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 2x17_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 L N 2.194 123.377 121.223 -0.065 0.000 2.439 2 L HA 0.340 4.679 4.340 -0.001 0.000 0.269 2 L C 0.953 177.804 176.870 -0.032 0.000 1.179 2 L CA -0.124 54.690 54.840 -0.043 0.000 0.828 2 L CB 0.911 42.935 42.059 -0.059 0.000 1.106 2 L HN 0.814 nan 8.230 nan 0.000 0.467 3 S N 0.430 116.121 115.700 -0.015 0.000 2.576 3 S HA 0.030 4.499 4.470 -0.001 0.000 0.276 3 S C 0.903 175.492 174.600 -0.020 0.000 1.339 3 S CA -0.570 57.621 58.200 -0.015 0.000 1.039 3 S CB 1.219 64.414 63.200 -0.007 0.000 0.902 3 S HN 0.785 nan 8.310 nan 0.000 0.516 4 E N 1.443 121.630 120.200 -0.021 0.000 2.147 4 E HA -0.274 4.076 4.350 -0.001 0.000 0.199 4 E C 2.135 178.723 176.600 -0.021 0.000 1.005 4 E CA 1.301 57.687 56.400 -0.024 0.000 0.810 4 E CB -0.056 29.632 29.700 -0.020 0.000 0.736 4 E HN 0.779 nan 8.360 nan 0.000 0.460 5 R N -0.424 120.067 120.500 -0.015 0.000 2.075 5 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 5 R C 2.372 178.666 176.300 -0.009 0.000 1.126 5 R CA 1.489 57.582 56.100 -0.012 0.000 0.963 5 R CB -0.125 30.170 30.300 -0.009 0.000 0.858 5 R HN 0.168 nan 8.270 nan 0.000 0.435 6 M N 0.308 119.906 119.600 -0.002 0.000 2.156 6 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 6 M C 1.816 178.123 176.300 0.011 0.000 1.067 6 M CA 1.377 56.685 55.300 0.014 0.000 1.131 6 M CB -0.391 32.226 32.600 0.029 0.000 1.368 6 M HN 0.230 nan 8.290 nan 0.000 0.416 7 L N 0.268 121.483 121.223 -0.013 0.000 2.079 7 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 7 L C 2.280 179.127 176.870 -0.038 0.000 1.081 7 L CA 2.020 56.838 54.840 -0.037 0.000 0.752 7 L CB -0.843 41.177 42.059 -0.065 0.000 0.896 7 L HN 0.430 nan 8.230 nan 0.000 0.433 8 K N -0.915 119.465 120.400 -0.033 0.000 2.057 8 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 8 K C 1.967 178.542 176.600 -0.041 0.000 1.050 8 K CA 1.163 57.428 56.287 -0.036 0.000 0.935 8 K CB -0.183 32.299 32.500 -0.030 0.000 0.715 8 K HN 0.443 nan 8.250 nan 0.000 0.439 9 A N 0.963 123.764 122.820 -0.031 0.000 1.969 9 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 9 A C 2.014 179.560 177.584 -0.064 0.000 1.169 9 A CA 0.991 53.003 52.037 -0.041 0.000 0.635 9 A CB -0.366 18.623 19.000 -0.018 0.000 0.810 9 A HN 0.283 nan 8.150 nan 0.000 0.445 10 L N -0.500 120.712 121.223 -0.018 0.000 2.131 10 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 10 L C 2.254 179.056 176.870 -0.114 0.000 1.087 10 L CA 0.798 55.639 54.840 0.003 0.000 0.767 10 L CB -0.483 41.676 42.059 0.167 0.000 0.917 10 L HN 0.349 nan 8.230 nan 0.000 0.441 11 N N 0.081 118.736 118.700 -0.076 0.000 2.188 11 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 11 N C 1.321 176.768 175.510 -0.104 0.000 1.018 11 N CA 1.329 54.333 53.050 -0.077 0.000 0.858 11 N CB -0.152 38.302 38.487 -0.055 0.000 0.989 11 N HN 0.308 nan 8.380 nan 0.000 0.426 12 D N 0.501 120.831 120.400 -0.115 0.000 2.144 12 D HA -0.127 4.513 4.640 -0.001 0.000 0.200 12 D C 1.957 178.151 176.300 -0.176 0.000 0.978 12 D CA 0.846 54.779 54.000 -0.112 0.000 0.833 12 D CB -0.178 40.568 40.800 -0.089 0.000 0.961 12 D HN 0.190 nan 8.370 nan 0.000 0.470 13 Q N 0.430 120.039 119.800 -0.317 0.000 2.172 13 Q HA 0.010 4.349 4.340 -0.001 0.000 0.200 13 Q C 2.073 177.730 176.000 -0.570 0.000 0.964 13 Q CA 0.616 56.112 55.803 -0.510 0.000 0.855 13 Q CB -0.406 27.852 28.738 -0.800 0.000 0.918 13 Q HN 0.312 nan 8.270 nan 0.000 0.444 14 L N 0.449 121.358 121.223 -0.522 0.000 2.042 14 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 14 L C 2.256 179.097 176.870 -0.049 0.000 1.076 14 L CA 1.775 56.484 54.840 -0.218 0.000 0.749 14 L CB -0.436 41.599 42.059 -0.039 0.000 0.893 14 L HN 0.432 nan 8.230 nan 0.000 0.432 15 N N -0.119 118.552 118.700 -0.048 0.000 2.188 15 N HA -0.204 4.535 4.740 -0.001 0.000 0.184 15 N C 1.942 177.504 175.510 0.086 0.000 1.018 15 N CA 1.052 54.117 53.050 0.024 0.000 0.858 15 N CB 0.052 38.543 38.487 0.007 0.000 0.989 15 N HN 0.383 nan 8.380 nan 0.000 0.426 16 R N 0.498 121.024 120.500 0.043 0.000 2.092 16 R HA -0.026 4.314 4.340 -0.001 0.000 0.231 16 R C 1.844 178.277 176.300 0.222 0.000 1.119 16 R CA 0.903 57.090 56.100 0.145 0.000 0.970 16 R CB -0.027 30.287 30.300 0.024 0.000 0.864 16 R HN 0.302 nan 8.270 nan 0.000 0.440 17 E N 0.794 121.076 120.200 0.138 0.000 2.106 17 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 17 E C 2.123 178.855 176.600 0.219 0.000 0.984 17 E CA 0.835 57.371 56.400 0.227 0.000 0.806 17 E CB -0.054 29.814 29.700 0.281 0.000 0.750 17 E HN 0.348 nan 8.360 nan 0.000 0.458 18 L N -0.074 121.257 121.223 0.180 0.000 2.093 18 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 18 L C 2.540 179.522 176.870 0.187 0.000 1.085 18 L CA 0.958 55.888 54.840 0.150 0.000 0.755 18 L CB -0.389 41.731 42.059 0.102 0.000 0.904 18 L HN 0.118 nan 8.230 nan 0.000 0.435 19 Y N 0.072 120.448 120.300 0.126 0.000 2.242 19 Y HA -0.218 4.331 4.550 -0.001 0.000 0.291 19 Y C 2.712 178.697 175.900 0.142 0.000 1.137 19 Y CA 1.511 59.706 58.100 0.159 0.000 1.181 19 Y CB -0.134 38.420 38.460 0.156 0.000 0.989 19 Y HN 0.037 nan 8.280 nan 0.000 0.527 20 S N 0.380 116.161 115.700 0.136 0.000 2.370 20 S HA -0.242 4.227 4.470 -0.001 0.000 0.226 20 S C 2.265 176.788 174.600 -0.128 0.000 1.033 20 S CA 1.155 59.338 58.200 -0.027 0.000 1.011 20 S CB -0.795 62.575 63.200 0.285 0.000 0.852 20 S HN 0.657 nan 8.310 nan 0.000 0.457 21 A N -0.055 122.818 122.820 0.088 0.000 1.902 21 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 21 A C 1.919 179.611 177.584 0.181 0.000 1.181 21 A CA 1.344 53.475 52.037 0.157 0.000 0.623 21 A CB -0.851 18.225 19.000 0.128 0.000 0.818 21 A HN 0.649 nan 8.150 nan 0.000 0.443 22 Y N -0.991 119.268 120.300 -0.068 0.000 2.263 22 Y HA -0.089 4.461 4.550 -0.001 0.000 0.292 22 Y C 2.155 177.976 175.900 -0.131 0.000 1.130 22 Y CA 0.986 59.068 58.100 -0.031 0.000 1.179 22 Y CB 0.059 38.493 38.460 -0.043 0.000 0.998 22 Y HN 0.337 nan 8.280 nan 0.000 0.532 23 L N -0.596 120.371 121.223 -0.426 0.000 2.046 23 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 23 L C 1.711 178.430 176.870 -0.251 0.000 1.077 23 L CA 1.869 56.394 54.840 -0.525 0.000 0.747 23 L CB -1.008 40.497 42.059 -0.923 0.000 0.896 23 L HN 0.182 nan 8.230 nan 0.000 0.432 24 Y N -1.553 118.714 120.300 -0.055 0.000 2.373 24 Y HA -0.166 4.383 4.550 -0.001 0.000 0.293 24 Y C 2.345 178.328 175.900 0.138 0.000 1.129 24 Y CA 1.119 59.239 58.100 0.033 0.000 1.226 24 Y CB -0.959 37.541 38.460 0.066 0.000 1.000 24 Y HN 0.242 nan 8.280 nan 0.000 0.549 25 F N -0.048 119.963 119.950 0.103 0.000 2.259 25 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 25 F C 2.279 178.083 175.800 0.006 0.000 1.088 25 F CA 0.790 58.827 58.000 0.061 0.000 1.358 25 F CB 0.025 39.057 39.000 0.054 0.000 1.040 25 F HN 0.008 nan 8.300 nan 0.000 0.505 26 A N 0.346 123.100 122.820 -0.110 0.000 1.929 26 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 26 A C 2.172 179.802 177.584 0.077 0.000 1.176 26 A CA 1.450 53.407 52.037 -0.134 0.000 0.628 26 A CB -0.612 18.316 19.000 -0.121 0.000 0.816 26 A HN 0.465 nan 8.150 nan 0.000 0.444 27 M N -0.625 119.035 119.600 0.100 0.000 2.175 27 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 27 M C 2.512 178.973 176.300 0.268 0.000 1.063 27 M CA 1.177 56.516 55.300 0.064 0.000 1.119 27 M CB -0.380 32.186 32.600 -0.056 0.000 1.377 27 M HN 0.487 nan 8.290 nan 0.000 0.415 28 A N 0.617 123.588 122.820 0.252 0.000 1.902 28 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 28 A C 2.370 180.042 177.584 0.147 0.000 1.181 28 A CA 1.961 54.158 52.037 0.266 0.000 0.623 28 A CB -0.877 18.267 19.000 0.241 0.000 0.818 28 A HN 0.489 nan 8.150 nan 0.000 0.443 29 A N -1.366 121.444 122.820 -0.017 0.000 1.902 29 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 29 A C 2.158 179.773 177.584 0.052 0.000 1.181 29 A CA 1.721 53.725 52.037 -0.056 0.000 0.623 29 A CB -0.849 18.041 19.000 -0.182 0.000 0.818 29 A HN 0.808 nan 8.150 nan 0.000 0.443 30 Y N -0.660 119.629 120.300 -0.019 0.000 2.181 30 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 30 Y C 1.798 177.635 175.900 -0.105 0.000 1.146 30 Y CA 1.723 59.787 58.100 -0.060 0.000 1.164 30 Y CB -0.466 37.980 38.460 -0.025 0.000 0.982 30 Y HN 0.243 nan 8.280 nan 0.000 0.515 31 F N 0.513 120.387 119.950 -0.127 0.000 2.259 31 F HA -0.020 4.506 4.527 -0.001 0.000 0.298 31 F C 2.391 178.119 175.800 -0.121 0.000 1.088 31 F CA 1.541 59.420 58.000 -0.203 0.000 1.358 31 F CB -0.605 38.414 39.000 0.031 0.000 1.040 31 F HN 0.090 nan 8.300 nan 0.000 0.505 32 E N 0.370 120.643 120.200 0.121 0.000 2.106 32 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 32 E C 1.814 178.421 176.600 0.011 0.000 0.984 32 E CA 1.350 57.794 56.400 0.073 0.000 0.806 32 E CB -0.228 29.510 29.700 0.064 0.000 0.750 32 E HN 0.252 nan 8.360 nan 0.000 0.458 33 D N -0.427 119.950 120.400 -0.040 0.000 2.144 33 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 33 D C 1.536 177.788 176.300 -0.079 0.000 0.984 33 D CA 0.870 54.837 54.000 -0.056 0.000 0.834 33 D CB -0.028 40.736 40.800 -0.060 0.000 0.955 33 D HN 0.250 nan 8.370 nan 0.000 0.465 34 L N -0.800 120.333 121.223 -0.149 0.000 2.610 34 L HA 0.185 4.525 4.340 -0.001 0.000 0.232 34 L C 1.590 178.437 176.870 -0.037 0.000 1.149 34 L CA 0.526 55.289 54.840 -0.128 0.000 0.872 34 L CB -0.240 41.678 42.059 -0.235 0.000 0.992 34 L HN 0.302 nan 8.230 nan 0.000 0.447 35 G N 0.533 109.331 108.800 -0.003 0.000 2.147 35 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 35 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 35 G C 0.115 175.054 174.900 0.065 0.000 1.005 35 G CA -0.222 44.900 45.100 0.036 0.000 0.713 35 G HN 0.264 nan 8.290 nan 0.000 0.515 36 L N 0.587 121.858 121.223 0.081 0.000 2.352 36 L HA 0.367 4.706 4.340 -0.001 0.000 0.272 36 L C 1.504 178.471 176.870 0.161 0.000 1.109 36 L CA -0.525 54.392 54.840 0.128 0.000 0.952 36 L CB 0.649 42.773 42.059 0.108 0.000 1.314 36 L HN 0.233 nan 8.230 nan 0.000 0.427 37 E N 2.035 122.302 120.200 0.112 0.000 2.152 37 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 37 E C 1.993 178.646 176.600 0.088 0.000 0.983 37 E CA 1.025 57.482 56.400 0.095 0.000 0.818 37 E CB 0.219 29.955 29.700 0.061 0.000 0.758 37 E HN 0.891 nan 8.360 nan 0.000 0.467 38 G N 0.766 109.601 108.800 0.059 0.000 2.421 38 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 38 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 38 G C 1.237 176.107 174.900 -0.050 0.000 1.171 38 G CA 0.392 45.479 45.100 -0.021 0.000 0.775 38 G HN 0.126 nan 8.290 nan 0.000 0.543 39 F N 1.766 121.611 119.950 -0.176 0.000 2.134 39 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 39 F C 3.045 178.762 175.800 -0.139 0.000 1.097 39 F CA 1.046 58.819 58.000 -0.379 0.000 1.264 39 F CB -0.310 38.086 39.000 -1.007 0.000 1.001 39 F HN 0.242 nan 8.300 nan 0.000 0.479 40 A N 0.190 123.133 122.820 0.205 0.000 1.873 40 A HA -0.187 4.132 4.320 -0.001 0.000 0.215 40 A C 2.128 179.842 177.584 0.216 0.000 1.186 40 A CA 1.885 54.077 52.037 0.258 0.000 0.616 40 A CB -0.793 18.342 19.000 0.225 0.000 0.823 40 A HN 0.323 nan 8.150 nan 0.000 0.442 41 N N -1.349 117.447 118.700 0.161 0.000 2.120 41 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 41 N C 1.432 177.016 175.510 0.124 0.000 1.024 41 N CA 1.418 54.541 53.050 0.122 0.000 0.852 41 N CB -0.588 37.945 38.487 0.077 0.000 1.003 41 N HN 0.762 nan 8.380 nan 0.000 0.424 42 W N 1.359 122.629 121.300 -0.050 0.000 2.338 42 W HA -0.099 4.561 4.660 -0.001 0.000 0.304 42 W C 2.107 178.592 176.519 -0.056 0.000 1.212 42 W CA 1.221 58.517 57.345 -0.081 0.000 1.264 42 W CB -0.028 29.341 29.460 -0.151 0.000 1.142 42 W HN -0.036 nan 8.180 nan 0.000 0.512 43 M N 0.339 120.163 119.600 0.374 0.000 2.229 43 M HA -0.147 4.333 4.480 -0.001 0.000 0.264 43 M C 1.780 178.173 176.300 0.154 0.000 1.063 43 M CA 1.668 57.134 55.300 0.277 0.000 1.114 43 M CB -1.246 31.571 32.600 0.362 0.000 1.387 43 M HN 0.055 nan 8.290 nan 0.000 0.420 44 K N -0.004 120.494 120.400 0.165 0.000 2.057 44 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 44 K C 2.089 178.691 176.600 0.004 0.000 1.050 44 K CA 1.407 57.783 56.287 0.148 0.000 0.935 44 K CB -0.214 32.386 32.500 0.167 0.000 0.715 44 K HN 0.266 nan 8.250 nan 0.000 0.439 45 A N 1.148 123.914 122.820 -0.091 0.000 1.930 45 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 45 A C 2.157 179.573 177.584 -0.280 0.000 1.175 45 A CA 1.511 53.431 52.037 -0.194 0.000 0.627 45 A CB -0.414 18.422 19.000 -0.272 0.000 0.815 45 A HN 0.213 nan 8.150 nan 0.000 0.443 46 Q N -0.037 119.521 119.800 -0.405 0.000 2.119 46 Q HA 0.013 4.352 4.340 -0.001 0.000 0.201 46 Q C 2.013 177.910 176.000 -0.172 0.000 0.972 46 Q CA 2.009 57.537 55.803 -0.458 0.000 0.847 46 Q CB -0.625 27.662 28.738 -0.752 0.000 0.903 46 Q HN 0.539 nan 8.270 nan 0.000 0.433 47 A N 0.361 123.174 122.820 -0.013 0.000 1.933 47 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 47 A C 1.934 179.530 177.584 0.020 0.000 1.175 47 A CA 1.668 53.780 52.037 0.125 0.000 0.628 47 A CB -0.571 18.537 19.000 0.180 0.000 0.814 47 A HN 0.550 nan 8.150 nan 0.000 0.444 48 E N -0.423 119.750 120.200 -0.044 0.000 2.110 48 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 48 E C 1.931 178.487 176.600 -0.073 0.000 0.988 48 E CA 1.043 57.407 56.400 -0.061 0.000 0.804 48 E CB -0.094 29.564 29.700 -0.071 0.000 0.745 48 E HN 0.567 nan 8.360 nan 0.000 0.458 49 E N 0.792 120.920 120.200 -0.121 0.000 2.110 49 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 49 E C 1.920 178.291 176.600 -0.381 0.000 0.988 49 E CA 0.790 57.077 56.400 -0.187 0.000 0.804 49 E CB -0.017 29.564 29.700 -0.197 0.000 0.745 49 E HN 0.286 nan 8.360 nan 0.000 0.458 50 E N 0.618 120.670 120.200 -0.247 0.000 2.150 50 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 50 E C 2.309 178.928 176.600 0.031 0.000 0.985 50 E CA 0.419 56.736 56.400 -0.140 0.000 0.814 50 E CB -0.251 29.523 29.700 0.124 0.000 0.752 50 E HN 0.363 nan 8.360 nan 0.000 0.466 51 I N 0.868 121.453 120.570 0.025 0.000 2.286 51 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 51 I C 2.477 178.652 176.117 0.096 0.000 1.115 51 I CA 1.267 62.601 61.300 0.058 0.000 1.392 51 I CB -0.518 37.487 38.000 0.009 0.000 1.065 51 I HN 0.098 nan 8.210 nan 0.000 0.418 52 G N -0.164 108.681 108.800 0.075 0.000 2.418 52 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 52 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 52 G C 1.423 176.511 174.900 0.314 0.000 1.158 52 G CA 0.698 45.882 45.100 0.140 0.000 0.771 52 G HN 0.468 nan 8.290 nan 0.000 0.545 53 H N 0.412 119.665 119.070 0.305 0.000 2.387 53 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 53 H C 2.961 178.636 175.328 0.578 0.000 1.090 53 H CA 0.524 56.898 56.048 0.543 0.000 1.332 53 H CB 0.146 30.307 29.762 0.664 0.000 1.386 53 H HN 0.453 nan 8.280 nan 0.000 0.516 54 A N 1.059 124.195 122.820 0.527 0.000 1.930 54 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 54 A C 2.352 180.179 177.584 0.406 0.000 1.175 54 A CA 0.910 53.203 52.037 0.427 0.000 0.627 54 A CB -0.607 18.545 19.000 0.253 0.000 0.815 54 A HN 0.260 nan 8.150 nan 0.000 0.443 55 L N -1.112 120.286 121.223 0.292 0.000 2.141 55 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 55 L C 2.784 179.840 176.870 0.311 0.000 1.094 55 L CA 1.022 55.996 54.840 0.223 0.000 0.763 55 L CB -0.348 41.761 42.059 0.083 0.000 0.908 55 L HN 0.340 nan 8.230 nan 0.000 0.437 56 R N -0.964 119.723 120.500 0.312 0.000 2.092 56 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 56 R C 2.232 178.735 176.300 0.339 0.000 1.119 56 R CA 1.302 57.557 56.100 0.259 0.000 0.970 56 R CB -0.279 30.108 30.300 0.144 0.000 0.864 56 R HN 0.189 nan 8.270 nan 0.000 0.440 57 F N -0.673 119.537 119.950 0.435 0.000 2.146 57 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 57 F C 2.262 178.186 175.800 0.207 0.000 1.096 57 F CA 1.189 59.377 58.000 0.312 0.000 1.275 57 F CB -0.665 38.461 39.000 0.210 0.000 1.008 57 F HN 0.006 nan 8.300 nan 0.000 0.480 58 Y N 1.502 121.989 120.300 0.313 0.000 2.081 58 Y HA -0.325 4.225 4.550 -0.001 0.000 0.280 58 Y C 2.301 178.336 175.900 0.226 0.000 1.163 58 Y CA 2.033 60.273 58.100 0.233 0.000 1.135 58 Y CB -0.710 37.885 38.460 0.225 0.000 0.970 58 Y HN -0.036 nan 8.280 nan 0.000 0.498 59 N N -0.769 118.173 118.700 0.404 0.000 2.142 59 N HA -0.227 4.512 4.740 -0.001 0.000 0.186 59 N C 1.769 177.315 175.510 0.059 0.000 1.023 59 N CA 1.687 54.883 53.050 0.243 0.000 0.852 59 N CB -1.013 37.606 38.487 0.219 0.000 0.998 59 N HN 0.557 nan 8.380 nan 0.000 0.424 60 Y N 1.594 121.798 120.300 -0.160 0.000 2.200 60 Y HA -0.002 4.548 4.550 -0.000 0.000 0.290 60 Y C 2.209 177.919 175.900 -0.318 0.000 1.137 60 Y CA 1.051 58.910 58.100 -0.401 0.000 1.163 60 Y CB -0.376 37.416 38.460 -1.114 0.000 0.988 60 Y HN -0.062 nan 8.280 nan 0.000 0.518 61 I N -0.892 119.497 120.570 -0.303 0.000 2.163 61 I HA -0.379 3.790 4.170 -0.001 0.000 0.243 61 I C 1.664 177.475 176.117 -0.511 0.000 1.085 61 I CA 1.653 62.701 61.300 -0.420 0.000 1.347 61 I CB -0.492 37.284 38.000 -0.372 0.000 1.044 61 I HN 0.188 nan 8.210 nan 0.000 0.408 62 Y N 0.381 120.489 120.300 -0.321 0.000 2.439 62 Y HA -0.168 4.381 4.550 -0.002 0.000 0.292 62 Y C 2.150 177.903 175.900 -0.246 0.000 1.130 62 Y CA 0.809 58.741 58.100 -0.280 0.000 1.254 62 Y CB -0.446 37.831 38.460 -0.305 0.000 1.000 62 Y HN 0.181 nan 8.280 nan 0.000 0.554 63 D N -0.412 119.884 120.400 -0.173 0.000 2.224 63 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 63 D C 1.488 177.624 176.300 -0.274 0.000 0.965 63 D CA 0.882 54.761 54.000 -0.202 0.000 0.852 63 D CB 0.060 40.728 40.800 -0.220 0.000 0.947 63 D HN 0.156 nan 8.370 nan 0.000 0.494 64 R N 0.622 120.869 120.500 -0.422 0.000 2.426 64 R HA 0.103 4.442 4.340 -0.001 0.000 0.263 64 R C 0.234 176.396 176.300 -0.230 0.000 0.961 64 R CA -0.273 55.610 56.100 -0.363 0.000 1.086 64 R CB -0.748 29.235 30.300 -0.527 0.000 1.186 64 R HN 0.026 nan 8.270 nan 0.000 0.537 65 N N -0.197 118.396 118.700 -0.177 0.000 2.741 65 N HA -0.150 4.589 4.740 -0.001 0.000 0.251 65 N C 0.162 175.585 175.510 -0.145 0.000 1.112 65 N CA 1.044 54.028 53.050 -0.110 0.000 0.750 65 N CB -0.821 37.619 38.487 -0.078 0.000 1.119 65 N HN 0.484 nan 8.380 nan 0.000 0.561 66 G N -0.291 108.358 108.800 -0.252 0.000 2.525 66 G HA2 0.566 4.525 3.960 -0.001 0.000 0.287 66 G HA3 0.566 4.525 3.960 -0.001 0.000 0.287 66 G C -0.416 174.228 174.900 -0.427 0.000 1.350 66 G CA -0.331 44.591 45.100 -0.296 0.000 1.039 66 G HN 0.389 nan 8.290 nan 0.000 0.513 67 R N -0.967 119.296 120.500 -0.396 0.000 2.502 67 R HA 0.458 4.798 4.340 -0.001 0.000 0.300 67 R C -1.082 174.996 176.300 -0.370 0.000 0.984 67 R CA -0.512 55.354 56.100 -0.389 0.000 0.882 67 R CB 1.484 31.705 30.300 -0.133 0.000 1.180 67 R HN 0.310 nan 8.270 nan 0.000 0.444 68 V N 4.279 123.917 119.914 -0.459 0.000 2.508 68 V HA 0.237 4.356 4.120 -0.001 0.000 0.281 68 V C 0.174 176.256 176.094 -0.020 0.000 1.041 68 V CA 0.067 62.254 62.300 -0.189 0.000 1.016 68 V CB 1.129 32.909 31.823 -0.071 0.000 0.984 68 V HN 0.747 nan 8.190 nan 0.000 0.478 69 E N 4.870 125.062 120.200 -0.013 0.000 2.191 69 E HA 0.447 4.796 4.350 -0.001 0.000 0.263 69 E C -1.258 175.358 176.600 0.027 0.000 0.881 69 E CA -0.708 55.701 56.400 0.014 0.000 0.757 69 E CB 1.396 31.092 29.700 -0.006 0.000 1.147 69 E HN 0.606 nan 8.360 nan 0.000 0.414 70 L N 4.751 126.002 121.223 0.046 0.000 2.281 70 L HA 0.270 4.609 4.340 -0.001 0.000 0.285 70 L C 0.161 177.044 176.870 0.022 0.000 1.074 70 L CA -0.492 54.374 54.840 0.043 0.000 0.817 70 L CB 0.605 42.697 42.059 0.056 0.000 1.168 70 L HN 0.485 nan 8.230 nan 0.000 0.434 71 D N 1.968 122.377 120.400 0.014 0.000 2.451 71 D HA 0.163 4.802 4.640 -0.001 0.000 0.259 71 D C 0.032 176.336 176.300 0.006 0.000 1.201 71 D CA -0.482 53.522 54.000 0.006 0.000 1.028 71 D CB 0.842 41.641 40.800 -0.002 0.000 1.095 71 D HN 0.539 nan 8.370 nan 0.000 0.539 72 E N -0.339 119.863 120.200 0.003 0.000 2.404 72 E HA 0.270 4.619 4.350 -0.001 0.000 0.261 72 E C -0.479 176.128 176.600 0.011 0.000 1.074 72 E CA -0.170 56.232 56.400 0.003 0.000 0.917 72 E CB 0.464 30.166 29.700 0.004 0.000 0.965 72 E HN 0.269 nan 8.360 nan 0.000 0.433 73 I N 3.438 124.014 120.570 0.010 0.000 2.307 73 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 73 I C -1.849 174.337 176.117 0.115 0.000 1.021 73 I CA -2.347 58.987 61.300 0.058 0.000 1.224 73 I CB 0.871 38.850 38.000 -0.035 0.000 1.376 73 I HN 0.533 nan 8.210 nan 0.000 0.470 74 P HA 0.038 nan 4.420 nan 0.000 0.270 74 P C -0.589 176.887 177.300 0.294 0.000 1.223 74 P CA -0.570 62.605 63.100 0.126 0.000 0.785 74 P CB 0.803 32.489 31.700 -0.023 0.000 0.923 75 K N 2.474 122.999 120.400 0.208 0.000 2.416 75 K HA 0.158 4.477 4.320 -0.001 0.000 0.283 75 K C -1.818 174.907 176.600 0.209 0.000 1.037 75 K CA -1.210 55.206 56.287 0.215 0.000 0.995 75 K CB -0.182 32.381 32.500 0.105 0.000 0.938 75 K HN 0.344 nan 8.250 nan 0.000 0.475 76 P HA 0.286 nan 4.420 nan 0.000 0.278 76 P C -2.657 174.600 177.300 -0.073 0.000 1.258 76 P CA -1.583 61.559 63.100 0.071 0.000 0.811 76 P CB 0.000 31.623 31.700 -0.129 0.000 1.063 77 P HA 0.097 nan 4.420 nan 0.000 0.266 77 P C 0.860 177.843 177.300 -0.529 0.000 1.195 77 P CA 0.028 62.873 63.100 -0.424 0.000 0.768 77 P CB 0.648 31.932 31.700 -0.693 0.000 0.838 78 K N 1.703 121.810 120.400 -0.488 0.000 2.067 78 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 78 K C 0.206 176.546 176.600 -0.434 0.000 1.048 78 K CA 1.019 57.099 56.287 -0.343 0.000 0.954 78 K CB 0.354 32.724 32.500 -0.216 0.000 0.737 78 K HN 0.499 nan 8.250 nan 0.000 0.444 79 E N -0.825 118.976 120.200 -0.664 0.000 2.312 79 E HA 0.263 4.612 4.350 -0.001 0.000 0.267 79 E C -1.375 174.654 176.600 -0.951 0.000 0.894 79 E CA -0.853 55.199 56.400 -0.580 0.000 0.773 79 E CB 1.716 31.266 29.700 -0.251 0.000 1.241 79 E HN 0.113 nan 8.360 nan 0.000 0.432 80 W N 0.729 121.561 121.300 -0.780 0.000 2.864 80 W HA 0.244 4.903 4.660 -0.001 0.000 0.343 80 W C 0.877 177.208 176.519 -0.313 0.000 1.109 80 W CA -0.424 56.580 57.345 -0.568 0.000 1.192 80 W CB 1.494 30.530 29.460 -0.707 0.000 1.426 80 W HN 0.705 nan 8.180 nan 0.000 0.529 81 E N 0.985 121.225 120.200 0.066 0.000 2.077 81 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 81 E C 0.734 177.420 176.600 0.143 0.000 0.989 81 E CA 1.424 57.872 56.400 0.081 0.000 0.800 81 E CB 0.258 29.995 29.700 0.062 0.000 0.746 81 E HN 0.298 nan 8.360 nan 0.000 0.452 82 S N -1.711 114.093 115.700 0.174 0.000 2.607 82 S HA 0.268 4.737 4.470 -0.001 0.000 0.273 82 S C -2.561 172.177 174.600 0.230 0.000 1.148 82 S CA -1.423 56.890 58.200 0.188 0.000 0.833 82 S CB 1.928 65.197 63.200 0.116 0.000 1.130 82 S HN -0.306 nan 8.310 nan 0.000 0.470 83 P HA -0.098 nan 4.420 nan 0.000 0.216 83 P C 1.628 179.125 177.300 0.328 0.000 1.150 83 P CA 0.689 63.972 63.100 0.304 0.000 0.843 83 P CB -0.013 31.784 31.700 0.162 0.000 0.787 84 L N -0.270 121.069 121.223 0.193 0.000 2.017 84 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 84 L C 1.899 178.879 176.870 0.184 0.000 1.073 84 L CA 2.073 57.013 54.840 0.168 0.000 0.745 84 L CB -0.994 41.126 42.059 0.101 0.000 0.894 84 L HN -0.221 nan 8.230 nan 0.000 0.432 85 K N -0.131 120.360 120.400 0.151 0.000 2.283 85 K HA 0.054 4.374 4.320 -0.001 0.000 0.202 85 K C 2.015 178.653 176.600 0.064 0.000 1.048 85 K CA 1.041 57.414 56.287 0.143 0.000 0.948 85 K CB -0.373 32.223 32.500 0.160 0.000 0.742 85 K HN 0.503 nan 8.250 nan 0.000 0.458 86 A N 0.088 122.853 122.820 -0.092 0.000 1.929 86 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 86 A C 1.930 179.308 177.584 -0.344 0.000 1.176 86 A CA 0.919 52.561 52.037 -0.659 0.000 0.628 86 A CB -0.485 18.096 19.000 -0.698 0.000 0.816 86 A HN 0.174 nan 8.150 nan 0.000 0.444 87 F N 0.133 120.063 119.950 -0.034 0.000 2.367 87 F HA -0.005 4.521 4.527 -0.001 0.000 0.298 87 F C 2.367 178.231 175.800 0.106 0.000 1.094 87 F CA 1.314 59.350 58.000 0.060 0.000 1.409 87 F CB 0.003 39.047 39.000 0.072 0.000 1.064 87 F HN 0.286 nan 8.300 nan 0.000 0.528 88 E N -0.037 120.314 120.200 0.252 0.000 2.110 88 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 88 E C 2.336 179.077 176.600 0.235 0.000 0.988 88 E CA 1.006 57.551 56.400 0.243 0.000 0.804 88 E CB -0.228 29.586 29.700 0.190 0.000 0.745 88 E HN 0.374 nan 8.360 nan 0.000 0.458 89 A N 1.096 124.009 122.820 0.155 0.000 2.014 89 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 89 A C 2.288 179.969 177.584 0.162 0.000 1.163 89 A CA 1.247 53.386 52.037 0.170 0.000 0.652 89 A CB -0.275 18.871 19.000 0.243 0.000 0.808 89 A HN 0.271 nan 8.150 nan 0.000 0.449 90 A N -1.540 121.342 122.820 0.104 0.000 1.929 90 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 90 A C 2.100 179.903 177.584 0.365 0.000 1.176 90 A CA 1.518 53.677 52.037 0.203 0.000 0.628 90 A CB -0.674 18.358 19.000 0.053 0.000 0.816 90 A HN 0.639 nan 8.150 nan 0.000 0.444 91 Y N 0.409 120.838 120.300 0.215 0.000 2.263 91 Y HA -0.081 4.468 4.550 -0.001 0.000 0.292 91 Y C 2.264 178.288 175.900 0.208 0.000 1.130 91 Y CA 1.769 60.000 58.100 0.218 0.000 1.179 91 Y CB -0.252 38.324 38.460 0.193 0.000 0.998 91 Y HN 0.496 nan 8.280 nan 0.000 0.532 92 E N -1.295 119.013 120.200 0.179 0.000 2.110 92 E HA -0.315 4.034 4.350 -0.001 0.000 0.193 92 E C 1.904 178.587 176.600 0.139 0.000 0.988 92 E CA 1.414 57.872 56.400 0.096 0.000 0.804 92 E CB -0.295 29.495 29.700 0.150 0.000 0.745 92 E HN 0.670 nan 8.360 nan 0.000 0.458 93 H N 0.256 119.402 119.070 0.127 0.000 2.395 93 H HA -0.008 4.547 4.556 -0.001 0.000 0.299 93 H C 1.907 177.374 175.328 0.231 0.000 1.070 93 H CA 1.463 57.622 56.048 0.186 0.000 1.356 93 H CB 0.295 30.140 29.762 0.139 0.000 1.401 93 H HN 0.085 nan 8.280 nan 0.000 0.524 94 E N 0.737 121.057 120.200 0.201 0.000 2.106 94 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 94 E C 1.932 178.520 176.600 -0.020 0.000 0.984 94 E CA 0.797 57.275 56.400 0.130 0.000 0.806 94 E CB 0.023 29.852 29.700 0.215 0.000 0.750 94 E HN 0.549 nan 8.360 nan 0.000 0.458 95 K N -0.158 120.188 120.400 -0.090 0.000 2.211 95 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 95 K C 2.013 178.592 176.600 -0.034 0.000 1.050 95 K CA 0.629 56.855 56.287 -0.101 0.000 0.945 95 K CB -0.193 32.213 32.500 -0.156 0.000 0.732 95 K HN 0.062 nan 8.250 nan 0.000 0.451 96 F N 1.835 121.695 119.950 -0.150 0.000 2.146 96 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 96 F C 1.776 177.457 175.800 -0.198 0.000 1.096 96 F CA 1.024 58.928 58.000 -0.160 0.000 1.275 96 F CB 0.006 38.898 39.000 -0.180 0.000 1.008 96 F HN -0.155 nan 8.300 nan 0.000 0.480 97 I N -0.051 120.309 120.570 -0.350 0.000 2.252 97 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 97 I C 2.477 178.379 176.117 -0.359 0.000 1.102 97 I CA 1.264 62.341 61.300 -0.373 0.000 1.385 97 I CB -1.711 36.215 38.000 -0.125 0.000 1.064 97 I HN 0.134 nan 8.210 nan 0.000 0.414 98 S N 0.511 116.018 115.700 -0.323 0.000 2.382 98 S HA -0.208 4.261 4.470 -0.001 0.000 0.228 98 S C 2.021 176.142 174.600 -0.798 0.000 1.027 98 S CA 1.294 59.175 58.200 -0.533 0.000 0.991 98 S CB -0.179 62.779 63.200 -0.404 0.000 0.823 98 S HN 0.397 nan 8.310 nan 0.000 0.469 99 K N 1.390 121.540 120.400 -0.417 0.000 2.057 99 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 99 K C 2.275 178.738 176.600 -0.228 0.000 1.050 99 K CA 1.542 57.722 56.287 -0.178 0.000 0.935 99 K CB -0.203 32.262 32.500 -0.059 0.000 0.715 99 K HN 0.469 nan 8.250 nan 0.000 0.439 100 S N 0.495 115.954 115.700 -0.402 0.000 2.428 100 S HA -0.071 4.398 4.470 -0.001 0.000 0.230 100 S C 1.902 176.350 174.600 -0.253 0.000 1.014 100 S CA 0.577 58.563 58.200 -0.357 0.000 0.957 100 S CB -0.228 62.652 63.200 -0.534 0.000 0.784 100 S HN 0.176 nan 8.310 nan 0.000 0.499 101 I N 0.888 121.276 120.570 -0.305 0.000 2.286 101 I HA -0.049 4.120 4.170 -0.001 0.000 0.245 101 I C 2.216 178.269 176.117 -0.106 0.000 1.104 101 I CA 1.096 62.262 61.300 -0.223 0.000 1.397 101 I CB -1.416 36.421 38.000 -0.272 0.000 1.072 101 I HN 0.228 nan 8.210 nan 0.000 0.417 102 Y N 1.573 121.838 120.300 -0.058 0.000 2.181 102 Y HA -0.179 4.370 4.550 -0.001 0.000 0.288 102 Y C 2.594 178.470 175.900 -0.041 0.000 1.146 102 Y CA 0.872 58.947 58.100 -0.042 0.000 1.164 102 Y CB -1.002 37.433 38.460 -0.041 0.000 0.982 102 Y HN 0.306 nan 8.280 nan 0.000 0.515 103 E N -0.287 119.967 120.200 0.091 0.000 2.204 103 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 103 E C 2.107 178.716 176.600 0.014 0.000 0.989 103 E CA 0.574 56.994 56.400 0.033 0.000 0.824 103 E CB -0.257 29.439 29.700 -0.007 0.000 0.756 103 E HN 0.411 nan 8.360 nan 0.000 0.477 104 L N 0.266 121.491 121.223 0.004 0.000 2.072 104 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 104 L C 2.438 179.332 176.870 0.041 0.000 1.079 104 L CA 0.882 55.732 54.840 0.018 0.000 0.752 104 L CB -0.201 41.870 42.059 0.018 0.000 0.906 104 L HN 0.131 nan 8.230 nan 0.000 0.436 105 A N -0.379 122.473 122.820 0.054 0.000 1.930 105 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 105 A C 2.432 180.035 177.584 0.033 0.000 1.175 105 A CA 1.509 53.579 52.037 0.056 0.000 0.627 105 A CB -0.609 18.443 19.000 0.088 0.000 0.815 105 A HN 0.406 nan 8.150 nan 0.000 0.443 106 A N -0.669 122.171 122.820 0.035 0.000 1.930 106 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 106 A C 2.086 179.669 177.584 -0.001 0.000 1.175 106 A CA 1.553 53.597 52.037 0.012 0.000 0.627 106 A CB -0.485 18.525 19.000 0.016 0.000 0.815 106 A HN 0.594 nan 8.150 nan 0.000 0.443 107 L N -0.472 120.753 121.223 0.004 0.000 2.109 107 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 107 L C 2.609 179.473 176.870 -0.011 0.000 1.086 107 L CA 1.901 56.739 54.840 -0.002 0.000 0.760 107 L CB -0.543 41.518 42.059 0.004 0.000 0.910 107 L HN 0.312 nan 8.230 nan 0.000 0.437 108 A N -0.913 121.904 122.820 -0.004 0.000 1.930 108 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 108 A C 2.165 179.697 177.584 -0.087 0.000 1.175 108 A CA 1.653 53.678 52.037 -0.020 0.000 0.627 108 A CB -0.499 18.509 19.000 0.014 0.000 0.815 108 A HN 0.577 nan 8.150 nan 0.000 0.443 109 E N -0.779 119.372 120.200 -0.081 0.000 2.152 109 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 109 E C 1.958 178.494 176.600 -0.107 0.000 0.983 109 E CA 0.998 57.325 56.400 -0.122 0.000 0.818 109 E CB -0.039 29.620 29.700 -0.068 0.000 0.758 109 E HN 0.791 nan 8.360 nan 0.000 0.467 110 E N 0.993 121.154 120.200 -0.064 0.000 2.107 110 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 110 E C 1.351 177.921 176.600 -0.050 0.000 0.982 110 E CA 0.756 57.129 56.400 -0.046 0.000 0.809 110 E CB 0.231 29.916 29.700 -0.026 0.000 0.756 110 E HN 0.195 nan 8.360 nan 0.000 0.459 111 E N 0.114 120.281 120.200 -0.056 0.000 2.489 111 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 111 E C -0.291 176.264 176.600 -0.074 0.000 1.057 111 E CA 0.012 56.383 56.400 -0.047 0.000 0.866 111 E CB 0.259 29.942 29.700 -0.028 0.000 0.916 111 E HN 0.104 nan 8.360 nan 0.000 0.500 112 K N 1.488 121.798 120.400 -0.150 0.000 3.071 112 K HA -0.165 4.154 4.320 -0.001 0.000 0.265 112 K C -0.632 175.804 176.600 -0.274 0.000 1.060 112 K CA 0.479 56.597 56.287 -0.282 0.000 0.767 112 K CB -1.000 31.434 32.500 -0.110 0.000 1.241 112 K HN 0.072 nan 8.250 nan 0.000 0.486 113 D N 0.198 120.474 120.400 -0.207 0.000 2.494 113 D HA 0.128 4.768 4.640 -0.001 0.000 0.217 113 D C 0.548 176.806 176.300 -0.068 0.000 1.153 113 D CA -0.244 53.718 54.000 -0.064 0.000 0.954 113 D CB 0.137 40.942 40.800 0.009 0.000 1.034 113 D HN 0.159 nan 8.370 nan 0.000 0.518 114 Y N 1.010 121.352 120.300 0.071 0.000 2.314 114 Y HA -0.138 4.411 4.550 -0.001 0.000 0.293 114 Y C 2.567 178.527 175.900 0.099 0.000 1.129 114 Y CA 0.592 58.736 58.100 0.073 0.000 1.201 114 Y CB 0.119 38.613 38.460 0.057 0.000 0.999 114 Y HN 0.292 nan 8.280 nan 0.000 0.541 115 S N -0.649 115.210 115.700 0.266 0.000 2.356 115 S HA -0.176 4.294 4.470 -0.001 0.000 0.223 115 S C 2.062 176.831 174.600 0.282 0.000 1.032 115 S CA 1.883 60.243 58.200 0.268 0.000 1.005 115 S CB -0.584 62.773 63.200 0.261 0.000 0.867 115 S HN 0.471 nan 8.310 nan 0.000 0.449 116 T N 1.653 116.367 114.554 0.267 0.000 2.821 116 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 116 T C 1.908 176.693 174.700 0.142 0.000 1.046 116 T CA 1.229 63.445 62.100 0.194 0.000 1.139 116 T CB -0.197 68.807 68.868 0.226 0.000 0.871 116 T HN 0.163 nan 8.240 nan 0.000 0.454 117 R N 1.907 122.476 120.500 0.115 0.000 2.096 117 R HA 0.129 4.468 4.340 -0.001 0.000 0.235 117 R C 2.305 178.660 176.300 0.092 0.000 1.127 117 R CA 1.596 57.745 56.100 0.082 0.000 0.968 117 R CB -0.928 29.399 30.300 0.045 0.000 0.861 117 R HN 0.350 nan 8.270 nan 0.000 0.440 118 A N -0.516 122.381 122.820 0.130 0.000 1.968 118 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 118 A C 2.043 179.686 177.584 0.098 0.000 1.169 118 A CA 1.132 53.240 52.037 0.119 0.000 0.638 118 A CB -0.756 18.331 19.000 0.146 0.000 0.812 118 A HN 0.504 nan 8.150 nan 0.000 0.446 119 F N 0.499 120.394 119.950 -0.092 0.000 2.186 119 F HA -0.019 4.507 4.527 -0.001 0.000 0.299 119 F C 1.597 177.358 175.800 -0.066 0.000 1.090 119 F CA 1.373 59.243 58.000 -0.216 0.000 1.307 119 F CB -0.283 38.267 39.000 -0.751 0.000 1.019 119 F HN 0.100 nan 8.300 nan 0.000 0.489 120 L N 0.318 121.363 121.223 -0.298 0.000 2.362 120 L HA -0.122 4.217 4.340 -0.001 0.000 0.219 120 L C 2.226 179.063 176.870 -0.055 0.000 1.134 120 L CA 1.085 55.784 54.840 -0.236 0.000 0.807 120 L CB -0.663 41.367 42.059 -0.048 0.000 0.927 120 L HN 0.172 nan 8.230 nan 0.000 0.447 121 E N -0.253 119.927 120.200 -0.035 0.000 2.153 121 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 121 E C 1.912 178.494 176.600 -0.029 0.000 0.988 121 E CA 1.256 57.655 56.400 -0.003 0.000 0.811 121 E CB -0.199 29.513 29.700 0.019 0.000 0.746 121 E HN 0.453 nan 8.360 nan 0.000 0.466 122 W N -0.550 120.589 121.300 -0.268 0.000 2.358 122 W HA -0.164 4.496 4.660 -0.001 0.000 0.303 122 W C 1.409 177.652 176.519 -0.459 0.000 1.208 122 W CA 1.659 58.767 57.345 -0.395 0.000 1.274 122 W CB -0.328 28.783 29.460 -0.581 0.000 1.138 122 W HN 0.090 nan 8.180 nan 0.000 0.515 123 F N -0.056 119.840 119.950 -0.091 0.000 2.259 123 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 123 F C 2.136 177.801 175.800 -0.224 0.000 1.088 123 F CA 1.235 59.129 58.000 -0.177 0.000 1.358 123 F CB -0.763 38.164 39.000 -0.121 0.000 1.040 123 F HN -0.196 nan 8.300 nan 0.000 0.505 124 I N -0.003 120.566 120.570 -0.002 0.000 2.179 124 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 124 I C 2.067 178.138 176.117 -0.076 0.000 1.088 124 I CA 1.173 62.466 61.300 -0.011 0.000 1.357 124 I CB -0.512 37.522 38.000 0.056 0.000 1.051 124 I HN 0.129 nan 8.210 nan 0.000 0.409 125 N N 0.468 119.067 118.700 -0.168 0.000 2.244 125 N HA -0.192 4.547 4.740 -0.001 0.000 0.183 125 N C 1.838 177.162 175.510 -0.311 0.000 1.016 125 N CA 0.978 53.896 53.050 -0.220 0.000 0.866 125 N CB -0.245 38.083 38.487 -0.264 0.000 0.980 125 N HN 0.438 nan 8.380 nan 0.000 0.430 126 E N 1.207 121.114 120.200 -0.489 0.000 2.072 126 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 126 E C 1.258 177.720 176.600 -0.230 0.000 0.985 126 E CA 0.948 57.020 56.400 -0.547 0.000 0.801 126 E CB 0.141 29.250 29.700 -0.986 0.000 0.750 126 E HN 0.226 nan 8.360 nan 0.000 0.452 127 Q N 0.407 120.125 119.800 -0.137 0.000 2.291 127 Q HA -0.052 4.287 4.340 -0.001 0.000 0.205 127 Q C 2.341 178.344 176.000 0.004 0.000 0.970 127 Q CA 0.629 56.416 55.803 -0.028 0.000 0.876 127 Q CB -0.066 28.645 28.738 -0.044 0.000 0.935 127 Q HN 0.233 nan 8.270 nan 0.000 0.455 128 V N 0.960 120.863 119.914 -0.019 0.000 2.358 128 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 128 V C 2.160 178.268 176.094 0.023 0.000 1.047 128 V CA 1.699 64.008 62.300 0.016 0.000 1.035 128 V CB -0.389 31.431 31.823 -0.004 0.000 0.658 128 V HN 0.357 nan 8.190 nan 0.000 0.452 129 E N -0.234 119.954 120.200 -0.019 0.000 2.051 129 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 129 E C 2.328 178.962 176.600 0.056 0.000 0.991 129 E CA 1.374 57.772 56.400 -0.003 0.000 0.799 129 E CB -0.093 29.572 29.700 -0.057 0.000 0.748 129 E HN 0.652 nan 8.360 nan 0.000 0.449 130 E N 0.527 120.771 120.200 0.072 0.000 2.072 130 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 130 E C 2.025 178.751 176.600 0.210 0.000 0.985 130 E CA 0.738 57.224 56.400 0.144 0.000 0.801 130 E CB 0.021 29.821 29.700 0.166 0.000 0.750 130 E HN 0.290 nan 8.360 nan 0.000 0.452 131 E N 0.356 120.675 120.200 0.199 0.000 2.077 131 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 131 E C 2.021 178.803 176.600 0.303 0.000 0.989 131 E CA 0.839 57.417 56.400 0.298 0.000 0.800 131 E CB -0.040 29.804 29.700 0.239 0.000 0.746 131 E HN 0.173 nan 8.360 nan 0.000 0.452 132 A N 0.647 123.576 122.820 0.183 0.000 1.969 132 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 132 A C 2.217 179.862 177.584 0.102 0.000 1.169 132 A CA 1.527 53.634 52.037 0.117 0.000 0.635 132 A CB -0.384 18.659 19.000 0.072 0.000 0.810 132 A HN 0.196 nan 8.150 nan 0.000 0.445 133 S N -0.600 115.188 115.700 0.146 0.000 2.355 133 S HA -0.112 4.357 4.470 -0.001 0.000 0.222 133 S C 1.901 176.625 174.600 0.206 0.000 1.031 133 S CA 1.643 59.954 58.200 0.185 0.000 0.993 133 S CB -0.393 62.958 63.200 0.252 0.000 0.859 133 S HN 0.284 nan 8.310 nan 0.000 0.453 134 V N 1.686 121.766 119.914 0.277 0.000 2.379 134 V HA -0.053 4.067 4.120 -0.001 0.000 0.245 134 V C 2.527 178.707 176.094 0.143 0.000 1.044 134 V CA 1.981 64.472 62.300 0.317 0.000 1.036 134 V CB -0.638 31.449 31.823 0.440 0.000 0.664 134 V HN 0.398 nan 8.190 nan 0.000 0.453 135 K N 1.029 121.438 120.400 0.014 0.000 2.097 135 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 135 K C 2.150 178.643 176.600 -0.177 0.000 1.049 135 K CA 1.605 57.734 56.287 -0.264 0.000 0.933 135 K CB -0.378 31.923 32.500 -0.332 0.000 0.717 135 K HN 0.365 nan 8.250 nan 0.000 0.442 136 K N 0.156 120.492 120.400 -0.107 0.000 2.063 136 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 136 K C 1.861 178.340 176.600 -0.202 0.000 1.048 136 K CA 1.766 57.976 56.287 -0.128 0.000 0.928 136 K CB -0.125 32.324 32.500 -0.085 0.000 0.713 136 K HN 0.198 nan 8.250 nan 0.000 0.442 137 I N 0.835 121.238 120.570 -0.279 0.000 2.500 137 I HA -0.203 3.967 4.170 -0.001 0.000 0.252 137 I C 2.316 178.137 176.117 -0.494 0.000 1.142 137 I CA 0.369 61.371 61.300 -0.496 0.000 1.451 137 I CB -0.101 37.382 38.000 -0.862 0.000 1.093 137 I HN 0.179 nan 8.210 nan 0.000 0.430 138 L N 0.827 121.845 121.223 -0.343 0.000 2.012 138 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 138 L C 2.043 178.830 176.870 -0.137 0.000 1.073 138 L CA 1.802 56.529 54.840 -0.189 0.000 0.748 138 L CB -0.359 41.646 42.059 -0.090 0.000 0.891 138 L HN 0.255 nan 8.230 nan 0.000 0.431 139 D N -0.238 120.076 120.400 -0.143 0.000 2.219 139 D HA -0.172 4.467 4.640 -0.001 0.000 0.205 139 D C 2.092 178.364 176.300 -0.047 0.000 0.970 139 D CA 1.069 55.016 54.000 -0.088 0.000 0.851 139 D CB 0.025 40.760 40.800 -0.109 0.000 0.943 139 D HN 0.403 nan 8.370 nan 0.000 0.488 140 K N -0.002 120.341 120.400 -0.096 0.000 2.288 140 K HA 0.054 4.373 4.320 -0.001 0.000 0.201 140 K C 2.062 178.693 176.600 0.053 0.000 1.048 140 K CA 0.271 56.540 56.287 -0.028 0.000 0.956 140 K CB 0.207 32.636 32.500 -0.118 0.000 0.746 140 K HN 0.144 nan 8.250 nan 0.000 0.461 141 L N 0.498 121.706 121.223 -0.025 0.000 2.270 141 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 141 L C 2.016 178.910 176.870 0.039 0.000 1.104 141 L CA 0.837 55.679 54.840 0.003 0.000 0.804 141 L CB -0.080 41.955 42.059 -0.040 0.000 0.937 141 L HN 0.025 nan 8.230 nan 0.000 0.450 142 K N -0.415 120.014 120.400 0.048 0.000 2.211 142 K HA -0.147 4.173 4.320 -0.001 0.000 0.203 142 K C 1.952 178.613 176.600 0.102 0.000 1.050 142 K CA 1.144 57.469 56.287 0.063 0.000 0.945 142 K CB -0.062 32.471 32.500 0.054 0.000 0.732 142 K HN 0.098 nan 8.250 nan 0.000 0.451 143 F N 0.933 120.863 119.950 -0.033 0.000 2.407 143 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 143 F C 0.730 176.520 175.800 -0.017 0.000 1.097 143 F CA 0.370 58.354 58.000 -0.027 0.000 1.422 143 F CB 0.230 39.207 39.000 -0.038 0.000 1.067 143 F HN -0.187 nan 8.300 nan 0.000 0.539 144 A N 0.421 123.221 122.820 -0.033 0.000 3.165 144 A HA 0.305 4.624 4.320 -0.001 0.000 0.331 144 A C 1.262 178.815 177.584 -0.052 0.000 1.034 144 A CA -0.564 51.414 52.037 -0.098 0.000 0.906 144 A CB -0.242 18.752 19.000 -0.010 0.000 1.054 144 A HN 0.276 nan 8.150 nan 0.000 0.484 145 K N 0.187 120.547 120.400 -0.067 0.000 1.973 145 K HA -0.091 4.228 4.320 -0.001 0.000 0.212 145 K C -0.057 176.526 176.600 -0.028 0.000 1.047 145 K CA 1.497 57.765 56.287 -0.032 0.000 0.937 145 K CB 0.079 32.560 32.500 -0.032 0.000 0.721 145 K HN 0.473 nan 8.250 nan 0.000 0.440 146 D N 0.189 120.562 120.400 -0.044 0.000 2.643 146 D HA 0.044 4.683 4.640 -0.001 0.000 0.244 146 D C -0.690 175.586 176.300 -0.039 0.000 1.257 146 D CA 0.194 54.174 54.000 -0.034 0.000 0.831 146 D CB 0.876 41.656 40.800 -0.032 0.000 1.043 146 D HN -0.085 nan 8.370 nan 0.000 0.488 147 S N 1.310 116.985 115.700 -0.043 0.000 2.601 147 S HA 0.365 4.835 4.470 -0.001 0.000 0.312 147 S C -1.949 172.648 174.600 -0.005 0.000 1.107 147 S CA -1.456 56.721 58.200 -0.038 0.000 1.129 147 S CB 1.405 64.563 63.200 -0.069 0.000 0.982 147 S HN -0.184 nan 8.310 nan 0.000 0.469 148 P HA 0.030 nan 4.420 nan 0.000 0.229 148 P C 0.959 178.297 177.300 0.062 0.000 1.160 148 P CA 0.552 63.669 63.100 0.027 0.000 0.777 148 P CB 0.243 31.946 31.700 0.004 0.000 0.814 149 Q N -0.461 119.360 119.800 0.035 0.000 2.084 149 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 149 Q C 2.044 178.125 176.000 0.134 0.000 0.978 149 Q CA 1.366 57.204 55.803 0.057 0.000 0.844 149 Q CB -0.818 27.929 28.738 0.014 0.000 0.898 149 Q HN 0.287 nan 8.270 nan 0.000 0.426 150 I N -0.542 120.085 120.570 0.094 0.000 2.333 150 I HA -0.164 4.006 4.170 -0.001 0.000 0.246 150 I C 1.895 178.091 176.117 0.131 0.000 1.106 150 I CA 0.306 61.671 61.300 0.108 0.000 1.411 150 I CB -0.148 37.899 38.000 0.078 0.000 1.082 150 I HN 0.176 nan 8.210 nan 0.000 0.420 151 L N 0.570 121.869 121.223 0.126 0.000 2.127 151 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 151 L C 2.265 179.256 176.870 0.201 0.000 1.089 151 L CA 1.795 56.720 54.840 0.141 0.000 0.757 151 L CB -0.701 41.400 42.059 0.071 0.000 0.899 151 L HN 0.180 nan 8.230 nan 0.000 0.434 152 F N -0.507 119.477 119.950 0.058 0.000 2.146 152 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 152 F C 2.224 178.057 175.800 0.055 0.000 1.096 152 F CA 1.839 59.873 58.000 0.056 0.000 1.275 152 F CB -0.159 38.859 39.000 0.029 0.000 1.008 152 F HN 0.047 nan 8.300 nan 0.000 0.480 153 M N -0.493 119.165 119.600 0.098 0.000 2.254 153 M HA -0.150 4.330 4.480 -0.001 0.000 0.265 153 M C 2.250 178.501 176.300 -0.081 0.000 1.066 153 M CA 1.221 56.510 55.300 -0.018 0.000 1.123 153 M CB -0.462 32.187 32.600 0.082 0.000 1.388 153 M HN 0.245 nan 8.290 nan 0.000 0.425 154 L N 0.121 121.330 121.223 -0.024 0.000 2.083 154 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 154 L C 1.936 178.667 176.870 -0.232 0.000 1.083 154 L CA 1.366 56.146 54.840 -0.099 0.000 0.752 154 L CB -0.408 41.663 42.059 0.019 0.000 0.899 154 L HN 0.291 nan 8.230 nan 0.000 0.433 155 D N -0.166 120.195 120.400 -0.064 0.000 2.144 155 D HA -0.259 4.380 4.640 -0.001 0.000 0.199 155 D C 2.171 178.336 176.300 -0.224 0.000 0.984 155 D CA 1.203 55.145 54.000 -0.097 0.000 0.834 155 D CB 0.170 40.997 40.800 0.044 0.000 0.955 155 D HN 0.074 nan 8.370 nan 0.000 0.465 156 K N 0.213 120.455 120.400 -0.264 0.000 2.103 156 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 156 K C 1.917 178.416 176.600 -0.168 0.000 1.052 156 K CA 1.011 57.162 56.287 -0.228 0.000 0.945 156 K CB 0.077 32.425 32.500 -0.253 0.000 0.722 156 K HN 0.122 nan 8.250 nan 0.000 0.443 157 E N 0.319 120.410 120.200 -0.181 0.000 2.106 157 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 157 E C 1.784 178.289 176.600 -0.159 0.000 0.984 157 E CA 1.037 57.344 56.400 -0.155 0.000 0.806 157 E CB 0.049 29.652 29.700 -0.162 0.000 0.750 157 E HN 0.319 nan 8.360 nan 0.000 0.458 158 L N 0.938 122.004 121.223 -0.260 0.000 2.418 158 L HA -0.044 4.295 4.340 -0.001 0.000 0.218 158 L C 2.437 179.271 176.870 -0.061 0.000 1.125 158 L CA 0.523 55.232 54.840 -0.219 0.000 0.835 158 L CB -0.242 41.443 42.059 -0.623 0.000 0.953 158 L HN 0.142 nan 8.230 nan 0.000 0.454 159 S N 0.081 115.723 115.700 -0.097 0.000 2.474 159 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 159 S C 2.111 176.698 174.600 -0.021 0.000 0.997 159 S CA 0.659 58.833 58.200 -0.045 0.000 0.949 159 S CB -0.148 63.014 63.200 -0.063 0.000 0.766 159 S HN 0.338 nan 8.310 nan 0.000 0.517 160 A N 1.792 124.598 122.820 -0.024 0.000 1.972 160 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 160 A C 1.587 179.165 177.584 -0.009 0.000 1.169 160 A CA 0.673 52.700 52.037 -0.017 0.000 0.635 160 A CB -0.436 18.552 19.000 -0.020 0.000 0.810 160 A HN 0.542 nan 8.150 nan 0.000 0.446 161 R N 0.235 120.743 120.500 0.014 0.000 2.234 161 R HA 0.513 4.852 4.340 -0.001 0.000 0.324 161 R C -0.801 175.474 176.300 -0.043 0.000 1.054 161 R CA 0.362 56.439 56.100 -0.038 0.000 0.912 161 R CB 0.427 30.668 30.300 -0.097 0.000 1.030 161 R HN 0.333 nan 8.270 nan 0.000 0.455 162 A N 5.986 128.771 122.820 -0.058 0.000 2.454 162 A HA 0.618 4.937 4.320 -0.001 0.000 0.302 162 A C -2.550 175.002 177.584 -0.054 0.000 1.079 162 A CA -1.783 50.232 52.037 -0.036 0.000 0.731 162 A CB 1.491 20.482 19.000 -0.015 0.000 1.299 162 A HN 0.599 nan 8.150 nan 0.000 0.413 163 P HA 0.173 nan 4.420 nan 0.000 0.268 163 P C -0.247 177.034 177.300 -0.032 0.000 1.205 163 P CA 0.180 63.257 63.100 -0.038 0.000 0.771 163 P CB 0.852 32.547 31.700 -0.008 0.000 0.858 164 K N 1.274 121.650 120.400 -0.040 0.000 2.352 164 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 164 K C 1.744 178.329 176.600 -0.025 0.000 1.038 164 K CA 0.124 56.392 56.287 -0.032 0.000 1.023 164 K CB -0.105 32.374 32.500 -0.035 0.000 0.840 164 K HN 0.211 nan 8.250 nan 0.000 0.519 165 L N 1.891 123.098 121.223 -0.028 0.000 2.044 165 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 165 L C -1.285 175.575 176.870 -0.017 0.000 1.075 165 L CA 1.521 56.346 54.840 -0.026 0.000 0.747 165 L CB -0.743 41.294 42.059 -0.037 0.000 0.903 165 L HN -0.045 nan 8.230 nan 0.000 0.435 166 P HA -0.189 nan 4.420 nan 0.000 0.217 166 P C 1.210 178.511 177.300 0.001 0.000 1.158 166 P CA 2.037 65.137 63.100 -0.000 0.000 0.887 166 P CB -0.387 31.320 31.700 0.011 0.000 0.792 167 G N -1.923 106.877 108.800 -0.001 0.000 3.124 167 G HA2 0.025 3.984 3.960 -0.001 0.000 0.212 167 G HA3 0.025 3.984 3.960 -0.001 0.000 0.212 167 G C 1.024 175.922 174.900 -0.003 0.000 1.181 167 G CA 0.085 45.185 45.100 0.000 0.000 0.803 167 G HN 0.251 nan 8.290 nan 0.000 0.529 168 L N -0.533 120.686 121.223 -0.006 0.000 2.717 168 L HA 0.288 4.628 4.340 -0.001 0.000 0.239 168 L C 0.868 177.734 176.870 -0.007 0.000 1.086 168 L CA -0.373 54.462 54.840 -0.007 0.000 0.897 168 L CB -0.016 42.036 42.059 -0.011 0.000 1.214 168 L HN 0.007 nan 8.230 nan 0.000 0.508 169 L N -0.400 120.818 121.223 -0.007 0.000 2.671 169 L HA 0.124 4.463 4.340 -0.001 0.000 0.188 169 L C 0.689 177.558 176.870 -0.002 0.000 1.165 169 L CA 0.014 54.850 54.840 -0.006 0.000 0.926 169 L CB -0.270 41.785 42.059 -0.007 0.000 1.664 169 L HN 0.089 nan 8.230 nan 0.000 0.512 170 M N 0.941 120.540 119.600 -0.001 0.000 2.408 170 M HA -0.031 4.449 4.480 -0.001 0.000 0.363 170 M C 0.176 176.479 176.300 0.005 0.000 1.636 170 M CA 1.007 56.308 55.300 0.002 0.000 1.029 170 M CB -0.264 32.338 32.600 0.003 0.000 2.068 170 M HN 0.385 nan 8.290 nan 0.000 0.466 171 Q N 0.000 119.803 119.800 0.004 0.000 2.315 171 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 171 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 171 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 171 Q HN 0.000 nan 8.270 nan 0.000 0.481