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 3p4z_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 0.000 176.653 176.600 0.088 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 2 V N 5.218 125.159 119.914 0.045 0.000 2.318 2 V HA 0.400 4.516 4.120 -0.006 0.000 0.271 2 V C -0.278 175.871 176.094 0.092 0.000 1.030 2 V CA -0.536 61.847 62.300 0.138 0.000 0.844 2 V CB 0.135 32.028 31.823 0.118 0.000 1.015 2 V HN 0.532 nan 8.190 nan 0.000 0.460 3 F N 2.659 122.645 119.950 0.060 0.000 2.410 3 F HA 0.557 5.079 4.527 -0.009 0.000 0.334 3 F C 1.310 177.075 175.800 -0.059 0.000 1.134 3 F CA 0.418 58.394 58.000 -0.040 0.000 1.227 3 F CB 0.773 39.684 39.000 -0.149 0.000 1.194 3 F HN 0.534 nan 8.300 nan 0.000 0.571 4 G N 1.739 110.580 108.800 0.068 0.000 2.507 4 G HA2 0.233 4.189 3.960 -0.006 0.000 0.271 4 G HA3 0.233 4.189 3.960 -0.006 0.000 0.271 4 G C 0.764 175.554 174.900 -0.184 0.000 1.189 4 G CA -0.583 44.526 45.100 0.015 0.000 0.859 4 G HN 0.754 nan 8.290 nan 0.000 0.542 5 R N -0.021 120.377 120.500 -0.171 0.000 2.082 5 R HA -0.140 4.197 4.340 -0.006 0.000 0.234 5 R C 2.436 178.651 176.300 -0.142 0.000 1.136 5 R CA 2.253 58.208 56.100 -0.242 0.000 0.935 5 R CB -0.630 29.750 30.300 0.134 0.000 0.842 5 R HN 0.549 nan 8.270 nan 0.000 0.430 6 c N 0.403 118.985 118.600 -0.030 0.000 2.435 6 c HA -0.019 4.547 4.570 -0.006 0.000 0.279 6 c C 2.517 176.602 174.090 -0.008 0.000 1.321 6 c CA 0.557 56.882 56.329 -0.007 0.000 1.752 6 c CB -0.749 41.770 42.510 0.015 0.000 1.959 6 c HN 0.638 nan 8.230 nan 0.000 0.500 7 E N 0.578 120.785 120.200 0.011 0.000 2.077 7 E HA -0.239 4.107 4.350 -0.006 0.000 0.193 7 E C 2.049 178.741 176.600 0.154 0.000 0.989 7 E CA 1.130 57.584 56.400 0.090 0.000 0.800 7 E CB -0.172 29.589 29.700 0.102 0.000 0.746 7 E HN 0.493 nan 8.360 nan 0.000 0.452 8 L N 0.907 122.151 121.223 0.035 0.000 2.056 8 L HA -0.070 4.267 4.340 -0.006 0.000 0.207 8 L C 2.286 179.033 176.870 -0.204 0.000 1.078 8 L CA 2.102 56.785 54.840 -0.263 0.000 0.749 8 L CB -0.791 40.919 42.059 -0.583 0.000 0.901 8 L HN 0.160 nan 8.230 nan 0.000 0.433 9 A N -0.452 122.288 122.820 -0.133 0.000 1.908 9 A HA -0.184 4.132 4.320 -0.006 0.000 0.218 9 A C 2.438 179.995 177.584 -0.044 0.000 1.181 9 A CA 2.026 54.026 52.037 -0.062 0.000 0.627 9 A CB -1.154 17.843 19.000 -0.005 0.000 0.818 9 A HN 0.574 nan 8.150 nan 0.000 0.445 10 A N -0.507 122.298 122.820 -0.024 0.000 1.929 10 A HA 0.258 4.574 4.320 -0.006 0.000 0.216 10 A C 2.456 180.023 177.584 -0.029 0.000 1.176 10 A CA 1.808 53.836 52.037 -0.016 0.000 0.628 10 A CB -0.836 18.167 19.000 0.004 0.000 0.816 10 A HN 1.013 nan 8.150 nan 0.000 0.444 11 A N -0.460 122.353 122.820 -0.011 0.000 1.929 11 A HA -0.045 4.271 4.320 -0.006 0.000 0.216 11 A C 2.221 179.804 177.584 -0.001 0.000 1.176 11 A CA 1.616 53.664 52.037 0.019 0.000 0.628 11 A CB -0.510 18.534 19.000 0.073 0.000 0.816 11 A HN 0.511 nan 8.150 nan 0.000 0.444 12 M N -0.827 118.716 119.600 -0.094 0.000 2.159 12 M HA -0.148 4.329 4.480 -0.006 0.000 0.263 12 M C 2.247 178.472 176.300 -0.124 0.000 1.063 12 M CA 2.008 57.220 55.300 -0.145 0.000 1.110 12 M CB -0.291 32.189 32.600 -0.200 0.000 1.374 12 M HN 0.455 nan 8.290 nan 0.000 0.411 13 K N 0.447 120.793 120.400 -0.090 0.000 2.057 13 K HA -0.134 4.183 4.320 -0.006 0.000 0.207 13 K C 2.114 178.651 176.600 -0.104 0.000 1.049 13 K CA 1.289 57.530 56.287 -0.075 0.000 0.931 13 K CB -0.047 32.427 32.500 -0.043 0.000 0.714 13 K HN 0.141 nan 8.250 nan 0.000 0.440 14 R N -0.480 119.929 120.500 -0.151 0.000 2.139 14 R HA -0.131 4.205 4.340 -0.006 0.000 0.243 14 R C 1.111 177.190 176.300 -0.368 0.000 1.145 14 R CA 1.321 57.260 56.100 -0.269 0.000 0.976 14 R CB -0.120 29.959 30.300 -0.369 0.000 0.866 14 R HN 0.436 nan 8.270 nan 0.000 0.449 15 H N -1.594 117.407 119.070 -0.116 0.000 2.505 15 H HA 0.157 4.711 4.556 -0.004 0.000 0.289 15 H C 0.852 176.075 175.328 -0.175 0.000 1.052 15 H CA 0.684 56.647 56.048 -0.142 0.000 1.156 15 H CB 0.993 30.651 29.762 -0.173 0.000 1.507 15 H HN 0.431 nan 8.280 nan 0.000 0.548 16 G N 1.574 110.328 108.800 -0.076 0.000 2.160 16 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.244 16 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.244 16 G C 0.949 175.783 174.900 -0.110 0.000 1.022 16 G CA 0.444 45.507 45.100 -0.060 0.000 0.741 16 G HN 0.363 nan 8.290 nan 0.000 0.508 17 L N 0.748 121.827 121.223 -0.240 0.000 2.341 17 L HA 0.296 4.632 4.340 -0.006 0.000 0.214 17 L C 1.308 178.042 176.870 -0.226 0.000 1.115 17 L CA 0.873 55.426 54.840 -0.478 0.000 0.820 17 L CB -0.084 41.465 42.059 -0.850 0.000 0.944 17 L HN 0.324 nan 8.230 nan 0.000 0.452 18 D N 0.416 120.783 120.400 -0.056 0.000 2.426 18 D HA -0.086 4.550 4.640 -0.006 0.000 0.261 18 D C 0.723 177.114 176.300 0.151 0.000 1.245 18 D CA 0.432 54.483 54.000 0.085 0.000 0.917 18 D CB 0.037 40.867 40.800 0.052 0.000 1.123 18 D HN 0.196 nan 8.370 nan 0.000 0.508 19 N N 2.496 121.344 118.700 0.247 0.000 2.741 19 N HA -0.297 4.439 4.740 -0.006 0.000 0.251 19 N C -1.057 174.598 175.510 0.241 0.000 1.112 19 N CA 0.348 53.532 53.050 0.223 0.000 0.750 19 N CB -2.004 36.551 38.487 0.112 0.000 1.119 19 N HN 0.529 nan 8.380 nan 0.000 0.561 20 Y N 1.742 122.174 120.300 0.221 0.000 2.526 20 Y HA 0.142 4.690 4.550 -0.003 0.000 0.330 20 Y C 1.304 177.402 175.900 0.330 0.000 1.156 20 Y CA 0.397 58.605 58.100 0.181 0.000 1.419 20 Y CB 0.468 38.945 38.460 0.029 0.000 1.250 20 Y HN 0.134 nan 8.280 nan 0.000 0.540 21 R N 3.894 124.248 120.500 -0.244 0.000 3.741 21 R HA -0.234 4.103 4.340 -0.006 0.000 0.292 21 R C 0.985 177.325 176.300 0.067 0.000 1.176 21 R CA 1.064 57.145 56.100 -0.031 0.000 0.794 21 R CB -2.126 28.289 30.300 0.192 0.000 1.213 21 R HN 1.397 nan 8.270 nan 0.000 0.494 22 G N -1.434 107.375 108.800 0.016 0.000 2.159 22 G HA2 -0.364 3.593 3.960 -0.006 0.000 0.256 22 G HA3 -0.364 3.593 3.960 -0.006 0.000 0.256 22 G C -0.205 174.593 174.900 -0.170 0.000 0.977 22 G CA 0.460 45.500 45.100 -0.100 0.000 0.652 22 G HN 0.396 nan 8.290 nan 0.000 0.531 23 Y N 2.367 122.745 120.300 0.131 0.000 2.404 23 Y HA 0.510 5.057 4.550 -0.005 0.000 0.344 23 Y C 1.277 177.302 175.900 0.209 0.000 0.970 23 Y CA -0.174 57.966 58.100 0.067 0.000 1.180 23 Y CB 1.134 39.461 38.460 -0.220 0.000 1.138 23 Y HN 0.377 nan 8.280 nan 0.000 0.510 24 S N 2.635 118.476 115.700 0.235 0.000 2.573 24 S HA -0.039 4.428 4.470 -0.006 0.000 0.277 24 S C 1.191 175.991 174.600 0.334 0.000 1.346 24 S CA -0.759 57.584 58.200 0.239 0.000 1.034 24 S CB 0.754 64.051 63.200 0.161 0.000 0.879 24 S HN 0.752 nan 8.310 nan 0.000 0.528 25 L N 3.131 124.535 121.223 0.303 0.000 2.089 25 L HA -0.001 4.335 4.340 -0.006 0.000 0.213 25 L C 2.456 179.485 176.870 0.265 0.000 1.079 25 L CA 2.456 57.476 54.840 0.300 0.000 0.758 25 L CB -1.677 40.481 42.059 0.166 0.000 0.891 25 L HN 1.032 nan 8.230 nan 0.000 0.433 26 G N -1.116 107.823 108.800 0.231 0.000 2.450 26 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.220 26 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.220 26 G C 1.507 176.532 174.900 0.208 0.000 1.130 26 G CA 0.780 46.036 45.100 0.261 0.000 0.760 26 G HN 0.493 nan 8.290 nan 0.000 0.557 27 N N 0.033 118.836 118.700 0.171 0.000 2.188 27 N HA -0.102 4.634 4.740 -0.006 0.000 0.184 27 N C 1.991 177.416 175.510 -0.142 0.000 1.018 27 N CA 1.112 54.227 53.050 0.108 0.000 0.858 27 N CB -0.226 38.317 38.487 0.094 0.000 0.989 27 N HN 0.577 nan 8.380 nan 0.000 0.426 28 W N 1.222 122.479 121.300 -0.072 0.000 2.381 28 W HA -0.045 4.613 4.660 -0.004 0.000 0.301 28 W C 2.372 178.755 176.519 -0.228 0.000 1.205 28 W CA 0.093 57.297 57.345 -0.236 0.000 1.285 28 W CB -0.740 28.589 29.460 -0.218 0.000 1.133 28 W HN -0.203 nan 8.180 nan 0.000 0.521 29 V N -0.239 119.709 119.914 0.056 0.000 2.343 29 V HA -0.359 3.758 4.120 -0.006 0.000 0.247 29 V C 2.192 178.093 176.094 -0.322 0.000 1.051 29 V CA 1.766 64.039 62.300 -0.045 0.000 1.036 29 V CB -1.351 30.501 31.823 0.048 0.000 0.654 29 V HN 0.446 nan 8.190 nan 0.000 0.451 30 c N 0.412 118.664 118.600 -0.579 0.000 2.413 30 c HA -0.119 4.447 4.570 -0.006 0.000 0.276 30 c C 3.065 176.834 174.090 -0.536 0.000 1.248 30 c CA 0.972 56.668 56.329 -1.055 0.000 1.742 30 c CB -1.210 40.930 42.510 -0.617 0.000 2.017 30 c HN 0.585 nan 8.230 nan 0.000 0.481 31 A N 0.192 122.873 122.820 -0.232 0.000 1.898 31 A HA 0.170 4.487 4.320 -0.006 0.000 0.216 31 A C 2.474 179.934 177.584 -0.206 0.000 1.181 31 A CA 2.012 53.959 52.037 -0.150 0.000 0.620 31 A CB -1.153 17.652 19.000 -0.326 0.000 0.819 31 A HN 0.831 nan 8.150 nan 0.000 0.442 32 A N 0.105 122.805 122.820 -0.199 0.000 1.933 32 A HA -0.167 4.149 4.320 -0.006 0.000 0.218 32 A C 2.052 179.507 177.584 -0.215 0.000 1.175 32 A CA 2.363 54.341 52.037 -0.098 0.000 0.628 32 A CB -0.403 18.617 19.000 0.032 0.000 0.814 32 A HN 0.518 nan 8.150 nan 0.000 0.444 33 K N -0.839 119.240 120.400 -0.535 0.000 2.026 33 K HA -0.084 4.233 4.320 -0.006 0.000 0.208 33 K C 1.212 177.331 176.600 -0.802 0.000 1.048 33 K CA 1.787 57.367 56.287 -1.179 0.000 0.929 33 K CB -0.511 30.966 32.500 -1.705 0.000 0.713 33 K HN 0.336 nan 8.250 nan 0.000 0.439 34 F N 1.083 120.841 119.950 -0.319 0.000 2.664 34 F HA 0.165 4.688 4.527 -0.006 0.000 0.296 34 F C 1.976 177.720 175.800 -0.093 0.000 1.125 34 F CA 0.387 58.283 58.000 -0.172 0.000 1.444 34 F CB 0.003 38.931 39.000 -0.119 0.000 1.114 34 F HN 0.071 nan 8.300 nan 0.000 0.576 35 E N -0.229 120.000 120.200 0.047 0.000 2.086 35 E HA -0.057 4.289 4.350 -0.006 0.000 0.190 35 E C 1.969 178.593 176.600 0.039 0.000 0.975 35 E CA 1.612 58.060 56.400 0.080 0.000 0.813 35 E CB -0.248 29.512 29.700 0.100 0.000 0.768 35 E HN 0.379 nan 8.360 nan 0.000 0.457 36 S N -0.967 114.720 115.700 -0.023 0.000 2.817 36 S HA 0.105 4.572 4.470 -0.006 0.000 0.262 36 S C 0.454 175.022 174.600 -0.054 0.000 1.051 36 S CA 0.179 58.376 58.200 -0.006 0.000 1.185 36 S CB 0.229 63.453 63.200 0.042 0.000 1.152 36 S HN 0.053 nan 8.310 nan 0.000 0.653 37 N N 1.172 119.746 118.700 -0.211 0.000 2.725 37 N HA -0.220 4.517 4.740 -0.006 0.000 0.249 37 N C -0.435 174.961 175.510 -0.190 0.000 1.103 37 N CA 0.982 53.818 53.050 -0.357 0.000 0.707 37 N CB -2.246 36.146 38.487 -0.159 0.000 1.043 37 N HN 0.602 nan 8.380 nan 0.000 0.553 38 F N -3.764 116.172 119.950 -0.023 0.000 2.884 38 F HA -0.246 4.277 4.527 -0.007 0.000 0.294 38 F C 0.741 176.607 175.800 0.111 0.000 0.723 38 F CA 0.577 58.592 58.000 0.024 0.000 1.294 38 F CB -2.132 36.908 39.000 0.067 0.000 1.551 38 F HN 0.387 nan 8.300 nan 0.000 0.363 39 N N 1.076 119.907 118.700 0.218 0.000 2.439 39 N HA 0.272 5.008 4.740 -0.006 0.000 0.249 39 N C 1.222 176.828 175.510 0.160 0.000 1.003 39 N CA 0.685 53.844 53.050 0.182 0.000 0.942 39 N CB 1.249 39.804 38.487 0.113 0.000 1.115 39 N HN 0.227 nan 8.380 nan 0.000 0.505 40 T N 0.833 115.504 114.554 0.194 0.000 2.929 40 T HA -0.136 4.210 4.350 -0.006 0.000 0.271 40 T C 0.997 175.770 174.700 0.122 0.000 1.085 40 T CA 1.224 63.419 62.100 0.159 0.000 1.125 40 T CB -0.055 68.928 68.868 0.191 0.000 0.874 40 T HN 0.581 nan 8.240 nan 0.000 0.494 41 Q N 0.793 120.657 119.800 0.107 0.000 2.360 41 Q HA 0.458 4.795 4.340 -0.006 0.000 0.202 41 Q C 0.813 176.858 176.000 0.076 0.000 0.915 41 Q CA -0.181 55.676 55.803 0.091 0.000 0.943 41 Q CB 0.157 28.939 28.738 0.074 0.000 1.064 41 Q HN 0.691 nan 8.270 nan 0.000 0.511 42 A N 2.015 124.877 122.820 0.070 0.000 2.548 42 A HA 0.200 4.516 4.320 -0.006 0.000 0.247 42 A C 0.446 178.033 177.584 0.004 0.000 1.067 42 A CA 0.429 52.490 52.037 0.039 0.000 0.757 42 A CB -0.019 19.007 19.000 0.044 0.000 0.996 42 A HN 0.241 nan 8.150 nan 0.000 0.504 43 T N 0.695 115.220 114.554 -0.050 0.000 2.900 43 T HA 0.716 5.062 4.350 -0.006 0.000 0.295 43 T C -0.883 173.727 174.700 -0.149 0.000 1.044 43 T CA -1.100 60.893 62.100 -0.178 0.000 0.995 43 T CB 1.614 70.340 68.868 -0.236 0.000 1.072 43 T HN 0.579 nan 8.240 nan 0.000 0.473 44 N N 0.984 119.569 118.700 -0.193 0.000 2.425 44 N HA 0.349 5.085 4.740 -0.006 0.000 0.289 44 N C -1.228 174.209 175.510 -0.121 0.000 1.074 44 N CA -0.750 52.234 53.050 -0.111 0.000 0.905 44 N CB 2.982 41.438 38.487 -0.052 0.000 1.586 44 N HN 0.565 nan 8.380 nan 0.000 0.490 45 R N 1.124 121.573 120.500 -0.084 0.000 2.438 45 R HA 0.239 4.575 4.340 -0.006 0.000 0.287 45 R C -0.320 175.960 176.300 -0.033 0.000 1.077 45 R CA 0.012 56.075 56.100 -0.061 0.000 1.034 45 R CB 0.235 30.510 30.300 -0.042 0.000 0.993 45 R HN 0.541 nan 8.270 nan 0.000 0.459 46 N N 0.146 118.833 118.700 -0.023 0.000 2.508 46 N HA 0.096 4.832 4.740 -0.006 0.000 0.285 46 N C 0.685 176.190 175.510 -0.009 0.000 1.144 46 N CA -0.117 52.929 53.050 -0.008 0.000 0.978 46 N CB 1.363 39.852 38.487 0.003 0.000 1.180 46 N HN 0.715 nan 8.380 nan 0.000 0.484 47 T N -2.332 112.219 114.554 -0.004 0.000 2.803 47 T HA -0.233 4.113 4.350 -0.006 0.000 0.269 47 T C 1.097 175.791 174.700 -0.011 0.000 1.052 47 T CA 1.464 63.561 62.100 -0.006 0.000 1.136 47 T CB -0.352 68.515 68.868 -0.002 0.000 0.864 47 T HN 0.701 nan 8.240 nan 0.000 0.467 48 D N 1.077 121.469 120.400 -0.013 0.000 2.349 48 D HA 0.228 4.864 4.640 -0.006 0.000 0.224 48 D C 1.671 177.953 176.300 -0.031 0.000 1.029 48 D CA 0.636 54.622 54.000 -0.023 0.000 0.879 48 D CB -0.717 40.066 40.800 -0.029 0.000 0.906 48 D HN 0.640 nan 8.370 nan 0.000 0.528 49 G N 0.068 108.854 108.800 -0.024 0.000 2.217 49 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.246 49 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.246 49 G C 0.519 175.408 174.900 -0.018 0.000 0.990 49 G CA 0.416 45.503 45.100 -0.022 0.000 0.627 49 G HN 0.823 nan 8.290 nan 0.000 0.522 50 S N -0.231 115.455 115.700 -0.024 0.000 2.608 50 S HA 0.668 5.134 4.470 -0.006 0.000 0.261 50 S C 0.085 174.694 174.600 0.014 0.000 1.314 50 S CA 0.864 59.062 58.200 -0.003 0.000 0.992 50 S CB 1.768 64.957 63.200 -0.018 0.000 0.935 50 S HN 0.746 nan 8.310 nan 0.000 0.564 51 T N 1.127 115.717 114.554 0.060 0.000 2.900 51 T HA 0.497 4.843 4.350 -0.006 0.000 0.295 51 T C -1.567 173.099 174.700 -0.056 0.000 1.044 51 T CA -0.674 61.388 62.100 -0.064 0.000 0.995 51 T CB 1.466 70.226 68.868 -0.180 0.000 1.072 51 T HN 0.615 nan 8.240 nan 0.000 0.473 52 D N 1.278 121.573 120.400 -0.176 0.000 2.168 52 D HA 0.459 5.095 4.640 -0.006 0.000 0.246 52 D C -1.026 175.139 176.300 -0.226 0.000 1.050 52 D CA -0.019 53.957 54.000 -0.039 0.000 0.857 52 D CB 0.936 41.754 40.800 0.030 0.000 1.169 52 D HN 0.393 nan 8.370 nan 0.000 0.453 53 Y N 0.520 120.876 120.300 0.092 0.000 2.376 53 Y HA 0.540 5.094 4.550 0.006 0.000 0.340 53 Y C 1.081 177.031 175.900 0.084 0.000 0.965 53 Y CA -0.407 57.741 58.100 0.079 0.000 1.078 53 Y CB 2.086 40.589 38.460 0.071 0.000 1.193 53 Y HN 0.632 nan 8.280 nan 0.000 0.452 54 G N 1.652 110.568 108.800 0.192 0.000 2.698 54 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.225 54 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.225 54 G C 0.751 175.718 174.900 0.112 0.000 1.345 54 G CA -0.232 44.956 45.100 0.147 0.000 0.871 54 G HN 1.060 nan 8.290 nan 0.000 0.540 55 I N -2.112 118.506 120.570 0.080 0.000 2.315 55 I HA 0.032 4.198 4.170 -0.006 0.000 0.251 55 I C 2.018 178.162 176.117 0.044 0.000 1.125 55 I CA 1.979 63.308 61.300 0.047 0.000 1.392 55 I CB -0.308 37.673 38.000 -0.032 0.000 1.065 55 I HN 0.304 nan 8.210 nan 0.000 0.424 56 L N 0.700 121.974 121.223 0.085 0.000 2.910 56 L HA 0.256 4.592 4.340 -0.006 0.000 0.252 56 L C 0.071 177.152 176.870 0.352 0.000 1.195 56 L CA -0.155 54.777 54.840 0.153 0.000 1.003 56 L CB 0.058 42.191 42.059 0.124 0.000 1.328 56 L HN 0.238 nan 8.230 nan 0.000 0.540 57 Q N 0.949 120.894 119.800 0.242 0.000 2.452 57 Q HA -0.185 4.152 4.340 -0.006 0.000 0.318 57 Q C -0.127 176.026 176.000 0.256 0.000 1.386 57 Q CA 0.922 56.861 55.803 0.226 0.000 0.872 57 Q CB -1.683 27.174 28.738 0.199 0.000 1.151 57 Q HN 0.506 nan 8.270 nan 0.000 0.417 58 I N 0.911 121.645 120.570 0.272 0.000 2.556 58 I HA 0.028 4.195 4.170 -0.006 0.000 0.284 58 I C 1.240 177.558 176.117 0.334 0.000 1.114 58 I CA 0.278 61.727 61.300 0.249 0.000 1.418 58 I CB 0.471 38.590 38.000 0.200 0.000 1.394 58 I HN 0.170 nan 8.210 nan 0.000 0.552 59 N N 3.375 122.301 118.700 0.377 0.000 2.455 59 N HA 0.058 4.794 4.740 -0.006 0.000 0.280 59 N C 1.105 176.801 175.510 0.310 0.000 1.055 59 N CA -0.325 52.925 53.050 0.334 0.000 0.961 59 N CB 1.037 39.696 38.487 0.286 0.000 1.121 59 N HN 0.726 nan 8.380 nan 0.000 0.476 60 S N 3.531 119.380 115.700 0.248 0.000 2.474 60 S HA -0.101 4.365 4.470 -0.006 0.000 0.235 60 S C 1.770 176.340 174.600 -0.049 0.000 0.997 60 S CA 0.282 58.558 58.200 0.127 0.000 0.949 60 S CB -0.085 63.224 63.200 0.182 0.000 0.766 60 S HN 0.606 nan 8.310 nan 0.000 0.517 61 R N -0.234 120.191 120.500 -0.124 0.000 2.120 61 R HA -0.032 4.305 4.340 -0.006 0.000 0.234 61 R C 1.105 176.939 176.300 -0.778 0.000 1.123 61 R CA 1.649 57.482 56.100 -0.444 0.000 0.975 61 R CB -0.202 29.817 30.300 -0.468 0.000 0.866 61 R HN 0.698 nan 8.270 nan 0.000 0.446 62 W N -2.868 118.224 121.300 -0.347 0.000 3.283 62 W HA 0.097 4.751 4.660 -0.009 0.000 0.235 62 W C 1.338 177.406 176.519 -0.751 0.000 1.123 62 W CA -0.684 56.213 57.345 -0.746 0.000 1.534 62 W CB -0.172 28.458 29.460 -1.384 0.000 0.839 62 W HN -0.005 nan 8.180 nan 0.000 0.734 63 W N -0.222 121.195 121.300 0.194 0.000 2.915 63 W HA 0.265 4.917 4.660 -0.013 0.000 0.276 63 W C 0.709 177.254 176.519 0.043 0.000 1.215 63 W CA -0.104 57.308 57.345 0.111 0.000 1.514 63 W CB -0.047 29.464 29.460 0.084 0.000 1.017 63 W HN -0.308 nan 8.180 nan 0.000 0.598 64 c N -0.560 118.147 118.600 0.178 0.000 3.080 64 c HA 0.677 5.243 4.570 -0.006 0.000 0.307 64 c C -0.610 173.463 174.090 -0.028 0.000 1.311 64 c CA -1.337 55.024 56.329 0.052 0.000 1.533 64 c CB 1.031 43.538 42.510 -0.004 0.000 1.970 64 c HN 0.163 nan 8.230 nan 0.000 0.467 65 N N 0.842 119.503 118.700 -0.064 0.000 2.425 65 N HA 0.462 5.198 4.740 -0.006 0.000 0.268 65 N C 0.090 175.532 175.510 -0.113 0.000 0.991 65 N CA -0.070 52.937 53.050 -0.072 0.000 0.931 65 N CB 1.035 39.491 38.487 -0.051 0.000 1.130 65 N HN 0.852 nan 8.380 nan 0.000 0.493 66 D N 2.242 122.587 120.400 -0.092 0.000 2.469 66 D HA 0.186 4.822 4.640 -0.006 0.000 0.213 66 D C 1.085 177.373 176.300 -0.020 0.000 1.135 66 D CA 0.179 54.136 54.000 -0.072 0.000 0.834 66 D CB -0.378 40.415 40.800 -0.013 0.000 1.009 66 D HN 0.691 nan 8.370 nan 0.000 0.507 67 G N 2.072 110.855 108.800 -0.028 0.000 2.175 67 G HA2 -0.387 3.570 3.960 -0.006 0.000 0.265 67 G HA3 -0.387 3.570 3.960 -0.006 0.000 0.265 67 G C 0.801 175.694 174.900 -0.012 0.000 0.979 67 G CA 0.598 45.686 45.100 -0.021 0.000 0.663 67 G HN 0.661 nan 8.290 nan 0.000 0.533 68 R N -1.175 119.324 120.500 -0.003 0.000 2.615 68 R HA 0.411 4.747 4.340 -0.006 0.000 0.448 68 R C -0.366 175.927 176.300 -0.012 0.000 1.009 68 R CA 0.160 56.259 56.100 -0.002 0.000 1.111 68 R CB -0.030 30.280 30.300 0.016 0.000 1.461 68 R HN 0.142 nan 8.270 nan 0.000 0.587 69 T N 2.590 117.125 114.554 -0.032 0.000 3.250 69 T HA 0.325 4.672 4.350 -0.006 0.000 0.391 69 T C -2.658 171.987 174.700 -0.093 0.000 1.502 69 T CA -1.529 60.535 62.100 -0.060 0.000 1.320 69 T CB 1.456 70.283 68.868 -0.068 0.000 1.102 69 T HN 0.026 nan 8.240 nan 0.000 0.610 70 P HA 0.289 nan 4.420 nan 0.000 0.263 70 P C 1.152 178.378 177.300 -0.124 0.000 1.195 70 P CA 0.953 64.001 63.100 -0.087 0.000 0.762 70 P CB 0.384 32.045 31.700 -0.065 0.000 0.799 71 G N 1.902 110.622 108.800 -0.135 0.000 2.175 71 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.244 71 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.244 71 G C 0.385 175.124 174.900 -0.267 0.000 0.982 71 G CA 0.197 45.196 45.100 -0.167 0.000 0.641 71 G HN 0.796 nan 8.290 nan 0.000 0.527 72 S N 0.382 115.914 115.700 -0.281 0.000 2.603 72 S HA 0.796 5.263 4.470 -0.006 0.000 0.268 72 S C 0.690 175.099 174.600 -0.319 0.000 1.317 72 S CA -0.413 57.541 58.200 -0.410 0.000 1.012 72 S CB 1.846 64.856 63.200 -0.315 0.000 0.926 72 S HN 0.507 nan 8.310 nan 0.000 0.539 73 R N 0.767 121.043 120.500 -0.373 0.000 2.719 73 R HA 0.449 4.785 4.340 -0.006 0.000 0.233 73 R C -0.515 175.725 176.300 -0.100 0.000 1.257 73 R CA -0.764 55.245 56.100 -0.152 0.000 1.109 73 R CB 0.054 30.356 30.300 0.005 0.000 1.447 73 R HN 0.799 nan 8.270 nan 0.000 0.537 74 N N 0.850 119.534 118.700 -0.027 0.000 2.687 74 N HA 0.148 4.885 4.740 -0.006 0.000 0.275 74 N C 0.174 175.727 175.510 0.072 0.000 1.789 74 N CA 0.003 53.064 53.050 0.019 0.000 0.806 74 N CB 0.074 38.562 38.487 0.002 0.000 1.256 74 N HN 0.493 nan 8.380 nan 0.000 0.500 75 L N -0.647 120.641 121.223 0.109 0.000 2.376 75 L HA 0.012 4.349 4.340 -0.006 0.000 0.219 75 L C 1.375 178.394 176.870 0.248 0.000 1.133 75 L CA 0.702 55.642 54.840 0.167 0.000 0.816 75 L CB -0.046 42.095 42.059 0.136 0.000 0.933 75 L HN 0.442 nan 8.230 nan 0.000 0.449 76 c N -0.009 118.758 118.600 0.278 0.000 2.618 76 c HA 0.106 4.672 4.570 -0.006 0.000 0.264 76 c C 0.922 175.070 174.090 0.096 0.000 1.334 76 c CA -0.571 55.869 56.329 0.184 0.000 1.731 76 c CB -1.338 41.278 42.510 0.177 0.000 1.852 76 c HN 0.618 nan 8.230 nan 0.000 0.566 77 N N 1.614 120.364 118.700 0.084 0.000 2.727 77 N HA -0.173 4.563 4.740 -0.006 0.000 0.251 77 N C -0.616 174.908 175.510 0.023 0.000 1.040 77 N CA 1.529 54.605 53.050 0.044 0.000 0.712 77 N CB -1.450 37.060 38.487 0.039 0.000 0.912 77 N HN 0.776 nan 8.380 nan 0.000 0.545 78 I N -4.467 116.113 120.570 0.017 0.000 2.841 78 I HA 0.609 4.776 4.170 -0.006 0.000 0.298 78 I C -2.853 173.243 176.117 -0.035 0.000 1.304 78 I CA -2.381 58.914 61.300 -0.008 0.000 1.019 78 I CB 2.800 40.794 38.000 -0.009 0.000 1.282 78 I HN -0.313 nan 8.210 nan 0.000 0.432 79 P HA 0.192 nan 4.420 nan 0.000 0.271 79 P C 0.522 177.730 177.300 -0.153 0.000 1.216 79 P CA -0.219 62.826 63.100 -0.092 0.000 0.771 79 P CB 0.894 32.553 31.700 -0.070 0.000 0.864 80 c N 1.515 119.942 118.600 -0.287 0.000 2.411 80 c HA -0.148 4.418 4.570 -0.006 0.000 0.279 80 c C 2.840 176.691 174.090 -0.400 0.000 1.288 80 c CA 1.782 57.781 56.329 -0.550 0.000 1.764 80 c CB -1.820 39.886 42.510 -1.339 0.000 1.974 80 c HN 0.700 nan 8.230 nan 0.000 0.498 81 S N 2.183 117.740 115.700 -0.239 0.000 2.387 81 S HA -0.190 4.276 4.470 -0.006 0.000 0.230 81 S C 1.945 176.526 174.600 -0.031 0.000 1.035 81 S CA 1.494 59.651 58.200 -0.072 0.000 1.014 81 S CB -0.620 62.560 63.200 -0.033 0.000 0.836 81 S HN 0.673 nan 8.310 nan 0.000 0.466 82 A N 1.539 124.329 122.820 -0.050 0.000 2.125 82 A HA 0.202 4.519 4.320 -0.006 0.000 0.219 82 A C 2.065 179.643 177.584 -0.010 0.000 1.156 82 A CA 1.039 53.061 52.037 -0.025 0.000 0.671 82 A CB -0.749 18.231 19.000 -0.034 0.000 0.794 82 A HN 0.605 nan 8.150 nan 0.000 0.459 83 L N -0.783 120.438 121.223 -0.004 0.000 2.627 83 L HA 0.119 4.456 4.340 -0.006 0.000 0.233 83 L C 1.047 177.968 176.870 0.085 0.000 1.144 83 L CA 0.118 54.981 54.840 0.039 0.000 0.892 83 L CB -0.143 41.957 42.059 0.068 0.000 1.039 83 L HN 0.367 nan 8.230 nan 0.000 0.442 84 L N -1.669 119.604 121.223 0.083 0.000 2.766 84 L HA 0.172 4.508 4.340 -0.006 0.000 0.242 84 L C 1.282 178.200 176.870 0.080 0.000 1.136 84 L CA -0.151 54.752 54.840 0.104 0.000 0.933 84 L CB 0.341 42.475 42.059 0.126 0.000 1.241 84 L HN 0.105 nan 8.230 nan 0.000 0.522 85 S N 0.072 115.807 115.700 0.057 0.000 2.584 85 S HA -0.015 4.452 4.470 -0.006 0.000 0.270 85 S C 1.590 176.239 174.600 0.080 0.000 1.346 85 S CA 0.261 58.492 58.200 0.051 0.000 1.018 85 S CB 1.263 64.478 63.200 0.025 0.000 0.899 85 S HN 0.370 nan 8.310 nan 0.000 0.542 86 S N 1.641 117.386 115.700 0.076 0.000 2.423 86 S HA -0.085 4.381 4.470 -0.006 0.000 0.231 86 S C 0.535 175.231 174.600 0.161 0.000 1.014 86 S CA 0.823 59.087 58.200 0.107 0.000 0.965 86 S CB -0.440 62.783 63.200 0.038 0.000 0.785 86 S HN 0.833 nan 8.310 nan 0.000 0.495 87 D N 1.761 122.218 120.400 0.095 0.000 2.295 87 D HA 0.147 4.784 4.640 -0.006 0.000 0.248 87 D C 1.099 177.400 176.300 0.002 0.000 1.154 87 D CA -0.453 53.592 54.000 0.075 0.000 0.857 87 D CB 1.052 41.874 40.800 0.037 0.000 1.117 87 D HN 0.524 nan 8.370 nan 0.000 0.468 88 I N 1.058 121.600 120.570 -0.047 0.000 3.684 88 I HA -0.008 4.158 4.170 -0.006 0.000 0.304 88 I C 1.234 177.152 176.117 -0.331 0.000 1.278 88 I CA -0.228 60.971 61.300 -0.168 0.000 1.272 88 I CB -0.090 37.774 38.000 -0.226 0.000 1.029 88 I HN 0.100 nan 8.210 nan 0.000 0.458 89 T N 1.913 116.203 114.554 -0.440 0.000 2.665 89 T HA -0.230 4.116 4.350 -0.006 0.000 0.268 89 T C 2.161 176.684 174.700 -0.296 0.000 1.035 89 T CA 2.128 63.901 62.100 -0.545 0.000 1.151 89 T CB -0.326 68.330 68.868 -0.353 0.000 0.862 89 T HN 0.643 nan 8.240 nan 0.000 0.438 90 A N 1.152 123.864 122.820 -0.179 0.000 1.902 90 A HA -0.092 4.224 4.320 -0.006 0.000 0.217 90 A C 2.650 180.162 177.584 -0.120 0.000 1.181 90 A CA 1.994 53.960 52.037 -0.118 0.000 0.623 90 A CB -0.912 18.046 19.000 -0.070 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.592 115.034 115.700 -0.123 0.000 2.382 91 S HA -0.110 4.356 4.470 -0.006 0.000 0.228 91 S C 1.901 176.403 174.600 -0.165 0.000 1.027 91 S CA 1.359 59.500 58.200 -0.098 0.000 0.991 91 S CB -0.374 62.783 63.200 -0.072 0.000 0.823 91 S HN 0.347 nan 8.310 nan 0.000 0.469 92 V N 2.846 122.607 119.914 -0.256 0.000 2.295 92 V HA -0.162 3.954 4.120 -0.006 0.000 0.246 92 V C 2.151 178.049 176.094 -0.327 0.000 1.049 92 V CA 1.527 63.620 62.300 -0.346 0.000 1.024 92 V CB -0.772 30.822 31.823 -0.383 0.000 0.648 92 V HN 0.417 nan 8.190 nan 0.000 0.447 93 N N -0.497 118.053 118.700 -0.250 0.000 2.104 93 N HA -0.195 4.541 4.740 -0.006 0.000 0.190 93 N C 1.865 177.271 175.510 -0.173 0.000 1.024 93 N CA 1.829 54.758 53.050 -0.202 0.000 0.853 93 N CB -0.849 37.559 38.487 -0.132 0.000 1.008 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.863 119.381 118.600 -0.137 0.000 2.446 94 c HA 0.152 4.719 4.570 -0.006 0.000 0.277 94 c C 2.778 176.758 174.090 -0.183 0.000 1.275 94 c CA 0.926 57.185 56.329 -0.116 0.000 1.727 94 c CB -1.232 41.246 42.510 -0.053 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.421 123.162 122.820 -0.131 0.000 1.940 95 A HA -0.229 4.087 4.320 -0.006 0.000 0.219 95 A C 2.174 179.715 177.584 -0.072 0.000 1.176 95 A CA 2.017 54.062 52.037 0.012 0.000 0.631 95 A CB -0.616 18.361 19.000 -0.039 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.536 119.675 120.400 -0.316 0.000 2.063 96 K HA -0.174 4.142 4.320 -0.006 0.000 0.208 96 K C 2.209 178.774 176.600 -0.059 0.000 1.048 96 K CA 1.702 57.745 56.287 -0.406 0.000 0.928 96 K CB -0.145 31.921 32.500 -0.724 0.000 0.713 96 K HN 0.508 nan 8.250 nan 0.000 0.442 97 K N 1.083 121.417 120.400 -0.110 0.000 2.057 97 K HA -0.086 4.230 4.320 -0.006 0.000 0.206 97 K C 2.013 178.487 176.600 -0.210 0.000 1.050 97 K CA 1.080 57.322 56.287 -0.076 0.000 0.935 97 K CB 0.016 32.486 32.500 -0.051 0.000 0.715 97 K HN 0.054 nan 8.250 nan 0.000 0.439 98 I N 0.217 120.494 120.570 -0.488 0.000 2.202 98 I HA -0.227 3.940 4.170 -0.006 0.000 0.242 98 I C 2.219 178.167 176.117 -0.281 0.000 1.091 98 I CA 0.790 61.620 61.300 -0.785 0.000 1.368 98 I CB -0.151 37.171 38.000 -1.129 0.000 1.058 98 I HN 0.039 nan 8.210 nan 0.000 0.410 99 V N -0.183 119.757 119.914 0.043 0.000 3.141 99 V HA -0.145 3.972 4.120 -0.006 0.000 0.265 99 V C 2.006 178.188 176.094 0.147 0.000 1.126 99 V CA 1.754 64.159 62.300 0.175 0.000 1.141 99 V CB -0.104 31.982 31.823 0.437 0.000 0.743 99 V HN 0.347 nan 8.190 nan 0.000 0.492 100 S N -0.474 115.308 115.700 0.136 0.000 2.575 100 S HA -0.009 4.457 4.470 -0.006 0.000 0.215 100 S C 1.334 175.977 174.600 0.072 0.000 0.966 100 S CA 0.650 58.925 58.200 0.125 0.000 0.911 100 S CB -0.059 63.232 63.200 0.153 0.000 0.780 100 S HN 0.721 nan 8.310 nan 0.000 0.514 101 D N 0.760 121.187 120.400 0.045 0.000 2.347 101 D HA 0.134 4.770 4.640 -0.006 0.000 0.215 101 D C 1.455 177.771 176.300 0.027 0.000 0.976 101 D CA 1.072 55.106 54.000 0.057 0.000 0.884 101 D CB 0.030 40.897 40.800 0.112 0.000 0.915 101 D HN 0.454 nan 8.370 nan 0.000 0.526 102 G N -0.434 108.382 108.800 0.028 0.000 3.006 102 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.195 102 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.195 102 G C 0.834 175.753 174.900 0.032 0.000 1.034 102 G CA -0.223 44.891 45.100 0.024 0.000 0.807 102 G HN 0.167 nan 8.290 nan 0.000 0.469 103 N N 1.772 120.485 118.700 0.023 0.000 2.214 103 N HA 0.392 5.128 4.740 -0.006 0.000 0.214 103 N C 1.501 177.036 175.510 0.042 0.000 1.132 103 N CA 1.309 54.381 53.050 0.037 0.000 0.856 103 N CB 0.890 39.389 38.487 0.020 0.000 1.020 103 N HN 1.137 nan 8.380 nan 0.000 0.509 104 G N 1.875 110.703 108.800 0.046 0.000 2.582 104 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.288 104 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.288 104 G C 0.811 175.575 174.900 -0.226 0.000 1.247 104 G CA 0.403 45.517 45.100 0.023 0.000 0.972 104 G HN 0.283 nan 8.290 nan 0.000 0.557 105 M N 1.635 120.801 119.600 -0.723 0.000 2.618 105 M HA 0.055 4.531 4.480 -0.006 0.000 0.240 105 M C 1.970 178.087 176.300 -0.306 0.000 1.123 105 M CA 0.370 55.109 55.300 -0.936 0.000 1.060 105 M CB -0.322 30.732 32.600 -2.577 0.000 1.535 105 M HN 0.471 nan 8.290 nan 0.000 0.507 106 N N 1.208 119.901 118.700 -0.012 0.000 2.443 106 N HA -0.085 4.651 4.740 -0.006 0.000 0.184 106 N C 1.679 177.266 175.510 0.127 0.000 1.037 106 N CA 1.081 54.286 53.050 0.257 0.000 0.896 106 N CB -0.039 38.583 38.487 0.226 0.000 0.959 106 N HN 0.357 nan 8.380 nan 0.000 0.442 107 A N 0.699 123.496 122.820 -0.039 0.000 2.032 107 A HA -0.138 4.178 4.320 -0.006 0.000 0.221 107 A C 0.732 178.144 177.584 -0.287 0.000 1.165 107 A CA 0.716 52.610 52.037 -0.239 0.000 0.645 107 A CB -0.321 18.356 19.000 -0.539 0.000 0.807 107 A HN 0.321 nan 8.150 nan 0.000 0.453 108 W N 0.099 121.397 121.300 -0.004 0.000 2.311 108 W HA 0.385 5.039 4.660 -0.010 0.000 0.317 108 W C 0.574 177.176 176.519 0.139 0.000 1.065 108 W CA -0.752 56.626 57.345 0.055 0.000 1.364 108 W CB 1.031 30.499 29.460 0.013 0.000 1.233 108 W HN -0.015 nan 8.180 nan 0.000 0.409 109 V N 3.656 123.721 119.914 0.253 0.000 2.427 109 V HA -0.290 3.827 4.120 -0.006 0.000 0.248 109 V C 2.256 178.463 176.094 0.187 0.000 1.051 109 V CA 2.432 64.845 62.300 0.189 0.000 1.048 109 V CB -0.867 31.024 31.823 0.114 0.000 0.666 109 V HN 0.691 nan 8.190 nan 0.000 0.456 110 A N -0.890 122.057 122.820 0.212 0.000 1.969 110 A HA -0.262 4.054 4.320 -0.006 0.000 0.218 110 A C 1.940 179.636 177.584 0.186 0.000 1.169 110 A CA 1.698 53.828 52.037 0.155 0.000 0.635 110 A CB -0.829 18.276 19.000 0.174 0.000 0.810 110 A HN 0.753 nan 8.150 nan 0.000 0.445 111 W N 0.629 121.986 121.300 0.094 0.000 2.355 111 W HA -0.187 4.470 4.660 -0.004 0.000 0.309 111 W C 2.366 178.905 176.519 0.034 0.000 1.206 111 W CA 2.007 59.369 57.345 0.029 0.000 1.284 111 W CB -0.162 29.267 29.460 -0.051 0.000 1.145 111 W HN 0.283 nan 8.180 nan 0.000 0.502 112 R N 0.201 120.831 120.500 0.215 0.000 2.081 112 R HA -0.190 4.146 4.340 -0.006 0.000 0.235 112 R C 1.778 177.971 176.300 -0.180 0.000 1.131 112 R CA 1.955 58.024 56.100 -0.051 0.000 0.960 112 R CB -0.542 29.849 30.300 0.153 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.436 113 N N -0.110 118.537 118.700 -0.088 0.000 2.416 113 N HA -0.025 4.712 4.740 -0.006 0.000 0.177 113 N C 0.875 176.280 175.510 -0.176 0.000 1.036 113 N CA 0.908 53.891 53.050 -0.111 0.000 0.901 113 N CB 0.292 38.740 38.487 -0.066 0.000 0.976 113 N HN 0.275 nan 8.380 nan 0.000 0.444 114 R N -1.765 118.610 120.500 -0.208 0.000 2.521 114 R HA 0.332 4.668 4.340 -0.006 0.000 0.289 114 R C 0.810 177.026 176.300 -0.141 0.000 0.936 114 R CA 0.024 55.968 56.100 -0.260 0.000 1.089 114 R CB 0.537 30.505 30.300 -0.553 0.000 1.348 114 R HN 0.122 nan 8.270 nan 0.000 0.536 115 c N 0.307 118.747 118.600 -0.267 0.000 2.735 115 c HA 0.192 4.758 4.570 -0.006 0.000 0.444 115 c C 0.958 174.715 174.090 -0.555 0.000 1.331 115 c CA -0.501 55.651 56.329 -0.295 0.000 2.225 115 c CB 0.150 42.476 42.510 -0.308 0.000 2.917 115 c HN 0.254 nan 8.230 nan 0.000 0.567 116 K N 1.295 121.064 120.400 -1.051 0.000 2.511 116 K HA 0.308 4.624 4.320 -0.006 0.000 0.280 116 K C 1.234 177.617 176.600 -0.362 0.000 1.008 116 K CA 1.337 57.063 56.287 -0.935 0.000 1.050 116 K CB -0.135 31.731 32.500 -1.058 0.000 0.889 116 K HN 0.635 nan 8.250 nan 0.000 0.484 117 G N 2.367 111.057 108.800 -0.183 0.000 2.234 117 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.260 117 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.260 117 G C 0.288 175.162 174.900 -0.043 0.000 0.987 117 G CA 0.719 45.771 45.100 -0.080 0.000 0.625 117 G HN 0.875 nan 8.290 nan 0.000 0.532 118 T N -1.605 112.924 114.554 -0.042 0.000 2.788 118 T HA 0.482 4.829 4.350 -0.006 0.000 0.280 118 T C 0.217 174.952 174.700 0.059 0.000 0.984 118 T CA 0.452 62.562 62.100 0.015 0.000 0.972 118 T CB 1.619 70.518 68.868 0.052 0.000 1.039 118 T HN 0.217 nan 8.240 nan 0.000 0.530 119 D N 1.011 121.447 120.400 0.060 0.000 2.600 119 D HA 0.085 4.721 4.640 -0.006 0.000 0.226 119 D C 1.502 177.870 176.300 0.114 0.000 1.119 119 D CA -0.224 53.811 54.000 0.059 0.000 1.051 119 D CB -0.586 40.222 40.800 0.013 0.000 1.106 119 D HN 0.525 nan 8.370 nan 0.000 0.491 120 V N 0.937 120.965 119.914 0.191 0.000 3.078 120 V HA -0.134 3.982 4.120 -0.006 0.000 0.265 120 V C 1.913 178.190 176.094 0.305 0.000 1.122 120 V CA 0.946 63.462 62.300 0.361 0.000 1.141 120 V CB -0.337 31.682 31.823 0.327 0.000 0.735 120 V HN 0.425 nan 8.190 nan 0.000 0.498 121 Q N 1.046 120.943 119.800 0.162 0.000 2.291 121 Q HA -0.114 4.222 4.340 -0.006 0.000 0.205 121 Q C 2.213 178.260 176.000 0.077 0.000 0.970 121 Q CA 1.722 57.601 55.803 0.127 0.000 0.876 121 Q CB -0.245 28.540 28.738 0.078 0.000 0.935 121 Q HN 0.762 nan 8.270 nan 0.000 0.455 122 A N -0.208 122.602 122.820 -0.017 0.000 2.032 122 A HA -0.194 4.122 4.320 -0.006 0.000 0.221 122 A C 1.583 179.056 177.584 -0.185 0.000 1.165 122 A CA 1.257 53.199 52.037 -0.159 0.000 0.645 122 A CB -1.189 17.629 19.000 -0.304 0.000 0.807 122 A HN 0.580 nan 8.150 nan 0.000 0.453 123 W N -0.162 121.174 121.300 0.060 0.000 2.465 123 W HA 0.027 4.685 4.660 -0.004 0.000 0.268 123 W C 1.664 178.214 176.519 0.051 0.000 1.242 123 W CA 0.926 58.311 57.345 0.067 0.000 1.248 123 W CB -0.162 29.348 29.460 0.083 0.000 1.118 123 W HN 0.549 nan 8.180 nan 0.000 0.587 124 I N -2.433 118.265 120.570 0.213 0.000 4.082 124 I HA 0.334 4.500 4.170 -0.006 0.000 0.337 124 I C 0.959 177.120 176.117 0.073 0.000 1.352 124 I CA -0.586 60.795 61.300 0.135 0.000 1.097 124 I CB -0.301 37.776 38.000 0.127 0.000 1.048 124 I HN -0.342 nan 8.210 nan 0.000 0.393 125 R N 2.107 122.634 120.500 0.045 0.000 2.537 125 R HA 0.293 4.630 4.340 -0.006 0.000 0.281 125 R C 1.409 177.717 176.300 0.014 0.000 0.988 125 R CA 1.661 57.769 56.100 0.013 0.000 1.077 125 R CB 0.069 30.354 30.300 -0.024 0.000 0.932 125 R HN 0.626 nan 8.270 nan 0.000 0.409 126 G N 2.608 111.416 108.800 0.013 0.000 2.234 126 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.260 126 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.260 126 G C 0.078 174.988 174.900 0.017 0.000 0.987 126 G CA 0.131 45.238 45.100 0.012 0.000 0.625 126 G HN 0.692 nan 8.290 nan 0.000 0.532 127 c N 1.332 119.946 118.600 0.025 0.000 2.585 127 c HA 0.567 5.133 4.570 -0.006 0.000 0.406 127 c C 1.261 175.362 174.090 0.018 0.000 1.312 127 c CA -0.646 55.697 56.329 0.024 0.000 1.924 127 c CB 0.504 43.033 42.510 0.031 0.000 2.578 127 c HN 0.586 nan 8.230 nan 0.000 0.580 128 R N 2.552 123.060 120.500 0.013 0.000 2.345 128 R HA 0.520 4.857 4.340 -0.006 0.000 0.331 128 R C -0.987 175.318 176.300 0.008 0.000 1.067 128 R CA 0.293 56.399 56.100 0.009 0.000 0.962 128 R CB -0.143 30.161 30.300 0.005 0.000 0.987 128 R HN 0.730 nan 8.270 nan 0.000 0.451 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 129 L CA 0.000 54.844 54.840 0.008 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502