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 1g7i_1_C 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 0.000 176.570 176.600 -0.051 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 2 V N 4.809 124.697 119.914 -0.044 0.000 2.328 2 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 2 V C -0.274 175.841 176.094 0.035 0.000 1.021 2 V CA -0.586 61.756 62.300 0.069 0.000 0.838 2 V CB 0.310 32.190 31.823 0.095 0.000 0.999 2 V HN 0.564 nan 8.190 nan 0.000 0.447 3 F N 2.690 122.671 119.950 0.051 0.000 2.418 3 F HA 0.560 5.086 4.527 -0.001 0.000 0.341 3 F C 1.313 177.054 175.800 -0.097 0.000 1.120 3 F CA 0.584 58.548 58.000 -0.061 0.000 1.232 3 F CB 0.908 39.804 39.000 -0.174 0.000 1.175 3 F HN 0.561 nan 8.300 nan 0.000 0.569 4 G N 1.808 110.671 108.800 0.106 0.000 2.537 4 G HA2 0.287 4.247 3.960 -0.000 0.000 0.273 4 G HA3 0.287 4.247 3.960 -0.000 0.000 0.273 4 G C 0.758 175.536 174.900 -0.202 0.000 1.189 4 G CA -0.716 44.399 45.100 0.026 0.000 0.881 4 G HN 0.816 nan 8.290 nan 0.000 0.535 5 R N -0.700 119.678 120.500 -0.204 0.000 2.096 5 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 5 R C 1.994 178.183 176.300 -0.185 0.000 1.127 5 R CA 1.718 57.610 56.100 -0.347 0.000 0.968 5 R CB -1.000 29.370 30.300 0.117 0.000 0.861 5 R HN 0.397 nan 8.270 nan 0.000 0.440 6 c N 1.279 119.843 118.600 -0.059 0.000 2.466 6 c HA -0.019 4.551 4.570 -0.000 0.000 0.278 6 c C 2.646 176.715 174.090 -0.034 0.000 1.288 6 c CA 0.903 57.216 56.329 -0.025 0.000 1.722 6 c CB -0.653 41.862 42.510 0.008 0.000 2.017 6 c HN 0.676 nan 8.230 nan 0.000 0.488 7 E N 0.547 120.747 120.200 -0.001 0.000 2.110 7 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 7 E C 2.014 178.621 176.600 0.013 0.000 0.988 7 E CA 1.141 57.589 56.400 0.079 0.000 0.804 7 E CB -0.159 29.652 29.700 0.185 0.000 0.745 7 E HN 0.526 nan 8.360 nan 0.000 0.458 8 L N 0.642 121.747 121.223 -0.197 0.000 2.072 8 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 8 L C 2.305 178.955 176.870 -0.366 0.000 1.079 8 L CA 1.949 56.435 54.840 -0.591 0.000 0.752 8 L CB -0.646 40.919 42.059 -0.824 0.000 0.906 8 L HN 0.166 nan 8.230 nan 0.000 0.436 9 A N -0.245 122.436 122.820 -0.231 0.000 1.908 9 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 9 A C 2.447 179.979 177.584 -0.087 0.000 1.181 9 A CA 2.012 53.977 52.037 -0.120 0.000 0.627 9 A CB -1.219 17.755 19.000 -0.042 0.000 0.818 9 A HN 0.574 nan 8.150 nan 0.000 0.445 10 A N -0.317 122.463 122.820 -0.066 0.000 1.902 10 A HA 0.184 4.503 4.320 -0.000 0.000 0.217 10 A C 2.510 180.076 177.584 -0.030 0.000 1.181 10 A CA 2.073 54.091 52.037 -0.030 0.000 0.623 10 A CB -0.992 18.006 19.000 -0.003 0.000 0.818 10 A HN 1.066 nan 8.150 nan 0.000 0.443 11 A N -0.405 122.380 122.820 -0.058 0.000 1.898 11 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 11 A C 2.242 179.817 177.584 -0.015 0.000 1.181 11 A CA 1.771 53.798 52.037 -0.017 0.000 0.620 11 A CB -0.550 18.386 19.000 -0.108 0.000 0.819 11 A HN 0.532 nan 8.150 nan 0.000 0.442 12 M N -0.887 118.617 119.600 -0.161 0.000 2.229 12 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 12 M C 2.207 178.427 176.300 -0.134 0.000 1.063 12 M CA 1.722 56.904 55.300 -0.196 0.000 1.114 12 M CB -0.262 32.190 32.600 -0.246 0.000 1.387 12 M HN 0.455 nan 8.290 nan 0.000 0.420 13 K N 0.805 121.157 120.400 -0.080 0.000 2.031 13 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 13 K C 2.009 178.579 176.600 -0.049 0.000 1.049 13 K CA 1.097 57.349 56.287 -0.058 0.000 0.939 13 K CB 0.065 32.549 32.500 -0.028 0.000 0.717 13 K HN 0.227 nan 8.250 nan 0.000 0.438 14 R N -0.447 120.037 120.500 -0.028 0.000 2.159 14 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 14 R C 0.957 177.163 176.300 -0.157 0.000 1.131 14 R CA 1.260 57.317 56.100 -0.071 0.000 0.982 14 R CB -0.231 30.035 30.300 -0.057 0.000 0.868 14 R HN 0.359 nan 8.270 nan 0.000 0.453 15 H N -1.214 117.772 119.070 -0.140 0.000 2.537 15 H HA 0.202 4.758 4.556 -0.001 0.000 0.295 15 H C 0.847 176.046 175.328 -0.215 0.000 1.054 15 H CA 0.500 56.447 56.048 -0.168 0.000 1.156 15 H CB 0.703 30.347 29.762 -0.196 0.000 1.468 15 H HN 0.383 nan 8.280 nan 0.000 0.551 16 G N 0.614 109.352 108.800 -0.103 0.000 2.160 16 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.251 16 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.251 16 G C 0.883 175.661 174.900 -0.204 0.000 1.008 16 G CA 0.522 45.553 45.100 -0.114 0.000 0.724 16 G HN 0.484 nan 8.290 nan 0.000 0.514 17 L N -0.233 120.779 121.223 -0.352 0.000 2.509 17 L HA 0.185 4.525 4.340 -0.000 0.000 0.222 17 L C 1.220 177.912 176.870 -0.295 0.000 1.123 17 L CA 0.121 54.558 54.840 -0.671 0.000 0.856 17 L CB 0.093 41.432 42.059 -1.200 0.000 0.985 17 L HN 0.193 nan 8.230 nan 0.000 0.456 18 D N 1.249 121.599 120.400 -0.083 0.000 2.346 18 D HA -0.055 4.584 4.640 -0.000 0.000 0.267 18 D C 0.643 177.023 176.300 0.133 0.000 1.320 18 D CA 0.474 54.514 54.000 0.067 0.000 0.951 18 D CB 0.026 40.851 40.800 0.042 0.000 1.079 18 D HN 0.063 nan 8.370 nan 0.000 0.509 19 N N 2.781 121.626 118.700 0.243 0.000 2.850 19 N HA -0.285 4.455 4.740 -0.000 0.000 0.249 19 N C -1.049 174.595 175.510 0.222 0.000 1.060 19 N CA 0.304 53.484 53.050 0.216 0.000 0.825 19 N CB -2.109 36.447 38.487 0.114 0.000 1.132 19 N HN 0.500 nan 8.380 nan 0.000 0.564 20 Y N 2.282 122.691 120.300 0.183 0.000 2.632 20 Y HA 0.181 4.730 4.550 -0.001 0.000 0.329 20 Y C 1.085 177.173 175.900 0.313 0.000 1.174 20 Y CA 0.502 58.685 58.100 0.139 0.000 1.469 20 Y CB 0.400 38.818 38.460 -0.069 0.000 1.242 20 Y HN 0.170 nan 8.280 nan 0.000 0.540 21 R N 3.840 124.123 120.500 -0.362 0.000 3.758 21 R HA -0.218 4.121 4.340 -0.000 0.000 0.299 21 R C 0.986 177.236 176.300 -0.083 0.000 1.182 21 R CA 1.033 57.015 56.100 -0.197 0.000 0.809 21 R CB -2.315 27.951 30.300 -0.055 0.000 1.249 21 R HN 1.518 nan 8.270 nan 0.000 0.497 22 G N -1.396 107.378 108.800 -0.043 0.000 2.159 22 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 22 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 22 G C -0.274 174.558 174.900 -0.113 0.000 0.977 22 G CA 0.403 45.441 45.100 -0.102 0.000 0.652 22 G HN 0.359 nan 8.290 nan 0.000 0.531 23 Y N 2.380 122.782 120.300 0.169 0.000 2.404 23 Y HA 0.516 5.065 4.550 -0.001 0.000 0.344 23 Y C 1.269 177.341 175.900 0.287 0.000 0.970 23 Y CA -0.348 57.852 58.100 0.166 0.000 1.180 23 Y CB 1.082 39.572 38.460 0.051 0.000 1.138 23 Y HN 0.397 nan 8.280 nan 0.000 0.510 24 S N 2.651 118.540 115.700 0.314 0.000 2.563 24 S HA -0.065 4.405 4.470 -0.000 0.000 0.284 24 S C 1.258 176.074 174.600 0.359 0.000 1.331 24 S CA -0.725 57.640 58.200 0.275 0.000 1.047 24 S CB 0.694 64.009 63.200 0.192 0.000 0.859 24 S HN 0.782 nan 8.310 nan 0.000 0.514 25 L N 3.478 124.891 121.223 0.316 0.000 2.089 25 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 25 L C 2.411 179.460 176.870 0.298 0.000 1.079 25 L CA 2.513 57.553 54.840 0.334 0.000 0.758 25 L CB -1.488 40.674 42.059 0.171 0.000 0.891 25 L HN 1.013 nan 8.230 nan 0.000 0.433 26 G N -1.000 107.940 108.800 0.233 0.000 2.450 26 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 26 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 26 G C 1.467 176.460 174.900 0.156 0.000 1.130 26 G CA 0.815 46.050 45.100 0.224 0.000 0.760 26 G HN 0.500 nan 8.290 nan 0.000 0.557 27 N N 0.402 119.175 118.700 0.122 0.000 2.104 27 N HA -0.128 4.611 4.740 -0.000 0.000 0.190 27 N C 1.961 177.315 175.510 -0.259 0.000 1.024 27 N CA 1.387 54.444 53.050 0.012 0.000 0.853 27 N CB -0.328 38.053 38.487 -0.178 0.000 1.008 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.147 122.358 121.300 -0.149 0.000 2.381 28 W HA -0.003 4.657 4.660 -0.001 0.000 0.301 28 W C 2.373 178.728 176.519 -0.274 0.000 1.205 28 W CA 0.013 57.174 57.345 -0.307 0.000 1.285 28 W CB -0.897 28.391 29.460 -0.287 0.000 1.133 28 W HN -0.202 nan 8.180 nan 0.000 0.521 29 V N -0.272 119.641 119.914 -0.003 0.000 2.427 29 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 29 V C 2.221 178.152 176.094 -0.271 0.000 1.051 29 V CA 1.732 63.977 62.300 -0.092 0.000 1.048 29 V CB -1.193 30.607 31.823 -0.039 0.000 0.666 29 V HN 0.444 nan 8.190 nan 0.000 0.456 30 c N 0.474 118.796 118.600 -0.464 0.000 2.432 30 c HA -0.099 4.471 4.570 -0.000 0.000 0.277 30 c C 3.119 176.938 174.090 -0.451 0.000 1.249 30 c CA 0.915 56.745 56.329 -0.831 0.000 1.725 30 c CB -1.195 41.045 42.510 -0.450 0.000 2.028 30 c HN 0.580 nan 8.230 nan 0.000 0.477 31 A N 0.450 123.156 122.820 -0.191 0.000 1.908 31 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 31 A C 2.478 179.926 177.584 -0.226 0.000 1.181 31 A CA 2.460 54.403 52.037 -0.156 0.000 0.627 31 A CB -1.225 17.513 19.000 -0.438 0.000 0.818 31 A HN 0.897 nan 8.150 nan 0.000 0.445 32 A N -0.188 122.495 122.820 -0.228 0.000 1.933 32 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 32 A C 2.049 179.508 177.584 -0.210 0.000 1.175 32 A CA 2.369 54.340 52.037 -0.109 0.000 0.628 32 A CB -0.396 18.618 19.000 0.023 0.000 0.814 32 A HN 0.515 nan 8.150 nan 0.000 0.444 33 K N -0.213 119.867 120.400 -0.533 0.000 2.002 33 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 33 K C 1.396 177.519 176.600 -0.795 0.000 1.048 33 K CA 2.001 57.537 56.287 -1.252 0.000 0.930 33 K CB -0.742 30.729 32.500 -1.716 0.000 0.714 33 K HN 0.434 nan 8.250 nan 0.000 0.438 34 F N 0.712 120.452 119.950 -0.349 0.000 2.558 34 F HA 0.038 4.564 4.527 -0.001 0.000 0.298 34 F C 2.152 177.888 175.800 -0.107 0.000 1.119 34 F CA 0.291 58.176 58.000 -0.192 0.000 1.451 34 F CB 0.192 39.108 39.000 -0.140 0.000 1.091 34 F HN 0.098 nan 8.300 nan 0.000 0.563 35 E N -0.230 119.998 120.200 0.046 0.000 2.075 35 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 35 E C 1.930 178.554 176.600 0.040 0.000 0.969 35 E CA 1.483 57.934 56.400 0.085 0.000 0.815 35 E CB -0.168 29.605 29.700 0.122 0.000 0.776 35 E HN 0.325 nan 8.360 nan 0.000 0.457 36 S N -0.457 115.235 115.700 -0.014 0.000 2.780 36 S HA 0.094 4.564 4.470 -0.000 0.000 0.248 36 S C 0.378 174.946 174.600 -0.053 0.000 1.036 36 S CA 0.199 58.400 58.200 0.001 0.000 1.061 36 S CB 0.006 63.240 63.200 0.056 0.000 1.037 36 S HN 0.152 nan 8.310 nan 0.000 0.584 37 N N 1.739 120.316 118.700 -0.204 0.000 2.727 37 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 37 N C -0.128 175.251 175.510 -0.219 0.000 1.048 37 N CA 0.924 53.761 53.050 -0.356 0.000 0.714 37 N CB -2.471 35.910 38.487 -0.176 0.000 0.959 37 N HN 0.716 nan 8.380 nan 0.000 0.544 38 F N -4.958 114.971 119.950 -0.034 0.000 3.006 38 F HA -0.374 4.152 4.527 -0.001 0.000 0.289 38 F C 0.703 176.574 175.800 0.119 0.000 0.772 38 F CA 0.436 58.459 58.000 0.039 0.000 1.162 38 F CB -1.671 37.369 39.000 0.067 0.000 1.382 38 F HN 0.418 nan 8.300 nan 0.000 0.406 39 N N 1.200 120.032 118.700 0.219 0.000 2.425 39 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 39 N C 0.908 176.514 175.510 0.161 0.000 0.991 39 N CA 0.380 53.531 53.050 0.168 0.000 0.931 39 N CB 1.431 39.975 38.487 0.096 0.000 1.130 39 N HN 0.147 nan 8.380 nan 0.000 0.493 40 T N 0.513 115.172 114.554 0.175 0.000 2.962 40 T HA -0.101 4.248 4.350 -0.000 0.000 0.270 40 T C 0.800 175.572 174.700 0.119 0.000 1.088 40 T CA 1.038 63.234 62.100 0.160 0.000 1.127 40 T CB -0.020 68.945 68.868 0.163 0.000 0.883 40 T HN 0.451 nan 8.240 nan 0.000 0.493 41 Q N 0.965 120.823 119.800 0.096 0.000 2.280 41 Q HA 0.506 4.845 4.340 -0.000 0.000 0.201 41 Q C 0.891 176.941 176.000 0.084 0.000 0.890 41 Q CA 0.081 55.937 55.803 0.088 0.000 0.947 41 Q CB -0.198 28.578 28.738 0.063 0.000 1.081 41 Q HN 0.732 nan 8.270 nan 0.000 0.502 42 A N 1.350 124.219 122.820 0.081 0.000 2.531 42 A HA 0.326 4.646 4.320 -0.000 0.000 0.236 42 A C 0.035 177.634 177.584 0.025 0.000 1.062 42 A CA 0.582 52.650 52.037 0.052 0.000 0.760 42 A CB 0.244 19.277 19.000 0.055 0.000 0.995 42 A HN 0.139 nan 8.150 nan 0.000 0.501 43 T N 1.546 116.080 114.554 -0.034 0.000 2.894 43 T HA 0.578 4.928 4.350 -0.000 0.000 0.309 43 T C -0.965 173.655 174.700 -0.132 0.000 1.208 43 T CA -0.647 61.360 62.100 -0.155 0.000 1.016 43 T CB 1.524 70.291 68.868 -0.169 0.000 1.192 43 T HN 0.784 nan 8.240 nan 0.000 0.491 44 N N 1.094 119.680 118.700 -0.190 0.000 2.616 44 N HA 0.243 4.983 4.740 -0.000 0.000 0.281 44 N C -1.270 174.169 175.510 -0.117 0.000 1.145 44 N CA -0.587 52.399 53.050 -0.106 0.000 0.919 44 N CB 1.150 39.608 38.487 -0.048 0.000 1.509 44 N HN 0.270 nan 8.380 nan 0.000 0.537 45 R N 2.691 123.141 120.500 -0.083 0.000 2.298 45 R HA 0.329 4.669 4.340 -0.000 0.000 0.310 45 R C -0.350 175.937 176.300 -0.022 0.000 1.068 45 R CA -0.141 55.927 56.100 -0.054 0.000 0.957 45 R CB 0.009 30.289 30.300 -0.033 0.000 1.003 45 R HN 0.683 nan 8.270 nan 0.000 0.454 46 N N 0.810 119.507 118.700 -0.004 0.000 2.447 46 N HA 0.118 4.858 4.740 -0.000 0.000 0.271 46 N C 0.881 176.400 175.510 0.015 0.000 1.226 46 N CA -0.290 52.767 53.050 0.012 0.000 0.980 46 N CB 0.666 39.171 38.487 0.029 0.000 1.206 46 N HN 0.353 nan 8.380 nan 0.000 0.558 47 T N -0.080 114.485 114.554 0.018 0.000 2.720 47 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 47 T C -0.037 174.675 174.700 0.021 0.000 1.037 47 T CA 1.375 63.486 62.100 0.017 0.000 1.144 47 T CB -0.468 68.410 68.868 0.016 0.000 0.864 47 T HN 0.674 nan 8.240 nan 0.000 0.444 48 D N 0.335 120.752 120.400 0.029 0.000 2.255 48 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 48 D C 1.358 177.678 176.300 0.034 0.000 1.078 48 D CA -0.312 53.707 54.000 0.032 0.000 0.896 48 D CB 0.649 41.475 40.800 0.045 0.000 1.194 48 D HN 0.053 nan 8.370 nan 0.000 0.429 49 G N 1.676 110.493 108.800 0.028 0.000 2.928 49 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.223 49 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.223 49 G C 0.594 175.521 174.900 0.045 0.000 1.074 49 G CA 0.938 46.056 45.100 0.030 0.000 0.703 49 G HN 0.653 nan 8.290 nan 0.000 0.629 50 S N -0.716 115.018 115.700 0.057 0.000 2.565 50 S HA 0.560 5.029 4.470 -0.000 0.000 0.276 50 S C -0.166 174.478 174.600 0.073 0.000 1.326 50 S CA -0.471 57.782 58.200 0.087 0.000 1.045 50 S CB 1.851 65.117 63.200 0.110 0.000 0.918 50 S HN 0.044 nan 8.310 nan 0.000 0.505 51 T N 2.250 116.865 114.554 0.101 0.000 2.863 51 T HA 0.462 4.811 4.350 -0.000 0.000 0.285 51 T C -1.256 173.401 174.700 -0.073 0.000 1.009 51 T CA -0.790 61.275 62.100 -0.059 0.000 0.989 51 T CB 1.290 70.054 68.868 -0.173 0.000 1.004 51 T HN 0.640 nan 8.240 nan 0.000 0.455 52 D N 1.522 121.807 120.400 -0.192 0.000 2.177 52 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 52 D C -0.847 175.332 176.300 -0.202 0.000 1.063 52 D CA -0.048 53.933 54.000 -0.032 0.000 0.867 52 D CB 1.225 42.048 40.800 0.037 0.000 1.168 52 D HN 0.465 nan 8.370 nan 0.000 0.445 53 Y N -0.132 120.230 120.300 0.102 0.000 2.462 53 Y HA 0.512 5.062 4.550 -0.001 0.000 0.346 53 Y C 1.073 177.030 175.900 0.095 0.000 0.976 53 Y CA -0.666 57.488 58.100 0.090 0.000 1.044 53 Y CB 2.317 40.825 38.460 0.079 0.000 1.230 53 Y HN 0.638 nan 8.280 nan 0.000 0.455 54 G N 1.491 110.436 108.800 0.242 0.000 2.828 54 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.463 54 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.463 54 G C 0.429 175.413 174.900 0.141 0.000 1.394 54 G CA -0.109 45.095 45.100 0.174 0.000 0.862 54 G HN 0.883 nan 8.290 nan 0.000 0.540 55 I N -0.364 120.279 120.570 0.122 0.000 2.229 55 I HA -0.150 4.020 4.170 -0.000 0.000 0.250 55 I C 2.080 178.240 176.117 0.072 0.000 1.096 55 I CA 2.326 63.685 61.300 0.099 0.000 1.358 55 I CB -0.126 37.912 38.000 0.064 0.000 1.047 55 I HN 0.439 nan 8.210 nan 0.000 0.422 56 L N 0.646 121.931 121.223 0.103 0.000 2.818 56 L HA 0.205 4.545 4.340 -0.000 0.000 0.243 56 L C 0.082 177.173 176.870 0.369 0.000 1.185 56 L CA -0.191 54.748 54.840 0.165 0.000 0.988 56 L CB -0.073 42.074 42.059 0.146 0.000 1.292 56 L HN 0.206 nan 8.230 nan 0.000 0.519 57 Q N 1.451 121.401 119.800 0.251 0.000 2.437 57 Q HA -0.201 4.139 4.340 -0.000 0.000 0.354 57 Q C -0.182 175.967 176.000 0.249 0.000 1.402 57 Q CA 0.849 56.794 55.803 0.236 0.000 1.020 57 Q CB -1.389 27.478 28.738 0.214 0.000 1.220 57 Q HN 0.319 nan 8.270 nan 0.000 0.368 58 I N 0.950 121.675 120.570 0.259 0.000 2.533 58 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 58 I C 1.378 177.678 176.117 0.305 0.000 1.109 58 I CA 0.028 61.468 61.300 0.233 0.000 1.412 58 I CB 0.214 38.348 38.000 0.223 0.000 1.396 58 I HN 0.241 nan 8.210 nan 0.000 0.543 59 N N 4.215 123.109 118.700 0.325 0.000 2.497 59 N HA -0.022 4.718 4.740 -0.000 0.000 0.268 59 N C 0.973 176.690 175.510 0.346 0.000 1.171 59 N CA 0.030 53.289 53.050 0.349 0.000 0.948 59 N CB 1.066 39.778 38.487 0.376 0.000 1.069 59 N HN 0.661 nan 8.380 nan 0.000 0.460 60 S N 3.243 119.119 115.700 0.293 0.000 2.607 60 S HA -0.032 4.437 4.470 -0.000 0.000 0.224 60 S C 1.548 176.195 174.600 0.077 0.000 0.969 60 S CA 0.172 58.493 58.200 0.201 0.000 0.927 60 S CB 0.107 63.461 63.200 0.258 0.000 0.772 60 S HN 0.735 nan 8.310 nan 0.000 0.533 61 R N -0.893 119.652 120.500 0.074 0.000 2.206 61 R HA 0.223 4.563 4.340 -0.000 0.000 0.198 61 R C 1.128 177.190 176.300 -0.396 0.000 0.986 61 R CA 0.499 56.533 56.100 -0.110 0.000 1.029 61 R CB 0.010 30.293 30.300 -0.029 0.000 0.966 61 R HN 0.520 nan 8.270 nan 0.000 0.487 62 W N -1.755 119.413 121.300 -0.219 0.000 2.893 62 W HA 0.255 4.915 4.660 -0.000 0.000 0.253 62 W C 0.919 176.938 176.519 -0.834 0.000 1.171 62 W CA -0.401 56.580 57.345 -0.606 0.000 1.480 62 W CB 0.114 29.061 29.460 -0.855 0.000 0.963 62 W HN 0.016 nan 8.180 nan 0.000 0.637 63 W N -0.798 120.619 121.300 0.194 0.000 2.893 63 W HA 0.232 4.892 4.660 -0.000 0.000 0.253 63 W C 0.717 177.271 176.519 0.057 0.000 1.171 63 W CA 0.148 57.562 57.345 0.114 0.000 1.480 63 W CB -0.472 29.043 29.460 0.092 0.000 0.963 63 W HN -0.350 nan 8.180 nan 0.000 0.637 64 c N -0.032 118.702 118.600 0.224 0.000 2.779 64 c HA 0.702 5.272 4.570 -0.000 0.000 0.314 64 c C -0.432 173.670 174.090 0.020 0.000 1.231 64 c CA -1.254 55.136 56.329 0.101 0.000 1.652 64 c CB 0.896 43.450 42.510 0.074 0.000 2.198 64 c HN 0.222 nan 8.230 nan 0.000 0.483 65 N N 1.064 119.748 118.700 -0.027 0.000 2.457 65 N HA 0.367 5.107 4.740 -0.000 0.000 0.250 65 N C 0.480 175.940 175.510 -0.083 0.000 0.982 65 N CA -0.125 52.895 53.050 -0.051 0.000 0.941 65 N CB 0.898 39.355 38.487 -0.050 0.000 1.120 65 N HN 0.830 nan 8.380 nan 0.000 0.505 66 D N 2.536 122.891 120.400 -0.074 0.000 2.360 66 D HA 0.136 4.776 4.640 -0.000 0.000 0.210 66 D C 0.948 177.225 176.300 -0.038 0.000 1.047 66 D CA 0.234 54.176 54.000 -0.096 0.000 0.854 66 D CB -0.404 40.368 40.800 -0.046 0.000 0.936 66 D HN 0.631 nan 8.370 nan 0.000 0.514 67 G N 1.080 109.862 108.800 -0.030 0.000 2.246 67 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.273 67 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.273 67 G C 0.625 175.521 174.900 -0.006 0.000 1.055 67 G CA 0.351 45.437 45.100 -0.023 0.000 0.851 67 G HN 0.490 nan 8.290 nan 0.000 0.500 68 R N -1.465 119.039 120.500 0.006 0.000 2.433 68 R HA 0.148 4.487 4.340 -0.000 0.000 0.322 68 R C -0.198 176.114 176.300 0.019 0.000 0.808 68 R CA 0.158 56.269 56.100 0.019 0.000 1.046 68 R CB 0.694 31.020 30.300 0.043 0.000 1.740 68 R HN 0.242 nan 8.270 nan 0.000 0.490 69 T N 3.744 118.302 114.554 0.007 0.000 2.791 69 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 69 T C -2.562 172.115 174.700 -0.038 0.000 0.999 69 T CA -1.476 60.624 62.100 -0.000 0.000 0.952 69 T CB 2.007 70.886 68.868 0.018 0.000 0.938 69 T HN -0.085 nan 8.240 nan 0.000 0.444 70 P HA 0.291 nan 4.420 nan 0.000 0.271 70 P C 0.906 178.148 177.300 -0.096 0.000 1.216 70 P CA 0.233 63.299 63.100 -0.057 0.000 0.771 70 P CB 0.747 32.425 31.700 -0.036 0.000 0.864 71 G N 1.654 110.376 108.800 -0.130 0.000 2.159 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 71 G C 0.442 175.150 174.900 -0.320 0.000 0.977 71 G CA 0.219 45.195 45.100 -0.206 0.000 0.652 71 G HN 0.790 nan 8.290 nan 0.000 0.531 72 S N 0.384 115.936 115.700 -0.246 0.000 2.596 72 S HA 0.273 4.743 4.470 -0.000 0.000 0.298 72 S C 1.853 176.254 174.600 -0.332 0.000 1.255 72 S CA 0.593 58.633 58.200 -0.267 0.000 1.083 72 S CB 0.310 63.418 63.200 -0.152 0.000 0.837 72 S HN 0.413 nan 8.310 nan 0.000 0.499 73 R N 3.436 123.657 120.500 -0.465 0.000 2.225 73 R HA 0.137 4.477 4.340 -0.000 0.000 0.194 73 R C 0.695 176.832 176.300 -0.272 0.000 0.957 73 R CA 0.212 56.040 56.100 -0.454 0.000 1.042 73 R CB -1.318 28.528 30.300 -0.758 0.000 1.004 73 R HN 0.808 nan 8.270 nan 0.000 0.509 74 N N 1.199 119.770 118.700 -0.216 0.000 2.714 74 N HA -0.165 4.574 4.740 -0.000 0.000 0.252 74 N C 0.381 175.864 175.510 -0.046 0.000 1.014 74 N CA 0.122 53.117 53.050 -0.091 0.000 0.735 74 N CB -0.828 37.619 38.487 -0.067 0.000 0.924 74 N HN 0.051 nan 8.380 nan 0.000 0.540 75 L N -0.890 120.278 121.223 -0.091 0.000 2.187 75 L HA -0.108 4.231 4.340 -0.000 0.000 0.213 75 L C 2.287 179.281 176.870 0.207 0.000 1.100 75 L CA 1.347 56.189 54.840 0.004 0.000 0.765 75 L CB -0.717 41.215 42.059 -0.211 0.000 0.904 75 L HN 0.613 nan 8.230 nan 0.000 0.437 76 c N -1.099 117.675 118.600 0.289 0.000 2.562 76 c HA 0.154 4.724 4.570 -0.000 0.000 0.266 76 c C 1.288 175.457 174.090 0.132 0.000 1.382 76 c CA -0.270 56.209 56.329 0.250 0.000 1.742 76 c CB -1.648 41.020 42.510 0.265 0.000 1.812 76 c HN 0.771 nan 8.230 nan 0.000 0.559 77 N N 0.141 118.896 118.700 0.091 0.000 2.696 77 N HA -0.213 4.527 4.740 -0.000 0.000 0.256 77 N C -1.081 174.452 175.510 0.039 0.000 1.031 77 N CA 0.598 53.675 53.050 0.046 0.000 0.730 77 N CB -1.003 37.510 38.487 0.043 0.000 0.894 77 N HN 0.530 nan 8.380 nan 0.000 0.544 78 I N -0.045 120.546 120.570 0.036 0.000 2.842 78 I HA 0.533 4.703 4.170 -0.000 0.000 0.297 78 I C -2.579 173.536 176.117 -0.003 0.000 1.380 78 I CA -2.024 59.289 61.300 0.021 0.000 1.018 78 I CB 2.111 40.133 38.000 0.037 0.000 1.311 78 I HN -0.068 nan 8.210 nan 0.000 0.439 79 P HA 0.230 nan 4.420 nan 0.000 0.275 79 P C 0.311 177.552 177.300 -0.100 0.000 1.227 79 P CA -0.247 62.816 63.100 -0.062 0.000 0.781 79 P CB 0.625 32.292 31.700 -0.055 0.000 0.906 80 c N 1.151 119.636 118.600 -0.193 0.000 2.413 80 c HA -0.146 4.424 4.570 -0.000 0.000 0.277 80 c C 2.716 176.611 174.090 -0.325 0.000 1.265 80 c CA 1.828 57.947 56.329 -0.351 0.000 1.752 80 c CB -1.758 40.252 42.510 -0.832 0.000 1.998 80 c HN 0.687 nan 8.230 nan 0.000 0.489 81 S N 1.814 117.362 115.700 -0.253 0.000 2.419 81 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 81 S C 1.814 176.381 174.600 -0.056 0.000 1.019 81 S CA 1.354 59.476 58.200 -0.131 0.000 0.982 81 S CB -0.449 62.702 63.200 -0.082 0.000 0.789 81 S HN 0.642 nan 8.310 nan 0.000 0.490 82 A N 1.185 123.974 122.820 -0.052 0.000 2.168 82 A HA 0.349 4.669 4.320 -0.000 0.000 0.215 82 A C 1.865 179.451 177.584 0.004 0.000 1.152 82 A CA 0.630 52.658 52.037 -0.016 0.000 0.716 82 A CB -0.559 18.433 19.000 -0.013 0.000 0.794 82 A HN 0.611 nan 8.150 nan 0.000 0.465 83 L N -0.740 120.486 121.223 0.006 0.000 2.685 83 L HA 0.276 4.616 4.340 -0.000 0.000 0.233 83 L C -0.015 176.905 176.870 0.083 0.000 1.173 83 L CA 0.011 54.880 54.840 0.047 0.000 0.961 83 L CB -0.001 42.101 42.059 0.071 0.000 1.217 83 L HN 0.238 nan 8.230 nan 0.000 0.478 84 L N -0.477 120.789 121.223 0.072 0.000 3.030 84 L HA 0.309 4.649 4.340 -0.000 0.000 0.252 84 L C 0.233 177.146 176.870 0.070 0.000 1.316 84 L CA 0.077 54.975 54.840 0.097 0.000 0.975 84 L CB 0.773 42.902 42.059 0.116 0.000 1.357 84 L HN 0.043 nan 8.230 nan 0.000 0.534 85 S N -1.530 114.209 115.700 0.065 0.000 2.648 85 S HA 0.410 4.880 4.470 -0.000 0.000 0.305 85 S C 1.125 175.765 174.600 0.067 0.000 1.094 85 S CA -0.406 57.826 58.200 0.052 0.000 0.983 85 S CB 2.021 65.245 63.200 0.040 0.000 1.101 85 S HN 0.244 nan 8.310 nan 0.000 0.514 86 S N 1.283 117.006 115.700 0.038 0.000 2.402 86 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 86 S C 0.355 175.013 174.600 0.097 0.000 1.021 86 S CA 0.814 59.023 58.200 0.015 0.000 0.974 86 S CB -0.298 62.874 63.200 -0.046 0.000 0.800 86 S HN 0.787 nan 8.310 nan 0.000 0.484 87 D N 1.368 121.815 120.400 0.079 0.000 2.317 87 D HA 0.129 4.768 4.640 -0.000 0.000 0.252 87 D C 0.933 177.256 176.300 0.039 0.000 1.174 87 D CA -0.421 53.628 54.000 0.083 0.000 0.866 87 D CB 0.526 41.363 40.800 0.062 0.000 1.127 87 D HN 0.320 nan 8.370 nan 0.000 0.467 88 I N 0.804 121.349 120.570 -0.041 0.000 3.646 88 I HA 0.014 4.184 4.170 -0.000 0.000 0.301 88 I C 1.148 177.081 176.117 -0.307 0.000 1.276 88 I CA -0.202 60.989 61.300 -0.182 0.000 1.254 88 I CB -0.233 37.583 38.000 -0.307 0.000 1.020 88 I HN 0.121 nan 8.210 nan 0.000 0.473 89 T N 2.038 116.449 114.554 -0.239 0.000 2.570 89 T HA -0.272 4.077 4.350 -0.000 0.000 0.266 89 T C 2.189 176.849 174.700 -0.065 0.000 1.071 89 T CA 2.297 64.332 62.100 -0.109 0.000 1.172 89 T CB -0.488 68.436 68.868 0.093 0.000 0.864 89 T HN 0.630 nan 8.240 nan 0.000 0.421 90 A N 1.367 124.170 122.820 -0.029 0.000 1.892 90 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 90 A C 2.645 180.217 177.584 -0.020 0.000 1.188 90 A CA 2.311 54.342 52.037 -0.010 0.000 0.631 90 A CB -1.031 17.973 19.000 0.006 0.000 0.822 90 A HN 0.465 nan 8.150 nan 0.000 0.447 91 S N -0.658 115.022 115.700 -0.033 0.000 2.383 91 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 91 S C 1.883 176.440 174.600 -0.072 0.000 1.026 91 S CA 1.348 59.536 58.200 -0.020 0.000 0.981 91 S CB -0.421 62.773 63.200 -0.009 0.000 0.818 91 S HN 0.354 nan 8.310 nan 0.000 0.472 92 V N 3.003 122.819 119.914 -0.163 0.000 2.307 92 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 92 V C 2.137 178.110 176.094 -0.202 0.000 1.045 92 V CA 1.488 63.643 62.300 -0.242 0.000 1.024 92 V CB -0.774 30.853 31.823 -0.326 0.000 0.651 92 V HN 0.419 nan 8.190 nan 0.000 0.449 93 N N -0.421 118.205 118.700 -0.122 0.000 2.149 93 N HA -0.194 4.545 4.740 -0.000 0.000 0.188 93 N C 1.865 177.340 175.510 -0.059 0.000 1.019 93 N CA 1.821 54.821 53.050 -0.084 0.000 0.857 93 N CB -0.770 37.700 38.487 -0.029 0.000 0.997 93 N HN 0.595 nan 8.380 nan 0.000 0.426 94 c N 0.818 119.401 118.600 -0.029 0.000 2.475 94 c HA 0.247 4.817 4.570 -0.000 0.000 0.279 94 c C 2.735 176.795 174.090 -0.050 0.000 1.322 94 c CA 0.780 57.112 56.329 0.004 0.000 1.734 94 c CB -1.167 41.375 42.510 0.053 0.000 2.005 94 c HN 0.443 nan 8.230 nan 0.000 0.495 95 A N 0.442 123.245 122.820 -0.028 0.000 1.972 95 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 95 A C 2.220 179.792 177.584 -0.019 0.000 1.169 95 A CA 1.761 53.847 52.037 0.082 0.000 0.635 95 A CB -0.567 18.514 19.000 0.135 0.000 0.810 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.294 119.980 120.400 -0.210 0.000 2.148 96 K HA -0.076 4.243 4.320 -0.000 0.000 0.204 96 K C 1.944 178.556 176.600 0.020 0.000 1.050 96 K CA 1.320 57.427 56.287 -0.301 0.000 0.942 96 K CB -0.091 32.122 32.500 -0.479 0.000 0.724 96 K HN 0.425 nan 8.250 nan 0.000 0.446 97 K N 0.607 121.008 120.400 0.002 0.000 2.103 97 K HA -0.029 4.290 4.320 -0.000 0.000 0.204 97 K C 2.042 178.651 176.600 0.015 0.000 1.052 97 K CA 0.938 57.268 56.287 0.072 0.000 0.945 97 K CB -0.017 32.556 32.500 0.120 0.000 0.722 97 K HN 0.103 nan 8.250 nan 0.000 0.443 98 I N 1.040 121.475 120.570 -0.224 0.000 2.202 98 I HA -0.167 4.002 4.170 -0.000 0.000 0.242 98 I C 0.785 176.795 176.117 -0.178 0.000 1.091 98 I CA 0.819 61.774 61.300 -0.575 0.000 1.368 98 I CB 0.041 37.480 38.000 -0.935 0.000 1.058 98 I HN -0.166 nan 8.210 nan 0.000 0.410 99 V N 1.718 121.672 119.914 0.067 0.000 2.276 99 V HA 0.068 4.188 4.120 -0.000 0.000 0.249 99 V C 1.052 177.317 176.094 0.284 0.000 1.160 99 V CA 0.279 62.722 62.300 0.239 0.000 1.042 99 V CB 0.351 32.478 31.823 0.507 0.000 1.224 99 V HN 0.219 nan 8.190 nan 0.000 0.496 100 S N 2.574 118.372 115.700 0.163 0.000 2.528 100 S HA 0.041 4.511 4.470 -0.000 0.000 0.219 100 S C 0.555 175.207 174.600 0.087 0.000 0.985 100 S CA 0.457 58.736 58.200 0.133 0.000 0.914 100 S CB -0.080 63.194 63.200 0.123 0.000 0.776 100 S HN 1.015 nan 8.310 nan 0.000 0.526 101 D N -1.681 118.781 120.400 0.102 0.000 2.838 101 D HA 0.298 4.938 4.640 -0.000 0.000 0.334 101 D C 0.312 176.686 176.300 0.124 0.000 1.315 101 D CA -0.521 53.520 54.000 0.068 0.000 0.917 101 D CB 0.192 41.019 40.800 0.046 0.000 1.435 101 D HN -0.110 nan 8.370 nan 0.000 0.517 102 G N -0.823 108.003 108.800 0.042 0.000 3.374 102 G HA2 0.087 4.047 3.960 -0.000 0.000 0.252 102 G HA3 0.087 4.047 3.960 -0.000 0.000 0.252 102 G C 0.154 175.091 174.900 0.061 0.000 1.326 102 G CA -0.262 44.816 45.100 -0.036 0.000 1.133 102 G HN 0.461 nan 8.290 nan 0.000 0.528 103 N N -1.007 117.803 118.700 0.184 0.000 2.011 103 N HA -0.010 4.729 4.740 -0.000 0.000 0.228 103 N C 2.065 177.658 175.510 0.139 0.000 1.378 103 N CA 0.423 53.581 53.050 0.180 0.000 0.852 103 N CB 0.744 39.293 38.487 0.103 0.000 1.111 103 N HN 0.281 nan 8.380 nan 0.000 0.497 104 G N 1.397 110.280 108.800 0.139 0.000 2.462 104 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 104 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 104 G C 1.425 176.234 174.900 -0.152 0.000 1.121 104 G CA 0.452 45.561 45.100 0.014 0.000 0.758 104 G HN 0.179 nan 8.290 nan 0.000 0.559 105 M N 0.799 120.103 119.600 -0.495 0.000 2.549 105 M HA 0.010 4.489 4.480 -0.000 0.000 0.260 105 M C 1.632 177.761 176.300 -0.285 0.000 1.076 105 M CA 0.401 55.208 55.300 -0.822 0.000 1.090 105 M CB -0.261 30.870 32.600 -2.449 0.000 1.418 105 M HN 0.144 nan 8.290 nan 0.000 0.486 106 N N 0.906 119.569 118.700 -0.062 0.000 2.573 106 N HA -0.044 4.696 4.740 -0.000 0.000 0.187 106 N C 1.540 177.077 175.510 0.046 0.000 1.107 106 N CA 0.804 53.963 53.050 0.181 0.000 0.918 106 N CB 0.029 38.613 38.487 0.161 0.000 0.966 106 N HN 0.338 nan 8.380 nan 0.000 0.448 107 A N 0.116 122.849 122.820 -0.145 0.000 2.019 107 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 107 A C 0.683 177.984 177.584 -0.471 0.000 1.164 107 A CA 0.539 52.309 52.037 -0.446 0.000 0.644 107 A CB -0.151 18.271 19.000 -0.962 0.000 0.805 107 A HN 0.280 nan 8.150 nan 0.000 0.449 108 W N 0.016 121.285 121.300 -0.051 0.000 2.291 108 W HA 0.393 5.053 4.660 -0.000 0.000 0.312 108 W C 0.616 177.191 176.519 0.093 0.000 1.061 108 W CA -0.871 56.484 57.345 0.017 0.000 1.296 108 W CB 1.161 30.625 29.460 0.007 0.000 1.223 108 W HN -0.046 nan 8.180 nan 0.000 0.421 109 V N 3.764 123.801 119.914 0.205 0.000 2.332 109 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 109 V C 2.329 178.502 176.094 0.131 0.000 1.055 109 V CA 2.675 65.055 62.300 0.135 0.000 1.038 109 V CB -0.985 30.879 31.823 0.067 0.000 0.651 109 V HN 0.723 nan 8.190 nan 0.000 0.450 110 A N -1.073 121.850 122.820 0.171 0.000 1.940 110 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 110 A C 1.954 179.590 177.584 0.087 0.000 1.176 110 A CA 2.069 54.166 52.037 0.101 0.000 0.631 110 A CB -0.828 18.279 19.000 0.179 0.000 0.814 110 A HN 0.780 nan 8.150 nan 0.000 0.446 111 W N 0.329 121.658 121.300 0.047 0.000 2.407 111 W HA -0.085 4.575 4.660 -0.001 0.000 0.305 111 W C 2.379 178.885 176.519 -0.022 0.000 1.196 111 W CA 1.625 58.962 57.345 -0.013 0.000 1.311 111 W CB -0.155 29.256 29.460 -0.082 0.000 1.135 111 W HN 0.254 nan 8.180 nan 0.000 0.514 112 R N 0.379 120.932 120.500 0.089 0.000 2.096 112 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 112 R C 1.529 177.672 176.300 -0.263 0.000 1.127 112 R CA 1.899 57.918 56.100 -0.135 0.000 0.968 112 R CB -0.542 29.840 30.300 0.136 0.000 0.861 112 R HN 0.240 nan 8.270 nan 0.000 0.440 113 N N 0.041 118.628 118.700 -0.189 0.000 2.387 113 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 113 N C 1.311 176.646 175.510 -0.291 0.000 1.022 113 N CA 0.836 53.764 53.050 -0.203 0.000 0.883 113 N CB 0.095 38.497 38.487 -0.142 0.000 1.019 113 N HN 0.274 nan 8.380 nan 0.000 0.435 114 R N -0.768 119.502 120.500 -0.384 0.000 2.308 114 R HA 0.318 4.657 4.340 -0.000 0.000 0.202 114 R C 1.035 177.113 176.300 -0.370 0.000 0.898 114 R CA 0.115 55.887 56.100 -0.546 0.000 1.046 114 R CB 0.375 29.968 30.300 -1.178 0.000 1.026 114 R HN 0.167 nan 8.270 nan 0.000 0.512 115 c N 0.324 118.691 118.600 -0.388 0.000 2.553 115 c HA 0.172 4.741 4.570 -0.000 0.000 0.447 115 c C 1.061 174.855 174.090 -0.493 0.000 1.351 115 c CA -0.477 55.664 56.329 -0.314 0.000 2.354 115 c CB 0.171 42.460 42.510 -0.368 0.000 2.905 115 c HN 0.263 nan 8.230 nan 0.000 0.554 116 K N 1.138 120.978 120.400 -0.933 0.000 2.451 116 K HA 0.349 4.668 4.320 -0.000 0.000 0.280 116 K C 1.074 177.468 176.600 -0.343 0.000 1.020 116 K CA 1.235 57.059 56.287 -0.771 0.000 1.008 116 K CB -0.059 31.845 32.500 -0.994 0.000 0.917 116 K HN 0.624 nan 8.250 nan 0.000 0.478 117 G N 2.312 111.003 108.800 -0.181 0.000 2.195 117 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 117 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 117 G C 0.125 174.992 174.900 -0.055 0.000 0.984 117 G CA 0.454 45.495 45.100 -0.098 0.000 0.633 117 G HN 0.834 nan 8.290 nan 0.000 0.525 118 T N -2.224 112.306 114.554 -0.040 0.000 2.949 118 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 118 T C -0.375 174.368 174.700 0.072 0.000 1.034 118 T CA 0.232 62.349 62.100 0.027 0.000 1.018 118 T CB 2.222 71.139 68.868 0.082 0.000 1.135 118 T HN 0.058 nan 8.240 nan 0.000 0.532 119 D N 1.480 121.928 120.400 0.080 0.000 2.551 119 D HA 0.128 4.768 4.640 -0.000 0.000 0.223 119 D C 1.704 178.105 176.300 0.169 0.000 1.144 119 D CA -0.403 53.648 54.000 0.086 0.000 1.025 119 D CB -0.317 40.502 40.800 0.031 0.000 1.085 119 D HN 0.523 nan 8.370 nan 0.000 0.506 120 V N 1.451 121.513 119.914 0.248 0.000 2.568 120 V HA -0.242 3.877 4.120 -0.000 0.000 0.253 120 V C 2.031 178.362 176.094 0.395 0.000 1.072 120 V CA 1.643 64.198 62.300 0.424 0.000 1.084 120 V CB -0.847 31.162 31.823 0.309 0.000 0.676 120 V HN 0.503 nan 8.190 nan 0.000 0.469 121 Q N 0.779 120.713 119.800 0.224 0.000 2.291 121 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 121 Q C 2.206 178.281 176.000 0.126 0.000 0.976 121 Q CA 1.542 57.447 55.803 0.169 0.000 0.875 121 Q CB -0.328 28.476 28.738 0.111 0.000 0.927 121 Q HN 0.766 nan 8.270 nan 0.000 0.450 122 A N -0.014 122.840 122.820 0.057 0.000 2.024 122 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 122 A C 1.322 178.826 177.584 -0.132 0.000 1.164 122 A CA 1.146 53.125 52.037 -0.097 0.000 0.643 122 A CB -1.019 17.840 19.000 -0.236 0.000 0.806 122 A HN 0.650 nan 8.150 nan 0.000 0.451 123 W N 0.065 121.395 121.300 0.051 0.000 2.595 123 W HA 0.048 4.708 4.660 0.001 0.000 0.257 123 W C 1.861 178.400 176.519 0.034 0.000 1.267 123 W CA 0.962 58.339 57.345 0.054 0.000 1.300 123 W CB -0.163 29.341 29.460 0.073 0.000 1.120 123 W HN 0.529 nan 8.180 nan 0.000 0.618 124 I N -2.720 117.978 120.570 0.213 0.000 4.181 124 I HA 0.304 4.474 4.170 -0.000 0.000 0.331 124 I C 0.816 176.977 176.117 0.073 0.000 1.312 124 I CA -0.386 60.992 61.300 0.130 0.000 1.146 124 I CB -0.308 37.765 38.000 0.122 0.000 1.074 124 I HN -0.360 nan 8.210 nan 0.000 0.402 125 R N 2.614 123.146 120.500 0.054 0.000 2.522 125 R HA 0.274 4.614 4.340 -0.000 0.000 0.284 125 R C 1.095 177.406 176.300 0.018 0.000 1.032 125 R CA 1.008 57.125 56.100 0.028 0.000 1.049 125 R CB 0.285 30.592 30.300 0.012 0.000 0.956 125 R HN 0.586 nan 8.270 nan 0.000 0.422 126 G N 1.616 110.426 108.800 0.017 0.000 2.176 126 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.253 126 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.253 126 G C 0.091 175.001 174.900 0.017 0.000 0.979 126 G CA -0.164 44.944 45.100 0.012 0.000 0.641 126 G HN 0.626 nan 8.290 nan 0.000 0.530 127 c N 2.268 120.882 118.600 0.023 0.000 2.350 127 c HA 0.723 5.293 4.570 -0.000 0.000 0.348 127 c C 0.719 174.819 174.090 0.018 0.000 1.260 127 c CA -1.232 55.110 56.329 0.022 0.000 1.966 127 c CB 0.905 43.431 42.510 0.027 0.000 2.380 127 c HN 0.418 nan 8.230 nan 0.000 0.535 128 R N 3.396 123.904 120.500 0.014 0.000 2.234 128 R HA 0.648 4.988 4.340 -0.000 0.000 0.324 128 R C -0.573 175.733 176.300 0.010 0.000 1.054 128 R CA 0.151 56.258 56.100 0.012 0.000 0.912 128 R CB 0.079 30.385 30.300 0.010 0.000 1.030 128 R HN 0.686 nan 8.270 nan 0.000 0.455 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502