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 1ag0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAEcSVDIQG NDQMQFNTNA ITVDKScKQF TVNLSHPGNL PKNVMGHNWV DATA SEQUENCE LSTAADMQGV VTDGMASGLD KDYLKPDDSR VIAHTKLIGS GEKDSVTFDV DATA SEQUENCE SKLKEGEQYM FFDTFPGHSA LMKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 nan 52.037 nan 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 A N -0.684 122.141 122.820 0.009 0.000 0.000 2 A HA 0.792 5.112 4.320 -0.000 0.000 0.000 2 A C -1.916 nan 177.584 nan 0.000 0.000 2 A CA -0.108 51.931 52.037 0.003 0.000 0.000 2 A CB 1.031 nan 19.000 nan 0.000 0.000 2 A HN 1.383 nan 8.150 nan 0.000 0.000 3 E N -1.357 118.851 120.200 0.014 0.000 0.000 3 E HA 0.322 4.672 4.350 -0.000 0.000 0.000 3 E C -1.534 175.091 176.600 0.042 0.000 0.000 3 E CA -0.129 56.272 56.400 0.002 0.000 0.000 3 E CB 1.196 30.900 29.700 0.007 0.000 0.000 3 E HN 0.948 nan 8.360 nan 0.000 0.000 4 c N 1.690 120.255 118.600 -0.059 0.000 2.994 4 c HA 0.427 4.997 4.570 -0.000 0.000 0.250 4 c C 0.338 173.990 174.090 -0.730 0.000 1.814 4 c CA -0.384 55.877 56.329 -0.114 0.000 1.730 4 c CB -0.673 41.801 42.510 -0.060 0.000 3.258 4 c HN 0.501 nan 8.230 nan 0.000 0.472 5 S N 0.038 115.374 115.700 -0.608 0.000 2.546 5 S HA 0.854 5.323 4.470 -0.000 0.000 0.274 5 S C -1.423 172.884 174.600 -0.487 0.000 1.121 5 S CA -0.476 57.296 58.200 -0.714 0.000 0.887 5 S CB 2.211 65.164 63.200 -0.410 0.000 1.094 5 S HN 0.476 nan 8.310 nan 0.000 0.474 6 V N 1.586 121.215 119.914 -0.474 0.000 2.932 6 V HA 0.576 4.695 4.120 -0.000 0.000 0.307 6 V C -2.094 173.834 176.094 -0.276 0.000 1.147 6 V CA -0.645 61.500 62.300 -0.258 0.000 0.951 6 V CB 2.314 34.068 31.823 -0.115 0.000 1.031 6 V HN 1.037 nan 8.190 nan 0.000 0.426 7 D N 6.804 127.087 120.400 -0.195 0.000 2.467 7 D HA 0.448 5.087 4.640 -0.000 0.000 0.220 7 D C -0.133 176.070 176.300 -0.162 0.000 1.103 7 D CA -0.039 53.857 54.000 -0.174 0.000 0.886 7 D CB 0.834 41.566 40.800 -0.114 0.000 1.025 7 D HN 0.387 nan 8.370 nan 0.000 0.514 8 I N 1.888 122.318 120.570 -0.233 0.000 2.342 8 I HA 0.224 4.393 4.170 -0.000 0.000 0.291 8 I C 0.573 176.654 176.117 -0.060 0.000 1.010 8 I CA -0.391 60.775 61.300 -0.224 0.000 1.308 8 I CB 0.872 38.588 38.000 -0.473 0.000 1.400 8 I HN 0.168 nan 8.210 nan 0.000 0.488 9 Q N 3.164 122.993 119.800 0.048 0.000 2.297 9 Q HA 0.724 5.064 4.340 -0.000 0.000 0.268 9 Q C -0.254 175.868 176.000 0.203 0.000 1.045 9 Q CA -0.751 55.116 55.803 0.106 0.000 0.861 9 Q CB 2.832 31.605 28.738 0.058 0.000 1.344 9 Q HN 0.874 nan 8.270 nan 0.000 0.452 10 G N 1.950 110.769 108.800 0.031 0.000 2.723 10 G HA2 0.388 4.348 3.960 -0.000 0.000 0.295 10 G HA3 0.388 4.348 3.960 -0.000 0.000 0.295 10 G C -1.144 173.561 174.900 -0.325 0.000 1.464 10 G CA -0.523 44.416 45.100 -0.269 0.000 1.012 10 G HN 0.640 nan 8.290 nan 0.000 0.522 11 N N 0.533 119.088 118.700 -0.243 0.000 2.741 11 N HA 0.318 5.058 4.740 -0.000 0.000 0.310 11 N C 0.005 175.536 175.510 0.034 0.000 1.295 11 N CA -0.938 52.055 53.050 -0.095 0.000 0.893 11 N CB 1.105 39.578 38.487 -0.024 0.000 1.247 11 N HN 0.144 nan 8.380 nan 0.000 0.596 12 D N -0.876 119.578 120.400 0.090 0.000 2.350 12 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 12 D C 0.571 176.882 176.300 0.018 0.000 0.968 12 D CA 1.057 55.114 54.000 0.094 0.000 0.894 12 D CB 0.051 40.902 40.800 0.084 0.000 0.909 12 D HN 0.457 nan 8.370 nan 0.000 0.520 13 Q N -0.408 119.386 119.800 -0.010 0.000 2.365 13 Q HA 0.230 4.569 4.340 -0.000 0.000 0.203 13 Q C 0.533 176.474 176.000 -0.099 0.000 0.929 13 Q CA -0.222 55.554 55.803 -0.044 0.000 0.948 13 Q CB -0.254 28.464 28.738 -0.034 0.000 1.043 13 Q HN 0.164 nan 8.270 nan 0.000 0.505 14 M N 0.954 120.479 119.600 -0.126 0.000 2.297 14 M HA -0.290 4.190 4.480 -0.000 0.000 0.200 14 M C -1.311 174.799 176.300 -0.317 0.000 0.414 14 M CA 0.640 55.771 55.300 -0.282 0.000 0.449 14 M CB -0.768 31.613 32.600 -0.366 0.000 1.436 14 M HN 0.359 nan 8.290 nan 0.000 0.912 15 Q N -0.423 119.196 119.800 -0.303 0.000 2.377 15 Q HA 0.575 4.915 4.340 -0.000 0.000 0.279 15 Q C -1.319 174.571 176.000 -0.184 0.000 1.049 15 Q CA -1.056 54.606 55.803 -0.236 0.000 0.825 15 Q CB 1.287 29.969 28.738 -0.094 0.000 1.401 15 Q HN 0.171 nan 8.270 nan 0.000 0.404 16 F N 2.689 122.603 119.950 -0.061 0.000 2.389 16 F HA 0.126 4.653 4.527 -0.001 0.000 0.337 16 F C 1.634 177.451 175.800 0.028 0.000 1.112 16 F CA -0.656 57.350 58.000 0.010 0.000 1.192 16 F CB 0.884 39.988 39.000 0.174 0.000 1.185 16 F HN 0.802 nan 8.300 nan 0.000 0.552 17 N N -0.258 118.596 118.700 0.257 0.000 2.515 17 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 17 N C 0.182 175.768 175.510 0.126 0.000 1.109 17 N CA 0.587 53.717 53.050 0.134 0.000 0.903 17 N CB 0.009 38.543 38.487 0.079 0.000 0.969 17 N HN 0.539 nan 8.380 nan 0.000 0.450 18 T N -0.712 113.947 114.554 0.175 0.000 2.864 18 T HA 0.451 4.801 4.350 -0.000 0.000 0.299 18 T C -0.949 173.926 174.700 0.292 0.000 1.166 18 T CA -0.675 61.523 62.100 0.164 0.000 1.007 18 T CB 1.023 69.944 68.868 0.087 0.000 1.219 18 T HN 0.366 nan 8.240 nan 0.000 0.506 19 N N 0.876 119.744 118.700 0.280 0.000 2.184 19 N HA 0.564 5.303 4.740 -0.000 0.000 0.234 19 N C -0.588 175.123 175.510 0.334 0.000 1.282 19 N CA -0.362 52.880 53.050 0.321 0.000 0.877 19 N CB 1.299 39.887 38.487 0.168 0.000 1.184 19 N HN 0.688 nan 8.380 nan 0.000 0.510 20 A N 0.377 123.415 122.820 0.363 0.000 2.540 20 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 20 A C -1.785 175.940 177.584 0.235 0.000 1.056 20 A CA -0.553 51.675 52.037 0.317 0.000 0.700 20 A CB 1.022 20.128 19.000 0.177 0.000 1.280 20 A HN 0.202 nan 8.150 nan 0.000 0.398 21 I N 1.460 122.170 120.570 0.233 0.000 2.582 21 I HA 0.563 4.732 4.170 -0.000 0.000 0.292 21 I C -0.338 175.822 176.117 0.072 0.000 1.066 21 I CA -0.307 61.058 61.300 0.109 0.000 1.053 21 I CB 2.947 40.978 38.000 0.052 0.000 1.241 21 I HN 0.676 nan 8.210 nan 0.000 0.421 22 T N 3.958 118.524 114.554 0.019 0.000 2.812 22 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 22 T C -0.433 174.196 174.700 -0.119 0.000 0.990 22 T CA -0.807 61.284 62.100 -0.016 0.000 0.960 22 T CB 1.379 70.259 68.868 0.020 0.000 0.948 22 T HN 0.316 nan 8.240 nan 0.000 0.438 23 V N 0.012 119.794 119.914 -0.221 0.000 2.370 23 V HA 0.455 4.575 4.120 -0.000 0.000 0.283 23 V C 0.066 176.076 176.094 -0.139 0.000 1.023 23 V CA -0.974 61.096 62.300 -0.383 0.000 0.857 23 V CB 1.339 32.752 31.823 -0.683 0.000 0.985 23 V HN 0.872 nan 8.190 nan 0.000 0.443 24 D N 3.883 124.255 120.400 -0.047 0.000 2.382 24 D HA 0.080 4.720 4.640 -0.000 0.000 0.259 24 D C 1.112 177.405 176.300 -0.011 0.000 1.224 24 D CA 0.111 54.108 54.000 -0.005 0.000 0.894 24 D CB 1.244 42.061 40.800 0.028 0.000 1.127 24 D HN 0.667 nan 8.370 nan 0.000 0.487 25 K N 1.344 121.739 120.400 -0.008 0.000 2.218 25 K HA -0.195 4.124 4.320 -0.000 0.000 0.205 25 K C 2.014 178.614 176.600 0.000 0.000 1.046 25 K CA 1.209 57.494 56.287 -0.003 0.000 0.933 25 K CB -0.042 32.462 32.500 0.008 0.000 0.728 25 K HN 0.337 nan 8.250 nan 0.000 0.454 26 S N 0.680 116.382 115.700 0.003 0.000 2.419 26 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 26 S C 0.990 175.591 174.600 0.001 0.000 1.016 26 S CA 0.417 58.619 58.200 0.003 0.000 0.974 26 S CB -0.559 62.644 63.200 0.004 0.000 0.786 26 S HN 0.294 nan 8.310 nan 0.000 0.492 27 c N 4.092 122.696 118.600 0.006 0.000 2.642 27 c HA 0.274 4.844 4.570 -0.000 0.000 0.420 27 c C 2.052 176.134 174.090 -0.013 0.000 1.349 27 c CA -0.418 55.915 56.329 0.006 0.000 1.821 27 c CB 0.622 43.162 42.510 0.050 0.000 2.637 27 c HN 0.660 nan 8.230 nan 0.000 0.605 28 K N 2.758 123.143 120.400 -0.025 0.000 2.242 28 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 28 K C 0.562 177.133 176.600 -0.049 0.000 1.050 28 K CA 0.873 57.143 56.287 -0.028 0.000 0.981 28 K CB 0.100 32.585 32.500 -0.026 0.000 0.795 28 K HN 0.928 nan 8.250 nan 0.000 0.477 29 Q N -1.163 118.592 119.800 -0.074 0.000 2.605 29 Q HA 0.614 4.954 4.340 -0.000 0.000 0.296 29 Q C -1.593 174.313 176.000 -0.157 0.000 1.056 29 Q CA -1.100 54.621 55.803 -0.137 0.000 0.778 29 Q CB 1.765 30.427 28.738 -0.127 0.000 1.497 29 Q HN 0.008 nan 8.270 nan 0.000 0.443 30 F N 0.803 120.415 119.950 -0.563 0.000 2.622 30 F HA 0.494 5.021 4.527 -0.001 0.000 0.318 30 F C -1.520 173.909 175.800 -0.619 0.000 1.135 30 F CA -0.064 57.571 58.000 -0.608 0.000 1.015 30 F CB 2.424 40.963 39.000 -0.769 0.000 1.275 30 F HN 0.813 nan 8.300 nan 0.000 0.457 31 T N 4.265 118.269 114.554 -0.917 0.000 2.893 31 T HA 0.745 5.094 4.350 -0.000 0.000 0.291 31 T C -1.740 172.526 174.700 -0.723 0.000 1.028 31 T CA -0.579 61.168 62.100 -0.589 0.000 0.995 31 T CB 1.519 70.151 68.868 -0.394 0.000 1.051 31 T HN 1.088 nan 8.240 nan 0.000 0.470 32 V N 3.144 122.763 119.914 -0.492 0.000 2.604 32 V HA 0.688 4.807 4.120 -0.000 0.000 0.305 32 V C -1.314 174.523 176.094 -0.429 0.000 1.043 32 V CA -0.886 61.070 62.300 -0.573 0.000 0.888 32 V CB 1.898 33.139 31.823 -0.969 0.000 0.995 32 V HN 0.981 nan 8.190 nan 0.000 0.429 33 N N 5.284 123.772 118.700 -0.354 0.000 2.417 33 N HA 0.494 5.233 4.740 -0.000 0.000 0.274 33 N C -1.223 174.176 175.510 -0.184 0.000 0.987 33 N CA -0.271 52.645 53.050 -0.222 0.000 0.912 33 N CB 2.141 40.523 38.487 -0.174 0.000 1.177 33 N HN 0.711 nan 8.380 nan 0.000 0.490 34 L N 2.156 123.319 121.223 -0.099 0.000 2.313 34 L HA 0.507 4.846 4.340 -0.000 0.000 0.283 34 L C -0.122 176.787 176.870 0.065 0.000 1.013 34 L CA -0.276 54.562 54.840 -0.003 0.000 0.816 34 L CB 1.130 43.239 42.059 0.083 0.000 1.236 34 L HN 0.587 nan 8.230 nan 0.000 0.419 35 S N 2.730 118.481 115.700 0.086 0.000 2.634 35 S HA 0.555 5.025 4.470 -0.000 0.000 0.296 35 S C -0.824 173.887 174.600 0.184 0.000 1.104 35 S CA -0.705 57.568 58.200 0.120 0.000 0.920 35 S CB 1.532 64.775 63.200 0.073 0.000 1.111 35 S HN 0.721 nan 8.310 nan 0.000 0.493 36 H N 2.287 121.427 119.070 0.117 0.000 2.645 36 H HA 0.410 4.966 4.556 -0.000 0.000 0.257 36 H C -2.618 172.770 175.328 0.100 0.000 1.269 36 H CA -2.089 54.047 56.048 0.146 0.000 1.409 36 H CB 1.391 31.247 29.762 0.156 0.000 1.434 36 H HN 0.447 nan 8.280 nan 0.000 0.505 37 P HA 0.164 nan 4.420 nan 0.000 0.226 37 P C 0.604 178.028 177.300 0.207 0.000 1.758 37 P CA 0.128 63.329 63.100 0.168 0.000 0.896 37 P CB 0.049 31.802 31.700 0.088 0.000 1.784 38 G N 0.898 109.945 108.800 0.412 0.000 3.019 38 G HA2 0.290 4.250 3.960 -0.000 0.000 0.152 38 G HA3 0.290 4.250 3.960 -0.000 0.000 0.152 38 G C 0.441 175.427 174.900 0.144 0.000 1.320 38 G CA -0.180 45.114 45.100 0.323 0.000 1.013 38 G HN 0.101 nan 8.290 nan 0.000 0.593 39 N N -2.068 116.677 118.700 0.076 0.000 1.893 39 N HA 0.116 4.856 4.740 -0.000 0.000 0.232 39 N C -0.042 175.448 175.510 -0.034 0.000 1.392 39 N CA -0.183 52.873 53.050 0.010 0.000 0.801 39 N CB 0.417 38.918 38.487 0.023 0.000 1.084 39 N HN 0.240 nan 8.380 nan 0.000 0.479 40 L N 3.676 124.877 121.223 -0.037 0.000 2.319 40 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 40 L C -1.886 174.892 176.870 -0.153 0.000 1.099 40 L CA -1.441 53.360 54.840 -0.065 0.000 0.828 40 L CB 0.437 42.477 42.059 -0.031 0.000 1.150 40 L HN -0.117 nan 8.230 nan 0.000 0.442 41 P HA -0.094 nan 4.420 nan 0.000 0.271 41 P C 0.214 177.463 177.300 -0.084 0.000 1.233 41 P CA -0.217 62.828 63.100 -0.091 0.000 0.795 41 P CB 0.765 32.447 31.700 -0.031 0.000 0.936 42 K N 1.632 122.010 120.400 -0.037 0.000 2.280 42 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 42 K C 1.415 178.123 176.600 0.181 0.000 1.047 42 K CA 1.979 58.295 56.287 0.049 0.000 0.942 42 K CB -0.396 32.150 32.500 0.077 0.000 0.739 42 K HN 0.514 nan 8.250 nan 0.000 0.457 43 N N -1.233 117.563 118.700 0.160 0.000 2.415 43 N HA -0.064 4.676 4.740 -0.000 0.000 0.176 43 N C 1.322 177.013 175.510 0.302 0.000 1.042 43 N CA 0.382 53.596 53.050 0.274 0.000 0.902 43 N CB 0.276 38.857 38.487 0.158 0.000 0.986 43 N HN -0.105 nan 8.380 nan 0.000 0.447 44 V N 0.035 120.006 119.914 0.095 0.000 2.339 44 V HA 0.113 4.233 4.120 -0.000 0.000 0.234 44 V C 1.091 177.032 176.094 -0.256 0.000 1.053 44 V CA 0.802 63.099 62.300 -0.006 0.000 1.042 44 V CB -0.240 31.572 31.823 -0.018 0.000 0.678 44 V HN 0.308 nan 8.190 nan 0.000 0.475 45 M N 2.143 121.599 119.600 -0.240 0.000 3.512 45 M HA 0.394 4.874 4.480 -0.000 0.000 0.231 45 M C 0.437 176.466 176.300 -0.450 0.000 1.345 45 M CA -0.791 54.300 55.300 -0.349 0.000 1.504 45 M CB -0.484 32.048 32.600 -0.114 0.000 1.074 45 M HN 0.301 nan 8.290 nan 0.000 0.615 46 G N 2.574 110.961 108.800 -0.688 0.000 2.365 46 G HA2 0.300 4.260 3.960 -0.000 0.000 0.293 46 G HA3 0.300 4.260 3.960 -0.000 0.000 0.293 46 G C -0.573 174.371 174.900 0.073 0.000 1.128 46 G CA -0.173 44.887 45.100 -0.067 0.000 0.971 46 G HN 0.542 nan 8.290 nan 0.000 0.422 47 H N 2.078 121.346 119.070 0.330 0.000 2.505 47 H HA 0.394 4.950 4.556 -0.000 0.000 0.338 47 H C 0.134 175.665 175.328 0.340 0.000 1.057 47 H CA -0.833 55.396 56.048 0.302 0.000 1.202 47 H CB 1.994 31.867 29.762 0.184 0.000 1.466 47 H HN 0.711 nan 8.280 nan 0.000 0.499 48 N N 1.376 120.377 118.700 0.502 0.000 2.831 48 N HA 0.190 4.930 4.740 -0.000 0.000 0.276 48 N C -1.521 174.329 175.510 0.566 0.000 1.416 48 N CA -0.933 52.394 53.050 0.462 0.000 0.799 48 N CB 1.851 40.565 38.487 0.377 0.000 1.554 48 N HN 0.575 nan 8.380 nan 0.000 0.541 49 W N 0.982 122.448 121.300 0.277 0.000 2.647 49 W HA 0.654 5.314 4.660 -0.000 0.000 0.328 49 W C -1.857 174.708 176.519 0.076 0.000 1.018 49 W CA -0.438 57.038 57.345 0.218 0.000 1.245 49 W CB 1.114 30.617 29.460 0.072 0.000 1.356 49 W HN 0.353 nan 8.180 nan 0.000 0.443 50 V N 7.117 126.742 119.914 -0.482 0.000 2.680 50 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 50 V C -0.535 174.812 176.094 -1.245 0.000 1.052 50 V CA -1.126 60.793 62.300 -0.636 0.000 0.908 50 V CB 1.747 33.256 31.823 -0.524 0.000 1.001 50 V HN 0.532 nan 8.190 nan 0.000 0.431 51 L N 3.735 124.447 121.223 -0.851 0.000 2.342 51 L HA 0.935 5.275 4.340 -0.000 0.000 0.271 51 L C -0.348 176.324 176.870 -0.331 0.000 1.008 51 L CA 0.087 54.495 54.840 -0.718 0.000 0.818 51 L CB 2.037 43.717 42.059 -0.632 0.000 1.296 51 L HN 1.028 nan 8.230 nan 0.000 0.427 52 S N 0.760 116.400 115.700 -0.100 0.000 2.686 52 S HA 0.275 4.744 4.470 -0.000 0.000 0.273 52 S C -0.578 174.179 174.600 0.262 0.000 1.060 52 S CA -0.294 57.973 58.200 0.111 0.000 0.845 52 S CB 1.057 64.379 63.200 0.204 0.000 1.086 52 S HN 0.825 nan 8.310 nan 0.000 0.461 53 T N -0.144 114.577 114.554 0.278 0.000 2.748 53 T HA 0.619 4.969 4.350 -0.000 0.000 0.304 53 T C 1.739 176.505 174.700 0.109 0.000 1.041 53 T CA -0.099 62.119 62.100 0.195 0.000 1.033 53 T CB 0.340 69.257 68.868 0.083 0.000 0.995 53 T HN 1.684 nan 8.240 nan 0.000 0.536 54 A N 1.115 123.949 122.820 0.023 0.000 1.930 54 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 54 A C 2.685 180.252 177.584 -0.028 0.000 1.175 54 A CA 1.575 53.609 52.037 -0.005 0.000 0.627 54 A CB -1.540 17.438 19.000 -0.037 0.000 0.815 54 A HN 1.265 nan 8.150 nan 0.000 0.443 55 A N 0.435 123.240 122.820 -0.025 0.000 1.948 55 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 55 A C 1.502 179.073 177.584 -0.022 0.000 1.177 55 A CA 1.866 53.888 52.037 -0.026 0.000 0.636 55 A CB -0.443 18.545 19.000 -0.020 0.000 0.815 55 A HN 0.568 nan 8.150 nan 0.000 0.449 56 D N -1.141 119.261 120.400 0.004 0.000 2.369 56 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 56 D C 1.590 177.877 176.300 -0.023 0.000 1.077 56 D CA 0.702 54.707 54.000 0.008 0.000 0.842 56 D CB -0.069 40.761 40.800 0.050 0.000 0.947 56 D HN 0.619 nan 8.370 nan 0.000 0.509 57 M N 1.066 120.622 119.600 -0.074 0.000 2.144 57 M HA -0.303 4.177 4.480 -0.000 0.000 0.260 57 M C 2.073 178.099 176.300 -0.456 0.000 1.067 57 M CA 1.761 56.855 55.300 -0.343 0.000 1.095 57 M CB -0.018 32.374 32.600 -0.347 0.000 1.365 57 M HN -0.116 nan 8.290 nan 0.000 0.406 58 Q N 0.061 119.714 119.800 -0.245 0.000 1.916 58 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 58 Q C 2.139 178.055 176.000 -0.140 0.000 0.983 58 Q CA 2.601 58.287 55.803 -0.195 0.000 0.846 58 Q CB -1.286 27.378 28.738 -0.124 0.000 0.909 58 Q HN 0.549 nan 8.270 nan 0.000 0.427 59 G N 0.581 109.332 108.800 -0.082 0.000 2.631 59 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 59 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 59 G C 1.541 176.424 174.900 -0.029 0.000 1.214 59 G CA 1.782 46.855 45.100 -0.044 0.000 0.785 59 G HN 0.335 nan 8.290 nan 0.000 0.596 60 V N 0.259 120.171 119.914 -0.003 0.000 2.363 60 V HA -0.243 3.877 4.120 -0.000 0.000 0.254 60 V C 3.043 179.169 176.094 0.053 0.000 1.074 60 V CA 1.849 64.185 62.300 0.060 0.000 1.069 60 V CB -0.574 31.357 31.823 0.179 0.000 0.659 60 V HN 0.270 nan 8.190 nan 0.000 0.455 61 V N -0.757 119.130 119.914 -0.045 0.000 2.379 61 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 61 V C 2.440 178.514 176.094 -0.033 0.000 1.044 61 V CA 2.497 64.764 62.300 -0.055 0.000 1.036 61 V CB -0.653 31.044 31.823 -0.210 0.000 0.664 61 V HN 0.632 nan 8.190 nan 0.000 0.453 62 T N 0.117 114.644 114.554 -0.046 0.000 2.588 62 T HA -0.185 4.165 4.350 -0.000 0.000 0.261 62 T C 1.601 176.294 174.700 -0.011 0.000 1.069 62 T CA 1.822 63.902 62.100 -0.033 0.000 1.172 62 T CB -0.513 68.334 68.868 -0.036 0.000 0.863 62 T HN 0.487 nan 8.240 nan 0.000 0.408 63 D N 0.935 121.332 120.400 -0.005 0.000 2.239 63 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 63 D C 2.100 178.410 176.300 0.017 0.000 0.993 63 D CA 1.182 55.184 54.000 0.003 0.000 0.874 63 D CB -0.740 40.062 40.800 0.004 0.000 0.922 63 D HN 0.510 nan 8.370 nan 0.000 0.464 64 G N -0.417 108.402 108.800 0.032 0.000 2.448 64 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 64 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 64 G C 1.534 176.492 174.900 0.097 0.000 1.135 64 G CA 0.324 45.463 45.100 0.065 0.000 0.784 64 G HN 0.122 nan 8.290 nan 0.000 0.543 65 M N 0.965 120.589 119.600 0.039 0.000 2.193 65 M HA 0.307 4.786 4.480 -0.000 0.000 0.265 65 M C 2.796 179.129 176.300 0.056 0.000 1.071 65 M CA 1.186 56.498 55.300 0.019 0.000 1.140 65 M CB -0.296 32.281 32.600 -0.038 0.000 1.369 65 M HN 0.231 nan 8.290 nan 0.000 0.423 66 A N -0.310 122.525 122.820 0.025 0.000 1.859 66 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 66 A C 1.573 179.161 177.584 0.007 0.000 1.209 66 A CA 2.053 54.096 52.037 0.010 0.000 0.639 66 A CB -1.462 17.538 19.000 -0.001 0.000 0.835 66 A HN 0.531 nan 8.150 nan 0.000 0.450 67 S N -1.184 114.516 115.700 -0.001 0.000 2.641 67 S HA 0.477 4.947 4.470 -0.000 0.000 0.251 67 S C 0.514 175.051 174.600 -0.104 0.000 1.332 67 S CA -0.319 57.850 58.200 -0.052 0.000 0.968 67 S CB 0.285 63.449 63.200 -0.059 0.000 0.987 67 S HN 1.103 nan 8.310 nan 0.000 0.587 68 G N -1.559 107.069 108.800 -0.286 0.000 2.921 68 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 68 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 68 G C 0.104 174.392 174.900 -1.020 0.000 1.370 68 G CA -0.811 43.919 45.100 -0.617 0.000 0.847 68 G HN 0.522 nan 8.290 nan 0.000 0.532 69 L N 0.847 121.399 121.223 -1.119 0.000 2.085 69 L HA -0.173 4.166 4.340 -0.000 0.000 0.218 69 L C 2.520 179.158 176.870 -0.387 0.000 1.080 69 L CA 3.008 57.402 54.840 -0.743 0.000 0.776 69 L CB -0.442 41.436 42.059 -0.302 0.000 0.891 69 L HN 0.729 nan 8.230 nan 0.000 0.437 70 D N -1.958 118.274 120.400 -0.281 0.000 2.348 70 D HA -0.203 4.437 4.640 -0.000 0.000 0.216 70 D C 1.667 177.878 176.300 -0.148 0.000 0.970 70 D CA 0.588 54.491 54.000 -0.161 0.000 0.889 70 D CB -0.006 40.724 40.800 -0.117 0.000 0.912 70 D HN 0.284 nan 8.370 nan 0.000 0.524 71 K N 0.285 120.557 120.400 -0.213 0.000 2.358 71 K HA 0.021 4.341 4.320 -0.000 0.000 0.200 71 K C -0.387 176.134 176.600 -0.132 0.000 1.030 71 K CA -0.038 56.159 56.287 -0.150 0.000 1.097 71 K CB 0.436 32.849 32.500 -0.144 0.000 0.862 71 K HN -0.262 nan 8.250 nan 0.000 0.534 72 D N -1.143 119.159 120.400 -0.164 0.000 3.041 72 D HA -0.230 4.409 4.640 -0.000 0.000 0.220 72 D C -0.990 175.328 176.300 0.031 0.000 1.157 72 D CA 0.809 54.782 54.000 -0.044 0.000 0.876 72 D CB -1.201 39.613 40.800 0.023 0.000 1.107 72 D HN 0.327 nan 8.370 nan 0.000 0.422 73 Y N -2.293 117.959 120.300 -0.080 0.000 3.589 73 Y HA -0.260 4.290 4.550 0.000 0.000 0.218 73 Y C 0.261 176.122 175.900 -0.064 0.000 1.234 73 Y CA 0.772 58.804 58.100 -0.114 0.000 1.576 73 Y CB -1.229 37.120 38.460 -0.184 0.000 1.487 73 Y HN 0.374 nan 8.280 nan 0.000 0.616 74 L N 0.683 121.925 121.223 0.032 0.000 2.438 74 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 74 L C 0.138 176.987 176.870 -0.035 0.000 0.972 74 L CA -1.037 53.798 54.840 -0.008 0.000 0.831 74 L CB 1.760 43.763 42.059 -0.094 0.000 1.273 74 L HN 0.132 nan 8.230 nan 0.000 0.405 75 K N 5.391 125.781 120.400 -0.018 0.000 2.448 75 K HA 0.257 4.577 4.320 -0.000 0.000 0.278 75 K C -2.438 174.143 176.600 -0.032 0.000 1.009 75 K CA -0.883 55.391 56.287 -0.021 0.000 0.995 75 K CB 0.849 33.345 32.500 -0.006 0.000 0.917 75 K HN 0.200 nan 8.250 nan 0.000 0.481 76 P HA 0.119 nan 4.420 nan 0.000 0.275 76 P C -1.370 175.925 177.300 -0.008 0.000 1.227 76 P CA 0.046 63.133 63.100 -0.022 0.000 0.781 76 P CB 0.522 32.211 31.700 -0.018 0.000 0.906 77 D N -0.461 119.939 120.400 0.000 0.000 2.716 77 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 77 D C -0.488 175.819 176.300 0.012 0.000 1.125 77 D CA 0.984 54.991 54.000 0.012 0.000 0.681 77 D CB -1.496 39.310 40.800 0.011 0.000 1.070 77 D HN 0.414 nan 8.370 nan 0.000 0.432 78 D N 0.399 120.805 120.400 0.009 0.000 2.411 78 D HA 0.167 4.807 4.640 -0.000 0.000 0.225 78 D C 1.238 177.556 176.300 0.029 0.000 1.156 78 D CA -0.053 53.956 54.000 0.015 0.000 0.874 78 D CB 0.655 41.458 40.800 0.006 0.000 1.034 78 D HN 0.108 nan 8.370 nan 0.000 0.502 79 S N 3.155 118.874 115.700 0.031 0.000 2.555 79 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 79 S C 1.652 176.278 174.600 0.044 0.000 0.978 79 S CA 0.239 58.462 58.200 0.038 0.000 0.934 79 S CB 0.180 63.400 63.200 0.033 0.000 0.766 79 S HN 0.338 nan 8.310 nan 0.000 0.533 80 R N 0.995 121.522 120.500 0.045 0.000 2.148 80 R HA 0.179 4.518 4.340 -0.000 0.000 0.223 80 R C 0.933 177.273 176.300 0.066 0.000 1.088 80 R CA 0.708 56.843 56.100 0.058 0.000 0.985 80 R CB -0.298 30.038 30.300 0.061 0.000 0.880 80 R HN 0.461 nan 8.270 nan 0.000 0.451 81 V N 0.999 120.947 119.914 0.055 0.000 2.432 81 V HA 0.155 4.274 4.120 -0.000 0.000 0.271 81 V C 0.964 177.072 176.094 0.024 0.000 1.046 81 V CA -0.150 62.172 62.300 0.037 0.000 0.945 81 V CB 0.792 32.637 31.823 0.036 0.000 0.992 81 V HN 0.197 nan 8.190 nan 0.000 0.471 82 I N 5.641 126.187 120.570 -0.040 0.000 2.584 82 I HA 0.346 4.516 4.170 -0.000 0.000 0.255 82 I C 1.030 177.070 176.117 -0.128 0.000 1.145 82 I CA 1.104 62.351 61.300 -0.088 0.000 1.462 82 I CB -0.085 37.799 38.000 -0.193 0.000 1.102 82 I HN 0.832 nan 8.210 nan 0.000 0.433 83 A N 0.341 123.073 122.820 -0.146 0.000 2.597 83 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 83 A C -1.375 176.239 177.584 0.051 0.000 1.057 83 A CA -0.467 51.506 52.037 -0.108 0.000 0.674 83 A CB 1.079 19.848 19.000 -0.386 0.000 1.278 83 A HN 0.479 nan 8.150 nan 0.000 0.416 84 H N -1.674 117.450 119.070 0.091 0.000 3.060 84 H HA 0.773 5.328 4.556 -0.000 0.000 0.330 84 H C -0.630 174.820 175.328 0.204 0.000 1.305 84 H CA 0.154 56.289 56.048 0.146 0.000 1.209 84 H CB 0.757 30.550 29.762 0.052 0.000 1.913 84 H HN 0.661 nan 8.280 nan 0.000 0.534 85 T N 0.273 115.032 114.554 0.341 0.000 2.852 85 T HA 0.388 4.737 4.350 -0.000 0.000 0.281 85 T C -0.562 174.354 174.700 0.360 0.000 0.993 85 T CA -0.736 61.516 62.100 0.253 0.000 0.933 85 T CB 0.296 69.350 68.868 0.310 0.000 1.187 85 T HN 0.769 nan 8.240 nan 0.000 0.559 86 K N 1.264 121.821 120.400 0.262 0.000 2.207 86 K HA 0.551 4.870 4.320 -0.000 0.000 0.255 86 K C -0.603 176.146 176.600 0.250 0.000 0.941 86 K CA -0.843 55.599 56.287 0.260 0.000 0.825 86 K CB 1.170 33.778 32.500 0.181 0.000 1.119 86 K HN 0.431 nan 8.250 nan 0.000 0.430 87 L N 5.215 126.587 121.223 0.248 0.000 2.628 87 L HA 0.099 4.439 4.340 -0.000 0.000 0.274 87 L C -0.502 176.513 176.870 0.242 0.000 1.209 87 L CA 0.508 55.515 54.840 0.279 0.000 0.930 87 L CB -0.033 42.198 42.059 0.288 0.000 1.183 87 L HN 0.744 nan 8.230 nan 0.000 0.492 88 I N 2.185 122.922 120.570 0.278 0.000 2.892 88 I HA 0.935 5.105 4.170 -0.000 0.000 0.306 88 I C 0.187 176.434 176.117 0.217 0.000 1.078 88 I CA -0.673 60.761 61.300 0.224 0.000 1.032 88 I CB 1.956 40.089 38.000 0.222 0.000 1.229 88 I HN 0.570 nan 8.210 nan 0.000 0.435 89 G N 1.249 110.083 108.800 0.057 0.000 2.537 89 G HA2 0.476 4.436 3.960 -0.000 0.000 0.323 89 G HA3 0.476 4.436 3.960 -0.000 0.000 0.323 89 G C -0.516 174.113 174.900 -0.452 0.000 1.207 89 G CA -0.580 44.401 45.100 -0.199 0.000 0.976 89 G HN 0.958 nan 8.290 nan 0.000 0.487 90 S N -0.933 114.156 115.700 -1.018 0.000 2.599 90 S HA 0.344 4.814 4.470 -0.000 0.000 0.303 90 S C 1.685 176.194 174.600 -0.152 0.000 1.267 90 S CA 1.430 59.252 58.200 -0.631 0.000 1.055 90 S CB 0.108 63.092 63.200 -0.359 0.000 0.790 90 S HN 2.597 nan 8.310 nan 0.000 0.500 91 G N 3.019 111.825 108.800 0.009 0.000 2.268 91 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 91 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 91 G C -0.031 174.899 174.900 0.049 0.000 1.010 91 G CA 0.371 45.489 45.100 0.030 0.000 0.618 91 G HN 0.831 nan 8.290 nan 0.000 0.516 92 E N 0.692 120.930 120.200 0.063 0.000 2.312 92 E HA 0.652 5.002 4.350 -0.000 0.000 0.259 92 E C 0.188 176.856 176.600 0.113 0.000 1.122 92 E CA -0.218 56.230 56.400 0.080 0.000 0.922 92 E CB 0.652 30.402 29.700 0.083 0.000 1.109 92 E HN 0.467 nan 8.360 nan 0.000 0.442 93 K N 0.897 121.350 120.400 0.088 0.000 2.536 93 K HA 0.556 4.875 4.320 -0.000 0.000 0.269 93 K C -1.398 175.241 176.600 0.065 0.000 0.965 93 K CA -0.897 55.437 56.287 0.077 0.000 0.860 93 K CB 2.115 34.640 32.500 0.042 0.000 1.423 93 K HN 0.368 nan 8.250 nan 0.000 0.438 94 D N -0.406 120.024 120.400 0.050 0.000 2.653 94 D HA 0.466 5.106 4.640 -0.000 0.000 0.258 94 D C -1.880 174.413 176.300 -0.011 0.000 1.252 94 D CA -0.165 53.856 54.000 0.036 0.000 0.777 94 D CB 2.133 42.981 40.800 0.081 0.000 1.339 94 D HN 0.544 nan 8.370 nan 0.000 0.422 95 S N -0.026 115.654 115.700 -0.033 0.000 2.543 95 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 95 S C -1.554 173.004 174.600 -0.071 0.000 1.148 95 S CA -0.821 57.325 58.200 -0.090 0.000 0.914 95 S CB 1.524 64.655 63.200 -0.116 0.000 1.096 95 S HN 0.536 nan 8.310 nan 0.000 0.471 96 V N 1.924 121.788 119.914 -0.083 0.000 2.555 96 V HA 0.796 4.916 4.120 -0.000 0.000 0.302 96 V C -0.975 175.134 176.094 0.025 0.000 1.038 96 V CA -0.019 62.274 62.300 -0.012 0.000 0.887 96 V CB 1.928 33.776 31.823 0.041 0.000 0.991 96 V HN 0.994 nan 8.190 nan 0.000 0.434 97 T N 8.483 123.058 114.554 0.036 0.000 2.842 97 T HA 0.569 4.919 4.350 -0.000 0.000 0.308 97 T C -0.613 174.144 174.700 0.096 0.000 1.041 97 T CA -0.072 62.020 62.100 -0.014 0.000 0.964 97 T CB 0.140 68.957 68.868 -0.085 0.000 0.972 97 T HN 0.643 nan 8.240 nan 0.000 0.460 98 F N -0.051 119.906 119.950 0.012 0.000 2.509 98 F HA 0.805 5.332 4.527 -0.000 0.000 0.334 98 F C -0.224 175.598 175.800 0.037 0.000 1.060 98 F CA -1.774 56.243 58.000 0.028 0.000 0.997 98 F CB 0.461 39.490 39.000 0.049 0.000 1.271 98 F HN 0.118 nan 8.300 nan 0.000 0.488 99 D N 1.068 121.551 120.400 0.138 0.000 2.277 99 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 99 D C 1.149 177.489 176.300 0.067 0.000 1.134 99 D CA -0.237 53.783 54.000 0.033 0.000 0.863 99 D CB 1.872 42.706 40.800 0.057 0.000 1.143 99 D HN 0.629 nan 8.370 nan 0.000 0.458 100 V N 1.014 120.906 119.914 -0.037 0.000 3.383 100 V HA -0.138 3.982 4.120 -0.000 0.000 0.272 100 V C 1.156 177.271 176.094 0.035 0.000 1.181 100 V CA 1.200 63.495 62.300 -0.007 0.000 1.171 100 V CB -0.625 31.161 31.823 -0.062 0.000 0.800 100 V HN 0.354 nan 8.190 nan 0.000 0.515 101 S N -0.101 115.625 115.700 0.044 0.000 2.496 101 S HA 0.070 4.539 4.470 -0.000 0.000 0.224 101 S C 1.702 176.337 174.600 0.059 0.000 0.996 101 S CA 0.743 58.970 58.200 0.045 0.000 0.927 101 S CB -0.210 63.012 63.200 0.037 0.000 0.774 101 S HN 0.702 nan 8.310 nan 0.000 0.524 102 K N 0.115 120.561 120.400 0.075 0.000 2.296 102 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 102 K C -0.147 176.457 176.600 0.008 0.000 1.048 102 K CA 0.291 56.612 56.287 0.058 0.000 0.966 102 K CB -0.047 32.497 32.500 0.074 0.000 0.754 102 K HN 0.187 nan 8.250 nan 0.000 0.466 103 L N 0.962 122.173 121.223 -0.019 0.000 2.439 103 L HA 0.262 4.602 4.340 -0.000 0.000 0.259 103 L C -0.025 176.933 176.870 0.146 0.000 1.129 103 L CA 0.141 54.916 54.840 -0.109 0.000 0.803 103 L CB 0.768 42.744 42.059 -0.139 0.000 1.161 103 L HN -0.134 nan 8.230 nan 0.000 0.462 104 K N 0.497 121.126 120.400 0.381 0.000 2.464 104 K HA 0.360 4.680 4.320 -0.000 0.000 0.253 104 K C -1.092 175.637 176.600 0.215 0.000 0.933 104 K CA -0.811 55.628 56.287 0.253 0.000 0.801 104 K CB 2.088 34.715 32.500 0.212 0.000 1.271 104 K HN 0.498 nan 8.250 nan 0.000 0.430 105 E N -0.254 120.016 120.200 0.117 0.000 2.373 105 E HA 0.263 4.613 4.350 -0.000 0.000 0.267 105 E C 0.932 177.557 176.600 0.041 0.000 1.032 105 E CA 1.200 57.647 56.400 0.077 0.000 0.889 105 E CB 0.751 30.483 29.700 0.052 0.000 0.984 105 E HN 0.837 nan 8.360 nan 0.000 0.425 106 G N 2.529 111.340 108.800 0.018 0.000 2.358 106 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.224 106 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.224 106 G C 0.331 175.194 174.900 -0.062 0.000 1.073 106 G CA 0.149 45.241 45.100 -0.014 0.000 0.635 106 G HN 0.531 nan 8.290 nan 0.000 0.509 107 E N 1.013 121.149 120.200 -0.106 0.000 2.354 107 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 107 E C 0.059 176.401 176.600 -0.430 0.000 1.036 107 E CA -0.279 55.954 56.400 -0.279 0.000 0.876 107 E CB 0.470 29.947 29.700 -0.371 0.000 1.009 107 E HN 0.165 nan 8.360 nan 0.000 0.416 108 Q N 2.923 122.479 119.800 -0.406 0.000 2.314 108 Q HA 0.220 4.559 4.340 -0.000 0.000 0.259 108 Q C -1.536 174.227 176.000 -0.395 0.000 0.951 108 Q CA -0.309 55.315 55.803 -0.298 0.000 0.909 108 Q CB 0.705 29.364 28.738 -0.132 0.000 1.236 108 Q HN 0.479 nan 8.270 nan 0.000 0.444 109 Y N 1.540 121.865 120.300 0.042 0.000 2.568 109 Y HA 0.600 5.149 4.550 -0.001 0.000 0.327 109 Y C 0.536 176.475 175.900 0.066 0.000 1.163 109 Y CA -0.724 57.405 58.100 0.049 0.000 1.219 109 Y CB 1.503 39.990 38.460 0.045 0.000 1.308 109 Y HN 0.367 nan 8.280 nan 0.000 0.503 110 M N 2.247 121.997 119.600 0.250 0.000 2.421 110 M HA 0.364 4.843 4.480 -0.000 0.000 0.287 110 M C -1.646 174.731 176.300 0.128 0.000 1.183 110 M CA -0.689 54.712 55.300 0.168 0.000 0.916 110 M CB 2.701 35.382 32.600 0.134 0.000 1.701 110 M HN 0.660 nan 8.290 nan 0.000 0.470 111 F N 1.345 121.244 119.950 -0.085 0.000 2.507 111 F HA 0.979 5.505 4.527 -0.001 0.000 0.327 111 F C -1.141 174.518 175.800 -0.235 0.000 1.068 111 F CA -0.790 56.840 58.000 -0.617 0.000 0.965 111 F CB 1.080 39.539 39.000 -0.900 0.000 1.192 111 F HN 0.547 nan 8.300 nan 0.000 0.476 112 F N -1.400 118.485 119.950 -0.109 0.000 3.169 112 F HA 0.485 5.012 4.527 -0.001 0.000 0.325 112 F C -1.960 173.980 175.800 0.233 0.000 1.175 112 F CA -1.312 56.745 58.000 0.095 0.000 0.887 112 F CB 0.719 39.696 39.000 -0.037 0.000 1.457 112 F HN 0.572 nan 8.300 nan 0.000 0.496 113 D N 0.166 120.849 120.400 0.470 0.000 2.502 113 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 113 D C 0.231 176.750 176.300 0.366 0.000 1.092 113 D CA -0.085 54.129 54.000 0.357 0.000 0.839 113 D CB 2.405 43.321 40.800 0.193 0.000 1.264 113 D HN 0.770 nan 8.370 nan 0.000 0.511 114 T N 1.180 115.924 114.554 0.317 0.000 3.100 114 T HA 0.077 4.427 4.350 -0.000 0.000 0.253 114 T C 1.057 175.787 174.700 0.050 0.000 1.118 114 T CA -0.393 61.837 62.100 0.217 0.000 1.058 114 T CB -0.255 68.740 68.868 0.212 0.000 0.953 114 T HN 0.263 nan 8.240 nan 0.000 0.515 115 F N 4.291 124.154 119.950 -0.145 0.000 2.607 115 F HA 0.294 4.821 4.527 0.000 0.000 0.374 115 F C -2.333 173.120 175.800 -0.577 0.000 1.104 115 F CA -2.707 54.938 58.000 -0.591 0.000 1.296 115 F CB 0.280 38.847 39.000 -0.721 0.000 1.085 115 F HN -0.051 nan 8.300 nan 0.000 0.584 116 P HA 0.117 nan 4.420 nan 0.000 0.261 116 P C 0.376 177.726 177.300 0.084 0.000 1.173 116 P CA 1.643 64.613 63.100 -0.215 0.000 0.760 116 P CB 0.262 31.754 31.700 -0.346 0.000 0.783 117 G N 2.030 110.880 108.800 0.083 0.000 2.162 117 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 117 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 117 G C 0.872 175.931 174.900 0.267 0.000 0.976 117 G CA 0.254 45.444 45.100 0.150 0.000 0.655 117 G HN 0.715 nan 8.290 nan 0.000 0.533 118 H N -0.252 118.844 119.070 0.044 0.000 2.557 118 H HA 0.102 4.658 4.556 -0.000 0.000 0.281 118 H C 2.728 178.042 175.328 -0.023 0.000 0.990 118 H CA 0.775 56.827 56.048 0.007 0.000 1.278 118 H CB 0.323 30.116 29.762 0.052 0.000 1.451 118 H HN 0.575 nan 8.280 nan 0.000 0.516 119 S N 0.918 116.699 115.700 0.135 0.000 2.584 119 S HA -0.021 4.449 4.470 -0.000 0.000 0.240 119 S C 1.925 176.520 174.600 -0.008 0.000 0.975 119 S CA 0.590 58.825 58.200 0.058 0.000 0.949 119 S CB -0.022 63.180 63.200 0.004 0.000 0.761 119 S HN 0.397 nan 8.310 nan 0.000 0.536 120 A N 0.768 123.584 122.820 -0.007 0.000 1.911 120 A HA 0.464 4.784 4.320 -0.000 0.000 0.212 120 A C 1.807 179.370 177.584 -0.036 0.000 1.189 120 A CA 0.488 52.508 52.037 -0.028 0.000 0.639 120 A CB -0.370 18.618 19.000 -0.020 0.000 0.839 120 A HN 0.519 nan 8.150 nan 0.000 0.449 121 L N -0.917 120.277 121.223 -0.049 0.000 2.700 121 L HA 0.446 4.786 4.340 -0.000 0.000 0.234 121 L C 0.076 176.884 176.870 -0.104 0.000 1.156 121 L CA 0.473 55.270 54.840 -0.072 0.000 0.946 121 L CB 0.158 42.159 42.059 -0.096 0.000 1.216 121 L HN 0.289 nan 8.230 nan 0.000 0.493 122 M N 0.913 120.457 119.600 -0.093 0.000 2.032 122 M HA 0.276 4.756 4.480 -0.000 0.000 0.221 122 M C -1.013 175.340 176.300 0.088 0.000 0.941 122 M CA -0.179 55.033 55.300 -0.146 0.000 0.895 122 M CB 0.852 33.142 32.600 -0.517 0.000 2.146 122 M HN -0.052 nan 8.290 nan 0.000 0.366 123 K N -0.192 120.266 120.400 0.097 0.000 2.367 123 K HA 1.014 5.334 4.320 -0.000 0.000 0.272 123 K C -0.514 175.831 176.600 -0.426 0.000 1.046 123 K CA -1.190 55.045 56.287 -0.087 0.000 0.895 123 K CB 2.366 34.825 32.500 -0.067 0.000 1.512 123 K HN 0.371 nan 8.250 nan 0.000 0.433 124 G N -0.204 108.103 108.800 -0.822 0.000 2.340 124 G HA2 0.408 4.368 3.960 -0.000 0.000 0.299 124 G HA3 0.408 4.368 3.960 -0.000 0.000 0.299 124 G C -1.628 173.002 174.900 -0.449 0.000 1.291 124 G CA -0.194 44.464 45.100 -0.737 0.000 0.841 124 G HN 0.852 nan 8.290 nan 0.000 0.500 125 T N -1.821 112.738 114.554 0.008 0.000 2.863 125 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 125 T C -0.860 174.058 174.700 0.362 0.000 1.009 125 T CA -0.589 61.606 62.100 0.159 0.000 0.989 125 T CB 1.757 70.686 68.868 0.103 0.000 1.004 125 T HN 0.988 nan 8.240 nan 0.000 0.455 126 L N 2.785 124.217 121.223 0.348 0.000 2.307 126 L HA 0.730 5.069 4.340 -0.000 0.000 0.284 126 L C -0.560 176.444 176.870 0.223 0.000 1.023 126 L CA -0.174 54.849 54.840 0.305 0.000 0.810 126 L CB 1.903 44.150 42.059 0.314 0.000 1.231 126 L HN 0.926 nan 8.230 nan 0.000 0.423 127 T N 5.612 120.249 114.554 0.138 0.000 2.812 127 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 127 T C -0.733 174.003 174.700 0.060 0.000 0.990 127 T CA -0.273 61.892 62.100 0.108 0.000 0.960 127 T CB 1.453 70.368 68.868 0.078 0.000 0.948 127 T HN 0.469 nan 8.240 nan 0.000 0.438 128 L N 5.602 126.880 121.223 0.092 0.000 2.315 128 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 128 L C -0.149 176.744 176.870 0.037 0.000 1.088 128 L CA 0.191 55.062 54.840 0.051 0.000 0.899 128 L CB -0.713 41.411 42.059 0.109 0.000 1.277 128 L HN 0.808 nan 8.230 nan 0.000 0.431 129 K N 0.000 120.408 120.400 0.013 0.000 2.780 129 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 129 K CA 0.000 56.297 56.287 0.016 0.000 0.838 129 K CB 0.000 32.514 32.500 0.023 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543