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 1rfd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VPVTPGESVS IScRSSSNGY TYLHWFLQRP GQSPQLLIYR DATA SEQUENCE VSNLASGVPD RFSGSGSGTA FTLRFSRVEA EDVGVYYcMQ HLEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PQDITVSWKI DATA SEQUENCE DGAERSSGVL NSWTDQDSSD STYSMSSTLT LTKDEYERHS SYTcEATHKT DATA SEQUENCE STSPITKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.818 40.800 0.029 0.000 0.688 2 I N 1.134 121.723 120.570 0.032 0.000 2.496 2 I HA 0.225 4.393 4.170 -0.002 0.000 0.285 2 I C 0.123 176.263 176.117 0.039 0.000 1.080 2 I CA -0.549 60.772 61.300 0.035 0.000 1.404 2 I CB 0.887 38.906 38.000 0.031 0.000 1.403 2 I HN 0.030 nan 8.210 nan 0.000 0.539 3 V N 7.572 127.512 119.914 0.044 0.000 2.407 3 V HA 0.299 4.417 4.120 -0.002 0.000 0.278 3 V C 0.285 176.413 176.094 0.057 0.000 1.037 3 V CA -0.530 61.801 62.300 0.052 0.000 0.900 3 V CB 1.331 33.185 31.823 0.052 0.000 0.983 3 V HN 0.547 nan 8.190 nan 0.000 0.459 4 M N 4.025 123.662 119.600 0.061 0.000 2.149 4 M HA 0.412 4.890 4.480 -0.002 0.000 0.342 4 M C -0.139 176.212 176.300 0.085 0.000 1.068 4 M CA -0.151 55.185 55.300 0.061 0.000 0.991 4 M CB 1.085 33.708 32.600 0.040 0.000 1.596 4 M HN 0.524 nan 8.290 nan 0.000 0.439 5 T N 3.885 118.493 114.554 0.089 0.000 2.779 5 T HA 0.483 4.831 4.350 -0.002 0.000 0.280 5 T C -0.112 174.657 174.700 0.115 0.000 0.987 5 T CA -0.558 61.601 62.100 0.097 0.000 0.966 5 T CB 1.166 70.085 68.868 0.084 0.000 0.933 5 T HN 0.481 nan 8.240 nan 0.000 0.442 6 Q N 1.866 121.739 119.800 0.123 0.000 2.523 6 Q HA 0.481 4.820 4.340 -0.002 0.000 0.251 6 Q C 0.995 177.065 176.000 0.117 0.000 1.033 6 Q CA -0.631 55.260 55.803 0.146 0.000 0.746 6 Q CB 1.469 30.309 28.738 0.170 0.000 1.189 6 Q HN 0.854 nan 8.270 nan 0.000 0.508 7 A N 2.423 125.307 122.820 0.106 0.000 1.869 7 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 7 A C 1.168 178.796 177.584 0.073 0.000 1.203 7 A CA 1.711 53.797 52.037 0.081 0.000 0.638 7 A CB -0.405 18.639 19.000 0.073 0.000 0.831 7 A HN 0.688 nan 8.150 nan 0.000 0.450 8 A N 0.231 123.100 122.820 0.081 0.000 2.451 8 A HA 0.460 4.778 4.320 -0.002 0.000 0.266 8 A C -0.921 176.703 177.584 0.068 0.000 1.119 8 A CA -0.721 51.356 52.037 0.067 0.000 0.786 8 A CB 0.122 19.162 19.000 0.067 0.000 1.061 8 A HN 0.375 nan 8.150 nan 0.000 0.503 9 P HA -0.004 nan 4.420 nan 0.000 0.231 9 P C 0.169 177.498 177.300 0.047 0.000 1.168 9 P CA 1.184 64.311 63.100 0.046 0.000 0.779 9 P CB 0.129 31.849 31.700 0.033 0.000 0.844 10 S N -1.910 113.818 115.700 0.047 0.000 2.587 10 S HA 0.496 4.965 4.470 -0.002 0.000 0.269 10 S C -1.543 173.078 174.600 0.036 0.000 1.154 10 S CA -0.777 57.453 58.200 0.050 0.000 0.824 10 S CB 2.100 65.328 63.200 0.047 0.000 1.118 10 S HN -0.097 nan 8.310 nan 0.000 0.462 11 V N 2.259 122.188 119.914 0.024 0.000 2.612 11 V HA 0.749 4.868 4.120 -0.002 0.000 0.301 11 V C -2.818 173.265 176.094 -0.019 0.000 1.059 11 V CA -1.909 60.387 62.300 -0.006 0.000 0.886 11 V CB 2.271 34.075 31.823 -0.032 0.000 1.007 11 V HN 0.936 nan 8.190 nan 0.000 0.426 12 P HA 0.479 nan 4.420 nan 0.000 0.285 12 P C -1.062 176.217 177.300 -0.036 0.000 1.259 12 P CA -0.066 63.040 63.100 0.010 0.000 0.794 12 P CB 1.671 33.395 31.700 0.040 0.000 0.940 13 V N -0.782 119.100 119.914 -0.053 0.000 3.048 13 V HA 0.567 4.686 4.120 -0.002 0.000 0.303 13 V C -0.489 175.553 176.094 -0.085 0.000 1.214 13 V CA -0.705 61.536 62.300 -0.098 0.000 0.984 13 V CB 1.651 33.355 31.823 -0.197 0.000 1.054 13 V HN 0.414 nan 8.190 nan 0.000 0.430 14 T N 4.282 118.787 114.554 -0.083 0.000 2.837 14 T HA 0.563 4.912 4.350 -0.002 0.000 0.285 14 T C -2.679 171.967 174.700 -0.090 0.000 0.984 14 T CA -1.019 61.035 62.100 -0.076 0.000 1.049 14 T CB 1.368 70.202 68.868 -0.057 0.000 0.947 14 T HN 0.725 nan 8.240 nan 0.000 0.472 15 P HA 0.232 nan 4.420 nan 0.000 0.264 15 P C 1.035 178.293 177.300 -0.069 0.000 1.193 15 P CA 0.838 63.889 63.100 -0.082 0.000 0.763 15 P CB 0.335 31.992 31.700 -0.072 0.000 0.810 16 G N 1.776 110.534 108.800 -0.069 0.000 2.254 16 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.225 16 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.225 16 G C 0.098 174.963 174.900 -0.059 0.000 1.003 16 G CA 0.195 45.261 45.100 -0.057 0.000 0.622 16 G HN 0.679 nan 8.290 nan 0.000 0.507 17 E N 1.056 121.213 120.200 -0.071 0.000 2.250 17 E HA 0.677 5.026 4.350 -0.002 0.000 0.265 17 E C 0.455 177.009 176.600 -0.077 0.000 1.033 17 E CA -0.089 56.272 56.400 -0.067 0.000 0.888 17 E CB 1.325 30.986 29.700 -0.064 0.000 1.151 17 E HN 0.572 nan 8.360 nan 0.000 0.412 18 S N 0.923 116.587 115.700 -0.060 0.000 2.584 18 S HA 0.504 4.973 4.470 -0.002 0.000 0.273 18 S C -0.222 174.342 174.600 -0.061 0.000 1.311 18 S CA -0.793 57.379 58.200 -0.048 0.000 1.034 18 S CB 1.571 64.751 63.200 -0.033 0.000 0.939 18 S HN 0.534 nan 8.310 nan 0.000 0.513 19 V N 1.164 121.052 119.914 -0.042 0.000 3.178 19 V HA 0.832 4.950 4.120 -0.002 0.000 0.302 19 V C -1.117 175.001 176.094 0.039 0.000 1.262 19 V CA -0.132 62.130 62.300 -0.064 0.000 1.030 19 V CB 2.401 34.086 31.823 -0.229 0.000 1.074 19 V HN 1.452 nan 8.190 nan 0.000 0.438 20 S N 4.860 120.568 115.700 0.014 0.000 2.549 20 S HA 0.818 5.286 4.470 -0.002 0.000 0.280 20 S C -1.174 173.444 174.600 0.030 0.000 1.109 20 S CA -0.716 57.505 58.200 0.036 0.000 0.905 20 S CB 1.809 65.017 63.200 0.012 0.000 1.081 20 S HN 0.709 nan 8.310 nan 0.000 0.477 21 I N 2.413 122.997 120.570 0.024 0.000 2.509 21 I HA 0.507 4.676 4.170 -0.002 0.000 0.293 21 I C -0.040 176.182 176.117 0.176 0.000 1.020 21 I CA -0.587 60.761 61.300 0.080 0.000 1.088 21 I CB 2.533 40.577 38.000 0.074 0.000 1.267 21 I HN 0.925 nan 8.210 nan 0.000 0.430 22 S N 4.132 119.990 115.700 0.264 0.000 2.664 22 S HA 0.772 5.241 4.470 -0.002 0.000 0.304 22 S C -0.758 174.098 174.600 0.426 0.000 1.099 22 S CA -0.740 57.665 58.200 0.341 0.000 1.003 22 S CB 2.219 65.538 63.200 0.198 0.000 1.092 22 S HN 0.798 nan 8.310 nan 0.000 0.525 23 c N 1.816 120.663 118.600 0.411 0.000 3.082 23 c HA 0.868 5.437 4.570 -0.002 0.000 0.324 23 c C -1.276 172.980 174.090 0.277 0.000 1.210 23 c CA -0.544 55.955 56.329 0.283 0.000 1.366 23 c CB 1.145 43.713 42.510 0.096 0.000 1.756 23 c HN 1.284 nan 8.230 nan 0.000 0.485 24 R N 2.852 123.472 120.500 0.199 0.000 2.771 24 R HA 0.853 5.191 4.340 -0.002 0.000 0.274 24 R C -1.030 175.372 176.300 0.169 0.000 0.987 24 R CA -0.219 55.992 56.100 0.185 0.000 0.908 24 R CB 1.796 32.155 30.300 0.098 0.000 1.213 24 R HN 0.885 nan 8.270 nan 0.000 0.468 25 S N 0.073 115.887 115.700 0.191 0.000 2.578 25 S HA 0.226 4.695 4.470 -0.002 0.000 0.301 25 S C 0.731 175.388 174.600 0.095 0.000 1.091 25 S CA -0.386 57.897 58.200 0.139 0.000 1.032 25 S CB 1.819 65.126 63.200 0.179 0.000 1.064 25 S HN 0.766 nan 8.310 nan 0.000 0.508 26 S N 0.938 116.681 115.700 0.071 0.000 2.489 26 S HA 0.058 4.527 4.470 -0.002 0.000 0.228 26 S C 1.048 175.679 174.600 0.052 0.000 0.995 26 S CA 0.706 58.939 58.200 0.055 0.000 0.934 26 S CB -0.400 62.828 63.200 0.047 0.000 0.771 26 S HN 0.615 nan 8.310 nan 0.000 0.522 27 S N 1.749 117.505 115.700 0.094 0.000 2.918 27 S HA 0.104 4.572 4.470 -0.002 0.000 0.264 27 S C 1.057 175.675 174.600 0.031 0.000 1.078 27 S CA 0.126 58.357 58.200 0.052 0.000 0.918 27 S CB -0.161 63.069 63.200 0.050 0.000 0.882 27 S HN 0.718 nan 8.310 nan 0.000 0.466 28 N N 2.114 120.851 118.700 0.060 0.000 2.501 28 N HA 0.197 4.936 4.740 -0.002 0.000 0.195 28 N C 1.099 176.503 175.510 -0.176 0.000 1.213 28 N CA 1.038 54.088 53.050 0.000 0.000 0.864 28 N CB -0.453 38.102 38.487 0.114 0.000 0.999 28 N HN 0.471 nan 8.380 nan 0.000 0.454 29 G N -1.605 107.109 108.800 -0.142 0.000 2.199 29 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 29 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 29 G C -0.330 174.385 174.900 -0.309 0.000 0.982 29 G CA 0.198 45.152 45.100 -0.244 0.000 0.632 29 G HN 0.481 nan 8.290 nan 0.000 0.529 30 Y N 0.812 121.042 120.300 -0.117 0.000 2.335 30 Y HA 0.565 5.113 4.550 -0.003 0.000 0.323 30 Y C 0.835 176.483 175.900 -0.419 0.000 1.224 30 Y CA -0.245 57.654 58.100 -0.335 0.000 1.241 30 Y CB 1.731 39.819 38.460 -0.619 0.000 1.235 30 Y HN 0.010 nan 8.280 nan 0.000 0.492 31 T N 2.996 117.427 114.554 -0.204 0.000 2.770 31 T HA 0.221 4.570 4.350 -0.002 0.000 0.297 31 T C -0.956 173.548 174.700 -0.326 0.000 0.997 31 T CA -0.558 61.448 62.100 -0.156 0.000 0.949 31 T CB -0.362 68.511 68.868 0.008 0.000 0.941 31 T HN 0.358 nan 8.240 nan 0.000 0.457 32 Y N 3.883 124.114 120.300 -0.115 0.000 2.636 32 Y HA 0.456 5.005 4.550 -0.002 0.000 0.334 32 Y C 0.042 175.615 175.900 -0.545 0.000 1.286 32 Y CA -0.801 57.121 58.100 -0.296 0.000 1.688 32 Y CB -0.007 38.296 38.460 -0.262 0.000 1.662 32 Y HN 0.432 nan 8.280 nan 0.000 0.465 33 L N 3.289 124.167 121.223 -0.574 0.000 2.381 33 L HA 0.583 4.922 4.340 -0.002 0.000 0.274 33 L C -1.260 175.225 176.870 -0.642 0.000 0.988 33 L CA -0.414 53.980 54.840 -0.744 0.000 0.824 33 L CB 0.879 42.282 42.059 -1.095 0.000 1.263 33 L HN 0.309 nan 8.230 nan 0.000 0.410 34 H N 2.415 121.279 119.070 -0.343 0.000 2.797 34 H HA 0.447 5.002 4.556 -0.002 0.000 0.372 34 H C -1.669 173.380 175.328 -0.466 0.000 1.168 34 H CA -0.668 55.182 56.048 -0.330 0.000 1.163 34 H CB 1.362 30.924 29.762 -0.334 0.000 1.778 34 H HN 0.620 nan 8.280 nan 0.000 0.551 35 W N 1.134 122.263 121.300 -0.284 0.000 2.632 35 W HA 0.505 5.164 4.660 -0.001 0.000 0.328 35 W C -0.925 175.331 176.519 -0.438 0.000 1.044 35 W CA -0.434 56.809 57.345 -0.170 0.000 1.225 35 W CB 1.150 30.573 29.460 -0.061 0.000 1.396 35 W HN 0.290 nan 8.180 nan 0.000 0.499 36 F N 2.975 123.181 119.950 0.426 0.000 2.593 36 F HA 0.619 5.145 4.527 -0.002 0.000 0.320 36 F C -0.491 175.440 175.800 0.219 0.000 1.060 36 F CA -1.357 56.800 58.000 0.262 0.000 0.940 36 F CB 1.396 40.538 39.000 0.237 0.000 1.268 36 F HN -0.013 nan 8.300 nan 0.000 0.475 37 L N 2.084 123.435 121.223 0.213 0.000 2.341 37 L HA 0.555 4.894 4.340 -0.002 0.000 0.278 37 L C -1.035 175.843 176.870 0.013 0.000 1.005 37 L CA -0.347 54.437 54.840 -0.093 0.000 0.818 37 L CB 1.796 43.723 42.059 -0.220 0.000 1.259 37 L HN 0.713 nan 8.230 nan 0.000 0.418 38 Q N 4.570 124.362 119.800 -0.013 0.000 2.394 38 Q HA 0.472 4.810 4.340 -0.002 0.000 0.261 38 Q C -0.897 175.098 176.000 -0.009 0.000 1.023 38 Q CA -0.582 55.248 55.803 0.045 0.000 0.720 38 Q CB 0.981 29.813 28.738 0.158 0.000 1.241 38 Q HN 0.721 nan 8.270 nan 0.000 0.483 39 R N 3.138 123.632 120.500 -0.011 0.000 2.679 39 R HA 0.285 4.623 4.340 -0.002 0.000 0.269 39 R C -2.275 174.036 176.300 0.018 0.000 1.076 39 R CA -1.686 54.416 56.100 0.002 0.000 1.160 39 R CB -0.041 30.267 30.300 0.013 0.000 1.054 39 R HN 0.459 nan 8.270 nan 0.000 0.507 40 P HA -0.063 nan 4.420 nan 0.000 0.260 40 P C 0.324 177.637 177.300 0.022 0.000 1.185 40 P CA 1.125 64.242 63.100 0.029 0.000 0.763 40 P CB 0.349 32.064 31.700 0.025 0.000 0.776 41 G N 1.906 110.721 108.800 0.025 0.000 2.168 41 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 41 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 41 G C 0.069 174.973 174.900 0.006 0.000 0.997 41 G CA -0.021 45.088 45.100 0.016 0.000 0.708 41 G HN 0.570 nan 8.290 nan 0.000 0.520 42 Q N -0.536 119.267 119.800 0.005 0.000 2.418 42 Q HA 0.670 5.009 4.340 -0.002 0.000 0.276 42 Q C 0.527 176.521 176.000 -0.011 0.000 1.081 42 Q CA -0.252 55.550 55.803 -0.002 0.000 0.864 42 Q CB 1.609 30.349 28.738 0.003 0.000 1.384 42 Q HN 0.534 nan 8.270 nan 0.000 0.467 43 S N 0.013 115.701 115.700 -0.019 0.000 2.632 43 S HA 0.477 4.946 4.470 -0.002 0.000 0.267 43 S C -2.433 172.150 174.600 -0.028 0.000 1.276 43 S CA -1.142 57.035 58.200 -0.038 0.000 0.998 43 S CB 0.453 63.628 63.200 -0.041 0.000 0.953 43 S HN 0.241 nan 8.310 nan 0.000 0.547 44 P HA 0.218 nan 4.420 nan 0.000 0.270 44 P C -0.952 176.381 177.300 0.056 0.000 1.223 44 P CA -0.271 62.819 63.100 -0.016 0.000 0.785 44 P CB 0.215 31.818 31.700 -0.160 0.000 0.923 45 Q N 0.684 120.577 119.800 0.155 0.000 2.345 45 Q HA 0.535 4.874 4.340 -0.002 0.000 0.275 45 Q C -1.329 174.824 176.000 0.254 0.000 1.063 45 Q CA -1.248 54.650 55.803 0.158 0.000 0.819 45 Q CB 1.167 29.940 28.738 0.058 0.000 1.356 45 Q HN 0.139 nan 8.270 nan 0.000 0.418 46 L N 3.001 124.352 121.223 0.213 0.000 2.455 46 L HA 0.123 4.461 4.340 -0.002 0.000 0.272 46 L C -0.514 176.285 176.870 -0.119 0.000 1.174 46 L CA 0.571 55.395 54.840 -0.025 0.000 0.869 46 L CB 0.324 42.353 42.059 -0.049 0.000 1.130 46 L HN 0.975 nan 8.230 nan 0.000 0.474 47 L N 4.828 125.920 121.223 -0.218 0.000 2.519 47 L HA 0.382 4.721 4.340 -0.002 0.000 0.194 47 L C 0.063 176.831 176.870 -0.170 0.000 1.072 47 L CA 0.041 54.733 54.840 -0.247 0.000 0.845 47 L CB 0.269 42.117 42.059 -0.352 0.000 1.138 47 L HN 0.453 nan 8.230 nan 0.000 0.487 48 I N -0.265 120.239 120.570 -0.110 0.000 2.569 48 I HA 0.227 4.396 4.170 -0.002 0.000 0.290 48 I C -1.400 174.734 176.117 0.029 0.000 1.088 48 I CA -0.862 60.413 61.300 -0.042 0.000 1.047 48 I CB 2.272 40.281 38.000 0.014 0.000 1.237 48 I HN -0.034 nan 8.210 nan 0.000 0.421 49 Y N 3.035 123.297 120.300 -0.062 0.000 2.487 49 Y HA 0.667 5.215 4.550 -0.002 0.000 0.337 49 Y C 0.420 176.402 175.900 0.136 0.000 1.076 49 Y CA -1.776 56.333 58.100 0.015 0.000 1.115 49 Y CB 0.845 39.156 38.460 -0.249 0.000 1.235 49 Y HN 0.510 nan 8.280 nan 0.000 0.468 50 R N 2.180 122.915 120.500 0.391 0.000 3.188 50 R HA -0.215 4.124 4.340 -0.002 0.000 0.247 50 R C 0.138 176.420 176.300 -0.029 0.000 0.918 50 R CA 0.736 56.864 56.100 0.047 0.000 0.629 50 R CB -1.888 28.404 30.300 -0.013 0.000 1.087 50 R HN 0.962 nan 8.270 nan 0.000 0.462 51 V N -3.459 116.454 119.914 -0.001 0.000 0.449 51 V HA -0.455 3.664 4.120 -0.002 0.000 0.092 51 V C 1.087 177.241 176.094 0.100 0.000 2.531 51 V CA 2.580 64.934 62.300 0.091 0.000 3.708 51 V CB -1.402 30.500 31.823 0.132 0.000 0.981 51 V HN 0.850 nan 8.190 nan 0.000 1.031 52 S N -1.592 114.097 115.700 -0.018 0.000 2.993 52 S HA 0.288 4.757 4.470 -0.002 0.000 0.257 52 S C -0.096 174.404 174.600 -0.166 0.000 0.997 52 S CA -0.104 58.062 58.200 -0.056 0.000 1.191 52 S CB 0.112 63.298 63.200 -0.022 0.000 1.143 52 S HN 0.662 nan 8.310 nan 0.000 0.655 53 N N 2.233 120.726 118.700 -0.345 0.000 2.426 53 N HA 0.392 5.131 4.740 -0.002 0.000 0.257 53 N C -1.217 173.996 175.510 -0.496 0.000 1.002 53 N CA -0.386 52.330 53.050 -0.556 0.000 0.942 53 N CB 1.404 39.194 38.487 -1.161 0.000 1.112 53 N HN 0.178 nan 8.380 nan 0.000 0.499 54 L N 2.026 123.110 121.223 -0.233 0.000 2.410 54 L HA 0.187 4.526 4.340 -0.002 0.000 0.273 54 L C 1.097 177.974 176.870 0.011 0.000 1.152 54 L CA 0.056 54.834 54.840 -0.104 0.000 0.855 54 L CB 0.266 42.299 42.059 -0.043 0.000 1.129 54 L HN 0.514 nan 8.230 nan 0.000 0.463 55 A N 2.622 125.488 122.820 0.077 0.000 2.327 55 A HA 0.489 4.808 4.320 -0.002 0.000 0.255 55 A C 0.421 178.045 177.584 0.066 0.000 1.099 55 A CA -0.162 51.968 52.037 0.155 0.000 0.801 55 A CB 0.045 19.087 19.000 0.070 0.000 1.062 55 A HN 0.798 nan 8.150 nan 0.000 0.496 56 S N -0.364 115.368 115.700 0.053 0.000 2.562 56 S HA 0.461 4.930 4.470 -0.002 0.000 0.281 56 S C 1.150 175.760 174.600 0.017 0.000 1.333 56 S CA 0.202 58.420 58.200 0.030 0.000 1.052 56 S CB 0.742 63.953 63.200 0.020 0.000 0.884 56 S HN 2.560 nan 8.310 nan 0.000 0.506 57 G N 0.865 109.677 108.800 0.020 0.000 2.205 57 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.261 57 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.261 57 G C 0.073 174.989 174.900 0.028 0.000 0.980 57 G CA 0.012 45.125 45.100 0.022 0.000 0.632 57 G HN 1.171 nan 8.290 nan 0.000 0.533 58 V N 2.808 122.732 119.914 0.018 0.000 2.488 58 V HA 0.404 4.523 4.120 -0.002 0.000 0.277 58 V C -1.118 175.035 176.094 0.098 0.000 1.046 58 V CA -1.140 61.168 62.300 0.014 0.000 0.986 58 V CB 1.123 32.902 31.823 -0.073 0.000 0.989 58 V HN 0.184 nan 8.190 nan 0.000 0.475 59 P HA 0.059 nan 4.420 nan 0.000 0.266 59 P C 0.414 177.824 177.300 0.182 0.000 1.193 59 P CA -0.092 63.126 63.100 0.197 0.000 0.770 59 P CB 0.484 32.332 31.700 0.247 0.000 0.836 60 D N 1.865 122.312 120.400 0.079 0.000 2.221 60 D HA -0.164 4.475 4.640 -0.002 0.000 0.204 60 D C 1.753 178.049 176.300 -0.007 0.000 0.982 60 D CA 1.049 55.070 54.000 0.035 0.000 0.857 60 D CB -0.158 40.647 40.800 0.009 0.000 0.934 60 D HN 0.537 nan 8.370 nan 0.000 0.475 61 R N -0.176 120.286 120.500 -0.063 0.000 2.293 61 R HA -0.057 4.282 4.340 -0.002 0.000 0.219 61 R C 0.366 176.455 176.300 -0.351 0.000 1.091 61 R CA 0.364 56.344 56.100 -0.200 0.000 1.004 61 R CB -0.489 29.662 30.300 -0.249 0.000 0.865 61 R HN 0.008 nan 8.270 nan 0.000 0.469 62 F N 1.694 121.535 119.950 -0.181 0.000 2.375 62 F HA 0.316 4.842 4.527 -0.002 0.000 0.333 62 F C 0.667 176.324 175.800 -0.238 0.000 1.104 62 F CA -0.126 57.685 58.000 -0.316 0.000 1.149 62 F CB 1.611 40.422 39.000 -0.315 0.000 1.190 62 F HN 0.114 nan 8.300 nan 0.000 0.533 63 S N 0.751 116.395 115.700 -0.092 0.000 2.596 63 S HA 0.925 5.394 4.470 -0.002 0.000 0.270 63 S C -0.831 173.688 174.600 -0.136 0.000 1.155 63 S CA -0.707 57.439 58.200 -0.090 0.000 0.827 63 S CB 1.718 64.871 63.200 -0.078 0.000 1.130 63 S HN 1.013 nan 8.310 nan 0.000 0.467 64 G N 0.093 108.844 108.800 -0.081 0.000 2.659 64 G HA2 0.774 4.733 3.960 -0.002 0.000 0.296 64 G HA3 0.774 4.733 3.960 -0.002 0.000 0.296 64 G C -0.852 174.076 174.900 0.046 0.000 1.369 64 G CA -0.289 44.788 45.100 -0.039 0.000 0.937 64 G HN 1.681 nan 8.290 nan 0.000 0.485 65 S N -1.116 114.658 115.700 0.123 0.000 2.671 65 S HA 0.978 5.446 4.470 -0.002 0.000 0.277 65 S C -0.071 174.661 174.600 0.220 0.000 1.165 65 S CA -0.050 58.226 58.200 0.127 0.000 0.822 65 S CB 1.705 64.941 63.200 0.060 0.000 1.150 65 S HN 2.677 nan 8.310 nan 0.000 0.479 66 G N -0.142 108.736 108.800 0.131 0.000 2.357 66 G HA2 0.473 4.432 3.960 -0.002 0.000 0.643 66 G HA3 0.473 4.432 3.960 -0.002 0.000 0.643 66 G C -0.737 174.159 174.900 -0.007 0.000 1.358 66 G CA -0.062 45.051 45.100 0.021 0.000 0.986 66 G HN 2.258 nan 8.290 nan 0.000 0.620 67 S N -0.949 114.588 115.700 -0.273 0.000 2.547 67 S HA 0.904 5.373 4.470 -0.002 0.000 0.270 67 S C 1.199 175.651 174.600 -0.247 0.000 1.150 67 S CA 0.663 58.794 58.200 -0.115 0.000 0.850 67 S CB 1.392 64.560 63.200 -0.053 0.000 1.118 67 S HN 2.965 nan 8.310 nan 0.000 0.461 68 G N 2.100 110.890 108.800 -0.017 0.000 3.434 68 G HA2 -0.421 3.537 3.960 -0.002 0.000 0.343 68 G HA3 -0.421 3.537 3.960 -0.002 0.000 0.343 68 G C 0.957 175.861 174.900 0.006 0.000 1.240 68 G CA 2.086 47.190 45.100 0.008 0.000 0.996 68 G HN 2.288 nan 8.290 nan 0.000 0.650 69 T N -2.024 112.419 114.554 -0.184 0.000 3.043 69 T HA 0.734 5.083 4.350 -0.002 0.000 0.272 69 T C 0.366 174.874 174.700 -0.320 0.000 0.990 69 T CA 1.184 63.216 62.100 -0.112 0.000 0.897 69 T CB 0.753 69.615 68.868 -0.011 0.000 1.111 69 T HN 1.950 nan 8.240 nan 0.000 0.529 70 A N 0.998 123.359 122.820 -0.765 0.000 2.356 70 A HA 0.794 5.113 4.320 -0.002 0.000 0.310 70 A C -1.348 175.686 177.584 -0.916 0.000 1.075 70 A CA -0.805 50.901 52.037 -0.552 0.000 0.746 70 A CB 1.096 19.948 19.000 -0.246 0.000 1.221 70 A HN 0.352 nan 8.150 nan 0.000 0.443 71 F N 0.267 120.296 119.950 0.131 0.000 2.588 71 F HA 0.743 5.269 4.527 -0.002 0.000 0.314 71 F C 0.356 176.362 175.800 0.343 0.000 1.069 71 F CA -0.457 57.677 58.000 0.223 0.000 0.931 71 F CB 2.917 42.054 39.000 0.229 0.000 1.260 71 F HN 0.413 nan 8.300 nan 0.000 0.465 72 T N 2.726 117.573 114.554 0.488 0.000 2.886 72 T HA 0.554 4.903 4.350 -0.002 0.000 0.292 72 T C -1.638 173.072 174.700 0.016 0.000 1.012 72 T CA -0.483 61.780 62.100 0.272 0.000 0.982 72 T CB 1.877 70.814 68.868 0.116 0.000 1.018 72 T HN 0.476 nan 8.240 nan 0.000 0.451 73 L N 3.411 124.397 121.223 -0.396 0.000 2.296 73 L HA 0.692 5.031 4.340 -0.002 0.000 0.286 73 L C -0.476 176.164 176.870 -0.384 0.000 1.023 73 L CA -0.243 54.115 54.840 -0.805 0.000 0.812 73 L CB 0.782 41.874 42.059 -1.613 0.000 1.223 73 L HN 0.545 nan 8.230 nan 0.000 0.421 74 R N 4.184 124.494 120.500 -0.316 0.000 2.740 74 R HA 0.581 4.920 4.340 -0.002 0.000 0.282 74 R C -1.595 174.532 176.300 -0.289 0.000 0.969 74 R CA -0.638 55.367 56.100 -0.158 0.000 0.918 74 R CB 1.865 32.109 30.300 -0.094 0.000 1.175 74 R HN 0.422 nan 8.270 nan 0.000 0.464 75 F N 0.390 120.179 119.950 -0.270 0.000 2.444 75 F HA 0.185 4.710 4.527 -0.002 0.000 0.342 75 F C 1.534 177.185 175.800 -0.248 0.000 1.121 75 F CA -0.671 57.108 58.000 -0.368 0.000 0.997 75 F CB 2.041 40.799 39.000 -0.403 0.000 1.130 75 F HN 0.582 nan 8.300 nan 0.000 0.454 76 S N 2.544 118.195 115.700 -0.083 0.000 2.395 76 S HA 0.162 4.630 4.470 -0.002 0.000 0.225 76 S C 0.609 175.178 174.600 -0.052 0.000 1.027 76 S CA 0.347 58.509 58.200 -0.063 0.000 0.965 76 S CB 0.039 63.193 63.200 -0.075 0.000 0.812 76 S HN 0.630 nan 8.310 nan 0.000 0.482 77 R N 0.705 121.169 120.500 -0.061 0.000 2.531 77 R HA 0.505 4.844 4.340 -0.002 0.000 0.293 77 R C -1.811 174.449 176.300 -0.067 0.000 1.124 77 R CA -0.401 55.662 56.100 -0.061 0.000 0.945 77 R CB 2.204 32.471 30.300 -0.056 0.000 1.195 77 R HN 0.084 nan 8.270 nan 0.000 0.433 78 V N 2.692 122.550 119.914 -0.093 0.000 2.732 78 V HA 0.200 4.319 4.120 -0.002 0.000 0.297 78 V C 0.454 176.497 176.094 -0.085 0.000 1.060 78 V CA -0.112 62.110 62.300 -0.129 0.000 1.038 78 V CB 1.419 33.071 31.823 -0.285 0.000 1.003 78 V HN 0.671 nan 8.190 nan 0.000 0.481 79 E N 1.710 121.881 120.200 -0.048 0.000 2.244 79 E HA 0.553 4.902 4.350 -0.002 0.000 0.266 79 E C 0.760 177.349 176.600 -0.018 0.000 0.914 79 E CA -0.388 55.997 56.400 -0.024 0.000 0.794 79 E CB 2.030 31.735 29.700 0.009 0.000 1.210 79 E HN 0.655 nan 8.360 nan 0.000 0.414 80 A N 1.882 124.686 122.820 -0.027 0.000 1.948 80 A HA -0.242 4.076 4.320 -0.002 0.000 0.220 80 A C 1.635 179.220 177.584 0.002 0.000 1.177 80 A CA 1.717 53.735 52.037 -0.031 0.000 0.636 80 A CB -0.450 18.523 19.000 -0.046 0.000 0.815 80 A HN 0.579 nan 8.150 nan 0.000 0.449 81 E N 0.684 120.899 120.200 0.026 0.000 2.401 81 E HA -0.103 4.246 4.350 -0.002 0.000 0.199 81 E C 0.805 177.476 176.600 0.118 0.000 1.023 81 E CA 0.921 57.355 56.400 0.057 0.000 0.859 81 E CB -0.231 29.507 29.700 0.063 0.000 0.780 81 E HN 0.550 nan 8.360 nan 0.000 0.523 82 D N 0.174 120.663 120.400 0.149 0.000 2.378 82 D HA -0.054 4.584 4.640 -0.002 0.000 0.227 82 D C 0.213 176.695 176.300 0.303 0.000 1.012 82 D CA 0.192 54.370 54.000 0.297 0.000 0.905 82 D CB -0.273 40.706 40.800 0.298 0.000 0.895 82 D HN 0.121 nan 8.370 nan 0.000 0.532 83 V N -1.194 118.814 119.914 0.157 0.000 2.617 83 V HA 0.512 4.631 4.120 -0.002 0.000 0.304 83 V C 0.737 176.919 176.094 0.147 0.000 1.040 83 V CA 0.248 62.627 62.300 0.133 0.000 1.149 83 V CB 0.459 32.308 31.823 0.043 0.000 0.914 83 V HN 0.235 nan 8.190 nan 0.000 0.487 84 G N 2.770 111.668 108.800 0.163 0.000 2.341 84 G HA2 0.421 4.380 3.960 -0.002 0.000 0.293 84 G HA3 0.421 4.380 3.960 -0.002 0.000 0.293 84 G C -1.408 173.524 174.900 0.053 0.000 1.298 84 G CA -0.271 44.860 45.100 0.051 0.000 0.868 84 G HN 1.266 nan 8.290 nan 0.000 0.540 85 V N 0.628 120.498 119.914 -0.074 0.000 2.398 85 V HA 0.570 4.689 4.120 -0.002 0.000 0.286 85 V C -1.041 174.909 176.094 -0.239 0.000 1.026 85 V CA -0.626 61.622 62.300 -0.086 0.000 0.868 85 V CB 1.063 32.812 31.823 -0.123 0.000 0.982 85 V HN 0.566 nan 8.190 nan 0.000 0.443 86 Y N 4.315 124.620 120.300 0.009 0.000 2.328 86 Y HA 0.612 5.161 4.550 -0.002 0.000 0.337 86 Y C -0.358 175.630 175.900 0.146 0.000 1.008 86 Y CA -0.588 57.631 58.100 0.198 0.000 1.129 86 Y CB 1.141 39.786 38.460 0.308 0.000 1.185 86 Y HN 0.528 nan 8.280 nan 0.000 0.476 87 Y N 1.866 122.478 120.300 0.519 0.000 2.429 87 Y HA 0.549 5.098 4.550 -0.002 0.000 0.342 87 Y C 0.229 176.351 175.900 0.371 0.000 1.004 87 Y CA -1.319 57.046 58.100 0.442 0.000 1.075 87 Y CB 1.303 39.999 38.460 0.393 0.000 1.214 87 Y HN 0.708 nan 8.280 nan 0.000 0.455 88 c N 2.946 121.642 118.600 0.160 0.000 2.358 88 c HA 0.889 5.458 4.570 -0.002 0.000 0.354 88 c C -0.308 173.748 174.090 -0.058 0.000 1.183 88 c CA -1.010 55.062 56.329 -0.428 0.000 2.150 88 c CB 1.120 43.010 42.510 -1.033 0.000 2.361 88 c HN 0.980 nan 8.230 nan 0.000 0.535 89 M N 2.432 121.911 119.600 -0.201 0.000 2.421 89 M HA 0.406 4.884 4.480 -0.002 0.000 0.287 89 M C -1.695 174.390 176.300 -0.358 0.000 1.183 89 M CA -0.145 54.990 55.300 -0.275 0.000 0.916 89 M CB 2.379 34.798 32.600 -0.301 0.000 1.701 89 M HN 1.076 nan 8.290 nan 0.000 0.470 90 Q N 2.687 122.292 119.800 -0.325 0.000 2.271 90 Q HA 0.321 4.660 4.340 -0.002 0.000 0.258 90 Q C -0.896 174.971 176.000 -0.222 0.000 0.936 90 Q CA -0.157 55.489 55.803 -0.262 0.000 0.909 90 Q CB 1.137 29.791 28.738 -0.141 0.000 1.253 90 Q HN 0.812 nan 8.270 nan 0.000 0.440 91 H N 2.857 121.683 119.070 -0.407 0.000 2.505 91 H HA 0.229 4.783 4.556 -0.002 0.000 0.260 91 H C -0.259 174.813 175.328 -0.427 0.000 1.168 91 H CA -0.221 55.460 56.048 -0.611 0.000 0.945 91 H CB 0.730 30.176 29.762 -0.527 0.000 1.800 91 H HN 0.746 nan 8.280 nan 0.000 0.586 92 L N -0.050 121.101 121.223 -0.120 0.000 2.269 92 L HA 0.322 4.661 4.340 -0.002 0.000 0.200 92 L C -0.034 176.809 176.870 -0.045 0.000 1.069 92 L CA 1.153 55.933 54.840 -0.100 0.000 0.804 92 L CB 0.511 42.585 42.059 0.025 0.000 0.987 92 L HN 0.203 nan 8.230 nan 0.000 0.468 93 E N -1.726 118.494 120.200 0.035 0.000 2.369 93 E HA 0.290 4.639 4.350 -0.002 0.000 0.270 93 E C -1.620 174.891 176.600 -0.148 0.000 0.909 93 E CA -0.905 55.488 56.400 -0.012 0.000 0.775 93 E CB 1.285 31.002 29.700 0.029 0.000 1.270 93 E HN -0.048 nan 8.360 nan 0.000 0.445 94 Y N 1.659 121.876 120.300 -0.138 0.000 2.319 94 Y HA 0.211 4.760 4.550 -0.001 0.000 0.328 94 Y C -1.600 174.197 175.900 -0.173 0.000 1.133 94 Y CA -1.598 56.285 58.100 -0.360 0.000 1.265 94 Y CB 0.205 38.444 38.460 -0.369 0.000 1.218 94 Y HN 0.264 nan 8.280 nan 0.000 0.508 95 P HA 0.201 nan 4.420 nan 0.000 0.284 95 P C -0.903 176.315 177.300 -0.137 0.000 1.253 95 P CA -0.370 62.648 63.100 -0.137 0.000 0.800 95 P CB 0.719 32.396 31.700 -0.038 0.000 0.961 96 F N 1.217 121.115 119.950 -0.086 0.000 2.563 96 F HA 0.174 4.701 4.527 -0.001 0.000 0.363 96 F C 1.509 177.211 175.800 -0.164 0.000 1.123 96 F CA 0.304 58.192 58.000 -0.185 0.000 1.307 96 F CB 0.466 39.326 39.000 -0.233 0.000 1.115 96 F HN 0.313 nan 8.300 nan 0.000 0.592 97 T N 0.125 114.656 114.554 -0.040 0.000 2.909 97 T HA 0.641 4.990 4.350 -0.002 0.000 0.299 97 T C -0.987 173.599 174.700 -0.189 0.000 1.073 97 T CA -0.908 61.174 62.100 -0.030 0.000 0.999 97 T CB 1.522 70.414 68.868 0.040 0.000 1.098 97 T HN 0.273 nan 8.240 nan 0.000 0.477 98 F N 0.436 120.396 119.950 0.016 0.000 2.507 98 F HA 0.704 5.230 4.527 -0.002 0.000 0.327 98 F C 1.304 177.153 175.800 0.083 0.000 1.068 98 F CA -0.647 57.370 58.000 0.028 0.000 0.965 98 F CB 1.628 40.604 39.000 -0.040 0.000 1.192 98 F HN 1.001 nan 8.300 nan 0.000 0.476 99 G N -0.189 108.807 108.800 0.326 0.000 2.651 99 G HA2 0.297 4.256 3.960 -0.002 0.000 0.260 99 G HA3 0.297 4.256 3.960 -0.002 0.000 0.260 99 G C 0.685 175.792 174.900 0.345 0.000 1.216 99 G CA -0.062 45.190 45.100 0.252 0.000 0.913 99 G HN 0.747 nan 8.290 nan 0.000 0.535 100 S N -1.165 114.679 115.700 0.239 0.000 2.562 100 S HA 0.395 4.864 4.470 -0.002 0.000 0.221 100 S C 1.225 175.925 174.600 0.166 0.000 0.975 100 S CA 0.682 59.019 58.200 0.229 0.000 0.918 100 S CB -0.605 62.680 63.200 0.142 0.000 0.772 100 S HN 2.411 nan 8.310 nan 0.000 0.531 101 G N -0.466 108.372 108.800 0.062 0.000 2.692 101 G HA2 0.050 4.008 3.960 -0.002 0.000 0.686 101 G HA3 0.050 4.008 3.960 -0.002 0.000 0.686 101 G C -0.684 174.177 174.900 -0.065 0.000 1.243 101 G CA -0.534 44.393 45.100 -0.287 0.000 0.782 101 G HN 0.544 nan 8.290 nan 0.000 0.625 102 T N 1.617 116.168 114.554 -0.005 0.000 2.890 102 T HA 0.489 4.837 4.350 -0.002 0.000 0.295 102 T C 0.136 174.922 174.700 0.144 0.000 0.993 102 T CA -0.615 61.545 62.100 0.100 0.000 0.979 102 T CB 1.565 70.540 68.868 0.177 0.000 0.967 102 T HN 0.731 nan 8.240 nan 0.000 0.441 103 K N 3.654 124.115 120.400 0.102 0.000 2.276 103 K HA 0.458 4.776 4.320 -0.002 0.000 0.283 103 K C -0.470 176.218 176.600 0.147 0.000 1.044 103 K CA -0.663 55.706 56.287 0.137 0.000 0.944 103 K CB 0.659 33.214 32.500 0.092 0.000 1.012 103 K HN 0.519 nan 8.250 nan 0.000 0.472 104 L N 4.113 125.460 121.223 0.207 0.000 2.265 104 L HA 0.268 4.607 4.340 -0.002 0.000 0.288 104 L C -0.523 176.397 176.870 0.084 0.000 1.058 104 L CA -0.066 54.824 54.840 0.083 0.000 0.809 104 L CB 0.854 42.940 42.059 0.046 0.000 1.179 104 L HN 0.699 nan 8.230 nan 0.000 0.429 105 E N 5.505 125.740 120.200 0.057 0.000 2.158 105 E HA 0.288 4.636 4.350 -0.002 0.000 0.271 105 E C -1.033 175.612 176.600 0.074 0.000 0.911 105 E CA -0.922 55.547 56.400 0.114 0.000 0.767 105 E CB 1.399 31.196 29.700 0.161 0.000 1.120 105 E HN 0.495 nan 8.360 nan 0.000 0.405 106 I N 4.283 124.898 120.570 0.075 0.000 2.371 106 I HA 0.172 4.341 4.170 -0.002 0.000 0.290 106 I C 0.500 176.632 176.117 0.025 0.000 1.028 106 I CA -0.240 61.062 61.300 0.004 0.000 1.345 106 I CB 0.817 38.789 38.000 -0.046 0.000 1.407 106 I HN 0.347 nan 8.210 nan 0.000 0.501 107 K N 7.403 127.791 120.400 -0.019 0.000 2.205 107 K HA 0.571 4.890 4.320 -0.002 0.000 0.279 107 K C -0.032 176.411 176.600 -0.263 0.000 1.027 107 K CA -0.512 55.749 56.287 -0.044 0.000 0.932 107 K CB 1.548 34.065 32.500 0.028 0.000 1.032 107 K HN 0.659 nan 8.250 nan 0.000 0.466 108 R N -0.062 120.093 120.500 -0.576 0.000 2.844 108 R HA 0.609 4.948 4.340 -0.002 0.000 0.264 108 R C -1.317 174.769 176.300 -0.357 0.000 1.077 108 R CA -1.094 54.727 56.100 -0.464 0.000 0.953 108 R CB 0.552 30.542 30.300 -0.515 0.000 1.272 108 R HN 0.483 nan 8.270 nan 0.000 0.447 109 A N 0.981 123.703 122.820 -0.164 0.000 2.445 109 A HA 0.240 4.558 4.320 -0.002 0.000 0.242 109 A C -0.583 177.077 177.584 0.128 0.000 1.075 109 A CA -0.209 51.827 52.037 -0.002 0.000 0.777 109 A CB -0.163 18.842 19.000 0.009 0.000 1.013 109 A HN 0.633 nan 8.150 nan 0.000 0.493 110 D N 0.234 120.774 120.400 0.235 0.000 2.419 110 D HA 0.413 5.051 4.640 -0.002 0.000 0.236 110 D C 0.114 176.580 176.300 0.277 0.000 1.165 110 D CA 1.653 55.859 54.000 0.343 0.000 0.882 110 D CB 0.666 41.607 40.800 0.235 0.000 1.201 110 D HN 0.796 nan 8.370 nan 0.000 0.443 111 A N 0.693 123.720 122.820 0.345 0.000 2.456 111 A HA 0.641 4.960 4.320 -0.002 0.000 0.288 111 A C -0.447 177.280 177.584 0.237 0.000 1.042 111 A CA -0.634 51.549 52.037 0.243 0.000 0.738 111 A CB 1.232 20.358 19.000 0.210 0.000 1.266 111 A HN 0.557 nan 8.150 nan 0.000 0.407 112 A N 4.102 127.019 122.820 0.162 0.000 2.407 112 A HA 0.708 5.027 4.320 -0.002 0.000 0.248 112 A C -2.111 175.511 177.584 0.063 0.000 1.082 112 A CA -1.067 51.027 52.037 0.096 0.000 0.785 112 A CB -0.315 18.738 19.000 0.088 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.219 nan 4.420 nan 0.000 0.277 113 P C -0.529 176.811 177.300 0.067 0.000 1.240 113 P CA -0.081 63.066 63.100 0.079 0.000 0.798 113 P CB 0.754 32.422 31.700 -0.055 0.000 0.979 114 T N 1.625 116.243 114.554 0.106 0.000 2.727 114 T HA 0.280 4.629 4.350 -0.002 0.000 0.298 114 T C 0.101 174.859 174.700 0.097 0.000 0.942 114 T CA -0.232 61.919 62.100 0.085 0.000 0.997 114 T CB 0.065 68.987 68.868 0.090 0.000 0.917 114 T HN 0.082 nan 8.240 nan 0.000 0.487 115 V N 3.920 123.868 119.914 0.056 0.000 2.394 115 V HA 0.533 4.651 4.120 -0.002 0.000 0.282 115 V C 0.127 176.240 176.094 0.032 0.000 1.031 115 V CA -0.615 61.713 62.300 0.046 0.000 0.881 115 V CB 1.630 33.444 31.823 -0.016 0.000 0.982 115 V HN 0.896 nan 8.190 nan 0.000 0.451 116 S N 5.170 120.907 115.700 0.062 0.000 2.557 116 S HA 0.681 5.149 4.470 -0.002 0.000 0.291 116 S C -0.605 173.868 174.600 -0.211 0.000 1.116 116 S CA -0.400 57.752 58.200 -0.080 0.000 0.992 116 S CB 1.878 65.115 63.200 0.062 0.000 1.028 116 S HN 0.685 nan 8.310 nan 0.000 0.484 117 I N 2.683 123.021 120.570 -0.387 0.000 2.493 117 I HA 0.663 4.832 4.170 -0.002 0.000 0.298 117 I C -1.863 173.887 176.117 -0.611 0.000 0.998 117 I CA -1.095 60.061 61.300 -0.240 0.000 1.137 117 I CB 0.943 38.982 38.000 0.066 0.000 1.310 117 I HN 0.553 nan 8.210 nan 0.000 0.445 118 F N 6.750 126.678 119.950 -0.037 0.000 2.539 118 F HA 0.523 5.048 4.527 -0.002 0.000 0.328 118 F C -2.313 173.303 175.800 -0.307 0.000 1.148 118 F CA -2.195 55.698 58.000 -0.179 0.000 0.940 118 F CB 1.214 40.114 39.000 -0.168 0.000 1.194 118 F HN 0.249 nan 8.300 nan 0.000 0.438 119 P HA 0.169 nan 4.420 nan 0.000 0.272 119 P C -2.529 174.585 177.300 -0.311 0.000 1.230 119 P CA -1.064 61.619 63.100 -0.695 0.000 0.788 119 P CB 0.067 31.209 31.700 -0.930 0.000 0.949 120 P HA -0.012 nan 4.420 nan 0.000 0.265 120 P C -0.105 177.070 177.300 -0.207 0.000 1.187 120 P CA 0.318 63.223 63.100 -0.326 0.000 0.766 120 P CB 0.075 31.449 31.700 -0.544 0.000 0.820 121 S N 1.026 116.634 115.700 -0.154 0.000 2.585 121 S HA 0.095 4.563 4.470 -0.002 0.000 0.273 121 S C 1.381 175.929 174.600 -0.087 0.000 1.339 121 S CA 0.068 58.207 58.200 -0.102 0.000 1.028 121 S CB 0.400 63.548 63.200 -0.086 0.000 0.906 121 S HN 0.451 nan 8.310 nan 0.000 0.528 122 S N 1.174 116.841 115.700 -0.055 0.000 2.383 122 S HA -0.220 4.249 4.470 -0.002 0.000 0.229 122 S C 1.566 176.143 174.600 -0.038 0.000 1.030 122 S CA 1.287 59.466 58.200 -0.036 0.000 1.002 122 S CB -0.796 62.393 63.200 -0.019 0.000 0.829 122 S HN 0.865 nan 8.310 nan 0.000 0.467 123 E N 1.074 121.249 120.200 -0.042 0.000 2.077 123 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 123 E C 2.377 178.947 176.600 -0.049 0.000 0.989 123 E CA 1.173 57.549 56.400 -0.040 0.000 0.800 123 E CB -0.162 29.514 29.700 -0.040 0.000 0.746 123 E HN 0.732 nan 8.360 nan 0.000 0.452 124 Q N 0.208 119.966 119.800 -0.070 0.000 2.123 124 Q HA -0.138 4.200 4.340 -0.002 0.000 0.199 124 Q C 2.236 178.188 176.000 -0.079 0.000 0.966 124 Q CA 0.785 56.539 55.803 -0.082 0.000 0.845 124 Q CB 0.063 28.732 28.738 -0.115 0.000 0.907 124 Q HN 0.306 nan 8.270 nan 0.000 0.439 125 L N 0.424 121.599 121.223 -0.079 0.000 2.083 125 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 125 L C 2.672 179.528 176.870 -0.023 0.000 1.083 125 L CA 1.657 56.465 54.840 -0.054 0.000 0.752 125 L CB -0.641 41.398 42.059 -0.032 0.000 0.899 125 L HN 0.411 nan 8.230 nan 0.000 0.433 126 T N -5.040 109.501 114.554 -0.021 0.000 2.962 126 T HA -0.086 4.262 4.350 -0.002 0.000 0.270 126 T C 1.663 176.354 174.700 -0.015 0.000 1.088 126 T CA 1.211 63.304 62.100 -0.012 0.000 1.127 126 T CB -0.191 68.670 68.868 -0.011 0.000 0.883 126 T HN 0.147 nan 8.240 nan 0.000 0.493 127 S N 0.380 116.065 115.700 -0.024 0.000 2.605 127 S HA 0.464 4.932 4.470 -0.002 0.000 0.217 127 S C 1.650 176.235 174.600 -0.024 0.000 0.958 127 S CA 0.158 58.343 58.200 -0.025 0.000 0.919 127 S CB -0.179 63.002 63.200 -0.032 0.000 0.780 127 S HN 0.979 nan 8.310 nan 0.000 0.507 128 G N 1.029 109.816 108.800 -0.021 0.000 2.143 128 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.249 128 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.249 128 G C 0.203 175.086 174.900 -0.029 0.000 0.981 128 G CA -0.163 44.928 45.100 -0.016 0.000 0.665 128 G HN 0.820 nan 8.290 nan 0.000 0.528 129 G N -1.357 107.410 108.800 -0.055 0.000 2.511 129 G HA2 0.859 4.818 3.960 -0.002 0.000 0.318 129 G HA3 0.859 4.818 3.960 -0.002 0.000 0.318 129 G C -0.258 174.556 174.900 -0.144 0.000 1.210 129 G CA -0.139 44.911 45.100 -0.082 0.000 0.969 129 G HN 1.687 nan 8.290 nan 0.000 0.484 130 A N 0.745 123.451 122.820 -0.190 0.000 3.158 130 A HA 0.625 4.944 4.320 -0.002 0.000 0.302 130 A C -0.105 177.271 177.584 -0.346 0.000 1.162 130 A CA -0.424 51.399 52.037 -0.357 0.000 0.824 130 A CB 0.360 19.078 19.000 -0.469 0.000 1.322 130 A HN 0.655 nan 8.150 nan 0.000 0.510 131 S N 0.612 116.142 115.700 -0.284 0.000 2.475 131 S HA 0.515 4.984 4.470 -0.002 0.000 0.281 131 S C 0.156 174.593 174.600 -0.272 0.000 1.198 131 S CA -0.425 57.622 58.200 -0.256 0.000 1.063 131 S CB 1.404 64.492 63.200 -0.187 0.000 0.972 131 S HN 0.534 nan 8.310 nan 0.000 0.486 132 V N 4.208 123.946 119.914 -0.294 0.000 2.394 132 V HA 0.419 4.538 4.120 -0.002 0.000 0.282 132 V C -0.061 175.992 176.094 -0.069 0.000 1.031 132 V CA -0.661 61.537 62.300 -0.170 0.000 0.881 132 V CB 1.320 33.034 31.823 -0.181 0.000 0.982 132 V HN 0.663 nan 8.190 nan 0.000 0.451 133 V N 3.755 123.712 119.914 0.073 0.000 2.581 133 V HA 0.485 4.603 4.120 -0.002 0.000 0.303 133 V C -0.201 176.006 176.094 0.189 0.000 1.041 133 V CA -0.474 61.857 62.300 0.051 0.000 0.907 133 V CB 1.840 33.519 31.823 -0.238 0.000 0.994 133 V HN 1.006 nan 8.190 nan 0.000 0.442 134 c N 5.850 124.529 118.600 0.131 0.000 2.397 134 c HA 0.748 5.316 4.570 -0.002 0.000 0.325 134 c C -0.977 173.111 174.090 -0.003 0.000 1.201 134 c CA -0.631 55.734 56.329 0.060 0.000 1.377 134 c CB 0.017 42.515 42.510 -0.021 0.000 2.038 134 c HN 0.675 nan 8.230 nan 0.000 0.457 135 F N 5.640 125.715 119.950 0.209 0.000 2.436 135 F HA 0.695 5.221 4.527 -0.002 0.000 0.340 135 F C -0.101 175.767 175.800 0.113 0.000 1.113 135 F CA -1.020 57.078 58.000 0.163 0.000 1.022 135 F CB 1.477 40.604 39.000 0.212 0.000 1.128 135 F HN 0.267 nan 8.300 nan 0.000 0.466 136 L N 4.107 125.525 121.223 0.326 0.000 2.366 136 L HA 0.371 4.710 4.340 -0.002 0.000 0.266 136 L C -0.499 176.604 176.870 0.389 0.000 1.010 136 L CA -0.118 54.867 54.840 0.242 0.000 0.879 136 L CB 0.737 42.857 42.059 0.103 0.000 1.228 136 L HN 0.530 nan 8.230 nan 0.000 0.439 137 N N 2.630 121.508 118.700 0.296 0.000 2.417 137 N HA 0.379 5.118 4.740 -0.002 0.000 0.300 137 N C -0.498 175.123 175.510 0.184 0.000 1.102 137 N CA -0.841 52.337 53.050 0.213 0.000 0.886 137 N CB 0.895 39.440 38.487 0.097 0.000 1.203 137 N HN 0.460 nan 8.380 nan 0.000 0.496 138 N N 1.175 119.895 118.700 0.033 0.000 2.696 138 N HA -0.192 4.547 4.740 -0.002 0.000 0.256 138 N C -1.225 174.326 175.510 0.067 0.000 1.031 138 N CA 0.978 54.016 53.050 -0.019 0.000 0.730 138 N CB -1.372 37.122 38.487 0.011 0.000 0.894 138 N HN 0.398 nan 8.380 nan 0.000 0.544 139 F N -1.282 118.722 119.950 0.091 0.000 2.557 139 F HA 0.846 5.371 4.527 -0.002 0.000 0.336 139 F C -0.261 175.700 175.800 0.269 0.000 1.058 139 F CA -1.431 56.598 58.000 0.048 0.000 0.988 139 F CB 1.141 39.994 39.000 -0.244 0.000 1.275 139 F HN 0.034 nan 8.300 nan 0.000 0.488 140 Y N 1.511 122.075 120.300 0.440 0.000 2.474 140 Y HA 0.439 4.987 4.550 -0.002 0.000 0.326 140 Y C -2.987 173.223 175.900 0.517 0.000 1.160 140 Y CA -2.252 56.117 58.100 0.448 0.000 1.056 140 Y CB 2.178 40.797 38.460 0.265 0.000 1.330 140 Y HN 0.560 nan 8.280 nan 0.000 0.447 141 P HA 0.007 nan 4.420 nan 0.000 0.274 141 P C -0.175 177.045 177.300 -0.134 0.000 1.260 141 P CA 0.172 62.790 63.100 -0.803 0.000 0.793 141 P CB 0.820 32.174 31.700 -0.577 0.000 1.048 142 Q N -0.630 118.864 119.800 -0.510 0.000 2.291 142 Q HA -0.069 4.270 4.340 -0.002 0.000 0.206 142 Q C -0.127 175.846 176.000 -0.045 0.000 0.976 142 Q CA 1.061 56.488 55.803 -0.626 0.000 0.875 142 Q CB -0.338 27.531 28.738 -1.449 0.000 0.927 142 Q HN 0.376 nan 8.270 nan 0.000 0.450 143 D N 1.203 121.565 120.400 -0.064 0.000 2.304 143 D HA 0.436 5.075 4.640 -0.002 0.000 0.250 143 D C -0.674 175.658 176.300 0.052 0.000 1.107 143 D CA 0.027 54.011 54.000 -0.027 0.000 0.885 143 D CB 1.701 42.437 40.800 -0.107 0.000 1.192 143 D HN 0.237 nan 8.370 nan 0.000 0.436 144 I N 0.090 120.680 120.570 0.033 0.000 2.918 144 I HA 0.197 4.366 4.170 -0.002 0.000 0.301 144 I C -1.303 174.828 176.117 0.023 0.000 1.312 144 I CA -0.251 61.032 61.300 -0.029 0.000 1.007 144 I CB 2.432 40.221 38.000 -0.351 0.000 1.281 144 I HN 0.157 nan 8.210 nan 0.000 0.440 145 T N 4.974 119.523 114.554 -0.009 0.000 2.841 145 T HA 0.629 4.978 4.350 -0.002 0.000 0.283 145 T C -1.167 173.520 174.700 -0.022 0.000 1.000 145 T CA -0.464 61.648 62.100 0.019 0.000 0.977 145 T CB 1.958 70.828 68.868 0.002 0.000 0.979 145 T HN 0.265 nan 8.240 nan 0.000 0.446 146 V N 2.312 122.224 119.914 -0.004 0.000 2.487 146 V HA 0.716 4.834 4.120 -0.002 0.000 0.298 146 V C -0.222 175.821 176.094 -0.086 0.000 1.028 146 V CA -0.667 61.576 62.300 -0.096 0.000 0.860 146 V CB 1.901 33.654 31.823 -0.117 0.000 0.991 146 V HN 0.895 nan 8.190 nan 0.000 0.427 147 S N 4.061 119.666 115.700 -0.158 0.000 2.502 147 S HA 0.671 5.140 4.470 -0.002 0.000 0.304 147 S C -1.470 173.041 174.600 -0.148 0.000 1.097 147 S CA -0.501 57.655 58.200 -0.074 0.000 1.045 147 S CB 0.817 63.995 63.200 -0.036 0.000 1.019 147 S HN 0.571 nan 8.310 nan 0.000 0.481 148 W N 3.489 124.792 121.300 0.005 0.000 2.417 148 W HA 0.540 5.199 4.660 -0.002 0.000 0.317 148 W C 0.200 176.706 176.519 -0.021 0.000 1.121 148 W CA -0.646 56.702 57.345 0.006 0.000 1.208 148 W CB 1.199 30.674 29.460 0.026 0.000 1.253 148 W HN 0.400 nan 8.180 nan 0.000 0.533 149 K N 4.418 124.958 120.400 0.233 0.000 2.502 149 K HA 0.454 4.772 4.320 -0.002 0.000 0.254 149 K C -0.934 175.656 176.600 -0.016 0.000 0.947 149 K CA -0.688 55.638 56.287 0.065 0.000 0.834 149 K CB 1.635 34.130 32.500 -0.008 0.000 1.112 149 K HN 0.363 nan 8.250 nan 0.000 0.427 150 I N 3.584 124.072 120.570 -0.137 0.000 2.347 150 I HA 0.086 4.254 4.170 -0.002 0.000 0.283 150 I C -0.467 175.417 176.117 -0.388 0.000 1.058 150 I CA -0.235 60.826 61.300 -0.398 0.000 1.202 150 I CB 0.731 38.451 38.000 -0.466 0.000 1.386 150 I HN 0.672 nan 8.210 nan 0.000 0.475 151 D N 5.529 125.720 120.400 -0.349 0.000 2.716 151 D HA -0.174 4.465 4.640 -0.002 0.000 0.239 151 D C 1.138 177.352 176.300 -0.144 0.000 1.125 151 D CA 1.365 55.235 54.000 -0.216 0.000 0.681 151 D CB -0.759 39.948 40.800 -0.156 0.000 1.070 151 D HN 1.072 nan 8.370 nan 0.000 0.432 152 G N -0.609 108.116 108.800 -0.126 0.000 2.550 152 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.233 152 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.233 152 G C 0.590 175.448 174.900 -0.070 0.000 1.170 152 G CA 0.695 45.746 45.100 -0.082 0.000 0.693 152 G HN 1.408 nan 8.290 nan 0.000 0.512 153 A N 1.073 123.841 122.820 -0.086 0.000 2.454 153 A HA 0.560 4.879 4.320 -0.002 0.000 0.260 153 A C 0.489 178.042 177.584 -0.051 0.000 1.106 153 A CA 0.916 52.913 52.037 -0.066 0.000 0.780 153 A CB 0.279 19.232 19.000 -0.078 0.000 1.044 153 A HN 0.847 nan 8.150 nan 0.000 0.498 154 E N 1.269 121.459 120.200 -0.016 0.000 2.392 154 E HA 0.303 4.651 4.350 -0.002 0.000 0.264 154 E C -0.077 176.540 176.600 0.028 0.000 1.024 154 E CA -0.334 56.078 56.400 0.020 0.000 0.903 154 E CB 0.476 30.191 29.700 0.025 0.000 0.963 154 E HN 0.558 nan 8.360 nan 0.000 0.432 155 R N 2.202 122.747 120.500 0.076 0.000 2.670 155 R HA 0.341 4.680 4.340 -0.002 0.000 0.289 155 R C -0.788 175.572 176.300 0.100 0.000 0.965 155 R CA -0.285 55.853 56.100 0.062 0.000 0.899 155 R CB 1.660 31.986 30.300 0.043 0.000 1.173 155 R HN 0.491 nan 8.270 nan 0.000 0.456 156 S N 0.170 115.910 115.700 0.066 0.000 2.727 156 S HA 0.214 4.683 4.470 -0.002 0.000 0.249 156 S C -0.132 174.500 174.600 0.055 0.000 1.079 156 S CA -0.195 58.053 58.200 0.080 0.000 0.912 156 S CB 0.492 63.733 63.200 0.068 0.000 0.861 156 S HN 0.524 nan 8.310 nan 0.000 0.484 157 S N 0.665 116.383 115.700 0.029 0.000 2.580 157 S HA 0.486 4.954 4.470 -0.002 0.000 0.274 157 S C 1.064 175.659 174.600 -0.010 0.000 1.329 157 S CA 0.570 58.779 58.200 0.016 0.000 1.036 157 S CB 0.910 64.118 63.200 0.013 0.000 0.919 157 S HN 0.797 nan 8.310 nan 0.000 0.515 158 G N 1.388 110.180 108.800 -0.014 0.000 2.147 158 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.244 158 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.244 158 G C -0.141 174.711 174.900 -0.080 0.000 1.005 158 G CA 0.064 45.136 45.100 -0.046 0.000 0.713 158 G HN 0.694 nan 8.290 nan 0.000 0.515 159 V N 1.346 121.239 119.914 -0.034 0.000 2.398 159 V HA 0.623 4.741 4.120 -0.002 0.000 0.286 159 V C 0.571 176.674 176.094 0.015 0.000 1.026 159 V CA -0.672 61.615 62.300 -0.022 0.000 0.868 159 V CB 1.636 33.511 31.823 0.087 0.000 0.982 159 V HN 0.316 nan 8.190 nan 0.000 0.443 160 L N 5.405 126.625 121.223 -0.006 0.000 2.287 160 L HA 0.618 4.957 4.340 -0.002 0.000 0.287 160 L C -0.400 176.447 176.870 -0.038 0.000 1.022 160 L CA -0.483 54.352 54.840 -0.009 0.000 0.814 160 L CB 1.406 43.450 42.059 -0.025 0.000 1.217 160 L HN 0.532 nan 8.230 nan 0.000 0.420 161 N N 1.517 120.157 118.700 -0.100 0.000 2.321 161 N HA 0.532 5.270 4.740 -0.002 0.000 0.299 161 N C -1.114 174.045 175.510 -0.584 0.000 1.048 161 N CA -0.341 52.482 53.050 -0.379 0.000 0.836 161 N CB 2.362 40.577 38.487 -0.454 0.000 1.269 161 N HN 0.482 nan 8.380 nan 0.000 0.486 162 S N 1.253 116.511 115.700 -0.735 0.000 2.540 162 S HA 0.703 5.171 4.470 -0.002 0.000 0.275 162 S C -1.828 172.483 174.600 -0.482 0.000 1.123 162 S CA -0.693 57.255 58.200 -0.420 0.000 0.907 162 S CB 0.778 63.916 63.200 -0.103 0.000 1.081 162 S HN 0.411 nan 8.310 nan 0.000 0.476 163 W N 2.917 124.300 121.300 0.139 0.000 2.883 163 W HA 0.339 4.997 4.660 -0.002 0.000 0.335 163 W C 0.221 176.815 176.519 0.126 0.000 1.083 163 W CA -0.800 56.640 57.345 0.158 0.000 1.233 163 W CB 1.565 31.125 29.460 0.167 0.000 1.412 163 W HN 0.784 nan 8.180 nan 0.000 0.490 164 T N -1.276 113.464 114.554 0.309 0.000 2.849 164 T HA 0.233 4.582 4.350 -0.002 0.000 0.284 164 T C 0.107 174.934 174.700 0.211 0.000 1.004 164 T CA -0.531 61.680 62.100 0.185 0.000 1.021 164 T CB 1.632 70.546 68.868 0.077 0.000 1.013 164 T HN 0.192 nan 8.240 nan 0.000 0.527 165 D N 0.400 120.874 120.400 0.123 0.000 2.411 165 D HA 0.114 4.753 4.640 -0.002 0.000 0.251 165 D C 0.313 176.579 176.300 -0.057 0.000 1.201 165 D CA -0.327 53.737 54.000 0.105 0.000 0.996 165 D CB 0.580 41.422 40.800 0.070 0.000 1.101 165 D HN 0.661 nan 8.370 nan 0.000 0.504 166 Q N 0.774 120.465 119.800 -0.181 0.000 2.300 166 Q HA -0.031 4.308 4.340 -0.002 0.000 0.280 166 Q C -0.692 175.130 176.000 -0.297 0.000 1.033 166 Q CA -0.035 55.425 55.803 -0.571 0.000 0.903 166 Q CB 0.519 28.953 28.738 -0.507 0.000 1.195 166 Q HN 0.257 nan 8.270 nan 0.000 0.386 167 D N 1.035 121.244 120.400 -0.319 0.000 2.455 167 D HA -0.050 4.589 4.640 -0.002 0.000 0.241 167 D C 0.791 177.015 176.300 -0.127 0.000 1.138 167 D CA 0.509 54.402 54.000 -0.177 0.000 0.877 167 D CB 0.866 41.568 40.800 -0.163 0.000 1.187 167 D HN 0.569 nan 8.370 nan 0.000 0.451 168 S N 1.184 116.839 115.700 -0.074 0.000 2.522 168 S HA -0.045 4.423 4.470 -0.002 0.000 0.227 168 S C 1.409 175.986 174.600 -0.039 0.000 0.986 168 S CA 0.441 58.616 58.200 -0.041 0.000 0.929 168 S CB 0.257 63.450 63.200 -0.011 0.000 0.769 168 S HN 0.301 nan 8.310 nan 0.000 0.529 169 S N 2.030 117.699 115.700 -0.051 0.000 2.510 169 S HA 0.073 4.541 4.470 -0.002 0.000 0.230 169 S C 1.202 175.767 174.600 -0.058 0.000 1.066 169 S CA 0.609 58.782 58.200 -0.044 0.000 0.941 169 S CB -0.093 63.084 63.200 -0.038 0.000 0.829 169 S HN 0.855 nan 8.310 nan 0.000 0.530 170 D N 0.323 120.678 120.400 -0.074 0.000 2.433 170 D HA 0.229 4.868 4.640 -0.002 0.000 0.211 170 D C 0.177 176.409 176.300 -0.113 0.000 1.114 170 D CA 0.320 54.271 54.000 -0.081 0.000 0.837 170 D CB -0.198 40.564 40.800 -0.064 0.000 0.984 170 D HN 0.048 nan 8.370 nan 0.000 0.505 171 S N -0.861 114.756 115.700 -0.139 0.000 3.445 171 S HA -0.202 4.266 4.470 -0.002 0.000 0.319 171 S C 0.658 175.143 174.600 -0.193 0.000 1.209 171 S CA 1.127 59.219 58.200 -0.180 0.000 0.934 171 S CB -2.762 60.332 63.200 -0.176 0.000 0.999 171 S HN 0.841 nan 8.310 nan 0.000 0.582 172 T N -1.480 112.956 114.554 -0.195 0.000 2.862 172 T HA 0.736 5.085 4.350 -0.002 0.000 0.276 172 T C -0.255 174.173 174.700 -0.454 0.000 0.974 172 T CA -0.586 61.425 62.100 -0.149 0.000 0.966 172 T CB 0.914 69.728 68.868 -0.088 0.000 1.072 172 T HN 0.192 nan 8.240 nan 0.000 0.538 173 Y N -0.952 119.107 120.300 -0.402 0.000 2.562 173 Y HA 0.655 5.204 4.550 -0.002 0.000 0.343 173 Y C 0.376 175.740 175.900 -0.893 0.000 1.025 173 Y CA -0.818 56.935 58.100 -0.579 0.000 1.082 173 Y CB 2.756 40.825 38.460 -0.651 0.000 1.264 173 Y HN 0.773 nan 8.280 nan 0.000 0.478 174 S N 2.538 118.096 115.700 -0.236 0.000 2.564 174 S HA 0.698 5.167 4.470 -0.002 0.000 0.274 174 S C -1.398 173.369 174.600 0.278 0.000 1.124 174 S CA -0.884 57.319 58.200 0.005 0.000 0.869 174 S CB 1.970 65.169 63.200 -0.002 0.000 1.105 174 S HN 0.651 nan 8.310 nan 0.000 0.472 175 M N 1.938 121.765 119.600 0.379 0.000 2.484 175 M HA 0.613 5.092 4.480 -0.002 0.000 0.289 175 M C -1.564 174.830 176.300 0.157 0.000 1.206 175 M CA -0.354 55.061 55.300 0.191 0.000 0.892 175 M CB 2.122 34.846 32.600 0.206 0.000 1.712 175 M HN 0.620 nan 8.290 nan 0.000 0.462 176 S N 1.910 117.622 115.700 0.020 0.000 2.473 176 S HA 0.689 5.158 4.470 -0.002 0.000 0.307 176 S C -1.382 173.203 174.600 -0.025 0.000 1.094 176 S CA -0.413 57.876 58.200 0.148 0.000 1.070 176 S CB 1.608 64.942 63.200 0.225 0.000 1.019 176 S HN 0.708 nan 8.310 nan 0.000 0.480 177 S N 3.232 118.968 115.700 0.061 0.000 2.647 177 S HA 0.641 5.110 4.470 -0.002 0.000 0.300 177 S C -1.101 173.662 174.600 0.272 0.000 1.129 177 S CA -0.425 57.862 58.200 0.146 0.000 1.029 177 S CB 1.153 64.485 63.200 0.221 0.000 1.007 177 S HN 0.733 nan 8.310 nan 0.000 0.484 178 T N 5.125 119.756 114.554 0.128 0.000 2.786 178 T HA 0.425 4.773 4.350 -0.002 0.000 0.283 178 T C -0.789 173.783 174.700 -0.213 0.000 0.992 178 T CA -0.420 61.669 62.100 -0.017 0.000 0.954 178 T CB 1.037 69.862 68.868 -0.071 0.000 0.934 178 T HN 0.546 nan 8.240 nan 0.000 0.440 179 L N 5.043 125.914 121.223 -0.587 0.000 2.260 179 L HA 0.540 4.879 4.340 -0.002 0.000 0.289 179 L C 0.369 176.982 176.870 -0.428 0.000 1.057 179 L CA -0.067 54.305 54.840 -0.780 0.000 0.811 179 L CB 0.467 41.623 42.059 -1.507 0.000 1.184 179 L HN 0.737 nan 8.230 nan 0.000 0.429 180 T N 4.255 118.649 114.554 -0.266 0.000 2.767 180 T HA 0.721 5.070 4.350 -0.002 0.000 0.284 180 T C -0.188 174.435 174.700 -0.129 0.000 0.973 180 T CA -0.646 61.346 62.100 -0.181 0.000 0.996 180 T CB 0.704 69.498 68.868 -0.122 0.000 0.927 180 T HN 0.528 nan 8.240 nan 0.000 0.456 181 L N 2.277 123.433 121.223 -0.111 0.000 2.303 181 L HA 0.706 5.045 4.340 -0.002 0.000 0.256 181 L C 0.769 177.624 176.870 -0.025 0.000 1.034 181 L CA -1.389 53.430 54.840 -0.035 0.000 0.832 181 L CB 2.447 44.525 42.059 0.032 0.000 1.403 181 L HN 0.871 nan 8.230 nan 0.000 0.419 182 T N -3.400 111.166 114.554 0.020 0.000 2.899 182 T HA 0.200 4.549 4.350 -0.002 0.000 0.284 182 T C 0.743 175.475 174.700 0.052 0.000 1.004 182 T CA -0.634 61.477 62.100 0.018 0.000 1.043 182 T CB 1.663 70.547 68.868 0.027 0.000 1.013 182 T HN 0.697 nan 8.240 nan 0.000 0.518 183 K N 0.461 120.884 120.400 0.039 0.000 2.103 183 K HA -0.184 4.134 4.320 -0.002 0.000 0.207 183 K C 1.460 178.147 176.600 0.145 0.000 1.048 183 K CA 1.769 58.109 56.287 0.090 0.000 0.930 183 K CB -0.261 32.271 32.500 0.053 0.000 0.716 183 K HN 0.633 nan 8.250 nan 0.000 0.444 184 D N 0.958 121.410 120.400 0.088 0.000 2.087 184 D HA -0.178 4.460 4.640 -0.002 0.000 0.192 184 D C 1.790 178.142 176.300 0.086 0.000 0.993 184 D CA 1.461 55.503 54.000 0.069 0.000 0.828 184 D CB -0.212 40.612 40.800 0.040 0.000 0.968 184 D HN 0.397 nan 8.370 nan 0.000 0.448 185 E N -0.118 120.147 120.200 0.108 0.000 2.070 185 E HA -0.244 4.104 4.350 -0.002 0.000 0.197 185 E C 2.141 178.886 176.600 0.241 0.000 1.004 185 E CA 0.967 57.457 56.400 0.150 0.000 0.805 185 E CB -0.376 29.421 29.700 0.161 0.000 0.744 185 E HN 0.337 nan 8.360 nan 0.000 0.451 186 Y N 1.937 122.310 120.300 0.122 0.000 2.151 186 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 186 Y C 1.556 177.574 175.900 0.198 0.000 1.166 186 Y CA 1.790 59.989 58.100 0.165 0.000 1.163 186 Y CB -0.011 38.462 38.460 0.022 0.000 0.974 186 Y HN -0.004 nan 8.280 nan 0.000 0.511 187 E N -0.567 119.645 120.200 0.021 0.000 2.502 187 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 187 E C 1.752 178.275 176.600 -0.127 0.000 1.062 187 E CA -0.011 56.329 56.400 -0.100 0.000 0.867 187 E CB 0.067 29.760 29.700 -0.011 0.000 0.888 187 E HN 0.505 nan 8.360 nan 0.000 0.510 188 R N -0.087 120.303 120.500 -0.184 0.000 2.246 188 R HA 0.095 4.434 4.340 -0.002 0.000 0.199 188 R C 0.674 176.618 176.300 -0.593 0.000 0.984 188 R CA 0.487 56.354 56.100 -0.388 0.000 1.015 188 R CB 0.307 30.302 30.300 -0.508 0.000 0.930 188 R HN 0.159 nan 8.270 nan 0.000 0.475 189 H N -2.180 116.846 119.070 -0.073 0.000 2.824 189 H HA 0.296 4.851 4.556 -0.002 0.000 0.345 189 H C 0.222 175.444 175.328 -0.177 0.000 1.252 189 H CA -0.629 55.328 56.048 -0.151 0.000 1.246 189 H CB 2.051 31.671 29.762 -0.236 0.000 1.908 189 H HN -0.192 nan 8.280 nan 0.000 0.601 190 S N -0.490 115.141 115.700 -0.115 0.000 2.882 190 S HA 0.043 4.511 4.470 -0.002 0.000 0.258 190 S C 0.346 174.826 174.600 -0.201 0.000 1.081 190 S CA 0.072 58.209 58.200 -0.105 0.000 0.886 190 S CB 0.369 63.530 63.200 -0.066 0.000 0.855 190 S HN 0.469 nan 8.310 nan 0.000 0.467 191 S N 1.066 116.549 115.700 -0.362 0.000 2.429 191 S HA 0.652 5.121 4.470 -0.002 0.000 0.302 191 S C -1.728 172.482 174.600 -0.650 0.000 1.115 191 S CA -0.377 57.595 58.200 -0.379 0.000 1.095 191 S CB 0.224 63.286 63.200 -0.230 0.000 0.987 191 S HN 0.393 nan 8.310 nan 0.000 0.474 192 Y N 2.605 122.646 120.300 -0.431 0.000 2.341 192 Y HA 0.438 4.987 4.550 -0.002 0.000 0.338 192 Y C 0.597 176.391 175.900 -0.178 0.000 0.965 192 Y CA -0.618 57.299 58.100 -0.306 0.000 1.108 192 Y CB 2.162 40.346 38.460 -0.461 0.000 1.180 192 Y HN 0.455 nan 8.280 nan 0.000 0.458 193 T N 2.481 117.117 114.554 0.136 0.000 2.848 193 T HA 0.279 4.627 4.350 -0.002 0.000 0.285 193 T C -1.287 173.367 174.700 -0.077 0.000 0.995 193 T CA -0.586 61.538 62.100 0.039 0.000 0.970 193 T CB 1.112 69.957 68.868 -0.037 0.000 0.976 193 T HN 0.732 nan 8.240 nan 0.000 0.441 194 c N 3.994 122.425 118.600 -0.283 0.000 2.251 194 c HA 0.574 5.143 4.570 -0.002 0.000 0.323 194 c C 0.109 173.966 174.090 -0.388 0.000 1.241 194 c CA -0.484 55.430 56.329 -0.691 0.000 1.601 194 c CB -1.008 41.092 42.510 -0.683 0.000 2.251 194 c HN 0.994 nan 8.230 nan 0.000 0.488 195 E N 4.028 124.006 120.200 -0.369 0.000 2.145 195 E HA 0.656 5.004 4.350 -0.002 0.000 0.270 195 E C -0.725 175.754 176.600 -0.201 0.000 0.906 195 E CA -0.240 56.030 56.400 -0.215 0.000 0.761 195 E CB 1.495 31.107 29.700 -0.148 0.000 1.116 195 E HN 0.880 nan 8.360 nan 0.000 0.408 196 A N 3.578 126.305 122.820 -0.153 0.000 2.331 196 A HA 0.534 4.853 4.320 -0.002 0.000 0.320 196 A C -0.580 176.954 177.584 -0.083 0.000 1.138 196 A CA -0.597 51.361 52.037 -0.132 0.000 0.790 196 A CB 1.633 20.543 19.000 -0.150 0.000 1.206 196 A HN 0.549 nan 8.150 nan 0.000 0.470 197 T N 3.031 117.546 114.554 -0.065 0.000 2.779 197 T HA 0.545 4.894 4.350 -0.002 0.000 0.280 197 T C -0.601 174.097 174.700 -0.003 0.000 0.987 197 T CA -0.098 61.981 62.100 -0.035 0.000 0.966 197 T CB 0.374 69.218 68.868 -0.039 0.000 0.933 197 T HN 0.713 nan 8.240 nan 0.000 0.442 198 H N 1.921 120.924 119.070 -0.112 0.000 2.961 198 H HA 0.250 4.805 4.556 -0.002 0.000 0.371 198 H C 0.725 176.010 175.328 -0.072 0.000 1.190 198 H CA -0.819 55.153 56.048 -0.126 0.000 1.138 198 H CB 1.867 31.528 29.762 -0.168 0.000 1.816 198 H HN 0.562 nan 8.280 nan 0.000 0.551 199 K N 0.372 120.399 120.400 -0.622 0.000 2.152 199 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 199 K C 1.421 177.931 176.600 -0.151 0.000 1.048 199 K CA 2.371 58.451 56.287 -0.345 0.000 0.933 199 K CB -0.534 31.740 32.500 -0.377 0.000 0.721 199 K HN 0.528 nan 8.250 nan 0.000 0.447 200 T N -2.769 111.766 114.554 -0.031 0.000 2.977 200 T HA -0.044 4.305 4.350 -0.002 0.000 0.271 200 T C 0.820 175.566 174.700 0.076 0.000 1.105 200 T CA 0.611 62.783 62.100 0.120 0.000 1.116 200 T CB -0.152 68.886 68.868 0.284 0.000 0.878 200 T HN 0.186 nan 8.240 nan 0.000 0.509 201 S N 0.304 116.034 115.700 0.050 0.000 2.521 201 S HA 0.465 4.933 4.470 -0.002 0.000 0.295 201 S C 1.195 175.796 174.600 0.001 0.000 1.098 201 S CA -0.337 57.879 58.200 0.027 0.000 0.999 201 S CB 1.752 64.971 63.200 0.030 0.000 1.034 201 S HN 0.429 nan 8.310 nan 0.000 0.483 202 T N 1.507 116.060 114.554 -0.002 0.000 2.777 202 T HA 0.017 4.366 4.350 -0.002 0.000 0.266 202 T C 1.046 175.739 174.700 -0.013 0.000 1.040 202 T CA 1.050 63.144 62.100 -0.011 0.000 1.141 202 T CB -0.529 68.334 68.868 -0.008 0.000 0.868 202 T HN 0.703 nan 8.240 nan 0.000 0.444 203 S N 1.840 117.534 115.700 -0.010 0.000 2.651 203 S HA 0.614 5.083 4.470 -0.002 0.000 0.291 203 S C -3.104 171.485 174.600 -0.017 0.000 1.141 203 S CA -1.884 56.307 58.200 -0.014 0.000 1.027 203 S CB 1.231 64.424 63.200 -0.013 0.000 1.043 203 S HN 0.030 nan 8.310 nan 0.000 0.530 204 P HA 0.216 nan 4.420 nan 0.000 0.269 204 P C -0.744 176.534 177.300 -0.037 0.000 1.209 204 P CA -0.341 62.737 63.100 -0.037 0.000 0.776 204 P CB 0.229 31.901 31.700 -0.046 0.000 0.876 205 I N 2.723 123.266 120.570 -0.045 0.000 2.301 205 I HA 0.140 4.309 4.170 -0.002 0.000 0.292 205 I C 0.481 176.558 176.117 -0.066 0.000 1.046 205 I CA 0.384 61.658 61.300 -0.044 0.000 1.282 205 I CB -0.123 37.850 38.000 -0.045 0.000 1.409 205 I HN 0.200 nan 8.210 nan 0.000 0.484 206 T N 7.213 121.734 114.554 -0.055 0.000 2.829 206 T HA 0.469 4.818 4.350 -0.002 0.000 0.282 206 T C 0.134 174.803 174.700 -0.052 0.000 0.990 206 T CA -0.745 61.316 62.100 -0.065 0.000 1.028 206 T CB 1.551 70.387 68.868 -0.053 0.000 0.951 206 T HN 0.285 nan 8.240 nan 0.000 0.460 207 K N 2.373 122.735 120.400 -0.063 0.000 2.482 207 K HA 0.690 5.009 4.320 -0.002 0.000 0.251 207 K C -0.716 175.884 176.600 0.000 0.000 0.936 207 K CA -0.692 55.577 56.287 -0.030 0.000 0.791 207 K CB 2.198 34.670 32.500 -0.046 0.000 1.213 207 K HN 0.836 nan 8.250 nan 0.000 0.428 208 S N 1.164 116.895 115.700 0.051 0.000 2.625 208 S HA 0.851 5.319 4.470 -0.002 0.000 0.271 208 S C -1.017 173.686 174.600 0.171 0.000 1.161 208 S CA -0.886 57.354 58.200 0.068 0.000 0.820 208 S CB 1.481 64.666 63.200 -0.025 0.000 1.137 208 S HN 0.513 nan 8.310 nan 0.000 0.470 209 F N -1.106 118.913 119.950 0.115 0.000 2.741 209 F HA 0.735 5.261 4.527 -0.002 0.000 0.313 209 F C -1.732 174.164 175.800 0.160 0.000 1.153 209 F CA -1.023 57.043 58.000 0.109 0.000 0.931 209 F CB 0.909 39.969 39.000 0.102 0.000 1.335 209 F HN 0.555 nan 8.300 nan 0.000 0.460 210 N N 1.585 120.450 118.700 0.275 0.000 2.372 210 N HA 0.299 5.038 4.740 -0.002 0.000 0.285 210 N C 0.508 176.234 175.510 0.361 0.000 1.008 210 N CA -0.669 52.480 53.050 0.165 0.000 0.880 210 N CB 2.528 41.070 38.487 0.092 0.000 1.239 210 N HN 0.890 nan 8.380 nan 0.000 0.484 211 R N 2.047 122.731 120.500 0.307 0.000 2.117 211 R HA -0.095 4.243 4.340 -0.002 0.000 0.243 211 R C 1.036 177.438 176.300 0.171 0.000 1.143 211 R CA 1.621 57.888 56.100 0.279 0.000 0.968 211 R CB -0.256 30.032 30.300 -0.021 0.000 0.863 211 R HN 0.591 nan 8.270 nan 0.000 0.444 212 G N 0.461 109.325 108.800 0.107 0.000 3.574 212 G HA2 0.140 4.098 3.960 -0.002 0.000 0.262 212 G HA3 0.140 4.098 3.960 -0.002 0.000 0.262 212 G C -0.864 174.088 174.900 0.086 0.000 1.231 212 G CA -0.203 44.942 45.100 0.074 0.000 1.608 212 G HN 0.397 nan 8.290 nan 0.000 0.628 213 E N 0.000 120.272 120.200 0.120 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.462 56.400 0.104 0.000 0.976 213 E CB 0.000 29.768 29.700 0.114 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440