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 2jfb_1_O DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.245 176.600 -0.592 0.000 0.988 12 K CA 0.000 55.947 56.287 -0.567 0.000 0.838 12 K CB 0.000 31.980 32.500 -0.866 0.000 1.064 13 Y N -0.927 119.261 120.300 -0.187 0.000 2.656 13 Y HA -0.183 4.367 4.550 -0.000 0.000 0.032 13 Y C -1.042 174.727 175.900 -0.218 0.000 1.862 13 Y CA 0.447 58.426 58.100 -0.203 0.000 1.309 13 Y CB -0.536 37.768 38.460 -0.260 0.000 1.965 13 Y HN 0.904 nan 8.280 nan 0.000 0.275 14 D N 2.512 122.937 120.400 0.040 0.000 2.602 14 D HA 0.477 5.117 4.640 -0.000 0.000 0.245 14 D C 0.276 176.618 176.300 0.070 0.000 1.325 14 D CA 0.109 54.123 54.000 0.024 0.000 0.952 14 D CB 1.404 42.197 40.800 -0.011 0.000 1.317 14 D HN 0.682 nan 8.370 nan 0.000 0.577 15 G N 1.738 110.600 108.800 0.104 0.000 3.609 15 G HA2 0.069 4.029 3.960 -0.000 0.000 0.280 15 G HA3 0.069 4.029 3.960 -0.000 0.000 0.280 15 G C 1.201 176.145 174.900 0.073 0.000 1.155 15 G CA 0.332 45.493 45.100 0.102 0.000 0.876 15 G HN 0.436 nan 8.290 nan 0.000 0.535 16 S N 0.481 116.214 115.700 0.056 0.000 2.382 16 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 16 S C 1.852 176.472 174.600 0.032 0.000 1.027 16 S CA 0.916 59.141 58.200 0.042 0.000 0.991 16 S CB -0.080 63.138 63.200 0.030 0.000 0.823 16 S HN 0.332 nan 8.310 nan 0.000 0.469 17 K N 0.455 120.872 120.400 0.029 0.000 2.444 17 K HA 0.333 4.653 4.320 -0.000 0.000 0.193 17 K C -0.117 176.496 176.600 0.021 0.000 1.024 17 K CA -0.056 56.244 56.287 0.021 0.000 1.077 17 K CB -0.052 32.458 32.500 0.017 0.000 0.833 17 K HN 0.409 nan 8.250 nan 0.000 0.517 18 L N 1.044 122.285 121.223 0.030 0.000 2.357 18 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 18 L C 0.096 176.977 176.870 0.019 0.000 1.080 18 L CA -0.741 54.115 54.840 0.026 0.000 0.803 18 L CB 1.137 43.219 42.059 0.040 0.000 1.174 18 L HN -0.040 nan 8.230 nan 0.000 0.443 19 R N 3.353 123.855 120.500 0.003 0.000 2.343 19 R HA 0.546 4.886 4.340 -0.000 0.000 0.320 19 R C -1.218 175.073 176.300 -0.016 0.000 0.956 19 R CA -0.607 55.489 56.100 -0.006 0.000 0.836 19 R CB 0.924 31.209 30.300 -0.025 0.000 1.151 19 R HN 0.456 nan 8.270 nan 0.000 0.450 20 I N 3.441 124.013 120.570 0.003 0.000 2.404 20 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 20 I C 0.599 176.729 176.117 0.023 0.000 0.992 20 I CA -0.670 60.636 61.300 0.009 0.000 1.149 20 I CB 1.512 39.535 38.000 0.038 0.000 1.315 20 I HN 0.749 nan 8.210 nan 0.000 0.446 21 G N 6.599 115.400 108.800 0.002 0.000 2.343 21 G HA2 0.707 4.667 3.960 -0.000 0.000 0.319 21 G HA3 0.707 4.667 3.960 -0.000 0.000 0.319 21 G C -0.653 174.382 174.900 0.226 0.000 1.126 21 G CA -0.385 44.776 45.100 0.102 0.000 0.889 21 G HN 0.489 nan 8.290 nan 0.000 0.457 22 I N 1.981 122.736 120.570 0.307 0.000 2.362 22 I HA 0.308 4.477 4.170 -0.000 0.000 0.289 22 I C -0.787 175.449 176.117 0.197 0.000 0.994 22 I CA -0.693 60.743 61.300 0.228 0.000 1.158 22 I CB 2.011 40.125 38.000 0.190 0.000 1.315 22 I HN 0.224 nan 8.210 nan 0.000 0.451 23 L N 8.253 129.555 121.223 0.131 0.000 2.316 23 L HA 0.493 4.832 4.340 -0.000 0.000 0.280 23 L C -0.715 176.160 176.870 0.008 0.000 1.006 23 L CA -0.064 54.756 54.840 -0.034 0.000 0.836 23 L CB 0.641 42.694 42.059 -0.009 0.000 1.221 23 L HN 0.652 nan 8.230 nan 0.000 0.418 24 H N 3.612 122.658 119.070 -0.040 0.000 2.622 24 H HA 0.908 5.464 4.556 -0.000 0.000 0.363 24 H C -0.390 174.939 175.328 0.002 0.000 1.151 24 H CA -0.506 55.536 56.048 -0.011 0.000 1.184 24 H CB 1.165 30.939 29.762 0.020 0.000 1.643 24 H HN 0.718 nan 8.280 nan 0.000 0.531 25 A N 2.125 125.042 122.820 0.162 0.000 2.327 25 A HA 0.301 4.620 4.320 -0.000 0.000 0.255 25 A C 0.809 178.561 177.584 0.281 0.000 1.099 25 A CA -0.592 51.540 52.037 0.158 0.000 0.801 25 A CB 0.301 19.383 19.000 0.137 0.000 1.062 25 A HN 0.942 nan 8.150 nan 0.000 0.496 26 R N -1.030 119.635 120.500 0.274 0.000 2.404 26 R HA 0.048 4.388 4.340 -0.000 0.000 0.237 26 R C -0.882 175.580 176.300 0.270 0.000 0.907 26 R CA -0.312 55.944 56.100 0.259 0.000 1.063 26 R CB 0.256 30.663 30.300 0.178 0.000 1.134 26 R HN 0.739 nan 8.270 nan 0.000 0.529 27 W N 2.707 124.052 121.300 0.074 0.000 2.181 27 W HA 0.087 4.747 4.660 -0.000 0.000 0.335 27 W C 0.569 177.125 176.519 0.061 0.000 1.310 27 W CA 0.263 57.647 57.345 0.065 0.000 1.226 27 W CB 0.200 29.707 29.460 0.078 0.000 1.155 27 W HN 0.135 nan 8.180 nan 0.000 0.565 28 N N 1.797 120.609 118.700 0.185 0.000 2.708 28 N HA -0.248 4.492 4.740 -0.000 0.000 0.255 28 N C 1.128 176.687 175.510 0.081 0.000 1.046 28 N CA 0.734 53.855 53.050 0.117 0.000 0.715 28 N CB -0.809 37.772 38.487 0.156 0.000 0.895 28 N HN 0.410 nan 8.380 nan 0.000 0.545 29 R N 1.425 121.954 120.500 0.049 0.000 2.120 29 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 29 R C 2.042 178.345 176.300 0.005 0.000 1.123 29 R CA 1.828 57.949 56.100 0.035 0.000 0.975 29 R CB -0.111 30.204 30.300 0.024 0.000 0.866 29 R HN 0.348 nan 8.270 nan 0.000 0.446 30 K N 0.012 120.412 120.400 0.000 0.000 2.063 30 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 30 K C 1.724 178.316 176.600 -0.013 0.000 1.048 30 K CA 1.815 58.096 56.287 -0.010 0.000 0.928 30 K CB -0.190 32.304 32.500 -0.011 0.000 0.713 30 K HN 0.238 nan 8.250 nan 0.000 0.442 31 I N 0.106 120.677 120.570 0.001 0.000 2.333 31 I HA -0.195 3.975 4.170 -0.000 0.000 0.246 31 I C 1.941 178.056 176.117 -0.003 0.000 1.106 31 I CA 0.410 61.709 61.300 -0.001 0.000 1.411 31 I CB -0.216 37.794 38.000 0.017 0.000 1.082 31 I HN 0.097 nan 8.210 nan 0.000 0.420 32 I N 1.186 121.761 120.570 0.008 0.000 2.118 32 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 32 I C 2.170 178.219 176.117 -0.113 0.000 1.070 32 I CA 1.937 63.223 61.300 -0.025 0.000 1.327 32 I CB -1.145 36.853 38.000 -0.005 0.000 1.034 32 I HN 0.297 nan 8.210 nan 0.000 0.405 33 D N 0.799 121.130 120.400 -0.115 0.000 2.149 33 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 33 D C 2.216 178.465 176.300 -0.084 0.000 0.990 33 D CA 1.522 55.447 54.000 -0.125 0.000 0.839 33 D CB -0.056 40.699 40.800 -0.076 0.000 0.948 33 D HN 0.363 nan 8.370 nan 0.000 0.460 34 A N 0.388 123.171 122.820 -0.061 0.000 1.898 34 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 34 A C 2.374 179.920 177.584 -0.064 0.000 1.181 34 A CA 0.777 52.781 52.037 -0.056 0.000 0.620 34 A CB -0.658 18.311 19.000 -0.052 0.000 0.819 34 A HN 0.202 nan 8.150 nan 0.000 0.442 35 L N -0.631 120.560 121.223 -0.054 0.000 2.093 35 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 35 L C 2.473 179.344 176.870 0.003 0.000 1.085 35 L CA 0.798 55.613 54.840 -0.041 0.000 0.755 35 L CB -0.487 41.615 42.059 0.072 0.000 0.904 35 L HN 0.227 nan 8.230 nan 0.000 0.435 36 V N 0.073 119.975 119.914 -0.021 0.000 2.358 36 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 36 V C 2.766 178.853 176.094 -0.013 0.000 1.047 36 V CA 1.776 64.066 62.300 -0.017 0.000 1.035 36 V CB -0.852 30.890 31.823 -0.134 0.000 0.658 36 V HN 0.467 nan 8.190 nan 0.000 0.452 37 A N 0.558 123.356 122.820 -0.037 0.000 1.902 37 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 37 A C 2.415 179.977 177.584 -0.037 0.000 1.181 37 A CA 2.013 54.031 52.037 -0.031 0.000 0.623 37 A CB -1.232 17.747 19.000 -0.035 0.000 0.818 37 A HN 0.529 nan 8.150 nan 0.000 0.443 38 G N -0.545 108.222 108.800 -0.054 0.000 2.421 38 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 38 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 38 G C 1.768 176.621 174.900 -0.078 0.000 1.171 38 G CA 1.529 46.581 45.100 -0.080 0.000 0.775 38 G HN 0.794 nan 8.290 nan 0.000 0.543 39 A N 0.205 123.003 122.820 -0.036 0.000 1.858 39 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 39 A C 2.627 180.204 177.584 -0.011 0.000 1.190 39 A CA 1.982 54.024 52.037 0.007 0.000 0.617 39 A CB -0.843 18.224 19.000 0.112 0.000 0.827 39 A HN 0.274 nan 8.150 nan 0.000 0.443 40 V N 0.358 120.275 119.914 0.004 0.000 2.282 40 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 40 V C 2.567 178.648 176.094 -0.021 0.000 1.057 40 V CA 2.562 64.865 62.300 0.005 0.000 1.032 40 V CB -0.726 31.107 31.823 0.015 0.000 0.645 40 V HN 0.696 nan 8.190 nan 0.000 0.447 41 K N -0.135 120.242 120.400 -0.039 0.000 2.009 41 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 41 K C 2.381 178.924 176.600 -0.094 0.000 1.049 41 K CA 2.029 58.285 56.287 -0.051 0.000 0.929 41 K CB -0.149 32.318 32.500 -0.054 0.000 0.714 41 K HN 0.188 nan 8.250 nan 0.000 0.440 42 R N 0.252 120.654 120.500 -0.163 0.000 2.092 42 R HA -0.048 4.291 4.340 -0.000 0.000 0.231 42 R C 2.117 178.202 176.300 -0.359 0.000 1.119 42 R CA 0.846 56.738 56.100 -0.346 0.000 0.970 42 R CB -0.430 29.619 30.300 -0.417 0.000 0.864 42 R HN 0.150 nan 8.270 nan 0.000 0.440 43 L N 0.846 121.971 121.223 -0.164 0.000 1.989 43 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 43 L C 2.147 179.031 176.870 0.022 0.000 1.071 43 L CA 1.888 56.701 54.840 -0.046 0.000 0.749 43 L CB -1.042 41.018 42.059 0.002 0.000 0.890 43 L HN 0.307 nan 8.230 nan 0.000 0.431 44 Q N -0.919 118.888 119.800 0.011 0.000 2.124 44 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 44 Q C 2.038 178.083 176.000 0.075 0.000 0.977 44 Q CA 1.516 57.344 55.803 0.041 0.000 0.850 44 Q CB -0.091 28.661 28.738 0.025 0.000 0.901 44 Q HN 0.582 nan 8.270 nan 0.000 0.429 45 E N -0.483 119.755 120.200 0.063 0.000 2.268 45 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 45 E C 0.785 177.611 176.600 0.377 0.000 0.995 45 E CA 0.475 56.964 56.400 0.149 0.000 0.836 45 E CB 0.184 29.936 29.700 0.087 0.000 0.763 45 E HN 0.239 nan 8.360 nan 0.000 0.491 46 F N -0.709 119.258 119.950 0.030 0.000 2.693 46 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 46 F C 1.564 177.387 175.800 0.039 0.000 1.097 46 F CA 0.419 58.444 58.000 0.042 0.000 1.330 46 F CB 0.778 39.806 39.000 0.047 0.000 1.067 46 F HN 0.059 nan 8.300 nan 0.000 0.565 47 G N -0.342 108.579 108.800 0.201 0.000 2.218 47 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 47 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 47 G C 0.058 175.013 174.900 0.092 0.000 0.994 47 G CA -0.055 45.114 45.100 0.115 0.000 0.637 47 G HN 0.042 nan 8.290 nan 0.000 0.505 48 V N 2.477 122.454 119.914 0.104 0.000 2.485 48 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 48 V C 1.032 177.160 176.094 0.057 0.000 1.022 48 V CA 0.302 62.647 62.300 0.074 0.000 1.067 48 V CB 0.837 32.704 31.823 0.072 0.000 0.967 48 V HN 0.394 nan 8.190 nan 0.000 0.479 49 K N 3.664 124.092 120.400 0.046 0.000 2.138 49 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 49 K C 1.189 177.811 176.600 0.036 0.000 1.015 49 K CA -0.435 55.875 56.287 0.038 0.000 0.917 49 K CB 0.955 33.474 32.500 0.032 0.000 1.021 49 K HN 0.639 nan 8.250 nan 0.000 0.485 50 E N 1.678 121.898 120.200 0.033 0.000 2.085 50 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 50 E C 1.331 177.952 176.600 0.035 0.000 0.994 50 E CA 1.585 58.005 56.400 0.033 0.000 0.801 50 E CB 0.015 29.732 29.700 0.028 0.000 0.743 50 E HN 0.522 nan 8.360 nan 0.000 0.453 51 E N 0.810 121.029 120.200 0.031 0.000 2.204 51 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 51 E C 1.254 177.874 176.600 0.033 0.000 0.990 51 E CA 0.735 57.153 56.400 0.031 0.000 0.821 51 E CB 0.007 29.722 29.700 0.025 0.000 0.750 51 E HN 0.160 nan 8.360 nan 0.000 0.477 52 N N 0.271 118.991 118.700 0.033 0.000 2.230 52 N HA 0.137 4.877 4.740 -0.000 0.000 0.202 52 N C -0.409 175.124 175.510 0.039 0.000 1.119 52 N CA 0.252 53.321 53.050 0.030 0.000 0.851 52 N CB 0.699 39.202 38.487 0.025 0.000 0.990 52 N HN 0.137 nan 8.380 nan 0.000 0.497 53 I N 2.299 122.900 120.570 0.051 0.000 2.337 53 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 53 I C -0.453 175.721 176.117 0.095 0.000 1.041 53 I CA -0.433 60.908 61.300 0.069 0.000 1.199 53 I CB 0.878 38.916 38.000 0.063 0.000 1.370 53 I HN -0.248 nan 8.210 nan 0.000 0.470 54 I N 7.474 128.123 120.570 0.132 0.000 2.304 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 54 I C 0.079 176.370 176.117 0.291 0.000 1.018 54 I CA -0.366 61.062 61.300 0.213 0.000 1.260 54 I CB 0.840 38.997 38.000 0.262 0.000 1.390 54 I HN 0.411 nan 8.210 nan 0.000 0.475 55 I N 5.617 126.289 120.570 0.169 0.000 2.362 55 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 55 I C 0.018 176.088 176.117 -0.078 0.000 0.994 55 I CA -0.408 60.949 61.300 0.095 0.000 1.158 55 I CB 1.743 39.815 38.000 0.120 0.000 1.315 55 I HN 0.490 nan 8.210 nan 0.000 0.451 56 E N 4.046 124.060 120.200 -0.310 0.000 2.392 56 E HA 0.641 4.991 4.350 -0.000 0.000 0.269 56 E C -0.937 175.344 176.600 -0.532 0.000 0.924 56 E CA -0.573 55.524 56.400 -0.505 0.000 0.784 56 E CB 2.013 31.130 29.700 -0.971 0.000 1.292 56 E HN 0.617 nan 8.360 nan 0.000 0.447 57 T N -0.925 113.350 114.554 -0.466 0.000 2.924 57 T HA 0.799 5.149 4.350 -0.000 0.000 0.291 57 T C -0.346 174.194 174.700 -0.266 0.000 1.045 57 T CA -0.403 61.412 62.100 -0.475 0.000 1.015 57 T CB 1.003 69.617 68.868 -0.423 0.000 1.103 57 T HN 0.596 nan 8.240 nan 0.000 0.496 58 V N -1.034 118.774 119.914 -0.176 0.000 3.102 58 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 58 V C -2.394 173.710 176.094 0.016 0.000 1.135 58 V CA -2.595 59.666 62.300 -0.064 0.000 1.022 58 V CB 1.346 33.144 31.823 -0.041 0.000 1.056 58 V HN 0.594 nan 8.190 nan 0.000 0.436 59 P HA 0.152 nan 4.420 nan 0.000 0.215 59 P C 0.634 178.049 177.300 0.191 0.000 1.157 59 P CA 1.953 65.142 63.100 0.149 0.000 0.868 59 P CB 0.058 31.844 31.700 0.142 0.000 0.788 60 G N -2.695 106.147 108.800 0.070 0.000 2.766 60 G HA2 0.327 4.287 3.960 -0.000 0.000 0.288 60 G HA3 0.327 4.287 3.960 -0.000 0.000 0.288 60 G C 0.469 175.356 174.900 -0.021 0.000 1.408 60 G CA -0.143 44.921 45.100 -0.060 0.000 0.852 60 G HN -0.229 nan 8.290 nan 0.000 0.487 61 S N -0.668 114.995 115.700 -0.061 0.000 2.423 61 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 61 S C 1.741 176.341 174.600 0.000 0.000 1.014 61 S CA 1.020 59.200 58.200 -0.034 0.000 0.965 61 S CB -0.299 62.868 63.200 -0.055 0.000 0.785 61 S HN 0.449 nan 8.310 nan 0.000 0.495 62 F N 2.218 122.108 119.950 -0.100 0.000 2.234 62 F HA -0.033 4.494 4.527 0.000 0.000 0.299 62 F C 1.749 177.539 175.800 -0.018 0.000 1.087 62 F CA 1.063 59.025 58.000 -0.064 0.000 1.340 62 F CB 0.029 38.985 39.000 -0.074 0.000 1.031 62 F HN 0.094 nan 8.300 nan 0.000 0.500 63 E N 0.187 120.466 120.200 0.132 0.000 2.502 63 E HA 0.003 4.352 4.350 -0.000 0.000 0.194 63 E C 2.029 178.643 176.600 0.023 0.000 1.062 63 E CA 0.143 56.601 56.400 0.097 0.000 0.867 63 E CB -0.200 29.568 29.700 0.113 0.000 0.888 63 E HN 0.449 nan 8.360 nan 0.000 0.510 64 L N 0.596 121.802 121.223 -0.029 0.000 2.005 64 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 64 L C -0.693 176.159 176.870 -0.030 0.000 1.072 64 L CA 1.256 56.073 54.840 -0.040 0.000 0.744 64 L CB -1.165 40.855 42.059 -0.065 0.000 0.895 64 L HN 0.158 nan 8.230 nan 0.000 0.433 65 P HA -0.238 nan 4.420 nan 0.000 0.213 65 P C 1.332 178.666 177.300 0.057 0.000 1.170 65 P CA 1.512 64.601 63.100 -0.018 0.000 0.898 65 P CB -0.113 31.543 31.700 -0.074 0.000 0.787 66 Y N 0.445 120.703 120.300 -0.070 0.000 2.314 66 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 66 Y C 2.436 178.337 175.900 0.003 0.000 1.129 66 Y CA 1.605 59.689 58.100 -0.027 0.000 1.201 66 Y CB -1.134 37.313 38.460 -0.023 0.000 0.999 66 Y HN -0.140 nan 8.280 nan 0.000 0.541 67 G N -1.249 107.548 108.800 -0.005 0.000 2.422 67 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 67 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 67 G C 1.870 176.754 174.900 -0.027 0.000 1.146 67 G CA 1.133 46.196 45.100 -0.061 0.000 0.769 67 G HN 0.421 nan 8.290 nan 0.000 0.547 68 S N 0.083 115.790 115.700 0.011 0.000 2.368 68 S HA -0.024 4.445 4.470 -0.000 0.000 0.224 68 S C 2.211 176.825 174.600 0.024 0.000 1.029 68 S CA 1.035 59.279 58.200 0.074 0.000 0.988 68 S CB -0.144 63.082 63.200 0.043 0.000 0.838 68 S HN 0.271 nan 8.310 nan 0.000 0.462 69 K N 1.467 121.831 120.400 -0.060 0.000 2.026 69 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 69 K C 2.015 178.524 176.600 -0.152 0.000 1.048 69 K CA 1.063 57.288 56.287 -0.103 0.000 0.929 69 K CB -0.533 31.903 32.500 -0.106 0.000 0.713 69 K HN 0.342 nan 8.250 nan 0.000 0.439 70 L N 0.133 121.193 121.223 -0.271 0.000 2.083 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 70 L C 2.530 179.401 176.870 0.002 0.000 1.083 70 L CA 0.925 55.643 54.840 -0.204 0.000 0.752 70 L CB -0.509 41.373 42.059 -0.295 0.000 0.899 70 L HN 0.103 nan 8.230 nan 0.000 0.433 71 F N 0.468 120.334 119.950 -0.140 0.000 2.102 71 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 71 F C 2.305 178.063 175.800 -0.070 0.000 1.105 71 F CA 1.280 59.226 58.000 -0.090 0.000 1.239 71 F CB -0.575 38.378 39.000 -0.079 0.000 0.991 71 F HN -0.244 nan 8.300 nan 0.000 0.474 72 V N 0.393 120.240 119.914 -0.111 0.000 2.343 72 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 72 V C 2.497 178.518 176.094 -0.122 0.000 1.051 72 V CA 2.085 64.268 62.300 -0.195 0.000 1.036 72 V CB -0.571 31.174 31.823 -0.130 0.000 0.654 72 V HN 0.222 nan 8.190 nan 0.000 0.451 73 E N -0.002 120.156 120.200 -0.070 0.000 2.106 73 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 73 E C 2.221 178.802 176.600 -0.031 0.000 0.984 73 E CA 1.067 57.438 56.400 -0.048 0.000 0.806 73 E CB -0.240 29.434 29.700 -0.043 0.000 0.750 73 E HN 0.547 nan 8.360 nan 0.000 0.458 74 K N 0.514 120.909 120.400 -0.008 0.000 2.057 74 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 74 K C 1.994 178.594 176.600 -0.001 0.000 1.050 74 K CA 0.961 57.260 56.287 0.020 0.000 0.935 74 K CB 0.205 32.755 32.500 0.083 0.000 0.715 74 K HN -0.021 nan 8.250 nan 0.000 0.439 75 Q N 0.757 120.527 119.800 -0.051 0.000 2.119 75 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 75 Q C 1.889 177.849 176.000 -0.065 0.000 0.972 75 Q CA 1.265 57.017 55.803 -0.085 0.000 0.847 75 Q CB -0.024 28.586 28.738 -0.214 0.000 0.903 75 Q HN 0.327 nan 8.270 nan 0.000 0.433 76 K N 0.367 120.728 120.400 -0.065 0.000 2.097 76 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 76 K C 2.183 178.767 176.600 -0.026 0.000 1.049 76 K CA 0.870 57.130 56.287 -0.045 0.000 0.933 76 K CB -0.095 32.379 32.500 -0.043 0.000 0.717 76 K HN 0.036 nan 8.250 nan 0.000 0.442 77 R N 0.481 120.969 120.500 -0.019 0.000 2.092 77 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 77 R C 1.728 178.025 176.300 -0.004 0.000 1.119 77 R CA 0.881 56.977 56.100 -0.008 0.000 0.970 77 R CB 0.023 30.322 30.300 -0.002 0.000 0.864 77 R HN 0.024 nan 8.270 nan 0.000 0.440 78 L N -0.379 120.841 121.223 -0.005 0.000 2.478 78 L HA 0.180 4.520 4.340 -0.000 0.000 0.223 78 L C 1.209 178.076 176.870 -0.005 0.000 1.140 78 L CA 1.491 56.331 54.840 -0.000 0.000 0.842 78 L CB -0.177 41.886 42.059 0.007 0.000 0.953 78 L HN 0.491 nan 8.230 nan 0.000 0.452 79 G N -0.355 108.438 108.800 -0.012 0.000 2.147 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 79 G C 0.505 175.395 174.900 -0.017 0.000 1.005 79 G CA 0.101 45.193 45.100 -0.013 0.000 0.713 79 G HN 0.251 nan 8.290 nan 0.000 0.515 80 K N 0.765 121.150 120.400 -0.025 0.000 2.877 80 K HA 0.283 4.603 4.320 -0.000 0.000 0.176 80 K C -2.606 173.958 176.600 -0.060 0.000 1.075 80 K CA -1.507 54.761 56.287 -0.032 0.000 0.939 80 K CB 2.215 34.703 32.500 -0.021 0.000 1.237 80 K HN 0.305 nan 8.250 nan 0.000 0.607 81 P HA 0.085 nan 4.420 nan 0.000 0.269 81 P C -0.041 177.198 177.300 -0.101 0.000 1.209 81 P CA -0.186 62.864 63.100 -0.084 0.000 0.776 81 P CB 0.901 32.566 31.700 -0.059 0.000 0.876 82 L N 2.704 123.838 121.223 -0.148 0.000 2.326 82 L HA 0.221 4.561 4.340 -0.000 0.000 0.278 82 L C 1.416 178.228 176.870 -0.097 0.000 1.092 82 L CA -0.215 54.535 54.840 -0.151 0.000 0.810 82 L CB 0.433 42.339 42.059 -0.255 0.000 1.153 82 L HN 0.283 nan 8.230 nan 0.000 0.439 83 D N 1.891 122.254 120.400 -0.062 0.000 2.333 83 D HA 0.202 4.842 4.640 -0.000 0.000 0.208 83 D C 0.416 176.696 176.300 -0.032 0.000 0.984 83 D CA 0.562 54.540 54.000 -0.036 0.000 0.873 83 D CB 0.895 41.688 40.800 -0.012 0.000 0.935 83 D HN 0.601 nan 8.370 nan 0.000 0.521 84 A N 0.123 122.918 122.820 -0.040 0.000 2.601 84 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 84 A C -1.753 175.808 177.584 -0.039 0.000 1.075 84 A CA -0.619 51.399 52.037 -0.032 0.000 0.671 84 A CB 1.450 20.447 19.000 -0.004 0.000 1.277 84 A HN 0.053 nan 8.150 nan 0.000 0.417 85 I N 0.426 120.980 120.570 -0.026 0.000 2.619 85 I HA 0.645 4.815 4.170 -0.000 0.000 0.292 85 I C -1.665 174.456 176.117 0.007 0.000 1.100 85 I CA -1.074 60.224 61.300 -0.004 0.000 1.043 85 I CB 1.736 39.729 38.000 -0.012 0.000 1.239 85 I HN 0.536 nan 8.210 nan 0.000 0.420 86 I N 9.064 129.655 120.570 0.035 0.000 2.460 86 I HA 0.343 4.513 4.170 -0.000 0.000 0.277 86 I C -2.338 173.767 176.117 -0.021 0.000 1.057 86 I CA -1.780 59.515 61.300 -0.008 0.000 1.179 86 I CB 1.056 39.087 38.000 0.052 0.000 1.329 86 I HN 0.281 nan 8.210 nan 0.000 0.478 87 P HA 0.258 nan 4.420 nan 0.000 0.276 87 P C -0.505 176.668 177.300 -0.211 0.000 1.253 87 P CA 0.236 63.277 63.100 -0.098 0.000 0.766 87 P CB 1.059 32.697 31.700 -0.104 0.000 0.845 88 I N 2.915 123.425 120.570 -0.100 0.000 2.433 88 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 88 I C 0.661 176.757 176.117 -0.035 0.000 1.001 88 I CA -0.348 60.891 61.300 -0.102 0.000 1.119 88 I CB 2.267 40.320 38.000 0.088 0.000 1.289 88 I HN 0.397 nan 8.210 nan 0.000 0.438 89 G N 4.584 113.329 108.800 -0.092 0.000 2.704 89 G HA2 0.641 4.601 3.960 -0.000 0.000 0.293 89 G HA3 0.641 4.601 3.960 -0.000 0.000 0.293 89 G C -1.832 173.075 174.900 0.012 0.000 1.421 89 G CA -0.408 44.680 45.100 -0.020 0.000 0.870 89 G HN 0.278 nan 8.290 nan 0.000 0.492 90 V N 1.346 121.308 119.914 0.081 0.000 2.407 90 V HA 0.505 4.624 4.120 -0.000 0.000 0.291 90 V C -0.394 175.792 176.094 0.153 0.000 1.018 90 V CA -0.504 61.865 62.300 0.115 0.000 0.842 90 V CB 1.264 33.165 31.823 0.129 0.000 0.996 90 V HN 0.584 nan 8.190 nan 0.000 0.426 91 L N 6.154 127.483 121.223 0.177 0.000 2.319 91 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 91 L C -0.805 176.314 176.870 0.414 0.000 1.005 91 L CA -0.410 54.601 54.840 0.286 0.000 0.828 91 L CB 1.674 43.852 42.059 0.199 0.000 1.227 91 L HN 0.397 nan 8.230 nan 0.000 0.415 92 I N 3.007 123.765 120.570 0.313 0.000 2.404 92 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 92 I C 0.218 176.279 176.117 -0.093 0.000 0.992 92 I CA -1.060 60.292 61.300 0.087 0.000 1.149 92 I CB 1.601 39.645 38.000 0.075 0.000 1.315 92 I HN 0.457 nan 8.210 nan 0.000 0.446 93 K N 4.581 124.575 120.400 -0.676 0.000 2.436 93 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 93 K C 0.328 176.791 176.600 -0.228 0.000 1.044 93 K CA 0.227 56.035 56.287 -0.799 0.000 1.028 93 K CB 0.364 32.261 32.500 -1.006 0.000 0.919 93 K HN 0.817 nan 8.250 nan 0.000 0.474 94 G N 1.711 110.486 108.800 -0.042 0.000 2.849 94 G HA2 0.103 4.063 3.960 -0.000 0.000 0.174 94 G HA3 0.103 4.063 3.960 -0.000 0.000 0.174 94 G C 0.258 175.173 174.900 0.024 0.000 1.370 94 G CA -0.316 44.800 45.100 0.028 0.000 1.040 94 G HN 0.587 nan 8.290 nan 0.000 0.582 95 S N -0.726 115.003 115.700 0.049 0.000 2.406 95 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 95 S C 1.623 176.263 174.600 0.066 0.000 1.030 95 S CA 1.282 59.508 58.200 0.043 0.000 0.958 95 S CB -0.228 62.995 63.200 0.038 0.000 0.811 95 S HN 0.921 nan 8.310 nan 0.000 0.489 96 T N -0.507 114.107 114.554 0.100 0.000 2.902 96 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 96 T C 0.850 175.654 174.700 0.174 0.000 1.048 96 T CA -0.623 61.553 62.100 0.128 0.000 0.941 96 T CB 0.315 69.264 68.868 0.135 0.000 1.432 96 T HN -0.128 nan 8.240 nan 0.000 0.586 97 M N 0.374 120.100 119.600 0.209 0.000 2.561 97 M HA 0.099 4.579 4.480 -0.000 0.000 0.238 97 M C 1.801 178.275 176.300 0.290 0.000 1.131 97 M CA 0.338 55.776 55.300 0.231 0.000 1.046 97 M CB -1.787 31.002 32.600 0.315 0.000 1.532 97 M HN 0.793 nan 8.290 nan 0.000 0.497 98 H N 0.194 119.385 119.070 0.202 0.000 2.319 98 H HA -0.255 4.301 4.556 -0.000 0.000 0.297 98 H C 1.897 177.321 175.328 0.160 0.000 1.097 98 H CA 2.274 58.424 56.048 0.170 0.000 1.285 98 H CB -0.274 29.554 29.762 0.110 0.000 1.368 98 H HN 0.355 nan 8.280 nan 0.000 0.495 99 F N 1.839 121.829 119.950 0.068 0.000 2.065 99 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 99 F C 2.335 178.088 175.800 -0.078 0.000 1.112 99 F CA 2.241 60.238 58.000 -0.004 0.000 1.212 99 F CB -0.342 38.684 39.000 0.044 0.000 0.975 99 F HN 0.174 nan 8.300 nan 0.000 0.476 100 E N -0.614 119.499 120.200 -0.144 0.000 2.058 100 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 100 E C 1.999 178.335 176.600 -0.441 0.000 0.997 100 E CA 2.185 58.350 56.400 -0.392 0.000 0.801 100 E CB -0.623 28.827 29.700 -0.417 0.000 0.746 100 E HN 0.602 nan 8.360 nan 0.000 0.450 101 Y N -0.272 119.957 120.300 -0.118 0.000 2.337 101 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 101 Y C 1.965 177.802 175.900 -0.106 0.000 1.123 101 Y CA 0.351 58.396 58.100 -0.092 0.000 1.201 101 Y CB -0.058 38.367 38.460 -0.059 0.000 1.011 101 Y HN 0.062 nan 8.280 nan 0.000 0.545 102 I N -1.363 119.151 120.570 -0.094 0.000 2.252 102 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 102 I C 2.329 178.386 176.117 -0.101 0.000 1.102 102 I CA 0.919 62.168 61.300 -0.086 0.000 1.385 102 I CB -1.495 36.342 38.000 -0.270 0.000 1.064 102 I HN 0.273 nan 8.210 nan 0.000 0.414 103 C N 0.869 120.016 119.300 -0.255 0.000 2.413 103 C HA -0.223 4.237 4.460 -0.000 0.000 0.276 103 C C 2.683 177.612 174.990 -0.102 0.000 1.236 103 C CA 1.352 60.221 59.018 -0.249 0.000 1.735 103 C CB -0.918 26.509 27.740 -0.522 0.000 2.031 103 C HN 0.527 nan 8.230 nan 0.000 0.474 104 D N 0.800 121.149 120.400 -0.085 0.000 2.084 104 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 104 D C 2.352 178.727 176.300 0.126 0.000 0.990 104 D CA 2.159 56.178 54.000 0.031 0.000 0.826 104 D CB -0.175 40.645 40.800 0.033 0.000 0.971 104 D HN 0.566 nan 8.370 nan 0.000 0.453 105 S N -1.408 114.347 115.700 0.092 0.000 2.368 105 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 105 S C 2.087 176.691 174.600 0.007 0.000 1.029 105 S CA 1.622 59.864 58.200 0.070 0.000 0.988 105 S CB -0.854 62.403 63.200 0.095 0.000 0.838 105 S HN 0.203 nan 8.310 nan 0.000 0.462 106 T N 2.406 116.945 114.554 -0.027 0.000 2.674 106 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 106 T C 2.035 176.761 174.700 0.045 0.000 1.039 106 T CA 1.995 64.063 62.100 -0.053 0.000 1.150 106 T CB -1.157 67.680 68.868 -0.052 0.000 0.864 106 T HN 0.575 nan 8.240 nan 0.000 0.427 107 T N 0.998 115.602 114.554 0.082 0.000 2.652 107 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 107 T C 1.782 176.422 174.700 -0.100 0.000 1.039 107 T CA 1.730 63.845 62.100 0.025 0.000 1.153 107 T CB -0.539 68.220 68.868 -0.183 0.000 0.863 107 T HN 0.540 nan 8.240 nan 0.000 0.428 108 H N 0.485 119.519 119.070 -0.060 0.000 2.353 108 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 108 H C 2.732 178.040 175.328 -0.033 0.000 1.090 108 H CA 1.305 57.319 56.048 -0.056 0.000 1.327 108 H CB 0.046 29.777 29.762 -0.051 0.000 1.383 108 H HN 0.132 nan 8.280 nan 0.000 0.508 109 Q N 0.234 120.084 119.800 0.083 0.000 2.123 109 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 109 Q C 2.481 178.503 176.000 0.037 0.000 0.966 109 Q CA 0.816 56.639 55.803 0.033 0.000 0.845 109 Q CB -0.113 28.605 28.738 -0.035 0.000 0.907 109 Q HN 0.509 nan 8.270 nan 0.000 0.439 110 L N -0.105 121.143 121.223 0.041 0.000 2.083 110 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 110 L C 2.460 179.368 176.870 0.062 0.000 1.083 110 L CA 0.983 55.860 54.840 0.061 0.000 0.752 110 L CB -0.434 41.702 42.059 0.129 0.000 0.899 110 L HN 0.259 nan 8.230 nan 0.000 0.433 111 M N 0.424 120.046 119.600 0.037 0.000 2.065 111 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 111 M C 2.132 178.526 176.300 0.158 0.000 1.069 111 M CA 1.915 57.242 55.300 0.044 0.000 1.110 111 M CB -0.346 32.230 32.600 -0.041 0.000 1.328 111 M HN -0.079 nan 8.290 nan 0.000 0.405 112 K N -0.550 119.935 120.400 0.141 0.000 2.147 112 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 112 K C 1.825 178.553 176.600 0.213 0.000 1.049 112 K CA 1.187 57.587 56.287 0.190 0.000 0.936 112 K CB -0.393 32.161 32.500 0.090 0.000 0.722 112 K HN 0.247 nan 8.250 nan 0.000 0.446 113 L N 2.004 123.298 121.223 0.118 0.000 2.129 113 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 113 L C 1.678 178.571 176.870 0.038 0.000 1.087 113 L CA 1.532 56.416 54.840 0.072 0.000 0.757 113 L CB -0.630 41.452 42.059 0.038 0.000 0.896 113 L HN 0.264 nan 8.230 nan 0.000 0.434 114 N N -0.739 117.962 118.700 0.002 0.000 2.060 114 N HA -0.250 4.489 4.740 -0.000 0.000 0.195 114 N C 1.784 177.128 175.510 -0.276 0.000 1.028 114 N CA 1.967 54.898 53.050 -0.199 0.000 0.861 114 N CB -0.381 37.871 38.487 -0.392 0.000 1.029 114 N HN 0.353 nan 8.380 nan 0.000 0.428 115 F N 1.127 121.065 119.950 -0.020 0.000 2.569 115 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 115 F C 2.317 178.108 175.800 -0.015 0.000 1.115 115 F CA 0.271 58.258 58.000 -0.021 0.000 1.450 115 F CB -0.033 38.954 39.000 -0.022 0.000 1.107 115 F HN -0.019 nan 8.300 nan 0.000 0.563 116 E N 0.374 120.666 120.200 0.153 0.000 2.060 116 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 116 E C 2.122 178.746 176.600 0.040 0.000 0.974 116 E CA 0.704 57.156 56.400 0.087 0.000 0.808 116 E CB -0.140 29.607 29.700 0.079 0.000 0.768 116 E HN 0.333 nan 8.360 nan 0.000 0.453 117 L N -0.404 120.828 121.223 0.014 0.000 2.240 117 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 117 L C 1.587 178.437 176.870 -0.033 0.000 1.106 117 L CA 0.661 55.492 54.840 -0.016 0.000 0.793 117 L CB -0.241 41.800 42.059 -0.031 0.000 0.927 117 L HN 0.380 nan 8.230 nan 0.000 0.446 118 G N 1.288 110.060 108.800 -0.047 0.000 2.155 118 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 118 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 118 G C 0.232 175.084 174.900 -0.080 0.000 0.983 118 G CA 0.631 45.693 45.100 -0.063 0.000 0.676 118 G HN 0.494 nan 8.290 nan 0.000 0.528 119 I N -3.298 117.219 120.570 -0.088 0.000 2.828 119 I HA 0.762 4.932 4.170 -0.000 0.000 0.302 119 I C -2.674 173.384 176.117 -0.099 0.000 1.101 119 I CA -3.447 57.804 61.300 -0.082 0.000 1.031 119 I CB 2.047 40.007 38.000 -0.067 0.000 1.231 119 I HN -0.173 nan 8.210 nan 0.000 0.427 120 P HA 0.111 nan 4.420 nan 0.000 0.264 120 P C -0.763 176.502 177.300 -0.057 0.000 1.193 120 P CA -0.044 63.010 63.100 -0.078 0.000 0.763 120 P CB 0.719 32.399 31.700 -0.033 0.000 0.810 121 V N 5.734 125.613 119.914 -0.059 0.000 2.313 121 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 121 V C 0.285 176.366 176.094 -0.023 0.000 1.017 121 V CA -0.644 61.636 62.300 -0.035 0.000 0.823 121 V CB 0.880 32.690 31.823 -0.022 0.000 1.010 121 V HN 0.388 nan 8.190 nan 0.000 0.443 122 I N 4.675 125.224 120.570 -0.035 0.000 2.416 122 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 122 I C 0.098 176.122 176.117 -0.154 0.000 1.051 122 I CA -0.352 60.916 61.300 -0.053 0.000 1.375 122 I CB 0.620 38.602 38.000 -0.029 0.000 1.407 122 I HN 0.521 nan 8.210 nan 0.000 0.516 123 F N 5.953 125.727 119.950 -0.294 0.000 2.512 123 F HA 0.370 4.897 4.527 -0.000 0.000 0.350 123 F C 1.135 176.452 175.800 -0.805 0.000 1.212 123 F CA -0.306 57.466 58.000 -0.379 0.000 1.099 123 F CB 0.302 39.167 39.000 -0.224 0.000 1.238 123 F HN 0.539 nan 8.300 nan 0.000 0.600 124 G N 5.452 113.455 108.800 -1.328 0.000 3.936 124 G HA2 0.360 4.320 3.960 -0.000 0.000 0.296 124 G HA3 0.360 4.320 3.960 -0.000 0.000 0.296 124 G C -0.841 173.246 174.900 -1.356 0.000 1.121 124 G CA -0.167 43.647 45.100 -2.143 0.000 0.899 124 G HN 0.397 nan 8.290 nan 0.000 0.542 125 V N 1.925 121.033 119.914 -1.344 0.000 2.350 125 V HA 0.326 4.446 4.120 -0.000 0.000 0.276 125 V C 0.270 176.147 176.094 -0.361 0.000 1.028 125 V CA -0.689 61.136 62.300 -0.790 0.000 0.860 125 V CB 1.471 32.791 31.823 -0.838 0.000 0.990 125 V HN 0.207 nan 8.190 nan 0.000 0.453 126 L N 5.203 126.403 121.223 -0.038 0.000 2.367 126 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 126 L C 0.613 177.562 176.870 0.133 0.000 1.129 126 L CA 0.006 54.911 54.840 0.109 0.000 0.839 126 L CB 1.315 43.451 42.059 0.128 0.000 1.133 126 L HN 0.796 nan 8.230 nan 0.000 0.453 127 T N -0.663 114.010 114.554 0.198 0.000 3.250 127 T HA 0.439 4.789 4.350 -0.000 0.000 0.391 127 T C -0.329 174.597 174.700 0.376 0.000 1.502 127 T CA -0.679 61.606 62.100 0.309 0.000 1.320 127 T CB 0.071 69.062 68.868 0.204 0.000 1.102 127 T HN 0.435 nan 8.240 nan 0.000 0.610 128 C N 2.263 121.746 119.300 0.305 0.000 2.470 128 C HA 0.537 4.997 4.460 -0.000 0.000 0.341 128 C C 1.903 176.831 174.990 -0.104 0.000 1.190 128 C CA -0.919 58.161 59.018 0.104 0.000 1.904 128 C CB 0.817 28.586 27.740 0.048 0.000 2.354 128 C HN 0.903 nan 8.230 nan 0.000 0.509 129 L N 1.048 122.192 121.223 -0.133 0.000 2.270 129 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 129 L C 1.253 178.020 176.870 -0.172 0.000 1.104 129 L CA 1.110 55.807 54.840 -0.238 0.000 0.804 129 L CB -0.339 41.637 42.059 -0.139 0.000 0.937 129 L HN 0.934 nan 8.230 nan 0.000 0.450 130 T N -6.166 108.332 114.554 -0.094 0.000 2.906 130 T HA 0.267 4.616 4.350 -0.000 0.000 0.295 130 T C 0.059 174.740 174.700 -0.033 0.000 1.075 130 T CA -0.729 61.334 62.100 -0.060 0.000 1.005 130 T CB 1.838 70.679 68.868 -0.044 0.000 1.136 130 T HN -0.102 nan 8.240 nan 0.000 0.498 131 D N 0.467 120.855 120.400 -0.020 0.000 2.178 131 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 131 D C 1.612 177.903 176.300 -0.013 0.000 0.980 131 D CA 1.089 55.086 54.000 -0.005 0.000 0.842 131 D CB -0.041 40.759 40.800 -0.001 0.000 0.948 131 D HN 0.713 nan 8.370 nan 0.000 0.472 132 E N 0.773 120.961 120.200 -0.020 0.000 2.051 132 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 132 E C 2.045 178.626 176.600 -0.032 0.000 0.991 132 E CA 0.933 57.319 56.400 -0.024 0.000 0.799 132 E CB -0.184 29.503 29.700 -0.022 0.000 0.748 132 E HN 0.366 nan 8.360 nan 0.000 0.449 133 Q N -0.011 119.769 119.800 -0.033 0.000 2.096 133 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 133 Q C 2.258 178.219 176.000 -0.065 0.000 0.982 133 Q CA 1.481 57.258 55.803 -0.043 0.000 0.850 133 Q CB -0.253 28.467 28.738 -0.030 0.000 0.901 133 Q HN 0.337 nan 8.270 nan 0.000 0.422 134 A N 1.029 123.823 122.820 -0.043 0.000 1.930 134 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 134 A C 1.798 179.341 177.584 -0.068 0.000 1.175 134 A CA 1.470 53.479 52.037 -0.047 0.000 0.627 134 A CB -0.363 18.640 19.000 0.005 0.000 0.815 134 A HN 0.322 nan 8.150 nan 0.000 0.443 135 E N -0.219 119.951 120.200 -0.050 0.000 2.077 135 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 135 E C 2.267 178.824 176.600 -0.072 0.000 0.989 135 E CA 1.030 57.399 56.400 -0.051 0.000 0.800 135 E CB -0.271 29.408 29.700 -0.034 0.000 0.746 135 E HN 0.622 nan 8.360 nan 0.000 0.452 136 A N 1.010 123.782 122.820 -0.079 0.000 1.930 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 136 A C 1.942 179.435 177.584 -0.152 0.000 1.175 136 A CA 1.196 53.180 52.037 -0.088 0.000 0.627 136 A CB -0.248 18.710 19.000 -0.070 0.000 0.815 136 A HN 0.040 nan 8.150 nan 0.000 0.443 137 R N -0.812 119.547 120.500 -0.236 0.000 2.313 137 R HA 0.254 4.593 4.340 -0.000 0.000 0.199 137 R C 1.234 177.318 176.300 -0.358 0.000 0.958 137 R CA 0.531 56.350 56.100 -0.468 0.000 1.047 137 R CB -0.017 29.858 30.300 -0.707 0.000 0.955 137 R HN 0.451 nan 8.270 nan 0.000 0.481 138 A N -0.287 122.412 122.820 -0.201 0.000 2.470 138 A HA 0.339 4.659 4.320 -0.000 0.000 0.251 138 A C 1.149 178.667 177.584 -0.109 0.000 1.245 138 A CA 0.285 52.232 52.037 -0.150 0.000 0.932 138 A CB 0.346 19.288 19.000 -0.096 0.000 1.037 138 A HN 0.280 nan 8.150 nan 0.000 0.522 139 G N -0.410 108.331 108.800 -0.099 0.000 2.176 139 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 139 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 139 G C 0.542 175.417 174.900 -0.041 0.000 1.024 139 G CA 0.568 45.636 45.100 -0.054 0.000 0.755 139 G HN 0.505 nan 8.290 nan 0.000 0.507 140 L N -0.852 120.343 121.223 -0.046 0.000 2.592 140 L HA 0.435 4.775 4.340 -0.000 0.000 0.227 140 L C 1.002 177.856 176.870 -0.027 0.000 1.127 140 L CA 0.260 55.079 54.840 -0.035 0.000 0.884 140 L CB 0.232 42.269 42.059 -0.036 0.000 1.065 140 L HN 0.296 nan 8.230 nan 0.000 0.457 141 I N -0.178 120.376 120.570 -0.026 0.000 2.406 141 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 141 I C 0.388 176.498 176.117 -0.010 0.000 0.999 141 I CA -0.489 60.800 61.300 -0.018 0.000 1.124 141 I CB 1.884 39.872 38.000 -0.020 0.000 1.289 141 I HN -0.022 nan 8.210 nan 0.000 0.441 142 E N 5.390 125.586 120.200 -0.007 0.000 2.493 142 E HA 0.042 4.392 4.350 -0.000 0.000 0.255 142 E C 1.113 177.714 176.600 0.002 0.000 0.999 142 E CA 1.011 57.410 56.400 -0.002 0.000 0.934 142 E CB 0.476 30.175 29.700 -0.002 0.000 0.940 142 E HN 0.948 nan 8.360 nan 0.000 0.473 143 G N 4.521 113.326 108.800 0.008 0.000 2.168 143 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 143 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 143 G C 0.282 175.193 174.900 0.017 0.000 0.977 143 G CA 0.692 45.799 45.100 0.012 0.000 0.659 143 G HN 0.520 nan 8.290 nan 0.000 0.533 144 K N 0.414 120.823 120.400 0.014 0.000 2.389 144 K HA 0.633 4.953 4.320 -0.000 0.000 0.261 144 K C 1.354 177.968 176.600 0.024 0.000 1.014 144 K CA -0.496 55.800 56.287 0.015 0.000 0.920 144 K CB 0.115 32.615 32.500 0.001 0.000 1.149 144 K HN 0.338 nan 8.250 nan 0.000 0.444 145 M N 1.227 120.862 119.600 0.058 0.000 7.319 145 M HA -0.371 4.109 4.480 -0.000 0.000 0.116 145 M C 0.084 176.478 176.300 0.156 0.000 0.480 145 M CA 1.567 56.934 55.300 0.112 0.000 1.311 145 M CB -1.242 31.385 32.600 0.044 0.000 0.421 145 M HN 0.891 nan 8.290 nan 0.000 0.290 146 H N -0.443 118.654 119.070 0.046 0.000 2.933 146 H HA 0.472 5.028 4.556 -0.000 0.000 0.310 146 H C -1.304 174.046 175.328 0.037 0.000 1.351 146 H CA -0.942 55.116 56.048 0.016 0.000 1.137 146 H CB 0.845 30.596 29.762 -0.018 0.000 1.853 146 H HN 0.659 nan 8.280 nan 0.000 0.539 147 N N 0.724 119.438 118.700 0.023 0.000 2.405 147 N HA 0.023 4.763 4.740 -0.000 0.000 0.260 147 N C 0.545 175.973 175.510 -0.136 0.000 1.152 147 N CA 0.176 53.170 53.050 -0.093 0.000 0.948 147 N CB -0.131 38.305 38.487 -0.085 0.000 1.111 147 N HN 0.557 nan 8.380 nan 0.000 0.485 148 H N 1.895 120.633 119.070 -0.552 0.000 2.524 148 H HA -0.037 4.519 4.556 -0.000 0.000 0.282 148 H C 1.473 175.947 175.328 -1.423 0.000 1.016 148 H CA 0.632 56.198 56.048 -0.803 0.000 1.270 148 H CB 0.537 29.864 29.762 -0.724 0.000 1.394 148 H HN 0.680 nan 8.280 nan 0.000 0.568 149 G N 0.921 109.136 108.800 -0.976 0.000 2.432 149 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 149 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 149 G C 1.450 176.141 174.900 -0.350 0.000 1.135 149 G CA 0.400 45.079 45.100 -0.702 0.000 0.767 149 G HN 0.445 nan 8.290 nan 0.000 0.550 150 E N 0.597 120.620 120.200 -0.294 0.000 2.072 150 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 150 E C 2.057 178.538 176.600 -0.199 0.000 0.985 150 E CA 0.990 57.267 56.400 -0.205 0.000 0.801 150 E CB -0.055 29.551 29.700 -0.157 0.000 0.750 150 E HN 0.314 nan 8.360 nan 0.000 0.452 151 D N 0.103 120.366 120.400 -0.228 0.000 2.149 151 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 151 D C 1.675 178.001 176.300 0.044 0.000 0.990 151 D CA 0.873 54.798 54.000 -0.126 0.000 0.839 151 D CB -0.183 40.528 40.800 -0.148 0.000 0.948 151 D HN 0.342 nan 8.370 nan 0.000 0.460 152 W N 1.271 122.560 121.300 -0.019 0.000 2.436 152 W HA 0.095 4.755 4.660 -0.000 0.000 0.284 152 W C 2.521 179.017 176.519 -0.039 0.000 1.225 152 W CA 0.613 57.951 57.345 -0.012 0.000 1.271 152 W CB -1.450 28.011 29.460 0.003 0.000 1.114 152 W HN -0.011 nan 8.180 nan 0.000 0.559 153 G N 0.674 109.543 108.800 0.116 0.000 2.421 153 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 153 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 153 G C 1.829 176.690 174.900 -0.065 0.000 1.171 153 G CA 1.920 47.015 45.100 -0.008 0.000 0.775 153 G HN 0.230 nan 8.290 nan 0.000 0.543 154 A N 1.129 123.870 122.820 -0.132 0.000 1.902 154 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 154 A C 2.797 180.387 177.584 0.009 0.000 1.181 154 A CA 2.294 54.304 52.037 -0.045 0.000 0.623 154 A CB -0.747 18.247 19.000 -0.010 0.000 0.818 154 A HN 0.785 nan 8.150 nan 0.000 0.443 155 A N -0.240 122.597 122.820 0.028 0.000 1.930 155 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 155 A C 2.485 180.083 177.584 0.023 0.000 1.175 155 A CA 1.883 53.935 52.037 0.026 0.000 0.627 155 A CB -0.944 18.117 19.000 0.102 0.000 0.815 155 A HN 1.015 nan 8.150 nan 0.000 0.443 156 A N -0.405 122.445 122.820 0.050 0.000 1.877 156 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 156 A C 2.225 179.832 177.584 0.039 0.000 1.186 156 A CA 1.894 53.958 52.037 0.044 0.000 0.620 156 A CB -0.961 18.073 19.000 0.056 0.000 0.822 156 A HN 0.400 nan 8.150 nan 0.000 0.443 157 V N 0.046 119.993 119.914 0.055 0.000 2.343 157 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 157 V C 2.540 178.646 176.094 0.020 0.000 1.051 157 V CA 2.332 64.681 62.300 0.083 0.000 1.036 157 V CB -0.756 31.197 31.823 0.216 0.000 0.654 157 V HN 0.807 nan 8.190 nan 0.000 0.451 158 E N -0.251 119.873 120.200 -0.126 0.000 2.051 158 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 158 E C 2.279 178.868 176.600 -0.017 0.000 0.991 158 E CA 1.411 57.661 56.400 -0.251 0.000 0.799 158 E CB -0.090 29.264 29.700 -0.578 0.000 0.748 158 E HN 0.344 nan 8.360 nan 0.000 0.449 159 M N 0.302 119.917 119.600 0.025 0.000 2.229 159 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 159 M C 2.253 178.627 176.300 0.123 0.000 1.063 159 M CA 1.272 56.640 55.300 0.113 0.000 1.114 159 M CB -0.827 31.817 32.600 0.072 0.000 1.387 159 M HN 0.254 nan 8.290 nan 0.000 0.420 160 A N -0.975 121.889 122.820 0.074 0.000 2.169 160 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 160 A C 2.081 179.711 177.584 0.077 0.000 1.153 160 A CA 1.417 53.493 52.037 0.066 0.000 0.756 160 A CB -0.444 18.581 19.000 0.042 0.000 0.813 160 A HN 0.465 nan 8.150 nan 0.000 0.471 161 T N -1.536 113.068 114.554 0.084 0.000 3.026 161 T HA 0.077 4.427 4.350 -0.000 0.000 0.245 161 T C 1.826 176.545 174.700 0.032 0.000 1.004 161 T CA 0.757 62.900 62.100 0.072 0.000 1.069 161 T CB 0.063 68.993 68.868 0.103 0.000 1.005 161 T HN 0.464 nan 8.240 nan 0.000 0.472 162 K N 0.637 121.026 120.400 -0.019 0.000 2.103 162 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 162 K C 0.780 177.118 176.600 -0.437 0.000 1.048 162 K CA 1.500 57.617 56.287 -0.284 0.000 0.930 162 K CB -0.150 32.030 32.500 -0.533 0.000 0.716 162 K HN 0.334 nan 8.250 nan 0.000 0.444 163 F N 0.857 120.828 119.950 0.035 0.000 2.678 163 F HA 0.150 4.677 4.527 -0.000 0.000 0.305 163 F C 0.565 176.372 175.800 0.011 0.000 1.090 163 F CA -0.821 57.191 58.000 0.019 0.000 1.272 163 F CB 0.085 39.091 39.000 0.011 0.000 1.060 163 F HN 0.045 nan 8.300 nan 0.000 0.576 164 N N 0.000 118.775 118.700 0.125 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 164 N CA 0.000 53.097 53.050 0.078 0.000 0.885 164 N CB 0.000 38.523 38.487 0.059 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667