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 1bv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.722 174.900 -0.296 0.000 0.946 1 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 2 V N 0.287 119.851 119.914 -0.582 0.000 2.487 2 V HA 0.708 4.830 4.120 0.005 0.000 0.298 2 V C -1.289 174.354 176.094 -0.752 0.000 1.028 2 V CA -0.521 61.478 62.300 -0.501 0.000 0.860 2 V CB 1.260 32.884 31.823 -0.332 0.000 0.991 2 V HN 0.538 nan 8.190 nan 0.000 0.427 3 F N 3.048 122.978 119.950 -0.033 0.000 2.477 3 F HA 0.524 5.054 4.527 0.004 0.000 0.335 3 F C 0.172 175.921 175.800 -0.085 0.000 1.130 3 F CA -0.671 57.292 58.000 -0.062 0.000 0.948 3 F CB 1.694 40.747 39.000 0.089 0.000 1.154 3 F HN 0.414 nan 8.300 nan 0.000 0.439 4 N N 2.796 121.397 118.700 -0.166 0.000 2.421 4 N HA 0.384 5.127 4.740 0.005 0.000 0.285 4 N C -1.830 173.414 175.510 -0.443 0.000 1.027 4 N CA -0.505 52.454 53.050 -0.151 0.000 0.918 4 N CB 0.647 39.068 38.487 -0.110 0.000 1.152 4 N HN 0.425 nan 8.380 nan 0.000 0.485 5 Y N 0.708 121.098 120.300 0.149 0.000 2.391 5 Y HA 0.393 4.946 4.550 0.005 0.000 0.341 5 Y C 0.004 175.964 175.900 0.100 0.000 0.965 5 Y CA -0.764 57.408 58.100 0.119 0.000 1.067 5 Y CB 1.747 40.291 38.460 0.141 0.000 1.199 5 Y HN 0.383 nan 8.280 nan 0.000 0.450 6 E N 1.182 121.487 120.200 0.175 0.000 2.299 6 E HA 0.830 5.183 4.350 0.005 0.000 0.265 6 E C -1.074 175.599 176.600 0.122 0.000 0.911 6 E CA -0.999 55.477 56.400 0.128 0.000 0.789 6 E CB 2.452 32.199 29.700 0.077 0.000 1.246 6 E HN 0.560 nan 8.360 nan 0.000 0.427 7 T N 0.602 115.220 114.554 0.107 0.000 2.821 7 T HA 0.422 4.775 4.350 0.005 0.000 0.306 7 T C -1.198 173.550 174.700 0.080 0.000 1.313 7 T CA -0.973 61.181 62.100 0.090 0.000 1.012 7 T CB 1.698 70.623 68.868 0.095 0.000 1.298 7 T HN 0.367 nan 8.240 nan 0.000 0.502 8 E N 0.401 120.640 120.200 0.064 0.000 2.308 8 E HA 0.608 4.961 4.350 0.005 0.000 0.275 8 E C -1.260 175.365 176.600 0.041 0.000 0.890 8 E CA -0.706 55.727 56.400 0.056 0.000 0.754 8 E CB 2.467 32.196 29.700 0.048 0.000 1.207 8 E HN 0.547 nan 8.360 nan 0.000 0.426 9 T N 1.012 115.585 114.554 0.033 0.000 2.900 9 T HA 0.443 4.796 4.350 0.005 0.000 0.295 9 T C -0.761 173.937 174.700 -0.004 0.000 1.044 9 T CA -0.363 61.744 62.100 0.011 0.000 0.995 9 T CB 1.647 70.517 68.868 0.003 0.000 1.072 9 T HN 0.295 nan 8.240 nan 0.000 0.473 10 T N 2.718 117.265 114.554 -0.012 0.000 2.928 10 T HA 0.665 5.017 4.350 0.005 0.000 0.284 10 T C -0.610 174.067 174.700 -0.039 0.000 1.008 10 T CA -0.552 61.538 62.100 -0.017 0.000 1.057 10 T CB 1.371 70.235 68.868 -0.007 0.000 1.018 10 T HN 0.588 nan 8.240 nan 0.000 0.493 11 S N 0.419 116.094 115.700 -0.041 0.000 2.540 11 S HA 0.377 4.850 4.470 0.005 0.000 0.275 11 S C 1.073 175.652 174.600 -0.035 0.000 1.123 11 S CA -0.647 57.519 58.200 -0.057 0.000 0.907 11 S CB 1.377 64.519 63.200 -0.097 0.000 1.081 11 S HN 0.625 nan 8.310 nan 0.000 0.476 12 V N 2.839 122.736 119.914 -0.029 0.000 2.871 12 V HA 0.315 4.438 4.120 0.005 0.000 0.256 12 V C 0.721 176.808 176.094 -0.013 0.000 1.082 12 V CA 0.593 62.884 62.300 -0.015 0.000 1.105 12 V CB -0.576 31.242 31.823 -0.009 0.000 0.713 12 V HN 0.733 nan 8.190 nan 0.000 0.473 13 I N 3.255 123.812 120.570 -0.023 0.000 2.588 13 I HA 0.308 4.481 4.170 0.005 0.000 0.283 13 I C -2.089 174.015 176.117 -0.021 0.000 1.119 13 I CA -2.393 58.896 61.300 -0.018 0.000 1.419 13 I CB 0.288 38.270 38.000 -0.029 0.000 1.394 13 I HN 0.207 nan 8.210 nan 0.000 0.562 14 P HA 0.053 nan 4.420 nan 0.000 0.269 14 P C 0.460 177.732 177.300 -0.047 0.000 1.209 14 P CA -0.154 62.942 63.100 -0.006 0.000 0.776 14 P CB 0.768 32.477 31.700 0.016 0.000 0.876 15 A N 3.780 126.563 122.820 -0.062 0.000 1.884 15 A HA -0.270 4.053 4.320 0.005 0.000 0.219 15 A C 2.279 179.558 177.584 -0.509 0.000 1.197 15 A CA 2.886 54.793 52.037 -0.216 0.000 0.637 15 A CB -1.723 17.224 19.000 -0.088 0.000 0.827 15 A HN 0.593 nan 8.150 nan 0.000 0.450 16 A N -0.772 121.850 122.820 -0.329 0.000 1.883 16 A HA -0.194 4.129 4.320 0.005 0.000 0.217 16 A C 2.290 179.829 177.584 -0.077 0.000 1.186 16 A CA 1.963 53.858 52.037 -0.237 0.000 0.624 16 A CB -0.520 18.551 19.000 0.117 0.000 0.822 16 A HN 0.582 nan 8.150 nan 0.000 0.444 17 R N -1.078 119.412 120.500 -0.017 0.000 2.092 17 R HA -0.089 4.254 4.340 0.005 0.000 0.231 17 R C 2.025 178.311 176.300 -0.022 0.000 1.119 17 R CA 1.470 57.592 56.100 0.038 0.000 0.970 17 R CB -0.346 29.990 30.300 0.060 0.000 0.864 17 R HN 0.421 nan 8.270 nan 0.000 0.440 18 L N 0.210 121.396 121.223 -0.063 0.000 2.056 18 L HA -0.100 4.243 4.340 0.005 0.000 0.207 18 L C 1.922 178.764 176.870 -0.046 0.000 1.078 18 L CA 1.606 56.405 54.840 -0.069 0.000 0.749 18 L CB -0.745 41.264 42.059 -0.084 0.000 0.901 18 L HN 0.161 nan 8.230 nan 0.000 0.433 19 F N 0.456 120.263 119.950 -0.239 0.000 2.126 19 F HA -0.257 4.274 4.527 0.005 0.000 0.299 19 F C 2.296 178.023 175.800 -0.122 0.000 1.096 19 F CA 1.929 59.809 58.000 -0.200 0.000 1.255 19 F CB -0.184 38.569 39.000 -0.412 0.000 0.997 19 F HN 0.056 nan 8.300 nan 0.000 0.479 20 K N -0.093 120.285 120.400 -0.036 0.000 2.057 20 K HA -0.091 4.232 4.320 0.005 0.000 0.206 20 K C 2.287 178.680 176.600 -0.344 0.000 1.050 20 K CA 1.318 57.564 56.287 -0.068 0.000 0.935 20 K CB -0.513 32.082 32.500 0.159 0.000 0.715 20 K HN 0.335 nan 8.250 nan 0.000 0.439 21 A N 0.723 123.208 122.820 -0.558 0.000 1.878 21 A HA -0.065 4.257 4.320 0.005 0.000 0.213 21 A C 1.976 179.261 177.584 -0.499 0.000 1.192 21 A CA 0.744 52.212 52.037 -0.948 0.000 0.619 21 A CB -0.538 17.852 19.000 -1.016 0.000 0.837 21 A HN 0.267 nan 8.150 nan 0.000 0.446 22 F N 0.481 120.167 119.950 -0.440 0.000 2.128 22 F HA -0.033 4.497 4.527 0.005 0.000 0.295 22 F C 1.911 177.462 175.800 -0.417 0.000 1.100 22 F CA 1.156 58.973 58.000 -0.305 0.000 1.260 22 F CB 0.014 38.929 39.000 -0.141 0.000 1.009 22 F HN 0.090 nan 8.300 nan 0.000 0.476 23 I N -0.074 120.163 120.570 -0.554 0.000 2.405 23 I HA -0.143 4.030 4.170 0.005 0.000 0.236 23 I C 2.429 178.021 176.117 -0.875 0.000 1.071 23 I CA 1.001 61.754 61.300 -0.912 0.000 1.398 23 I CB -1.511 35.795 38.000 -1.157 0.000 1.162 23 I HN 0.108 nan 8.210 nan 0.000 0.432 24 L N 0.249 121.015 121.223 -0.761 0.000 2.191 24 L HA -0.179 4.164 4.340 0.005 0.000 0.212 24 L C 1.016 177.677 176.870 -0.349 0.000 1.103 24 L CA 1.235 55.803 54.840 -0.453 0.000 0.769 24 L CB -0.347 41.569 42.059 -0.238 0.000 0.908 24 L HN 0.262 nan 8.230 nan 0.000 0.438 25 D N -1.254 118.894 120.400 -0.420 0.000 2.513 25 D HA 0.114 4.757 4.640 0.005 0.000 0.222 25 D C 1.753 177.701 176.300 -0.587 0.000 1.210 25 D CA 0.391 54.170 54.000 -0.369 0.000 0.825 25 D CB 0.675 41.361 40.800 -0.190 0.000 1.037 25 D HN 0.087 nan 8.370 nan 0.000 0.506 26 G N 0.982 109.283 108.800 -0.832 0.000 2.469 26 G HA2 -0.284 3.679 3.960 0.005 0.000 0.219 26 G HA3 -0.284 3.679 3.960 0.005 0.000 0.219 26 G C 1.302 175.298 174.900 -1.507 0.000 1.150 26 G CA 0.860 45.027 45.100 -1.554 0.000 0.763 26 G HN 0.197 nan 8.290 nan 0.000 0.561 27 D N 0.503 120.446 120.400 -0.761 0.000 2.123 27 D HA -0.132 4.511 4.640 0.005 0.000 0.196 27 D C 2.272 178.372 176.300 -0.333 0.000 0.992 27 D CA 1.327 55.078 54.000 -0.415 0.000 0.833 27 D CB -0.352 40.297 40.800 -0.251 0.000 0.954 27 D HN 0.348 nan 8.370 nan 0.000 0.455 28 N N -0.071 118.429 118.700 -0.334 0.000 2.171 28 N HA -0.101 4.642 4.740 0.005 0.000 0.184 28 N C 1.633 176.988 175.510 -0.258 0.000 1.021 28 N CA 0.549 53.460 53.050 -0.231 0.000 0.854 28 N CB -0.167 38.214 38.487 -0.177 0.000 0.994 28 N HN -0.039 nan 8.380 nan 0.000 0.426 29 L N -0.240 120.747 121.223 -0.394 0.000 2.023 29 L HA 0.063 4.406 4.340 0.005 0.000 0.205 29 L C 1.748 178.506 176.870 -0.187 0.000 1.073 29 L CA 1.156 55.775 54.840 -0.369 0.000 0.745 29 L CB -1.092 40.691 42.059 -0.460 0.000 0.900 29 L HN 0.087 nan 8.230 nan 0.000 0.435 30 F N 0.163 120.024 119.950 -0.149 0.000 2.063 30 F HA -0.223 4.306 4.527 0.004 0.000 0.298 30 F C -0.124 175.634 175.800 -0.071 0.000 1.105 30 F CA 1.570 59.511 58.000 -0.099 0.000 1.215 30 F CB -2.755 36.182 39.000 -0.106 0.000 0.972 30 F HN 0.193 nan 8.300 nan 0.000 0.483 31 P HA -0.133 nan 4.420 nan 0.000 0.222 31 P C 1.284 178.598 177.300 0.023 0.000 1.147 31 P CA 1.815 64.943 63.100 0.047 0.000 0.790 31 P CB -0.075 31.627 31.700 0.004 0.000 0.780 32 K N -0.631 119.763 120.400 -0.010 0.000 2.099 32 K HA 0.002 4.325 4.320 0.005 0.000 0.203 32 K C 1.874 178.474 176.600 0.000 0.000 1.047 32 K CA 1.504 57.775 56.287 -0.027 0.000 0.963 32 K CB -0.614 31.831 32.500 -0.092 0.000 0.759 32 K HN 0.083 nan 8.250 nan 0.000 0.451 33 V N -1.951 117.959 119.914 -0.006 0.000 2.951 33 V HA 0.241 4.364 4.120 0.005 0.000 0.255 33 V C 0.901 177.048 176.094 0.088 0.000 1.088 33 V CA 0.792 63.121 62.300 0.048 0.000 1.109 33 V CB 0.055 31.895 31.823 0.028 0.000 0.724 33 V HN 0.133 nan 8.190 nan 0.000 0.471 34 A N 1.152 124.027 122.820 0.091 0.000 3.355 34 A HA 0.625 4.948 4.320 0.005 0.000 0.290 34 A C -1.215 176.410 177.584 0.068 0.000 0.973 34 A CA -0.654 51.429 52.037 0.077 0.000 0.933 34 A CB 0.285 19.325 19.000 0.066 0.000 1.138 34 A HN 0.353 nan 8.150 nan 0.000 0.490 35 P HA -0.217 nan 4.420 nan 0.000 0.222 35 P C 1.107 178.441 177.300 0.057 0.000 1.147 35 P CA 1.109 64.242 63.100 0.054 0.000 0.790 35 P CB 0.218 31.945 31.700 0.045 0.000 0.780 36 Q N -0.408 119.424 119.800 0.053 0.000 2.472 36 Q HA 0.095 4.438 4.340 0.005 0.000 0.208 36 Q C 1.440 177.476 176.000 0.061 0.000 0.958 36 Q CA 1.246 57.078 55.803 0.049 0.000 0.932 36 Q CB -0.516 28.243 28.738 0.035 0.000 1.007 36 Q HN 0.216 nan 8.270 nan 0.000 0.508 37 A N 0.380 123.245 122.820 0.076 0.000 1.988 37 A HA 0.363 4.686 4.320 0.005 0.000 0.198 37 A C 0.680 178.380 177.584 0.192 0.000 1.507 37 A CA 0.052 52.151 52.037 0.105 0.000 0.901 37 A CB 0.804 19.834 19.000 0.050 0.000 1.007 37 A HN 0.211 nan 8.150 nan 0.000 0.502 38 I N 1.403 122.046 120.570 0.122 0.000 2.418 38 I HA 0.255 4.427 4.170 0.005 0.000 0.287 38 I C 1.016 177.168 176.117 0.058 0.000 1.008 38 I CA 0.110 61.464 61.300 0.090 0.000 1.104 38 I CB 1.396 39.440 38.000 0.073 0.000 1.264 38 I HN 0.336 nan 8.210 nan 0.000 0.438 39 S N 3.773 119.490 115.700 0.029 0.000 2.441 39 S HA 0.133 4.606 4.470 0.005 0.000 0.224 39 S C 0.658 175.255 174.600 -0.005 0.000 1.043 39 S CA 0.313 58.527 58.200 0.023 0.000 0.948 39 S CB 0.184 63.404 63.200 0.034 0.000 0.810 39 S HN 0.752 nan 8.310 nan 0.000 0.504 40 S N -0.512 115.165 115.700 -0.038 0.000 2.552 40 S HA 0.663 5.136 4.470 0.005 0.000 0.272 40 S C -1.534 173.023 174.600 -0.071 0.000 1.150 40 S CA -0.819 57.354 58.200 -0.045 0.000 0.849 40 S CB 1.653 64.829 63.200 -0.040 0.000 1.113 40 S HN 0.290 nan 8.310 nan 0.000 0.458 41 V N 1.745 121.623 119.914 -0.060 0.000 2.483 41 V HA 0.626 4.749 4.120 0.005 0.000 0.297 41 V C -0.422 175.636 176.094 -0.059 0.000 1.027 41 V CA -0.396 61.865 62.300 -0.065 0.000 0.855 41 V CB 1.421 33.206 31.823 -0.062 0.000 0.995 41 V HN 0.986 nan 8.190 nan 0.000 0.424 42 E N 3.536 123.704 120.200 -0.054 0.000 2.187 42 E HA 0.406 4.759 4.350 0.005 0.000 0.268 42 E C -0.742 175.835 176.600 -0.039 0.000 0.896 42 E CA -0.733 55.639 56.400 -0.047 0.000 0.766 42 E CB 1.553 31.224 29.700 -0.048 0.000 1.142 42 E HN 0.728 nan 8.360 nan 0.000 0.408 43 N N 3.979 122.657 118.700 -0.036 0.000 2.444 43 N HA 0.188 4.931 4.740 0.005 0.000 0.271 43 N C 0.406 175.902 175.510 -0.023 0.000 1.069 43 N CA 0.073 53.107 53.050 -0.028 0.000 0.965 43 N CB 0.719 39.190 38.487 -0.028 0.000 1.092 43 N HN 0.532 nan 8.380 nan 0.000 0.476 44 I N 0.972 121.532 120.570 -0.015 0.000 3.172 44 I HA 0.168 4.341 4.170 0.005 0.000 0.278 44 I C 0.440 176.551 176.117 -0.009 0.000 1.174 44 I CA 0.381 61.673 61.300 -0.014 0.000 1.445 44 I CB 0.194 38.189 38.000 -0.010 0.000 1.175 44 I HN 0.592 nan 8.210 nan 0.000 0.447 45 E N 0.297 120.495 120.200 -0.005 0.000 2.378 45 E HA 0.458 4.811 4.350 0.005 0.000 0.283 45 E C -0.816 175.786 176.600 0.002 0.000 0.979 45 E CA 0.024 56.423 56.400 -0.002 0.000 0.795 45 E CB 2.100 31.800 29.700 0.000 0.000 1.221 45 E HN 0.191 nan 8.360 nan 0.000 0.428 46 G N 2.634 111.436 108.800 0.003 0.000 2.655 46 G HA2 -0.193 3.770 3.960 0.005 0.000 0.680 46 G HA3 -0.193 3.770 3.960 0.005 0.000 0.680 46 G C -0.086 174.819 174.900 0.007 0.000 1.302 46 G CA -0.090 45.015 45.100 0.008 0.000 0.872 46 G HN 0.560 nan 8.290 nan 0.000 0.540 47 N N 0.573 119.281 118.700 0.014 0.000 2.322 47 N HA 0.282 5.025 4.740 0.005 0.000 0.181 47 N C 1.782 177.301 175.510 0.015 0.000 1.088 47 N CA 1.828 54.886 53.050 0.013 0.000 0.885 47 N CB 0.958 39.457 38.487 0.020 0.000 1.013 47 N HN 1.986 nan 8.380 nan 0.000 0.472 48 G N -0.763 108.051 108.800 0.024 0.000 2.738 48 G HA2 -0.107 3.856 3.960 0.005 0.000 0.195 48 G HA3 -0.107 3.856 3.960 0.005 0.000 0.195 48 G C 0.441 175.379 174.900 0.064 0.000 1.001 48 G CA -0.113 45.004 45.100 0.028 0.000 0.759 48 G HN 0.552 nan 8.290 nan 0.000 0.494 49 G N 0.218 109.059 108.800 0.069 0.000 2.532 49 G HA2 0.636 4.599 3.960 0.005 0.000 0.291 49 G HA3 0.636 4.599 3.960 0.005 0.000 0.291 49 G C -2.518 172.421 174.900 0.065 0.000 1.349 49 G CA -1.227 43.926 45.100 0.088 0.000 1.038 49 G HN 0.105 nan 8.290 nan 0.000 0.518 50 P HA 0.148 nan 4.420 nan 0.000 0.263 50 P C 0.875 178.189 177.300 0.023 0.000 1.175 50 P CA 1.942 65.060 63.100 0.030 0.000 0.761 50 P CB 0.777 32.493 31.700 0.027 0.000 0.794 51 G N 1.360 110.168 108.800 0.013 0.000 2.213 51 G HA2 -0.216 3.747 3.960 0.005 0.000 0.236 51 G HA3 -0.216 3.747 3.960 0.005 0.000 0.236 51 G C 0.343 175.251 174.900 0.013 0.000 0.991 51 G CA 0.018 45.123 45.100 0.010 0.000 0.629 51 G HN 0.601 nan 8.290 nan 0.000 0.517 52 T N 2.678 117.245 114.554 0.021 0.000 2.901 52 T HA 0.527 4.880 4.350 0.005 0.000 0.301 52 T C 0.398 175.111 174.700 0.022 0.000 1.012 52 T CA 0.314 62.426 62.100 0.021 0.000 1.135 52 T CB 1.141 70.026 68.868 0.028 0.000 0.936 52 T HN 0.258 nan 8.240 nan 0.000 0.539 53 I N 3.678 124.258 120.570 0.016 0.000 2.433 53 I HA 0.454 4.627 4.170 0.005 0.000 0.292 53 I C 0.177 176.303 176.117 0.015 0.000 1.001 53 I CA -0.800 60.512 61.300 0.020 0.000 1.119 53 I CB 1.605 39.615 38.000 0.017 0.000 1.289 53 I HN 0.544 nan 8.210 nan 0.000 0.438 54 K N 4.647 125.060 120.400 0.020 0.000 2.371 54 K HA 0.482 4.804 4.320 0.005 0.000 0.251 54 K C -0.715 175.896 176.600 0.018 0.000 0.934 54 K CA -0.986 55.304 56.287 0.006 0.000 0.798 54 K CB 3.125 35.620 32.500 -0.009 0.000 1.204 54 K HN 0.392 nan 8.250 nan 0.000 0.427 55 K N 3.111 123.513 120.400 0.004 0.000 2.263 55 K HA 0.304 4.627 4.320 0.005 0.000 0.272 55 K C -1.086 175.496 176.600 -0.031 0.000 1.033 55 K CA -0.599 55.702 56.287 0.024 0.000 0.884 55 K CB 0.487 32.984 32.500 -0.004 0.000 1.107 55 K HN 0.417 nan 8.250 nan 0.000 0.460 56 I N 3.040 123.569 120.570 -0.068 0.000 2.321 56 I HA 0.169 4.342 4.170 0.005 0.000 0.291 56 I C -0.240 175.620 176.117 -0.429 0.000 0.998 56 I CA 0.040 61.198 61.300 -0.235 0.000 1.227 56 I CB 1.816 39.644 38.000 -0.287 0.000 1.368 56 I HN 0.453 nan 8.210 nan 0.000 0.466 57 S N 5.637 121.117 115.700 -0.366 0.000 2.565 57 S HA 0.681 5.154 4.470 0.005 0.000 0.290 57 S C -0.642 173.705 174.600 -0.421 0.000 1.150 57 S CA -0.452 57.561 58.200 -0.312 0.000 1.058 57 S CB 0.744 63.897 63.200 -0.079 0.000 1.032 57 S HN 0.223 nan 8.310 nan 0.000 0.510 58 F N 3.054 123.068 119.950 0.106 0.000 2.450 58 F HA 0.468 4.997 4.527 0.003 0.000 0.332 58 F C -1.951 173.885 175.800 0.060 0.000 1.093 58 F CA -2.529 55.518 58.000 0.078 0.000 1.003 58 F CB 0.686 39.741 39.000 0.091 0.000 1.151 58 F HN 0.296 nan 8.300 nan 0.000 0.474 59 P HA -0.023 nan 4.420 nan 0.000 0.269 59 P C -0.320 177.048 177.300 0.112 0.000 1.217 59 P CA -0.262 62.913 63.100 0.125 0.000 0.783 59 P CB 0.534 32.290 31.700 0.094 0.000 0.898 60 E N 0.595 120.840 120.200 0.076 0.000 2.485 60 E HA -0.028 4.325 4.350 0.005 0.000 0.266 60 E C 0.766 177.388 176.600 0.038 0.000 1.090 60 E CA 0.493 56.927 56.400 0.056 0.000 0.987 60 E CB -1.005 28.719 29.700 0.040 0.000 0.974 60 E HN 0.803 nan 8.360 nan 0.000 0.455 61 G N 1.447 110.260 108.800 0.021 0.000 2.324 61 G HA2 -0.138 3.825 3.960 0.005 0.000 0.292 61 G HA3 -0.138 3.825 3.960 0.005 0.000 0.292 61 G C -0.348 174.541 174.900 -0.019 0.000 1.079 61 G CA 0.318 45.416 45.100 -0.004 0.000 1.026 61 G HN 0.627 nan 8.290 nan 0.000 0.506 62 L N -2.557 118.658 121.223 -0.013 0.000 2.329 62 L HA 0.842 5.185 4.340 0.005 0.000 0.279 62 L C -1.377 175.405 176.870 -0.147 0.000 1.014 62 L CA -2.732 52.083 54.840 -0.042 0.000 0.814 62 L CB 1.510 43.616 42.059 0.079 0.000 1.257 62 L HN -0.119 nan 8.230 nan 0.000 0.424 63 P HA 0.062 nan 4.420 nan 0.000 0.220 63 P C -0.607 176.255 177.300 -0.730 0.000 1.152 63 P CA 1.179 63.922 63.100 -0.596 0.000 0.812 63 P CB 0.153 31.358 31.700 -0.824 0.000 0.792 64 F N -1.591 118.266 119.950 -0.155 0.000 2.576 64 F HA 0.403 4.932 4.527 0.004 0.000 0.313 64 F C 1.427 177.331 175.800 0.173 0.000 1.078 64 F CA -1.433 56.531 58.000 -0.060 0.000 0.921 64 F CB 1.406 40.303 39.000 -0.172 0.000 1.232 64 F HN -0.411 nan 8.300 nan 0.000 0.459 65 K N 1.483 122.138 120.400 0.425 0.000 2.044 65 K HA -0.014 4.309 4.320 0.005 0.000 0.204 65 K C -0.675 176.245 176.600 0.534 0.000 1.049 65 K CA 1.472 58.008 56.287 0.415 0.000 0.945 65 K CB 0.243 32.962 32.500 0.366 0.000 0.724 65 K HN 0.696 nan 8.250 nan 0.000 0.440 66 Y N -3.193 117.311 120.300 0.341 0.000 2.725 66 Y HA 0.602 5.154 4.550 0.003 0.000 0.333 66 Y C -1.629 174.394 175.900 0.205 0.000 1.242 66 Y CA -1.434 56.759 58.100 0.155 0.000 1.059 66 Y CB 1.235 39.712 38.460 0.027 0.000 1.306 66 Y HN -0.275 nan 8.280 nan 0.000 0.454 67 V N 1.489 121.378 119.914 -0.041 0.000 3.012 67 V HA 0.523 4.646 4.120 0.005 0.000 0.307 67 V C -1.556 174.584 176.094 0.077 0.000 1.166 67 V CA -1.145 61.095 62.300 -0.100 0.000 0.974 67 V CB 2.506 34.382 31.823 0.089 0.000 1.040 67 V HN 0.812 nan 8.190 nan 0.000 0.428 68 K N 3.465 123.904 120.400 0.067 0.000 2.323 68 K HA 0.615 4.938 4.320 0.005 0.000 0.259 68 K C -1.589 175.056 176.600 0.074 0.000 0.947 68 K CA -0.732 55.618 56.287 0.106 0.000 0.819 68 K CB 1.521 34.105 32.500 0.140 0.000 1.109 68 K HN 0.608 nan 8.250 nan 0.000 0.429 69 D N 1.660 122.112 120.400 0.086 0.000 2.269 69 D HA 0.314 4.957 4.640 0.005 0.000 0.244 69 D C -0.651 175.704 176.300 0.092 0.000 0.992 69 D CA -0.512 53.564 54.000 0.126 0.000 0.894 69 D CB 1.700 42.616 40.800 0.192 0.000 1.248 69 D HN 0.241 nan 8.370 nan 0.000 0.468 70 R N 1.153 121.709 120.500 0.094 0.000 2.534 70 R HA 0.466 4.809 4.340 0.005 0.000 0.301 70 R C -1.398 174.933 176.300 0.052 0.000 0.961 70 R CA -0.684 55.445 56.100 0.049 0.000 0.871 70 R CB 1.362 31.669 30.300 0.013 0.000 1.170 70 R HN 0.191 nan 8.270 nan 0.000 0.446 71 V N 5.400 125.332 119.914 0.029 0.000 2.427 71 V HA 0.061 4.184 4.120 0.005 0.000 0.268 71 V C 0.429 176.497 176.094 -0.043 0.000 1.046 71 V CA 0.064 62.352 62.300 -0.020 0.000 0.970 71 V CB 1.288 33.131 31.823 0.034 0.000 1.001 71 V HN 0.827 nan 8.190 nan 0.000 0.476 72 D N 3.077 123.420 120.400 -0.094 0.000 2.262 72 D HA 0.099 4.741 4.640 0.005 0.000 0.212 72 D C 0.722 176.989 176.300 -0.056 0.000 0.964 72 D CA 0.686 54.645 54.000 -0.069 0.000 0.875 72 D CB 1.013 41.764 40.800 -0.082 0.000 0.996 72 D HN 0.695 nan 8.370 nan 0.000 0.497 73 E N 0.086 120.234 120.200 -0.086 0.000 2.363 73 E HA 0.340 4.693 4.350 0.005 0.000 0.281 73 E C -1.925 174.682 176.600 0.011 0.000 0.953 73 E CA -0.405 55.979 56.400 -0.027 0.000 0.778 73 E CB 2.529 32.221 29.700 -0.014 0.000 1.220 73 E HN -0.307 nan 8.360 nan 0.000 0.431 74 V N 3.662 123.613 119.914 0.062 0.000 2.398 74 V HA 0.237 4.360 4.120 0.005 0.000 0.282 74 V C -0.854 175.209 176.094 -0.052 0.000 1.014 74 V CA -0.773 61.589 62.300 0.104 0.000 0.838 74 V CB 1.420 33.286 31.823 0.071 0.000 1.018 74 V HN 0.599 nan 8.190 nan 0.000 0.432 75 D N 2.922 123.341 120.400 0.032 0.000 2.485 75 D HA 0.266 4.909 4.640 0.005 0.000 0.221 75 D C 1.264 177.495 176.300 -0.115 0.000 1.112 75 D CA -0.237 53.744 54.000 -0.031 0.000 0.911 75 D CB 0.576 41.380 40.800 0.006 0.000 1.019 75 D HN 0.589 nan 8.370 nan 0.000 0.516 76 H N 1.493 120.600 119.070 0.061 0.000 2.387 76 H HA -0.082 4.477 4.556 0.005 0.000 0.299 76 H C 1.326 176.464 175.328 -0.317 0.000 1.090 76 H CA 1.295 57.314 56.048 -0.048 0.000 1.332 76 H CB -0.026 29.808 29.762 0.120 0.000 1.386 76 H HN 0.349 nan 8.280 nan 0.000 0.516 77 T N 1.513 116.002 114.554 -0.107 0.000 2.746 77 T HA -0.104 4.249 4.350 0.005 0.000 0.267 77 T C 1.561 175.971 174.700 -0.484 0.000 1.039 77 T CA 1.201 63.151 62.100 -0.251 0.000 1.142 77 T CB -0.062 68.736 68.868 -0.116 0.000 0.866 77 T HN 0.500 nan 8.240 nan 0.000 0.444 78 N N 0.188 118.659 118.700 -0.381 0.000 2.214 78 N HA 0.140 4.883 4.740 0.005 0.000 0.214 78 N C -0.588 174.749 175.510 -0.290 0.000 1.132 78 N CA -0.063 52.779 53.050 -0.347 0.000 0.856 78 N CB 0.415 38.817 38.487 -0.142 0.000 1.020 78 N HN 0.168 nan 8.380 nan 0.000 0.509 79 F N 1.127 120.825 119.950 -0.420 0.000 3.027 79 F HA -0.237 4.293 4.527 0.005 0.000 0.276 79 F C 0.542 176.302 175.800 -0.065 0.000 0.967 79 F CA 0.552 58.161 58.000 -0.653 0.000 0.929 79 F CB -2.190 36.591 39.000 -0.365 0.000 0.873 79 F HN 0.033 nan 8.300 nan 0.000 0.787 80 K N 0.302 120.821 120.400 0.199 0.000 2.259 80 K HA 0.629 4.952 4.320 0.005 0.000 0.252 80 K C -1.466 175.396 176.600 0.436 0.000 0.936 80 K CA -0.895 55.566 56.287 0.290 0.000 0.810 80 K CB 1.797 34.384 32.500 0.145 0.000 1.143 80 K HN 0.074 nan 8.250 nan 0.000 0.427 81 Y N 3.249 123.706 120.300 0.263 0.000 2.354 81 Y HA 0.392 4.945 4.550 0.005 0.000 0.330 81 Y C -1.505 174.519 175.900 0.207 0.000 1.011 81 Y CA -0.861 57.372 58.100 0.221 0.000 1.099 81 Y CB 1.450 40.031 38.460 0.201 0.000 1.179 81 Y HN 0.606 nan 8.280 nan 0.000 0.442 82 N N 6.247 124.786 118.700 -0.269 0.000 2.372 82 N HA 0.353 5.096 4.740 0.005 0.000 0.285 82 N C -1.795 173.508 175.510 -0.345 0.000 1.008 82 N CA -0.386 52.529 53.050 -0.226 0.000 0.880 82 N CB 2.374 40.794 38.487 -0.112 0.000 1.239 82 N HN 0.665 nan 8.380 nan 0.000 0.484 83 Y N -1.305 118.768 120.300 -0.378 0.000 2.597 83 Y HA 0.641 5.194 4.550 0.004 0.000 0.340 83 Y C -1.235 174.584 175.900 -0.134 0.000 1.097 83 Y CA -0.967 56.962 58.100 -0.284 0.000 1.037 83 Y CB 1.029 39.311 38.460 -0.295 0.000 1.305 83 Y HN 0.179 nan 8.280 nan 0.000 0.463 84 S N 1.278 116.901 115.700 -0.128 0.000 2.526 84 S HA 0.624 5.096 4.470 0.005 0.000 0.293 84 S C -1.265 173.311 174.600 -0.039 0.000 1.092 84 S CA -0.881 57.215 58.200 -0.173 0.000 0.980 84 S CB 1.857 64.986 63.200 -0.117 0.000 1.048 84 S HN 0.601 nan 8.310 nan 0.000 0.483 85 V N 4.255 124.121 119.914 -0.079 0.000 2.368 85 V HA 0.263 4.386 4.120 0.005 0.000 0.266 85 V C 0.886 176.952 176.094 -0.047 0.000 1.045 85 V CA -0.158 62.132 62.300 -0.018 0.000 0.899 85 V CB 0.223 32.018 31.823 -0.047 0.000 1.006 85 V HN 0.921 nan 8.190 nan 0.000 0.470 86 I N 1.053 121.609 120.570 -0.024 0.000 4.181 86 I HA 0.564 4.737 4.170 0.005 0.000 0.331 86 I C 0.517 176.618 176.117 -0.026 0.000 1.312 86 I CA 0.258 61.539 61.300 -0.031 0.000 1.146 86 I CB 0.584 38.571 38.000 -0.021 0.000 1.074 86 I HN 0.608 nan 8.210 nan 0.000 0.402 87 E N 1.033 121.215 120.200 -0.031 0.000 2.390 87 E HA 0.494 4.847 4.350 0.005 0.000 0.280 87 E C -0.319 176.184 176.600 -0.161 0.000 0.992 87 E CA -0.146 56.234 56.400 -0.033 0.000 0.790 87 E CB 2.076 31.816 29.700 0.066 0.000 1.248 87 E HN 0.366 nan 8.360 nan 0.000 0.447 88 G N 1.039 109.683 108.800 -0.259 0.000 2.855 88 G HA2 0.164 4.127 3.960 0.005 0.000 0.352 88 G HA3 0.164 4.127 3.960 0.005 0.000 0.352 88 G C 0.678 175.254 174.900 -0.540 0.000 1.415 88 G CA 0.095 44.812 45.100 -0.637 0.000 0.871 88 G HN 1.645 nan 8.290 nan 0.000 0.543 89 G N -0.535 107.884 108.800 -0.635 0.000 2.591 89 G HA2 -0.091 3.872 3.960 0.005 0.000 0.298 89 G HA3 -0.091 3.872 3.960 0.005 0.000 0.298 89 G C -0.283 173.935 174.900 -1.137 0.000 1.195 89 G CA 1.496 45.921 45.100 -1.124 0.000 0.989 89 G HN 1.600 nan 8.290 nan 0.000 0.551 90 P HA 0.237 nan 4.420 nan 0.000 0.249 90 P C 0.636 177.818 177.300 -0.195 0.000 1.229 90 P CA 0.243 63.090 63.100 -0.421 0.000 0.788 90 P CB 0.108 31.672 31.700 -0.228 0.000 1.072 91 I N 1.191 121.628 120.570 -0.223 0.000 2.436 91 I HA 0.430 4.603 4.170 0.005 0.000 0.289 91 I C 1.272 177.338 176.117 -0.085 0.000 1.083 91 I CA 0.610 61.840 61.300 -0.117 0.000 1.372 91 I CB -0.452 37.480 38.000 -0.115 0.000 1.408 91 I HN 0.105 nan 8.210 nan 0.000 0.516 92 G N 4.275 113.049 108.800 -0.043 0.000 2.353 92 G HA2 0.268 4.231 3.960 0.005 0.000 0.308 92 G HA3 0.268 4.231 3.960 0.005 0.000 0.308 92 G C -0.331 174.554 174.900 -0.026 0.000 1.418 92 G CA 0.148 45.230 45.100 -0.030 0.000 0.966 92 G HN 0.573 nan 8.290 nan 0.000 0.638 93 D N -1.977 118.407 120.400 -0.028 0.000 4.508 93 D HA -0.316 4.327 4.640 0.005 0.000 0.178 93 D C 1.941 178.194 176.300 -0.079 0.000 0.644 93 D CA 4.910 58.881 54.000 -0.049 0.000 1.244 93 D CB -1.237 39.534 40.800 -0.047 0.000 0.727 93 D HN 1.700 nan 8.370 nan 0.000 0.495 94 T N -1.595 112.899 114.554 -0.100 0.000 3.044 94 T HA 0.360 4.712 4.350 0.005 0.000 0.260 94 T C 0.761 175.458 174.700 -0.006 0.000 1.019 94 T CA -0.289 61.732 62.100 -0.131 0.000 0.921 94 T CB 0.198 68.876 68.868 -0.317 0.000 1.053 94 T HN 0.338 nan 8.240 nan 0.000 0.533 95 L N 1.926 123.162 121.223 0.023 0.000 2.319 95 L HA 0.460 4.803 4.340 0.005 0.000 0.281 95 L C 1.095 178.001 176.870 0.060 0.000 1.005 95 L CA -0.433 54.458 54.840 0.085 0.000 0.828 95 L CB 1.875 43.994 42.059 0.100 0.000 1.227 95 L HN 0.132 nan 8.230 nan 0.000 0.415 96 E N 4.645 124.896 120.200 0.085 0.000 2.060 96 E HA -0.046 4.307 4.350 0.005 0.000 0.189 96 E C -0.181 176.429 176.600 0.016 0.000 0.974 96 E CA 0.831 57.255 56.400 0.040 0.000 0.808 96 E CB 0.604 30.326 29.700 0.037 0.000 0.768 96 E HN 0.718 nan 8.360 nan 0.000 0.453 97 K N -1.086 119.350 120.400 0.060 0.000 2.658 97 K HA 0.405 4.728 4.320 0.005 0.000 0.293 97 K C -1.440 175.210 176.600 0.084 0.000 1.026 97 K CA -0.704 55.591 56.287 0.013 0.000 0.871 97 K CB 0.796 33.246 32.500 -0.083 0.000 1.524 97 K HN -0.079 nan 8.250 nan 0.000 0.400 98 I N 1.634 122.170 120.570 -0.057 0.000 2.447 98 I HA 0.261 4.434 4.170 0.005 0.000 0.287 98 I C -0.936 175.064 176.117 -0.194 0.000 1.023 98 I CA -0.867 60.309 61.300 -0.207 0.000 1.083 98 I CB 2.249 40.005 38.000 -0.408 0.000 1.245 98 I HN 0.549 nan 8.210 nan 0.000 0.434 99 S N 5.116 120.741 115.700 -0.124 0.000 2.442 99 S HA 0.482 4.955 4.470 0.005 0.000 0.297 99 S C -0.525 173.923 174.600 -0.254 0.000 1.131 99 S CA -0.701 57.406 58.200 -0.154 0.000 1.092 99 S CB 0.748 63.965 63.200 0.027 0.000 0.998 99 S HN 0.578 nan 8.310 nan 0.000 0.478 100 N N 1.747 120.187 118.700 -0.433 0.000 2.319 100 N HA 0.496 5.239 4.740 0.005 0.000 0.305 100 N C -1.048 174.332 175.510 -0.216 0.000 1.103 100 N CA -0.823 51.996 53.050 -0.385 0.000 0.815 100 N CB 1.801 39.876 38.487 -0.686 0.000 1.288 100 N HN 0.605 nan 8.380 nan 0.000 0.493 101 E N 2.179 122.359 120.200 -0.033 0.000 2.246 101 E HA 0.422 4.775 4.350 0.005 0.000 0.266 101 E C -1.499 175.198 176.600 0.162 0.000 0.880 101 E CA -0.491 55.947 56.400 0.064 0.000 0.762 101 E CB 1.176 30.902 29.700 0.044 0.000 1.180 101 E HN 0.471 nan 8.360 nan 0.000 0.416 102 I N 4.074 124.802 120.570 0.263 0.000 2.436 102 I HA 0.393 4.566 4.170 0.005 0.000 0.289 102 I C -0.487 175.811 176.117 0.303 0.000 1.010 102 I CA -0.829 60.654 61.300 0.305 0.000 1.098 102 I CB 1.922 40.169 38.000 0.412 0.000 1.266 102 I HN 0.354 nan 8.210 nan 0.000 0.434 103 K N 7.121 127.667 120.400 0.245 0.000 2.463 103 K HA 0.596 4.919 4.320 0.005 0.000 0.255 103 K C -1.290 175.444 176.600 0.223 0.000 0.942 103 K CA -0.504 55.923 56.287 0.234 0.000 0.814 103 K CB 1.702 34.300 32.500 0.163 0.000 1.122 103 K HN 0.539 nan 8.250 nan 0.000 0.425 104 I N 4.822 125.554 120.570 0.269 0.000 2.315 104 I HA 0.239 4.412 4.170 0.005 0.000 0.291 104 I C -0.545 175.700 176.117 0.214 0.000 1.006 104 I CA -1.000 60.426 61.300 0.209 0.000 1.265 104 I CB 1.526 39.629 38.000 0.173 0.000 1.387 104 I HN 0.237 nan 8.210 nan 0.000 0.475 105 V N 5.717 125.718 119.914 0.145 0.000 2.555 105 V HA 0.556 4.679 4.120 0.005 0.000 0.302 105 V C 0.435 176.591 176.094 0.103 0.000 1.038 105 V CA -0.793 61.587 62.300 0.134 0.000 0.887 105 V CB 1.675 33.555 31.823 0.095 0.000 0.991 105 V HN 0.833 nan 8.190 nan 0.000 0.434 106 A N 3.373 126.263 122.820 0.116 0.000 2.388 106 A HA 0.676 4.999 4.320 0.005 0.000 0.257 106 A C 0.554 178.173 177.584 0.059 0.000 1.095 106 A CA -0.013 52.075 52.037 0.085 0.000 0.791 106 A CB 0.268 19.330 19.000 0.105 0.000 1.029 106 A HN 1.020 nan 8.150 nan 0.000 0.489 107 T N 0.231 114.810 114.554 0.043 0.000 2.945 107 T HA 0.565 4.918 4.350 0.005 0.000 0.286 107 T C -2.068 172.650 174.700 0.029 0.000 1.025 107 T CA -1.725 60.395 62.100 0.033 0.000 1.039 107 T CB 1.277 70.160 68.868 0.025 0.000 1.068 107 T HN 0.284 nan 8.240 nan 0.000 0.497 108 P HA -0.153 nan 4.420 nan 0.000 0.217 108 P C 1.147 178.459 177.300 0.020 0.000 1.148 108 P CA 1.229 64.342 63.100 0.022 0.000 0.834 108 P CB -0.015 31.696 31.700 0.018 0.000 0.783 109 D N -2.052 118.358 120.400 0.017 0.000 2.349 109 D HA 0.026 4.669 4.640 0.005 0.000 0.224 109 D C 1.380 177.690 176.300 0.016 0.000 1.029 109 D CA 0.899 54.907 54.000 0.015 0.000 0.879 109 D CB -0.689 40.118 40.800 0.012 0.000 0.906 109 D HN 0.276 nan 8.370 nan 0.000 0.528 110 G N -0.625 108.187 108.800 0.020 0.000 2.176 110 G HA2 -0.172 3.791 3.960 0.005 0.000 0.232 110 G HA3 -0.172 3.791 3.960 0.005 0.000 0.232 110 G C 0.648 175.558 174.900 0.018 0.000 0.986 110 G CA 0.152 45.265 45.100 0.022 0.000 0.643 110 G HN 0.781 nan 8.290 nan 0.000 0.522 111 G N -0.658 108.151 108.800 0.014 0.000 2.630 111 G HA2 0.730 4.693 3.960 0.005 0.000 0.223 111 G HA3 0.730 4.693 3.960 0.005 0.000 0.223 111 G C -0.019 174.886 174.900 0.008 0.000 1.434 111 G CA 0.629 45.733 45.100 0.006 0.000 1.057 111 G HN 1.102 nan 8.290 nan 0.000 0.570 112 S N -1.487 114.213 115.700 0.000 0.000 2.596 112 S HA 0.592 5.065 4.470 0.005 0.000 0.270 112 S C -1.071 173.532 174.600 0.004 0.000 1.155 112 S CA -0.425 57.778 58.200 0.005 0.000 0.827 112 S CB 1.611 64.802 63.200 -0.015 0.000 1.130 112 S HN 0.917 nan 8.310 nan 0.000 0.467 113 I N -0.723 119.860 120.570 0.022 0.000 2.656 113 I HA 0.676 4.848 4.170 0.005 0.000 0.292 113 I C -1.950 174.195 176.117 0.046 0.000 1.144 113 I CA -1.121 60.194 61.300 0.025 0.000 1.038 113 I CB 1.403 39.423 38.000 0.034 0.000 1.244 113 I HN 0.313 nan 8.210 nan 0.000 0.420 114 L N 5.474 126.724 121.223 0.044 0.000 2.280 114 L HA 0.464 4.807 4.340 0.005 0.000 0.287 114 L C -0.038 176.891 176.870 0.098 0.000 1.023 114 L CA -0.210 54.681 54.840 0.085 0.000 0.819 114 L CB 1.273 43.379 42.059 0.077 0.000 1.212 114 L HN 0.517 nan 8.230 nan 0.000 0.420 115 K N 4.710 125.179 120.400 0.115 0.000 2.263 115 K HA 0.501 4.824 4.320 0.005 0.000 0.282 115 K C -0.814 175.863 176.600 0.129 0.000 1.089 115 K CA -0.344 56.007 56.287 0.106 0.000 0.907 115 K CB 0.639 33.195 32.500 0.094 0.000 1.148 115 K HN 0.353 nan 8.250 nan 0.000 0.470 116 I N 1.194 121.841 120.570 0.127 0.000 2.392 116 I HA 0.179 4.352 4.170 0.005 0.000 0.295 116 I C 0.187 176.376 176.117 0.120 0.000 0.985 116 I CA -0.228 61.159 61.300 0.144 0.000 1.221 116 I CB 1.937 40.033 38.000 0.160 0.000 1.366 116 I HN 0.332 nan 8.210 nan 0.000 0.467 117 S N 4.732 120.496 115.700 0.107 0.000 2.647 117 S HA 0.548 5.021 4.470 0.005 0.000 0.300 117 S C -1.120 173.517 174.600 0.063 0.000 1.129 117 S CA -0.717 57.534 58.200 0.086 0.000 1.029 117 S CB 0.422 63.657 63.200 0.058 0.000 1.007 117 S HN 0.539 nan 8.310 nan 0.000 0.484 118 N N 3.618 122.386 118.700 0.114 0.000 2.446 118 N HA 0.310 5.053 4.740 0.005 0.000 0.265 118 N C -1.060 174.528 175.510 0.130 0.000 0.975 118 N CA -0.439 52.653 53.050 0.071 0.000 0.928 118 N CB 1.628 40.221 38.487 0.176 0.000 1.160 118 N HN 0.585 nan 8.380 nan 0.000 0.495 119 K N 2.994 123.368 120.400 -0.043 0.000 2.367 119 K HA 0.304 4.627 4.320 0.005 0.000 0.263 119 K C -1.162 175.349 176.600 -0.148 0.000 1.000 119 K CA -0.474 55.795 56.287 -0.030 0.000 0.891 119 K CB 0.516 32.960 32.500 -0.092 0.000 1.117 119 K HN 0.327 nan 8.250 nan 0.000 0.443 120 Y N 2.024 122.310 120.300 -0.023 0.000 2.323 120 Y HA 0.223 4.776 4.550 0.004 0.000 0.331 120 Y C -0.277 175.529 175.900 -0.155 0.000 1.092 120 Y CA -0.451 57.665 58.100 0.026 0.000 1.150 120 Y CB 1.219 39.806 38.460 0.212 0.000 1.200 120 Y HN 0.536 nan 8.280 nan 0.000 0.472 121 H N 0.365 119.567 119.070 0.220 0.000 2.691 121 H HA 0.337 4.896 4.556 0.005 0.000 0.281 121 H C 0.028 175.456 175.328 0.168 0.000 1.121 121 H CA -0.800 55.329 56.048 0.136 0.000 1.254 121 H CB 0.395 30.187 29.762 0.049 0.000 1.390 121 H HN 0.643 nan 8.280 nan 0.000 0.491 122 T N -0.701 114.027 114.554 0.291 0.000 2.912 122 T HA 0.290 4.643 4.350 0.005 0.000 0.280 122 T C 0.286 175.114 174.700 0.214 0.000 0.989 122 T CA -1.298 60.966 62.100 0.272 0.000 0.995 122 T CB 1.557 70.652 68.868 0.378 0.000 1.077 122 T HN 0.425 nan 8.240 nan 0.000 0.531 123 K N 0.736 121.248 120.400 0.186 0.000 2.349 123 K HA 0.421 4.744 4.320 0.005 0.000 0.289 123 K C 1.411 178.184 176.600 0.288 0.000 1.064 123 K CA 0.537 56.931 56.287 0.179 0.000 0.947 123 K CB -0.545 32.002 32.500 0.079 0.000 1.007 123 K HN 0.964 nan 8.250 nan 0.000 0.478 124 G N 4.479 113.390 108.800 0.185 0.000 2.690 124 G HA2 -0.366 3.596 3.960 0.005 0.000 0.334 124 G HA3 -0.366 3.596 3.960 0.005 0.000 0.334 124 G C 0.281 175.271 174.900 0.149 0.000 1.250 124 G CA 0.702 45.889 45.100 0.144 0.000 0.994 124 G HN 0.813 nan 8.290 nan 0.000 0.549 125 D N 1.383 121.839 120.400 0.093 0.000 2.358 125 D HA 0.224 4.867 4.640 0.005 0.000 0.224 125 D C 0.557 176.881 176.300 0.039 0.000 1.123 125 D CA 0.110 54.151 54.000 0.070 0.000 0.833 125 D CB -0.097 40.698 40.800 -0.008 0.000 0.946 125 D HN 0.534 nan 8.370 nan 0.000 0.505 126 H N 0.931 120.080 119.070 0.132 0.000 2.707 126 H HA 0.211 4.770 4.556 0.006 0.000 0.359 126 H C 0.562 175.927 175.328 0.062 0.000 1.113 126 H CA 0.451 56.546 56.048 0.079 0.000 1.422 126 H CB 1.128 30.930 29.762 0.066 0.000 1.443 126 H HN -0.070 nan 8.280 nan 0.000 0.591 127 E N 0.840 121.043 120.200 0.006 0.000 2.249 127 E HA 0.393 4.746 4.350 0.005 0.000 0.263 127 E C -0.665 175.794 176.600 -0.236 0.000 0.950 127 E CA -1.242 54.967 56.400 -0.318 0.000 0.827 127 E CB 2.295 31.768 29.700 -0.377 0.000 1.220 127 E HN 0.396 nan 8.360 nan 0.000 0.411 128 V N -1.146 118.533 119.914 -0.392 0.000 2.716 128 V HA 0.451 4.574 4.120 0.005 0.000 0.304 128 V C -0.515 175.384 176.094 -0.324 0.000 1.053 128 V CA -0.765 61.328 62.300 -0.344 0.000 0.984 128 V CB 1.112 32.576 31.823 -0.599 0.000 1.021 128 V HN 0.505 nan 8.190 nan 0.000 0.467 129 K N 3.158 123.414 120.400 -0.239 0.000 2.205 129 K HA 0.606 4.929 4.320 0.005 0.000 0.279 129 K C 1.290 177.748 176.600 -0.236 0.000 1.027 129 K CA 0.146 56.318 56.287 -0.192 0.000 0.932 129 K CB 1.571 34.002 32.500 -0.116 0.000 1.032 129 K HN 0.908 nan 8.250 nan 0.000 0.466 130 A N 2.962 125.657 122.820 -0.208 0.000 2.032 130 A HA -0.219 4.104 4.320 0.005 0.000 0.221 130 A C 1.659 179.147 177.584 -0.161 0.000 1.165 130 A CA 1.528 53.443 52.037 -0.204 0.000 0.645 130 A CB -0.277 18.642 19.000 -0.134 0.000 0.807 130 A HN 0.760 nan 8.150 nan 0.000 0.453 131 E N -0.726 119.400 120.200 -0.123 0.000 2.106 131 E HA -0.195 4.158 4.350 0.005 0.000 0.192 131 E C 2.149 178.701 176.600 -0.080 0.000 0.984 131 E CA 1.477 57.823 56.400 -0.090 0.000 0.806 131 E CB -0.275 29.380 29.700 -0.075 0.000 0.750 131 E HN 0.780 nan 8.360 nan 0.000 0.458 132 Q N 0.920 120.664 119.800 -0.093 0.000 2.050 132 Q HA -0.093 4.249 4.340 0.005 0.000 0.202 132 Q C 2.174 178.147 176.000 -0.045 0.000 0.980 132 Q CA 1.491 57.270 55.803 -0.041 0.000 0.840 132 Q CB -0.478 28.225 28.738 -0.058 0.000 0.898 132 Q HN 0.087 nan 8.270 nan 0.000 0.424 133 V N 1.091 120.895 119.914 -0.183 0.000 2.295 133 V HA -0.272 3.851 4.120 0.005 0.000 0.246 133 V C 2.435 178.491 176.094 -0.064 0.000 1.049 133 V CA 2.247 64.437 62.300 -0.183 0.000 1.024 133 V CB -0.745 30.794 31.823 -0.475 0.000 0.648 133 V HN 0.479 nan 8.190 nan 0.000 0.447 134 K N 0.442 120.796 120.400 -0.078 0.000 2.063 134 K HA -0.192 4.131 4.320 0.005 0.000 0.208 134 K C 2.125 178.716 176.600 -0.015 0.000 1.048 134 K CA 1.685 57.949 56.287 -0.039 0.000 0.928 134 K CB -0.389 32.081 32.500 -0.050 0.000 0.713 134 K HN 0.420 nan 8.250 nan 0.000 0.442 135 A N 0.260 123.070 122.820 -0.016 0.000 1.972 135 A HA -0.107 4.215 4.320 0.005 0.000 0.219 135 A C 2.140 179.738 177.584 0.022 0.000 1.169 135 A CA 1.925 53.956 52.037 -0.009 0.000 0.635 135 A CB -0.505 18.483 19.000 -0.019 0.000 0.810 135 A HN 0.364 nan 8.150 nan 0.000 0.446 136 S N -0.351 115.382 115.700 0.054 0.000 2.387 136 S HA -0.100 4.373 4.470 0.005 0.000 0.226 136 S C 1.934 176.580 174.600 0.078 0.000 1.026 136 S CA 1.399 59.650 58.200 0.085 0.000 0.972 136 S CB -0.164 63.110 63.200 0.123 0.000 0.814 136 S HN 0.640 nan 8.310 nan 0.000 0.477 137 K N 0.907 121.346 120.400 0.064 0.000 2.057 137 K HA -0.084 4.239 4.320 0.005 0.000 0.206 137 K C 2.161 178.787 176.600 0.043 0.000 1.050 137 K CA 1.179 57.503 56.287 0.062 0.000 0.935 137 K CB -0.138 32.392 32.500 0.050 0.000 0.715 137 K HN 0.205 nan 8.250 nan 0.000 0.439 138 E N 1.023 121.237 120.200 0.024 0.000 2.051 138 E HA -0.197 4.156 4.350 0.005 0.000 0.192 138 E C 1.936 178.542 176.600 0.010 0.000 0.991 138 E CA 1.238 57.644 56.400 0.009 0.000 0.799 138 E CB -0.036 29.660 29.700 -0.007 0.000 0.748 138 E HN 0.080 nan 8.360 nan 0.000 0.449 139 M N -0.350 119.258 119.600 0.014 0.000 2.080 139 M HA -0.045 4.438 4.480 0.005 0.000 0.260 139 M C 2.021 178.327 176.300 0.009 0.000 1.068 139 M CA 2.226 57.531 55.300 0.008 0.000 1.109 139 M CB -0.860 31.756 32.600 0.026 0.000 1.342 139 M HN 0.168 nan 8.290 nan 0.000 0.405 140 G N -0.884 107.946 108.800 0.050 0.000 2.446 140 G HA2 -0.229 3.734 3.960 0.005 0.000 0.217 140 G HA3 -0.229 3.734 3.960 0.005 0.000 0.217 140 G C 1.492 176.439 174.900 0.079 0.000 1.168 140 G CA 1.021 46.180 45.100 0.099 0.000 0.771 140 G HN 0.590 nan 8.290 nan 0.000 0.551 141 E N -0.087 120.136 120.200 0.040 0.000 2.051 141 E HA -0.153 4.200 4.350 0.005 0.000 0.192 141 E C 2.971 179.572 176.600 0.001 0.000 0.991 141 E CA 1.683 58.088 56.400 0.009 0.000 0.799 141 E CB -0.220 29.485 29.700 0.007 0.000 0.748 141 E HN 0.595 nan 8.360 nan 0.000 0.449 142 T N -0.242 114.314 114.554 0.004 0.000 2.788 142 T HA -0.143 4.210 4.350 0.005 0.000 0.268 142 T C 2.000 176.706 174.700 0.010 0.000 1.044 142 T CA 0.879 62.981 62.100 0.004 0.000 1.139 142 T CB -0.408 68.459 68.868 -0.001 0.000 0.867 142 T HN 0.059 nan 8.240 nan 0.000 0.454 143 L N -0.128 121.091 121.223 -0.007 0.000 2.056 143 L HA 0.086 4.429 4.340 0.005 0.000 0.207 143 L C 2.669 179.657 176.870 0.197 0.000 1.078 143 L CA 0.892 55.731 54.840 -0.001 0.000 0.749 143 L CB -0.655 41.225 42.059 -0.298 0.000 0.901 143 L HN 0.241 nan 8.230 nan 0.000 0.433 144 L N 0.166 121.439 121.223 0.083 0.000 2.017 144 L HA -0.185 4.158 4.340 0.005 0.000 0.208 144 L C 2.682 179.490 176.870 -0.104 0.000 1.073 144 L CA 1.720 56.410 54.840 -0.250 0.000 0.745 144 L CB -0.430 41.373 42.059 -0.427 0.000 0.894 144 L HN 0.046 nan 8.230 nan 0.000 0.432 145 R N -0.499 119.979 120.500 -0.037 0.000 2.096 145 R HA -0.057 4.285 4.340 0.005 0.000 0.235 145 R C 2.304 178.631 176.300 0.045 0.000 1.127 145 R CA 1.276 57.373 56.100 -0.005 0.000 0.968 145 R CB -0.678 29.623 30.300 0.001 0.000 0.861 145 R HN 0.542 nan 8.270 nan 0.000 0.440 146 A N 0.368 123.233 122.820 0.076 0.000 1.877 146 A HA -0.106 4.217 4.320 0.005 0.000 0.216 146 A C 2.293 179.977 177.584 0.167 0.000 1.186 146 A CA 1.389 53.497 52.037 0.118 0.000 0.620 146 A CB -0.540 18.533 19.000 0.121 0.000 0.822 146 A HN 0.127 nan 8.150 nan 0.000 0.443 147 V N -0.101 119.924 119.914 0.184 0.000 2.515 147 V HA -0.232 3.891 4.120 0.005 0.000 0.250 147 V C 2.458 178.654 176.094 0.170 0.000 1.058 147 V CA 2.205 64.623 62.300 0.198 0.000 1.064 147 V CB -0.614 31.371 31.823 0.270 0.000 0.675 147 V HN 0.734 nan 8.190 nan 0.000 0.461 148 E N 0.104 120.356 120.200 0.085 0.000 2.051 148 E HA -0.189 4.164 4.350 0.005 0.000 0.192 148 E C 2.364 179.020 176.600 0.092 0.000 0.991 148 E CA 1.574 58.005 56.400 0.051 0.000 0.799 148 E CB -0.063 29.633 29.700 -0.008 0.000 0.748 148 E HN 0.590 nan 8.360 nan 0.000 0.449 149 S N -0.203 115.563 115.700 0.111 0.000 2.368 149 S HA -0.181 4.292 4.470 0.005 0.000 0.225 149 S C 1.598 176.298 174.600 0.167 0.000 1.030 149 S CA 1.128 59.394 58.200 0.110 0.000 0.999 149 S CB -0.475 62.789 63.200 0.107 0.000 0.844 149 S HN 0.413 nan 8.310 nan 0.000 0.459 150 Y N 2.405 122.782 120.300 0.129 0.000 2.097 150 Y HA -0.146 4.407 4.550 0.005 0.000 0.282 150 Y C 1.923 177.996 175.900 0.288 0.000 1.152 150 Y CA 1.425 59.662 58.100 0.230 0.000 1.136 150 Y CB -0.505 38.047 38.460 0.153 0.000 0.975 150 Y HN 0.133 nan 8.280 nan 0.000 0.498 151 L N -0.494 120.874 121.223 0.241 0.000 2.083 151 L HA -0.254 4.088 4.340 0.005 0.000 0.209 151 L C 2.402 179.300 176.870 0.047 0.000 1.083 151 L CA 1.189 56.117 54.840 0.146 0.000 0.752 151 L CB -0.603 41.552 42.059 0.160 0.000 0.899 151 L HN 0.316 nan 8.230 nan 0.000 0.433 152 L N -0.571 120.670 121.223 0.031 0.000 2.141 152 L HA -0.117 4.226 4.340 0.005 0.000 0.209 152 L C 2.602 179.426 176.870 -0.077 0.000 1.094 152 L CA 0.922 55.755 54.840 -0.011 0.000 0.763 152 L CB -0.542 41.516 42.059 -0.002 0.000 0.908 152 L HN 0.223 nan 8.230 nan 0.000 0.437 153 A N -1.546 121.189 122.820 -0.141 0.000 2.178 153 A HA -0.010 4.313 4.320 0.005 0.000 0.211 153 A C 0.176 177.395 177.584 -0.609 0.000 1.157 153 A CA 0.356 52.191 52.037 -0.337 0.000 0.780 153 A CB -0.397 18.380 19.000 -0.371 0.000 0.828 153 A HN 0.461 nan 8.150 nan 0.000 0.476 154 H N -0.668 118.263 119.070 -0.233 0.000 2.423 154 H HA 0.232 4.791 4.556 0.005 0.000 0.237 154 H C 1.218 176.468 175.328 -0.129 0.000 1.391 154 H CA 0.208 56.112 56.048 -0.239 0.000 1.453 154 H CB 0.861 30.335 29.762 -0.479 0.000 1.484 154 H HN 0.349 nan 8.280 nan 0.000 0.505 155 S N 0.346 116.031 115.700 -0.026 0.000 2.465 155 S HA -0.230 4.243 4.470 0.005 0.000 0.241 155 S C 1.594 176.207 174.600 0.021 0.000 1.000 155 S CA 1.476 59.677 58.200 0.002 0.000 0.964 155 S CB 0.089 63.280 63.200 -0.015 0.000 0.763 155 S HN 0.736 nan 8.310 nan 0.000 0.512 156 D N 1.828 122.239 120.400 0.018 0.000 2.333 156 D HA 0.164 4.807 4.640 0.005 0.000 0.208 156 D C 0.830 177.132 176.300 0.003 0.000 0.984 156 D CA 0.491 54.497 54.000 0.010 0.000 0.873 156 D CB -0.360 40.440 40.800 -0.001 0.000 0.935 156 D HN 0.524 nan 8.370 nan 0.000 0.521 157 A N 0.412 123.250 122.820 0.029 0.000 2.477 157 A HA 0.168 4.491 4.320 0.005 0.000 0.246 157 A C -0.412 177.235 177.584 0.105 0.000 1.078 157 A CA -0.296 51.748 52.037 0.011 0.000 0.770 157 A CB -0.637 18.462 19.000 0.165 0.000 1.011 157 A HN 0.277 nan 8.150 nan 0.000 0.494 158 Y N -0.138 120.197 120.300 0.058 0.000 3.396 158 Y HA -0.272 4.281 4.550 0.005 0.000 0.214 158 Y C 0.477 176.404 175.900 0.044 0.000 1.203 158 Y CA 1.666 59.796 58.100 0.050 0.000 1.401 158 Y CB -1.870 36.624 38.460 0.057 0.000 1.409 158 Y HN 0.951 nan 8.280 nan 0.000 0.594 159 N N 0.000 118.741 118.700 0.068 0.000 1.763 159 N HA 0.000 4.743 4.740 0.005 0.000 0.220 159 N CA 0.000 53.087 53.050 0.062 0.000 0.885 159 N CB 0.000 38.526 38.487 0.065 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667