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 3dwt_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.903 176.094 -0.318 0.000 1.182 2 V CA 0.000 62.101 62.300 -0.332 0.000 1.235 2 V CB 0.000 31.483 31.823 -0.566 0.000 1.184 3 Q N 6.378 126.071 119.800 -0.177 0.000 2.389 3 Q HA 0.818 5.158 4.340 0.001 0.000 0.277 3 Q C -1.861 174.109 176.000 -0.050 0.000 1.082 3 Q CA -1.096 54.661 55.803 -0.076 0.000 0.810 3 Q CB 2.966 31.687 28.738 -0.029 0.000 1.374 3 Q HN 0.727 nan 8.270 nan 0.000 0.422 4 L N 1.927 123.155 121.223 0.008 0.000 2.295 4 L HA 0.608 4.948 4.340 0.001 0.000 0.285 4 L C -0.792 176.089 176.870 0.020 0.000 1.035 4 L CA -1.195 53.646 54.840 0.002 0.000 0.806 4 L CB 1.771 43.836 42.059 0.010 0.000 1.214 4 L HN 0.480 nan 8.230 nan 0.000 0.426 5 V N 2.810 122.727 119.914 0.005 0.000 2.350 5 V HA 0.269 4.389 4.120 0.001 0.000 0.285 5 V C -0.040 176.084 176.094 0.050 0.000 1.014 5 V CA -0.732 61.584 62.300 0.026 0.000 0.831 5 V CB 1.343 33.170 31.823 0.008 0.000 1.000 5 V HN 0.719 nan 8.190 nan 0.000 0.433 6 E N 2.509 122.759 120.200 0.084 0.000 2.301 6 E HA 0.632 4.982 4.350 0.001 0.000 0.275 6 E C -0.444 176.228 176.600 0.119 0.000 1.030 6 E CA -0.260 56.227 56.400 0.144 0.000 0.852 6 E CB 1.528 31.340 29.700 0.188 0.000 1.060 6 E HN 0.666 nan 8.360 nan 0.000 0.401 7 S N 0.432 116.214 115.700 0.136 0.000 2.667 7 S HA 0.799 5.270 4.470 0.001 0.000 0.292 7 S C -0.070 174.562 174.600 0.053 0.000 1.126 7 S CA -0.302 57.943 58.200 0.075 0.000 0.881 7 S CB 1.845 65.077 63.200 0.054 0.000 1.132 7 S HN 0.891 nan 8.310 nan 0.000 0.492 8 G N -0.319 108.486 108.800 0.008 0.000 2.877 8 G HA2 0.380 4.341 3.960 0.001 0.000 0.279 8 G HA3 0.380 4.341 3.960 0.001 0.000 0.279 8 G C 0.202 175.071 174.900 -0.051 0.000 1.431 8 G CA -0.293 44.786 45.100 -0.036 0.000 0.883 8 G HN 2.100 nan 8.290 nan 0.000 0.547 9 G N -2.283 106.458 108.800 -0.098 0.000 2.408 9 G HA2 0.615 4.576 3.960 0.001 0.000 0.682 9 G HA3 0.615 4.576 3.960 0.001 0.000 0.682 9 G C 0.704 175.552 174.900 -0.087 0.000 1.303 9 G CA 0.809 45.842 45.100 -0.112 0.000 0.966 9 G HN 3.193 nan 8.290 nan 0.000 0.560 10 G N -1.793 106.960 108.800 -0.079 0.000 2.315 10 G HA2 0.606 4.567 3.960 0.001 0.000 0.296 10 G HA3 0.606 4.567 3.960 0.001 0.000 0.296 10 G C -0.146 174.722 174.900 -0.053 0.000 1.289 10 G CA 0.668 45.736 45.100 -0.054 0.000 0.996 10 G HN 2.591 nan 8.290 nan 0.000 0.487 11 S N -1.149 114.528 115.700 -0.038 0.000 2.449 11 S HA 0.806 5.276 4.470 0.001 0.000 0.310 11 S C -0.355 174.224 174.600 -0.034 0.000 1.096 11 S CA 0.008 58.191 58.200 -0.028 0.000 1.095 11 S CB 1.716 64.909 63.200 -0.013 0.000 1.007 11 S HN 2.122 nan 8.310 nan 0.000 0.474 12 V N 2.427 122.320 119.914 -0.035 0.000 3.126 12 V HA 0.585 4.706 4.120 0.001 0.000 0.314 12 V C -0.944 175.138 176.094 -0.021 0.000 1.138 12 V CA -0.945 61.334 62.300 -0.036 0.000 1.034 12 V CB 2.182 33.972 31.823 -0.055 0.000 1.075 12 V HN 1.078 nan 8.190 nan 0.000 0.442 13 Q N 2.120 121.909 119.800 -0.019 0.000 2.235 13 Q HA 0.699 5.040 4.340 0.001 0.000 0.250 13 Q C 0.051 176.047 176.000 -0.007 0.000 0.909 13 Q CA -0.136 55.661 55.803 -0.010 0.000 0.910 13 Q CB 1.581 30.314 28.738 -0.010 0.000 1.223 13 Q HN 1.189 nan 8.270 nan 0.000 0.432 14 A N 2.187 125.008 122.820 0.001 0.000 2.603 14 A HA 0.291 4.611 4.320 0.001 0.000 0.235 14 A C 1.178 178.764 177.584 0.003 0.000 1.035 14 A CA 1.081 53.122 52.037 0.007 0.000 0.755 14 A CB -0.795 18.212 19.000 0.012 0.000 0.954 14 A HN 1.325 nan 8.150 nan 0.000 0.511 15 G N 1.361 110.165 108.800 0.007 0.000 2.253 15 G HA2 -0.015 3.946 3.960 0.001 0.000 0.251 15 G HA3 -0.015 3.946 3.960 0.001 0.000 0.251 15 G C 1.089 175.984 174.900 -0.008 0.000 0.998 15 G CA 0.658 45.759 45.100 0.002 0.000 0.621 15 G HN 2.076 nan 8.290 nan 0.000 0.524 16 G N -0.273 108.518 108.800 -0.016 0.000 2.621 16 G HA2 0.594 4.555 3.960 0.001 0.000 0.271 16 G HA3 0.594 4.555 3.960 0.001 0.000 0.271 16 G C 0.239 175.110 174.900 -0.050 0.000 1.236 16 G CA 1.030 46.111 45.100 -0.032 0.000 0.958 16 G HN 1.192 nan 8.290 nan 0.000 0.512 17 S N -1.735 113.924 115.700 -0.069 0.000 2.739 17 S HA 0.840 5.311 4.470 0.001 0.000 0.306 17 S C -0.838 173.680 174.600 -0.137 0.000 1.115 17 S CA -0.729 57.409 58.200 -0.104 0.000 0.985 17 S CB 1.052 64.197 63.200 -0.092 0.000 1.133 17 S HN 0.629 nan 8.310 nan 0.000 0.541 18 L N 1.319 122.426 121.223 -0.192 0.000 2.700 18 L HA 0.452 4.793 4.340 0.001 0.000 0.255 18 L C -1.297 175.404 176.870 -0.282 0.000 0.933 18 L CA -0.425 54.283 54.840 -0.221 0.000 0.920 18 L CB 1.878 43.786 42.059 -0.251 0.000 1.472 18 L HN 0.801 nan 8.230 nan 0.000 0.426 19 R N 4.571 124.927 120.500 -0.241 0.000 2.412 19 R HA 0.566 4.907 4.340 0.001 0.000 0.304 19 R C -1.505 174.641 176.300 -0.258 0.000 1.066 19 R CA -0.578 55.369 56.100 -0.254 0.000 0.923 19 R CB 0.843 31.045 30.300 -0.162 0.000 1.156 19 R HN 0.569 nan 8.270 nan 0.000 0.513 20 L N 1.992 122.970 121.223 -0.408 0.000 2.417 20 L HA 0.333 4.674 4.340 0.001 0.000 0.268 20 L C 0.412 177.162 176.870 -0.199 0.000 1.158 20 L CA -0.093 54.513 54.840 -0.390 0.000 0.819 20 L CB 1.508 43.065 42.059 -0.837 0.000 1.112 20 L HN 0.536 nan 8.230 nan 0.000 0.458 21 S N 0.962 116.727 115.700 0.108 0.000 2.569 21 S HA 0.630 5.100 4.470 0.001 0.000 0.280 21 S C -1.375 173.485 174.600 0.434 0.000 1.111 21 S CA -0.533 57.822 58.200 0.259 0.000 0.887 21 S CB 1.766 65.032 63.200 0.109 0.000 1.095 21 S HN 0.729 nan 8.310 nan 0.000 0.476 22 c N 2.688 121.507 118.600 0.366 0.000 2.783 22 c HA 0.874 5.445 4.570 0.001 0.000 0.312 22 c C -1.026 173.100 174.090 0.061 0.000 1.182 22 c CA -0.001 56.430 56.329 0.170 0.000 1.432 22 c CB 0.839 43.320 42.510 -0.048 0.000 1.933 22 c HN 0.884 nan 8.230 nan 0.000 0.473 23 T N 4.005 118.561 114.554 0.003 0.000 2.928 23 T HA 0.680 5.031 4.350 0.001 0.000 0.296 23 T C -0.422 174.229 174.700 -0.081 0.000 1.000 23 T CA -0.155 61.905 62.100 -0.066 0.000 0.989 23 T CB 1.486 70.312 68.868 -0.071 0.000 1.005 23 T HN 1.131 nan 8.240 nan 0.000 0.442 24 A N 2.512 125.257 122.820 -0.126 0.000 2.289 24 A HA 0.780 5.101 4.320 0.001 0.000 0.298 24 A C 0.379 177.869 177.584 -0.156 0.000 1.208 24 A CA -0.467 51.497 52.037 -0.121 0.000 0.845 24 A CB 0.703 19.648 19.000 -0.093 0.000 1.125 24 A HN 0.683 nan 8.150 nan 0.000 0.517 25 S N 1.608 117.235 115.700 -0.123 0.000 2.715 25 S HA 0.732 5.202 4.470 0.001 0.000 0.307 25 S C 0.368 174.908 174.600 -0.099 0.000 1.119 25 S CA 0.353 58.489 58.200 -0.106 0.000 0.937 25 S CB 1.008 64.164 63.200 -0.074 0.000 1.150 25 S HN 2.538 nan 8.310 nan 0.000 0.521 26 G N 0.666 109.421 108.800 -0.075 0.000 2.427 26 G HA2 0.288 4.248 3.960 0.001 0.000 0.189 26 G HA3 0.288 4.248 3.960 0.001 0.000 0.189 26 G C 0.320 175.181 174.900 -0.065 0.000 0.418 26 G CA 0.254 45.319 45.100 -0.059 0.000 0.950 26 G HN 1.313 nan 8.290 nan 0.000 0.372 27 G N 0.305 109.080 108.800 -0.043 0.000 2.588 27 G HA2 0.961 4.922 3.960 0.001 0.000 0.281 27 G HA3 0.961 4.922 3.960 0.001 0.000 0.281 27 G C -0.496 174.408 174.900 0.006 0.000 1.223 27 G CA 0.669 45.755 45.100 -0.022 0.000 0.871 27 G HN 1.542 nan 8.290 nan 0.000 0.492 32 Y N 3.390 123.718 120.300 0.046 0.000 2.220 32 Y HA -0.000 4.549 4.550 -0.000 0.000 0.291 32 Y C 2.565 178.552 175.900 0.145 0.000 1.129 32 Y CA 2.777 60.868 58.100 -0.015 0.000 1.161 32 Y CB -0.568 37.850 38.460 -0.071 0.000 0.997 32 Y HN 0.787 nan 8.280 nan 0.000 0.522 33 S N -1.944 113.833 115.700 0.128 0.000 2.520 33 S HA -0.184 4.287 4.470 0.001 0.000 0.249 33 S C 1.623 176.242 174.600 0.032 0.000 0.983 33 S CA 1.526 59.752 58.200 0.043 0.000 0.958 33 S CB -1.018 62.223 63.200 0.068 0.000 0.750 33 S HN 0.476 nan 8.310 nan 0.000 0.527 34 T N 1.201 115.835 114.554 0.134 0.000 3.113 34 T HA 0.309 4.659 4.350 0.001 0.000 0.256 34 T C -0.136 174.541 174.700 -0.039 0.000 1.131 34 T CA 0.269 62.407 62.100 0.065 0.000 1.074 34 T CB -0.259 68.657 68.868 0.080 0.000 0.944 34 T HN 0.365 nan 8.240 nan 0.000 0.516 35 F N 1.009 120.832 119.950 -0.212 0.000 2.470 35 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 35 F C 0.569 176.214 175.800 -0.258 0.000 1.072 35 F CA -1.539 56.329 58.000 -0.219 0.000 0.989 35 F CB 1.370 40.229 39.000 -0.235 0.000 1.193 35 F HN -0.284 nan 8.300 nan 0.000 0.481 36 S N 2.248 117.910 115.700 -0.064 0.000 2.454 36 S HA 0.766 5.236 4.470 0.001 0.000 0.306 36 S C -0.702 174.009 174.600 0.186 0.000 1.100 36 S CA -0.572 57.532 58.200 -0.160 0.000 1.087 36 S CB 0.807 63.472 63.200 -0.892 0.000 1.019 36 S HN 0.365 nan 8.310 nan 0.000 0.480 37 L N 2.078 123.435 121.223 0.224 0.000 2.330 37 L HA 0.936 5.277 4.340 0.001 0.000 0.271 37 L C 0.496 177.520 176.870 0.258 0.000 1.013 37 L CA -0.520 54.455 54.840 0.225 0.000 0.816 37 L CB 1.937 44.040 42.059 0.073 0.000 1.287 37 L HN 0.756 nan 8.230 nan 0.000 0.435 38 G N 0.093 108.863 108.800 -0.049 0.000 2.742 38 G HA2 0.512 4.472 3.960 0.001 0.000 0.296 38 G HA3 0.512 4.472 3.960 0.001 0.000 0.296 38 G C -2.514 172.220 174.900 -0.276 0.000 1.436 38 G CA -0.505 44.519 45.100 -0.127 0.000 0.928 38 G HN 0.382 nan 8.290 nan 0.000 0.520 39 W N 0.789 122.074 121.300 -0.025 0.000 2.433 39 W HA 0.734 5.394 4.660 0.000 0.000 0.315 39 W C -0.663 175.910 176.519 0.091 0.000 1.087 39 W CA -0.483 56.938 57.345 0.127 0.000 1.205 39 W CB 1.548 31.130 29.460 0.202 0.000 1.288 39 W HN 0.301 nan 8.180 nan 0.000 0.504 40 F N 1.887 121.993 119.950 0.261 0.000 2.613 40 F HA 0.710 5.238 4.527 0.000 0.000 0.342 40 F C 0.406 176.336 175.800 0.217 0.000 1.066 40 F CA -1.586 56.548 58.000 0.224 0.000 1.002 40 F CB 1.569 40.743 39.000 0.291 0.000 1.319 40 F HN 0.269 nan 8.300 nan 0.000 0.495 41 R N 0.637 121.297 120.500 0.266 0.000 2.752 41 R HA 0.680 5.020 4.340 0.001 0.000 0.271 41 R C -2.027 174.338 176.300 0.108 0.000 1.026 41 R CA -1.046 55.012 56.100 -0.070 0.000 0.901 41 R CB 2.386 32.211 30.300 -0.792 0.000 1.243 41 R HN 0.682 nan 8.270 nan 0.000 0.463 42 Q N 1.397 121.243 119.800 0.078 0.000 2.331 42 Q HA 0.499 4.840 4.340 0.001 0.000 0.249 42 Q C -1.841 174.211 176.000 0.086 0.000 0.913 42 Q CA -0.477 55.402 55.803 0.127 0.000 0.874 42 Q CB 2.331 31.215 28.738 0.243 0.000 1.384 42 Q HN 0.866 nan 8.270 nan 0.000 0.427 43 A N 4.205 127.061 122.820 0.061 0.000 2.252 43 A HA 0.796 5.116 4.320 0.001 0.000 0.305 43 A C -2.461 175.157 177.584 0.058 0.000 1.097 43 A CA -1.474 50.600 52.037 0.061 0.000 0.849 43 A CB 0.225 19.257 19.000 0.052 0.000 1.142 43 A HN 0.582 nan 8.150 nan 0.000 0.499 44 P HA 0.336 nan 4.420 nan 0.000 0.266 44 P C 0.914 178.236 177.300 0.036 0.000 1.215 44 P CA 1.737 64.863 63.100 0.044 0.000 0.763 44 P CB 0.726 32.450 31.700 0.040 0.000 0.806 45 G N 2.662 111.481 108.800 0.032 0.000 2.956 45 G HA2 -0.214 3.746 3.960 0.001 0.000 0.210 45 G HA3 -0.214 3.746 3.960 0.001 0.000 0.210 45 G C 0.081 174.995 174.900 0.025 0.000 1.316 45 G CA -0.466 44.649 45.100 0.025 0.000 0.819 45 G HN 0.547 nan 8.290 nan 0.000 0.544 46 Q N 1.565 121.383 119.800 0.030 0.000 2.417 46 Q HA 0.487 4.828 4.340 0.001 0.000 0.241 46 Q C 0.280 176.302 176.000 0.035 0.000 1.008 46 Q CA 0.049 55.870 55.803 0.030 0.000 0.901 46 Q CB 0.845 29.602 28.738 0.032 0.000 1.259 46 Q HN 0.673 nan 8.270 nan 0.000 0.489 47 E N 0.784 121.005 120.200 0.034 0.000 2.405 47 E HA 0.135 4.486 4.350 0.001 0.000 0.253 47 E C -0.362 176.276 176.600 0.063 0.000 1.257 47 E CA -0.502 55.920 56.400 0.037 0.000 0.960 47 E CB 0.595 30.316 29.700 0.035 0.000 1.077 47 E HN 0.278 nan 8.360 nan 0.000 0.512 48 R N 1.520 122.063 120.500 0.071 0.000 2.267 48 R HA 0.032 4.372 4.340 0.001 0.000 0.319 48 R C -0.283 176.145 176.300 0.214 0.000 1.067 48 R CA -0.042 56.142 56.100 0.139 0.000 0.936 48 R CB 0.359 30.704 30.300 0.075 0.000 1.006 48 R HN 0.515 nan 8.270 nan 0.000 0.452 49 E N 3.432 123.755 120.200 0.205 0.000 2.249 49 E HA 0.568 4.919 4.350 0.001 0.000 0.263 49 E C -1.202 175.448 176.600 0.084 0.000 0.950 49 E CA -1.228 55.259 56.400 0.144 0.000 0.827 49 E CB 1.508 31.233 29.700 0.043 0.000 1.220 49 E HN 0.553 nan 8.360 nan 0.000 0.411 50 A N 1.233 123.937 122.820 -0.193 0.000 2.302 50 A HA 0.429 4.750 4.320 0.001 0.000 0.285 50 A C 0.340 177.736 177.584 -0.314 0.000 1.105 50 A CA -0.627 50.985 52.037 -0.708 0.000 0.816 50 A CB 1.268 19.802 19.000 -0.776 0.000 1.067 50 A HN 0.482 nan 8.150 nan 0.000 0.489 51 V N 0.452 120.218 119.914 -0.246 0.000 2.948 51 V HA 0.526 4.646 4.120 0.001 0.000 0.234 51 V C 0.885 177.020 176.094 0.067 0.000 1.205 51 V CA 1.369 63.669 62.300 0.001 0.000 1.234 51 V CB 0.109 32.064 31.823 0.221 0.000 1.020 51 V HN 1.264 nan 8.190 nan 0.000 0.491 52 A N -0.713 122.148 122.820 0.068 0.000 2.594 52 A HA 0.929 5.249 4.320 0.001 0.000 0.295 52 A C -1.019 176.572 177.584 0.010 0.000 1.071 52 A CA 0.161 52.209 52.037 0.017 0.000 0.685 52 A CB 1.704 20.803 19.000 0.164 0.000 1.285 52 A HN 0.745 nan 8.150 nan 0.000 0.405 53 A N 0.499 123.305 122.820 -0.024 0.000 2.527 53 A HA 0.908 5.229 4.320 0.001 0.000 0.293 53 A C -1.219 176.503 177.584 0.230 0.000 1.117 53 A CA -0.384 51.754 52.037 0.169 0.000 0.723 53 A CB 1.273 20.401 19.000 0.213 0.000 1.313 53 A HN 1.920 nan 8.150 nan 0.000 0.411 54 I N 0.511 121.279 120.570 0.330 0.000 2.571 54 I HA 0.605 4.776 4.170 0.001 0.000 0.286 54 I C 0.104 176.356 176.117 0.226 0.000 1.134 54 I CA -0.495 60.962 61.300 0.262 0.000 1.052 54 I CB 1.334 39.443 38.000 0.182 0.000 1.237 54 I HN 0.985 nan 8.210 nan 0.000 0.435 55 A N 4.910 127.868 122.820 0.230 0.000 2.346 55 A HA 0.624 4.944 4.320 0.001 0.000 0.252 55 A C 0.532 178.154 177.584 0.064 0.000 1.089 55 A CA 0.197 52.242 52.037 0.013 0.000 0.797 55 A CB 0.440 19.537 19.000 0.161 0.000 1.047 55 A HN 0.858 nan 8.150 nan 0.000 0.494 56 S N 0.178 115.898 115.700 0.033 0.000 2.632 56 S HA 0.442 4.913 4.470 0.001 0.000 0.267 56 S C 0.665 175.267 174.600 0.003 0.000 1.193 56 S CA 0.337 58.539 58.200 0.004 0.000 1.003 56 S CB -0.123 63.050 63.200 -0.045 0.000 1.073 56 S HN 1.087 nan 8.310 nan 0.000 0.553 57 M N -0.243 119.315 119.600 -0.070 0.000 2.612 57 M HA -0.214 4.266 4.480 0.001 0.000 0.194 57 M C 0.882 177.143 176.300 -0.065 0.000 0.530 57 M CA 0.840 56.066 55.300 -0.124 0.000 0.548 57 M CB -2.510 29.897 32.600 -0.322 0.000 2.013 57 M HN 1.243 nan 8.290 nan 0.000 0.711 58 G N -2.221 106.578 108.800 -0.001 0.000 3.505 58 G HA2 0.299 4.260 3.960 0.001 0.000 0.210 58 G HA3 0.299 4.260 3.960 0.001 0.000 0.210 58 G C 0.653 175.586 174.900 0.055 0.000 1.047 58 G CA 0.336 45.449 45.100 0.023 0.000 0.884 58 G HN 1.472 nan 8.290 nan 0.000 0.434 59 G N 0.074 108.924 108.800 0.083 0.000 2.141 59 G HA2 -0.086 3.874 3.960 0.001 0.000 0.164 59 G HA3 -0.086 3.874 3.960 0.001 0.000 0.164 59 G C 0.266 175.224 174.900 0.096 0.000 1.009 59 G CA 0.052 45.209 45.100 0.095 0.000 0.677 59 G HN 1.041 nan 8.290 nan 0.000 0.508 60 L N 2.226 123.523 121.223 0.124 0.000 2.513 60 L HA 0.395 4.736 4.340 0.001 0.000 0.272 60 L C 1.357 178.235 176.870 0.014 0.000 1.187 60 L CA 1.000 55.873 54.840 0.055 0.000 0.895 60 L CB 0.621 42.772 42.059 0.154 0.000 1.147 60 L HN 0.458 nan 8.230 nan 0.000 0.483 61 T N 0.059 114.505 114.554 -0.180 0.000 2.888 61 T HA 0.629 4.980 4.350 0.001 0.000 0.284 61 T C -0.810 173.569 174.700 -0.534 0.000 1.017 61 T CA -0.708 61.268 62.100 -0.207 0.000 1.022 61 T CB 1.478 70.282 68.868 -0.107 0.000 1.013 61 T HN 0.240 nan 8.240 nan 0.000 0.465 62 Y N 0.111 120.240 120.300 -0.286 0.000 2.477 62 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 62 Y C -0.959 174.694 175.900 -0.413 0.000 0.981 62 Y CA -1.377 56.613 58.100 -0.184 0.000 1.033 62 Y CB 1.878 40.285 38.460 -0.087 0.000 1.245 62 Y HN 0.713 nan 8.280 nan 0.000 0.455 63 Y N 0.285 120.663 120.300 0.130 0.000 2.512 63 Y HA 0.733 5.284 4.550 0.001 0.000 0.348 63 Y C 0.166 176.069 175.900 0.005 0.000 0.990 63 Y CA -1.620 56.516 58.100 0.060 0.000 1.033 63 Y CB 1.726 40.207 38.460 0.036 0.000 1.259 63 Y HN 0.758 nan 8.280 nan 0.000 0.461 64 A N 1.267 124.154 122.820 0.110 0.000 2.406 64 A HA 0.099 4.420 4.320 0.001 0.000 0.243 64 A C 0.862 178.449 177.584 0.005 0.000 1.082 64 A CA -0.096 51.949 52.037 0.012 0.000 0.786 64 A CB 0.141 19.112 19.000 -0.048 0.000 1.029 64 A HN 0.921 nan 8.150 nan 0.000 0.495 65 D N 0.921 121.314 120.400 -0.013 0.000 2.104 65 D HA -0.168 4.472 4.640 0.001 0.000 0.194 65 D C 2.320 178.579 176.300 -0.067 0.000 0.994 65 D CA 2.161 56.146 54.000 -0.025 0.000 0.830 65 D CB -0.387 40.402 40.800 -0.018 0.000 0.959 65 D HN 0.716 nan 8.370 nan 0.000 0.452 66 S N 0.460 116.107 115.700 -0.087 0.000 2.465 66 S HA -0.135 4.335 4.470 0.001 0.000 0.241 66 S C 1.986 176.452 174.600 -0.222 0.000 1.000 66 S CA 1.368 59.495 58.200 -0.122 0.000 0.964 66 S CB -0.407 62.729 63.200 -0.106 0.000 0.763 66 S HN 0.260 nan 8.310 nan 0.000 0.512 67 V N -2.767 116.967 119.914 -0.299 0.000 3.556 67 V HA 0.428 4.548 4.120 0.001 0.000 0.287 67 V C 0.502 176.402 176.094 -0.324 0.000 1.422 67 V CA -0.540 61.427 62.300 -0.556 0.000 1.038 67 V CB -0.651 30.519 31.823 -1.088 0.000 0.850 67 V HN 0.301 nan 8.190 nan 0.000 0.437 68 K N 1.157 121.446 120.400 -0.185 0.000 2.451 68 K HA 0.410 4.731 4.320 0.001 0.000 0.280 68 K C 1.317 177.800 176.600 -0.195 0.000 1.020 68 K CA 1.349 57.513 56.287 -0.205 0.000 1.008 68 K CB 0.321 32.765 32.500 -0.093 0.000 0.917 68 K HN 0.678 nan 8.250 nan 0.000 0.478 69 G N 4.082 112.727 108.800 -0.258 0.000 2.659 69 G HA2 -0.309 3.652 3.960 0.001 0.000 0.212 69 G HA3 -0.309 3.652 3.960 0.001 0.000 0.212 69 G C 1.049 175.893 174.900 -0.093 0.000 1.226 69 G CA 0.271 45.279 45.100 -0.153 0.000 0.739 69 G HN 0.669 nan 8.290 nan 0.000 0.528 70 R N -0.309 120.173 120.500 -0.030 0.000 2.052 70 R HA 0.298 4.639 4.340 0.001 0.000 0.226 70 R C 0.866 177.296 176.300 0.218 0.000 1.145 70 R CA 0.856 57.020 56.100 0.108 0.000 0.952 70 R CB -0.261 30.159 30.300 0.201 0.000 0.847 70 R HN 0.286 nan 8.270 nan 0.000 0.431 71 F N 1.310 121.189 119.950 -0.119 0.000 2.459 71 F HA 0.144 4.671 4.527 0.001 0.000 0.346 71 F C 0.376 176.112 175.800 -0.107 0.000 1.128 71 F CA -0.084 57.877 58.000 -0.065 0.000 1.268 71 F CB 0.948 39.982 39.000 0.056 0.000 1.161 71 F HN -0.137 nan 8.300 nan 0.000 0.583 72 T N 4.605 119.274 114.554 0.191 0.000 3.103 72 T HA 0.316 4.666 4.350 0.001 0.000 0.352 72 T C -0.280 174.592 174.700 0.286 0.000 1.048 72 T CA -0.407 61.828 62.100 0.225 0.000 1.175 72 T CB 0.480 69.395 68.868 0.078 0.000 1.029 72 T HN 0.488 nan 8.240 nan 0.000 0.498 73 I N 3.644 124.499 120.570 0.476 0.000 2.519 73 I HA 0.577 4.748 4.170 0.001 0.000 0.287 73 I C 0.195 176.455 176.117 0.237 0.000 1.047 73 I CA 0.408 61.883 61.300 0.292 0.000 1.381 73 I CB 0.523 38.667 38.000 0.241 0.000 1.417 73 I HN 0.733 nan 8.210 nan 0.000 0.540 74 S N 6.942 122.772 115.700 0.216 0.000 2.656 74 S HA 0.754 5.225 4.470 0.001 0.000 0.273 74 S C -0.950 173.768 174.600 0.196 0.000 1.168 74 S CA -1.089 57.218 58.200 0.178 0.000 0.817 74 S CB 2.058 65.341 63.200 0.137 0.000 1.146 74 S HN 0.885 nan 8.310 nan 0.000 0.475 75 R N -0.182 120.420 120.500 0.169 0.000 2.707 75 R HA 0.697 5.037 4.340 0.001 0.000 0.272 75 R C -2.295 174.101 176.300 0.160 0.000 1.011 75 R CA -0.712 55.506 56.100 0.197 0.000 0.893 75 R CB 1.645 32.080 30.300 0.226 0.000 1.233 75 R HN 0.611 nan 8.270 nan 0.000 0.464 76 D N 1.327 121.824 120.400 0.161 0.000 2.389 76 D HA 0.195 4.836 4.640 0.001 0.000 0.256 76 D C -0.356 176.009 176.300 0.108 0.000 1.239 76 D CA -0.471 53.589 54.000 0.100 0.000 0.925 76 D CB 1.181 42.009 40.800 0.046 0.000 1.145 76 D HN 0.564 nan 8.370 nan 0.000 0.542 77 N N 1.905 120.707 118.700 0.170 0.000 2.364 77 N HA -0.119 4.622 4.740 0.001 0.000 0.183 77 N C 1.553 177.106 175.510 0.071 0.000 1.022 77 N CA 0.746 53.943 53.050 0.246 0.000 0.883 77 N CB 0.218 38.845 38.487 0.234 0.000 0.965 77 N HN 0.499 nan 8.380 nan 0.000 0.438 78 A N 1.366 124.200 122.820 0.024 0.000 1.898 78 A HA -0.066 4.255 4.320 0.001 0.000 0.216 78 A C 1.909 179.449 177.584 -0.073 0.000 1.181 78 A CA 1.163 53.192 52.037 -0.013 0.000 0.620 78 A CB -0.110 18.889 19.000 -0.002 0.000 0.819 78 A HN 0.204 nan 8.150 nan 0.000 0.442 79 K N -0.652 119.687 120.400 -0.101 0.000 2.387 79 K HA 0.101 4.421 4.320 0.001 0.000 0.198 79 K C -0.474 175.950 176.600 -0.294 0.000 1.022 79 K CA 0.100 56.302 56.287 -0.143 0.000 1.128 79 K CB 0.115 32.562 32.500 -0.088 0.000 0.853 79 K HN 0.414 nan 8.250 nan 0.000 0.523 80 N N 1.624 120.012 118.700 -0.520 0.000 2.705 80 N HA -0.140 4.600 4.740 0.001 0.000 0.255 80 N C -1.424 173.517 175.510 -0.947 0.000 1.008 80 N CA 1.141 53.400 53.050 -1.319 0.000 0.742 80 N CB -1.192 36.745 38.487 -0.917 0.000 0.906 80 N HN 0.107 nan 8.380 nan 0.000 0.541 81 T N -0.852 113.431 114.554 -0.452 0.000 2.893 81 T HA 0.659 5.010 4.350 0.001 0.000 0.293 81 T C -0.102 174.695 174.700 0.162 0.000 1.027 81 T CA -0.618 61.435 62.100 -0.078 0.000 0.988 81 T CB 2.341 71.189 68.868 -0.033 0.000 1.043 81 T HN -0.075 nan 8.240 nan 0.000 0.461 82 V N 2.532 122.584 119.914 0.229 0.000 2.513 82 V HA 0.705 4.826 4.120 0.001 0.000 0.299 82 V C -0.070 176.283 176.094 0.432 0.000 1.035 82 V CA -0.688 61.808 62.300 0.326 0.000 0.889 82 V CB 1.949 33.938 31.823 0.275 0.000 0.988 82 V HN 1.010 nan 8.190 nan 0.000 0.440 83 T N 5.351 120.139 114.554 0.389 0.000 2.881 83 T HA 0.574 4.924 4.350 0.001 0.000 0.290 83 T C -1.016 173.751 174.700 0.111 0.000 1.000 83 T CA -0.309 61.942 62.100 0.253 0.000 0.978 83 T CB 1.564 70.503 68.868 0.118 0.000 0.997 83 T HN 0.430 nan 8.240 nan 0.000 0.443 84 L N 3.776 124.842 121.223 -0.262 0.000 2.298 84 L HA 0.616 4.957 4.340 0.001 0.000 0.284 84 L C -0.456 176.160 176.870 -0.423 0.000 1.013 84 L CA -0.542 54.013 54.840 -0.476 0.000 0.824 84 L CB 1.504 42.847 42.059 -1.193 0.000 1.221 84 L HN 0.543 nan 8.230 nan 0.000 0.418 85 Q N 5.385 125.031 119.800 -0.258 0.000 2.430 85 Q HA 0.473 4.813 4.340 0.001 0.000 0.245 85 Q C -1.325 174.452 176.000 -0.371 0.000 1.021 85 Q CA 0.083 55.729 55.803 -0.262 0.000 0.867 85 Q CB 0.847 29.511 28.738 -0.123 0.000 1.210 85 Q HN 0.683 nan 8.270 nan 0.000 0.487 86 M N 4.175 123.423 119.600 -0.587 0.000 2.094 86 M HA 0.304 4.784 4.480 0.001 0.000 0.348 86 M C 0.368 176.478 176.300 -0.317 0.000 1.267 86 M CA -0.391 54.435 55.300 -0.791 0.000 1.125 86 M CB 0.865 32.740 32.600 -1.208 0.000 1.527 86 M HN 0.507 nan 8.290 nan 0.000 0.447 87 N N 1.419 120.048 118.700 -0.118 0.000 2.278 87 N HA -0.009 4.731 4.740 0.001 0.000 0.181 87 N C 0.302 175.809 175.510 -0.006 0.000 1.023 87 N CA 0.892 53.910 53.050 -0.052 0.000 0.862 87 N CB 0.251 38.723 38.487 -0.025 0.000 1.003 87 N HN 0.550 nan 8.380 nan 0.000 0.431 88 N N 1.540 120.274 118.700 0.057 0.000 3.112 88 N HA 0.163 4.903 4.740 0.001 0.000 0.270 88 N C -1.001 174.563 175.510 0.089 0.000 1.385 88 N CA -0.116 52.965 53.050 0.051 0.000 0.986 88 N CB 0.074 38.587 38.487 0.042 0.000 1.261 88 N HN 0.091 nan 8.380 nan 0.000 0.495 89 L N 2.099 123.361 121.223 0.065 0.000 2.499 89 L HA 0.100 4.441 4.340 0.001 0.000 0.273 89 L C 0.657 177.571 176.870 0.073 0.000 1.195 89 L CA 0.468 55.362 54.840 0.091 0.000 0.882 89 L CB 0.366 42.437 42.059 0.020 0.000 1.133 89 L HN 0.113 nan 8.230 nan 0.000 0.483 90 K N 4.084 124.541 120.400 0.095 0.000 2.267 90 K HA 0.345 4.666 4.320 0.001 0.000 0.246 90 K C -1.889 174.755 176.600 0.072 0.000 0.954 90 K CA -1.750 54.576 56.287 0.065 0.000 0.824 90 K CB 1.709 34.242 32.500 0.054 0.000 1.167 90 K HN 0.104 nan 8.250 nan 0.000 0.431 91 P HA -0.251 nan 4.420 nan 0.000 0.219 91 P C 0.393 177.735 177.300 0.070 0.000 1.144 91 P CA 1.299 64.432 63.100 0.055 0.000 0.806 91 P CB 0.240 31.963 31.700 0.039 0.000 0.771 92 E N -0.878 119.363 120.200 0.067 0.000 2.338 92 E HA -0.142 4.208 4.350 0.001 0.000 0.197 92 E C 1.029 177.692 176.600 0.106 0.000 1.007 92 E CA 0.936 57.376 56.400 0.066 0.000 0.849 92 E CB -0.913 28.812 29.700 0.041 0.000 0.774 92 E HN 0.371 nan 8.360 nan 0.000 0.506 93 D N 1.186 121.681 120.400 0.159 0.000 2.323 93 D HA -0.023 4.618 4.640 0.001 0.000 0.209 93 D C 0.086 176.586 176.300 0.333 0.000 0.973 93 D CA 0.464 54.640 54.000 0.294 0.000 0.874 93 D CB -0.227 40.794 40.800 0.369 0.000 0.930 93 D HN 0.008 nan 8.370 nan 0.000 0.521 94 T N 1.591 116.267 114.554 0.203 0.000 2.792 94 T HA 0.389 4.739 4.350 0.001 0.000 0.286 94 T C 0.291 175.111 174.700 0.200 0.000 0.970 94 T CA 0.303 62.511 62.100 0.181 0.000 1.187 94 T CB 0.350 69.281 68.868 0.105 0.000 0.915 94 T HN 0.201 nan 8.240 nan 0.000 0.529 95 A N 3.688 126.674 122.820 0.276 0.000 2.361 95 A HA 0.601 4.922 4.320 0.001 0.000 0.297 95 A C -1.470 176.272 177.584 0.264 0.000 1.036 95 A CA -0.923 51.232 52.037 0.197 0.000 0.589 95 A CB 0.549 19.598 19.000 0.081 0.000 1.418 95 A HN 0.794 nan 8.150 nan 0.000 0.539 96 I N 0.697 121.344 120.570 0.129 0.000 2.321 96 I HA 0.637 4.808 4.170 0.001 0.000 0.291 96 I C -1.549 174.563 176.117 -0.008 0.000 0.998 96 I CA -0.613 60.718 61.300 0.051 0.000 1.227 96 I CB 0.538 38.471 38.000 -0.110 0.000 1.368 96 I HN 0.525 nan 8.210 nan 0.000 0.466 97 Y N 7.166 127.416 120.300 -0.084 0.000 2.341 97 Y HA 0.401 4.951 4.550 0.001 0.000 0.340 97 Y C -0.690 175.279 175.900 0.115 0.000 0.997 97 Y CA -0.334 57.841 58.100 0.125 0.000 1.149 97 Y CB 0.759 39.344 38.460 0.209 0.000 1.171 97 Y HN 0.400 nan 8.280 nan 0.000 0.494 98 Y N 1.491 122.102 120.300 0.519 0.000 2.387 98 Y HA 0.466 5.017 4.550 0.001 0.000 0.330 98 Y C 0.371 176.392 175.900 0.202 0.000 1.133 98 Y CA -0.870 57.474 58.100 0.406 0.000 1.152 98 Y CB 1.234 39.992 38.460 0.496 0.000 1.215 98 Y HN 0.656 nan 8.280 nan 0.000 0.466 99 c N 2.336 120.946 118.600 0.017 0.000 2.364 99 c HA 0.963 5.534 4.570 0.001 0.000 0.356 99 c C -0.152 173.655 174.090 -0.471 0.000 1.201 99 c CA -0.160 55.784 56.329 -0.642 0.000 2.227 99 c CB -0.448 41.633 42.510 -0.714 0.000 2.387 99 c HN 0.948 nan 8.230 nan 0.000 0.546 100 A N 2.710 125.126 122.820 -0.674 0.000 2.606 100 A HA 0.978 5.299 4.320 0.001 0.000 0.293 100 A C -0.956 176.428 177.584 -0.334 0.000 1.082 100 A CA 0.090 51.637 52.037 -0.817 0.000 0.685 100 A CB 1.189 19.103 19.000 -1.811 0.000 1.284 100 A HN 2.300 nan 8.150 nan 0.000 0.408 101 A N -0.525 122.287 122.820 -0.014 0.000 2.609 101 A HA 0.921 5.241 4.320 0.001 0.000 0.291 101 A C -1.418 176.416 177.584 0.417 0.000 1.096 101 A CA -0.190 52.061 52.037 0.357 0.000 0.684 101 A CB 1.402 20.625 19.000 0.371 0.000 1.282 101 A HN 2.342 nan 8.150 nan 0.000 0.412 102 V N 0.470 120.591 119.914 0.345 0.000 3.000 102 V HA 0.589 4.710 4.120 0.001 0.000 0.300 102 V C -0.961 175.005 176.094 -0.214 0.000 1.251 102 V CA -0.642 61.659 62.300 0.002 0.000 0.972 102 V CB 2.024 33.713 31.823 -0.222 0.000 1.065 102 V HN 0.989 nan 8.190 nan 0.000 0.431 103 R N 3.540 123.766 120.500 -0.456 0.000 2.296 103 R HA 0.644 4.984 4.340 0.001 0.000 0.327 103 R C 0.166 176.212 176.300 -0.424 0.000 1.137 103 R CA 0.836 56.446 56.100 -0.817 0.000 1.020 103 R CB 0.433 30.275 30.300 -0.764 0.000 1.110 103 R HN 1.205 nan 8.270 nan 0.000 0.499 104 G N 2.062 110.644 108.800 -0.362 0.000 2.360 104 G HA2 0.053 4.014 3.960 0.001 0.000 0.276 104 G HA3 0.053 4.014 3.960 0.001 0.000 0.276 104 G C -2.479 172.294 174.900 -0.212 0.000 1.256 104 G CA -0.577 44.385 45.100 -0.231 0.000 0.890 104 G HN 0.349 nan 8.290 nan 0.000 0.486 105 Y N 0.078 120.182 120.300 -0.328 0.000 2.534 105 Y HA 0.775 5.326 4.550 0.002 0.000 0.345 105 Y C -1.418 174.307 175.900 -0.291 0.000 1.031 105 Y CA -1.896 55.962 58.100 -0.403 0.000 1.022 105 Y CB 1.895 40.218 38.460 -0.229 0.000 1.292 105 Y HN 1.024 nan 8.280 nan 0.000 0.459 106 F N 2.220 121.524 119.950 -1.076 0.000 2.662 106 F HA 0.648 5.176 4.527 0.002 0.000 0.312 106 F C -1.038 174.172 175.800 -0.984 0.000 1.113 106 F CA -1.936 55.547 58.000 -0.863 0.000 0.951 106 F CB 1.506 40.178 39.000 -0.546 0.000 1.344 106 F HN 0.381 nan 8.300 nan 0.000 0.462 107 M N 2.013 121.429 119.600 -0.307 0.000 2.785 107 M HA 0.397 4.877 4.480 0.001 0.000 0.374 107 M C -0.763 175.261 176.300 -0.461 0.000 1.221 107 M CA -0.137 55.032 55.300 -0.220 0.000 0.912 107 M CB 0.272 32.856 32.600 -0.027 0.000 1.355 107 M HN 0.688 nan 8.290 nan 0.000 0.513 108 R N -0.286 119.622 120.500 -0.987 0.000 2.728 108 R HA 0.418 4.758 4.340 0.001 0.000 0.274 108 R C -1.359 174.319 176.300 -1.036 0.000 1.030 108 R CA -1.006 54.519 56.100 -0.957 0.000 0.876 108 R CB 1.470 31.540 30.300 -0.384 0.000 1.259 108 R HN 0.161 nan 8.270 nan 0.000 0.468 109 L N 2.944 123.842 121.223 -0.542 0.000 2.565 109 L HA 0.206 4.546 4.340 0.001 0.000 0.275 109 L C -1.947 174.648 176.870 -0.458 0.000 1.137 109 L CA -1.317 53.294 54.840 -0.382 0.000 0.915 109 L CB 0.365 42.334 42.059 -0.150 0.000 1.232 109 L HN 0.464 nan 8.230 nan 0.000 0.473 110 P HA 0.163 nan 4.420 nan 0.000 0.288 110 P C -0.850 176.356 177.300 -0.157 0.000 1.291 110 P CA -0.408 62.376 63.100 -0.526 0.000 0.766 110 P CB 0.622 31.776 31.700 -0.910 0.000 1.242 111 S N -2.793 112.882 115.700 -0.041 0.000 2.745 111 S HA 0.353 4.824 4.470 0.001 0.000 0.306 111 S C 1.314 176.184 174.600 0.450 0.000 1.137 111 S CA -0.089 58.201 58.200 0.150 0.000 0.900 111 S CB 0.831 63.958 63.200 -0.121 0.000 1.176 111 S HN 0.330 nan 8.310 nan 0.000 0.520 112 S N 1.061 117.076 115.700 0.525 0.000 2.393 112 S HA -0.287 4.183 4.470 0.001 0.000 0.235 112 S C 1.784 176.568 174.600 0.307 0.000 1.061 112 S CA 2.287 60.685 58.200 0.331 0.000 1.129 112 S CB -1.247 62.105 63.200 0.252 0.000 1.011 112 S HN 0.926 nan 8.310 nan 0.000 0.436 113 H N -0.219 118.978 119.070 0.211 0.000 2.556 113 H HA 0.246 4.802 4.556 0.001 0.000 0.268 113 H C 1.020 176.390 175.328 0.071 0.000 0.996 113 H CA 0.608 56.732 56.048 0.126 0.000 1.157 113 H CB -0.691 29.100 29.762 0.048 0.000 1.355 113 H HN 0.417 nan 8.280 nan 0.000 0.597 114 N N 0.490 119.115 118.700 -0.125 0.000 2.412 114 N HA 0.026 4.767 4.740 0.001 0.000 0.184 114 N C -0.547 174.688 175.510 -0.457 0.000 1.101 114 N CA 0.157 53.029 53.050 -0.297 0.000 0.881 114 N CB 0.179 38.375 38.487 -0.484 0.000 0.969 114 N HN 0.175 nan 8.380 nan 0.000 0.459 115 F N -0.169 119.752 119.950 -0.048 0.000 2.480 115 F HA 0.428 4.955 4.527 0.000 0.000 0.329 115 F C 1.651 177.392 175.800 -0.099 0.000 1.091 115 F CA -0.909 57.005 58.000 -0.144 0.000 0.972 115 F CB 2.206 40.944 39.000 -0.437 0.000 1.150 115 F HN -0.307 nan 8.300 nan 0.000 0.467 116 R N 1.276 121.704 120.500 -0.120 0.000 2.142 116 R HA 0.200 4.541 4.340 0.001 0.000 0.204 116 R C -0.570 175.546 176.300 -0.306 0.000 1.059 116 R CA 0.423 56.320 56.100 -0.338 0.000 1.055 116 R CB 0.246 30.060 30.300 -0.809 0.000 0.976 116 R HN 0.632 nan 8.270 nan 0.000 0.483 117 Y N -1.177 119.216 120.300 0.155 0.000 2.387 117 Y HA 0.327 4.877 4.550 0.001 0.000 0.330 117 Y C -0.763 175.111 175.900 -0.042 0.000 1.133 117 Y CA -1.118 57.073 58.100 0.152 0.000 1.152 117 Y CB 1.100 39.639 38.460 0.132 0.000 1.215 117 Y HN -0.041 nan 8.280 nan 0.000 0.466 118 W N -0.146 121.244 121.300 0.150 0.000 3.107 118 W HA 0.627 5.288 4.660 0.002 0.000 0.331 118 W C 0.078 176.635 176.519 0.063 0.000 1.204 118 W CA -1.174 56.192 57.345 0.035 0.000 1.184 118 W CB 1.388 30.812 29.460 -0.060 0.000 1.421 118 W HN 0.687 nan 8.180 nan 0.000 0.544 119 G N 0.538 109.518 108.800 0.301 0.000 2.563 119 G HA2 0.278 4.238 3.960 0.001 0.000 0.283 119 G HA3 0.278 4.238 3.960 0.001 0.000 0.283 119 G C 0.197 175.295 174.900 0.331 0.000 1.309 119 G CA -0.321 44.915 45.100 0.227 0.000 1.022 119 G HN 0.419 nan 8.290 nan 0.000 0.501 120 Q N -0.470 119.480 119.800 0.250 0.000 2.392 120 Q HA 0.240 4.580 4.340 0.001 0.000 0.203 120 Q C 1.157 177.315 176.000 0.265 0.000 0.917 120 Q CA 0.730 56.682 55.803 0.249 0.000 0.939 120 Q CB 0.471 29.299 28.738 0.149 0.000 1.063 120 Q HN 1.156 nan 8.270 nan 0.000 0.516 121 G N 0.342 109.254 108.800 0.188 0.000 2.619 121 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 121 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 121 G C -0.834 174.039 174.900 -0.046 0.000 1.256 121 G CA -0.515 44.462 45.100 -0.205 0.000 0.826 121 G HN 0.028 nan 8.290 nan 0.000 0.619 122 T N 0.770 115.288 114.554 -0.061 0.000 3.395 122 T HA 0.459 4.810 4.350 0.001 0.000 0.330 122 T C -0.297 174.421 174.700 0.029 0.000 1.076 122 T CA -0.456 61.659 62.100 0.025 0.000 1.070 122 T CB 1.734 70.652 68.868 0.084 0.000 1.119 122 T HN 0.922 nan 8.240 nan 0.000 0.462 123 Q N 2.464 122.273 119.800 0.016 0.000 2.311 123 Q HA 0.460 4.800 4.340 0.001 0.000 0.272 123 Q C -1.089 174.918 176.000 0.012 0.000 1.012 123 Q CA 0.139 55.961 55.803 0.032 0.000 0.891 123 Q CB 0.453 29.204 28.738 0.022 0.000 1.201 123 Q HN 0.495 nan 8.270 nan 0.000 0.391 124 V N 4.471 124.411 119.914 0.043 0.000 2.525 124 V HA 0.477 4.597 4.120 0.001 0.000 0.299 124 V C -0.732 175.382 176.094 0.033 0.000 1.034 124 V CA -0.692 61.586 62.300 -0.037 0.000 0.863 124 V CB 2.186 33.873 31.823 -0.228 0.000 0.999 124 V HN 0.873 nan 8.190 nan 0.000 0.423 125 T N 4.390 118.947 114.554 0.004 0.000 2.812 125 T HA 0.620 4.970 4.350 0.001 0.000 0.282 125 T C -0.557 174.150 174.700 0.011 0.000 0.990 125 T CA -0.437 61.678 62.100 0.025 0.000 0.960 125 T CB 1.721 70.601 68.868 0.020 0.000 0.948 125 T HN 0.317 nan 8.240 nan 0.000 0.438 126 V N 3.824 123.755 119.914 0.029 0.000 2.409 126 V HA 0.694 4.814 4.120 0.001 0.000 0.291 126 V C 0.039 176.148 176.094 0.025 0.000 1.020 126 V CA -0.769 61.543 62.300 0.021 0.000 0.848 126 V CB 1.559 33.404 31.823 0.036 0.000 0.990 126 V HN 1.058 nan 8.190 nan 0.000 0.430 127 S N 2.619 118.328 115.700 0.015 0.000 2.600 127 S HA 0.681 5.152 4.470 0.001 0.000 0.300 127 S C -0.239 174.367 174.600 0.011 0.000 1.087 127 S CA -0.701 57.508 58.200 0.015 0.000 0.965 127 S CB 1.856 65.062 63.200 0.011 0.000 1.089 127 S HN 0.676 nan 8.310 nan 0.000 0.496 128 S N 0.504 116.211 115.700 0.011 0.000 2.564 128 S HA 0.718 5.188 4.470 0.001 0.000 0.278 128 S C 0.223 174.826 174.600 0.005 0.000 1.333 128 S CA 0.404 58.610 58.200 0.009 0.000 1.048 128 S CB -0.231 62.975 63.200 0.009 0.000 0.900 128 S HN 1.471 nan 8.310 nan 0.000 0.505 129 R N 0.000 120.502 120.500 0.003 0.000 2.786 129 R HA 0.000 4.340 4.340 0.001 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535