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 1s60_1_A DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMDI RQMNKTHLEH WRGLRKQLWP GHPDDAHLAD GEEILQADHL DATA SEQUENCE ASFIAMADGV AIGFADASIR HDYVNGCDSS PVVFLEGIFV LPSFRQRGVA DATA SEQUENCE KQLIAAVQRW GTNKGCREMA SDTSPENTIS QKVHQALGFE ETERVIFYRK DATA SEQUENCE RC 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.866 176.870 -0.007 0.000 1.165 -6 L CA 0.000 54.840 54.840 0.000 0.000 0.813 -6 L CB 0.000 nan 42.059 nan 0.000 0.961 -5 V N 0.938 120.849 119.914 -0.006 0.000 3.368 -5 V HA 0.100 4.220 4.120 0.000 0.000 0.255 -5 V C -0.088 176.000 176.094 -0.009 0.000 1.466 -5 V CA 1.135 63.429 62.300 -0.010 0.000 1.095 -5 V CB 0.731 32.549 31.823 -0.008 0.000 0.899 -5 V HN 0.799 nan 8.190 nan 0.000 0.440 -4 P HA -0.117 nan 4.420 nan 0.000 0.219 -4 P C 0.837 178.137 177.300 -0.000 0.000 1.144 -4 P CA 1.357 64.457 63.100 0.000 0.000 0.806 -4 P CB 0.127 31.830 31.700 0.006 0.000 0.771 -3 R N -1.411 119.086 120.500 -0.005 0.000 2.917 -3 R HA 0.645 4.985 4.340 0.000 0.000 0.220 -3 R C 0.860 177.136 176.300 -0.039 0.000 1.485 -3 R CA -0.577 55.517 56.100 -0.010 0.000 1.037 -3 R CB 0.120 30.425 30.300 0.008 0.000 1.929 -3 R HN -0.007 nan 8.270 nan 0.000 0.526 -2 G N -0.407 108.356 108.800 -0.063 0.000 2.990 -2 G HA2 0.318 4.278 3.960 0.000 0.000 0.208 -2 G HA3 0.318 4.278 3.960 0.000 0.000 0.208 -2 G C -1.034 173.749 174.900 -0.196 0.000 1.334 -2 G CA -0.534 44.516 45.100 -0.083 0.000 1.024 -2 G HN 0.475 nan 8.290 nan 0.000 0.574 -1 S N 0.147 115.734 115.700 -0.189 0.000 2.252 -1 S HA 0.343 4.813 4.470 0.000 0.000 0.187 -1 S C -0.303 174.169 174.600 -0.213 0.000 1.587 -1 S CA -0.673 57.346 58.200 -0.302 0.000 1.215 -1 S CB -0.134 62.981 63.200 -0.141 0.000 1.085 -1 S HN 0.630 nan 8.310 nan 0.000 0.466 0 H N 1.987 121.073 119.070 0.027 0.000 3.098 0 H HA -0.196 4.360 4.556 -0.000 0.000 0.301 0 H C -0.031 175.311 175.328 0.023 0.000 0.965 0 H CA 1.294 57.356 56.048 0.024 0.000 1.274 0 H CB -0.021 29.752 29.762 0.019 0.000 1.110 0 H HN 0.819 nan 8.280 nan 0.000 0.625 1 M N 2.296 121.986 119.600 0.150 0.000 2.393 1 M HA 0.350 4.830 4.480 0.000 0.000 0.316 1 M C -1.295 175.041 176.300 0.059 0.000 1.087 1 M CA -0.754 54.592 55.300 0.076 0.000 0.937 1 M CB 1.876 34.507 32.600 0.053 0.000 1.668 1 M HN 0.412 nan 8.290 nan 0.000 0.438 2 D N 4.505 124.927 120.400 0.037 0.000 2.408 2 D HA 0.423 5.064 4.640 0.000 0.000 0.243 2 D C -0.999 175.313 176.300 0.019 0.000 1.075 2 D CA -0.205 53.814 54.000 0.032 0.000 0.832 2 D CB 1.393 42.219 40.800 0.043 0.000 1.162 2 D HN 0.481 nan 8.370 nan 0.000 0.515 3 I N 3.907 124.494 120.570 0.028 0.000 2.312 3 I HA 0.345 4.515 4.170 0.000 0.000 0.291 3 I C 0.553 176.712 176.117 0.070 0.000 1.031 3 I CA -0.240 61.086 61.300 0.043 0.000 1.293 3 I CB 0.421 38.440 38.000 0.031 0.000 1.403 3 I HN 0.262 nan 8.210 nan 0.000 0.484 4 R N 3.872 124.405 120.500 0.056 0.000 2.854 4 R HA 0.429 4.769 4.340 0.000 0.000 0.271 4 R C -0.480 175.838 176.300 0.030 0.000 0.994 4 R CA -0.942 55.186 56.100 0.047 0.000 0.945 4 R CB 2.271 32.566 30.300 -0.008 0.000 1.194 4 R HN 0.508 nan 8.270 nan 0.000 0.476 5 Q N 2.578 122.381 119.800 0.005 0.000 2.288 5 Q HA 0.160 4.500 4.340 0.000 0.000 0.258 5 Q C -0.332 175.498 176.000 -0.283 0.000 0.957 5 Q CA -0.186 55.456 55.803 -0.269 0.000 0.919 5 Q CB 1.040 29.628 28.738 -0.252 0.000 1.185 5 Q HN 0.483 nan 8.270 nan 0.000 0.408 6 M N 5.201 124.540 119.600 -0.434 0.000 2.474 6 M HA -0.022 4.458 4.480 0.000 0.000 0.352 6 M C -0.950 175.245 176.300 -0.175 0.000 1.690 6 M CA 0.287 55.402 55.300 -0.307 0.000 1.112 6 M CB -0.175 32.114 32.600 -0.517 0.000 2.062 6 M HN 0.725 nan 8.290 nan 0.000 0.461 7 N N 4.843 123.608 118.700 0.107 0.000 2.643 7 N HA 0.294 5.034 4.740 0.000 0.000 0.305 7 N C 0.193 175.667 175.510 -0.061 0.000 1.283 7 N CA -0.668 52.366 53.050 -0.026 0.000 0.946 7 N CB 0.187 38.667 38.487 -0.012 0.000 1.149 7 N HN 0.565 nan 8.380 nan 0.000 0.600 8 K N -1.893 118.452 120.400 -0.092 0.000 2.283 8 K HA -0.094 4.226 4.320 0.000 0.000 0.202 8 K C 0.685 177.229 176.600 -0.093 0.000 1.048 8 K CA 1.495 57.727 56.287 -0.092 0.000 0.948 8 K CB -0.681 31.771 32.500 -0.079 0.000 0.742 8 K HN 0.704 nan 8.250 nan 0.000 0.458 9 T N -2.128 112.334 114.554 -0.154 0.000 3.317 9 T HA 0.070 4.420 4.350 0.000 0.000 0.250 9 T C 0.543 175.123 174.700 -0.200 0.000 1.106 9 T CA 0.209 62.194 62.100 -0.192 0.000 0.986 9 T CB -0.402 68.319 68.868 -0.244 0.000 1.010 9 T HN 0.460 nan 8.240 nan 0.000 0.560 10 H N -0.880 118.196 119.070 0.011 0.000 3.170 10 H HA 0.447 5.003 4.556 -0.000 0.000 0.264 10 H C 1.750 177.126 175.328 0.079 0.000 1.113 10 H CA -0.488 55.622 56.048 0.104 0.000 1.194 10 H CB 0.403 30.192 29.762 0.046 0.000 1.553 10 H HN 0.112 nan 8.280 nan 0.000 0.538 11 L N 0.682 121.966 121.223 0.101 0.000 2.197 11 L HA -0.219 4.121 4.340 0.000 0.000 0.215 11 L C 1.621 178.584 176.870 0.155 0.000 1.095 11 L CA 1.644 56.548 54.840 0.107 0.000 0.764 11 L CB -0.091 41.983 42.059 0.026 0.000 0.897 11 L HN 0.381 nan 8.230 nan 0.000 0.436 12 E N -1.431 118.787 120.200 0.030 0.000 2.276 12 E HA -0.066 4.284 4.350 0.000 0.000 0.193 12 E C 1.947 178.548 176.600 0.001 0.000 0.983 12 E CA 0.552 56.935 56.400 -0.028 0.000 0.861 12 E CB 0.025 29.651 29.700 -0.123 0.000 0.817 12 E HN 0.506 nan 8.360 nan 0.000 0.485 13 H N -1.878 117.253 119.070 0.102 0.000 2.299 13 H HA -0.105 4.451 4.556 0.000 0.000 0.302 13 H C 1.478 176.856 175.328 0.082 0.000 1.078 13 H CA 1.457 57.560 56.048 0.092 0.000 1.323 13 H CB -0.148 29.695 29.762 0.135 0.000 1.381 13 H HN 0.227 nan 8.280 nan 0.000 0.498 14 W N 2.117 123.437 121.300 0.034 0.000 2.332 14 W HA -0.185 4.475 4.660 -0.000 0.000 0.321 14 W C 2.594 178.929 176.519 -0.307 0.000 1.219 14 W CA 1.397 58.631 57.345 -0.186 0.000 1.277 14 W CB -0.166 29.191 29.460 -0.171 0.000 1.161 14 W HN -0.078 nan 8.180 nan 0.000 0.476 15 R N 0.322 120.780 120.500 -0.070 0.000 2.103 15 R HA -0.172 4.168 4.340 0.000 0.000 0.242 15 R C 2.299 178.333 176.300 -0.442 0.000 1.142 15 R CA 1.981 57.856 56.100 -0.374 0.000 0.960 15 R CB -1.323 28.917 30.300 -0.099 0.000 0.858 15 R HN 0.444 nan 8.270 nan 0.000 0.439 16 G N 0.830 109.500 108.800 -0.218 0.000 2.440 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 16 G C 1.564 176.344 174.900 -0.201 0.000 1.154 16 G CA 0.566 45.567 45.100 -0.165 0.000 0.767 16 G HN 0.246 nan 8.290 nan 0.000 0.552 17 L N -0.646 120.458 121.223 -0.197 0.000 2.072 17 L HA 0.086 4.426 4.340 0.000 0.000 0.205 17 L C 2.914 179.559 176.870 -0.375 0.000 1.079 17 L CA 0.885 55.665 54.840 -0.100 0.000 0.752 17 L CB -0.365 41.849 42.059 0.259 0.000 0.906 17 L HN 0.154 nan 8.230 nan 0.000 0.436 18 R N 0.803 120.880 120.500 -0.706 0.000 2.127 18 R HA -0.170 4.170 4.340 0.000 0.000 0.238 18 R C 2.139 178.166 176.300 -0.455 0.000 1.134 18 R CA 1.275 56.960 56.100 -0.691 0.000 0.975 18 R CB 0.016 29.618 30.300 -1.163 0.000 0.865 18 R HN 0.240 nan 8.270 nan 0.000 0.447 19 K N -0.148 119.899 120.400 -0.588 0.000 2.360 19 K HA -0.149 4.171 4.320 0.000 0.000 0.201 19 K C 1.419 177.883 176.600 -0.227 0.000 1.046 19 K CA 1.145 57.225 56.287 -0.345 0.000 0.945 19 K CB 0.125 32.447 32.500 -0.297 0.000 0.750 19 K HN 0.407 nan 8.250 nan 0.000 0.464 20 Q N -0.249 119.298 119.800 -0.422 0.000 2.282 20 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 20 Q C 1.277 176.841 176.000 -0.728 0.000 0.878 20 Q CA 0.052 55.554 55.803 -0.502 0.000 0.944 20 Q CB 0.450 28.869 28.738 -0.533 0.000 1.100 20 Q HN 0.127 nan 8.270 nan 0.000 0.509 21 L N -1.011 119.769 121.223 -0.739 0.000 2.362 21 L HA 0.174 4.514 4.340 0.000 0.000 0.204 21 L C 0.061 176.485 176.870 -0.744 0.000 1.060 21 L CA 0.932 55.276 54.840 -0.826 0.000 0.827 21 L CB 0.623 42.090 42.059 -0.987 0.000 1.027 21 L HN 0.192 nan 8.230 nan 0.000 0.474 22 W N 2.473 123.729 121.300 -0.073 0.000 1.759 22 W HA 0.388 5.048 4.660 0.000 0.000 0.291 22 W C -2.293 174.251 176.519 0.041 0.000 0.855 22 W CA -2.011 55.322 57.345 -0.020 0.000 2.167 22 W CB -0.292 29.132 29.460 -0.060 0.000 2.351 22 W HN 0.078 nan 8.180 nan 0.000 0.423 23 P HA 0.243 nan 4.420 nan 0.000 0.276 23 P C 0.961 178.338 177.300 0.129 0.000 1.264 23 P CA 0.879 64.039 63.100 0.101 0.000 0.769 23 P CB 1.379 33.092 31.700 0.023 0.000 0.840 24 G N 2.339 111.228 108.800 0.148 0.000 2.672 24 G HA2 -0.150 3.810 3.960 0.000 0.000 0.197 24 G HA3 -0.150 3.810 3.960 0.000 0.000 0.197 24 G C -0.283 174.694 174.900 0.128 0.000 0.995 24 G CA -0.445 44.722 45.100 0.113 0.000 0.754 24 G HN 0.678 nan 8.290 nan 0.000 0.505 25 H N 2.447 121.531 119.070 0.023 0.000 2.556 25 H HA 0.611 5.167 4.556 0.000 0.000 0.310 25 H C -2.443 172.840 175.328 -0.076 0.000 1.057 25 H CA -1.661 54.304 56.048 -0.139 0.000 1.264 25 H CB 1.634 31.190 29.762 -0.343 0.000 1.404 25 H HN 0.087 nan 8.280 nan 0.000 0.462 26 P HA -0.033 nan 4.420 nan 0.000 0.269 26 P C 0.570 177.827 177.300 -0.071 0.000 1.209 26 P CA -0.029 63.006 63.100 -0.109 0.000 0.776 26 P CB 0.855 32.471 31.700 -0.140 0.000 0.876 27 D N 1.280 121.698 120.400 0.031 0.000 2.228 27 D HA -0.192 4.448 4.640 0.000 0.000 0.203 27 D C 1.071 177.384 176.300 0.021 0.000 0.988 27 D CA 1.420 55.461 54.000 0.068 0.000 0.864 27 D CB -0.026 40.787 40.800 0.022 0.000 0.928 27 D HN 0.442 nan 8.370 nan 0.000 0.469 28 D N 0.416 120.788 120.400 -0.046 0.000 2.084 28 D HA -0.067 4.573 4.640 0.000 0.000 0.196 28 D C 2.113 178.346 176.300 -0.111 0.000 0.985 28 D CA 1.331 55.294 54.000 -0.062 0.000 0.826 28 D CB -0.265 40.492 40.800 -0.072 0.000 0.978 28 D HN 0.076 nan 8.370 nan 0.000 0.456 29 A N 0.118 122.778 122.820 -0.266 0.000 1.884 29 A HA -0.282 4.038 4.320 0.000 0.000 0.219 29 A C 2.017 179.420 177.584 -0.302 0.000 1.197 29 A CA 2.246 53.997 52.037 -0.477 0.000 0.637 29 A CB -1.316 16.957 19.000 -1.212 0.000 0.827 29 A HN 0.420 nan 8.150 nan 0.000 0.450 30 H N -1.416 117.539 119.070 -0.191 0.000 2.353 30 H HA -0.117 4.439 4.556 0.000 0.000 0.298 30 H C 1.979 177.383 175.328 0.127 0.000 1.103 30 H CA 1.685 57.750 56.048 0.030 0.000 1.293 30 H CB -0.142 29.597 29.762 -0.037 0.000 1.372 30 H HN 0.392 nan 8.280 nan 0.000 0.501 31 L N -0.011 121.319 121.223 0.179 0.000 2.027 31 L HA -0.159 4.182 4.340 0.000 0.000 0.206 31 L C 2.569 179.503 176.870 0.107 0.000 1.074 31 L CA 1.343 56.269 54.840 0.143 0.000 0.745 31 L CB -0.581 41.517 42.059 0.065 0.000 0.898 31 L HN 0.327 nan 8.230 nan 0.000 0.433 32 A N -0.326 122.526 122.820 0.053 0.000 1.873 32 A HA -0.312 4.008 4.320 0.000 0.000 0.218 32 A C 1.960 179.582 177.584 0.063 0.000 1.193 32 A CA 2.294 54.349 52.037 0.030 0.000 0.629 32 A CB -1.005 17.989 19.000 -0.010 0.000 0.826 32 A HN 0.492 nan 8.150 nan 0.000 0.447 33 D N -0.406 120.068 120.400 0.123 0.000 2.106 33 D HA -0.115 4.525 4.640 0.000 0.000 0.191 33 D C 2.082 178.475 176.300 0.155 0.000 0.997 33 D CA 1.642 55.749 54.000 0.177 0.000 0.834 33 D CB -1.044 39.934 40.800 0.296 0.000 0.956 33 D HN 0.452 nan 8.370 nan 0.000 0.448 34 G N 0.632 109.570 108.800 0.230 0.000 2.476 34 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 34 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 34 G C 1.540 176.349 174.900 -0.152 0.000 1.164 34 G CA 1.149 46.169 45.100 -0.132 0.000 0.768 34 G HN 0.314 nan 8.290 nan 0.000 0.560 35 E N 0.021 120.193 120.200 -0.047 0.000 2.023 35 E HA -0.146 4.204 4.350 0.000 0.000 0.196 35 E C 2.336 178.899 176.600 -0.062 0.000 1.003 35 E CA 1.358 57.726 56.400 -0.053 0.000 0.809 35 E CB -0.163 29.525 29.700 -0.019 0.000 0.755 35 E HN 0.464 nan 8.360 nan 0.000 0.449 36 E N 0.814 120.992 120.200 -0.036 0.000 2.048 36 E HA -0.227 4.123 4.350 0.000 0.000 0.202 36 E C 1.902 178.457 176.600 -0.075 0.000 1.021 36 E CA 1.515 57.897 56.400 -0.031 0.000 0.825 36 E CB -0.248 29.449 29.700 -0.006 0.000 0.756 36 E HN 0.143 nan 8.360 nan 0.000 0.454 37 I N 0.232 120.730 120.570 -0.120 0.000 2.053 37 I HA -0.310 3.860 4.170 0.000 0.000 0.236 37 I C 2.332 178.324 176.117 -0.208 0.000 1.038 37 I CA 1.103 62.285 61.300 -0.197 0.000 1.304 37 I CB -1.471 36.344 38.000 -0.308 0.000 1.023 37 I HN 0.245 nan 8.210 nan 0.000 0.395 38 L N 0.864 121.945 121.223 -0.237 0.000 1.997 38 L HA -0.297 4.043 4.340 0.000 0.000 0.227 38 L C 2.974 179.775 176.870 -0.114 0.000 1.087 38 L CA 2.567 57.290 54.840 -0.195 0.000 0.797 38 L CB -1.595 40.360 42.059 -0.173 0.000 0.902 38 L HN 0.542 nan 8.230 nan 0.000 0.441 39 Q N -0.664 119.091 119.800 -0.076 0.000 2.124 39 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 39 Q C 1.049 177.051 176.000 0.004 0.000 0.977 39 Q CA 0.980 56.765 55.803 -0.030 0.000 0.850 39 Q CB -0.543 28.185 28.738 -0.017 0.000 0.901 39 Q HN 0.462 nan 8.270 nan 0.000 0.429 40 A N 2.033 124.856 122.820 0.004 0.000 2.498 40 A HA -0.007 4.313 4.320 0.000 0.000 0.239 40 A C 0.269 177.927 177.584 0.124 0.000 1.068 40 A CA -0.052 52.031 52.037 0.078 0.000 0.766 40 A CB 0.312 19.328 19.000 0.026 0.000 1.003 40 A HN 0.287 nan 8.150 nan 0.000 0.497 41 D N 0.555 121.089 120.400 0.223 0.000 2.183 41 D HA -0.122 4.519 4.640 0.000 0.000 0.203 41 D C 1.322 177.831 176.300 0.348 0.000 0.969 41 D CA 1.784 55.922 54.000 0.231 0.000 0.842 41 D CB -0.123 40.779 40.800 0.170 0.000 0.957 41 D HN 0.876 nan 8.370 nan 0.000 0.484 42 H N -0.566 118.630 119.070 0.210 0.000 2.553 42 H HA 0.156 4.713 4.556 0.000 0.000 0.265 42 H C 0.244 175.853 175.328 0.468 0.000 0.964 42 H CA -0.282 55.946 56.048 0.300 0.000 1.156 42 H CB 0.032 29.913 29.762 0.198 0.000 1.411 42 H HN -0.025 nan 8.280 nan 0.000 0.558 43 L N 1.741 122.914 121.223 -0.084 0.000 2.322 43 L HA 0.675 5.015 4.340 0.000 0.000 0.279 43 L C -0.111 176.621 176.870 -0.229 0.000 1.036 43 L CA -0.655 54.092 54.840 -0.155 0.000 0.807 43 L CB 1.657 43.520 42.059 -0.326 0.000 1.226 43 L HN 0.437 nan 8.230 nan 0.000 0.433 44 A N 1.864 124.359 122.820 -0.543 0.000 2.572 44 A HA 0.889 5.209 4.320 0.000 0.000 0.295 44 A C -0.982 176.131 177.584 -0.784 0.000 1.072 44 A CA -0.426 51.020 52.037 -0.986 0.000 0.691 44 A CB 1.717 19.447 19.000 -2.116 0.000 1.291 44 A HN 0.532 nan 8.150 nan 0.000 0.404 45 S N -0.478 114.636 115.700 -0.977 0.000 2.599 45 S HA 0.899 5.369 4.470 0.000 0.000 0.287 45 S C -1.544 172.429 174.600 -1.046 0.000 1.105 45 S CA -0.239 57.590 58.200 -0.619 0.000 0.899 45 S CB 0.929 63.889 63.200 -0.399 0.000 1.100 45 S HN 0.504 nan 8.310 nan 0.000 0.482 46 F N 1.669 121.626 119.950 0.012 0.000 2.556 46 F HA 0.598 5.125 4.527 0.000 0.000 0.314 46 F C -0.455 175.394 175.800 0.083 0.000 1.106 46 F CA -0.885 57.104 58.000 -0.018 0.000 0.911 46 F CB 1.204 40.190 39.000 -0.024 0.000 1.190 46 F HN 0.217 nan 8.300 nan 0.000 0.448 47 I N 2.207 122.838 120.570 0.102 0.000 2.530 47 I HA 0.592 4.762 4.170 0.000 0.000 0.297 47 I C -0.207 175.925 176.117 0.026 0.000 1.011 47 I CA -1.175 60.168 61.300 0.072 0.000 1.107 47 I CB 1.538 39.450 38.000 -0.147 0.000 1.285 47 I HN 0.674 nan 8.210 nan 0.000 0.436 48 A N 7.526 130.366 122.820 0.033 0.000 2.273 48 A HA 0.676 4.996 4.320 0.000 0.000 0.320 48 A C -0.194 177.345 177.584 -0.074 0.000 1.358 48 A CA -0.589 51.437 52.037 -0.019 0.000 0.910 48 A CB 0.330 19.313 19.000 -0.030 0.000 1.159 48 A HN 0.575 nan 8.150 nan 0.000 0.526 49 M N 1.911 121.467 119.600 -0.073 0.000 2.233 49 M HA 0.593 5.073 4.480 0.000 0.000 0.355 49 M C 0.129 176.387 176.300 -0.071 0.000 1.191 49 M CA -0.334 54.908 55.300 -0.096 0.000 1.101 49 M CB 0.968 33.535 32.600 -0.055 0.000 1.592 49 M HN 0.751 nan 8.290 nan 0.000 0.461 50 A N 2.233 124.995 122.820 -0.096 0.000 2.381 50 A HA 0.569 4.889 4.320 0.000 0.000 0.299 50 A C -0.375 177.195 177.584 -0.023 0.000 1.049 50 A CA -0.559 51.452 52.037 -0.044 0.000 0.715 50 A CB 0.701 19.664 19.000 -0.063 0.000 1.222 50 A HN 0.844 nan 8.150 nan 0.000 0.428 51 D N 1.703 122.109 120.400 0.010 0.000 2.755 51 D HA -0.156 4.484 4.640 0.000 0.000 0.227 51 D C 1.380 177.684 176.300 0.007 0.000 1.211 51 D CA 2.861 56.870 54.000 0.015 0.000 0.663 51 D CB -0.929 39.885 40.800 0.023 0.000 0.983 51 D HN 1.997 nan 8.370 nan 0.000 0.407 52 G N -1.866 106.933 108.800 -0.001 0.000 2.196 52 G HA2 -0.286 3.674 3.960 0.000 0.000 0.268 52 G HA3 -0.286 3.674 3.960 0.000 0.000 0.268 52 G C 0.422 175.289 174.900 -0.054 0.000 0.975 52 G CA 0.466 45.564 45.100 -0.004 0.000 0.648 52 G HN 0.703 nan 8.290 nan 0.000 0.538 53 V N 0.136 119.991 119.914 -0.098 0.000 2.864 53 V HA 0.821 4.941 4.120 0.000 0.000 0.314 53 V C 0.417 176.366 176.094 -0.241 0.000 1.073 53 V CA -0.279 61.929 62.300 -0.154 0.000 0.956 53 V CB 2.024 33.820 31.823 -0.046 0.000 1.023 53 V HN 1.170 nan 8.190 nan 0.000 0.435 54 A N 4.962 127.613 122.820 -0.282 0.000 2.310 54 A HA 0.531 4.851 4.320 0.000 0.000 0.300 54 A C 0.486 177.991 177.584 -0.131 0.000 1.269 54 A CA -0.138 51.789 52.037 -0.184 0.000 0.909 54 A CB -0.199 18.753 19.000 -0.079 0.000 1.144 54 A HN 0.968 nan 8.150 nan 0.000 0.540 55 I N 0.328 120.764 120.570 -0.223 0.000 4.018 55 I HA 0.571 4.741 4.170 0.000 0.000 0.337 55 I C 0.607 176.606 176.117 -0.195 0.000 1.327 55 I CA 0.069 61.154 61.300 -0.358 0.000 1.100 55 I CB 0.438 37.850 38.000 -0.979 0.000 1.025 55 I HN 0.544 nan 8.210 nan 0.000 0.396 56 G N 1.592 110.373 108.800 -0.032 0.000 2.616 56 G HA2 0.510 4.470 3.960 0.000 0.000 0.294 56 G HA3 0.510 4.470 3.960 0.000 0.000 0.294 56 G C -1.555 173.455 174.900 0.183 0.000 1.489 56 G CA -0.552 44.564 45.100 0.027 0.000 0.836 56 G HN 0.291 nan 8.290 nan 0.000 0.527 57 F N -0.523 119.500 119.950 0.123 0.000 2.685 57 F HA 0.948 5.475 4.527 0.000 0.000 0.315 57 F C -0.554 175.366 175.800 0.200 0.000 1.126 57 F CA -1.261 56.851 58.000 0.186 0.000 0.950 57 F CB 1.666 40.832 39.000 0.277 0.000 1.360 57 F HN 1.189 nan 8.300 nan 0.000 0.469 58 A N 1.344 124.320 122.820 0.261 0.000 2.455 58 A HA 0.631 4.951 4.320 0.000 0.000 0.300 58 A C -2.174 175.721 177.584 0.517 0.000 1.040 58 A CA -0.651 51.501 52.037 0.191 0.000 0.697 58 A CB 1.354 20.457 19.000 0.172 0.000 1.265 58 A HN 0.684 nan 8.150 nan 0.000 0.407 59 D N 1.748 122.444 120.400 0.494 0.000 2.441 59 D HA 0.583 5.223 4.640 0.000 0.000 0.231 59 D C -0.007 176.515 176.300 0.371 0.000 1.073 59 D CA 0.420 54.719 54.000 0.498 0.000 0.850 59 D CB 1.635 42.816 40.800 0.635 0.000 1.062 59 D HN 0.765 nan 8.370 nan 0.000 0.524 60 A N 1.785 124.784 122.820 0.300 0.000 2.320 60 A HA 0.779 5.099 4.320 0.000 0.000 0.334 60 A C 0.088 177.874 177.584 0.337 0.000 1.147 60 A CA -0.542 51.715 52.037 0.366 0.000 0.820 60 A CB 1.215 20.512 19.000 0.494 0.000 1.218 60 A HN 0.432 nan 8.150 nan 0.000 0.482 61 S N 0.665 116.656 115.700 0.485 0.000 2.627 61 S HA 0.759 5.229 4.470 0.000 0.000 0.283 61 S C -1.040 173.884 174.600 0.540 0.000 1.127 61 S CA -0.538 57.933 58.200 0.452 0.000 0.863 61 S CB 1.060 64.427 63.200 0.279 0.000 1.121 61 S HN 0.644 nan 8.310 nan 0.000 0.479 62 I N 2.079 122.936 120.570 0.478 0.000 2.355 62 I HA 0.457 4.627 4.170 0.000 0.000 0.288 62 I C -0.096 176.219 176.117 0.330 0.000 0.999 62 I CA -0.672 60.823 61.300 0.325 0.000 1.163 62 I CB 1.213 39.329 38.000 0.192 0.000 1.316 62 I HN 0.559 nan 8.210 nan 0.000 0.454 63 R N 5.946 126.593 120.500 0.244 0.000 2.265 63 R HA 0.298 4.638 4.340 0.000 0.000 0.319 63 R C 0.159 176.502 176.300 0.072 0.000 1.006 63 R CA -0.525 55.691 56.100 0.192 0.000 0.880 63 R CB 1.135 31.550 30.300 0.192 0.000 1.077 63 R HN 0.660 nan 8.270 nan 0.000 0.454 64 H N 0.294 119.411 119.070 0.077 0.000 2.652 64 H HA 0.136 4.692 4.556 0.000 0.000 0.274 64 H C -0.442 174.924 175.328 0.063 0.000 1.021 64 H CA 0.097 56.177 56.048 0.053 0.000 1.187 64 H CB 0.929 30.704 29.762 0.021 0.000 1.505 64 H HN 0.539 nan 8.280 nan 0.000 0.530 65 D N -0.588 119.890 120.400 0.129 0.000 2.539 65 D HA 0.032 4.672 4.640 0.000 0.000 0.276 65 D C -0.110 176.274 176.300 0.139 0.000 1.206 65 D CA -0.544 53.537 54.000 0.135 0.000 1.081 65 D CB 0.609 41.488 40.800 0.132 0.000 1.142 65 D HN 0.005 nan 8.370 nan 0.000 0.595 66 Y N 0.063 120.406 120.300 0.072 0.000 2.550 66 Y HA 0.315 4.866 4.550 0.000 0.000 0.343 66 Y C -0.510 175.455 175.900 0.109 0.000 1.245 66 Y CA 0.119 58.263 58.100 0.073 0.000 1.462 66 Y CB 0.426 38.924 38.460 0.063 0.000 1.340 66 Y HN -0.059 nan 8.280 nan 0.000 0.604 67 V N 5.957 125.382 119.914 -0.814 0.000 2.498 67 V HA 0.119 4.239 4.120 0.000 0.000 0.283 67 V C -0.894 174.878 176.094 -0.537 0.000 1.015 67 V CA -1.428 60.630 62.300 -0.405 0.000 0.867 67 V CB 1.075 32.867 31.823 -0.053 0.000 1.025 67 V HN 0.835 nan 8.190 nan 0.000 0.441 68 N N 3.508 122.042 118.700 -0.275 0.000 2.034 68 N HA 0.192 4.932 4.740 0.000 0.000 0.293 68 N C 1.306 176.801 175.510 -0.024 0.000 1.336 68 N CA 1.846 54.865 53.050 -0.051 0.000 0.819 68 N CB 0.273 38.850 38.487 0.149 0.000 1.071 68 N HN 1.184 nan 8.380 nan 0.000 0.495 69 G N 0.712 109.512 108.800 -0.001 0.000 2.159 69 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 69 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 69 G C 0.069 174.964 174.900 -0.009 0.000 0.977 69 G CA 0.127 45.240 45.100 0.022 0.000 0.652 69 G HN 0.683 nan 8.290 nan 0.000 0.531 70 C N 0.404 119.661 119.300 -0.071 0.000 2.435 70 C HA 0.670 5.130 4.460 0.000 0.000 0.333 70 C C 1.147 176.122 174.990 -0.026 0.000 1.202 70 C CA -0.281 58.700 59.018 -0.061 0.000 1.830 70 C CB 1.544 29.230 27.740 -0.090 0.000 2.326 70 C HN 0.439 nan 8.230 nan 0.000 0.507 71 D N 0.396 120.793 120.400 -0.006 0.000 2.379 71 D HA 0.037 4.677 4.640 0.000 0.000 0.218 71 D C 0.919 177.226 176.300 0.012 0.000 1.006 71 D CA 0.726 54.737 54.000 0.018 0.000 0.893 71 D CB 0.241 41.049 40.800 0.013 0.000 1.019 71 D HN 0.661 nan 8.370 nan 0.000 0.503 72 S N -0.711 114.982 115.700 -0.011 0.000 2.739 72 S HA 0.652 5.122 4.470 0.000 0.000 0.306 72 S C -0.226 174.349 174.600 -0.041 0.000 1.115 72 S CA -0.681 57.507 58.200 -0.020 0.000 0.985 72 S CB 2.780 65.964 63.200 -0.027 0.000 1.133 72 S HN -0.043 nan 8.310 nan 0.000 0.541 73 S N 1.145 116.809 115.700 -0.060 0.000 2.546 73 S HA 0.716 5.186 4.470 0.000 0.000 0.274 73 S C -2.957 171.550 174.600 -0.155 0.000 1.121 73 S CA -1.253 56.871 58.200 -0.126 0.000 0.887 73 S CB 1.329 64.461 63.200 -0.115 0.000 1.094 73 S HN 0.760 nan 8.310 nan 0.000 0.474 74 P HA 0.512 nan 4.420 nan 0.000 0.279 74 P C -1.112 176.102 177.300 -0.142 0.000 1.276 74 P CA -0.515 62.371 63.100 -0.357 0.000 0.801 74 P CB 0.607 32.016 31.700 -0.486 0.000 1.127 75 V N -0.379 119.494 119.914 -0.067 0.000 2.680 75 V HA 0.277 4.397 4.120 0.000 0.000 0.309 75 V C 0.145 176.291 176.094 0.086 0.000 1.052 75 V CA -0.941 61.367 62.300 0.013 0.000 0.908 75 V CB 1.875 33.732 31.823 0.057 0.000 1.001 75 V HN 0.255 nan 8.190 nan 0.000 0.431 76 V N 3.510 123.471 119.914 0.078 0.000 2.353 76 V HA 0.376 4.496 4.120 0.000 0.000 0.264 76 V C -0.395 175.826 176.094 0.213 0.000 1.049 76 V CA -0.127 62.272 62.300 0.164 0.000 0.896 76 V CB 0.286 32.193 31.823 0.139 0.000 1.025 76 V HN 0.686 nan 8.190 nan 0.000 0.475 77 F N 4.566 124.645 119.950 0.215 0.000 2.399 77 F HA 0.604 5.131 4.527 0.000 0.000 0.334 77 F C -0.015 175.926 175.800 0.234 0.000 1.097 77 F CA -0.721 57.400 58.000 0.202 0.000 1.076 77 F CB 1.680 40.778 39.000 0.164 0.000 1.162 77 F HN 0.404 nan 8.300 nan 0.000 0.495 78 L N 5.959 127.358 121.223 0.293 0.000 2.288 78 L HA 0.276 4.616 4.340 0.000 0.000 0.283 78 L C 0.833 177.996 176.870 0.487 0.000 1.072 78 L CA 0.151 55.187 54.840 0.326 0.000 0.862 78 L CB 0.323 42.461 42.059 0.131 0.000 1.245 78 L HN 0.615 nan 8.230 nan 0.000 0.432 79 E N 3.403 123.888 120.200 0.475 0.000 2.208 79 E HA 0.181 4.531 4.350 0.000 0.000 0.193 79 E C 0.632 177.488 176.600 0.427 0.000 0.988 79 E CA 0.704 57.347 56.400 0.406 0.000 0.828 79 E CB 0.300 30.186 29.700 0.310 0.000 0.763 79 E HN 0.695 nan 8.360 nan 0.000 0.478 80 G N 0.639 109.666 108.800 0.378 0.000 2.691 80 G HA2 0.465 4.425 3.960 0.000 0.000 0.298 80 G HA3 0.465 4.425 3.960 0.000 0.000 0.298 80 G C -1.614 173.307 174.900 0.036 0.000 1.471 80 G CA -0.476 44.776 45.100 0.253 0.000 0.912 80 G HN -0.007 nan 8.290 nan 0.000 0.553 81 I N 1.424 121.890 120.570 -0.174 0.000 2.752 81 I HA 0.888 5.058 4.170 0.000 0.000 0.295 81 I C -2.126 173.783 176.117 -0.348 0.000 1.219 81 I CA -1.404 59.717 61.300 -0.298 0.000 1.030 81 I CB 2.119 40.022 38.000 -0.162 0.000 1.259 81 I HN 0.606 nan 8.210 nan 0.000 0.423 82 F N 6.932 126.476 119.950 -0.677 0.000 2.639 82 F HA 0.595 5.122 4.527 0.000 0.000 0.320 82 F C -1.920 173.685 175.800 -0.325 0.000 1.128 82 F CA -0.393 57.314 58.000 -0.488 0.000 1.037 82 F CB 1.393 40.073 39.000 -0.533 0.000 1.288 82 F HN 0.097 nan 8.300 nan 0.000 0.463 83 V N 6.520 125.888 119.914 -0.910 0.000 2.588 83 V HA 0.386 4.506 4.120 0.000 0.000 0.304 83 V C -0.047 175.581 176.094 -0.776 0.000 1.042 83 V CA -1.018 60.924 62.300 -0.597 0.000 0.877 83 V CB 1.840 33.473 31.823 -0.317 0.000 0.996 83 V HN 0.770 nan 8.190 nan 0.000 0.425 84 L N 6.423 127.402 121.223 -0.407 0.000 2.628 84 L HA -0.033 4.307 4.340 0.000 0.000 0.292 84 L C -1.167 175.640 176.870 -0.105 0.000 1.250 84 L CA -0.577 54.160 54.840 -0.172 0.000 0.892 84 L CB 0.215 42.321 42.059 0.078 0.000 1.138 84 L HN 0.479 nan 8.230 nan 0.000 0.502 85 P HA -0.224 nan 4.420 nan 0.000 0.216 85 P C 1.122 178.413 177.300 -0.015 0.000 1.167 85 P CA 1.676 64.740 63.100 -0.061 0.000 0.914 85 P CB 0.059 31.754 31.700 -0.010 0.000 0.793 86 S N -2.403 113.319 115.700 0.036 0.000 2.889 86 S HA -0.016 4.454 4.470 0.000 0.000 0.235 86 S C 0.457 174.935 174.600 -0.204 0.000 0.978 86 S CA 0.650 58.820 58.200 -0.050 0.000 1.010 86 S CB -1.497 61.685 63.200 -0.030 0.000 0.799 86 S HN 0.109 nan 8.310 nan 0.000 0.534 87 F N 0.224 120.121 119.950 -0.088 0.000 3.051 87 F HA 0.312 4.839 4.527 0.000 0.000 0.341 87 F C 0.665 176.403 175.800 -0.103 0.000 1.227 87 F CA -0.891 57.058 58.000 -0.084 0.000 1.030 87 F CB 0.525 39.476 39.000 -0.081 0.000 1.381 87 F HN -0.024 nan 8.300 nan 0.000 0.507 88 R N 0.620 121.127 120.500 0.013 0.000 2.560 88 R HA 0.424 4.764 4.340 0.000 0.000 0.270 88 R C -0.028 176.248 176.300 -0.041 0.000 1.074 88 R CA -0.448 55.628 56.100 -0.041 0.000 1.140 88 R CB 0.202 30.449 30.300 -0.088 0.000 1.073 88 R HN 0.208 nan 8.270 nan 0.000 0.527 89 Q N 0.676 120.449 119.800 -0.044 0.000 2.451 89 Q HA -0.220 4.120 4.340 0.000 0.000 0.334 89 Q C -0.453 175.531 176.000 -0.028 0.000 1.462 89 Q CA 0.607 56.388 55.803 -0.038 0.000 0.876 89 Q CB -0.810 27.904 28.738 -0.041 0.000 1.125 89 Q HN 0.645 nan 8.270 nan 0.000 0.358 90 R N -1.169 119.323 120.500 -0.014 0.000 2.395 90 R HA 0.211 4.551 4.340 0.000 0.000 0.280 90 R C 0.850 177.153 176.300 0.005 0.000 0.742 90 R CA 0.281 56.381 56.100 -0.000 0.000 0.969 90 R CB 0.956 31.268 30.300 0.020 0.000 1.679 90 R HN 0.515 nan 8.270 nan 0.000 0.480 91 G N 0.644 109.439 108.800 -0.008 0.000 2.157 91 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 91 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 91 G C 0.775 175.667 174.900 -0.014 0.000 0.979 91 G CA 0.370 45.463 45.100 -0.012 0.000 0.650 91 G HN 0.076 nan 8.290 nan 0.000 0.529 92 V N 0.939 120.846 119.914 -0.011 0.000 2.237 92 V HA -0.023 4.097 4.120 0.000 0.000 0.245 92 V C 3.254 179.318 176.094 -0.050 0.000 1.046 92 V CA 3.095 65.382 62.300 -0.022 0.000 1.007 92 V CB -1.211 30.599 31.823 -0.021 0.000 0.638 92 V HN 1.006 nan 8.190 nan 0.000 0.445 93 A N -0.464 122.312 122.820 -0.075 0.000 1.978 93 A HA -0.289 4.031 4.320 0.000 0.000 0.220 93 A C 2.319 179.860 177.584 -0.072 0.000 1.170 93 A CA 2.274 54.253 52.037 -0.096 0.000 0.636 93 A CB -0.546 18.377 19.000 -0.129 0.000 0.810 93 A HN 0.560 nan 8.150 nan 0.000 0.448 94 K N -0.466 119.902 120.400 -0.054 0.000 2.009 94 K HA -0.220 4.100 4.320 0.000 0.000 0.210 94 K C 2.287 178.865 176.600 -0.036 0.000 1.049 94 K CA 1.869 58.134 56.287 -0.037 0.000 0.929 94 K CB -0.215 32.268 32.500 -0.028 0.000 0.714 94 K HN 0.670 nan 8.250 nan 0.000 0.440 95 Q N 0.353 120.132 119.800 -0.036 0.000 2.079 95 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 95 Q C 2.336 178.300 176.000 -0.061 0.000 0.974 95 Q CA 1.211 56.990 55.803 -0.039 0.000 0.840 95 Q CB -0.094 28.630 28.738 -0.024 0.000 0.898 95 Q HN 0.318 nan 8.270 nan 0.000 0.430 96 L N 0.281 121.472 121.223 -0.054 0.000 1.990 96 L HA -0.261 4.079 4.340 0.000 0.000 0.213 96 L C 2.347 179.154 176.870 -0.105 0.000 1.072 96 L CA 1.163 55.967 54.840 -0.061 0.000 0.755 96 L CB -0.400 41.639 42.059 -0.033 0.000 0.889 96 L HN 0.220 nan 8.230 nan 0.000 0.432 97 I N -0.280 120.252 120.570 -0.064 0.000 2.264 97 I HA -0.297 3.873 4.170 0.000 0.000 0.248 97 I C 2.665 178.752 176.117 -0.051 0.000 1.111 97 I CA 1.441 62.725 61.300 -0.026 0.000 1.382 97 I CB -0.496 37.528 38.000 0.040 0.000 1.060 97 I HN 0.204 nan 8.210 nan 0.000 0.418 98 A N 0.285 123.064 122.820 -0.067 0.000 1.883 98 A HA -0.185 4.135 4.320 0.000 0.000 0.217 98 A C 2.462 179.969 177.584 -0.128 0.000 1.186 98 A CA 1.909 53.901 52.037 -0.076 0.000 0.624 98 A CB -1.118 17.846 19.000 -0.060 0.000 0.822 98 A HN 0.415 nan 8.150 nan 0.000 0.444 99 A N -0.968 121.723 122.820 -0.214 0.000 2.172 99 A HA 0.162 4.482 4.320 0.000 0.000 0.216 99 A C 1.937 179.108 177.584 -0.688 0.000 1.154 99 A CA 1.485 53.297 52.037 -0.376 0.000 0.701 99 A CB -0.451 18.297 19.000 -0.420 0.000 0.789 99 A HN 0.377 nan 8.150 nan 0.000 0.465 100 V N -0.701 118.910 119.914 -0.505 0.000 3.174 100 V HA -0.139 3.981 4.120 0.000 0.000 0.254 100 V C 2.435 178.569 176.094 0.067 0.000 1.120 100 V CA 1.663 63.787 62.300 -0.294 0.000 1.114 100 V CB -0.168 31.633 31.823 -0.037 0.000 0.756 100 V HN 0.795 nan 8.190 nan 0.000 0.467 101 Q N 0.669 120.467 119.800 -0.003 0.000 2.062 101 Q HA -0.167 4.173 4.340 0.000 0.000 0.196 101 Q C 2.431 178.450 176.000 0.031 0.000 0.967 101 Q CA 1.389 57.207 55.803 0.026 0.000 0.832 101 Q CB -0.110 28.612 28.738 -0.025 0.000 0.899 101 Q HN 0.504 nan 8.270 nan 0.000 0.442 102 R N -0.564 119.942 120.500 0.011 0.000 2.127 102 R HA -0.198 4.142 4.340 0.000 0.000 0.238 102 R C 1.882 178.253 176.300 0.118 0.000 1.134 102 R CA 1.721 57.842 56.100 0.035 0.000 0.975 102 R CB -0.419 29.891 30.300 0.016 0.000 0.865 102 R HN 0.503 nan 8.270 nan 0.000 0.447 103 W N 0.074 121.364 121.300 -0.016 0.000 2.409 103 W HA 0.081 4.741 4.660 -0.000 0.000 0.299 103 W C 1.814 178.393 176.519 0.099 0.000 1.203 103 W CA 1.596 59.001 57.345 0.099 0.000 1.298 103 W CB -0.667 28.950 29.460 0.263 0.000 1.127 103 W HN 0.098 nan 8.180 nan 0.000 0.528 104 G N -0.737 108.038 108.800 -0.041 0.000 2.511 104 G HA2 -0.132 3.829 3.960 0.000 0.000 0.217 104 G HA3 -0.132 3.829 3.960 0.000 0.000 0.217 104 G C 1.396 176.185 174.900 -0.185 0.000 1.133 104 G CA 1.333 46.271 45.100 -0.270 0.000 0.792 104 G HN 0.273 nan 8.290 nan 0.000 0.539 105 T N 1.062 115.560 114.554 -0.093 0.000 2.698 105 T HA -0.103 4.247 4.350 0.000 0.000 0.260 105 T C 2.092 176.739 174.700 -0.089 0.000 1.044 105 T CA 1.042 63.098 62.100 -0.073 0.000 1.149 105 T CB -0.363 68.482 68.868 -0.038 0.000 0.864 105 T HN 0.409 nan 8.240 nan 0.000 0.419 106 N N 0.641 119.295 118.700 -0.077 0.000 2.651 106 N HA -0.066 4.674 4.740 0.000 0.000 0.193 106 N C 1.249 176.686 175.510 -0.121 0.000 1.149 106 N CA 0.524 53.535 53.050 -0.065 0.000 0.933 106 N CB 0.064 38.546 38.487 -0.008 0.000 0.974 106 N HN 0.221 nan 8.380 nan 0.000 0.448 107 K N -0.667 119.610 120.400 -0.206 0.000 2.506 107 K HA 0.151 4.471 4.320 0.000 0.000 0.204 107 K C 0.728 177.244 176.600 -0.139 0.000 1.045 107 K CA 0.092 56.243 56.287 -0.226 0.000 1.074 107 K CB 0.677 32.889 32.500 -0.481 0.000 0.842 107 K HN 0.113 nan 8.250 nan 0.000 0.514 108 G N 0.257 108.996 108.800 -0.102 0.000 2.234 108 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 108 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 108 G C 0.178 175.036 174.900 -0.069 0.000 0.997 108 G CA 0.001 45.062 45.100 -0.065 0.000 0.623 108 G HN 0.324 nan 8.290 nan 0.000 0.514 109 C N 1.636 120.880 119.300 -0.093 0.000 2.651 109 C HA 0.425 4.885 4.460 0.000 0.000 0.410 109 C C 1.989 176.942 174.990 -0.062 0.000 1.372 109 C CA 0.246 59.217 59.018 -0.079 0.000 1.707 109 C CB 0.117 27.808 27.740 -0.082 0.000 2.501 109 C HN 0.580 nan 8.230 nan 0.000 0.598 110 R N 0.836 121.304 120.500 -0.055 0.000 2.115 110 R HA -0.015 4.325 4.340 0.000 0.000 0.226 110 R C 0.339 176.608 176.300 -0.053 0.000 1.100 110 R CA 1.016 57.086 56.100 -0.049 0.000 0.980 110 R CB 0.204 30.480 30.300 -0.041 0.000 0.875 110 R HN 0.786 nan 8.270 nan 0.000 0.445 111 E N -0.190 119.980 120.200 -0.051 0.000 2.317 111 E HA 0.266 4.616 4.350 0.000 0.000 0.270 111 E C -1.306 175.270 176.600 -0.041 0.000 0.885 111 E CA -0.580 55.787 56.400 -0.055 0.000 0.760 111 E CB 2.527 32.198 29.700 -0.048 0.000 1.227 111 E HN -0.063 nan 8.360 nan 0.000 0.434 112 M N 2.726 122.296 119.600 -0.049 0.000 2.047 112 M HA 0.530 5.010 4.480 0.000 0.000 0.342 112 M C -1.012 175.320 176.300 0.055 0.000 1.058 112 M CA -0.337 54.969 55.300 0.012 0.000 0.991 112 M CB 0.594 33.208 32.600 0.024 0.000 1.474 112 M HN 0.760 nan 8.290 nan 0.000 0.419 113 A N 3.520 126.272 122.820 -0.113 0.000 2.242 113 A HA 0.885 5.205 4.320 0.000 0.000 0.304 113 A C -0.344 176.792 177.584 -0.747 0.000 1.100 113 A CA -0.388 51.435 52.037 -0.357 0.000 0.860 113 A CB 1.394 20.090 19.000 -0.506 0.000 1.168 113 A HN 0.806 nan 8.150 nan 0.000 0.503 114 S N -1.405 113.773 115.700 -0.871 0.000 2.643 114 S HA 0.548 5.018 4.470 0.000 0.000 0.266 114 S C -2.430 172.050 174.600 -0.199 0.000 1.130 114 S CA 0.047 57.845 58.200 -0.671 0.000 0.817 114 S CB 1.310 64.319 63.200 -0.320 0.000 1.107 114 S HN 1.447 nan 8.310 nan 0.000 0.471 115 D N -0.325 120.109 120.400 0.057 0.000 2.609 115 D HA 0.695 5.335 4.640 0.000 0.000 0.239 115 D C -0.850 175.406 176.300 -0.074 0.000 1.229 115 D CA -0.323 53.693 54.000 0.028 0.000 0.808 115 D CB 1.638 42.587 40.800 0.249 0.000 1.448 115 D HN 0.509 nan 8.370 nan 0.000 0.433 116 T N -0.572 113.913 114.554 -0.115 0.000 2.843 116 T HA 0.598 4.948 4.350 0.000 0.000 0.302 116 T C -1.356 173.324 174.700 -0.034 0.000 1.232 116 T CA -0.645 61.404 62.100 -0.085 0.000 1.009 116 T CB 1.420 70.192 68.868 -0.161 0.000 1.254 116 T HN 0.510 nan 8.240 nan 0.000 0.504 117 S N 1.649 117.341 115.700 -0.014 0.000 2.562 117 S HA 0.438 4.908 4.470 0.000 0.000 0.275 117 S C -1.673 172.925 174.600 -0.003 0.000 1.281 117 S CA -1.424 56.776 58.200 0.000 0.000 1.045 117 S CB 0.965 64.168 63.200 0.005 0.000 0.962 117 S HN 0.496 nan 8.310 nan 0.000 0.503 118 P HA -0.080 nan 4.420 nan 0.000 0.215 118 P C 0.743 178.045 177.300 0.004 0.000 1.153 118 P CA 1.143 64.247 63.100 0.005 0.000 0.853 118 P CB 0.068 31.775 31.700 0.012 0.000 0.788 119 E N -1.247 118.956 120.200 0.005 0.000 2.331 119 E HA -0.119 4.231 4.350 0.000 0.000 0.199 119 E C 0.725 177.327 176.600 0.002 0.000 1.008 119 E CA 0.596 56.999 56.400 0.004 0.000 0.843 119 E CB -1.060 28.643 29.700 0.005 0.000 0.761 119 E HN 0.154 nan 8.360 nan 0.000 0.507 120 N N 0.542 119.242 118.700 0.001 0.000 2.663 120 N HA 0.054 4.794 4.740 0.000 0.000 0.250 120 N C -0.120 175.391 175.510 0.003 0.000 1.129 120 N CA 0.156 53.206 53.050 0.001 0.000 0.995 120 N CB 0.519 39.006 38.487 -0.000 0.000 1.324 120 N HN -0.054 nan 8.380 nan 0.000 0.512 121 T N 2.506 117.062 114.554 0.004 0.000 2.851 121 T HA 0.062 4.412 4.350 0.000 0.000 0.262 121 T C 2.056 176.762 174.700 0.009 0.000 1.043 121 T CA 0.594 62.698 62.100 0.006 0.000 1.140 121 T CB 0.236 69.106 68.868 0.004 0.000 0.872 121 T HN 0.429 nan 8.240 nan 0.000 0.446 122 I N 1.269 121.841 120.570 0.003 0.000 2.179 122 I HA -0.194 3.976 4.170 0.000 0.000 0.242 122 I C 2.835 178.958 176.117 0.011 0.000 1.088 122 I CA 1.068 62.367 61.300 -0.002 0.000 1.357 122 I CB -0.476 37.514 38.000 -0.017 0.000 1.051 122 I HN 0.255 nan 8.210 nan 0.000 0.409 123 S N 0.371 116.086 115.700 0.024 0.000 2.353 123 S HA -0.295 4.176 4.470 0.000 0.000 0.222 123 S C 2.050 176.744 174.600 0.157 0.000 1.035 123 S CA 1.813 60.062 58.200 0.080 0.000 1.025 123 S CB -0.275 62.971 63.200 0.077 0.000 0.902 123 S HN 0.409 nan 8.310 nan 0.000 0.440 124 Q N 0.433 120.277 119.800 0.072 0.000 2.062 124 Q HA -0.221 4.119 4.340 0.000 0.000 0.209 124 Q C 2.370 178.418 176.000 0.081 0.000 0.996 124 Q CA 2.193 58.026 55.803 0.050 0.000 0.859 124 Q CB -0.186 28.560 28.738 0.013 0.000 0.920 124 Q HN 0.547 nan 8.270 nan 0.000 0.415 125 K N -0.385 120.046 120.400 0.053 0.000 1.985 125 K HA -0.155 4.165 4.320 0.000 0.000 0.210 125 K C 2.114 178.741 176.600 0.045 0.000 1.047 125 K CA 1.618 57.930 56.287 0.041 0.000 0.932 125 K CB -0.325 32.186 32.500 0.018 0.000 0.716 125 K HN 0.031 nan 8.250 nan 0.000 0.439 126 V N 1.220 121.147 119.914 0.021 0.000 2.250 126 V HA -0.330 3.790 4.120 0.000 0.000 0.253 126 V C 2.027 178.100 176.094 -0.036 0.000 1.065 126 V CA 2.226 64.507 62.300 -0.032 0.000 1.039 126 V CB -0.801 30.966 31.823 -0.093 0.000 0.647 126 V HN 0.347 nan 8.190 nan 0.000 0.446 127 H N -0.399 118.644 119.070 -0.045 0.000 2.387 127 H HA -0.151 4.405 4.556 0.000 0.000 0.299 127 H C 2.514 177.918 175.328 0.127 0.000 1.099 127 H CA 1.903 57.924 56.048 -0.044 0.000 1.315 127 H CB -0.082 29.582 29.762 -0.164 0.000 1.380 127 H HN 0.463 nan 8.280 nan 0.000 0.513 128 Q N -0.173 119.737 119.800 0.184 0.000 2.049 128 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 128 Q C 2.725 178.786 176.000 0.101 0.000 0.971 128 Q CA 1.046 56.932 55.803 0.138 0.000 0.833 128 Q CB -0.394 28.397 28.738 0.088 0.000 0.896 128 Q HN 0.518 nan 8.270 nan 0.000 0.434 129 A N 1.507 124.368 122.820 0.067 0.000 1.917 129 A HA -0.149 4.171 4.320 0.000 0.000 0.219 129 A C 1.964 179.575 177.584 0.045 0.000 1.182 129 A CA 1.190 53.250 52.037 0.039 0.000 0.633 129 A CB -0.739 18.270 19.000 0.015 0.000 0.819 129 A HN 0.323 nan 8.150 nan 0.000 0.448 130 L N -0.550 120.722 121.223 0.081 0.000 2.660 130 L HA 0.180 4.520 4.340 0.000 0.000 0.238 130 L C 1.402 178.319 176.870 0.078 0.000 1.161 130 L CA 0.364 55.261 54.840 0.095 0.000 0.937 130 L CB -0.910 41.237 42.059 0.148 0.000 1.122 130 L HN 0.624 nan 8.230 nan 0.000 0.435 131 G N 0.019 108.856 108.800 0.063 0.000 2.198 131 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 131 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 131 G C -0.136 174.718 174.900 -0.077 0.000 1.042 131 G CA -0.246 44.842 45.100 -0.020 0.000 0.791 131 G HN 0.236 nan 8.290 nan 0.000 0.502 132 F N 0.651 120.609 119.950 0.014 0.000 2.421 132 F HA 0.517 5.044 4.527 -0.000 0.000 0.337 132 F C 0.836 176.654 175.800 0.029 0.000 1.105 132 F CA -0.631 57.389 58.000 0.033 0.000 1.049 132 F CB 1.246 40.311 39.000 0.109 0.000 1.139 132 F HN 0.128 nan 8.300 nan 0.000 0.479 133 E N 1.646 121.946 120.200 0.167 0.000 2.175 133 E HA 0.154 4.504 4.350 0.000 0.000 0.278 133 E C -0.775 175.888 176.600 0.106 0.000 0.969 133 E CA -0.843 55.617 56.400 0.101 0.000 0.796 133 E CB 1.501 31.229 29.700 0.048 0.000 1.104 133 E HN 0.533 nan 8.360 nan 0.000 0.395 134 E N 2.475 122.720 120.200 0.075 0.000 2.328 134 E HA -0.033 4.317 4.350 0.000 0.000 0.265 134 E C 0.423 177.048 176.600 0.043 0.000 1.057 134 E CA 0.177 56.606 56.400 0.048 0.000 0.916 134 E CB 0.603 30.322 29.700 0.032 0.000 0.993 134 E HN 0.633 nan 8.360 nan 0.000 0.446 135 T N 1.387 115.967 114.554 0.043 0.000 2.925 135 T HA 0.011 4.361 4.350 0.000 0.000 0.245 135 T C 0.600 175.327 174.700 0.044 0.000 1.025 135 T CA 0.506 62.632 62.100 0.043 0.000 1.149 135 T CB -0.023 68.871 68.868 0.043 0.000 0.866 135 T HN 0.627 nan 8.240 nan 0.000 0.437 136 E N -0.180 120.050 120.200 0.050 0.000 2.407 136 E HA 0.526 4.876 4.350 0.000 0.000 0.279 136 E C -1.806 174.830 176.600 0.059 0.000 1.012 136 E CA -1.097 55.336 56.400 0.054 0.000 0.800 136 E CB 1.728 31.467 29.700 0.065 0.000 1.276 136 E HN 0.163 nan 8.360 nan 0.000 0.452 137 R N 0.839 121.371 120.500 0.053 0.000 2.637 137 R HA 0.711 5.051 4.340 0.000 0.000 0.291 137 R C -0.840 175.496 176.300 0.060 0.000 0.963 137 R CA -0.629 55.507 56.100 0.061 0.000 0.901 137 R CB 2.226 32.553 30.300 0.045 0.000 1.160 137 R HN 0.467 nan 8.270 nan 0.000 0.457 138 V N 0.208 120.172 119.914 0.083 0.000 3.216 138 V HA 0.622 4.742 4.120 0.000 0.000 0.302 138 V C -1.194 174.936 176.094 0.061 0.000 1.286 138 V CA -0.916 61.400 62.300 0.026 0.000 1.048 138 V CB 2.180 33.950 31.823 -0.088 0.000 1.081 138 V HN 0.673 nan 8.190 nan 0.000 0.442 139 I N 2.471 123.041 120.570 -0.000 0.000 2.412 139 I HA 0.556 4.726 4.170 0.000 0.000 0.296 139 I C -0.943 175.136 176.117 -0.064 0.000 0.987 139 I CA -0.321 60.990 61.300 0.018 0.000 1.180 139 I CB 1.745 39.751 38.000 0.009 0.000 1.340 139 I HN 0.565 nan 8.210 nan 0.000 0.455 140 F N 4.728 124.601 119.950 -0.130 0.000 2.483 140 F HA 0.580 5.107 4.527 0.000 0.000 0.329 140 F C -0.465 175.172 175.800 -0.273 0.000 1.064 140 F CA -0.404 57.570 58.000 -0.043 0.000 0.986 140 F CB 1.312 40.302 39.000 -0.016 0.000 1.218 140 F HN 0.188 nan 8.300 nan 0.000 0.484 141 Y N 0.171 120.588 120.300 0.195 0.000 2.581 141 Y HA 0.640 5.191 4.550 0.000 0.000 0.345 141 Y C -0.434 175.533 175.900 0.112 0.000 1.036 141 Y CA -1.336 56.833 58.100 0.116 0.000 1.042 141 Y CB 2.120 40.615 38.460 0.058 0.000 1.289 141 Y HN 0.437 nan 8.280 nan 0.000 0.471 142 R N 2.070 122.714 120.500 0.240 0.000 2.725 142 R HA 0.711 5.051 4.340 0.000 0.000 0.277 142 R C -1.875 174.499 176.300 0.124 0.000 0.987 142 R CA -0.881 55.308 56.100 0.148 0.000 0.901 142 R CB 2.266 32.621 30.300 0.093 0.000 1.207 142 R HN 0.837 nan 8.270 nan 0.000 0.463 143 K N 2.527 122.979 120.400 0.087 0.000 2.542 143 K HA 0.302 4.622 4.320 0.000 0.000 0.259 143 K C -1.445 175.183 176.600 0.046 0.000 0.932 143 K CA -0.810 55.514 56.287 0.063 0.000 0.820 143 K CB 2.091 34.623 32.500 0.052 0.000 1.345 143 K HN 0.613 nan 8.250 nan 0.000 0.432 144 R N 2.489 123.010 120.500 0.035 0.000 2.500 144 R HA 0.363 4.703 4.340 0.000 0.000 0.275 144 R C -0.636 175.678 176.300 0.022 0.000 1.051 144 R CA -0.416 55.700 56.100 0.026 0.000 1.088 144 R CB 0.832 31.144 30.300 0.021 0.000 1.063 144 R HN 0.713 nan 8.270 nan 0.000 0.511 145 C N 0.000 119.311 119.300 0.018 0.000 2.653 145 C HA 0.000 4.460 4.460 0.000 0.000 0.325 145 C CA 0.000 59.027 59.018 0.015 0.000 1.963 145 C CB 0.000 27.749 27.740 0.015 0.000 2.134 145 C HN 0.000 nan 8.230 nan 0.000 0.568