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 2qjk_1_R DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.008 0.000 0.946 9 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 10 T N 1.570 116.132 114.554 0.013 0.000 3.244 10 T HA 0.246 4.596 4.350 0.000 0.000 0.254 10 T C 1.874 176.633 174.700 0.098 0.000 1.024 10 T CA 0.020 62.150 62.100 0.050 0.000 0.920 10 T CB 0.167 69.062 68.868 0.046 0.000 1.042 10 T HN 0.282 nan 8.240 nan 0.000 0.572 11 R N 1.450 121.990 120.500 0.066 0.000 2.055 11 R HA 0.046 4.386 4.340 0.000 0.000 0.226 11 R C 2.702 179.093 176.300 0.150 0.000 1.135 11 R CA 0.906 57.071 56.100 0.108 0.000 0.959 11 R CB -0.104 30.231 30.300 0.058 0.000 0.854 11 R HN 0.397 nan 8.270 nan 0.000 0.431 12 R N 0.746 121.261 120.500 0.024 0.000 2.073 12 R HA -0.041 4.299 4.340 0.000 0.000 0.229 12 R C 1.400 177.566 176.300 -0.224 0.000 1.120 12 R CA 1.859 57.908 56.100 -0.085 0.000 0.967 12 R CB -0.528 29.631 30.300 -0.236 0.000 0.862 12 R HN 0.034 nan 8.270 nan 0.000 0.436 13 D N 0.310 120.596 120.400 -0.190 0.000 2.149 13 D HA -0.188 4.452 4.640 0.000 0.000 0.198 13 D C 1.548 177.989 176.300 0.234 0.000 0.990 13 D CA 1.200 55.160 54.000 -0.066 0.000 0.839 13 D CB -0.113 40.725 40.800 0.063 0.000 0.948 13 D HN 0.277 nan 8.370 nan 0.000 0.460 14 F N 0.764 120.786 119.950 0.120 0.000 2.046 14 F HA -0.169 4.359 4.527 0.000 0.000 0.297 14 F C 1.954 177.873 175.800 0.198 0.000 1.123 14 F CA 1.098 59.192 58.000 0.155 0.000 1.199 14 F CB -1.025 38.021 39.000 0.076 0.000 0.972 14 F HN 0.045 nan 8.300 nan 0.000 0.474 15 L N 0.049 121.085 121.223 -0.312 0.000 1.997 15 L HA -0.297 4.043 4.340 0.000 0.000 0.216 15 L C 2.369 179.188 176.870 -0.086 0.000 1.074 15 L CA 2.064 56.714 54.840 -0.316 0.000 0.763 15 L CB -1.486 40.604 42.059 0.052 0.000 0.890 15 L HN 0.276 nan 8.230 nan 0.000 0.434 16 Y N -1.426 118.765 120.300 -0.182 0.000 2.193 16 Y HA -0.295 4.255 4.550 0.000 0.000 0.285 16 Y C 2.458 178.184 175.900 -0.289 0.000 1.166 16 Y CA 1.704 59.675 58.100 -0.216 0.000 1.181 16 Y CB -1.128 37.197 38.460 -0.224 0.000 0.976 16 Y HN 0.272 nan 8.280 nan 0.000 0.520 17 Y N -1.580 118.729 120.300 0.016 0.000 2.420 17 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 17 Y C 2.399 178.237 175.900 -0.104 0.000 1.119 17 Y CA 0.660 58.745 58.100 -0.026 0.000 1.229 17 Y CB -0.525 37.944 38.460 0.014 0.000 1.026 17 Y HN 0.040 nan 8.280 nan 0.000 0.554 18 A N -1.102 121.634 122.820 -0.140 0.000 1.970 18 A HA -0.097 4.224 4.320 0.000 0.000 0.216 18 A C 2.232 179.743 177.584 -0.121 0.000 1.170 18 A CA 1.918 53.837 52.037 -0.196 0.000 0.645 18 A CB -0.942 17.744 19.000 -0.525 0.000 0.816 18 A HN 0.328 nan 8.150 nan 0.000 0.447 19 T N 0.057 114.528 114.554 -0.138 0.000 2.612 19 T HA 0.028 4.378 4.350 0.000 0.000 0.259 19 T C 2.285 176.932 174.700 -0.088 0.000 1.065 19 T CA 1.725 63.756 62.100 -0.115 0.000 1.167 19 T CB -0.531 68.245 68.868 -0.152 0.000 0.863 19 T HN 0.569 nan 8.240 nan 0.000 0.407 20 A N 1.131 123.890 122.820 -0.102 0.000 1.997 20 A HA -0.065 4.255 4.320 0.000 0.000 0.221 20 A C 2.442 180.008 177.584 -0.031 0.000 1.172 20 A CA 2.268 54.257 52.037 -0.079 0.000 0.645 20 A CB -1.426 17.511 19.000 -0.106 0.000 0.813 20 A HN 0.564 nan 8.150 nan 0.000 0.454 21 G N -0.680 108.115 108.800 -0.009 0.000 2.453 21 G HA2 -0.005 3.956 3.960 0.000 0.000 0.215 21 G HA3 -0.005 3.956 3.960 0.000 0.000 0.215 21 G C 1.815 176.716 174.900 0.001 0.000 1.201 21 G CA 1.525 46.634 45.100 0.015 0.000 0.784 21 G HN 0.892 nan 8.290 nan 0.000 0.545 22 A N 0.909 123.722 122.820 -0.012 0.000 1.908 22 A HA 0.095 4.415 4.320 0.000 0.000 0.218 22 A C 2.688 180.264 177.584 -0.013 0.000 1.181 22 A CA 2.278 54.309 52.037 -0.011 0.000 0.627 22 A CB -1.233 17.756 19.000 -0.019 0.000 0.818 22 A HN 0.622 nan 8.150 nan 0.000 0.445 23 G N -0.314 108.472 108.800 -0.024 0.000 2.587 23 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 23 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 23 G C 1.857 176.750 174.900 -0.011 0.000 1.240 23 G CA 2.135 47.221 45.100 -0.024 0.000 0.794 23 G HN 0.971 nan 8.290 nan 0.000 0.580 24 A N -0.052 122.764 122.820 -0.007 0.000 1.896 24 A HA -0.120 4.200 4.320 0.000 0.000 0.220 24 A C 2.663 180.252 177.584 0.008 0.000 1.206 24 A CA 2.822 54.860 52.037 0.003 0.000 0.647 24 A CB -1.043 17.962 19.000 0.008 0.000 0.828 24 A HN 0.492 nan 8.150 nan 0.000 0.455 25 V N -0.195 119.723 119.914 0.008 0.000 2.231 25 V HA -0.350 3.770 4.120 0.000 0.000 0.250 25 V C 3.031 179.134 176.094 0.016 0.000 1.058 25 V CA 2.539 64.845 62.300 0.010 0.000 1.022 25 V CB -1.653 30.175 31.823 0.008 0.000 0.640 25 V HN 0.716 nan 8.190 nan 0.000 0.445 26 A N -0.354 122.473 122.820 0.012 0.000 1.841 26 A HA -0.293 4.027 4.320 0.000 0.000 0.216 26 A C 2.376 179.973 177.584 0.022 0.000 1.199 26 A CA 2.970 55.017 52.037 0.015 0.000 0.621 26 A CB -1.439 17.564 19.000 0.006 0.000 0.835 26 A HN 0.512 nan 8.150 nan 0.000 0.445 27 T N -0.244 114.319 114.554 0.015 0.000 2.668 27 T HA -0.248 4.102 4.350 0.000 0.000 0.265 27 T C 1.854 176.576 174.700 0.037 0.000 1.041 27 T CA 2.211 64.322 62.100 0.019 0.000 1.160 27 T CB -0.905 67.970 68.868 0.012 0.000 0.857 27 T HN 0.687 nan 8.240 nan 0.000 0.455 28 G N 0.666 109.491 108.800 0.042 0.000 2.402 28 G HA2 0.028 3.988 3.960 0.000 0.000 0.216 28 G HA3 0.028 3.988 3.960 0.000 0.000 0.216 28 G C 1.832 176.794 174.900 0.104 0.000 1.162 28 G CA 0.873 46.013 45.100 0.066 0.000 0.777 28 G HN 0.635 nan 8.290 nan 0.000 0.539 29 A N 0.908 123.777 122.820 0.083 0.000 2.032 29 A HA 0.214 4.534 4.320 0.000 0.000 0.221 29 A C 2.672 180.323 177.584 0.112 0.000 1.165 29 A CA 2.285 54.386 52.037 0.106 0.000 0.645 29 A CB -0.490 18.549 19.000 0.066 0.000 0.807 29 A HN 0.692 nan 8.150 nan 0.000 0.453 30 A N -0.720 122.146 122.820 0.076 0.000 1.850 30 A HA 0.140 4.460 4.320 0.000 0.000 0.212 30 A C 2.162 179.777 177.584 0.052 0.000 1.208 30 A CA 1.321 53.386 52.037 0.047 0.000 0.609 30 A CB -1.016 18.000 19.000 0.027 0.000 0.860 30 A HN 0.368 nan 8.150 nan 0.000 0.448 31 V N -0.510 119.447 119.914 0.071 0.000 2.250 31 V HA -0.350 3.771 4.120 0.000 0.000 0.250 31 V C 2.231 178.397 176.094 0.120 0.000 1.060 31 V CA 2.190 64.537 62.300 0.078 0.000 1.030 31 V CB -1.239 30.640 31.823 0.093 0.000 0.643 31 V HN 0.802 nan 8.190 nan 0.000 0.445 32 W N 2.642 123.937 121.300 -0.009 0.000 2.285 32 W HA -0.239 4.421 4.660 0.000 0.000 0.333 32 W C -0.124 176.389 176.519 -0.010 0.000 1.290 32 W CA 2.532 59.871 57.345 -0.009 0.000 1.234 32 W CB -1.669 27.787 29.460 -0.008 0.000 1.154 32 W HN 0.302 nan 8.180 nan 0.000 0.463 33 P HA -0.221 nan 4.420 nan 0.000 0.219 33 P C 1.912 178.996 177.300 -0.359 0.000 1.146 33 P CA 1.795 64.606 63.100 -0.481 0.000 0.808 33 P CB -0.519 31.067 31.700 -0.190 0.000 0.779 34 L N -1.291 119.799 121.223 -0.222 0.000 2.201 34 L HA -0.097 4.244 4.340 0.000 0.000 0.212 34 L C 2.701 179.451 176.870 -0.200 0.000 1.105 34 L CA 1.130 55.875 54.840 -0.158 0.000 0.775 34 L CB -0.465 41.545 42.059 -0.083 0.000 0.913 34 L HN -0.075 nan 8.230 nan 0.000 0.440 35 I N -0.884 119.515 120.570 -0.285 0.000 2.385 35 I HA -0.228 3.942 4.170 0.000 0.000 0.244 35 I C 2.284 178.126 176.117 -0.459 0.000 1.089 35 I CA 0.923 62.051 61.300 -0.287 0.000 1.410 35 I CB -0.447 37.447 38.000 -0.177 0.000 1.117 35 I HN 0.314 nan 8.210 nan 0.000 0.429 36 N N 1.343 119.486 118.700 -0.929 0.000 2.192 36 N HA -0.288 4.452 4.740 0.000 0.000 0.188 36 N C 1.891 177.149 175.510 -0.420 0.000 1.013 36 N CA 1.667 54.184 53.050 -0.888 0.000 0.863 36 N CB 0.085 37.755 38.487 -1.361 0.000 0.990 36 N HN 0.426 nan 8.380 nan 0.000 0.430 37 Q N 0.318 119.909 119.800 -0.348 0.000 2.248 37 Q HA -0.146 4.195 4.340 0.000 0.000 0.208 37 Q C 1.744 177.653 176.000 -0.150 0.000 0.984 37 Q CA 1.649 57.329 55.803 -0.205 0.000 0.875 37 Q CB -0.494 28.144 28.738 -0.166 0.000 0.910 37 Q HN 0.466 nan 8.270 nan 0.000 0.433 38 M N 0.249 119.755 119.600 -0.157 0.000 2.492 38 M HA 0.031 4.511 4.480 0.000 0.000 0.262 38 M C -0.013 176.234 176.300 -0.088 0.000 1.090 38 M CA 0.241 55.477 55.300 -0.107 0.000 1.110 38 M CB -0.102 32.441 32.600 -0.095 0.000 1.407 38 M HN 0.309 nan 8.290 nan 0.000 0.470 39 N N 0.505 119.144 118.700 -0.101 0.000 2.371 39 N HA 0.083 4.824 4.740 0.000 0.000 0.243 39 N C -2.414 173.065 175.510 -0.052 0.000 1.287 39 N CA -1.151 51.863 53.050 -0.061 0.000 0.911 39 N CB 0.081 38.543 38.487 -0.042 0.000 1.142 39 N HN -0.119 nan 8.380 nan 0.000 0.451 40 P HA -0.041 nan 4.420 nan 0.000 0.258 40 P C -0.749 176.533 177.300 -0.031 0.000 1.172 40 P CA 0.251 63.330 63.100 -0.034 0.000 0.762 40 P CB 0.321 32.003 31.700 -0.030 0.000 0.764 41 S N 2.560 118.240 115.700 -0.032 0.000 2.593 41 S HA 0.272 4.743 4.470 0.000 0.000 0.269 41 S C 1.551 176.140 174.600 -0.019 0.000 1.334 41 S CA -0.222 57.961 58.200 -0.028 0.000 1.015 41 S CB 0.810 63.992 63.200 -0.029 0.000 0.912 41 S HN 0.514 nan 8.310 nan 0.000 0.541 42 A N 1.142 123.954 122.820 -0.014 0.000 2.186 42 A HA -0.160 4.161 4.320 0.000 0.000 0.219 42 A C 1.829 179.410 177.584 -0.005 0.000 1.159 42 A CA 1.526 53.559 52.037 -0.007 0.000 0.680 42 A CB -0.795 18.202 19.000 -0.004 0.000 0.787 42 A HN 0.951 nan 8.150 nan 0.000 0.467 43 D N -0.569 119.826 120.400 -0.008 0.000 2.240 43 D HA -0.048 4.592 4.640 0.000 0.000 0.206 43 D C 1.679 177.975 176.300 -0.006 0.000 0.963 43 D CA 1.151 55.148 54.000 -0.005 0.000 0.863 43 D CB -0.682 40.114 40.800 -0.006 0.000 0.973 43 D HN 0.252 nan 8.370 nan 0.000 0.501 44 V N 1.414 121.320 119.914 -0.013 0.000 2.358 44 V HA -0.215 3.905 4.120 0.000 0.000 0.246 44 V C 2.208 178.292 176.094 -0.017 0.000 1.047 44 V CA 1.447 63.736 62.300 -0.018 0.000 1.035 44 V CB -0.868 30.938 31.823 -0.029 0.000 0.658 44 V HN 0.198 nan 8.190 nan 0.000 0.452 45 Q N 0.638 120.431 119.800 -0.013 0.000 2.624 45 Q HA 0.031 4.372 4.340 0.000 0.000 0.219 45 Q C 0.926 176.928 176.000 0.003 0.000 0.973 45 Q CA 0.584 56.382 55.803 -0.009 0.000 0.983 45 Q CB -0.435 28.301 28.738 -0.004 0.000 0.992 45 Q HN 0.617 nan 8.270 nan 0.000 0.574 46 A N 1.373 124.197 122.820 0.008 0.000 3.094 46 A HA 0.247 4.567 4.320 0.000 0.000 0.288 46 A C -0.085 177.520 177.584 0.035 0.000 1.519 46 A CA -0.379 51.672 52.037 0.023 0.000 1.227 46 A CB -0.288 18.728 19.000 0.025 0.000 1.175 46 A HN 0.450 nan 8.150 nan 0.000 0.568 47 L N 2.514 123.757 121.223 0.034 0.000 2.623 47 L HA 0.350 4.690 4.340 0.000 0.000 0.281 47 L C 0.834 177.771 176.870 0.111 0.000 1.150 47 L CA -0.287 54.582 54.840 0.049 0.000 0.965 47 L CB 0.080 42.158 42.059 0.032 0.000 1.303 47 L HN 0.662 nan 8.230 nan 0.000 0.467 48 A N 3.588 126.508 122.820 0.167 0.000 2.445 48 A HA 0.693 5.013 4.320 0.000 0.000 0.270 48 A C -0.026 177.720 177.584 0.270 0.000 1.495 48 A CA -0.321 51.836 52.037 0.200 0.000 0.840 48 A CB 0.464 19.582 19.000 0.196 0.000 1.472 48 A HN 0.625 nan 8.150 nan 0.000 0.541 49 S N -0.342 115.466 115.700 0.181 0.000 2.706 49 S HA 0.448 4.918 4.470 0.000 0.000 0.270 49 S C -0.311 174.244 174.600 -0.074 0.000 1.163 49 S CA -0.392 57.805 58.200 -0.006 0.000 1.042 49 S CB 0.718 63.902 63.200 -0.026 0.000 1.079 49 S HN 0.779 nan 8.310 nan 0.000 0.474 50 I N -0.915 119.445 120.570 -0.351 0.000 3.210 50 I HA 0.791 4.962 4.170 0.000 0.000 0.316 50 I C -1.262 174.632 176.117 -0.371 0.000 1.067 50 I CA -0.770 60.428 61.300 -0.169 0.000 1.047 50 I CB 0.780 38.644 38.000 -0.227 0.000 1.352 50 I HN 0.360 nan 8.210 nan 0.000 0.565 51 F N 1.156 120.981 119.950 -0.209 0.000 2.556 51 F HA 0.607 5.134 4.527 0.000 0.000 0.314 51 F C -0.495 175.189 175.800 -0.194 0.000 1.106 51 F CA -0.823 57.056 58.000 -0.202 0.000 0.911 51 F CB 2.138 41.050 39.000 -0.146 0.000 1.190 51 F HN 0.091 nan 8.300 nan 0.000 0.448 52 V N 1.760 121.600 119.914 -0.123 0.000 2.407 52 V HA 0.254 4.374 4.120 0.000 0.000 0.291 52 V C -0.816 175.195 176.094 -0.139 0.000 1.018 52 V CA -0.875 61.343 62.300 -0.136 0.000 0.842 52 V CB 1.644 33.342 31.823 -0.208 0.000 0.996 52 V HN 0.685 nan 8.190 nan 0.000 0.426 53 D N 3.242 123.596 120.400 -0.077 0.000 2.343 53 D HA 0.237 4.878 4.640 0.000 0.000 0.255 53 D C 0.197 176.448 176.300 -0.081 0.000 1.187 53 D CA 0.167 54.124 54.000 -0.071 0.000 0.875 53 D CB 1.811 42.592 40.800 -0.030 0.000 1.136 53 D HN 0.321 nan 8.370 nan 0.000 0.469 54 V N 3.551 123.395 119.914 -0.116 0.000 3.085 54 V HA 0.049 4.169 4.120 0.000 0.000 0.345 54 V C 1.403 177.511 176.094 0.024 0.000 1.397 54 V CA 0.849 63.098 62.300 -0.086 0.000 1.165 54 V CB -0.378 31.269 31.823 -0.293 0.000 1.153 54 V HN 0.704 nan 8.190 nan 0.000 0.495 55 S N 0.649 116.365 115.700 0.027 0.000 2.368 55 S HA -0.148 4.322 4.470 0.000 0.000 0.225 55 S C 1.754 176.411 174.600 0.096 0.000 1.030 55 S CA 1.543 59.785 58.200 0.070 0.000 0.999 55 S CB -0.682 62.544 63.200 0.043 0.000 0.844 55 S HN 0.940 nan 8.310 nan 0.000 0.459 56 S N 0.826 116.572 115.700 0.076 0.000 2.803 56 S HA 0.308 4.779 4.470 0.000 0.000 0.228 56 S C 0.120 174.779 174.600 0.097 0.000 0.953 56 S CA -0.545 57.699 58.200 0.073 0.000 0.983 56 S CB -0.560 62.669 63.200 0.049 0.000 0.784 56 S HN 0.298 nan 8.310 nan 0.000 0.498 57 V N 2.492 122.499 119.914 0.155 0.000 2.311 57 V HA 0.388 4.508 4.120 0.000 0.000 0.275 57 V C -0.166 176.030 176.094 0.169 0.000 1.022 57 V CA -0.707 61.706 62.300 0.188 0.000 0.830 57 V CB 0.551 32.564 31.823 0.316 0.000 1.012 57 V HN 0.267 nan 8.190 nan 0.000 0.452 58 E N 6.835 127.088 120.200 0.087 0.000 2.369 58 E HA 0.348 4.699 4.350 0.000 0.000 0.255 58 E C -2.326 174.271 176.600 -0.006 0.000 1.172 58 E CA -1.684 54.742 56.400 0.042 0.000 0.932 58 E CB 0.173 29.887 29.700 0.023 0.000 1.040 58 E HN 0.417 nan 8.360 nan 0.000 0.454 59 P HA 0.140 nan 4.420 nan 0.000 0.279 59 P C 0.215 177.474 177.300 -0.068 0.000 1.239 59 P CA 0.109 63.147 63.100 -0.104 0.000 0.789 59 P CB 0.973 32.603 31.700 -0.116 0.000 0.933 60 G N 0.783 109.538 108.800 -0.075 0.000 2.159 60 G HA2 -0.140 3.820 3.960 0.000 0.000 0.227 60 G HA3 -0.140 3.820 3.960 0.000 0.000 0.227 60 G C -0.315 174.560 174.900 -0.041 0.000 0.986 60 G CA -0.206 44.858 45.100 -0.059 0.000 0.651 60 G HN 0.534 nan 8.290 nan 0.000 0.523 61 V N 0.817 120.719 119.914 -0.019 0.000 2.555 61 V HA 0.667 4.788 4.120 0.000 0.000 0.302 61 V C 0.275 176.397 176.094 0.046 0.000 1.038 61 V CA -0.649 61.657 62.300 0.010 0.000 0.887 61 V CB 1.878 33.719 31.823 0.030 0.000 0.991 61 V HN 0.441 nan 8.190 nan 0.000 0.434 62 Q N 2.747 122.569 119.800 0.037 0.000 2.274 62 Q HA 0.652 4.992 4.340 0.000 0.000 0.260 62 Q C -1.729 174.303 176.000 0.052 0.000 0.974 62 Q CA -0.803 55.038 55.803 0.064 0.000 0.876 62 Q CB 1.938 30.687 28.738 0.018 0.000 1.297 62 Q HN 0.615 nan 8.270 nan 0.000 0.446 63 L N 3.055 124.330 121.223 0.086 0.000 2.316 63 L HA 0.431 4.771 4.340 0.000 0.000 0.280 63 L C -1.054 175.867 176.870 0.084 0.000 1.006 63 L CA 0.080 54.966 54.840 0.075 0.000 0.836 63 L CB 1.904 44.016 42.059 0.089 0.000 1.221 63 L HN 0.624 nan 8.230 nan 0.000 0.418 64 T N 3.909 118.506 114.554 0.071 0.000 2.749 64 T HA 0.670 5.021 4.350 0.000 0.000 0.287 64 T C -0.384 174.386 174.700 0.118 0.000 0.970 64 T CA -0.403 61.779 62.100 0.137 0.000 0.980 64 T CB 1.345 70.289 68.868 0.126 0.000 0.924 64 T HN 0.259 nan 8.240 nan 0.000 0.456 65 V N 3.072 123.064 119.914 0.130 0.000 2.823 65 V HA 0.500 4.620 4.120 0.000 0.000 0.312 65 V C 0.036 176.206 176.094 0.127 0.000 1.072 65 V CA -1.132 61.222 62.300 0.089 0.000 0.937 65 V CB 2.424 34.262 31.823 0.024 0.000 1.013 65 V HN 0.762 nan 8.190 nan 0.000 0.430 66 K N 2.637 123.114 120.400 0.129 0.000 2.118 66 K HA 0.606 4.926 4.320 0.000 0.000 0.264 66 K C -1.655 175.115 176.600 0.283 0.000 1.000 66 K CA -0.250 56.144 56.287 0.178 0.000 0.929 66 K CB 0.996 33.576 32.500 0.134 0.000 1.021 66 K HN 0.472 nan 8.250 nan 0.000 0.463 67 F N 4.609 124.623 119.950 0.106 0.000 2.656 67 F HA 0.190 4.718 4.527 0.000 0.000 0.326 67 F C -0.775 175.158 175.800 0.221 0.000 1.109 67 F CA -0.800 57.269 58.000 0.114 0.000 1.086 67 F CB 0.234 39.246 39.000 0.020 0.000 1.324 67 F HN 0.629 nan 8.300 nan 0.000 0.511 68 L N 6.003 127.101 121.223 -0.208 0.000 3.976 68 L HA -0.253 4.087 4.340 0.000 0.000 0.418 68 L C 1.247 178.042 176.870 -0.125 0.000 1.177 68 L CA 1.237 55.901 54.840 -0.293 0.000 0.968 68 L CB -1.612 40.115 42.059 -0.553 0.000 1.933 68 L HN 1.534 nan 8.230 nan 0.000 0.976 69 G N -1.403 107.389 108.800 -0.012 0.000 2.205 69 G HA2 -0.301 3.660 3.960 0.000 0.000 0.261 69 G HA3 -0.301 3.660 3.960 0.000 0.000 0.261 69 G C 0.325 175.232 174.900 0.012 0.000 0.980 69 G CA 0.863 45.961 45.100 -0.003 0.000 0.632 69 G HN 0.454 nan 8.290 nan 0.000 0.533 70 K N 1.113 121.543 120.400 0.050 0.000 2.281 70 K HA 0.554 4.874 4.320 0.000 0.000 0.242 70 K C -2.576 174.156 176.600 0.220 0.000 0.971 70 K CA -2.037 54.291 56.287 0.069 0.000 0.834 70 K CB 2.774 35.223 32.500 -0.086 0.000 1.181 70 K HN 0.041 nan 8.250 nan 0.000 0.435 71 P HA 0.232 nan 4.420 nan 0.000 0.274 71 P C -0.692 176.707 177.300 0.165 0.000 1.237 71 P CA -0.074 63.134 63.100 0.180 0.000 0.793 71 P CB 0.950 32.760 31.700 0.182 0.000 0.977 72 I N 1.698 122.354 120.570 0.143 0.000 2.512 72 I HA 0.257 4.428 4.170 0.000 0.000 0.287 72 I C -0.504 175.742 176.117 0.215 0.000 1.069 72 I CA -0.896 60.402 61.300 -0.003 0.000 1.056 72 I CB 1.413 39.311 38.000 -0.171 0.000 1.229 72 I HN 0.102 nan 8.210 nan 0.000 0.429 73 F N 6.867 126.768 119.950 -0.082 0.000 2.396 73 F HA 0.474 5.002 4.527 0.000 0.000 0.343 73 F C 0.393 176.180 175.800 -0.023 0.000 1.104 73 F CA -1.072 56.901 58.000 -0.045 0.000 1.161 73 F CB 0.798 39.719 39.000 -0.132 0.000 1.146 73 F HN 0.150 nan 8.300 nan 0.000 0.522 74 I N 4.227 124.936 120.570 0.232 0.000 2.542 74 I HA 0.286 4.457 4.170 0.000 0.000 0.278 74 I C -0.292 175.982 176.117 0.261 0.000 1.069 74 I CA -0.419 61.003 61.300 0.204 0.000 1.100 74 I CB 1.491 39.566 38.000 0.125 0.000 1.204 74 I HN 0.490 nan 8.210 nan 0.000 0.470 75 R N 5.585 126.262 120.500 0.296 0.000 2.514 75 R HA 0.496 4.836 4.340 0.000 0.000 0.301 75 R C -0.475 175.911 176.300 0.143 0.000 0.962 75 R CA -0.764 55.480 56.100 0.241 0.000 0.882 75 R CB 1.736 32.225 30.300 0.315 0.000 1.143 75 R HN 0.515 nan 8.270 nan 0.000 0.452 76 R N 4.559 125.042 120.500 -0.029 0.000 2.233 76 R HA 0.213 4.553 4.340 0.000 0.000 0.334 76 R C -0.405 175.748 176.300 -0.245 0.000 1.037 76 R CA -0.455 55.388 56.100 -0.428 0.000 0.920 76 R CB 0.499 30.457 30.300 -0.570 0.000 1.137 76 R HN 0.594 nan 8.270 nan 0.000 0.492 77 R N 1.262 121.643 120.500 -0.199 0.000 2.643 77 R HA 0.033 4.373 4.340 0.000 0.000 0.270 77 R C 0.669 176.892 176.300 -0.128 0.000 1.061 77 R CA 0.328 56.363 56.100 -0.108 0.000 1.107 77 R CB 0.647 30.922 30.300 -0.042 0.000 0.999 77 R HN 0.601 nan 8.270 nan 0.000 0.460 78 T N -1.759 112.743 114.554 -0.087 0.000 2.770 78 T HA 0.098 4.448 4.350 0.000 0.000 0.281 78 T C 1.083 175.746 174.700 -0.062 0.000 0.981 78 T CA -0.759 61.295 62.100 -0.077 0.000 0.955 78 T CB 0.915 69.745 68.868 -0.062 0.000 1.060 78 T HN 0.542 nan 8.240 nan 0.000 0.531 79 E N 0.353 120.523 120.200 -0.051 0.000 2.047 79 E HA -0.064 4.287 4.350 0.000 0.000 0.191 79 E C 2.571 179.154 176.600 -0.028 0.000 0.987 79 E CA 0.973 57.350 56.400 -0.038 0.000 0.799 79 E CB -0.533 29.148 29.700 -0.033 0.000 0.752 79 E HN 0.759 nan 8.360 nan 0.000 0.449 80 A N 2.229 125.031 122.820 -0.030 0.000 1.915 80 A HA -0.308 4.012 4.320 0.000 0.000 0.220 80 A C 1.751 179.324 177.584 -0.019 0.000 1.198 80 A CA 2.305 54.327 52.037 -0.026 0.000 0.647 80 A CB -0.647 18.333 19.000 -0.033 0.000 0.825 80 A HN 0.140 nan 8.150 nan 0.000 0.456 81 D N -0.065 120.320 120.400 -0.025 0.000 2.078 81 D HA -0.122 4.518 4.640 0.000 0.000 0.193 81 D C 1.883 178.192 176.300 0.015 0.000 0.990 81 D CA 1.508 55.503 54.000 -0.009 0.000 0.827 81 D CB -0.526 40.262 40.800 -0.019 0.000 0.975 81 D HN 0.552 nan 8.370 nan 0.000 0.451 82 I N 0.723 121.295 120.570 0.003 0.000 2.335 82 I HA -0.254 3.916 4.170 0.000 0.000 0.251 82 I C 2.270 178.399 176.117 0.019 0.000 1.129 82 I CA 0.824 62.132 61.300 0.013 0.000 1.402 82 I CB -0.234 37.761 38.000 -0.008 0.000 1.069 82 I HN -0.055 nan 8.210 nan 0.000 0.424 83 E N 1.574 121.779 120.200 0.009 0.000 1.992 83 E HA -0.223 4.127 4.350 0.000 0.000 0.202 83 E C 2.001 178.615 176.600 0.024 0.000 1.007 83 E CA 1.589 57.995 56.400 0.011 0.000 0.857 83 E CB -0.489 29.212 29.700 0.001 0.000 0.796 83 E HN 0.146 nan 8.360 nan 0.000 0.486 84 L N 0.432 121.670 121.223 0.025 0.000 2.113 84 L HA -0.272 4.069 4.340 0.000 0.000 0.221 84 L C 2.313 179.221 176.870 0.064 0.000 1.084 84 L CA 2.352 57.217 54.840 0.041 0.000 0.787 84 L CB -1.267 40.820 42.059 0.046 0.000 0.893 84 L HN 0.431 nan 8.230 nan 0.000 0.440 85 G N -1.179 107.663 108.800 0.071 0.000 2.440 85 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 85 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 85 G C 1.706 176.649 174.900 0.072 0.000 1.154 85 G CA 0.815 45.968 45.100 0.088 0.000 0.767 85 G HN 0.404 nan 8.290 nan 0.000 0.552 86 R N 0.521 121.053 120.500 0.053 0.000 2.276 86 R HA 0.053 4.393 4.340 0.000 0.000 0.203 86 R C 2.081 178.405 176.300 0.039 0.000 1.017 86 R CA 0.919 57.045 56.100 0.043 0.000 1.010 86 R CB 0.019 30.339 30.300 0.033 0.000 0.900 86 R HN 0.438 nan 8.270 nan 0.000 0.469 87 S N 0.107 115.831 115.700 0.041 0.000 2.685 87 S HA 0.160 4.630 4.470 0.000 0.000 0.240 87 S C 0.126 174.753 174.600 0.046 0.000 0.967 87 S CA -0.576 57.645 58.200 0.035 0.000 1.009 87 S CB 0.240 63.456 63.200 0.026 0.000 0.776 87 S HN -0.108 nan 8.310 nan 0.000 0.467 88 V N 2.589 122.536 119.914 0.056 0.000 2.407 88 V HA 0.411 4.532 4.120 0.000 0.000 0.291 88 V C -0.757 175.370 176.094 0.056 0.000 1.018 88 V CA -0.806 61.535 62.300 0.068 0.000 0.842 88 V CB 1.484 33.363 31.823 0.093 0.000 0.996 88 V HN 0.308 nan 8.190 nan 0.000 0.426 89 Q N 3.026 122.856 119.800 0.049 0.000 2.244 89 Q HA 0.131 4.471 4.340 0.000 0.000 0.278 89 Q C 0.908 176.931 176.000 0.039 0.000 1.093 89 Q CA -0.221 55.606 55.803 0.039 0.000 0.916 89 Q CB 0.487 29.246 28.738 0.034 0.000 1.159 89 Q HN 0.718 nan 8.270 nan 0.000 0.384 90 L N 2.161 123.404 121.223 0.034 0.000 2.671 90 L HA -0.115 4.226 4.340 0.000 0.000 0.236 90 L C 1.128 178.014 176.870 0.026 0.000 1.178 90 L CA 2.052 56.910 54.840 0.031 0.000 0.829 90 L CB -0.206 41.869 42.059 0.027 0.000 0.956 90 L HN 0.729 nan 8.230 nan 0.000 0.455 91 G N -1.772 107.043 108.800 0.026 0.000 3.377 91 G HA2 0.105 4.065 3.960 0.000 0.000 0.257 91 G HA3 0.105 4.065 3.960 0.000 0.000 0.257 91 G C 0.821 175.736 174.900 0.025 0.000 1.038 91 G CA 0.352 45.465 45.100 0.022 0.000 0.809 91 G HN 0.625 nan 8.290 nan 0.000 0.526 92 Q N -0.072 119.749 119.800 0.035 0.000 2.194 92 Q HA 0.429 4.769 4.340 0.000 0.000 0.214 92 Q C 0.350 176.372 176.000 0.038 0.000 0.838 92 Q CA -0.272 55.558 55.803 0.045 0.000 0.972 92 Q CB 0.429 29.208 28.738 0.068 0.000 1.131 92 Q HN 0.263 nan 8.270 nan 0.000 0.498 93 L N 0.482 121.717 121.223 0.021 0.000 2.416 93 L HA 0.289 4.630 4.340 0.000 0.000 0.262 93 L C 1.091 177.947 176.870 -0.023 0.000 1.093 93 L CA -0.712 54.125 54.840 -0.004 0.000 0.801 93 L CB 1.372 43.436 42.059 0.009 0.000 1.191 93 L HN -0.076 nan 8.230 nan 0.000 0.459 94 V N -1.649 118.233 119.914 -0.054 0.000 2.685 94 V HA 0.017 4.137 4.120 0.000 0.000 0.244 94 V C 0.187 176.259 176.094 -0.036 0.000 1.054 94 V CA 0.702 62.970 62.300 -0.054 0.000 1.076 94 V CB -0.228 31.541 31.823 -0.090 0.000 0.725 94 V HN 0.741 nan 8.190 nan 0.000 0.467 95 D N -0.484 119.896 120.400 -0.033 0.000 2.303 95 D HA 0.326 4.966 4.640 0.000 0.000 0.236 95 D C 0.796 177.099 176.300 0.003 0.000 1.068 95 D CA 0.052 54.044 54.000 -0.012 0.000 0.830 95 D CB 2.047 42.843 40.800 -0.008 0.000 1.109 95 D HN -0.066 nan 8.370 nan 0.000 0.496 96 T N 2.213 116.772 114.554 0.008 0.000 3.035 96 T HA 0.023 4.374 4.350 0.000 0.000 0.259 96 T C 0.888 175.601 174.700 0.022 0.000 1.078 96 T CA -0.051 62.059 62.100 0.016 0.000 1.132 96 T CB -0.126 68.750 68.868 0.013 0.000 0.900 96 T HN 0.371 nan 8.240 nan 0.000 0.480 97 N N 1.267 119.980 118.700 0.022 0.000 2.492 97 N HA 0.150 4.891 4.740 0.000 0.000 0.260 97 N C 1.100 176.632 175.510 0.037 0.000 1.215 97 N CA 0.197 53.264 53.050 0.027 0.000 0.923 97 N CB 1.285 39.786 38.487 0.024 0.000 1.092 97 N HN 0.186 nan 8.380 nan 0.000 0.448 98 A N 3.999 126.843 122.820 0.040 0.000 2.067 98 A HA -0.063 4.258 4.320 0.000 0.000 0.219 98 A C 0.709 178.326 177.584 0.054 0.000 1.158 98 A CA 0.537 52.603 52.037 0.049 0.000 0.661 98 A CB -0.058 18.970 19.000 0.046 0.000 0.801 98 A HN 0.815 nan 8.150 nan 0.000 0.452 99 R N -0.624 119.905 120.500 0.049 0.000 3.416 99 R HA -0.158 4.182 4.340 0.000 0.000 0.263 99 R C -0.602 175.737 176.300 0.064 0.000 1.053 99 R CA 0.898 57.031 56.100 0.056 0.000 0.705 99 R CB -2.687 27.650 30.300 0.063 0.000 1.124 99 R HN 0.657 nan 8.270 nan 0.000 0.444 100 N N -0.061 118.672 118.700 0.055 0.000 2.446 100 N HA 0.419 5.160 4.740 0.000 0.000 0.265 100 N C 0.701 176.241 175.510 0.050 0.000 0.975 100 N CA 0.443 53.525 53.050 0.054 0.000 0.928 100 N CB 1.593 40.109 38.487 0.048 0.000 1.160 100 N HN 0.171 nan 8.380 nan 0.000 0.495 101 A N 3.844 126.697 122.820 0.056 0.000 2.066 101 A HA -0.056 4.264 4.320 0.000 0.000 0.218 101 A C 1.621 179.227 177.584 0.037 0.000 1.157 101 A CA 0.751 52.820 52.037 0.053 0.000 0.670 101 A CB -0.149 18.894 19.000 0.073 0.000 0.804 101 A HN 0.743 nan 8.150 nan 0.000 0.453 102 N N 0.200 118.918 118.700 0.030 0.000 2.270 102 N HA 0.004 4.744 4.740 0.000 0.000 0.181 102 N C 1.074 176.600 175.510 0.026 0.000 1.016 102 N CA 1.393 54.457 53.050 0.023 0.000 0.870 102 N CB -0.192 38.308 38.487 0.022 0.000 0.979 102 N HN 0.786 nan 8.380 nan 0.000 0.431 103 I N -1.720 118.869 120.570 0.030 0.000 3.449 103 I HA 0.369 4.540 4.170 0.000 0.000 0.294 103 I C 0.060 176.194 176.117 0.028 0.000 1.163 103 I CA -0.963 60.354 61.300 0.029 0.000 1.010 103 I CB 0.746 38.765 38.000 0.032 0.000 1.307 103 I HN -0.279 nan 8.210 nan 0.000 0.518 104 D N 0.936 121.351 120.400 0.025 0.000 2.443 104 D HA 0.131 4.771 4.640 0.000 0.000 0.234 104 D C 0.926 177.241 176.300 0.025 0.000 1.172 104 D CA 0.746 54.760 54.000 0.023 0.000 0.878 104 D CB 1.307 42.120 40.800 0.020 0.000 1.204 104 D HN 0.693 nan 8.370 nan 0.000 0.453 105 A N 2.421 125.255 122.820 0.022 0.000 2.206 105 A HA 0.170 4.490 4.320 0.000 0.000 0.211 105 A C 1.744 179.340 177.584 0.021 0.000 1.158 105 A CA 1.038 53.088 52.037 0.023 0.000 0.761 105 A CB -0.293 18.718 19.000 0.019 0.000 0.801 105 A HN 0.607 nan 8.150 nan 0.000 0.473 106 G N -1.080 107.731 108.800 0.020 0.000 2.921 106 G HA2 0.415 4.375 3.960 0.000 0.000 0.213 106 G HA3 0.415 4.375 3.960 0.000 0.000 0.213 106 G C 0.810 175.722 174.900 0.020 0.000 1.143 106 G CA 0.566 45.677 45.100 0.018 0.000 0.764 106 G HN 0.722 nan 8.290 nan 0.000 0.542 107 A N 0.343 123.177 122.820 0.024 0.000 2.599 107 A HA 0.292 4.612 4.320 0.000 0.000 0.240 107 A C 0.169 177.770 177.584 0.027 0.000 1.109 107 A CA 0.516 52.569 52.037 0.026 0.000 0.798 107 A CB 0.147 19.165 19.000 0.030 0.000 1.050 107 A HN 0.395 nan 8.150 nan 0.000 0.518 108 E N -0.406 119.811 120.200 0.029 0.000 2.212 108 E HA 0.473 4.823 4.350 0.000 0.000 0.268 108 E C 0.169 176.791 176.600 0.037 0.000 0.902 108 E CA -0.337 56.081 56.400 0.030 0.000 0.779 108 E CB 1.752 31.468 29.700 0.027 0.000 1.172 108 E HN 0.752 nan 8.360 nan 0.000 0.409 109 A N 2.344 125.188 122.820 0.039 0.000 2.028 109 A HA -0.052 4.268 4.320 0.000 0.000 0.207 109 A C 0.813 178.429 177.584 0.053 0.000 1.396 109 A CA 0.377 52.443 52.037 0.049 0.000 1.257 109 A CB -1.543 17.485 19.000 0.047 0.000 0.752 109 A HN 0.525 nan 8.150 nan 0.000 0.549 110 T N -2.836 111.748 114.554 0.048 0.000 2.901 110 T HA 0.108 4.458 4.350 0.000 0.000 0.301 110 T C 0.920 175.655 174.700 0.058 0.000 1.012 110 T CA 0.126 62.255 62.100 0.049 0.000 1.135 110 T CB 1.121 70.013 68.868 0.041 0.000 0.936 110 T HN 0.448 nan 8.240 nan 0.000 0.539 111 D N 2.048 122.486 120.400 0.063 0.000 2.220 111 D HA -0.241 4.399 4.640 0.000 0.000 0.198 111 D C 1.550 177.890 176.300 0.067 0.000 1.001 111 D CA 1.728 55.771 54.000 0.073 0.000 0.875 111 D CB 0.096 40.937 40.800 0.069 0.000 0.921 111 D HN 0.736 nan 8.370 nan 0.000 0.454 112 Q N -0.035 119.798 119.800 0.055 0.000 2.230 112 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 112 Q C 1.531 177.564 176.000 0.055 0.000 0.963 112 Q CA 0.719 56.552 55.803 0.050 0.000 0.866 112 Q CB -0.062 28.699 28.738 0.039 0.000 0.931 112 Q HN 0.232 nan 8.270 nan 0.000 0.452 113 N N -0.248 118.485 118.700 0.054 0.000 2.398 113 N HA 0.031 4.771 4.740 0.000 0.000 0.188 113 N C 0.655 176.203 175.510 0.063 0.000 1.122 113 N CA 0.246 53.328 53.050 0.054 0.000 0.866 113 N CB 0.422 38.937 38.487 0.047 0.000 0.970 113 N HN 0.118 nan 8.380 nan 0.000 0.462 114 R N -0.295 120.250 120.500 0.074 0.000 2.307 114 R HA 0.121 4.461 4.340 0.000 0.000 0.200 114 R C 0.805 177.163 176.300 0.097 0.000 0.893 114 R CA 0.294 56.444 56.100 0.085 0.000 1.042 114 R CB 0.024 30.382 30.300 0.098 0.000 1.059 114 R HN 0.227 nan 8.270 nan 0.000 0.530 115 T N -2.602 112.013 114.554 0.102 0.000 2.923 115 T HA 0.425 4.775 4.350 0.000 0.000 0.281 115 T C 1.409 176.189 174.700 0.134 0.000 0.995 115 T CA -0.719 61.460 62.100 0.131 0.000 0.985 115 T CB 1.473 70.417 68.868 0.126 0.000 1.114 115 T HN -0.110 nan 8.240 nan 0.000 0.548 116 L N 0.043 121.382 121.223 0.193 0.000 2.253 116 L HA 0.218 4.558 4.340 0.000 0.000 0.205 116 L C 0.925 177.882 176.870 0.146 0.000 1.078 116 L CA 0.250 55.204 54.840 0.190 0.000 0.805 116 L CB -0.097 42.143 42.059 0.301 0.000 0.963 116 L HN 0.798 nan 8.230 nan 0.000 0.459 117 D N -1.295 119.205 120.400 0.168 0.000 2.388 117 D HA 0.034 4.675 4.640 0.000 0.000 0.254 117 D C 0.432 176.769 176.300 0.062 0.000 1.111 117 D CA -0.301 53.752 54.000 0.089 0.000 0.993 117 D CB 1.403 42.283 40.800 0.134 0.000 1.118 117 D HN -0.214 nan 8.370 nan 0.000 0.502 118 E N -0.118 120.100 120.200 0.030 0.000 2.299 118 E HA 0.109 4.460 4.350 0.000 0.000 0.193 118 E C 1.702 178.314 176.600 0.019 0.000 0.998 118 E CA 0.854 57.268 56.400 0.024 0.000 0.851 118 E CB -0.308 29.400 29.700 0.013 0.000 0.795 118 E HN 0.584 nan 8.360 nan 0.000 0.492 119 A N -0.296 122.531 122.820 0.012 0.000 2.119 119 A HA 0.239 4.559 4.320 0.000 0.000 0.216 119 A C 1.766 179.345 177.584 -0.008 0.000 1.152 119 A CA 0.987 53.021 52.037 -0.005 0.000 0.708 119 A CB -0.569 18.419 19.000 -0.021 0.000 0.805 119 A HN 0.279 nan 8.150 nan 0.000 0.460 120 G N -0.771 108.038 108.800 0.014 0.000 2.160 120 G HA2 -0.305 3.655 3.960 0.000 0.000 0.251 120 G HA3 -0.305 3.655 3.960 0.000 0.000 0.251 120 G C 0.532 175.420 174.900 -0.020 0.000 1.008 120 G CA 0.828 45.943 45.100 0.025 0.000 0.724 120 G HN 0.595 nan 8.290 nan 0.000 0.514 121 E N -1.504 118.632 120.200 -0.106 0.000 2.170 121 E HA 0.074 4.425 4.350 0.000 0.000 0.191 121 E C 0.516 176.862 176.600 -0.424 0.000 0.981 121 E CA -0.012 56.197 56.400 -0.318 0.000 0.830 121 E CB 0.118 29.520 29.700 -0.497 0.000 0.775 121 E HN 0.669 nan 8.360 nan 0.000 0.470 122 W N 1.760 123.125 121.300 0.108 0.000 2.292 122 W HA 0.263 4.924 4.660 0.000 0.000 0.352 122 W C -0.737 175.868 176.519 0.143 0.000 0.962 122 W CA -0.928 56.516 57.345 0.166 0.000 1.496 122 W CB 0.404 30.042 29.460 0.296 0.000 1.381 122 W HN 0.002 nan 8.180 nan 0.000 0.363 123 L N 5.128 126.532 121.223 0.303 0.000 2.255 123 L HA 0.578 4.918 4.340 0.000 0.000 0.289 123 L C -0.714 176.288 176.870 0.220 0.000 1.046 123 L CA -0.477 54.507 54.840 0.239 0.000 0.816 123 L CB 0.592 42.796 42.059 0.242 0.000 1.197 123 L HN 0.072 nan 8.230 nan 0.000 0.427 124 V N 7.488 127.485 119.914 0.140 0.000 2.487 124 V HA 0.694 4.815 4.120 0.000 0.000 0.298 124 V C -0.030 176.034 176.094 -0.050 0.000 1.028 124 V CA -0.382 61.942 62.300 0.040 0.000 0.860 124 V CB 1.625 33.436 31.823 -0.020 0.000 0.991 124 V HN 0.933 nan 8.190 nan 0.000 0.427 125 M N 2.704 122.236 119.600 -0.114 0.000 2.643 125 M HA 0.526 5.007 4.480 0.000 0.000 0.276 125 M C -2.007 174.133 176.300 -0.266 0.000 1.200 125 M CA -0.730 54.462 55.300 -0.181 0.000 0.863 125 M CB 1.768 34.280 32.600 -0.146 0.000 1.711 125 M HN 0.372 nan 8.290 nan 0.000 0.492 126 W N 1.381 122.531 121.300 -0.251 0.000 2.565 126 W HA 0.454 5.115 4.660 0.000 0.000 0.325 126 W C 1.192 177.298 176.519 -0.688 0.000 1.408 126 W CA -0.089 57.051 57.345 -0.341 0.000 1.350 126 W CB 0.731 30.050 29.460 -0.234 0.000 1.426 126 W HN 0.871 nan 8.180 nan 0.000 0.538 127 G N 3.237 111.481 108.800 -0.926 0.000 3.325 127 G HA2 0.191 4.151 3.960 0.000 0.000 0.242 127 G HA3 0.191 4.151 3.960 0.000 0.000 0.242 127 G C -0.401 174.003 174.900 -0.827 0.000 1.120 127 G CA -0.291 43.573 45.100 -2.060 0.000 1.778 127 G HN 0.314 nan 8.290 nan 0.000 0.610 128 V N 1.077 120.712 119.914 -0.465 0.000 2.289 128 V HA 0.120 4.240 4.120 0.000 0.000 0.272 128 V C 0.848 176.810 176.094 -0.221 0.000 1.026 128 V CA -1.565 60.571 62.300 -0.273 0.000 0.807 128 V CB 0.529 32.210 31.823 -0.236 0.000 1.044 128 V HN 0.470 nan 8.190 nan 0.000 0.443 129 C N 4.839 124.023 119.300 -0.193 0.000 2.275 129 C HA -0.044 4.416 4.460 0.000 0.000 0.391 129 C C 2.172 177.181 174.990 0.031 0.000 1.503 129 C CA 1.170 60.154 59.018 -0.057 0.000 1.502 129 C CB -0.139 27.628 27.740 0.044 0.000 2.529 129 C HN 1.035 nan 8.230 nan 0.000 0.588 130 T N 2.163 116.799 114.554 0.135 0.000 3.215 130 T HA -0.028 4.323 4.350 0.000 0.000 0.254 130 T C 1.330 176.108 174.700 0.129 0.000 1.149 130 T CA 1.457 63.611 62.100 0.091 0.000 1.042 130 T CB -0.521 68.410 68.868 0.104 0.000 0.966 130 T HN 0.967 nan 8.240 nan 0.000 0.534 131 H N 0.777 119.874 119.070 0.044 0.000 2.281 131 H HA 0.229 4.785 4.556 0.000 0.000 0.310 131 H C 1.426 176.735 175.328 -0.033 0.000 1.052 131 H CA 0.935 56.986 56.048 0.006 0.000 1.331 131 H CB 0.060 29.840 29.762 0.030 0.000 1.419 131 H HN 0.310 nan 8.280 nan 0.000 0.518 132 L N -1.544 119.532 121.223 -0.245 0.000 2.840 132 L HA 0.285 4.625 4.340 0.000 0.000 0.249 132 L C 1.399 178.188 176.870 -0.135 0.000 1.119 132 L CA 0.616 55.257 54.840 -0.332 0.000 0.930 132 L CB 1.768 43.504 42.059 -0.537 0.000 1.295 132 L HN 0.732 nan 8.230 nan 0.000 0.534 133 G N -1.028 107.732 108.800 -0.066 0.000 3.211 133 G HA2 -0.171 3.790 3.960 0.000 0.000 0.202 133 G HA3 -0.171 3.790 3.960 0.000 0.000 0.202 133 G C 0.354 175.217 174.900 -0.062 0.000 1.035 133 G CA -0.103 44.951 45.100 -0.076 0.000 0.846 133 G HN 0.131 nan 8.290 nan 0.000 0.464 134 c N 1.438 120.021 118.600 -0.030 0.000 2.837 134 c HA 0.521 5.091 4.570 0.000 0.000 0.381 134 c C 1.545 175.608 174.090 -0.043 0.000 1.298 134 c CA 0.966 57.277 56.329 -0.030 0.000 2.083 134 c CB 0.957 43.451 42.510 -0.027 0.000 2.664 134 c HN 0.637 nan 8.230 nan 0.000 0.736 135 S N 2.229 117.929 115.700 -0.000 0.000 2.420 135 S HA 0.419 4.890 4.470 0.000 0.000 0.313 135 S C -2.413 172.274 174.600 0.145 0.000 1.079 135 S CA -1.053 57.181 58.200 0.058 0.000 1.104 135 S CB 0.124 63.425 63.200 0.168 0.000 0.969 135 S HN 0.569 nan 8.310 nan 0.000 0.471 136 P HA 0.166 nan 4.420 nan 0.000 0.268 136 P C -0.464 177.057 177.300 0.368 0.000 1.205 136 P CA -0.186 63.015 63.100 0.167 0.000 0.771 136 P CB 0.268 32.006 31.700 0.064 0.000 0.858 137 I N 1.508 122.241 120.570 0.270 0.000 2.529 137 I HA 0.226 4.397 4.170 0.000 0.000 0.284 137 I C 1.497 177.802 176.117 0.314 0.000 1.082 137 I CA 0.201 61.650 61.300 0.248 0.000 1.406 137 I CB 0.603 38.700 38.000 0.162 0.000 1.405 137 I HN 0.450 nan 8.210 nan 0.000 0.548 138 G N 2.913 111.795 108.800 0.136 0.000 2.882 138 G HA2 0.473 4.433 3.960 0.000 0.000 0.164 138 G HA3 0.473 4.433 3.960 0.000 0.000 0.164 138 G C 0.656 175.355 174.900 -0.335 0.000 1.429 138 G CA -0.242 44.635 45.100 -0.372 0.000 1.059 138 G HN 1.047 nan 8.290 nan 0.000 0.581 139 G N -1.607 106.983 108.800 -0.350 0.000 2.314 139 G HA2 0.117 4.078 3.960 0.000 0.000 0.292 139 G HA3 0.117 4.078 3.960 0.000 0.000 0.292 139 G C 0.363 175.125 174.900 -0.231 0.000 1.059 139 G CA 0.452 45.418 45.100 -0.223 0.000 0.982 139 G HN 1.921 nan 8.290 nan 0.000 0.505 140 V N -2.012 117.688 119.914 -0.357 0.000 5.560 140 V HA -0.160 3.960 4.120 0.000 0.000 0.297 140 V C 0.819 176.822 176.094 -0.152 0.000 0.697 140 V CA 1.493 63.630 62.300 -0.271 0.000 1.103 140 V CB -1.800 29.919 31.823 -0.174 0.000 1.292 140 V HN 1.320 nan 8.190 nan 0.000 0.440 141 S N 1.619 117.241 115.700 -0.129 0.000 2.667 141 S HA 0.994 5.464 4.470 0.000 0.000 0.292 141 S C 0.507 175.191 174.600 0.141 0.000 1.126 141 S CA 0.381 58.590 58.200 0.015 0.000 0.881 141 S CB 2.173 65.419 63.200 0.076 0.000 1.132 141 S HN 2.361 nan 8.310 nan 0.000 0.492 142 G N 1.013 109.908 108.800 0.157 0.000 2.548 142 G HA2 -0.090 3.871 3.960 0.000 0.000 0.208 142 G HA3 -0.090 3.871 3.960 0.000 0.000 0.208 142 G C -1.289 173.805 174.900 0.324 0.000 1.308 142 G CA -0.274 45.042 45.100 0.360 0.000 0.924 142 G HN 0.613 nan 8.290 nan 0.000 0.540 143 D N 0.028 120.724 120.400 0.493 0.000 2.559 143 D HA 0.431 5.071 4.640 0.000 0.000 0.234 143 D C 0.314 176.520 176.300 -0.158 0.000 1.226 143 D CA 0.225 54.257 54.000 0.054 0.000 0.830 143 D CB 0.106 40.812 40.800 -0.156 0.000 1.028 143 D HN 0.214 nan 8.370 nan 0.000 0.492 144 F N -0.488 119.515 119.950 0.089 0.000 2.901 144 F HA 0.240 4.768 4.527 0.000 0.000 0.329 144 F C 1.381 177.225 175.800 0.073 0.000 1.185 144 F CA -0.566 57.480 58.000 0.077 0.000 1.114 144 F CB 0.760 39.828 39.000 0.113 0.000 1.199 144 F HN -0.034 nan 8.300 nan 0.000 0.513 145 G N 0.979 109.868 108.800 0.149 0.000 2.273 145 G HA2 -0.083 3.878 3.960 0.000 0.000 0.280 145 G HA3 -0.083 3.878 3.960 0.000 0.000 0.280 145 G C 0.739 175.645 174.900 0.010 0.000 1.047 145 G CA 0.447 45.577 45.100 0.050 0.000 0.869 145 G HN 0.811 nan 8.290 nan 0.000 0.502 146 G N -1.461 107.376 108.800 0.061 0.000 2.710 146 G HA2 0.551 4.511 3.960 0.000 0.000 0.198 146 G HA3 0.551 4.511 3.960 0.000 0.000 0.198 146 G C -0.202 174.515 174.900 -0.305 0.000 1.797 146 G CA -0.067 44.989 45.100 -0.074 0.000 0.759 146 G HN 0.372 nan 8.290 nan 0.000 0.808 147 W N -0.550 120.922 121.300 0.287 0.000 2.950 147 W HA 0.659 5.319 4.660 0.000 0.000 0.340 147 W C -1.773 174.964 176.519 0.362 0.000 1.139 147 W CA -0.843 56.655 57.345 0.255 0.000 1.188 147 W CB 2.216 31.779 29.460 0.172 0.000 1.426 147 W HN 0.187 nan 8.180 nan 0.000 0.531 148 F N 2.972 123.097 119.950 0.292 0.000 2.499 148 F HA 0.417 4.944 4.527 0.000 0.000 0.333 148 F C -0.651 175.227 175.800 0.129 0.000 1.138 148 F CA -1.516 56.552 58.000 0.113 0.000 0.945 148 F CB 0.639 39.624 39.000 -0.025 0.000 1.181 148 F HN 0.197 nan 8.300 nan 0.000 0.435 149 C N 10.512 129.545 119.300 -0.445 0.000 2.289 149 C HA 0.397 4.857 4.460 0.000 0.000 0.340 149 C C -0.964 173.486 174.990 -0.900 0.000 1.152 149 C CA -1.709 57.051 59.018 -0.431 0.000 1.650 149 C CB -0.257 27.447 27.740 -0.060 0.000 2.203 149 C HN 0.741 nan 8.230 nan 0.000 0.511 150 P HA -0.017 nan 4.420 nan 0.000 0.239 150 P C 1.345 178.458 177.300 -0.312 0.000 1.184 150 P CA 0.994 63.746 63.100 -0.580 0.000 0.760 150 P CB -0.125 31.423 31.700 -0.253 0.000 0.884 151 c N -1.201 117.227 118.600 -0.286 0.000 2.466 151 c HA -0.019 4.551 4.570 0.000 0.000 0.278 151 c C 1.686 175.360 174.090 -0.693 0.000 1.288 151 c CA 1.056 57.161 56.329 -0.373 0.000 1.722 151 c CB -1.806 40.583 42.510 -0.202 0.000 2.017 151 c HN 0.402 nan 8.230 nan 0.000 0.488 152 H N -1.858 117.236 119.070 0.040 0.000 3.124 152 H HA 0.346 4.902 4.556 0.000 0.000 0.250 152 H C 0.974 176.351 175.328 0.081 0.000 1.184 152 H CA 0.515 56.619 56.048 0.094 0.000 1.013 152 H CB -0.159 29.718 29.762 0.192 0.000 1.891 152 H HN 0.308 nan 8.280 nan 0.000 0.687 153 G N 1.305 110.161 108.800 0.093 0.000 2.353 153 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 153 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 153 G C -0.319 174.789 174.900 0.346 0.000 1.077 153 G CA 0.402 45.698 45.100 0.326 0.000 1.098 153 G HN 0.312 nan 8.290 nan 0.000 0.511 154 S N 0.793 116.596 115.700 0.171 0.000 2.451 154 S HA 0.616 5.086 4.470 0.000 0.000 0.301 154 S C 0.038 174.798 174.600 0.267 0.000 1.116 154 S CA -0.726 57.602 58.200 0.213 0.000 1.093 154 S CB 0.928 64.230 63.200 0.170 0.000 1.017 154 S HN 0.470 nan 8.310 nan 0.000 0.482 155 H N 1.831 121.005 119.070 0.173 0.000 2.472 155 H HA 0.422 4.978 4.556 0.000 0.000 0.338 155 H C -1.274 174.002 175.328 -0.086 0.000 1.133 155 H CA -0.278 55.909 56.048 0.233 0.000 1.216 155 H CB 1.185 31.057 29.762 0.183 0.000 1.497 155 H HN 0.509 nan 8.280 nan 0.000 0.500 156 Y N 1.010 121.494 120.300 0.307 0.000 2.499 156 Y HA 0.088 4.638 4.550 0.000 0.000 0.347 156 Y C 0.297 176.416 175.900 0.366 0.000 0.987 156 Y CA -1.058 57.209 58.100 0.278 0.000 1.044 156 Y CB 1.355 40.035 38.460 0.365 0.000 1.245 156 Y HN 0.686 nan 8.280 nan 0.000 0.461 157 D N -1.173 119.487 120.400 0.432 0.000 2.478 157 D HA 0.132 4.773 4.640 0.000 0.000 0.269 157 D C 0.854 177.419 176.300 0.443 0.000 1.232 157 D CA -0.429 53.810 54.000 0.398 0.000 1.059 157 D CB 0.353 41.335 40.800 0.303 0.000 1.104 157 D HN 0.386 nan 8.370 nan 0.000 0.566 158 S N -2.145 113.731 115.700 0.293 0.000 2.595 158 S HA 0.102 4.573 4.470 0.000 0.000 0.235 158 S C 1.259 176.074 174.600 0.358 0.000 0.974 158 S CA 0.238 58.590 58.200 0.254 0.000 0.942 158 S CB -0.597 62.672 63.200 0.114 0.000 0.766 158 S HN 0.662 nan 8.310 nan 0.000 0.536 159 A N 0.235 123.271 122.820 0.360 0.000 2.469 159 A HA 0.688 5.008 4.320 0.000 0.000 0.245 159 A C 1.382 179.140 177.584 0.289 0.000 1.221 159 A CA 0.080 52.287 52.037 0.282 0.000 0.946 159 A CB -0.347 18.769 19.000 0.193 0.000 1.049 159 A HN 1.382 nan 8.150 nan 0.000 0.529 160 G N 0.214 109.269 108.800 0.425 0.000 2.182 160 G HA2 -0.236 3.725 3.960 0.000 0.000 0.248 160 G HA3 -0.236 3.725 3.960 0.000 0.000 0.248 160 G C 0.030 175.148 174.900 0.363 0.000 1.042 160 G CA 0.227 45.510 45.100 0.304 0.000 0.775 160 G HN 0.629 nan 8.290 nan 0.000 0.501 161 R N -0.789 119.905 120.500 0.324 0.000 2.474 161 R HA 0.627 4.968 4.340 0.000 0.000 0.295 161 R C 0.287 176.591 176.300 0.007 0.000 0.980 161 R CA -1.083 55.124 56.100 0.178 0.000 0.934 161 R CB 1.450 31.814 30.300 0.106 0.000 1.101 161 R HN 0.248 nan 8.270 nan 0.000 0.469 162 I N 2.069 122.507 120.570 -0.218 0.000 2.556 162 I HA 0.028 4.199 4.170 0.000 0.000 0.284 162 I C 0.482 176.361 176.117 -0.397 0.000 1.114 162 I CA 0.387 61.329 61.300 -0.597 0.000 1.418 162 I CB 0.513 38.200 38.000 -0.523 0.000 1.394 162 I HN 0.587 nan 8.210 nan 0.000 0.552 163 R N 5.505 125.686 120.500 -0.532 0.000 2.513 163 R HA 0.316 4.656 4.340 0.000 0.000 0.245 163 R C -0.118 175.820 176.300 -0.602 0.000 0.908 163 R CA -0.067 55.630 56.100 -0.672 0.000 1.023 163 R CB 0.214 29.694 30.300 -1.366 0.000 1.338 163 R HN 0.627 nan 8.270 nan 0.000 0.575 164 K N -0.501 119.650 120.400 -0.416 0.000 2.587 164 K HA 0.429 4.749 4.320 0.000 0.000 0.276 164 K C -1.005 175.580 176.600 -0.025 0.000 0.956 164 K CA 0.174 56.355 56.287 -0.177 0.000 0.857 164 K CB 1.997 34.414 32.500 -0.139 0.000 1.431 164 K HN 0.152 nan 8.250 nan 0.000 0.420 165 G N 2.101 110.906 108.800 0.008 0.000 2.592 165 G HA2 -0.121 3.840 3.960 0.000 0.000 0.684 165 G HA3 -0.121 3.840 3.960 0.000 0.000 0.684 165 G C -2.015 172.831 174.900 -0.090 0.000 1.291 165 G CA -0.331 44.779 45.100 0.018 0.000 0.891 165 G HN 0.450 nan 8.290 nan 0.000 0.544 166 P HA 0.218 nan 4.420 nan 0.000 0.223 166 P C 1.176 178.311 177.300 -0.275 0.000 1.151 166 P CA 1.534 64.442 63.100 -0.319 0.000 0.787 166 P CB -0.150 31.151 31.700 -0.665 0.000 0.788 167 A N 2.549 125.252 122.820 -0.195 0.000 2.587 167 A HA 0.115 4.436 4.320 0.000 0.000 0.235 167 A C -1.201 176.344 177.584 -0.064 0.000 1.044 167 A CA -0.365 51.647 52.037 -0.041 0.000 0.754 167 A CB -0.472 18.530 19.000 0.004 0.000 0.968 167 A HN 0.207 nan 8.150 nan 0.000 0.509 168 P HA 0.238 nan 4.420 nan 0.000 0.282 168 P C -0.213 177.078 177.300 -0.015 0.000 1.373 168 P CA 0.354 63.439 63.100 -0.025 0.000 1.001 168 P CB 0.681 32.377 31.700 -0.007 0.000 1.489 169 E N -0.343 119.861 120.200 0.007 0.000 2.445 169 E HA 0.310 4.661 4.350 0.000 0.000 0.279 169 E C -0.673 175.976 176.600 0.081 0.000 1.018 169 E CA -0.927 55.490 56.400 0.028 0.000 0.816 169 E CB 1.117 30.840 29.700 0.039 0.000 1.356 169 E HN -0.075 nan 8.360 nan 0.000 0.462 170 N N 1.021 119.775 118.700 0.091 0.000 2.530 170 N HA 0.229 4.970 4.740 0.000 0.000 0.277 170 N C -0.204 175.417 175.510 0.186 0.000 1.168 170 N CA -0.209 52.945 53.050 0.172 0.000 0.979 170 N CB 0.626 39.183 38.487 0.117 0.000 1.141 170 N HN 0.337 nan 8.380 nan 0.000 0.459 171 L N 2.129 123.478 121.223 0.209 0.000 2.601 171 L HA 0.040 4.381 4.340 0.000 0.000 0.277 171 L C -1.902 175.002 176.870 0.057 0.000 1.219 171 L CA -1.016 53.842 54.840 0.029 0.000 0.915 171 L CB -0.431 41.517 42.059 -0.185 0.000 1.160 171 L HN 0.216 nan 8.230 nan 0.000 0.494 172 P HA 0.210 nan 4.420 nan 0.000 0.271 172 P C -0.629 176.788 177.300 0.195 0.000 1.218 172 P CA -0.053 63.150 63.100 0.170 0.000 0.780 172 P CB 0.719 32.544 31.700 0.210 0.000 0.901 173 I N 4.253 124.895 120.570 0.119 0.000 2.354 173 I HA 0.358 4.528 4.170 0.000 0.000 0.292 173 I C -2.002 174.133 176.117 0.031 0.000 0.989 173 I CA -2.505 58.805 61.300 0.017 0.000 1.188 173 I CB 1.875 39.885 38.000 0.017 0.000 1.342 173 I HN 0.196 nan 8.210 nan 0.000 0.457 174 P HA 0.225 nan 4.420 nan 0.000 0.278 174 P C -0.477 176.787 177.300 -0.061 0.000 1.258 174 P CA -0.617 62.451 63.100 -0.054 0.000 0.811 174 P CB 1.186 32.636 31.700 -0.417 0.000 1.063 175 L N 0.781 122.007 121.223 0.006 0.000 2.667 175 L HA 0.204 4.544 4.340 0.000 0.000 0.278 175 L C 0.745 177.547 176.870 -0.113 0.000 1.217 175 L CA 0.793 55.617 54.840 -0.027 0.000 0.935 175 L CB -0.582 41.477 42.059 0.001 0.000 1.193 175 L HN 0.569 nan 8.230 nan 0.000 0.493 176 A N 5.555 128.306 122.820 -0.115 0.000 2.604 176 A HA 0.812 5.132 4.320 0.000 0.000 0.295 176 A C -1.152 176.365 177.584 -0.112 0.000 1.067 176 A CA -0.724 51.206 52.037 -0.177 0.000 0.683 176 A CB 2.030 20.906 19.000 -0.207 0.000 1.281 176 A HN 0.581 nan 8.150 nan 0.000 0.407 177 K N 1.253 121.562 120.400 -0.150 0.000 2.636 177 K HA 0.308 4.628 4.320 0.000 0.000 0.268 177 K C -2.066 174.494 176.600 -0.066 0.000 0.958 177 K CA -0.639 55.632 56.287 -0.027 0.000 0.875 177 K CB 0.378 32.877 32.500 -0.003 0.000 1.382 177 K HN 0.435 nan 8.250 nan 0.000 0.405 178 F N 3.337 123.197 119.950 -0.149 0.000 2.578 178 F HA 0.101 4.629 4.527 0.000 0.000 0.381 178 F C 1.759 177.496 175.800 -0.105 0.000 1.069 178 F CA -0.355 57.548 58.000 -0.161 0.000 1.231 178 F CB 0.339 39.236 39.000 -0.172 0.000 1.086 178 F HN 0.459 nan 8.300 nan 0.000 0.564 179 I N 2.088 122.668 120.570 0.017 0.000 3.603 179 I HA -0.011 4.159 4.170 0.000 0.000 0.297 179 I C 0.367 176.524 176.117 0.067 0.000 1.269 179 I CA 0.914 62.239 61.300 0.041 0.000 1.361 179 I CB -1.145 36.894 38.000 0.066 0.000 1.063 179 I HN 0.781 nan 8.210 nan 0.000 0.448 180 D N -2.563 117.889 120.400 0.087 0.000 3.213 180 D HA 0.008 4.649 4.640 0.000 0.000 0.357 180 D C 0.465 176.838 176.300 0.122 0.000 1.446 180 D CA -0.507 53.540 54.000 0.078 0.000 0.893 180 D CB 0.221 41.050 40.800 0.049 0.000 1.466 180 D HN -0.142 nan 8.370 nan 0.000 0.541 181 E N -1.013 119.236 120.200 0.081 0.000 2.204 181 E HA -0.077 4.273 4.350 0.000 0.000 0.195 181 E C 0.512 177.174 176.600 0.104 0.000 0.990 181 E CA 1.592 58.042 56.400 0.083 0.000 0.821 181 E CB -0.001 29.729 29.700 0.050 0.000 0.750 181 E HN 0.401 nan 8.360 nan 0.000 0.477 182 T N 0.037 114.629 114.554 0.063 0.000 3.714 182 T HA 0.101 4.451 4.350 0.000 0.000 0.309 182 T C -0.963 173.687 174.700 -0.084 0.000 0.958 182 T CA -0.208 61.898 62.100 0.011 0.000 1.010 182 T CB 0.378 69.258 68.868 0.019 0.000 1.202 182 T HN -0.132 nan 8.240 nan 0.000 0.476 183 T N 1.959 116.438 114.554 -0.124 0.000 3.071 183 T HA 0.560 4.910 4.350 0.000 0.000 0.311 183 T C -0.840 173.620 174.700 -0.399 0.000 1.042 183 T CA -0.416 61.561 62.100 -0.205 0.000 1.028 183 T CB 1.208 70.053 68.868 -0.039 0.000 1.068 183 T HN 0.271 nan 8.240 nan 0.000 0.451 184 I N 2.625 122.859 120.570 -0.560 0.000 2.412 184 I HA 0.441 4.611 4.170 0.000 0.000 0.296 184 I C 0.318 176.108 176.117 -0.545 0.000 0.987 184 I CA -0.807 60.080 61.300 -0.688 0.000 1.180 184 I CB 1.933 39.433 38.000 -0.833 0.000 1.340 184 I HN 0.468 nan 8.210 nan 0.000 0.455 185 Q N 7.032 126.499 119.800 -0.554 0.000 2.563 185 Q HA 0.417 4.757 4.340 0.000 0.000 0.232 185 Q C -1.299 174.329 176.000 -0.620 0.000 1.106 185 Q CA -0.603 54.743 55.803 -0.761 0.000 0.913 185 Q CB 0.654 28.931 28.738 -0.768 0.000 1.175 185 Q HN 0.619 nan 8.270 nan 0.000 0.540 186 L N 3.432 124.252 121.223 -0.671 0.000 2.455 186 L HA 0.473 4.813 4.340 0.000 0.000 0.272 186 L C 0.899 177.397 176.870 -0.620 0.000 1.174 186 L CA 0.668 55.114 54.840 -0.656 0.000 0.869 186 L CB 0.109 41.634 42.059 -0.890 0.000 1.130 186 L HN 0.922 nan 8.230 nan 0.000 0.474 187 G N 0.000 108.625 108.800 -0.292 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925