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 2fhn_1_X DATA FIRST_RESID 4 DATA SEQUENCE cSLTGKWTNN LGSIMTIRAV NSRGEFTGTY LTAVADNPGN ITLSPLLGIQ DATA SEQUENCE HKRASQPTFG FTVHWNFSES TTVFTGQcFI DRNGKEVLKT MWLLRSSVND DATA SEQUENCE ISYDWIATRV GYNNFTRL 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.106 174.090 0.027 0.000 1.270 4 c CA 0.000 56.367 56.329 0.062 0.000 1.963 4 c CB 0.000 42.544 42.510 0.056 0.000 2.134 5 S N 0.884 116.599 115.700 0.024 0.000 2.475 5 S HA 0.529 4.999 4.470 0.000 0.000 0.281 5 S C 0.854 175.437 174.600 -0.029 0.000 1.198 5 S CA -0.425 57.761 58.200 -0.023 0.000 1.063 5 S CB 0.586 63.776 63.200 -0.018 0.000 0.972 5 S HN 0.511 nan 8.310 nan 0.000 0.486 6 L N 4.571 125.669 121.223 -0.209 0.000 2.456 6 L HA 0.077 4.417 4.340 0.000 0.000 0.224 6 L C 1.429 178.250 176.870 -0.083 0.000 1.148 6 L CA 0.992 55.644 54.840 -0.314 0.000 0.825 6 L CB -1.013 40.454 42.059 -0.987 0.000 0.937 6 L HN 0.657 nan 8.230 nan 0.000 0.450 7 T N 0.544 115.030 114.554 -0.113 0.000 2.891 7 T HA 0.395 4.746 4.350 0.000 0.000 0.296 7 T C 0.622 175.297 174.700 -0.041 0.000 1.025 7 T CA 0.887 62.945 62.100 -0.069 0.000 1.149 7 T CB -0.014 68.817 68.868 -0.062 0.000 1.007 7 T HN 0.625 nan 8.240 nan 0.000 0.528 8 G N 2.641 111.398 108.800 -0.072 0.000 2.331 8 G HA2 0.066 4.026 3.960 0.000 0.000 0.402 8 G HA3 0.066 4.026 3.960 0.000 0.000 0.402 8 G C -1.546 173.232 174.900 -0.203 0.000 1.275 8 G CA -1.072 43.915 45.100 -0.188 0.000 1.003 8 G HN 0.674 nan 8.290 nan 0.000 0.500 9 K N -0.655 119.539 120.400 -0.344 0.000 2.164 9 K HA 0.632 4.953 4.320 0.000 0.000 0.258 9 K C -1.306 175.049 176.600 -0.408 0.000 0.951 9 K CA -0.414 55.736 56.287 -0.229 0.000 0.844 9 K CB 1.842 34.251 32.500 -0.151 0.000 1.099 9 K HN 0.465 nan 8.250 nan 0.000 0.435 10 W N 0.132 121.391 121.300 -0.070 0.000 3.032 10 W HA 0.346 5.006 4.660 -0.000 0.000 0.335 10 W C -0.107 176.468 176.519 0.093 0.000 1.154 10 W CA -0.621 56.739 57.345 0.024 0.000 1.204 10 W CB 2.064 31.531 29.460 0.011 0.000 1.416 10 W HN 0.341 nan 8.180 nan 0.000 0.521 11 T N 2.039 116.818 114.554 0.374 0.000 2.908 11 T HA 0.546 4.896 4.350 0.000 0.000 0.290 11 T C -0.534 174.255 174.700 0.148 0.000 1.034 11 T CA -0.548 61.676 62.100 0.206 0.000 1.010 11 T CB 0.691 69.613 68.868 0.091 0.000 1.068 11 T HN 0.510 nan 8.240 nan 0.000 0.481 12 N N 1.875 120.512 118.700 -0.105 0.000 2.619 12 N HA 0.332 5.072 4.740 0.000 0.000 0.294 12 N C 1.066 176.499 175.510 -0.128 0.000 1.279 12 N CA -0.800 52.042 53.050 -0.345 0.000 0.867 12 N CB 0.275 38.139 38.487 -1.039 0.000 1.329 12 N HN 0.600 nan 8.380 nan 0.000 0.557 13 N N -0.068 118.574 118.700 -0.096 0.000 2.364 13 N HA -0.128 4.613 4.740 0.000 0.000 0.183 13 N C 0.877 176.380 175.510 -0.012 0.000 1.022 13 N CA 0.961 54.008 53.050 -0.004 0.000 0.883 13 N CB -0.248 38.278 38.487 0.064 0.000 0.965 13 N HN 0.581 nan 8.380 nan 0.000 0.438 14 L N -0.763 120.439 121.223 -0.036 0.000 2.558 14 L HA 0.247 4.588 4.340 0.000 0.000 0.225 14 L C 1.459 178.326 176.870 -0.004 0.000 1.128 14 L CA 0.471 55.304 54.840 -0.012 0.000 0.868 14 L CB -0.205 41.854 42.059 -0.001 0.000 1.006 14 L HN 0.375 nan 8.230 nan 0.000 0.454 15 G N -0.667 108.125 108.800 -0.013 0.000 2.175 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 15 G C 0.348 175.246 174.900 -0.003 0.000 0.982 15 G CA 0.205 45.302 45.100 -0.004 0.000 0.641 15 G HN 0.302 nan 8.290 nan 0.000 0.527 16 S N 0.004 115.703 115.700 -0.002 0.000 2.579 16 S HA 0.618 5.088 4.470 0.000 0.000 0.275 16 S C 0.449 175.010 174.600 -0.064 0.000 1.345 16 S CA 0.240 58.436 58.200 -0.007 0.000 1.031 16 S CB 1.118 64.367 63.200 0.082 0.000 0.892 16 S HN 0.431 nan 8.310 nan 0.000 0.529 17 I N 2.490 122.983 120.570 -0.128 0.000 2.545 17 I HA 0.475 4.646 4.170 0.000 0.000 0.292 17 I C -0.283 175.678 176.117 -0.259 0.000 1.040 17 I CA -0.575 60.665 61.300 -0.101 0.000 1.068 17 I CB 1.670 39.645 38.000 -0.043 0.000 1.251 17 I HN 0.598 nan 8.210 nan 0.000 0.424 18 M N 3.224 122.722 119.600 -0.171 0.000 2.572 18 M HA 0.686 5.166 4.480 0.000 0.000 0.299 18 M C -1.380 174.892 176.300 -0.047 0.000 1.205 18 M CA -0.422 54.754 55.300 -0.206 0.000 0.876 18 M CB 2.405 34.801 32.600 -0.341 0.000 1.728 18 M HN 0.291 nan 8.290 nan 0.000 0.458 19 T N 3.317 117.838 114.554 -0.055 0.000 2.809 19 T HA 0.642 4.992 4.350 0.000 0.000 0.284 19 T C -0.584 174.084 174.700 -0.053 0.000 0.992 19 T CA -0.438 61.642 62.100 -0.033 0.000 0.957 19 T CB 0.888 69.737 68.868 -0.032 0.000 0.942 19 T HN 0.579 nan 8.240 nan 0.000 0.439 20 I N 3.300 123.836 120.570 -0.056 0.000 2.377 20 I HA 0.464 4.634 4.170 0.000 0.000 0.293 20 I C 0.847 176.929 176.117 -0.058 0.000 0.987 20 I CA -0.948 60.292 61.300 -0.099 0.000 1.185 20 I CB 1.694 39.532 38.000 -0.270 0.000 1.341 20 I HN 0.399 nan 8.210 nan 0.000 0.455 21 R N 3.264 123.754 120.500 -0.017 0.000 2.542 21 R HA 0.620 4.960 4.340 0.000 0.000 0.227 21 R C 0.125 176.424 176.300 -0.003 0.000 1.257 21 R CA -0.771 55.324 56.100 -0.008 0.000 1.053 21 R CB 0.265 30.569 30.300 0.007 0.000 1.463 21 R HN 0.689 nan 8.270 nan 0.000 0.550 22 A N 0.871 123.694 122.820 0.005 0.000 2.511 22 A HA 0.181 4.501 4.320 0.000 0.000 0.242 22 A C -0.048 177.560 177.584 0.041 0.000 1.069 22 A CA -0.217 51.825 52.037 0.008 0.000 0.763 22 A CB 0.153 19.157 19.000 0.006 0.000 1.001 22 A HN 0.313 nan 8.150 nan 0.000 0.498 23 V N 4.773 124.707 119.914 0.033 0.000 2.461 23 V HA 0.163 4.283 4.120 0.000 0.000 0.275 23 V C 0.619 176.746 176.094 0.056 0.000 1.047 23 V CA -0.541 61.806 62.300 0.078 0.000 0.955 23 V CB 0.545 32.395 31.823 0.045 0.000 0.988 23 V HN 1.098 nan 8.190 nan 0.000 0.471 24 N N 3.731 122.468 118.700 0.061 0.000 2.366 24 N HA 0.097 4.837 4.740 0.000 0.000 0.277 24 N C 1.314 176.842 175.510 0.031 0.000 1.275 24 N CA -0.006 53.064 53.050 0.033 0.000 0.964 24 N CB 0.368 38.867 38.487 0.020 0.000 1.167 24 N HN 0.495 nan 8.380 nan 0.000 0.568 25 S N -1.452 114.260 115.700 0.019 0.000 2.481 25 S HA 0.002 4.472 4.470 0.000 0.000 0.231 25 S C 1.322 175.932 174.600 0.017 0.000 0.996 25 S CA 0.171 58.382 58.200 0.018 0.000 0.942 25 S CB -0.196 63.011 63.200 0.013 0.000 0.768 25 S HN 0.470 nan 8.310 nan 0.000 0.520 26 R N 0.987 121.494 120.500 0.011 0.000 2.275 26 R HA 0.218 4.559 4.340 0.000 0.000 0.199 26 R C 1.772 178.075 176.300 0.005 0.000 0.989 26 R CA 0.664 56.764 56.100 0.001 0.000 1.016 26 R CB -1.063 29.229 30.300 -0.013 0.000 0.918 26 R HN 0.674 nan 8.270 nan 0.000 0.473 27 G N 1.253 110.076 108.800 0.037 0.000 2.157 27 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 27 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 27 G C -0.223 174.754 174.900 0.129 0.000 0.979 27 G CA 0.055 45.206 45.100 0.085 0.000 0.650 27 G HN 0.398 nan 8.290 nan 0.000 0.529 28 E N -0.279 119.948 120.200 0.046 0.000 2.354 28 E HA 0.574 4.924 4.350 0.000 0.000 0.269 28 E C 0.071 176.711 176.600 0.067 0.000 1.036 28 E CA 0.041 56.417 56.400 -0.040 0.000 0.876 28 E CB 0.496 30.153 29.700 -0.072 0.000 1.009 28 E HN 0.648 nan 8.360 nan 0.000 0.416 29 F N -1.239 118.686 119.950 -0.043 0.000 2.631 29 F HA 0.607 5.134 4.527 0.000 0.000 0.308 29 F C -0.535 175.220 175.800 -0.075 0.000 1.097 29 F CA -0.985 56.975 58.000 -0.067 0.000 0.952 29 F CB 1.644 40.583 39.000 -0.101 0.000 1.307 29 F HN 0.245 nan 8.300 nan 0.000 0.450 30 T N 0.124 114.750 114.554 0.120 0.000 2.910 30 T HA 0.926 5.276 4.350 0.000 0.000 0.287 30 T C -0.381 174.364 174.700 0.075 0.000 1.050 30 T CA -0.038 62.086 62.100 0.040 0.000 1.011 30 T CB 1.573 70.434 68.868 -0.012 0.000 1.195 30 T HN 1.593 nan 8.240 nan 0.000 0.540 31 G N 0.498 109.309 108.800 0.020 0.000 2.348 31 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 31 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 31 G C -0.863 174.038 174.900 0.001 0.000 1.258 31 G CA 0.063 45.162 45.100 -0.002 0.000 0.868 31 G HN 1.080 nan 8.290 nan 0.000 0.488 32 T N -2.831 111.727 114.554 0.007 0.000 2.906 32 T HA 0.709 5.059 4.350 0.000 0.000 0.295 32 T C -1.755 173.002 174.700 0.094 0.000 1.075 32 T CA -0.695 61.439 62.100 0.057 0.000 1.005 32 T CB 2.469 71.371 68.868 0.056 0.000 1.136 32 T HN 1.064 nan 8.240 nan 0.000 0.498 33 Y N 1.317 121.642 120.300 0.042 0.000 2.346 33 Y HA 0.652 5.202 4.550 0.000 0.000 0.332 33 Y C -1.568 174.467 175.900 0.225 0.000 0.985 33 Y CA -1.538 56.628 58.100 0.110 0.000 1.112 33 Y CB 1.808 40.316 38.460 0.080 0.000 1.170 33 Y HN 0.798 nan 8.280 nan 0.000 0.447 34 L N 6.366 127.691 121.223 0.171 0.000 2.301 34 L HA 0.426 4.766 4.340 0.000 0.000 0.278 34 L C -0.096 176.925 176.870 0.252 0.000 1.022 34 L CA -0.096 54.881 54.840 0.228 0.000 0.854 34 L CB 0.989 43.100 42.059 0.085 0.000 1.226 34 L HN 0.687 nan 8.230 nan 0.000 0.429 35 T N 2.902 117.756 114.554 0.500 0.000 2.919 35 T HA 0.411 4.761 4.350 0.000 0.000 0.302 35 T C 1.299 176.081 174.700 0.136 0.000 1.031 35 T CA 0.293 62.635 62.100 0.403 0.000 1.127 35 T CB 1.198 70.264 68.868 0.330 0.000 0.952 35 T HN 0.769 nan 8.240 nan 0.000 0.540 36 A N 4.323 127.195 122.820 0.087 0.000 2.067 36 A HA 0.354 4.674 4.320 0.000 0.000 0.217 36 A C 0.899 178.473 177.584 -0.017 0.000 1.156 36 A CA 1.013 53.061 52.037 0.019 0.000 0.683 36 A CB -0.252 18.758 19.000 0.015 0.000 0.808 36 A HN 1.028 nan 8.150 nan 0.000 0.455 37 V N -5.185 114.715 119.914 -0.024 0.000 2.962 37 V HA 0.957 5.077 4.120 0.000 0.000 0.313 37 V C -0.460 175.565 176.094 -0.116 0.000 1.099 37 V CA -0.536 61.726 62.300 -0.063 0.000 0.971 37 V CB 1.127 32.920 31.823 -0.049 0.000 1.028 37 V HN 1.063 nan 8.190 nan 0.000 0.430 38 A N 1.538 124.289 122.820 -0.114 0.000 2.564 38 A HA 0.668 4.988 4.320 0.000 0.000 0.291 38 A C 0.218 177.750 177.584 -0.087 0.000 1.102 38 A CA 0.280 52.242 52.037 -0.124 0.000 0.660 38 A CB 1.225 20.190 19.000 -0.059 0.000 1.283 38 A HN 0.867 nan 8.150 nan 0.000 0.430 39 D N 0.386 120.737 120.400 -0.080 0.000 2.123 39 D HA -0.091 4.549 4.640 0.000 0.000 0.196 39 D C -0.012 176.265 176.300 -0.038 0.000 0.992 39 D CA 1.720 55.686 54.000 -0.057 0.000 0.833 39 D CB 0.143 40.907 40.800 -0.061 0.000 0.954 39 D HN 0.412 nan 8.370 nan 0.000 0.455 40 N N 0.001 118.688 118.700 -0.022 0.000 2.746 40 N HA 0.151 4.891 4.740 0.000 0.000 0.250 40 N C -2.124 173.343 175.510 -0.071 0.000 1.146 40 N CA -1.008 52.025 53.050 -0.028 0.000 0.828 40 N CB 2.093 40.579 38.487 -0.001 0.000 1.158 40 N HN 0.152 nan 8.380 nan 0.000 0.519 41 P HA -0.078 nan 4.420 nan 0.000 0.222 41 P C 1.383 178.588 177.300 -0.159 0.000 1.147 41 P CA 0.800 63.817 63.100 -0.139 0.000 0.790 41 P CB 0.315 31.957 31.700 -0.096 0.000 0.780 42 G N 0.241 108.975 108.800 -0.110 0.000 2.498 42 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 42 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 42 G C 1.395 176.220 174.900 -0.125 0.000 1.119 42 G CA 0.393 45.435 45.100 -0.097 0.000 0.766 42 G HN 0.255 nan 8.290 nan 0.000 0.552 43 N N -0.048 118.551 118.700 -0.169 0.000 2.299 43 N HA 0.148 4.888 4.740 0.000 0.000 0.187 43 N C 0.632 175.834 175.510 -0.513 0.000 1.099 43 N CA -0.222 52.721 53.050 -0.179 0.000 0.867 43 N CB 0.477 38.961 38.487 -0.004 0.000 0.974 43 N HN 0.272 nan 8.380 nan 0.000 0.477 44 I N 1.715 121.842 120.570 -0.738 0.000 2.683 44 I HA -0.072 4.098 4.170 0.000 0.000 0.286 44 I C 0.675 176.446 176.117 -0.575 0.000 1.175 44 I CA 0.515 61.097 61.300 -1.196 0.000 1.429 44 I CB 0.328 37.933 38.000 -0.658 0.000 1.371 44 I HN 0.054 nan 8.210 nan 0.000 0.569 45 T N 4.229 118.549 114.554 -0.390 0.000 2.906 45 T HA 0.463 4.813 4.350 0.000 0.000 0.295 45 T C -0.475 174.371 174.700 0.244 0.000 1.061 45 T CA -1.018 61.108 62.100 0.044 0.000 1.000 45 T CB 1.561 70.524 68.868 0.159 0.000 1.103 45 T HN 0.310 nan 8.240 nan 0.000 0.486 46 L N 2.307 123.646 121.223 0.192 0.000 2.578 46 L HA 0.422 4.762 4.340 0.000 0.000 0.279 46 L C -0.098 176.941 176.870 0.282 0.000 1.227 46 L CA 1.161 56.137 54.840 0.226 0.000 0.900 46 L CB 0.016 42.157 42.059 0.136 0.000 1.144 46 L HN 0.897 nan 8.230 nan 0.000 0.496 47 S N 5.805 121.693 115.700 0.313 0.000 2.548 47 S HA 0.652 5.122 4.470 0.000 0.000 0.286 47 S C -2.690 171.985 174.600 0.125 0.000 1.098 47 S CA -0.971 57.380 58.200 0.252 0.000 0.930 47 S CB 2.072 65.457 63.200 0.309 0.000 1.070 47 S HN 0.563 nan 8.310 nan 0.000 0.480 48 P HA 0.467 nan 4.420 nan 0.000 0.277 48 P C -1.309 175.974 177.300 -0.029 0.000 1.240 48 P CA -0.623 62.486 63.100 0.015 0.000 0.798 48 P CB 0.533 32.225 31.700 -0.014 0.000 0.979 49 L N 1.112 122.323 121.223 -0.020 0.000 2.333 49 L HA 0.902 5.242 4.340 0.000 0.000 0.263 49 L C -1.313 175.533 176.870 -0.041 0.000 1.014 49 L CA -1.093 53.739 54.840 -0.015 0.000 0.820 49 L CB 1.711 43.764 42.059 -0.010 0.000 1.352 49 L HN 0.174 nan 8.230 nan 0.000 0.421 50 L N 1.087 122.281 121.223 -0.048 0.000 2.505 50 L HA 0.997 5.337 4.340 0.000 0.000 0.266 50 L C -0.316 176.399 176.870 -0.258 0.000 0.954 50 L CA 0.494 55.232 54.840 -0.169 0.000 0.852 50 L CB 1.711 43.695 42.059 -0.125 0.000 1.282 50 L HN 1.090 nan 8.230 nan 0.000 0.403 51 G N 4.038 112.405 108.800 -0.722 0.000 2.682 51 G HA2 0.711 4.671 3.960 0.000 0.000 0.303 51 G HA3 0.711 4.671 3.960 0.000 0.000 0.303 51 G C -1.817 172.498 174.900 -0.974 0.000 1.341 51 G CA -0.581 44.052 45.100 -0.779 0.000 0.784 51 G HN 0.557 nan 8.290 nan 0.000 0.497 52 I N 0.372 120.693 120.570 -0.414 0.000 2.569 52 I HA 0.386 4.556 4.170 0.000 0.000 0.290 52 I C -0.424 175.855 176.117 0.270 0.000 1.088 52 I CA -0.839 60.406 61.300 -0.092 0.000 1.047 52 I CB 2.363 40.309 38.000 -0.091 0.000 1.237 52 I HN 0.753 nan 8.210 nan 0.000 0.421 53 Q N 3.337 123.365 119.800 0.380 0.000 2.297 53 Q HA 0.560 4.901 4.340 0.000 0.000 0.268 53 Q C -1.140 174.928 176.000 0.113 0.000 1.045 53 Q CA -0.906 55.098 55.803 0.334 0.000 0.861 53 Q CB 1.711 30.630 28.738 0.302 0.000 1.344 53 Q HN 0.532 nan 8.270 nan 0.000 0.452 54 H N 0.265 119.424 119.070 0.148 0.000 2.690 54 H HA 0.162 4.718 4.556 0.000 0.000 0.365 54 H C 0.317 175.689 175.328 0.074 0.000 1.142 54 H CA -0.026 56.075 56.048 0.089 0.000 1.417 54 H CB 1.119 30.919 29.762 0.063 0.000 1.446 54 H HN 0.575 nan 8.280 nan 0.000 0.599 55 K N 2.217 122.718 120.400 0.168 0.000 2.306 55 K HA 0.024 4.344 4.320 0.000 0.000 0.200 55 K C 2.493 179.145 176.600 0.087 0.000 1.083 55 K CA 0.659 57.007 56.287 0.101 0.000 0.959 55 K CB 0.244 32.786 32.500 0.070 0.000 0.994 55 K HN 0.565 nan 8.250 nan 0.000 0.492 56 R N 1.590 122.146 120.500 0.094 0.000 2.073 56 R HA 0.185 4.526 4.340 0.000 0.000 0.229 56 R C 1.288 177.620 176.300 0.053 0.000 1.120 56 R CA 1.258 57.397 56.100 0.064 0.000 0.967 56 R CB -1.110 29.226 30.300 0.060 0.000 0.862 56 R HN 0.258 nan 8.270 nan 0.000 0.436 57 A N 1.420 124.274 122.820 0.058 0.000 2.477 57 A HA 0.354 4.674 4.320 0.000 0.000 0.246 57 A C 1.709 179.315 177.584 0.037 0.000 1.078 57 A CA 0.307 52.363 52.037 0.032 0.000 0.770 57 A CB 0.281 19.284 19.000 0.005 0.000 1.011 57 A HN 0.879 nan 8.150 nan 0.000 0.494 58 S N 1.623 117.342 115.700 0.032 0.000 2.402 58 S HA -0.106 4.364 4.470 0.000 0.000 0.229 58 S C 0.681 175.303 174.600 0.035 0.000 1.021 58 S CA 1.298 59.521 58.200 0.038 0.000 0.974 58 S CB -0.158 63.068 63.200 0.043 0.000 0.800 58 S HN 0.744 nan 8.310 nan 0.000 0.484 59 Q N 2.390 122.198 119.800 0.014 0.000 2.849 59 Q HA 0.391 4.731 4.340 0.000 0.000 0.289 59 Q C -2.789 173.163 176.000 -0.080 0.000 1.012 59 Q CA -2.104 53.675 55.803 -0.040 0.000 0.899 59 Q CB 1.627 30.345 28.738 -0.035 0.000 1.235 59 Q HN 0.443 nan 8.270 nan 0.000 0.457 60 P HA 0.061 nan 4.420 nan 0.000 0.275 60 P C -0.193 177.151 177.300 0.073 0.000 1.228 60 P CA -0.079 63.055 63.100 0.057 0.000 0.786 60 P CB 1.297 33.087 31.700 0.150 0.000 0.927 61 T N 2.736 117.322 114.554 0.053 0.000 2.849 61 T HA 0.567 4.917 4.350 0.000 0.000 0.284 61 T C 0.087 174.950 174.700 0.272 0.000 1.004 61 T CA 0.292 62.404 62.100 0.019 0.000 1.021 61 T CB -0.051 68.783 68.868 -0.057 0.000 1.013 61 T HN 0.480 nan 8.240 nan 0.000 0.527 62 F N -2.119 117.916 119.950 0.141 0.000 2.741 62 F HA 0.791 5.318 4.527 -0.000 0.000 0.313 62 F C -0.442 175.462 175.800 0.173 0.000 1.153 62 F CA -1.364 56.750 58.000 0.189 0.000 0.931 62 F CB 1.056 40.186 39.000 0.217 0.000 1.335 62 F HN 0.806 nan 8.300 nan 0.000 0.460 63 G N 0.365 109.437 108.800 0.454 0.000 2.696 63 G HA2 0.740 4.701 3.960 0.000 0.000 0.295 63 G HA3 0.740 4.701 3.960 0.000 0.000 0.295 63 G C -2.212 172.953 174.900 0.441 0.000 1.398 63 G CA -0.860 44.417 45.100 0.295 0.000 0.920 63 G HN 1.282 nan 8.290 nan 0.000 0.492 64 F N -1.344 118.766 119.950 0.266 0.000 2.668 64 F HA 0.835 5.362 4.527 0.000 0.000 0.309 64 F C -0.638 175.235 175.800 0.121 0.000 1.117 64 F CA -1.225 56.846 58.000 0.119 0.000 0.951 64 F CB 1.549 40.650 39.000 0.167 0.000 1.323 64 F HN 0.441 nan 8.300 nan 0.000 0.451 65 T N 2.076 116.767 114.554 0.228 0.000 2.797 65 T HA 0.625 4.975 4.350 0.000 0.000 0.279 65 T C -0.973 173.777 174.700 0.083 0.000 0.991 65 T CA -0.625 61.529 62.100 0.090 0.000 0.979 65 T CB 1.712 70.587 68.868 0.011 0.000 0.943 65 T HN 0.574 nan 8.240 nan 0.000 0.444 66 V N 3.537 123.393 119.914 -0.097 0.000 2.347 66 V HA 0.270 4.390 4.120 0.000 0.000 0.280 66 V C -0.131 175.591 176.094 -0.621 0.000 1.021 66 V CA -0.883 61.153 62.300 -0.439 0.000 0.847 66 V CB 0.720 31.974 31.823 -0.948 0.000 0.990 66 V HN 0.942 nan 8.190 nan 0.000 0.444 67 H N 4.666 123.447 119.070 -0.481 0.000 2.820 67 H HA 0.298 4.854 4.556 0.000 0.000 0.278 67 H C -0.610 174.491 175.328 -0.378 0.000 1.142 67 H CA -0.558 55.274 56.048 -0.360 0.000 1.346 67 H CB 0.251 29.910 29.762 -0.172 0.000 1.438 67 H HN 0.668 nan 8.280 nan 0.000 0.473 68 W N 4.746 125.831 121.300 -0.358 0.000 2.251 68 W HA 0.041 4.701 4.660 0.001 0.000 0.327 68 W C 0.787 177.028 176.519 -0.463 0.000 1.361 68 W CA -0.658 56.416 57.345 -0.451 0.000 1.234 68 W CB 0.420 29.407 29.460 -0.787 0.000 1.212 68 W HN 0.667 nan 8.180 nan 0.000 0.557 69 N N 1.947 120.715 118.700 0.113 0.000 2.398 69 N HA 0.009 4.749 4.740 0.000 0.000 0.188 69 N C 0.543 176.173 175.510 0.200 0.000 1.122 69 N CA 0.431 53.601 53.050 0.200 0.000 0.866 69 N CB -0.122 38.546 38.487 0.302 0.000 0.970 69 N HN 0.471 nan 8.380 nan 0.000 0.462 70 F N -2.788 117.235 119.950 0.121 0.000 2.781 70 F HA 0.552 5.079 4.527 0.000 0.000 0.322 70 F C 0.318 176.131 175.800 0.021 0.000 1.108 70 F CA -0.814 57.224 58.000 0.062 0.000 1.179 70 F CB -0.021 39.010 39.000 0.052 0.000 1.072 70 F HN -0.227 nan 8.300 nan 0.000 0.545 71 S N -0.029 115.454 115.700 -0.362 0.000 2.579 71 S HA 0.367 4.837 4.470 0.000 0.000 0.272 71 S C 0.290 174.762 174.600 -0.213 0.000 1.141 71 S CA -0.472 57.554 58.200 -0.290 0.000 0.843 71 S CB 1.429 64.327 63.200 -0.503 0.000 1.122 71 S HN 0.133 nan 8.310 nan 0.000 0.468 72 E N 1.247 121.362 120.200 -0.143 0.000 2.502 72 E HA 0.092 4.442 4.350 0.000 0.000 0.194 72 E C 0.829 177.365 176.600 -0.106 0.000 1.062 72 E CA 0.199 56.529 56.400 -0.117 0.000 0.867 72 E CB 0.024 29.677 29.700 -0.077 0.000 0.888 72 E HN 0.611 nan 8.360 nan 0.000 0.510 73 S N -0.153 115.489 115.700 -0.097 0.000 2.645 73 S HA 0.463 4.933 4.470 0.000 0.000 0.266 73 S C 0.329 174.985 174.600 0.093 0.000 1.258 73 S CA -0.480 57.708 58.200 -0.019 0.000 0.990 73 S CB 1.834 65.003 63.200 -0.052 0.000 0.967 73 S HN -0.127 nan 8.310 nan 0.000 0.556 74 T N 1.200 115.816 114.554 0.104 0.000 2.912 74 T HA 0.599 4.949 4.350 0.000 0.000 0.299 74 T C -0.945 173.814 174.700 0.099 0.000 1.052 74 T CA -0.562 61.558 62.100 0.033 0.000 0.996 74 T CB 1.866 70.712 68.868 -0.036 0.000 1.070 74 T HN 0.728 nan 8.240 nan 0.000 0.465 75 T N 2.130 116.706 114.554 0.038 0.000 2.856 75 T HA 0.694 5.045 4.350 0.000 0.000 0.283 75 T C -0.167 174.483 174.700 -0.083 0.000 1.008 75 T CA -0.721 61.382 62.100 0.006 0.000 0.997 75 T CB 1.347 70.256 68.868 0.070 0.000 0.992 75 T HN 0.619 nan 8.240 nan 0.000 0.454 76 V N 0.357 120.201 119.914 -0.118 0.000 2.628 76 V HA 0.855 4.975 4.120 0.000 0.000 0.306 76 V C -1.308 174.640 176.094 -0.242 0.000 1.045 76 V CA -1.028 61.206 62.300 -0.110 0.000 0.905 76 V CB 1.082 32.870 31.823 -0.058 0.000 0.997 76 V HN 0.715 nan 8.190 nan 0.000 0.436 77 F N 1.636 121.371 119.950 -0.358 0.000 2.508 77 F HA 0.816 5.343 4.527 0.000 0.000 0.325 77 F C 0.463 176.088 175.800 -0.292 0.000 1.090 77 F CA -0.334 57.464 58.000 -0.336 0.000 0.945 77 F CB 2.414 40.945 39.000 -0.780 0.000 1.156 77 F HN 0.775 nan 8.300 nan 0.000 0.463 78 T N 0.987 115.540 114.554 -0.002 0.000 2.903 78 T HA 0.851 5.201 4.350 0.000 0.000 0.299 78 T C -0.479 174.045 174.700 -0.293 0.000 1.093 78 T CA -0.205 61.791 62.100 -0.173 0.000 1.002 78 T CB 1.581 70.374 68.868 -0.124 0.000 1.127 78 T HN 1.028 nan 8.240 nan 0.000 0.488 79 G N 1.565 109.905 108.800 -0.767 0.000 2.348 79 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 79 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 79 G C -1.989 172.388 174.900 -0.872 0.000 1.258 79 G CA -0.539 44.180 45.100 -0.635 0.000 0.868 79 G HN 0.799 nan 8.290 nan 0.000 0.488 80 Q N -1.276 118.285 119.800 -0.398 0.000 2.359 80 Q HA 0.533 4.873 4.340 0.000 0.000 0.274 80 Q C -1.274 174.625 176.000 -0.168 0.000 1.074 80 Q CA -0.741 54.859 55.803 -0.337 0.000 0.810 80 Q CB 2.538 30.930 28.738 -0.577 0.000 1.342 80 Q HN 0.832 nan 8.270 nan 0.000 0.427 81 c N 4.926 123.480 118.600 -0.078 0.000 2.303 81 c HA 0.636 5.207 4.570 0.000 0.000 0.341 81 c C -1.030 172.924 174.090 -0.227 0.000 1.244 81 c CA -0.373 55.925 56.329 -0.051 0.000 1.765 81 c CB -1.204 41.311 42.510 0.008 0.000 2.379 81 c HN 0.684 nan 8.230 nan 0.000 0.530 82 F N 5.640 125.677 119.950 0.144 0.000 2.450 82 F HA 0.643 5.170 4.527 0.001 0.000 0.332 82 F C 0.467 176.338 175.800 0.118 0.000 1.093 82 F CA -0.799 57.270 58.000 0.115 0.000 1.003 82 F CB 1.083 40.144 39.000 0.102 0.000 1.151 82 F HN 0.337 nan 8.300 nan 0.000 0.474 83 I N 2.945 123.690 120.570 0.292 0.000 2.355 83 I HA 0.219 4.389 4.170 0.000 0.000 0.288 83 I C -0.513 175.704 176.117 0.166 0.000 0.999 83 I CA -0.884 60.532 61.300 0.193 0.000 1.163 83 I CB 1.139 39.220 38.000 0.135 0.000 1.316 83 I HN 0.558 nan 8.210 nan 0.000 0.454 84 D N 5.906 126.386 120.400 0.134 0.000 2.433 84 D HA 0.102 4.742 4.640 0.000 0.000 0.255 84 D C 1.218 177.558 176.300 0.067 0.000 1.226 84 D CA -0.622 53.432 54.000 0.089 0.000 1.015 84 D CB 0.592 41.435 40.800 0.072 0.000 1.091 84 D HN 0.581 nan 8.370 nan 0.000 0.527 85 R N -0.104 120.424 120.500 0.048 0.000 2.193 85 R HA -0.090 4.250 4.340 0.000 0.000 0.229 85 R C 0.450 176.771 176.300 0.035 0.000 1.110 85 R CA 1.309 57.432 56.100 0.038 0.000 0.988 85 R CB -0.874 29.442 30.300 0.027 0.000 0.871 85 R HN 0.433 nan 8.270 nan 0.000 0.458 86 N N -0.120 118.602 118.700 0.037 0.000 2.280 86 N HA 0.138 4.878 4.740 0.000 0.000 0.192 86 N C 0.422 175.953 175.510 0.035 0.000 1.109 86 N CA 0.349 53.418 53.050 0.032 0.000 0.855 86 N CB 1.216 39.721 38.487 0.029 0.000 0.974 86 N HN 0.470 nan 8.380 nan 0.000 0.482 87 G N 1.420 110.248 108.800 0.047 0.000 2.157 87 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 87 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 87 G C 0.075 175.011 174.900 0.059 0.000 0.979 87 G CA -0.135 44.995 45.100 0.050 0.000 0.650 87 G HN 0.374 nan 8.290 nan 0.000 0.529 88 K N 1.093 121.534 120.400 0.068 0.000 2.322 88 K HA 0.427 4.747 4.320 0.000 0.000 0.283 88 K C 0.018 176.699 176.600 0.136 0.000 1.042 88 K CA -0.200 56.137 56.287 0.083 0.000 0.958 88 K CB 0.313 32.859 32.500 0.077 0.000 0.984 88 K HN 0.384 nan 8.250 nan 0.000 0.473 89 E N 2.334 122.633 120.200 0.165 0.000 2.216 89 E HA 0.290 4.640 4.350 0.000 0.000 0.279 89 E C -1.182 175.640 176.600 0.369 0.000 0.997 89 E CA -0.863 55.700 56.400 0.272 0.000 0.817 89 E CB 2.041 31.936 29.700 0.324 0.000 1.096 89 E HN 0.224 nan 8.360 nan 0.000 0.393 90 V N 4.155 124.295 119.914 0.377 0.000 2.638 90 V HA 0.287 4.407 4.120 0.000 0.000 0.306 90 V C -0.597 175.712 176.094 0.357 0.000 1.052 90 V CA -0.834 61.702 62.300 0.394 0.000 0.885 90 V CB 1.466 33.490 31.823 0.334 0.000 0.999 90 V HN 0.545 nan 8.190 nan 0.000 0.424 91 L N 5.095 126.492 121.223 0.289 0.000 2.257 91 L HA 0.539 4.879 4.340 0.000 0.000 0.290 91 L C 0.050 177.182 176.870 0.436 0.000 1.044 91 L CA -0.577 54.416 54.840 0.255 0.000 0.810 91 L CB 0.747 42.780 42.059 -0.043 0.000 1.193 91 L HN 0.432 nan 8.230 nan 0.000 0.425 92 K N 3.304 123.955 120.400 0.419 0.000 2.253 92 K HA 0.454 4.774 4.320 0.000 0.000 0.277 92 K C 0.028 176.828 176.600 0.333 0.000 1.053 92 K CA -0.241 56.284 56.287 0.396 0.000 0.892 92 K CB 1.805 34.557 32.500 0.420 0.000 1.102 92 K HN 0.719 nan 8.250 nan 0.000 0.469 93 T N 0.071 114.871 114.554 0.411 0.000 2.906 93 T HA 0.714 5.064 4.350 0.000 0.000 0.295 93 T C 0.009 174.915 174.700 0.343 0.000 1.075 93 T CA -0.972 61.361 62.100 0.388 0.000 1.005 93 T CB 1.485 70.752 68.868 0.665 0.000 1.136 93 T HN 0.311 nan 8.240 nan 0.000 0.498 94 M N 2.116 121.841 119.600 0.209 0.000 2.591 94 M HA 0.606 5.086 4.480 0.000 0.000 0.306 94 M C -1.199 175.134 176.300 0.054 0.000 1.190 94 M CA -0.719 54.619 55.300 0.062 0.000 0.889 94 M CB 2.544 35.121 32.600 -0.038 0.000 1.728 94 M HN 0.889 nan 8.290 nan 0.000 0.458 95 W N 1.478 122.698 121.300 -0.132 0.000 3.031 95 W HA 0.784 5.444 4.660 0.000 0.000 0.337 95 W C -2.691 173.679 176.519 -0.249 0.000 1.187 95 W CA -0.977 56.140 57.345 -0.380 0.000 1.166 95 W CB 0.970 29.898 29.460 -0.887 0.000 1.437 95 W HN 0.534 nan 8.180 nan 0.000 0.551 96 L N 3.480 124.787 121.223 0.141 0.000 2.362 96 L HA 0.449 4.789 4.340 0.000 0.000 0.275 96 L C -0.858 176.138 176.870 0.210 0.000 0.998 96 L CA -1.057 53.878 54.840 0.159 0.000 0.820 96 L CB 1.910 43.987 42.059 0.030 0.000 1.270 96 L HN 0.293 nan 8.230 nan 0.000 0.415 97 L N 4.152 125.550 121.223 0.291 0.000 2.294 97 L HA 0.525 4.865 4.340 0.000 0.000 0.283 97 L C -0.340 176.579 176.870 0.082 0.000 1.015 97 L CA -0.395 54.531 54.840 0.143 0.000 0.831 97 L CB 1.138 43.253 42.059 0.093 0.000 1.217 97 L HN 0.509 nan 8.230 nan 0.000 0.420 98 R N 3.281 123.808 120.500 0.045 0.000 2.207 98 R HA 0.582 4.922 4.340 0.000 0.000 0.334 98 R C -0.674 175.620 176.300 -0.010 0.000 1.013 98 R CA 0.020 56.128 56.100 0.013 0.000 0.858 98 R CB 0.720 31.024 30.300 0.006 0.000 1.094 98 R HN 0.765 nan 8.270 nan 0.000 0.457 99 S N 1.904 117.583 115.700 -0.036 0.000 2.601 99 S HA 0.217 4.687 4.470 0.000 0.000 0.271 99 S C -0.437 174.124 174.600 -0.065 0.000 1.305 99 S CA -0.558 57.604 58.200 -0.063 0.000 1.022 99 S CB 1.342 64.490 63.200 -0.087 0.000 0.940 99 S HN 0.657 nan 8.310 nan 0.000 0.525 100 S N 1.854 117.510 115.700 -0.073 0.000 2.465 100 S HA 0.472 4.942 4.470 0.000 0.000 0.279 100 S C -0.177 174.365 174.600 -0.096 0.000 1.201 100 S CA -0.774 57.383 58.200 -0.070 0.000 1.053 100 S CB -0.493 62.666 63.200 -0.067 0.000 0.953 100 S HN 0.592 nan 8.310 nan 0.000 0.488 101 V N 3.571 123.432 119.914 -0.088 0.000 3.103 101 V HA 0.615 4.735 4.120 0.000 0.000 0.318 101 V C 1.056 177.092 176.094 -0.097 0.000 1.114 101 V CA -0.770 61.451 62.300 -0.132 0.000 1.020 101 V CB 1.330 33.089 31.823 -0.106 0.000 1.085 101 V HN 0.827 nan 8.190 nan 0.000 0.446 102 N N 1.091 119.690 118.700 -0.168 0.000 2.216 102 N HA -0.013 4.727 4.740 0.000 0.000 0.183 102 N C 0.128 175.663 175.510 0.041 0.000 1.017 102 N CA 1.707 54.706 53.050 -0.085 0.000 0.861 102 N CB 0.029 38.422 38.487 -0.157 0.000 0.986 102 N HN 1.095 nan 8.380 nan 0.000 0.428 103 D N -2.909 117.582 120.400 0.151 0.000 2.665 103 D HA 0.090 4.730 4.640 0.000 0.000 0.287 103 D C 0.288 176.697 176.300 0.181 0.000 1.266 103 D CA -0.722 53.372 54.000 0.157 0.000 0.830 103 D CB 0.166 41.063 40.800 0.161 0.000 1.356 103 D HN -0.052 nan 8.370 nan 0.000 0.437 104 I N 0.503 121.141 120.570 0.113 0.000 2.567 104 I HA -0.212 3.959 4.170 0.000 0.000 0.257 104 I C 1.844 178.022 176.117 0.102 0.000 1.184 104 I CA 1.680 63.036 61.300 0.093 0.000 1.451 104 I CB -0.028 38.008 38.000 0.061 0.000 1.089 104 I HN 0.559 nan 8.210 nan 0.000 0.441 105 S N -0.309 115.436 115.700 0.075 0.000 2.442 105 S HA -0.198 4.272 4.470 0.000 0.000 0.236 105 S C 1.540 176.144 174.600 0.006 0.000 1.007 105 S CA 0.881 59.080 58.200 -0.003 0.000 0.965 105 S CB -0.621 62.504 63.200 -0.125 0.000 0.773 105 S HN 0.594 nan 8.310 nan 0.000 0.504 106 Y N 1.267 121.627 120.300 0.099 0.000 2.457 106 Y HA 0.292 4.842 4.550 0.000 0.000 0.263 106 Y C 1.821 177.631 175.900 -0.150 0.000 1.164 106 Y CA -0.311 57.780 58.100 -0.014 0.000 1.274 106 Y CB -0.275 38.138 38.460 -0.080 0.000 1.097 106 Y HN 0.319 nan 8.280 nan 0.000 0.523 107 D N 0.609 121.080 120.400 0.120 0.000 2.182 107 D HA -0.233 4.407 4.640 0.000 0.000 0.201 107 D C 2.049 178.361 176.300 0.019 0.000 0.986 107 D CA 1.718 55.754 54.000 0.059 0.000 0.847 107 D CB -0.216 40.639 40.800 0.092 0.000 0.942 107 D HN 0.515 nan 8.370 nan 0.000 0.467 108 W N 0.426 121.751 121.300 0.043 0.000 2.364 108 W HA -0.094 4.566 4.660 0.000 0.000 0.281 108 W C 1.458 178.001 176.519 0.039 0.000 1.219 108 W CA 0.093 57.455 57.345 0.028 0.000 1.220 108 W CB -1.026 28.441 29.460 0.011 0.000 1.127 108 W HN 0.065 nan 8.180 nan 0.000 0.556 109 I N 1.453 121.439 120.570 -0.972 0.000 3.793 109 I HA 0.102 4.272 4.170 0.000 0.000 0.315 109 I C 2.193 178.072 176.117 -0.396 0.000 1.275 109 I CA 0.616 61.326 61.300 -0.984 0.000 1.214 109 I CB -0.184 36.982 38.000 -1.389 0.000 1.018 109 I HN -0.029 nan 8.210 nan 0.000 0.439 110 A N -0.485 122.193 122.820 -0.237 0.000 2.308 110 A HA 0.228 4.548 4.320 0.000 0.000 0.217 110 A C 0.669 178.215 177.584 -0.064 0.000 1.216 110 A CA 0.307 52.264 52.037 -0.134 0.000 0.864 110 A CB -0.123 18.821 19.000 -0.094 0.000 0.902 110 A HN 0.286 nan 8.150 nan 0.000 0.499 111 T N 0.937 115.467 114.554 -0.039 0.000 2.815 111 T HA 0.474 4.824 4.350 0.000 0.000 0.289 111 T C -0.287 174.424 174.700 0.020 0.000 1.000 111 T CA -0.450 61.652 62.100 0.003 0.000 0.958 111 T CB 1.305 70.179 68.868 0.010 0.000 0.944 111 T HN 0.354 nan 8.240 nan 0.000 0.442 112 R N 1.361 121.901 120.500 0.066 0.000 2.598 112 R HA 0.812 5.152 4.340 0.000 0.000 0.279 112 R C -0.819 175.515 176.300 0.056 0.000 0.984 112 R CA -0.821 55.337 56.100 0.097 0.000 0.999 112 R CB 1.877 32.303 30.300 0.209 0.000 1.114 112 R HN 0.388 nan 8.270 nan 0.000 0.493 113 V N 0.809 120.616 119.914 -0.178 0.000 2.914 113 V HA 0.921 5.041 4.120 0.000 0.000 0.314 113 V C -0.475 174.962 176.094 -1.096 0.000 1.084 113 V CA -0.110 61.875 62.300 -0.525 0.000 0.963 113 V CB 1.974 33.623 31.823 -0.291 0.000 1.025 113 V HN 0.950 nan 8.190 nan 0.000 0.432 114 G N 3.349 111.077 108.800 -1.786 0.000 2.489 114 G HA2 0.546 4.507 3.960 0.000 0.000 0.305 114 G HA3 0.546 4.507 3.960 0.000 0.000 0.305 114 G C -1.833 172.368 174.900 -1.165 0.000 1.311 114 G CA -0.059 44.118 45.100 -1.540 0.000 0.813 114 G HN 1.443 nan 8.290 nan 0.000 0.480 115 Y N -0.961 119.045 120.300 -0.491 0.000 2.598 115 Y HA 0.854 5.404 4.550 0.000 0.000 0.340 115 Y C -0.605 175.515 175.900 0.366 0.000 1.038 115 Y CA -1.488 56.579 58.100 -0.055 0.000 1.100 115 Y CB 1.776 40.234 38.460 -0.003 0.000 1.281 115 Y HN 0.575 nan 8.280 nan 0.000 0.488 116 N N 1.028 120.075 118.700 0.578 0.000 2.371 116 N HA 0.308 5.048 4.740 0.000 0.000 0.280 116 N C -2.189 173.579 175.510 0.429 0.000 1.084 116 N CA -1.041 52.252 53.050 0.406 0.000 0.892 116 N CB 1.412 40.125 38.487 0.375 0.000 1.653 116 N HN 0.571 nan 8.380 nan 0.000 0.480 117 N N 1.625 120.487 118.700 0.269 0.000 2.408 117 N HA 0.446 5.186 4.740 0.000 0.000 0.280 117 N C -1.430 174.168 175.510 0.147 0.000 1.002 117 N CA -0.042 53.185 53.050 0.295 0.000 0.907 117 N CB 1.223 39.875 38.487 0.276 0.000 1.161 117 N HN 0.333 nan 8.380 nan 0.000 0.488 118 F N 0.088 120.192 119.950 0.257 0.000 2.508 118 F HA 0.491 5.019 4.527 0.001 0.000 0.325 118 F C 1.001 177.023 175.800 0.370 0.000 1.090 118 F CA -0.670 57.491 58.000 0.267 0.000 0.945 118 F CB 2.032 41.132 39.000 0.167 0.000 1.156 118 F HN 0.281 nan 8.300 nan 0.000 0.463 119 T N -0.946 113.960 114.554 0.586 0.000 2.887 119 T HA 0.560 4.911 4.350 0.000 0.000 0.292 119 T C -0.467 174.443 174.700 0.349 0.000 1.087 119 T CA -1.295 61.102 62.100 0.496 0.000 1.009 119 T CB 1.626 70.647 68.868 0.255 0.000 1.203 119 T HN 0.488 nan 8.240 nan 0.000 0.518 120 R N 0.460 120.932 120.500 -0.047 0.000 2.543 120 R HA 0.461 4.801 4.340 0.000 0.000 0.277 120 R C -0.529 175.640 176.300 -0.218 0.000 1.074 120 R CA -0.672 55.149 56.100 -0.464 0.000 1.076 120 R CB 0.386 30.317 30.300 -0.614 0.000 0.993 120 R HN 0.354 nan 8.270 nan 0.000 0.459 121 L N 0.000 121.074 121.223 -0.248 0.000 2.949 121 L HA 0.000 4.340 4.340 0.000 0.000 0.249 121 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 121 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502