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 1edy_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAPFTLKVNT LPLNFDKAEH HRKFQIHINV SYIGERPNSN MVIVDVKMVS DATA SEQUENCE GFIPVKPSVK KLQDQSNIQR TEVNTNHVLI YIEKLTNQTM GFSFAVEQDI DATA SEQUENCE PVKNLKPAPV KVYDYYETDE FAIEEYSAPF SSDS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.552 176.600 -0.080 0.000 1.382 3 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 4 A N 4.017 126.790 122.820 -0.079 0.000 2.462 4 A HA 0.458 4.777 4.320 -0.000 0.000 0.243 4 A C -1.324 176.219 177.584 -0.069 0.000 1.076 4 A CA -0.621 51.360 52.037 -0.093 0.000 0.773 4 A CB 0.208 19.178 19.000 -0.050 0.000 1.010 4 A HN 0.491 nan 8.150 nan 0.000 0.493 5 P HA 0.064 nan 4.420 nan 0.000 0.242 5 P C -0.410 176.697 177.300 -0.320 0.000 1.197 5 P CA 0.839 63.811 63.100 -0.214 0.000 0.765 5 P CB -0.029 31.596 31.700 -0.124 0.000 0.936 6 F N 0.204 120.152 119.950 -0.002 0.000 2.563 6 F HA 0.359 4.886 4.527 -0.000 0.000 0.316 6 F C 0.688 176.502 175.800 0.024 0.000 1.076 6 F CA -0.611 57.429 58.000 0.067 0.000 0.921 6 F CB 1.914 40.998 39.000 0.141 0.000 1.209 6 F HN -0.368 nan 8.300 nan 0.000 0.462 7 T N 1.267 115.970 114.554 0.248 0.000 2.794 7 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 7 T C -1.312 173.479 174.700 0.152 0.000 0.987 7 T CA -0.661 61.522 62.100 0.138 0.000 0.993 7 T CB 1.501 70.416 68.868 0.079 0.000 0.939 7 T HN 0.493 nan 8.240 nan 0.000 0.449 8 L N 2.247 123.531 121.223 0.103 0.000 2.439 8 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 8 L C -1.170 175.725 176.870 0.041 0.000 0.972 8 L CA -0.560 54.325 54.840 0.075 0.000 0.836 8 L CB 1.792 43.900 42.059 0.081 0.000 1.255 8 L HN 0.794 nan 8.230 nan 0.000 0.404 9 K N 4.528 124.935 120.400 0.012 0.000 2.463 9 K HA 0.746 5.066 4.320 -0.000 0.000 0.255 9 K C -1.528 175.048 176.600 -0.040 0.000 0.942 9 K CA -0.716 55.567 56.287 -0.007 0.000 0.814 9 K CB 2.531 35.024 32.500 -0.011 0.000 1.122 9 K HN 0.376 nan 8.250 nan 0.000 0.425 10 V N 2.952 122.846 119.914 -0.032 0.000 2.409 10 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 10 V C -0.743 175.320 176.094 -0.051 0.000 1.020 10 V CA -0.967 61.290 62.300 -0.071 0.000 0.848 10 V CB 1.451 33.241 31.823 -0.055 0.000 0.990 10 V HN 0.773 nan 8.190 nan 0.000 0.430 11 N N 1.569 120.223 118.700 -0.075 0.000 2.240 11 N HA 0.758 5.498 4.740 -0.000 0.000 0.302 11 N C -0.656 174.828 175.510 -0.044 0.000 1.106 11 N CA -0.748 52.266 53.050 -0.059 0.000 0.778 11 N CB 2.403 40.837 38.487 -0.087 0.000 1.431 11 N HN 0.791 nan 8.380 nan 0.000 0.479 12 T N -1.220 113.305 114.554 -0.048 0.000 2.856 12 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 12 T C -0.768 173.887 174.700 -0.075 0.000 1.008 12 T CA -0.804 61.282 62.100 -0.023 0.000 0.997 12 T CB 0.845 69.653 68.868 -0.101 0.000 0.992 12 T HN 0.376 nan 8.240 nan 0.000 0.454 13 L N 4.332 125.554 121.223 -0.002 0.000 2.372 13 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 13 L C -2.510 174.297 176.870 -0.105 0.000 0.989 13 L CA -2.740 52.063 54.840 -0.063 0.000 0.841 13 L CB 2.165 44.238 42.059 0.023 0.000 1.225 13 L HN 0.504 nan 8.230 nan 0.000 0.414 14 P HA 0.042 nan 4.420 nan 0.000 0.267 14 P C 0.272 177.491 177.300 -0.134 0.000 1.209 14 P CA -0.020 62.795 63.100 -0.475 0.000 0.763 14 P CB 1.254 32.505 31.700 -0.750 0.000 0.816 15 L N 2.789 124.031 121.223 0.032 0.000 2.298 15 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 15 L C 1.128 178.087 176.870 0.148 0.000 1.084 15 L CA 1.026 55.927 54.840 0.100 0.000 0.816 15 L CB -0.375 41.757 42.059 0.122 0.000 0.967 15 L HN 0.436 nan 8.230 nan 0.000 0.460 16 N N -2.958 115.906 118.700 0.272 0.000 2.361 16 N HA -0.022 4.718 4.740 -0.000 0.000 0.253 16 N C 0.429 176.137 175.510 0.331 0.000 1.413 16 N CA -0.390 52.806 53.050 0.244 0.000 0.821 16 N CB -0.799 37.797 38.487 0.182 0.000 1.380 16 N HN -0.139 nan 8.380 nan 0.000 0.493 17 F N 1.152 121.143 119.950 0.068 0.000 2.605 17 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 17 F C 1.033 176.879 175.800 0.077 0.000 1.146 17 F CA 0.601 58.646 58.000 0.076 0.000 1.478 17 F CB -0.080 38.938 39.000 0.030 0.000 1.107 17 F HN 0.122 nan 8.300 nan 0.000 0.600 18 D N -1.045 119.484 120.400 0.214 0.000 2.840 18 D HA 0.017 4.656 4.640 -0.000 0.000 0.277 18 D C 1.366 177.719 176.300 0.089 0.000 1.066 18 D CA 0.644 54.725 54.000 0.134 0.000 0.979 18 D CB -0.049 40.815 40.800 0.108 0.000 1.157 18 D HN 0.085 nan 8.370 nan 0.000 0.466 19 K N 0.827 121.274 120.400 0.079 0.000 3.045 19 K HA 0.486 4.806 4.320 -0.000 0.000 0.211 19 K C -0.519 176.108 176.600 0.046 0.000 1.141 19 K CA -0.298 56.021 56.287 0.052 0.000 1.036 19 K CB 0.665 33.190 32.500 0.041 0.000 0.851 19 K HN 0.004 nan 8.250 nan 0.000 0.462 20 A N 0.792 123.647 122.820 0.058 0.000 2.448 20 A HA 0.020 4.340 4.320 -0.000 0.000 0.239 20 A C 0.954 178.545 177.584 0.013 0.000 1.080 20 A CA -0.021 52.046 52.037 0.049 0.000 0.779 20 A CB 0.507 19.547 19.000 0.068 0.000 1.026 20 A HN 0.642 nan 8.150 nan 0.000 0.499 21 E N -0.796 119.390 120.200 -0.023 0.000 2.034 21 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 21 E C 1.041 177.620 176.600 -0.037 0.000 0.963 21 E CA 0.750 57.080 56.400 -0.117 0.000 0.831 21 E CB -0.056 29.481 29.700 -0.271 0.000 0.801 21 E HN 0.834 nan 8.360 nan 0.000 0.463 22 H N -1.788 117.255 119.070 -0.045 0.000 2.373 22 H HA 0.291 4.847 4.556 -0.000 0.000 0.290 22 H C 0.113 175.289 175.328 -0.253 0.000 0.989 22 H CA 0.588 56.546 56.048 -0.149 0.000 1.250 22 H CB 0.264 29.947 29.762 -0.133 0.000 1.477 22 H HN 0.123 nan 8.280 nan 0.000 0.551 23 H N 1.197 120.347 119.070 0.132 0.000 2.727 23 H HA 0.323 4.879 4.556 -0.000 0.000 0.330 23 H C -0.094 175.277 175.328 0.073 0.000 0.986 23 H CA -0.813 55.275 56.048 0.067 0.000 1.251 23 H CB 1.732 31.523 29.762 0.049 0.000 1.493 23 H HN 0.186 nan 8.280 nan 0.000 0.515 24 R N 2.873 123.495 120.500 0.203 0.000 2.490 24 R HA 0.307 4.647 4.340 -0.000 0.000 0.280 24 R C -0.794 175.722 176.300 0.361 0.000 1.077 24 R CA -0.654 55.555 56.100 0.183 0.000 1.065 24 R CB 0.942 31.175 30.300 -0.113 0.000 1.003 24 R HN 0.556 nan 8.270 nan 0.000 0.470 25 K N 1.782 122.457 120.400 0.458 0.000 2.482 25 K HA 0.553 4.872 4.320 -0.000 0.000 0.257 25 K C -1.223 175.686 176.600 0.515 0.000 0.969 25 K CA -1.013 55.555 56.287 0.470 0.000 0.842 25 K CB 1.824 34.461 32.500 0.228 0.000 1.359 25 K HN 0.599 nan 8.250 nan 0.000 0.441 26 F N -1.603 118.448 119.950 0.169 0.000 2.629 26 F HA 0.477 5.004 4.527 -0.000 0.000 0.316 26 F C -0.935 174.799 175.800 -0.111 0.000 1.081 26 F CA -1.182 56.788 58.000 -0.049 0.000 0.954 26 F CB 1.621 40.469 39.000 -0.253 0.000 1.337 26 F HN 0.270 nan 8.300 nan 0.000 0.474 27 Q N 2.111 121.915 119.800 0.006 0.000 2.241 27 Q HA 0.510 4.850 4.340 -0.000 0.000 0.254 27 Q C -0.841 175.029 176.000 -0.218 0.000 0.917 27 Q CA -0.416 55.273 55.803 -0.189 0.000 0.919 27 Q CB 2.560 31.225 28.738 -0.121 0.000 1.237 27 Q HN 0.749 nan 8.270 nan 0.000 0.434 28 I N 3.361 123.582 120.570 -0.583 0.000 2.328 28 I HA 0.201 4.370 4.170 -0.000 0.000 0.287 28 I C 0.005 175.720 176.117 -0.671 0.000 1.012 28 I CA -0.455 60.459 61.300 -0.643 0.000 1.195 28 I CB 0.710 38.071 38.000 -1.066 0.000 1.350 28 I HN 0.305 nan 8.210 nan 0.000 0.464 29 H N 6.984 125.818 119.070 -0.394 0.000 2.517 29 H HA 0.428 4.983 4.556 -0.000 0.000 0.317 29 H C -0.461 174.622 175.328 -0.409 0.000 1.080 29 H CA -0.532 55.305 56.048 -0.352 0.000 1.301 29 H CB 2.126 31.754 29.762 -0.223 0.000 1.425 29 H HN 0.279 nan 8.280 nan 0.000 0.471 30 I N 3.680 123.939 120.570 -0.518 0.000 2.378 30 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 30 I C -0.166 175.704 176.117 -0.412 0.000 0.992 30 I CA -0.657 60.303 61.300 -0.567 0.000 1.154 30 I CB 1.122 38.520 38.000 -1.004 0.000 1.315 30 I HN 0.521 nan 8.210 nan 0.000 0.448 31 N N 5.059 123.654 118.700 -0.176 0.000 2.399 31 N HA 0.648 5.388 4.740 -0.000 0.000 0.280 31 N C -0.943 174.575 175.510 0.014 0.000 1.008 31 N CA -0.400 52.618 53.050 -0.054 0.000 0.894 31 N CB 2.985 41.454 38.487 -0.030 0.000 1.273 31 N HN 0.366 nan 8.380 nan 0.000 0.486 32 V N 1.287 121.252 119.914 0.087 0.000 3.087 32 V HA 0.886 5.006 4.120 -0.000 0.000 0.306 32 V C -1.328 174.886 176.094 0.200 0.000 1.187 32 V CA -0.337 62.055 62.300 0.154 0.000 0.999 32 V CB 2.134 34.064 31.823 0.178 0.000 1.049 32 V HN 0.860 nan 8.190 nan 0.000 0.431 33 S N 4.232 120.085 115.700 0.255 0.000 2.588 33 S HA 0.612 5.082 4.470 -0.000 0.000 0.269 33 S C -1.804 172.980 174.600 0.307 0.000 1.157 33 S CA -0.578 57.768 58.200 0.244 0.000 0.824 33 S CB 1.639 64.918 63.200 0.133 0.000 1.126 33 S HN 1.400 nan 8.310 nan 0.000 0.464 34 Y N 2.309 122.630 120.300 0.035 0.000 2.331 34 Y HA 0.643 5.192 4.550 -0.000 0.000 0.338 34 Y C 0.485 176.282 175.900 -0.172 0.000 0.976 34 Y CA -1.119 56.841 58.100 -0.232 0.000 1.137 34 Y CB 1.057 39.343 38.460 -0.289 0.000 1.172 34 Y HN 0.797 nan 8.280 nan 0.000 0.478 35 I N 2.993 123.125 120.570 -0.731 0.000 3.936 35 I HA 0.581 4.751 4.170 -0.000 0.000 0.330 35 I C 0.807 176.480 176.117 -0.738 0.000 1.509 35 I CA -0.423 60.540 61.300 -0.563 0.000 1.126 35 I CB 0.018 37.853 38.000 -0.274 0.000 1.115 35 I HN 0.675 nan 8.210 nan 0.000 0.424 36 G N 1.142 109.060 108.800 -1.470 0.000 2.570 36 G HA2 0.134 4.094 3.960 -0.000 0.000 0.276 36 G HA3 0.134 4.094 3.960 -0.000 0.000 0.276 36 G C 0.404 175.045 174.900 -0.431 0.000 1.346 36 G CA -0.189 44.374 45.100 -0.895 0.000 1.034 36 G HN 0.424 nan 8.290 nan 0.000 0.512 37 E N -0.483 119.637 120.200 -0.134 0.000 2.204 37 E HA -0.040 4.309 4.350 -0.000 0.000 0.194 37 E C 1.137 177.767 176.600 0.049 0.000 0.989 37 E CA 0.495 56.877 56.400 -0.031 0.000 0.824 37 E CB 0.095 29.795 29.700 -0.001 0.000 0.756 37 E HN 0.272 nan 8.360 nan 0.000 0.477 38 R N 0.512 121.122 120.500 0.184 0.000 2.615 38 R HA 0.071 4.411 4.340 -0.000 0.000 0.270 38 R C -1.718 174.711 176.300 0.215 0.000 1.081 38 R CA -1.269 54.945 56.100 0.191 0.000 1.154 38 R CB 0.062 30.466 30.300 0.173 0.000 1.063 38 R HN -0.113 nan 8.270 nan 0.000 0.519 39 P HA -0.086 nan 4.420 nan 0.000 0.223 39 P C -0.995 176.384 177.300 0.131 0.000 1.151 39 P CA 1.067 64.225 63.100 0.097 0.000 0.787 39 P CB 0.204 31.936 31.700 0.053 0.000 0.788 40 N N -3.688 115.084 118.700 0.119 0.000 3.185 40 N HA 0.306 5.046 4.740 -0.000 0.000 0.238 40 N C -0.995 174.373 175.510 -0.237 0.000 1.451 40 N CA -0.866 52.208 53.050 0.039 0.000 0.888 40 N CB 0.465 38.965 38.487 0.020 0.000 1.413 40 N HN -0.219 nan 8.380 nan 0.000 0.511 41 S N -0.264 115.194 115.700 -0.404 0.000 2.738 41 S HA 0.560 5.030 4.470 -0.000 0.000 0.284 41 S C -0.168 174.346 174.600 -0.142 0.000 1.146 41 S CA -0.758 57.140 58.200 -0.503 0.000 0.997 41 S CB 0.563 63.459 63.200 -0.507 0.000 1.081 41 S HN 0.596 nan 8.310 nan 0.000 0.553 42 N N -0.076 118.603 118.700 -0.035 0.000 2.452 42 N HA 0.220 4.960 4.740 -0.000 0.000 0.296 42 N C -0.013 175.553 175.510 0.094 0.000 1.304 42 N CA -0.599 52.505 53.050 0.090 0.000 0.956 42 N CB -0.119 38.529 38.487 0.268 0.000 1.106 42 N HN 0.801 nan 8.380 nan 0.000 0.555 43 M N 1.156 120.835 119.600 0.132 0.000 2.251 43 M HA 0.057 4.537 4.480 -0.000 0.000 0.343 43 M C -1.035 175.280 176.300 0.026 0.000 1.245 43 M CA 0.260 55.593 55.300 0.055 0.000 1.061 43 M CB 0.336 32.943 32.600 0.011 0.000 1.723 43 M HN 0.046 nan 8.290 nan 0.000 0.449 44 V N 6.784 126.673 119.914 -0.041 0.000 2.628 44 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 44 V C -0.287 175.612 176.094 -0.324 0.000 1.045 44 V CA -0.715 61.500 62.300 -0.140 0.000 0.905 44 V CB 2.069 33.874 31.823 -0.030 0.000 0.997 44 V HN 0.781 nan 8.190 nan 0.000 0.436 45 I N 3.996 124.210 120.570 -0.593 0.000 2.406 45 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 45 I C -0.766 175.041 176.117 -0.515 0.000 0.999 45 I CA -0.780 60.096 61.300 -0.705 0.000 1.124 45 I CB 2.063 39.476 38.000 -0.979 0.000 1.289 45 I HN 0.233 nan 8.210 nan 0.000 0.441 46 V N 5.071 124.824 119.914 -0.269 0.000 2.370 46 V HA 0.246 4.366 4.120 -0.000 0.000 0.283 46 V C -0.360 175.732 176.094 -0.002 0.000 1.023 46 V CA -0.427 61.837 62.300 -0.059 0.000 0.857 46 V CB 1.640 33.550 31.823 0.145 0.000 0.985 46 V HN 0.607 nan 8.190 nan 0.000 0.443 47 D N 4.600 125.043 120.400 0.072 0.000 2.392 47 D HA 0.347 4.987 4.640 -0.000 0.000 0.228 47 D C -0.726 175.696 176.300 0.203 0.000 1.074 47 D CA -0.153 53.931 54.000 0.139 0.000 0.838 47 D CB 1.808 42.712 40.800 0.173 0.000 1.067 47 D HN 0.261 nan 8.370 nan 0.000 0.511 48 V N 5.074 125.126 119.914 0.229 0.000 2.328 48 V HA 0.255 4.375 4.120 -0.000 0.000 0.278 48 V C 0.561 176.808 176.094 0.255 0.000 1.021 48 V CA -0.850 61.605 62.300 0.259 0.000 0.838 48 V CB 1.218 33.239 31.823 0.331 0.000 0.999 48 V HN 0.372 nan 8.190 nan 0.000 0.447 49 K N 5.009 125.542 120.400 0.221 0.000 2.174 49 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 49 K C -0.072 176.607 176.600 0.131 0.000 1.015 49 K CA -0.719 55.551 56.287 -0.028 0.000 0.933 49 K CB 0.732 33.180 32.500 -0.086 0.000 1.025 49 K HN 0.472 nan 8.250 nan 0.000 0.463 50 M N 3.641 123.261 119.600 0.033 0.000 2.250 50 M HA 0.109 4.588 4.480 -0.000 0.000 0.344 50 M C 0.000 176.376 176.300 0.126 0.000 1.150 50 M CA -0.559 54.841 55.300 0.168 0.000 1.147 50 M CB 0.889 33.574 32.600 0.140 0.000 1.498 50 M HN 0.448 nan 8.290 nan 0.000 0.461 51 V N 0.151 120.176 119.914 0.186 0.000 2.904 51 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 51 V C 0.693 176.959 176.094 0.287 0.000 1.067 51 V CA -1.103 61.273 62.300 0.126 0.000 1.044 51 V CB 1.149 32.995 31.823 0.039 0.000 1.050 51 V HN 0.954 nan 8.190 nan 0.000 0.475 52 S N 2.669 118.499 115.700 0.217 0.000 2.702 52 S HA 0.290 4.760 4.470 -0.000 0.000 0.314 52 S C 1.472 176.254 174.600 0.304 0.000 1.244 52 S CA 0.997 59.322 58.200 0.207 0.000 1.058 52 S CB -0.901 62.386 63.200 0.145 0.000 0.783 52 S HN 2.839 nan 8.310 nan 0.000 0.503 53 G N 3.497 112.381 108.800 0.140 0.000 2.148 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 53 G C -0.123 174.614 174.900 -0.273 0.000 0.981 53 G CA 0.360 45.427 45.100 -0.054 0.000 0.670 53 G HN 0.677 nan 8.290 nan 0.000 0.528 54 F N 0.271 120.279 119.950 0.098 0.000 2.540 54 F HA 0.747 5.274 4.527 -0.000 0.000 0.317 54 F C 0.523 176.352 175.800 0.048 0.000 1.104 54 F CA -1.065 56.989 58.000 0.090 0.000 0.913 54 F CB 1.731 40.835 39.000 0.174 0.000 1.170 54 F HN 0.241 nan 8.300 nan 0.000 0.450 55 I N 0.902 121.576 120.570 0.175 0.000 2.785 55 I HA 0.702 4.871 4.170 -0.000 0.000 0.302 55 I C -2.905 173.278 176.117 0.110 0.000 1.069 55 I CA -2.779 58.587 61.300 0.109 0.000 1.045 55 I CB 2.508 40.531 38.000 0.038 0.000 1.236 55 I HN 0.200 nan 8.210 nan 0.000 0.429 56 P HA 0.079 nan 4.420 nan 0.000 0.275 56 P C -0.357 176.984 177.300 0.068 0.000 1.227 56 P CA -0.142 63.027 63.100 0.116 0.000 0.781 56 P CB 1.580 33.323 31.700 0.072 0.000 0.906 57 V N 5.593 125.556 119.914 0.082 0.000 2.352 57 V HA 0.004 4.124 4.120 -0.000 0.000 0.253 57 V C 1.975 178.091 176.094 0.038 0.000 1.083 57 V CA 0.191 62.523 62.300 0.054 0.000 0.993 57 V CB -0.542 31.315 31.823 0.057 0.000 1.111 57 V HN 0.599 nan 8.190 nan 0.000 0.490 58 K N 4.831 125.239 120.400 0.013 0.000 2.071 58 K HA -0.239 4.081 4.320 -0.000 0.000 0.217 58 K C -0.521 176.073 176.600 -0.010 0.000 1.054 58 K CA 2.182 58.463 56.287 -0.010 0.000 0.937 58 K CB -1.041 31.452 32.500 -0.011 0.000 0.719 58 K HN 0.529 nan 8.250 nan 0.000 0.454 59 P HA -0.207 nan 4.420 nan 0.000 0.216 59 P C 1.523 178.830 177.300 0.011 0.000 1.153 59 P CA 1.969 65.072 63.100 0.005 0.000 0.858 59 P CB -0.034 31.674 31.700 0.013 0.000 0.789 60 S N -1.616 114.103 115.700 0.031 0.000 2.402 60 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 60 S C 1.952 176.585 174.600 0.055 0.000 1.021 60 S CA 1.192 59.427 58.200 0.057 0.000 0.974 60 S CB -1.539 61.715 63.200 0.090 0.000 0.800 60 S HN -0.051 nan 8.310 nan 0.000 0.484 61 V N 1.979 121.889 119.914 -0.006 0.000 2.323 61 V HA -0.056 4.064 4.120 -0.000 0.000 0.244 61 V C 2.821 178.859 176.094 -0.094 0.000 1.041 61 V CA 1.728 63.952 62.300 -0.127 0.000 1.025 61 V CB -0.601 31.071 31.823 -0.252 0.000 0.656 61 V HN 0.462 nan 8.190 nan 0.000 0.451 62 K N 0.724 121.086 120.400 -0.064 0.000 2.097 62 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 62 K C 2.100 178.675 176.600 -0.042 0.000 1.049 62 K CA 1.544 57.797 56.287 -0.056 0.000 0.933 62 K CB -0.179 32.295 32.500 -0.043 0.000 0.717 62 K HN 0.608 nan 8.250 nan 0.000 0.442 63 K N 0.852 121.240 120.400 -0.021 0.000 2.515 63 K HA -0.072 4.248 4.320 -0.000 0.000 0.196 63 K C 1.671 178.262 176.600 -0.013 0.000 1.038 63 K CA 0.754 57.035 56.287 -0.011 0.000 0.967 63 K CB -0.109 32.395 32.500 0.006 0.000 0.780 63 K HN 0.083 nan 8.250 nan 0.000 0.483 64 L N 1.050 122.257 121.223 -0.027 0.000 2.217 64 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 64 L C 2.309 179.132 176.870 -0.078 0.000 1.107 64 L CA 1.072 55.882 54.840 -0.050 0.000 0.783 64 L CB -0.344 41.661 42.059 -0.090 0.000 0.919 64 L HN 0.327 nan 8.230 nan 0.000 0.442 65 Q N -0.233 119.523 119.800 -0.073 0.000 2.364 65 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 65 Q C 1.298 177.266 176.000 -0.054 0.000 0.977 65 Q CA 0.931 56.691 55.803 -0.072 0.000 0.885 65 Q CB -0.045 28.651 28.738 -0.070 0.000 0.941 65 Q HN 0.470 nan 8.270 nan 0.000 0.464 66 D N 0.882 121.258 120.400 -0.039 0.000 2.219 66 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 66 D C 0.182 176.468 176.300 -0.024 0.000 0.970 66 D CA 0.809 54.793 54.000 -0.026 0.000 0.851 66 D CB 0.023 40.815 40.800 -0.014 0.000 0.943 66 D HN 0.315 nan 8.370 nan 0.000 0.488 67 Q N 0.310 120.091 119.800 -0.031 0.000 2.332 67 Q HA 0.178 4.518 4.340 -0.000 0.000 0.263 67 Q C 1.163 177.143 176.000 -0.034 0.000 0.979 67 Q CA -0.194 55.593 55.803 -0.027 0.000 0.885 67 Q CB 1.276 29.993 28.738 -0.034 0.000 1.218 67 Q HN -0.071 nan 8.270 nan 0.000 0.405 68 S N 1.969 117.656 115.700 -0.021 0.000 2.382 68 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 68 S C 1.284 175.868 174.600 -0.026 0.000 1.027 68 S CA 1.262 59.450 58.200 -0.021 0.000 0.991 68 S CB -0.071 63.123 63.200 -0.010 0.000 0.823 68 S HN 0.577 nan 8.310 nan 0.000 0.469 69 N N 0.765 119.450 118.700 -0.026 0.000 2.461 69 N HA 0.143 4.883 4.740 -0.000 0.000 0.188 69 N C -0.432 175.041 175.510 -0.062 0.000 1.134 69 N CA 0.207 53.240 53.050 -0.029 0.000 0.878 69 N CB -0.003 38.479 38.487 -0.008 0.000 0.972 69 N HN 0.356 nan 8.380 nan 0.000 0.456 70 I N 0.892 121.413 120.570 -0.082 0.000 2.437 70 I HA 0.115 4.285 4.170 -0.000 0.000 0.279 70 I C 1.140 177.208 176.117 -0.081 0.000 1.028 70 I CA -0.399 60.831 61.300 -0.116 0.000 1.142 70 I CB 1.735 39.623 38.000 -0.187 0.000 1.266 70 I HN 0.088 nan 8.210 nan 0.000 0.461 71 Q N 6.909 126.675 119.800 -0.056 0.000 2.020 71 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 71 Q C 0.483 176.424 176.000 -0.099 0.000 0.982 71 Q CA 1.614 57.376 55.803 -0.068 0.000 0.838 71 Q CB 0.457 29.157 28.738 -0.063 0.000 0.899 71 Q HN 0.762 nan 8.270 nan 0.000 0.423 72 R N -1.638 118.807 120.500 -0.092 0.000 2.728 72 R HA 0.419 4.759 4.340 -0.000 0.000 0.274 72 R C -1.529 174.746 176.300 -0.041 0.000 1.030 72 R CA -0.361 55.661 56.100 -0.130 0.000 0.876 72 R CB 0.959 31.104 30.300 -0.259 0.000 1.259 72 R HN 0.016 nan 8.270 nan 0.000 0.468 73 T N -1.615 112.901 114.554 -0.064 0.000 2.900 73 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 73 T C -0.771 173.915 174.700 -0.023 0.000 1.044 73 T CA -0.915 61.173 62.100 -0.020 0.000 0.995 73 T CB 2.141 70.947 68.868 -0.102 0.000 1.072 73 T HN 0.611 nan 8.240 nan 0.000 0.473 74 E N 1.077 121.298 120.200 0.034 0.000 2.248 74 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 74 E C -1.272 175.329 176.600 0.001 0.000 0.877 74 E CA -1.112 55.304 56.400 0.026 0.000 0.759 74 E CB 2.647 32.410 29.700 0.104 0.000 1.182 74 E HN 0.482 nan 8.360 nan 0.000 0.418 75 V N 4.070 123.978 119.914 -0.009 0.000 2.304 75 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 75 V C -0.349 175.763 176.094 0.030 0.000 1.018 75 V CA -0.851 61.447 62.300 -0.004 0.000 0.814 75 V CB 0.603 32.409 31.823 -0.027 0.000 1.021 75 V HN 0.572 nan 8.190 nan 0.000 0.440 76 N N 1.506 120.247 118.700 0.069 0.000 2.604 76 N HA 0.293 5.033 4.740 -0.000 0.000 0.297 76 N C 0.364 175.942 175.510 0.114 0.000 1.266 76 N CA -0.562 52.538 53.050 0.083 0.000 0.961 76 N CB 0.695 39.233 38.487 0.084 0.000 1.166 76 N HN 0.482 nan 8.380 nan 0.000 0.601 77 T N 1.408 116.032 114.554 0.116 0.000 2.758 77 T HA -0.055 4.295 4.350 -0.000 0.000 0.281 77 T C 0.784 175.589 174.700 0.175 0.000 0.963 77 T CA 0.265 62.437 62.100 0.119 0.000 1.201 77 T CB -1.473 67.455 68.868 0.100 0.000 0.906 77 T HN 0.672 nan 8.240 nan 0.000 0.528 78 N N 3.452 122.207 118.700 0.092 0.000 2.696 78 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 78 N C -0.919 174.501 175.510 -0.150 0.000 1.090 78 N CA 0.887 53.941 53.050 0.006 0.000 0.716 78 N CB -1.932 36.540 38.487 -0.025 0.000 1.020 78 N HN 0.779 nan 8.380 nan 0.000 0.548 79 H N -1.172 117.945 119.070 0.078 0.000 2.974 79 H HA 0.466 5.022 4.556 -0.000 0.000 0.366 79 H C -0.914 174.440 175.328 0.044 0.000 1.155 79 H CA -0.597 55.498 56.048 0.079 0.000 1.186 79 H CB 2.376 32.177 29.762 0.064 0.000 1.799 79 H HN -0.018 nan 8.280 nan 0.000 0.541 80 V N 4.553 124.563 119.914 0.159 0.000 2.487 80 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 80 V C -0.143 175.966 176.094 0.026 0.000 1.028 80 V CA -0.603 61.697 62.300 -0.001 0.000 0.860 80 V CB 1.995 33.685 31.823 -0.221 0.000 0.991 80 V HN 0.433 nan 8.190 nan 0.000 0.427 81 L N 5.970 127.196 121.223 0.005 0.000 2.322 81 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 81 L C -1.062 175.796 176.870 -0.021 0.000 1.014 81 L CA -0.570 54.264 54.840 -0.009 0.000 0.815 81 L CB 1.880 43.962 42.059 0.039 0.000 1.247 81 L HN 0.471 nan 8.230 nan 0.000 0.421 82 I N 2.888 123.395 120.570 -0.104 0.000 2.410 82 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 82 I C -0.896 175.105 176.117 -0.193 0.000 1.009 82 I CA -0.209 61.026 61.300 -0.108 0.000 1.111 82 I CB 1.238 39.129 38.000 -0.182 0.000 1.262 82 I HN 0.239 nan 8.210 nan 0.000 0.443 83 Y N 6.613 126.806 120.300 -0.178 0.000 2.477 83 Y HA 0.499 5.048 4.550 -0.000 0.000 0.349 83 Y C 0.209 176.006 175.900 -0.171 0.000 0.977 83 Y CA -0.509 57.491 58.100 -0.167 0.000 1.214 83 Y CB 0.491 38.858 38.460 -0.155 0.000 1.124 83 Y HN 0.369 nan 8.280 nan 0.000 0.521 84 I N 3.645 124.170 120.570 -0.076 0.000 2.336 84 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 84 I C 1.132 177.236 176.117 -0.020 0.000 0.991 84 I CA -0.500 60.760 61.300 -0.067 0.000 1.227 84 I CB 1.505 39.466 38.000 -0.066 0.000 1.366 84 I HN 0.600 nan 8.210 nan 0.000 0.466 85 E N 4.573 124.765 120.200 -0.013 0.000 2.058 85 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 85 E C 0.502 177.111 176.600 0.015 0.000 0.997 85 E CA 1.440 57.840 56.400 0.001 0.000 0.801 85 E CB 0.158 29.854 29.700 -0.006 0.000 0.746 85 E HN 0.525 nan 8.360 nan 0.000 0.450 86 K N -0.709 119.704 120.400 0.022 0.000 2.578 86 K HA 0.366 4.686 4.320 -0.000 0.000 0.269 86 K C -1.778 174.859 176.600 0.063 0.000 0.941 86 K CA -0.365 55.942 56.287 0.033 0.000 0.847 86 K CB 1.155 33.669 32.500 0.023 0.000 1.397 86 K HN -0.096 nan 8.250 nan 0.000 0.422 87 L N 3.014 124.284 121.223 0.079 0.000 2.386 87 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 87 L C -0.039 176.920 176.870 0.147 0.000 0.993 87 L CA -0.698 54.229 54.840 0.145 0.000 0.819 87 L CB 2.309 44.530 42.059 0.270 0.000 1.294 87 L HN 0.991 nan 8.230 nan 0.000 0.414 88 T N -2.403 112.244 114.554 0.155 0.000 2.762 88 T HA 0.245 4.595 4.350 -0.000 0.000 0.272 88 T C 0.575 175.357 174.700 0.135 0.000 0.982 88 T CA -0.702 61.489 62.100 0.152 0.000 1.013 88 T CB 1.027 69.951 68.868 0.093 0.000 1.309 88 T HN 0.570 nan 8.240 nan 0.000 0.572 89 N N -0.447 118.299 118.700 0.076 0.000 2.501 89 N HA 0.077 4.816 4.740 -0.000 0.000 0.195 89 N C -0.136 175.399 175.510 0.042 0.000 1.213 89 N CA -0.026 53.042 53.050 0.030 0.000 0.864 89 N CB -0.544 37.931 38.487 -0.019 0.000 0.999 89 N HN 0.454 nan 8.380 nan 0.000 0.454 90 Q N 0.143 119.981 119.800 0.062 0.000 2.243 90 Q HA 0.357 4.697 4.340 -0.000 0.000 0.252 90 Q C -0.456 175.591 176.000 0.077 0.000 0.909 90 Q CA -0.225 55.613 55.803 0.058 0.000 0.922 90 Q CB 1.293 30.064 28.738 0.055 0.000 1.215 90 Q HN 0.120 nan 8.270 nan 0.000 0.427 91 T N 2.942 117.536 114.554 0.067 0.000 2.916 91 T HA 0.234 4.584 4.350 -0.000 0.000 0.303 91 T C -0.145 174.613 174.700 0.096 0.000 1.025 91 T CA 0.077 62.224 62.100 0.079 0.000 1.142 91 T CB 0.163 69.064 68.868 0.055 0.000 0.947 91 T HN 0.460 nan 8.240 nan 0.000 0.544 92 M N 3.078 122.754 119.600 0.128 0.000 2.181 92 M HA 0.562 5.042 4.480 -0.000 0.000 0.323 92 M C -0.331 176.076 176.300 0.179 0.000 1.004 92 M CA -0.547 54.853 55.300 0.166 0.000 0.941 92 M CB 1.022 33.747 32.600 0.209 0.000 1.579 92 M HN 0.730 nan 8.290 nan 0.000 0.427 93 G N 5.896 114.794 108.800 0.164 0.000 2.660 93 G HA2 0.603 4.563 3.960 -0.000 0.000 0.305 93 G HA3 0.603 4.563 3.960 -0.000 0.000 0.305 93 G C -1.358 173.650 174.900 0.180 0.000 1.329 93 G CA -0.463 44.701 45.100 0.107 0.000 1.000 93 G HN 0.775 nan 8.290 nan 0.000 0.514 94 F N 1.352 121.334 119.950 0.055 0.000 2.654 94 F HA 0.901 5.428 4.527 -0.000 0.000 0.334 94 F C -0.013 175.768 175.800 -0.032 0.000 1.078 94 F CA -1.276 56.743 58.000 0.032 0.000 0.986 94 F CB 2.096 41.122 39.000 0.043 0.000 1.362 94 F HN 0.579 nan 8.300 nan 0.000 0.498 95 S N 0.536 116.285 115.700 0.082 0.000 2.615 95 S HA 0.857 5.327 4.470 -0.000 0.000 0.269 95 S C -1.446 173.192 174.600 0.065 0.000 1.161 95 S CA -0.783 57.276 58.200 -0.235 0.000 0.817 95 S CB 1.969 64.659 63.200 -0.850 0.000 1.131 95 S HN 1.503 nan 8.310 nan 0.000 0.467 96 F N -1.298 118.548 119.950 -0.174 0.000 2.686 96 F HA 0.961 5.488 4.527 -0.000 0.000 0.311 96 F C -0.600 175.098 175.800 -0.170 0.000 1.128 96 F CA -1.071 56.862 58.000 -0.110 0.000 0.946 96 F CB 0.887 39.866 39.000 -0.035 0.000 1.336 96 F HN 0.935 nan 8.300 nan 0.000 0.457 97 A N 1.199 124.052 122.820 0.056 0.000 2.282 97 A HA 0.896 5.216 4.320 -0.000 0.000 0.319 97 A C -0.702 176.868 177.584 -0.023 0.000 1.121 97 A CA -0.263 51.721 52.037 -0.089 0.000 0.836 97 A CB 1.283 20.266 19.000 -0.028 0.000 1.146 97 A HN 1.814 nan 8.150 nan 0.000 0.494 98 V N -0.554 119.224 119.914 -0.226 0.000 2.925 98 V HA 0.862 4.982 4.120 -0.000 0.000 0.311 98 V C -0.777 175.305 176.094 -0.020 0.000 1.104 98 V CA -0.682 61.537 62.300 -0.136 0.000 0.954 98 V CB 1.407 33.045 31.823 -0.308 0.000 1.022 98 V HN 1.146 nan 8.190 nan 0.000 0.427 99 E N 1.971 122.254 120.200 0.138 0.000 2.336 99 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 99 E C -0.964 175.659 176.600 0.038 0.000 0.906 99 E CA -1.021 55.486 56.400 0.178 0.000 0.781 99 E CB 2.498 32.243 29.700 0.075 0.000 1.261 99 E HN 0.768 nan 8.360 nan 0.000 0.436 100 Q N 1.400 121.079 119.800 -0.201 0.000 2.295 100 Q HA 0.017 4.357 4.340 -0.000 0.000 0.259 100 Q C -0.037 175.538 176.000 -0.708 0.000 0.976 100 Q CA 0.037 55.441 55.803 -0.665 0.000 0.923 100 Q CB 0.718 29.114 28.738 -0.571 0.000 1.185 100 Q HN 0.705 nan 8.270 nan 0.000 0.410 101 D N 4.679 124.774 120.400 -0.508 0.000 2.338 101 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 101 D C 0.781 176.906 176.300 -0.291 0.000 0.967 101 D CA 0.407 54.161 54.000 -0.409 0.000 0.896 101 D CB 0.189 40.873 40.800 -0.194 0.000 1.028 101 D HN 0.554 nan 8.370 nan 0.000 0.493 102 I N -2.598 117.845 120.570 -0.211 0.000 2.828 102 I HA 0.566 4.736 4.170 -0.000 0.000 0.302 102 I C -3.028 173.037 176.117 -0.088 0.000 1.101 102 I CA -2.824 58.422 61.300 -0.091 0.000 1.031 102 I CB 2.398 40.365 38.000 -0.055 0.000 1.231 102 I HN -0.411 nan 8.210 nan 0.000 0.427 103 P HA 0.034 nan 4.420 nan 0.000 0.267 103 P C -0.225 177.061 177.300 -0.022 0.000 1.200 103 P CA -0.226 62.861 63.100 -0.021 0.000 0.772 103 P CB 0.533 32.227 31.700 -0.011 0.000 0.855 104 V N 1.043 120.956 119.914 -0.002 0.000 2.788 104 V HA 0.043 4.163 4.120 -0.000 0.000 0.307 104 V C 0.914 177.018 176.094 0.017 0.000 1.069 104 V CA 0.501 62.828 62.300 0.045 0.000 1.173 104 V CB 0.171 32.045 31.823 0.085 0.000 0.925 104 V HN 0.425 nan 8.190 nan 0.000 0.492 105 K N 2.863 123.284 120.400 0.035 0.000 2.374 105 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 105 K C 0.039 176.651 176.600 0.019 0.000 1.040 105 K CA 0.632 56.930 56.287 0.018 0.000 1.085 105 K CB -0.054 32.458 32.500 0.021 0.000 0.873 105 K HN 1.125 nan 8.250 nan 0.000 0.539 106 N N -1.826 116.895 118.700 0.036 0.000 3.501 106 N HA 0.117 4.857 4.740 -0.000 0.000 0.235 106 N C -0.876 174.670 175.510 0.061 0.000 1.442 106 N CA -0.708 52.360 53.050 0.030 0.000 0.872 106 N CB 0.272 38.776 38.487 0.027 0.000 1.414 106 N HN -0.151 nan 8.380 nan 0.000 0.485 107 L N -0.594 120.656 121.223 0.045 0.000 3.288 107 L HA 0.394 4.733 4.340 -0.000 0.000 0.293 107 L C -0.145 176.746 176.870 0.036 0.000 1.294 107 L CA -0.521 54.364 54.840 0.075 0.000 1.006 107 L CB -0.009 42.086 42.059 0.061 0.000 1.407 107 L HN 0.419 nan 8.230 nan 0.000 0.592 108 K N 2.044 122.454 120.400 0.017 0.000 2.219 108 K HA 0.244 4.564 4.320 -0.000 0.000 0.258 108 K C -2.209 174.353 176.600 -0.063 0.000 1.008 108 K CA -1.365 54.913 56.287 -0.015 0.000 0.928 108 K CB 0.317 32.811 32.500 -0.010 0.000 0.983 108 K HN -0.085 nan 8.250 nan 0.000 0.484 109 P HA 0.170 nan 4.420 nan 0.000 0.286 109 P C -1.474 175.702 177.300 -0.207 0.000 1.261 109 P CA -0.497 62.493 63.100 -0.184 0.000 0.821 109 P CB 1.447 33.078 31.700 -0.115 0.000 1.013 110 A N 4.694 127.266 122.820 -0.413 0.000 2.312 110 A HA 0.694 5.014 4.320 -0.000 0.000 0.326 110 A C -2.357 175.181 177.584 -0.077 0.000 1.172 110 A CA -1.960 49.920 52.037 -0.261 0.000 0.821 110 A CB 0.382 19.197 19.000 -0.308 0.000 1.166 110 A HN 0.414 nan 8.150 nan 0.000 0.493 111 P HA 0.420 nan 4.420 nan 0.000 0.281 111 P C -0.929 176.506 177.300 0.226 0.000 1.249 111 P CA -0.239 62.945 63.100 0.140 0.000 0.810 111 P CB 1.501 33.262 31.700 0.103 0.000 1.008 112 V N 2.904 122.943 119.914 0.208 0.000 2.577 112 V HA 0.393 4.513 4.120 -0.000 0.000 0.303 112 V C 0.118 176.303 176.094 0.151 0.000 1.042 112 V CA -0.493 61.918 62.300 0.185 0.000 0.872 112 V CB 1.769 33.678 31.823 0.144 0.000 0.998 112 V HN 0.548 nan 8.190 nan 0.000 0.423 113 K N 3.440 123.932 120.400 0.152 0.000 2.345 113 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 113 K C -1.760 174.923 176.600 0.140 0.000 0.934 113 K CA -0.536 55.847 56.287 0.159 0.000 0.801 113 K CB 2.353 34.943 32.500 0.150 0.000 1.137 113 K HN 0.488 nan 8.250 nan 0.000 0.424 114 V N 6.344 126.306 119.914 0.081 0.000 2.540 114 V HA 0.685 4.805 4.120 -0.000 0.000 0.302 114 V C -1.880 174.095 176.094 -0.198 0.000 1.035 114 V CA -0.287 61.923 62.300 -0.151 0.000 0.873 114 V CB 1.050 32.692 31.823 -0.301 0.000 0.992 114 V HN 0.813 nan 8.190 nan 0.000 0.428 115 Y N 2.708 122.781 120.300 -0.380 0.000 2.581 115 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 115 Y C -0.887 174.973 175.900 -0.066 0.000 1.108 115 Y CA -1.370 56.605 58.100 -0.209 0.000 1.033 115 Y CB 1.217 39.678 38.460 0.002 0.000 1.318 115 Y HN 0.586 nan 8.280 nan 0.000 0.459 116 D N 2.139 122.729 120.400 0.316 0.000 2.339 116 D HA -0.034 4.606 4.640 -0.000 0.000 0.256 116 D C 0.517 176.958 176.300 0.236 0.000 1.214 116 D CA 0.261 54.432 54.000 0.284 0.000 0.877 116 D CB 0.600 41.615 40.800 0.359 0.000 1.111 116 D HN 0.836 nan 8.370 nan 0.000 0.478 117 Y N 4.716 124.988 120.300 -0.046 0.000 2.139 117 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 117 Y C 0.893 176.710 175.900 -0.137 0.000 1.179 117 Y CA 1.831 59.852 58.100 -0.131 0.000 1.161 117 Y CB -0.060 38.199 38.460 -0.334 0.000 0.970 117 Y HN 0.537 nan 8.280 nan 0.000 0.511 118 Y N -0.573 119.858 120.300 0.218 0.000 2.510 118 Y HA 0.130 4.680 4.550 -0.000 0.000 0.273 118 Y C 0.492 176.445 175.900 0.087 0.000 1.119 118 Y CA 0.342 58.520 58.100 0.130 0.000 1.286 118 Y CB 0.376 38.937 38.460 0.169 0.000 1.061 118 Y HN -0.040 nan 8.280 nan 0.000 0.542 119 E N 0.279 120.630 120.200 0.251 0.000 3.167 119 E HA 0.134 4.484 4.350 -0.000 0.000 0.212 119 E C 0.890 177.635 176.600 0.242 0.000 1.143 119 E CA 0.104 56.633 56.400 0.215 0.000 1.002 119 E CB 0.426 30.253 29.700 0.210 0.000 1.315 119 E HN 0.368 nan 8.360 nan 0.000 0.422 120 T N -2.220 112.431 114.554 0.163 0.000 2.929 120 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 120 T C 1.042 175.867 174.700 0.209 0.000 1.085 120 T CA 0.818 62.995 62.100 0.128 0.000 1.125 120 T CB 0.139 68.950 68.868 -0.095 0.000 0.874 120 T HN 0.027 nan 8.240 nan 0.000 0.494 121 D N 1.795 122.330 120.400 0.225 0.000 2.310 121 D HA -0.006 4.634 4.640 -0.000 0.000 0.212 121 D C 0.561 177.115 176.300 0.424 0.000 0.965 121 D CA 0.748 54.929 54.000 0.302 0.000 0.879 121 D CB 0.010 40.922 40.800 0.186 0.000 0.921 121 D HN 0.663 nan 8.370 nan 0.000 0.510 122 E N 0.279 120.725 120.200 0.412 0.000 2.046 122 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 122 E C -0.391 176.603 176.600 0.656 0.000 0.989 122 E CA -0.352 56.298 56.400 0.416 0.000 0.798 122 E CB 0.614 30.551 29.700 0.396 0.000 1.086 122 E HN 0.066 nan 8.360 nan 0.000 0.399 123 F N 0.619 120.808 119.950 0.398 0.000 2.831 123 F HA 0.849 5.376 4.527 -0.000 0.000 0.318 123 F C -1.687 174.270 175.800 0.262 0.000 1.174 123 F CA -1.273 56.904 58.000 0.295 0.000 0.918 123 F CB 1.116 40.204 39.000 0.147 0.000 1.364 123 F HN 0.258 nan 8.300 nan 0.000 0.475 124 A N 1.190 124.201 122.820 0.318 0.000 2.540 124 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 124 A C -1.865 175.886 177.584 0.277 0.000 1.056 124 A CA -0.580 51.578 52.037 0.201 0.000 0.700 124 A CB 1.252 20.355 19.000 0.172 0.000 1.280 124 A HN 0.816 nan 8.150 nan 0.000 0.398 125 I N 1.838 122.558 120.570 0.249 0.000 2.498 125 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 125 I C -0.625 175.575 176.117 0.139 0.000 1.032 125 I CA -0.530 60.890 61.300 0.200 0.000 1.073 125 I CB 2.130 40.257 38.000 0.211 0.000 1.251 125 I HN 0.621 nan 8.210 nan 0.000 0.426 126 E N 4.598 124.872 120.200 0.123 0.000 2.433 126 E HA 0.564 4.914 4.350 -0.000 0.000 0.273 126 E C -1.240 175.435 176.600 0.125 0.000 0.950 126 E CA -0.740 55.723 56.400 0.105 0.000 0.796 126 E CB 2.588 32.340 29.700 0.087 0.000 1.330 126 E HN 0.499 nan 8.360 nan 0.000 0.455 127 E N 0.075 120.343 120.200 0.114 0.000 2.339 127 E HA 0.593 4.943 4.350 -0.000 0.000 0.262 127 E C -1.100 175.609 176.600 0.182 0.000 0.934 127 E CA -0.896 55.577 56.400 0.122 0.000 0.802 127 E CB 2.251 31.976 29.700 0.042 0.000 1.275 127 E HN 0.444 nan 8.360 nan 0.000 0.427 128 Y N -1.916 118.384 120.300 -0.000 0.000 2.677 128 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 128 Y C -1.387 174.497 175.900 -0.027 0.000 1.196 128 Y CA -0.919 57.166 58.100 -0.024 0.000 1.059 128 Y CB 0.982 39.426 38.460 -0.026 0.000 1.315 128 Y HN 0.511 nan 8.280 nan 0.000 0.455 129 S N 0.911 116.475 115.700 -0.226 0.000 2.638 129 S HA 0.904 5.374 4.470 -0.000 0.000 0.274 129 S C -0.746 173.681 174.600 -0.288 0.000 1.157 129 S CA -0.773 57.239 58.200 -0.314 0.000 0.826 129 S CB 1.277 64.377 63.200 -0.166 0.000 1.139 129 S HN 1.538 nan 8.310 nan 0.000 0.474 130 A N 2.224 124.837 122.820 -0.345 0.000 2.511 130 A HA 0.472 4.791 4.320 -0.000 0.000 0.242 130 A C -1.851 175.326 177.584 -0.678 0.000 1.069 130 A CA -1.159 50.409 52.037 -0.783 0.000 0.763 130 A CB -0.700 17.998 19.000 -0.503 0.000 1.001 130 A HN 0.661 nan 8.150 nan 0.000 0.498 131 P HA 0.077 nan 4.420 nan 0.000 0.237 131 P C -0.756 176.256 177.300 -0.480 0.000 1.701 131 P CA 0.432 63.105 63.100 -0.711 0.000 0.955 131 P CB -0.649 30.499 31.700 -0.920 0.000 1.937 132 F N 0.848 120.775 119.950 -0.040 0.000 2.371 132 F HA 0.163 4.690 4.527 -0.000 0.000 0.329 132 F C 1.709 177.528 175.800 0.032 0.000 1.107 132 F CA -0.630 57.433 58.000 0.105 0.000 1.137 132 F CB 0.856 39.920 39.000 0.107 0.000 1.214 132 F HN 0.011 nan 8.300 nan 0.000 0.536 133 S N 1.106 116.982 115.700 0.294 0.000 2.568 133 S HA 0.155 4.625 4.470 -0.000 0.000 0.282 133 S C -0.123 174.544 174.600 0.112 0.000 1.338 133 S CA -0.898 57.391 58.200 0.147 0.000 1.045 133 S CB 1.270 64.550 63.200 0.132 0.000 0.873 133 S HN 0.580 nan 8.310 nan 0.000 0.516 134 S N -0.195 115.542 115.700 0.062 0.000 2.608 134 S HA 0.325 4.795 4.470 -0.000 0.000 0.291 134 S C 0.429 175.046 174.600 0.028 0.000 1.146 134 S CA -0.653 57.572 58.200 0.041 0.000 1.043 134 S CB 1.358 64.573 63.200 0.025 0.000 1.037 134 S HN 0.810 nan 8.310 nan 0.000 0.520 135 D N 1.423 121.834 120.400 0.019 0.000 2.271 135 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 135 D C 1.068 177.373 176.300 0.008 0.000 0.967 135 D CA 0.518 54.525 54.000 0.011 0.000 0.867 135 D CB 0.140 40.943 40.800 0.005 0.000 0.960 135 D HN 0.404 nan 8.370 nan 0.000 0.509 136 S N 0.000 115.705 115.700 0.008 0.000 2.498 136 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 136 S CA 0.000 58.203 58.200 0.005 0.000 1.107 136 S CB 0.000 63.202 63.200 0.003 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517