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 1f10_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 0.000 176.583 176.600 -0.028 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 V N 4.137 124.017 119.914 -0.057 0.000 2.378 2 V HA 0.483 4.605 4.120 0.003 0.000 0.288 2 V C -0.592 175.511 176.094 0.015 0.000 1.016 2 V CA -0.644 61.697 62.300 0.069 0.000 0.840 2 V CB 0.702 32.572 31.823 0.079 0.000 0.994 2 V HN 0.549 nan 8.190 nan 0.000 0.431 3 F N 2.308 122.289 119.950 0.050 0.000 2.375 3 F HA 0.646 5.175 4.527 0.003 0.000 0.333 3 F C 1.225 176.975 175.800 -0.084 0.000 1.104 3 F CA 0.104 58.081 58.000 -0.039 0.000 1.149 3 F CB 1.114 40.046 39.000 -0.112 0.000 1.190 3 F HN 0.565 nan 8.300 nan 0.000 0.533 4 G N 1.641 110.489 108.800 0.079 0.000 2.476 4 G HA2 0.223 4.185 3.960 0.003 0.000 0.269 4 G HA3 0.223 4.185 3.960 0.003 0.000 0.269 4 G C 0.808 175.590 174.900 -0.197 0.000 1.195 4 G CA -0.587 44.508 45.100 -0.007 0.000 0.843 4 G HN 0.806 nan 8.290 nan 0.000 0.545 5 R N 0.430 120.753 120.500 -0.296 0.000 2.112 5 R HA -0.197 4.144 4.340 0.003 0.000 0.242 5 R C 2.250 178.421 176.300 -0.215 0.000 1.137 5 R CA 2.467 58.307 56.100 -0.434 0.000 0.944 5 R CB -0.711 29.565 30.300 -0.041 0.000 0.857 5 R HN 0.545 nan 8.270 nan 0.000 0.435 6 c N 0.425 118.978 118.600 -0.079 0.000 2.435 6 c HA -0.011 4.560 4.570 0.003 0.000 0.279 6 c C 2.495 176.570 174.090 -0.025 0.000 1.321 6 c CA 0.578 56.888 56.329 -0.032 0.000 1.752 6 c CB -0.834 41.674 42.510 -0.004 0.000 1.959 6 c HN 0.631 nan 8.230 nan 0.000 0.500 7 E N 0.413 120.611 120.200 -0.002 0.000 2.051 7 E HA -0.236 4.116 4.350 0.003 0.000 0.192 7 E C 2.032 178.676 176.600 0.074 0.000 0.991 7 E CA 1.088 57.537 56.400 0.081 0.000 0.799 7 E CB -0.157 29.642 29.700 0.164 0.000 0.748 7 E HN 0.490 nan 8.360 nan 0.000 0.449 8 L N 0.722 121.902 121.223 -0.071 0.000 2.056 8 L HA -0.082 4.260 4.340 0.003 0.000 0.207 8 L C 2.217 178.951 176.870 -0.227 0.000 1.078 8 L CA 2.083 56.709 54.840 -0.357 0.000 0.749 8 L CB -0.788 40.922 42.059 -0.581 0.000 0.901 8 L HN 0.101 nan 8.230 nan 0.000 0.433 9 A N -0.368 122.368 122.820 -0.140 0.000 1.892 9 A HA -0.219 4.103 4.320 0.003 0.000 0.218 9 A C 2.461 180.023 177.584 -0.036 0.000 1.188 9 A CA 2.255 54.259 52.037 -0.055 0.000 0.631 9 A CB -1.263 17.735 19.000 -0.002 0.000 0.822 9 A HN 0.588 nan 8.150 nan 0.000 0.447 10 A N -0.325 122.481 122.820 -0.023 0.000 1.877 10 A HA 0.163 4.485 4.320 0.003 0.000 0.216 10 A C 2.543 180.125 177.584 -0.004 0.000 1.186 10 A CA 2.223 54.257 52.037 -0.005 0.000 0.620 10 A CB -1.112 17.895 19.000 0.011 0.000 0.822 10 A HN 1.147 nan 8.150 nan 0.000 0.443 11 A N -0.648 122.171 122.820 -0.001 0.000 1.902 11 A HA -0.138 4.184 4.320 0.003 0.000 0.217 11 A C 2.273 179.899 177.584 0.070 0.000 1.181 11 A CA 1.886 53.954 52.037 0.051 0.000 0.623 11 A CB -0.537 18.474 19.000 0.019 0.000 0.818 11 A HN 0.543 nan 8.150 nan 0.000 0.443 12 M N -1.011 118.544 119.600 -0.073 0.000 2.175 12 M HA -0.115 4.366 4.480 0.003 0.000 0.264 12 M C 2.290 178.532 176.300 -0.097 0.000 1.063 12 M CA 1.831 57.048 55.300 -0.138 0.000 1.119 12 M CB -0.262 32.216 32.600 -0.204 0.000 1.377 12 M HN 0.480 nan 8.290 nan 0.000 0.415 13 K N 0.646 121.014 120.400 -0.053 0.000 2.026 13 K HA -0.204 4.118 4.320 0.003 0.000 0.208 13 K C 2.101 178.673 176.600 -0.045 0.000 1.048 13 K CA 1.518 57.783 56.287 -0.036 0.000 0.929 13 K CB -0.100 32.393 32.500 -0.011 0.000 0.713 13 K HN 0.140 nan 8.250 nan 0.000 0.439 14 R N -0.359 120.111 120.500 -0.051 0.000 2.127 14 R HA -0.136 4.205 4.340 0.003 0.000 0.238 14 R C 1.190 177.376 176.300 -0.190 0.000 1.134 14 R CA 1.710 57.739 56.100 -0.119 0.000 0.975 14 R CB -0.116 30.093 30.300 -0.152 0.000 0.865 14 R HN 0.380 nan 8.270 nan 0.000 0.447 15 H N -1.667 117.322 119.070 -0.134 0.000 2.536 15 H HA 0.224 4.781 4.556 0.003 0.000 0.276 15 H C 0.696 175.898 175.328 -0.211 0.000 1.019 15 H CA 0.608 56.553 56.048 -0.171 0.000 1.159 15 H CB 0.879 30.514 29.762 -0.213 0.000 1.373 15 H HN 0.477 nan 8.280 nan 0.000 0.584 16 G N 0.678 109.429 108.800 -0.083 0.000 2.160 16 G HA2 -0.277 3.685 3.960 0.003 0.000 0.244 16 G HA3 -0.277 3.685 3.960 0.003 0.000 0.244 16 G C 0.811 175.617 174.900 -0.157 0.000 1.022 16 G CA 0.389 45.434 45.100 -0.091 0.000 0.741 16 G HN 0.455 nan 8.290 nan 0.000 0.508 17 L N -0.392 120.670 121.223 -0.268 0.000 2.446 17 L HA 0.165 4.507 4.340 0.003 0.000 0.219 17 L C 1.236 178.043 176.870 -0.105 0.000 1.116 17 L CA 0.138 54.685 54.840 -0.489 0.000 0.844 17 L CB 0.049 41.517 42.059 -0.985 0.000 0.970 17 L HN 0.239 nan 8.230 nan 0.000 0.457 18 D N 1.435 121.847 120.400 0.020 0.000 2.363 18 D HA -0.049 4.593 4.640 0.003 0.000 0.263 18 D C 0.537 176.960 176.300 0.205 0.000 1.258 18 D CA 0.501 54.591 54.000 0.150 0.000 0.907 18 D CB 0.144 41.001 40.800 0.095 0.000 1.107 18 D HN 0.081 nan 8.370 nan 0.000 0.495 19 N N 2.464 121.343 118.700 0.299 0.000 2.850 19 N HA -0.306 4.436 4.740 0.003 0.000 0.249 19 N C -0.596 175.067 175.510 0.254 0.000 1.060 19 N CA 0.309 53.501 53.050 0.236 0.000 0.825 19 N CB -1.836 36.726 38.487 0.126 0.000 1.132 19 N HN 0.540 nan 8.380 nan 0.000 0.564 20 Y N 2.028 122.491 120.300 0.271 0.000 2.677 20 Y HA 0.131 4.682 4.550 0.003 0.000 0.335 20 Y C 1.412 177.519 175.900 0.345 0.000 1.162 20 Y CA 0.755 58.998 58.100 0.238 0.000 1.483 20 Y CB 0.181 38.732 38.460 0.153 0.000 1.209 20 Y HN 0.182 nan 8.280 nan 0.000 0.528 21 R N 4.064 124.325 120.500 -0.400 0.000 3.641 21 R HA -0.213 4.129 4.340 0.003 0.000 0.286 21 R C 0.892 177.087 176.300 -0.175 0.000 1.153 21 R CA 1.239 57.184 56.100 -0.258 0.000 0.775 21 R CB -1.555 28.621 30.300 -0.206 0.000 1.215 21 R HN 1.492 nan 8.270 nan 0.000 0.474 22 G N -2.930 105.772 108.800 -0.164 0.000 2.175 22 G HA2 -0.358 3.604 3.960 0.003 0.000 0.244 22 G HA3 -0.358 3.604 3.960 0.003 0.000 0.244 22 G C -0.231 174.423 174.900 -0.410 0.000 0.982 22 G CA 0.270 45.187 45.100 -0.305 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.527 23 Y N 2.379 122.736 120.300 0.094 0.000 2.385 23 Y HA 0.546 5.098 4.550 0.004 0.000 0.341 23 Y C 1.150 177.182 175.900 0.219 0.000 0.965 23 Y CA -0.300 57.832 58.100 0.053 0.000 1.180 23 Y CB 1.296 39.607 38.460 -0.249 0.000 1.139 23 Y HN 0.358 nan 8.280 nan 0.000 0.502 24 S N 3.043 118.907 115.700 0.274 0.000 2.576 24 S HA 0.022 4.494 4.470 0.003 0.000 0.272 24 S C 1.317 176.140 174.600 0.372 0.000 1.352 24 S CA -0.709 57.654 58.200 0.273 0.000 1.021 24 S CB 0.722 64.037 63.200 0.191 0.000 0.887 24 S HN 0.902 nan 8.310 nan 0.000 0.542 25 L N 2.015 123.443 121.223 0.342 0.000 2.034 25 L HA -0.165 4.177 4.340 0.003 0.000 0.217 25 L C 2.664 179.735 176.870 0.336 0.000 1.077 25 L CA 2.282 57.337 54.840 0.358 0.000 0.769 25 L CB -1.508 40.670 42.059 0.199 0.000 0.890 25 L HN 1.065 nan 8.230 nan 0.000 0.435 26 G N -0.590 108.373 108.800 0.273 0.000 2.475 26 G HA2 -0.326 3.636 3.960 0.003 0.000 0.220 26 G HA3 -0.326 3.636 3.960 0.003 0.000 0.220 26 G C 1.341 176.368 174.900 0.211 0.000 1.125 26 G CA 0.861 46.135 45.100 0.289 0.000 0.755 26 G HN 0.442 nan 8.290 nan 0.000 0.565 27 N N 0.235 119.041 118.700 0.176 0.000 2.120 27 N HA -0.123 4.618 4.740 0.003 0.000 0.188 27 N C 1.980 177.411 175.510 -0.132 0.000 1.024 27 N CA 1.355 54.453 53.050 0.081 0.000 0.852 27 N CB -0.299 38.170 38.487 -0.029 0.000 1.003 27 N HN 0.622 nan 8.380 nan 0.000 0.424 28 W N 1.025 122.282 121.300 -0.073 0.000 2.418 28 W HA -0.001 4.660 4.660 0.002 0.000 0.292 28 W C 2.338 178.736 176.519 -0.201 0.000 1.213 28 W CA -0.026 57.189 57.345 -0.217 0.000 1.283 28 W CB -0.724 28.619 29.460 -0.195 0.000 1.119 28 W HN -0.198 nan 8.180 nan 0.000 0.542 29 V N -0.425 119.551 119.914 0.103 0.000 2.358 29 V HA -0.315 3.807 4.120 0.003 0.000 0.246 29 V C 2.180 178.168 176.094 -0.176 0.000 1.047 29 V CA 1.697 64.019 62.300 0.037 0.000 1.035 29 V CB -1.126 30.771 31.823 0.123 0.000 0.658 29 V HN 0.418 nan 8.190 nan 0.000 0.452 30 c N 0.407 118.735 118.600 -0.453 0.000 2.432 30 c HA -0.096 4.476 4.570 0.003 0.000 0.277 30 c C 3.114 176.997 174.090 -0.344 0.000 1.249 30 c CA 0.890 56.690 56.329 -0.881 0.000 1.725 30 c CB -1.185 40.928 42.510 -0.662 0.000 2.028 30 c HN 0.583 nan 8.230 nan 0.000 0.477 31 A N 0.468 123.200 122.820 -0.147 0.000 1.883 31 A HA 0.019 4.341 4.320 0.003 0.000 0.217 31 A C 2.485 179.942 177.584 -0.212 0.000 1.186 31 A CA 2.483 54.440 52.037 -0.134 0.000 0.624 31 A CB -1.258 17.508 19.000 -0.391 0.000 0.822 31 A HN 0.870 nan 8.150 nan 0.000 0.444 32 A N -0.109 122.586 122.820 -0.209 0.000 1.902 32 A HA -0.176 4.146 4.320 0.003 0.000 0.217 32 A C 2.062 179.428 177.584 -0.364 0.000 1.181 32 A CA 2.472 54.419 52.037 -0.150 0.000 0.623 32 A CB -0.443 18.592 19.000 0.058 0.000 0.818 32 A HN 0.516 nan 8.150 nan 0.000 0.443 33 K N -0.510 119.497 120.400 -0.655 0.000 2.032 33 K HA -0.121 4.201 4.320 0.003 0.000 0.209 33 K C 1.264 177.282 176.600 -0.969 0.000 1.048 33 K CA 2.013 57.492 56.287 -1.347 0.000 0.927 33 K CB -0.639 30.971 32.500 -1.485 0.000 0.712 33 K HN 0.394 nan 8.250 nan 0.000 0.441 34 F N 0.848 120.581 119.950 -0.362 0.000 2.615 34 F HA 0.143 4.671 4.527 0.002 0.000 0.297 34 F C 2.077 177.802 175.800 -0.125 0.000 1.124 34 F CA 0.429 58.309 58.000 -0.201 0.000 1.451 34 F CB 0.066 38.981 39.000 -0.142 0.000 1.103 34 F HN 0.051 nan 8.300 nan 0.000 0.569 35 E N -0.154 120.042 120.200 -0.006 0.000 2.042 35 E HA -0.047 4.305 4.350 0.003 0.000 0.189 35 E C 2.023 178.612 176.600 -0.018 0.000 0.974 35 E CA 1.646 58.062 56.400 0.027 0.000 0.806 35 E CB -0.374 29.344 29.700 0.029 0.000 0.769 35 E HN 0.368 nan 8.360 nan 0.000 0.451 36 S N -0.495 115.152 115.700 -0.088 0.000 2.733 36 S HA 0.098 4.570 4.470 0.003 0.000 0.247 36 S C 0.457 174.981 174.600 -0.126 0.000 1.043 36 S CA 0.144 58.305 58.200 -0.065 0.000 1.066 36 S CB 0.225 63.419 63.200 -0.009 0.000 1.045 36 S HN 0.082 nan 8.310 nan 0.000 0.586 37 N N 1.319 119.829 118.700 -0.317 0.000 2.738 37 N HA -0.222 4.520 4.740 0.003 0.000 0.249 37 N C -0.549 174.795 175.510 -0.276 0.000 1.047 37 N CA 0.806 53.575 53.050 -0.470 0.000 0.707 37 N CB -2.491 35.856 38.487 -0.233 0.000 0.937 37 N HN 0.551 nan 8.380 nan 0.000 0.545 38 F N -3.488 116.439 119.950 -0.037 0.000 3.084 38 F HA -0.276 4.253 4.527 0.002 0.000 0.286 38 F C 0.859 176.731 175.800 0.120 0.000 0.855 38 F CA 0.668 58.685 58.000 0.027 0.000 1.091 38 F CB -2.008 37.033 39.000 0.068 0.000 1.177 38 F HN 0.436 nan 8.300 nan 0.000 0.542 39 N N 0.792 119.613 118.700 0.202 0.000 2.437 39 N HA 0.233 4.975 4.740 0.003 0.000 0.259 39 N C 1.238 176.842 175.510 0.156 0.000 0.983 39 N CA 0.661 53.812 53.050 0.168 0.000 0.937 39 N CB 1.430 39.972 38.487 0.092 0.000 1.122 39 N HN 0.221 nan 8.380 nan 0.000 0.499 40 T N 0.480 115.148 114.554 0.190 0.000 3.007 40 T HA -0.078 4.274 4.350 0.003 0.000 0.270 40 T C 0.949 175.722 174.700 0.121 0.000 1.107 40 T CA 1.124 63.324 62.100 0.167 0.000 1.118 40 T CB 0.075 69.062 68.868 0.197 0.000 0.889 40 T HN 0.509 nan 8.240 nan 0.000 0.506 41 Q N 0.629 120.489 119.800 0.100 0.000 2.247 41 Q HA 0.462 4.804 4.340 0.003 0.000 0.204 41 Q C 0.694 176.736 176.000 0.070 0.000 0.872 41 Q CA -0.115 55.739 55.803 0.087 0.000 0.951 41 Q CB 0.502 29.279 28.738 0.065 0.000 1.099 41 Q HN 0.699 nan 8.270 nan 0.000 0.501 42 A N 2.033 124.890 122.820 0.062 0.000 2.520 42 A HA 0.290 4.612 4.320 0.003 0.000 0.245 42 A C 0.494 178.079 177.584 0.001 0.000 1.072 42 A CA 0.382 52.437 52.037 0.030 0.000 0.761 42 A CB 0.077 19.093 19.000 0.027 0.000 1.004 42 A HN 0.229 nan 8.150 nan 0.000 0.499 43 T N 0.194 114.718 114.554 -0.050 0.000 2.903 43 T HA 0.663 5.015 4.350 0.003 0.000 0.299 43 T C -0.900 173.717 174.700 -0.139 0.000 1.093 43 T CA -0.951 61.048 62.100 -0.169 0.000 1.002 43 T CB 1.741 70.485 68.868 -0.207 0.000 1.127 43 T HN 0.720 nan 8.240 nan 0.000 0.488 44 N N 1.126 119.714 118.700 -0.187 0.000 2.542 44 N HA 0.158 4.900 4.740 0.003 0.000 0.288 44 N C -1.123 174.318 175.510 -0.114 0.000 1.115 44 N CA -0.546 52.439 53.050 -0.107 0.000 0.924 44 N CB 1.693 40.147 38.487 -0.054 0.000 1.526 44 N HN 0.428 nan 8.380 nan 0.000 0.515 45 R N 2.150 122.599 120.500 -0.086 0.000 2.491 45 R HA 0.249 4.591 4.340 0.003 0.000 0.283 45 R C -0.484 175.792 176.300 -0.041 0.000 1.072 45 R CA 0.044 56.105 56.100 -0.066 0.000 1.048 45 R CB -0.036 30.236 30.300 -0.047 0.000 0.983 45 R HN 0.635 nan 8.270 nan 0.000 0.450 46 N N -1.110 117.570 118.700 -0.035 0.000 2.404 46 N HA 0.132 4.874 4.740 0.003 0.000 0.297 46 N C 1.052 176.549 175.510 -0.021 0.000 1.163 46 N CA -0.430 52.607 53.050 -0.021 0.000 0.864 46 N CB 1.572 40.050 38.487 -0.015 0.000 1.247 46 N HN 0.484 nan 8.380 nan 0.000 0.510 47 T N -2.569 111.976 114.554 -0.015 0.000 2.849 47 T HA -0.226 4.125 4.350 0.003 0.000 0.270 47 T C 1.025 175.712 174.700 -0.022 0.000 1.066 47 T CA 1.449 63.540 62.100 -0.015 0.000 1.130 47 T CB -0.340 68.523 68.868 -0.009 0.000 0.864 47 T HN 0.698 nan 8.240 nan 0.000 0.481 48 D N 0.861 121.243 120.400 -0.029 0.000 2.328 48 D HA 0.213 4.855 4.640 0.003 0.000 0.226 48 D C 1.634 177.903 176.300 -0.053 0.000 1.066 48 D CA 0.598 54.572 54.000 -0.043 0.000 0.861 48 D CB -0.663 40.104 40.800 -0.056 0.000 0.912 48 D HN 0.652 nan 8.370 nan 0.000 0.521 49 G N 0.274 109.050 108.800 -0.041 0.000 2.195 49 G HA2 -0.294 3.668 3.960 0.003 0.000 0.246 49 G HA3 -0.294 3.668 3.960 0.003 0.000 0.246 49 G C 0.456 175.334 174.900 -0.037 0.000 0.984 49 G CA 0.452 45.529 45.100 -0.038 0.000 0.633 49 G HN 0.795 nan 8.290 nan 0.000 0.525 50 S N -0.541 115.131 115.700 -0.047 0.000 2.681 50 S HA 0.808 5.280 4.470 0.003 0.000 0.270 50 S C -0.078 174.511 174.600 -0.017 0.000 1.209 50 S CA 0.593 58.775 58.200 -0.030 0.000 0.988 50 S CB 2.200 65.362 63.200 -0.062 0.000 1.006 50 S HN 0.762 nan 8.310 nan 0.000 0.558 51 T N 1.180 115.740 114.554 0.010 0.000 2.933 51 T HA 0.444 4.795 4.350 0.003 0.000 0.305 51 T C -1.774 172.849 174.700 -0.129 0.000 1.092 51 T CA -0.770 61.248 62.100 -0.135 0.000 1.008 51 T CB 1.465 70.144 68.868 -0.315 0.000 1.102 51 T HN 0.641 nan 8.240 nan 0.000 0.469 52 D N 1.588 121.873 120.400 -0.191 0.000 2.177 52 D HA 0.414 5.056 4.640 0.003 0.000 0.247 52 D C -0.878 175.298 176.300 -0.206 0.000 1.063 52 D CA -0.005 53.973 54.000 -0.037 0.000 0.867 52 D CB 1.237 42.056 40.800 0.032 0.000 1.168 52 D HN 0.417 nan 8.370 nan 0.000 0.445 53 Y N 0.083 120.442 120.300 0.099 0.000 2.446 53 Y HA 0.485 5.037 4.550 0.003 0.000 0.345 53 Y C 1.146 177.096 175.900 0.083 0.000 0.984 53 Y CA -0.331 57.819 58.100 0.082 0.000 1.058 53 Y CB 2.169 40.676 38.460 0.077 0.000 1.220 53 Y HN 0.659 nan 8.280 nan 0.000 0.455 54 G N 1.820 110.753 108.800 0.222 0.000 2.698 54 G HA2 -0.326 3.636 3.960 0.003 0.000 0.233 54 G HA3 -0.326 3.636 3.960 0.003 0.000 0.233 54 G C 0.665 175.627 174.900 0.103 0.000 1.352 54 G CA 0.084 45.275 45.100 0.151 0.000 0.879 54 G HN 0.891 nan 8.290 nan 0.000 0.567 55 I N -1.282 119.333 120.570 0.075 0.000 2.423 55 I HA -0.050 4.122 4.170 0.003 0.000 0.254 55 I C 1.929 178.041 176.117 -0.008 0.000 1.151 55 I CA 1.448 62.770 61.300 0.036 0.000 1.421 55 I CB -0.065 37.935 38.000 -0.001 0.000 1.079 55 I HN 0.326 nan 8.210 nan 0.000 0.431 56 L N 0.515 121.745 121.223 0.013 0.000 2.857 56 L HA 0.249 4.590 4.340 0.003 0.000 0.249 56 L C 0.334 177.347 176.870 0.238 0.000 1.172 56 L CA 0.308 55.145 54.840 -0.005 0.000 0.980 56 L CB -0.452 41.565 42.059 -0.069 0.000 1.299 56 L HN 0.253 nan 8.230 nan 0.000 0.535 57 Q N 0.598 120.515 119.800 0.196 0.000 2.443 57 Q HA -0.217 4.125 4.340 0.003 0.000 0.337 57 Q C 0.016 176.194 176.000 0.296 0.000 1.401 57 Q CA 0.795 56.732 55.803 0.223 0.000 0.943 57 Q CB -1.713 27.142 28.738 0.195 0.000 1.177 57 Q HN 0.398 nan 8.270 nan 0.000 0.394 58 I N 1.175 121.925 120.570 0.300 0.000 2.471 58 I HA 0.049 4.221 4.170 0.003 0.000 0.286 58 I C 1.283 177.618 176.117 0.362 0.000 1.079 58 I CA 0.051 61.527 61.300 0.294 0.000 1.398 58 I CB 0.506 38.644 38.000 0.230 0.000 1.403 58 I HN 0.162 nan 8.210 nan 0.000 0.530 59 N N 4.040 122.985 118.700 0.407 0.000 2.514 59 N HA 0.011 4.753 4.740 0.003 0.000 0.277 59 N C 0.996 176.715 175.510 0.348 0.000 1.126 59 N CA -0.078 53.192 53.050 0.368 0.000 0.978 59 N CB 1.300 39.977 38.487 0.315 0.000 1.106 59 N HN 0.706 nan 8.380 nan 0.000 0.461 60 S N 3.709 119.561 115.700 0.253 0.000 2.515 60 S HA 0.021 4.493 4.470 0.003 0.000 0.231 60 S C 1.584 176.149 174.600 -0.059 0.000 0.987 60 S CA 0.154 58.441 58.200 0.145 0.000 0.936 60 S CB 0.064 63.398 63.200 0.223 0.000 0.766 60 S HN 0.544 nan 8.310 nan 0.000 0.528 61 R N -0.027 120.348 120.500 -0.207 0.000 2.115 61 R HA -0.007 4.335 4.340 0.003 0.000 0.230 61 R C 1.028 176.836 176.300 -0.820 0.000 1.111 61 R CA 1.605 57.349 56.100 -0.593 0.000 0.976 61 R CB -0.212 29.583 30.300 -0.842 0.000 0.870 61 R HN 0.710 nan 8.270 nan 0.000 0.445 62 W N -2.927 118.177 121.300 -0.328 0.000 3.231 62 W HA 0.122 4.784 4.660 0.003 0.000 0.234 62 W C 1.445 177.558 176.519 -0.677 0.000 1.099 62 W CA -0.838 56.098 57.345 -0.682 0.000 1.467 62 W CB -0.449 28.205 29.460 -1.343 0.000 0.800 62 W HN -0.016 nan 8.180 nan 0.000 0.739 63 W N 0.412 121.853 121.300 0.236 0.000 2.683 63 W HA 0.245 4.907 4.660 0.004 0.000 0.267 63 W C 0.941 177.505 176.519 0.074 0.000 1.243 63 W CA 0.146 57.578 57.345 0.145 0.000 1.380 63 W CB -0.330 29.213 29.460 0.139 0.000 1.063 63 W HN -0.290 nan 8.180 nan 0.000 0.599 64 c N -0.509 118.217 118.600 0.210 0.000 3.154 64 c HA 0.678 5.250 4.570 0.003 0.000 0.312 64 c C -0.592 173.502 174.090 0.005 0.000 1.349 64 c CA -1.343 55.035 56.329 0.082 0.000 1.518 64 c CB 1.042 43.564 42.510 0.019 0.000 1.934 64 c HN 0.169 nan 8.230 nan 0.000 0.462 65 N N 0.831 119.510 118.700 -0.035 0.000 2.424 65 N HA 0.455 5.197 4.740 0.003 0.000 0.271 65 N C -0.001 175.459 175.510 -0.082 0.000 0.985 65 N CA -0.112 52.910 53.050 -0.046 0.000 0.921 65 N CB 1.058 39.527 38.487 -0.029 0.000 1.149 65 N HN 0.857 nan 8.380 nan 0.000 0.492 66 D N 2.201 122.566 120.400 -0.058 0.000 2.469 66 D HA 0.187 4.829 4.640 0.003 0.000 0.213 66 D C 1.092 177.391 176.300 -0.002 0.000 1.135 66 D CA 0.231 54.205 54.000 -0.044 0.000 0.834 66 D CB -0.384 40.432 40.800 0.027 0.000 1.009 66 D HN 0.694 nan 8.370 nan 0.000 0.507 67 G N 2.176 110.969 108.800 -0.011 0.000 2.196 67 G HA2 -0.389 3.572 3.960 0.003 0.000 0.268 67 G HA3 -0.389 3.572 3.960 0.003 0.000 0.268 67 G C 0.934 175.834 174.900 -0.001 0.000 0.975 67 G CA 0.649 45.744 45.100 -0.007 0.000 0.648 67 G HN 0.638 nan 8.290 nan 0.000 0.538 68 R N -0.884 119.621 120.500 0.009 0.000 2.590 68 R HA 0.315 4.657 4.340 0.003 0.000 0.410 68 R C -0.438 175.860 176.300 -0.003 0.000 1.010 68 R CA 0.263 56.368 56.100 0.008 0.000 1.155 68 R CB 0.090 30.405 30.300 0.025 0.000 1.455 68 R HN 0.179 nan 8.270 nan 0.000 0.567 69 T N 3.610 118.153 114.554 -0.018 0.000 3.042 69 T HA 0.321 4.673 4.350 0.003 0.000 0.356 69 T C -2.655 172.002 174.700 -0.073 0.000 1.233 69 T CA -1.533 60.538 62.100 -0.048 0.000 1.038 69 T CB 1.596 70.430 68.868 -0.057 0.000 1.089 69 T HN 0.030 nan 8.240 nan 0.000 0.531 70 P HA 0.212 nan 4.420 nan 0.000 0.260 70 P C 0.978 178.224 177.300 -0.091 0.000 1.185 70 P CA 0.748 63.809 63.100 -0.065 0.000 0.763 70 P CB 0.084 31.753 31.700 -0.051 0.000 0.776 71 G N 2.231 110.981 108.800 -0.084 0.000 2.272 71 G HA2 -0.186 3.776 3.960 0.003 0.000 0.280 71 G HA3 -0.186 3.776 3.960 0.003 0.000 0.280 71 G C 0.326 175.135 174.900 -0.151 0.000 1.067 71 G CA 0.206 45.248 45.100 -0.096 0.000 0.902 71 G HN 0.721 nan 8.290 nan 0.000 0.500 72 S N -1.375 114.228 115.700 -0.161 0.000 2.719 72 S HA 0.791 5.263 4.470 0.003 0.000 0.285 72 S C 1.090 175.598 174.600 -0.155 0.000 1.137 72 S CA -0.493 57.565 58.200 -0.237 0.000 1.012 72 S CB 1.652 64.719 63.200 -0.221 0.000 1.134 72 S HN 0.321 nan 8.310 nan 0.000 0.544 73 R N -0.274 120.137 120.500 -0.149 0.000 2.446 73 R HA 0.278 4.620 4.340 0.003 0.000 0.254 73 R C -0.263 176.025 176.300 -0.021 0.000 0.918 73 R CA -0.032 56.043 56.100 -0.043 0.000 1.069 73 R CB -0.341 29.997 30.300 0.064 0.000 1.194 73 R HN 0.726 nan 8.270 nan 0.000 0.534 74 N N 1.602 120.292 118.700 -0.017 0.000 2.699 74 N HA -0.176 4.566 4.740 0.003 0.000 0.256 74 N C 0.352 175.902 175.510 0.067 0.000 0.993 74 N CA 0.155 53.224 53.050 0.032 0.000 0.759 74 N CB -0.546 37.952 38.487 0.018 0.000 0.906 74 N HN 0.102 nan 8.380 nan 0.000 0.541 75 L N -1.091 120.182 121.223 0.084 0.000 2.376 75 L HA 0.029 4.371 4.340 0.003 0.000 0.219 75 L C 2.015 179.036 176.870 0.252 0.000 1.133 75 L CA 0.870 55.795 54.840 0.141 0.000 0.816 75 L CB -0.701 41.388 42.059 0.051 0.000 0.933 75 L HN 0.575 nan 8.230 nan 0.000 0.449 76 c N -0.927 117.846 118.600 0.288 0.000 2.697 76 c HA 0.149 4.721 4.570 0.003 0.000 0.267 76 c C 1.405 175.567 174.090 0.120 0.000 1.278 76 c CA -0.392 56.065 56.329 0.213 0.000 1.708 76 c CB -1.672 40.966 42.510 0.213 0.000 1.860 76 c HN 0.728 nan 8.230 nan 0.000 0.589 77 N N 0.676 119.437 118.700 0.100 0.000 2.727 77 N HA -0.194 4.547 4.740 0.003 0.000 0.251 77 N C -0.721 174.814 175.510 0.042 0.000 1.040 77 N CA 0.268 53.353 53.050 0.058 0.000 0.712 77 N CB -0.771 37.746 38.487 0.051 0.000 0.912 77 N HN 0.618 nan 8.380 nan 0.000 0.545 78 I N 0.579 121.172 120.570 0.039 0.000 2.752 78 I HA 0.427 4.599 4.170 0.003 0.000 0.295 78 I C -2.402 173.706 176.117 -0.015 0.000 1.219 78 I CA -2.005 59.304 61.300 0.015 0.000 1.030 78 I CB 2.460 40.473 38.000 0.023 0.000 1.259 78 I HN -0.090 nan 8.210 nan 0.000 0.423 79 P HA 0.112 nan 4.420 nan 0.000 0.275 79 P C 0.583 177.801 177.300 -0.137 0.000 1.227 79 P CA -0.137 62.918 63.100 -0.074 0.000 0.781 79 P CB 1.010 32.675 31.700 -0.058 0.000 0.906 80 c N 1.812 120.257 118.600 -0.258 0.000 2.410 80 c HA -0.134 4.438 4.570 0.003 0.000 0.281 80 c C 2.932 176.760 174.090 -0.437 0.000 1.318 80 c CA 1.852 57.869 56.329 -0.520 0.000 1.776 80 c CB -1.892 39.928 42.510 -1.149 0.000 1.942 80 c HN 0.705 nan 8.230 nan 0.000 0.508 81 S N 1.761 117.309 115.700 -0.254 0.000 2.419 81 S HA -0.088 4.384 4.470 0.003 0.000 0.233 81 S C 1.941 176.513 174.600 -0.047 0.000 1.016 81 S CA 1.245 59.383 58.200 -0.104 0.000 0.974 81 S CB -0.505 62.665 63.200 -0.051 0.000 0.786 81 S HN 0.649 nan 8.310 nan 0.000 0.492 82 A N 1.799 124.587 122.820 -0.054 0.000 2.070 82 A HA 0.177 4.499 4.320 0.003 0.000 0.220 82 A C 2.129 179.710 177.584 -0.005 0.000 1.159 82 A CA 1.095 53.119 52.037 -0.021 0.000 0.656 82 A CB -0.766 18.221 19.000 -0.021 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 L N -0.976 120.241 121.223 -0.009 0.000 2.552 83 L HA 0.057 4.399 4.340 0.003 0.000 0.227 83 L C 1.357 178.275 176.870 0.081 0.000 1.146 83 L CA 0.249 55.112 54.840 0.038 0.000 0.858 83 L CB -0.211 41.889 42.059 0.068 0.000 0.969 83 L HN 0.334 nan 8.230 nan 0.000 0.451 84 L N -1.420 119.851 121.223 0.080 0.000 2.628 84 L HA 0.140 4.482 4.340 0.003 0.000 0.229 84 L C 1.301 178.218 176.870 0.078 0.000 1.137 84 L CA -0.213 54.690 54.840 0.104 0.000 0.909 84 L CB 0.136 42.269 42.059 0.124 0.000 1.137 84 L HN 0.071 nan 8.230 nan 0.000 0.470 85 S N -0.816 114.920 115.700 0.060 0.000 2.589 85 S HA 0.063 4.534 4.470 0.003 0.000 0.265 85 S C 1.479 176.126 174.600 0.078 0.000 1.342 85 S CA -0.215 58.017 58.200 0.054 0.000 1.005 85 S CB 1.320 64.543 63.200 0.038 0.000 0.909 85 S HN 0.194 nan 8.310 nan 0.000 0.555 86 S N 1.017 116.754 115.700 0.061 0.000 2.428 86 S HA -0.008 4.464 4.470 0.003 0.000 0.230 86 S C 0.400 175.078 174.600 0.131 0.000 1.014 86 S CA 0.474 58.711 58.200 0.063 0.000 0.957 86 S CB -0.239 62.958 63.200 -0.005 0.000 0.784 86 S HN 0.814 nan 8.310 nan 0.000 0.499 87 D N 1.841 122.297 120.400 0.094 0.000 2.336 87 D HA 0.090 4.732 4.640 0.003 0.000 0.249 87 D C 0.994 177.325 176.300 0.052 0.000 1.213 87 D CA -0.400 53.657 54.000 0.095 0.000 0.870 87 D CB 0.387 41.225 40.800 0.063 0.000 1.076 87 D HN 0.355 nan 8.370 nan 0.000 0.483 88 I N 0.903 121.479 120.570 0.011 0.000 3.646 88 I HA -0.021 4.151 4.170 0.003 0.000 0.301 88 I C 1.189 177.133 176.117 -0.288 0.000 1.276 88 I CA -0.165 61.050 61.300 -0.141 0.000 1.254 88 I CB -0.281 37.564 38.000 -0.258 0.000 1.020 88 I HN 0.091 nan 8.210 nan 0.000 0.473 89 T N 2.001 116.424 114.554 -0.219 0.000 2.635 89 T HA -0.243 4.109 4.350 0.003 0.000 0.267 89 T C 2.172 176.786 174.700 -0.145 0.000 1.040 89 T CA 2.233 64.220 62.100 -0.189 0.000 1.156 89 T CB -0.285 68.607 68.868 0.040 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.430 90 A N 1.031 123.803 122.820 -0.080 0.000 1.908 90 A HA -0.112 4.210 4.320 0.003 0.000 0.218 90 A C 2.648 180.190 177.584 -0.070 0.000 1.181 90 A CA 2.116 54.121 52.037 -0.054 0.000 0.627 90 A CB -0.936 18.050 19.000 -0.023 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.445 91 S N -0.639 115.008 115.700 -0.088 0.000 2.356 91 S HA -0.118 4.354 4.470 0.003 0.000 0.223 91 S C 1.916 176.426 174.600 -0.149 0.000 1.032 91 S CA 1.408 59.558 58.200 -0.084 0.000 1.005 91 S CB -0.412 62.740 63.200 -0.079 0.000 0.867 91 S HN 0.340 nan 8.310 nan 0.000 0.449 92 V N 2.857 122.617 119.914 -0.256 0.000 2.343 92 V HA -0.155 3.967 4.120 0.003 0.000 0.247 92 V C 2.125 178.044 176.094 -0.292 0.000 1.051 92 V CA 1.516 63.604 62.300 -0.352 0.000 1.036 92 V CB -0.737 30.784 31.823 -0.504 0.000 0.654 92 V HN 0.416 nan 8.190 nan 0.000 0.451 93 N N -0.673 117.905 118.700 -0.204 0.000 2.188 93 N HA -0.164 4.578 4.740 0.003 0.000 0.184 93 N C 1.848 177.294 175.510 -0.107 0.000 1.018 93 N CA 1.718 54.680 53.050 -0.146 0.000 0.858 93 N CB -0.759 37.679 38.487 -0.082 0.000 0.989 93 N HN 0.553 nan 8.380 nan 0.000 0.426 94 c N 0.871 119.423 118.600 -0.079 0.000 2.466 94 c HA 0.176 4.747 4.570 0.003 0.000 0.278 94 c C 2.752 176.780 174.090 -0.102 0.000 1.288 94 c CA 0.951 57.249 56.329 -0.052 0.000 1.722 94 c CB -1.195 41.314 42.510 -0.002 0.000 2.017 94 c HN 0.459 nan 8.230 nan 0.000 0.488 95 A N 0.296 123.076 122.820 -0.067 0.000 1.940 95 A HA -0.195 4.127 4.320 0.003 0.000 0.219 95 A C 2.197 179.814 177.584 0.055 0.000 1.176 95 A CA 1.844 53.924 52.037 0.071 0.000 0.631 95 A CB -0.580 18.466 19.000 0.077 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.252 120.071 120.400 -0.129 0.000 2.097 96 K HA -0.130 4.192 4.320 0.003 0.000 0.206 96 K C 2.027 178.681 176.600 0.090 0.000 1.049 96 K CA 1.620 57.833 56.287 -0.124 0.000 0.933 96 K CB -0.137 32.107 32.500 -0.428 0.000 0.717 96 K HN 0.464 nan 8.250 nan 0.000 0.442 97 K N 0.642 121.039 120.400 -0.004 0.000 2.062 97 K HA -0.046 4.275 4.320 0.003 0.000 0.205 97 K C 2.080 178.624 176.600 -0.092 0.000 1.051 97 K CA 1.064 57.357 56.287 0.010 0.000 0.941 97 K CB -0.087 32.431 32.500 0.030 0.000 0.719 97 K HN 0.065 nan 8.250 nan 0.000 0.440 98 I N 0.695 121.063 120.570 -0.336 0.000 2.208 98 I HA -0.273 3.899 4.170 0.003 0.000 0.245 98 I C 2.170 178.150 176.117 -0.228 0.000 1.097 98 I CA 1.055 61.983 61.300 -0.620 0.000 1.363 98 I CB -0.185 37.262 38.000 -0.921 0.000 1.051 98 I HN -0.057 nan 8.210 nan 0.000 0.413 99 V N -0.053 119.862 119.914 0.001 0.000 2.626 99 V HA -0.212 3.910 4.120 0.003 0.000 0.252 99 V C 2.343 178.508 176.094 0.119 0.000 1.067 99 V CA 1.917 64.288 62.300 0.118 0.000 1.081 99 V CB -0.169 31.886 31.823 0.387 0.000 0.686 99 V HN 0.381 nan 8.190 nan 0.000 0.468 100 S N -0.978 114.799 115.700 0.128 0.000 2.436 100 S HA -0.093 4.379 4.470 0.003 0.000 0.228 100 S C 1.083 175.720 174.600 0.062 0.000 1.014 100 S CA 0.427 58.687 58.200 0.101 0.000 0.950 100 S CB -0.250 63.027 63.200 0.128 0.000 0.784 100 S HN 0.674 nan 8.310 nan 0.000 0.504 101 D N 1.058 121.490 120.400 0.053 0.000 2.597 101 D HA 0.361 5.003 4.640 0.003 0.000 0.228 101 D C 1.302 177.616 176.300 0.023 0.000 1.120 101 D CA 0.617 54.655 54.000 0.064 0.000 1.083 101 D CB -0.770 40.127 40.800 0.162 0.000 1.116 101 D HN 0.243 nan 8.370 nan 0.000 0.487 102 G N 3.386 112.197 108.800 0.019 0.000 4.982 102 G HA2 -0.562 3.400 3.960 0.003 0.000 0.351 102 G HA3 -0.562 3.400 3.960 0.003 0.000 0.351 102 G C 1.536 176.440 174.900 0.007 0.000 1.462 102 G CA 0.536 45.641 45.100 0.008 0.000 1.248 102 G HN 0.519 nan 8.290 nan 0.000 0.842 103 N N 3.027 121.717 118.700 -0.016 0.000 2.471 103 N HA 0.022 4.763 4.740 0.003 0.000 0.198 103 N C 1.888 177.383 175.510 -0.025 0.000 1.016 103 N CA 2.538 55.570 53.050 -0.030 0.000 0.915 103 N CB -0.803 37.637 38.487 -0.077 0.000 0.948 103 N HN 1.979 nan 8.380 nan 0.000 0.453 104 G N -0.074 108.728 108.800 0.003 0.000 2.566 104 G HA2 -0.359 3.603 3.960 0.003 0.000 0.280 104 G HA3 -0.359 3.603 3.960 0.003 0.000 0.280 104 G C 0.545 175.287 174.900 -0.262 0.000 1.225 104 G CA 0.400 45.517 45.100 0.029 0.000 0.966 104 G HN 0.295 nan 8.290 nan 0.000 0.560 105 M N 1.515 120.725 119.600 -0.650 0.000 2.453 105 M HA 0.152 4.633 4.480 0.003 0.000 0.239 105 M C 1.674 177.776 176.300 -0.328 0.000 1.151 105 M CA -0.067 54.736 55.300 -0.828 0.000 0.989 105 M CB -0.021 31.295 32.600 -2.139 0.000 1.548 105 M HN 0.429 nan 8.290 nan 0.000 0.479 106 N N 1.244 119.875 118.700 -0.115 0.000 2.519 106 N HA -0.050 4.692 4.740 0.003 0.000 0.186 106 N C 1.607 177.097 175.510 -0.034 0.000 1.062 106 N CA 0.817 53.917 53.050 0.084 0.000 0.910 106 N CB -0.005 38.536 38.487 0.090 0.000 0.958 106 N HN 0.370 nan 8.380 nan 0.000 0.445 107 A N -0.038 122.618 122.820 -0.273 0.000 2.019 107 A HA -0.097 4.224 4.320 0.003 0.000 0.219 107 A C 0.521 177.826 177.584 -0.465 0.000 1.164 107 A CA 0.564 52.303 52.037 -0.497 0.000 0.644 107 A CB -0.198 18.199 19.000 -1.005 0.000 0.805 107 A HN 0.266 nan 8.150 nan 0.000 0.449 108 W N -0.221 121.079 121.300 0.000 0.000 2.288 108 W HA 0.390 5.051 4.660 0.003 0.000 0.325 108 W C 0.998 177.595 176.519 0.131 0.000 1.019 108 W CA -0.906 56.472 57.345 0.055 0.000 1.403 108 W CB 0.935 30.407 29.460 0.020 0.000 1.226 108 W HN 0.024 nan 8.180 nan 0.000 0.391 109 V N 4.566 124.615 119.914 0.225 0.000 2.490 109 V HA -0.275 3.847 4.120 0.003 0.000 0.250 109 V C 2.008 178.180 176.094 0.129 0.000 1.061 109 V CA 2.897 65.287 62.300 0.150 0.000 1.064 109 V CB -0.256 31.617 31.823 0.083 0.000 0.670 109 V HN 0.567 nan 8.190 nan 0.000 0.461 110 A N -0.918 122.000 122.820 0.163 0.000 1.933 110 A HA -0.255 4.067 4.320 0.003 0.000 0.218 110 A C 1.932 179.546 177.584 0.051 0.000 1.175 110 A CA 1.895 53.982 52.037 0.083 0.000 0.628 110 A CB -1.041 18.047 19.000 0.147 0.000 0.814 110 A HN 0.878 nan 8.150 nan 0.000 0.444 111 W N 0.885 122.193 121.300 0.014 0.000 2.354 111 W HA -0.212 4.449 4.660 0.001 0.000 0.315 111 W C 2.403 178.889 176.519 -0.055 0.000 1.206 111 W CA 2.131 59.448 57.345 -0.046 0.000 1.290 111 W CB -0.321 29.114 29.460 -0.042 0.000 1.152 111 W HN 0.319 nan 8.180 nan 0.000 0.489 112 R N 0.375 120.867 120.500 -0.013 0.000 2.105 112 R HA -0.215 4.127 4.340 0.003 0.000 0.239 112 R C 1.752 177.864 176.300 -0.313 0.000 1.135 112 R CA 2.136 58.082 56.100 -0.257 0.000 0.967 112 R CB -0.658 29.687 30.300 0.075 0.000 0.861 112 R HN 0.173 nan 8.270 nan 0.000 0.442 113 N N -0.298 118.274 118.700 -0.214 0.000 2.368 113 N HA -0.020 4.722 4.740 0.003 0.000 0.176 113 N C 1.238 176.570 175.510 -0.298 0.000 1.021 113 N CA 0.800 53.722 53.050 -0.213 0.000 0.888 113 N CB 0.141 38.536 38.487 -0.153 0.000 0.995 113 N HN 0.166 nan 8.380 nan 0.000 0.437 114 R N -0.870 119.391 120.500 -0.398 0.000 2.373 114 R HA 0.312 4.654 4.340 0.003 0.000 0.221 114 R C 1.012 177.087 176.300 -0.374 0.000 0.893 114 R CA 0.127 55.920 56.100 -0.513 0.000 1.049 114 R CB 0.083 29.723 30.300 -1.100 0.000 1.119 114 R HN 0.247 nan 8.270 nan 0.000 0.535 115 c N -0.236 118.093 118.600 -0.452 0.000 2.485 115 c HA 0.236 4.807 4.570 0.003 0.000 0.445 115 c C 1.084 174.863 174.090 -0.519 0.000 1.404 115 c CA -0.581 55.517 56.329 -0.386 0.000 2.577 115 c CB 0.125 42.419 42.510 -0.360 0.000 2.780 115 c HN 0.227 nan 8.230 nan 0.000 0.574 116 K N 1.413 121.150 120.400 -1.104 0.000 2.504 116 K HA 0.264 4.586 4.320 0.003 0.000 0.278 116 K C 1.198 177.583 176.600 -0.359 0.000 1.025 116 K CA 1.401 57.141 56.287 -0.912 0.000 1.093 116 K CB -0.286 31.467 32.500 -1.245 0.000 0.873 116 K HN 0.749 nan 8.250 nan 0.000 0.483 117 G N 2.411 111.120 108.800 -0.151 0.000 2.245 117 G HA2 -0.348 3.614 3.960 0.003 0.000 0.264 117 G HA3 -0.348 3.614 3.960 0.003 0.000 0.264 117 G C 0.304 175.182 174.900 -0.036 0.000 0.985 117 G CA 0.797 45.856 45.100 -0.068 0.000 0.625 117 G HN 0.926 nan 8.290 nan 0.000 0.536 118 T N -1.824 112.710 114.554 -0.034 0.000 2.810 118 T HA 0.498 4.850 4.350 0.003 0.000 0.277 118 T C 0.053 174.794 174.700 0.068 0.000 0.973 118 T CA 0.354 62.464 62.100 0.017 0.000 0.949 118 T CB 1.608 70.500 68.868 0.040 0.000 1.075 118 T HN 0.161 nan 8.240 nan 0.000 0.537 119 D N 0.835 121.281 120.400 0.077 0.000 2.435 119 D HA 0.137 4.779 4.640 0.003 0.000 0.230 119 D C 1.455 177.849 176.300 0.156 0.000 1.215 119 D CA -0.510 53.541 54.000 0.085 0.000 0.947 119 D CB -0.035 40.790 40.800 0.042 0.000 1.048 119 D HN 0.501 nan 8.370 nan 0.000 0.512 120 V N 1.600 121.642 119.914 0.213 0.000 2.970 120 V HA -0.145 3.977 4.120 0.003 0.000 0.260 120 V C 1.788 178.084 176.094 0.336 0.000 1.100 120 V CA 0.985 63.503 62.300 0.363 0.000 1.122 120 V CB -0.738 31.276 31.823 0.318 0.000 0.721 120 V HN 0.278 nan 8.190 nan 0.000 0.483 121 Q N 1.197 121.111 119.800 0.189 0.000 2.364 121 Q HA 0.097 4.439 4.340 0.003 0.000 0.209 121 Q C 2.359 178.411 176.000 0.087 0.000 0.977 121 Q CA 1.654 57.541 55.803 0.139 0.000 0.885 121 Q CB -0.634 28.157 28.738 0.088 0.000 0.941 121 Q HN 0.784 nan 8.270 nan 0.000 0.464 122 A N -0.447 122.382 122.820 0.015 0.000 1.978 122 A HA -0.188 4.134 4.320 0.003 0.000 0.220 122 A C 1.316 178.762 177.584 -0.230 0.000 1.170 122 A CA 1.181 53.121 52.037 -0.162 0.000 0.636 122 A CB -0.881 17.933 19.000 -0.311 0.000 0.810 122 A HN 0.593 nan 8.150 nan 0.000 0.448 123 W N 0.002 121.353 121.300 0.085 0.000 2.595 123 W HA 0.108 4.769 4.660 0.002 0.000 0.257 123 W C 1.659 178.214 176.519 0.060 0.000 1.267 123 W CA 0.808 58.207 57.345 0.091 0.000 1.300 123 W CB -0.149 29.388 29.460 0.128 0.000 1.120 123 W HN 0.503 nan 8.180 nan 0.000 0.618 124 I N -2.755 117.936 120.570 0.202 0.000 4.154 124 I HA 0.347 4.518 4.170 0.003 0.000 0.334 124 I C 0.716 176.872 176.117 0.065 0.000 1.371 124 I CA -0.476 60.902 61.300 0.130 0.000 1.110 124 I CB -0.239 37.839 38.000 0.130 0.000 1.085 124 I HN -0.343 nan 8.210 nan 0.000 0.398 125 R N 2.062 122.582 120.500 0.035 0.000 2.438 125 R HA 0.420 4.762 4.340 0.003 0.000 0.287 125 R C 1.107 177.407 176.300 0.000 0.000 1.077 125 R CA 0.883 56.988 56.100 0.009 0.000 1.034 125 R CB 0.915 31.207 30.300 -0.014 0.000 0.993 125 R HN 0.506 nan 8.270 nan 0.000 0.459 126 G N 1.392 110.194 108.800 0.003 0.000 2.217 126 G HA2 -0.279 3.682 3.960 0.003 0.000 0.246 126 G HA3 -0.279 3.682 3.960 0.003 0.000 0.246 126 G C 0.116 175.020 174.900 0.007 0.000 0.990 126 G CA -0.124 44.976 45.100 0.000 0.000 0.627 126 G HN 0.627 nan 8.290 nan 0.000 0.522 127 c N 0.559 119.167 118.600 0.014 0.000 2.398 127 c HA 0.763 5.334 4.570 0.003 0.000 0.364 127 c C 0.944 175.043 174.090 0.014 0.000 1.219 127 c CA -0.614 55.724 56.329 0.015 0.000 2.312 127 c CB 1.033 43.556 42.510 0.021 0.000 2.428 127 c HN 0.473 nan 8.230 nan 0.000 0.564 128 R N 1.926 122.433 120.500 0.011 0.000 2.346 128 R HA 0.585 4.926 4.340 0.003 0.000 0.309 128 R C -0.620 175.686 176.300 0.011 0.000 1.119 128 R CA 0.002 56.108 56.100 0.011 0.000 1.112 128 R CB 0.215 30.520 30.300 0.007 0.000 1.132 128 R HN 0.638 nan 8.270 nan 0.000 0.538 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.342 4.340 0.003 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502