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 1ios_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AFKRHGLDNY 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 0.000 176.598 176.600 -0.004 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.386 32.500 -0.191 0.000 1.064 2 V N 5.296 125.192 119.914 -0.030 0.000 2.333 2 V HA 0.408 4.519 4.120 -0.016 0.000 0.274 2 V C -0.181 175.922 176.094 0.016 0.000 1.028 2 V CA -0.526 61.820 62.300 0.076 0.000 0.851 2 V CB 0.258 32.127 31.823 0.077 0.000 1.000 2 V HN 0.556 nan 8.190 nan 0.000 0.456 3 F N 2.550 122.495 119.950 -0.007 0.000 2.406 3 F HA 0.563 5.089 4.527 -0.000 0.000 0.327 3 F C 1.283 176.973 175.800 -0.184 0.000 1.153 3 F CA 0.534 58.451 58.000 -0.139 0.000 1.218 3 F CB 0.794 39.624 39.000 -0.284 0.000 1.215 3 F HN 0.533 nan 8.300 nan 0.000 0.570 4 G N 1.372 110.161 108.800 -0.020 0.000 2.425 4 G HA2 0.267 4.218 3.960 -0.016 0.000 0.302 4 G HA3 0.267 4.218 3.960 -0.016 0.000 0.302 4 G C 0.660 175.387 174.900 -0.289 0.000 1.159 4 G CA -0.607 44.443 45.100 -0.084 0.000 0.865 4 G HN 0.761 nan 8.290 nan 0.000 0.515 5 R N 0.368 120.696 120.500 -0.287 0.000 2.097 5 R HA -0.168 4.163 4.340 -0.016 0.000 0.236 5 R C 2.310 178.472 176.300 -0.231 0.000 1.135 5 R CA 2.413 58.297 56.100 -0.359 0.000 0.934 5 R CB -0.651 29.676 30.300 0.044 0.000 0.846 5 R HN 0.556 nan 8.270 nan 0.000 0.431 6 c N 0.389 118.931 118.600 -0.096 0.000 2.435 6 c HA -0.012 4.548 4.570 -0.016 0.000 0.279 6 c C 2.506 176.550 174.090 -0.077 0.000 1.321 6 c CA 0.603 56.897 56.329 -0.058 0.000 1.752 6 c CB -0.800 41.700 42.510 -0.017 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.741 120.897 120.200 -0.073 0.000 2.051 7 E HA -0.231 4.110 4.350 -0.016 0.000 0.192 7 E C 2.052 178.619 176.600 -0.055 0.000 0.991 7 E CA 1.078 57.473 56.400 -0.008 0.000 0.799 7 E CB -0.179 29.555 29.700 0.057 0.000 0.748 7 E HN 0.493 nan 8.360 nan 0.000 0.449 8 L N 0.803 121.881 121.223 -0.242 0.000 2.093 8 L HA -0.057 4.274 4.340 -0.016 0.000 0.208 8 L C 2.233 178.707 176.870 -0.659 0.000 1.085 8 L CA 2.008 56.410 54.840 -0.729 0.000 0.755 8 L CB -0.629 40.794 42.059 -1.061 0.000 0.904 8 L HN 0.187 nan 8.230 nan 0.000 0.435 9 A N -0.455 122.162 122.820 -0.339 0.000 1.908 9 A HA -0.146 4.165 4.320 -0.016 0.000 0.218 9 A C 2.450 180.009 177.584 -0.041 0.000 1.181 9 A CA 1.884 53.856 52.037 -0.108 0.000 0.627 9 A CB -1.146 17.847 19.000 -0.011 0.000 0.818 9 A HN 0.554 nan 8.150 nan 0.000 0.445 10 A N -0.368 122.416 122.820 -0.059 0.000 1.930 10 A HA 0.220 4.530 4.320 -0.016 0.000 0.217 10 A C 2.480 180.062 177.584 -0.002 0.000 1.175 10 A CA 1.944 53.972 52.037 -0.015 0.000 0.627 10 A CB -0.902 18.092 19.000 -0.010 0.000 0.815 10 A HN 1.008 nan 8.150 nan 0.000 0.443 11 A N -1.029 121.764 122.820 -0.045 0.000 1.898 11 A HA 0.013 4.324 4.320 -0.016 0.000 0.216 11 A C 2.095 179.795 177.584 0.193 0.000 1.181 11 A CA 1.215 53.278 52.037 0.043 0.000 0.620 11 A CB -0.774 18.185 19.000 -0.068 0.000 0.819 11 A HN 0.542 nan 8.150 nan 0.000 0.442 12 F N -0.076 119.821 119.950 -0.090 0.000 2.126 12 F HA -0.213 4.307 4.527 -0.012 0.000 0.299 12 F C 2.522 178.260 175.800 -0.104 0.000 1.096 12 F CA 1.531 59.439 58.000 -0.154 0.000 1.255 12 F CB -0.025 38.855 39.000 -0.200 0.000 0.997 12 F HN 0.237 nan 8.300 nan 0.000 0.479 13 K N 0.996 121.481 120.400 0.142 0.000 2.026 13 K HA -0.240 4.070 4.320 -0.016 0.000 0.208 13 K C 2.231 178.844 176.600 0.021 0.000 1.048 13 K CA 1.442 57.767 56.287 0.063 0.000 0.929 13 K CB -0.249 32.284 32.500 0.055 0.000 0.713 13 K HN 0.062 nan 8.250 nan 0.000 0.439 14 R N -0.251 120.252 120.500 0.005 0.000 2.127 14 R HA -0.156 4.174 4.340 -0.016 0.000 0.238 14 R C 1.123 177.322 176.300 -0.168 0.000 1.134 14 R CA 1.832 57.879 56.100 -0.090 0.000 0.975 14 R CB -0.199 30.019 30.300 -0.136 0.000 0.865 14 R HN 0.398 nan 8.270 nan 0.000 0.447 15 H N -1.374 117.665 119.070 -0.050 0.000 2.533 15 H HA 0.210 4.756 4.556 -0.017 0.000 0.271 15 H C 0.772 176.008 175.328 -0.154 0.000 1.000 15 H CA 0.718 56.708 56.048 -0.097 0.000 1.149 15 H CB 0.803 30.500 29.762 -0.108 0.000 1.375 15 H HN 0.554 nan 8.280 nan 0.000 0.582 16 G N 0.449 109.225 108.800 -0.040 0.000 2.147 16 G HA2 -0.276 3.675 3.960 -0.016 0.000 0.244 16 G HA3 -0.276 3.675 3.960 -0.016 0.000 0.244 16 G C 0.874 175.697 174.900 -0.128 0.000 1.005 16 G CA 0.418 45.486 45.100 -0.053 0.000 0.713 16 G HN 0.439 nan 8.290 nan 0.000 0.515 17 L N -0.279 120.791 121.223 -0.255 0.000 2.307 17 L HA 0.152 4.482 4.340 -0.016 0.000 0.211 17 L C 1.384 178.155 176.870 -0.167 0.000 1.099 17 L CA 0.370 54.901 54.840 -0.515 0.000 0.816 17 L CB -0.076 41.306 42.059 -1.128 0.000 0.952 17 L HN 0.281 nan 8.230 nan 0.000 0.455 18 D N 1.243 121.641 120.400 -0.002 0.000 2.451 18 D HA -0.077 4.554 4.640 -0.016 0.000 0.254 18 D C 0.387 176.787 176.300 0.167 0.000 1.204 18 D CA 0.588 54.667 54.000 0.132 0.000 0.896 18 D CB 0.034 40.897 40.800 0.105 0.000 1.136 18 D HN 0.126 nan 8.370 nan 0.000 0.499 19 N N 1.636 120.482 118.700 0.244 0.000 2.782 19 N HA -0.308 4.423 4.740 -0.016 0.000 0.251 19 N C -0.899 174.734 175.510 0.204 0.000 1.101 19 N CA 0.420 53.589 53.050 0.198 0.000 0.764 19 N CB -1.665 36.885 38.487 0.104 0.000 1.122 19 N HN 0.492 nan 8.380 nan 0.000 0.561 20 Y N 1.666 122.071 120.300 0.176 0.000 2.569 20 Y HA 0.141 4.682 4.550 -0.014 0.000 0.332 20 Y C 1.031 177.086 175.900 0.259 0.000 1.120 20 Y CA 0.078 58.257 58.100 0.132 0.000 1.416 20 Y CB 0.406 38.867 38.460 0.001 0.000 1.210 20 Y HN 0.058 nan 8.280 nan 0.000 0.528 21 R N 3.949 124.300 120.500 -0.249 0.000 3.770 21 R HA -0.203 4.128 4.340 -0.016 0.000 0.305 21 R C 0.979 177.257 176.300 -0.036 0.000 1.184 21 R CA 0.992 57.048 56.100 -0.074 0.000 0.823 21 R CB -2.129 28.263 30.300 0.153 0.000 1.285 21 R HN 1.473 nan 8.270 nan 0.000 0.499 22 G N -1.607 107.155 108.800 -0.064 0.000 2.176 22 G HA2 -0.372 3.578 3.960 -0.016 0.000 0.253 22 G HA3 -0.372 3.578 3.960 -0.016 0.000 0.253 22 G C -0.230 174.516 174.900 -0.256 0.000 0.979 22 G CA 0.440 45.429 45.100 -0.185 0.000 0.641 22 G HN 0.347 nan 8.290 nan 0.000 0.530 23 Y N 2.494 122.846 120.300 0.086 0.000 2.404 23 Y HA 0.531 5.071 4.550 -0.015 0.000 0.344 23 Y C 1.234 177.237 175.900 0.172 0.000 0.970 23 Y CA -0.298 57.825 58.100 0.038 0.000 1.180 23 Y CB 1.054 39.396 38.460 -0.198 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.273 118.110 115.700 0.228 0.000 2.576 24 S HA -0.022 4.439 4.470 -0.016 0.000 0.272 24 S C 1.204 175.997 174.600 0.323 0.000 1.352 24 S CA -0.724 57.618 58.200 0.237 0.000 1.021 24 S CB 0.746 64.047 63.200 0.169 0.000 0.887 24 S HN 0.734 nan 8.310 nan 0.000 0.542 25 L N 2.789 124.200 121.223 0.314 0.000 2.051 25 L HA 0.016 4.347 4.340 -0.016 0.000 0.214 25 L C 2.522 179.591 176.870 0.332 0.000 1.076 25 L CA 2.483 57.534 54.840 0.351 0.000 0.758 25 L CB -1.611 40.594 42.059 0.244 0.000 0.890 25 L HN 1.032 nan 8.230 nan 0.000 0.433 26 G N -1.135 107.832 108.800 0.278 0.000 2.450 26 G HA2 -0.308 3.643 3.960 -0.016 0.000 0.220 26 G HA3 -0.308 3.643 3.960 -0.016 0.000 0.220 26 G C 1.505 176.556 174.900 0.252 0.000 1.130 26 G CA 0.822 46.108 45.100 0.310 0.000 0.760 26 G HN 0.473 nan 8.290 nan 0.000 0.557 27 N N 0.244 119.052 118.700 0.182 0.000 2.084 27 N HA -0.117 4.614 4.740 -0.016 0.000 0.190 27 N C 2.012 177.410 175.510 -0.186 0.000 1.030 27 N CA 1.273 54.367 53.050 0.074 0.000 0.849 27 N CB -0.323 38.130 38.487 -0.057 0.000 1.012 27 N HN 0.582 nan 8.380 nan 0.000 0.423 28 W N 1.279 122.520 121.300 -0.099 0.000 2.358 28 W HA -0.062 4.588 4.660 -0.016 0.000 0.303 28 W C 2.371 178.880 176.519 -0.016 0.000 1.208 28 W CA 0.189 57.373 57.345 -0.269 0.000 1.274 28 W CB -0.712 28.476 29.460 -0.454 0.000 1.138 28 W HN -0.179 nan 8.180 nan 0.000 0.515 29 V N -0.585 119.511 119.914 0.303 0.000 2.427 29 V HA -0.309 3.801 4.120 -0.016 0.000 0.248 29 V C 2.157 178.125 176.094 -0.209 0.000 1.051 29 V CA 1.677 64.090 62.300 0.188 0.000 1.048 29 V CB -1.086 30.852 31.823 0.192 0.000 0.666 29 V HN 0.432 nan 8.190 nan 0.000 0.456 30 c N 0.445 118.754 118.600 -0.485 0.000 2.432 30 c HA -0.080 4.481 4.570 -0.016 0.000 0.277 30 c C 3.103 176.903 174.090 -0.483 0.000 1.249 30 c CA 0.877 56.602 56.329 -1.008 0.000 1.725 30 c CB -1.167 41.010 42.510 -0.554 0.000 2.028 30 c HN 0.575 nan 8.230 nan 0.000 0.477 31 A N 0.592 123.306 122.820 -0.177 0.000 1.883 31 A HA 0.042 4.353 4.320 -0.016 0.000 0.217 31 A C 2.511 180.001 177.584 -0.157 0.000 1.186 31 A CA 2.498 54.464 52.037 -0.119 0.000 0.624 31 A CB -1.308 17.481 19.000 -0.351 0.000 0.822 31 A HN 0.885 nan 8.150 nan 0.000 0.444 32 A N -0.049 122.711 122.820 -0.100 0.000 1.883 32 A HA -0.208 4.103 4.320 -0.016 0.000 0.217 32 A C 2.071 179.516 177.584 -0.231 0.000 1.186 32 A CA 2.595 54.636 52.037 0.007 0.000 0.624 32 A CB -0.511 18.651 19.000 0.269 0.000 0.822 32 A HN 0.506 nan 8.150 nan 0.000 0.444 33 K N -0.534 119.510 120.400 -0.595 0.000 2.001 33 K HA -0.162 4.149 4.320 -0.016 0.000 0.214 33 K C 1.343 177.430 176.600 -0.854 0.000 1.050 33 K CA 2.181 57.689 56.287 -1.298 0.000 0.934 33 K CB -0.718 30.740 32.500 -1.738 0.000 0.718 33 K HN 0.374 nan 8.250 nan 0.000 0.443 34 F N 1.054 120.807 119.950 -0.328 0.000 2.456 34 F HA 0.106 4.625 4.527 -0.014 0.000 0.298 34 F C 2.135 177.879 175.800 -0.092 0.000 1.104 34 F CA 0.610 58.507 58.000 -0.172 0.000 1.435 34 F CB -0.134 38.797 39.000 -0.116 0.000 1.078 34 F HN 0.109 nan 8.300 nan 0.000 0.546 35 E N -0.243 119.988 120.200 0.052 0.000 2.060 35 E HA -0.052 4.289 4.350 -0.016 0.000 0.189 35 E C 1.992 178.622 176.600 0.050 0.000 0.974 35 E CA 1.609 58.062 56.400 0.089 0.000 0.808 35 E CB -0.256 29.515 29.700 0.117 0.000 0.768 35 E HN 0.396 nan 8.360 nan 0.000 0.453 36 S N -0.742 114.953 115.700 -0.007 0.000 2.733 36 S HA 0.104 4.564 4.470 -0.016 0.000 0.247 36 S C 0.488 175.059 174.600 -0.048 0.000 1.043 36 S CA 0.212 58.416 58.200 0.007 0.000 1.066 36 S CB 0.287 63.524 63.200 0.062 0.000 1.045 36 S HN 0.087 nan 8.310 nan 0.000 0.586 37 N N 1.069 119.647 118.700 -0.203 0.000 2.747 37 N HA -0.218 4.513 4.740 -0.016 0.000 0.249 37 N C -0.464 174.925 175.510 -0.203 0.000 1.107 37 N CA 0.894 53.745 53.050 -0.333 0.000 0.707 37 N CB -2.383 36.021 38.487 -0.138 0.000 1.054 37 N HN 0.547 nan 8.380 nan 0.000 0.555 38 F N -3.776 116.155 119.950 -0.031 0.000 2.988 38 F HA -0.259 4.258 4.527 -0.016 0.000 0.287 38 F C 0.715 176.573 175.800 0.096 0.000 0.781 38 F CA 0.730 58.736 58.000 0.010 0.000 1.221 38 F CB -2.146 36.870 39.000 0.027 0.000 1.392 38 F HN 0.430 nan 8.300 nan 0.000 0.425 39 N N 0.755 119.584 118.700 0.215 0.000 2.437 39 N HA 0.331 5.062 4.740 -0.016 0.000 0.259 39 N C 1.144 176.754 175.510 0.166 0.000 0.983 39 N CA 0.515 53.668 53.050 0.173 0.000 0.937 39 N CB 1.267 39.817 38.487 0.105 0.000 1.122 39 N HN 0.185 nan 8.380 nan 0.000 0.499 40 T N 0.745 115.415 114.554 0.193 0.000 2.962 40 T HA -0.128 4.213 4.350 -0.016 0.000 0.270 40 T C 0.967 175.750 174.700 0.138 0.000 1.088 40 T CA 1.204 63.409 62.100 0.175 0.000 1.127 40 T CB -0.092 68.894 68.868 0.196 0.000 0.883 40 T HN 0.583 nan 8.240 nan 0.000 0.493 41 Q N 0.861 120.729 119.800 0.114 0.000 2.403 41 Q HA 0.452 4.783 4.340 -0.016 0.000 0.203 41 Q C 0.760 176.813 176.000 0.088 0.000 0.932 41 Q CA -0.189 55.674 55.803 0.100 0.000 0.945 41 Q CB 0.132 28.915 28.738 0.076 0.000 1.045 41 Q HN 0.695 nan 8.270 nan 0.000 0.511 42 A N 1.810 124.681 122.820 0.084 0.000 2.488 42 A HA 0.294 4.605 4.320 -0.016 0.000 0.249 42 A C 0.391 177.989 177.584 0.023 0.000 1.083 42 A CA 0.201 52.270 52.037 0.053 0.000 0.768 42 A CB 0.148 19.180 19.000 0.054 0.000 1.017 42 A HN 0.222 nan 8.150 nan 0.000 0.496 43 T N 0.393 114.928 114.554 -0.032 0.000 2.909 43 T HA 0.717 5.058 4.350 -0.016 0.000 0.299 43 T C -0.960 173.667 174.700 -0.122 0.000 1.073 43 T CA -1.078 60.930 62.100 -0.153 0.000 0.999 43 T CB 1.614 70.370 68.868 -0.188 0.000 1.098 43 T HN 0.566 nan 8.240 nan 0.000 0.477 44 N N 1.055 119.654 118.700 -0.168 0.000 2.503 44 N HA 0.311 5.041 4.740 -0.016 0.000 0.287 44 N C -1.259 174.186 175.510 -0.108 0.000 1.096 44 N CA -0.658 52.337 53.050 -0.093 0.000 0.936 44 N CB 3.216 41.679 38.487 -0.040 0.000 1.570 44 N HN 0.658 nan 8.380 nan 0.000 0.504 45 R N 1.454 121.909 120.500 -0.075 0.000 2.459 45 R HA 0.362 4.693 4.340 -0.016 0.000 0.281 45 R C -0.361 175.923 176.300 -0.025 0.000 1.050 45 R CA -0.358 55.709 56.100 -0.056 0.000 1.055 45 R CB 0.660 30.936 30.300 -0.039 0.000 1.045 45 R HN 0.475 nan 8.270 nan 0.000 0.495 46 N N 0.189 118.881 118.700 -0.013 0.000 2.459 46 N HA 0.099 4.830 4.740 -0.016 0.000 0.288 46 N C 0.594 176.105 175.510 0.003 0.000 1.186 46 N CA -0.183 52.869 53.050 0.003 0.000 0.917 46 N CB 1.709 40.207 38.487 0.018 0.000 1.219 46 N HN 0.702 nan 8.380 nan 0.000 0.525 47 T N -2.534 112.024 114.554 0.007 0.000 2.881 47 T HA -0.189 4.152 4.350 -0.016 0.000 0.270 47 T C 0.888 175.589 174.700 0.002 0.000 1.068 47 T CA 1.228 63.331 62.100 0.005 0.000 1.131 47 T CB -0.292 68.581 68.868 0.008 0.000 0.871 47 T HN 0.613 nan 8.240 nan 0.000 0.479 48 D N 1.277 121.679 120.400 0.004 0.000 2.352 48 D HA 0.193 4.824 4.640 -0.016 0.000 0.232 48 D C 1.666 177.955 176.300 -0.018 0.000 1.055 48 D CA 0.608 54.605 54.000 -0.006 0.000 0.891 48 D CB -0.853 39.946 40.800 -0.002 0.000 0.897 48 D HN 0.624 nan 8.370 nan 0.000 0.529 49 G N 0.050 108.844 108.800 -0.012 0.000 2.199 49 G HA2 -0.311 3.640 3.960 -0.016 0.000 0.254 49 G HA3 -0.311 3.640 3.960 -0.016 0.000 0.254 49 G C 0.498 175.391 174.900 -0.010 0.000 0.982 49 G CA 0.563 45.655 45.100 -0.013 0.000 0.632 49 G HN 0.849 nan 8.290 nan 0.000 0.529 50 S N -0.511 115.182 115.700 -0.012 0.000 2.655 50 S HA 0.764 5.225 4.470 -0.016 0.000 0.265 50 S C 0.005 174.615 174.600 0.015 0.000 1.240 50 S CA 0.736 58.938 58.200 0.004 0.000 0.986 50 S CB 2.039 65.233 63.200 -0.009 0.000 0.985 50 S HN 0.757 nan 8.310 nan 0.000 0.562 51 T N 1.172 115.751 114.554 0.042 0.000 2.909 51 T HA 0.462 4.802 4.350 -0.016 0.000 0.299 51 T C -1.676 172.946 174.700 -0.129 0.000 1.073 51 T CA -0.754 61.287 62.100 -0.098 0.000 0.999 51 T CB 1.455 70.191 68.868 -0.220 0.000 1.098 51 T HN 0.645 nan 8.240 nan 0.000 0.477 52 D N 1.433 121.703 120.400 -0.217 0.000 2.177 52 D HA 0.404 5.034 4.640 -0.016 0.000 0.247 52 D C -0.946 175.177 176.300 -0.295 0.000 1.063 52 D CA -0.042 53.909 54.000 -0.082 0.000 0.867 52 D CB 1.308 42.118 40.800 0.016 0.000 1.168 52 D HN 0.427 nan 8.370 nan 0.000 0.445 53 Y N 0.116 120.481 120.300 0.109 0.000 2.376 53 Y HA 0.486 5.026 4.550 -0.017 0.000 0.340 53 Y C 1.096 177.059 175.900 0.105 0.000 0.965 53 Y CA -0.324 57.834 58.100 0.097 0.000 1.078 53 Y CB 2.165 40.678 38.460 0.089 0.000 1.193 53 Y HN 0.668 nan 8.280 nan 0.000 0.452 54 G N 1.814 110.755 108.800 0.235 0.000 2.693 54 G HA2 -0.311 3.640 3.960 -0.016 0.000 0.226 54 G HA3 -0.311 3.640 3.960 -0.016 0.000 0.226 54 G C 0.516 175.509 174.900 0.154 0.000 1.354 54 G CA -0.049 45.161 45.100 0.184 0.000 0.873 54 G HN 0.790 nan 8.290 nan 0.000 0.562 55 I N -0.205 120.451 120.570 0.143 0.000 2.315 55 I HA -0.038 4.122 4.170 -0.016 0.000 0.251 55 I C 2.079 178.276 176.117 0.133 0.000 1.125 55 I CA 2.044 63.423 61.300 0.132 0.000 1.392 55 I CB -0.115 37.944 38.000 0.097 0.000 1.065 55 I HN 0.404 nan 8.210 nan 0.000 0.424 56 L N 0.204 121.521 121.223 0.156 0.000 2.857 56 L HA 0.224 4.555 4.340 -0.016 0.000 0.249 56 L C 0.058 177.149 176.870 0.369 0.000 1.172 56 L CA -0.187 54.765 54.840 0.185 0.000 0.980 56 L CB 0.076 42.215 42.059 0.133 0.000 1.299 56 L HN 0.140 nan 8.230 nan 0.000 0.535 57 Q N 1.233 121.190 119.800 0.261 0.000 2.443 57 Q HA -0.184 4.146 4.340 -0.016 0.000 0.337 57 Q C -0.146 176.010 176.000 0.259 0.000 1.401 57 Q CA 0.988 56.934 55.803 0.238 0.000 0.943 57 Q CB -1.595 27.269 28.738 0.211 0.000 1.177 57 Q HN 0.511 nan 8.270 nan 0.000 0.394 58 I N 1.059 121.790 120.570 0.268 0.000 2.496 58 I HA 0.047 4.207 4.170 -0.016 0.000 0.285 58 I C 1.339 177.652 176.117 0.328 0.000 1.080 58 I CA 0.030 61.468 61.300 0.230 0.000 1.404 58 I CB 0.504 38.617 38.000 0.187 0.000 1.403 58 I HN 0.179 nan 8.210 nan 0.000 0.539 59 N N 3.846 122.768 118.700 0.370 0.000 2.520 59 N HA 0.001 4.732 4.740 -0.016 0.000 0.273 59 N C 0.990 176.728 175.510 0.380 0.000 1.155 59 N CA -0.067 53.209 53.050 0.378 0.000 0.967 59 N CB 1.239 39.950 38.487 0.374 0.000 1.092 59 N HN 0.711 nan 8.380 nan 0.000 0.457 60 S N 3.230 119.095 115.700 0.276 0.000 2.522 60 S HA -0.058 4.403 4.470 -0.016 0.000 0.227 60 S C 1.698 176.275 174.600 -0.038 0.000 0.986 60 S CA 0.240 58.540 58.200 0.168 0.000 0.929 60 S CB 0.023 63.364 63.200 0.235 0.000 0.769 60 S HN 0.692 nan 8.310 nan 0.000 0.529 61 R N -0.359 120.047 120.500 -0.157 0.000 2.115 61 R HA 0.010 4.341 4.340 -0.016 0.000 0.226 61 R C 1.016 176.770 176.300 -0.909 0.000 1.100 61 R CA 1.601 57.355 56.100 -0.577 0.000 0.980 61 R CB -0.044 29.798 30.300 -0.763 0.000 0.875 61 R HN 0.639 nan 8.270 nan 0.000 0.445 62 W N -2.702 118.412 121.300 -0.311 0.000 3.283 62 W HA 0.250 4.900 4.660 -0.016 0.000 0.235 62 W C 1.212 177.265 176.519 -0.776 0.000 1.123 62 W CA -0.770 56.163 57.345 -0.687 0.000 1.534 62 W CB -0.320 28.425 29.460 -1.191 0.000 0.839 62 W HN -0.020 nan 8.180 nan 0.000 0.734 63 W N 0.554 121.975 121.300 0.202 0.000 2.683 63 W HA 0.246 4.897 4.660 -0.015 0.000 0.267 63 W C 0.945 177.496 176.519 0.052 0.000 1.243 63 W CA 0.341 57.755 57.345 0.115 0.000 1.380 63 W CB -0.449 29.072 29.460 0.102 0.000 1.063 63 W HN -0.280 nan 8.180 nan 0.000 0.599 64 c N -0.436 118.282 118.600 0.196 0.000 3.080 64 c HA 0.686 5.247 4.570 -0.016 0.000 0.307 64 c C -0.572 173.513 174.090 -0.009 0.000 1.311 64 c CA -1.380 54.993 56.329 0.074 0.000 1.533 64 c CB 0.990 43.519 42.510 0.032 0.000 1.970 64 c HN 0.200 nan 8.230 nan 0.000 0.467 65 N N 0.753 119.424 118.700 -0.049 0.000 2.424 65 N HA 0.452 5.183 4.740 -0.016 0.000 0.271 65 N C 0.062 175.513 175.510 -0.098 0.000 0.985 65 N CA -0.115 52.897 53.050 -0.062 0.000 0.921 65 N CB 1.024 39.482 38.487 -0.048 0.000 1.149 65 N HN 0.839 nan 8.380 nan 0.000 0.492 66 D N 2.324 122.680 120.400 -0.074 0.000 2.433 66 D HA 0.188 4.819 4.640 -0.016 0.000 0.211 66 D C 1.076 177.366 176.300 -0.016 0.000 1.114 66 D CA 0.166 54.127 54.000 -0.066 0.000 0.837 66 D CB -0.360 40.442 40.800 0.002 0.000 0.984 66 D HN 0.706 nan 8.370 nan 0.000 0.505 67 G N 2.083 110.869 108.800 -0.023 0.000 2.168 67 G HA2 -0.382 3.569 3.960 -0.016 0.000 0.263 67 G HA3 -0.382 3.569 3.960 -0.016 0.000 0.263 67 G C 0.822 175.717 174.900 -0.008 0.000 0.977 67 G CA 0.569 45.659 45.100 -0.017 0.000 0.659 67 G HN 0.672 nan 8.290 nan 0.000 0.533 68 R N -1.290 119.211 120.500 0.001 0.000 2.563 68 R HA 0.382 4.713 4.340 -0.016 0.000 0.443 68 R C -0.403 175.893 176.300 -0.007 0.000 0.956 68 R CA 0.219 56.322 56.100 0.003 0.000 1.141 68 R CB 0.022 30.336 30.300 0.023 0.000 1.553 68 R HN 0.147 nan 8.270 nan 0.000 0.577 69 T N 2.995 117.534 114.554 -0.026 0.000 3.060 69 T HA 0.340 4.681 4.350 -0.016 0.000 0.367 69 T C -2.652 171.995 174.700 -0.087 0.000 1.229 69 T CA -1.496 60.571 62.100 -0.054 0.000 1.104 69 T CB 1.635 70.467 68.868 -0.059 0.000 1.083 69 T HN 0.014 nan 8.240 nan 0.000 0.524 70 P HA 0.234 nan 4.420 nan 0.000 0.260 70 P C 1.073 178.298 177.300 -0.125 0.000 1.185 70 P CA 1.010 64.059 63.100 -0.084 0.000 0.763 70 P CB 0.190 31.851 31.700 -0.065 0.000 0.776 71 G N 1.990 110.713 108.800 -0.129 0.000 2.141 71 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.242 71 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.242 71 G C 0.467 175.217 174.900 -0.251 0.000 0.982 71 G CA 0.090 45.088 45.100 -0.170 0.000 0.662 71 G HN 0.760 nan 8.290 nan 0.000 0.527 72 S N -0.763 114.802 115.700 -0.226 0.000 2.568 72 S HA 0.416 4.877 4.470 -0.016 0.000 0.282 72 S C 1.678 176.142 174.600 -0.226 0.000 1.338 72 S CA 0.572 58.611 58.200 -0.268 0.000 1.045 72 S CB 0.674 63.773 63.200 -0.169 0.000 0.873 72 S HN 0.456 nan 8.310 nan 0.000 0.516 73 R N 1.981 122.329 120.500 -0.253 0.000 2.237 73 R HA 0.130 4.461 4.340 -0.016 0.000 0.195 73 R C 0.250 176.491 176.300 -0.098 0.000 0.956 73 R CA 0.330 56.339 56.100 -0.152 0.000 1.029 73 R CB -0.205 30.029 30.300 -0.110 0.000 0.972 73 R HN 0.828 nan 8.270 nan 0.000 0.493 74 N N 1.300 119.943 118.700 -0.094 0.000 2.705 74 N HA -0.181 4.550 4.740 -0.016 0.000 0.255 74 N C 0.212 175.732 175.510 0.016 0.000 1.008 74 N CA 0.206 53.243 53.050 -0.023 0.000 0.742 74 N CB -1.120 37.355 38.487 -0.021 0.000 0.906 74 N HN 0.255 nan 8.380 nan 0.000 0.541 75 L N -1.444 119.785 121.223 0.010 0.000 2.275 75 L HA -0.124 4.206 4.340 -0.016 0.000 0.215 75 L C 1.903 178.893 176.870 0.200 0.000 1.119 75 L CA 1.079 55.964 54.840 0.076 0.000 0.790 75 L CB -0.181 41.859 42.059 -0.030 0.000 0.919 75 L HN 0.489 nan 8.230 nan 0.000 0.443 76 c N -0.385 118.364 118.600 0.248 0.000 2.697 76 c HA 0.146 4.706 4.570 -0.016 0.000 0.267 76 c C 0.990 175.144 174.090 0.106 0.000 1.278 76 c CA -0.690 55.758 56.329 0.199 0.000 1.708 76 c CB -1.396 41.246 42.510 0.219 0.000 1.860 76 c HN 0.569 nan 8.230 nan 0.000 0.589 77 N N 1.848 120.596 118.700 0.080 0.000 2.696 77 N HA -0.179 4.551 4.740 -0.016 0.000 0.256 77 N C -0.732 174.796 175.510 0.029 0.000 1.031 77 N CA 1.467 54.542 53.050 0.042 0.000 0.730 77 N CB -1.096 37.413 38.487 0.037 0.000 0.894 77 N HN 0.764 nan 8.380 nan 0.000 0.544 78 I N -3.948 116.636 120.570 0.024 0.000 2.908 78 I HA 0.581 4.742 4.170 -0.016 0.000 0.300 78 I C -2.853 173.249 176.117 -0.025 0.000 1.385 78 I CA -2.060 59.242 61.300 0.003 0.000 1.004 78 I CB 2.780 40.786 38.000 0.010 0.000 1.309 78 I HN -0.258 nan 8.210 nan 0.000 0.449 79 P HA 0.170 nan 4.420 nan 0.000 0.279 79 P C 0.500 177.711 177.300 -0.148 0.000 1.239 79 P CA -0.215 62.833 63.100 -0.087 0.000 0.789 79 P CB 1.476 33.136 31.700 -0.067 0.000 0.933 80 c N 1.766 120.196 118.600 -0.283 0.000 2.403 80 c HA -0.140 4.420 4.570 -0.016 0.000 0.282 80 c C 2.928 176.753 174.090 -0.441 0.000 1.297 80 c CA 1.845 57.844 56.329 -0.550 0.000 1.785 80 c CB -1.957 39.754 42.510 -1.332 0.000 1.963 80 c HN 0.704 nan 8.230 nan 0.000 0.507 81 S N 1.852 117.389 115.700 -0.272 0.000 2.419 81 S HA -0.096 4.364 4.470 -0.016 0.000 0.233 81 S C 1.909 176.488 174.600 -0.036 0.000 1.016 81 S CA 1.260 59.401 58.200 -0.098 0.000 0.974 81 S CB -0.500 62.671 63.200 -0.048 0.000 0.786 81 S HN 0.669 nan 8.310 nan 0.000 0.492 82 A N 1.791 124.581 122.820 -0.049 0.000 2.070 82 A HA 0.206 4.516 4.320 -0.016 0.000 0.220 82 A C 2.090 179.681 177.584 0.011 0.000 1.159 82 A CA 1.002 53.031 52.037 -0.012 0.000 0.656 82 A CB -0.736 18.255 19.000 -0.016 0.000 0.800 82 A HN 0.585 nan 8.150 nan 0.000 0.453 83 L N -0.771 120.460 121.223 0.014 0.000 2.610 83 L HA 0.073 4.404 4.340 -0.016 0.000 0.232 83 L C 1.269 178.204 176.870 0.107 0.000 1.149 83 L CA 0.186 55.065 54.840 0.065 0.000 0.872 83 L CB -0.200 41.919 42.059 0.100 0.000 0.992 83 L HN 0.346 nan 8.230 nan 0.000 0.447 84 L N -1.723 119.560 121.223 0.100 0.000 2.640 84 L HA 0.167 4.498 4.340 -0.016 0.000 0.230 84 L C 1.235 178.161 176.870 0.093 0.000 1.123 84 L CA -0.164 54.748 54.840 0.120 0.000 0.900 84 L CB 0.208 42.349 42.059 0.136 0.000 1.146 84 L HN 0.055 nan 8.230 nan 0.000 0.484 85 S N 0.109 115.854 115.700 0.075 0.000 2.579 85 S HA 0.013 4.474 4.470 -0.016 0.000 0.275 85 S C 1.537 176.191 174.600 0.091 0.000 1.345 85 S CA 0.154 58.394 58.200 0.066 0.000 1.031 85 S CB 1.099 64.328 63.200 0.049 0.000 0.892 85 S HN 0.409 nan 8.310 nan 0.000 0.529 86 S N 1.856 117.599 115.700 0.073 0.000 2.447 86 S HA -0.048 4.412 4.470 -0.016 0.000 0.233 86 S C 0.439 175.123 174.600 0.139 0.000 1.006 86 S CA 0.422 58.670 58.200 0.081 0.000 0.957 86 S CB -0.266 62.934 63.200 -0.001 0.000 0.773 86 S HN 0.773 nan 8.310 nan 0.000 0.507 87 D N 2.013 122.474 120.400 0.102 0.000 2.313 87 D HA 0.194 4.825 4.640 -0.016 0.000 0.239 87 D C 0.931 177.272 176.300 0.068 0.000 1.142 87 D CA -0.682 53.379 54.000 0.101 0.000 0.847 87 D CB 0.826 41.667 40.800 0.069 0.000 1.082 87 D HN 0.469 nan 8.370 nan 0.000 0.480 88 I N 0.934 121.523 120.570 0.032 0.000 3.735 88 I HA 0.028 4.188 4.170 -0.016 0.000 0.310 88 I C 1.139 177.121 176.117 -0.226 0.000 1.270 88 I CA -0.268 60.981 61.300 -0.084 0.000 1.207 88 I CB -0.126 37.781 38.000 -0.155 0.000 1.013 88 I HN 0.070 nan 8.210 nan 0.000 0.452 89 T N 1.884 116.320 114.554 -0.197 0.000 2.665 89 T HA -0.214 4.127 4.350 -0.016 0.000 0.268 89 T C 2.164 176.786 174.700 -0.131 0.000 1.035 89 T CA 2.125 64.106 62.100 -0.197 0.000 1.151 89 T CB -0.257 68.624 68.868 0.021 0.000 0.862 89 T HN 0.647 nan 8.240 nan 0.000 0.438 90 A N 1.084 123.865 122.820 -0.065 0.000 1.902 90 A HA -0.087 4.224 4.320 -0.016 0.000 0.217 90 A C 2.641 180.190 177.584 -0.058 0.000 1.181 90 A CA 1.955 53.966 52.037 -0.043 0.000 0.623 90 A CB -0.886 18.107 19.000 -0.012 0.000 0.818 90 A HN 0.430 nan 8.150 nan 0.000 0.443 91 S N -0.564 115.100 115.700 -0.060 0.000 2.368 91 S HA -0.124 4.336 4.470 -0.016 0.000 0.225 91 S C 1.913 176.431 174.600 -0.137 0.000 1.030 91 S CA 1.441 59.611 58.200 -0.049 0.000 0.999 91 S CB -0.396 62.798 63.200 -0.010 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.535 122.311 119.914 -0.230 0.000 2.343 92 V HA -0.211 3.899 4.120 -0.016 0.000 0.247 92 V C 1.841 177.739 176.094 -0.327 0.000 1.051 92 V CA 1.774 63.855 62.300 -0.366 0.000 1.036 92 V CB -0.979 30.574 31.823 -0.449 0.000 0.654 92 V HN 0.507 nan 8.190 nan 0.000 0.451 93 N N -0.797 117.775 118.700 -0.214 0.000 2.120 93 N HA -0.230 4.500 4.740 -0.016 0.000 0.188 93 N C 1.926 177.354 175.510 -0.136 0.000 1.024 93 N CA 1.598 54.552 53.050 -0.161 0.000 0.852 93 N CB -0.333 38.105 38.487 -0.081 0.000 1.003 93 N HN 0.506 nan 8.380 nan 0.000 0.424 94 c N 0.869 119.407 118.600 -0.103 0.000 2.446 94 c HA 0.102 4.662 4.570 -0.016 0.000 0.277 94 c C 2.883 176.869 174.090 -0.174 0.000 1.275 94 c CA 0.849 57.129 56.329 -0.082 0.000 1.727 94 c CB -1.179 41.320 42.510 -0.018 0.000 2.010 94 c HN 0.478 nan 8.230 nan 0.000 0.486 95 A N 0.231 122.962 122.820 -0.148 0.000 1.933 95 A HA -0.189 4.122 4.320 -0.016 0.000 0.218 95 A C 2.199 179.732 177.584 -0.085 0.000 1.175 95 A CA 1.808 53.827 52.037 -0.030 0.000 0.628 95 A CB -0.589 18.368 19.000 -0.073 0.000 0.814 95 A HN 0.758 nan 8.150 nan 0.000 0.444 96 K N -0.120 120.110 120.400 -0.282 0.000 2.097 96 K HA -0.142 4.168 4.320 -0.016 0.000 0.206 96 K C 1.968 178.557 176.600 -0.018 0.000 1.049 96 K CA 1.587 57.686 56.287 -0.313 0.000 0.933 96 K CB -0.126 32.034 32.500 -0.567 0.000 0.717 96 K HN 0.474 nan 8.250 nan 0.000 0.442 97 K N 0.488 120.847 120.400 -0.068 0.000 2.103 97 K HA -0.039 4.271 4.320 -0.016 0.000 0.204 97 K C 2.133 178.660 176.600 -0.122 0.000 1.052 97 K CA 0.989 57.272 56.287 -0.008 0.000 0.945 97 K CB -0.087 32.447 32.500 0.057 0.000 0.722 97 K HN 0.122 nan 8.250 nan 0.000 0.443 98 I N 0.797 121.103 120.570 -0.440 0.000 2.142 98 I HA -0.243 3.918 4.170 -0.016 0.000 0.240 98 I C 2.412 178.379 176.117 -0.250 0.000 1.078 98 I CA 0.914 61.780 61.300 -0.724 0.000 1.343 98 I CB -0.344 36.981 38.000 -1.125 0.000 1.046 98 I HN -0.064 nan 8.210 nan 0.000 0.405 99 V N 0.082 120.004 119.914 0.013 0.000 2.720 99 V HA -0.219 3.892 4.120 -0.016 0.000 0.256 99 V C 2.145 178.324 176.094 0.141 0.000 1.082 99 V CA 2.096 64.486 62.300 0.151 0.000 1.101 99 V CB -0.120 31.937 31.823 0.390 0.000 0.693 99 V HN 0.375 nan 8.190 nan 0.000 0.479 100 S N -0.729 115.057 115.700 0.143 0.000 2.593 100 S HA -0.031 4.430 4.470 -0.016 0.000 0.217 100 S C 1.335 175.987 174.600 0.086 0.000 0.966 100 S CA 0.655 58.933 58.200 0.130 0.000 0.914 100 S CB -0.120 63.174 63.200 0.157 0.000 0.776 100 S HN 0.737 nan 8.310 nan 0.000 0.523 101 D N 0.804 121.243 120.400 0.066 0.000 2.371 101 D HA 0.107 4.738 4.640 -0.016 0.000 0.221 101 D C 1.463 177.785 176.300 0.037 0.000 0.986 101 D CA 1.085 55.131 54.000 0.076 0.000 0.899 101 D CB -0.078 40.802 40.800 0.133 0.000 0.902 101 D HN 0.445 nan 8.370 nan 0.000 0.530 102 G N -0.218 108.602 108.800 0.032 0.000 2.481 102 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.200 102 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.200 102 G C 1.110 176.024 174.900 0.024 0.000 1.012 102 G CA 0.025 45.139 45.100 0.023 0.000 0.676 102 G HN 0.216 nan 8.290 nan 0.000 0.488 103 N N 1.607 120.311 118.700 0.008 0.000 2.280 103 N HA 0.436 5.167 4.740 -0.016 0.000 0.192 103 N C 1.551 177.081 175.510 0.034 0.000 1.109 103 N CA 1.993 55.053 53.050 0.016 0.000 0.855 103 N CB 0.450 38.928 38.487 -0.016 0.000 0.974 103 N HN 1.416 nan 8.380 nan 0.000 0.482 104 G N 1.283 110.102 108.800 0.032 0.000 2.566 104 G HA2 -0.358 3.592 3.960 -0.016 0.000 0.280 104 G HA3 -0.358 3.592 3.960 -0.016 0.000 0.280 104 G C 0.777 175.546 174.900 -0.219 0.000 1.225 104 G CA 0.335 45.449 45.100 0.022 0.000 0.966 104 G HN 0.222 nan 8.290 nan 0.000 0.560 105 M N 1.583 120.781 119.600 -0.670 0.000 2.659 105 M HA 0.038 4.508 4.480 -0.016 0.000 0.243 105 M C 1.961 178.140 176.300 -0.203 0.000 1.111 105 M CA 0.465 55.230 55.300 -0.892 0.000 1.070 105 M CB -0.358 30.748 32.600 -2.490 0.000 1.525 105 M HN 0.468 nan 8.290 nan 0.000 0.517 106 N N 1.045 119.780 118.700 0.058 0.000 2.519 106 N HA -0.069 4.662 4.740 -0.016 0.000 0.186 106 N C 1.592 177.172 175.510 0.117 0.000 1.062 106 N CA 0.962 54.175 53.050 0.272 0.000 0.910 106 N CB -0.020 38.595 38.487 0.213 0.000 0.958 106 N HN 0.349 nan 8.380 nan 0.000 0.445 107 A N 0.178 122.966 122.820 -0.054 0.000 2.019 107 A HA -0.103 4.207 4.320 -0.016 0.000 0.219 107 A C 0.670 178.073 177.584 -0.301 0.000 1.164 107 A CA 0.542 52.408 52.037 -0.286 0.000 0.644 107 A CB -0.190 18.418 19.000 -0.654 0.000 0.805 107 A HN 0.283 nan 8.150 nan 0.000 0.449 108 W N -0.148 121.143 121.300 -0.015 0.000 2.283 108 W HA 0.356 5.007 4.660 -0.015 0.000 0.317 108 W C 1.085 177.675 176.519 0.118 0.000 1.042 108 W CA -0.785 56.583 57.345 0.037 0.000 1.348 108 W CB 1.153 30.608 29.460 -0.007 0.000 1.216 108 W HN 0.040 nan 8.180 nan 0.000 0.404 109 V N 4.882 124.937 119.914 0.235 0.000 2.392 109 V HA -0.319 3.792 4.120 -0.016 0.000 0.249 109 V C 2.005 178.193 176.094 0.156 0.000 1.059 109 V CA 3.040 65.437 62.300 0.163 0.000 1.051 109 V CB -0.322 31.561 31.823 0.099 0.000 0.658 109 V HN 0.603 nan 8.190 nan 0.000 0.455 110 A N -1.338 121.599 122.820 0.195 0.000 1.969 110 A HA -0.236 4.075 4.320 -0.016 0.000 0.218 110 A C 1.913 179.582 177.584 0.142 0.000 1.169 110 A CA 1.749 53.870 52.037 0.140 0.000 0.635 110 A CB -0.972 18.140 19.000 0.187 0.000 0.810 110 A HN 0.868 nan 8.150 nan 0.000 0.445 111 W N 0.573 121.913 121.300 0.067 0.000 2.378 111 W HA -0.138 4.512 4.660 -0.016 0.000 0.313 111 W C 2.393 178.919 176.519 0.012 0.000 1.197 111 W CA 1.925 59.274 57.345 0.006 0.000 1.304 111 W CB -0.277 29.145 29.460 -0.064 0.000 1.148 111 W HN 0.264 nan 8.180 nan 0.000 0.494 112 R N 0.148 120.691 120.500 0.073 0.000 2.091 112 R HA -0.202 4.129 4.340 -0.016 0.000 0.238 112 R C 1.795 177.961 176.300 -0.223 0.000 1.136 112 R CA 2.007 58.028 56.100 -0.132 0.000 0.959 112 R CB -0.552 29.815 30.300 0.112 0.000 0.856 112 R HN 0.198 nan 8.270 nan 0.000 0.437 113 N N -0.157 118.466 118.700 -0.128 0.000 2.415 113 N HA -0.036 4.694 4.740 -0.016 0.000 0.176 113 N C 0.944 176.333 175.510 -0.202 0.000 1.042 113 N CA 0.913 53.877 53.050 -0.143 0.000 0.902 113 N CB 0.256 38.688 38.487 -0.092 0.000 0.986 113 N HN 0.302 nan 8.380 nan 0.000 0.447 114 R N -1.553 118.802 120.500 -0.242 0.000 2.517 114 R HA 0.339 4.669 4.340 -0.016 0.000 0.265 114 R C 0.951 177.145 176.300 -0.178 0.000 0.921 114 R CA 0.014 55.937 56.100 -0.295 0.000 1.054 114 R CB 0.443 30.385 30.300 -0.596 0.000 1.340 114 R HN 0.106 nan 8.270 nan 0.000 0.551 115 c N 0.601 119.038 118.600 -0.273 0.000 2.478 115 c HA 0.184 4.745 4.570 -0.016 0.000 0.397 115 c C 1.019 174.829 174.090 -0.467 0.000 1.360 115 c CA -0.452 55.725 56.329 -0.252 0.000 2.191 115 c CB 0.082 42.438 42.510 -0.257 0.000 2.654 115 c HN 0.273 nan 8.230 nan 0.000 0.548 116 K N 1.379 121.191 120.400 -0.980 0.000 2.491 116 K HA 0.270 4.581 4.320 -0.016 0.000 0.279 116 K C 1.073 177.460 176.600 -0.356 0.000 1.026 116 K CA 1.269 57.013 56.287 -0.904 0.000 1.070 116 K CB -0.256 31.600 32.500 -1.072 0.000 0.887 116 K HN 0.671 nan 8.250 nan 0.000 0.481 117 G N 2.656 111.349 108.800 -0.179 0.000 2.153 117 G HA2 -0.285 3.666 3.960 -0.016 0.000 0.252 117 G HA3 -0.285 3.666 3.960 -0.016 0.000 0.252 117 G C 0.088 174.961 174.900 -0.044 0.000 0.994 117 G CA 0.712 45.766 45.100 -0.078 0.000 0.698 117 G HN 0.848 nan 8.290 nan 0.000 0.521 118 T N -3.186 111.355 114.554 -0.021 0.000 2.927 118 T HA 0.580 4.920 4.350 -0.016 0.000 0.286 118 T C -0.260 174.482 174.700 0.071 0.000 1.040 118 T CA 0.049 62.165 62.100 0.026 0.000 1.010 118 T CB 2.212 71.114 68.868 0.057 0.000 1.177 118 T HN 0.041 nan 8.240 nan 0.000 0.546 119 D N 1.076 121.518 120.400 0.070 0.000 2.508 119 D HA 0.213 4.844 4.640 -0.016 0.000 0.224 119 D C 1.637 178.016 176.300 0.131 0.000 1.171 119 D CA -0.259 53.785 54.000 0.074 0.000 1.006 119 D CB -0.192 40.624 40.800 0.027 0.000 1.073 119 D HN 0.536 nan 8.370 nan 0.000 0.513 120 V N 1.101 121.143 119.914 0.214 0.000 2.867 120 V HA -0.251 3.859 4.120 -0.016 0.000 0.260 120 V C 1.699 177.990 176.094 0.329 0.000 1.099 120 V CA 1.230 63.759 62.300 0.381 0.000 1.122 120 V CB -0.805 31.229 31.823 0.351 0.000 0.708 120 V HN 0.305 nan 8.190 nan 0.000 0.490 121 Q N 1.651 121.562 119.800 0.185 0.000 2.226 121 Q HA 0.073 4.404 4.340 -0.016 0.000 0.204 121 Q C 2.398 178.455 176.000 0.095 0.000 0.975 121 Q CA 1.823 57.711 55.803 0.142 0.000 0.866 121 Q CB -0.753 28.039 28.738 0.090 0.000 0.915 121 Q HN 0.749 nan 8.270 nan 0.000 0.440 122 A N -0.139 122.686 122.820 0.008 0.000 2.024 122 A HA -0.186 4.125 4.320 -0.016 0.000 0.220 122 A C 1.388 178.865 177.584 -0.179 0.000 1.164 122 A CA 1.135 53.087 52.037 -0.142 0.000 0.643 122 A CB -0.953 17.873 19.000 -0.289 0.000 0.806 122 A HN 0.599 nan 8.150 nan 0.000 0.451 123 W N -0.026 121.324 121.300 0.083 0.000 2.525 123 W HA 0.068 4.717 4.660 -0.017 0.000 0.259 123 W C 1.687 178.250 176.519 0.074 0.000 1.253 123 W CA 0.865 58.265 57.345 0.092 0.000 1.262 123 W CB -0.095 29.436 29.460 0.120 0.000 1.122 123 W HN 0.522 nan 8.180 nan 0.000 0.607 124 I N -2.454 118.255 120.570 0.231 0.000 4.154 124 I HA 0.328 4.489 4.170 -0.016 0.000 0.334 124 I C 1.065 177.234 176.117 0.087 0.000 1.371 124 I CA -0.613 60.781 61.300 0.156 0.000 1.110 124 I CB -0.365 37.728 38.000 0.155 0.000 1.085 124 I HN -0.326 nan 8.210 nan 0.000 0.398 125 R N 2.374 122.910 120.500 0.059 0.000 2.585 125 R HA 0.244 4.575 4.340 -0.016 0.000 0.275 125 R C 1.252 177.564 176.300 0.020 0.000 1.018 125 R CA 1.609 57.723 56.100 0.025 0.000 1.072 125 R CB 0.264 30.558 30.300 -0.009 0.000 0.953 125 R HN 0.583 nan 8.270 nan 0.000 0.419 126 G N 2.575 111.386 108.800 0.017 0.000 2.179 126 G HA2 -0.295 3.655 3.960 -0.016 0.000 0.260 126 G HA3 -0.295 3.655 3.960 -0.016 0.000 0.260 126 G C -0.043 174.867 174.900 0.017 0.000 0.977 126 G CA 0.148 45.256 45.100 0.013 0.000 0.641 126 G HN 0.674 nan 8.290 nan 0.000 0.533 127 c N 0.303 118.919 118.600 0.025 0.000 2.405 127 c HA 0.699 5.260 4.570 -0.016 0.000 0.365 127 c C 1.063 175.165 174.090 0.020 0.000 1.233 127 c CA -0.810 55.532 56.329 0.022 0.000 2.230 127 c CB 1.131 43.658 42.510 0.029 0.000 2.443 127 c HN 0.556 nan 8.230 nan 0.000 0.556 128 R N 2.398 122.906 120.500 0.013 0.000 2.248 128 R HA 0.588 4.919 4.340 -0.016 0.000 0.337 128 R C -0.880 175.429 176.300 0.013 0.000 1.106 128 R CA 0.063 56.170 56.100 0.012 0.000 0.959 128 R CB -0.156 30.148 30.300 0.006 0.000 1.075 128 R HN 0.719 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.081 42.059 0.036 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502