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 1uc7_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQTQTHLNFT QIKTVDELNQ ALVEAKGKPV MLDLYADWCV ACKEFEKYTF DATA SEQUENCE SDPQVQKALA DTVLLQANVT ANDAQDVALL KHLNVLGLPT ILFFDGQGQE DATA SEQUENCE HPQARVTGFM DAETFSAHLR DRQP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 Q N -0.156 119.644 119.800 0.000 0.000 2.331 3 Q HA 0.199 4.538 4.340 -0.000 0.000 0.203 3 Q C 0.727 176.728 176.000 0.002 0.000 0.944 3 Q CA 1.903 57.708 55.803 0.003 0.000 0.892 3 Q CB 0.137 28.877 28.738 0.003 0.000 0.983 3 Q HN 1.065 nan 8.270 nan 0.000 0.482 4 T N -3.104 111.446 114.554 -0.006 0.000 2.901 4 T HA 0.663 5.013 4.350 -0.000 0.000 0.293 4 T C -0.983 173.695 174.700 -0.038 0.000 1.084 4 T CA -0.937 61.156 62.100 -0.012 0.000 1.008 4 T CB 2.095 70.956 68.868 -0.011 0.000 1.170 4 T HN 0.066 nan 8.240 nan 0.000 0.509 5 Q N 0.084 119.843 119.800 -0.067 0.000 2.340 5 Q HA 0.491 4.831 4.340 -0.000 0.000 0.276 5 Q C -1.499 174.349 176.000 -0.254 0.000 1.048 5 Q CA -0.656 55.045 55.803 -0.171 0.000 0.832 5 Q CB 2.455 31.058 28.738 -0.227 0.000 1.373 5 Q HN 0.844 nan 8.270 nan 0.000 0.409 6 T N 3.308 117.702 114.554 -0.267 0.000 2.771 6 T HA 0.418 4.768 4.350 -0.000 0.000 0.291 6 T C -0.848 173.665 174.700 -0.311 0.000 0.954 6 T CA -0.356 61.625 62.100 -0.199 0.000 1.045 6 T CB 0.275 69.087 68.868 -0.093 0.000 0.917 6 T HN 0.326 nan 8.240 nan 0.000 0.484 7 H N 1.484 120.565 119.070 0.020 0.000 2.797 7 H HA 0.444 5.000 4.556 -0.000 0.000 0.372 7 H C -0.093 175.231 175.328 -0.006 0.000 1.168 7 H CA -0.892 55.177 56.048 0.036 0.000 1.163 7 H CB 1.450 31.241 29.762 0.048 0.000 1.778 7 H HN 0.398 nan 8.280 nan 0.000 0.551 8 L N 1.731 123.027 121.223 0.122 0.000 2.426 8 L HA 0.029 4.369 4.340 -0.000 0.000 0.271 8 L C 0.741 177.520 176.870 -0.152 0.000 1.169 8 L CA -0.170 54.587 54.840 -0.139 0.000 0.836 8 L CB 0.135 41.937 42.059 -0.428 0.000 1.112 8 L HN 0.457 nan 8.230 nan 0.000 0.465 9 N N 2.847 121.425 118.700 -0.203 0.000 2.602 9 N HA 0.235 4.975 4.740 -0.000 0.000 0.238 9 N C -0.971 174.430 175.510 -0.182 0.000 1.084 9 N CA -0.154 52.828 53.050 -0.114 0.000 0.952 9 N CB 0.046 38.490 38.487 -0.071 0.000 1.244 9 N HN 0.194 nan 8.380 nan 0.000 0.512 10 F N 0.888 120.786 119.950 -0.086 0.000 2.399 10 F HA 0.249 4.776 4.527 -0.000 0.000 0.342 10 F C 1.324 177.075 175.800 -0.080 0.000 1.106 10 F CA -0.271 57.667 58.000 -0.103 0.000 1.196 10 F CB 1.103 40.023 39.000 -0.134 0.000 1.163 10 F HN 0.132 nan 8.300 nan 0.000 0.547 11 T N 4.189 118.821 114.554 0.129 0.000 2.743 11 T HA 0.161 4.510 4.350 -0.000 0.000 0.293 11 T C -0.173 174.558 174.700 0.053 0.000 0.945 11 T CA -0.781 61.352 62.100 0.055 0.000 1.030 11 T CB 0.422 69.299 68.868 0.016 0.000 0.912 11 T HN 0.287 nan 8.240 nan 0.000 0.483 12 Q N 3.301 123.114 119.800 0.022 0.000 2.286 12 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 12 Q C 0.190 176.185 176.000 -0.008 0.000 0.941 12 Q CA -0.182 55.619 55.803 -0.005 0.000 0.912 12 Q CB 1.236 29.963 28.738 -0.018 0.000 1.192 12 Q HN 0.754 nan 8.270 nan 0.000 0.410 13 I N -1.566 118.997 120.570 -0.013 0.000 2.689 13 I HA 0.535 4.705 4.170 -0.000 0.000 0.299 13 I C 0.265 176.377 176.117 -0.007 0.000 1.059 13 I CA -0.903 60.389 61.300 -0.012 0.000 1.055 13 I CB 2.207 40.196 38.000 -0.017 0.000 1.243 13 I HN 0.308 nan 8.210 nan 0.000 0.425 14 K N 2.387 122.784 120.400 -0.005 0.000 2.424 14 K HA 0.252 4.572 4.320 -0.000 0.000 0.198 14 K C 0.502 177.105 176.600 0.004 0.000 1.190 14 K CA 1.188 57.476 56.287 0.003 0.000 0.935 14 K CB 0.443 32.944 32.500 0.003 0.000 1.087 14 K HN 0.928 nan 8.250 nan 0.000 0.524 15 T N -2.959 111.590 114.554 -0.008 0.000 2.926 15 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 15 T C 1.078 175.756 174.700 -0.038 0.000 1.054 15 T CA -0.556 61.533 62.100 -0.018 0.000 1.015 15 T CB 1.358 70.211 68.868 -0.026 0.000 1.167 15 T HN -0.220 nan 8.240 nan 0.000 0.526 16 V N 1.124 120.994 119.914 -0.074 0.000 2.407 16 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 16 V C 2.395 178.403 176.094 -0.144 0.000 1.055 16 V CA 2.057 64.258 62.300 -0.165 0.000 1.049 16 V CB -0.752 30.871 31.823 -0.333 0.000 0.662 16 V HN 0.876 nan 8.190 nan 0.000 0.455 17 D N -0.125 120.213 120.400 -0.103 0.000 2.144 17 D HA -0.152 4.487 4.640 -0.000 0.000 0.200 17 D C 2.178 178.443 176.300 -0.059 0.000 0.978 17 D CA 1.239 55.193 54.000 -0.076 0.000 0.833 17 D CB -0.065 40.702 40.800 -0.056 0.000 0.961 17 D HN 0.589 nan 8.370 nan 0.000 0.470 18 E N 0.294 120.464 120.200 -0.050 0.000 2.150 18 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 18 E C 2.135 178.704 176.600 -0.053 0.000 0.985 18 E CA 0.167 56.542 56.400 -0.042 0.000 0.814 18 E CB -0.007 29.674 29.700 -0.031 0.000 0.752 18 E HN 0.115 nan 8.360 nan 0.000 0.466 19 L N 1.872 123.061 121.223 -0.057 0.000 2.046 19 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 19 L C 1.931 178.742 176.870 -0.099 0.000 1.077 19 L CA 1.923 56.717 54.840 -0.076 0.000 0.747 19 L CB -0.625 41.412 42.059 -0.037 0.000 0.896 19 L HN -0.009 nan 8.230 nan 0.000 0.432 20 N N -1.192 117.464 118.700 -0.075 0.000 2.084 20 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 20 N C 1.864 177.337 175.510 -0.061 0.000 1.030 20 N CA 1.383 54.395 53.050 -0.063 0.000 0.849 20 N CB -0.094 38.364 38.487 -0.048 0.000 1.012 20 N HN 0.387 nan 8.380 nan 0.000 0.423 21 Q N -0.063 119.704 119.800 -0.054 0.000 2.096 21 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 21 Q C 2.064 178.033 176.000 -0.052 0.000 0.982 21 Q CA 1.503 57.279 55.803 -0.045 0.000 0.850 21 Q CB -0.604 28.111 28.738 -0.037 0.000 0.901 21 Q HN 0.553 nan 8.270 nan 0.000 0.422 22 A N 0.687 123.467 122.820 -0.068 0.000 1.930 22 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 22 A C 2.252 179.780 177.584 -0.094 0.000 1.175 22 A CA 0.938 52.929 52.037 -0.076 0.000 0.627 22 A CB -0.622 18.325 19.000 -0.088 0.000 0.815 22 A HN 0.299 nan 8.150 nan 0.000 0.443 23 L N -0.626 120.521 121.223 -0.127 0.000 2.056 23 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 23 L C 2.530 179.362 176.870 -0.063 0.000 1.078 23 L CA 1.022 55.783 54.840 -0.132 0.000 0.749 23 L CB -0.601 41.355 42.059 -0.170 0.000 0.901 23 L HN 0.237 nan 8.230 nan 0.000 0.433 24 V N -0.079 119.806 119.914 -0.047 0.000 2.332 24 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 24 V C 2.481 178.562 176.094 -0.022 0.000 1.055 24 V CA 2.025 64.310 62.300 -0.025 0.000 1.038 24 V CB -0.419 31.392 31.823 -0.021 0.000 0.651 24 V HN 0.422 nan 8.190 nan 0.000 0.450 25 E N 0.507 120.690 120.200 -0.029 0.000 2.204 25 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 25 E C 1.826 178.413 176.600 -0.021 0.000 0.989 25 E CA 1.112 57.498 56.400 -0.024 0.000 0.824 25 E CB -0.307 29.377 29.700 -0.028 0.000 0.756 25 E HN 0.564 nan 8.360 nan 0.000 0.477 26 A N 0.522 123.326 122.820 -0.027 0.000 2.327 26 A HA 0.073 4.393 4.320 -0.000 0.000 0.228 26 A C 0.172 177.755 177.584 -0.002 0.000 1.275 26 A CA -0.240 51.786 52.037 -0.018 0.000 0.875 26 A CB -0.410 18.574 19.000 -0.027 0.000 0.925 26 A HN 0.020 nan 8.150 nan 0.000 0.493 27 K N -0.158 120.241 120.400 -0.001 0.000 2.511 27 K HA 0.130 4.450 4.320 -0.000 0.000 0.277 27 K C 1.276 177.884 176.600 0.013 0.000 1.025 27 K CA 0.924 57.216 56.287 0.009 0.000 1.112 27 K CB -0.081 32.423 32.500 0.006 0.000 0.859 27 K HN 0.743 nan 8.250 nan 0.000 0.485 28 G N 2.566 111.380 108.800 0.023 0.000 2.179 28 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 28 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 28 G C -0.302 174.610 174.900 0.021 0.000 0.977 28 G CA 0.378 45.491 45.100 0.021 0.000 0.641 28 G HN 0.541 nan 8.290 nan 0.000 0.533 29 K N 1.035 121.449 120.400 0.025 0.000 2.318 29 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 29 K C -2.641 173.988 176.600 0.047 0.000 0.942 29 K CA -2.118 54.184 56.287 0.025 0.000 0.808 29 K CB 2.892 35.400 32.500 0.013 0.000 1.189 29 K HN 0.022 nan 8.250 nan 0.000 0.428 30 P HA 0.139 nan 4.420 nan 0.000 0.274 30 P C -0.770 176.599 177.300 0.113 0.000 1.231 30 P CA -0.393 62.765 63.100 0.096 0.000 0.790 30 P CB 0.933 32.681 31.700 0.079 0.000 0.951 31 V N 3.172 123.199 119.914 0.188 0.000 2.709 31 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 31 V C 0.042 176.282 176.094 0.243 0.000 1.062 31 V CA -0.646 61.754 62.300 0.167 0.000 0.901 31 V CB 2.014 33.891 31.823 0.091 0.000 1.003 31 V HN 0.607 nan 8.190 nan 0.000 0.425 32 M N 5.087 124.756 119.600 0.116 0.000 2.321 32 M HA 0.717 5.197 4.480 -0.000 0.000 0.315 32 M C -2.152 174.155 176.300 0.011 0.000 1.052 32 M CA -0.867 54.414 55.300 -0.032 0.000 0.936 32 M CB 1.827 34.379 32.600 -0.080 0.000 1.639 32 M HN 0.629 nan 8.290 nan 0.000 0.433 33 L N 5.052 126.268 121.223 -0.012 0.000 2.319 33 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 33 L C -1.468 175.367 176.870 -0.058 0.000 1.005 33 L CA 0.038 54.900 54.840 0.036 0.000 0.828 33 L CB 1.562 43.725 42.059 0.173 0.000 1.227 33 L HN 0.700 nan 8.230 nan 0.000 0.415 34 D N 4.520 124.868 120.400 -0.088 0.000 2.233 34 D HA 0.400 5.040 4.640 -0.000 0.000 0.240 34 D C -1.084 175.142 176.300 -0.124 0.000 1.074 34 D CA -0.024 53.885 54.000 -0.152 0.000 0.838 34 D CB 0.976 41.596 40.800 -0.299 0.000 1.124 34 D HN 0.585 nan 8.370 nan 0.000 0.475 35 L N 4.488 125.661 121.223 -0.083 0.000 2.265 35 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 35 L C -0.852 175.986 176.870 -0.054 0.000 1.033 35 L CA -1.032 53.776 54.840 -0.053 0.000 0.814 35 L CB 0.769 42.806 42.059 -0.036 0.000 1.203 35 L HN 0.473 nan 8.230 nan 0.000 0.423 36 Y N 3.632 123.809 120.300 -0.205 0.000 2.524 36 Y HA 0.809 5.358 4.550 -0.001 0.000 0.344 36 Y C -0.868 174.832 175.900 -0.334 0.000 1.012 36 Y CA -0.833 57.116 58.100 -0.251 0.000 1.068 36 Y CB 2.024 40.343 38.460 -0.234 0.000 1.249 36 Y HN 0.568 nan 8.280 nan 0.000 0.468 37 A N 3.672 125.650 122.820 -1.404 0.000 2.547 37 A HA 0.350 4.670 4.320 -0.000 0.000 0.297 37 A C -0.473 176.152 177.584 -1.598 0.000 1.056 37 A CA -0.595 50.595 52.037 -1.412 0.000 0.688 37 A CB 1.026 18.808 19.000 -2.030 0.000 1.282 37 A HN 0.818 nan 8.150 nan 0.000 0.400 38 D N 1.222 121.081 120.400 -0.902 0.000 2.264 38 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 38 D C 1.209 177.333 176.300 -0.294 0.000 0.966 38 D CA 1.552 55.305 54.000 -0.411 0.000 0.864 38 D CB 0.115 40.899 40.800 -0.027 0.000 0.933 38 D HN 0.842 nan 8.370 nan 0.000 0.499 39 W N 0.382 121.580 121.300 -0.169 0.000 3.139 39 W HA 0.208 4.868 4.660 -0.000 0.000 0.260 39 W C 0.525 176.970 176.519 -0.122 0.000 1.312 39 W CA -0.614 56.663 57.345 -0.112 0.000 1.606 39 W CB -1.310 28.102 29.460 -0.081 0.000 1.118 39 W HN -0.080 nan 8.180 nan 0.000 0.675 40 C N 3.364 122.416 119.300 -0.412 0.000 2.227 40 C HA 0.393 4.852 4.460 -0.000 0.000 0.333 40 C C 1.886 176.754 174.990 -0.203 0.000 1.145 40 C CA -0.338 58.502 59.018 -0.297 0.000 1.643 40 C CB -0.386 27.029 27.740 -0.542 0.000 2.185 40 C HN 0.129 nan 8.230 nan 0.000 0.497 41 V N 5.882 125.746 119.914 -0.083 0.000 2.295 41 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 41 V C 2.732 178.775 176.094 -0.086 0.000 1.049 41 V CA 2.590 64.846 62.300 -0.073 0.000 1.024 41 V CB -1.154 30.637 31.823 -0.053 0.000 0.648 41 V HN 0.999 nan 8.190 nan 0.000 0.447 42 A N -0.928 121.857 122.820 -0.059 0.000 1.978 42 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 42 A C 2.350 179.999 177.584 0.109 0.000 1.170 42 A CA 2.262 54.286 52.037 -0.022 0.000 0.636 42 A CB -1.068 17.982 19.000 0.082 0.000 0.810 42 A HN 0.626 nan 8.150 nan 0.000 0.448 43 C N -0.699 118.642 119.300 0.068 0.000 2.432 43 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 43 C C 2.664 177.767 174.990 0.188 0.000 1.249 43 C CA 1.217 60.312 59.018 0.128 0.000 1.725 43 C CB -1.050 26.591 27.740 -0.165 0.000 2.028 43 C HN 0.619 nan 8.230 nan 0.000 0.477 44 K N 0.703 121.154 120.400 0.084 0.000 2.097 44 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 44 K C 2.052 178.685 176.600 0.055 0.000 1.049 44 K CA 1.345 57.707 56.287 0.124 0.000 0.933 44 K CB -0.257 32.275 32.500 0.053 0.000 0.717 44 K HN 0.576 nan 8.250 nan 0.000 0.442 45 E N 0.259 120.444 120.200 -0.026 0.000 2.110 45 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 45 E C 1.733 178.358 176.600 0.041 0.000 0.988 45 E CA 0.998 57.333 56.400 -0.108 0.000 0.804 45 E CB -0.049 29.253 29.700 -0.663 0.000 0.745 45 E HN 0.234 nan 8.360 nan 0.000 0.458 46 F N 0.909 120.868 119.950 0.015 0.000 2.075 46 F HA -0.204 4.323 4.527 -0.001 0.000 0.297 46 F C 2.505 178.020 175.800 -0.475 0.000 1.113 46 F CA 1.415 59.262 58.000 -0.256 0.000 1.218 46 F CB 0.037 38.723 39.000 -0.523 0.000 0.984 46 F HN 0.034 nan 8.300 nan 0.000 0.472 47 E N 0.277 120.471 120.200 -0.011 0.000 2.085 47 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 47 E C 2.019 178.651 176.600 0.053 0.000 0.994 47 E CA 1.353 57.806 56.400 0.088 0.000 0.801 47 E CB -0.173 29.554 29.700 0.044 0.000 0.743 47 E HN 0.207 nan 8.360 nan 0.000 0.453 48 K N -1.436 118.925 120.400 -0.066 0.000 2.076 48 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 48 K C 1.204 177.539 176.600 -0.443 0.000 1.051 48 K CA 1.136 57.245 56.287 -0.296 0.000 0.949 48 K CB 0.059 32.247 32.500 -0.521 0.000 0.726 48 K HN 0.206 nan 8.250 nan 0.000 0.443 49 Y N -1.497 118.841 120.300 0.063 0.000 2.483 49 Y HA 0.143 4.693 4.550 -0.000 0.000 0.258 49 Y C 1.984 177.947 175.900 0.105 0.000 1.083 49 Y CA 0.142 58.291 58.100 0.082 0.000 1.283 49 Y CB 0.859 39.355 38.460 0.060 0.000 1.178 49 Y HN -0.021 nan 8.280 nan 0.000 0.515 50 T N -0.492 114.176 114.554 0.190 0.000 3.004 50 T HA 0.026 4.376 4.350 -0.000 0.000 0.243 50 T C 1.105 175.953 174.700 0.246 0.000 1.020 50 T CA 0.627 62.793 62.100 0.110 0.000 1.145 50 T CB -0.254 68.532 68.868 -0.137 0.000 0.876 50 T HN 0.011 nan 8.240 nan 0.000 0.449 51 F N 2.660 122.737 119.950 0.211 0.000 2.604 51 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 51 F C 2.528 178.443 175.800 0.193 0.000 1.131 51 F CA -0.073 58.051 58.000 0.205 0.000 1.457 51 F CB -1.004 38.150 39.000 0.257 0.000 1.095 51 F HN 0.205 nan 8.300 nan 0.000 0.574 52 S N -2.059 113.842 115.700 0.336 0.000 2.548 52 S HA -0.028 4.442 4.470 -0.000 0.000 0.215 52 S C 0.649 175.331 174.600 0.138 0.000 0.976 52 S CA -0.343 57.980 58.200 0.206 0.000 0.908 52 S CB -0.333 62.949 63.200 0.136 0.000 0.781 52 S HN 0.304 nan 8.310 nan 0.000 0.519 53 D N 2.747 123.256 120.400 0.181 0.000 2.390 53 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 53 D C -1.787 174.590 176.300 0.128 0.000 1.144 53 D CA -1.717 52.372 54.000 0.149 0.000 0.880 53 D CB 1.595 42.499 40.800 0.173 0.000 1.182 53 D HN -0.011 nan 8.370 nan 0.000 0.451 54 P HA -0.177 nan 4.420 nan 0.000 0.216 54 P C 1.134 178.480 177.300 0.076 0.000 1.153 54 P CA 1.252 64.391 63.100 0.065 0.000 0.858 54 P CB 0.278 32.005 31.700 0.046 0.000 0.789 55 Q N -0.292 119.561 119.800 0.089 0.000 2.119 55 Q HA -0.091 4.248 4.340 -0.000 0.000 0.201 55 Q C 1.897 177.969 176.000 0.120 0.000 0.972 55 Q CA 1.470 57.326 55.803 0.089 0.000 0.847 55 Q CB -1.218 27.571 28.738 0.084 0.000 0.903 55 Q HN -0.001 nan 8.270 nan 0.000 0.433 56 V N 0.761 120.782 119.914 0.178 0.000 2.358 56 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 56 V C 2.214 178.430 176.094 0.203 0.000 1.047 56 V CA 2.167 64.625 62.300 0.264 0.000 1.035 56 V CB -0.600 31.465 31.823 0.404 0.000 0.658 56 V HN 0.464 nan 8.190 nan 0.000 0.452 57 Q N -0.177 119.712 119.800 0.149 0.000 2.170 57 Q HA -0.244 4.096 4.340 -0.000 0.000 0.203 57 Q C 2.326 178.355 176.000 0.048 0.000 0.976 57 Q CA 1.560 57.412 55.803 0.081 0.000 0.858 57 Q CB -0.223 28.549 28.738 0.057 0.000 0.907 57 Q HN 0.573 nan 8.270 nan 0.000 0.433 58 K N 0.632 121.065 120.400 0.054 0.000 2.103 58 K HA -0.060 4.259 4.320 -0.000 0.000 0.204 58 K C 1.963 178.582 176.600 0.031 0.000 1.052 58 K CA 0.937 57.244 56.287 0.033 0.000 0.945 58 K CB -0.049 32.470 32.500 0.032 0.000 0.722 58 K HN 0.150 nan 8.250 nan 0.000 0.443 59 A N 0.746 123.596 122.820 0.051 0.000 2.067 59 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 59 A C 1.648 179.254 177.584 0.037 0.000 1.158 59 A CA 0.871 52.931 52.037 0.039 0.000 0.661 59 A CB -0.180 18.848 19.000 0.047 0.000 0.801 59 A HN 0.313 nan 8.150 nan 0.000 0.452 60 L N -0.995 120.256 121.223 0.047 0.000 2.700 60 L HA 0.181 4.521 4.340 -0.000 0.000 0.234 60 L C 2.377 179.240 176.870 -0.011 0.000 1.156 60 L CA 0.288 55.145 54.840 0.029 0.000 0.946 60 L CB -0.042 42.033 42.059 0.026 0.000 1.216 60 L HN 0.379 nan 8.230 nan 0.000 0.493 61 A N 0.302 123.118 122.820 -0.007 0.000 1.948 61 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 61 A C 1.184 178.755 177.584 -0.022 0.000 1.177 61 A CA 1.941 53.967 52.037 -0.019 0.000 0.636 61 A CB -0.312 18.682 19.000 -0.010 0.000 0.815 61 A HN 0.414 nan 8.150 nan 0.000 0.449 62 D N -0.949 119.444 120.400 -0.012 0.000 2.525 62 D HA 0.226 4.866 4.640 -0.000 0.000 0.229 62 D C -0.446 175.852 176.300 -0.003 0.000 1.202 62 D CA 0.179 54.173 54.000 -0.010 0.000 0.828 62 D CB 0.554 41.350 40.800 -0.006 0.000 1.008 62 D HN 0.174 nan 8.370 nan 0.000 0.493 63 T N 0.159 114.710 114.554 -0.006 0.000 2.829 63 T HA 0.358 4.708 4.350 -0.000 0.000 0.280 63 T C 0.124 174.811 174.700 -0.022 0.000 0.999 63 T CA -0.637 61.469 62.100 0.010 0.000 0.983 63 T CB 2.207 71.102 68.868 0.045 0.000 0.968 63 T HN -0.249 nan 8.240 nan 0.000 0.446 64 V N 4.731 124.640 119.914 -0.008 0.000 2.470 64 V HA 0.228 4.348 4.120 -0.000 0.000 0.276 64 V C 0.068 176.139 176.094 -0.039 0.000 1.040 64 V CA -0.305 61.977 62.300 -0.031 0.000 1.008 64 V CB 0.125 31.936 31.823 -0.020 0.000 0.990 64 V HN 0.652 nan 8.190 nan 0.000 0.477 65 L N 7.125 128.292 121.223 -0.093 0.000 2.265 65 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 65 L C -0.376 176.538 176.870 0.074 0.000 1.033 65 L CA -0.141 54.634 54.840 -0.108 0.000 0.814 65 L CB 0.882 42.636 42.059 -0.508 0.000 1.203 65 L HN 0.427 nan 8.230 nan 0.000 0.423 66 L N 3.621 124.949 121.223 0.176 0.000 2.333 66 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 66 L C -0.528 176.428 176.870 0.144 0.000 1.010 66 L CA -0.595 54.333 54.840 0.146 0.000 0.818 66 L CB 2.201 44.278 42.059 0.029 0.000 1.306 66 L HN 0.587 nan 8.230 nan 0.000 0.430 67 Q N 1.294 121.102 119.800 0.012 0.000 2.309 67 Q HA 0.724 5.064 4.340 -0.000 0.000 0.273 67 Q C -1.921 174.018 176.000 -0.101 0.000 1.040 67 Q CA -0.600 55.099 55.803 -0.174 0.000 0.834 67 Q CB 2.734 31.175 28.738 -0.495 0.000 1.345 67 Q HN 0.779 nan 8.270 nan 0.000 0.414 68 A N 3.287 126.059 122.820 -0.079 0.000 2.331 68 A HA 0.545 4.865 4.320 -0.000 0.000 0.320 68 A C -1.116 176.465 177.584 -0.006 0.000 1.138 68 A CA -0.685 51.335 52.037 -0.028 0.000 0.790 68 A CB 1.225 20.226 19.000 0.002 0.000 1.206 68 A HN 0.648 nan 8.150 nan 0.000 0.470 69 N N 2.497 121.207 118.700 0.017 0.000 2.527 69 N HA 0.249 4.989 4.740 -0.000 0.000 0.236 69 N C 0.217 175.762 175.510 0.058 0.000 0.999 69 N CA -0.261 52.834 53.050 0.076 0.000 0.935 69 N CB 1.400 39.932 38.487 0.075 0.000 1.132 69 N HN 0.639 nan 8.380 nan 0.000 0.511 70 V N 1.314 121.248 119.914 0.034 0.000 3.331 70 V HA 0.176 4.296 4.120 -0.000 0.000 0.332 70 V C 1.457 177.669 176.094 0.197 0.000 1.341 70 V CA -0.070 62.285 62.300 0.092 0.000 1.218 70 V CB -0.773 31.110 31.823 0.101 0.000 1.152 70 V HN 0.398 nan 8.190 nan 0.000 0.445 71 T N 2.063 116.702 114.554 0.142 0.000 2.607 71 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 71 T C 2.193 177.141 174.700 0.414 0.000 1.049 71 T CA 2.646 64.950 62.100 0.341 0.000 1.162 71 T CB -0.455 68.514 68.868 0.168 0.000 0.863 71 T HN 0.831 nan 8.240 nan 0.000 0.424 72 A N 1.063 124.010 122.820 0.212 0.000 1.948 72 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 72 A C 1.275 178.927 177.584 0.114 0.000 1.177 72 A CA 1.793 53.912 52.037 0.137 0.000 0.636 72 A CB -0.898 18.155 19.000 0.088 0.000 0.815 72 A HN 0.794 nan 8.150 nan 0.000 0.449 73 N N -0.340 118.446 118.700 0.144 0.000 2.783 73 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 73 N C -0.892 174.651 175.510 0.054 0.000 1.089 73 N CA 0.469 53.581 53.050 0.104 0.000 0.690 73 N CB -1.062 37.453 38.487 0.045 0.000 0.991 73 N HN 0.792 nan 8.380 nan 0.000 0.552 74 D N -0.783 119.650 120.400 0.055 0.000 2.478 74 D HA 0.521 5.161 4.640 -0.000 0.000 0.269 74 D C 1.435 177.754 176.300 0.032 0.000 1.232 74 D CA 0.054 54.075 54.000 0.035 0.000 1.059 74 D CB 0.107 40.927 40.800 0.032 0.000 1.104 74 D HN 0.083 nan 8.370 nan 0.000 0.566 75 A N -0.702 122.132 122.820 0.023 0.000 1.948 75 A HA -0.260 4.059 4.320 -0.000 0.000 0.220 75 A C 2.037 179.636 177.584 0.024 0.000 1.177 75 A CA 1.593 53.642 52.037 0.020 0.000 0.636 75 A CB -0.795 18.213 19.000 0.014 0.000 0.815 75 A HN 0.508 nan 8.150 nan 0.000 0.449 76 Q N -0.124 119.691 119.800 0.024 0.000 2.172 76 Q HA -0.110 4.229 4.340 -0.000 0.000 0.200 76 Q C 1.434 177.455 176.000 0.036 0.000 0.964 76 Q CA 1.382 57.199 55.803 0.023 0.000 0.855 76 Q CB -0.413 28.335 28.738 0.016 0.000 0.918 76 Q HN 0.681 nan 8.270 nan 0.000 0.444 77 D N -0.016 120.412 120.400 0.047 0.000 2.097 77 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 77 D C 2.084 178.426 176.300 0.070 0.000 0.984 77 D CA 0.799 54.838 54.000 0.065 0.000 0.826 77 D CB -0.031 40.821 40.800 0.085 0.000 0.973 77 D HN 0.028 nan 8.370 nan 0.000 0.460 78 V N 1.799 121.750 119.914 0.060 0.000 2.332 78 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 78 V C 2.602 178.732 176.094 0.060 0.000 1.055 78 V CA 1.851 64.185 62.300 0.057 0.000 1.038 78 V CB -0.849 30.999 31.823 0.041 0.000 0.651 78 V HN 0.173 nan 8.190 nan 0.000 0.450 79 A N -0.206 122.645 122.820 0.052 0.000 1.902 79 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 79 A C 2.169 179.805 177.584 0.087 0.000 1.181 79 A CA 2.086 54.156 52.037 0.056 0.000 0.623 79 A CB -0.559 18.459 19.000 0.030 0.000 0.818 79 A HN 0.458 nan 8.150 nan 0.000 0.443 80 L N -0.178 121.094 121.223 0.082 0.000 2.046 80 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 80 L C 2.258 179.216 176.870 0.146 0.000 1.077 80 L CA 1.669 56.579 54.840 0.118 0.000 0.747 80 L CB -0.467 41.643 42.059 0.085 0.000 0.896 80 L HN 0.403 nan 8.230 nan 0.000 0.432 81 L N -0.837 120.450 121.223 0.107 0.000 2.083 81 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 81 L C 2.556 179.477 176.870 0.086 0.000 1.083 81 L CA 1.340 56.235 54.840 0.092 0.000 0.752 81 L CB -0.609 41.501 42.059 0.085 0.000 0.899 81 L HN 0.248 nan 8.230 nan 0.000 0.433 82 K N -0.899 119.556 120.400 0.093 0.000 2.103 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 82 K C 2.132 178.790 176.600 0.097 0.000 1.052 82 K CA 1.287 57.622 56.287 0.080 0.000 0.945 82 K CB -0.241 32.304 32.500 0.075 0.000 0.722 82 K HN 0.265 nan 8.250 nan 0.000 0.443 83 H N 1.067 120.162 119.070 0.042 0.000 2.387 83 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 83 H C 1.561 176.924 175.328 0.060 0.000 1.090 83 H CA 1.484 57.560 56.048 0.047 0.000 1.332 83 H CB -0.068 29.722 29.762 0.047 0.000 1.386 83 H HN 0.041 nan 8.280 nan 0.000 0.516 84 L N -0.381 120.806 121.223 -0.061 0.000 2.509 84 L HA 0.018 4.358 4.340 -0.000 0.000 0.222 84 L C 0.683 177.521 176.870 -0.054 0.000 1.123 84 L CA 0.621 55.406 54.840 -0.092 0.000 0.856 84 L CB -0.212 41.873 42.059 0.044 0.000 0.985 84 L HN 0.409 nan 8.230 nan 0.000 0.456 85 N N 0.220 118.907 118.700 -0.022 0.000 2.746 85 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 85 N C -0.974 174.541 175.510 0.009 0.000 1.055 85 N CA 0.225 53.271 53.050 -0.007 0.000 0.699 85 N CB -1.187 37.285 38.487 -0.025 0.000 0.919 85 N HN 0.004 nan 8.380 nan 0.000 0.548 86 V N 1.990 121.920 119.914 0.026 0.000 2.427 86 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 86 V C 1.742 177.862 176.094 0.043 0.000 1.034 86 V CA -0.657 61.664 62.300 0.035 0.000 0.893 86 V CB 1.656 33.504 31.823 0.043 0.000 0.982 86 V HN 0.302 nan 8.190 nan 0.000 0.452 87 L N 3.353 124.602 121.223 0.043 0.000 2.127 87 L HA 0.416 4.756 4.340 -0.000 0.000 0.203 87 L C 1.123 178.030 176.870 0.062 0.000 1.080 87 L CA 1.218 56.086 54.840 0.047 0.000 0.768 87 L CB -0.084 42.000 42.059 0.042 0.000 0.924 87 L HN 0.821 nan 8.230 nan 0.000 0.444 88 G N -1.134 107.707 108.800 0.068 0.000 2.550 88 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 88 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 88 G C -1.701 173.243 174.900 0.074 0.000 1.402 88 G CA -0.713 44.442 45.100 0.091 0.000 0.784 88 G HN -0.150 nan 8.290 nan 0.000 0.482 89 L N 1.319 122.586 121.223 0.075 0.000 2.334 89 L HA 0.572 4.911 4.340 -0.000 0.000 0.272 89 L C -1.713 175.178 176.870 0.035 0.000 1.020 89 L CA -1.695 53.151 54.840 0.010 0.000 0.812 89 L CB 2.016 44.004 42.059 -0.118 0.000 1.264 89 L HN 0.398 nan 8.230 nan 0.000 0.439 90 P HA 0.322 nan 4.420 nan 0.000 0.279 90 P C -1.065 176.258 177.300 0.038 0.000 1.252 90 P CA -0.274 62.846 63.100 0.033 0.000 0.811 90 P CB 1.660 33.441 31.700 0.135 0.000 1.035 91 T N 1.754 116.302 114.554 -0.009 0.000 3.071 91 T HA 0.488 4.838 4.350 -0.000 0.000 0.311 91 T C -0.262 174.408 174.700 -0.049 0.000 1.042 91 T CA -0.310 61.791 62.100 0.001 0.000 1.028 91 T CB 0.574 69.451 68.868 0.016 0.000 1.068 91 T HN 0.247 nan 8.240 nan 0.000 0.451 92 I N 4.017 124.558 120.570 -0.049 0.000 2.406 92 I HA 0.477 4.646 4.170 -0.000 0.000 0.290 92 I C -1.043 174.984 176.117 -0.150 0.000 0.999 92 I CA -0.936 60.285 61.300 -0.132 0.000 1.124 92 I CB 1.560 39.484 38.000 -0.126 0.000 1.289 92 I HN 0.327 nan 8.210 nan 0.000 0.441 93 L N 6.299 127.377 121.223 -0.242 0.000 2.330 93 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 93 L C -0.922 175.675 176.870 -0.455 0.000 1.013 93 L CA -0.240 54.468 54.840 -0.221 0.000 0.816 93 L CB 1.146 43.119 42.059 -0.143 0.000 1.287 93 L HN 0.268 nan 8.230 nan 0.000 0.435 94 F N 1.239 121.116 119.950 -0.121 0.000 2.529 94 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 94 F C -0.573 175.110 175.800 -0.196 0.000 1.118 94 F CA -0.443 57.541 58.000 -0.025 0.000 0.915 94 F CB 1.448 40.457 39.000 0.014 0.000 1.161 94 F HN 0.086 nan 8.300 nan 0.000 0.445 95 F N 1.026 121.112 119.950 0.226 0.000 2.522 95 F HA 0.438 4.965 4.527 -0.000 0.000 0.324 95 F C 0.093 175.983 175.800 0.150 0.000 1.077 95 F CA -1.159 56.958 58.000 0.195 0.000 0.944 95 F CB 1.266 40.339 39.000 0.121 0.000 1.175 95 F HN 0.448 nan 8.300 nan 0.000 0.468 96 D N -0.044 120.555 120.400 0.331 0.000 2.478 96 D HA 0.308 4.948 4.640 -0.000 0.000 0.269 96 D C 1.359 177.757 176.300 0.163 0.000 1.232 96 D CA -0.586 53.518 54.000 0.173 0.000 1.059 96 D CB 0.237 41.139 40.800 0.169 0.000 1.104 96 D HN 0.611 nan 8.370 nan 0.000 0.566 97 G N -1.421 107.439 108.800 0.099 0.000 2.625 97 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.214 97 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.214 97 G C 0.882 175.828 174.900 0.078 0.000 1.132 97 G CA 0.325 45.470 45.100 0.075 0.000 0.782 97 G HN 0.316 nan 8.290 nan 0.000 0.538 98 Q N -0.419 119.444 119.800 0.104 0.000 2.319 98 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 98 Q C 1.624 177.689 176.000 0.108 0.000 0.896 98 Q CA 0.520 56.378 55.803 0.092 0.000 0.942 98 Q CB 0.513 29.306 28.738 0.092 0.000 1.083 98 Q HN 0.497 nan 8.270 nan 0.000 0.510 99 G N 1.500 110.389 108.800 0.147 0.000 2.136 99 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.242 99 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.242 99 G C 0.004 175.079 174.900 0.292 0.000 0.989 99 G CA 0.330 45.529 45.100 0.165 0.000 0.682 99 G HN 0.297 nan 8.290 nan 0.000 0.522 100 Q N 0.544 120.529 119.800 0.308 0.000 2.282 100 Q HA 0.614 4.954 4.340 -0.000 0.000 0.260 100 Q C 0.219 176.382 176.000 0.271 0.000 0.964 100 Q CA -0.659 55.303 55.803 0.266 0.000 0.880 100 Q CB 0.912 29.715 28.738 0.108 0.000 1.286 100 Q HN 0.421 nan 8.270 nan 0.000 0.445 101 E N 2.222 122.455 120.200 0.056 0.000 2.374 101 E HA 0.063 4.413 4.350 -0.000 0.000 0.260 101 E C -0.821 175.683 176.600 -0.160 0.000 1.101 101 E CA -0.105 56.090 56.400 -0.342 0.000 0.907 101 E CB 0.524 29.870 29.700 -0.589 0.000 1.014 101 E HN 0.666 nan 8.360 nan 0.000 0.427 102 H N 3.940 122.909 119.070 -0.169 0.000 2.645 102 H HA 0.171 4.727 4.556 -0.000 0.000 0.257 102 H C -1.860 173.441 175.328 -0.046 0.000 1.269 102 H CA -1.770 54.238 56.048 -0.067 0.000 1.409 102 H CB 1.421 31.163 29.762 -0.034 0.000 1.434 102 H HN 0.392 nan 8.280 nan 0.000 0.505 103 P HA -0.211 nan 4.420 nan 0.000 0.217 103 P C 1.356 178.688 177.300 0.053 0.000 1.151 103 P CA 1.441 64.544 63.100 0.006 0.000 0.849 103 P CB 0.363 32.048 31.700 -0.025 0.000 0.787 104 Q N -1.369 118.465 119.800 0.056 0.000 2.364 104 Q HA -0.001 4.338 4.340 -0.000 0.000 0.207 104 Q C 1.860 177.913 176.000 0.088 0.000 0.970 104 Q CA 1.144 56.983 55.803 0.060 0.000 0.888 104 Q CB -0.365 28.395 28.738 0.037 0.000 0.951 104 Q HN 0.222 nan 8.270 nan 0.000 0.469 105 A N 0.659 123.547 122.820 0.113 0.000 2.275 105 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 105 A C 0.413 178.231 177.584 0.391 0.000 1.201 105 A CA -0.225 51.892 52.037 0.132 0.000 0.843 105 A CB 0.095 19.065 19.000 -0.049 0.000 0.873 105 A HN 0.113 nan 8.150 nan 0.000 0.492 106 R N -0.383 120.296 120.500 0.299 0.000 2.698 106 R HA 0.280 4.620 4.340 -0.000 0.000 0.266 106 R C -0.918 175.525 176.300 0.238 0.000 1.026 106 R CA 0.142 56.413 56.100 0.285 0.000 1.102 106 R CB 0.544 30.930 30.300 0.143 0.000 0.978 106 R HN 0.098 nan 8.270 nan 0.000 0.436 107 V N 2.258 122.300 119.914 0.213 0.000 2.417 107 V HA 0.174 4.293 4.120 -0.000 0.000 0.291 107 V C 0.854 177.021 176.094 0.121 0.000 1.024 107 V CA -0.260 62.113 62.300 0.121 0.000 0.861 107 V CB 1.644 33.572 31.823 0.175 0.000 0.985 107 V HN 1.037 nan 8.190 nan 0.000 0.436 108 T N 0.099 114.726 114.554 0.121 0.000 3.091 108 T HA 0.470 4.820 4.350 -0.000 0.000 0.277 108 T C 0.432 175.217 174.700 0.142 0.000 0.996 108 T CA 0.310 62.478 62.100 0.114 0.000 0.897 108 T CB 0.498 69.418 68.868 0.088 0.000 1.109 108 T HN 0.892 nan 8.240 nan 0.000 0.534 109 G N 0.654 109.565 108.800 0.185 0.000 2.690 109 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 109 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 109 G C -1.463 173.581 174.900 0.240 0.000 1.403 109 G CA -1.057 44.155 45.100 0.188 0.000 0.864 109 G HN 0.201 nan 8.290 nan 0.000 0.480 110 F N 0.762 120.698 119.950 -0.023 0.000 2.553 110 F HA 0.636 5.163 4.527 -0.000 0.000 0.356 110 F C 0.334 175.936 175.800 -0.330 0.000 1.142 110 F CA 0.030 57.784 58.000 -0.411 0.000 1.322 110 F CB 0.536 39.283 39.000 -0.421 0.000 1.126 110 F HN 0.202 nan 8.300 nan 0.000 0.599 111 M N 5.157 123.665 119.600 -1.819 0.000 2.324 111 M HA 0.208 4.688 4.480 -0.000 0.000 0.288 111 M C -1.111 174.340 176.300 -1.415 0.000 1.097 111 M CA -1.042 53.618 55.300 -1.065 0.000 0.928 111 M CB 2.146 34.624 32.600 -0.204 0.000 1.648 111 M HN 0.610 nan 8.290 nan 0.000 0.460 112 D N 1.718 121.665 120.400 -0.755 0.000 2.371 112 D HA 0.388 5.027 4.640 -0.000 0.000 0.242 112 D C 1.107 177.351 176.300 -0.093 0.000 1.218 112 D CA -0.333 53.465 54.000 -0.336 0.000 0.945 112 D CB 0.640 41.403 40.800 -0.062 0.000 1.137 112 D HN 0.624 nan 8.370 nan 0.000 0.464 113 A N 0.168 123.014 122.820 0.043 0.000 1.917 113 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 113 A C 1.961 179.639 177.584 0.157 0.000 1.182 113 A CA 1.851 53.977 52.037 0.150 0.000 0.633 113 A CB -0.902 18.188 19.000 0.149 0.000 0.819 113 A HN 0.731 nan 8.150 nan 0.000 0.448 114 E N -1.268 118.988 120.200 0.093 0.000 2.072 114 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 114 E C 2.115 178.762 176.600 0.078 0.000 0.985 114 E CA 1.534 57.980 56.400 0.076 0.000 0.801 114 E CB -0.281 29.448 29.700 0.048 0.000 0.750 114 E HN 0.613 nan 8.360 nan 0.000 0.452 115 T N 0.851 115.444 114.554 0.065 0.000 2.821 115 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 115 T C 1.447 176.234 174.700 0.144 0.000 1.046 115 T CA 0.755 62.896 62.100 0.068 0.000 1.139 115 T CB -0.266 68.610 68.868 0.014 0.000 0.871 115 T HN 0.110 nan 8.240 nan 0.000 0.454 116 F N 1.633 121.601 119.950 0.030 0.000 2.206 116 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 116 F C 2.686 178.582 175.800 0.159 0.000 1.090 116 F CA 1.048 59.122 58.000 0.123 0.000 1.323 116 F CB -0.607 38.496 39.000 0.173 0.000 1.028 116 F HN 0.080 nan 8.300 nan 0.000 0.492 117 S N -0.060 115.721 115.700 0.136 0.000 2.382 117 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 117 S C 2.286 176.865 174.600 -0.036 0.000 1.027 117 S CA 1.194 59.415 58.200 0.035 0.000 0.991 117 S CB -0.680 62.572 63.200 0.087 0.000 0.823 117 S HN 0.450 nan 8.310 nan 0.000 0.469 118 A N 0.176 122.994 122.820 -0.004 0.000 1.930 118 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 118 A C 1.919 179.460 177.584 -0.072 0.000 1.175 118 A CA 1.898 53.919 52.037 -0.027 0.000 0.627 118 A CB -1.260 17.742 19.000 0.004 0.000 0.815 118 A HN 0.791 nan 8.150 nan 0.000 0.443 119 H N -0.009 118.960 119.070 -0.168 0.000 2.352 119 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 119 H C 1.775 176.891 175.328 -0.352 0.000 1.097 119 H CA 2.021 57.927 56.048 -0.236 0.000 1.311 119 H CB -0.203 29.420 29.762 -0.232 0.000 1.377 119 H HN 0.373 nan 8.280 nan 0.000 0.504 120 L N -0.200 120.829 121.223 -0.322 0.000 2.017 120 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 120 L C 2.826 179.534 176.870 -0.270 0.000 1.073 120 L CA 1.665 56.297 54.840 -0.347 0.000 0.745 120 L CB -0.467 41.433 42.059 -0.264 0.000 0.894 120 L HN 0.289 nan 8.230 nan 0.000 0.432 121 R N 0.168 120.552 120.500 -0.193 0.000 2.073 121 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 121 R C 1.650 177.846 176.300 -0.173 0.000 1.134 121 R CA 2.012 58.024 56.100 -0.146 0.000 0.952 121 R CB -0.044 30.198 30.300 -0.096 0.000 0.850 121 R HN 0.376 nan 8.270 nan 0.000 0.433 122 D N -0.745 119.529 120.400 -0.209 0.000 2.301 122 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 122 D C 1.534 177.659 176.300 -0.291 0.000 0.979 122 D CA 0.592 54.466 54.000 -0.210 0.000 0.874 122 D CB 0.256 40.954 40.800 -0.171 0.000 0.968 122 D HN 0.165 nan 8.370 nan 0.000 0.510 123 R N 0.186 120.406 120.500 -0.466 0.000 2.369 123 R HA 0.134 4.474 4.340 -0.000 0.000 0.210 123 R C 0.888 176.847 176.300 -0.569 0.000 0.881 123 R CA -0.173 55.587 56.100 -0.567 0.000 1.031 123 R CB -0.229 29.509 30.300 -0.936 0.000 1.184 123 R HN 0.213 nan 8.270 nan 0.000 0.581 124 Q N 2.927 122.377 119.800 -0.584 0.000 2.274 124 Q HA 0.122 4.461 4.340 -0.000 0.000 0.280 124 Q C -2.008 173.786 176.000 -0.343 0.000 1.047 124 Q CA -1.247 54.233 55.803 -0.537 0.000 0.907 124 Q CB 0.721 29.220 28.738 -0.398 0.000 1.171 124 Q HN -0.057 nan 8.270 nan 0.000 0.381 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 62.865 63.100 -0.391 0.000 0.800 125 P CB 0.000 31.219 31.700 -0.802 0.000 0.726