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 2ed4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEAFKEALA RFASGVTVVA ARLGEEERGM TATAFMSLSL EPPLVALAVS DATA SEQUENCE ERAKLLPVLE GAGAFTVSLL REGQEAVSEH FAGRPKEGIA LEEGRVKGAL DATA SEQUENCE AVLRCRLHAL YPGGDHRIVV GLVEEVELGE GGPPLVYFQR GYRRLVWPS 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N -1.184 119.234 120.400 0.030 0.000 3.274 2 K HA -0.189 4.132 4.320 0.001 0.000 0.300 2 K C 0.445 177.120 176.600 0.124 0.000 1.230 2 K CA 1.699 58.028 56.287 0.070 0.000 0.884 2 K CB -1.923 30.593 32.500 0.025 0.000 1.242 2 K HN 0.891 nan 8.250 nan 0.000 0.467 3 E N 0.323 120.570 120.200 0.078 0.000 2.085 3 E HA -0.106 4.244 4.350 0.001 0.000 0.194 3 E C 2.075 178.717 176.600 0.070 0.000 0.994 3 E CA 1.762 58.200 56.400 0.064 0.000 0.801 3 E CB -0.163 29.559 29.700 0.037 0.000 0.743 3 E HN 0.509 nan 8.360 nan 0.000 0.453 4 A N 0.114 122.981 122.820 0.078 0.000 1.898 4 A HA -0.142 4.178 4.320 0.001 0.000 0.216 4 A C 2.120 179.755 177.584 0.085 0.000 1.181 4 A CA 1.230 53.306 52.037 0.065 0.000 0.620 4 A CB -0.805 18.232 19.000 0.062 0.000 0.819 4 A HN 0.350 nan 8.150 nan 0.000 0.442 5 F N 0.777 120.724 119.950 -0.005 0.000 2.134 5 F HA -0.156 4.371 4.527 0.000 0.000 0.299 5 F C 2.107 177.906 175.800 -0.003 0.000 1.097 5 F CA 2.205 60.201 58.000 -0.006 0.000 1.264 5 F CB -0.122 38.873 39.000 -0.008 0.000 1.001 5 F HN 0.112 nan 8.300 nan 0.000 0.479 6 K N -0.231 120.266 120.400 0.163 0.000 2.097 6 K HA -0.209 4.112 4.320 0.001 0.000 0.205 6 K C 1.995 178.561 176.600 -0.056 0.000 1.050 6 K CA 1.477 57.797 56.287 0.055 0.000 0.938 6 K CB -0.261 32.313 32.500 0.124 0.000 0.718 6 K HN 0.194 nan 8.250 nan 0.000 0.442 7 E N 1.190 121.365 120.200 -0.042 0.000 2.072 7 E HA -0.128 4.222 4.350 0.001 0.000 0.191 7 E C 1.721 178.262 176.600 -0.098 0.000 0.985 7 E CA 1.476 57.836 56.400 -0.067 0.000 0.801 7 E CB -0.146 29.530 29.700 -0.040 0.000 0.750 7 E HN 0.265 nan 8.360 nan 0.000 0.452 8 A N 0.645 123.391 122.820 -0.123 0.000 1.877 8 A HA -0.114 4.206 4.320 0.001 0.000 0.216 8 A C 2.108 179.602 177.584 -0.150 0.000 1.186 8 A CA 1.353 53.309 52.037 -0.134 0.000 0.620 8 A CB -0.640 18.257 19.000 -0.171 0.000 0.822 8 A HN 0.344 nan 8.150 nan 0.000 0.443 9 L N -0.612 120.444 121.223 -0.278 0.000 2.201 9 L HA -0.087 4.253 4.340 0.001 0.000 0.212 9 L C 2.848 179.702 176.870 -0.028 0.000 1.105 9 L CA 1.695 56.419 54.840 -0.193 0.000 0.775 9 L CB -1.560 40.283 42.059 -0.359 0.000 0.913 9 L HN 0.472 nan 8.230 nan 0.000 0.440 10 A N -0.397 122.374 122.820 -0.081 0.000 2.121 10 A HA -0.151 4.170 4.320 0.001 0.000 0.218 10 A C 2.188 179.646 177.584 -0.210 0.000 1.154 10 A CA 0.819 52.784 52.037 -0.120 0.000 0.679 10 A CB -0.379 18.517 19.000 -0.173 0.000 0.795 10 A HN 0.355 nan 8.150 nan 0.000 0.458 11 R N -2.050 118.408 120.500 -0.070 0.000 2.334 11 R HA 0.168 4.508 4.340 0.001 0.000 0.220 11 R C -0.628 175.915 176.300 0.405 0.000 0.917 11 R CA -0.191 55.965 56.100 0.094 0.000 1.073 11 R CB -0.014 30.341 30.300 0.091 0.000 1.056 11 R HN 0.442 nan 8.270 nan 0.000 0.506 12 F N 1.554 121.604 119.950 0.166 0.000 2.332 12 F HA 0.453 4.980 4.527 0.001 0.000 0.368 12 F C -0.034 175.913 175.800 0.245 0.000 1.110 12 F CA -1.616 56.481 58.000 0.162 0.000 1.087 12 F CB 0.473 39.506 39.000 0.056 0.000 1.235 12 F HN -0.089 nan 8.300 nan 0.000 0.470 13 A N 4.315 126.968 122.820 -0.278 0.000 2.386 13 A HA 0.674 4.995 4.320 0.001 0.000 0.248 13 A C -0.221 177.082 177.584 -0.469 0.000 1.082 13 A CA 0.442 52.356 52.037 -0.206 0.000 0.789 13 A CB 0.172 18.960 19.000 -0.353 0.000 1.025 13 A HN 1.097 nan 8.150 nan 0.000 0.490 14 S N 0.024 115.645 115.700 -0.132 0.000 2.587 14 S HA 0.699 5.169 4.470 0.001 0.000 0.269 14 S C 0.036 174.669 174.600 0.056 0.000 1.154 14 S CA -0.256 57.912 58.200 -0.054 0.000 0.824 14 S CB 0.611 63.864 63.200 0.089 0.000 1.118 14 S HN 1.788 nan 8.310 nan 0.000 0.462 15 G N -0.139 108.703 108.800 0.069 0.000 2.588 15 G HA2 0.567 4.527 3.960 0.001 0.000 0.278 15 G HA3 0.567 4.527 3.960 0.001 0.000 0.278 15 G C -0.939 174.018 174.900 0.096 0.000 1.307 15 G CA -0.614 44.528 45.100 0.069 0.000 1.016 15 G HN 1.162 nan 8.290 nan 0.000 0.503 16 V N 0.009 119.965 119.914 0.070 0.000 2.588 16 V HA 0.643 4.763 4.120 0.001 0.000 0.304 16 V C 0.362 176.448 176.094 -0.015 0.000 1.042 16 V CA -0.409 61.929 62.300 0.063 0.000 0.877 16 V CB 1.472 33.378 31.823 0.139 0.000 0.996 16 V HN 1.172 nan 8.190 nan 0.000 0.425 17 T N 1.354 115.876 114.554 -0.054 0.000 2.930 17 T HA 0.827 5.178 4.350 0.001 0.000 0.290 17 T C -0.955 173.682 174.700 -0.104 0.000 1.052 17 T CA -0.793 61.223 62.100 -0.140 0.000 1.017 17 T CB 2.025 70.719 68.868 -0.291 0.000 1.137 17 T HN 0.339 nan 8.240 nan 0.000 0.511 18 V N 1.925 121.745 119.914 -0.157 0.000 2.407 18 V HA 0.509 4.629 4.120 0.001 0.000 0.291 18 V C -0.422 175.549 176.094 -0.204 0.000 1.018 18 V CA -0.761 61.408 62.300 -0.218 0.000 0.842 18 V CB 1.628 33.218 31.823 -0.387 0.000 0.996 18 V HN 0.906 nan 8.190 nan 0.000 0.426 19 V N 4.270 124.091 119.914 -0.155 0.000 2.427 19 V HA 0.894 5.015 4.120 0.001 0.000 0.286 19 V C 0.373 176.406 176.094 -0.101 0.000 1.034 19 V CA -0.211 62.037 62.300 -0.086 0.000 0.893 19 V CB 1.458 33.228 31.823 -0.088 0.000 0.982 19 V HN 1.003 nan 8.190 nan 0.000 0.452 20 A N 3.794 126.596 122.820 -0.029 0.000 2.498 20 A HA 1.042 5.362 4.320 0.001 0.000 0.298 20 A C -0.566 177.060 177.584 0.071 0.000 1.075 20 A CA -0.232 51.790 52.037 -0.025 0.000 0.714 20 A CB 2.084 21.033 19.000 -0.085 0.000 1.299 20 A HN 1.559 nan 8.150 nan 0.000 0.407 21 A N 0.984 123.838 122.820 0.055 0.000 2.572 21 A HA 0.865 5.186 4.320 0.001 0.000 0.295 21 A C -0.883 176.734 177.584 0.054 0.000 1.072 21 A CA -0.607 51.480 52.037 0.084 0.000 0.691 21 A CB 1.512 20.567 19.000 0.093 0.000 1.291 21 A HN 0.925 nan 8.150 nan 0.000 0.404 22 R N 1.387 121.918 120.500 0.052 0.000 2.532 22 R HA 0.637 4.977 4.340 0.001 0.000 0.297 22 R C -2.530 173.791 176.300 0.034 0.000 0.984 22 R CA -0.639 55.484 56.100 0.038 0.000 0.884 22 R CB 1.454 31.773 30.300 0.032 0.000 1.182 22 R HN 0.816 nan 8.270 nan 0.000 0.442 23 L N 5.126 126.366 121.223 0.028 0.000 2.471 23 L HA 0.473 4.814 4.340 0.001 0.000 0.263 23 L C 0.385 177.267 176.870 0.019 0.000 0.985 23 L CA 0.967 55.821 54.840 0.023 0.000 0.868 23 L CB 1.400 43.472 42.059 0.022 0.000 1.203 23 L HN 0.994 nan 8.230 nan 0.000 0.429 24 G N 4.080 112.890 108.800 0.016 0.000 2.583 24 G HA2 -0.383 3.577 3.960 0.001 0.000 0.292 24 G HA3 -0.383 3.577 3.960 0.001 0.000 0.292 24 G C 0.583 175.492 174.900 0.016 0.000 1.203 24 G CA 0.628 45.736 45.100 0.014 0.000 0.987 24 G HN 0.624 nan 8.290 nan 0.000 0.554 25 E N 1.499 121.708 120.200 0.014 0.000 2.418 25 E HA 0.226 4.577 4.350 0.001 0.000 0.197 25 E C 1.166 177.778 176.600 0.020 0.000 1.026 25 E CA 1.104 57.514 56.400 0.016 0.000 0.862 25 E CB 0.178 29.886 29.700 0.013 0.000 0.799 25 E HN 0.587 nan 8.360 nan 0.000 0.518 26 E N 0.943 121.155 120.200 0.021 0.000 2.166 26 E HA 0.223 4.573 4.350 0.001 0.000 0.275 26 E C -0.988 175.632 176.600 0.032 0.000 0.941 26 E CA -0.436 55.979 56.400 0.026 0.000 0.784 26 E CB 0.910 30.622 29.700 0.021 0.000 1.115 26 E HN -0.029 nan 8.360 nan 0.000 0.399 27 E N 4.381 124.606 120.200 0.042 0.000 2.263 27 E HA 0.351 4.701 4.350 0.001 0.000 0.268 27 E C -1.244 175.397 176.600 0.068 0.000 0.884 27 E CA -0.633 55.798 56.400 0.050 0.000 0.766 27 E CB 1.170 30.901 29.700 0.052 0.000 1.196 27 E HN 0.402 nan 8.360 nan 0.000 0.416 28 R N 2.053 122.590 120.500 0.062 0.000 2.807 28 R HA 0.670 5.010 4.340 0.001 0.000 0.276 28 R C -0.627 175.712 176.300 0.065 0.000 0.979 28 R CA -0.957 55.192 56.100 0.082 0.000 0.928 28 R CB 2.294 32.627 30.300 0.054 0.000 1.191 28 R HN 0.537 nan 8.270 nan 0.000 0.471 29 G N 1.269 110.147 108.800 0.131 0.000 2.524 29 G HA2 0.670 4.630 3.960 0.001 0.000 0.310 29 G HA3 0.670 4.630 3.960 0.001 0.000 0.310 29 G C -1.302 173.667 174.900 0.115 0.000 1.279 29 G CA -0.493 44.580 45.100 -0.046 0.000 0.974 29 G HN 0.428 nan 8.290 nan 0.000 0.484 30 M N 1.372 120.953 119.600 -0.031 0.000 2.371 30 M HA 0.387 4.868 4.480 0.001 0.000 0.287 30 M C -0.879 175.433 176.300 0.020 0.000 1.149 30 M CA -0.468 54.868 55.300 0.061 0.000 0.929 30 M CB 2.162 34.772 32.600 0.015 0.000 1.683 30 M HN 0.472 nan 8.290 nan 0.000 0.470 31 T N 3.209 117.821 114.554 0.096 0.000 2.851 31 T HA 0.645 4.996 4.350 0.001 0.000 0.298 31 T C -0.499 174.217 174.700 0.025 0.000 0.977 31 T CA -0.169 61.970 62.100 0.065 0.000 1.126 31 T CB 0.655 69.587 68.868 0.106 0.000 0.916 31 T HN 0.632 nan 8.240 nan 0.000 0.529 32 A N 2.192 125.019 122.820 0.012 0.000 2.459 32 A HA 0.619 4.939 4.320 0.001 0.000 0.296 32 A C 0.861 178.477 177.584 0.054 0.000 1.039 32 A CA -0.735 51.324 52.037 0.036 0.000 0.698 32 A CB 1.227 20.259 19.000 0.052 0.000 1.261 32 A HN 0.793 nan 8.150 nan 0.000 0.405 33 T N -0.930 113.668 114.554 0.073 0.000 3.014 33 T HA 0.382 4.732 4.350 0.001 0.000 0.250 33 T C 0.933 175.751 174.700 0.198 0.000 1.060 33 T CA 0.856 63.028 62.100 0.120 0.000 1.040 33 T CB 0.078 69.002 68.868 0.093 0.000 0.971 33 T HN 1.481 nan 8.240 nan 0.000 0.497 34 A N 1.626 124.549 122.820 0.172 0.000 2.915 34 A HA 0.594 4.914 4.320 0.001 0.000 0.292 34 A C -0.603 177.123 177.584 0.236 0.000 1.632 34 A CA -0.546 51.592 52.037 0.169 0.000 1.337 34 A CB -1.254 17.808 19.000 0.104 0.000 1.111 34 A HN 0.594 nan 8.150 nan 0.000 0.569 35 F N 2.561 122.565 119.950 0.089 0.000 2.601 35 F HA 0.773 5.301 4.527 0.001 0.000 0.309 35 F C -0.749 175.109 175.800 0.097 0.000 1.089 35 F CA -1.212 56.839 58.000 0.085 0.000 0.940 35 F CB 1.689 40.737 39.000 0.079 0.000 1.273 35 F HN 0.567 nan 8.300 nan 0.000 0.450 36 M N 3.237 122.291 119.600 -0.910 0.000 2.562 36 M HA 0.414 4.894 4.480 0.001 0.000 0.281 36 M C -1.541 174.336 176.300 -0.705 0.000 1.195 36 M CA -0.829 54.104 55.300 -0.612 0.000 0.888 36 M CB 1.619 34.092 32.600 -0.212 0.000 1.731 36 M HN 0.497 nan 8.290 nan 0.000 0.493 37 S N 0.617 116.085 115.700 -0.387 0.000 2.572 37 S HA 0.423 4.893 4.470 0.001 0.000 0.279 37 S C -0.028 174.480 174.600 -0.154 0.000 1.341 37 S CA -0.375 57.693 58.200 -0.220 0.000 1.043 37 S CB 0.843 63.997 63.200 -0.076 0.000 0.887 37 S HN 0.691 nan 8.310 nan 0.000 0.516 38 L N 4.289 125.450 121.223 -0.103 0.000 2.638 38 L HA 0.551 4.891 4.340 0.001 0.000 0.195 38 L C 0.428 177.277 176.870 -0.035 0.000 1.065 38 L CA 0.692 55.495 54.840 -0.061 0.000 0.859 38 L CB 0.198 42.235 42.059 -0.037 0.000 1.269 38 L HN 0.639 nan 8.230 nan 0.000 0.484 39 S N -1.786 113.895 115.700 -0.032 0.000 2.588 39 S HA 0.443 4.913 4.470 0.001 0.000 0.275 39 S C -0.130 174.454 174.600 -0.026 0.000 1.130 39 S CA -0.455 57.729 58.200 -0.026 0.000 0.855 39 S CB 1.433 64.616 63.200 -0.028 0.000 1.116 39 S HN 0.143 nan 8.310 nan 0.000 0.472 40 L N 1.843 123.054 121.223 -0.019 0.000 2.362 40 L HA 0.609 4.950 4.340 0.001 0.000 0.204 40 L C -0.106 176.752 176.870 -0.020 0.000 1.060 40 L CA 1.276 56.107 54.840 -0.015 0.000 0.827 40 L CB -0.015 42.040 42.059 -0.007 0.000 1.027 40 L HN 0.636 nan 8.230 nan 0.000 0.474 41 E N 1.800 121.988 120.200 -0.020 0.000 2.402 41 E HA 0.379 4.730 4.350 0.001 0.000 0.244 41 E C -2.315 174.271 176.600 -0.023 0.000 0.945 41 E CA -1.724 54.664 56.400 -0.020 0.000 0.774 41 E CB 1.042 30.736 29.700 -0.010 0.000 1.296 41 E HN 0.227 nan 8.360 nan 0.000 0.414 42 P HA 0.305 nan 4.420 nan 0.000 0.276 42 P C -2.641 174.614 177.300 -0.076 0.000 1.261 42 P CA -1.649 61.410 63.100 -0.068 0.000 0.800 42 P CB 0.279 31.912 31.700 -0.112 0.000 1.066 43 P HA 0.226 nan 4.420 nan 0.000 0.273 43 P C -0.745 176.512 177.300 -0.072 0.000 1.319 43 P CA 0.406 63.475 63.100 -0.053 0.000 0.885 43 P CB 0.243 31.922 31.700 -0.036 0.000 1.015 44 L N 4.078 125.264 121.223 -0.061 0.000 2.354 44 L HA 0.727 5.067 4.340 0.001 0.000 0.264 44 L C 0.418 177.279 176.870 -0.015 0.000 1.008 44 L CA -1.325 53.485 54.840 -0.050 0.000 0.819 44 L CB 2.337 44.353 42.059 -0.072 0.000 1.339 44 L HN 0.145 nan 8.230 nan 0.000 0.420 45 V N -1.350 118.581 119.914 0.029 0.000 3.040 45 V HA 1.013 5.133 4.120 0.001 0.000 0.312 45 V C -0.604 175.508 176.094 0.031 0.000 1.115 45 V CA -0.653 61.633 62.300 -0.023 0.000 0.998 45 V CB 1.731 33.616 31.823 0.103 0.000 1.042 45 V HN 0.880 nan 8.190 nan 0.000 0.433 46 A N 3.012 125.776 122.820 -0.093 0.000 2.401 46 A HA 1.013 5.333 4.320 0.001 0.000 0.310 46 A C -1.185 176.406 177.584 0.012 0.000 1.075 46 A CA -0.715 51.329 52.037 0.012 0.000 0.746 46 A CB 1.562 20.563 19.000 0.002 0.000 1.277 46 A HN 1.055 nan 8.150 nan 0.000 0.425 47 L N 0.260 121.540 121.223 0.094 0.000 2.415 47 L HA 0.805 5.145 4.340 0.001 0.000 0.256 47 L C 0.009 176.932 176.870 0.088 0.000 1.010 47 L CA -0.439 54.475 54.840 0.124 0.000 0.826 47 L CB 2.351 44.500 42.059 0.150 0.000 1.405 47 L HN 0.857 nan 8.230 nan 0.000 0.410 48 A N 1.308 124.196 122.820 0.112 0.000 2.291 48 A HA 0.810 5.131 4.320 0.001 0.000 0.311 48 A C -1.087 176.638 177.584 0.234 0.000 1.224 48 A CA -0.535 51.595 52.037 0.155 0.000 0.821 48 A CB 1.015 20.077 19.000 0.103 0.000 1.172 48 A HN 0.363 nan 8.150 nan 0.000 0.494 49 V N 2.337 122.338 119.914 0.144 0.000 2.417 49 V HA 0.399 4.519 4.120 0.001 0.000 0.291 49 V C 0.934 176.941 176.094 -0.145 0.000 1.024 49 V CA -0.545 61.769 62.300 0.022 0.000 0.861 49 V CB 1.680 33.465 31.823 -0.062 0.000 0.985 49 V HN 0.991 nan 8.190 nan 0.000 0.436 50 S N 3.203 118.648 115.700 -0.426 0.000 2.558 50 S HA -0.002 4.468 4.470 0.001 0.000 0.293 50 S C 1.262 175.679 174.600 -0.306 0.000 1.292 50 S CA -0.174 57.597 58.200 -0.715 0.000 1.063 50 S CB 0.462 63.351 63.200 -0.518 0.000 0.831 50 S HN 0.769 nan 8.310 nan 0.000 0.499 51 E N 3.413 123.471 120.200 -0.238 0.000 2.338 51 E HA -0.066 4.284 4.350 0.001 0.000 0.197 51 E C 1.511 178.052 176.600 -0.099 0.000 1.007 51 E CA 0.635 56.966 56.400 -0.115 0.000 0.849 51 E CB 0.005 29.664 29.700 -0.068 0.000 0.774 51 E HN 0.473 nan 8.360 nan 0.000 0.506 52 R N 0.229 120.655 120.500 -0.122 0.000 2.300 52 R HA 0.185 4.525 4.340 0.001 0.000 0.199 52 R C 0.212 176.465 176.300 -0.077 0.000 0.920 52 R CA 0.203 56.252 56.100 -0.084 0.000 1.046 52 R CB 0.057 30.312 30.300 -0.075 0.000 0.984 52 R HN -0.026 nan 8.270 nan 0.000 0.493 53 A N 0.944 123.707 122.820 -0.097 0.000 2.488 53 A HA 0.068 4.388 4.320 0.001 0.000 0.249 53 A C 0.556 178.110 177.584 -0.050 0.000 1.083 53 A CA -0.030 51.963 52.037 -0.072 0.000 0.768 53 A CB 0.329 19.279 19.000 -0.084 0.000 1.017 53 A HN 0.249 nan 8.150 nan 0.000 0.496 54 K N 1.651 122.031 120.400 -0.033 0.000 2.283 54 K HA -0.117 4.203 4.320 0.001 0.000 0.202 54 K C 1.631 178.221 176.600 -0.018 0.000 1.048 54 K CA 1.041 57.315 56.287 -0.021 0.000 0.948 54 K CB -0.268 32.225 32.500 -0.012 0.000 0.742 54 K HN 0.681 nan 8.250 nan 0.000 0.458 55 L N 1.199 122.409 121.223 -0.021 0.000 2.083 55 L HA -0.130 4.210 4.340 0.001 0.000 0.209 55 L C 1.924 178.771 176.870 -0.039 0.000 1.083 55 L CA 1.262 56.088 54.840 -0.023 0.000 0.752 55 L CB -0.463 41.577 42.059 -0.033 0.000 0.899 55 L HN 0.041 nan 8.230 nan 0.000 0.433 56 L N 0.517 121.709 121.223 -0.052 0.000 1.971 56 L HA -0.136 4.205 4.340 0.001 0.000 0.215 56 L C -0.393 176.453 176.870 -0.040 0.000 1.072 56 L CA 2.368 57.173 54.840 -0.059 0.000 0.758 56 L CB -1.910 40.111 42.059 -0.063 0.000 0.889 56 L HN 0.212 nan 8.230 nan 0.000 0.433 57 P HA -0.109 nan 4.420 nan 0.000 0.218 57 P C 2.020 179.316 177.300 -0.007 0.000 1.149 57 P CA 1.170 64.260 63.100 -0.017 0.000 0.817 57 P CB 0.033 31.724 31.700 -0.015 0.000 0.785 58 V N -0.330 119.581 119.914 -0.004 0.000 2.307 58 V HA -0.196 3.924 4.120 0.001 0.000 0.245 58 V C 2.373 178.478 176.094 0.019 0.000 1.045 58 V CA 1.443 63.748 62.300 0.009 0.000 1.024 58 V CB -1.190 30.641 31.823 0.013 0.000 0.651 58 V HN 0.075 nan 8.190 nan 0.000 0.449 59 L N -0.112 121.115 121.223 0.007 0.000 2.046 59 L HA -0.201 4.140 4.340 0.001 0.000 0.208 59 L C 2.585 179.478 176.870 0.040 0.000 1.077 59 L CA 1.842 56.697 54.840 0.025 0.000 0.747 59 L CB -0.285 41.736 42.059 -0.062 0.000 0.896 59 L HN 0.376 nan 8.230 nan 0.000 0.432 60 E N -0.370 119.834 120.200 0.006 0.000 2.051 60 E HA -0.184 4.166 4.350 0.001 0.000 0.192 60 E C 2.039 178.649 176.600 0.017 0.000 0.991 60 E CA 1.088 57.492 56.400 0.007 0.000 0.799 60 E CB -0.406 29.287 29.700 -0.012 0.000 0.748 60 E HN 0.701 nan 8.360 nan 0.000 0.449 61 G N 0.939 109.748 108.800 0.015 0.000 2.408 61 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 61 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 61 G C 1.663 176.578 174.900 0.025 0.000 1.150 61 G CA 0.719 45.828 45.100 0.015 0.000 0.776 61 G HN 0.328 nan 8.290 nan 0.000 0.542 62 A N 0.064 122.907 122.820 0.039 0.000 1.930 62 A HA 0.362 4.683 4.320 0.001 0.000 0.217 62 A C 2.333 179.949 177.584 0.054 0.000 1.175 62 A CA 1.774 53.839 52.037 0.047 0.000 0.627 62 A CB -0.756 18.282 19.000 0.064 0.000 0.815 62 A HN 1.634 nan 8.150 nan 0.000 0.443 63 G N -2.573 106.271 108.800 0.073 0.000 2.153 63 G HA2 0.195 4.155 3.960 0.001 0.000 0.252 63 G HA3 0.195 4.155 3.960 0.001 0.000 0.252 63 G C 0.246 175.200 174.900 0.089 0.000 0.994 63 G CA 0.888 46.033 45.100 0.075 0.000 0.698 63 G HN 1.993 nan 8.290 nan 0.000 0.521 64 A N -1.256 121.642 122.820 0.129 0.000 2.608 64 A HA 1.045 5.366 4.320 0.001 0.000 0.292 64 A C -0.685 177.009 177.584 0.184 0.000 1.066 64 A CA 0.010 52.081 52.037 0.058 0.000 0.676 64 A CB 1.239 20.231 19.000 -0.014 0.000 1.277 64 A HN 1.860 nan 8.150 nan 0.000 0.413 65 F N -1.442 118.513 119.950 0.009 0.000 2.817 65 F HA 0.858 5.385 4.527 0.001 0.000 0.317 65 F C -0.347 175.450 175.800 -0.005 0.000 1.168 65 F CA -0.185 57.815 58.000 -0.000 0.000 0.911 65 F CB 1.132 40.135 39.000 0.005 0.000 1.337 65 F HN 0.954 nan 8.300 nan 0.000 0.464 66 T N -0.702 113.989 114.554 0.229 0.000 2.907 66 T HA 0.826 5.176 4.350 0.001 0.000 0.292 66 T C -1.592 173.206 174.700 0.163 0.000 1.043 66 T CA -0.851 61.301 62.100 0.087 0.000 1.003 66 T CB 1.701 70.573 68.868 0.007 0.000 1.084 66 T HN 0.870 nan 8.240 nan 0.000 0.483 67 V N 2.017 121.968 119.914 0.062 0.000 2.482 67 V HA 0.565 4.685 4.120 0.001 0.000 0.295 67 V C -0.343 175.677 176.094 -0.122 0.000 1.026 67 V CA -0.805 61.480 62.300 -0.026 0.000 0.856 67 V CB 1.820 33.623 31.823 -0.032 0.000 1.001 67 V HN 1.094 nan 8.190 nan 0.000 0.424 68 S N 5.904 121.511 115.700 -0.155 0.000 2.437 68 S HA 0.649 5.120 4.470 0.001 0.000 0.305 68 S C -0.344 174.151 174.600 -0.175 0.000 1.109 68 S CA -0.568 57.545 58.200 -0.144 0.000 1.099 68 S CB 1.066 64.190 63.200 -0.127 0.000 1.004 68 S HN 0.551 nan 8.310 nan 0.000 0.475 69 L N 4.159 125.285 121.223 -0.162 0.000 2.261 69 L HA 0.383 4.724 4.340 0.001 0.000 0.289 69 L C -0.208 176.606 176.870 -0.093 0.000 1.059 69 L CA -0.511 54.237 54.840 -0.153 0.000 0.816 69 L CB 0.052 42.029 42.059 -0.138 0.000 1.191 69 L HN 0.416 nan 8.230 nan 0.000 0.431 70 L N 4.451 125.633 121.223 -0.069 0.000 2.426 70 L HA 0.302 4.643 4.340 0.001 0.000 0.271 70 L C 0.763 177.606 176.870 -0.045 0.000 1.169 70 L CA -0.228 54.587 54.840 -0.042 0.000 0.836 70 L CB 0.410 42.462 42.059 -0.011 0.000 1.112 70 L HN 0.723 nan 8.230 nan 0.000 0.465 71 R N 1.517 121.987 120.500 -0.051 0.000 2.607 71 R HA 0.374 4.714 4.340 0.001 0.000 0.261 71 R C -0.264 176.000 176.300 -0.060 0.000 1.051 71 R CA -0.901 55.157 56.100 -0.069 0.000 1.110 71 R CB 0.959 31.216 30.300 -0.071 0.000 1.158 71 R HN 0.546 nan 8.270 nan 0.000 0.543 72 E N -0.332 119.822 120.200 -0.077 0.000 2.452 72 E HA 0.066 4.416 4.350 0.001 0.000 0.261 72 E C 0.326 176.898 176.600 -0.047 0.000 0.987 72 E CA 1.499 57.865 56.400 -0.057 0.000 0.926 72 E CB 0.206 29.864 29.700 -0.069 0.000 0.934 72 E HN 0.845 nan 8.360 nan 0.000 0.452 73 G N 3.658 112.430 108.800 -0.046 0.000 2.213 73 G HA2 -0.288 3.672 3.960 0.001 0.000 0.226 73 G HA3 -0.288 3.672 3.960 0.001 0.000 0.226 73 G C 0.535 175.397 174.900 -0.063 0.000 0.992 73 G CA 0.306 45.377 45.100 -0.048 0.000 0.632 73 G HN 0.602 nan 8.290 nan 0.000 0.511 74 Q N 0.099 119.857 119.800 -0.070 0.000 2.211 74 Q HA 0.291 4.631 4.340 0.001 0.000 0.231 74 Q C 1.603 177.528 176.000 -0.125 0.000 0.865 74 Q CA 0.264 56.026 55.803 -0.068 0.000 0.997 74 Q CB 0.400 29.117 28.738 -0.035 0.000 1.101 74 Q HN 0.729 nan 8.270 nan 0.000 0.468 75 E N 1.243 121.309 120.200 -0.223 0.000 2.118 75 E HA -0.245 4.106 4.350 0.001 0.000 0.195 75 E C 1.740 178.161 176.600 -0.299 0.000 0.992 75 E CA 1.230 57.346 56.400 -0.474 0.000 0.804 75 E CB 0.104 29.474 29.700 -0.549 0.000 0.741 75 E HN 0.458 nan 8.360 nan 0.000 0.458 76 A N 0.409 123.136 122.820 -0.154 0.000 1.940 76 A HA -0.154 4.166 4.320 0.001 0.000 0.219 76 A C 2.379 179.950 177.584 -0.021 0.000 1.176 76 A CA 1.520 53.510 52.037 -0.078 0.000 0.631 76 A CB -0.602 18.359 19.000 -0.065 0.000 0.814 76 A HN 0.233 nan 8.150 nan 0.000 0.446 77 V N -0.530 119.386 119.914 0.004 0.000 2.307 77 V HA -0.210 3.911 4.120 0.001 0.000 0.245 77 V C 2.807 179.042 176.094 0.235 0.000 1.045 77 V CA 2.277 64.656 62.300 0.132 0.000 1.024 77 V CB -0.857 31.057 31.823 0.152 0.000 0.651 77 V HN 0.679 nan 8.190 nan 0.000 0.449 78 S N -0.601 115.172 115.700 0.122 0.000 2.359 78 S HA -0.235 4.235 4.470 0.001 0.000 0.224 78 S C 2.054 176.760 174.600 0.176 0.000 1.035 78 S CA 1.696 59.995 58.200 0.165 0.000 1.018 78 S CB -0.297 62.991 63.200 0.147 0.000 0.876 78 S HN 0.615 nan 8.310 nan 0.000 0.448 79 E N 0.223 120.489 120.200 0.110 0.000 2.085 79 E HA -0.182 4.168 4.350 0.001 0.000 0.194 79 E C 1.907 178.544 176.600 0.062 0.000 0.994 79 E CA 1.550 58.017 56.400 0.110 0.000 0.801 79 E CB -0.764 28.981 29.700 0.075 0.000 0.743 79 E HN 0.797 nan 8.360 nan 0.000 0.453 80 H N -0.276 118.751 119.070 -0.072 0.000 2.290 80 H HA -0.124 4.433 4.556 0.000 0.000 0.298 80 H C 1.529 176.701 175.328 -0.260 0.000 1.087 80 H CA 1.754 57.670 56.048 -0.220 0.000 1.291 80 H CB -0.317 29.209 29.762 -0.392 0.000 1.369 80 H HN 0.045 nan 8.280 nan 0.000 0.492 81 F N -0.365 119.610 119.950 0.041 0.000 2.802 81 F HA 0.196 4.723 4.527 0.001 0.000 0.300 81 F C 2.083 177.856 175.800 -0.045 0.000 1.168 81 F CA 0.687 58.673 58.000 -0.023 0.000 1.433 81 F CB -0.092 38.937 39.000 0.048 0.000 1.115 81 F HN 0.307 nan 8.300 nan 0.000 0.582 82 A N -0.717 122.146 122.820 0.072 0.000 2.387 82 A HA 0.552 4.872 4.320 0.001 0.000 0.234 82 A C 1.842 179.417 177.584 -0.015 0.000 1.253 82 A CA 0.581 52.643 52.037 0.041 0.000 0.894 82 A CB -0.602 18.431 19.000 0.055 0.000 0.963 82 A HN 0.489 nan 8.150 nan 0.000 0.508 83 G N -0.619 108.132 108.800 -0.082 0.000 2.179 83 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 83 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 83 G C 0.221 175.061 174.900 -0.099 0.000 0.990 83 G CA -0.049 44.992 45.100 -0.098 0.000 0.646 83 G HN 0.452 nan 8.290 nan 0.000 0.517 84 R N 1.169 121.614 120.500 -0.093 0.000 2.505 84 R HA 0.374 4.714 4.340 0.001 0.000 0.284 84 R C -2.708 173.555 176.300 -0.062 0.000 1.324 84 R CA -1.816 54.253 56.100 -0.052 0.000 1.432 84 R CB 1.186 31.488 30.300 0.004 0.000 1.107 84 R HN 0.121 nan 8.270 nan 0.000 0.587 85 P HA -0.131 nan 4.420 nan 0.000 0.263 85 P C -0.703 176.677 177.300 0.132 0.000 1.168 85 P CA 0.693 63.798 63.100 0.007 0.000 0.759 85 P CB 0.601 32.283 31.700 -0.029 0.000 0.782 86 K N 2.513 123.083 120.400 0.283 0.000 2.371 86 K HA 0.305 4.625 4.320 0.001 0.000 0.251 86 K C -0.118 176.449 176.600 -0.054 0.000 0.934 86 K CA -0.852 55.463 56.287 0.047 0.000 0.798 86 K CB 1.577 34.070 32.500 -0.012 0.000 1.204 86 K HN 0.349 nan 8.250 nan 0.000 0.427 87 E N 0.283 120.450 120.200 -0.055 0.000 2.415 87 E HA 0.088 4.438 4.350 0.001 0.000 0.263 87 E C 0.915 177.443 176.600 -0.120 0.000 0.995 87 E CA 0.745 57.103 56.400 -0.070 0.000 0.915 87 E CB 0.352 30.027 29.700 -0.043 0.000 0.951 87 E HN 0.822 nan 8.360 nan 0.000 0.449 88 G N 3.277 112.003 108.800 -0.124 0.000 2.166 88 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 88 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 88 G C 0.363 175.146 174.900 -0.194 0.000 0.986 88 G CA -0.107 44.916 45.100 -0.128 0.000 0.683 88 G HN 0.428 nan 8.290 nan 0.000 0.527 89 I N 1.202 121.541 120.570 -0.385 0.000 2.416 89 I HA 0.633 4.804 4.170 0.001 0.000 0.288 89 I C 0.715 176.620 176.117 -0.352 0.000 1.051 89 I CA 0.178 61.196 61.300 -0.470 0.000 1.375 89 I CB 0.626 38.063 38.000 -0.938 0.000 1.407 89 I HN 0.528 nan 8.210 nan 0.000 0.516 90 A N 7.044 129.818 122.820 -0.075 0.000 2.609 90 A HA 0.775 5.095 4.320 0.001 0.000 0.291 90 A C -1.036 176.659 177.584 0.184 0.000 1.096 90 A CA -0.665 51.418 52.037 0.076 0.000 0.684 90 A CB 1.322 20.337 19.000 0.025 0.000 1.282 90 A HN 0.539 nan 8.150 nan 0.000 0.412 91 L N 0.658 122.004 121.223 0.205 0.000 2.357 91 L HA 0.550 4.890 4.340 0.001 0.000 0.273 91 L C 0.021 176.929 176.870 0.063 0.000 1.080 91 L CA -0.179 54.734 54.840 0.123 0.000 0.803 91 L CB 1.268 43.384 42.059 0.096 0.000 1.174 91 L HN 0.748 nan 8.230 nan 0.000 0.443 92 E N 2.282 122.502 120.200 0.032 0.000 2.241 92 E HA 0.211 4.561 4.350 0.001 0.000 0.263 92 E C -0.883 175.722 176.600 0.007 0.000 0.882 92 E CA -0.557 55.854 56.400 0.019 0.000 0.769 92 E CB 1.575 31.283 29.700 0.013 0.000 1.185 92 E HN 0.438 nan 8.360 nan 0.000 0.415 93 E N 1.198 121.402 120.200 0.008 0.000 2.637 93 E HA -0.249 4.101 4.350 0.001 0.000 0.265 93 E C 0.648 177.247 176.600 -0.001 0.000 1.073 93 E CA 1.213 57.614 56.400 0.002 0.000 0.778 93 E CB -1.714 27.984 29.700 -0.004 0.000 1.362 93 E HN 1.121 nan 8.360 nan 0.000 0.413 94 G N -0.291 108.512 108.800 0.004 0.000 2.162 94 G HA2 -0.392 3.568 3.960 0.001 0.000 0.260 94 G HA3 -0.392 3.568 3.960 0.001 0.000 0.260 94 G C 0.273 175.161 174.900 -0.020 0.000 0.976 94 G CA 1.522 46.622 45.100 0.000 0.000 0.655 94 G HN 0.635 nan 8.290 nan 0.000 0.533 95 R N -1.941 118.542 120.500 -0.029 0.000 2.870 95 R HA 0.786 5.127 4.340 0.001 0.000 0.262 95 R C -0.695 175.570 176.300 -0.058 0.000 1.112 95 R CA -0.766 55.298 56.100 -0.060 0.000 0.976 95 R CB 0.440 30.710 30.300 -0.051 0.000 1.261 95 R HN 0.413 nan 8.270 nan 0.000 0.453 96 V N 1.501 121.367 119.914 -0.079 0.000 2.385 96 V HA 0.328 4.448 4.120 0.001 0.000 0.269 96 V C 0.239 176.318 176.094 -0.024 0.000 1.043 96 V CA -0.579 61.694 62.300 -0.045 0.000 0.906 96 V CB 0.892 32.677 31.823 -0.063 0.000 0.995 96 V HN 0.640 nan 8.190 nan 0.000 0.467 97 K N 3.539 123.936 120.400 -0.005 0.000 2.295 97 K HA 0.447 4.767 4.320 0.001 0.000 0.270 97 K C 1.142 177.736 176.600 -0.010 0.000 1.011 97 K CA 0.790 57.072 56.287 -0.008 0.000 0.953 97 K CB 0.604 33.103 32.500 -0.002 0.000 0.956 97 K HN 0.991 nan 8.250 nan 0.000 0.477 98 G N 1.386 110.178 108.800 -0.014 0.000 2.159 98 G HA2 -0.280 3.681 3.960 0.001 0.000 0.256 98 G HA3 -0.280 3.681 3.960 0.001 0.000 0.256 98 G C 0.104 174.989 174.900 -0.024 0.000 0.977 98 G CA 0.205 45.295 45.100 -0.016 0.000 0.652 98 G HN 0.890 nan 8.290 nan 0.000 0.531 99 A N -0.634 122.169 122.820 -0.030 0.000 2.313 99 A HA 0.790 5.111 4.320 0.001 0.000 0.261 99 A C 1.617 179.175 177.584 -0.042 0.000 1.090 99 A CA 0.253 52.266 52.037 -0.041 0.000 0.807 99 A CB 0.381 19.349 19.000 -0.053 0.000 1.055 99 A HN 0.665 nan 8.150 nan 0.000 0.492 100 L N -0.103 121.088 121.223 -0.052 0.000 2.083 100 L HA 0.093 4.433 4.340 0.001 0.000 0.209 100 L C 1.139 177.985 176.870 -0.039 0.000 1.083 100 L CA 1.601 56.411 54.840 -0.050 0.000 0.752 100 L CB -0.318 41.702 42.059 -0.066 0.000 0.899 100 L HN 0.865 nan 8.230 nan 0.000 0.433 101 A N -1.623 121.169 122.820 -0.046 0.000 2.597 101 A HA 0.634 4.954 4.320 0.001 0.000 0.292 101 A C -1.560 175.992 177.584 -0.053 0.000 1.057 101 A CA -0.477 51.537 52.037 -0.038 0.000 0.674 101 A CB 1.435 20.421 19.000 -0.024 0.000 1.278 101 A HN -0.244 nan 8.150 nan 0.000 0.416 102 V N 1.313 121.202 119.914 -0.041 0.000 2.638 102 V HA 0.526 4.646 4.120 0.001 0.000 0.306 102 V C -0.781 175.292 176.094 -0.035 0.000 1.052 102 V CA -0.336 61.935 62.300 -0.049 0.000 0.885 102 V CB 1.645 33.442 31.823 -0.044 0.000 0.999 102 V HN 0.733 nan 8.190 nan 0.000 0.424 103 L N 5.119 126.321 121.223 -0.034 0.000 2.305 103 L HA 0.625 4.965 4.340 0.001 0.000 0.284 103 L C 0.033 176.867 176.870 -0.060 0.000 1.013 103 L CA -0.590 54.236 54.840 -0.022 0.000 0.819 103 L CB 1.672 43.751 42.059 0.032 0.000 1.227 103 L HN 0.518 nan 8.230 nan 0.000 0.417 104 R N 2.472 122.922 120.500 -0.083 0.000 2.229 104 R HA 0.512 4.853 4.340 0.001 0.000 0.332 104 R C -1.095 175.085 176.300 -0.201 0.000 0.989 104 R CA -0.458 55.566 56.100 -0.128 0.000 0.842 104 R CB 1.247 31.497 30.300 -0.085 0.000 1.119 104 R HN 0.601 nan 8.270 nan 0.000 0.456 105 C N 1.971 121.035 119.300 -0.393 0.000 2.529 105 C HA 0.547 5.007 4.460 0.001 0.000 0.329 105 C C 0.282 174.986 174.990 -0.476 0.000 1.194 105 C CA -1.019 57.699 59.018 -0.501 0.000 1.779 105 C CB 1.558 28.788 27.740 -0.850 0.000 2.322 105 C HN 0.818 nan 8.230 nan 0.000 0.500 106 R N 1.261 121.599 120.500 -0.270 0.000 2.428 106 R HA 0.604 4.944 4.340 0.001 0.000 0.294 106 R C -0.753 175.509 176.300 -0.063 0.000 1.000 106 R CA -0.589 55.434 56.100 -0.128 0.000 0.960 106 R CB 0.636 30.912 30.300 -0.039 0.000 1.076 106 R HN 0.699 nan 8.270 nan 0.000 0.475 107 L N 4.368 125.623 121.223 0.054 0.000 2.530 107 L HA 0.091 4.431 4.340 0.001 0.000 0.273 107 L C 0.420 177.380 176.870 0.150 0.000 1.141 107 L CA 0.696 55.657 54.840 0.203 0.000 0.905 107 L CB 0.229 42.409 42.059 0.202 0.000 1.202 107 L HN 0.838 nan 8.230 nan 0.000 0.473 108 H N 4.470 123.583 119.070 0.072 0.000 2.399 108 H HA 0.581 5.137 4.556 0.001 0.000 0.300 108 H C 0.099 175.423 175.328 -0.006 0.000 1.048 108 H CA 0.776 56.843 56.048 0.032 0.000 1.370 108 H CB 0.526 30.316 29.762 0.047 0.000 1.428 108 H HN 0.718 nan 8.280 nan 0.000 0.534 109 A N -0.412 122.380 122.820 -0.047 0.000 2.583 109 A HA 0.512 4.833 4.320 0.001 0.000 0.292 109 A C -1.934 175.449 177.584 -0.336 0.000 1.045 109 A CA -0.747 51.121 52.037 -0.283 0.000 0.672 109 A CB 0.594 19.363 19.000 -0.384 0.000 1.283 109 A HN 0.162 nan 8.150 nan 0.000 0.419 110 L N 0.527 121.424 121.223 -0.543 0.000 2.401 110 L HA 0.760 5.101 4.340 0.001 0.000 0.266 110 L C -1.521 174.974 176.870 -0.625 0.000 0.991 110 L CA -0.628 53.968 54.840 -0.407 0.000 0.818 110 L CB 2.159 44.105 42.059 -0.188 0.000 1.321 110 L HN 0.786 nan 8.230 nan 0.000 0.413 111 Y N 0.822 121.132 120.300 0.017 0.000 2.553 111 Y HA 0.490 5.041 4.550 0.001 0.000 0.347 111 Y C -2.416 173.492 175.900 0.013 0.000 1.019 111 Y CA -2.656 55.451 58.100 0.013 0.000 1.032 111 Y CB 1.502 39.971 38.460 0.015 0.000 1.284 111 Y HN 0.340 nan 8.280 nan 0.000 0.466 112 P HA 0.255 nan 4.420 nan 0.000 0.269 112 P C 0.116 177.476 177.300 0.101 0.000 1.209 112 P CA 0.138 63.298 63.100 0.101 0.000 0.776 112 P CB 0.632 32.377 31.700 0.075 0.000 0.876 113 G N 1.114 109.964 108.800 0.083 0.000 4.988 113 G HA2 0.474 4.434 3.960 0.001 0.000 0.227 113 G HA3 0.474 4.434 3.960 0.001 0.000 0.227 113 G C 0.511 175.452 174.900 0.070 0.000 0.955 113 G CA 0.293 45.439 45.100 0.077 0.000 0.784 113 G HN 0.847 nan 8.290 nan 0.000 0.537 114 G N 1.835 110.662 108.800 0.046 0.000 2.543 114 G HA2 -0.319 3.641 3.960 0.001 0.000 0.286 114 G HA3 -0.319 3.641 3.960 0.001 0.000 0.286 114 G C 0.930 175.865 174.900 0.059 0.000 1.153 114 G CA 1.032 46.153 45.100 0.034 0.000 0.968 114 G HN 0.981 nan 8.290 nan 0.000 0.544 115 D N 0.910 121.368 120.400 0.096 0.000 2.328 115 D HA 0.360 5.001 4.640 0.001 0.000 0.226 115 D C 0.800 177.186 176.300 0.144 0.000 1.066 115 D CA 0.831 54.896 54.000 0.107 0.000 0.861 115 D CB -0.041 40.819 40.800 0.099 0.000 0.912 115 D HN 0.665 nan 8.370 nan 0.000 0.521 116 H N -1.036 118.034 119.070 -0.001 0.000 2.834 116 H HA 0.657 5.213 4.556 0.001 0.000 0.369 116 H C -0.937 174.397 175.328 0.009 0.000 1.174 116 H CA -1.003 55.048 56.048 0.005 0.000 1.165 116 H CB 1.368 31.140 29.762 0.016 0.000 1.820 116 H HN -0.168 nan 8.280 nan 0.000 0.558 117 R N 0.991 121.563 120.500 0.120 0.000 2.445 117 R HA 0.458 4.799 4.340 0.001 0.000 0.308 117 R C -1.189 175.164 176.300 0.089 0.000 0.961 117 R CA -0.448 55.695 56.100 0.072 0.000 0.862 117 R CB 0.467 30.773 30.300 0.011 0.000 1.144 117 R HN 0.602 nan 8.270 nan 0.000 0.447 118 I N 4.869 125.506 120.570 0.111 0.000 2.396 118 I HA 0.186 4.356 4.170 0.001 0.000 0.289 118 I C -0.437 175.737 176.117 0.094 0.000 1.056 118 I CA -0.588 60.792 61.300 0.133 0.000 1.365 118 I CB 1.236 39.367 38.000 0.218 0.000 1.407 118 I HN 0.253 nan 8.210 nan 0.000 0.509 119 V N 7.890 127.838 119.914 0.058 0.000 2.370 119 V HA 0.320 4.441 4.120 0.001 0.000 0.283 119 V C 0.047 176.212 176.094 0.119 0.000 1.023 119 V CA -0.625 61.684 62.300 0.016 0.000 0.857 119 V CB 1.818 33.556 31.823 -0.142 0.000 0.985 119 V HN 0.372 nan 8.190 nan 0.000 0.443 120 V N 4.060 124.079 119.914 0.175 0.000 2.417 120 V HA 0.786 4.906 4.120 0.001 0.000 0.291 120 V C 0.642 176.951 176.094 0.357 0.000 1.024 120 V CA -0.285 62.169 62.300 0.257 0.000 0.861 120 V CB 1.693 33.683 31.823 0.279 0.000 0.985 120 V HN 0.945 nan 8.190 nan 0.000 0.436 121 G N 3.633 112.653 108.800 0.367 0.000 2.461 121 G HA2 0.609 4.570 3.960 0.001 0.000 0.323 121 G HA3 0.609 4.570 3.960 0.001 0.000 0.323 121 G C -1.375 173.547 174.900 0.036 0.000 1.229 121 G CA -0.654 44.585 45.100 0.231 0.000 0.941 121 G HN 0.597 nan 8.290 nan 0.000 0.477 122 L N 3.415 124.613 121.223 -0.041 0.000 2.257 122 L HA 0.498 4.839 4.340 0.001 0.000 0.290 122 L C 0.024 176.828 176.870 -0.110 0.000 1.044 122 L CA -0.560 54.212 54.840 -0.112 0.000 0.810 122 L CB 1.345 43.341 42.059 -0.106 0.000 1.193 122 L HN 0.240 nan 8.230 nan 0.000 0.425 123 V N 6.619 126.482 119.914 -0.085 0.000 2.446 123 V HA 0.122 4.242 4.120 0.001 0.000 0.276 123 V C 0.976 177.031 176.094 -0.066 0.000 1.030 123 V CA 0.149 62.405 62.300 -0.073 0.000 1.033 123 V CB 0.234 32.039 31.823 -0.029 0.000 0.993 123 V HN 0.893 nan 8.190 nan 0.000 0.477 124 E N 3.126 123.281 120.200 -0.075 0.000 2.413 124 E HA 0.212 4.562 4.350 0.001 0.000 0.203 124 E C 0.049 176.623 176.600 -0.043 0.000 0.957 124 E CA 0.142 56.508 56.400 -0.055 0.000 0.950 124 E CB 1.024 30.689 29.700 -0.059 0.000 0.957 124 E HN 0.764 nan 8.360 nan 0.000 0.497 125 E N 0.685 120.857 120.200 -0.047 0.000 2.343 125 E HA 0.417 4.767 4.350 0.001 0.000 0.278 125 E C -1.502 175.080 176.600 -0.030 0.000 0.910 125 E CA -0.518 55.861 56.400 -0.034 0.000 0.757 125 E CB 3.300 32.978 29.700 -0.036 0.000 1.218 125 E HN -0.191 nan 8.360 nan 0.000 0.435 126 V N 2.001 121.903 119.914 -0.019 0.000 2.588 126 V HA 0.328 4.449 4.120 0.001 0.000 0.304 126 V C -0.594 175.493 176.094 -0.012 0.000 1.042 126 V CA -0.656 61.637 62.300 -0.012 0.000 0.877 126 V CB 1.913 33.734 31.823 -0.002 0.000 0.996 126 V HN 0.628 nan 8.190 nan 0.000 0.425 127 E N 4.005 124.197 120.200 -0.014 0.000 2.176 127 E HA 0.626 4.977 4.350 0.001 0.000 0.267 127 E C -1.571 175.022 176.600 -0.012 0.000 0.893 127 E CA -0.602 55.790 56.400 -0.014 0.000 0.761 127 E CB 1.741 31.429 29.700 -0.019 0.000 1.133 127 E HN 0.555 nan 8.360 nan 0.000 0.409 128 L N 3.344 124.563 121.223 -0.007 0.000 2.305 128 L HA 0.507 4.847 4.340 0.001 0.000 0.284 128 L C 0.711 177.577 176.870 -0.006 0.000 1.013 128 L CA -0.763 54.074 54.840 -0.005 0.000 0.819 128 L CB 1.690 43.750 42.059 0.003 0.000 1.227 128 L HN 0.603 nan 8.230 nan 0.000 0.417 129 G N 2.183 110.977 108.800 -0.011 0.000 2.535 129 G HA2 0.305 4.265 3.960 0.001 0.000 0.282 129 G HA3 0.305 4.265 3.960 0.001 0.000 0.282 129 G C -0.368 174.530 174.900 -0.003 0.000 1.350 129 G CA -0.521 44.572 45.100 -0.010 0.000 1.039 129 G HN 0.617 nan 8.290 nan 0.000 0.509 130 E N -0.553 119.646 120.200 -0.001 0.000 2.383 130 E HA 0.363 4.713 4.350 0.001 0.000 0.264 130 E C 0.903 177.509 176.600 0.011 0.000 1.050 130 E CA -0.108 56.298 56.400 0.010 0.000 0.896 130 E CB 0.810 30.517 29.700 0.012 0.000 0.982 130 E HN 0.513 nan 8.360 nan 0.000 0.424 131 G N 0.930 109.749 108.800 0.032 0.000 2.630 131 G HA2 0.419 4.379 3.960 0.001 0.000 0.236 131 G HA3 0.419 4.379 3.960 0.001 0.000 0.236 131 G C 0.121 175.046 174.900 0.041 0.000 1.248 131 G CA 0.309 45.438 45.100 0.048 0.000 0.844 131 G HN 0.644 nan 8.290 nan 0.000 0.588 132 G N 0.487 109.285 108.800 -0.003 0.000 2.336 132 G HA2 0.478 4.438 3.960 0.001 0.000 0.300 132 G HA3 0.478 4.438 3.960 0.001 0.000 0.300 132 G C -3.212 171.428 174.900 -0.432 0.000 1.375 132 G CA -0.457 44.590 45.100 -0.088 0.000 0.885 132 G HN 0.697 nan 8.290 nan 0.000 0.599 133 P HA 0.410 nan 4.420 nan 0.000 0.274 133 P C -2.653 174.414 177.300 -0.388 0.000 1.231 133 P CA -0.969 61.657 63.100 -0.790 0.000 0.790 133 P CB 1.676 32.999 31.700 -0.628 0.000 0.951 134 P HA 0.296 nan 4.420 nan 0.000 0.286 134 P C -0.943 176.304 177.300 -0.087 0.000 1.292 134 P CA -0.749 62.249 63.100 -0.170 0.000 0.842 134 P CB 0.975 32.584 31.700 -0.153 0.000 1.207 135 L N 1.211 122.419 121.223 -0.026 0.000 2.290 135 L HA 0.356 4.696 4.340 0.001 0.000 0.284 135 L C -0.725 176.207 176.870 0.103 0.000 1.078 135 L CA -0.228 54.645 54.840 0.054 0.000 0.815 135 L CB 0.541 42.642 42.059 0.070 0.000 1.162 135 L HN 0.068 nan 8.230 nan 0.000 0.435 136 V N 5.272 125.276 119.914 0.150 0.000 2.769 136 V HA 0.431 4.551 4.120 0.001 0.000 0.312 136 V C -1.263 174.976 176.094 0.242 0.000 1.061 136 V CA -0.754 61.630 62.300 0.141 0.000 0.931 136 V CB 1.770 33.620 31.823 0.044 0.000 1.010 136 V HN 0.639 nan 8.190 nan 0.000 0.433 137 Y N 3.879 124.213 120.300 0.057 0.000 2.391 137 Y HA 0.768 5.318 4.550 0.000 0.000 0.341 137 Y C -1.194 174.763 175.900 0.095 0.000 0.965 137 Y CA -1.277 56.820 58.100 -0.005 0.000 1.067 137 Y CB 1.822 40.233 38.460 -0.082 0.000 1.199 137 Y HN 0.599 nan 8.280 nan 0.000 0.450 138 F N 5.145 124.821 119.950 -0.457 0.000 2.654 138 F HA 0.288 4.815 4.527 0.001 0.000 0.314 138 F C -0.926 174.655 175.800 -0.364 0.000 1.116 138 F CA -0.883 56.944 58.000 -0.289 0.000 1.017 138 F CB 1.351 40.242 39.000 -0.181 0.000 1.285 138 F HN 0.526 nan 8.300 nan 0.000 0.448 139 Q N 5.739 124.938 119.800 -1.003 0.000 2.452 139 Q HA -0.246 4.095 4.340 0.001 0.000 0.318 139 Q C 0.219 175.914 176.000 -0.509 0.000 1.386 139 Q CA 1.419 56.743 55.803 -0.798 0.000 0.872 139 Q CB -0.951 27.242 28.738 -0.908 0.000 1.151 139 Q HN 0.955 nan 8.270 nan 0.000 0.417 140 R N -3.127 117.072 120.500 -0.501 0.000 3.531 140 R HA -0.194 4.147 4.340 0.001 0.000 0.280 140 R C 0.606 176.598 176.300 -0.512 0.000 1.130 140 R CA 0.941 56.815 56.100 -0.376 0.000 0.757 140 R CB -1.946 28.260 30.300 -0.156 0.000 1.218 140 R HN 0.616 nan 8.270 nan 0.000 0.454 141 G N -0.838 107.353 108.800 -1.015 0.000 2.632 141 G HA2 0.462 4.422 3.960 0.001 0.000 0.292 141 G HA3 0.462 4.422 3.960 0.001 0.000 0.292 141 G C -1.358 173.120 174.900 -0.704 0.000 1.465 141 G CA -0.949 43.768 45.100 -0.638 0.000 0.824 141 G HN 0.078 nan 8.290 nan 0.000 0.509 142 Y N 1.203 121.467 120.300 -0.060 0.000 2.359 142 Y HA 0.583 5.133 4.550 0.000 0.000 0.330 142 Y C 1.181 177.087 175.900 0.011 0.000 1.143 142 Y CA -0.090 58.053 58.100 0.070 0.000 1.318 142 Y CB 0.889 39.433 38.460 0.139 0.000 1.234 142 Y HN 0.208 nan 8.280 nan 0.000 0.522 143 R N 2.281 122.877 120.500 0.160 0.000 2.912 143 R HA 0.631 4.972 4.340 0.001 0.000 0.262 143 R C -0.780 175.567 176.300 0.078 0.000 1.057 143 R CA -1.287 54.868 56.100 0.092 0.000 0.981 143 R CB 1.906 32.243 30.300 0.063 0.000 1.201 143 R HN 0.693 nan 8.270 nan 0.000 0.484 144 R N 0.263 120.790 120.500 0.045 0.000 2.803 144 R HA 0.554 4.894 4.340 0.001 0.000 0.276 144 R C -0.363 175.946 176.300 0.015 0.000 0.978 144 R CA -0.908 55.208 56.100 0.026 0.000 0.939 144 R CB 1.804 32.124 30.300 0.033 0.000 1.179 144 R HN 0.307 nan 8.270 nan 0.000 0.472 145 L N 1.666 122.894 121.223 0.008 0.000 2.357 145 L HA 0.349 4.689 4.340 0.001 0.000 0.273 145 L C -0.021 176.921 176.870 0.120 0.000 1.080 145 L CA -0.996 53.869 54.840 0.042 0.000 0.803 145 L CB 1.548 43.626 42.059 0.031 0.000 1.174 145 L HN 0.271 nan 8.230 nan 0.000 0.443 146 V N 2.394 122.380 119.914 0.120 0.000 2.421 146 V HA 0.064 4.184 4.120 0.001 0.000 0.271 146 V C -0.371 175.870 176.094 0.245 0.000 1.031 146 V CA 0.125 62.502 62.300 0.128 0.000 1.032 146 V CB 0.168 32.031 31.823 0.067 0.000 1.009 146 V HN 0.588 nan 8.190 nan 0.000 0.477 147 W N 8.110 129.405 121.300 -0.010 0.000 3.129 147 W HA 0.550 5.210 4.660 0.000 0.000 0.333 147 W C -2.399 174.117 176.519 -0.005 0.000 1.141 147 W CA -1.445 55.896 57.345 -0.008 0.000 1.224 147 W CB 2.323 31.780 29.460 -0.005 0.000 1.393 147 W HN 0.489 nan 8.180 nan 0.000 0.499 148 P HA 0.557 nan 4.420 nan 0.000 0.279 148 P C -0.899 176.143 177.300 -0.429 0.000 1.276 148 P CA -0.097 62.439 63.100 -0.939 0.000 0.801 148 P CB 2.034 33.194 31.700 -0.900 0.000 1.127 149 S N 0.000 115.435 115.700 -0.441 0.000 2.498 149 S HA 0.000 4.470 4.470 0.001 0.000 0.327 149 S CA 0.000 58.077 58.200 -0.205 0.000 1.107 149 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517