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 3ogx_1_C 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 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 D N 3.379 123.768 120.400 -0.018 0.000 2.441 2 D HA 0.438 5.097 4.640 0.031 0.000 0.231 2 D C -2.359 173.927 176.300 -0.023 0.000 1.073 2 D CA -1.342 52.646 54.000 -0.019 0.000 0.850 2 D CB 1.301 42.089 40.800 -0.020 0.000 1.062 2 D HN 0.097 nan 8.370 nan 0.000 0.524 3 P HA 0.450 nan 4.420 nan 0.000 0.301 3 P C -2.652 174.637 177.300 -0.017 0.000 1.348 3 P CA -1.436 61.653 63.100 -0.018 0.000 0.826 3 P CB 0.966 32.660 31.700 -0.010 0.000 0.945 4 P HA 0.454 nan 4.420 nan 0.000 0.293 4 P C -0.892 176.402 177.300 -0.010 0.000 1.291 4 P CA -0.959 62.130 63.100 -0.019 0.000 0.867 4 P CB 1.782 33.465 31.700 -0.028 0.000 1.074 5 A N 1.309 124.126 122.820 -0.005 0.000 3.197 5 A HA 0.212 4.551 4.320 0.031 0.000 0.263 5 A C 1.475 179.061 177.584 0.002 0.000 1.524 5 A CA -0.310 51.728 52.037 0.003 0.000 1.176 5 A CB -1.517 17.484 19.000 0.002 0.000 1.096 5 A HN 0.733 nan 8.150 nan 0.000 0.655 6 c N -1.893 116.707 118.600 0.001 0.000 2.481 6 c HA 0.249 4.838 4.570 0.031 0.000 0.275 6 c C 1.603 175.697 174.090 0.007 0.000 1.419 6 c CA 0.101 56.428 56.329 -0.004 0.000 1.773 6 c CB -1.492 41.008 42.510 -0.016 0.000 1.862 6 c HN 0.658 nan 8.230 nan 0.000 0.530 7 G N 1.677 110.496 108.800 0.031 0.000 2.789 7 G HA2 0.323 4.301 3.960 0.031 0.000 0.281 7 G HA3 0.323 4.301 3.960 0.031 0.000 0.281 7 G C 0.326 175.231 174.900 0.008 0.000 0.708 7 G CA -0.021 45.105 45.100 0.043 0.000 2.067 7 G HN 0.525 nan 8.290 nan 0.000 0.554 8 S N 1.538 117.224 115.700 -0.024 0.000 3.513 8 S HA 0.313 4.801 4.470 0.031 0.000 0.209 8 S C 0.455 175.010 174.600 -0.074 0.000 1.446 8 S CA -0.241 57.933 58.200 -0.042 0.000 1.150 8 S CB -0.311 62.862 63.200 -0.046 0.000 1.266 8 S HN 0.477 nan 8.310 nan 0.000 0.502 9 I N 1.005 121.543 120.570 -0.053 0.000 2.493 9 I HA 0.337 4.525 4.170 0.031 0.000 0.298 9 I C -0.195 175.890 176.117 -0.053 0.000 0.998 9 I CA -0.901 60.361 61.300 -0.064 0.000 1.137 9 I CB 1.871 39.875 38.000 0.006 0.000 1.310 9 I HN -0.044 nan 8.210 nan 0.000 0.445 10 V N 7.718 127.552 119.914 -0.132 0.000 2.408 10 V HA 0.216 4.354 4.120 0.031 0.000 0.267 10 V C -2.063 174.120 176.094 0.149 0.000 1.047 10 V CA -1.493 60.761 62.300 -0.076 0.000 0.937 10 V CB 0.461 32.086 31.823 -0.330 0.000 0.999 10 V HN 0.570 nan 8.190 nan 0.000 0.472 11 P HA 0.238 nan 4.420 nan 0.000 0.272 11 P C 0.600 177.953 177.300 0.088 0.000 1.240 11 P CA -0.357 62.814 63.100 0.118 0.000 0.791 11 P CB 0.702 32.427 31.700 0.042 0.000 0.978 12 R N 0.737 121.160 120.500 -0.130 0.000 2.081 12 R HA -0.132 4.226 4.340 0.031 0.000 0.235 12 R C 2.251 178.171 176.300 -0.633 0.000 1.131 12 R CA 1.296 56.937 56.100 -0.765 0.000 0.960 12 R CB -0.571 29.386 30.300 -0.571 0.000 0.856 12 R HN 0.355 nan 8.270 nan 0.000 0.436 13 R N 1.240 121.569 120.500 -0.285 0.000 2.119 13 R HA -0.214 4.144 4.340 0.031 0.000 0.246 13 R C 2.129 178.359 176.300 -0.117 0.000 1.146 13 R CA 1.951 57.944 56.100 -0.179 0.000 0.962 13 R CB -0.130 30.115 30.300 -0.092 0.000 0.863 13 R HN 0.315 nan 8.270 nan 0.000 0.442 14 E N -0.450 119.724 120.200 -0.044 0.000 2.204 14 E HA -0.149 4.219 4.350 0.031 0.000 0.194 14 E C 0.637 177.348 176.600 0.185 0.000 0.989 14 E CA 1.115 57.555 56.400 0.067 0.000 0.824 14 E CB 0.001 29.761 29.700 0.099 0.000 0.756 14 E HN 0.610 nan 8.360 nan 0.000 0.477 15 W N 0.143 121.498 121.300 0.092 0.000 3.194 15 W HA 0.386 5.065 4.660 0.031 0.000 0.408 15 W C -0.637 175.926 176.519 0.074 0.000 1.072 15 W CA -0.682 56.739 57.345 0.126 0.000 1.953 15 W CB -0.542 29.059 29.460 0.234 0.000 1.091 15 W HN -0.120 nan 8.180 nan 0.000 0.699 16 R N 1.123 121.611 120.500 -0.021 0.000 3.188 16 R HA -0.138 4.221 4.340 0.031 0.000 0.247 16 R C 0.264 176.450 176.300 -0.190 0.000 0.918 16 R CA 0.759 56.810 56.100 -0.081 0.000 0.629 16 R CB -1.822 28.495 30.300 0.028 0.000 1.087 16 R HN 0.300 nan 8.270 nan 0.000 0.462 17 A N 1.129 123.607 122.820 -0.571 0.000 2.304 17 A HA 0.612 4.951 4.320 0.031 0.000 0.301 17 A C 0.614 177.992 177.584 -0.344 0.000 1.132 17 A CA -0.665 50.954 52.037 -0.697 0.000 0.819 17 A CB 0.593 18.578 19.000 -1.692 0.000 1.094 17 A HN 0.330 nan 8.150 nan 0.000 0.492 18 L N 1.344 122.459 121.223 -0.180 0.000 2.452 18 L HA 0.398 4.757 4.340 0.031 0.000 0.267 18 L C 1.110 177.915 176.870 -0.109 0.000 1.188 18 L CA -0.371 54.411 54.840 -0.097 0.000 0.821 18 L CB 0.439 42.482 42.059 -0.026 0.000 1.102 18 L HN 0.795 nan 8.230 nan 0.000 0.470 19 A N 2.226 124.999 122.820 -0.079 0.000 2.520 19 A HA 0.214 4.552 4.320 0.031 0.000 0.245 19 A C 0.457 178.019 177.584 -0.037 0.000 1.072 19 A CA 0.036 52.034 52.037 -0.066 0.000 0.761 19 A CB 0.271 19.242 19.000 -0.047 0.000 1.004 19 A HN 0.716 nan 8.150 nan 0.000 0.499 20 S N 1.171 116.850 115.700 -0.035 0.000 2.603 20 S HA 0.245 4.733 4.470 0.031 0.000 0.268 20 S C 0.508 175.104 174.600 -0.008 0.000 1.317 20 S CA -0.065 58.129 58.200 -0.009 0.000 1.012 20 S CB 0.427 63.621 63.200 -0.010 0.000 0.926 20 S HN 0.678 nan 8.310 nan 0.000 0.539 21 E N 0.904 121.105 120.200 0.001 0.000 2.758 21 E HA 0.202 4.570 4.350 0.031 0.000 0.215 21 E C -0.621 175.972 176.600 -0.012 0.000 0.985 21 E CA -0.327 56.071 56.400 -0.004 0.000 1.102 21 E CB 0.476 30.178 29.700 0.004 0.000 1.042 21 E HN 0.551 nan 8.360 nan 0.000 0.480 22 c N 0.753 119.343 118.600 -0.016 0.000 2.520 22 c HA 0.385 4.973 4.570 0.031 0.000 0.376 22 c C 1.404 175.479 174.090 -0.024 0.000 1.268 22 c CA -0.524 55.787 56.329 -0.030 0.000 2.414 22 c CB 0.584 43.072 42.510 -0.037 0.000 2.521 22 c HN 0.408 nan 8.230 nan 0.000 0.618 23 R N -0.082 120.402 120.500 -0.028 0.000 2.551 23 R HA 0.164 4.523 4.340 0.031 0.000 0.316 23 R C -0.041 176.249 176.300 -0.017 0.000 0.934 23 R CA -0.151 55.938 56.100 -0.018 0.000 1.117 23 R CB -0.198 30.092 30.300 -0.017 0.000 1.626 23 R HN 0.798 nan 8.270 nan 0.000 0.513 24 E N 1.823 122.006 120.200 -0.027 0.000 2.360 24 E HA 0.123 4.492 4.350 0.031 0.000 0.269 24 E C -0.447 176.148 176.600 -0.008 0.000 1.022 24 E CA 0.074 56.459 56.400 -0.024 0.000 0.887 24 E CB 0.695 30.370 29.700 -0.042 0.000 0.990 24 E HN -0.056 nan 8.360 nan 0.000 0.426 25 R N 3.323 123.825 120.500 0.003 0.000 2.540 25 R HA 0.432 4.790 4.340 0.031 0.000 0.287 25 R C -0.451 175.868 176.300 0.033 0.000 0.980 25 R CA -0.833 55.280 56.100 0.021 0.000 0.966 25 R CB 1.096 31.410 30.300 0.023 0.000 1.106 25 R HN 0.485 nan 8.270 nan 0.000 0.480 26 L N 1.355 122.612 121.223 0.057 0.000 2.357 26 L HA 0.332 4.690 4.340 0.031 0.000 0.273 26 L C 0.259 177.171 176.870 0.070 0.000 1.080 26 L CA -0.443 54.444 54.840 0.078 0.000 0.803 26 L CB 1.867 43.998 42.059 0.120 0.000 1.174 26 L HN 0.729 nan 8.230 nan 0.000 0.443 27 T N 0.344 114.937 114.554 0.066 0.000 2.781 27 T HA 0.401 4.770 4.350 0.031 0.000 0.305 27 T C -0.071 174.662 174.700 0.056 0.000 1.001 27 T CA -0.967 61.163 62.100 0.051 0.000 0.950 27 T CB 0.641 69.532 68.868 0.038 0.000 0.955 27 T HN 0.664 nan 8.240 nan 0.000 0.471 28 R N 3.205 123.733 120.500 0.047 0.000 2.582 28 R HA 0.544 4.902 4.340 0.031 0.000 0.271 28 R C -2.223 174.084 176.300 0.012 0.000 1.078 28 R CA -1.434 54.684 56.100 0.030 0.000 1.127 28 R CB -0.250 30.054 30.300 0.007 0.000 1.038 28 R HN 0.395 nan 8.270 nan 0.000 0.500 29 P HA 0.088 nan 4.420 nan 0.000 0.287 29 P C -0.534 176.782 177.300 0.027 0.000 1.281 29 P CA -0.483 62.614 63.100 -0.005 0.000 0.781 29 P CB 1.314 33.003 31.700 -0.019 0.000 0.903 30 V N 5.088 125.033 119.914 0.052 0.000 2.637 30 V HA 0.073 4.211 4.120 0.031 0.000 0.296 30 V C 2.164 178.302 176.094 0.074 0.000 1.046 30 V CA 0.126 62.488 62.300 0.103 0.000 1.066 30 V CB 0.752 32.675 31.823 0.167 0.000 0.968 30 V HN 0.661 nan 8.190 nan 0.000 0.483 31 R N 2.867 123.392 120.500 0.043 0.000 2.173 31 R HA 0.087 4.446 4.340 0.031 0.000 0.208 31 R C -0.351 175.791 176.300 -0.263 0.000 1.035 31 R CA 0.530 56.526 56.100 -0.173 0.000 1.004 31 R CB 0.246 30.303 30.300 -0.405 0.000 0.917 31 R HN 0.661 nan 8.270 nan 0.000 0.462 32 Y N -0.745 119.718 120.300 0.271 0.000 2.468 32 Y HA 0.481 5.049 4.550 0.030 0.000 0.342 32 Y C -0.606 175.460 175.900 0.276 0.000 1.021 32 Y CA -1.074 57.215 58.100 0.315 0.000 1.079 32 Y CB 2.303 41.015 38.460 0.420 0.000 1.226 32 Y HN -0.362 nan 8.280 nan 0.000 0.460 33 V N 3.502 123.672 119.914 0.428 0.000 2.443 33 V HA 0.439 4.578 4.120 0.031 0.000 0.293 33 V C -0.890 175.357 176.094 0.256 0.000 1.021 33 V CA -0.861 61.616 62.300 0.294 0.000 0.848 33 V CB 1.581 33.539 31.823 0.225 0.000 0.998 33 V HN 0.541 nan 8.190 nan 0.000 0.424 34 V N 5.639 125.674 119.914 0.202 0.000 2.398 34 V HA 0.496 4.635 4.120 0.031 0.000 0.286 34 V C -0.143 176.019 176.094 0.113 0.000 1.026 34 V CA -0.626 61.759 62.300 0.141 0.000 0.868 34 V CB 1.983 33.904 31.823 0.163 0.000 0.982 34 V HN 0.601 nan 8.190 nan 0.000 0.443 35 V N 4.796 124.795 119.914 0.141 0.000 2.370 35 V HA 0.645 4.784 4.120 0.031 0.000 0.283 35 V C 0.289 176.486 176.094 0.173 0.000 1.023 35 V CA -0.154 62.247 62.300 0.169 0.000 0.857 35 V CB 1.405 33.352 31.823 0.207 0.000 0.985 35 V HN 1.045 nan 8.190 nan 0.000 0.443 36 S N 3.494 119.286 115.700 0.153 0.000 2.745 36 S HA 0.844 5.332 4.470 0.031 0.000 0.306 36 S C -0.916 173.877 174.600 0.322 0.000 1.137 36 S CA -0.785 57.548 58.200 0.222 0.000 0.900 36 S CB 2.336 65.594 63.200 0.097 0.000 1.176 36 S HN 0.953 nan 8.310 nan 0.000 0.520 37 H N -1.713 117.487 119.070 0.217 0.000 2.821 37 H HA 0.541 5.115 4.556 0.030 0.000 0.373 37 H C 0.796 176.233 175.328 0.183 0.000 1.165 37 H CA -0.252 55.951 56.048 0.259 0.000 1.154 37 H CB 0.394 30.404 29.762 0.413 0.000 1.765 37 H HN 0.701 nan 8.280 nan 0.000 0.549 38 T N -1.323 113.271 114.554 0.066 0.000 2.788 38 T HA 0.055 4.423 4.350 0.031 0.000 0.268 38 T C 1.528 176.116 174.700 -0.187 0.000 1.044 38 T CA 1.961 64.070 62.100 0.015 0.000 1.139 38 T CB -0.610 68.266 68.868 0.013 0.000 0.867 38 T HN 1.553 nan 8.240 nan 0.000 0.454 39 A N 0.359 122.847 122.820 -0.553 0.000 3.250 39 A HA 0.058 4.397 4.320 0.031 0.000 0.256 39 A C 0.933 178.350 177.584 -0.279 0.000 1.231 39 A CA 1.108 52.758 52.037 -0.643 0.000 1.193 39 A CB -2.222 16.503 19.000 -0.457 0.000 1.149 39 A HN 1.285 nan 8.150 nan 0.000 0.930 40 G N -0.338 108.344 108.800 -0.198 0.000 2.671 40 G HA2 0.680 4.658 3.960 0.031 0.000 0.275 40 G HA3 0.680 4.658 3.960 0.031 0.000 0.275 40 G C 0.333 175.154 174.900 -0.132 0.000 1.368 40 G CA 0.466 45.480 45.100 -0.143 0.000 1.044 40 G HN 1.755 nan 8.290 nan 0.000 0.543 41 S N -0.987 114.635 115.700 -0.130 0.000 2.560 41 S HA 0.292 4.780 4.470 0.031 0.000 0.284 41 S C 0.120 174.646 174.600 -0.123 0.000 1.327 41 S CA -0.193 57.910 58.200 -0.162 0.000 1.055 41 S CB 0.282 63.375 63.200 -0.179 0.000 0.868 41 S HN 0.945 nan 8.310 nan 0.000 0.506 42 H N -1.002 118.010 119.070 -0.097 0.000 2.508 42 H HA 0.752 5.322 4.556 0.023 0.000 0.344 42 H C 0.022 175.329 175.328 -0.036 0.000 1.192 42 H CA -1.108 54.908 56.048 -0.053 0.000 1.290 42 H CB 0.630 30.379 29.762 -0.022 0.000 1.571 42 H HN 0.948 nan 8.280 nan 0.000 0.555 43 c N 1.333 120.002 118.600 0.116 0.000 2.626 43 c HA 0.491 5.080 4.570 0.031 0.000 0.310 43 c C -0.051 174.112 174.090 0.121 0.000 1.191 43 c CA -0.586 55.772 56.329 0.048 0.000 1.517 43 c CB 1.439 43.927 42.510 -0.036 0.000 2.102 43 c HN 1.049 nan 8.230 nan 0.000 0.479 44 D N 0.232 120.693 120.400 0.101 0.000 2.469 44 D HA 0.226 4.884 4.640 0.031 0.000 0.215 44 D C 0.436 176.784 176.300 0.081 0.000 1.154 44 D CA 0.259 54.323 54.000 0.107 0.000 0.832 44 D CB 0.205 41.073 40.800 0.113 0.000 1.008 44 D HN 0.900 nan 8.370 nan 0.000 0.506 45 T N -3.914 110.682 114.554 0.069 0.000 2.900 45 T HA 0.475 4.843 4.350 0.031 0.000 0.295 45 T C -2.344 172.413 174.700 0.096 0.000 1.044 45 T CA -2.028 60.115 62.100 0.072 0.000 0.995 45 T CB 2.553 71.454 68.868 0.053 0.000 1.072 45 T HN -0.419 nan 8.240 nan 0.000 0.473 46 P HA -0.084 nan 4.420 nan 0.000 0.217 46 P C 1.460 178.862 177.300 0.170 0.000 1.148 46 P CA 1.587 64.791 63.100 0.174 0.000 0.834 46 P CB -0.084 31.686 31.700 0.116 0.000 0.783 47 A N -0.534 122.350 122.820 0.105 0.000 1.975 47 A HA -0.079 4.260 4.320 0.031 0.000 0.215 47 A C 2.263 179.882 177.584 0.059 0.000 1.170 47 A CA 1.733 53.823 52.037 0.088 0.000 0.656 47 A CB -1.180 17.857 19.000 0.063 0.000 0.821 47 A HN 0.325 nan 8.150 nan 0.000 0.449 48 S N -1.764 113.956 115.700 0.033 0.000 2.458 48 S HA -0.083 4.406 4.470 0.031 0.000 0.223 48 S C 1.787 176.353 174.600 -0.057 0.000 1.019 48 S CA 0.942 59.139 58.200 -0.007 0.000 0.937 48 S CB -0.909 62.284 63.200 -0.012 0.000 0.788 48 S HN 0.482 nan 8.310 nan 0.000 0.511 49 c N 1.945 120.506 118.600 -0.065 0.000 2.450 49 c HA 0.331 4.919 4.570 0.031 0.000 0.279 49 c C 3.199 177.018 174.090 -0.451 0.000 1.335 49 c CA 0.559 56.733 56.329 -0.258 0.000 1.749 49 c CB -1.457 40.939 42.510 -0.191 0.000 1.963 49 c HN 0.762 nan 8.230 nan 0.000 0.501 50 A N 0.049 122.799 122.820 -0.118 0.000 1.898 50 A HA -0.226 4.113 4.320 0.031 0.000 0.216 50 A C 2.061 179.651 177.584 0.010 0.000 1.181 50 A CA 2.010 54.075 52.037 0.047 0.000 0.620 50 A CB -0.656 18.499 19.000 0.259 0.000 0.819 50 A HN 0.595 nan 8.150 nan 0.000 0.442 51 Q N -0.676 119.122 119.800 -0.004 0.000 2.084 51 Q HA -0.226 4.132 4.340 0.031 0.000 0.202 51 Q C 2.151 178.118 176.000 -0.055 0.000 0.978 51 Q CA 2.267 58.072 55.803 0.003 0.000 0.844 51 Q CB -0.361 28.375 28.738 -0.003 0.000 0.898 51 Q HN 0.560 nan 8.270 nan 0.000 0.426 52 Q N -0.186 119.532 119.800 -0.138 0.000 2.046 52 Q HA -0.003 4.355 4.340 0.031 0.000 0.200 52 Q C 1.934 177.796 176.000 -0.229 0.000 0.975 52 Q CA 2.054 57.756 55.803 -0.169 0.000 0.836 52 Q CB -0.849 27.773 28.738 -0.193 0.000 0.896 52 Q HN 0.477 nan 8.270 nan 0.000 0.428 53 A N 0.179 122.751 122.820 -0.414 0.000 1.883 53 A HA -0.303 4.036 4.320 0.031 0.000 0.217 53 A C 2.074 179.509 177.584 -0.248 0.000 1.186 53 A CA 1.887 53.555 52.037 -0.615 0.000 0.624 53 A CB -0.747 17.451 19.000 -1.337 0.000 0.822 53 A HN 0.551 nan 8.150 nan 0.000 0.444 54 Q N -0.385 119.440 119.800 0.042 0.000 2.062 54 Q HA -0.244 4.114 4.340 0.031 0.000 0.209 54 Q C 2.030 178.102 176.000 0.120 0.000 0.996 54 Q CA 1.887 57.844 55.803 0.256 0.000 0.859 54 Q CB -0.266 28.595 28.738 0.205 0.000 0.920 54 Q HN 0.721 nan 8.270 nan 0.000 0.415 55 N N -0.208 118.510 118.700 0.030 0.000 2.043 55 N HA -0.151 4.608 4.740 0.031 0.000 0.193 55 N C 1.900 177.424 175.510 0.024 0.000 1.037 55 N CA 1.429 54.488 53.050 0.016 0.000 0.851 55 N CB -0.744 37.727 38.487 -0.027 0.000 1.027 55 N HN 0.068 nan 8.380 nan 0.000 0.422 56 V N 1.733 121.629 119.914 -0.030 0.000 2.282 56 V HA -0.261 3.878 4.120 0.031 0.000 0.249 56 V C 2.632 178.640 176.094 -0.143 0.000 1.057 56 V CA 1.820 64.088 62.300 -0.053 0.000 1.032 56 V CB -0.693 31.076 31.823 -0.091 0.000 0.645 56 V HN 0.413 nan 8.190 nan 0.000 0.447 57 Q N -0.411 119.363 119.800 -0.043 0.000 2.050 57 Q HA -0.226 4.133 4.340 0.031 0.000 0.202 57 Q C 2.527 178.565 176.000 0.063 0.000 0.980 57 Q CA 2.053 57.875 55.803 0.032 0.000 0.840 57 Q CB -0.243 28.663 28.738 0.279 0.000 0.898 57 Q HN 0.603 nan 8.270 nan 0.000 0.424 58 S N -0.409 115.348 115.700 0.095 0.000 2.359 58 S HA -0.237 4.252 4.470 0.031 0.000 0.223 58 S C 1.808 176.478 174.600 0.117 0.000 1.039 58 S CA 1.573 59.831 58.200 0.096 0.000 1.042 58 S CB -0.672 62.580 63.200 0.087 0.000 0.915 58 S HN 0.651 nan 8.310 nan 0.000 0.439 59 Y N 1.853 122.144 120.300 -0.014 0.000 2.081 59 Y HA -0.199 4.369 4.550 0.030 0.000 0.280 59 Y C 2.153 178.056 175.900 0.005 0.000 1.163 59 Y CA 2.303 60.397 58.100 -0.010 0.000 1.135 59 Y CB -1.293 37.166 38.460 -0.002 0.000 0.970 59 Y HN 0.565 nan 8.280 nan 0.000 0.498 60 H N -1.869 116.970 119.070 -0.384 0.000 2.423 60 H HA -0.088 4.488 4.556 0.033 0.000 0.297 60 H C 2.196 177.367 175.328 -0.262 0.000 1.075 60 H CA 1.092 56.799 56.048 -0.569 0.000 1.342 60 H CB 0.219 29.834 29.762 -0.245 0.000 1.395 60 H HN 0.287 nan 8.280 nan 0.000 0.530 61 V N 0.332 120.280 119.914 0.057 0.000 2.575 61 V HA -0.077 4.062 4.120 0.031 0.000 0.242 61 V C 2.192 178.311 176.094 0.041 0.000 1.045 61 V CA 1.101 63.454 62.300 0.088 0.000 1.065 61 V CB 0.030 31.915 31.823 0.103 0.000 0.717 61 V HN 0.299 nan 8.190 nan 0.000 0.467 62 R N 0.166 120.684 120.500 0.030 0.000 2.064 62 R HA 0.031 4.389 4.340 0.031 0.000 0.221 62 R C 2.156 178.460 176.300 0.006 0.000 1.136 62 R CA 1.192 57.308 56.100 0.028 0.000 0.980 62 R CB -0.422 29.904 30.300 0.043 0.000 0.876 62 R HN 0.465 nan 8.270 nan 0.000 0.437 63 N N 1.094 119.797 118.700 0.004 0.000 2.142 63 N HA -0.086 4.672 4.740 0.031 0.000 0.186 63 N C 1.650 177.085 175.510 -0.124 0.000 1.023 63 N CA 1.172 54.220 53.050 -0.004 0.000 0.852 63 N CB 0.070 38.657 38.487 0.166 0.000 0.998 63 N HN 0.192 nan 8.380 nan 0.000 0.424 64 L N -0.202 120.833 121.223 -0.315 0.000 2.667 64 L HA 0.298 4.656 4.340 0.031 0.000 0.232 64 L C 0.899 177.644 176.870 -0.209 0.000 1.138 64 L CA -0.191 54.381 54.840 -0.446 0.000 0.921 64 L CB -0.087 41.311 42.059 -1.102 0.000 1.180 64 L HN 0.075 nan 8.230 nan 0.000 0.487 65 G N -0.210 108.553 108.800 -0.061 0.000 2.321 65 G HA2 -0.269 3.709 3.960 0.031 0.000 0.287 65 G HA3 -0.269 3.709 3.960 0.031 0.000 0.287 65 G C -0.225 174.821 174.900 0.244 0.000 1.018 65 G CA -0.079 45.069 45.100 0.079 0.000 0.855 65 G HN 0.237 nan 8.290 nan 0.000 0.507 66 W N -1.093 120.179 121.300 -0.047 0.000 2.237 66 W HA 0.497 5.175 4.660 0.031 0.000 0.335 66 W C 1.971 178.478 176.519 -0.019 0.000 1.230 66 W CA -1.262 56.055 57.345 -0.046 0.000 1.253 66 W CB 0.044 29.461 29.460 -0.071 0.000 1.129 66 W HN 0.509 nan 8.180 nan 0.000 0.590 67 c N -0.971 117.708 118.600 0.132 0.000 2.419 67 c HA -0.029 4.559 4.570 0.031 0.000 0.283 67 c C 0.385 174.526 174.090 0.085 0.000 1.373 67 c CA 1.054 57.421 56.329 0.062 0.000 1.781 67 c CB -1.169 41.335 42.510 -0.010 0.000 1.886 67 c HN 0.620 nan 8.230 nan 0.000 0.520 68 D N -2.326 118.160 120.400 0.144 0.000 2.807 68 D HA 0.212 4.870 4.640 0.031 0.000 0.279 68 D C -1.035 175.422 176.300 0.261 0.000 1.247 68 D CA -0.384 53.709 54.000 0.155 0.000 0.749 68 D CB 1.234 42.085 40.800 0.084 0.000 1.264 68 D HN 0.081 nan 8.370 nan 0.000 0.421 69 V N 1.842 121.900 119.914 0.239 0.000 2.644 69 V HA 0.338 4.476 4.120 0.031 0.000 0.305 69 V C 1.670 177.945 176.094 0.302 0.000 1.053 69 V CA 1.653 64.108 62.300 0.259 0.000 1.186 69 V CB 0.901 32.808 31.823 0.140 0.000 0.895 69 V HN 0.721 nan 8.190 nan 0.000 0.490 70 G N 5.725 114.830 108.800 0.508 0.000 2.471 70 G HA2 -0.134 3.845 3.960 0.031 0.000 0.219 70 G HA3 -0.134 3.845 3.960 0.031 0.000 0.219 70 G C 0.262 175.141 174.900 -0.036 0.000 1.125 70 G CA 0.486 45.660 45.100 0.124 0.000 0.775 70 G HN 0.723 nan 8.290 nan 0.000 0.548 71 Y N -0.120 120.333 120.300 0.255 0.000 2.335 71 Y HA 0.326 4.895 4.550 0.032 0.000 0.323 71 Y C 1.427 177.280 175.900 -0.078 0.000 1.224 71 Y CA -1.186 56.950 58.100 0.059 0.000 1.241 71 Y CB 0.630 39.095 38.460 0.009 0.000 1.235 71 Y HN -0.155 nan 8.280 nan 0.000 0.492 72 N N 0.676 119.346 118.700 -0.049 0.000 2.300 72 N HA -0.009 4.749 4.740 0.031 0.000 0.179 72 N C -0.775 174.203 175.510 -0.886 0.000 1.016 72 N CA 1.190 53.988 53.050 -0.419 0.000 0.876 72 N CB 0.139 38.421 38.487 -0.343 0.000 0.979 72 N HN 0.406 nan 8.380 nan 0.000 0.432 73 F N -0.487 119.398 119.950 -0.108 0.000 2.645 73 F HA 0.479 5.023 4.527 0.028 0.000 0.310 73 F C -0.923 174.788 175.800 -0.149 0.000 1.102 73 F CA -0.906 56.999 58.000 -0.158 0.000 0.952 73 F CB 1.306 40.125 39.000 -0.302 0.000 1.326 73 F HN -0.341 nan 8.300 nan 0.000 0.456 74 L N 3.331 124.586 121.223 0.054 0.000 2.401 74 L HA 0.605 4.964 4.340 0.031 0.000 0.266 74 L C -1.156 175.661 176.870 -0.087 0.000 0.991 74 L CA -0.469 54.310 54.840 -0.102 0.000 0.818 74 L CB 1.941 43.909 42.059 -0.152 0.000 1.321 74 L HN 0.295 nan 8.230 nan 0.000 0.413 75 I N 1.900 122.332 120.570 -0.229 0.000 2.362 75 I HA 0.495 4.684 4.170 0.031 0.000 0.289 75 I C 0.681 176.767 176.117 -0.052 0.000 0.994 75 I CA -0.299 60.867 61.300 -0.224 0.000 1.158 75 I CB 1.149 38.736 38.000 -0.687 0.000 1.315 75 I HN 0.649 nan 8.210 nan 0.000 0.451 76 G N 4.105 112.956 108.800 0.085 0.000 2.451 76 G HA2 0.334 4.313 3.960 0.031 0.000 0.303 76 G HA3 0.334 4.313 3.960 0.031 0.000 0.303 76 G C 0.373 175.356 174.900 0.139 0.000 1.166 76 G CA -0.325 44.833 45.100 0.098 0.000 0.884 76 G HN 0.701 nan 8.290 nan 0.000 0.514 77 E N -0.153 120.139 120.200 0.155 0.000 2.511 77 E HA -0.073 4.296 4.350 0.031 0.000 0.196 77 E C 0.988 177.662 176.600 0.123 0.000 1.066 77 E CA 0.383 56.875 56.400 0.154 0.000 0.871 77 E CB 0.343 30.145 29.700 0.171 0.000 0.863 77 E HN 0.649 nan 8.360 nan 0.000 0.520 78 D N -0.675 119.801 120.400 0.127 0.000 2.349 78 D HA -0.015 4.643 4.640 0.031 0.000 0.224 78 D C 1.258 177.614 176.300 0.094 0.000 1.029 78 D CA 0.693 54.760 54.000 0.113 0.000 0.879 78 D CB 0.035 40.918 40.800 0.138 0.000 0.906 78 D HN 0.140 nan 8.370 nan 0.000 0.528 79 G N -0.000 108.855 108.800 0.093 0.000 2.143 79 G HA2 -0.243 3.735 3.960 0.031 0.000 0.249 79 G HA3 -0.243 3.735 3.960 0.031 0.000 0.249 79 G C -0.057 174.862 174.900 0.032 0.000 0.981 79 G CA 0.376 45.512 45.100 0.059 0.000 0.665 79 G HN 0.415 nan 8.290 nan 0.000 0.528 80 L N 0.022 121.280 121.223 0.059 0.000 2.334 80 L HA 0.701 5.059 4.340 0.031 0.000 0.273 80 L C 0.318 177.160 176.870 -0.047 0.000 1.013 80 L CA -1.353 53.464 54.840 -0.040 0.000 0.816 80 L CB 2.146 44.128 42.059 -0.129 0.000 1.278 80 L HN -0.099 nan 8.230 nan 0.000 0.431 81 V N 2.266 122.080 119.914 -0.166 0.000 2.350 81 V HA 0.267 4.405 4.120 0.031 0.000 0.276 81 V C -0.729 175.254 176.094 -0.185 0.000 1.028 81 V CA -0.407 61.820 62.300 -0.123 0.000 0.860 81 V CB 0.841 32.557 31.823 -0.179 0.000 0.990 81 V HN 0.391 nan 8.190 nan 0.000 0.453 82 Y N 2.665 122.917 120.300 -0.081 0.000 2.327 82 Y HA 0.303 4.865 4.550 0.019 0.000 0.336 82 Y C 0.796 176.739 175.900 0.072 0.000 1.035 82 Y CA -0.325 57.714 58.100 -0.101 0.000 1.165 82 Y CB 0.928 39.115 38.460 -0.455 0.000 1.181 82 Y HN 0.605 nan 8.280 nan 0.000 0.494 83 E N 2.369 122.785 120.200 0.360 0.000 2.376 83 E HA 0.219 4.587 4.350 0.031 0.000 0.266 83 E C 0.105 176.897 176.600 0.320 0.000 1.009 83 E CA 0.105 56.696 56.400 0.318 0.000 0.902 83 E CB 0.614 30.488 29.700 0.291 0.000 0.972 83 E HN 0.950 nan 8.360 nan 0.000 0.439 84 G N 3.701 112.478 108.800 -0.039 0.000 3.434 84 G HA2 0.061 4.039 3.960 0.031 0.000 0.197 84 G HA3 0.061 4.039 3.960 0.031 0.000 0.197 84 G C 0.531 175.385 174.900 -0.077 0.000 1.559 84 G CA -0.406 44.725 45.100 0.052 0.000 0.852 84 G HN 0.555 nan 8.290 nan 0.000 0.682 85 R N 0.467 120.880 120.500 -0.144 0.000 2.339 85 R HA 0.234 4.593 4.340 0.031 0.000 0.199 85 R C 1.359 177.512 176.300 -0.245 0.000 1.018 85 R CA 0.615 56.638 56.100 -0.129 0.000 1.036 85 R CB -0.428 29.832 30.300 -0.066 0.000 0.899 85 R HN 0.810 nan 8.270 nan 0.000 0.473 86 G N 0.219 108.679 108.800 -0.568 0.000 2.693 86 G HA2 -0.302 3.677 3.960 0.031 0.000 0.226 86 G HA3 -0.302 3.677 3.960 0.031 0.000 0.226 86 G C 0.074 174.671 174.900 -0.505 0.000 1.354 86 G CA -0.059 44.623 45.100 -0.698 0.000 0.873 86 G HN 0.438 nan 8.290 nan 0.000 0.562 87 W N -0.103 121.188 121.300 -0.015 0.000 2.658 87 W HA 0.185 4.865 4.660 0.033 0.000 0.263 87 W C 2.273 178.828 176.519 0.061 0.000 1.274 87 W CA 0.703 58.121 57.345 0.122 0.000 1.343 87 W CB 0.097 29.670 29.460 0.188 0.000 1.106 87 W HN 0.503 nan 8.180 nan 0.000 0.615 88 N N -0.375 118.472 118.700 0.245 0.000 2.187 88 N HA 0.111 4.869 4.740 0.031 0.000 0.212 88 N C -0.282 175.281 175.510 0.088 0.000 1.152 88 N CA 0.130 53.273 53.050 0.155 0.000 0.872 88 N CB 0.547 39.110 38.487 0.126 0.000 1.025 88 N HN -0.176 nan 8.380 nan 0.000 0.514 89 I N 1.266 121.870 120.570 0.057 0.000 2.389 89 I HA 0.161 4.349 4.170 0.031 0.000 0.288 89 I C 0.186 176.322 176.117 0.031 0.000 0.999 89 I CA -0.912 60.404 61.300 0.025 0.000 1.129 89 I CB 1.599 39.596 38.000 -0.004 0.000 1.288 89 I HN 0.028 nan 8.210 nan 0.000 0.444 90 K N 4.508 124.926 120.400 0.030 0.000 2.437 90 K HA 0.136 4.474 4.320 0.031 0.000 0.277 90 K C 0.642 177.251 176.600 0.014 0.000 1.073 90 K CA 0.190 56.497 56.287 0.034 0.000 1.105 90 K CB 0.423 32.921 32.500 -0.003 0.000 0.881 90 K HN 0.859 nan 8.250 nan 0.000 0.475 91 G N 2.414 111.274 108.800 0.100 0.000 2.570 91 G HA2 0.458 4.436 3.960 0.031 0.000 0.276 91 G HA3 0.458 4.436 3.960 0.031 0.000 0.276 91 G C -0.805 174.052 174.900 -0.072 0.000 1.346 91 G CA -0.210 44.974 45.100 0.140 0.000 1.034 91 G HN 0.757 nan 8.290 nan 0.000 0.512 92 A N -0.728 122.026 122.820 -0.109 0.000 3.127 92 A HA 0.598 4.936 4.320 0.031 0.000 0.319 92 A C -0.096 177.374 177.584 -0.190 0.000 1.104 92 A CA -0.136 51.665 52.037 -0.393 0.000 0.802 92 A CB -0.053 18.433 19.000 -0.856 0.000 1.193 92 A HN 0.999 nan 8.150 nan 0.000 0.479 93 H N -2.413 116.646 119.070 -0.019 0.000 3.771 93 H HA 0.602 5.177 4.556 0.032 0.000 0.260 93 H C 0.509 175.892 175.328 0.091 0.000 1.158 93 H CA 0.624 56.709 56.048 0.062 0.000 1.170 93 H CB 0.661 30.516 29.762 0.155 0.000 1.539 93 H HN 0.569 nan 8.280 nan 0.000 0.634 94 A N 0.852 123.582 122.820 -0.151 0.000 2.573 94 A HA 0.684 5.023 4.320 0.031 0.000 0.269 94 A C 0.912 178.590 177.584 0.156 0.000 0.901 94 A CA 0.093 52.207 52.037 0.129 0.000 1.066 94 A CB -0.422 18.690 19.000 0.187 0.000 1.221 94 A HN 1.038 nan 8.150 nan 0.000 0.483 95 G N 0.223 109.061 108.800 0.063 0.000 2.756 95 G HA2 -0.074 3.905 3.960 0.031 0.000 0.678 95 G HA3 -0.074 3.905 3.960 0.031 0.000 0.678 95 G C -1.743 173.165 174.900 0.012 0.000 1.349 95 G CA -0.213 44.927 45.100 0.067 0.000 0.847 95 G HN 0.114 nan 8.290 nan 0.000 0.548 96 P HA 0.066 nan 4.420 nan 0.000 0.223 96 P C 1.608 178.863 177.300 -0.076 0.000 1.151 96 P CA 2.015 65.085 63.100 -0.049 0.000 0.787 96 P CB 0.129 31.803 31.700 -0.043 0.000 0.788 97 T N -2.906 111.596 114.554 -0.086 0.000 3.044 97 T HA 0.033 4.402 4.350 0.031 0.000 0.255 97 T C 0.932 175.350 174.700 -0.470 0.000 1.073 97 T CA 0.741 62.675 62.100 -0.277 0.000 1.125 97 T CB -0.378 68.287 68.868 -0.338 0.000 0.908 97 T HN 0.158 nan 8.240 nan 0.000 0.480 98 W N 1.129 122.397 121.300 -0.053 0.000 2.735 98 W HA 0.309 4.988 4.660 0.032 0.000 0.264 98 W C 2.046 178.544 176.519 -0.034 0.000 1.233 98 W CA -0.618 56.702 57.345 -0.042 0.000 1.408 98 W CB -0.152 29.298 29.460 -0.018 0.000 1.038 98 W HN 0.041 nan 8.180 nan 0.000 0.603 99 N N 1.173 119.914 118.700 0.069 0.000 2.094 99 N HA -0.146 4.612 4.740 0.031 0.000 0.191 99 N C -0.951 174.574 175.510 0.024 0.000 1.023 99 N CA 1.637 54.637 53.050 -0.083 0.000 0.857 99 N CB -1.822 36.548 38.487 -0.194 0.000 1.013 99 N HN 0.121 nan 8.380 nan 0.000 0.426 100 P HA 0.074 nan 4.420 nan 0.000 0.253 100 P C 0.515 177.866 177.300 0.083 0.000 1.260 100 P CA 0.707 63.826 63.100 0.031 0.000 0.800 100 P CB -0.246 31.445 31.700 -0.015 0.000 1.162 101 I N -3.507 117.150 120.570 0.144 0.000 3.597 101 I HA 0.390 4.578 4.170 0.031 0.000 0.323 101 I C -0.355 176.001 176.117 0.398 0.000 1.535 101 I CA -0.647 60.790 61.300 0.228 0.000 1.028 101 I CB 0.396 38.508 38.000 0.186 0.000 1.354 101 I HN -0.186 nan 8.210 nan 0.000 0.544 102 S N 0.368 116.297 115.700 0.381 0.000 2.596 102 S HA 0.686 5.174 4.470 0.031 0.000 0.270 102 S C -1.174 173.663 174.600 0.396 0.000 1.155 102 S CA -0.768 57.705 58.200 0.456 0.000 0.827 102 S CB 2.455 65.992 63.200 0.562 0.000 1.130 102 S HN 0.086 nan 8.310 nan 0.000 0.467 103 I N 1.716 122.487 120.570 0.335 0.000 2.354 103 I HA 0.508 4.697 4.170 0.031 0.000 0.292 103 I C 0.690 176.855 176.117 0.080 0.000 0.989 103 I CA -0.232 61.218 61.300 0.249 0.000 1.188 103 I CB 0.977 39.163 38.000 0.310 0.000 1.342 103 I HN 1.031 nan 8.210 nan 0.000 0.457 104 G N 7.944 116.574 108.800 -0.284 0.000 2.428 104 G HA2 0.565 4.543 3.960 0.031 0.000 0.320 104 G HA3 0.565 4.543 3.960 0.031 0.000 0.320 104 G C -0.305 174.438 174.900 -0.262 0.000 1.098 104 G CA -0.376 44.273 45.100 -0.753 0.000 0.984 104 G HN 0.622 nan 8.290 nan 0.000 0.444 105 I N 0.787 121.297 120.570 -0.100 0.000 2.437 105 I HA 0.854 5.042 4.170 0.031 0.000 0.298 105 I C -0.457 175.551 176.117 -0.181 0.000 0.984 105 I CA -0.728 60.523 61.300 -0.083 0.000 1.214 105 I CB 2.448 40.408 38.000 -0.067 0.000 1.365 105 I HN 0.330 nan 8.210 nan 0.000 0.469 106 S N 5.247 120.743 115.700 -0.341 0.000 2.538 106 S HA 0.621 5.110 4.470 0.031 0.000 0.288 106 S C -1.099 173.337 174.600 -0.274 0.000 1.108 106 S CA -0.557 57.411 58.200 -0.388 0.000 0.971 106 S CB 0.996 63.514 63.200 -1.136 0.000 1.041 106 S HN 0.525 nan 8.310 nan 0.000 0.483 107 F N 3.742 123.661 119.950 -0.052 0.000 2.420 107 F HA 0.414 4.957 4.527 0.027 0.000 0.352 107 F C 0.932 176.833 175.800 0.168 0.000 1.108 107 F CA -0.528 57.502 58.000 0.050 0.000 1.162 107 F CB 1.111 40.103 39.000 -0.013 0.000 1.118 107 F HN 0.376 nan 8.300 nan 0.000 0.510 108 M N 4.286 124.017 119.600 0.218 0.000 2.538 108 M HA 0.384 4.883 4.480 0.031 0.000 0.327 108 M C 0.449 176.903 176.300 0.256 0.000 1.545 108 M CA 0.256 55.637 55.300 0.136 0.000 1.380 108 M CB -0.461 32.123 32.600 -0.028 0.000 1.657 108 M HN 0.854 nan 8.290 nan 0.000 0.459 109 G N 2.123 111.014 108.800 0.152 0.000 2.341 109 G HA2 0.008 3.987 3.960 0.031 0.000 0.293 109 G HA3 0.008 3.987 3.960 0.031 0.000 0.293 109 G C -2.034 172.580 174.900 -0.476 0.000 1.298 109 G CA -0.893 44.114 45.100 -0.156 0.000 0.868 109 G HN 0.511 nan 8.290 nan 0.000 0.540 110 N N -0.231 118.089 118.700 -0.634 0.000 2.446 110 N HA 0.478 5.237 4.740 0.031 0.000 0.265 110 N C -1.200 174.017 175.510 -0.489 0.000 0.975 110 N CA -0.465 52.351 53.050 -0.390 0.000 0.928 110 N CB 1.026 39.389 38.487 -0.207 0.000 1.160 110 N HN 0.422 nan 8.380 nan 0.000 0.495 111 Y N 3.019 123.547 120.300 0.380 0.000 2.764 111 Y HA 0.310 4.875 4.550 0.026 0.000 0.350 111 Y C 1.269 177.183 175.900 0.023 0.000 0.982 111 Y CA -0.340 57.821 58.100 0.102 0.000 1.431 111 Y CB 0.432 38.883 38.460 -0.014 0.000 1.326 111 Y HN 0.432 nan 8.280 nan 0.000 0.550 112 M N -0.075 119.589 119.600 0.106 0.000 2.441 112 M HA 0.129 4.628 4.480 0.031 0.000 0.244 112 M C 0.460 176.780 176.300 0.034 0.000 1.122 112 M CA 0.792 56.128 55.300 0.059 0.000 1.041 112 M CB 0.160 32.795 32.600 0.059 0.000 1.438 112 M HN 0.437 nan 8.290 nan 0.000 0.484 113 N N 0.034 118.754 118.700 0.034 0.000 1.938 113 N HA 0.161 4.919 4.740 0.031 0.000 0.225 113 N C -0.445 175.081 175.510 0.027 0.000 1.400 113 N CA 0.063 53.126 53.050 0.021 0.000 0.772 113 N CB 1.751 40.244 38.487 0.010 0.000 1.124 113 N HN 0.262 nan 8.380 nan 0.000 0.513 114 R N 0.422 120.955 120.500 0.056 0.000 2.854 114 R HA 0.658 5.017 4.340 0.031 0.000 0.271 114 R C -0.353 176.033 176.300 0.143 0.000 0.994 114 R CA -0.868 55.276 56.100 0.074 0.000 0.945 114 R CB 2.295 32.621 30.300 0.043 0.000 1.194 114 R HN -0.185 nan 8.270 nan 0.000 0.476 115 V N -1.119 118.840 119.914 0.075 0.000 2.769 115 V HA 0.626 4.765 4.120 0.031 0.000 0.312 115 V C -2.531 173.550 176.094 -0.021 0.000 1.058 115 V CA -2.796 59.496 62.300 -0.013 0.000 0.952 115 V CB 1.518 33.309 31.823 -0.053 0.000 1.019 115 V HN 0.573 nan 8.190 nan 0.000 0.445 116 P HA 0.376 nan 4.420 nan 0.000 0.278 116 P C -2.665 174.598 177.300 -0.062 0.000 1.238 116 P CA -1.424 61.550 63.100 -0.209 0.000 0.794 116 P CB 0.086 31.466 31.700 -0.534 0.000 0.955 117 P HA 0.079 nan 4.420 nan 0.000 0.269 117 P C -2.082 175.239 177.300 0.034 0.000 1.209 117 P CA -1.299 61.814 63.100 0.022 0.000 0.776 117 P CB -0.086 31.637 31.700 0.039 0.000 0.876 118 P HA -0.242 nan 4.420 nan 0.000 0.219 118 P C 1.680 179.010 177.300 0.050 0.000 1.158 118 P CA 2.162 65.285 63.100 0.038 0.000 0.895 118 P CB -0.314 31.402 31.700 0.027 0.000 0.792 119 R N -0.361 120.167 120.500 0.046 0.000 2.127 119 R HA -0.069 4.289 4.340 0.031 0.000 0.238 119 R C 2.048 178.389 176.300 0.067 0.000 1.134 119 R CA 1.786 57.914 56.100 0.046 0.000 0.975 119 R CB -1.339 28.986 30.300 0.041 0.000 0.865 119 R HN 0.093 nan 8.270 nan 0.000 0.447 120 A N 1.931 124.810 122.820 0.098 0.000 1.897 120 A HA 0.019 4.358 4.320 0.031 0.000 0.215 120 A C 2.327 180.047 177.584 0.226 0.000 1.181 120 A CA 0.945 53.074 52.037 0.153 0.000 0.620 120 A CB -0.363 18.760 19.000 0.204 0.000 0.821 120 A HN 0.291 nan 8.150 nan 0.000 0.443 121 L N -1.028 120.326 121.223 0.218 0.000 2.056 121 L HA -0.167 4.191 4.340 0.031 0.000 0.207 121 L C 2.850 179.801 176.870 0.135 0.000 1.078 121 L CA 1.268 56.270 54.840 0.269 0.000 0.749 121 L CB -0.571 41.611 42.059 0.204 0.000 0.901 121 L HN 0.361 nan 8.230 nan 0.000 0.433 122 R N 0.195 120.734 120.500 0.064 0.000 2.091 122 R HA -0.174 4.185 4.340 0.031 0.000 0.238 122 R C 2.454 178.746 176.300 -0.014 0.000 1.136 122 R CA 1.418 57.521 56.100 0.005 0.000 0.959 122 R CB -0.590 29.712 30.300 0.003 0.000 0.856 122 R HN 0.363 nan 8.270 nan 0.000 0.437 123 A N 1.437 124.258 122.820 0.003 0.000 1.892 123 A HA -0.201 4.138 4.320 0.031 0.000 0.218 123 A C 2.415 179.952 177.584 -0.078 0.000 1.188 123 A CA 2.001 54.014 52.037 -0.039 0.000 0.631 123 A CB -0.728 18.252 19.000 -0.033 0.000 0.822 123 A HN 0.431 nan 8.150 nan 0.000 0.447 124 A N -1.344 121.451 122.820 -0.041 0.000 1.873 124 A HA -0.163 4.175 4.320 0.031 0.000 0.215 124 A C 2.145 179.679 177.584 -0.084 0.000 1.186 124 A CA 1.606 53.609 52.037 -0.056 0.000 0.616 124 A CB -0.498 18.590 19.000 0.148 0.000 0.823 124 A HN 0.533 nan 8.150 nan 0.000 0.442 125 Q N -0.259 119.460 119.800 -0.135 0.000 2.050 125 Q HA -0.217 4.141 4.340 0.031 0.000 0.202 125 Q C 1.954 177.869 176.000 -0.141 0.000 0.980 125 Q CA 1.850 57.514 55.803 -0.232 0.000 0.840 125 Q CB -0.661 27.904 28.738 -0.287 0.000 0.898 125 Q HN 0.803 nan 8.270 nan 0.000 0.424 126 N N 0.844 119.479 118.700 -0.109 0.000 2.223 126 N HA -0.159 4.600 4.740 0.031 0.000 0.185 126 N C 1.646 177.104 175.510 -0.088 0.000 1.016 126 N CA 0.610 53.609 53.050 -0.085 0.000 0.863 126 N CB -0.197 38.248 38.487 -0.070 0.000 0.983 126 N HN 0.140 nan 8.380 nan 0.000 0.429 127 L N 0.431 121.582 121.223 -0.119 0.000 2.017 127 L HA 0.007 4.366 4.340 0.031 0.000 0.208 127 L C 1.876 178.715 176.870 -0.051 0.000 1.073 127 L CA 1.544 56.294 54.840 -0.150 0.000 0.745 127 L CB -0.809 41.070 42.059 -0.300 0.000 0.894 127 L HN 0.286 nan 8.230 nan 0.000 0.432 128 L N -0.435 120.732 121.223 -0.094 0.000 2.046 128 L HA -0.158 4.201 4.340 0.031 0.000 0.208 128 L C 2.739 179.524 176.870 -0.141 0.000 1.077 128 L CA 1.201 55.950 54.840 -0.152 0.000 0.747 128 L CB -1.181 40.754 42.059 -0.207 0.000 0.896 128 L HN 0.371 nan 8.230 nan 0.000 0.432 129 A N -0.579 122.190 122.820 -0.085 0.000 1.892 129 A HA -0.321 4.018 4.320 0.031 0.000 0.218 129 A C 2.528 180.062 177.584 -0.084 0.000 1.188 129 A CA 2.059 54.059 52.037 -0.060 0.000 0.631 129 A CB -1.430 17.541 19.000 -0.050 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.447 130 c N -0.700 117.858 118.600 -0.070 0.000 2.359 130 c HA -0.111 4.478 4.570 0.031 0.000 0.277 130 c C 2.993 176.966 174.090 -0.195 0.000 1.192 130 c CA 1.597 57.887 56.329 -0.065 0.000 1.759 130 c CB -1.642 40.886 42.510 0.031 0.000 2.038 130 c HN 0.666 nan 8.230 nan 0.000 0.448 131 G N -0.711 107.913 108.800 -0.294 0.000 2.499 131 G HA2 -0.151 3.828 3.960 0.031 0.000 0.221 131 G HA3 -0.151 3.828 3.960 0.031 0.000 0.221 131 G C 1.569 176.122 174.900 -0.579 0.000 1.109 131 G CA 1.410 45.954 45.100 -0.925 0.000 0.749 131 G HN 0.525 nan 8.290 nan 0.000 0.568 132 V N 0.938 120.667 119.914 -0.308 0.000 2.446 132 V HA 0.044 4.183 4.120 0.031 0.000 0.244 132 V C 3.219 179.220 176.094 -0.156 0.000 1.039 132 V CA 1.594 63.788 62.300 -0.178 0.000 1.045 132 V CB -0.605 31.187 31.823 -0.051 0.000 0.681 132 V HN 0.429 nan 8.190 nan 0.000 0.459 133 A N -0.010 122.724 122.820 -0.143 0.000 1.940 133 A HA -0.153 4.185 4.320 0.031 0.000 0.219 133 A C 2.172 179.674 177.584 -0.137 0.000 1.176 133 A CA 1.730 53.701 52.037 -0.110 0.000 0.631 133 A CB -0.540 18.409 19.000 -0.086 0.000 0.814 133 A HN 0.511 nan 8.150 nan 0.000 0.446 134 L N -1.822 119.272 121.223 -0.215 0.000 2.313 134 L HA 0.105 4.463 4.340 0.031 0.000 0.214 134 L C 1.881 178.621 176.870 -0.217 0.000 1.119 134 L CA 0.714 55.416 54.840 -0.229 0.000 0.809 134 L CB -0.261 41.589 42.059 -0.349 0.000 0.933 134 L HN 0.620 nan 8.230 nan 0.000 0.449 135 G N -1.014 107.648 108.800 -0.230 0.000 2.175 135 G HA2 -0.313 3.665 3.960 0.031 0.000 0.244 135 G HA3 -0.313 3.665 3.960 0.031 0.000 0.244 135 G C 1.017 175.797 174.900 -0.200 0.000 0.982 135 G CA 0.452 45.452 45.100 -0.168 0.000 0.641 135 G HN 0.393 nan 8.290 nan 0.000 0.527 136 A N -0.635 121.970 122.820 -0.358 0.000 1.930 136 A HA 0.541 4.880 4.320 0.031 0.000 0.217 136 A C 1.327 178.779 177.584 -0.221 0.000 1.175 136 A CA 1.378 53.199 52.037 -0.360 0.000 0.627 136 A CB -0.017 18.485 19.000 -0.829 0.000 0.815 136 A HN 0.747 nan 8.150 nan 0.000 0.443 137 L N -0.693 120.367 121.223 -0.271 0.000 2.322 137 L HA 0.407 4.766 4.340 0.031 0.000 0.269 137 L C 0.243 177.086 176.870 -0.045 0.000 1.012 137 L CA -1.099 53.657 54.840 -0.140 0.000 0.815 137 L CB 1.218 43.114 42.059 -0.271 0.000 1.295 137 L HN 0.192 nan 8.230 nan 0.000 0.438 138 R N 0.103 120.633 120.500 0.050 0.000 2.582 138 R HA 0.103 4.462 4.340 0.031 0.000 0.271 138 R C 1.171 177.560 176.300 0.148 0.000 1.078 138 R CA 0.097 56.237 56.100 0.067 0.000 1.127 138 R CB 1.145 31.478 30.300 0.055 0.000 1.038 138 R HN 0.827 nan 8.270 nan 0.000 0.500 139 S N 1.020 116.774 115.700 0.090 0.000 2.399 139 S HA -0.161 4.327 4.470 0.031 0.000 0.231 139 S C 1.081 175.759 174.600 0.130 0.000 1.022 139 S CA 1.163 59.429 58.200 0.110 0.000 0.983 139 S CB -0.186 63.046 63.200 0.054 0.000 0.803 139 S HN 0.762 nan 8.310 nan 0.000 0.480 140 N N 1.273 120.021 118.700 0.081 0.000 2.558 140 N HA 0.070 4.828 4.740 0.031 0.000 0.281 140 N C -0.243 175.276 175.510 0.016 0.000 1.219 140 N CA -0.919 52.151 53.050 0.034 0.000 0.942 140 N CB -1.009 37.475 38.487 -0.005 0.000 1.241 140 N HN 0.655 nan 8.380 nan 0.000 0.511 141 Y N -0.405 119.949 120.300 0.091 0.000 2.426 141 Y HA 0.412 4.981 4.550 0.031 0.000 0.344 141 Y C -0.103 175.879 175.900 0.136 0.000 1.256 141 Y CA -0.886 57.224 58.100 0.016 0.000 1.451 141 Y CB 0.454 38.891 38.460 -0.038 0.000 1.342 141 Y HN 0.023 nan 8.280 nan 0.000 0.600 142 E N 1.744 122.056 120.200 0.187 0.000 2.183 142 E HA 0.531 4.899 4.350 0.031 0.000 0.271 142 E C -1.355 175.471 176.600 0.375 0.000 0.919 142 E CA -1.114 55.415 56.400 0.215 0.000 0.781 142 E CB 2.269 32.086 29.700 0.196 0.000 1.140 142 E HN 0.542 nan 8.360 nan 0.000 0.402 143 V N 4.109 124.204 119.914 0.302 0.000 2.427 143 V HA 0.314 4.452 4.120 0.031 0.000 0.286 143 V C -0.040 176.058 176.094 0.007 0.000 1.034 143 V CA -0.680 61.796 62.300 0.292 0.000 0.893 143 V CB 1.061 33.162 31.823 0.463 0.000 0.982 143 V HN 0.522 nan 8.190 nan 0.000 0.452 144 K N 2.590 122.999 120.400 0.015 0.000 2.281 144 K HA 0.678 5.017 4.320 0.031 0.000 0.242 144 K C 0.141 176.762 176.600 0.035 0.000 0.971 144 K CA -0.463 55.742 56.287 -0.138 0.000 0.834 144 K CB 2.201 34.531 32.500 -0.283 0.000 1.181 144 K HN 0.795 nan 8.250 nan 0.000 0.435 145 G N -0.658 108.223 108.800 0.136 0.000 2.412 145 G HA2 0.140 4.118 3.960 0.031 0.000 0.318 145 G HA3 0.140 4.118 3.960 0.031 0.000 0.318 145 G C 0.676 175.700 174.900 0.208 0.000 1.146 145 G CA -0.255 44.998 45.100 0.255 0.000 0.882 145 G HN 0.824 nan 8.290 nan 0.000 0.501 146 H N 1.045 120.173 119.070 0.096 0.000 2.319 146 H HA -0.209 4.365 4.556 0.031 0.000 0.297 146 H C 2.618 177.950 175.328 0.006 0.000 1.097 146 H CA 1.833 57.919 56.048 0.064 0.000 1.285 146 H CB 0.310 30.148 29.762 0.127 0.000 1.368 146 H HN 0.607 nan 8.280 nan 0.000 0.495 147 R N 0.311 120.813 120.500 0.004 0.000 2.241 147 R HA -0.085 4.274 4.340 0.031 0.000 0.224 147 R C 0.903 177.154 176.300 -0.082 0.000 1.101 147 R CA 1.531 57.546 56.100 -0.142 0.000 0.995 147 R CB -0.029 30.108 30.300 -0.271 0.000 0.870 147 R HN 0.355 nan 8.270 nan 0.000 0.463 148 D N 0.988 121.386 120.400 -0.003 0.000 2.347 148 D HA -0.056 4.602 4.640 0.031 0.000 0.215 148 D C 1.663 177.898 176.300 -0.108 0.000 0.976 148 D CA 1.190 55.182 54.000 -0.014 0.000 0.884 148 D CB 0.605 41.418 40.800 0.021 0.000 0.915 148 D HN 0.380 nan 8.370 nan 0.000 0.526 149 V N -3.848 115.972 119.914 -0.157 0.000 3.451 149 V HA 0.310 4.449 4.120 0.031 0.000 0.288 149 V C 0.248 176.336 176.094 -0.009 0.000 1.502 149 V CA -0.222 61.955 62.300 -0.206 0.000 1.026 149 V CB 0.503 31.837 31.823 -0.816 0.000 0.840 149 V HN -0.151 nan 8.190 nan 0.000 0.437 150 Q N 1.258 121.044 119.800 -0.025 0.000 2.435 150 Q HA 0.431 4.790 4.340 0.031 0.000 0.282 150 Q C -3.126 172.814 176.000 -0.099 0.000 1.020 150 Q CA -1.688 54.105 55.803 -0.017 0.000 0.820 150 Q CB 3.196 31.946 28.738 0.020 0.000 1.436 150 Q HN 0.139 nan 8.270 nan 0.000 0.395 151 P HA 0.111 nan 4.420 nan 0.000 0.279 151 P C -0.782 176.445 177.300 -0.121 0.000 1.318 151 P CA 0.226 63.276 63.100 -0.083 0.000 0.819 151 P CB 0.759 32.436 31.700 -0.038 0.000 0.927 152 T N 2.244 116.694 114.554 -0.173 0.000 2.840 152 T HA 0.259 4.628 4.350 0.031 0.000 0.317 152 T C 0.833 175.453 174.700 -0.133 0.000 1.401 152 T CA -0.625 61.376 62.100 -0.165 0.000 1.028 152 T CB 0.825 69.496 68.868 -0.329 0.000 1.317 152 T HN 0.097 nan 8.240 nan 0.000 0.495 153 L N 1.427 122.622 121.223 -0.047 0.000 2.395 153 L HA 0.185 4.543 4.340 0.031 0.000 0.218 153 L C 1.579 178.414 176.870 -0.059 0.000 1.130 153 L CA 0.293 55.108 54.840 -0.042 0.000 0.826 153 L CB -0.128 41.952 42.059 0.034 0.000 0.941 153 L HN 0.560 nan 8.230 nan 0.000 0.451 154 S N 0.831 116.553 115.700 0.036 0.000 2.558 154 S HA 0.030 4.518 4.470 0.031 0.000 0.291 154 S C -1.484 173.094 174.600 -0.037 0.000 1.306 154 S CA -0.931 57.305 58.200 0.060 0.000 1.056 154 S CB 0.645 64.125 63.200 0.467 0.000 0.836 154 S HN 0.081 nan 8.310 nan 0.000 0.504 155 P HA 0.232 nan 4.420 nan 0.000 0.253 155 P C 0.336 177.146 177.300 -0.817 0.000 1.459 155 P CA 0.237 63.116 63.100 -0.369 0.000 0.908 155 P CB -0.710 30.949 31.700 -0.068 0.000 1.470 156 G N 0.738 109.160 108.800 -0.631 0.000 2.650 156 G HA2 -0.159 3.819 3.960 0.031 0.000 0.686 156 G HA3 -0.159 3.819 3.960 0.031 0.000 0.686 156 G C -0.058 174.784 174.900 -0.096 0.000 1.205 156 G CA -0.469 44.463 45.100 -0.280 0.000 0.781 156 G HN -0.020 nan 8.290 nan 0.000 0.648 157 D N 0.239 120.620 120.400 -0.031 0.000 2.097 157 D HA -0.053 4.606 4.640 0.031 0.000 0.197 157 D C 2.632 178.938 176.300 0.011 0.000 0.984 157 D CA 1.190 55.191 54.000 0.001 0.000 0.826 157 D CB 0.033 40.828 40.800 -0.008 0.000 0.973 157 D HN 0.516 nan 8.370 nan 0.000 0.460 158 R N 0.155 120.649 120.500 -0.010 0.000 2.092 158 R HA -0.059 4.299 4.340 0.031 0.000 0.231 158 R C 2.207 178.431 176.300 -0.126 0.000 1.119 158 R CA 0.357 56.429 56.100 -0.047 0.000 0.970 158 R CB -0.457 29.829 30.300 -0.024 0.000 0.864 158 R HN 0.168 nan 8.270 nan 0.000 0.440 159 L N 0.329 121.459 121.223 -0.156 0.000 2.056 159 L HA -0.155 4.203 4.340 0.031 0.000 0.207 159 L C 2.145 178.820 176.870 -0.324 0.000 1.078 159 L CA 1.592 56.230 54.840 -0.337 0.000 0.749 159 L CB -0.944 40.849 42.059 -0.442 0.000 0.901 159 L HN 0.056 nan 8.230 nan 0.000 0.433 160 Y N 0.757 120.882 120.300 -0.292 0.000 2.165 160 Y HA -0.288 4.279 4.550 0.030 0.000 0.286 160 Y C 2.618 178.341 175.900 -0.296 0.000 1.155 160 Y CA 2.271 60.213 58.100 -0.263 0.000 1.164 160 Y CB -0.230 38.121 38.460 -0.180 0.000 0.978 160 Y HN 0.429 nan 8.280 nan 0.000 0.513 161 E N -0.055 120.010 120.200 -0.225 0.000 2.049 161 E HA -0.253 4.116 4.350 0.031 0.000 0.198 161 E C 2.159 178.525 176.600 -0.390 0.000 1.007 161 E CA 2.029 58.270 56.400 -0.266 0.000 0.809 161 E CB -0.364 29.255 29.700 -0.134 0.000 0.749 161 E HN 0.575 nan 8.360 nan 0.000 0.450 162 I N 1.400 121.740 120.570 -0.385 0.000 2.226 162 I HA -0.257 3.932 4.170 0.031 0.000 0.245 162 I C 2.511 178.188 176.117 -0.732 0.000 1.100 162 I CA 0.960 62.014 61.300 -0.410 0.000 1.374 162 I CB -0.332 37.463 38.000 -0.343 0.000 1.057 162 I HN 0.331 nan 8.210 nan 0.000 0.413 163 I N -0.739 119.199 120.570 -1.054 0.000 2.830 163 I HA -0.212 3.977 4.170 0.031 0.000 0.263 163 I C 1.985 177.571 176.117 -0.885 0.000 1.230 163 I CA 1.328 61.751 61.300 -1.462 0.000 1.480 163 I CB -0.434 36.793 38.000 -1.289 0.000 1.095 163 I HN 0.370 nan 8.210 nan 0.000 0.455 164 Q N 1.321 120.540 119.800 -0.969 0.000 2.230 164 Q HA -0.125 4.234 4.340 0.031 0.000 0.202 164 Q C 2.310 177.927 176.000 -0.638 0.000 0.963 164 Q CA 2.147 57.205 55.803 -1.242 0.000 0.866 164 Q CB -0.047 28.080 28.738 -1.018 0.000 0.931 164 Q HN 0.781 nan 8.270 nan 0.000 0.452 165 T N -2.563 111.779 114.554 -0.353 0.000 2.942 165 T HA -0.102 4.266 4.350 0.031 0.000 0.265 165 T C 0.467 175.243 174.700 0.127 0.000 1.062 165 T CA -0.242 61.804 62.100 -0.090 0.000 1.139 165 T CB -0.227 68.626 68.868 -0.026 0.000 0.883 165 T HN 0.089 nan 8.240 nan 0.000 0.468 166 W N 2.815 124.080 121.300 -0.057 0.000 2.480 166 W HA 0.256 4.932 4.660 0.028 0.000 0.337 166 W C 2.032 178.594 176.519 0.073 0.000 1.201 166 W CA -0.371 56.998 57.345 0.041 0.000 1.309 166 W CB -0.461 29.065 29.460 0.109 0.000 1.168 166 W HN 0.260 nan 8.180 nan 0.000 0.566 167 S N 2.115 117.948 115.700 0.222 0.000 2.368 167 S HA -0.307 4.182 4.470 0.031 0.000 0.226 167 S C 1.499 176.088 174.600 -0.018 0.000 1.044 167 S CA 2.158 60.388 58.200 0.050 0.000 1.062 167 S CB -0.323 62.849 63.200 -0.047 0.000 0.931 167 S HN 0.563 nan 8.310 nan 0.000 0.440 168 H N -1.317 117.798 119.070 0.075 0.000 2.556 168 H HA 0.245 4.820 4.556 0.031 0.000 0.268 168 H C 0.208 175.607 175.328 0.117 0.000 0.996 168 H CA 0.320 56.355 56.048 -0.022 0.000 1.157 168 H CB -0.282 29.303 29.762 -0.295 0.000 1.355 168 H HN 0.521 nan 8.280 nan 0.000 0.597 169 Y N 1.673 122.103 120.300 0.216 0.000 2.578 169 Y HA 0.142 4.710 4.550 0.030 0.000 0.339 169 Y C 0.351 176.308 175.900 0.096 0.000 1.231 169 Y CA -0.230 57.964 58.100 0.157 0.000 1.461 169 Y CB 0.359 38.871 38.460 0.086 0.000 1.323 169 Y HN 0.049 nan 8.280 nan 0.000 0.590 170 R N 4.724 124.867 120.500 -0.594 0.000 2.512 170 R HA 0.588 4.947 4.340 0.031 0.000 0.291 170 R C -0.654 175.458 176.300 -0.313 0.000 1.097 170 R CA -0.029 55.925 56.100 -0.242 0.000 0.940 170 R CB 0.428 30.695 30.300 -0.055 0.000 1.198 170 R HN 1.030 nan 8.270 nan 0.000 0.429 171 A N 0.000 122.832 122.820 0.020 0.000 2.254 171 A HA 0.000 4.339 4.320 0.031 0.000 0.244 171 A CA 0.000 52.110 52.037 0.122 0.000 0.836 171 A CB 0.000 19.060 19.000 0.100 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486