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 1sct_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAAVAKVCG SEAIKANLRR SWGVLSADIE ATGLMLMSNL FTLRPDTKTY DATA SEQUENCE FTRLGDVQKG KANSKLRGHA ITLTYALNNF VDSLDDPSRL KCVVEKFAVN DATA SEQUENCE HINRKISGDA FGAIVEPMKE TLKARMGNYY SDDVAGAWAA LVGVVQAAL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.064 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 1 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 2 D N 1.496 121.872 120.400 -0.040 0.000 2.144 2 D HA -0.017 4.623 4.640 0.000 0.000 0.200 2 D C 2.064 178.341 176.300 -0.039 0.000 0.978 2 D CA 1.775 55.753 54.000 -0.037 0.000 0.833 2 D CB 0.130 40.913 40.800 -0.029 0.000 0.961 2 D HN 0.532 nan 8.370 nan 0.000 0.470 3 A N 0.939 123.737 122.820 -0.036 0.000 1.897 3 A HA 0.061 4.381 4.320 0.000 0.000 0.215 3 A C 2.292 179.851 177.584 -0.043 0.000 1.181 3 A CA 1.796 53.812 52.037 -0.035 0.000 0.620 3 A CB -0.518 18.465 19.000 -0.029 0.000 0.821 3 A HN 0.215 nan 8.150 nan 0.000 0.443 4 A N -0.493 122.297 122.820 -0.050 0.000 1.898 4 A HA 0.019 4.339 4.320 0.000 0.000 0.216 4 A C 2.220 179.758 177.584 -0.076 0.000 1.181 4 A CA 1.678 53.678 52.037 -0.061 0.000 0.620 4 A CB -0.970 17.989 19.000 -0.069 0.000 0.819 4 A HN 0.343 nan 8.150 nan 0.000 0.442 5 V N -0.057 119.809 119.914 -0.079 0.000 2.287 5 V HA -0.305 3.815 4.120 0.000 0.000 0.248 5 V C 3.069 179.120 176.094 -0.072 0.000 1.053 5 V CA 2.160 64.408 62.300 -0.086 0.000 1.027 5 V CB -1.154 30.625 31.823 -0.073 0.000 0.646 5 V HN 0.624 nan 8.190 nan 0.000 0.447 6 A N -1.116 121.671 122.820 -0.056 0.000 1.972 6 A HA -0.204 4.116 4.320 0.000 0.000 0.219 6 A C 2.300 179.854 177.584 -0.050 0.000 1.169 6 A CA 1.600 53.608 52.037 -0.048 0.000 0.635 6 A CB -0.441 18.536 19.000 -0.038 0.000 0.810 6 A HN 0.373 nan 8.150 nan 0.000 0.446 7 K N -0.292 120.076 120.400 -0.052 0.000 2.032 7 K HA -0.129 4.191 4.320 0.000 0.000 0.209 7 K C 2.079 178.641 176.600 -0.063 0.000 1.048 7 K CA 1.750 58.006 56.287 -0.052 0.000 0.927 7 K CB -0.767 31.702 32.500 -0.051 0.000 0.712 7 K HN 0.424 nan 8.250 nan 0.000 0.441 8 V N -0.113 119.752 119.914 -0.082 0.000 2.379 8 V HA -0.151 3.969 4.120 0.000 0.000 0.243 8 V C 2.185 178.225 176.094 -0.090 0.000 1.035 8 V CA 1.463 63.703 62.300 -0.100 0.000 1.035 8 V CB -0.326 31.415 31.823 -0.137 0.000 0.673 8 V HN 0.320 nan 8.190 nan 0.000 0.457 9 C N 1.760 121.012 119.300 -0.081 0.000 2.432 9 C HA 0.119 4.579 4.460 0.000 0.000 0.282 9 C C 2.626 177.584 174.990 -0.052 0.000 1.388 9 C CA 0.837 59.815 59.018 -0.066 0.000 1.777 9 C CB -1.780 25.925 27.740 -0.058 0.000 1.882 9 C HN 0.754 nan 8.230 nan 0.000 0.520 10 G N -0.914 107.856 108.800 -0.049 0.000 2.985 10 G HA2 0.088 4.048 3.960 0.000 0.000 0.209 10 G HA3 0.088 4.048 3.960 0.000 0.000 0.209 10 G C 0.590 175.467 174.900 -0.038 0.000 1.165 10 G CA 0.485 45.562 45.100 -0.039 0.000 0.776 10 G HN 0.486 nan 8.290 nan 0.000 0.541 11 S N -0.047 115.625 115.700 -0.046 0.000 2.438 11 S HA 0.301 4.771 4.470 0.000 0.000 0.316 11 S C 1.005 175.578 174.600 -0.045 0.000 1.084 11 S CA -0.522 57.652 58.200 -0.043 0.000 1.107 11 S CB 1.231 64.401 63.200 -0.049 0.000 0.981 11 S HN 0.374 nan 8.310 nan 0.000 0.466 12 E N 3.394 123.573 120.200 -0.035 0.000 2.204 12 E HA -0.109 4.241 4.350 0.000 0.000 0.194 12 E C 2.053 178.633 176.600 -0.035 0.000 0.989 12 E CA 1.147 57.528 56.400 -0.032 0.000 0.824 12 E CB -0.050 29.636 29.700 -0.023 0.000 0.756 12 E HN 0.788 nan 8.360 nan 0.000 0.477 13 A N 1.162 123.961 122.820 -0.035 0.000 1.872 13 A HA -0.118 4.202 4.320 0.000 0.000 0.214 13 A C 2.147 179.702 177.584 -0.048 0.000 1.187 13 A CA 0.792 52.809 52.037 -0.034 0.000 0.614 13 A CB -0.429 18.553 19.000 -0.029 0.000 0.826 13 A HN 0.105 nan 8.150 nan 0.000 0.442 14 I N -0.422 120.111 120.570 -0.062 0.000 2.179 14 I HA -0.288 3.882 4.170 0.000 0.000 0.242 14 I C 2.476 178.522 176.117 -0.118 0.000 1.088 14 I CA 1.669 62.912 61.300 -0.095 0.000 1.357 14 I CB -0.266 37.673 38.000 -0.101 0.000 1.051 14 I HN 0.293 nan 8.210 nan 0.000 0.409 15 K N 0.821 121.164 120.400 -0.096 0.000 2.057 15 K HA -0.149 4.171 4.320 0.000 0.000 0.207 15 K C 2.262 178.824 176.600 -0.064 0.000 1.049 15 K CA 1.549 57.781 56.287 -0.092 0.000 0.931 15 K CB -0.311 32.149 32.500 -0.067 0.000 0.714 15 K HN 0.309 nan 8.250 nan 0.000 0.440 16 A N 1.927 124.723 122.820 -0.042 0.000 1.902 16 A HA -0.198 4.123 4.320 0.000 0.000 0.217 16 A C 1.844 179.422 177.584 -0.009 0.000 1.181 16 A CA 1.700 53.726 52.037 -0.018 0.000 0.623 16 A CB -0.484 18.507 19.000 -0.015 0.000 0.818 16 A HN 0.235 nan 8.150 nan 0.000 0.443 17 N N -0.043 118.642 118.700 -0.025 0.000 2.216 17 N HA -0.039 4.702 4.740 0.000 0.000 0.183 17 N C 1.696 177.213 175.510 0.011 0.000 1.017 17 N CA 1.140 54.189 53.050 -0.001 0.000 0.861 17 N CB -0.382 38.095 38.487 -0.017 0.000 0.986 17 N HN 0.503 nan 8.380 nan 0.000 0.428 18 L N 0.766 121.922 121.223 -0.113 0.000 2.056 18 L HA -0.077 4.263 4.340 0.000 0.000 0.207 18 L C 2.519 179.433 176.870 0.073 0.000 1.078 18 L CA 1.026 55.741 54.840 -0.208 0.000 0.749 18 L CB -0.218 41.561 42.059 -0.467 0.000 0.901 18 L HN 0.080 nan 8.230 nan 0.000 0.433 19 R N 0.012 120.547 120.500 0.059 0.000 2.073 19 R HA -0.142 4.198 4.340 0.000 0.000 0.229 19 R C 2.455 178.861 176.300 0.177 0.000 1.120 19 R CA 1.426 57.613 56.100 0.145 0.000 0.967 19 R CB -0.240 30.105 30.300 0.076 0.000 0.862 19 R HN 0.420 nan 8.270 nan 0.000 0.436 20 R N 0.629 121.197 120.500 0.114 0.000 2.090 20 R HA -0.042 4.298 4.340 0.000 0.000 0.228 20 R C 2.110 178.478 176.300 0.112 0.000 1.110 20 R CA 1.878 58.026 56.100 0.079 0.000 0.973 20 R CB -0.334 29.989 30.300 0.039 0.000 0.869 20 R HN 0.123 nan 8.270 nan 0.000 0.440 21 S N 0.200 116.025 115.700 0.209 0.000 2.387 21 S HA -0.150 4.320 4.470 0.000 0.000 0.226 21 S C 1.858 176.628 174.600 0.282 0.000 1.026 21 S CA 0.397 58.755 58.200 0.263 0.000 0.972 21 S CB -1.027 62.431 63.200 0.429 0.000 0.814 21 S HN 0.598 nan 8.310 nan 0.000 0.477 22 W N 2.803 124.266 121.300 0.271 0.000 2.338 22 W HA -0.133 4.527 4.660 0.000 0.000 0.304 22 W C 2.165 178.739 176.519 0.091 0.000 1.212 22 W CA 1.381 58.852 57.345 0.210 0.000 1.264 22 W CB -0.910 28.672 29.460 0.203 0.000 1.142 22 W HN 0.469 nan 8.180 nan 0.000 0.512 23 G N 0.822 109.609 108.800 -0.021 0.000 2.505 23 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 23 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 23 G C 1.381 176.147 174.900 -0.222 0.000 1.145 23 G CA 1.971 46.996 45.100 -0.124 0.000 0.761 23 G HN 0.255 nan 8.290 nan 0.000 0.571 24 V N 0.367 120.178 119.914 -0.172 0.000 2.302 24 V HA -0.027 4.093 4.120 0.000 0.000 0.243 24 V C 2.770 178.706 176.094 -0.263 0.000 1.036 24 V CA 1.024 63.224 62.300 -0.167 0.000 1.020 24 V CB -0.484 31.295 31.823 -0.074 0.000 0.657 24 V HN 0.209 nan 8.190 nan 0.000 0.453 25 L N 1.403 122.421 121.223 -0.341 0.000 2.081 25 L HA -0.165 4.175 4.340 0.000 0.000 0.212 25 L C 2.664 179.158 176.870 -0.628 0.000 1.080 25 L CA 2.466 57.038 54.840 -0.446 0.000 0.754 25 L CB -1.238 40.547 42.059 -0.457 0.000 0.893 25 L HN 0.600 nan 8.230 nan 0.000 0.433 26 S N -1.362 113.782 115.700 -0.926 0.000 2.555 26 S HA -0.012 4.458 4.470 0.000 0.000 0.230 26 S C 2.035 176.423 174.600 -0.354 0.000 0.978 26 S CA 0.529 58.278 58.200 -0.752 0.000 0.934 26 S CB -0.475 62.234 63.200 -0.818 0.000 0.766 26 S HN 0.319 nan 8.310 nan 0.000 0.533 27 A N 1.029 123.682 122.820 -0.279 0.000 2.019 27 A HA 0.030 4.350 4.320 0.000 0.000 0.219 27 A C 1.012 178.513 177.584 -0.138 0.000 1.164 27 A CA 1.335 53.273 52.037 -0.164 0.000 0.644 27 A CB -0.217 18.705 19.000 -0.130 0.000 0.805 27 A HN 0.534 nan 8.150 nan 0.000 0.449 28 D N -1.120 119.177 120.400 -0.172 0.000 2.319 28 D HA 0.285 4.925 4.640 0.000 0.000 0.237 28 D C 0.594 176.796 176.300 -0.162 0.000 1.353 28 D CA -0.528 53.394 54.000 -0.130 0.000 0.992 28 D CB 0.416 41.156 40.800 -0.100 0.000 1.368 28 D HN -0.060 nan 8.370 nan 0.000 0.564 29 I N 1.998 122.477 120.570 -0.153 0.000 2.202 29 I HA -0.148 4.022 4.170 0.000 0.000 0.242 29 I C 2.162 178.203 176.117 -0.126 0.000 1.091 29 I CA 1.084 62.275 61.300 -0.181 0.000 1.368 29 I CB -0.533 37.343 38.000 -0.205 0.000 1.058 29 I HN 0.587 nan 8.210 nan 0.000 0.410 30 E N 1.125 121.285 120.200 -0.066 0.000 2.051 30 E HA -0.205 4.146 4.350 0.000 0.000 0.192 30 E C 2.262 178.831 176.600 -0.051 0.000 0.991 30 E CA 1.596 57.976 56.400 -0.033 0.000 0.799 30 E CB -0.017 29.682 29.700 -0.002 0.000 0.748 30 E HN 0.396 nan 8.360 nan 0.000 0.449 31 A N 0.093 122.876 122.820 -0.062 0.000 2.015 31 A HA -0.136 4.184 4.320 0.000 0.000 0.219 31 A C 2.332 179.862 177.584 -0.091 0.000 1.163 31 A CA 1.809 53.806 52.037 -0.067 0.000 0.646 31 A CB -0.790 18.170 19.000 -0.066 0.000 0.806 31 A HN 0.348 nan 8.150 nan 0.000 0.448 32 T N -0.264 114.220 114.554 -0.118 0.000 2.708 32 T HA -0.050 4.300 4.350 0.000 0.000 0.266 32 T C 1.994 176.620 174.700 -0.123 0.000 1.037 32 T CA 1.552 63.569 62.100 -0.138 0.000 1.146 32 T CB -0.601 68.166 68.868 -0.168 0.000 0.865 32 T HN 0.576 nan 8.240 nan 0.000 0.435 33 G N 1.744 110.479 108.800 -0.108 0.000 2.433 33 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 33 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 33 G C 1.399 176.247 174.900 -0.087 0.000 1.186 33 G CA 0.404 45.442 45.100 -0.103 0.000 0.779 33 G HN 0.297 nan 8.290 nan 0.000 0.543 34 L N 0.253 121.440 121.223 -0.060 0.000 2.042 34 L HA 0.048 4.388 4.340 0.000 0.000 0.210 34 L C 2.775 179.608 176.870 -0.061 0.000 1.076 34 L CA 1.607 56.424 54.840 -0.039 0.000 0.749 34 L CB -1.023 41.023 42.059 -0.021 0.000 0.893 34 L HN 0.324 nan 8.230 nan 0.000 0.432 35 M N -1.667 117.885 119.600 -0.081 0.000 2.175 35 M HA -0.198 4.282 4.480 0.000 0.000 0.264 35 M C 2.209 178.432 176.300 -0.129 0.000 1.063 35 M CA 1.359 56.603 55.300 -0.094 0.000 1.119 35 M CB 0.052 32.593 32.600 -0.098 0.000 1.377 35 M HN 0.193 nan 8.290 nan 0.000 0.415 36 L N 0.104 121.237 121.223 -0.151 0.000 2.046 36 L HA -0.241 4.099 4.340 0.000 0.000 0.208 36 L C 2.408 179.127 176.870 -0.251 0.000 1.077 36 L CA 1.307 56.032 54.840 -0.192 0.000 0.747 36 L CB -0.347 41.597 42.059 -0.190 0.000 0.896 36 L HN 0.423 nan 8.230 nan 0.000 0.432 37 M N -1.217 118.239 119.600 -0.241 0.000 2.099 37 M HA -0.178 4.302 4.480 0.000 0.000 0.262 37 M C 2.559 178.606 176.300 -0.422 0.000 1.067 37 M CA 1.683 56.749 55.300 -0.390 0.000 1.124 37 M CB -1.339 31.178 32.600 -0.139 0.000 1.353 37 M HN 0.218 nan 8.290 nan 0.000 0.410 38 S N 0.752 116.369 115.700 -0.139 0.000 2.368 38 S HA -0.132 4.338 4.470 0.000 0.000 0.225 38 S C 1.706 176.258 174.600 -0.080 0.000 1.030 38 S CA 1.397 59.583 58.200 -0.024 0.000 0.999 38 S CB -0.157 63.036 63.200 -0.011 0.000 0.844 38 S HN 0.431 nan 8.310 nan 0.000 0.459 39 N N 1.204 119.818 118.700 -0.142 0.000 2.331 39 N HA -0.015 4.725 4.740 0.000 0.000 0.180 39 N C 1.603 177.013 175.510 -0.168 0.000 1.019 39 N CA 0.850 53.823 53.050 -0.129 0.000 0.881 39 N CB -0.632 37.774 38.487 -0.134 0.000 0.972 39 N HN 0.386 nan 8.380 nan 0.000 0.435 40 L N 0.184 121.215 121.223 -0.320 0.000 2.017 40 L HA -0.031 4.309 4.340 0.000 0.000 0.208 40 L C 1.499 178.209 176.870 -0.266 0.000 1.073 40 L CA 1.640 56.240 54.840 -0.401 0.000 0.745 40 L CB -0.758 40.856 42.059 -0.742 0.000 0.894 40 L HN -0.059 nan 8.230 nan 0.000 0.432 41 F N -0.811 119.096 119.950 -0.072 0.000 2.456 41 F HA -0.012 4.515 4.527 0.000 0.000 0.298 41 F C 2.340 178.120 175.800 -0.033 0.000 1.104 41 F CA 1.106 59.074 58.000 -0.053 0.000 1.435 41 F CB -1.612 37.339 39.000 -0.081 0.000 1.078 41 F HN 0.055 nan 8.300 nan 0.000 0.546 42 T N 0.332 114.948 114.554 0.103 0.000 2.809 42 T HA -0.007 4.343 4.350 0.000 0.000 0.260 42 T C 2.258 176.979 174.700 0.035 0.000 1.039 42 T CA 0.887 63.020 62.100 0.055 0.000 1.141 42 T CB -0.379 68.499 68.868 0.017 0.000 0.869 42 T HN 0.140 nan 8.240 nan 0.000 0.437 43 L N -0.057 121.171 121.223 0.009 0.000 2.109 43 L HA 0.086 4.426 4.340 0.000 0.000 0.207 43 L C 1.337 178.223 176.870 0.028 0.000 1.086 43 L CA 0.900 55.742 54.840 0.004 0.000 0.760 43 L CB -0.106 41.940 42.059 -0.021 0.000 0.910 43 L HN -0.022 nan 8.230 nan 0.000 0.437 44 R N 0.153 120.682 120.500 0.047 0.000 2.651 44 R HA 0.208 4.548 4.340 0.000 0.000 0.282 44 R C -1.810 174.580 176.300 0.150 0.000 1.565 44 R CA -1.734 54.417 56.100 0.085 0.000 1.661 44 R CB 0.399 30.746 30.300 0.078 0.000 1.189 44 R HN 0.038 nan 8.270 nan 0.000 0.621 45 P HA -0.198 nan 4.420 nan 0.000 0.220 45 P C 0.528 177.902 177.300 0.125 0.000 1.144 45 P CA 1.289 64.468 63.100 0.132 0.000 0.800 45 P CB 0.321 32.064 31.700 0.071 0.000 0.772 46 D N -0.322 120.152 120.400 0.122 0.000 2.317 46 D HA -0.087 4.553 4.640 0.000 0.000 0.211 46 D C 1.411 177.803 176.300 0.153 0.000 0.966 46 D CA 1.329 55.389 54.000 0.100 0.000 0.876 46 D CB -1.205 39.644 40.800 0.082 0.000 0.927 46 D HN 0.226 nan 8.370 nan 0.000 0.519 47 T N -1.662 113.069 114.554 0.294 0.000 3.113 47 T HA -0.008 4.343 4.350 0.000 0.000 0.263 47 T C 1.732 176.791 174.700 0.598 0.000 1.143 47 T CA 0.278 62.688 62.100 0.517 0.000 1.090 47 T CB -0.167 69.027 68.868 0.542 0.000 0.922 47 T HN 0.055 nan 8.240 nan 0.000 0.521 48 K N 1.267 121.875 120.400 0.347 0.000 2.211 48 K HA -0.111 4.210 4.320 0.000 0.000 0.204 48 K C 2.621 179.295 176.600 0.123 0.000 1.047 48 K CA 1.720 58.101 56.287 0.156 0.000 0.935 48 K CB -0.447 31.983 32.500 -0.115 0.000 0.728 48 K HN 0.708 nan 8.250 nan 0.000 0.452 49 T N -1.823 112.711 114.554 -0.033 0.000 2.929 49 T HA -0.154 4.196 4.350 0.000 0.000 0.271 49 T C 1.618 176.177 174.700 -0.235 0.000 1.085 49 T CA 0.915 62.905 62.100 -0.182 0.000 1.125 49 T CB -0.353 68.336 68.868 -0.299 0.000 0.874 49 T HN 0.158 nan 8.240 nan 0.000 0.494 50 Y N 0.382 120.702 120.300 0.033 0.000 2.457 50 Y HA 0.323 4.873 4.550 0.000 0.000 0.292 50 Y C 0.931 176.627 175.900 -0.340 0.000 1.125 50 Y CA -0.474 57.498 58.100 -0.212 0.000 1.254 50 Y CB -0.409 37.785 38.460 -0.444 0.000 1.012 50 Y HN 0.270 nan 8.280 nan 0.000 0.555 51 F N -0.031 120.003 119.950 0.140 0.000 2.975 51 F HA 0.172 4.699 4.527 0.000 0.000 0.311 51 F C 1.595 177.380 175.800 -0.026 0.000 1.239 51 F CA -0.413 57.618 58.000 0.052 0.000 1.282 51 F CB -0.564 38.472 39.000 0.061 0.000 1.071 51 F HN -0.030 nan 8.300 nan 0.000 0.516 52 T N -2.708 111.896 114.554 0.084 0.000 2.746 52 T HA -0.243 4.107 4.350 0.000 0.000 0.267 52 T C 2.210 176.930 174.700 0.032 0.000 1.039 52 T CA 1.066 63.186 62.100 0.033 0.000 1.142 52 T CB -0.214 68.655 68.868 0.002 0.000 0.866 52 T HN 0.394 nan 8.240 nan 0.000 0.444 53 R N 1.118 121.641 120.500 0.038 0.000 2.127 53 R HA 0.025 4.365 4.340 0.000 0.000 0.238 53 R C 2.177 178.502 176.300 0.041 0.000 1.134 53 R CA 1.083 57.203 56.100 0.034 0.000 0.975 53 R CB -0.537 29.783 30.300 0.034 0.000 0.865 53 R HN 0.466 nan 8.270 nan 0.000 0.447 54 L N 0.108 121.366 121.223 0.059 0.000 2.552 54 L HA 0.103 4.443 4.340 0.000 0.000 0.227 54 L C 1.446 178.327 176.870 0.018 0.000 1.146 54 L CA 0.489 55.357 54.840 0.047 0.000 0.858 54 L CB -0.504 41.589 42.059 0.056 0.000 0.969 54 L HN 0.585 nan 8.230 nan 0.000 0.451 55 G N 0.664 109.466 108.800 0.004 0.000 2.498 55 G HA2 -0.330 3.630 3.960 0.000 0.000 0.251 55 G HA3 -0.330 3.630 3.960 0.000 0.000 0.251 55 G C -0.297 174.575 174.900 -0.047 0.000 1.170 55 G CA 0.070 45.161 45.100 -0.015 0.000 0.944 55 G HN 0.272 nan 8.290 nan 0.000 0.567 56 D N 1.576 121.946 120.400 -0.049 0.000 2.453 56 D HA 0.391 5.031 4.640 0.000 0.000 0.223 56 D C 1.988 178.232 176.300 -0.093 0.000 1.183 56 D CA 0.465 54.420 54.000 -0.074 0.000 0.933 56 D CB 0.581 41.352 40.800 -0.049 0.000 1.038 56 D HN 1.108 nan 8.370 nan 0.000 0.513 57 V N 1.684 121.493 119.914 -0.175 0.000 3.186 57 V HA -0.138 3.982 4.120 0.000 0.000 0.270 57 V C 1.354 177.363 176.094 -0.142 0.000 1.149 57 V CA 1.054 63.222 62.300 -0.221 0.000 1.160 57 V CB -0.355 31.103 31.823 -0.608 0.000 0.758 57 V HN 0.305 nan 8.190 nan 0.000 0.516 58 Q N 0.604 120.335 119.800 -0.116 0.000 2.425 58 Q HA 0.132 4.472 4.340 0.000 0.000 0.204 58 Q C 1.919 177.906 176.000 -0.021 0.000 0.933 58 Q CA 0.615 56.387 55.803 -0.051 0.000 0.939 58 Q CB -0.136 28.570 28.738 -0.054 0.000 1.044 58 Q HN 0.692 nan 8.270 nan 0.000 0.513 59 K N 0.413 120.799 120.400 -0.023 0.000 2.439 59 K HA 0.026 4.346 4.320 0.000 0.000 0.197 59 K C 1.039 177.642 176.600 0.005 0.000 1.041 59 K CA 0.598 56.880 56.287 -0.008 0.000 0.970 59 K CB -0.017 32.478 32.500 -0.008 0.000 0.773 59 K HN 0.265 nan 8.250 nan 0.000 0.479 60 G N 2.232 111.042 108.800 0.016 0.000 2.566 60 G HA2 -0.441 3.519 3.960 0.000 0.000 0.280 60 G HA3 -0.441 3.519 3.960 0.000 0.000 0.280 60 G C 0.650 175.566 174.900 0.028 0.000 1.225 60 G CA 0.658 45.774 45.100 0.027 0.000 0.966 60 G HN 0.304 nan 8.290 nan 0.000 0.560 61 K N 0.688 121.102 120.400 0.022 0.000 2.218 61 K HA 0.112 4.432 4.320 0.000 0.000 0.205 61 K C 2.795 179.408 176.600 0.022 0.000 1.046 61 K CA 2.405 58.705 56.287 0.022 0.000 0.933 61 K CB -0.557 31.951 32.500 0.014 0.000 0.728 61 K HN 1.037 nan 8.250 nan 0.000 0.454 62 A N 1.064 123.894 122.820 0.016 0.000 2.015 62 A HA -0.116 4.204 4.320 0.000 0.000 0.219 62 A C 1.032 178.626 177.584 0.016 0.000 1.163 62 A CA 0.937 52.981 52.037 0.013 0.000 0.646 62 A CB -0.427 18.577 19.000 0.007 0.000 0.806 62 A HN 0.406 nan 8.150 nan 0.000 0.448 63 N N 0.558 119.269 118.700 0.019 0.000 2.482 63 N HA 0.095 4.835 4.740 0.000 0.000 0.242 63 N C 1.109 176.641 175.510 0.037 0.000 1.100 63 N CA 0.663 53.726 53.050 0.022 0.000 0.946 63 N CB 0.677 39.173 38.487 0.016 0.000 1.227 63 N HN 0.293 nan 8.380 nan 0.000 0.508 64 S N 3.720 119.441 115.700 0.036 0.000 2.400 64 S HA -0.172 4.298 4.470 0.000 0.000 0.232 64 S C 1.513 176.150 174.600 0.061 0.000 1.025 64 S CA 0.964 59.191 58.200 0.044 0.000 0.993 64 S CB -0.108 63.113 63.200 0.036 0.000 0.808 64 S HN 0.582 nan 8.310 nan 0.000 0.478 65 K N 0.366 120.803 120.400 0.061 0.000 2.057 65 K HA 0.054 4.374 4.320 0.000 0.000 0.206 65 K C 2.163 178.833 176.600 0.116 0.000 1.050 65 K CA 1.314 57.650 56.287 0.080 0.000 0.935 65 K CB -0.416 32.121 32.500 0.062 0.000 0.715 65 K HN 0.360 nan 8.250 nan 0.000 0.439 66 L N 1.417 122.700 121.223 0.100 0.000 2.056 66 L HA -0.131 4.209 4.340 0.000 0.000 0.207 66 L C 2.332 179.293 176.870 0.152 0.000 1.078 66 L CA 1.554 56.476 54.840 0.136 0.000 0.749 66 L CB -0.296 41.819 42.059 0.093 0.000 0.901 66 L HN 0.042 nan 8.230 nan 0.000 0.433 67 R N -0.400 120.161 120.500 0.102 0.000 2.073 67 R HA -0.136 4.204 4.340 0.000 0.000 0.234 67 R C 2.103 178.460 176.300 0.096 0.000 1.134 67 R CA 1.532 57.682 56.100 0.083 0.000 0.952 67 R CB -0.897 29.439 30.300 0.060 0.000 0.850 67 R HN 0.584 nan 8.270 nan 0.000 0.433 68 G N -0.737 108.129 108.800 0.109 0.000 2.402 68 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 68 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 68 G C 1.310 176.296 174.900 0.143 0.000 1.162 68 G CA 1.249 46.417 45.100 0.113 0.000 0.777 68 G HN 0.508 nan 8.290 nan 0.000 0.539 69 H N 1.200 120.329 119.070 0.097 0.000 2.319 69 H HA 0.084 4.641 4.556 0.000 0.000 0.299 69 H C 2.657 178.046 175.328 0.101 0.000 1.092 69 H CA 2.146 58.265 56.048 0.118 0.000 1.302 69 H CB -0.352 29.498 29.762 0.147 0.000 1.373 69 H HN 0.270 nan 8.280 nan 0.000 0.497 70 A N 0.722 123.540 122.820 -0.003 0.000 1.908 70 A HA -0.127 4.193 4.320 0.000 0.000 0.218 70 A C 2.623 180.158 177.584 -0.082 0.000 1.181 70 A CA 1.790 53.776 52.037 -0.086 0.000 0.627 70 A CB -0.897 18.113 19.000 0.017 0.000 0.818 70 A HN 0.545 nan 8.150 nan 0.000 0.445 71 I N -0.614 119.960 120.570 0.006 0.000 2.226 71 I HA -0.209 3.961 4.170 0.000 0.000 0.245 71 I C 2.525 178.724 176.117 0.136 0.000 1.100 71 I CA 1.730 63.069 61.300 0.066 0.000 1.374 71 I CB -0.532 37.553 38.000 0.141 0.000 1.057 71 I HN 0.252 nan 8.210 nan 0.000 0.413 72 T N 1.301 115.923 114.554 0.113 0.000 2.821 72 T HA -0.150 4.200 4.350 0.000 0.000 0.267 72 T C 1.923 176.647 174.700 0.041 0.000 1.046 72 T CA 1.220 63.412 62.100 0.153 0.000 1.139 72 T CB -0.318 68.615 68.868 0.109 0.000 0.871 72 T HN 0.338 nan 8.240 nan 0.000 0.454 73 L N 0.955 122.102 121.223 -0.126 0.000 2.083 73 L HA -0.097 4.243 4.340 0.000 0.000 0.209 73 L C 2.285 179.045 176.870 -0.183 0.000 1.083 73 L CA 1.541 56.260 54.840 -0.201 0.000 0.752 73 L CB -0.773 41.100 42.059 -0.310 0.000 0.899 73 L HN 0.139 nan 8.230 nan 0.000 0.433 74 T N -1.206 113.262 114.554 -0.144 0.000 2.904 74 T HA -0.124 4.226 4.350 0.000 0.000 0.267 74 T C 1.501 176.067 174.700 -0.223 0.000 1.059 74 T CA 1.386 63.398 62.100 -0.148 0.000 1.137 74 T CB -0.421 68.357 68.868 -0.150 0.000 0.879 74 T HN 0.383 nan 8.240 nan 0.000 0.467 75 Y N 1.454 121.730 120.300 -0.039 0.000 2.497 75 Y HA 0.113 4.663 4.550 0.000 0.000 0.292 75 Y C 2.532 178.305 175.900 -0.211 0.000 1.137 75 Y CA 0.239 58.301 58.100 -0.064 0.000 1.285 75 Y CB -0.578 37.879 38.460 -0.006 0.000 0.991 75 Y HN 0.224 nan 8.280 nan 0.000 0.556 76 A N -0.278 122.391 122.820 -0.251 0.000 1.929 76 A HA -0.066 4.254 4.320 0.000 0.000 0.216 76 A C 2.155 179.157 177.584 -0.970 0.000 1.176 76 A CA 1.036 52.642 52.037 -0.718 0.000 0.628 76 A CB -0.811 17.535 19.000 -1.090 0.000 0.816 76 A HN 0.443 nan 8.150 nan 0.000 0.444 77 L N -0.436 120.403 121.223 -0.640 0.000 2.093 77 L HA -0.178 4.162 4.340 0.000 0.000 0.208 77 L C 2.476 178.944 176.870 -0.670 0.000 1.085 77 L CA 1.594 56.152 54.840 -0.470 0.000 0.755 77 L CB -0.648 41.336 42.059 -0.125 0.000 0.904 77 L HN 0.619 nan 8.230 nan 0.000 0.435 78 N N 0.167 118.358 118.700 -0.849 0.000 2.120 78 N HA -0.247 4.493 4.740 0.000 0.000 0.188 78 N C 1.886 177.125 175.510 -0.451 0.000 1.024 78 N CA 1.061 53.555 53.050 -0.928 0.000 0.852 78 N CB 0.064 38.345 38.487 -0.342 0.000 1.003 78 N HN 0.220 nan 8.380 nan 0.000 0.424 79 N N 0.439 118.976 118.700 -0.273 0.000 2.043 79 N HA -0.162 4.578 4.740 0.000 0.000 0.193 79 N C 1.448 176.951 175.510 -0.010 0.000 1.037 79 N CA 1.255 54.244 53.050 -0.102 0.000 0.851 79 N CB -0.512 37.948 38.487 -0.045 0.000 1.027 79 N HN 0.164 nan 8.380 nan 0.000 0.422 80 F N 1.078 120.955 119.950 -0.122 0.000 2.063 80 F HA -0.157 4.370 4.527 0.000 0.000 0.298 80 F C 2.604 178.297 175.800 -0.179 0.000 1.109 80 F CA 0.698 58.626 58.000 -0.121 0.000 1.212 80 F CB -1.268 37.660 39.000 -0.122 0.000 0.973 80 F HN -0.106 nan 8.300 nan 0.000 0.480 81 V N -0.029 119.841 119.914 -0.073 0.000 2.490 81 V HA -0.254 3.866 4.120 0.000 0.000 0.250 81 V C 1.788 177.814 176.094 -0.113 0.000 1.061 81 V CA 2.011 64.208 62.300 -0.173 0.000 1.064 81 V CB -0.604 30.994 31.823 -0.375 0.000 0.670 81 V HN 0.204 nan 8.190 nan 0.000 0.461 82 D N -0.359 119.979 120.400 -0.103 0.000 2.347 82 D HA -0.022 4.618 4.640 0.000 0.000 0.215 82 D C 2.025 178.320 176.300 -0.008 0.000 0.976 82 D CA 0.790 54.764 54.000 -0.043 0.000 0.884 82 D CB 0.160 40.941 40.800 -0.032 0.000 0.915 82 D HN 0.391 nan 8.370 nan 0.000 0.526 83 S N -0.336 115.368 115.700 0.007 0.000 2.540 83 S HA 0.179 4.649 4.470 0.000 0.000 0.218 83 S C 1.900 176.494 174.600 -0.011 0.000 0.977 83 S CA -0.266 57.945 58.200 0.018 0.000 0.918 83 S CB 0.464 63.703 63.200 0.064 0.000 0.806 83 S HN 0.226 nan 8.310 nan 0.000 0.496 84 L N 1.241 122.445 121.223 -0.031 0.000 2.275 84 L HA -0.079 4.261 4.340 0.000 0.000 0.215 84 L C 1.543 178.390 176.870 -0.039 0.000 1.119 84 L CA 0.898 55.707 54.840 -0.051 0.000 0.790 84 L CB -0.327 41.691 42.059 -0.069 0.000 0.919 84 L HN 0.207 nan 8.230 nan 0.000 0.443 85 D N -0.789 119.596 120.400 -0.024 0.000 2.323 85 D HA -0.055 4.585 4.640 0.000 0.000 0.209 85 D C 0.415 176.705 176.300 -0.017 0.000 0.973 85 D CA 0.849 54.838 54.000 -0.019 0.000 0.874 85 D CB 0.238 41.032 40.800 -0.010 0.000 0.930 85 D HN 0.158 nan 8.370 nan 0.000 0.521 86 D N -0.545 119.846 120.400 -0.015 0.000 2.440 86 D HA 0.166 4.806 4.640 0.000 0.000 0.252 86 D C -1.929 174.361 176.300 -0.016 0.000 1.180 86 D CA -2.198 51.795 54.000 -0.012 0.000 0.894 86 D CB 2.212 43.010 40.800 -0.004 0.000 1.111 86 D HN -0.228 nan 8.370 nan 0.000 0.544 87 P HA -0.191 nan 4.420 nan 0.000 0.216 87 P C 1.425 178.711 177.300 -0.022 0.000 1.157 87 P CA 1.479 64.562 63.100 -0.029 0.000 0.880 87 P CB 0.257 31.939 31.700 -0.030 0.000 0.791 88 S N -0.797 114.894 115.700 -0.015 0.000 2.402 88 S HA -0.154 4.316 4.470 0.000 0.000 0.229 88 S C 2.130 176.729 174.600 -0.003 0.000 1.021 88 S CA 0.792 58.986 58.200 -0.010 0.000 0.974 88 S CB -0.879 62.315 63.200 -0.009 0.000 0.800 88 S HN 0.049 nan 8.310 nan 0.000 0.484 89 R N 0.466 120.967 120.500 0.003 0.000 2.073 89 R HA 0.048 4.388 4.340 0.000 0.000 0.229 89 R C 2.382 178.701 176.300 0.032 0.000 1.120 89 R CA 1.279 57.389 56.100 0.017 0.000 0.967 89 R CB -0.453 29.857 30.300 0.018 0.000 0.862 89 R HN 0.460 nan 8.270 nan 0.000 0.436 90 L N 1.714 122.946 121.223 0.016 0.000 2.056 90 L HA -0.137 4.203 4.340 0.000 0.000 0.207 90 L C 2.312 179.183 176.870 0.002 0.000 1.078 90 L CA 1.899 56.747 54.840 0.013 0.000 0.749 90 L CB -0.521 41.513 42.059 -0.041 0.000 0.901 90 L HN 0.102 nan 8.230 nan 0.000 0.433 91 K N -0.615 119.776 120.400 -0.015 0.000 2.009 91 K HA -0.235 4.086 4.320 0.000 0.000 0.210 91 K C 2.334 178.938 176.600 0.006 0.000 1.049 91 K CA 2.048 58.323 56.287 -0.019 0.000 0.929 91 K CB -0.497 31.989 32.500 -0.023 0.000 0.714 91 K HN 0.709 nan 8.250 nan 0.000 0.440 92 C N -0.794 118.515 119.300 0.015 0.000 2.448 92 C HA 0.115 4.575 4.460 0.000 0.000 0.280 92 C C 2.363 177.376 174.990 0.039 0.000 1.398 92 C CA -0.165 58.862 59.018 0.015 0.000 1.774 92 C CB -0.678 27.064 27.740 0.005 0.000 1.888 92 C HN 0.235 nan 8.230 nan 0.000 0.519 93 V N 1.283 121.253 119.914 0.094 0.000 2.358 93 V HA -0.138 3.982 4.120 0.000 0.000 0.246 93 V C 2.866 179.149 176.094 0.315 0.000 1.047 93 V CA 2.181 64.599 62.300 0.195 0.000 1.035 93 V CB -0.544 31.455 31.823 0.294 0.000 0.658 93 V HN 0.521 nan 8.190 nan 0.000 0.452 94 V N -0.197 119.863 119.914 0.244 0.000 2.427 94 V HA -0.240 3.880 4.120 0.000 0.000 0.248 94 V C 2.385 178.555 176.094 0.127 0.000 1.051 94 V CA 1.938 64.357 62.300 0.199 0.000 1.048 94 V CB -0.538 31.259 31.823 -0.043 0.000 0.666 94 V HN 0.620 nan 8.190 nan 0.000 0.456 95 E N -0.046 120.187 120.200 0.055 0.000 2.106 95 E HA -0.272 4.078 4.350 0.000 0.000 0.192 95 E C 2.167 178.772 176.600 0.009 0.000 0.984 95 E CA 1.348 57.760 56.400 0.019 0.000 0.806 95 E CB -0.104 29.594 29.700 -0.003 0.000 0.750 95 E HN 0.468 nan 8.360 nan 0.000 0.458 96 K N 0.867 121.251 120.400 -0.026 0.000 2.002 96 K HA -0.161 4.159 4.320 0.000 0.000 0.209 96 K C 1.595 178.100 176.600 -0.159 0.000 1.048 96 K CA 1.510 57.711 56.287 -0.144 0.000 0.930 96 K CB -0.491 31.855 32.500 -0.257 0.000 0.714 96 K HN 0.008 nan 8.250 nan 0.000 0.438 97 F N 0.687 120.718 119.950 0.135 0.000 2.293 97 F HA 0.105 4.632 4.527 0.000 0.000 0.300 97 F C 2.245 178.195 175.800 0.250 0.000 1.086 97 F CA 0.928 59.055 58.000 0.212 0.000 1.375 97 F CB -0.669 38.512 39.000 0.302 0.000 1.045 97 F HN 0.190 nan 8.300 nan 0.000 0.516 98 A N -0.360 122.612 122.820 0.254 0.000 1.930 98 A HA -0.105 4.215 4.320 0.000 0.000 0.217 98 A C 2.416 180.074 177.584 0.124 0.000 1.175 98 A CA 1.608 53.722 52.037 0.128 0.000 0.627 98 A CB -1.165 17.843 19.000 0.013 0.000 0.815 98 A HN 0.153 nan 8.150 nan 0.000 0.443 99 V N 0.951 120.907 119.914 0.071 0.000 2.287 99 V HA -0.338 3.782 4.120 0.000 0.000 0.248 99 V C 2.177 178.291 176.094 0.033 0.000 1.053 99 V CA 2.528 64.847 62.300 0.031 0.000 1.027 99 V CB -1.099 30.718 31.823 -0.009 0.000 0.646 99 V HN 0.705 nan 8.190 nan 0.000 0.447 100 N N -0.980 117.741 118.700 0.034 0.000 2.289 100 N HA -0.166 4.574 4.740 0.000 0.000 0.184 100 N C 1.658 177.074 175.510 -0.157 0.000 1.016 100 N CA 1.395 54.413 53.050 -0.052 0.000 0.872 100 N CB -0.226 38.230 38.487 -0.052 0.000 0.973 100 N HN 0.650 nan 8.380 nan 0.000 0.433 101 H N -0.157 118.970 119.070 0.096 0.000 2.384 101 H HA 0.186 4.742 4.556 0.000 0.000 0.300 101 H C 1.825 177.167 175.328 0.022 0.000 1.057 101 H CA 0.672 56.766 56.048 0.076 0.000 1.370 101 H CB 0.057 29.891 29.762 0.120 0.000 1.417 101 H HN 0.105 nan 8.280 nan 0.000 0.527 102 I N 0.825 121.461 120.570 0.110 0.000 2.194 102 I HA -0.313 3.857 4.170 0.000 0.000 0.246 102 I C 1.659 177.794 176.117 0.030 0.000 1.093 102 I CA 1.208 62.539 61.300 0.053 0.000 1.355 102 I CB -0.221 37.799 38.000 0.033 0.000 1.046 102 I HN 0.305 nan 8.210 nan 0.000 0.413 103 N N 0.643 119.353 118.700 0.016 0.000 2.289 103 N HA -0.123 4.617 4.740 0.000 0.000 0.184 103 N C 1.553 177.064 175.510 0.001 0.000 1.016 103 N CA 0.921 53.973 53.050 0.003 0.000 0.872 103 N CB -0.222 38.260 38.487 -0.008 0.000 0.973 103 N HN 0.210 nan 8.380 nan 0.000 0.433 104 R N 1.086 121.580 120.500 -0.010 0.000 2.320 104 R HA 0.165 4.505 4.340 0.000 0.000 0.211 104 R C 0.033 176.344 176.300 0.017 0.000 0.931 104 R CA -0.157 55.934 56.100 -0.015 0.000 1.071 104 R CB -0.260 29.997 30.300 -0.072 0.000 1.025 104 R HN 0.238 nan 8.270 nan 0.000 0.495 105 K N 0.637 121.055 120.400 0.030 0.000 3.167 105 K HA -0.133 4.187 4.320 0.000 0.000 0.272 105 K C -0.437 176.171 176.600 0.014 0.000 1.137 105 K CA 0.574 56.892 56.287 0.051 0.000 0.800 105 K CB -1.100 31.462 32.500 0.104 0.000 1.253 105 K HN 0.068 nan 8.250 nan 0.000 0.497 106 I N 1.646 122.206 120.570 -0.016 0.000 2.321 106 I HA 0.103 4.273 4.170 0.000 0.000 0.291 106 I C 1.297 177.431 176.117 0.029 0.000 0.998 106 I CA -0.223 61.041 61.300 -0.059 0.000 1.227 106 I CB 1.151 39.175 38.000 0.040 0.000 1.368 106 I HN 0.162 nan 8.210 nan 0.000 0.466 107 S N 3.795 119.510 115.700 0.025 0.000 2.672 107 S HA 0.475 4.945 4.470 0.000 0.000 0.276 107 S C 1.306 175.946 174.600 0.067 0.000 1.207 107 S CA -0.123 58.102 58.200 0.042 0.000 1.002 107 S CB 1.587 64.817 63.200 0.050 0.000 0.998 107 S HN 0.780 nan 8.310 nan 0.000 0.542 108 G N 0.273 109.098 108.800 0.043 0.000 2.450 108 G HA2 -0.178 3.783 3.960 0.000 0.000 0.220 108 G HA3 -0.178 3.783 3.960 0.000 0.000 0.220 108 G C 0.762 175.730 174.900 0.114 0.000 1.130 108 G CA 0.974 46.109 45.100 0.058 0.000 0.760 108 G HN 0.801 nan 8.290 nan 0.000 0.557 109 D N 0.479 120.931 120.400 0.085 0.000 2.084 109 D HA 0.058 4.699 4.640 0.000 0.000 0.194 109 D C 2.817 179.175 176.300 0.095 0.000 0.990 109 D CA 1.351 55.402 54.000 0.084 0.000 0.826 109 D CB -0.146 40.696 40.800 0.069 0.000 0.971 109 D HN 0.285 nan 8.370 nan 0.000 0.453 110 A N -0.224 122.651 122.820 0.092 0.000 1.933 110 A HA -0.152 4.168 4.320 0.000 0.000 0.218 110 A C 1.984 179.602 177.584 0.056 0.000 1.175 110 A CA 0.876 52.954 52.037 0.068 0.000 0.628 110 A CB -0.947 18.045 19.000 -0.014 0.000 0.814 110 A HN 0.306 nan 8.150 nan 0.000 0.444 111 F N 1.111 121.033 119.950 -0.047 0.000 2.134 111 F HA -0.039 4.488 4.527 0.000 0.000 0.299 111 F C 2.339 178.128 175.800 -0.018 0.000 1.097 111 F CA 1.408 59.376 58.000 -0.054 0.000 1.264 111 F CB -0.557 38.395 39.000 -0.080 0.000 1.001 111 F HN 0.243 nan 8.300 nan 0.000 0.479 112 G N -0.496 108.390 108.800 0.142 0.000 2.527 112 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 112 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 112 G C 1.724 176.620 174.900 -0.006 0.000 1.117 112 G CA 0.631 45.775 45.100 0.074 0.000 0.759 112 G HN 0.568 nan 8.290 nan 0.000 0.556 113 A N 0.297 123.097 122.820 -0.033 0.000 2.125 113 A HA 0.072 4.392 4.320 0.000 0.000 0.219 113 A C 2.170 179.705 177.584 -0.081 0.000 1.156 113 A CA 1.090 53.110 52.037 -0.028 0.000 0.671 113 A CB -0.209 18.798 19.000 0.013 0.000 0.794 113 A HN 0.382 nan 8.150 nan 0.000 0.459 114 I N -0.660 119.814 120.570 -0.160 0.000 2.676 114 I HA -0.114 4.056 4.170 0.000 0.000 0.259 114 I C 2.120 178.173 176.117 -0.106 0.000 1.194 114 I CA 0.840 62.028 61.300 -0.187 0.000 1.473 114 I CB 0.018 37.824 38.000 -0.324 0.000 1.096 114 I HN 0.119 nan 8.210 nan 0.000 0.443 115 V N 0.514 120.399 119.914 -0.047 0.000 2.261 115 V HA -0.248 3.873 4.120 0.000 0.000 0.246 115 V C 2.538 178.627 176.094 -0.008 0.000 1.047 115 V CA 1.829 64.132 62.300 0.004 0.000 1.015 115 V CB -0.787 31.060 31.823 0.040 0.000 0.642 115 V HN 0.375 nan 8.190 nan 0.000 0.446 116 E N -0.381 119.809 120.200 -0.017 0.000 2.051 116 E HA -0.159 4.191 4.350 0.000 0.000 0.192 116 E C 0.346 176.912 176.600 -0.057 0.000 0.991 116 E CA 1.742 58.128 56.400 -0.024 0.000 0.799 116 E CB -1.773 27.916 29.700 -0.018 0.000 0.748 116 E HN 0.491 nan 8.360 nan 0.000 0.449 117 P HA -0.163 nan 4.420 nan 0.000 0.216 117 P C 1.650 178.869 177.300 -0.135 0.000 1.153 117 P CA 1.404 64.432 63.100 -0.119 0.000 0.858 117 P CB -0.100 31.508 31.700 -0.154 0.000 0.789 118 M N -0.196 119.325 119.600 -0.131 0.000 2.099 118 M HA -0.117 4.363 4.480 0.000 0.000 0.262 118 M C 2.038 178.256 176.300 -0.136 0.000 1.067 118 M CA 1.823 57.022 55.300 -0.169 0.000 1.124 118 M CB -0.912 31.596 32.600 -0.154 0.000 1.353 118 M HN -0.316 nan 8.290 nan 0.000 0.410 119 K N -0.401 119.965 120.400 -0.058 0.000 2.074 119 K HA -0.223 4.097 4.320 0.000 0.000 0.209 119 K C 1.796 178.316 176.600 -0.133 0.000 1.048 119 K CA 1.692 57.968 56.287 -0.018 0.000 0.926 119 K CB -0.121 32.394 32.500 0.026 0.000 0.713 119 K HN 0.344 nan 8.250 nan 0.000 0.444 120 E N -0.113 120.004 120.200 -0.138 0.000 2.106 120 E HA -0.101 4.250 4.350 0.000 0.000 0.192 120 E C 2.018 178.511 176.600 -0.178 0.000 0.984 120 E CA 1.325 57.627 56.400 -0.163 0.000 0.806 120 E CB -0.305 29.321 29.700 -0.123 0.000 0.750 120 E HN 0.362 nan 8.360 nan 0.000 0.458 121 T N 1.777 116.231 114.554 -0.167 0.000 2.777 121 T HA -0.071 4.280 4.350 0.000 0.000 0.266 121 T C 2.150 176.751 174.700 -0.166 0.000 1.040 121 T CA 0.760 62.760 62.100 -0.167 0.000 1.141 121 T CB -0.183 68.572 68.868 -0.188 0.000 0.868 121 T HN 0.076 nan 8.240 nan 0.000 0.444 122 L N 0.311 121.435 121.223 -0.165 0.000 2.056 122 L HA -0.065 4.275 4.340 0.000 0.000 0.207 122 L C 2.618 179.407 176.870 -0.134 0.000 1.078 122 L CA 1.319 56.112 54.840 -0.077 0.000 0.749 122 L CB -0.408 41.690 42.059 0.066 0.000 0.901 122 L HN 0.190 nan 8.230 nan 0.000 0.433 123 K N 0.091 120.223 120.400 -0.446 0.000 2.057 123 K HA -0.156 4.165 4.320 0.000 0.000 0.207 123 K C 2.231 178.687 176.600 -0.239 0.000 1.049 123 K CA 1.503 57.440 56.287 -0.584 0.000 0.931 123 K CB -0.310 31.812 32.500 -0.630 0.000 0.714 123 K HN 0.289 nan 8.250 nan 0.000 0.440 124 A N 1.292 124.003 122.820 -0.182 0.000 1.929 124 A HA -0.112 4.208 4.320 0.000 0.000 0.216 124 A C 1.930 179.467 177.584 -0.078 0.000 1.176 124 A CA 1.176 53.144 52.037 -0.116 0.000 0.628 124 A CB -0.215 18.719 19.000 -0.110 0.000 0.816 124 A HN 0.179 nan 8.150 nan 0.000 0.444 125 R N -1.298 119.157 120.500 -0.074 0.000 2.246 125 R HA 0.253 4.593 4.340 0.000 0.000 0.199 125 R C 1.500 177.804 176.300 0.007 0.000 0.984 125 R CA 0.693 56.764 56.100 -0.048 0.000 1.015 125 R CB -0.098 30.154 30.300 -0.079 0.000 0.930 125 R HN 0.490 nan 8.270 nan 0.000 0.475 126 M N -0.073 119.561 119.600 0.057 0.000 2.441 126 M HA 0.142 4.622 4.480 0.000 0.000 0.244 126 M C 1.090 177.497 176.300 0.179 0.000 1.122 126 M CA 0.349 55.746 55.300 0.161 0.000 1.041 126 M CB 0.483 33.236 32.600 0.255 0.000 1.438 126 M HN 0.294 nan 8.290 nan 0.000 0.484 127 G N 1.976 110.822 108.800 0.077 0.000 2.634 127 G HA2 -0.351 3.609 3.960 0.000 0.000 0.309 127 G HA3 -0.351 3.609 3.960 0.000 0.000 0.309 127 G C 0.422 175.324 174.900 0.004 0.000 1.265 127 G CA 0.574 45.688 45.100 0.023 0.000 0.998 127 G HN 0.465 nan 8.290 nan 0.000 0.551 128 N N 0.426 119.049 118.700 -0.128 0.000 2.575 128 N HA 0.061 4.802 4.740 0.000 0.000 0.192 128 N C 1.297 176.631 175.510 -0.293 0.000 1.200 128 N CA 0.807 53.734 53.050 -0.204 0.000 0.897 128 N CB -0.158 38.160 38.487 -0.282 0.000 0.990 128 N HN 0.536 nan 8.380 nan 0.000 0.449 129 Y N -1.111 119.232 120.300 0.071 0.000 2.457 129 Y HA 0.112 4.662 4.550 0.000 0.000 0.263 129 Y C 0.513 176.468 175.900 0.091 0.000 1.164 129 Y CA -0.740 57.396 58.100 0.061 0.000 1.274 129 Y CB -0.512 37.975 38.460 0.046 0.000 1.097 129 Y HN 0.019 nan 8.280 nan 0.000 0.523 130 Y N 1.691 122.053 120.300 0.103 0.000 2.397 130 Y HA 0.360 4.910 4.550 0.000 0.000 0.335 130 Y C 0.482 176.421 175.900 0.065 0.000 1.213 130 Y CA -0.354 57.795 58.100 0.082 0.000 1.391 130 Y CB 0.661 39.147 38.460 0.044 0.000 1.293 130 Y HN -0.027 nan 8.280 nan 0.000 0.557 131 S N 3.060 118.266 115.700 -0.823 0.000 2.588 131 S HA 0.302 4.772 4.470 0.000 0.000 0.275 131 S C -0.240 173.834 174.600 -0.876 0.000 1.130 131 S CA -0.806 57.025 58.200 -0.615 0.000 0.855 131 S CB 1.546 64.605 63.200 -0.234 0.000 1.116 131 S HN 0.723 nan 8.310 nan 0.000 0.472 132 D N 1.041 121.199 120.400 -0.404 0.000 2.310 132 D HA -0.027 4.613 4.640 0.000 0.000 0.212 132 D C 0.695 176.919 176.300 -0.127 0.000 0.965 132 D CA 0.944 54.828 54.000 -0.192 0.000 0.879 132 D CB -0.151 40.638 40.800 -0.018 0.000 0.921 132 D HN 0.592 nan 8.370 nan 0.000 0.510 133 D N -0.141 120.179 120.400 -0.134 0.000 2.218 133 D HA -0.095 4.545 4.640 0.000 0.000 0.204 133 D C 2.197 178.469 176.300 -0.047 0.000 0.976 133 D CA 0.279 54.237 54.000 -0.070 0.000 0.853 133 D CB 0.060 40.824 40.800 -0.061 0.000 0.939 133 D HN 0.092 nan 8.370 nan 0.000 0.481 134 V N 0.977 120.832 119.914 -0.097 0.000 2.307 134 V HA -0.184 3.936 4.120 0.000 0.000 0.245 134 V C 2.474 178.703 176.094 0.225 0.000 1.045 134 V CA 1.716 64.046 62.300 0.051 0.000 1.024 134 V CB -0.735 31.080 31.823 -0.014 0.000 0.651 134 V HN 0.187 nan 8.190 nan 0.000 0.449 135 A N 0.559 123.472 122.820 0.154 0.000 1.930 135 A HA -0.049 4.271 4.320 0.000 0.000 0.217 135 A C 2.390 180.094 177.584 0.201 0.000 1.175 135 A CA 1.793 53.989 52.037 0.265 0.000 0.627 135 A CB -1.126 18.045 19.000 0.284 0.000 0.815 135 A HN 0.526 nan 8.150 nan 0.000 0.443 136 G N -0.494 108.371 108.800 0.108 0.000 2.422 136 G HA2 0.023 3.983 3.960 0.000 0.000 0.218 136 G HA3 0.023 3.983 3.960 0.000 0.000 0.218 136 G C 1.701 176.632 174.900 0.051 0.000 1.146 136 G CA 1.338 46.479 45.100 0.068 0.000 0.769 136 G HN 0.753 nan 8.290 nan 0.000 0.547 137 A N 0.052 122.890 122.820 0.030 0.000 1.898 137 A HA 0.011 4.331 4.320 0.000 0.000 0.216 137 A C 2.173 179.685 177.584 -0.119 0.000 1.181 137 A CA 1.318 53.308 52.037 -0.078 0.000 0.620 137 A CB -0.628 18.289 19.000 -0.139 0.000 0.819 137 A HN 0.495 nan 8.150 nan 0.000 0.442 138 W N -0.329 120.994 121.300 0.038 0.000 2.388 138 W HA 0.053 4.713 4.660 0.000 0.000 0.294 138 W C 2.713 179.255 176.519 0.038 0.000 1.212 138 W CA 1.221 58.596 57.345 0.050 0.000 1.271 138 W CB -0.072 29.432 29.460 0.074 0.000 1.126 138 W HN 0.377 nan 8.180 nan 0.000 0.535 139 A N 0.242 123.204 122.820 0.238 0.000 1.930 139 A HA -0.044 4.277 4.320 0.000 0.000 0.217 139 A C 2.051 179.680 177.584 0.076 0.000 1.175 139 A CA 2.018 54.143 52.037 0.147 0.000 0.627 139 A CB -1.193 17.874 19.000 0.111 0.000 0.815 139 A HN 0.170 nan 8.150 nan 0.000 0.443 140 A N -0.691 122.145 122.820 0.026 0.000 1.972 140 A HA -0.014 4.306 4.320 0.000 0.000 0.219 140 A C 2.081 179.630 177.584 -0.058 0.000 1.169 140 A CA 1.689 53.712 52.037 -0.024 0.000 0.635 140 A CB -0.459 18.509 19.000 -0.054 0.000 0.810 140 A HN 0.611 nan 8.150 nan 0.000 0.446 141 L N -0.435 120.741 121.223 -0.078 0.000 2.131 141 L HA -0.006 4.334 4.340 0.000 0.000 0.206 141 L C 2.298 179.127 176.870 -0.067 0.000 1.087 141 L CA 1.437 56.190 54.840 -0.145 0.000 0.767 141 L CB -0.354 41.566 42.059 -0.232 0.000 0.917 141 L HN 0.124 nan 8.230 nan 0.000 0.441 142 V N 0.126 120.096 119.914 0.094 0.000 2.407 142 V HA -0.217 3.903 4.120 0.000 0.000 0.248 142 V C 2.587 178.740 176.094 0.098 0.000 1.055 142 V CA 1.713 64.128 62.300 0.192 0.000 1.049 142 V CB -1.573 30.392 31.823 0.237 0.000 0.662 142 V HN 0.627 nan 8.190 nan 0.000 0.455 143 G N -0.300 108.520 108.800 0.033 0.000 2.432 143 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 143 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 143 G C 1.609 176.467 174.900 -0.069 0.000 1.135 143 G CA 1.186 46.282 45.100 -0.007 0.000 0.767 143 G HN 0.420 nan 8.290 nan 0.000 0.550 144 V N 0.545 120.386 119.914 -0.122 0.000 2.358 144 V HA -0.155 3.965 4.120 0.000 0.000 0.246 144 V C 3.000 178.980 176.094 -0.190 0.000 1.047 144 V CA 1.492 63.695 62.300 -0.162 0.000 1.035 144 V CB -0.292 31.395 31.823 -0.227 0.000 0.658 144 V HN 0.267 nan 8.190 nan 0.000 0.452 145 V N -0.428 119.337 119.914 -0.249 0.000 2.358 145 V HA -0.295 3.825 4.120 0.000 0.000 0.246 145 V C 2.417 178.289 176.094 -0.370 0.000 1.047 145 V CA 1.881 63.963 62.300 -0.364 0.000 1.035 145 V CB -0.842 30.619 31.823 -0.604 0.000 0.658 145 V HN 0.548 nan 8.190 nan 0.000 0.452 146 Q N 0.031 119.683 119.800 -0.248 0.000 2.181 146 Q HA -0.163 4.178 4.340 0.000 0.000 0.205 146 Q C 2.293 178.231 176.000 -0.104 0.000 0.980 146 Q CA 1.655 57.374 55.803 -0.139 0.000 0.862 146 Q CB -0.369 28.364 28.738 -0.008 0.000 0.905 146 Q HN 0.691 nan 8.270 nan 0.000 0.429 147 A N 0.299 123.059 122.820 -0.099 0.000 2.119 147 A HA 0.114 4.434 4.320 0.000 0.000 0.217 147 A C 1.930 179.467 177.584 -0.078 0.000 1.153 147 A CA 1.137 53.129 52.037 -0.074 0.000 0.692 147 A CB -0.099 18.860 19.000 -0.069 0.000 0.799 147 A HN 0.332 nan 8.150 nan 0.000 0.458 148 A N -1.050 121.705 122.820 -0.108 0.000 2.348 148 A HA 0.561 4.881 4.320 0.000 0.000 0.224 148 A C 0.819 178.352 177.584 -0.085 0.000 1.227 148 A CA -0.175 51.810 52.037 -0.088 0.000 0.885 148 A CB -0.055 18.891 19.000 -0.091 0.000 0.933 148 A HN 0.387 nan 8.150 nan 0.000 0.506 149 L N 0.000 121.161 121.223 -0.104 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 149 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502