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 2c80_1_B DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIRMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRAATPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.350 176.300 0.084 0.000 2.045 4 D CA 0.000 54.046 54.000 0.077 0.000 0.868 4 D CB 0.000 40.841 40.800 0.068 0.000 0.688 5 H N 1.018 120.091 119.070 0.005 0.000 2.604 5 H HA 0.612 5.158 4.556 -0.017 0.000 0.306 5 H C -0.397 174.928 175.328 -0.006 0.000 1.075 5 H CA -0.089 55.957 56.048 -0.002 0.000 1.357 5 H CB 0.501 30.251 29.762 -0.020 0.000 1.426 5 H HN 0.227 nan 8.280 nan 0.000 0.470 6 I N 5.652 126.008 120.570 -0.357 0.000 2.355 6 I HA 0.213 4.374 4.170 -0.015 0.000 0.288 6 I C -0.331 175.650 176.117 -0.226 0.000 0.999 6 I CA -0.673 60.513 61.300 -0.191 0.000 1.163 6 I CB 1.210 39.163 38.000 -0.080 0.000 1.316 6 I HN 0.482 nan 8.210 nan 0.000 0.454 7 K N 6.594 126.940 120.400 -0.090 0.000 2.339 7 K HA 0.538 4.849 4.320 -0.015 0.000 0.264 7 K C -1.289 175.328 176.600 0.028 0.000 0.986 7 K CA -0.523 55.767 56.287 0.006 0.000 0.866 7 K CB 1.524 34.067 32.500 0.071 0.000 1.103 7 K HN 0.399 nan 8.250 nan 0.000 0.441 8 V N 6.620 126.592 119.914 0.096 0.000 2.406 8 V HA 0.331 4.442 4.120 -0.015 0.000 0.272 8 V C 0.015 176.177 176.094 0.114 0.000 1.043 8 V CA -0.590 61.755 62.300 0.075 0.000 0.915 8 V CB 0.826 32.667 31.823 0.031 0.000 0.988 8 V HN 0.679 nan 8.190 nan 0.000 0.466 9 I N 6.087 126.727 120.570 0.117 0.000 2.362 9 I HA 0.569 4.730 4.170 -0.015 0.000 0.289 9 I C -0.636 175.556 176.117 0.126 0.000 0.994 9 I CA -0.376 60.997 61.300 0.122 0.000 1.158 9 I CB 1.155 39.255 38.000 0.166 0.000 1.315 9 I HN 0.578 nan 8.210 nan 0.000 0.451 10 Y N 5.746 125.961 120.300 -0.141 0.000 2.853 10 Y HA 0.509 5.050 4.550 -0.015 0.000 0.326 10 Y C -1.000 174.680 175.900 -0.367 0.000 1.384 10 Y CA -1.562 56.372 58.100 -0.277 0.000 1.077 10 Y CB 1.286 39.704 38.460 -0.069 0.000 1.395 10 Y HN 0.306 nan 8.280 nan 0.000 0.451 11 F N 0.994 120.526 119.950 -0.697 0.000 2.373 11 F HA 0.195 4.715 4.527 -0.012 0.000 0.302 11 F C 0.845 176.501 175.800 -0.241 0.000 1.247 11 F CA -0.324 57.368 58.000 -0.513 0.000 1.169 11 F CB 0.216 38.867 39.000 -0.582 0.000 1.309 11 F HN 0.410 nan 8.300 nan 0.000 0.537 12 N N 0.561 119.228 118.700 -0.057 0.000 2.819 12 N HA 0.378 5.109 4.740 -0.015 0.000 0.284 12 N C -0.541 174.854 175.510 -0.191 0.000 1.196 12 N CA 0.177 53.181 53.050 -0.076 0.000 1.114 12 N CB -0.447 37.983 38.487 -0.096 0.000 1.437 12 N HN 0.768 nan 8.380 nan 0.000 0.518 13 G N 1.081 109.771 108.800 -0.184 0.000 2.506 13 G HA2 0.194 4.146 3.960 -0.015 0.000 0.292 13 G HA3 0.194 4.146 3.960 -0.015 0.000 0.292 13 G C 0.194 175.037 174.900 -0.094 0.000 1.425 13 G CA -0.686 44.081 45.100 -0.554 0.000 0.788 13 G HN 0.333 nan 8.290 nan 0.000 0.490 14 R N -0.259 120.154 120.500 -0.145 0.000 2.065 14 R HA 0.330 4.661 4.340 -0.015 0.000 0.224 14 R C 2.220 178.637 176.300 0.195 0.000 1.161 14 R CA 1.510 57.630 56.100 0.033 0.000 0.923 14 R CB -0.864 29.419 30.300 -0.028 0.000 0.822 14 R HN 1.352 nan 8.270 nan 0.000 0.437 15 G N 1.044 110.115 108.800 0.451 0.000 2.652 15 G HA2 -0.370 3.581 3.960 -0.015 0.000 0.318 15 G HA3 -0.370 3.581 3.960 -0.015 0.000 0.318 15 G C 0.569 175.643 174.900 0.290 0.000 1.295 15 G CA 0.784 46.283 45.100 0.665 0.000 0.999 15 G HN 0.290 nan 8.290 nan 0.000 0.548 16 R N 0.739 121.289 120.500 0.082 0.000 2.275 16 R HA 0.326 4.657 4.340 -0.015 0.000 0.199 16 R C 2.681 178.776 176.300 -0.342 0.000 0.989 16 R CA 1.499 57.551 56.100 -0.078 0.000 1.016 16 R CB -0.924 29.395 30.300 0.033 0.000 0.918 16 R HN 0.691 nan 8.270 nan 0.000 0.473 17 A N 0.681 123.052 122.820 -0.748 0.000 2.123 17 A HA -0.058 4.253 4.320 -0.015 0.000 0.214 17 A C 1.944 179.383 177.584 -0.242 0.000 1.152 17 A CA 0.690 52.405 52.037 -0.536 0.000 0.728 17 A CB -0.041 18.564 19.000 -0.657 0.000 0.814 17 A HN 0.108 nan 8.150 nan 0.000 0.464 18 E N 0.944 121.049 120.200 -0.159 0.000 2.204 18 E HA -0.142 4.199 4.350 -0.015 0.000 0.194 18 E C 2.166 178.714 176.600 -0.087 0.000 0.989 18 E CA 1.509 57.868 56.400 -0.067 0.000 0.824 18 E CB -0.270 29.410 29.700 -0.033 0.000 0.756 18 E HN 0.690 nan 8.360 nan 0.000 0.477 19 S N -0.477 115.166 115.700 -0.095 0.000 2.402 19 S HA -0.124 4.337 4.470 -0.015 0.000 0.229 19 S C 2.044 176.569 174.600 -0.126 0.000 1.021 19 S CA 1.061 59.209 58.200 -0.087 0.000 0.974 19 S CB -0.475 62.692 63.200 -0.054 0.000 0.800 19 S HN 0.311 nan 8.310 nan 0.000 0.484 20 I N 1.695 122.171 120.570 -0.158 0.000 2.233 20 I HA -0.099 4.062 4.170 -0.015 0.000 0.243 20 I C 3.060 178.969 176.117 -0.347 0.000 1.093 20 I CA 1.091 62.263 61.300 -0.212 0.000 1.380 20 I CB -0.340 37.539 38.000 -0.201 0.000 1.067 20 I HN 0.189 nan 8.210 nan 0.000 0.413 21 R N 0.537 120.824 120.500 -0.356 0.000 2.080 21 R HA -0.163 4.168 4.340 -0.015 0.000 0.236 21 R C 2.368 178.373 176.300 -0.491 0.000 1.137 21 R CA 1.627 57.440 56.100 -0.480 0.000 0.943 21 R CB -0.426 29.791 30.300 -0.139 0.000 0.846 21 R HN 0.326 nan 8.270 nan 0.000 0.431 22 M N -0.158 119.226 119.600 -0.360 0.000 2.117 22 M HA -0.143 4.328 4.480 -0.015 0.000 0.262 22 M C 2.219 178.366 176.300 -0.254 0.000 1.065 22 M CA 1.667 56.772 55.300 -0.326 0.000 1.114 22 M CB -0.402 32.107 32.600 -0.152 0.000 1.361 22 M HN 0.185 nan 8.290 nan 0.000 0.408 23 T N 1.513 115.939 114.554 -0.213 0.000 2.607 23 T HA -0.171 4.170 4.350 -0.015 0.000 0.267 23 T C 1.808 176.373 174.700 -0.226 0.000 1.049 23 T CA 1.451 63.446 62.100 -0.176 0.000 1.162 23 T CB -0.546 68.241 68.868 -0.134 0.000 0.863 23 T HN 0.317 nan 8.240 nan 0.000 0.424 24 L N 0.628 121.677 121.223 -0.291 0.000 2.042 24 L HA -0.116 4.215 4.340 -0.015 0.000 0.210 24 L C 2.726 179.472 176.870 -0.206 0.000 1.076 24 L CA 0.987 55.654 54.840 -0.289 0.000 0.749 24 L CB -0.849 40.965 42.059 -0.408 0.000 0.893 24 L HN 0.147 nan 8.230 nan 0.000 0.432 25 V N 0.169 119.949 119.914 -0.224 0.000 2.295 25 V HA -0.311 3.800 4.120 -0.015 0.000 0.246 25 V C 2.786 178.793 176.094 -0.145 0.000 1.049 25 V CA 1.921 64.113 62.300 -0.181 0.000 1.024 25 V CB -0.876 30.709 31.823 -0.397 0.000 0.648 25 V HN 0.496 nan 8.190 nan 0.000 0.447 26 A N -0.132 122.592 122.820 -0.159 0.000 1.933 26 A HA -0.104 4.207 4.320 -0.015 0.000 0.218 26 A C 2.265 179.783 177.584 -0.110 0.000 1.175 26 A CA 2.033 54.005 52.037 -0.108 0.000 0.628 26 A CB -0.669 18.275 19.000 -0.093 0.000 0.814 26 A HN 0.614 nan 8.150 nan 0.000 0.444 27 A N -1.910 120.804 122.820 -0.176 0.000 2.206 27 A HA 0.398 4.710 4.320 -0.015 0.000 0.211 27 A C 1.802 179.264 177.584 -0.205 0.000 1.158 27 A CA 1.234 53.124 52.037 -0.245 0.000 0.761 27 A CB -0.944 17.717 19.000 -0.566 0.000 0.801 27 A HN 1.943 nan 8.150 nan 0.000 0.473 28 G N -1.357 107.359 108.800 -0.140 0.000 2.147 28 G HA2 -0.181 3.770 3.960 -0.015 0.000 0.244 28 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.244 28 G C 0.055 174.909 174.900 -0.076 0.000 1.005 28 G CA 0.175 45.227 45.100 -0.080 0.000 0.713 28 G HN 0.795 nan 8.290 nan 0.000 0.515 29 V N 1.180 121.025 119.914 -0.115 0.000 2.406 29 V HA 0.349 4.460 4.120 -0.015 0.000 0.272 29 V C 0.539 176.660 176.094 0.045 0.000 1.043 29 V CA -1.178 61.082 62.300 -0.067 0.000 0.915 29 V CB 1.306 33.044 31.823 -0.143 0.000 0.988 29 V HN 0.343 nan 8.190 nan 0.000 0.466 30 N N 4.159 122.881 118.700 0.037 0.000 2.518 30 N HA 0.389 5.120 4.740 -0.015 0.000 0.266 30 N C -0.715 174.846 175.510 0.085 0.000 1.196 30 N CA 0.049 53.118 53.050 0.031 0.000 0.947 30 N CB 0.767 39.242 38.487 -0.021 0.000 1.098 30 N HN 0.743 nan 8.380 nan 0.000 0.450 31 Y N -2.129 118.095 120.300 -0.127 0.000 2.609 31 Y HA 0.419 4.961 4.550 -0.013 0.000 0.336 31 Y C -0.566 175.248 175.900 -0.143 0.000 1.129 31 Y CA -1.288 56.703 58.100 -0.181 0.000 1.040 31 Y CB 0.846 39.219 38.460 -0.146 0.000 1.310 31 Y HN 0.396 nan 8.280 nan 0.000 0.460 32 E N 1.740 121.857 120.200 -0.138 0.000 2.194 32 E HA 0.131 4.472 4.350 -0.015 0.000 0.284 32 E C -1.362 175.281 176.600 0.072 0.000 1.035 32 E CA -0.476 55.885 56.400 -0.066 0.000 0.836 32 E CB 0.677 30.428 29.700 0.086 0.000 1.070 32 E HN 0.693 nan 8.360 nan 0.000 0.401 33 D N 4.524 124.922 120.400 -0.003 0.000 2.456 33 D HA 0.061 4.692 4.640 -0.015 0.000 0.219 33 D C -0.905 175.454 176.300 0.099 0.000 1.126 33 D CA -0.186 53.899 54.000 0.141 0.000 0.890 33 D CB 0.542 41.412 40.800 0.117 0.000 1.025 33 D HN 0.395 nan 8.370 nan 0.000 0.511 34 E N 3.509 123.778 120.200 0.115 0.000 2.115 34 E HA 0.282 4.623 4.350 -0.015 0.000 0.282 34 E C -0.519 176.126 176.600 0.074 0.000 0.987 34 E CA -0.719 55.732 56.400 0.086 0.000 0.797 34 E CB 0.601 30.357 29.700 0.093 0.000 1.086 34 E HN 0.301 nan 8.360 nan 0.000 0.397 35 R N 4.476 125.005 120.500 0.050 0.000 2.295 35 R HA 0.363 4.694 4.340 -0.015 0.000 0.324 35 R C -0.414 175.885 176.300 -0.001 0.000 0.968 35 R CA -0.744 55.368 56.100 0.019 0.000 0.837 35 R CB 1.057 31.368 30.300 0.019 0.000 1.133 35 R HN 0.484 nan 8.270 nan 0.000 0.450 36 I N 2.925 123.470 120.570 -0.043 0.000 2.331 36 I HA 0.103 4.264 4.170 -0.015 0.000 0.292 36 I C 0.910 177.043 176.117 0.027 0.000 0.998 36 I CA -0.329 60.981 61.300 0.017 0.000 1.267 36 I CB 1.199 39.213 38.000 0.024 0.000 1.386 36 I HN 0.670 nan 8.210 nan 0.000 0.476 37 S N 5.192 120.920 115.700 0.047 0.000 2.579 37 S HA 0.228 4.689 4.470 -0.015 0.000 0.275 37 S C 1.059 175.738 174.600 0.133 0.000 1.345 37 S CA -0.234 57.967 58.200 0.001 0.000 1.031 37 S CB 0.482 63.712 63.200 0.050 0.000 0.892 37 S HN 0.448 nan 8.310 nan 0.000 0.529 38 F N 1.405 121.458 119.950 0.171 0.000 2.216 38 F HA -0.154 4.364 4.527 -0.016 0.000 0.300 38 F C 2.880 178.788 175.800 0.180 0.000 1.085 38 F CA 1.011 59.088 58.000 0.128 0.000 1.326 38 F CB -0.172 38.811 39.000 -0.030 0.000 1.027 38 F HN 0.655 nan 8.300 nan 0.000 0.497 39 Q N -0.065 119.917 119.800 0.304 0.000 2.119 39 Q HA -0.178 4.153 4.340 -0.015 0.000 0.201 39 Q C 0.862 176.980 176.000 0.197 0.000 0.972 39 Q CA 1.479 57.406 55.803 0.207 0.000 0.847 39 Q CB -0.669 28.153 28.738 0.141 0.000 0.903 39 Q HN 0.343 nan 8.270 nan 0.000 0.433 40 D N 0.021 120.553 120.400 0.219 0.000 2.347 40 D HA -0.054 4.577 4.640 -0.015 0.000 0.213 40 D C 1.371 177.832 176.300 0.267 0.000 0.985 40 D CA 0.135 54.252 54.000 0.195 0.000 0.879 40 D CB -0.414 40.485 40.800 0.166 0.000 0.919 40 D HN 0.395 nan 8.370 nan 0.000 0.526 41 W N 1.958 123.359 121.300 0.168 0.000 2.335 41 W HA -0.136 4.513 4.660 -0.019 0.000 0.311 41 W C -1.226 175.372 176.519 0.132 0.000 1.213 41 W CA 0.801 58.270 57.345 0.206 0.000 1.274 41 W CB -0.929 28.763 29.460 0.387 0.000 1.148 41 W HN 0.031 nan 8.180 nan 0.000 0.498 42 P HA -0.249 nan 4.420 nan 0.000 0.216 42 P C 1.323 178.491 177.300 -0.221 0.000 1.150 42 P CA 3.064 66.032 63.100 -0.221 0.000 0.843 42 P CB -0.425 31.240 31.700 -0.059 0.000 0.787 43 K N -1.170 119.161 120.400 -0.114 0.000 2.186 43 K HA 0.006 4.317 4.320 -0.015 0.000 0.202 43 K C 1.759 178.287 176.600 -0.119 0.000 1.052 43 K CA 0.941 57.173 56.287 -0.092 0.000 0.965 43 K CB -0.541 31.944 32.500 -0.025 0.000 0.746 43 K HN -0.034 nan 8.250 nan 0.000 0.457 44 I N 2.565 123.068 120.570 -0.113 0.000 2.286 44 I HA -0.136 4.025 4.170 -0.015 0.000 0.245 44 I C 2.490 178.417 176.117 -0.317 0.000 1.104 44 I CA 1.177 62.428 61.300 -0.081 0.000 1.397 44 I CB -1.085 37.010 38.000 0.159 0.000 1.072 44 I HN 0.314 nan 8.210 nan 0.000 0.417 45 K N 1.391 121.288 120.400 -0.838 0.000 2.077 45 K HA -0.201 4.110 4.320 -0.015 0.000 0.213 45 K C -0.653 175.671 176.600 -0.460 0.000 1.051 45 K CA 2.207 57.818 56.287 -1.126 0.000 0.929 45 K CB -0.900 30.747 32.500 -1.422 0.000 0.715 45 K HN 0.197 nan 8.250 nan 0.000 0.451 46 P HA -0.079 nan 4.420 nan 0.000 0.226 46 P C 0.798 177.999 177.300 -0.166 0.000 1.153 46 P CA 1.400 64.380 63.100 -0.200 0.000 0.777 46 P CB -0.038 31.569 31.700 -0.156 0.000 0.794 47 T N -4.038 110.425 114.554 -0.151 0.000 3.113 47 T HA 0.080 4.421 4.350 -0.015 0.000 0.256 47 T C 0.806 175.381 174.700 -0.210 0.000 1.131 47 T CA 0.181 62.213 62.100 -0.113 0.000 1.074 47 T CB -0.500 68.357 68.868 -0.019 0.000 0.944 47 T HN -0.150 nan 8.240 nan 0.000 0.516 48 I N 2.947 123.383 120.570 -0.224 0.000 2.315 48 I HA 0.389 4.550 4.170 -0.015 0.000 0.291 48 I C -2.642 173.250 176.117 -0.376 0.000 1.006 48 I CA -3.366 57.739 61.300 -0.326 0.000 1.265 48 I CB 0.822 38.819 38.000 -0.006 0.000 1.387 48 I HN -0.055 nan 8.210 nan 0.000 0.475 49 P HA 0.186 nan 4.420 nan 0.000 0.266 49 P C 0.914 178.103 177.300 -0.185 0.000 1.215 49 P CA 0.573 63.425 63.100 -0.413 0.000 0.763 49 P CB 0.554 31.923 31.700 -0.551 0.000 0.806 50 G N 3.337 112.073 108.800 -0.107 0.000 2.195 50 G HA2 -0.186 3.765 3.960 -0.015 0.000 0.246 50 G HA3 -0.186 3.765 3.960 -0.015 0.000 0.246 50 G C 0.911 175.825 174.900 0.023 0.000 0.984 50 G CA 0.328 45.413 45.100 -0.026 0.000 0.633 50 G HN 0.976 nan 8.290 nan 0.000 0.525 51 G N -0.623 108.185 108.800 0.014 0.000 2.203 51 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.263 51 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.263 51 G C 0.293 175.397 174.900 0.339 0.000 1.012 51 G CA 1.606 46.760 45.100 0.091 0.000 0.749 51 G HN 1.176 nan 8.290 nan 0.000 0.512 52 R N -1.363 119.319 120.500 0.304 0.000 2.808 52 R HA 0.770 5.101 4.340 -0.015 0.000 0.272 52 R C -0.285 176.141 176.300 0.210 0.000 0.995 52 R CA -1.006 55.284 56.100 0.318 0.000 0.917 52 R CB 1.509 31.933 30.300 0.207 0.000 1.217 52 R HN 0.141 nan 8.270 nan 0.000 0.471 53 L N 1.838 123.111 121.223 0.083 0.000 2.322 53 L HA 0.596 4.927 4.340 -0.015 0.000 0.269 53 L C -2.090 174.944 176.870 0.274 0.000 1.012 53 L CA -2.339 52.541 54.840 0.068 0.000 0.815 53 L CB 1.739 43.597 42.059 -0.334 0.000 1.295 53 L HN 0.346 nan 8.230 nan 0.000 0.438 54 P HA 0.291 nan 4.420 nan 0.000 0.275 54 P C -1.297 176.087 177.300 0.140 0.000 1.228 54 P CA -0.287 62.923 63.100 0.184 0.000 0.786 54 P CB 1.359 33.039 31.700 -0.032 0.000 0.927 55 A N 2.161 125.082 122.820 0.169 0.000 2.414 55 A HA 0.620 4.931 4.320 -0.015 0.000 0.306 55 A C -1.098 176.614 177.584 0.213 0.000 1.054 55 A CA -0.671 51.511 52.037 0.242 0.000 0.724 55 A CB 1.555 20.774 19.000 0.366 0.000 1.267 55 A HN 0.306 nan 8.150 nan 0.000 0.418 56 V N 2.372 122.393 119.914 0.177 0.000 2.444 56 V HA 0.416 4.527 4.120 -0.015 0.000 0.294 56 V C -0.037 176.001 176.094 -0.093 0.000 1.022 56 V CA -0.575 61.747 62.300 0.037 0.000 0.850 56 V CB 1.605 33.423 31.823 -0.007 0.000 0.992 56 V HN 0.877 nan 8.190 nan 0.000 0.426 57 K N 5.699 125.919 120.400 -0.299 0.000 2.265 57 K HA 0.670 4.981 4.320 -0.015 0.000 0.267 57 K C -1.229 175.171 176.600 -0.333 0.000 0.994 57 K CA -0.508 55.374 56.287 -0.674 0.000 0.860 57 K CB 1.016 32.888 32.500 -1.046 0.000 1.099 57 K HN 0.636 nan 8.250 nan 0.000 0.448 58 I N 3.730 124.131 120.570 -0.282 0.000 2.389 58 I HA 0.206 4.367 4.170 -0.015 0.000 0.288 58 I C -0.613 175.457 176.117 -0.078 0.000 0.999 58 I CA -0.707 60.524 61.300 -0.116 0.000 1.129 58 I CB 2.150 40.117 38.000 -0.055 0.000 1.288 58 I HN 0.513 nan 8.210 nan 0.000 0.444 59 T N 3.711 118.260 114.554 -0.007 0.000 2.786 59 T HA 0.319 4.660 4.350 -0.015 0.000 0.283 59 T C -0.382 174.354 174.700 0.061 0.000 0.992 59 T CA -0.825 61.286 62.100 0.017 0.000 0.954 59 T CB 1.175 70.041 68.868 -0.004 0.000 0.934 59 T HN 0.612 nan 8.240 nan 0.000 0.440 60 D N 1.690 122.138 120.400 0.081 0.000 2.451 60 D HA 0.099 4.730 4.640 -0.015 0.000 0.259 60 D C 1.034 177.360 176.300 0.043 0.000 1.201 60 D CA -0.864 53.196 54.000 0.100 0.000 1.028 60 D CB 0.487 41.397 40.800 0.184 0.000 1.095 60 D HN 0.361 nan 8.370 nan 0.000 0.539 61 N N -1.016 117.702 118.700 0.030 0.000 2.515 61 N HA -0.123 4.608 4.740 -0.015 0.000 0.191 61 N C -0.222 175.095 175.510 -0.322 0.000 1.182 61 N CA 0.451 53.431 53.050 -0.117 0.000 0.879 61 N CB -0.528 37.882 38.487 -0.129 0.000 0.984 61 N HN 0.476 nan 8.380 nan 0.000 0.453 62 H N -1.412 117.612 119.070 -0.078 0.000 2.510 62 H HA 0.402 4.948 4.556 -0.016 0.000 0.266 62 H C 0.989 176.078 175.328 -0.397 0.000 1.146 62 H CA 0.165 56.097 56.048 -0.195 0.000 0.993 62 H CB 0.576 30.245 29.762 -0.155 0.000 1.727 62 H HN 0.292 nan 8.280 nan 0.000 0.590 63 G N 0.466 109.156 108.800 -0.182 0.000 2.184 63 G HA2 -0.330 3.621 3.960 -0.015 0.000 0.264 63 G HA3 -0.330 3.621 3.960 -0.015 0.000 0.264 63 G C -0.205 174.616 174.900 -0.133 0.000 0.975 63 G CA -0.047 44.960 45.100 -0.156 0.000 0.642 63 G HN 0.572 nan 8.290 nan 0.000 0.536 64 H N -0.374 118.728 119.070 0.052 0.000 2.848 64 H HA 0.443 5.003 4.556 0.007 0.000 0.317 64 H C 0.133 175.466 175.328 0.009 0.000 1.046 64 H CA -0.126 55.944 56.048 0.038 0.000 1.470 64 H CB 1.374 31.162 29.762 0.044 0.000 1.483 64 H HN 0.133 nan 8.280 nan 0.000 0.548 65 V N 4.587 124.573 119.914 0.120 0.000 2.347 65 V HA 0.165 4.276 4.120 -0.015 0.000 0.280 65 V C 0.065 176.166 176.094 0.012 0.000 1.021 65 V CA -0.754 61.552 62.300 0.010 0.000 0.847 65 V CB 1.079 32.898 31.823 -0.006 0.000 0.990 65 V HN 0.687 nan 8.190 nan 0.000 0.444 66 K N 4.795 125.156 120.400 -0.065 0.000 2.339 66 K HA 0.386 4.697 4.320 -0.015 0.000 0.264 66 K C -1.485 175.053 176.600 -0.104 0.000 0.986 66 K CA -0.525 55.746 56.287 -0.028 0.000 0.866 66 K CB 0.985 33.473 32.500 -0.020 0.000 1.103 66 K HN 0.601 nan 8.250 nan 0.000 0.441 67 W N 5.548 126.850 121.300 0.003 0.000 2.390 67 W HA 0.393 5.033 4.660 -0.034 0.000 0.312 67 W C -0.185 176.317 176.519 -0.029 0.000 1.123 67 W CA -0.677 56.669 57.345 0.001 0.000 1.202 67 W CB 1.333 30.802 29.460 0.014 0.000 1.251 67 W HN 0.281 nan 8.180 nan 0.000 0.511 68 M N 4.861 124.599 119.600 0.231 0.000 2.395 68 M HA 0.561 5.032 4.480 -0.015 0.000 0.307 68 M C -0.399 175.984 176.300 0.138 0.000 1.091 68 M CA -1.118 54.242 55.300 0.100 0.000 0.919 68 M CB 1.662 34.247 32.600 -0.026 0.000 1.662 68 M HN 0.239 nan 8.290 nan 0.000 0.440 69 V N -0.816 119.154 119.914 0.092 0.000 3.155 69 V HA 0.847 4.958 4.120 -0.015 0.000 0.313 69 V C -0.680 175.449 176.094 0.057 0.000 1.162 69 V CA -0.829 61.524 62.300 0.089 0.000 1.048 69 V CB 1.832 33.708 31.823 0.088 0.000 1.092 69 V HN 0.931 nan 8.190 nan 0.000 0.447 70 E N 0.721 120.959 120.200 0.065 0.000 6.582 70 E HA -0.144 4.197 4.350 -0.015 0.000 0.193 70 E C 0.849 177.477 176.600 0.047 0.000 1.234 70 E CA 0.791 57.227 56.400 0.060 0.000 1.476 70 E CB -1.169 28.563 29.700 0.054 0.000 0.955 70 E HN 1.671 nan 8.360 nan 0.000 0.300 71 S N 3.650 119.376 115.700 0.042 0.000 2.368 71 S HA -0.243 4.218 4.470 -0.015 0.000 0.226 71 S C 1.875 176.485 174.600 0.017 0.000 1.044 71 S CA 1.546 59.753 58.200 0.011 0.000 1.062 71 S CB -0.287 62.906 63.200 -0.011 0.000 0.931 71 S HN 0.550 nan 8.310 nan 0.000 0.440 72 L N 1.108 122.354 121.223 0.040 0.000 2.395 72 L HA 0.142 4.473 4.340 -0.015 0.000 0.218 72 L C 3.044 179.945 176.870 0.053 0.000 1.130 72 L CA 0.660 55.525 54.840 0.041 0.000 0.826 72 L CB -0.752 41.337 42.059 0.051 0.000 0.941 72 L HN 0.484 nan 8.230 nan 0.000 0.451 73 A N 0.782 123.635 122.820 0.056 0.000 1.873 73 A HA -0.151 4.160 4.320 -0.015 0.000 0.215 73 A C 2.175 179.805 177.584 0.076 0.000 1.186 73 A CA 1.295 53.371 52.037 0.065 0.000 0.616 73 A CB -0.456 18.573 19.000 0.048 0.000 0.823 73 A HN 0.299 nan 8.150 nan 0.000 0.442 74 I N -0.133 120.466 120.570 0.048 0.000 2.142 74 I HA -0.282 3.879 4.170 -0.015 0.000 0.240 74 I C 3.010 179.184 176.117 0.094 0.000 1.078 74 I CA 1.135 62.466 61.300 0.051 0.000 1.343 74 I CB -0.452 37.553 38.000 0.008 0.000 1.046 74 I HN 0.344 nan 8.210 nan 0.000 0.405 75 A N 0.845 123.690 122.820 0.042 0.000 1.883 75 A HA -0.243 4.068 4.320 -0.015 0.000 0.217 75 A C 2.415 180.032 177.584 0.054 0.000 1.186 75 A CA 1.788 53.837 52.037 0.021 0.000 0.624 75 A CB -0.674 18.320 19.000 -0.010 0.000 0.822 75 A HN 0.319 nan 8.150 nan 0.000 0.444 76 R N -2.327 118.219 120.500 0.078 0.000 2.081 76 R HA -0.157 4.174 4.340 -0.015 0.000 0.235 76 R C 2.179 178.543 176.300 0.107 0.000 1.131 76 R CA 1.727 57.881 56.100 0.091 0.000 0.960 76 R CB -0.553 29.810 30.300 0.106 0.000 0.856 76 R HN 0.732 nan 8.270 nan 0.000 0.436 77 Y N 1.005 121.311 120.300 0.010 0.000 2.097 77 Y HA -0.304 4.246 4.550 -0.001 0.000 0.282 77 Y C 2.240 178.134 175.900 -0.009 0.000 1.152 77 Y CA 1.704 59.802 58.100 -0.003 0.000 1.136 77 Y CB -0.019 38.439 38.460 -0.002 0.000 0.975 77 Y HN -0.066 nan 8.280 nan 0.000 0.498 78 M N 0.107 119.762 119.600 0.091 0.000 2.132 78 M HA -0.142 4.329 4.480 -0.015 0.000 0.263 78 M C 2.529 178.850 176.300 0.035 0.000 1.065 78 M CA 1.602 56.926 55.300 0.040 0.000 1.122 78 M CB -1.890 30.764 32.600 0.090 0.000 1.365 78 M HN 0.491 nan 8.290 nan 0.000 0.411 79 A N 0.433 123.261 122.820 0.013 0.000 1.908 79 A HA -0.225 4.086 4.320 -0.015 0.000 0.218 79 A C 2.360 179.920 177.584 -0.041 0.000 1.181 79 A CA 2.181 54.222 52.037 0.007 0.000 0.627 79 A CB -0.741 18.268 19.000 0.015 0.000 0.818 79 A HN 0.518 nan 8.150 nan 0.000 0.445 80 K N -0.085 120.260 120.400 -0.091 0.000 2.057 80 K HA -0.170 4.141 4.320 -0.015 0.000 0.207 80 K C 1.972 178.366 176.600 -0.342 0.000 1.049 80 K CA 1.631 57.819 56.287 -0.164 0.000 0.931 80 K CB -0.207 32.209 32.500 -0.140 0.000 0.714 80 K HN 0.435 nan 8.250 nan 0.000 0.440 81 K N -0.421 119.721 120.400 -0.429 0.000 2.160 81 K HA -0.155 4.156 4.320 -0.015 0.000 0.206 81 K C 1.174 177.293 176.600 -0.801 0.000 1.047 81 K CA 1.151 57.068 56.287 -0.616 0.000 0.930 81 K CB -0.137 31.962 32.500 -0.668 0.000 0.720 81 K HN 0.423 nan 8.250 nan 0.000 0.450 82 H N -0.483 118.362 119.070 -0.374 0.000 2.486 82 H HA 0.105 4.652 4.556 -0.015 0.000 0.284 82 H C -0.650 174.591 175.328 -0.146 0.000 1.103 82 H CA -0.091 55.807 56.048 -0.249 0.000 1.089 82 H CB 0.139 29.834 29.762 -0.112 0.000 1.603 82 H HN 0.344 nan 8.280 nan 0.000 0.557 83 H N -0.310 118.766 119.070 0.011 0.000 2.770 83 H HA -0.148 4.402 4.556 -0.010 0.000 0.309 83 H C 0.568 175.913 175.328 0.027 0.000 1.206 83 H CA 0.768 56.820 56.048 0.007 0.000 1.147 83 H CB -1.883 27.878 29.762 -0.000 0.000 1.422 83 H HN 0.396 nan 8.280 nan 0.000 0.420 84 M N -0.187 119.459 119.600 0.077 0.000 2.589 84 M HA 0.220 4.691 4.480 -0.015 0.000 0.344 84 M C 0.606 176.943 176.300 0.062 0.000 1.168 84 M CA 0.061 55.400 55.300 0.065 0.000 0.956 84 M CB 0.571 33.195 32.600 0.041 0.000 1.370 84 M HN 0.194 nan 8.290 nan 0.000 0.518 85 M N 0.407 120.056 119.600 0.083 0.000 2.416 85 M HA 0.409 4.880 4.480 -0.015 0.000 0.337 85 M C 0.378 176.789 176.300 0.185 0.000 1.074 85 M CA 0.031 55.411 55.300 0.133 0.000 0.968 85 M CB 0.407 33.102 32.600 0.158 0.000 1.472 85 M HN 0.334 nan 8.290 nan 0.000 0.539 86 G N -0.502 108.376 108.800 0.129 0.000 2.697 86 G HA2 0.018 3.969 3.960 -0.015 0.000 0.686 86 G HA3 0.018 3.969 3.960 -0.015 0.000 0.686 86 G C 0.369 175.332 174.900 0.105 0.000 1.179 86 G CA -0.505 44.671 45.100 0.127 0.000 0.765 86 G HN 0.376 nan 8.290 nan 0.000 0.649 87 G N -0.567 108.282 108.800 0.081 0.000 2.887 87 G HA2 0.564 4.516 3.960 -0.015 0.000 0.211 87 G HA3 0.564 4.516 3.960 -0.015 0.000 0.211 87 G C 0.884 175.812 174.900 0.047 0.000 1.152 87 G CA 1.915 47.048 45.100 0.056 0.000 0.769 87 G HN 1.941 nan 8.290 nan 0.000 0.541 88 T N -3.776 110.819 114.554 0.067 0.000 2.865 88 T HA 0.433 4.774 4.350 -0.015 0.000 0.294 88 T C 0.547 175.313 174.700 0.110 0.000 1.119 88 T CA -0.495 61.644 62.100 0.065 0.000 1.007 88 T CB 2.252 71.156 68.868 0.060 0.000 1.225 88 T HN -0.004 nan 8.240 nan 0.000 0.515 89 E N 0.017 120.277 120.200 0.100 0.000 2.153 89 E HA -0.144 4.197 4.350 -0.015 0.000 0.194 89 E C 1.724 178.465 176.600 0.235 0.000 0.988 89 E CA 1.247 57.743 56.400 0.161 0.000 0.811 89 E CB 0.003 29.762 29.700 0.098 0.000 0.746 89 E HN 0.797 nan 8.360 nan 0.000 0.466 90 E N 1.632 121.933 120.200 0.169 0.000 2.047 90 E HA -0.191 4.150 4.350 -0.015 0.000 0.191 90 E C 1.698 178.415 176.600 0.196 0.000 0.987 90 E CA 1.363 57.875 56.400 0.187 0.000 0.799 90 E CB 0.036 29.809 29.700 0.123 0.000 0.752 90 E HN 0.236 nan 8.360 nan 0.000 0.449 91 E N -0.858 119.430 120.200 0.147 0.000 2.077 91 E HA -0.214 4.127 4.350 -0.015 0.000 0.193 91 E C 1.900 178.576 176.600 0.127 0.000 0.989 91 E CA 1.124 57.589 56.400 0.109 0.000 0.800 91 E CB -0.370 29.386 29.700 0.093 0.000 0.746 91 E HN 0.373 nan 8.360 nan 0.000 0.452 92 Y N 0.839 121.174 120.300 0.058 0.000 2.097 92 Y HA -0.366 4.175 4.550 -0.015 0.000 0.282 92 Y C 2.170 178.111 175.900 0.067 0.000 1.152 92 Y CA 2.059 60.192 58.100 0.054 0.000 1.136 92 Y CB -0.810 37.687 38.460 0.062 0.000 0.975 92 Y HN 0.141 nan 8.280 nan 0.000 0.498 93 Y N 1.039 121.286 120.300 -0.089 0.000 2.114 93 Y HA -0.349 4.192 4.550 -0.016 0.000 0.282 93 Y C 2.246 178.062 175.900 -0.141 0.000 1.165 93 Y CA 2.174 60.178 58.100 -0.160 0.000 1.148 93 Y CB -0.615 37.825 38.460 -0.033 0.000 0.972 93 Y HN 0.171 nan 8.280 nan 0.000 0.504 94 N N 0.042 118.507 118.700 -0.392 0.000 2.244 94 N HA -0.151 4.580 4.740 -0.015 0.000 0.183 94 N C 1.897 177.216 175.510 -0.319 0.000 1.016 94 N CA 1.426 54.206 53.050 -0.450 0.000 0.866 94 N CB -0.362 38.014 38.487 -0.184 0.000 0.980 94 N HN 0.325 nan 8.380 nan 0.000 0.430 95 V N 2.057 121.841 119.914 -0.217 0.000 2.261 95 V HA -0.170 3.941 4.120 -0.015 0.000 0.246 95 V C 2.250 178.210 176.094 -0.223 0.000 1.047 95 V CA 1.511 63.713 62.300 -0.163 0.000 1.015 95 V CB -0.326 31.452 31.823 -0.075 0.000 0.642 95 V HN 0.228 nan 8.190 nan 0.000 0.446 96 E N 0.024 120.030 120.200 -0.324 0.000 2.153 96 E HA -0.246 4.095 4.350 -0.015 0.000 0.194 96 E C 2.176 178.616 176.600 -0.266 0.000 0.988 96 E CA 1.293 57.510 56.400 -0.305 0.000 0.811 96 E CB -0.233 29.218 29.700 -0.416 0.000 0.746 96 E HN 0.612 nan 8.360 nan 0.000 0.466 97 K N 0.501 120.665 120.400 -0.395 0.000 2.026 97 K HA -0.156 4.155 4.320 -0.015 0.000 0.208 97 K C 2.096 178.560 176.600 -0.225 0.000 1.048 97 K CA 0.827 56.901 56.287 -0.356 0.000 0.929 97 K CB -0.083 32.052 32.500 -0.608 0.000 0.713 97 K HN -0.009 nan 8.250 nan 0.000 0.439 98 L N 1.563 122.653 121.223 -0.223 0.000 2.093 98 L HA -0.033 4.298 4.340 -0.015 0.000 0.208 98 L C 1.949 178.740 176.870 -0.132 0.000 1.085 98 L CA 1.406 56.146 54.840 -0.167 0.000 0.755 98 L CB -0.442 41.516 42.059 -0.170 0.000 0.904 98 L HN 0.278 nan 8.230 nan 0.000 0.435 99 I N -0.961 119.535 120.570 -0.123 0.000 2.179 99 I HA -0.234 3.927 4.170 -0.015 0.000 0.242 99 I C 2.465 178.542 176.117 -0.066 0.000 1.088 99 I CA 1.320 62.570 61.300 -0.084 0.000 1.357 99 I CB -1.040 36.917 38.000 -0.071 0.000 1.051 99 I HN 0.348 nan 8.210 nan 0.000 0.409 100 G N 0.103 108.854 108.800 -0.080 0.000 2.418 100 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.217 100 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.217 100 G C 1.585 176.452 174.900 -0.055 0.000 1.158 100 G CA 0.515 45.578 45.100 -0.061 0.000 0.771 100 G HN 0.418 nan 8.290 nan 0.000 0.545 101 Q N 0.134 119.891 119.800 -0.071 0.000 2.079 101 Q HA 0.084 4.415 4.340 -0.015 0.000 0.200 101 Q C 2.992 178.955 176.000 -0.061 0.000 0.974 101 Q CA 1.170 56.934 55.803 -0.065 0.000 0.840 101 Q CB -0.230 28.460 28.738 -0.079 0.000 0.898 101 Q HN 0.475 nan 8.270 nan 0.000 0.430 102 A N 1.140 123.918 122.820 -0.070 0.000 1.930 102 A HA -0.178 4.133 4.320 -0.015 0.000 0.217 102 A C 1.922 179.488 177.584 -0.031 0.000 1.175 102 A CA 1.123 53.119 52.037 -0.068 0.000 0.627 102 A CB -0.231 18.720 19.000 -0.082 0.000 0.815 102 A HN 0.172 nan 8.150 nan 0.000 0.443 103 E N 0.229 120.431 120.200 0.003 0.000 2.150 103 E HA -0.168 4.173 4.350 -0.015 0.000 0.193 103 E C 1.344 178.035 176.600 0.151 0.000 0.985 103 E CA 1.136 57.591 56.400 0.091 0.000 0.814 103 E CB -0.318 29.438 29.700 0.094 0.000 0.752 103 E HN 0.533 nan 8.360 nan 0.000 0.466 104 D N 0.551 120.973 120.400 0.036 0.000 2.097 104 D HA -0.145 4.486 4.640 -0.015 0.000 0.195 104 D C 1.956 178.278 176.300 0.036 0.000 0.989 104 D CA 0.492 54.505 54.000 0.021 0.000 0.827 104 D CB -0.195 40.595 40.800 -0.016 0.000 0.966 104 D HN 0.077 nan 8.370 nan 0.000 0.456 105 L N 1.013 122.232 121.223 -0.006 0.000 2.046 105 L HA -0.145 4.186 4.340 -0.015 0.000 0.208 105 L C 2.056 178.896 176.870 -0.050 0.000 1.077 105 L CA 1.765 56.584 54.840 -0.034 0.000 0.747 105 L CB -0.704 41.314 42.059 -0.068 0.000 0.896 105 L HN -0.099 nan 8.230 nan 0.000 0.432 106 E N -1.003 119.146 120.200 -0.084 0.000 2.085 106 E HA -0.264 4.077 4.350 -0.015 0.000 0.194 106 E C 2.097 178.373 176.600 -0.540 0.000 0.994 106 E CA 1.731 57.962 56.400 -0.281 0.000 0.801 106 E CB -0.176 29.342 29.700 -0.304 0.000 0.743 106 E HN 0.682 nan 8.360 nan 0.000 0.453 107 H N -0.182 118.718 119.070 -0.283 0.000 2.462 107 H HA 0.038 4.585 4.556 -0.016 0.000 0.292 107 H C 1.698 177.004 175.328 -0.037 0.000 1.049 107 H CA 1.257 57.231 56.048 -0.123 0.000 1.334 107 H CB 0.209 29.985 29.762 0.024 0.000 1.404 107 H HN 0.135 nan 8.280 nan 0.000 0.544 108 E N 0.139 120.366 120.200 0.045 0.000 2.051 108 E HA -0.210 4.131 4.350 -0.015 0.000 0.192 108 E C 1.985 178.587 176.600 0.004 0.000 0.991 108 E CA 1.005 57.418 56.400 0.022 0.000 0.799 108 E CB -0.682 29.020 29.700 0.003 0.000 0.748 108 E HN 0.628 nan 8.360 nan 0.000 0.449 109 Y N 0.533 120.743 120.300 -0.149 0.000 2.224 109 Y HA -0.251 4.289 4.550 -0.016 0.000 0.289 109 Y C 2.103 177.964 175.900 -0.065 0.000 1.146 109 Y CA 1.528 59.539 58.100 -0.149 0.000 1.182 109 Y CB -0.670 37.666 38.460 -0.207 0.000 0.983 109 Y HN 0.081 nan 8.280 nan 0.000 0.524 110 Y N 0.752 120.887 120.300 -0.276 0.000 2.256 110 Y HA -0.268 4.272 4.550 -0.016 0.000 0.288 110 Y C 2.253 177.975 175.900 -0.296 0.000 1.155 110 Y CA 1.030 58.912 58.100 -0.362 0.000 1.203 110 Y CB -0.168 38.163 38.460 -0.214 0.000 0.980 110 Y HN 0.138 nan 8.280 nan 0.000 0.530 111 K N -0.277 120.102 120.400 -0.034 0.000 2.360 111 K HA -0.145 4.166 4.320 -0.015 0.000 0.201 111 K C 1.927 178.458 176.600 -0.114 0.000 1.046 111 K CA 1.665 57.918 56.287 -0.056 0.000 0.940 111 K CB -0.323 32.161 32.500 -0.027 0.000 0.748 111 K HN 0.374 nan 8.250 nan 0.000 0.465 112 T N -1.326 113.113 114.554 -0.192 0.000 3.081 112 T HA 0.114 4.455 4.350 -0.015 0.000 0.255 112 T C 0.744 175.319 174.700 -0.208 0.000 1.113 112 T CA -0.059 61.928 62.100 -0.190 0.000 1.082 112 T CB -0.109 68.636 68.868 -0.205 0.000 0.939 112 T HN -0.058 nan 8.240 nan 0.000 0.506 113 L N 0.867 121.936 121.223 -0.256 0.000 2.399 113 L HA 0.471 4.802 4.340 -0.015 0.000 0.266 113 L C 0.800 177.549 176.870 -0.202 0.000 1.114 113 L CA -0.858 53.830 54.840 -0.254 0.000 0.804 113 L CB 0.416 42.284 42.059 -0.318 0.000 1.146 113 L HN 0.194 nan 8.230 nan 0.000 0.451 114 M N -0.680 118.798 119.600 -0.204 0.000 2.762 114 M HA -0.198 4.273 4.480 -0.015 0.000 0.190 114 M C -0.731 175.487 176.300 -0.138 0.000 0.586 114 M CA 1.092 56.280 55.300 -0.186 0.000 0.620 114 M CB -1.484 30.986 32.600 -0.216 0.000 2.269 114 M HN 0.432 nan 8.290 nan 0.000 0.563 115 K N 0.410 120.737 120.400 -0.121 0.000 2.221 115 K HA 0.621 4.932 4.320 -0.015 0.000 0.258 115 K C -2.239 174.316 176.600 -0.075 0.000 0.944 115 K CA -1.764 54.468 56.287 -0.092 0.000 0.823 115 K CB 0.961 33.409 32.500 -0.086 0.000 1.113 115 K HN -0.177 nan 8.250 nan 0.000 0.431 116 P HA -0.068 nan 4.420 nan 0.000 0.264 116 P C -0.062 177.213 177.300 -0.041 0.000 1.173 116 P CA 0.285 63.356 63.100 -0.048 0.000 0.761 116 P CB 0.425 32.101 31.700 -0.041 0.000 0.794 117 E N 1.631 121.811 120.200 -0.033 0.000 2.413 117 E HA -0.134 4.207 4.350 -0.015 0.000 0.204 117 E C 0.667 177.256 176.600 -0.018 0.000 1.275 117 E CA 0.599 56.984 56.400 -0.025 0.000 1.090 117 E CB -0.601 29.091 29.700 -0.013 0.000 1.145 117 E HN 0.565 nan 8.360 nan 0.000 0.472 118 E N -2.846 117.341 120.200 -0.022 0.000 2.197 118 E HA -0.061 4.280 4.350 -0.015 0.000 0.113 118 E C 0.683 177.274 176.600 -0.015 0.000 0.767 118 E CA 0.298 56.689 56.400 -0.015 0.000 1.376 118 E CB -0.513 29.182 29.700 -0.009 0.000 1.664 118 E HN -0.006 nan 8.360 nan 0.000 0.514 119 E N 2.093 122.281 120.200 -0.019 0.000 3.995 119 E HA -0.417 3.924 4.350 -0.015 0.000 0.245 119 E C 1.326 177.906 176.600 -0.033 0.000 1.300 119 E CA 3.048 59.431 56.400 -0.028 0.000 2.077 119 E CB -0.989 28.691 29.700 -0.034 0.000 1.830 119 E HN 0.321 nan 8.360 nan 0.000 0.271 120 K N -0.568 119.810 120.400 -0.036 0.000 2.057 120 K HA -0.185 4.126 4.320 -0.015 0.000 0.207 120 K C 2.131 178.713 176.600 -0.030 0.000 1.049 120 K CA 1.746 58.008 56.287 -0.043 0.000 0.931 120 K CB -0.092 32.383 32.500 -0.042 0.000 0.714 120 K HN 0.279 nan 8.250 nan 0.000 0.440 121 Q N 0.318 120.107 119.800 -0.017 0.000 2.172 121 Q HA -0.087 4.244 4.340 -0.015 0.000 0.200 121 Q C 1.799 177.796 176.000 -0.006 0.000 0.964 121 Q CA 0.917 56.716 55.803 -0.007 0.000 0.855 121 Q CB 0.083 28.821 28.738 0.000 0.000 0.918 121 Q HN 0.253 nan 8.270 nan 0.000 0.444 122 K N 0.546 120.941 120.400 -0.009 0.000 2.155 122 K HA 0.012 4.323 4.320 -0.015 0.000 0.203 122 K C 2.110 178.703 176.600 -0.011 0.000 1.052 122 K CA 0.480 56.763 56.287 -0.007 0.000 0.948 122 K CB 0.013 32.509 32.500 -0.007 0.000 0.728 122 K HN 0.187 nan 8.250 nan 0.000 0.448 123 I N 1.467 122.025 120.570 -0.021 0.000 2.202 123 I HA -0.187 3.974 4.170 -0.015 0.000 0.242 123 I C 2.495 178.594 176.117 -0.030 0.000 1.091 123 I CA 0.978 62.262 61.300 -0.027 0.000 1.368 123 I CB -0.899 37.076 38.000 -0.042 0.000 1.058 123 I HN 0.020 nan 8.210 nan 0.000 0.410 124 I N 0.964 121.515 120.570 -0.032 0.000 2.113 124 I HA -0.370 3.791 4.170 -0.015 0.000 0.242 124 I C 2.608 178.707 176.117 -0.031 0.000 1.064 124 I CA 1.731 63.009 61.300 -0.036 0.000 1.320 124 I CB -0.365 37.622 38.000 -0.021 0.000 1.028 124 I HN 0.217 nan 8.210 nan 0.000 0.406 125 K N 0.200 120.595 120.400 -0.007 0.000 2.097 125 K HA -0.234 4.077 4.320 -0.015 0.000 0.206 125 K C 2.103 178.710 176.600 0.013 0.000 1.049 125 K CA 1.412 57.706 56.287 0.012 0.000 0.933 125 K CB -0.139 32.373 32.500 0.021 0.000 0.717 125 K HN 0.317 nan 8.250 nan 0.000 0.442 126 E N 1.153 121.354 120.200 0.002 0.000 2.038 126 E HA -0.221 4.120 4.350 -0.015 0.000 0.195 126 E C 2.008 178.610 176.600 0.003 0.000 1.000 126 E CA 1.723 58.127 56.400 0.005 0.000 0.803 126 E CB -0.104 29.596 29.700 -0.001 0.000 0.750 126 E HN 0.438 nan 8.360 nan 0.000 0.448 127 I N -1.536 119.023 120.570 -0.018 0.000 2.406 127 I HA -0.136 4.025 4.170 -0.015 0.000 0.249 127 I C 2.254 178.340 176.117 -0.053 0.000 1.122 127 I CA 0.808 62.089 61.300 -0.031 0.000 1.431 127 I CB -0.316 37.658 38.000 -0.044 0.000 1.087 127 I HN 0.039 nan 8.210 nan 0.000 0.424 128 L N 1.183 122.351 121.223 -0.091 0.000 2.291 128 L HA -0.063 4.268 4.340 -0.015 0.000 0.214 128 L C 1.629 178.575 176.870 0.128 0.000 1.120 128 L CA 1.455 56.207 54.840 -0.146 0.000 0.799 128 L CB -0.748 41.167 42.059 -0.240 0.000 0.925 128 L HN 0.374 nan 8.230 nan 0.000 0.446 129 N N -0.866 117.894 118.700 0.099 0.000 2.373 129 N HA 0.012 4.743 4.740 -0.015 0.000 0.181 129 N C 1.266 176.834 175.510 0.097 0.000 1.082 129 N CA 0.523 53.646 53.050 0.122 0.000 0.885 129 N CB 0.463 39.002 38.487 0.086 0.000 0.977 129 N HN 0.254 nan 8.380 nan 0.000 0.462 130 G N 0.501 109.344 108.800 0.071 0.000 2.727 130 G HA2 0.078 4.029 3.960 -0.015 0.000 0.212 130 G HA3 0.078 4.029 3.960 -0.015 0.000 0.212 130 G C 0.835 175.769 174.900 0.057 0.000 2.076 130 G CA -0.092 45.041 45.100 0.055 0.000 0.744 130 G HN -0.057 nan 8.290 nan 0.000 0.775 131 K N -0.135 120.285 120.400 0.032 0.000 2.228 131 K HA 0.111 4.422 4.320 -0.015 0.000 0.202 131 K C 2.539 179.153 176.600 0.022 0.000 1.051 131 K CA 0.435 56.737 56.287 0.026 0.000 0.960 131 K CB -0.066 32.441 32.500 0.013 0.000 0.743 131 K HN 0.141 nan 8.250 nan 0.000 0.458 132 V N 2.214 122.132 119.914 0.006 0.000 2.233 132 V HA -0.218 3.893 4.120 -0.015 0.000 0.247 132 V C -1.009 175.128 176.094 0.073 0.000 1.050 132 V CA 1.970 64.257 62.300 -0.022 0.000 1.010 132 V CB -1.200 30.521 31.823 -0.169 0.000 0.637 132 V HN 0.266 nan 8.190 nan 0.000 0.444 133 P HA -0.087 nan 4.420 nan 0.000 0.217 133 P C 1.924 179.329 177.300 0.175 0.000 1.150 133 P CA 1.299 64.585 63.100 0.310 0.000 0.832 133 P CB -0.130 31.798 31.700 0.381 0.000 0.787 134 V N 0.368 120.351 119.914 0.115 0.000 2.282 134 V HA -0.242 3.869 4.120 -0.015 0.000 0.249 134 V C 2.769 178.885 176.094 0.037 0.000 1.057 134 V CA 1.811 64.154 62.300 0.072 0.000 1.032 134 V CB -1.268 30.585 31.823 0.051 0.000 0.645 134 V HN 0.029 nan 8.190 nan 0.000 0.447 135 L N -1.135 120.092 121.223 0.007 0.000 2.109 135 L HA -0.097 4.234 4.340 -0.015 0.000 0.207 135 L C 2.356 179.180 176.870 -0.077 0.000 1.086 135 L CA 1.096 55.917 54.840 -0.031 0.000 0.760 135 L CB -0.447 41.588 42.059 -0.040 0.000 0.910 135 L HN 0.281 nan 8.230 nan 0.000 0.437 136 L N -0.212 120.928 121.223 -0.138 0.000 2.046 136 L HA -0.256 4.075 4.340 -0.015 0.000 0.208 136 L C 2.232 178.997 176.870 -0.175 0.000 1.077 136 L CA 1.461 56.103 54.840 -0.331 0.000 0.747 136 L CB -0.521 41.034 42.059 -0.840 0.000 0.896 136 L HN 0.308 nan 8.230 nan 0.000 0.432 137 D N 0.403 120.820 120.400 0.028 0.000 2.117 137 D HA -0.175 4.456 4.640 -0.015 0.000 0.198 137 D C 2.180 178.513 176.300 0.056 0.000 0.982 137 D CA 1.172 55.257 54.000 0.142 0.000 0.828 137 D CB 0.013 40.916 40.800 0.173 0.000 0.967 137 D HN 0.217 nan 8.370 nan 0.000 0.464 138 I N 0.149 120.731 120.570 0.020 0.000 2.208 138 I HA -0.258 3.903 4.170 -0.015 0.000 0.245 138 I C 2.288 178.388 176.117 -0.028 0.000 1.097 138 I CA 0.831 62.130 61.300 -0.002 0.000 1.363 138 I CB -0.157 37.838 38.000 -0.009 0.000 1.051 138 I HN 0.133 nan 8.210 nan 0.000 0.413 139 I N -0.394 120.143 120.570 -0.056 0.000 2.286 139 I HA -0.336 3.825 4.170 -0.015 0.000 0.248 139 I C 2.561 178.640 176.117 -0.064 0.000 1.115 139 I CA 1.075 62.323 61.300 -0.086 0.000 1.392 139 I CB -0.337 37.586 38.000 -0.128 0.000 1.065 139 I HN 0.358 nan 8.210 nan 0.000 0.418 140 C N 0.393 119.683 119.300 -0.018 0.000 2.425 140 C HA -0.114 4.337 4.460 -0.015 0.000 0.277 140 C C 2.725 177.727 174.990 0.020 0.000 1.280 140 C CA 0.629 59.664 59.018 0.029 0.000 1.744 140 C CB -0.904 26.905 27.740 0.115 0.000 1.989 140 C HN 0.472 nan 8.230 nan 0.000 0.491 141 E N 0.761 120.971 120.200 0.016 0.000 2.072 141 E HA -0.115 4.226 4.350 -0.015 0.000 0.191 141 E C 2.354 178.950 176.600 -0.006 0.000 0.985 141 E CA 1.081 57.488 56.400 0.012 0.000 0.801 141 E CB -0.544 29.166 29.700 0.016 0.000 0.750 141 E HN 0.554 nan 8.360 nan 0.000 0.452 142 S N 1.168 116.850 115.700 -0.030 0.000 2.359 142 S HA -0.127 4.334 4.470 -0.015 0.000 0.224 142 S C 2.161 176.729 174.600 -0.053 0.000 1.035 142 S CA 0.916 59.082 58.200 -0.057 0.000 1.018 142 S CB -0.272 62.870 63.200 -0.096 0.000 0.876 142 S HN 0.185 nan 8.310 nan 0.000 0.448 143 L N 1.071 122.263 121.223 -0.052 0.000 2.046 143 L HA -0.115 4.216 4.340 -0.015 0.000 0.208 143 L C 2.526 179.398 176.870 0.002 0.000 1.077 143 L CA 1.281 56.100 54.840 -0.035 0.000 0.747 143 L CB -0.455 41.581 42.059 -0.037 0.000 0.896 143 L HN 0.252 nan 8.230 nan 0.000 0.432 144 K N 0.345 120.750 120.400 0.010 0.000 2.160 144 K HA -0.190 4.121 4.320 -0.015 0.000 0.206 144 K C 1.861 178.471 176.600 0.017 0.000 1.047 144 K CA 1.412 57.711 56.287 0.020 0.000 0.930 144 K CB -0.057 32.457 32.500 0.023 0.000 0.720 144 K HN 0.319 nan 8.250 nan 0.000 0.450 145 A N 0.275 123.101 122.820 0.009 0.000 2.251 145 A HA 0.051 4.362 4.320 -0.015 0.000 0.209 145 A C 0.825 178.417 177.584 0.013 0.000 1.187 145 A CA 0.107 52.152 52.037 0.013 0.000 0.823 145 A CB -0.040 18.967 19.000 0.013 0.000 0.846 145 A HN 0.257 nan 8.150 nan 0.000 0.486 146 S N 0.192 115.898 115.700 0.010 0.000 2.562 146 S HA 0.189 4.650 4.470 -0.015 0.000 0.281 146 S C 1.620 176.233 174.600 0.021 0.000 1.333 146 S CA 0.454 58.662 58.200 0.014 0.000 1.052 146 S CB 0.622 63.834 63.200 0.020 0.000 0.884 146 S HN 0.654 nan 8.310 nan 0.000 0.506 147 T N 2.041 116.608 114.554 0.023 0.000 3.085 147 T HA 0.305 4.646 4.350 -0.015 0.000 0.263 147 T C 0.881 175.594 174.700 0.022 0.000 1.127 147 T CA 0.417 62.530 62.100 0.023 0.000 1.103 147 T CB -0.213 68.669 68.868 0.023 0.000 0.921 147 T HN 0.667 nan 8.240 nan 0.000 0.510 148 G N 0.187 109.002 108.800 0.025 0.000 3.251 148 G HA2 0.542 4.493 3.960 -0.015 0.000 0.248 148 G HA3 0.542 4.493 3.960 -0.015 0.000 0.248 148 G C -0.037 174.882 174.900 0.032 0.000 1.320 148 G CA -0.826 44.289 45.100 0.026 0.000 0.982 148 G HN -0.050 nan 8.290 nan 0.000 0.575 149 K N -1.171 119.246 120.400 0.028 0.000 2.366 149 K HA 0.306 4.617 4.320 -0.015 0.000 0.198 149 K C 1.056 177.685 176.600 0.047 0.000 1.044 149 K CA 0.384 56.688 56.287 0.029 0.000 0.973 149 K CB -0.227 32.280 32.500 0.012 0.000 0.767 149 K HN 0.278 nan 8.250 nan 0.000 0.475 150 L N -1.948 119.311 121.223 0.060 0.000 2.491 150 L HA 0.368 4.699 4.340 -0.015 0.000 0.264 150 L C 1.501 178.461 176.870 0.150 0.000 1.053 150 L CA -0.495 54.412 54.840 0.113 0.000 0.858 150 L CB 0.493 42.591 42.059 0.065 0.000 1.519 150 L HN -0.104 nan 8.230 nan 0.000 0.508 151 A N 0.169 123.100 122.820 0.185 0.000 1.892 151 A HA -0.019 4.292 4.320 -0.015 0.000 0.218 151 A C 0.674 178.262 177.584 0.008 0.000 1.188 151 A CA 1.426 53.487 52.037 0.040 0.000 0.631 151 A CB -0.294 18.689 19.000 -0.029 0.000 0.822 151 A HN 0.315 nan 8.150 nan 0.000 0.447 152 V N -1.308 118.620 119.914 0.023 0.000 2.462 152 V HA 0.604 4.715 4.120 -0.015 0.000 0.288 152 V C 0.669 176.780 176.094 0.028 0.000 1.020 152 V CA -0.380 61.927 62.300 0.012 0.000 0.857 152 V CB 0.068 31.890 31.823 -0.001 0.000 1.013 152 V HN 1.403 nan 8.190 nan 0.000 0.431 153 G N 4.849 113.665 108.800 0.028 0.000 2.547 153 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.271 153 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.271 153 G C 0.169 175.086 174.900 0.028 0.000 1.209 153 G CA 0.896 46.013 45.100 0.028 0.000 0.959 153 G HN 0.669 nan 8.290 nan 0.000 0.563 154 D N 0.380 120.794 120.400 0.023 0.000 2.454 154 D HA 0.234 4.865 4.640 -0.015 0.000 0.219 154 D C 1.053 177.362 176.300 0.016 0.000 1.081 154 D CA 0.537 54.548 54.000 0.018 0.000 0.867 154 D CB 0.287 41.095 40.800 0.013 0.000 1.054 154 D HN 0.446 nan 8.370 nan 0.000 0.500 155 K N 0.397 120.810 120.400 0.021 0.000 2.123 155 K HA 0.465 4.776 4.320 -0.015 0.000 0.248 155 K C -0.415 176.201 176.600 0.026 0.000 0.969 155 K CA -0.884 55.415 56.287 0.021 0.000 0.882 155 K CB 2.636 35.152 32.500 0.025 0.000 1.080 155 K HN -0.239 nan 8.250 nan 0.000 0.441 156 V N 2.118 122.045 119.914 0.021 0.000 2.655 156 V HA 0.033 4.144 4.120 -0.015 0.000 0.300 156 V C 0.610 176.723 176.094 0.031 0.000 1.044 156 V CA 0.172 62.484 62.300 0.021 0.000 1.095 156 V CB 0.582 32.407 31.823 0.003 0.000 0.952 156 V HN 1.010 nan 8.190 nan 0.000 0.485 157 T N 1.756 116.330 114.554 0.034 0.000 2.888 157 T HA 0.487 4.828 4.350 -0.015 0.000 0.288 157 T C 0.512 175.223 174.700 0.018 0.000 1.063 157 T CA -0.713 61.406 62.100 0.031 0.000 1.010 157 T CB 1.439 70.326 68.868 0.032 0.000 1.214 157 T HN 0.276 nan 8.240 nan 0.000 0.533 158 L N 1.158 122.387 121.223 0.011 0.000 2.191 158 L HA 0.183 4.514 4.340 -0.015 0.000 0.212 158 L C 2.635 179.498 176.870 -0.013 0.000 1.103 158 L CA 2.293 57.131 54.840 -0.004 0.000 0.769 158 L CB -1.439 40.621 42.059 0.001 0.000 0.908 158 L HN 0.919 nan 8.230 nan 0.000 0.438 159 A N -0.804 122.004 122.820 -0.019 0.000 1.902 159 A HA -0.222 4.089 4.320 -0.015 0.000 0.217 159 A C 2.001 179.570 177.584 -0.026 0.000 1.181 159 A CA 1.817 53.827 52.037 -0.046 0.000 0.623 159 A CB -0.751 18.206 19.000 -0.072 0.000 0.818 159 A HN 0.536 nan 8.150 nan 0.000 0.443 160 D N 0.164 120.593 120.400 0.049 0.000 2.133 160 D HA -0.160 4.471 4.640 -0.015 0.000 0.195 160 D C 1.945 178.325 176.300 0.133 0.000 0.997 160 D CA 1.540 55.654 54.000 0.190 0.000 0.840 160 D CB -0.260 40.650 40.800 0.184 0.000 0.947 160 D HN 0.519 nan 8.370 nan 0.000 0.452 161 L N 0.254 121.503 121.223 0.042 0.000 2.127 161 L HA -0.060 4.271 4.340 -0.015 0.000 0.203 161 L C 2.653 179.515 176.870 -0.014 0.000 1.080 161 L CA 0.317 55.162 54.840 0.008 0.000 0.768 161 L CB -0.476 41.568 42.059 -0.026 0.000 0.924 161 L HN -0.129 nan 8.230 nan 0.000 0.444 162 V N 0.455 120.354 119.914 -0.026 0.000 2.332 162 V HA -0.285 3.826 4.120 -0.015 0.000 0.248 162 V C 2.467 178.525 176.094 -0.059 0.000 1.055 162 V CA 1.731 64.006 62.300 -0.042 0.000 1.038 162 V CB -0.406 31.393 31.823 -0.040 0.000 0.651 162 V HN 0.314 nan 8.190 nan 0.000 0.450 163 L N 0.975 122.161 121.223 -0.061 0.000 2.017 163 L HA -0.127 4.204 4.340 -0.015 0.000 0.208 163 L C 2.270 179.101 176.870 -0.065 0.000 1.073 163 L CA 2.322 57.105 54.840 -0.096 0.000 0.745 163 L CB -0.669 41.273 42.059 -0.194 0.000 0.894 163 L HN 0.503 nan 8.230 nan 0.000 0.432 164 I N -2.648 117.921 120.570 -0.002 0.000 2.394 164 I HA -0.053 4.108 4.170 -0.015 0.000 0.251 164 I C 2.345 178.414 176.117 -0.081 0.000 1.136 164 I CA 1.288 62.583 61.300 -0.009 0.000 1.425 164 I CB -0.960 37.062 38.000 0.036 0.000 1.079 164 I HN 0.163 nan 8.210 nan 0.000 0.425 165 A N 1.187 123.946 122.820 -0.103 0.000 1.898 165 A HA -0.114 4.197 4.320 -0.015 0.000 0.216 165 A C 2.532 179.933 177.584 -0.305 0.000 1.181 165 A CA 1.935 53.856 52.037 -0.193 0.000 0.620 165 A CB -1.169 17.741 19.000 -0.151 0.000 0.819 165 A HN 0.350 nan 8.150 nan 0.000 0.442 166 V N 0.427 120.219 119.914 -0.204 0.000 2.427 166 V HA -0.172 3.939 4.120 -0.015 0.000 0.248 166 V C 2.226 178.207 176.094 -0.187 0.000 1.051 166 V CA 1.792 63.977 62.300 -0.190 0.000 1.048 166 V CB -0.499 31.252 31.823 -0.121 0.000 0.666 166 V HN 0.499 nan 8.190 nan 0.000 0.456 167 I N 0.544 121.022 120.570 -0.154 0.000 2.208 167 I HA -0.203 3.958 4.170 -0.015 0.000 0.245 167 I C 2.278 178.319 176.117 -0.126 0.000 1.097 167 I CA 1.764 62.988 61.300 -0.126 0.000 1.363 167 I CB -1.586 36.351 38.000 -0.105 0.000 1.051 167 I HN 0.365 nan 8.210 nan 0.000 0.413 168 D N -0.202 120.096 120.400 -0.171 0.000 2.182 168 D HA -0.187 4.444 4.640 -0.015 0.000 0.201 168 D C 2.158 178.348 176.300 -0.184 0.000 0.986 168 D CA 1.294 55.189 54.000 -0.175 0.000 0.847 168 D CB -0.372 40.294 40.800 -0.224 0.000 0.942 168 D HN 0.522 nan 8.370 nan 0.000 0.467 169 H N -0.655 118.231 119.070 -0.306 0.000 2.395 169 H HA -0.006 4.541 4.556 -0.016 0.000 0.299 169 H C 2.158 177.269 175.328 -0.361 0.000 1.070 169 H CA 0.436 56.129 56.048 -0.592 0.000 1.356 169 H CB 0.395 29.407 29.762 -1.251 0.000 1.401 169 H HN -0.051 nan 8.280 nan 0.000 0.524 170 V N 0.650 120.497 119.914 -0.111 0.000 2.343 170 V HA -0.257 3.854 4.120 -0.015 0.000 0.247 170 V C 2.651 178.740 176.094 -0.009 0.000 1.051 170 V CA 2.190 64.452 62.300 -0.064 0.000 1.036 170 V CB -0.665 31.108 31.823 -0.082 0.000 0.654 170 V HN 0.688 nan 8.190 nan 0.000 0.451 171 T N -2.700 111.859 114.554 0.010 0.000 2.995 171 T HA -0.172 4.169 4.350 -0.015 0.000 0.269 171 T C 1.467 176.204 174.700 0.062 0.000 1.091 171 T CA 1.287 63.419 62.100 0.053 0.000 1.128 171 T CB -0.409 68.488 68.868 0.047 0.000 0.891 171 T HN 0.391 nan 8.240 nan 0.000 0.492 172 D N 1.593 122.032 120.400 0.064 0.000 2.144 172 D HA 0.006 4.637 4.640 -0.015 0.000 0.199 172 D C 2.045 178.421 176.300 0.126 0.000 0.984 172 D CA 0.793 54.862 54.000 0.115 0.000 0.834 172 D CB -0.248 40.664 40.800 0.186 0.000 0.955 172 D HN 0.407 nan 8.370 nan 0.000 0.465 173 L N -0.553 120.740 121.223 0.117 0.000 2.131 173 L HA -0.005 4.326 4.340 -0.015 0.000 0.206 173 L C 0.443 177.346 176.870 0.054 0.000 1.087 173 L CA 0.690 55.581 54.840 0.084 0.000 0.767 173 L CB 0.078 42.167 42.059 0.050 0.000 0.917 173 L HN -0.061 nan 8.230 nan 0.000 0.441 174 D N -0.720 119.718 120.400 0.063 0.000 2.452 174 D HA 0.066 4.697 4.640 -0.015 0.000 0.226 174 D C 0.564 176.949 176.300 0.142 0.000 1.366 174 D CA -0.376 53.688 54.000 0.107 0.000 0.986 174 D CB 1.125 42.007 40.800 0.137 0.000 1.420 174 D HN 0.094 nan 8.370 nan 0.000 0.583 175 K N 2.289 122.760 120.400 0.117 0.000 2.152 175 K HA -0.087 4.224 4.320 -0.015 0.000 0.206 175 K C 0.480 177.162 176.600 0.138 0.000 1.048 175 K CA 1.191 57.544 56.287 0.110 0.000 0.933 175 K CB 0.211 32.760 32.500 0.081 0.000 0.721 175 K HN 0.157 nan 8.250 nan 0.000 0.447 176 E N -0.025 120.268 120.200 0.155 0.000 2.465 176 E HA 0.019 4.360 4.350 -0.015 0.000 0.195 176 E C 0.863 177.575 176.600 0.187 0.000 1.028 176 E CA -0.169 56.319 56.400 0.145 0.000 0.899 176 E CB -0.064 29.695 29.700 0.098 0.000 1.032 176 E HN 0.300 nan 8.360 nan 0.000 0.468 177 F N 0.848 120.859 119.950 0.101 0.000 2.216 177 F HA -0.138 4.380 4.527 -0.015 0.000 0.300 177 F C 1.480 177.407 175.800 0.211 0.000 1.085 177 F CA 1.125 59.203 58.000 0.130 0.000 1.326 177 F CB 0.283 39.349 39.000 0.109 0.000 1.027 177 F HN -0.011 nan 8.300 nan 0.000 0.497 178 L N -0.688 120.708 121.223 0.289 0.000 2.607 178 L HA 0.127 4.458 4.340 -0.015 0.000 0.228 178 L C 0.654 177.723 176.870 0.332 0.000 1.123 178 L CA 0.243 55.297 54.840 0.357 0.000 0.890 178 L CB -0.815 41.419 42.059 0.292 0.000 1.103 178 L HN -0.242 nan 8.230 nan 0.000 0.468 179 T N 0.837 115.495 114.554 0.174 0.000 2.829 179 T HA 0.334 4.675 4.350 -0.015 0.000 0.293 179 T C 1.329 176.019 174.700 -0.015 0.000 0.970 179 T CA 0.844 62.989 62.100 0.076 0.000 1.168 179 T CB 0.452 69.348 68.868 0.047 0.000 0.911 179 T HN 0.553 nan 8.240 nan 0.000 0.535 180 G N 3.087 111.842 108.800 -0.074 0.000 2.184 180 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.264 180 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.264 180 G C 0.127 174.951 174.900 -0.125 0.000 0.975 180 G CA 0.432 45.469 45.100 -0.105 0.000 0.642 180 G HN 0.654 nan 8.290 nan 0.000 0.536 181 K N -1.847 118.497 120.400 -0.094 0.000 2.372 181 K HA 0.559 4.870 4.320 -0.015 0.000 0.251 181 K C 0.111 176.696 176.600 -0.026 0.000 1.055 181 K CA -1.220 54.911 56.287 -0.260 0.000 0.879 181 K CB 1.203 33.312 32.500 -0.651 0.000 1.384 181 K HN 0.290 nan 8.250 nan 0.000 0.465 182 Y N -0.424 119.924 120.300 0.080 0.000 2.980 182 Y HA -0.195 4.347 4.550 -0.014 0.000 0.199 182 Y C -1.656 174.355 175.900 0.185 0.000 1.319 182 Y CA -0.581 57.572 58.100 0.089 0.000 0.877 182 Y CB -1.683 36.800 38.460 0.038 0.000 1.259 182 Y HN 0.544 nan 8.280 nan 0.000 0.437 183 P HA -0.197 nan 4.420 nan 0.000 0.217 183 P C 1.048 178.465 177.300 0.195 0.000 1.148 183 P CA 1.913 65.132 63.100 0.198 0.000 0.828 183 P CB 0.342 32.090 31.700 0.080 0.000 0.783 184 E N -0.380 119.914 120.200 0.156 0.000 2.153 184 E HA -0.097 4.244 4.350 -0.015 0.000 0.194 184 E C 2.172 178.848 176.600 0.126 0.000 0.988 184 E CA 0.812 57.284 56.400 0.120 0.000 0.811 184 E CB -0.840 28.910 29.700 0.084 0.000 0.746 184 E HN 0.291 nan 8.360 nan 0.000 0.466 185 I N 0.364 120.999 120.570 0.108 0.000 2.233 185 I HA -0.240 3.921 4.170 -0.015 0.000 0.243 185 I C 2.175 178.311 176.117 0.032 0.000 1.093 185 I CA 0.980 62.294 61.300 0.024 0.000 1.380 185 I CB -0.237 37.712 38.000 -0.085 0.000 1.067 185 I HN 0.245 nan 8.210 nan 0.000 0.413 186 H N 0.531 119.667 119.070 0.110 0.000 2.319 186 H HA -0.207 4.341 4.556 -0.014 0.000 0.299 186 H C 2.140 177.507 175.328 0.066 0.000 1.092 186 H CA 1.624 57.720 56.048 0.080 0.000 1.302 186 H CB -0.204 29.596 29.762 0.064 0.000 1.373 186 H HN 0.106 nan 8.280 nan 0.000 0.497 187 K N 0.606 121.128 120.400 0.205 0.000 2.097 187 K HA -0.155 4.156 4.320 -0.015 0.000 0.206 187 K C 2.251 178.906 176.600 0.093 0.000 1.049 187 K CA 1.238 57.597 56.287 0.121 0.000 0.933 187 K CB -0.501 32.060 32.500 0.102 0.000 0.717 187 K HN 0.407 nan 8.250 nan 0.000 0.442 188 H N 0.287 119.378 119.070 0.036 0.000 2.290 188 H HA -0.124 4.423 4.556 -0.016 0.000 0.298 188 H C 2.129 177.461 175.328 0.007 0.000 1.087 188 H CA 2.111 58.165 56.048 0.011 0.000 1.291 188 H CB 0.012 29.770 29.762 -0.007 0.000 1.369 188 H HN 0.203 nan 8.280 nan 0.000 0.492 189 R N 0.673 121.131 120.500 -0.070 0.000 2.091 189 R HA -0.147 4.184 4.340 -0.015 0.000 0.238 189 R C 2.527 178.762 176.300 -0.109 0.000 1.136 189 R CA 1.825 57.859 56.100 -0.110 0.000 0.959 189 R CB -0.216 30.090 30.300 0.010 0.000 0.856 189 R HN 0.518 nan 8.270 nan 0.000 0.437 190 E N 0.066 120.241 120.200 -0.042 0.000 2.051 190 E HA -0.207 4.134 4.350 -0.015 0.000 0.192 190 E C 1.403 177.969 176.600 -0.057 0.000 0.991 190 E CA 1.481 57.866 56.400 -0.026 0.000 0.799 190 E CB -0.010 29.699 29.700 0.014 0.000 0.748 190 E HN 0.371 nan 8.360 nan 0.000 0.449 191 N N 0.728 119.380 118.700 -0.080 0.000 2.244 191 N HA -0.151 4.580 4.740 -0.015 0.000 0.183 191 N C 1.767 177.202 175.510 -0.126 0.000 1.016 191 N CA 0.605 53.604 53.050 -0.084 0.000 0.866 191 N CB -0.332 38.115 38.487 -0.065 0.000 0.980 191 N HN 0.195 nan 8.380 nan 0.000 0.430 192 L N 0.881 121.968 121.223 -0.227 0.000 2.027 192 L HA 0.033 4.364 4.340 -0.015 0.000 0.206 192 L C 1.841 178.645 176.870 -0.109 0.000 1.074 192 L CA 1.362 56.071 54.840 -0.217 0.000 0.745 192 L CB -0.524 41.318 42.059 -0.362 0.000 0.898 192 L HN 0.085 nan 8.230 nan 0.000 0.433 193 L N -0.643 120.527 121.223 -0.088 0.000 2.141 193 L HA -0.099 4.232 4.340 -0.015 0.000 0.209 193 L C 2.647 179.498 176.870 -0.031 0.000 1.094 193 L CA 1.030 55.844 54.840 -0.043 0.000 0.763 193 L CB -1.200 40.841 42.059 -0.029 0.000 0.908 193 L HN 0.390 nan 8.230 nan 0.000 0.437 194 A N -0.047 122.752 122.820 -0.036 0.000 1.898 194 A HA -0.155 4.156 4.320 -0.015 0.000 0.216 194 A C 2.485 180.055 177.584 -0.023 0.000 1.181 194 A CA 1.950 53.972 52.037 -0.025 0.000 0.620 194 A CB -0.486 18.500 19.000 -0.024 0.000 0.819 194 A HN 0.375 nan 8.150 nan 0.000 0.442 195 S N -0.996 114.685 115.700 -0.032 0.000 2.453 195 S HA 0.046 4.507 4.470 -0.015 0.000 0.231 195 S C 1.022 175.610 174.600 -0.020 0.000 1.005 195 S CA 0.968 59.153 58.200 -0.025 0.000 0.949 195 S CB -0.051 63.131 63.200 -0.030 0.000 0.774 195 S HN 0.436 nan 8.310 nan 0.000 0.510 196 S N 1.104 116.790 115.700 -0.023 0.000 2.259 196 S HA 0.397 4.858 4.470 -0.015 0.000 0.181 196 S C -2.374 172.223 174.600 -0.006 0.000 1.589 196 S CA -1.617 56.574 58.200 -0.016 0.000 1.234 196 S CB 0.657 63.844 63.200 -0.022 0.000 1.119 196 S HN -0.066 nan 8.310 nan 0.000 0.458 197 P HA -0.110 nan 4.420 nan 0.000 0.216 197 P C 1.430 178.739 177.300 0.016 0.000 1.150 197 P CA 1.050 64.152 63.100 0.005 0.000 0.843 197 P CB 0.156 31.857 31.700 0.002 0.000 0.787 198 R N -1.100 119.408 120.500 0.013 0.000 2.083 198 R HA -0.145 4.186 4.340 -0.015 0.000 0.237 198 R C 2.244 178.578 176.300 0.056 0.000 1.137 198 R CA 1.275 57.389 56.100 0.023 0.000 0.951 198 R CB -1.268 29.030 30.300 -0.003 0.000 0.851 198 R HN 0.167 nan 8.270 nan 0.000 0.434 199 L N 0.472 121.718 121.223 0.039 0.000 2.056 199 L HA -0.065 4.266 4.340 -0.015 0.000 0.207 199 L C 2.289 179.230 176.870 0.119 0.000 1.078 199 L CA 1.851 56.740 54.840 0.082 0.000 0.749 199 L CB -0.547 41.529 42.059 0.029 0.000 0.901 199 L HN 0.151 nan 8.230 nan 0.000 0.433 200 A N -0.325 122.529 122.820 0.056 0.000 1.917 200 A HA -0.323 3.988 4.320 -0.015 0.000 0.219 200 A C 2.363 179.972 177.584 0.041 0.000 1.182 200 A CA 2.237 54.296 52.037 0.037 0.000 0.633 200 A CB -0.685 18.322 19.000 0.013 0.000 0.819 200 A HN 0.477 nan 8.150 nan 0.000 0.448 201 K N -1.222 119.210 120.400 0.053 0.000 2.026 201 K HA -0.207 4.104 4.320 -0.015 0.000 0.208 201 K C 1.897 178.536 176.600 0.065 0.000 1.048 201 K CA 1.995 58.310 56.287 0.047 0.000 0.929 201 K CB -0.652 31.877 32.500 0.048 0.000 0.713 201 K HN 0.541 nan 8.250 nan 0.000 0.439 202 Y N 0.735 121.028 120.300 -0.012 0.000 2.165 202 Y HA -0.160 4.382 4.550 -0.012 0.000 0.286 202 Y C 1.507 177.401 175.900 -0.011 0.000 1.155 202 Y CA 1.834 59.930 58.100 -0.007 0.000 1.164 202 Y CB -0.038 38.426 38.460 0.006 0.000 0.978 202 Y HN 0.038 nan 8.280 nan 0.000 0.513 203 L N -0.875 120.293 121.223 -0.091 0.000 2.217 203 L HA -0.161 4.170 4.340 -0.015 0.000 0.211 203 L C 2.478 179.255 176.870 -0.155 0.000 1.107 203 L CA 1.073 55.806 54.840 -0.177 0.000 0.783 203 L CB -0.512 41.530 42.059 -0.027 0.000 0.919 203 L HN 0.135 nan 8.230 nan 0.000 0.442 204 S N -0.415 115.228 115.700 -0.096 0.000 2.387 204 S HA -0.125 4.336 4.470 -0.015 0.000 0.226 204 S C 1.218 175.758 174.600 -0.100 0.000 1.026 204 S CA 1.101 59.255 58.200 -0.076 0.000 0.972 204 S CB -0.098 63.078 63.200 -0.040 0.000 0.814 204 S HN 0.428 nan 8.310 nan 0.000 0.477 205 D N 0.591 120.914 120.400 -0.128 0.000 2.339 205 D HA 0.070 4.701 4.640 -0.015 0.000 0.217 205 D C 0.646 176.841 176.300 -0.176 0.000 1.050 205 D CA 0.130 54.058 54.000 -0.121 0.000 0.856 205 D CB 0.003 40.754 40.800 -0.081 0.000 0.922 205 D HN 0.213 nan 8.370 nan 0.000 0.518 206 R N 1.170 121.512 120.500 -0.265 0.000 2.267 206 R HA 0.415 4.746 4.340 -0.015 0.000 0.319 206 R C -0.199 175.999 176.300 -0.170 0.000 1.067 206 R CA -0.353 55.568 56.100 -0.298 0.000 0.936 206 R CB 0.601 30.626 30.300 -0.457 0.000 1.006 206 R HN -0.109 nan 8.270 nan 0.000 0.452 207 A N 3.633 126.378 122.820 -0.125 0.000 2.462 207 A HA 0.357 4.668 4.320 -0.015 0.000 0.243 207 A C 0.116 177.652 177.584 -0.080 0.000 1.076 207 A CA 0.031 52.018 52.037 -0.083 0.000 0.773 207 A CB 0.382 19.345 19.000 -0.061 0.000 1.010 207 A HN 0.921 nan 8.150 nan 0.000 0.493 208 A N 2.259 125.044 122.820 -0.058 0.000 2.511 208 A HA 0.514 4.825 4.320 -0.015 0.000 0.242 208 A C 0.758 178.314 177.584 -0.046 0.000 1.069 208 A CA 0.799 52.809 52.037 -0.045 0.000 0.763 208 A CB -0.513 18.474 19.000 -0.022 0.000 1.001 208 A HN 1.694 nan 8.150 nan 0.000 0.498 209 T N 0.677 115.199 114.554 -0.054 0.000 2.916 209 T HA 0.657 4.998 4.350 -0.015 0.000 0.298 209 T C -1.933 172.754 174.700 -0.022 0.000 1.031 209 T CA -1.185 60.864 62.100 -0.084 0.000 0.993 209 T CB 1.878 70.630 68.868 -0.194 0.000 1.045 209 T HN 0.422 nan 8.240 nan 0.000 0.454 210 P HA 0.154 nan 4.420 nan 0.000 0.233 210 P C 0.024 177.520 177.300 0.328 0.000 1.167 210 P CA 0.400 63.610 63.100 0.183 0.000 0.770 210 P CB -0.169 31.681 31.700 0.250 0.000 0.837 211 F N 0.000 120.084 119.950 0.224 0.000 2.286 211 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 211 F CA 0.000 58.200 58.000 0.334 0.000 1.383 211 F CB 0.000 39.161 39.000 0.269 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574