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 1xei_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.541 176.600 -0.098 0.000 0.988 1 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 1 K CB 0.000 32.346 32.500 -0.257 0.000 1.064 2 V N 1.204 121.032 119.914 -0.143 0.000 2.588 2 V HA 0.560 4.681 4.120 0.001 0.000 0.304 2 V C -1.215 174.802 176.094 -0.129 0.000 1.042 2 V CA -0.641 61.654 62.300 -0.010 0.000 0.877 2 V CB 1.069 32.922 31.823 0.049 0.000 0.996 2 V HN 0.569 nan 8.190 nan 0.000 0.425 3 F N 1.627 121.579 119.950 0.003 0.000 2.450 3 F HA 0.795 5.323 4.527 0.002 0.000 0.328 3 F C 1.098 176.739 175.800 -0.265 0.000 1.068 3 F CA -0.244 57.686 58.000 -0.118 0.000 1.007 3 F CB 1.264 40.171 39.000 -0.155 0.000 1.251 3 F HN 0.592 nan 8.300 nan 0.000 0.492 4 G N 0.263 109.031 108.800 -0.053 0.000 2.522 4 G HA2 0.354 4.315 3.960 0.001 0.000 0.304 4 G HA3 0.354 4.315 3.960 0.001 0.000 0.304 4 G C 0.551 175.183 174.900 -0.446 0.000 1.210 4 G CA -0.608 44.375 45.100 -0.195 0.000 0.960 4 G HN 0.703 nan 8.290 nan 0.000 0.497 5 R N -0.866 119.383 120.500 -0.418 0.000 2.096 5 R HA -0.139 4.202 4.340 0.001 0.000 0.229 5 R C 2.597 178.781 176.300 -0.194 0.000 1.134 5 R CA 2.502 58.374 56.100 -0.379 0.000 0.917 5 R CB -1.064 29.219 30.300 -0.029 0.000 0.832 5 R HN 0.529 nan 8.270 nan 0.000 0.430 6 c N 0.897 119.449 118.600 -0.080 0.000 2.391 6 c HA -0.147 4.424 4.570 0.001 0.000 0.276 6 c C 2.618 176.689 174.090 -0.031 0.000 1.217 6 c CA 1.338 57.650 56.329 -0.029 0.000 1.766 6 c CB -1.171 41.332 42.510 -0.011 0.000 2.046 6 c HN 0.702 nan 8.230 nan 0.000 0.475 7 E N 0.238 120.420 120.200 -0.030 0.000 2.058 7 E HA -0.241 4.110 4.350 0.001 0.000 0.194 7 E C 2.032 178.633 176.600 0.000 0.000 0.997 7 E CA 1.178 57.607 56.400 0.047 0.000 0.801 7 E CB -0.196 29.589 29.700 0.143 0.000 0.746 7 E HN 0.525 nan 8.360 nan 0.000 0.450 8 L N 0.613 121.746 121.223 -0.150 0.000 2.093 8 L HA -0.025 4.316 4.340 0.001 0.000 0.208 8 L C 2.228 178.986 176.870 -0.186 0.000 1.085 8 L CA 1.889 56.513 54.840 -0.359 0.000 0.755 8 L CB -0.564 41.236 42.059 -0.432 0.000 0.904 8 L HN 0.177 nan 8.230 nan 0.000 0.435 9 A N -0.622 122.146 122.820 -0.087 0.000 1.877 9 A HA -0.098 4.223 4.320 0.001 0.000 0.216 9 A C 2.429 180.004 177.584 -0.015 0.000 1.186 9 A CA 1.719 53.749 52.037 -0.010 0.000 0.620 9 A CB -1.089 17.934 19.000 0.039 0.000 0.822 9 A HN 0.502 nan 8.150 nan 0.000 0.443 10 A N -0.292 122.520 122.820 -0.015 0.000 1.930 10 A HA 0.228 4.549 4.320 0.001 0.000 0.217 10 A C 2.461 180.046 177.584 0.003 0.000 1.175 10 A CA 1.873 53.911 52.037 0.000 0.000 0.627 10 A CB -0.902 18.105 19.000 0.012 0.000 0.815 10 A HN 1.027 nan 8.150 nan 0.000 0.443 11 A N -1.028 121.784 122.820 -0.014 0.000 1.969 11 A HA -0.058 4.263 4.320 0.001 0.000 0.218 11 A C 2.192 179.783 177.584 0.011 0.000 1.169 11 A CA 1.763 53.808 52.037 0.014 0.000 0.635 11 A CB -0.428 18.537 19.000 -0.059 0.000 0.810 11 A HN 0.514 nan 8.150 nan 0.000 0.445 12 M N -1.187 118.368 119.600 -0.076 0.000 2.254 12 M HA -0.049 4.432 4.480 0.001 0.000 0.265 12 M C 2.098 178.360 176.300 -0.062 0.000 1.066 12 M CA 1.590 56.828 55.300 -0.103 0.000 1.123 12 M CB -0.010 32.525 32.600 -0.108 0.000 1.388 12 M HN 0.443 nan 8.290 nan 0.000 0.425 13 K N 0.062 120.447 120.400 -0.026 0.000 2.021 13 K HA -0.100 4.221 4.320 0.001 0.000 0.205 13 K C 1.949 178.528 176.600 -0.035 0.000 1.047 13 K CA 1.058 57.331 56.287 -0.023 0.000 0.943 13 K CB 0.004 32.502 32.500 -0.004 0.000 0.725 13 K HN 0.278 nan 8.250 nan 0.000 0.439 14 R N -0.556 119.925 120.500 -0.031 0.000 2.117 14 R HA -0.189 4.152 4.340 0.001 0.000 0.243 14 R C 1.713 177.899 176.300 -0.189 0.000 1.143 14 R CA 1.862 57.907 56.100 -0.091 0.000 0.968 14 R CB -0.971 29.279 30.300 -0.083 0.000 0.863 14 R HN 0.393 nan 8.270 nan 0.000 0.444 15 H N 0.148 119.152 119.070 -0.110 0.000 2.559 15 H HA 0.128 4.685 4.556 0.001 0.000 0.273 15 H C 0.801 176.023 175.328 -0.177 0.000 1.000 15 H CA 0.938 56.898 56.048 -0.147 0.000 1.195 15 H CB 0.123 29.770 29.762 -0.191 0.000 1.368 15 H HN 0.611 nan 8.280 nan 0.000 0.592 16 G N 0.640 109.388 108.800 -0.087 0.000 2.326 16 G HA2 -0.251 3.710 3.960 0.001 0.000 0.286 16 G HA3 -0.251 3.710 3.960 0.001 0.000 0.286 16 G C 0.530 175.339 174.900 -0.152 0.000 1.096 16 G CA 0.321 45.367 45.100 -0.089 0.000 1.003 16 G HN 0.444 nan 8.290 nan 0.000 0.503 17 L N -0.661 120.418 121.223 -0.238 0.000 2.640 17 L HA 0.219 4.559 4.340 0.001 0.000 0.230 17 L C 1.089 177.853 176.870 -0.177 0.000 1.123 17 L CA -0.242 54.313 54.840 -0.473 0.000 0.900 17 L CB 0.277 41.761 42.059 -0.959 0.000 1.146 17 L HN 0.324 nan 8.230 nan 0.000 0.484 18 D N 1.176 121.565 120.400 -0.017 0.000 2.383 18 D HA -0.003 4.637 4.640 0.001 0.000 0.252 18 D C 0.582 176.968 176.300 0.143 0.000 1.166 18 D CA 0.268 54.329 54.000 0.102 0.000 0.879 18 D CB 0.391 41.240 40.800 0.081 0.000 1.164 18 D HN 0.055 nan 8.370 nan 0.000 0.462 19 N N 2.390 121.217 118.700 0.211 0.000 2.708 19 N HA -0.321 4.420 4.740 0.001 0.000 0.251 19 N C -0.580 175.042 175.510 0.186 0.000 1.123 19 N CA 0.415 53.574 53.050 0.181 0.000 0.739 19 N CB -2.185 36.357 38.487 0.092 0.000 1.113 19 N HN 0.537 nan 8.380 nan 0.000 0.561 20 Y N 1.792 122.191 120.300 0.165 0.000 2.650 20 Y HA 0.102 4.653 4.550 0.001 0.000 0.331 20 Y C 1.287 177.349 175.900 0.270 0.000 1.165 20 Y CA 0.396 58.577 58.100 0.136 0.000 1.473 20 Y CB 0.368 38.821 38.460 -0.012 0.000 1.224 20 Y HN 0.110 nan 8.280 nan 0.000 0.533 21 R N 3.927 124.159 120.500 -0.447 0.000 3.741 21 R HA -0.212 4.128 4.340 0.001 0.000 0.292 21 R C 0.881 177.084 176.300 -0.163 0.000 1.176 21 R CA 1.136 57.083 56.100 -0.256 0.000 0.794 21 R CB -1.811 28.461 30.300 -0.046 0.000 1.213 21 R HN 1.439 nan 8.270 nan 0.000 0.494 22 G N -2.883 105.824 108.800 -0.155 0.000 2.157 22 G HA2 -0.342 3.619 3.960 0.001 0.000 0.239 22 G HA3 -0.342 3.619 3.960 0.001 0.000 0.239 22 G C -0.419 174.247 174.900 -0.390 0.000 0.982 22 G CA 0.097 45.027 45.100 -0.283 0.000 0.650 22 G HN 0.289 nan 8.290 nan 0.000 0.527 23 Y N 2.258 122.661 120.300 0.171 0.000 2.417 23 Y HA 0.594 5.144 4.550 0.001 0.000 0.336 23 Y C 1.001 177.100 175.900 0.330 0.000 0.961 23 Y CA -0.523 57.712 58.100 0.225 0.000 1.215 23 Y CB 1.339 39.958 38.460 0.265 0.000 1.120 23 Y HN 0.164 nan 8.280 nan 0.000 0.499 24 S N 3.221 119.122 115.700 0.334 0.000 2.573 24 S HA -0.027 4.444 4.470 0.001 0.000 0.277 24 S C 1.383 176.217 174.600 0.390 0.000 1.346 24 S CA -0.660 57.710 58.200 0.283 0.000 1.034 24 S CB 0.787 64.110 63.200 0.204 0.000 0.879 24 S HN 0.785 nan 8.310 nan 0.000 0.528 25 L N 3.003 124.419 121.223 0.321 0.000 2.043 25 L HA -0.070 4.271 4.340 0.001 0.000 0.212 25 L C 2.367 179.427 176.870 0.317 0.000 1.075 25 L CA 2.255 57.294 54.840 0.331 0.000 0.752 25 L CB -1.272 40.897 42.059 0.184 0.000 0.891 25 L HN 0.903 nan 8.230 nan 0.000 0.432 26 G N -0.676 108.286 108.800 0.270 0.000 2.505 26 G HA2 -0.366 3.594 3.960 0.001 0.000 0.220 26 G HA3 -0.366 3.594 3.960 0.001 0.000 0.220 26 G C 1.450 176.495 174.900 0.242 0.000 1.145 26 G CA 1.161 46.439 45.100 0.296 0.000 0.761 26 G HN 0.533 nan 8.290 nan 0.000 0.571 27 N N 0.146 118.957 118.700 0.185 0.000 2.120 27 N HA -0.120 4.620 4.740 0.001 0.000 0.188 27 N C 2.029 177.367 175.510 -0.286 0.000 1.024 27 N CA 1.380 54.456 53.050 0.043 0.000 0.852 27 N CB -0.295 38.177 38.487 -0.026 0.000 1.003 27 N HN 0.582 nan 8.380 nan 0.000 0.424 28 W N 1.438 122.672 121.300 -0.110 0.000 2.355 28 W HA -0.067 4.594 4.660 0.002 0.000 0.309 28 W C 2.445 178.821 176.519 -0.238 0.000 1.206 28 W CA 0.200 57.387 57.345 -0.263 0.000 1.284 28 W CB -0.938 28.377 29.460 -0.242 0.000 1.145 28 W HN -0.202 nan 8.180 nan 0.000 0.502 29 V N -0.335 119.606 119.914 0.045 0.000 2.295 29 V HA -0.343 3.778 4.120 0.001 0.000 0.246 29 V C 2.229 178.120 176.094 -0.338 0.000 1.049 29 V CA 1.879 64.181 62.300 0.003 0.000 1.024 29 V CB -1.122 30.792 31.823 0.152 0.000 0.648 29 V HN 0.462 nan 8.190 nan 0.000 0.447 30 c N 0.242 118.506 118.600 -0.559 0.000 2.446 30 c HA -0.061 4.510 4.570 0.001 0.000 0.277 30 c C 3.040 176.824 174.090 -0.511 0.000 1.275 30 c CA 0.844 56.596 56.329 -0.962 0.000 1.727 30 c CB -1.193 40.919 42.510 -0.663 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.486 31 A N 0.088 122.751 122.820 -0.261 0.000 1.969 31 A HA 0.170 4.491 4.320 0.001 0.000 0.218 31 A C 2.404 179.805 177.584 -0.305 0.000 1.169 31 A CA 1.966 53.895 52.037 -0.179 0.000 0.635 31 A CB -0.913 17.888 19.000 -0.332 0.000 0.810 31 A HN 0.819 nan 8.150 nan 0.000 0.445 32 A N -0.113 122.459 122.820 -0.414 0.000 1.968 32 A HA -0.042 4.279 4.320 0.001 0.000 0.217 32 A C 2.032 179.094 177.584 -0.871 0.000 1.169 32 A CA 2.038 53.802 52.037 -0.455 0.000 0.638 32 A CB -0.293 18.548 19.000 -0.264 0.000 0.812 32 A HN 0.482 nan 8.150 nan 0.000 0.446 33 K N -0.788 118.891 120.400 -1.202 0.000 2.062 33 K HA 0.013 4.333 4.320 0.001 0.000 0.205 33 K C 0.849 176.825 176.600 -1.040 0.000 1.051 33 K CA 1.536 56.881 56.287 -1.570 0.000 0.941 33 K CB -0.423 31.040 32.500 -1.728 0.000 0.719 33 K HN 0.357 nan 8.250 nan 0.000 0.440 34 F N 0.579 120.281 119.950 -0.413 0.000 2.727 34 F HA 0.291 4.819 4.527 0.002 0.000 0.302 34 F C 1.783 177.491 175.800 -0.154 0.000 1.097 34 F CA -0.074 57.792 58.000 -0.224 0.000 1.330 34 F CB 0.316 39.222 39.000 -0.157 0.000 1.084 34 F HN 0.013 nan 8.300 nan 0.000 0.578 35 E N 0.083 120.246 120.200 -0.063 0.000 2.102 35 E HA -0.007 4.344 4.350 0.001 0.000 0.190 35 E C 1.714 178.300 176.600 -0.025 0.000 0.971 35 E CA 1.429 57.828 56.400 -0.003 0.000 0.821 35 E CB -0.006 29.697 29.700 0.004 0.000 0.777 35 E HN 0.330 nan 8.360 nan 0.000 0.460 36 S N -0.525 115.110 115.700 -0.108 0.000 2.911 36 S HA 0.083 4.554 4.470 0.001 0.000 0.261 36 S C 0.325 174.852 174.600 -0.122 0.000 1.021 36 S CA 0.049 58.206 58.200 -0.072 0.000 1.222 36 S CB -0.013 63.174 63.200 -0.022 0.000 1.171 36 S HN 0.067 nan 8.310 nan 0.000 0.669 37 N N 1.747 120.275 118.700 -0.286 0.000 2.716 37 N HA -0.250 4.491 4.740 0.001 0.000 0.250 37 N C -0.470 174.969 175.510 -0.118 0.000 1.033 37 N CA 0.997 53.853 53.050 -0.322 0.000 0.727 37 N CB -2.477 35.950 38.487 -0.101 0.000 0.950 37 N HN 0.764 nan 8.380 nan 0.000 0.541 38 F N -2.742 117.189 119.950 -0.032 0.000 3.093 38 F HA -0.270 4.258 4.527 0.002 0.000 0.287 38 F C 0.877 176.761 175.800 0.141 0.000 0.882 38 F CA 1.071 59.103 58.000 0.053 0.000 1.063 38 F CB -2.092 36.960 39.000 0.086 0.000 1.097 38 F HN 0.497 nan 8.300 nan 0.000 0.604 39 N N 0.296 119.117 118.700 0.202 0.000 2.424 39 N HA 0.279 5.019 4.740 0.001 0.000 0.271 39 N C 1.157 176.762 175.510 0.157 0.000 0.985 39 N CA 0.454 53.604 53.050 0.166 0.000 0.921 39 N CB 1.226 39.773 38.487 0.102 0.000 1.149 39 N HN 0.232 nan 8.380 nan 0.000 0.492 40 T N 0.636 115.297 114.554 0.178 0.000 3.113 40 T HA -0.026 4.325 4.350 0.001 0.000 0.263 40 T C 0.950 175.725 174.700 0.125 0.000 1.143 40 T CA 0.869 63.067 62.100 0.164 0.000 1.090 40 T CB 0.076 69.054 68.868 0.184 0.000 0.922 40 T HN 0.588 nan 8.240 nan 0.000 0.521 41 Q N 0.357 120.219 119.800 0.104 0.000 2.247 41 Q HA 0.465 4.806 4.340 0.001 0.000 0.211 41 Q C 0.674 176.732 176.000 0.097 0.000 0.861 41 Q CA -0.257 55.605 55.803 0.099 0.000 0.949 41 Q CB 0.731 29.511 28.738 0.071 0.000 1.115 41 Q HN 0.678 nan 8.270 nan 0.000 0.507 42 A N 2.040 124.914 122.820 0.090 0.000 2.511 42 A HA 0.293 4.614 4.320 0.001 0.000 0.242 42 A C 0.355 177.974 177.584 0.059 0.000 1.069 42 A CA 0.528 52.604 52.037 0.064 0.000 0.763 42 A CB 0.080 19.113 19.000 0.056 0.000 1.001 42 A HN 0.214 nan 8.150 nan 0.000 0.498 43 T N 0.359 114.920 114.554 0.011 0.000 3.237 43 T HA 0.383 4.734 4.350 0.001 0.000 0.319 43 T C -1.055 173.596 174.700 -0.081 0.000 1.037 43 T CA -0.844 61.213 62.100 -0.071 0.000 1.048 43 T CB 0.874 69.677 68.868 -0.109 0.000 1.081 43 T HN 0.657 nan 8.240 nan 0.000 0.455 44 N N 2.320 120.960 118.700 -0.100 0.000 2.408 44 N HA 0.428 5.168 4.740 0.001 0.000 0.280 44 N C -0.969 174.481 175.510 -0.101 0.000 1.002 44 N CA -0.631 52.379 53.050 -0.067 0.000 0.907 44 N CB 1.313 39.783 38.487 -0.028 0.000 1.161 44 N HN 0.484 nan 8.380 nan 0.000 0.488 45 R N 1.906 122.363 120.500 -0.072 0.000 2.294 45 R HA 0.336 4.677 4.340 0.001 0.000 0.319 45 R C -0.606 175.673 176.300 -0.036 0.000 0.984 45 R CA -0.512 55.546 56.100 -0.069 0.000 0.861 45 R CB 0.753 31.019 30.300 -0.057 0.000 1.104 45 R HN 0.592 nan 8.270 nan 0.000 0.451 46 N N -0.056 118.626 118.700 -0.029 0.000 2.492 46 N HA 0.182 4.923 4.740 0.001 0.000 0.289 46 N C 0.450 175.954 175.510 -0.010 0.000 1.133 46 N CA -0.639 52.404 53.050 -0.011 0.000 0.961 46 N CB 1.132 39.621 38.487 0.003 0.000 1.186 46 N HN 0.385 nan 8.380 nan 0.000 0.493 47 T N 0.097 114.649 114.554 -0.005 0.000 2.714 47 T HA -0.223 4.127 4.350 0.001 0.000 0.268 47 T C 1.141 175.836 174.700 -0.008 0.000 1.036 47 T CA 1.690 63.787 62.100 -0.005 0.000 1.148 47 T CB -0.391 68.477 68.868 -0.001 0.000 0.856 47 T HN 0.741 nan 8.240 nan 0.000 0.462 48 D N 0.267 120.662 120.400 -0.009 0.000 2.336 48 D HA 0.127 4.768 4.640 0.001 0.000 0.229 48 D C 1.382 177.671 176.300 -0.019 0.000 1.061 48 D CA 0.795 54.785 54.000 -0.016 0.000 0.875 48 D CB -0.413 40.375 40.800 -0.020 0.000 0.904 48 D HN 0.517 nan 8.370 nan 0.000 0.525 49 G N 0.800 109.591 108.800 -0.014 0.000 2.132 49 G HA2 -0.265 3.696 3.960 0.001 0.000 0.234 49 G HA3 -0.265 3.696 3.960 0.001 0.000 0.234 49 G C 0.202 175.096 174.900 -0.010 0.000 0.989 49 G CA 0.400 45.493 45.100 -0.012 0.000 0.676 49 G HN 0.793 nan 8.290 nan 0.000 0.522 50 S N -0.460 115.233 115.700 -0.013 0.000 2.549 50 S HA 0.849 5.320 4.470 0.001 0.000 0.297 50 S C -0.104 174.477 174.600 -0.032 0.000 1.115 50 S CA 0.419 58.616 58.200 -0.005 0.000 1.059 50 S CB 2.567 65.768 63.200 0.001 0.000 1.046 50 S HN 0.655 nan 8.310 nan 0.000 0.506 51 T N 2.223 116.736 114.554 -0.068 0.000 2.887 51 T HA 0.498 4.849 4.350 0.001 0.000 0.288 51 T C -1.477 173.088 174.700 -0.225 0.000 1.021 51 T CA -0.777 61.185 62.100 -0.230 0.000 1.000 51 T CB 1.300 69.854 68.868 -0.522 0.000 1.034 51 T HN 0.638 nan 8.240 nan 0.000 0.467 52 D N 1.533 121.798 120.400 -0.226 0.000 2.280 52 D HA 0.417 5.058 4.640 0.001 0.000 0.236 52 D C -0.873 175.346 176.300 -0.134 0.000 1.082 52 D CA 0.006 53.971 54.000 -0.059 0.000 0.834 52 D CB 0.854 41.660 40.800 0.010 0.000 1.100 52 D HN 0.413 nan 8.370 nan 0.000 0.486 53 Y N 0.431 120.795 120.300 0.106 0.000 2.524 53 Y HA 0.530 5.080 4.550 0.001 0.000 0.344 53 Y C 1.266 177.218 175.900 0.088 0.000 1.012 53 Y CA -0.422 57.731 58.100 0.088 0.000 1.068 53 Y CB 1.999 40.510 38.460 0.085 0.000 1.249 53 Y HN 0.600 nan 8.280 nan 0.000 0.468 54 G N 1.483 110.443 108.800 0.266 0.000 2.697 54 G HA2 -0.331 3.630 3.960 0.001 0.000 0.240 54 G HA3 -0.331 3.630 3.960 0.001 0.000 0.240 54 G C 0.734 175.708 174.900 0.124 0.000 1.346 54 G CA 0.144 45.349 45.100 0.175 0.000 0.887 54 G HN 0.902 nan 8.290 nan 0.000 0.569 55 I N -0.351 120.279 120.570 0.100 0.000 2.194 55 I HA -0.125 4.046 4.170 0.001 0.000 0.246 55 I C 2.152 178.273 176.117 0.006 0.000 1.093 55 I CA 2.060 63.392 61.300 0.053 0.000 1.355 55 I CB -0.117 37.915 38.000 0.052 0.000 1.046 55 I HN 0.392 nan 8.210 nan 0.000 0.413 56 L N 0.397 121.646 121.223 0.042 0.000 2.700 56 L HA 0.172 4.513 4.340 0.001 0.000 0.234 56 L C 0.076 177.097 176.870 0.252 0.000 1.156 56 L CA -0.164 54.720 54.840 0.073 0.000 0.946 56 L CB 0.066 42.142 42.059 0.028 0.000 1.216 56 L HN 0.207 nan 8.230 nan 0.000 0.493 57 Q N 0.993 120.905 119.800 0.188 0.000 2.447 57 Q HA -0.185 4.156 4.340 0.001 0.000 0.348 57 Q C -0.257 175.876 176.000 0.221 0.000 1.421 57 Q CA 0.906 56.820 55.803 0.185 0.000 0.978 57 Q CB -1.660 27.165 28.738 0.146 0.000 1.191 57 Q HN 0.477 nan 8.270 nan 0.000 0.371 58 I N 1.414 122.137 120.570 0.255 0.000 2.452 58 I HA 0.037 4.207 4.170 0.001 0.000 0.287 58 I C 1.298 177.625 176.117 0.350 0.000 1.079 58 I CA 0.039 61.499 61.300 0.267 0.000 1.387 58 I CB 0.458 38.593 38.000 0.224 0.000 1.404 58 I HN 0.169 nan 8.210 nan 0.000 0.522 59 N N 4.610 123.545 118.700 0.391 0.000 2.475 59 N HA -0.048 4.693 4.740 0.001 0.000 0.267 59 N C 1.080 176.834 175.510 0.406 0.000 1.169 59 N CA 0.086 53.357 53.050 0.368 0.000 0.947 59 N CB 1.048 39.753 38.487 0.364 0.000 1.061 59 N HN 0.725 nan 8.380 nan 0.000 0.466 60 S N 3.401 119.288 115.700 0.311 0.000 2.603 60 S HA -0.060 4.410 4.470 0.001 0.000 0.229 60 S C 1.607 176.258 174.600 0.085 0.000 0.972 60 S CA 0.203 58.554 58.200 0.252 0.000 0.935 60 S CB 0.089 63.490 63.200 0.335 0.000 0.769 60 S HN 0.624 nan 8.310 nan 0.000 0.536 61 R N -0.112 120.399 120.500 0.019 0.000 2.153 61 R HA 0.208 4.549 4.340 0.001 0.000 0.218 61 R C 1.046 177.029 176.300 -0.529 0.000 1.072 61 R CA 1.250 57.206 56.100 -0.241 0.000 0.990 61 R CB -0.310 29.828 30.300 -0.269 0.000 0.889 61 R HN 0.646 nan 8.270 nan 0.000 0.452 62 W N -2.563 118.551 121.300 -0.310 0.000 3.227 62 W HA 0.202 4.862 4.660 0.000 0.000 0.246 62 W C 1.418 177.517 176.519 -0.699 0.000 1.007 62 W CA -0.217 56.716 57.345 -0.686 0.000 1.925 62 W CB -0.531 28.168 29.460 -1.268 0.000 1.062 62 W HN -0.029 nan 8.180 nan 0.000 0.649 63 W N 0.052 121.506 121.300 0.257 0.000 2.630 63 W HA 0.206 4.866 4.660 0.001 0.000 0.271 63 W C 0.964 177.541 176.519 0.097 0.000 1.244 63 W CA 0.235 57.670 57.345 0.151 0.000 1.353 63 W CB -0.552 28.985 29.460 0.127 0.000 1.080 63 W HN -0.264 nan 8.180 nan 0.000 0.594 64 c N -0.728 118.040 118.600 0.280 0.000 3.108 64 c HA 0.667 5.238 4.570 0.001 0.000 0.321 64 c C -0.478 173.665 174.090 0.089 0.000 1.357 64 c CA -1.298 55.125 56.329 0.157 0.000 1.562 64 c CB 0.962 43.548 42.510 0.127 0.000 2.003 64 c HN 0.091 nan 8.230 nan 0.000 0.460 65 N N 0.740 119.464 118.700 0.041 0.000 2.400 65 N HA 0.542 5.283 4.740 0.001 0.000 0.288 65 N C -0.135 175.377 175.510 0.004 0.000 1.024 65 N CA 0.016 53.077 53.050 0.017 0.000 0.894 65 N CB 1.272 39.760 38.487 0.002 0.000 1.173 65 N HN 0.921 nan 8.380 nan 0.000 0.487 66 D N 1.038 121.459 120.400 0.035 0.000 2.410 66 D HA 0.172 4.813 4.640 0.001 0.000 0.275 66 D C 0.495 176.823 176.300 0.046 0.000 1.152 66 D CA 0.249 54.282 54.000 0.055 0.000 0.825 66 D CB -0.263 40.645 40.800 0.179 0.000 1.312 66 D HN 0.619 nan 8.370 nan 0.000 0.532 67 G N 1.744 110.561 108.800 0.028 0.000 2.270 67 G HA2 -0.225 3.736 3.960 0.001 0.000 0.224 67 G HA3 -0.225 3.736 3.960 0.001 0.000 0.224 67 G C 0.561 175.468 174.900 0.011 0.000 1.079 67 G CA 0.311 45.419 45.100 0.014 0.000 0.807 67 G HN 0.697 nan 8.290 nan 0.000 0.492 68 R N -3.307 117.196 120.500 0.006 0.000 1.699 68 R HA -0.017 4.323 4.340 0.001 0.000 0.038 68 R C 0.479 176.768 176.300 -0.018 0.000 0.814 68 R CA 0.338 56.436 56.100 -0.004 0.000 3.302 68 R CB -0.875 29.429 30.300 0.005 0.000 0.898 68 R HN 0.507 nan 8.270 nan 0.000 0.560 69 T N 4.196 118.743 114.554 -0.010 0.000 2.891 69 T HA 0.034 4.385 4.350 0.001 0.000 0.296 69 T C -1.838 172.814 174.700 -0.079 0.000 1.025 69 T CA -0.420 61.658 62.100 -0.037 0.000 1.149 69 T CB 0.510 69.370 68.868 -0.014 0.000 1.007 69 T HN 0.048 nan 8.240 nan 0.000 0.528 70 P HA -0.250 nan 4.420 nan 0.000 0.230 70 P C 1.775 178.987 177.300 -0.147 0.000 0.853 70 P CA 1.595 64.624 63.100 -0.118 0.000 1.096 70 P CB -0.439 31.182 31.700 -0.132 0.000 0.677 71 G N -1.865 106.806 108.800 -0.215 0.000 2.408 71 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 71 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 71 G C 0.456 175.223 174.900 -0.222 0.000 1.150 71 G CA 0.934 45.896 45.100 -0.230 0.000 0.776 71 G HN 0.563 nan 8.290 nan 0.000 0.542 72 S N 0.117 115.660 115.700 -0.263 0.000 3.272 72 S HA -0.187 4.284 4.470 0.001 0.000 0.355 72 S C 1.878 176.366 174.600 -0.187 0.000 0.875 72 S CA 0.648 58.721 58.200 -0.212 0.000 1.357 72 S CB -0.518 62.614 63.200 -0.114 0.000 1.069 72 S HN 0.666 nan 8.310 nan 0.000 0.561 73 R N 2.712 123.052 120.500 -0.266 0.000 2.092 73 R HA -0.103 4.237 4.340 0.001 0.000 0.231 73 R C 1.094 177.334 176.300 -0.100 0.000 1.119 73 R CA 0.826 56.804 56.100 -0.202 0.000 0.970 73 R CB -0.602 29.525 30.300 -0.288 0.000 0.864 73 R HN 0.798 nan 8.270 nan 0.000 0.440 74 N N 0.618 119.271 118.700 -0.078 0.000 2.688 74 N HA -0.157 4.584 4.740 0.001 0.000 0.258 74 N C 0.380 175.932 175.510 0.069 0.000 1.016 74 N CA 0.127 53.190 53.050 0.021 0.000 0.747 74 N CB -0.593 37.902 38.487 0.014 0.000 0.895 74 N HN 0.087 nan 8.380 nan 0.000 0.543 75 L N -0.600 120.671 121.223 0.080 0.000 2.131 75 L HA -0.082 4.259 4.340 0.001 0.000 0.210 75 L C 2.314 179.360 176.870 0.294 0.000 1.092 75 L CA 1.246 56.189 54.840 0.171 0.000 0.759 75 L CB -1.302 40.791 42.059 0.055 0.000 0.903 75 L HN 0.670 nan 8.230 nan 0.000 0.435 76 c N -1.005 117.823 118.600 0.379 0.000 2.500 76 c HA 0.076 4.647 4.570 0.001 0.000 0.273 76 c C 1.439 175.619 174.090 0.151 0.000 1.428 76 c CA -0.020 56.468 56.329 0.264 0.000 1.766 76 c CB -1.600 41.056 42.510 0.244 0.000 1.817 76 c HN 0.743 nan 8.230 nan 0.000 0.543 77 N N 0.275 119.051 118.700 0.126 0.000 2.758 77 N HA -0.176 4.565 4.740 0.001 0.000 0.248 77 N C -0.534 175.011 175.510 0.058 0.000 1.076 77 N CA 0.965 54.060 53.050 0.075 0.000 0.696 77 N CB -1.112 37.413 38.487 0.063 0.000 0.979 77 N HN 0.780 nan 8.380 nan 0.000 0.550 78 I N -3.927 116.681 120.570 0.064 0.000 2.865 78 I HA 0.739 4.910 4.170 0.001 0.000 0.302 78 I C -2.656 173.470 176.117 0.016 0.000 1.140 78 I CA -2.319 59.003 61.300 0.036 0.000 1.021 78 I CB 2.715 40.738 38.000 0.037 0.000 1.233 78 I HN -0.213 nan 8.210 nan 0.000 0.427 79 P HA 0.158 nan 4.420 nan 0.000 0.275 79 P C 0.391 177.631 177.300 -0.100 0.000 1.227 79 P CA -0.185 62.888 63.100 -0.045 0.000 0.781 79 P CB 1.485 33.159 31.700 -0.044 0.000 0.906 80 c N 1.462 119.949 118.600 -0.188 0.000 2.432 80 c HA -0.091 4.480 4.570 0.001 0.000 0.282 80 c C 2.875 176.684 174.090 -0.467 0.000 1.388 80 c CA 1.252 57.327 56.329 -0.424 0.000 1.777 80 c CB -1.868 40.109 42.510 -0.887 0.000 1.882 80 c HN 0.649 nan 8.230 nan 0.000 0.520 81 S N 2.636 118.162 115.700 -0.290 0.000 2.383 81 S HA -0.162 4.308 4.470 0.001 0.000 0.229 81 S C 2.089 176.618 174.600 -0.118 0.000 1.030 81 S CA 1.315 59.403 58.200 -0.186 0.000 1.002 81 S CB -0.714 62.430 63.200 -0.094 0.000 0.829 81 S HN 0.687 nan 8.310 nan 0.000 0.467 82 A N 1.177 123.940 122.820 -0.094 0.000 2.093 82 A HA -0.014 4.307 4.320 0.001 0.000 0.222 82 A C 1.870 179.431 177.584 -0.038 0.000 1.162 82 A CA 1.345 53.352 52.037 -0.051 0.000 0.655 82 A CB -0.688 18.290 19.000 -0.036 0.000 0.805 82 A HN 0.493 nan 8.150 nan 0.000 0.461 83 L N -1.574 119.612 121.223 -0.062 0.000 2.628 83 L HA 0.270 4.611 4.340 0.001 0.000 0.229 83 L C 1.461 178.348 176.870 0.028 0.000 1.137 83 L CA 0.408 55.240 54.840 -0.013 0.000 0.909 83 L CB 0.271 42.328 42.059 -0.003 0.000 1.137 83 L HN 0.290 nan 8.230 nan 0.000 0.470 84 L N -2.104 119.121 121.223 0.004 0.000 2.781 84 L HA 0.234 4.575 4.340 0.001 0.000 0.245 84 L C 1.177 178.072 176.870 0.042 0.000 1.118 84 L CA -0.101 54.772 54.840 0.054 0.000 0.918 84 L CB 0.278 42.376 42.059 0.066 0.000 1.246 84 L HN 0.182 nan 8.230 nan 0.000 0.526 85 S N -0.432 115.280 115.700 0.021 0.000 2.580 85 S HA 0.010 4.480 4.470 0.001 0.000 0.266 85 S C 1.277 175.901 174.600 0.040 0.000 1.354 85 S CA -0.001 58.211 58.200 0.020 0.000 1.008 85 S CB 1.020 64.226 63.200 0.010 0.000 0.898 85 S HN 0.282 nan 8.310 nan 0.000 0.555 86 S N -1.136 114.580 115.700 0.028 0.000 2.528 86 S HA 0.022 4.493 4.470 0.001 0.000 0.219 86 S C 0.285 174.930 174.600 0.074 0.000 0.985 86 S CA 0.259 58.476 58.200 0.029 0.000 0.914 86 S CB -0.599 62.575 63.200 -0.044 0.000 0.776 86 S HN 0.868 nan 8.310 nan 0.000 0.526 87 D N 2.790 123.221 120.400 0.052 0.000 2.402 87 D HA 0.082 4.723 4.640 0.001 0.000 0.235 87 D C 1.114 177.436 176.300 0.036 0.000 1.226 87 D CA -0.589 53.443 54.000 0.053 0.000 0.918 87 D CB -0.053 40.767 40.800 0.033 0.000 1.043 87 D HN 0.478 nan 8.370 nan 0.000 0.506 88 I N 0.835 121.429 120.570 0.041 0.000 3.164 88 I HA -0.153 4.018 4.170 0.001 0.000 0.278 88 I C 0.997 176.991 176.117 -0.205 0.000 1.320 88 I CA 0.290 61.550 61.300 -0.065 0.000 1.422 88 I CB -0.514 37.416 38.000 -0.117 0.000 1.066 88 I HN 0.144 nan 8.210 nan 0.000 0.503 89 T N 2.078 116.523 114.554 -0.182 0.000 2.624 89 T HA -0.263 4.087 4.350 0.001 0.000 0.268 89 T C 2.135 176.759 174.700 -0.125 0.000 1.041 89 T CA 2.248 64.243 62.100 -0.174 0.000 1.159 89 T CB -0.443 68.432 68.868 0.013 0.000 0.863 89 T HN 0.674 nan 8.240 nan 0.000 0.434 90 A N 1.714 124.492 122.820 -0.069 0.000 1.933 90 A HA -0.105 4.216 4.320 0.001 0.000 0.218 90 A C 2.547 180.096 177.584 -0.059 0.000 1.175 90 A CA 2.069 54.077 52.037 -0.047 0.000 0.628 90 A CB -0.741 18.245 19.000 -0.023 0.000 0.814 90 A HN 0.602 nan 8.150 nan 0.000 0.444 91 S N -0.468 115.189 115.700 -0.071 0.000 2.428 91 S HA -0.034 4.437 4.470 0.001 0.000 0.230 91 S C 1.660 176.182 174.600 -0.129 0.000 1.014 91 S CA 1.054 59.219 58.200 -0.058 0.000 0.957 91 S CB -0.450 62.736 63.200 -0.023 0.000 0.784 91 S HN 0.245 nan 8.310 nan 0.000 0.499 92 V N 3.024 122.811 119.914 -0.213 0.000 2.323 92 V HA -0.100 4.021 4.120 0.001 0.000 0.244 92 V C 2.352 178.287 176.094 -0.264 0.000 1.041 92 V CA 1.648 63.761 62.300 -0.312 0.000 1.025 92 V CB -0.826 30.738 31.823 -0.432 0.000 0.656 92 V HN 0.422 nan 8.190 nan 0.000 0.451 93 N N -0.719 117.878 118.700 -0.172 0.000 2.309 93 N HA -0.156 4.585 4.740 0.001 0.000 0.182 93 N C 1.757 177.207 175.510 -0.100 0.000 1.018 93 N CA 1.601 54.578 53.050 -0.121 0.000 0.876 93 N CB -0.545 37.907 38.487 -0.058 0.000 0.972 93 N HN 0.578 nan 8.380 nan 0.000 0.434 94 c N 0.295 118.845 118.600 -0.084 0.000 2.492 94 c HA 0.316 4.887 4.570 0.001 0.000 0.279 94 c C 2.695 176.718 174.090 -0.111 0.000 1.335 94 c CA 0.680 56.972 56.329 -0.061 0.000 1.734 94 c CB -1.093 41.408 42.510 -0.014 0.000 2.027 94 c HN 0.431 nan 8.230 nan 0.000 0.496 95 A N 1.016 123.780 122.820 -0.094 0.000 1.948 95 A HA -0.224 4.097 4.320 0.001 0.000 0.220 95 A C 2.152 179.714 177.584 -0.037 0.000 1.177 95 A CA 2.083 54.125 52.037 0.009 0.000 0.636 95 A CB -0.557 18.372 19.000 -0.119 0.000 0.815 95 A HN 0.790 nan 8.150 nan 0.000 0.449 96 K N -0.491 119.760 120.400 -0.248 0.000 2.103 96 K HA -0.094 4.226 4.320 0.001 0.000 0.204 96 K C 2.099 178.717 176.600 0.030 0.000 1.052 96 K CA 1.445 57.562 56.287 -0.283 0.000 0.945 96 K CB -0.112 32.032 32.500 -0.593 0.000 0.722 96 K HN 0.525 nan 8.250 nan 0.000 0.443 97 K N 1.366 121.757 120.400 -0.016 0.000 2.288 97 K HA -0.034 4.287 4.320 0.001 0.000 0.201 97 K C 1.723 178.297 176.600 -0.043 0.000 1.048 97 K CA 0.787 57.094 56.287 0.033 0.000 0.956 97 K CB 0.119 32.657 32.500 0.065 0.000 0.746 97 K HN 0.063 nan 8.250 nan 0.000 0.461 98 I N -0.124 120.307 120.570 -0.232 0.000 2.480 98 I HA -0.157 4.014 4.170 0.001 0.000 0.251 98 I C 2.052 178.063 176.117 -0.177 0.000 1.124 98 I CA 0.330 61.319 61.300 -0.519 0.000 1.444 98 I CB 0.072 37.460 38.000 -1.020 0.000 1.098 98 I HN -0.032 nan 8.210 nan 0.000 0.428 99 V N 0.472 120.439 119.914 0.088 0.000 2.759 99 V HA -0.189 3.931 4.120 0.001 0.000 0.256 99 V C 2.143 178.353 176.094 0.193 0.000 1.080 99 V CA 1.919 64.347 62.300 0.214 0.000 1.101 99 V CB -0.180 31.912 31.823 0.448 0.000 0.698 99 V HN 0.405 nan 8.190 nan 0.000 0.477 100 S N -0.290 115.516 115.700 0.178 0.000 2.607 100 S HA -0.012 4.459 4.470 0.001 0.000 0.224 100 S C 0.518 175.181 174.600 0.106 0.000 0.969 100 S CA 0.317 58.607 58.200 0.151 0.000 0.927 100 S CB -0.225 63.069 63.200 0.158 0.000 0.772 100 S HN 0.811 nan 8.310 nan 0.000 0.533 101 D N 0.597 121.050 120.400 0.089 0.000 2.217 101 D HA 0.422 5.063 4.640 0.001 0.000 0.248 101 D C 1.024 177.353 176.300 0.050 0.000 1.008 101 D CA -0.607 53.438 54.000 0.076 0.000 0.914 101 D CB 0.889 41.750 40.800 0.102 0.000 1.182 101 D HN -0.012 nan 8.370 nan 0.000 0.451 102 G N 1.823 110.647 108.800 0.039 0.000 3.305 102 G HA2 -0.186 3.775 3.960 0.001 0.000 0.203 102 G HA3 -0.186 3.775 3.960 0.001 0.000 0.203 102 G C 0.513 175.426 174.900 0.022 0.000 1.168 102 G CA 0.982 46.101 45.100 0.032 0.000 1.411 102 G HN 0.735 nan 8.290 nan 0.000 0.524 103 N N -1.543 117.168 118.700 0.018 0.000 2.529 103 N HA 0.348 5.089 4.740 0.001 0.000 0.231 103 N C 1.432 176.956 175.510 0.022 0.000 1.072 103 N CA 0.619 53.664 53.050 -0.008 0.000 0.854 103 N CB -0.018 38.422 38.487 -0.078 0.000 1.465 103 N HN 0.522 nan 8.380 nan 0.000 0.452 104 G N 1.332 110.159 108.800 0.045 0.000 2.552 104 G HA2 -0.356 3.605 3.960 0.001 0.000 0.265 104 G HA3 -0.356 3.605 3.960 0.001 0.000 0.265 104 G C 0.477 175.298 174.900 -0.132 0.000 1.234 104 G CA 0.343 45.503 45.100 0.100 0.000 0.944 104 G HN 0.238 nan 8.290 nan 0.000 0.568 105 M N 1.685 120.988 119.600 -0.496 0.000 2.659 105 M HA 0.014 4.495 4.480 0.001 0.000 0.243 105 M C 1.983 178.132 176.300 -0.251 0.000 1.111 105 M CA 0.565 55.391 55.300 -0.791 0.000 1.070 105 M CB -0.426 30.762 32.600 -2.354 0.000 1.525 105 M HN 0.495 nan 8.290 nan 0.000 0.517 106 N N 0.849 119.559 118.700 0.017 0.000 2.453 106 N HA -0.074 4.667 4.740 0.001 0.000 0.183 106 N C 1.593 177.127 175.510 0.039 0.000 1.041 106 N CA 1.050 54.224 53.050 0.207 0.000 0.900 106 N CB -0.064 38.525 38.487 0.170 0.000 0.961 106 N HN 0.348 nan 8.380 nan 0.000 0.443 107 A N 0.495 123.223 122.820 -0.152 0.000 2.015 107 A HA -0.091 4.229 4.320 0.001 0.000 0.219 107 A C 0.697 177.989 177.584 -0.485 0.000 1.163 107 A CA 0.496 52.271 52.037 -0.436 0.000 0.646 107 A CB -0.202 18.308 19.000 -0.815 0.000 0.806 107 A HN 0.276 nan 8.150 nan 0.000 0.448 108 W N -0.360 120.889 121.300 -0.085 0.000 2.316 108 W HA 0.368 5.029 4.660 0.002 0.000 0.308 108 W C 0.951 177.519 176.519 0.082 0.000 1.106 108 W CA -0.846 56.481 57.345 -0.029 0.000 1.262 108 W CB 1.192 30.593 29.460 -0.100 0.000 1.233 108 W HN -0.022 nan 8.180 nan 0.000 0.447 109 V N 4.452 124.484 119.914 0.198 0.000 2.295 109 V HA -0.313 3.808 4.120 0.001 0.000 0.246 109 V C 2.167 178.344 176.094 0.137 0.000 1.049 109 V CA 2.928 65.305 62.300 0.128 0.000 1.024 109 V CB -0.508 31.356 31.823 0.070 0.000 0.648 109 V HN 0.688 nan 8.190 nan 0.000 0.447 110 A N -1.806 121.116 122.820 0.169 0.000 2.015 110 A HA -0.249 4.072 4.320 0.001 0.000 0.219 110 A C 1.914 179.568 177.584 0.118 0.000 1.163 110 A CA 1.685 53.794 52.037 0.120 0.000 0.646 110 A CB -0.845 18.247 19.000 0.152 0.000 0.806 110 A HN 0.821 nan 8.150 nan 0.000 0.448 111 W N 0.312 121.620 121.300 0.015 0.000 2.418 111 W HA -0.031 4.629 4.660 0.000 0.000 0.292 111 W C 2.268 178.769 176.519 -0.029 0.000 1.213 111 W CA 1.381 58.703 57.345 -0.040 0.000 1.283 111 W CB -0.004 29.387 29.460 -0.114 0.000 1.119 111 W HN 0.151 nan 8.180 nan 0.000 0.542 112 R N -0.152 120.410 120.500 0.104 0.000 2.115 112 R HA -0.098 4.243 4.340 0.001 0.000 0.226 112 R C 1.124 177.301 176.300 -0.205 0.000 1.100 112 R CA 1.503 57.539 56.100 -0.106 0.000 0.980 112 R CB -0.459 29.899 30.300 0.096 0.000 0.875 112 R HN 0.182 nan 8.270 nan 0.000 0.445 113 N N -0.719 117.890 118.700 -0.152 0.000 2.205 113 N HA 0.053 4.794 4.740 0.001 0.000 0.201 113 N C 1.021 176.391 175.510 -0.234 0.000 1.128 113 N CA 0.060 53.013 53.050 -0.163 0.000 0.867 113 N CB 0.565 38.990 38.487 -0.102 0.000 0.996 113 N HN -0.056 nan 8.380 nan 0.000 0.503 114 R N -1.239 119.081 120.500 -0.301 0.000 2.493 114 R HA 0.326 4.667 4.340 0.001 0.000 0.177 114 R C 1.471 177.572 176.300 -0.332 0.000 0.861 114 R CA 0.453 56.312 56.100 -0.401 0.000 1.083 114 R CB -0.695 29.255 30.300 -0.584 0.000 1.328 114 R HN 0.166 nan 8.270 nan 0.000 0.615 115 c N 1.430 119.785 118.600 -0.408 0.000 2.538 115 c HA 0.239 4.810 4.570 0.001 0.000 0.281 115 c C 1.278 174.998 174.090 -0.617 0.000 1.320 115 c CA -0.538 55.530 56.329 -0.435 0.000 1.714 115 c CB -0.315 41.914 42.510 -0.469 0.000 2.095 115 c HN 0.294 nan 8.230 nan 0.000 0.497 116 K N 1.072 120.803 120.400 -1.116 0.000 2.441 116 K HA 0.222 4.543 4.320 0.001 0.000 0.273 116 K C 1.095 177.478 176.600 -0.363 0.000 1.090 116 K CA 1.154 56.922 56.287 -0.864 0.000 1.158 116 K CB -0.404 31.595 32.500 -0.835 0.000 0.847 116 K HN 0.724 nan 8.250 nan 0.000 0.483 117 G N 2.199 110.882 108.800 -0.194 0.000 2.218 117 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 117 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 117 G C 0.142 175.010 174.900 -0.053 0.000 0.994 117 G CA 0.219 45.261 45.100 -0.098 0.000 0.637 117 G HN 0.805 nan 8.290 nan 0.000 0.505 118 T N -1.160 113.368 114.554 -0.043 0.000 2.948 118 T HA 0.537 4.888 4.350 0.001 0.000 0.285 118 T C 0.248 174.979 174.700 0.052 0.000 1.019 118 T CA 0.367 62.472 62.100 0.010 0.000 1.013 118 T CB 1.867 70.753 68.868 0.031 0.000 1.117 118 T HN 0.469 nan 8.240 nan 0.000 0.533 119 D N 2.275 122.704 120.400 0.048 0.000 2.597 119 D HA -0.036 4.605 4.640 0.001 0.000 0.228 119 D C 1.598 177.960 176.300 0.103 0.000 1.120 119 D CA -0.347 53.687 54.000 0.057 0.000 1.083 119 D CB -0.020 40.793 40.800 0.021 0.000 1.116 119 D HN 0.509 nan 8.370 nan 0.000 0.487 120 V N 0.159 120.183 119.914 0.184 0.000 2.828 120 V HA -0.242 3.879 4.120 0.001 0.000 0.260 120 V C 2.125 178.418 176.094 0.333 0.000 1.101 120 V CA 1.153 63.660 62.300 0.346 0.000 1.123 120 V CB -1.073 30.951 31.823 0.335 0.000 0.704 120 V HN 0.254 nan 8.190 nan 0.000 0.493 121 Q N 0.527 120.442 119.800 0.193 0.000 2.482 121 Q HA 0.301 4.642 4.340 0.001 0.000 0.209 121 Q C 2.069 178.131 176.000 0.104 0.000 0.961 121 Q CA 0.905 56.806 55.803 0.163 0.000 0.945 121 Q CB -0.444 28.364 28.738 0.117 0.000 1.012 121 Q HN 0.761 nan 8.270 nan 0.000 0.515 122 A N -1.110 121.728 122.820 0.030 0.000 2.067 122 A HA -0.125 4.196 4.320 0.001 0.000 0.219 122 A C 1.273 178.746 177.584 -0.185 0.000 1.158 122 A CA 0.610 52.569 52.037 -0.131 0.000 0.661 122 A CB -0.732 18.117 19.000 -0.251 0.000 0.801 122 A HN 0.627 nan 8.150 nan 0.000 0.452 123 W N -0.075 121.269 121.300 0.073 0.000 2.525 123 W HA 0.051 4.712 4.660 0.001 0.000 0.259 123 W C 1.456 178.014 176.519 0.064 0.000 1.253 123 W CA 0.848 58.242 57.345 0.080 0.000 1.262 123 W CB -0.065 29.457 29.460 0.104 0.000 1.122 123 W HN 0.523 nan 8.180 nan 0.000 0.607 124 I N -2.869 117.830 120.570 0.216 0.000 4.154 124 I HA 0.320 4.491 4.170 0.001 0.000 0.334 124 I C 0.519 176.680 176.117 0.074 0.000 1.371 124 I CA -0.304 61.080 61.300 0.139 0.000 1.110 124 I CB -0.185 37.898 38.000 0.138 0.000 1.085 124 I HN -0.383 nan 8.210 nan 0.000 0.398 125 R N 2.485 123.011 120.500 0.043 0.000 2.340 125 R HA 0.542 4.883 4.340 0.001 0.000 0.300 125 R C 0.788 177.088 176.300 -0.001 0.000 1.069 125 R CA -0.006 56.100 56.100 0.011 0.000 0.984 125 R CB 0.542 30.835 30.300 -0.013 0.000 1.003 125 R HN 0.509 nan 8.270 nan 0.000 0.459 126 G N 1.472 110.273 108.800 0.002 0.000 2.248 126 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 126 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 126 G C 0.332 175.235 174.900 0.005 0.000 1.085 126 G CA -0.037 45.062 45.100 -0.002 0.000 0.845 126 G HN 0.640 nan 8.290 nan 0.000 0.494 127 c N -0.802 117.805 118.600 0.011 0.000 3.525 127 c HA 0.477 5.047 4.570 0.001 0.000 0.289 127 c C 1.363 175.459 174.090 0.011 0.000 1.496 127 c CA -0.299 56.038 56.329 0.013 0.000 1.804 127 c CB -0.322 42.202 42.510 0.023 0.000 2.708 127 c HN 0.803 nan 8.230 nan 0.000 0.642 128 R N 0.647 121.153 120.500 0.010 0.000 3.152 128 R HA -0.121 4.220 4.340 0.001 0.000 0.252 128 R C -0.749 175.557 176.300 0.011 0.000 0.930 128 R CA 1.098 57.203 56.100 0.008 0.000 0.642 128 R CB -1.593 28.710 30.300 0.006 0.000 1.205 128 R HN 0.641 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.232 121.223 0.014 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502