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 1lmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYDRcELAR ALKASGMDGY AGNSLPNWVc LSKWESSYNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RYWcDDGRTP GAKNVcGIRc SQLLTDDLTV AIRcAKRVVL DATA SEQUENCE DPNGIGAWVA WRLHcQNQDL RSYVAGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 2 V N 4.896 124.807 119.914 -0.005 0.000 2.318 2 V HA 0.317 4.437 4.120 -0.001 0.000 0.271 2 V C -0.576 175.531 176.094 0.022 0.000 1.030 2 V CA -0.592 61.749 62.300 0.069 0.000 0.844 2 V CB 0.055 31.911 31.823 0.054 0.000 1.015 2 V HN 0.567 nan 8.190 nan 0.000 0.460 3 Y N 2.587 122.886 120.300 -0.002 0.000 2.397 3 Y HA 0.218 4.768 4.550 -0.001 0.000 0.335 3 Y C 0.807 176.603 175.900 -0.174 0.000 1.213 3 Y CA -0.294 57.756 58.100 -0.082 0.000 1.391 3 Y CB 0.531 38.922 38.460 -0.115 0.000 1.293 3 Y HN 0.786 nan 8.280 nan 0.000 0.557 4 D N 1.212 121.569 120.400 -0.071 0.000 2.304 4 D HA 0.145 4.784 4.640 -0.001 0.000 0.247 4 D C 1.323 177.441 176.300 -0.304 0.000 1.089 4 D CA -0.449 53.459 54.000 -0.155 0.000 0.910 4 D CB 0.904 41.644 40.800 -0.101 0.000 1.199 4 D HN 0.561 nan 8.370 nan 0.000 0.426 5 R N 2.357 122.594 120.500 -0.439 0.000 2.094 5 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 5 R C 1.517 177.696 176.300 -0.201 0.000 1.137 5 R CA 2.010 57.810 56.100 -0.499 0.000 0.943 5 R CB -0.717 29.433 30.300 -0.250 0.000 0.850 5 R HN 0.683 nan 8.270 nan 0.000 0.433 6 c N 0.592 119.131 118.600 -0.101 0.000 2.457 6 c HA -0.010 4.559 4.570 -0.001 0.000 0.278 6 c C 2.552 176.631 174.090 -0.018 0.000 1.309 6 c CA 0.722 57.029 56.329 -0.037 0.000 1.735 6 c CB -0.725 41.772 42.510 -0.023 0.000 1.992 6 c HN 0.662 nan 8.230 nan 0.000 0.493 7 E N 0.701 120.893 120.200 -0.014 0.000 2.085 7 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 7 E C 2.043 178.719 176.600 0.125 0.000 0.994 7 E CA 1.255 57.687 56.400 0.053 0.000 0.801 7 E CB -0.187 29.539 29.700 0.043 0.000 0.743 7 E HN 0.527 nan 8.360 nan 0.000 0.453 8 L N 0.864 122.138 121.223 0.086 0.000 2.027 8 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 8 L C 2.332 179.180 176.870 -0.038 0.000 1.074 8 L CA 2.196 57.008 54.840 -0.047 0.000 0.745 8 L CB -0.773 41.183 42.059 -0.172 0.000 0.898 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.215 122.599 122.820 -0.010 0.000 1.908 9 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 9 A C 2.416 180.010 177.584 0.017 0.000 1.181 9 A CA 2.028 54.081 52.037 0.026 0.000 0.627 9 A CB -0.603 18.423 19.000 0.044 0.000 0.818 9 A HN 0.539 nan 8.150 nan 0.000 0.445 10 R N -0.707 119.803 120.500 0.016 0.000 2.073 10 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 10 R C 2.532 178.835 176.300 0.006 0.000 1.134 10 R CA 1.260 57.369 56.100 0.015 0.000 0.952 10 R CB -0.518 29.794 30.300 0.020 0.000 0.850 10 R HN 0.518 nan 8.270 nan 0.000 0.433 11 A N 1.339 124.163 122.820 0.007 0.000 1.902 11 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 11 A C 2.213 179.763 177.584 -0.056 0.000 1.181 11 A CA 1.139 53.167 52.037 -0.014 0.000 0.623 11 A CB -0.508 18.488 19.000 -0.006 0.000 0.818 11 A HN 0.159 nan 8.150 nan 0.000 0.443 12 L N -0.994 120.189 121.223 -0.067 0.000 2.027 12 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 12 L C 2.625 179.440 176.870 -0.091 0.000 1.074 12 L CA 1.839 56.618 54.840 -0.102 0.000 0.745 12 L CB -0.470 41.545 42.059 -0.073 0.000 0.898 12 L HN 0.351 nan 8.230 nan 0.000 0.433 13 K N 0.890 121.268 120.400 -0.036 0.000 2.032 13 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 13 K C 2.017 178.602 176.600 -0.025 0.000 1.048 13 K CA 1.716 57.994 56.287 -0.015 0.000 0.927 13 K CB -0.424 32.082 32.500 0.011 0.000 0.712 13 K HN 0.219 nan 8.250 nan 0.000 0.441 14 A N -0.358 122.447 122.820 -0.025 0.000 1.972 14 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 14 A C 1.972 179.531 177.584 -0.040 0.000 1.169 14 A CA 1.976 53.999 52.037 -0.023 0.000 0.635 14 A CB -0.470 18.521 19.000 -0.015 0.000 0.810 14 A HN 0.328 nan 8.150 nan 0.000 0.446 15 S N -1.517 114.141 115.700 -0.069 0.000 2.605 15 S HA 0.376 4.846 4.470 -0.001 0.000 0.217 15 S C 1.257 175.780 174.600 -0.128 0.000 0.958 15 S CA 0.658 58.797 58.200 -0.101 0.000 0.919 15 S CB 0.025 63.143 63.200 -0.137 0.000 0.780 15 S HN 1.578 nan 8.310 nan 0.000 0.507 16 G N 1.681 110.427 108.800 -0.091 0.000 2.137 16 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.237 16 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.237 16 G C 0.715 175.570 174.900 -0.075 0.000 1.002 16 G CA 0.384 45.453 45.100 -0.052 0.000 0.702 16 G HN 0.389 nan 8.290 nan 0.000 0.515 17 M N 0.261 119.741 119.600 -0.200 0.000 2.419 17 M HA 0.099 4.579 4.480 -0.001 0.000 0.264 17 M C 0.945 177.213 176.300 -0.053 0.000 1.082 17 M CA 0.501 55.581 55.300 -0.367 0.000 1.119 17 M CB -0.618 31.510 32.600 -0.787 0.000 1.398 17 M HN 0.269 nan 8.290 nan 0.000 0.453 18 D N 1.209 121.633 120.400 0.040 0.000 2.348 18 D HA 0.318 4.958 4.640 -0.001 0.000 0.259 18 D C 1.142 177.532 176.300 0.151 0.000 1.296 18 D CA 1.173 55.254 54.000 0.136 0.000 0.931 18 D CB -0.086 40.768 40.800 0.090 0.000 1.067 18 D HN 0.561 nan 8.370 nan 0.000 0.503 19 G N 3.526 112.457 108.800 0.218 0.000 2.157 19 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.239 19 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.239 19 G C 0.239 175.226 174.900 0.146 0.000 0.982 19 G CA -0.056 45.133 45.100 0.149 0.000 0.650 19 G HN 0.562 nan 8.290 nan 0.000 0.527 20 Y N 1.111 121.491 120.300 0.134 0.000 2.729 20 Y HA 0.284 4.834 4.550 -0.001 0.000 0.331 20 Y C 1.333 177.311 175.900 0.130 0.000 1.208 20 Y CA 0.972 59.124 58.100 0.087 0.000 1.521 20 Y CB 0.271 38.725 38.460 -0.011 0.000 1.233 20 Y HN 1.687 nan 8.280 nan 0.000 0.539 21 A N 4.202 126.741 122.820 -0.468 0.000 2.799 21 A HA -0.140 4.180 4.320 -0.001 0.000 0.287 21 A C 1.568 179.100 177.584 -0.086 0.000 1.484 21 A CA 1.404 53.288 52.037 -0.253 0.000 0.813 21 A CB -2.229 16.688 19.000 -0.139 0.000 1.009 21 A HN 2.426 nan 8.150 nan 0.000 0.545 22 G N -2.035 106.731 108.800 -0.057 0.000 2.143 22 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.248 22 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.248 22 G C -0.249 174.647 174.900 -0.007 0.000 0.991 22 G CA 0.616 45.702 45.100 -0.023 0.000 0.689 22 G HN 1.458 nan 8.290 nan 0.000 0.522 23 N N 1.125 119.847 118.700 0.037 0.000 2.485 23 N HA 0.517 5.257 4.740 -0.001 0.000 0.243 23 N C 0.349 175.929 175.510 0.117 0.000 0.987 23 N CA 0.193 53.216 53.050 -0.046 0.000 0.940 23 N CB 1.256 39.566 38.487 -0.296 0.000 1.122 23 N HN 0.463 nan 8.380 nan 0.000 0.509 24 S N 1.515 117.250 115.700 0.058 0.000 2.584 24 S HA 0.045 4.515 4.470 -0.001 0.000 0.270 24 S C 1.317 176.039 174.600 0.203 0.000 1.346 24 S CA -0.744 57.534 58.200 0.130 0.000 1.018 24 S CB 0.741 63.995 63.200 0.089 0.000 0.899 24 S HN 0.487 nan 8.310 nan 0.000 0.542 25 L N 2.339 123.717 121.223 0.258 0.000 2.010 25 L HA -0.017 4.322 4.340 -0.001 0.000 0.219 25 L C -0.962 176.056 176.870 0.246 0.000 1.077 25 L CA 2.210 57.234 54.840 0.307 0.000 0.773 25 L CB -1.720 40.449 42.059 0.183 0.000 0.892 25 L HN 0.597 nan 8.230 nan 0.000 0.436 26 P HA -0.147 nan 4.420 nan 0.000 0.217 26 P C 1.149 178.488 177.300 0.065 0.000 1.148 26 P CA 1.486 64.681 63.100 0.158 0.000 0.828 26 P CB -0.313 31.493 31.700 0.175 0.000 0.783 27 N N -1.267 117.436 118.700 0.004 0.000 2.069 27 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 27 N C 1.699 177.092 175.510 -0.196 0.000 1.031 27 N CA 1.396 54.383 53.050 -0.105 0.000 0.852 27 N CB -0.696 37.581 38.487 -0.349 0.000 1.018 27 N HN 0.339 nan 8.380 nan 0.000 0.423 28 W N 1.156 122.419 121.300 -0.061 0.000 2.388 28 W HA -0.023 4.637 4.660 -0.000 0.000 0.294 28 W C 2.344 178.858 176.519 -0.008 0.000 1.212 28 W CA -0.011 57.264 57.345 -0.117 0.000 1.271 28 W CB -0.665 28.716 29.460 -0.132 0.000 1.126 28 W HN -0.178 nan 8.180 nan 0.000 0.535 29 V N -0.371 119.684 119.914 0.235 0.000 2.379 29 V HA -0.315 3.805 4.120 -0.001 0.000 0.245 29 V C 2.205 178.341 176.094 0.071 0.000 1.044 29 V CA 1.663 64.096 62.300 0.221 0.000 1.036 29 V CB -1.285 30.689 31.823 0.251 0.000 0.664 29 V HN 0.425 nan 8.190 nan 0.000 0.453 30 c N 1.263 119.707 118.600 -0.260 0.000 2.413 30 c HA -0.154 4.416 4.570 -0.001 0.000 0.277 30 c C 2.773 176.850 174.090 -0.022 0.000 1.228 30 c CA 1.606 57.566 56.329 -0.616 0.000 1.731 30 c CB -1.097 40.930 42.510 -0.805 0.000 2.042 30 c HN 0.684 nan 8.230 nan 0.000 0.468 31 L N 1.351 122.610 121.223 0.060 0.000 2.141 31 L HA 0.048 4.387 4.340 -0.001 0.000 0.209 31 L C 2.267 179.210 176.870 0.121 0.000 1.094 31 L CA 2.576 57.500 54.840 0.140 0.000 0.763 31 L CB -1.549 40.513 42.059 0.005 0.000 0.908 31 L HN 0.244 nan 8.230 nan 0.000 0.437 32 S N 0.154 115.925 115.700 0.119 0.000 2.356 32 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 32 S C 1.914 176.404 174.600 -0.183 0.000 1.032 32 S CA 1.701 59.951 58.200 0.084 0.000 1.005 32 S CB -0.433 62.882 63.200 0.192 0.000 0.867 32 S HN 0.589 nan 8.310 nan 0.000 0.449 33 K N 0.013 120.182 120.400 -0.386 0.000 2.020 33 K HA -0.184 4.136 4.320 -0.001 0.000 0.212 33 K C 1.866 178.038 176.600 -0.713 0.000 1.050 33 K CA 1.807 57.528 56.287 -0.944 0.000 0.929 33 K CB -0.274 31.791 32.500 -0.725 0.000 0.714 33 K HN 0.443 nan 8.250 nan 0.000 0.443 34 W N 1.255 122.436 121.300 -0.198 0.000 2.418 34 W HA -0.053 4.607 4.660 -0.000 0.000 0.292 34 W C 2.378 178.861 176.519 -0.059 0.000 1.213 34 W CA 0.180 57.430 57.345 -0.158 0.000 1.283 34 W CB 0.053 29.438 29.460 -0.124 0.000 1.119 34 W HN 0.159 nan 8.180 nan 0.000 0.542 35 E N -0.221 120.093 120.200 0.190 0.000 2.046 35 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 35 E C 1.970 178.616 176.600 0.077 0.000 0.982 35 E CA 1.881 58.392 56.400 0.185 0.000 0.800 35 E CB -0.550 29.304 29.700 0.258 0.000 0.756 35 E HN 0.322 nan 8.360 nan 0.000 0.449 36 S N -1.595 114.090 115.700 -0.025 0.000 2.787 36 S HA 0.149 4.619 4.470 -0.001 0.000 0.255 36 S C 0.379 174.903 174.600 -0.127 0.000 1.051 36 S CA 0.239 58.410 58.200 -0.049 0.000 1.124 36 S CB 0.598 63.785 63.200 -0.023 0.000 1.104 36 S HN -0.026 nan 8.310 nan 0.000 0.623 37 S N 1.143 116.667 115.700 -0.294 0.000 3.641 37 S HA -0.217 4.253 4.470 -0.001 0.000 0.346 37 S C -0.074 174.377 174.600 -0.249 0.000 1.074 37 S CA 0.805 58.761 58.200 -0.408 0.000 1.026 37 S CB -2.570 60.509 63.200 -0.201 0.000 0.908 37 S HN 1.026 nan 8.310 nan 0.000 0.479 38 Y N -2.683 117.590 120.300 -0.045 0.000 4.409 38 Y HA -0.226 4.324 4.550 -0.000 0.000 0.228 38 Y C 0.533 176.448 175.900 0.025 0.000 1.108 38 Y CA 0.608 58.697 58.100 -0.018 0.000 1.955 38 Y CB -2.153 36.324 38.460 0.028 0.000 1.615 38 Y HN 0.669 nan 8.280 nan 0.000 0.665 39 N N 0.888 119.648 118.700 0.100 0.000 2.437 39 N HA 0.252 4.991 4.740 -0.001 0.000 0.259 39 N C 1.061 176.603 175.510 0.054 0.000 0.983 39 N CA 0.431 53.533 53.050 0.087 0.000 0.937 39 N CB 1.165 39.681 38.487 0.048 0.000 1.122 39 N HN 0.242 nan 8.380 nan 0.000 0.499 40 T N 0.867 115.471 114.554 0.083 0.000 2.929 40 T HA -0.144 4.206 4.350 -0.001 0.000 0.271 40 T C 0.923 175.656 174.700 0.053 0.000 1.085 40 T CA 1.256 63.382 62.100 0.043 0.000 1.125 40 T CB -0.111 68.807 68.868 0.084 0.000 0.874 40 T HN 0.605 nan 8.240 nan 0.000 0.494 41 Q N 0.773 120.607 119.800 0.058 0.000 2.360 41 Q HA 0.470 4.810 4.340 -0.001 0.000 0.202 41 Q C 0.807 176.837 176.000 0.049 0.000 0.915 41 Q CA -0.177 55.662 55.803 0.061 0.000 0.943 41 Q CB 0.198 28.966 28.738 0.050 0.000 1.064 41 Q HN 0.701 nan 8.270 nan 0.000 0.511 42 A N 1.895 124.737 122.820 0.037 0.000 2.511 42 A HA 0.271 4.591 4.320 -0.001 0.000 0.242 42 A C 0.408 177.986 177.584 -0.009 0.000 1.069 42 A CA 0.327 52.373 52.037 0.015 0.000 0.763 42 A CB 0.129 19.137 19.000 0.013 0.000 1.001 42 A HN 0.227 nan 8.150 nan 0.000 0.498 43 T N -0.157 114.365 114.554 -0.054 0.000 2.912 43 T HA 0.614 4.964 4.350 -0.001 0.000 0.299 43 T C -0.953 173.672 174.700 -0.126 0.000 1.052 43 T CA -0.829 61.170 62.100 -0.167 0.000 0.996 43 T CB 1.461 70.201 68.868 -0.213 0.000 1.070 43 T HN 0.732 nan 8.240 nan 0.000 0.465 44 N N 0.775 119.376 118.700 -0.166 0.000 2.500 44 N HA 0.443 5.183 4.740 -0.001 0.000 0.291 44 N C -1.024 174.428 175.510 -0.096 0.000 1.092 44 N CA -0.641 52.358 53.050 -0.084 0.000 0.890 44 N CB 1.853 40.326 38.487 -0.024 0.000 1.466 44 N HN 0.712 nan 8.380 nan 0.000 0.507 45 R N 2.246 122.707 120.500 -0.065 0.000 2.390 45 R HA 0.394 4.734 4.340 -0.001 0.000 0.291 45 R C -0.677 175.617 176.300 -0.010 0.000 1.070 45 R CA -0.077 55.998 56.100 -0.042 0.000 1.014 45 R CB 0.218 30.503 30.300 -0.025 0.000 1.007 45 R HN 0.676 nan 8.270 nan 0.000 0.466 46 N N -0.138 118.564 118.700 0.003 0.000 2.477 46 N HA 0.143 4.883 4.740 -0.001 0.000 0.284 46 N C 0.545 176.064 175.510 0.015 0.000 1.182 46 N CA -0.204 52.857 53.050 0.018 0.000 0.949 46 N CB 1.510 40.016 38.487 0.032 0.000 1.204 46 N HN 0.758 nan 8.380 nan 0.000 0.526 47 T N -2.598 111.967 114.554 0.018 0.000 2.881 47 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 47 T C 1.027 175.733 174.700 0.010 0.000 1.068 47 T CA 1.417 63.526 62.100 0.014 0.000 1.131 47 T CB -0.351 68.527 68.868 0.016 0.000 0.871 47 T HN 0.681 nan 8.240 nan 0.000 0.479 48 D N 0.749 121.156 120.400 0.011 0.000 2.349 48 D HA 0.224 4.864 4.640 -0.001 0.000 0.224 48 D C 1.667 177.964 176.300 -0.005 0.000 1.029 48 D CA 0.662 54.663 54.000 0.002 0.000 0.879 48 D CB -0.708 40.093 40.800 0.003 0.000 0.906 48 D HN 0.661 nan 8.370 nan 0.000 0.528 49 G N -0.039 108.763 108.800 0.003 0.000 2.176 49 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.232 49 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.232 49 G C 0.376 175.284 174.900 0.014 0.000 0.986 49 G CA 0.366 45.469 45.100 0.005 0.000 0.643 49 G HN 0.834 nan 8.290 nan 0.000 0.522 50 S N -0.470 115.239 115.700 0.015 0.000 2.693 50 S HA 0.831 5.301 4.470 -0.001 0.000 0.276 50 S C -0.113 174.515 174.600 0.048 0.000 1.192 50 S CA 0.538 58.761 58.200 0.039 0.000 0.994 50 S CB 2.344 65.559 63.200 0.025 0.000 1.012 50 S HN 0.697 nan 8.310 nan 0.000 0.550 51 T N 1.523 116.129 114.554 0.085 0.000 2.893 51 T HA 0.474 4.823 4.350 -0.001 0.000 0.293 51 T C -1.696 172.969 174.700 -0.058 0.000 1.027 51 T CA -0.754 61.313 62.100 -0.054 0.000 0.988 51 T CB 1.424 70.171 68.868 -0.202 0.000 1.043 51 T HN 0.641 nan 8.240 nan 0.000 0.461 52 D N 1.608 121.908 120.400 -0.166 0.000 2.198 52 D HA 0.383 5.023 4.640 -0.001 0.000 0.245 52 D C -0.925 175.223 176.300 -0.253 0.000 1.079 52 D CA -0.029 53.953 54.000 -0.032 0.000 0.854 52 D CB 1.120 41.957 40.800 0.062 0.000 1.148 52 D HN 0.433 nan 8.370 nan 0.000 0.456 53 Y N 0.400 120.782 120.300 0.136 0.000 2.376 53 Y HA 0.490 5.040 4.550 -0.001 0.000 0.340 53 Y C 1.161 177.130 175.900 0.114 0.000 0.965 53 Y CA -0.318 57.850 58.100 0.113 0.000 1.078 53 Y CB 2.065 40.591 38.460 0.109 0.000 1.193 53 Y HN 0.658 nan 8.280 nan 0.000 0.452 54 G N 2.107 111.028 108.800 0.201 0.000 2.693 54 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.226 54 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.226 54 G C 0.687 175.599 174.900 0.020 0.000 1.354 54 G CA -0.003 45.158 45.100 0.101 0.000 0.873 54 G HN 0.815 nan 8.290 nan 0.000 0.562 55 I N -0.778 119.704 120.570 -0.146 0.000 2.264 55 I HA -0.059 4.111 4.170 -0.001 0.000 0.248 55 I C 2.127 178.102 176.117 -0.237 0.000 1.111 55 I CA 2.024 63.142 61.300 -0.303 0.000 1.382 55 I CB -0.152 37.501 38.000 -0.579 0.000 1.060 55 I HN 0.385 nan 8.210 nan 0.000 0.418 56 F N 0.520 120.554 119.950 0.141 0.000 2.727 56 F HA 0.193 4.720 4.527 -0.001 0.000 0.302 56 F C 0.815 176.873 175.800 0.430 0.000 1.097 56 F CA -0.458 57.689 58.000 0.245 0.000 1.330 56 F CB -0.523 38.653 39.000 0.293 0.000 1.084 56 F HN 0.007 nan 8.300 nan 0.000 0.578 57 Q N 1.008 121.047 119.800 0.399 0.000 2.443 57 Q HA -0.219 4.121 4.340 -0.001 0.000 0.337 57 Q C -0.155 176.062 176.000 0.361 0.000 1.401 57 Q CA 0.580 56.579 55.803 0.327 0.000 0.943 57 Q CB -1.889 27.015 28.738 0.277 0.000 1.177 57 Q HN 0.476 nan 8.270 nan 0.000 0.394 58 I N 1.103 121.902 120.570 0.381 0.000 2.496 58 I HA 0.049 4.219 4.170 -0.001 0.000 0.285 58 I C 1.295 177.643 176.117 0.386 0.000 1.080 58 I CA 0.059 61.544 61.300 0.308 0.000 1.404 58 I CB 0.520 38.682 38.000 0.271 0.000 1.403 58 I HN 0.171 nan 8.210 nan 0.000 0.539 59 N N 3.910 122.862 118.700 0.420 0.000 2.488 59 N HA 0.015 4.755 4.740 -0.001 0.000 0.274 59 N C 0.931 176.676 175.510 0.391 0.000 1.111 59 N CA -0.117 53.177 53.050 0.406 0.000 0.974 59 N CB 1.262 39.980 38.487 0.384 0.000 1.089 59 N HN 0.707 nan 8.380 nan 0.000 0.465 60 S N 3.189 119.074 115.700 0.307 0.000 2.561 60 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 60 S C 1.658 176.263 174.600 0.009 0.000 0.977 60 S CA 0.255 58.568 58.200 0.189 0.000 0.926 60 S CB 0.067 63.423 63.200 0.260 0.000 0.769 60 S HN 0.688 nan 8.310 nan 0.000 0.533 61 R N -0.168 120.280 120.500 -0.088 0.000 2.119 61 R HA 0.083 4.423 4.340 -0.001 0.000 0.222 61 R C 1.084 176.989 176.300 -0.657 0.000 1.088 61 R CA 1.356 57.212 56.100 -0.406 0.000 0.984 61 R CB -0.130 29.825 30.300 -0.575 0.000 0.884 61 R HN 0.581 nan 8.270 nan 0.000 0.447 62 Y N -3.358 116.758 120.300 -0.306 0.000 2.589 62 Y HA 0.172 4.722 4.550 -0.001 0.000 0.271 62 Y C 1.082 176.536 175.900 -0.744 0.000 1.107 62 Y CA -0.249 57.444 58.100 -0.679 0.000 1.273 62 Y CB 0.102 37.824 38.460 -1.229 0.000 1.266 62 Y HN 0.020 nan 8.280 nan 0.000 0.504 63 W N -0.452 120.934 121.300 0.143 0.000 2.735 63 W HA 0.300 4.959 4.660 -0.000 0.000 0.264 63 W C 0.453 176.997 176.519 0.041 0.000 1.233 63 W CA -0.093 57.303 57.345 0.085 0.000 1.408 63 W CB 0.250 29.758 29.460 0.081 0.000 1.038 63 W HN -0.024 nan 8.180 nan 0.000 0.603 64 c N -0.848 117.867 118.600 0.191 0.000 3.080 64 c HA 0.635 5.205 4.570 -0.001 0.000 0.307 64 c C -0.921 173.165 174.090 -0.007 0.000 1.311 64 c CA -1.085 55.289 56.329 0.075 0.000 1.533 64 c CB 1.398 43.932 42.510 0.040 0.000 1.970 64 c HN 0.122 nan 8.230 nan 0.000 0.467 65 D N 0.721 121.096 120.400 -0.042 0.000 2.329 65 D HA 0.439 5.079 4.640 -0.001 0.000 0.232 65 D C 0.235 176.479 176.300 -0.093 0.000 1.088 65 D CA 0.058 54.026 54.000 -0.053 0.000 0.835 65 D CB 1.000 41.778 40.800 -0.037 0.000 1.078 65 D HN 0.738 nan 8.370 nan 0.000 0.495 66 D N 2.392 122.750 120.400 -0.069 0.000 2.431 66 D HA 0.158 4.798 4.640 -0.001 0.000 0.213 66 D C 1.476 177.774 176.300 -0.004 0.000 1.130 66 D CA 0.211 54.172 54.000 -0.064 0.000 0.834 66 D CB -0.114 40.678 40.800 -0.014 0.000 0.985 66 D HN 0.595 nan 8.370 nan 0.000 0.504 67 G N 2.135 110.929 108.800 -0.010 0.000 2.196 67 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.268 67 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.268 67 G C 0.957 175.861 174.900 0.007 0.000 0.975 67 G CA 0.722 45.820 45.100 -0.003 0.000 0.648 67 G HN 0.651 nan 8.290 nan 0.000 0.538 68 R N -1.038 119.473 120.500 0.020 0.000 2.566 68 R HA 0.361 4.701 4.340 -0.001 0.000 0.388 68 R C -0.273 176.036 176.300 0.016 0.000 0.989 68 R CA 0.254 56.366 56.100 0.021 0.000 1.164 68 R CB 0.121 30.443 30.300 0.037 0.000 1.459 68 R HN 0.195 nan 8.270 nan 0.000 0.553 69 T N 4.111 118.668 114.554 0.006 0.000 2.758 69 T HA 0.355 4.705 4.350 -0.001 0.000 0.285 69 T C -2.459 172.216 174.700 -0.041 0.000 0.981 69 T CA -1.457 60.636 62.100 -0.012 0.000 0.965 69 T CB 1.825 70.685 68.868 -0.013 0.000 0.927 69 T HN 0.101 nan 8.240 nan 0.000 0.448 70 P HA 0.272 nan 4.420 nan 0.000 0.271 70 P C 0.789 178.036 177.300 -0.088 0.000 1.226 70 P CA 0.118 63.185 63.100 -0.054 0.000 0.765 70 P CB 0.597 32.273 31.700 -0.040 0.000 0.835 71 G N 2.155 110.901 108.800 -0.090 0.000 2.221 71 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.265 71 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.265 71 G C 0.398 175.193 174.900 -0.175 0.000 1.041 71 G CA -0.007 45.022 45.100 -0.118 0.000 0.807 71 G HN 0.904 nan 8.290 nan 0.000 0.502 72 A N -1.121 121.608 122.820 -0.152 0.000 2.407 72 A HA 0.742 5.061 4.320 -0.001 0.000 0.248 72 A C 1.098 178.588 177.584 -0.158 0.000 1.082 72 A CA 0.947 52.877 52.037 -0.178 0.000 0.785 72 A CB 0.557 19.489 19.000 -0.113 0.000 1.020 72 A HN 0.330 nan 8.150 nan 0.000 0.489 73 K N 0.446 120.734 120.400 -0.188 0.000 2.391 73 K HA 0.112 4.432 4.320 -0.001 0.000 0.197 73 K C 0.343 176.884 176.600 -0.099 0.000 1.087 73 K CA 0.322 56.525 56.287 -0.139 0.000 1.012 73 K CB 0.254 32.660 32.500 -0.157 0.000 0.925 73 K HN 0.758 nan 8.250 nan 0.000 0.547 74 N N 0.910 119.559 118.700 -0.085 0.000 2.686 74 N HA -0.174 4.565 4.740 -0.001 0.000 0.261 74 N C 0.287 175.808 175.510 0.019 0.000 1.001 74 N CA 0.433 53.475 53.050 -0.015 0.000 0.764 74 N CB -1.076 37.404 38.487 -0.011 0.000 0.898 74 N HN -0.024 nan 8.380 nan 0.000 0.544 75 V N -0.683 119.241 119.914 0.017 0.000 2.515 75 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 75 V C 2.293 178.508 176.094 0.202 0.000 1.058 75 V CA 1.893 64.245 62.300 0.088 0.000 1.064 75 V CB -0.288 31.533 31.823 -0.003 0.000 0.675 75 V HN 0.758 nan 8.190 nan 0.000 0.461 76 c N 0.419 119.185 118.600 0.275 0.000 2.500 76 c HA 0.314 4.884 4.570 -0.001 0.000 0.273 76 c C 1.904 176.062 174.090 0.114 0.000 1.428 76 c CA 0.321 56.772 56.329 0.204 0.000 1.766 76 c CB -1.378 41.256 42.510 0.206 0.000 1.817 76 c HN 0.840 nan 8.230 nan 0.000 0.543 77 G N 1.620 110.473 108.800 0.089 0.000 2.272 77 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.280 77 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.280 77 G C -0.234 174.688 174.900 0.036 0.000 1.067 77 G CA 0.669 45.799 45.100 0.049 0.000 0.902 77 G HN 0.790 nan 8.290 nan 0.000 0.500 78 I N -4.289 116.303 120.570 0.036 0.000 3.174 78 I HA 0.820 4.990 4.170 -0.001 0.000 0.313 78 I C -0.012 176.098 176.117 -0.012 0.000 1.155 78 I CA -1.984 59.325 61.300 0.016 0.000 0.977 78 I CB 1.465 39.481 38.000 0.026 0.000 1.248 78 I HN -0.126 nan 8.210 nan 0.000 0.453 79 R N 1.202 121.684 120.500 -0.030 0.000 2.390 79 R HA 0.285 4.624 4.340 -0.001 0.000 0.291 79 R C 0.435 176.659 176.300 -0.126 0.000 1.070 79 R CA -0.447 55.611 56.100 -0.069 0.000 1.014 79 R CB 1.068 31.333 30.300 -0.058 0.000 1.007 79 R HN 0.888 nan 8.270 nan 0.000 0.466 80 c N 0.959 119.403 118.600 -0.260 0.000 2.419 80 c HA -0.144 4.425 4.570 -0.001 0.000 0.281 80 c C 2.726 176.588 174.090 -0.380 0.000 1.336 80 c CA 1.387 57.410 56.329 -0.511 0.000 1.770 80 c CB -1.000 40.747 42.510 -1.272 0.000 1.929 80 c HN 0.917 nan 8.230 nan 0.000 0.509 81 S N 1.153 116.719 115.700 -0.224 0.000 2.402 81 S HA -0.288 4.181 4.470 -0.001 0.000 0.233 81 S C 1.563 176.152 174.600 -0.018 0.000 1.030 81 S CA 1.527 59.686 58.200 -0.068 0.000 1.003 81 S CB -0.671 62.508 63.200 -0.035 0.000 0.813 81 S HN 0.783 nan 8.310 nan 0.000 0.477 82 Q N 0.579 120.362 119.800 -0.028 0.000 2.364 82 Q HA 0.198 4.538 4.340 -0.001 0.000 0.207 82 Q C 1.743 177.758 176.000 0.024 0.000 0.970 82 Q CA 0.782 56.586 55.803 0.001 0.000 0.888 82 Q CB -0.407 28.331 28.738 0.000 0.000 0.951 82 Q HN 0.590 nan 8.270 nan 0.000 0.469 83 L N 0.052 121.293 121.223 0.030 0.000 2.599 83 L HA 0.025 4.364 4.340 -0.001 0.000 0.230 83 L C 1.345 178.270 176.870 0.091 0.000 1.141 83 L CA 0.293 55.180 54.840 0.078 0.000 0.877 83 L CB 0.139 42.278 42.059 0.132 0.000 1.009 83 L HN 0.240 nan 8.230 nan 0.000 0.447 84 L N -0.859 120.415 121.223 0.084 0.000 2.693 84 L HA 0.130 4.469 4.340 -0.001 0.000 0.235 84 L C 1.151 178.060 176.870 0.064 0.000 1.127 84 L CA -0.167 54.728 54.840 0.091 0.000 0.914 84 L CB -0.032 42.099 42.059 0.121 0.000 1.193 84 L HN 0.235 nan 8.230 nan 0.000 0.502 85 T N -4.190 110.395 114.554 0.051 0.000 2.860 85 T HA 0.052 4.401 4.350 -0.001 0.000 0.299 85 T C 0.863 175.604 174.700 0.067 0.000 1.045 85 T CA -0.572 61.557 62.100 0.048 0.000 1.071 85 T CB 1.254 70.144 68.868 0.036 0.000 0.985 85 T HN -0.002 nan 8.240 nan 0.000 0.537 86 D N 0.421 120.864 120.400 0.071 0.000 2.178 86 D HA -0.045 4.595 4.640 -0.001 0.000 0.202 86 D C 0.532 176.931 176.300 0.165 0.000 0.974 86 D CA 1.015 55.084 54.000 0.115 0.000 0.841 86 D CB -0.424 40.399 40.800 0.040 0.000 0.953 86 D HN 0.816 nan 8.370 nan 0.000 0.478 87 D N -0.211 120.245 120.400 0.092 0.000 2.371 87 D HA 0.035 4.675 4.640 -0.001 0.000 0.256 87 D C 0.673 177.000 176.300 0.045 0.000 1.193 87 D CA -0.249 53.794 54.000 0.073 0.000 0.881 87 D CB 0.698 41.522 40.800 0.041 0.000 1.143 87 D HN -0.220 nan 8.370 nan 0.000 0.473 88 L N 3.310 124.546 121.223 0.021 0.000 2.558 88 L HA 0.046 4.386 4.340 -0.001 0.000 0.225 88 L C 2.273 179.134 176.870 -0.014 0.000 1.128 88 L CA 0.581 55.396 54.840 -0.041 0.000 0.868 88 L CB -0.544 41.439 42.059 -0.127 0.000 1.006 88 L HN 0.546 nan 8.230 nan 0.000 0.454 89 T N -0.766 113.784 114.554 -0.008 0.000 2.624 89 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 89 T C 1.987 176.681 174.700 -0.011 0.000 1.041 89 T CA 2.001 64.091 62.100 -0.016 0.000 1.159 89 T CB -0.314 68.548 68.868 -0.010 0.000 0.863 89 T HN 0.132 nan 8.240 nan 0.000 0.434 90 V N 1.399 121.317 119.914 0.007 0.000 2.453 90 V HA -0.095 4.024 4.120 -0.001 0.000 0.247 90 V C 2.845 178.963 176.094 0.041 0.000 1.048 90 V CA 1.454 63.764 62.300 0.016 0.000 1.049 90 V CB -1.200 30.635 31.823 0.020 0.000 0.672 90 V HN 0.550 nan 8.190 nan 0.000 0.457 91 A N 0.087 122.949 122.820 0.071 0.000 1.908 91 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 91 A C 2.191 179.910 177.584 0.225 0.000 1.181 91 A CA 2.003 54.144 52.037 0.173 0.000 0.627 91 A CB -0.532 18.549 19.000 0.135 0.000 0.818 91 A HN 0.495 nan 8.150 nan 0.000 0.445 92 I N -1.127 119.520 120.570 0.129 0.000 2.179 92 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 92 I C 2.731 178.732 176.117 -0.193 0.000 1.088 92 I CA 1.716 62.985 61.300 -0.051 0.000 1.357 92 I CB -0.314 37.620 38.000 -0.109 0.000 1.051 92 I HN 0.393 nan 8.210 nan 0.000 0.409 93 R N 0.294 120.721 120.500 -0.122 0.000 2.091 93 R HA -0.250 4.090 4.340 -0.001 0.000 0.238 93 R C 2.533 178.765 176.300 -0.113 0.000 1.136 93 R CA 2.158 58.178 56.100 -0.132 0.000 0.959 93 R CB -0.572 29.688 30.300 -0.067 0.000 0.856 93 R HN 0.501 nan 8.270 nan 0.000 0.437 94 c N 0.087 118.656 118.600 -0.052 0.000 2.466 94 c HA 0.167 4.737 4.570 -0.001 0.000 0.278 94 c C 2.880 176.894 174.090 -0.126 0.000 1.288 94 c CA 0.756 57.064 56.329 -0.035 0.000 1.722 94 c CB -0.915 41.624 42.510 0.048 0.000 2.017 94 c HN 0.663 nan 8.230 nan 0.000 0.488 95 A N 0.502 123.241 122.820 -0.135 0.000 1.940 95 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 95 A C 2.199 179.676 177.584 -0.180 0.000 1.176 95 A CA 1.930 53.868 52.037 -0.165 0.000 0.631 95 A CB -0.615 17.998 19.000 -0.645 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.446 96 K N -0.972 119.216 120.400 -0.354 0.000 2.063 96 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 96 K C 2.346 178.907 176.600 -0.065 0.000 1.048 96 K CA 1.671 57.718 56.287 -0.399 0.000 0.928 96 K CB -0.137 31.917 32.500 -0.743 0.000 0.713 96 K HN 0.387 nan 8.250 nan 0.000 0.442 97 R N 1.197 121.643 120.500 -0.089 0.000 2.066 97 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 97 R C 1.891 178.122 176.300 -0.114 0.000 1.131 97 R CA 1.318 57.409 56.100 -0.016 0.000 0.955 97 R CB -0.729 29.593 30.300 0.036 0.000 0.851 97 R HN -0.050 nan 8.270 nan 0.000 0.432 98 V N 0.981 120.640 119.914 -0.426 0.000 2.282 98 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 98 V C 2.309 178.243 176.094 -0.268 0.000 1.057 98 V CA 2.051 63.849 62.300 -0.837 0.000 1.032 98 V CB -0.772 30.339 31.823 -1.186 0.000 0.645 98 V HN 0.441 nan 8.190 nan 0.000 0.447 99 V N -1.882 118.054 119.914 0.038 0.000 3.078 99 V HA -0.088 4.031 4.120 -0.001 0.000 0.265 99 V C 2.015 178.172 176.094 0.105 0.000 1.122 99 V CA 1.367 63.765 62.300 0.163 0.000 1.141 99 V CB -1.026 31.007 31.823 0.350 0.000 0.735 99 V HN 0.491 nan 8.190 nan 0.000 0.498 100 L N -0.278 121.008 121.223 0.105 0.000 2.395 100 L HA 0.135 4.475 4.340 -0.001 0.000 0.218 100 L C 0.943 177.851 176.870 0.063 0.000 1.130 100 L CA 0.403 55.293 54.840 0.084 0.000 0.826 100 L CB -0.510 41.614 42.059 0.108 0.000 0.941 100 L HN 0.317 nan 8.230 nan 0.000 0.451 101 D N -0.046 120.399 120.400 0.074 0.000 2.368 101 D HA 0.051 4.690 4.640 -0.001 0.000 0.240 101 D C -1.284 175.032 176.300 0.027 0.000 1.169 101 D CA -1.371 52.676 54.000 0.078 0.000 0.906 101 D CB 0.686 41.575 40.800 0.149 0.000 1.187 101 D HN -0.196 nan 8.370 nan 0.000 0.435 102 P HA -0.150 nan 4.420 nan 0.000 0.217 102 P C 0.502 177.794 177.300 -0.013 0.000 1.151 102 P CA 1.158 64.257 63.100 -0.001 0.000 0.849 102 P CB 0.214 31.912 31.700 -0.003 0.000 0.787 103 N N -1.251 117.438 118.700 -0.018 0.000 2.515 103 N HA 0.035 4.775 4.740 -0.001 0.000 0.185 103 N C 1.320 176.798 175.510 -0.053 0.000 1.109 103 N CA 1.153 54.186 53.050 -0.029 0.000 0.903 103 N CB -0.677 37.789 38.487 -0.035 0.000 0.969 103 N HN 0.119 nan 8.380 nan 0.000 0.450 104 G N 1.625 110.394 108.800 -0.051 0.000 2.594 104 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.297 104 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.297 104 G C 0.897 175.732 174.900 -0.108 0.000 1.273 104 G CA 0.263 45.315 45.100 -0.080 0.000 0.974 104 G HN 0.342 nan 8.290 nan 0.000 0.552 105 I N 2.128 122.524 120.570 -0.290 0.000 2.916 105 I HA 0.090 4.260 4.170 -0.001 0.000 0.267 105 I C 2.528 178.447 176.117 -0.330 0.000 1.263 105 I CA 1.635 62.681 61.300 -0.424 0.000 1.471 105 I CB -0.525 36.773 38.000 -1.170 0.000 1.089 105 I HN 0.616 nan 8.210 nan 0.000 0.468 106 G N 0.064 108.728 108.800 -0.228 0.000 2.708 106 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.210 106 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.210 106 G C 1.609 176.562 174.900 0.088 0.000 1.141 106 G CA 0.544 45.697 45.100 0.089 0.000 0.788 106 G HN 0.514 nan 8.290 nan 0.000 0.531 107 A N -0.189 122.621 122.820 -0.016 0.000 2.019 107 A HA 0.044 4.363 4.320 -0.001 0.000 0.219 107 A C 0.926 178.401 177.584 -0.181 0.000 1.164 107 A CA 0.125 52.047 52.037 -0.191 0.000 0.644 107 A CB -0.193 18.509 19.000 -0.497 0.000 0.805 107 A HN 0.423 nan 8.150 nan 0.000 0.449 108 W N 0.234 121.554 121.300 0.034 0.000 2.332 108 W HA 0.364 5.024 4.660 -0.000 0.000 0.306 108 W C 0.706 177.327 176.519 0.170 0.000 1.149 108 W CA -0.771 56.640 57.345 0.111 0.000 1.271 108 W CB 1.173 30.698 29.460 0.108 0.000 1.243 108 W HN -0.007 nan 8.180 nan 0.000 0.459 109 V N 3.831 123.924 119.914 0.298 0.000 2.332 109 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 109 V C 2.274 178.500 176.094 0.219 0.000 1.055 109 V CA 2.620 65.046 62.300 0.210 0.000 1.038 109 V CB -1.113 30.797 31.823 0.145 0.000 0.651 109 V HN 0.722 nan 8.190 nan 0.000 0.450 110 A N -1.078 121.928 122.820 0.310 0.000 1.969 110 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 110 A C 1.937 179.663 177.584 0.237 0.000 1.169 110 A CA 1.747 53.971 52.037 0.311 0.000 0.635 110 A CB -0.819 18.430 19.000 0.415 0.000 0.810 110 A HN 0.747 nan 8.150 nan 0.000 0.445 111 W N 0.735 122.104 121.300 0.114 0.000 2.354 111 W HA -0.160 4.500 4.660 -0.001 0.000 0.315 111 W C 2.356 178.847 176.519 -0.048 0.000 1.206 111 W CA 1.927 59.273 57.345 0.002 0.000 1.290 111 W CB -0.163 29.279 29.460 -0.029 0.000 1.152 111 W HN 0.205 nan 8.180 nan 0.000 0.489 112 R N -0.332 120.277 120.500 0.182 0.000 2.117 112 R HA -0.214 4.125 4.340 -0.001 0.000 0.243 112 R C 2.012 178.129 176.300 -0.306 0.000 1.143 112 R CA 1.715 57.772 56.100 -0.072 0.000 0.968 112 R CB -0.931 29.433 30.300 0.108 0.000 0.863 112 R HN 0.271 nan 8.270 nan 0.000 0.444 113 L N -0.932 120.104 121.223 -0.311 0.000 2.062 113 L HA -0.058 4.282 4.340 -0.001 0.000 0.202 113 L C 1.682 178.072 176.870 -0.800 0.000 1.079 113 L CA 1.919 56.432 54.840 -0.545 0.000 0.755 113 L CB -0.365 41.301 42.059 -0.654 0.000 0.913 113 L HN 0.136 nan 8.230 nan 0.000 0.445 114 H N -3.410 115.343 119.070 -0.527 0.000 2.592 114 H HA 0.128 4.684 4.556 -0.000 0.000 0.265 114 H C 1.705 176.714 175.328 -0.531 0.000 0.955 114 H CA 0.708 56.334 56.048 -0.705 0.000 1.175 114 H CB 0.247 29.095 29.762 -1.523 0.000 1.433 114 H HN 0.292 nan 8.280 nan 0.000 0.537 115 c N -0.874 117.427 118.600 -0.499 0.000 2.735 115 c HA 0.085 4.654 4.570 -0.001 0.000 0.444 115 c C 1.020 174.653 174.090 -0.762 0.000 1.331 115 c CA -0.408 55.593 56.329 -0.547 0.000 2.225 115 c CB -0.234 41.916 42.510 -0.600 0.000 2.917 115 c HN 0.468 nan 8.230 nan 0.000 0.567 116 Q N 2.219 121.287 119.800 -1.220 0.000 2.286 116 Q HA -0.012 4.328 4.340 -0.001 0.000 0.290 116 Q C 0.113 175.822 176.000 -0.484 0.000 1.049 116 Q CA 0.842 55.973 55.803 -1.120 0.000 0.923 116 Q CB 0.178 28.213 28.738 -1.173 0.000 1.183 116 Q HN 0.545 nan 8.270 nan 0.000 0.383 117 N N 1.294 119.824 118.700 -0.283 0.000 2.863 117 N HA -0.179 4.561 4.740 -0.001 0.000 0.245 117 N C -1.007 174.435 175.510 -0.113 0.000 1.001 117 N CA 1.209 54.170 53.050 -0.147 0.000 0.901 117 N CB -0.544 37.859 38.487 -0.140 0.000 1.124 117 N HN 0.645 nan 8.380 nan 0.000 0.582 118 Q N 0.672 120.397 119.800 -0.125 0.000 2.199 118 Q HA 0.325 4.665 4.340 -0.001 0.000 0.232 118 Q C -0.090 175.917 176.000 0.012 0.000 0.969 118 Q CA -0.340 55.431 55.803 -0.054 0.000 0.925 118 Q CB 0.829 29.549 28.738 -0.029 0.000 1.198 118 Q HN 0.177 nan 8.270 nan 0.000 0.494 119 D N 0.692 121.120 120.400 0.046 0.000 2.347 119 D HA 0.167 4.807 4.640 -0.001 0.000 0.235 119 D C 0.072 176.459 176.300 0.145 0.000 1.149 119 D CA -0.056 53.986 54.000 0.071 0.000 0.850 119 D CB 0.266 41.093 40.800 0.046 0.000 1.061 119 D HN 0.364 nan 8.370 nan 0.000 0.487 120 L N 3.941 125.270 121.223 0.177 0.000 2.653 120 L HA 0.209 4.548 4.340 -0.001 0.000 0.231 120 L C 2.277 179.326 176.870 0.299 0.000 1.153 120 L CA -0.449 54.596 54.840 0.342 0.000 0.933 120 L CB -0.146 42.056 42.059 0.238 0.000 1.175 120 L HN 0.415 nan 8.230 nan 0.000 0.473 121 R N 1.025 121.619 120.500 0.158 0.000 2.096 121 R HA -0.180 4.160 4.340 -0.001 0.000 0.240 121 R C 2.453 178.798 176.300 0.076 0.000 1.139 121 R CA 2.029 58.190 56.100 0.102 0.000 0.952 121 R CB -0.479 29.857 30.300 0.059 0.000 0.854 121 R HN 0.499 nan 8.270 nan 0.000 0.436 122 S N -0.507 115.199 115.700 0.010 0.000 2.440 122 S HA -0.157 4.312 4.470 -0.001 0.000 0.238 122 S C 1.847 176.361 174.600 -0.143 0.000 1.010 122 S CA 0.974 59.110 58.200 -0.108 0.000 0.972 122 S CB -0.565 62.500 63.200 -0.225 0.000 0.774 122 S HN 0.358 nan 8.310 nan 0.000 0.501 123 Y N 1.817 122.170 120.300 0.088 0.000 2.439 123 Y HA 0.082 4.632 4.550 -0.001 0.000 0.292 123 Y C 2.358 178.306 175.900 0.079 0.000 1.130 123 Y CA 0.795 58.957 58.100 0.104 0.000 1.254 123 Y CB -0.086 38.459 38.460 0.142 0.000 1.000 123 Y HN 0.412 nan 8.280 nan 0.000 0.554 124 V N -3.925 116.096 119.914 0.179 0.000 3.477 124 V HA 0.583 4.703 4.120 -0.001 0.000 0.297 124 V C 0.855 176.988 176.094 0.064 0.000 1.433 124 V CA -0.401 61.968 62.300 0.116 0.000 1.052 124 V CB -0.804 31.095 31.823 0.127 0.000 0.895 124 V HN 0.076 nan 8.190 nan 0.000 0.438 125 A N 1.198 124.045 122.820 0.044 0.000 2.520 125 A HA 0.495 4.815 4.320 -0.001 0.000 0.245 125 A C 1.698 179.289 177.584 0.012 0.000 1.072 125 A CA 0.947 52.997 52.037 0.021 0.000 0.761 125 A CB -0.710 18.292 19.000 0.003 0.000 1.004 125 A HN 2.045 nan 8.150 nan 0.000 0.499 126 G N 0.678 109.485 108.800 0.011 0.000 2.184 126 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.264 126 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.264 126 G C 0.846 175.750 174.900 0.007 0.000 0.975 126 G CA 0.617 45.720 45.100 0.005 0.000 0.642 126 G HN 1.091 nan 8.290 nan 0.000 0.536 127 c N 0.437 119.045 118.600 0.015 0.000 2.563 127 c HA 0.519 5.088 4.570 -0.001 0.000 0.268 127 c C 2.361 176.459 174.090 0.014 0.000 1.365 127 c CA 0.645 56.983 56.329 0.014 0.000 1.754 127 c CB -0.862 41.662 42.510 0.024 0.000 1.932 127 c HN 2.068 nan 8.230 nan 0.000 0.536 128 G N 1.417 110.227 108.800 0.017 0.000 2.273 128 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.280 128 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.280 128 G C -0.055 174.857 174.900 0.019 0.000 1.047 128 G CA 0.761 45.871 45.100 0.016 0.000 0.869 128 G HN 1.165 nan 8.290 nan 0.000 0.502 129 V N 0.000 119.929 119.914 0.026 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.318 62.300 0.029 0.000 1.235 129 V CB 0.000 31.841 31.823 0.029 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556