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 2amt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 R N 1.286 121.822 120.500 0.060 0.000 2.561 2 R HA 0.580 4.921 4.340 0.001 0.000 0.297 2 R C -1.317 174.981 176.300 -0.004 0.000 0.969 2 R CA -0.552 55.558 56.100 0.018 0.000 0.879 2 R CB 2.550 32.826 30.300 -0.040 0.000 1.178 2 R HN 0.210 nan 8.270 nan 0.000 0.445 3 I N 0.696 121.266 120.570 0.000 0.000 2.437 3 I HA 0.596 4.766 4.170 0.001 0.000 0.298 3 I C -0.072 176.049 176.117 0.006 0.000 0.984 3 I CA -0.114 61.193 61.300 0.010 0.000 1.214 3 I CB 1.883 39.896 38.000 0.023 0.000 1.365 3 I HN 0.696 nan 8.210 nan 0.000 0.469 4 G N 5.169 113.983 108.800 0.022 0.000 2.612 4 G HA2 0.393 4.354 3.960 0.001 0.000 0.298 4 G HA3 0.393 4.354 3.960 0.001 0.000 0.298 4 G C -1.884 173.074 174.900 0.096 0.000 1.336 4 G CA -0.379 44.745 45.100 0.039 0.000 0.953 4 G HN 0.719 nan 8.290 nan 0.000 0.482 5 H N 0.070 119.149 119.070 0.014 0.000 2.600 5 H HA 0.689 5.246 4.556 0.001 0.000 0.357 5 H C -0.680 174.681 175.328 0.055 0.000 1.106 5 H CA -0.392 55.676 56.048 0.033 0.000 1.193 5 H CB 1.992 31.771 29.762 0.028 0.000 1.594 5 H HN 0.795 nan 8.280 nan 0.000 0.526 6 G N 3.495 111.987 108.800 -0.513 0.000 2.542 6 G HA2 0.463 4.424 3.960 0.001 0.000 0.311 6 G HA3 0.463 4.424 3.960 0.001 0.000 0.311 6 G C -2.157 172.558 174.900 -0.309 0.000 1.298 6 G CA -0.553 44.385 45.100 -0.271 0.000 0.973 6 G HN 0.412 nan 8.290 nan 0.000 0.487 7 F N 1.655 121.493 119.950 -0.187 0.000 2.574 7 F HA 0.647 5.175 4.527 0.001 0.000 0.313 7 F C -1.578 174.207 175.800 -0.025 0.000 1.130 7 F CA -0.885 57.072 58.000 -0.071 0.000 0.936 7 F CB 2.664 41.711 39.000 0.078 0.000 1.219 7 F HN 0.461 nan 8.300 nan 0.000 0.445 8 D N 3.653 123.611 120.400 -0.736 0.000 2.756 8 D HA 0.715 5.356 4.640 0.001 0.000 0.226 8 D C -1.801 174.058 176.300 -0.736 0.000 1.186 8 D CA -0.224 53.434 54.000 -0.570 0.000 0.845 8 D CB 2.824 43.480 40.800 -0.239 0.000 1.610 8 D HN 0.349 nan 8.370 nan 0.000 0.465 9 V N 3.253 122.832 119.914 -0.559 0.000 2.760 9 V HA 0.471 4.592 4.120 0.001 0.000 0.309 9 V C -0.963 174.833 176.094 -0.496 0.000 1.077 9 V CA -0.696 61.369 62.300 -0.393 0.000 0.910 9 V CB 2.154 33.838 31.823 -0.232 0.000 1.008 9 V HN 0.607 nan 8.190 nan 0.000 0.424 10 H N 2.057 121.040 119.070 -0.146 0.000 2.679 10 H HA 0.713 5.270 4.556 0.001 0.000 0.360 10 H C -0.020 175.178 175.328 -0.217 0.000 1.105 10 H CA -0.256 55.705 56.048 -0.145 0.000 1.196 10 H CB 2.296 31.983 29.762 -0.125 0.000 1.636 10 H HN 0.826 nan 8.280 nan 0.000 0.531 11 A N 3.360 126.167 122.820 -0.021 0.000 2.340 11 A HA 0.419 4.740 4.320 0.001 0.000 0.268 11 A C -0.307 177.241 177.584 -0.060 0.000 1.100 11 A CA -0.382 51.613 52.037 -0.069 0.000 0.803 11 A CB 0.014 19.012 19.000 -0.003 0.000 1.043 11 A HN 0.555 nan 8.150 nan 0.000 0.488 12 F N 0.755 120.769 119.950 0.106 0.000 2.459 12 F HA 0.480 5.008 4.527 0.001 0.000 0.346 12 F C 1.283 177.122 175.800 0.065 0.000 1.128 12 F CA 1.337 59.398 58.000 0.102 0.000 1.268 12 F CB 1.228 40.316 39.000 0.147 0.000 1.161 12 F HN 0.757 nan 8.300 nan 0.000 0.583 13 G N 0.925 109.892 108.800 0.278 0.000 2.498 13 G HA2 0.490 4.450 3.960 0.001 0.000 0.301 13 G HA3 0.490 4.450 3.960 0.001 0.000 0.301 13 G C -0.647 174.307 174.900 0.089 0.000 1.577 13 G CA -0.042 45.139 45.100 0.135 0.000 0.868 13 G HN 1.148 nan 8.290 nan 0.000 0.599 14 G N 0.306 109.134 108.800 0.045 0.000 2.645 14 G HA2 -0.047 3.913 3.960 0.001 0.000 0.239 14 G HA3 -0.047 3.913 3.960 0.001 0.000 0.239 14 G C -0.088 174.819 174.900 0.011 0.000 1.331 14 G CA 0.279 45.390 45.100 0.018 0.000 0.890 14 G HN 0.938 nan 8.290 nan 0.000 0.572 15 E N 0.001 120.201 120.200 0.001 0.000 2.250 15 E HA 0.528 4.879 4.350 0.001 0.000 0.269 15 E C 1.056 177.662 176.600 0.010 0.000 1.018 15 E CA -0.260 56.133 56.400 -0.012 0.000 0.873 15 E CB 1.221 30.908 29.700 -0.021 0.000 1.134 15 E HN 0.864 nan 8.360 nan 0.000 0.403 16 G N 1.543 110.346 108.800 0.005 0.000 2.611 16 G HA2 0.227 4.188 3.960 0.001 0.000 0.273 16 G HA3 0.227 4.188 3.960 0.001 0.000 0.273 16 G C -2.054 172.859 174.900 0.022 0.000 1.305 16 G CA -0.604 44.521 45.100 0.041 0.000 1.010 16 G HN 0.349 nan 8.290 nan 0.000 0.509 17 P HA 0.395 nan 4.420 nan 0.000 0.279 17 P C -0.087 177.244 177.300 0.051 0.000 1.276 17 P CA -0.521 62.606 63.100 0.045 0.000 0.801 17 P CB 1.146 32.857 31.700 0.019 0.000 1.127 18 I N -2.142 118.465 120.570 0.062 0.000 2.664 18 I HA 0.567 4.738 4.170 0.001 0.000 0.308 18 I C -0.122 175.982 176.117 -0.022 0.000 0.984 18 I CA -1.153 60.170 61.300 0.038 0.000 1.213 18 I CB 1.316 39.366 38.000 0.083 0.000 1.379 18 I HN 0.176 nan 8.210 nan 0.000 0.501 19 I N 5.553 126.096 120.570 -0.046 0.000 2.382 19 I HA 0.456 4.626 4.170 0.001 0.000 0.286 19 I C -1.192 174.877 176.117 -0.079 0.000 1.002 19 I CA -0.564 60.700 61.300 -0.059 0.000 1.135 19 I CB 0.871 38.834 38.000 -0.063 0.000 1.288 19 I HN 0.459 nan 8.210 nan 0.000 0.448 20 I N 7.377 127.910 120.570 -0.062 0.000 2.447 20 I HA 0.360 4.530 4.170 0.001 0.000 0.287 20 I C 0.998 177.106 176.117 -0.016 0.000 1.023 20 I CA -0.502 60.762 61.300 -0.061 0.000 1.083 20 I CB 0.859 38.819 38.000 -0.067 0.000 1.245 20 I HN 0.864 nan 8.210 nan 0.000 0.434 21 G N 4.617 113.405 108.800 -0.021 0.000 2.225 21 G HA2 -0.137 3.824 3.960 0.001 0.000 0.267 21 G HA3 -0.137 3.824 3.960 0.001 0.000 0.267 21 G C 1.037 176.012 174.900 0.126 0.000 1.024 21 G CA 0.767 45.886 45.100 0.031 0.000 0.784 21 G HN 1.681 nan 8.290 nan 0.000 0.507 22 G N -3.265 105.575 108.800 0.067 0.000 2.176 22 G HA2 -0.025 3.935 3.960 0.001 0.000 0.253 22 G HA3 -0.025 3.935 3.960 0.001 0.000 0.253 22 G C 0.334 175.345 174.900 0.184 0.000 0.979 22 G CA 0.529 45.664 45.100 0.058 0.000 0.641 22 G HN 1.667 nan 8.290 nan 0.000 0.530 23 V N 1.989 122.021 119.914 0.196 0.000 2.370 23 V HA 0.454 4.575 4.120 0.001 0.000 0.283 23 V C 0.849 176.968 176.094 0.041 0.000 1.023 23 V CA -0.925 61.488 62.300 0.188 0.000 0.857 23 V CB 1.400 33.311 31.823 0.146 0.000 0.985 23 V HN 0.363 nan 8.190 nan 0.000 0.443 24 R N 5.453 125.978 120.500 0.042 0.000 2.351 24 R HA 0.478 4.818 4.340 0.001 0.000 0.318 24 R C -0.870 175.387 176.300 -0.072 0.000 1.055 24 R CA 0.002 56.095 56.100 -0.011 0.000 0.968 24 R CB 0.421 30.727 30.300 0.011 0.000 0.974 24 R HN 0.578 nan 8.270 nan 0.000 0.439 25 I N 5.471 125.963 120.570 -0.130 0.000 2.382 25 I HA 0.255 4.425 4.170 0.001 0.000 0.286 25 I C -2.001 174.075 176.117 -0.068 0.000 1.002 25 I CA -2.764 58.393 61.300 -0.237 0.000 1.135 25 I CB 2.105 39.840 38.000 -0.443 0.000 1.288 25 I HN 0.320 nan 8.210 nan 0.000 0.448 26 P HA 0.036 nan 4.420 nan 0.000 0.267 26 P C -1.419 175.963 177.300 0.137 0.000 1.209 26 P CA 0.378 63.508 63.100 0.050 0.000 0.763 26 P CB 0.578 32.305 31.700 0.045 0.000 0.816 27 Y N 1.468 121.737 120.300 -0.051 0.000 2.581 27 Y HA 0.157 4.708 4.550 0.001 0.000 0.337 27 Y C 1.061 176.906 175.900 -0.091 0.000 1.108 27 Y CA -0.880 57.174 58.100 -0.077 0.000 1.033 27 Y CB 1.547 39.954 38.460 -0.088 0.000 1.318 27 Y HN 0.219 nan 8.280 nan 0.000 0.459 28 E N 1.429 121.180 120.200 -0.749 0.000 2.160 28 E HA -0.076 4.275 4.350 0.001 0.000 0.195 28 E C -0.491 175.851 176.600 -0.430 0.000 0.991 28 E CA 1.442 57.506 56.400 -0.560 0.000 0.810 28 E CB 0.078 29.403 29.700 -0.626 0.000 0.742 28 E HN 0.369 nan 8.360 nan 0.000 0.466 29 K N -0.563 119.528 120.400 -0.516 0.000 2.340 29 K HA 0.579 4.900 4.320 0.001 0.000 0.244 29 K C 0.085 176.765 176.600 0.135 0.000 0.973 29 K CA -0.613 55.581 56.287 -0.155 0.000 0.828 29 K CB 2.130 34.505 32.500 -0.209 0.000 1.226 29 K HN 0.053 nan 8.250 nan 0.000 0.437 30 G N 0.751 109.649 108.800 0.165 0.000 2.535 30 G HA2 0.495 4.455 3.960 0.001 0.000 0.303 30 G HA3 0.495 4.455 3.960 0.001 0.000 0.303 30 G C -0.871 174.217 174.900 0.314 0.000 1.237 30 G CA -0.813 44.406 45.100 0.199 0.000 0.986 30 G HN 0.358 nan 8.290 nan 0.000 0.494 31 L N 0.446 121.771 121.223 0.169 0.000 2.265 31 L HA 0.284 4.625 4.340 0.001 0.000 0.289 31 L C -0.460 176.394 176.870 -0.026 0.000 1.033 31 L CA -0.788 54.093 54.840 0.069 0.000 0.814 31 L CB 1.592 43.624 42.059 -0.044 0.000 1.203 31 L HN 0.243 nan 8.230 nan 0.000 0.423 32 L N 4.725 125.949 121.223 0.002 0.000 2.385 32 L HA 0.573 4.914 4.340 0.001 0.000 0.281 32 L C 0.056 176.889 176.870 -0.062 0.000 1.106 32 L CA 0.537 55.362 54.840 -0.025 0.000 0.856 32 L CB 0.293 42.364 42.059 0.021 0.000 1.186 32 L HN 0.722 nan 8.230 nan 0.000 0.453 33 A N 3.444 126.183 122.820 -0.135 0.000 2.608 33 A HA 0.376 4.697 4.320 0.001 0.000 0.292 33 A C 0.067 177.565 177.584 -0.143 0.000 1.066 33 A CA -0.591 51.377 52.037 -0.114 0.000 0.676 33 A CB 0.659 19.459 19.000 -0.333 0.000 1.277 33 A HN 0.682 nan 8.150 nan 0.000 0.413 34 H N 0.510 119.579 119.070 -0.001 0.000 2.547 34 H HA 0.085 4.641 4.556 0.001 0.000 0.266 34 H C 1.240 176.565 175.328 -0.005 0.000 0.988 34 H CA 1.197 57.246 56.048 0.002 0.000 1.147 34 H CB 0.334 30.105 29.762 0.015 0.000 1.365 34 H HN 0.731 nan 8.280 nan 0.000 0.589 35 S N 0.356 116.094 115.700 0.064 0.000 2.667 35 S HA 0.045 4.516 4.470 0.001 0.000 0.292 35 S C 1.077 175.661 174.600 -0.026 0.000 1.108 35 S CA -0.319 57.903 58.200 0.036 0.000 0.992 35 S CB 1.180 64.431 63.200 0.086 0.000 1.269 35 S HN 0.188 nan 8.310 nan 0.000 0.528 36 D N -0.874 119.514 120.400 -0.019 0.000 2.363 36 D HA 0.177 4.817 4.640 0.001 0.000 0.220 36 D C 1.307 177.510 176.300 -0.162 0.000 0.994 36 D CA 0.764 54.718 54.000 -0.077 0.000 0.890 36 D CB -1.006 39.755 40.800 -0.064 0.000 0.906 36 D HN 1.305 nan 8.370 nan 0.000 0.530 37 G N 0.571 109.227 108.800 -0.240 0.000 2.198 37 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 37 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 37 G C -0.289 174.365 174.900 -0.409 0.000 1.042 37 G CA 0.101 44.862 45.100 -0.565 0.000 0.791 37 G HN 0.491 nan 8.290 nan 0.000 0.502 38 D N 0.928 121.030 120.400 -0.497 0.000 2.470 38 D HA 0.320 4.961 4.640 0.001 0.000 0.226 38 D C 2.118 178.094 176.300 -0.539 0.000 1.196 38 D CA 0.331 54.063 54.000 -0.446 0.000 0.979 38 D CB 0.507 41.088 40.800 -0.365 0.000 1.059 38 D HN 0.421 nan 8.370 nan 0.000 0.515 39 V N 2.668 122.465 119.914 -0.194 0.000 2.324 39 V HA -0.272 3.848 4.120 0.001 0.000 0.250 39 V C 2.357 178.373 176.094 -0.130 0.000 1.060 39 V CA 1.795 64.041 62.300 -0.091 0.000 1.042 39 V CB -1.225 30.553 31.823 -0.075 0.000 0.650 39 V HN 0.438 nan 8.190 nan 0.000 0.450 40 A N 0.866 123.609 122.820 -0.129 0.000 1.865 40 A HA -0.077 4.243 4.320 0.001 0.000 0.217 40 A C 2.294 179.833 177.584 -0.076 0.000 1.191 40 A CA 2.288 54.270 52.037 -0.091 0.000 0.623 40 A CB -0.687 18.272 19.000 -0.070 0.000 0.826 40 A HN 0.562 nan 8.150 nan 0.000 0.444 41 L N -1.655 119.506 121.223 -0.103 0.000 2.156 41 L HA -0.151 4.190 4.340 0.001 0.000 0.208 41 L C 2.507 179.412 176.870 0.057 0.000 1.095 41 L CA 1.350 56.163 54.840 -0.045 0.000 0.770 41 L CB -0.755 41.268 42.059 -0.060 0.000 0.914 41 L HN 0.565 nan 8.230 nan 0.000 0.439 42 H N -0.550 118.516 119.070 -0.007 0.000 2.357 42 H HA -0.082 4.475 4.556 0.001 0.000 0.301 42 H C 2.360 177.674 175.328 -0.024 0.000 1.082 42 H CA 0.746 56.797 56.048 0.004 0.000 1.342 42 H CB 0.142 29.923 29.762 0.033 0.000 1.389 42 H HN 0.372 nan 8.280 nan 0.000 0.511 43 A N 1.138 123.992 122.820 0.057 0.000 1.930 43 A HA -0.133 4.188 4.320 0.001 0.000 0.217 43 A C 2.263 179.827 177.584 -0.033 0.000 1.175 43 A CA 1.124 53.143 52.037 -0.030 0.000 0.627 43 A CB -0.534 18.406 19.000 -0.100 0.000 0.815 43 A HN 0.312 nan 8.150 nan 0.000 0.443 44 L N -0.170 121.040 121.223 -0.020 0.000 2.046 44 L HA -0.096 4.244 4.340 0.001 0.000 0.208 44 L C 2.390 179.261 176.870 0.001 0.000 1.077 44 L CA 2.787 57.612 54.840 -0.026 0.000 0.747 44 L CB -1.051 40.988 42.059 -0.034 0.000 0.896 44 L HN 0.354 nan 8.230 nan 0.000 0.432 45 T N -0.512 114.068 114.554 0.043 0.000 2.708 45 T HA -0.168 4.182 4.350 0.001 0.000 0.266 45 T C 1.507 176.241 174.700 0.057 0.000 1.037 45 T CA 1.598 63.744 62.100 0.075 0.000 1.146 45 T CB -0.383 68.561 68.868 0.126 0.000 0.865 45 T HN 0.363 nan 8.240 nan 0.000 0.435 46 D N 1.157 121.582 120.400 0.041 0.000 2.117 46 D HA 0.005 4.645 4.640 0.001 0.000 0.197 46 D C 2.324 178.630 176.300 0.011 0.000 0.987 46 D CA 1.190 55.205 54.000 0.024 0.000 0.829 46 D CB -0.481 40.333 40.800 0.023 0.000 0.961 46 D HN 0.392 nan 8.370 nan 0.000 0.460 47 A N 0.247 123.060 122.820 -0.012 0.000 1.902 47 A HA -0.115 4.205 4.320 0.001 0.000 0.217 47 A C 2.348 179.931 177.584 -0.001 0.000 1.181 47 A CA 0.947 52.973 52.037 -0.019 0.000 0.623 47 A CB -0.691 18.278 19.000 -0.051 0.000 0.818 47 A HN 0.218 nan 8.150 nan 0.000 0.443 48 L N -0.840 120.391 121.223 0.014 0.000 2.072 48 L HA -0.105 4.236 4.340 0.001 0.000 0.205 48 L C 2.509 179.399 176.870 0.033 0.000 1.079 48 L CA 0.878 55.746 54.840 0.047 0.000 0.752 48 L CB -0.446 41.676 42.059 0.106 0.000 0.906 48 L HN 0.340 nan 8.230 nan 0.000 0.436 49 L N -0.589 120.653 121.223 0.031 0.000 2.093 49 L HA -0.108 4.232 4.340 0.001 0.000 0.208 49 L C 2.617 179.473 176.870 -0.024 0.000 1.085 49 L CA 1.208 56.049 54.840 0.002 0.000 0.755 49 L CB -1.009 41.049 42.059 -0.002 0.000 0.904 49 L HN 0.326 nan 8.230 nan 0.000 0.435 50 G N -0.473 108.321 108.800 -0.011 0.000 2.408 50 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 50 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 50 G C 1.750 176.628 174.900 -0.036 0.000 1.150 50 G CA 0.719 45.816 45.100 -0.006 0.000 0.776 50 G HN 0.454 nan 8.290 nan 0.000 0.542 51 A N 0.822 123.601 122.820 -0.067 0.000 2.015 51 A HA 0.407 4.728 4.320 0.001 0.000 0.219 51 A C 2.535 179.945 177.584 -0.291 0.000 1.163 51 A CA 1.878 53.835 52.037 -0.134 0.000 0.646 51 A CB -0.370 18.554 19.000 -0.127 0.000 0.806 51 A HN 0.739 nan 8.150 nan 0.000 0.448 52 A N -1.664 120.969 122.820 -0.311 0.000 2.251 52 A HA 0.512 4.833 4.320 0.001 0.000 0.209 52 A C 1.395 178.937 177.584 -0.070 0.000 1.187 52 A CA 1.043 52.849 52.037 -0.386 0.000 0.823 52 A CB -0.864 17.992 19.000 -0.239 0.000 0.846 52 A HN 1.952 nan 8.150 nan 0.000 0.486 53 A N -1.244 121.544 122.820 -0.054 0.000 2.745 53 A HA -0.163 4.157 4.320 0.001 0.000 0.296 53 A C 0.637 178.222 177.584 0.000 0.000 1.500 53 A CA 1.196 53.230 52.037 -0.007 0.000 0.766 53 A CB -2.290 16.722 19.000 0.020 0.000 1.030 53 A HN 0.641 nan 8.150 nan 0.000 0.489 54 L N -1.191 120.023 121.223 -0.014 0.000 2.791 54 L HA 0.458 4.798 4.340 0.001 0.000 0.239 54 L C 1.745 178.591 176.870 -0.040 0.000 1.203 54 L CA 0.528 55.353 54.840 -0.024 0.000 1.002 54 L CB -0.310 41.732 42.059 -0.029 0.000 1.295 54 L HN 1.364 nan 8.230 nan 0.000 0.504 55 G N 1.487 110.272 108.800 -0.026 0.000 2.652 55 G HA2 -0.313 3.648 3.960 0.001 0.000 0.278 55 G HA3 -0.313 3.648 3.960 0.001 0.000 0.278 55 G C -0.486 174.401 174.900 -0.021 0.000 1.263 55 G CA 0.246 45.331 45.100 -0.025 0.000 0.966 55 G HN 0.491 nan 8.290 nan 0.000 0.544 56 D N -1.577 118.801 120.400 -0.036 0.000 2.759 56 D HA 0.552 5.193 4.640 0.001 0.000 0.321 56 D C 1.154 177.425 176.300 -0.049 0.000 1.267 56 D CA -0.109 53.877 54.000 -0.023 0.000 0.933 56 D CB 0.334 41.134 40.800 -0.000 0.000 1.431 56 D HN 0.858 nan 8.370 nan 0.000 0.504 57 I N 0.078 120.645 120.570 -0.005 0.000 2.335 57 I HA -0.050 4.120 4.170 0.001 0.000 0.251 57 I C 1.884 178.027 176.117 0.043 0.000 1.129 57 I CA 1.978 63.308 61.300 0.050 0.000 1.402 57 I CB -0.214 37.827 38.000 0.068 0.000 1.069 57 I HN 0.597 nan 8.210 nan 0.000 0.424 58 G N -0.101 108.699 108.800 -0.000 0.000 2.430 58 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 58 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 58 G C 1.706 176.583 174.900 -0.038 0.000 1.146 58 G CA 0.375 45.476 45.100 0.001 0.000 0.793 58 G HN 0.302 nan 8.290 nan 0.000 0.537 59 K N -0.200 120.155 120.400 -0.075 0.000 2.217 59 K HA 0.201 4.521 4.320 0.001 0.000 0.202 59 K C 2.194 178.684 176.600 -0.183 0.000 1.051 59 K CA 0.355 56.583 56.287 -0.098 0.000 0.952 59 K CB -0.114 32.337 32.500 -0.081 0.000 0.736 59 K HN 0.272 nan 8.250 nan 0.000 0.453 60 L N -0.281 120.740 121.223 -0.337 0.000 2.202 60 L HA 0.051 4.391 4.340 0.001 0.000 0.205 60 L C 0.164 176.549 176.870 -0.808 0.000 1.083 60 L CA 0.648 55.075 54.840 -0.689 0.000 0.790 60 L CB 0.281 41.669 42.059 -1.119 0.000 0.942 60 L HN 0.057 nan 8.230 nan 0.000 0.452 61 F N 0.957 120.863 119.950 -0.073 0.000 2.449 61 F HA 0.336 4.864 4.527 0.001 0.000 0.329 61 F C -2.115 173.681 175.800 -0.006 0.000 1.245 61 F CA -2.097 55.880 58.000 -0.038 0.000 1.193 61 F CB 0.241 39.192 39.000 -0.082 0.000 1.425 61 F HN -0.081 nan 8.300 nan 0.000 0.544 62 P HA 0.162 nan 4.420 nan 0.000 0.278 62 P C -0.102 177.250 177.300 0.087 0.000 1.238 62 P CA -0.424 62.719 63.100 0.071 0.000 0.794 62 P CB 1.147 32.866 31.700 0.032 0.000 0.955 63 D N -1.193 119.239 120.400 0.053 0.000 2.348 63 D HA -0.086 4.555 4.640 0.001 0.000 0.248 63 D C 1.335 177.654 176.300 0.033 0.000 1.142 63 D CA 0.370 54.394 54.000 0.041 0.000 0.904 63 D CB -0.474 40.329 40.800 0.004 0.000 0.901 63 D HN 0.325 nan 8.370 nan 0.000 0.523 64 T N -1.296 113.282 114.554 0.040 0.000 2.866 64 T HA -0.108 4.243 4.350 0.001 0.000 0.250 64 T C 0.591 175.322 174.700 0.051 0.000 1.033 64 T CA 0.088 62.209 62.100 0.035 0.000 1.145 64 T CB -0.452 68.432 68.868 0.026 0.000 0.866 64 T HN -0.014 nan 8.240 nan 0.000 0.434 65 D N 2.987 123.434 120.400 0.079 0.000 2.426 65 D HA 0.085 4.725 4.640 0.001 0.000 0.261 65 D C -1.398 174.969 176.300 0.111 0.000 1.245 65 D CA -1.651 52.414 54.000 0.109 0.000 0.917 65 D CB 1.595 42.498 40.800 0.172 0.000 1.123 65 D HN 0.283 nan 8.370 nan 0.000 0.508 66 P HA 0.047 nan 4.420 nan 0.000 0.240 66 P C 0.929 178.223 177.300 -0.010 0.000 1.190 66 P CA 0.164 63.282 63.100 0.030 0.000 0.781 66 P CB 0.315 32.020 31.700 0.007 0.000 0.931 67 A N 0.079 122.883 122.820 -0.027 0.000 1.908 67 A HA -0.121 4.200 4.320 0.001 0.000 0.218 67 A C 1.413 178.734 177.584 -0.439 0.000 1.181 67 A CA 1.324 53.213 52.037 -0.246 0.000 0.627 67 A CB -1.490 17.335 19.000 -0.292 0.000 0.818 67 A HN 0.196 nan 8.150 nan 0.000 0.445 68 F N -0.525 119.451 119.950 0.043 0.000 2.708 68 F HA 0.282 4.810 4.527 0.001 0.000 0.300 68 F C 0.696 176.462 175.800 -0.056 0.000 1.118 68 F CA -0.345 57.631 58.000 -0.039 0.000 1.307 68 F CB 0.544 39.474 39.000 -0.117 0.000 0.986 68 F HN -0.115 nan 8.300 nan 0.000 0.522 69 K N 1.023 121.471 120.400 0.080 0.000 2.349 69 K HA 0.332 4.653 4.320 0.001 0.000 0.289 69 K C 1.023 177.636 176.600 0.022 0.000 1.064 69 K CA 0.718 57.036 56.287 0.053 0.000 0.947 69 K CB 0.584 33.109 32.500 0.042 0.000 1.007 69 K HN 0.501 nan 8.250 nan 0.000 0.478 70 G N 2.431 111.246 108.800 0.024 0.000 2.175 70 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 70 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 70 G C 0.160 175.058 174.900 -0.002 0.000 0.982 70 G CA 0.169 45.275 45.100 0.010 0.000 0.641 70 G HN 0.838 nan 8.290 nan 0.000 0.527 71 A N 0.626 123.448 122.820 0.003 0.000 2.388 71 A HA 0.580 4.900 4.320 0.001 0.000 0.257 71 A C 0.616 178.191 177.584 -0.016 0.000 1.095 71 A CA 0.543 52.581 52.037 0.002 0.000 0.791 71 A CB 0.212 19.250 19.000 0.063 0.000 1.029 71 A HN 1.020 nan 8.150 nan 0.000 0.489 72 D N 1.290 121.677 120.400 -0.022 0.000 2.371 72 D HA 0.191 4.831 4.640 0.001 0.000 0.242 72 D C 0.837 177.119 176.300 -0.029 0.000 1.218 72 D CA 0.262 54.243 54.000 -0.031 0.000 0.945 72 D CB 0.422 41.190 40.800 -0.053 0.000 1.137 72 D HN 0.172 nan 8.370 nan 0.000 0.464 73 S N -0.492 115.201 115.700 -0.011 0.000 2.447 73 S HA -0.089 4.381 4.470 0.001 0.000 0.233 73 S C 1.741 176.335 174.600 -0.010 0.000 1.006 73 S CA 0.465 58.682 58.200 0.028 0.000 0.957 73 S CB -0.232 62.968 63.200 0.000 0.000 0.773 73 S HN 0.404 nan 8.310 nan 0.000 0.507 74 R N 1.174 121.647 120.500 -0.045 0.000 2.075 74 R HA -0.019 4.322 4.340 0.001 0.000 0.232 74 R C 2.198 178.490 176.300 -0.014 0.000 1.126 74 R CA 1.131 57.204 56.100 -0.046 0.000 0.963 74 R CB -0.225 30.011 30.300 -0.108 0.000 0.858 74 R HN 0.502 nan 8.270 nan 0.000 0.435 75 E N 0.796 120.988 120.200 -0.014 0.000 2.077 75 E HA -0.167 4.184 4.350 0.001 0.000 0.193 75 E C 2.053 178.650 176.600 -0.006 0.000 0.989 75 E CA 1.050 57.471 56.400 0.036 0.000 0.800 75 E CB -0.073 29.666 29.700 0.066 0.000 0.746 75 E HN 0.274 nan 8.360 nan 0.000 0.452 76 L N 0.455 121.587 121.223 -0.151 0.000 2.093 76 L HA -0.172 4.168 4.340 0.001 0.000 0.208 76 L C 2.532 179.386 176.870 -0.027 0.000 1.085 76 L CA 0.365 54.971 54.840 -0.390 0.000 0.755 76 L CB -0.370 41.381 42.059 -0.513 0.000 0.904 76 L HN 0.178 nan 8.230 nan 0.000 0.435 77 L N 0.058 121.302 121.223 0.035 0.000 2.017 77 L HA -0.180 4.160 4.340 0.001 0.000 0.208 77 L C 2.754 179.720 176.870 0.160 0.000 1.073 77 L CA 1.729 56.627 54.840 0.098 0.000 0.745 77 L CB -0.474 41.614 42.059 0.049 0.000 0.894 77 L HN 0.076 nan 8.230 nan 0.000 0.432 78 R N -0.680 119.904 120.500 0.140 0.000 2.096 78 R HA -0.190 4.151 4.340 0.001 0.000 0.235 78 R C 2.201 178.635 176.300 0.224 0.000 1.127 78 R CA 1.383 57.605 56.100 0.204 0.000 0.968 78 R CB -0.313 30.077 30.300 0.151 0.000 0.861 78 R HN 0.432 nan 8.270 nan 0.000 0.440 79 E N 1.062 121.371 120.200 0.182 0.000 2.072 79 E HA -0.110 4.241 4.350 0.001 0.000 0.191 79 E C 1.795 178.485 176.600 0.149 0.000 0.985 79 E CA 1.527 58.029 56.400 0.170 0.000 0.801 79 E CB -0.142 29.606 29.700 0.081 0.000 0.750 79 E HN 0.275 nan 8.360 nan 0.000 0.452 80 A N 1.211 124.154 122.820 0.204 0.000 1.865 80 A HA -0.195 4.126 4.320 0.001 0.000 0.217 80 A C 2.312 180.012 177.584 0.194 0.000 1.191 80 A CA 1.522 53.648 52.037 0.147 0.000 0.623 80 A CB -1.575 17.537 19.000 0.186 0.000 0.826 80 A HN 0.711 nan 8.150 nan 0.000 0.444 81 W N 0.598 121.924 121.300 0.043 0.000 2.342 81 W HA -0.193 4.468 4.660 0.001 0.000 0.297 81 W C 2.384 178.932 176.519 0.048 0.000 1.213 81 W CA 1.660 59.030 57.345 0.041 0.000 1.251 81 W CB -0.152 29.332 29.460 0.040 0.000 1.136 81 W HN 0.381 nan 8.180 nan 0.000 0.526 82 R N 0.636 121.136 120.500 0.000 0.000 2.081 82 R HA -0.162 4.179 4.340 0.001 0.000 0.235 82 R C 2.385 178.609 176.300 -0.128 0.000 1.131 82 R CA 1.530 57.568 56.100 -0.103 0.000 0.960 82 R CB -0.362 29.956 30.300 0.029 0.000 0.856 82 R HN 0.173 nan 8.270 nan 0.000 0.436 83 R N -0.123 120.340 120.500 -0.061 0.000 2.148 83 R HA -0.031 4.309 4.340 0.001 0.000 0.223 83 R C 2.297 178.559 176.300 -0.064 0.000 1.088 83 R CA 1.037 57.102 56.100 -0.058 0.000 0.985 83 R CB -0.193 30.076 30.300 -0.050 0.000 0.880 83 R HN 0.291 nan 8.270 nan 0.000 0.451 84 I N 1.041 121.562 120.570 -0.081 0.000 2.202 84 I HA -0.267 3.903 4.170 0.001 0.000 0.242 84 I C 2.367 178.413 176.117 -0.118 0.000 1.091 84 I CA 1.404 62.684 61.300 -0.032 0.000 1.368 84 I CB -0.203 37.800 38.000 0.006 0.000 1.058 84 I HN 0.153 nan 8.210 nan 0.000 0.410 85 Q N 0.494 120.030 119.800 -0.439 0.000 2.124 85 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 85 Q C 2.408 178.270 176.000 -0.231 0.000 0.977 85 Q CA 1.650 57.193 55.803 -0.434 0.000 0.850 85 Q CB -0.291 28.084 28.738 -0.605 0.000 0.901 85 Q HN 0.588 nan 8.270 nan 0.000 0.429 86 A N 1.209 123.924 122.820 -0.174 0.000 2.019 86 A HA -0.185 4.135 4.320 0.001 0.000 0.219 86 A C 1.788 179.305 177.584 -0.113 0.000 1.164 86 A CA 1.229 53.195 52.037 -0.117 0.000 0.644 86 A CB -0.196 18.755 19.000 -0.082 0.000 0.805 86 A HN 0.155 nan 8.150 nan 0.000 0.449 87 K N -1.791 118.547 120.400 -0.104 0.000 2.432 87 K HA 0.119 4.439 4.320 0.001 0.000 0.196 87 K C 1.007 177.394 176.600 -0.355 0.000 1.038 87 K CA 0.597 56.796 56.287 -0.147 0.000 0.986 87 K CB -0.045 32.461 32.500 0.010 0.000 0.782 87 K HN 0.685 nan 8.250 nan 0.000 0.485 88 G N 0.402 109.002 108.800 -0.333 0.000 2.159 88 G HA2 -0.199 3.762 3.960 0.001 0.000 0.170 88 G HA3 -0.199 3.762 3.960 0.001 0.000 0.170 88 G C -0.549 174.121 174.900 -0.382 0.000 1.007 88 G CA -0.590 44.298 45.100 -0.353 0.000 0.672 88 G HN 0.128 nan 8.290 nan 0.000 0.507 89 Y N 1.705 121.942 120.300 -0.105 0.000 2.334 89 Y HA 0.632 5.183 4.550 0.001 0.000 0.328 89 Y C 1.170 177.015 175.900 -0.091 0.000 1.130 89 Y CA 0.119 58.180 58.100 -0.064 0.000 1.163 89 Y CB 1.568 40.010 38.460 -0.029 0.000 1.207 89 Y HN 0.278 nan 8.280 nan 0.000 0.471 90 T N -0.136 114.552 114.554 0.223 0.000 2.940 90 T HA 0.592 4.943 4.350 0.001 0.000 0.288 90 T C -1.010 173.967 174.700 0.461 0.000 1.045 90 T CA -1.021 61.253 62.100 0.290 0.000 1.018 90 T CB 1.502 70.485 68.868 0.192 0.000 1.151 90 T HN 0.422 nan 8.240 nan 0.000 0.529 91 L N 1.569 123.102 121.223 0.517 0.000 2.331 91 L HA 0.606 4.947 4.340 0.001 0.000 0.278 91 L C 1.081 178.047 176.870 0.160 0.000 1.106 91 L CA 0.427 55.440 54.840 0.288 0.000 0.824 91 L CB 0.594 42.669 42.059 0.027 0.000 1.142 91 L HN 0.975 nan 8.230 nan 0.000 0.443 92 G N 4.041 112.910 108.800 0.116 0.000 2.670 92 G HA2 0.042 4.003 3.960 0.001 0.000 0.219 92 G HA3 0.042 4.003 3.960 0.001 0.000 0.219 92 G C 0.055 174.984 174.900 0.047 0.000 1.342 92 G CA 0.554 45.703 45.100 0.081 0.000 0.902 92 G HN 0.750 nan 8.290 nan 0.000 0.553 93 N N -1.366 117.348 118.700 0.023 0.000 2.823 93 N HA 0.399 5.140 4.740 0.001 0.000 0.251 93 N C -1.312 174.185 175.510 -0.021 0.000 1.392 93 N CA -0.195 52.855 53.050 -0.002 0.000 0.864 93 N CB 2.076 40.569 38.487 0.010 0.000 1.481 93 N HN 0.740 nan 8.380 nan 0.000 0.508 94 V N -2.215 117.676 119.914 -0.038 0.000 2.823 94 V HA 0.722 4.843 4.120 0.001 0.000 0.312 94 V C -1.256 174.821 176.094 -0.028 0.000 1.072 94 V CA -0.648 61.627 62.300 -0.043 0.000 0.937 94 V CB 1.655 33.431 31.823 -0.078 0.000 1.013 94 V HN 0.815 nan 8.190 nan 0.000 0.430 95 D N 2.134 122.523 120.400 -0.019 0.000 2.593 95 D HA 0.656 5.296 4.640 0.001 0.000 0.251 95 D C -1.111 175.181 176.300 -0.014 0.000 1.140 95 D CA -0.167 53.827 54.000 -0.011 0.000 0.855 95 D CB 2.119 42.921 40.800 0.003 0.000 1.267 95 D HN 0.611 nan 8.370 nan 0.000 0.532 96 V N 3.103 123.007 119.914 -0.017 0.000 2.448 96 V HA 0.531 4.651 4.120 0.001 0.000 0.295 96 V C 0.085 176.173 176.094 -0.010 0.000 1.025 96 V CA -0.639 61.649 62.300 -0.021 0.000 0.859 96 V CB 1.909 33.714 31.823 -0.030 0.000 0.988 96 V HN 0.620 nan 8.190 nan 0.000 0.431 97 T N 6.037 120.588 114.554 -0.003 0.000 2.893 97 T HA 0.556 4.907 4.350 0.001 0.000 0.324 97 T C -0.116 174.583 174.700 -0.003 0.000 1.082 97 T CA -0.115 61.988 62.100 0.006 0.000 0.983 97 T CB 0.410 69.295 68.868 0.029 0.000 1.005 97 T HN 0.391 nan 8.240 nan 0.000 0.475 98 I N 3.925 124.487 120.570 -0.013 0.000 2.396 98 I HA 0.281 4.452 4.170 0.001 0.000 0.289 98 I C -0.012 176.092 176.117 -0.021 0.000 1.056 98 I CA -0.309 60.975 61.300 -0.026 0.000 1.365 98 I CB 0.592 38.574 38.000 -0.029 0.000 1.407 98 I HN 0.502 nan 8.210 nan 0.000 0.509 99 I N 7.069 127.621 120.570 -0.030 0.000 2.330 99 I HA 0.573 4.743 4.170 0.001 0.000 0.286 99 I C -0.007 176.076 176.117 -0.056 0.000 1.025 99 I CA 0.033 61.312 61.300 -0.035 0.000 1.197 99 I CB 0.960 38.947 38.000 -0.021 0.000 1.358 99 I HN 0.646 nan 8.210 nan 0.000 0.467 100 A N 4.393 127.189 122.820 -0.040 0.000 2.480 100 A HA 0.398 4.718 4.320 0.001 0.000 0.289 100 A C 0.053 177.634 177.584 -0.005 0.000 1.044 100 A CA -0.510 51.514 52.037 -0.022 0.000 0.761 100 A CB 1.497 20.483 19.000 -0.023 0.000 1.289 100 A HN 0.530 nan 8.150 nan 0.000 0.401 101 Q N 0.809 120.619 119.800 0.016 0.000 2.561 101 Q HA 0.141 4.481 4.340 0.001 0.000 0.217 101 Q C 0.917 176.939 176.000 0.037 0.000 0.980 101 Q CA 1.706 57.528 55.803 0.031 0.000 0.927 101 Q CB -0.164 28.607 28.738 0.056 0.000 0.980 101 Q HN 0.998 nan 8.270 nan 0.000 0.525 102 A N 0.057 122.884 122.820 0.012 0.000 3.322 102 A HA 0.608 4.928 4.320 0.001 0.000 0.201 102 A C -2.136 175.374 177.584 -0.124 0.000 1.668 102 A CA -1.241 50.758 52.037 -0.064 0.000 0.861 102 A CB -0.741 18.191 19.000 -0.115 0.000 1.769 102 A HN 0.136 nan 8.150 nan 0.000 0.578 103 P HA -0.093 nan 4.420 nan 0.000 0.264 103 P C -0.677 176.605 177.300 -0.032 0.000 1.139 103 P CA 0.674 63.680 63.100 -0.158 0.000 0.754 103 P CB -0.033 31.512 31.700 -0.260 0.000 0.737 104 K N 3.565 123.991 120.400 0.043 0.000 2.466 104 K HA -0.029 4.292 4.320 0.001 0.000 0.278 104 K C 1.175 177.863 176.600 0.146 0.000 1.048 104 K CA 0.542 56.871 56.287 0.070 0.000 1.088 104 K CB 0.143 32.682 32.500 0.064 0.000 0.884 104 K HN 0.349 nan 8.250 nan 0.000 0.478 105 M N 4.283 123.946 119.600 0.105 0.000 2.516 105 M HA -0.054 4.426 4.480 0.001 0.000 0.259 105 M C 1.439 177.813 176.300 0.123 0.000 1.146 105 M CA 0.584 55.974 55.300 0.151 0.000 1.122 105 M CB -0.668 31.965 32.600 0.054 0.000 1.341 105 M HN 0.708 nan 8.290 nan 0.000 0.478 106 L N 1.494 122.736 121.223 0.033 0.000 2.013 106 L HA -0.169 4.171 4.340 0.001 0.000 0.212 106 L C -0.620 176.191 176.870 -0.099 0.000 1.073 106 L CA 2.493 57.317 54.840 -0.027 0.000 0.753 106 L CB -1.928 40.112 42.059 -0.032 0.000 0.890 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 P HA -0.102 nan 4.420 nan 0.000 0.222 107 P C 0.966 178.022 177.300 -0.406 0.000 1.147 107 P CA 1.271 64.148 63.100 -0.372 0.000 0.790 107 P CB -0.079 31.284 31.700 -0.562 0.000 0.780 108 H N -2.174 116.877 119.070 -0.033 0.000 2.648 108 H HA 0.255 4.812 4.556 0.001 0.000 0.265 108 H C 1.926 177.220 175.328 -0.055 0.000 0.961 108 H CA 0.114 56.139 56.048 -0.040 0.000 1.185 108 H CB 0.023 29.772 29.762 -0.021 0.000 1.449 108 H HN 0.178 nan 8.280 nan 0.000 0.523 109 I N 1.654 122.242 120.570 0.030 0.000 2.226 109 I HA -0.146 4.025 4.170 0.001 0.000 0.245 109 I C -0.568 175.523 176.117 -0.045 0.000 1.100 109 I CA 0.857 62.156 61.300 -0.003 0.000 1.374 109 I CB -1.045 36.949 38.000 -0.010 0.000 1.057 109 I HN 0.131 nan 8.210 nan 0.000 0.413 110 P HA -0.234 nan 4.420 nan 0.000 0.216 110 P C 1.536 178.750 177.300 -0.143 0.000 1.153 110 P CA 1.422 64.468 63.100 -0.089 0.000 0.858 110 P CB 0.024 31.671 31.700 -0.089 0.000 0.789 111 Q N -1.065 118.623 119.800 -0.186 0.000 2.172 111 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 111 Q C 2.073 177.807 176.000 -0.444 0.000 0.964 111 Q CA 1.447 57.017 55.803 -0.389 0.000 0.855 111 Q CB -0.805 27.702 28.738 -0.385 0.000 0.918 111 Q HN 0.146 nan 8.270 nan 0.000 0.444 112 M N -0.536 118.964 119.600 -0.167 0.000 2.080 112 M HA -0.207 4.273 4.480 0.001 0.000 0.260 112 M C 2.123 178.405 176.300 -0.031 0.000 1.068 112 M CA 1.826 57.107 55.300 -0.031 0.000 1.109 112 M CB -0.215 32.391 32.600 0.009 0.000 1.342 112 M HN 0.148 nan 8.290 nan 0.000 0.405 113 R N -0.408 120.052 120.500 -0.066 0.000 2.096 113 R HA -0.092 4.249 4.340 0.001 0.000 0.235 113 R C 2.157 178.426 176.300 -0.053 0.000 1.127 113 R CA 1.239 57.309 56.100 -0.050 0.000 0.968 113 R CB -0.641 29.629 30.300 -0.049 0.000 0.861 113 R HN 0.239 nan 8.270 nan 0.000 0.440 114 V N 0.694 120.537 119.914 -0.117 0.000 2.295 114 V HA -0.250 3.871 4.120 0.001 0.000 0.246 114 V C 2.055 178.159 176.094 0.016 0.000 1.049 114 V CA 1.748 63.982 62.300 -0.110 0.000 1.024 114 V CB -0.533 31.149 31.823 -0.234 0.000 0.648 114 V HN 0.130 nan 8.190 nan 0.000 0.447 115 F N -0.194 119.744 119.950 -0.021 0.000 2.134 115 F HA -0.100 4.427 4.527 0.001 0.000 0.299 115 F C 2.212 177.987 175.800 -0.042 0.000 1.097 115 F CA 0.981 58.967 58.000 -0.024 0.000 1.264 115 F CB -0.981 38.006 39.000 -0.022 0.000 1.001 115 F HN 0.090 nan 8.300 nan 0.000 0.479 116 I N -0.302 120.351 120.570 0.138 0.000 2.202 116 I HA -0.276 3.895 4.170 0.001 0.000 0.242 116 I C 2.586 178.677 176.117 -0.043 0.000 1.091 116 I CA 1.245 62.555 61.300 0.017 0.000 1.368 116 I CB -0.724 37.265 38.000 -0.019 0.000 1.058 116 I HN 0.054 nan 8.210 nan 0.000 0.410 117 A N 0.205 123.008 122.820 -0.028 0.000 1.933 117 A HA -0.227 4.094 4.320 0.001 0.000 0.218 117 A C 2.206 179.769 177.584 -0.034 0.000 1.175 117 A CA 1.649 53.655 52.037 -0.052 0.000 0.628 117 A CB -0.547 18.437 19.000 -0.028 0.000 0.814 117 A HN 0.440 nan 8.150 nan 0.000 0.444 118 E N -0.254 119.960 120.200 0.024 0.000 2.051 118 E HA -0.188 4.163 4.350 0.001 0.000 0.192 118 E C 1.389 178.007 176.600 0.029 0.000 0.991 118 E CA 1.265 57.693 56.400 0.047 0.000 0.799 118 E CB -0.174 29.593 29.700 0.112 0.000 0.748 118 E HN 0.516 nan 8.360 nan 0.000 0.449 119 D N 0.195 120.603 120.400 0.013 0.000 2.219 119 D HA -0.081 4.560 4.640 0.001 0.000 0.205 119 D C 1.624 177.895 176.300 -0.049 0.000 0.970 119 D CA 0.838 54.841 54.000 0.005 0.000 0.851 119 D CB 0.119 40.915 40.800 -0.007 0.000 0.943 119 D HN 0.173 nan 8.370 nan 0.000 0.488 120 L N -0.777 120.315 121.223 -0.217 0.000 2.640 120 L HA 0.265 4.606 4.340 0.001 0.000 0.230 120 L C 1.090 177.858 176.870 -0.170 0.000 1.123 120 L CA 0.022 54.504 54.840 -0.598 0.000 0.900 120 L CB 0.082 41.621 42.059 -0.865 0.000 1.146 120 L HN -0.009 nan 8.230 nan 0.000 0.484 121 G N 1.546 110.337 108.800 -0.015 0.000 2.323 121 G HA2 -0.299 3.661 3.960 0.001 0.000 0.292 121 G HA3 -0.299 3.661 3.960 0.001 0.000 0.292 121 G C 0.166 175.040 174.900 -0.044 0.000 1.040 121 G CA 0.397 45.520 45.100 0.039 0.000 0.942 121 G HN 0.529 nan 8.290 nan 0.000 0.506 122 C N -2.408 116.816 119.300 -0.126 0.000 3.028 122 C HA 0.922 5.383 4.460 0.001 0.000 0.338 122 C C 0.531 175.377 174.990 -0.240 0.000 1.366 122 C CA -1.765 57.129 59.018 -0.207 0.000 1.610 122 C CB 0.871 28.531 27.740 -0.133 0.000 2.063 122 C HN 0.507 nan 8.230 nan 0.000 0.463 123 H N 0.498 119.569 119.070 0.001 0.000 2.551 123 H HA 0.298 4.855 4.556 0.001 0.000 0.358 123 H C 1.344 176.662 175.328 -0.017 0.000 1.151 123 H CA -0.409 55.637 56.048 -0.002 0.000 1.374 123 H CB 0.578 30.342 29.762 0.004 0.000 1.473 123 H HN 0.501 nan 8.280 nan 0.000 0.574 124 M N 0.940 120.607 119.600 0.112 0.000 2.267 124 M HA -0.178 4.302 4.480 0.001 0.000 0.263 124 M C 1.120 177.440 176.300 0.034 0.000 1.063 124 M CA 1.466 56.791 55.300 0.042 0.000 1.090 124 M CB -0.430 32.184 32.600 0.024 0.000 1.392 124 M HN 0.724 nan 8.290 nan 0.000 0.422 125 D N 0.256 120.690 120.400 0.056 0.000 2.312 125 D HA -0.126 4.515 4.640 0.001 0.000 0.211 125 D C 0.858 177.176 176.300 0.030 0.000 0.964 125 D CA 0.836 54.853 54.000 0.028 0.000 0.877 125 D CB 0.167 40.974 40.800 0.010 0.000 0.924 125 D HN 0.202 nan 8.370 nan 0.000 0.515 126 D N -0.578 119.850 120.400 0.047 0.000 2.339 126 D HA 0.064 4.705 4.640 0.001 0.000 0.217 126 D C -0.429 175.865 176.300 -0.011 0.000 1.050 126 D CA 0.195 54.211 54.000 0.026 0.000 0.856 126 D CB 0.885 41.712 40.800 0.043 0.000 0.922 126 D HN 0.038 nan 8.370 nan 0.000 0.518 127 V N 1.309 121.215 119.914 -0.014 0.000 2.443 127 V HA 0.299 4.420 4.120 0.001 0.000 0.293 127 V C -0.414 175.666 176.094 -0.022 0.000 1.021 127 V CA -1.000 61.281 62.300 -0.031 0.000 0.848 127 V CB 1.859 33.656 31.823 -0.043 0.000 0.998 127 V HN -0.112 nan 8.190 nan 0.000 0.424 128 N N 3.348 122.035 118.700 -0.022 0.000 2.342 128 N HA 0.730 5.471 4.740 0.001 0.000 0.293 128 N C -1.313 174.186 175.510 -0.018 0.000 1.026 128 N CA -0.296 52.744 53.050 -0.017 0.000 0.857 128 N CB 2.028 40.509 38.487 -0.010 0.000 1.256 128 N HN 0.402 nan 8.380 nan 0.000 0.484 129 V N 3.244 123.148 119.914 -0.017 0.000 2.588 129 V HA 0.549 4.669 4.120 0.001 0.000 0.304 129 V C -0.391 175.696 176.094 -0.011 0.000 1.042 129 V CA -0.778 61.513 62.300 -0.015 0.000 0.877 129 V CB 1.533 33.346 31.823 -0.016 0.000 0.996 129 V HN 0.790 nan 8.190 nan 0.000 0.425 130 K N 3.309 123.704 120.400 -0.008 0.000 2.466 130 K HA 0.988 5.309 4.320 0.001 0.000 0.260 130 K C -1.089 175.508 176.600 -0.004 0.000 1.011 130 K CA -0.843 55.441 56.287 -0.006 0.000 0.871 130 K CB 2.830 35.328 32.500 -0.003 0.000 1.404 130 K HN 0.774 nan 8.250 nan 0.000 0.450 131 A N 0.697 123.515 122.820 -0.003 0.000 2.413 131 A HA 0.815 5.136 4.320 0.001 0.000 0.307 131 A C -1.190 176.392 177.584 -0.003 0.000 1.087 131 A CA -0.669 51.366 52.037 -0.004 0.000 0.750 131 A CB 2.018 21.018 19.000 0.000 0.000 1.296 131 A HN 0.698 nan 8.150 nan 0.000 0.423 132 T N 0.872 115.422 114.554 -0.006 0.000 3.012 132 T HA 0.580 4.931 4.350 0.001 0.000 0.330 132 T C -0.058 174.634 174.700 -0.013 0.000 1.321 132 T CA -0.107 61.989 62.100 -0.007 0.000 1.067 132 T CB 1.452 70.317 68.868 -0.004 0.000 1.235 132 T HN 1.149 nan 8.240 nan 0.000 0.479 133 T N -1.311 113.236 114.554 -0.012 0.000 2.824 133 T HA 0.498 4.849 4.350 0.001 0.000 0.277 133 T C 1.061 175.744 174.700 -0.027 0.000 0.975 133 T CA -0.298 61.791 62.100 -0.017 0.000 0.966 133 T CB 0.766 69.630 68.868 -0.007 0.000 1.054 133 T HN 0.713 nan 8.240 nan 0.000 0.533 134 T N -2.104 112.426 114.554 -0.040 0.000 3.243 134 T HA 0.306 4.657 4.350 0.001 0.000 0.264 134 T C 0.127 174.810 174.700 -0.029 0.000 1.000 134 T CA -0.596 61.477 62.100 -0.046 0.000 0.901 134 T CB -0.867 67.948 68.868 -0.087 0.000 1.083 134 T HN 0.839 nan 8.240 nan 0.000 0.559 135 E N 1.885 122.076 120.200 -0.016 0.000 2.228 135 E HA -0.245 4.106 4.350 0.001 0.000 0.213 135 E C 0.168 176.767 176.600 -0.003 0.000 1.282 135 E CA 0.381 56.777 56.400 -0.006 0.000 0.707 135 E CB -1.376 28.322 29.700 -0.005 0.000 1.150 135 E HN 0.699 nan 8.360 nan 0.000 0.362 136 K N -2.112 118.288 120.400 -0.000 0.000 3.472 136 K HA -0.235 4.085 4.320 0.001 0.000 0.315 136 K C 0.149 176.752 176.600 0.005 0.000 1.320 136 K CA 1.300 57.593 56.287 0.009 0.000 0.962 136 K CB -0.976 31.534 32.500 0.015 0.000 1.251 136 K HN 0.341 nan 8.250 nan 0.000 0.443 137 L N 0.604 121.820 121.223 -0.011 0.000 2.343 137 L HA 0.550 4.890 4.340 0.001 0.000 0.275 137 L C 1.243 178.089 176.870 -0.040 0.000 1.056 137 L CA 0.297 55.129 54.840 -0.013 0.000 0.804 137 L CB 1.424 43.475 42.059 -0.013 0.000 1.203 137 L HN 0.334 nan 8.230 nan 0.000 0.440 138 G N 1.572 110.365 108.800 -0.012 0.000 2.750 138 G HA2 -0.332 3.629 3.960 0.001 0.000 0.228 138 G HA3 -0.332 3.629 3.960 0.001 0.000 0.228 138 G C 0.077 174.978 174.900 0.002 0.000 1.367 138 G CA 0.325 45.414 45.100 -0.018 0.000 0.871 138 G HN 0.826 nan 8.290 nan 0.000 0.560 139 F N -0.616 119.366 119.950 0.053 0.000 2.234 139 F HA 0.055 4.583 4.527 0.001 0.000 0.299 139 F C 2.689 178.530 175.800 0.069 0.000 1.087 139 F CA 2.102 60.138 58.000 0.059 0.000 1.340 139 F CB -1.325 37.704 39.000 0.048 0.000 1.031 139 F HN 0.749 nan 8.300 nan 0.000 0.500 140 T N -1.878 112.360 114.554 -0.527 0.000 2.737 140 T HA 0.039 4.390 4.350 0.001 0.000 0.265 140 T C 2.238 176.905 174.700 -0.056 0.000 1.038 140 T CA 0.996 62.936 62.100 -0.267 0.000 1.144 140 T CB -1.414 67.217 68.868 -0.394 0.000 0.866 140 T HN 0.395 nan 8.240 nan 0.000 0.434 141 G N 1.113 109.867 108.800 -0.077 0.000 2.484 141 G HA2 -0.067 3.894 3.960 0.001 0.000 0.218 141 G HA3 -0.067 3.894 3.960 0.001 0.000 0.218 141 G C 1.724 176.650 174.900 0.044 0.000 1.130 141 G CA -0.158 44.937 45.100 -0.009 0.000 0.784 141 G HN 0.497 nan 8.290 nan 0.000 0.543 142 R N -0.091 120.452 120.500 0.071 0.000 2.317 142 R HA 0.230 4.571 4.340 0.001 0.000 0.208 142 R C 1.507 177.897 176.300 0.150 0.000 0.914 142 R CA 0.376 56.537 56.100 0.102 0.000 1.060 142 R CB 0.215 30.580 30.300 0.109 0.000 1.015 142 R HN 0.295 nan 8.270 nan 0.000 0.498 143 G N 1.797 110.717 108.800 0.199 0.000 2.198 143 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 143 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 143 G C 0.363 175.547 174.900 0.473 0.000 1.042 143 G CA 0.415 45.704 45.100 0.316 0.000 0.791 143 G HN 0.464 nan 8.290 nan 0.000 0.502 144 E N -0.824 119.626 120.200 0.416 0.000 2.340 144 E HA 0.410 4.760 4.350 0.001 0.000 0.194 144 E C 1.448 178.238 176.600 0.316 0.000 0.996 144 E CA 0.577 57.212 56.400 0.391 0.000 0.869 144 E CB 0.549 30.422 29.700 0.289 0.000 0.835 144 E HN 0.861 nan 8.360 nan 0.000 0.493 145 G N 0.245 109.150 108.800 0.175 0.000 2.495 145 G HA2 0.405 4.366 3.960 0.001 0.000 0.294 145 G HA3 0.405 4.366 3.960 0.001 0.000 0.294 145 G C -1.722 172.999 174.900 -0.298 0.000 1.397 145 G CA -0.854 44.053 45.100 -0.321 0.000 0.790 145 G HN -0.060 nan 8.290 nan 0.000 0.486 146 I N 1.041 121.399 120.570 -0.353 0.000 2.406 146 I HA 0.624 4.794 4.170 0.001 0.000 0.290 146 I C 0.539 176.606 176.117 -0.083 0.000 0.999 146 I CA -0.757 60.434 61.300 -0.182 0.000 1.124 146 I CB 1.061 38.935 38.000 -0.209 0.000 1.289 146 I HN 0.749 nan 8.210 nan 0.000 0.441 147 A N 5.302 128.088 122.820 -0.057 0.000 2.282 147 A HA 0.699 5.019 4.320 0.001 0.000 0.319 147 A C -0.684 176.806 177.584 -0.156 0.000 1.121 147 A CA -0.417 51.552 52.037 -0.114 0.000 0.836 147 A CB 1.554 20.567 19.000 0.021 0.000 1.146 147 A HN 0.834 nan 8.150 nan 0.000 0.494 148 C N 0.670 119.803 119.300 -0.278 0.000 2.782 148 C HA 0.718 5.179 4.460 0.001 0.000 0.328 148 C C -0.669 174.249 174.990 -0.121 0.000 1.145 148 C CA -0.350 58.574 59.018 -0.158 0.000 1.358 148 C CB 0.799 28.454 27.740 -0.141 0.000 1.841 148 C HN 1.020 nan 8.230 nan 0.000 0.477 149 E N 2.381 122.594 120.200 0.022 0.000 2.227 149 E HA 0.816 5.167 4.350 0.001 0.000 0.268 149 E C -0.875 175.709 176.600 -0.026 0.000 0.907 149 E CA -0.337 56.109 56.400 0.076 0.000 0.786 149 E CB 1.891 31.718 29.700 0.212 0.000 1.191 149 E HN 0.993 nan 8.360 nan 0.000 0.411 150 A N 2.411 125.158 122.820 -0.123 0.000 2.488 150 A HA 0.586 4.906 4.320 0.001 0.000 0.298 150 A C -1.219 176.298 177.584 -0.112 0.000 1.044 150 A CA -0.683 51.296 52.037 -0.097 0.000 0.693 150 A CB 1.170 20.117 19.000 -0.088 0.000 1.272 150 A HN 0.482 nan 8.150 nan 0.000 0.402 151 V N -0.913 118.988 119.914 -0.022 0.000 2.715 151 V HA 1.010 5.131 4.120 0.001 0.000 0.310 151 V C 0.026 176.121 176.094 0.001 0.000 1.054 151 V CA -0.334 61.978 62.300 0.020 0.000 0.928 151 V CB 1.215 33.080 31.823 0.070 0.000 1.007 151 V HN 2.113 nan 8.190 nan 0.000 0.437 152 A N 3.794 126.618 122.820 0.007 0.000 2.449 152 A HA 0.884 5.204 4.320 0.001 0.000 0.302 152 A C -1.506 176.083 177.584 0.008 0.000 1.048 152 A CA -0.615 51.419 52.037 -0.005 0.000 0.708 152 A CB 1.822 20.812 19.000 -0.017 0.000 1.274 152 A HN 1.176 nan 8.150 nan 0.000 0.410 153 L N 2.376 123.607 121.223 0.013 0.000 2.319 153 L HA 0.643 4.983 4.340 0.001 0.000 0.281 153 L C -0.863 176.038 176.870 0.051 0.000 1.005 153 L CA -0.150 54.706 54.840 0.027 0.000 0.828 153 L CB 1.090 43.169 42.059 0.032 0.000 1.227 153 L HN 0.695 nan 8.230 nan 0.000 0.415 154 L N 4.963 126.216 121.223 0.050 0.000 2.352 154 L HA 0.607 4.947 4.340 0.001 0.000 0.269 154 L C -0.509 176.455 176.870 0.155 0.000 1.034 154 L CA -0.764 54.143 54.840 0.111 0.000 0.806 154 L CB 1.857 43.913 42.059 -0.004 0.000 1.244 154 L HN 0.468 nan 8.230 nan 0.000 0.447 155 I N 1.092 121.798 120.570 0.226 0.000 2.603 155 I HA 0.418 4.589 4.170 0.001 0.000 0.300 155 I C -0.385 175.874 176.117 0.237 0.000 1.017 155 I CA -0.834 60.583 61.300 0.195 0.000 1.098 155 I CB 1.716 39.800 38.000 0.140 0.000 1.279 155 I HN 0.569 nan 8.210 nan 0.000 0.437 156 K N 0.000 120.494 120.400 0.157 0.000 2.780 156 K HA 0.000 4.321 4.320 0.001 0.000 0.191 156 K CA 0.000 56.323 56.287 0.061 0.000 0.838 156 K CB 0.000 32.501 32.500 0.001 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543