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 1sql_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR NT 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.951 174.900 0.086 0.000 0.946 1 G CA 0.000 45.203 45.100 0.172 0.000 0.502 2 D N 0.355 120.780 120.400 0.042 0.000 2.352 2 D HA 0.493 5.132 4.640 -0.003 0.000 0.238 2 D C 0.479 176.712 176.300 -0.112 0.000 1.286 2 D CA 0.499 54.480 54.000 -0.032 0.000 0.923 2 D CB 0.743 41.540 40.800 -0.006 0.000 1.146 2 D HN 0.726 nan 8.370 nan 0.000 0.471 3 K N -1.095 119.210 120.400 -0.158 0.000 2.598 3 K HA 0.363 4.682 4.320 -0.003 0.000 0.271 3 K C -1.697 174.821 176.600 -0.138 0.000 0.947 3 K CA -0.916 55.241 56.287 -0.217 0.000 0.854 3 K CB 0.689 32.858 32.500 -0.551 0.000 1.401 3 K HN 0.025 nan 8.250 nan 0.000 0.415 4 L N 2.488 123.660 121.223 -0.085 0.000 2.350 4 L HA 0.456 4.794 4.340 -0.003 0.000 0.275 4 L C -0.053 176.785 176.870 -0.053 0.000 1.099 4 L CA -0.708 54.117 54.840 -0.024 0.000 0.808 4 L CB 0.727 42.800 42.059 0.022 0.000 1.149 4 L HN 0.650 nan 8.230 nan 0.000 0.442 5 I N 4.339 124.885 120.570 -0.040 0.000 2.433 5 I HA 0.366 4.535 4.170 -0.003 0.000 0.292 5 I C -0.562 175.526 176.117 -0.048 0.000 1.001 5 I CA -0.643 60.621 61.300 -0.060 0.000 1.119 5 I CB 1.822 39.772 38.000 -0.083 0.000 1.289 5 I HN 0.302 nan 8.210 nan 0.000 0.438 6 L N 6.181 127.395 121.223 -0.015 0.000 2.377 6 L HA 0.410 4.749 4.340 -0.003 0.000 0.270 6 L C -0.211 176.658 176.870 -0.001 0.000 0.991 6 L CA -0.360 54.484 54.840 0.007 0.000 0.851 6 L CB 1.324 43.440 42.059 0.095 0.000 1.218 6 L HN 0.386 nan 8.230 nan 0.000 0.420 7 K N 1.950 122.329 120.400 -0.035 0.000 2.244 7 K HA 0.714 5.033 4.320 -0.003 0.000 0.260 7 K C 0.803 177.371 176.600 -0.054 0.000 0.951 7 K CA 0.098 56.360 56.287 -0.041 0.000 0.826 7 K CB 1.573 34.042 32.500 -0.051 0.000 1.108 7 K HN 0.584 nan 8.250 nan 0.000 0.433 8 G N 3.430 112.193 108.800 -0.063 0.000 2.305 8 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.287 8 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.287 8 G C -0.503 174.323 174.900 -0.123 0.000 1.036 8 G CA 0.143 45.188 45.100 -0.092 0.000 0.887 8 G HN 0.412 nan 8.290 nan 0.000 0.505 9 L N 0.186 121.333 121.223 -0.127 0.000 2.477 9 L HA 0.304 4.642 4.340 -0.003 0.000 0.272 9 L C 0.948 177.520 176.870 -0.496 0.000 1.157 9 L CA 0.838 55.511 54.840 -0.278 0.000 0.889 9 L CB 0.636 42.591 42.059 -0.174 0.000 1.158 9 L HN 0.219 nan 8.230 nan 0.000 0.473 10 K N 4.477 124.536 120.400 -0.569 0.000 2.235 10 K HA 0.595 4.913 4.320 -0.003 0.000 0.266 10 K C -1.238 175.048 176.600 -0.524 0.000 0.980 10 K CA -0.415 55.629 56.287 -0.404 0.000 0.849 10 K CB 1.270 33.666 32.500 -0.172 0.000 1.098 10 K HN 0.172 nan 8.250 nan 0.000 0.445 11 F N 1.120 121.146 119.950 0.125 0.000 2.599 11 F HA 0.281 4.811 4.527 0.004 0.000 0.311 11 F C -0.603 175.317 175.800 0.199 0.000 1.076 11 F CA -1.107 56.981 58.000 0.147 0.000 0.937 11 F CB 0.994 40.052 39.000 0.096 0.000 1.282 11 F HN 0.353 nan 8.300 nan 0.000 0.460 12 Y N 1.083 121.556 120.300 0.289 0.000 2.335 12 Y HA 0.691 5.238 4.550 -0.005 0.000 0.339 12 Y C 0.032 175.979 175.900 0.078 0.000 0.987 12 Y CA -0.483 57.696 58.100 0.131 0.000 1.140 12 Y CB 0.972 39.441 38.460 0.016 0.000 1.173 12 Y HN 0.671 nan 8.280 nan 0.000 0.486 13 G N 3.304 112.048 108.800 -0.093 0.000 2.798 13 G HA2 0.421 4.379 3.960 -0.003 0.000 0.286 13 G HA3 0.421 4.379 3.960 -0.003 0.000 0.286 13 G C -1.437 173.172 174.900 -0.484 0.000 1.389 13 G CA -0.791 44.203 45.100 -0.176 0.000 0.894 13 G HN 0.453 nan 8.290 nan 0.000 0.488 14 F N 0.577 120.414 119.950 -0.189 0.000 2.791 14 F HA 0.340 4.867 4.527 0.000 0.000 0.308 14 F C 0.897 176.639 175.800 -0.097 0.000 1.138 14 F CA -0.753 57.203 58.000 -0.073 0.000 1.294 14 F CB -0.054 38.919 39.000 -0.046 0.000 0.975 14 F HN 0.179 nan 8.300 nan 0.000 0.512 15 H N 0.682 119.869 119.070 0.195 0.000 2.679 15 H HA 0.655 5.209 4.556 -0.004 0.000 0.369 15 H C 0.792 176.246 175.328 0.211 0.000 1.178 15 H CA 0.476 56.592 56.048 0.113 0.000 1.419 15 H CB 1.034 30.711 29.762 -0.142 0.000 1.458 15 H HN 0.396 nan 8.280 nan 0.000 0.605 16 G N -1.344 107.616 108.800 0.265 0.000 2.333 16 G HA2 0.241 4.199 3.960 -0.003 0.000 0.330 16 G HA3 0.241 4.199 3.960 -0.003 0.000 0.330 16 G C 0.089 175.063 174.900 0.124 0.000 1.465 16 G CA -0.041 45.169 45.100 0.184 0.000 0.996 16 G HN 0.673 nan 8.290 nan 0.000 0.655 17 A N 0.208 123.084 122.820 0.093 0.000 1.887 17 A HA 0.500 4.818 4.320 -0.003 0.000 0.212 17 A C 1.400 179.021 177.584 0.062 0.000 1.198 17 A CA 0.835 52.914 52.037 0.069 0.000 0.628 17 A CB -0.223 18.810 19.000 0.054 0.000 0.847 17 A HN 0.934 nan 8.150 nan 0.000 0.449 18 I N 0.861 121.467 120.570 0.060 0.000 2.845 18 I HA -0.067 4.101 4.170 -0.003 0.000 0.296 18 I C 1.849 178.003 176.117 0.061 0.000 1.216 18 I CA 0.554 61.885 61.300 0.053 0.000 1.438 18 I CB -0.141 37.887 38.000 0.047 0.000 1.342 18 I HN 0.350 nan 8.210 nan 0.000 0.577 19 A N 6.055 128.906 122.820 0.051 0.000 1.902 19 A HA -0.168 4.151 4.320 -0.003 0.000 0.217 19 A C 1.906 179.529 177.584 0.064 0.000 1.181 19 A CA 1.312 53.381 52.037 0.053 0.000 0.623 19 A CB -0.375 18.649 19.000 0.040 0.000 0.818 19 A HN 0.749 nan 8.150 nan 0.000 0.443 20 E N 0.295 120.531 120.200 0.059 0.000 2.153 20 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 20 E C 1.848 178.502 176.600 0.090 0.000 0.988 20 E CA 1.421 57.861 56.400 0.067 0.000 0.811 20 E CB -0.274 29.457 29.700 0.051 0.000 0.746 20 E HN 0.770 nan 8.360 nan 0.000 0.466 21 E N 0.171 120.423 120.200 0.086 0.000 2.106 21 E HA -0.125 4.224 4.350 -0.003 0.000 0.192 21 E C 2.116 178.817 176.600 0.168 0.000 0.984 21 E CA 0.586 57.045 56.400 0.099 0.000 0.806 21 E CB -0.053 29.699 29.700 0.087 0.000 0.750 21 E HN 0.124 nan 8.360 nan 0.000 0.458 22 R N 0.155 120.756 120.500 0.167 0.000 2.120 22 R HA -0.116 4.222 4.340 -0.003 0.000 0.234 22 R C 2.618 179.080 176.300 0.270 0.000 1.123 22 R CA 1.818 58.043 56.100 0.208 0.000 0.975 22 R CB -0.160 30.211 30.300 0.118 0.000 0.866 22 R HN 0.294 nan 8.270 nan 0.000 0.446 23 T N -1.821 112.857 114.554 0.207 0.000 2.901 23 T HA 0.034 4.382 4.350 -0.003 0.000 0.252 23 T C 1.990 176.899 174.700 0.348 0.000 1.035 23 T CA 0.403 62.617 62.100 0.190 0.000 1.142 23 T CB -0.229 68.700 68.868 0.102 0.000 0.869 23 T HN 0.087 nan 8.240 nan 0.000 0.442 24 L N 1.164 122.560 121.223 0.289 0.000 2.072 24 L HA 0.311 4.649 4.340 -0.003 0.000 0.205 24 L C 1.869 178.939 176.870 0.333 0.000 1.079 24 L CA 0.855 55.862 54.840 0.278 0.000 0.752 24 L CB -1.310 40.841 42.059 0.153 0.000 0.906 24 L HN 0.782 nan 8.230 nan 0.000 0.436 25 G N 0.049 108.950 108.800 0.168 0.000 2.725 25 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.220 25 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.220 25 G C -0.730 173.853 174.900 -0.529 0.000 1.357 25 G CA 0.033 44.876 45.100 -0.429 0.000 0.866 25 G HN 0.576 nan 8.290 nan 0.000 0.548 26 Q N -2.571 116.437 119.800 -1.319 0.000 3.052 26 Q HA 0.523 4.862 4.340 -0.003 0.000 0.309 26 Q C -1.067 174.148 176.000 -1.308 0.000 0.876 26 Q CA -1.188 53.942 55.803 -1.121 0.000 0.796 26 Q CB 0.219 28.571 28.738 -0.643 0.000 1.564 26 Q HN 0.836 nan 8.270 nan 0.000 0.469 27 M N 1.197 120.336 119.600 -0.769 0.000 2.250 27 M HA 0.507 4.985 4.480 -0.003 0.000 0.344 27 M C -1.075 174.837 176.300 -0.647 0.000 1.150 27 M CA 0.144 55.170 55.300 -0.456 0.000 1.147 27 M CB -0.120 32.378 32.600 -0.170 0.000 1.498 27 M HN 0.584 nan 8.290 nan 0.000 0.461 28 F N 2.167 122.068 119.950 -0.081 0.000 2.551 28 F HA 0.533 5.059 4.527 -0.001 0.000 0.316 28 F C -0.476 175.293 175.800 -0.052 0.000 1.089 28 F CA -0.935 57.044 58.000 -0.035 0.000 0.915 28 F CB 1.527 40.553 39.000 0.043 0.000 1.186 28 F HN 0.301 nan 8.300 nan 0.000 0.456 29 L N 3.722 124.981 121.223 0.060 0.000 2.307 29 L HA 0.819 5.157 4.340 -0.003 0.000 0.284 29 L C -1.109 175.742 176.870 -0.032 0.000 1.023 29 L CA -0.569 54.231 54.840 -0.068 0.000 0.810 29 L CB 1.470 43.401 42.059 -0.214 0.000 1.231 29 L HN 0.389 nan 8.230 nan 0.000 0.423 30 V N 3.880 123.774 119.914 -0.032 0.000 2.525 30 V HA 0.499 4.617 4.120 -0.003 0.000 0.299 30 V C -1.121 174.978 176.094 0.008 0.000 1.034 30 V CA -0.820 61.495 62.300 0.025 0.000 0.863 30 V CB 1.792 33.701 31.823 0.143 0.000 0.999 30 V HN 0.622 nan 8.190 nan 0.000 0.423 31 D N 4.504 124.911 120.400 0.010 0.000 2.192 31 D HA 0.647 5.285 4.640 -0.003 0.000 0.246 31 D C -0.658 175.677 176.300 0.060 0.000 1.042 31 D CA -0.211 53.801 54.000 0.021 0.000 0.847 31 D CB 2.352 43.158 40.800 0.011 0.000 1.186 31 D HN 0.213 nan 8.370 nan 0.000 0.461 32 I N 1.661 122.269 120.570 0.064 0.000 2.534 32 I HA 0.240 4.408 4.170 -0.003 0.000 0.288 32 I C -0.861 175.292 176.117 0.061 0.000 1.077 32 I CA -0.624 60.727 61.300 0.086 0.000 1.051 32 I CB 2.056 40.115 38.000 0.099 0.000 1.234 32 I HN 0.115 nan 8.210 nan 0.000 0.425 33 D N 4.946 125.401 120.400 0.093 0.000 2.391 33 D HA 0.640 5.279 4.640 -0.003 0.000 0.245 33 D C -0.284 176.081 176.300 0.108 0.000 1.069 33 D CA -0.106 53.885 54.000 -0.015 0.000 0.831 33 D CB 2.280 42.997 40.800 -0.138 0.000 1.204 33 D HN 0.612 nan 8.370 nan 0.000 0.503 34 A N 3.211 126.046 122.820 0.024 0.000 2.293 34 A HA 0.314 4.632 4.320 -0.003 0.000 0.312 34 A C -0.648 177.020 177.584 0.139 0.000 1.309 34 A CA -0.808 51.322 52.037 0.155 0.000 0.839 34 A CB 0.582 19.625 19.000 0.072 0.000 1.155 34 A HN 0.516 nan 8.150 nan 0.000 0.501 35 W N 2.891 124.233 121.300 0.069 0.000 2.446 35 W HA 0.414 5.073 4.660 -0.001 0.000 0.316 35 W C -0.303 176.247 176.519 0.052 0.000 1.376 35 W CA 0.317 57.708 57.345 0.076 0.000 1.300 35 W CB 1.330 30.860 29.460 0.117 0.000 1.351 35 W HN 0.512 nan 8.180 nan 0.000 0.530 36 V N 4.106 124.131 119.914 0.184 0.000 2.882 36 V HA 0.127 4.246 4.120 -0.003 0.000 0.295 36 V C -0.317 175.825 176.094 0.080 0.000 1.273 36 V CA -0.549 61.826 62.300 0.126 0.000 0.949 36 V CB 2.004 33.874 31.823 0.079 0.000 1.071 36 V HN 0.402 nan 8.190 nan 0.000 0.432 37 S N 5.623 121.371 115.700 0.080 0.000 2.525 37 S HA 0.309 4.777 4.470 -0.003 0.000 0.285 37 S C 0.655 175.276 174.600 0.034 0.000 1.283 37 S CA 0.035 58.270 58.200 0.057 0.000 1.072 37 S CB 0.163 63.397 63.200 0.057 0.000 0.867 37 S HN 0.691 nan 8.310 nan 0.000 0.492 38 L N 4.731 125.968 121.223 0.022 0.000 2.766 38 L HA 0.252 4.590 4.340 -0.003 0.000 0.242 38 L C 2.189 179.064 176.870 0.009 0.000 1.136 38 L CA -0.097 54.748 54.840 0.009 0.000 0.933 38 L CB -0.209 41.850 42.059 0.000 0.000 1.241 38 L HN 0.647 nan 8.230 nan 0.000 0.522 39 K N 1.508 121.916 120.400 0.014 0.000 2.074 39 K HA -0.256 4.063 4.320 -0.003 0.000 0.209 39 K C 2.110 178.716 176.600 0.010 0.000 1.048 39 K CA 1.682 57.976 56.287 0.012 0.000 0.926 39 K CB 0.140 32.650 32.500 0.017 0.000 0.713 39 K HN 0.135 nan 8.250 nan 0.000 0.444 40 K N 0.060 120.467 120.400 0.012 0.000 1.978 40 K HA -0.161 4.158 4.320 -0.003 0.000 0.214 40 K C 2.012 178.615 176.600 0.004 0.000 1.049 40 K CA 1.525 57.818 56.287 0.010 0.000 0.939 40 K CB -0.323 32.185 32.500 0.013 0.000 0.721 40 K HN 0.211 nan 8.250 nan 0.000 0.441 41 A N 0.598 123.418 122.820 0.000 0.000 1.986 41 A HA -0.110 4.208 4.320 -0.003 0.000 0.220 41 A C 2.243 179.823 177.584 -0.007 0.000 1.171 41 A CA 1.964 53.996 52.037 -0.008 0.000 0.640 41 A CB -1.087 17.903 19.000 -0.016 0.000 0.811 41 A HN 0.618 nan 8.150 nan 0.000 0.451 42 G N -1.255 107.543 108.800 -0.003 0.000 2.598 42 G HA2 0.005 3.963 3.960 -0.003 0.000 0.215 42 G HA3 0.005 3.963 3.960 -0.003 0.000 0.215 42 G C 1.284 176.183 174.900 -0.000 0.000 1.131 42 G CA 0.852 45.950 45.100 -0.002 0.000 0.785 42 G HN 0.670 nan 8.290 nan 0.000 0.539 43 E N -0.107 120.093 120.200 0.001 0.000 2.330 43 E HA -0.001 4.347 4.350 -0.003 0.000 0.200 43 E C 2.531 179.131 176.600 0.000 0.000 0.922 43 E CA 0.620 57.021 56.400 0.001 0.000 0.935 43 E CB 0.364 30.066 29.700 0.004 0.000 0.917 43 E HN 0.459 nan 8.360 nan 0.000 0.491 44 S N 0.422 116.122 115.700 -0.001 0.000 2.501 44 S HA -0.048 4.421 4.470 -0.003 0.000 0.220 44 S C 0.692 175.289 174.600 -0.005 0.000 0.997 44 S CA 0.611 58.809 58.200 -0.002 0.000 0.919 44 S CB 0.157 63.356 63.200 -0.002 0.000 0.778 44 S HN 0.170 nan 8.310 nan 0.000 0.523 45 D N 0.958 121.354 120.400 -0.007 0.000 2.751 45 D HA -0.205 4.433 4.640 -0.003 0.000 0.233 45 D C -0.567 175.725 176.300 -0.014 0.000 1.149 45 D CA 0.837 54.831 54.000 -0.010 0.000 0.682 45 D CB -1.854 38.941 40.800 -0.007 0.000 1.068 45 D HN 0.635 nan 8.370 nan 0.000 0.429 46 N N 0.226 118.916 118.700 -0.016 0.000 2.443 46 N HA 0.181 4.919 4.740 -0.003 0.000 0.269 46 N C 0.922 176.415 175.510 -0.028 0.000 0.985 46 N CA -0.843 52.196 53.050 -0.018 0.000 0.921 46 N CB 0.947 39.428 38.487 -0.011 0.000 1.195 46 N HN 0.069 nan 8.380 nan 0.000 0.492 47 L N 3.091 124.291 121.223 -0.038 0.000 2.189 47 L HA -0.114 4.224 4.340 -0.003 0.000 0.214 47 L C 0.853 177.696 176.870 -0.045 0.000 1.097 47 L CA 1.992 56.797 54.840 -0.057 0.000 0.764 47 L CB -0.331 41.689 42.059 -0.065 0.000 0.900 47 L HN 0.721 nan 8.230 nan 0.000 0.436 48 E N -0.566 119.620 120.200 -0.024 0.000 2.347 48 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 48 E C 0.994 177.591 176.600 -0.004 0.000 1.008 48 E CA 0.810 57.205 56.400 -0.010 0.000 0.852 48 E CB 0.061 29.759 29.700 -0.003 0.000 0.783 48 E HN 0.514 nan 8.360 nan 0.000 0.505 49 D N 0.056 120.450 120.400 -0.010 0.000 2.340 49 D HA 0.007 4.645 4.640 -0.003 0.000 0.220 49 D C 0.559 176.855 176.300 -0.007 0.000 1.039 49 D CA 0.605 54.604 54.000 -0.003 0.000 0.866 49 D CB 0.497 41.296 40.800 -0.002 0.000 0.913 49 D HN -0.013 nan 8.370 nan 0.000 0.523 50 T N -0.961 113.578 114.554 -0.025 0.000 2.742 50 T HA 0.593 4.942 4.350 -0.003 0.000 0.282 50 T C -1.165 173.497 174.700 -0.063 0.000 1.025 50 T CA -0.706 61.369 62.100 -0.041 0.000 1.020 50 T CB 1.082 69.912 68.868 -0.062 0.000 1.317 50 T HN -0.230 nan 8.240 nan 0.000 0.538 51 I N 2.340 122.843 120.570 -0.111 0.000 2.339 51 I HA 0.336 4.504 4.170 -0.003 0.000 0.290 51 I C 0.400 176.371 176.117 -0.244 0.000 0.994 51 I CA -0.643 60.538 61.300 -0.198 0.000 1.191 51 I CB 1.811 39.602 38.000 -0.348 0.000 1.343 51 I HN 0.515 nan 8.210 nan 0.000 0.458 52 S N 5.613 121.176 115.700 -0.229 0.000 2.498 52 S HA 0.029 4.497 4.470 -0.003 0.000 0.281 52 S C 1.092 175.554 174.600 -0.229 0.000 1.265 52 S CA -0.226 57.793 58.200 -0.302 0.000 1.071 52 S CB 0.158 63.242 63.200 -0.194 0.000 0.894 52 S HN 0.522 nan 8.310 nan 0.000 0.491 53 Y N 3.366 123.631 120.300 -0.058 0.000 2.569 53 Y HA 0.039 4.590 4.550 0.002 0.000 0.293 53 Y C 1.527 177.463 175.900 0.059 0.000 1.144 53 Y CA 0.271 58.355 58.100 -0.026 0.000 1.321 53 Y CB -0.600 37.847 38.460 -0.020 0.000 0.982 53 Y HN 0.429 nan 8.280 nan 0.000 0.558 54 V N 0.817 120.909 119.914 0.296 0.000 2.453 54 V HA -0.209 3.910 4.120 -0.003 0.000 0.247 54 V C 1.793 178.065 176.094 0.297 0.000 1.048 54 V CA 1.934 64.421 62.300 0.312 0.000 1.049 54 V CB -0.458 31.473 31.823 0.180 0.000 0.672 54 V HN 0.357 nan 8.190 nan 0.000 0.457 55 D N 0.286 120.794 120.400 0.180 0.000 2.144 55 D HA -0.072 4.567 4.640 -0.003 0.000 0.200 55 D C 2.042 178.495 176.300 0.255 0.000 0.978 55 D CA 1.255 55.392 54.000 0.228 0.000 0.833 55 D CB -0.088 40.868 40.800 0.259 0.000 0.961 55 D HN 0.405 nan 8.370 nan 0.000 0.470 56 I N -0.041 120.607 120.570 0.130 0.000 2.353 56 I HA -0.185 3.983 4.170 -0.003 0.000 0.248 56 I C 2.166 178.405 176.117 0.203 0.000 1.119 56 I CA 0.362 61.739 61.300 0.129 0.000 1.417 56 I CB -0.176 37.831 38.000 0.012 0.000 1.078 56 I HN -0.108 nan 8.210 nan 0.000 0.421 57 F N 1.823 121.856 119.950 0.139 0.000 2.075 57 F HA -0.245 4.279 4.527 -0.005 0.000 0.297 57 F C 2.651 178.538 175.800 0.145 0.000 1.113 57 F CA 1.901 60.006 58.000 0.175 0.000 1.218 57 F CB -0.382 38.727 39.000 0.183 0.000 0.984 57 F HN -0.089 nan 8.300 nan 0.000 0.472 58 S N 1.235 117.011 115.700 0.127 0.000 2.370 58 S HA -0.226 4.243 4.470 -0.003 0.000 0.226 58 S C 2.135 176.672 174.600 -0.105 0.000 1.033 58 S CA 1.464 59.659 58.200 -0.009 0.000 1.011 58 S CB -0.846 62.439 63.200 0.141 0.000 0.852 58 S HN 0.555 nan 8.310 nan 0.000 0.457 59 L N 1.172 122.395 121.223 0.001 0.000 2.012 59 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 59 L C 2.468 179.266 176.870 -0.120 0.000 1.073 59 L CA 1.654 56.487 54.840 -0.011 0.000 0.748 59 L CB -0.593 41.533 42.059 0.111 0.000 0.891 59 L HN 0.354 nan 8.230 nan 0.000 0.431 60 A N -0.183 122.545 122.820 -0.153 0.000 1.898 60 A HA -0.261 4.058 4.320 -0.003 0.000 0.216 60 A C 2.396 179.628 177.584 -0.585 0.000 1.181 60 A CA 1.891 53.791 52.037 -0.228 0.000 0.620 60 A CB -0.576 18.386 19.000 -0.064 0.000 0.819 60 A HN 0.509 nan 8.150 nan 0.000 0.442 61 K N -0.092 119.752 120.400 -0.927 0.000 2.057 61 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 61 K C 2.038 178.217 176.600 -0.702 0.000 1.049 61 K CA 1.778 57.212 56.287 -1.422 0.000 0.931 61 K CB -0.192 31.678 32.500 -1.049 0.000 0.714 61 K HN 0.629 nan 8.250 nan 0.000 0.440 62 E N 0.364 120.323 120.200 -0.403 0.000 2.106 62 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 62 E C 1.926 178.416 176.600 -0.182 0.000 0.984 62 E CA 0.966 57.234 56.400 -0.219 0.000 0.806 62 E CB 0.097 29.716 29.700 -0.134 0.000 0.750 62 E HN 0.279 nan 8.360 nan 0.000 0.458 63 I N 0.794 121.243 120.570 -0.203 0.000 2.133 63 I HA -0.202 3.966 4.170 -0.003 0.000 0.238 63 I C 2.540 178.598 176.117 -0.098 0.000 1.074 63 I CA 0.772 61.993 61.300 -0.132 0.000 1.342 63 I CB -1.175 36.746 38.000 -0.131 0.000 1.053 63 I HN 0.096 nan 8.210 nan 0.000 0.404 64 V N 1.237 121.037 119.914 -0.190 0.000 2.392 64 V HA -0.233 3.885 4.120 -0.003 0.000 0.249 64 V C 2.096 178.163 176.094 -0.045 0.000 1.059 64 V CA 1.708 63.953 62.300 -0.093 0.000 1.051 64 V CB -0.828 30.911 31.823 -0.140 0.000 0.658 64 V HN 0.471 nan 8.190 nan 0.000 0.455 65 E N 0.079 120.198 120.200 -0.135 0.000 2.489 65 E HA 0.170 4.519 4.350 -0.003 0.000 0.193 65 E C 1.396 178.003 176.600 0.012 0.000 1.057 65 E CA 0.357 56.745 56.400 -0.019 0.000 0.866 65 E CB 0.137 29.828 29.700 -0.014 0.000 0.916 65 E HN 0.653 nan 8.360 nan 0.000 0.500 66 G N 1.000 109.787 108.800 -0.021 0.000 2.666 66 G HA2 0.065 4.023 3.960 -0.003 0.000 0.207 66 G HA3 0.065 4.023 3.960 -0.003 0.000 0.207 66 G C -0.030 174.872 174.900 0.004 0.000 1.481 66 G CA -0.604 44.492 45.100 -0.005 0.000 1.071 66 G HN 0.034 nan 8.290 nan 0.000 0.572 67 S N 2.426 118.134 115.700 0.013 0.000 2.575 67 S HA 0.172 4.640 4.470 -0.003 0.000 0.295 67 S C -1.862 172.776 174.600 0.063 0.000 1.267 67 S CA -0.450 57.760 58.200 0.017 0.000 1.074 67 S CB 0.575 63.783 63.200 0.013 0.000 0.829 67 S HN 0.424 nan 8.310 nan 0.000 0.497 68 P HA 0.139 nan 4.420 nan 0.000 0.266 68 P C -0.448 176.965 177.300 0.189 0.000 1.195 68 P CA -0.104 63.028 63.100 0.055 0.000 0.768 68 P CB 0.532 32.251 31.700 0.032 0.000 0.838 69 R N 2.363 123.094 120.500 0.386 0.000 2.837 69 R HA 0.285 4.623 4.340 -0.003 0.000 0.271 69 R C 1.103 177.499 176.300 0.159 0.000 0.993 69 R CA -0.880 55.332 56.100 0.187 0.000 0.931 69 R CB 1.125 31.454 30.300 0.049 0.000 1.206 69 R HN 0.370 nan 8.270 nan 0.000 0.474 70 N N 0.499 119.250 118.700 0.085 0.000 2.270 70 N HA 0.042 4.780 4.740 -0.003 0.000 0.181 70 N C 0.289 175.841 175.510 0.070 0.000 1.016 70 N CA 0.968 54.066 53.050 0.080 0.000 0.870 70 N CB 0.279 38.798 38.487 0.053 0.000 0.979 70 N HN 0.335 nan 8.380 nan 0.000 0.431 71 L N 0.230 121.469 121.223 0.027 0.000 2.341 71 L HA 0.377 4.715 4.340 -0.003 0.000 0.267 71 L C 1.359 178.199 176.870 -0.051 0.000 1.009 71 L CA -0.625 54.221 54.840 0.010 0.000 0.819 71 L CB 2.193 44.256 42.059 0.006 0.000 1.323 71 L HN -0.201 nan 8.230 nan 0.000 0.425 72 L N 0.260 121.474 121.223 -0.014 0.000 2.141 72 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 72 L C 1.992 178.823 176.870 -0.066 0.000 1.094 72 L CA 1.178 55.989 54.840 -0.049 0.000 0.763 72 L CB -0.234 41.854 42.059 0.048 0.000 0.908 72 L HN 0.751 nan 8.230 nan 0.000 0.437 73 E N 0.041 120.224 120.200 -0.028 0.000 2.070 73 E HA -0.192 4.156 4.350 -0.003 0.000 0.197 73 E C 2.155 178.724 176.600 -0.051 0.000 1.004 73 E CA 2.040 58.426 56.400 -0.024 0.000 0.805 73 E CB -0.358 29.338 29.700 -0.006 0.000 0.744 73 E HN 0.356 nan 8.360 nan 0.000 0.451 74 T N 0.118 114.632 114.554 -0.068 0.000 2.708 74 T HA -0.136 4.213 4.350 -0.003 0.000 0.266 74 T C 2.010 176.634 174.700 -0.126 0.000 1.037 74 T CA 1.340 63.391 62.100 -0.081 0.000 1.146 74 T CB -0.335 68.490 68.868 -0.071 0.000 0.865 74 T HN -0.026 nan 8.240 nan 0.000 0.435 75 V N 1.761 121.545 119.914 -0.216 0.000 2.343 75 V HA -0.154 3.965 4.120 -0.003 0.000 0.247 75 V C 2.913 178.906 176.094 -0.168 0.000 1.051 75 V CA 1.651 63.776 62.300 -0.293 0.000 1.036 75 V CB -1.253 30.235 31.823 -0.560 0.000 0.654 75 V HN 0.532 nan 8.190 nan 0.000 0.451 76 A N -0.154 122.596 122.820 -0.117 0.000 1.933 76 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 76 A C 2.189 179.747 177.584 -0.043 0.000 1.175 76 A CA 2.043 54.047 52.037 -0.055 0.000 0.628 76 A CB -0.491 18.497 19.000 -0.020 0.000 0.814 76 A HN 0.545 nan 8.150 nan 0.000 0.444 77 E N -0.202 119.968 120.200 -0.050 0.000 2.051 77 E HA -0.138 4.211 4.350 -0.003 0.000 0.192 77 E C 1.871 178.444 176.600 -0.044 0.000 0.991 77 E CA 0.930 57.306 56.400 -0.042 0.000 0.799 77 E CB -0.222 29.454 29.700 -0.040 0.000 0.748 77 E HN 0.376 nan 8.360 nan 0.000 0.449 78 L N 0.481 121.669 121.223 -0.058 0.000 2.046 78 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 78 L C 2.375 179.220 176.870 -0.041 0.000 1.077 78 L CA 1.494 56.302 54.840 -0.053 0.000 0.747 78 L CB -0.951 41.067 42.059 -0.069 0.000 0.896 78 L HN 0.321 nan 8.230 nan 0.000 0.432 79 I N -0.443 120.101 120.570 -0.043 0.000 2.179 79 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 79 I C 2.731 178.854 176.117 0.010 0.000 1.088 79 I CA 1.143 62.433 61.300 -0.018 0.000 1.357 79 I CB -0.437 37.555 38.000 -0.014 0.000 1.051 79 I HN 0.166 nan 8.210 nan 0.000 0.409 80 A N 1.129 123.949 122.820 -0.001 0.000 1.865 80 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 80 A C 2.540 180.122 177.584 -0.003 0.000 1.191 80 A CA 2.602 54.638 52.037 -0.002 0.000 0.623 80 A CB -1.060 17.920 19.000 -0.032 0.000 0.826 80 A HN 0.531 nan 8.150 nan 0.000 0.444 81 S N -0.374 115.316 115.700 -0.018 0.000 2.368 81 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 81 S C 1.857 176.456 174.600 -0.001 0.000 1.030 81 S CA 1.463 59.652 58.200 -0.018 0.000 0.999 81 S CB -0.300 62.884 63.200 -0.027 0.000 0.844 81 S HN 0.433 nan 8.310 nan 0.000 0.459 82 K N 1.161 121.561 120.400 0.000 0.000 2.148 82 K HA 0.055 4.373 4.320 -0.003 0.000 0.204 82 K C 2.336 178.958 176.600 0.037 0.000 1.050 82 K CA 1.473 57.761 56.287 0.001 0.000 0.942 82 K CB -1.274 31.219 32.500 -0.011 0.000 0.724 82 K HN 0.513 nan 8.250 nan 0.000 0.446 83 T N 2.209 116.820 114.554 0.095 0.000 2.777 83 T HA -0.030 4.318 4.350 -0.003 0.000 0.266 83 T C 2.014 176.858 174.700 0.239 0.000 1.040 83 T CA 0.872 63.108 62.100 0.226 0.000 1.141 83 T CB -0.109 68.878 68.868 0.198 0.000 0.868 83 T HN 0.091 nan 8.240 nan 0.000 0.444 84 L N 0.704 122.005 121.223 0.129 0.000 2.141 84 L HA -0.022 4.316 4.340 -0.003 0.000 0.209 84 L C 2.767 179.708 176.870 0.118 0.000 1.094 84 L CA 1.242 56.149 54.840 0.112 0.000 0.763 84 L CB -0.436 41.641 42.059 0.029 0.000 0.908 84 L HN 0.362 nan 8.230 nan 0.000 0.437 85 E N 0.666 120.906 120.200 0.067 0.000 2.152 85 E HA -0.258 4.090 4.350 -0.003 0.000 0.192 85 E C 2.089 178.704 176.600 0.024 0.000 0.983 85 E CA 0.960 57.399 56.400 0.066 0.000 0.818 85 E CB 0.257 29.963 29.700 0.010 0.000 0.758 85 E HN 0.147 nan 8.360 nan 0.000 0.467 86 K N -0.210 120.110 120.400 -0.133 0.000 2.137 86 K HA 0.009 4.327 4.320 -0.003 0.000 0.202 86 K C -0.359 175.806 176.600 -0.726 0.000 1.052 86 K CA 0.729 56.709 56.287 -0.512 0.000 0.961 86 K CB 0.137 32.167 32.500 -0.784 0.000 0.741 86 K HN 0.021 nan 8.250 nan 0.000 0.452 87 F N 0.610 120.598 119.950 0.063 0.000 2.532 87 F HA 0.304 4.830 4.527 -0.002 0.000 0.365 87 F C 0.452 176.349 175.800 0.163 0.000 1.112 87 F CA -0.750 57.285 58.000 0.059 0.000 1.082 87 F CB 0.964 39.996 39.000 0.054 0.000 1.319 87 F HN 0.067 nan 8.300 nan 0.000 0.457 88 H N 0.691 119.834 119.070 0.121 0.000 2.543 88 H HA -0.123 4.431 4.556 -0.003 0.000 0.286 88 H C 1.012 176.397 175.328 0.095 0.000 1.037 88 H CA 0.686 56.782 56.048 0.082 0.000 1.250 88 H CB 0.390 30.176 29.762 0.041 0.000 1.373 88 H HN 0.611 nan 8.280 nan 0.000 0.580 89 Q N 0.577 120.522 119.800 0.241 0.000 2.311 89 Q HA 0.090 4.428 4.340 -0.003 0.000 0.203 89 Q C 0.525 176.612 176.000 0.145 0.000 0.954 89 Q CA 0.437 56.337 55.803 0.161 0.000 0.885 89 Q CB 0.268 29.084 28.738 0.130 0.000 0.963 89 Q HN 0.429 nan 8.270 nan 0.000 0.471 90 I N 1.901 122.574 120.570 0.172 0.000 2.556 90 I HA -0.052 4.116 4.170 -0.003 0.000 0.284 90 I C 0.416 176.610 176.117 0.129 0.000 1.114 90 I CA 0.093 61.487 61.300 0.156 0.000 1.418 90 I CB 0.853 38.956 38.000 0.172 0.000 1.394 90 I HN 0.198 nan 8.210 nan 0.000 0.552 91 N N 4.001 122.783 118.700 0.137 0.000 2.409 91 N HA 0.297 5.035 4.740 -0.003 0.000 0.174 91 N C -0.076 175.435 175.510 0.001 0.000 1.037 91 N CA 0.070 53.166 53.050 0.077 0.000 0.898 91 N CB 0.421 38.967 38.487 0.098 0.000 1.010 91 N HN 0.709 nan 8.380 nan 0.000 0.445 92 A N -0.209 122.633 122.820 0.037 0.000 2.601 92 A HA 0.686 5.004 4.320 -0.003 0.000 0.291 92 A C -1.812 175.799 177.584 0.045 0.000 1.075 92 A CA -0.531 51.391 52.037 -0.191 0.000 0.671 92 A CB 1.174 19.883 19.000 -0.484 0.000 1.277 92 A HN -0.137 nan 8.150 nan 0.000 0.417 93 V N 0.765 120.586 119.914 -0.154 0.000 2.777 93 V HA 0.617 4.735 4.120 -0.003 0.000 0.306 93 V C -0.322 175.825 176.094 0.089 0.000 1.112 93 V CA -0.538 61.849 62.300 0.146 0.000 0.917 93 V CB 2.003 33.877 31.823 0.086 0.000 1.018 93 V HN 0.980 nan 8.190 nan 0.000 0.426 94 R N 2.929 123.690 120.500 0.435 0.000 2.387 94 R HA 0.822 5.160 4.340 -0.003 0.000 0.314 94 R C -1.724 174.720 176.300 0.239 0.000 0.958 94 R CA -0.349 55.991 56.100 0.399 0.000 0.846 94 R CB 1.862 32.569 30.300 0.678 0.000 1.147 94 R HN 0.545 nan 8.270 nan 0.000 0.447 95 V N 4.917 124.925 119.914 0.157 0.000 2.448 95 V HA 0.386 4.504 4.120 -0.003 0.000 0.295 95 V C -0.552 175.600 176.094 0.097 0.000 1.025 95 V CA -0.823 61.541 62.300 0.107 0.000 0.859 95 V CB 1.821 33.683 31.823 0.064 0.000 0.988 95 V HN 0.733 nan 8.190 nan 0.000 0.431 96 K N 4.808 125.256 120.400 0.081 0.000 2.449 96 K HA 0.593 4.911 4.320 -0.003 0.000 0.257 96 K C -1.347 175.272 176.600 0.033 0.000 0.989 96 K CA -0.687 55.639 56.287 0.065 0.000 0.916 96 K CB 2.078 34.614 32.500 0.060 0.000 1.136 96 K HN 0.438 nan 8.250 nan 0.000 0.439 97 L N 1.848 123.096 121.223 0.042 0.000 2.305 97 L HA 0.460 4.798 4.340 -0.003 0.000 0.284 97 L C -1.020 175.888 176.870 0.064 0.000 1.013 97 L CA 0.151 55.019 54.840 0.047 0.000 0.819 97 L CB 1.698 43.777 42.059 0.033 0.000 1.227 97 L HN 0.468 nan 8.230 nan 0.000 0.417 98 S N 3.558 119.280 115.700 0.038 0.000 2.632 98 S HA 0.627 5.095 4.470 -0.003 0.000 0.289 98 S C -1.066 173.572 174.600 0.062 0.000 1.115 98 S CA -0.963 57.259 58.200 0.037 0.000 0.889 98 S CB 1.876 64.947 63.200 -0.215 0.000 1.116 98 S HN 0.476 nan 8.310 nan 0.000 0.486 99 K N 2.388 122.824 120.400 0.060 0.000 2.449 99 K HA 0.321 4.640 4.320 -0.003 0.000 0.257 99 K C -1.984 174.607 176.600 -0.015 0.000 0.989 99 K CA -2.142 54.102 56.287 -0.071 0.000 0.916 99 K CB 1.538 33.993 32.500 -0.075 0.000 1.136 99 K HN 0.301 nan 8.250 nan 0.000 0.439 100 P HA -0.100 nan 4.420 nan 0.000 0.225 100 P C -0.559 176.731 177.300 -0.017 0.000 1.156 100 P CA 0.742 63.853 63.100 0.018 0.000 0.787 100 P CB 0.383 32.071 31.700 -0.020 0.000 0.802 101 N N 0.520 119.168 118.700 -0.086 0.000 2.696 101 N HA 0.201 4.939 4.740 -0.003 0.000 0.246 101 N C -0.904 174.553 175.510 -0.088 0.000 1.057 101 N CA -0.409 52.593 53.050 -0.080 0.000 0.867 101 N CB 2.124 40.551 38.487 -0.100 0.000 1.141 101 N HN -0.153 nan 8.380 nan 0.000 0.517 102 V N 1.314 121.201 119.914 -0.045 0.000 2.368 102 V HA 0.331 4.449 4.120 -0.003 0.000 0.266 102 V C 1.005 177.085 176.094 -0.024 0.000 1.045 102 V CA -1.077 61.204 62.300 -0.032 0.000 0.899 102 V CB 0.503 32.322 31.823 -0.007 0.000 1.006 102 V HN 0.623 nan 8.190 nan 0.000 0.470 103 A N 5.280 128.084 122.820 -0.025 0.000 2.565 103 A HA 0.388 4.707 4.320 -0.003 0.000 0.237 103 A C 1.114 178.697 177.584 -0.002 0.000 1.053 103 A CA 0.336 52.365 52.037 -0.012 0.000 0.755 103 A CB -0.435 18.562 19.000 -0.005 0.000 0.980 103 A HN 1.310 nan 8.150 nan 0.000 0.506 104 L N 0.119 121.342 121.223 -0.000 0.000 5.044 104 L HA -0.198 4.140 4.340 -0.003 0.000 0.412 104 L C 0.030 176.900 176.870 0.001 0.000 0.971 104 L CA 0.149 54.991 54.840 0.003 0.000 1.411 104 L CB -1.899 40.163 42.059 0.007 0.000 1.884 104 L HN 0.705 nan 8.230 nan 0.000 0.631 105 I N 1.449 122.018 120.570 -0.002 0.000 2.301 105 I HA 0.088 4.256 4.170 -0.003 0.000 0.292 105 I C 1.421 177.536 176.117 -0.004 0.000 1.046 105 I CA -0.359 60.939 61.300 -0.003 0.000 1.282 105 I CB 1.139 39.137 38.000 -0.004 0.000 1.409 105 I HN 0.062 nan 8.210 nan 0.000 0.484 106 K N 3.547 123.945 120.400 -0.003 0.000 2.288 106 K HA 0.018 4.336 4.320 -0.003 0.000 0.201 106 K C 0.862 177.459 176.600 -0.005 0.000 1.048 106 K CA 0.397 56.682 56.287 -0.003 0.000 0.956 106 K CB -0.232 32.267 32.500 -0.002 0.000 0.746 106 K HN 0.646 nan 8.250 nan 0.000 0.461 107 S N 0.490 116.186 115.700 -0.006 0.000 2.722 107 S HA 0.371 4.839 4.470 -0.003 0.000 0.292 107 S C 0.265 174.859 174.600 -0.010 0.000 1.135 107 S CA -0.847 57.349 58.200 -0.008 0.000 1.003 107 S CB 1.368 64.562 63.200 -0.010 0.000 1.067 107 S HN 0.234 nan 8.310 nan 0.000 0.546 108 T N -0.799 113.748 114.554 -0.011 0.000 2.913 108 T HA 0.693 5.041 4.350 -0.003 0.000 0.287 108 T C 0.153 174.842 174.700 -0.018 0.000 1.008 108 T CA -0.696 61.397 62.100 -0.012 0.000 1.067 108 T CB -0.058 68.804 68.868 -0.009 0.000 0.996 108 T HN 1.093 nan 8.240 nan 0.000 0.513 109 I N -2.000 118.559 120.570 -0.019 0.000 3.263 109 I HA 0.542 4.710 4.170 -0.003 0.000 0.314 109 I C -0.693 175.410 176.117 -0.024 0.000 1.269 109 I CA -1.152 60.126 61.300 -0.036 0.000 0.942 109 I CB 1.727 39.702 38.000 -0.042 0.000 1.305 109 I HN 0.373 nan 8.210 nan 0.000 0.474 110 D N -0.034 120.329 120.400 -0.062 0.000 2.202 110 D HA 0.176 4.815 4.640 -0.003 0.000 0.214 110 D C -0.642 175.746 176.300 0.146 0.000 0.967 110 D CA 2.307 56.312 54.000 0.008 0.000 0.871 110 D CB 0.147 40.891 40.800 -0.094 0.000 1.020 110 D HN 0.651 nan 8.370 nan 0.000 0.474 111 Y N -2.527 117.766 120.300 -0.013 0.000 2.810 111 Y HA 0.452 4.995 4.550 -0.012 0.000 0.355 111 Y C -2.154 173.744 175.900 -0.003 0.000 1.211 111 Y CA -1.354 56.738 58.100 -0.014 0.000 1.112 111 Y CB 0.582 39.036 38.460 -0.011 0.000 1.383 111 Y HN -0.275 nan 8.280 nan 0.000 0.458 112 L N 1.922 123.282 121.223 0.228 0.000 2.385 112 L HA 0.959 5.298 4.340 -0.003 0.000 0.273 112 L C 0.051 177.063 176.870 0.236 0.000 0.990 112 L CA -0.564 54.364 54.840 0.148 0.000 0.821 112 L CB 1.835 43.938 42.059 0.073 0.000 1.279 112 L HN 1.132 nan 8.230 nan 0.000 0.412 113 G N 1.550 110.489 108.800 0.232 0.000 2.682 113 G HA2 0.670 4.629 3.960 -0.003 0.000 0.303 113 G HA3 0.670 4.629 3.960 -0.003 0.000 0.303 113 G C -1.366 173.617 174.900 0.139 0.000 1.341 113 G CA -0.352 44.864 45.100 0.192 0.000 0.784 113 G HN 0.486 nan 8.290 nan 0.000 0.497 114 V N -2.421 117.560 119.914 0.112 0.000 3.046 114 V HA 0.890 5.008 4.120 -0.003 0.000 0.316 114 V C -1.542 174.608 176.094 0.094 0.000 1.104 114 V CA -0.927 61.426 62.300 0.087 0.000 1.006 114 V CB 2.223 34.082 31.823 0.060 0.000 1.058 114 V HN 0.719 nan 8.190 nan 0.000 0.440 115 D N 2.171 122.626 120.400 0.091 0.000 2.375 115 D HA 0.480 5.118 4.640 -0.003 0.000 0.241 115 D C -0.811 175.554 176.300 0.108 0.000 1.361 115 D CA -0.232 53.832 54.000 0.106 0.000 0.995 115 D CB 1.349 42.218 40.800 0.116 0.000 1.312 115 D HN 0.964 nan 8.370 nan 0.000 0.576 116 I N -0.211 120.426 120.570 0.112 0.000 2.603 116 I HA 0.735 4.904 4.170 -0.003 0.000 0.300 116 I C -1.323 174.899 176.117 0.174 0.000 1.017 116 I CA -1.131 60.238 61.300 0.115 0.000 1.098 116 I CB 2.229 40.265 38.000 0.059 0.000 1.279 116 I HN 0.139 nan 8.210 nan 0.000 0.437 117 F N 5.152 125.109 119.950 0.010 0.000 2.467 117 F HA 0.658 5.183 4.527 -0.004 0.000 0.336 117 F C -0.792 174.979 175.800 -0.049 0.000 1.123 117 F CA -0.442 57.545 58.000 -0.022 0.000 0.964 117 F CB 1.193 40.153 39.000 -0.068 0.000 1.136 117 F HN 0.448 nan 8.300 nan 0.000 0.447 118 R N 5.260 125.297 120.500 -0.772 0.000 2.532 118 R HA 0.310 4.649 4.340 -0.003 0.000 0.297 118 R C -1.228 174.614 176.300 -0.763 0.000 0.984 118 R CA -0.790 54.976 56.100 -0.557 0.000 0.884 118 R CB 2.158 32.300 30.300 -0.263 0.000 1.182 118 R HN 0.785 nan 8.270 nan 0.000 0.442 119 Q N 1.247 120.730 119.800 -0.529 0.000 2.301 119 Q HA 0.367 4.705 4.340 -0.003 0.000 0.267 119 Q C -0.488 175.396 176.000 -0.194 0.000 1.035 119 Q CA -1.085 54.489 55.803 -0.380 0.000 0.856 119 Q CB 1.951 30.553 28.738 -0.226 0.000 1.337 119 Q HN 0.268 nan 8.270 nan 0.000 0.450 120 R N 1.710 122.128 120.500 -0.135 0.000 2.446 120 R HA -0.024 4.314 4.340 -0.003 0.000 0.314 120 R C -0.562 175.691 176.300 -0.078 0.000 1.003 120 R CA 1.233 57.279 56.100 -0.091 0.000 1.018 120 R CB -0.339 29.921 30.300 -0.066 0.000 0.945 120 R HN 0.661 nan 8.270 nan 0.000 0.419 121 N N 2.114 120.770 118.700 -0.074 0.000 2.235 121 N HA 0.144 4.882 4.740 -0.003 0.000 0.231 121 N C -1.036 174.440 175.510 -0.057 0.000 1.177 121 N CA -0.141 52.874 53.050 -0.059 0.000 0.874 121 N CB 0.878 39.334 38.487 -0.053 0.000 1.097 121 N HN 0.540 nan 8.380 nan 0.000 0.518 122 T N 0.000 114.511 114.554 -0.071 0.000 3.816 122 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 122 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 122 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 122 T HN 0.000 nan 8.240 nan 0.000 0.658