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 1t3p_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 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 2 V N 5.358 125.257 119.914 -0.024 0.000 2.334 2 V HA 0.369 4.483 4.120 -0.011 0.000 0.267 2 V C -0.239 175.867 176.094 0.019 0.000 1.040 2 V CA -0.458 61.886 62.300 0.074 0.000 0.866 2 V CB -0.093 31.778 31.823 0.080 0.000 1.019 2 V HN 0.546 nan 8.190 nan 0.000 0.468 3 F N 2.784 122.754 119.950 0.033 0.000 2.459 3 F HA 0.496 5.024 4.527 0.002 0.000 0.346 3 F C 1.391 177.132 175.800 -0.098 0.000 1.128 3 F CA 0.614 58.571 58.000 -0.072 0.000 1.268 3 F CB 0.722 39.610 39.000 -0.186 0.000 1.161 3 F HN 0.538 nan 8.300 nan 0.000 0.583 4 G N 2.242 111.075 108.800 0.055 0.000 2.539 4 G HA2 0.176 4.129 3.960 -0.011 0.000 0.258 4 G HA3 0.176 4.129 3.960 -0.011 0.000 0.258 4 G C 0.821 175.584 174.900 -0.229 0.000 1.202 4 G CA -0.570 44.525 45.100 -0.008 0.000 0.851 4 G HN 0.792 nan 8.290 nan 0.000 0.556 5 R N -0.042 120.329 120.500 -0.215 0.000 2.082 5 R HA -0.140 4.193 4.340 -0.011 0.000 0.234 5 R C 2.396 178.584 176.300 -0.187 0.000 1.136 5 R CA 2.250 58.159 56.100 -0.319 0.000 0.935 5 R CB -0.753 29.627 30.300 0.134 0.000 0.842 5 R HN 0.531 nan 8.270 nan 0.000 0.430 6 c N 0.720 119.290 118.600 -0.051 0.000 2.435 6 c HA -0.024 4.540 4.570 -0.011 0.000 0.279 6 c C 2.548 176.623 174.090 -0.025 0.000 1.321 6 c CA 0.708 57.026 56.329 -0.020 0.000 1.752 6 c CB -0.817 41.699 42.510 0.009 0.000 1.959 6 c HN 0.659 nan 8.230 nan 0.000 0.500 7 E N 0.580 120.775 120.200 -0.009 0.000 2.058 7 E HA -0.247 4.096 4.350 -0.011 0.000 0.194 7 E C 2.044 178.687 176.600 0.073 0.000 0.997 7 E CA 1.183 57.625 56.400 0.070 0.000 0.801 7 E CB -0.179 29.596 29.700 0.126 0.000 0.746 7 E HN 0.504 nan 8.360 nan 0.000 0.450 8 L N 0.794 121.963 121.223 -0.089 0.000 2.056 8 L HA -0.050 4.283 4.340 -0.011 0.000 0.207 8 L C 2.268 178.966 176.870 -0.286 0.000 1.078 8 L CA 2.048 56.633 54.840 -0.426 0.000 0.749 8 L CB -0.703 40.930 42.059 -0.710 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.416 122.300 122.820 -0.173 0.000 1.908 9 A HA -0.166 4.147 4.320 -0.011 0.000 0.218 9 A C 2.456 180.007 177.584 -0.055 0.000 1.181 9 A CA 1.987 53.977 52.037 -0.079 0.000 0.627 9 A CB -1.188 17.805 19.000 -0.011 0.000 0.818 9 A HN 0.564 nan 8.150 nan 0.000 0.445 10 A N -0.292 122.508 122.820 -0.035 0.000 1.902 10 A HA 0.182 4.496 4.320 -0.011 0.000 0.217 10 A C 2.515 180.097 177.584 -0.003 0.000 1.181 10 A CA 2.089 54.122 52.037 -0.006 0.000 0.623 10 A CB -1.012 17.997 19.000 0.015 0.000 0.818 10 A HN 1.063 nan 8.150 nan 0.000 0.443 11 A N -0.496 122.313 122.820 -0.018 0.000 1.902 11 A HA -0.116 4.197 4.320 -0.011 0.000 0.217 11 A C 2.259 179.832 177.584 -0.019 0.000 1.181 11 A CA 1.799 53.845 52.037 0.015 0.000 0.623 11 A CB -0.557 18.410 19.000 -0.055 0.000 0.818 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.892 118.613 119.600 -0.159 0.000 2.159 12 M HA -0.161 4.312 4.480 -0.011 0.000 0.263 12 M C 2.243 178.477 176.300 -0.110 0.000 1.063 12 M CA 2.013 57.199 55.300 -0.190 0.000 1.110 12 M CB -0.294 32.166 32.600 -0.234 0.000 1.374 12 M HN 0.501 nan 8.290 nan 0.000 0.411 13 K N 0.233 120.599 120.400 -0.056 0.000 2.057 13 K HA -0.127 4.186 4.320 -0.011 0.000 0.206 13 K C 2.225 178.811 176.600 -0.024 0.000 1.050 13 K CA 1.106 57.376 56.287 -0.030 0.000 0.935 13 K CB -0.000 32.496 32.500 -0.006 0.000 0.715 13 K HN 0.086 nan 8.250 nan 0.000 0.439 14 R N -0.054 120.443 120.500 -0.005 0.000 2.120 14 R HA -0.090 4.244 4.340 -0.011 0.000 0.234 14 R C 1.456 177.694 176.300 -0.104 0.000 1.123 14 R CA 1.235 57.312 56.100 -0.039 0.000 0.975 14 R CB -0.214 30.072 30.300 -0.023 0.000 0.866 14 R HN 0.488 nan 8.270 nan 0.000 0.446 15 H N -1.313 117.683 119.070 -0.122 0.000 2.533 15 H HA 0.086 4.635 4.556 -0.013 0.000 0.271 15 H C 0.751 175.965 175.328 -0.191 0.000 1.000 15 H CA 0.724 56.680 56.048 -0.154 0.000 1.149 15 H CB 0.622 30.270 29.762 -0.190 0.000 1.375 15 H HN 0.444 nan 8.280 nan 0.000 0.582 16 G N 1.091 109.845 108.800 -0.077 0.000 2.132 16 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.228 16 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.228 16 G C 0.955 175.779 174.900 -0.127 0.000 1.000 16 G CA 0.202 45.255 45.100 -0.078 0.000 0.693 16 G HN 0.392 nan 8.290 nan 0.000 0.515 17 L N 0.021 121.090 121.223 -0.256 0.000 2.446 17 L HA 0.181 4.515 4.340 -0.011 0.000 0.219 17 L C 1.252 178.037 176.870 -0.141 0.000 1.116 17 L CA 0.159 54.719 54.840 -0.466 0.000 0.844 17 L CB 0.029 41.489 42.059 -0.998 0.000 0.970 17 L HN 0.234 nan 8.230 nan 0.000 0.457 18 D N 1.218 121.614 120.400 -0.007 0.000 2.389 18 D HA -0.106 4.528 4.640 -0.011 0.000 0.263 18 D C 0.702 177.101 176.300 0.165 0.000 1.255 18 D CA 0.539 54.609 54.000 0.115 0.000 0.914 18 D CB 0.151 40.995 40.800 0.074 0.000 1.116 18 D HN 0.015 nan 8.370 nan 0.000 0.502 19 N N 2.566 121.417 118.700 0.251 0.000 2.782 19 N HA -0.298 4.436 4.740 -0.011 0.000 0.251 19 N C -1.053 174.591 175.510 0.224 0.000 1.101 19 N CA 0.342 53.518 53.050 0.211 0.000 0.764 19 N CB -1.977 36.573 38.487 0.105 0.000 1.122 19 N HN 0.527 nan 8.380 nan 0.000 0.561 20 Y N 1.860 122.291 120.300 0.218 0.000 2.526 20 Y HA 0.157 4.701 4.550 -0.010 0.000 0.330 20 Y C 1.275 177.376 175.900 0.334 0.000 1.156 20 Y CA 0.335 58.543 58.100 0.180 0.000 1.419 20 Y CB 0.479 38.950 38.460 0.018 0.000 1.250 20 Y HN 0.117 nan 8.280 nan 0.000 0.540 21 R N 4.007 124.352 120.500 -0.258 0.000 3.610 21 R HA -0.236 4.098 4.340 -0.011 0.000 0.274 21 R C 0.998 177.332 176.300 0.058 0.000 1.123 21 R CA 1.053 57.144 56.100 -0.016 0.000 0.747 21 R CB -2.131 28.302 30.300 0.222 0.000 1.149 21 R HN 1.364 nan 8.270 nan 0.000 0.471 22 G N -1.429 107.371 108.800 -0.001 0.000 2.162 22 G HA2 -0.366 3.588 3.960 -0.011 0.000 0.260 22 G HA3 -0.366 3.588 3.960 -0.011 0.000 0.260 22 G C -0.225 174.561 174.900 -0.191 0.000 0.976 22 G CA 0.520 45.553 45.100 -0.112 0.000 0.655 22 G HN 0.417 nan 8.290 nan 0.000 0.533 23 Y N 2.259 122.639 120.300 0.133 0.000 2.404 23 Y HA 0.514 5.058 4.550 -0.011 0.000 0.344 23 Y C 1.264 177.291 175.900 0.212 0.000 0.970 23 Y CA -0.220 57.929 58.100 0.082 0.000 1.180 23 Y CB 1.121 39.491 38.460 -0.151 0.000 1.138 23 Y HN 0.377 nan 8.280 nan 0.000 0.510 24 S N 2.468 118.310 115.700 0.238 0.000 2.576 24 S HA -0.028 4.436 4.470 -0.011 0.000 0.272 24 S C 1.184 175.980 174.600 0.328 0.000 1.352 24 S CA -0.743 57.599 58.200 0.237 0.000 1.021 24 S CB 0.751 64.047 63.200 0.160 0.000 0.887 24 S HN 0.758 nan 8.310 nan 0.000 0.542 25 L N 2.751 124.151 121.223 0.295 0.000 2.043 25 L HA 0.037 4.371 4.340 -0.011 0.000 0.212 25 L C 2.446 179.479 176.870 0.272 0.000 1.075 25 L CA 2.501 57.525 54.840 0.306 0.000 0.752 25 L CB -1.570 40.592 42.059 0.171 0.000 0.891 25 L HN 1.009 nan 8.230 nan 0.000 0.432 26 G N -1.031 107.906 108.800 0.230 0.000 2.432 26 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.219 26 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.219 26 G C 1.486 176.498 174.900 0.186 0.000 1.135 26 G CA 0.771 46.021 45.100 0.250 0.000 0.767 26 G HN 0.487 nan 8.290 nan 0.000 0.550 27 N N 0.198 118.984 118.700 0.144 0.000 2.120 27 N HA -0.117 4.616 4.740 -0.011 0.000 0.188 27 N C 1.970 177.353 175.510 -0.212 0.000 1.024 27 N CA 1.242 54.323 53.050 0.052 0.000 0.852 27 N CB -0.268 38.211 38.487 -0.013 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.102 122.347 121.300 -0.091 0.000 2.409 28 W HA -0.014 4.639 4.660 -0.011 0.000 0.299 28 W C 2.363 178.739 176.519 -0.238 0.000 1.203 28 W CA 0.018 57.213 57.345 -0.251 0.000 1.298 28 W CB -0.731 28.585 29.460 -0.239 0.000 1.127 28 W HN -0.200 nan 8.180 nan 0.000 0.528 29 V N -0.287 119.657 119.914 0.050 0.000 2.307 29 V HA -0.342 3.772 4.120 -0.011 0.000 0.245 29 V C 2.209 178.116 176.094 -0.311 0.000 1.045 29 V CA 1.759 64.041 62.300 -0.029 0.000 1.024 29 V CB -1.297 30.569 31.823 0.072 0.000 0.651 29 V HN 0.430 nan 8.190 nan 0.000 0.449 30 c N 0.483 118.727 118.600 -0.593 0.000 2.413 30 c HA -0.143 4.420 4.570 -0.011 0.000 0.276 30 c C 3.108 176.861 174.090 -0.562 0.000 1.236 30 c CA 0.973 56.647 56.329 -1.093 0.000 1.735 30 c CB -1.243 40.844 42.510 -0.706 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.378 123.052 122.820 -0.243 0.000 1.883 31 A HA 0.049 4.363 4.320 -0.011 0.000 0.217 31 A C 2.489 179.935 177.584 -0.231 0.000 1.186 31 A CA 2.433 54.369 52.037 -0.169 0.000 0.624 31 A CB -1.242 17.542 19.000 -0.361 0.000 0.822 31 A HN 0.890 nan 8.150 nan 0.000 0.444 32 A N -0.221 122.462 122.820 -0.229 0.000 1.933 32 A HA -0.137 4.177 4.320 -0.011 0.000 0.218 32 A C 2.052 179.455 177.584 -0.302 0.000 1.175 32 A CA 2.354 54.309 52.037 -0.138 0.000 0.628 32 A CB -0.405 18.612 19.000 0.029 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 K N -0.615 119.384 120.400 -0.669 0.000 2.032 33 K HA -0.113 4.201 4.320 -0.011 0.000 0.209 33 K C 1.256 177.344 176.600 -0.855 0.000 1.048 33 K CA 1.916 57.410 56.287 -1.322 0.000 0.927 33 K CB -0.573 30.846 32.500 -1.803 0.000 0.712 33 K HN 0.354 nan 8.250 nan 0.000 0.441 34 F N 1.111 120.846 119.950 -0.358 0.000 2.569 34 F HA 0.153 4.674 4.527 -0.009 0.000 0.295 34 F C 2.045 177.778 175.800 -0.111 0.000 1.115 34 F CA 0.467 58.349 58.000 -0.197 0.000 1.450 34 F CB -0.127 38.786 39.000 -0.144 0.000 1.107 34 F HN 0.069 nan 8.300 nan 0.000 0.563 35 E N -0.147 120.071 120.200 0.029 0.000 2.076 35 E HA -0.078 4.265 4.350 -0.011 0.000 0.190 35 E C 1.932 178.548 176.600 0.026 0.000 0.979 35 E CA 1.672 58.108 56.400 0.061 0.000 0.807 35 E CB -0.294 29.452 29.700 0.076 0.000 0.761 35 E HN 0.403 nan 8.360 nan 0.000 0.454 36 S N -0.830 114.849 115.700 -0.036 0.000 2.787 36 S HA 0.094 4.557 4.470 -0.011 0.000 0.255 36 S C 0.459 175.025 174.600 -0.057 0.000 1.051 36 S CA 0.069 58.261 58.200 -0.014 0.000 1.124 36 S CB 0.190 63.408 63.200 0.032 0.000 1.104 36 S HN 0.042 nan 8.310 nan 0.000 0.623 37 N N 1.352 119.935 118.700 -0.196 0.000 2.721 37 N HA -0.228 4.506 4.740 -0.011 0.000 0.249 37 N C -0.496 174.917 175.510 -0.162 0.000 1.072 37 N CA 0.925 53.792 53.050 -0.306 0.000 0.710 37 N CB -2.311 36.100 38.487 -0.126 0.000 0.993 37 N HN 0.598 nan 8.380 nan 0.000 0.547 38 F N -3.782 116.152 119.950 -0.026 0.000 2.988 38 F HA -0.266 4.255 4.527 -0.011 0.000 0.287 38 F C 0.786 176.651 175.800 0.108 0.000 0.781 38 F CA 0.624 58.640 58.000 0.027 0.000 1.221 38 F CB -2.082 36.959 39.000 0.068 0.000 1.392 38 F HN 0.382 nan 8.300 nan 0.000 0.425 39 N N 0.873 119.699 118.700 0.210 0.000 2.457 39 N HA 0.264 4.997 4.740 -0.011 0.000 0.250 39 N C 1.222 176.821 175.510 0.149 0.000 0.982 39 N CA 0.619 53.767 53.050 0.164 0.000 0.941 39 N CB 1.231 39.777 38.487 0.099 0.000 1.120 39 N HN 0.224 nan 8.380 nan 0.000 0.505 40 T N 0.804 115.463 114.554 0.176 0.000 2.881 40 T HA -0.148 4.196 4.350 -0.011 0.000 0.270 40 T C 1.001 175.770 174.700 0.115 0.000 1.068 40 T CA 1.243 63.432 62.100 0.150 0.000 1.131 40 T CB -0.064 68.905 68.868 0.169 0.000 0.871 40 T HN 0.570 nan 8.240 nan 0.000 0.479 41 Q N 0.915 120.773 119.800 0.097 0.000 2.403 41 Q HA 0.448 4.781 4.340 -0.011 0.000 0.203 41 Q C 0.787 176.832 176.000 0.074 0.000 0.932 41 Q CA -0.146 55.708 55.803 0.085 0.000 0.945 41 Q CB 0.069 28.846 28.738 0.065 0.000 1.045 41 Q HN 0.703 nan 8.270 nan 0.000 0.511 42 A N 1.937 124.799 122.820 0.070 0.000 2.520 42 A HA 0.237 4.550 4.320 -0.011 0.000 0.245 42 A C 0.432 178.024 177.584 0.014 0.000 1.072 42 A CA 0.249 52.311 52.037 0.041 0.000 0.761 42 A CB 0.063 19.089 19.000 0.044 0.000 1.004 42 A HN 0.228 nan 8.150 nan 0.000 0.499 43 T N 0.508 115.039 114.554 -0.038 0.000 2.893 43 T HA 0.701 5.044 4.350 -0.011 0.000 0.291 43 T C -0.787 173.837 174.700 -0.127 0.000 1.028 43 T CA -0.955 61.052 62.100 -0.155 0.000 0.995 43 T CB 1.342 70.085 68.868 -0.207 0.000 1.051 43 T HN 0.606 nan 8.240 nan 0.000 0.470 44 N N 0.383 118.982 118.700 -0.168 0.000 2.397 44 N HA 0.505 5.239 4.740 -0.011 0.000 0.291 44 N C -1.298 174.144 175.510 -0.114 0.000 1.065 44 N CA -0.851 52.139 53.050 -0.100 0.000 0.884 44 N CB 2.148 40.609 38.487 -0.044 0.000 1.551 44 N HN 0.562 nan 8.380 nan 0.000 0.487 45 R N 1.426 121.877 120.500 -0.081 0.000 2.298 45 R HA 0.304 4.638 4.340 -0.011 0.000 0.310 45 R C -0.693 175.587 176.300 -0.034 0.000 1.068 45 R CA -0.191 55.872 56.100 -0.062 0.000 0.957 45 R CB 0.066 30.340 30.300 -0.044 0.000 1.003 45 R HN 0.602 nan 8.270 nan 0.000 0.454 46 N N 0.446 119.131 118.700 -0.024 0.000 2.493 46 N HA 0.083 4.817 4.740 -0.011 0.000 0.275 46 N C 0.593 176.097 175.510 -0.010 0.000 1.186 46 N CA -0.125 52.921 53.050 -0.008 0.000 0.978 46 N CB 1.171 39.660 38.487 0.003 0.000 1.184 46 N HN 0.675 nan 8.380 nan 0.000 0.487 47 T N -2.823 111.729 114.554 -0.004 0.000 2.962 47 T HA -0.154 4.189 4.350 -0.011 0.000 0.270 47 T C 0.997 175.690 174.700 -0.011 0.000 1.088 47 T CA 0.942 63.038 62.100 -0.006 0.000 1.127 47 T CB -0.317 68.549 68.868 -0.002 0.000 0.883 47 T HN 0.668 nan 8.240 nan 0.000 0.493 48 D N 1.095 121.487 120.400 -0.014 0.000 2.363 48 D HA 0.213 4.847 4.640 -0.011 0.000 0.226 48 D C 1.693 177.972 176.300 -0.034 0.000 1.020 48 D CA 0.655 54.640 54.000 -0.025 0.000 0.892 48 D CB -0.729 40.052 40.800 -0.032 0.000 0.900 48 D HN 0.564 nan 8.370 nan 0.000 0.531 49 G N -0.104 108.680 108.800 -0.026 0.000 2.213 49 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.236 49 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.236 49 G C 0.485 175.372 174.900 -0.022 0.000 0.991 49 G CA 0.347 45.433 45.100 -0.024 0.000 0.629 49 G HN 0.844 nan 8.290 nan 0.000 0.517 50 S N -0.157 115.526 115.700 -0.029 0.000 2.608 50 S HA 0.671 5.135 4.470 -0.011 0.000 0.261 50 S C 0.071 174.673 174.600 0.002 0.000 1.314 50 S CA 0.932 59.126 58.200 -0.011 0.000 0.992 50 S CB 1.774 64.952 63.200 -0.036 0.000 0.935 50 S HN 0.780 nan 8.310 nan 0.000 0.564 51 T N 1.327 115.902 114.554 0.035 0.000 2.900 51 T HA 0.484 4.828 4.350 -0.011 0.000 0.295 51 T C -1.591 173.057 174.700 -0.086 0.000 1.044 51 T CA -0.725 61.315 62.100 -0.100 0.000 0.995 51 T CB 1.471 70.199 68.868 -0.234 0.000 1.072 51 T HN 0.634 nan 8.240 nan 0.000 0.473 52 D N 1.301 121.596 120.400 -0.176 0.000 2.177 52 D HA 0.463 5.097 4.640 -0.011 0.000 0.247 52 D C -0.977 175.187 176.300 -0.226 0.000 1.063 52 D CA -0.020 53.958 54.000 -0.036 0.000 0.867 52 D CB 1.033 41.856 40.800 0.038 0.000 1.168 52 D HN 0.413 nan 8.370 nan 0.000 0.445 53 Y N 0.213 120.573 120.300 0.099 0.000 2.391 53 Y HA 0.526 5.069 4.550 -0.012 0.000 0.341 53 Y C 1.026 176.978 175.900 0.087 0.000 0.965 53 Y CA -0.422 57.728 58.100 0.083 0.000 1.067 53 Y CB 2.196 40.702 38.460 0.077 0.000 1.199 53 Y HN 0.648 nan 8.280 nan 0.000 0.450 54 G N 1.830 110.754 108.800 0.208 0.000 2.698 54 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.225 54 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.225 54 G C 0.479 175.447 174.900 0.113 0.000 1.345 54 G CA -0.178 45.013 45.100 0.153 0.000 0.871 54 G HN 0.821 nan 8.290 nan 0.000 0.540 55 I N -0.189 120.432 120.570 0.084 0.000 2.567 55 I HA 0.047 4.211 4.170 -0.011 0.000 0.257 55 I C 1.894 178.028 176.117 0.028 0.000 1.184 55 I CA 1.314 62.647 61.300 0.055 0.000 1.451 55 I CB -0.126 37.884 38.000 0.016 0.000 1.089 55 I HN 0.356 nan 8.210 nan 0.000 0.441 56 L N 0.279 121.538 121.223 0.059 0.000 2.857 56 L HA 0.193 4.527 4.340 -0.011 0.000 0.249 56 L C 0.061 177.120 176.870 0.315 0.000 1.172 56 L CA -0.148 54.750 54.840 0.096 0.000 0.980 56 L CB 0.280 42.356 42.059 0.029 0.000 1.299 56 L HN 0.164 nan 8.230 nan 0.000 0.535 57 Q N 1.012 120.947 119.800 0.226 0.000 2.439 57 Q HA -0.185 4.149 4.340 -0.011 0.000 0.325 57 Q C -0.150 176.009 176.000 0.265 0.000 1.372 57 Q CA 0.971 56.907 55.803 0.222 0.000 0.909 57 Q CB -1.654 27.196 28.738 0.186 0.000 1.167 57 Q HN 0.508 nan 8.270 nan 0.000 0.418 58 I N 1.121 121.859 120.570 0.280 0.000 2.529 58 I HA 0.066 4.229 4.170 -0.011 0.000 0.284 58 I C 1.052 177.376 176.117 0.345 0.000 1.082 58 I CA -0.143 61.310 61.300 0.255 0.000 1.406 58 I CB 0.619 38.737 38.000 0.196 0.000 1.405 58 I HN 0.085 nan 8.210 nan 0.000 0.548 59 N N 3.550 122.495 118.700 0.408 0.000 2.438 59 N HA 0.087 4.820 4.740 -0.011 0.000 0.282 59 N C 0.815 176.534 175.510 0.349 0.000 1.037 59 N CA -0.300 52.967 53.050 0.361 0.000 0.942 59 N CB 1.520 40.200 38.487 0.322 0.000 1.136 59 N HN 0.604 nan 8.380 nan 0.000 0.481 60 S N 3.007 118.868 115.700 0.268 0.000 2.507 60 S HA -0.127 4.337 4.470 -0.011 0.000 0.235 60 S C 1.706 176.276 174.600 -0.050 0.000 0.988 60 S CA 0.393 58.680 58.200 0.144 0.000 0.944 60 S CB -0.021 63.292 63.200 0.188 0.000 0.762 60 S HN 0.624 nan 8.310 nan 0.000 0.526 61 R N 0.546 120.958 120.500 -0.148 0.000 2.105 61 R HA -0.023 4.310 4.340 -0.011 0.000 0.239 61 R C 1.080 176.847 176.300 -0.888 0.000 1.135 61 R CA 1.872 57.655 56.100 -0.528 0.000 0.967 61 R CB -0.530 29.433 30.300 -0.561 0.000 0.861 61 R HN 0.686 nan 8.270 nan 0.000 0.442 62 W N -3.750 117.358 121.300 -0.320 0.000 3.231 62 W HA 0.257 4.910 4.660 -0.012 0.000 0.234 62 W C 1.191 177.306 176.519 -0.673 0.000 1.099 62 W CA -0.641 56.275 57.345 -0.715 0.000 1.467 62 W CB -0.085 28.535 29.460 -1.401 0.000 0.800 62 W HN -0.028 nan 8.180 nan 0.000 0.739 63 W N -0.103 121.315 121.300 0.197 0.000 2.901 63 W HA 0.286 4.939 4.660 -0.011 0.000 0.281 63 W C 0.640 177.194 176.519 0.059 0.000 1.167 63 W CA -0.031 57.391 57.345 0.128 0.000 1.506 63 W CB 0.193 29.722 29.460 0.114 0.000 0.985 63 W HN -0.301 nan 8.180 nan 0.000 0.590 64 c N -0.724 117.996 118.600 0.201 0.000 3.173 64 c HA 0.650 5.213 4.570 -0.011 0.000 0.310 64 c C -0.725 173.363 174.090 -0.002 0.000 1.306 64 c CA -1.331 55.044 56.329 0.077 0.000 1.426 64 c CB 0.949 43.473 42.510 0.024 0.000 1.800 64 c HN 0.146 nan 8.230 nan 0.000 0.470 65 N N 0.918 119.594 118.700 -0.040 0.000 2.426 65 N HA 0.502 5.236 4.740 -0.011 0.000 0.275 65 N C 0.123 175.581 175.510 -0.088 0.000 1.019 65 N CA -0.003 53.016 53.050 -0.051 0.000 0.941 65 N CB 1.085 39.551 38.487 -0.036 0.000 1.123 65 N HN 0.869 nan 8.380 nan 0.000 0.486 66 D N 2.061 122.426 120.400 -0.059 0.000 2.500 66 D HA 0.188 4.822 4.640 -0.011 0.000 0.217 66 D C 1.055 177.353 176.300 -0.003 0.000 1.159 66 D CA 0.209 54.185 54.000 -0.039 0.000 0.828 66 D CB -0.369 40.445 40.800 0.024 0.000 1.039 66 D HN 0.693 nan 8.370 nan 0.000 0.512 67 G N 2.100 110.891 108.800 -0.014 0.000 2.189 67 G HA2 -0.385 3.568 3.960 -0.011 0.000 0.267 67 G HA3 -0.385 3.568 3.960 -0.011 0.000 0.267 67 G C 0.792 175.689 174.900 -0.005 0.000 0.975 67 G CA 0.590 45.683 45.100 -0.011 0.000 0.644 67 G HN 0.689 nan 8.290 nan 0.000 0.537 68 R N -1.224 119.278 120.500 0.004 0.000 2.637 68 R HA 0.456 4.789 4.340 -0.011 0.000 0.446 68 R C -0.396 175.901 176.300 -0.005 0.000 1.024 68 R CA 0.168 56.270 56.100 0.004 0.000 1.080 68 R CB -0.066 30.246 30.300 0.021 0.000 1.421 68 R HN 0.124 nan 8.270 nan 0.000 0.593 69 T N 2.403 116.942 114.554 -0.025 0.000 3.327 69 T HA 0.326 4.669 4.350 -0.011 0.000 0.373 69 T C -2.653 171.998 174.700 -0.082 0.000 1.589 69 T CA -1.436 60.632 62.100 -0.053 0.000 1.497 69 T CB 1.425 70.258 68.868 -0.059 0.000 1.032 69 T HN 0.039 nan 8.240 nan 0.000 0.640 70 P HA 0.209 nan 4.420 nan 0.000 0.261 70 P C 1.179 178.415 177.300 -0.107 0.000 1.173 70 P CA 1.169 64.224 63.100 -0.074 0.000 0.760 70 P CB 0.275 31.941 31.700 -0.057 0.000 0.783 71 G N 1.811 110.547 108.800 -0.106 0.000 2.179 71 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.260 71 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.260 71 G C 0.431 175.213 174.900 -0.197 0.000 0.977 71 G CA 0.316 45.339 45.100 -0.129 0.000 0.641 71 G HN 0.812 nan 8.290 nan 0.000 0.533 72 S N -0.045 115.526 115.700 -0.215 0.000 2.645 72 S HA 0.809 5.273 4.470 -0.011 0.000 0.266 72 S C 0.626 175.088 174.600 -0.230 0.000 1.258 72 S CA -0.502 57.509 58.200 -0.314 0.000 0.990 72 S CB 1.735 64.768 63.200 -0.277 0.000 0.967 72 S HN 0.495 nan 8.310 nan 0.000 0.556 73 R N 0.615 120.959 120.500 -0.260 0.000 2.700 73 R HA 0.464 4.797 4.340 -0.011 0.000 0.253 73 R C -0.654 175.595 176.300 -0.084 0.000 1.091 73 R CA -0.759 55.269 56.100 -0.120 0.000 1.104 73 R CB 0.129 30.409 30.300 -0.034 0.000 1.202 73 R HN 0.799 nan 8.270 nan 0.000 0.532 74 N N 1.092 119.777 118.700 -0.026 0.000 2.733 74 N HA 0.155 4.889 4.740 -0.011 0.000 0.271 74 N C 0.259 175.809 175.510 0.066 0.000 1.720 74 N CA -0.024 53.040 53.050 0.022 0.000 0.803 74 N CB 0.104 38.596 38.487 0.009 0.000 1.208 74 N HN 0.516 nan 8.380 nan 0.000 0.498 75 L N -0.581 120.698 121.223 0.092 0.000 2.201 75 L HA -0.016 4.318 4.340 -0.011 0.000 0.212 75 L C 1.411 178.426 176.870 0.242 0.000 1.105 75 L CA 0.803 55.733 54.840 0.150 0.000 0.775 75 L CB -0.096 42.018 42.059 0.091 0.000 0.913 75 L HN 0.449 nan 8.230 nan 0.000 0.440 76 c N 0.104 118.876 118.600 0.288 0.000 2.576 76 c HA 0.104 4.667 4.570 -0.011 0.000 0.267 76 c C 0.939 175.094 174.090 0.110 0.000 1.364 76 c CA -0.628 55.819 56.329 0.197 0.000 1.723 76 c CB -1.579 41.046 42.510 0.192 0.000 1.778 76 c HN 0.605 nan 8.230 nan 0.000 0.572 77 N N 1.612 120.367 118.700 0.092 0.000 2.714 77 N HA -0.180 4.554 4.740 -0.011 0.000 0.253 77 N C -0.547 174.984 175.510 0.035 0.000 1.024 77 N CA 1.500 54.581 53.050 0.052 0.000 0.726 77 N CB -1.391 37.123 38.487 0.045 0.000 0.908 77 N HN 0.763 nan 8.380 nan 0.000 0.542 78 I N -4.223 116.366 120.570 0.032 0.000 2.994 78 I HA 0.656 4.819 4.170 -0.011 0.000 0.306 78 I C -2.713 173.392 176.117 -0.020 0.000 1.195 78 I CA -2.417 58.887 61.300 0.007 0.000 1.001 78 I CB 2.788 40.793 38.000 0.009 0.000 1.244 78 I HN -0.301 nan 8.210 nan 0.000 0.437 79 P HA 0.151 nan 4.420 nan 0.000 0.271 79 P C 0.523 177.737 177.300 -0.143 0.000 1.216 79 P CA -0.159 62.893 63.100 -0.081 0.000 0.771 79 P CB 1.130 32.793 31.700 -0.062 0.000 0.864 80 c N 1.802 120.238 118.600 -0.273 0.000 2.411 80 c HA -0.145 4.419 4.570 -0.011 0.000 0.279 80 c C 2.933 176.760 174.090 -0.439 0.000 1.288 80 c CA 1.883 57.877 56.329 -0.558 0.000 1.764 80 c CB -1.888 39.869 42.510 -1.255 0.000 1.974 80 c HN 0.718 nan 8.230 nan 0.000 0.498 81 S N 1.802 117.349 115.700 -0.255 0.000 2.419 81 S HA -0.117 4.346 4.470 -0.011 0.000 0.235 81 S C 1.904 176.482 174.600 -0.037 0.000 1.019 81 S CA 1.339 59.485 58.200 -0.089 0.000 0.982 81 S CB -0.490 62.686 63.200 -0.040 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.824 124.614 122.820 -0.050 0.000 2.019 82 A HA 0.184 4.498 4.320 -0.011 0.000 0.219 82 A C 2.118 179.703 177.584 0.001 0.000 1.164 82 A CA 1.150 53.177 52.037 -0.017 0.000 0.644 82 A CB -0.767 18.222 19.000 -0.018 0.000 0.805 82 A HN 0.594 nan 8.150 nan 0.000 0.449 83 L N -0.727 120.497 121.223 0.001 0.000 2.610 83 L HA 0.063 4.396 4.340 -0.011 0.000 0.232 83 L C 1.395 178.317 176.870 0.086 0.000 1.149 83 L CA 0.175 55.042 54.840 0.046 0.000 0.872 83 L CB -0.175 41.931 42.059 0.080 0.000 0.992 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.862 119.410 121.223 0.083 0.000 2.693 84 L HA 0.157 4.491 4.340 -0.011 0.000 0.235 84 L C 1.305 178.220 176.870 0.076 0.000 1.127 84 L CA -0.148 54.752 54.840 0.101 0.000 0.914 84 L CB 0.289 42.419 42.059 0.118 0.000 1.193 84 L HN 0.074 nan 8.230 nan 0.000 0.502 85 S N -0.603 115.131 115.700 0.057 0.000 2.573 85 S HA 0.016 4.479 4.470 -0.011 0.000 0.277 85 S C 1.514 176.155 174.600 0.068 0.000 1.346 85 S CA -0.114 58.116 58.200 0.049 0.000 1.034 85 S CB 1.348 64.569 63.200 0.035 0.000 0.879 85 S HN 0.165 nan 8.310 nan 0.000 0.528 86 S N 1.396 117.127 115.700 0.053 0.000 2.399 86 S HA -0.075 4.388 4.470 -0.011 0.000 0.231 86 S C 0.574 175.238 174.600 0.105 0.000 1.022 86 S CA 0.853 59.085 58.200 0.053 0.000 0.983 86 S CB -0.274 62.920 63.200 -0.009 0.000 0.803 86 S HN 0.827 nan 8.310 nan 0.000 0.480 87 D N 1.508 121.953 120.400 0.075 0.000 2.316 87 D HA 0.073 4.706 4.640 -0.011 0.000 0.245 87 D C 1.053 177.361 176.300 0.014 0.000 1.171 87 D CA -0.348 53.696 54.000 0.073 0.000 0.856 87 D CB 0.572 41.411 40.800 0.064 0.000 1.090 87 D HN 0.369 nan 8.370 nan 0.000 0.476 88 I N 1.123 121.631 120.570 -0.104 0.000 3.564 88 I HA -0.038 4.126 4.170 -0.011 0.000 0.294 88 I C 1.181 177.116 176.117 -0.304 0.000 1.289 88 I CA -0.171 60.973 61.300 -0.260 0.000 1.325 88 I CB -0.200 37.533 38.000 -0.445 0.000 1.039 88 I HN 0.104 nan 8.210 nan 0.000 0.474 89 T N 2.109 116.582 114.554 -0.135 0.000 2.624 89 T HA -0.264 4.079 4.350 -0.011 0.000 0.268 89 T C 2.109 176.790 174.700 -0.032 0.000 1.041 89 T CA 2.351 64.469 62.100 0.030 0.000 1.159 89 T CB -0.313 68.632 68.868 0.129 0.000 0.863 89 T HN 0.666 nan 8.240 nan 0.000 0.434 90 A N 0.853 123.655 122.820 -0.029 0.000 1.930 90 A HA -0.039 4.274 4.320 -0.011 0.000 0.217 90 A C 2.636 180.193 177.584 -0.046 0.000 1.175 90 A CA 1.833 53.855 52.037 -0.025 0.000 0.627 90 A CB -0.774 18.221 19.000 -0.008 0.000 0.815 90 A HN 0.430 nan 8.150 nan 0.000 0.443 91 S N -0.494 115.167 115.700 -0.064 0.000 2.368 91 S HA -0.119 4.344 4.470 -0.011 0.000 0.225 91 S C 1.916 176.436 174.600 -0.134 0.000 1.030 91 S CA 1.430 59.589 58.200 -0.069 0.000 0.999 91 S CB -0.374 62.785 63.200 -0.069 0.000 0.844 91 S HN 0.341 nan 8.310 nan 0.000 0.459 92 V N 2.834 122.624 119.914 -0.207 0.000 2.307 92 V HA -0.152 3.962 4.120 -0.011 0.000 0.245 92 V C 2.055 177.987 176.094 -0.270 0.000 1.045 92 V CA 1.590 63.710 62.300 -0.300 0.000 1.024 92 V CB -0.767 30.866 31.823 -0.317 0.000 0.651 92 V HN 0.410 nan 8.190 nan 0.000 0.449 93 N N -0.717 117.882 118.700 -0.170 0.000 2.166 93 N HA -0.162 4.571 4.740 -0.011 0.000 0.186 93 N C 1.792 177.227 175.510 -0.125 0.000 1.019 93 N CA 1.638 54.601 53.050 -0.145 0.000 0.856 93 N CB -0.854 37.590 38.487 -0.072 0.000 0.993 93 N HN 0.547 nan 8.380 nan 0.000 0.426 94 c N 0.762 119.306 118.600 -0.094 0.000 2.466 94 c HA 0.173 4.737 4.570 -0.011 0.000 0.278 94 c C 2.742 176.743 174.090 -0.147 0.000 1.288 94 c CA 0.925 57.206 56.329 -0.079 0.000 1.722 94 c CB -1.192 41.303 42.510 -0.026 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.336 123.094 122.820 -0.102 0.000 1.940 95 A HA -0.212 4.101 4.320 -0.011 0.000 0.219 95 A C 2.183 179.744 177.584 -0.037 0.000 1.176 95 A CA 1.936 53.997 52.037 0.041 0.000 0.631 95 A CB -0.597 18.398 19.000 -0.008 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.185 120.053 120.400 -0.269 0.000 2.057 96 K HA -0.148 4.166 4.320 -0.011 0.000 0.207 96 K C 2.070 178.654 176.600 -0.026 0.000 1.049 96 K CA 1.657 57.732 56.287 -0.354 0.000 0.931 96 K CB -0.162 31.932 32.500 -0.678 0.000 0.714 96 K HN 0.456 nan 8.250 nan 0.000 0.440 97 K N 0.656 121.018 120.400 -0.063 0.000 2.057 97 K HA -0.106 4.207 4.320 -0.011 0.000 0.207 97 K C 2.141 178.683 176.600 -0.096 0.000 1.049 97 K CA 1.286 57.566 56.287 -0.012 0.000 0.931 97 K CB -0.192 32.321 32.500 0.021 0.000 0.714 97 K HN 0.119 nan 8.250 nan 0.000 0.440 98 I N 0.555 120.911 120.570 -0.356 0.000 2.142 98 I HA -0.257 3.907 4.170 -0.011 0.000 0.240 98 I C 2.367 178.365 176.117 -0.198 0.000 1.078 98 I CA 1.002 61.937 61.300 -0.608 0.000 1.343 98 I CB -0.306 37.099 38.000 -0.992 0.000 1.046 98 I HN -0.028 nan 8.210 nan 0.000 0.405 99 V N -0.100 119.844 119.914 0.050 0.000 2.913 99 V HA -0.174 3.940 4.120 -0.011 0.000 0.260 99 V C 2.133 178.330 176.094 0.173 0.000 1.098 99 V CA 1.906 64.308 62.300 0.171 0.000 1.121 99 V CB -0.095 31.980 31.823 0.419 0.000 0.714 99 V HN 0.368 nan 8.190 nan 0.000 0.487 100 S N 0.523 116.323 115.700 0.167 0.000 2.558 100 S HA -0.045 4.419 4.470 -0.011 0.000 0.217 100 S C 1.381 176.036 174.600 0.093 0.000 0.975 100 S CA 0.729 59.019 58.200 0.150 0.000 0.912 100 S CB -0.127 63.178 63.200 0.174 0.000 0.776 100 S HN 0.949 nan 8.310 nan 0.000 0.526 101 D N 0.313 120.756 120.400 0.071 0.000 2.340 101 D HA 0.227 4.860 4.640 -0.011 0.000 0.220 101 D C 1.233 177.555 176.300 0.037 0.000 1.039 101 D CA 0.784 54.825 54.000 0.069 0.000 0.866 101 D CB -0.104 40.771 40.800 0.125 0.000 0.913 101 D HN 0.353 nan 8.370 nan 0.000 0.523 102 G N 0.330 109.151 108.800 0.036 0.000 2.797 102 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.195 102 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.195 102 G C 0.937 175.855 174.900 0.030 0.000 1.026 102 G CA -0.058 45.058 45.100 0.027 0.000 0.759 102 G HN 0.270 nan 8.290 nan 0.000 0.475 103 N N 1.889 120.598 118.700 0.015 0.000 2.236 103 N HA 0.344 5.078 4.740 -0.011 0.000 0.196 103 N C 1.574 177.101 175.510 0.029 0.000 1.114 103 N CA 1.391 54.453 53.050 0.020 0.000 0.859 103 N CB 1.099 39.580 38.487 -0.010 0.000 0.982 103 N HN 1.269 nan 8.380 nan 0.000 0.493 104 G N 2.071 110.890 108.800 0.032 0.000 2.566 104 G HA2 -0.349 3.604 3.960 -0.011 0.000 0.280 104 G HA3 -0.349 3.604 3.960 -0.011 0.000 0.280 104 G C 0.730 175.496 174.900 -0.224 0.000 1.225 104 G CA 0.329 45.442 45.100 0.022 0.000 0.966 104 G HN 0.226 nan 8.290 nan 0.000 0.560 105 M N 1.526 120.732 119.600 -0.658 0.000 2.618 105 M HA 0.038 4.512 4.480 -0.011 0.000 0.240 105 M C 2.069 178.183 176.300 -0.310 0.000 1.123 105 M CA 0.474 55.233 55.300 -0.902 0.000 1.060 105 M CB -0.357 30.753 32.600 -2.483 0.000 1.535 105 M HN 0.491 nan 8.290 nan 0.000 0.507 106 N N 1.226 119.921 118.700 -0.008 0.000 2.430 106 N HA -0.121 4.612 4.740 -0.011 0.000 0.186 106 N C 1.662 177.236 175.510 0.107 0.000 1.032 106 N CA 1.254 54.456 53.050 0.253 0.000 0.893 106 N CB -0.093 38.525 38.487 0.218 0.000 0.957 106 N HN 0.367 nan 8.380 nan 0.000 0.442 107 A N 0.738 123.506 122.820 -0.087 0.000 1.978 107 A HA -0.136 4.178 4.320 -0.011 0.000 0.220 107 A C 0.767 178.170 177.584 -0.302 0.000 1.170 107 A CA 0.719 52.577 52.037 -0.297 0.000 0.636 107 A CB -0.330 18.267 19.000 -0.672 0.000 0.810 107 A HN 0.314 nan 8.150 nan 0.000 0.448 108 W N 0.004 121.305 121.300 0.001 0.000 2.357 108 W HA 0.350 5.004 4.660 -0.010 0.000 0.317 108 W C 1.157 177.762 176.519 0.143 0.000 1.101 108 W CA -0.648 56.731 57.345 0.057 0.000 1.380 108 W CB 0.924 30.389 29.460 0.008 0.000 1.266 108 W HN 0.081 nan 8.180 nan 0.000 0.419 109 V N 4.969 125.037 119.914 0.256 0.000 2.332 109 V HA -0.314 3.800 4.120 -0.011 0.000 0.248 109 V C 2.057 178.255 176.094 0.174 0.000 1.055 109 V CA 2.979 65.387 62.300 0.181 0.000 1.038 109 V CB -0.358 31.533 31.823 0.113 0.000 0.651 109 V HN 0.608 nan 8.190 nan 0.000 0.450 110 A N -1.367 121.575 122.820 0.203 0.000 1.969 110 A HA -0.249 4.065 4.320 -0.011 0.000 0.218 110 A C 1.925 179.607 177.584 0.164 0.000 1.169 110 A CA 1.780 53.904 52.037 0.146 0.000 0.635 110 A CB -1.012 18.097 19.000 0.180 0.000 0.810 110 A HN 0.865 nan 8.150 nan 0.000 0.445 111 W N 0.647 121.994 121.300 0.079 0.000 2.355 111 W HA -0.173 4.480 4.660 -0.012 0.000 0.309 111 W C 2.410 178.944 176.519 0.025 0.000 1.206 111 W CA 2.025 59.382 57.345 0.020 0.000 1.284 111 W CB -0.178 29.256 29.460 -0.043 0.000 1.145 111 W HN 0.288 nan 8.180 nan 0.000 0.502 112 R N 0.204 120.789 120.500 0.141 0.000 2.081 112 R HA -0.180 4.153 4.340 -0.011 0.000 0.235 112 R C 1.667 177.841 176.300 -0.208 0.000 1.131 112 R CA 1.924 57.966 56.100 -0.096 0.000 0.960 112 R CB -0.603 29.784 30.300 0.145 0.000 0.856 112 R HN 0.166 nan 8.270 nan 0.000 0.436 113 N N -0.052 118.580 118.700 -0.114 0.000 2.424 113 N HA -0.014 4.720 4.740 -0.011 0.000 0.178 113 N C 0.859 176.255 175.510 -0.191 0.000 1.060 113 N CA 0.811 53.784 53.050 -0.128 0.000 0.901 113 N CB 0.339 38.778 38.487 -0.080 0.000 0.979 113 N HN 0.307 nan 8.380 nan 0.000 0.451 114 R N -1.784 118.577 120.500 -0.231 0.000 2.556 114 R HA 0.330 4.663 4.340 -0.011 0.000 0.276 114 R C 0.841 177.044 176.300 -0.161 0.000 0.931 114 R CA 0.034 55.966 56.100 -0.280 0.000 1.061 114 R CB 0.523 30.483 30.300 -0.567 0.000 1.432 114 R HN 0.107 nan 8.270 nan 0.000 0.547 115 c N 0.458 118.892 118.600 -0.278 0.000 2.553 115 c HA 0.196 4.759 4.570 -0.011 0.000 0.447 115 c C 0.956 174.737 174.090 -0.516 0.000 1.351 115 c CA -0.439 55.716 56.329 -0.290 0.000 2.354 115 c CB 0.168 42.485 42.510 -0.322 0.000 2.905 115 c HN 0.245 nan 8.230 nan 0.000 0.554 116 K N 1.308 121.089 120.400 -1.032 0.000 2.491 116 K HA 0.301 4.614 4.320 -0.011 0.000 0.279 116 K C 1.156 177.538 176.600 -0.364 0.000 1.026 116 K CA 1.306 57.039 56.287 -0.924 0.000 1.070 116 K CB -0.214 31.586 32.500 -1.167 0.000 0.887 116 K HN 0.675 nan 8.250 nan 0.000 0.481 117 G N 2.425 111.115 108.800 -0.183 0.000 2.199 117 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.254 117 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.254 117 G C 0.225 175.099 174.900 -0.044 0.000 0.982 117 G CA 0.628 45.678 45.100 -0.083 0.000 0.632 117 G HN 0.848 nan 8.290 nan 0.000 0.529 118 T N -2.012 112.520 114.554 -0.036 0.000 2.897 118 T HA 0.534 4.878 4.350 -0.011 0.000 0.278 118 T C -0.028 174.710 174.700 0.064 0.000 0.981 118 T CA 0.314 62.426 62.100 0.020 0.000 0.973 118 T CB 1.887 70.787 68.868 0.053 0.000 1.092 118 T HN 0.115 nan 8.240 nan 0.000 0.543 119 D N 1.058 121.499 120.400 0.069 0.000 2.498 119 D HA 0.129 4.762 4.640 -0.011 0.000 0.229 119 D C 1.518 177.900 176.300 0.137 0.000 1.188 119 D CA -0.384 53.659 54.000 0.072 0.000 1.028 119 D CB -0.312 40.504 40.800 0.027 0.000 1.087 119 D HN 0.512 nan 8.370 nan 0.000 0.510 120 V N 1.394 121.429 119.914 0.202 0.000 2.970 120 V HA -0.115 3.998 4.120 -0.011 0.000 0.260 120 V C 1.960 178.248 176.094 0.323 0.000 1.100 120 V CA 0.807 63.324 62.300 0.361 0.000 1.122 120 V CB -0.341 31.669 31.823 0.311 0.000 0.721 120 V HN 0.418 nan 8.190 nan 0.000 0.483 121 Q N 1.234 121.141 119.800 0.178 0.000 2.291 121 Q HA -0.112 4.222 4.340 -0.011 0.000 0.206 121 Q C 2.193 178.243 176.000 0.085 0.000 0.976 121 Q CA 1.809 57.691 55.803 0.133 0.000 0.875 121 Q CB -0.272 28.517 28.738 0.084 0.000 0.927 121 Q HN 0.747 nan 8.270 nan 0.000 0.450 122 A N -0.412 122.411 122.820 0.005 0.000 2.024 122 A HA -0.181 4.133 4.320 -0.011 0.000 0.220 122 A C 1.598 179.063 177.584 -0.198 0.000 1.164 122 A CA 1.149 53.100 52.037 -0.144 0.000 0.643 122 A CB -1.112 17.722 19.000 -0.277 0.000 0.806 122 A HN 0.553 nan 8.150 nan 0.000 0.451 123 W N 0.104 121.440 121.300 0.060 0.000 2.465 123 W HA 0.043 4.695 4.660 -0.013 0.000 0.268 123 W C 1.772 178.322 176.519 0.051 0.000 1.242 123 W CA 0.907 58.292 57.345 0.066 0.000 1.248 123 W CB -0.154 29.355 29.460 0.082 0.000 1.118 123 W HN 0.508 nan 8.180 nan 0.000 0.587 124 I N 0.138 120.840 120.570 0.219 0.000 4.018 124 I HA 0.319 4.482 4.170 -0.011 0.000 0.337 124 I C 0.771 176.931 176.117 0.072 0.000 1.327 124 I CA -0.726 60.655 61.300 0.135 0.000 1.100 124 I CB -0.429 37.648 38.000 0.128 0.000 1.025 124 I HN -0.277 nan 8.210 nan 0.000 0.396 125 R N 2.109 122.635 120.500 0.043 0.000 2.504 125 R HA 0.346 4.679 4.340 -0.011 0.000 0.291 125 R C 0.976 177.283 176.300 0.011 0.000 0.974 125 R CA 0.901 57.008 56.100 0.012 0.000 1.077 125 R CB -0.640 29.645 30.300 -0.025 0.000 0.926 125 R HN 0.481 nan 8.270 nan 0.000 0.407 126 G N 1.435 110.243 108.800 0.013 0.000 2.234 126 G HA2 -0.342 3.612 3.960 -0.011 0.000 0.260 126 G HA3 -0.342 3.612 3.960 -0.011 0.000 0.260 126 G C 0.161 175.071 174.900 0.016 0.000 0.987 126 G CA 0.136 45.242 45.100 0.010 0.000 0.625 126 G HN 0.840 nan 8.290 nan 0.000 0.532 127 c N 1.304 119.918 118.600 0.023 0.000 2.637 127 c HA 0.533 5.097 4.570 -0.011 0.000 0.418 127 c C 1.297 175.399 174.090 0.020 0.000 1.319 127 c CA -0.569 55.773 56.329 0.023 0.000 1.949 127 c CB 0.350 42.877 42.510 0.030 0.000 2.639 127 c HN 0.604 nan 8.230 nan 0.000 0.594 128 R N 2.581 123.091 120.500 0.016 0.000 2.343 128 R HA 0.381 4.714 4.340 -0.011 0.000 0.326 128 R C -0.575 175.734 176.300 0.015 0.000 1.055 128 R CA 0.077 56.185 56.100 0.014 0.000 0.961 128 R CB -0.055 30.252 30.300 0.011 0.000 0.978 128 R HN 0.553 nan 8.270 nan 0.000 0.443 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502