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 2avi_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.635 176.600 0.058 0.000 0.988 3 K CA 0.000 56.315 56.287 0.046 0.000 0.838 3 K CB 0.000 32.522 32.500 0.036 0.000 1.064 4 c N 3.337 121.979 118.600 0.069 0.000 2.303 4 c HA 0.726 5.293 4.570 -0.005 0.000 0.341 4 c C -0.055 174.082 174.090 0.078 0.000 1.244 4 c CA -0.061 56.324 56.329 0.094 0.000 1.765 4 c CB -0.312 42.264 42.510 0.110 0.000 2.379 4 c HN 0.639 nan 8.230 nan 0.000 0.530 5 S N 4.180 119.936 115.700 0.094 0.000 2.489 5 S HA 0.506 4.973 4.470 -0.005 0.000 0.291 5 S C 0.549 175.227 174.600 0.130 0.000 1.151 5 S CA -0.654 57.587 58.200 0.069 0.000 1.082 5 S CB 1.079 64.303 63.200 0.041 0.000 1.019 5 S HN 0.784 nan 8.310 nan 0.000 0.492 6 L N 4.113 125.319 121.223 -0.029 0.000 2.307 6 L HA 0.260 4.598 4.340 -0.005 0.000 0.211 6 L C 1.210 178.070 176.870 -0.017 0.000 1.099 6 L CA 1.195 55.926 54.840 -0.183 0.000 0.816 6 L CB -0.770 40.926 42.059 -0.605 0.000 0.952 6 L HN 0.668 nan 8.230 nan 0.000 0.455 7 T N 0.902 115.422 114.554 -0.057 0.000 2.831 7 T HA 0.462 4.809 4.350 -0.005 0.000 0.291 7 T C 0.395 175.093 174.700 -0.003 0.000 0.981 7 T CA 0.761 62.827 62.100 -0.056 0.000 1.174 7 T CB -0.131 68.700 68.868 -0.061 0.000 0.929 7 T HN 0.579 nan 8.240 nan 0.000 0.532 8 G N 2.673 111.461 108.800 -0.020 0.000 2.369 8 G HA2 0.207 4.164 3.960 -0.005 0.000 0.293 8 G HA3 0.207 4.164 3.960 -0.005 0.000 0.293 8 G C -1.698 173.057 174.900 -0.243 0.000 1.301 8 G CA -1.099 43.883 45.100 -0.198 0.000 0.913 8 G HN 0.566 nan 8.290 nan 0.000 0.540 9 K N -0.351 119.803 120.400 -0.410 0.000 2.156 9 K HA 0.567 4.885 4.320 -0.005 0.000 0.271 9 K C -1.104 175.190 176.600 -0.510 0.000 0.995 9 K CA -0.275 55.841 56.287 -0.285 0.000 0.890 9 K CB 1.462 33.843 32.500 -0.200 0.000 1.073 9 K HN 0.449 nan 8.250 nan 0.000 0.454 10 W N -0.038 121.194 121.300 -0.114 0.000 2.992 10 W HA 0.446 5.105 4.660 -0.001 0.000 0.342 10 W C 0.044 176.599 176.519 0.060 0.000 1.176 10 W CA -0.590 56.737 57.345 -0.030 0.000 1.118 10 W CB 1.821 31.210 29.460 -0.118 0.000 1.457 10 W HN 0.360 nan 8.180 nan 0.000 0.573 11 T N 1.046 115.869 114.554 0.449 0.000 2.868 11 T HA 0.525 4.872 4.350 -0.005 0.000 0.306 11 T C -1.147 173.745 174.700 0.320 0.000 1.224 11 T CA -0.594 61.686 62.100 0.301 0.000 1.012 11 T CB 0.994 69.943 68.868 0.136 0.000 1.221 11 T HN 0.562 nan 8.240 nan 0.000 0.499 12 N N 0.675 119.419 118.700 0.073 0.000 3.038 12 N HA 0.383 5.120 4.740 -0.005 0.000 0.307 12 N C 0.731 176.206 175.510 -0.059 0.000 1.441 12 N CA -0.395 52.557 53.050 -0.164 0.000 0.772 12 N CB 0.384 38.402 38.487 -0.782 0.000 1.651 12 N HN 0.584 nan 8.380 nan 0.000 0.593 13 D N -0.228 120.135 120.400 -0.061 0.000 2.123 13 D HA -0.164 4.473 4.640 -0.005 0.000 0.196 13 D C 1.436 177.746 176.300 0.017 0.000 0.992 13 D CA 1.061 55.063 54.000 0.002 0.000 0.833 13 D CB -0.277 40.537 40.800 0.022 0.000 0.954 13 D HN 0.282 nan 8.370 nan 0.000 0.455 14 L N 0.120 121.355 121.223 0.020 0.000 2.275 14 L HA 0.123 4.460 4.340 -0.005 0.000 0.215 14 L C 2.114 179.004 176.870 0.033 0.000 1.119 14 L CA 1.653 56.518 54.840 0.041 0.000 0.790 14 L CB -1.024 41.075 42.059 0.066 0.000 0.919 14 L HN 0.526 nan 8.230 nan 0.000 0.443 15 G N -2.194 106.621 108.800 0.025 0.000 2.168 15 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.197 15 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.197 15 G C 0.456 175.376 174.900 0.034 0.000 0.997 15 G CA 0.229 45.346 45.100 0.027 0.000 0.658 15 G HN 0.299 nan 8.290 nan 0.000 0.513 16 S N 0.782 116.514 115.700 0.052 0.000 2.592 16 S HA 0.607 5.074 4.470 -0.005 0.000 0.271 16 S C 0.178 174.792 174.600 0.023 0.000 1.326 16 S CA -0.408 57.821 58.200 0.048 0.000 1.024 16 S CB 0.982 64.272 63.200 0.150 0.000 0.921 16 S HN 0.425 nan 8.310 nan 0.000 0.527 17 N N 1.509 120.161 118.700 -0.080 0.000 2.319 17 N HA 0.681 5.418 4.740 -0.005 0.000 0.305 17 N C -0.800 174.556 175.510 -0.257 0.000 1.103 17 N CA -0.537 52.473 53.050 -0.067 0.000 0.815 17 N CB 1.774 40.232 38.487 -0.048 0.000 1.288 17 N HN 0.671 nan 8.380 nan 0.000 0.493 18 M N -1.422 118.081 119.600 -0.161 0.000 2.421 18 M HA 0.540 5.018 4.480 -0.005 0.000 0.287 18 M C -1.435 174.796 176.300 -0.115 0.000 1.183 18 M CA -0.492 54.645 55.300 -0.273 0.000 0.916 18 M CB 2.131 34.462 32.600 -0.448 0.000 1.701 18 M HN 0.083 nan 8.290 nan 0.000 0.470 19 T N 3.851 118.319 114.554 -0.144 0.000 2.809 19 T HA 0.707 5.055 4.350 -0.005 0.000 0.284 19 T C -0.539 174.066 174.700 -0.157 0.000 0.992 19 T CA -0.398 61.642 62.100 -0.099 0.000 0.957 19 T CB 0.755 69.567 68.868 -0.093 0.000 0.942 19 T HN 0.625 nan 8.240 nan 0.000 0.439 20 I N 1.855 122.334 120.570 -0.152 0.000 2.607 20 I HA 0.655 4.822 4.170 -0.005 0.000 0.305 20 I C 1.036 177.059 176.117 -0.157 0.000 0.995 20 I CA -0.537 60.608 61.300 -0.258 0.000 1.148 20 I CB 1.931 39.619 38.000 -0.521 0.000 1.323 20 I HN 0.748 nan 8.210 nan 0.000 0.461 21 G N 2.403 111.126 108.800 -0.127 0.000 3.019 21 G HA2 0.634 4.591 3.960 -0.005 0.000 0.152 21 G HA3 0.634 4.591 3.960 -0.005 0.000 0.152 21 G C -0.664 174.201 174.900 -0.058 0.000 1.320 21 G CA -0.498 44.559 45.100 -0.072 0.000 1.013 21 G HN 0.720 nan 8.290 nan 0.000 0.593 22 A N -0.032 122.778 122.820 -0.016 0.000 2.444 22 A HA 0.448 4.765 4.320 -0.005 0.000 0.273 22 A C 0.385 178.001 177.584 0.053 0.000 1.136 22 A CA -0.102 51.938 52.037 0.005 0.000 0.799 22 A CB -0.011 18.994 19.000 0.009 0.000 1.081 22 A HN 1.657 nan 8.150 nan 0.000 0.509 23 V N 5.403 125.356 119.914 0.064 0.000 2.405 23 V HA 0.261 4.378 4.120 -0.005 0.000 0.264 23 V C 0.466 176.622 176.094 0.103 0.000 1.048 23 V CA -0.834 61.563 62.300 0.161 0.000 0.966 23 V CB 0.082 32.030 31.823 0.208 0.000 1.015 23 V HN 0.995 nan 8.190 nan 0.000 0.477 24 N N 5.029 123.784 118.700 0.092 0.000 2.326 24 N HA 0.024 4.761 4.740 -0.005 0.000 0.239 24 N C 1.344 176.884 175.510 0.050 0.000 1.301 24 N CA 0.584 53.668 53.050 0.056 0.000 0.909 24 N CB 1.007 39.519 38.487 0.042 0.000 1.156 24 N HN 0.863 nan 8.380 nan 0.000 0.462 25 S N 0.986 116.706 115.700 0.034 0.000 2.389 25 S HA -0.251 4.216 4.470 -0.005 0.000 0.231 25 S C 1.518 176.135 174.600 0.028 0.000 1.052 25 S CA 1.167 59.385 58.200 0.029 0.000 1.053 25 S CB -0.448 62.764 63.200 0.020 0.000 0.886 25 S HN 0.694 nan 8.310 nan 0.000 0.456 26 R N 1.364 121.878 120.500 0.023 0.000 2.346 26 R HA 0.132 4.469 4.340 -0.005 0.000 0.199 26 R C 1.682 177.993 176.300 0.019 0.000 1.015 26 R CA 0.501 56.610 56.100 0.015 0.000 1.058 26 R CB -0.697 29.606 30.300 0.005 0.000 0.921 26 R HN 0.737 nan 8.270 nan 0.000 0.475 27 G N 1.144 109.970 108.800 0.043 0.000 2.179 27 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.260 27 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.260 27 G C -0.175 174.754 174.900 0.049 0.000 0.977 27 G CA 0.303 45.443 45.100 0.067 0.000 0.641 27 G HN 0.450 nan 8.290 nan 0.000 0.533 28 E N -0.269 119.934 120.200 0.006 0.000 2.349 28 E HA 0.636 4.983 4.350 -0.005 0.000 0.265 28 E C 0.017 176.662 176.600 0.076 0.000 1.064 28 E CA -0.154 56.200 56.400 -0.077 0.000 0.886 28 E CB 0.649 30.314 29.700 -0.059 0.000 1.036 28 E HN 0.700 nan 8.360 nan 0.000 0.413 29 F N -1.994 117.957 119.950 0.002 0.000 2.668 29 F HA 0.628 5.154 4.527 -0.002 0.000 0.309 29 F C -0.857 174.910 175.800 -0.055 0.000 1.117 29 F CA -0.986 56.992 58.000 -0.038 0.000 0.951 29 F CB 1.450 40.400 39.000 -0.082 0.000 1.323 29 F HN 0.138 nan 8.300 nan 0.000 0.451 30 T N 0.674 115.347 114.554 0.198 0.000 2.893 30 T HA 0.844 5.192 4.350 -0.005 0.000 0.293 30 T C -0.316 174.346 174.700 -0.062 0.000 1.027 30 T CA -0.452 61.654 62.100 0.009 0.000 0.988 30 T CB 1.792 70.675 68.868 0.025 0.000 1.043 30 T HN 1.221 nan 8.240 nan 0.000 0.461 31 G N 0.952 109.640 108.800 -0.186 0.000 2.682 31 G HA2 0.717 4.674 3.960 -0.005 0.000 0.303 31 G HA3 0.717 4.674 3.960 -0.005 0.000 0.303 31 G C -1.159 173.628 174.900 -0.189 0.000 1.341 31 G CA -0.725 44.263 45.100 -0.187 0.000 0.784 31 G HN 0.794 nan 8.290 nan 0.000 0.497 32 T N -1.990 112.476 114.554 -0.147 0.000 2.908 32 T HA 0.637 4.985 4.350 -0.005 0.000 0.290 32 T C -1.626 173.029 174.700 -0.075 0.000 1.034 32 T CA -0.526 61.521 62.100 -0.089 0.000 1.010 32 T CB 2.344 71.180 68.868 -0.053 0.000 1.068 32 T HN 0.494 nan 8.240 nan 0.000 0.481 33 Y N 0.683 120.937 120.300 -0.075 0.000 2.338 33 Y HA 0.482 5.029 4.550 -0.004 0.000 0.333 33 Y C -0.488 175.504 175.900 0.152 0.000 0.968 33 Y CA -0.559 57.549 58.100 0.013 0.000 1.123 33 Y CB 1.939 40.384 38.460 -0.025 0.000 1.165 33 Y HN 0.777 nan 8.280 nan 0.000 0.452 34 T N 4.374 118.847 114.554 -0.135 0.000 3.154 34 T HA 0.112 4.460 4.350 -0.005 0.000 0.381 34 T C -0.071 174.667 174.700 0.063 0.000 1.368 34 T CA -0.377 61.756 62.100 0.055 0.000 1.155 34 T CB 0.384 69.248 68.868 -0.006 0.000 1.120 34 T HN 0.657 nan 8.240 nan 0.000 0.570 35 T N 1.847 116.599 114.554 0.330 0.000 2.926 35 T HA 0.398 4.745 4.350 -0.005 0.000 0.307 35 T C 1.154 175.920 174.700 0.109 0.000 1.059 35 T CA -0.174 62.123 62.100 0.329 0.000 1.122 35 T CB 0.384 69.514 68.868 0.437 0.000 0.972 35 T HN 0.595 nan 8.240 nan 0.000 0.545 36 A N 3.968 126.834 122.820 0.078 0.000 2.387 36 A HA 0.568 4.886 4.320 -0.005 0.000 0.234 36 A C 0.226 177.808 177.584 -0.003 0.000 1.253 36 A CA -0.162 51.886 52.037 0.019 0.000 0.894 36 A CB 0.452 19.466 19.000 0.024 0.000 0.963 36 A HN 0.604 nan 8.150 nan 0.000 0.508 37 V N -1.213 118.699 119.914 -0.004 0.000 3.048 37 V HA 0.674 4.791 4.120 -0.005 0.000 0.303 37 V C -1.074 174.974 176.094 -0.075 0.000 1.214 37 V CA 0.015 62.295 62.300 -0.033 0.000 0.984 37 V CB 2.415 34.233 31.823 -0.007 0.000 1.054 37 V HN 0.249 nan 8.190 nan 0.000 0.430 38 T N 2.903 117.409 114.554 -0.081 0.000 2.923 38 T HA 0.656 5.003 4.350 -0.005 0.000 0.311 38 T C 0.589 175.251 174.700 -0.063 0.000 1.183 38 T CA 0.455 62.507 62.100 -0.080 0.000 1.020 38 T CB 1.874 70.735 68.868 -0.013 0.000 1.165 38 T HN 1.076 nan 8.240 nan 0.000 0.482 39 A N 2.556 125.323 122.820 -0.089 0.000 2.072 39 A HA 0.298 4.615 4.320 -0.005 0.000 0.216 39 A C 1.351 178.913 177.584 -0.037 0.000 1.156 39 A CA 1.056 53.054 52.037 -0.064 0.000 0.701 39 A CB -0.386 18.561 19.000 -0.088 0.000 0.816 39 A HN 0.766 nan 8.150 nan 0.000 0.458 40 T N -1.417 113.128 114.554 -0.016 0.000 2.907 40 T HA 0.332 4.679 4.350 -0.005 0.000 0.284 40 T C 1.285 176.002 174.700 0.029 0.000 1.004 40 T CA 0.314 62.423 62.100 0.014 0.000 1.063 40 T CB 1.343 70.237 68.868 0.044 0.000 0.992 40 T HN 0.352 nan 8.240 nan 0.000 0.483 41 S N 4.072 119.783 115.700 0.018 0.000 2.474 41 S HA -0.033 4.434 4.470 -0.005 0.000 0.235 41 S C 0.877 175.487 174.600 0.016 0.000 0.997 41 S CA 0.191 58.396 58.200 0.008 0.000 0.949 41 S CB -0.717 62.486 63.200 0.005 0.000 0.766 41 S HN 0.759 nan 8.310 nan 0.000 0.517 42 N N 2.760 121.496 118.700 0.060 0.000 2.239 42 N HA 0.017 4.754 4.740 -0.005 0.000 0.225 42 N C -0.168 175.345 175.510 0.004 0.000 1.283 42 N CA 0.456 53.559 53.050 0.089 0.000 0.868 42 N CB 0.010 38.627 38.487 0.217 0.000 1.098 42 N HN 0.494 nan 8.380 nan 0.000 0.436 43 E N 0.736 120.926 120.200 -0.016 0.000 2.259 43 E HA 0.119 4.466 4.350 -0.005 0.000 0.281 43 E C -0.082 176.315 176.600 -0.338 0.000 1.037 43 E CA -0.513 55.810 56.400 -0.127 0.000 0.854 43 E CB 0.656 30.321 29.700 -0.058 0.000 1.051 43 E HN 0.322 nan 8.360 nan 0.000 0.409 44 I N 3.897 124.099 120.570 -0.615 0.000 2.752 44 I HA -0.063 4.105 4.170 -0.005 0.000 0.287 44 I C 0.430 176.261 176.117 -0.475 0.000 1.188 44 I CA 1.064 61.697 61.300 -1.113 0.000 1.427 44 I CB 0.315 37.913 38.000 -0.670 0.000 1.365 44 I HN 0.279 nan 8.210 nan 0.000 0.585 45 K N 4.328 124.596 120.400 -0.219 0.000 2.498 45 K HA 0.279 4.596 4.320 -0.005 0.000 0.254 45 K C -0.812 175.978 176.600 0.318 0.000 0.933 45 K CA -0.774 55.606 56.287 0.154 0.000 0.806 45 K CB 1.504 34.168 32.500 0.273 0.000 1.301 45 K HN 0.538 nan 8.250 nan 0.000 0.432 46 E N 1.372 121.693 120.200 0.202 0.000 2.452 46 E HA 0.073 4.420 4.350 -0.005 0.000 0.261 46 E C -0.950 175.790 176.600 0.232 0.000 0.987 46 E CA 0.580 57.103 56.400 0.206 0.000 0.926 46 E CB 0.580 30.342 29.700 0.103 0.000 0.934 46 E HN 0.437 nan 8.360 nan 0.000 0.452 47 S N 4.172 120.008 115.700 0.227 0.000 2.570 47 S HA 0.449 4.916 4.470 -0.005 0.000 0.286 47 S C -2.591 171.997 174.600 -0.021 0.000 1.099 47 S CA -1.275 56.986 58.200 0.102 0.000 0.913 47 S CB 1.948 65.186 63.200 0.064 0.000 1.085 47 S HN 0.474 nan 8.310 nan 0.000 0.480 48 P HA 0.225 nan 4.420 nan 0.000 0.267 48 P C -1.086 176.047 177.300 -0.280 0.000 1.200 48 P CA -0.238 62.774 63.100 -0.146 0.000 0.772 48 P CB 0.397 32.096 31.700 -0.003 0.000 0.855 49 L N 3.573 124.518 121.223 -0.463 0.000 2.409 49 L HA 0.483 4.820 4.340 -0.005 0.000 0.272 49 L C -1.199 175.261 176.870 -0.683 0.000 0.980 49 L CA -0.535 54.049 54.840 -0.426 0.000 0.826 49 L CB 1.172 43.011 42.059 -0.367 0.000 1.268 49 L HN 0.433 nan 8.230 nan 0.000 0.407 50 H N 4.802 123.873 119.070 0.002 0.000 2.953 50 H HA 0.466 5.020 4.556 -0.004 0.000 0.290 50 H C -0.138 175.155 175.328 -0.059 0.000 1.113 50 H CA -0.255 55.770 56.048 -0.037 0.000 1.454 50 H CB 1.709 31.444 29.762 -0.046 0.000 1.525 50 H HN 0.869 nan 8.280 nan 0.000 0.505 51 G N 0.307 108.972 108.800 -0.226 0.000 3.107 51 G HA2 0.531 4.488 3.960 -0.005 0.000 0.232 51 G HA3 0.531 4.488 3.960 -0.005 0.000 0.232 51 G C -0.806 173.484 174.900 -1.016 0.000 1.339 51 G CA -0.703 44.122 45.100 -0.458 0.000 1.033 51 G HN 0.393 nan 8.290 nan 0.000 0.567 52 T N -0.403 113.599 114.554 -0.920 0.000 3.289 52 T HA 0.384 4.731 4.350 -0.005 0.000 0.370 52 T C -1.649 173.043 174.700 -0.013 0.000 1.546 52 T CA -0.563 61.228 62.100 -0.514 0.000 1.144 52 T CB 1.296 70.029 68.868 -0.225 0.000 1.379 52 T HN 0.808 nan 8.240 nan 0.000 0.478 53 E N 3.761 124.067 120.200 0.177 0.000 2.166 53 E HA 0.452 4.800 4.350 -0.005 0.000 0.275 53 E C -0.114 176.571 176.600 0.141 0.000 0.941 53 E CA -0.968 55.605 56.400 0.289 0.000 0.784 53 E CB 1.012 30.931 29.700 0.364 0.000 1.115 53 E HN 0.454 nan 8.360 nan 0.000 0.399 54 N N 2.401 121.167 118.700 0.109 0.000 2.454 54 N HA -0.035 4.702 4.740 -0.005 0.000 0.254 54 N C -0.199 175.345 175.510 0.057 0.000 1.228 54 N CA 0.839 53.923 53.050 0.056 0.000 0.900 54 N CB 0.913 39.418 38.487 0.030 0.000 1.089 54 N HN 0.735 nan 8.380 nan 0.000 0.449 55 T N 0.994 115.572 114.554 0.040 0.000 3.339 55 T HA 0.206 4.553 4.350 -0.005 0.000 0.292 55 T C 1.809 176.524 174.700 0.025 0.000 1.012 55 T CA -0.524 61.598 62.100 0.037 0.000 0.937 55 T CB 0.057 68.948 68.868 0.038 0.000 1.164 55 T HN 0.300 nan 8.240 nan 0.000 0.509 56 I N 2.804 123.385 120.570 0.020 0.000 2.069 56 I HA -0.088 4.079 4.170 -0.005 0.000 0.237 56 I C 1.170 177.296 176.117 0.015 0.000 1.053 56 I CA 1.233 62.542 61.300 0.014 0.000 1.311 56 I CB -0.770 37.236 38.000 0.010 0.000 1.030 56 I HN 0.355 nan 8.210 nan 0.000 0.398 57 N N 0.769 119.479 118.700 0.016 0.000 2.458 57 N HA 0.091 4.828 4.740 -0.005 0.000 0.274 57 N C -0.213 175.309 175.510 0.019 0.000 1.242 57 N CA -0.087 52.973 53.050 0.016 0.000 0.904 57 N CB 0.297 38.793 38.487 0.015 0.000 1.206 57 N HN 0.149 nan 8.380 nan 0.000 0.510 58 K N 0.266 120.679 120.400 0.022 0.000 3.078 58 K HA -0.237 4.081 4.320 -0.005 0.000 0.261 58 K C -0.181 176.435 176.600 0.027 0.000 0.947 58 K CA 0.489 56.791 56.287 0.025 0.000 0.702 58 K CB -0.826 31.687 32.500 0.022 0.000 1.318 58 K HN 0.247 nan 8.250 nan 0.000 0.473 59 R N 0.427 120.943 120.500 0.027 0.000 2.504 59 R HA -0.066 4.271 4.340 -0.005 0.000 0.291 59 R C 1.548 177.867 176.300 0.032 0.000 0.974 59 R CA 1.243 57.359 56.100 0.027 0.000 1.077 59 R CB 0.360 30.672 30.300 0.021 0.000 0.926 59 R HN 0.442 nan 8.270 nan 0.000 0.407 60 T N 0.535 115.109 114.554 0.033 0.000 2.867 60 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 60 T C 0.846 175.571 174.700 0.042 0.000 1.057 60 T CA 1.051 63.174 62.100 0.040 0.000 1.136 60 T CB 0.178 69.073 68.868 0.045 0.000 0.874 60 T HN 0.556 nan 8.240 nan 0.000 0.466 61 Q N 2.284 122.101 119.800 0.028 0.000 2.788 61 Q HA 0.313 4.650 4.340 -0.005 0.000 0.285 61 Q C -2.660 173.314 176.000 -0.043 0.000 1.063 61 Q CA -2.128 53.674 55.803 -0.002 0.000 0.958 61 Q CB 1.494 30.231 28.738 -0.001 0.000 1.211 61 Q HN 0.439 nan 8.270 nan 0.000 0.478 62 P HA 0.085 nan 4.420 nan 0.000 0.276 62 P C -0.141 177.188 177.300 0.049 0.000 1.261 62 P CA -0.247 62.877 63.100 0.040 0.000 0.800 62 P CB 1.177 32.930 31.700 0.088 0.000 1.066 63 T N 0.678 115.252 114.554 0.034 0.000 2.902 63 T HA 0.668 5.015 4.350 -0.005 0.000 0.283 63 T C -0.595 174.152 174.700 0.078 0.000 1.009 63 T CA -0.197 61.876 62.100 -0.046 0.000 1.051 63 T CB -0.220 68.597 68.868 -0.086 0.000 0.999 63 T HN 0.364 nan 8.240 nan 0.000 0.474 64 F N 0.005 119.976 119.950 0.035 0.000 2.715 64 F HA 0.881 5.406 4.527 -0.004 0.000 0.318 64 F C -0.374 175.485 175.800 0.099 0.000 1.141 64 F CA -1.229 56.839 58.000 0.113 0.000 0.950 64 F CB 1.180 40.317 39.000 0.228 0.000 1.374 64 F HN 0.753 nan 8.300 nan 0.000 0.477 65 G N 0.793 109.792 108.800 0.332 0.000 2.768 65 G HA2 0.607 4.565 3.960 -0.005 0.000 0.297 65 G HA3 0.607 4.565 3.960 -0.005 0.000 0.297 65 G C -2.199 172.875 174.900 0.291 0.000 1.430 65 G CA -0.733 44.465 45.100 0.164 0.000 1.030 65 G HN 1.158 nan 8.290 nan 0.000 0.553 66 F N -0.686 119.407 119.950 0.239 0.000 2.629 66 F HA 0.898 5.423 4.527 -0.005 0.000 0.316 66 F C -0.471 175.405 175.800 0.127 0.000 1.081 66 F CA -1.415 56.667 58.000 0.137 0.000 0.954 66 F CB 1.741 40.857 39.000 0.193 0.000 1.337 66 F HN 0.365 nan 8.300 nan 0.000 0.474 67 T N 1.979 116.732 114.554 0.332 0.000 2.809 67 T HA 0.558 4.905 4.350 -0.005 0.000 0.284 67 T C -0.881 173.885 174.700 0.109 0.000 0.992 67 T CA -0.612 61.596 62.100 0.181 0.000 0.957 67 T CB 1.387 70.313 68.868 0.096 0.000 0.942 67 T HN 0.585 nan 8.240 nan 0.000 0.439 68 V N 4.150 124.052 119.914 -0.020 0.000 2.406 68 V HA 0.314 4.431 4.120 -0.005 0.000 0.272 68 V C 0.664 176.380 176.094 -0.630 0.000 1.043 68 V CA -0.785 61.267 62.300 -0.413 0.000 0.915 68 V CB 0.821 32.166 31.823 -0.796 0.000 0.988 68 V HN 0.878 nan 8.190 nan 0.000 0.466 69 N N 4.927 123.344 118.700 -0.471 0.000 2.767 69 N HA 0.206 4.943 4.740 -0.005 0.000 0.238 69 N C -0.577 174.720 175.510 -0.354 0.000 1.083 69 N CA -0.654 52.204 53.050 -0.319 0.000 0.964 69 N CB 0.372 38.807 38.487 -0.086 0.000 1.252 69 N HN 0.688 nan 8.380 nan 0.000 0.512 70 W N 2.853 124.109 121.300 -0.075 0.000 2.385 70 W HA -0.013 4.644 4.660 -0.005 0.000 0.336 70 W C 1.307 177.727 176.519 -0.165 0.000 1.351 70 W CA -0.668 56.552 57.345 -0.208 0.000 1.295 70 W CB 0.513 29.687 29.460 -0.476 0.000 1.239 70 W HN 0.323 nan 8.180 nan 0.000 0.565 71 K N 2.328 122.834 120.400 0.176 0.000 2.393 71 K HA 0.085 4.402 4.320 -0.005 0.000 0.193 71 K C 0.765 177.495 176.600 0.216 0.000 1.026 71 K CA 0.289 56.680 56.287 0.172 0.000 1.064 71 K CB -0.120 32.499 32.500 0.199 0.000 0.833 71 K HN 0.520 nan 8.250 nan 0.000 0.521 72 F N -1.379 118.691 119.950 0.199 0.000 2.668 72 F HA 0.452 4.976 4.527 -0.005 0.000 0.301 72 F C -0.183 175.671 175.800 0.091 0.000 1.106 72 F CA -0.887 57.186 58.000 0.121 0.000 1.289 72 F CB -0.076 38.983 39.000 0.098 0.000 1.006 72 F HN -0.158 nan 8.300 nan 0.000 0.535 73 S N -1.241 114.327 115.700 -0.219 0.000 2.611 73 S HA 0.329 4.796 4.470 -0.005 0.000 0.268 73 S C -0.372 174.191 174.600 -0.062 0.000 1.156 73 S CA -0.986 57.115 58.200 -0.165 0.000 0.817 73 S CB 1.355 64.343 63.200 -0.354 0.000 1.122 73 S HN 0.281 nan 8.310 nan 0.000 0.466 74 E N 0.978 121.157 120.200 -0.034 0.000 2.368 74 E HA 0.227 4.574 4.350 -0.005 0.000 0.188 74 E C 0.028 176.636 176.600 0.015 0.000 1.061 74 E CA -0.128 56.270 56.400 -0.003 0.000 0.933 74 E CB 0.169 29.867 29.700 -0.004 0.000 1.091 74 E HN 0.612 nan 8.360 nan 0.000 0.458 75 S N -0.077 115.646 115.700 0.039 0.000 2.718 75 S HA 0.604 5.071 4.470 -0.005 0.000 0.300 75 S C 0.100 174.851 174.600 0.253 0.000 1.117 75 S CA -0.734 57.532 58.200 0.110 0.000 1.002 75 S CB 2.037 65.267 63.200 0.050 0.000 1.092 75 S HN -0.098 nan 8.310 nan 0.000 0.542 76 T N 1.171 115.853 114.554 0.213 0.000 2.912 76 T HA 0.654 5.001 4.350 -0.005 0.000 0.299 76 T C -1.048 173.764 174.700 0.187 0.000 1.052 76 T CA -0.491 61.688 62.100 0.133 0.000 0.996 76 T CB 1.878 70.770 68.868 0.040 0.000 1.070 76 T HN 0.667 nan 8.240 nan 0.000 0.465 77 T N 2.200 116.850 114.554 0.160 0.000 2.861 77 T HA 0.661 5.009 4.350 -0.005 0.000 0.287 77 T C -0.417 174.335 174.700 0.087 0.000 1.003 77 T CA -0.700 61.496 62.100 0.159 0.000 0.977 77 T CB 1.289 70.341 68.868 0.307 0.000 0.996 77 T HN 0.609 nan 8.240 nan 0.000 0.448 78 V N 0.691 120.619 119.914 0.023 0.000 2.487 78 V HA 0.814 4.931 4.120 -0.005 0.000 0.298 78 V C -1.251 174.818 176.094 -0.042 0.000 1.028 78 V CA -1.019 61.301 62.300 0.033 0.000 0.860 78 V CB 0.863 32.694 31.823 0.014 0.000 0.991 78 V HN 0.698 nan 8.190 nan 0.000 0.427 79 F N 2.034 121.795 119.950 -0.315 0.000 2.469 79 F HA 0.835 5.360 4.527 -0.003 0.000 0.332 79 F C 0.709 176.305 175.800 -0.340 0.000 1.103 79 F CA -0.228 57.554 58.000 -0.363 0.000 0.979 79 F CB 2.527 41.031 39.000 -0.827 0.000 1.137 79 F HN 0.675 nan 8.300 nan 0.000 0.463 80 T N 0.735 115.263 114.554 -0.042 0.000 2.900 80 T HA 0.873 5.220 4.350 -0.005 0.000 0.295 80 T C -0.114 174.422 174.700 -0.274 0.000 1.044 80 T CA -0.871 61.106 62.100 -0.205 0.000 0.995 80 T CB 2.021 70.795 68.868 -0.157 0.000 1.072 80 T HN 0.952 nan 8.240 nan 0.000 0.473 81 G N 0.378 108.777 108.800 -0.668 0.000 2.474 81 G HA2 0.597 4.555 3.960 -0.005 0.000 0.234 81 G HA3 0.597 4.555 3.960 -0.005 0.000 0.234 81 G C -2.150 172.293 174.900 -0.762 0.000 1.204 81 G CA -0.568 44.205 45.100 -0.545 0.000 0.939 81 G HN 0.793 nan 8.290 nan 0.000 0.491 82 Q N -1.472 118.098 119.800 -0.383 0.000 2.438 82 Q HA 0.438 4.775 4.340 -0.005 0.000 0.272 82 Q C -1.672 174.298 176.000 -0.049 0.000 0.994 82 Q CA -0.669 54.969 55.803 -0.275 0.000 0.887 82 Q CB 2.318 30.714 28.738 -0.569 0.000 1.432 82 Q HN 0.770 nan 8.270 nan 0.000 0.392 83 c N 4.473 123.087 118.600 0.023 0.000 2.416 83 c HA 0.494 5.062 4.570 -0.005 0.000 0.355 83 c C -0.767 173.291 174.090 -0.054 0.000 1.211 83 c CA -0.132 56.224 56.329 0.044 0.000 1.699 83 c CB -1.665 40.885 42.510 0.066 0.000 2.310 83 c HN 0.546 nan 8.230 nan 0.000 0.539 84 F N 4.653 124.697 119.950 0.156 0.000 2.483 84 F HA 0.603 5.126 4.527 -0.007 0.000 0.329 84 F C 0.603 176.477 175.800 0.123 0.000 1.064 84 F CA -0.939 57.135 58.000 0.123 0.000 0.986 84 F CB 1.000 40.068 39.000 0.113 0.000 1.218 84 F HN 0.260 nan 8.300 nan 0.000 0.484 85 I N 2.080 122.842 120.570 0.320 0.000 2.503 85 I HA 0.107 4.274 4.170 -0.005 0.000 0.277 85 I C -0.255 175.956 176.117 0.157 0.000 1.078 85 I CA -0.619 60.803 61.300 0.203 0.000 1.184 85 I CB 0.322 38.409 38.000 0.146 0.000 1.353 85 I HN 0.505 nan 8.210 nan 0.000 0.490 86 D N 4.556 125.043 120.400 0.145 0.000 2.749 86 D HA -0.126 4.512 4.640 -0.005 0.000 0.222 86 D C 1.398 177.734 176.300 0.060 0.000 1.131 86 D CA 0.679 54.728 54.000 0.083 0.000 0.845 86 D CB 1.090 41.940 40.800 0.083 0.000 1.196 86 D HN 0.476 nan 8.370 nan 0.000 0.503 87 R N 2.634 123.155 120.500 0.035 0.000 2.134 87 R HA -0.275 4.062 4.340 -0.005 0.000 0.248 87 R C 1.687 178.005 176.300 0.030 0.000 1.143 87 R CA 2.109 58.225 56.100 0.027 0.000 0.957 87 R CB -0.699 29.609 30.300 0.013 0.000 0.867 87 R HN 0.554 nan 8.270 nan 0.000 0.441 88 N N -0.105 118.613 118.700 0.029 0.000 2.519 88 N HA -0.050 4.687 4.740 -0.005 0.000 0.186 88 N C 1.127 176.656 175.510 0.031 0.000 1.062 88 N CA 1.386 54.452 53.050 0.027 0.000 0.910 88 N CB -0.103 38.400 38.487 0.027 0.000 0.958 88 N HN 0.503 nan 8.380 nan 0.000 0.445 89 G N -0.894 107.930 108.800 0.040 0.000 2.192 89 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.193 89 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.193 89 G C -0.317 174.613 174.900 0.050 0.000 0.999 89 G CA 0.060 45.185 45.100 0.041 0.000 0.659 89 G HN 0.721 nan 8.290 nan 0.000 0.503 90 K N 0.264 120.702 120.400 0.063 0.000 2.211 90 K HA 0.793 5.110 4.320 -0.005 0.000 0.237 90 K C -0.448 176.228 176.600 0.126 0.000 1.002 90 K CA -0.979 55.353 56.287 0.076 0.000 0.885 90 K CB 1.824 34.364 32.500 0.067 0.000 1.136 90 K HN 0.112 nan 8.250 nan 0.000 0.448 91 E N 0.702 120.991 120.200 0.147 0.000 2.227 91 E HA 0.268 4.615 4.350 -0.005 0.000 0.282 91 E C -1.385 175.412 176.600 0.328 0.000 1.015 91 E CA -0.721 55.824 56.400 0.242 0.000 0.823 91 E CB 1.876 31.739 29.700 0.272 0.000 1.081 91 E HN 0.318 nan 8.360 nan 0.000 0.396 92 V N 5.518 125.643 119.914 0.352 0.000 2.709 92 V HA 0.390 4.507 4.120 -0.005 0.000 0.308 92 V C -1.391 174.936 176.094 0.389 0.000 1.062 92 V CA -0.705 61.816 62.300 0.368 0.000 0.901 92 V CB 1.357 33.344 31.823 0.274 0.000 1.003 92 V HN 0.578 nan 8.190 nan 0.000 0.425 93 L N 7.256 128.698 121.223 0.365 0.000 2.265 93 L HA 0.602 4.939 4.340 -0.005 0.000 0.289 93 L C -0.429 176.706 176.870 0.442 0.000 1.033 93 L CA -0.754 54.278 54.840 0.319 0.000 0.814 93 L CB 1.547 43.637 42.059 0.052 0.000 1.203 93 L HN 0.553 nan 8.230 nan 0.000 0.423 94 K N 3.180 123.856 120.400 0.461 0.000 2.263 94 K HA 0.507 4.825 4.320 -0.005 0.000 0.272 94 K C 0.011 176.812 176.600 0.336 0.000 1.033 94 K CA -0.331 56.194 56.287 0.397 0.000 0.884 94 K CB 1.825 34.600 32.500 0.460 0.000 1.107 94 K HN 0.648 nan 8.250 nan 0.000 0.460 95 T N -0.681 114.082 114.554 0.347 0.000 2.865 95 T HA 0.731 5.078 4.350 -0.005 0.000 0.294 95 T C -0.143 174.684 174.700 0.212 0.000 1.119 95 T CA -0.987 61.298 62.100 0.309 0.000 1.007 95 T CB 1.668 70.882 68.868 0.577 0.000 1.225 95 T HN 0.325 nan 8.240 nan 0.000 0.515 96 M N 1.934 121.604 119.600 0.117 0.000 2.378 96 M HA 0.443 4.920 4.480 -0.005 0.000 0.289 96 M C -1.667 174.597 176.300 -0.059 0.000 1.136 96 M CA -0.545 54.706 55.300 -0.082 0.000 0.917 96 M CB 2.651 35.175 32.600 -0.127 0.000 1.669 96 M HN 0.896 nan 8.290 nan 0.000 0.461 97 W N 2.906 124.056 121.300 -0.249 0.000 2.820 97 W HA 0.818 5.474 4.660 -0.006 0.000 0.350 97 W C -2.247 174.088 176.519 -0.307 0.000 1.116 97 W CA -1.029 56.023 57.345 -0.487 0.000 1.146 97 W CB 1.191 30.003 29.460 -1.081 0.000 1.433 97 W HN 0.523 nan 8.180 nan 0.000 0.561 98 L N 3.211 124.523 121.223 0.148 0.000 2.406 98 L HA 0.285 4.622 4.340 -0.005 0.000 0.270 98 L C -0.871 176.119 176.870 0.200 0.000 0.982 98 L CA -0.971 53.953 54.840 0.140 0.000 0.843 98 L CB 1.865 43.937 42.059 0.021 0.000 1.225 98 L HN 0.277 nan 8.230 nan 0.000 0.412 99 L N 4.656 126.061 121.223 0.303 0.000 2.260 99 L HA 0.433 4.770 4.340 -0.005 0.000 0.289 99 L C -0.086 176.840 176.870 0.094 0.000 1.057 99 L CA -0.074 54.868 54.840 0.169 0.000 0.811 99 L CB 0.807 42.957 42.059 0.151 0.000 1.184 99 L HN 0.467 nan 8.230 nan 0.000 0.429 100 R N 3.296 123.839 120.500 0.073 0.000 2.229 100 R HA 0.582 4.920 4.340 -0.005 0.000 0.332 100 R C -0.875 175.439 176.300 0.024 0.000 0.989 100 R CA -0.073 56.050 56.100 0.038 0.000 0.842 100 R CB 0.845 31.167 30.300 0.036 0.000 1.119 100 R HN 0.752 nan 8.270 nan 0.000 0.456 101 S N 1.863 117.558 115.700 -0.008 0.000 2.651 101 S HA 0.415 4.882 4.470 -0.005 0.000 0.291 101 S C -0.757 173.826 174.600 -0.028 0.000 1.141 101 S CA -0.828 57.356 58.200 -0.027 0.000 1.027 101 S CB 1.491 64.660 63.200 -0.052 0.000 1.043 101 S HN 0.691 nan 8.310 nan 0.000 0.530 102 S N 1.356 117.040 115.700 -0.026 0.000 2.430 102 S HA 0.497 4.965 4.470 -0.005 0.000 0.289 102 S C 0.108 174.688 174.600 -0.034 0.000 1.143 102 S CA -0.916 57.270 58.200 -0.023 0.000 1.067 102 S CB 0.178 63.371 63.200 -0.013 0.000 0.964 102 S HN 0.607 nan 8.310 nan 0.000 0.485 103 V N 1.008 120.900 119.914 -0.037 0.000 2.743 103 V HA 0.461 4.578 4.120 -0.005 0.000 0.301 103 V C 0.659 176.739 176.094 -0.023 0.000 1.057 103 V CA -0.986 61.288 62.300 -0.044 0.000 1.006 103 V CB 0.764 32.551 31.823 -0.061 0.000 1.024 103 V HN 0.759 nan 8.190 nan 0.000 0.473 104 N N 1.302 119.990 118.700 -0.019 0.000 2.354 104 N HA 0.012 4.749 4.740 -0.005 0.000 0.179 104 N C 0.063 175.573 175.510 -0.000 0.000 1.021 104 N CA 1.235 54.280 53.050 -0.008 0.000 0.887 104 N CB 0.111 38.595 38.487 -0.005 0.000 0.974 104 N HN 1.014 nan 8.380 nan 0.000 0.437 105 D N -0.643 119.758 120.400 0.002 0.000 2.738 105 D HA 0.200 4.837 4.640 -0.005 0.000 0.237 105 D C 0.547 176.859 176.300 0.019 0.000 1.123 105 D CA -0.646 53.362 54.000 0.013 0.000 0.856 105 D CB 1.830 42.642 40.800 0.021 0.000 1.552 105 D HN -0.123 nan 8.370 nan 0.000 0.480 106 I N 2.629 123.213 120.570 0.024 0.000 3.010 106 I HA 0.052 4.219 4.170 -0.005 0.000 0.271 106 I C 1.437 177.590 176.117 0.060 0.000 1.293 106 I CA 1.045 62.365 61.300 0.033 0.000 1.452 106 I CB 0.008 38.026 38.000 0.030 0.000 1.082 106 I HN 0.610 nan 8.210 nan 0.000 0.484 107 G N -0.479 108.362 108.800 0.068 0.000 2.920 107 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.208 107 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.208 107 G C 0.751 175.758 174.900 0.179 0.000 1.159 107 G CA 0.226 45.392 45.100 0.110 0.000 0.784 107 G HN 0.346 nan 8.290 nan 0.000 0.535 108 D N -0.544 119.916 120.400 0.099 0.000 2.469 108 D HA 0.056 4.693 4.640 -0.005 0.000 0.213 108 D C 1.496 177.720 176.300 -0.126 0.000 1.135 108 D CA -0.142 53.864 54.000 0.009 0.000 0.834 108 D CB 0.459 41.230 40.800 -0.049 0.000 1.009 108 D HN 0.250 nan 8.370 nan 0.000 0.507 109 D N 0.524 120.924 120.400 0.000 0.000 2.203 109 D HA -0.199 4.439 4.640 -0.005 0.000 0.199 109 D C 2.002 178.289 176.300 -0.022 0.000 0.997 109 D CA 1.235 55.227 54.000 -0.013 0.000 0.863 109 D CB -0.021 40.805 40.800 0.044 0.000 0.928 109 D HN 0.364 nan 8.370 nan 0.000 0.458 110 W N 1.409 122.710 121.300 0.001 0.000 2.331 110 W HA -0.200 4.457 4.660 -0.005 0.000 0.291 110 W C 0.517 177.036 176.519 0.000 0.000 1.214 110 W CA 1.116 58.461 57.345 -0.001 0.000 1.228 110 W CB -0.598 28.861 29.460 -0.002 0.000 1.135 110 W HN 0.088 nan 8.180 nan 0.000 0.537 111 K N 0.315 120.207 120.400 -0.847 0.000 2.455 111 K HA 0.508 4.825 4.320 -0.005 0.000 0.206 111 K C 1.307 177.690 176.600 -0.362 0.000 1.027 111 K CA 0.674 56.532 56.287 -0.715 0.000 1.113 111 K CB -0.216 31.537 32.500 -1.246 0.000 0.850 111 K HN -0.006 nan 8.250 nan 0.000 0.503 112 A N 0.354 123.030 122.820 -0.240 0.000 2.169 112 A HA 0.101 4.418 4.320 -0.005 0.000 0.212 112 A C 0.323 177.867 177.584 -0.065 0.000 1.153 112 A CA 0.348 52.303 52.037 -0.136 0.000 0.756 112 A CB -0.077 18.862 19.000 -0.102 0.000 0.813 112 A HN 0.226 nan 8.150 nan 0.000 0.471 113 T N 0.761 115.287 114.554 -0.047 0.000 2.770 113 T HA 0.523 4.870 4.350 -0.005 0.000 0.283 113 T C -0.133 174.570 174.700 0.006 0.000 0.988 113 T CA -0.376 61.722 62.100 -0.004 0.000 0.957 113 T CB 1.280 70.151 68.868 0.004 0.000 0.930 113 T HN 0.378 nan 8.240 nan 0.000 0.443 114 R N 1.299 121.831 120.500 0.053 0.000 2.758 114 R HA 0.870 5.207 4.340 -0.005 0.000 0.265 114 R C -1.132 175.174 176.300 0.009 0.000 1.016 114 R CA -0.863 55.278 56.100 0.069 0.000 1.040 114 R CB 1.856 32.266 30.300 0.182 0.000 1.152 114 R HN 0.375 nan 8.270 nan 0.000 0.503 115 V N 0.434 120.227 119.914 -0.202 0.000 2.932 115 V HA 0.861 4.978 4.120 -0.005 0.000 0.307 115 V C -0.790 174.709 176.094 -0.993 0.000 1.147 115 V CA -0.055 61.918 62.300 -0.544 0.000 0.951 115 V CB 2.015 33.652 31.823 -0.310 0.000 1.031 115 V HN 0.940 nan 8.190 nan 0.000 0.426 116 G N 4.330 112.121 108.800 -1.682 0.000 2.554 116 G HA2 0.592 4.550 3.960 -0.005 0.000 0.306 116 G HA3 0.592 4.550 3.960 -0.005 0.000 0.306 116 G C -1.913 172.299 174.900 -1.146 0.000 1.320 116 G CA -0.418 43.829 45.100 -1.421 0.000 0.800 116 G HN 0.747 nan 8.290 nan 0.000 0.481 117 I N -0.326 119.962 120.570 -0.470 0.000 2.910 117 I HA 0.601 4.768 4.170 -0.005 0.000 0.310 117 I C -1.092 175.179 176.117 0.256 0.000 1.043 117 I CA -1.177 60.068 61.300 -0.091 0.000 1.053 117 I CB 2.364 40.347 38.000 -0.029 0.000 1.242 117 I HN 0.652 nan 8.210 nan 0.000 0.452 118 N N 4.238 123.112 118.700 0.289 0.000 2.648 118 N HA 0.363 5.101 4.740 -0.005 0.000 0.272 118 N C -1.636 173.975 175.510 0.168 0.000 1.118 118 N CA -0.470 52.733 53.050 0.254 0.000 0.973 118 N CB 1.679 40.416 38.487 0.416 0.000 1.565 118 N HN 0.275 nan 8.380 nan 0.000 0.542 119 I N 3.204 123.813 120.570 0.066 0.000 2.297 119 I HA 0.369 4.536 4.170 -0.005 0.000 0.291 119 I C -0.601 175.570 176.117 0.090 0.000 1.033 119 I CA -0.265 61.119 61.300 0.140 0.000 1.253 119 I CB 0.226 38.308 38.000 0.136 0.000 1.396 119 I HN 0.286 nan 8.210 nan 0.000 0.476 120 F N 3.796 123.891 119.950 0.241 0.000 2.379 120 F HA 0.611 5.135 4.527 -0.005 0.000 0.332 120 F C 0.826 176.837 175.800 0.353 0.000 1.096 120 F CA -0.151 58.007 58.000 0.263 0.000 1.105 120 F CB 1.716 40.814 39.000 0.163 0.000 1.189 120 F HN 0.294 nan 8.300 nan 0.000 0.515 121 T N 2.221 117.162 114.554 0.645 0.000 2.900 121 T HA 0.303 4.651 4.350 -0.005 0.000 0.303 121 T C -0.615 174.279 174.700 0.323 0.000 1.142 121 T CA -0.915 61.462 62.100 0.463 0.000 1.007 121 T CB 1.445 70.460 68.868 0.246 0.000 1.156 121 T HN 0.332 nan 8.240 nan 0.000 0.490 122 R N 2.515 122.990 120.500 -0.040 0.000 2.446 122 R HA 0.107 4.444 4.340 -0.005 0.000 0.325 122 R C 0.193 176.359 176.300 -0.223 0.000 0.997 122 R CA -0.309 55.519 56.100 -0.454 0.000 1.010 122 R CB -0.042 29.959 30.300 -0.500 0.000 0.946 122 R HN 0.392 nan 8.270 nan 0.000 0.422 123 L N 0.000 121.089 121.223 -0.223 0.000 2.949 123 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 123 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 123 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502