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 1rfp_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.180 0.000 1.064 2 V N 5.174 125.083 119.914 -0.009 0.000 2.318 2 V HA 0.389 4.502 4.120 -0.012 0.000 0.271 2 V C -0.229 175.895 176.094 0.051 0.000 1.030 2 V CA -0.512 61.845 62.300 0.095 0.000 0.844 2 V CB 0.152 32.028 31.823 0.089 0.000 1.015 2 V HN 0.551 nan 8.190 nan 0.000 0.460 3 F N 2.680 122.651 119.950 0.035 0.000 2.410 3 F HA 0.549 5.078 4.527 0.003 0.000 0.334 3 F C 1.304 177.031 175.800 -0.121 0.000 1.134 3 F CA 0.611 58.569 58.000 -0.070 0.000 1.227 3 F CB 0.841 39.743 39.000 -0.163 0.000 1.194 3 F HN 0.534 nan 8.300 nan 0.000 0.571 4 G N 1.717 110.546 108.800 0.047 0.000 2.504 4 G HA2 0.247 4.200 3.960 -0.012 0.000 0.288 4 G HA3 0.247 4.200 3.960 -0.012 0.000 0.288 4 G C 0.681 175.454 174.900 -0.212 0.000 1.182 4 G CA -0.613 44.474 45.100 -0.022 0.000 0.894 4 G HN 0.757 nan 8.290 nan 0.000 0.521 5 R N -0.134 120.244 120.500 -0.203 0.000 2.097 5 R HA -0.142 4.190 4.340 -0.012 0.000 0.236 5 R C 2.353 178.555 176.300 -0.164 0.000 1.135 5 R CA 2.279 58.210 56.100 -0.282 0.000 0.934 5 R CB -0.639 29.708 30.300 0.079 0.000 0.846 5 R HN 0.544 nan 8.270 nan 0.000 0.431 6 c N 0.408 118.980 118.600 -0.048 0.000 2.450 6 c HA -0.006 4.557 4.570 -0.012 0.000 0.279 6 c C 2.488 176.570 174.090 -0.013 0.000 1.335 6 c CA 0.537 56.857 56.329 -0.015 0.000 1.749 6 c CB -0.749 41.767 42.510 0.010 0.000 1.963 6 c HN 0.647 nan 8.230 nan 0.000 0.501 7 E N 0.732 120.935 120.200 0.005 0.000 2.051 7 E HA -0.232 4.110 4.350 -0.012 0.000 0.192 7 E C 2.055 178.717 176.600 0.103 0.000 0.991 7 E CA 1.072 57.524 56.400 0.087 0.000 0.799 7 E CB -0.161 29.624 29.700 0.141 0.000 0.748 7 E HN 0.501 nan 8.360 nan 0.000 0.449 8 L N 0.860 122.065 121.223 -0.029 0.000 2.046 8 L HA -0.073 4.260 4.340 -0.012 0.000 0.208 8 L C 2.282 179.013 176.870 -0.232 0.000 1.077 8 L CA 2.127 56.765 54.840 -0.338 0.000 0.747 8 L CB -0.733 40.962 42.059 -0.606 0.000 0.896 8 L HN 0.176 nan 8.230 nan 0.000 0.432 9 A N -0.410 122.325 122.820 -0.141 0.000 1.908 9 A HA -0.183 4.129 4.320 -0.012 0.000 0.218 9 A C 2.454 180.015 177.584 -0.040 0.000 1.181 9 A CA 2.097 54.098 52.037 -0.061 0.000 0.627 9 A CB -1.231 17.767 19.000 -0.003 0.000 0.818 9 A HN 0.585 nan 8.150 nan 0.000 0.445 10 A N -0.317 122.490 122.820 -0.021 0.000 1.873 10 A HA 0.187 4.500 4.320 -0.012 0.000 0.215 10 A C 2.525 180.111 177.584 0.004 0.000 1.186 10 A CA 2.100 54.137 52.037 -0.000 0.000 0.616 10 A CB -1.045 17.965 19.000 0.017 0.000 0.823 10 A HN 1.091 nan 8.150 nan 0.000 0.442 11 A N -0.617 122.209 122.820 0.009 0.000 1.902 11 A HA -0.111 4.201 4.320 -0.012 0.000 0.217 11 A C 2.266 179.889 177.584 0.064 0.000 1.181 11 A CA 1.812 53.886 52.037 0.062 0.000 0.623 11 A CB -0.529 18.490 19.000 0.032 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.978 118.568 119.600 -0.090 0.000 2.132 12 M HA -0.129 4.344 4.480 -0.012 0.000 0.263 12 M C 2.290 178.531 176.300 -0.099 0.000 1.065 12 M CA 1.896 57.107 55.300 -0.148 0.000 1.122 12 M CB -0.266 32.209 32.600 -0.208 0.000 1.365 12 M HN 0.471 nan 8.290 nan 0.000 0.411 13 K N 0.573 120.938 120.400 -0.057 0.000 2.026 13 K HA -0.197 4.116 4.320 -0.012 0.000 0.208 13 K C 2.130 178.702 176.600 -0.047 0.000 1.048 13 K CA 1.430 57.693 56.287 -0.040 0.000 0.929 13 K CB -0.111 32.381 32.500 -0.014 0.000 0.713 13 K HN 0.154 nan 8.250 nan 0.000 0.439 14 R N -0.289 120.184 120.500 -0.044 0.000 2.120 14 R HA -0.145 4.188 4.340 -0.012 0.000 0.234 14 R C 1.100 177.282 176.300 -0.197 0.000 1.123 14 R CA 1.712 57.748 56.100 -0.106 0.000 0.975 14 R CB -0.141 30.091 30.300 -0.112 0.000 0.866 14 R HN 0.367 nan 8.270 nan 0.000 0.446 15 H N -1.488 117.505 119.070 -0.127 0.000 2.536 15 H HA 0.212 4.759 4.556 -0.014 0.000 0.276 15 H C 0.768 175.980 175.328 -0.193 0.000 1.019 15 H CA 0.737 56.690 56.048 -0.159 0.000 1.159 15 H CB 0.808 30.451 29.762 -0.197 0.000 1.373 15 H HN 0.527 nan 8.280 nan 0.000 0.584 16 G N 0.387 109.137 108.800 -0.085 0.000 2.147 16 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.244 16 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.244 16 G C 0.902 175.722 174.900 -0.133 0.000 1.005 16 G CA 0.430 45.483 45.100 -0.079 0.000 0.713 16 G HN 0.452 nan 8.290 nan 0.000 0.515 17 L N -0.211 120.860 121.223 -0.253 0.000 2.375 17 L HA 0.157 4.490 4.340 -0.012 0.000 0.215 17 L C 1.360 178.133 176.870 -0.163 0.000 1.108 17 L CA 0.354 54.914 54.840 -0.468 0.000 0.830 17 L CB -0.044 41.454 42.059 -0.935 0.000 0.959 17 L HN 0.281 nan 8.230 nan 0.000 0.457 18 D N 1.132 121.522 120.400 -0.018 0.000 2.412 18 D HA -0.062 4.571 4.640 -0.012 0.000 0.257 18 D C 0.455 176.852 176.300 0.162 0.000 1.217 18 D CA 0.581 54.649 54.000 0.113 0.000 0.897 18 D CB 0.090 40.934 40.800 0.075 0.000 1.132 18 D HN 0.151 nan 8.370 nan 0.000 0.493 19 N N 1.450 120.299 118.700 0.249 0.000 2.828 19 N HA -0.314 4.419 4.740 -0.012 0.000 0.248 19 N C -0.780 174.863 175.510 0.222 0.000 1.044 19 N CA 0.420 53.594 53.050 0.207 0.000 0.851 19 N CB -1.635 36.916 38.487 0.107 0.000 1.136 19 N HN 0.497 nan 8.380 nan 0.000 0.572 20 Y N 1.562 121.981 120.300 0.198 0.000 2.650 20 Y HA 0.163 4.706 4.550 -0.011 0.000 0.331 20 Y C 1.154 177.232 175.900 0.298 0.000 1.165 20 Y CA 0.309 58.506 58.100 0.161 0.000 1.473 20 Y CB 0.323 38.800 38.460 0.028 0.000 1.224 20 Y HN 0.101 nan 8.280 nan 0.000 0.533 21 R N 3.868 124.193 120.500 -0.292 0.000 3.770 21 R HA -0.202 4.131 4.340 -0.012 0.000 0.305 21 R C 0.891 177.180 176.300 -0.018 0.000 1.184 21 R CA 1.123 57.162 56.100 -0.102 0.000 0.823 21 R CB -1.738 28.634 30.300 0.120 0.000 1.285 21 R HN 1.447 nan 8.270 nan 0.000 0.499 22 G N -2.806 105.967 108.800 -0.045 0.000 2.176 22 G HA2 -0.374 3.579 3.960 -0.012 0.000 0.253 22 G HA3 -0.374 3.579 3.960 -0.012 0.000 0.253 22 G C -0.214 174.551 174.900 -0.226 0.000 0.979 22 G CA 0.269 45.272 45.100 -0.163 0.000 0.641 22 G HN 0.340 nan 8.290 nan 0.000 0.530 23 Y N 2.522 122.886 120.300 0.106 0.000 2.404 23 Y HA 0.533 5.076 4.550 -0.012 0.000 0.344 23 Y C 1.255 177.272 175.900 0.195 0.000 0.970 23 Y CA -0.252 57.885 58.100 0.061 0.000 1.180 23 Y CB 1.141 39.494 38.460 -0.178 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.338 118.183 115.700 0.242 0.000 2.580 24 S HA -0.026 4.437 4.470 -0.012 0.000 0.266 24 S C 1.178 175.975 174.600 0.328 0.000 1.354 24 S CA -0.706 57.638 58.200 0.240 0.000 1.008 24 S CB 0.705 64.005 63.200 0.168 0.000 0.898 24 S HN 0.740 nan 8.310 nan 0.000 0.555 25 L N 2.610 124.008 121.223 0.292 0.000 2.043 25 L HA 0.045 4.378 4.340 -0.012 0.000 0.212 25 L C 2.545 179.577 176.870 0.269 0.000 1.075 25 L CA 2.487 57.506 54.840 0.299 0.000 0.752 25 L CB -1.634 40.528 42.059 0.172 0.000 0.891 25 L HN 1.027 nan 8.230 nan 0.000 0.432 26 G N -0.943 107.999 108.800 0.236 0.000 2.469 26 G HA2 -0.332 3.620 3.960 -0.012 0.000 0.220 26 G HA3 -0.332 3.620 3.960 -0.012 0.000 0.220 26 G C 1.503 176.530 174.900 0.211 0.000 1.136 26 G CA 0.921 46.182 45.100 0.269 0.000 0.759 26 G HN 0.491 nan 8.290 nan 0.000 0.562 27 N N 0.215 119.010 118.700 0.159 0.000 2.084 27 N HA -0.122 4.610 4.740 -0.012 0.000 0.190 27 N C 2.016 177.399 175.510 -0.212 0.000 1.030 27 N CA 1.350 54.431 53.050 0.052 0.000 0.849 27 N CB -0.311 38.134 38.487 -0.070 0.000 1.012 27 N HN 0.595 nan 8.380 nan 0.000 0.423 28 W N 1.220 122.452 121.300 -0.114 0.000 2.381 28 W HA -0.042 4.611 4.660 -0.012 0.000 0.301 28 W C 2.364 178.745 176.519 -0.230 0.000 1.205 28 W CA 0.121 57.312 57.345 -0.257 0.000 1.285 28 W CB -0.710 28.608 29.460 -0.237 0.000 1.133 28 W HN -0.185 nan 8.180 nan 0.000 0.521 29 V N -0.547 119.401 119.914 0.057 0.000 2.427 29 V HA -0.309 3.804 4.120 -0.012 0.000 0.248 29 V C 2.157 178.079 176.094 -0.287 0.000 1.051 29 V CA 1.676 63.969 62.300 -0.011 0.000 1.048 29 V CB -1.125 30.752 31.823 0.089 0.000 0.666 29 V HN 0.426 nan 8.190 nan 0.000 0.456 30 c N 0.509 118.795 118.600 -0.523 0.000 2.429 30 c HA -0.082 4.481 4.570 -0.012 0.000 0.277 30 c C 3.105 176.881 174.090 -0.524 0.000 1.262 30 c CA 0.882 56.596 56.329 -1.024 0.000 1.733 30 c CB -1.170 40.980 42.510 -0.600 0.000 2.010 30 c HN 0.574 nan 8.230 nan 0.000 0.483 31 A N 0.458 123.139 122.820 -0.232 0.000 1.908 31 A HA 0.058 4.370 4.320 -0.012 0.000 0.218 31 A C 2.486 179.930 177.584 -0.233 0.000 1.181 31 A CA 2.389 54.325 52.037 -0.168 0.000 0.627 31 A CB -1.211 17.574 19.000 -0.358 0.000 0.818 31 A HN 0.867 nan 8.150 nan 0.000 0.445 32 A N -0.135 122.545 122.820 -0.232 0.000 1.902 32 A HA -0.146 4.167 4.320 -0.012 0.000 0.217 32 A C 2.057 179.434 177.584 -0.345 0.000 1.181 32 A CA 2.398 54.347 52.037 -0.147 0.000 0.623 32 A CB -0.441 18.582 19.000 0.039 0.000 0.818 32 A HN 0.486 nan 8.150 nan 0.000 0.443 33 K N -0.436 119.533 120.400 -0.718 0.000 2.020 33 K HA -0.150 4.163 4.320 -0.012 0.000 0.212 33 K C 1.304 177.335 176.600 -0.949 0.000 1.050 33 K CA 2.089 57.524 56.287 -1.421 0.000 0.929 33 K CB -0.689 30.729 32.500 -1.803 0.000 0.714 33 K HN 0.368 nan 8.250 nan 0.000 0.443 34 F N 1.038 120.756 119.950 -0.388 0.000 2.512 34 F HA 0.117 4.638 4.527 -0.010 0.000 0.296 34 F C 2.123 177.844 175.800 -0.132 0.000 1.110 34 F CA 0.585 58.455 58.000 -0.217 0.000 1.446 34 F CB -0.098 38.806 39.000 -0.160 0.000 1.092 34 F HN 0.097 nan 8.300 nan 0.000 0.554 35 E N -0.245 119.954 120.200 -0.001 0.000 2.086 35 E HA -0.055 4.288 4.350 -0.012 0.000 0.190 35 E C 1.944 178.551 176.600 0.010 0.000 0.975 35 E CA 1.609 58.036 56.400 0.045 0.000 0.813 35 E CB -0.224 29.514 29.700 0.065 0.000 0.768 35 E HN 0.400 nan 8.360 nan 0.000 0.457 36 S N -0.829 114.837 115.700 -0.056 0.000 2.787 36 S HA 0.100 4.563 4.470 -0.012 0.000 0.255 36 S C 0.458 175.010 174.600 -0.079 0.000 1.051 36 S CA 0.210 58.392 58.200 -0.031 0.000 1.124 36 S CB 0.270 63.482 63.200 0.019 0.000 1.104 36 S HN 0.085 nan 8.310 nan 0.000 0.623 37 N N 1.100 119.656 118.700 -0.240 0.000 2.747 37 N HA -0.220 4.513 4.740 -0.012 0.000 0.249 37 N C -0.413 174.970 175.510 -0.212 0.000 1.107 37 N CA 0.894 53.731 53.050 -0.356 0.000 0.707 37 N CB -2.414 35.981 38.487 -0.152 0.000 1.054 37 N HN 0.559 nan 8.380 nan 0.000 0.555 38 F N -3.785 116.139 119.950 -0.042 0.000 2.953 38 F HA -0.262 4.258 4.527 -0.013 0.000 0.292 38 F C 0.750 176.613 175.800 0.104 0.000 0.747 38 F CA 0.759 58.770 58.000 0.018 0.000 1.222 38 F CB -2.134 36.899 39.000 0.055 0.000 1.457 38 F HN 0.448 nan 8.300 nan 0.000 0.383 39 N N 0.838 119.664 118.700 0.210 0.000 2.437 39 N HA 0.309 5.041 4.740 -0.012 0.000 0.259 39 N C 1.163 176.765 175.510 0.154 0.000 0.983 39 N CA 0.561 53.712 53.050 0.170 0.000 0.937 39 N CB 1.253 39.800 38.487 0.101 0.000 1.122 39 N HN 0.195 nan 8.380 nan 0.000 0.499 40 T N 0.780 115.445 114.554 0.185 0.000 2.962 40 T HA -0.125 4.218 4.350 -0.012 0.000 0.270 40 T C 1.013 175.785 174.700 0.121 0.000 1.088 40 T CA 1.203 63.398 62.100 0.159 0.000 1.127 40 T CB -0.079 68.901 68.868 0.187 0.000 0.883 40 T HN 0.578 nan 8.240 nan 0.000 0.493 41 Q N 0.763 120.625 119.800 0.103 0.000 2.403 41 Q HA 0.439 4.772 4.340 -0.012 0.000 0.203 41 Q C 0.864 176.908 176.000 0.074 0.000 0.932 41 Q CA -0.140 55.716 55.803 0.088 0.000 0.945 41 Q CB 0.112 28.892 28.738 0.069 0.000 1.045 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 1.817 124.678 122.820 0.067 0.000 2.511 42 A HA 0.254 4.567 4.320 -0.012 0.000 0.242 42 A C 0.389 177.975 177.584 0.003 0.000 1.069 42 A CA 0.315 52.373 52.037 0.036 0.000 0.763 42 A CB 0.104 19.125 19.000 0.035 0.000 1.001 42 A HN 0.226 nan 8.150 nan 0.000 0.498 43 T N 0.438 114.961 114.554 -0.053 0.000 2.909 43 T HA 0.707 5.049 4.350 -0.012 0.000 0.299 43 T C -0.958 173.655 174.700 -0.144 0.000 1.073 43 T CA -1.081 60.910 62.100 -0.181 0.000 0.999 43 T CB 1.606 70.329 68.868 -0.242 0.000 1.098 43 T HN 0.569 nan 8.240 nan 0.000 0.477 44 N N 1.052 119.641 118.700 -0.185 0.000 2.425 44 N HA 0.344 5.077 4.740 -0.012 0.000 0.289 44 N C -1.249 174.192 175.510 -0.116 0.000 1.074 44 N CA -0.672 52.315 53.050 -0.105 0.000 0.905 44 N CB 3.251 41.710 38.487 -0.048 0.000 1.586 44 N HN 0.658 nan 8.380 nan 0.000 0.490 45 R N 1.440 121.892 120.500 -0.080 0.000 2.457 45 R HA 0.370 4.703 4.340 -0.012 0.000 0.284 45 R C -0.368 175.918 176.300 -0.024 0.000 1.024 45 R CA -0.381 55.685 56.100 -0.057 0.000 1.025 45 R CB 0.647 30.922 30.300 -0.041 0.000 1.063 45 R HN 0.477 nan 8.270 nan 0.000 0.493 46 N N 0.208 118.902 118.700 -0.009 0.000 2.459 46 N HA 0.101 4.833 4.740 -0.012 0.000 0.288 46 N C 0.618 176.132 175.510 0.006 0.000 1.186 46 N CA -0.135 52.919 53.050 0.007 0.000 0.917 46 N CB 1.674 40.175 38.487 0.023 0.000 1.219 46 N HN 0.716 nan 8.380 nan 0.000 0.525 47 T N -2.330 112.229 114.554 0.010 0.000 2.788 47 T HA -0.198 4.145 4.350 -0.012 0.000 0.268 47 T C 0.918 175.620 174.700 0.005 0.000 1.044 47 T CA 1.342 63.447 62.100 0.007 0.000 1.139 47 T CB -0.334 68.540 68.868 0.009 0.000 0.867 47 T HN 0.617 nan 8.240 nan 0.000 0.454 48 D N 1.400 121.805 120.400 0.008 0.000 2.378 48 D HA 0.181 4.814 4.640 -0.012 0.000 0.227 48 D C 1.684 177.977 176.300 -0.012 0.000 1.012 48 D CA 0.697 54.696 54.000 -0.001 0.000 0.905 48 D CB -0.910 39.893 40.800 0.004 0.000 0.895 48 D HN 0.666 nan 8.370 nan 0.000 0.532 49 G N -0.056 108.741 108.800 -0.006 0.000 2.217 49 G HA2 -0.305 3.648 3.960 -0.012 0.000 0.246 49 G HA3 -0.305 3.648 3.960 -0.012 0.000 0.246 49 G C 0.498 175.397 174.900 -0.002 0.000 0.990 49 G CA 0.507 45.603 45.100 -0.008 0.000 0.627 49 G HN 0.843 nan 8.290 nan 0.000 0.522 50 S N -0.405 115.294 115.700 -0.001 0.000 2.634 50 S HA 0.746 5.209 4.470 -0.012 0.000 0.261 50 S C 0.019 174.641 174.600 0.036 0.000 1.271 50 S CA 0.739 58.952 58.200 0.021 0.000 0.985 50 S CB 1.993 65.200 63.200 0.012 0.000 0.968 50 S HN 0.748 nan 8.310 nan 0.000 0.568 51 T N 1.111 115.713 114.554 0.080 0.000 2.909 51 T HA 0.477 4.819 4.350 -0.012 0.000 0.299 51 T C -1.667 173.002 174.700 -0.052 0.000 1.073 51 T CA -0.734 61.333 62.100 -0.055 0.000 0.999 51 T CB 1.477 70.232 68.868 -0.187 0.000 1.098 51 T HN 0.630 nan 8.240 nan 0.000 0.477 52 D N 1.370 121.663 120.400 -0.179 0.000 2.168 52 D HA 0.436 5.069 4.640 -0.012 0.000 0.246 52 D C -0.977 175.184 176.300 -0.233 0.000 1.050 52 D CA -0.019 53.959 54.000 -0.036 0.000 0.857 52 D CB 1.151 41.966 40.800 0.025 0.000 1.169 52 D HN 0.409 nan 8.370 nan 0.000 0.453 53 Y N 0.229 120.588 120.300 0.099 0.000 2.425 53 Y HA 0.505 5.047 4.550 -0.014 0.000 0.344 53 Y C 1.095 177.046 175.900 0.086 0.000 0.969 53 Y CA -0.393 57.758 58.100 0.084 0.000 1.052 53 Y CB 2.154 40.660 38.460 0.078 0.000 1.215 53 Y HN 0.650 nan 8.280 nan 0.000 0.451 54 G N 1.803 110.731 108.800 0.212 0.000 2.693 54 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.226 54 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.226 54 G C 0.550 175.517 174.900 0.113 0.000 1.354 54 G CA -0.032 45.160 45.100 0.153 0.000 0.873 54 G HN 0.796 nan 8.290 nan 0.000 0.562 55 I N -0.165 120.457 120.570 0.086 0.000 2.248 55 I HA -0.066 4.097 4.170 -0.012 0.000 0.248 55 I C 2.196 178.333 176.117 0.034 0.000 1.107 55 I CA 2.162 63.493 61.300 0.052 0.000 1.373 55 I CB -0.127 37.869 38.000 -0.008 0.000 1.055 55 I HN 0.415 nan 8.210 nan 0.000 0.418 56 L N 0.217 121.480 121.223 0.067 0.000 2.728 56 L HA 0.197 4.530 4.340 -0.012 0.000 0.238 56 L C 0.134 177.199 176.870 0.326 0.000 1.143 56 L CA -0.136 54.773 54.840 0.114 0.000 0.937 56 L CB 0.004 42.117 42.059 0.090 0.000 1.225 56 L HN 0.187 nan 8.230 nan 0.000 0.507 57 Q N 1.083 121.021 119.800 0.230 0.000 2.443 57 Q HA -0.185 4.148 4.340 -0.012 0.000 0.337 57 Q C -0.181 175.974 176.000 0.259 0.000 1.401 57 Q CA 0.956 56.893 55.803 0.224 0.000 0.943 57 Q CB -1.689 27.167 28.738 0.198 0.000 1.177 57 Q HN 0.496 nan 8.270 nan 0.000 0.394 58 I N 1.079 121.810 120.570 0.269 0.000 2.496 58 I HA 0.048 4.211 4.170 -0.012 0.000 0.285 58 I C 1.334 177.648 176.117 0.328 0.000 1.080 58 I CA 0.038 61.476 61.300 0.231 0.000 1.404 58 I CB 0.511 38.621 38.000 0.183 0.000 1.403 58 I HN 0.166 nan 8.210 nan 0.000 0.539 59 N N 3.932 122.853 118.700 0.368 0.000 2.520 59 N HA -0.004 4.729 4.740 -0.012 0.000 0.273 59 N C 1.001 176.741 175.510 0.385 0.000 1.155 59 N CA -0.059 53.224 53.050 0.387 0.000 0.967 59 N CB 1.219 39.933 38.487 0.379 0.000 1.092 59 N HN 0.716 nan 8.380 nan 0.000 0.457 60 S N 3.331 119.204 115.700 0.288 0.000 2.522 60 S HA -0.066 4.396 4.470 -0.012 0.000 0.227 60 S C 1.703 176.289 174.600 -0.023 0.000 0.986 60 S CA 0.266 58.565 58.200 0.165 0.000 0.929 60 S CB 0.022 63.359 63.200 0.227 0.000 0.769 60 S HN 0.702 nan 8.310 nan 0.000 0.529 61 R N -0.411 120.021 120.500 -0.114 0.000 2.115 61 R HA 0.026 4.358 4.340 -0.012 0.000 0.226 61 R C 1.033 176.828 176.300 -0.841 0.000 1.100 61 R CA 1.560 57.365 56.100 -0.492 0.000 0.980 61 R CB -0.056 29.884 30.300 -0.601 0.000 0.875 61 R HN 0.628 nan 8.270 nan 0.000 0.445 62 W N -2.700 118.425 121.300 -0.291 0.000 3.097 62 W HA 0.256 4.908 4.660 -0.013 0.000 0.245 62 W C 1.133 177.196 176.519 -0.760 0.000 1.120 62 W CA -0.760 56.185 57.345 -0.665 0.000 1.468 62 W CB -0.221 28.541 29.460 -1.163 0.000 0.851 62 W HN -0.012 nan 8.180 nan 0.000 0.692 63 W N 0.335 121.751 121.300 0.194 0.000 2.683 63 W HA 0.252 4.905 4.660 -0.012 0.000 0.267 63 W C 0.867 177.413 176.519 0.045 0.000 1.243 63 W CA 0.265 57.677 57.345 0.111 0.000 1.380 63 W CB -0.326 29.194 29.460 0.101 0.000 1.063 63 W HN -0.294 nan 8.180 nan 0.000 0.599 64 c N -0.586 118.124 118.600 0.183 0.000 3.080 64 c HA 0.681 5.243 4.570 -0.012 0.000 0.307 64 c C -0.609 173.466 174.090 -0.024 0.000 1.311 64 c CA -1.403 54.960 56.329 0.057 0.000 1.533 64 c CB 0.948 43.462 42.510 0.007 0.000 1.970 64 c HN 0.199 nan 8.230 nan 0.000 0.467 65 N N 0.724 119.388 118.700 -0.060 0.000 2.425 65 N HA 0.479 5.212 4.740 -0.012 0.000 0.268 65 N C 0.105 175.551 175.510 -0.107 0.000 0.991 65 N CA -0.104 52.903 53.050 -0.072 0.000 0.931 65 N CB 1.037 39.492 38.487 -0.054 0.000 1.130 65 N HN 0.845 nan 8.380 nan 0.000 0.493 66 D N 2.299 122.648 120.400 -0.085 0.000 2.469 66 D HA 0.190 4.822 4.640 -0.012 0.000 0.213 66 D C 1.086 177.374 176.300 -0.020 0.000 1.135 66 D CA 0.160 54.115 54.000 -0.075 0.000 0.834 66 D CB -0.328 40.458 40.800 -0.024 0.000 1.009 66 D HN 0.715 nan 8.370 nan 0.000 0.507 67 G N 2.089 110.873 108.800 -0.027 0.000 2.189 67 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.267 67 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.267 67 G C 0.830 175.724 174.900 -0.009 0.000 0.975 67 G CA 0.561 45.650 45.100 -0.019 0.000 0.644 67 G HN 0.671 nan 8.290 nan 0.000 0.537 68 R N -1.126 119.375 120.500 0.001 0.000 2.615 68 R HA 0.424 4.757 4.340 -0.012 0.000 0.448 68 R C -0.442 175.855 176.300 -0.005 0.000 1.009 68 R CA 0.201 56.303 56.100 0.004 0.000 1.111 68 R CB 0.046 30.361 30.300 0.024 0.000 1.461 68 R HN 0.147 nan 8.270 nan 0.000 0.587 69 T N 2.648 117.187 114.554 -0.025 0.000 3.064 69 T HA 0.337 4.679 4.350 -0.012 0.000 0.367 69 T C -2.666 171.982 174.700 -0.086 0.000 1.202 69 T CA -1.466 60.603 62.100 -0.052 0.000 1.133 69 T CB 1.682 70.516 68.868 -0.056 0.000 1.074 69 T HN 0.016 nan 8.240 nan 0.000 0.519 70 P HA 0.254 nan 4.420 nan 0.000 0.261 70 P C 1.101 178.324 177.300 -0.128 0.000 1.183 70 P CA 1.011 64.060 63.100 -0.086 0.000 0.761 70 P CB 0.262 31.922 31.700 -0.066 0.000 0.785 71 G N 1.942 110.662 108.800 -0.134 0.000 2.141 71 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.242 71 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.242 71 G C 0.495 175.238 174.900 -0.262 0.000 0.982 71 G CA 0.119 45.112 45.100 -0.179 0.000 0.662 71 G HN 0.768 nan 8.290 nan 0.000 0.527 72 S N -0.664 114.896 115.700 -0.233 0.000 2.558 72 S HA 0.373 4.836 4.470 -0.012 0.000 0.288 72 S C 1.662 176.118 174.600 -0.240 0.000 1.318 72 S CA 0.647 58.683 58.200 -0.274 0.000 1.056 72 S CB 0.597 63.694 63.200 -0.171 0.000 0.853 72 S HN 0.463 nan 8.310 nan 0.000 0.505 73 R N 2.068 122.402 120.500 -0.275 0.000 2.282 73 R HA 0.128 4.461 4.340 -0.012 0.000 0.195 73 R C 0.321 176.558 176.300 -0.106 0.000 0.909 73 R CA 0.258 56.257 56.100 -0.169 0.000 1.039 73 R CB -0.202 30.019 30.300 -0.132 0.000 1.015 73 R HN 0.825 nan 8.270 nan 0.000 0.513 74 N N 1.451 120.091 118.700 -0.099 0.000 2.705 74 N HA -0.186 4.547 4.740 -0.012 0.000 0.255 74 N C 0.272 175.791 175.510 0.014 0.000 1.008 74 N CA 0.224 53.258 53.050 -0.027 0.000 0.742 74 N CB -1.085 37.388 38.487 -0.024 0.000 0.906 74 N HN 0.270 nan 8.380 nan 0.000 0.541 75 L N -1.548 119.677 121.223 0.003 0.000 2.265 75 L HA -0.155 4.177 4.340 -0.012 0.000 0.215 75 L C 1.981 178.971 176.870 0.200 0.000 1.117 75 L CA 1.137 56.019 54.840 0.070 0.000 0.782 75 L CB -0.232 41.797 42.059 -0.051 0.000 0.914 75 L HN 0.476 nan 8.230 nan 0.000 0.441 76 c N -0.398 118.354 118.600 0.253 0.000 2.697 76 c HA 0.136 4.699 4.570 -0.012 0.000 0.267 76 c C 0.990 175.144 174.090 0.108 0.000 1.278 76 c CA -0.704 55.748 56.329 0.205 0.000 1.708 76 c CB -1.384 41.262 42.510 0.227 0.000 1.860 76 c HN 0.573 nan 8.230 nan 0.000 0.589 77 N N 1.910 120.658 118.700 0.079 0.000 2.688 77 N HA -0.178 4.555 4.740 -0.012 0.000 0.258 77 N C -0.706 174.820 175.510 0.027 0.000 1.016 77 N CA 1.476 54.551 53.050 0.041 0.000 0.747 77 N CB -1.126 37.382 38.487 0.035 0.000 0.895 77 N HN 0.751 nan 8.380 nan 0.000 0.543 78 I N -3.832 116.750 120.570 0.020 0.000 2.841 78 I HA 0.575 4.738 4.170 -0.012 0.000 0.298 78 I C -2.811 173.290 176.117 -0.028 0.000 1.304 78 I CA -2.114 59.186 61.300 -0.000 0.000 1.019 78 I CB 2.819 40.823 38.000 0.006 0.000 1.282 78 I HN -0.259 nan 8.210 nan 0.000 0.432 79 P HA 0.166 nan 4.420 nan 0.000 0.275 79 P C 0.526 177.740 177.300 -0.143 0.000 1.227 79 P CA -0.206 62.843 63.100 -0.085 0.000 0.781 79 P CB 1.460 33.121 31.700 -0.065 0.000 0.906 80 c N 1.630 120.067 118.600 -0.272 0.000 2.403 80 c HA -0.139 4.424 4.570 -0.012 0.000 0.282 80 c C 2.957 176.803 174.090 -0.406 0.000 1.297 80 c CA 1.832 57.848 56.329 -0.522 0.000 1.785 80 c CB -1.946 39.811 42.510 -1.255 0.000 1.963 80 c HN 0.716 nan 8.230 nan 0.000 0.507 81 S N 1.924 117.480 115.700 -0.241 0.000 2.399 81 S HA -0.120 4.342 4.470 -0.012 0.000 0.231 81 S C 1.953 176.535 174.600 -0.030 0.000 1.022 81 S CA 1.314 59.466 58.200 -0.079 0.000 0.983 81 S CB -0.540 62.638 63.200 -0.037 0.000 0.803 81 S HN 0.662 nan 8.310 nan 0.000 0.480 82 A N 1.879 124.672 122.820 -0.045 0.000 2.019 82 A HA 0.154 4.467 4.320 -0.012 0.000 0.219 82 A C 2.149 179.734 177.584 0.002 0.000 1.164 82 A CA 1.195 53.223 52.037 -0.016 0.000 0.644 82 A CB -0.791 18.197 19.000 -0.020 0.000 0.805 82 A HN 0.593 nan 8.150 nan 0.000 0.449 83 L N -0.865 120.360 121.223 0.003 0.000 2.552 83 L HA 0.044 4.377 4.340 -0.012 0.000 0.227 83 L C 1.479 178.400 176.870 0.085 0.000 1.146 83 L CA 0.232 55.099 54.840 0.045 0.000 0.858 83 L CB -0.238 41.866 42.059 0.075 0.000 0.969 83 L HN 0.351 nan 8.230 nan 0.000 0.451 84 L N -1.609 119.666 121.223 0.087 0.000 2.607 84 L HA 0.133 4.466 4.340 -0.012 0.000 0.228 84 L C 1.378 178.297 176.870 0.082 0.000 1.123 84 L CA -0.201 54.703 54.840 0.107 0.000 0.890 84 L CB 0.138 42.274 42.059 0.129 0.000 1.103 84 L HN 0.077 nan 8.230 nan 0.000 0.468 85 S N 0.101 115.838 115.700 0.061 0.000 2.576 85 S HA -0.036 4.427 4.470 -0.012 0.000 0.272 85 S C 1.547 176.194 174.600 0.079 0.000 1.352 85 S CA 0.240 58.472 58.200 0.054 0.000 1.021 85 S CB 0.968 64.190 63.200 0.036 0.000 0.887 85 S HN 0.411 nan 8.310 nan 0.000 0.542 86 S N 1.449 117.189 115.700 0.066 0.000 2.481 86 S HA -0.017 4.445 4.470 -0.012 0.000 0.231 86 S C 0.355 175.039 174.600 0.139 0.000 0.996 86 S CA 0.349 58.597 58.200 0.081 0.000 0.942 86 S CB -0.277 62.923 63.200 0.000 0.000 0.768 86 S HN 0.776 nan 8.310 nan 0.000 0.520 87 D N 1.973 122.428 120.400 0.092 0.000 2.313 87 D HA 0.209 4.842 4.640 -0.012 0.000 0.239 87 D C 1.010 177.325 176.300 0.024 0.000 1.142 87 D CA -0.804 53.245 54.000 0.082 0.000 0.847 87 D CB 0.760 41.592 40.800 0.054 0.000 1.082 87 D HN 0.412 nan 8.370 nan 0.000 0.480 88 I N 0.910 121.452 120.570 -0.046 0.000 3.564 88 I HA -0.024 4.138 4.170 -0.012 0.000 0.294 88 I C 1.149 177.066 176.117 -0.334 0.000 1.289 88 I CA -0.088 61.092 61.300 -0.199 0.000 1.325 88 I CB -0.287 37.517 38.000 -0.328 0.000 1.039 88 I HN 0.117 nan 8.210 nan 0.000 0.474 89 T N 2.045 116.410 114.554 -0.315 0.000 2.624 89 T HA -0.270 4.072 4.350 -0.012 0.000 0.268 89 T C 2.150 176.761 174.700 -0.150 0.000 1.041 89 T CA 2.252 64.202 62.100 -0.250 0.000 1.159 89 T CB -0.368 68.504 68.868 0.006 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.067 123.834 122.820 -0.088 0.000 1.902 90 A HA -0.091 4.221 4.320 -0.012 0.000 0.217 90 A C 2.652 180.193 177.584 -0.072 0.000 1.181 90 A CA 2.012 54.015 52.037 -0.056 0.000 0.623 90 A CB -0.911 18.074 19.000 -0.025 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.575 115.071 115.700 -0.089 0.000 2.368 91 S HA -0.125 4.338 4.470 -0.012 0.000 0.225 91 S C 1.912 176.425 174.600 -0.144 0.000 1.030 91 S CA 1.429 59.582 58.200 -0.079 0.000 0.999 91 S CB -0.407 62.749 63.200 -0.074 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.518 122.286 119.914 -0.242 0.000 2.295 92 V HA -0.209 3.903 4.120 -0.012 0.000 0.246 92 V C 1.873 177.796 176.094 -0.285 0.000 1.049 92 V CA 1.751 63.852 62.300 -0.332 0.000 1.024 92 V CB -0.923 30.650 31.823 -0.417 0.000 0.648 92 V HN 0.510 nan 8.190 nan 0.000 0.447 93 N N -0.923 117.661 118.700 -0.192 0.000 2.120 93 N HA -0.225 4.508 4.740 -0.012 0.000 0.188 93 N C 1.918 177.360 175.510 -0.114 0.000 1.024 93 N CA 1.563 54.527 53.050 -0.144 0.000 0.852 93 N CB -0.290 38.153 38.487 -0.073 0.000 1.003 93 N HN 0.509 nan 8.380 nan 0.000 0.424 94 c N 0.857 119.407 118.600 -0.083 0.000 2.466 94 c HA 0.115 4.678 4.570 -0.012 0.000 0.278 94 c C 2.892 176.905 174.090 -0.129 0.000 1.288 94 c CA 0.818 57.113 56.329 -0.056 0.000 1.722 94 c CB -1.154 41.354 42.510 -0.004 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.354 123.119 122.820 -0.093 0.000 1.940 95 A HA -0.209 4.104 4.320 -0.012 0.000 0.219 95 A C 2.189 179.773 177.584 -0.001 0.000 1.176 95 A CA 1.908 53.974 52.037 0.049 0.000 0.631 95 A CB -0.594 18.416 19.000 0.017 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.188 120.082 120.400 -0.216 0.000 2.097 96 K HA -0.147 4.165 4.320 -0.012 0.000 0.206 96 K C 2.037 178.649 176.600 0.021 0.000 1.049 96 K CA 1.660 57.789 56.287 -0.263 0.000 0.933 96 K CB -0.153 32.015 32.500 -0.553 0.000 0.717 96 K HN 0.471 nan 8.250 nan 0.000 0.442 97 K N 0.598 120.980 120.400 -0.030 0.000 2.057 97 K HA -0.062 4.250 4.320 -0.012 0.000 0.206 97 K C 2.139 178.691 176.600 -0.080 0.000 1.050 97 K CA 1.102 57.405 56.287 0.026 0.000 0.935 97 K CB -0.131 32.419 32.500 0.083 0.000 0.715 97 K HN 0.103 nan 8.250 nan 0.000 0.439 98 I N 0.674 121.006 120.570 -0.396 0.000 2.127 98 I HA -0.263 3.900 4.170 -0.012 0.000 0.241 98 I C 2.374 178.363 176.117 -0.214 0.000 1.075 98 I CA 1.021 61.902 61.300 -0.698 0.000 1.334 98 I CB -0.334 37.013 38.000 -1.088 0.000 1.040 98 I HN -0.031 nan 8.210 nan 0.000 0.405 99 V N -0.023 119.929 119.914 0.065 0.000 2.913 99 V HA -0.198 3.914 4.120 -0.012 0.000 0.260 99 V C 2.129 178.329 176.094 0.175 0.000 1.098 99 V CA 2.048 64.461 62.300 0.190 0.000 1.121 99 V CB -0.124 31.955 31.823 0.426 0.000 0.714 99 V HN 0.376 nan 8.190 nan 0.000 0.487 100 S N -0.637 115.167 115.700 0.173 0.000 2.558 100 S HA -0.035 4.427 4.470 -0.012 0.000 0.217 100 S C 1.378 176.041 174.600 0.105 0.000 0.975 100 S CA 0.662 58.953 58.200 0.152 0.000 0.912 100 S CB -0.126 63.180 63.200 0.177 0.000 0.776 100 S HN 0.721 nan 8.310 nan 0.000 0.526 101 D N 0.987 121.441 120.400 0.090 0.000 2.384 101 D HA 0.050 4.683 4.640 -0.012 0.000 0.222 101 D C 1.492 177.822 176.300 0.050 0.000 0.976 101 D CA 1.216 55.272 54.000 0.093 0.000 0.915 101 D CB -0.138 40.744 40.800 0.137 0.000 0.896 101 D HN 0.467 nan 8.370 nan 0.000 0.523 102 G N -0.385 108.443 108.800 0.047 0.000 2.481 102 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.200 102 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.200 102 G C 0.984 175.906 174.900 0.036 0.000 1.012 102 G CA 0.042 45.163 45.100 0.035 0.000 0.676 102 G HN 0.353 nan 8.290 nan 0.000 0.488 103 N N 1.625 120.338 118.700 0.022 0.000 2.230 103 N HA 0.345 5.078 4.740 -0.012 0.000 0.202 103 N C 1.556 177.094 175.510 0.046 0.000 1.119 103 N CA 0.846 53.915 53.050 0.030 0.000 0.851 103 N CB 1.001 39.489 38.487 0.002 0.000 0.990 103 N HN 1.010 nan 8.380 nan 0.000 0.497 104 G N 2.037 110.868 108.800 0.052 0.000 2.582 104 G HA2 -0.357 3.596 3.960 -0.012 0.000 0.288 104 G HA3 -0.357 3.596 3.960 -0.012 0.000 0.288 104 G C 0.695 175.489 174.900 -0.177 0.000 1.247 104 G CA 0.193 45.316 45.100 0.038 0.000 0.972 104 G HN 0.216 nan 8.290 nan 0.000 0.557 105 M N 1.536 120.762 119.600 -0.622 0.000 2.686 105 M HA 0.016 4.489 4.480 -0.012 0.000 0.246 105 M C 1.971 178.192 176.300 -0.130 0.000 1.096 105 M CA 0.600 55.408 55.300 -0.819 0.000 1.076 105 M CB -0.384 30.758 32.600 -2.430 0.000 1.504 105 M HN 0.464 nan 8.290 nan 0.000 0.524 106 N N 0.980 119.743 118.700 0.105 0.000 2.520 106 N HA -0.052 4.681 4.740 -0.012 0.000 0.185 106 N C 1.614 177.205 175.510 0.134 0.000 1.068 106 N CA 0.923 54.152 53.050 0.298 0.000 0.911 106 N CB -0.017 38.608 38.487 0.230 0.000 0.961 106 N HN 0.345 nan 8.380 nan 0.000 0.446 107 A N 0.286 123.090 122.820 -0.028 0.000 2.019 107 A HA -0.112 4.201 4.320 -0.012 0.000 0.219 107 A C 0.672 178.088 177.584 -0.281 0.000 1.164 107 A CA 0.591 52.472 52.037 -0.260 0.000 0.644 107 A CB -0.213 18.424 19.000 -0.604 0.000 0.805 107 A HN 0.291 nan 8.150 nan 0.000 0.449 108 W N -0.184 121.113 121.300 -0.004 0.000 2.283 108 W HA 0.359 5.012 4.660 -0.012 0.000 0.317 108 W C 1.074 177.660 176.519 0.112 0.000 1.042 108 W CA -0.769 56.600 57.345 0.040 0.000 1.348 108 W CB 1.155 30.616 29.460 0.001 0.000 1.216 108 W HN 0.039 nan 8.180 nan 0.000 0.404 109 V N 4.787 124.838 119.914 0.229 0.000 2.392 109 V HA -0.309 3.804 4.120 -0.012 0.000 0.249 109 V C 1.962 178.139 176.094 0.138 0.000 1.059 109 V CA 3.006 65.398 62.300 0.153 0.000 1.051 109 V CB -0.275 31.602 31.823 0.090 0.000 0.658 109 V HN 0.595 nan 8.190 nan 0.000 0.455 110 A N -1.430 121.496 122.820 0.177 0.000 1.968 110 A HA -0.199 4.114 4.320 -0.012 0.000 0.217 110 A C 1.889 179.534 177.584 0.102 0.000 1.169 110 A CA 1.511 53.614 52.037 0.110 0.000 0.638 110 A CB -0.898 18.193 19.000 0.152 0.000 0.812 110 A HN 0.859 nan 8.150 nan 0.000 0.446 111 W N 0.698 122.022 121.300 0.040 0.000 2.378 111 W HA -0.136 4.516 4.660 -0.013 0.000 0.313 111 W C 2.360 178.873 176.519 -0.010 0.000 1.197 111 W CA 1.898 59.230 57.345 -0.021 0.000 1.304 111 W CB -0.271 29.139 29.460 -0.085 0.000 1.148 111 W HN 0.269 nan 8.180 nan 0.000 0.494 112 R N 0.196 120.708 120.500 0.021 0.000 2.083 112 R HA -0.204 4.128 4.340 -0.012 0.000 0.237 112 R C 1.851 177.996 176.300 -0.258 0.000 1.137 112 R CA 2.042 58.038 56.100 -0.174 0.000 0.951 112 R CB -0.595 29.755 30.300 0.084 0.000 0.851 112 R HN 0.181 nan 8.270 nan 0.000 0.434 113 N N -0.164 118.441 118.700 -0.159 0.000 2.416 113 N HA -0.037 4.696 4.740 -0.012 0.000 0.177 113 N C 0.934 176.306 175.510 -0.230 0.000 1.036 113 N CA 0.911 53.861 53.050 -0.167 0.000 0.901 113 N CB 0.277 38.697 38.487 -0.110 0.000 0.976 113 N HN 0.305 nan 8.380 nan 0.000 0.444 114 R N -1.638 118.691 120.500 -0.284 0.000 2.517 114 R HA 0.326 4.659 4.340 -0.012 0.000 0.265 114 R C 0.952 177.111 176.300 -0.235 0.000 0.921 114 R CA 0.005 55.896 56.100 -0.348 0.000 1.054 114 R CB 0.492 30.388 30.300 -0.673 0.000 1.340 114 R HN 0.109 nan 8.270 nan 0.000 0.551 115 c N 0.515 118.926 118.600 -0.315 0.000 2.553 115 c HA 0.193 4.756 4.570 -0.012 0.000 0.447 115 c C 0.999 174.810 174.090 -0.466 0.000 1.351 115 c CA -0.456 55.709 56.329 -0.274 0.000 2.354 115 c CB 0.110 42.454 42.510 -0.277 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.359 121.172 120.400 -0.979 0.000 2.491 116 K HA 0.272 4.585 4.320 -0.012 0.000 0.279 116 K C 1.122 177.510 176.600 -0.353 0.000 1.026 116 K CA 1.274 57.020 56.287 -0.902 0.000 1.070 116 K CB -0.226 31.599 32.500 -1.123 0.000 0.887 116 K HN 0.671 nan 8.250 nan 0.000 0.481 117 G N 2.595 111.293 108.800 -0.170 0.000 2.155 117 G HA2 -0.294 3.658 3.960 -0.012 0.000 0.257 117 G HA3 -0.294 3.658 3.960 -0.012 0.000 0.257 117 G C 0.136 175.010 174.900 -0.042 0.000 0.983 117 G CA 0.770 45.825 45.100 -0.075 0.000 0.676 117 G HN 0.833 nan 8.290 nan 0.000 0.528 118 T N -2.952 111.588 114.554 -0.024 0.000 2.937 118 T HA 0.565 4.907 4.350 -0.012 0.000 0.283 118 T C -0.126 174.616 174.700 0.069 0.000 1.012 118 T CA 0.119 62.233 62.100 0.024 0.000 0.997 118 T CB 2.088 70.989 68.868 0.055 0.000 1.136 118 T HN 0.053 nan 8.240 nan 0.000 0.551 119 D N 1.200 121.641 120.400 0.068 0.000 2.551 119 D HA 0.139 4.772 4.640 -0.012 0.000 0.223 119 D C 1.641 178.017 176.300 0.127 0.000 1.144 119 D CA -0.374 53.668 54.000 0.070 0.000 1.025 119 D CB -0.424 40.390 40.800 0.024 0.000 1.085 119 D HN 0.522 nan 8.370 nan 0.000 0.506 120 V N 1.002 121.041 119.914 0.209 0.000 2.867 120 V HA -0.262 3.851 4.120 -0.012 0.000 0.260 120 V C 1.749 178.031 176.094 0.314 0.000 1.099 120 V CA 1.236 63.761 62.300 0.375 0.000 1.122 120 V CB -0.853 31.178 31.823 0.348 0.000 0.708 120 V HN 0.251 nan 8.190 nan 0.000 0.490 121 Q N 1.734 121.638 119.800 0.174 0.000 2.234 121 Q HA 0.029 4.361 4.340 -0.012 0.000 0.206 121 Q C 2.380 178.429 176.000 0.081 0.000 0.980 121 Q CA 1.959 57.838 55.803 0.127 0.000 0.869 121 Q CB -0.782 28.004 28.738 0.080 0.000 0.912 121 Q HN 0.761 nan 8.270 nan 0.000 0.436 122 A N -0.396 122.424 122.820 -0.001 0.000 2.019 122 A HA -0.163 4.150 4.320 -0.012 0.000 0.219 122 A C 1.356 178.826 177.584 -0.190 0.000 1.164 122 A CA 0.916 52.869 52.037 -0.141 0.000 0.644 122 A CB -0.893 17.946 19.000 -0.268 0.000 0.805 122 A HN 0.581 nan 8.150 nan 0.000 0.449 123 W N 0.038 121.380 121.300 0.071 0.000 2.525 123 W HA 0.049 4.701 4.660 -0.014 0.000 0.259 123 W C 1.614 178.169 176.519 0.060 0.000 1.253 123 W CA 0.931 58.323 57.345 0.078 0.000 1.262 123 W CB -0.114 29.405 29.460 0.098 0.000 1.122 123 W HN 0.522 nan 8.180 nan 0.000 0.607 124 I N -2.581 118.115 120.570 0.210 0.000 4.154 124 I HA 0.343 4.506 4.170 -0.012 0.000 0.334 124 I C 0.986 177.148 176.117 0.075 0.000 1.371 124 I CA -0.639 60.744 61.300 0.139 0.000 1.110 124 I CB -0.317 37.761 38.000 0.131 0.000 1.085 124 I HN -0.341 nan 8.210 nan 0.000 0.398 125 R N 2.148 122.674 120.500 0.045 0.000 2.585 125 R HA 0.295 4.627 4.340 -0.012 0.000 0.275 125 R C 1.349 177.657 176.300 0.013 0.000 1.018 125 R CA 1.629 57.737 56.100 0.014 0.000 1.072 125 R CB 0.322 30.610 30.300 -0.020 0.000 0.953 125 R HN 0.572 nan 8.270 nan 0.000 0.419 126 G N 2.455 111.262 108.800 0.012 0.000 2.205 126 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.261 126 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.261 126 G C 0.056 174.966 174.900 0.017 0.000 0.980 126 G CA 0.181 45.288 45.100 0.011 0.000 0.632 126 G HN 0.682 nan 8.290 nan 0.000 0.533 127 c N 0.556 119.170 118.600 0.024 0.000 2.539 127 c HA 0.641 5.203 4.570 -0.012 0.000 0.392 127 c C 1.161 175.263 174.090 0.020 0.000 1.269 127 c CA -0.639 55.704 56.329 0.024 0.000 2.250 127 c CB 0.911 43.440 42.510 0.031 0.000 2.584 127 c HN 0.562 nan 8.230 nan 0.000 0.589 128 R N 2.463 122.972 120.500 0.016 0.000 2.308 128 R HA 0.565 4.897 4.340 -0.012 0.000 0.325 128 R C -0.805 175.503 176.300 0.013 0.000 1.161 128 R CA 0.017 56.125 56.100 0.013 0.000 1.022 128 R CB -0.172 30.134 30.300 0.010 0.000 1.091 128 R HN 0.718 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502