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 1zso_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHXXKNTVV RIKAELENVK RLFCDDEYLW IFNIRDSTSS LTRDNIQFRK DATA SEQUENCE TDILEIPNSR GTANFXIKWT EYPKYSTINF VNTKNSCSYE EVNNNEWRDF DATA SEQUENCE ASFECRGIEL IDFFPSNNFI VEDTKGKLYY DVNLSDQNWC DYNEEHEXCV DATA SEQUENCE GIYNLEYEVN 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 174.995 175.328 -0.555 0.000 0.993 -3 H CA 0.000 55.853 56.048 -0.325 0.000 1.023 -3 H CB 0.000 29.518 29.762 -0.406 0.000 1.292 -2 H N -0.196 118.918 119.070 0.074 0.000 2.985 -2 H HA 0.370 4.925 4.556 -0.000 0.000 0.360 -2 H C -0.569 174.789 175.328 0.050 0.000 1.221 -2 H CA -0.674 55.392 56.048 0.030 0.000 1.121 -2 H CB 1.737 31.553 29.762 0.089 0.000 1.854 -2 H HN 0.115 nan 8.280 nan 0.000 0.551 3 N N 1.841 120.539 118.700 -0.004 0.000 2.419 3 N HA 0.462 5.202 4.740 -0.000 0.000 0.264 3 N C -1.010 174.498 175.510 -0.002 0.000 1.031 3 N CA 0.218 53.260 53.050 -0.014 0.000 0.951 3 N CB 1.347 39.814 38.487 -0.034 0.000 1.101 3 N HN 0.636 nan 8.380 nan 0.000 0.488 4 T N 2.338 116.904 114.554 0.020 0.000 2.812 4 T HA 0.351 4.701 4.350 -0.000 0.000 0.282 4 T C -0.099 174.657 174.700 0.092 0.000 0.990 4 T CA -0.493 61.634 62.100 0.045 0.000 0.960 4 T CB 1.527 70.414 68.868 0.032 0.000 0.948 4 T HN 0.123 nan 8.240 nan 0.000 0.438 5 V N 3.627 123.583 119.914 0.070 0.000 2.483 5 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 5 V C -0.017 176.163 176.094 0.143 0.000 1.035 5 V CA -0.781 61.569 62.300 0.084 0.000 0.896 5 V CB 1.890 33.738 31.823 0.042 0.000 0.986 5 V HN 0.685 nan 8.190 nan 0.000 0.447 6 V N 6.068 126.101 119.914 0.199 0.000 2.370 6 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 6 V C 0.208 176.450 176.094 0.246 0.000 1.029 6 V CA -0.644 61.771 62.300 0.193 0.000 0.870 6 V CB 1.187 33.081 31.823 0.119 0.000 0.984 6 V HN 0.808 nan 8.190 nan 0.000 0.451 7 R N 5.786 126.445 120.500 0.264 0.000 2.460 7 R HA 0.748 5.088 4.340 -0.000 0.000 0.303 7 R C -0.599 176.011 176.300 0.516 0.000 0.968 7 R CA -0.597 55.731 56.100 0.380 0.000 0.889 7 R CB 2.305 32.791 30.300 0.311 0.000 1.123 7 R HN 0.815 nan 8.270 nan 0.000 0.455 8 I N -1.784 119.022 120.570 0.393 0.000 3.002 8 I HA 0.658 4.828 4.170 -0.000 0.000 0.310 8 I C -1.064 174.913 176.117 -0.232 0.000 1.087 8 I CA -1.036 60.320 61.300 0.093 0.000 1.017 8 I CB 2.614 40.449 38.000 -0.275 0.000 1.226 8 I HN 0.495 nan 8.210 nan 0.000 0.443 9 K N 3.209 123.216 120.400 -0.655 0.000 2.525 9 K HA 0.838 5.157 4.320 -0.000 0.000 0.254 9 K C -1.983 174.269 176.600 -0.580 0.000 0.934 9 K CA -0.489 55.343 56.287 -0.758 0.000 0.802 9 K CB 2.293 33.937 32.500 -1.428 0.000 1.295 9 K HN 1.070 nan 8.250 nan 0.000 0.433 10 A N 2.605 125.208 122.820 -0.362 0.000 2.604 10 A HA 0.371 4.691 4.320 -0.000 0.000 0.295 10 A C -1.732 175.879 177.584 0.044 0.000 1.067 10 A CA -0.767 51.163 52.037 -0.178 0.000 0.683 10 A CB 1.593 20.451 19.000 -0.237 0.000 1.281 10 A HN 0.804 nan 8.150 nan 0.000 0.407 11 E N 1.659 121.895 120.200 0.059 0.000 2.200 11 E HA 0.587 4.937 4.350 -0.000 0.000 0.283 11 E C -1.374 175.332 176.600 0.177 0.000 1.015 11 E CA -0.388 56.070 56.400 0.097 0.000 0.819 11 E CB 0.622 30.352 29.700 0.052 0.000 1.081 11 E HN 0.550 nan 8.360 nan 0.000 0.397 12 L N 3.943 125.252 121.223 0.143 0.000 2.322 12 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 12 L C -0.458 176.486 176.870 0.122 0.000 1.014 12 L CA -0.871 54.063 54.840 0.157 0.000 0.815 12 L CB 1.699 43.836 42.059 0.130 0.000 1.247 12 L HN 0.622 nan 8.230 nan 0.000 0.421 13 E N 3.602 123.897 120.200 0.159 0.000 2.186 13 E HA 0.267 4.617 4.350 -0.000 0.000 0.255 13 E C -0.401 176.250 176.600 0.086 0.000 0.881 13 E CA -0.313 56.153 56.400 0.111 0.000 0.752 13 E CB 0.534 30.329 29.700 0.158 0.000 1.176 13 E HN 0.487 nan 8.360 nan 0.000 0.421 14 N N 2.049 120.781 118.700 0.053 0.000 2.741 14 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 14 N C -1.251 174.296 175.510 0.062 0.000 1.115 14 N CA 1.067 54.140 53.050 0.038 0.000 0.724 14 N CB -1.264 37.234 38.487 0.018 0.000 1.090 14 N HN 0.270 nan 8.380 nan 0.000 0.558 15 V N 0.279 120.242 119.914 0.082 0.000 2.435 15 V HA 0.241 4.361 4.120 -0.000 0.000 0.290 15 V C 1.431 177.574 176.094 0.083 0.000 1.030 15 V CA -0.454 61.910 62.300 0.107 0.000 0.881 15 V CB 2.183 34.089 31.823 0.137 0.000 0.983 15 V HN 0.157 nan 8.190 nan 0.000 0.445 16 K N 4.147 124.601 120.400 0.089 0.000 2.202 16 K HA 0.228 4.547 4.320 -0.000 0.000 0.201 16 K C 0.545 177.182 176.600 0.061 0.000 1.051 16 K CA 0.422 56.742 56.287 0.055 0.000 0.977 16 K CB 0.416 32.942 32.500 0.043 0.000 0.792 16 K HN 0.784 nan 8.250 nan 0.000 0.469 17 R N -0.117 120.452 120.500 0.116 0.000 2.634 17 R HA 0.374 4.714 4.340 -0.000 0.000 0.263 17 R C -1.929 174.544 176.300 0.287 0.000 1.060 17 R CA -1.033 55.165 56.100 0.163 0.000 0.898 17 R CB 0.722 31.063 30.300 0.068 0.000 1.253 17 R HN 0.003 nan 8.270 nan 0.000 0.461 18 L N 3.223 124.642 121.223 0.326 0.000 2.329 18 L HA 0.823 5.163 4.340 -0.000 0.000 0.279 18 L C -1.378 175.816 176.870 0.539 0.000 1.014 18 L CA -0.351 54.668 54.840 0.298 0.000 0.814 18 L CB 1.410 43.540 42.059 0.118 0.000 1.257 18 L HN 0.755 nan 8.230 nan 0.000 0.424 19 F N 2.513 122.587 119.950 0.208 0.000 2.817 19 F HA 0.778 5.304 4.527 -0.000 0.000 0.317 19 F C -1.061 174.884 175.800 0.242 0.000 1.168 19 F CA -1.328 56.828 58.000 0.261 0.000 0.911 19 F CB 0.295 39.370 39.000 0.126 0.000 1.337 19 F HN 0.746 nan 8.300 nan 0.000 0.464 20 C N -0.217 119.167 119.300 0.140 0.000 3.154 20 C HA 0.905 5.365 4.460 -0.000 0.000 0.312 20 C C -0.937 174.059 174.990 0.009 0.000 1.349 20 C CA -0.219 58.723 59.018 -0.126 0.000 1.518 20 C CB 1.629 29.125 27.740 -0.407 0.000 1.934 20 C HN 1.121 nan 8.230 nan 0.000 0.462 21 D N 0.062 120.453 120.400 -0.015 0.000 2.624 21 D HA 0.284 4.923 4.640 -0.000 0.000 0.257 21 D C 0.072 176.391 176.300 0.031 0.000 1.167 21 D CA -0.190 53.843 54.000 0.054 0.000 1.086 21 D CB 0.077 40.914 40.800 0.063 0.000 1.210 21 D HN 0.484 nan 8.370 nan 0.000 0.631 22 D N -0.633 119.786 120.400 0.032 0.000 2.269 22 D HA -0.069 4.570 4.640 -0.000 0.000 0.208 22 D C 1.473 177.782 176.300 0.016 0.000 0.963 22 D CA 0.845 54.858 54.000 0.022 0.000 0.864 22 D CB -0.006 40.812 40.800 0.029 0.000 0.936 22 D HN 0.498 nan 8.370 nan 0.000 0.505 23 E N -0.511 119.685 120.200 -0.007 0.000 2.347 23 E HA -0.128 4.221 4.350 -0.000 0.000 0.196 23 E C 0.266 176.787 176.600 -0.132 0.000 1.008 23 E CA -0.136 56.233 56.400 -0.052 0.000 0.852 23 E CB -0.095 29.570 29.700 -0.058 0.000 0.783 23 E HN 0.341 nan 8.360 nan 0.000 0.505 24 Y N 1.571 121.714 120.300 -0.262 0.000 2.810 24 Y HA -0.038 4.512 4.550 -0.000 0.000 0.332 24 Y C -0.085 175.501 175.900 -0.522 0.000 1.243 24 Y CA -0.253 57.560 58.100 -0.478 0.000 1.537 24 Y CB 0.347 38.420 38.460 -0.645 0.000 1.265 24 Y HN -0.040 nan 8.280 nan 0.000 0.572 25 L N 8.364 128.790 121.223 -1.330 0.000 2.282 25 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 25 L C -1.423 174.805 176.870 -1.071 0.000 1.075 25 L CA -0.440 53.849 54.840 -0.919 0.000 0.839 25 L CB -0.354 41.315 42.059 -0.651 0.000 1.219 25 L HN 0.589 nan 8.230 nan 0.000 0.434 26 W N 6.401 127.388 121.300 -0.521 0.000 2.266 26 W HA 0.512 5.172 4.660 -0.000 0.000 0.317 26 W C -0.202 176.014 176.519 -0.505 0.000 1.310 26 W CA -0.161 56.920 57.345 -0.439 0.000 1.207 26 W CB 0.466 29.543 29.460 -0.640 0.000 1.199 26 W HN 0.299 nan 8.180 nan 0.000 0.544 27 I N 3.854 124.255 120.570 -0.281 0.000 2.499 27 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 27 I C -0.951 174.981 176.117 -0.308 0.000 1.048 27 I CA -0.846 60.310 61.300 -0.239 0.000 1.062 27 I CB 1.173 39.016 38.000 -0.261 0.000 1.238 27 I HN 0.176 nan 8.210 nan 0.000 0.426 28 F N 3.123 123.198 119.950 0.209 0.000 2.613 28 F HA 0.436 4.963 4.527 -0.000 0.000 0.310 28 F C -0.204 175.743 175.800 0.245 0.000 1.085 28 F CA -0.888 57.290 58.000 0.297 0.000 0.945 28 F CB 1.743 40.843 39.000 0.167 0.000 1.298 28 F HN 0.306 nan 8.300 nan 0.000 0.455 29 N N 2.882 121.925 118.700 0.572 0.000 2.455 29 N HA 0.600 5.340 4.740 -0.000 0.000 0.280 29 N C -0.743 174.951 175.510 0.307 0.000 1.055 29 N CA -0.323 52.954 53.050 0.378 0.000 0.961 29 N CB 1.402 40.118 38.487 0.381 0.000 1.121 29 N HN 0.647 nan 8.380 nan 0.000 0.476 30 I N -1.791 118.928 120.570 0.247 0.000 3.067 30 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 30 I C -0.290 175.994 176.117 0.278 0.000 1.073 30 I CA -1.044 60.397 61.300 0.235 0.000 1.016 30 I CB 2.477 40.615 38.000 0.229 0.000 1.227 30 I HN 0.199 nan 8.210 nan 0.000 0.456 31 R N 1.572 122.207 120.500 0.224 0.000 2.725 31 R HA 0.251 4.591 4.340 -0.000 0.000 0.277 31 R C -1.511 174.692 176.300 -0.162 0.000 0.987 31 R CA -0.692 55.434 56.100 0.043 0.000 0.901 31 R CB 1.805 32.094 30.300 -0.018 0.000 1.207 31 R HN 0.850 nan 8.270 nan 0.000 0.463 32 D N 1.132 120.999 120.400 -0.888 0.000 2.417 32 D HA -0.036 4.604 4.640 -0.000 0.000 0.250 32 D C 0.893 176.917 176.300 -0.460 0.000 1.166 32 D CA 0.481 53.749 54.000 -1.221 0.000 0.881 32 D CB 1.313 41.014 40.800 -1.832 0.000 1.164 32 D HN 0.551 nan 8.370 nan 0.000 0.467 33 S N 1.421 116.983 115.700 -0.229 0.000 2.515 33 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 33 S C 1.400 175.935 174.600 -0.109 0.000 0.987 33 S CA 1.050 59.192 58.200 -0.097 0.000 0.936 33 S CB -0.293 62.910 63.200 0.006 0.000 0.766 33 S HN 0.563 nan 8.310 nan 0.000 0.528 34 T N -1.114 113.338 114.554 -0.170 0.000 3.132 34 T HA 0.496 4.846 4.350 -0.000 0.000 0.274 34 T C 0.324 174.922 174.700 -0.169 0.000 1.011 34 T CA 0.163 62.182 62.100 -0.135 0.000 0.899 34 T CB 0.013 68.825 68.868 -0.094 0.000 1.089 34 T HN 0.573 nan 8.240 nan 0.000 0.543 35 S N -0.814 114.744 115.700 -0.237 0.000 2.757 35 S HA 0.538 5.008 4.470 -0.000 0.000 0.285 35 S C 0.354 174.830 174.600 -0.207 0.000 1.196 35 S CA -0.371 57.709 58.200 -0.200 0.000 0.856 35 S CB 1.005 64.087 63.200 -0.197 0.000 1.212 35 S HN -0.073 nan 8.310 nan 0.000 0.516 36 S N 0.064 115.676 115.700 -0.147 0.000 2.528 36 S HA 0.312 4.782 4.470 -0.000 0.000 0.219 36 S C 0.636 175.165 174.600 -0.118 0.000 0.985 36 S CA -0.190 57.944 58.200 -0.109 0.000 0.914 36 S CB -0.727 62.439 63.200 -0.057 0.000 0.776 36 S HN 0.478 nan 8.310 nan 0.000 0.526 37 L N 2.831 123.947 121.223 -0.179 0.000 2.514 37 L HA 0.131 4.471 4.340 -0.000 0.000 0.280 37 L C 0.796 177.577 176.870 -0.148 0.000 1.223 37 L CA 0.034 54.800 54.840 -0.124 0.000 0.864 37 L CB 0.128 42.138 42.059 -0.082 0.000 1.118 37 L HN 0.210 nan 8.230 nan 0.000 0.494 38 T N 0.586 115.215 114.554 0.124 0.000 2.906 38 T HA 0.733 5.083 4.350 -0.000 0.000 0.295 38 T C -0.695 174.229 174.700 0.373 0.000 1.075 38 T CA -1.092 61.146 62.100 0.229 0.000 1.005 38 T CB 2.469 71.419 68.868 0.138 0.000 1.136 38 T HN 0.494 nan 8.240 nan 0.000 0.498 39 R N 0.954 121.673 120.500 0.366 0.000 2.515 39 R HA 0.537 4.877 4.340 -0.000 0.000 0.291 39 R C -1.811 174.596 176.300 0.178 0.000 1.046 39 R CA -0.336 55.914 56.100 0.249 0.000 0.914 39 R CB 1.145 31.579 30.300 0.223 0.000 1.191 39 R HN 0.723 nan 8.270 nan 0.000 0.435 40 D N 2.326 122.797 120.400 0.119 0.000 2.225 40 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 40 D C -0.121 176.186 176.300 0.011 0.000 1.052 40 D CA 0.173 54.217 54.000 0.074 0.000 0.909 40 D CB 1.032 41.851 40.800 0.031 0.000 1.186 40 D HN 0.627 nan 8.370 nan 0.000 0.431 41 N N 0.679 119.350 118.700 -0.047 0.000 2.756 41 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 41 N C -0.669 174.813 175.510 -0.047 0.000 1.062 41 N CA 0.256 53.222 53.050 -0.139 0.000 0.696 41 N CB -1.454 36.916 38.487 -0.196 0.000 0.946 41 N HN 0.539 nan 8.380 nan 0.000 0.548 42 I N -2.402 118.166 120.570 -0.004 0.000 2.720 42 I HA 0.354 4.523 4.170 -0.000 0.000 0.287 42 I C 0.203 176.334 176.117 0.024 0.000 1.090 42 I CA -0.259 61.025 61.300 -0.028 0.000 1.384 42 I CB 0.967 38.752 38.000 -0.357 0.000 1.420 42 I HN 0.172 nan 8.210 nan 0.000 0.575 43 Q N 5.237 125.101 119.800 0.106 0.000 2.347 43 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 43 Q C -1.304 174.888 176.000 0.321 0.000 1.064 43 Q CA -0.609 55.255 55.803 0.101 0.000 0.800 43 Q CB 2.690 31.436 28.738 0.012 0.000 1.304 43 Q HN 0.740 nan 8.270 nan 0.000 0.438 44 F N -1.780 118.289 119.950 0.197 0.000 2.741 44 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 44 F C -1.673 174.320 175.800 0.322 0.000 1.149 44 F CA -1.238 56.923 58.000 0.269 0.000 0.930 44 F CB 1.321 40.535 39.000 0.357 0.000 1.312 44 F HN 0.293 nan 8.300 nan 0.000 0.450 45 R N 1.245 122.013 120.500 0.446 0.000 2.778 45 R HA 0.405 4.745 4.340 -0.000 0.000 0.277 45 R C 0.755 177.367 176.300 0.520 0.000 0.977 45 R CA -0.902 55.422 56.100 0.374 0.000 0.950 45 R CB 1.914 32.320 30.300 0.176 0.000 1.165 45 R HN 0.852 nan 8.270 nan 0.000 0.474 46 K N 0.068 120.711 120.400 0.404 0.000 2.515 46 K HA -0.086 4.234 4.320 -0.000 0.000 0.196 46 K C 0.505 177.221 176.600 0.193 0.000 1.038 46 K CA 1.765 58.208 56.287 0.261 0.000 0.967 46 K CB 0.118 32.483 32.500 -0.225 0.000 0.780 46 K HN 0.691 nan 8.250 nan 0.000 0.483 47 T N -1.915 112.741 114.554 0.170 0.000 3.044 47 T HA 0.054 4.403 4.350 -0.000 0.000 0.250 47 T C 0.055 174.832 174.700 0.128 0.000 1.081 47 T CA -0.439 61.733 62.100 0.121 0.000 1.040 47 T CB -0.086 68.833 68.868 0.085 0.000 0.962 47 T HN 0.032 nan 8.240 nan 0.000 0.506 48 D N 1.769 122.275 120.400 0.176 0.000 2.455 48 D HA 0.290 4.930 4.640 -0.000 0.000 0.241 48 D C -0.290 176.075 176.300 0.108 0.000 1.138 48 D CA 0.136 54.226 54.000 0.150 0.000 0.877 48 D CB 0.742 41.669 40.800 0.212 0.000 1.187 48 D HN 0.406 nan 8.370 nan 0.000 0.451 49 I N 3.073 123.684 120.570 0.067 0.000 2.420 49 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 49 I C -0.554 175.570 176.117 0.011 0.000 1.019 49 I CA -0.484 60.839 61.300 0.039 0.000 1.130 49 I CB 0.754 38.773 38.000 0.032 0.000 1.262 49 I HN 0.027 nan 8.210 nan 0.000 0.454 50 L N 5.804 127.022 121.223 -0.008 0.000 2.325 50 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 50 L C -0.062 176.772 176.870 -0.060 0.000 1.004 50 L CA -0.851 53.962 54.840 -0.045 0.000 0.823 50 L CB 1.475 43.488 42.059 -0.077 0.000 1.236 50 L HN 0.445 nan 8.230 nan 0.000 0.415 51 E N 4.245 124.404 120.200 -0.069 0.000 2.257 51 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 51 E C -0.272 176.252 176.600 -0.127 0.000 1.049 51 E CA -0.203 56.151 56.400 -0.077 0.000 0.876 51 E CB 1.936 31.596 29.700 -0.067 0.000 1.035 51 E HN 0.454 nan 8.360 nan 0.000 0.419 52 I N 5.380 125.880 120.570 -0.117 0.000 2.416 52 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 52 I C -1.994 174.017 176.117 -0.176 0.000 1.051 52 I CA -1.958 59.246 61.300 -0.161 0.000 1.375 52 I CB 0.436 38.387 38.000 -0.081 0.000 1.407 52 I HN 0.104 nan 8.210 nan 0.000 0.516 53 P HA 0.034 nan 4.420 nan 0.000 0.268 53 P C -0.334 176.922 177.300 -0.074 0.000 1.205 53 P CA -0.083 62.883 63.100 -0.224 0.000 0.771 53 P CB 0.288 31.748 31.700 -0.400 0.000 0.858 54 N N -0.571 118.114 118.700 -0.025 0.000 2.714 54 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 54 N C -0.444 175.069 175.510 0.005 0.000 1.014 54 N CA 1.106 54.166 53.050 0.018 0.000 0.735 54 N CB -0.891 37.645 38.487 0.080 0.000 0.924 54 N HN 0.499 nan 8.380 nan 0.000 0.540 55 S N -2.511 113.178 115.700 -0.017 0.000 2.565 55 S HA 0.678 5.148 4.470 -0.000 0.000 0.269 55 S C 0.540 175.126 174.600 -0.023 0.000 1.153 55 S CA 0.216 58.406 58.200 -0.018 0.000 0.835 55 S CB 1.858 65.050 63.200 -0.013 0.000 1.122 55 S HN 0.436 nan 8.310 nan 0.000 0.462 56 R N 1.190 121.679 120.500 -0.017 0.000 2.280 56 R HA 0.505 4.845 4.340 -0.000 0.000 0.195 56 R C 1.149 177.440 176.300 -0.016 0.000 0.935 56 R CA 0.845 56.935 56.100 -0.016 0.000 1.033 56 R CB -0.970 29.323 30.300 -0.011 0.000 0.964 56 R HN 1.034 nan 8.270 nan 0.000 0.489 57 G N -0.011 108.780 108.800 -0.015 0.000 2.580 57 G HA2 0.423 4.383 3.960 -0.000 0.000 0.278 57 G HA3 0.423 4.383 3.960 -0.000 0.000 0.278 57 G C 0.166 175.054 174.900 -0.019 0.000 1.212 57 G CA 0.568 45.661 45.100 -0.012 0.000 0.939 57 G HN 0.676 nan 8.290 nan 0.000 0.513 58 T N -3.196 111.351 114.554 -0.012 0.000 2.916 58 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 58 T C -0.352 174.341 174.700 -0.011 0.000 1.064 58 T CA -0.214 61.877 62.100 -0.015 0.000 1.011 58 T CB 2.043 70.910 68.868 -0.001 0.000 1.152 58 T HN 1.498 nan 8.240 nan 0.000 0.510 59 A N 0.430 123.238 122.820 -0.020 0.000 2.515 59 A HA 0.682 5.001 4.320 -0.000 0.000 0.296 59 A C 0.343 177.921 177.584 -0.010 0.000 1.094 59 A CA -1.063 50.961 52.037 -0.022 0.000 0.718 59 A CB 1.037 20.004 19.000 -0.054 0.000 1.307 59 A HN 0.950 nan 8.150 nan 0.000 0.408 60 N N -0.851 117.842 118.700 -0.012 0.000 2.368 60 N HA 0.209 4.949 4.740 -0.000 0.000 0.176 60 N C -0.241 175.245 175.510 -0.040 0.000 1.021 60 N CA 0.849 53.913 53.050 0.024 0.000 0.888 60 N CB 0.252 38.779 38.487 0.066 0.000 0.995 60 N HN 0.595 nan 8.380 nan 0.000 0.437 64 K N 6.302 126.490 120.400 -0.353 0.000 2.354 64 K HA 0.253 4.573 4.320 -0.000 0.000 0.257 64 K C -0.117 176.365 176.600 -0.197 0.000 1.062 64 K CA -0.511 55.553 56.287 -0.370 0.000 0.971 64 K CB 0.504 32.668 32.500 -0.560 0.000 1.305 64 K HN 0.696 nan 8.250 nan 0.000 0.449 65 W N 2.170 123.437 121.300 -0.055 0.000 2.342 65 W HA -0.195 4.465 4.660 -0.000 0.000 0.297 65 W C 1.356 177.872 176.519 -0.005 0.000 1.213 65 W CA 1.021 58.365 57.345 -0.001 0.000 1.251 65 W CB 0.242 29.718 29.460 0.026 0.000 1.136 65 W HN 0.532 nan 8.180 nan 0.000 0.526 66 T N -3.582 111.098 114.554 0.210 0.000 2.838 66 T HA 0.121 4.471 4.350 -0.000 0.000 0.292 66 T C 0.811 175.535 174.700 0.041 0.000 1.113 66 T CA -0.404 61.785 62.100 0.148 0.000 1.008 66 T CB 1.658 70.657 68.868 0.219 0.000 1.259 66 T HN 0.191 nan 8.240 nan 0.000 0.520 67 E N -0.285 119.914 120.200 -0.002 0.000 2.455 67 E HA -0.104 4.245 4.350 -0.000 0.000 0.202 67 E C -0.561 175.857 176.600 -0.303 0.000 1.045 67 E CA 0.666 56.967 56.400 -0.166 0.000 0.872 67 E CB -0.486 29.075 29.700 -0.233 0.000 0.792 67 E HN 0.702 nan 8.360 nan 0.000 0.542 68 Y N 0.995 121.258 120.300 -0.062 0.000 2.354 68 Y HA 0.257 4.807 4.550 -0.000 0.000 0.322 68 Y C -1.688 174.137 175.900 -0.126 0.000 1.253 68 Y CA -2.722 55.332 58.100 -0.077 0.000 1.272 68 Y CB 0.956 39.377 38.460 -0.065 0.000 1.255 68 Y HN -0.107 nan 8.280 nan 0.000 0.500 69 P HA 0.111 nan 4.420 nan 0.000 0.220 69 P C -0.876 176.379 177.300 -0.074 0.000 1.793 69 P CA -0.081 62.989 63.100 -0.051 0.000 0.917 69 P CB -0.032 31.675 31.700 0.011 0.000 1.755 70 K N 0.978 121.311 120.400 -0.112 0.000 2.235 70 K HA 0.351 4.671 4.320 -0.000 0.000 0.266 70 K C -1.121 175.472 176.600 -0.011 0.000 0.980 70 K CA -0.712 55.556 56.287 -0.032 0.000 0.849 70 K CB 0.732 33.203 32.500 -0.048 0.000 1.098 70 K HN -0.070 nan 8.250 nan 0.000 0.445 71 Y N 1.055 121.486 120.300 0.219 0.000 2.360 71 Y HA 0.286 4.836 4.550 -0.000 0.000 0.337 71 Y C 0.020 176.062 175.900 0.237 0.000 1.039 71 Y CA -0.288 57.909 58.100 0.162 0.000 1.109 71 Y CB 2.218 40.728 38.460 0.083 0.000 1.201 71 Y HN 0.456 nan 8.280 nan 0.000 0.458 72 S N 1.483 117.305 115.700 0.203 0.000 2.503 72 S HA 0.720 5.189 4.470 -0.000 0.000 0.301 72 S C -0.477 174.119 174.600 -0.007 0.000 1.087 72 S CA -0.900 57.339 58.200 0.065 0.000 1.042 72 S CB 1.476 64.826 63.200 0.250 0.000 1.043 72 S HN 0.671 nan 8.310 nan 0.000 0.489 73 T N -0.421 114.102 114.554 -0.052 0.000 2.903 73 T HA 0.780 5.130 4.350 -0.000 0.000 0.299 73 T C -0.850 173.843 174.700 -0.012 0.000 1.093 73 T CA -0.724 61.357 62.100 -0.033 0.000 1.002 73 T CB 0.653 69.491 68.868 -0.050 0.000 1.127 73 T HN 0.442 nan 8.240 nan 0.000 0.488 74 I N 2.205 122.766 120.570 -0.015 0.000 2.465 74 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 74 I C -0.612 175.458 176.117 -0.079 0.000 1.014 74 I CA -0.972 60.281 61.300 -0.079 0.000 1.093 74 I CB 2.014 39.870 38.000 -0.241 0.000 1.267 74 I HN 0.564 nan 8.210 nan 0.000 0.431 75 N N 4.993 123.707 118.700 0.022 0.000 2.346 75 N HA 0.332 5.072 4.740 -0.000 0.000 0.289 75 N C -0.999 174.620 175.510 0.181 0.000 1.027 75 N CA -0.509 52.592 53.050 0.085 0.000 0.864 75 N CB 2.373 40.885 38.487 0.042 0.000 1.370 75 N HN 0.432 nan 8.380 nan 0.000 0.481 76 F N 2.661 122.690 119.950 0.131 0.000 2.572 76 F HA 0.114 4.641 4.527 -0.000 0.000 0.370 76 F C -0.129 175.583 175.800 -0.147 0.000 1.103 76 F CA 0.010 57.946 58.000 -0.108 0.000 1.286 76 F CB 0.579 39.581 39.000 0.004 0.000 1.105 76 F HN 0.113 nan 8.300 nan 0.000 0.583 77 V N 6.123 125.442 119.914 -0.992 0.000 2.370 77 V HA 0.176 4.295 4.120 -0.000 0.000 0.283 77 V C -0.556 175.036 176.094 -0.838 0.000 1.023 77 V CA -0.994 60.918 62.300 -0.646 0.000 0.857 77 V CB 1.264 32.800 31.823 -0.479 0.000 0.985 77 V HN 0.695 nan 8.190 nan 0.000 0.443 78 N N 3.338 121.864 118.700 -0.291 0.000 2.416 78 N HA 0.342 5.082 4.740 -0.000 0.000 0.265 78 N C 0.131 175.560 175.510 -0.134 0.000 1.195 78 N CA -0.054 52.955 53.050 -0.068 0.000 0.943 78 N CB 0.645 39.194 38.487 0.104 0.000 1.115 78 N HN 0.855 nan 8.380 nan 0.000 0.481 79 T N -1.374 113.089 114.554 -0.152 0.000 2.912 79 T HA 0.385 4.735 4.350 -0.000 0.000 0.288 79 T C -0.199 174.473 174.700 -0.046 0.000 1.030 79 T CA -1.234 60.801 62.100 -0.108 0.000 1.020 79 T CB 1.623 70.401 68.868 -0.150 0.000 1.056 79 T HN 0.293 nan 8.240 nan 0.000 0.480 80 K N 1.692 122.072 120.400 -0.034 0.000 2.237 80 K HA 0.117 4.437 4.320 -0.000 0.000 0.270 80 K C -0.042 176.546 176.600 -0.020 0.000 1.015 80 K CA -0.226 56.051 56.287 -0.016 0.000 0.949 80 K CB 0.007 32.499 32.500 -0.013 0.000 0.976 80 K HN 0.804 nan 8.250 nan 0.000 0.472 81 N N 0.544 119.235 118.700 -0.015 0.000 2.701 81 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 81 N C -0.407 175.082 175.510 -0.035 0.000 1.046 81 N CA 1.035 54.071 53.050 -0.022 0.000 0.733 81 N CB -1.274 37.200 38.487 -0.022 0.000 0.973 81 N HN 0.705 nan 8.380 nan 0.000 0.541 82 S N -1.044 114.635 115.700 -0.035 0.000 2.576 82 S HA 0.174 4.643 4.470 -0.000 0.000 0.272 82 S C 1.154 175.661 174.600 -0.154 0.000 1.352 82 S CA 0.463 58.617 58.200 -0.077 0.000 1.021 82 S CB 0.418 63.621 63.200 0.006 0.000 0.887 82 S HN 0.542 nan 8.310 nan 0.000 0.542 83 C N 2.155 121.163 119.300 -0.487 0.000 4.454 83 C HA -0.070 4.389 4.460 -0.000 0.000 0.298 83 C C 0.488 175.232 174.990 -0.410 0.000 1.384 83 C CA 0.808 59.254 59.018 -0.953 0.000 2.002 83 C CB -2.960 24.610 27.740 -0.282 0.000 1.249 83 C HN 0.776 nan 8.230 nan 0.000 0.783 84 S N -0.994 114.614 115.700 -0.155 0.000 2.547 84 S HA 0.755 5.225 4.470 -0.000 0.000 0.281 84 S C -1.317 173.521 174.600 0.397 0.000 1.118 84 S CA -0.417 57.909 58.200 0.210 0.000 0.947 84 S CB 1.466 64.707 63.200 0.067 0.000 1.053 84 S HN 0.465 nan 8.310 nan 0.000 0.482 85 Y N 2.458 122.936 120.300 0.297 0.000 2.373 85 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 85 Y C -0.542 175.434 175.900 0.127 0.000 0.979 85 Y CA -0.447 57.781 58.100 0.214 0.000 1.080 85 Y CB 1.383 39.975 38.460 0.221 0.000 1.190 85 Y HN 0.722 nan 8.280 nan 0.000 0.446 86 E N 2.983 123.079 120.200 -0.174 0.000 2.339 86 E HA 0.199 4.549 4.350 -0.000 0.000 0.262 86 E C 0.295 176.786 176.600 -0.181 0.000 0.934 86 E CA -0.782 55.556 56.400 -0.103 0.000 0.802 86 E CB 1.877 31.532 29.700 -0.075 0.000 1.275 86 E HN 0.806 nan 8.360 nan 0.000 0.427 87 E N 0.529 120.681 120.200 -0.080 0.000 2.086 87 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 87 E C 1.699 178.235 176.600 -0.106 0.000 1.012 87 E CA 1.566 57.927 56.400 -0.065 0.000 0.812 87 E CB 0.067 29.750 29.700 -0.029 0.000 0.743 87 E HN 0.337 nan 8.360 nan 0.000 0.453 88 V N 1.175 121.023 119.914 -0.110 0.000 2.720 88 V HA -0.238 3.882 4.120 -0.000 0.000 0.256 88 V C 0.790 176.798 176.094 -0.144 0.000 1.082 88 V CA 2.337 64.577 62.300 -0.100 0.000 1.101 88 V CB -0.572 31.206 31.823 -0.075 0.000 0.693 88 V HN 0.351 nan 8.190 nan 0.000 0.479 89 N N 0.613 119.148 118.700 -0.276 0.000 2.322 89 N HA 0.032 4.772 4.740 -0.000 0.000 0.194 89 N C 0.456 175.759 175.510 -0.345 0.000 1.126 89 N CA -0.100 52.722 53.050 -0.381 0.000 0.845 89 N CB -0.237 37.801 38.487 -0.750 0.000 0.976 89 N HN 0.436 nan 8.380 nan 0.000 0.475 90 N N 2.153 120.732 118.700 -0.202 0.000 2.301 90 N HA -0.132 4.608 4.740 -0.000 0.000 0.267 90 N C 0.102 175.617 175.510 0.007 0.000 1.304 90 N CA 0.699 53.720 53.050 -0.048 0.000 0.851 90 N CB 0.011 38.485 38.487 -0.021 0.000 1.070 90 N HN 0.074 nan 8.380 nan 0.000 0.483 91 N N 0.551 119.298 118.700 0.079 0.000 2.741 91 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 91 N C -1.399 174.105 175.510 -0.010 0.000 1.112 91 N CA 1.105 54.165 53.050 0.016 0.000 0.750 91 N CB -0.943 37.537 38.487 -0.011 0.000 1.119 91 N HN 0.777 nan 8.380 nan 0.000 0.561 92 E N -1.114 119.118 120.200 0.053 0.000 2.212 92 E HA 0.300 4.650 4.350 -0.000 0.000 0.268 92 E C -0.344 176.333 176.600 0.129 0.000 0.902 92 E CA -0.805 55.636 56.400 0.068 0.000 0.779 92 E CB 0.795 30.542 29.700 0.079 0.000 1.172 92 E HN 0.130 nan 8.360 nan 0.000 0.409 93 W N 2.073 123.472 121.300 0.164 0.000 2.193 93 W HA 0.106 4.766 4.660 -0.000 0.000 0.338 93 W C 0.734 177.380 176.519 0.213 0.000 1.310 93 W CA 0.382 57.828 57.345 0.169 0.000 1.243 93 W CB 0.502 30.024 29.460 0.103 0.000 1.165 93 W HN 0.368 nan 8.180 nan 0.000 0.566 94 R N 2.223 123.053 120.500 0.549 0.000 2.561 94 R HA 0.142 4.482 4.340 -0.000 0.000 0.266 94 R C -1.508 175.034 176.300 0.404 0.000 1.091 94 R CA -0.872 55.484 56.100 0.426 0.000 0.927 94 R CB 0.919 31.487 30.300 0.446 0.000 1.240 94 R HN 0.272 nan 8.270 nan 0.000 0.449 95 D N 3.691 124.261 120.400 0.284 0.000 2.487 95 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 95 D C -0.034 176.443 176.300 0.294 0.000 1.154 95 D CA 0.485 54.626 54.000 0.236 0.000 0.876 95 D CB 0.463 41.337 40.800 0.122 0.000 1.161 95 D HN 0.433 nan 8.370 nan 0.000 0.478 96 F N 1.463 121.502 119.950 0.148 0.000 2.557 96 F HA 0.390 4.916 4.527 -0.000 0.000 0.278 96 F C 0.112 176.002 175.800 0.150 0.000 1.051 96 F CA 0.284 58.389 58.000 0.175 0.000 1.357 96 F CB 0.590 39.707 39.000 0.195 0.000 1.104 96 F HN 0.381 nan 8.300 nan 0.000 0.654 97 A N -0.283 122.610 122.820 0.122 0.000 2.566 97 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 97 A C -1.089 176.289 177.584 -0.345 0.000 1.059 97 A CA -0.430 51.516 52.037 -0.151 0.000 0.691 97 A CB 0.760 19.768 19.000 0.013 0.000 1.282 97 A HN 0.029 nan 8.150 nan 0.000 0.401 98 S N 0.403 115.680 115.700 -0.705 0.000 2.568 98 S HA 0.910 5.380 4.470 -0.000 0.000 0.302 98 S C -1.110 172.876 174.600 -1.024 0.000 1.082 98 S CA -0.349 57.501 58.200 -0.584 0.000 1.009 98 S CB 0.868 63.846 63.200 -0.369 0.000 1.069 98 S HN 0.496 nan 8.310 nan 0.000 0.500 99 F N 0.565 120.376 119.950 -0.232 0.000 2.569 99 F HA 0.384 4.911 4.527 -0.000 0.000 0.312 99 F C 0.247 175.958 175.800 -0.148 0.000 1.109 99 F CA -0.838 57.043 58.000 -0.198 0.000 0.919 99 F CB 1.438 40.327 39.000 -0.184 0.000 1.211 99 F HN 0.470 nan 8.300 nan 0.000 0.446 100 E N 2.106 122.323 120.200 0.027 0.000 2.223 100 E HA 0.417 4.767 4.350 -0.000 0.000 0.282 100 E C -1.213 175.397 176.600 0.016 0.000 1.046 100 E CA -0.318 56.087 56.400 0.008 0.000 0.857 100 E CB 0.884 30.574 29.700 -0.016 0.000 1.055 100 E HN 0.503 nan 8.360 nan 0.000 0.409 101 C N 3.816 123.117 119.300 0.002 0.000 2.369 101 C HA 0.456 4.916 4.460 -0.000 0.000 0.322 101 C C 0.114 175.087 174.990 -0.028 0.000 1.258 101 C CA -0.848 58.160 59.018 -0.018 0.000 1.487 101 C CB 0.352 28.077 27.740 -0.024 0.000 2.165 101 C HN 0.674 nan 8.230 nan 0.000 0.483 102 R N 1.545 121.990 120.500 -0.092 0.000 2.371 102 R HA 0.507 4.847 4.340 -0.000 0.000 0.312 102 R C 0.810 176.857 176.300 -0.423 0.000 0.980 102 R CA 0.256 56.221 56.100 -0.226 0.000 0.867 102 R CB 1.297 31.412 30.300 -0.307 0.000 1.163 102 R HN 1.196 nan 8.270 nan 0.000 0.492 103 G N 2.772 111.499 108.800 -0.122 0.000 2.157 103 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 103 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 103 G C 0.030 175.080 174.900 0.251 0.000 0.979 103 G CA -0.234 44.948 45.100 0.137 0.000 0.650 103 G HN 0.521 nan 8.290 nan 0.000 0.529 104 I N -0.162 120.507 120.570 0.165 0.000 2.656 104 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 104 I C -0.769 175.405 176.117 0.095 0.000 1.144 104 I CA -0.879 60.561 61.300 0.232 0.000 1.038 104 I CB 2.326 40.468 38.000 0.238 0.000 1.244 104 I HN 0.015 nan 8.210 nan 0.000 0.420 105 E N 5.505 125.754 120.200 0.082 0.000 2.151 105 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 105 E C -1.078 175.530 176.600 0.013 0.000 0.936 105 E CA -0.501 55.915 56.400 0.027 0.000 0.777 105 E CB 1.608 31.321 29.700 0.023 0.000 1.108 105 E HN 0.375 nan 8.360 nan 0.000 0.401 106 L N 5.531 126.714 121.223 -0.067 0.000 2.369 106 L HA 0.111 4.451 4.340 -0.000 0.000 0.279 106 L C 0.655 177.553 176.870 0.045 0.000 1.108 106 L CA -0.213 54.557 54.840 -0.116 0.000 0.852 106 L CB 0.155 42.006 42.059 -0.348 0.000 1.169 106 L HN 0.641 nan 8.230 nan 0.000 0.452 107 I N 1.093 121.747 120.570 0.140 0.000 2.681 107 I HA 0.117 4.287 4.170 -0.000 0.000 0.247 107 I C 0.508 176.746 176.117 0.202 0.000 1.091 107 I CA 1.030 62.422 61.300 0.153 0.000 1.442 107 I CB -0.084 38.007 38.000 0.150 0.000 1.219 107 I HN 0.525 nan 8.210 nan 0.000 0.451 108 D N 0.380 120.946 120.400 0.277 0.000 2.646 108 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 108 D C -1.184 175.277 176.300 0.268 0.000 1.099 108 D CA -0.316 53.792 54.000 0.181 0.000 0.849 108 D CB 2.923 43.775 40.800 0.086 0.000 1.448 108 D HN -0.174 nan 8.370 nan 0.000 0.489 109 F N 1.960 121.848 119.950 -0.103 0.000 2.450 109 F HA 0.588 5.115 4.527 -0.000 0.000 0.332 109 F C -1.430 173.919 175.800 -0.751 0.000 1.093 109 F CA -1.121 56.705 58.000 -0.291 0.000 1.003 109 F CB 0.778 39.722 39.000 -0.094 0.000 1.151 109 F HN 0.104 nan 8.300 nan 0.000 0.474 110 F N 6.306 125.538 119.950 -1.196 0.000 2.500 110 F HA 0.413 4.939 4.527 -0.000 0.000 0.349 110 F C -2.250 172.769 175.800 -1.301 0.000 1.127 110 F CA -2.457 54.944 58.000 -0.998 0.000 0.998 110 F CB 0.942 39.645 39.000 -0.495 0.000 1.237 110 F HN 0.284 nan 8.300 nan 0.000 0.439 111 P HA 0.087 nan 4.420 nan 0.000 0.266 111 P C -0.141 177.051 177.300 -0.180 0.000 1.195 111 P CA 0.104 62.929 63.100 -0.457 0.000 0.768 111 P CB 1.301 32.894 31.700 -0.179 0.000 0.838 112 S N 1.718 117.342 115.700 -0.126 0.000 2.561 112 S HA 0.363 4.832 4.470 -0.000 0.000 0.282 112 S C 0.582 175.118 174.600 -0.106 0.000 1.123 112 S CA -0.738 57.298 58.200 -0.273 0.000 1.011 112 S CB 0.417 63.239 63.200 -0.630 0.000 1.244 112 S HN 0.562 nan 8.310 nan 0.000 0.503 113 N N 0.238 118.825 118.700 -0.189 0.000 2.480 113 N HA 0.199 4.939 4.740 -0.000 0.000 0.281 113 N C -1.265 174.160 175.510 -0.141 0.000 1.381 113 N CA -0.362 52.642 53.050 -0.077 0.000 0.903 113 N CB -0.340 38.119 38.487 -0.047 0.000 1.274 113 N HN 0.537 nan 8.380 nan 0.000 0.505 114 N N 0.336 118.866 118.700 -0.284 0.000 2.467 114 N HA 0.232 4.972 4.740 -0.000 0.000 0.278 114 N C -0.911 174.462 175.510 -0.228 0.000 1.306 114 N CA -0.403 52.502 53.050 -0.241 0.000 0.905 114 N CB -0.005 38.304 38.487 -0.297 0.000 1.236 114 N HN 0.099 nan 8.380 nan 0.000 0.509 115 F N 0.733 120.616 119.950 -0.111 0.000 2.378 115 F HA 0.466 4.993 4.527 -0.000 0.000 0.319 115 F C 0.866 176.436 175.800 -0.383 0.000 1.155 115 F CA -0.611 57.252 58.000 -0.227 0.000 1.157 115 F CB 0.759 39.593 39.000 -0.277 0.000 1.252 115 F HN -0.113 nan 8.300 nan 0.000 0.550 116 I N 1.521 121.874 120.570 -0.361 0.000 2.545 116 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 116 I C -1.218 174.580 176.117 -0.531 0.000 1.040 116 I CA -0.910 59.986 61.300 -0.673 0.000 1.068 116 I CB 2.003 39.299 38.000 -1.174 0.000 1.251 116 I HN 0.101 nan 8.210 nan 0.000 0.424 117 V N 4.684 124.402 119.914 -0.327 0.000 2.656 117 V HA 0.351 4.470 4.120 -0.000 0.000 0.307 117 V C -0.407 175.815 176.094 0.212 0.000 1.051 117 V CA -0.594 61.676 62.300 -0.051 0.000 0.893 117 V CB 2.151 33.820 31.823 -0.257 0.000 0.999 117 V HN 0.748 nan 8.190 nan 0.000 0.426 118 E N 2.811 123.194 120.200 0.305 0.000 2.179 118 E HA 0.460 4.809 4.350 -0.000 0.000 0.275 118 E C -1.115 175.640 176.600 0.257 0.000 0.945 118 E CA -0.679 55.889 56.400 0.279 0.000 0.792 118 E CB 1.448 31.272 29.700 0.207 0.000 1.125 118 E HN 0.897 nan 8.360 nan 0.000 0.397 119 D N 1.537 122.121 120.400 0.305 0.000 2.437 119 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 119 D C 1.024 177.391 176.300 0.111 0.000 1.118 119 D CA -0.269 53.861 54.000 0.215 0.000 1.017 119 D CB 0.773 41.737 40.800 0.273 0.000 1.120 119 D HN 0.422 nan 8.370 nan 0.000 0.541 120 T N -2.817 111.769 114.554 0.053 0.000 3.007 120 T HA -0.084 4.265 4.350 -0.000 0.000 0.270 120 T C 1.131 175.807 174.700 -0.041 0.000 1.107 120 T CA 0.521 62.624 62.100 0.004 0.000 1.118 120 T CB -0.203 68.656 68.868 -0.015 0.000 0.889 120 T HN 0.259 nan 8.240 nan 0.000 0.506 121 K N 0.937 121.295 120.400 -0.070 0.000 2.417 121 K HA 0.319 4.639 4.320 -0.000 0.000 0.196 121 K C 1.600 178.184 176.600 -0.025 0.000 1.023 121 K CA 0.530 56.722 56.287 -0.159 0.000 1.122 121 K CB 0.102 32.341 32.500 -0.436 0.000 0.850 121 K HN 0.584 nan 8.250 nan 0.000 0.521 122 G N 2.445 111.263 108.800 0.030 0.000 2.176 122 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 122 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 122 G C 0.064 175.004 174.900 0.067 0.000 0.979 122 G CA 0.783 45.914 45.100 0.051 0.000 0.641 122 G HN 0.433 nan 8.290 nan 0.000 0.530 123 K N 0.340 120.786 120.400 0.076 0.000 2.118 123 K HA 0.790 5.110 4.320 -0.000 0.000 0.267 123 K C 0.043 176.602 176.600 -0.067 0.000 0.991 123 K CA -0.920 55.361 56.287 -0.010 0.000 0.916 123 K CB 1.170 33.632 32.500 -0.063 0.000 1.041 123 K HN 0.180 nan 8.250 nan 0.000 0.455 124 L N 3.094 124.208 121.223 -0.180 0.000 2.325 124 L HA 0.451 4.790 4.340 -0.000 0.000 0.278 124 L C -1.043 175.569 176.870 -0.430 0.000 1.023 124 L CA -1.135 53.600 54.840 -0.175 0.000 0.811 124 L CB 0.942 42.937 42.059 -0.107 0.000 1.249 124 L HN 0.640 nan 8.230 nan 0.000 0.431 125 Y N 1.197 121.369 120.300 -0.214 0.000 2.376 125 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 125 Y C -0.520 175.124 175.900 -0.427 0.000 0.965 125 Y CA -0.805 57.230 58.100 -0.108 0.000 1.078 125 Y CB 1.237 39.785 38.460 0.147 0.000 1.193 125 Y HN 0.279 nan 8.280 nan 0.000 0.452 126 Y N 0.220 120.578 120.300 0.096 0.000 2.568 126 Y HA 0.275 4.825 4.550 -0.000 0.000 0.327 126 Y C 0.520 176.419 175.900 -0.002 0.000 1.163 126 Y CA -1.181 56.917 58.100 -0.003 0.000 1.219 126 Y CB 0.924 39.377 38.460 -0.012 0.000 1.308 126 Y HN 0.642 nan 8.280 nan 0.000 0.503 127 D N -0.321 120.151 120.400 0.120 0.000 2.751 127 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 127 D C -1.011 175.290 176.300 0.002 0.000 1.149 127 D CA 0.441 54.468 54.000 0.046 0.000 0.682 127 D CB -1.040 39.807 40.800 0.079 0.000 1.068 127 D HN 0.110 nan 8.370 nan 0.000 0.429 128 V N 1.384 121.222 119.914 -0.126 0.000 2.446 128 V HA 0.009 4.129 4.120 -0.000 0.000 0.276 128 V C 0.872 176.863 176.094 -0.172 0.000 1.030 128 V CA -0.195 61.863 62.300 -0.402 0.000 1.033 128 V CB 1.219 32.530 31.823 -0.854 0.000 0.993 128 V HN 0.184 nan 8.190 nan 0.000 0.477 129 N N 5.567 124.222 118.700 -0.075 0.000 2.426 129 N HA 0.345 5.085 4.740 -0.000 0.000 0.257 129 N C -0.101 175.436 175.510 0.044 0.000 1.002 129 N CA -0.240 52.838 53.050 0.046 0.000 0.942 129 N CB 1.034 39.574 38.487 0.088 0.000 1.112 129 N HN 0.619 nan 8.380 nan 0.000 0.499 130 L N 2.304 123.561 121.223 0.056 0.000 3.069 130 L HA 0.132 4.471 4.340 -0.000 0.000 0.271 130 L C 1.712 178.590 176.870 0.013 0.000 1.201 130 L CA -0.054 54.771 54.840 -0.024 0.000 1.015 130 L CB 0.069 41.967 42.059 -0.269 0.000 1.371 130 L HN 0.581 nan 8.230 nan 0.000 0.574 131 S N -0.315 115.403 115.700 0.029 0.000 2.419 131 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 131 S C 1.296 175.918 174.600 0.036 0.000 1.016 131 S CA 1.540 59.748 58.200 0.012 0.000 0.974 131 S CB -0.287 62.909 63.200 -0.007 0.000 0.786 131 S HN 0.594 nan 8.310 nan 0.000 0.492 132 D N -0.592 119.828 120.400 0.033 0.000 2.340 132 D HA 0.247 4.887 4.640 -0.000 0.000 0.217 132 D C 0.568 176.885 176.300 0.027 0.000 1.081 132 D CA 0.071 54.091 54.000 0.034 0.000 0.842 132 D CB -0.345 40.470 40.800 0.025 0.000 0.934 132 D HN 0.352 nan 8.370 nan 0.000 0.511 133 Q N -1.305 118.510 119.800 0.025 0.000 2.393 133 Q HA -0.126 4.214 4.340 -0.000 0.000 0.211 133 Q C -0.971 175.010 176.000 -0.031 0.000 0.653 133 Q CA 0.906 56.717 55.803 0.013 0.000 1.331 133 Q CB -1.709 27.047 28.738 0.030 0.000 1.349 133 Q HN 0.428 nan 8.270 nan 0.000 0.824 134 N N -1.120 117.563 118.700 -0.029 0.000 2.308 134 N HA 0.662 5.402 4.740 -0.000 0.000 0.283 134 N C -1.740 173.770 175.510 -0.001 0.000 1.105 134 N CA -0.369 52.630 53.050 -0.085 0.000 0.840 134 N CB 1.894 40.314 38.487 -0.112 0.000 1.633 134 N HN 0.152 nan 8.380 nan 0.000 0.476 135 W N 2.533 123.631 121.300 -0.336 0.000 3.571 135 W HA 0.555 5.215 4.660 -0.000 0.000 0.294 135 W C -1.459 174.862 176.519 -0.330 0.000 1.257 135 W CA -0.576 56.610 57.345 -0.266 0.000 1.206 135 W CB 0.403 29.745 29.460 -0.198 0.000 1.325 135 W HN 0.773 nan 8.180 nan 0.000 0.546 136 C N 4.081 122.629 119.300 -1.254 0.000 3.171 136 C HA 0.884 5.344 4.460 -0.000 0.000 0.308 136 C C -1.229 172.874 174.990 -1.479 0.000 1.334 136 C CA -0.477 57.723 59.018 -1.364 0.000 1.473 136 C CB 1.963 29.320 27.740 -0.637 0.000 1.866 136 C HN 0.799 nan 8.230 nan 0.000 0.465 137 D N -1.335 118.413 120.400 -1.087 0.000 2.752 137 D HA 0.462 5.101 4.640 -0.000 0.000 0.313 137 D C -2.183 174.018 176.300 -0.164 0.000 1.225 137 D CA -0.190 53.495 54.000 -0.525 0.000 0.976 137 D CB 2.195 42.743 40.800 -0.420 0.000 1.443 137 D HN 0.809 nan 8.370 nan 0.000 0.515 138 Y N 1.103 121.352 120.300 -0.085 0.000 2.373 138 Y HA 0.297 4.846 4.550 -0.000 0.000 0.336 138 Y C -0.402 175.574 175.900 0.128 0.000 0.979 138 Y CA -0.834 57.266 58.100 -0.001 0.000 1.080 138 Y CB 1.360 39.817 38.460 -0.005 0.000 1.190 138 Y HN 0.143 nan 8.280 nan 0.000 0.446 139 N N 5.359 123.956 118.700 -0.171 0.000 2.415 139 N HA 0.006 4.746 4.740 -0.000 0.000 0.250 139 N C 0.514 175.884 175.510 -0.232 0.000 1.127 139 N CA 0.273 53.297 53.050 -0.044 0.000 0.945 139 N CB 0.842 39.361 38.487 0.054 0.000 1.196 139 N HN 0.829 nan 8.380 nan 0.000 0.499 140 E N 2.365 122.557 120.200 -0.013 0.000 2.106 140 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 140 E C 0.930 177.519 176.600 -0.018 0.000 0.984 140 E CA 0.786 57.215 56.400 0.049 0.000 0.806 140 E CB 0.257 30.033 29.700 0.127 0.000 0.750 140 E HN 0.686 nan 8.360 nan 0.000 0.458 141 E N 0.402 120.581 120.200 -0.034 0.000 2.058 141 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 141 E C 1.033 177.455 176.600 -0.296 0.000 0.997 141 E CA 1.197 57.501 56.400 -0.160 0.000 0.801 141 E CB -0.034 29.558 29.700 -0.180 0.000 0.746 141 E HN 0.439 nan 8.360 nan 0.000 0.450 142 H N -0.588 118.445 119.070 -0.062 0.000 2.672 142 H HA 0.261 4.817 4.556 -0.000 0.000 0.277 142 H C -0.220 175.036 175.328 -0.120 0.000 1.074 142 H CA 0.042 56.050 56.048 -0.066 0.000 1.173 142 H CB 0.588 30.320 29.762 -0.050 0.000 1.558 142 H HN 0.067 nan 8.280 nan 0.000 0.539 146 V N 2.254 122.113 119.914 -0.092 0.000 2.531 146 V HA 0.980 5.100 4.120 -0.000 0.000 0.301 146 V C 0.370 176.327 176.094 -0.229 0.000 1.034 146 V CA 0.077 62.302 62.300 -0.124 0.000 0.865 146 V CB 1.815 33.514 31.823 -0.206 0.000 0.995 146 V HN 1.252 nan 8.190 nan 0.000 0.424 147 G N 3.616 112.401 108.800 -0.025 0.000 2.696 147 G HA2 0.796 4.756 3.960 -0.000 0.000 0.295 147 G HA3 0.796 4.756 3.960 -0.000 0.000 0.295 147 G C -1.738 173.225 174.900 0.106 0.000 1.398 147 G CA -0.543 44.516 45.100 -0.070 0.000 0.920 147 G HN 0.571 nan 8.290 nan 0.000 0.492 148 I N 0.982 121.531 120.570 -0.035 0.000 2.447 148 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 148 I C -1.252 174.751 176.117 -0.189 0.000 1.023 148 I CA -0.620 60.702 61.300 0.037 0.000 1.083 148 I CB 1.806 39.852 38.000 0.077 0.000 1.245 148 I HN 0.434 nan 8.210 nan 0.000 0.434 149 Y N 3.898 124.199 120.300 0.001 0.000 2.524 149 Y HA 0.350 4.900 4.550 -0.000 0.000 0.344 149 Y C 0.739 176.606 175.900 -0.055 0.000 1.012 149 Y CA -1.035 57.051 58.100 -0.022 0.000 1.068 149 Y CB 1.370 39.816 38.460 -0.025 0.000 1.249 149 Y HN 0.645 nan 8.280 nan 0.000 0.468 150 N N 1.663 120.421 118.700 0.095 0.000 2.688 150 N HA -0.213 4.526 4.740 -0.000 0.000 0.258 150 N C -1.415 174.054 175.510 -0.068 0.000 1.016 150 N CA 0.092 53.149 53.050 0.011 0.000 0.747 150 N CB -0.814 37.681 38.487 0.014 0.000 0.895 150 N HN 0.636 nan 8.380 nan 0.000 0.543 151 L N 0.799 121.975 121.223 -0.077 0.000 2.410 151 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 151 L C 0.370 177.159 176.870 -0.134 0.000 1.144 151 L CA 0.497 55.264 54.840 -0.123 0.000 0.863 151 L CB 0.434 42.433 42.059 -0.100 0.000 1.140 151 L HN 0.257 nan 8.230 nan 0.000 0.463 152 E N 4.350 124.414 120.200 -0.227 0.000 2.312 152 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 152 E C -1.737 174.807 176.600 -0.092 0.000 0.894 152 E CA -0.659 55.554 56.400 -0.312 0.000 0.773 152 E CB 2.150 31.652 29.700 -0.330 0.000 1.241 152 E HN 0.594 nan 8.360 nan 0.000 0.432 153 Y N -1.199 119.271 120.300 0.283 0.000 2.638 153 Y HA 0.557 5.106 4.550 -0.000 0.000 0.335 153 Y C -1.039 175.106 175.900 0.409 0.000 1.155 153 Y CA -1.237 57.118 58.100 0.426 0.000 1.046 153 Y CB 1.195 39.849 38.460 0.322 0.000 1.303 153 Y HN 0.503 nan 8.280 nan 0.000 0.460 154 E N 0.017 120.507 120.200 0.482 0.000 2.412 154 E HA 0.728 5.078 4.350 -0.000 0.000 0.279 154 E C -2.196 174.531 176.600 0.213 0.000 0.984 154 E CA -1.278 55.265 56.400 0.238 0.000 0.788 154 E CB 2.790 32.463 29.700 -0.046 0.000 1.277 154 E HN 0.483 nan 8.360 nan 0.000 0.455 155 V N 1.944 121.965 119.914 0.179 0.000 2.407 155 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 155 V C -0.753 175.385 176.094 0.074 0.000 1.018 155 V CA -0.571 61.818 62.300 0.148 0.000 0.842 155 V CB 0.840 32.786 31.823 0.204 0.000 0.996 155 V HN 0.709 nan 8.190 nan 0.000 0.426 156 N N 0.000 118.727 118.700 0.045 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 53.057 53.050 0.012 0.000 0.885 156 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667