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 3f31_1_A DATA FIRST_RESID 11 DATA SEQUENCE TAEDIQERRQ QVLDRYHRFK ELSTLRRQKL EDSYRFQFFQ RDAEELEKWI DATA SEQUENCE QEKLQIASDE NYKDPTNLQG KLQKHQAFEA EVQANSGAIV KLDETGNLMI DATA SEQUENCE SEGHFASETI RTRLMELHRQ WELLLEKMRE KGIKLLQ 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 A N 1.867 124.685 122.820 -0.004 0.000 1.908 12 A HA -0.106 4.216 4.320 0.003 0.000 0.218 12 A C 1.973 179.555 177.584 -0.004 0.000 1.181 12 A CA 1.970 54.005 52.037 -0.004 0.000 0.627 12 A CB -0.415 18.582 19.000 -0.003 0.000 0.818 12 A HN 0.607 nan 8.150 nan 0.000 0.445 13 E N -0.404 119.794 120.200 -0.004 0.000 2.170 13 E HA -0.109 4.243 4.350 0.003 0.000 0.191 13 E C 1.319 177.916 176.600 -0.005 0.000 0.981 13 E CA 0.701 57.098 56.400 -0.004 0.000 0.830 13 E CB -0.139 29.559 29.700 -0.003 0.000 0.775 13 E HN 0.534 nan 8.360 nan 0.000 0.470 14 D N 1.488 121.885 120.400 -0.005 0.000 2.092 14 D HA -0.167 4.475 4.640 0.003 0.000 0.193 14 D C 2.000 178.296 176.300 -0.006 0.000 0.994 14 D CA 1.114 55.111 54.000 -0.005 0.000 0.828 14 D CB -0.282 40.515 40.800 -0.004 0.000 0.963 14 D HN 0.341 nan 8.370 nan 0.000 0.450 15 I N -1.117 119.449 120.570 -0.006 0.000 3.605 15 I HA 0.033 4.205 4.170 0.003 0.000 0.301 15 I C 1.729 177.841 176.117 -0.008 0.000 1.267 15 I CA 0.620 61.916 61.300 -0.007 0.000 1.236 15 I CB -0.160 37.836 38.000 -0.007 0.000 1.010 15 I HN -0.091 nan 8.210 nan 0.000 0.491 16 Q N 0.790 120.586 119.800 -0.007 0.000 2.391 16 Q HA 0.007 4.348 4.340 0.003 0.000 0.243 16 Q C 1.768 177.764 176.000 -0.008 0.000 0.874 16 Q CA -0.074 55.724 55.803 -0.008 0.000 0.950 16 Q CB 0.425 29.159 28.738 -0.006 0.000 1.103 16 Q HN 0.416 nan 8.270 nan 0.000 0.544 17 E N 1.044 121.240 120.200 -0.007 0.000 2.072 17 E HA -0.155 4.197 4.350 0.003 0.000 0.191 17 E C 1.902 178.496 176.600 -0.010 0.000 0.985 17 E CA 0.938 57.333 56.400 -0.008 0.000 0.801 17 E CB 0.045 29.741 29.700 -0.007 0.000 0.750 17 E HN 0.344 nan 8.360 nan 0.000 0.452 18 R N 0.529 121.023 120.500 -0.010 0.000 2.082 18 R HA -0.045 4.297 4.340 0.003 0.000 0.234 18 R C 2.287 178.579 176.300 -0.014 0.000 1.136 18 R CA 1.172 57.265 56.100 -0.011 0.000 0.935 18 R CB -0.317 29.977 30.300 -0.010 0.000 0.842 18 R HN 0.041 nan 8.270 nan 0.000 0.430 19 R N 0.469 120.959 120.500 -0.016 0.000 2.339 19 R HA -0.089 4.253 4.340 0.003 0.000 0.199 19 R C 1.842 178.130 176.300 -0.019 0.000 1.018 19 R CA 0.612 56.699 56.100 -0.022 0.000 1.036 19 R CB 0.083 30.369 30.300 -0.024 0.000 0.899 19 R HN 0.192 nan 8.270 nan 0.000 0.473 20 Q N 0.467 120.259 119.800 -0.014 0.000 2.442 20 Q HA -0.033 4.309 4.340 0.003 0.000 0.228 20 Q C 1.913 177.903 176.000 -0.017 0.000 0.902 20 Q CA 0.910 56.707 55.803 -0.010 0.000 0.933 20 Q CB 0.157 28.891 28.738 -0.007 0.000 1.071 20 Q HN 0.259 nan 8.270 nan 0.000 0.562 21 Q N -0.176 119.613 119.800 -0.018 0.000 2.050 21 Q HA -0.105 4.237 4.340 0.003 0.000 0.202 21 Q C 1.702 177.687 176.000 -0.025 0.000 0.980 21 Q CA 2.056 57.845 55.803 -0.023 0.000 0.840 21 Q CB -0.037 28.690 28.738 -0.018 0.000 0.898 21 Q HN 0.296 nan 8.270 nan 0.000 0.424 22 V N 1.239 121.144 119.914 -0.014 0.000 2.261 22 V HA -0.250 3.872 4.120 0.003 0.000 0.246 22 V C 2.395 178.500 176.094 0.018 0.000 1.047 22 V CA 1.572 63.874 62.300 0.003 0.000 1.015 22 V CB -0.668 31.156 31.823 0.002 0.000 0.642 22 V HN 0.452 nan 8.190 nan 0.000 0.446 23 L N 0.453 121.674 121.223 -0.003 0.000 2.261 23 L HA -0.188 4.154 4.340 0.003 0.000 0.216 23 L C 1.985 178.826 176.870 -0.048 0.000 1.114 23 L CA 2.092 56.946 54.840 0.023 0.000 0.777 23 L CB -0.902 41.166 42.059 0.014 0.000 0.910 23 L HN 0.382 nan 8.230 nan 0.000 0.440 24 D N -0.554 119.782 120.400 -0.107 0.000 2.120 24 D HA -0.199 4.442 4.640 0.003 0.000 0.202 24 D C 2.307 178.421 176.300 -0.310 0.000 0.972 24 D CA 1.039 54.907 54.000 -0.220 0.000 0.837 24 D CB 0.093 40.827 40.800 -0.110 0.000 0.989 24 D HN 0.361 nan 8.370 nan 0.000 0.469 25 R N -1.025 119.381 120.500 -0.157 0.000 2.240 25 R HA -0.109 4.233 4.340 0.003 0.000 0.203 25 R C 2.056 178.301 176.300 -0.092 0.000 1.011 25 R CA 0.212 56.236 56.100 -0.127 0.000 1.007 25 R CB -0.374 29.890 30.300 -0.060 0.000 0.911 25 R HN 0.171 nan 8.270 nan 0.000 0.468 26 Y N 1.693 121.894 120.300 -0.165 0.000 2.365 26 Y HA -0.241 4.311 4.550 0.003 0.000 0.287 26 Y C -0.007 175.908 175.900 0.024 0.000 1.162 26 Y CA 1.510 59.584 58.100 -0.044 0.000 1.260 26 Y CB 0.021 38.500 38.460 0.031 0.000 0.976 26 Y HN 0.197 nan 8.280 nan 0.000 0.548 27 H N -1.945 117.081 119.070 -0.074 0.000 3.018 27 H HA 0.508 5.066 4.556 0.003 0.000 0.334 27 H C -0.210 175.046 175.328 -0.120 0.000 0.983 27 H CA -0.898 55.063 56.048 -0.145 0.000 1.363 27 H CB 1.081 30.794 29.762 -0.081 0.000 1.668 27 H HN 0.248 nan 8.280 nan 0.000 0.513 28 R N 1.551 121.987 120.500 -0.107 0.000 2.492 28 R HA 0.227 4.568 4.340 0.003 0.000 0.219 28 R C -0.859 175.133 176.300 -0.513 0.000 0.886 28 R CA 0.186 56.103 56.100 -0.305 0.000 1.003 28 R CB 1.182 31.300 30.300 -0.304 0.000 1.345 28 R HN 0.236 nan 8.270 nan 0.000 0.631 29 F N 0.400 120.353 119.950 0.005 0.000 2.670 29 F HA 0.290 4.819 4.527 0.003 0.000 0.332 29 F C 0.552 176.340 175.800 -0.020 0.000 1.179 29 F CA -1.433 56.566 58.000 -0.002 0.000 1.076 29 F CB 1.613 40.608 39.000 -0.009 0.000 1.322 29 F HN -0.340 nan 8.300 nan 0.000 0.515 30 K N 1.420 121.931 120.400 0.185 0.000 2.097 30 K HA -0.155 4.167 4.320 0.003 0.000 0.206 30 K C 1.842 178.468 176.600 0.044 0.000 1.049 30 K CA 1.729 58.055 56.287 0.066 0.000 0.933 30 K CB 0.106 32.631 32.500 0.042 0.000 0.717 30 K HN 0.692 nan 8.250 nan 0.000 0.442 31 E N 1.940 122.170 120.200 0.050 0.000 2.118 31 E HA -0.219 4.133 4.350 0.003 0.000 0.195 31 E C 1.953 178.563 176.600 0.017 0.000 0.992 31 E CA 1.260 57.668 56.400 0.013 0.000 0.804 31 E CB -0.635 29.051 29.700 -0.024 0.000 0.741 31 E HN 0.352 nan 8.360 nan 0.000 0.458 32 L N 0.763 122.014 121.223 0.048 0.000 2.141 32 L HA -0.074 4.268 4.340 0.003 0.000 0.209 32 L C 2.843 179.718 176.870 0.009 0.000 1.094 32 L CA 1.132 55.993 54.840 0.036 0.000 0.763 32 L CB -0.438 41.666 42.059 0.075 0.000 0.908 32 L HN 0.136 nan 8.230 nan 0.000 0.437 33 S N -0.779 114.917 115.700 -0.006 0.000 2.368 33 S HA -0.155 4.317 4.470 0.003 0.000 0.224 33 S C 2.014 176.604 174.600 -0.018 0.000 1.029 33 S CA 1.749 59.923 58.200 -0.044 0.000 0.988 33 S CB -0.087 63.044 63.200 -0.114 0.000 0.838 33 S HN 0.408 nan 8.310 nan 0.000 0.462 34 T N 2.884 117.435 114.554 -0.006 0.000 2.708 34 T HA -0.016 4.336 4.350 0.003 0.000 0.266 34 T C 1.732 176.437 174.700 0.008 0.000 1.037 34 T CA 1.216 63.319 62.100 0.006 0.000 1.146 34 T CB -0.438 68.434 68.868 0.006 0.000 0.865 34 T HN 0.283 nan 8.240 nan 0.000 0.435 35 L N 0.357 121.582 121.223 0.002 0.000 2.043 35 L HA -0.175 4.167 4.340 0.003 0.000 0.212 35 L C 2.967 179.836 176.870 -0.001 0.000 1.075 35 L CA 1.533 56.372 54.840 -0.002 0.000 0.752 35 L CB -0.501 41.553 42.059 -0.009 0.000 0.891 35 L HN 0.224 nan 8.230 nan 0.000 0.432 36 R N 0.106 120.606 120.500 0.000 0.000 2.082 36 R HA -0.186 4.156 4.340 0.003 0.000 0.234 36 R C 2.403 178.716 176.300 0.021 0.000 1.136 36 R CA 1.973 58.075 56.100 0.003 0.000 0.935 36 R CB -0.356 29.945 30.300 0.003 0.000 0.842 36 R HN 0.483 nan 8.270 nan 0.000 0.430 37 R N 0.647 121.169 120.500 0.036 0.000 2.189 37 R HA -0.090 4.252 4.340 0.003 0.000 0.218 37 R C 1.999 178.343 176.300 0.073 0.000 1.074 37 R CA 1.226 57.365 56.100 0.065 0.000 0.991 37 R CB -0.362 29.982 30.300 0.072 0.000 0.883 37 R HN 0.304 nan 8.270 nan 0.000 0.457 38 Q N 1.776 121.606 119.800 0.051 0.000 2.124 38 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 38 Q C 2.083 178.113 176.000 0.050 0.000 0.977 38 Q CA 1.774 57.609 55.803 0.052 0.000 0.850 38 Q CB 0.051 28.807 28.738 0.030 0.000 0.901 38 Q HN 0.420 nan 8.270 nan 0.000 0.429 39 K N 0.074 120.487 120.400 0.022 0.000 2.097 39 K HA -0.138 4.184 4.320 0.003 0.000 0.205 39 K C 1.995 178.599 176.600 0.007 0.000 1.050 39 K CA 1.003 57.286 56.287 -0.007 0.000 0.938 39 K CB -0.034 32.438 32.500 -0.046 0.000 0.718 39 K HN 0.258 nan 8.250 nan 0.000 0.442 40 L N 0.735 121.981 121.223 0.038 0.000 2.072 40 L HA -0.123 4.219 4.340 0.003 0.000 0.205 40 L C 2.280 179.238 176.870 0.146 0.000 1.079 40 L CA 1.263 56.136 54.840 0.055 0.000 0.752 40 L CB -0.274 41.875 42.059 0.150 0.000 0.906 40 L HN 0.238 nan 8.230 nan 0.000 0.436 41 E N -0.005 120.315 120.200 0.200 0.000 2.047 41 E HA -0.219 4.133 4.350 0.003 0.000 0.191 41 E C 1.718 178.475 176.600 0.262 0.000 0.987 41 E CA 1.224 57.784 56.400 0.266 0.000 0.799 41 E CB -0.071 29.745 29.700 0.195 0.000 0.752 41 E HN 0.408 nan 8.360 nan 0.000 0.449 42 D N 0.303 120.826 120.400 0.205 0.000 2.149 42 D HA -0.115 4.527 4.640 0.003 0.000 0.198 42 D C 2.037 178.576 176.300 0.399 0.000 0.990 42 D CA 0.915 55.068 54.000 0.255 0.000 0.839 42 D CB -0.194 40.642 40.800 0.060 0.000 0.948 42 D HN -0.036 nan 8.370 nan 0.000 0.460 43 S N -0.421 115.438 115.700 0.266 0.000 2.355 43 S HA -0.139 4.333 4.470 0.003 0.000 0.222 43 S C 1.809 176.486 174.600 0.128 0.000 1.031 43 S CA 0.719 59.043 58.200 0.207 0.000 0.993 43 S CB -0.247 62.850 63.200 -0.171 0.000 0.859 43 S HN 0.316 nan 8.310 nan 0.000 0.453 44 Y N 1.500 121.929 120.300 0.214 0.000 2.337 44 Y HA 0.120 4.672 4.550 0.004 0.000 0.293 44 Y C 2.449 178.464 175.900 0.192 0.000 1.123 44 Y CA 0.398 58.554 58.100 0.093 0.000 1.201 44 Y CB -0.354 38.170 38.460 0.106 0.000 1.011 44 Y HN 0.086 nan 8.280 nan 0.000 0.545 45 R N -0.994 119.779 120.500 0.455 0.000 2.081 45 R HA -0.193 4.149 4.340 0.003 0.000 0.235 45 R C 2.074 178.590 176.300 0.361 0.000 1.131 45 R CA 1.755 58.110 56.100 0.425 0.000 0.960 45 R CB -0.667 29.821 30.300 0.313 0.000 0.856 45 R HN 0.282 nan 8.270 nan 0.000 0.436 46 F N 1.895 121.935 119.950 0.151 0.000 2.134 46 F HA -0.202 4.327 4.527 0.003 0.000 0.299 46 F C 2.480 178.361 175.800 0.135 0.000 1.097 46 F CA 1.622 59.651 58.000 0.049 0.000 1.264 46 F CB -0.480 38.540 39.000 0.034 0.000 1.001 46 F HN -0.013 nan 8.300 nan 0.000 0.479 47 Q N -0.731 119.061 119.800 -0.013 0.000 2.096 47 Q HA -0.230 4.112 4.340 0.003 0.000 0.204 47 Q C 2.276 178.168 176.000 -0.180 0.000 0.982 47 Q CA 2.166 57.846 55.803 -0.204 0.000 0.850 47 Q CB -0.385 28.238 28.738 -0.190 0.000 0.901 47 Q HN 0.410 nan 8.270 nan 0.000 0.422 48 F N -0.363 119.619 119.950 0.053 0.000 2.102 48 F HA -0.155 4.374 4.527 0.004 0.000 0.298 48 F C 2.024 177.823 175.800 -0.003 0.000 1.105 48 F CA 1.149 59.168 58.000 0.031 0.000 1.239 48 F CB -0.878 38.162 39.000 0.066 0.000 0.991 48 F HN 0.168 nan 8.300 nan 0.000 0.474 49 F N 1.078 121.075 119.950 0.078 0.000 2.091 49 F HA -0.277 4.251 4.527 0.003 0.000 0.299 49 F C 2.507 178.238 175.800 -0.114 0.000 1.103 49 F CA 1.767 59.751 58.000 -0.026 0.000 1.228 49 F CB -0.510 38.470 39.000 -0.034 0.000 0.984 49 F HN -0.091 nan 8.300 nan 0.000 0.477 50 Q N 0.480 120.182 119.800 -0.164 0.000 2.096 50 Q HA -0.201 4.140 4.340 0.003 0.000 0.204 50 Q C 2.399 178.248 176.000 -0.251 0.000 0.982 50 Q CA 1.902 57.531 55.803 -0.291 0.000 0.850 50 Q CB -0.555 27.938 28.738 -0.407 0.000 0.901 50 Q HN 0.513 nan 8.270 nan 0.000 0.422 51 R N 0.407 120.804 120.500 -0.172 0.000 2.092 51 R HA -0.114 4.227 4.340 0.003 0.000 0.231 51 R C 1.741 177.968 176.300 -0.121 0.000 1.119 51 R CA 1.228 57.261 56.100 -0.110 0.000 0.970 51 R CB -0.016 30.255 30.300 -0.049 0.000 0.864 51 R HN 0.222 nan 8.270 nan 0.000 0.440 52 D N 0.344 120.648 120.400 -0.160 0.000 2.149 52 D HA -0.050 4.592 4.640 0.003 0.000 0.201 52 D C 1.770 177.903 176.300 -0.278 0.000 0.972 52 D CA 1.314 55.198 54.000 -0.194 0.000 0.835 52 D CB -0.158 40.532 40.800 -0.183 0.000 0.966 52 D HN 0.207 nan 8.370 nan 0.000 0.476 53 A N 0.723 123.278 122.820 -0.442 0.000 1.902 53 A HA -0.200 4.122 4.320 0.003 0.000 0.217 53 A C 2.093 179.554 177.584 -0.205 0.000 1.181 53 A CA 1.638 53.426 52.037 -0.415 0.000 0.623 53 A CB -0.560 18.073 19.000 -0.612 0.000 0.818 53 A HN 0.247 nan 8.150 nan 0.000 0.443 54 E N -0.371 119.731 120.200 -0.163 0.000 2.150 54 E HA -0.228 4.123 4.350 0.003 0.000 0.193 54 E C 1.997 178.573 176.600 -0.041 0.000 0.985 54 E CA 1.190 57.543 56.400 -0.079 0.000 0.814 54 E CB -0.113 29.548 29.700 -0.066 0.000 0.752 54 E HN 0.776 nan 8.360 nan 0.000 0.466 55 E N 0.193 120.358 120.200 -0.059 0.000 2.051 55 E HA -0.212 4.140 4.350 0.003 0.000 0.192 55 E C 2.209 178.819 176.600 0.018 0.000 0.991 55 E CA 0.990 57.377 56.400 -0.022 0.000 0.799 55 E CB -0.071 29.596 29.700 -0.054 0.000 0.748 55 E HN 0.254 nan 8.360 nan 0.000 0.449 56 L N 1.519 122.720 121.223 -0.037 0.000 2.093 56 L HA -0.112 4.229 4.340 0.003 0.000 0.208 56 L C 2.166 179.113 176.870 0.129 0.000 1.085 56 L CA 1.924 56.774 54.840 0.016 0.000 0.755 56 L CB -0.431 41.568 42.059 -0.099 0.000 0.904 56 L HN 0.186 nan 8.230 nan 0.000 0.435 57 E N -0.423 119.809 120.200 0.054 0.000 2.058 57 E HA -0.308 4.044 4.350 0.003 0.000 0.194 57 E C 2.240 178.899 176.600 0.098 0.000 0.997 57 E CA 1.554 57.996 56.400 0.070 0.000 0.801 57 E CB -0.110 29.603 29.700 0.021 0.000 0.746 57 E HN 0.496 nan 8.360 nan 0.000 0.450 58 K N -0.406 120.049 120.400 0.093 0.000 2.057 58 K HA -0.195 4.127 4.320 0.003 0.000 0.206 58 K C 1.952 178.633 176.600 0.136 0.000 1.050 58 K CA 1.472 57.814 56.287 0.091 0.000 0.935 58 K CB -0.328 32.216 32.500 0.074 0.000 0.715 58 K HN 0.253 nan 8.250 nan 0.000 0.439 59 W N 1.405 122.707 121.300 0.003 0.000 2.381 59 W HA -0.082 4.579 4.660 0.003 0.000 0.301 59 W C 1.486 178.025 176.519 0.033 0.000 1.205 59 W CA 1.235 58.587 57.345 0.012 0.000 1.285 59 W CB -0.035 29.428 29.460 0.005 0.000 1.133 59 W HN -0.019 nan 8.180 nan 0.000 0.521 60 I N 0.532 121.266 120.570 0.273 0.000 2.252 60 I HA -0.326 3.846 4.170 0.003 0.000 0.245 60 I C 2.515 178.601 176.117 -0.053 0.000 1.102 60 I CA 1.115 62.483 61.300 0.114 0.000 1.385 60 I CB -0.644 37.525 38.000 0.281 0.000 1.064 60 I HN 0.045 nan 8.210 nan 0.000 0.414 61 Q N 0.717 120.513 119.800 -0.006 0.000 2.119 61 Q HA -0.193 4.149 4.340 0.003 0.000 0.201 61 Q C 1.982 177.939 176.000 -0.071 0.000 0.972 61 Q CA 1.366 57.155 55.803 -0.023 0.000 0.847 61 Q CB -0.270 28.471 28.738 0.006 0.000 0.903 61 Q HN 0.586 nan 8.270 nan 0.000 0.433 62 E N 0.242 120.373 120.200 -0.114 0.000 2.204 62 E HA -0.155 4.197 4.350 0.003 0.000 0.195 62 E C 1.859 178.347 176.600 -0.187 0.000 0.990 62 E CA 0.646 56.960 56.400 -0.143 0.000 0.821 62 E CB 0.186 29.784 29.700 -0.169 0.000 0.750 62 E HN 0.092 nan 8.360 nan 0.000 0.477 63 K N 0.543 120.765 120.400 -0.296 0.000 2.076 63 K HA -0.011 4.311 4.320 0.003 0.000 0.204 63 K C 2.191 178.777 176.600 -0.024 0.000 1.051 63 K CA 0.567 56.708 56.287 -0.243 0.000 0.949 63 K CB -0.345 31.817 32.500 -0.563 0.000 0.726 63 K HN 0.172 nan 8.250 nan 0.000 0.443 64 L N 1.011 122.201 121.223 -0.055 0.000 2.079 64 L HA -0.231 4.111 4.340 0.003 0.000 0.210 64 L C 2.661 179.513 176.870 -0.029 0.000 1.081 64 L CA 1.182 56.010 54.840 -0.020 0.000 0.752 64 L CB -0.320 41.726 42.059 -0.021 0.000 0.896 64 L HN 0.165 nan 8.230 nan 0.000 0.433 65 Q N 0.500 120.278 119.800 -0.038 0.000 2.016 65 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 65 Q C 2.144 178.116 176.000 -0.047 0.000 0.978 65 Q CA 1.645 57.424 55.803 -0.039 0.000 0.833 65 Q CB -0.153 28.563 28.738 -0.036 0.000 0.895 65 Q HN 0.431 nan 8.270 nan 0.000 0.427 66 I N 0.331 120.878 120.570 -0.039 0.000 2.264 66 I HA -0.261 3.911 4.170 0.003 0.000 0.248 66 I C 1.690 177.726 176.117 -0.134 0.000 1.111 66 I CA 0.974 62.246 61.300 -0.047 0.000 1.382 66 I CB -0.492 37.522 38.000 0.023 0.000 1.060 66 I HN 0.214 nan 8.210 nan 0.000 0.418 67 A N -0.434 122.290 122.820 -0.160 0.000 2.276 67 A HA -0.029 4.293 4.320 0.003 0.000 0.205 67 A C 1.089 178.570 177.584 -0.171 0.000 1.234 67 A CA 1.037 52.901 52.037 -0.287 0.000 0.797 67 A CB -0.341 18.543 19.000 -0.193 0.000 0.769 67 A HN 0.321 nan 8.150 nan 0.000 0.491 68 S N -2.498 113.130 115.700 -0.121 0.000 2.769 68 S HA 0.459 4.931 4.470 0.003 0.000 0.150 68 S C 0.066 174.625 174.600 -0.067 0.000 1.034 68 S CA 0.582 58.730 58.200 -0.087 0.000 1.096 68 S CB -0.308 62.852 63.200 -0.066 0.000 1.567 68 S HN 0.659 nan 8.310 nan 0.000 0.435 69 D N 1.974 122.332 120.400 -0.069 0.000 2.928 69 D HA 0.421 5.063 4.640 0.003 0.000 0.265 69 D C 0.320 176.593 176.300 -0.044 0.000 1.542 69 D CA 0.114 54.084 54.000 -0.050 0.000 1.133 69 D CB -0.032 40.740 40.800 -0.046 0.000 1.057 69 D HN 0.570 nan 8.370 nan 0.000 0.331 70 E N -0.058 120.114 120.200 -0.045 0.000 2.134 70 E HA 0.494 4.846 4.350 0.003 0.000 0.278 70 E C 0.879 177.449 176.600 -0.050 0.000 0.959 70 E CA 0.184 56.560 56.400 -0.041 0.000 0.783 70 E CB 1.603 31.284 29.700 -0.033 0.000 1.095 70 E HN 0.472 nan 8.360 nan 0.000 0.399 71 N N 1.569 120.240 118.700 -0.048 0.000 2.272 71 N HA -0.036 4.706 4.740 0.003 0.000 0.195 71 N C 0.562 176.042 175.510 -0.050 0.000 1.048 71 N CA 1.081 54.098 53.050 -0.056 0.000 0.912 71 N CB -0.369 38.087 38.487 -0.053 0.000 1.096 71 N HN 0.458 nan 8.380 nan 0.000 0.471 72 Y N 0.735 121.010 120.300 -0.041 0.000 2.841 72 Y HA 0.706 5.258 4.550 0.003 0.000 0.329 72 Y C 0.558 176.440 175.900 -0.030 0.000 1.062 72 Y CA -0.394 57.684 58.100 -0.036 0.000 1.281 72 Y CB -0.929 37.510 38.460 -0.034 0.000 1.147 72 Y HN 0.939 nan 8.280 nan 0.000 0.521 73 K N -0.385 119.998 120.400 -0.029 0.000 2.354 73 K HA 0.776 5.098 4.320 0.003 0.000 0.238 73 K C 0.571 177.159 176.600 -0.020 0.000 1.068 73 K CA 0.332 56.605 56.287 -0.023 0.000 0.925 73 K CB 0.099 32.586 32.500 -0.023 0.000 1.286 73 K HN 1.016 nan 8.250 nan 0.000 0.500 74 D N -0.437 119.953 120.400 -0.016 0.000 2.394 74 D HA 0.154 4.796 4.640 0.003 0.000 0.226 74 D C -0.050 176.243 176.300 -0.012 0.000 0.990 74 D CA 1.036 55.027 54.000 -0.014 0.000 0.902 74 D CB -1.213 39.579 40.800 -0.012 0.000 1.038 74 D HN 0.565 nan 8.370 nan 0.000 0.499 75 P HA -0.070 nan 4.420 nan 0.000 0.210 75 P C 0.678 177.973 177.300 -0.008 0.000 1.151 75 P CA 1.417 64.512 63.100 -0.009 0.000 0.949 75 P CB -0.625 31.069 31.700 -0.010 0.000 0.786 76 T N 1.083 115.631 114.554 -0.009 0.000 2.910 76 T HA 0.251 4.603 4.350 0.003 0.000 0.293 76 T C 0.368 175.063 174.700 -0.009 0.000 1.015 76 T CA -0.670 61.426 62.100 -0.007 0.000 1.094 76 T CB 0.285 69.149 68.868 -0.006 0.000 0.968 76 T HN 0.203 nan 8.240 nan 0.000 0.521 77 N N 1.835 120.531 118.700 -0.006 0.000 2.364 77 N HA 0.111 4.853 4.740 0.003 0.000 0.264 77 N C 0.975 176.480 175.510 -0.008 0.000 1.263 77 N CA -0.929 52.117 53.050 -0.007 0.000 0.959 77 N CB 0.093 38.578 38.487 -0.004 0.000 1.204 77 N HN 0.409 nan 8.380 nan 0.000 0.550 78 L N -0.590 120.627 121.223 -0.009 0.000 2.046 78 L HA -0.144 4.198 4.340 0.003 0.000 0.208 78 L C 2.497 179.364 176.870 -0.005 0.000 1.077 78 L CA 1.840 56.673 54.840 -0.012 0.000 0.747 78 L CB -0.934 41.117 42.059 -0.013 0.000 0.896 78 L HN 0.825 nan 8.230 nan 0.000 0.432 79 Q N -0.941 118.858 119.800 -0.000 0.000 2.084 79 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 79 Q C 2.029 178.036 176.000 0.012 0.000 0.978 79 Q CA 1.802 57.608 55.803 0.006 0.000 0.844 79 Q CB -0.470 28.272 28.738 0.006 0.000 0.898 79 Q HN 0.624 nan 8.270 nan 0.000 0.426 80 G N 0.576 109.381 108.800 0.009 0.000 2.402 80 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 80 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 80 G C 1.274 176.185 174.900 0.018 0.000 1.162 80 G CA 0.647 45.755 45.100 0.013 0.000 0.777 80 G HN 0.272 nan 8.290 nan 0.000 0.539 81 K N -0.106 120.299 120.400 0.010 0.000 2.097 81 K HA 0.116 4.438 4.320 0.003 0.000 0.205 81 K C 2.458 179.078 176.600 0.034 0.000 1.050 81 K CA 0.563 56.856 56.287 0.010 0.000 0.938 81 K CB -0.245 32.247 32.500 -0.013 0.000 0.718 81 K HN 0.248 nan 8.250 nan 0.000 0.442 82 L N 0.815 122.055 121.223 0.028 0.000 2.093 82 L HA -0.209 4.133 4.340 0.003 0.000 0.208 82 L C 2.727 179.646 176.870 0.082 0.000 1.085 82 L CA 1.009 55.879 54.840 0.050 0.000 0.755 82 L CB -0.300 41.774 42.059 0.026 0.000 0.904 82 L HN 0.188 nan 8.230 nan 0.000 0.435 83 Q N 0.821 120.655 119.800 0.058 0.000 2.050 83 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 83 Q C 2.086 178.129 176.000 0.070 0.000 0.980 83 Q CA 1.781 57.618 55.803 0.057 0.000 0.840 83 Q CB -0.033 28.728 28.738 0.039 0.000 0.898 83 Q HN 0.276 nan 8.270 nan 0.000 0.424 84 K N -1.163 119.279 120.400 0.069 0.000 2.097 84 K HA -0.213 4.109 4.320 0.003 0.000 0.206 84 K C 2.148 178.813 176.600 0.108 0.000 1.049 84 K CA 1.477 57.809 56.287 0.074 0.000 0.933 84 K CB -0.308 32.223 32.500 0.051 0.000 0.717 84 K HN 0.420 nan 8.250 nan 0.000 0.442 85 H N 1.085 120.173 119.070 0.031 0.000 2.428 85 H HA 0.006 4.564 4.556 0.003 0.000 0.296 85 H C 1.897 177.297 175.328 0.120 0.000 1.062 85 H CA 1.384 57.457 56.048 0.043 0.000 1.350 85 H CB 0.311 30.063 29.762 -0.018 0.000 1.403 85 H HN 0.172 nan 8.280 nan 0.000 0.533 86 Q N -0.479 119.394 119.800 0.122 0.000 2.167 86 Q HA -0.049 4.292 4.340 0.003 0.000 0.202 86 Q C 2.433 178.457 176.000 0.040 0.000 0.970 86 Q CA 0.893 56.740 55.803 0.075 0.000 0.855 86 Q CB 0.035 28.824 28.738 0.085 0.000 0.911 86 Q HN 0.586 nan 8.270 nan 0.000 0.438 87 A N 0.592 123.445 122.820 0.055 0.000 1.930 87 A HA -0.175 4.147 4.320 0.003 0.000 0.217 87 A C 1.824 179.433 177.584 0.042 0.000 1.175 87 A CA 0.886 52.952 52.037 0.047 0.000 0.627 87 A CB -0.689 18.345 19.000 0.057 0.000 0.815 87 A HN 0.433 nan 8.150 nan 0.000 0.443 88 F N 1.013 120.893 119.950 -0.116 0.000 2.051 88 F HA -0.181 4.348 4.527 0.003 0.000 0.296 88 F C 2.267 177.969 175.800 -0.164 0.000 1.122 88 F CA 2.305 60.209 58.000 -0.159 0.000 1.201 88 F CB -0.288 38.561 39.000 -0.252 0.000 0.978 88 F HN 0.332 nan 8.300 nan 0.000 0.472 89 E N 0.333 120.499 120.200 -0.057 0.000 2.118 89 E HA -0.254 4.098 4.350 0.003 0.000 0.195 89 E C 2.336 178.886 176.600 -0.084 0.000 0.992 89 E CA 1.013 57.354 56.400 -0.098 0.000 0.804 89 E CB -0.466 29.212 29.700 -0.037 0.000 0.741 89 E HN 0.555 nan 8.360 nan 0.000 0.458 90 A N 1.525 124.318 122.820 -0.045 0.000 1.877 90 A HA -0.263 4.059 4.320 0.003 0.000 0.216 90 A C 2.087 179.664 177.584 -0.012 0.000 1.186 90 A CA 1.721 53.751 52.037 -0.013 0.000 0.620 90 A CB -0.490 18.513 19.000 0.006 0.000 0.822 90 A HN 0.282 nan 8.150 nan 0.000 0.443 91 E N -0.277 119.903 120.200 -0.033 0.000 2.077 91 E HA -0.135 4.217 4.350 0.003 0.000 0.193 91 E C 1.900 178.560 176.600 0.100 0.000 0.989 91 E CA 1.429 57.845 56.400 0.026 0.000 0.800 91 E CB -0.149 29.569 29.700 0.029 0.000 0.746 91 E HN 0.287 nan 8.360 nan 0.000 0.452 92 V N 1.481 121.390 119.914 -0.008 0.000 2.287 92 V HA -0.281 3.841 4.120 0.003 0.000 0.248 92 V C 2.515 178.730 176.094 0.201 0.000 1.053 92 V CA 1.921 64.295 62.300 0.122 0.000 1.027 92 V CB -0.509 31.168 31.823 -0.243 0.000 0.646 92 V HN 0.365 nan 8.190 nan 0.000 0.447 93 Q N -0.232 119.621 119.800 0.089 0.000 2.170 93 Q HA -0.108 4.234 4.340 0.003 0.000 0.203 93 Q C 2.351 178.411 176.000 0.100 0.000 0.976 93 Q CA 1.732 57.608 55.803 0.121 0.000 0.858 93 Q CB -0.666 28.110 28.738 0.064 0.000 0.907 93 Q HN 0.665 nan 8.270 nan 0.000 0.433 94 A N 1.006 123.861 122.820 0.058 0.000 2.121 94 A HA -0.135 4.187 4.320 0.003 0.000 0.218 94 A C 1.691 179.254 177.584 -0.036 0.000 1.154 94 A CA 1.416 53.459 52.037 0.011 0.000 0.679 94 A CB -0.238 18.763 19.000 0.002 0.000 0.795 94 A HN 0.259 nan 8.150 nan 0.000 0.458 95 N N -0.618 118.069 118.700 -0.022 0.000 2.204 95 N HA -0.008 4.734 4.740 0.003 0.000 0.219 95 N C 1.289 176.696 175.510 -0.172 0.000 1.151 95 N CA 0.804 53.736 53.050 -0.195 0.000 0.867 95 N CB 0.018 38.200 38.487 -0.509 0.000 1.043 95 N HN 0.361 nan 8.380 nan 0.000 0.516 96 S N -2.282 113.416 115.700 -0.004 0.000 2.515 96 S HA 0.025 4.497 4.470 0.003 0.000 0.231 96 S C 1.889 176.316 174.600 -0.289 0.000 0.987 96 S CA 0.738 58.874 58.200 -0.107 0.000 0.936 96 S CB -0.391 62.939 63.200 0.216 0.000 0.766 96 S HN 0.258 nan 8.310 nan 0.000 0.528 97 G N 0.951 109.621 108.800 -0.217 0.000 2.572 97 G HA2 0.278 4.240 3.960 0.003 0.000 0.216 97 G HA3 0.278 4.240 3.960 0.003 0.000 0.216 97 G C 1.493 176.232 174.900 -0.268 0.000 1.133 97 G CA 0.374 45.351 45.100 -0.205 0.000 0.791 97 G HN 0.674 nan 8.290 nan 0.000 0.538 98 A N 0.966 123.574 122.820 -0.353 0.000 1.883 98 A HA -0.030 4.292 4.320 0.003 0.000 0.217 98 A C 2.279 179.643 177.584 -0.366 0.000 1.186 98 A CA 1.422 53.242 52.037 -0.362 0.000 0.624 98 A CB -0.365 18.373 19.000 -0.437 0.000 0.822 98 A HN 0.411 nan 8.150 nan 0.000 0.444 99 I N -0.579 119.685 120.570 -0.509 0.000 2.761 99 I HA -0.106 4.066 4.170 0.003 0.000 0.261 99 I C 1.935 177.856 176.117 -0.326 0.000 1.198 99 I CA 0.588 61.592 61.300 -0.494 0.000 1.482 99 I CB 0.144 37.673 38.000 -0.785 0.000 1.100 99 I HN 0.143 nan 8.210 nan 0.000 0.445 100 V N 1.192 120.941 119.914 -0.275 0.000 2.343 100 V HA -0.279 3.843 4.120 0.003 0.000 0.247 100 V C 2.344 178.381 176.094 -0.094 0.000 1.051 100 V CA 1.892 64.108 62.300 -0.141 0.000 1.036 100 V CB -0.735 31.015 31.823 -0.121 0.000 0.654 100 V HN 0.390 nan 8.190 nan 0.000 0.451 101 K N -0.287 120.042 120.400 -0.118 0.000 2.155 101 K HA -0.030 4.292 4.320 0.003 0.000 0.203 101 K C 2.100 178.679 176.600 -0.035 0.000 1.052 101 K CA 1.064 57.305 56.287 -0.078 0.000 0.948 101 K CB -0.217 32.222 32.500 -0.100 0.000 0.728 101 K HN 0.333 nan 8.250 nan 0.000 0.448 102 L N 1.077 122.266 121.223 -0.056 0.000 2.093 102 L HA -0.190 4.152 4.340 0.003 0.000 0.208 102 L C 1.935 178.895 176.870 0.150 0.000 1.085 102 L CA 1.068 55.931 54.840 0.039 0.000 0.755 102 L CB -0.284 41.721 42.059 -0.090 0.000 0.904 102 L HN 0.187 nan 8.230 nan 0.000 0.435 103 D N -0.235 120.207 120.400 0.070 0.000 2.123 103 D HA -0.252 4.390 4.640 0.003 0.000 0.196 103 D C 1.986 178.324 176.300 0.063 0.000 0.992 103 D CA 1.342 55.404 54.000 0.103 0.000 0.833 103 D CB 0.051 40.918 40.800 0.113 0.000 0.954 103 D HN 0.401 nan 8.370 nan 0.000 0.455 104 E N 0.042 120.263 120.200 0.034 0.000 2.051 104 E HA -0.133 4.219 4.350 0.003 0.000 0.192 104 E C 1.765 178.376 176.600 0.018 0.000 0.991 104 E CA 1.204 57.614 56.400 0.015 0.000 0.799 104 E CB 0.179 29.878 29.700 -0.001 0.000 0.748 104 E HN 0.121 nan 8.360 nan 0.000 0.449 105 T N -0.372 114.211 114.554 0.048 0.000 2.777 105 T HA -0.062 4.289 4.350 0.003 0.000 0.266 105 T C 1.676 176.369 174.700 -0.012 0.000 1.040 105 T CA 1.131 63.265 62.100 0.057 0.000 1.141 105 T CB -0.425 68.528 68.868 0.141 0.000 0.868 105 T HN 0.366 nan 8.240 nan 0.000 0.444 106 G N 1.773 110.568 108.800 -0.009 0.000 2.394 106 G HA2 -0.189 3.773 3.960 0.003 0.000 0.215 106 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 106 G C 1.650 176.430 174.900 -0.200 0.000 1.165 106 G CA 0.371 45.293 45.100 -0.296 0.000 0.784 106 G HN 0.365 nan 8.290 nan 0.000 0.535 107 N N 0.136 118.791 118.700 -0.075 0.000 2.309 107 N HA -0.040 4.702 4.740 0.003 0.000 0.182 107 N C 1.997 177.472 175.510 -0.059 0.000 1.018 107 N CA 0.496 53.512 53.050 -0.057 0.000 0.876 107 N CB -0.124 38.353 38.487 -0.017 0.000 0.972 107 N HN 0.284 nan 8.380 nan 0.000 0.434 108 L N 0.682 121.872 121.223 -0.054 0.000 2.072 108 L HA 0.068 4.410 4.340 0.003 0.000 0.205 108 L C 2.107 178.946 176.870 -0.051 0.000 1.079 108 L CA 1.271 56.087 54.840 -0.038 0.000 0.752 108 L CB -0.363 41.684 42.059 -0.020 0.000 0.906 108 L HN 0.062 nan 8.230 nan 0.000 0.436 109 M N -1.077 118.461 119.600 -0.104 0.000 2.117 109 M HA -0.236 4.246 4.480 0.003 0.000 0.262 109 M C 2.236 178.482 176.300 -0.090 0.000 1.065 109 M CA 1.906 57.132 55.300 -0.124 0.000 1.114 109 M CB -0.394 31.986 32.600 -0.367 0.000 1.361 109 M HN 0.275 nan 8.290 nan 0.000 0.408 110 I N -0.066 120.428 120.570 -0.127 0.000 2.226 110 I HA -0.285 3.887 4.170 0.003 0.000 0.245 110 I C 2.607 178.698 176.117 -0.043 0.000 1.100 110 I CA 1.647 62.895 61.300 -0.087 0.000 1.374 110 I CB -0.470 37.475 38.000 -0.091 0.000 1.057 110 I HN 0.372 nan 8.210 nan 0.000 0.413 111 S N 0.040 115.718 115.700 -0.037 0.000 2.474 111 S HA -0.151 4.321 4.470 0.003 0.000 0.235 111 S C 1.612 176.206 174.600 -0.010 0.000 0.997 111 S CA 0.987 59.174 58.200 -0.021 0.000 0.949 111 S CB -0.379 62.810 63.200 -0.018 0.000 0.766 111 S HN 0.521 nan 8.310 nan 0.000 0.517 112 E N 0.604 120.802 120.200 -0.003 0.000 2.447 112 E HA 0.277 4.629 4.350 0.003 0.000 0.195 112 E C 1.116 177.722 176.600 0.010 0.000 1.028 112 E CA 0.211 56.617 56.400 0.010 0.000 0.876 112 E CB -0.003 29.713 29.700 0.027 0.000 0.885 112 E HN 0.699 nan 8.360 nan 0.000 0.500 113 G N 2.101 110.906 108.800 0.008 0.000 2.142 113 G HA2 -0.268 3.694 3.960 0.003 0.000 0.225 113 G HA3 -0.268 3.694 3.960 0.003 0.000 0.225 113 G C 0.013 174.921 174.900 0.013 0.000 1.015 113 G CA 0.052 45.155 45.100 0.004 0.000 0.716 113 G HN 0.426 nan 8.290 nan 0.000 0.508 114 H N 0.199 119.208 119.070 -0.101 0.000 3.016 114 H HA 0.121 4.678 4.556 0.003 0.000 0.345 114 H C 1.863 177.063 175.328 -0.214 0.000 1.066 114 H CA 0.909 56.854 56.048 -0.172 0.000 1.390 114 H CB 0.081 29.677 29.762 -0.278 0.000 1.344 114 H HN 0.522 nan 8.280 nan 0.000 0.605 115 F N 2.499 122.226 119.950 -0.372 0.000 2.216 115 F HA 0.046 4.575 4.527 0.002 0.000 0.300 115 F C 1.719 177.450 175.800 -0.115 0.000 1.085 115 F CA 0.761 58.626 58.000 -0.226 0.000 1.326 115 F CB -0.299 38.513 39.000 -0.314 0.000 1.027 115 F HN 0.408 nan 8.300 nan 0.000 0.497 116 A N -0.165 122.341 122.820 -0.523 0.000 2.532 116 A HA 0.304 4.626 4.320 0.003 0.000 0.273 116 A C 1.892 179.292 177.584 -0.306 0.000 1.342 116 A CA 0.296 52.023 52.037 -0.516 0.000 0.929 116 A CB -0.981 17.210 19.000 -1.347 0.000 1.051 116 A HN 0.349 nan 8.150 nan 0.000 0.521 117 S N 0.394 115.994 115.700 -0.167 0.000 2.380 117 S HA -0.231 4.241 4.470 0.003 0.000 0.229 117 S C 1.839 176.382 174.600 -0.095 0.000 1.043 117 S CA 2.083 60.201 58.200 -0.136 0.000 1.038 117 S CB -0.153 63.005 63.200 -0.071 0.000 0.872 117 S HN 0.790 nan 8.310 nan 0.000 0.456 118 E N 0.047 120.214 120.200 -0.055 0.000 2.047 118 E HA -0.095 4.257 4.350 0.003 0.000 0.191 118 E C 2.293 178.896 176.600 0.004 0.000 0.987 118 E CA 1.403 57.793 56.400 -0.017 0.000 0.799 118 E CB -0.334 29.367 29.700 0.001 0.000 0.752 118 E HN 0.380 nan 8.360 nan 0.000 0.449 119 T N 1.490 116.052 114.554 0.012 0.000 2.720 119 T HA -0.160 4.192 4.350 0.003 0.000 0.268 119 T C 1.963 176.725 174.700 0.102 0.000 1.037 119 T CA 1.065 63.214 62.100 0.081 0.000 1.144 119 T CB -0.204 68.745 68.868 0.135 0.000 0.864 119 T HN 0.098 nan 8.240 nan 0.000 0.444 120 I N 0.399 120.973 120.570 0.006 0.000 2.202 120 I HA -0.135 4.037 4.170 0.003 0.000 0.242 120 I C 2.773 178.887 176.117 -0.006 0.000 1.091 120 I CA 1.199 62.453 61.300 -0.076 0.000 1.368 120 I CB -0.357 37.400 38.000 -0.406 0.000 1.058 120 I HN 0.111 nan 8.210 nan 0.000 0.410 121 R N 0.580 121.066 120.500 -0.024 0.000 2.081 121 R HA -0.169 4.173 4.340 0.003 0.000 0.235 121 R C 2.222 178.560 176.300 0.062 0.000 1.131 121 R CA 2.140 58.247 56.100 0.012 0.000 0.960 121 R CB -0.309 29.989 30.300 -0.004 0.000 0.856 121 R HN 0.262 nan 8.270 nan 0.000 0.436 122 T N 0.244 114.839 114.554 0.067 0.000 2.821 122 T HA -0.097 4.255 4.350 0.003 0.000 0.267 122 T C 1.784 176.553 174.700 0.115 0.000 1.046 122 T CA 1.258 63.407 62.100 0.083 0.000 1.139 122 T CB -0.180 68.732 68.868 0.073 0.000 0.871 122 T HN 0.309 nan 8.240 nan 0.000 0.454 123 R N 0.372 120.963 120.500 0.152 0.000 2.075 123 R HA 0.073 4.415 4.340 0.003 0.000 0.232 123 R C 2.356 178.765 176.300 0.181 0.000 1.126 123 R CA 0.867 57.073 56.100 0.175 0.000 0.963 123 R CB -0.356 30.090 30.300 0.244 0.000 0.858 123 R HN 0.353 nan 8.270 nan 0.000 0.435 124 L N 0.076 121.435 121.223 0.227 0.000 2.012 124 L HA -0.244 4.098 4.340 0.003 0.000 0.210 124 L C 2.619 179.652 176.870 0.271 0.000 1.073 124 L CA 1.501 56.484 54.840 0.238 0.000 0.748 124 L CB -0.367 41.839 42.059 0.245 0.000 0.891 124 L HN 0.303 nan 8.230 nan 0.000 0.431 125 M N -0.671 119.049 119.600 0.200 0.000 2.080 125 M HA -0.258 4.224 4.480 0.003 0.000 0.260 125 M C 2.293 178.698 176.300 0.176 0.000 1.068 125 M CA 1.811 57.215 55.300 0.172 0.000 1.109 125 M CB -0.355 32.307 32.600 0.103 0.000 1.342 125 M HN 0.134 nan 8.290 nan 0.000 0.405 126 E N 0.695 120.978 120.200 0.138 0.000 2.150 126 E HA -0.099 4.253 4.350 0.003 0.000 0.193 126 E C 1.767 178.441 176.600 0.123 0.000 0.985 126 E CA 1.107 57.578 56.400 0.118 0.000 0.814 126 E CB -0.297 29.459 29.700 0.093 0.000 0.752 126 E HN 0.454 nan 8.360 nan 0.000 0.466 127 L N -0.066 121.221 121.223 0.107 0.000 2.046 127 L HA -0.197 4.145 4.340 0.003 0.000 0.208 127 L C 2.546 179.465 176.870 0.082 0.000 1.077 127 L CA 1.366 56.238 54.840 0.054 0.000 0.747 127 L CB -0.530 41.499 42.059 -0.050 0.000 0.896 127 L HN 0.318 nan 8.230 nan 0.000 0.432 128 H N -0.517 118.625 119.070 0.121 0.000 2.387 128 H HA -0.163 4.395 4.556 0.003 0.000 0.299 128 H C 2.378 177.824 175.328 0.197 0.000 1.090 128 H CA 1.577 57.721 56.048 0.159 0.000 1.332 128 H CB 0.012 29.837 29.762 0.105 0.000 1.386 128 H HN 0.279 nan 8.280 nan 0.000 0.516 129 R N 0.753 121.411 120.500 0.263 0.000 2.081 129 R HA -0.131 4.211 4.340 0.003 0.000 0.235 129 R C 2.082 178.479 176.300 0.162 0.000 1.131 129 R CA 1.297 57.505 56.100 0.181 0.000 0.960 129 R CB 0.210 30.588 30.300 0.131 0.000 0.856 129 R HN 0.250 nan 8.270 nan 0.000 0.436 130 Q N -0.290 119.610 119.800 0.167 0.000 2.172 130 Q HA -0.202 4.140 4.340 0.003 0.000 0.200 130 Q C 1.778 177.887 176.000 0.182 0.000 0.964 130 Q CA 1.144 57.033 55.803 0.144 0.000 0.855 130 Q CB -0.410 28.408 28.738 0.132 0.000 0.918 130 Q HN 0.581 nan 8.270 nan 0.000 0.444 131 W N 1.948 123.283 121.300 0.058 0.000 2.388 131 W HA -0.170 4.492 4.660 0.003 0.000 0.294 131 W C 1.350 177.914 176.519 0.075 0.000 1.212 131 W CA 1.541 58.925 57.345 0.064 0.000 1.271 131 W CB 0.287 29.767 29.460 0.033 0.000 1.126 131 W HN 0.166 nan 8.180 nan 0.000 0.535 132 E N 1.409 121.709 120.200 0.168 0.000 2.106 132 E HA -0.214 4.138 4.350 0.003 0.000 0.192 132 E C 2.222 178.803 176.600 -0.030 0.000 0.984 132 E CA 2.039 58.479 56.400 0.066 0.000 0.806 132 E CB -0.671 29.120 29.700 0.153 0.000 0.750 132 E HN 0.396 nan 8.360 nan 0.000 0.458 133 L N -1.347 119.872 121.223 -0.006 0.000 2.446 133 L HA 0.211 4.553 4.340 0.003 0.000 0.219 133 L C 1.980 178.816 176.870 -0.057 0.000 1.116 133 L CA 0.582 55.411 54.840 -0.019 0.000 0.844 133 L CB -0.670 41.395 42.059 0.011 0.000 0.970 133 L HN 0.078 nan 8.230 nan 0.000 0.457 134 L N 0.192 121.350 121.223 -0.108 0.000 2.017 134 L HA -0.096 4.246 4.340 0.003 0.000 0.208 134 L C 2.253 179.010 176.870 -0.189 0.000 1.073 134 L CA 1.805 56.555 54.840 -0.150 0.000 0.745 134 L CB -0.648 41.272 42.059 -0.231 0.000 0.894 134 L HN 0.304 nan 8.230 nan 0.000 0.432 135 L N -0.567 120.461 121.223 -0.325 0.000 2.012 135 L HA -0.226 4.116 4.340 0.003 0.000 0.210 135 L C 2.605 179.421 176.870 -0.090 0.000 1.073 135 L CA 1.649 56.340 54.840 -0.249 0.000 0.748 135 L CB -0.688 41.199 42.059 -0.288 0.000 0.891 135 L HN 0.335 nan 8.230 nan 0.000 0.431 136 E N 0.433 120.592 120.200 -0.068 0.000 2.023 136 E HA -0.233 4.118 4.350 0.003 0.000 0.196 136 E C 2.211 178.804 176.600 -0.011 0.000 1.003 136 E CA 1.418 57.803 56.400 -0.025 0.000 0.809 136 E CB 0.069 29.759 29.700 -0.016 0.000 0.755 136 E HN 0.095 nan 8.360 nan 0.000 0.449 137 K N 0.093 120.484 120.400 -0.015 0.000 2.113 137 K HA -0.203 4.119 4.320 0.003 0.000 0.208 137 K C 2.248 178.858 176.600 0.015 0.000 1.047 137 K CA 1.712 57.993 56.287 -0.009 0.000 0.928 137 K CB -0.552 31.938 32.500 -0.015 0.000 0.716 137 K HN 0.405 nan 8.250 nan 0.000 0.446 138 M N 0.375 120.011 119.600 0.059 0.000 2.086 138 M HA -0.192 4.290 4.480 0.003 0.000 0.261 138 M C 2.286 178.691 176.300 0.175 0.000 1.067 138 M CA 1.662 57.060 55.300 0.163 0.000 1.116 138 M CB -0.135 32.599 32.600 0.223 0.000 1.348 138 M HN -0.045 nan 8.290 nan 0.000 0.407 139 R N 0.078 120.634 120.500 0.093 0.000 2.115 139 R HA -0.126 4.216 4.340 0.003 0.000 0.230 139 R C 1.794 178.109 176.300 0.024 0.000 1.111 139 R CA 1.841 57.985 56.100 0.073 0.000 0.976 139 R CB -0.160 30.163 30.300 0.039 0.000 0.870 139 R HN 0.588 nan 8.270 nan 0.000 0.445 140 E N 0.210 120.414 120.200 0.006 0.000 2.047 140 E HA -0.219 4.133 4.350 0.003 0.000 0.191 140 E C 1.893 178.455 176.600 -0.064 0.000 0.987 140 E CA 1.234 57.618 56.400 -0.027 0.000 0.799 140 E CB 0.020 29.704 29.700 -0.026 0.000 0.752 140 E HN 0.226 nan 8.360 nan 0.000 0.449 141 K N 0.429 120.790 120.400 -0.065 0.000 2.057 141 K HA -0.125 4.197 4.320 0.003 0.000 0.207 141 K C 2.145 178.532 176.600 -0.354 0.000 1.049 141 K CA 1.386 57.582 56.287 -0.151 0.000 0.931 141 K CB -0.246 32.194 32.500 -0.100 0.000 0.714 141 K HN 0.154 nan 8.250 nan 0.000 0.440 142 G N 1.289 109.842 108.800 -0.411 0.000 2.421 142 G HA2 -0.245 3.717 3.960 0.003 0.000 0.216 142 G HA3 -0.245 3.717 3.960 0.003 0.000 0.216 142 G C 1.491 176.235 174.900 -0.259 0.000 1.171 142 G CA 1.060 45.824 45.100 -0.561 0.000 0.775 142 G HN 0.270 nan 8.290 nan 0.000 0.543 143 I N 0.468 120.957 120.570 -0.135 0.000 2.226 143 I HA -0.154 4.018 4.170 0.003 0.000 0.245 143 I C 2.682 178.741 176.117 -0.096 0.000 1.100 143 I CA 1.433 62.681 61.300 -0.087 0.000 1.374 143 I CB -0.147 37.823 38.000 -0.051 0.000 1.057 143 I HN 0.155 nan 8.210 nan 0.000 0.413 144 K N 1.152 121.483 120.400 -0.114 0.000 2.209 144 K HA -0.134 4.187 4.320 0.003 0.000 0.204 144 K C 1.983 178.519 176.600 -0.108 0.000 1.048 144 K CA 1.104 57.331 56.287 -0.100 0.000 0.940 144 K CB 0.020 32.459 32.500 -0.102 0.000 0.729 144 K HN 0.315 nan 8.250 nan 0.000 0.451 145 L N 0.256 121.390 121.223 -0.149 0.000 2.313 145 L HA -0.082 4.260 4.340 0.003 0.000 0.214 145 L C 1.601 178.418 176.870 -0.089 0.000 1.119 145 L CA 0.040 54.800 54.840 -0.132 0.000 0.809 145 L CB -0.084 41.862 42.059 -0.190 0.000 0.933 145 L HN 0.159 nan 8.230 nan 0.000 0.449 146 L N -0.555 120.619 121.223 -0.081 0.000 2.395 146 L HA -0.000 4.342 4.340 0.003 0.000 0.218 146 L C 1.557 178.401 176.870 -0.042 0.000 1.130 146 L CA 0.927 55.735 54.840 -0.053 0.000 0.826 146 L CB -0.691 41.341 42.059 -0.045 0.000 0.941 146 L HN 0.259 nan 8.230 nan 0.000 0.451 147 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 147 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 147 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 147 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481