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 1fdl_1_Y 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 0.000 176.522 176.600 -0.130 0.000 0.988 1 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 1 K CB 0.000 32.283 32.500 -0.362 0.000 1.064 2 V N 4.027 123.866 119.914 -0.124 0.000 2.409 2 V HA 0.500 4.620 4.120 0.000 0.000 0.291 2 V C -0.591 175.475 176.094 -0.047 0.000 1.020 2 V CA -0.567 61.738 62.300 0.009 0.000 0.848 2 V CB 0.944 32.797 31.823 0.050 0.000 0.990 2 V HN 0.575 nan 8.190 nan 0.000 0.430 3 F N 2.197 122.170 119.950 0.038 0.000 2.368 3 F HA 0.683 5.210 4.527 -0.000 0.000 0.315 3 F C 1.154 176.915 175.800 -0.066 0.000 1.145 3 F CA 0.116 58.078 58.000 -0.063 0.000 1.095 3 F CB 0.966 39.848 39.000 -0.197 0.000 1.286 3 F HN 0.529 nan 8.300 nan 0.000 0.530 4 G N 0.472 109.359 108.800 0.145 0.000 2.412 4 G HA2 0.315 4.275 3.960 0.000 0.000 0.318 4 G HA3 0.315 4.275 3.960 0.000 0.000 0.318 4 G C 0.546 175.359 174.900 -0.145 0.000 1.146 4 G CA -0.618 44.514 45.100 0.053 0.000 0.882 4 G HN 0.743 nan 8.290 nan 0.000 0.501 5 R N 0.430 120.864 120.500 -0.110 0.000 2.143 5 R HA -0.207 4.133 4.340 0.000 0.000 0.239 5 R C 2.173 178.425 176.300 -0.080 0.000 1.126 5 R CA 2.592 58.629 56.100 -0.105 0.000 0.927 5 R CB -0.759 29.681 30.300 0.234 0.000 0.860 5 R HN 0.534 nan 8.270 nan 0.000 0.433 6 c N 0.449 119.050 118.600 0.001 0.000 2.448 6 c HA 0.012 4.582 4.570 0.000 0.000 0.280 6 c C 2.495 176.573 174.090 -0.020 0.000 1.398 6 c CA 0.532 56.863 56.329 0.003 0.000 1.774 6 c CB -0.828 41.698 42.510 0.026 0.000 1.888 6 c HN 0.665 nan 8.230 nan 0.000 0.519 7 E N 0.807 121.000 120.200 -0.011 0.000 2.047 7 E HA -0.208 4.142 4.350 0.000 0.000 0.191 7 E C 2.078 178.652 176.600 -0.043 0.000 0.987 7 E CA 0.985 57.412 56.400 0.044 0.000 0.799 7 E CB -0.153 29.640 29.700 0.155 0.000 0.752 7 E HN 0.470 nan 8.360 nan 0.000 0.449 8 L N 1.109 122.193 121.223 -0.233 0.000 2.017 8 L HA -0.081 4.259 4.340 0.000 0.000 0.208 8 L C 2.330 178.997 176.870 -0.337 0.000 1.073 8 L CA 2.203 56.693 54.840 -0.582 0.000 0.745 8 L CB -0.907 40.660 42.059 -0.820 0.000 0.894 8 L HN 0.189 nan 8.230 nan 0.000 0.432 9 A N -0.328 122.374 122.820 -0.195 0.000 1.892 9 A HA -0.233 4.087 4.320 0.000 0.000 0.218 9 A C 2.431 179.976 177.584 -0.064 0.000 1.188 9 A CA 2.328 54.316 52.037 -0.081 0.000 0.631 9 A CB -1.330 17.669 19.000 -0.002 0.000 0.822 9 A HN 0.590 nan 8.150 nan 0.000 0.447 10 A N -0.827 121.962 122.820 -0.050 0.000 2.015 10 A HA 0.265 4.585 4.320 0.000 0.000 0.219 10 A C 2.370 179.937 177.584 -0.028 0.000 1.163 10 A CA 1.847 53.869 52.037 -0.024 0.000 0.646 10 A CB -0.696 18.302 19.000 -0.004 0.000 0.806 10 A HN 1.023 nan 8.150 nan 0.000 0.448 11 A N -0.787 121.997 122.820 -0.061 0.000 1.935 11 A HA 0.087 4.407 4.320 0.000 0.000 0.214 11 A C 2.177 179.764 177.584 0.006 0.000 1.178 11 A CA 1.315 53.346 52.037 -0.011 0.000 0.640 11 A CB -0.429 18.535 19.000 -0.059 0.000 0.825 11 A HN 0.467 nan 8.150 nan 0.000 0.447 12 M N -0.620 118.901 119.600 -0.132 0.000 2.117 12 M HA -0.173 4.307 4.480 0.000 0.000 0.262 12 M C 2.253 178.495 176.300 -0.096 0.000 1.065 12 M CA 2.072 57.267 55.300 -0.175 0.000 1.114 12 M CB -0.267 32.198 32.600 -0.226 0.000 1.361 12 M HN 0.462 nan 8.290 nan 0.000 0.408 13 K N 0.327 120.694 120.400 -0.054 0.000 2.032 13 K HA -0.175 4.145 4.320 0.000 0.000 0.209 13 K C 1.972 178.554 176.600 -0.030 0.000 1.048 13 K CA 1.537 57.808 56.287 -0.027 0.000 0.927 13 K CB -0.039 32.457 32.500 -0.005 0.000 0.712 13 K HN 0.168 nan 8.250 nan 0.000 0.441 14 R N -0.776 119.707 120.500 -0.029 0.000 2.127 14 R HA -0.127 4.213 4.340 0.000 0.000 0.238 14 R C 1.323 177.507 176.300 -0.192 0.000 1.134 14 R CA 1.638 57.681 56.100 -0.096 0.000 0.975 14 R CB -0.193 30.038 30.300 -0.114 0.000 0.865 14 R HN 0.394 nan 8.270 nan 0.000 0.447 15 H N -1.582 117.416 119.070 -0.120 0.000 2.524 15 H HA 0.204 4.760 4.556 -0.000 0.000 0.280 15 H C 0.862 176.090 175.328 -0.167 0.000 1.018 15 H CA 0.620 56.581 56.048 -0.145 0.000 1.165 15 H CB 0.792 30.439 29.762 -0.191 0.000 1.411 15 H HN 0.404 nan 8.280 nan 0.000 0.569 16 G N 0.588 109.354 108.800 -0.057 0.000 2.137 16 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 16 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 16 G C 0.819 175.672 174.900 -0.079 0.000 1.002 16 G CA 0.317 45.391 45.100 -0.043 0.000 0.702 16 G HN 0.457 nan 8.290 nan 0.000 0.515 17 L N -0.087 121.017 121.223 -0.199 0.000 2.591 17 L HA 0.173 4.513 4.340 0.000 0.000 0.228 17 L C 1.049 177.907 176.870 -0.021 0.000 1.133 17 L CA 0.075 54.698 54.840 -0.362 0.000 0.880 17 L CB 0.104 41.605 42.059 -0.931 0.000 1.033 17 L HN 0.203 nan 8.230 nan 0.000 0.450 18 D N 1.082 121.525 120.400 0.072 0.000 2.342 18 D HA -0.005 4.635 4.640 0.000 0.000 0.260 18 D C 0.566 176.989 176.300 0.204 0.000 1.278 18 D CA 0.351 54.452 54.000 0.169 0.000 0.910 18 D CB 0.204 41.069 40.800 0.107 0.000 1.079 18 D HN -0.005 nan 8.370 nan 0.000 0.496 19 N N 2.798 121.671 118.700 0.288 0.000 2.869 19 N HA -0.276 4.464 4.740 0.000 0.000 0.249 19 N C -1.290 174.364 175.510 0.240 0.000 1.104 19 N CA 0.225 53.411 53.050 0.225 0.000 0.760 19 N CB -2.029 36.531 38.487 0.121 0.000 1.108 19 N HN 0.476 nan 8.380 nan 0.000 0.555 20 Y N 2.082 122.548 120.300 0.277 0.000 2.480 20 Y HA 0.324 4.874 4.550 -0.001 0.000 0.341 20 Y C 0.873 176.975 175.900 0.336 0.000 1.031 20 Y CA -0.026 58.210 58.100 0.227 0.000 1.295 20 Y CB 0.447 38.992 38.460 0.142 0.000 1.162 20 Y HN 0.138 nan 8.280 nan 0.000 0.523 21 R N 4.081 124.425 120.500 -0.260 0.000 3.525 21 R HA -0.188 4.152 4.340 0.000 0.000 0.276 21 R C 0.862 177.135 176.300 -0.045 0.000 1.116 21 R CA 0.851 56.871 56.100 -0.134 0.000 0.745 21 R CB -2.289 28.023 30.300 0.020 0.000 1.185 21 R HN 1.408 nan 8.270 nan 0.000 0.454 22 G N -0.847 107.924 108.800 -0.049 0.000 2.198 22 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 22 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 22 G C -0.317 174.459 174.900 -0.208 0.000 1.025 22 G CA 0.650 45.678 45.100 -0.120 0.000 0.769 22 G HN 0.431 nan 8.290 nan 0.000 0.507 23 Y N 1.477 121.835 120.300 0.096 0.000 2.335 23 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 23 Y C 1.133 177.109 175.900 0.127 0.000 0.987 23 Y CA -0.302 57.818 58.100 0.035 0.000 1.140 23 Y CB 1.474 39.852 38.460 -0.137 0.000 1.173 23 Y HN 0.374 nan 8.280 nan 0.000 0.486 24 S N 2.777 118.609 115.700 0.220 0.000 2.585 24 S HA 0.053 4.523 4.470 0.000 0.000 0.273 24 S C 1.132 175.896 174.600 0.273 0.000 1.339 24 S CA -0.798 57.530 58.200 0.215 0.000 1.028 24 S CB 0.953 64.244 63.200 0.152 0.000 0.906 24 S HN 0.757 nan 8.310 nan 0.000 0.528 25 L N 3.102 124.508 121.223 0.304 0.000 2.034 25 L HA -0.039 4.301 4.340 0.000 0.000 0.217 25 L C 2.468 179.516 176.870 0.298 0.000 1.077 25 L CA 2.588 57.643 54.840 0.357 0.000 0.769 25 L CB -1.639 40.550 42.059 0.216 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.435 26 G N -1.002 107.941 108.800 0.238 0.000 2.499 26 G HA2 -0.327 3.633 3.960 0.000 0.000 0.221 26 G HA3 -0.327 3.633 3.960 0.000 0.000 0.221 26 G C 1.475 176.488 174.900 0.189 0.000 1.109 26 G CA 0.924 46.182 45.100 0.263 0.000 0.749 26 G HN 0.539 nan 8.290 nan 0.000 0.568 27 N N -0.206 118.559 118.700 0.108 0.000 2.216 27 N HA -0.079 4.661 4.740 0.000 0.000 0.183 27 N C 1.921 177.287 175.510 -0.240 0.000 1.017 27 N CA 0.939 53.990 53.050 0.002 0.000 0.861 27 N CB -0.181 38.208 38.487 -0.163 0.000 0.986 27 N HN 0.616 nan 8.380 nan 0.000 0.428 28 W N 1.107 122.353 121.300 -0.089 0.000 2.408 28 W HA -0.034 4.626 4.660 -0.001 0.000 0.311 28 W C 2.388 178.787 176.519 -0.200 0.000 1.190 28 W CA -0.006 57.201 57.345 -0.230 0.000 1.321 28 W CB -0.756 28.584 29.460 -0.200 0.000 1.143 28 W HN -0.227 nan 8.180 nan 0.000 0.501 29 V N 0.024 119.996 119.914 0.096 0.000 2.255 29 V HA -0.393 3.727 4.120 0.000 0.000 0.247 29 V C 2.199 178.175 176.094 -0.198 0.000 1.051 29 V CA 1.861 64.166 62.300 0.009 0.000 1.018 29 V CB -1.432 30.454 31.823 0.105 0.000 0.641 29 V HN 0.451 nan 8.190 nan 0.000 0.445 30 c N 0.197 118.514 118.600 -0.472 0.000 2.403 30 c HA -0.177 4.393 4.570 0.000 0.000 0.277 30 c C 3.020 176.959 174.090 -0.252 0.000 1.248 30 c CA 1.107 56.944 56.329 -0.819 0.000 1.762 30 c CB -1.258 40.920 42.510 -0.553 0.000 2.014 30 c HN 0.611 nan 8.230 nan 0.000 0.486 31 A N -0.149 122.608 122.820 -0.104 0.000 1.929 31 A HA 0.243 4.563 4.320 0.000 0.000 0.216 31 A C 2.449 179.965 177.584 -0.114 0.000 1.176 31 A CA 1.797 53.788 52.037 -0.076 0.000 0.628 31 A CB -1.075 17.739 19.000 -0.309 0.000 0.816 31 A HN 0.772 nan 8.150 nan 0.000 0.444 32 A N 0.539 123.304 122.820 -0.091 0.000 1.873 32 A HA -0.265 4.055 4.320 0.000 0.000 0.218 32 A C 2.084 179.624 177.584 -0.073 0.000 1.193 32 A CA 2.657 54.704 52.037 0.016 0.000 0.629 32 A CB -0.513 18.588 19.000 0.169 0.000 0.826 32 A HN 0.495 nan 8.150 nan 0.000 0.447 33 K N -0.720 119.483 120.400 -0.329 0.000 2.002 33 K HA -0.090 4.230 4.320 0.000 0.000 0.209 33 K C 1.335 177.445 176.600 -0.816 0.000 1.048 33 K CA 1.978 57.629 56.287 -1.060 0.000 0.930 33 K CB -0.663 30.990 32.500 -1.411 0.000 0.714 33 K HN 0.389 nan 8.250 nan 0.000 0.438 34 F N 0.874 120.639 119.950 -0.308 0.000 2.780 34 F HA 0.101 4.628 4.527 -0.001 0.000 0.299 34 F C 1.979 177.722 175.800 -0.094 0.000 1.146 34 F CA 0.315 58.213 58.000 -0.170 0.000 1.428 34 F CB 0.186 39.114 39.000 -0.119 0.000 1.115 34 F HN 0.079 nan 8.300 nan 0.000 0.583 35 E N -0.227 119.983 120.200 0.015 0.000 2.045 35 E HA -0.047 4.303 4.350 0.000 0.000 0.190 35 E C 2.219 178.828 176.600 0.015 0.000 0.968 35 E CA 1.575 58.007 56.400 0.054 0.000 0.813 35 E CB -0.548 29.201 29.700 0.082 0.000 0.780 35 E HN 0.308 nan 8.360 nan 0.000 0.455 36 S N -0.069 115.620 115.700 -0.018 0.000 2.540 36 S HA 0.077 4.547 4.470 0.000 0.000 0.222 36 S C 0.631 175.201 174.600 -0.051 0.000 1.008 36 S CA 0.215 58.415 58.200 -0.001 0.000 0.939 36 S CB 0.156 63.391 63.200 0.058 0.000 0.865 36 S HN 0.102 nan 8.310 nan 0.000 0.499 37 N N 1.534 120.120 118.700 -0.190 0.000 2.740 37 N HA -0.236 4.504 4.740 0.000 0.000 0.248 37 N C -0.206 175.217 175.510 -0.145 0.000 1.062 37 N CA 0.838 53.690 53.050 -0.330 0.000 0.704 37 N CB -2.604 35.762 38.487 -0.201 0.000 0.968 37 N HN 0.735 nan 8.380 nan 0.000 0.547 38 F N -3.969 115.965 119.950 -0.028 0.000 3.006 38 F HA -0.349 4.177 4.527 -0.001 0.000 0.289 38 F C 0.802 176.684 175.800 0.137 0.000 0.772 38 F CA 0.447 58.484 58.000 0.061 0.000 1.162 38 F CB -1.378 37.676 39.000 0.090 0.000 1.382 38 F HN 0.301 nan 8.300 nan 0.000 0.406 39 N N 1.307 120.142 118.700 0.224 0.000 2.457 39 N HA 0.155 4.895 4.740 0.000 0.000 0.250 39 N C 1.057 176.651 175.510 0.141 0.000 0.982 39 N CA 0.593 53.735 53.050 0.154 0.000 0.941 39 N CB 1.326 39.861 38.487 0.080 0.000 1.120 39 N HN 0.190 nan 8.380 nan 0.000 0.505 40 T N 1.009 115.655 114.554 0.154 0.000 2.929 40 T HA -0.161 4.189 4.350 0.000 0.000 0.271 40 T C 0.932 175.689 174.700 0.095 0.000 1.085 40 T CA 1.318 63.501 62.100 0.140 0.000 1.125 40 T CB -0.021 68.929 68.868 0.137 0.000 0.874 40 T HN 0.520 nan 8.240 nan 0.000 0.494 41 Q N 0.935 120.774 119.800 0.066 0.000 2.222 41 Q HA 0.573 4.913 4.340 0.000 0.000 0.206 41 Q C 0.521 176.549 176.000 0.046 0.000 0.877 41 Q CA -0.278 55.560 55.803 0.057 0.000 0.958 41 Q CB 0.294 29.054 28.738 0.036 0.000 1.075 41 Q HN 0.699 nan 8.270 nan 0.000 0.483 42 A N 0.584 123.433 122.820 0.049 0.000 2.477 42 A HA 0.400 4.720 4.320 0.000 0.000 0.246 42 A C -0.025 177.548 177.584 -0.019 0.000 1.078 42 A CA 0.359 52.408 52.037 0.020 0.000 0.770 42 A CB 0.531 19.551 19.000 0.033 0.000 1.011 42 A HN 0.125 nan 8.150 nan 0.000 0.494 43 T N 3.369 117.876 114.554 -0.077 0.000 3.071 43 T HA 0.437 4.787 4.350 0.000 0.000 0.311 43 T C -0.989 173.607 174.700 -0.173 0.000 1.042 43 T CA -0.670 61.303 62.100 -0.213 0.000 1.028 43 T CB 0.890 69.630 68.868 -0.214 0.000 1.068 43 T HN 0.680 nan 8.240 nan 0.000 0.451 44 N N 2.336 120.920 118.700 -0.193 0.000 2.480 44 N HA 0.230 4.970 4.740 0.000 0.000 0.289 44 N C -0.737 174.712 175.510 -0.101 0.000 1.073 44 N CA -0.680 52.308 53.050 -0.103 0.000 0.885 44 N CB 2.619 41.080 38.487 -0.043 0.000 1.421 44 N HN 0.453 nan 8.380 nan 0.000 0.503 45 R N 2.315 122.767 120.500 -0.079 0.000 2.590 45 R HA 0.176 4.516 4.340 0.000 0.000 0.274 45 R C -0.665 175.623 176.300 -0.020 0.000 1.061 45 R CA 0.206 56.276 56.100 -0.050 0.000 1.081 45 R CB 0.456 30.735 30.300 -0.035 0.000 0.984 45 R HN 0.532 nan 8.270 nan 0.000 0.448 46 N N 1.586 120.283 118.700 -0.004 0.000 2.319 46 N HA 0.111 4.851 4.740 0.000 0.000 0.305 46 N C 0.380 175.897 175.510 0.012 0.000 1.103 46 N CA -0.509 52.548 53.050 0.013 0.000 0.815 46 N CB 1.977 40.483 38.487 0.032 0.000 1.288 46 N HN 0.503 nan 8.380 nan 0.000 0.493 47 T N 0.040 114.604 114.554 0.016 0.000 2.802 47 T HA -0.234 4.116 4.350 0.000 0.000 0.269 47 T C 0.991 175.697 174.700 0.010 0.000 1.062 47 T CA 1.872 63.980 62.100 0.013 0.000 1.133 47 T CB -0.371 68.507 68.868 0.018 0.000 0.852 47 T HN 0.725 nan 8.240 nan 0.000 0.485 48 D N -0.016 120.391 120.400 0.012 0.000 2.336 48 D HA 0.294 4.934 4.640 0.000 0.000 0.229 48 D C 1.349 177.640 176.300 -0.014 0.000 1.061 48 D CA 0.495 54.496 54.000 0.001 0.000 0.875 48 D CB -0.458 40.346 40.800 0.007 0.000 0.904 48 D HN 0.352 nan 8.370 nan 0.000 0.525 49 G N -0.104 108.691 108.800 -0.008 0.000 2.136 49 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 49 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 49 G C 0.313 175.205 174.900 -0.012 0.000 0.989 49 G CA 0.377 45.470 45.100 -0.012 0.000 0.682 49 G HN 0.782 nan 8.290 nan 0.000 0.522 50 S N -1.148 114.548 115.700 -0.006 0.000 2.747 50 S HA 0.886 5.356 4.470 0.000 0.000 0.300 50 S C -0.250 174.371 174.600 0.035 0.000 1.121 50 S CA 0.002 58.209 58.200 0.012 0.000 0.995 50 S CB 2.553 65.748 63.200 -0.009 0.000 1.113 50 S HN 0.583 nan 8.310 nan 0.000 0.547 51 T N 1.558 116.163 114.554 0.086 0.000 2.876 51 T HA 0.480 4.830 4.350 0.000 0.000 0.289 51 T C -1.510 173.192 174.700 0.004 0.000 1.014 51 T CA -0.687 61.395 62.100 -0.030 0.000 0.986 51 T CB 1.236 70.020 68.868 -0.140 0.000 1.021 51 T HN 0.588 nan 8.240 nan 0.000 0.458 52 D N 1.779 122.123 120.400 -0.093 0.000 2.256 52 D HA 0.360 5.000 4.640 0.000 0.000 0.250 52 D C -0.786 175.411 176.300 -0.172 0.000 1.093 52 D CA 0.135 54.145 54.000 0.016 0.000 0.882 52 D CB 0.957 41.789 40.800 0.053 0.000 1.185 52 D HN 0.444 nan 8.370 nan 0.000 0.437 53 Y N 0.081 120.437 120.300 0.094 0.000 2.462 53 Y HA 0.489 5.039 4.550 -0.000 0.000 0.346 53 Y C 1.141 177.092 175.900 0.086 0.000 0.976 53 Y CA -0.405 57.743 58.100 0.080 0.000 1.044 53 Y CB 2.214 40.717 38.460 0.073 0.000 1.230 53 Y HN 0.645 nan 8.280 nan 0.000 0.455 54 G N 1.953 110.876 108.800 0.205 0.000 2.698 54 G HA2 -0.306 3.654 3.960 0.000 0.000 0.233 54 G HA3 -0.306 3.654 3.960 0.000 0.000 0.233 54 G C 0.623 175.599 174.900 0.127 0.000 1.352 54 G CA 0.041 45.235 45.100 0.157 0.000 0.879 54 G HN 0.867 nan 8.290 nan 0.000 0.567 55 I N -0.360 120.281 120.570 0.118 0.000 2.286 55 I HA 0.004 4.174 4.170 0.000 0.000 0.248 55 I C 2.090 178.255 176.117 0.080 0.000 1.115 55 I CA 1.493 62.856 61.300 0.106 0.000 1.392 55 I CB -0.117 37.944 38.000 0.102 0.000 1.065 55 I HN 0.374 nan 8.210 nan 0.000 0.418 56 L N 0.870 122.150 121.223 0.095 0.000 2.741 56 L HA 0.138 4.479 4.340 0.000 0.000 0.237 56 L C 0.191 177.244 176.870 0.305 0.000 1.178 56 L CA -0.083 54.834 54.840 0.130 0.000 0.973 56 L CB 0.055 42.185 42.059 0.118 0.000 1.255 56 L HN 0.250 nan 8.230 nan 0.000 0.498 57 Q N 0.722 120.658 119.800 0.228 0.000 2.435 57 Q HA -0.202 4.138 4.340 0.000 0.000 0.312 57 Q C -0.079 176.076 176.000 0.259 0.000 1.333 57 Q CA 0.969 56.909 55.803 0.228 0.000 0.883 57 Q CB -1.757 27.107 28.738 0.209 0.000 1.170 57 Q HN 0.508 nan 8.270 nan 0.000 0.443 58 I N 1.228 121.957 120.570 0.265 0.000 2.556 58 I HA 0.033 4.203 4.170 0.000 0.000 0.284 58 I C 1.241 177.551 176.117 0.322 0.000 1.114 58 I CA 0.060 61.498 61.300 0.231 0.000 1.418 58 I CB 0.477 38.590 38.000 0.189 0.000 1.394 58 I HN 0.117 nan 8.210 nan 0.000 0.552 59 N N 4.436 123.353 118.700 0.361 0.000 2.434 59 N HA 0.024 4.764 4.740 0.000 0.000 0.272 59 N C 1.006 176.711 175.510 0.324 0.000 1.040 59 N CA -0.140 53.128 53.050 0.363 0.000 0.956 59 N CB 1.523 40.225 38.487 0.359 0.000 1.108 59 N HN 0.703 nan 8.380 nan 0.000 0.481 60 S N 3.689 119.537 115.700 0.248 0.000 2.440 60 S HA -0.182 4.288 4.470 0.000 0.000 0.238 60 S C 1.708 176.265 174.600 -0.072 0.000 1.010 60 S CA 0.640 58.898 58.200 0.097 0.000 0.972 60 S CB -0.068 63.226 63.200 0.155 0.000 0.774 60 S HN 0.684 nan 8.310 nan 0.000 0.501 61 R N 0.114 120.495 120.500 -0.198 0.000 2.148 61 R HA 0.082 4.422 4.340 0.000 0.000 0.227 61 R C 1.054 176.830 176.300 -0.873 0.000 1.103 61 R CA 1.474 57.224 56.100 -0.584 0.000 0.983 61 R CB -0.435 29.382 30.300 -0.806 0.000 0.874 61 R HN 0.696 nan 8.270 nan 0.000 0.451 62 W N -3.531 117.619 121.300 -0.249 0.000 3.520 62 W HA 0.263 4.923 4.660 -0.000 0.000 0.223 62 W C 1.198 177.272 176.519 -0.741 0.000 1.110 62 W CA -0.650 56.315 57.345 -0.633 0.000 1.552 62 W CB -0.215 28.596 29.460 -1.081 0.000 0.775 62 W HN -0.047 nan 8.180 nan 0.000 0.794 63 W N 0.284 121.689 121.300 0.176 0.000 2.808 63 W HA 0.262 4.922 4.660 0.001 0.000 0.266 63 W C 0.652 177.190 176.519 0.032 0.000 1.247 63 W CA 0.042 57.447 57.345 0.100 0.000 1.440 63 W CB 0.095 29.611 29.460 0.093 0.000 1.040 63 W HN -0.304 nan 8.180 nan 0.000 0.606 64 c N 0.690 119.373 118.600 0.139 0.000 2.994 64 c HA 0.612 5.182 4.570 0.000 0.000 0.305 64 c C -0.463 173.598 174.090 -0.049 0.000 1.251 64 c CA -1.296 55.050 56.329 0.028 0.000 1.478 64 c CB 0.828 43.325 42.510 -0.022 0.000 1.922 64 c HN 0.296 nan 8.230 nan 0.000 0.472 65 N N 0.691 119.347 118.700 -0.073 0.000 2.399 65 N HA 0.400 5.140 4.740 0.000 0.000 0.295 65 N C -0.698 174.743 175.510 -0.115 0.000 1.048 65 N CA -0.248 52.751 53.050 -0.085 0.000 0.886 65 N CB 1.826 40.274 38.487 -0.065 0.000 1.185 65 N HN 0.911 nan 8.380 nan 0.000 0.487 66 D N 0.436 120.775 120.400 -0.103 0.000 2.513 66 D HA 0.184 4.824 4.640 0.000 0.000 0.222 66 D C 1.166 177.445 176.300 -0.035 0.000 1.210 66 D CA 0.143 54.086 54.000 -0.094 0.000 0.825 66 D CB -0.109 40.643 40.800 -0.079 0.000 1.037 66 D HN 0.812 nan 8.370 nan 0.000 0.506 67 G N 2.980 111.757 108.800 -0.037 0.000 4.754 67 G HA2 -0.495 3.465 3.960 0.000 0.000 0.222 67 G HA3 -0.495 3.465 3.960 0.000 0.000 0.222 67 G C 1.296 176.185 174.900 -0.017 0.000 1.377 67 G CA 0.500 45.585 45.100 -0.024 0.000 0.942 67 G HN 0.584 nan 8.290 nan 0.000 0.671 68 R N 1.640 122.141 120.500 0.001 0.000 2.377 68 R HA 0.157 4.497 4.340 0.000 0.000 0.207 68 R C -0.164 176.129 176.300 -0.011 0.000 1.075 68 R CA 1.531 57.633 56.100 0.003 0.000 1.035 68 R CB -0.578 29.738 30.300 0.026 0.000 0.857 68 R HN 0.407 nan 8.270 nan 0.000 0.475 69 T N 3.053 117.589 114.554 -0.031 0.000 2.770 69 T HA 0.312 4.662 4.350 0.000 0.000 0.283 69 T C -2.566 172.077 174.700 -0.094 0.000 0.988 69 T CA -1.696 60.368 62.100 -0.060 0.000 0.957 69 T CB 1.969 70.795 68.868 -0.069 0.000 0.930 69 T HN 0.013 nan 8.240 nan 0.000 0.443 70 P HA 0.336 nan 4.420 nan 0.000 0.267 70 P C 0.885 178.094 177.300 -0.152 0.000 1.328 70 P CA 0.445 63.484 63.100 -0.102 0.000 0.990 70 P CB -0.128 31.524 31.700 -0.079 0.000 1.168 71 G N 1.918 110.625 108.800 -0.155 0.000 2.159 71 G HA2 -0.219 3.741 3.960 0.000 0.000 0.170 71 G HA3 -0.219 3.741 3.960 0.000 0.000 0.170 71 G C 0.381 175.126 174.900 -0.258 0.000 1.007 71 G CA -0.222 44.758 45.100 -0.199 0.000 0.672 71 G HN 0.610 nan 8.290 nan 0.000 0.507 72 S N 0.141 115.711 115.700 -0.216 0.000 2.752 72 S HA 0.230 4.700 4.470 0.000 0.000 0.329 72 S C 1.924 176.422 174.600 -0.170 0.000 1.204 72 S CA 0.342 58.413 58.200 -0.216 0.000 1.252 72 S CB 0.240 63.354 63.200 -0.143 0.000 1.053 72 S HN 0.417 nan 8.310 nan 0.000 0.533 73 R N 3.588 123.967 120.500 -0.201 0.000 2.189 73 R HA 0.073 4.413 4.340 0.000 0.000 0.218 73 R C 1.103 177.342 176.300 -0.103 0.000 1.074 73 R CA 0.645 56.675 56.100 -0.117 0.000 0.991 73 R CB -0.583 29.685 30.300 -0.052 0.000 0.883 73 R HN 0.839 nan 8.270 nan 0.000 0.457 74 N N 0.453 119.087 118.700 -0.110 0.000 2.702 74 N HA -0.214 4.526 4.740 0.000 0.000 0.255 74 N C -0.028 175.470 175.510 -0.020 0.000 0.983 74 N CA 0.356 53.374 53.050 -0.054 0.000 0.768 74 N CB -1.004 37.458 38.487 -0.041 0.000 0.918 74 N HN 0.320 nan 8.380 nan 0.000 0.540 75 L N -1.506 119.676 121.223 -0.069 0.000 2.349 75 L HA -0.185 4.155 4.340 0.000 0.000 0.220 75 L C 1.999 178.964 176.870 0.158 0.000 1.130 75 L CA 1.176 56.005 54.840 -0.020 0.000 0.791 75 L CB -0.227 41.675 42.059 -0.261 0.000 0.918 75 L HN 0.502 nan 8.230 nan 0.000 0.444 76 c N -0.683 118.059 118.600 0.236 0.000 2.696 76 c HA 0.168 4.738 4.570 0.000 0.000 0.264 76 c C 1.084 175.240 174.090 0.109 0.000 1.288 76 c CA -0.531 55.928 56.329 0.216 0.000 1.717 76 c CB -1.174 41.480 42.510 0.240 0.000 1.893 76 c HN 0.641 nan 8.230 nan 0.000 0.577 77 N N 0.331 119.074 118.700 0.073 0.000 2.756 77 N HA -0.168 4.572 4.740 0.000 0.000 0.248 77 N C -1.049 174.476 175.510 0.025 0.000 1.062 77 N CA 0.580 53.651 53.050 0.035 0.000 0.696 77 N CB -1.078 37.428 38.487 0.033 0.000 0.946 77 N HN 0.482 nan 8.380 nan 0.000 0.548 78 I N 0.459 121.043 120.570 0.023 0.000 2.686 78 I HA 0.440 4.610 4.170 0.000 0.000 0.295 78 I C -2.195 173.907 176.117 -0.026 0.000 1.114 78 I CA -2.176 59.127 61.300 0.005 0.000 1.038 78 I CB 2.116 40.129 38.000 0.022 0.000 1.238 78 I HN -0.123 nan 8.210 nan 0.000 0.420 79 P HA 0.053 nan 4.420 nan 0.000 0.266 79 P C 0.775 177.993 177.300 -0.137 0.000 1.215 79 P CA 0.174 63.227 63.100 -0.079 0.000 0.763 79 P CB 0.497 32.164 31.700 -0.056 0.000 0.806 80 c N 2.757 121.201 118.600 -0.259 0.000 2.403 80 c HA -0.158 4.412 4.570 0.000 0.000 0.279 80 c C 2.990 176.831 174.090 -0.416 0.000 1.269 80 c CA 1.945 57.967 56.329 -0.511 0.000 1.774 80 c CB -1.871 39.931 42.510 -1.179 0.000 1.993 80 c HN 0.701 nan 8.230 nan 0.000 0.496 81 S N 1.689 117.245 115.700 -0.241 0.000 2.419 81 S HA -0.098 4.372 4.470 0.000 0.000 0.233 81 S C 1.907 176.490 174.600 -0.029 0.000 1.016 81 S CA 1.332 59.488 58.200 -0.073 0.000 0.974 81 S CB -0.477 62.704 63.200 -0.033 0.000 0.786 81 S HN 0.651 nan 8.310 nan 0.000 0.492 82 A N 1.719 124.513 122.820 -0.045 0.000 2.070 82 A HA 0.182 4.502 4.320 0.000 0.000 0.220 82 A C 2.143 179.730 177.584 0.005 0.000 1.159 82 A CA 1.184 53.213 52.037 -0.014 0.000 0.656 82 A CB -0.735 18.254 19.000 -0.018 0.000 0.800 82 A HN 0.610 nan 8.150 nan 0.000 0.453 83 L N -0.987 120.242 121.223 0.009 0.000 2.554 83 L HA 0.105 4.445 4.340 0.000 0.000 0.226 83 L C 1.213 178.145 176.870 0.103 0.000 1.137 83 L CA 0.151 55.026 54.840 0.058 0.000 0.863 83 L CB -0.154 41.959 42.059 0.090 0.000 0.985 83 L HN 0.306 nan 8.230 nan 0.000 0.451 84 L N -1.110 120.175 121.223 0.104 0.000 2.685 84 L HA 0.134 4.474 4.340 0.000 0.000 0.233 84 L C 1.372 178.285 176.870 0.072 0.000 1.173 84 L CA -0.215 54.694 54.840 0.114 0.000 0.961 84 L CB 0.169 42.312 42.059 0.140 0.000 1.217 84 L HN 0.125 nan 8.230 nan 0.000 0.478 85 S N -0.813 114.920 115.700 0.055 0.000 2.632 85 S HA 0.107 4.577 4.470 0.000 0.000 0.254 85 S C 1.251 175.879 174.600 0.046 0.000 1.291 85 S CA -0.080 58.144 58.200 0.040 0.000 0.974 85 S CB 1.046 64.264 63.200 0.030 0.000 1.016 85 S HN 0.197 nan 8.310 nan 0.000 0.579 86 S N 0.293 116.013 115.700 0.033 0.000 2.603 86 S HA 0.224 4.694 4.470 0.000 0.000 0.232 86 S C -0.708 173.938 174.600 0.076 0.000 1.016 86 S CA -0.400 57.818 58.200 0.029 0.000 0.976 86 S CB 0.130 63.303 63.200 -0.045 0.000 0.921 86 S HN 0.719 nan 8.310 nan 0.000 0.516 87 D N 1.882 122.320 120.400 0.062 0.000 2.373 87 D HA 0.252 4.892 4.640 0.000 0.000 0.227 87 D C 1.121 177.431 176.300 0.016 0.000 1.091 87 D CA -0.620 53.419 54.000 0.064 0.000 0.840 87 D CB 0.578 41.407 40.800 0.050 0.000 1.060 87 D HN 0.281 nan 8.370 nan 0.000 0.502 88 I N 0.683 121.226 120.570 -0.046 0.000 3.111 88 I HA -0.052 4.118 4.170 0.000 0.000 0.272 88 I C 1.431 177.350 176.117 -0.329 0.000 1.268 88 I CA 0.028 61.214 61.300 -0.190 0.000 1.467 88 I CB -0.528 37.291 38.000 -0.302 0.000 1.087 88 I HN 0.163 nan 8.210 nan 0.000 0.467 89 T N 2.369 116.738 114.554 -0.309 0.000 2.567 89 T HA -0.358 3.992 4.350 0.000 0.000 0.261 89 T C 2.050 176.684 174.700 -0.110 0.000 1.123 89 T CA 2.638 64.643 62.100 -0.158 0.000 1.166 89 T CB -0.586 68.332 68.868 0.084 0.000 0.860 89 T HN 0.656 nan 8.240 nan 0.000 0.436 90 A N 0.241 123.024 122.820 -0.060 0.000 2.067 90 A HA 0.018 4.338 4.320 0.000 0.000 0.219 90 A C 2.529 180.082 177.584 -0.052 0.000 1.158 90 A CA 1.780 53.791 52.037 -0.042 0.000 0.661 90 A CB -0.626 18.365 19.000 -0.015 0.000 0.801 90 A HN 0.430 nan 8.150 nan 0.000 0.452 91 S N -1.169 114.486 115.700 -0.076 0.000 2.406 91 S HA -0.021 4.449 4.470 0.000 0.000 0.224 91 S C 1.872 176.403 174.600 -0.114 0.000 1.030 91 S CA 1.018 59.185 58.200 -0.054 0.000 0.958 91 S CB -0.233 62.947 63.200 -0.033 0.000 0.811 91 S HN 0.305 nan 8.310 nan 0.000 0.489 92 V N 3.030 122.814 119.914 -0.216 0.000 2.229 92 V HA -0.167 3.953 4.120 0.000 0.000 0.243 92 V C 2.205 178.142 176.094 -0.261 0.000 1.042 92 V CA 1.730 63.842 62.300 -0.314 0.000 1.000 92 V CB -0.707 30.874 31.823 -0.404 0.000 0.637 92 V HN 0.492 nan 8.190 nan 0.000 0.446 93 N N -0.551 118.039 118.700 -0.184 0.000 2.132 93 N HA -0.253 4.487 4.740 0.000 0.000 0.191 93 N C 1.820 177.267 175.510 -0.105 0.000 1.015 93 N CA 2.016 54.984 53.050 -0.138 0.000 0.864 93 N CB -0.636 37.811 38.487 -0.066 0.000 1.006 93 N HN 0.612 nan 8.380 nan 0.000 0.430 94 c N 0.712 119.267 118.600 -0.075 0.000 2.485 94 c HA 0.297 4.867 4.570 0.000 0.000 0.278 94 c C 2.796 176.812 174.090 -0.124 0.000 1.356 94 c CA 0.567 56.867 56.329 -0.049 0.000 1.747 94 c CB -1.088 41.428 42.510 0.011 0.000 2.001 94 c HN 0.443 nan 8.230 nan 0.000 0.501 95 A N 0.750 123.517 122.820 -0.089 0.000 1.933 95 A HA -0.154 4.166 4.320 0.000 0.000 0.218 95 A C 2.210 179.780 177.584 -0.022 0.000 1.175 95 A CA 1.656 53.721 52.037 0.048 0.000 0.628 95 A CB -0.570 18.461 19.000 0.051 0.000 0.814 95 A HN 0.745 nan 8.150 nan 0.000 0.444 96 K N -0.450 119.821 120.400 -0.216 0.000 2.147 96 K HA -0.165 4.155 4.320 0.000 0.000 0.205 96 K C 2.097 178.707 176.600 0.017 0.000 1.049 96 K CA 1.608 57.741 56.287 -0.257 0.000 0.936 96 K CB -0.100 32.076 32.500 -0.541 0.000 0.722 96 K HN 0.552 nan 8.250 nan 0.000 0.446 97 K N 1.180 121.559 120.400 -0.035 0.000 2.243 97 K HA 0.011 4.331 4.320 0.000 0.000 0.201 97 K C 1.884 178.415 176.600 -0.114 0.000 1.051 97 K CA 0.469 56.768 56.287 0.019 0.000 0.970 97 K CB 0.179 32.733 32.500 0.090 0.000 0.755 97 K HN 0.019 nan 8.250 nan 0.000 0.465 98 I N 0.422 120.747 120.570 -0.408 0.000 2.252 98 I HA -0.197 3.973 4.170 0.000 0.000 0.245 98 I C 2.163 178.105 176.117 -0.292 0.000 1.102 98 I CA 0.697 61.557 61.300 -0.733 0.000 1.385 98 I CB -0.090 37.195 38.000 -1.190 0.000 1.064 98 I HN -0.004 nan 8.210 nan 0.000 0.414 99 V N -0.013 119.874 119.914 -0.044 0.000 3.217 99 V HA -0.121 3.999 4.120 0.000 0.000 0.264 99 V C 2.116 178.307 176.094 0.162 0.000 1.135 99 V CA 1.603 63.975 62.300 0.120 0.000 1.142 99 V CB -0.023 32.036 31.823 0.395 0.000 0.754 99 V HN 0.347 nan 8.190 nan 0.000 0.484 100 S N -0.377 115.419 115.700 0.159 0.000 2.528 100 S HA 0.051 4.521 4.470 0.000 0.000 0.219 100 S C 0.669 175.320 174.600 0.085 0.000 0.985 100 S CA -0.056 58.226 58.200 0.136 0.000 0.914 100 S CB -0.068 63.228 63.200 0.161 0.000 0.776 100 S HN 0.617 nan 8.310 nan 0.000 0.526 101 D N 0.842 121.281 120.400 0.065 0.000 2.325 101 D HA 0.344 4.984 4.640 0.000 0.000 0.262 101 D C 1.747 178.067 176.300 0.033 0.000 1.263 101 D CA 0.623 54.657 54.000 0.058 0.000 1.020 101 D CB -0.073 40.773 40.800 0.076 0.000 1.117 101 D HN 0.103 nan 8.370 nan 0.000 0.545 102 G N -0.320 108.490 108.800 0.017 0.000 2.514 102 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 102 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 102 G C 1.139 176.047 174.900 0.014 0.000 1.198 102 G CA 0.803 45.909 45.100 0.011 0.000 0.780 102 G HN 0.442 nan 8.290 nan 0.000 0.565 103 N N 0.703 119.400 118.700 -0.005 0.000 2.501 103 N HA 0.311 5.051 4.740 0.000 0.000 0.195 103 N C 1.517 177.032 175.510 0.009 0.000 1.213 103 N CA 0.663 53.715 53.050 0.004 0.000 0.864 103 N CB 0.163 38.640 38.487 -0.016 0.000 0.999 103 N HN 0.542 nan 8.380 nan 0.000 0.454 104 G N 1.335 110.148 108.800 0.021 0.000 2.652 104 G HA2 -0.411 3.549 3.960 0.000 0.000 0.318 104 G HA3 -0.411 3.549 3.960 0.000 0.000 0.318 104 G C 0.935 175.728 174.900 -0.179 0.000 1.295 104 G CA 0.580 45.693 45.100 0.023 0.000 0.999 104 G HN 0.260 nan 8.290 nan 0.000 0.548 105 M N 1.522 120.825 119.600 -0.495 0.000 2.557 105 M HA 0.015 4.495 4.480 0.000 0.000 0.259 105 M C 2.079 178.171 176.300 -0.347 0.000 1.086 105 M CA 0.865 55.719 55.300 -0.743 0.000 1.096 105 M CB -0.439 30.893 32.600 -2.112 0.000 1.424 105 M HN 0.505 nan 8.290 nan 0.000 0.488 106 N N 0.987 119.628 118.700 -0.099 0.000 2.585 106 N HA -0.088 4.652 4.740 0.000 0.000 0.188 106 N C 1.630 177.175 175.510 0.057 0.000 1.102 106 N CA 0.809 53.944 53.050 0.143 0.000 0.920 106 N CB 0.011 38.588 38.487 0.150 0.000 0.963 106 N HN 0.347 nan 8.380 nan 0.000 0.447 107 A N 1.317 124.076 122.820 -0.102 0.000 1.908 107 A HA -0.137 4.183 4.320 0.000 0.000 0.218 107 A C 0.805 178.265 177.584 -0.207 0.000 1.181 107 A CA 0.712 52.585 52.037 -0.274 0.000 0.627 107 A CB -0.370 18.230 19.000 -0.666 0.000 0.818 107 A HN 0.347 nan 8.150 nan 0.000 0.445 108 W N 0.775 122.043 121.300 -0.053 0.000 2.546 108 W HA 0.332 4.993 4.660 0.001 0.000 0.323 108 W C 0.802 177.375 176.519 0.090 0.000 1.272 108 W CA -0.603 56.748 57.345 0.011 0.000 1.404 108 W CB 0.473 29.915 29.460 -0.031 0.000 1.411 108 W HN 0.079 nan 8.180 nan 0.000 0.480 109 V N 3.825 123.886 119.914 0.244 0.000 2.392 109 V HA -0.333 3.787 4.120 0.000 0.000 0.249 109 V C 2.338 178.535 176.094 0.172 0.000 1.059 109 V CA 2.479 64.889 62.300 0.183 0.000 1.051 109 V CB -1.048 30.849 31.823 0.122 0.000 0.658 109 V HN 0.687 nan 8.190 nan 0.000 0.455 110 A N -0.989 121.947 122.820 0.193 0.000 1.972 110 A HA -0.268 4.052 4.320 0.000 0.000 0.219 110 A C 1.948 179.593 177.584 0.102 0.000 1.169 110 A CA 1.807 53.925 52.037 0.136 0.000 0.635 110 A CB -0.808 18.306 19.000 0.190 0.000 0.810 110 A HN 0.768 nan 8.150 nan 0.000 0.446 111 W N 1.648 122.943 121.300 -0.008 0.000 2.381 111 W HA -0.167 4.492 4.660 -0.001 0.000 0.301 111 W C 2.081 178.551 176.519 -0.082 0.000 1.205 111 W CA 1.695 58.984 57.345 -0.093 0.000 1.285 111 W CB 0.011 29.392 29.460 -0.131 0.000 1.133 111 W HN 0.359 nan 8.180 nan 0.000 0.521 112 R N 0.056 120.683 120.500 0.211 0.000 2.363 112 R HA 0.223 4.563 4.340 0.000 0.000 0.236 112 R C 0.689 176.909 176.300 -0.133 0.000 0.966 112 R CA 1.024 57.093 56.100 -0.053 0.000 1.100 112 R CB -0.956 29.489 30.300 0.243 0.000 1.125 112 R HN 0.304 nan 8.270 nan 0.000 0.514 113 N N -0.572 118.037 118.700 -0.151 0.000 2.297 113 N HA 0.174 4.914 4.740 0.000 0.000 0.208 113 N C 0.735 176.088 175.510 -0.262 0.000 1.176 113 N CA -0.337 52.617 53.050 -0.159 0.000 0.882 113 N CB 0.588 39.023 38.487 -0.085 0.000 1.134 113 N HN 0.052 nan 8.380 nan 0.000 0.489 114 R N -0.807 119.455 120.500 -0.397 0.000 2.544 114 R HA 0.341 4.681 4.340 0.000 0.000 0.303 114 R C 0.451 176.394 176.300 -0.595 0.000 0.939 114 R CA 0.200 55.950 56.100 -0.583 0.000 1.102 114 R CB 0.287 29.947 30.300 -1.067 0.000 1.440 114 R HN 0.187 nan 8.270 nan 0.000 0.532 115 c N 0.100 118.340 118.600 -0.599 0.000 3.276 115 c HA 0.265 4.835 4.570 0.000 0.000 0.512 115 c C 1.046 174.722 174.090 -0.690 0.000 1.376 115 c CA -0.408 55.577 56.329 -0.572 0.000 2.319 115 c CB 0.780 42.937 42.510 -0.590 0.000 3.330 115 c HN 0.147 nan 8.230 nan 0.000 0.596 116 K N 1.357 121.130 120.400 -1.044 0.000 2.416 116 K HA 0.373 4.693 4.320 0.000 0.000 0.283 116 K C 0.998 177.337 176.600 -0.436 0.000 1.037 116 K CA 1.191 56.895 56.287 -0.971 0.000 0.995 116 K CB -0.008 31.816 32.500 -1.126 0.000 0.938 116 K HN 0.587 nan 8.250 nan 0.000 0.475 117 G N 2.542 111.188 108.800 -0.256 0.000 2.136 117 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 117 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 117 G C 0.026 174.857 174.900 -0.114 0.000 0.989 117 G CA 0.545 45.558 45.100 -0.145 0.000 0.682 117 G HN 0.818 nan 8.290 nan 0.000 0.522 118 T N -2.962 111.524 114.554 -0.112 0.000 2.926 118 T HA 0.573 4.923 4.350 0.000 0.000 0.289 118 T C -0.239 174.460 174.700 -0.001 0.000 1.054 118 T CA 0.110 62.177 62.100 -0.054 0.000 1.015 118 T CB 2.180 71.021 68.868 -0.045 0.000 1.167 118 T HN 0.051 nan 8.240 nan 0.000 0.526 119 D N 1.505 121.916 120.400 0.018 0.000 2.597 119 D HA 0.070 4.710 4.640 0.000 0.000 0.228 119 D C 1.684 178.046 176.300 0.104 0.000 1.120 119 D CA -0.209 53.814 54.000 0.039 0.000 1.083 119 D CB -0.538 40.265 40.800 0.005 0.000 1.116 119 D HN 0.547 nan 8.370 nan 0.000 0.487 120 V N 0.860 120.876 119.914 0.171 0.000 2.867 120 V HA -0.185 3.935 4.120 0.000 0.000 0.260 120 V C 1.879 178.173 176.094 0.334 0.000 1.099 120 V CA 1.343 63.858 62.300 0.359 0.000 1.122 120 V CB -0.705 31.280 31.823 0.271 0.000 0.708 120 V HN 0.459 nan 8.190 nan 0.000 0.490 121 Q N 0.491 120.400 119.800 0.182 0.000 2.436 121 Q HA -0.033 4.307 4.340 0.000 0.000 0.209 121 Q C 2.137 178.202 176.000 0.107 0.000 0.965 121 Q CA 1.143 57.035 55.803 0.148 0.000 0.910 121 Q CB -0.167 28.628 28.738 0.094 0.000 0.980 121 Q HN 0.777 nan 8.270 nan 0.000 0.491 122 A N 0.188 123.033 122.820 0.042 0.000 1.902 122 A HA -0.179 4.141 4.320 0.000 0.000 0.217 122 A C 1.350 178.856 177.584 -0.131 0.000 1.181 122 A CA 1.108 53.086 52.037 -0.098 0.000 0.623 122 A CB -1.143 17.721 19.000 -0.228 0.000 0.818 122 A HN 0.641 nan 8.150 nan 0.000 0.443 123 W N 0.060 121.413 121.300 0.089 0.000 2.424 123 W HA -0.060 4.602 4.660 0.003 0.000 0.264 123 W C 1.486 178.054 176.519 0.080 0.000 1.229 123 W CA 1.184 58.594 57.345 0.108 0.000 1.208 123 W CB -0.296 29.253 29.460 0.148 0.000 1.127 123 W HN 0.564 nan 8.180 nan 0.000 0.588 124 I N -3.380 117.323 120.570 0.220 0.000 4.227 124 I HA 0.268 4.438 4.170 0.000 0.000 0.334 124 I C 0.655 176.822 176.117 0.083 0.000 1.341 124 I CA -0.622 60.766 61.300 0.147 0.000 1.123 124 I CB -0.345 37.739 38.000 0.139 0.000 1.097 124 I HN -0.355 nan 8.210 nan 0.000 0.399 125 R N 2.183 122.716 120.500 0.055 0.000 2.442 125 R HA 0.473 4.813 4.340 0.000 0.000 0.291 125 R C 1.121 177.431 176.300 0.016 0.000 1.069 125 R CA 0.786 56.902 56.100 0.027 0.000 1.022 125 R CB 0.517 30.820 30.300 0.006 0.000 0.976 125 R HN 0.552 nan 8.270 nan 0.000 0.443 126 G N 1.620 110.431 108.800 0.017 0.000 2.284 126 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 126 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 126 G C 0.197 175.111 174.900 0.023 0.000 1.009 126 G CA -0.323 44.786 45.100 0.014 0.000 0.625 126 G HN 0.631 nan 8.290 nan 0.000 0.501 127 c N 1.462 120.082 118.600 0.032 0.000 2.534 127 c HA 0.684 5.254 4.570 0.000 0.000 0.385 127 c C 1.064 175.170 174.090 0.026 0.000 1.264 127 c CA -0.565 55.783 56.329 0.031 0.000 2.342 127 c CB 0.853 43.386 42.510 0.039 0.000 2.564 127 c HN 0.599 nan 8.230 nan 0.000 0.603 128 R N 1.923 122.435 120.500 0.021 0.000 2.202 128 R HA 0.659 4.999 4.340 0.000 0.000 0.334 128 R C -1.021 175.290 176.300 0.018 0.000 1.036 128 R CA -0.119 55.991 56.100 0.018 0.000 0.878 128 R CB 0.137 30.447 30.300 0.015 0.000 1.067 128 R HN 0.743 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502