 131 A N 1.262 124.085 122.820 0.006 0.000 1.902 131 A HA -0.088 4.246 4.320 0.022 0.000 0.217 131 A C 2.443 180.027 177.584 -0.000 0.000 1.181 131 A CA 1.879 53.919 52.037 0.005 0.000 0.623 131 A CB -0.864 18.143 19.000 0.011 0.000 0.818 131 A HN 0.442 nan 8.150 nan 0.000 0.443 132 A N -0.506 122.312 122.820 -0.003 0.000 1.908 132 A HA -0.051 4.282 4.320 0.022 0.000 0.218 132 A C 2.218 179.798 177.584 -0.006 0.000 1.181 132 A CA 1.895 53.926 52.037 -0.010 0.000 0.627 132 A CB -0.991 17.998 19.000 -0.018 0.000 0.818 132 A HN 0.426 nan 8.150 nan 0.000 0.445 133 V N -0.336 119.575 119.914 -0.005 0.000 2.407 133 V HA -0.218 3.915 4.120 0.022 0.000 0.248 133 V C 2.603 178.697 176.094 0.001 0.000 1.055 133 V CA 2.390 64.688 62.300 -0.003 0.000 1.049 133 V CB -1.182 30.639 31.823 -0.004 0.000 0.662 133 V HN 0.597 nan 8.190 nan 0.000 0.455 134 T N -0.531 114.024 114.554 0.002 0.000 3.007 134 T HA -0.073 4.291 4.350 0.022 0.000 0.270 134 T C 1.623 176.329 174.700 0.009 0.000 1.107 134 T CA 0.786 62.889 62.100 0.005 0.000 1.118 134 T CB -0.176 68.694 68.868 0.004 0.000 0.889 134 T HN 0.254 nan 8.240 nan 0.000 0.506 135 R N 1.060 121.565 120.500 0.009 0.000 2.468 135 R HA 0.139 4.492 4.340 0.022 0.000 0.280 135 R C -0.254 176.059 176.300 0.022 0.000 0.963 135 R CA -0.117 55.994 56.100 0.018 0.000 1.083 135 R CB -0.042 30.262 30.300 0.007 0.000 1.200 135 R HN 0.249 nan 8.270 nan 0.000 0.541 136 D N 0.985 121.393 120.400 0.014 0.000 2.723 136 D HA -0.198 4.455 4.640 0.022 0.000 0.236 136 D C -0.190 176.116 176.300 0.011 0.000 1.138 136 D CA 1.038 55.045 54.000 0.013 0.000 0.676 136 D CB -0.986 39.825 40.800 0.018 0.000 1.069 136 D HN 0.273 nan 8.370 nan 0.000 0.430 137 M N -0.392 119.210 119.600 0.004 0.000 2.528 137 M HA 0.282 4.775 4.480 0.022 0.000 0.318 137 M C 0.898 177.192 176.300 -0.011 0.000 1.195 137 M CA -0.230 55.068 55.300 -0.002 0.000 1.000 137 M CB 1.718 34.311 32.600 -0.011 0.000 1.615 137 M HN -0.251 nan 8.290 nan 0.000 0.469 138 T N 2.346 116.891 114.554 -0.016 0.000 2.928 138 T HA 0.595 4.958 4.350 0.022 0.000 0.284 138 T C -0.339 174.339 174.700 -0.037 0.000 1.008 138 T CA -0.566 61.520 62.100 -0.023 0.000 1.057 138 T CB 0.912 69.767 68.868 -0.022 0.000 1.018 138 T HN 0.300 nan 8.240 nan 0.000 0.493 139 I N 2.281 122.826 120.570 -0.042 0.000 2.474 139 I HA 0.477 4.660 4.170 0.022 0.000 0.294 139 I C -0.481 175.593 176.117 -0.072 0.000 1.005 139 I CA -0.992 60.273 61.300 -0.058 0.000 1.113 139 I CB 1.576 39.547 38.000 -0.047 0.000 1.289 139 I HN 0.293 nan 8.210 nan 0.000 0.436 140 V N 4.894 124.746 119.914 -0.103 0.000 2.407 140 V HA 0.684 4.817 4.120 0.022 0.000 0.291 140 V C 0.147 176.156 176.094 -0.141 0.000 1.018 140 V CA -0.596 61.631 62.300 -0.123 0.000 0.842 140 V CB 1.620 33.346 31.823 -0.162 0.000 0.996 140 V HN 0.887 nan 8.190 nan 0.000 0.426 141 A N 6.467 129.216 122.820 -0.118 0.000 2.303 141 A HA 0.849 5.182 4.320 0.022 0.000 0.320 141 A C -0.771 176.725 177.584 -0.147 0.000 1.192 141 A CA -0.511 51.453 52.037 -0.122 0.000 0.821 141 A CB 0.777 19.733 19.000 -0.074 0.000 1.188 141 A HN 0.792 nan 8.150 nan 0.000 0.492 142 L N 3.539 124.622 121.223 -0.234 0.000 2.265 142 L HA 0.514 4.867 4.340 0.022 0.000 0.289 142 L C 0.616 177.332 176.870 -0.258 0.000 1.033 142 L CA -0.280 54.332 54.840 -0.380 0.000 0.814 142 L CB 1.229 42.826 42.059 -0.769 0.000 1.203 142 L HN 0.969 nan 8.230 nan 0.000 0.423 143 T N -0.235 114.335 114.554 0.027 0.000 2.773 143 T HA 0.917 5.280 4.350 0.022 0.000 0.278 143 T C -0.090 174.772 174.700 0.269 0.000 1.011 143 T CA -0.470 61.733 62.100 0.172 0.000 1.014 143 T CB 2.476 71.386 68.868 0.071 0.000 1.293 143 T HN 0.615 nan 8.240 nan 0.000 0.554 144 G N -1.965 106.930 108.800 0.158 0.000 2.782 144 G HA2 0.578 4.551 3.960 0.022 0.000 0.304 144 G HA3 0.578 4.551 3.960 0.022 0.000 0.304 144 G C -1.050 173.873 174.900 0.039 0.000 1.315 144 G CA -0.541 44.590 45.100 0.051 0.000 0.791 144 G HN 0.848 nan 8.290 nan 0.000 0.519 145 Y N -0.421 119.665 120.300 -0.357 0.000 2.831 145 Y HA -0.390 4.176 4.550 0.028 0.000 0.469 145 Y C 2.116 177.764 175.900 -0.421 0.000 1.152 145 Y CA 2.690 60.316 58.100 -0.790 0.000 2.680 145 Y CB -0.796 37.373 38.460 -0.486 0.000 1.183 145 Y HN 0.727 nan 8.280 nan 0.000 0.623 146 D N 0.158 120.569 120.400 0.018 0.000 2.363 146 D HA 0.384 5.037 4.640 0.022 0.000 0.214 146 D C 1.460 177.793 176.300 0.055 0.000 1.093 146 D CA 0.771 54.821 54.000 0.082 0.000 0.837 146 D CB 0.624 41.505 40.800 0.135 0.000 0.948 146 D HN 1.075 nan 8.370 nan 0.000 0.507 147 G N -0.524 108.304 108.800 0.047 0.000 2.241 147 G HA2 -0.124 3.849 3.960 0.022 0.000 0.244 147 G HA3 -0.124 3.849 3.960 0.022 0.000 0.244 147 G C 1.094 176.009 174.900 0.025 0.000 0.998 147 G CA 0.289 45.412 45.100 0.037 0.000 0.621 147 G HN 1.232 nan 8.290 nan 0.000 0.519 148 G N 0.037 108.849 108.800 0.020 0.000 2.591 148 G HA2 -0.223 3.750 3.960 0.022 0.000 0.278 148 G HA3 -0.223 3.750 3.960 0.022 0.000 0.278 148 G C 0.781 175.685 174.900 0.006 0.000 1.293 148 G CA 0.979 46.081 45.100 0.004 0.000 0.930 148 G HN 0.803 nan 8.290 nan 0.000 0.562 149 E N -0.754 119.447 120.200 0.001 0.000 2.118 149 E HA -0.135 4.228 4.350 0.022 0.000 0.195 149 E C 2.716 179.317 176.600 0.003 0.000 0.992 149 E CA 1.491 57.892 56.400 0.002 0.000 0.804 149 E CB -0.257 29.443 29.700 -0.000 0.000 0.741 149 E HN 0.452 nan 8.360 nan 0.000 0.458 150 L N 1.120 122.345 121.223 0.003 0.000 2.013 150 L HA -0.185 4.168 4.340 0.022 0.000 0.212 150 L C 2.236 179.105 176.870 -0.001 0.000 1.073 150 L CA 2.272 57.113 54.840 0.001 0.000 0.753 150 L CB -0.836 41.224 42.059 0.002 0.000 0.890 150 L HN 0.061 nan 8.230 nan 0.000 0.432 151 A N -0.873 121.950 122.820 0.004 0.000 1.972 151 A HA -0.059 4.274 4.320 0.022 0.000 0.219 151 A C 2.153 179.738 177.584 0.003 0.000 1.169 151 A CA 1.409 53.449 52.037 0.004 0.000 0.635 151 A CB -1.367 17.641 19.000 0.012 0.000 0.810 151 A HN 0.547 nan 8.150 nan 0.000 0.446 152 G N -1.215 107.588 108.800 0.004 0.000 2.920 152 G HA2 0.302 4.275 3.960 0.022 0.000 0.208 152 G HA3 0.302 4.275 3.960 0.022 0.000 0.208 152 G C 0.893 175.793 174.900 -0.000 0.000 1.159 152 G CA 0.225 45.327 45.100 0.003 0.000 0.784 152 G HN 0.427 nan 8.290 nan 0.000 0.535 153 L N 0.258 121.479 121.223 -0.002 0.000 2.857 153 L HA 0.420 4.773 4.340 0.022 0.000 0.249 153 L C -0.001 176.864 176.870 -0.008 0.000 1.172 153 L CA -0.099 54.738 54.840 -0.004 0.000 0.980 153 L CB 0.294 42.351 42.059 -0.004 0.000 1.299 153 L HN 0.035 nan 8.230 nan 0.000 0.535 154 L N 0.138 121.355 121.223 -0.009 0.000 2.295 154 L HA 0.566 4.919 4.340 0.022 0.000 0.285 154 L C 0.860 177.724 176.870 -0.010 0.000 1.035 154 L CA -0.451 54.381 54.840 -0.013 0.000 0.806 154 L CB 1.385 43.434 42.059 -0.016 0.000 1.214 154 L HN -0.020 nan 8.230 nan 0.000 0.426 155 G N 1.910 110.703 108.800 -0.011 0.000 2.543 155 G HA2 0.354 4.328 3.960 0.022 0.000 0.290 155 G HA3 0.354 4.328 3.960 0.022 0.000 0.290 155 G C -1.528 173.366 174.900 -0.010 0.000 1.310 155 G CA -0.797 44.297 45.100 -0.009 0.000 1.025 155 G HN 0.520 nan 8.290 nan 0.000 0.502 156 P HA -0.093 nan 4.420 nan 0.000 0.220 156 P C 1.039 178.333 177.300 -0.011 0.000 1.148 156 P CA 1.160 64.255 63.100 -0.008 0.000 0.803 156 P CB 0.322 32.018 31.700 -0.006 0.000 0.782 157 Q N -0.626 119.167 119.800 -0.011 0.000 2.425 157 Q HA 0.049 4.403 4.340 0.022 0.000 0.204 157 Q C 0.216 176.204 176.000 -0.019 0.000 0.933 157 Q CA 0.131 55.926 55.803 -0.013 0.000 0.939 157 Q CB 0.106 28.837 28.738 -0.011 0.000 1.044 157 Q HN 0.377 nan 8.270 nan 0.000 0.513 158 D N 0.105 120.493 120.400 -0.020 0.000 2.388 158 D HA 0.301 4.954 4.640 0.022 0.000 0.254 158 D C -0.521 175.761 176.300 -0.030 0.000 1.111 158 D CA -0.277 53.706 54.000 -0.028 0.000 0.993 158 D CB 1.946 42.730 40.800 -0.028 0.000 1.118 158 D HN -0.240 nan 8.370 nan 0.000 0.502 159 V N 0.602 120.492 119.914 -0.041 0.000 2.577 159 V HA 0.242 4.375 4.120 0.022 0.000 0.303 159 V C -0.105 175.960 176.094 -0.048 0.000 1.042 159 V CA -0.808 61.468 62.300 -0.041 0.000 0.872 159 V CB 1.902 33.697 31.823 -0.046 0.000 0.998 159 V HN 0.442 nan 8.190 nan 0.000 0.423 160 E N 4.476 124.654 120.200 -0.036 0.000 2.179 160 E HA 0.622 4.985 4.350 0.022 0.000 0.275 160 E C -1.349 175.233 176.600 -0.030 0.000 0.945 160 E CA -0.689 55.690 56.400 -0.036 0.000 0.792 160 E CB 1.646 31.335 29.700 -0.019 0.000 1.125 160 E HN 0.689 nan 8.360 nan 0.000 0.397 161 I N 5.095 125.642 120.570 -0.039 0.000 2.464 161 I HA 0.289 4.473 4.170 0.022 0.000 0.277 161 I C -0.076 176.048 176.117 0.011 0.000 1.040 161 I CA -0.481 60.806 61.300 -0.021 0.000 1.153 161 I CB 1.095 39.070 38.000 -0.043 0.000 1.274 161 I HN 0.320 nan 8.210 nan 0.000 0.469 162 R N 6.613 127.128 120.500 0.025 0.000 2.198 162 R HA 0.401 4.754 4.340 0.022 0.000 0.339 162 R C -0.301 176.027 176.300 0.046 0.000 1.020 162 R CA -0.799 55.329 56.100 0.047 0.000 0.864 162 R CB 0.691 31.010 30.300 0.032 0.000 1.105 162 R HN 0.413 nan 8.270 nan 0.000 0.463 163 I N 7.181 127.792 120.570 0.069 0.000 2.683 163 I HA 0.051 4.234 4.170 0.022 0.000 0.286 163 I C -1.641 174.463 176.117 -0.021 0.000 1.175 163 I CA -2.561 58.750 61.300 0.018 0.000 1.429 163 I CB 0.682 38.666 38.000 -0.027 0.000 1.371 163 I HN 0.499 nan 8.210 nan 0.000 0.569 164 P HA 0.102 nan 4.420 nan 0.000 0.237 164 P C -0.277 177.010 177.300 -0.020 0.000 1.788 164 P CA 0.129 63.228 63.100 -0.002 0.000 1.061 164 P CB 0.476 32.179 31.700 0.005 0.000 1.967 165 S N 1.710 117.373 115.700 -0.062 0.000 2.567 165 S HA 0.408 4.891 4.470 0.022 0.000 0.270 165 S C -0.965 173.446 174.600 -0.315 0.000 1.152 165 S CA -0.497 57.636 58.200 -0.112 0.000 0.835 165 S CB 0.843 63.945 63.200 -0.162 0.000 1.115 165 S HN 0.307 nan 8.310 nan 0.000 0.459 166 H N 1.056 119.830 119.070 -0.493 0.000 2.562 166 H HA 0.472 5.040 4.556 0.020 0.000 0.249 166 H C -0.075 174.798 175.328 -0.758 0.000 1.195 166 H CA -0.095 55.394 56.048 -0.930 0.000 0.938 166 H CB 0.529 30.071 29.762 -0.366 0.000 1.891 166 H HN 0.408 nan 8.280 nan 0.000 0.595 167 R N -0.068 120.150 120.500 -0.470 0.000 2.473 167 R HA 0.302 4.655 4.340 0.022 0.000 0.303 167 R C 0.303 176.528 176.300 -0.126 0.000 1.002 167 R CA -0.111 55.891 56.100 -0.164 0.000 0.884 167 R CB 0.879 31.128 30.300 -0.085 0.000 1.173 167 R HN 0.088 nan 8.270 nan 0.000 0.464 168 S N 2.509 118.247 115.700 0.063 0.000 2.372 168 S HA -0.276 4.207 4.470 0.022 0.000 0.227 168 S C 1.864 176.454 174.600 -0.017 0.000 1.044 168 S CA 1.864 60.117 58.200 0.088 0.000 1.050 168 S CB -0.193 63.094 63.200 0.145 0.000 0.901 168 S HN 0.781 nan 8.310 nan 0.000 0.447 169 A N 2.090 124.900 122.820 -0.016 0.000 1.908 169 A HA -0.153 4.180 4.320 0.022 0.000 0.218 169 A C 2.173 179.711 177.584 -0.078 0.000 1.181 169 A CA 1.293 53.307 52.037 -0.038 0.000 0.627 169 A CB -0.422 18.562 19.000 -0.026 0.000 0.818 169 A HN 0.291 nan 8.150 nan 0.000 0.445 170 R N -0.408 120.036 120.500 -0.093 0.000 2.092 170 R HA 0.021 4.374 4.340 0.022 0.000 0.231 170 R C 2.003 178.210 176.300 -0.155 0.000 1.119 170 R CA 1.288 57.319 56.100 -0.114 0.000 0.970 170 R CB -0.907 29.329 30.300 -0.107 0.000 0.864 170 R HN 0.656 nan 8.270 nan 0.000 0.440 171 I N 1.240 121.687 120.570 -0.204 0.000 2.226 171 I HA -0.292 3.892 4.170 0.022 0.000 0.245 171 I C 2.364 178.188 176.117 -0.489 0.000 1.100 171 I CA 1.392 62.487 61.300 -0.343 0.000 1.374 171 I CB -0.271 37.526 38.000 -0.337 0.000 1.057 171 I HN 0.166 nan 8.210 nan 0.000 0.413 172 Q N 0.436 120.062 119.800 -0.290 0.000 2.119 172 Q HA -0.223 4.130 4.340 0.022 0.000 0.201 172 Q C 2.090 178.042 176.000 -0.079 0.000 0.972 172 Q CA 1.447 57.149 55.803 -0.169 0.000 0.847 172 Q CB -0.082 28.622 28.738 -0.056 0.000 0.903 172 Q HN 0.517 nan 8.270 nan 0.000 0.433 173 E N -0.098 120.048 120.200 -0.091 0.000 2.072 173 E HA -0.149 4.214 4.350 0.022 0.000 0.191 173 E C 1.869 178.449 176.600 -0.033 0.000 0.985 173 E CA 0.921 57.284 56.400 -0.062 0.000 0.801 173 E CB 0.061 29.707 29.700 -0.089 0.000 0.750 173 E HN 0.284 nan 8.360 nan 0.000 0.452 174 M N -0.166 119.398 119.600 -0.060 0.000 2.296 174 M HA -0.098 4.396 4.480 0.022 0.000 0.265 174 M C 1.727 178.090 176.300 0.104 0.000 1.064 174 M CA 1.569 56.865 55.300 -0.006 0.000 1.109 174 M CB -0.908 31.669 32.600 -0.038 0.000 1.396 174 M HN 0.287 nan 8.290 nan 0.000 0.430 175 H N -0.997 118.075 119.070 0.003 0.000 2.389 175 H HA -0.085 4.485 4.556 0.022 0.000 0.299 175 H C 2.223 177.579 175.328 0.047 0.000 1.081 175 H CA 1.217 57.274 56.048 0.016 0.000 1.345 175 H CB 0.122 29.892 29.762 0.014 0.000 1.393 175 H HN 0.290 nan 8.280 nan 0.000 0.520 176 M N 0.725 120.429 119.600 0.172 0.000 2.086 176 M HA -0.154 4.339 4.480 0.022 0.000 0.261 176 M C 2.201 178.590 176.300 0.149 0.000 1.067 176 M CA 1.242 56.629 55.300 0.146 0.000 1.116 176 M CB 0.054 32.679 32.600 0.041 0.000 1.348 176 M HN 0.268 nan 8.290 nan 0.000 0.407 177 L N 0.095 121.379 121.223 0.102 0.000 2.046 177 L HA -0.145 4.208 4.340 0.022 0.000 0.208 177 L C 2.051 178.979 176.870 0.098 0.000 1.077 177 L CA 2.204 57.101 54.840 0.095 0.000 0.747 177 L CB -1.167 40.927 42.059 0.058 0.000 0.896 177 L HN 0.293 nan 8.230 nan 0.000 0.432 178 T N -0.896 113.713 114.554 0.092 0.000 2.684 178 T HA -0.178 4.185 4.350 0.022 0.000 0.267 178 T C 1.980 176.710 174.700 0.050 0.000 1.036 178 T CA 1.756 63.894 62.100 0.062 0.000 1.148 178 T CB -0.455 68.448 68.868 0.057 0.000 0.863 178 T HN 0.223 nan 8.240 nan 0.000 0.436 179 V N 2.490 122.458 119.914 0.090 0.000 2.332 179 V HA -0.191 3.942 4.120 0.022 0.000 0.248 179 V C 2.428 178.553 176.094 0.052 0.000 1.055 179 V CA 1.575 63.943 62.300 0.114 0.000 1.038 179 V CB -0.603 31.358 31.823 0.229 0.000 0.651 179 V HN 0.457 nan 8.190 nan 0.000 0.450 180 N N -0.388 118.378 118.700 0.111 0.000 2.166 180 N HA -0.146 4.607 4.740 0.022 0.000 0.186 180 N C 1.748 177.206 175.510 -0.087 0.000 1.019 180 N CA 1.831 54.906 53.050 0.042 0.000 0.856 180 N CB -0.663 38.022 38.487 0.330 0.000 0.993 180 N HN 0.476 nan 8.380 nan 0.000 0.426 181 C N 0.642 119.946 119.300 0.007 0.000 2.457 181 C HA 0.100 4.573 4.460 0.022 0.000 0.278 181 C C 2.796 177.754 174.990 -0.052 0.000 1.309 181 C CA -0.057 58.962 59.018 0.002 0.000 1.735 181 C CB -1.158 26.599 27.740 0.028 0.000 1.992 181 C HN 0.399 nan 8.230 nan 0.000 0.493 182 L N 0.013 121.202 121.223 -0.056 0.000 2.017 182 L HA -0.188 4.165 4.340 0.022 0.000 0.208 182 L C 2.695 179.505 176.870 -0.101 0.000 1.073 182 L CA 1.451 56.267 54.840 -0.040 0.000 0.745 182 L CB -0.681 41.384 42.059 0.010 0.000 0.894 182 L HN 0.415 nan 8.230 nan 0.000 0.432 183 C N -0.239 118.891 119.300 -0.283 0.000 2.429 183 C HA -0.192 4.281 4.460 0.022 0.000 0.277 183 C C 2.513 177.231 174.990 -0.452 0.000 1.262 183 C CA 1.052 59.752 59.018 -0.530 0.000 1.733 183 C CB -0.801 26.230 27.740 -1.181 0.000 2.010 183 C HN 0.618 nan 8.230 nan 0.000 0.483 184 D N 0.464 120.619 120.400 -0.408 0.000 2.117 184 D HA -0.122 4.531 4.640 0.022 0.000 0.197 184 D C 1.982 178.303 176.300 0.035 0.000 0.987 184 D CA 1.199 55.194 54.000 -0.008 0.000 0.829 184 D CB -0.201 40.672 40.800 0.122 0.000 0.961 184 D HN 0.443 nan 8.370 nan 0.000 0.460 185 L N -0.060 121.157 121.223 -0.011 0.000 2.109 185 L HA -0.061 4.292 4.340 0.022 0.000 0.207 185 L C 2.542 179.421 176.870 0.015 0.000 1.086 185 L CA 0.552 55.398 54.840 0.009 0.000 0.760 185 L CB -0.336 41.722 42.059 -0.002 0.000 0.910 185 L HN 0.178 nan 8.230 nan 0.000 0.437 186 I N -0.093 120.479 120.570 0.004 0.000 2.142 186 I HA -0.309 3.874 4.170 0.022 0.000 0.240 186 I C 2.085 178.240 176.117 0.063 0.000 1.078 186 I CA 1.361 62.675 61.300 0.023 0.000 1.343 186 I CB -0.333 37.681 38.000 0.023 0.000 1.046 186 I HN 0.243 nan 8.210 nan 0.000 0.405 187 D N 0.328 120.796 120.400 0.114 0.000 2.178 187 D HA -0.164 4.489 4.640 0.022 0.000 0.202 187 D C 1.858 178.285 176.300 0.212 0.000 0.974 187 D CA 1.055 55.196 54.000 0.235 0.000 0.841 187 D CB -0.361 40.598 40.800 0.266 0.000 0.953 187 D HN 0.255 nan 8.370 nan 0.000 0.478 188 N N -0.435 118.354 118.700 0.148 0.000 2.270 188 N HA -0.087 4.666 4.740 0.022 0.000 0.181 188 N C 1.481 177.017 175.510 0.043 0.000 1.016 188 N CA 1.348 54.463 53.050 0.110 0.000 0.870 188 N CB 0.083 38.612 38.487 0.070 0.000 0.979 188 N HN -0.051 nan 8.380 nan 0.000 0.431 189 T N 0.025 114.584 114.554 0.007 0.000 2.851 189 T HA 0.063 4.426 4.350 0.022 0.000 0.262 189 T C 1.727 176.351 174.700 -0.127 0.000 1.043 189 T CA 0.825 62.898 62.100 -0.044 0.000 1.140 189 T CB -0.032 68.811 68.868 -0.041 0.000 0.872 189 T HN 0.140 nan 8.240 nan 0.000 0.446 190 L N -1.146 119.951 121.223 -0.211 0.000 2.253 190 L HA 0.301 4.655 4.340 0.022 0.000 0.205 190 L C 0.071 176.402 176.870 -0.898 0.000 1.078 190 L CA 0.750 55.228 54.840 -0.603 0.000 0.805 190 L CB 0.187 41.774 42.059 -0.788 0.000 0.963 190 L HN 0.189 nan 8.230 nan 0.000 0.459 191 F N 0.465 120.443 119.950 0.047 0.000 2.708 191 F HA 0.324 4.864 4.527 0.021 0.000 0.344 191 F C -2.314 173.556 175.800 0.116 0.000 1.447 191 F CA -2.060 55.975 58.000 0.058 0.000 1.140 191 F CB 0.265 39.285 39.000 0.033 0.000 1.657 191 F HN -0.187 nan 8.300 nan 0.000 0.598 192 P HA 0.052 nan 4.420 nan 0.000 0.267 192 P C -0.567 176.890 177.300 0.261 0.000 1.200 192 P CA 0.676 63.894 63.100 0.197 0.000 0.772 192 P CB 1.132 32.881 31.700 0.082 0.000 0.855 193 H N 0.000 119.116 119.070 0.077 0.000 2.539 193 H HA 0.000 4.569 4.556 0.022 0.000 0.296 193 H CA 0.000 56.084 56.048 0.061 0.000 1.023 193 H CB 0.000 29.799 29.762 0.062 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496