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 1mcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 S N -0.893 114.819 115.700 0.019 0.000 2.607 2 S HA 0.828 5.298 4.470 -0.000 0.000 0.273 2 S C -1.377 173.244 174.600 0.035 0.000 1.148 2 S CA -0.067 58.148 58.200 0.026 0.000 0.833 2 S CB 2.080 65.294 63.200 0.024 0.000 1.130 2 S HN 0.673 nan 8.310 nan 0.000 0.470 3 A N 1.602 124.448 122.820 0.044 0.000 2.335 3 A HA 0.707 5.027 4.320 -0.000 0.000 0.304 3 A C -0.902 176.718 177.584 0.060 0.000 1.118 3 A CA -0.620 51.456 52.037 0.065 0.000 0.757 3 A CB 0.207 19.253 19.000 0.076 0.000 1.188 3 A HN 0.617 nan 8.150 nan 0.000 0.460 4 L N 1.841 123.096 121.223 0.055 0.000 2.653 4 L HA 0.017 4.357 4.340 -0.000 0.000 0.288 4 L C 1.152 178.050 176.870 0.046 0.000 1.243 4 L CA 1.207 56.069 54.840 0.036 0.000 0.906 4 L CB -0.100 41.961 42.059 0.003 0.000 1.154 4 L HN 0.712 nan 8.230 nan 0.000 0.498 5 T N 4.754 119.333 114.554 0.042 0.000 2.870 5 T HA 0.308 4.658 4.350 -0.000 0.000 0.300 5 T C -0.016 174.720 174.700 0.060 0.000 0.989 5 T CA -0.090 62.038 62.100 0.048 0.000 1.139 5 T CB 0.352 69.246 68.868 0.042 0.000 0.920 5 T HN 0.542 nan 8.240 nan 0.000 0.537 6 Q N 2.805 122.644 119.800 0.064 0.000 2.377 6 Q HA 0.444 4.784 4.340 -0.000 0.000 0.279 6 Q C -2.735 173.301 176.000 0.061 0.000 1.049 6 Q CA -2.028 53.826 55.803 0.084 0.000 0.825 6 Q CB 2.668 31.460 28.738 0.090 0.000 1.401 6 Q HN 0.343 nan 8.270 nan 0.000 0.404 7 P HA 0.308 nan 4.420 nan 0.000 0.298 7 P C -2.717 174.602 177.300 0.031 0.000 1.314 7 P CA -1.874 61.249 63.100 0.039 0.000 0.854 7 P CB 1.244 32.965 31.700 0.034 0.000 1.019 8 P HA 0.177 nan 4.420 nan 0.000 0.249 8 P C -0.467 176.845 177.300 0.020 0.000 1.737 8 P CA 0.465 63.576 63.100 0.019 0.000 1.128 8 P CB -0.143 31.568 31.700 0.018 0.000 1.942 9 S N 0.284 115.995 115.700 0.018 0.000 2.692 9 S HA 0.619 5.089 4.470 -0.000 0.000 0.266 9 S C -1.826 172.764 174.600 -0.016 0.000 1.012 9 S CA 0.117 58.322 58.200 0.009 0.000 0.903 9 S CB 0.627 63.831 63.200 0.007 0.000 1.164 9 S HN 0.427 nan 8.310 nan 0.000 0.472 10 A N 1.544 124.347 122.820 -0.028 0.000 1.164 10 A HA 0.424 4.744 4.320 -0.000 0.000 0.201 10 A C -0.882 176.674 177.584 -0.047 0.000 1.406 10 A CA -0.351 51.646 52.037 -0.067 0.000 1.320 10 A CB -0.796 18.123 19.000 -0.136 0.000 0.447 10 A HN 0.861 nan 8.150 nan 0.000 0.624 11 S N 1.419 117.101 115.700 -0.030 0.000 2.415 11 S HA 0.653 5.123 4.470 -0.000 0.000 0.313 11 S C 0.792 175.375 174.600 -0.029 0.000 1.067 11 S CA 0.091 58.283 58.200 -0.013 0.000 1.099 11 S CB 1.201 64.401 63.200 0.000 0.000 0.991 11 S HN 1.487 nan 8.310 nan 0.000 0.491 12 G N 1.590 110.369 108.800 -0.036 0.000 2.795 12 G HA2 0.718 4.678 3.960 -0.000 0.000 0.267 12 G HA3 0.718 4.678 3.960 -0.000 0.000 0.267 12 G C -0.951 173.932 174.900 -0.028 0.000 1.362 12 G CA -0.839 44.233 45.100 -0.047 0.000 1.048 12 G HN 0.575 nan 8.290 nan 0.000 0.547 13 S N -0.030 115.649 115.700 -0.035 0.000 2.649 13 S HA 0.298 4.768 4.470 -0.000 0.000 0.274 13 S C -0.525 174.055 174.600 -0.032 0.000 1.176 13 S CA -0.628 57.557 58.200 -0.025 0.000 0.988 13 S CB 1.485 64.675 63.200 -0.018 0.000 1.071 13 S HN 0.598 nan 8.310 nan 0.000 0.478 14 L N 2.909 124.114 121.223 -0.030 0.000 4.334 14 L HA -0.281 4.059 4.340 -0.000 0.000 0.541 14 L C 1.564 178.412 176.870 -0.036 0.000 0.922 14 L CA 2.382 57.202 54.840 -0.033 0.000 0.656 14 L CB -2.075 39.966 42.059 -0.030 0.000 0.770 14 L HN 1.322 nan 8.230 nan 0.000 1.020 15 G N 1.863 110.636 108.800 -0.044 0.000 2.729 15 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.216 15 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.216 15 G C 0.417 175.283 174.900 -0.056 0.000 1.252 15 G CA 0.434 45.506 45.100 -0.046 0.000 0.751 15 G HN 0.704 nan 8.290 nan 0.000 0.527 16 Q N 1.609 121.378 119.800 -0.052 0.000 2.616 16 Q HA 0.425 4.764 4.340 -0.000 0.000 0.269 16 Q C 0.331 176.283 176.000 -0.080 0.000 1.148 16 Q CA 0.987 56.756 55.803 -0.057 0.000 1.003 16 Q CB 0.189 28.899 28.738 -0.047 0.000 1.322 16 Q HN 0.511 nan 8.270 nan 0.000 0.518 17 S N 0.167 115.816 115.700 -0.084 0.000 2.722 17 S HA 0.762 5.232 4.470 -0.000 0.000 0.292 17 S C -1.029 173.500 174.600 -0.118 0.000 1.135 17 S CA -0.869 57.265 58.200 -0.111 0.000 1.003 17 S CB 2.031 65.170 63.200 -0.101 0.000 1.067 17 S HN 0.525 nan 8.310 nan 0.000 0.546 18 V N 0.549 120.370 119.914 -0.155 0.000 3.036 18 V HA 0.561 4.681 4.120 -0.000 0.000 0.288 18 V C -1.379 174.591 176.094 -0.206 0.000 1.407 18 V CA -0.253 61.949 62.300 -0.162 0.000 0.983 18 V CB 2.560 34.284 31.823 -0.166 0.000 1.128 18 V HN 0.949 nan 8.190 nan 0.000 0.439 19 T N 6.368 120.814 114.554 -0.179 0.000 2.921 19 T HA 0.626 4.976 4.350 -0.000 0.000 0.297 19 T C -0.993 173.600 174.700 -0.179 0.000 1.013 19 T CA -0.298 61.688 62.100 -0.190 0.000 0.990 19 T CB 1.191 69.981 68.868 -0.131 0.000 1.023 19 T HN 0.682 nan 8.240 nan 0.000 0.447 20 I N 1.140 121.565 120.570 -0.242 0.000 2.420 20 I HA 0.590 4.760 4.170 -0.000 0.000 0.282 20 I C -0.081 176.014 176.117 -0.037 0.000 1.019 20 I CA -0.717 60.475 61.300 -0.178 0.000 1.130 20 I CB 0.989 38.817 38.000 -0.286 0.000 1.262 20 I HN 0.356 nan 8.210 nan 0.000 0.454 21 S N 5.294 121.037 115.700 0.071 0.000 2.601 21 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 21 S C 0.061 174.825 174.600 0.273 0.000 1.305 21 S CA -0.482 57.818 58.200 0.167 0.000 1.022 21 S CB 1.306 64.562 63.200 0.093 0.000 0.940 21 S HN 0.913 nan 8.310 nan 0.000 0.525 22 c N 1.691 120.466 118.600 0.292 0.000 2.599 22 c HA 0.682 5.252 4.570 -0.000 0.000 0.354 22 c C -0.365 173.795 174.090 0.118 0.000 1.092 22 c CA -0.754 55.701 56.329 0.211 0.000 1.280 22 c CB 0.138 42.738 42.510 0.151 0.000 1.829 22 c HN 0.728 nan 8.230 nan 0.000 0.454 23 T N 4.322 118.925 114.554 0.081 0.000 2.767 23 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 23 T C 0.736 175.460 174.700 0.041 0.000 0.963 23 T CA 0.238 62.374 62.100 0.059 0.000 1.019 23 T CB 1.504 70.404 68.868 0.053 0.000 0.923 23 T HN 1.213 nan 8.240 nan 0.000 0.468 24 G N 1.172 109.995 108.800 0.038 0.000 2.990 24 G HA2 0.788 4.748 3.960 -0.000 0.000 0.208 24 G HA3 0.788 4.748 3.960 -0.000 0.000 0.208 24 G C -0.459 174.463 174.900 0.037 0.000 1.334 24 G CA -0.549 44.570 45.100 0.031 0.000 1.024 24 G HN 0.859 nan 8.290 nan 0.000 0.574 25 T N -3.169 111.411 114.554 0.044 0.000 2.864 25 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 25 T C 1.472 176.209 174.700 0.062 0.000 1.166 25 T CA 0.725 62.852 62.100 0.046 0.000 1.007 25 T CB 1.217 70.108 68.868 0.039 0.000 1.219 25 T HN 0.484 nan 8.240 nan 0.000 0.506 26 S N 1.771 117.501 115.700 0.050 0.000 2.393 26 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 26 S C 2.105 176.758 174.600 0.089 0.000 1.061 26 S CA 2.305 60.533 58.200 0.046 0.000 1.129 26 S CB -1.193 62.024 63.200 0.030 0.000 1.011 26 S HN 0.883 nan 8.310 nan 0.000 0.436 27 S N 2.045 117.813 115.700 0.112 0.000 2.488 27 S HA -0.110 4.360 4.470 -0.000 0.000 0.246 27 S C 1.023 175.842 174.600 0.365 0.000 0.992 27 S CA 1.349 59.662 58.200 0.187 0.000 0.963 27 S CB -0.500 62.759 63.200 0.098 0.000 0.754 27 S HN 0.831 nan 8.310 nan 0.000 0.519 28 D N -0.570 120.015 120.400 0.307 0.000 2.425 28 D HA -0.001 4.639 4.640 -0.000 0.000 0.104 28 D C -0.211 176.260 176.300 0.285 0.000 1.395 28 D CA -0.275 53.884 54.000 0.264 0.000 1.447 28 D CB -0.017 40.805 40.800 0.038 0.000 2.239 28 D HN 0.047 nan 8.370 nan 0.000 0.193 29 V N 1.481 121.475 119.914 0.133 0.000 2.165 29 V HA 0.464 4.584 4.120 -0.000 0.000 0.233 29 V C 1.047 177.191 176.094 0.083 0.000 1.424 29 V CA 1.266 63.623 62.300 0.095 0.000 1.454 29 V CB -0.691 31.164 31.823 0.053 0.000 1.497 29 V HN 0.791 nan 8.190 nan 0.000 0.494 30 G N 2.601 111.453 108.800 0.088 0.000 4.359 30 G HA2 0.124 4.084 3.960 -0.000 0.000 0.184 30 G HA3 0.124 4.084 3.960 -0.000 0.000 0.184 30 G C 0.891 175.779 174.900 -0.019 0.000 1.095 30 G CA 0.296 45.417 45.100 0.035 0.000 0.970 30 G HN 0.649 nan 8.290 nan 0.000 0.317 31 G N -0.158 108.612 108.800 -0.050 0.000 3.277 31 G HA2 0.523 4.483 3.960 -0.000 0.000 0.243 31 G HA3 0.523 4.483 3.960 -0.000 0.000 0.243 31 G C -0.209 174.329 174.900 -0.603 0.000 1.107 31 G CA 0.101 44.995 45.100 -0.343 0.000 0.771 31 G HN 0.392 nan 8.290 nan 0.000 0.544 32 Y N -2.024 118.252 120.300 -0.040 0.000 2.571 32 Y HA 0.444 4.994 4.550 -0.000 0.000 0.341 32 Y C -0.367 175.441 175.900 -0.154 0.000 1.076 32 Y CA -2.147 55.888 58.100 -0.108 0.000 1.029 32 Y CB 1.065 39.508 38.460 -0.028 0.000 1.308 32 Y HN -0.087 nan 8.280 nan 0.000 0.461 33 N N 0.574 119.161 118.700 -0.188 0.000 2.546 33 N HA 0.222 4.962 4.740 -0.000 0.000 0.286 33 N C -1.745 173.584 175.510 -0.301 0.000 1.259 33 N CA -0.050 52.860 53.050 -0.233 0.000 0.939 33 N CB -0.005 38.331 38.487 -0.252 0.000 1.243 33 N HN 0.456 nan 8.380 nan 0.000 0.511 34 Y N -0.329 120.022 120.300 0.085 0.000 2.748 34 Y HA 0.391 4.941 4.550 -0.000 0.000 0.359 34 Y C -0.465 175.470 175.900 0.058 0.000 1.030 34 Y CA -0.910 57.234 58.100 0.074 0.000 1.169 34 Y CB 0.568 39.064 38.460 0.060 0.000 1.127 34 Y HN -0.200 nan 8.280 nan 0.000 0.644 35 V N 2.124 122.148 119.914 0.183 0.000 2.378 35 V HA 0.537 4.657 4.120 -0.000 0.000 0.288 35 V C -0.258 175.844 176.094 0.013 0.000 1.016 35 V CA -0.400 61.917 62.300 0.030 0.000 0.840 35 V CB 1.715 33.546 31.823 0.014 0.000 0.994 35 V HN 0.548 nan 8.190 nan 0.000 0.431 36 S N 4.012 119.632 115.700 -0.133 0.000 2.532 36 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 36 S C -1.341 173.012 174.600 -0.411 0.000 1.083 36 S CA -0.589 57.481 58.200 -0.216 0.000 1.025 36 S CB 1.512 64.538 63.200 -0.290 0.000 1.056 36 S HN 0.662 nan 8.310 nan 0.000 0.494 37 W N 1.913 123.042 121.300 -0.286 0.000 2.538 37 W HA 0.548 5.208 4.660 -0.000 0.000 0.322 37 W C -1.320 175.066 176.519 -0.222 0.000 1.028 37 W CA -0.604 56.680 57.345 -0.101 0.000 1.228 37 W CB 0.966 30.461 29.460 0.058 0.000 1.356 37 W HN 0.596 nan 8.180 nan 0.000 0.452 38 Y N 1.593 122.161 120.300 0.448 0.000 2.420 38 Y HA 0.363 4.913 4.550 -0.000 0.000 0.334 38 Y C 0.468 176.484 175.900 0.193 0.000 1.094 38 Y CA -1.195 57.061 58.100 0.260 0.000 1.126 38 Y CB 1.548 40.125 38.460 0.196 0.000 1.217 38 Y HN 0.231 nan 8.280 nan 0.000 0.462 39 Q N 2.747 122.586 119.800 0.066 0.000 2.849 39 Q HA 0.131 4.471 4.340 -0.000 0.000 0.289 39 Q C -1.214 174.551 176.000 -0.391 0.000 1.012 39 Q CA -0.314 55.236 55.803 -0.421 0.000 0.899 39 Q CB 0.959 29.444 28.738 -0.422 0.000 1.235 39 Q HN 0.786 nan 8.270 nan 0.000 0.457 40 Q N 2.970 122.653 119.800 -0.194 0.000 2.406 40 Q HA 0.136 4.476 4.340 -0.000 0.000 0.242 40 Q C -0.762 175.171 176.000 -0.111 0.000 1.036 40 Q CA -0.382 55.374 55.803 -0.078 0.000 0.904 40 Q CB 0.464 29.251 28.738 0.081 0.000 1.244 40 Q HN 0.497 nan 8.270 nan 0.000 0.478 41 H N 1.999 121.058 119.070 -0.019 0.000 2.848 41 H HA 0.086 4.642 4.556 -0.000 0.000 0.317 41 H C 0.344 175.678 175.328 0.009 0.000 1.046 41 H CA 0.055 56.102 56.048 -0.002 0.000 1.470 41 H CB 0.642 30.396 29.762 -0.013 0.000 1.483 41 H HN 0.747 nan 8.280 nan 0.000 0.548 42 A N 3.007 125.908 122.820 0.135 0.000 2.279 42 A HA -0.059 4.261 4.320 -0.000 0.000 0.316 42 A C 1.716 179.334 177.584 0.055 0.000 0.864 42 A CA 1.130 53.217 52.037 0.083 0.000 1.333 42 A CB -1.274 17.763 19.000 0.061 0.000 0.677 42 A HN 1.197 nan 8.150 nan 0.000 0.316 43 G N 2.032 110.857 108.800 0.043 0.000 2.189 43 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 43 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 43 G C 0.564 175.468 174.900 0.008 0.000 0.975 43 G CA 1.245 46.355 45.100 0.017 0.000 0.644 43 G HN 0.951 nan 8.290 nan 0.000 0.537 44 K N 0.274 120.689 120.400 0.026 0.000 2.386 44 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 44 K C 0.900 177.499 176.600 -0.002 0.000 1.055 44 K CA -0.030 56.270 56.287 0.021 0.000 0.930 44 K CB 0.415 32.952 32.500 0.062 0.000 1.230 44 K HN 0.450 nan 8.250 nan 0.000 0.507 45 A N 1.974 124.794 122.820 0.000 0.000 2.316 45 A HA 0.403 4.723 4.320 -0.000 0.000 0.284 45 A C -2.228 175.354 177.584 -0.003 0.000 1.115 45 A CA -1.309 50.716 52.037 -0.019 0.000 0.812 45 A CB 0.077 19.068 19.000 -0.015 0.000 1.064 45 A HN 0.412 nan 8.150 nan 0.000 0.489 46 P HA 0.457 nan 4.420 nan 0.000 0.292 46 P C -1.194 176.167 177.300 0.102 0.000 1.283 46 P CA -0.479 62.638 63.100 0.028 0.000 0.835 46 P CB 1.392 33.058 31.700 -0.058 0.000 1.017 47 K N 1.432 121.898 120.400 0.109 0.000 2.259 47 K HA 0.354 4.674 4.320 -0.000 0.000 0.249 47 K C -0.645 175.994 176.600 0.066 0.000 0.942 47 K CA -1.142 55.190 56.287 0.076 0.000 0.816 47 K CB 2.143 34.652 32.500 0.014 0.000 1.155 47 K HN 0.155 nan 8.250 nan 0.000 0.428 48 V N 5.602 125.532 119.914 0.027 0.000 2.341 48 V HA -0.023 4.097 4.120 -0.000 0.000 0.248 48 V C 1.720 177.786 176.094 -0.047 0.000 1.107 48 V CA 0.077 62.353 62.300 -0.041 0.000 1.069 48 V CB -0.574 31.262 31.823 0.021 0.000 1.177 48 V HN 0.583 nan 8.190 nan 0.000 0.492 49 I N 4.165 124.686 120.570 -0.080 0.000 2.146 49 I HA 0.035 4.205 4.170 -0.000 0.000 0.231 49 I C 1.059 177.148 176.117 -0.046 0.000 1.063 49 I CA 1.257 62.476 61.300 -0.135 0.000 1.340 49 I CB -0.160 37.685 38.000 -0.259 0.000 1.100 49 I HN 0.287 nan 8.210 nan 0.000 0.403 50 I N 0.882 121.496 120.570 0.073 0.000 2.396 50 I HA -0.018 4.152 4.170 -0.000 0.000 0.292 50 I C 0.805 177.022 176.117 0.167 0.000 0.999 50 I CA -0.048 61.329 61.300 0.130 0.000 1.310 50 I CB 1.381 39.556 38.000 0.292 0.000 1.404 50 I HN 0.321 nan 8.210 nan 0.000 0.496 51 Y N 3.891 124.224 120.300 0.055 0.000 2.585 51 Y HA 0.387 4.937 4.550 -0.000 0.000 0.272 51 Y C 0.399 176.352 175.900 0.089 0.000 1.119 51 Y CA -0.424 57.691 58.100 0.025 0.000 1.255 51 Y CB 0.008 38.471 38.460 0.004 0.000 1.284 51 Y HN 0.506 nan 8.280 nan 0.000 0.499 52 E N 0.980 121.471 120.200 0.485 0.000 3.303 52 E HA 0.485 4.835 4.350 -0.000 0.000 0.215 52 E C 0.352 177.075 176.600 0.204 0.000 1.181 52 E CA -0.044 56.566 56.400 0.350 0.000 0.998 52 E CB 0.752 30.676 29.700 0.374 0.000 1.312 52 E HN 0.207 nan 8.360 nan 0.000 0.412 53 V N 2.346 122.381 119.914 0.201 0.000 0.532 53 V HA -0.409 3.711 4.120 -0.000 0.000 0.092 53 V C -0.215 175.997 176.094 0.196 0.000 2.164 53 V CA 2.547 64.964 62.300 0.196 0.000 3.538 53 V CB -0.553 31.347 31.823 0.128 0.000 0.829 53 V HN 0.713 nan 8.190 nan 0.000 0.866 54 N N 0.381 119.152 118.700 0.118 0.000 2.454 54 N HA 0.593 5.333 4.740 -0.000 0.000 0.291 54 N C -1.277 174.235 175.510 0.003 0.000 1.079 54 N CA -0.080 53.007 53.050 0.062 0.000 0.893 54 N CB 1.697 40.209 38.487 0.041 0.000 1.512 54 N HN 0.624 nan 8.380 nan 0.000 0.497 55 K N 1.527 121.884 120.400 -0.072 0.000 3.256 55 K HA 0.044 4.364 4.320 -0.000 0.000 0.639 55 K C -1.610 174.712 176.600 -0.462 0.000 1.162 55 K CA -0.367 55.781 56.287 -0.232 0.000 0.969 55 K CB 0.175 32.536 32.500 -0.232 0.000 1.776 55 K HN 0.598 nan 8.250 nan 0.000 0.379 56 R N 2.246 122.490 120.500 -0.427 0.000 2.832 56 R HA 0.573 4.913 4.340 -0.000 0.000 0.271 56 R C -2.608 173.460 176.300 -0.387 0.000 0.996 56 R CA -2.104 53.769 56.100 -0.378 0.000 0.977 56 R CB 0.521 30.723 30.300 -0.163 0.000 1.168 56 R HN 0.198 nan 8.270 nan 0.000 0.482 57 P HA 0.025 nan 4.420 nan 0.000 0.265 57 P C -0.718 176.568 177.300 -0.022 0.000 1.193 57 P CA 0.260 63.364 63.100 0.007 0.000 0.765 57 P CB 0.553 32.296 31.700 0.070 0.000 0.823 58 S N 2.632 118.341 115.700 0.016 0.000 3.455 58 S HA 0.393 4.863 4.470 -0.000 0.000 0.288 58 S C 0.936 175.543 174.600 0.012 0.000 1.231 58 S CA 0.488 58.693 58.200 0.010 0.000 1.031 58 S CB -1.191 62.024 63.200 0.024 0.000 1.570 58 S HN 0.786 nan 8.310 nan 0.000 0.519 59 G N 1.196 109.995 108.800 -0.001 0.000 2.556 59 G HA2 0.101 4.061 3.960 -0.000 0.000 0.231 59 G HA3 0.101 4.061 3.960 -0.000 0.000 0.231 59 G C -0.795 174.092 174.900 -0.021 0.000 1.687 59 G CA -0.670 44.429 45.100 -0.002 0.000 0.917 59 G HN 0.538 nan 8.290 nan 0.000 0.492 60 V N 0.374 120.269 119.914 -0.030 0.000 2.777 60 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 60 V C -2.127 173.963 176.094 -0.007 0.000 1.112 60 V CA -1.537 60.725 62.300 -0.063 0.000 0.917 60 V CB 2.522 34.268 31.823 -0.130 0.000 1.018 60 V HN 0.229 nan 8.190 nan 0.000 0.426 61 P HA -0.136 nan 4.420 nan 0.000 0.244 61 P C 0.414 177.828 177.300 0.190 0.000 1.080 61 P CA 0.707 63.913 63.100 0.176 0.000 0.794 61 P CB 0.103 32.032 31.700 0.381 0.000 0.689 62 D N 2.003 122.469 120.400 0.110 0.000 2.339 62 D HA -0.242 4.397 4.640 -0.000 0.000 0.189 62 D C 0.986 177.329 176.300 0.071 0.000 1.022 62 D CA 1.682 55.723 54.000 0.069 0.000 0.884 62 D CB -0.200 40.627 40.800 0.045 0.000 0.916 62 D HN 0.419 nan 8.370 nan 0.000 0.453 63 R N -0.704 119.849 120.500 0.087 0.000 2.494 63 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 63 R C -1.516 174.810 176.300 0.043 0.000 1.525 63 R CA -0.430 55.693 56.100 0.039 0.000 1.460 63 R CB -0.213 30.073 30.300 -0.023 0.000 1.134 63 R HN -0.030 nan 8.270 nan 0.000 0.592 64 F N 1.770 121.692 119.950 -0.046 0.000 2.686 64 F HA 0.331 4.858 4.527 -0.000 0.000 0.365 64 F C -0.259 175.490 175.800 -0.085 0.000 1.196 64 F CA -0.316 57.646 58.000 -0.063 0.000 1.198 64 F CB 1.495 40.476 39.000 -0.032 0.000 1.454 64 F HN 0.224 nan 8.300 nan 0.000 0.539 65 S N 0.796 116.514 115.700 0.030 0.000 2.652 65 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 65 S C 0.312 174.886 174.600 -0.043 0.000 1.243 65 S CA -0.603 57.592 58.200 -0.009 0.000 0.999 65 S CB 1.772 64.950 63.200 -0.036 0.000 0.973 65 S HN 0.671 nan 8.310 nan 0.000 0.544 66 G N -0.411 108.377 108.800 -0.020 0.000 2.682 66 G HA2 0.708 4.668 3.960 -0.000 0.000 0.290 66 G HA3 0.708 4.668 3.960 -0.000 0.000 0.290 66 G C -0.996 173.929 174.900 0.041 0.000 1.425 66 G CA -0.187 44.910 45.100 -0.004 0.000 0.807 66 G HN 1.197 nan 8.290 nan 0.000 0.482 67 S N -1.026 114.732 115.700 0.095 0.000 2.669 67 S HA 0.721 5.191 4.470 -0.000 0.000 0.266 67 S C -1.843 172.833 174.600 0.127 0.000 1.149 67 S CA -0.651 57.600 58.200 0.086 0.000 0.842 67 S CB 1.719 64.947 63.200 0.046 0.000 1.160 67 S HN 0.979 nan 8.310 nan 0.000 0.487 68 K N 0.336 120.789 120.400 0.088 0.000 2.535 68 K HA 0.625 4.945 4.320 -0.000 0.000 0.250 68 K C -1.611 175.022 176.600 0.055 0.000 0.948 68 K CA -0.405 55.932 56.287 0.084 0.000 0.796 68 K CB 2.110 34.651 32.500 0.069 0.000 1.216 68 K HN 0.535 nan 8.250 nan 0.000 0.432 69 S N 2.609 118.343 115.700 0.056 0.000 2.269 69 S HA 0.416 4.886 4.470 -0.000 0.000 0.194 69 S C 0.410 175.031 174.600 0.036 0.000 1.547 69 S CA 0.276 58.499 58.200 0.038 0.000 1.186 69 S CB 0.788 64.008 63.200 0.033 0.000 1.069 69 S HN 1.038 nan 8.310 nan 0.000 0.473 70 G N 3.928 112.745 108.800 0.028 0.000 3.274 70 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.313 70 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.313 70 G C 0.847 175.765 174.900 0.031 0.000 1.295 70 G CA 0.878 45.991 45.100 0.022 0.000 1.004 70 G HN 0.585 nan 8.290 nan 0.000 0.614 71 N N 0.167 118.887 118.700 0.033 0.000 2.415 71 N HA 0.170 4.910 4.740 -0.000 0.000 0.174 71 N C 0.578 176.118 175.510 0.050 0.000 1.048 71 N CA 0.761 53.834 53.050 0.040 0.000 0.895 71 N CB 0.425 38.932 38.487 0.033 0.000 1.036 71 N HN 0.466 nan 8.380 nan 0.000 0.449 72 T N 0.107 114.694 114.554 0.055 0.000 2.902 72 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 72 T C -0.973 173.785 174.700 0.097 0.000 1.009 72 T CA -0.619 61.526 62.100 0.075 0.000 1.051 72 T CB 1.461 70.370 68.868 0.068 0.000 0.999 72 T HN 0.110 nan 8.240 nan 0.000 0.474 73 A N 2.442 125.350 122.820 0.147 0.000 2.479 73 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 73 A C -0.635 177.134 177.584 0.309 0.000 1.121 73 A CA -0.590 51.571 52.037 0.206 0.000 0.743 73 A CB 1.915 21.043 19.000 0.213 0.000 1.323 73 A HN 0.766 nan 8.150 nan 0.000 0.415 74 S N -1.214 114.666 115.700 0.300 0.000 2.638 74 S HA 0.723 5.192 4.470 -0.000 0.000 0.274 74 S C -1.886 172.674 174.600 -0.067 0.000 1.157 74 S CA -0.372 57.923 58.200 0.158 0.000 0.826 74 S CB 1.624 64.846 63.200 0.036 0.000 1.139 74 S HN 1.179 nan 8.310 nan 0.000 0.474 75 L N 2.146 123.119 121.223 -0.417 0.000 2.415 75 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 75 L C -0.598 176.047 176.870 -0.375 0.000 0.984 75 L CA 0.095 54.576 54.840 -0.598 0.000 0.853 75 L CB 1.304 42.576 42.059 -1.311 0.000 1.215 75 L HN 0.641 nan 8.230 nan 0.000 0.419 76 T N 4.458 118.867 114.554 -0.242 0.000 3.455 76 T HA 0.231 4.581 4.350 -0.000 0.000 0.286 76 T C 0.158 174.703 174.700 -0.258 0.000 1.157 76 T CA -0.148 61.831 62.100 -0.203 0.000 1.090 76 T CB -0.287 68.505 68.868 -0.126 0.000 1.112 76 T HN 0.295 nan 8.240 nan 0.000 0.779 77 V N 4.348 124.045 119.914 -0.363 0.000 2.387 77 V HA 0.321 4.441 4.120 -0.000 0.000 0.260 77 V C 0.565 176.425 176.094 -0.391 0.000 1.054 77 V CA -0.398 61.569 62.300 -0.555 0.000 0.967 77 V CB 0.090 31.507 31.823 -0.676 0.000 1.036 77 V HN 0.905 nan 8.190 nan 0.000 0.481 78 S N 2.722 118.213 115.700 -0.349 0.000 2.383 78 S HA 0.693 5.163 4.470 -0.000 0.000 0.196 78 S C -0.013 174.479 174.600 -0.180 0.000 1.364 78 S CA -0.004 58.068 58.200 -0.215 0.000 1.212 78 S CB 1.112 64.220 63.200 -0.153 0.000 1.171 78 S HN 1.341 nan 8.310 nan 0.000 0.456 79 G N 1.788 110.481 108.800 -0.178 0.000 3.487 79 G HA2 0.163 4.123 3.960 -0.000 0.000 0.235 79 G HA3 0.163 4.123 3.960 -0.000 0.000 0.235 79 G C -0.837 173.987 174.900 -0.125 0.000 3.868 79 G CA -0.946 44.081 45.100 -0.122 0.000 0.522 79 G HN 0.611 nan 8.290 nan 0.000 0.295 80 L N 1.322 122.478 121.223 -0.113 0.000 2.623 80 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 80 L C 0.681 177.520 176.870 -0.051 0.000 1.150 80 L CA 0.483 55.266 54.840 -0.094 0.000 0.965 80 L CB 0.378 42.383 42.059 -0.089 0.000 1.303 80 L HN 0.476 nan 8.230 nan 0.000 0.467 81 Q N 1.940 121.721 119.800 -0.032 0.000 2.364 81 Q HA 0.709 5.049 4.340 -0.000 0.000 0.204 81 Q C 0.507 176.517 176.000 0.018 0.000 1.002 81 Q CA 0.267 56.071 55.803 0.001 0.000 1.012 81 Q CB 1.095 29.851 28.738 0.031 0.000 1.188 81 Q HN 0.538 nan 8.270 nan 0.000 0.522 82 A N -0.578 122.259 122.820 0.028 0.000 2.390 82 A HA 0.146 4.466 4.320 -0.000 0.000 0.225 82 A C 1.252 178.891 177.584 0.092 0.000 1.232 82 A CA 0.191 52.251 52.037 0.038 0.000 0.964 82 A CB -0.012 18.968 19.000 -0.032 0.000 1.064 82 A HN 0.678 nan 8.150 nan 0.000 0.525 83 E N 1.572 121.831 120.200 0.098 0.000 2.086 83 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 83 E C 1.069 177.825 176.600 0.261 0.000 1.012 83 E CA 1.806 58.279 56.400 0.123 0.000 0.812 83 E CB -0.306 29.471 29.700 0.128 0.000 0.743 83 E HN 0.842 nan 8.360 nan 0.000 0.453 84 D N 0.543 121.132 120.400 0.314 0.000 2.338 84 D HA -0.085 4.555 4.640 -0.000 0.000 0.239 84 D C -0.085 176.426 176.300 0.352 0.000 1.095 84 D CA 0.093 54.333 54.000 0.400 0.000 0.888 84 D CB -0.343 40.731 40.800 0.458 0.000 0.899 84 D HN 0.122 nan 8.370 nan 0.000 0.525 85 E N 0.076 120.454 120.200 0.297 0.000 2.415 85 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 85 E C -0.429 176.332 176.600 0.269 0.000 1.016 85 E CA -0.152 56.406 56.400 0.263 0.000 0.924 85 E CB 0.279 30.115 29.700 0.226 0.000 0.961 85 E HN 0.410 nan 8.360 nan 0.000 0.459 86 A N 4.520 127.484 122.820 0.241 0.000 2.799 86 A HA 0.341 4.661 4.320 -0.000 0.000 0.308 86 A C -1.769 175.909 177.584 0.156 0.000 1.108 86 A CA -0.909 51.191 52.037 0.106 0.000 0.600 86 A CB 1.092 19.931 19.000 -0.269 0.000 1.452 86 A HN 0.596 nan 8.150 nan 0.000 0.617 87 D N 0.487 120.927 120.400 0.066 0.000 2.408 87 D HA 0.580 5.220 4.640 -0.000 0.000 0.243 87 D C -1.702 174.678 176.300 0.134 0.000 1.075 87 D CA 0.318 54.392 54.000 0.123 0.000 0.832 87 D CB 1.196 42.059 40.800 0.105 0.000 1.162 87 D HN 0.339 nan 8.370 nan 0.000 0.515 88 Y N 0.976 121.312 120.300 0.060 0.000 2.409 88 Y HA 0.448 4.998 4.550 -0.000 0.000 0.339 88 Y C -0.392 175.647 175.900 0.231 0.000 1.033 88 Y CA -0.789 57.482 58.100 0.285 0.000 1.094 88 Y CB 1.179 39.814 38.460 0.293 0.000 1.210 88 Y HN 0.237 nan 8.280 nan 0.000 0.456 89 Y N 0.736 121.408 120.300 0.620 0.000 2.512 89 Y HA 0.592 5.142 4.550 -0.000 0.000 0.348 89 Y C 0.076 176.135 175.900 0.264 0.000 0.990 89 Y CA -1.817 56.549 58.100 0.443 0.000 1.033 89 Y CB 1.310 39.988 38.460 0.364 0.000 1.259 89 Y HN 0.797 nan 8.280 nan 0.000 0.461 90 c N -0.456 118.090 118.600 -0.091 0.000 2.407 90 c HA 0.952 5.521 4.570 -0.000 0.000 0.366 90 c C 0.038 173.964 174.090 -0.274 0.000 1.213 90 c CA -0.901 54.998 56.329 -0.715 0.000 2.011 90 c CB 1.361 43.086 42.510 -1.308 0.000 2.306 90 c HN 0.821 nan 8.230 nan 0.000 0.527 91 S N 0.171 115.649 115.700 -0.371 0.000 2.570 91 S HA 0.718 5.188 4.470 -0.000 0.000 0.286 91 S C -0.903 173.579 174.600 -0.197 0.000 1.143 91 S CA -0.210 57.752 58.200 -0.397 0.000 0.921 91 S CB 1.349 64.099 63.200 -0.750 0.000 1.108 91 S HN 1.576 nan 8.310 nan 0.000 0.456 92 S N 3.248 118.873 115.700 -0.124 0.000 2.536 92 S HA 0.655 5.125 4.470 -0.000 0.000 0.287 92 S C -0.894 173.662 174.600 -0.073 0.000 1.101 92 S CA -0.745 57.441 58.200 -0.023 0.000 0.950 92 S CB 0.981 64.166 63.200 -0.025 0.000 1.056 92 S HN 0.696 nan 8.310 nan 0.000 0.481 93 Y N 2.167 122.316 120.300 -0.251 0.000 2.652 93 Y HA 0.235 4.785 4.550 -0.000 0.000 0.344 93 Y C 1.028 176.494 175.900 -0.724 0.000 1.254 93 Y CA 1.127 58.821 58.100 -0.677 0.000 1.480 93 Y CB 0.524 38.623 38.460 -0.603 0.000 1.345 93 Y HN 1.012 nan 8.280 nan 0.000 0.617 94 E N 1.443 121.100 120.200 -0.906 0.000 3.421 94 E HA 0.348 4.698 4.350 -0.000 0.000 0.218 94 E C 0.709 176.945 176.600 -0.606 0.000 1.197 94 E CA -0.160 55.842 56.400 -0.664 0.000 0.900 94 E CB -0.445 29.085 29.700 -0.284 0.000 3.249 94 E HN 0.615 nan 8.360 nan 0.000 0.567 95 G N 0.911 109.472 108.800 -0.398 0.000 2.441 95 G HA2 0.222 4.182 3.960 -0.000 0.000 0.258 95 G HA3 0.222 4.182 3.960 -0.000 0.000 0.258 95 G C -0.187 174.491 174.900 -0.370 0.000 1.487 95 G CA -0.155 44.804 45.100 -0.234 0.000 1.058 95 G HN 0.215 nan 8.290 nan 0.000 0.552 96 S N 1.100 116.679 115.700 -0.202 0.000 2.465 96 S HA 0.238 4.708 4.470 -0.000 0.000 0.307 96 S C -0.246 174.198 174.600 -0.259 0.000 1.187 96 S CA 0.445 58.553 58.200 -0.153 0.000 1.141 96 S CB 0.116 63.285 63.200 -0.052 0.000 1.108 96 S HN 0.539 nan 8.310 nan 0.000 0.525 97 D N 1.079 121.231 120.400 -0.414 0.000 2.955 97 D HA -0.164 4.475 4.640 -0.000 0.000 0.226 97 D C -0.421 175.630 176.300 -0.415 0.000 1.178 97 D CA 0.975 54.757 54.000 -0.363 0.000 0.808 97 D CB -1.680 39.117 40.800 -0.005 0.000 1.099 97 D HN 0.508 nan 8.370 nan 0.000 0.421 98 N N -0.109 118.190 118.700 -0.669 0.000 2.443 98 N HA 0.535 5.275 4.740 -0.000 0.000 0.295 98 N C -0.387 174.742 175.510 -0.635 0.000 1.076 98 N CA -0.155 52.662 53.050 -0.388 0.000 0.919 98 N CB 0.753 39.093 38.487 -0.247 0.000 1.176 98 N HN -0.084 nan 8.380 nan 0.000 0.487 99 F N 0.290 120.140 119.950 -0.168 0.000 2.529 99 F HA 0.454 4.981 4.527 -0.000 0.000 0.320 99 F C 0.084 175.884 175.800 0.001 0.000 1.118 99 F CA -0.872 57.059 58.000 -0.115 0.000 0.915 99 F CB 1.566 40.539 39.000 -0.046 0.000 1.161 99 F HN -0.022 nan 8.300 nan 0.000 0.445 100 V N 3.719 123.677 119.914 0.075 0.000 2.604 100 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 100 V C -0.466 175.624 176.094 -0.007 0.000 1.043 100 V CA -0.942 61.441 62.300 0.138 0.000 0.888 100 V CB 1.736 33.601 31.823 0.070 0.000 0.995 100 V HN 0.470 nan 8.190 nan 0.000 0.429 101 F N 1.435 121.414 119.950 0.048 0.000 2.380 101 F HA 0.753 5.280 4.527 -0.000 0.000 0.319 101 F C 1.187 177.028 175.800 0.069 0.000 1.113 101 F CA -0.103 57.934 58.000 0.060 0.000 1.056 101 F CB 0.791 39.797 39.000 0.010 0.000 1.289 101 F HN 0.606 nan 8.300 nan 0.000 0.515 102 G N -0.272 108.693 108.800 0.276 0.000 2.543 102 G HA2 0.327 4.287 3.960 -0.000 0.000 0.290 102 G HA3 0.327 4.287 3.960 -0.000 0.000 0.290 102 G C 0.631 175.648 174.900 0.195 0.000 1.310 102 G CA -0.294 44.904 45.100 0.164 0.000 1.025 102 G HN 0.579 nan 8.290 nan 0.000 0.502 103 T N -0.476 114.142 114.554 0.105 0.000 2.668 103 T HA 0.325 4.675 4.350 -0.000 0.000 0.262 103 T C 1.018 175.720 174.700 0.003 0.000 1.045 103 T CA 2.009 64.153 62.100 0.073 0.000 1.152 103 T CB -0.585 68.310 68.868 0.045 0.000 0.864 103 T HN 1.815 nan 8.240 nan 0.000 0.419 104 G N 0.018 108.756 108.800 -0.104 0.000 2.653 104 G HA2 0.220 4.180 3.960 -0.000 0.000 0.656 104 G HA3 0.220 4.180 3.960 -0.000 0.000 0.656 104 G C -0.545 174.278 174.900 -0.130 0.000 1.419 104 G CA -0.338 44.525 45.100 -0.396 0.000 0.862 104 G HN 0.339 nan 8.290 nan 0.000 0.639 105 T N 0.018 114.535 114.554 -0.061 0.000 2.895 105 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 105 T C -0.075 174.663 174.700 0.064 0.000 1.014 105 T CA -0.553 61.571 62.100 0.041 0.000 1.037 105 T CB 1.262 70.186 68.868 0.095 0.000 1.006 105 T HN 0.627 nan 8.240 nan 0.000 0.468 106 K N 3.918 124.357 120.400 0.066 0.000 2.473 106 K HA 0.549 4.869 4.320 -0.000 0.000 0.246 106 K C -0.920 175.746 176.600 0.110 0.000 1.011 106 K CA -0.582 55.769 56.287 0.106 0.000 0.984 106 K CB 0.759 33.300 32.500 0.070 0.000 1.250 106 K HN 0.443 nan 8.250 nan 0.000 0.454 107 V N 3.176 123.200 119.914 0.182 0.000 2.614 107 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 107 V C -0.080 176.092 176.094 0.129 0.000 1.049 107 V CA -0.043 62.311 62.300 0.090 0.000 1.038 107 V CB 1.366 33.173 31.823 -0.027 0.000 0.980 107 V HN 0.824 nan 8.190 nan 0.000 0.481 108 T N 2.844 117.443 114.554 0.074 0.000 2.928 108 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 108 T C -0.757 173.979 174.700 0.061 0.000 1.000 108 T CA -0.600 61.553 62.100 0.088 0.000 0.989 108 T CB 1.572 70.489 68.868 0.081 0.000 1.005 108 T HN 0.276 nan 8.240 nan 0.000 0.442 109 V N 4.453 124.415 119.914 0.079 0.000 2.347 109 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 109 V C -0.540 175.582 176.094 0.047 0.000 1.021 109 V CA -0.871 61.456 62.300 0.045 0.000 0.847 109 V CB 0.879 32.728 31.823 0.044 0.000 0.990 109 V HN 0.659 nan 8.190 nan 0.000 0.444 110 L N 2.867 124.106 121.223 0.027 0.000 2.358 110 L HA 0.803 5.143 4.340 -0.000 0.000 0.268 110 L C 1.178 178.059 176.870 0.018 0.000 1.032 110 L CA 0.212 55.074 54.840 0.036 0.000 0.805 110 L CB 0.662 42.739 42.059 0.030 0.000 1.253 110 L HN 0.909 nan 8.230 nan 0.000 0.452 111 G N 0.902 109.720 108.800 0.030 0.000 2.272 111 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 111 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 111 G C 0.190 175.087 174.900 -0.004 0.000 1.067 111 G CA -0.121 44.990 45.100 0.017 0.000 0.902 111 G HN 0.586 nan 8.290 nan 0.000 0.500 112 Q N -0.143 119.651 119.800 -0.010 0.000 2.299 112 Q HA 0.467 4.807 4.340 -0.000 0.000 0.246 112 Q C -1.941 174.034 176.000 -0.042 0.000 0.935 112 Q CA -1.437 54.301 55.803 -0.108 0.000 0.887 112 Q CB 0.842 29.383 28.738 -0.328 0.000 1.223 112 Q HN 0.300 nan 8.270 nan 0.000 0.439 113 P HA 0.041 nan 4.420 nan 0.000 0.278 113 P C -1.046 176.300 177.300 0.076 0.000 1.238 113 P CA -0.538 62.570 63.100 0.013 0.000 0.794 113 P CB 0.543 32.243 31.700 0.001 0.000 0.955 114 K N 2.275 122.747 120.400 0.120 0.000 2.382 114 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 114 K C -0.699 176.022 176.600 0.202 0.000 1.062 114 K CA -0.050 56.350 56.287 0.188 0.000 1.000 114 K CB -0.237 32.346 32.500 0.139 0.000 0.954 114 K HN 0.551 nan 8.250 nan 0.000 0.470 115 A N 4.627 127.622 122.820 0.291 0.000 2.305 115 A HA 0.361 4.681 4.320 -0.000 0.000 0.322 115 A C -0.717 177.038 177.584 0.286 0.000 1.187 115 A CA -0.805 51.385 52.037 0.254 0.000 0.825 115 A CB 0.603 19.758 19.000 0.258 0.000 1.164 115 A HN 0.889 nan 8.150 nan 0.000 0.498 116 N N 1.486 120.283 118.700 0.162 0.000 2.296 116 N HA 0.633 5.373 4.740 -0.000 0.000 0.294 116 N C -2.981 172.488 175.510 -0.068 0.000 1.033 116 N CA -1.502 51.592 53.050 0.073 0.000 0.839 116 N CB 2.138 40.709 38.487 0.140 0.000 1.395 116 N HN 0.357 nan 8.380 nan 0.000 0.479 117 P HA 0.111 nan 4.420 nan 0.000 0.271 117 P C -0.908 176.266 177.300 -0.211 0.000 1.216 117 P CA -0.127 62.720 63.100 -0.422 0.000 0.776 117 P CB 0.680 31.876 31.700 -0.840 0.000 0.881 118 T N 2.731 117.202 114.554 -0.137 0.000 2.727 118 T HA 0.251 4.601 4.350 -0.000 0.000 0.298 118 T C 0.032 174.684 174.700 -0.081 0.000 0.942 118 T CA -0.279 61.781 62.100 -0.066 0.000 0.997 118 T CB -0.065 68.802 68.868 -0.002 0.000 0.917 118 T HN 0.038 nan 8.240 nan 0.000 0.487 119 V N 5.554 125.417 119.914 -0.085 0.000 2.406 119 V HA 0.488 4.608 4.120 -0.000 0.000 0.272 119 V C 0.665 176.749 176.094 -0.017 0.000 1.043 119 V CA -0.777 61.479 62.300 -0.073 0.000 0.915 119 V CB 0.830 32.590 31.823 -0.105 0.000 0.988 119 V HN 1.002 nan 8.190 nan 0.000 0.466 120 T N 3.456 118.044 114.554 0.057 0.000 2.840 120 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 120 T C -0.949 173.863 174.700 0.185 0.000 0.991 120 T CA -0.653 61.489 62.100 0.070 0.000 0.964 120 T CB 1.595 70.516 68.868 0.090 0.000 0.954 120 T HN 0.348 nan 8.240 nan 0.000 0.438 121 L N 3.440 124.672 121.223 0.015 0.000 2.322 121 L HA 0.841 5.181 4.340 -0.000 0.000 0.279 121 L C -1.693 175.174 176.870 -0.005 0.000 1.036 121 L CA -1.330 53.596 54.840 0.144 0.000 0.807 121 L CB 0.544 42.648 42.059 0.074 0.000 1.226 121 L HN 0.713 nan 8.230 nan 0.000 0.433 122 F N 4.434 124.441 119.950 0.094 0.000 2.546 122 F HA 0.763 5.290 4.527 -0.000 0.000 0.320 122 F C -2.196 173.626 175.800 0.037 0.000 1.076 122 F CA -1.824 56.211 58.000 0.058 0.000 0.928 122 F CB 1.804 40.824 39.000 0.032 0.000 1.189 122 F HN 0.395 nan 8.300 nan 0.000 0.465 123 P HA 0.378 nan 4.420 nan 0.000 0.295 123 P C -2.779 174.452 177.300 -0.114 0.000 1.319 123 P CA -2.161 60.913 63.100 -0.043 0.000 0.940 123 P CB 0.972 32.740 31.700 0.114 0.000 1.192 124 P HA -0.027 nan 4.420 nan 0.000 0.261 124 P C -0.165 177.063 177.300 -0.121 0.000 1.173 124 P CA 0.601 63.530 63.100 -0.285 0.000 0.760 124 P CB 0.123 31.523 31.700 -0.501 0.000 0.783 125 S N 1.092 116.762 115.700 -0.051 0.000 2.669 125 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 125 S C 1.592 176.190 174.600 -0.002 0.000 1.225 125 S CA -0.353 57.848 58.200 0.002 0.000 0.991 125 S CB 1.073 64.284 63.200 0.018 0.000 0.987 125 S HN 0.501 nan 8.310 nan 0.000 0.552 126 S N 1.030 116.744 115.700 0.024 0.000 2.377 126 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 126 S C 1.657 176.264 174.600 0.010 0.000 1.042 126 S CA 2.255 60.472 58.200 0.028 0.000 1.086 126 S CB -1.073 62.147 63.200 0.033 0.000 0.995 126 S HN 0.813 nan 8.310 nan 0.000 0.428 127 E N 1.092 121.294 120.200 0.003 0.000 2.108 127 E HA -0.210 4.140 4.350 -0.000 0.000 0.203 127 E C 2.186 178.776 176.600 -0.016 0.000 1.022 127 E CA 1.709 58.105 56.400 -0.005 0.000 0.823 127 E CB -0.331 29.364 29.700 -0.008 0.000 0.744 127 E HN 0.590 nan 8.360 nan 0.000 0.456 128 E N 0.133 120.315 120.200 -0.029 0.000 2.077 128 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 128 E C 2.092 178.669 176.600 -0.039 0.000 0.989 128 E CA 0.879 57.251 56.400 -0.048 0.000 0.800 128 E CB -0.075 29.579 29.700 -0.077 0.000 0.746 128 E HN 0.291 nan 8.360 nan 0.000 0.452 129 L N 0.829 122.036 121.223 -0.026 0.000 2.156 129 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 129 L C 2.639 179.518 176.870 0.015 0.000 1.095 129 L CA 0.580 55.420 54.840 0.001 0.000 0.770 129 L CB -0.229 41.849 42.059 0.032 0.000 0.914 129 L HN 0.102 nan 8.230 nan 0.000 0.439 130 Q N 0.001 119.808 119.800 0.011 0.000 2.061 130 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 130 Q C 2.339 178.343 176.000 0.007 0.000 0.984 130 Q CA 1.821 57.632 55.803 0.013 0.000 0.846 130 Q CB -0.477 28.267 28.738 0.009 0.000 0.902 130 Q HN 0.531 nan 8.270 nan 0.000 0.421 131 A N 0.887 123.706 122.820 -0.002 0.000 2.121 131 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 131 A C 0.838 178.421 177.584 -0.002 0.000 1.154 131 A CA 1.075 53.109 52.037 -0.005 0.000 0.679 131 A CB -0.494 18.498 19.000 -0.014 0.000 0.795 131 A HN 0.603 nan 8.150 nan 0.000 0.458 132 N N -2.034 116.667 118.700 0.002 0.000 2.921 132 N HA -0.149 4.590 4.740 -0.000 0.000 0.248 132 N C -0.263 175.248 175.510 0.001 0.000 1.118 132 N CA 1.192 54.248 53.050 0.011 0.000 0.740 132 N CB -1.497 37.000 38.487 0.018 0.000 1.091 132 N HN 0.822 nan 8.380 nan 0.000 0.553 133 K N -0.798 119.590 120.400 -0.020 0.000 2.238 133 K HA 0.862 5.182 4.320 -0.000 0.000 0.239 133 K C -0.841 175.713 176.600 -0.077 0.000 0.987 133 K CA -0.551 55.712 56.287 -0.040 0.000 0.857 133 K CB 2.210 34.681 32.500 -0.049 0.000 1.154 133 K HN 0.140 nan 8.250 nan 0.000 0.439 134 A N 1.444 124.192 122.820 -0.119 0.000 2.768 134 A HA 0.311 4.631 4.320 -0.000 0.000 0.299 134 A C -0.559 176.858 177.584 -0.278 0.000 1.171 134 A CA -0.759 51.127 52.037 -0.251 0.000 0.759 134 A CB 0.411 19.202 19.000 -0.349 0.000 1.267 134 A HN 0.766 nan 8.150 nan 0.000 0.421 135 T N 0.634 115.044 114.554 -0.240 0.000 2.922 135 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 135 T C 0.026 174.573 174.700 -0.255 0.000 1.005 135 T CA -0.595 61.375 62.100 -0.216 0.000 1.061 135 T CB 0.839 69.620 68.868 -0.145 0.000 1.007 135 T HN 0.565 nan 8.240 nan 0.000 0.502 136 L N 0.886 121.966 121.223 -0.238 0.000 2.341 136 L HA 0.888 5.228 4.340 -0.000 0.000 0.267 136 L C -0.876 176.041 176.870 0.079 0.000 1.009 136 L CA -1.510 53.265 54.840 -0.109 0.000 0.819 136 L CB 1.960 43.949 42.059 -0.117 0.000 1.323 136 L HN 0.414 nan 8.230 nan 0.000 0.425 137 V N 0.793 120.870 119.914 0.271 0.000 2.638 137 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 137 V C -1.068 175.285 176.094 0.431 0.000 1.052 137 V CA -0.450 62.017 62.300 0.278 0.000 0.885 137 V CB 2.327 34.102 31.823 -0.081 0.000 0.999 137 V HN 0.928 nan 8.190 nan 0.000 0.424 138 c N 6.810 125.640 118.600 0.383 0.000 2.335 138 c HA 0.580 5.150 4.570 -0.000 0.000 0.318 138 c C -0.205 173.952 174.090 0.112 0.000 1.150 138 c CA -0.767 55.665 56.329 0.171 0.000 1.466 138 c CB -0.179 42.214 42.510 -0.195 0.000 2.024 138 c HN 0.835 nan 8.230 nan 0.000 0.429 139 L N 7.253 128.557 121.223 0.135 0.000 2.325 139 L HA 0.573 4.912 4.340 -0.000 0.000 0.284 139 L C -0.653 176.249 176.870 0.053 0.000 1.089 139 L CA 0.409 55.296 54.840 0.078 0.000 0.836 139 L CB 0.266 42.376 42.059 0.085 0.000 1.184 139 L HN 0.568 nan 8.230 nan 0.000 0.444 140 I N 5.236 125.812 120.570 0.011 0.000 2.339 140 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 140 I C 0.132 176.243 176.117 -0.011 0.000 0.994 140 I CA 0.288 61.521 61.300 -0.112 0.000 1.191 140 I CB 1.348 39.216 38.000 -0.219 0.000 1.343 140 I HN 0.685 nan 8.210 nan 0.000 0.458 141 S N 2.311 117.993 115.700 -0.031 0.000 2.720 141 S HA 0.597 5.067 4.470 -0.000 0.000 0.287 141 S C -0.882 173.919 174.600 0.335 0.000 1.168 141 S CA -0.995 57.347 58.200 0.237 0.000 0.832 141 S CB 1.428 64.725 63.200 0.161 0.000 1.166 141 S HN 0.537 nan 8.310 nan 0.000 0.493 142 D N 0.821 121.457 120.400 0.393 0.000 2.803 142 D HA -0.089 4.551 4.640 -0.000 0.000 0.233 142 D C -0.609 175.925 176.300 0.390 0.000 1.182 142 D CA 1.589 55.767 54.000 0.297 0.000 0.726 142 D CB -1.528 39.367 40.800 0.159 0.000 0.987 142 D HN 0.590 nan 8.370 nan 0.000 0.412 143 F N -1.408 118.603 119.950 0.102 0.000 2.664 143 F HA 0.787 5.314 4.527 -0.000 0.000 0.317 143 F C -1.375 174.589 175.800 0.273 0.000 1.108 143 F CA -1.661 56.376 58.000 0.061 0.000 0.957 143 F CB 1.278 40.128 39.000 -0.249 0.000 1.365 143 F HN -0.117 nan 8.300 nan 0.000 0.475 144 Y N 2.023 122.439 120.300 0.192 0.000 2.442 144 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 144 Y C -2.715 173.341 175.900 0.260 0.000 1.100 144 Y CA -1.715 56.461 58.100 0.127 0.000 1.034 144 Y CB 2.666 41.197 38.460 0.118 0.000 1.285 144 Y HN 0.502 nan 8.280 nan 0.000 0.440 145 P HA 0.302 nan 4.420 nan 0.000 0.341 145 P C -0.304 176.568 177.300 -0.714 0.000 1.332 145 P CA -0.152 62.587 63.100 -0.601 0.000 0.769 145 P CB 1.065 32.502 31.700 -0.438 0.000 1.726 146 G N -1.348 106.805 108.800 -1.078 0.000 4.928 146 G HA2 0.551 4.511 3.960 -0.000 0.000 0.321 146 G HA3 0.551 4.511 3.960 -0.000 0.000 0.321 146 G C -0.672 173.950 174.900 -0.462 0.000 1.455 146 G CA -0.178 44.125 45.100 -1.328 0.000 1.081 146 G HN 0.616 nan 8.290 nan 0.000 0.569 147 A N 0.393 123.126 122.820 -0.145 0.000 2.353 147 A HA 0.816 5.136 4.320 -0.000 0.000 0.299 147 A C -1.302 176.363 177.584 0.136 0.000 1.089 147 A CA -0.796 51.228 52.037 -0.022 0.000 0.736 147 A CB 2.231 21.191 19.000 -0.068 0.000 1.195 147 A HN 1.111 nan 8.150 nan 0.000 0.447 148 V N 2.299 122.304 119.914 0.153 0.000 3.012 148 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 148 V C -0.707 175.431 176.094 0.074 0.000 1.166 148 V CA -0.202 62.197 62.300 0.165 0.000 0.974 148 V CB 2.704 34.662 31.823 0.224 0.000 1.040 148 V HN 1.059 nan 8.190 nan 0.000 0.428 149 T N 4.080 118.655 114.554 0.036 0.000 2.885 149 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 149 T C -0.845 173.842 174.700 -0.022 0.000 1.019 149 T CA -0.608 61.501 62.100 0.014 0.000 1.010 149 T CB 1.771 70.645 68.868 0.011 0.000 1.022 149 T HN 0.581 nan 8.240 nan 0.000 0.466 150 V N 1.966 121.865 119.914 -0.025 0.000 2.376 150 V HA 0.688 4.808 4.120 -0.000 0.000 0.287 150 V C -0.191 175.851 176.094 -0.087 0.000 1.015 150 V CA -0.809 61.431 62.300 -0.101 0.000 0.834 150 V CB 1.046 32.815 31.823 -0.089 0.000 1.001 150 V HN 1.161 nan 8.190 nan 0.000 0.428 151 A N 5.203 127.944 122.820 -0.132 0.000 2.285 151 A HA 0.693 5.012 4.320 -0.000 0.000 0.310 151 A C -0.960 176.582 177.584 -0.070 0.000 1.266 151 A CA -0.513 51.504 52.037 -0.032 0.000 0.832 151 A CB 0.399 19.401 19.000 0.004 0.000 1.163 151 A HN 0.776 nan 8.150 nan 0.000 0.499 152 W N 2.414 123.739 121.300 0.042 0.000 2.170 152 W HA 0.400 5.060 4.660 -0.000 0.000 0.336 152 W C 0.541 177.116 176.519 0.093 0.000 1.283 152 W CA 0.240 57.629 57.345 0.074 0.000 1.224 152 W CB 0.919 30.416 29.460 0.062 0.000 1.132 152 W HN 0.374 nan 8.180 nan 0.000 0.571 153 K N 1.993 122.636 120.400 0.405 0.000 2.324 153 K HA 0.465 4.785 4.320 -0.000 0.000 0.253 153 K C 0.510 177.304 176.600 0.324 0.000 0.932 153 K CA -0.457 55.989 56.287 0.263 0.000 0.799 153 K CB 1.878 34.467 32.500 0.147 0.000 1.154 153 K HN 0.543 nan 8.250 nan 0.000 0.425 154 A N 2.555 125.465 122.820 0.151 0.000 1.855 154 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 154 A C -0.289 177.126 177.584 -0.282 0.000 1.191 154 A CA 1.900 53.891 52.037 -0.078 0.000 0.613 154 A CB -0.404 18.483 19.000 -0.189 0.000 0.829 154 A HN 0.862 nan 8.150 nan 0.000 0.442 155 D N -5.767 114.561 120.400 -0.120 0.000 2.266 155 D HA 0.414 5.054 4.640 -0.000 0.000 0.174 155 D C 0.362 176.640 176.300 -0.037 0.000 1.096 155 D CA 0.124 54.081 54.000 -0.072 0.000 0.853 155 D CB -0.189 40.555 40.800 -0.094 0.000 3.128 155 D HN 1.041 nan 8.370 nan 0.000 0.484 156 G N 2.510 111.306 108.800 -0.006 0.000 2.692 156 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.339 156 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.339 156 G C 0.448 175.351 174.900 0.005 0.000 1.226 156 G CA 0.425 45.525 45.100 0.000 0.000 0.979 156 G HN 1.462 nan 8.290 nan 0.000 0.549 157 S N 3.560 119.256 115.700 -0.006 0.000 3.897 157 S HA 0.244 4.714 4.470 -0.000 0.000 0.466 157 S C -2.057 172.548 174.600 0.009 0.000 1.095 157 S CA 0.711 58.909 58.200 -0.004 0.000 1.179 157 S CB 0.203 63.391 63.200 -0.020 0.000 0.777 157 S HN 0.686 nan 8.310 nan 0.000 0.521 158 P HA 0.161 nan 4.420 nan 0.000 0.276 158 P C 0.467 177.820 177.300 0.088 0.000 1.230 158 P CA -0.411 62.737 63.100 0.079 0.000 0.776 158 P CB 0.881 32.627 31.700 0.075 0.000 0.888 159 V N 3.362 123.367 119.914 0.151 0.000 3.563 159 V HA 0.033 4.153 4.120 -0.000 0.000 0.299 159 V C 0.696 176.850 176.094 0.099 0.000 1.290 159 V CA 0.179 62.564 62.300 0.141 0.000 1.201 159 V CB -1.125 30.866 31.823 0.280 0.000 1.045 159 V HN 0.349 nan 8.190 nan 0.000 0.425 160 K N 2.760 123.230 120.400 0.117 0.000 2.034 160 K HA 0.441 4.761 4.320 -0.000 0.000 0.225 160 K C -0.083 176.533 176.600 0.027 0.000 1.190 160 K CA 0.590 56.934 56.287 0.095 0.000 1.152 160 K CB -0.013 32.560 32.500 0.122 0.000 1.300 160 K HN 0.512 nan 8.250 nan 0.000 0.268 161 A N -0.636 122.172 122.820 -0.020 0.000 2.583 161 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 161 A C 0.567 178.088 177.584 -0.105 0.000 1.055 161 A CA -0.069 51.940 52.037 -0.047 0.000 0.714 161 A CB 1.057 20.043 19.000 -0.024 0.000 1.277 161 A HN 0.488 nan 8.150 nan 0.000 0.406 162 G N -0.195 108.531 108.800 -0.122 0.000 2.184 162 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.264 162 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.264 162 G C 0.469 175.196 174.900 -0.288 0.000 0.975 162 G CA 0.414 45.411 45.100 -0.172 0.000 0.642 162 G HN 1.730 nan 8.290 nan 0.000 0.536 163 V N 0.572 120.314 119.914 -0.286 0.000 2.775 163 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 163 V C 0.371 176.247 176.094 -0.363 0.000 1.062 163 V CA 0.087 62.172 62.300 -0.359 0.000 1.063 163 V CB 1.677 33.396 31.823 -0.173 0.000 0.994 163 V HN 0.261 nan 8.190 nan 0.000 0.483 164 E N 1.872 121.765 120.200 -0.511 0.000 3.284 164 E HA 0.206 4.556 4.350 -0.000 0.000 0.277 164 E C -0.452 175.960 176.600 -0.313 0.000 1.218 164 E CA -0.262 55.790 56.400 -0.580 0.000 0.925 164 E CB 1.323 30.328 29.700 -1.158 0.000 1.409 164 E HN 0.754 nan 8.360 nan 0.000 0.388 165 T N 0.718 115.244 114.554 -0.046 0.000 2.900 165 T HA 0.306 4.655 4.350 -0.000 0.000 0.307 165 T C 0.351 175.097 174.700 0.077 0.000 1.065 165 T CA 0.317 62.473 62.100 0.093 0.000 1.105 165 T CB 0.748 69.686 68.868 0.116 0.000 0.979 165 T HN 0.051 nan 8.240 nan 0.000 0.544 166 T N 2.947 117.574 114.554 0.122 0.000 3.509 166 T HA 0.251 4.601 4.350 -0.000 0.000 0.330 166 T C -0.192 174.583 174.700 0.124 0.000 0.851 166 T CA -0.684 61.488 62.100 0.120 0.000 1.057 166 T CB 0.658 69.624 68.868 0.163 0.000 1.023 166 T HN 0.422 nan 8.240 nan 0.000 0.470 167 K N 2.091 122.559 120.400 0.113 0.000 2.179 167 K HA 0.569 4.889 4.320 -0.000 0.000 0.238 167 K C -2.362 174.328 176.600 0.150 0.000 1.033 167 K CA -2.068 54.301 56.287 0.136 0.000 0.926 167 K CB 0.310 32.879 32.500 0.115 0.000 1.151 167 K HN 0.212 nan 8.250 nan 0.000 0.492 168 P HA 0.146 nan 4.420 nan 0.000 0.281 168 P C -1.348 176.101 177.300 0.249 0.000 1.286 168 P CA -0.153 63.130 63.100 0.304 0.000 0.772 168 P CB 0.819 32.759 31.700 0.400 0.000 0.862 169 S N 3.326 119.071 115.700 0.075 0.000 2.438 169 S HA 0.214 4.684 4.470 -0.000 0.000 0.293 169 S C 0.115 174.495 174.600 -0.367 0.000 1.141 169 S CA -0.856 57.276 58.200 -0.112 0.000 1.080 169 S CB 0.475 63.645 63.200 -0.051 0.000 0.978 169 S HN 0.270 nan 8.310 nan 0.000 0.479 170 K N 2.819 122.794 120.400 -0.710 0.000 2.524 170 K HA -0.012 4.308 4.320 -0.000 0.000 0.279 170 K C 0.323 176.720 176.600 -0.338 0.000 0.993 170 K CA 0.310 56.131 56.287 -0.777 0.000 1.030 170 K CB 0.110 32.262 32.500 -0.580 0.000 0.891 170 K HN 0.647 nan 8.250 nan 0.000 0.488 171 Q N -0.274 119.381 119.800 -0.241 0.000 2.496 171 Q HA 0.260 4.600 4.340 -0.000 0.000 0.286 171 Q C -0.489 175.450 176.000 -0.103 0.000 1.103 171 Q CA -1.054 54.672 55.803 -0.129 0.000 0.813 171 Q CB 1.291 29.988 28.738 -0.067 0.000 1.444 171 Q HN 0.477 nan 8.270 nan 0.000 0.443 172 S N 1.335 116.984 115.700 -0.085 0.000 2.925 172 S HA -0.170 4.300 4.470 -0.000 0.000 0.264 172 S C -0.112 174.457 174.600 -0.052 0.000 0.705 172 S CA 0.865 59.020 58.200 -0.076 0.000 2.141 172 S CB -1.317 61.853 63.200 -0.051 0.000 1.245 172 S HN 0.761 nan 8.310 nan 0.000 0.661 173 N N 1.486 120.150 118.700 -0.060 0.000 2.601 173 N HA -0.037 4.703 4.740 -0.000 0.000 0.342 173 N C -0.780 174.714 175.510 -0.026 0.000 0.589 173 N CA 0.528 53.561 53.050 -0.029 0.000 1.513 173 N CB -0.158 38.327 38.487 -0.003 0.000 1.677 173 N HN 0.626 nan 8.380 nan 0.000 1.796 174 N N 1.174 119.868 118.700 -0.010 0.000 5.323 174 N HA -0.048 4.692 4.740 -0.000 0.000 0.302 174 N C -2.065 173.578 175.510 0.223 0.000 0.827 174 N CA 0.328 53.418 53.050 0.067 0.000 0.671 174 N CB -0.901 37.655 38.487 0.116 0.000 1.808 174 N HN 0.307 nan 8.380 nan 0.000 0.718 175 K N 1.508 121.991 120.400 0.138 0.000 2.561 175 K HA 0.300 4.620 4.320 -0.000 0.000 0.254 175 K C -1.093 175.511 176.600 0.007 0.000 0.942 175 K CA -0.553 55.865 56.287 0.219 0.000 0.818 175 K CB 1.286 33.880 32.500 0.158 0.000 1.306 175 K HN 0.064 nan 8.250 nan 0.000 0.435 176 Y N 0.594 120.715 120.300 -0.299 0.000 2.282 176 Y HA 0.525 5.075 4.550 -0.000 0.000 0.335 176 Y C 0.345 176.204 175.900 -0.068 0.000 1.335 176 Y CA -0.038 57.778 58.100 -0.475 0.000 1.529 176 Y CB 1.363 39.040 38.460 -1.305 0.000 1.429 176 Y HN 0.629 nan 8.280 nan 0.000 0.563 177 A N 0.609 123.548 122.820 0.198 0.000 2.686 177 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 177 A C -1.211 176.530 177.584 0.262 0.000 1.151 177 A CA -0.117 52.078 52.037 0.265 0.000 0.851 177 A CB -0.332 18.726 19.000 0.096 0.000 1.448 177 A HN 0.788 nan 8.150 nan 0.000 0.404 178 A N 0.966 124.003 122.820 0.361 0.000 2.299 178 A HA 0.987 5.307 4.320 -0.000 0.000 0.332 178 A C 0.206 177.885 177.584 0.157 0.000 1.131 178 A CA -0.473 51.715 52.037 0.252 0.000 0.844 178 A CB 1.309 20.487 19.000 0.296 0.000 1.251 178 A HN 1.090 nan 8.150 nan 0.000 0.486 179 S N -0.783 115.002 115.700 0.142 0.000 2.588 179 S HA 0.814 5.284 4.470 -0.000 0.000 0.275 179 S C -0.709 174.010 174.600 0.197 0.000 1.130 179 S CA -0.463 57.820 58.200 0.138 0.000 0.855 179 S CB 1.774 65.039 63.200 0.108 0.000 1.116 179 S HN 1.227 nan 8.310 nan 0.000 0.472 180 S N 0.944 116.810 115.700 0.277 0.000 2.537 180 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 180 S C -2.089 172.869 174.600 0.597 0.000 1.142 180 S CA -0.672 57.767 58.200 0.399 0.000 0.870 180 S CB 0.871 64.330 63.200 0.433 0.000 1.112 180 S HN 0.750 nan 8.310 nan 0.000 0.466 181 Y N 1.592 122.017 120.300 0.208 0.000 2.553 181 Y HA 0.805 5.355 4.550 -0.000 0.000 0.347 181 Y C -1.647 173.982 175.900 -0.451 0.000 1.019 181 Y CA -1.337 56.736 58.100 -0.045 0.000 1.032 181 Y CB 1.048 39.468 38.460 -0.067 0.000 1.284 181 Y HN 0.616 nan 8.280 nan 0.000 0.466 182 L N 2.527 123.404 121.223 -0.577 0.000 2.333 182 L HA 0.514 4.854 4.340 -0.000 0.000 0.280 182 L C -0.521 176.141 176.870 -0.348 0.000 1.004 182 L CA -0.762 53.639 54.840 -0.731 0.000 0.820 182 L CB 1.999 43.315 42.059 -1.239 0.000 1.247 182 L HN 0.849 nan 8.230 nan 0.000 0.416 183 S N 5.130 120.685 115.700 -0.242 0.000 2.416 183 S HA 0.464 4.934 4.470 -0.000 0.000 0.287 183 S C -0.358 174.152 174.600 -0.151 0.000 1.139 183 S CA -0.402 57.716 58.200 -0.137 0.000 1.058 183 S CB 0.205 63.363 63.200 -0.069 0.000 0.967 183 S HN 0.318 nan 8.310 nan 0.000 0.495 184 L N 4.180 125.312 121.223 -0.152 0.000 2.341 184 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 184 L C 0.535 177.391 176.870 -0.023 0.000 1.005 184 L CA -0.590 54.207 54.840 -0.072 0.000 0.818 184 L CB 2.017 44.012 42.059 -0.107 0.000 1.259 184 L HN 0.599 nan 8.230 nan 0.000 0.418 185 T N 0.157 114.736 114.554 0.042 0.000 2.897 185 T HA 0.271 4.621 4.350 -0.000 0.000 0.294 185 T C -1.942 172.840 174.700 0.136 0.000 1.004 185 T CA -1.705 60.432 62.100 0.061 0.000 1.106 185 T CB 1.247 70.148 68.868 0.054 0.000 0.949 185 T HN 0.354 nan 8.240 nan 0.000 0.520 186 P HA -0.068 nan 4.420 nan 0.000 0.219 186 P C 1.127 178.574 177.300 0.246 0.000 1.146 186 P CA 0.843 64.094 63.100 0.252 0.000 0.808 186 P CB 0.136 31.946 31.700 0.183 0.000 0.779 187 E N 0.143 120.431 120.200 0.146 0.000 2.012 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 187 E C 2.144 178.799 176.600 0.091 0.000 1.007 187 E CA 1.606 58.062 56.400 0.093 0.000 0.816 187 E CB -0.834 28.909 29.700 0.072 0.000 0.762 187 E HN 0.362 nan 8.360 nan 0.000 0.451 188 Q N -0.025 119.867 119.800 0.154 0.000 2.170 188 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 188 Q C 1.918 178.037 176.000 0.199 0.000 0.976 188 Q CA 1.344 57.273 55.803 0.210 0.000 0.858 188 Q CB -0.493 28.464 28.738 0.365 0.000 0.907 188 Q HN 0.492 nan 8.270 nan 0.000 0.433 189 W N 1.711 123.055 121.300 0.073 0.000 2.342 189 W HA -0.195 4.465 4.660 -0.000 0.000 0.297 189 W C 0.740 177.255 176.519 -0.006 0.000 1.213 189 W CA 0.894 58.297 57.345 0.097 0.000 1.251 189 W CB 0.208 29.708 29.460 0.067 0.000 1.136 189 W HN 0.012 nan 8.180 nan 0.000 0.526 190 K N 0.478 120.783 120.400 -0.158 0.000 2.404 190 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 190 K C 0.666 177.079 176.600 -0.312 0.000 1.023 190 K CA 0.182 56.268 56.287 -0.336 0.000 1.094 190 K CB 0.523 32.911 32.500 -0.186 0.000 0.841 190 K HN -0.091 nan 8.250 nan 0.000 0.523 191 S N 0.783 116.256 115.700 -0.379 0.000 2.652 191 S HA 0.142 4.612 4.470 -0.000 0.000 0.270 191 S C -0.707 173.241 174.600 -1.087 0.000 1.243 191 S CA -0.370 57.488 58.200 -0.570 0.000 0.999 191 S CB 0.095 63.051 63.200 -0.407 0.000 0.973 191 S HN 0.621 nan 8.310 nan 0.000 0.544 192 H N 0.863 119.878 119.070 -0.091 0.000 2.204 192 H HA -0.155 4.401 4.556 -0.000 0.000 0.277 192 H C 0.918 176.135 175.328 -0.186 0.000 0.735 192 H CA 0.903 56.871 56.048 -0.133 0.000 0.917 192 H CB -1.076 28.595 29.762 -0.151 0.000 1.452 192 H HN 0.735 nan 8.280 nan 0.000 0.251 193 R N 1.676 122.120 120.500 -0.095 0.000 2.305 193 R HA -0.285 4.055 4.340 -0.000 0.000 0.226 193 R C 0.463 176.706 176.300 -0.095 0.000 1.105 193 R CA 2.215 58.252 56.100 -0.105 0.000 0.832 193 R CB -0.538 29.726 30.300 -0.060 0.000 0.982 193 R HN 0.639 nan 8.270 nan 0.000 0.391 194 S N -2.167 113.500 115.700 -0.056 0.000 2.568 194 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 194 S C -1.484 173.099 174.600 -0.029 0.000 1.089 194 S CA -0.704 57.504 58.200 0.013 0.000 0.945 194 S CB 1.259 64.479 63.200 0.033 0.000 1.077 194 S HN 0.164 nan 8.310 nan 0.000 0.485 195 Y N 0.707 121.146 120.300 0.232 0.000 2.528 195 Y HA 0.624 5.174 4.550 -0.000 0.000 0.335 195 Y C 0.557 176.594 175.900 0.228 0.000 1.093 195 Y CA -0.299 57.970 58.100 0.282 0.000 1.134 195 Y CB 1.979 40.684 38.460 0.407 0.000 1.253 195 Y HN 0.590 nan 8.280 nan 0.000 0.478 196 S N 0.059 116.028 115.700 0.449 0.000 2.671 196 S HA 0.637 5.107 4.470 -0.000 0.000 0.299 196 S C -1.662 172.994 174.600 0.094 0.000 1.116 196 S CA -0.761 57.572 58.200 0.221 0.000 0.912 196 S CB 1.893 65.162 63.200 0.116 0.000 1.130 196 S HN 0.708 nan 8.310 nan 0.000 0.501 197 c N 2.500 120.982 118.600 -0.195 0.000 2.505 197 c HA 0.686 5.255 4.570 -0.000 0.000 0.342 197 c C -1.563 172.332 174.090 -0.325 0.000 1.121 197 c CA -0.394 55.579 56.329 -0.594 0.000 1.306 197 c CB 0.057 42.053 42.510 -0.857 0.000 1.897 197 c HN 0.984 nan 8.230 nan 0.000 0.446 198 Q N 4.852 124.485 119.800 -0.278 0.000 2.558 198 Q HA 0.562 4.902 4.340 -0.000 0.000 0.252 198 Q C -1.341 174.570 176.000 -0.149 0.000 1.015 198 Q CA -0.617 55.089 55.803 -0.162 0.000 0.720 198 Q CB 1.275 29.960 28.738 -0.087 0.000 1.215 198 Q HN 0.514 nan 8.270 nan 0.000 0.500 199 V N 3.206 123.024 119.914 -0.161 0.000 2.381 199 V HA 0.127 4.247 4.120 -0.000 0.000 0.257 199 V C 0.328 176.370 176.094 -0.087 0.000 1.057 199 V CA 0.386 62.598 62.300 -0.146 0.000 1.013 199 V CB 0.746 32.447 31.823 -0.204 0.000 1.069 199 V HN 0.837 nan 8.190 nan 0.000 0.484 200 T N 4.956 119.482 114.554 -0.045 0.000 2.743 200 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 200 T C -0.721 174.010 174.700 0.052 0.000 0.972 200 T CA -0.432 61.666 62.100 -0.003 0.000 0.967 200 T CB 0.028 68.890 68.868 -0.011 0.000 0.926 200 T HN 0.855 nan 8.240 nan 0.000 0.459 201 H N 3.106 122.145 119.070 -0.051 0.000 2.924 201 H HA 0.394 4.949 4.556 -0.000 0.000 0.333 201 H C 0.320 175.648 175.328 -0.001 0.000 0.979 201 H CA -0.207 55.827 56.048 -0.024 0.000 1.326 201 H CB 1.069 30.805 29.762 -0.045 0.000 1.600 201 H HN 0.867 nan 8.280 nan 0.000 0.520 202 E N 3.390 123.403 120.200 -0.312 0.000 2.604 202 E HA -0.291 4.059 4.350 -0.000 0.000 0.255 202 E C 1.073 177.614 176.600 -0.097 0.000 1.164 202 E CA 1.828 58.076 56.400 -0.253 0.000 0.737 202 E CB -1.211 28.282 29.700 -0.345 0.000 1.317 202 E HN 1.208 nan 8.360 nan 0.000 0.417 203 G N -2.136 106.632 108.800 -0.052 0.000 2.424 203 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.207 203 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.207 203 G C 0.178 175.077 174.900 -0.001 0.000 1.061 203 G CA -0.103 44.984 45.100 -0.022 0.000 0.657 203 G HN 0.597 nan 8.290 nan 0.000 0.508 204 S N 2.825 118.535 115.700 0.016 0.000 2.466 204 S HA 0.495 4.965 4.470 -0.000 0.000 0.286 204 S C 0.386 175.002 174.600 0.025 0.000 1.221 204 S CA 0.663 58.881 58.200 0.029 0.000 1.091 204 S CB 0.972 64.205 63.200 0.054 0.000 0.956 204 S HN 0.714 nan 8.310 nan 0.000 0.501 205 T N 2.357 116.913 114.554 0.004 0.000 2.909 205 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 205 T C -0.057 174.628 174.700 -0.024 0.000 1.002 205 T CA -0.740 61.352 62.100 -0.012 0.000 1.074 205 T CB 0.987 69.846 68.868 -0.015 0.000 0.984 205 T HN 0.347 nan 8.240 nan 0.000 0.495 206 V N 2.001 121.886 119.914 -0.047 0.000 2.623 206 V HA 0.502 4.622 4.120 -0.000 0.000 0.304 206 V C -0.351 175.699 176.094 -0.072 0.000 1.054 206 V CA -0.837 61.429 62.300 -0.057 0.000 0.882 206 V CB 1.766 33.546 31.823 -0.073 0.000 1.002 206 V HN 0.962 nan 8.190 nan 0.000 0.424 207 E N 3.653 123.820 120.200 -0.056 0.000 2.199 207 E HA 0.539 4.889 4.350 -0.000 0.000 0.265 207 E C -1.218 175.355 176.600 -0.044 0.000 0.882 207 E CA -0.855 55.510 56.400 -0.058 0.000 0.759 207 E CB 1.342 31.021 29.700 -0.035 0.000 1.148 207 E HN 0.438 nan 8.360 nan 0.000 0.412 208 K N 2.508 122.875 120.400 -0.055 0.000 2.292 208 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 208 K C -1.084 175.524 176.600 0.013 0.000 0.940 208 K CA -0.666 55.604 56.287 -0.029 0.000 0.811 208 K CB 2.004 34.477 32.500 -0.046 0.000 1.120 208 K HN 0.498 nan 8.250 nan 0.000 0.428 209 T N 0.711 115.291 114.554 0.044 0.000 2.792 209 T HA 0.449 4.799 4.350 -0.000 0.000 0.280 209 T C 0.189 174.966 174.700 0.128 0.000 0.990 209 T CA -0.882 61.278 62.100 0.100 0.000 0.960 209 T CB 1.199 70.112 68.868 0.075 0.000 0.939 209 T HN 0.295 nan 8.240 nan 0.000 0.439 210 V N 0.203 120.250 119.914 0.222 0.000 2.483 210 V HA 0.971 5.091 4.120 -0.000 0.000 0.295 210 V C 0.014 176.276 176.094 0.280 0.000 1.035 210 V CA -1.260 61.191 62.300 0.251 0.000 0.896 210 V CB 0.904 32.918 31.823 0.319 0.000 0.986 210 V HN 1.136 nan 8.190 nan 0.000 0.447 211 A N 4.135 127.067 122.820 0.187 0.000 2.355 211 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 211 A C -1.791 175.828 177.584 0.059 0.000 1.117 211 A CA -2.108 49.979 52.037 0.084 0.000 0.785 211 A CB 1.396 20.408 19.000 0.020 0.000 1.254 211 A HN 0.689 nan 8.150 nan 0.000 0.453 212 P HA -0.085 nan 4.420 nan 0.000 0.233 212 P C 0.026 177.287 177.300 -0.065 0.000 1.157 212 P CA 1.528 64.437 63.100 -0.320 0.000 0.764 212 P CB -0.169 31.144 31.700 -0.644 0.000 0.798 213 T N 0.725 115.278 114.554 -0.001 0.000 2.893 213 T HA 0.258 4.608 4.350 -0.000 0.000 0.324 213 T C 0.300 175.026 174.700 0.043 0.000 1.082 213 T CA -0.529 61.577 62.100 0.011 0.000 0.983 213 T CB 1.058 69.916 68.868 -0.017 0.000 1.005 213 T HN 0.143 nan 8.240 nan 0.000 0.475 214 E N 1.061 121.297 120.200 0.059 0.000 3.176 214 E HA 0.477 4.827 4.350 -0.000 0.000 0.127 214 E C -0.679 175.950 176.600 0.048 0.000 0.963 214 E CA -0.730 55.706 56.400 0.060 0.000 0.818 214 E CB 0.637 30.392 29.700 0.093 0.000 2.051 214 E HN 0.558 nan 8.360 nan 0.000 0.408 215 C N 0.434 119.765 119.300 0.051 0.000 3.430 215 C HA 0.720 5.180 4.460 -0.000 0.000 0.268 215 C C -0.003 175.014 174.990 0.046 0.000 1.101 215 C CA -0.771 58.271 59.018 0.041 0.000 1.286 215 C CB -0.522 27.235 27.740 0.027 0.000 1.795 215 C HN 0.549 nan 8.230 nan 0.000 0.569 216 S N 0.000 115.735 115.700 0.058 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.234 58.200 0.057 0.000 1.107 216 S CB 0.000 63.246 63.200 0.076 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517