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 1tqj_1_D DATA FIRST_RESID 3 DATA SEQUENCE KNIVVAPSIL SADFSRLGEE IKAVDEAGAD WIHVDVMDGR FVPNITIGPL DATA SEQUENCE IVDAIRPLTK KTLDVHLMIV EPEKYVEDFA KAGADIISVH VEHNASPHLH DATA SEQUENCE RTLCQIRELG KKAGAVLNPS TPLDFLEYVL PVCDLILIMS VNXXXXXQSF DATA SEQUENCE IPEVLPKIRA LRQMCDERGL DPWIEVDGGL KPNNTWQVLE AGANAIVAGS DATA SEQUENCE AVFNAPNYAE AIAGVRNSKR P 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 3 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 4 N N 3.564 122.308 118.700 0.073 0.000 2.513 4 N HA 0.277 5.014 4.740 -0.003 0.000 0.274 4 N C -0.035 175.575 175.510 0.166 0.000 1.189 4 N CA -0.430 52.680 53.050 0.100 0.000 0.975 4 N CB 0.575 39.114 38.487 0.088 0.000 1.157 4 N HN 0.451 nan 8.380 nan 0.000 0.465 5 I N 1.449 122.067 120.570 0.080 0.000 2.683 5 I HA -0.021 4.147 4.170 -0.003 0.000 0.286 5 I C 0.465 176.545 176.117 -0.061 0.000 1.175 5 I CA 0.144 61.465 61.300 0.034 0.000 1.429 5 I CB -0.366 37.626 38.000 -0.013 0.000 1.371 5 I HN 0.059 nan 8.210 nan 0.000 0.569 6 V N 7.590 127.377 119.914 -0.212 0.000 2.483 6 V HA 0.423 4.541 4.120 -0.003 0.000 0.295 6 V C 0.021 175.824 176.094 -0.484 0.000 1.035 6 V CA -0.654 61.322 62.300 -0.539 0.000 0.896 6 V CB 2.399 33.464 31.823 -1.263 0.000 0.986 6 V HN 0.448 nan 8.190 nan 0.000 0.447 7 V N 3.917 123.580 119.914 -0.418 0.000 2.495 7 V HA 0.771 4.889 4.120 -0.003 0.000 0.298 7 V C 0.185 176.094 176.094 -0.309 0.000 1.031 7 V CA -0.441 61.673 62.300 -0.311 0.000 0.871 7 V CB 1.677 33.380 31.823 -0.200 0.000 0.988 7 V HN 0.959 nan 8.190 nan 0.000 0.432 8 A N 6.734 129.414 122.820 -0.234 0.000 2.709 8 A HA 0.754 5.072 4.320 -0.003 0.000 0.332 8 A C -2.833 174.757 177.584 0.009 0.000 1.241 8 A CA -1.579 50.421 52.037 -0.063 0.000 0.782 8 A CB 0.621 19.635 19.000 0.024 0.000 1.109 8 A HN 0.610 nan 8.150 nan 0.000 0.472 9 P HA 0.040 nan 4.420 nan 0.000 0.265 9 P C 0.239 177.688 177.300 0.249 0.000 1.193 9 P CA 0.423 63.542 63.100 0.032 0.000 0.765 9 P CB 0.887 32.493 31.700 -0.157 0.000 0.823 10 S N 3.168 119.036 115.700 0.281 0.000 2.422 10 S HA 0.124 4.592 4.470 -0.003 0.000 0.283 10 S C 1.310 176.077 174.600 0.279 0.000 1.163 10 S CA -0.454 57.941 58.200 0.325 0.000 1.054 10 S CB -0.698 62.666 63.200 0.273 0.000 0.967 10 S HN 0.299 nan 8.310 nan 0.000 0.499 11 I N 6.431 127.095 120.570 0.157 0.000 2.700 11 I HA -0.066 4.102 4.170 -0.003 0.000 0.261 11 I C 1.810 177.861 176.117 -0.110 0.000 1.219 11 I CA 1.045 62.266 61.300 -0.131 0.000 1.463 11 I CB -0.170 37.785 38.000 -0.074 0.000 1.092 11 I HN 0.759 nan 8.210 nan 0.000 0.452 12 L N -0.631 120.678 121.223 0.143 0.000 2.189 12 L HA -0.249 4.089 4.340 -0.003 0.000 0.214 12 L C 2.132 179.110 176.870 0.181 0.000 1.097 12 L CA 1.345 56.339 54.840 0.257 0.000 0.764 12 L CB -0.659 41.494 42.059 0.156 0.000 0.900 12 L HN 0.192 nan 8.230 nan 0.000 0.436 13 S N -0.813 114.893 115.700 0.011 0.000 2.558 13 S HA 0.209 4.677 4.470 -0.003 0.000 0.217 13 S C 0.880 175.328 174.600 -0.254 0.000 0.975 13 S CA 0.189 58.385 58.200 -0.006 0.000 0.912 13 S CB 0.023 63.322 63.200 0.165 0.000 0.776 13 S HN 0.390 nan 8.310 nan 0.000 0.526 14 A N 1.536 123.924 122.820 -0.720 0.000 2.246 14 A HA 0.426 4.744 4.320 -0.003 0.000 0.291 14 A C -0.060 177.250 177.584 -0.458 0.000 1.103 14 A CA -0.526 50.928 52.037 -0.972 0.000 0.844 14 A CB 0.175 18.277 19.000 -1.496 0.000 1.136 14 A HN 0.172 nan 8.150 nan 0.000 0.500 15 D N 0.008 120.223 120.400 -0.307 0.000 2.374 15 D HA 0.213 4.851 4.640 -0.003 0.000 0.240 15 D C -0.109 176.078 176.300 -0.188 0.000 1.229 15 D CA -0.050 53.878 54.000 -0.119 0.000 0.895 15 D CB -0.259 40.526 40.800 -0.025 0.000 1.046 15 D HN 0.322 nan 8.370 nan 0.000 0.498 16 F N 1.493 121.405 119.950 -0.064 0.000 2.802 16 F HA -0.090 4.436 4.527 -0.003 0.000 0.300 16 F C 2.554 178.336 175.800 -0.029 0.000 1.168 16 F CA 0.454 58.422 58.000 -0.054 0.000 1.433 16 F CB 0.097 39.065 39.000 -0.054 0.000 1.115 16 F HN 0.378 nan 8.300 nan 0.000 0.582 17 S N 0.091 115.852 115.700 0.102 0.000 2.489 17 S HA -0.013 4.455 4.470 -0.003 0.000 0.228 17 S C 1.129 175.746 174.600 0.028 0.000 0.995 17 S CA 0.247 58.484 58.200 0.063 0.000 0.934 17 S CB -0.139 63.090 63.200 0.048 0.000 0.771 17 S HN 0.409 nan 8.310 nan 0.000 0.522 18 R N 0.057 120.553 120.500 -0.006 0.000 2.647 18 R HA 0.375 4.713 4.340 -0.003 0.000 0.295 18 R C 0.143 176.412 176.300 -0.052 0.000 1.267 18 R CA -0.218 55.873 56.100 -0.015 0.000 1.386 18 R CB 0.350 30.649 30.300 -0.001 0.000 1.309 18 R HN 0.157 nan 8.270 nan 0.000 0.692 19 L N 0.433 121.610 121.223 -0.077 0.000 2.093 19 L HA 0.063 4.401 4.340 -0.003 0.000 0.208 19 L C 1.948 178.775 176.870 -0.071 0.000 1.085 19 L CA 2.120 56.870 54.840 -0.151 0.000 0.755 19 L CB -0.403 41.571 42.059 -0.142 0.000 0.904 19 L HN 0.449 nan 8.230 nan 0.000 0.435 20 G N -1.280 107.506 108.800 -0.024 0.000 2.402 20 G HA2 -0.225 3.732 3.960 -0.003 0.000 0.216 20 G HA3 -0.225 3.732 3.960 -0.003 0.000 0.216 20 G C 1.438 176.347 174.900 0.016 0.000 1.162 20 G CA 0.678 45.779 45.100 0.001 0.000 0.777 20 G HN 0.497 nan 8.290 nan 0.000 0.539 21 E N 0.290 120.499 120.200 0.016 0.000 2.085 21 E HA -0.122 4.226 4.350 -0.003 0.000 0.194 21 E C 2.499 179.144 176.600 0.075 0.000 0.994 21 E CA 1.021 57.442 56.400 0.035 0.000 0.801 21 E CB -0.029 29.686 29.700 0.026 0.000 0.743 21 E HN 0.394 nan 8.360 nan 0.000 0.453 22 E N 0.498 120.740 120.200 0.069 0.000 2.072 22 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 22 E C 2.222 178.940 176.600 0.197 0.000 0.985 22 E CA 0.654 57.154 56.400 0.167 0.000 0.801 22 E CB -0.052 29.660 29.700 0.019 0.000 0.750 22 E HN 0.277 nan 8.360 nan 0.000 0.452 23 I N 1.406 122.030 120.570 0.089 0.000 2.179 23 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 23 I C 2.233 178.410 176.117 0.100 0.000 1.088 23 I CA 1.292 62.647 61.300 0.093 0.000 1.357 23 I CB -0.736 37.290 38.000 0.043 0.000 1.051 23 I HN 0.066 nan 8.210 nan 0.000 0.409 24 K N 0.898 121.346 120.400 0.081 0.000 2.032 24 K HA -0.160 4.158 4.320 -0.003 0.000 0.209 24 K C 2.236 178.892 176.600 0.092 0.000 1.048 24 K CA 1.770 58.100 56.287 0.071 0.000 0.927 24 K CB -0.292 32.239 32.500 0.051 0.000 0.712 24 K HN 0.318 nan 8.250 nan 0.000 0.441 25 A N 1.023 123.921 122.820 0.131 0.000 1.877 25 A HA -0.141 4.176 4.320 -0.003 0.000 0.216 25 A C 2.396 180.115 177.584 0.225 0.000 1.186 25 A CA 1.939 54.073 52.037 0.163 0.000 0.620 25 A CB -0.852 18.262 19.000 0.190 0.000 0.822 25 A HN 0.187 nan 8.150 nan 0.000 0.443 26 V N -1.583 118.472 119.914 0.234 0.000 2.548 26 V HA -0.158 3.960 4.120 -0.003 0.000 0.249 26 V C 2.110 178.236 176.094 0.052 0.000 1.055 26 V CA 2.112 64.465 62.300 0.089 0.000 1.065 26 V CB -0.867 30.911 31.823 -0.075 0.000 0.681 26 V HN 0.509 nan 8.190 nan 0.000 0.462 27 D N 1.366 121.810 120.400 0.074 0.000 2.088 27 D HA -0.229 4.409 4.640 -0.003 0.000 0.191 27 D C 2.160 178.488 176.300 0.046 0.000 0.992 27 D CA 2.232 56.266 54.000 0.057 0.000 0.831 27 D CB -0.261 40.576 40.800 0.062 0.000 0.973 27 D HN 0.643 nan 8.370 nan 0.000 0.447 28 E N -0.061 120.170 120.200 0.052 0.000 2.204 28 E HA -0.116 4.232 4.350 -0.003 0.000 0.195 28 E C 1.881 178.501 176.600 0.034 0.000 0.990 28 E CA 0.830 57.253 56.400 0.039 0.000 0.821 28 E CB -0.127 29.595 29.700 0.036 0.000 0.750 28 E HN 0.330 nan 8.360 nan 0.000 0.477 29 A N 0.353 123.202 122.820 0.048 0.000 2.209 29 A HA 0.169 4.487 4.320 -0.003 0.000 0.212 29 A C 1.730 179.320 177.584 0.009 0.000 1.158 29 A CA 1.000 53.060 52.037 0.039 0.000 0.742 29 A CB -0.152 18.899 19.000 0.085 0.000 0.790 29 A HN 0.354 nan 8.150 nan 0.000 0.472 30 G N -2.441 106.361 108.800 0.004 0.000 2.168 30 G HA2 0.178 4.135 3.960 -0.003 0.000 0.197 30 G HA3 0.178 4.135 3.960 -0.003 0.000 0.197 30 G C 0.359 175.240 174.900 -0.033 0.000 0.997 30 G CA 0.022 45.115 45.100 -0.012 0.000 0.658 30 G HN 1.529 nan 8.290 nan 0.000 0.513 31 A N 0.485 123.284 122.820 -0.035 0.000 2.546 31 A HA 0.460 4.778 4.320 -0.003 0.000 0.243 31 A C 1.278 178.851 177.584 -0.018 0.000 1.063 31 A CA 1.093 53.102 52.037 -0.048 0.000 0.757 31 A CB 0.223 19.206 19.000 -0.028 0.000 0.991 31 A HN 0.314 nan 8.150 nan 0.000 0.503 32 D N 1.331 121.688 120.400 -0.072 0.000 2.120 32 D HA -0.029 4.609 4.640 -0.003 0.000 0.202 32 D C -0.118 176.312 176.300 0.217 0.000 0.972 32 D CA 1.242 55.222 54.000 -0.033 0.000 0.837 32 D CB 0.133 40.754 40.800 -0.297 0.000 0.989 32 D HN 0.686 nan 8.370 nan 0.000 0.469 33 W N 0.226 121.480 121.300 -0.077 0.000 2.902 33 W HA 0.464 5.122 4.660 -0.004 0.000 0.346 33 W C -0.372 176.139 176.519 -0.013 0.000 1.139 33 W CA -1.019 56.289 57.345 -0.061 0.000 1.139 33 W CB 0.600 29.996 29.460 -0.106 0.000 1.439 33 W HN -0.301 nan 8.180 nan 0.000 0.558 34 I N 1.860 122.584 120.570 0.257 0.000 2.362 34 I HA 0.122 4.290 4.170 -0.003 0.000 0.289 34 I C -0.300 175.950 176.117 0.222 0.000 0.994 34 I CA -1.041 60.379 61.300 0.200 0.000 1.158 34 I CB 0.451 38.531 38.000 0.132 0.000 1.315 34 I HN 0.394 nan 8.210 nan 0.000 0.451 35 H N 5.773 124.931 119.070 0.147 0.000 2.527 35 H HA 0.611 5.165 4.556 -0.004 0.000 0.321 35 H C -1.127 174.269 175.328 0.114 0.000 1.087 35 H CA -0.229 55.899 56.048 0.134 0.000 1.337 35 H CB 1.280 31.126 29.762 0.140 0.000 1.440 35 H HN 0.289 nan 8.280 nan 0.000 0.490 36 V N 6.050 125.726 119.914 -0.398 0.000 2.409 36 V HA 0.163 4.280 4.120 -0.003 0.000 0.290 36 V C -0.688 175.228 176.094 -0.296 0.000 1.017 36 V CA -0.937 61.246 62.300 -0.195 0.000 0.841 36 V CB 1.509 33.277 31.823 -0.093 0.000 1.003 36 V HN 0.850 nan 8.190 nan 0.000 0.426 37 D N 4.018 124.339 120.400 -0.131 0.000 2.359 37 D HA 0.334 4.972 4.640 -0.003 0.000 0.230 37 D C -0.354 175.863 176.300 -0.139 0.000 1.118 37 D CA -0.061 53.865 54.000 -0.124 0.000 0.844 37 D CB 2.473 43.286 40.800 0.023 0.000 1.059 37 D HN 0.247 nan 8.370 nan 0.000 0.493 38 V N 4.277 124.056 119.914 -0.224 0.000 2.383 38 V HA 0.363 4.481 4.120 -0.003 0.000 0.275 38 V C 0.402 176.390 176.094 -0.178 0.000 1.036 38 V CA -0.219 61.974 62.300 -0.177 0.000 0.889 38 V CB 0.973 32.641 31.823 -0.258 0.000 0.985 38 V HN 0.409 nan 8.190 nan 0.000 0.459 39 M N 4.279 123.814 119.600 -0.109 0.000 2.393 39 M HA 0.422 4.900 4.480 -0.003 0.000 0.299 39 M C -0.347 175.920 176.300 -0.055 0.000 1.103 39 M CA -0.627 54.624 55.300 -0.080 0.000 0.910 39 M CB 2.372 34.934 32.600 -0.064 0.000 1.659 39 M HN 0.729 nan 8.290 nan 0.000 0.445 40 D N 0.152 120.535 120.400 -0.029 0.000 2.398 40 D HA 0.196 4.834 4.640 -0.003 0.000 0.210 40 D C 1.120 177.413 176.300 -0.011 0.000 1.094 40 D CA 0.528 54.514 54.000 -0.024 0.000 0.839 40 D CB 0.346 41.140 40.800 -0.009 0.000 0.963 40 D HN 0.965 nan 8.370 nan 0.000 0.506 41 G N 0.824 109.617 108.800 -0.011 0.000 2.184 41 G HA2 -0.361 3.596 3.960 -0.003 0.000 0.264 41 G HA3 -0.361 3.596 3.960 -0.003 0.000 0.264 41 G C 1.294 176.192 174.900 -0.004 0.000 0.975 41 G CA 0.577 45.669 45.100 -0.014 0.000 0.642 41 G HN 0.379 nan 8.290 nan 0.000 0.536 42 R N -1.381 119.133 120.500 0.023 0.000 2.098 42 R HA 0.332 4.670 4.340 -0.003 0.000 0.203 42 R C 2.113 178.442 176.300 0.048 0.000 1.166 42 R CA 0.779 56.901 56.100 0.038 0.000 1.090 42 R CB -0.884 29.455 30.300 0.065 0.000 0.992 42 R HN 0.415 nan 8.270 nan 0.000 0.477 43 F N 2.499 122.408 119.950 -0.069 0.000 2.234 43 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 43 F C 0.809 176.540 175.800 -0.115 0.000 1.087 43 F CA 0.496 58.435 58.000 -0.101 0.000 1.340 43 F CB 0.415 39.328 39.000 -0.145 0.000 1.031 43 F HN -0.197 nan 8.300 nan 0.000 0.500 44 V N -3.106 116.770 119.914 -0.064 0.000 3.078 44 V HA 0.488 4.606 4.120 -0.003 0.000 0.311 44 V C -2.578 173.477 176.094 -0.065 0.000 1.138 44 V CA -1.939 60.291 62.300 -0.117 0.000 1.007 44 V CB 1.462 33.252 31.823 -0.055 0.000 1.045 44 V HN -0.086 nan 8.190 nan 0.000 0.432 45 P HA 0.288 nan 4.420 nan 0.000 0.226 45 P C -0.678 176.599 177.300 -0.039 0.000 1.758 45 P CA 0.479 63.549 63.100 -0.051 0.000 0.896 45 P CB -0.393 31.274 31.700 -0.055 0.000 1.784 46 N N 0.269 118.947 118.700 -0.035 0.000 2.504 46 N HA 0.353 5.091 4.740 -0.003 0.000 0.268 46 N C -1.575 173.910 175.510 -0.040 0.000 1.184 46 N CA -0.657 52.371 53.050 -0.036 0.000 0.875 46 N CB 1.285 39.752 38.487 -0.033 0.000 1.630 46 N HN -0.163 nan 8.380 nan 0.000 0.486 47 I N 1.656 122.196 120.570 -0.049 0.000 2.377 47 I HA 0.384 4.551 4.170 -0.003 0.000 0.293 47 I C 1.157 177.227 176.117 -0.080 0.000 0.987 47 I CA -0.394 60.870 61.300 -0.059 0.000 1.185 47 I CB 1.872 39.837 38.000 -0.057 0.000 1.341 47 I HN 0.773 nan 8.210 nan 0.000 0.455 48 T N 4.021 118.523 114.554 -0.087 0.000 3.330 48 T HA 0.526 4.874 4.350 -0.003 0.000 0.185 48 T C 0.205 174.825 174.700 -0.133 0.000 0.874 48 T CA -0.138 61.892 62.100 -0.117 0.000 1.268 48 T CB 0.304 69.116 68.868 -0.093 0.000 1.866 48 T HN 0.514 nan 8.240 nan 0.000 0.395 49 I N -0.611 119.907 120.570 -0.087 0.000 2.827 49 I HA 0.856 5.024 4.170 -0.003 0.000 0.298 49 I C -0.127 176.007 176.117 0.028 0.000 1.235 49 I CA -1.452 59.813 61.300 -0.059 0.000 1.021 49 I CB 1.963 39.932 38.000 -0.052 0.000 1.259 49 I HN 0.637 nan 8.210 nan 0.000 0.427 50 G N 2.849 111.663 108.800 0.023 0.000 3.107 50 G HA2 0.613 4.571 3.960 -0.003 0.000 0.232 50 G HA3 0.613 4.571 3.960 -0.003 0.000 0.232 50 G C -2.343 172.537 174.900 -0.033 0.000 1.339 50 G CA -1.383 43.750 45.100 0.055 0.000 1.033 50 G HN 0.448 nan 8.290 nan 0.000 0.567 51 P HA -0.093 nan 4.420 nan 0.000 0.217 51 P C 2.203 179.391 177.300 -0.185 0.000 1.148 51 P CA 1.080 63.860 63.100 -0.532 0.000 0.828 51 P CB -0.054 31.220 31.700 -0.710 0.000 0.783 52 L N -3.493 117.652 121.223 -0.130 0.000 2.191 52 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 52 L C 1.873 178.735 176.870 -0.014 0.000 1.103 52 L CA 1.695 56.496 54.840 -0.065 0.000 0.769 52 L CB -1.101 40.924 42.059 -0.057 0.000 0.908 52 L HN -0.171 nan 8.230 nan 0.000 0.438 53 I N 0.089 120.669 120.570 0.016 0.000 2.500 53 I HA -0.122 4.046 4.170 -0.003 0.000 0.252 53 I C 2.409 178.571 176.117 0.074 0.000 1.142 53 I CA 0.824 62.166 61.300 0.069 0.000 1.451 53 I CB -0.350 37.721 38.000 0.117 0.000 1.093 53 I HN 0.038 nan 8.210 nan 0.000 0.430 54 V N 0.448 120.409 119.914 0.079 0.000 2.358 54 V HA -0.300 3.817 4.120 -0.003 0.000 0.246 54 V C 2.165 178.286 176.094 0.044 0.000 1.047 54 V CA 2.192 64.544 62.300 0.087 0.000 1.035 54 V CB -0.748 31.172 31.823 0.162 0.000 0.658 54 V HN 0.449 nan 8.190 nan 0.000 0.452 55 D N 0.310 120.718 120.400 0.012 0.000 2.144 55 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 55 D C 2.067 178.373 176.300 0.011 0.000 0.984 55 D CA 1.345 55.346 54.000 0.001 0.000 0.834 55 D CB -0.089 40.698 40.800 -0.023 0.000 0.955 55 D HN 0.385 nan 8.370 nan 0.000 0.465 56 A N -0.108 122.723 122.820 0.018 0.000 1.930 56 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 56 A C 2.277 179.875 177.584 0.024 0.000 1.175 56 A CA 0.858 52.908 52.037 0.022 0.000 0.627 56 A CB -0.577 18.442 19.000 0.033 0.000 0.815 56 A HN 0.381 nan 8.150 nan 0.000 0.443 57 I N -1.319 119.269 120.570 0.031 0.000 2.500 57 I HA -0.137 4.031 4.170 -0.003 0.000 0.252 57 I C 2.543 178.675 176.117 0.026 0.000 1.142 57 I CA 1.066 62.383 61.300 0.029 0.000 1.451 57 I CB -0.163 37.859 38.000 0.036 0.000 1.093 57 I HN 0.263 nan 8.210 nan 0.000 0.430 58 R N 2.059 122.574 120.500 0.025 0.000 2.096 58 R HA -0.163 4.175 4.340 -0.003 0.000 0.240 58 R C -0.768 175.543 176.300 0.018 0.000 1.139 58 R CA 2.019 58.132 56.100 0.021 0.000 0.952 58 R CB -1.688 28.623 30.300 0.018 0.000 0.854 58 R HN 0.206 nan 8.270 nan 0.000 0.436 59 P HA -0.011 nan 4.420 nan 0.000 0.237 59 P C 0.422 177.732 177.300 0.018 0.000 1.178 59 P CA 0.993 64.102 63.100 0.015 0.000 0.766 59 P CB 0.060 31.767 31.700 0.012 0.000 0.876 60 L N -2.605 118.631 121.223 0.021 0.000 2.554 60 L HA 0.205 4.543 4.340 -0.003 0.000 0.225 60 L C 1.002 177.890 176.870 0.029 0.000 1.104 60 L CA 0.397 55.251 54.840 0.023 0.000 0.866 60 L CB -0.061 42.011 42.059 0.023 0.000 1.047 60 L HN -0.041 nan 8.230 nan 0.000 0.468 61 T N -1.006 113.566 114.554 0.030 0.000 2.894 61 T HA 0.292 4.640 4.350 -0.003 0.000 0.309 61 T C 0.044 174.763 174.700 0.031 0.000 1.208 61 T CA -0.576 61.546 62.100 0.035 0.000 1.016 61 T CB 1.946 70.841 68.868 0.046 0.000 1.192 61 T HN -0.013 nan 8.240 nan 0.000 0.491 62 K N 1.366 121.786 120.400 0.033 0.000 2.404 62 K HA 0.231 4.549 4.320 -0.003 0.000 0.194 62 K C 0.583 177.204 176.600 0.036 0.000 1.023 62 K CA -0.164 56.141 56.287 0.030 0.000 1.094 62 K CB 0.311 32.829 32.500 0.029 0.000 0.841 62 K HN 0.258 nan 8.250 nan 0.000 0.523 63 K N 1.546 121.975 120.400 0.049 0.000 2.258 63 K HA 0.083 4.401 4.320 -0.003 0.000 0.264 63 K C 0.136 176.758 176.600 0.037 0.000 1.007 63 K CA 0.068 56.397 56.287 0.070 0.000 0.941 63 K CB 0.566 33.126 32.500 0.100 0.000 0.966 63 K HN -0.115 nan 8.250 nan 0.000 0.480 64 T N 2.434 116.999 114.554 0.017 0.000 2.908 64 T HA 0.056 4.404 4.350 -0.003 0.000 0.301 64 T C 0.443 175.078 174.700 -0.109 0.000 1.019 64 T CA 0.073 62.083 62.100 -0.150 0.000 1.152 64 T CB 0.053 68.622 68.868 -0.498 0.000 0.966 64 T HN 0.208 nan 8.240 nan 0.000 0.540 65 L N 3.909 125.058 121.223 -0.124 0.000 2.265 65 L HA 0.378 4.716 4.340 -0.003 0.000 0.289 65 L C 0.114 176.897 176.870 -0.145 0.000 1.033 65 L CA -0.777 54.019 54.840 -0.073 0.000 0.814 65 L CB 1.085 43.129 42.059 -0.026 0.000 1.203 65 L HN 0.605 nan 8.230 nan 0.000 0.423 66 D N 3.775 124.107 120.400 -0.113 0.000 2.427 66 D HA 0.346 4.984 4.640 -0.003 0.000 0.226 66 D C -0.953 175.259 176.300 -0.147 0.000 1.076 66 D CA -0.293 53.621 54.000 -0.144 0.000 0.849 66 D CB 1.520 42.328 40.800 0.013 0.000 1.052 66 D HN 0.071 nan 8.370 nan 0.000 0.515 67 V N 5.218 125.033 119.914 -0.166 0.000 2.334 67 V HA 0.225 4.343 4.120 -0.003 0.000 0.281 67 V C -0.041 175.946 176.094 -0.179 0.000 1.016 67 V CA -0.876 61.290 62.300 -0.223 0.000 0.832 67 V CB 1.125 32.808 31.823 -0.233 0.000 0.999 67 V HN 0.626 nan 8.190 nan 0.000 0.439 68 H N 6.202 125.086 119.070 -0.310 0.000 2.652 68 H HA 0.455 5.009 4.556 -0.003 0.000 0.298 68 H C -0.752 174.463 175.328 -0.189 0.000 1.076 68 H CA -0.957 54.990 56.048 -0.168 0.000 1.360 68 H CB 0.867 30.596 29.762 -0.056 0.000 1.421 68 H HN 0.551 nan 8.280 nan 0.000 0.464 69 L N 7.327 128.526 121.223 -0.041 0.000 2.302 69 L HA 0.180 4.518 4.340 -0.003 0.000 0.285 69 L C 0.412 177.196 176.870 -0.142 0.000 1.090 69 L CA -0.114 54.606 54.840 -0.200 0.000 0.866 69 L CB 0.598 42.541 42.059 -0.194 0.000 1.244 69 L HN 0.672 nan 8.230 nan 0.000 0.435 70 M N 6.565 125.970 119.600 -0.324 0.000 3.512 70 M HA 0.380 4.858 4.480 -0.003 0.000 0.231 70 M C -0.492 175.692 176.300 -0.192 0.000 1.345 70 M CA -0.089 55.032 55.300 -0.297 0.000 1.504 70 M CB -0.178 32.255 32.600 -0.278 0.000 1.074 70 M HN 0.522 nan 8.290 nan 0.000 0.615 71 I N -0.809 119.571 120.570 -0.317 0.000 2.994 71 I HA 0.668 4.836 4.170 -0.003 0.000 0.306 71 I C -0.457 175.540 176.117 -0.201 0.000 1.195 71 I CA -1.345 59.873 61.300 -0.136 0.000 1.001 71 I CB 1.706 39.677 38.000 -0.048 0.000 1.244 71 I HN 0.057 nan 8.210 nan 0.000 0.437 72 V N 0.683 120.599 119.914 0.003 0.000 2.881 72 V HA 0.381 4.499 4.120 -0.003 0.000 0.303 72 V C 0.457 176.576 176.094 0.042 0.000 1.070 72 V CA -0.086 62.232 62.300 0.030 0.000 1.074 72 V CB 0.693 32.584 31.823 0.113 0.000 1.012 72 V HN 1.047 nan 8.190 nan 0.000 0.482 73 E N 1.991 122.205 120.200 0.023 0.000 2.210 73 E HA -0.162 4.186 4.350 -0.003 0.000 0.201 73 E C -1.616 175.022 176.600 0.064 0.000 1.339 73 E CA 0.605 57.028 56.400 0.038 0.000 0.699 73 E CB -0.948 28.784 29.700 0.054 0.000 1.126 73 E HN 0.899 nan 8.360 nan 0.000 0.355 74 P HA -0.254 nan 4.420 nan 0.000 0.218 74 P C 1.380 178.736 177.300 0.094 0.000 1.148 74 P CA 1.504 64.650 63.100 0.076 0.000 0.822 74 P CB 0.001 31.704 31.700 0.005 0.000 0.784 75 E N 0.931 121.167 120.200 0.061 0.000 2.219 75 E HA -0.219 4.129 4.350 -0.003 0.000 0.198 75 E C 1.935 178.528 176.600 -0.011 0.000 0.998 75 E CA 1.976 58.407 56.400 0.051 0.000 0.818 75 E CB -1.238 28.515 29.700 0.087 0.000 0.741 75 E HN 0.217 nan 8.360 nan 0.000 0.477 76 K N 1.080 121.425 120.400 -0.092 0.000 2.211 76 K HA -0.108 4.210 4.320 -0.003 0.000 0.203 76 K C 1.539 177.830 176.600 -0.516 0.000 1.050 76 K CA 1.523 57.594 56.287 -0.359 0.000 0.945 76 K CB -0.886 31.269 32.500 -0.575 0.000 0.732 76 K HN 0.461 nan 8.250 nan 0.000 0.451 77 Y N -1.437 118.925 120.300 0.104 0.000 2.500 77 Y HA 0.172 4.720 4.550 -0.003 0.000 0.246 77 Y C 2.044 178.095 175.900 0.252 0.000 1.146 77 Y CA -0.473 57.726 58.100 0.164 0.000 1.230 77 Y CB 0.623 39.241 38.460 0.264 0.000 1.214 77 Y HN -0.059 nan 8.280 nan 0.000 0.526 78 V N 0.654 120.723 119.914 0.258 0.000 2.287 78 V HA -0.340 3.778 4.120 -0.003 0.000 0.248 78 V C 2.292 178.498 176.094 0.185 0.000 1.053 78 V CA 2.522 64.950 62.300 0.212 0.000 1.027 78 V CB -0.235 31.651 31.823 0.106 0.000 0.646 78 V HN 0.470 nan 8.190 nan 0.000 0.447 79 E N -0.334 119.933 120.200 0.112 0.000 2.110 79 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 79 E C 1.855 178.495 176.600 0.066 0.000 0.988 79 E CA 1.475 57.917 56.400 0.070 0.000 0.804 79 E CB -0.074 29.644 29.700 0.029 0.000 0.745 79 E HN 0.600 nan 8.360 nan 0.000 0.458 80 D N -0.249 120.191 120.400 0.067 0.000 2.117 80 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 80 D C 1.601 177.839 176.300 -0.103 0.000 0.987 80 D CA 0.972 54.950 54.000 -0.037 0.000 0.829 80 D CB -0.309 40.453 40.800 -0.063 0.000 0.961 80 D HN 0.236 nan 8.370 nan 0.000 0.460 81 F N 1.065 121.045 119.950 0.050 0.000 2.259 81 F HA 0.006 4.530 4.527 -0.004 0.000 0.298 81 F C 2.413 178.216 175.800 0.005 0.000 1.088 81 F CA 0.773 58.785 58.000 0.021 0.000 1.358 81 F CB -0.422 38.589 39.000 0.018 0.000 1.040 81 F HN -0.093 nan 8.300 nan 0.000 0.505 82 A N 0.540 123.466 122.820 0.176 0.000 1.873 82 A HA -0.165 4.152 4.320 -0.003 0.000 0.215 82 A C 2.351 179.965 177.584 0.051 0.000 1.186 82 A CA 2.361 54.453 52.037 0.091 0.000 0.616 82 A CB -1.234 17.805 19.000 0.065 0.000 0.823 82 A HN 0.282 nan 8.150 nan 0.000 0.442 83 K N -0.489 119.930 120.400 0.032 0.000 2.147 83 K HA 0.196 4.514 4.320 -0.003 0.000 0.205 83 K C 2.190 178.789 176.600 -0.003 0.000 1.049 83 K CA 1.878 58.168 56.287 0.006 0.000 0.936 83 K CB -1.258 31.237 32.500 -0.008 0.000 0.722 83 K HN 0.938 nan 8.250 nan 0.000 0.446 84 A N -1.029 121.786 122.820 -0.009 0.000 2.119 84 A HA 0.427 4.745 4.320 -0.003 0.000 0.216 84 A C 1.998 179.593 177.584 0.019 0.000 1.152 84 A CA 1.483 53.511 52.037 -0.015 0.000 0.708 84 A CB -0.202 18.761 19.000 -0.061 0.000 0.805 84 A HN 1.547 nan 8.150 nan 0.000 0.460 85 G N -2.625 106.196 108.800 0.035 0.000 2.198 85 G HA2 0.249 4.207 3.960 -0.003 0.000 0.156 85 G HA3 0.249 4.207 3.960 -0.003 0.000 0.156 85 G C 0.299 175.216 174.900 0.029 0.000 1.012 85 G CA -0.015 45.101 45.100 0.028 0.000 0.692 85 G HN 1.372 nan 8.290 nan 0.000 0.492 86 A N 0.367 123.222 122.820 0.060 0.000 2.511 86 A HA 0.510 4.828 4.320 -0.003 0.000 0.242 86 A C 1.119 178.689 177.584 -0.023 0.000 1.069 86 A CA 1.059 53.113 52.037 0.028 0.000 0.763 86 A CB 0.299 19.340 19.000 0.068 0.000 1.001 86 A HN 0.220 nan 8.150 nan 0.000 0.498 87 D N 1.185 121.536 120.400 -0.083 0.000 2.323 87 D HA 0.145 4.783 4.640 -0.003 0.000 0.218 87 D C 0.203 176.411 176.300 -0.154 0.000 0.973 87 D CA 1.120 55.047 54.000 -0.121 0.000 0.890 87 D CB 0.245 40.938 40.800 -0.179 0.000 1.011 87 D HN 0.575 nan 8.370 nan 0.000 0.499 88 I N 1.372 121.822 120.570 -0.202 0.000 2.465 88 I HA 0.339 4.507 4.170 -0.003 0.000 0.291 88 I C -0.568 175.471 176.117 -0.129 0.000 1.014 88 I CA -0.601 60.584 61.300 -0.191 0.000 1.093 88 I CB 2.655 40.460 38.000 -0.325 0.000 1.267 88 I HN -0.313 nan 8.210 nan 0.000 0.431 89 I N 5.146 125.663 120.570 -0.087 0.000 2.439 89 I HA 0.287 4.455 4.170 -0.003 0.000 0.285 89 I C -0.259 175.823 176.117 -0.059 0.000 1.021 89 I CA -0.273 60.979 61.300 -0.081 0.000 1.091 89 I CB 1.893 39.865 38.000 -0.047 0.000 1.242 89 I HN 0.586 nan 8.210 nan 0.000 0.439 90 S N 6.310 121.978 115.700 -0.053 0.000 2.472 90 S HA 0.859 5.327 4.470 -0.003 0.000 0.303 90 S C -0.490 174.110 174.600 0.000 0.000 1.099 90 S CA -0.649 57.529 58.200 -0.036 0.000 1.077 90 S CB 2.025 65.189 63.200 -0.060 0.000 1.031 90 S HN 0.477 nan 8.310 nan 0.000 0.487 91 V N -0.171 119.729 119.914 -0.023 0.000 2.914 91 V HA 0.616 4.733 4.120 -0.003 0.000 0.314 91 V C -0.493 175.570 176.094 -0.052 0.000 1.084 91 V CA -0.943 61.357 62.300 0.000 0.000 0.963 91 V CB 1.402 33.224 31.823 -0.002 0.000 1.025 91 V HN 1.021 nan 8.190 nan 0.000 0.432 92 H N 1.382 120.387 119.070 -0.110 0.000 2.562 92 H HA 0.345 4.900 4.556 -0.003 0.000 0.352 92 H C 0.980 176.291 175.328 -0.027 0.000 1.125 92 H CA 0.693 56.686 56.048 -0.091 0.000 1.379 92 H CB 2.411 32.020 29.762 -0.255 0.000 1.464 92 H HN 0.813 nan 8.280 nan 0.000 0.563 93 V N 0.350 120.314 119.914 0.083 0.000 3.354 93 V HA 0.072 4.190 4.120 -0.003 0.000 0.258 93 V C 0.424 176.599 176.094 0.135 0.000 1.159 93 V CA 0.264 62.639 62.300 0.126 0.000 1.125 93 V CB -0.201 31.691 31.823 0.115 0.000 0.774 93 V HN 0.481 nan 8.190 nan 0.000 0.464 94 E N 0.949 121.203 120.200 0.090 0.000 2.413 94 E HA 0.135 4.483 4.350 -0.003 0.000 0.263 94 E C 0.919 177.665 176.600 0.242 0.000 1.015 94 E CA 0.138 56.563 56.400 0.043 0.000 0.916 94 E CB 0.230 30.019 29.700 0.148 0.000 0.947 94 E HN 0.408 nan 8.360 nan 0.000 0.440 95 H N 1.653 120.826 119.070 0.171 0.000 2.521 95 H HA -0.086 4.468 4.556 -0.003 0.000 0.286 95 H C 1.221 176.617 175.328 0.114 0.000 1.034 95 H CA 1.392 57.527 56.048 0.144 0.000 1.278 95 H CB -0.356 29.497 29.762 0.153 0.000 1.386 95 H HN 0.602 nan 8.280 nan 0.000 0.567 96 N N -0.105 118.756 118.700 0.268 0.000 2.515 96 N HA 0.045 4.783 4.740 -0.003 0.000 0.185 96 N C 1.593 177.259 175.510 0.261 0.000 1.109 96 N CA 0.716 53.898 53.050 0.221 0.000 0.903 96 N CB 0.282 38.861 38.487 0.154 0.000 0.969 96 N HN 0.182 nan 8.380 nan 0.000 0.450 97 A N 0.951 123.920 122.820 0.248 0.000 1.982 97 A HA 0.216 4.534 4.320 -0.003 0.000 0.217 97 A C 0.936 178.508 177.584 -0.020 0.000 1.457 97 A CA 0.635 52.684 52.037 0.021 0.000 0.654 97 A CB -0.407 18.411 19.000 -0.304 0.000 1.150 97 A HN 0.349 nan 8.150 nan 0.000 0.509 98 S N -0.406 115.286 115.700 -0.013 0.000 2.622 98 S HA 0.462 4.930 4.470 -0.003 0.000 0.283 98 S C -2.133 172.391 174.600 -0.126 0.000 1.197 98 S CA -1.212 56.932 58.200 -0.093 0.000 1.146 98 S CB 1.318 64.495 63.200 -0.038 0.000 1.007 98 S HN 0.230 nan 8.310 nan 0.000 0.478 99 P HA -0.183 nan 4.420 nan 0.000 0.219 99 P C 0.036 177.105 177.300 -0.385 0.000 1.145 99 P CA 1.530 64.379 63.100 -0.420 0.000 0.813 99 P CB -0.379 30.982 31.700 -0.564 0.000 0.771 100 H N -2.451 116.649 119.070 0.050 0.000 2.439 100 H HA 0.242 4.796 4.556 -0.003 0.000 0.228 100 H C 1.064 176.447 175.328 0.091 0.000 1.423 100 H CA -0.811 55.273 56.048 0.061 0.000 1.386 100 H CB 0.175 29.962 29.762 0.043 0.000 1.641 100 H HN -0.100 nan 8.280 nan 0.000 0.508 101 L N 1.255 122.572 121.223 0.156 0.000 2.013 101 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 101 L C 2.581 179.543 176.870 0.154 0.000 1.073 101 L CA 2.003 56.931 54.840 0.147 0.000 0.753 101 L CB -0.761 41.401 42.059 0.171 0.000 0.890 101 L HN 0.600 nan 8.230 nan 0.000 0.432 102 H N -0.473 118.662 119.070 0.108 0.000 2.319 102 H HA -0.236 4.318 4.556 -0.004 0.000 0.297 102 H C 2.350 177.724 175.328 0.076 0.000 1.097 102 H CA 2.151 58.252 56.048 0.088 0.000 1.285 102 H CB 0.162 29.972 29.762 0.080 0.000 1.368 102 H HN 0.229 nan 8.280 nan 0.000 0.495 103 R N 0.411 121.041 120.500 0.217 0.000 2.081 103 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 103 R C 2.447 178.785 176.300 0.063 0.000 1.131 103 R CA 2.080 58.264 56.100 0.140 0.000 0.960 103 R CB -0.955 29.424 30.300 0.131 0.000 0.856 103 R HN 0.281 nan 8.270 nan 0.000 0.436 104 T N 1.139 115.745 114.554 0.085 0.000 2.746 104 T HA -0.055 4.293 4.350 -0.003 0.000 0.267 104 T C 1.735 176.441 174.700 0.010 0.000 1.039 104 T CA 1.510 63.644 62.100 0.057 0.000 1.142 104 T CB -0.169 68.744 68.868 0.074 0.000 0.866 104 T HN 0.144 nan 8.240 nan 0.000 0.444 105 L N 0.319 121.529 121.223 -0.023 0.000 2.093 105 L HA -0.086 4.251 4.340 -0.003 0.000 0.208 105 L C 2.846 179.669 176.870 -0.078 0.000 1.085 105 L CA 0.815 55.622 54.840 -0.054 0.000 0.755 105 L CB -0.672 41.339 42.059 -0.081 0.000 0.904 105 L HN 0.368 nan 8.230 nan 0.000 0.435 106 C N -0.761 118.467 119.300 -0.122 0.000 2.440 106 C HA -0.177 4.281 4.460 -0.003 0.000 0.278 106 C C 2.885 177.857 174.990 -0.030 0.000 1.295 106 C CA 0.767 59.730 59.018 -0.091 0.000 1.738 106 C CB -0.689 26.994 27.740 -0.096 0.000 1.987 106 C HN 0.557 nan 8.230 nan 0.000 0.492 107 Q N 0.482 120.276 119.800 -0.011 0.000 2.096 107 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 107 Q C 2.042 178.046 176.000 0.006 0.000 0.982 107 Q CA 1.686 57.492 55.803 0.005 0.000 0.850 107 Q CB -0.154 28.594 28.738 0.017 0.000 0.901 107 Q HN 0.674 nan 8.270 nan 0.000 0.422 108 I N 0.026 120.597 120.570 0.002 0.000 2.179 108 I HA -0.280 3.888 4.170 -0.003 0.000 0.242 108 I C 2.482 178.598 176.117 -0.001 0.000 1.088 108 I CA 1.222 62.525 61.300 0.004 0.000 1.357 108 I CB -0.144 37.855 38.000 -0.002 0.000 1.051 108 I HN 0.127 nan 8.210 nan 0.000 0.409 109 R N 0.503 120.998 120.500 -0.009 0.000 2.115 109 R HA -0.130 4.208 4.340 -0.003 0.000 0.230 109 R C 2.120 178.419 176.300 -0.002 0.000 1.111 109 R CA 1.064 57.160 56.100 -0.007 0.000 0.976 109 R CB -0.166 30.126 30.300 -0.013 0.000 0.870 109 R HN 0.400 nan 8.270 nan 0.000 0.445 110 E N 0.393 120.592 120.200 -0.001 0.000 2.153 110 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 110 E C 1.400 178.003 176.600 0.006 0.000 0.988 110 E CA 0.808 57.210 56.400 0.003 0.000 0.811 110 E CB 0.019 29.722 29.700 0.004 0.000 0.746 110 E HN 0.309 nan 8.360 nan 0.000 0.466 111 L N -0.367 120.861 121.223 0.007 0.000 2.610 111 L HA 0.060 4.397 4.340 -0.003 0.000 0.232 111 L C 1.326 178.201 176.870 0.008 0.000 1.149 111 L CA 0.437 55.283 54.840 0.010 0.000 0.872 111 L CB -0.032 42.037 42.059 0.018 0.000 0.992 111 L HN 0.298 nan 8.230 nan 0.000 0.447 112 G N -0.688 108.115 108.800 0.005 0.000 2.141 112 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.242 112 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.242 112 G C 0.186 175.085 174.900 -0.002 0.000 0.982 112 G CA -0.141 44.961 45.100 0.003 0.000 0.662 112 G HN 0.168 nan 8.290 nan 0.000 0.527 113 K N 0.005 120.403 120.400 -0.004 0.000 2.211 113 K HA 0.622 4.940 4.320 -0.003 0.000 0.237 113 K C 0.260 176.850 176.600 -0.017 0.000 1.002 113 K CA -0.852 55.426 56.287 -0.015 0.000 0.885 113 K CB 0.916 33.408 32.500 -0.012 0.000 1.136 113 K HN 0.067 nan 8.250 nan 0.000 0.448 114 K N 0.874 121.254 120.400 -0.033 0.000 2.234 114 K HA 0.400 4.718 4.320 -0.003 0.000 0.282 114 K C -0.331 176.254 176.600 -0.025 0.000 1.039 114 K CA -0.454 55.821 56.287 -0.021 0.000 0.928 114 K CB 1.339 33.823 32.500 -0.026 0.000 1.039 114 K HN 0.681 nan 8.250 nan 0.000 0.470 115 A N 2.160 124.976 122.820 -0.006 0.000 2.274 115 A HA 0.643 4.961 4.320 -0.003 0.000 0.309 115 A C 0.259 177.845 177.584 0.003 0.000 1.226 115 A CA -0.417 51.614 52.037 -0.009 0.000 0.853 115 A CB 0.862 19.853 19.000 -0.014 0.000 1.146 115 A HN 0.683 nan 8.150 nan 0.000 0.518 116 G N 0.288 109.083 108.800 -0.009 0.000 2.453 116 G HA2 0.700 4.658 3.960 -0.003 0.000 0.323 116 G HA3 0.700 4.658 3.960 -0.003 0.000 0.323 116 G C -0.501 174.382 174.900 -0.028 0.000 1.198 116 G CA 0.029 45.125 45.100 -0.006 0.000 0.959 116 G HN 1.402 nan 8.290 nan 0.000 0.482 117 A N 0.562 123.363 122.820 -0.032 0.000 2.342 117 A HA 0.794 5.111 4.320 -0.003 0.000 0.323 117 A C -0.759 176.749 177.584 -0.126 0.000 1.125 117 A CA -0.553 51.451 52.037 -0.055 0.000 0.785 117 A CB 1.842 20.839 19.000 -0.005 0.000 1.221 117 A HN 1.040 nan 8.150 nan 0.000 0.463 118 V N 2.480 122.249 119.914 -0.243 0.000 2.604 118 V HA 0.521 4.639 4.120 -0.003 0.000 0.305 118 V C -0.994 174.902 176.094 -0.330 0.000 1.043 118 V CA -0.515 61.539 62.300 -0.409 0.000 0.888 118 V CB 1.403 32.713 31.823 -0.855 0.000 0.995 118 V HN 0.719 nan 8.190 nan 0.000 0.429 119 L N 4.096 125.204 121.223 -0.192 0.000 2.333 119 L HA 0.537 4.875 4.340 -0.003 0.000 0.280 119 L C 0.275 177.134 176.870 -0.017 0.000 1.004 119 L CA -0.259 54.526 54.840 -0.092 0.000 0.820 119 L CB 1.443 43.458 42.059 -0.073 0.000 1.247 119 L HN 0.526 nan 8.230 nan 0.000 0.416 120 N N 3.978 122.724 118.700 0.076 0.000 2.340 120 N HA 0.114 4.852 4.740 -0.003 0.000 0.236 120 N C -1.631 173.871 175.510 -0.012 0.000 1.296 120 N CA -1.360 51.740 53.050 0.083 0.000 0.896 120 N CB 0.500 39.033 38.487 0.077 0.000 1.127 120 N HN 0.305 nan 8.380 nan 0.000 0.442 121 P HA -0.170 nan 4.420 nan 0.000 0.216 121 P C 1.088 178.347 177.300 -0.068 0.000 1.154 121 P CA 1.815 64.876 63.100 -0.066 0.000 0.865 121 P CB 0.107 31.758 31.700 -0.082 0.000 0.789 122 S N -3.114 112.546 115.700 -0.066 0.000 2.527 122 S HA 0.018 4.486 4.470 -0.003 0.000 0.222 122 S C 0.854 175.414 174.600 -0.068 0.000 0.985 122 S CA 0.287 58.449 58.200 -0.062 0.000 0.921 122 S CB -1.353 61.810 63.200 -0.061 0.000 0.772 122 S HN 0.014 nan 8.310 nan 0.000 0.529 123 T N 5.794 120.289 114.554 -0.099 0.000 2.814 123 T HA 0.365 4.713 4.350 -0.003 0.000 0.297 123 T C -2.355 172.306 174.700 -0.065 0.000 0.956 123 T CA -1.014 60.987 62.100 -0.165 0.000 1.123 123 T CB 1.087 69.784 68.868 -0.285 0.000 0.902 123 T HN 0.348 nan 8.240 nan 0.000 0.528 124 P HA 0.263 nan 4.420 nan 0.000 0.276 124 P C 0.556 177.965 177.300 0.181 0.000 1.252 124 P CA -0.581 62.589 63.100 0.116 0.000 0.802 124 P CB 1.043 32.837 31.700 0.157 0.000 1.035 125 L N 0.489 121.781 121.223 0.115 0.000 2.465 125 L HA -0.117 4.221 4.340 -0.003 0.000 0.224 125 L C 1.482 178.423 176.870 0.118 0.000 1.145 125 L CA 1.111 56.011 54.840 0.101 0.000 0.834 125 L CB -0.901 41.186 42.059 0.046 0.000 0.944 125 L HN 0.291 nan 8.230 nan 0.000 0.451 126 D N 0.265 120.743 120.400 0.130 0.000 2.190 126 D HA -0.222 4.416 4.640 -0.003 0.000 0.200 126 D C 1.775 178.104 176.300 0.048 0.000 0.992 126 D CA 1.385 55.418 54.000 0.055 0.000 0.854 126 D CB -0.200 40.608 40.800 0.014 0.000 0.936 126 D HN 0.210 nan 8.370 nan 0.000 0.462 127 F N 0.053 120.025 119.950 0.037 0.000 2.408 127 F HA -0.001 4.525 4.527 -0.002 0.000 0.300 127 F C 1.716 177.557 175.800 0.067 0.000 1.090 127 F CA 0.649 58.687 58.000 0.063 0.000 1.427 127 F CB -0.168 38.854 39.000 0.037 0.000 1.070 127 F HN 0.018 nan 8.300 nan 0.000 0.549 128 L N -0.931 120.396 121.223 0.173 0.000 2.640 128 L HA 0.078 4.415 4.340 -0.003 0.000 0.230 128 L C 2.046 178.918 176.870 0.003 0.000 1.123 128 L CA 0.061 54.958 54.840 0.095 0.000 0.900 128 L CB -0.204 41.893 42.059 0.063 0.000 1.146 128 L HN -0.057 nan 8.230 nan 0.000 0.484 129 E N 0.986 121.138 120.200 -0.079 0.000 2.118 129 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 129 E C 1.261 177.523 176.600 -0.564 0.000 0.992 129 E CA 1.996 58.181 56.400 -0.358 0.000 0.804 129 E CB -0.072 29.318 29.700 -0.518 0.000 0.741 129 E HN 0.547 nan 8.360 nan 0.000 0.458 130 Y N -1.438 118.891 120.300 0.049 0.000 2.467 130 Y HA 0.168 4.715 4.550 -0.004 0.000 0.250 130 Y C 1.449 177.414 175.900 0.107 0.000 1.155 130 Y CA 0.252 58.388 58.100 0.060 0.000 1.249 130 Y CB 1.072 39.555 38.460 0.039 0.000 1.146 130 Y HN 0.081 nan 8.280 nan 0.000 0.524 131 V N -3.995 116.025 119.914 0.177 0.000 3.528 131 V HA 0.103 4.220 4.120 -0.003 0.000 0.294 131 V C 1.564 177.705 176.094 0.079 0.000 1.404 131 V CA 0.056 62.452 62.300 0.160 0.000 1.065 131 V CB -0.203 31.711 31.823 0.151 0.000 0.904 131 V HN 0.326 nan 8.190 nan 0.000 0.435 132 L N 0.747 121.996 121.223 0.044 0.000 2.043 132 L HA -0.069 4.269 4.340 -0.003 0.000 0.212 132 L C 0.040 176.923 176.870 0.022 0.000 1.075 132 L CA 2.447 57.300 54.840 0.021 0.000 0.752 132 L CB -1.300 40.755 42.059 -0.007 0.000 0.891 132 L HN 0.388 nan 8.230 nan 0.000 0.432 133 P HA -0.128 nan 4.420 nan 0.000 0.223 133 P C 1.108 178.423 177.300 0.025 0.000 1.144 133 P CA 1.115 64.233 63.100 0.030 0.000 0.783 133 P CB -0.059 31.670 31.700 0.047 0.000 0.771 134 V N -5.830 114.097 119.914 0.021 0.000 3.214 134 V HA 0.283 4.401 4.120 -0.003 0.000 0.330 134 V C 0.094 176.181 176.094 -0.012 0.000 1.403 134 V CA -0.552 61.741 62.300 -0.012 0.000 1.143 134 V CB -1.222 30.555 31.823 -0.077 0.000 1.098 134 V HN -0.107 nan 8.190 nan 0.000 0.463 135 C N 1.973 121.279 119.300 0.009 0.000 2.285 135 C HA 0.480 4.938 4.460 -0.003 0.000 0.335 135 C C 1.399 176.411 174.990 0.037 0.000 1.267 135 C CA -0.316 58.715 59.018 0.021 0.000 1.762 135 C CB 0.477 28.235 27.740 0.029 0.000 2.365 135 C HN 0.553 nan 8.230 nan 0.000 0.527 136 D N 1.171 121.604 120.400 0.055 0.000 2.289 136 D HA 0.073 4.711 4.640 -0.003 0.000 0.207 136 D C 0.166 176.583 176.300 0.195 0.000 0.966 136 D CA 0.976 55.037 54.000 0.101 0.000 0.868 136 D CB 0.522 41.384 40.800 0.103 0.000 0.943 136 D HN 0.524 nan 8.370 nan 0.000 0.514 137 L N 0.335 121.656 121.223 0.163 0.000 2.505 137 L HA 0.307 4.645 4.340 -0.003 0.000 0.259 137 L C -2.046 174.893 176.870 0.115 0.000 0.952 137 L CA -0.658 54.315 54.840 0.222 0.000 0.840 137 L CB 2.496 44.693 42.059 0.230 0.000 1.358 137 L HN -0.337 nan 8.230 nan 0.000 0.409 138 I N 4.824 125.464 120.570 0.116 0.000 2.436 138 I HA 0.372 4.540 4.170 -0.003 0.000 0.289 138 I C -0.842 175.294 176.117 0.031 0.000 1.010 138 I CA -0.588 60.740 61.300 0.047 0.000 1.098 138 I CB 1.680 39.703 38.000 0.038 0.000 1.266 138 I HN 0.438 nan 8.210 nan 0.000 0.434 139 L N 7.897 129.094 121.223 -0.043 0.000 2.280 139 L HA 0.518 4.856 4.340 -0.003 0.000 0.287 139 L C -0.689 176.123 176.870 -0.096 0.000 1.023 139 L CA -0.122 54.669 54.840 -0.082 0.000 0.819 139 L CB 0.738 42.684 42.059 -0.189 0.000 1.212 139 L HN 0.234 nan 8.230 nan 0.000 0.420 140 I N 6.601 127.141 120.570 -0.050 0.000 2.291 140 I HA 0.226 4.394 4.170 -0.003 0.000 0.292 140 I C 0.140 176.234 176.117 -0.038 0.000 1.064 140 I CA -0.414 60.861 61.300 -0.041 0.000 1.269 140 I CB 0.875 38.866 38.000 -0.014 0.000 1.418 140 I HN 0.578 nan 8.210 nan 0.000 0.485 141 M N 5.281 124.859 119.600 -0.037 0.000 2.219 141 M HA 0.062 4.540 4.480 -0.003 0.000 0.353 141 M C 1.130 177.405 176.300 -0.043 0.000 1.304 141 M CA 0.321 55.618 55.300 -0.006 0.000 1.115 141 M CB 0.475 33.109 32.600 0.056 0.000 1.664 141 M HN 0.629 nan 8.290 nan 0.000 0.459 142 S N 1.465 117.137 115.700 -0.046 0.000 2.603 142 S HA 0.392 4.860 4.470 -0.003 0.000 0.232 142 S C 0.231 174.733 174.600 -0.164 0.000 1.016 142 S CA -0.426 57.671 58.200 -0.172 0.000 0.976 142 S CB -0.363 62.760 63.200 -0.129 0.000 0.921 142 S HN 0.601 nan 8.310 nan 0.000 0.516 143 V N -1.816 118.066 119.914 -0.054 0.000 3.160 143 V HA 0.645 4.763 4.120 -0.003 0.000 0.310 143 V C -0.916 175.174 176.094 -0.007 0.000 1.181 143 V CA -1.243 61.037 62.300 -0.034 0.000 1.047 143 V CB 1.445 33.275 31.823 0.011 0.000 1.068 143 V HN 0.148 nan 8.190 nan 0.000 0.441 151 S N -0.170 115.551 115.700 0.035 0.000 2.565 151 S HA 0.771 5.239 4.470 -0.003 0.000 0.274 151 S C 0.093 174.739 174.600 0.075 0.000 1.309 151 S CA -0.620 57.616 58.200 0.061 0.000 1.043 151 S CB 0.627 63.856 63.200 0.048 0.000 0.939 151 S HN 1.024 nan 8.310 nan 0.000 0.504 152 F N 2.538 122.467 119.950 -0.035 0.000 2.623 152 F HA 0.164 4.689 4.527 -0.004 0.000 0.386 152 F C 0.086 175.859 175.800 -0.046 0.000 1.068 152 F CA -0.406 57.564 58.000 -0.050 0.000 1.265 152 F CB -0.023 38.930 39.000 -0.078 0.000 1.026 152 F HN 0.502 nan 8.300 nan 0.000 0.568 153 I N 9.856 129.975 120.570 -0.752 0.000 2.291 153 I HA 0.131 4.299 4.170 -0.003 0.000 0.292 153 I C -1.324 174.355 176.117 -0.729 0.000 1.064 153 I CA -1.684 59.294 61.300 -0.536 0.000 1.269 153 I CB 1.021 38.791 38.000 -0.383 0.000 1.418 153 I HN 0.542 nan 8.210 nan 0.000 0.485 154 P HA -0.142 nan 4.420 nan 0.000 0.220 154 P C 0.927 178.161 177.300 -0.109 0.000 1.148 154 P CA 1.152 64.191 63.100 -0.101 0.000 0.803 154 P CB 0.297 32.017 31.700 0.033 0.000 0.782 155 E N -0.072 120.043 120.200 -0.143 0.000 2.401 155 E HA -0.099 4.249 4.350 -0.003 0.000 0.199 155 E C 1.803 178.340 176.600 -0.104 0.000 1.023 155 E CA 0.728 57.071 56.400 -0.096 0.000 0.859 155 E CB -0.920 28.729 29.700 -0.085 0.000 0.780 155 E HN 0.249 nan 8.360 nan 0.000 0.523 156 V N -1.935 117.872 119.914 -0.179 0.000 3.217 156 V HA -0.031 4.087 4.120 -0.003 0.000 0.264 156 V C 1.691 177.767 176.094 -0.029 0.000 1.135 156 V CA 0.723 62.949 62.300 -0.124 0.000 1.142 156 V CB -0.478 31.237 31.823 -0.180 0.000 0.754 156 V HN 0.179 nan 8.190 nan 0.000 0.484 157 L N 0.111 121.344 121.223 0.017 0.000 2.017 157 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 157 L C 0.334 177.222 176.870 0.031 0.000 1.073 157 L CA 1.925 56.803 54.840 0.063 0.000 0.745 157 L CB -1.903 40.208 42.059 0.087 0.000 0.894 157 L HN 0.348 nan 8.230 nan 0.000 0.432 158 P HA -0.215 nan 4.420 nan 0.000 0.216 158 P C 1.438 178.743 177.300 0.008 0.000 1.150 158 P CA 1.380 64.487 63.100 0.012 0.000 0.837 158 P CB 0.004 31.707 31.700 0.006 0.000 0.786 159 K N -0.251 120.150 120.400 0.001 0.000 2.032 159 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 159 K C 1.994 178.599 176.600 0.008 0.000 1.048 159 K CA 1.399 57.686 56.287 0.000 0.000 0.927 159 K CB -0.554 31.938 32.500 -0.013 0.000 0.712 159 K HN 0.068 nan 8.250 nan 0.000 0.441 160 I N 0.515 121.094 120.570 0.014 0.000 2.202 160 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 160 I C 2.458 178.586 176.117 0.018 0.000 1.091 160 I CA 1.173 62.485 61.300 0.020 0.000 1.368 160 I CB -0.193 37.826 38.000 0.032 0.000 1.058 160 I HN 0.139 nan 8.210 nan 0.000 0.410 161 R N 0.813 121.324 120.500 0.019 0.000 2.083 161 R HA -0.164 4.173 4.340 -0.003 0.000 0.237 161 R C 2.468 178.774 176.300 0.011 0.000 1.137 161 R CA 1.642 57.752 56.100 0.016 0.000 0.951 161 R CB -0.618 29.693 30.300 0.019 0.000 0.851 161 R HN 0.375 nan 8.270 nan 0.000 0.434 162 A N 1.206 124.032 122.820 0.010 0.000 1.933 162 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 162 A C 2.106 179.693 177.584 0.004 0.000 1.175 162 A CA 1.204 53.245 52.037 0.007 0.000 0.628 162 A CB -0.458 18.546 19.000 0.007 0.000 0.814 162 A HN 0.269 nan 8.150 nan 0.000 0.444 163 L N -0.388 120.839 121.223 0.007 0.000 2.093 163 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 163 L C 2.346 179.217 176.870 0.003 0.000 1.085 163 L CA 2.401 57.245 54.840 0.006 0.000 0.755 163 L CB -0.578 41.487 42.059 0.011 0.000 0.904 163 L HN 0.368 nan 8.230 nan 0.000 0.435 164 R N 0.201 120.704 120.500 0.005 0.000 2.083 164 R HA -0.169 4.169 4.340 -0.003 0.000 0.237 164 R C 2.329 178.626 176.300 -0.005 0.000 1.137 164 R CA 2.460 58.560 56.100 0.000 0.000 0.951 164 R CB -1.170 29.133 30.300 0.004 0.000 0.851 164 R HN 0.556 nan 8.270 nan 0.000 0.434 165 Q N 0.320 120.118 119.800 -0.003 0.000 2.084 165 Q HA -0.035 4.302 4.340 -0.003 0.000 0.202 165 Q C 2.321 178.315 176.000 -0.010 0.000 0.978 165 Q CA 2.000 57.800 55.803 -0.005 0.000 0.844 165 Q CB -0.638 28.099 28.738 -0.002 0.000 0.898 165 Q HN 0.610 nan 8.270 nan 0.000 0.426 166 M N -0.316 119.277 119.600 -0.011 0.000 2.108 166 M HA -0.174 4.304 4.480 -0.003 0.000 0.261 166 M C 2.547 178.835 176.300 -0.021 0.000 1.066 166 M CA 1.638 56.927 55.300 -0.019 0.000 1.107 166 M CB -0.408 32.180 32.600 -0.020 0.000 1.356 166 M HN 0.639 nan 8.290 nan 0.000 0.406 167 C N 0.291 119.581 119.300 -0.017 0.000 2.446 167 C HA -0.136 4.322 4.460 -0.003 0.000 0.277 167 C C 2.257 177.234 174.990 -0.023 0.000 1.275 167 C CA 0.774 59.780 59.018 -0.021 0.000 1.727 167 C CB -1.000 26.727 27.740 -0.021 0.000 2.010 167 C HN 0.541 nan 8.230 nan 0.000 0.486 168 D N 0.721 121.109 120.400 -0.020 0.000 2.097 168 D HA -0.122 4.516 4.640 -0.003 0.000 0.195 168 D C 2.051 178.340 176.300 -0.018 0.000 0.989 168 D CA 1.269 55.257 54.000 -0.020 0.000 0.827 168 D CB -0.532 40.258 40.800 -0.015 0.000 0.966 168 D HN 0.595 nan 8.370 nan 0.000 0.456 169 E N -0.026 120.165 120.200 -0.016 0.000 2.265 169 E HA -0.062 4.286 4.350 -0.003 0.000 0.196 169 E C 1.661 178.252 176.600 -0.016 0.000 0.996 169 E CA 0.500 56.891 56.400 -0.015 0.000 0.832 169 E CB 0.160 29.851 29.700 -0.015 0.000 0.756 169 E HN 0.141 nan 8.360 nan 0.000 0.491 170 R N -0.541 119.948 120.500 -0.019 0.000 2.362 170 R HA 0.099 4.437 4.340 -0.003 0.000 0.227 170 R C 0.650 176.940 176.300 -0.016 0.000 0.905 170 R CA 0.486 56.575 56.100 -0.018 0.000 1.067 170 R CB 0.933 31.221 30.300 -0.022 0.000 1.078 170 R HN 0.194 nan 8.270 nan 0.000 0.516 171 G N 1.940 110.728 108.800 -0.019 0.000 2.221 171 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.265 171 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.265 171 G C -0.043 174.841 174.900 -0.026 0.000 1.041 171 G CA 0.217 45.304 45.100 -0.021 0.000 0.807 171 G HN 0.172 nan 8.290 nan 0.000 0.502 172 L N -0.811 120.394 121.223 -0.029 0.000 2.334 172 L HA 0.713 5.051 4.340 -0.003 0.000 0.272 172 L C 0.122 176.961 176.870 -0.053 0.000 1.020 172 L CA -0.793 54.026 54.840 -0.035 0.000 0.812 172 L CB 1.885 43.929 42.059 -0.025 0.000 1.264 172 L HN 0.076 nan 8.230 nan 0.000 0.439 173 D N 1.466 121.821 120.400 -0.075 0.000 2.945 173 D HA 0.229 4.867 4.640 -0.003 0.000 0.340 173 D C -2.395 173.804 176.300 -0.169 0.000 1.240 173 D CA -1.106 52.821 54.000 -0.122 0.000 0.749 173 D CB 0.697 41.407 40.800 -0.149 0.000 1.217 173 D HN 0.128 nan 8.370 nan 0.000 0.514 174 P HA 0.053 nan 4.420 nan 0.000 0.270 174 P C 0.050 177.306 177.300 -0.074 0.000 1.223 174 P CA -0.279 62.788 63.100 -0.055 0.000 0.785 174 P CB 0.563 32.279 31.700 0.026 0.000 0.923 175 W N 1.254 122.604 121.300 0.083 0.000 2.314 175 W HA 0.104 4.762 4.660 -0.003 0.000 0.339 175 W C 0.633 177.191 176.519 0.065 0.000 1.293 175 W CA -0.047 57.364 57.345 0.110 0.000 1.288 175 W CB -0.276 29.329 29.460 0.241 0.000 1.186 175 W HN 0.158 nan 8.180 nan 0.000 0.566 176 I N 3.519 124.257 120.570 0.279 0.000 2.347 176 I HA 0.117 4.285 4.170 -0.003 0.000 0.283 176 I C 0.167 176.376 176.117 0.153 0.000 1.058 176 I CA -0.513 60.884 61.300 0.161 0.000 1.202 176 I CB 0.487 38.538 38.000 0.085 0.000 1.386 176 I HN 0.420 nan 8.210 nan 0.000 0.475 177 E N 5.507 125.784 120.200 0.129 0.000 2.242 177 E HA 0.614 4.962 4.350 -0.003 0.000 0.275 177 E C -1.345 175.258 176.600 0.005 0.000 1.002 177 E CA -0.607 55.828 56.400 0.058 0.000 0.841 177 E CB 1.842 31.590 29.700 0.080 0.000 1.109 177 E HN 0.292 nan 8.360 nan 0.000 0.394 178 V N 3.048 122.945 119.914 -0.027 0.000 2.789 178 V HA 0.361 4.479 4.120 -0.003 0.000 0.311 178 V C -0.957 175.106 176.094 -0.052 0.000 1.073 178 V CA -0.828 61.462 62.300 -0.017 0.000 0.921 178 V CB 2.038 33.879 31.823 0.029 0.000 1.009 178 V HN 0.724 nan 8.190 nan 0.000 0.426 179 D N 2.076 122.458 120.400 -0.029 0.000 2.855 179 D HA 0.668 5.306 4.640 -0.003 0.000 0.241 179 D C -0.365 175.956 176.300 0.036 0.000 1.277 179 D CA 0.349 54.328 54.000 -0.036 0.000 0.918 179 D CB 1.752 42.504 40.800 -0.080 0.000 1.462 179 D HN 1.055 nan 8.370 nan 0.000 0.559 180 G N 1.615 110.454 108.800 0.065 0.000 2.400 180 G HA2 0.511 4.469 3.960 -0.003 0.000 0.199 180 G HA3 0.511 4.469 3.960 -0.003 0.000 0.199 180 G C 0.553 175.548 174.900 0.158 0.000 1.383 180 G CA 0.056 45.210 45.100 0.091 0.000 1.117 180 G HN 1.258 nan 8.290 nan 0.000 0.621 181 G N -0.081 108.784 108.800 0.108 0.000 2.176 181 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.252 181 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.252 181 G C 0.423 175.356 174.900 0.056 0.000 1.024 181 G CA 0.680 45.846 45.100 0.110 0.000 0.755 181 G HN 1.346 nan 8.290 nan 0.000 0.507 182 L N -0.090 121.137 121.223 0.006 0.000 2.307 182 L HA 0.698 5.036 4.340 -0.003 0.000 0.282 182 L C 0.655 177.480 176.870 -0.076 0.000 1.051 182 L CA -0.598 54.190 54.840 -0.087 0.000 0.804 182 L CB 1.343 43.341 42.059 -0.102 0.000 1.197 182 L HN 0.317 nan 8.230 nan 0.000 0.431 183 K N 1.933 122.275 120.400 -0.098 0.000 2.499 183 K HA 0.480 4.798 4.320 -0.003 0.000 0.277 183 K C -2.530 174.036 176.600 -0.057 0.000 1.025 183 K CA -1.764 54.486 56.287 -0.062 0.000 0.900 183 K CB 1.081 33.560 32.500 -0.035 0.000 1.494 183 K HN -0.043 nan 8.250 nan 0.000 0.442 184 P HA -0.218 nan 4.420 nan 0.000 0.218 184 P C 0.738 178.062 177.300 0.039 0.000 1.148 184 P CA 1.517 64.614 63.100 -0.004 0.000 0.822 184 P CB -0.024 31.674 31.700 -0.003 0.000 0.784 185 N N -0.056 118.667 118.700 0.038 0.000 2.409 185 N HA -0.105 4.633 4.740 -0.003 0.000 0.179 185 N C 0.900 176.514 175.510 0.173 0.000 1.032 185 N CA 1.284 54.393 53.050 0.098 0.000 0.898 185 N CB -0.920 37.607 38.487 0.067 0.000 0.971 185 N HN 0.200 nan 8.380 nan 0.000 0.441 186 N N -1.323 117.365 118.700 -0.019 0.000 2.143 186 N HA 0.066 4.804 4.740 -0.003 0.000 0.222 186 N C 0.621 175.757 175.510 -0.622 0.000 1.264 186 N CA 0.050 52.907 53.050 -0.322 0.000 0.897 186 N CB -0.345 37.935 38.487 -0.346 0.000 1.092 186 N HN -0.101 nan 8.380 nan 0.000 0.516 187 T N 0.749 115.114 114.554 -0.316 0.000 2.881 187 T HA -0.076 4.272 4.350 -0.003 0.000 0.270 187 T C 1.349 175.872 174.700 -0.295 0.000 1.068 187 T CA 1.372 63.289 62.100 -0.305 0.000 1.131 187 T CB -0.387 68.393 68.868 -0.146 0.000 0.871 187 T HN 0.547 nan 8.240 nan 0.000 0.479 188 W N 2.071 123.297 121.300 -0.124 0.000 2.331 188 W HA -0.224 4.434 4.660 -0.003 0.000 0.291 188 W C 1.460 177.920 176.519 -0.097 0.000 1.214 188 W CA 0.796 58.085 57.345 -0.093 0.000 1.228 188 W CB -1.091 28.325 29.460 -0.074 0.000 1.135 188 W HN 0.382 nan 8.180 nan 0.000 0.537 189 Q N 1.169 120.323 119.800 -1.076 0.000 2.061 189 Q HA -0.186 4.152 4.340 -0.003 0.000 0.204 189 Q C 2.649 178.430 176.000 -0.365 0.000 0.984 189 Q CA 2.835 58.086 55.803 -0.920 0.000 0.846 189 Q CB -0.657 27.367 28.738 -1.189 0.000 0.902 189 Q HN 0.412 nan 8.270 nan 0.000 0.421 190 V N -1.996 117.710 119.914 -0.347 0.000 2.591 190 V HA -0.122 3.996 4.120 -0.003 0.000 0.249 190 V C 2.028 178.083 176.094 -0.065 0.000 1.053 190 V CA 1.009 63.222 62.300 -0.145 0.000 1.068 190 V CB -0.682 31.074 31.823 -0.112 0.000 0.689 190 V HN 0.224 nan 8.190 nan 0.000 0.462 191 L N 0.256 121.445 121.223 -0.057 0.000 2.017 191 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 191 L C 2.948 179.837 176.870 0.031 0.000 1.073 191 L CA 2.310 57.151 54.840 0.000 0.000 0.745 191 L CB -0.752 41.321 42.059 0.023 0.000 0.894 191 L HN 0.352 nan 8.230 nan 0.000 0.432 192 E N 0.113 120.351 120.200 0.063 0.000 2.153 192 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 192 E C 2.213 178.843 176.600 0.051 0.000 0.988 192 E CA 1.108 57.559 56.400 0.084 0.000 0.811 192 E CB -0.141 29.656 29.700 0.162 0.000 0.746 192 E HN 0.510 nan 8.360 nan 0.000 0.466 193 A N 0.086 122.923 122.820 0.028 0.000 2.066 193 A HA 0.083 4.401 4.320 -0.003 0.000 0.218 193 A C 1.851 179.448 177.584 0.021 0.000 1.157 193 A CA 1.355 53.406 52.037 0.024 0.000 0.670 193 A CB -0.067 18.944 19.000 0.019 0.000 0.804 193 A HN 0.385 nan 8.150 nan 0.000 0.453 194 G N -2.953 105.859 108.800 0.019 0.000 2.227 194 G HA2 0.259 4.217 3.960 -0.003 0.000 0.168 194 G HA3 0.259 4.217 3.960 -0.003 0.000 0.168 194 G C 0.288 175.201 174.900 0.021 0.000 1.006 194 G CA 0.043 45.153 45.100 0.017 0.000 0.684 194 G HN 1.358 nan 8.290 nan 0.000 0.489 195 A N 0.585 123.418 122.820 0.021 0.000 2.425 195 A HA 0.600 4.918 4.320 -0.003 0.000 0.249 195 A C 0.999 178.607 177.584 0.040 0.000 1.084 195 A CA 0.834 52.890 52.037 0.031 0.000 0.781 195 A CB 0.262 19.269 19.000 0.012 0.000 1.019 195 A HN 1.085 nan 8.150 nan 0.000 0.490 196 N N -0.186 118.567 118.700 0.089 0.000 2.143 196 N HA 0.379 5.117 4.740 -0.003 0.000 0.222 196 N C -0.456 175.134 175.510 0.133 0.000 1.264 196 N CA 0.534 53.662 53.050 0.130 0.000 0.897 196 N CB 0.737 39.322 38.487 0.164 0.000 1.092 196 N HN 0.710 nan 8.380 nan 0.000 0.516 197 A N 0.926 123.760 122.820 0.024 0.000 2.385 197 A HA 0.655 4.973 4.320 -0.003 0.000 0.290 197 A C -1.331 176.135 177.584 -0.198 0.000 1.094 197 A CA -0.624 51.269 52.037 -0.239 0.000 0.729 197 A CB 0.908 19.692 19.000 -0.360 0.000 1.194 197 A HN 0.142 nan 8.150 nan 0.000 0.442 198 I N 3.723 124.143 120.570 -0.250 0.000 2.355 198 I HA 0.287 4.455 4.170 -0.003 0.000 0.288 198 I C -0.199 175.796 176.117 -0.202 0.000 0.999 198 I CA -0.621 60.569 61.300 -0.183 0.000 1.163 198 I CB 1.201 39.108 38.000 -0.154 0.000 1.316 198 I HN 0.292 nan 8.210 nan 0.000 0.454 199 V N 5.814 125.612 119.914 -0.192 0.000 2.461 199 V HA 0.704 4.822 4.120 -0.003 0.000 0.275 199 V C 0.542 176.565 176.094 -0.119 0.000 1.047 199 V CA -0.361 61.816 62.300 -0.204 0.000 0.955 199 V CB 1.252 32.844 31.823 -0.385 0.000 0.988 199 V HN 0.890 nan 8.190 nan 0.000 0.471 200 A N 3.518 126.288 122.820 -0.084 0.000 2.449 200 A HA 0.889 5.207 4.320 -0.003 0.000 0.302 200 A C 0.438 178.024 177.584 0.004 0.000 1.048 200 A CA 0.128 52.134 52.037 -0.052 0.000 0.708 200 A CB 1.968 20.916 19.000 -0.087 0.000 1.274 200 A HN 0.862 nan 8.150 nan 0.000 0.410 201 G N 0.075 108.906 108.800 0.052 0.000 2.495 201 G HA2 0.284 4.242 3.960 -0.003 0.000 0.219 201 G HA3 0.284 4.242 3.960 -0.003 0.000 0.219 201 G C 1.594 176.591 174.900 0.162 0.000 1.875 201 G CA 1.102 46.294 45.100 0.153 0.000 0.757 201 G HN 1.376 nan 8.290 nan 0.000 0.682 202 S N 1.266 117.038 115.700 0.120 0.000 2.399 202 S HA 0.064 4.532 4.470 -0.003 0.000 0.231 202 S C 2.503 177.138 174.600 0.057 0.000 1.022 202 S CA 1.669 59.935 58.200 0.110 0.000 0.983 202 S CB -0.474 62.777 63.200 0.084 0.000 0.803 202 S HN 0.736 nan 8.310 nan 0.000 0.480 203 A N 1.148 123.978 122.820 0.016 0.000 1.972 203 A HA 0.088 4.406 4.320 -0.003 0.000 0.219 203 A C 2.315 179.858 177.584 -0.068 0.000 1.169 203 A CA 1.619 53.646 52.037 -0.017 0.000 0.635 203 A CB -0.781 18.200 19.000 -0.031 0.000 0.810 203 A HN 0.469 nan 8.150 nan 0.000 0.446 204 V N -1.989 117.828 119.914 -0.163 0.000 2.341 204 V HA -0.059 4.059 4.120 -0.003 0.000 0.240 204 V C 2.106 177.912 176.094 -0.480 0.000 1.035 204 V CA 1.439 63.506 62.300 -0.389 0.000 1.033 204 V CB -0.876 30.542 31.823 -0.675 0.000 0.678 204 V HN 0.513 nan 8.190 nan 0.000 0.464 205 F N 1.084 120.891 119.950 -0.238 0.000 2.407 205 F HA -0.008 4.517 4.527 -0.004 0.000 0.299 205 F C 2.046 177.886 175.800 0.067 0.000 1.097 205 F CA 0.837 58.710 58.000 -0.213 0.000 1.422 205 F CB -0.492 38.413 39.000 -0.158 0.000 1.067 205 F HN 0.226 nan 8.300 nan 0.000 0.539 206 N N 0.121 118.940 118.700 0.197 0.000 2.412 206 N HA 0.135 4.873 4.740 -0.003 0.000 0.184 206 N C 0.631 176.233 175.510 0.153 0.000 1.101 206 N CA 0.387 53.539 53.050 0.169 0.000 0.881 206 N CB -0.171 38.384 38.487 0.112 0.000 0.969 206 N HN 0.062 nan 8.380 nan 0.000 0.459 207 A N 1.950 124.867 122.820 0.161 0.000 2.386 207 A HA 0.262 4.580 4.320 -0.003 0.000 0.248 207 A C -0.816 176.855 177.584 0.146 0.000 1.082 207 A CA -0.857 51.259 52.037 0.133 0.000 0.789 207 A CB 0.330 19.394 19.000 0.107 0.000 1.025 207 A HN 0.028 nan 8.150 nan 0.000 0.490 208 P HA -0.053 nan 4.420 nan 0.000 0.225 208 P C -0.079 177.210 177.300 -0.019 0.000 1.156 208 P CA 0.892 64.005 63.100 0.021 0.000 0.787 208 P CB 0.185 31.892 31.700 0.012 0.000 0.802 209 N N -0.864 117.848 118.700 0.020 0.000 2.519 209 N HA 0.058 4.796 4.740 -0.003 0.000 0.286 209 N C 0.305 175.877 175.510 0.104 0.000 1.079 209 N CA -0.384 52.664 53.050 -0.002 0.000 0.878 209 N CB 0.973 39.455 38.487 -0.009 0.000 1.375 209 N HN -0.295 nan 8.380 nan 0.000 0.514 210 Y N 2.054 122.314 120.300 -0.065 0.000 2.242 210 Y HA -0.021 4.527 4.550 -0.004 0.000 0.291 210 Y C 2.344 178.184 175.900 -0.100 0.000 1.137 210 Y CA 1.295 59.328 58.100 -0.112 0.000 1.181 210 Y CB -0.936 37.443 38.460 -0.134 0.000 0.989 210 Y HN 0.705 nan 8.280 nan 0.000 0.527 211 A N 0.086 122.959 122.820 0.089 0.000 1.933 211 A HA -0.180 4.137 4.320 -0.003 0.000 0.218 211 A C 2.200 179.787 177.584 0.006 0.000 1.175 211 A CA 1.626 53.679 52.037 0.027 0.000 0.628 211 A CB -0.533 18.476 19.000 0.015 0.000 0.814 211 A HN 0.466 nan 8.150 nan 0.000 0.444 212 E N -0.384 119.823 120.200 0.012 0.000 2.072 212 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 212 E C 2.373 178.968 176.600 -0.008 0.000 0.985 212 E CA 0.946 57.347 56.400 0.001 0.000 0.801 212 E CB -0.247 29.456 29.700 0.005 0.000 0.750 212 E HN 0.613 nan 8.360 nan 0.000 0.452 213 A N 1.526 124.343 122.820 -0.006 0.000 1.898 213 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 213 A C 2.152 179.697 177.584 -0.065 0.000 1.181 213 A CA 0.852 52.869 52.037 -0.034 0.000 0.620 213 A CB -0.378 18.595 19.000 -0.045 0.000 0.819 213 A HN 0.104 nan 8.150 nan 0.000 0.442 214 I N 0.011 120.533 120.570 -0.079 0.000 2.179 214 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 214 I C 2.952 179.026 176.117 -0.071 0.000 1.088 214 I CA 1.621 62.863 61.300 -0.098 0.000 1.357 214 I CB -1.437 36.502 38.000 -0.101 0.000 1.051 214 I HN 0.377 nan 8.210 nan 0.000 0.409 215 A N 0.871 123.663 122.820 -0.047 0.000 1.972 215 A HA -0.081 4.237 4.320 -0.003 0.000 0.219 215 A C 2.478 180.043 177.584 -0.031 0.000 1.169 215 A CA 1.695 53.710 52.037 -0.036 0.000 0.635 215 A CB -1.257 17.729 19.000 -0.023 0.000 0.810 215 A HN 0.447 nan 8.150 nan 0.000 0.446 216 G N -0.543 108.240 108.800 -0.028 0.000 2.442 216 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.219 216 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.219 216 G C 1.486 176.373 174.900 -0.021 0.000 1.141 216 G CA 1.310 46.398 45.100 -0.019 0.000 0.763 216 G HN 0.322 nan 8.290 nan 0.000 0.554 217 V N 0.384 120.272 119.914 -0.044 0.000 2.323 217 V HA -0.080 4.038 4.120 -0.003 0.000 0.244 217 V C 2.741 178.805 176.094 -0.051 0.000 1.041 217 V CA 1.905 64.172 62.300 -0.056 0.000 1.025 217 V CB -0.476 31.294 31.823 -0.088 0.000 0.656 217 V HN 0.361 nan 8.190 nan 0.000 0.451 218 R N 0.661 121.126 120.500 -0.058 0.000 2.096 218 R HA -0.161 4.177 4.340 -0.003 0.000 0.240 218 R C 1.302 177.587 176.300 -0.025 0.000 1.139 218 R CA 1.908 57.976 56.100 -0.053 0.000 0.952 218 R CB -0.129 30.138 30.300 -0.056 0.000 0.854 218 R HN 0.504 nan 8.270 nan 0.000 0.436 219 N N 0.432 119.123 118.700 -0.015 0.000 2.279 219 N HA -0.009 4.729 4.740 -0.003 0.000 0.226 219 N C -0.590 174.930 175.510 0.016 0.000 1.126 219 N CA 0.044 53.093 53.050 -0.002 0.000 0.846 219 N CB 1.006 39.488 38.487 -0.009 0.000 1.050 219 N HN 0.031 nan 8.380 nan 0.000 0.502 220 S N 1.341 117.063 115.700 0.037 0.000 2.552 220 S HA 0.072 4.540 4.470 -0.003 0.000 0.289 220 S C -0.055 174.622 174.600 0.128 0.000 1.304 220 S CA 0.283 58.540 58.200 0.095 0.000 1.063 220 S CB 0.319 63.594 63.200 0.124 0.000 0.848 220 S HN 0.021 nan 8.310 nan 0.000 0.499 221 K N 3.252 123.691 120.400 0.066 0.000 2.422 221 K HA 0.282 4.600 4.320 -0.003 0.000 0.251 221 K C -0.373 175.962 176.600 -0.441 0.000 0.933 221 K CA -0.792 55.446 56.287 -0.083 0.000 0.798 221 K CB 1.549 33.988 32.500 -0.102 0.000 1.238 221 K HN 0.699 nan 8.250 nan 0.000 0.428 222 R N 2.737 122.760 120.500 -0.794 0.000 2.484 222 R HA 0.111 4.449 4.340 -0.003 0.000 0.293 222 R C -1.777 174.103 176.300 -0.700 0.000 1.023 222 R CA -0.771 54.458 56.100 -1.451 0.000 1.037 222 R CB 0.032 29.518 30.300 -1.356 0.000 0.951 222 R HN 0.333 nan 8.270 nan 0.000 0.418 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 62.928 63.100 -0.287 0.000 0.800 223 P CB 0.000 31.587 31.700 -0.188 0.000 0.726