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 2on5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFA GRGLAEPIRQ IFALAGQKYE DVRYTFQEWP KHKDEMPFGQ DATA SEQUENCE IPVLEEDGKQ LAQSFAIARY LSRKFGFAGK TPFEEALVDS VADQYKDYIN DATA SEQUENCE EIRPYLRVVA GVDQGDPEKL FKELLLPARE KFFGFMKKFL EKSKSGYLVG DATA SEQUENCE DSVTYADLCL AEHTSGIAAK FPSIYDGFPE IKAHAEKVRS IPALKKWIET DATA SEQUENCE RPETKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 V N 3.032 122.965 119.914 0.032 0.000 2.720 2 V HA -0.029 4.086 4.120 -0.009 0.000 0.307 2 V C -0.506 175.550 176.094 -0.063 0.000 1.071 2 V CA 0.860 63.132 62.300 -0.047 0.000 1.199 2 V CB 0.219 31.994 31.823 -0.079 0.000 0.900 2 V HN 0.751 nan 8.190 nan 0.000 0.494 3 H N 6.492 125.423 119.070 -0.232 0.000 2.481 3 H HA 0.378 4.929 4.556 -0.008 0.000 0.333 3 H C -1.568 173.583 175.328 -0.295 0.000 1.066 3 H CA -0.555 55.390 56.048 -0.172 0.000 1.209 3 H CB 1.083 30.797 29.762 -0.080 0.000 1.445 3 H HN 0.719 nan 8.280 nan 0.000 0.488 4 Y N 3.737 123.785 120.300 -0.420 0.000 2.352 4 Y HA 0.238 4.783 4.550 -0.008 0.000 0.339 4 Y C 0.178 175.802 175.900 -0.460 0.000 0.992 4 Y CA -0.660 57.286 58.100 -0.256 0.000 1.100 4 Y CB 1.674 40.104 38.460 -0.049 0.000 1.192 4 Y HN 0.466 nan 8.280 nan 0.000 0.458 5 K N 4.434 124.817 120.400 -0.030 0.000 2.345 5 K HA 0.575 4.890 4.320 -0.009 0.000 0.255 5 K C -2.013 174.658 176.600 0.119 0.000 0.934 5 K CA -0.675 55.624 56.287 0.019 0.000 0.801 5 K CB 1.396 33.945 32.500 0.081 0.000 1.137 5 K HN 0.717 nan 8.250 nan 0.000 0.424 6 L N 3.931 125.236 121.223 0.138 0.000 2.349 6 L HA 0.474 4.809 4.340 -0.009 0.000 0.278 6 L C -1.272 175.633 176.870 0.059 0.000 0.996 6 L CA -0.355 54.565 54.840 0.133 0.000 0.825 6 L CB 2.095 44.265 42.059 0.185 0.000 1.243 6 L HN 0.769 nan 8.230 nan 0.000 0.412 7 T N 4.146 118.702 114.554 0.004 0.000 2.779 7 T HA 0.584 4.928 4.350 -0.009 0.000 0.280 7 T C -1.291 173.358 174.700 -0.086 0.000 0.987 7 T CA -0.210 61.801 62.100 -0.148 0.000 0.966 7 T CB 1.478 70.215 68.868 -0.219 0.000 0.933 7 T HN 0.529 nan 8.240 nan 0.000 0.442 8 Y N 1.845 121.932 120.300 -0.355 0.000 2.853 8 Y HA 0.592 5.137 4.550 -0.008 0.000 0.326 8 Y C -1.499 174.206 175.900 -0.324 0.000 1.384 8 Y CA -2.047 55.854 58.100 -0.332 0.000 1.077 8 Y CB 0.694 39.099 38.460 -0.091 0.000 1.395 8 Y HN 0.534 nan 8.280 nan 0.000 0.451 9 F N 1.445 120.982 119.950 -0.689 0.000 2.373 9 F HA 0.523 5.044 4.527 -0.009 0.000 0.302 9 F C 0.785 176.535 175.800 -0.084 0.000 1.247 9 F CA 0.036 57.860 58.000 -0.292 0.000 1.169 9 F CB 0.189 39.064 39.000 -0.208 0.000 1.309 9 F HN 0.484 nan 8.300 nan 0.000 0.537 10 A N 0.943 123.865 122.820 0.169 0.000 3.004 10 A HA 0.594 4.909 4.320 -0.009 0.000 0.286 10 A C 0.305 177.784 177.584 -0.176 0.000 1.632 10 A CA 0.609 52.659 52.037 0.022 0.000 1.339 10 A CB -1.355 17.645 19.000 0.000 0.000 1.136 10 A HN 0.948 nan 8.150 nan 0.000 0.577 11 G N 0.106 108.758 108.800 -0.247 0.000 2.441 11 G HA2 0.388 4.342 3.960 -0.009 0.000 0.294 11 G HA3 0.388 4.342 3.960 -0.009 0.000 0.294 11 G C 0.096 174.834 174.900 -0.270 0.000 1.393 11 G CA -0.702 43.918 45.100 -0.801 0.000 0.796 11 G HN 0.363 nan 8.290 nan 0.000 0.494 12 R N -0.434 119.897 120.500 -0.282 0.000 2.041 12 R HA 0.366 4.700 4.340 -0.009 0.000 0.221 12 R C 2.196 178.608 176.300 0.187 0.000 1.196 12 R CA 1.302 57.426 56.100 0.040 0.000 0.969 12 R CB -0.834 29.505 30.300 0.064 0.000 0.858 12 R HN 1.291 nan 8.270 nan 0.000 0.444 13 G N 1.302 110.310 108.800 0.347 0.000 2.629 13 G HA2 -0.367 3.587 3.960 -0.009 0.000 0.335 13 G HA3 -0.367 3.587 3.960 -0.009 0.000 0.335 13 G C 0.742 175.762 174.900 0.200 0.000 1.347 13 G CA 0.786 46.196 45.100 0.516 0.000 0.979 13 G HN 0.290 nan 8.290 nan 0.000 0.534 14 L N 0.897 122.139 121.223 0.032 0.000 2.376 14 L HA 0.198 4.532 4.340 -0.009 0.000 0.219 14 L C 3.239 179.916 176.870 -0.321 0.000 1.133 14 L CA 1.323 56.095 54.840 -0.113 0.000 0.816 14 L CB -0.538 41.480 42.059 -0.069 0.000 0.933 14 L HN 0.649 nan 8.230 nan 0.000 0.449 15 A N -0.212 122.194 122.820 -0.691 0.000 2.072 15 A HA -0.130 4.185 4.320 -0.009 0.000 0.216 15 A C 2.178 179.681 177.584 -0.136 0.000 1.156 15 A CA 0.958 52.725 52.037 -0.450 0.000 0.701 15 A CB -0.141 18.555 19.000 -0.507 0.000 0.816 15 A HN 0.316 nan 8.150 nan 0.000 0.458 16 E N 0.728 120.906 120.200 -0.038 0.000 2.072 16 E HA -0.086 4.258 4.350 -0.009 0.000 0.191 16 E C -0.834 175.800 176.600 0.057 0.000 0.985 16 E CA 1.745 58.197 56.400 0.086 0.000 0.801 16 E CB -0.946 28.848 29.700 0.157 0.000 0.750 16 E HN 0.415 nan 8.360 nan 0.000 0.452 17 P HA -0.096 nan 4.420 nan 0.000 0.218 17 P C 1.090 178.330 177.300 -0.101 0.000 1.149 17 P CA 1.223 64.324 63.100 0.001 0.000 0.817 17 P CB -0.026 31.708 31.700 0.056 0.000 0.785 18 I N -0.726 119.772 120.570 -0.121 0.000 2.179 18 I HA -0.260 3.904 4.170 -0.009 0.000 0.242 18 I C 2.523 178.454 176.117 -0.310 0.000 1.088 18 I CA 1.536 62.693 61.300 -0.239 0.000 1.357 18 I CB -0.518 37.374 38.000 -0.180 0.000 1.051 18 I HN -0.134 nan 8.210 nan 0.000 0.409 19 R N 0.504 120.882 120.500 -0.203 0.000 2.105 19 R HA -0.214 4.121 4.340 -0.009 0.000 0.239 19 R C 2.275 178.284 176.300 -0.484 0.000 1.135 19 R CA 1.469 57.389 56.100 -0.300 0.000 0.967 19 R CB -0.379 29.862 30.300 -0.098 0.000 0.861 19 R HN 0.547 nan 8.270 nan 0.000 0.442 20 Q N 0.181 119.782 119.800 -0.332 0.000 2.172 20 Q HA -0.055 4.280 4.340 -0.009 0.000 0.200 20 Q C 2.150 177.915 176.000 -0.393 0.000 0.964 20 Q CA 0.906 56.514 55.803 -0.325 0.000 0.855 20 Q CB -0.006 28.667 28.738 -0.108 0.000 0.918 20 Q HN 0.373 nan 8.270 nan 0.000 0.444 21 I N 0.036 120.349 120.570 -0.429 0.000 2.127 21 I HA -0.287 3.878 4.170 -0.009 0.000 0.241 21 I C 1.761 177.582 176.117 -0.494 0.000 1.075 21 I CA 1.281 62.267 61.300 -0.524 0.000 1.334 21 I CB -0.258 37.465 38.000 -0.462 0.000 1.040 21 I HN 0.115 nan 8.210 nan 0.000 0.405 22 F N 0.975 120.642 119.950 -0.472 0.000 2.126 22 F HA -0.261 4.262 4.527 -0.008 0.000 0.299 22 F C 2.582 178.144 175.800 -0.398 0.000 1.096 22 F CA 1.430 59.129 58.000 -0.502 0.000 1.255 22 F CB -1.103 37.481 39.000 -0.693 0.000 0.997 22 F HN 0.029 nan 8.300 nan 0.000 0.479 23 A N 0.094 122.772 122.820 -0.238 0.000 1.877 23 A HA -0.146 4.169 4.320 -0.009 0.000 0.216 23 A C 2.297 179.788 177.584 -0.155 0.000 1.186 23 A CA 1.520 53.431 52.037 -0.210 0.000 0.620 23 A CB -1.152 17.665 19.000 -0.305 0.000 0.822 23 A HN 0.370 nan 8.150 nan 0.000 0.443 24 L N -0.782 120.293 121.223 -0.246 0.000 2.079 24 L HA -0.206 4.129 4.340 -0.009 0.000 0.210 24 L C 2.930 179.779 176.870 -0.034 0.000 1.081 24 L CA 1.092 55.804 54.840 -0.214 0.000 0.752 24 L CB -0.391 41.290 42.059 -0.630 0.000 0.896 24 L HN 0.446 nan 8.230 nan 0.000 0.433 25 A N -0.370 122.390 122.820 -0.100 0.000 2.168 25 A HA 0.124 4.439 4.320 -0.009 0.000 0.215 25 A C 1.732 179.199 177.584 -0.195 0.000 1.152 25 A CA 0.763 52.701 52.037 -0.166 0.000 0.716 25 A CB -0.736 17.810 19.000 -0.757 0.000 0.794 25 A HN 0.521 nan 8.150 nan 0.000 0.465 26 G N -0.733 107.993 108.800 -0.124 0.000 2.305 26 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.287 26 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.287 26 G C 0.023 174.867 174.900 -0.093 0.000 1.036 26 G CA 0.713 45.766 45.100 -0.077 0.000 0.887 26 G HN 0.885 nan 8.290 nan 0.000 0.505 27 Q N 0.213 119.936 119.800 -0.129 0.000 2.347 27 Q HA 0.562 4.897 4.340 -0.009 0.000 0.262 27 Q C 0.431 176.449 176.000 0.030 0.000 0.980 27 Q CA -0.619 55.142 55.803 -0.072 0.000 0.867 27 Q CB 0.617 29.219 28.738 -0.227 0.000 1.242 27 Q HN 0.393 nan 8.270 nan 0.000 0.453 28 K N 3.352 123.768 120.400 0.028 0.000 2.382 28 K HA 0.242 4.557 4.320 -0.009 0.000 0.275 28 K C -0.723 175.850 176.600 -0.045 0.000 1.009 28 K CA 0.054 56.331 56.287 -0.017 0.000 0.970 28 K CB 0.348 32.843 32.500 -0.009 0.000 0.934 28 K HN 0.729 nan 8.250 nan 0.000 0.479 29 Y N -1.958 118.112 120.300 -0.384 0.000 2.638 29 Y HA 0.283 4.828 4.550 -0.008 0.000 0.335 29 Y C -1.179 174.527 175.900 -0.323 0.000 1.155 29 Y CA -1.313 56.481 58.100 -0.510 0.000 1.046 29 Y CB 1.204 38.959 38.460 -1.176 0.000 1.303 29 Y HN 0.512 nan 8.280 nan 0.000 0.460 30 E N 1.998 122.015 120.200 -0.304 0.000 2.089 30 E HA 0.125 4.470 4.350 -0.009 0.000 0.284 30 E C -1.456 175.052 176.600 -0.153 0.000 1.023 30 E CA -0.522 55.753 56.400 -0.209 0.000 0.819 30 E CB 0.591 30.298 29.700 0.012 0.000 1.076 30 E HN 0.648 nan 8.360 nan 0.000 0.396 31 D N 4.192 124.434 120.400 -0.263 0.000 2.396 31 D HA 0.165 4.799 4.640 -0.009 0.000 0.225 31 D C -1.112 175.170 176.300 -0.031 0.000 1.121 31 D CA -0.446 53.509 54.000 -0.074 0.000 0.853 31 D CB 0.952 41.670 40.800 -0.136 0.000 1.043 31 D HN 0.087 nan 8.370 nan 0.000 0.500 32 V N 5.657 125.555 119.914 -0.027 0.000 2.383 32 V HA 0.423 4.538 4.120 -0.009 0.000 0.275 32 V C 0.449 176.451 176.094 -0.154 0.000 1.036 32 V CA -0.554 61.682 62.300 -0.107 0.000 0.889 32 V CB 1.104 32.809 31.823 -0.197 0.000 0.985 32 V HN 0.382 nan 8.190 nan 0.000 0.459 33 R N 4.574 125.022 120.500 -0.087 0.000 2.371 33 R HA 0.456 4.791 4.340 -0.009 0.000 0.312 33 R C -1.198 175.149 176.300 0.078 0.000 0.980 33 R CA -0.453 55.631 56.100 -0.026 0.000 0.867 33 R CB 1.500 31.829 30.300 0.048 0.000 1.163 33 R HN 0.670 nan 8.270 nan 0.000 0.492 34 Y N 1.553 121.888 120.300 0.059 0.000 2.304 34 Y HA 0.073 4.618 4.550 -0.009 0.000 0.328 34 Y C 1.616 177.653 175.900 0.229 0.000 1.123 34 Y CA -0.754 57.429 58.100 0.140 0.000 1.218 34 Y CB 1.374 39.936 38.460 0.170 0.000 1.207 34 Y HN 0.532 nan 8.280 nan 0.000 0.495 35 T N -0.756 114.020 114.554 0.370 0.000 2.795 35 T HA -0.008 4.336 4.350 -0.009 0.000 0.314 35 T C 0.977 175.960 174.700 0.471 0.000 1.069 35 T CA -0.254 62.008 62.100 0.268 0.000 1.071 35 T CB 0.401 69.379 68.868 0.184 0.000 0.988 35 T HN 0.648 nan 8.240 nan 0.000 0.543 36 F N 0.526 120.631 119.950 0.258 0.000 2.161 36 F HA -0.150 4.371 4.527 -0.009 0.000 0.300 36 F C 3.040 179.004 175.800 0.273 0.000 1.089 36 F CA 1.017 59.156 58.000 0.232 0.000 1.282 36 F CB -0.108 38.915 39.000 0.038 0.000 1.010 36 F HN 0.641 nan 8.300 nan 0.000 0.485 37 Q N 0.018 120.044 119.800 0.377 0.000 2.269 37 Q HA -0.163 4.171 4.340 -0.009 0.000 0.201 37 Q C 1.944 178.053 176.000 0.182 0.000 0.946 37 Q CA 1.246 57.188 55.803 0.231 0.000 0.877 37 Q CB -0.068 28.762 28.738 0.154 0.000 0.963 37 Q HN 0.574 nan 8.270 nan 0.000 0.472 38 E N 0.177 120.500 120.200 0.205 0.000 2.358 38 E HA -0.174 4.170 4.350 -0.009 0.000 0.195 38 E C 1.658 178.304 176.600 0.076 0.000 1.010 38 E CA 0.171 56.638 56.400 0.111 0.000 0.856 38 E CB -0.465 29.301 29.700 0.111 0.000 0.795 38 E HN 0.498 nan 8.360 nan 0.000 0.504 39 W N 2.809 124.127 121.300 0.030 0.000 2.335 39 W HA -0.069 4.586 4.660 -0.008 0.000 0.311 39 W C -1.130 175.407 176.519 0.030 0.000 1.213 39 W CA 1.208 58.569 57.345 0.027 0.000 1.274 39 W CB -1.151 28.535 29.460 0.376 0.000 1.148 39 W HN 0.095 nan 8.180 nan 0.000 0.498 40 P HA -0.238 nan 4.420 nan 0.000 0.217 40 P C 1.542 178.571 177.300 -0.452 0.000 1.148 40 P CA 2.451 65.230 63.100 -0.534 0.000 0.828 40 P CB -0.541 31.016 31.700 -0.238 0.000 0.783 41 K N -0.769 119.418 120.400 -0.355 0.000 2.160 41 K HA -0.214 4.101 4.320 -0.009 0.000 0.206 41 K C 1.292 177.547 176.600 -0.574 0.000 1.047 41 K CA 1.418 57.445 56.287 -0.434 0.000 0.930 41 K CB -0.248 31.980 32.500 -0.455 0.000 0.720 41 K HN 0.303 nan 8.250 nan 0.000 0.450 42 H N -0.937 117.920 119.070 -0.356 0.000 2.755 42 H HA 0.062 4.613 4.556 -0.009 0.000 0.273 42 H C 1.532 176.676 175.328 -0.306 0.000 1.055 42 H CA 0.097 56.006 56.048 -0.231 0.000 1.191 42 H CB 0.679 30.373 29.762 -0.113 0.000 1.536 42 H HN 0.229 nan 8.280 nan 0.000 0.529 43 K N 1.341 121.357 120.400 -0.638 0.000 2.032 43 K HA -0.157 4.158 4.320 -0.009 0.000 0.209 43 K C 0.997 177.471 176.600 -0.211 0.000 1.048 43 K CA 1.824 57.664 56.287 -0.745 0.000 0.927 43 K CB 0.202 32.134 32.500 -0.947 0.000 0.712 43 K HN 0.013 nan 8.250 nan 0.000 0.441 44 D N 0.936 121.232 120.400 -0.172 0.000 2.263 44 D HA -0.124 4.510 4.640 -0.009 0.000 0.208 44 D C 1.336 177.622 176.300 -0.023 0.000 0.971 44 D CA 1.002 54.956 54.000 -0.076 0.000 0.867 44 D CB -0.034 40.717 40.800 -0.082 0.000 0.929 44 D HN 0.440 nan 8.370 nan 0.000 0.492 45 E N -0.540 119.665 120.200 0.007 0.000 2.409 45 E HA -0.069 4.276 4.350 -0.009 0.000 0.198 45 E C 0.385 177.024 176.600 0.065 0.000 1.024 45 E CA 0.419 56.852 56.400 0.055 0.000 0.861 45 E CB 0.132 29.908 29.700 0.127 0.000 0.788 45 E HN 0.202 nan 8.360 nan 0.000 0.521 46 M N 0.199 119.850 119.600 0.085 0.000 2.318 46 M HA 0.190 4.664 4.480 -0.009 0.000 0.347 46 M C -1.859 174.429 176.300 -0.020 0.000 1.175 46 M CA -2.960 52.396 55.300 0.093 0.000 1.075 46 M CB 0.288 33.036 32.600 0.247 0.000 1.614 46 M HN -0.275 nan 8.290 nan 0.000 0.456 47 P HA -0.115 nan 4.420 nan 0.000 0.216 47 P C 0.392 177.342 177.300 -0.584 0.000 1.153 47 P CA 1.796 64.605 63.100 -0.485 0.000 0.858 47 P CB 0.090 31.332 31.700 -0.764 0.000 0.789 48 F N -3.291 116.713 119.950 0.089 0.000 2.735 48 F HA 0.453 4.975 4.527 -0.009 0.000 0.308 48 F C 1.404 177.278 175.800 0.123 0.000 1.112 48 F CA -0.109 57.943 58.000 0.087 0.000 1.235 48 F CB 0.075 39.120 39.000 0.075 0.000 1.027 48 F HN -0.085 nan 8.300 nan 0.000 0.528 49 G N 0.936 109.883 108.800 0.245 0.000 2.179 49 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.257 49 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.257 49 G C -0.078 175.103 174.900 0.469 0.000 1.010 49 G CA 0.169 45.425 45.100 0.260 0.000 0.736 49 G HN 0.441 nan 8.290 nan 0.000 0.513 50 Q N -1.199 118.887 119.800 0.475 0.000 2.605 50 Q HA 0.776 5.111 4.340 -0.009 0.000 0.296 50 Q C 0.002 176.156 176.000 0.257 0.000 1.056 50 Q CA -0.889 55.169 55.803 0.425 0.000 0.778 50 Q CB 2.223 31.135 28.738 0.291 0.000 1.497 50 Q HN 0.652 nan 8.270 nan 0.000 0.443 51 I N -1.907 118.665 120.570 0.004 0.000 2.828 51 I HA 0.681 4.846 4.170 -0.009 0.000 0.302 51 I C -2.649 173.585 176.117 0.195 0.000 1.101 51 I CA -2.600 58.697 61.300 -0.005 0.000 1.031 51 I CB 2.047 39.842 38.000 -0.342 0.000 1.231 51 I HN 0.367 nan 8.210 nan 0.000 0.427 52 P HA 0.323 nan 4.420 nan 0.000 0.277 52 P C -0.941 176.416 177.300 0.094 0.000 1.240 52 P CA -0.305 62.874 63.100 0.132 0.000 0.798 52 P CB 2.029 33.713 31.700 -0.027 0.000 0.979 53 V N 3.013 122.974 119.914 0.079 0.000 2.638 53 V HA 0.264 4.379 4.120 -0.009 0.000 0.306 53 V C 0.075 176.213 176.094 0.074 0.000 1.052 53 V CA -0.809 61.539 62.300 0.079 0.000 0.885 53 V CB 1.816 33.693 31.823 0.091 0.000 0.999 53 V HN 0.453 nan 8.190 nan 0.000 0.424 54 L N 4.109 125.379 121.223 0.079 0.000 2.334 54 L HA 0.604 4.939 4.340 -0.009 0.000 0.277 54 L C -0.023 176.908 176.870 0.101 0.000 1.075 54 L CA 0.486 55.396 54.840 0.117 0.000 0.804 54 L CB 1.311 43.455 42.059 0.141 0.000 1.174 54 L HN 0.706 nan 8.230 nan 0.000 0.438 55 E N 3.338 123.615 120.200 0.129 0.000 2.210 55 E HA 0.296 4.641 4.350 -0.009 0.000 0.266 55 E C -1.371 175.305 176.600 0.126 0.000 0.883 55 E CA -0.537 55.924 56.400 0.101 0.000 0.761 55 E CB 1.813 31.567 29.700 0.090 0.000 1.156 55 E HN 0.531 nan 8.360 nan 0.000 0.412 56 E N 3.556 123.799 120.200 0.073 0.000 2.129 56 E HA 0.090 4.435 4.350 -0.009 0.000 0.268 56 E C -0.997 175.571 176.600 -0.053 0.000 0.900 56 E CA -0.532 55.846 56.400 -0.036 0.000 0.755 56 E CB 0.522 30.268 29.700 0.076 0.000 1.117 56 E HN 0.388 nan 8.360 nan 0.000 0.410 57 D N 4.008 124.364 120.400 -0.073 0.000 2.692 57 D HA -0.212 4.423 4.640 -0.009 0.000 0.233 57 D C 0.811 177.120 176.300 0.015 0.000 1.172 57 D CA 1.710 55.705 54.000 -0.009 0.000 0.636 57 D CB -1.275 39.508 40.800 -0.029 0.000 1.028 57 D HN 0.979 nan 8.370 nan 0.000 0.419 58 G N -0.729 108.098 108.800 0.045 0.000 2.189 58 G HA2 -0.400 3.555 3.960 -0.009 0.000 0.267 58 G HA3 -0.400 3.555 3.960 -0.009 0.000 0.267 58 G C 0.309 175.221 174.900 0.020 0.000 0.975 58 G CA 0.746 45.869 45.100 0.039 0.000 0.644 58 G HN 0.514 nan 8.290 nan 0.000 0.537 59 K N 1.059 121.463 120.400 0.006 0.000 2.258 59 K HA 0.406 4.720 4.320 -0.009 0.000 0.284 59 K C 0.476 177.067 176.600 -0.015 0.000 1.051 59 K CA -0.272 56.007 56.287 -0.013 0.000 0.923 59 K CB 0.954 33.435 32.500 -0.033 0.000 1.046 59 K HN 0.395 nan 8.250 nan 0.000 0.474 60 Q N 2.081 121.868 119.800 -0.021 0.000 2.288 60 Q HA 0.285 4.620 4.340 -0.009 0.000 0.254 60 Q C -0.909 175.059 176.000 -0.052 0.000 0.932 60 Q CA -0.534 55.258 55.803 -0.020 0.000 0.902 60 Q CB 0.964 29.687 28.738 -0.024 0.000 1.203 60 Q HN 0.284 nan 8.270 nan 0.000 0.415 61 L N 2.055 123.256 121.223 -0.037 0.000 2.404 61 L HA 0.651 4.986 4.340 -0.009 0.000 0.272 61 L C -1.215 175.662 176.870 0.012 0.000 0.980 61 L CA -0.191 54.620 54.840 -0.049 0.000 0.836 61 L CB 1.343 43.333 42.059 -0.116 0.000 1.238 61 L HN 0.705 nan 8.230 nan 0.000 0.408 62 A N 3.338 126.185 122.820 0.044 0.000 2.239 62 A HA 0.828 5.143 4.320 -0.009 0.000 0.303 62 A C -0.718 176.979 177.584 0.187 0.000 1.114 62 A CA -0.217 51.901 52.037 0.136 0.000 0.871 62 A CB 0.509 19.622 19.000 0.189 0.000 1.201 62 A HN 0.749 nan 8.150 nan 0.000 0.506 63 Q N -0.806 119.114 119.800 0.200 0.000 2.476 63 Q HA -0.133 4.202 4.340 -0.009 0.000 0.256 63 Q C 1.016 177.075 176.000 0.097 0.000 1.269 63 Q CA 0.737 56.623 55.803 0.138 0.000 0.627 63 Q CB -1.744 27.075 28.738 0.136 0.000 0.751 63 Q HN 1.491 nan 8.270 nan 0.000 0.317 64 S N 1.672 117.409 115.700 0.063 0.000 2.380 64 S HA -0.186 4.279 4.470 -0.009 0.000 0.229 64 S C 1.459 176.177 174.600 0.197 0.000 1.043 64 S CA 1.827 60.071 58.200 0.072 0.000 1.038 64 S CB -0.325 62.890 63.200 0.025 0.000 0.872 64 S HN 0.584 nan 8.310 nan 0.000 0.456 65 F N 1.860 121.809 119.950 -0.002 0.000 2.206 65 F HA 0.083 4.606 4.527 -0.008 0.000 0.298 65 F C 3.041 178.782 175.800 -0.098 0.000 1.090 65 F CA 0.257 58.239 58.000 -0.030 0.000 1.323 65 F CB -0.394 38.632 39.000 0.044 0.000 1.028 65 F HN 0.367 nan 8.300 nan 0.000 0.492 66 A N 0.888 123.804 122.820 0.160 0.000 1.902 66 A HA -0.188 4.127 4.320 -0.009 0.000 0.217 66 A C 2.020 179.614 177.584 0.016 0.000 1.181 66 A CA 1.514 53.591 52.037 0.066 0.000 0.623 66 A CB -1.010 18.040 19.000 0.083 0.000 0.818 66 A HN 0.376 nan 8.150 nan 0.000 0.443 67 I N -0.254 120.329 120.570 0.022 0.000 2.179 67 I HA -0.272 3.893 4.170 -0.009 0.000 0.242 67 I C 3.000 179.062 176.117 -0.092 0.000 1.088 67 I CA 1.091 62.392 61.300 0.001 0.000 1.357 67 I CB -0.431 37.572 38.000 0.004 0.000 1.051 67 I HN 0.344 nan 8.210 nan 0.000 0.409 68 A N 0.777 123.496 122.820 -0.168 0.000 1.883 68 A HA -0.277 4.038 4.320 -0.009 0.000 0.217 68 A C 2.460 179.694 177.584 -0.584 0.000 1.186 68 A CA 2.086 53.905 52.037 -0.364 0.000 0.624 68 A CB -0.728 18.052 19.000 -0.366 0.000 0.822 68 A HN 0.375 nan 8.150 nan 0.000 0.444 69 R N -2.172 117.937 120.500 -0.653 0.000 2.075 69 R HA -0.179 4.156 4.340 -0.009 0.000 0.232 69 R C 2.103 178.248 176.300 -0.258 0.000 1.126 69 R CA 1.816 57.572 56.100 -0.573 0.000 0.963 69 R CB -0.515 29.572 30.300 -0.356 0.000 0.858 69 R HN 0.612 nan 8.270 nan 0.000 0.435 70 Y N 1.211 121.356 120.300 -0.259 0.000 2.097 70 Y HA -0.226 4.319 4.550 -0.009 0.000 0.282 70 Y C 1.838 177.572 175.900 -0.277 0.000 1.152 70 Y CA 1.909 59.886 58.100 -0.204 0.000 1.136 70 Y CB -0.395 37.982 38.460 -0.138 0.000 0.975 70 Y HN 0.034 nan 8.280 nan 0.000 0.498 71 L N -0.981 120.010 121.223 -0.387 0.000 2.093 71 L HA -0.215 4.120 4.340 -0.009 0.000 0.208 71 L C 2.553 179.174 176.870 -0.414 0.000 1.085 71 L CA 1.429 55.939 54.840 -0.550 0.000 0.755 71 L CB -0.728 41.056 42.059 -0.459 0.000 0.904 71 L HN 0.129 nan 8.230 nan 0.000 0.435 72 S N -0.343 115.213 115.700 -0.239 0.000 2.370 72 S HA -0.180 4.285 4.470 -0.009 0.000 0.226 72 S C 2.066 176.576 174.600 -0.150 0.000 1.033 72 S CA 1.240 59.421 58.200 -0.032 0.000 1.011 72 S CB -0.213 63.002 63.200 0.025 0.000 0.852 72 S HN 0.349 nan 8.310 nan 0.000 0.457 73 R N 1.006 121.351 120.500 -0.259 0.000 2.081 73 R HA -0.032 4.303 4.340 -0.009 0.000 0.235 73 R C 2.445 178.519 176.300 -0.376 0.000 1.131 73 R CA 1.281 57.220 56.100 -0.268 0.000 0.960 73 R CB -0.185 29.967 30.300 -0.246 0.000 0.856 73 R HN 0.294 nan 8.270 nan 0.000 0.436 74 K N -0.157 119.872 120.400 -0.619 0.000 2.148 74 K HA -0.083 4.232 4.320 -0.009 0.000 0.204 74 K C 1.039 177.240 176.600 -0.665 0.000 1.050 74 K CA 1.260 57.074 56.287 -0.787 0.000 0.942 74 K CB 0.181 31.907 32.500 -1.291 0.000 0.724 74 K HN 0.145 nan 8.250 nan 0.000 0.446 75 F N -1.253 118.544 119.950 -0.255 0.000 2.682 75 F HA 0.265 4.786 4.527 -0.010 0.000 0.308 75 F C 0.960 176.359 175.800 -0.669 0.000 1.093 75 F CA -0.025 57.802 58.000 -0.288 0.000 1.244 75 F CB 1.636 40.598 39.000 -0.064 0.000 1.052 75 F HN 0.175 nan 8.300 nan 0.000 0.573 76 G N 0.437 108.935 108.800 -0.504 0.000 2.145 76 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.176 76 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.176 76 G C -0.094 174.333 174.900 -0.788 0.000 1.013 76 G CA -0.406 44.318 45.100 -0.626 0.000 0.689 76 G HN 0.284 nan 8.290 nan 0.000 0.506 77 F N -0.100 119.829 119.950 -0.035 0.000 2.805 77 F HA 0.631 5.151 4.527 -0.011 0.000 0.317 77 F C 1.591 177.403 175.800 0.020 0.000 1.146 77 F CA 0.099 58.079 58.000 -0.033 0.000 1.265 77 F CB 0.579 39.563 39.000 -0.027 0.000 0.992 77 F HN 0.282 nan 8.300 nan 0.000 0.511 78 A N -0.097 122.775 122.820 0.086 0.000 2.252 78 A HA 0.660 4.975 4.320 -0.009 0.000 0.213 78 A C 1.163 178.768 177.584 0.035 0.000 1.188 78 A CA 0.444 52.560 52.037 0.131 0.000 0.863 78 A CB -0.198 18.834 19.000 0.053 0.000 0.893 78 A HN 0.524 nan 8.150 nan 0.000 0.495 79 G N -0.909 107.883 108.800 -0.014 0.000 2.428 79 G HA2 -0.001 3.954 3.960 -0.009 0.000 0.681 79 G HA3 -0.001 3.954 3.960 -0.009 0.000 0.681 79 G C -0.006 174.875 174.900 -0.032 0.000 1.340 79 G CA -0.123 44.960 45.100 -0.028 0.000 0.915 79 G HN 0.053 nan 8.290 nan 0.000 0.645 80 K N -0.791 119.598 120.400 -0.020 0.000 2.262 80 K HA 0.177 4.491 4.320 -0.009 0.000 0.200 80 K C 1.385 177.982 176.600 -0.006 0.000 1.049 80 K CA 1.481 57.755 56.287 -0.022 0.000 0.979 80 K CB 0.265 32.757 32.500 -0.014 0.000 0.773 80 K HN 0.907 nan 8.250 nan 0.000 0.474 81 T N -3.106 111.458 114.554 0.018 0.000 2.901 81 T HA 0.278 4.623 4.350 -0.009 0.000 0.293 81 T C -2.559 172.172 174.700 0.052 0.000 1.084 81 T CA -2.055 60.068 62.100 0.038 0.000 1.008 81 T CB 2.044 70.950 68.868 0.063 0.000 1.170 81 T HN -0.325 nan 8.240 nan 0.000 0.509 82 P HA -0.001 nan 4.420 nan 0.000 0.216 82 P C 1.079 178.432 177.300 0.088 0.000 1.150 82 P CA 0.682 63.819 63.100 0.062 0.000 0.837 82 P CB -0.073 31.669 31.700 0.069 0.000 0.786 83 F N 0.531 120.483 119.950 0.004 0.000 2.186 83 F HA -0.109 4.410 4.527 -0.013 0.000 0.299 83 F C 2.172 177.981 175.800 0.016 0.000 1.090 83 F CA 1.455 59.462 58.000 0.011 0.000 1.307 83 F CB -0.390 38.616 39.000 0.011 0.000 1.019 83 F HN -0.102 nan 8.300 nan 0.000 0.489 84 E N -0.024 120.252 120.200 0.126 0.000 2.077 84 E HA -0.239 4.106 4.350 -0.009 0.000 0.193 84 E C 2.103 178.679 176.600 -0.040 0.000 0.989 84 E CA 1.514 57.941 56.400 0.046 0.000 0.800 84 E CB -0.171 29.564 29.700 0.058 0.000 0.746 84 E HN 0.560 nan 8.360 nan 0.000 0.452 85 E N 0.328 120.508 120.200 -0.034 0.000 2.085 85 E HA -0.223 4.121 4.350 -0.009 0.000 0.194 85 E C 2.052 178.600 176.600 -0.087 0.000 0.994 85 E CA 1.011 57.386 56.400 -0.042 0.000 0.801 85 E CB -0.133 29.557 29.700 -0.017 0.000 0.743 85 E HN 0.212 nan 8.360 nan 0.000 0.453 86 A N 1.166 123.891 122.820 -0.157 0.000 1.902 86 A HA -0.169 4.146 4.320 -0.009 0.000 0.217 86 A C 2.211 179.648 177.584 -0.245 0.000 1.181 86 A CA 1.091 52.990 52.037 -0.229 0.000 0.623 86 A CB -0.663 18.112 19.000 -0.375 0.000 0.818 86 A HN 0.128 nan 8.150 nan 0.000 0.443 87 L N -0.551 120.508 121.223 -0.274 0.000 2.012 87 L HA -0.185 4.150 4.340 -0.009 0.000 0.210 87 L C 2.553 179.332 176.870 -0.151 0.000 1.073 87 L CA 1.237 55.989 54.840 -0.147 0.000 0.748 87 L CB -0.652 41.394 42.059 -0.023 0.000 0.891 87 L HN 0.252 nan 8.230 nan 0.000 0.431 88 V N -0.179 119.634 119.914 -0.170 0.000 2.287 88 V HA -0.314 3.800 4.120 -0.009 0.000 0.248 88 V C 2.141 178.041 176.094 -0.324 0.000 1.053 88 V CA 1.998 64.129 62.300 -0.282 0.000 1.027 88 V CB -0.571 31.078 31.823 -0.292 0.000 0.646 88 V HN 0.439 nan 8.190 nan 0.000 0.447 89 D N 0.444 120.735 120.400 -0.183 0.000 2.123 89 D HA -0.150 4.485 4.640 -0.009 0.000 0.196 89 D C 2.446 178.677 176.300 -0.116 0.000 0.992 89 D CA 1.891 55.830 54.000 -0.102 0.000 0.833 89 D CB -0.361 40.421 40.800 -0.030 0.000 0.954 89 D HN 0.612 nan 8.370 nan 0.000 0.455 90 S N -0.129 115.492 115.700 -0.131 0.000 2.383 90 S HA -0.096 4.368 4.470 -0.009 0.000 0.227 90 S C 2.221 176.731 174.600 -0.150 0.000 1.026 90 S CA 0.834 58.973 58.200 -0.102 0.000 0.981 90 S CB -0.601 62.548 63.200 -0.084 0.000 0.818 90 S HN 0.097 nan 8.310 nan 0.000 0.472 91 V N 2.654 122.398 119.914 -0.284 0.000 2.307 91 V HA -0.088 4.026 4.120 -0.009 0.000 0.245 91 V C 3.196 179.230 176.094 -0.101 0.000 1.045 91 V CA 1.675 63.770 62.300 -0.341 0.000 1.024 91 V CB -1.533 29.972 31.823 -0.530 0.000 0.651 91 V HN 0.671 nan 8.190 nan 0.000 0.449 92 A N -0.220 122.493 122.820 -0.178 0.000 1.902 92 A HA -0.262 4.053 4.320 -0.009 0.000 0.217 92 A C 1.986 179.738 177.584 0.279 0.000 1.181 92 A CA 2.091 54.064 52.037 -0.106 0.000 0.623 92 A CB -0.621 18.026 19.000 -0.589 0.000 0.818 92 A HN 0.529 nan 8.150 nan 0.000 0.443 93 D N -1.174 119.347 120.400 0.202 0.000 2.178 93 D HA -0.112 4.523 4.640 -0.009 0.000 0.202 93 D C 2.078 178.506 176.300 0.213 0.000 0.974 93 D CA 1.489 55.674 54.000 0.309 0.000 0.841 93 D CB -0.233 40.667 40.800 0.167 0.000 0.953 93 D HN 0.512 nan 8.370 nan 0.000 0.478 94 Q N -0.413 119.488 119.800 0.167 0.000 2.084 94 Q HA -0.185 4.149 4.340 -0.009 0.000 0.202 94 Q C 1.994 178.111 176.000 0.195 0.000 0.978 94 Q CA 1.222 57.139 55.803 0.190 0.000 0.844 94 Q CB -0.634 28.231 28.738 0.212 0.000 0.898 94 Q HN 0.416 nan 8.270 nan 0.000 0.426 95 Y N 1.037 121.449 120.300 0.186 0.000 2.114 95 Y HA -0.301 4.243 4.550 -0.009 0.000 0.282 95 Y C 2.126 178.002 175.900 -0.040 0.000 1.165 95 Y CA 2.469 60.562 58.100 -0.011 0.000 1.148 95 Y CB -0.306 38.313 38.460 0.264 0.000 0.972 95 Y HN 0.143 nan 8.280 nan 0.000 0.504 96 K N -0.086 120.342 120.400 0.047 0.000 2.063 96 K HA -0.218 4.097 4.320 -0.009 0.000 0.208 96 K C 1.616 178.069 176.600 -0.244 0.000 1.048 96 K CA 2.041 58.216 56.287 -0.186 0.000 0.928 96 K CB -0.281 32.167 32.500 -0.086 0.000 0.713 96 K HN 0.358 nan 8.250 nan 0.000 0.442 97 D N -0.381 119.941 120.400 -0.129 0.000 2.144 97 D HA -0.185 4.450 4.640 -0.009 0.000 0.199 97 D C 1.678 177.859 176.300 -0.198 0.000 0.984 97 D CA 1.010 54.938 54.000 -0.121 0.000 0.834 97 D CB -0.351 40.432 40.800 -0.028 0.000 0.955 97 D HN 0.368 nan 8.370 nan 0.000 0.465 98 Y N 1.332 121.355 120.300 -0.462 0.000 2.200 98 Y HA -0.153 4.394 4.550 -0.006 0.000 0.290 98 Y C 1.982 177.553 175.900 -0.548 0.000 1.137 98 Y CA 1.079 58.825 58.100 -0.590 0.000 1.163 98 Y CB -0.177 37.578 38.460 -1.175 0.000 0.988 98 Y HN -0.162 nan 8.280 nan 0.000 0.518 99 I N 1.384 121.446 120.570 -0.847 0.000 2.226 99 I HA -0.329 3.836 4.170 -0.009 0.000 0.245 99 I C 2.440 178.267 176.117 -0.483 0.000 1.100 99 I CA 1.619 62.456 61.300 -0.770 0.000 1.374 99 I CB -1.599 35.990 38.000 -0.685 0.000 1.057 99 I HN 0.509 nan 8.210 nan 0.000 0.413 100 N N 1.076 119.555 118.700 -0.368 0.000 2.069 100 N HA -0.276 4.459 4.740 -0.009 0.000 0.191 100 N C 1.901 177.272 175.510 -0.231 0.000 1.031 100 N CA 1.679 54.582 53.050 -0.245 0.000 0.852 100 N CB 0.027 38.402 38.487 -0.186 0.000 1.018 100 N HN 0.442 nan 8.380 nan 0.000 0.423 101 E N 0.594 120.634 120.200 -0.268 0.000 2.118 101 E HA -0.175 4.169 4.350 -0.009 0.000 0.195 101 E C 1.832 178.278 176.600 -0.257 0.000 0.992 101 E CA 1.404 57.667 56.400 -0.228 0.000 0.804 101 E CB -0.120 29.461 29.700 -0.199 0.000 0.741 101 E HN 0.665 nan 8.360 nan 0.000 0.458 102 I N -2.445 117.895 120.570 -0.384 0.000 3.861 102 I HA 0.194 4.359 4.170 -0.009 0.000 0.329 102 I C 1.979 178.018 176.117 -0.131 0.000 1.321 102 I CA -0.316 60.809 61.300 -0.292 0.000 1.126 102 I CB 0.167 37.896 38.000 -0.452 0.000 1.018 102 I HN -0.086 nan 8.210 nan 0.000 0.407 103 R N 2.033 122.443 120.500 -0.150 0.000 2.096 103 R HA -0.123 4.211 4.340 -0.009 0.000 0.240 103 R C -0.423 175.850 176.300 -0.046 0.000 1.139 103 R CA 2.348 58.391 56.100 -0.094 0.000 0.952 103 R CB -1.346 28.889 30.300 -0.108 0.000 0.854 103 R HN 0.324 nan 8.270 nan 0.000 0.436 104 P HA -0.216 nan 4.420 nan 0.000 0.216 104 P C 0.851 178.159 177.300 0.013 0.000 1.157 104 P CA 1.379 64.468 63.100 -0.019 0.000 0.880 104 P CB -0.279 31.413 31.700 -0.014 0.000 0.791 105 Y N 0.254 120.519 120.300 -0.059 0.000 2.145 105 Y HA -0.186 4.359 4.550 -0.008 0.000 0.286 105 Y C 2.091 177.995 175.900 0.007 0.000 1.145 105 Y CA 1.483 59.571 58.100 -0.021 0.000 1.148 105 Y CB -1.080 37.366 38.460 -0.023 0.000 0.981 105 Y HN -0.224 nan 8.280 nan 0.000 0.507 106 L N 0.153 121.393 121.223 0.029 0.000 2.079 106 L HA -0.259 4.075 4.340 -0.009 0.000 0.210 106 L C 2.678 179.464 176.870 -0.139 0.000 1.081 106 L CA 1.366 56.183 54.840 -0.038 0.000 0.752 106 L CB -0.562 41.544 42.059 0.078 0.000 0.896 106 L HN 0.223 nan 8.230 nan 0.000 0.433 107 R N -0.404 120.017 120.500 -0.130 0.000 2.075 107 R HA -0.100 4.235 4.340 -0.009 0.000 0.232 107 R C 2.250 178.452 176.300 -0.163 0.000 1.126 107 R CA 1.203 57.212 56.100 -0.152 0.000 0.963 107 R CB -0.813 29.412 30.300 -0.126 0.000 0.858 107 R HN 0.253 nan 8.270 nan 0.000 0.435 108 V N 1.592 121.403 119.914 -0.173 0.000 2.287 108 V HA -0.221 3.893 4.120 -0.009 0.000 0.248 108 V C 2.654 178.645 176.094 -0.172 0.000 1.053 108 V CA 2.042 64.247 62.300 -0.159 0.000 1.027 108 V CB -0.668 31.066 31.823 -0.149 0.000 0.646 108 V HN 0.219 nan 8.190 nan 0.000 0.447 109 V N -0.922 118.828 119.914 -0.274 0.000 2.515 109 V HA -0.051 4.064 4.120 -0.009 0.000 0.250 109 V C 2.381 178.440 176.094 -0.057 0.000 1.058 109 V CA 1.695 63.889 62.300 -0.176 0.000 1.064 109 V CB -1.346 30.330 31.823 -0.244 0.000 0.675 109 V HN 0.393 nan 8.190 nan 0.000 0.461 110 A N 0.526 123.289 122.820 -0.095 0.000 2.168 110 A HA 0.360 4.675 4.320 -0.009 0.000 0.215 110 A C 2.092 179.625 177.584 -0.085 0.000 1.152 110 A CA 1.123 53.084 52.037 -0.127 0.000 0.716 110 A CB -1.103 17.666 19.000 -0.386 0.000 0.794 110 A HN 1.830 nan 8.150 nan 0.000 0.465 111 G N -1.677 107.084 108.800 -0.066 0.000 2.225 111 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.264 111 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.264 111 G C 0.581 175.453 174.900 -0.047 0.000 1.060 111 G CA 0.388 45.472 45.100 -0.027 0.000 0.833 111 G HN 0.716 nan 8.290 nan 0.000 0.498 112 V N -1.143 118.694 119.914 -0.128 0.000 3.085 112 V HA 0.223 4.338 4.120 -0.009 0.000 0.245 112 V C 0.816 176.824 176.094 -0.144 0.000 1.114 112 V CA 1.461 63.645 62.300 -0.195 0.000 1.108 112 V CB 0.333 31.978 31.823 -0.296 0.000 0.798 112 V HN 0.369 nan 8.190 nan 0.000 0.471 113 D N -0.010 120.322 120.400 -0.114 0.000 2.481 113 D HA 0.383 5.018 4.640 -0.009 0.000 0.244 113 D C -0.372 175.890 176.300 -0.063 0.000 1.057 113 D CA -0.426 53.523 54.000 -0.085 0.000 0.848 113 D CB 1.255 42.005 40.800 -0.083 0.000 1.388 113 D HN 0.023 nan 8.370 nan 0.000 0.475 114 Q N 0.689 120.461 119.800 -0.046 0.000 2.361 114 Q HA 0.499 4.833 4.340 -0.009 0.000 0.276 114 Q C 0.550 176.533 176.000 -0.028 0.000 1.022 114 Q CA 0.234 56.019 55.803 -0.031 0.000 0.898 114 Q CB 1.155 29.879 28.738 -0.023 0.000 1.246 114 Q HN 0.735 nan 8.270 nan 0.000 0.410 115 G N 1.251 110.040 108.800 -0.018 0.000 2.323 115 G HA2 0.053 4.008 3.960 -0.009 0.000 0.291 115 G HA3 0.053 4.008 3.960 -0.009 0.000 0.291 115 G C -1.851 173.054 174.900 0.008 0.000 1.278 115 G CA -0.696 44.400 45.100 -0.007 0.000 0.860 115 G HN 0.481 nan 8.290 nan 0.000 0.504 116 D N 0.491 120.906 120.400 0.026 0.000 2.460 116 D HA 0.532 5.167 4.640 -0.009 0.000 0.232 116 D C -1.418 174.933 176.300 0.085 0.000 1.079 116 D CA -1.998 52.032 54.000 0.052 0.000 0.864 116 D CB 2.152 42.983 40.800 0.052 0.000 1.048 116 D HN -0.046 nan 8.370 nan 0.000 0.523 117 P HA -0.069 nan 4.420 nan 0.000 0.216 117 P C 1.181 178.636 177.300 0.258 0.000 1.153 117 P CA 0.642 63.835 63.100 0.155 0.000 0.844 117 P CB 0.500 32.297 31.700 0.163 0.000 0.787 118 E N 0.148 120.496 120.200 0.245 0.000 2.153 118 E HA -0.233 4.112 4.350 -0.009 0.000 0.194 118 E C 2.038 178.721 176.600 0.139 0.000 0.988 118 E CA 1.077 57.590 56.400 0.189 0.000 0.811 118 E CB -0.104 29.738 29.700 0.237 0.000 0.746 118 E HN 0.087 nan 8.360 nan 0.000 0.466 119 K N -0.105 120.369 120.400 0.123 0.000 2.062 119 K HA -0.107 4.207 4.320 -0.009 0.000 0.205 119 K C 2.020 178.666 176.600 0.078 0.000 1.051 119 K CA 0.608 56.947 56.287 0.087 0.000 0.941 119 K CB 0.088 32.627 32.500 0.065 0.000 0.719 119 K HN 0.079 nan 8.250 nan 0.000 0.440 120 L N 0.611 121.907 121.223 0.122 0.000 2.093 120 L HA -0.106 4.228 4.340 -0.009 0.000 0.208 120 L C 2.103 179.002 176.870 0.049 0.000 1.085 120 L CA 1.424 56.336 54.840 0.121 0.000 0.755 120 L CB -1.200 40.995 42.059 0.227 0.000 0.904 120 L HN 0.207 nan 8.230 nan 0.000 0.435 121 F N 1.809 121.688 119.950 -0.117 0.000 2.069 121 F HA -0.317 4.204 4.527 -0.009 0.000 0.298 121 F C 2.491 178.114 175.800 -0.295 0.000 1.113 121 F CA 2.266 60.002 58.000 -0.441 0.000 1.214 121 F CB -0.081 38.462 39.000 -0.761 0.000 0.978 121 F HN 0.188 nan 8.300 nan 0.000 0.474 122 K N -0.298 120.061 120.400 -0.067 0.000 2.097 122 K HA -0.116 4.198 4.320 -0.009 0.000 0.205 122 K C 1.645 178.156 176.600 -0.149 0.000 1.050 122 K CA 1.962 58.185 56.287 -0.107 0.000 0.938 122 K CB -0.526 31.991 32.500 0.028 0.000 0.718 122 K HN 0.374 nan 8.250 nan 0.000 0.442 123 E N -0.208 119.926 120.200 -0.109 0.000 2.364 123 E HA 0.030 4.375 4.350 -0.009 0.000 0.196 123 E C 1.407 177.938 176.600 -0.114 0.000 0.990 123 E CA 0.192 56.540 56.400 -0.087 0.000 0.886 123 E CB 0.323 29.998 29.700 -0.041 0.000 0.866 123 E HN 0.185 nan 8.360 nan 0.000 0.493 124 L N 0.001 121.130 121.223 -0.156 0.000 2.614 124 L HA 0.124 4.459 4.340 -0.009 0.000 0.185 124 L C 1.623 178.341 176.870 -0.254 0.000 1.098 124 L CA 0.444 55.187 54.840 -0.162 0.000 0.852 124 L CB -0.334 41.660 42.059 -0.107 0.000 1.213 124 L HN 0.078 nan 8.230 nan 0.000 0.491 125 L N 0.162 121.148 121.223 -0.395 0.000 1.994 125 L HA -0.173 4.161 4.340 -0.009 0.000 0.208 125 L C 2.394 178.960 176.870 -0.506 0.000 1.071 125 L CA 2.122 56.647 54.840 -0.525 0.000 0.745 125 L CB -0.917 40.624 42.059 -0.865 0.000 0.892 125 L HN 0.357 nan 8.230 nan 0.000 0.431 126 L N 0.035 120.880 121.223 -0.629 0.000 1.989 126 L HA -0.183 4.151 4.340 -0.009 0.000 0.211 126 L C -0.022 176.688 176.870 -0.266 0.000 1.071 126 L CA 1.435 55.995 54.840 -0.467 0.000 0.749 126 L CB -2.138 39.673 42.059 -0.414 0.000 0.890 126 L HN 0.237 nan 8.230 nan 0.000 0.431 127 P HA -0.119 nan 4.420 nan 0.000 0.218 127 P C 1.376 178.606 177.300 -0.116 0.000 1.149 127 P CA 1.553 64.577 63.100 -0.127 0.000 0.817 127 P CB 0.011 31.651 31.700 -0.100 0.000 0.785 128 A N 0.926 123.674 122.820 -0.119 0.000 1.898 128 A HA -0.190 4.124 4.320 -0.009 0.000 0.216 128 A C 2.243 179.825 177.584 -0.005 0.000 1.181 128 A CA 1.910 53.937 52.037 -0.017 0.000 0.620 128 A CB -0.936 18.049 19.000 -0.024 0.000 0.819 128 A HN 0.165 nan 8.150 nan 0.000 0.442 129 R N -0.165 120.221 120.500 -0.190 0.000 2.193 129 R HA 0.058 4.392 4.340 -0.009 0.000 0.213 129 R C 1.634 177.436 176.300 -0.831 0.000 1.055 129 R CA 1.474 57.138 56.100 -0.728 0.000 0.995 129 R CB -0.560 29.071 30.300 -1.115 0.000 0.893 129 R HN 0.437 nan 8.270 nan 0.000 0.459 130 E N 1.550 121.511 120.200 -0.397 0.000 2.051 130 E HA -0.163 4.181 4.350 -0.009 0.000 0.192 130 E C 1.411 177.891 176.600 -0.199 0.000 0.991 130 E CA 1.407 57.713 56.400 -0.158 0.000 0.799 130 E CB 0.044 29.762 29.700 0.029 0.000 0.748 130 E HN 0.446 nan 8.360 nan 0.000 0.449 131 K N -0.368 119.911 120.400 -0.202 0.000 2.026 131 K HA -0.136 4.179 4.320 -0.009 0.000 0.208 131 K C 2.086 178.436 176.600 -0.417 0.000 1.048 131 K CA 1.570 57.683 56.287 -0.291 0.000 0.929 131 K CB -0.378 32.055 32.500 -0.112 0.000 0.713 131 K HN 0.107 nan 8.250 nan 0.000 0.439 132 F N 0.048 119.781 119.950 -0.361 0.000 2.128 132 F HA -0.148 4.377 4.527 -0.003 0.000 0.295 132 F C 1.621 177.343 175.800 -0.131 0.000 1.100 132 F CA 1.019 58.892 58.000 -0.213 0.000 1.260 132 F CB 0.054 38.781 39.000 -0.456 0.000 1.009 132 F HN -0.085 nan 8.300 nan 0.000 0.476 133 F N 1.309 120.807 119.950 -0.753 0.000 2.269 133 F HA 0.010 4.532 4.527 -0.008 0.000 0.301 133 F C 2.628 178.086 175.800 -0.571 0.000 1.082 133 F CA 0.735 58.197 58.000 -0.897 0.000 1.360 133 F CB -1.895 36.248 39.000 -1.428 0.000 1.041 133 F HN 0.098 nan 8.300 nan 0.000 0.512 134 G N -0.500 108.146 108.800 -0.258 0.000 2.421 134 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.216 134 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.216 134 G C 1.812 176.679 174.900 -0.055 0.000 1.171 134 G CA 0.521 45.572 45.100 -0.082 0.000 0.775 134 G HN 0.338 nan 8.290 nan 0.000 0.543 135 F N 0.130 120.074 119.950 -0.009 0.000 2.146 135 F HA -0.044 4.475 4.527 -0.014 0.000 0.298 135 F C 2.981 178.814 175.800 0.056 0.000 1.096 135 F CA 0.482 58.515 58.000 0.055 0.000 1.275 135 F CB -0.121 38.921 39.000 0.070 0.000 1.008 135 F HN -0.003 nan 8.300 nan 0.000 0.480 136 M N 0.443 120.022 119.600 -0.035 0.000 2.108 136 M HA -0.218 4.257 4.480 -0.009 0.000 0.261 136 M C 2.110 178.403 176.300 -0.011 0.000 1.066 136 M CA 1.517 56.719 55.300 -0.163 0.000 1.107 136 M CB -1.196 31.093 32.600 -0.518 0.000 1.356 136 M HN 0.093 nan 8.290 nan 0.000 0.406 137 K N 0.562 120.960 120.400 -0.003 0.000 2.074 137 K HA -0.205 4.110 4.320 -0.009 0.000 0.209 137 K C 2.042 178.693 176.600 0.086 0.000 1.048 137 K CA 1.546 57.866 56.287 0.056 0.000 0.926 137 K CB -0.028 32.542 32.500 0.117 0.000 0.713 137 K HN 0.270 nan 8.250 nan 0.000 0.444 138 K N -0.462 120.016 120.400 0.131 0.000 2.044 138 K HA -0.180 4.134 4.320 -0.009 0.000 0.210 138 K C 2.068 178.661 176.600 -0.012 0.000 1.049 138 K CA 2.014 58.341 56.287 0.067 0.000 0.927 138 K CB -0.230 32.327 32.500 0.095 0.000 0.713 138 K HN 0.084 nan 8.250 nan 0.000 0.443 139 F N 0.844 120.795 119.950 0.002 0.000 2.146 139 F HA -0.105 4.424 4.527 0.002 0.000 0.298 139 F C 2.024 177.816 175.800 -0.013 0.000 1.096 139 F CA 0.978 58.972 58.000 -0.011 0.000 1.275 139 F CB -0.252 38.726 39.000 -0.036 0.000 1.008 139 F HN -0.058 nan 8.300 nan 0.000 0.480 140 L N -0.445 120.858 121.223 0.134 0.000 2.131 140 L HA -0.203 4.132 4.340 -0.009 0.000 0.210 140 L C 2.219 179.112 176.870 0.037 0.000 1.092 140 L CA 1.347 56.227 54.840 0.066 0.000 0.759 140 L CB -0.580 41.492 42.059 0.021 0.000 0.903 140 L HN 0.149 nan 8.230 nan 0.000 0.435 141 E N -0.147 120.067 120.200 0.023 0.000 2.106 141 E HA -0.234 4.111 4.350 -0.009 0.000 0.192 141 E C 2.172 178.766 176.600 -0.010 0.000 0.984 141 E CA 0.924 57.325 56.400 0.002 0.000 0.806 141 E CB 0.091 29.790 29.700 -0.002 0.000 0.750 141 E HN 0.280 nan 8.360 nan 0.000 0.458 142 K N 0.511 120.894 120.400 -0.027 0.000 2.076 142 K HA -0.104 4.210 4.320 -0.009 0.000 0.204 142 K C 2.300 178.902 176.600 0.004 0.000 1.051 142 K CA 1.399 57.663 56.287 -0.039 0.000 0.949 142 K CB 0.016 32.451 32.500 -0.108 0.000 0.726 142 K HN 0.096 nan 8.250 nan 0.000 0.443 143 S N 0.611 116.334 115.700 0.038 0.000 2.387 143 S HA -0.092 4.372 4.470 -0.009 0.000 0.226 143 S C 0.591 175.219 174.600 0.047 0.000 1.026 143 S CA 1.033 59.272 58.200 0.064 0.000 0.972 143 S CB -0.262 63.003 63.200 0.109 0.000 0.814 143 S HN 0.357 nan 8.310 nan 0.000 0.477 144 K N 0.774 121.193 120.400 0.030 0.000 3.016 144 K HA -0.156 4.159 4.320 -0.009 0.000 0.262 144 K C 0.858 177.467 176.600 0.014 0.000 1.043 144 K CA 0.787 57.082 56.287 0.015 0.000 0.761 144 K CB -2.182 30.324 32.500 0.009 0.000 1.230 144 K HN 0.752 nan 8.250 nan 0.000 0.485 145 S N -2.686 113.029 115.700 0.025 0.000 2.549 145 S HA 0.326 4.791 4.470 -0.009 0.000 0.225 145 S C 1.446 175.976 174.600 -0.116 0.000 1.039 145 S CA 0.452 58.663 58.200 0.019 0.000 0.942 145 S CB 1.215 64.499 63.200 0.140 0.000 0.881 145 S HN 0.820 nan 8.310 nan 0.000 0.503 146 G N 0.251 108.980 108.800 -0.118 0.000 2.195 146 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.246 146 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.246 146 G C -0.106 174.631 174.900 -0.272 0.000 0.984 146 G CA 0.221 45.180 45.100 -0.236 0.000 0.633 146 G HN 0.589 nan 8.290 nan 0.000 0.525 147 Y N -0.491 119.865 120.300 0.093 0.000 2.453 147 Y HA 0.651 5.195 4.550 -0.010 0.000 0.326 147 Y C 1.823 177.785 175.900 0.103 0.000 1.186 147 Y CA -0.971 57.206 58.100 0.129 0.000 1.200 147 Y CB 1.105 39.606 38.460 0.068 0.000 1.247 147 Y HN -0.063 nan 8.280 nan 0.000 0.482 148 L N 0.728 122.100 121.223 0.248 0.000 2.083 148 L HA -0.041 4.293 4.340 -0.009 0.000 0.209 148 L C -0.249 176.711 176.870 0.149 0.000 1.083 148 L CA 0.912 55.807 54.840 0.092 0.000 0.752 148 L CB -0.203 41.812 42.059 -0.075 0.000 0.899 148 L HN 0.322 nan 8.230 nan 0.000 0.433 149 V N -0.630 119.360 119.914 0.126 0.000 2.612 149 V HA 0.698 4.812 4.120 -0.009 0.000 0.301 149 V C 0.312 176.468 176.094 0.103 0.000 1.059 149 V CA -0.429 61.944 62.300 0.121 0.000 0.886 149 V CB 0.918 32.770 31.823 0.049 0.000 1.007 149 V HN 0.455 nan 8.190 nan 0.000 0.426 150 G N 5.051 113.919 108.800 0.112 0.000 2.645 150 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.239 150 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.239 150 G C -0.037 174.942 174.900 0.132 0.000 1.331 150 G CA 0.472 45.628 45.100 0.093 0.000 0.890 150 G HN 1.159 nan 8.290 nan 0.000 0.572 151 D N -0.696 119.767 120.400 0.106 0.000 2.402 151 D HA 0.429 5.064 4.640 -0.009 0.000 0.216 151 D C 0.978 177.371 176.300 0.155 0.000 1.128 151 D CA 0.845 54.948 54.000 0.172 0.000 0.833 151 D CB 0.300 41.167 40.800 0.113 0.000 0.971 151 D HN 1.020 nan 8.370 nan 0.000 0.503 152 S N -1.106 114.554 115.700 -0.068 0.000 2.627 152 S HA 0.599 5.064 4.470 -0.009 0.000 0.283 152 S C -0.322 173.835 174.600 -0.738 0.000 1.127 152 S CA -1.007 56.961 58.200 -0.386 0.000 0.863 152 S CB 1.525 64.627 63.200 -0.163 0.000 1.121 152 S HN -0.041 nan 8.310 nan 0.000 0.479 153 V N 2.347 121.710 119.914 -0.917 0.000 2.673 153 V HA 0.459 4.574 4.120 -0.009 0.000 0.303 153 V C 1.011 177.009 176.094 -0.161 0.000 1.046 153 V CA 0.345 62.271 62.300 -0.623 0.000 1.126 153 V CB -0.017 31.603 31.823 -0.339 0.000 0.934 153 V HN 1.160 nan 8.190 nan 0.000 0.487 154 T N 0.930 115.414 114.554 -0.117 0.000 2.888 154 T HA 0.485 4.829 4.350 -0.009 0.000 0.288 154 T C 0.547 175.206 174.700 -0.068 0.000 1.063 154 T CA -0.140 61.938 62.100 -0.037 0.000 1.010 154 T CB 1.352 70.133 68.868 -0.145 0.000 1.214 154 T HN 0.641 nan 8.240 nan 0.000 0.533 155 Y N 0.226 120.486 120.300 -0.065 0.000 2.403 155 Y HA 0.253 4.800 4.550 -0.006 0.000 0.291 155 Y C 2.374 178.189 175.900 -0.142 0.000 1.143 155 Y CA 0.705 58.731 58.100 -0.123 0.000 1.257 155 Y CB -1.176 37.203 38.460 -0.135 0.000 0.984 155 Y HN 0.707 nan 8.280 nan 0.000 0.550 156 A N 1.203 123.613 122.820 -0.685 0.000 1.898 156 A HA -0.183 4.132 4.320 -0.009 0.000 0.216 156 A C 1.959 179.416 177.584 -0.211 0.000 1.181 156 A CA 1.785 53.522 52.037 -0.501 0.000 0.620 156 A CB -0.823 17.860 19.000 -0.528 0.000 0.819 156 A HN 0.551 nan 8.150 nan 0.000 0.442 157 D N 0.286 120.639 120.400 -0.078 0.000 2.104 157 D HA -0.157 4.478 4.640 -0.009 0.000 0.194 157 D C 2.004 178.376 176.300 0.121 0.000 0.994 157 D CA 1.366 55.464 54.000 0.164 0.000 0.830 157 D CB -0.342 40.576 40.800 0.197 0.000 0.959 157 D HN 0.469 nan 8.370 nan 0.000 0.452 158 L N 0.546 121.771 121.223 0.003 0.000 2.012 158 L HA -0.203 4.132 4.340 -0.009 0.000 0.210 158 L C 2.901 179.776 176.870 0.007 0.000 1.073 158 L CA 0.908 55.749 54.840 0.002 0.000 0.748 158 L CB -0.648 41.390 42.059 -0.035 0.000 0.891 158 L HN 0.135 nan 8.230 nan 0.000 0.431 159 C N -0.338 118.912 119.300 -0.083 0.000 2.413 159 C HA -0.210 4.244 4.460 -0.009 0.000 0.278 159 C C 2.761 177.586 174.990 -0.275 0.000 1.224 159 C CA 0.776 59.637 59.018 -0.262 0.000 1.732 159 C CB -0.835 26.563 27.740 -0.570 0.000 2.050 159 C HN 0.463 nan 8.230 nan 0.000 0.463 160 L N 1.722 122.824 121.223 -0.201 0.000 1.989 160 L HA -0.087 4.248 4.340 -0.009 0.000 0.211 160 L C 2.609 179.626 176.870 0.246 0.000 1.071 160 L CA 2.519 57.397 54.840 0.063 0.000 0.749 160 L CB -1.028 41.013 42.059 -0.030 0.000 0.890 160 L HN 0.302 nan 8.230 nan 0.000 0.431 161 A N -0.987 121.988 122.820 0.260 0.000 1.902 161 A HA -0.243 4.072 4.320 -0.009 0.000 0.217 161 A C 2.241 179.948 177.584 0.204 0.000 1.181 161 A CA 1.731 53.909 52.037 0.235 0.000 0.623 161 A CB -0.716 18.346 19.000 0.103 0.000 0.818 161 A HN 0.568 nan 8.150 nan 0.000 0.443 162 E N -0.330 119.983 120.200 0.188 0.000 2.047 162 E HA -0.229 4.116 4.350 -0.009 0.000 0.191 162 E C 1.930 178.688 176.600 0.264 0.000 0.987 162 E CA 1.752 58.272 56.400 0.200 0.000 0.799 162 E CB -0.614 29.198 29.700 0.187 0.000 0.752 162 E HN 0.756 nan 8.360 nan 0.000 0.449 163 H N -0.376 118.860 119.070 0.277 0.000 2.290 163 H HA -0.129 4.421 4.556 -0.010 0.000 0.298 163 H C 1.937 177.474 175.328 0.348 0.000 1.087 163 H CA 2.611 58.888 56.048 0.382 0.000 1.291 163 H CB -0.202 29.919 29.762 0.598 0.000 1.369 163 H HN 0.433 nan 8.280 nan 0.000 0.492 164 T N -1.008 113.639 114.554 0.156 0.000 2.770 164 T HA -0.145 4.200 4.350 -0.009 0.000 0.263 164 T C 2.476 177.213 174.700 0.061 0.000 1.039 164 T CA 1.873 64.008 62.100 0.059 0.000 1.142 164 T CB -0.862 68.148 68.868 0.237 0.000 0.868 164 T HN 0.456 nan 8.240 nan 0.000 0.435 165 S N 1.704 117.523 115.700 0.199 0.000 2.383 165 S HA 0.034 4.499 4.470 -0.009 0.000 0.229 165 S C 2.406 177.078 174.600 0.120 0.000 1.030 165 S CA 1.157 59.474 58.200 0.196 0.000 1.002 165 S CB -1.514 61.790 63.200 0.174 0.000 0.829 165 S HN 0.713 nan 8.310 nan 0.000 0.467 166 G N 2.080 110.942 108.800 0.103 0.000 2.402 166 G HA2 -0.038 3.916 3.960 -0.009 0.000 0.216 166 G HA3 -0.038 3.916 3.960 -0.009 0.000 0.216 166 G C 1.384 176.349 174.900 0.108 0.000 1.162 166 G CA 0.950 46.116 45.100 0.109 0.000 0.777 166 G HN 0.484 nan 8.290 nan 0.000 0.539 167 I N 1.852 122.461 120.570 0.065 0.000 2.286 167 I HA -0.026 4.139 4.170 -0.009 0.000 0.245 167 I C 3.186 179.388 176.117 0.141 0.000 1.104 167 I CA 1.004 62.397 61.300 0.156 0.000 1.397 167 I CB -1.313 36.751 38.000 0.107 0.000 1.072 167 I HN 0.246 nan 8.210 nan 0.000 0.417 168 A N 0.874 123.726 122.820 0.052 0.000 2.070 168 A HA -0.027 4.288 4.320 -0.009 0.000 0.220 168 A C 2.526 180.153 177.584 0.072 0.000 1.159 168 A CA 1.488 53.557 52.037 0.054 0.000 0.656 168 A CB -0.554 18.488 19.000 0.070 0.000 0.800 168 A HN 0.397 nan 8.150 nan 0.000 0.453 169 A N -0.632 122.223 122.820 0.058 0.000 1.972 169 A HA -0.109 4.205 4.320 -0.009 0.000 0.219 169 A C 2.116 179.665 177.584 -0.059 0.000 1.169 169 A CA 1.718 53.766 52.037 0.018 0.000 0.635 169 A CB -0.161 18.853 19.000 0.023 0.000 0.810 169 A HN 0.332 nan 8.150 nan 0.000 0.446 170 K N -1.960 118.373 120.400 -0.110 0.000 2.287 170 K HA 0.244 4.558 4.320 -0.009 0.000 0.199 170 K C -0.665 175.552 176.600 -0.638 0.000 1.061 170 K CA 0.455 56.515 56.287 -0.377 0.000 0.976 170 K CB 0.232 32.459 32.500 -0.456 0.000 0.898 170 K HN 0.459 nan 8.250 nan 0.000 0.492 171 F N 2.454 122.320 119.950 -0.140 0.000 2.550 171 F HA 0.244 4.766 4.527 -0.009 0.000 0.348 171 F C -1.693 174.051 175.800 -0.093 0.000 1.219 171 F CA -1.877 55.954 58.000 -0.282 0.000 1.203 171 F CB 1.572 40.081 39.000 -0.819 0.000 1.436 171 F HN -0.112 nan 8.300 nan 0.000 0.541 172 P HA -0.166 nan 4.420 nan 0.000 0.225 172 P C 1.490 178.926 177.300 0.228 0.000 1.148 172 P CA 1.176 64.374 63.100 0.164 0.000 0.779 172 P CB 0.086 31.870 31.700 0.141 0.000 0.780 173 S N -0.521 115.331 115.700 0.252 0.000 2.474 173 S HA -0.116 4.349 4.470 -0.009 0.000 0.235 173 S C 1.966 176.778 174.600 0.352 0.000 0.997 173 S CA 0.182 58.563 58.200 0.302 0.000 0.949 173 S CB -1.585 61.801 63.200 0.310 0.000 0.766 173 S HN 0.100 nan 8.310 nan 0.000 0.517 174 I N 0.345 121.139 120.570 0.374 0.000 2.300 174 I HA -0.269 3.896 4.170 -0.009 0.000 0.252 174 I C 1.600 177.891 176.117 0.289 0.000 1.119 174 I CA 1.645 63.093 61.300 0.247 0.000 1.384 174 I CB -0.132 37.947 38.000 0.132 0.000 1.062 174 I HN 0.357 nan 8.210 nan 0.000 0.426 175 Y N 0.552 121.080 120.300 0.380 0.000 2.546 175 Y HA -0.010 4.535 4.550 -0.009 0.000 0.287 175 Y C 0.470 176.566 175.900 0.328 0.000 1.158 175 Y CA -0.811 57.506 58.100 0.361 0.000 1.307 175 Y CB -0.207 38.388 38.460 0.225 0.000 1.036 175 Y HN 0.125 nan 8.280 nan 0.000 0.532 176 D N 0.360 120.999 120.400 0.397 0.000 2.487 176 D HA 0.111 4.746 4.640 -0.009 0.000 0.243 176 D C 1.315 177.708 176.300 0.156 0.000 1.154 176 D CA 1.579 55.721 54.000 0.237 0.000 0.876 176 D CB 0.781 41.688 40.800 0.179 0.000 1.161 176 D HN 0.483 nan 8.370 nan 0.000 0.478 177 G N 1.862 110.642 108.800 -0.033 0.000 2.205 177 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.261 177 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.261 177 G C 0.400 174.912 174.900 -0.648 0.000 0.980 177 G CA -0.158 44.714 45.100 -0.381 0.000 0.632 177 G HN 0.448 nan 8.290 nan 0.000 0.533 178 F N 1.008 121.052 119.950 0.157 0.000 2.564 178 F HA 0.358 4.877 4.527 -0.013 0.000 0.329 178 F C -1.051 174.801 175.800 0.087 0.000 1.458 178 F CA -1.262 56.827 58.000 0.149 0.000 1.117 178 F CB 1.581 40.760 39.000 0.299 0.000 1.383 178 F HN -0.056 nan 8.300 nan 0.000 0.571 179 P HA -0.149 nan 4.420 nan 0.000 0.220 179 P C 0.841 178.133 177.300 -0.013 0.000 1.148 179 P CA 1.398 64.515 63.100 0.028 0.000 0.803 179 P CB 0.390 32.089 31.700 -0.001 0.000 0.782 180 E N -0.310 119.907 120.200 0.027 0.000 2.204 180 E HA -0.105 4.240 4.350 -0.009 0.000 0.195 180 E C 2.017 178.597 176.600 -0.033 0.000 0.990 180 E CA 0.837 57.235 56.400 -0.002 0.000 0.821 180 E CB -0.637 29.075 29.700 0.020 0.000 0.750 180 E HN 0.238 nan 8.360 nan 0.000 0.477 181 I N 0.736 121.277 120.570 -0.048 0.000 2.406 181 I HA -0.124 4.041 4.170 -0.009 0.000 0.249 181 I C 2.187 178.234 176.117 -0.117 0.000 1.122 181 I CA 1.064 62.274 61.300 -0.150 0.000 1.431 181 I CB -0.799 36.928 38.000 -0.455 0.000 1.087 181 I HN 0.090 nan 8.210 nan 0.000 0.424 182 K N 1.485 121.670 120.400 -0.358 0.000 2.057 182 K HA -0.112 4.203 4.320 -0.009 0.000 0.206 182 K C 2.222 178.609 176.600 -0.355 0.000 1.050 182 K CA 1.462 57.236 56.287 -0.855 0.000 0.935 182 K CB 0.045 31.907 32.500 -1.064 0.000 0.715 182 K HN 0.200 nan 8.250 nan 0.000 0.439 183 A N 0.490 123.187 122.820 -0.204 0.000 1.933 183 A HA -0.237 4.078 4.320 -0.009 0.000 0.218 183 A C 1.936 179.458 177.584 -0.103 0.000 1.175 183 A CA 2.009 53.967 52.037 -0.132 0.000 0.628 183 A CB -0.946 17.997 19.000 -0.095 0.000 0.814 183 A HN 0.659 nan 8.150 nan 0.000 0.444 184 H N -0.081 118.899 119.070 -0.150 0.000 2.319 184 H HA 0.001 4.551 4.556 -0.011 0.000 0.299 184 H C 2.152 177.434 175.328 -0.076 0.000 1.092 184 H CA 2.153 58.127 56.048 -0.122 0.000 1.302 184 H CB -0.267 29.428 29.762 -0.112 0.000 1.373 184 H HN 0.381 nan 8.280 nan 0.000 0.497 185 A N 0.829 123.642 122.820 -0.011 0.000 1.883 185 A HA -0.218 4.097 4.320 -0.009 0.000 0.217 185 A C 2.260 179.795 177.584 -0.081 0.000 1.186 185 A CA 1.953 53.985 52.037 -0.009 0.000 0.624 185 A CB -0.560 18.525 19.000 0.142 0.000 0.822 185 A HN 0.723 nan 8.150 nan 0.000 0.444 186 E N -0.582 119.560 120.200 -0.098 0.000 2.106 186 E HA -0.187 4.157 4.350 -0.009 0.000 0.192 186 E C 2.103 178.645 176.600 -0.097 0.000 0.984 186 E CA 1.181 57.531 56.400 -0.083 0.000 0.806 186 E CB -0.140 29.507 29.700 -0.088 0.000 0.750 186 E HN 0.665 nan 8.360 nan 0.000 0.458 187 K N 1.104 121.415 120.400 -0.148 0.000 2.002 187 K HA -0.153 4.162 4.320 -0.009 0.000 0.209 187 K C 2.166 178.700 176.600 -0.111 0.000 1.048 187 K CA 1.331 57.522 56.287 -0.161 0.000 0.930 187 K CB -0.055 32.283 32.500 -0.269 0.000 0.714 187 K HN -0.044 nan 8.250 nan 0.000 0.438 188 V N 1.399 121.214 119.914 -0.165 0.000 2.287 188 V HA -0.236 3.879 4.120 -0.009 0.000 0.248 188 V C 2.262 178.341 176.094 -0.024 0.000 1.053 188 V CA 1.994 64.255 62.300 -0.065 0.000 1.027 188 V CB -0.509 31.204 31.823 -0.183 0.000 0.646 188 V HN 0.347 nan 8.190 nan 0.000 0.447 189 R N 0.582 121.062 120.500 -0.034 0.000 2.307 189 R HA -0.021 4.314 4.340 -0.009 0.000 0.199 189 R C 2.152 178.457 176.300 0.007 0.000 1.000 189 R CA 0.988 57.090 56.100 0.004 0.000 1.023 189 R CB -0.207 30.102 30.300 0.015 0.000 0.908 189 R HN 0.690 nan 8.270 nan 0.000 0.473 190 S N -0.119 115.578 115.700 -0.004 0.000 2.575 190 S HA 0.116 4.581 4.470 -0.009 0.000 0.215 190 S C 0.812 175.422 174.600 0.017 0.000 0.966 190 S CA -0.325 57.876 58.200 0.002 0.000 0.911 190 S CB 0.136 63.329 63.200 -0.011 0.000 0.780 190 S HN -0.024 nan 8.310 nan 0.000 0.514 191 I N 3.651 124.237 120.570 0.027 0.000 2.742 191 I HA 0.137 4.302 4.170 -0.009 0.000 0.287 191 I C -1.380 174.757 176.117 0.033 0.000 1.186 191 I CA -1.958 59.365 61.300 0.038 0.000 1.417 191 I CB -0.221 37.799 38.000 0.034 0.000 1.377 191 I HN 0.043 nan 8.210 nan 0.000 0.556 192 P HA -0.209 nan 4.420 nan 0.000 0.216 192 P C 1.482 178.809 177.300 0.044 0.000 1.157 192 P CA 2.168 65.289 63.100 0.034 0.000 0.880 192 P CB 0.323 32.041 31.700 0.031 0.000 0.791 193 A N -1.022 121.822 122.820 0.041 0.000 1.972 193 A HA -0.144 4.170 4.320 -0.009 0.000 0.219 193 A C 2.147 179.780 177.584 0.082 0.000 1.169 193 A CA 1.177 53.243 52.037 0.049 0.000 0.635 193 A CB -1.432 17.581 19.000 0.021 0.000 0.810 193 A HN 0.111 nan 8.150 nan 0.000 0.446 194 L N -0.290 120.971 121.223 0.064 0.000 2.095 194 L HA -0.047 4.287 4.340 -0.009 0.000 0.204 194 L C 2.287 179.240 176.870 0.139 0.000 1.080 194 L CA 2.208 57.113 54.840 0.108 0.000 0.759 194 L CB -0.943 41.142 42.059 0.043 0.000 0.914 194 L HN 0.538 nan 8.230 nan 0.000 0.439 195 K N 0.151 120.598 120.400 0.079 0.000 2.032 195 K HA -0.282 4.033 4.320 -0.009 0.000 0.209 195 K C 2.140 178.773 176.600 0.055 0.000 1.048 195 K CA 1.871 58.189 56.287 0.052 0.000 0.927 195 K CB 0.017 32.535 32.500 0.031 0.000 0.712 195 K HN -0.027 nan 8.250 nan 0.000 0.441 196 K N 0.965 121.413 120.400 0.079 0.000 2.057 196 K HA -0.199 4.116 4.320 -0.009 0.000 0.207 196 K C 1.820 178.493 176.600 0.121 0.000 1.049 196 K CA 1.806 58.142 56.287 0.082 0.000 0.931 196 K CB -0.835 31.719 32.500 0.089 0.000 0.714 196 K HN 0.551 nan 8.250 nan 0.000 0.440 197 W N 0.922 122.222 121.300 0.000 0.000 2.388 197 W HA -0.163 4.491 4.660 -0.010 0.000 0.294 197 W C 1.530 178.053 176.519 0.008 0.000 1.212 197 W CA 1.294 58.644 57.345 0.008 0.000 1.271 197 W CB -0.092 29.376 29.460 0.013 0.000 1.126 197 W HN 0.063 nan 8.180 nan 0.000 0.535 198 I N 1.156 121.632 120.570 -0.158 0.000 2.315 198 I HA -0.289 3.876 4.170 -0.009 0.000 0.248 198 I C 2.253 178.216 176.117 -0.256 0.000 1.117 198 I CA 1.585 62.727 61.300 -0.262 0.000 1.404 198 I CB -0.586 37.374 38.000 -0.067 0.000 1.071 198 I HN -0.049 nan 8.210 nan 0.000 0.419 199 E N 0.041 120.147 120.200 -0.157 0.000 2.153 199 E HA -0.200 4.145 4.350 -0.009 0.000 0.194 199 E C 1.912 178.411 176.600 -0.169 0.000 0.988 199 E CA 1.878 58.203 56.400 -0.125 0.000 0.811 199 E CB -0.001 29.663 29.700 -0.060 0.000 0.746 199 E HN 0.598 nan 8.360 nan 0.000 0.466 200 T N -1.522 112.886 114.554 -0.243 0.000 2.985 200 T HA 0.091 4.436 4.350 -0.009 0.000 0.254 200 T C 0.809 175.259 174.700 -0.417 0.000 1.021 200 T CA -0.586 61.373 62.100 -0.235 0.000 0.957 200 T CB -0.054 68.752 68.868 -0.103 0.000 1.047 200 T HN 0.043 nan 8.240 nan 0.000 0.511 201 R N 1.776 121.804 120.500 -0.787 0.000 2.738 201 R HA 0.427 4.762 4.340 -0.009 0.000 0.268 201 R C -2.721 173.319 176.300 -0.433 0.000 1.062 201 R CA -1.316 54.192 56.100 -0.987 0.000 1.158 201 R CB -1.093 28.362 30.300 -1.409 0.000 1.046 201 R HN 0.019 nan 8.270 nan 0.000 0.493 202 P HA -0.060 nan 4.420 nan 0.000 0.268 202 P C -0.988 176.227 177.300 -0.142 0.000 1.205 202 P CA 0.042 63.054 63.100 -0.147 0.000 0.771 202 P CB 0.576 32.230 31.700 -0.077 0.000 0.858 203 E N 2.468 122.601 120.200 -0.112 0.000 2.180 203 E HA 0.221 4.566 4.350 -0.009 0.000 0.283 203 E C -0.654 175.897 176.600 -0.081 0.000 1.061 203 E CA -0.231 56.114 56.400 -0.093 0.000 0.861 203 E CB 0.248 29.904 29.700 -0.074 0.000 1.056 203 E HN 0.499 nan 8.360 nan 0.000 0.407 204 T N 1.204 115.706 114.554 -0.088 0.000 2.906 204 T HA 0.339 4.684 4.350 -0.009 0.000 0.295 204 T C 0.690 175.356 174.700 -0.058 0.000 1.061 204 T CA -0.954 61.084 62.100 -0.102 0.000 1.000 204 T CB 1.700 70.444 68.868 -0.207 0.000 1.103 204 T HN 0.391 nan 8.240 nan 0.000 0.486 205 K N -0.144 120.255 120.400 -0.002 0.000 2.217 205 K HA 0.171 4.486 4.320 -0.009 0.000 0.202 205 K C 0.370 177.081 176.600 0.184 0.000 1.051 205 K CA 0.988 57.328 56.287 0.087 0.000 0.952 205 K CB -0.130 32.446 32.500 0.127 0.000 0.736 205 K HN 0.675 nan 8.250 nan 0.000 0.453 206 F N 0.000 119.987 119.950 0.062 0.000 2.286 206 F HA 0.000 4.521 4.527 -0.009 0.000 0.279 206 F CA 0.000 58.066 58.000 0.109 0.000 1.383 206 F CB 0.000 39.065 39.000 0.109 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574