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 3jrm_1_T DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.006 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.386 121.889 120.500 0.006 0.000 2.062 5 R HA -0.009 4.331 4.340 -0.001 0.000 0.229 5 R C 1.773 178.078 176.300 0.008 0.000 1.128 5 R CA 1.639 57.743 56.100 0.007 0.000 0.960 5 R CB -0.222 30.082 30.300 0.006 0.000 0.855 5 R HN 0.656 nan 8.270 nan 0.000 0.432 6 A N 1.441 124.264 122.820 0.006 0.000 1.940 6 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 6 A C 2.375 179.964 177.584 0.009 0.000 1.176 6 A CA 1.764 53.805 52.037 0.006 0.000 0.631 6 A CB -0.699 18.303 19.000 0.004 0.000 0.814 6 A HN 0.404 nan 8.150 nan 0.000 0.446 7 A N -0.342 122.483 122.820 0.009 0.000 1.902 7 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 7 A C 2.175 179.768 177.584 0.015 0.000 1.181 7 A CA 1.472 53.516 52.037 0.011 0.000 0.623 7 A CB -0.568 18.438 19.000 0.009 0.000 0.818 7 A HN 0.478 nan 8.150 nan 0.000 0.443 8 L N -0.534 120.698 121.223 0.015 0.000 1.994 8 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 8 L C 2.533 179.416 176.870 0.022 0.000 1.071 8 L CA 1.518 56.368 54.840 0.018 0.000 0.745 8 L CB -0.520 41.549 42.059 0.015 0.000 0.892 8 L HN 0.384 nan 8.230 nan 0.000 0.431 9 I N -0.729 119.852 120.570 0.019 0.000 2.163 9 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 9 I C 2.678 178.811 176.117 0.026 0.000 1.085 9 I CA 1.162 62.474 61.300 0.021 0.000 1.347 9 I CB -0.262 37.747 38.000 0.015 0.000 1.044 9 I HN 0.340 nan 8.210 nan 0.000 0.408 10 Q N 1.175 120.988 119.800 0.022 0.000 2.084 10 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 10 Q C 1.880 177.899 176.000 0.031 0.000 0.978 10 Q CA 1.707 57.525 55.803 0.024 0.000 0.844 10 Q CB -0.243 28.505 28.738 0.017 0.000 0.898 10 Q HN 0.429 nan 8.270 nan 0.000 0.426 11 N N -0.238 118.481 118.700 0.031 0.000 2.084 11 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 11 N C 1.725 177.271 175.510 0.060 0.000 1.030 11 N CA 1.046 54.118 53.050 0.038 0.000 0.849 11 N CB -0.460 38.047 38.487 0.034 0.000 1.012 11 N HN 0.254 nan 8.380 nan 0.000 0.423 12 L N 0.879 122.141 121.223 0.065 0.000 2.013 12 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 12 L C 2.434 179.376 176.870 0.120 0.000 1.073 12 L CA 1.461 56.356 54.840 0.092 0.000 0.753 12 L CB -0.188 41.904 42.059 0.056 0.000 0.890 12 L HN 0.200 nan 8.230 nan 0.000 0.432 13 R N -0.689 119.861 120.500 0.083 0.000 2.115 13 R HA -0.115 4.225 4.340 -0.001 0.000 0.226 13 R C 1.835 178.184 176.300 0.082 0.000 1.100 13 R CA 1.100 57.252 56.100 0.086 0.000 0.980 13 R CB -0.247 30.087 30.300 0.057 0.000 0.875 13 R HN 0.361 nan 8.270 nan 0.000 0.445 14 D N 0.327 120.762 120.400 0.058 0.000 2.144 14 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 14 D C 1.886 178.199 176.300 0.020 0.000 0.984 14 D CA 1.790 55.810 54.000 0.034 0.000 0.834 14 D CB -0.128 40.684 40.800 0.020 0.000 0.955 14 D HN 0.215 nan 8.370 nan 0.000 0.465 15 S N -1.346 114.379 115.700 0.043 0.000 2.527 15 S HA -0.064 4.405 4.470 -0.001 0.000 0.222 15 S C 0.385 174.875 174.600 -0.183 0.000 0.985 15 S CA 0.022 58.198 58.200 -0.040 0.000 0.921 15 S CB -0.155 63.057 63.200 0.019 0.000 0.772 15 S HN 0.178 nan 8.310 nan 0.000 0.529 16 Y N 2.596 122.899 120.300 0.006 0.000 2.628 16 Y HA 0.387 4.937 4.550 -0.001 0.000 0.354 16 Y C 0.580 176.488 175.900 0.015 0.000 1.061 16 Y CA -0.840 57.263 58.100 0.005 0.000 1.251 16 Y CB 0.921 39.384 38.460 0.006 0.000 1.098 16 Y HN 0.267 nan 8.280 nan 0.000 0.626 17 T N -3.232 111.375 114.554 0.089 0.000 2.884 17 T HA 0.174 4.524 4.350 -0.001 0.000 0.277 17 T C 1.141 175.895 174.700 0.090 0.000 0.976 17 T CA -0.600 61.546 62.100 0.077 0.000 0.956 17 T CB 1.441 70.327 68.868 0.031 0.000 1.113 17 T HN 0.432 nan 8.240 nan 0.000 0.554 18 E N 0.142 120.397 120.200 0.092 0.000 2.265 18 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 18 E C 1.857 178.498 176.600 0.068 0.000 0.996 18 E CA 1.369 57.839 56.400 0.116 0.000 0.832 18 E CB -0.678 29.087 29.700 0.108 0.000 0.756 18 E HN 0.824 nan 8.360 nan 0.000 0.491 19 T N -0.175 114.393 114.554 0.024 0.000 2.867 19 T HA -0.059 4.291 4.350 -0.001 0.000 0.268 19 T C 2.049 176.760 174.700 0.018 0.000 1.057 19 T CA 1.153 63.270 62.100 0.029 0.000 1.136 19 T CB -0.102 68.764 68.868 -0.003 0.000 0.874 19 T HN 0.071 nan 8.240 nan 0.000 0.466 20 S N 2.377 118.072 115.700 -0.008 0.000 2.356 20 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 20 S C 2.549 177.096 174.600 -0.089 0.000 1.032 20 S CA 1.426 59.595 58.200 -0.051 0.000 1.005 20 S CB -0.498 62.681 63.200 -0.035 0.000 0.867 20 S HN 0.755 nan 8.310 nan 0.000 0.449 21 S N 1.297 116.965 115.700 -0.054 0.000 2.406 21 S HA 0.016 4.485 4.470 -0.001 0.000 0.228 21 S C 1.602 175.979 174.600 -0.370 0.000 1.020 21 S CA 0.523 58.601 58.200 -0.203 0.000 0.965 21 S CB -0.655 62.519 63.200 -0.044 0.000 0.798 21 S HN 0.419 nan 8.310 nan 0.000 0.488 22 F N 3.175 122.941 119.950 -0.306 0.000 2.146 22 F HA 0.190 4.716 4.527 -0.001 0.000 0.298 22 F C 2.538 178.159 175.800 -0.299 0.000 1.096 22 F CA 0.384 58.195 58.000 -0.315 0.000 1.275 22 F CB -0.993 37.878 39.000 -0.215 0.000 1.008 22 F HN 0.251 nan 8.300 nan 0.000 0.480 23 A N -0.014 122.645 122.820 -0.269 0.000 1.903 23 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 23 A C 2.345 179.673 177.584 -0.427 0.000 1.191 23 A CA 2.432 54.282 52.037 -0.312 0.000 0.638 23 A CB -1.471 17.422 19.000 -0.178 0.000 0.823 23 A HN 0.265 nan 8.150 nan 0.000 0.451 24 V N 0.414 120.033 119.914 -0.491 0.000 2.343 24 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 24 V C 2.428 177.994 176.094 -0.881 0.000 1.051 24 V CA 1.763 63.645 62.300 -0.698 0.000 1.036 24 V CB -0.638 30.684 31.823 -0.835 0.000 0.654 24 V HN 0.531 nan 8.190 nan 0.000 0.451 25 I N -0.096 119.986 120.570 -0.814 0.000 2.315 25 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 25 I C 2.507 178.358 176.117 -0.443 0.000 1.117 25 I CA 1.496 62.425 61.300 -0.619 0.000 1.404 25 I CB -1.066 36.584 38.000 -0.583 0.000 1.071 25 I HN 0.472 nan 8.210 nan 0.000 0.419 26 E N 0.440 120.268 120.200 -0.620 0.000 2.077 26 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 26 E C 2.033 178.495 176.600 -0.230 0.000 0.989 26 E CA 1.353 57.473 56.400 -0.468 0.000 0.800 26 E CB 0.019 29.380 29.700 -0.566 0.000 0.746 26 E HN 0.331 nan 8.360 nan 0.000 0.452 27 E N 0.347 120.417 120.200 -0.216 0.000 2.051 27 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 27 E C 1.597 178.253 176.600 0.092 0.000 0.991 27 E CA 1.306 57.663 56.400 -0.072 0.000 0.799 27 E CB -0.322 29.325 29.700 -0.088 0.000 0.748 27 E HN 0.264 nan 8.360 nan 0.000 0.449 28 W N 0.721 121.937 121.300 -0.140 0.000 2.338 28 W HA -0.008 4.652 4.660 -0.001 0.000 0.304 28 W C 2.483 178.950 176.519 -0.088 0.000 1.212 28 W CA 1.412 58.693 57.345 -0.106 0.000 1.264 28 W CB -1.315 28.078 29.460 -0.111 0.000 1.142 28 W HN 0.280 nan 8.180 nan 0.000 0.512 29 A N -0.468 122.423 122.820 0.119 0.000 1.969 29 A HA 0.145 4.465 4.320 -0.001 0.000 0.218 29 A C 2.018 179.616 177.584 0.024 0.000 1.169 29 A CA 2.325 54.391 52.037 0.049 0.000 0.635 29 A CB -0.773 18.230 19.000 0.005 0.000 0.810 29 A HN 0.120 nan 8.150 nan 0.000 0.445 30 A N -1.156 121.671 122.820 0.013 0.000 2.686 30 A HA 0.480 4.800 4.320 -0.001 0.000 0.221 30 A C 2.299 179.890 177.584 0.012 0.000 2.249 30 A CA 0.962 53.001 52.037 0.002 0.000 1.005 30 A CB -1.350 17.640 19.000 -0.017 0.000 1.391 30 A HN 0.669 nan 8.150 nan 0.000 0.536 31 G N -0.664 108.144 108.800 0.012 0.000 2.491 31 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.218 31 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.218 31 G C 1.491 176.403 174.900 0.020 0.000 1.180 31 G CA 2.055 47.164 45.100 0.014 0.000 0.774 31 G HN 0.483 nan 8.290 nan 0.000 0.562 32 T N 1.315 115.895 114.554 0.043 0.000 2.708 32 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 32 T C 2.434 177.117 174.700 -0.028 0.000 1.037 32 T CA 1.070 63.178 62.100 0.012 0.000 1.146 32 T CB -0.253 68.624 68.868 0.015 0.000 0.865 32 T HN 0.145 nan 8.240 nan 0.000 0.435 33 L N 0.629 121.840 121.223 -0.020 0.000 2.131 33 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 33 L C 2.963 179.825 176.870 -0.013 0.000 1.092 33 L CA 1.177 56.000 54.840 -0.029 0.000 0.759 33 L CB -0.477 41.572 42.059 -0.017 0.000 0.903 33 L HN 0.307 nan 8.230 nan 0.000 0.435 34 Q N -0.422 119.375 119.800 -0.004 0.000 2.046 34 Q HA -0.249 4.091 4.340 -0.001 0.000 0.200 34 Q C 2.121 178.122 176.000 0.002 0.000 0.975 34 Q CA 1.604 57.407 55.803 -0.000 0.000 0.836 34 Q CB 0.055 28.794 28.738 0.002 0.000 0.896 34 Q HN 0.340 nan 8.270 nan 0.000 0.428 35 E N 1.121 121.323 120.200 0.003 0.000 2.051 35 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 35 E C 1.702 178.311 176.600 0.015 0.000 0.991 35 E CA 1.230 57.635 56.400 0.008 0.000 0.799 35 E CB -0.337 29.367 29.700 0.007 0.000 0.748 35 E HN 0.334 nan 8.360 nan 0.000 0.449 36 I N 0.793 121.367 120.570 0.007 0.000 2.163 36 I HA -0.266 3.904 4.170 -0.001 0.000 0.243 36 I C 2.580 178.708 176.117 0.018 0.000 1.085 36 I CA 1.497 62.810 61.300 0.023 0.000 1.347 36 I CB -0.391 37.608 38.000 -0.003 0.000 1.044 36 I HN 0.202 nan 8.210 nan 0.000 0.408 37 E N 0.864 121.067 120.200 0.004 0.000 2.070 37 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 37 E C 2.240 178.842 176.600 0.003 0.000 1.004 37 E CA 1.714 58.114 56.400 -0.000 0.000 0.805 37 E CB -0.386 29.312 29.700 -0.002 0.000 0.744 37 E HN 0.600 nan 8.360 nan 0.000 0.451 38 G N 1.065 109.870 108.800 0.008 0.000 2.418 38 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 38 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 38 G C 1.736 176.644 174.900 0.013 0.000 1.158 38 G CA 0.649 45.755 45.100 0.010 0.000 0.771 38 G HN 0.206 nan 8.290 nan 0.000 0.545 39 I N 1.413 121.998 120.570 0.025 0.000 2.286 39 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 39 I C 3.281 179.398 176.117 -0.001 0.000 1.115 39 I CA 0.911 62.230 61.300 0.032 0.000 1.392 39 I CB -0.191 37.862 38.000 0.089 0.000 1.065 39 I HN 0.248 nan 8.210 nan 0.000 0.418 40 A N 0.676 123.490 122.820 -0.010 0.000 1.902 40 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 40 A C 2.309 179.877 177.584 -0.027 0.000 1.181 40 A CA 1.537 53.553 52.037 -0.034 0.000 0.623 40 A CB -0.296 18.686 19.000 -0.030 0.000 0.818 40 A HN 0.207 nan 8.150 nan 0.000 0.443 41 K N -0.255 120.137 120.400 -0.012 0.000 2.116 41 K HA 0.096 4.416 4.320 -0.001 0.000 0.203 41 K C 2.302 178.902 176.600 -0.000 0.000 1.052 41 K CA 1.152 57.435 56.287 -0.006 0.000 0.952 41 K CB -0.857 31.643 32.500 -0.001 0.000 0.729 41 K HN 0.425 nan 8.250 nan 0.000 0.446 42 A N 1.830 124.651 122.820 0.001 0.000 1.873 42 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 42 A C 2.452 180.038 177.584 0.004 0.000 1.193 42 A CA 2.479 54.519 52.037 0.005 0.000 0.629 42 A CB -0.775 18.230 19.000 0.008 0.000 0.826 42 A HN 0.304 nan 8.150 nan 0.000 0.447 43 A N -0.375 122.438 122.820 -0.011 0.000 1.902 43 A HA 0.155 4.475 4.320 -0.001 0.000 0.217 43 A C 2.523 180.114 177.584 0.013 0.000 1.181 43 A CA 2.233 54.260 52.037 -0.016 0.000 0.623 43 A CB -1.054 17.908 19.000 -0.062 0.000 0.818 43 A HN 1.138 nan 8.150 nan 0.000 0.443 44 A N -0.805 122.014 122.820 -0.001 0.000 1.933 44 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 44 A C 2.076 179.699 177.584 0.065 0.000 1.175 44 A CA 1.684 53.731 52.037 0.018 0.000 0.628 44 A CB -0.444 18.550 19.000 -0.010 0.000 0.814 44 A HN 0.556 nan 8.150 nan 0.000 0.444 45 E N 0.003 120.227 120.200 0.041 0.000 2.047 45 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 45 E C 2.304 178.934 176.600 0.050 0.000 0.987 45 E CA 1.123 57.547 56.400 0.040 0.000 0.799 45 E CB -0.252 29.463 29.700 0.024 0.000 0.752 45 E HN 0.498 nan 8.360 nan 0.000 0.449 46 A N 1.065 123.915 122.820 0.049 0.000 1.940 46 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 46 A C 2.133 179.759 177.584 0.071 0.000 1.176 46 A CA 1.709 53.776 52.037 0.050 0.000 0.631 46 A CB -0.942 18.079 19.000 0.036 0.000 0.814 46 A HN 0.432 nan 8.150 nan 0.000 0.446 47 H N -0.308 118.763 119.070 0.001 0.000 2.387 47 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 47 H C 2.273 177.607 175.328 0.009 0.000 1.090 47 H CA 1.742 57.792 56.048 0.002 0.000 1.332 47 H CB -0.301 29.453 29.762 -0.013 0.000 1.386 47 H HN 0.440 nan 8.280 nan 0.000 0.516 48 G N 0.268 109.106 108.800 0.063 0.000 2.404 48 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 48 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 48 G C 1.964 176.854 174.900 -0.017 0.000 1.174 48 G CA 0.949 46.059 45.100 0.017 0.000 0.780 48 G HN 0.331 nan 8.290 nan 0.000 0.537 49 V N 1.212 121.128 119.914 0.004 0.000 2.282 49 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 49 V C 2.809 178.911 176.094 0.014 0.000 1.057 49 V CA 1.905 64.213 62.300 0.014 0.000 1.032 49 V CB -0.408 31.431 31.823 0.026 0.000 0.645 49 V HN 0.401 nan 8.190 nan 0.000 0.447 50 I N -0.588 119.977 120.570 -0.007 0.000 2.315 50 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 50 I C 2.703 178.776 176.117 -0.072 0.000 1.117 50 I CA 1.506 62.811 61.300 0.009 0.000 1.404 50 I CB -0.469 37.517 38.000 -0.022 0.000 1.071 50 I HN 0.203 nan 8.210 nan 0.000 0.419 51 R N 1.322 121.717 120.500 -0.176 0.000 2.091 51 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 51 R C 1.393 177.653 176.300 -0.065 0.000 1.136 51 R CA 1.744 57.743 56.100 -0.169 0.000 0.959 51 R CB -0.213 29.969 30.300 -0.196 0.000 0.856 51 R HN 0.348 nan 8.270 nan 0.000 0.437 52 N N 0.421 119.103 118.700 -0.029 0.000 2.515 52 N HA 0.009 4.749 4.740 -0.001 0.000 0.191 52 N C -0.531 174.998 175.510 0.032 0.000 1.182 52 N CA 0.352 53.403 53.050 0.002 0.000 0.879 52 N CB 0.535 39.025 38.487 0.006 0.000 0.984 52 N HN 0.059 nan 8.380 nan 0.000 0.453 53 S N -0.420 115.320 115.700 0.067 0.000 2.565 53 S HA 0.425 4.895 4.470 -0.001 0.000 0.290 53 S C 0.208 174.912 174.600 0.173 0.000 1.150 53 S CA -0.548 57.737 58.200 0.142 0.000 1.058 53 S CB 2.000 65.365 63.200 0.274 0.000 1.032 53 S HN -0.006 nan 8.310 nan 0.000 0.510 54 T N 2.893 117.545 114.554 0.163 0.000 2.794 54 T HA 0.432 4.782 4.350 -0.001 0.000 0.280 54 T C -1.237 173.616 174.700 0.254 0.000 0.987 54 T CA -0.204 61.997 62.100 0.168 0.000 0.993 54 T CB 0.246 69.164 68.868 0.082 0.000 0.939 54 T HN 0.383 nan 8.240 nan 0.000 0.449 55 Y N 1.501 121.800 120.300 -0.003 0.000 2.330 55 Y HA 0.624 5.174 4.550 -0.001 0.000 0.336 55 Y C 0.792 176.691 175.900 -0.001 0.000 1.036 55 Y CA -0.740 57.360 58.100 -0.000 0.000 1.125 55 Y CB 1.489 39.951 38.460 0.003 0.000 1.194 55 Y HN 0.833 nan 8.280 nan 0.000 0.469 56 G N 2.187 111.015 108.800 0.047 0.000 2.735 56 G HA2 0.261 4.221 3.960 -0.001 0.000 0.301 56 G HA3 0.261 4.221 3.960 -0.001 0.000 0.301 56 G C 0.534 175.439 174.900 0.007 0.000 1.279 56 G CA -0.817 44.300 45.100 0.029 0.000 1.019 56 G HN 0.612 nan 8.290 nan 0.000 0.497 57 R N -0.535 119.969 120.500 0.007 0.000 2.170 57 R HA -0.162 4.178 4.340 -0.001 0.000 0.242 57 R C 2.542 178.827 176.300 -0.026 0.000 1.145 57 R CA 1.823 57.922 56.100 -0.001 0.000 0.984 57 R CB -0.551 29.748 30.300 -0.001 0.000 0.869 57 R HN 0.517 nan 8.270 nan 0.000 0.455 58 A N 0.671 123.464 122.820 -0.044 0.000 1.948 58 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 58 A C 1.971 179.498 177.584 -0.095 0.000 1.177 58 A CA 1.651 53.650 52.037 -0.065 0.000 0.636 58 A CB -0.373 18.583 19.000 -0.073 0.000 0.815 58 A HN 0.371 nan 8.150 nan 0.000 0.449 59 Q N -0.728 118.984 119.800 -0.146 0.000 2.297 59 Q HA 0.181 4.521 4.340 -0.001 0.000 0.204 59 Q C 2.033 177.985 176.000 -0.080 0.000 0.962 59 Q CA 1.237 56.911 55.803 -0.215 0.000 0.879 59 Q CB -0.553 27.860 28.738 -0.541 0.000 0.947 59 Q HN 0.664 nan 8.270 nan 0.000 0.462 60 A N 0.016 122.818 122.820 -0.031 0.000 2.206 60 A HA -0.070 4.249 4.320 -0.001 0.000 0.211 60 A C 1.471 179.041 177.584 -0.023 0.000 1.158 60 A CA 0.729 52.761 52.037 -0.009 0.000 0.761 60 A CB -0.038 18.964 19.000 0.004 0.000 0.801 60 A HN 0.284 nan 8.150 nan 0.000 0.473 61 E N -1.044 119.136 120.200 -0.033 0.000 2.472 61 E HA 0.122 4.472 4.350 -0.001 0.000 0.196 61 E C 0.304 176.886 176.600 -0.030 0.000 1.033 61 E CA 0.150 56.532 56.400 -0.030 0.000 0.886 61 E CB 0.291 29.974 29.700 -0.030 0.000 0.944 61 E HN 0.430 nan 8.360 nan 0.000 0.492 62 K N 0.173 120.552 120.400 -0.034 0.000 2.501 62 K HA 0.323 4.643 4.320 -0.001 0.000 0.252 62 K C -1.297 175.296 176.600 -0.012 0.000 0.934 62 K CA -0.478 55.794 56.287 -0.024 0.000 0.797 62 K CB 2.001 34.483 32.500 -0.030 0.000 1.270 62 K HN -0.201 nan 8.250 nan 0.000 0.431 63 S N 4.488 120.190 115.700 0.005 0.000 2.439 63 S HA 0.263 4.733 4.470 -0.001 0.000 0.282 63 S C -2.442 172.198 174.600 0.066 0.000 1.170 63 S CA -1.090 57.134 58.200 0.040 0.000 1.054 63 S CB 0.655 63.880 63.200 0.041 0.000 0.956 63 S HN 0.417 nan 8.310 nan 0.000 0.490 64 P HA 0.098 nan 4.420 nan 0.000 0.262 64 P C 0.286 177.626 177.300 0.067 0.000 1.199 64 P CA 0.085 63.230 63.100 0.075 0.000 0.763 64 P CB 0.397 32.161 31.700 0.106 0.000 0.790 65 E N 1.779 122.002 120.200 0.038 0.000 2.274 65 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 65 E C 1.704 178.315 176.600 0.018 0.000 0.996 65 E CA 0.546 56.964 56.400 0.029 0.000 0.840 65 E CB 0.103 29.814 29.700 0.020 0.000 0.772 65 E HN 0.583 nan 8.360 nan 0.000 0.491 66 Q N 0.602 120.412 119.800 0.017 0.000 2.050 66 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 66 Q C 2.172 178.166 176.000 -0.011 0.000 0.980 66 Q CA 1.088 56.896 55.803 0.008 0.000 0.840 66 Q CB 0.088 28.834 28.738 0.015 0.000 0.898 66 Q HN 0.312 nan 8.270 nan 0.000 0.424 67 L N 0.205 121.413 121.223 -0.025 0.000 2.056 67 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 67 L C 2.451 179.225 176.870 -0.160 0.000 1.078 67 L CA 0.756 55.526 54.840 -0.116 0.000 0.749 67 L CB -0.592 41.355 42.059 -0.187 0.000 0.901 67 L HN 0.303 nan 8.230 nan 0.000 0.433 68 L N 0.076 121.254 121.223 -0.075 0.000 2.079 68 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 68 L C 2.714 179.573 176.870 -0.018 0.000 1.081 68 L CA 1.425 56.246 54.840 -0.032 0.000 0.752 68 L CB -1.117 40.964 42.059 0.038 0.000 0.896 68 L HN 0.301 nan 8.230 nan 0.000 0.433 69 G N -0.490 108.305 108.800 -0.009 0.000 2.404 69 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 69 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 69 G C 1.608 176.513 174.900 0.009 0.000 1.174 69 G CA 0.817 45.921 45.100 0.006 0.000 0.780 69 G HN 0.159 nan 8.290 nan 0.000 0.537 70 V N 1.021 120.931 119.914 -0.007 0.000 2.287 70 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 70 V C 2.960 179.068 176.094 0.024 0.000 1.053 70 V CA 1.729 64.029 62.300 0.001 0.000 1.027 70 V CB -0.488 31.320 31.823 -0.024 0.000 0.646 70 V HN 0.342 nan 8.190 nan 0.000 0.447 71 L N -0.576 120.639 121.223 -0.012 0.000 2.046 71 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 71 L C 2.630 179.555 176.870 0.091 0.000 1.077 71 L CA 1.713 56.574 54.840 0.036 0.000 0.747 71 L CB -0.576 41.454 42.059 -0.048 0.000 0.896 71 L HN 0.345 nan 8.230 nan 0.000 0.432 72 Q N 0.357 120.190 119.800 0.054 0.000 2.124 72 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 72 Q C 2.232 178.270 176.000 0.065 0.000 0.977 72 Q CA 1.554 57.391 55.803 0.056 0.000 0.850 72 Q CB -0.129 28.633 28.738 0.040 0.000 0.901 72 Q HN 0.243 nan 8.270 nan 0.000 0.429 73 R N -1.424 119.119 120.500 0.072 0.000 2.092 73 R HA -0.162 4.178 4.340 -0.001 0.000 0.231 73 R C 1.987 178.347 176.300 0.101 0.000 1.119 73 R CA 1.318 57.462 56.100 0.073 0.000 0.970 73 R CB -0.374 29.964 30.300 0.064 0.000 0.864 73 R HN 0.395 nan 8.270 nan 0.000 0.440 74 Y N 1.294 121.595 120.300 0.001 0.000 2.200 74 Y HA -0.218 4.331 4.550 -0.001 0.000 0.290 74 Y C 2.326 178.228 175.900 0.003 0.000 1.137 74 Y CA 2.010 60.108 58.100 -0.003 0.000 1.163 74 Y CB -0.303 38.153 38.460 -0.007 0.000 0.988 74 Y HN 0.154 nan 8.280 nan 0.000 0.518 75 Q N -0.136 119.646 119.800 -0.030 0.000 2.124 75 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 75 Q C 1.461 177.423 176.000 -0.064 0.000 0.977 75 Q CA 1.974 57.716 55.803 -0.101 0.000 0.850 75 Q CB -0.077 28.664 28.738 0.005 0.000 0.901 75 Q HN 0.451 nan 8.270 nan 0.000 0.429 76 D N 0.338 120.737 120.400 -0.002 0.000 2.117 76 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 76 D C 1.856 178.159 176.300 0.005 0.000 0.982 76 D CA 0.727 54.759 54.000 0.053 0.000 0.828 76 D CB -0.200 40.632 40.800 0.054 0.000 0.967 76 D HN 0.248 nan 8.370 nan 0.000 0.464 77 L N 0.507 121.694 121.223 -0.061 0.000 1.994 77 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 77 L C 2.232 179.018 176.870 -0.139 0.000 1.071 77 L CA 1.613 56.397 54.840 -0.094 0.000 0.745 77 L CB -0.424 41.578 42.059 -0.095 0.000 0.892 77 L HN 0.040 nan 8.230 nan 0.000 0.431 78 C N -0.539 118.595 119.300 -0.276 0.000 2.401 78 C HA -0.253 4.206 4.460 -0.001 0.000 0.276 78 C C 2.678 177.649 174.990 -0.031 0.000 1.233 78 C CA 1.255 60.124 59.018 -0.248 0.000 1.753 78 C CB -1.642 25.834 27.740 -0.439 0.000 2.029 78 C HN 0.718 nan 8.230 nan 0.000 0.478 79 H N 1.068 120.071 119.070 -0.111 0.000 2.319 79 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 79 H C 1.961 177.323 175.328 0.056 0.000 1.092 79 H CA 1.798 57.827 56.048 -0.031 0.000 1.302 79 H CB -0.102 29.641 29.762 -0.033 0.000 1.373 79 H HN 0.453 nan 8.280 nan 0.000 0.497 80 N N 0.454 119.110 118.700 -0.074 0.000 2.106 80 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 80 N C 2.185 177.747 175.510 0.086 0.000 1.029 80 N CA 1.132 54.127 53.050 -0.092 0.000 0.848 80 N CB -0.502 37.944 38.487 -0.069 0.000 1.007 80 N HN 0.195 nan 8.380 nan 0.000 0.423 81 V N 0.883 120.853 119.914 0.094 0.000 2.407 81 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 81 V C 2.044 178.286 176.094 0.247 0.000 1.055 81 V CA 1.367 63.758 62.300 0.150 0.000 1.049 81 V CB -0.693 31.054 31.823 -0.127 0.000 0.662 81 V HN 0.282 nan 8.190 nan 0.000 0.455 82 Y N -0.073 120.273 120.300 0.077 0.000 2.145 82 Y HA -0.292 4.257 4.550 -0.000 0.000 0.286 82 Y C 2.605 178.578 175.900 0.122 0.000 1.145 82 Y CA 2.182 60.342 58.100 0.099 0.000 1.148 82 Y CB -0.377 38.133 38.460 0.084 0.000 0.981 82 Y HN 0.242 nan 8.280 nan 0.000 0.507 83 C N 0.234 119.729 119.300 0.325 0.000 2.440 83 C HA -0.175 4.284 4.460 -0.001 0.000 0.278 83 C C 2.578 177.630 174.990 0.103 0.000 1.295 83 C CA 1.341 60.484 59.018 0.209 0.000 1.738 83 C CB -1.063 26.763 27.740 0.142 0.000 1.987 83 C HN 0.628 nan 8.230 nan 0.000 0.492 84 Q N 0.659 120.536 119.800 0.127 0.000 2.079 84 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 84 Q C 2.521 178.526 176.000 0.007 0.000 0.974 84 Q CA 1.601 57.439 55.803 0.058 0.000 0.840 84 Q CB -0.330 28.503 28.738 0.158 0.000 0.898 84 Q HN 0.714 nan 8.270 nan 0.000 0.430 85 A N 1.380 124.314 122.820 0.190 0.000 1.908 85 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 85 A C 1.913 179.475 177.584 -0.036 0.000 1.181 85 A CA 1.476 53.593 52.037 0.134 0.000 0.627 85 A CB -0.392 18.689 19.000 0.135 0.000 0.818 85 A HN 0.223 nan 8.150 nan 0.000 0.445 86 E N -0.507 119.637 120.200 -0.093 0.000 2.204 86 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 86 E C 2.057 178.621 176.600 -0.060 0.000 0.989 86 E CA 1.444 57.780 56.400 -0.107 0.000 0.824 86 E CB -0.572 29.062 29.700 -0.110 0.000 0.756 86 E HN 0.643 nan 8.360 nan 0.000 0.477 87 T N 1.600 116.143 114.554 -0.019 0.000 2.708 87 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 87 T C 2.108 176.805 174.700 -0.006 0.000 1.037 87 T CA 0.867 62.992 62.100 0.041 0.000 1.146 87 T CB -0.136 68.760 68.868 0.045 0.000 0.865 87 T HN 0.141 nan 8.240 nan 0.000 0.435 88 I N 0.607 121.133 120.570 -0.073 0.000 2.252 88 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 88 I C 2.797 178.919 176.117 0.007 0.000 1.102 88 I CA 1.261 62.530 61.300 -0.052 0.000 1.385 88 I CB -0.391 37.537 38.000 -0.119 0.000 1.064 88 I HN 0.119 nan 8.210 nan 0.000 0.414 89 R N 0.237 120.726 120.500 -0.018 0.000 2.091 89 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 89 R C 2.354 178.627 176.300 -0.046 0.000 1.136 89 R CA 2.011 58.100 56.100 -0.018 0.000 0.959 89 R CB -0.553 29.723 30.300 -0.040 0.000 0.856 89 R HN 0.321 nan 8.270 nan 0.000 0.437 90 T N 0.365 114.854 114.554 -0.108 0.000 2.821 90 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 90 T C 1.902 176.536 174.700 -0.111 0.000 1.046 90 T CA 1.174 63.149 62.100 -0.208 0.000 1.139 90 T CB -0.062 68.482 68.868 -0.541 0.000 0.871 90 T HN -0.002 nan 8.240 nan 0.000 0.454 91 V N 1.229 121.138 119.914 -0.008 0.000 2.343 91 V HA -0.127 3.992 4.120 -0.001 0.000 0.247 91 V C 2.286 178.419 176.094 0.065 0.000 1.051 91 V CA 1.472 63.820 62.300 0.081 0.000 1.036 91 V CB -0.534 31.375 31.823 0.142 0.000 0.654 91 V HN 0.480 nan 8.190 nan 0.000 0.451 92 I N 0.326 120.929 120.570 0.055 0.000 2.162 92 I HA -0.144 4.026 4.170 -0.001 0.000 0.238 92 I C 2.713 178.832 176.117 0.003 0.000 1.076 92 I CA 1.376 62.697 61.300 0.036 0.000 1.353 92 I CB -0.735 37.291 38.000 0.044 0.000 1.063 92 I HN 0.238 nan 8.210 nan 0.000 0.408 93 A N 1.545 124.362 122.820 -0.004 0.000 1.948 93 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 93 A C 2.257 179.836 177.584 -0.009 0.000 1.177 93 A CA 2.005 54.039 52.037 -0.005 0.000 0.636 93 A CB -1.088 17.906 19.000 -0.010 0.000 0.815 93 A HN 0.655 nan 8.150 nan 0.000 0.449 94 I N -4.561 115.999 120.570 -0.017 0.000 3.564 94 I HA 0.081 4.251 4.170 -0.001 0.000 0.294 94 I C 1.441 177.562 176.117 0.006 0.000 1.289 94 I CA 0.737 62.032 61.300 -0.008 0.000 1.325 94 I CB -0.132 37.860 38.000 -0.013 0.000 1.039 94 I HN 0.135 nan 8.210 nan 0.000 0.474 95 R N 0.769 121.271 120.500 0.003 0.000 2.437 95 R HA 0.440 4.780 4.340 -0.001 0.000 0.257 95 R C 0.273 176.560 176.300 -0.022 0.000 0.927 95 R CA -0.371 55.729 56.100 -0.001 0.000 1.078 95 R CB 0.622 30.927 30.300 0.008 0.000 1.161 95 R HN 0.295 nan 8.270 nan 0.000 0.529 96 I N 4.661 125.214 120.570 -0.028 0.000 2.664 96 I HA -0.009 4.161 4.170 -0.001 0.000 0.284 96 I C -1.558 174.550 176.117 -0.015 0.000 1.154 96 I CA -1.172 60.100 61.300 -0.045 0.000 1.402 96 I CB 0.335 38.319 38.000 -0.027 0.000 1.395 96 I HN -0.100 nan 8.210 nan 0.000 0.545 97 P HA 0.075 nan 4.420 nan 0.000 0.277 97 P C -0.400 176.908 177.300 0.013 0.000 1.271 97 P CA -0.651 62.442 63.100 -0.011 0.000 0.795 97 P CB 0.461 32.143 31.700 -0.030 0.000 1.101 98 E N 0.025 120.235 120.200 0.017 0.000 2.708 98 E HA -0.191 4.158 4.350 -0.001 0.000 0.260 98 E C -0.232 176.405 176.600 0.061 0.000 0.937 98 E CA 0.335 56.760 56.400 0.042 0.000 0.953 98 E CB -0.097 29.617 29.700 0.022 0.000 0.915 98 E HN 0.410 nan 8.360 nan 0.000 0.487 99 H N 4.116 123.192 119.070 0.010 0.000 2.803 99 H HA 0.200 4.755 4.556 -0.001 0.000 0.330 99 H C -0.687 174.648 175.328 0.011 0.000 1.057 99 H CA 0.517 56.576 56.048 0.018 0.000 1.458 99 H CB 0.479 30.254 29.762 0.022 0.000 1.470 99 H HN 0.356 nan 8.280 nan 0.000 0.560 100 K N 3.198 123.453 120.400 -0.241 0.000 2.532 100 K HA 0.104 4.424 4.320 -0.001 0.000 0.265 100 K C -0.091 176.404 176.600 -0.176 0.000 0.948 100 K CA -0.913 55.312 56.287 -0.104 0.000 0.842 100 K CB 1.785 34.244 32.500 -0.068 0.000 1.392 100 K HN 0.554 nan 8.250 nan 0.000 0.436 101 E N 0.179 120.345 120.200 -0.057 0.000 2.502 101 E HA 0.090 4.440 4.350 -0.001 0.000 0.194 101 E C 0.003 176.577 176.600 -0.044 0.000 1.062 101 E CA 0.235 56.610 56.400 -0.042 0.000 0.867 101 E CB 0.518 30.224 29.700 0.010 0.000 0.888 101 E HN 0.564 nan 8.360 nan 0.000 0.510 102 A N 0.188 122.978 122.820 -0.050 0.000 2.567 102 A HA 0.498 4.817 4.320 -0.001 0.000 0.289 102 A C -0.827 176.730 177.584 -0.045 0.000 1.177 102 A CA -0.154 51.861 52.037 -0.036 0.000 0.694 102 A CB 0.914 19.903 19.000 -0.018 0.000 1.292 102 A HN -0.031 nan 8.150 nan 0.000 0.425 103 D N -0.506 119.874 120.400 -0.034 0.000 2.689 103 D HA -0.126 4.514 4.640 -0.001 0.000 0.237 103 D C -0.187 176.084 176.300 -0.049 0.000 1.148 103 D CA 1.268 55.246 54.000 -0.037 0.000 0.656 103 D CB -1.052 39.727 40.800 -0.035 0.000 1.050 103 D HN 0.476 nan 8.370 nan 0.000 0.426 104 N N 0.137 118.808 118.700 -0.048 0.000 2.338 104 N HA 0.170 4.909 4.740 -0.001 0.000 0.251 104 N C 1.692 177.179 175.510 -0.039 0.000 1.199 104 N CA -0.280 52.739 53.050 -0.051 0.000 0.879 104 N CB 0.220 38.676 38.487 -0.053 0.000 1.159 104 N HN 0.377 nan 8.380 nan 0.000 0.514 105 L N -0.382 120.817 121.223 -0.039 0.000 2.056 105 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 105 L C 2.354 179.195 176.870 -0.049 0.000 1.078 105 L CA 1.513 56.331 54.840 -0.037 0.000 0.749 105 L CB -0.447 41.589 42.059 -0.037 0.000 0.901 105 L HN 0.212 nan 8.230 nan 0.000 0.433 106 G N -0.535 108.227 108.800 -0.064 0.000 2.394 106 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.215 106 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.215 106 G C 1.599 176.442 174.900 -0.095 0.000 1.165 106 G CA 0.587 45.638 45.100 -0.081 0.000 0.784 106 G HN 0.150 nan 8.290 nan 0.000 0.535 107 V N 1.771 121.625 119.914 -0.100 0.000 2.392 107 V HA -0.200 3.919 4.120 -0.001 0.000 0.249 107 V C 3.313 179.325 176.094 -0.136 0.000 1.059 107 V CA 2.038 64.245 62.300 -0.155 0.000 1.051 107 V CB -0.869 30.886 31.823 -0.114 0.000 0.658 107 V HN 0.464 nan 8.190 nan 0.000 0.455 108 A N -0.307 122.491 122.820 -0.036 0.000 1.933 108 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 108 A C 2.391 179.979 177.584 0.006 0.000 1.175 108 A CA 1.957 54.009 52.037 0.025 0.000 0.628 108 A CB -0.605 18.408 19.000 0.022 0.000 0.814 108 A HN 0.352 nan 8.150 nan 0.000 0.444 109 V N 0.009 119.903 119.914 -0.034 0.000 2.343 109 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 109 V C 2.645 178.715 176.094 -0.039 0.000 1.051 109 V CA 2.266 64.546 62.300 -0.034 0.000 1.036 109 V CB -0.974 30.813 31.823 -0.060 0.000 0.654 109 V HN 0.641 nan 8.190 nan 0.000 0.451 110 Q N -0.848 118.894 119.800 -0.097 0.000 2.030 110 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 110 Q C 2.342 178.289 176.000 -0.087 0.000 0.986 110 Q CA 1.932 57.658 55.803 -0.128 0.000 0.843 110 Q CB -0.331 28.268 28.738 -0.232 0.000 0.904 110 Q HN 0.695 nan 8.270 nan 0.000 0.420 111 H N -0.103 118.974 119.070 0.012 0.000 2.421 111 H HA -0.040 4.516 4.556 -0.001 0.000 0.298 111 H C 2.048 177.389 175.328 0.022 0.000 1.087 111 H CA 1.311 57.369 56.048 0.017 0.000 1.330 111 H CB -0.339 29.431 29.762 0.014 0.000 1.388 111 H HN 0.344 nan 8.280 nan 0.000 0.526 112 A N 0.643 123.536 122.820 0.121 0.000 1.877 112 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 112 A C 2.829 180.459 177.584 0.076 0.000 1.186 112 A CA 1.900 53.986 52.037 0.082 0.000 0.620 112 A CB -0.832 18.200 19.000 0.053 0.000 0.822 112 A HN 0.232 nan 8.150 nan 0.000 0.443 113 V N -0.128 119.829 119.914 0.071 0.000 2.453 113 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 113 V C 2.487 178.639 176.094 0.097 0.000 1.048 113 V CA 1.540 63.893 62.300 0.088 0.000 1.049 113 V CB -0.699 31.180 31.823 0.094 0.000 0.672 113 V HN 0.536 nan 8.190 nan 0.000 0.457 114 L N -0.117 121.161 121.223 0.092 0.000 2.131 114 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 114 L C 2.576 179.497 176.870 0.085 0.000 1.092 114 L CA 1.677 56.572 54.840 0.091 0.000 0.759 114 L CB -0.468 41.656 42.059 0.109 0.000 0.903 114 L HN 0.310 nan 8.230 nan 0.000 0.435 115 K N 0.825 121.278 120.400 0.087 0.000 2.057 115 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 115 K C 2.106 178.742 176.600 0.061 0.000 1.050 115 K CA 1.414 57.743 56.287 0.069 0.000 0.935 115 K CB -0.051 32.488 32.500 0.065 0.000 0.715 115 K HN 0.434 nan 8.250 nan 0.000 0.439 116 I N -1.928 118.683 120.570 0.067 0.000 2.617 116 I HA -0.110 4.059 4.170 -0.001 0.000 0.256 116 I C 1.738 177.895 176.117 0.066 0.000 1.167 116 I CA 1.011 62.348 61.300 0.062 0.000 1.469 116 I CB -0.202 37.836 38.000 0.063 0.000 1.098 116 I HN 0.016 nan 8.210 nan 0.000 0.436 117 I N 1.771 122.390 120.570 0.081 0.000 2.394 117 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 117 I C 1.885 178.029 176.117 0.045 0.000 1.136 117 I CA 1.141 62.490 61.300 0.082 0.000 1.425 117 I CB -0.538 37.518 38.000 0.094 0.000 1.079 117 I HN 0.235 nan 8.210 nan 0.000 0.425 118 D N 0.621 121.047 120.400 0.043 0.000 2.123 118 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 118 D C 2.108 178.434 176.300 0.043 0.000 0.976 118 D CA 0.899 54.920 54.000 0.034 0.000 0.831 118 D CB -0.190 40.634 40.800 0.040 0.000 0.974 118 D HN 0.239 nan 8.370 nan 0.000 0.469 119 E N 0.334 120.561 120.200 0.045 0.000 2.110 119 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 119 E C 2.122 178.748 176.600 0.044 0.000 0.988 119 E CA 0.360 56.788 56.400 0.046 0.000 0.804 119 E CB -0.084 29.641 29.700 0.042 0.000 0.745 119 E HN 0.169 nan 8.360 nan 0.000 0.458 120 L N 1.459 122.702 121.223 0.032 0.000 2.017 120 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 120 L C 1.962 178.854 176.870 0.036 0.000 1.073 120 L CA 1.897 56.746 54.840 0.014 0.000 0.745 120 L CB -0.324 41.733 42.059 -0.004 0.000 0.894 120 L HN 0.029 nan 8.230 nan 0.000 0.432 121 E N -0.554 119.673 120.200 0.044 0.000 2.028 121 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 121 E C 2.159 178.851 176.600 0.155 0.000 0.984 121 E CA 1.228 57.688 56.400 0.099 0.000 0.800 121 E CB -0.070 29.614 29.700 -0.026 0.000 0.758 121 E HN 0.391 nan 8.360 nan 0.000 0.448 122 I N 1.076 121.714 120.570 0.113 0.000 2.193 122 I HA -0.167 4.003 4.170 -0.001 0.000 0.240 122 I C 2.215 178.385 176.117 0.088 0.000 1.084 122 I CA 1.483 62.849 61.300 0.111 0.000 1.365 122 I CB -0.700 37.352 38.000 0.087 0.000 1.064 122 I HN -0.039 nan 8.210 nan 0.000 0.410 123 K N 0.108 120.554 120.400 0.077 0.000 2.121 123 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 123 K C 2.121 178.771 176.600 0.084 0.000 1.041 123 K CA 1.178 57.509 56.287 0.073 0.000 0.969 123 K CB -0.155 32.388 32.500 0.072 0.000 0.799 123 K HN 0.127 nan 8.250 nan 0.000 0.456 124 T N 1.071 115.681 114.554 0.093 0.000 2.732 124 T HA 0.004 4.354 4.350 -0.001 0.000 0.261 124 T C 1.570 176.325 174.700 0.091 0.000 1.040 124 T CA 1.005 63.180 62.100 0.126 0.000 1.145 124 T CB -0.109 68.812 68.868 0.088 0.000 0.866 124 T HN 0.050 nan 8.240 nan 0.000 0.427 125 L N 0.744 122.001 121.223 0.056 0.000 2.478 125 L HA 0.197 4.536 4.340 -0.001 0.000 0.223 125 L C 1.825 178.678 176.870 -0.028 0.000 1.140 125 L CA 0.315 55.163 54.840 0.012 0.000 0.842 125 L CB -0.804 41.279 42.059 0.039 0.000 0.953 125 L HN 0.503 nan 8.230 nan 0.000 0.452 126 G N 0.581 109.390 108.800 0.014 0.000 2.305 126 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.287 126 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.287 126 G C 1.056 175.922 174.900 -0.057 0.000 1.036 126 G CA 0.663 45.761 45.100 -0.004 0.000 0.887 126 G HN 0.531 nan 8.290 nan 0.000 0.505 127 S N -1.237 114.461 115.700 -0.003 0.000 2.453 127 S HA 0.325 4.794 4.470 -0.001 0.000 0.231 127 S C 1.617 176.313 174.600 0.160 0.000 1.005 127 S CA 0.926 59.112 58.200 -0.024 0.000 0.949 127 S CB 0.242 63.500 63.200 0.096 0.000 0.774 127 S HN 1.613 nan 8.310 nan 0.000 0.510 128 G N 0.610 109.510 108.800 0.167 0.000 2.539 128 G HA2 0.310 4.270 3.960 -0.001 0.000 0.258 128 G HA3 0.310 4.270 3.960 -0.001 0.000 0.258 128 G C 0.289 175.304 174.900 0.192 0.000 1.202 128 G CA -0.438 44.762 45.100 0.167 0.000 0.851 128 G HN 0.362 nan 8.290 nan 0.000 0.556 129 E N -0.207 120.064 120.200 0.118 0.000 2.106 129 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 129 E C 0.754 177.393 176.600 0.064 0.000 0.984 129 E CA 0.850 57.287 56.400 0.062 0.000 0.806 129 E CB 0.071 29.781 29.700 0.017 0.000 0.750 129 E HN 0.399 nan 8.360 nan 0.000 0.458 130 K N 0.457 120.897 120.400 0.066 0.000 2.553 130 K HA 0.153 4.473 4.320 -0.001 0.000 0.250 130 K C -1.119 175.517 176.600 0.059 0.000 0.953 130 K CA -0.511 55.810 56.287 0.056 0.000 0.800 130 K CB 1.700 34.223 32.500 0.037 0.000 1.243 130 K HN 0.034 nan 8.250 nan 0.000 0.435 131 S N 2.092 117.826 115.700 0.058 0.000 2.601 131 S HA 0.523 4.993 4.470 -0.001 0.000 0.271 131 S C 0.624 175.248 174.600 0.040 0.000 1.305 131 S CA -0.437 57.795 58.200 0.053 0.000 1.022 131 S CB 1.299 64.529 63.200 0.050 0.000 0.940 131 S HN 0.712 nan 8.310 nan 0.000 0.525 132 G N 0.490 109.313 108.800 0.038 0.000 2.588 132 G HA2 0.339 4.299 3.960 -0.001 0.000 0.278 132 G HA3 0.339 4.299 3.960 -0.001 0.000 0.278 132 G C 1.011 175.926 174.900 0.025 0.000 1.307 132 G CA -0.218 44.901 45.100 0.030 0.000 1.016 132 G HN 1.260 nan 8.290 nan 0.000 0.503 133 S N -1.488 114.225 115.700 0.021 0.000 2.547 133 S HA -0.002 4.467 4.470 -0.001 0.000 0.235 133 S C 2.166 176.776 174.600 0.016 0.000 0.980 133 S CA 1.050 59.260 58.200 0.017 0.000 0.941 133 S CB -0.201 63.008 63.200 0.014 0.000 0.763 133 S HN 0.874 nan 8.310 nan 0.000 0.532 134 G N 1.082 109.893 108.800 0.020 0.000 2.509 134 G HA2 0.391 4.351 3.960 -0.001 0.000 0.218 134 G HA3 0.391 4.351 3.960 -0.001 0.000 0.218 134 G C 0.969 175.880 174.900 0.017 0.000 1.124 134 G CA 0.166 45.278 45.100 0.020 0.000 0.776 134 G HN 1.267 nan 8.290 nan 0.000 0.547 135 G N -1.125 107.686 108.800 0.018 0.000 2.725 135 G HA2 0.343 4.303 3.960 -0.001 0.000 0.220 135 G HA3 0.343 4.303 3.960 -0.001 0.000 0.220 135 G C -0.051 174.860 174.900 0.019 0.000 1.357 135 G CA -0.180 44.929 45.100 0.015 0.000 0.866 135 G HN 1.430 nan 8.290 nan 0.000 0.548 136 A N 0.676 123.503 122.820 0.012 0.000 2.508 136 A HA 0.778 5.098 4.320 -0.001 0.000 0.336 136 A C -0.482 177.094 177.584 -0.012 0.000 1.360 136 A CA -0.210 51.834 52.037 0.012 0.000 0.841 136 A CB 1.089 20.100 19.000 0.019 0.000 1.136 136 A HN 0.718 nan 8.150 nan 0.000 0.489 137 P HA -0.018 nan 4.420 nan 0.000 0.229 137 P C 0.769 177.986 177.300 -0.138 0.000 1.160 137 P CA 0.783 63.852 63.100 -0.052 0.000 0.777 137 P CB 0.026 31.720 31.700 -0.010 0.000 0.814 138 T N 1.329 115.823 114.554 -0.099 0.000 2.919 138 T HA 0.177 4.527 4.350 -0.001 0.000 0.302 138 T C -1.498 173.124 174.700 -0.131 0.000 1.031 138 T CA -1.333 60.679 62.100 -0.147 0.000 1.127 138 T CB 0.671 69.536 68.868 -0.004 0.000 0.952 138 T HN -0.101 nan 8.240 nan 0.000 0.540 139 P HA 0.214 nan 4.420 nan 0.000 0.218 139 P C 0.130 177.362 177.300 -0.115 0.000 1.149 139 P CA 0.738 63.748 63.100 -0.150 0.000 0.817 139 P CB 0.227 31.822 31.700 -0.174 0.000 0.785 140 I N -2.021 118.514 120.570 -0.058 0.000 2.752 140 I HA 0.532 4.702 4.170 -0.001 0.000 0.295 140 I C -0.084 176.098 176.117 0.110 0.000 1.219 140 I CA -1.136 60.174 61.300 0.016 0.000 1.030 140 I CB 2.113 40.110 38.000 -0.005 0.000 1.259 140 I HN -0.110 nan 8.210 nan 0.000 0.423 141 G N 5.004 113.866 108.800 0.104 0.000 2.532 141 G HA2 0.276 4.235 3.960 -0.001 0.000 0.291 141 G HA3 0.276 4.235 3.960 -0.001 0.000 0.291 141 G C 0.647 175.522 174.900 -0.041 0.000 1.349 141 G CA -0.572 44.546 45.100 0.029 0.000 1.038 141 G HN 0.635 nan 8.290 nan 0.000 0.518 142 M N -0.928 118.466 119.600 -0.344 0.000 2.106 142 M HA -0.083 4.397 4.480 -0.001 0.000 0.259 142 M C 0.819 176.874 176.300 -0.408 0.000 1.068 142 M CA 1.592 56.559 55.300 -0.555 0.000 1.100 142 M CB -0.377 31.579 32.600 -1.074 0.000 1.351 142 M HN 0.537 nan 8.290 nan 0.000 0.404 143 Y N -0.630 119.699 120.300 0.050 0.000 2.960 143 Y HA 0.342 4.892 4.550 -0.000 0.000 0.393 143 Y C 1.530 177.492 175.900 0.104 0.000 1.118 143 Y CA -0.672 57.458 58.100 0.049 0.000 1.850 143 Y CB -0.792 37.683 38.460 0.025 0.000 1.827 143 Y HN 0.148 nan 8.280 nan 0.000 0.463 144 A N 0.368 123.308 122.820 0.199 0.000 1.872 144 A HA -0.118 4.201 4.320 -0.001 0.000 0.214 144 A C 2.023 179.722 177.584 0.191 0.000 1.187 144 A CA 1.069 53.255 52.037 0.248 0.000 0.614 144 A CB -0.438 18.728 19.000 0.276 0.000 0.826 144 A HN 0.520 nan 8.150 nan 0.000 0.442 145 L N 0.022 121.331 121.223 0.143 0.000 1.990 145 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 145 L C 2.511 179.444 176.870 0.105 0.000 1.072 145 L CA 2.453 57.358 54.840 0.109 0.000 0.755 145 L CB -1.021 41.094 42.059 0.093 0.000 0.889 145 L HN 0.510 nan 8.230 nan 0.000 0.432 146 R N -0.083 120.483 120.500 0.110 0.000 2.091 146 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 146 R C 2.175 178.515 176.300 0.067 0.000 1.136 146 R CA 1.840 57.986 56.100 0.078 0.000 0.959 146 R CB -0.309 30.045 30.300 0.091 0.000 0.856 146 R HN 0.518 nan 8.270 nan 0.000 0.437 147 E N -1.207 119.071 120.200 0.131 0.000 2.051 147 E HA -0.251 4.099 4.350 -0.001 0.000 0.192 147 E C 1.769 178.367 176.600 -0.003 0.000 0.991 147 E CA 1.523 58.026 56.400 0.171 0.000 0.799 147 E CB -0.362 29.564 29.700 0.376 0.000 0.748 147 E HN 0.392 nan 8.360 nan 0.000 0.449 148 Y N 1.532 121.532 120.300 -0.500 0.000 2.097 148 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 148 Y C 1.951 177.593 175.900 -0.430 0.000 1.152 148 Y CA 1.501 58.986 58.100 -1.025 0.000 1.136 148 Y CB -0.333 37.552 38.460 -0.957 0.000 0.975 148 Y HN -0.057 nan 8.280 nan 0.000 0.498 149 L N -0.979 120.065 121.223 -0.298 0.000 2.083 149 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 149 L C 2.540 179.276 176.870 -0.225 0.000 1.083 149 L CA 1.464 56.125 54.840 -0.299 0.000 0.752 149 L CB -0.733 41.265 42.059 -0.101 0.000 0.899 149 L HN 0.129 nan 8.230 nan 0.000 0.433 150 S N -0.098 115.522 115.700 -0.132 0.000 2.355 150 S HA -0.139 4.331 4.470 -0.001 0.000 0.222 150 S C 2.230 176.782 174.600 -0.080 0.000 1.031 150 S CA 1.183 59.337 58.200 -0.076 0.000 0.993 150 S CB -0.267 62.923 63.200 -0.018 0.000 0.859 150 S HN 0.490 nan 8.310 nan 0.000 0.453 151 A N 1.586 124.358 122.820 -0.081 0.000 1.902 151 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 151 A C 2.104 179.626 177.584 -0.103 0.000 1.181 151 A CA 1.546 53.567 52.037 -0.027 0.000 0.623 151 A CB -0.484 18.582 19.000 0.110 0.000 0.818 151 A HN 0.406 nan 8.150 nan 0.000 0.443 152 R N -0.026 120.316 120.500 -0.263 0.000 2.073 152 R HA -0.102 4.237 4.340 -0.001 0.000 0.229 152 R C 2.578 178.777 176.300 -0.169 0.000 1.120 152 R CA 1.633 57.569 56.100 -0.275 0.000 0.967 152 R CB -0.223 29.745 30.300 -0.553 0.000 0.862 152 R HN 0.688 nan 8.270 nan 0.000 0.436 153 S N -0.743 114.859 115.700 -0.163 0.000 2.402 153 S HA -0.104 4.365 4.470 -0.001 0.000 0.229 153 S C 1.826 176.389 174.600 -0.062 0.000 1.021 153 S CA 1.623 59.763 58.200 -0.100 0.000 0.974 153 S CB -0.391 62.755 63.200 -0.089 0.000 0.800 153 S HN 0.259 nan 8.310 nan 0.000 0.484 154 T N 2.174 116.696 114.554 -0.054 0.000 2.746 154 T HA -0.011 4.339 4.350 -0.001 0.000 0.267 154 T C 1.854 176.540 174.700 -0.023 0.000 1.039 154 T CA 1.508 63.590 62.100 -0.030 0.000 1.142 154 T CB -0.513 68.344 68.868 -0.018 0.000 0.866 154 T HN 0.312 nan 8.240 nan 0.000 0.444 155 V N 1.224 121.122 119.914 -0.026 0.000 2.488 155 V HA -0.086 4.034 4.120 -0.001 0.000 0.246 155 V C 2.423 178.510 176.094 -0.011 0.000 1.046 155 V CA 1.376 63.669 62.300 -0.012 0.000 1.053 155 V CB -0.535 31.286 31.823 -0.004 0.000 0.679 155 V HN 0.514 nan 8.190 nan 0.000 0.458 156 E N 0.085 120.270 120.200 -0.026 0.000 2.058 156 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 156 E C 1.951 178.540 176.600 -0.017 0.000 0.997 156 E CA 1.653 58.040 56.400 -0.022 0.000 0.801 156 E CB -0.177 29.499 29.700 -0.039 0.000 0.746 156 E HN 0.557 nan 8.360 nan 0.000 0.450 157 D N 0.562 120.949 120.400 -0.021 0.000 2.087 157 D HA -0.148 4.491 4.640 -0.001 0.000 0.192 157 D C 1.751 178.045 176.300 -0.010 0.000 0.993 157 D CA 1.245 55.235 54.000 -0.016 0.000 0.828 157 D CB -0.015 40.775 40.800 -0.017 0.000 0.968 157 D HN 0.025 nan 8.370 nan 0.000 0.448 158 K N -0.159 120.236 120.400 -0.007 0.000 2.103 158 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 158 K C 2.231 178.831 176.600 -0.000 0.000 1.048 158 K CA 0.646 56.932 56.287 -0.003 0.000 0.930 158 K CB -0.105 32.395 32.500 -0.001 0.000 0.716 158 K HN 0.197 nan 8.250 nan 0.000 0.444 159 L N 0.475 121.699 121.223 0.002 0.000 2.109 159 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 159 L C 2.210 179.081 176.870 0.002 0.000 1.086 159 L CA 0.897 55.741 54.840 0.006 0.000 0.760 159 L CB -0.224 41.843 42.059 0.013 0.000 0.910 159 L HN 0.157 nan 8.230 nan 0.000 0.437 160 L N -1.035 120.186 121.223 -0.003 0.000 2.084 160 L HA 0.198 4.538 4.340 -0.001 0.000 0.202 160 L C 1.225 178.091 176.870 -0.005 0.000 1.074 160 L CA 0.622 55.459 54.840 -0.005 0.000 0.757 160 L CB -0.756 41.297 42.059 -0.009 0.000 0.918 160 L HN 0.394 nan 8.230 nan 0.000 0.444 173 G N 0.452 109.252 108.800 -0.001 0.000 2.634 173 G HA2 0.499 4.459 3.960 -0.001 0.000 0.255 173 G HA3 0.499 4.459 3.960 -0.001 0.000 0.255 173 G C 0.658 175.559 174.900 0.002 0.000 1.205 173 G CA 0.526 45.627 45.100 0.001 0.000 0.884 173 G HN 1.284 nan 8.290 nan 0.000 0.549 174 S N -0.771 114.931 115.700 0.003 0.000 2.572 174 S HA 0.091 4.561 4.470 -0.001 0.000 0.279 174 S C 0.955 175.559 174.600 0.006 0.000 1.341 174 S CA -0.292 57.911 58.200 0.004 0.000 1.043 174 S CB 0.846 64.049 63.200 0.005 0.000 0.887 174 S HN 0.510 nan 8.310 nan 0.000 0.516 175 Q N 2.216 122.019 119.800 0.005 0.000 2.246 175 Q HA 0.122 4.462 4.340 -0.001 0.000 0.202 175 Q C 0.288 176.292 176.000 0.007 0.000 0.883 175 Q CA 0.014 55.821 55.803 0.006 0.000 0.952 175 Q CB 0.292 29.033 28.738 0.004 0.000 1.078 175 Q HN 0.624 nan 8.270 nan 0.000 0.493 176 S N 2.972 118.677 115.700 0.007 0.000 2.481 176 S HA 0.097 4.567 4.470 -0.001 0.000 0.282 176 S C -1.250 173.356 174.600 0.009 0.000 1.243 176 S CA -1.206 56.998 58.200 0.007 0.000 1.078 176 S CB 0.763 63.967 63.200 0.006 0.000 0.916 176 S HN 0.079 nan 8.310 nan 0.000 0.495 177 P HA -0.045 nan 4.420 nan 0.000 0.218 177 P C 1.266 178.570 177.300 0.008 0.000 1.149 177 P CA 0.933 64.038 63.100 0.010 0.000 0.817 177 P CB -0.015 31.689 31.700 0.007 0.000 0.785 178 S N -0.006 115.697 115.700 0.004 0.000 2.387 178 S HA -0.079 4.391 4.470 -0.001 0.000 0.226 178 S C 1.885 176.486 174.600 0.001 0.000 1.026 178 S CA 0.584 58.784 58.200 -0.000 0.000 0.972 178 S CB -1.074 62.125 63.200 -0.001 0.000 0.814 178 S HN 0.050 nan 8.310 nan 0.000 0.477 179 L N 1.514 122.741 121.223 0.006 0.000 2.079 179 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 179 L C 2.012 178.892 176.870 0.017 0.000 1.081 179 L CA 1.350 56.196 54.840 0.010 0.000 0.752 179 L CB -0.587 41.478 42.059 0.011 0.000 0.896 179 L HN 0.247 nan 8.230 nan 0.000 0.433 180 L N -1.054 120.184 121.223 0.024 0.000 2.027 180 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 180 L C 2.280 179.167 176.870 0.027 0.000 1.074 180 L CA 1.749 56.617 54.840 0.046 0.000 0.745 180 L CB -0.564 41.527 42.059 0.054 0.000 0.898 180 L HN 0.251 nan 8.230 nan 0.000 0.433 181 L N -0.680 120.540 121.223 -0.005 0.000 2.191 181 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 181 L C 2.520 179.344 176.870 -0.077 0.000 1.103 181 L CA 1.388 56.196 54.840 -0.054 0.000 0.769 181 L CB -0.482 41.554 42.059 -0.039 0.000 0.908 181 L HN 0.448 nan 8.230 nan 0.000 0.438 182 E N 0.481 120.661 120.200 -0.034 0.000 2.072 182 E HA -0.269 4.081 4.350 -0.001 0.000 0.191 182 E C 2.231 178.821 176.600 -0.017 0.000 0.985 182 E CA 0.985 57.373 56.400 -0.021 0.000 0.801 182 E CB -0.006 29.695 29.700 0.001 0.000 0.750 182 E HN 0.297 nan 8.360 nan 0.000 0.452 183 L N 1.634 122.856 121.223 -0.000 0.000 2.013 183 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 183 L C 2.551 179.402 176.870 -0.032 0.000 1.073 183 L CA 2.217 57.080 54.840 0.039 0.000 0.753 183 L CB -0.482 41.653 42.059 0.126 0.000 0.890 183 L HN 0.055 nan 8.230 nan 0.000 0.432 184 R N -1.266 119.052 120.500 -0.304 0.000 2.092 184 R HA -0.215 4.125 4.340 -0.001 0.000 0.231 184 R C 2.349 178.466 176.300 -0.306 0.000 1.119 184 R CA 1.552 57.192 56.100 -0.766 0.000 0.970 184 R CB -0.297 29.354 30.300 -1.081 0.000 0.864 184 R HN 0.424 nan 8.270 nan 0.000 0.440 185 Q N 0.652 120.359 119.800 -0.156 0.000 2.167 185 Q HA -0.027 4.312 4.340 -0.001 0.000 0.202 185 Q C 1.849 177.881 176.000 0.053 0.000 0.970 185 Q CA 1.560 57.330 55.803 -0.054 0.000 0.855 185 Q CB -0.090 28.626 28.738 -0.037 0.000 0.911 185 Q HN 0.487 nan 8.270 nan 0.000 0.438 186 I N 0.435 121.070 120.570 0.108 0.000 2.179 186 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 186 I C 1.512 177.887 176.117 0.430 0.000 1.088 186 I CA 1.402 62.878 61.300 0.292 0.000 1.357 186 I CB -0.293 37.840 38.000 0.221 0.000 1.051 186 I HN 0.196 nan 8.210 nan 0.000 0.409 187 D N 0.998 121.575 120.400 0.296 0.000 2.097 187 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 187 D C 2.246 178.669 176.300 0.206 0.000 0.989 187 D CA 1.660 55.850 54.000 0.316 0.000 0.827 187 D CB -0.281 40.676 40.800 0.262 0.000 0.966 187 D HN 0.352 nan 8.370 nan 0.000 0.456 188 A N 1.250 124.127 122.820 0.095 0.000 1.845 188 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 188 A C 1.915 179.624 177.584 0.209 0.000 1.195 188 A CA 1.954 54.033 52.037 0.070 0.000 0.616 188 A CB -0.633 18.330 19.000 -0.062 0.000 0.832 188 A HN 0.034 nan 8.150 nan 0.000 0.443 189 D N -0.995 119.488 120.400 0.140 0.000 2.123 189 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 189 D C 1.559 177.841 176.300 -0.030 0.000 0.992 189 D CA 1.073 55.094 54.000 0.034 0.000 0.833 189 D CB -0.418 40.351 40.800 -0.052 0.000 0.954 189 D HN 0.480 nan 8.370 nan 0.000 0.455 190 F N 0.066 120.047 119.950 0.051 0.000 2.293 190 F HA -0.089 4.437 4.527 -0.001 0.000 0.300 190 F C 2.342 178.097 175.800 -0.074 0.000 1.086 190 F CA 0.607 58.602 58.000 -0.007 0.000 1.375 190 F CB -0.034 38.969 39.000 0.005 0.000 1.045 190 F HN -0.070 nan 8.300 nan 0.000 0.516 191 M N -1.095 118.580 119.600 0.126 0.000 2.236 191 M HA -0.069 4.411 4.480 -0.001 0.000 0.266 191 M C 2.272 178.549 176.300 -0.037 0.000 1.070 191 M CA 0.995 56.324 55.300 0.050 0.000 1.137 191 M CB -1.199 31.473 32.600 0.120 0.000 1.378 191 M HN 0.223 nan 8.290 nan 0.000 0.426 192 L N 1.128 122.321 121.223 -0.050 0.000 2.012 192 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 192 L C 2.216 178.972 176.870 -0.189 0.000 1.073 192 L CA 2.004 56.713 54.840 -0.217 0.000 0.748 192 L CB -0.649 41.287 42.059 -0.206 0.000 0.891 192 L HN 0.188 nan 8.230 nan 0.000 0.431 193 K N -1.164 119.128 120.400 -0.181 0.000 2.147 193 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 193 K C 1.910 178.367 176.600 -0.239 0.000 1.049 193 K CA 1.473 57.631 56.287 -0.214 0.000 0.936 193 K CB -0.247 32.087 32.500 -0.277 0.000 0.722 193 K HN 0.296 nan 8.250 nan 0.000 0.446 194 V N 1.657 121.424 119.914 -0.245 0.000 2.427 194 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 194 V C 1.927 177.843 176.094 -0.297 0.000 1.051 194 V CA 1.647 63.718 62.300 -0.383 0.000 1.048 194 V CB -0.392 31.235 31.823 -0.327 0.000 0.666 194 V HN 0.323 nan 8.190 nan 0.000 0.456 195 E N 0.300 120.378 120.200 -0.202 0.000 2.051 195 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 195 E C 2.254 178.772 176.600 -0.137 0.000 0.991 195 E CA 1.427 57.734 56.400 -0.156 0.000 0.799 195 E CB -0.237 29.368 29.700 -0.158 0.000 0.748 195 E HN 0.495 nan 8.360 nan 0.000 0.449 196 L N 0.614 121.748 121.223 -0.149 0.000 2.017 196 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 196 L C 2.683 179.501 176.870 -0.085 0.000 1.073 196 L CA 1.057 55.828 54.840 -0.114 0.000 0.745 196 L CB -0.617 41.362 42.059 -0.134 0.000 0.894 196 L HN 0.142 nan 8.230 nan 0.000 0.432 197 A N 0.430 123.167 122.820 -0.140 0.000 1.940 197 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 197 A C 2.446 180.035 177.584 0.008 0.000 1.176 197 A CA 2.381 54.369 52.037 -0.081 0.000 0.631 197 A CB -0.994 17.887 19.000 -0.198 0.000 0.814 197 A HN 0.569 nan 8.150 nan 0.000 0.446 198 T N -2.656 111.855 114.554 -0.072 0.000 2.777 198 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 198 T C 1.841 176.554 174.700 0.022 0.000 1.040 198 T CA 1.963 64.073 62.100 0.016 0.000 1.141 198 T CB -1.212 67.644 68.868 -0.021 0.000 0.868 198 T HN 0.402 nan 8.240 nan 0.000 0.444 199 T N 0.907 115.464 114.554 0.005 0.000 2.652 199 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 199 T C 1.774 176.496 174.700 0.038 0.000 1.039 199 T CA 1.863 63.970 62.100 0.011 0.000 1.153 199 T CB -0.773 68.099 68.868 0.007 0.000 0.863 199 T HN 0.622 nan 8.240 nan 0.000 0.428 200 H N 0.995 120.044 119.070 -0.034 0.000 2.319 200 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 200 H C 2.075 177.388 175.328 -0.025 0.000 1.092 200 H CA 1.454 57.486 56.048 -0.026 0.000 1.302 200 H CB -0.605 29.143 29.762 -0.024 0.000 1.373 200 H HN 0.178 nan 8.280 nan 0.000 0.497 201 L N -0.128 121.126 121.223 0.050 0.000 2.083 201 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 201 L C 2.245 179.049 176.870 -0.110 0.000 1.083 201 L CA 1.838 56.657 54.840 -0.035 0.000 0.752 201 L CB -0.779 41.302 42.059 0.037 0.000 0.899 201 L HN 0.228 nan 8.230 nan 0.000 0.433 202 S N -1.157 114.499 115.700 -0.074 0.000 2.356 202 S HA -0.183 4.287 4.470 -0.001 0.000 0.223 202 S C 1.807 176.350 174.600 -0.096 0.000 1.032 202 S CA 1.698 59.848 58.200 -0.084 0.000 1.005 202 S CB -0.666 62.506 63.200 -0.047 0.000 0.867 202 S HN 0.575 nan 8.310 nan 0.000 0.449 203 T N 2.958 117.451 114.554 -0.102 0.000 2.665 203 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 203 T C 1.878 176.504 174.700 -0.123 0.000 1.035 203 T CA 1.307 63.343 62.100 -0.106 0.000 1.151 203 T CB -0.325 68.467 68.868 -0.128 0.000 0.862 203 T HN 0.225 nan 8.240 nan 0.000 0.438 204 M N 0.679 120.170 119.600 -0.182 0.000 2.117 204 M HA -0.028 4.452 4.480 -0.001 0.000 0.262 204 M C 2.521 178.745 176.300 -0.125 0.000 1.065 204 M CA 1.084 56.289 55.300 -0.159 0.000 1.114 204 M CB -1.387 31.096 32.600 -0.196 0.000 1.361 204 M HN 0.143 nan 8.290 nan 0.000 0.408 205 V N 0.264 120.068 119.914 -0.184 0.000 2.343 205 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 205 V C 2.529 178.597 176.094 -0.044 0.000 1.051 205 V CA 1.604 63.768 62.300 -0.226 0.000 1.036 205 V CB -0.657 30.936 31.823 -0.384 0.000 0.654 205 V HN 0.445 nan 8.190 nan 0.000 0.451 206 R N 0.019 120.497 120.500 -0.036 0.000 2.092 206 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 206 R C 2.458 178.782 176.300 0.041 0.000 1.119 206 R CA 1.342 57.451 56.100 0.015 0.000 0.970 206 R CB -0.578 29.720 30.300 -0.002 0.000 0.864 206 R HN 0.530 nan 8.270 nan 0.000 0.440 207 A N 0.855 123.685 122.820 0.017 0.000 1.908 207 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 207 A C 2.334 179.969 177.584 0.085 0.000 1.181 207 A CA 1.525 53.583 52.037 0.036 0.000 0.627 207 A CB -0.505 18.499 19.000 0.006 0.000 0.818 207 A HN 0.120 nan 8.150 nan 0.000 0.445 208 V N -0.009 119.971 119.914 0.110 0.000 2.548 208 V HA -0.221 3.899 4.120 -0.001 0.000 0.249 208 V C 2.361 178.600 176.094 0.241 0.000 1.055 208 V CA 1.697 64.114 62.300 0.195 0.000 1.065 208 V CB -0.728 31.258 31.823 0.272 0.000 0.681 208 V HN 0.551 nan 8.190 nan 0.000 0.462 209 I N 0.841 121.543 120.570 0.220 0.000 2.127 209 I HA -0.288 3.882 4.170 -0.001 0.000 0.241 209 I C 2.489 178.728 176.117 0.203 0.000 1.075 209 I CA 2.208 63.629 61.300 0.202 0.000 1.334 209 I CB -0.490 37.603 38.000 0.155 0.000 1.040 209 I HN 0.397 nan 8.210 nan 0.000 0.405 210 N N 1.022 119.815 118.700 0.155 0.000 2.058 210 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 210 N C 1.828 177.431 175.510 0.156 0.000 1.037 210 N CA 1.902 55.035 53.050 0.139 0.000 0.848 210 N CB -0.208 38.336 38.487 0.095 0.000 1.021 210 N HN 0.325 nan 8.380 nan 0.000 0.422 211 A N -0.740 122.172 122.820 0.154 0.000 1.908 211 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 211 A C 2.256 179.950 177.584 0.184 0.000 1.181 211 A CA 1.565 53.687 52.037 0.143 0.000 0.627 211 A CB -1.287 17.794 19.000 0.134 0.000 0.818 211 A HN 0.614 nan 8.150 nan 0.000 0.445 212 Y N 0.260 120.637 120.300 0.128 0.000 2.133 212 Y HA -0.100 4.449 4.550 -0.001 0.000 0.287 212 Y C 2.025 178.064 175.900 0.230 0.000 1.134 212 Y CA 1.889 60.083 58.100 0.156 0.000 1.133 212 Y CB -0.219 38.315 38.460 0.124 0.000 0.987 212 Y HN 0.198 nan 8.280 nan 0.000 0.502 213 L N -0.281 121.181 121.223 0.398 0.000 2.141 213 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 213 L C 2.200 179.252 176.870 0.303 0.000 1.094 213 L CA 0.964 56.031 54.840 0.378 0.000 0.763 213 L CB -0.497 41.753 42.059 0.319 0.000 0.908 213 L HN 0.326 nan 8.230 nan 0.000 0.437 214 L N -0.530 120.799 121.223 0.176 0.000 2.291 214 L HA -0.087 4.252 4.340 -0.001 0.000 0.214 214 L C 1.481 178.351 176.870 -0.001 0.000 1.120 214 L CA 0.736 55.630 54.840 0.089 0.000 0.799 214 L CB -0.240 41.855 42.059 0.061 0.000 0.925 214 L HN 0.379 nan 8.230 nan 0.000 0.446 215 N N -1.076 117.609 118.700 -0.026 0.000 2.159 215 N HA -0.026 4.714 4.740 -0.001 0.000 0.217 215 N C 1.478 176.852 175.510 -0.226 0.000 1.223 215 N CA 0.004 52.979 53.050 -0.124 0.000 0.896 215 N CB 0.367 38.813 38.487 -0.069 0.000 1.064 215 N HN 0.490 nan 8.380 nan 0.000 0.518 216 W N 2.057 123.146 121.300 -0.352 0.000 2.374 216 W HA -0.001 4.658 4.660 -0.001 0.000 0.288 216 W C 1.075 177.438 176.519 -0.259 0.000 1.218 216 W CA 0.384 57.432 57.345 -0.495 0.000 1.245 216 W CB -0.620 28.453 29.460 -0.646 0.000 1.126 216 W HN -0.083 nan 8.180 nan 0.000 0.545 217 K N 0.863 120.624 120.400 -1.065 0.000 2.026 217 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 217 K C 2.231 178.577 176.600 -0.423 0.000 1.048 217 K CA 1.800 57.499 56.287 -0.980 0.000 0.929 217 K CB -0.167 31.712 32.500 -1.035 0.000 0.713 217 K HN -0.096 nan 8.250 nan 0.000 0.439 218 K N 0.872 121.077 120.400 -0.326 0.000 2.217 218 K HA -0.037 4.283 4.320 -0.001 0.000 0.202 218 K C 2.108 178.627 176.600 -0.136 0.000 1.051 218 K CA 0.773 56.943 56.287 -0.195 0.000 0.952 218 K CB -0.152 32.251 32.500 -0.162 0.000 0.736 218 K HN 0.184 nan 8.250 nan 0.000 0.453 219 L N 0.733 121.881 121.223 -0.124 0.000 2.042 219 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 219 L C 2.209 179.067 176.870 -0.020 0.000 1.076 219 L CA 0.949 55.752 54.840 -0.061 0.000 0.749 219 L CB -0.443 41.588 42.059 -0.048 0.000 0.893 219 L HN 0.074 nan 8.230 nan 0.000 0.432 220 I N -1.312 119.259 120.570 0.002 0.000 2.339 220 I HA -0.081 4.088 4.170 -0.001 0.000 0.245 220 I C 0.939 177.050 176.117 -0.011 0.000 1.096 220 I CA 1.052 62.375 61.300 0.038 0.000 1.408 220 I CB -0.705 37.366 38.000 0.119 0.000 1.092 220 I HN 0.269 nan 8.210 nan 0.000 0.423 221 Q N 1.988 121.754 119.800 -0.057 0.000 2.644 221 Q HA 0.271 4.611 4.340 -0.001 0.000 0.245 221 Q C -1.850 174.097 176.000 -0.089 0.000 1.064 221 Q CA -1.696 54.067 55.803 -0.067 0.000 0.860 221 Q CB 1.256 29.948 28.738 -0.075 0.000 1.145 221 Q HN 0.267 nan 8.270 nan 0.000 0.515 222 P HA -0.007 nan 4.420 nan 0.000 0.245 222 P C -0.184 177.070 177.300 -0.077 0.000 1.212 222 P CA 0.440 63.489 63.100 -0.086 0.000 0.774 222 P CB 0.765 32.413 31.700 -0.086 0.000 0.999 223 R N -0.532 119.927 120.500 -0.068 0.000 2.604 223 R HA 0.529 4.868 4.340 -0.001 0.000 0.281 223 R C -0.782 175.483 176.300 -0.057 0.000 1.020 223 R CA -0.371 55.694 56.100 -0.059 0.000 0.899 223 R CB 2.163 32.432 30.300 -0.051 0.000 1.205 223 R HN -0.102 nan 8.270 nan 0.000 0.450 224 T N -1.217 113.305 114.554 -0.054 0.000 3.109 224 T HA 0.532 4.881 4.350 -0.001 0.000 0.311 224 T C -0.256 174.418 174.700 -0.043 0.000 1.011 224 T CA -0.972 61.097 62.100 -0.052 0.000 1.026 224 T CB 1.945 70.779 68.868 -0.057 0.000 1.047 224 T HN 0.652 nan 8.240 nan 0.000 0.448 225 G N 1.643 110.417 108.800 -0.044 0.000 2.744 225 G HA2 0.508 4.468 3.960 -0.001 0.000 0.309 225 G HA3 0.508 4.468 3.960 -0.001 0.000 0.309 225 G C -0.287 174.593 174.900 -0.034 0.000 1.328 225 G CA -0.677 44.404 45.100 -0.032 0.000 1.034 225 G HN 0.735 nan 8.290 nan 0.000 0.518 226 T N 2.446 116.987 114.554 -0.021 0.000 2.776 226 T HA 0.148 4.498 4.350 -0.001 0.000 0.292 226 T C 0.124 174.839 174.700 0.025 0.000 0.921 226 T CA -0.045 62.018 62.100 -0.061 0.000 1.038 226 T CB 0.697 69.522 68.868 -0.071 0.000 0.910 226 T HN 0.386 nan 8.240 nan 0.000 0.536 227 D N 1.745 122.152 120.400 0.010 0.000 2.519 227 D HA 0.030 4.669 4.640 -0.001 0.000 0.238 227 D C 1.426 177.823 176.300 0.162 0.000 1.192 227 D CA -0.140 53.969 54.000 0.182 0.000 0.835 227 D CB -0.004 40.839 40.800 0.072 0.000 0.975 227 D HN 0.516 nan 8.370 nan 0.000 0.490 228 H N 0.415 119.541 119.070 0.093 0.000 2.390 228 H HA -0.091 4.465 4.556 -0.001 0.000 0.298 228 H C 1.833 177.172 175.328 0.019 0.000 1.106 228 H CA 0.988 57.062 56.048 0.044 0.000 1.297 228 H CB 0.099 29.871 29.762 0.016 0.000 1.375 228 H HN 0.313 nan 8.280 nan 0.000 0.509 229 M N -0.433 119.238 119.600 0.118 0.000 2.476 229 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 229 M C -0.123 176.001 176.300 -0.293 0.000 1.079 229 M CA 0.879 56.089 55.300 -0.150 0.000 1.104 229 M CB 0.121 32.504 32.600 -0.363 0.000 1.409 229 M HN 0.048 nan 8.290 nan 0.000 0.467 230 Y N -1.268 119.051 120.300 0.032 0.000 2.429 230 Y HA 0.504 5.054 4.550 -0.001 0.000 0.342 230 Y C 0.157 176.068 175.900 0.019 0.000 1.004 230 Y CA -0.734 57.376 58.100 0.018 0.000 1.075 230 Y CB 1.700 40.164 38.460 0.007 0.000 1.214 230 Y HN -0.188 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.795 115.700 0.159 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.259 58.200 0.098 0.000 1.107 231 S CB 0.000 63.237 63.200 0.061 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517