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 3i2b_1_D DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.292 176.300 -0.013 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 9 R N 0.674 121.165 120.500 -0.016 0.000 2.637 9 R HA 0.812 5.157 4.340 0.009 0.000 0.291 9 R C -0.966 175.319 176.300 -0.024 0.000 0.963 9 R CA -1.080 55.008 56.100 -0.020 0.000 0.901 9 R CB 1.720 32.007 30.300 -0.022 0.000 1.160 9 R HN 0.758 nan 8.270 nan 0.000 0.457 10 C N 2.586 121.871 119.300 -0.026 0.000 2.397 10 C HA 0.370 4.835 4.460 0.009 0.000 0.325 10 C C -0.149 174.818 174.990 -0.038 0.000 1.201 10 C CA -0.921 58.080 59.018 -0.029 0.000 1.377 10 C CB 1.681 29.408 27.740 -0.021 0.000 2.038 10 C HN 0.546 nan 8.230 nan 0.000 0.457 11 Q N 1.653 121.421 119.800 -0.054 0.000 2.259 11 Q HA 0.769 5.114 4.340 0.009 0.000 0.246 11 Q C -0.123 175.839 176.000 -0.063 0.000 0.920 11 Q CA 0.071 55.829 55.803 -0.075 0.000 0.895 11 Q CB 2.074 30.739 28.738 -0.121 0.000 1.220 11 Q HN 0.910 nan 8.270 nan 0.000 0.439 12 A N 1.756 124.543 122.820 -0.055 0.000 2.609 12 A HA 0.531 4.856 4.320 0.009 0.000 0.291 12 A C -1.376 176.197 177.584 -0.020 0.000 1.096 12 A CA -0.736 51.280 52.037 -0.035 0.000 0.684 12 A CB 1.612 20.603 19.000 -0.015 0.000 1.282 12 A HN 0.661 nan 8.150 nan 0.000 0.412 13 Q N 0.126 119.915 119.800 -0.018 0.000 2.293 13 Q HA 0.634 4.979 4.340 0.009 0.000 0.261 13 Q C -1.227 174.792 176.000 0.032 0.000 0.960 13 Q CA -0.722 55.082 55.803 0.003 0.000 0.882 13 Q CB 2.471 31.188 28.738 -0.035 0.000 1.275 13 Q HN 0.473 nan 8.270 nan 0.000 0.445 14 V N 1.676 121.620 119.914 0.051 0.000 2.531 14 V HA 0.505 4.631 4.120 0.009 0.000 0.301 14 V C -0.668 175.467 176.094 0.068 0.000 1.034 14 V CA -0.610 61.721 62.300 0.053 0.000 0.865 14 V CB 2.029 33.880 31.823 0.046 0.000 0.995 14 V HN 0.744 nan 8.190 nan 0.000 0.424 15 S N 4.025 119.766 115.700 0.069 0.000 2.513 15 S HA 0.759 5.235 4.470 0.009 0.000 0.299 15 S C -0.592 174.051 174.600 0.072 0.000 1.087 15 S CA -0.786 57.462 58.200 0.081 0.000 1.012 15 S CB 2.156 65.413 63.200 0.095 0.000 1.044 15 S HN 0.743 nan 8.310 nan 0.000 0.485 16 R N 1.320 121.866 120.500 0.077 0.000 2.621 16 R HA 0.522 4.868 4.340 0.009 0.000 0.292 16 R C -1.031 175.320 176.300 0.085 0.000 0.969 16 R CA -0.710 55.433 56.100 0.071 0.000 0.887 16 R CB 1.388 31.726 30.300 0.063 0.000 1.180 16 R HN 0.656 nan 8.270 nan 0.000 0.450 17 R N 5.584 126.130 120.500 0.076 0.000 2.445 17 R HA 0.520 4.865 4.340 0.009 0.000 0.308 17 R C -0.538 175.808 176.300 0.078 0.000 0.961 17 R CA -0.510 55.640 56.100 0.083 0.000 0.862 17 R CB 0.854 31.187 30.300 0.055 0.000 1.144 17 R HN 0.682 nan 8.270 nan 0.000 0.447 18 I N -0.539 120.094 120.570 0.104 0.000 3.264 18 I HA 0.653 4.828 4.170 0.009 0.000 0.315 18 I C -1.008 175.188 176.117 0.132 0.000 1.154 18 I CA -1.048 60.319 61.300 0.111 0.000 0.962 18 I CB 2.551 40.631 38.000 0.133 0.000 1.265 18 I HN 0.635 nan 8.210 nan 0.000 0.463 19 S N 1.318 117.097 115.700 0.132 0.000 2.599 19 S HA 0.868 5.343 4.470 0.009 0.000 0.287 19 S C -0.855 173.884 174.600 0.232 0.000 1.105 19 S CA -0.658 57.617 58.200 0.124 0.000 0.899 19 S CB 1.882 65.098 63.200 0.026 0.000 1.100 19 S HN 0.835 nan 8.310 nan 0.000 0.482 20 F N -1.454 118.558 119.950 0.104 0.000 2.613 20 F HA 0.846 5.378 4.527 0.008 0.000 0.310 20 F C -0.873 174.973 175.800 0.077 0.000 1.085 20 F CA -0.927 57.121 58.000 0.080 0.000 0.945 20 F CB 1.329 40.368 39.000 0.065 0.000 1.298 20 F HN 0.476 nan 8.300 nan 0.000 0.455 21 S N 1.824 117.568 115.700 0.073 0.000 2.480 21 S HA 0.885 5.360 4.470 0.009 0.000 0.286 21 S C -0.480 174.151 174.600 0.052 0.000 1.180 21 S CA -0.283 57.865 58.200 -0.086 0.000 1.075 21 S CB 1.121 64.087 63.200 -0.390 0.000 0.996 21 S HN 1.047 nan 8.310 nan 0.000 0.487 22 A N 2.342 125.238 122.820 0.126 0.000 2.587 22 A HA 0.824 5.150 4.320 0.009 0.000 0.293 22 A C -0.402 177.222 177.584 0.066 0.000 1.087 22 A CA -0.864 51.261 52.037 0.146 0.000 0.692 22 A CB 1.311 20.467 19.000 0.260 0.000 1.291 22 A HN 0.808 nan 8.150 nan 0.000 0.407 23 S N 0.147 115.858 115.700 0.018 0.000 2.638 23 S HA 0.911 5.386 4.470 0.009 0.000 0.298 23 S C -0.370 174.249 174.600 0.032 0.000 1.111 23 S CA -0.060 58.123 58.200 -0.029 0.000 1.027 23 S CB 0.957 64.130 63.200 -0.044 0.000 1.064 23 S HN 1.671 nan 8.310 nan 0.000 0.525 24 H N -0.725 118.186 119.070 -0.265 0.000 2.948 24 H HA 0.741 5.302 4.556 0.007 0.000 0.315 24 H C -1.079 174.100 175.328 -0.248 0.000 1.360 24 H CA -1.365 54.551 56.048 -0.221 0.000 1.125 24 H CB 1.412 31.066 29.762 -0.181 0.000 1.844 24 H HN 0.854 nan 8.280 nan 0.000 0.529 25 R N 1.712 122.048 120.500 -0.273 0.000 2.621 25 R HA 0.418 4.764 4.340 0.009 0.000 0.284 25 R C -1.676 174.490 176.300 -0.223 0.000 0.998 25 R CA -0.821 55.126 56.100 -0.256 0.000 0.895 25 R CB 1.828 32.073 30.300 -0.093 0.000 1.195 25 R HN 0.663 nan 8.270 nan 0.000 0.450 26 L N 6.192 127.221 121.223 -0.323 0.000 2.265 26 L HA 0.463 4.808 4.340 0.009 0.000 0.288 26 L C -0.892 175.724 176.870 -0.422 0.000 1.058 26 L CA -0.558 53.940 54.840 -0.570 0.000 0.809 26 L CB 0.510 41.987 42.059 -0.971 0.000 1.179 26 L HN 0.748 nan 8.230 nan 0.000 0.429 27 Y N 1.214 121.218 120.300 -0.493 0.000 2.604 27 Y HA 0.527 5.082 4.550 0.008 0.000 0.331 27 Y C -1.087 174.844 175.900 0.052 0.000 1.158 27 Y CA -1.051 56.977 58.100 -0.120 0.000 1.056 27 Y CB 1.568 40.012 38.460 -0.027 0.000 1.330 27 Y HN 0.333 nan 8.280 nan 0.000 0.457 28 S N 1.539 117.328 115.700 0.148 0.000 2.473 28 S HA 0.304 4.780 4.470 0.009 0.000 0.307 28 S C 0.339 174.933 174.600 -0.011 0.000 1.094 28 S CA -0.513 57.713 58.200 0.043 0.000 1.070 28 S CB 1.135 64.512 63.200 0.295 0.000 1.019 28 S HN 0.864 nan 8.310 nan 0.000 0.480 29 K N 2.958 123.198 120.400 -0.266 0.000 2.442 29 K HA 0.030 4.355 4.320 0.009 0.000 0.198 29 K C 0.303 176.664 176.600 -0.398 0.000 1.042 29 K CA 1.397 57.484 56.287 -0.332 0.000 0.958 29 K CB -0.364 31.848 32.500 -0.480 0.000 0.766 29 K HN 0.548 nan 8.250 nan 0.000 0.474 30 F N 0.770 120.744 119.950 0.038 0.000 2.765 30 F HA 0.258 4.790 4.527 0.009 0.000 0.302 30 F C 0.080 175.904 175.800 0.039 0.000 1.111 30 F CA -0.476 57.542 58.000 0.031 0.000 1.359 30 F CB 0.134 39.143 39.000 0.016 0.000 1.097 30 F HN -0.091 nan 8.300 nan 0.000 0.577 31 L N -0.817 120.505 121.223 0.163 0.000 2.354 31 L HA 0.424 4.769 4.340 0.009 0.000 0.269 31 L C 0.555 177.484 176.870 0.099 0.000 1.005 31 L CA -1.211 53.705 54.840 0.127 0.000 0.819 31 L CB 1.686 43.824 42.059 0.132 0.000 1.311 31 L HN -0.017 nan 8.230 nan 0.000 0.423 32 S N -0.200 115.544 115.700 0.073 0.000 2.606 32 S HA 0.119 4.595 4.470 0.009 0.000 0.257 32 S C 0.587 175.229 174.600 0.069 0.000 1.327 32 S CA -0.283 57.953 58.200 0.059 0.000 0.984 32 S CB 0.485 63.709 63.200 0.040 0.000 0.941 32 S HN 0.602 nan 8.310 nan 0.000 0.576 33 D N 0.463 120.894 120.400 0.053 0.000 2.117 33 D HA -0.079 4.566 4.640 0.009 0.000 0.197 33 D C 1.841 178.171 176.300 0.050 0.000 0.987 33 D CA 1.488 55.519 54.000 0.052 0.000 0.829 33 D CB -0.486 40.329 40.800 0.025 0.000 0.961 33 D HN 0.797 nan 8.370 nan 0.000 0.460 34 E N 0.568 120.788 120.200 0.034 0.000 2.058 34 E HA -0.199 4.157 4.350 0.009 0.000 0.194 34 E C 1.889 178.504 176.600 0.025 0.000 0.997 34 E CA 1.077 57.492 56.400 0.025 0.000 0.801 34 E CB 0.122 29.831 29.700 0.016 0.000 0.746 34 E HN 0.319 nan 8.360 nan 0.000 0.450 35 E N 0.023 120.240 120.200 0.028 0.000 2.072 35 E HA -0.156 4.199 4.350 0.009 0.000 0.191 35 E C 2.027 178.633 176.600 0.011 0.000 0.985 35 E CA 0.638 57.045 56.400 0.012 0.000 0.801 35 E CB 0.005 29.716 29.700 0.019 0.000 0.750 35 E HN 0.207 nan 8.360 nan 0.000 0.452 36 N N 0.785 119.534 118.700 0.081 0.000 2.120 36 N HA -0.147 4.598 4.740 0.009 0.000 0.188 36 N C 1.937 177.549 175.510 0.170 0.000 1.024 36 N CA 0.706 53.867 53.050 0.185 0.000 0.852 36 N CB -0.170 38.485 38.487 0.280 0.000 1.003 36 N HN 0.097 nan 8.380 nan 0.000 0.424 37 L N 1.955 123.242 121.223 0.107 0.000 2.046 37 L HA -0.116 4.229 4.340 0.009 0.000 0.208 37 L C 2.243 179.139 176.870 0.043 0.000 1.077 37 L CA 1.768 56.656 54.840 0.081 0.000 0.747 37 L CB -0.445 41.642 42.059 0.048 0.000 0.896 37 L HN 0.005 nan 8.230 nan 0.000 0.432 38 K N -1.166 119.238 120.400 0.008 0.000 2.057 38 K HA -0.186 4.139 4.320 0.009 0.000 0.206 38 K C 2.039 178.600 176.600 -0.065 0.000 1.050 38 K CA 1.637 57.911 56.287 -0.023 0.000 0.935 38 K CB -0.223 32.260 32.500 -0.028 0.000 0.715 38 K HN 0.304 nan 8.250 nan 0.000 0.439 39 L N -0.387 120.748 121.223 -0.145 0.000 2.068 39 L HA 0.039 4.384 4.340 0.009 0.000 0.204 39 L C 1.438 178.136 176.870 -0.287 0.000 1.076 39 L CA 1.719 56.368 54.840 -0.319 0.000 0.753 39 L CB -0.264 41.427 42.059 -0.614 0.000 0.910 39 L HN 0.101 nan 8.230 nan 0.000 0.439 40 F N -0.289 119.678 119.950 0.029 0.000 2.746 40 F HA 0.434 4.967 4.527 0.010 0.000 0.297 40 F C 1.900 177.702 175.800 0.003 0.000 1.113 40 F CA 0.199 58.215 58.000 0.026 0.000 1.367 40 F CB -0.891 38.136 39.000 0.045 0.000 1.111 40 F HN 0.233 nan 8.300 nan 0.000 0.590 41 G N 1.401 110.287 108.800 0.143 0.000 2.651 41 G HA2 -0.497 3.468 3.960 0.009 0.000 0.315 41 G HA3 -0.497 3.468 3.960 0.009 0.000 0.315 41 G C 1.427 176.357 174.900 0.051 0.000 1.258 41 G CA 1.764 46.907 45.100 0.071 0.000 1.002 41 G HN 0.345 nan 8.290 nan 0.000 0.551 42 K N -1.165 119.237 120.400 0.002 0.000 2.283 42 K HA 0.061 4.386 4.320 0.009 0.000 0.202 42 K C 2.392 178.921 176.600 -0.119 0.000 1.048 42 K CA 2.008 58.264 56.287 -0.051 0.000 0.948 42 K CB -1.313 31.145 32.500 -0.070 0.000 0.742 42 K HN 0.960 nan 8.250 nan 0.000 0.458 43 C N 2.121 121.356 119.300 -0.109 0.000 2.422 43 C HA 0.071 4.536 4.460 0.009 0.000 0.286 43 C C 2.358 177.326 174.990 -0.037 0.000 1.412 43 C CA 0.912 59.832 59.018 -0.163 0.000 1.786 43 C CB -1.887 25.841 27.740 -0.020 0.000 1.835 43 C HN 0.749 nan 8.230 nan 0.000 0.533 44 N N 1.579 120.298 118.700 0.031 0.000 2.336 44 N HA -0.038 4.707 4.740 0.009 0.000 0.189 44 N C 0.158 175.672 175.510 0.007 0.000 1.113 44 N CA -0.073 53.005 53.050 0.047 0.000 0.858 44 N CB -0.280 38.300 38.487 0.156 0.000 0.970 44 N HN 0.495 nan 8.380 nan 0.000 0.471 45 N N 1.878 120.576 118.700 -0.003 0.000 2.223 45 N HA -0.058 4.687 4.740 0.009 0.000 0.271 45 N C -1.737 173.758 175.510 -0.025 0.000 1.315 45 N CA -0.862 52.182 53.050 -0.010 0.000 0.835 45 N CB 1.058 39.542 38.487 -0.004 0.000 1.066 45 N HN 0.069 nan 8.380 nan 0.000 0.486 46 P HA -0.129 nan 4.420 nan 0.000 0.216 46 P C 0.140 177.396 177.300 -0.073 0.000 1.150 46 P CA 1.268 64.322 63.100 -0.076 0.000 0.837 46 P CB 0.195 31.856 31.700 -0.066 0.000 0.786 47 N N -0.977 117.697 118.700 -0.043 0.000 2.383 47 N HA 0.147 4.893 4.740 0.009 0.000 0.192 47 N C 1.038 176.532 175.510 -0.028 0.000 1.141 47 N CA 0.974 54.002 53.050 -0.037 0.000 0.851 47 N CB 0.141 38.612 38.487 -0.025 0.000 0.976 47 N HN 0.116 nan 8.380 nan 0.000 0.465 48 G N 0.742 109.531 108.800 -0.017 0.000 2.685 48 G HA2 -0.165 3.800 3.960 0.009 0.000 0.387 48 G HA3 -0.165 3.800 3.960 0.009 0.000 0.387 48 G C -0.787 174.153 174.900 0.067 0.000 1.324 48 G CA -0.206 44.888 45.100 -0.010 0.000 0.878 48 G HN 0.515 nan 8.290 nan 0.000 0.527 49 H N -1.530 117.494 119.070 -0.076 0.000 2.984 49 H HA 0.854 5.414 4.556 0.007 0.000 0.277 49 H C 0.208 175.466 175.328 -0.116 0.000 1.502 49 H CA -0.125 55.862 56.048 -0.102 0.000 1.195 49 H CB 1.351 31.040 29.762 -0.122 0.000 1.866 49 H HN 2.140 nan 8.280 nan 0.000 0.594 50 G N -0.763 107.855 108.800 -0.304 0.000 2.682 50 G HA2 0.514 4.479 3.960 0.009 0.000 0.290 50 G HA3 0.514 4.479 3.960 0.009 0.000 0.290 50 G C -1.962 172.495 174.900 -0.739 0.000 1.425 50 G CA -0.650 44.187 45.100 -0.440 0.000 0.807 50 G HN 0.766 nan 8.290 nan 0.000 0.482 51 H N -0.163 118.793 119.070 -0.190 0.000 3.046 51 H HA 0.322 4.885 4.556 0.011 0.000 0.361 51 H C -0.865 174.262 175.328 -0.335 0.000 1.235 51 H CA -0.829 54.999 56.048 -0.367 0.000 1.146 51 H CB 2.093 31.323 29.762 -0.886 0.000 1.859 51 H HN 0.359 nan 8.280 nan 0.000 0.548 52 N N 2.365 120.968 118.700 -0.162 0.000 2.602 52 N HA 0.086 4.831 4.740 0.009 0.000 0.238 52 N C -0.596 174.755 175.510 -0.265 0.000 1.084 52 N CA -0.066 52.880 53.050 -0.173 0.000 0.952 52 N CB 0.027 38.450 38.487 -0.106 0.000 1.244 52 N HN 0.324 nan 8.380 nan 0.000 0.512 53 Y N 1.030 121.050 120.300 -0.466 0.000 2.411 53 Y HA 0.076 4.630 4.550 0.008 0.000 0.333 53 Y C 1.166 176.849 175.900 -0.361 0.000 1.186 53 Y CA 0.321 58.099 58.100 -0.537 0.000 1.381 53 Y CB 0.923 38.714 38.460 -1.116 0.000 1.273 53 Y HN 0.040 nan 8.280 nan 0.000 0.546 54 K N 2.344 122.756 120.400 0.020 0.000 2.221 54 K HA 0.683 5.009 4.320 0.009 0.000 0.258 54 K C -1.470 175.274 176.600 0.240 0.000 0.944 54 K CA -0.900 55.430 56.287 0.073 0.000 0.823 54 K CB 2.137 34.590 32.500 -0.078 0.000 1.113 54 K HN 0.307 nan 8.250 nan 0.000 0.431 55 V N 2.656 122.713 119.914 0.239 0.000 2.531 55 V HA 0.307 4.433 4.120 0.009 0.000 0.301 55 V C -0.542 175.687 176.094 0.224 0.000 1.034 55 V CA -1.023 61.441 62.300 0.273 0.000 0.865 55 V CB 1.822 33.822 31.823 0.295 0.000 0.995 55 V HN 0.449 nan 8.190 nan 0.000 0.424 56 V N 5.339 125.395 119.914 0.236 0.000 2.370 56 V HA 0.452 4.577 4.120 0.009 0.000 0.283 56 V C -0.112 176.078 176.094 0.160 0.000 1.023 56 V CA -0.573 61.840 62.300 0.189 0.000 0.857 56 V CB 1.747 33.699 31.823 0.215 0.000 0.985 56 V HN 0.619 nan 8.190 nan 0.000 0.443 57 V N 4.355 124.347 119.914 0.129 0.000 2.398 57 V HA 0.474 4.600 4.120 0.009 0.000 0.286 57 V C 0.294 176.445 176.094 0.096 0.000 1.026 57 V CA -0.157 62.205 62.300 0.103 0.000 0.868 57 V CB 1.944 33.811 31.823 0.073 0.000 0.982 57 V HN 0.950 nan 8.190 nan 0.000 0.443 58 T N 4.823 119.440 114.554 0.105 0.000 2.792 58 T HA 0.609 4.964 4.350 0.009 0.000 0.280 58 T C -0.249 174.507 174.700 0.092 0.000 0.990 58 T CA -0.427 61.749 62.100 0.128 0.000 0.960 58 T CB 1.574 70.574 68.868 0.220 0.000 0.939 58 T HN 0.656 nan 8.240 nan 0.000 0.439 59 V N 1.233 121.185 119.914 0.063 0.000 2.994 59 V HA 0.835 4.961 4.120 0.009 0.000 0.318 59 V C -0.558 175.583 176.094 0.079 0.000 1.085 59 V CA -1.012 61.303 62.300 0.025 0.000 0.998 59 V CB 1.617 33.453 31.823 0.021 0.000 1.063 59 V HN 1.119 nan 8.190 nan 0.000 0.447 60 H N 0.112 119.186 119.070 0.008 0.000 2.985 60 H HA 0.974 5.535 4.556 0.009 0.000 0.360 60 H C -0.252 175.053 175.328 -0.038 0.000 1.221 60 H CA -0.674 55.340 56.048 -0.056 0.000 1.121 60 H CB 2.308 31.965 29.762 -0.174 0.000 1.854 60 H HN 1.381 nan 8.280 nan 0.000 0.551 61 G N 0.406 109.224 108.800 0.031 0.000 2.343 61 G HA2 0.063 4.028 3.960 0.009 0.000 0.289 61 G HA3 0.063 4.028 3.960 0.009 0.000 0.289 61 G C -1.639 173.227 174.900 -0.057 0.000 1.295 61 G CA -1.006 44.065 45.100 -0.048 0.000 0.869 61 G HN 0.799 nan 8.290 nan 0.000 0.522 62 E N -0.400 119.772 120.200 -0.048 0.000 2.360 62 E HA 0.382 4.737 4.350 0.009 0.000 0.269 62 E C 0.271 176.860 176.600 -0.019 0.000 1.022 62 E CA -0.438 55.939 56.400 -0.038 0.000 0.887 62 E CB 0.542 30.222 29.700 -0.033 0.000 0.990 62 E HN 0.326 nan 8.360 nan 0.000 0.426 63 I N 4.060 124.619 120.570 -0.018 0.000 2.505 63 I HA -0.044 4.131 4.170 0.009 0.000 0.287 63 I C 0.375 176.487 176.117 -0.007 0.000 1.104 63 I CA -0.088 61.207 61.300 -0.009 0.000 1.387 63 I CB 0.287 38.281 38.000 -0.009 0.000 1.404 63 I HN 0.501 nan 8.210 nan 0.000 0.528 64 D N 10.638 131.037 120.400 -0.003 0.000 2.382 64 D HA 0.053 4.698 4.640 0.009 0.000 0.259 64 D C -1.225 175.073 176.300 -0.002 0.000 1.224 64 D CA -2.075 51.924 54.000 -0.002 0.000 0.894 64 D CB 1.270 42.071 40.800 0.002 0.000 1.127 64 D HN 0.285 nan 8.370 nan 0.000 0.487 65 P HA -0.159 nan 4.420 nan 0.000 0.219 65 P C 0.860 178.159 177.300 -0.002 0.000 1.146 65 P CA 0.955 64.052 63.100 -0.004 0.000 0.808 65 P CB 0.265 31.963 31.700 -0.004 0.000 0.779 66 A N 0.498 123.317 122.820 -0.002 0.000 1.874 66 A HA -0.080 4.245 4.320 0.009 0.000 0.214 66 A C 2.250 179.834 177.584 -0.000 0.000 1.189 66 A CA 2.384 54.420 52.037 -0.001 0.000 0.615 66 A CB -1.589 17.411 19.000 -0.001 0.000 0.830 66 A HN 0.366 nan 8.150 nan 0.000 0.443 67 T N -4.612 109.942 114.554 0.001 0.000 3.044 67 T HA 0.389 4.744 4.350 0.009 0.000 0.250 67 T C 1.389 176.090 174.700 0.002 0.000 1.081 67 T CA 1.116 63.217 62.100 0.001 0.000 1.040 67 T CB 0.007 68.877 68.868 0.003 0.000 0.962 67 T HN 1.692 nan 8.240 nan 0.000 0.506 68 G N 1.880 110.681 108.800 0.001 0.000 2.203 68 G HA2 -0.251 3.715 3.960 0.009 0.000 0.263 68 G HA3 -0.251 3.715 3.960 0.009 0.000 0.263 68 G C -0.069 174.833 174.900 0.004 0.000 1.012 68 G CA 0.784 45.885 45.100 0.002 0.000 0.749 68 G HN 0.632 nan 8.290 nan 0.000 0.512 69 M N -1.294 118.310 119.600 0.006 0.000 2.591 69 M HA 0.455 4.940 4.480 0.009 0.000 0.306 69 M C 1.236 177.544 176.300 0.012 0.000 1.190 69 M CA -1.015 54.291 55.300 0.010 0.000 0.889 69 M CB 2.119 34.726 32.600 0.012 0.000 1.728 69 M HN -0.158 nan 8.290 nan 0.000 0.458 70 V N 0.954 120.878 119.914 0.017 0.000 2.535 70 V HA 0.101 4.226 4.120 0.009 0.000 0.246 70 V C 0.409 176.521 176.094 0.031 0.000 1.045 70 V CA 1.299 63.611 62.300 0.021 0.000 1.058 70 V CB 0.170 32.009 31.823 0.027 0.000 0.689 70 V HN 0.853 nan 8.190 nan 0.000 0.461 71 M N -0.108 119.513 119.600 0.035 0.000 2.365 71 M HA 0.396 4.882 4.480 0.009 0.000 0.287 71 M C -1.066 175.255 176.300 0.036 0.000 1.154 71 M CA -0.469 54.859 55.300 0.047 0.000 0.941 71 M CB 1.739 34.378 32.600 0.066 0.000 1.704 71 M HN 0.053 nan 8.290 nan 0.000 0.479 72 N N 3.388 122.105 118.700 0.029 0.000 2.452 72 N HA 0.166 4.911 4.740 0.009 0.000 0.266 72 N C 1.067 176.580 175.510 0.005 0.000 1.209 72 N CA 0.512 53.568 53.050 0.010 0.000 0.929 72 N CB 1.336 39.820 38.487 -0.005 0.000 1.063 72 N HN 0.786 nan 8.380 nan 0.000 0.472 73 L N 4.137 125.362 121.223 0.004 0.000 2.043 73 L HA -0.209 4.136 4.340 0.009 0.000 0.212 73 L C 2.539 179.395 176.870 -0.024 0.000 1.075 73 L CA 2.769 57.610 54.840 0.002 0.000 0.752 73 L CB -2.074 39.988 42.059 0.005 0.000 0.891 73 L HN 0.809 nan 8.230 nan 0.000 0.432 74 A N -0.627 122.169 122.820 -0.040 0.000 1.908 74 A HA -0.279 4.046 4.320 0.009 0.000 0.218 74 A C 2.155 179.659 177.584 -0.133 0.000 1.181 74 A CA 1.674 53.670 52.037 -0.069 0.000 0.627 74 A CB -0.836 18.127 19.000 -0.062 0.000 0.818 74 A HN 0.720 nan 8.150 nan 0.000 0.445 75 D N -0.418 119.886 120.400 -0.161 0.000 2.097 75 D HA -0.124 4.522 4.640 0.009 0.000 0.197 75 D C 1.877 177.942 176.300 -0.392 0.000 0.984 75 D CA 1.208 54.990 54.000 -0.364 0.000 0.826 75 D CB -0.518 40.133 40.800 -0.249 0.000 0.973 75 D HN 0.301 nan 8.370 nan 0.000 0.460 76 L N 1.712 122.895 121.223 -0.067 0.000 2.013 76 L HA -0.189 4.156 4.340 0.009 0.000 0.212 76 L C 2.184 179.069 176.870 0.025 0.000 1.073 76 L CA 1.814 56.706 54.840 0.086 0.000 0.753 76 L CB -0.654 41.454 42.059 0.083 0.000 0.890 76 L HN -0.085 nan 8.230 nan 0.000 0.432 77 K N -0.960 119.424 120.400 -0.028 0.000 2.057 77 K HA -0.202 4.124 4.320 0.009 0.000 0.207 77 K C 2.257 178.826 176.600 -0.050 0.000 1.049 77 K CA 1.729 58.004 56.287 -0.020 0.000 0.931 77 K CB 0.013 32.500 32.500 -0.023 0.000 0.714 77 K HN 0.139 nan 8.250 nan 0.000 0.440 78 K N -0.251 120.064 120.400 -0.142 0.000 2.063 78 K HA -0.143 4.182 4.320 0.009 0.000 0.208 78 K C 2.144 178.686 176.600 -0.097 0.000 1.048 78 K CA 1.720 57.907 56.287 -0.168 0.000 0.928 78 K CB -0.703 31.630 32.500 -0.280 0.000 0.713 78 K HN 0.375 nan 8.250 nan 0.000 0.442 79 Y N 0.293 120.576 120.300 -0.028 0.000 2.242 79 Y HA 0.015 4.570 4.550 0.008 0.000 0.291 79 Y C 2.290 178.162 175.900 -0.046 0.000 1.137 79 Y CA 1.122 59.195 58.100 -0.044 0.000 1.181 79 Y CB -0.557 37.870 38.460 -0.055 0.000 0.989 79 Y HN 0.085 nan 8.280 nan 0.000 0.527 80 M N -0.693 118.982 119.600 0.125 0.000 2.200 80 M HA -0.162 4.323 4.480 0.009 0.000 0.265 80 M C 2.131 178.454 176.300 0.039 0.000 1.066 80 M CA 1.683 57.024 55.300 0.068 0.000 1.127 80 M CB -0.225 32.418 32.600 0.071 0.000 1.379 80 M HN 0.106 nan 8.290 nan 0.000 0.420 81 E N 1.038 121.255 120.200 0.029 0.000 2.077 81 E HA -0.242 4.114 4.350 0.009 0.000 0.193 81 E C 1.763 178.368 176.600 0.008 0.000 0.989 81 E CA 1.680 58.090 56.400 0.016 0.000 0.800 81 E CB -0.050 29.653 29.700 0.004 0.000 0.746 81 E HN 0.511 nan 8.360 nan 0.000 0.452 82 E N -1.135 119.074 120.200 0.015 0.000 2.158 82 E HA -0.058 4.297 4.350 0.009 0.000 0.191 82 E C 1.619 178.211 176.600 -0.014 0.000 0.982 82 E CA 0.835 57.240 56.400 0.008 0.000 0.823 82 E CB -0.106 29.612 29.700 0.031 0.000 0.766 82 E HN 0.322 nan 8.360 nan 0.000 0.468 83 A N -0.189 122.618 122.820 -0.020 0.000 2.147 83 A HA 0.168 4.493 4.320 0.009 0.000 0.211 83 A C 1.634 179.168 177.584 -0.083 0.000 1.160 83 A CA 0.331 52.321 52.037 -0.077 0.000 0.781 83 A CB 0.184 19.127 19.000 -0.095 0.000 0.842 83 A HN 0.265 nan 8.150 nan 0.000 0.475 84 I N -2.488 118.045 120.570 -0.061 0.000 3.669 84 I HA 0.046 4.221 4.170 0.009 0.000 0.255 84 I C 2.067 178.075 176.117 -0.181 0.000 1.144 84 I CA 0.067 61.295 61.300 -0.121 0.000 1.447 84 I CB -0.228 37.738 38.000 -0.057 0.000 1.622 84 I HN 0.027 nan 8.210 nan 0.000 0.435 85 M N 0.919 120.474 119.600 -0.074 0.000 2.059 85 M HA -0.176 4.309 4.480 0.009 0.000 0.259 85 M C 2.283 178.564 176.300 -0.031 0.000 1.072 85 M CA 1.981 57.260 55.300 -0.036 0.000 1.117 85 M CB -1.335 31.285 32.600 0.033 0.000 1.320 85 M HN 0.253 nan 8.290 nan 0.000 0.408 86 Q N -0.215 119.576 119.800 -0.015 0.000 2.077 86 Q HA -0.163 4.182 4.340 0.009 0.000 0.206 86 Q C -0.487 175.510 176.000 -0.004 0.000 0.989 86 Q CA 1.832 57.635 55.803 -0.001 0.000 0.853 86 Q CB -1.134 27.605 28.738 0.002 0.000 0.907 86 Q HN 0.445 nan 8.270 nan 0.000 0.418 87 P HA -0.045 nan 4.420 nan 0.000 0.230 87 P C 0.873 178.151 177.300 -0.037 0.000 1.168 87 P CA 1.094 64.202 63.100 0.014 0.000 0.793 87 P CB 0.232 31.986 31.700 0.090 0.000 0.851 88 L N -1.350 119.779 121.223 -0.156 0.000 2.609 88 L HA 0.260 4.605 4.340 0.009 0.000 0.230 88 L C 0.772 177.549 176.870 -0.155 0.000 1.064 88 L CA -0.114 54.544 54.840 -0.304 0.000 0.873 88 L CB -0.214 41.337 42.059 -0.846 0.000 1.139 88 L HN -0.120 nan 8.230 nan 0.000 0.490 89 D N -0.220 120.150 120.400 -0.050 0.000 2.351 89 D HA 0.110 4.755 4.640 0.009 0.000 0.251 89 D C -0.014 176.433 176.300 0.244 0.000 1.137 89 D CA 0.022 54.123 54.000 0.169 0.000 0.879 89 D CB 0.277 41.213 40.800 0.226 0.000 1.181 89 D HN 0.134 nan 8.370 nan 0.000 0.448 90 H N 1.273 120.425 119.070 0.138 0.000 2.770 90 H HA -0.147 4.409 4.556 0.001 0.000 0.309 90 H C -0.582 174.786 175.328 0.067 0.000 1.206 90 H CA 0.929 57.032 56.048 0.092 0.000 1.147 90 H CB -0.665 29.136 29.762 0.066 0.000 1.422 90 H HN 0.229 nan 8.280 nan 0.000 0.420 91 K N 0.603 121.068 120.400 0.110 0.000 2.340 91 K HA 0.391 4.716 4.320 0.009 0.000 0.244 91 K C 0.173 176.801 176.600 0.047 0.000 0.973 91 K CA -1.072 55.258 56.287 0.071 0.000 0.828 91 K CB 1.521 34.047 32.500 0.044 0.000 1.226 91 K HN 0.137 nan 8.250 nan 0.000 0.437 92 N N 2.610 121.331 118.700 0.035 0.000 2.420 92 N HA 0.133 4.878 4.740 0.009 0.000 0.249 92 N C 0.962 176.480 175.510 0.013 0.000 1.033 92 N CA -0.032 53.031 53.050 0.022 0.000 0.944 92 N CB 0.542 39.042 38.487 0.022 0.000 1.113 92 N HN 0.508 nan 8.380 nan 0.000 0.502 93 L N 2.109 123.318 121.223 -0.024 0.000 2.012 93 L HA -0.173 4.173 4.340 0.009 0.000 0.210 93 L C 1.316 178.192 176.870 0.009 0.000 1.073 93 L CA 1.223 56.007 54.840 -0.094 0.000 0.748 93 L CB -0.158 41.688 42.059 -0.354 0.000 0.891 93 L HN 0.517 nan 8.230 nan 0.000 0.431 94 D N -0.511 119.905 120.400 0.028 0.000 2.269 94 D HA -0.109 4.536 4.640 0.009 0.000 0.208 94 D C 2.128 178.493 176.300 0.108 0.000 0.963 94 D CA 1.246 55.310 54.000 0.106 0.000 0.864 94 D CB 0.168 41.049 40.800 0.135 0.000 0.936 94 D HN 0.471 nan 8.370 nan 0.000 0.505 95 M N -0.212 119.431 119.600 0.072 0.000 2.571 95 M HA 0.050 4.536 4.480 0.009 0.000 0.259 95 M C 0.774 177.108 176.300 0.056 0.000 1.205 95 M CA 0.418 55.753 55.300 0.059 0.000 1.138 95 M CB 0.712 33.334 32.600 0.038 0.000 1.329 95 M HN -0.246 nan 8.290 nan 0.000 0.503 96 D N 0.270 120.704 120.400 0.058 0.000 2.392 96 D HA 0.130 4.775 4.640 0.009 0.000 0.206 96 D C 0.177 176.517 176.300 0.066 0.000 1.046 96 D CA 0.616 54.648 54.000 0.053 0.000 0.865 96 D CB 1.232 42.059 40.800 0.045 0.000 0.969 96 D HN 0.093 nan 8.370 nan 0.000 0.509 97 V N 2.907 122.878 119.914 0.095 0.000 2.294 97 V HA 0.146 4.271 4.120 0.009 0.000 0.272 97 V C -1.584 174.588 176.094 0.129 0.000 1.027 97 V CA -1.295 61.074 62.300 0.115 0.000 0.823 97 V CB 1.733 33.644 31.823 0.146 0.000 1.030 97 V HN -0.175 nan 8.190 nan 0.000 0.457 98 P HA -0.230 nan 4.420 nan 0.000 0.217 98 P C 1.513 178.845 177.300 0.053 0.000 1.151 98 P CA 1.417 64.560 63.100 0.073 0.000 0.849 98 P CB 0.097 31.839 31.700 0.069 0.000 0.787 99 Y N -0.736 119.495 120.300 -0.114 0.000 2.193 99 Y HA -0.212 4.343 4.550 0.008 0.000 0.285 99 Y C 1.500 177.162 175.900 -0.397 0.000 1.166 99 Y CA 1.517 59.448 58.100 -0.281 0.000 1.181 99 Y CB -0.704 37.505 38.460 -0.417 0.000 0.976 99 Y HN -0.151 nan 8.280 nan 0.000 0.520 100 F N -0.567 119.370 119.950 -0.022 0.000 2.731 100 F HA 0.238 4.772 4.527 0.011 0.000 0.304 100 F C 2.032 177.775 175.800 -0.096 0.000 1.133 100 F CA 0.304 58.244 58.000 -0.100 0.000 1.380 100 F CB -0.699 38.272 39.000 -0.048 0.000 1.079 100 F HN 0.124 nan 8.300 nan 0.000 0.550 101 A N -0.357 122.478 122.820 0.025 0.000 1.902 101 A HA -0.141 4.184 4.320 0.009 0.000 0.217 101 A C 1.545 179.104 177.584 -0.043 0.000 1.181 101 A CA 1.874 53.921 52.037 0.017 0.000 0.623 101 A CB -0.273 18.730 19.000 0.004 0.000 0.818 101 A HN 0.210 nan 8.150 nan 0.000 0.443 102 D N -1.103 119.227 120.400 -0.117 0.000 2.571 102 D HA 0.331 4.976 4.640 0.009 0.000 0.239 102 D C -0.843 175.360 176.300 -0.161 0.000 1.267 102 D CA 0.211 54.129 54.000 -0.137 0.000 0.823 102 D CB 1.040 41.773 40.800 -0.111 0.000 1.056 102 D HN 0.093 nan 8.370 nan 0.000 0.494 103 V N 1.173 120.985 119.914 -0.170 0.000 2.638 103 V HA 0.244 4.369 4.120 0.009 0.000 0.306 103 V C 0.368 176.497 176.094 0.057 0.000 1.052 103 V CA -0.970 61.262 62.300 -0.114 0.000 0.885 103 V CB 2.718 34.332 31.823 -0.350 0.000 0.999 103 V HN -0.195 nan 8.190 nan 0.000 0.424 104 V N 3.828 123.760 119.914 0.030 0.000 2.585 104 V HA 0.071 4.197 4.120 0.009 0.000 0.296 104 V C 1.224 177.387 176.094 0.115 0.000 1.035 104 V CA 0.401 62.693 62.300 -0.015 0.000 1.084 104 V CB 1.399 33.225 31.823 0.005 0.000 0.953 104 V HN 1.091 nan 8.190 nan 0.000 0.483 105 S N 2.124 117.828 115.700 0.006 0.000 3.122 105 S HA 0.086 4.561 4.470 0.009 0.000 0.249 105 S C 0.650 175.281 174.600 0.050 0.000 1.334 105 S CA -0.280 57.842 58.200 -0.131 0.000 1.251 105 S CB -1.024 61.960 63.200 -0.359 0.000 1.034 105 S HN 0.955 nan 8.310 nan 0.000 0.478 106 T N -1.402 113.215 114.554 0.106 0.000 2.802 106 T HA 0.153 4.508 4.350 0.009 0.000 0.305 106 T C 1.395 176.175 174.700 0.132 0.000 1.053 106 T CA -0.113 62.077 62.100 0.150 0.000 1.058 106 T CB 0.285 69.246 68.868 0.153 0.000 0.988 106 T HN 0.265 nan 8.240 nan 0.000 0.539 107 T N 1.151 115.787 114.554 0.137 0.000 2.788 107 T HA -0.102 4.253 4.350 0.009 0.000 0.268 107 T C 1.805 176.567 174.700 0.104 0.000 1.044 107 T CA 1.707 63.882 62.100 0.125 0.000 1.139 107 T CB -0.414 68.517 68.868 0.104 0.000 0.867 107 T HN 0.749 nan 8.240 nan 0.000 0.454 108 E N 1.469 121.721 120.200 0.088 0.000 2.070 108 E HA -0.123 4.232 4.350 0.009 0.000 0.197 108 E C 2.264 178.893 176.600 0.048 0.000 1.004 108 E CA 1.121 57.551 56.400 0.051 0.000 0.805 108 E CB -0.208 29.518 29.700 0.042 0.000 0.744 108 E HN 0.320 nan 8.360 nan 0.000 0.451 109 N N -0.239 118.540 118.700 0.131 0.000 2.331 109 N HA -0.069 4.676 4.740 0.009 0.000 0.180 109 N C 1.685 177.417 175.510 0.370 0.000 1.019 109 N CA 0.556 53.747 53.050 0.235 0.000 0.881 109 N CB -0.019 38.675 38.487 0.346 0.000 0.972 109 N HN 0.021 nan 8.380 nan 0.000 0.435 110 V N 1.396 121.490 119.914 0.300 0.000 2.358 110 V HA -0.169 3.956 4.120 0.009 0.000 0.246 110 V C 2.391 178.635 176.094 0.251 0.000 1.047 110 V CA 1.740 64.216 62.300 0.295 0.000 1.035 110 V CB -0.880 30.969 31.823 0.043 0.000 0.658 110 V HN 0.261 nan 8.190 nan 0.000 0.452 111 A N -0.144 122.771 122.820 0.159 0.000 1.902 111 A HA -0.155 4.170 4.320 0.009 0.000 0.217 111 A C 2.389 180.034 177.584 0.101 0.000 1.181 111 A CA 2.088 54.214 52.037 0.148 0.000 0.623 111 A CB -0.676 18.396 19.000 0.121 0.000 0.818 111 A HN 0.335 nan 8.150 nan 0.000 0.443 112 V N -1.282 118.571 119.914 -0.101 0.000 2.295 112 V HA -0.291 3.834 4.120 0.009 0.000 0.246 112 V C 2.371 178.467 176.094 0.003 0.000 1.049 112 V CA 2.104 64.235 62.300 -0.282 0.000 1.024 112 V CB -1.129 30.438 31.823 -0.426 0.000 0.648 112 V HN 0.726 nan 8.190 nan 0.000 0.447 113 Y N 0.621 120.861 120.300 -0.100 0.000 2.128 113 Y HA -0.270 4.286 4.550 0.009 0.000 0.284 113 Y C 2.251 178.064 175.900 -0.144 0.000 1.154 113 Y CA 1.937 59.859 58.100 -0.297 0.000 1.149 113 Y CB -0.237 38.009 38.460 -0.357 0.000 0.976 113 Y HN 0.184 nan 8.280 nan 0.000 0.505 114 I N -0.766 119.819 120.570 0.025 0.000 2.202 114 I HA -0.320 3.855 4.170 0.009 0.000 0.242 114 I C 2.506 178.609 176.117 -0.024 0.000 1.091 114 I CA 1.357 62.637 61.300 -0.034 0.000 1.368 114 I CB -0.705 37.371 38.000 0.127 0.000 1.058 114 I HN 0.527 nan 8.210 nan 0.000 0.410 115 W N 2.664 123.936 121.300 -0.047 0.000 2.317 115 W HA -0.273 4.392 4.660 0.008 0.000 0.318 115 W C 2.002 178.472 176.519 -0.082 0.000 1.227 115 W CA 2.024 59.375 57.345 0.010 0.000 1.269 115 W CB -0.483 29.119 29.460 0.236 0.000 1.155 115 W HN 0.219 nan 8.180 nan 0.000 0.484 116 D N 0.083 120.560 120.400 0.129 0.000 2.117 116 D HA -0.189 4.456 4.640 0.009 0.000 0.197 116 D C 1.724 177.886 176.300 -0.230 0.000 0.987 116 D CA 1.407 55.394 54.000 -0.021 0.000 0.829 116 D CB -0.798 39.956 40.800 -0.077 0.000 0.961 116 D HN 0.127 nan 8.370 nan 0.000 0.460 117 N N 0.261 118.733 118.700 -0.379 0.000 2.166 117 N HA -0.069 4.676 4.740 0.009 0.000 0.186 117 N C 1.942 177.286 175.510 -0.277 0.000 1.019 117 N CA 0.398 53.219 53.050 -0.381 0.000 0.856 117 N CB -0.341 37.840 38.487 -0.510 0.000 0.993 117 N HN 0.215 nan 8.380 nan 0.000 0.426 118 L N 0.574 121.626 121.223 -0.284 0.000 2.141 118 L HA -0.088 4.258 4.340 0.009 0.000 0.209 118 L C 2.063 178.718 176.870 -0.358 0.000 1.094 118 L CA 0.832 55.493 54.840 -0.297 0.000 0.763 118 L CB -0.183 41.692 42.059 -0.305 0.000 0.908 118 L HN 0.149 nan 8.230 nan 0.000 0.437 119 Q N 0.042 119.618 119.800 -0.374 0.000 2.369 119 Q HA -0.125 4.220 4.340 0.009 0.000 0.206 119 Q C 1.896 177.760 176.000 -0.227 0.000 0.963 119 Q CA 0.859 56.462 55.803 -0.333 0.000 0.894 119 Q CB 0.070 28.633 28.738 -0.292 0.000 0.965 119 Q HN 0.503 nan 8.270 nan 0.000 0.475 120 K N 0.317 120.598 120.400 -0.200 0.000 2.365 120 K HA -0.045 4.280 4.320 0.009 0.000 0.199 120 K C 1.822 178.332 176.600 -0.151 0.000 1.045 120 K CA 1.111 57.310 56.287 -0.146 0.000 0.962 120 K CB 0.406 32.830 32.500 -0.128 0.000 0.759 120 K HN 0.125 nan 8.250 nan 0.000 0.469 121 V N -2.886 116.897 119.914 -0.217 0.000 3.497 121 V HA 0.225 4.350 4.120 0.009 0.000 0.272 121 V C 0.565 176.353 176.094 -0.510 0.000 1.474 121 V CA -0.422 61.732 62.300 -0.242 0.000 1.025 121 V CB -0.143 31.611 31.823 -0.115 0.000 0.820 121 V HN -0.045 nan 8.190 nan 0.000 0.437 122 L N 1.958 122.847 121.223 -0.557 0.000 2.436 122 L HA 0.463 4.809 4.340 0.009 0.000 0.265 122 L C -1.974 174.688 176.870 -0.347 0.000 1.168 122 L CA -1.593 52.868 54.840 -0.631 0.000 0.815 122 L CB 0.385 42.143 42.059 -0.502 0.000 1.109 122 L HN 0.093 nan 8.230 nan 0.000 0.462 123 P HA 0.047 nan 4.420 nan 0.000 0.270 123 P C -0.637 176.592 177.300 -0.119 0.000 1.223 123 P CA -0.445 62.578 63.100 -0.129 0.000 0.785 123 P CB 0.410 32.070 31.700 -0.067 0.000 0.923 124 V N 1.583 121.452 119.914 -0.075 0.000 2.673 124 V HA 0.252 4.377 4.120 0.009 0.000 0.303 124 V C 1.615 177.696 176.094 -0.022 0.000 1.046 124 V CA 1.795 64.064 62.300 -0.052 0.000 1.126 124 V CB -0.366 31.441 31.823 -0.026 0.000 0.934 124 V HN 1.040 nan 8.190 nan 0.000 0.487 125 G N 3.388 112.186 108.800 -0.002 0.000 2.143 125 G HA2 -0.202 3.763 3.960 0.009 0.000 0.249 125 G HA3 -0.202 3.763 3.960 0.009 0.000 0.249 125 G C 0.333 175.310 174.900 0.130 0.000 0.981 125 G CA 0.217 45.362 45.100 0.074 0.000 0.665 125 G HN 0.683 nan 8.290 nan 0.000 0.528 126 V N -0.457 119.472 119.914 0.025 0.000 3.048 126 V HA 0.369 4.494 4.120 0.009 0.000 0.241 126 V C 1.298 177.337 176.094 -0.093 0.000 1.129 126 V CA 0.832 63.155 62.300 0.038 0.000 1.128 126 V CB 0.246 32.054 31.823 -0.024 0.000 0.849 126 V HN 0.396 nan 8.190 nan 0.000 0.475 127 L N -0.119 120.970 121.223 -0.223 0.000 2.418 127 L HA 0.135 4.480 4.340 0.009 0.000 0.274 127 L C 0.514 177.211 176.870 -0.288 0.000 1.135 127 L CA 0.640 55.263 54.840 -0.362 0.000 0.870 127 L CB 0.434 42.066 42.059 -0.713 0.000 1.154 127 L HN 0.333 nan 8.230 nan 0.000 0.462 128 Y N 5.065 125.161 120.300 -0.340 0.000 2.609 128 Y HA 0.370 4.925 4.550 0.009 0.000 0.281 128 Y C 0.381 176.347 175.900 0.109 0.000 1.132 128 Y CA 0.237 58.183 58.100 -0.256 0.000 1.264 128 Y CB 0.450 38.672 38.460 -0.398 0.000 1.325 128 Y HN 0.610 nan 8.280 nan 0.000 0.514 129 K N 0.688 121.127 120.400 0.065 0.000 2.557 129 K HA 0.526 4.851 4.320 0.009 0.000 0.257 129 K C -2.328 174.386 176.600 0.190 0.000 0.933 129 K CA -0.639 55.683 56.287 0.058 0.000 0.820 129 K CB 2.176 34.620 32.500 -0.094 0.000 1.330 129 K HN -0.176 nan 8.250 nan 0.000 0.432 130 V N 4.045 124.122 119.914 0.270 0.000 2.444 130 V HA 0.408 4.533 4.120 0.009 0.000 0.294 130 V C -0.628 175.577 176.094 0.185 0.000 1.022 130 V CA -0.711 61.743 62.300 0.257 0.000 0.850 130 V CB 1.624 33.673 31.823 0.375 0.000 0.992 130 V HN 0.661 nan 8.190 nan 0.000 0.426 131 K N 4.217 124.708 120.400 0.152 0.000 2.323 131 K HA 0.767 5.092 4.320 0.009 0.000 0.259 131 K C -1.700 174.977 176.600 0.129 0.000 0.947 131 K CA -0.469 55.873 56.287 0.090 0.000 0.819 131 K CB 2.013 34.550 32.500 0.061 0.000 1.109 131 K HN 0.470 nan 8.250 nan 0.000 0.429 132 V N 5.153 125.111 119.914 0.073 0.000 2.444 132 V HA 0.313 4.438 4.120 0.009 0.000 0.294 132 V C -1.296 174.839 176.094 0.068 0.000 1.022 132 V CA -0.866 61.530 62.300 0.160 0.000 0.850 132 V CB 1.029 32.967 31.823 0.191 0.000 0.992 132 V HN 0.641 nan 8.190 nan 0.000 0.426 133 Y N 2.439 122.774 120.300 0.059 0.000 2.404 133 Y HA 0.291 4.847 4.550 0.009 0.000 0.344 133 Y C 1.301 177.137 175.900 -0.107 0.000 0.970 133 Y CA -0.402 57.689 58.100 -0.015 0.000 1.180 133 Y CB 1.252 39.695 38.460 -0.028 0.000 1.138 133 Y HN 0.758 nan 8.280 nan 0.000 0.510 134 E N 1.659 121.812 120.200 -0.078 0.000 2.107 134 E HA -0.074 4.281 4.350 0.009 0.000 0.191 134 E C 0.422 176.719 176.600 -0.504 0.000 0.982 134 E CA 1.203 57.311 56.400 -0.488 0.000 0.809 134 E CB 0.471 29.898 29.700 -0.456 0.000 0.756 134 E HN 0.741 nan 8.360 nan 0.000 0.459 135 T N -3.116 111.323 114.554 -0.192 0.000 2.778 135 T HA 0.156 4.511 4.350 0.009 0.000 0.293 135 T C 0.267 174.992 174.700 0.041 0.000 1.144 135 T CA -0.560 61.489 62.100 -0.085 0.000 1.010 135 T CB 1.029 69.866 68.868 -0.051 0.000 1.325 135 T HN -0.239 nan 8.240 nan 0.000 0.515 136 D N 0.601 121.019 120.400 0.031 0.000 2.182 136 D HA -0.064 4.582 4.640 0.009 0.000 0.201 136 D C 1.225 177.608 176.300 0.139 0.000 0.986 136 D CA 1.207 55.249 54.000 0.070 0.000 0.847 136 D CB -0.076 40.732 40.800 0.014 0.000 0.942 136 D HN 0.482 nan 8.370 nan 0.000 0.467 137 N N 0.238 118.985 118.700 0.078 0.000 2.205 137 N HA 0.016 4.762 4.740 0.009 0.000 0.201 137 N C -0.551 174.976 175.510 0.028 0.000 1.128 137 N CA 0.012 53.095 53.050 0.055 0.000 0.867 137 N CB 0.543 39.047 38.487 0.029 0.000 0.996 137 N HN 0.047 nan 8.380 nan 0.000 0.503 138 N N 0.896 119.604 118.700 0.014 0.000 2.491 138 N HA 0.431 5.176 4.740 0.009 0.000 0.274 138 N C -0.843 174.628 175.510 -0.065 0.000 1.023 138 N CA -0.175 52.859 53.050 -0.026 0.000 0.902 138 N CB 1.914 40.376 38.487 -0.041 0.000 1.267 138 N HN -0.008 nan 8.380 nan 0.000 0.503 139 I N 0.948 121.449 120.570 -0.114 0.000 2.608 139 I HA 0.526 4.701 4.170 0.009 0.000 0.295 139 I C -0.558 175.477 176.117 -0.137 0.000 1.049 139 I CA -1.128 60.031 61.300 -0.235 0.000 1.063 139 I CB 2.435 40.195 38.000 -0.401 0.000 1.248 139 I HN -0.055 nan 8.210 nan 0.000 0.424 140 V N 5.741 125.587 119.914 -0.113 0.000 2.604 140 V HA 0.501 4.626 4.120 0.009 0.000 0.305 140 V C -0.458 175.619 176.094 -0.030 0.000 1.043 140 V CA -0.701 61.575 62.300 -0.040 0.000 0.888 140 V CB 2.534 34.367 31.823 0.017 0.000 0.995 140 V HN 0.403 nan 8.190 nan 0.000 0.429 141 V N 4.529 124.439 119.914 -0.007 0.000 2.487 141 V HA 0.488 4.614 4.120 0.009 0.000 0.298 141 V C -1.316 174.815 176.094 0.061 0.000 1.028 141 V CA -0.703 61.603 62.300 0.011 0.000 0.860 141 V CB 1.756 33.559 31.823 -0.033 0.000 0.991 141 V HN 0.768 nan 8.190 nan 0.000 0.427 142 Y N 3.992 124.240 120.300 -0.087 0.000 2.409 142 Y HA 0.533 5.089 4.550 0.009 0.000 0.343 142 Y C 0.490 176.199 175.900 -0.318 0.000 0.973 142 Y CA -1.054 56.927 58.100 -0.198 0.000 1.064 142 Y CB 2.161 40.519 38.460 -0.171 0.000 1.207 142 Y HN 0.604 nan 8.280 nan 0.000 0.452 143 K N 3.495 123.209 120.400 -1.144 0.000 2.592 143 K HA 0.322 4.647 4.320 0.009 0.000 0.203 143 K C 0.640 176.246 176.600 -1.657 0.000 1.070 143 K CA 0.375 56.011 56.287 -1.085 0.000 1.062 143 K CB 0.839 32.966 32.500 -0.622 0.000 0.814 143 K HN 0.997 nan 8.250 nan 0.000 0.502 144 G N 1.731 108.776 108.800 -2.925 0.000 2.147 144 G HA2 -0.288 3.678 3.960 0.009 0.000 0.244 144 G HA3 -0.288 3.678 3.960 0.009 0.000 0.244 144 G C -0.206 174.194 174.900 -0.833 0.000 1.005 144 G CA 0.294 44.219 45.100 -1.959 0.000 0.713 144 G HN 0.400 nan 8.290 nan 0.000 0.515 145 E N 0.000 119.764 120.200 -0.727 0.000 2.725 145 E HA 0.000 4.355 4.350 0.009 0.000 0.291 145 E CA 0.000 56.229 56.400 -0.285 0.000 0.976 145 E CB 0.000 29.559 29.700 -0.234 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440