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 2a7d_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 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.181 0.000 1.064 2 V N 5.211 125.117 119.914 -0.013 0.000 2.333 2 V HA 0.403 4.516 4.120 -0.011 0.000 0.274 2 V C -0.249 175.865 176.094 0.032 0.000 1.028 2 V CA -0.536 61.820 62.300 0.093 0.000 0.851 2 V CB 0.188 32.068 31.823 0.095 0.000 1.000 2 V HN 0.541 nan 8.190 nan 0.000 0.456 3 F N 2.690 122.670 119.950 0.051 0.000 2.459 3 F HA 0.519 5.049 4.527 0.004 0.000 0.346 3 F C 1.376 177.136 175.800 -0.066 0.000 1.128 3 F CA 0.499 58.470 58.000 -0.048 0.000 1.268 3 F CB 0.709 39.615 39.000 -0.158 0.000 1.161 3 F HN 0.554 nan 8.300 nan 0.000 0.583 4 G N 1.970 110.812 108.800 0.070 0.000 2.569 4 G HA2 0.160 4.113 3.960 -0.011 0.000 0.249 4 G HA3 0.160 4.113 3.960 -0.011 0.000 0.249 4 G C 0.852 175.628 174.900 -0.207 0.000 1.216 4 G CA -0.550 44.555 45.100 0.009 0.000 0.845 4 G HN 0.800 nan 8.290 nan 0.000 0.568 5 R N 0.125 120.486 120.500 -0.232 0.000 2.080 5 R HA -0.142 4.191 4.340 -0.011 0.000 0.236 5 R C 2.370 178.553 176.300 -0.195 0.000 1.137 5 R CA 2.245 58.121 56.100 -0.373 0.000 0.943 5 R CB -0.653 29.705 30.300 0.097 0.000 0.846 5 R HN 0.546 nan 8.270 nan 0.000 0.431 6 c N 0.516 119.084 118.600 -0.054 0.000 2.435 6 c HA -0.014 4.549 4.570 -0.011 0.000 0.279 6 c C 2.530 176.609 174.090 -0.017 0.000 1.321 6 c CA 0.684 57.002 56.329 -0.018 0.000 1.752 6 c CB -0.753 41.763 42.510 0.010 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.667 120.870 120.200 0.006 0.000 2.106 7 E HA -0.217 4.126 4.350 -0.011 0.000 0.192 7 E C 2.047 178.712 176.600 0.108 0.000 0.984 7 E CA 0.975 57.428 56.400 0.088 0.000 0.806 7 E CB -0.141 29.642 29.700 0.139 0.000 0.750 7 E HN 0.515 nan 8.360 nan 0.000 0.458 8 L N 0.848 122.043 121.223 -0.045 0.000 2.056 8 L HA -0.007 4.327 4.340 -0.011 0.000 0.207 8 L C 2.283 178.998 176.870 -0.258 0.000 1.078 8 L CA 1.996 56.611 54.840 -0.375 0.000 0.749 8 L CB -0.697 40.967 42.059 -0.660 0.000 0.901 8 L HN 0.160 nan 8.230 nan 0.000 0.433 9 A N -0.232 122.491 122.820 -0.162 0.000 1.917 9 A HA -0.204 4.110 4.320 -0.011 0.000 0.219 9 A C 2.467 180.022 177.584 -0.048 0.000 1.182 9 A CA 2.133 54.126 52.037 -0.073 0.000 0.633 9 A CB -1.254 17.740 19.000 -0.011 0.000 0.819 9 A HN 0.584 nan 8.150 nan 0.000 0.448 10 A N -0.347 122.456 122.820 -0.029 0.000 1.902 10 A HA 0.166 4.479 4.320 -0.011 0.000 0.217 10 A C 2.523 180.103 177.584 -0.006 0.000 1.181 10 A CA 2.170 54.203 52.037 -0.006 0.000 0.623 10 A CB -1.030 17.979 19.000 0.015 0.000 0.818 10 A HN 1.096 nan 8.150 nan 0.000 0.443 11 A N -0.631 122.186 122.820 -0.004 0.000 1.902 11 A HA -0.106 4.207 4.320 -0.011 0.000 0.217 11 A C 2.269 179.882 177.584 0.048 0.000 1.181 11 A CA 1.801 53.865 52.037 0.045 0.000 0.623 11 A CB -0.535 18.457 19.000 -0.013 0.000 0.818 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 M N -0.922 118.618 119.600 -0.100 0.000 2.159 12 M HA -0.159 4.314 4.480 -0.011 0.000 0.263 12 M C 2.266 178.505 176.300 -0.101 0.000 1.063 12 M CA 2.035 57.244 55.300 -0.151 0.000 1.110 12 M CB -0.271 32.205 32.600 -0.206 0.000 1.374 12 M HN 0.494 nan 8.290 nan 0.000 0.411 13 K N 0.635 120.999 120.400 -0.060 0.000 2.057 13 K HA -0.218 4.096 4.320 -0.011 0.000 0.207 13 K C 2.068 178.635 176.600 -0.055 0.000 1.049 13 K CA 1.595 57.857 56.287 -0.042 0.000 0.931 13 K CB -0.105 32.384 32.500 -0.018 0.000 0.714 13 K HN 0.166 nan 8.250 nan 0.000 0.440 14 R N -0.378 120.083 120.500 -0.064 0.000 2.096 14 R HA -0.143 4.191 4.340 -0.011 0.000 0.235 14 R C 1.130 177.290 176.300 -0.234 0.000 1.127 14 R CA 1.894 57.908 56.100 -0.144 0.000 0.968 14 R CB -0.241 29.951 30.300 -0.179 0.000 0.861 14 R HN 0.377 nan 8.270 nan 0.000 0.440 15 H N -1.186 117.809 119.070 -0.124 0.000 2.533 15 H HA 0.245 4.794 4.556 -0.013 0.000 0.271 15 H C 0.708 175.925 175.328 -0.185 0.000 1.000 15 H CA 0.753 56.708 56.048 -0.154 0.000 1.149 15 H CB 0.832 30.477 29.762 -0.195 0.000 1.375 15 H HN 0.582 nan 8.280 nan 0.000 0.582 16 G N 0.407 109.163 108.800 -0.074 0.000 2.147 16 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.244 16 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.244 16 G C 0.963 175.795 174.900 -0.114 0.000 1.005 16 G CA 0.419 45.483 45.100 -0.061 0.000 0.713 16 G HN 0.455 nan 8.290 nan 0.000 0.515 17 L N -0.230 120.839 121.223 -0.258 0.000 2.240 17 L HA 0.110 4.443 4.340 -0.011 0.000 0.211 17 L C 1.426 178.182 176.870 -0.189 0.000 1.106 17 L CA 0.606 55.149 54.840 -0.495 0.000 0.793 17 L CB -0.122 41.368 42.059 -0.948 0.000 0.927 17 L HN 0.298 nan 8.230 nan 0.000 0.446 18 D N 1.269 121.657 120.400 -0.021 0.000 2.472 18 D HA -0.092 4.541 4.640 -0.011 0.000 0.248 18 D C 0.502 176.906 176.300 0.173 0.000 1.174 18 D CA 0.466 54.541 54.000 0.126 0.000 0.883 18 D CB 0.206 41.056 40.800 0.083 0.000 1.149 18 D HN 0.119 nan 8.370 nan 0.000 0.488 19 N N 2.217 121.076 118.700 0.264 0.000 2.753 19 N HA -0.316 4.417 4.740 -0.011 0.000 0.251 19 N C -0.562 175.089 175.510 0.235 0.000 1.097 19 N CA 0.408 53.589 53.050 0.217 0.000 0.786 19 N CB -2.048 36.504 38.487 0.107 0.000 1.137 19 N HN 0.537 nan 8.380 nan 0.000 0.566 20 Y N 2.407 122.846 120.300 0.232 0.000 2.526 20 Y HA 0.075 4.619 4.550 -0.010 0.000 0.330 20 Y C 1.297 177.396 175.900 0.332 0.000 1.156 20 Y CA 0.268 58.477 58.100 0.181 0.000 1.419 20 Y CB 0.527 39.005 38.460 0.031 0.000 1.250 20 Y HN 0.033 nan 8.280 nan 0.000 0.540 21 R N 4.048 124.368 120.500 -0.299 0.000 3.502 21 R HA -0.227 4.107 4.340 -0.011 0.000 0.266 21 R C 1.005 177.308 176.300 0.004 0.000 1.077 21 R CA 1.028 57.086 56.100 -0.070 0.000 0.718 21 R CB -2.215 28.179 30.300 0.156 0.000 1.120 21 R HN 1.397 nan 8.270 nan 0.000 0.457 22 G N -1.671 107.105 108.800 -0.040 0.000 2.179 22 G HA2 -0.371 3.582 3.960 -0.011 0.000 0.260 22 G HA3 -0.371 3.582 3.960 -0.011 0.000 0.260 22 G C -0.216 174.547 174.900 -0.229 0.000 0.977 22 G CA 0.493 45.499 45.100 -0.156 0.000 0.641 22 G HN 0.403 nan 8.290 nan 0.000 0.533 23 Y N 2.312 122.676 120.300 0.107 0.000 2.404 23 Y HA 0.528 5.071 4.550 -0.011 0.000 0.344 23 Y C 1.206 177.218 175.900 0.188 0.000 0.970 23 Y CA -0.273 57.848 58.100 0.036 0.000 1.180 23 Y CB 1.195 39.510 38.460 -0.243 0.000 1.138 23 Y HN 0.370 nan 8.280 nan 0.000 0.510 24 S N 2.495 118.330 115.700 0.225 0.000 2.573 24 S HA -0.021 4.442 4.470 -0.011 0.000 0.277 24 S C 1.181 175.968 174.600 0.313 0.000 1.346 24 S CA -0.741 57.596 58.200 0.230 0.000 1.034 24 S CB 0.773 64.066 63.200 0.155 0.000 0.879 24 S HN 0.763 nan 8.310 nan 0.000 0.528 25 L N 3.122 124.523 121.223 0.297 0.000 2.089 25 L HA 0.012 4.345 4.340 -0.011 0.000 0.213 25 L C 2.465 179.493 176.870 0.263 0.000 1.079 25 L CA 2.479 57.506 54.840 0.312 0.000 0.758 25 L CB -1.552 40.613 42.059 0.176 0.000 0.891 25 L HN 1.029 nan 8.230 nan 0.000 0.433 26 G N -1.011 107.922 108.800 0.222 0.000 2.442 26 G HA2 -0.325 3.629 3.960 -0.011 0.000 0.219 26 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.219 26 G C 1.502 176.506 174.900 0.173 0.000 1.141 26 G CA 0.859 46.106 45.100 0.245 0.000 0.763 26 G HN 0.488 nan 8.290 nan 0.000 0.554 27 N N 0.291 119.066 118.700 0.126 0.000 2.069 27 N HA -0.131 4.602 4.740 -0.011 0.000 0.191 27 N C 2.011 177.384 175.510 -0.228 0.000 1.031 27 N CA 1.401 54.464 53.050 0.022 0.000 0.852 27 N CB -0.325 38.108 38.487 -0.090 0.000 1.018 27 N HN 0.601 nan 8.380 nan 0.000 0.423 28 W N 1.224 122.455 121.300 -0.117 0.000 2.381 28 W HA -0.042 4.612 4.660 -0.011 0.000 0.301 28 W C 2.411 178.785 176.519 -0.242 0.000 1.205 28 W CA 0.105 57.286 57.345 -0.273 0.000 1.285 28 W CB -0.777 28.534 29.460 -0.249 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.280 119.667 119.914 0.055 0.000 2.295 29 V HA -0.350 3.763 4.120 -0.011 0.000 0.246 29 V C 2.214 178.131 176.094 -0.295 0.000 1.049 29 V CA 1.768 64.058 62.300 -0.018 0.000 1.024 29 V CB -1.306 30.570 31.823 0.087 0.000 0.648 29 V HN 0.446 nan 8.190 nan 0.000 0.447 30 c N 0.414 118.663 118.600 -0.584 0.000 2.432 30 c HA -0.132 4.431 4.570 -0.011 0.000 0.277 30 c C 3.104 176.850 174.090 -0.574 0.000 1.249 30 c CA 0.980 56.643 56.329 -1.111 0.000 1.725 30 c CB -1.233 40.876 42.510 -0.669 0.000 2.028 30 c HN 0.587 nan 8.230 nan 0.000 0.477 31 A N 0.457 123.132 122.820 -0.242 0.000 1.883 31 A HA 0.060 4.373 4.320 -0.011 0.000 0.217 31 A C 2.506 179.970 177.584 -0.200 0.000 1.186 31 A CA 2.455 54.405 52.037 -0.146 0.000 0.624 31 A CB -1.306 17.489 19.000 -0.341 0.000 0.822 31 A HN 0.901 nan 8.150 nan 0.000 0.444 32 A N -0.160 122.538 122.820 -0.203 0.000 1.933 32 A HA -0.176 4.137 4.320 -0.011 0.000 0.218 32 A C 2.058 179.481 177.584 -0.267 0.000 1.175 32 A CA 2.467 54.440 52.037 -0.107 0.000 0.628 32 A CB -0.443 18.580 19.000 0.039 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.608 119.406 120.400 -0.642 0.000 2.009 33 K HA -0.133 4.180 4.320 -0.011 0.000 0.210 33 K C 1.292 177.382 176.600 -0.850 0.000 1.049 33 K CA 2.026 57.525 56.287 -1.314 0.000 0.929 33 K CB -0.604 30.800 32.500 -1.827 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.440 34 F N 1.082 120.822 119.950 -0.349 0.000 2.512 34 F HA 0.142 4.663 4.527 -0.009 0.000 0.296 34 F C 2.087 177.825 175.800 -0.103 0.000 1.110 34 F CA 0.495 58.381 58.000 -0.190 0.000 1.446 34 F CB -0.131 38.784 39.000 -0.141 0.000 1.092 34 F HN 0.074 nan 8.300 nan 0.000 0.554 35 E N -0.115 120.117 120.200 0.053 0.000 2.072 35 E HA -0.087 4.256 4.350 -0.011 0.000 0.190 35 E C 1.937 178.563 176.600 0.044 0.000 0.982 35 E CA 1.725 58.176 56.400 0.084 0.000 0.803 35 E CB -0.293 29.472 29.700 0.109 0.000 0.755 35 E HN 0.411 nan 8.360 nan 0.000 0.453 36 S N -0.988 114.702 115.700 -0.016 0.000 2.817 36 S HA 0.095 4.559 4.470 -0.011 0.000 0.262 36 S C 0.464 175.039 174.600 -0.042 0.000 1.051 36 S CA 0.129 58.331 58.200 0.003 0.000 1.185 36 S CB 0.237 63.466 63.200 0.049 0.000 1.152 36 S HN 0.052 nan 8.310 nan 0.000 0.653 37 N N 1.240 119.822 118.700 -0.196 0.000 2.725 37 N HA -0.222 4.511 4.740 -0.011 0.000 0.249 37 N C -0.485 174.938 175.510 -0.145 0.000 1.103 37 N CA 0.946 53.808 53.050 -0.313 0.000 0.707 37 N CB -2.287 36.123 38.487 -0.128 0.000 1.043 37 N HN 0.600 nan 8.380 nan 0.000 0.553 38 F N -3.704 116.238 119.950 -0.013 0.000 2.988 38 F HA -0.257 4.262 4.527 -0.012 0.000 0.287 38 F C 0.737 176.617 175.800 0.134 0.000 0.781 38 F CA 0.641 58.666 58.000 0.041 0.000 1.221 38 F CB -2.126 36.923 39.000 0.082 0.000 1.392 38 F HN 0.395 nan 8.300 nan 0.000 0.425 39 N N 0.875 119.716 118.700 0.237 0.000 2.457 39 N HA 0.296 5.029 4.740 -0.011 0.000 0.250 39 N C 1.174 176.788 175.510 0.174 0.000 0.982 39 N CA 0.559 53.723 53.050 0.190 0.000 0.941 39 N CB 1.224 39.781 38.487 0.116 0.000 1.120 39 N HN 0.201 nan 8.380 nan 0.000 0.505 40 T N 0.811 115.488 114.554 0.205 0.000 2.929 40 T HA -0.144 4.199 4.350 -0.011 0.000 0.271 40 T C 0.948 175.726 174.700 0.130 0.000 1.085 40 T CA 1.242 63.446 62.100 0.173 0.000 1.125 40 T CB -0.090 68.897 68.868 0.198 0.000 0.874 40 T HN 0.595 nan 8.240 nan 0.000 0.494 41 Q N 0.771 120.638 119.800 0.112 0.000 2.360 41 Q HA 0.470 4.803 4.340 -0.011 0.000 0.202 41 Q C 0.787 176.841 176.000 0.090 0.000 0.915 41 Q CA -0.215 55.647 55.803 0.098 0.000 0.943 41 Q CB 0.192 28.976 28.738 0.076 0.000 1.064 41 Q HN 0.692 nan 8.270 nan 0.000 0.511 42 A N 1.903 124.775 122.820 0.086 0.000 2.520 42 A HA 0.251 4.564 4.320 -0.011 0.000 0.245 42 A C 0.437 178.042 177.584 0.034 0.000 1.072 42 A CA 0.358 52.429 52.037 0.057 0.000 0.761 42 A CB 0.079 19.114 19.000 0.058 0.000 1.004 42 A HN 0.235 nan 8.150 nan 0.000 0.499 43 T N 0.509 115.053 114.554 -0.017 0.000 2.909 43 T HA 0.710 5.053 4.350 -0.011 0.000 0.299 43 T C -0.954 173.677 174.700 -0.115 0.000 1.073 43 T CA -1.080 60.944 62.100 -0.126 0.000 0.999 43 T CB 1.588 70.363 68.868 -0.154 0.000 1.098 43 T HN 0.578 nan 8.240 nan 0.000 0.477 44 N N 0.961 119.559 118.700 -0.171 0.000 2.369 44 N HA 0.374 5.107 4.740 -0.011 0.000 0.287 44 N C -1.350 174.084 175.510 -0.127 0.000 1.067 44 N CA -0.736 52.252 53.050 -0.103 0.000 0.888 44 N CB 2.957 41.416 38.487 -0.047 0.000 1.616 44 N HN 0.601 nan 8.380 nan 0.000 0.482 45 R N 1.221 121.669 120.500 -0.086 0.000 2.308 45 R HA 0.303 4.636 4.340 -0.011 0.000 0.305 45 R C -0.351 175.924 176.300 -0.041 0.000 1.053 45 R CA -0.133 55.925 56.100 -0.070 0.000 0.957 45 R CB 0.247 30.520 30.300 -0.047 0.000 1.022 45 R HN 0.548 nan 8.270 nan 0.000 0.461 46 N N 0.099 118.780 118.700 -0.033 0.000 2.463 46 N HA 0.099 4.833 4.740 -0.011 0.000 0.270 46 N C 0.674 176.176 175.510 -0.013 0.000 1.205 46 N CA -0.071 52.971 53.050 -0.014 0.000 0.974 46 N CB 1.150 39.635 38.487 -0.004 0.000 1.197 46 N HN 0.725 nan 8.380 nan 0.000 0.504 47 T N -2.660 111.891 114.554 -0.006 0.000 2.867 47 T HA -0.188 4.156 4.350 -0.011 0.000 0.268 47 T C 1.130 175.823 174.700 -0.011 0.000 1.057 47 T CA 1.233 63.329 62.100 -0.007 0.000 1.136 47 T CB -0.325 68.542 68.868 -0.002 0.000 0.874 47 T HN 0.684 nan 8.240 nan 0.000 0.466 48 D N 1.338 121.731 120.400 -0.013 0.000 2.363 48 D HA 0.170 4.803 4.640 -0.011 0.000 0.226 48 D C 1.703 177.984 176.300 -0.031 0.000 1.020 48 D CA 0.751 54.738 54.000 -0.022 0.000 0.892 48 D CB -0.825 39.959 40.800 -0.026 0.000 0.900 48 D HN 0.654 nan 8.370 nan 0.000 0.531 49 G N -0.018 108.767 108.800 -0.025 0.000 2.175 49 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.244 49 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.244 49 G C 0.446 175.331 174.900 -0.023 0.000 0.982 49 G CA 0.449 45.535 45.100 -0.024 0.000 0.641 49 G HN 0.824 nan 8.290 nan 0.000 0.527 50 S N -0.464 115.219 115.700 -0.029 0.000 2.634 50 S HA 0.757 5.220 4.470 -0.011 0.000 0.261 50 S C 0.048 174.641 174.600 -0.010 0.000 1.271 50 S CA 0.711 58.902 58.200 -0.015 0.000 0.985 50 S CB 2.009 65.190 63.200 -0.032 0.000 0.968 50 S HN 0.712 nan 8.310 nan 0.000 0.568 51 T N 1.119 115.679 114.554 0.011 0.000 2.909 51 T HA 0.483 4.826 4.350 -0.011 0.000 0.299 51 T C -1.700 172.891 174.700 -0.182 0.000 1.073 51 T CA -0.750 61.258 62.100 -0.154 0.000 0.999 51 T CB 1.463 70.159 68.868 -0.286 0.000 1.098 51 T HN 0.647 nan 8.240 nan 0.000 0.477 52 D N 1.457 121.689 120.400 -0.280 0.000 2.168 52 D HA 0.430 5.063 4.640 -0.011 0.000 0.246 52 D C -1.019 175.092 176.300 -0.314 0.000 1.050 52 D CA -0.081 53.845 54.000 -0.123 0.000 0.857 52 D CB 1.335 42.132 40.800 -0.005 0.000 1.169 52 D HN 0.432 nan 8.370 nan 0.000 0.453 53 Y N 0.213 120.572 120.300 0.098 0.000 2.391 53 Y HA 0.506 5.049 4.550 -0.013 0.000 0.341 53 Y C 1.034 176.988 175.900 0.089 0.000 0.965 53 Y CA -0.369 57.781 58.100 0.083 0.000 1.067 53 Y CB 2.278 40.784 38.460 0.076 0.000 1.199 53 Y HN 0.671 nan 8.280 nan 0.000 0.450 54 G N 1.838 110.768 108.800 0.218 0.000 2.698 54 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.225 54 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.225 54 G C 0.448 175.423 174.900 0.124 0.000 1.345 54 G CA -0.157 45.040 45.100 0.162 0.000 0.871 54 G HN 0.827 nan 8.290 nan 0.000 0.540 55 I N -0.223 120.402 120.570 0.092 0.000 2.454 55 I HA 0.049 4.212 4.170 -0.011 0.000 0.254 55 I C 1.934 178.080 176.117 0.048 0.000 1.156 55 I CA 1.355 62.694 61.300 0.065 0.000 1.433 55 I CB -0.124 37.882 38.000 0.010 0.000 1.082 55 I HN 0.365 nan 8.210 nan 0.000 0.432 56 L N 0.301 121.573 121.223 0.081 0.000 2.857 56 L HA 0.201 4.535 4.340 -0.011 0.000 0.249 56 L C 0.066 177.154 176.870 0.363 0.000 1.172 56 L CA -0.151 54.779 54.840 0.151 0.000 0.980 56 L CB 0.252 42.371 42.059 0.100 0.000 1.299 56 L HN 0.170 nan 8.230 nan 0.000 0.535 57 Q N 0.904 120.853 119.800 0.248 0.000 2.452 57 Q HA -0.175 4.158 4.340 -0.011 0.000 0.318 57 Q C -0.199 175.954 176.000 0.254 0.000 1.386 57 Q CA 0.933 56.873 55.803 0.227 0.000 0.872 57 Q CB -1.708 27.149 28.738 0.199 0.000 1.151 57 Q HN 0.498 nan 8.270 nan 0.000 0.417 58 I N 1.073 121.806 120.570 0.272 0.000 2.496 58 I HA 0.077 4.241 4.170 -0.011 0.000 0.285 58 I C 1.237 177.555 176.117 0.335 0.000 1.080 58 I CA 0.058 61.504 61.300 0.244 0.000 1.404 58 I CB 0.606 38.727 38.000 0.202 0.000 1.403 58 I HN 0.136 nan 8.210 nan 0.000 0.539 59 N N 3.732 122.658 118.700 0.376 0.000 2.479 59 N HA 0.043 4.777 4.740 -0.011 0.000 0.285 59 N C 0.938 176.660 175.510 0.353 0.000 1.075 59 N CA -0.172 53.085 53.050 0.345 0.000 0.967 59 N CB 1.373 40.040 38.487 0.299 0.000 1.137 59 N HN 0.701 nan 8.380 nan 0.000 0.472 60 S N 3.210 119.067 115.700 0.263 0.000 2.515 60 S HA -0.091 4.372 4.470 -0.011 0.000 0.231 60 S C 1.727 176.293 174.600 -0.057 0.000 0.987 60 S CA 0.306 58.599 58.200 0.155 0.000 0.936 60 S CB -0.003 63.332 63.200 0.225 0.000 0.766 60 S HN 0.684 nan 8.310 nan 0.000 0.528 61 R N -0.069 120.341 120.500 -0.151 0.000 2.096 61 R HA -0.028 4.306 4.340 -0.011 0.000 0.235 61 R C 1.223 176.941 176.300 -0.970 0.000 1.127 61 R CA 1.981 57.758 56.100 -0.538 0.000 0.968 61 R CB -0.158 29.808 30.300 -0.556 0.000 0.861 61 R HN 0.644 nan 8.270 nan 0.000 0.440 62 W N -3.215 117.865 121.300 -0.367 0.000 3.063 62 W HA 0.230 4.883 4.660 -0.012 0.000 0.246 62 W C 1.110 177.191 176.519 -0.730 0.000 1.145 62 W CA -0.697 56.185 57.345 -0.772 0.000 1.510 62 W CB -0.031 28.509 29.460 -1.533 0.000 0.904 62 W HN -0.000 nan 8.180 nan 0.000 0.679 63 W N -0.168 121.254 121.300 0.204 0.000 2.915 63 W HA 0.276 4.930 4.660 -0.011 0.000 0.276 63 W C 0.670 177.228 176.519 0.065 0.000 1.215 63 W CA -0.062 57.364 57.345 0.136 0.000 1.514 63 W CB 0.031 29.561 29.460 0.117 0.000 1.017 63 W HN -0.307 nan 8.180 nan 0.000 0.598 64 c N -0.842 117.876 118.600 0.196 0.000 3.241 64 c HA 0.664 5.227 4.570 -0.011 0.000 0.312 64 c C -0.719 173.372 174.090 0.001 0.000 1.350 64 c CA -1.336 55.042 56.329 0.081 0.000 1.415 64 c CB 1.026 43.557 42.510 0.036 0.000 1.770 64 c HN 0.145 nan 8.230 nan 0.000 0.466 65 N N 0.786 119.462 118.700 -0.040 0.000 2.425 65 N HA 0.497 5.231 4.740 -0.011 0.000 0.268 65 N C 0.053 175.510 175.510 -0.087 0.000 0.991 65 N CA -0.076 52.942 53.050 -0.054 0.000 0.931 65 N CB 1.086 39.548 38.487 -0.042 0.000 1.130 65 N HN 0.856 nan 8.380 nan 0.000 0.493 66 D N 2.139 122.504 120.400 -0.059 0.000 2.469 66 D HA 0.191 4.825 4.640 -0.011 0.000 0.213 66 D C 1.079 177.374 176.300 -0.009 0.000 1.135 66 D CA 0.176 54.150 54.000 -0.044 0.000 0.834 66 D CB -0.350 40.471 40.800 0.035 0.000 1.009 66 D HN 0.690 nan 8.370 nan 0.000 0.507 67 G N 2.057 110.846 108.800 -0.019 0.000 2.175 67 G HA2 -0.386 3.568 3.960 -0.011 0.000 0.265 67 G HA3 -0.386 3.568 3.960 -0.011 0.000 0.265 67 G C 0.773 175.668 174.900 -0.009 0.000 0.979 67 G CA 0.590 45.680 45.100 -0.016 0.000 0.663 67 G HN 0.676 nan 8.290 nan 0.000 0.533 68 R N -1.311 119.189 120.500 -0.000 0.000 2.599 68 R HA 0.441 4.774 4.340 -0.011 0.000 0.451 68 R C -0.381 175.913 176.300 -0.009 0.000 0.988 68 R CA 0.154 56.254 56.100 0.001 0.000 1.085 68 R CB -0.113 30.199 30.300 0.019 0.000 1.452 68 R HN 0.133 nan 8.270 nan 0.000 0.596 69 T N 2.240 116.776 114.554 -0.030 0.000 3.241 69 T HA 0.326 4.669 4.350 -0.011 0.000 0.387 69 T C -2.659 171.985 174.700 -0.092 0.000 1.451 69 T CA -1.488 60.576 62.100 -0.059 0.000 1.363 69 T CB 1.449 70.278 68.868 -0.065 0.000 1.074 69 T HN 0.007 nan 8.240 nan 0.000 0.598 70 P HA 0.175 nan 4.420 nan 0.000 0.261 70 P C 1.217 178.446 177.300 -0.118 0.000 1.173 70 P CA 1.259 64.309 63.100 -0.084 0.000 0.760 70 P CB 0.244 31.906 31.700 -0.063 0.000 0.783 71 G N 1.918 110.647 108.800 -0.118 0.000 2.205 71 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.261 71 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.261 71 G C 0.692 175.458 174.900 -0.223 0.000 0.980 71 G CA 0.199 45.214 45.100 -0.142 0.000 0.632 71 G HN 0.628 nan 8.290 nan 0.000 0.533 72 S N 0.996 116.545 115.700 -0.251 0.000 2.549 72 S HA 0.387 4.850 4.470 -0.011 0.000 0.278 72 S C 1.084 175.512 174.600 -0.286 0.000 1.344 72 S CA 0.141 58.135 58.200 -0.342 0.000 1.025 72 S CB 0.430 63.489 63.200 -0.236 0.000 0.851 72 S HN 0.534 nan 8.310 nan 0.000 0.530 73 R N 1.697 121.987 120.500 -0.350 0.000 2.797 73 R HA 0.432 4.765 4.340 -0.011 0.000 0.251 73 R C -0.297 175.929 176.300 -0.123 0.000 1.107 73 R CA -0.814 55.182 56.100 -0.175 0.000 1.084 73 R CB 0.112 30.367 30.300 -0.076 0.000 1.205 73 R HN 0.566 nan 8.270 nan 0.000 0.515 74 N N 1.007 119.678 118.700 -0.048 0.000 2.733 74 N HA 0.165 4.898 4.740 -0.011 0.000 0.271 74 N C 0.195 175.738 175.510 0.055 0.000 1.720 74 N CA -0.032 53.021 53.050 0.005 0.000 0.803 74 N CB 0.126 38.612 38.487 -0.002 0.000 1.208 74 N HN 0.524 nan 8.380 nan 0.000 0.498 75 L N -0.549 120.720 121.223 0.078 0.000 2.291 75 L HA 0.000 4.334 4.340 -0.011 0.000 0.214 75 L C 1.334 178.347 176.870 0.239 0.000 1.120 75 L CA 0.765 55.687 54.840 0.137 0.000 0.799 75 L CB -0.045 42.050 42.059 0.061 0.000 0.925 75 L HN 0.453 nan 8.230 nan 0.000 0.446 76 c N -0.044 118.728 118.600 0.287 0.000 2.626 76 c HA 0.123 4.686 4.570 -0.011 0.000 0.266 76 c C 0.913 175.070 174.090 0.112 0.000 1.317 76 c CA -0.676 55.776 56.329 0.205 0.000 1.716 76 c CB -1.441 41.194 42.510 0.208 0.000 1.819 76 c HN 0.597 nan 8.230 nan 0.000 0.578 77 N N 0.685 119.440 118.700 0.092 0.000 2.714 77 N HA -0.195 4.538 4.740 -0.011 0.000 0.253 77 N C -0.784 174.745 175.510 0.031 0.000 1.024 77 N CA 0.849 53.928 53.050 0.049 0.000 0.726 77 N CB -0.940 37.574 38.487 0.044 0.000 0.908 77 N HN 0.554 nan 8.380 nan 0.000 0.542 78 I N -0.019 120.567 120.570 0.027 0.000 2.752 78 I HA 0.392 4.555 4.170 -0.011 0.000 0.295 78 I C -2.306 173.796 176.117 -0.025 0.000 1.219 78 I CA -1.924 59.378 61.300 0.004 0.000 1.030 78 I CB 2.549 40.557 38.000 0.013 0.000 1.259 78 I HN -0.176 nan 8.210 nan 0.000 0.423 79 P HA 0.104 nan 4.420 nan 0.000 0.271 79 P C 0.526 177.733 177.300 -0.155 0.000 1.216 79 P CA -0.016 63.030 63.100 -0.089 0.000 0.776 79 P CB 0.847 32.503 31.700 -0.073 0.000 0.881 80 c N 1.789 120.217 118.600 -0.287 0.000 2.411 80 c HA -0.139 4.424 4.570 -0.011 0.000 0.279 80 c C 2.977 176.781 174.090 -0.477 0.000 1.288 80 c CA 1.805 57.793 56.329 -0.568 0.000 1.764 80 c CB -1.857 39.894 42.510 -1.264 0.000 1.974 80 c HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 2.099 117.620 115.700 -0.298 0.000 2.402 81 S HA -0.197 4.266 4.470 -0.011 0.000 0.233 81 S C 1.933 176.497 174.600 -0.061 0.000 1.030 81 S CA 1.493 59.619 58.200 -0.123 0.000 1.003 81 S CB -0.585 62.577 63.200 -0.064 0.000 0.813 81 S HN 0.674 nan 8.310 nan 0.000 0.477 82 A N 1.788 124.567 122.820 -0.068 0.000 2.024 82 A HA 0.151 4.464 4.320 -0.011 0.000 0.220 82 A C 2.152 179.726 177.584 -0.017 0.000 1.164 82 A CA 1.265 53.282 52.037 -0.033 0.000 0.643 82 A CB -0.783 18.197 19.000 -0.034 0.000 0.806 82 A HN 0.603 nan 8.150 nan 0.000 0.451 83 L N -0.913 120.298 121.223 -0.019 0.000 2.610 83 L HA 0.071 4.404 4.340 -0.011 0.000 0.232 83 L C 1.269 178.187 176.870 0.078 0.000 1.149 83 L CA 0.207 55.067 54.840 0.034 0.000 0.872 83 L CB -0.179 41.923 42.059 0.071 0.000 0.992 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -1.135 120.131 121.223 0.072 0.000 2.693 84 L HA 0.161 4.495 4.340 -0.011 0.000 0.235 84 L C 1.125 178.039 176.870 0.074 0.000 1.127 84 L CA -0.279 54.620 54.840 0.098 0.000 0.914 84 L CB 0.097 42.225 42.059 0.115 0.000 1.193 84 L HN 0.175 nan 8.230 nan 0.000 0.502 85 S N -0.586 115.146 115.700 0.053 0.000 2.572 85 S HA 0.018 4.482 4.470 -0.011 0.000 0.279 85 S C 1.432 176.076 174.600 0.074 0.000 1.341 85 S CA -0.050 58.178 58.200 0.046 0.000 1.043 85 S CB 1.306 64.522 63.200 0.026 0.000 0.887 85 S HN 0.337 nan 8.310 nan 0.000 0.516 86 S N -0.236 115.502 115.700 0.064 0.000 2.447 86 S HA -0.105 4.359 4.470 -0.011 0.000 0.233 86 S C 0.472 175.157 174.600 0.141 0.000 1.006 86 S CA 0.666 58.915 58.200 0.081 0.000 0.957 86 S CB -0.531 62.669 63.200 0.000 0.000 0.773 86 S HN 0.846 nan 8.310 nan 0.000 0.507 87 D N 2.031 122.485 120.400 0.091 0.000 2.316 87 D HA 0.151 4.784 4.640 -0.011 0.000 0.245 87 D C 1.059 177.364 176.300 0.008 0.000 1.171 87 D CA -0.543 53.505 54.000 0.080 0.000 0.856 87 D CB 0.851 41.681 40.800 0.050 0.000 1.090 87 D HN 0.476 nan 8.370 nan 0.000 0.476 88 I N 1.072 121.599 120.570 -0.071 0.000 3.646 88 I HA -0.023 4.140 4.170 -0.011 0.000 0.301 88 I C 1.194 177.068 176.117 -0.405 0.000 1.276 88 I CA -0.169 60.987 61.300 -0.240 0.000 1.254 88 I CB -0.146 37.645 38.000 -0.348 0.000 1.020 88 I HN 0.089 nan 8.210 nan 0.000 0.473 89 T N 1.910 116.231 114.554 -0.387 0.000 2.665 89 T HA -0.203 4.141 4.350 -0.011 0.000 0.268 89 T C 2.139 176.719 174.700 -0.200 0.000 1.035 89 T CA 2.113 64.008 62.100 -0.341 0.000 1.151 89 T CB -0.267 68.567 68.868 -0.058 0.000 0.862 89 T HN 0.649 nan 8.240 nan 0.000 0.438 90 A N 1.003 123.750 122.820 -0.121 0.000 1.930 90 A HA -0.060 4.253 4.320 -0.011 0.000 0.217 90 A C 2.626 180.153 177.584 -0.094 0.000 1.175 90 A CA 1.834 53.823 52.037 -0.080 0.000 0.627 90 A CB -0.792 18.183 19.000 -0.041 0.000 0.815 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 S N -0.506 115.125 115.700 -0.114 0.000 2.368 91 S HA -0.125 4.339 4.470 -0.011 0.000 0.225 91 S C 1.915 176.411 174.600 -0.173 0.000 1.030 91 S CA 1.454 59.593 58.200 -0.101 0.000 0.999 91 S CB -0.391 62.756 63.200 -0.088 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.510 122.258 119.914 -0.277 0.000 2.307 92 V HA -0.204 3.909 4.120 -0.011 0.000 0.245 92 V C 1.865 177.760 176.094 -0.331 0.000 1.045 92 V CA 1.750 63.826 62.300 -0.372 0.000 1.024 92 V CB -0.936 30.626 31.823 -0.435 0.000 0.651 92 V HN 0.501 nan 8.190 nan 0.000 0.449 93 N N -0.968 117.593 118.700 -0.232 0.000 2.166 93 N HA -0.219 4.515 4.740 -0.011 0.000 0.186 93 N C 1.904 177.322 175.510 -0.154 0.000 1.019 93 N CA 1.536 54.476 53.050 -0.182 0.000 0.856 93 N CB -0.284 38.142 38.487 -0.102 0.000 0.993 93 N HN 0.497 nan 8.380 nan 0.000 0.426 94 c N 0.775 119.304 118.600 -0.118 0.000 2.446 94 c HA 0.109 4.672 4.570 -0.011 0.000 0.277 94 c C 2.884 176.869 174.090 -0.174 0.000 1.275 94 c CA 0.824 57.094 56.329 -0.098 0.000 1.727 94 c CB -1.148 41.342 42.510 -0.033 0.000 2.010 94 c HN 0.480 nan 8.230 nan 0.000 0.486 95 A N 0.311 123.058 122.820 -0.121 0.000 1.940 95 A HA -0.214 4.099 4.320 -0.011 0.000 0.219 95 A C 2.192 179.746 177.584 -0.051 0.000 1.176 95 A CA 1.912 53.969 52.037 0.033 0.000 0.631 95 A CB -0.575 18.388 19.000 -0.062 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.275 119.949 120.400 -0.293 0.000 2.097 96 K HA -0.120 4.193 4.320 -0.011 0.000 0.206 96 K C 2.060 178.646 176.600 -0.024 0.000 1.049 96 K CA 1.541 57.615 56.287 -0.355 0.000 0.933 96 K CB -0.152 31.915 32.500 -0.721 0.000 0.717 96 K HN 0.436 nan 8.250 nan 0.000 0.442 97 K N 0.693 121.044 120.400 -0.081 0.000 2.057 97 K HA -0.087 4.226 4.320 -0.011 0.000 0.207 97 K C 2.108 178.614 176.600 -0.157 0.000 1.049 97 K CA 1.185 57.451 56.287 -0.036 0.000 0.931 97 K CB -0.128 32.377 32.500 0.009 0.000 0.714 97 K HN 0.112 nan 8.250 nan 0.000 0.440 98 I N 0.356 120.656 120.570 -0.449 0.000 2.179 98 I HA -0.236 3.927 4.170 -0.011 0.000 0.242 98 I C 2.315 178.294 176.117 -0.232 0.000 1.088 98 I CA 0.916 61.780 61.300 -0.727 0.000 1.357 98 I CB -0.193 37.171 38.000 -1.060 0.000 1.051 98 I HN -0.030 nan 8.210 nan 0.000 0.409 99 V N -0.253 119.691 119.914 0.049 0.000 3.041 99 V HA -0.129 3.984 4.120 -0.011 0.000 0.260 99 V C 2.108 178.311 176.094 0.182 0.000 1.105 99 V CA 1.677 64.094 62.300 0.195 0.000 1.125 99 V CB -0.023 32.067 31.823 0.445 0.000 0.730 99 V HN 0.353 nan 8.190 nan 0.000 0.479 100 S N -0.364 115.438 115.700 0.171 0.000 2.562 100 S HA -0.071 4.392 4.470 -0.011 0.000 0.221 100 S C 1.399 176.051 174.600 0.088 0.000 0.975 100 S CA 0.898 59.183 58.200 0.141 0.000 0.918 100 S CB -0.155 63.142 63.200 0.162 0.000 0.772 100 S HN 0.750 nan 8.310 nan 0.000 0.531 101 D N 0.375 120.814 120.400 0.065 0.000 2.355 101 D HA 0.159 4.793 4.640 -0.011 0.000 0.218 101 D C 1.432 177.752 176.300 0.032 0.000 1.004 101 D CA 0.984 55.023 54.000 0.065 0.000 0.880 101 D CB 0.002 40.864 40.800 0.104 0.000 0.911 101 D HN 0.414 nan 8.370 nan 0.000 0.528 102 G N -0.182 108.638 108.800 0.033 0.000 2.699 102 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.198 102 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.198 102 G C 0.936 175.855 174.900 0.031 0.000 1.033 102 G CA -0.045 45.071 45.100 0.025 0.000 0.728 102 G HN 0.242 nan 8.290 nan 0.000 0.484 103 N N 2.155 120.866 118.700 0.018 0.000 2.270 103 N HA 0.337 5.070 4.740 -0.011 0.000 0.198 103 N C 1.590 177.127 175.510 0.046 0.000 1.117 103 N CA 1.332 54.402 53.050 0.033 0.000 0.845 103 N CB 0.984 39.481 38.487 0.015 0.000 0.980 103 N HN 1.240 nan 8.380 nan 0.000 0.486 104 G N 2.084 110.914 108.800 0.049 0.000 2.582 104 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.288 104 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.288 104 G C 0.766 175.569 174.900 -0.162 0.000 1.247 104 G CA 0.328 45.461 45.100 0.055 0.000 0.972 104 G HN 0.249 nan 8.290 nan 0.000 0.557 105 M N 1.618 120.857 119.600 -0.601 0.000 2.659 105 M HA 0.030 4.504 4.480 -0.011 0.000 0.243 105 M C 2.043 178.219 176.300 -0.206 0.000 1.111 105 M CA 0.530 55.329 55.300 -0.836 0.000 1.070 105 M CB -0.368 30.760 32.600 -2.453 0.000 1.525 105 M HN 0.485 nan 8.290 nan 0.000 0.517 106 N N 1.116 119.853 118.700 0.062 0.000 2.443 106 N HA -0.100 4.634 4.740 -0.011 0.000 0.184 106 N C 1.655 177.243 175.510 0.130 0.000 1.037 106 N CA 1.124 54.344 53.050 0.284 0.000 0.896 106 N CB -0.090 38.539 38.487 0.236 0.000 0.959 106 N HN 0.356 nan 8.380 nan 0.000 0.442 107 A N 0.714 123.507 122.820 -0.045 0.000 1.986 107 A HA -0.145 4.168 4.320 -0.011 0.000 0.220 107 A C 0.762 178.171 177.584 -0.292 0.000 1.171 107 A CA 0.780 52.655 52.037 -0.270 0.000 0.640 107 A CB -0.330 18.286 19.000 -0.639 0.000 0.811 107 A HN 0.326 nan 8.150 nan 0.000 0.451 108 W N 0.151 121.459 121.300 0.012 0.000 2.311 108 W HA 0.385 5.039 4.660 -0.011 0.000 0.317 108 W C 0.694 177.295 176.519 0.138 0.000 1.065 108 W CA -0.849 56.533 57.345 0.063 0.000 1.364 108 W CB 0.988 30.463 29.460 0.026 0.000 1.233 108 W HN -0.004 nan 8.180 nan 0.000 0.409 109 V N 3.853 123.913 119.914 0.243 0.000 2.392 109 V HA -0.335 3.778 4.120 -0.011 0.000 0.249 109 V C 2.283 178.477 176.094 0.167 0.000 1.059 109 V CA 2.668 65.072 62.300 0.173 0.000 1.051 109 V CB -0.871 31.013 31.823 0.101 0.000 0.658 109 V HN 0.689 nan 8.190 nan 0.000 0.455 110 A N -1.191 121.749 122.820 0.199 0.000 1.933 110 A HA -0.270 4.043 4.320 -0.011 0.000 0.218 110 A C 1.931 179.597 177.584 0.137 0.000 1.175 110 A CA 1.804 53.921 52.037 0.133 0.000 0.628 110 A CB -0.818 18.288 19.000 0.177 0.000 0.814 110 A HN 0.753 nan 8.150 nan 0.000 0.444 111 W N 0.629 121.974 121.300 0.076 0.000 2.355 111 W HA -0.181 4.472 4.660 -0.012 0.000 0.309 111 W C 2.397 178.924 176.519 0.014 0.000 1.206 111 W CA 2.049 59.399 57.345 0.009 0.000 1.284 111 W CB -0.236 29.188 29.460 -0.060 0.000 1.145 111 W HN 0.290 nan 8.180 nan 0.000 0.502 112 R N 0.229 120.794 120.500 0.109 0.000 2.091 112 R HA -0.196 4.137 4.340 -0.011 0.000 0.238 112 R C 1.764 177.923 176.300 -0.236 0.000 1.136 112 R CA 2.063 58.093 56.100 -0.118 0.000 0.959 112 R CB -0.555 29.824 30.300 0.131 0.000 0.856 112 R HN 0.166 nan 8.270 nan 0.000 0.437 113 N N -0.288 118.327 118.700 -0.141 0.000 2.415 113 N HA -0.007 4.727 4.740 -0.011 0.000 0.176 113 N C 0.894 176.274 175.510 -0.217 0.000 1.042 113 N CA 0.808 53.767 53.050 -0.152 0.000 0.902 113 N CB 0.356 38.785 38.487 -0.097 0.000 0.986 113 N HN 0.296 nan 8.380 nan 0.000 0.447 114 R N -1.685 118.656 120.500 -0.265 0.000 2.517 114 R HA 0.333 4.666 4.340 -0.011 0.000 0.265 114 R C 0.887 177.071 176.300 -0.193 0.000 0.921 114 R CA 0.042 55.948 56.100 -0.325 0.000 1.054 114 R CB 0.556 30.464 30.300 -0.652 0.000 1.340 114 R HN 0.104 nan 8.270 nan 0.000 0.551 115 c N 0.405 118.827 118.600 -0.297 0.000 2.426 115 c HA 0.194 4.758 4.570 -0.011 0.000 0.436 115 c C 0.922 174.708 174.090 -0.506 0.000 1.380 115 c CA -0.450 55.713 56.329 -0.276 0.000 2.446 115 c CB 0.175 42.501 42.510 -0.308 0.000 2.794 115 c HN 0.252 nan 8.230 nan 0.000 0.559 116 K N 1.278 121.028 120.400 -1.082 0.000 2.504 116 K HA 0.272 4.585 4.320 -0.011 0.000 0.278 116 K C 1.141 177.511 176.600 -0.383 0.000 1.025 116 K CA 1.345 57.035 56.287 -0.994 0.000 1.093 116 K CB -0.236 31.511 32.500 -1.255 0.000 0.873 116 K HN 0.701 nan 8.250 nan 0.000 0.483 117 G N 2.425 111.114 108.800 -0.184 0.000 2.179 117 G HA2 -0.304 3.650 3.960 -0.011 0.000 0.260 117 G HA3 -0.304 3.650 3.960 -0.011 0.000 0.260 117 G C 0.208 175.084 174.900 -0.040 0.000 0.977 117 G CA 0.658 45.709 45.100 -0.081 0.000 0.641 117 G HN 0.857 nan 8.290 nan 0.000 0.533 118 T N -2.270 112.268 114.554 -0.026 0.000 2.910 118 T HA 0.548 4.891 4.350 -0.011 0.000 0.279 118 T C -0.043 174.702 174.700 0.075 0.000 0.989 118 T CA 0.276 62.393 62.100 0.029 0.000 0.968 118 T CB 1.926 70.834 68.868 0.066 0.000 1.135 118 T HN 0.084 nan 8.240 nan 0.000 0.562 119 D N 1.146 121.595 120.400 0.082 0.000 2.545 119 D HA 0.112 4.746 4.640 -0.011 0.000 0.227 119 D C 1.574 177.964 176.300 0.151 0.000 1.150 119 D CA -0.411 53.638 54.000 0.082 0.000 1.046 119 D CB -0.374 40.446 40.800 0.033 0.000 1.098 119 D HN 0.513 nan 8.370 nan 0.000 0.502 120 V N 1.216 121.259 119.914 0.215 0.000 2.759 120 V HA -0.142 3.971 4.120 -0.011 0.000 0.256 120 V C 2.014 178.312 176.094 0.339 0.000 1.080 120 V CA 0.927 63.451 62.300 0.373 0.000 1.101 120 V CB -0.396 31.613 31.823 0.310 0.000 0.698 120 V HN 0.391 nan 8.190 nan 0.000 0.477 121 Q N 1.243 121.157 119.800 0.191 0.000 2.226 121 Q HA -0.176 4.157 4.340 -0.011 0.000 0.204 121 Q C 2.246 178.305 176.000 0.098 0.000 0.975 121 Q CA 2.053 57.942 55.803 0.143 0.000 0.866 121 Q CB -0.421 28.370 28.738 0.088 0.000 0.915 121 Q HN 0.755 nan 8.270 nan 0.000 0.440 122 A N -0.198 122.631 122.820 0.016 0.000 1.997 122 A HA -0.206 4.107 4.320 -0.011 0.000 0.221 122 A C 1.682 179.153 177.584 -0.188 0.000 1.172 122 A CA 1.492 53.444 52.037 -0.142 0.000 0.645 122 A CB -1.310 17.520 19.000 -0.283 0.000 0.813 122 A HN 0.590 nan 8.150 nan 0.000 0.454 123 W N -0.012 121.325 121.300 0.062 0.000 2.525 123 W HA 0.039 4.692 4.660 -0.013 0.000 0.259 123 W C 1.673 178.224 176.519 0.054 0.000 1.253 123 W CA 0.936 58.322 57.345 0.069 0.000 1.262 123 W CB -0.167 29.344 29.460 0.084 0.000 1.122 123 W HN 0.530 nan 8.180 nan 0.000 0.607 124 I N -2.201 118.499 120.570 0.218 0.000 4.081 124 I HA 0.362 4.525 4.170 -0.011 0.000 0.333 124 I C 0.878 177.040 176.117 0.075 0.000 1.413 124 I CA -0.651 60.732 61.300 0.139 0.000 1.110 124 I CB -0.283 37.796 38.000 0.132 0.000 1.082 124 I HN -0.335 nan 8.210 nan 0.000 0.402 125 R N 1.999 122.527 120.500 0.046 0.000 2.442 125 R HA 0.394 4.727 4.340 -0.011 0.000 0.291 125 R C 1.337 177.643 176.300 0.010 0.000 1.069 125 R CA 1.451 57.560 56.100 0.015 0.000 1.022 125 R CB 0.513 30.803 30.300 -0.016 0.000 0.976 125 R HN 0.516 nan 8.270 nan 0.000 0.443 126 G N 2.610 111.416 108.800 0.011 0.000 2.234 126 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.260 126 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.260 126 G C 0.088 174.997 174.900 0.015 0.000 0.987 126 G CA 0.241 45.347 45.100 0.009 0.000 0.625 126 G HN 0.699 nan 8.290 nan 0.000 0.532 127 c N 0.853 119.467 118.600 0.023 0.000 2.601 127 c HA 0.574 5.137 4.570 -0.011 0.000 0.409 127 c C 1.272 175.373 174.090 0.019 0.000 1.293 127 c CA -0.578 55.764 56.329 0.023 0.000 2.101 127 c CB 0.713 43.241 42.510 0.029 0.000 2.639 127 c HN 0.558 nan 8.230 nan 0.000 0.592 128 R N 2.631 123.140 120.500 0.015 0.000 2.325 128 R HA 0.615 4.948 4.340 -0.011 0.000 0.323 128 R C -0.915 175.392 176.300 0.011 0.000 1.177 128 R CA 0.277 56.384 56.100 0.012 0.000 1.018 128 R CB -0.343 29.962 30.300 0.009 0.000 1.070 128 R HN 0.788 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502