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 1lys_1_B 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 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 1 K CB 0.000 32.375 32.500 -0.209 0.000 1.064 2 V N 4.835 124.755 119.914 0.010 0.000 2.334 2 V HA 0.438 4.556 4.120 -0.003 0.000 0.281 2 V C -0.462 175.681 176.094 0.083 0.000 1.016 2 V CA -0.604 61.772 62.300 0.126 0.000 0.832 2 V CB 0.609 32.495 31.823 0.106 0.000 0.999 2 V HN 0.577 nan 8.190 nan 0.000 0.439 3 F N 2.649 122.614 119.950 0.026 0.000 2.410 3 F HA 0.556 5.078 4.527 -0.008 0.000 0.334 3 F C 1.310 177.010 175.800 -0.166 0.000 1.134 3 F CA 0.563 58.506 58.000 -0.095 0.000 1.227 3 F CB 0.867 39.751 39.000 -0.195 0.000 1.194 3 F HN 0.537 nan 8.300 nan 0.000 0.571 4 G N 1.829 110.636 108.800 0.013 0.000 2.507 4 G HA2 0.213 4.171 3.960 -0.003 0.000 0.271 4 G HA3 0.213 4.171 3.960 -0.003 0.000 0.271 4 G C 0.785 175.512 174.900 -0.288 0.000 1.189 4 G CA -0.589 44.473 45.100 -0.064 0.000 0.859 4 G HN 0.787 nan 8.290 nan 0.000 0.542 5 R N 0.025 120.356 120.500 -0.282 0.000 2.097 5 R HA -0.166 4.172 4.340 -0.003 0.000 0.236 5 R C 2.224 178.433 176.300 -0.151 0.000 1.135 5 R CA 2.357 58.279 56.100 -0.296 0.000 0.934 5 R CB -0.682 29.701 30.300 0.139 0.000 0.846 5 R HN 0.522 nan 8.270 nan 0.000 0.431 6 c N 0.477 119.052 118.600 -0.042 0.000 2.448 6 c HA 0.021 4.589 4.570 -0.003 0.000 0.280 6 c C 2.469 176.551 174.090 -0.013 0.000 1.398 6 c CA 0.487 56.810 56.329 -0.010 0.000 1.774 6 c CB -0.705 41.812 42.510 0.012 0.000 1.888 6 c HN 0.655 nan 8.230 nan 0.000 0.519 7 E N 0.652 120.849 120.200 -0.004 0.000 2.072 7 E HA -0.148 4.201 4.350 -0.003 0.000 0.191 7 E C 2.182 178.845 176.600 0.104 0.000 0.985 7 E CA 0.746 57.189 56.400 0.072 0.000 0.801 7 E CB -0.150 29.613 29.700 0.105 0.000 0.750 7 E HN 0.587 nan 8.360 nan 0.000 0.452 8 L N 0.469 121.678 121.223 -0.023 0.000 2.056 8 L HA -0.124 4.214 4.340 -0.003 0.000 0.207 8 L C 2.532 179.284 176.870 -0.196 0.000 1.078 8 L CA 1.353 56.005 54.840 -0.313 0.000 0.749 8 L CB -0.565 41.146 42.059 -0.580 0.000 0.901 8 L HN 0.240 nan 8.230 nan 0.000 0.433 9 A N -0.062 122.691 122.820 -0.112 0.000 1.917 9 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 9 A C 2.430 179.998 177.584 -0.027 0.000 1.182 9 A CA 1.971 53.986 52.037 -0.036 0.000 0.633 9 A CB -0.772 18.238 19.000 0.017 0.000 0.819 9 A HN 0.551 nan 8.150 nan 0.000 0.448 10 A N -0.436 122.374 122.820 -0.016 0.000 1.898 10 A HA 0.199 4.517 4.320 -0.003 0.000 0.216 10 A C 2.496 180.070 177.584 -0.017 0.000 1.181 10 A CA 2.071 54.103 52.037 -0.007 0.000 0.620 10 A CB -0.947 18.058 19.000 0.007 0.000 0.819 10 A HN 1.071 nan 8.150 nan 0.000 0.442 11 A N -0.867 121.949 122.820 -0.006 0.000 1.929 11 A HA -0.003 4.315 4.320 -0.003 0.000 0.216 11 A C 2.233 179.832 177.584 0.024 0.000 1.176 11 A CA 1.593 53.645 52.037 0.026 0.000 0.628 11 A CB -0.462 18.578 19.000 0.066 0.000 0.816 11 A HN 0.506 nan 8.150 nan 0.000 0.444 12 M N -0.946 118.613 119.600 -0.069 0.000 2.175 12 M HA -0.095 4.383 4.480 -0.003 0.000 0.264 12 M C 2.262 178.505 176.300 -0.095 0.000 1.063 12 M CA 1.232 56.463 55.300 -0.115 0.000 1.119 12 M CB -0.150 32.348 32.600 -0.170 0.000 1.377 12 M HN 0.276 nan 8.290 nan 0.000 0.415 13 K N 1.342 121.706 120.400 -0.061 0.000 2.026 13 K HA -0.174 4.145 4.320 -0.003 0.000 0.208 13 K C 1.918 178.480 176.600 -0.065 0.000 1.048 13 K CA 1.679 57.938 56.287 -0.047 0.000 0.929 13 K CB -0.209 32.279 32.500 -0.020 0.000 0.713 13 K HN 0.457 nan 8.250 nan 0.000 0.439 14 R N -0.922 119.521 120.500 -0.094 0.000 2.189 14 R HA -0.065 4.273 4.340 -0.003 0.000 0.223 14 R C 1.300 177.469 176.300 -0.219 0.000 1.092 14 R CA 1.109 57.115 56.100 -0.156 0.000 0.989 14 R CB -0.515 29.662 30.300 -0.205 0.000 0.876 14 R HN 0.232 nan 8.270 nan 0.000 0.457 15 H N 0.496 119.494 119.070 -0.119 0.000 2.536 15 H HA 0.143 4.701 4.556 0.003 0.000 0.276 15 H C 0.806 176.023 175.328 -0.186 0.000 1.019 15 H CA 0.713 56.669 56.048 -0.153 0.000 1.159 15 H CB 0.571 30.216 29.762 -0.195 0.000 1.373 15 H HN 0.631 nan 8.280 nan 0.000 0.584 16 G N 1.039 109.798 108.800 -0.069 0.000 2.147 16 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.244 16 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.244 16 G C 1.001 175.824 174.900 -0.127 0.000 1.005 16 G CA 0.346 45.407 45.100 -0.064 0.000 0.713 16 G HN 0.323 nan 8.290 nan 0.000 0.515 17 L N 1.623 122.694 121.223 -0.254 0.000 2.341 17 L HA 0.187 4.526 4.340 -0.003 0.000 0.214 17 L C 1.564 178.347 176.870 -0.146 0.000 1.115 17 L CA 1.127 55.675 54.840 -0.486 0.000 0.820 17 L CB -0.429 41.103 42.059 -0.879 0.000 0.944 17 L HN 0.571 nan 8.230 nan 0.000 0.452 18 D N -0.034 120.354 120.400 -0.019 0.000 2.518 18 D HA -0.181 4.457 4.640 -0.003 0.000 0.270 18 D C 0.200 176.599 176.300 0.165 0.000 1.338 18 D CA 0.374 54.436 54.000 0.103 0.000 0.983 18 D CB -0.292 40.543 40.800 0.058 0.000 1.126 18 D HN 0.212 nan 8.370 nan 0.000 0.543 19 N N 0.291 119.146 118.700 0.257 0.000 2.850 19 N HA -0.256 4.483 4.740 -0.003 0.000 0.249 19 N C -0.928 174.725 175.510 0.237 0.000 1.060 19 N CA 0.285 53.469 53.050 0.223 0.000 0.825 19 N CB -1.797 36.764 38.487 0.122 0.000 1.132 19 N HN 0.630 nan 8.380 nan 0.000 0.564 20 Y N 1.876 122.308 120.300 0.220 0.000 2.605 20 Y HA 0.165 4.712 4.550 -0.005 0.000 0.336 20 Y C 0.814 176.892 175.900 0.297 0.000 1.111 20 Y CA 0.163 58.377 58.100 0.190 0.000 1.422 20 Y CB 0.336 38.858 38.460 0.104 0.000 1.193 20 Y HN 0.088 nan 8.280 nan 0.000 0.526 21 R N 3.947 124.283 120.500 -0.273 0.000 3.641 21 R HA -0.198 4.140 4.340 -0.003 0.000 0.286 21 R C 0.971 177.193 176.300 -0.129 0.000 1.153 21 R CA 0.927 56.929 56.100 -0.163 0.000 0.775 21 R CB -2.265 28.029 30.300 -0.010 0.000 1.215 21 R HN 1.454 nan 8.270 nan 0.000 0.474 22 G N -1.730 107.016 108.800 -0.091 0.000 2.159 22 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.256 22 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.256 22 G C -0.306 174.475 174.900 -0.198 0.000 0.977 22 G CA 0.434 45.438 45.100 -0.161 0.000 0.652 22 G HN 0.349 nan 8.290 nan 0.000 0.531 23 Y N 2.204 122.572 120.300 0.113 0.000 2.385 23 Y HA 0.541 5.088 4.550 -0.005 0.000 0.341 23 Y C 1.146 177.173 175.900 0.210 0.000 0.965 23 Y CA -0.430 57.713 58.100 0.072 0.000 1.180 23 Y CB 1.247 39.626 38.460 -0.134 0.000 1.139 23 Y HN 0.379 nan 8.280 nan 0.000 0.502 24 S N 3.023 118.890 115.700 0.278 0.000 2.579 24 S HA 0.062 4.530 4.470 -0.003 0.000 0.275 24 S C 1.368 176.181 174.600 0.354 0.000 1.345 24 S CA -0.713 57.646 58.200 0.265 0.000 1.031 24 S CB 0.690 64.001 63.200 0.184 0.000 0.892 24 S HN 0.884 nan 8.310 nan 0.000 0.529 25 L N 2.065 123.485 121.223 0.329 0.000 2.054 25 L HA -0.204 4.135 4.340 -0.003 0.000 0.220 25 L C 2.691 179.740 176.870 0.299 0.000 1.081 25 L CA 2.177 57.214 54.840 0.328 0.000 0.780 25 L CB -1.415 40.756 42.059 0.187 0.000 0.893 25 L HN 1.062 nan 8.230 nan 0.000 0.438 26 G N -0.848 108.104 108.800 0.253 0.000 2.450 26 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.220 26 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.220 26 G C 1.353 176.378 174.900 0.208 0.000 1.130 26 G CA 0.762 46.027 45.100 0.276 0.000 0.760 26 G HN 0.419 nan 8.290 nan 0.000 0.557 27 N N 0.180 118.974 118.700 0.156 0.000 2.120 27 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 27 N C 1.983 177.390 175.510 -0.171 0.000 1.024 27 N CA 1.222 54.299 53.050 0.044 0.000 0.852 27 N CB -0.295 38.102 38.487 -0.150 0.000 1.003 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.118 122.360 121.300 -0.096 0.000 2.381 28 W HA -0.030 4.628 4.660 -0.003 0.000 0.301 28 W C 2.369 178.765 176.519 -0.206 0.000 1.205 28 W CA 0.079 57.281 57.345 -0.238 0.000 1.285 28 W CB -0.682 28.648 29.460 -0.216 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.417 119.551 119.914 0.091 0.000 2.358 29 V HA -0.335 3.783 4.120 -0.003 0.000 0.246 29 V C 2.172 178.139 176.094 -0.212 0.000 1.047 29 V CA 1.718 64.038 62.300 0.033 0.000 1.035 29 V CB -1.234 30.670 31.823 0.134 0.000 0.658 29 V HN 0.419 nan 8.190 nan 0.000 0.452 30 c N 0.358 118.673 118.600 -0.476 0.000 2.413 30 c HA -0.135 4.433 4.570 -0.003 0.000 0.276 30 c C 3.079 176.951 174.090 -0.364 0.000 1.248 30 c CA 0.929 56.743 56.329 -0.858 0.000 1.742 30 c CB -1.220 40.949 42.510 -0.569 0.000 2.017 30 c HN 0.590 nan 8.230 nan 0.000 0.481 31 A N 0.396 123.117 122.820 -0.166 0.000 1.858 31 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 31 A C 2.504 179.980 177.584 -0.181 0.000 1.190 31 A CA 2.339 54.300 52.037 -0.127 0.000 0.617 31 A CB -1.316 17.476 19.000 -0.347 0.000 0.827 31 A HN 0.851 nan 8.150 nan 0.000 0.443 32 A N -0.194 122.514 122.820 -0.187 0.000 1.940 32 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 32 A C 2.063 179.481 177.584 -0.277 0.000 1.176 32 A CA 2.522 54.487 52.037 -0.119 0.000 0.631 32 A CB -0.436 18.581 19.000 0.029 0.000 0.814 32 A HN 0.484 nan 8.150 nan 0.000 0.446 33 K N -0.580 119.456 120.400 -0.607 0.000 2.009 33 K HA -0.104 4.214 4.320 -0.003 0.000 0.210 33 K C 1.232 177.312 176.600 -0.867 0.000 1.049 33 K CA 1.943 57.486 56.287 -1.239 0.000 0.929 33 K CB -0.620 30.895 32.500 -1.643 0.000 0.714 33 K HN 0.387 nan 8.250 nan 0.000 0.440 34 F N 0.899 120.639 119.950 -0.351 0.000 2.664 34 F HA 0.177 4.702 4.527 -0.002 0.000 0.296 34 F C 2.043 177.774 175.800 -0.115 0.000 1.125 34 F CA 0.327 58.207 58.000 -0.201 0.000 1.444 34 F CB 0.105 39.010 39.000 -0.159 0.000 1.114 34 F HN 0.053 nan 8.300 nan 0.000 0.576 35 E N -0.065 120.155 120.200 0.032 0.000 2.051 35 E HA -0.095 4.253 4.350 -0.003 0.000 0.189 35 E C 2.065 178.676 176.600 0.019 0.000 0.979 35 E CA 1.756 58.194 56.400 0.063 0.000 0.803 35 E CB -0.304 29.452 29.700 0.092 0.000 0.761 35 E HN 0.383 nan 8.360 nan 0.000 0.451 36 S N -1.325 114.350 115.700 -0.043 0.000 2.687 36 S HA 0.108 4.576 4.470 -0.003 0.000 0.247 36 S C 0.477 175.036 174.600 -0.068 0.000 1.050 36 S CA 0.150 58.338 58.200 -0.020 0.000 1.063 36 S CB 0.011 63.228 63.200 0.029 0.000 1.039 36 S HN 0.292 nan 8.310 nan 0.000 0.580 37 N N 0.780 119.350 118.700 -0.218 0.000 2.735 37 N HA -0.202 4.536 4.740 -0.003 0.000 0.248 37 N C -0.867 174.557 175.510 -0.143 0.000 1.083 37 N CA 0.516 53.380 53.050 -0.310 0.000 0.703 37 N CB -1.190 37.213 38.487 -0.141 0.000 1.005 37 N HN 0.401 nan 8.380 nan 0.000 0.550 38 F N -2.955 116.973 119.950 -0.037 0.000 3.034 38 F HA -0.254 4.274 4.527 0.003 0.000 0.286 38 F C 0.630 176.491 175.800 0.102 0.000 0.804 38 F CA 0.889 58.900 58.000 0.019 0.000 1.161 38 F CB -2.092 36.941 39.000 0.055 0.000 1.317 38 F HN 0.366 nan 8.300 nan 0.000 0.453 39 N N 0.848 119.677 118.700 0.214 0.000 2.439 39 N HA 0.259 4.997 4.740 -0.003 0.000 0.249 39 N C 1.195 176.807 175.510 0.169 0.000 1.003 39 N CA 0.599 53.756 53.050 0.178 0.000 0.942 39 N CB 1.177 39.730 38.487 0.110 0.000 1.115 39 N HN 0.205 nan 8.380 nan 0.000 0.505 40 T N 0.899 115.575 114.554 0.203 0.000 2.929 40 T HA -0.150 4.198 4.350 -0.003 0.000 0.271 40 T C 0.968 175.747 174.700 0.131 0.000 1.085 40 T CA 1.273 63.477 62.100 0.173 0.000 1.125 40 T CB -0.080 68.910 68.868 0.203 0.000 0.874 40 T HN 0.594 nan 8.240 nan 0.000 0.494 41 Q N 0.663 120.530 119.800 0.111 0.000 2.280 41 Q HA 0.510 4.848 4.340 -0.003 0.000 0.201 41 Q C 0.684 176.740 176.000 0.094 0.000 0.890 41 Q CA -0.346 55.517 55.803 0.101 0.000 0.947 41 Q CB 0.305 29.090 28.738 0.078 0.000 1.081 41 Q HN 0.686 nan 8.270 nan 0.000 0.502 42 A N 1.050 123.922 122.820 0.088 0.000 2.520 42 A HA 0.239 4.558 4.320 -0.003 0.000 0.245 42 A C 0.037 177.645 177.584 0.039 0.000 1.072 42 A CA 0.557 52.630 52.037 0.059 0.000 0.761 42 A CB 0.359 19.393 19.000 0.056 0.000 1.004 42 A HN 0.072 nan 8.150 nan 0.000 0.499 43 T N 2.695 117.242 114.554 -0.012 0.000 2.900 43 T HA 0.539 4.887 4.350 -0.003 0.000 0.295 43 T C -0.571 174.063 174.700 -0.110 0.000 1.044 43 T CA -0.747 61.283 62.100 -0.117 0.000 0.995 43 T CB 1.202 69.999 68.868 -0.119 0.000 1.072 43 T HN 0.768 nan 8.240 nan 0.000 0.473 44 N N 1.709 120.310 118.700 -0.165 0.000 2.519 44 N HA 0.214 4.952 4.740 -0.003 0.000 0.291 44 N C -1.159 174.280 175.510 -0.118 0.000 1.107 44 N CA -0.631 52.360 53.050 -0.098 0.000 0.904 44 N CB 1.342 39.800 38.487 -0.049 0.000 1.500 44 N HN 0.258 nan 8.380 nan 0.000 0.510 45 R N 2.315 122.763 120.500 -0.086 0.000 2.357 45 R HA 0.286 4.624 4.340 -0.003 0.000 0.296 45 R C -0.710 175.566 176.300 -0.040 0.000 1.052 45 R CA -0.166 55.892 56.100 -0.070 0.000 0.988 45 R CB 0.153 30.424 30.300 -0.049 0.000 1.025 45 R HN 0.666 nan 8.270 nan 0.000 0.469 46 N N -0.560 118.121 118.700 -0.031 0.000 2.492 46 N HA 0.098 4.836 4.740 -0.003 0.000 0.289 46 N C 1.130 176.634 175.510 -0.010 0.000 1.133 46 N CA -0.264 52.779 53.050 -0.012 0.000 0.961 46 N CB 1.114 39.601 38.487 -0.001 0.000 1.186 46 N HN 0.485 nan 8.380 nan 0.000 0.493 47 T N -2.425 112.127 114.554 -0.004 0.000 2.778 47 T HA -0.253 4.095 4.350 -0.003 0.000 0.269 47 T C 1.032 175.728 174.700 -0.006 0.000 1.050 47 T CA 1.504 63.602 62.100 -0.004 0.000 1.137 47 T CB -0.382 68.486 68.868 0.000 0.000 0.860 47 T HN 0.712 nan 8.240 nan 0.000 0.468 48 D N 1.200 121.597 120.400 -0.006 0.000 2.336 48 D HA 0.206 4.844 4.640 -0.003 0.000 0.229 48 D C 1.624 177.910 176.300 -0.023 0.000 1.061 48 D CA 0.611 54.603 54.000 -0.013 0.000 0.875 48 D CB -0.738 40.056 40.800 -0.010 0.000 0.904 48 D HN 0.653 nan 8.370 nan 0.000 0.525 49 G N 0.096 108.884 108.800 -0.020 0.000 2.195 49 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.246 49 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.246 49 G C 0.395 175.282 174.900 -0.022 0.000 0.984 49 G CA 0.395 45.482 45.100 -0.023 0.000 0.633 49 G HN 0.816 nan 8.290 nan 0.000 0.525 50 S N -0.498 115.189 115.700 -0.022 0.000 2.672 50 S HA 0.814 5.282 4.470 -0.003 0.000 0.276 50 S C -0.056 174.536 174.600 -0.014 0.000 1.207 50 S CA 0.626 58.821 58.200 -0.008 0.000 1.002 50 S CB 2.388 65.583 63.200 -0.009 0.000 0.998 50 S HN 1.705 nan 8.310 nan 0.000 0.542 51 T N -0.312 114.233 114.554 -0.016 0.000 2.909 51 T HA 0.451 4.799 4.350 -0.003 0.000 0.299 51 T C -1.763 172.817 174.700 -0.199 0.000 1.073 51 T CA -0.833 61.169 62.100 -0.164 0.000 0.999 51 T CB 1.457 70.130 68.868 -0.324 0.000 1.098 51 T HN 0.576 nan 8.240 nan 0.000 0.477 52 D N 2.169 122.436 120.400 -0.222 0.000 2.256 52 D HA 0.403 5.041 4.640 -0.003 0.000 0.250 52 D C -0.968 175.178 176.300 -0.257 0.000 1.093 52 D CA 0.349 54.292 54.000 -0.096 0.000 0.882 52 D CB 0.807 41.597 40.800 -0.016 0.000 1.185 52 D HN 0.542 nan 8.370 nan 0.000 0.437 53 Y N 0.015 120.367 120.300 0.088 0.000 2.406 53 Y HA 0.501 5.049 4.550 -0.004 0.000 0.340 53 Y C 0.994 176.942 175.900 0.080 0.000 0.975 53 Y CA -0.464 57.682 58.100 0.076 0.000 1.056 53 Y CB 2.236 40.739 38.460 0.071 0.000 1.210 53 Y HN 0.649 nan 8.280 nan 0.000 0.448 54 G N 1.720 110.651 108.800 0.219 0.000 2.698 54 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.225 54 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.225 54 G C 0.387 175.359 174.900 0.121 0.000 1.345 54 G CA -0.151 45.045 45.100 0.161 0.000 0.871 54 G HN 0.852 nan 8.290 nan 0.000 0.540 55 I N -0.984 119.642 120.570 0.093 0.000 2.614 55 I HA 0.059 4.227 4.170 -0.003 0.000 0.258 55 I C 1.716 177.858 176.117 0.041 0.000 1.189 55 I CA 1.054 62.393 61.300 0.064 0.000 1.462 55 I CB -0.063 37.953 38.000 0.025 0.000 1.092 55 I HN 0.298 nan 8.210 nan 0.000 0.442 56 L N 0.592 121.859 121.223 0.074 0.000 3.014 56 L HA 0.267 4.605 4.340 -0.003 0.000 0.263 56 L C 0.306 177.363 176.870 0.312 0.000 1.207 56 L CA 0.206 55.117 54.840 0.118 0.000 1.017 56 L CB -0.344 41.758 42.059 0.071 0.000 1.360 56 L HN 0.203 nan 8.230 nan 0.000 0.560 57 Q N 0.635 120.566 119.800 0.218 0.000 2.431 57 Q HA -0.222 4.116 4.340 -0.003 0.000 0.344 57 Q C 0.028 176.153 176.000 0.208 0.000 1.384 57 Q CA 0.888 56.810 55.803 0.197 0.000 0.984 57 Q CB -1.563 27.276 28.738 0.169 0.000 1.204 57 Q HN 0.409 nan 8.270 nan 0.000 0.392 58 I N 1.074 121.780 120.570 0.226 0.000 2.474 58 I HA 0.088 4.256 4.170 -0.003 0.000 0.287 58 I C 1.202 177.492 176.117 0.288 0.000 1.048 58 I CA -0.062 61.352 61.300 0.190 0.000 1.383 58 I CB 0.717 38.812 38.000 0.159 0.000 1.412 58 I HN 0.173 nan 8.210 nan 0.000 0.531 59 N N 3.576 122.475 118.700 0.332 0.000 2.499 59 N HA 0.046 4.784 4.740 -0.003 0.000 0.281 59 N C 0.882 176.614 175.510 0.370 0.000 1.098 59 N CA -0.143 53.111 53.050 0.341 0.000 0.979 59 N CB 1.411 40.087 38.487 0.315 0.000 1.121 59 N HN 0.691 nan 8.380 nan 0.000 0.466 60 S N 3.023 118.882 115.700 0.266 0.000 2.522 60 S HA -0.076 4.392 4.470 -0.003 0.000 0.227 60 S C 1.698 176.288 174.600 -0.016 0.000 0.986 60 S CA 0.189 58.491 58.200 0.171 0.000 0.929 60 S CB 0.059 63.390 63.200 0.219 0.000 0.769 60 S HN 0.636 nan 8.310 nan 0.000 0.529 61 R N 0.521 120.956 120.500 -0.107 0.000 2.120 61 R HA 0.014 4.352 4.340 -0.003 0.000 0.234 61 R C 0.974 176.810 176.300 -0.773 0.000 1.123 61 R CA 1.716 57.556 56.100 -0.433 0.000 0.975 61 R CB -0.478 29.547 30.300 -0.458 0.000 0.866 61 R HN 0.671 nan 8.270 nan 0.000 0.446 62 W N -3.597 117.523 121.300 -0.301 0.000 2.942 62 W HA 0.264 4.922 4.660 -0.003 0.000 0.260 62 W C 1.074 177.177 176.519 -0.693 0.000 1.101 62 W CA -0.658 56.288 57.345 -0.665 0.000 1.436 62 W CB -0.114 28.607 29.460 -1.232 0.000 0.883 62 W HN -0.022 nan 8.180 nan 0.000 0.646 63 W N -0.053 121.361 121.300 0.190 0.000 2.915 63 W HA 0.273 4.933 4.660 -0.001 0.000 0.276 63 W C 0.780 177.341 176.519 0.070 0.000 1.215 63 W CA 0.037 57.461 57.345 0.131 0.000 1.514 63 W CB -0.032 29.498 29.460 0.116 0.000 1.017 63 W HN -0.302 nan 8.180 nan 0.000 0.598 64 c N -0.982 117.735 118.600 0.194 0.000 3.236 64 c HA 0.637 5.205 4.570 -0.003 0.000 0.312 64 c C -0.662 173.439 174.090 0.019 0.000 1.374 64 c CA -1.304 55.079 56.329 0.090 0.000 1.455 64 c CB 1.070 43.609 42.510 0.049 0.000 1.834 64 c HN 0.129 nan 8.230 nan 0.000 0.460 65 N N 0.962 119.649 118.700 -0.023 0.000 2.437 65 N HA 0.416 5.154 4.740 -0.003 0.000 0.259 65 N C 0.032 175.502 175.510 -0.066 0.000 0.983 65 N CA -0.145 52.883 53.050 -0.037 0.000 0.937 65 N CB 0.905 39.373 38.487 -0.031 0.000 1.122 65 N HN 0.832 nan 8.380 nan 0.000 0.499 66 D N 2.163 122.536 120.400 -0.045 0.000 2.398 66 D HA 0.193 4.831 4.640 -0.003 0.000 0.210 66 D C 1.197 177.493 176.300 -0.007 0.000 1.094 66 D CA 0.260 54.232 54.000 -0.047 0.000 0.839 66 D CB -0.330 40.490 40.800 0.034 0.000 0.963 66 D HN 0.663 nan 8.370 nan 0.000 0.506 67 G N 1.329 110.123 108.800 -0.011 0.000 2.220 67 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.269 67 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.269 67 G C 0.976 175.876 174.900 0.001 0.000 0.977 67 G CA 0.274 45.369 45.100 -0.008 0.000 0.634 67 G HN 0.402 nan 8.290 nan 0.000 0.539 68 R N 0.515 121.024 120.500 0.016 0.000 2.652 68 R HA 0.292 4.630 4.340 -0.003 0.000 0.372 68 R C -0.263 176.040 176.300 0.005 0.000 1.104 68 R CA 0.491 56.601 56.100 0.017 0.000 1.072 68 R CB 0.573 30.897 30.300 0.040 0.000 1.367 68 R HN 0.346 nan 8.270 nan 0.000 0.577 69 T N 1.260 115.805 114.554 -0.016 0.000 2.900 69 T HA 0.304 4.652 4.350 -0.003 0.000 0.303 69 T C -2.174 172.479 174.700 -0.078 0.000 1.142 69 T CA -1.133 60.942 62.100 -0.042 0.000 1.007 69 T CB 2.788 71.636 68.868 -0.033 0.000 1.156 69 T HN -0.092 nan 8.240 nan 0.000 0.490 70 P HA -0.190 nan 4.420 nan 0.000 0.239 70 P C 0.591 177.834 177.300 -0.096 0.000 1.161 70 P CA 0.862 63.899 63.100 -0.105 0.000 1.095 70 P CB -0.212 31.398 31.700 -0.151 0.000 0.616 71 G N -0.660 108.072 108.800 -0.113 0.000 4.232 71 G HA2 0.394 4.352 3.960 -0.003 0.000 0.304 71 G HA3 0.394 4.352 3.960 -0.003 0.000 0.304 71 G C 0.378 175.178 174.900 -0.166 0.000 1.295 71 G CA -0.029 45.007 45.100 -0.107 0.000 1.398 71 G HN 0.588 nan 8.290 nan 0.000 0.571 72 S N 0.579 116.161 115.700 -0.196 0.000 2.626 72 S HA 0.616 5.084 4.470 -0.003 0.000 0.257 72 S C 0.447 174.893 174.600 -0.257 0.000 1.288 72 S CA -0.462 57.554 58.200 -0.306 0.000 0.980 72 S CB 1.523 64.559 63.200 -0.272 0.000 0.975 72 S HN 0.358 nan 8.310 nan 0.000 0.577 73 R N 0.236 120.543 120.500 -0.322 0.000 2.797 73 R HA 0.511 4.849 4.340 -0.003 0.000 0.251 73 R C -0.120 176.116 176.300 -0.107 0.000 1.107 73 R CA -0.669 55.331 56.100 -0.167 0.000 1.084 73 R CB 0.289 30.540 30.300 -0.082 0.000 1.205 73 R HN 0.893 nan 8.270 nan 0.000 0.515 74 N N 0.964 119.638 118.700 -0.044 0.000 2.664 74 N HA 0.067 4.805 4.740 -0.003 0.000 0.287 74 N C -0.293 175.242 175.510 0.041 0.000 1.869 74 N CA 0.048 53.100 53.050 0.003 0.000 0.832 74 N CB 0.382 38.869 38.487 0.000 0.000 1.293 74 N HN 0.166 nan 8.380 nan 0.000 0.498 75 L N 0.304 121.550 121.223 0.037 0.000 2.265 75 L HA -0.021 4.317 4.340 -0.003 0.000 0.215 75 L C 1.769 178.759 176.870 0.200 0.000 1.117 75 L CA 1.198 56.091 54.840 0.088 0.000 0.782 75 L CB -0.677 41.359 42.059 -0.039 0.000 0.914 75 L HN 0.604 nan 8.230 nan 0.000 0.441 76 c N -0.309 118.443 118.600 0.253 0.000 2.697 76 c HA 0.190 4.759 4.570 -0.003 0.000 0.267 76 c C 0.956 175.111 174.090 0.108 0.000 1.278 76 c CA -0.668 55.779 56.329 0.197 0.000 1.708 76 c CB -1.366 41.277 42.510 0.221 0.000 1.860 76 c HN 0.635 nan 8.230 nan 0.000 0.589 77 N N 0.544 119.294 118.700 0.083 0.000 2.756 77 N HA -0.178 4.561 4.740 -0.003 0.000 0.248 77 N C -0.823 174.706 175.510 0.032 0.000 1.062 77 N CA 0.743 53.821 53.050 0.046 0.000 0.696 77 N CB -0.950 37.561 38.487 0.041 0.000 0.946 77 N HN 0.480 nan 8.380 nan 0.000 0.548 78 I N 0.268 120.857 120.570 0.031 0.000 2.802 78 I HA 0.396 4.564 4.170 -0.003 0.000 0.298 78 I C -2.199 173.910 176.117 -0.012 0.000 1.176 78 I CA -1.963 59.344 61.300 0.011 0.000 1.025 78 I CB 2.378 40.392 38.000 0.023 0.000 1.243 78 I HN -0.174 nan 8.210 nan 0.000 0.424 79 P HA 0.082 nan 4.420 nan 0.000 0.271 79 P C 0.570 177.794 177.300 -0.127 0.000 1.216 79 P CA 0.039 63.097 63.100 -0.070 0.000 0.771 79 P CB 0.645 32.309 31.700 -0.059 0.000 0.864 80 c N 1.844 120.305 118.600 -0.232 0.000 2.410 80 c HA -0.129 4.439 4.570 -0.003 0.000 0.281 80 c C 2.875 176.693 174.090 -0.454 0.000 1.318 80 c CA 1.694 57.743 56.329 -0.467 0.000 1.776 80 c CB -1.895 40.008 42.510 -1.011 0.000 1.942 80 c HN 0.690 nan 8.230 nan 0.000 0.508 81 S N 1.910 117.439 115.700 -0.284 0.000 2.419 81 S HA -0.123 4.346 4.470 -0.003 0.000 0.235 81 S C 1.893 176.450 174.600 -0.072 0.000 1.019 81 S CA 1.291 59.407 58.200 -0.139 0.000 0.982 81 S CB -0.488 62.667 63.200 -0.074 0.000 0.789 81 S HN 0.679 nan 8.310 nan 0.000 0.490 82 A N 1.274 124.053 122.820 -0.068 0.000 2.067 82 A HA 0.186 4.504 4.320 -0.003 0.000 0.219 82 A C 1.945 179.521 177.584 -0.013 0.000 1.158 82 A CA 0.837 52.855 52.037 -0.030 0.000 0.661 82 A CB -0.525 18.459 19.000 -0.027 0.000 0.801 82 A HN 0.449 nan 8.150 nan 0.000 0.452 83 L N -0.682 120.531 121.223 -0.016 0.000 2.478 83 L HA 0.090 4.428 4.340 -0.003 0.000 0.223 83 L C 1.641 178.551 176.870 0.067 0.000 1.140 83 L CA 1.112 55.970 54.840 0.030 0.000 0.842 83 L CB -0.703 41.393 42.059 0.063 0.000 0.953 83 L HN 0.387 nan 8.230 nan 0.000 0.452 84 L N -2.075 119.185 121.223 0.062 0.000 2.700 84 L HA 0.159 4.498 4.340 -0.003 0.000 0.234 84 L C 1.052 177.967 176.870 0.075 0.000 1.156 84 L CA -0.145 54.751 54.840 0.094 0.000 0.946 84 L CB -0.011 42.112 42.059 0.108 0.000 1.216 84 L HN -0.006 nan 8.230 nan 0.000 0.493 85 S N -0.548 115.187 115.700 0.058 0.000 2.576 85 S HA 0.075 4.543 4.470 -0.003 0.000 0.276 85 S C 1.463 176.112 174.600 0.082 0.000 1.339 85 S CA -0.275 57.956 58.200 0.053 0.000 1.039 85 S CB 1.350 64.572 63.200 0.035 0.000 0.902 85 S HN 0.213 nan 8.310 nan 0.000 0.516 86 S N 1.898 117.637 115.700 0.065 0.000 2.442 86 S HA -0.099 4.369 4.470 -0.003 0.000 0.236 86 S C 0.515 175.202 174.600 0.146 0.000 1.007 86 S CA 0.960 59.203 58.200 0.072 0.000 0.965 86 S CB -0.348 62.844 63.200 -0.014 0.000 0.773 86 S HN 0.903 nan 8.310 nan 0.000 0.504 87 D N 1.009 121.476 120.400 0.111 0.000 2.304 87 D HA 0.159 4.797 4.640 -0.003 0.000 0.250 87 D C 0.912 177.272 176.300 0.100 0.000 1.107 87 D CA -0.471 53.605 54.000 0.127 0.000 0.885 87 D CB 0.442 41.285 40.800 0.072 0.000 1.192 87 D HN 0.307 nan 8.370 nan 0.000 0.436 88 I N 0.034 120.642 120.570 0.064 0.000 3.812 88 I HA 0.084 4.252 4.170 -0.003 0.000 0.320 88 I C 0.948 176.920 176.117 -0.241 0.000 1.276 88 I CA -0.464 60.780 61.300 -0.093 0.000 1.164 88 I CB -0.296 37.580 38.000 -0.206 0.000 1.009 88 I HN 0.249 nan 8.210 nan 0.000 0.431 89 T N 2.049 116.471 114.554 -0.219 0.000 2.635 89 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 89 T C 2.168 176.750 174.700 -0.197 0.000 1.040 89 T CA 2.260 64.192 62.100 -0.280 0.000 1.156 89 T CB -0.244 68.577 68.868 -0.078 0.000 0.863 89 T HN 0.641 nan 8.240 nan 0.000 0.430 90 A N 1.120 123.877 122.820 -0.106 0.000 1.902 90 A HA -0.079 4.240 4.320 -0.003 0.000 0.217 90 A C 2.636 180.169 177.584 -0.085 0.000 1.181 90 A CA 1.942 53.935 52.037 -0.073 0.000 0.623 90 A CB -0.833 18.146 19.000 -0.035 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.471 115.171 115.700 -0.096 0.000 2.368 91 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 91 S C 1.899 176.403 174.600 -0.160 0.000 1.030 91 S CA 1.443 59.591 58.200 -0.087 0.000 0.999 91 S CB -0.419 62.736 63.200 -0.075 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.953 122.701 119.914 -0.276 0.000 2.358 92 V HA -0.143 3.976 4.120 -0.003 0.000 0.246 92 V C 2.122 178.026 176.094 -0.317 0.000 1.047 92 V CA 1.464 63.539 62.300 -0.375 0.000 1.035 92 V CB -0.713 30.802 31.823 -0.513 0.000 0.658 92 V HN 0.430 nan 8.190 nan 0.000 0.452 93 N N -0.676 117.881 118.700 -0.239 0.000 2.188 93 N HA -0.164 4.575 4.740 -0.003 0.000 0.184 93 N C 1.823 177.264 175.510 -0.116 0.000 1.018 93 N CA 1.723 54.672 53.050 -0.169 0.000 0.858 93 N CB -0.629 37.797 38.487 -0.103 0.000 0.989 93 N HN 0.543 nan 8.380 nan 0.000 0.426 94 c N 0.798 119.348 118.600 -0.083 0.000 2.475 94 c HA 0.249 4.817 4.570 -0.003 0.000 0.279 94 c C 2.769 176.802 174.090 -0.095 0.000 1.322 94 c CA 0.726 57.029 56.329 -0.043 0.000 1.734 94 c CB -1.123 41.390 42.510 0.005 0.000 2.005 94 c HN 0.449 nan 8.230 nan 0.000 0.495 95 A N 0.542 123.325 122.820 -0.061 0.000 1.940 95 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 95 A C 2.203 179.809 177.584 0.037 0.000 1.176 95 A CA 1.828 53.921 52.037 0.093 0.000 0.631 95 A CB -0.576 18.448 19.000 0.040 0.000 0.814 95 A HN 0.751 nan 8.150 nan 0.000 0.446 96 K N -0.244 120.054 120.400 -0.169 0.000 2.097 96 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 96 K C 2.002 178.630 176.600 0.047 0.000 1.049 96 K CA 1.581 57.753 56.287 -0.191 0.000 0.933 96 K CB -0.146 32.068 32.500 -0.477 0.000 0.717 96 K HN 0.459 nan 8.250 nan 0.000 0.442 97 K N 0.779 121.180 120.400 0.001 0.000 2.097 97 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 97 K C 2.218 178.795 176.600 -0.039 0.000 1.050 97 K CA 1.302 57.618 56.287 0.049 0.000 0.938 97 K CB -0.132 32.428 32.500 0.100 0.000 0.718 97 K HN 0.281 nan 8.250 nan 0.000 0.442 98 I N -1.920 118.480 120.570 -0.284 0.000 2.716 98 I HA -0.080 4.088 4.170 -0.003 0.000 0.259 98 I C 1.929 177.942 176.117 -0.173 0.000 1.172 98 I CA 0.677 61.643 61.300 -0.556 0.000 1.478 98 I CB 0.041 37.248 38.000 -1.321 0.000 1.104 98 I HN -0.169 nan 8.210 nan 0.000 0.439 99 V N 1.096 121.064 119.914 0.090 0.000 2.759 99 V HA -0.141 3.977 4.120 -0.003 0.000 0.256 99 V C 2.096 178.302 176.094 0.188 0.000 1.080 99 V CA 2.190 64.621 62.300 0.219 0.000 1.101 99 V CB -0.365 31.750 31.823 0.485 0.000 0.698 99 V HN 0.624 nan 8.190 nan 0.000 0.477 100 S N -0.399 115.411 115.700 0.183 0.000 2.650 100 S HA -0.021 4.448 4.470 -0.003 0.000 0.219 100 S C 1.206 175.863 174.600 0.094 0.000 0.960 100 S CA 0.695 58.980 58.200 0.142 0.000 0.925 100 S CB -0.137 63.162 63.200 0.165 0.000 0.775 100 S HN 0.721 nan 8.310 nan 0.000 0.525 101 D N 0.549 120.994 120.400 0.075 0.000 2.339 101 D HA 0.226 4.864 4.640 -0.003 0.000 0.217 101 D C 1.420 177.741 176.300 0.035 0.000 1.050 101 D CA 0.798 54.843 54.000 0.076 0.000 0.856 101 D CB 0.032 40.918 40.800 0.143 0.000 0.922 101 D HN 0.413 nan 8.370 nan 0.000 0.518 102 G N 0.259 109.078 108.800 0.031 0.000 2.480 102 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.193 102 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.193 102 G C 0.833 175.745 174.900 0.020 0.000 1.004 102 G CA 0.032 45.144 45.100 0.019 0.000 0.696 102 G HN 0.355 nan 8.290 nan 0.000 0.478 103 N N 0.680 119.387 118.700 0.011 0.000 2.187 103 N HA 0.370 5.109 4.740 -0.003 0.000 0.212 103 N C 1.522 177.051 175.510 0.032 0.000 1.152 103 N CA 1.090 54.150 53.050 0.016 0.000 0.872 103 N CB 0.530 39.009 38.487 -0.013 0.000 1.025 103 N HN 1.040 nan 8.380 nan 0.000 0.514 104 G N 1.802 110.634 108.800 0.054 0.000 2.582 104 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.288 104 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.288 104 G C 0.522 175.357 174.900 -0.107 0.000 1.247 104 G CA 0.295 45.452 45.100 0.094 0.000 0.972 104 G HN 0.274 nan 8.290 nan 0.000 0.557 105 M N 1.607 120.902 119.600 -0.509 0.000 2.618 105 M HA 0.079 4.558 4.480 -0.003 0.000 0.240 105 M C 1.804 177.958 176.300 -0.244 0.000 1.123 105 M CA 0.260 55.102 55.300 -0.764 0.000 1.060 105 M CB -0.233 30.965 32.600 -2.335 0.000 1.535 105 M HN 0.443 nan 8.290 nan 0.000 0.507 106 N N 0.797 119.500 118.700 0.005 0.000 2.550 106 N HA -0.001 4.737 4.740 -0.003 0.000 0.186 106 N C 1.519 177.081 175.510 0.087 0.000 1.110 106 N CA 0.605 53.792 53.050 0.228 0.000 0.912 106 N CB 0.147 38.752 38.487 0.196 0.000 0.968 106 N HN 0.328 nan 8.380 nan 0.000 0.448 107 A N 0.035 122.810 122.820 -0.075 0.000 2.121 107 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 107 A C 0.601 177.961 177.584 -0.374 0.000 1.154 107 A CA 0.410 52.267 52.037 -0.299 0.000 0.679 107 A CB -0.131 18.504 19.000 -0.608 0.000 0.795 107 A HN 0.272 nan 8.150 nan 0.000 0.458 108 W N 0.139 121.424 121.300 -0.026 0.000 2.291 108 W HA 0.378 5.039 4.660 0.001 0.000 0.312 108 W C 0.628 177.201 176.519 0.089 0.000 1.061 108 W CA -0.872 56.482 57.345 0.016 0.000 1.296 108 W CB 1.188 30.636 29.460 -0.019 0.000 1.223 108 W HN -0.034 nan 8.180 nan 0.000 0.421 109 V N 3.754 123.786 119.914 0.197 0.000 2.332 109 V HA -0.349 3.770 4.120 -0.003 0.000 0.248 109 V C 2.291 178.467 176.094 0.136 0.000 1.055 109 V CA 2.756 65.139 62.300 0.138 0.000 1.038 109 V CB -1.090 30.783 31.823 0.084 0.000 0.651 109 V HN 0.709 nan 8.190 nan 0.000 0.450 110 A N -1.074 121.846 122.820 0.167 0.000 1.933 110 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 110 A C 1.945 179.587 177.584 0.096 0.000 1.175 110 A CA 1.849 53.952 52.037 0.111 0.000 0.628 110 A CB -0.850 18.243 19.000 0.155 0.000 0.814 110 A HN 0.758 nan 8.150 nan 0.000 0.444 111 W N 1.694 123.004 121.300 0.017 0.000 2.355 111 W HA -0.234 4.423 4.660 -0.004 0.000 0.309 111 W C 2.458 178.952 176.519 -0.043 0.000 1.206 111 W CA 2.219 59.534 57.345 -0.050 0.000 1.284 111 W CB -0.115 29.281 29.460 -0.108 0.000 1.145 111 W HN 0.399 nan 8.180 nan 0.000 0.502 112 R N -0.057 120.505 120.500 0.104 0.000 2.235 112 R HA -0.019 4.320 4.340 -0.003 0.000 0.213 112 R C 1.294 177.466 176.300 -0.213 0.000 1.059 112 R CA 1.561 57.580 56.100 -0.136 0.000 0.997 112 R CB -0.762 29.626 30.300 0.147 0.000 0.884 112 R HN 0.147 nan 8.270 nan 0.000 0.462 113 N N 0.536 119.142 118.700 -0.157 0.000 2.415 113 N HA 0.048 4.786 4.740 -0.003 0.000 0.174 113 N C 1.089 176.445 175.510 -0.255 0.000 1.048 113 N CA 0.699 53.648 53.050 -0.168 0.000 0.895 113 N CB 0.318 38.737 38.487 -0.113 0.000 1.036 113 N HN 0.338 nan 8.380 nan 0.000 0.449 114 R N -1.357 118.942 120.500 -0.335 0.000 2.453 114 R HA 0.339 4.677 4.340 -0.003 0.000 0.233 114 R C 0.899 176.965 176.300 -0.390 0.000 0.895 114 R CA 0.159 55.977 56.100 -0.469 0.000 1.028 114 R CB 0.436 30.197 30.300 -0.899 0.000 1.255 114 R HN 0.133 nan 8.270 nan 0.000 0.571 115 c N 0.773 119.117 118.600 -0.426 0.000 2.800 115 c HA 0.202 4.770 4.570 -0.003 0.000 0.379 115 c C 1.113 174.861 174.090 -0.570 0.000 1.304 115 c CA -0.494 55.598 56.329 -0.395 0.000 1.960 115 c CB 0.148 42.410 42.510 -0.413 0.000 2.599 115 c HN 0.246 nan 8.230 nan 0.000 0.578 116 K N 1.323 121.138 120.400 -0.976 0.000 2.472 116 K HA 0.313 4.631 4.320 -0.003 0.000 0.280 116 K C 1.135 177.518 176.600 -0.362 0.000 1.028 116 K CA 1.237 57.008 56.287 -0.861 0.000 1.045 116 K CB -0.128 31.814 32.500 -0.930 0.000 0.902 116 K HN 0.608 nan 8.250 nan 0.000 0.478 117 G N 2.518 111.200 108.800 -0.196 0.000 2.159 117 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.256 117 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.256 117 G C 0.294 175.160 174.900 -0.056 0.000 0.977 117 G CA 0.484 45.529 45.100 -0.092 0.000 0.652 117 G HN 0.660 nan 8.290 nan 0.000 0.531 118 T N 0.477 115.000 114.554 -0.052 0.000 2.936 118 T HA 0.478 4.826 4.350 -0.003 0.000 0.282 118 T C 0.456 175.193 174.700 0.061 0.000 1.003 118 T CA 0.296 62.400 62.100 0.006 0.000 1.005 118 T CB 0.629 69.501 68.868 0.006 0.000 1.097 118 T HN 0.358 nan 8.240 nan 0.000 0.532 119 D N 1.301 121.745 120.400 0.072 0.000 2.745 119 D HA 0.120 4.758 4.640 -0.003 0.000 0.229 119 D C 1.114 177.498 176.300 0.139 0.000 1.088 119 D CA -0.150 53.894 54.000 0.074 0.000 1.054 119 D CB -0.208 40.608 40.800 0.026 0.000 1.132 119 D HN 0.091 nan 8.370 nan 0.000 0.464 120 V N 1.576 121.614 119.914 0.206 0.000 2.568 120 V HA -0.315 3.803 4.120 -0.003 0.000 0.253 120 V C 2.658 178.946 176.094 0.324 0.000 1.072 120 V CA 1.874 64.382 62.300 0.346 0.000 1.084 120 V CB -0.384 31.601 31.823 0.269 0.000 0.676 120 V HN 0.616 nan 8.190 nan 0.000 0.469 121 Q N 0.895 120.807 119.800 0.187 0.000 2.234 121 Q HA -0.203 4.135 4.340 -0.003 0.000 0.206 121 Q C 2.062 178.118 176.000 0.092 0.000 0.980 121 Q CA 2.271 58.157 55.803 0.138 0.000 0.869 121 Q CB -0.965 27.825 28.738 0.087 0.000 0.912 121 Q HN 0.562 nan 8.270 nan 0.000 0.436 122 A N 0.534 123.359 122.820 0.009 0.000 2.024 122 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 122 A C 1.632 179.084 177.584 -0.221 0.000 1.164 122 A CA 1.050 52.999 52.037 -0.147 0.000 0.643 122 A CB -1.219 17.613 19.000 -0.280 0.000 0.806 122 A HN 0.552 nan 8.150 nan 0.000 0.451 123 W N 0.138 121.488 121.300 0.083 0.000 2.611 123 W HA 0.078 4.733 4.660 -0.008 0.000 0.251 123 W C 1.451 178.017 176.519 0.077 0.000 1.265 123 W CA 0.809 58.211 57.345 0.095 0.000 1.295 123 W CB -0.149 29.385 29.460 0.122 0.000 1.129 123 W HN 0.501 nan 8.180 nan 0.000 0.630 124 I N -1.989 118.699 120.570 0.197 0.000 3.936 124 I HA 0.335 4.504 4.170 -0.003 0.000 0.330 124 I C 0.888 177.046 176.117 0.069 0.000 1.509 124 I CA -0.687 60.693 61.300 0.134 0.000 1.126 124 I CB -0.375 37.706 38.000 0.135 0.000 1.115 124 I HN -0.283 nan 8.210 nan 0.000 0.424 125 R N 2.214 122.735 120.500 0.035 0.000 2.522 125 R HA 0.252 4.590 4.340 -0.003 0.000 0.284 125 R C 1.222 177.528 176.300 0.009 0.000 1.032 125 R CA 1.444 57.546 56.100 0.004 0.000 1.049 125 R CB 0.428 30.706 30.300 -0.037 0.000 0.956 125 R HN 0.611 nan 8.270 nan 0.000 0.422 126 G N 2.690 111.495 108.800 0.009 0.000 2.184 126 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.264 126 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.264 126 G C 0.105 175.015 174.900 0.016 0.000 0.975 126 G CA 0.281 45.387 45.100 0.009 0.000 0.642 126 G HN 0.667 nan 8.290 nan 0.000 0.536 127 c N 0.429 119.044 118.600 0.025 0.000 2.347 127 c HA 0.703 5.271 4.570 -0.003 0.000 0.366 127 c C 2.019 176.122 174.090 0.021 0.000 1.241 127 c CA -0.638 55.706 56.329 0.025 0.000 2.360 127 c CB 0.910 43.442 42.510 0.036 0.000 2.290 127 c HN 0.669 nan 8.230 nan 0.000 0.587 128 R N 0.033 120.543 120.500 0.017 0.000 1.312 128 R HA -0.142 4.196 4.340 -0.003 0.000 0.080 128 R C 0.356 176.666 176.300 0.016 0.000 0.423 128 R CA 1.338 57.446 56.100 0.013 0.000 2.006 128 R CB -0.872 29.434 30.300 0.010 0.000 0.454 128 R HN 0.671 nan 8.270 nan 0.000 0.771 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.075 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502