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 2vyr_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.514 176.600 -0.144 0.000 1.382 1 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 2 V N 3.400 123.140 119.914 -0.291 0.000 2.585 2 V HA 0.133 4.275 4.120 0.037 0.000 0.296 2 V C -0.018 175.867 176.094 -0.349 0.000 1.035 2 V CA 0.985 63.042 62.300 -0.405 0.000 1.084 2 V CB 0.563 31.753 31.823 -1.054 0.000 0.953 2 V HN 0.357 nan 8.190 nan 0.000 0.483 3 Q N 5.012 124.725 119.800 -0.144 0.000 2.391 3 Q HA 0.782 5.144 4.340 0.037 0.000 0.279 3 Q C -1.942 174.045 176.000 -0.022 0.000 1.028 3 Q CA -1.048 54.696 55.803 -0.099 0.000 0.836 3 Q CB 2.327 31.015 28.738 -0.084 0.000 1.414 3 Q HN 0.532 nan 8.270 nan 0.000 0.397 4 L N 2.481 123.691 121.223 -0.022 0.000 2.376 4 L HA 0.543 4.905 4.340 0.037 0.000 0.275 4 L C -1.097 175.767 176.870 -0.011 0.000 0.987 4 L CA -0.691 54.145 54.840 -0.006 0.000 0.828 4 L CB 1.809 43.875 42.059 0.011 0.000 1.249 4 L HN 0.555 nan 8.230 nan 0.000 0.409 5 L N 3.350 124.557 121.223 -0.027 0.000 2.318 5 L HA 0.432 4.794 4.340 0.037 0.000 0.277 5 L C -0.363 176.515 176.870 0.014 0.000 1.008 5 L CA -0.592 54.244 54.840 -0.006 0.000 0.846 5 L CB 1.541 43.586 42.059 -0.023 0.000 1.220 5 L HN 0.539 nan 8.230 nan 0.000 0.423 6 E N 1.999 122.236 120.200 0.060 0.000 2.313 6 E HA 0.586 4.958 4.350 0.037 0.000 0.272 6 E C -0.320 176.336 176.600 0.094 0.000 1.038 6 E CA -0.219 56.258 56.400 0.127 0.000 0.863 6 E CB 1.573 31.394 29.700 0.202 0.000 1.060 6 E HN 0.585 nan 8.360 nan 0.000 0.402 7 S N -0.033 115.729 115.700 0.103 0.000 2.656 7 S HA 0.736 5.228 4.470 0.037 0.000 0.273 7 S C 0.538 175.156 174.600 0.031 0.000 1.168 7 S CA -0.496 57.735 58.200 0.052 0.000 0.817 7 S CB 1.466 64.686 63.200 0.034 0.000 1.146 7 S HN 0.993 nan 8.310 nan 0.000 0.475 8 G N -0.626 108.173 108.800 -0.002 0.000 2.176 8 G HA2 0.078 4.060 3.960 0.037 0.000 0.232 8 G HA3 0.078 4.060 3.960 0.037 0.000 0.232 8 G C 0.614 175.468 174.900 -0.077 0.000 0.986 8 G CA 0.082 45.161 45.100 -0.035 0.000 0.643 8 G HN 1.513 nan 8.290 nan 0.000 0.522 9 G N -0.469 108.293 108.800 -0.063 0.000 2.606 9 G HA2 0.769 4.751 3.960 0.037 0.000 0.252 9 G HA3 0.769 4.751 3.960 0.037 0.000 0.252 9 G C 0.562 175.427 174.900 -0.059 0.000 1.206 9 G CA 0.684 45.736 45.100 -0.080 0.000 0.861 9 G HN 1.584 nan 8.290 nan 0.000 0.561 10 G N -1.186 107.578 108.800 -0.060 0.000 2.348 10 G HA2 0.453 4.435 3.960 0.037 0.000 0.296 10 G HA3 0.453 4.435 3.960 0.037 0.000 0.296 10 G C -1.809 173.069 174.900 -0.036 0.000 1.258 10 G CA -0.741 44.335 45.100 -0.041 0.000 0.868 10 G HN 0.987 nan 8.290 nan 0.000 0.488 11 L N 0.866 122.072 121.223 -0.028 0.000 2.333 11 L HA 0.825 5.187 4.340 0.037 0.000 0.280 11 L C -0.122 176.734 176.870 -0.024 0.000 1.004 11 L CA -0.919 53.909 54.840 -0.019 0.000 0.820 11 L CB 1.611 43.664 42.059 -0.009 0.000 1.247 11 L HN 0.934 nan 8.230 nan 0.000 0.416 12 V N 1.724 121.624 119.914 -0.023 0.000 3.181 12 V HA 0.578 4.720 4.120 0.037 0.000 0.308 12 V C -0.890 175.196 176.094 -0.012 0.000 1.214 12 V CA -0.838 61.447 62.300 -0.024 0.000 1.053 12 V CB 1.741 33.540 31.823 -0.039 0.000 1.069 12 V HN 0.902 nan 8.190 nan 0.000 0.441 13 Q N 0.953 120.746 119.800 -0.011 0.000 2.256 13 Q HA 0.619 4.981 4.340 0.037 0.000 0.232 13 Q C -2.633 173.367 176.000 -0.000 0.000 0.965 13 Q CA -1.923 53.878 55.803 -0.004 0.000 0.908 13 Q CB 0.860 29.596 28.738 -0.004 0.000 1.209 13 Q HN 0.564 nan 8.270 nan 0.000 0.489 14 P HA 0.005 nan 4.420 nan 0.000 0.262 14 P C 0.375 177.679 177.300 0.006 0.000 1.182 14 P CA 1.628 64.734 63.100 0.011 0.000 0.761 14 P CB 0.341 32.048 31.700 0.011 0.000 0.795 15 G N 1.772 110.577 108.800 0.009 0.000 2.176 15 G HA2 -0.169 3.813 3.960 0.037 0.000 0.253 15 G HA3 -0.169 3.813 3.960 0.037 0.000 0.253 15 G C 0.652 175.549 174.900 -0.005 0.000 0.979 15 G CA -0.119 44.984 45.100 0.004 0.000 0.641 15 G HN 0.881 nan 8.290 nan 0.000 0.530 16 G N -0.253 108.541 108.800 -0.010 0.000 2.588 16 G HA2 0.708 4.691 3.960 0.037 0.000 0.278 16 G HA3 0.708 4.691 3.960 0.037 0.000 0.278 16 G C 0.316 175.193 174.900 -0.039 0.000 1.307 16 G CA 0.946 46.031 45.100 -0.025 0.000 1.016 16 G HN 1.782 nan 8.290 nan 0.000 0.503 17 S N -1.610 114.052 115.700 -0.062 0.000 2.564 17 S HA 0.779 5.271 4.470 0.037 0.000 0.274 17 S C -1.124 173.399 174.600 -0.128 0.000 1.124 17 S CA -0.851 57.292 58.200 -0.096 0.000 0.869 17 S CB 1.932 65.082 63.200 -0.082 0.000 1.105 17 S HN 0.591 nan 8.310 nan 0.000 0.472 18 L N 1.027 122.135 121.223 -0.193 0.000 2.505 18 L HA 0.595 4.957 4.340 0.037 0.000 0.259 18 L C -0.676 176.037 176.870 -0.263 0.000 0.952 18 L CA -0.648 54.064 54.840 -0.214 0.000 0.840 18 L CB 2.539 44.445 42.059 -0.255 0.000 1.358 18 L HN 0.774 nan 8.230 nan 0.000 0.409 19 R N 3.211 123.592 120.500 -0.198 0.000 2.310 19 R HA 0.621 4.983 4.340 0.037 0.000 0.324 19 R C -1.327 174.879 176.300 -0.157 0.000 0.955 19 R CA -0.583 55.409 56.100 -0.181 0.000 0.830 19 R CB 1.095 31.335 30.300 -0.100 0.000 1.154 19 R HN 0.559 nan 8.270 nan 0.000 0.458 20 L N 1.957 123.027 121.223 -0.255 0.000 2.357 20 L HA 0.411 4.773 4.340 0.037 0.000 0.273 20 L C 0.438 177.345 176.870 0.062 0.000 1.080 20 L CA -0.433 54.284 54.840 -0.205 0.000 0.803 20 L CB 1.682 43.404 42.059 -0.561 0.000 1.174 20 L HN 0.540 nan 8.230 nan 0.000 0.443 21 S N 0.939 116.745 115.700 0.176 0.000 2.568 21 S HA 0.598 5.090 4.470 0.037 0.000 0.293 21 S C -1.225 173.507 174.600 0.220 0.000 1.089 21 S CA -0.572 57.737 58.200 0.182 0.000 0.945 21 S CB 1.795 65.063 63.200 0.115 0.000 1.077 21 S HN 0.748 nan 8.310 nan 0.000 0.485 22 c N 3.912 122.532 118.600 0.034 0.000 2.432 22 c HA 0.838 5.430 4.570 0.037 0.000 0.334 22 c C -0.087 173.889 174.090 -0.191 0.000 1.155 22 c CA -0.270 56.023 56.329 -0.059 0.000 1.335 22 c CB -0.330 42.048 42.510 -0.219 0.000 1.964 22 c HN 1.047 nan 8.230 nan 0.000 0.444 23 A N 4.770 127.495 122.820 -0.158 0.000 2.260 23 A HA 0.809 5.151 4.320 0.037 0.000 0.308 23 A C 0.218 177.672 177.584 -0.217 0.000 1.254 23 A CA 0.146 52.049 52.037 -0.223 0.000 0.874 23 A CB 0.549 19.456 19.000 -0.154 0.000 1.153 23 A HN 1.836 nan 8.150 nan 0.000 0.527 24 A N 2.552 125.158 122.820 -0.357 0.000 2.325 24 A HA 0.881 5.223 4.320 0.037 0.000 0.333 24 A C 0.293 177.679 177.584 -0.330 0.000 1.155 24 A CA 0.164 52.038 52.037 -0.270 0.000 0.814 24 A CB 0.814 19.647 19.000 -0.278 0.000 1.206 24 A HN 2.062 nan 8.150 nan 0.000 0.482 25 S N -0.310 115.265 115.700 -0.207 0.000 2.656 25 S HA 0.730 5.222 4.470 0.037 0.000 0.273 25 S C 0.446 174.993 174.600 -0.089 0.000 1.168 25 S CA 0.141 58.211 58.200 -0.217 0.000 0.817 25 S CB 0.918 64.028 63.200 -0.149 0.000 1.146 25 S HN 2.608 nan 8.310 nan 0.000 0.475 26 G N -0.025 108.726 108.800 -0.082 0.000 2.179 26 G HA2 -0.093 3.889 3.960 0.037 0.000 0.260 26 G HA3 -0.093 3.889 3.960 0.037 0.000 0.260 26 G C -0.155 174.822 174.900 0.128 0.000 0.977 26 G CA 0.734 45.834 45.100 0.001 0.000 0.641 26 G HN 1.986 nan 8.290 nan 0.000 0.533 27 F N -2.838 117.053 119.950 -0.099 0.000 2.741 27 F HA 0.697 5.245 4.527 0.036 0.000 0.313 27 F C -0.068 175.750 175.800 0.030 0.000 1.153 27 F CA -0.842 57.116 58.000 -0.070 0.000 0.931 27 F CB 0.523 39.410 39.000 -0.189 0.000 1.335 27 F HN -0.031 nan 8.300 nan 0.000 0.460 28 T N 3.153 117.810 114.554 0.171 0.000 3.182 28 T HA 0.075 4.448 4.350 0.037 0.000 0.274 28 T C 0.649 175.445 174.700 0.160 0.000 0.997 28 T CA 0.058 62.229 62.100 0.118 0.000 1.082 28 T CB -0.571 68.403 68.868 0.175 0.000 1.005 28 T HN 0.572 nan 8.240 nan 0.000 0.688 29 F N 3.742 123.506 119.950 -0.311 0.000 2.065 29 F HA -0.198 4.351 4.527 0.036 0.000 0.298 29 F C 2.419 178.250 175.800 0.052 0.000 1.112 29 F CA 1.778 59.612 58.000 -0.277 0.000 1.212 29 F CB 0.064 38.829 39.000 -0.393 0.000 0.975 29 F HN 0.550 nan 8.300 nan 0.000 0.476 30 E N 0.405 120.638 120.200 0.055 0.000 2.472 30 E HA -0.212 4.160 4.350 0.037 0.000 0.200 30 E C 1.342 177.925 176.600 -0.029 0.000 1.046 30 E CA 1.360 57.752 56.400 -0.013 0.000 0.871 30 E CB -0.791 28.959 29.700 0.082 0.000 0.806 30 E HN 0.657 nan 8.360 nan 0.000 0.533 31 E N -0.610 119.603 120.200 0.021 0.000 2.447 31 E HA 0.073 4.445 4.350 0.037 0.000 0.195 31 E C -0.522 175.981 176.600 -0.162 0.000 1.028 31 E CA -0.025 56.345 56.400 -0.049 0.000 0.876 31 E CB 0.244 29.913 29.700 -0.051 0.000 0.885 31 E HN 0.218 nan 8.360 nan 0.000 0.500 32 Y N 0.393 120.646 120.300 -0.078 0.000 2.352 32 Y HA 0.439 5.012 4.550 0.038 0.000 0.339 32 Y C 0.331 176.143 175.900 -0.147 0.000 0.992 32 Y CA -1.050 57.006 58.100 -0.073 0.000 1.100 32 Y CB 1.352 39.824 38.460 0.020 0.000 1.192 32 Y HN -0.120 nan 8.280 nan 0.000 0.458 33 A N 4.579 127.426 122.820 0.045 0.000 2.492 33 A HA 0.492 4.834 4.320 0.037 0.000 0.236 33 A C -0.254 177.353 177.584 0.039 0.000 1.078 33 A CA 0.079 52.133 52.037 0.029 0.000 0.773 33 A CB 0.179 19.214 19.000 0.058 0.000 1.023 33 A HN 0.690 nan 8.150 nan 0.000 0.504 34 M N 0.268 119.883 119.600 0.024 0.000 2.550 34 M HA 0.552 5.054 4.480 0.037 0.000 0.292 34 M C -1.134 175.186 176.300 0.033 0.000 1.221 34 M CA -0.115 55.187 55.300 0.002 0.000 0.873 34 M CB 1.557 34.133 32.600 -0.040 0.000 1.727 34 M HN 0.582 nan 8.290 nan 0.000 0.459 35 L N -0.302 120.898 121.223 -0.039 0.000 2.333 35 L HA 0.673 5.035 4.340 0.037 0.000 0.263 35 L C -1.627 175.146 176.870 -0.162 0.000 1.014 35 L CA -0.640 54.228 54.840 0.046 0.000 0.820 35 L CB 2.253 44.441 42.059 0.216 0.000 1.352 35 L HN 0.633 nan 8.230 nan 0.000 0.421 36 W N 1.329 122.654 121.300 0.041 0.000 2.656 36 W HA 0.699 5.378 4.660 0.031 0.000 0.327 36 W C -0.538 175.982 176.519 0.001 0.000 1.041 36 W CA -0.662 56.715 57.345 0.054 0.000 1.229 36 W CB 2.100 31.619 29.460 0.098 0.000 1.397 36 W HN 0.283 nan 8.180 nan 0.000 0.479 37 V N 1.151 121.263 119.914 0.331 0.000 3.074 37 V HA 0.851 4.993 4.120 0.037 0.000 0.314 37 V C -0.580 175.652 176.094 0.230 0.000 1.117 37 V CA -1.476 60.974 62.300 0.249 0.000 1.014 37 V CB 1.993 33.985 31.823 0.282 0.000 1.057 37 V HN 0.707 nan 8.190 nan 0.000 0.438 38 R N 1.403 121.945 120.500 0.071 0.000 2.799 38 R HA 0.752 5.114 4.340 0.037 0.000 0.270 38 R C -1.380 174.940 176.300 0.034 0.000 1.010 38 R CA -0.835 55.189 56.100 -0.127 0.000 0.916 38 R CB 2.222 32.035 30.300 -0.810 0.000 1.228 38 R HN 0.840 nan 8.270 nan 0.000 0.469 39 Q N 1.614 121.460 119.800 0.076 0.000 2.294 39 Q HA 0.508 4.870 4.340 0.037 0.000 0.264 39 Q C -1.285 174.746 176.000 0.052 0.000 0.992 39 Q CA -0.558 55.307 55.803 0.104 0.000 0.747 39 Q CB 2.204 31.072 28.738 0.217 0.000 1.262 39 Q HN 0.829 nan 8.270 nan 0.000 0.452 40 A N 4.746 127.583 122.820 0.028 0.000 2.406 40 A HA 0.479 4.821 4.320 0.037 0.000 0.243 40 A C -2.288 175.325 177.584 0.049 0.000 1.082 40 A CA -1.058 51.001 52.037 0.036 0.000 0.786 40 A CB -0.231 18.789 19.000 0.033 0.000 1.029 40 A HN 0.607 nan 8.150 nan 0.000 0.495 41 P HA 0.220 nan 4.420 nan 0.000 0.263 41 P C 0.934 178.259 177.300 0.042 0.000 1.195 41 P CA 1.837 64.966 63.100 0.049 0.000 0.762 41 P CB 0.418 32.144 31.700 0.044 0.000 0.799 42 G N 1.518 110.344 108.800 0.044 0.000 2.168 42 G HA2 -0.288 3.694 3.960 0.037 0.000 0.263 42 G HA3 -0.288 3.694 3.960 0.037 0.000 0.263 42 G C 0.417 175.335 174.900 0.030 0.000 0.977 42 G CA 0.695 45.816 45.100 0.035 0.000 0.659 42 G HN 0.477 nan 8.290 nan 0.000 0.533 43 K N -0.341 120.079 120.400 0.033 0.000 2.247 43 K HA 0.826 5.168 4.320 0.037 0.000 0.264 43 K C 1.084 177.698 176.600 0.023 0.000 1.034 43 K CA 0.235 56.537 56.287 0.026 0.000 1.129 43 K CB -0.006 32.509 32.500 0.026 0.000 1.646 43 K HN 0.505 nan 8.250 nan 0.000 0.738 44 G N -0.471 108.339 108.800 0.017 0.000 3.013 44 G HA2 0.484 4.466 3.960 0.037 0.000 0.278 44 G HA3 0.484 4.466 3.960 0.037 0.000 0.278 44 G C -1.303 173.604 174.900 0.011 0.000 1.353 44 G CA -0.867 44.236 45.100 0.005 0.000 1.043 44 G HN 0.442 nan 8.290 nan 0.000 0.523 45 L N 0.044 121.260 121.223 -0.011 0.000 2.455 45 L HA 0.457 4.819 4.340 0.037 0.000 0.272 45 L C 0.036 176.934 176.870 0.046 0.000 1.174 45 L CA -0.148 54.694 54.840 0.004 0.000 0.869 45 L CB 0.734 42.763 42.059 -0.050 0.000 1.130 45 L HN 0.596 nan 8.230 nan 0.000 0.474 46 E N 5.083 125.335 120.200 0.086 0.000 2.246 46 E HA 0.124 4.496 4.350 0.037 0.000 0.266 46 E C -1.684 175.041 176.600 0.207 0.000 0.880 46 E CA -0.900 55.576 56.400 0.126 0.000 0.762 46 E CB 0.966 30.714 29.700 0.080 0.000 1.180 46 E HN 0.659 nan 8.360 nan 0.000 0.416 47 W N 5.686 127.041 121.300 0.091 0.000 2.253 47 W HA 0.208 4.890 4.660 0.037 0.000 0.322 47 W C -0.365 176.256 176.519 0.169 0.000 1.342 47 W CA -0.045 57.387 57.345 0.146 0.000 1.218 47 W CB 0.978 30.509 29.460 0.119 0.000 1.205 47 W HN 0.395 nan 8.180 nan 0.000 0.551 48 V N 3.673 123.236 119.914 -0.584 0.000 2.743 48 V HA 0.186 4.328 4.120 0.037 0.000 0.237 48 V C 0.419 175.976 176.094 -0.895 0.000 1.113 48 V CA 0.916 62.945 62.300 -0.451 0.000 1.141 48 V CB 0.117 31.959 31.823 0.033 0.000 0.873 48 V HN 0.577 nan 8.190 nan 0.000 0.486 49 S N -1.763 113.325 115.700 -1.021 0.000 2.567 49 S HA 0.694 5.186 4.470 0.037 0.000 0.270 49 S C -0.905 173.620 174.600 -0.125 0.000 1.152 49 S CA 0.120 57.960 58.200 -0.600 0.000 0.835 49 S CB 1.673 64.842 63.200 -0.051 0.000 1.115 49 S HN 0.691 nan 8.310 nan 0.000 0.459 50 G N 1.205 110.112 108.800 0.178 0.000 2.696 50 G HA2 0.741 4.723 3.960 0.037 0.000 0.295 50 G HA3 0.741 4.723 3.960 0.037 0.000 0.295 50 G C -1.953 173.136 174.900 0.315 0.000 1.398 50 G CA -0.505 44.812 45.100 0.362 0.000 0.920 50 G HN 0.882 nan 8.290 nan 0.000 0.492 51 I N 0.726 121.443 120.570 0.245 0.000 2.722 51 I HA 0.385 4.577 4.170 0.037 0.000 0.295 51 I C -0.776 175.415 176.117 0.123 0.000 1.161 51 I CA -1.183 60.223 61.300 0.177 0.000 1.032 51 I CB 2.323 40.402 38.000 0.130 0.000 1.244 51 I HN 0.696 nan 8.210 nan 0.000 0.421 52 N N 5.843 124.580 118.700 0.061 0.000 2.399 52 N HA 0.198 4.960 4.740 0.037 0.000 0.250 52 N C 0.787 176.249 175.510 -0.080 0.000 1.272 52 N CA 0.226 53.264 53.050 -0.019 0.000 0.928 52 N CB 0.838 39.250 38.487 -0.126 0.000 1.158 52 N HN 0.708 nan 8.380 nan 0.000 0.463 53 A N 1.087 123.860 122.820 -0.077 0.000 1.927 53 A HA -0.221 4.121 4.320 0.037 0.000 0.220 53 A C 2.000 179.541 177.584 -0.072 0.000 1.185 53 A CA 1.456 53.438 52.037 -0.092 0.000 0.639 53 A CB -0.554 18.403 19.000 -0.071 0.000 0.820 53 A HN 0.759 nan 8.150 nan 0.000 0.451 54 R N -1.612 118.846 120.500 -0.070 0.000 2.310 54 R HA 0.210 4.572 4.340 0.037 0.000 0.202 54 R C 1.162 177.493 176.300 0.052 0.000 0.933 54 R CA 0.496 56.614 56.100 0.029 0.000 1.054 54 R CB -0.108 30.286 30.300 0.158 0.000 0.985 54 R HN 0.741 nan 8.270 nan 0.000 0.489 55 G N 1.530 110.303 108.800 -0.044 0.000 2.176 55 G HA2 -0.311 3.671 3.960 0.037 0.000 0.252 55 G HA3 -0.311 3.671 3.960 0.037 0.000 0.252 55 G C 0.278 175.233 174.900 0.091 0.000 1.024 55 G CA 0.708 45.830 45.100 0.037 0.000 0.755 55 G HN 0.624 nan 8.290 nan 0.000 0.507 56 Y N -2.034 118.308 120.300 0.070 0.000 2.444 56 Y HA 0.584 5.157 4.550 0.038 0.000 0.252 56 Y C 0.801 176.721 175.900 0.032 0.000 1.091 56 Y CA -0.064 58.068 58.100 0.054 0.000 1.276 56 Y CB 0.137 38.623 38.460 0.045 0.000 1.170 56 Y HN 0.133 nan 8.280 nan 0.000 0.517 57 T N 2.601 117.045 114.554 -0.184 0.000 2.792 57 T HA 0.525 4.897 4.350 0.037 0.000 0.280 57 T C -0.293 174.281 174.700 -0.210 0.000 0.990 57 T CA -0.372 61.639 62.100 -0.148 0.000 0.960 57 T CB 1.520 70.271 68.868 -0.194 0.000 0.939 57 T HN 0.386 nan 8.240 nan 0.000 0.439 58 T N 0.771 115.151 114.554 -0.291 0.000 2.887 58 T HA 0.775 5.147 4.350 0.037 0.000 0.288 58 T C -1.380 172.981 174.700 -0.566 0.000 1.021 58 T CA -0.785 61.143 62.100 -0.287 0.000 1.000 58 T CB 1.097 69.924 68.868 -0.068 0.000 1.034 58 T HN 0.439 nan 8.240 nan 0.000 0.467 59 Y N -0.025 120.128 120.300 -0.245 0.000 2.512 59 Y HA 0.690 5.262 4.550 0.036 0.000 0.348 59 Y C -0.969 174.722 175.900 -0.348 0.000 0.990 59 Y CA -1.281 56.797 58.100 -0.036 0.000 1.033 59 Y CB 1.999 40.638 38.460 0.299 0.000 1.259 59 Y HN 0.731 nan 8.280 nan 0.000 0.461 60 Y N 0.086 120.647 120.300 0.435 0.000 2.534 60 Y HA 0.690 5.261 4.550 0.035 0.000 0.345 60 Y C -0.069 175.978 175.900 0.244 0.000 1.031 60 Y CA -1.640 56.552 58.100 0.153 0.000 1.022 60 Y CB 1.797 40.310 38.460 0.089 0.000 1.292 60 Y HN 0.756 nan 8.280 nan 0.000 0.459 61 A N 1.350 124.285 122.820 0.191 0.000 2.462 61 A HA 0.127 4.469 4.320 0.037 0.000 0.243 61 A C 0.775 178.463 177.584 0.174 0.000 1.076 61 A CA -0.210 52.001 52.037 0.289 0.000 0.773 61 A CB 0.155 19.251 19.000 0.159 0.000 1.010 61 A HN 0.900 nan 8.150 nan 0.000 0.493 62 D N 1.348 121.846 120.400 0.163 0.000 2.221 62 D HA -0.163 4.499 4.640 0.037 0.000 0.204 62 D C 2.246 178.552 176.300 0.010 0.000 0.982 62 D CA 1.944 55.996 54.000 0.087 0.000 0.857 62 D CB -0.166 40.683 40.800 0.082 0.000 0.934 62 D HN 0.709 nan 8.370 nan 0.000 0.475 63 S N 0.172 115.867 115.700 -0.008 0.000 2.442 63 S HA -0.117 4.375 4.470 0.037 0.000 0.236 63 S C 1.908 176.385 174.600 -0.205 0.000 1.007 63 S CA 1.154 59.309 58.200 -0.076 0.000 0.965 63 S CB -0.255 62.912 63.200 -0.054 0.000 0.773 63 S HN 0.235 nan 8.310 nan 0.000 0.504 64 V N -2.728 117.023 119.914 -0.272 0.000 3.380 64 V HA 0.436 4.578 4.120 0.037 0.000 0.307 64 V C 0.134 176.008 176.094 -0.366 0.000 1.434 64 V CA -0.841 61.117 62.300 -0.571 0.000 1.075 64 V CB -0.657 30.528 31.823 -1.064 0.000 0.954 64 V HN 0.159 nan 8.190 nan 0.000 0.444 65 K N 1.682 121.970 120.400 -0.188 0.000 2.489 65 K HA 0.401 4.743 4.320 0.037 0.000 0.278 65 K C 1.389 177.877 176.600 -0.186 0.000 1.000 65 K CA 0.985 57.169 56.287 -0.172 0.000 1.012 65 K CB 0.486 32.964 32.500 -0.036 0.000 0.903 65 K HN 0.675 nan 8.250 nan 0.000 0.485 66 G N 2.678 111.336 108.800 -0.236 0.000 2.220 66 G HA2 -0.357 3.626 3.960 0.037 0.000 0.269 66 G HA3 -0.357 3.626 3.960 0.037 0.000 0.269 66 G C 0.923 175.755 174.900 -0.114 0.000 0.977 66 G CA 0.762 45.771 45.100 -0.152 0.000 0.634 66 G HN 0.705 nan 8.290 nan 0.000 0.539 67 R N -1.469 118.961 120.500 -0.117 0.000 2.164 67 R HA 0.380 4.742 4.340 0.037 0.000 0.198 67 R C 0.383 176.825 176.300 0.237 0.000 1.028 67 R CA 0.207 56.320 56.100 0.021 0.000 1.083 67 R CB 0.268 30.563 30.300 -0.009 0.000 1.026 67 R HN 0.248 nan 8.270 nan 0.000 0.514 68 F N 1.020 120.857 119.950 -0.189 0.000 2.397 68 F HA 0.413 4.961 4.527 0.034 0.000 0.331 68 F C 0.259 175.940 175.800 -0.197 0.000 1.090 68 F CA -1.048 56.863 58.000 -0.148 0.000 1.065 68 F CB 1.791 40.758 39.000 -0.055 0.000 1.184 68 F HN -0.270 nan 8.300 nan 0.000 0.499 69 T N 4.151 118.782 114.554 0.129 0.000 2.879 69 T HA 0.479 4.851 4.350 0.037 0.000 0.290 69 T C -0.594 174.280 174.700 0.290 0.000 0.993 69 T CA -0.407 61.812 62.100 0.199 0.000 0.975 69 T CB 1.550 70.472 68.868 0.091 0.000 0.981 69 T HN 0.476 nan 8.240 nan 0.000 0.439 70 I N 3.518 124.365 120.570 0.461 0.000 2.428 70 I HA 0.711 4.903 4.170 0.037 0.000 0.296 70 I C -0.049 176.253 176.117 0.307 0.000 0.985 70 I CA 0.104 61.617 61.300 0.356 0.000 1.260 70 I CB 0.864 39.057 38.000 0.323 0.000 1.389 70 I HN 0.837 nan 8.210 nan 0.000 0.484 71 S N 6.786 122.692 115.700 0.343 0.000 2.643 71 S HA 0.718 5.211 4.470 0.037 0.000 0.270 71 S C -1.103 173.747 174.600 0.417 0.000 1.166 71 S CA -1.073 57.317 58.200 0.317 0.000 0.815 71 S CB 2.036 65.387 63.200 0.251 0.000 1.139 71 S HN 0.883 nan 8.310 nan 0.000 0.472 72 R N -0.106 120.622 120.500 0.380 0.000 2.707 72 R HA 0.701 5.063 4.340 0.037 0.000 0.272 72 R C -2.329 174.207 176.300 0.393 0.000 1.011 72 R CA -0.674 55.676 56.100 0.416 0.000 0.893 72 R CB 1.538 32.049 30.300 0.353 0.000 1.233 72 R HN 0.587 nan 8.270 nan 0.000 0.464 73 D N 1.130 121.770 120.400 0.399 0.000 2.446 73 D HA 0.242 4.904 4.640 0.037 0.000 0.251 73 D C -0.224 176.213 176.300 0.227 0.000 1.137 73 D CA -0.588 53.588 54.000 0.293 0.000 0.890 73 D CB 1.116 42.106 40.800 0.316 0.000 1.071 73 D HN 0.520 nan 8.370 nan 0.000 0.528 74 N N 1.010 119.866 118.700 0.259 0.000 2.289 74 N HA -0.163 4.600 4.740 0.037 0.000 0.184 74 N C 1.705 177.293 175.510 0.130 0.000 1.016 74 N CA 1.019 54.239 53.050 0.284 0.000 0.872 74 N CB -0.040 38.594 38.487 0.245 0.000 0.973 74 N HN 0.512 nan 8.380 nan 0.000 0.433 75 S N -0.188 115.566 115.700 0.090 0.000 2.474 75 S HA 0.030 4.522 4.470 0.037 0.000 0.235 75 S C 1.491 176.092 174.600 0.001 0.000 0.997 75 S CA 0.752 58.978 58.200 0.044 0.000 0.949 75 S CB 0.048 63.276 63.200 0.047 0.000 0.766 75 S HN 0.194 nan 8.310 nan 0.000 0.517 76 K N 0.694 121.085 120.400 -0.014 0.000 2.374 76 K HA 0.262 4.604 4.320 0.037 0.000 0.202 76 K C -0.280 176.180 176.600 -0.233 0.000 1.040 76 K CA -0.144 56.098 56.287 -0.076 0.000 1.085 76 K CB 0.025 32.519 32.500 -0.010 0.000 0.873 76 K HN 0.414 nan 8.250 nan 0.000 0.539 77 N N 1.781 120.277 118.700 -0.340 0.000 2.725 77 N HA -0.141 4.621 4.740 0.037 0.000 0.251 77 N C -1.213 173.594 175.510 -1.172 0.000 1.031 77 N CA 0.597 53.103 53.050 -0.906 0.000 0.720 77 N CB -0.654 37.449 38.487 -0.640 0.000 0.930 77 N HN 0.077 nan 8.380 nan 0.000 0.543 78 T N 0.897 114.961 114.554 -0.817 0.000 2.886 78 T HA 0.527 4.899 4.350 0.037 0.000 0.292 78 T C -0.435 174.014 174.700 -0.417 0.000 1.012 78 T CA -0.553 61.181 62.100 -0.609 0.000 0.982 78 T CB 2.473 71.059 68.868 -0.471 0.000 1.018 78 T HN 0.178 nan 8.240 nan 0.000 0.451 79 L N 3.513 124.547 121.223 -0.315 0.000 2.325 79 L HA 0.723 5.085 4.340 0.037 0.000 0.278 79 L C -1.685 175.107 176.870 -0.130 0.000 1.023 79 L CA -0.483 54.342 54.840 -0.026 0.000 0.811 79 L CB 0.776 42.886 42.059 0.086 0.000 1.249 79 L HN 0.640 nan 8.230 nan 0.000 0.431 80 Y N 4.273 124.838 120.300 0.442 0.000 2.536 80 Y HA 0.636 5.208 4.550 0.036 0.000 0.347 80 Y C -0.690 175.394 175.900 0.306 0.000 1.000 80 Y CA -0.938 57.375 58.100 0.356 0.000 1.051 80 Y CB 1.948 40.505 38.460 0.162 0.000 1.259 80 Y HN 0.363 nan 8.280 nan 0.000 0.468 81 L N 3.157 124.395 121.223 0.025 0.000 2.457 81 L HA 0.377 4.739 4.340 0.037 0.000 0.266 81 L C -1.349 175.301 176.870 -0.367 0.000 0.979 81 L CA -0.686 53.914 54.840 -0.399 0.000 0.857 81 L CB 1.641 42.891 42.059 -1.348 0.000 1.213 81 L HN 0.735 nan 8.230 nan 0.000 0.418 82 Q N 5.066 124.741 119.800 -0.210 0.000 2.349 82 Q HA 0.412 4.774 4.340 0.037 0.000 0.254 82 Q C -1.088 174.705 176.000 -0.346 0.000 0.980 82 Q CA 0.323 55.991 55.803 -0.226 0.000 0.924 82 Q CB 0.991 29.666 28.738 -0.104 0.000 1.209 82 Q HN 0.591 nan 8.270 nan 0.000 0.445 83 M N 4.205 123.505 119.600 -0.501 0.000 2.066 83 M HA 0.429 4.931 4.480 0.037 0.000 0.340 83 M C -0.733 175.420 176.300 -0.246 0.000 1.053 83 M CA -0.638 54.256 55.300 -0.676 0.000 0.983 83 M CB 1.034 32.952 32.600 -1.137 0.000 1.520 83 M HN 0.457 nan 8.290 nan 0.000 0.428 84 N N 0.586 119.264 118.700 -0.036 0.000 2.459 84 N HA 0.406 5.168 4.740 0.037 0.000 0.288 84 N C -0.093 175.462 175.510 0.074 0.000 1.186 84 N CA -0.396 52.656 53.050 0.004 0.000 0.917 84 N CB 1.656 40.143 38.487 0.000 0.000 1.219 84 N HN 0.636 nan 8.380 nan 0.000 0.525 85 S N -0.465 115.255 115.700 0.034 0.000 3.614 85 S HA -0.182 4.310 4.470 0.037 0.000 0.360 85 S C 0.300 174.941 174.600 0.068 0.000 1.023 85 S CA 0.161 58.383 58.200 0.038 0.000 1.114 85 S CB -1.678 61.539 63.200 0.028 0.000 0.907 85 S HN 0.404 nan 8.310 nan 0.000 0.470 86 L N 0.349 121.614 121.223 0.069 0.000 2.499 86 L HA 0.232 4.594 4.340 0.037 0.000 0.281 86 L C 0.985 177.895 176.870 0.068 0.000 1.234 86 L CA 0.660 55.558 54.840 0.097 0.000 0.839 86 L CB 0.309 42.393 42.059 0.041 0.000 1.104 86 L HN 0.314 nan 8.230 nan 0.000 0.500 87 R N -0.169 120.381 120.500 0.083 0.000 2.795 87 R HA 0.285 4.647 4.340 0.037 0.000 0.275 87 R C 0.734 177.071 176.300 0.061 0.000 0.981 87 R CA -0.613 55.520 56.100 0.055 0.000 0.917 87 R CB 1.676 32.001 30.300 0.040 0.000 1.202 87 R HN 0.528 nan 8.270 nan 0.000 0.469 88 T N 0.964 115.545 114.554 0.044 0.000 2.737 88 T HA -0.166 4.206 4.350 0.037 0.000 0.269 88 T C 0.757 175.492 174.700 0.057 0.000 1.040 88 T CA 1.767 63.894 62.100 0.045 0.000 1.142 88 T CB -0.092 68.795 68.868 0.032 0.000 0.861 88 T HN 0.549 nan 8.240 nan 0.000 0.456 89 E N 1.159 121.391 120.200 0.054 0.000 2.478 89 E HA -0.023 4.350 4.350 0.037 0.000 0.198 89 E C 1.494 178.146 176.600 0.088 0.000 1.046 89 E CA 0.465 56.898 56.400 0.056 0.000 0.870 89 E CB -0.125 29.596 29.700 0.036 0.000 0.818 89 E HN 0.426 nan 8.360 nan 0.000 0.527 90 D N 0.450 120.927 120.400 0.128 0.000 2.355 90 D HA -0.022 4.640 4.640 0.037 0.000 0.218 90 D C -0.021 176.438 176.300 0.265 0.000 1.004 90 D CA 0.443 54.585 54.000 0.237 0.000 0.880 90 D CB -0.026 40.964 40.800 0.317 0.000 0.911 90 D HN 0.053 nan 8.370 nan 0.000 0.528 91 T N 1.552 116.204 114.554 0.164 0.000 2.831 91 T HA 0.366 4.738 4.350 0.037 0.000 0.291 91 T C 0.225 175.014 174.700 0.147 0.000 0.981 91 T CA 0.151 62.341 62.100 0.149 0.000 1.174 91 T CB 0.676 69.597 68.868 0.088 0.000 0.929 91 T HN 0.156 nan 8.240 nan 0.000 0.532 92 A N 3.137 126.070 122.820 0.189 0.000 2.549 92 A HA 0.561 4.903 4.320 0.037 0.000 0.291 92 A C -0.921 176.729 177.584 0.110 0.000 1.034 92 A CA -0.858 51.225 52.037 0.076 0.000 0.655 92 A CB 0.796 19.712 19.000 -0.140 0.000 1.299 92 A HN 0.568 nan 8.150 nan 0.000 0.427 93 V N 1.424 121.337 119.914 -0.003 0.000 2.530 93 V HA 0.355 4.498 4.120 0.037 0.000 0.282 93 V C -0.836 175.086 176.094 -0.286 0.000 1.048 93 V CA 0.198 62.432 62.300 -0.110 0.000 0.997 93 V CB 0.338 32.035 31.823 -0.210 0.000 0.987 93 V HN 0.650 nan 8.190 nan 0.000 0.477 94 Y N 4.364 124.506 120.300 -0.264 0.000 2.330 94 Y HA 0.596 5.165 4.550 0.031 0.000 0.336 94 Y C -0.314 175.531 175.900 -0.091 0.000 1.036 94 Y CA -0.645 57.416 58.100 -0.064 0.000 1.125 94 Y CB 1.307 39.765 38.460 -0.004 0.000 1.194 94 Y HN 0.533 nan 8.280 nan 0.000 0.469 95 Y N 1.332 121.869 120.300 0.394 0.000 2.393 95 Y HA 0.428 4.996 4.550 0.030 0.000 0.341 95 Y C -0.059 175.926 175.900 0.143 0.000 0.988 95 Y CA -1.164 57.099 58.100 0.272 0.000 1.078 95 Y CB 1.352 39.908 38.460 0.160 0.000 1.203 95 Y HN 0.606 nan 8.280 nan 0.000 0.453 96 c N 3.343 121.950 118.600 0.012 0.000 2.527 96 c HA 0.877 5.470 4.570 0.037 0.000 0.396 96 c C 0.132 174.109 174.090 -0.188 0.000 1.289 96 c CA -0.197 55.859 56.329 -0.455 0.000 2.047 96 c CB -1.468 40.742 42.510 -0.500 0.000 2.568 96 c HN 0.865 nan 8.230 nan 0.000 0.573 97 A N 5.860 128.509 122.820 -0.285 0.000 2.422 97 A HA 0.661 5.003 4.320 0.037 0.000 0.302 97 A C -0.946 176.525 177.584 -0.188 0.000 1.041 97 A CA -0.600 51.270 52.037 -0.279 0.000 0.708 97 A CB 0.922 19.441 19.000 -0.802 0.000 1.257 97 A HN 0.906 nan 8.150 nan 0.000 0.414 98 K N 3.295 123.620 120.400 -0.124 0.000 2.234 98 K HA 0.533 4.875 4.320 0.037 0.000 0.277 98 K C -2.743 173.827 176.600 -0.051 0.000 1.038 98 K CA -1.913 54.277 56.287 -0.162 0.000 0.888 98 K CB 1.144 33.355 32.500 -0.482 0.000 1.091 98 K HN 0.383 nan 8.250 nan 0.000 0.467 99 P HA -0.048 nan 4.420 nan 0.000 0.274 99 P C 0.199 177.580 177.300 0.135 0.000 1.237 99 P CA -0.415 62.774 63.100 0.148 0.000 0.793 99 P CB 0.442 32.218 31.700 0.126 0.000 0.977 100 W N 1.348 122.606 121.300 -0.069 0.000 2.381 100 W HA -0.086 4.595 4.660 0.036 0.000 0.301 100 W C -0.464 175.888 176.519 -0.279 0.000 1.205 100 W CA 0.981 58.187 57.345 -0.231 0.000 1.285 100 W CB -0.123 29.096 29.460 -0.402 0.000 1.133 100 W HN 0.244 nan 8.180 nan 0.000 0.521 101 Y N 0.870 121.118 120.300 -0.088 0.000 2.330 101 Y HA 0.244 4.817 4.550 0.037 0.000 0.336 101 Y C -1.422 174.187 175.900 -0.486 0.000 1.036 101 Y CA -2.952 54.888 58.100 -0.434 0.000 1.125 101 Y CB 0.382 38.389 38.460 -0.755 0.000 1.194 101 Y HN -0.201 nan 8.280 nan 0.000 0.469 102 P HA -0.186 nan 4.420 nan 0.000 0.221 102 P C 0.706 177.906 177.300 -0.168 0.000 1.145 102 P CA 1.485 64.326 63.100 -0.432 0.000 0.795 102 P CB -0.090 31.234 31.700 -0.626 0.000 0.775 103 F N -3.976 115.966 119.950 -0.012 0.000 2.727 103 F HA 0.380 4.930 4.527 0.038 0.000 0.302 103 F C 0.770 176.574 175.800 0.006 0.000 1.097 103 F CA -0.578 57.413 58.000 -0.015 0.000 1.330 103 F CB -1.121 37.860 39.000 -0.032 0.000 1.084 103 F HN -0.293 nan 8.300 nan 0.000 0.578 104 M N 1.744 121.224 119.600 -0.201 0.000 2.108 104 M HA 0.451 4.953 4.480 0.037 0.000 0.347 104 M C 0.558 176.848 176.300 -0.017 0.000 1.326 104 M CA -0.124 55.128 55.300 -0.080 0.000 1.126 104 M CB 1.351 33.877 32.600 -0.123 0.000 1.606 104 M HN 0.333 nan 8.290 nan 0.000 0.462 105 A N 1.875 124.649 122.820 -0.077 0.000 2.551 105 A HA 0.269 4.611 4.320 0.037 0.000 0.252 105 A C 0.633 178.139 177.584 -0.131 0.000 1.199 105 A CA -0.178 51.840 52.037 -0.032 0.000 0.972 105 A CB 0.369 19.402 19.000 0.056 0.000 1.153 105 A HN 0.706 nan 8.150 nan 0.000 0.559 106 S N -0.380 115.084 115.700 -0.393 0.000 2.767 106 S HA 0.539 5.031 4.470 0.037 0.000 0.300 106 S C 0.015 173.969 174.600 -1.077 0.000 1.123 106 S CA -0.749 57.035 58.200 -0.694 0.000 0.992 106 S CB 0.826 63.605 63.200 -0.702 0.000 1.138 106 S HN 0.321 nan 8.310 nan 0.000 0.550 107 K N -0.261 119.014 120.400 -1.875 0.000 2.524 107 K HA 0.293 4.635 4.320 0.037 0.000 0.279 107 K C 1.273 177.470 176.600 -0.671 0.000 0.993 107 K CA 1.231 56.587 56.287 -1.551 0.000 1.030 107 K CB -0.562 31.334 32.500 -1.008 0.000 0.891 107 K HN 1.186 nan 8.250 nan 0.000 0.488 108 G N 2.101 110.637 108.800 -0.440 0.000 2.258 108 G HA2 -0.265 3.717 3.960 0.037 0.000 0.233 108 G HA3 -0.265 3.717 3.960 0.037 0.000 0.233 108 G C -0.083 174.679 174.900 -0.231 0.000 1.006 108 G CA 0.170 45.099 45.100 -0.285 0.000 0.620 108 G HN 0.666 nan 8.290 nan 0.000 0.511 109 S N 1.403 116.992 115.700 -0.185 0.000 2.702 109 S HA 0.231 4.723 4.470 0.037 0.000 0.314 109 S C 0.566 175.145 174.600 -0.034 0.000 1.244 109 S CA 0.641 58.811 58.200 -0.049 0.000 1.058 109 S CB 0.989 64.212 63.200 0.038 0.000 0.783 109 S HN 0.621 nan 8.310 nan 0.000 0.503 110 E N 3.080 123.279 120.200 -0.002 0.000 2.415 110 E HA 0.001 4.373 4.350 0.037 0.000 0.260 110 E C -0.675 176.026 176.600 0.169 0.000 1.016 110 E CA -0.302 56.076 56.400 -0.036 0.000 0.924 110 E CB 0.234 29.932 29.700 -0.003 0.000 0.961 110 E HN 0.328 nan 8.360 nan 0.000 0.459 111 F N 3.426 123.359 119.950 -0.030 0.000 2.450 111 F HA 0.063 4.610 4.527 0.034 0.000 0.339 111 F C 1.274 177.142 175.800 0.112 0.000 1.146 111 F CA -0.661 57.364 58.000 0.043 0.000 1.267 111 F CB 0.661 39.636 39.000 -0.043 0.000 1.178 111 F HN 0.612 nan 8.300 nan 0.000 0.585 112 D N -0.076 120.547 120.400 0.371 0.000 2.995 112 D HA 0.056 4.718 4.640 0.037 0.000 0.289 112 D C -0.773 175.502 176.300 -0.042 0.000 1.116 112 D CA 0.959 55.090 54.000 0.218 0.000 0.994 112 D CB 0.195 41.179 40.800 0.308 0.000 1.209 112 D HN 0.324 nan 8.370 nan 0.000 0.458 113 Y N -1.472 118.886 120.300 0.097 0.000 2.581 113 Y HA 0.518 5.089 4.550 0.035 0.000 0.345 113 Y C -0.939 175.029 175.900 0.114 0.000 1.036 113 Y CA -1.146 56.895 58.100 -0.099 0.000 1.042 113 Y CB 1.771 40.076 38.460 -0.259 0.000 1.289 113 Y HN 0.061 nan 8.280 nan 0.000 0.471 114 W N -0.404 120.906 121.300 0.015 0.000 3.137 114 W HA 0.809 5.485 4.660 0.028 0.000 0.324 114 W C -0.670 175.872 176.519 0.038 0.000 1.253 114 W CA -1.698 55.606 57.345 -0.068 0.000 1.183 114 W CB 0.542 29.890 29.460 -0.187 0.000 1.424 114 W HN 0.752 nan 8.180 nan 0.000 0.566 115 G N 0.221 109.153 108.800 0.220 0.000 2.543 115 G HA2 0.341 4.323 3.960 0.037 0.000 0.290 115 G HA3 0.341 4.323 3.960 0.037 0.000 0.290 115 G C 0.371 175.458 174.900 0.312 0.000 1.310 115 G CA -0.257 44.940 45.100 0.161 0.000 1.025 115 G HN 0.819 nan 8.290 nan 0.000 0.502 116 Q N -1.207 118.723 119.800 0.217 0.000 2.435 116 Q HA 0.355 4.717 4.340 0.037 0.000 0.207 116 Q C 1.055 177.224 176.000 0.281 0.000 0.956 116 Q CA 0.511 56.472 55.803 0.264 0.000 0.917 116 Q CB -0.077 28.744 28.738 0.140 0.000 0.997 116 Q HN 1.413 nan 8.270 nan 0.000 0.497 117 G N -0.082 108.821 108.800 0.172 0.000 2.746 117 G HA2 -0.155 3.827 3.960 0.037 0.000 0.685 117 G HA3 -0.155 3.827 3.960 0.037 0.000 0.685 117 G C -0.878 173.979 174.900 -0.071 0.000 1.350 117 G CA -0.272 44.750 45.100 -0.130 0.000 0.837 117 G HN 0.302 nan 8.290 nan 0.000 0.564 118 T N 0.218 114.728 114.554 -0.073 0.000 2.886 118 T HA 0.590 4.962 4.350 0.037 0.000 0.292 118 T C -0.076 174.626 174.700 0.004 0.000 1.012 118 T CA -0.541 61.556 62.100 -0.006 0.000 0.982 118 T CB 1.110 69.997 68.868 0.032 0.000 1.018 118 T HN 1.026 nan 8.240 nan 0.000 0.451 119 L N 5.778 127.005 121.223 0.007 0.000 2.290 119 L HA 0.653 5.015 4.340 0.037 0.000 0.284 119 L C -0.946 175.942 176.870 0.030 0.000 1.078 119 L CA -0.470 54.390 54.840 0.033 0.000 0.815 119 L CB 0.978 43.052 42.059 0.024 0.000 1.162 119 L HN 0.456 nan 8.230 nan 0.000 0.435 120 V N 4.016 123.977 119.914 0.078 0.000 2.409 120 V HA 0.386 4.528 4.120 0.037 0.000 0.291 120 V C -0.062 176.067 176.094 0.059 0.000 1.020 120 V CA -0.453 61.856 62.300 0.015 0.000 0.848 120 V CB 1.947 33.716 31.823 -0.089 0.000 0.990 120 V HN 0.792 nan 8.190 nan 0.000 0.430 121 T N 4.460 119.027 114.554 0.022 0.000 2.792 121 T HA 0.547 4.919 4.350 0.037 0.000 0.280 121 T C -0.413 174.298 174.700 0.019 0.000 0.990 121 T CA -0.400 61.719 62.100 0.032 0.000 0.960 121 T CB 1.634 70.516 68.868 0.024 0.000 0.939 121 T HN 0.312 nan 8.240 nan 0.000 0.439 122 V N 4.136 124.070 119.914 0.033 0.000 2.304 122 V HA 0.623 4.765 4.120 0.037 0.000 0.278 122 V C -0.159 175.950 176.094 0.025 0.000 1.018 122 V CA -0.706 61.609 62.300 0.025 0.000 0.814 122 V CB 0.679 32.525 31.823 0.040 0.000 1.021 122 V HN 1.041 nan 8.190 nan 0.000 0.440 123 S N 2.418 118.127 115.700 0.015 0.000 2.575 123 S HA 0.635 5.127 4.470 0.037 0.000 0.278 123 S C -0.124 174.481 174.600 0.009 0.000 1.139 123 S CA -0.671 57.537 58.200 0.014 0.000 0.954 123 S CB 1.762 64.970 63.200 0.015 0.000 1.054 123 S HN 0.493 nan 8.310 nan 0.000 0.483 124 S N 0.000 115.705 115.700 0.009 0.000 2.498 124 S HA 0.000 4.492 4.470 0.037 0.000 0.327 124 S CA 0.000 58.203 58.200 0.006 0.000 1.107 124 S CB 0.000 63.204 63.200 0.006 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517