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_I 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 0.000 176.500 176.600 -0.167 0.000 1.382 1 E CA 0.000 56.341 56.400 -0.099 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 2 V N 2.590 122.297 119.914 -0.346 0.000 2.529 2 V HA 0.123 4.244 4.120 0.001 0.000 0.292 2 V C -0.046 175.820 176.094 -0.381 0.000 1.028 2 V CA 0.745 62.761 62.300 -0.473 0.000 1.074 2 V CB 0.859 31.961 31.823 -1.202 0.000 0.958 2 V HN 0.252 nan 8.190 nan 0.000 0.481 3 Q N 4.557 124.258 119.800 -0.164 0.000 2.347 3 Q HA 0.649 4.990 4.340 0.001 0.000 0.271 3 Q C -1.476 174.499 176.000 -0.042 0.000 1.064 3 Q CA -0.721 55.017 55.803 -0.108 0.000 0.800 3 Q CB 2.759 31.448 28.738 -0.083 0.000 1.304 3 Q HN 0.624 nan 8.270 nan 0.000 0.438 4 L N 3.879 125.080 121.223 -0.036 0.000 2.376 4 L HA 0.547 4.888 4.340 0.001 0.000 0.275 4 L C -1.043 175.821 176.870 -0.011 0.000 0.987 4 L CA -0.509 54.322 54.840 -0.014 0.000 0.828 4 L CB 1.460 43.521 42.059 0.003 0.000 1.249 4 L HN 0.397 nan 8.230 nan 0.000 0.409 5 L N 3.242 124.450 121.223 -0.024 0.000 2.345 5 L HA 0.453 4.794 4.340 0.001 0.000 0.274 5 L C -0.426 176.459 176.870 0.024 0.000 0.999 5 L CA -0.670 54.169 54.840 -0.001 0.000 0.849 5 L CB 1.626 43.674 42.059 -0.019 0.000 1.220 5 L HN 0.533 nan 8.230 nan 0.000 0.422 6 E N 2.004 122.246 120.200 0.070 0.000 2.343 6 E HA 0.582 4.932 4.350 0.001 0.000 0.269 6 E C -0.244 176.413 176.600 0.094 0.000 1.047 6 E CA -0.173 56.309 56.400 0.136 0.000 0.874 6 E CB 1.531 31.356 29.700 0.209 0.000 1.033 6 E HN 0.611 nan 8.360 nan 0.000 0.409 7 S N -0.174 115.587 115.700 0.102 0.000 2.643 7 S HA 0.738 5.208 4.470 0.001 0.000 0.270 7 S C 0.505 175.125 174.600 0.033 0.000 1.166 7 S CA -0.469 57.763 58.200 0.052 0.000 0.815 7 S CB 1.531 64.753 63.200 0.037 0.000 1.139 7 S HN 0.967 nan 8.310 nan 0.000 0.472 8 G N -0.571 108.227 108.800 -0.002 0.000 2.184 8 G HA2 0.091 4.051 3.960 0.001 0.000 0.206 8 G HA3 0.091 4.051 3.960 0.001 0.000 0.206 8 G C 0.619 175.472 174.900 -0.078 0.000 0.995 8 G CA 0.043 45.120 45.100 -0.038 0.000 0.651 8 G HN 1.551 nan 8.290 nan 0.000 0.511 9 G N -0.170 108.593 108.800 -0.062 0.000 2.594 9 G HA2 0.714 4.674 3.960 0.001 0.000 0.243 9 G HA3 0.714 4.674 3.960 0.001 0.000 0.243 9 G C 0.575 175.444 174.900 -0.053 0.000 1.229 9 G CA 0.809 45.867 45.100 -0.071 0.000 0.843 9 G HN 1.564 nan 8.290 nan 0.000 0.578 10 G N -0.820 107.948 108.800 -0.053 0.000 2.428 10 G HA2 0.461 4.421 3.960 0.001 0.000 0.305 10 G HA3 0.461 4.421 3.960 0.001 0.000 0.305 10 G C -1.776 173.106 174.900 -0.030 0.000 1.260 10 G CA -0.758 44.320 45.100 -0.037 0.000 0.853 10 G HN 0.980 nan 8.290 nan 0.000 0.480 11 L N 0.408 121.616 121.223 -0.024 0.000 2.356 11 L HA 0.854 5.194 4.340 0.001 0.000 0.277 11 L C -0.882 175.976 176.870 -0.020 0.000 0.996 11 L CA -0.798 54.033 54.840 -0.015 0.000 0.822 11 L CB 1.753 43.808 42.059 -0.006 0.000 1.256 11 L HN 0.465 nan 8.230 nan 0.000 0.413 12 V N 3.417 123.320 119.914 -0.018 0.000 3.130 12 V HA 0.415 4.536 4.120 0.001 0.000 0.310 12 V C -0.789 175.299 176.094 -0.009 0.000 1.158 12 V CA -0.694 61.593 62.300 -0.021 0.000 1.029 12 V CB 2.545 34.346 31.823 -0.037 0.000 1.057 12 V HN 0.752 nan 8.190 nan 0.000 0.436 13 Q N 2.022 121.816 119.800 -0.009 0.000 2.260 13 Q HA 0.389 4.730 4.340 0.001 0.000 0.242 13 Q C -2.534 173.467 176.000 0.002 0.000 0.932 13 Q CA -1.751 54.050 55.803 -0.002 0.000 0.891 13 Q CB 0.780 29.516 28.738 -0.004 0.000 1.222 13 Q HN 0.416 nan 8.270 nan 0.000 0.453 14 P HA -0.091 nan 4.420 nan 0.000 0.261 14 P C 0.439 177.743 177.300 0.008 0.000 1.183 14 P CA 1.384 64.491 63.100 0.012 0.000 0.761 14 P CB 0.253 31.960 31.700 0.012 0.000 0.785 15 G N 1.985 110.791 108.800 0.011 0.000 2.195 15 G HA2 -0.170 3.791 3.960 0.001 0.000 0.246 15 G HA3 -0.170 3.791 3.960 0.001 0.000 0.246 15 G C 0.673 175.572 174.900 -0.002 0.000 0.984 15 G CA -0.113 44.990 45.100 0.006 0.000 0.633 15 G HN 0.864 nan 8.290 nan 0.000 0.525 16 G N -0.221 108.576 108.800 -0.006 0.000 2.516 16 G HA2 0.727 4.687 3.960 0.001 0.000 0.276 16 G HA3 0.727 4.687 3.960 0.001 0.000 0.276 16 G C 0.311 175.191 174.900 -0.033 0.000 1.390 16 G CA 1.015 46.102 45.100 -0.021 0.000 1.050 16 G HN 1.878 nan 8.290 nan 0.000 0.519 17 S N -1.913 113.753 115.700 -0.058 0.000 2.547 17 S HA 0.713 5.183 4.470 0.001 0.000 0.270 17 S C -1.258 173.267 174.600 -0.125 0.000 1.150 17 S CA -0.856 57.288 58.200 -0.093 0.000 0.850 17 S CB 1.646 64.797 63.200 -0.081 0.000 1.118 17 S HN 0.621 nan 8.310 nan 0.000 0.461 18 L N 1.060 122.169 121.223 -0.190 0.000 2.466 18 L HA 0.648 4.989 4.340 0.001 0.000 0.258 18 L C -0.719 175.997 176.870 -0.257 0.000 0.973 18 L CA -0.819 53.895 54.840 -0.209 0.000 0.826 18 L CB 2.375 44.284 42.059 -0.250 0.000 1.372 18 L HN 0.671 nan 8.230 nan 0.000 0.409 19 R N 2.857 123.239 120.500 -0.197 0.000 2.310 19 R HA 0.594 4.934 4.340 0.001 0.000 0.324 19 R C -1.259 174.947 176.300 -0.156 0.000 0.955 19 R CA -0.562 55.431 56.100 -0.179 0.000 0.830 19 R CB 1.084 31.319 30.300 -0.108 0.000 1.154 19 R HN 0.552 nan 8.270 nan 0.000 0.458 20 L N 2.329 123.403 121.223 -0.249 0.000 2.357 20 L HA 0.452 4.793 4.340 0.001 0.000 0.273 20 L C 0.649 177.562 176.870 0.072 0.000 1.080 20 L CA -0.522 54.195 54.840 -0.205 0.000 0.803 20 L CB 1.686 43.410 42.059 -0.559 0.000 1.174 20 L HN 0.653 nan 8.230 nan 0.000 0.443 21 S N 0.550 116.367 115.700 0.195 0.000 2.632 21 S HA 0.627 5.098 4.470 0.001 0.000 0.289 21 S C -0.996 173.764 174.600 0.266 0.000 1.115 21 S CA -0.828 57.517 58.200 0.242 0.000 0.889 21 S CB 2.042 65.337 63.200 0.159 0.000 1.116 21 S HN 0.739 nan 8.310 nan 0.000 0.486 22 c N 2.247 120.892 118.600 0.075 0.000 2.442 22 c HA 0.814 5.385 4.570 0.001 0.000 0.335 22 c C 0.091 174.078 174.090 -0.172 0.000 1.134 22 c CA -0.035 56.272 56.329 -0.038 0.000 1.344 22 c CB -0.363 42.018 42.510 -0.215 0.000 1.956 22 c HN 1.226 nan 8.230 nan 0.000 0.438 23 A N 4.798 127.529 122.820 -0.148 0.000 2.276 23 A HA 0.780 5.100 4.320 0.001 0.000 0.300 23 A C 0.324 177.774 177.584 -0.222 0.000 1.235 23 A CA 0.223 52.128 52.037 -0.219 0.000 0.867 23 A CB 0.449 19.359 19.000 -0.149 0.000 1.137 23 A HN 1.801 nan 8.150 nan 0.000 0.527 24 A N 2.611 125.211 122.820 -0.368 0.000 2.325 24 A HA 0.886 5.206 4.320 0.001 0.000 0.333 24 A C 0.251 177.637 177.584 -0.330 0.000 1.155 24 A CA 0.134 52.001 52.037 -0.285 0.000 0.814 24 A CB 0.814 19.610 19.000 -0.340 0.000 1.206 24 A HN 2.049 nan 8.150 nan 0.000 0.482 25 S N -0.642 114.939 115.700 -0.200 0.000 2.588 25 S HA 0.705 5.176 4.470 0.001 0.000 0.269 25 S C 0.287 174.840 174.600 -0.078 0.000 1.157 25 S CA 0.102 58.178 58.200 -0.206 0.000 0.824 25 S CB 1.008 64.119 63.200 -0.148 0.000 1.126 25 S HN 2.623 nan 8.310 nan 0.000 0.464 26 G N 0.115 108.864 108.800 -0.085 0.000 2.175 26 G HA2 -0.057 3.903 3.960 0.001 0.000 0.244 26 G HA3 -0.057 3.903 3.960 0.001 0.000 0.244 26 G C -0.210 174.761 174.900 0.119 0.000 0.982 26 G CA 0.506 45.605 45.100 -0.003 0.000 0.641 26 G HN 1.992 nan 8.290 nan 0.000 0.527 27 F N -2.507 117.373 119.950 -0.117 0.000 2.779 27 F HA 0.717 5.245 4.527 0.000 0.000 0.316 27 F C -0.064 175.737 175.800 0.002 0.000 1.164 27 F CA -0.808 57.135 58.000 -0.095 0.000 0.924 27 F CB 0.594 39.459 39.000 -0.225 0.000 1.348 27 F HN -0.044 nan 8.300 nan 0.000 0.467 28 T N 3.048 117.680 114.554 0.130 0.000 3.455 28 T HA 0.092 4.442 4.350 0.001 0.000 0.286 28 T C 0.685 175.462 174.700 0.128 0.000 1.157 28 T CA -0.038 62.116 62.100 0.090 0.000 1.090 28 T CB -0.636 68.336 68.868 0.173 0.000 1.112 28 T HN 0.571 nan 8.240 nan 0.000 0.779 29 F N 3.666 123.373 119.950 -0.405 0.000 2.063 29 F HA -0.251 4.276 4.527 0.000 0.000 0.298 29 F C 2.416 178.232 175.800 0.028 0.000 1.109 29 F CA 1.973 59.768 58.000 -0.342 0.000 1.212 29 F CB 0.047 38.787 39.000 -0.433 0.000 0.973 29 F HN 0.549 nan 8.300 nan 0.000 0.480 30 E N 0.230 120.458 120.200 0.046 0.000 2.463 30 E HA -0.220 4.131 4.350 0.001 0.000 0.201 30 E C 1.448 178.037 176.600 -0.018 0.000 1.045 30 E CA 1.488 57.875 56.400 -0.023 0.000 0.872 30 E CB -0.761 28.977 29.700 0.064 0.000 0.797 30 E HN 0.663 nan 8.360 nan 0.000 0.538 31 E N -0.610 119.626 120.200 0.059 0.000 2.447 31 E HA 0.068 4.418 4.350 0.001 0.000 0.195 31 E C -0.484 176.049 176.600 -0.112 0.000 1.028 31 E CA 0.002 56.401 56.400 -0.001 0.000 0.876 31 E CB 0.260 29.967 29.700 0.012 0.000 0.885 31 E HN 0.206 nan 8.360 nan 0.000 0.500 32 Y N 0.423 120.695 120.300 -0.046 0.000 2.377 32 Y HA 0.447 4.998 4.550 0.000 0.000 0.339 32 Y C 0.328 176.157 175.900 -0.118 0.000 1.011 32 Y CA -1.148 56.929 58.100 -0.037 0.000 1.093 32 Y CB 1.279 39.778 38.460 0.065 0.000 1.201 32 Y HN -0.129 nan 8.280 nan 0.000 0.455 33 A N 4.569 127.417 122.820 0.047 0.000 2.507 33 A HA 0.463 4.784 4.320 0.001 0.000 0.235 33 A C -0.227 177.383 177.584 0.043 0.000 1.070 33 A CA 0.083 52.137 52.037 0.028 0.000 0.768 33 A CB 0.107 19.133 19.000 0.044 0.000 1.011 33 A HN 0.679 nan 8.150 nan 0.000 0.502 34 M N 0.595 120.203 119.600 0.013 0.000 2.593 34 M HA 0.574 5.055 4.480 0.001 0.000 0.290 34 M C -1.082 175.220 176.300 0.003 0.000 1.244 34 M CA -0.167 55.124 55.300 -0.016 0.000 0.857 34 M CB 1.542 34.107 32.600 -0.058 0.000 1.738 34 M HN 0.573 nan 8.290 nan 0.000 0.461 35 L N -0.125 121.050 121.223 -0.080 0.000 2.371 35 L HA 0.633 4.973 4.340 0.001 0.000 0.262 35 L C -1.638 175.125 176.870 -0.178 0.000 1.006 35 L CA -0.628 54.219 54.840 0.013 0.000 0.818 35 L CB 2.348 44.503 42.059 0.159 0.000 1.354 35 L HN 0.642 nan 8.230 nan 0.000 0.415 36 W N 1.809 123.127 121.300 0.031 0.000 2.573 36 W HA 0.703 5.363 4.660 0.001 0.000 0.326 36 W C -0.385 176.134 176.519 0.001 0.000 1.049 36 W CA -0.638 56.736 57.345 0.049 0.000 1.220 36 W CB 2.066 31.581 29.460 0.092 0.000 1.373 36 W HN 0.279 nan 8.180 nan 0.000 0.507 37 V N 1.084 121.215 119.914 0.362 0.000 3.141 37 V HA 0.849 4.969 4.120 0.001 0.000 0.312 37 V C -0.625 175.625 176.094 0.260 0.000 1.157 37 V CA -1.488 60.976 62.300 0.273 0.000 1.041 37 V CB 2.041 34.059 31.823 0.324 0.000 1.071 37 V HN 0.725 nan 8.190 nan 0.000 0.441 38 R N 1.234 121.792 120.500 0.096 0.000 2.799 38 R HA 0.754 5.095 4.340 0.001 0.000 0.270 38 R C -1.442 174.887 176.300 0.049 0.000 1.010 38 R CA -0.848 55.199 56.100 -0.088 0.000 0.916 38 R CB 2.165 32.009 30.300 -0.759 0.000 1.228 38 R HN 0.840 nan 8.270 nan 0.000 0.469 39 Q N 1.473 121.323 119.800 0.083 0.000 2.295 39 Q HA 0.494 4.834 4.340 0.001 0.000 0.259 39 Q C -1.391 174.642 176.000 0.055 0.000 0.966 39 Q CA -0.517 55.349 55.803 0.104 0.000 0.763 39 Q CB 2.207 31.072 28.738 0.211 0.000 1.283 39 Q HN 0.831 nan 8.270 nan 0.000 0.445 40 A N 4.718 127.554 122.820 0.026 0.000 2.425 40 A HA 0.480 4.801 4.320 0.001 0.000 0.242 40 A C -2.266 175.347 177.584 0.048 0.000 1.077 40 A CA -1.056 51.001 52.037 0.034 0.000 0.781 40 A CB -0.213 18.805 19.000 0.030 0.000 1.020 40 A HN 0.604 nan 8.150 nan 0.000 0.494 41 P HA 0.146 nan 4.420 nan 0.000 0.258 41 P C 0.946 178.270 177.300 0.040 0.000 1.172 41 P CA 2.175 65.304 63.100 0.048 0.000 0.762 41 P CB 0.229 31.954 31.700 0.043 0.000 0.764 42 G N 1.623 110.447 108.800 0.041 0.000 2.168 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.257 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.257 42 G C 0.414 175.329 174.900 0.026 0.000 0.997 42 G CA 0.260 45.379 45.100 0.032 0.000 0.708 42 G HN 0.467 nan 8.290 nan 0.000 0.520 43 K N -0.604 119.814 120.400 0.029 0.000 2.209 43 K HA 0.832 5.152 4.320 0.001 0.000 0.252 43 K C 0.886 177.497 176.600 0.018 0.000 1.062 43 K CA 0.063 56.363 56.287 0.021 0.000 1.003 43 K CB 0.254 32.767 32.500 0.022 0.000 1.495 43 K HN 0.477 nan 8.250 nan 0.000 0.641 44 G N -0.030 108.776 108.800 0.011 0.000 3.108 44 G HA2 0.501 4.461 3.960 0.001 0.000 0.268 44 G HA3 0.501 4.461 3.960 0.001 0.000 0.268 44 G C -1.236 173.664 174.900 0.000 0.000 1.361 44 G CA -0.756 44.341 45.100 -0.004 0.000 1.047 44 G HN 0.365 nan 8.290 nan 0.000 0.540 45 L N 0.088 121.296 121.223 -0.025 0.000 2.410 45 L HA 0.524 4.864 4.340 0.001 0.000 0.273 45 L C 0.010 176.899 176.870 0.032 0.000 1.152 45 L CA -0.284 54.548 54.840 -0.013 0.000 0.855 45 L CB 0.833 42.844 42.059 -0.079 0.000 1.129 45 L HN 0.594 nan 8.230 nan 0.000 0.463 46 E N 5.203 125.447 120.200 0.074 0.000 2.224 46 E HA 0.129 4.479 4.350 0.001 0.000 0.265 46 E C -1.628 175.091 176.600 0.199 0.000 0.878 46 E CA -0.922 55.548 56.400 0.117 0.000 0.759 46 E CB 0.913 30.656 29.700 0.073 0.000 1.164 46 E HN 0.680 nan 8.360 nan 0.000 0.414 47 W N 5.661 127.012 121.300 0.085 0.000 2.216 47 W HA 0.197 4.857 4.660 0.000 0.000 0.326 47 W C -0.409 176.213 176.519 0.172 0.000 1.319 47 W CA -0.031 57.401 57.345 0.145 0.000 1.213 47 W CB 0.987 30.516 29.460 0.115 0.000 1.171 47 W HN 0.398 nan 8.180 nan 0.000 0.557 48 V N 3.759 123.296 119.914 -0.627 0.000 2.806 48 V HA 0.180 4.300 4.120 0.001 0.000 0.239 48 V C 0.375 175.918 176.094 -0.919 0.000 1.113 48 V CA 0.979 62.994 62.300 -0.475 0.000 1.137 48 V CB 0.220 32.063 31.823 0.034 0.000 0.865 48 V HN 0.587 nan 8.190 nan 0.000 0.482 49 S N -1.733 113.327 115.700 -1.067 0.000 2.578 49 S HA 0.682 5.152 4.470 0.001 0.000 0.272 49 S C -0.841 173.706 174.600 -0.088 0.000 1.145 49 S CA 0.133 57.979 58.200 -0.589 0.000 0.835 49 S CB 1.597 64.765 63.200 -0.053 0.000 1.104 49 S HN 0.659 nan 8.310 nan 0.000 0.458 50 G N 1.179 110.111 108.800 0.221 0.000 2.690 50 G HA2 0.778 4.738 3.960 0.001 0.000 0.291 50 G HA3 0.778 4.738 3.960 0.001 0.000 0.291 50 G C -1.911 173.177 174.900 0.313 0.000 1.403 50 G CA -0.524 44.792 45.100 0.361 0.000 0.864 50 G HN 0.965 nan 8.290 nan 0.000 0.480 51 I N 0.480 121.197 120.570 0.244 0.000 2.752 51 I HA 0.348 4.518 4.170 0.001 0.000 0.295 51 I C -0.834 175.351 176.117 0.113 0.000 1.219 51 I CA -1.148 60.253 61.300 0.168 0.000 1.030 51 I CB 2.295 40.361 38.000 0.110 0.000 1.259 51 I HN 0.731 nan 8.210 nan 0.000 0.423 52 N N 5.830 124.562 118.700 0.053 0.000 2.354 52 N HA 0.173 4.913 4.740 0.001 0.000 0.246 52 N C 0.791 176.252 175.510 -0.083 0.000 1.285 52 N CA 0.325 53.364 53.050 -0.020 0.000 0.925 52 N CB 0.699 39.118 38.487 -0.113 0.000 1.174 52 N HN 0.706 nan 8.380 nan 0.000 0.478 53 A N 0.826 123.598 122.820 -0.080 0.000 1.917 53 A HA -0.188 4.132 4.320 0.001 0.000 0.219 53 A C 2.035 179.569 177.584 -0.084 0.000 1.182 53 A CA 1.418 53.397 52.037 -0.097 0.000 0.633 53 A CB -0.543 18.417 19.000 -0.067 0.000 0.819 53 A HN 0.761 nan 8.150 nan 0.000 0.448 54 R N -1.576 118.881 120.500 -0.071 0.000 2.310 54 R HA 0.237 4.577 4.340 0.001 0.000 0.202 54 R C 1.137 177.473 176.300 0.060 0.000 0.933 54 R CA 0.492 56.614 56.100 0.036 0.000 1.054 54 R CB -0.050 30.362 30.300 0.187 0.000 0.985 54 R HN 0.715 nan 8.270 nan 0.000 0.489 55 G N 1.300 110.061 108.800 -0.064 0.000 2.147 55 G HA2 -0.311 3.649 3.960 0.001 0.000 0.244 55 G HA3 -0.311 3.649 3.960 0.001 0.000 0.244 55 G C 0.253 175.199 174.900 0.076 0.000 1.005 55 G CA 0.635 45.746 45.100 0.019 0.000 0.713 55 G HN 0.622 nan 8.290 nan 0.000 0.515 56 Y N -2.011 118.325 120.300 0.060 0.000 2.527 56 Y HA 0.609 5.160 4.550 0.000 0.000 0.247 56 Y C 0.600 176.516 175.900 0.027 0.000 1.138 56 Y CA -0.195 57.934 58.100 0.049 0.000 1.228 56 Y CB 0.147 38.631 38.460 0.041 0.000 1.252 56 Y HN 0.118 nan 8.280 nan 0.000 0.531 57 T N 2.574 116.963 114.554 -0.276 0.000 2.791 57 T HA 0.493 4.843 4.350 0.001 0.000 0.288 57 T C -0.264 174.297 174.700 -0.232 0.000 0.999 57 T CA -0.421 61.554 62.100 -0.209 0.000 0.952 57 T CB 1.372 70.082 68.868 -0.263 0.000 0.938 57 T HN 0.383 nan 8.240 nan 0.000 0.444 58 T N 0.985 115.371 114.554 -0.280 0.000 2.885 58 T HA 0.768 5.119 4.350 0.001 0.000 0.285 58 T C -1.252 173.129 174.700 -0.532 0.000 1.019 58 T CA -0.762 61.170 62.100 -0.280 0.000 1.010 58 T CB 1.061 69.881 68.868 -0.080 0.000 1.022 58 T HN 0.420 nan 8.240 nan 0.000 0.466 59 Y N 0.291 120.456 120.300 -0.225 0.000 2.499 59 Y HA 0.680 5.231 4.550 0.000 0.000 0.347 59 Y C -0.867 174.830 175.900 -0.338 0.000 0.987 59 Y CA -1.223 56.859 58.100 -0.031 0.000 1.044 59 Y CB 1.979 40.616 38.460 0.294 0.000 1.245 59 Y HN 0.717 nan 8.280 nan 0.000 0.461 60 Y N 0.165 120.741 120.300 0.461 0.000 2.524 60 Y HA 0.692 5.242 4.550 0.001 0.000 0.347 60 Y C -0.059 176.007 175.900 0.276 0.000 1.005 60 Y CA -1.631 56.581 58.100 0.185 0.000 1.025 60 Y CB 1.794 40.321 38.460 0.111 0.000 1.275 60 Y HN 0.743 nan 8.280 nan 0.000 0.460 61 A N 1.212 124.159 122.820 0.212 0.000 2.407 61 A HA 0.146 4.467 4.320 0.001 0.000 0.248 61 A C 0.650 178.347 177.584 0.188 0.000 1.082 61 A CA -0.257 51.961 52.037 0.301 0.000 0.785 61 A CB 0.160 19.255 19.000 0.159 0.000 1.020 61 A HN 0.893 nan 8.150 nan 0.000 0.489 62 D N 1.208 121.712 120.400 0.173 0.000 2.182 62 D HA -0.159 4.481 4.640 0.001 0.000 0.201 62 D C 2.236 178.548 176.300 0.019 0.000 0.986 62 D CA 2.064 56.121 54.000 0.096 0.000 0.847 62 D CB -0.216 40.636 40.800 0.087 0.000 0.942 62 D HN 0.680 nan 8.370 nan 0.000 0.467 63 S N -0.168 115.531 115.700 -0.002 0.000 2.474 63 S HA -0.089 4.381 4.470 0.001 0.000 0.235 63 S C 1.853 176.341 174.600 -0.187 0.000 0.997 63 S CA 0.992 59.151 58.200 -0.068 0.000 0.949 63 S CB -0.167 63.002 63.200 -0.051 0.000 0.766 63 S HN 0.258 nan 8.310 nan 0.000 0.517 64 V N -1.351 118.422 119.914 -0.233 0.000 3.477 64 V HA 0.350 4.471 4.120 0.001 0.000 0.297 64 V C 0.446 176.343 176.094 -0.328 0.000 1.433 64 V CA -0.509 61.495 62.300 -0.492 0.000 1.052 64 V CB -0.764 30.519 31.823 -0.900 0.000 0.895 64 V HN 0.507 nan 8.190 nan 0.000 0.438 65 K N 1.489 121.787 120.400 -0.169 0.000 2.524 65 K HA 0.401 4.721 4.320 0.001 0.000 0.279 65 K C 1.138 177.624 176.600 -0.189 0.000 0.993 65 K CA 0.898 57.073 56.287 -0.187 0.000 1.030 65 K CB 0.341 32.816 32.500 -0.042 0.000 0.891 65 K HN 0.918 nan 8.250 nan 0.000 0.488 66 G N 3.175 111.833 108.800 -0.237 0.000 2.284 66 G HA2 -0.331 3.629 3.960 0.001 0.000 0.247 66 G HA3 -0.331 3.629 3.960 0.001 0.000 0.247 66 G C 1.055 175.895 174.900 -0.100 0.000 1.012 66 G CA 0.411 45.426 45.100 -0.143 0.000 0.618 66 G HN 0.707 nan 8.290 nan 0.000 0.521 67 R N -1.225 119.220 120.500 -0.091 0.000 2.221 67 R HA 0.381 4.721 4.340 0.001 0.000 0.195 67 R C 0.192 176.661 176.300 0.282 0.000 0.956 67 R CA 0.242 56.373 56.100 0.052 0.000 1.064 67 R CB 0.334 30.651 30.300 0.029 0.000 1.049 67 R HN 0.263 nan 8.270 nan 0.000 0.534 68 F N 0.996 120.838 119.950 -0.181 0.000 2.450 68 F HA 0.402 4.930 4.527 0.001 0.000 0.332 68 F C 0.154 175.861 175.800 -0.156 0.000 1.093 68 F CA -1.094 56.827 58.000 -0.131 0.000 1.003 68 F CB 1.962 40.940 39.000 -0.038 0.000 1.151 68 F HN -0.285 nan 8.300 nan 0.000 0.474 69 T N 4.389 119.033 114.554 0.150 0.000 2.881 69 T HA 0.473 4.823 4.350 0.001 0.000 0.291 69 T C -0.528 174.343 174.700 0.285 0.000 0.990 69 T CA -0.409 61.832 62.100 0.235 0.000 0.976 69 T CB 1.553 70.487 68.868 0.111 0.000 0.970 69 T HN 0.492 nan 8.240 nan 0.000 0.438 70 I N 3.491 124.320 120.570 0.432 0.000 2.428 70 I HA 0.698 4.869 4.170 0.001 0.000 0.296 70 I C -0.063 176.234 176.117 0.300 0.000 0.985 70 I CA 0.064 61.568 61.300 0.340 0.000 1.260 70 I CB 0.869 39.058 38.000 0.314 0.000 1.389 70 I HN 0.862 nan 8.210 nan 0.000 0.484 71 S N 6.836 122.741 115.700 0.342 0.000 2.643 71 S HA 0.716 5.186 4.470 0.001 0.000 0.270 71 S C -1.099 173.740 174.600 0.399 0.000 1.166 71 S CA -1.076 57.315 58.200 0.318 0.000 0.815 71 S CB 2.082 65.445 63.200 0.273 0.000 1.139 71 S HN 0.886 nan 8.310 nan 0.000 0.472 72 R N -0.105 120.610 120.500 0.358 0.000 2.707 72 R HA 0.701 5.041 4.340 0.001 0.000 0.272 72 R C -2.299 174.222 176.300 0.368 0.000 1.011 72 R CA -0.695 55.623 56.100 0.362 0.000 0.893 72 R CB 1.553 32.018 30.300 0.275 0.000 1.233 72 R HN 0.584 nan 8.270 nan 0.000 0.464 73 D N 1.267 121.888 120.400 0.368 0.000 2.446 73 D HA 0.225 4.865 4.640 0.001 0.000 0.251 73 D C -0.300 176.154 176.300 0.255 0.000 1.137 73 D CA -0.559 53.616 54.000 0.293 0.000 0.890 73 D CB 1.113 42.105 40.800 0.321 0.000 1.071 73 D HN 0.524 nan 8.370 nan 0.000 0.528 74 N N 0.951 119.815 118.700 0.273 0.000 2.289 74 N HA -0.158 4.582 4.740 0.001 0.000 0.184 74 N C 1.732 177.335 175.510 0.156 0.000 1.016 74 N CA 0.978 54.213 53.050 0.309 0.000 0.872 74 N CB 0.015 38.637 38.487 0.225 0.000 0.973 74 N HN 0.506 nan 8.380 nan 0.000 0.433 75 S N -0.341 115.420 115.700 0.102 0.000 2.474 75 S HA -0.008 4.462 4.470 0.001 0.000 0.235 75 S C 1.573 176.177 174.600 0.006 0.000 0.997 75 S CA 0.800 59.030 58.200 0.050 0.000 0.949 75 S CB 0.076 63.307 63.200 0.050 0.000 0.766 75 S HN 0.203 nan 8.310 nan 0.000 0.517 76 K N 0.911 121.306 120.400 -0.008 0.000 2.374 76 K HA 0.262 4.583 4.320 0.001 0.000 0.202 76 K C -0.397 176.066 176.600 -0.229 0.000 1.040 76 K CA -0.152 56.092 56.287 -0.072 0.000 1.085 76 K CB -0.115 32.379 32.500 -0.010 0.000 0.873 76 K HN 0.440 nan 8.250 nan 0.000 0.539 77 N N 1.415 119.917 118.700 -0.330 0.000 2.705 77 N HA -0.148 4.593 4.740 0.001 0.000 0.255 77 N C -1.356 173.447 175.510 -1.178 0.000 1.008 77 N CA 0.658 53.144 53.050 -0.940 0.000 0.742 77 N CB -0.628 37.441 38.487 -0.697 0.000 0.906 77 N HN 0.112 nan 8.380 nan 0.000 0.541 78 T N 0.724 114.796 114.554 -0.804 0.000 2.893 78 T HA 0.570 4.920 4.350 0.001 0.000 0.293 78 T C -0.578 173.894 174.700 -0.379 0.000 1.027 78 T CA -0.581 61.164 62.100 -0.593 0.000 0.988 78 T CB 2.509 71.093 68.868 -0.473 0.000 1.043 78 T HN 0.170 nan 8.240 nan 0.000 0.461 79 L N 2.985 124.026 121.223 -0.304 0.000 2.334 79 L HA 0.720 5.060 4.340 0.001 0.000 0.276 79 L C -1.748 175.043 176.870 -0.132 0.000 1.014 79 L CA -0.541 54.270 54.840 -0.047 0.000 0.815 79 L CB 0.925 43.014 42.059 0.050 0.000 1.268 79 L HN 0.664 nan 8.230 nan 0.000 0.428 80 Y N 4.306 124.872 120.300 0.443 0.000 2.524 80 Y HA 0.694 5.244 4.550 0.001 0.000 0.344 80 Y C -0.905 175.185 175.900 0.318 0.000 1.012 80 Y CA -0.889 57.422 58.100 0.351 0.000 1.068 80 Y CB 2.037 40.593 38.460 0.161 0.000 1.249 80 Y HN 0.466 nan 8.280 nan 0.000 0.468 81 L N 2.856 124.095 121.223 0.027 0.000 2.406 81 L HA 0.448 4.789 4.340 0.001 0.000 0.270 81 L C -1.137 175.511 176.870 -0.372 0.000 0.982 81 L CA -0.674 53.928 54.840 -0.396 0.000 0.843 81 L CB 1.512 42.792 42.059 -1.299 0.000 1.225 81 L HN 0.640 nan 8.230 nan 0.000 0.412 82 Q N 5.050 124.716 119.800 -0.224 0.000 2.322 82 Q HA 0.548 4.889 4.340 0.001 0.000 0.256 82 Q C -1.347 174.426 176.000 -0.377 0.000 0.960 82 Q CA 0.337 55.997 55.803 -0.239 0.000 0.934 82 Q CB 0.985 29.656 28.738 -0.111 0.000 1.200 82 Q HN 0.661 nan 8.270 nan 0.000 0.435 83 M N 4.322 123.615 119.600 -0.513 0.000 2.044 83 M HA 0.432 4.912 4.480 0.001 0.000 0.333 83 M C -0.798 175.355 176.300 -0.245 0.000 1.004 83 M CA -0.662 54.224 55.300 -0.690 0.000 0.954 83 M CB 1.072 33.010 32.600 -1.103 0.000 1.468 83 M HN 0.493 nan 8.290 nan 0.000 0.414 84 N N 0.533 119.208 118.700 -0.043 0.000 2.485 84 N HA 0.407 5.147 4.740 0.001 0.000 0.280 84 N C -0.118 175.437 175.510 0.075 0.000 1.205 84 N CA -0.424 52.629 53.050 0.005 0.000 0.959 84 N CB 1.469 39.956 38.487 -0.001 0.000 1.206 84 N HN 0.614 nan 8.380 nan 0.000 0.545 85 S N -0.444 115.278 115.700 0.036 0.000 3.550 85 S HA -0.184 4.286 4.470 0.001 0.000 0.372 85 S C 0.156 174.796 174.600 0.067 0.000 0.966 85 S CA 0.137 58.359 58.200 0.038 0.000 1.229 85 S CB -1.622 61.595 63.200 0.028 0.000 0.917 85 S HN 0.381 nan 8.310 nan 0.000 0.496 86 L N 0.963 122.226 121.223 0.066 0.000 2.456 86 L HA 0.259 4.599 4.340 0.001 0.000 0.272 86 L C 1.058 177.967 176.870 0.066 0.000 1.189 86 L CA 0.423 55.321 54.840 0.095 0.000 0.846 86 L CB 0.394 42.483 42.059 0.051 0.000 1.111 86 L HN 0.358 nan 8.230 nan 0.000 0.475 87 R N 1.040 121.587 120.500 0.078 0.000 2.832 87 R HA 0.352 4.693 4.340 0.001 0.000 0.271 87 R C 0.826 177.161 176.300 0.058 0.000 0.996 87 R CA -0.793 55.337 56.100 0.050 0.000 0.977 87 R CB 1.226 31.545 30.300 0.031 0.000 1.168 87 R HN 0.518 nan 8.270 nan 0.000 0.482 88 T N 1.272 115.851 114.554 0.042 0.000 2.699 88 T HA -0.166 4.184 4.350 0.001 0.000 0.268 88 T C 0.823 175.556 174.700 0.055 0.000 1.036 88 T CA 1.823 63.949 62.100 0.043 0.000 1.147 88 T CB -0.128 68.758 68.868 0.031 0.000 0.862 88 T HN 0.582 nan 8.240 nan 0.000 0.446 89 E N 1.207 121.437 120.200 0.050 0.000 2.511 89 E HA 0.012 4.362 4.350 0.001 0.000 0.196 89 E C 1.336 177.983 176.600 0.079 0.000 1.066 89 E CA 0.326 56.756 56.400 0.051 0.000 0.871 89 E CB -0.162 29.557 29.700 0.032 0.000 0.863 89 E HN 0.399 nan 8.360 nan 0.000 0.520 90 D N 0.618 121.088 120.400 0.117 0.000 2.355 90 D HA -0.027 4.613 4.640 0.001 0.000 0.218 90 D C -0.043 176.411 176.300 0.258 0.000 1.004 90 D CA 0.467 54.600 54.000 0.221 0.000 0.880 90 D CB -0.041 40.933 40.800 0.290 0.000 0.911 90 D HN 0.063 nan 8.370 nan 0.000 0.528 91 T N 1.465 116.114 114.554 0.159 0.000 2.871 91 T HA 0.376 4.727 4.350 0.001 0.000 0.296 91 T C 0.230 175.015 174.700 0.141 0.000 0.998 91 T CA 0.145 62.333 62.100 0.146 0.000 1.162 91 T CB 0.734 69.654 68.868 0.087 0.000 0.947 91 T HN 0.160 nan 8.240 nan 0.000 0.536 92 A N 3.112 126.041 122.820 0.181 0.000 2.549 92 A HA 0.557 4.877 4.320 0.001 0.000 0.291 92 A C -1.011 176.635 177.584 0.104 0.000 1.034 92 A CA -0.847 51.233 52.037 0.070 0.000 0.655 92 A CB 0.741 19.657 19.000 -0.140 0.000 1.299 92 A HN 0.566 nan 8.150 nan 0.000 0.427 93 V N 1.311 121.227 119.914 0.002 0.000 2.498 93 V HA 0.386 4.506 4.120 0.001 0.000 0.279 93 V C -0.897 175.035 176.094 -0.270 0.000 1.048 93 V CA 0.142 62.379 62.300 -0.105 0.000 0.967 93 V CB 0.422 32.127 31.823 -0.197 0.000 0.988 93 V HN 0.646 nan 8.190 nan 0.000 0.473 94 Y N 4.403 124.553 120.300 -0.249 0.000 2.330 94 Y HA 0.600 5.151 4.550 0.000 0.000 0.336 94 Y C -0.336 175.525 175.900 -0.064 0.000 1.036 94 Y CA -0.635 57.438 58.100 -0.045 0.000 1.125 94 Y CB 1.291 39.750 38.460 -0.003 0.000 1.194 94 Y HN 0.532 nan 8.280 nan 0.000 0.469 95 Y N 1.449 122.001 120.300 0.421 0.000 2.409 95 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 95 Y C -0.056 175.968 175.900 0.207 0.000 0.973 95 Y CA -1.185 57.101 58.100 0.310 0.000 1.064 95 Y CB 1.401 39.988 38.460 0.212 0.000 1.207 95 Y HN 0.634 nan 8.280 nan 0.000 0.452 96 c N 3.197 121.840 118.600 0.072 0.000 2.452 96 c HA 0.917 5.487 4.570 0.001 0.000 0.379 96 c C 0.043 174.020 174.090 -0.189 0.000 1.275 96 c CA -0.159 55.903 56.329 -0.445 0.000 2.056 96 c CB -1.223 40.954 42.510 -0.555 0.000 2.506 96 c HN 0.896 nan 8.230 nan 0.000 0.560 97 A N 5.461 128.099 122.820 -0.305 0.000 2.486 97 A HA 0.681 5.001 4.320 0.001 0.000 0.300 97 A C -1.065 176.376 177.584 -0.239 0.000 1.048 97 A CA -0.621 51.232 52.037 -0.307 0.000 0.696 97 A CB 0.993 19.482 19.000 -0.852 0.000 1.278 97 A HN 0.934 nan 8.150 nan 0.000 0.405 98 K N 3.527 123.831 120.400 -0.159 0.000 2.211 98 K HA 0.507 4.827 4.320 0.001 0.000 0.275 98 K C -2.620 173.947 176.600 -0.056 0.000 1.024 98 K CA -1.925 54.259 56.287 -0.171 0.000 0.887 98 K CB 1.331 33.541 32.500 -0.483 0.000 1.084 98 K HN 0.478 nan 8.250 nan 0.000 0.463 99 P HA -0.071 nan 4.420 nan 0.000 0.276 99 P C 0.241 177.645 177.300 0.174 0.000 1.244 99 P CA -0.442 62.753 63.100 0.158 0.000 0.801 99 P CB 0.582 32.358 31.700 0.127 0.000 1.006 100 W N 1.797 123.073 121.300 -0.041 0.000 2.388 100 W HA -0.093 4.567 4.660 0.000 0.000 0.294 100 W C -0.455 175.915 176.519 -0.249 0.000 1.212 100 W CA 0.886 58.115 57.345 -0.193 0.000 1.271 100 W CB -0.121 29.121 29.460 -0.364 0.000 1.126 100 W HN 0.242 nan 8.180 nan 0.000 0.535 101 Y N 0.923 121.188 120.300 -0.058 0.000 2.328 101 Y HA 0.250 4.800 4.550 0.001 0.000 0.337 101 Y C -1.418 174.238 175.900 -0.407 0.000 1.008 101 Y CA -2.994 54.894 58.100 -0.353 0.000 1.129 101 Y CB 0.435 38.520 38.460 -0.625 0.000 1.185 101 Y HN -0.214 nan 8.280 nan 0.000 0.476 102 P HA -0.171 nan 4.420 nan 0.000 0.222 102 P C 0.844 178.053 177.300 -0.151 0.000 1.147 102 P CA 1.378 64.222 63.100 -0.428 0.000 0.790 102 P CB -0.089 31.212 31.700 -0.665 0.000 0.780 103 F N -3.515 116.413 119.950 -0.036 0.000 2.776 103 F HA 0.352 4.880 4.527 0.000 0.000 0.300 103 F C 0.807 176.604 175.800 -0.005 0.000 1.116 103 F CA -0.469 57.514 58.000 -0.029 0.000 1.375 103 F CB -1.061 37.912 39.000 -0.045 0.000 1.109 103 F HN -0.295 nan 8.300 nan 0.000 0.585 104 M N 1.633 121.010 119.600 -0.372 0.000 2.156 104 M HA 0.418 4.898 4.480 0.001 0.000 0.345 104 M C 0.686 176.938 176.300 -0.080 0.000 1.398 104 M CA -0.029 55.141 55.300 -0.218 0.000 1.148 104 M CB 1.433 33.880 32.600 -0.256 0.000 1.663 104 M HN 0.356 nan 8.290 nan 0.000 0.464 105 A N 1.956 124.697 122.820 -0.131 0.000 2.287 105 A HA 0.212 4.532 4.320 0.001 0.000 0.214 105 A C 0.843 178.332 177.584 -0.158 0.000 1.228 105 A CA -0.032 51.954 52.037 -0.085 0.000 0.939 105 A CB 0.324 19.303 19.000 -0.034 0.000 0.992 105 A HN 0.719 nan 8.150 nan 0.000 0.502 106 S N 0.016 115.431 115.700 -0.474 0.000 2.707 106 S HA 0.458 4.928 4.470 0.001 0.000 0.276 106 S C 0.106 174.046 174.600 -1.099 0.000 1.179 106 S CA -0.686 57.056 58.200 -0.763 0.000 0.992 106 S CB 0.652 63.408 63.200 -0.741 0.000 1.030 106 S HN 0.396 nan 8.310 nan 0.000 0.554 107 K N -0.167 119.085 120.400 -1.912 0.000 2.511 107 K HA 0.276 4.596 4.320 0.001 0.000 0.280 107 K C 1.194 177.417 176.600 -0.628 0.000 1.008 107 K CA 1.045 56.441 56.287 -1.484 0.000 1.050 107 K CB -0.675 31.238 32.500 -0.980 0.000 0.889 107 K HN 1.178 nan 8.250 nan 0.000 0.484 108 G N 2.225 110.786 108.800 -0.398 0.000 2.195 108 G HA2 -0.252 3.709 3.960 0.001 0.000 0.246 108 G HA3 -0.252 3.709 3.960 0.001 0.000 0.246 108 G C -0.128 174.647 174.900 -0.209 0.000 0.984 108 G CA 0.163 45.103 45.100 -0.266 0.000 0.633 108 G HN 0.657 nan 8.290 nan 0.000 0.525 109 S N 0.941 116.541 115.700 -0.168 0.000 2.563 109 S HA 0.271 4.741 4.470 0.001 0.000 0.294 109 S C 0.534 175.137 174.600 0.006 0.000 1.279 109 S CA 0.322 58.500 58.200 -0.037 0.000 1.069 109 S CB 1.227 64.454 63.200 0.044 0.000 0.828 109 S HN 0.552 nan 8.310 nan 0.000 0.497 110 E N 3.365 123.586 120.200 0.035 0.000 2.351 110 E HA 0.055 4.405 4.350 0.001 0.000 0.266 110 E C -0.745 175.992 176.600 0.229 0.000 1.031 110 E CA -0.027 56.383 56.400 0.017 0.000 0.911 110 E CB 0.317 30.043 29.700 0.043 0.000 0.986 110 E HN 0.510 nan 8.360 nan 0.000 0.446 111 F N 3.190 123.124 119.950 -0.026 0.000 2.410 111 F HA 0.026 4.553 4.527 0.000 0.000 0.334 111 F C 1.339 177.220 175.800 0.135 0.000 1.134 111 F CA -0.831 57.201 58.000 0.053 0.000 1.227 111 F CB 0.875 39.850 39.000 -0.041 0.000 1.194 111 F HN 0.615 nan 8.300 nan 0.000 0.571 112 D N 0.519 121.154 120.400 0.393 0.000 2.995 112 D HA 0.078 4.718 4.640 0.001 0.000 0.289 112 D C -0.910 175.384 176.300 -0.009 0.000 1.116 112 D CA 0.929 55.072 54.000 0.238 0.000 0.994 112 D CB 0.304 41.283 40.800 0.299 0.000 1.209 112 D HN 0.343 nan 8.370 nan 0.000 0.458 113 Y N -1.269 119.102 120.300 0.119 0.000 2.553 113 Y HA 0.493 5.044 4.550 0.000 0.000 0.347 113 Y C -1.008 174.959 175.900 0.112 0.000 1.019 113 Y CA -1.171 56.864 58.100 -0.109 0.000 1.032 113 Y CB 1.770 40.071 38.460 -0.266 0.000 1.284 113 Y HN 0.025 nan 8.280 nan 0.000 0.466 114 W N 0.167 121.489 121.300 0.035 0.000 3.118 114 W HA 0.845 5.506 4.660 0.001 0.000 0.328 114 W C -0.573 175.985 176.519 0.065 0.000 1.239 114 W CA -1.669 55.653 57.345 -0.037 0.000 1.176 114 W CB 0.619 30.015 29.460 -0.106 0.000 1.433 114 W HN 0.755 nan 8.180 nan 0.000 0.562 115 G N -0.029 108.913 108.800 0.237 0.000 2.543 115 G HA2 0.239 4.199 3.960 0.001 0.000 0.290 115 G HA3 0.239 4.199 3.960 0.001 0.000 0.290 115 G C 0.030 175.131 174.900 0.335 0.000 1.310 115 G CA -0.524 44.681 45.100 0.175 0.000 1.025 115 G HN 0.806 nan 8.290 nan 0.000 0.502 116 Q N -0.841 119.101 119.800 0.236 0.000 2.432 116 Q HA 0.296 4.636 4.340 0.001 0.000 0.205 116 Q C 1.028 177.190 176.000 0.270 0.000 0.945 116 Q CA 0.859 56.830 55.803 0.280 0.000 0.924 116 Q CB -0.253 28.573 28.738 0.147 0.000 1.016 116 Q HN 1.230 nan 8.270 nan 0.000 0.503 117 G N -0.012 108.880 108.800 0.152 0.000 2.707 117 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 117 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 117 G C -0.812 174.044 174.900 -0.074 0.000 1.315 117 G CA -0.201 44.803 45.100 -0.159 0.000 0.832 117 G HN 0.187 nan 8.290 nan 0.000 0.573 118 T N -0.401 114.110 114.554 -0.072 0.000 2.881 118 T HA 0.561 4.912 4.350 0.001 0.000 0.290 118 T C -0.379 174.322 174.700 0.001 0.000 1.000 118 T CA -0.310 61.786 62.100 -0.007 0.000 0.978 118 T CB 1.196 70.082 68.868 0.030 0.000 0.997 118 T HN 1.620 nan 8.240 nan 0.000 0.443 119 L N 6.449 127.675 121.223 0.006 0.000 2.319 119 L HA 0.650 4.991 4.340 0.001 0.000 0.280 119 L C -0.873 176.019 176.870 0.036 0.000 1.099 119 L CA 0.082 54.943 54.840 0.034 0.000 0.828 119 L CB 0.752 42.827 42.059 0.027 0.000 1.150 119 L HN 0.460 nan 8.230 nan 0.000 0.442 120 V N 4.824 124.793 119.914 0.092 0.000 2.357 120 V HA 0.478 4.598 4.120 0.001 0.000 0.284 120 V C -0.010 176.127 176.094 0.072 0.000 1.018 120 V CA -0.414 61.906 62.300 0.035 0.000 0.841 120 V CB 1.530 33.325 31.823 -0.046 0.000 0.991 120 V HN 0.888 nan 8.190 nan 0.000 0.437 121 T N 4.663 119.235 114.554 0.030 0.000 2.792 121 T HA 0.562 4.912 4.350 0.001 0.000 0.280 121 T C -0.399 174.315 174.700 0.024 0.000 0.990 121 T CA -0.422 61.700 62.100 0.038 0.000 0.960 121 T CB 1.614 70.499 68.868 0.028 0.000 0.939 121 T HN 0.301 nan 8.240 nan 0.000 0.439 122 V N 3.882 123.818 119.914 0.038 0.000 2.350 122 V HA 0.792 4.912 4.120 0.001 0.000 0.285 122 V C -0.026 176.085 176.094 0.027 0.000 1.014 122 V CA -0.558 61.760 62.300 0.029 0.000 0.831 122 V CB 0.862 32.711 31.823 0.043 0.000 1.000 122 V HN 1.088 nan 8.190 nan 0.000 0.433 123 S N 3.296 119.006 115.700 0.018 0.000 2.587 123 S HA 0.793 5.263 4.470 0.001 0.000 0.269 123 S C -0.518 174.088 174.600 0.010 0.000 1.154 123 S CA -0.229 57.980 58.200 0.016 0.000 0.824 123 S CB 2.115 65.325 63.200 0.017 0.000 1.118 123 S HN 0.940 nan 8.310 nan 0.000 0.462 124 S N 0.000 115.706 115.700 0.009 0.000 2.498 124 S HA 0.000 4.470 4.470 0.001 0.000 0.327 124 S CA 0.000 58.204 58.200 0.006 0.000 1.107 124 S CB 0.000 63.203 63.200 0.006 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517