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 1a6j_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQLSSVLNRE CTRSRVHCQS KKRALEIISE LAAKQLSLPP QVVFEAILTR DATA SEQUENCE EKMGSTGIGN GIAIPHGKLE EDTLRAVGVF VQLETPIAFD AIDNQPVDLL DATA SEQUENCE FALLVPADQT KTHLHTLSLV AKRLADKTIC RRLRAAQSDE ELYQIITDTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.855 176.870 -0.025 0.000 1.165 8 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 8 L CB 0.000 42.042 42.059 -0.027 0.000 0.961 9 Q N 4.012 123.808 119.800 -0.008 0.000 2.331 9 Q HA 0.389 4.730 4.340 0.002 0.000 0.267 9 Q C 0.398 176.401 176.000 0.004 0.000 1.006 9 Q CA -0.479 55.319 55.803 -0.009 0.000 0.818 9 Q CB 2.726 31.466 28.738 0.004 0.000 1.276 9 Q HN 0.752 nan 8.270 nan 0.000 0.450 10 L N 1.094 122.299 121.223 -0.029 0.000 2.109 10 L HA -0.183 4.158 4.340 0.002 0.000 0.207 10 L C 1.933 178.821 176.870 0.030 0.000 1.086 10 L CA 1.348 56.179 54.840 -0.015 0.000 0.760 10 L CB -0.138 41.860 42.059 -0.102 0.000 0.910 10 L HN 0.637 nan 8.230 nan 0.000 0.437 11 S N -1.264 114.438 115.700 0.004 0.000 2.440 11 S HA -0.252 4.219 4.470 0.002 0.000 0.240 11 S C 2.080 176.753 174.600 0.121 0.000 1.014 11 S CA 1.424 59.678 58.200 0.090 0.000 0.980 11 S CB -0.621 62.638 63.200 0.098 0.000 0.775 11 S HN 0.500 nan 8.310 nan 0.000 0.499 12 S N 1.540 117.293 115.700 0.088 0.000 2.370 12 S HA -0.113 4.358 4.470 0.002 0.000 0.226 12 S C 1.859 176.524 174.600 0.107 0.000 1.033 12 S CA 1.615 59.871 58.200 0.094 0.000 1.011 12 S CB -0.533 62.721 63.200 0.089 0.000 0.852 12 S HN 0.828 nan 8.310 nan 0.000 0.457 13 V N -1.544 118.443 119.914 0.122 0.000 3.621 13 V HA 0.536 4.657 4.120 0.002 0.000 0.263 13 V C 0.321 176.483 176.094 0.113 0.000 1.272 13 V CA -0.284 62.081 62.300 0.107 0.000 1.080 13 V CB -0.078 31.811 31.823 0.110 0.000 0.816 13 V HN 0.366 nan 8.190 nan 0.000 0.451 14 L N 4.111 125.433 121.223 0.165 0.000 2.298 14 L HA 0.677 5.018 4.340 0.002 0.000 0.284 14 L C -0.538 176.537 176.870 0.342 0.000 1.013 14 L CA -0.475 54.488 54.840 0.204 0.000 0.824 14 L CB 1.063 43.262 42.059 0.233 0.000 1.221 14 L HN 0.604 nan 8.230 nan 0.000 0.418 15 N N 2.774 121.621 118.700 0.244 0.000 2.483 15 N HA 0.430 5.171 4.740 0.002 0.000 0.285 15 N C 0.455 175.983 175.510 0.031 0.000 1.210 15 N CA -0.736 52.406 53.050 0.153 0.000 0.931 15 N CB 0.697 39.206 38.487 0.036 0.000 1.220 15 N HN 0.437 nan 8.380 nan 0.000 0.542 16 R N -0.468 119.815 120.500 -0.363 0.000 2.152 16 R HA -0.089 4.252 4.340 0.002 0.000 0.232 16 R C 0.608 176.849 176.300 -0.099 0.000 1.117 16 R CA 1.301 57.174 56.100 -0.379 0.000 0.981 16 R CB -0.264 29.729 30.300 -0.511 0.000 0.870 16 R HN 0.655 nan 8.270 nan 0.000 0.451 17 E N -0.256 119.906 120.200 -0.064 0.000 2.208 17 E HA -0.094 4.257 4.350 0.002 0.000 0.193 17 E C 1.079 177.684 176.600 0.009 0.000 0.988 17 E CA 0.820 57.206 56.400 -0.023 0.000 0.828 17 E CB 0.061 29.748 29.700 -0.022 0.000 0.763 17 E HN 0.260 nan 8.360 nan 0.000 0.478 18 C N 0.764 120.084 119.300 0.033 0.000 2.688 18 C HA 0.262 4.723 4.460 0.002 0.000 0.297 18 C C 0.323 175.363 174.990 0.084 0.000 1.308 18 C CA -0.371 58.671 59.018 0.039 0.000 1.726 18 C CB -0.936 26.817 27.740 0.021 0.000 1.982 18 C HN 0.122 nan 8.230 nan 0.000 0.604 19 T N 1.583 116.214 114.554 0.130 0.000 2.772 19 T HA 0.471 4.822 4.350 0.002 0.000 0.288 19 T C -0.282 174.497 174.700 0.131 0.000 0.994 19 T CA -0.075 62.158 62.100 0.221 0.000 0.951 19 T CB 1.177 70.259 68.868 0.357 0.000 0.933 19 T HN 0.357 nan 8.240 nan 0.000 0.447 20 R N 1.487 122.032 120.500 0.075 0.000 2.807 20 R HA 0.753 5.094 4.340 0.002 0.000 0.276 20 R C -0.765 175.532 176.300 -0.005 0.000 0.979 20 R CA -0.492 55.623 56.100 0.026 0.000 0.928 20 R CB 1.840 32.136 30.300 -0.006 0.000 1.191 20 R HN 0.605 nan 8.270 nan 0.000 0.471 21 S N 0.570 116.272 115.700 0.003 0.000 2.599 21 S HA 0.433 4.903 4.470 0.002 0.000 0.287 21 S C -0.711 173.870 174.600 -0.031 0.000 1.105 21 S CA -0.553 57.639 58.200 -0.013 0.000 0.899 21 S CB 0.993 64.210 63.200 0.029 0.000 1.100 21 S HN 0.733 nan 8.310 nan 0.000 0.482 22 R N 0.327 120.785 120.500 -0.070 0.000 3.627 22 R HA -0.127 4.214 4.340 0.002 0.000 0.281 22 R C -0.359 175.824 176.300 -0.195 0.000 1.140 22 R CA 0.611 56.634 56.100 -0.128 0.000 0.761 22 R CB -2.479 27.806 30.300 -0.025 0.000 1.181 22 R HN 0.417 nan 8.270 nan 0.000 0.472 23 V N 0.936 120.758 119.914 -0.153 0.000 2.655 23 V HA -0.006 4.115 4.120 0.002 0.000 0.300 23 V C 0.700 176.685 176.094 -0.181 0.000 1.044 23 V CA 0.415 62.662 62.300 -0.089 0.000 1.095 23 V CB 0.660 32.443 31.823 -0.067 0.000 0.952 23 V HN 0.178 nan 8.190 nan 0.000 0.485 24 H N 2.942 122.007 119.070 -0.008 0.000 2.551 24 H HA 0.654 5.211 4.556 0.001 0.000 0.321 24 H C -0.110 175.219 175.328 0.002 0.000 1.028 24 H CA -0.313 55.733 56.048 -0.002 0.000 1.215 24 H CB 1.323 31.084 29.762 -0.002 0.000 1.414 24 H HN 1.028 nan 8.280 nan 0.000 0.480 25 C N 2.167 121.524 119.300 0.095 0.000 3.082 25 C HA 0.342 4.803 4.460 0.002 0.000 0.324 25 C C 0.355 175.382 174.990 0.060 0.000 1.210 25 C CA -0.742 58.318 59.018 0.069 0.000 1.366 25 C CB 1.700 29.472 27.740 0.053 0.000 1.756 25 C HN 0.930 nan 8.230 nan 0.000 0.485 26 Q N 1.603 121.435 119.800 0.052 0.000 2.247 26 Q HA 0.332 4.673 4.340 0.002 0.000 0.204 26 Q C 0.644 176.670 176.000 0.043 0.000 0.872 26 Q CA 0.452 56.283 55.803 0.046 0.000 0.951 26 Q CB 0.560 29.320 28.738 0.037 0.000 1.099 26 Q HN 0.977 nan 8.270 nan 0.000 0.501 27 S N -1.976 113.754 115.700 0.050 0.000 2.615 27 S HA 0.291 4.762 4.470 0.002 0.000 0.269 27 S C 0.061 174.697 174.600 0.060 0.000 1.161 27 S CA -0.984 57.242 58.200 0.044 0.000 0.817 27 S CB 1.650 64.864 63.200 0.023 0.000 1.131 27 S HN 0.058 nan 8.310 nan 0.000 0.467 28 K N 0.909 121.319 120.400 0.017 0.000 2.057 28 K HA -0.007 4.314 4.320 0.002 0.000 0.206 28 K C 1.988 178.587 176.600 -0.002 0.000 1.050 28 K CA 1.341 57.601 56.287 -0.045 0.000 0.935 28 K CB -0.339 31.952 32.500 -0.349 0.000 0.715 28 K HN 0.630 nan 8.250 nan 0.000 0.439 29 K N 0.502 120.912 120.400 0.017 0.000 2.063 29 K HA -0.217 4.104 4.320 0.002 0.000 0.208 29 K C 2.288 178.967 176.600 0.132 0.000 1.048 29 K CA 1.456 57.810 56.287 0.112 0.000 0.928 29 K CB -0.059 32.491 32.500 0.084 0.000 0.713 29 K HN -0.044 nan 8.250 nan 0.000 0.442 30 R N 0.542 121.083 120.500 0.068 0.000 2.066 30 R HA -0.017 4.324 4.340 0.002 0.000 0.232 30 R C 2.014 178.363 176.300 0.080 0.000 1.131 30 R CA 1.705 57.833 56.100 0.047 0.000 0.955 30 R CB -0.722 29.597 30.300 0.032 0.000 0.851 30 R HN 0.310 nan 8.270 nan 0.000 0.432 31 A N 0.527 123.411 122.820 0.107 0.000 1.883 31 A HA -0.145 4.176 4.320 0.002 0.000 0.217 31 A C 2.216 179.891 177.584 0.153 0.000 1.186 31 A CA 1.666 53.779 52.037 0.127 0.000 0.624 31 A CB -0.736 18.379 19.000 0.192 0.000 0.822 31 A HN 0.361 nan 8.150 nan 0.000 0.444 32 L N -1.005 120.339 121.223 0.202 0.000 2.201 32 L HA -0.173 4.168 4.340 0.002 0.000 0.212 32 L C 2.542 179.624 176.870 0.352 0.000 1.105 32 L CA 1.351 56.341 54.840 0.250 0.000 0.775 32 L CB -0.538 41.647 42.059 0.209 0.000 0.913 32 L HN 0.503 nan 8.230 nan 0.000 0.440 33 E N 0.374 120.735 120.200 0.269 0.000 2.046 33 E HA -0.169 4.182 4.350 0.002 0.000 0.190 33 E C 2.323 178.960 176.600 0.062 0.000 0.982 33 E CA 0.955 57.403 56.400 0.081 0.000 0.800 33 E CB 0.001 29.628 29.700 -0.123 0.000 0.756 33 E HN 0.431 nan 8.360 nan 0.000 0.449 34 I N 1.140 121.742 120.570 0.054 0.000 2.163 34 I HA -0.303 3.868 4.170 0.002 0.000 0.243 34 I C 2.372 178.512 176.117 0.038 0.000 1.085 34 I CA 1.146 62.466 61.300 0.033 0.000 1.347 34 I CB -0.189 37.828 38.000 0.027 0.000 1.044 34 I HN 0.134 nan 8.210 nan 0.000 0.408 35 I N -0.040 120.564 120.570 0.057 0.000 2.286 35 I HA -0.294 3.877 4.170 0.002 0.000 0.248 35 I C 2.579 178.726 176.117 0.051 0.000 1.115 35 I CA 1.235 62.559 61.300 0.040 0.000 1.392 35 I CB -0.240 37.788 38.000 0.047 0.000 1.065 35 I HN 0.170 nan 8.210 nan 0.000 0.418 36 S N 0.109 115.870 115.700 0.100 0.000 2.382 36 S HA -0.198 4.273 4.470 0.002 0.000 0.228 36 S C 1.839 176.474 174.600 0.058 0.000 1.027 36 S CA 1.257 59.523 58.200 0.109 0.000 0.991 36 S CB -0.214 63.112 63.200 0.211 0.000 0.823 36 S HN 0.454 nan 8.310 nan 0.000 0.469 37 E N 0.939 121.162 120.200 0.038 0.000 2.017 37 E HA -0.095 4.256 4.350 0.002 0.000 0.193 37 E C 2.105 178.712 176.600 0.012 0.000 0.997 37 E CA 0.988 57.397 56.400 0.015 0.000 0.804 37 E CB -0.295 29.407 29.700 0.003 0.000 0.757 37 E HN 0.366 nan 8.360 nan 0.000 0.448 38 L N 0.466 121.695 121.223 0.010 0.000 2.043 38 L HA -0.262 4.079 4.340 0.002 0.000 0.212 38 L C 2.515 179.386 176.870 0.002 0.000 1.075 38 L CA 1.299 56.142 54.840 0.004 0.000 0.752 38 L CB -0.429 41.629 42.059 -0.001 0.000 0.891 38 L HN 0.188 nan 8.230 nan 0.000 0.432 39 A N -0.662 122.159 122.820 0.002 0.000 1.970 39 A HA 0.015 4.336 4.320 0.002 0.000 0.216 39 A C 2.499 180.087 177.584 0.006 0.000 1.170 39 A CA 1.197 53.233 52.037 -0.002 0.000 0.645 39 A CB -0.492 18.505 19.000 -0.006 0.000 0.816 39 A HN 0.385 nan 8.150 nan 0.000 0.447 40 A N 0.116 122.945 122.820 0.014 0.000 1.877 40 A HA -0.186 4.135 4.320 0.002 0.000 0.216 40 A C 2.108 179.697 177.584 0.009 0.000 1.186 40 A CA 1.943 53.989 52.037 0.015 0.000 0.620 40 A CB -0.507 18.505 19.000 0.018 0.000 0.822 40 A HN 0.487 nan 8.150 nan 0.000 0.443 41 K N -0.876 119.528 120.400 0.006 0.000 2.074 41 K HA -0.208 4.113 4.320 0.002 0.000 0.209 41 K C 2.241 178.843 176.600 0.003 0.000 1.048 41 K CA 1.702 57.991 56.287 0.003 0.000 0.926 41 K CB -0.102 32.399 32.500 0.001 0.000 0.713 41 K HN 0.478 nan 8.250 nan 0.000 0.444 42 Q N -0.094 119.708 119.800 0.003 0.000 2.230 42 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 42 Q C 1.902 177.906 176.000 0.006 0.000 0.963 42 Q CA 0.976 56.782 55.803 0.004 0.000 0.866 42 Q CB 0.184 28.924 28.738 0.003 0.000 0.931 42 Q HN 0.382 nan 8.270 nan 0.000 0.452 43 L N -0.311 120.916 121.223 0.007 0.000 2.585 43 L HA 0.137 4.478 4.340 0.002 0.000 0.226 43 L C 0.296 177.172 176.870 0.009 0.000 1.113 43 L CA -0.152 54.693 54.840 0.008 0.000 0.876 43 L CB 0.231 42.295 42.059 0.009 0.000 1.072 43 L HN -0.109 nan 8.230 nan 0.000 0.468 44 S N 1.172 116.877 115.700 0.008 0.000 3.711 44 S HA -0.127 4.344 4.470 0.002 0.000 0.374 44 S C -0.209 174.397 174.600 0.009 0.000 0.969 44 S CA 0.448 58.652 58.200 0.007 0.000 1.198 44 S CB -1.271 61.933 63.200 0.007 0.000 0.903 44 S HN 0.277 nan 8.310 nan 0.000 0.493 45 L N 1.425 122.655 121.223 0.011 0.000 2.388 45 L HA 0.575 4.916 4.340 0.002 0.000 0.264 45 L C -2.160 174.718 176.870 0.014 0.000 0.998 45 L CA -2.341 52.507 54.840 0.013 0.000 0.817 45 L CB 2.254 44.323 42.059 0.017 0.000 1.338 45 L HN -0.050 nan 8.230 nan 0.000 0.414 46 P HA 0.156 nan 4.420 nan 0.000 0.276 46 P C -2.351 174.961 177.300 0.021 0.000 1.243 46 P CA -1.346 61.761 63.100 0.012 0.000 0.768 46 P CB 0.776 32.481 31.700 0.009 0.000 0.856 47 P HA -0.281 nan 4.420 nan 0.000 0.219 47 P C 1.761 179.099 177.300 0.064 0.000 1.158 47 P CA 1.953 65.072 63.100 0.031 0.000 0.895 47 P CB -0.291 31.409 31.700 -0.000 0.000 0.792 48 Q N -0.506 119.315 119.800 0.035 0.000 2.217 48 Q HA -0.129 4.211 4.340 0.002 0.000 0.209 48 Q C 2.099 178.172 176.000 0.121 0.000 0.988 48 Q CA 1.589 57.432 55.803 0.067 0.000 0.878 48 Q CB -1.996 26.756 28.738 0.022 0.000 0.909 48 Q HN 0.195 nan 8.270 nan 0.000 0.424 49 V N 1.104 121.065 119.914 0.079 0.000 2.379 49 V HA -0.176 3.945 4.120 0.002 0.000 0.245 49 V C 2.608 178.747 176.094 0.075 0.000 1.044 49 V CA 1.356 63.695 62.300 0.066 0.000 1.036 49 V CB -0.450 31.397 31.823 0.041 0.000 0.664 49 V HN 0.146 nan 8.190 nan 0.000 0.453 50 V N -0.513 119.451 119.914 0.082 0.000 2.343 50 V HA -0.271 3.850 4.120 0.002 0.000 0.247 50 V C 2.176 178.331 176.094 0.102 0.000 1.051 50 V CA 2.393 64.738 62.300 0.074 0.000 1.036 50 V CB -0.752 31.113 31.823 0.071 0.000 0.654 50 V HN 0.555 nan 8.190 nan 0.000 0.451 51 F N 0.956 120.902 119.950 -0.008 0.000 2.102 51 F HA -0.157 4.371 4.527 0.001 0.000 0.298 51 F C 2.549 178.341 175.800 -0.014 0.000 1.105 51 F CA 1.958 59.952 58.000 -0.010 0.000 1.239 51 F CB -0.203 38.790 39.000 -0.011 0.000 0.991 51 F HN 0.082 nan 8.300 nan 0.000 0.474 52 E N 0.508 120.767 120.200 0.098 0.000 2.085 52 E HA -0.222 4.129 4.350 0.002 0.000 0.194 52 E C 2.368 178.915 176.600 -0.089 0.000 0.994 52 E CA 1.123 57.516 56.400 -0.012 0.000 0.801 52 E CB -0.673 29.059 29.700 0.054 0.000 0.743 52 E HN 0.479 nan 8.360 nan 0.000 0.453 53 A N 1.246 124.036 122.820 -0.050 0.000 1.865 53 A HA -0.200 4.121 4.320 0.002 0.000 0.217 53 A C 2.347 179.866 177.584 -0.108 0.000 1.191 53 A CA 1.585 53.590 52.037 -0.055 0.000 0.623 53 A CB -0.792 18.197 19.000 -0.019 0.000 0.826 53 A HN 0.228 nan 8.150 nan 0.000 0.444 54 I N -1.066 119.417 120.570 -0.145 0.000 2.315 54 I HA -0.201 3.970 4.170 0.002 0.000 0.248 54 I C 2.388 178.342 176.117 -0.270 0.000 1.117 54 I CA 0.877 62.065 61.300 -0.187 0.000 1.404 54 I CB -0.228 37.672 38.000 -0.166 0.000 1.071 54 I HN 0.319 nan 8.210 nan 0.000 0.419 55 L N 0.517 121.506 121.223 -0.391 0.000 2.046 55 L HA -0.181 4.160 4.340 0.002 0.000 0.208 55 L C 2.506 179.242 176.870 -0.224 0.000 1.077 55 L CA 2.054 56.658 54.840 -0.394 0.000 0.747 55 L CB -1.010 40.736 42.059 -0.521 0.000 0.896 55 L HN 0.162 nan 8.230 nan 0.000 0.432 56 T N -0.793 113.658 114.554 -0.171 0.000 2.699 56 T HA -0.264 4.087 4.350 0.002 0.000 0.268 56 T C 2.011 176.641 174.700 -0.117 0.000 1.036 56 T CA 1.828 63.860 62.100 -0.113 0.000 1.147 56 T CB -0.186 68.633 68.868 -0.081 0.000 0.862 56 T HN 0.227 nan 8.240 nan 0.000 0.446 57 R N 1.273 121.683 120.500 -0.150 0.000 2.075 57 R HA 0.032 4.373 4.340 0.002 0.000 0.226 57 R C 2.202 178.404 176.300 -0.163 0.000 1.114 57 R CA 1.530 57.525 56.100 -0.175 0.000 0.972 57 R CB -0.669 29.452 30.300 -0.299 0.000 0.869 57 R HN 0.229 nan 8.270 nan 0.000 0.437 58 E N 0.724 120.820 120.200 -0.173 0.000 2.160 58 E HA -0.150 4.201 4.350 0.002 0.000 0.195 58 E C 1.259 177.791 176.600 -0.114 0.000 0.991 58 E CA 1.539 57.854 56.400 -0.141 0.000 0.810 58 E CB 0.028 29.622 29.700 -0.176 0.000 0.742 58 E HN 0.341 nan 8.360 nan 0.000 0.466 59 K N -0.682 119.650 120.400 -0.114 0.000 2.439 59 K HA -0.013 4.308 4.320 0.002 0.000 0.197 59 K C 1.794 178.357 176.600 -0.061 0.000 1.041 59 K CA 0.835 57.071 56.287 -0.084 0.000 0.970 59 K CB 0.005 32.457 32.500 -0.079 0.000 0.773 59 K HN 0.292 nan 8.250 nan 0.000 0.479 60 M N -0.516 119.047 119.600 -0.062 0.000 2.435 60 M HA 0.053 4.534 4.480 0.002 0.000 0.265 60 M C 0.627 176.911 176.300 -0.028 0.000 1.104 60 M CA 0.346 55.622 55.300 -0.040 0.000 1.140 60 M CB 0.868 33.444 32.600 -0.039 0.000 1.372 60 M HN 0.096 nan 8.290 nan 0.000 0.456 61 G N -0.345 108.436 108.800 -0.032 0.000 2.503 61 G HA2 0.163 4.124 3.960 0.002 0.000 0.305 61 G HA3 0.163 4.124 3.960 0.002 0.000 0.305 61 G C -1.329 173.572 174.900 0.002 0.000 1.575 61 G CA -0.726 44.369 45.100 -0.008 0.000 0.890 61 G HN -0.045 nan 8.290 nan 0.000 0.612 62 S N 0.047 115.758 115.700 0.019 0.000 2.546 62 S HA 0.326 4.797 4.470 0.002 0.000 0.290 62 S C 1.750 176.424 174.600 0.123 0.000 1.290 62 S CA 0.773 59.010 58.200 0.062 0.000 1.069 62 S CB 0.373 63.620 63.200 0.080 0.000 0.846 62 S HN 1.398 nan 8.310 nan 0.000 0.495 63 T N 2.195 116.867 114.554 0.197 0.000 3.219 63 T HA 0.266 4.617 4.350 0.002 0.000 0.249 63 T C 0.770 175.587 174.700 0.195 0.000 1.099 63 T CA -0.000 62.224 62.100 0.208 0.000 0.988 63 T CB -0.199 68.802 68.868 0.222 0.000 0.999 63 T HN 0.644 nan 8.240 nan 0.000 0.550 64 G N 2.294 111.233 108.800 0.232 0.000 2.391 64 G HA2 0.485 4.446 3.960 0.002 0.000 0.305 64 G HA3 0.485 4.446 3.960 0.002 0.000 0.305 64 G C 0.721 175.664 174.900 0.072 0.000 1.072 64 G CA -0.901 44.261 45.100 0.104 0.000 1.016 64 G HN 0.729 nan 8.290 nan 0.000 0.418 65 I N 1.224 121.815 120.570 0.035 0.000 3.686 65 I HA 0.426 4.597 4.170 0.002 0.000 0.308 65 I C 0.896 177.024 176.117 0.017 0.000 1.254 65 I CA 0.158 61.476 61.300 0.031 0.000 1.175 65 I CB -0.760 37.255 38.000 0.025 0.000 1.009 65 I HN 0.617 nan 8.210 nan 0.000 0.459 66 G N 1.762 110.570 108.800 0.013 0.000 2.690 66 G HA2 -0.209 3.752 3.960 0.002 0.000 0.686 66 G HA3 -0.209 3.752 3.960 0.002 0.000 0.686 66 G C -0.155 174.743 174.900 -0.003 0.000 1.277 66 G CA -0.410 44.696 45.100 0.009 0.000 0.799 66 G HN 0.482 nan 8.290 nan 0.000 0.613 67 N N -0.856 117.843 118.700 -0.002 0.000 2.738 67 N HA -0.110 4.631 4.740 0.002 0.000 0.249 67 N C 1.621 177.122 175.510 -0.015 0.000 1.047 67 N CA 2.623 55.669 53.050 -0.005 0.000 0.707 67 N CB -1.232 37.252 38.487 -0.004 0.000 0.937 67 N HN 2.696 nan 8.380 nan 0.000 0.545 68 G N -1.185 107.601 108.800 -0.024 0.000 2.187 68 G HA2 -0.316 3.645 3.960 0.002 0.000 0.261 68 G HA3 -0.316 3.645 3.960 0.002 0.000 0.261 68 G C 0.053 174.907 174.900 -0.077 0.000 1.000 68 G CA 0.655 45.727 45.100 -0.046 0.000 0.718 68 G HN 0.496 nan 8.290 nan 0.000 0.519 69 I N 0.435 120.961 120.570 -0.073 0.000 2.441 69 I HA 0.797 4.968 4.170 0.002 0.000 0.295 69 I C 0.395 176.427 176.117 -0.141 0.000 0.994 69 I CA -1.191 60.064 61.300 -0.075 0.000 1.144 69 I CB 1.451 39.439 38.000 -0.020 0.000 1.314 69 I HN 0.462 nan 8.210 nan 0.000 0.445 70 A N 7.040 129.749 122.820 -0.186 0.000 2.455 70 A HA 0.826 5.147 4.320 0.002 0.000 0.300 70 A C -0.802 176.759 177.584 -0.037 0.000 1.040 70 A CA -0.430 51.456 52.037 -0.252 0.000 0.697 70 A CB 1.330 19.823 19.000 -0.845 0.000 1.265 70 A HN 0.588 nan 8.150 nan 0.000 0.407 71 I N 3.098 123.719 120.570 0.086 0.000 2.697 71 I HA 0.242 4.412 4.170 0.002 0.000 0.279 71 I C -2.624 173.676 176.117 0.306 0.000 1.171 71 I CA -1.794 59.629 61.300 0.205 0.000 1.135 71 I CB 1.439 39.547 38.000 0.179 0.000 1.445 71 I HN 0.306 nan 8.210 nan 0.000 0.541 72 P HA 0.128 nan 4.420 nan 0.000 0.271 72 P C -0.917 176.536 177.300 0.255 0.000 1.216 72 P CA 0.466 63.691 63.100 0.208 0.000 0.776 72 P CB 0.478 32.276 31.700 0.164 0.000 0.881 73 H N 0.149 119.250 119.070 0.051 0.000 3.064 73 H HA 0.784 5.341 4.556 0.001 0.000 0.352 73 H C -1.103 174.231 175.328 0.009 0.000 1.260 73 H CA -1.163 54.907 56.048 0.036 0.000 1.160 73 H CB 1.374 31.172 29.762 0.061 0.000 1.879 73 H HN 0.600 nan 8.280 nan 0.000 0.544 74 G N 0.968 109.815 108.800 0.079 0.000 2.673 74 G HA2 0.453 4.414 3.960 0.002 0.000 0.292 74 G HA3 0.453 4.414 3.960 0.002 0.000 0.292 74 G C -1.598 173.327 174.900 0.043 0.000 1.450 74 G CA -1.200 43.903 45.100 0.005 0.000 0.837 74 G HN 0.824 nan 8.290 nan 0.000 0.505 75 K N 0.610 121.029 120.400 0.032 0.000 2.138 75 K HA 0.807 5.128 4.320 0.002 0.000 0.263 75 K C -0.523 176.091 176.600 0.023 0.000 0.965 75 K CA -0.822 55.488 56.287 0.038 0.000 0.868 75 K CB 2.110 34.639 32.500 0.048 0.000 1.083 75 K HN 0.345 nan 8.250 nan 0.000 0.443 76 L N 0.664 121.902 121.223 0.024 0.000 2.793 76 L HA 0.384 4.725 4.340 0.002 0.000 0.242 76 L C 0.389 177.273 176.870 0.023 0.000 1.315 76 L CA -1.396 53.456 54.840 0.020 0.000 1.263 76 L CB 0.582 42.652 42.059 0.018 0.000 2.076 76 L HN 0.670 nan 8.230 nan 0.000 0.575 77 E N 0.390 120.603 120.200 0.021 0.000 2.349 77 E HA 0.061 4.412 4.350 0.002 0.000 0.262 77 E C 0.562 177.178 176.600 0.026 0.000 1.088 77 E CA -0.061 56.352 56.400 0.022 0.000 0.899 77 E CB 1.009 30.720 29.700 0.019 0.000 1.044 77 E HN 0.436 nan 8.360 nan 0.000 0.420 78 E N 0.823 121.039 120.200 0.026 0.000 2.204 78 E HA -0.218 4.133 4.350 0.002 0.000 0.195 78 E C 0.955 177.572 176.600 0.028 0.000 0.990 78 E CA 1.377 57.794 56.400 0.029 0.000 0.821 78 E CB -0.051 29.665 29.700 0.026 0.000 0.750 78 E HN 0.497 nan 8.360 nan 0.000 0.477 79 D N -0.032 120.381 120.400 0.023 0.000 2.403 79 D HA -0.116 4.525 4.640 0.002 0.000 0.227 79 D C 1.310 177.623 176.300 0.022 0.000 0.995 79 D CA 0.888 54.900 54.000 0.021 0.000 0.928 79 D CB -0.268 40.542 40.800 0.017 0.000 0.887 79 D HN -0.069 nan 8.370 nan 0.000 0.529 80 T N 0.365 114.933 114.554 0.025 0.000 2.915 80 T HA -0.044 4.307 4.350 0.002 0.000 0.269 80 T C 1.497 176.214 174.700 0.028 0.000 1.071 80 T CA 1.288 63.402 62.100 0.024 0.000 1.132 80 T CB -0.444 68.437 68.868 0.022 0.000 0.878 80 T HN 0.450 nan 8.240 nan 0.000 0.479 81 L N -1.000 120.244 121.223 0.035 0.000 5.394 81 L HA -0.291 4.050 4.340 0.002 0.000 0.428 81 L C 0.120 177.022 176.870 0.053 0.000 0.929 81 L CA 2.027 56.892 54.840 0.041 0.000 1.462 81 L CB -2.059 40.019 42.059 0.032 0.000 1.520 81 L HN 0.594 nan 8.230 nan 0.000 0.636 82 R N -0.285 120.243 120.500 0.048 0.000 2.710 82 R HA 0.904 5.245 4.340 0.002 0.000 0.270 82 R C -0.850 175.458 176.300 0.014 0.000 1.021 82 R CA -0.550 55.582 56.100 0.054 0.000 0.889 82 R CB 1.280 31.607 30.300 0.044 0.000 1.243 82 R HN 0.676 nan 8.270 nan 0.000 0.464 83 A N 1.666 124.466 122.820 -0.033 0.000 2.301 83 A HA 0.617 4.937 4.320 0.002 0.000 0.312 83 A C -0.686 176.839 177.584 -0.099 0.000 1.182 83 A CA -0.723 51.206 52.037 -0.180 0.000 0.826 83 A CB 1.498 20.102 19.000 -0.660 0.000 1.134 83 A HN 0.381 nan 8.150 nan 0.000 0.501 84 V N 1.852 121.718 119.914 -0.081 0.000 2.495 84 V HA 0.699 4.820 4.120 0.002 0.000 0.298 84 V C 0.719 176.769 176.094 -0.073 0.000 1.031 84 V CA 0.008 62.279 62.300 -0.047 0.000 0.871 84 V CB 1.873 33.679 31.823 -0.028 0.000 0.988 84 V HN 1.190 nan 8.190 nan 0.000 0.432 85 G N 3.099 111.849 108.800 -0.083 0.000 2.432 85 G HA2 0.699 4.660 3.960 0.002 0.000 0.331 85 G HA3 0.699 4.660 3.960 0.002 0.000 0.331 85 G C -1.424 173.312 174.900 -0.274 0.000 1.170 85 G CA -0.547 44.409 45.100 -0.240 0.000 0.943 85 G HN 0.572 nan 8.290 nan 0.000 0.483 86 V N 0.831 120.489 119.914 -0.427 0.000 2.709 86 V HA 0.636 4.757 4.120 0.002 0.000 0.308 86 V C -1.444 174.499 176.094 -0.251 0.000 1.062 86 V CA -0.709 61.455 62.300 -0.228 0.000 0.901 86 V CB 1.861 33.606 31.823 -0.129 0.000 1.003 86 V HN 0.695 nan 8.190 nan 0.000 0.425 87 F N 5.624 125.458 119.950 -0.193 0.000 2.579 87 F HA 0.764 5.292 4.527 0.001 0.000 0.325 87 F C -0.553 175.245 175.800 -0.002 0.000 1.162 87 F CA -0.708 57.250 58.000 -0.071 0.000 0.946 87 F CB 1.712 40.760 39.000 0.079 0.000 1.211 87 F HN 0.391 nan 8.300 nan 0.000 0.447 88 V N 3.712 123.267 119.914 -0.597 0.000 2.680 88 V HA 0.601 4.722 4.120 0.002 0.000 0.309 88 V C -1.161 174.562 176.094 -0.617 0.000 1.052 88 V CA -0.706 61.322 62.300 -0.454 0.000 0.908 88 V CB 1.682 33.375 31.823 -0.216 0.000 1.001 88 V HN 0.831 nan 8.190 nan 0.000 0.431 89 Q N 3.866 123.422 119.800 -0.407 0.000 2.368 89 Q HA 0.552 4.893 4.340 0.002 0.000 0.263 89 Q C -1.469 174.415 176.000 -0.194 0.000 1.009 89 Q CA -0.638 54.986 55.803 -0.298 0.000 0.818 89 Q CB 1.717 30.347 28.738 -0.179 0.000 1.239 89 Q HN 0.919 nan 8.270 nan 0.000 0.464 90 L N 3.150 124.270 121.223 -0.172 0.000 2.371 90 L HA 0.128 4.469 4.340 0.002 0.000 0.272 90 L C 1.301 178.071 176.870 -0.168 0.000 1.124 90 L CA -0.256 54.494 54.840 -0.151 0.000 0.816 90 L CB 0.814 42.812 42.059 -0.102 0.000 1.129 90 L HN 0.739 nan 8.230 nan 0.000 0.448 91 E N 1.324 121.365 120.200 -0.266 0.000 2.150 91 E HA -0.087 4.264 4.350 0.002 0.000 0.193 91 E C 0.136 176.648 176.600 -0.148 0.000 0.985 91 E CA 0.912 57.136 56.400 -0.293 0.000 0.814 91 E CB 0.258 29.531 29.700 -0.712 0.000 0.752 91 E HN 0.697 nan 8.360 nan 0.000 0.466 92 T N 0.198 114.687 114.554 -0.109 0.000 2.881 92 T HA 0.469 4.820 4.350 0.002 0.000 0.291 92 T C -2.732 171.953 174.700 -0.024 0.000 0.990 92 T CA -2.101 59.977 62.100 -0.037 0.000 0.976 92 T CB 1.808 70.678 68.868 0.004 0.000 0.970 92 T HN -0.112 nan 8.240 nan 0.000 0.438 93 P HA 0.266 nan 4.420 nan 0.000 0.266 93 P C -0.173 177.144 177.300 0.027 0.000 1.195 93 P CA -0.438 62.660 63.100 -0.004 0.000 0.768 93 P CB 0.621 32.318 31.700 -0.004 0.000 0.838 94 I N -1.149 119.455 120.570 0.057 0.000 2.648 94 I HA 0.720 4.891 4.170 0.002 0.000 0.304 94 I C -0.119 176.083 176.117 0.141 0.000 1.009 94 I CA -1.715 59.645 61.300 0.101 0.000 1.114 94 I CB 2.111 40.196 38.000 0.142 0.000 1.293 94 I HN 0.221 nan 8.210 nan 0.000 0.449 95 A N 3.757 126.647 122.820 0.116 0.000 2.488 95 A HA 0.337 4.658 4.320 0.002 0.000 0.249 95 A C -0.361 177.338 177.584 0.191 0.000 1.083 95 A CA 0.147 52.254 52.037 0.117 0.000 0.768 95 A CB -0.268 18.769 19.000 0.063 0.000 1.017 95 A HN 0.798 nan 8.150 nan 0.000 0.496 96 F N 0.875 120.830 119.950 0.008 0.000 2.772 96 F HA 0.206 4.734 4.527 0.001 0.000 0.316 96 F C 0.760 176.564 175.800 0.006 0.000 1.114 96 F CA 0.541 58.546 58.000 0.008 0.000 1.191 96 F CB 0.441 39.447 39.000 0.010 0.000 1.065 96 F HN 0.775 nan 8.300 nan 0.000 0.534 97 D N 0.803 121.255 120.400 0.086 0.000 2.870 97 D HA -0.219 4.422 4.640 0.002 0.000 0.228 97 D C 0.158 176.519 176.300 0.102 0.000 1.147 97 D CA 0.707 54.732 54.000 0.042 0.000 0.757 97 D CB -1.032 39.745 40.800 -0.038 0.000 1.091 97 D HN 0.382 nan 8.370 nan 0.000 0.429 98 A N -0.109 122.805 122.820 0.158 0.000 2.448 98 A HA 0.355 4.676 4.320 0.002 0.000 0.239 98 A C 1.755 179.390 177.584 0.084 0.000 1.080 98 A CA 0.191 52.316 52.037 0.146 0.000 0.779 98 A CB 0.135 19.212 19.000 0.127 0.000 1.026 98 A HN 0.236 nan 8.150 nan 0.000 0.499 99 I N 0.397 121.011 120.570 0.072 0.000 2.399 99 I HA -0.202 3.969 4.170 0.002 0.000 0.254 99 I C 1.215 177.354 176.117 0.037 0.000 1.146 99 I CA 2.261 63.590 61.300 0.048 0.000 1.412 99 I CB -0.272 37.754 38.000 0.043 0.000 1.076 99 I HN 0.768 nan 8.210 nan 0.000 0.432 100 D N -1.901 118.521 120.400 0.037 0.000 2.535 100 D HA 0.045 4.685 4.640 0.002 0.000 0.229 100 D C 1.028 177.346 176.300 0.030 0.000 1.238 100 D CA 0.230 54.246 54.000 0.028 0.000 0.824 100 D CB -0.632 40.181 40.800 0.022 0.000 1.045 100 D HN 0.315 nan 8.370 nan 0.000 0.500 101 N N 0.435 119.158 118.700 0.038 0.000 2.805 101 N HA -0.275 4.466 4.740 0.002 0.000 0.216 101 N C -0.005 175.531 175.510 0.042 0.000 0.930 101 N CA 1.285 54.358 53.050 0.038 0.000 1.376 101 N CB -1.157 37.346 38.487 0.027 0.000 0.939 101 N HN 0.529 nan 8.380 nan 0.000 0.583 102 Q N 2.689 122.511 119.800 0.036 0.000 2.395 102 Q HA 0.195 4.536 4.340 0.002 0.000 0.271 102 Q C -2.086 173.940 176.000 0.043 0.000 1.026 102 Q CA -0.777 55.045 55.803 0.032 0.000 0.900 102 Q CB 0.720 29.470 28.738 0.020 0.000 1.266 102 Q HN 0.336 nan 8.270 nan 0.000 0.430 103 P HA 0.104 nan 4.420 nan 0.000 0.276 103 P C -1.045 176.262 177.300 0.012 0.000 1.244 103 P CA -0.253 62.877 63.100 0.049 0.000 0.801 103 P CB 0.952 32.677 31.700 0.041 0.000 1.006 104 V N 2.247 122.159 119.914 -0.003 0.000 2.547 104 V HA 0.235 4.356 4.120 0.002 0.000 0.299 104 V C 0.739 176.777 176.094 -0.093 0.000 1.040 104 V CA 0.009 62.244 62.300 -0.108 0.000 0.913 104 V CB 1.485 33.105 31.823 -0.338 0.000 0.992 104 V HN 0.732 nan 8.190 nan 0.000 0.449 105 D N 2.219 122.556 120.400 -0.106 0.000 2.490 105 D HA 0.154 4.795 4.640 0.002 0.000 0.246 105 D C -0.163 176.057 176.300 -0.134 0.000 1.196 105 D CA 0.061 54.001 54.000 -0.099 0.000 0.812 105 D CB 0.241 41.001 40.800 -0.067 0.000 1.191 105 D HN 0.353 nan 8.370 nan 0.000 0.531 106 L N 0.988 122.130 121.223 -0.134 0.000 2.372 106 L HA 0.552 4.893 4.340 0.002 0.000 0.274 106 L C -1.421 175.372 176.870 -0.128 0.000 0.988 106 L CA -0.853 53.908 54.840 -0.132 0.000 0.833 106 L CB 1.847 43.924 42.059 0.030 0.000 1.236 106 L HN -0.166 nan 8.230 nan 0.000 0.410 107 L N 3.819 124.921 121.223 -0.202 0.000 2.410 107 L HA 0.519 4.860 4.340 0.002 0.000 0.270 107 L C -0.932 175.993 176.870 0.091 0.000 0.983 107 L CA -0.163 54.630 54.840 -0.080 0.000 0.822 107 L CB 2.133 44.112 42.059 -0.134 0.000 1.285 107 L HN 0.279 nan 8.230 nan 0.000 0.409 108 F N 2.795 122.823 119.950 0.130 0.000 2.445 108 F HA 0.829 5.357 4.527 0.001 0.000 0.348 108 F C -0.181 175.699 175.800 0.133 0.000 1.125 108 F CA -0.597 57.549 58.000 0.243 0.000 0.983 108 F CB 1.156 40.311 39.000 0.259 0.000 1.198 108 F HN 0.543 nan 8.300 nan 0.000 0.436 109 A N 6.014 128.730 122.820 -0.173 0.000 2.317 109 A HA 0.760 5.081 4.320 0.002 0.000 0.327 109 A C -2.003 175.498 177.584 -0.139 0.000 1.178 109 A CA -0.651 51.362 52.037 -0.041 0.000 0.817 109 A CB 1.309 20.294 19.000 -0.025 0.000 1.189 109 A HN 0.767 nan 8.150 nan 0.000 0.489 110 L N 3.423 124.682 121.223 0.060 0.000 2.372 110 L HA 0.495 4.836 4.340 0.002 0.000 0.273 110 L C -1.485 175.414 176.870 0.049 0.000 0.989 110 L CA -0.391 54.477 54.840 0.048 0.000 0.841 110 L CB 1.454 43.609 42.059 0.160 0.000 1.225 110 L HN 0.513 nan 8.230 nan 0.000 0.414 111 L N 6.637 127.852 121.223 -0.012 0.000 2.255 111 L HA 0.520 4.861 4.340 0.002 0.000 0.289 111 L C -0.388 176.455 176.870 -0.045 0.000 1.046 111 L CA -0.330 54.506 54.840 -0.007 0.000 0.816 111 L CB 1.330 43.383 42.059 -0.010 0.000 1.197 111 L HN 0.313 nan 8.230 nan 0.000 0.427 112 V N 5.956 125.860 119.914 -0.017 0.000 2.459 112 V HA 0.438 4.559 4.120 0.002 0.000 0.295 112 V C -2.102 174.011 176.094 0.032 0.000 1.029 112 V CA -1.918 60.366 62.300 -0.027 0.000 0.874 112 V CB 2.118 33.962 31.823 0.034 0.000 0.985 112 V HN 0.577 nan 8.190 nan 0.000 0.438 113 P HA 0.128 nan 4.420 nan 0.000 0.269 113 P C 0.683 178.024 177.300 0.068 0.000 1.209 113 P CA 0.075 63.208 63.100 0.056 0.000 0.776 113 P CB 0.810 32.549 31.700 0.066 0.000 0.876 114 A N 3.581 126.431 122.820 0.051 0.000 1.958 114 A HA -0.226 4.095 4.320 0.002 0.000 0.221 114 A C 1.538 179.153 177.584 0.053 0.000 1.178 114 A CA 2.223 54.289 52.037 0.047 0.000 0.642 114 A CB -1.203 17.817 19.000 0.034 0.000 0.816 114 A HN 0.696 nan 8.150 nan 0.000 0.453 115 D N -1.336 119.096 120.400 0.054 0.000 2.319 115 D HA -0.007 4.634 4.640 0.002 0.000 0.230 115 D C 0.764 177.102 176.300 0.063 0.000 1.094 115 D CA 0.343 54.374 54.000 0.051 0.000 0.856 115 D CB -0.143 40.681 40.800 0.040 0.000 0.915 115 D HN 0.635 nan 8.370 nan 0.000 0.517 116 Q N -0.187 119.672 119.800 0.099 0.000 2.057 116 Q HA 0.052 4.392 4.340 0.002 0.000 0.216 116 Q C 1.311 177.407 176.000 0.159 0.000 0.788 116 Q CA 0.115 55.993 55.803 0.124 0.000 1.053 116 Q CB 1.106 29.980 28.738 0.228 0.000 1.210 116 Q HN 0.310 nan 8.270 nan 0.000 0.455 117 T N -1.722 112.903 114.554 0.119 0.000 2.915 117 T HA -0.056 4.295 4.350 0.002 0.000 0.269 117 T C 1.791 176.526 174.700 0.059 0.000 1.071 117 T CA 0.742 62.908 62.100 0.111 0.000 1.132 117 T CB 0.130 69.046 68.868 0.080 0.000 0.878 117 T HN -0.055 nan 8.240 nan 0.000 0.479 118 K N 1.110 121.526 120.400 0.026 0.000 2.057 118 K HA -0.018 4.303 4.320 0.002 0.000 0.206 118 K C 2.615 179.208 176.600 -0.012 0.000 1.050 118 K CA 1.755 58.039 56.287 -0.004 0.000 0.935 118 K CB -0.916 31.588 32.500 0.007 0.000 0.715 118 K HN 0.587 nan 8.250 nan 0.000 0.439 119 T N 0.540 115.073 114.554 -0.035 0.000 2.737 119 T HA -0.107 4.244 4.350 0.002 0.000 0.265 119 T C 1.594 176.237 174.700 -0.095 0.000 1.038 119 T CA 1.039 63.099 62.100 -0.067 0.000 1.144 119 T CB -0.428 68.275 68.868 -0.274 0.000 0.866 119 T HN 0.252 nan 8.240 nan 0.000 0.434 120 H N 0.697 119.809 119.070 0.071 0.000 2.567 120 H HA 0.160 4.717 4.556 0.002 0.000 0.276 120 H C 1.944 177.268 175.328 -0.007 0.000 1.016 120 H CA 0.147 56.224 56.048 0.049 0.000 1.186 120 H CB -0.230 29.561 29.762 0.048 0.000 1.351 120 H HN 0.144 nan 8.280 nan 0.000 0.605 121 L N 0.287 121.505 121.223 -0.009 0.000 2.217 121 L HA -0.089 4.252 4.340 0.002 0.000 0.211 121 L C 1.655 178.412 176.870 -0.188 0.000 1.107 121 L CA 1.606 56.369 54.840 -0.129 0.000 0.783 121 L CB -0.445 41.478 42.059 -0.227 0.000 0.919 121 L HN 0.159 nan 8.230 nan 0.000 0.442 122 H N -1.936 117.126 119.070 -0.014 0.000 2.436 122 H HA -0.018 4.539 4.556 0.001 0.000 0.294 122 H C 1.925 177.240 175.328 -0.020 0.000 1.048 122 H CA 1.598 57.630 56.048 -0.027 0.000 1.353 122 H CB -0.039 29.700 29.762 -0.039 0.000 1.414 122 H HN 0.276 nan 8.280 nan 0.000 0.536 123 T N 0.834 115.465 114.554 0.129 0.000 2.812 123 T HA -0.113 4.238 4.350 0.002 0.000 0.264 123 T C 1.970 176.669 174.700 -0.001 0.000 1.042 123 T CA 0.836 62.992 62.100 0.093 0.000 1.140 123 T CB -0.266 68.727 68.868 0.209 0.000 0.870 123 T HN 0.083 nan 8.240 nan 0.000 0.445 124 L N 1.279 122.497 121.223 -0.007 0.000 2.017 124 L HA -0.030 4.311 4.340 0.002 0.000 0.208 124 L C 2.670 179.478 176.870 -0.103 0.000 1.073 124 L CA 1.714 56.506 54.840 -0.081 0.000 0.745 124 L CB -1.104 40.873 42.059 -0.136 0.000 0.894 124 L HN 0.178 nan 8.230 nan 0.000 0.432 125 S N -0.932 114.719 115.700 -0.082 0.000 2.365 125 S HA -0.242 4.228 4.470 0.002 0.000 0.225 125 S C 2.097 176.653 174.600 -0.074 0.000 1.039 125 S CA 1.864 60.021 58.200 -0.071 0.000 1.033 125 S CB -0.554 62.614 63.200 -0.054 0.000 0.887 125 S HN 0.497 nan 8.310 nan 0.000 0.447 126 L N 1.019 122.199 121.223 -0.071 0.000 1.994 126 L HA -0.072 4.269 4.340 0.002 0.000 0.208 126 L C 2.262 179.030 176.870 -0.169 0.000 1.071 126 L CA 1.632 56.414 54.840 -0.097 0.000 0.745 126 L CB -0.471 41.541 42.059 -0.079 0.000 0.892 126 L HN 0.210 nan 8.230 nan 0.000 0.431 127 V N 0.472 120.236 119.914 -0.251 0.000 2.233 127 V HA -0.351 3.770 4.120 0.002 0.000 0.247 127 V C 2.875 178.815 176.094 -0.256 0.000 1.050 127 V CA 1.919 63.979 62.300 -0.400 0.000 1.010 127 V CB -1.247 30.174 31.823 -0.670 0.000 0.637 127 V HN 0.648 nan 8.190 nan 0.000 0.444 128 A N -0.296 122.420 122.820 -0.175 0.000 1.873 128 A HA -0.347 3.974 4.320 0.002 0.000 0.218 128 A C 2.218 179.747 177.584 -0.092 0.000 1.193 128 A CA 2.670 54.644 52.037 -0.104 0.000 0.629 128 A CB -0.653 18.303 19.000 -0.074 0.000 0.826 128 A HN 0.466 nan 8.150 nan 0.000 0.447 129 K N -0.384 119.962 120.400 -0.091 0.000 2.063 129 K HA -0.155 4.165 4.320 0.002 0.000 0.208 129 K C 2.225 178.775 176.600 -0.083 0.000 1.048 129 K CA 1.908 58.151 56.287 -0.074 0.000 0.928 129 K CB -0.286 32.175 32.500 -0.066 0.000 0.713 129 K HN 0.503 nan 8.250 nan 0.000 0.442 130 R N -0.058 120.372 120.500 -0.117 0.000 2.066 130 R HA -0.018 4.323 4.340 0.002 0.000 0.232 130 R C 1.823 178.061 176.300 -0.103 0.000 1.131 130 R CA 1.414 57.441 56.100 -0.123 0.000 0.955 130 R CB -0.244 29.951 30.300 -0.176 0.000 0.851 130 R HN 0.177 nan 8.270 nan 0.000 0.432 131 L N 0.434 121.595 121.223 -0.104 0.000 2.622 131 L HA 0.044 4.385 4.340 0.002 0.000 0.233 131 L C 2.097 178.944 176.870 -0.037 0.000 1.156 131 L CA 0.433 55.238 54.840 -0.059 0.000 0.866 131 L CB -0.153 41.884 42.059 -0.037 0.000 0.980 131 L HN 0.311 nan 8.230 nan 0.000 0.448 132 A N -1.417 121.376 122.820 -0.044 0.000 2.123 132 A HA -0.086 4.235 4.320 0.002 0.000 0.214 132 A C 0.984 178.552 177.584 -0.027 0.000 1.152 132 A CA 0.190 52.208 52.037 -0.031 0.000 0.728 132 A CB -0.183 18.798 19.000 -0.033 0.000 0.814 132 A HN 0.307 nan 8.150 nan 0.000 0.464 133 D N 0.195 120.575 120.400 -0.034 0.000 2.317 133 D HA 0.143 4.784 4.640 0.002 0.000 0.252 133 D C 0.451 176.738 176.300 -0.021 0.000 1.174 133 D CA -0.058 53.924 54.000 -0.029 0.000 0.866 133 D CB 0.846 41.624 40.800 -0.037 0.000 1.127 133 D HN 0.241 nan 8.370 nan 0.000 0.467 134 K N 1.682 122.073 120.400 -0.015 0.000 2.097 134 K HA -0.137 4.184 4.320 0.002 0.000 0.206 134 K C 1.944 178.540 176.600 -0.008 0.000 1.049 134 K CA 1.187 57.468 56.287 -0.009 0.000 0.933 134 K CB -0.090 32.406 32.500 -0.007 0.000 0.717 134 K HN 0.394 nan 8.250 nan 0.000 0.442 135 T N 1.178 115.725 114.554 -0.011 0.000 2.777 135 T HA -0.082 4.269 4.350 0.002 0.000 0.266 135 T C 1.849 176.543 174.700 -0.010 0.000 1.040 135 T CA 0.779 62.873 62.100 -0.010 0.000 1.141 135 T CB -0.077 68.785 68.868 -0.011 0.000 0.868 135 T HN 0.002 nan 8.240 nan 0.000 0.444 136 I N 1.422 121.980 120.570 -0.019 0.000 2.151 136 I HA -0.185 3.986 4.170 0.002 0.000 0.243 136 I C 2.887 179.001 176.117 -0.005 0.000 1.080 136 I CA 1.140 62.425 61.300 -0.025 0.000 1.339 136 I CB -1.721 36.251 38.000 -0.046 0.000 1.039 136 I HN 0.437 nan 8.210 nan 0.000 0.409 137 C N 0.620 119.921 119.300 0.002 0.000 2.429 137 C HA -0.109 4.352 4.460 0.002 0.000 0.277 137 C C 2.943 177.948 174.990 0.025 0.000 1.262 137 C CA 0.364 59.395 59.018 0.022 0.000 1.733 137 C CB -0.962 26.786 27.740 0.014 0.000 2.010 137 C HN 0.435 nan 8.230 nan 0.000 0.483 138 R N 0.891 121.399 120.500 0.013 0.000 2.083 138 R HA -0.100 4.241 4.340 0.002 0.000 0.237 138 R C 2.360 178.671 176.300 0.018 0.000 1.137 138 R CA 1.385 57.493 56.100 0.013 0.000 0.951 138 R CB -0.550 29.754 30.300 0.006 0.000 0.851 138 R HN 0.634 nan 8.270 nan 0.000 0.434 139 R N 0.535 121.045 120.500 0.016 0.000 2.070 139 R HA -0.076 4.265 4.340 0.002 0.000 0.233 139 R C 2.546 178.869 176.300 0.038 0.000 1.137 139 R CA 1.248 57.360 56.100 0.020 0.000 0.945 139 R CB -0.583 29.723 30.300 0.010 0.000 0.845 139 R HN 0.169 nan 8.270 nan 0.000 0.430 140 L N 0.447 121.702 121.223 0.053 0.000 2.079 140 L HA -0.190 4.151 4.340 0.002 0.000 0.210 140 L C 2.469 179.395 176.870 0.093 0.000 1.081 140 L CA 1.433 56.336 54.840 0.105 0.000 0.752 140 L CB -0.331 41.828 42.059 0.167 0.000 0.896 140 L HN 0.168 nan 8.230 nan 0.000 0.433 141 R N -0.549 119.986 120.500 0.058 0.000 2.276 141 R HA 0.006 4.347 4.340 0.002 0.000 0.203 141 R C 2.099 178.413 176.300 0.022 0.000 1.017 141 R CA 0.813 56.931 56.100 0.031 0.000 1.010 141 R CB -0.130 30.181 30.300 0.018 0.000 0.900 141 R HN 0.331 nan 8.270 nan 0.000 0.469 142 A N 1.191 124.028 122.820 0.029 0.000 2.044 142 A HA 0.311 4.632 4.320 0.002 0.000 0.213 142 A C 1.080 178.681 177.584 0.028 0.000 1.169 142 A CA 0.164 52.215 52.037 0.023 0.000 0.724 142 A CB 0.136 19.148 19.000 0.020 0.000 0.840 142 A HN 0.267 nan 8.150 nan 0.000 0.463 143 A N -0.014 122.831 122.820 0.041 0.000 2.587 143 A HA 0.213 4.534 4.320 0.002 0.000 0.233 143 A C 0.682 178.289 177.584 0.040 0.000 1.049 143 A CA 0.492 52.558 52.037 0.049 0.000 0.754 143 A CB 0.003 19.048 19.000 0.075 0.000 0.977 143 A HN 0.559 nan 8.150 nan 0.000 0.509 144 Q N 0.098 119.922 119.800 0.039 0.000 2.217 144 Q HA 0.145 4.486 4.340 0.002 0.000 0.217 144 Q C -0.005 176.018 176.000 0.038 0.000 0.844 144 Q CA 0.580 56.402 55.803 0.033 0.000 0.957 144 Q CB 0.474 29.229 28.738 0.029 0.000 1.127 144 Q HN 0.900 nan 8.270 nan 0.000 0.503 145 S N -1.279 114.450 115.700 0.049 0.000 2.569 145 S HA 0.283 4.754 4.470 0.002 0.000 0.280 145 S C -0.218 174.427 174.600 0.075 0.000 1.111 145 S CA -0.759 57.472 58.200 0.053 0.000 0.887 145 S CB 1.725 64.953 63.200 0.047 0.000 1.095 145 S HN -0.142 nan 8.310 nan 0.000 0.476 146 D N 1.117 121.560 120.400 0.071 0.000 2.178 146 D HA -0.066 4.575 4.640 0.002 0.000 0.201 146 D C 1.576 177.952 176.300 0.126 0.000 0.980 146 D CA 1.542 55.600 54.000 0.097 0.000 0.842 146 D CB -0.087 40.752 40.800 0.065 0.000 0.948 146 D HN 0.768 nan 8.370 nan 0.000 0.472 147 E N 0.937 121.192 120.200 0.091 0.000 2.107 147 E HA -0.146 4.205 4.350 0.002 0.000 0.191 147 E C 1.847 178.530 176.600 0.139 0.000 0.982 147 E CA 1.006 57.469 56.400 0.104 0.000 0.809 147 E CB -0.051 29.683 29.700 0.057 0.000 0.756 147 E HN 0.336 nan 8.360 nan 0.000 0.459 148 E N -0.018 120.245 120.200 0.106 0.000 2.031 148 E HA -0.180 4.170 4.350 0.002 0.000 0.193 148 E C 2.154 178.824 176.600 0.116 0.000 0.994 148 E CA 1.161 57.617 56.400 0.094 0.000 0.800 148 E CB -0.208 29.535 29.700 0.071 0.000 0.752 148 E HN 0.309 nan 8.360 nan 0.000 0.447 149 L N 0.158 121.471 121.223 0.150 0.000 1.971 149 L HA -0.265 4.076 4.340 0.002 0.000 0.215 149 L C 2.592 179.562 176.870 0.165 0.000 1.072 149 L CA 2.007 56.966 54.840 0.198 0.000 0.758 149 L CB -0.687 41.550 42.059 0.295 0.000 0.889 149 L HN 0.365 nan 8.230 nan 0.000 0.433 150 Y N 0.596 120.951 120.300 0.092 0.000 2.114 150 Y HA -0.399 4.152 4.550 0.001 0.000 0.282 150 Y C 2.761 178.667 175.900 0.010 0.000 1.165 150 Y CA 2.185 60.317 58.100 0.053 0.000 1.148 150 Y CB -0.289 38.205 38.460 0.056 0.000 0.972 150 Y HN 0.197 nan 8.280 nan 0.000 0.504 151 Q N 0.422 120.309 119.800 0.144 0.000 1.985 151 Q HA -0.228 4.113 4.340 0.002 0.000 0.207 151 Q C 2.245 178.206 176.000 -0.065 0.000 0.996 151 Q CA 2.821 58.653 55.803 0.048 0.000 0.851 151 Q CB -0.604 28.180 28.738 0.077 0.000 0.921 151 Q HN 0.660 nan 8.270 nan 0.000 0.418 152 I N -0.306 120.239 120.570 -0.042 0.000 2.118 152 I HA -0.300 3.871 4.170 0.002 0.000 0.241 152 I C 2.360 178.381 176.117 -0.160 0.000 1.070 152 I CA 1.402 62.658 61.300 -0.073 0.000 1.327 152 I CB -0.393 37.590 38.000 -0.028 0.000 1.034 152 I HN 0.290 nan 8.210 nan 0.000 0.405 153 I N 0.688 121.109 120.570 -0.248 0.000 2.394 153 I HA -0.259 3.912 4.170 0.002 0.000 0.251 153 I C 2.562 178.469 176.117 -0.351 0.000 1.136 153 I CA 1.763 62.839 61.300 -0.373 0.000 1.425 153 I CB -0.030 37.563 38.000 -0.678 0.000 1.079 153 I HN 0.393 nan 8.210 nan 0.000 0.425 154 T N -3.363 110.955 114.554 -0.395 0.000 3.067 154 T HA -0.046 4.305 4.350 0.002 0.000 0.261 154 T C 1.147 175.710 174.700 -0.228 0.000 1.110 154 T CA 0.816 62.696 62.100 -0.368 0.000 1.113 154 T CB -0.045 68.462 68.868 -0.601 0.000 0.917 154 T HN 0.452 nan 8.240 nan 0.000 0.499 155 D N 0.133 120.420 120.400 -0.188 0.000 3.006 155 D HA -0.138 4.503 4.640 0.002 0.000 0.205 155 D C -0.407 175.846 176.300 -0.080 0.000 1.075 155 D CA 1.307 55.237 54.000 -0.117 0.000 1.000 155 D CB -1.947 38.790 40.800 -0.105 0.000 1.097 155 D HN 0.514 nan 8.370 nan 0.000 0.426 156 T N 1.081 115.586 114.554 -0.081 0.000 3.766 156 T HA 0.500 4.851 4.350 0.002 0.000 0.327 156 T C -0.074 174.626 174.700 0.001 0.000 1.595 156 T CA 0.534 62.620 62.100 -0.024 0.000 1.204 156 T CB 0.190 69.064 68.868 0.010 0.000 1.245 156 T HN 0.362 nan 8.240 nan 0.000 0.875 157 E N 0.000 120.195 120.200 -0.009 0.000 2.725 157 E HA 0.000 4.351 4.350 0.002 0.000 0.291 157 E CA 0.000 56.401 56.400 0.003 0.000 0.976 157 E CB 0.000 29.714 29.700 0.024 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440