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 3o4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 2 D N 1.619 122.003 120.400 -0.027 0.000 2.492 2 D HA 0.273 4.913 4.640 0.000 0.000 0.248 2 D C -1.952 174.333 176.300 -0.024 0.000 1.101 2 D CA -1.386 52.597 54.000 -0.028 0.000 0.840 2 D CB 1.744 42.520 40.800 -0.040 0.000 1.209 2 D HN 0.017 nan 8.370 nan 0.000 0.524 3 P HA -0.090 nan 4.420 nan 0.000 0.217 3 P C -1.768 175.524 177.300 -0.014 0.000 1.162 3 P CA 1.124 64.216 63.100 -0.013 0.000 0.901 3 P CB -1.026 30.667 31.700 -0.012 0.000 0.793 4 P HA 0.201 nan 4.420 nan 0.000 0.270 4 P C -0.726 176.562 177.300 -0.019 0.000 1.242 4 P CA 0.174 63.263 63.100 -0.019 0.000 0.768 4 P CB 0.580 32.265 31.700 -0.025 0.000 0.820 5 A N 3.371 126.188 122.820 -0.006 0.000 2.401 5 A HA 0.351 4.672 4.320 0.000 0.000 0.259 5 A C 0.201 177.786 177.584 0.002 0.000 1.103 5 A CA -0.405 51.636 52.037 0.007 0.000 0.789 5 A CB 0.065 19.077 19.000 0.020 0.000 1.035 5 A HN 0.734 nan 8.150 nan 0.000 0.491 6 c N 2.264 120.868 118.600 0.006 0.000 2.493 6 c HA 0.860 5.430 4.570 0.000 0.000 0.326 6 c C 0.741 174.836 174.090 0.009 0.000 1.200 6 c CA 0.931 57.256 56.329 -0.006 0.000 1.739 6 c CB 0.132 42.619 42.510 -0.039 0.000 2.300 6 c HN 2.480 nan 8.230 nan 0.000 0.500 7 G N 3.907 112.699 108.800 -0.014 0.000 2.856 7 G HA2 -0.076 3.884 3.960 0.000 0.000 0.674 7 G HA3 -0.076 3.884 3.960 0.000 0.000 0.674 7 G C -0.499 174.388 174.900 -0.022 0.000 1.519 7 G CA -0.165 44.919 45.100 -0.027 0.000 0.940 7 G HN 1.245 nan 8.290 nan 0.000 0.564 8 S N 0.353 116.027 115.700 -0.044 0.000 2.420 8 S HA 0.634 5.104 4.470 0.000 0.000 0.313 8 S C 0.461 175.018 174.600 -0.072 0.000 1.079 8 S CA -0.372 57.800 58.200 -0.045 0.000 1.104 8 S CB 0.499 63.669 63.200 -0.050 0.000 0.969 8 S HN 0.591 nan 8.310 nan 0.000 0.471 9 I N 2.743 123.285 120.570 -0.047 0.000 2.509 9 I HA 0.346 4.516 4.170 0.000 0.000 0.293 9 I C -0.397 175.693 176.117 -0.044 0.000 1.020 9 I CA -1.099 60.167 61.300 -0.056 0.000 1.088 9 I CB 1.962 39.976 38.000 0.023 0.000 1.267 9 I HN 0.203 nan 8.210 nan 0.000 0.430 10 V N 7.789 127.627 119.914 -0.127 0.000 2.415 10 V HA 0.126 4.247 4.120 0.000 0.000 0.267 10 V C -2.043 174.145 176.094 0.157 0.000 1.042 10 V CA -1.287 60.978 62.300 -0.058 0.000 1.000 10 V CB 0.088 31.739 31.823 -0.287 0.000 1.015 10 V HN 0.558 nan 8.190 nan 0.000 0.478 11 P HA 0.153 nan 4.420 nan 0.000 0.268 11 P C 0.842 178.205 177.300 0.105 0.000 1.208 11 P CA -0.131 63.042 63.100 0.122 0.000 0.777 11 P CB 0.587 32.318 31.700 0.052 0.000 0.875 12 R N 1.695 122.189 120.500 -0.010 0.000 2.113 12 R HA -0.203 4.137 4.340 0.000 0.000 0.244 12 R C 2.099 178.049 176.300 -0.583 0.000 1.142 12 R CA 1.477 57.325 56.100 -0.420 0.000 0.953 12 R CB -0.408 29.726 30.300 -0.276 0.000 0.860 12 R HN 0.427 nan 8.270 nan 0.000 0.438 13 R N 0.837 121.181 120.500 -0.261 0.000 2.091 13 R HA -0.171 4.169 4.340 0.000 0.000 0.238 13 R C 2.052 178.272 176.300 -0.133 0.000 1.136 13 R CA 1.383 57.369 56.100 -0.190 0.000 0.959 13 R CB -0.515 29.730 30.300 -0.092 0.000 0.856 13 R HN 0.492 nan 8.270 nan 0.000 0.437 14 E N 0.375 120.548 120.200 -0.046 0.000 2.106 14 E HA -0.135 4.215 4.350 0.000 0.000 0.192 14 E C 1.212 177.916 176.600 0.174 0.000 0.984 14 E CA 0.953 57.394 56.400 0.068 0.000 0.806 14 E CB -0.002 29.766 29.700 0.114 0.000 0.750 14 E HN 0.535 nan 8.360 nan 0.000 0.458 15 W N 0.145 121.513 121.300 0.113 0.000 3.400 15 W HA 0.341 5.001 4.660 0.000 0.000 0.347 15 W C -0.621 175.940 176.519 0.070 0.000 1.218 15 W CA -0.433 56.989 57.345 0.130 0.000 1.837 15 W CB -0.346 29.246 29.460 0.220 0.000 1.067 15 W HN -0.080 nan 8.180 nan 0.000 0.701 16 R N 0.745 121.189 120.500 -0.094 0.000 3.264 16 R HA -0.167 4.173 4.340 0.000 0.000 0.251 16 R C 0.378 176.486 176.300 -0.321 0.000 0.971 16 R CA 0.720 56.729 56.100 -0.151 0.000 0.658 16 R CB -2.054 28.249 30.300 0.005 0.000 1.095 16 R HN 0.294 nan 8.270 nan 0.000 0.443 17 A N 0.740 123.053 122.820 -0.845 0.000 2.407 17 A HA 0.460 4.780 4.320 0.000 0.000 0.248 17 A C 0.679 178.025 177.584 -0.396 0.000 1.082 17 A CA -0.397 51.037 52.037 -1.004 0.000 0.785 17 A CB 0.434 18.420 19.000 -1.691 0.000 1.020 17 A HN 0.326 nan 8.150 nan 0.000 0.489 18 L N 1.343 122.451 121.223 -0.193 0.000 2.436 18 L HA 0.389 4.729 4.340 0.000 0.000 0.265 18 L C 1.143 177.958 176.870 -0.092 0.000 1.168 18 L CA -0.359 54.428 54.840 -0.089 0.000 0.815 18 L CB 0.680 42.733 42.059 -0.011 0.000 1.109 18 L HN 0.833 nan 8.230 nan 0.000 0.462 19 A N 2.178 124.959 122.820 -0.065 0.000 2.498 19 A HA 0.210 4.531 4.320 0.000 0.000 0.239 19 A C 0.324 177.898 177.584 -0.016 0.000 1.068 19 A CA 0.016 52.023 52.037 -0.050 0.000 0.766 19 A CB 0.359 19.337 19.000 -0.036 0.000 1.003 19 A HN 0.664 nan 8.150 nan 0.000 0.497 20 S N 0.450 116.144 115.700 -0.009 0.000 2.584 20 S HA 0.305 4.775 4.470 0.000 0.000 0.273 20 S C 0.474 175.083 174.600 0.016 0.000 1.311 20 S CA -0.412 57.799 58.200 0.018 0.000 1.034 20 S CB 0.442 63.654 63.200 0.020 0.000 0.939 20 S HN 0.627 nan 8.310 nan 0.000 0.513 21 E N 1.775 121.991 120.200 0.028 0.000 2.562 21 E HA 0.169 4.519 4.350 0.000 0.000 0.214 21 E C -0.100 176.511 176.600 0.019 0.000 0.979 21 E CA -0.041 56.372 56.400 0.022 0.000 1.002 21 E CB 0.034 29.750 29.700 0.027 0.000 1.048 21 E HN 0.583 nan 8.360 nan 0.000 0.488 22 c N 1.449 120.061 118.600 0.020 0.000 2.662 22 c HA 0.260 4.830 4.570 0.000 0.000 0.420 22 c C 1.690 175.784 174.090 0.006 0.000 1.314 22 c CA -0.296 56.038 56.329 0.009 0.000 1.963 22 c CB 0.508 43.021 42.510 0.005 0.000 2.686 22 c HN 0.279 nan 8.230 nan 0.000 0.609 23 R N 0.333 120.834 120.500 0.002 0.000 2.568 23 R HA 0.137 4.478 4.340 0.000 0.000 0.254 23 R C -0.004 176.298 176.300 0.004 0.000 0.925 23 R CA -0.032 56.071 56.100 0.004 0.000 1.025 23 R CB -0.064 30.238 30.300 0.004 0.000 1.428 23 R HN 0.750 nan 8.270 nan 0.000 0.573 24 E N 2.056 122.255 120.200 -0.002 0.000 2.324 24 E HA 0.104 4.454 4.350 0.000 0.000 0.271 24 E C -0.232 176.374 176.600 0.010 0.000 1.028 24 E CA 0.269 56.669 56.400 -0.001 0.000 0.890 24 E CB 0.746 30.438 29.700 -0.013 0.000 1.004 24 E HN -0.054 nan 8.360 nan 0.000 0.431 25 R N 2.642 123.153 120.500 0.019 0.000 2.573 25 R HA 0.454 4.794 4.340 0.000 0.000 0.272 25 R C -0.141 176.185 176.300 0.043 0.000 1.009 25 R CA -0.788 55.332 56.100 0.034 0.000 1.059 25 R CB 0.907 31.228 30.300 0.035 0.000 1.112 25 R HN 0.360 nan 8.270 nan 0.000 0.517 26 L N 0.432 121.693 121.223 0.065 0.000 2.399 26 L HA 0.313 4.653 4.340 0.000 0.000 0.265 26 L C 0.165 177.077 176.870 0.071 0.000 1.089 26 L CA -0.455 54.433 54.840 0.080 0.000 0.802 26 L CB 1.720 43.851 42.059 0.120 0.000 1.180 26 L HN 0.560 nan 8.230 nan 0.000 0.454 27 T N 2.001 116.595 114.554 0.067 0.000 2.733 27 T HA 0.331 4.681 4.350 0.000 0.000 0.294 27 T C 0.033 174.766 174.700 0.055 0.000 0.956 27 T CA -0.476 61.655 62.100 0.051 0.000 0.987 27 T CB 0.310 69.202 68.868 0.040 0.000 0.920 27 T HN 0.385 nan 8.240 nan 0.000 0.470 28 R N 3.997 124.523 120.500 0.044 0.000 2.390 28 R HA 0.372 4.713 4.340 0.000 0.000 0.291 28 R C -1.826 174.483 176.300 0.014 0.000 1.070 28 R CA -1.299 54.819 56.100 0.030 0.000 1.014 28 R CB 0.428 30.738 30.300 0.017 0.000 1.007 28 R HN 0.469 nan 8.270 nan 0.000 0.466 29 P HA 0.188 nan 4.420 nan 0.000 0.282 29 P C -0.810 176.508 177.300 0.030 0.000 1.259 29 P CA -0.508 62.593 63.100 0.002 0.000 0.826 29 P CB 1.196 32.886 31.700 -0.017 0.000 1.064 30 V N 3.079 123.025 119.914 0.052 0.000 2.509 30 V HA 0.225 4.345 4.120 0.000 0.000 0.284 30 V C 2.078 178.213 176.094 0.069 0.000 1.047 30 V CA -0.221 62.137 62.300 0.097 0.000 0.952 30 V CB 1.096 33.024 31.823 0.175 0.000 0.988 30 V HN 0.669 nan 8.190 nan 0.000 0.469 31 R N 2.640 123.144 120.500 0.006 0.000 2.140 31 R HA 0.089 4.429 4.340 0.000 0.000 0.213 31 R C -0.341 175.822 176.300 -0.229 0.000 1.059 31 R CA 0.675 56.655 56.100 -0.200 0.000 1.000 31 R CB 0.230 30.234 30.300 -0.494 0.000 0.910 31 R HN 0.656 nan 8.270 nan 0.000 0.455 32 Y N -0.861 119.620 120.300 0.302 0.000 2.487 32 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 32 Y C -0.536 175.568 175.900 0.340 0.000 1.076 32 Y CA -1.071 57.249 58.100 0.366 0.000 1.115 32 Y CB 2.190 40.946 38.460 0.493 0.000 1.235 32 Y HN -0.363 nan 8.280 nan 0.000 0.468 33 V N 2.972 123.189 119.914 0.505 0.000 2.482 33 V HA 0.374 4.494 4.120 0.000 0.000 0.295 33 V C -1.001 175.280 176.094 0.312 0.000 1.026 33 V CA -0.904 61.616 62.300 0.367 0.000 0.856 33 V CB 1.669 33.693 31.823 0.334 0.000 1.001 33 V HN 0.534 nan 8.190 nan 0.000 0.424 34 V N 5.787 125.843 119.914 0.237 0.000 2.350 34 V HA 0.380 4.500 4.120 0.000 0.000 0.276 34 V C 0.081 176.257 176.094 0.136 0.000 1.028 34 V CA -0.583 61.818 62.300 0.168 0.000 0.860 34 V CB 1.692 33.620 31.823 0.176 0.000 0.990 34 V HN 0.604 nan 8.190 nan 0.000 0.453 35 V N 5.616 125.633 119.914 0.171 0.000 2.461 35 V HA 0.554 4.674 4.120 0.000 0.000 0.275 35 V C 0.498 176.694 176.094 0.171 0.000 1.047 35 V CA 0.108 62.518 62.300 0.183 0.000 0.955 35 V CB 1.360 33.287 31.823 0.174 0.000 0.988 35 V HN 1.063 nan 8.190 nan 0.000 0.471 36 S N 3.784 119.587 115.700 0.172 0.000 2.740 36 S HA 0.792 5.263 4.470 0.000 0.000 0.300 36 S C -0.949 173.839 174.600 0.313 0.000 1.147 36 S CA -0.823 57.510 58.200 0.221 0.000 0.871 36 S CB 2.349 65.636 63.200 0.145 0.000 1.173 36 S HN 0.945 nan 8.310 nan 0.000 0.510 37 H N -1.385 117.809 119.070 0.207 0.000 2.747 37 H HA 0.561 5.117 4.556 0.000 0.000 0.371 37 H C 0.645 176.074 175.328 0.168 0.000 1.161 37 H CA -0.204 55.992 56.048 0.246 0.000 1.167 37 H CB 0.771 30.745 29.762 0.354 0.000 1.732 37 H HN 0.750 nan 8.280 nan 0.000 0.544 38 T N -1.592 112.976 114.554 0.022 0.000 3.023 38 T HA 0.194 4.544 4.350 0.000 0.000 0.266 38 T C 1.423 175.969 174.700 -0.257 0.000 1.093 38 T CA 0.973 63.056 62.100 -0.029 0.000 1.129 38 T CB -0.552 68.299 68.868 -0.028 0.000 0.899 38 T HN 1.383 nan 8.240 nan 0.000 0.491 39 A N 0.204 122.625 122.820 -0.666 0.000 2.899 39 A HA 0.026 4.346 4.320 0.000 0.000 0.257 39 A C 0.986 178.378 177.584 -0.319 0.000 1.335 39 A CA 1.180 52.806 52.037 -0.685 0.000 0.924 39 A CB -2.183 16.501 19.000 -0.526 0.000 1.105 39 A HN 1.184 nan 8.150 nan 0.000 0.765 40 G N -1.111 107.539 108.800 -0.251 0.000 2.890 40 G HA2 0.599 4.559 3.960 0.000 0.000 0.189 40 G HA3 0.599 4.559 3.960 0.000 0.000 0.189 40 G C 0.166 174.962 174.900 -0.172 0.000 1.342 40 G CA 0.341 45.325 45.100 -0.193 0.000 1.026 40 G HN 0.884 nan 8.290 nan 0.000 0.579 41 S N -0.061 115.542 115.700 -0.162 0.000 2.576 41 S HA 0.383 4.853 4.470 0.000 0.000 0.276 41 S C -0.078 174.442 174.600 -0.133 0.000 1.339 41 S CA -0.337 57.752 58.200 -0.185 0.000 1.039 41 S CB 0.610 63.692 63.200 -0.196 0.000 0.902 41 S HN 0.772 nan 8.310 nan 0.000 0.516 42 H N -1.351 117.664 119.070 -0.092 0.000 2.508 42 H HA 0.764 5.321 4.556 0.000 0.000 0.344 42 H C -0.228 175.084 175.328 -0.027 0.000 1.192 42 H CA -1.279 54.743 56.048 -0.043 0.000 1.290 42 H CB 0.470 30.220 29.762 -0.020 0.000 1.571 42 H HN 0.717 nan 8.280 nan 0.000 0.555 43 c N 1.436 120.146 118.600 0.183 0.000 2.880 43 c HA 0.468 5.038 4.570 0.000 0.000 0.320 43 c C -0.649 173.529 174.090 0.147 0.000 1.176 43 c CA -0.734 55.653 56.329 0.098 0.000 1.390 43 c CB 1.403 43.908 42.510 -0.008 0.000 1.846 43 c HN 1.038 nan 8.230 nan 0.000 0.478 44 D N 0.529 121.007 120.400 0.130 0.000 2.571 44 D HA 0.292 4.932 4.640 0.000 0.000 0.239 44 D C 0.286 176.639 176.300 0.088 0.000 1.267 44 D CA 0.162 54.231 54.000 0.115 0.000 0.823 44 D CB 0.245 41.113 40.800 0.113 0.000 1.056 44 D HN 0.965 nan 8.370 nan 0.000 0.494 45 T N -4.371 110.231 114.554 0.081 0.000 2.903 45 T HA 0.481 4.831 4.350 0.000 0.000 0.299 45 T C -2.422 172.337 174.700 0.098 0.000 1.093 45 T CA -1.927 60.219 62.100 0.077 0.000 1.002 45 T CB 2.571 71.474 68.868 0.058 0.000 1.127 45 T HN -0.419 nan 8.240 nan 0.000 0.488 46 P HA -0.037 nan 4.420 nan 0.000 0.217 46 P C 1.512 178.902 177.300 0.151 0.000 1.148 46 P CA 1.570 64.766 63.100 0.161 0.000 0.828 46 P CB -0.088 31.681 31.700 0.116 0.000 0.783 47 A N -0.294 122.583 122.820 0.095 0.000 1.898 47 A HA -0.120 4.200 4.320 0.000 0.000 0.214 47 A C 2.331 179.941 177.584 0.044 0.000 1.183 47 A CA 1.906 53.988 52.037 0.075 0.000 0.622 47 A CB -1.449 17.584 19.000 0.055 0.000 0.824 47 A HN 0.302 nan 8.150 nan 0.000 0.444 48 S N -0.885 114.831 115.700 0.028 0.000 2.402 48 S HA -0.173 4.297 4.470 0.000 0.000 0.229 48 S C 1.847 176.413 174.600 -0.057 0.000 1.021 48 S CA 1.360 59.555 58.200 -0.008 0.000 0.974 48 S CB -1.128 62.070 63.200 -0.003 0.000 0.800 48 S HN 0.538 nan 8.310 nan 0.000 0.484 49 c N 1.787 120.351 118.600 -0.060 0.000 2.464 49 c HA 0.420 4.990 4.570 0.000 0.000 0.278 49 c C 3.200 176.997 174.090 -0.489 0.000 1.375 49 c CA 0.230 56.413 56.329 -0.244 0.000 1.761 49 c CB -1.527 40.898 42.510 -0.142 0.000 1.944 49 c HN 0.755 nan 8.230 nan 0.000 0.509 50 A N -0.057 122.664 122.820 -0.165 0.000 1.968 50 A HA -0.184 4.136 4.320 0.000 0.000 0.217 50 A C 2.076 179.638 177.584 -0.037 0.000 1.169 50 A CA 1.714 53.730 52.037 -0.035 0.000 0.638 50 A CB -0.488 18.661 19.000 0.249 0.000 0.812 50 A HN 0.546 nan 8.150 nan 0.000 0.446 51 Q N -0.533 119.242 119.800 -0.042 0.000 2.083 51 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 51 Q C 2.144 178.097 176.000 -0.079 0.000 0.969 51 Q CA 2.108 57.900 55.803 -0.018 0.000 0.838 51 Q CB -0.343 28.387 28.738 -0.015 0.000 0.900 51 Q HN 0.590 nan 8.270 nan 0.000 0.436 52 Q N -0.457 119.245 119.800 -0.163 0.000 2.119 52 Q HA 0.032 4.373 4.340 0.000 0.000 0.201 52 Q C 1.765 177.607 176.000 -0.262 0.000 0.972 52 Q CA 1.779 57.467 55.803 -0.190 0.000 0.847 52 Q CB -0.589 28.028 28.738 -0.202 0.000 0.903 52 Q HN 0.440 nan 8.270 nan 0.000 0.433 53 A N -0.072 122.484 122.820 -0.441 0.000 1.969 53 A HA -0.208 4.112 4.320 0.000 0.000 0.218 53 A C 2.021 179.347 177.584 -0.430 0.000 1.169 53 A CA 1.530 53.168 52.037 -0.665 0.000 0.635 53 A CB -0.563 17.687 19.000 -1.249 0.000 0.810 53 A HN 0.549 nan 8.150 nan 0.000 0.445 54 Q N -0.274 119.492 119.800 -0.056 0.000 2.119 54 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 54 Q C 1.599 177.668 176.000 0.115 0.000 0.972 54 Q CA 1.489 57.459 55.803 0.279 0.000 0.847 54 Q CB -0.093 28.806 28.738 0.269 0.000 0.903 54 Q HN 0.652 nan 8.270 nan 0.000 0.433 55 N N -0.319 118.384 118.700 0.005 0.000 2.188 55 N HA -0.123 4.617 4.740 0.000 0.000 0.184 55 N C 1.769 177.264 175.510 -0.026 0.000 1.018 55 N CA 1.169 54.214 53.050 -0.008 0.000 0.858 55 N CB -0.204 38.254 38.487 -0.048 0.000 0.989 55 N HN 0.091 nan 8.380 nan 0.000 0.426 56 V N 1.574 121.427 119.914 -0.102 0.000 2.358 56 V HA -0.194 3.927 4.120 0.000 0.000 0.246 56 V C 2.584 178.547 176.094 -0.218 0.000 1.047 56 V CA 1.503 63.694 62.300 -0.181 0.000 1.035 56 V CB -0.579 31.127 31.823 -0.195 0.000 0.658 56 V HN 0.365 nan 8.190 nan 0.000 0.452 57 Q N -0.208 119.564 119.800 -0.047 0.000 2.124 57 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 57 Q C 2.472 178.537 176.000 0.109 0.000 0.977 57 Q CA 2.086 57.953 55.803 0.106 0.000 0.850 57 Q CB -0.219 28.741 28.738 0.370 0.000 0.901 57 Q HN 0.599 nan 8.270 nan 0.000 0.429 58 S N -0.665 115.094 115.700 0.098 0.000 2.368 58 S HA -0.206 4.264 4.470 0.000 0.000 0.225 58 S C 1.771 176.403 174.600 0.053 0.000 1.030 58 S CA 1.236 59.482 58.200 0.077 0.000 0.999 58 S CB -0.486 62.759 63.200 0.075 0.000 0.844 58 S HN 0.647 nan 8.310 nan 0.000 0.459 59 Y N 1.315 121.579 120.300 -0.060 0.000 2.200 59 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 59 Y C 2.201 178.068 175.900 -0.055 0.000 1.137 59 Y CA 2.158 60.217 58.100 -0.068 0.000 1.163 59 Y CB -0.651 37.760 38.460 -0.082 0.000 0.988 59 Y HN 0.515 nan 8.280 nan 0.000 0.518 60 H N -1.978 117.037 119.070 -0.091 0.000 2.326 60 H HA -0.149 4.408 4.556 0.000 0.000 0.301 60 H C 2.217 177.374 175.328 -0.284 0.000 1.081 60 H CA 1.350 57.218 56.048 -0.300 0.000 1.334 60 H CB 0.010 29.794 29.762 0.037 0.000 1.385 60 H HN 0.216 nan 8.280 nan 0.000 0.504 61 V N 0.977 120.924 119.914 0.054 0.000 2.239 61 V HA -0.178 3.942 4.120 0.000 0.000 0.242 61 V C 2.384 178.439 176.094 -0.065 0.000 1.038 61 V CA 1.442 63.764 62.300 0.036 0.000 1.002 61 V CB -0.197 31.673 31.823 0.079 0.000 0.641 61 V HN 0.354 nan 8.190 nan 0.000 0.449 62 R N 0.581 121.031 120.500 -0.083 0.000 2.115 62 R HA -0.026 4.314 4.340 0.000 0.000 0.230 62 R C 1.780 177.962 176.300 -0.196 0.000 1.111 62 R CA 1.087 57.123 56.100 -0.107 0.000 0.976 62 R CB -0.764 29.495 30.300 -0.068 0.000 0.870 62 R HN 0.498 nan 8.270 nan 0.000 0.445 63 N N -0.113 118.375 118.700 -0.354 0.000 2.454 63 N HA 0.110 4.850 4.740 0.000 0.000 0.177 63 N C 1.668 176.872 175.510 -0.510 0.000 1.049 63 N CA 0.442 53.202 53.050 -0.483 0.000 0.887 63 N CB 0.383 38.371 38.487 -0.832 0.000 1.095 63 N HN 0.128 nan 8.380 nan 0.000 0.446 64 L N -0.822 120.027 121.223 -0.624 0.000 2.513 64 L HA 0.309 4.650 4.340 0.000 0.000 0.222 64 L C 0.973 177.553 176.870 -0.482 0.000 1.096 64 L CA 0.304 54.714 54.840 -0.715 0.000 0.857 64 L CB 0.102 41.321 42.059 -1.401 0.000 1.026 64 L HN 0.161 nan 8.230 nan 0.000 0.469 65 G N -0.963 107.666 108.800 -0.286 0.000 2.136 65 G HA2 -0.229 3.732 3.960 0.000 0.000 0.242 65 G HA3 -0.229 3.732 3.960 0.000 0.000 0.242 65 G C -0.223 174.769 174.900 0.153 0.000 0.989 65 G CA -0.428 44.640 45.100 -0.053 0.000 0.682 65 G HN 0.114 nan 8.290 nan 0.000 0.522 66 W N -0.374 120.902 121.300 -0.040 0.000 2.237 66 W HA 0.509 5.169 4.660 0.001 0.000 0.335 66 W C 1.916 178.432 176.519 -0.006 0.000 1.230 66 W CA -1.071 56.254 57.345 -0.033 0.000 1.253 66 W CB -0.240 29.185 29.460 -0.060 0.000 1.129 66 W HN 0.543 nan 8.180 nan 0.000 0.590 67 c N -1.098 117.627 118.600 0.208 0.000 2.430 67 c HA 0.001 4.571 4.570 0.000 0.000 0.288 67 c C 0.377 174.542 174.090 0.124 0.000 1.448 67 c CA 0.714 57.113 56.329 0.117 0.000 1.784 67 c CB -1.548 40.996 42.510 0.057 0.000 1.776 67 c HN 0.622 nan 8.230 nan 0.000 0.547 68 D N -2.323 118.190 120.400 0.189 0.000 2.890 68 D HA 0.170 4.810 4.640 0.000 0.000 0.306 68 D C -1.034 175.447 176.300 0.302 0.000 1.280 68 D CA -0.325 53.793 54.000 0.196 0.000 0.742 68 D CB 1.045 41.924 40.800 0.131 0.000 1.266 68 D HN 0.087 nan 8.370 nan 0.000 0.433 69 V N 1.490 121.594 119.914 0.317 0.000 2.644 69 V HA 0.385 4.506 4.120 0.000 0.000 0.305 69 V C 1.614 177.923 176.094 0.358 0.000 1.053 69 V CA 1.558 64.105 62.300 0.411 0.000 1.186 69 V CB 0.800 32.806 31.823 0.305 0.000 0.895 69 V HN 0.710 nan 8.190 nan 0.000 0.490 70 G N 5.779 114.856 108.800 0.462 0.000 2.559 70 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 70 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 70 G C 0.236 175.090 174.900 -0.076 0.000 1.126 70 G CA 0.324 45.401 45.100 -0.039 0.000 0.778 70 G HN 0.713 nan 8.290 nan 0.000 0.543 71 Y N 0.219 120.653 120.300 0.224 0.000 2.310 71 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 71 Y C 1.397 177.237 175.900 -0.100 0.000 1.151 71 Y CA -1.330 56.797 58.100 0.046 0.000 1.195 71 Y CB 0.740 39.224 38.460 0.040 0.000 1.210 71 Y HN -0.117 nan 8.280 nan 0.000 0.483 72 N N 1.437 120.092 118.700 -0.074 0.000 2.270 72 N HA -0.061 4.679 4.740 0.000 0.000 0.181 72 N C -0.789 174.158 175.510 -0.937 0.000 1.016 72 N CA 1.293 54.068 53.050 -0.459 0.000 0.870 72 N CB 0.110 38.346 38.487 -0.418 0.000 0.979 72 N HN 0.395 nan 8.380 nan 0.000 0.431 73 F N -0.499 119.382 119.950 -0.116 0.000 2.641 73 F HA 0.440 4.967 4.527 0.000 0.000 0.308 73 F C -0.880 174.825 175.800 -0.159 0.000 1.105 73 F CA -0.860 57.041 58.000 -0.165 0.000 0.964 73 F CB 1.247 40.065 39.000 -0.303 0.000 1.294 73 F HN -0.336 nan 8.300 nan 0.000 0.442 74 L N 3.855 125.109 121.223 0.051 0.000 2.362 74 L HA 0.634 4.974 4.340 0.000 0.000 0.271 74 L C -0.948 175.881 176.870 -0.068 0.000 1.002 74 L CA -0.505 54.279 54.840 -0.093 0.000 0.818 74 L CB 1.708 43.680 42.059 -0.145 0.000 1.298 74 L HN 0.308 nan 8.230 nan 0.000 0.420 75 I N 1.657 122.099 120.570 -0.213 0.000 2.404 75 I HA 0.573 4.744 4.170 0.000 0.000 0.293 75 I C 0.597 176.686 176.117 -0.046 0.000 0.992 75 I CA -0.320 60.843 61.300 -0.228 0.000 1.149 75 I CB 1.267 38.824 38.000 -0.738 0.000 1.315 75 I HN 0.637 nan 8.210 nan 0.000 0.446 76 G N 3.845 112.711 108.800 0.110 0.000 2.461 76 G HA2 0.427 4.388 3.960 0.000 0.000 0.329 76 G HA3 0.427 4.388 3.960 0.000 0.000 0.329 76 G C 0.306 175.299 174.900 0.154 0.000 1.170 76 G CA -0.321 44.864 45.100 0.140 0.000 0.935 76 G HN 0.685 nan 8.290 nan 0.000 0.492 77 E N -0.145 120.155 120.200 0.167 0.000 2.482 77 E HA -0.084 4.267 4.350 0.000 0.000 0.196 77 E C 1.209 177.882 176.600 0.122 0.000 1.047 77 E CA 0.559 57.053 56.400 0.157 0.000 0.869 77 E CB 0.309 30.108 29.700 0.164 0.000 0.836 77 E HN 0.652 nan 8.360 nan 0.000 0.520 78 D N -0.156 120.322 120.400 0.131 0.000 2.371 78 D HA -0.067 4.573 4.640 0.000 0.000 0.221 78 D C 1.346 177.698 176.300 0.087 0.000 0.986 78 D CA 0.917 54.984 54.000 0.113 0.000 0.899 78 D CB -0.082 40.805 40.800 0.144 0.000 0.902 78 D HN 0.193 nan 8.370 nan 0.000 0.530 79 G N -0.196 108.655 108.800 0.086 0.000 2.141 79 G HA2 -0.225 3.736 3.960 0.000 0.000 0.242 79 G HA3 -0.225 3.736 3.960 0.000 0.000 0.242 79 G C -0.033 174.870 174.900 0.006 0.000 0.982 79 G CA 0.285 45.413 45.100 0.046 0.000 0.662 79 G HN 0.408 nan 8.290 nan 0.000 0.527 80 L N 0.031 121.260 121.223 0.009 0.000 2.322 80 L HA 0.767 5.107 4.340 0.000 0.000 0.269 80 L C 0.471 177.241 176.870 -0.166 0.000 1.012 80 L CA -1.478 53.288 54.840 -0.123 0.000 0.815 80 L CB 2.037 43.944 42.059 -0.253 0.000 1.295 80 L HN -0.092 nan 8.230 nan 0.000 0.438 81 V N 1.225 120.987 119.914 -0.253 0.000 2.439 81 V HA 0.293 4.413 4.120 0.000 0.000 0.282 81 V C -0.926 174.989 176.094 -0.299 0.000 1.039 81 V CA -0.434 61.749 62.300 -0.196 0.000 0.913 81 V CB 1.166 32.869 31.823 -0.199 0.000 0.983 81 V HN 0.382 nan 8.190 nan 0.000 0.460 82 Y N 2.311 122.574 120.300 -0.061 0.000 2.331 82 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 82 Y C 0.587 176.526 175.900 0.065 0.000 0.976 82 Y CA -0.502 57.554 58.100 -0.072 0.000 1.137 82 Y CB 1.267 39.510 38.460 -0.362 0.000 1.172 82 Y HN 0.666 nan 8.280 nan 0.000 0.478 83 E N 2.413 122.813 120.200 0.334 0.000 2.366 83 E HA 0.271 4.622 4.350 0.000 0.000 0.266 83 E C 0.186 176.963 176.600 0.294 0.000 1.015 83 E CA 0.165 56.755 56.400 0.317 0.000 0.906 83 E CB 0.607 30.482 29.700 0.291 0.000 0.979 83 E HN 0.928 nan 8.360 nan 0.000 0.443 84 G N 3.985 112.756 108.800 -0.047 0.000 3.374 84 G HA2 0.039 3.999 3.960 0.000 0.000 0.200 84 G HA3 0.039 3.999 3.960 0.000 0.000 0.200 84 G C 0.581 175.436 174.900 -0.075 0.000 1.801 84 G CA -0.404 44.711 45.100 0.026 0.000 0.842 84 G HN 0.579 nan 8.290 nan 0.000 0.688 85 R N 0.441 120.841 120.500 -0.167 0.000 2.307 85 R HA 0.264 4.605 4.340 0.000 0.000 0.199 85 R C 1.279 177.430 176.300 -0.249 0.000 1.000 85 R CA 0.601 56.620 56.100 -0.134 0.000 1.023 85 R CB -0.273 29.981 30.300 -0.076 0.000 0.908 85 R HN 0.795 nan 8.270 nan 0.000 0.473 86 G N 0.233 108.674 108.800 -0.600 0.000 2.660 86 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 86 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 86 G C -0.004 174.613 174.900 -0.471 0.000 1.345 86 G CA -0.164 44.541 45.100 -0.658 0.000 0.877 86 G HN 0.376 nan 8.290 nan 0.000 0.549 87 W N 0.002 121.333 121.300 0.053 0.000 2.476 87 W HA 0.112 4.773 4.660 0.001 0.000 0.281 87 W C 2.476 179.037 176.519 0.070 0.000 1.230 87 W CA 0.675 58.106 57.345 0.145 0.000 1.287 87 W CB -0.007 29.567 29.460 0.190 0.000 1.108 87 W HN 0.460 nan 8.180 nan 0.000 0.567 88 N N -0.023 118.837 118.700 0.266 0.000 2.424 88 N HA 0.028 4.768 4.740 0.000 0.000 0.178 88 N C 0.308 175.877 175.510 0.098 0.000 1.060 88 N CA 0.771 53.919 53.050 0.164 0.000 0.901 88 N CB 0.284 38.850 38.487 0.132 0.000 0.979 88 N HN -0.027 nan 8.380 nan 0.000 0.451 89 I N 1.492 122.099 120.570 0.062 0.000 2.392 89 I HA 0.153 4.324 4.170 0.000 0.000 0.295 89 I C 0.744 176.881 176.117 0.034 0.000 0.985 89 I CA -0.955 60.364 61.300 0.032 0.000 1.221 89 I CB 1.536 39.537 38.000 0.003 0.000 1.366 89 I HN -0.109 nan 8.210 nan 0.000 0.467 90 K N 4.263 124.682 120.400 0.031 0.000 2.412 90 K HA 0.348 4.669 4.320 0.000 0.000 0.281 90 K C 0.205 176.808 176.600 0.005 0.000 1.027 90 K CA -0.076 56.231 56.287 0.034 0.000 0.989 90 K CB 0.707 33.212 32.500 0.007 0.000 0.935 90 K HN 0.871 nan 8.250 nan 0.000 0.475 91 G N 1.731 110.565 108.800 0.057 0.000 2.557 91 G HA2 0.602 4.562 3.960 0.000 0.000 0.302 91 G HA3 0.602 4.562 3.960 0.000 0.000 0.302 91 G C -1.243 173.563 174.900 -0.156 0.000 1.311 91 G CA -0.783 44.341 45.100 0.040 0.000 1.030 91 G HN 0.708 nan 8.290 nan 0.000 0.509 92 A N -0.349 122.283 122.820 -0.313 0.000 2.586 92 A HA 0.639 4.959 4.320 0.000 0.000 0.320 92 A C -0.080 177.145 177.584 -0.599 0.000 1.281 92 A CA -0.355 51.268 52.037 -0.690 0.000 0.775 92 A CB -0.014 18.200 19.000 -1.310 0.000 1.122 92 A HN 1.080 nan 8.150 nan 0.000 0.470 93 H N -1.570 117.341 119.070 -0.264 0.000 3.950 93 H HA 0.511 5.067 4.556 0.000 0.000 0.262 93 H C 0.532 175.825 175.328 -0.058 0.000 1.115 93 H CA 0.668 56.637 56.048 -0.132 0.000 1.171 93 H CB 0.457 30.225 29.762 0.010 0.000 1.477 93 H HN 0.545 nan 8.280 nan 0.000 0.729 94 A N 0.834 123.423 122.820 -0.386 0.000 2.624 94 A HA 0.713 5.033 4.320 0.000 0.000 0.287 94 A C 1.042 178.670 177.584 0.073 0.000 1.087 94 A CA 0.193 52.228 52.037 -0.004 0.000 0.964 94 A CB -0.221 18.831 19.000 0.088 0.000 1.231 94 A HN 1.088 nan 8.150 nan 0.000 0.551 95 G N 0.347 109.133 108.800 -0.025 0.000 2.699 95 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 95 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 95 G C -1.453 173.441 174.900 -0.010 0.000 1.301 95 G CA -0.240 44.873 45.100 0.022 0.000 0.816 95 G HN 0.113 nan 8.290 nan 0.000 0.595 96 P HA -0.123 nan 4.420 nan 0.000 0.219 96 P C 1.590 178.866 177.300 -0.040 0.000 1.146 96 P CA 2.282 65.359 63.100 -0.038 0.000 0.808 96 P CB -0.074 31.610 31.700 -0.027 0.000 0.779 97 T N -1.948 112.598 114.554 -0.013 0.000 2.809 97 T HA -0.069 4.281 4.350 0.000 0.000 0.260 97 T C 1.465 176.008 174.700 -0.261 0.000 1.039 97 T CA 1.144 63.162 62.100 -0.137 0.000 1.141 97 T CB -0.753 68.028 68.868 -0.145 0.000 0.869 97 T HN 0.180 nan 8.240 nan 0.000 0.437 98 W N 1.760 123.026 121.300 -0.057 0.000 2.640 98 W HA 0.258 4.918 4.660 0.001 0.000 0.268 98 W C 2.170 178.665 176.519 -0.040 0.000 1.263 98 W CA -0.482 56.837 57.345 -0.042 0.000 1.344 98 W CB -0.526 28.919 29.460 -0.026 0.000 1.093 98 W HN 0.116 nan 8.180 nan 0.000 0.603 99 N N 0.885 119.606 118.700 0.034 0.000 2.137 99 N HA -0.162 4.579 4.740 0.000 0.000 0.190 99 N C -0.815 174.704 175.510 0.016 0.000 1.017 99 N CA 1.755 54.745 53.050 -0.099 0.000 0.859 99 N CB -1.945 36.403 38.487 -0.232 0.000 1.002 99 N HN 0.164 nan 8.380 nan 0.000 0.428 100 P HA -0.001 nan 4.420 nan 0.000 0.229 100 P C 0.922 178.261 177.300 0.065 0.000 1.160 100 P CA 0.981 64.090 63.100 0.016 0.000 0.777 100 P CB -0.017 31.669 31.700 -0.024 0.000 0.814 101 I N -3.509 117.125 120.570 0.106 0.000 3.658 101 I HA 0.379 4.550 4.170 0.000 0.000 0.328 101 I C -0.254 176.077 176.117 0.357 0.000 1.567 101 I CA -0.660 60.750 61.300 0.184 0.000 1.078 101 I CB 0.314 38.393 38.000 0.133 0.000 1.267 101 I HN -0.186 nan 8.210 nan 0.000 0.495 102 S N 0.384 116.303 115.700 0.364 0.000 2.625 102 S HA 0.680 5.150 4.470 0.000 0.000 0.271 102 S C -1.039 173.796 174.600 0.391 0.000 1.161 102 S CA -0.812 57.665 58.200 0.461 0.000 0.820 102 S CB 2.407 65.971 63.200 0.606 0.000 1.137 102 S HN 0.089 nan 8.310 nan 0.000 0.470 103 I N 1.581 122.357 120.570 0.344 0.000 2.354 103 I HA 0.520 4.690 4.170 0.000 0.000 0.292 103 I C 0.684 176.835 176.117 0.056 0.000 0.989 103 I CA -0.214 61.230 61.300 0.239 0.000 1.188 103 I CB 0.964 39.163 38.000 0.331 0.000 1.342 103 I HN 1.017 nan 8.210 nan 0.000 0.457 104 G N 7.654 116.268 108.800 -0.311 0.000 2.384 104 G HA2 0.645 4.605 3.960 0.000 0.000 0.316 104 G HA3 0.645 4.605 3.960 0.000 0.000 0.316 104 G C -0.431 174.336 174.900 -0.222 0.000 1.160 104 G CA -0.397 44.279 45.100 -0.706 0.000 0.936 104 G HN 0.611 nan 8.290 nan 0.000 0.455 105 I N 0.207 120.730 120.570 -0.079 0.000 2.441 105 I HA 0.821 4.992 4.170 0.000 0.000 0.295 105 I C -0.380 175.649 176.117 -0.146 0.000 0.994 105 I CA -0.835 60.429 61.300 -0.059 0.000 1.144 105 I CB 2.509 40.501 38.000 -0.013 0.000 1.314 105 I HN 0.318 nan 8.210 nan 0.000 0.445 106 S N 5.269 120.771 115.700 -0.331 0.000 2.532 106 S HA 0.635 5.105 4.470 0.000 0.000 0.299 106 S C -0.994 173.467 174.600 -0.233 0.000 1.105 106 S CA -0.515 57.453 58.200 -0.386 0.000 1.018 106 S CB 0.844 63.288 63.200 -1.261 0.000 1.021 106 S HN 0.495 nan 8.310 nan 0.000 0.483 107 F N 3.995 123.915 119.950 -0.050 0.000 2.420 107 F HA 0.392 4.919 4.527 0.000 0.000 0.352 107 F C 0.917 176.811 175.800 0.158 0.000 1.108 107 F CA -0.494 57.545 58.000 0.065 0.000 1.162 107 F CB 1.007 40.032 39.000 0.042 0.000 1.118 107 F HN 0.350 nan 8.300 nan 0.000 0.510 108 M N 4.221 123.953 119.600 0.219 0.000 2.266 108 M HA 0.429 4.910 4.480 0.000 0.000 0.340 108 M C 0.425 176.845 176.300 0.200 0.000 1.486 108 M CA 0.186 55.555 55.300 0.114 0.000 1.209 108 M CB -0.244 32.336 32.600 -0.034 0.000 1.714 108 M HN 0.843 nan 8.290 nan 0.000 0.459 109 G N 2.289 111.126 108.800 0.063 0.000 2.356 109 G HA2 -0.035 3.925 3.960 0.000 0.000 0.300 109 G HA3 -0.035 3.925 3.960 0.000 0.000 0.300 109 G C -2.073 172.536 174.900 -0.485 0.000 1.331 109 G CA -0.946 44.035 45.100 -0.197 0.000 0.905 109 G HN 0.580 nan 8.290 nan 0.000 0.587 110 N N -0.250 118.098 118.700 -0.587 0.000 2.446 110 N HA 0.455 5.195 4.740 0.000 0.000 0.265 110 N C -1.005 174.225 175.510 -0.466 0.000 0.975 110 N CA -0.469 52.373 53.050 -0.346 0.000 0.928 110 N CB 1.108 39.481 38.487 -0.190 0.000 1.160 110 N HN 0.437 nan 8.380 nan 0.000 0.495 111 Y N 3.190 123.692 120.300 0.336 0.000 2.801 111 Y HA 0.270 4.821 4.550 0.000 0.000 0.318 111 Y C 1.547 177.441 175.900 -0.010 0.000 1.073 111 Y CA -0.420 57.720 58.100 0.067 0.000 1.360 111 Y CB 0.354 38.789 38.460 -0.042 0.000 1.220 111 Y HN 0.444 nan 8.280 nan 0.000 0.536 112 M N -0.198 119.445 119.600 0.071 0.000 2.236 112 M HA -0.052 4.428 4.480 0.000 0.000 0.266 112 M C 0.840 177.152 176.300 0.020 0.000 1.070 112 M CA 1.353 56.671 55.300 0.029 0.000 1.137 112 M CB -0.158 32.461 32.600 0.031 0.000 1.378 112 M HN 0.401 nan 8.290 nan 0.000 0.426 113 N N -0.474 118.238 118.700 0.021 0.000 2.159 113 N HA 0.159 4.900 4.740 0.000 0.000 0.217 113 N C -0.060 175.463 175.510 0.022 0.000 1.223 113 N CA 0.065 53.123 53.050 0.014 0.000 0.896 113 N CB 1.648 40.137 38.487 0.004 0.000 1.064 113 N HN 0.247 nan 8.380 nan 0.000 0.518 114 R N 0.744 121.274 120.500 0.050 0.000 2.803 114 R HA 0.543 4.883 4.340 0.000 0.000 0.276 114 R C -0.503 175.913 176.300 0.192 0.000 0.978 114 R CA -0.743 55.406 56.100 0.081 0.000 0.939 114 R CB 2.614 32.934 30.300 0.033 0.000 1.179 114 R HN -0.174 nan 8.270 nan 0.000 0.472 115 V N -0.279 119.705 119.914 0.117 0.000 2.769 115 V HA 0.634 4.754 4.120 0.000 0.000 0.312 115 V C -2.531 173.565 176.094 0.004 0.000 1.058 115 V CA -2.703 59.612 62.300 0.025 0.000 0.952 115 V CB 1.535 33.332 31.823 -0.042 0.000 1.019 115 V HN 0.605 nan 8.190 nan 0.000 0.445 116 P HA 0.376 nan 4.420 nan 0.000 0.278 116 P C -2.625 174.643 177.300 -0.054 0.000 1.238 116 P CA -1.314 61.656 63.100 -0.218 0.000 0.794 116 P CB 0.049 31.416 31.700 -0.555 0.000 0.955 117 P HA 0.092 nan 4.420 nan 0.000 0.270 117 P C -2.103 175.222 177.300 0.042 0.000 1.223 117 P CA -1.366 61.751 63.100 0.028 0.000 0.785 117 P CB -0.163 31.561 31.700 0.041 0.000 0.923 118 P HA -0.186 nan 4.420 nan 0.000 0.216 118 P C 1.634 178.966 177.300 0.053 0.000 1.150 118 P CA 1.901 65.027 63.100 0.043 0.000 0.843 118 P CB -0.225 31.491 31.700 0.026 0.000 0.787 119 R N -0.515 120.014 120.500 0.048 0.000 2.120 119 R HA -0.003 4.338 4.340 0.000 0.000 0.234 119 R C 2.074 178.412 176.300 0.064 0.000 1.123 119 R CA 1.586 57.712 56.100 0.044 0.000 0.975 119 R CB -1.416 28.907 30.300 0.037 0.000 0.866 119 R HN 0.067 nan 8.270 nan 0.000 0.446 120 A N 2.013 124.897 122.820 0.107 0.000 1.897 120 A HA 0.042 4.362 4.320 0.000 0.000 0.215 120 A C 2.303 180.041 177.584 0.257 0.000 1.181 120 A CA 0.776 52.914 52.037 0.168 0.000 0.620 120 A CB -0.366 18.784 19.000 0.251 0.000 0.821 120 A HN 0.247 nan 8.150 nan 0.000 0.443 121 L N -0.919 120.461 121.223 0.261 0.000 2.046 121 L HA -0.183 4.158 4.340 0.000 0.000 0.208 121 L C 2.857 179.811 176.870 0.139 0.000 1.077 121 L CA 1.389 56.420 54.840 0.318 0.000 0.747 121 L CB -0.502 41.703 42.059 0.243 0.000 0.896 121 L HN 0.348 nan 8.230 nan 0.000 0.432 122 R N -0.028 120.504 120.500 0.053 0.000 2.075 122 R HA -0.098 4.242 4.340 0.000 0.000 0.232 122 R C 2.475 178.747 176.300 -0.046 0.000 1.126 122 R CA 1.233 57.318 56.100 -0.025 0.000 0.963 122 R CB -0.496 29.791 30.300 -0.021 0.000 0.858 122 R HN 0.341 nan 8.270 nan 0.000 0.435 123 A N 1.528 124.333 122.820 -0.024 0.000 1.883 123 A HA -0.159 4.162 4.320 0.000 0.000 0.217 123 A C 2.409 179.929 177.584 -0.106 0.000 1.186 123 A CA 1.825 53.820 52.037 -0.069 0.000 0.624 123 A CB -0.686 18.273 19.000 -0.069 0.000 0.822 123 A HN 0.401 nan 8.150 nan 0.000 0.444 124 A N -0.822 121.954 122.820 -0.073 0.000 1.877 124 A HA -0.230 4.090 4.320 0.000 0.000 0.216 124 A C 2.142 179.668 177.584 -0.096 0.000 1.186 124 A CA 1.718 53.714 52.037 -0.068 0.000 0.620 124 A CB -0.609 18.497 19.000 0.176 0.000 0.822 124 A HN 0.660 nan 8.150 nan 0.000 0.443 125 Q N -0.636 119.047 119.800 -0.195 0.000 2.119 125 Q HA -0.121 4.220 4.340 0.000 0.000 0.201 125 Q C 1.672 177.554 176.000 -0.197 0.000 0.972 125 Q CA 1.222 56.828 55.803 -0.328 0.000 0.847 125 Q CB -0.179 28.258 28.738 -0.501 0.000 0.903 125 Q HN 0.606 nan 8.270 nan 0.000 0.433 126 N N 0.726 119.337 118.700 -0.149 0.000 2.270 126 N HA -0.107 4.634 4.740 0.000 0.000 0.181 126 N C 1.757 177.202 175.510 -0.109 0.000 1.016 126 N CA 0.539 53.519 53.050 -0.116 0.000 0.870 126 N CB -0.059 38.372 38.487 -0.094 0.000 0.979 126 N HN 0.159 nan 8.380 nan 0.000 0.431 127 L N 1.248 122.393 121.223 -0.130 0.000 2.046 127 L HA -0.052 4.288 4.340 0.000 0.000 0.208 127 L C 1.960 178.814 176.870 -0.026 0.000 1.077 127 L CA 1.367 56.126 54.840 -0.136 0.000 0.747 127 L CB -0.567 41.312 42.059 -0.300 0.000 0.896 127 L HN 0.066 nan 8.230 nan 0.000 0.432 128 L N -0.520 120.650 121.223 -0.088 0.000 2.046 128 L HA -0.158 4.182 4.340 0.000 0.000 0.208 128 L C 2.729 179.450 176.870 -0.248 0.000 1.077 128 L CA 1.152 55.888 54.840 -0.174 0.000 0.747 128 L CB -1.065 40.845 42.059 -0.248 0.000 0.896 128 L HN 0.394 nan 8.230 nan 0.000 0.432 129 A N -0.882 121.843 122.820 -0.158 0.000 1.933 129 A HA -0.234 4.086 4.320 0.000 0.000 0.218 129 A C 2.413 179.910 177.584 -0.146 0.000 1.175 129 A CA 1.856 53.821 52.037 -0.120 0.000 0.628 129 A CB -1.139 17.810 19.000 -0.084 0.000 0.814 129 A HN 0.531 nan 8.150 nan 0.000 0.444 130 c N -1.170 117.349 118.600 -0.134 0.000 2.446 130 c HA 0.028 4.598 4.570 0.000 0.000 0.277 130 c C 3.012 176.908 174.090 -0.323 0.000 1.275 130 c CA 0.663 56.908 56.329 -0.140 0.000 1.727 130 c CB -1.525 40.963 42.510 -0.037 0.000 2.010 130 c HN 0.708 nan 8.230 nan 0.000 0.486 131 G N 0.050 108.547 108.800 -0.505 0.000 2.422 131 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 131 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 131 G C 1.671 176.148 174.900 -0.706 0.000 1.146 131 G CA 1.339 45.700 45.100 -1.231 0.000 0.769 131 G HN 0.401 nan 8.290 nan 0.000 0.547 132 V N 1.516 121.176 119.914 -0.424 0.000 2.307 132 V HA -0.114 4.006 4.120 0.000 0.000 0.245 132 V C 3.333 179.309 176.094 -0.196 0.000 1.045 132 V CA 1.989 64.147 62.300 -0.237 0.000 1.024 132 V CB -0.886 30.881 31.823 -0.094 0.000 0.651 132 V HN 0.465 nan 8.190 nan 0.000 0.449 133 A N -0.513 122.195 122.820 -0.186 0.000 1.978 133 A HA -0.159 4.161 4.320 0.000 0.000 0.220 133 A C 2.162 179.650 177.584 -0.160 0.000 1.170 133 A CA 1.728 53.682 52.037 -0.138 0.000 0.636 133 A CB -0.525 18.407 19.000 -0.113 0.000 0.810 133 A HN 0.525 nan 8.150 nan 0.000 0.448 134 L N -1.713 119.361 121.223 -0.248 0.000 2.478 134 L HA 0.132 4.472 4.340 0.000 0.000 0.223 134 L C 1.797 178.537 176.870 -0.217 0.000 1.140 134 L CA 0.652 55.346 54.840 -0.243 0.000 0.842 134 L CB -0.107 41.730 42.059 -0.370 0.000 0.953 134 L HN 0.611 nan 8.230 nan 0.000 0.452 135 G N -0.911 107.754 108.800 -0.225 0.000 2.157 135 G HA2 -0.323 3.638 3.960 0.000 0.000 0.248 135 G HA3 -0.323 3.638 3.960 0.000 0.000 0.248 135 G C 0.960 175.750 174.900 -0.183 0.000 0.979 135 G CA 0.435 45.440 45.100 -0.159 0.000 0.650 135 G HN 0.409 nan 8.290 nan 0.000 0.529 136 A N -0.809 121.813 122.820 -0.330 0.000 1.970 136 A HA 0.649 4.969 4.320 0.000 0.000 0.216 136 A C 1.169 178.631 177.584 -0.204 0.000 1.170 136 A CA 1.217 53.070 52.037 -0.307 0.000 0.645 136 A CB 0.101 18.698 19.000 -0.671 0.000 0.816 136 A HN 0.726 nan 8.150 nan 0.000 0.447 137 L N -0.305 120.750 121.223 -0.280 0.000 2.333 137 L HA 0.421 4.761 4.340 0.000 0.000 0.269 137 L C -0.065 176.767 176.870 -0.063 0.000 1.010 137 L CA -1.048 53.701 54.840 -0.151 0.000 0.818 137 L CB 1.770 43.652 42.059 -0.295 0.000 1.306 137 L HN 0.201 nan 8.230 nan 0.000 0.430 138 R N 0.166 120.689 120.500 0.039 0.000 2.641 138 R HA 0.070 4.410 4.340 0.000 0.000 0.269 138 R C 1.237 177.632 176.300 0.158 0.000 1.074 138 R CA 0.210 56.352 56.100 0.070 0.000 1.133 138 R CB 0.728 31.066 30.300 0.064 0.000 1.029 138 R HN 0.818 nan 8.270 nan 0.000 0.488 139 S N 1.129 116.895 115.700 0.111 0.000 2.399 139 S HA -0.162 4.309 4.470 0.000 0.000 0.231 139 S C 1.018 175.752 174.600 0.222 0.000 1.022 139 S CA 1.209 59.500 58.200 0.151 0.000 0.983 139 S CB -0.228 63.017 63.200 0.076 0.000 0.803 139 S HN 0.787 nan 8.310 nan 0.000 0.480 140 N N 1.258 120.041 118.700 0.138 0.000 2.546 140 N HA 0.104 4.844 4.740 0.000 0.000 0.286 140 N C -0.175 175.387 175.510 0.087 0.000 1.259 140 N CA -0.888 52.200 53.050 0.064 0.000 0.939 140 N CB -1.032 37.449 38.487 -0.010 0.000 1.243 140 N HN 0.686 nan 8.380 nan 0.000 0.511 141 Y N -0.237 120.170 120.300 0.179 0.000 2.459 141 Y HA 0.397 4.947 4.550 0.000 0.000 0.349 141 Y C -0.108 175.933 175.900 0.234 0.000 1.266 141 Y CA -0.731 57.432 58.100 0.106 0.000 1.483 141 Y CB 0.481 38.969 38.460 0.048 0.000 1.362 141 Y HN 0.035 nan 8.280 nan 0.000 0.628 142 E N 1.198 121.546 120.200 0.247 0.000 2.222 142 E HA 0.530 4.880 4.350 0.000 0.000 0.267 142 E C -1.542 175.307 176.600 0.416 0.000 0.884 142 E CA -1.108 55.429 56.400 0.230 0.000 0.764 142 E CB 2.462 32.294 29.700 0.221 0.000 1.169 142 E HN 0.550 nan 8.360 nan 0.000 0.413 143 V N 3.683 123.812 119.914 0.357 0.000 2.394 143 V HA 0.345 4.466 4.120 0.000 0.000 0.282 143 V C -0.124 176.095 176.094 0.207 0.000 1.031 143 V CA -0.403 62.142 62.300 0.409 0.000 0.881 143 V CB 1.218 33.384 31.823 0.572 0.000 0.982 143 V HN 0.560 nan 8.190 nan 0.000 0.451 144 K N 2.444 122.963 120.400 0.197 0.000 2.385 144 K HA 0.660 4.980 4.320 0.000 0.000 0.248 144 K C 0.132 176.855 176.600 0.205 0.000 0.955 144 K CA -0.666 55.668 56.287 0.077 0.000 0.816 144 K CB 2.469 34.898 32.500 -0.118 0.000 1.250 144 K HN 0.822 nan 8.250 nan 0.000 0.434 145 G N -0.295 108.699 108.800 0.322 0.000 2.507 145 G HA2 0.024 3.984 3.960 0.000 0.000 0.271 145 G HA3 0.024 3.984 3.960 0.000 0.000 0.271 145 G C 0.399 175.411 174.900 0.185 0.000 1.189 145 G CA -0.116 45.181 45.100 0.329 0.000 0.859 145 G HN 0.881 nan 8.290 nan 0.000 0.542 146 H N 0.729 119.829 119.070 0.050 0.000 2.421 146 H HA -0.127 4.429 4.556 0.000 0.000 0.298 146 H C 2.567 177.859 175.328 -0.060 0.000 1.087 146 H CA 1.332 57.387 56.048 0.013 0.000 1.330 146 H CB 0.310 30.123 29.762 0.086 0.000 1.388 146 H HN 0.613 nan 8.280 nan 0.000 0.526 147 R N 0.168 120.623 120.500 -0.075 0.000 2.235 147 R HA -0.066 4.274 4.340 0.000 0.000 0.213 147 R C 0.873 177.079 176.300 -0.157 0.000 1.059 147 R CA 1.465 57.433 56.100 -0.219 0.000 0.997 147 R CB 0.027 30.103 30.300 -0.372 0.000 0.884 147 R HN 0.303 nan 8.270 nan 0.000 0.462 148 D N 1.094 121.445 120.400 -0.081 0.000 2.277 148 D HA -0.061 4.579 4.640 0.000 0.000 0.208 148 D C 1.788 177.986 176.300 -0.171 0.000 0.962 148 D CA 1.328 55.288 54.000 -0.067 0.000 0.865 148 D CB 0.619 41.421 40.800 0.004 0.000 0.939 148 D HN 0.353 nan 8.370 nan 0.000 0.510 149 V N -3.217 116.544 119.914 -0.254 0.000 3.645 149 V HA 0.293 4.413 4.120 0.000 0.000 0.275 149 V C 0.364 176.378 176.094 -0.133 0.000 1.356 149 V CA -0.086 61.981 62.300 -0.387 0.000 1.051 149 V CB 0.423 31.618 31.823 -1.047 0.000 0.828 149 V HN -0.133 nan 8.190 nan 0.000 0.441 150 Q N 1.186 120.922 119.800 -0.106 0.000 2.418 150 Q HA 0.441 4.781 4.340 0.000 0.000 0.282 150 Q C -3.052 172.860 176.000 -0.148 0.000 1.044 150 Q CA -1.936 53.815 55.803 -0.087 0.000 0.813 150 Q CB 3.102 31.791 28.738 -0.082 0.000 1.428 150 Q HN 0.120 nan 8.270 nan 0.000 0.402 151 P HA 0.057 nan 4.420 nan 0.000 0.273 151 P C -0.775 176.441 177.300 -0.141 0.000 1.428 151 P CA 0.329 63.366 63.100 -0.104 0.000 0.995 151 P CB 0.569 32.236 31.700 -0.054 0.000 1.286 152 T N 1.877 116.314 114.554 -0.195 0.000 2.769 152 T HA 0.298 4.649 4.350 0.000 0.000 0.306 152 T C 0.813 175.409 174.700 -0.172 0.000 1.400 152 T CA -0.602 61.383 62.100 -0.192 0.000 1.007 152 T CB 0.795 69.458 68.868 -0.342 0.000 1.392 152 T HN 0.051 nan 8.240 nan 0.000 0.500 153 L N 1.309 122.473 121.223 -0.099 0.000 2.270 153 L HA 0.245 4.585 4.340 0.000 0.000 0.210 153 L C 1.694 178.475 176.870 -0.149 0.000 1.104 153 L CA 0.261 55.040 54.840 -0.102 0.000 0.804 153 L CB -0.133 41.913 42.059 -0.020 0.000 0.937 153 L HN 0.620 nan 8.230 nan 0.000 0.450 154 S N 1.028 116.700 115.700 -0.047 0.000 2.558 154 S HA 0.021 4.491 4.470 0.000 0.000 0.291 154 S C -1.616 172.930 174.600 -0.091 0.000 1.306 154 S CA -0.965 57.215 58.200 -0.033 0.000 1.056 154 S CB 0.543 64.008 63.200 0.442 0.000 0.836 154 S HN 0.031 nan 8.310 nan 0.000 0.504 155 P HA 0.239 nan 4.420 nan 0.000 0.255 155 P C 0.347 177.238 177.300 -0.681 0.000 1.427 155 P CA 0.369 63.286 63.100 -0.305 0.000 0.863 155 P CB -0.857 30.811 31.700 -0.053 0.000 1.444 156 G N 1.121 109.569 108.800 -0.586 0.000 2.907 156 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 156 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 156 G C 0.127 174.948 174.900 -0.132 0.000 1.115 156 G CA -0.489 44.410 45.100 -0.335 0.000 0.760 156 G HN -0.013 nan 8.290 nan 0.000 0.620 157 D N 1.017 121.371 120.400 -0.076 0.000 2.116 157 D HA -0.143 4.497 4.640 0.000 0.000 0.193 157 D C 2.531 178.829 176.300 -0.003 0.000 0.998 157 D CA 1.486 55.473 54.000 -0.021 0.000 0.836 157 D CB 0.056 40.843 40.800 -0.022 0.000 0.951 157 D HN 0.462 nan 8.370 nan 0.000 0.449 158 R N 0.028 120.518 120.500 -0.017 0.000 2.092 158 R HA -0.035 4.306 4.340 0.000 0.000 0.231 158 R C 2.304 178.530 176.300 -0.122 0.000 1.119 158 R CA 0.272 56.347 56.100 -0.043 0.000 0.970 158 R CB -0.968 29.330 30.300 -0.002 0.000 0.864 158 R HN 0.257 nan 8.270 nan 0.000 0.440 159 L N -0.095 121.036 121.223 -0.153 0.000 2.131 159 L HA -0.078 4.262 4.340 0.000 0.000 0.206 159 L C 2.148 178.821 176.870 -0.329 0.000 1.087 159 L CA 1.454 56.086 54.840 -0.346 0.000 0.767 159 L CB -0.781 41.002 42.059 -0.459 0.000 0.917 159 L HN 0.064 nan 8.230 nan 0.000 0.441 160 Y N 0.768 120.873 120.300 -0.325 0.000 2.224 160 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 160 Y C 2.355 178.040 175.900 -0.359 0.000 1.146 160 Y CA 2.090 59.997 58.100 -0.322 0.000 1.182 160 Y CB -0.122 38.204 38.460 -0.223 0.000 0.983 160 Y HN 0.388 nan 8.280 nan 0.000 0.524 161 E N -0.080 119.957 120.200 -0.271 0.000 2.110 161 E HA -0.200 4.150 4.350 0.000 0.000 0.193 161 E C 2.174 178.524 176.600 -0.417 0.000 0.988 161 E CA 1.615 57.818 56.400 -0.329 0.000 0.804 161 E CB -0.204 29.398 29.700 -0.164 0.000 0.745 161 E HN 0.546 nan 8.360 nan 0.000 0.458 162 I N 1.249 121.574 120.570 -0.408 0.000 2.233 162 I HA -0.207 3.963 4.170 0.000 0.000 0.243 162 I C 2.552 178.241 176.117 -0.713 0.000 1.093 162 I CA 0.806 61.863 61.300 -0.406 0.000 1.380 162 I CB -0.327 37.482 38.000 -0.317 0.000 1.067 162 I HN 0.170 nan 8.210 nan 0.000 0.413 163 I N -1.227 118.720 120.570 -1.038 0.000 2.916 163 I HA -0.217 3.953 4.170 0.000 0.000 0.267 163 I C 2.105 177.572 176.117 -1.084 0.000 1.263 163 I CA 1.272 61.669 61.300 -1.503 0.000 1.471 163 I CB -0.521 36.781 38.000 -1.163 0.000 1.089 163 I HN 0.295 nan 8.210 nan 0.000 0.468 164 Q N 1.358 120.488 119.800 -1.116 0.000 2.230 164 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 164 Q C 2.122 177.833 176.000 -0.481 0.000 0.963 164 Q CA 1.945 56.998 55.803 -1.251 0.000 0.866 164 Q CB -0.029 28.090 28.738 -1.032 0.000 0.931 164 Q HN 0.785 nan 8.270 nan 0.000 0.452 165 T N -2.894 111.491 114.554 -0.281 0.000 3.113 165 T HA -0.029 4.321 4.350 0.000 0.000 0.256 165 T C 0.137 174.967 174.700 0.218 0.000 1.131 165 T CA -0.392 61.699 62.100 -0.015 0.000 1.074 165 T CB -0.036 68.840 68.868 0.013 0.000 0.944 165 T HN 0.065 nan 8.240 nan 0.000 0.516 166 W N 2.550 123.830 121.300 -0.032 0.000 2.181 166 W HA 0.477 5.137 4.660 -0.000 0.000 0.335 166 W C 1.501 178.084 176.519 0.107 0.000 1.310 166 W CA -1.592 55.791 57.345 0.063 0.000 1.226 166 W CB 0.124 29.653 29.460 0.114 0.000 1.155 166 W HN 0.117 nan 8.180 nan 0.000 0.565 167 S N 1.493 117.357 115.700 0.274 0.000 2.387 167 S HA -0.255 4.215 4.470 0.000 0.000 0.230 167 S C 1.033 175.679 174.600 0.077 0.000 1.035 167 S CA 1.654 59.940 58.200 0.142 0.000 1.014 167 S CB -0.351 62.903 63.200 0.090 0.000 0.836 167 S HN 0.498 nan 8.310 nan 0.000 0.466 168 H N -1.254 117.851 119.070 0.059 0.000 2.529 168 H HA 0.310 4.866 4.556 0.000 0.000 0.277 168 H C -0.171 175.203 175.328 0.077 0.000 1.004 168 H CA -0.523 55.479 56.048 -0.077 0.000 1.167 168 H CB -0.160 29.316 29.762 -0.477 0.000 1.445 168 H HN 0.386 nan 8.280 nan 0.000 0.554 169 Y N 2.079 122.491 120.300 0.186 0.000 2.442 169 Y HA 0.261 4.812 4.550 0.001 0.000 0.330 169 Y C -0.239 175.707 175.900 0.076 0.000 1.129 169 Y CA -0.516 57.664 58.100 0.134 0.000 1.365 169 Y CB 0.457 38.959 38.460 0.069 0.000 1.233 169 Y HN -0.039 nan 8.280 nan 0.000 0.529 170 R N 5.382 125.450 120.500 -0.721 0.000 2.500 170 R HA 0.484 4.824 4.340 0.000 0.000 0.299 170 R C -0.240 175.664 176.300 -0.662 0.000 1.038 170 R CA -0.672 55.162 56.100 -0.443 0.000 0.903 170 R CB 1.230 31.448 30.300 -0.135 0.000 1.177 170 R HN 0.870 nan 8.270 nan 0.000 0.455 171 A N 0.000 122.581 122.820 -0.398 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 171 A CB 0.000 19.067 19.000 0.111 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486