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 1oax_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NLKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS AA 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 0.000 176.564 176.600 -0.060 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 V N 3.268 123.056 119.914 -0.210 0.000 2.572 2 V HA 0.175 4.295 4.120 0.000 0.000 0.291 2 V C -0.193 175.737 176.094 -0.272 0.000 1.039 2 V CA 0.919 62.978 62.300 -0.400 0.000 1.055 2 V CB 1.053 32.160 31.823 -1.193 0.000 0.969 2 V HN 0.211 nan 8.190 nan 0.000 0.482 3 Q N 4.865 124.616 119.800 -0.081 0.000 2.309 3 Q HA 0.598 4.938 4.340 0.000 0.000 0.273 3 Q C -1.602 174.441 176.000 0.070 0.000 1.040 3 Q CA -0.704 55.113 55.803 0.023 0.000 0.834 3 Q CB 2.845 31.604 28.738 0.035 0.000 1.345 3 Q HN 0.591 nan 8.270 nan 0.000 0.414 4 L N 2.220 123.501 121.223 0.097 0.000 2.342 4 L HA 0.424 4.764 4.340 0.000 0.000 0.276 4 L C -0.509 176.405 176.870 0.074 0.000 0.997 4 L CA -0.664 54.229 54.840 0.088 0.000 0.838 4 L CB 1.519 43.631 42.059 0.088 0.000 1.224 4 L HN 0.402 nan 8.230 nan 0.000 0.416 5 Q N 4.153 123.982 119.800 0.049 0.000 2.372 5 Q HA 0.361 4.702 4.340 0.000 0.000 0.259 5 Q C -0.882 175.147 176.000 0.048 0.000 0.993 5 Q CA -0.335 55.498 55.803 0.050 0.000 0.854 5 Q CB 2.558 31.317 28.738 0.036 0.000 1.231 5 Q HN 0.597 nan 8.270 nan 0.000 0.462 6 Q N 0.689 120.528 119.800 0.066 0.000 2.205 6 Q HA 0.375 4.715 4.340 0.000 0.000 0.249 6 Q C 0.244 176.300 176.000 0.094 0.000 0.948 6 Q CA -0.552 55.306 55.803 0.090 0.000 0.895 6 Q CB 1.270 30.066 28.738 0.095 0.000 1.249 6 Q HN 0.632 nan 8.270 nan 0.000 0.458 7 S N 0.160 115.931 115.700 0.118 0.000 2.596 7 S HA 0.334 4.804 4.470 0.000 0.000 0.260 7 S C 0.576 175.224 174.600 0.080 0.000 1.336 7 S CA -0.464 57.794 58.200 0.097 0.000 0.993 7 S CB 0.422 63.688 63.200 0.110 0.000 0.923 7 S HN 0.708 nan 8.310 nan 0.000 0.567 8 G N -0.317 108.522 108.800 0.065 0.000 2.634 8 G HA2 0.510 4.470 3.960 0.000 0.000 0.255 8 G HA3 0.510 4.470 3.960 0.000 0.000 0.255 8 G C 0.270 175.203 174.900 0.055 0.000 1.205 8 G CA -0.539 44.593 45.100 0.054 0.000 0.884 8 G HN 1.280 nan 8.290 nan 0.000 0.549 9 A N 0.069 122.918 122.820 0.048 0.000 2.587 9 A HA 0.397 4.718 4.320 0.000 0.000 0.233 9 A C 0.398 178.010 177.584 0.046 0.000 1.049 9 A CA 0.502 52.567 52.037 0.047 0.000 0.754 9 A CB 0.132 19.155 19.000 0.039 0.000 0.977 9 A HN 0.561 nan 8.150 nan 0.000 0.509 10 E N 0.797 121.027 120.200 0.051 0.000 2.266 10 E HA 0.492 4.842 4.350 0.000 0.000 0.268 10 E C -1.434 175.191 176.600 0.042 0.000 0.879 10 E CA -0.631 55.795 56.400 0.044 0.000 0.762 10 E CB 2.198 31.926 29.700 0.046 0.000 1.199 10 E HN 0.524 nan 8.360 nan 0.000 0.422 11 L N 3.228 124.470 121.223 0.031 0.000 2.471 11 L HA 0.376 4.716 4.340 0.000 0.000 0.263 11 L C -1.085 175.797 176.870 0.020 0.000 0.985 11 L CA -0.713 54.143 54.840 0.027 0.000 0.868 11 L CB 1.197 43.270 42.059 0.023 0.000 1.203 11 L HN 0.398 nan 8.230 nan 0.000 0.429 12 V N 1.642 121.568 119.914 0.021 0.000 2.962 12 V HA 0.611 4.731 4.120 0.000 0.000 0.313 12 V C -0.439 175.663 176.094 0.012 0.000 1.099 12 V CA -1.049 61.258 62.300 0.013 0.000 0.971 12 V CB 2.237 34.065 31.823 0.008 0.000 1.028 12 V HN 0.656 nan 8.190 nan 0.000 0.430 13 K N 2.536 122.940 120.400 0.006 0.000 2.118 13 K HA 0.526 4.846 4.320 0.000 0.000 0.264 13 K C -2.668 173.934 176.600 0.004 0.000 1.000 13 K CA -1.682 54.608 56.287 0.005 0.000 0.929 13 K CB 0.726 33.226 32.500 0.001 0.000 1.021 13 K HN 0.524 nan 8.250 nan 0.000 0.463 14 P HA -0.062 nan 4.420 nan 0.000 0.265 14 P C 0.570 177.868 177.300 -0.004 0.000 1.193 14 P CA 0.888 63.990 63.100 0.003 0.000 0.765 14 P CB 0.546 32.248 31.700 0.003 0.000 0.823 15 G N 1.376 110.172 108.800 -0.007 0.000 2.241 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 15 G C 0.513 175.402 174.900 -0.018 0.000 0.998 15 G CA 0.103 45.195 45.100 -0.013 0.000 0.621 15 G HN 0.846 nan 8.290 nan 0.000 0.519 16 A N -0.166 122.644 122.820 -0.016 0.000 2.249 16 A HA 0.861 5.181 4.320 0.000 0.000 0.281 16 A C 0.700 178.267 177.584 -0.028 0.000 1.127 16 A CA 0.981 53.005 52.037 -0.021 0.000 0.833 16 A CB 0.760 19.750 19.000 -0.016 0.000 1.140 16 A HN 1.035 nan 8.150 nan 0.000 0.502 17 S N -2.283 113.395 115.700 -0.036 0.000 2.648 17 S HA 0.682 5.152 4.470 0.000 0.000 0.305 17 S C -1.164 173.405 174.600 -0.051 0.000 1.094 17 S CA -0.427 57.743 58.200 -0.050 0.000 0.983 17 S CB 1.667 64.832 63.200 -0.058 0.000 1.101 17 S HN 1.166 nan 8.310 nan 0.000 0.514 18 V N 2.020 121.892 119.914 -0.071 0.000 2.851 18 V HA 0.560 4.680 4.120 0.000 0.000 0.307 18 V C -1.484 174.548 176.094 -0.103 0.000 1.129 18 V CA -0.650 61.607 62.300 -0.072 0.000 0.932 18 V CB 2.048 33.836 31.823 -0.059 0.000 1.024 18 V HN 0.785 nan 8.190 nan 0.000 0.426 19 K N 6.596 126.948 120.400 -0.080 0.000 2.425 19 K HA 0.582 4.902 4.320 0.000 0.000 0.259 19 K C -1.380 175.211 176.600 -0.015 0.000 0.978 19 K CA -0.549 55.691 56.287 -0.078 0.000 0.883 19 K CB 1.092 33.541 32.500 -0.085 0.000 1.110 19 K HN 0.680 nan 8.250 nan 0.000 0.436 20 L N 2.880 124.067 121.223 -0.060 0.000 2.325 20 L HA 0.367 4.707 4.340 0.000 0.000 0.279 20 L C 0.395 177.372 176.870 0.178 0.000 1.054 20 L CA -0.659 54.200 54.840 0.031 0.000 0.804 20 L CB 1.650 43.680 42.059 -0.049 0.000 1.200 20 L HN 0.654 nan 8.230 nan 0.000 0.436 21 S N 0.809 116.672 115.700 0.272 0.000 2.607 21 S HA 0.590 5.060 4.470 0.000 0.000 0.303 21 S C -0.731 174.008 174.600 0.232 0.000 1.086 21 S CA -0.802 57.525 58.200 0.211 0.000 0.995 21 S CB 1.977 65.285 63.200 0.181 0.000 1.084 21 S HN 0.723 nan 8.310 nan 0.000 0.507 22 c N 3.003 121.657 118.600 0.091 0.000 2.949 22 c HA 0.552 5.122 4.570 0.000 0.000 0.306 22 c C -0.357 173.708 174.090 -0.042 0.000 1.045 22 c CA -0.605 55.746 56.329 0.036 0.000 1.414 22 c CB -0.726 41.747 42.510 -0.062 0.000 1.854 22 c HN 1.083 nan 8.230 nan 0.000 0.487 23 K N 4.110 124.480 120.400 -0.049 0.000 2.349 23 K HA 0.599 4.919 4.320 0.000 0.000 0.289 23 K C 0.272 176.848 176.600 -0.041 0.000 1.064 23 K CA 0.135 56.369 56.287 -0.089 0.000 0.947 23 K CB 0.681 33.140 32.500 -0.068 0.000 1.007 23 K HN 0.833 nan 8.250 nan 0.000 0.478 24 A N 3.235 126.016 122.820 -0.065 0.000 2.295 24 A HA 0.642 4.962 4.320 0.000 0.000 0.318 24 A C -0.858 176.655 177.584 -0.119 0.000 1.134 24 A CA -0.455 51.598 52.037 0.026 0.000 0.827 24 A CB 0.879 20.018 19.000 0.230 0.000 1.136 24 A HN 0.835 nan 8.150 nan 0.000 0.493 25 S N -0.771 114.889 115.700 -0.066 0.000 2.567 25 S HA 0.652 5.122 4.470 0.000 0.000 0.270 25 S C 0.201 174.798 174.600 -0.004 0.000 1.152 25 S CA 0.030 58.167 58.200 -0.104 0.000 0.835 25 S CB 0.875 64.038 63.200 -0.062 0.000 1.115 25 S HN 2.603 nan 8.310 nan 0.000 0.459 26 G N 0.176 108.965 108.800 -0.019 0.000 2.137 26 G HA2 -0.021 3.940 3.960 0.000 0.000 0.237 26 G HA3 -0.021 3.940 3.960 0.000 0.000 0.237 26 G C -0.319 174.671 174.900 0.151 0.000 1.002 26 G CA 1.088 46.214 45.100 0.043 0.000 0.702 26 G HN 2.246 nan 8.290 nan 0.000 0.515 27 Y N -3.604 116.685 120.300 -0.018 0.000 2.774 27 Y HA 0.624 5.174 4.550 0.000 0.000 0.346 27 Y C -0.214 175.755 175.900 0.115 0.000 1.222 27 Y CA -0.849 57.268 58.100 0.028 0.000 1.088 27 Y CB 0.186 38.608 38.460 -0.064 0.000 1.354 27 Y HN 0.214 nan 8.280 nan 0.000 0.455 28 T N 3.869 118.584 114.554 0.268 0.000 2.775 28 T HA 0.092 4.442 4.350 0.000 0.000 0.287 28 T C 0.613 175.455 174.700 0.236 0.000 0.909 28 T CA -0.021 62.191 62.100 0.187 0.000 1.081 28 T CB -0.286 68.720 68.868 0.231 0.000 0.891 28 T HN 0.602 nan 8.240 nan 0.000 0.544 29 F N 4.059 123.876 119.950 -0.221 0.000 2.085 29 F HA -0.249 4.278 4.527 0.000 0.000 0.299 29 F C 2.570 178.480 175.800 0.184 0.000 1.096 29 F CA 2.324 60.248 58.000 -0.127 0.000 1.227 29 F CB -0.703 38.210 39.000 -0.145 0.000 0.983 29 F HN 0.601 nan 8.300 nan 0.000 0.482 30 T N -3.561 111.080 114.554 0.144 0.000 3.113 30 T HA -0.021 4.329 4.350 0.000 0.000 0.263 30 T C 1.857 176.615 174.700 0.098 0.000 1.143 30 T CA 0.998 63.131 62.100 0.056 0.000 1.090 30 T CB -0.426 68.506 68.868 0.106 0.000 0.922 30 T HN 0.203 nan 8.240 nan 0.000 0.521 31 S N 0.087 115.897 115.700 0.182 0.000 2.558 31 S HA 0.278 4.748 4.470 0.000 0.000 0.217 31 S C -0.584 173.902 174.600 -0.190 0.000 0.975 31 S CA -0.250 57.959 58.200 0.016 0.000 0.912 31 S CB -0.132 63.080 63.200 0.019 0.000 0.776 31 S HN 0.639 nan 8.310 nan 0.000 0.526 32 Y N -0.499 119.888 120.300 0.146 0.000 2.442 32 Y HA 0.407 4.958 4.550 0.000 0.000 0.344 32 Y C -0.500 175.520 175.900 0.199 0.000 0.976 32 Y CA -1.804 56.382 58.100 0.143 0.000 1.040 32 Y CB 0.561 39.073 38.460 0.086 0.000 1.228 32 Y HN 0.084 nan 8.280 nan 0.000 0.451 33 W N 3.190 124.590 121.300 0.167 0.000 2.137 33 W HA 0.311 4.971 4.660 0.000 0.000 0.344 33 W C -0.089 176.357 176.519 -0.121 0.000 1.286 33 W CA -1.072 56.208 57.345 -0.108 0.000 1.240 33 W CB 0.279 29.581 29.460 -0.262 0.000 1.141 33 W HN 0.339 nan 8.180 nan 0.000 0.579 34 M N 2.041 121.650 119.600 0.016 0.000 2.190 34 M HA 0.289 4.769 4.480 0.000 0.000 0.312 34 M C -1.051 175.190 176.300 -0.099 0.000 0.990 34 M CA -0.344 54.931 55.300 -0.043 0.000 0.927 34 M CB 0.972 33.564 32.600 -0.014 0.000 1.571 34 M HN 0.396 nan 8.290 nan 0.000 0.427 35 H N 1.928 121.010 119.070 0.020 0.000 2.544 35 H HA 0.616 5.172 4.556 0.000 0.000 0.342 35 H C -1.570 173.620 175.328 -0.229 0.000 1.185 35 H CA -0.170 55.919 56.048 0.069 0.000 1.264 35 H CB 1.311 31.280 29.762 0.346 0.000 1.607 35 H HN 0.678 nan 8.280 nan 0.000 0.550 36 W N 1.215 122.533 121.300 0.030 0.000 2.785 36 W HA 0.552 5.212 4.660 0.000 0.000 0.333 36 W C -1.312 175.156 176.519 -0.084 0.000 1.062 36 W CA -0.458 56.862 57.345 -0.041 0.000 1.233 36 W CB 1.516 30.924 29.460 -0.086 0.000 1.413 36 W HN 0.202 nan 8.180 nan 0.000 0.489 37 V N 2.774 122.834 119.914 0.244 0.000 2.876 37 V HA 0.509 4.629 4.120 0.000 0.000 0.312 37 V C -0.655 175.629 176.094 0.317 0.000 1.085 37 V CA -1.582 60.852 62.300 0.222 0.000 0.945 37 V CB 2.098 34.062 31.823 0.235 0.000 1.017 37 V HN 0.399 nan 8.190 nan 0.000 0.428 38 K N 2.910 123.421 120.400 0.185 0.000 2.323 38 K HA 0.556 4.876 4.320 0.000 0.000 0.259 38 K C -0.944 175.699 176.600 0.071 0.000 0.947 38 K CA -0.533 55.774 56.287 0.034 0.000 0.819 38 K CB 1.707 34.224 32.500 0.029 0.000 1.109 38 K HN 0.774 nan 8.250 nan 0.000 0.429 39 Q N 4.784 124.598 119.800 0.023 0.000 2.341 39 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 39 Q C -1.194 174.804 176.000 -0.003 0.000 1.013 39 Q CA -0.717 55.141 55.803 0.091 0.000 0.798 39 Q CB 1.271 30.171 28.738 0.270 0.000 1.253 39 Q HN 0.550 nan 8.270 nan 0.000 0.457 40 R N 3.743 124.254 120.500 0.019 0.000 2.711 40 R HA 0.484 4.824 4.340 0.000 0.000 0.284 40 R C -2.510 173.807 176.300 0.027 0.000 0.968 40 R CA -2.095 54.012 56.100 0.012 0.000 0.924 40 R CB 1.536 31.851 30.300 0.025 0.000 1.162 40 R HN 0.495 nan 8.270 nan 0.000 0.465 41 P HA -0.046 nan 4.420 nan 0.000 0.261 41 P C 0.574 177.888 177.300 0.023 0.000 1.183 41 P CA 1.103 64.216 63.100 0.022 0.000 0.761 41 P CB 0.464 32.175 31.700 0.019 0.000 0.785 42 G N 3.420 112.233 108.800 0.021 0.000 2.212 42 G HA2 -0.289 3.671 3.960 0.000 0.000 0.266 42 G HA3 -0.289 3.671 3.960 0.000 0.000 0.266 42 G C 0.932 175.849 174.900 0.029 0.000 0.978 42 G CA -0.160 44.952 45.100 0.021 0.000 0.632 42 G HN 0.518 nan 8.290 nan 0.000 0.537 43 R N 0.569 121.091 120.500 0.037 0.000 2.546 43 R HA 0.440 4.780 4.340 0.000 0.000 0.320 43 R C 1.708 178.042 176.300 0.058 0.000 1.021 43 R CA 0.803 56.934 56.100 0.051 0.000 1.088 43 R CB -0.318 30.020 30.300 0.063 0.000 1.278 43 R HN 1.448 nan 8.270 nan 0.000 0.557 44 G N 1.556 110.381 108.800 0.042 0.000 2.583 44 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 44 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 44 G C -0.287 174.646 174.900 0.055 0.000 1.203 44 G CA -0.012 45.110 45.100 0.037 0.000 0.987 44 G HN 0.220 nan 8.290 nan 0.000 0.554 45 L N 0.422 121.686 121.223 0.067 0.000 2.330 45 L HA 0.749 5.089 4.340 0.000 0.000 0.271 45 L C 0.147 177.106 176.870 0.148 0.000 1.013 45 L CA -0.557 54.348 54.840 0.108 0.000 0.816 45 L CB 2.022 44.139 42.059 0.098 0.000 1.287 45 L HN 0.667 nan 8.230 nan 0.000 0.435 46 E N 1.103 121.409 120.200 0.177 0.000 2.241 46 E HA 0.140 4.490 4.350 0.000 0.000 0.263 46 E C -1.695 175.014 176.600 0.181 0.000 0.882 46 E CA -0.740 55.787 56.400 0.212 0.000 0.769 46 E CB 1.765 31.621 29.700 0.261 0.000 1.185 46 E HN 0.405 nan 8.360 nan 0.000 0.415 47 W N 5.909 127.232 121.300 0.038 0.000 2.308 47 W HA 0.107 4.767 4.660 0.000 0.000 0.324 47 W C 0.137 176.562 176.519 -0.157 0.000 1.387 47 W CA 0.263 57.602 57.345 -0.011 0.000 1.250 47 W CB 0.347 29.828 29.460 0.035 0.000 1.257 47 W HN 0.656 nan 8.180 nan 0.000 0.554 48 I N 4.132 124.248 120.570 -0.757 0.000 2.685 48 I HA 0.351 4.521 4.170 0.000 0.000 0.251 48 I C 1.429 176.918 176.117 -1.046 0.000 1.102 48 I CA 0.854 61.598 61.300 -0.927 0.000 1.442 48 I CB -0.385 37.235 38.000 -0.634 0.000 1.194 48 I HN 0.524 nan 8.210 nan 0.000 0.448 49 G N 0.706 108.617 108.800 -1.481 0.000 2.320 49 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 49 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 49 G C -1.672 172.889 174.900 -0.566 0.000 1.306 49 G CA -0.892 43.283 45.100 -1.542 0.000 0.836 49 G HN 0.246 nan 8.290 nan 0.000 0.517 50 R N -1.150 119.211 120.500 -0.232 0.000 2.795 50 R HA 0.872 5.212 4.340 0.000 0.000 0.275 50 R C -1.141 174.957 176.300 -0.337 0.000 0.981 50 R CA -0.935 55.108 56.100 -0.095 0.000 0.917 50 R CB 2.175 32.414 30.300 -0.102 0.000 1.202 50 R HN 0.730 nan 8.270 nan 0.000 0.469 51 I N 0.580 120.983 120.570 -0.278 0.000 2.846 51 I HA 0.393 4.563 4.170 0.000 0.000 0.307 51 I C -1.190 174.718 176.117 -0.349 0.000 1.053 51 I CA -1.008 60.125 61.300 -0.277 0.000 1.050 51 I CB 2.340 40.285 38.000 -0.092 0.000 1.239 51 I HN 0.775 nan 8.210 nan 0.000 0.439 52 D N 6.788 126.996 120.400 -0.320 0.000 2.414 52 D HA 0.368 5.008 4.640 0.000 0.000 0.232 52 D C -2.119 174.130 176.300 -0.086 0.000 1.070 52 D CA -2.240 51.643 54.000 -0.195 0.000 0.839 52 D CB 2.139 42.797 40.800 -0.237 0.000 1.079 52 D HN 0.171 nan 8.370 nan 0.000 0.521 53 P HA -0.046 nan 4.420 nan 0.000 0.228 53 P C -0.065 177.231 177.300 -0.007 0.000 1.151 53 P CA 0.536 63.562 63.100 -0.123 0.000 0.770 53 P CB 0.161 31.536 31.700 -0.542 0.000 0.786 54 N N 0.111 118.817 118.700 0.010 0.000 2.645 54 N HA 0.372 5.112 4.740 0.000 0.000 0.233 54 N C 0.929 176.450 175.510 0.019 0.000 1.058 54 N CA 0.322 53.394 53.050 0.036 0.000 0.942 54 N CB -0.680 37.839 38.487 0.052 0.000 1.210 54 N HN 0.056 nan 8.380 nan 0.000 0.512 55 G N 1.591 110.403 108.800 0.021 0.000 2.201 55 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 55 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 55 G C 0.839 175.737 174.900 -0.002 0.000 0.994 55 G CA 0.003 45.108 45.100 0.008 0.000 0.644 55 G HN 1.304 nan 8.290 nan 0.000 0.508 56 G N -0.311 108.487 108.800 -0.003 0.000 2.180 56 G HA2 0.153 4.113 3.960 0.000 0.000 0.263 56 G HA3 0.153 4.113 3.960 0.000 0.000 0.263 56 G C 1.374 176.242 174.900 -0.053 0.000 0.989 56 G CA 1.163 46.258 45.100 -0.008 0.000 0.692 56 G HN 2.123 nan 8.290 nan 0.000 0.526 57 G N -0.107 108.638 108.800 -0.092 0.000 2.441 57 G HA2 0.603 4.564 3.960 0.000 0.000 0.243 57 G HA3 0.603 4.564 3.960 0.000 0.000 0.243 57 G C 0.431 175.204 174.900 -0.211 0.000 1.281 57 G CA 1.078 46.101 45.100 -0.128 0.000 0.854 57 G HN 1.389 nan 8.290 nan 0.000 0.560 58 T N -0.865 113.577 114.554 -0.187 0.000 2.916 58 T HA 0.765 5.115 4.350 0.000 0.000 0.292 58 T C -0.697 173.837 174.700 -0.277 0.000 1.064 58 T CA -1.090 60.832 62.100 -0.297 0.000 1.011 58 T CB 2.608 71.310 68.868 -0.277 0.000 1.152 58 T HN 0.403 nan 8.240 nan 0.000 0.510 59 K N 1.230 121.392 120.400 -0.397 0.000 2.553 59 K HA 0.392 4.712 4.320 0.000 0.000 0.250 59 K C -1.885 174.561 176.600 -0.256 0.000 0.953 59 K CA -0.560 55.637 56.287 -0.149 0.000 0.800 59 K CB 2.339 34.831 32.500 -0.014 0.000 1.243 59 K HN 0.716 nan 8.250 nan 0.000 0.435 60 Y N 0.516 120.844 120.300 0.048 0.000 2.485 60 Y HA 0.216 4.767 4.550 0.000 0.000 0.345 60 Y C 0.640 176.630 175.900 0.150 0.000 0.998 60 Y CA -0.943 57.108 58.100 -0.080 0.000 1.059 60 Y CB 1.393 39.824 38.460 -0.049 0.000 1.234 60 Y HN 0.514 nan 8.280 nan 0.000 0.461 61 N N 1.331 120.180 118.700 0.248 0.000 2.411 61 N HA -0.079 4.661 4.740 0.000 0.000 0.261 61 N C 0.888 176.613 175.510 0.358 0.000 1.248 61 N CA 0.352 53.675 53.050 0.454 0.000 0.885 61 N CB 1.124 39.907 38.487 0.493 0.000 1.062 61 N HN 0.745 nan 8.380 nan 0.000 0.471 62 L N 4.498 125.885 121.223 0.274 0.000 2.081 62 L HA -0.121 4.219 4.340 0.000 0.000 0.212 62 L C 2.535 179.468 176.870 0.105 0.000 1.080 62 L CA 2.079 57.016 54.840 0.161 0.000 0.754 62 L CB -1.149 40.981 42.059 0.119 0.000 0.893 62 L HN 0.810 nan 8.230 nan 0.000 0.433 63 K N -1.969 118.501 120.400 0.117 0.000 2.360 63 K HA -0.161 4.159 4.320 0.000 0.000 0.201 63 K C 1.259 177.709 176.600 -0.251 0.000 1.046 63 K CA 1.658 57.906 56.287 -0.066 0.000 0.945 63 K CB -0.162 32.282 32.500 -0.094 0.000 0.750 63 K HN 0.598 nan 8.250 nan 0.000 0.464 64 F N 0.642 120.608 119.950 0.026 0.000 2.668 64 F HA 0.176 4.703 4.527 0.000 0.000 0.301 64 F C 1.400 177.127 175.800 -0.122 0.000 1.106 64 F CA -0.472 57.519 58.000 -0.016 0.000 1.289 64 F CB 0.627 39.640 39.000 0.022 0.000 1.006 64 F HN -0.042 nan 8.300 nan 0.000 0.535 65 K N -1.119 119.266 120.400 -0.025 0.000 2.155 65 K HA 0.002 4.322 4.320 0.000 0.000 0.203 65 K C 1.548 178.002 176.600 -0.243 0.000 1.052 65 K CA 1.399 57.540 56.287 -0.244 0.000 0.948 65 K CB -0.386 32.021 32.500 -0.154 0.000 0.728 65 K HN -0.005 nan 8.250 nan 0.000 0.448 66 S N 0.360 115.974 115.700 -0.143 0.000 2.603 66 S HA 0.045 4.515 4.470 0.000 0.000 0.220 66 S C 1.363 175.896 174.600 -0.111 0.000 0.967 66 S CA 0.607 58.731 58.200 -0.126 0.000 0.920 66 S CB 0.131 63.274 63.200 -0.095 0.000 0.773 66 S HN 0.312 nan 8.310 nan 0.000 0.529 67 K N 1.487 121.831 120.400 -0.094 0.000 2.344 67 K HA 0.430 4.751 4.320 0.000 0.000 0.200 67 K C 0.274 176.845 176.600 -0.049 0.000 1.132 67 K CA 0.514 56.776 56.287 -0.042 0.000 0.935 67 K CB 0.206 32.719 32.500 0.022 0.000 1.089 67 K HN 0.109 nan 8.250 nan 0.000 0.496 68 A N 0.112 122.895 122.820 -0.062 0.000 2.337 68 A HA 0.676 4.996 4.320 0.000 0.000 0.329 68 A C -1.094 176.414 177.584 -0.127 0.000 1.146 68 A CA -0.530 51.462 52.037 -0.074 0.000 0.800 68 A CB 1.366 20.382 19.000 0.026 0.000 1.220 68 A HN 0.154 nan 8.150 nan 0.000 0.472 69 T N 3.036 117.539 114.554 -0.085 0.000 2.906 69 T HA 0.465 4.815 4.350 0.000 0.000 0.302 69 T C -0.608 174.083 174.700 -0.016 0.000 1.002 69 T CA -0.122 61.962 62.100 -0.027 0.000 0.988 69 T CB 0.253 69.076 68.868 -0.075 0.000 0.972 69 T HN 0.469 nan 8.240 nan 0.000 0.447 70 L N 4.140 125.422 121.223 0.098 0.000 2.289 70 L HA 0.727 5.067 4.340 0.000 0.000 0.285 70 L C 0.797 177.701 176.870 0.057 0.000 1.049 70 L CA -0.605 54.233 54.840 -0.004 0.000 0.804 70 L CB 1.148 43.170 42.059 -0.061 0.000 1.195 70 L HN 0.724 nan 8.230 nan 0.000 0.428 71 T N 0.003 114.620 114.554 0.105 0.000 2.841 71 T HA 0.797 5.147 4.350 0.000 0.000 0.296 71 T C -0.523 174.337 174.700 0.267 0.000 1.166 71 T CA -0.774 61.420 62.100 0.156 0.000 1.007 71 T CB 2.073 71.022 68.868 0.134 0.000 1.253 71 T HN 0.413 nan 8.240 nan 0.000 0.511 72 V N -1.764 118.312 119.914 0.270 0.000 3.040 72 V HA 0.869 4.989 4.120 0.000 0.000 0.312 72 V C -1.666 174.624 176.094 0.326 0.000 1.115 72 V CA -0.998 61.515 62.300 0.356 0.000 0.998 72 V CB 1.890 33.962 31.823 0.415 0.000 1.042 72 V HN 1.075 nan 8.190 nan 0.000 0.433 73 D N 0.965 121.543 120.400 0.298 0.000 2.462 73 D HA 0.439 5.079 4.640 0.000 0.000 0.245 73 D C 0.707 177.050 176.300 0.071 0.000 1.122 73 D CA -0.437 53.678 54.000 0.191 0.000 0.864 73 D CB 1.986 42.925 40.800 0.232 0.000 1.098 73 D HN 0.619 nan 8.370 nan 0.000 0.541 74 K N 2.851 123.335 120.400 0.139 0.000 2.026 74 K HA -0.067 4.254 4.320 0.000 0.000 0.208 74 K C -0.884 175.705 176.600 -0.018 0.000 1.048 74 K CA 1.314 57.681 56.287 0.134 0.000 0.929 74 K CB -0.493 32.110 32.500 0.171 0.000 0.713 74 K HN 0.393 nan 8.250 nan 0.000 0.439 75 P HA -0.165 nan 4.420 nan 0.000 0.215 75 P C 1.071 178.318 177.300 -0.088 0.000 1.153 75 P CA 1.549 64.630 63.100 -0.032 0.000 0.853 75 P CB 0.060 31.757 31.700 -0.005 0.000 0.788 76 S N -2.962 112.669 115.700 -0.116 0.000 2.577 76 S HA 0.160 4.631 4.470 0.000 0.000 0.219 76 S C 0.829 175.225 174.600 -0.340 0.000 0.962 76 S CA 0.097 58.203 58.200 -0.156 0.000 0.921 76 S CB -0.915 62.245 63.200 -0.068 0.000 0.789 76 S HN -0.047 nan 8.310 nan 0.000 0.497 77 S N 0.936 116.288 115.700 -0.580 0.000 3.533 77 S HA -0.131 4.339 4.470 0.000 0.000 0.347 77 S C -0.020 173.738 174.600 -1.404 0.000 1.101 77 S CA 1.124 58.530 58.200 -1.324 0.000 1.009 77 S CB -1.986 60.743 63.200 -0.785 0.000 0.916 77 S HN 0.809 nan 8.310 nan 0.000 0.496 78 T N 1.742 115.801 114.554 -0.826 0.000 2.770 78 T HA 0.667 5.017 4.350 0.000 0.000 0.283 78 T C 0.115 174.631 174.700 -0.306 0.000 0.988 78 T CA 0.133 61.938 62.100 -0.492 0.000 0.957 78 T CB 1.690 70.286 68.868 -0.453 0.000 0.930 78 T HN 0.476 nan 8.240 nan 0.000 0.443 79 A N 3.422 126.221 122.820 -0.034 0.000 2.310 79 A HA 0.760 5.080 4.320 0.000 0.000 0.299 79 A C -1.230 176.336 177.584 -0.030 0.000 1.147 79 A CA -0.490 51.648 52.037 0.169 0.000 0.818 79 A CB 0.296 19.546 19.000 0.417 0.000 1.096 79 A HN 0.801 nan 8.150 nan 0.000 0.495 80 Y N 0.286 120.754 120.300 0.280 0.000 2.485 80 Y HA 0.636 5.187 4.550 0.000 0.000 0.345 80 Y C 0.092 175.810 175.900 -0.303 0.000 0.998 80 Y CA -0.689 57.442 58.100 0.053 0.000 1.059 80 Y CB 2.269 40.726 38.460 -0.005 0.000 1.234 80 Y HN 0.689 nan 8.280 nan 0.000 0.461 81 M N 3.415 122.673 119.600 -0.570 0.000 2.151 81 M HA 0.364 4.844 4.480 0.000 0.000 0.290 81 M C -1.471 174.546 176.300 -0.472 0.000 0.965 81 M CA -0.564 54.244 55.300 -0.820 0.000 0.930 81 M CB 1.404 32.978 32.600 -1.710 0.000 1.560 81 M HN 0.819 nan 8.290 nan 0.000 0.438 82 Q N 4.723 124.348 119.800 -0.291 0.000 2.256 82 Q HA 0.614 4.954 4.340 0.000 0.000 0.254 82 Q C -1.921 173.945 176.000 -0.224 0.000 0.916 82 Q CA -0.519 55.155 55.803 -0.215 0.000 0.932 82 Q CB 1.201 29.851 28.738 -0.146 0.000 1.207 82 Q HN 0.833 nan 8.270 nan 0.000 0.426 83 L N 2.809 123.905 121.223 -0.210 0.000 2.334 83 L HA 0.618 4.958 4.340 0.000 0.000 0.276 83 L C -0.297 176.510 176.870 -0.106 0.000 1.014 83 L CA -0.662 54.080 54.840 -0.163 0.000 0.815 83 L CB 1.981 43.920 42.059 -0.199 0.000 1.268 83 L HN 0.801 nan 8.230 nan 0.000 0.428 84 S N -0.510 115.144 115.700 -0.077 0.000 2.667 84 S HA 0.583 5.053 4.470 0.000 0.000 0.292 84 S C -0.099 174.473 174.600 -0.045 0.000 1.126 84 S CA -0.530 57.633 58.200 -0.062 0.000 0.881 84 S CB 1.822 64.981 63.200 -0.069 0.000 1.132 84 S HN 0.594 nan 8.310 nan 0.000 0.492 85 S N 0.060 115.736 115.700 -0.039 0.000 3.631 85 S HA -0.127 4.343 4.470 0.000 0.000 0.366 85 S C 0.117 174.704 174.600 -0.021 0.000 0.993 85 S CA 0.358 58.540 58.200 -0.031 0.000 1.167 85 S CB -2.115 61.063 63.200 -0.037 0.000 0.909 85 S HN 0.675 nan 8.310 nan 0.000 0.478 86 L N 1.455 122.669 121.223 -0.015 0.000 2.456 86 L HA 0.357 4.697 4.340 0.000 0.000 0.272 86 L C 1.238 178.112 176.870 0.007 0.000 1.189 86 L CA 0.588 55.429 54.840 0.002 0.000 0.846 86 L CB 0.498 42.559 42.059 0.005 0.000 1.111 86 L HN 0.591 nan 8.230 nan 0.000 0.475 87 T N -2.613 111.952 114.554 0.019 0.000 2.742 87 T HA 0.223 4.573 4.350 0.000 0.000 0.282 87 T C 0.930 175.650 174.700 0.034 0.000 1.025 87 T CA -0.074 62.037 62.100 0.018 0.000 1.020 87 T CB 1.330 70.202 68.868 0.008 0.000 1.317 87 T HN 0.527 nan 8.240 nan 0.000 0.538 88 S N -0.273 115.444 115.700 0.028 0.000 2.419 88 S HA -0.107 4.363 4.470 0.000 0.000 0.233 88 S C 1.441 176.068 174.600 0.045 0.000 1.016 88 S CA 0.870 59.091 58.200 0.035 0.000 0.974 88 S CB -0.765 62.450 63.200 0.025 0.000 0.786 88 S HN 0.669 nan 8.310 nan 0.000 0.492 89 E N 1.379 121.604 120.200 0.041 0.000 2.333 89 E HA -0.089 4.261 4.350 0.000 0.000 0.198 89 E C 0.894 177.552 176.600 0.096 0.000 1.007 89 E CA 0.859 57.289 56.400 0.050 0.000 0.845 89 E CB -0.272 29.443 29.700 0.024 0.000 0.766 89 E HN 0.682 nan 8.360 nan 0.000 0.507 90 D N 0.291 120.762 120.400 0.118 0.000 2.333 90 D HA 0.001 4.641 4.640 0.000 0.000 0.208 90 D C 0.178 176.621 176.300 0.237 0.000 0.984 90 D CA 0.209 54.338 54.000 0.215 0.000 0.873 90 D CB 0.147 41.052 40.800 0.174 0.000 0.935 90 D HN -0.130 nan 8.370 nan 0.000 0.521 91 S N 0.814 116.595 115.700 0.135 0.000 2.509 91 S HA 0.419 4.889 4.470 0.000 0.000 0.287 91 S C 0.306 174.929 174.600 0.039 0.000 1.248 91 S CA -0.196 58.064 58.200 0.101 0.000 1.089 91 S CB 0.679 63.916 63.200 0.063 0.000 0.900 91 S HN 0.347 nan 8.310 nan 0.000 0.496 92 A N 3.335 126.144 122.820 -0.018 0.000 2.483 92 A HA 0.630 4.950 4.320 0.000 0.000 0.294 92 A C -1.359 176.071 177.584 -0.256 0.000 1.077 92 A CA -0.767 51.150 52.037 -0.199 0.000 0.633 92 A CB 0.659 19.411 19.000 -0.413 0.000 1.318 92 A HN 0.503 nan 8.150 nan 0.000 0.455 93 V N 0.888 120.631 119.914 -0.284 0.000 2.394 93 V HA 0.494 4.614 4.120 0.000 0.000 0.282 93 V C -1.195 174.620 176.094 -0.464 0.000 1.031 93 V CA -0.137 61.992 62.300 -0.285 0.000 0.881 93 V CB 0.558 32.255 31.823 -0.210 0.000 0.982 93 V HN 0.643 nan 8.190 nan 0.000 0.451 94 Y N 4.005 124.199 120.300 -0.178 0.000 2.341 94 Y HA 0.638 5.188 4.550 0.000 0.000 0.337 94 Y C -0.397 175.396 175.900 -0.178 0.000 1.014 94 Y CA -0.606 57.479 58.100 -0.026 0.000 1.111 94 Y CB 1.450 40.005 38.460 0.158 0.000 1.194 94 Y HN 0.536 nan 8.280 nan 0.000 0.462 95 Y N 1.602 122.088 120.300 0.310 0.000 2.429 95 Y HA 0.521 5.071 4.550 0.000 0.000 0.342 95 Y C 0.113 175.877 175.900 -0.227 0.000 1.004 95 Y CA -1.443 56.726 58.100 0.114 0.000 1.075 95 Y CB 1.287 39.899 38.460 0.253 0.000 1.214 95 Y HN 0.718 nan 8.280 nan 0.000 0.455 96 c N 0.869 119.209 118.600 -0.434 0.000 2.370 96 c HA 0.988 5.558 4.570 0.000 0.000 0.354 96 c C 0.007 173.771 174.090 -0.543 0.000 1.218 96 c CA -0.725 55.074 56.329 -0.883 0.000 2.154 96 c CB -0.036 41.740 42.510 -1.222 0.000 2.391 96 c HN 1.004 nan 8.230 nan 0.000 0.540 97 A N 3.521 125.995 122.820 -0.576 0.000 2.429 97 A HA 0.759 5.079 4.320 0.000 0.000 0.289 97 A C -0.300 177.222 177.584 -0.104 0.000 1.043 97 A CA -0.745 50.908 52.037 -0.641 0.000 0.722 97 A CB 0.822 18.744 19.000 -1.795 0.000 1.243 97 A HN 1.153 nan 8.150 nan 0.000 0.415 98 R N 1.950 122.462 120.500 0.020 0.000 2.528 98 R HA 0.818 5.158 4.340 0.000 0.000 0.271 98 R C -0.210 176.261 176.300 0.286 0.000 1.056 98 R CA -0.460 55.721 56.100 0.134 0.000 1.117 98 R CB 0.979 31.286 30.300 0.011 0.000 1.085 98 R HN 0.722 nan 8.270 nan 0.000 0.530 99 M N 2.749 122.517 119.600 0.280 0.000 2.446 99 M HA 0.342 4.822 4.480 0.000 0.000 0.294 99 M C -1.860 174.554 176.300 0.191 0.000 1.158 99 M CA -0.788 54.638 55.300 0.210 0.000 0.899 99 M CB 2.129 34.826 32.600 0.161 0.000 1.687 99 M HN 0.806 nan 8.290 nan 0.000 0.455 100 W N 6.051 127.158 121.300 -0.322 0.000 2.417 100 W HA 0.316 4.976 4.660 0.000 0.000 0.317 100 W C -1.512 174.617 176.519 -0.651 0.000 1.121 100 W CA -0.327 56.670 57.345 -0.581 0.000 1.208 100 W CB 0.853 29.778 29.460 -0.892 0.000 1.253 100 W HN 0.891 nan 8.180 nan 0.000 0.533 101 Y N 2.974 122.583 120.300 -1.151 0.000 2.563 101 Y HA 0.340 4.890 4.550 0.000 0.000 0.250 101 Y C -0.697 174.553 175.900 -1.082 0.000 1.126 101 Y CA -1.010 56.399 58.100 -1.152 0.000 1.231 101 Y CB -1.075 36.436 38.460 -1.583 0.000 1.288 101 Y HN 0.185 nan 8.280 nan 0.000 0.537 102 Y N 2.603 122.064 120.300 -1.398 0.000 2.587 102 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 102 Y C 1.613 177.328 175.900 -0.308 0.000 1.061 102 Y CA 1.082 58.731 58.100 -0.752 0.000 1.370 102 Y CB 0.835 38.896 38.460 -0.666 0.000 1.163 102 Y HN 0.542 nan 8.280 nan 0.000 0.527 103 G N 2.209 110.899 108.800 -0.184 0.000 2.196 103 G HA2 -0.323 3.637 3.960 0.000 0.000 0.268 103 G HA3 -0.323 3.637 3.960 0.000 0.000 0.268 103 G C 0.270 175.103 174.900 -0.112 0.000 0.975 103 G CA 0.711 45.763 45.100 -0.080 0.000 0.648 103 G HN 0.868 nan 8.290 nan 0.000 0.538 104 T N -1.681 112.709 114.554 -0.273 0.000 2.770 104 T HA 0.535 4.885 4.350 0.000 0.000 0.323 104 T C -2.165 172.272 174.700 -0.439 0.000 1.683 104 T CA -0.493 61.490 62.100 -0.194 0.000 1.024 104 T CB 0.903 69.835 68.868 0.106 0.000 1.557 104 T HN 0.657 nan 8.240 nan 0.000 0.494 105 Y N 3.060 123.406 120.300 0.076 0.000 2.332 105 Y HA 0.645 5.195 4.550 0.000 0.000 0.326 105 Y C -0.575 175.349 175.900 0.040 0.000 0.978 105 Y CA -0.935 57.155 58.100 -0.017 0.000 1.205 105 Y CB 1.219 39.671 38.460 -0.014 0.000 1.131 105 Y HN 0.665 nan 8.280 nan 0.000 0.462 106 Y N 0.146 120.541 120.300 0.158 0.000 2.524 106 Y HA 0.788 5.338 4.550 0.000 0.000 0.347 106 Y C -1.474 174.482 175.900 0.092 0.000 1.005 106 Y CA -2.854 55.307 58.100 0.101 0.000 1.025 106 Y CB 0.761 39.292 38.460 0.119 0.000 1.275 106 Y HN 0.318 nan 8.280 nan 0.000 0.460 107 F N 2.495 122.741 119.950 0.493 0.000 2.406 107 F HA 0.320 4.847 4.527 0.000 0.000 0.327 107 F C 0.613 176.722 175.800 0.514 0.000 1.153 107 F CA 0.331 58.602 58.000 0.452 0.000 1.218 107 F CB 0.901 40.200 39.000 0.499 0.000 1.215 107 F HN 0.771 nan 8.300 nan 0.000 0.570 108 D N -0.904 119.857 120.400 0.602 0.000 3.000 108 D HA 0.077 4.717 4.640 0.000 0.000 0.190 108 D C -0.799 175.656 176.300 0.259 0.000 1.503 108 D CA -0.027 54.179 54.000 0.343 0.000 1.496 108 D CB -0.621 40.334 40.800 0.258 0.000 1.163 108 D HN 0.315 nan 8.370 nan 0.000 0.231 109 Y N -0.275 120.159 120.300 0.223 0.000 2.319 109 Y HA 0.410 4.960 4.550 0.000 0.000 0.328 109 Y C -0.279 175.769 175.900 0.247 0.000 1.133 109 Y CA -0.451 57.768 58.100 0.197 0.000 1.265 109 Y CB 0.719 39.203 38.460 0.040 0.000 1.218 109 Y HN 0.063 nan 8.280 nan 0.000 0.508 110 W N 1.072 122.450 121.300 0.129 0.000 2.689 110 W HA 0.621 5.281 4.660 0.000 0.000 0.340 110 W C 0.291 176.875 176.519 0.108 0.000 1.060 110 W CA -1.254 56.134 57.345 0.071 0.000 1.218 110 W CB 1.400 30.834 29.460 -0.043 0.000 1.410 110 W HN 0.652 nan 8.180 nan 0.000 0.528 111 G N 1.330 110.307 108.800 0.295 0.000 2.599 111 G HA2 0.184 4.144 3.960 0.000 0.000 0.264 111 G HA3 0.184 4.144 3.960 0.000 0.000 0.264 111 G C 0.744 175.851 174.900 0.345 0.000 1.200 111 G CA -0.325 44.919 45.100 0.239 0.000 0.896 111 G HN 0.537 nan 8.290 nan 0.000 0.536 112 Q N -0.066 119.880 119.800 0.243 0.000 2.224 112 Q HA 0.197 4.537 4.340 0.000 0.000 0.203 112 Q C 0.864 177.029 176.000 0.275 0.000 0.970 112 Q CA 1.393 57.341 55.803 0.241 0.000 0.865 112 Q CB -0.340 28.485 28.738 0.146 0.000 0.922 112 Q HN 1.833 nan 8.270 nan 0.000 0.445 113 G N -0.285 108.595 108.800 0.133 0.000 2.617 113 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 113 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 113 G C -1.036 173.806 174.900 -0.097 0.000 1.214 113 G CA -0.302 44.658 45.100 -0.233 0.000 0.796 113 G HN 0.213 nan 8.290 nan 0.000 0.654 114 T N 1.373 115.867 114.554 -0.100 0.000 2.881 114 T HA 0.694 5.044 4.350 0.000 0.000 0.290 114 T C 0.091 174.815 174.700 0.039 0.000 1.000 114 T CA -0.218 61.900 62.100 0.030 0.000 0.978 114 T CB 1.772 70.716 68.868 0.125 0.000 0.997 114 T HN 0.750 nan 8.240 nan 0.000 0.443 115 T N 3.529 118.109 114.554 0.043 0.000 2.806 115 T HA 0.550 4.900 4.350 0.000 0.000 0.290 115 T C -0.597 174.163 174.700 0.100 0.000 0.966 115 T CA -0.475 61.655 62.100 0.050 0.000 1.060 115 T CB 0.635 69.519 68.868 0.027 0.000 0.927 115 T HN 0.281 nan 8.240 nan 0.000 0.485 116 L N 3.726 125.036 121.223 0.144 0.000 2.341 116 L HA 0.595 4.935 4.340 0.000 0.000 0.278 116 L C -0.363 176.572 176.870 0.108 0.000 1.005 116 L CA -0.017 54.914 54.840 0.152 0.000 0.818 116 L CB 1.866 44.084 42.059 0.265 0.000 1.259 116 L HN 0.580 nan 8.230 nan 0.000 0.418 117 T N 4.358 118.958 114.554 0.076 0.000 2.815 117 T HA 0.453 4.803 4.350 0.000 0.000 0.289 117 T C -0.693 174.039 174.700 0.052 0.000 1.000 117 T CA -0.374 61.761 62.100 0.058 0.000 0.958 117 T CB 1.299 70.192 68.868 0.041 0.000 0.944 117 T HN 0.290 nan 8.240 nan 0.000 0.442 118 V N 3.640 123.585 119.914 0.052 0.000 2.353 118 V HA 0.562 4.682 4.120 0.000 0.000 0.264 118 V C 0.323 176.434 176.094 0.029 0.000 1.049 118 V CA -0.275 62.049 62.300 0.040 0.000 0.896 118 V CB 0.884 32.733 31.823 0.044 0.000 1.025 118 V HN 0.884 nan 8.190 nan 0.000 0.475 119 S N 3.842 119.556 115.700 0.023 0.000 2.571 119 S HA 0.534 5.004 4.470 0.000 0.000 0.284 119 S C -0.167 174.441 174.600 0.013 0.000 1.128 119 S CA -0.504 57.707 58.200 0.018 0.000 0.970 119 S CB 1.689 64.901 63.200 0.019 0.000 1.039 119 S HN 0.667 nan 8.310 nan 0.000 0.485 120 S N 2.935 118.642 115.700 0.011 0.000 2.576 120 S HA 0.500 4.970 4.470 0.000 0.000 0.276 120 S C 0.288 174.893 174.600 0.007 0.000 1.339 120 S CA -0.376 57.828 58.200 0.007 0.000 1.039 120 S CB 0.939 64.142 63.200 0.006 0.000 0.902 120 S HN 0.975 nan 8.310 nan 0.000 0.516 121 A N 2.358 125.181 122.820 0.005 0.000 2.376 121 A HA 0.612 4.932 4.320 0.000 0.000 0.298 121 A C 0.806 178.392 177.584 0.004 0.000 1.271 121 A CA -0.539 51.501 52.037 0.004 0.000 0.926 121 A CB -0.628 18.374 19.000 0.003 0.000 1.141 121 A HN 1.050 nan 8.150 nan 0.000 0.539 122 A N 0.000 122.823 122.820 0.004 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.039 52.037 0.004 0.000 0.836 122 A CB 0.000 19.003 19.000 0.005 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486