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 1kxq_1_E DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLSL ScAASTYTDT VGWFRQAPGK EREGVAAIYR DATA SEQUENCE RTGYTYSADS VKGRFTLSQD NNKNTVYLQM NSLKPEDTGI YYcATGNSVR DATA SEQUENCE LASWEGYFYW GQGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.917 176.000 -0.139 0.000 1.003 1 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 1 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 2 V N 4.410 124.176 119.914 -0.246 0.000 2.852 2 V HA 0.722 4.842 4.120 0.000 0.000 0.300 2 V C -1.900 173.905 176.094 -0.481 0.000 1.205 2 V CA 0.073 62.178 62.300 -0.325 0.000 0.940 2 V CB 2.079 33.699 31.823 -0.338 0.000 1.047 2 V HN 0.820 nan 8.190 nan 0.000 0.429 3 Q N 6.224 125.885 119.800 -0.232 0.000 2.377 3 Q HA 0.842 5.182 4.340 0.000 0.000 0.271 3 Q C -1.950 174.055 176.000 0.009 0.000 1.077 3 Q CA -0.988 54.763 55.803 -0.086 0.000 0.820 3 Q CB 2.965 31.698 28.738 -0.008 0.000 1.347 3 Q HN 0.691 nan 8.270 nan 0.000 0.444 4 L N 2.107 123.419 121.223 0.149 0.000 2.356 4 L HA 0.610 4.950 4.340 0.000 0.000 0.277 4 L C -1.106 175.816 176.870 0.087 0.000 0.996 4 L CA -1.240 53.664 54.840 0.107 0.000 0.822 4 L CB 2.350 44.499 42.059 0.151 0.000 1.256 4 L HN 0.529 nan 8.230 nan 0.000 0.413 5 V N 2.574 122.518 119.914 0.049 0.000 2.350 5 V HA 0.311 4.431 4.120 0.000 0.000 0.285 5 V C -0.239 175.894 176.094 0.066 0.000 1.014 5 V CA -0.672 61.663 62.300 0.058 0.000 0.831 5 V CB 1.531 33.384 31.823 0.050 0.000 1.000 5 V HN 0.710 nan 8.190 nan 0.000 0.433 6 E N 2.572 122.825 120.200 0.088 0.000 2.216 6 E HA 0.730 5.080 4.350 0.000 0.000 0.279 6 E C -0.547 176.136 176.600 0.138 0.000 0.997 6 E CA -0.289 56.202 56.400 0.151 0.000 0.817 6 E CB 1.859 31.670 29.700 0.185 0.000 1.096 6 E HN 0.654 nan 8.360 nan 0.000 0.393 7 S N 0.486 116.282 115.700 0.160 0.000 2.685 7 S HA 0.862 5.332 4.470 0.000 0.000 0.282 7 S C -0.137 174.501 174.600 0.063 0.000 1.159 7 S CA -0.188 58.070 58.200 0.096 0.000 0.833 7 S CB 1.890 65.142 63.200 0.088 0.000 1.151 7 S HN 0.896 nan 8.310 nan 0.000 0.485 8 G N -0.033 108.775 108.800 0.015 0.000 2.627 8 G HA2 0.413 4.373 3.960 0.000 0.000 0.214 8 G HA3 0.413 4.373 3.960 0.000 0.000 0.214 8 G C 0.288 175.140 174.900 -0.080 0.000 1.331 8 G CA -0.176 44.899 45.100 -0.042 0.000 0.891 8 G HN 2.212 nan 8.290 nan 0.000 0.539 9 G N -2.064 106.650 108.800 -0.145 0.000 2.846 9 G HA2 0.491 4.451 3.960 0.000 0.000 0.660 9 G HA3 0.491 4.451 3.960 0.000 0.000 0.660 9 G C 1.184 176.024 174.900 -0.100 0.000 1.464 9 G CA 0.753 45.756 45.100 -0.162 0.000 0.891 9 G HN 3.219 nan 8.290 nan 0.000 0.552 10 G N -1.321 107.422 108.800 -0.095 0.000 2.288 10 G HA2 0.546 4.506 3.960 0.000 0.000 0.227 10 G HA3 0.546 4.506 3.960 0.000 0.000 0.227 10 G C -0.327 174.537 174.900 -0.061 0.000 1.339 10 G CA 0.513 45.577 45.100 -0.060 0.000 1.057 10 G HN 2.051 nan 8.290 nan 0.000 0.470 11 S N -0.505 115.167 115.700 -0.047 0.000 2.437 11 S HA 0.741 5.211 4.470 0.000 0.000 0.305 11 S C -0.360 174.213 174.600 -0.044 0.000 1.109 11 S CA -0.170 58.006 58.200 -0.040 0.000 1.099 11 S CB 1.533 64.718 63.200 -0.025 0.000 1.004 11 S HN 1.539 nan 8.310 nan 0.000 0.475 12 V N 3.113 122.999 119.914 -0.047 0.000 3.102 12 V HA 0.520 4.641 4.120 0.000 0.000 0.312 12 V C -0.835 175.240 176.094 -0.032 0.000 1.135 12 V CA -0.862 61.410 62.300 -0.046 0.000 1.022 12 V CB 2.213 33.996 31.823 -0.067 0.000 1.056 12 V HN 0.906 nan 8.190 nan 0.000 0.436 13 Q N 2.331 122.114 119.800 -0.027 0.000 2.306 13 Q HA 0.656 4.996 4.340 0.000 0.000 0.241 13 Q C 0.130 176.122 176.000 -0.015 0.000 0.948 13 Q CA -0.008 55.785 55.803 -0.018 0.000 0.886 13 Q CB 1.484 30.212 28.738 -0.016 0.000 1.227 13 Q HN 1.153 nan 8.270 nan 0.000 0.457 14 A N 1.759 124.574 122.820 -0.007 0.000 2.565 14 A HA 0.357 4.678 4.320 0.000 0.000 0.237 14 A C 1.100 178.683 177.584 -0.002 0.000 1.053 14 A CA 0.872 52.909 52.037 -0.001 0.000 0.755 14 A CB -0.675 18.326 19.000 0.003 0.000 0.980 14 A HN 1.235 nan 8.150 nan 0.000 0.506 15 G N 1.298 110.100 108.800 0.003 0.000 2.217 15 G HA2 -0.022 3.938 3.960 0.000 0.000 0.246 15 G HA3 -0.022 3.938 3.960 0.000 0.000 0.246 15 G C 1.045 175.942 174.900 -0.005 0.000 0.990 15 G CA 0.597 45.698 45.100 0.002 0.000 0.627 15 G HN 1.961 nan 8.290 nan 0.000 0.522 16 G N -0.396 108.396 108.800 -0.014 0.000 2.553 16 G HA2 0.603 4.563 3.960 0.000 0.000 0.278 16 G HA3 0.603 4.563 3.960 0.000 0.000 0.278 16 G C 0.053 174.929 174.900 -0.040 0.000 1.349 16 G CA 0.823 45.906 45.100 -0.029 0.000 1.037 16 G HN 1.049 nan 8.290 nan 0.000 0.508 17 S N -1.737 113.925 115.700 -0.063 0.000 2.627 17 S HA 0.758 5.228 4.470 0.000 0.000 0.283 17 S C -0.895 173.624 174.600 -0.135 0.000 1.127 17 S CA -0.454 57.690 58.200 -0.094 0.000 0.863 17 S CB 1.772 64.927 63.200 -0.076 0.000 1.121 17 S HN 0.485 nan 8.310 nan 0.000 0.479 18 L N 1.418 122.523 121.223 -0.197 0.000 2.518 18 L HA 0.607 4.947 4.340 0.000 0.000 0.257 18 L C -1.087 175.626 176.870 -0.260 0.000 0.980 18 L CA -0.643 54.061 54.840 -0.227 0.000 0.837 18 L CB 2.566 44.447 42.059 -0.297 0.000 1.410 18 L HN 0.813 nan 8.230 nan 0.000 0.410 19 S N 1.917 117.489 115.700 -0.214 0.000 2.733 19 S HA 0.639 5.109 4.470 0.000 0.000 0.307 19 S C -0.874 173.623 174.600 -0.173 0.000 1.127 19 S CA -0.776 57.310 58.200 -0.189 0.000 1.097 19 S CB 0.824 63.954 63.200 -0.116 0.000 1.003 19 S HN 0.430 nan 8.310 nan 0.000 0.477 20 L N 2.755 123.798 121.223 -0.299 0.000 2.350 20 L HA 0.649 4.989 4.340 0.000 0.000 0.275 20 L C 0.533 177.410 176.870 0.012 0.000 1.099 20 L CA -0.453 54.212 54.840 -0.293 0.000 0.808 20 L CB 1.604 43.157 42.059 -0.844 0.000 1.149 20 L HN 0.784 nan 8.230 nan 0.000 0.442 21 S N 1.892 117.716 115.700 0.206 0.000 2.500 21 S HA 0.443 4.913 4.470 0.000 0.000 0.301 21 S C -1.004 173.803 174.600 0.345 0.000 1.092 21 S CA -0.606 57.764 58.200 0.285 0.000 1.030 21 S CB 1.576 64.929 63.200 0.254 0.000 1.031 21 S HN 0.723 nan 8.310 nan 0.000 0.483 22 c N 5.191 123.916 118.600 0.210 0.000 2.321 22 c HA 0.831 5.401 4.570 0.000 0.000 0.323 22 c C 0.193 174.241 174.090 -0.069 0.000 1.191 22 c CA -0.339 56.008 56.329 0.030 0.000 1.455 22 c CB -0.785 41.596 42.510 -0.215 0.000 2.083 22 c HN 0.997 nan 8.230 nan 0.000 0.442 23 A N 5.176 127.978 122.820 -0.030 0.000 2.280 23 A HA 0.761 5.081 4.320 0.000 0.000 0.320 23 A C 0.324 177.888 177.584 -0.033 0.000 1.366 23 A CA 0.009 52.025 52.037 -0.037 0.000 0.938 23 A CB 0.357 19.360 19.000 0.006 0.000 1.157 23 A HN 1.526 nan 8.150 nan 0.000 0.536 24 A N 1.898 124.686 122.820 -0.054 0.000 2.293 24 A HA 0.575 4.895 4.320 0.000 0.000 0.302 24 A C 1.286 178.853 177.584 -0.029 0.000 1.119 24 A CA 0.153 52.161 52.037 -0.049 0.000 0.823 24 A CB 0.408 19.361 19.000 -0.078 0.000 1.097 24 A HN 1.676 nan 8.150 nan 0.000 0.491 25 S N 0.050 115.730 115.700 -0.033 0.000 2.562 25 S HA 0.232 4.702 4.470 0.000 0.000 0.221 25 S C 0.611 175.204 174.600 -0.012 0.000 0.975 25 S CA 0.843 59.029 58.200 -0.022 0.000 0.918 25 S CB -0.240 62.940 63.200 -0.035 0.000 0.772 25 S HN 1.014 nan 8.310 nan 0.000 0.531 26 T N -0.289 114.258 114.554 -0.012 0.000 2.802 26 T HA 0.393 4.743 4.350 0.000 0.000 0.311 26 T C -2.067 172.657 174.700 0.040 0.000 1.405 26 T CA -0.815 61.300 62.100 0.024 0.000 1.016 26 T CB 0.949 69.824 68.868 0.011 0.000 1.352 26 T HN 0.266 nan 8.240 nan 0.000 0.498 27 Y N 2.474 122.763 120.300 -0.018 0.000 2.346 27 Y HA 0.521 5.071 4.550 0.000 0.000 0.330 27 Y C 0.487 176.389 175.900 0.002 0.000 1.178 27 Y CA 0.423 58.511 58.100 -0.019 0.000 1.331 27 Y CB 0.659 39.104 38.460 -0.026 0.000 1.253 27 Y HN 0.710 nan 8.280 nan 0.000 0.529 28 T N 1.604 115.619 114.554 -0.898 0.000 2.900 28 T HA 0.239 4.590 4.350 0.000 0.000 0.303 28 T C -0.013 174.132 174.700 -0.925 0.000 1.142 28 T CA -0.915 60.864 62.100 -0.534 0.000 1.007 28 T CB 1.592 70.363 68.868 -0.162 0.000 1.156 28 T HN 0.595 nan 8.240 nan 0.000 0.490 29 D N 1.313 121.469 120.400 -0.408 0.000 2.178 29 D HA 0.075 4.715 4.640 0.000 0.000 0.202 29 D C 0.451 176.510 176.300 -0.402 0.000 0.974 29 D CA 1.277 55.042 54.000 -0.392 0.000 0.841 29 D CB 0.185 40.889 40.800 -0.159 0.000 0.953 29 D HN 0.674 nan 8.370 nan 0.000 0.478 30 T N 0.065 114.476 114.554 -0.238 0.000 2.861 30 T HA 0.549 4.899 4.350 0.000 0.000 0.287 30 T C -0.443 174.190 174.700 -0.112 0.000 1.003 30 T CA -0.656 61.374 62.100 -0.115 0.000 0.977 30 T CB 2.989 71.803 68.868 -0.089 0.000 0.996 30 T HN -0.348 nan 8.240 nan 0.000 0.448 31 V N 1.665 121.580 119.914 0.002 0.000 2.686 31 V HA 0.875 4.995 4.120 0.000 0.000 0.306 31 V C 0.260 176.415 176.094 0.102 0.000 1.065 31 V CA -0.653 61.647 62.300 -0.000 0.000 0.894 31 V CB 2.062 33.809 31.823 -0.126 0.000 1.004 31 V HN 1.107 nan 8.190 nan 0.000 0.424 32 G N 2.124 110.956 108.800 0.054 0.000 2.574 32 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 32 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 32 G C -2.217 172.583 174.900 -0.166 0.000 1.298 32 G CA -0.642 44.467 45.100 0.016 0.000 0.952 32 G HN 0.549 nan 8.290 nan 0.000 0.477 33 W N 0.138 121.443 121.300 0.009 0.000 2.529 33 W HA 0.710 5.370 4.660 0.000 0.000 0.321 33 W C -0.973 175.507 176.519 -0.064 0.000 1.047 33 W CA -0.487 56.918 57.345 0.100 0.000 1.216 33 W CB 2.036 31.578 29.460 0.136 0.000 1.357 33 W HN 0.291 nan 8.180 nan 0.000 0.489 34 F N 1.934 122.067 119.950 0.306 0.000 2.631 34 F HA 0.693 5.220 4.527 0.000 0.000 0.328 34 F C 0.137 176.008 175.800 0.118 0.000 1.067 34 F CA -1.488 56.595 58.000 0.139 0.000 0.969 34 F CB 1.884 40.992 39.000 0.180 0.000 1.332 34 F HN 0.239 nan 8.300 nan 0.000 0.490 35 R N 0.949 121.520 120.500 0.119 0.000 2.707 35 R HA 0.577 4.917 4.340 0.000 0.000 0.272 35 R C -1.910 174.370 176.300 -0.033 0.000 1.011 35 R CA -1.021 54.973 56.100 -0.177 0.000 0.893 35 R CB 2.248 32.025 30.300 -0.871 0.000 1.233 35 R HN 0.540 nan 8.270 nan 0.000 0.464 36 Q N 2.174 121.977 119.800 0.004 0.000 2.337 36 Q HA 0.434 4.775 4.340 0.000 0.000 0.264 36 Q C -1.476 174.524 176.000 0.000 0.000 1.007 36 Q CA -0.317 55.505 55.803 0.031 0.000 0.727 36 Q CB 2.057 30.870 28.738 0.124 0.000 1.256 36 Q HN 0.822 nan 8.270 nan 0.000 0.467 37 A N 4.991 127.798 122.820 -0.021 0.000 2.286 37 A HA 0.701 5.021 4.320 0.000 0.000 0.286 37 A C -2.319 175.269 177.584 0.007 0.000 1.097 37 A CA -1.412 50.625 52.037 -0.000 0.000 0.821 37 A CB 0.057 19.056 19.000 -0.000 0.000 1.076 37 A HN 0.545 nan 8.150 nan 0.000 0.490 38 P HA 0.173 nan 4.420 nan 0.000 0.260 38 P C 0.707 178.009 177.300 0.003 0.000 1.172 38 P CA 2.226 65.332 63.100 0.011 0.000 0.760 38 P CB 0.234 31.942 31.700 0.014 0.000 0.773 39 G N 1.810 110.610 108.800 -0.001 0.000 2.333 39 G HA2 -0.262 3.698 3.960 0.000 0.000 0.296 39 G HA3 -0.262 3.698 3.960 0.000 0.000 0.296 39 G C -0.167 174.726 174.900 -0.011 0.000 1.059 39 G CA 0.405 45.501 45.100 -0.007 0.000 1.050 39 G HN 0.736 nan 8.290 nan 0.000 0.508 40 K N -0.523 119.867 120.400 -0.016 0.000 2.610 40 K HA 0.369 4.689 4.320 0.000 0.000 0.278 40 K C 0.020 176.600 176.600 -0.033 0.000 0.964 40 K CA -0.915 55.359 56.287 -0.022 0.000 0.859 40 K CB 1.108 33.596 32.500 -0.020 0.000 1.434 40 K HN 0.199 nan 8.250 nan 0.000 0.410 41 E N 2.570 122.745 120.200 -0.041 0.000 2.371 41 E HA 0.121 4.471 4.350 0.000 0.000 0.257 41 E C -0.427 176.135 176.600 -0.063 0.000 1.134 41 E CA -0.627 55.737 56.400 -0.060 0.000 0.919 41 E CB 0.830 30.495 29.700 -0.059 0.000 1.025 41 E HN 0.466 nan 8.360 nan 0.000 0.438 42 R N 0.852 121.296 120.500 -0.094 0.000 2.570 42 R HA -0.025 4.315 4.340 0.000 0.000 0.277 42 R C -0.015 176.267 176.300 -0.030 0.000 1.039 42 R CA 0.305 56.358 56.100 -0.079 0.000 1.065 42 R CB 0.429 30.601 30.300 -0.214 0.000 0.964 42 R HN 0.734 nan 8.270 nan 0.000 0.428 43 E N 2.592 122.789 120.200 -0.005 0.000 2.317 43 E HA 0.385 4.735 4.350 0.000 0.000 0.270 43 E C -0.761 175.688 176.600 -0.253 0.000 0.885 43 E CA -1.247 55.086 56.400 -0.112 0.000 0.760 43 E CB 1.556 31.163 29.700 -0.156 0.000 1.227 43 E HN 0.659 nan 8.360 nan 0.000 0.434 44 G N 0.764 109.056 108.800 -0.846 0.000 2.483 44 G HA2 0.335 4.295 3.960 0.000 0.000 0.248 44 G HA3 0.335 4.295 3.960 0.000 0.000 0.248 44 G C 0.255 174.423 174.900 -1.221 0.000 1.248 44 G CA -0.375 43.578 45.100 -1.913 0.000 0.838 44 G HN 0.344 nan 8.290 nan 0.000 0.566 45 V N 1.597 121.082 119.914 -0.715 0.000 2.840 45 V HA 0.604 4.724 4.120 0.000 0.000 0.234 45 V C 1.157 177.373 176.094 0.203 0.000 1.159 45 V CA 1.430 63.665 62.300 -0.108 0.000 1.194 45 V CB -0.143 31.769 31.823 0.148 0.000 0.971 45 V HN 1.087 nan 8.190 nan 0.000 0.494 46 A N -0.674 122.352 122.820 0.344 0.000 2.589 46 A HA 0.910 5.230 4.320 0.000 0.000 0.296 46 A C -1.111 176.725 177.584 0.420 0.000 1.062 46 A CA 0.153 52.444 52.037 0.423 0.000 0.686 46 A CB 1.609 20.785 19.000 0.294 0.000 1.282 46 A HN 0.815 nan 8.150 nan 0.000 0.404 47 A N 1.247 124.244 122.820 0.294 0.000 2.498 47 A HA 0.850 5.170 4.320 0.000 0.000 0.298 47 A C -1.195 176.473 177.584 0.140 0.000 1.075 47 A CA -0.454 51.717 52.037 0.223 0.000 0.714 47 A CB 1.363 20.468 19.000 0.174 0.000 1.299 47 A HN 1.642 nan 8.150 nan 0.000 0.407 48 I N 0.808 121.467 120.570 0.147 0.000 2.582 48 I HA 0.420 4.590 4.170 0.000 0.000 0.292 48 I C -1.930 174.294 176.117 0.178 0.000 1.066 48 I CA -0.685 60.692 61.300 0.129 0.000 1.053 48 I CB 1.861 39.926 38.000 0.109 0.000 1.241 48 I HN 0.825 nan 8.210 nan 0.000 0.421 49 Y N 7.429 127.793 120.300 0.106 0.000 2.454 49 Y HA 0.375 4.925 4.550 0.000 0.000 0.345 49 Y C 1.284 177.254 175.900 0.117 0.000 0.970 49 Y CA -0.302 57.865 58.100 0.113 0.000 1.204 49 Y CB 0.718 39.289 38.460 0.184 0.000 1.122 49 Y HN 0.572 nan 8.280 nan 0.000 0.514 50 R N 3.369 123.721 120.500 -0.247 0.000 2.293 50 R HA -0.103 4.237 4.340 0.000 0.000 0.219 50 R C 1.600 177.898 176.300 -0.004 0.000 1.091 50 R CA 0.885 56.932 56.100 -0.089 0.000 1.004 50 R CB 0.057 30.278 30.300 -0.132 0.000 0.865 50 R HN 0.724 nan 8.270 nan 0.000 0.469 51 R N -0.197 120.188 120.500 -0.193 0.000 2.189 51 R HA -0.048 4.292 4.340 0.000 0.000 0.218 51 R C 1.713 178.074 176.300 0.101 0.000 1.074 51 R CA 1.723 57.815 56.100 -0.013 0.000 0.991 51 R CB 0.095 30.398 30.300 0.006 0.000 0.883 51 R HN 0.309 nan 8.270 nan 0.000 0.457 52 T N -5.896 108.764 114.554 0.177 0.000 2.993 52 T HA 0.249 4.599 4.350 0.000 0.000 0.260 52 T C 1.267 176.082 174.700 0.191 0.000 0.939 52 T CA 0.420 62.638 62.100 0.196 0.000 0.886 52 T CB 1.281 70.300 68.868 0.252 0.000 1.209 52 T HN 0.275 nan 8.240 nan 0.000 0.518 53 G N 1.120 110.039 108.800 0.199 0.000 2.176 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 53 G C -0.080 174.943 174.900 0.205 0.000 0.979 53 G CA 0.034 45.236 45.100 0.170 0.000 0.641 53 G HN 0.899 nan 8.290 nan 0.000 0.530 54 Y N 2.784 123.176 120.300 0.154 0.000 2.610 54 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 54 Y C 0.957 176.946 175.900 0.149 0.000 1.201 54 Y CA 0.912 59.095 58.100 0.138 0.000 1.465 54 Y CB 0.689 39.227 38.460 0.129 0.000 1.283 54 Y HN 0.463 nan 8.280 nan 0.000 0.563 55 T N 3.855 118.045 114.554 -0.606 0.000 2.907 55 T HA 0.443 4.793 4.350 0.000 0.000 0.292 55 T C -1.673 172.638 174.700 -0.648 0.000 1.043 55 T CA -0.781 61.044 62.100 -0.457 0.000 1.003 55 T CB 1.710 70.492 68.868 -0.143 0.000 1.084 55 T HN 0.656 nan 8.240 nan 0.000 0.483 56 Y N 0.615 120.662 120.300 -0.421 0.000 2.406 56 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 56 Y C -1.008 174.852 175.900 -0.067 0.000 0.975 56 Y CA -0.530 57.404 58.100 -0.277 0.000 1.056 56 Y CB 2.241 40.538 38.460 -0.272 0.000 1.210 56 Y HN 0.928 nan 8.280 nan 0.000 0.448 57 S N 3.762 119.073 115.700 -0.649 0.000 2.536 57 S HA 0.844 5.314 4.470 0.000 0.000 0.298 57 S C -0.653 173.730 174.600 -0.362 0.000 1.083 57 S CA -0.654 57.371 58.200 -0.292 0.000 0.995 57 S CB 1.563 64.653 63.200 -0.183 0.000 1.058 57 S HN 0.915 nan 8.310 nan 0.000 0.488 58 A N 1.291 124.135 122.820 0.040 0.000 2.386 58 A HA 0.288 4.608 4.320 0.000 0.000 0.248 58 A C 0.643 178.197 177.584 -0.050 0.000 1.082 58 A CA -0.281 51.820 52.037 0.107 0.000 0.789 58 A CB -0.190 18.858 19.000 0.080 0.000 1.025 58 A HN 0.853 nan 8.150 nan 0.000 0.490 59 D N 0.624 121.016 120.400 -0.014 0.000 2.190 59 D HA -0.157 4.483 4.640 0.000 0.000 0.200 59 D C 2.154 178.406 176.300 -0.080 0.000 0.992 59 D CA 2.241 56.214 54.000 -0.045 0.000 0.854 59 D CB 0.001 40.800 40.800 -0.000 0.000 0.936 59 D HN 0.629 nan 8.370 nan 0.000 0.462 60 S N -0.737 114.912 115.700 -0.085 0.000 2.515 60 S HA -0.055 4.416 4.470 0.000 0.000 0.231 60 S C 1.621 176.085 174.600 -0.227 0.000 0.987 60 S CA 0.817 58.945 58.200 -0.120 0.000 0.936 60 S CB 0.078 63.223 63.200 -0.092 0.000 0.766 60 S HN 0.264 nan 8.310 nan 0.000 0.528 61 V N -2.211 117.533 119.914 -0.284 0.000 3.382 61 V HA 0.352 4.472 4.120 0.000 0.000 0.296 61 V C 0.196 176.040 176.094 -0.417 0.000 1.529 61 V CA -0.722 61.244 62.300 -0.558 0.000 1.048 61 V CB -0.720 30.642 31.823 -0.768 0.000 0.878 61 V HN 0.443 nan 8.190 nan 0.000 0.442 62 K N 1.490 121.749 120.400 -0.235 0.000 2.436 62 K HA 0.525 4.845 4.320 0.000 0.000 0.275 62 K C 1.182 177.697 176.600 -0.141 0.000 0.999 62 K CA 0.690 56.879 56.287 -0.164 0.000 0.980 62 K CB 0.566 32.980 32.500 -0.143 0.000 0.919 62 K HN 0.846 nan 8.250 nan 0.000 0.484 63 G N 2.733 111.479 108.800 -0.090 0.000 2.299 63 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 63 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 63 G C 1.116 175.993 174.900 -0.037 0.000 1.027 63 G CA 0.356 45.421 45.100 -0.058 0.000 0.619 63 G HN 0.678 nan 8.290 nan 0.000 0.513 64 R N -0.893 119.559 120.500 -0.080 0.000 2.167 64 R HA 0.391 4.731 4.340 0.000 0.000 0.201 64 R C 0.254 176.743 176.300 0.314 0.000 1.024 64 R CA 0.473 56.586 56.100 0.021 0.000 1.053 64 R CB 0.203 30.427 30.300 -0.125 0.000 0.987 64 R HN 0.272 nan 8.270 nan 0.000 0.493 65 F N 0.745 120.671 119.950 -0.040 0.000 2.443 65 F HA 0.418 4.945 4.527 0.000 0.000 0.335 65 F C 0.124 175.902 175.800 -0.038 0.000 1.104 65 F CA -1.386 56.584 58.000 -0.051 0.000 1.013 65 F CB 1.816 40.786 39.000 -0.049 0.000 1.136 65 F HN -0.295 nan 8.300 nan 0.000 0.470 66 T N 4.537 119.178 114.554 0.145 0.000 2.840 66 T HA 0.444 4.794 4.350 0.000 0.000 0.287 66 T C -1.040 173.706 174.700 0.077 0.000 0.991 66 T CA -0.420 61.732 62.100 0.086 0.000 0.964 66 T CB 1.366 70.266 68.868 0.055 0.000 0.954 66 T HN 0.350 nan 8.240 nan 0.000 0.438 67 L N 4.567 125.850 121.223 0.100 0.000 2.289 67 L HA 0.788 5.128 4.340 0.000 0.000 0.285 67 L C 0.022 176.974 176.870 0.137 0.000 1.049 67 L CA 0.161 55.083 54.840 0.138 0.000 0.804 67 L CB 0.838 43.007 42.059 0.183 0.000 1.195 67 L HN 0.758 nan 8.230 nan 0.000 0.428 68 S N 3.711 119.519 115.700 0.180 0.000 2.651 68 S HA 0.787 5.257 4.470 0.000 0.000 0.279 68 S C -1.165 173.559 174.600 0.206 0.000 1.148 68 S CA -0.907 57.402 58.200 0.182 0.000 0.837 68 S CB 1.745 65.054 63.200 0.182 0.000 1.138 68 S HN 0.740 nan 8.310 nan 0.000 0.478 69 Q N 0.277 120.183 119.800 0.175 0.000 2.377 69 Q HA 0.571 4.911 4.340 0.000 0.000 0.271 69 Q C -1.366 174.753 176.000 0.200 0.000 1.077 69 Q CA -0.694 55.187 55.803 0.130 0.000 0.820 69 Q CB 1.437 30.223 28.738 0.079 0.000 1.347 69 Q HN 0.665 nan 8.270 nan 0.000 0.444 70 D N 0.833 121.354 120.400 0.202 0.000 2.423 70 D HA -0.020 4.620 4.640 0.000 0.000 0.238 70 D C 0.582 176.973 176.300 0.152 0.000 1.142 70 D CA 0.063 54.225 54.000 0.270 0.000 0.884 70 D CB 0.762 41.703 40.800 0.235 0.000 1.199 70 D HN 0.514 nan 8.370 nan 0.000 0.438 71 N N 1.869 120.647 118.700 0.129 0.000 2.309 71 N HA -0.084 4.656 4.740 0.000 0.000 0.182 71 N C 0.394 175.948 175.510 0.074 0.000 1.018 71 N CA 0.954 54.057 53.050 0.088 0.000 0.876 71 N CB -0.088 38.439 38.487 0.067 0.000 0.972 71 N HN 0.498 nan 8.380 nan 0.000 0.434 72 N N -0.800 117.948 118.700 0.079 0.000 2.474 72 N HA 0.103 4.843 4.740 0.000 0.000 0.224 72 N C -0.185 175.363 175.510 0.064 0.000 1.092 72 N CA -0.009 53.078 53.050 0.062 0.000 0.844 72 N CB 0.866 39.385 38.487 0.053 0.000 1.381 72 N HN -0.013 nan 8.380 nan 0.000 0.458 73 K N 0.950 121.394 120.400 0.075 0.000 2.106 73 K HA 0.313 4.633 4.320 0.000 0.000 0.246 73 K C -0.531 176.097 176.600 0.047 0.000 0.987 73 K CA -0.617 55.706 56.287 0.060 0.000 0.904 73 K CB 0.850 33.388 32.500 0.063 0.000 1.071 73 K HN -0.029 nan 8.250 nan 0.000 0.453 74 N N 1.777 120.496 118.700 0.031 0.000 3.259 74 N HA 0.053 4.793 4.740 0.000 0.000 0.308 74 N C -1.079 174.396 175.510 -0.058 0.000 1.334 74 N CA 0.316 53.370 53.050 0.007 0.000 1.202 74 N CB 0.273 38.771 38.487 0.018 0.000 1.485 74 N HN 0.395 nan 8.380 nan 0.000 0.549 75 T N -0.218 114.279 114.554 -0.095 0.000 2.861 75 T HA 0.451 4.801 4.350 0.000 0.000 0.287 75 T C 0.139 174.602 174.700 -0.394 0.000 1.003 75 T CA -0.668 61.292 62.100 -0.233 0.000 0.977 75 T CB 2.293 71.012 68.868 -0.249 0.000 0.996 75 T HN 0.051 nan 8.240 nan 0.000 0.448 76 V N 0.707 120.378 119.914 -0.405 0.000 2.864 76 V HA 0.835 4.955 4.120 0.000 0.000 0.314 76 V C -1.844 174.025 176.094 -0.376 0.000 1.073 76 V CA -1.075 61.043 62.300 -0.303 0.000 0.956 76 V CB 1.393 33.207 31.823 -0.016 0.000 1.023 76 V HN 0.812 nan 8.190 nan 0.000 0.435 77 Y N 2.922 123.338 120.300 0.194 0.000 2.391 77 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 77 Y C -0.449 175.478 175.900 0.046 0.000 0.965 77 Y CA -0.986 57.187 58.100 0.122 0.000 1.067 77 Y CB 2.063 40.549 38.460 0.044 0.000 1.199 77 Y HN 0.704 nan 8.280 nan 0.000 0.450 78 L N 3.904 125.111 121.223 -0.026 0.000 2.301 78 L HA 0.484 4.824 4.340 0.000 0.000 0.278 78 L C -0.636 176.050 176.870 -0.307 0.000 1.022 78 L CA -0.719 53.947 54.840 -0.290 0.000 0.854 78 L CB 0.944 42.450 42.059 -0.922 0.000 1.226 78 L HN 0.642 nan 8.230 nan 0.000 0.429 79 Q N 5.078 124.779 119.800 -0.165 0.000 2.314 79 Q HA 0.463 4.803 4.340 0.000 0.000 0.257 79 Q C -1.248 174.603 176.000 -0.249 0.000 0.975 79 Q CA 0.465 56.164 55.803 -0.173 0.000 0.933 79 Q CB 0.846 29.541 28.738 -0.071 0.000 1.195 79 Q HN 0.661 nan 8.270 nan 0.000 0.426 80 M N 4.288 123.646 119.600 -0.403 0.000 2.072 80 M HA 0.452 4.933 4.480 0.000 0.000 0.331 80 M C -0.663 175.536 176.300 -0.167 0.000 1.004 80 M CA -0.598 54.358 55.300 -0.575 0.000 0.952 80 M CB 1.150 33.103 32.600 -1.078 0.000 1.511 80 M HN 0.462 nan 8.290 nan 0.000 0.422 81 N N 0.519 119.270 118.700 0.084 0.000 2.483 81 N HA 0.398 5.138 4.740 0.000 0.000 0.285 81 N C -0.124 175.460 175.510 0.124 0.000 1.210 81 N CA -0.392 52.699 53.050 0.067 0.000 0.931 81 N CB 1.624 40.141 38.487 0.051 0.000 1.220 81 N HN 0.639 nan 8.380 nan 0.000 0.542 82 S N -0.240 115.495 115.700 0.059 0.000 3.491 82 S HA -0.180 4.290 4.470 0.000 0.000 0.371 82 S C 0.267 174.913 174.600 0.076 0.000 0.980 82 S CA 0.177 58.408 58.200 0.050 0.000 1.204 82 S CB -1.630 61.592 63.200 0.036 0.000 0.915 82 S HN 0.357 nan 8.310 nan 0.000 0.482 83 L N 1.071 122.338 121.223 0.072 0.000 2.485 83 L HA 0.197 4.537 4.340 0.000 0.000 0.275 83 L C 0.876 177.778 176.870 0.054 0.000 1.207 83 L CA 0.537 55.428 54.840 0.084 0.000 0.855 83 L CB 0.298 42.370 42.059 0.021 0.000 1.114 83 L HN 0.385 nan 8.230 nan 0.000 0.485 84 K N 2.636 123.076 120.400 0.067 0.000 2.400 84 K HA 0.478 4.798 4.320 0.000 0.000 0.246 84 K C -2.320 174.308 176.600 0.046 0.000 0.995 84 K CA -1.878 54.434 56.287 0.042 0.000 0.840 84 K CB 1.635 34.154 32.500 0.032 0.000 1.293 84 K HN 0.097 nan 8.250 nan 0.000 0.445 85 P HA -0.215 nan 4.420 nan 0.000 0.218 85 P C 0.331 177.659 177.300 0.045 0.000 1.146 85 P CA 1.500 64.620 63.100 0.033 0.000 0.813 85 P CB 0.185 31.897 31.700 0.021 0.000 0.778 86 E N -0.227 120.000 120.200 0.045 0.000 2.333 86 E HA -0.124 4.226 4.350 0.000 0.000 0.198 86 E C 1.475 178.125 176.600 0.083 0.000 1.007 86 E CA 0.818 57.246 56.400 0.048 0.000 0.845 86 E CB -0.609 29.109 29.700 0.030 0.000 0.766 86 E HN 0.347 nan 8.360 nan 0.000 0.507 87 D N 0.108 120.582 120.400 0.123 0.000 2.355 87 D HA -0.021 4.619 4.640 0.000 0.000 0.218 87 D C 0.026 176.476 176.300 0.250 0.000 1.004 87 D CA 0.432 54.567 54.000 0.225 0.000 0.880 87 D CB 0.029 40.992 40.800 0.273 0.000 0.911 87 D HN 0.045 nan 8.370 nan 0.000 0.528 88 T N 0.952 115.595 114.554 0.148 0.000 2.871 88 T HA 0.421 4.771 4.350 0.000 0.000 0.296 88 T C 0.647 175.439 174.700 0.153 0.000 0.998 88 T CA 0.327 62.507 62.100 0.132 0.000 1.162 88 T CB 1.139 70.049 68.868 0.070 0.000 0.947 88 T HN 0.263 nan 8.240 nan 0.000 0.536 89 G N 2.197 111.116 108.800 0.200 0.000 2.327 89 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 89 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 89 G C -1.640 173.367 174.900 0.178 0.000 1.290 89 G CA -1.077 44.102 45.100 0.133 0.000 0.857 89 G HN 0.686 nan 8.290 nan 0.000 0.520 90 I N 0.730 121.334 120.570 0.057 0.000 2.331 90 I HA 0.390 4.560 4.170 0.000 0.000 0.292 90 I C -0.874 175.176 176.117 -0.112 0.000 0.998 90 I CA -0.617 60.667 61.300 -0.026 0.000 1.267 90 I CB 1.176 39.084 38.000 -0.154 0.000 1.386 90 I HN 0.330 nan 8.210 nan 0.000 0.476 91 Y N 5.866 126.073 120.300 -0.155 0.000 2.330 91 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 91 Y C -0.588 175.353 175.900 0.069 0.000 1.036 91 Y CA -0.572 57.575 58.100 0.079 0.000 1.125 91 Y CB 0.972 39.495 38.460 0.105 0.000 1.194 91 Y HN 0.323 nan 8.280 nan 0.000 0.469 92 Y N 1.400 121.991 120.300 0.485 0.000 2.429 92 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 92 Y C -0.021 175.928 175.900 0.082 0.000 1.004 92 Y CA -0.991 57.297 58.100 0.313 0.000 1.075 92 Y CB 1.514 40.164 38.460 0.316 0.000 1.214 92 Y HN 0.619 nan 8.280 nan 0.000 0.455 93 c N 2.872 121.354 118.600 -0.196 0.000 2.365 93 c HA 0.944 5.514 4.570 0.000 0.000 0.351 93 c C -0.171 173.642 174.090 -0.461 0.000 1.240 93 c CA -0.202 55.681 56.329 -0.742 0.000 2.062 93 c CB -0.778 41.169 42.510 -0.939 0.000 2.387 93 c HN 0.905 nan 8.230 nan 0.000 0.537 94 A N 3.557 126.010 122.820 -0.612 0.000 2.486 94 A HA 0.809 5.129 4.320 0.000 0.000 0.300 94 A C -0.249 177.090 177.584 -0.409 0.000 1.048 94 A CA -0.242 51.296 52.037 -0.832 0.000 0.696 94 A CB 1.412 19.262 19.000 -1.916 0.000 1.278 94 A HN 1.132 nan 8.150 nan 0.000 0.405 95 T N -0.350 113.982 114.554 -0.371 0.000 2.859 95 T HA 0.835 5.185 4.350 0.000 0.000 0.281 95 T C 0.262 174.411 174.700 -0.918 0.000 1.005 95 T CA 0.046 61.899 62.100 -0.411 0.000 1.025 95 T CB 1.696 70.371 68.868 -0.322 0.000 0.977 95 T HN 1.787 nan 8.240 nan 0.000 0.458 96 G N 0.688 108.943 108.800 -0.908 0.000 2.782 96 G HA2 0.571 4.531 3.960 0.000 0.000 0.304 96 G HA3 0.571 4.531 3.960 0.000 0.000 0.304 96 G C -0.587 174.081 174.900 -0.387 0.000 1.315 96 G CA -0.668 43.769 45.100 -1.106 0.000 0.791 96 G HN 0.929 nan 8.290 nan 0.000 0.519 97 N N -1.383 117.241 118.700 -0.127 0.000 2.193 97 N HA 0.135 4.875 4.740 0.000 0.000 0.236 97 N C 0.094 175.646 175.510 0.070 0.000 1.347 97 N CA -0.217 52.877 53.050 0.073 0.000 0.812 97 N CB 1.170 39.794 38.487 0.228 0.000 1.297 97 N HN 0.445 nan 8.380 nan 0.000 0.499 98 S N 0.815 116.476 115.700 -0.066 0.000 2.576 98 S HA 0.166 4.637 4.470 0.000 0.000 0.276 98 S C 1.251 175.827 174.600 -0.040 0.000 1.339 98 S CA -0.436 57.727 58.200 -0.062 0.000 1.039 98 S CB 1.224 64.340 63.200 -0.140 0.000 0.902 98 S HN 0.276 nan 8.310 nan 0.000 0.516 99 V N 2.740 122.578 119.914 -0.126 0.000 3.621 99 V HA 0.457 4.577 4.120 0.000 0.000 0.285 99 V C 0.599 176.537 176.094 -0.261 0.000 1.346 99 V CA 0.005 62.114 62.300 -0.318 0.000 1.104 99 V CB -0.566 31.037 31.823 -0.366 0.000 0.913 99 V HN 0.728 nan 8.190 nan 0.000 0.432 100 R N 0.883 121.267 120.500 -0.193 0.000 3.436 100 R HA 0.500 4.840 4.340 0.000 0.000 0.247 100 R C 0.795 176.928 176.300 -0.278 0.000 1.434 100 R CA -0.330 55.642 56.100 -0.213 0.000 1.543 100 R CB 0.738 30.942 30.300 -0.159 0.000 1.289 100 R HN 0.394 nan 8.270 nan 0.000 0.664 101 L N 0.615 121.654 121.223 -0.307 0.000 2.079 101 L HA -0.208 4.132 4.340 0.000 0.000 0.210 101 L C 2.328 178.637 176.870 -0.935 0.000 1.081 101 L CA 1.543 56.120 54.840 -0.439 0.000 0.752 101 L CB -0.375 41.542 42.059 -0.237 0.000 0.896 101 L HN 0.525 nan 8.230 nan 0.000 0.433 102 A N -0.250 121.921 122.820 -1.083 0.000 2.172 102 A HA -0.136 4.184 4.320 0.000 0.000 0.216 102 A C 2.409 179.568 177.584 -0.709 0.000 1.154 102 A CA 1.515 52.790 52.037 -1.270 0.000 0.701 102 A CB -0.398 18.006 19.000 -0.994 0.000 0.789 102 A HN 0.538 nan 8.150 nan 0.000 0.465 103 S N -3.350 112.063 115.700 -0.478 0.000 2.503 103 S HA -0.002 4.468 4.470 0.000 0.000 0.217 103 S C 0.614 175.287 174.600 0.122 0.000 0.999 103 S CA 0.612 58.742 58.200 -0.118 0.000 0.914 103 S CB -0.896 62.273 63.200 -0.053 0.000 0.782 103 S HN 0.829 nan 8.310 nan 0.000 0.520 104 W N 1.805 123.214 121.300 0.182 0.000 4.141 104 W HA -0.189 4.472 4.660 0.000 0.000 0.336 104 W C -0.048 176.766 176.519 0.492 0.000 1.258 104 W CA 0.345 57.928 57.345 0.397 0.000 0.747 104 W CB -2.390 27.291 29.460 0.369 0.000 2.338 104 W HN 0.411 nan 8.180 nan 0.000 1.410 105 E N -0.224 120.205 120.200 0.382 0.000 2.259 105 E HA 0.622 4.973 4.350 0.000 0.000 0.257 105 E C 1.253 177.900 176.600 0.078 0.000 0.998 105 E CA -0.463 56.106 56.400 0.282 0.000 0.866 105 E CB 1.159 30.954 29.700 0.158 0.000 1.220 105 E HN 0.068 nan 8.360 nan 0.000 0.415 106 G N 0.178 109.019 108.800 0.067 0.000 2.157 106 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 106 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 106 G C -0.506 174.266 174.900 -0.213 0.000 0.979 106 G CA -0.064 45.002 45.100 -0.058 0.000 0.650 106 G HN 0.388 nan 8.290 nan 0.000 0.529 107 Y N 0.283 120.587 120.300 0.007 0.000 2.335 107 Y HA 0.467 5.017 4.550 0.000 0.000 0.331 107 Y C 1.384 177.228 175.900 -0.094 0.000 1.094 107 Y CA -0.014 57.933 58.100 -0.254 0.000 1.253 107 Y CB 0.481 38.711 38.460 -0.382 0.000 1.203 107 Y HN 0.244 nan 8.280 nan 0.000 0.508 108 F N 0.063 120.075 119.950 0.103 0.000 2.706 108 F HA 0.399 4.927 4.527 0.000 0.000 0.313 108 F C -1.008 174.927 175.800 0.225 0.000 1.096 108 F CA -1.187 56.903 58.000 0.149 0.000 1.219 108 F CB -0.241 38.813 39.000 0.091 0.000 1.051 108 F HN 0.309 nan 8.300 nan 0.000 0.568 109 Y N -0.150 120.134 120.300 -0.026 0.000 2.521 109 Y HA 0.503 5.053 4.550 0.000 0.000 0.332 109 Y C -2.338 173.425 175.900 -0.227 0.000 1.121 109 Y CA -1.813 56.325 58.100 0.064 0.000 1.037 109 Y CB 1.230 39.771 38.460 0.136 0.000 1.330 109 Y HN 0.040 nan 8.280 nan 0.000 0.452 110 W N 3.700 124.592 121.300 -0.680 0.000 2.819 110 W HA 0.705 5.365 4.660 0.000 0.000 0.337 110 W C 0.262 176.534 176.519 -0.412 0.000 1.077 110 W CA -0.912 56.166 57.345 -0.444 0.000 1.226 110 W CB 1.980 31.203 29.460 -0.395 0.000 1.419 110 W HN 0.849 nan 8.180 nan 0.000 0.502 111 G N 0.658 109.501 108.800 0.071 0.000 2.599 111 G HA2 0.137 4.097 3.960 0.000 0.000 0.264 111 G HA3 0.137 4.097 3.960 0.000 0.000 0.264 111 G C 0.294 175.324 174.900 0.216 0.000 1.200 111 G CA -0.424 44.743 45.100 0.112 0.000 0.896 111 G HN 0.622 nan 8.290 nan 0.000 0.536 112 Q N -0.343 119.553 119.800 0.159 0.000 2.435 112 Q HA 0.211 4.551 4.340 0.000 0.000 0.207 112 Q C 1.184 177.277 176.000 0.155 0.000 0.956 112 Q CA 0.707 56.609 55.803 0.166 0.000 0.917 112 Q CB 0.194 28.990 28.738 0.097 0.000 0.997 112 Q HN 0.994 nan 8.270 nan 0.000 0.497 113 G N 0.480 109.302 108.800 0.037 0.000 2.675 113 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 113 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 113 G C -0.699 174.118 174.900 -0.137 0.000 1.215 113 G CA -0.676 44.205 45.100 -0.365 0.000 0.777 113 G HN 0.022 nan 8.290 nan 0.000 0.638 114 T N 1.292 115.785 114.554 -0.101 0.000 2.921 114 T HA 0.552 4.902 4.350 0.000 0.000 0.297 114 T C -0.071 174.630 174.700 0.002 0.000 1.013 114 T CA -0.492 61.608 62.100 -0.000 0.000 0.990 114 T CB 1.897 70.811 68.868 0.077 0.000 1.023 114 T HN 0.850 nan 8.240 nan 0.000 0.447 115 Q N 2.122 121.918 119.800 -0.006 0.000 2.304 115 Q HA 0.513 4.853 4.340 0.000 0.000 0.260 115 Q C -1.230 174.762 176.000 -0.013 0.000 0.965 115 Q CA -0.138 55.671 55.803 0.010 0.000 0.898 115 Q CB 0.624 29.363 28.738 0.001 0.000 1.196 115 Q HN 0.489 nan 8.270 nan 0.000 0.402 116 V N 4.300 124.223 119.914 0.015 0.000 2.483 116 V HA 0.513 4.633 4.120 0.000 0.000 0.297 116 V C -0.731 175.361 176.094 -0.003 0.000 1.027 116 V CA -0.628 61.627 62.300 -0.075 0.000 0.855 116 V CB 2.136 33.792 31.823 -0.278 0.000 0.995 116 V HN 0.885 nan 8.190 nan 0.000 0.424 117 T N 4.430 118.968 114.554 -0.027 0.000 2.840 117 T HA 0.564 4.914 4.350 0.000 0.000 0.287 117 T C -0.562 174.129 174.700 -0.015 0.000 0.991 117 T CA -0.402 61.696 62.100 -0.003 0.000 0.964 117 T CB 1.640 70.506 68.868 -0.003 0.000 0.954 117 T HN 0.308 nan 8.240 nan 0.000 0.438 118 V N 3.872 123.787 119.914 0.002 0.000 2.384 118 V HA 0.519 4.639 4.120 0.000 0.000 0.287 118 V C 0.697 176.793 176.094 0.003 0.000 1.020 118 V CA -0.818 61.481 62.300 -0.002 0.000 0.850 118 V CB 1.437 33.266 31.823 0.010 0.000 0.987 118 V HN 1.067 nan 8.190 nan 0.000 0.436 119 S N 3.858 119.556 115.700 -0.003 0.000 2.652 119 S HA 0.850 5.320 4.470 0.000 0.000 0.267 119 S C 0.564 175.165 174.600 0.001 0.000 1.201 119 S CA 0.282 58.482 58.200 -0.001 0.000 0.996 119 S CB 0.999 64.196 63.200 -0.005 0.000 1.054 119 S HN 2.366 nan 8.310 nan 0.000 0.561 120 S N 0.000 115.700 115.700 0.000 0.000 2.498 120 S HA 0.000 4.470 4.470 0.000 0.000 0.327 120 S CA 0.000 58.200 58.200 0.001 0.000 1.107 120 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517