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 2dyy_1_G DATA FIRST_RESID 2 DATA SEQUENCE KEVIFTENAP KPIGPYSQAI KAGNFLFIAG QIPIDPKTGE IVKGDIKDQT DATA SEQUENCE RQVLENIKAI LEAAGYSLND VIKVTVYLKD MNDFAKMNEV YAEYFGESKP DATA SEQUENCE ARVAVEVSRL PKDVLIEIEA IAYKE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.649 176.600 0.082 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.544 32.500 0.073 0.000 1.064 3 E N 2.273 122.531 120.200 0.097 0.000 2.234 3 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 3 E C -1.282 175.376 176.600 0.095 0.000 0.877 3 E CA -1.033 55.419 56.400 0.087 0.000 0.758 3 E CB 3.076 32.828 29.700 0.087 0.000 1.170 3 E HN 0.275 nan 8.360 nan 0.000 0.415 4 V N 4.730 124.694 119.914 0.084 0.000 2.364 4 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 4 V C -0.697 175.461 176.094 0.106 0.000 1.036 4 V CA -0.486 61.868 62.300 0.091 0.000 0.880 4 V CB 0.131 31.996 31.823 0.070 0.000 0.991 4 V HN 0.516 nan 8.190 nan 0.000 0.460 5 I N 7.857 128.496 120.570 0.114 0.000 2.581 5 I HA 0.507 4.677 4.170 -0.000 0.000 0.288 5 I C -0.296 175.934 176.117 0.187 0.000 1.047 5 I CA 0.192 61.563 61.300 0.120 0.000 1.374 5 I CB 1.212 39.258 38.000 0.077 0.000 1.423 5 I HN 0.696 nan 8.210 nan 0.000 0.549 6 F N 4.205 124.159 119.950 0.008 0.000 2.604 6 F HA 0.604 5.131 4.527 -0.000 0.000 0.316 6 F C -0.633 175.167 175.800 -0.001 0.000 1.136 6 F CA -0.288 57.709 58.000 -0.005 0.000 0.989 6 F CB 1.771 40.762 39.000 -0.015 0.000 1.258 6 F HN 0.421 nan 8.300 nan 0.000 0.451 7 T N 4.205 118.136 114.554 -1.038 0.000 2.956 7 T HA 0.275 4.625 4.350 -0.000 0.000 0.312 7 T C 0.084 174.285 174.700 -0.831 0.000 1.151 7 T CA -0.458 61.216 62.100 -0.711 0.000 1.024 7 T CB 1.520 70.202 68.868 -0.311 0.000 1.140 7 T HN 0.677 nan 8.240 nan 0.000 0.473 8 E N 2.291 122.200 120.200 -0.485 0.000 2.478 8 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 8 E C 1.172 177.666 176.600 -0.177 0.000 1.046 8 E CA 0.372 56.607 56.400 -0.275 0.000 0.870 8 E CB 0.150 29.787 29.700 -0.105 0.000 0.818 8 E HN 0.506 nan 8.360 nan 0.000 0.527 9 N N 0.544 119.135 118.700 -0.181 0.000 2.463 9 N HA -0.002 4.737 4.740 -0.000 0.000 0.181 9 N C 0.483 175.934 175.510 -0.097 0.000 1.078 9 N CA 0.297 53.282 53.050 -0.109 0.000 0.902 9 N CB 0.500 38.934 38.487 -0.089 0.000 0.970 9 N HN -0.007 nan 8.380 nan 0.000 0.451 10 A N 1.175 123.913 122.820 -0.136 0.000 2.384 10 A HA 0.642 4.962 4.320 -0.000 0.000 0.312 10 A C -2.599 174.943 177.584 -0.069 0.000 1.113 10 A CA -1.676 50.309 52.037 -0.087 0.000 0.779 10 A CB 0.942 19.893 19.000 -0.082 0.000 1.307 10 A HN -0.172 nan 8.150 nan 0.000 0.436 11 P HA 0.013 nan 4.420 nan 0.000 0.265 11 P C -0.610 176.721 177.300 0.052 0.000 1.187 11 P CA 0.237 63.350 63.100 0.022 0.000 0.766 11 P CB 0.331 32.056 31.700 0.042 0.000 0.820 12 K N 5.247 125.698 120.400 0.085 0.000 2.378 12 K HA 0.151 4.471 4.320 -0.000 0.000 0.288 12 K C -1.892 174.737 176.600 0.048 0.000 1.057 12 K CA -1.604 54.775 56.287 0.153 0.000 0.971 12 K CB -0.105 32.483 32.500 0.147 0.000 0.975 12 K HN 0.364 nan 8.250 nan 0.000 0.475 13 P HA 0.042 nan 4.420 nan 0.000 0.271 13 P C -0.503 176.649 177.300 -0.247 0.000 1.220 13 P CA -0.281 62.621 63.100 -0.329 0.000 0.768 13 P CB 0.461 31.666 31.700 -0.825 0.000 0.848 14 I N 0.144 120.683 120.570 -0.051 0.000 2.312 14 I HA 0.742 4.912 4.170 -0.000 0.000 0.290 14 I C 0.593 176.825 176.117 0.191 0.000 1.008 14 I CA -0.424 60.909 61.300 0.056 0.000 1.226 14 I CB -0.024 38.036 38.000 0.100 0.000 1.371 14 I HN 0.725 nan 8.210 nan 0.000 0.468 15 G N 7.302 116.161 108.800 0.098 0.000 2.434 15 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.671 15 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.671 15 G C -2.718 172.269 174.900 0.145 0.000 1.280 15 G CA -0.576 44.627 45.100 0.172 0.000 0.975 15 G HN 0.658 nan 8.290 nan 0.000 0.510 16 P HA 0.311 nan 4.420 nan 0.000 0.237 16 P C -0.832 176.589 177.300 0.202 0.000 1.723 16 P CA 0.467 63.639 63.100 0.120 0.000 0.882 16 P CB -0.890 30.858 31.700 0.080 0.000 1.810 17 Y N -2.764 117.538 120.300 0.003 0.000 2.588 17 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 17 Y C -0.587 175.333 175.900 0.033 0.000 1.065 17 Y CA -1.646 56.463 58.100 0.016 0.000 1.038 17 Y CB 0.522 38.995 38.460 0.020 0.000 1.297 17 Y HN -0.258 nan 8.280 nan 0.000 0.467 18 S N 1.288 117.024 115.700 0.059 0.000 2.690 18 S HA 0.247 4.717 4.470 -0.000 0.000 0.291 18 S C 0.600 175.249 174.600 0.082 0.000 1.138 18 S CA -0.830 57.378 58.200 0.013 0.000 1.013 18 S CB 1.639 64.884 63.200 0.075 0.000 1.053 18 S HN 0.843 nan 8.310 nan 0.000 0.539 19 Q N 0.228 120.085 119.800 0.095 0.000 2.119 19 Q HA 0.158 4.497 4.340 -0.000 0.000 0.201 19 Q C 0.385 176.462 176.000 0.127 0.000 0.972 19 Q CA 0.929 56.801 55.803 0.114 0.000 0.847 19 Q CB 0.035 28.828 28.738 0.093 0.000 0.903 19 Q HN 0.711 nan 8.270 nan 0.000 0.433 20 A N -0.072 122.822 122.820 0.123 0.000 2.597 20 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 20 A C -1.727 175.936 177.584 0.132 0.000 1.057 20 A CA -0.734 51.377 52.037 0.124 0.000 0.674 20 A CB 1.355 20.397 19.000 0.070 0.000 1.278 20 A HN 0.072 nan 8.150 nan 0.000 0.416 21 I N 1.202 121.875 120.570 0.172 0.000 2.447 21 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 21 I C -0.297 175.959 176.117 0.232 0.000 1.023 21 I CA -0.482 60.928 61.300 0.183 0.000 1.083 21 I CB 1.697 39.802 38.000 0.175 0.000 1.245 21 I HN 0.799 nan 8.210 nan 0.000 0.434 22 K N 5.641 126.149 120.400 0.180 0.000 2.264 22 K HA 0.710 5.030 4.320 -0.000 0.000 0.277 22 K C -0.833 175.901 176.600 0.224 0.000 1.067 22 K CA -0.196 56.207 56.287 0.193 0.000 0.900 22 K CB 1.052 33.651 32.500 0.164 0.000 1.124 22 K HN 0.725 nan 8.250 nan 0.000 0.469 23 A N 4.183 127.188 122.820 0.308 0.000 2.375 23 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 23 A C 0.405 178.185 177.584 0.326 0.000 1.160 23 A CA -0.070 52.136 52.037 0.281 0.000 0.747 23 A CB 0.443 19.614 19.000 0.284 0.000 1.170 23 A HN 1.081 nan 8.150 nan 0.000 0.458 24 G N 2.468 111.409 108.800 0.234 0.000 2.528 24 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.262 24 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.262 24 G C 0.395 175.407 174.900 0.186 0.000 1.200 24 G CA 0.302 45.539 45.100 0.229 0.000 0.951 24 G HN 0.886 nan 8.290 nan 0.000 0.566 25 N N 0.367 119.146 118.700 0.131 0.000 2.336 25 N HA 0.206 4.946 4.740 -0.000 0.000 0.189 25 N C 0.263 175.692 175.510 -0.134 0.000 1.113 25 N CA 0.467 53.434 53.050 -0.137 0.000 0.858 25 N CB 0.087 38.292 38.487 -0.470 0.000 0.970 25 N HN 0.314 nan 8.380 nan 0.000 0.471 26 F N 0.636 120.679 119.950 0.155 0.000 2.379 26 F HA 0.394 4.921 4.527 -0.000 0.000 0.332 26 F C 0.346 176.072 175.800 -0.123 0.000 1.096 26 F CA -1.021 56.999 58.000 0.033 0.000 1.105 26 F CB 1.060 40.007 39.000 -0.089 0.000 1.189 26 F HN -0.187 nan 8.300 nan 0.000 0.515 27 L N 3.530 124.617 121.223 -0.227 0.000 2.349 27 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 27 L C -1.644 174.980 176.870 -0.410 0.000 0.996 27 L CA -0.493 54.133 54.840 -0.358 0.000 0.825 27 L CB 0.521 42.066 42.059 -0.858 0.000 1.243 27 L HN 0.358 nan 8.230 nan 0.000 0.412 28 F N 6.271 126.232 119.950 0.019 0.000 2.332 28 F HA 0.499 5.026 4.527 -0.000 0.000 0.368 28 F C 0.193 176.010 175.800 0.028 0.000 1.110 28 F CA -0.434 57.588 58.000 0.036 0.000 1.087 28 F CB 0.757 39.786 39.000 0.049 0.000 1.235 28 F HN 0.255 nan 8.300 nan 0.000 0.470 29 I N 3.242 123.893 120.570 0.136 0.000 2.396 29 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 29 I C 0.633 176.843 176.117 0.154 0.000 0.999 29 I CA -0.756 60.613 61.300 0.116 0.000 1.310 29 I CB 1.208 39.244 38.000 0.060 0.000 1.404 29 I HN 0.625 nan 8.210 nan 0.000 0.496 30 A N 4.345 127.267 122.820 0.170 0.000 2.327 30 A HA 0.520 4.840 4.320 -0.000 0.000 0.255 30 A C 0.715 178.392 177.584 0.155 0.000 1.099 30 A CA -0.157 51.990 52.037 0.182 0.000 0.801 30 A CB -0.027 19.145 19.000 0.287 0.000 1.062 30 A HN 0.878 nan 8.150 nan 0.000 0.496 31 G N 0.525 109.402 108.800 0.128 0.000 2.299 31 G HA2 0.426 4.386 3.960 -0.000 0.000 0.256 31 G HA3 0.426 4.386 3.960 -0.000 0.000 0.256 31 G C -0.166 174.809 174.900 0.126 0.000 1.259 31 G CA -0.135 45.038 45.100 0.122 0.000 0.943 31 G HN 0.555 nan 8.290 nan 0.000 0.479 32 Q N 0.840 120.709 119.800 0.114 0.000 2.256 32 Q HA 0.497 4.837 4.340 -0.000 0.000 0.257 32 Q C 0.577 176.625 176.000 0.081 0.000 0.936 32 Q CA -0.431 55.429 55.803 0.095 0.000 0.903 32 Q CB 2.262 31.042 28.738 0.069 0.000 1.263 32 Q HN 0.732 nan 8.270 nan 0.000 0.440 33 I N -1.155 119.458 120.570 0.070 0.000 3.133 33 I HA 0.596 4.766 4.170 -0.000 0.000 0.311 33 I C -2.046 174.094 176.117 0.039 0.000 1.072 33 I CA -2.889 58.445 61.300 0.056 0.000 1.015 33 I CB 2.318 40.352 38.000 0.056 0.000 1.233 33 I HN 0.259 nan 8.210 nan 0.000 0.473 34 P HA 0.246 nan 4.420 nan 0.000 0.238 34 P C -0.373 176.939 177.300 0.019 0.000 1.714 34 P CA 0.394 63.506 63.100 0.019 0.000 0.908 34 P CB -0.524 31.187 31.700 0.018 0.000 1.893 35 I N 0.379 120.963 120.570 0.023 0.000 2.428 35 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 35 I C 0.720 176.845 176.117 0.014 0.000 0.985 35 I CA -0.691 60.622 61.300 0.022 0.000 1.260 35 I CB 1.052 39.071 38.000 0.032 0.000 1.389 35 I HN -0.114 nan 8.210 nan 0.000 0.484 36 D N 8.411 128.818 120.400 0.012 0.000 2.316 36 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 36 D C -1.452 174.851 176.300 0.006 0.000 1.171 36 D CA -2.389 51.614 54.000 0.006 0.000 0.856 36 D CB 1.403 42.207 40.800 0.007 0.000 1.090 36 D HN 0.214 nan 8.370 nan 0.000 0.476 37 P HA -0.200 nan 4.420 nan 0.000 0.218 37 P C 0.785 178.086 177.300 0.000 0.000 1.146 37 P CA 1.210 64.308 63.100 -0.003 0.000 0.813 37 P CB 0.579 32.266 31.700 -0.022 0.000 0.778 38 K N -0.751 119.649 120.400 0.000 0.000 1.995 38 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 38 K C 2.507 179.111 176.600 0.008 0.000 1.041 38 K CA 1.741 58.030 56.287 0.003 0.000 0.942 38 K CB -1.050 31.451 32.500 0.001 0.000 0.731 38 K HN 0.034 nan 8.250 nan 0.000 0.439 39 T N -0.990 113.569 114.554 0.008 0.000 2.857 39 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 39 T C 1.163 175.872 174.700 0.014 0.000 1.048 39 T CA 1.554 63.660 62.100 0.010 0.000 1.139 39 T CB -0.295 68.579 68.868 0.010 0.000 0.874 39 T HN 0.592 nan 8.240 nan 0.000 0.455 40 G N 1.013 109.822 108.800 0.016 0.000 2.131 40 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.223 40 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.223 40 G C -0.186 174.726 174.900 0.021 0.000 0.990 40 G CA 0.302 45.414 45.100 0.021 0.000 0.671 40 G HN 0.606 nan 8.290 nan 0.000 0.521 41 E N -1.138 119.073 120.200 0.018 0.000 2.404 41 E HA 0.697 5.047 4.350 -0.000 0.000 0.264 41 E C -0.387 176.224 176.600 0.018 0.000 0.946 41 E CA -1.336 55.075 56.400 0.018 0.000 0.806 41 E CB 1.250 30.959 29.700 0.015 0.000 1.334 41 E HN 0.053 nan 8.360 nan 0.000 0.429 42 I N 1.499 122.080 120.570 0.018 0.000 2.638 42 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 42 I C 0.507 176.632 176.117 0.014 0.000 1.088 42 I CA -0.001 61.309 61.300 0.017 0.000 1.397 42 I CB 0.637 38.648 38.000 0.018 0.000 1.414 42 I HN 0.305 nan 8.210 nan 0.000 0.566 43 V N 3.452 123.374 119.914 0.013 0.000 3.641 43 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 43 V C 1.773 177.874 176.094 0.012 0.000 1.027 43 V CA -0.077 62.230 62.300 0.011 0.000 1.032 43 V CB -0.535 31.294 31.823 0.009 0.000 1.238 43 V HN 0.889 nan 8.190 nan 0.000 0.439 44 K N 0.153 120.560 120.400 0.011 0.000 2.113 44 K HA -0.220 4.100 4.320 -0.000 0.000 0.224 44 K C 2.069 178.676 176.600 0.012 0.000 0.975 44 K CA 4.319 60.613 56.287 0.011 0.000 0.973 44 K CB -1.854 30.653 32.500 0.011 0.000 0.867 44 K HN 2.684 nan 8.250 nan 0.000 0.470 45 G N -1.180 107.628 108.800 0.013 0.000 3.259 45 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 45 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 45 G C -0.054 174.855 174.900 0.015 0.000 0.993 45 G CA 0.657 45.766 45.100 0.014 0.000 0.836 45 G HN 0.886 nan 8.290 nan 0.000 0.514 46 D N 0.138 120.547 120.400 0.015 0.000 2.329 46 D HA 0.473 5.113 4.640 -0.000 0.000 0.246 46 D C 1.659 177.969 176.300 0.017 0.000 1.111 46 D CA -0.464 53.546 54.000 0.016 0.000 0.941 46 D CB 1.038 41.847 40.800 0.015 0.000 1.169 46 D HN 0.002 nan 8.370 nan 0.000 0.441 47 I N 2.079 122.660 120.570 0.018 0.000 2.286 47 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 47 I C 1.767 177.893 176.117 0.014 0.000 1.115 47 I CA 1.645 62.956 61.300 0.017 0.000 1.392 47 I CB -0.103 37.907 38.000 0.018 0.000 1.065 47 I HN 0.412 nan 8.210 nan 0.000 0.418 48 K N -0.012 120.397 120.400 0.015 0.000 2.025 48 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 48 K C 1.889 178.500 176.600 0.019 0.000 1.049 48 K CA 1.641 57.939 56.287 0.019 0.000 0.933 48 K CB -0.362 32.151 32.500 0.021 0.000 0.714 48 K HN 0.386 nan 8.250 nan 0.000 0.438 49 D N 0.913 121.323 120.400 0.017 0.000 2.144 49 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 49 D C 1.983 178.288 176.300 0.008 0.000 0.978 49 D CA 1.152 55.161 54.000 0.015 0.000 0.833 49 D CB 0.169 40.977 40.800 0.014 0.000 0.961 49 D HN 0.271 nan 8.370 nan 0.000 0.470 50 Q N -0.221 119.584 119.800 0.009 0.000 2.123 50 Q HA -0.061 4.278 4.340 -0.000 0.000 0.199 50 Q C 2.031 178.028 176.000 -0.004 0.000 0.966 50 Q CA 0.988 56.795 55.803 0.006 0.000 0.845 50 Q CB 0.137 28.884 28.738 0.015 0.000 0.907 50 Q HN 0.166 nan 8.270 nan 0.000 0.439 51 T N 0.408 114.961 114.554 -0.003 0.000 2.867 51 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 51 T C 1.660 176.314 174.700 -0.076 0.000 1.057 51 T CA 0.968 63.059 62.100 -0.014 0.000 1.136 51 T CB -0.071 68.802 68.868 0.010 0.000 0.874 51 T HN 0.214 nan 8.240 nan 0.000 0.466 52 R N 0.527 120.995 120.500 -0.053 0.000 2.073 52 R HA -0.064 4.275 4.340 -0.000 0.000 0.229 52 R C 2.560 178.793 176.300 -0.111 0.000 1.120 52 R CA 1.126 57.178 56.100 -0.080 0.000 0.967 52 R CB -0.113 30.203 30.300 0.028 0.000 0.862 52 R HN 0.163 nan 8.270 nan 0.000 0.436 53 Q N 0.265 120.031 119.800 -0.056 0.000 2.050 53 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 53 Q C 1.914 177.872 176.000 -0.070 0.000 0.980 53 Q CA 1.950 57.726 55.803 -0.045 0.000 0.840 53 Q CB -0.306 28.422 28.738 -0.016 0.000 0.898 53 Q HN 0.197 nan 8.270 nan 0.000 0.424 54 V N 0.527 120.400 119.914 -0.069 0.000 2.233 54 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 54 V C 2.368 178.385 176.094 -0.128 0.000 1.050 54 V CA 2.054 64.319 62.300 -0.059 0.000 1.010 54 V CB -0.739 31.071 31.823 -0.022 0.000 0.637 54 V HN 0.400 nan 8.190 nan 0.000 0.444 55 L N -0.518 120.542 121.223 -0.271 0.000 2.129 55 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 55 L C 2.522 179.123 176.870 -0.449 0.000 1.087 55 L CA 1.680 56.208 54.840 -0.520 0.000 0.757 55 L CB -0.551 40.788 42.059 -1.200 0.000 0.896 55 L HN 0.422 nan 8.230 nan 0.000 0.434 56 E N -0.241 119.784 120.200 -0.292 0.000 2.072 56 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 56 E C 1.933 178.497 176.600 -0.061 0.000 0.982 56 E CA 0.801 57.142 56.400 -0.098 0.000 0.803 56 E CB 0.106 29.785 29.700 -0.034 0.000 0.755 56 E HN 0.434 nan 8.360 nan 0.000 0.453 57 N N 0.466 119.129 118.700 -0.062 0.000 2.223 57 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 57 N C 1.745 177.241 175.510 -0.023 0.000 1.016 57 N CA 0.878 53.908 53.050 -0.033 0.000 0.863 57 N CB -0.044 38.434 38.487 -0.015 0.000 0.983 57 N HN 0.224 nan 8.380 nan 0.000 0.429 58 I N 0.942 121.495 120.570 -0.029 0.000 2.286 58 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 58 I C 2.416 178.537 176.117 0.007 0.000 1.104 58 I CA 0.811 62.115 61.300 0.006 0.000 1.397 58 I CB -0.097 37.928 38.000 0.042 0.000 1.072 58 I HN 0.107 nan 8.210 nan 0.000 0.417 59 K N 1.529 121.921 120.400 -0.013 0.000 2.026 59 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 59 K C 2.200 178.804 176.600 0.006 0.000 1.048 59 K CA 1.593 57.885 56.287 0.009 0.000 0.929 59 K CB -0.122 32.401 32.500 0.038 0.000 0.713 59 K HN 0.265 nan 8.250 nan 0.000 0.439 60 A N 1.342 124.156 122.820 -0.009 0.000 1.908 60 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 60 A C 2.100 179.667 177.584 -0.028 0.000 1.181 60 A CA 1.654 53.677 52.037 -0.023 0.000 0.627 60 A CB -0.599 18.377 19.000 -0.041 0.000 0.818 60 A HN 0.379 nan 8.150 nan 0.000 0.445 61 I N -0.578 119.977 120.570 -0.025 0.000 2.252 61 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 61 I C 2.407 178.517 176.117 -0.011 0.000 1.102 61 I CA 0.936 62.221 61.300 -0.025 0.000 1.385 61 I CB -0.353 37.639 38.000 -0.014 0.000 1.064 61 I HN 0.299 nan 8.210 nan 0.000 0.414 62 L N 0.460 121.683 121.223 0.001 0.000 1.970 62 L HA -0.253 4.086 4.340 -0.000 0.000 0.212 62 L C 2.586 179.503 176.870 0.079 0.000 1.071 62 L CA 1.701 56.555 54.840 0.023 0.000 0.751 62 L CB -0.650 41.444 42.059 0.058 0.000 0.889 62 L HN 0.232 nan 8.230 nan 0.000 0.432 63 E N -0.106 120.126 120.200 0.053 0.000 2.070 63 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 63 E C 2.214 178.839 176.600 0.041 0.000 1.004 63 E CA 1.303 57.731 56.400 0.046 0.000 0.805 63 E CB -0.242 29.468 29.700 0.017 0.000 0.744 63 E HN 0.531 nan 8.360 nan 0.000 0.451 64 A N 1.021 123.852 122.820 0.019 0.000 2.019 64 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 64 A C 2.212 179.825 177.584 0.047 0.000 1.164 64 A CA 1.493 53.536 52.037 0.011 0.000 0.644 64 A CB -0.295 18.688 19.000 -0.028 0.000 0.805 64 A HN 0.275 nan 8.150 nan 0.000 0.449 65 A N -2.083 120.785 122.820 0.080 0.000 2.251 65 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 65 A C 1.738 179.490 177.584 0.280 0.000 1.187 65 A CA 1.133 53.260 52.037 0.149 0.000 0.823 65 A CB -0.722 18.324 19.000 0.077 0.000 0.846 65 A HN 1.813 nan 8.150 nan 0.000 0.486 66 G N -2.364 106.551 108.800 0.191 0.000 2.157 66 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.248 66 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.248 66 G C 0.069 175.011 174.900 0.071 0.000 0.979 66 G CA 0.497 45.658 45.100 0.102 0.000 0.650 66 G HN 0.519 nan 8.290 nan 0.000 0.529 67 Y N 0.589 120.875 120.300 -0.023 0.000 2.654 67 Y HA 0.700 5.250 4.550 -0.000 0.000 0.328 67 Y C 1.008 176.902 175.900 -0.010 0.000 1.174 67 Y CA -0.284 57.803 58.100 -0.023 0.000 1.293 67 Y CB 1.767 40.217 38.460 -0.017 0.000 1.464 67 Y HN 0.468 nan 8.280 nan 0.000 0.559 68 S N -1.096 114.722 115.700 0.197 0.000 2.697 68 S HA 0.387 4.857 4.470 -0.000 0.000 0.289 68 S C 0.011 174.690 174.600 0.132 0.000 1.149 68 S CA -0.861 57.404 58.200 0.108 0.000 0.850 68 S CB 0.933 64.164 63.200 0.052 0.000 1.151 68 S HN 0.669 nan 8.310 nan 0.000 0.491 69 L N 1.087 122.359 121.223 0.082 0.000 2.191 69 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 69 L C 2.032 179.036 176.870 0.223 0.000 1.103 69 L CA 1.007 55.916 54.840 0.115 0.000 0.769 69 L CB -0.635 41.361 42.059 -0.106 0.000 0.908 69 L HN 0.689 nan 8.230 nan 0.000 0.438 70 N N -0.318 118.463 118.700 0.135 0.000 2.512 70 N HA -0.130 4.609 4.740 -0.000 0.000 0.183 70 N C 0.727 176.323 175.510 0.142 0.000 1.073 70 N CA 0.844 53.972 53.050 0.131 0.000 0.911 70 N CB -0.029 38.500 38.487 0.070 0.000 0.964 70 N HN 0.372 nan 8.380 nan 0.000 0.447 71 D N 0.560 121.062 120.400 0.169 0.000 2.333 71 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 71 D C 0.408 176.824 176.300 0.194 0.000 0.984 71 D CA 0.097 54.214 54.000 0.195 0.000 0.873 71 D CB 0.329 41.309 40.800 0.301 0.000 0.935 71 D HN -0.082 nan 8.370 nan 0.000 0.521 72 V N 2.771 122.794 119.914 0.183 0.000 2.540 72 V HA -0.040 4.080 4.120 -0.000 0.000 0.297 72 V C 1.754 177.866 176.094 0.030 0.000 1.024 72 V CA 0.345 62.701 62.300 0.093 0.000 1.105 72 V CB 0.486 32.373 31.823 0.106 0.000 0.938 72 V HN 0.135 nan 8.190 nan 0.000 0.482 73 I N 1.298 121.876 120.570 0.014 0.000 3.790 73 I HA 0.441 4.611 4.170 -0.000 0.000 0.305 73 I C 0.792 176.890 176.117 -0.031 0.000 1.253 73 I CA 0.375 61.680 61.300 0.008 0.000 1.355 73 I CB 0.318 38.346 38.000 0.047 0.000 1.137 73 I HN 0.460 nan 8.210 nan 0.000 0.435 74 K N 1.685 122.055 120.400 -0.050 0.000 2.513 74 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 74 K C -1.836 174.710 176.600 -0.090 0.000 0.939 74 K CA -0.530 55.723 56.287 -0.057 0.000 0.793 74 K CB 3.406 35.898 32.500 -0.014 0.000 1.241 74 K HN -0.020 nan 8.250 nan 0.000 0.431 75 V N 2.349 122.200 119.914 -0.105 0.000 2.709 75 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 75 V C -0.750 175.295 176.094 -0.082 0.000 1.062 75 V CA -0.677 61.562 62.300 -0.100 0.000 0.901 75 V CB 2.262 33.991 31.823 -0.156 0.000 1.003 75 V HN 0.844 nan 8.190 nan 0.000 0.425 76 T N 3.703 118.200 114.554 -0.095 0.000 2.807 76 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 76 T C -0.617 173.915 174.700 -0.279 0.000 0.993 76 T CA -0.433 61.533 62.100 -0.224 0.000 0.970 76 T CB 1.686 70.383 68.868 -0.285 0.000 0.950 76 T HN 0.351 nan 8.240 nan 0.000 0.441 77 V N 4.046 123.758 119.914 -0.336 0.000 2.409 77 V HA 0.419 4.538 4.120 -0.000 0.000 0.291 77 V C -1.288 174.624 176.094 -0.303 0.000 1.020 77 V CA -0.920 61.248 62.300 -0.221 0.000 0.848 77 V CB 0.856 32.612 31.823 -0.111 0.000 0.990 77 V HN 0.807 nan 8.190 nan 0.000 0.430 78 Y N 5.143 125.465 120.300 0.037 0.000 2.342 78 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 78 Y C 0.049 175.970 175.900 0.035 0.000 0.965 78 Y CA -0.605 57.514 58.100 0.031 0.000 1.159 78 Y CB 1.332 39.805 38.460 0.021 0.000 1.157 78 Y HN 0.419 nan 8.280 nan 0.000 0.486 79 L N 3.291 124.619 121.223 0.174 0.000 2.334 79 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 79 L C 1.296 178.228 176.870 0.103 0.000 1.013 79 L CA -0.851 54.063 54.840 0.122 0.000 0.816 79 L CB 2.278 44.405 42.059 0.113 0.000 1.278 79 L HN 0.613 nan 8.230 nan 0.000 0.431 80 K N 0.941 121.387 120.400 0.077 0.000 2.031 80 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 80 K C -0.311 176.319 176.600 0.050 0.000 1.049 80 K CA 1.454 57.774 56.287 0.056 0.000 0.939 80 K CB 0.311 32.837 32.500 0.043 0.000 0.717 80 K HN 0.826 nan 8.250 nan 0.000 0.438 81 D N -2.687 117.746 120.400 0.055 0.000 2.609 81 D HA 0.301 4.941 4.640 -0.000 0.000 0.239 81 D C -0.116 176.221 176.300 0.061 0.000 1.229 81 D CA -0.505 53.525 54.000 0.049 0.000 0.808 81 D CB 0.924 41.746 40.800 0.037 0.000 1.448 81 D HN 0.042 nan 8.370 nan 0.000 0.433 82 M N 0.221 119.852 119.600 0.051 0.000 1.868 82 M HA 0.475 4.955 4.480 -0.000 0.000 0.227 82 M C 1.839 178.179 176.300 0.067 0.000 1.334 82 M CA 1.005 56.340 55.300 0.060 0.000 0.974 82 M CB -1.916 30.699 32.600 0.025 0.000 1.303 82 M HN 1.758 nan 8.290 nan 0.000 0.446 83 N N -1.226 117.519 118.700 0.076 0.000 2.900 83 N HA -0.213 4.527 4.740 -0.000 0.000 0.240 83 N C 0.744 176.301 175.510 0.079 0.000 0.953 83 N CA 2.110 55.202 53.050 0.070 0.000 0.950 83 N CB -2.365 36.149 38.487 0.045 0.000 1.102 83 N HN 1.004 nan 8.380 nan 0.000 0.593 84 D N -2.784 117.677 120.400 0.101 0.000 2.479 84 D HA 0.365 5.005 4.640 -0.000 0.000 0.221 84 D C 1.185 177.538 176.300 0.088 0.000 1.104 84 D CA 0.205 54.252 54.000 0.079 0.000 0.849 84 D CB -0.124 40.714 40.800 0.065 0.000 1.072 84 D HN 0.558 nan 8.370 nan 0.000 0.502 85 F N 1.729 121.678 119.950 -0.002 0.000 2.161 85 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 85 F C 1.982 177.776 175.800 -0.010 0.000 1.089 85 F CA 1.660 59.650 58.000 -0.016 0.000 1.282 85 F CB -0.063 38.920 39.000 -0.029 0.000 1.010 85 F HN -0.038 nan 8.300 nan 0.000 0.485 86 A N 0.600 123.499 122.820 0.132 0.000 1.835 86 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 86 A C 2.254 179.805 177.584 -0.055 0.000 1.199 86 A CA 2.070 54.137 52.037 0.051 0.000 0.615 86 A CB -0.843 18.220 19.000 0.105 0.000 0.838 86 A HN 0.441 nan 8.150 nan 0.000 0.444 87 K N -1.011 119.378 120.400 -0.018 0.000 2.063 87 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 87 K C 2.197 178.769 176.600 -0.048 0.000 1.048 87 K CA 1.592 57.868 56.287 -0.017 0.000 0.928 87 K CB -0.314 32.188 32.500 0.004 0.000 0.713 87 K HN 0.527 nan 8.250 nan 0.000 0.442 88 M N 1.660 121.202 119.600 -0.097 0.000 2.108 88 M HA -0.201 4.278 4.480 -0.000 0.000 0.261 88 M C 1.602 177.819 176.300 -0.138 0.000 1.066 88 M CA 1.872 57.105 55.300 -0.113 0.000 1.107 88 M CB -0.709 31.789 32.600 -0.170 0.000 1.356 88 M HN 0.035 nan 8.290 nan 0.000 0.406 89 N N 0.328 118.832 118.700 -0.326 0.000 2.309 89 N HA -0.134 4.605 4.740 -0.000 0.000 0.182 89 N C 1.479 176.972 175.510 -0.029 0.000 1.018 89 N CA 1.378 54.253 53.050 -0.292 0.000 0.876 89 N CB 0.025 38.179 38.487 -0.556 0.000 0.972 89 N HN 0.494 nan 8.380 nan 0.000 0.434 90 E N -0.925 119.264 120.200 -0.018 0.000 2.047 90 E HA -0.094 4.255 4.350 -0.000 0.000 0.191 90 E C 1.744 178.389 176.600 0.074 0.000 0.987 90 E CA 1.048 57.467 56.400 0.031 0.000 0.799 90 E CB 0.134 29.845 29.700 0.019 0.000 0.752 90 E HN 0.136 nan 8.360 nan 0.000 0.449 91 V N 0.381 120.347 119.914 0.087 0.000 2.453 91 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 91 V C 1.924 178.152 176.094 0.223 0.000 1.048 91 V CA 1.543 63.926 62.300 0.138 0.000 1.049 91 V CB -0.517 31.371 31.823 0.108 0.000 0.672 91 V HN 0.332 nan 8.190 nan 0.000 0.457 92 Y N 1.707 122.045 120.300 0.064 0.000 2.165 92 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 92 Y C 2.394 178.397 175.900 0.172 0.000 1.155 92 Y CA 1.589 59.758 58.100 0.115 0.000 1.164 92 Y CB -0.381 38.098 38.460 0.031 0.000 0.978 92 Y HN 0.172 nan 8.280 nan 0.000 0.513 93 A N -0.168 122.821 122.820 0.281 0.000 2.067 93 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 93 A C 2.147 179.762 177.584 0.051 0.000 1.158 93 A CA 1.559 53.704 52.037 0.180 0.000 0.661 93 A CB -0.808 18.277 19.000 0.141 0.000 0.801 93 A HN 0.682 nan 8.150 nan 0.000 0.452 94 E N -1.627 118.593 120.200 0.033 0.000 2.150 94 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 94 E C 1.282 177.675 176.600 -0.344 0.000 0.985 94 E CA 1.241 57.563 56.400 -0.129 0.000 0.814 94 E CB -0.155 29.474 29.700 -0.118 0.000 0.752 94 E HN 0.756 nan 8.360 nan 0.000 0.466 95 Y N -1.888 118.234 120.300 -0.298 0.000 2.479 95 Y HA 0.144 4.693 4.550 -0.000 0.000 0.283 95 Y C 0.851 176.287 175.900 -0.773 0.000 1.109 95 Y CA 0.309 58.065 58.100 -0.574 0.000 1.239 95 Y CB 0.554 38.543 38.460 -0.786 0.000 1.108 95 Y HN 0.023 nan 8.280 nan 0.000 0.548 96 F N -1.681 118.192 119.950 -0.127 0.000 2.772 96 F HA 0.384 4.911 4.527 -0.000 0.000 0.316 96 F C 1.853 177.644 175.800 -0.015 0.000 1.114 96 F CA -0.434 57.493 58.000 -0.121 0.000 1.191 96 F CB -0.015 38.820 39.000 -0.276 0.000 1.065 96 F HN -0.078 nan 8.300 nan 0.000 0.534 97 G N -0.328 108.541 108.800 0.116 0.000 2.535 97 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 97 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 97 G C 1.588 176.539 174.900 0.085 0.000 1.122 97 G CA 0.803 45.971 45.100 0.113 0.000 0.769 97 G HN 0.196 nan 8.290 nan 0.000 0.549 98 E N 0.175 120.418 120.200 0.071 0.000 2.256 98 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 98 E C 2.827 179.472 176.600 0.076 0.000 0.908 98 E CA 0.930 57.362 56.400 0.054 0.000 0.915 98 E CB 0.039 29.752 29.700 0.021 0.000 0.890 98 E HN 0.478 nan 8.360 nan 0.000 0.484 99 S N 0.655 116.421 115.700 0.110 0.000 2.470 99 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 99 S C 0.634 175.304 174.600 0.116 0.000 1.006 99 S CA 0.071 58.341 58.200 0.116 0.000 0.934 99 S CB -0.193 63.099 63.200 0.153 0.000 0.778 99 S HN 0.049 nan 8.310 nan 0.000 0.517 100 K N 2.460 122.948 120.400 0.148 0.000 4.814 100 K HA -0.113 4.207 4.320 -0.000 0.000 0.295 100 K C -2.379 174.264 176.600 0.072 0.000 0.828 100 K CA 0.548 56.913 56.287 0.129 0.000 0.895 100 K CB -1.146 31.417 32.500 0.105 0.000 1.810 100 K HN 0.542 nan 8.250 nan 0.000 0.418 101 P HA 0.176 nan 4.420 nan 0.000 0.277 101 P C -0.388 176.899 177.300 -0.023 0.000 1.271 101 P CA -0.598 62.482 63.100 -0.034 0.000 0.795 101 P CB 0.757 32.368 31.700 -0.147 0.000 1.101 102 A N 1.191 123.995 122.820 -0.027 0.000 2.483 102 A HA 0.311 4.631 4.320 -0.000 0.000 0.238 102 A C 0.499 178.061 177.584 -0.036 0.000 1.070 102 A CA 0.157 52.182 52.037 -0.020 0.000 0.770 102 A CB -0.276 18.713 19.000 -0.017 0.000 1.008 102 A HN 0.649 nan 8.150 nan 0.000 0.497 103 R N 0.985 121.466 120.500 -0.032 0.000 2.740 103 R HA 0.636 4.976 4.340 -0.000 0.000 0.273 103 R C -2.204 174.059 176.300 -0.061 0.000 0.998 103 R CA -0.500 55.569 56.100 -0.052 0.000 0.900 103 R CB 2.114 32.381 30.300 -0.055 0.000 1.223 103 R HN 0.532 nan 8.270 nan 0.000 0.466 104 V N 2.135 121.996 119.914 -0.089 0.000 2.525 104 V HA 0.708 4.827 4.120 -0.000 0.000 0.299 104 V C -0.857 175.154 176.094 -0.140 0.000 1.034 104 V CA -0.719 61.521 62.300 -0.101 0.000 0.863 104 V CB 1.593 33.350 31.823 -0.109 0.000 0.999 104 V HN 0.893 nan 8.190 nan 0.000 0.423 105 A N 4.291 127.053 122.820 -0.097 0.000 2.330 105 A HA 0.933 5.253 4.320 -0.000 0.000 0.313 105 A C -1.101 176.446 177.584 -0.062 0.000 1.124 105 A CA -0.634 51.363 52.037 -0.066 0.000 0.774 105 A CB 1.895 20.953 19.000 0.097 0.000 1.198 105 A HN 0.950 nan 8.150 nan 0.000 0.465 106 V N 1.553 121.431 119.914 -0.059 0.000 3.114 106 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 106 V C -0.944 175.195 176.094 0.075 0.000 1.168 106 V CA -0.605 61.698 62.300 0.005 0.000 1.015 106 V CB 2.139 33.981 31.823 0.031 0.000 1.050 106 V HN 0.988 nan 8.190 nan 0.000 0.433 107 E N 2.480 122.722 120.200 0.070 0.000 2.133 107 E HA 0.605 4.955 4.350 -0.000 0.000 0.274 107 E C -0.704 175.948 176.600 0.087 0.000 0.930 107 E CA -0.455 55.993 56.400 0.082 0.000 0.770 107 E CB 1.806 31.534 29.700 0.047 0.000 1.104 107 E HN 0.712 nan 8.360 nan 0.000 0.403 108 V N 1.216 121.191 119.914 0.102 0.000 3.369 108 V HA 0.455 4.574 4.120 -0.000 0.000 0.301 108 V C 0.785 176.900 176.094 0.034 0.000 1.184 108 V CA -0.308 62.031 62.300 0.065 0.000 1.013 108 V CB 1.328 33.180 31.823 0.049 0.000 1.230 108 V HN 0.670 nan 8.190 nan 0.000 0.464 109 S N -0.385 115.322 115.700 0.011 0.000 2.355 109 S HA 0.224 4.693 4.470 -0.000 0.000 0.216 109 S C 0.842 175.444 174.600 0.003 0.000 1.037 109 S CA 0.811 59.014 58.200 0.005 0.000 0.955 109 S CB -0.177 63.021 63.200 -0.004 0.000 0.877 109 S HN 0.797 nan 8.310 nan 0.000 0.488 110 R N 0.075 120.569 120.500 -0.011 0.000 2.673 110 R HA 0.605 4.945 4.340 -0.000 0.000 0.281 110 R C -1.854 174.429 176.300 -0.027 0.000 0.991 110 R CA -0.473 55.620 56.100 -0.012 0.000 0.896 110 R CB 0.997 31.288 30.300 -0.015 0.000 1.201 110 R HN 0.167 nan 8.270 nan 0.000 0.457 111 L N 3.423 124.637 121.223 -0.014 0.000 2.313 111 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 111 L C -2.116 174.742 176.870 -0.020 0.000 1.010 111 L CA -2.691 52.135 54.840 -0.023 0.000 0.814 111 L CB 2.151 44.216 42.059 0.010 0.000 1.304 111 L HN 0.534 nan 8.230 nan 0.000 0.441 112 P HA 0.015 nan 4.420 nan 0.000 0.261 112 P C -0.655 176.647 177.300 0.004 0.000 1.183 112 P CA 0.169 63.260 63.100 -0.016 0.000 0.761 112 P CB 0.328 32.017 31.700 -0.018 0.000 0.785 113 K N 2.089 122.492 120.400 0.005 0.000 3.281 113 K HA -0.242 4.078 4.320 -0.000 0.000 0.295 113 K C 0.269 176.876 176.600 0.011 0.000 1.233 113 K CA 1.208 57.502 56.287 0.012 0.000 0.866 113 K CB -2.750 29.762 32.500 0.020 0.000 1.265 113 K HN 0.693 nan 8.250 nan 0.000 0.482 114 D N -1.707 118.698 120.400 0.007 0.000 2.751 114 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 114 D C 0.104 176.414 176.300 0.016 0.000 1.149 114 D CA 1.011 55.017 54.000 0.010 0.000 0.682 114 D CB -0.482 40.323 40.800 0.008 0.000 1.068 114 D HN 0.412 nan 8.370 nan 0.000 0.429 115 V N -2.751 117.175 119.914 0.020 0.000 3.319 115 V HA 0.234 4.354 4.120 -0.000 0.000 0.303 115 V C 1.938 178.051 176.094 0.031 0.000 1.094 115 V CA -0.371 61.944 62.300 0.026 0.000 1.106 115 V CB 0.963 32.804 31.823 0.030 0.000 1.099 115 V HN 0.170 nan 8.190 nan 0.000 0.476 116 L N 1.370 122.613 121.223 0.034 0.000 2.492 116 L HA 0.455 4.795 4.340 -0.000 0.000 0.223 116 L C 0.716 177.618 176.870 0.053 0.000 1.132 116 L CA 0.934 55.797 54.840 0.040 0.000 0.850 116 L CB -0.023 42.057 42.059 0.034 0.000 0.966 116 L HN 0.711 nan 8.230 nan 0.000 0.454 117 I N -0.956 119.648 120.570 0.057 0.000 2.828 117 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 117 I C -1.758 174.412 176.117 0.089 0.000 1.459 117 I CA -0.474 60.872 61.300 0.077 0.000 1.015 117 I CB 2.730 40.767 38.000 0.062 0.000 1.345 117 I HN -0.113 nan 8.210 nan 0.000 0.449 118 E N 6.976 127.258 120.200 0.136 0.000 2.293 118 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 118 E C -1.820 174.894 176.600 0.189 0.000 0.879 118 E CA -0.726 55.768 56.400 0.157 0.000 0.756 118 E CB 2.433 32.237 29.700 0.173 0.000 1.208 118 E HN 0.554 nan 8.360 nan 0.000 0.428 119 I N 3.396 124.057 120.570 0.153 0.000 2.569 119 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 119 I C -0.580 175.614 176.117 0.128 0.000 1.088 119 I CA -0.687 60.690 61.300 0.128 0.000 1.047 119 I CB 2.065 40.135 38.000 0.117 0.000 1.237 119 I HN 0.552 nan 8.210 nan 0.000 0.421 120 E N 5.723 125.993 120.200 0.117 0.000 2.249 120 E HA 0.931 5.281 4.350 -0.000 0.000 0.263 120 E C -1.132 175.508 176.600 0.066 0.000 0.950 120 E CA -1.026 55.443 56.400 0.115 0.000 0.827 120 E CB 2.839 32.632 29.700 0.155 0.000 1.220 120 E HN 0.619 nan 8.360 nan 0.000 0.411 121 A N 1.421 124.278 122.820 0.062 0.000 2.605 121 A HA 0.599 4.919 4.320 -0.000 0.000 0.294 121 A C -1.456 176.124 177.584 -0.006 0.000 1.062 121 A CA -0.825 51.218 52.037 0.010 0.000 0.682 121 A CB 1.109 20.107 19.000 -0.004 0.000 1.278 121 A HN 0.572 nan 8.150 nan 0.000 0.410 122 I N 0.859 121.399 120.570 -0.050 0.000 2.498 122 I HA 0.675 4.845 4.170 -0.000 0.000 0.290 122 I C 0.355 176.423 176.117 -0.081 0.000 1.032 122 I CA -0.548 60.673 61.300 -0.130 0.000 1.073 122 I CB 2.078 40.008 38.000 -0.116 0.000 1.251 122 I HN 0.879 nan 8.210 nan 0.000 0.426 123 A N 5.312 128.058 122.820 -0.125 0.000 2.386 123 A HA 0.838 5.158 4.320 -0.000 0.000 0.308 123 A C -1.886 175.778 177.584 0.133 0.000 1.128 123 A CA -0.502 51.529 52.037 -0.010 0.000 0.789 123 A CB 1.771 20.700 19.000 -0.119 0.000 1.325 123 A HN 0.676 nan 8.150 nan 0.000 0.437 124 Y N 0.177 120.536 120.300 0.098 0.000 2.401 124 Y HA 0.553 5.103 4.550 -0.000 0.000 0.330 124 Y C -0.854 175.028 175.900 -0.030 0.000 1.071 124 Y CA -0.400 57.678 58.100 -0.038 0.000 1.049 124 Y CB 1.612 39.889 38.460 -0.304 0.000 1.239 124 Y HN 0.631 nan 8.280 nan 0.000 0.437 125 K N 6.261 126.237 120.400 -0.706 0.000 2.450 125 K HA 0.219 4.539 4.320 -0.000 0.000 0.257 125 K C -0.431 175.631 176.600 -0.897 0.000 0.953 125 K CA -0.735 55.138 56.287 -0.690 0.000 0.844 125 K CB 1.132 33.163 32.500 -0.782 0.000 1.103 125 K HN 0.845 nan 8.250 nan 0.000 0.429 126 E N 0.000 119.809 120.200 -0.651 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.143 56.400 -0.429 0.000 0.976 126 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440