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 3c6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQVRQSPQSL TVWEGETAIL NcSYEDSTFD YFPWYHQFPG ESPALLIAIR DATA SEQUENCE PVSNKKEDGR FTIFFNKREK KFSLHIADSQ PGDSATYFcA ASDXXXNRIF DATA SEQUENCE FGDGTQLVVK PNIQNPEPAV YQLKDPRSQD STLcLFTDFD SQINVPKTME DATA SEQUENCE SGTFITDKTV LDMKAMDSKS NGAIAWSNQT SFTcQDIF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.979 176.000 -0.034 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 2 Q N -1.110 118.735 119.800 0.074 0.000 2.353 2 Q HA 0.768 5.071 4.340 -0.060 0.000 0.275 2 Q C -1.281 174.795 176.000 0.126 0.000 1.029 2 Q CA -1.154 54.724 55.803 0.125 0.000 0.848 2 Q CB 1.897 30.733 28.738 0.163 0.000 1.390 2 Q HN -0.017 nan 8.270 nan 0.000 0.401 3 V N 1.486 121.470 119.914 0.116 0.000 2.863 3 V HA 0.555 4.639 4.120 -0.060 0.000 0.307 3 V C -0.333 175.831 176.094 0.116 0.000 1.061 3 V CA -0.742 61.637 62.300 0.133 0.000 1.024 3 V CB 1.366 33.247 31.823 0.097 0.000 1.049 3 V HN 0.673 nan 8.190 nan 0.000 0.471 4 R N 2.021 122.578 120.500 0.095 0.000 2.388 4 R HA 0.453 4.756 4.340 -0.060 0.000 0.314 4 R C -0.659 175.651 176.300 0.017 0.000 0.959 4 R CA -0.299 55.836 56.100 0.058 0.000 0.851 4 R CB 1.193 31.519 30.300 0.044 0.000 1.168 4 R HN 0.749 nan 8.270 nan 0.000 0.472 5 Q N 1.481 121.306 119.800 0.042 0.000 2.347 5 Q HA 0.302 4.606 4.340 -0.060 0.000 0.262 5 Q C 0.274 176.302 176.000 0.045 0.000 0.980 5 Q CA -0.137 55.688 55.803 0.037 0.000 0.867 5 Q CB 1.599 30.393 28.738 0.093 0.000 1.242 5 Q HN 0.658 nan 8.270 nan 0.000 0.453 6 S N 3.789 119.503 115.700 0.023 0.000 2.317 6 S HA 0.118 4.552 4.470 -0.060 0.000 0.212 6 S C -1.520 173.097 174.600 0.028 0.000 1.030 6 S CA 0.211 58.424 58.200 0.021 0.000 0.970 6 S CB -0.385 62.817 63.200 0.003 0.000 0.928 6 S HN 0.641 nan 8.310 nan 0.000 0.451 7 P HA 0.086 nan 4.420 nan 0.000 0.250 7 P C 0.096 177.418 177.300 0.037 0.000 1.198 7 P CA 0.268 63.383 63.100 0.025 0.000 1.118 7 P CB 0.231 31.942 31.700 0.017 0.000 1.208 8 Q N 3.335 123.156 119.800 0.035 0.000 2.061 8 Q HA -0.148 4.155 4.340 -0.060 0.000 0.204 8 Q C 0.215 176.234 176.000 0.032 0.000 0.984 8 Q CA 1.685 57.511 55.803 0.038 0.000 0.846 8 Q CB 0.026 28.785 28.738 0.035 0.000 0.902 8 Q HN 0.477 nan 8.270 nan 0.000 0.421 9 S N -1.455 114.260 115.700 0.025 0.000 2.546 9 S HA 0.661 5.095 4.470 -0.060 0.000 0.274 9 S C -1.294 173.316 174.600 0.017 0.000 1.121 9 S CA -1.079 57.133 58.200 0.020 0.000 0.887 9 S CB 1.857 65.067 63.200 0.015 0.000 1.094 9 S HN 0.210 nan 8.310 nan 0.000 0.474 10 L N 1.362 122.594 121.223 0.015 0.000 2.393 10 L HA 0.908 5.212 4.340 -0.060 0.000 0.260 10 L C -1.130 175.734 176.870 -0.009 0.000 1.002 10 L CA 0.096 54.940 54.840 0.006 0.000 0.818 10 L CB 2.436 44.501 42.059 0.009 0.000 1.369 10 L HN 1.152 nan 8.230 nan 0.000 0.412 11 T N 1.355 115.895 114.554 -0.024 0.000 3.071 11 T HA 0.749 5.063 4.350 -0.060 0.000 0.311 11 T C -0.928 173.728 174.700 -0.074 0.000 1.042 11 T CA -0.448 61.611 62.100 -0.069 0.000 1.028 11 T CB 0.990 69.800 68.868 -0.095 0.000 1.068 11 T HN 1.007 nan 8.240 nan 0.000 0.451 12 V N -0.807 119.042 119.914 -0.108 0.000 3.087 12 V HA 0.837 4.921 4.120 -0.060 0.000 0.306 12 V C -1.231 174.799 176.094 -0.107 0.000 1.187 12 V CA -1.643 60.630 62.300 -0.045 0.000 0.999 12 V CB 1.245 33.084 31.823 0.027 0.000 1.049 12 V HN 0.957 nan 8.190 nan 0.000 0.431 13 W N 0.473 121.769 121.300 -0.007 0.000 2.161 13 W HA 0.508 5.133 4.660 -0.059 0.000 0.344 13 W C 0.967 177.476 176.519 -0.017 0.000 1.262 13 W CA 0.037 57.376 57.345 -0.011 0.000 1.270 13 W CB 0.173 29.627 29.460 -0.011 0.000 1.126 13 W HN 0.713 nan 8.180 nan 0.000 0.598 14 E N 0.534 120.854 120.200 0.200 0.000 2.516 14 E HA 0.003 4.317 4.350 -0.060 0.000 0.270 14 E C 1.368 178.022 176.600 0.089 0.000 1.130 14 E CA 1.377 57.839 56.400 0.103 0.000 1.023 14 E CB 0.041 29.797 29.700 0.092 0.000 1.004 14 E HN 0.822 nan 8.360 nan 0.000 0.463 15 G N 1.346 110.167 108.800 0.036 0.000 2.343 15 G HA2 -0.413 3.511 3.960 -0.060 0.000 0.264 15 G HA3 -0.413 3.511 3.960 -0.060 0.000 0.264 15 G C 0.430 175.336 174.900 0.011 0.000 0.989 15 G CA 1.189 46.297 45.100 0.014 0.000 0.627 15 G HN 0.632 nan 8.290 nan 0.000 0.549 16 E N 1.063 121.286 120.200 0.039 0.000 2.391 16 E HA 0.481 4.795 4.350 -0.060 0.000 0.255 16 E C 0.674 177.275 176.600 0.001 0.000 1.187 16 E CA 0.265 56.685 56.400 0.034 0.000 0.941 16 E CB 0.342 30.092 29.700 0.084 0.000 1.010 16 E HN 0.367 nan 8.360 nan 0.000 0.458 17 T N -0.330 114.222 114.554 -0.004 0.000 2.749 17 T HA 0.660 4.974 4.350 -0.060 0.000 0.287 17 T C -0.367 174.329 174.700 -0.006 0.000 0.970 17 T CA -0.945 61.144 62.100 -0.018 0.000 0.980 17 T CB 1.459 70.309 68.868 -0.029 0.000 0.924 17 T HN 0.468 nan 8.240 nan 0.000 0.456 18 A N 4.518 127.323 122.820 -0.026 0.000 2.301 18 A HA 0.761 5.044 4.320 -0.060 0.000 0.312 18 A C 0.299 177.842 177.584 -0.068 0.000 1.182 18 A CA -1.163 50.848 52.037 -0.044 0.000 0.826 18 A CB 0.068 19.027 19.000 -0.068 0.000 1.134 18 A HN 1.133 nan 8.150 nan 0.000 0.501 19 I N 0.421 120.940 120.570 -0.085 0.000 2.418 19 I HA 0.630 4.764 4.170 -0.060 0.000 0.287 19 I C -1.367 174.639 176.117 -0.185 0.000 1.008 19 I CA -0.633 60.558 61.300 -0.183 0.000 1.104 19 I CB 1.431 39.356 38.000 -0.123 0.000 1.264 19 I HN 0.388 nan 8.210 nan 0.000 0.438 20 L N 6.098 127.168 121.223 -0.255 0.000 2.298 20 L HA 0.530 4.834 4.340 -0.060 0.000 0.284 20 L C -0.576 176.254 176.870 -0.066 0.000 1.013 20 L CA -0.570 54.195 54.840 -0.125 0.000 0.824 20 L CB 1.243 43.234 42.059 -0.114 0.000 1.221 20 L HN 0.618 nan 8.230 nan 0.000 0.418 21 N N 2.000 120.675 118.700 -0.042 0.000 2.473 21 N HA 0.537 5.241 4.740 -0.060 0.000 0.291 21 N C -0.924 174.526 175.510 -0.100 0.000 1.083 21 N CA -0.318 52.689 53.050 -0.072 0.000 0.951 21 N CB 2.164 40.605 38.487 -0.077 0.000 1.164 21 N HN 0.468 nan 8.380 nan 0.000 0.480 22 c N -0.101 118.321 118.600 -0.298 0.000 2.898 22 c HA 0.719 5.253 4.570 -0.060 0.000 0.304 22 c C -0.093 173.811 174.090 -0.310 0.000 1.237 22 c CA -0.535 55.517 56.329 -0.462 0.000 1.529 22 c CB 1.804 43.686 42.510 -1.047 0.000 2.021 22 c HN 0.712 nan 8.230 nan 0.000 0.474 23 S N 1.030 116.692 115.700 -0.064 0.000 2.566 23 S HA 0.777 5.211 4.470 -0.060 0.000 0.273 23 S C -1.393 173.273 174.600 0.110 0.000 1.157 23 S CA -0.451 57.754 58.200 0.009 0.000 0.938 23 S CB 0.782 63.947 63.200 -0.058 0.000 1.087 23 S HN 0.774 nan 8.310 nan 0.000 0.474 24 Y N 1.729 122.159 120.300 0.217 0.000 2.659 24 Y HA 0.767 5.283 4.550 -0.057 0.000 0.333 24 Y C 0.621 176.628 175.900 0.178 0.000 1.064 24 Y CA -0.893 57.322 58.100 0.192 0.000 1.141 24 Y CB 0.742 39.341 38.460 0.231 0.000 1.316 24 Y HN 0.566 nan 8.280 nan 0.000 0.509 25 E N -0.534 119.923 120.200 0.428 0.000 2.354 25 E HA -0.003 4.311 4.350 -0.060 0.000 0.203 25 E C -0.358 176.456 176.600 0.358 0.000 0.841 25 E CA -0.123 56.447 56.400 0.284 0.000 1.046 25 E CB 0.347 30.138 29.700 0.152 0.000 1.040 25 E HN 0.710 nan 8.360 nan 0.000 0.504 26 D N 0.805 121.431 120.400 0.377 0.000 2.400 26 D HA -0.027 4.577 4.640 -0.060 0.000 0.238 26 D C -0.388 176.004 176.300 0.152 0.000 1.157 26 D CA 0.660 54.717 54.000 0.095 0.000 0.889 26 D CB 1.233 41.847 40.800 -0.310 0.000 1.199 26 D HN -0.059 nan 8.370 nan 0.000 0.436 27 S N 0.954 116.641 115.700 -0.022 0.000 2.256 27 S HA 0.208 4.642 4.470 -0.060 0.000 0.210 27 S C 0.424 174.969 174.600 -0.091 0.000 1.329 27 S CA -0.335 57.894 58.200 0.048 0.000 1.267 27 S CB -0.421 62.831 63.200 0.086 0.000 1.086 27 S HN 0.597 nan 8.310 nan 0.000 0.468 28 T N -2.109 112.273 114.554 -0.286 0.000 3.186 28 T HA 0.387 4.701 4.350 -0.060 0.000 0.292 28 T C -0.102 174.421 174.700 -0.294 0.000 0.915 28 T CA -0.185 61.746 62.100 -0.280 0.000 0.902 28 T CB -0.414 68.245 68.868 -0.348 0.000 1.192 28 T HN 0.217 nan 8.240 nan 0.000 0.563 29 F N 4.447 124.241 119.950 -0.261 0.000 2.471 29 F HA 0.410 4.895 4.527 -0.071 0.000 0.365 29 F C 0.691 176.196 175.800 -0.492 0.000 1.095 29 F CA -1.306 56.380 58.000 -0.523 0.000 1.174 29 F CB 0.684 39.179 39.000 -0.842 0.000 1.105 29 F HN 0.264 nan 8.300 nan 0.000 0.535 30 D N 0.687 120.945 120.400 -0.237 0.000 2.535 30 D HA 0.094 4.698 4.640 -0.060 0.000 0.229 30 D C -0.830 175.372 176.300 -0.164 0.000 1.238 30 D CA -0.156 53.757 54.000 -0.146 0.000 0.824 30 D CB -0.201 40.570 40.800 -0.048 0.000 1.045 30 D HN 0.316 nan 8.370 nan 0.000 0.500 31 Y N 0.661 120.562 120.300 -0.666 0.000 2.287 31 Y HA 0.402 4.913 4.550 -0.064 0.000 0.325 31 Y C -2.093 173.326 175.900 -0.801 0.000 1.139 31 Y CA -1.723 56.058 58.100 -0.531 0.000 1.167 31 Y CB 0.720 39.001 38.460 -0.299 0.000 1.158 31 Y HN -0.157 nan 8.280 nan 0.000 0.434 32 F N 8.468 127.930 119.950 -0.812 0.000 2.307 32 F HA 0.515 5.010 4.527 -0.053 0.000 0.369 32 F C -2.395 172.985 175.800 -0.701 0.000 1.076 32 F CA -1.923 55.602 58.000 -0.792 0.000 1.149 32 F CB 1.035 39.454 39.000 -0.968 0.000 1.410 32 F HN 0.236 nan 8.300 nan 0.000 0.481 33 P HA 0.353 nan 4.420 nan 0.000 0.285 33 P C -1.413 175.852 177.300 -0.058 0.000 1.285 33 P CA -0.669 62.274 63.100 -0.262 0.000 0.854 33 P CB 1.861 33.465 31.700 -0.160 0.000 1.180 34 W N -0.080 121.262 121.300 0.070 0.000 2.683 34 W HA 0.427 5.055 4.660 -0.054 0.000 0.329 34 W C -0.873 175.701 176.519 0.093 0.000 1.037 34 W CA -0.063 57.399 57.345 0.195 0.000 1.232 34 W CB 1.420 30.951 29.460 0.118 0.000 1.390 34 W HN 0.221 nan 8.180 nan 0.000 0.465 35 Y N 2.463 123.034 120.300 0.452 0.000 2.352 35 Y HA 0.332 4.854 4.550 -0.046 0.000 0.339 35 Y C 0.295 176.345 175.900 0.250 0.000 0.992 35 Y CA -1.098 57.172 58.100 0.283 0.000 1.100 35 Y CB 1.221 39.893 38.460 0.353 0.000 1.192 35 Y HN 0.398 nan 8.280 nan 0.000 0.458 36 H N 0.227 119.367 119.070 0.117 0.000 2.466 36 H HA 0.525 5.048 4.556 -0.056 0.000 0.338 36 H C -1.109 173.981 175.328 -0.397 0.000 1.091 36 H CA -1.254 54.606 56.048 -0.312 0.000 1.207 36 H CB 1.418 30.876 29.762 -0.508 0.000 1.466 36 H HN 0.595 nan 8.280 nan 0.000 0.493 37 Q N 4.571 124.199 119.800 -0.286 0.000 2.339 37 Q HA 0.310 4.614 4.340 -0.060 0.000 0.268 37 Q C -1.334 174.512 176.000 -0.256 0.000 1.027 37 Q CA -0.773 54.924 55.803 -0.178 0.000 0.759 37 Q CB 0.829 29.585 28.738 0.029 0.000 1.244 37 Q HN 0.655 nan 8.270 nan 0.000 0.464 38 F N 4.748 124.729 119.950 0.052 0.000 2.506 38 F HA 0.161 4.653 4.527 -0.058 0.000 0.351 38 F C -0.813 174.982 175.800 -0.009 0.000 1.136 38 F CA -1.511 56.482 58.000 -0.011 0.000 1.298 38 F CB 0.573 39.575 39.000 0.004 0.000 1.145 38 F HN 0.568 nan 8.300 nan 0.000 0.593 39 P HA -0.129 nan 4.420 nan 0.000 0.231 39 P C 0.988 178.345 177.300 0.094 0.000 1.154 39 P CA 1.244 64.402 63.100 0.096 0.000 0.762 39 P CB -0.170 31.572 31.700 0.069 0.000 0.790 40 G N -0.358 108.521 108.800 0.131 0.000 2.556 40 G HA2 0.057 3.981 3.960 -0.060 0.000 0.209 40 G HA3 0.057 3.981 3.960 -0.060 0.000 0.209 40 G C 0.612 175.565 174.900 0.088 0.000 1.159 40 G CA 0.384 45.539 45.100 0.092 0.000 0.828 40 G HN 0.398 nan 8.290 nan 0.000 0.553 41 E N -0.170 120.102 120.200 0.121 0.000 2.623 41 E HA 0.418 4.732 4.350 -0.060 0.000 0.146 41 E C 0.029 176.683 176.600 0.089 0.000 0.887 41 E CA -0.203 56.252 56.400 0.093 0.000 0.843 41 E CB -0.405 29.346 29.700 0.085 0.000 2.109 41 E HN 0.157 nan 8.360 nan 0.000 0.407 42 S N 1.267 117.012 115.700 0.076 0.000 2.568 42 S HA 0.382 4.816 4.470 -0.060 0.000 0.282 42 S C -1.947 172.692 174.600 0.064 0.000 1.338 42 S CA -0.876 57.357 58.200 0.055 0.000 1.045 42 S CB -0.214 63.012 63.200 0.043 0.000 0.873 42 S HN 0.440 nan 8.310 nan 0.000 0.516 43 P HA 0.520 nan 4.420 nan 0.000 0.276 43 P C -0.897 176.443 177.300 0.066 0.000 1.244 43 P CA -0.458 62.678 63.100 0.060 0.000 0.801 43 P CB 1.072 32.826 31.700 0.090 0.000 1.006 44 A N 1.645 124.423 122.820 -0.071 0.000 2.569 44 A HA 0.580 4.864 4.320 -0.060 0.000 0.290 44 A C -1.258 176.054 177.584 -0.453 0.000 1.136 44 A CA -0.778 51.160 52.037 -0.165 0.000 0.710 44 A CB 0.932 19.785 19.000 -0.245 0.000 1.303 44 A HN 0.517 nan 8.150 nan 0.000 0.413 45 L N 0.738 121.647 121.223 -0.523 0.000 2.349 45 L HA 0.502 4.806 4.340 -0.060 0.000 0.275 45 L C 0.390 177.001 176.870 -0.431 0.000 1.115 45 L CA -0.088 54.258 54.840 -0.824 0.000 0.820 45 L CB 1.164 42.871 42.059 -0.587 0.000 1.135 45 L HN 0.810 nan 8.230 nan 0.000 0.445 46 L N 5.387 126.426 121.223 -0.307 0.000 2.546 46 L HA 0.551 4.855 4.340 -0.060 0.000 0.182 46 L C -0.392 176.404 176.870 -0.124 0.000 1.167 46 L CA 0.852 55.620 54.840 -0.121 0.000 0.845 46 L CB 0.249 42.302 42.059 -0.011 0.000 1.134 46 L HN 0.595 nan 8.230 nan 0.000 0.500 47 I N -0.725 119.812 120.570 -0.056 0.000 2.752 47 I HA 0.763 4.897 4.170 -0.060 0.000 0.295 47 I C -0.549 175.638 176.117 0.117 0.000 1.219 47 I CA -0.669 60.634 61.300 0.006 0.000 1.030 47 I CB 1.297 39.284 38.000 -0.022 0.000 1.259 47 I HN 0.133 nan 8.210 nan 0.000 0.423 48 A N 4.642 127.498 122.820 0.059 0.000 2.486 48 A HA 1.008 5.292 4.320 -0.060 0.000 0.289 48 A C -1.208 176.356 177.584 -0.033 0.000 1.176 48 A CA -0.802 51.200 52.037 -0.059 0.000 0.757 48 A CB 1.882 20.719 19.000 -0.272 0.000 1.337 48 A HN 0.903 nan 8.150 nan 0.000 0.423 49 I N -0.829 119.648 120.570 -0.155 0.000 2.918 49 I HA 0.543 4.677 4.170 -0.060 0.000 0.301 49 I C -1.271 174.758 176.117 -0.146 0.000 1.312 49 I CA -0.685 60.563 61.300 -0.086 0.000 1.007 49 I CB 1.971 39.935 38.000 -0.059 0.000 1.281 49 I HN 0.829 nan 8.210 nan 0.000 0.440 50 R N 4.865 125.319 120.500 -0.077 0.000 2.803 50 R HA 0.514 4.817 4.340 -0.060 0.000 0.276 50 R C -2.612 173.633 176.300 -0.091 0.000 0.978 50 R CA -1.758 54.312 56.100 -0.051 0.000 0.939 50 R CB 1.384 31.713 30.300 0.048 0.000 1.179 50 R HN 0.323 nan 8.270 nan 0.000 0.472 51 P HA -0.105 nan 4.420 nan 0.000 0.249 51 P C -1.142 176.268 177.300 0.182 0.000 1.140 51 P CA 0.893 64.094 63.100 0.169 0.000 0.803 51 P CB 0.229 32.062 31.700 0.222 0.000 0.745 52 V N 2.118 122.192 119.914 0.266 0.000 5.605 52 V HA -0.106 3.978 4.120 -0.060 0.000 0.237 52 V C 0.350 176.543 176.094 0.165 0.000 0.985 52 V CA -0.379 62.026 62.300 0.176 0.000 1.482 52 V CB -0.121 31.760 31.823 0.098 0.000 0.187 52 V HN 0.617 nan 8.190 nan 0.000 0.433 53 S N 3.874 119.696 115.700 0.203 0.000 2.605 53 S HA 0.200 4.634 4.470 -0.060 0.000 0.309 53 S C 0.235 174.838 174.600 0.004 0.000 1.257 53 S CA 2.077 60.354 58.200 0.129 0.000 1.033 53 S CB -0.005 63.224 63.200 0.048 0.000 0.742 53 S HN 2.308 nan 8.310 nan 0.000 0.487 54 N N 1.135 119.787 118.700 -0.079 0.000 4.345 54 N HA -0.111 4.593 4.740 -0.060 0.000 0.336 54 N C -1.880 173.599 175.510 -0.052 0.000 2.140 54 N CA 0.374 53.317 53.050 -0.179 0.000 2.868 54 N CB -0.121 38.260 38.487 -0.176 0.000 0.353 54 N HN 0.622 nan 8.380 nan 0.000 0.690 55 K N 1.974 122.353 120.400 -0.037 0.000 2.543 55 K HA 0.322 4.606 4.320 -0.060 0.000 0.255 55 K C 0.168 176.795 176.600 0.046 0.000 0.934 55 K CA -0.631 55.673 56.287 0.029 0.000 0.810 55 K CB 1.315 33.858 32.500 0.072 0.000 1.315 55 K HN 0.691 nan 8.250 nan 0.000 0.433 56 K N 1.099 121.529 120.400 0.050 0.000 2.108 56 K HA 0.033 4.317 4.320 -0.060 0.000 0.204 56 K C 0.027 176.685 176.600 0.096 0.000 1.036 56 K CA 0.235 56.560 56.287 0.063 0.000 0.965 56 K CB -0.422 32.105 32.500 0.045 0.000 0.804 56 K HN 0.518 nan 8.250 nan 0.000 0.454 57 E N 2.683 122.937 120.200 0.089 0.000 2.990 57 E HA -0.226 4.088 4.350 -0.060 0.000 0.356 57 E C -0.893 175.811 176.600 0.173 0.000 0.727 57 E CA 1.262 57.726 56.400 0.106 0.000 1.233 57 E CB -0.602 29.148 29.700 0.083 0.000 0.780 57 E HN 0.418 nan 8.360 nan 0.000 0.450 58 D N 2.309 122.812 120.400 0.171 0.000 2.980 58 D HA -0.164 4.440 4.640 -0.060 0.000 0.218 58 D C 0.103 176.540 176.300 0.229 0.000 1.225 58 D CA 1.312 55.458 54.000 0.244 0.000 0.804 58 D CB -1.177 39.854 40.800 0.385 0.000 0.906 58 D HN 0.715 nan 8.370 nan 0.000 0.396 59 G N 1.276 110.144 108.800 0.114 0.000 2.317 59 G HA2 -0.053 3.870 3.960 -0.060 0.000 0.286 59 G HA3 -0.053 3.870 3.960 -0.060 0.000 0.286 59 G C 1.243 176.126 174.900 -0.027 0.000 0.839 59 G CA 0.326 45.457 45.100 0.051 0.000 1.389 59 G HN 0.529 nan 8.290 nan 0.000 0.344 60 R N 0.628 121.069 120.500 -0.097 0.000 1.653 60 R HA -0.076 4.228 4.340 -0.060 0.000 0.040 60 R C -0.435 175.600 176.300 -0.442 0.000 0.794 60 R CA 0.041 55.932 56.100 -0.349 0.000 3.152 60 R CB -0.097 29.838 30.300 -0.609 0.000 0.856 60 R HN 0.458 nan 8.270 nan 0.000 0.557 61 F N 1.756 121.707 119.950 0.000 0.000 2.492 61 F HA 0.584 5.077 4.527 -0.056 0.000 0.327 61 F C 0.525 176.338 175.800 0.021 0.000 1.079 61 F CA -0.621 57.364 58.000 -0.024 0.000 0.967 61 F CB 2.055 41.020 39.000 -0.059 0.000 1.169 61 F HN -0.163 nan 8.300 nan 0.000 0.472 62 T N 0.068 114.768 114.554 0.243 0.000 3.041 62 T HA 0.713 5.027 4.350 -0.060 0.000 0.321 62 T C -1.102 173.781 174.700 0.306 0.000 1.184 62 T CA -0.674 61.580 62.100 0.257 0.000 1.050 62 T CB 1.145 70.213 68.868 0.333 0.000 1.159 62 T HN 0.475 nan 8.240 nan 0.000 0.469 63 I N 2.716 123.438 120.570 0.254 0.000 2.362 63 I HA 0.455 4.589 4.170 -0.060 0.000 0.289 63 I C -0.992 175.341 176.117 0.361 0.000 0.994 63 I CA -0.922 60.573 61.300 0.325 0.000 1.158 63 I CB 1.319 39.499 38.000 0.300 0.000 1.315 63 I HN 0.553 nan 8.210 nan 0.000 0.451 64 F N 6.599 126.709 119.950 0.267 0.000 2.334 64 F HA 0.341 4.831 4.527 -0.061 0.000 0.367 64 F C -0.210 175.786 175.800 0.327 0.000 1.115 64 F CA -0.560 57.596 58.000 0.259 0.000 1.116 64 F CB 0.703 39.850 39.000 0.245 0.000 1.230 64 F HN 0.235 nan 8.300 nan 0.000 0.484 65 F N 4.962 125.023 119.950 0.185 0.000 2.427 65 F HA 0.420 4.912 4.527 -0.059 0.000 0.346 65 F C -0.262 175.586 175.800 0.079 0.000 1.120 65 F CA -0.906 57.160 58.000 0.110 0.000 1.033 65 F CB 0.825 39.813 39.000 -0.020 0.000 1.126 65 F HN 0.338 nan 8.300 nan 0.000 0.462 66 N N 6.632 124.991 118.700 -0.569 0.000 2.746 66 N HA 0.097 4.801 4.740 -0.060 0.000 0.250 66 N C 0.671 175.754 175.510 -0.712 0.000 1.146 66 N CA -0.098 52.675 53.050 -0.462 0.000 0.828 66 N CB 0.964 39.347 38.487 -0.173 0.000 1.158 66 N HN 0.914 nan 8.380 nan 0.000 0.519 67 K N 2.215 122.115 120.400 -0.834 0.000 2.032 67 K HA -0.116 4.168 4.320 -0.060 0.000 0.209 67 K C 1.733 178.208 176.600 -0.210 0.000 1.048 67 K CA 1.053 57.038 56.287 -0.503 0.000 0.927 67 K CB 0.121 32.526 32.500 -0.158 0.000 0.712 67 K HN 0.384 nan 8.250 nan 0.000 0.441 68 R N 0.443 120.850 120.500 -0.155 0.000 2.139 68 R HA -0.133 4.171 4.340 -0.060 0.000 0.243 68 R C 1.116 177.358 176.300 -0.096 0.000 1.145 68 R CA 1.798 57.846 56.100 -0.085 0.000 0.976 68 R CB 0.118 30.382 30.300 -0.060 0.000 0.866 68 R HN 0.341 nan 8.270 nan 0.000 0.449 69 E N -0.334 119.780 120.200 -0.143 0.000 2.489 69 E HA 0.022 4.336 4.350 -0.060 0.000 0.204 69 E C -0.289 176.190 176.600 -0.202 0.000 1.006 69 E CA -0.088 56.231 56.400 -0.134 0.000 0.936 69 E CB 0.682 30.319 29.700 -0.105 0.000 1.002 69 E HN 0.177 nan 8.360 nan 0.000 0.488 70 K N 1.347 121.573 120.400 -0.289 0.000 3.096 70 K HA -0.190 4.094 4.320 -0.060 0.000 0.266 70 K C -0.664 175.615 176.600 -0.535 0.000 1.043 70 K CA 0.771 56.736 56.287 -0.537 0.000 0.758 70 K CB -1.050 31.105 32.500 -0.575 0.000 1.260 70 K HN 0.059 nan 8.250 nan 0.000 0.481 71 K N 0.467 120.720 120.400 -0.244 0.000 2.422 71 K HA 0.624 4.908 4.320 -0.060 0.000 0.251 71 K C -0.707 176.023 176.600 0.217 0.000 0.933 71 K CA -0.950 55.329 56.287 -0.012 0.000 0.798 71 K CB 1.362 33.832 32.500 -0.050 0.000 1.238 71 K HN 0.088 nan 8.250 nan 0.000 0.428 72 F N -1.413 118.561 119.950 0.039 0.000 2.619 72 F HA 0.672 5.161 4.527 -0.063 0.000 0.308 72 F C -0.816 175.130 175.800 0.244 0.000 1.097 72 F CA -1.054 57.062 58.000 0.193 0.000 0.953 72 F CB 1.346 40.544 39.000 0.331 0.000 1.287 72 F HN 0.452 nan 8.300 nan 0.000 0.446 73 S N 2.085 117.946 115.700 0.269 0.000 2.627 73 S HA 0.852 5.286 4.470 -0.060 0.000 0.283 73 S C -1.936 172.651 174.600 -0.023 0.000 1.127 73 S CA -0.792 57.434 58.200 0.044 0.000 0.863 73 S CB 2.073 65.157 63.200 -0.193 0.000 1.121 73 S HN 1.127 nan 8.310 nan 0.000 0.479 74 L N 2.307 123.284 121.223 -0.409 0.000 2.313 74 L HA 0.578 4.882 4.340 -0.060 0.000 0.283 74 L C -1.172 175.352 176.870 -0.576 0.000 1.013 74 L CA -0.149 54.268 54.840 -0.705 0.000 0.816 74 L CB 0.928 41.994 42.059 -1.654 0.000 1.236 74 L HN 0.847 nan 8.230 nan 0.000 0.419 75 H N 6.359 125.326 119.070 -0.172 0.000 2.466 75 H HA 0.510 5.030 4.556 -0.059 0.000 0.338 75 H C -0.828 174.433 175.328 -0.112 0.000 1.091 75 H CA -0.393 55.574 56.048 -0.136 0.000 1.207 75 H CB 1.999 31.707 29.762 -0.090 0.000 1.466 75 H HN 0.544 nan 8.280 nan 0.000 0.493 76 I N 2.452 123.004 120.570 -0.031 0.000 2.411 76 I HA 0.337 4.471 4.170 -0.060 0.000 0.284 76 I C 0.261 176.295 176.117 -0.138 0.000 1.012 76 I CA -0.736 60.476 61.300 -0.147 0.000 1.119 76 I CB 1.439 39.340 38.000 -0.165 0.000 1.261 76 I HN 0.471 nan 8.210 nan 0.000 0.448 77 A N 4.010 126.729 122.820 -0.167 0.000 2.327 77 A HA 0.421 4.705 4.320 -0.060 0.000 0.283 77 A C 0.194 177.694 177.584 -0.140 0.000 1.127 77 A CA -0.169 51.795 52.037 -0.121 0.000 0.810 77 A CB 0.385 19.327 19.000 -0.097 0.000 1.066 77 A HN 0.866 nan 8.150 nan 0.000 0.492 78 D N 1.196 121.543 120.400 -0.088 0.000 3.038 78 D HA -0.145 4.459 4.640 -0.060 0.000 0.229 78 D C 0.123 176.370 176.300 -0.088 0.000 1.182 78 D CA 1.140 55.097 54.000 -0.070 0.000 0.852 78 D CB -1.091 39.667 40.800 -0.071 0.000 0.932 78 D HN 0.824 nan 8.370 nan 0.000 0.406 79 S N 1.692 117.355 115.700 -0.062 0.000 2.430 79 S HA 0.433 4.867 4.470 -0.060 0.000 0.282 79 S C 0.403 174.989 174.600 -0.023 0.000 1.186 79 S CA -0.855 57.313 58.200 -0.053 0.000 1.060 79 S CB 1.613 64.795 63.200 -0.029 0.000 0.966 79 S HN 0.354 nan 8.310 nan 0.000 0.501 80 Q N 2.909 122.695 119.800 -0.023 0.000 2.396 80 Q HA 0.357 4.661 4.340 -0.060 0.000 0.221 80 Q C -1.705 174.299 176.000 0.006 0.000 1.025 80 Q CA -1.901 53.898 55.803 -0.007 0.000 0.946 80 Q CB 0.237 28.971 28.738 -0.007 0.000 1.224 80 Q HN 0.354 nan 8.270 nan 0.000 0.539 81 P HA 0.018 nan 4.420 nan 0.000 0.225 81 P C 0.508 177.810 177.300 0.003 0.000 1.156 81 P CA 1.049 64.142 63.100 -0.013 0.000 0.787 81 P CB 0.330 32.012 31.700 -0.030 0.000 0.802 82 G N -0.330 108.473 108.800 0.006 0.000 2.511 82 G HA2 -0.135 3.789 3.960 -0.060 0.000 0.217 82 G HA3 -0.135 3.789 3.960 -0.060 0.000 0.217 82 G C 0.755 175.705 174.900 0.082 0.000 1.133 82 G CA 0.305 45.407 45.100 0.002 0.000 0.792 82 G HN 0.176 nan 8.290 nan 0.000 0.539 83 D N 1.042 121.519 120.400 0.129 0.000 2.504 83 D HA 0.120 4.724 4.640 -0.060 0.000 0.243 83 D C 0.249 176.698 176.300 0.249 0.000 1.203 83 D CA 0.256 54.403 54.000 0.244 0.000 0.847 83 D CB 0.250 41.193 40.800 0.238 0.000 0.973 83 D HN 0.024 nan 8.370 nan 0.000 0.490 84 S N 0.577 116.381 115.700 0.174 0.000 2.430 84 S HA 0.657 5.091 4.470 -0.060 0.000 0.289 84 S C 0.087 174.754 174.600 0.112 0.000 1.143 84 S CA -0.555 57.721 58.200 0.126 0.000 1.067 84 S CB 1.473 64.710 63.200 0.062 0.000 0.964 84 S HN 0.348 nan 8.310 nan 0.000 0.485 85 A N 2.873 125.676 122.820 -0.029 0.000 2.597 85 A HA 0.644 4.928 4.320 -0.060 0.000 0.292 85 A C -0.399 176.905 177.584 -0.466 0.000 1.057 85 A CA -0.956 50.932 52.037 -0.247 0.000 0.674 85 A CB 0.559 19.268 19.000 -0.484 0.000 1.278 85 A HN 0.481 nan 8.150 nan 0.000 0.416 86 T N 1.786 116.085 114.554 -0.424 0.000 2.870 86 T HA 0.446 4.760 4.350 -0.060 0.000 0.300 86 T C -0.941 173.324 174.700 -0.725 0.000 0.989 86 T CA 1.054 62.860 62.100 -0.489 0.000 1.139 86 T CB -0.344 68.225 68.868 -0.499 0.000 0.920 86 T HN 0.320 nan 8.240 nan 0.000 0.537 87 Y N 2.325 122.419 120.300 -0.342 0.000 2.331 87 Y HA 0.505 5.019 4.550 -0.061 0.000 0.338 87 Y C -0.410 175.432 175.900 -0.097 0.000 0.976 87 Y CA -1.297 56.733 58.100 -0.117 0.000 1.137 87 Y CB 0.860 39.371 38.460 0.085 0.000 1.172 87 Y HN 0.516 nan 8.280 nan 0.000 0.478 88 F N 2.836 123.064 119.950 0.464 0.000 2.426 88 F HA 0.483 4.984 4.527 -0.044 0.000 0.348 88 F C 0.135 176.116 175.800 0.303 0.000 1.124 88 F CA -1.511 56.703 58.000 0.357 0.000 1.008 88 F CB 0.858 40.050 39.000 0.319 0.000 1.139 88 F HN 0.515 nan 8.300 nan 0.000 0.452 89 c N 1.742 120.405 118.600 0.105 0.000 2.370 89 c HA 0.998 5.532 4.570 -0.060 0.000 0.354 89 c C -0.031 173.932 174.090 -0.211 0.000 1.218 89 c CA -0.491 55.463 56.329 -0.624 0.000 2.154 89 c CB 0.291 42.014 42.510 -1.312 0.000 2.391 89 c HN 1.076 nan 8.230 nan 0.000 0.540 90 A N 1.845 124.493 122.820 -0.288 0.000 2.527 90 A HA 0.998 5.282 4.320 -0.060 0.000 0.293 90 A C -0.626 176.754 177.584 -0.340 0.000 1.117 90 A CA -0.105 51.718 52.037 -0.356 0.000 0.723 90 A CB 1.366 19.967 19.000 -0.665 0.000 1.313 90 A HN 2.437 nan 8.150 nan 0.000 0.411 91 A N 0.179 122.692 122.820 -0.511 0.000 2.374 91 A HA 0.825 5.109 4.320 -0.060 0.000 0.305 91 A C -0.456 176.722 177.584 -0.678 0.000 1.053 91 A CA -0.093 51.382 52.037 -0.937 0.000 0.726 91 A CB 1.446 19.526 19.000 -1.533 0.000 1.229 91 A HN 1.712 nan 8.150 nan 0.000 0.431 92 S N 1.072 116.516 115.700 -0.427 0.000 2.548 92 S HA 0.795 5.228 4.470 -0.060 0.000 0.286 92 S C -1.520 173.163 174.600 0.138 0.000 1.098 92 S CA -0.403 57.820 58.200 0.038 0.000 0.930 92 S CB 1.243 64.483 63.200 0.067 0.000 1.070 92 S HN 0.953 nan 8.310 nan 0.000 0.480 98 R N 0.030 120.585 120.500 0.091 0.000 2.762 98 R HA 0.635 4.939 4.340 -0.060 0.000 0.271 98 R C -1.497 174.847 176.300 0.073 0.000 1.038 98 R CA -0.580 55.538 56.100 0.031 0.000 0.906 98 R CB 0.511 30.782 30.300 -0.047 0.000 1.259 98 R HN -0.100 nan 8.270 nan 0.000 0.457 99 I N 0.741 121.253 120.570 -0.097 0.000 2.498 99 I HA 0.479 4.612 4.170 -0.060 0.000 0.301 99 I C -0.746 175.150 176.117 -0.369 0.000 0.984 99 I CA -0.800 60.392 61.300 -0.180 0.000 1.204 99 I CB 1.068 38.836 38.000 -0.386 0.000 1.362 99 I HN 0.333 nan 8.210 nan 0.000 0.471 100 F N 4.005 123.721 119.950 -0.389 0.000 2.520 100 F HA 0.568 5.088 4.527 -0.012 0.000 0.322 100 F C -0.298 175.229 175.800 -0.454 0.000 1.103 100 F CA -0.534 57.312 58.000 -0.257 0.000 0.926 100 F CB 1.425 40.337 39.000 -0.146 0.000 1.154 100 F HN 0.145 nan 8.300 nan 0.000 0.453 101 F N 0.117 120.049 119.950 -0.031 0.000 2.585 101 F HA 0.831 5.306 4.527 -0.087 0.000 0.350 101 F C 0.777 176.579 175.800 0.003 0.000 1.074 101 F CA -0.860 57.089 58.000 -0.086 0.000 1.032 101 F CB 1.203 40.035 39.000 -0.280 0.000 1.330 101 F HN 0.502 nan 8.300 nan 0.000 0.495 102 G N -0.704 108.269 108.800 0.290 0.000 2.597 102 G HA2 0.232 4.156 3.960 -0.060 0.000 0.317 102 G HA3 0.232 4.156 3.960 -0.060 0.000 0.317 102 G C -0.042 175.035 174.900 0.295 0.000 1.230 102 G CA -0.554 44.684 45.100 0.231 0.000 0.996 102 G HN 0.581 nan 8.290 nan 0.000 0.490 103 D N -0.028 120.504 120.400 0.220 0.000 2.220 103 D HA -0.034 4.570 4.640 -0.060 0.000 0.198 103 D C 1.473 177.962 176.300 0.315 0.000 1.001 103 D CA 2.136 56.263 54.000 0.212 0.000 0.875 103 D CB -0.092 40.790 40.800 0.136 0.000 0.921 103 D HN 1.082 nan 8.370 nan 0.000 0.454 104 G N -0.522 108.482 108.800 0.341 0.000 2.719 104 G HA2 -0.140 3.784 3.960 -0.060 0.000 0.686 104 G HA3 -0.140 3.784 3.960 -0.060 0.000 0.686 104 G C -0.608 174.307 174.900 0.024 0.000 1.201 104 G CA -0.402 44.777 45.100 0.132 0.000 0.768 104 G HN 0.089 nan 8.290 nan 0.000 0.629 105 T N 1.723 116.265 114.554 -0.020 0.000 2.809 105 T HA 0.522 4.836 4.350 -0.060 0.000 0.284 105 T C 0.228 174.934 174.700 0.010 0.000 0.992 105 T CA -0.363 61.765 62.100 0.047 0.000 0.957 105 T CB 1.681 70.626 68.868 0.130 0.000 0.942 105 T HN 0.709 nan 8.240 nan 0.000 0.439 106 Q N 3.849 123.646 119.800 -0.005 0.000 2.441 106 Q HA 0.388 4.692 4.340 -0.060 0.000 0.234 106 Q C -0.885 175.136 176.000 0.035 0.000 1.078 106 Q CA -0.699 55.092 55.803 -0.019 0.000 0.907 106 Q CB 0.303 29.028 28.738 -0.022 0.000 1.269 106 Q HN 0.491 nan 8.270 nan 0.000 0.502 107 L N 4.630 125.909 121.223 0.094 0.000 2.326 107 L HA 0.414 4.717 4.340 -0.060 0.000 0.278 107 L C -1.261 175.647 176.870 0.064 0.000 1.092 107 L CA -0.077 54.834 54.840 0.118 0.000 0.810 107 L CB 1.623 43.842 42.059 0.266 0.000 1.153 107 L HN 0.412 nan 8.230 nan 0.000 0.439 108 V N 5.892 125.819 119.914 0.021 0.000 2.498 108 V HA 0.266 4.350 4.120 -0.060 0.000 0.283 108 V C -0.594 175.461 176.094 -0.064 0.000 1.015 108 V CA -0.676 61.612 62.300 -0.020 0.000 0.867 108 V CB 1.671 33.469 31.823 -0.042 0.000 1.025 108 V HN 0.473 nan 8.190 nan 0.000 0.441 109 V N 5.393 125.275 119.914 -0.054 0.000 2.339 109 V HA 0.258 4.342 4.120 -0.060 0.000 0.261 109 V C 0.659 176.660 176.094 -0.155 0.000 1.058 109 V CA -0.666 61.580 62.300 -0.089 0.000 0.897 109 V CB 0.866 32.672 31.823 -0.029 0.000 1.052 109 V HN 0.755 nan 8.190 nan 0.000 0.480 110 K N 7.493 127.708 120.400 -0.309 0.000 2.451 110 K HA 0.166 4.450 4.320 -0.060 0.000 0.280 110 K C -2.210 174.229 176.600 -0.268 0.000 1.020 110 K CA -0.976 55.054 56.287 -0.429 0.000 1.008 110 K CB 0.526 32.447 32.500 -0.963 0.000 0.917 110 K HN 0.430 nan 8.250 nan 0.000 0.478 111 P HA -0.018 nan 4.420 nan 0.000 0.274 111 P C -1.060 176.279 177.300 0.065 0.000 1.231 111 P CA -0.467 62.605 63.100 -0.046 0.000 0.790 111 P CB 0.509 32.168 31.700 -0.068 0.000 0.951 112 N N 2.965 121.741 118.700 0.126 0.000 2.739 112 N HA 0.043 4.747 4.740 -0.060 0.000 0.266 112 N C 0.069 175.634 175.510 0.091 0.000 1.168 112 N CA -0.268 52.893 53.050 0.185 0.000 1.055 112 N CB -0.299 38.266 38.487 0.130 0.000 1.393 112 N HN 0.246 nan 8.380 nan 0.000 0.514 113 I N 1.928 122.552 120.570 0.089 0.000 2.907 113 I HA -0.144 3.990 4.170 -0.060 0.000 0.285 113 I C 1.630 177.759 176.117 0.020 0.000 1.189 113 I CA 0.571 61.878 61.300 0.012 0.000 1.376 113 I CB 0.254 38.242 38.000 -0.018 0.000 1.420 113 I HN 0.574 nan 8.210 nan 0.000 0.544 114 Q N 7.086 126.889 119.800 0.004 0.000 1.965 114 Q HA -0.082 4.222 4.340 -0.060 0.000 0.200 114 Q C 0.064 176.066 176.000 0.004 0.000 0.981 114 Q CA 1.870 57.676 55.803 0.005 0.000 0.834 114 Q CB 0.152 28.891 28.738 0.000 0.000 0.900 114 Q HN 0.690 nan 8.270 nan 0.000 0.426 115 N N 1.130 119.830 118.700 0.000 0.000 2.626 115 N HA 0.360 5.064 4.740 -0.060 0.000 0.249 115 N C -2.701 172.811 175.510 0.005 0.000 1.021 115 N CA -1.413 51.642 53.050 0.007 0.000 0.886 115 N CB 1.689 40.181 38.487 0.009 0.000 1.149 115 N HN 0.138 nan 8.380 nan 0.000 0.517 116 P HA 0.020 nan 4.420 nan 0.000 0.268 116 P C -0.449 176.860 177.300 0.015 0.000 1.208 116 P CA 0.127 63.232 63.100 0.008 0.000 0.777 116 P CB 0.690 32.405 31.700 0.026 0.000 0.875 117 E N 1.074 121.279 120.200 0.009 0.000 3.423 117 E HA 0.105 4.419 4.350 -0.060 0.000 0.289 117 E C -2.538 174.075 176.600 0.020 0.000 1.111 117 E CA -1.133 55.281 56.400 0.023 0.000 1.182 117 E CB 0.267 29.988 29.700 0.035 0.000 1.283 117 E HN 0.301 nan 8.360 nan 0.000 0.392 118 P HA 0.045 nan 4.420 nan 0.000 0.261 118 P C -0.786 176.551 177.300 0.061 0.000 1.165 118 P CA 0.478 63.624 63.100 0.077 0.000 0.759 118 P CB 0.991 32.727 31.700 0.059 0.000 0.772 119 A N 3.238 126.106 122.820 0.080 0.000 2.459 119 A HA 0.469 4.753 4.320 -0.060 0.000 0.296 119 A C -0.706 176.821 177.584 -0.095 0.000 1.039 119 A CA -0.575 51.370 52.037 -0.153 0.000 0.698 119 A CB 1.537 20.302 19.000 -0.393 0.000 1.261 119 A HN 0.241 nan 8.150 nan 0.000 0.405 120 V N 3.987 123.785 119.914 -0.194 0.000 2.260 120 V HA 0.215 4.298 4.120 -0.060 0.000 0.262 120 V C -0.575 175.463 176.094 -0.094 0.000 1.163 120 V CA -0.360 61.910 62.300 -0.050 0.000 1.194 120 V CB -1.436 30.348 31.823 -0.064 0.000 1.339 120 V HN 0.748 nan 8.190 nan 0.000 0.492 121 Y N 0.887 121.266 120.300 0.132 0.000 2.321 121 Y HA 0.261 4.775 4.550 -0.060 0.000 0.353 121 Y C 0.853 176.825 175.900 0.121 0.000 1.276 121 Y CA 0.063 58.227 58.100 0.106 0.000 1.545 121 Y CB 0.335 38.851 38.460 0.093 0.000 1.377 121 Y HN 0.441 nan 8.280 nan 0.000 0.650 122 Q N 1.299 121.281 119.800 0.303 0.000 2.304 122 Q HA 0.404 4.708 4.340 -0.060 0.000 0.270 122 Q C -2.081 174.026 176.000 0.179 0.000 1.035 122 Q CA -0.819 55.125 55.803 0.235 0.000 0.781 122 Q CB 1.025 29.893 28.738 0.216 0.000 1.261 122 Q HN 0.471 nan 8.270 nan 0.000 0.444 123 L N 3.258 124.569 121.223 0.148 0.000 2.307 123 L HA 0.526 4.830 4.340 -0.060 0.000 0.282 123 L C -0.151 176.753 176.870 0.057 0.000 1.051 123 L CA -0.167 54.724 54.840 0.084 0.000 0.804 123 L CB 1.110 43.205 42.059 0.061 0.000 1.197 123 L HN 0.651 nan 8.230 nan 0.000 0.431 124 K N 2.341 122.762 120.400 0.036 0.000 2.164 124 K HA 0.405 4.689 4.320 -0.060 0.000 0.258 124 K C -0.741 175.858 176.600 -0.001 0.000 0.951 124 K CA -0.751 55.549 56.287 0.021 0.000 0.844 124 K CB 1.835 34.350 32.500 0.026 0.000 1.099 124 K HN 0.559 nan 8.250 nan 0.000 0.435 125 D N 2.933 123.325 120.400 -0.013 0.000 2.408 125 D HA 0.125 4.729 4.640 -0.060 0.000 0.243 125 D C -2.102 174.185 176.300 -0.023 0.000 1.075 125 D CA -1.817 52.167 54.000 -0.026 0.000 0.832 125 D CB 1.791 42.564 40.800 -0.045 0.000 1.162 125 D HN 0.240 nan 8.370 nan 0.000 0.515 126 P HA 0.041 nan 4.420 nan 0.000 0.263 126 P C 0.447 177.733 177.300 -0.023 0.000 1.386 126 P CA -0.043 63.047 63.100 -0.018 0.000 0.797 126 P CB 0.619 32.309 31.700 -0.016 0.000 1.381 127 R N -0.185 120.297 120.500 -0.030 0.000 1.756 127 R HA 0.274 4.578 4.340 -0.060 0.000 0.130 127 R C 1.378 177.658 176.300 -0.033 0.000 2.102 127 R CA -0.027 56.052 56.100 -0.035 0.000 1.775 127 R CB -0.923 29.348 30.300 -0.048 0.000 1.379 127 R HN 0.076 nan 8.270 nan 0.000 0.484 128 S N 1.709 117.383 115.700 -0.042 0.000 2.700 128 S HA -0.085 4.349 4.470 -0.060 0.000 0.250 128 S C 1.414 175.997 174.600 -0.028 0.000 1.355 128 S CA 0.161 58.338 58.200 -0.037 0.000 0.970 128 S CB 0.070 63.240 63.200 -0.050 0.000 0.975 128 S HN 0.357 nan 8.310 nan 0.000 0.563 129 Q N 1.123 120.909 119.800 -0.024 0.000 1.900 129 Q HA 0.147 4.451 4.340 -0.060 0.000 0.322 129 Q C -0.285 175.705 176.000 -0.018 0.000 0.959 129 Q CA 0.139 55.934 55.803 -0.014 0.000 0.866 129 Q CB -1.161 27.573 28.738 -0.007 0.000 1.196 129 Q HN 0.738 nan 8.270 nan 0.000 0.458 130 D N 1.533 121.920 120.400 -0.021 0.000 2.950 130 D HA -0.082 4.522 4.640 -0.060 0.000 0.265 130 D C -0.004 176.261 176.300 -0.059 0.000 1.405 130 D CA 0.494 54.474 54.000 -0.034 0.000 0.998 130 D CB 0.530 41.298 40.800 -0.053 0.000 1.154 130 D HN 0.251 nan 8.370 nan 0.000 0.586 131 S N 2.558 118.243 115.700 -0.025 0.000 2.392 131 S HA -0.275 4.159 4.470 -0.060 0.000 0.225 131 S C 1.604 176.172 174.600 -0.054 0.000 1.041 131 S CA 1.752 59.943 58.200 -0.016 0.000 1.100 131 S CB -1.090 62.129 63.200 0.031 0.000 1.029 131 S HN 1.010 nan 8.310 nan 0.000 0.424 132 T N 0.978 115.493 114.554 -0.065 0.000 11.382 132 T HA -0.347 3.967 4.350 -0.060 0.000 0.352 132 T C 0.195 174.882 174.700 -0.021 0.000 1.491 132 T CA 0.553 62.500 62.100 -0.254 0.000 1.964 132 T CB -1.661 66.662 68.868 -0.909 0.000 2.276 132 T HN 1.231 nan 8.240 nan 0.000 0.335 133 L N -0.221 120.969 121.223 -0.056 0.000 3.177 133 L HA -0.095 4.209 4.340 -0.060 0.000 0.640 133 L C 0.189 177.208 176.870 0.249 0.000 1.018 133 L CA 0.504 55.426 54.840 0.137 0.000 1.288 133 L CB -2.055 40.028 42.059 0.041 0.000 1.594 133 L HN 1.173 nan 8.230 nan 0.000 0.796 134 c N 5.589 124.405 118.600 0.361 0.000 2.370 134 c HA 0.567 5.101 4.570 -0.060 0.000 0.354 134 c C 0.831 175.091 174.090 0.282 0.000 1.218 134 c CA -0.689 55.832 56.329 0.321 0.000 2.154 134 c CB 1.316 44.012 42.510 0.309 0.000 2.391 134 c HN 0.667 nan 8.230 nan 0.000 0.540 135 L N 4.291 125.680 121.223 0.277 0.000 2.506 135 L HA 0.446 4.750 4.340 -0.060 0.000 0.247 135 L C -0.479 176.585 176.870 0.324 0.000 1.141 135 L CA -0.142 54.867 54.840 0.282 0.000 0.973 135 L CB -0.514 41.702 42.059 0.261 0.000 1.319 135 L HN 0.608 nan 8.230 nan 0.000 0.455 136 F N 2.936 122.958 119.950 0.120 0.000 2.578 136 F HA 0.490 4.981 4.527 -0.060 0.000 0.376 136 F C 0.448 176.396 175.800 0.247 0.000 1.085 136 F CA 0.558 58.595 58.000 0.062 0.000 1.260 136 F CB 0.461 39.398 39.000 -0.106 0.000 1.095 136 F HN 0.535 nan 8.300 nan 0.000 0.573 137 T N 3.270 117.810 114.554 -0.023 0.000 2.739 137 T HA 0.316 4.629 4.350 -0.060 0.000 0.303 137 T C -0.499 174.171 174.700 -0.050 0.000 1.389 137 T CA 0.112 62.224 62.100 0.020 0.000 1.001 137 T CB 0.974 69.908 68.868 0.110 0.000 1.436 137 T HN 0.602 nan 8.240 nan 0.000 0.500 138 D N -0.589 119.723 120.400 -0.148 0.000 3.028 138 D HA -0.165 4.439 4.640 -0.060 0.000 0.211 138 D C 0.229 176.410 176.300 -0.198 0.000 1.136 138 D CA 1.844 55.751 54.000 -0.156 0.000 0.987 138 D CB -1.706 39.078 40.800 -0.026 0.000 1.128 138 D HN 0.550 nan 8.370 nan 0.000 0.406 139 F N -0.115 119.615 119.950 -0.367 0.000 2.408 139 F HA 0.451 4.942 4.527 -0.060 0.000 0.303 139 F C 0.945 176.655 175.800 -0.150 0.000 1.268 139 F CA -0.791 57.032 58.000 -0.294 0.000 1.218 139 F CB 0.497 39.199 39.000 -0.496 0.000 1.283 139 F HN -0.238 nan 8.300 nan 0.000 0.545 140 D N -0.435 119.986 120.400 0.036 0.000 2.340 140 D HA 0.180 4.784 4.640 -0.060 0.000 0.251 140 D C 0.678 177.031 176.300 0.089 0.000 1.080 140 D CA -0.245 53.766 54.000 0.019 0.000 0.971 140 D CB 2.011 42.886 40.800 0.126 0.000 1.137 140 D HN 0.636 nan 8.370 nan 0.000 0.475 141 S N 1.056 116.818 115.700 0.104 0.000 2.474 141 S HA -0.184 4.250 4.470 -0.060 0.000 0.235 141 S C 1.521 176.278 174.600 0.261 0.000 0.997 141 S CA 0.721 58.962 58.200 0.068 0.000 0.949 141 S CB 0.062 63.140 63.200 -0.203 0.000 0.766 141 S HN 0.482 nan 8.310 nan 0.000 0.517 142 Q N 1.706 121.784 119.800 0.462 0.000 1.967 142 Q HA -0.006 4.298 4.340 -0.060 0.000 0.202 142 Q C 0.420 176.588 176.000 0.279 0.000 0.985 142 Q CA 1.218 57.267 55.803 0.412 0.000 0.839 142 Q CB -0.411 28.497 28.738 0.282 0.000 0.906 142 Q HN 0.505 nan 8.270 nan 0.000 0.423 143 I N 2.125 122.858 120.570 0.271 0.000 2.752 143 I HA -0.052 4.082 4.170 -0.060 0.000 0.287 143 I C -0.051 176.213 176.117 0.245 0.000 1.188 143 I CA -0.139 61.300 61.300 0.232 0.000 1.427 143 I CB 0.202 38.348 38.000 0.243 0.000 1.365 143 I HN 0.284 nan 8.210 nan 0.000 0.585 144 N N 4.853 123.648 118.700 0.158 0.000 2.456 144 N HA 0.302 5.006 4.740 -0.060 0.000 0.296 144 N C -0.796 174.765 175.510 0.086 0.000 1.102 144 N CA -0.564 52.567 53.050 0.135 0.000 0.924 144 N CB 2.151 40.693 38.487 0.091 0.000 1.186 144 N HN 0.199 nan 8.380 nan 0.000 0.492 145 V N 3.922 123.895 119.914 0.098 0.000 2.405 145 V HA 0.152 4.236 4.120 -0.060 0.000 0.264 145 V C -1.306 174.794 176.094 0.009 0.000 1.048 145 V CA -1.069 61.259 62.300 0.047 0.000 0.966 145 V CB 0.172 32.064 31.823 0.115 0.000 1.015 145 V HN 0.595 nan 8.190 nan 0.000 0.477 146 P HA 0.213 nan 4.420 nan 0.000 0.273 146 P C -0.837 176.435 177.300 -0.047 0.000 1.258 146 P CA -0.338 62.732 63.100 -0.049 0.000 0.802 146 P CB 0.771 32.421 31.700 -0.083 0.000 1.040 147 K N 0.256 120.622 120.400 -0.058 0.000 2.637 147 K HA 0.296 4.580 4.320 -0.060 0.000 0.248 147 K C -0.628 175.915 176.600 -0.094 0.000 0.971 147 K CA -0.357 55.886 56.287 -0.073 0.000 0.858 147 K CB 1.385 33.847 32.500 -0.062 0.000 1.170 147 K HN 0.334 nan 8.250 nan 0.000 0.443 148 T N 3.386 117.870 114.554 -0.116 0.000 2.901 148 T HA 0.161 4.475 4.350 -0.060 0.000 0.301 148 T C 1.613 176.227 174.700 -0.143 0.000 1.012 148 T CA 0.069 62.096 62.100 -0.121 0.000 1.135 148 T CB 0.427 69.223 68.868 -0.121 0.000 0.936 148 T HN 0.382 nan 8.240 nan 0.000 0.539 149 M N 1.548 121.080 119.600 -0.115 0.000 2.628 149 M HA 0.077 4.521 4.480 -0.060 0.000 0.232 149 M C 0.653 176.882 176.300 -0.119 0.000 1.128 149 M CA 0.501 55.734 55.300 -0.113 0.000 1.040 149 M CB 0.124 32.677 32.600 -0.080 0.000 1.608 149 M HN 0.499 nan 8.290 nan 0.000 0.507 150 E N 0.513 120.636 120.200 -0.128 0.000 2.257 150 E HA 0.089 4.403 4.350 -0.060 0.000 0.278 150 E C 0.546 177.052 176.600 -0.157 0.000 1.049 150 E CA -0.072 56.262 56.400 -0.111 0.000 0.876 150 E CB 1.229 30.880 29.700 -0.082 0.000 1.035 150 E HN 0.151 nan 8.360 nan 0.000 0.419 151 S N 2.191 117.823 115.700 -0.114 0.000 2.442 151 S HA -0.106 4.328 4.470 -0.060 0.000 0.236 151 S C 1.472 176.031 174.600 -0.069 0.000 1.007 151 S CA 1.114 59.246 58.200 -0.113 0.000 0.965 151 S CB 0.149 63.322 63.200 -0.046 0.000 0.773 151 S HN 0.681 nan 8.310 nan 0.000 0.504 152 G N 0.785 109.569 108.800 -0.027 0.000 3.523 152 G HA2 0.327 4.251 3.960 -0.060 0.000 0.270 152 G HA3 0.327 4.251 3.960 -0.060 0.000 0.270 152 G C -0.269 174.658 174.900 0.045 0.000 1.134 152 G CA -0.182 44.950 45.100 0.053 0.000 0.825 152 G HN 0.335 nan 8.290 nan 0.000 0.534 153 T N 0.698 115.199 114.554 -0.088 0.000 3.031 153 T HA 0.455 4.769 4.350 -0.060 0.000 0.305 153 T C -1.409 173.063 174.700 -0.379 0.000 0.985 153 T CA -0.390 61.632 62.100 -0.129 0.000 1.008 153 T CB 1.300 70.124 68.868 -0.072 0.000 1.005 153 T HN 0.014 nan 8.240 nan 0.000 0.444 154 F N 2.692 122.306 119.950 -0.561 0.000 2.443 154 F HA 0.678 5.168 4.527 -0.060 0.000 0.335 154 F C 0.256 175.705 175.800 -0.584 0.000 1.104 154 F CA -1.297 56.312 58.000 -0.651 0.000 1.013 154 F CB 1.165 39.554 39.000 -1.018 0.000 1.136 154 F HN 0.354 nan 8.300 nan 0.000 0.470 155 I N 2.462 122.917 120.570 -0.192 0.000 2.466 155 I HA 0.310 4.444 4.170 -0.060 0.000 0.289 155 I C -0.124 176.009 176.117 0.027 0.000 1.026 155 I CA -0.752 60.510 61.300 -0.063 0.000 1.078 155 I CB 2.210 40.178 38.000 -0.053 0.000 1.249 155 I HN 0.611 nan 8.210 nan 0.000 0.429 156 T N 0.599 115.226 114.554 0.120 0.000 2.847 156 T HA 0.354 4.668 4.350 -0.060 0.000 0.279 156 T C -0.121 174.657 174.700 0.130 0.000 0.984 156 T CA -0.865 61.329 62.100 0.157 0.000 0.988 156 T CB 1.292 70.298 68.868 0.229 0.000 1.040 156 T HN 0.346 nan 8.240 nan 0.000 0.528 157 D N 0.332 120.804 120.400 0.119 0.000 2.411 157 D HA 0.183 4.787 4.640 -0.060 0.000 0.251 157 D C 0.293 176.674 176.300 0.135 0.000 1.201 157 D CA -0.574 53.491 54.000 0.109 0.000 0.996 157 D CB 0.558 41.406 40.800 0.080 0.000 1.101 157 D HN 0.493 nan 8.370 nan 0.000 0.504 158 K N 0.570 121.054 120.400 0.140 0.000 2.451 158 K HA 0.071 4.355 4.320 -0.060 0.000 0.280 158 K C -0.973 175.675 176.600 0.080 0.000 1.020 158 K CA 0.349 56.733 56.287 0.162 0.000 1.008 158 K CB -0.040 32.552 32.500 0.154 0.000 0.917 158 K HN 0.391 nan 8.250 nan 0.000 0.478 159 T N 2.407 116.998 114.554 0.062 0.000 2.949 159 T HA 0.214 4.528 4.350 -0.060 0.000 0.300 159 T C -0.253 174.429 174.700 -0.029 0.000 0.988 159 T CA -0.838 61.274 62.100 0.020 0.000 0.993 159 T CB 1.403 70.299 68.868 0.046 0.000 0.984 159 T HN 0.253 nan 8.240 nan 0.000 0.442 160 V N 4.381 124.260 119.914 -0.058 0.000 2.715 160 V HA 0.320 4.404 4.120 -0.060 0.000 0.299 160 V C 0.193 176.250 176.094 -0.062 0.000 1.054 160 V CA -0.666 61.581 62.300 -0.087 0.000 1.077 160 V CB 1.177 32.945 31.823 -0.092 0.000 0.972 160 V HN 0.704 nan 8.190 nan 0.000 0.484 161 L N 4.251 125.432 121.223 -0.071 0.000 2.365 161 L HA 0.652 4.956 4.340 -0.060 0.000 0.273 161 L C -1.046 175.793 176.870 -0.052 0.000 1.000 161 L CA -0.164 54.646 54.840 -0.050 0.000 0.819 161 L CB 1.773 43.807 42.059 -0.041 0.000 1.284 161 L HN 0.707 nan 8.230 nan 0.000 0.418 162 D N 5.336 125.710 120.400 -0.044 0.000 2.375 162 D HA 0.447 5.051 4.640 -0.060 0.000 0.247 162 D C -0.498 175.781 176.300 -0.035 0.000 1.061 162 D CA -0.266 53.709 54.000 -0.041 0.000 0.834 162 D CB 1.705 42.479 40.800 -0.043 0.000 1.247 162 D HN 0.497 nan 8.370 nan 0.000 0.489 163 M N 2.034 121.615 119.600 -0.032 0.000 2.792 163 M HA 0.299 4.743 4.480 -0.060 0.000 0.294 163 M C 1.241 177.527 176.300 -0.024 0.000 1.215 163 M CA -0.695 54.589 55.300 -0.026 0.000 0.883 163 M CB 1.642 34.227 32.600 -0.024 0.000 1.620 163 M HN 0.205 nan 8.290 nan 0.000 0.511 164 K N 0.078 120.465 120.400 -0.021 0.000 2.379 164 K HA 0.247 4.531 4.320 -0.060 0.000 0.194 164 K C 0.549 177.140 176.600 -0.016 0.000 1.031 164 K CA -0.053 56.223 56.287 -0.018 0.000 1.037 164 K CB 0.200 32.690 32.500 -0.017 0.000 0.824 164 K HN 0.673 nan 8.250 nan 0.000 0.516 165 A N 1.368 124.179 122.820 -0.015 0.000 2.483 165 A HA 0.057 4.341 4.320 -0.060 0.000 0.238 165 A C 1.221 178.797 177.584 -0.012 0.000 1.070 165 A CA -0.179 51.850 52.037 -0.013 0.000 0.770 165 A CB 0.135 19.128 19.000 -0.012 0.000 1.008 165 A HN 0.162 nan 8.150 nan 0.000 0.497 166 M N 0.637 120.231 119.600 -0.010 0.000 3.446 166 M HA -0.264 4.180 4.480 -0.060 0.000 0.274 166 M C 0.619 176.913 176.300 -0.010 0.000 0.990 166 M CA 2.747 58.041 55.300 -0.009 0.000 1.024 166 M CB -0.444 32.152 32.600 -0.006 0.000 1.308 166 M HN 0.831 nan 8.290 nan 0.000 0.564 167 D N -0.089 120.305 120.400 -0.010 0.000 2.358 167 D HA 0.436 5.040 4.640 -0.060 0.000 0.253 167 D C -1.565 174.727 176.300 -0.014 0.000 1.288 167 D CA -0.127 53.867 54.000 -0.011 0.000 0.950 167 D CB 1.037 41.832 40.800 -0.008 0.000 1.197 167 D HN 0.093 nan 8.370 nan 0.000 0.550 168 S N 2.900 118.589 115.700 -0.019 0.000 2.540 168 S HA 0.641 5.075 4.470 -0.060 0.000 0.275 168 S C -0.781 173.799 174.600 -0.033 0.000 1.123 168 S CA -0.917 57.269 58.200 -0.025 0.000 0.907 168 S CB 2.053 65.239 63.200 -0.023 0.000 1.081 168 S HN 0.363 nan 8.310 nan 0.000 0.476 169 K N 2.129 122.502 120.400 -0.045 0.000 2.788 169 K HA 0.104 4.388 4.320 -0.060 0.000 0.247 169 K C -0.798 175.746 176.600 -0.092 0.000 1.442 169 K CA 0.041 56.292 56.287 -0.060 0.000 0.859 169 K CB -0.053 32.417 32.500 -0.050 0.000 1.359 169 K HN 0.782 nan 8.250 nan 0.000 0.502 170 S N 0.418 116.057 115.700 -0.103 0.000 2.616 170 S HA 0.403 4.837 4.470 -0.060 0.000 0.277 170 S C 0.400 174.869 174.600 -0.218 0.000 1.234 170 S CA -0.576 57.528 58.200 -0.160 0.000 1.028 170 S CB 1.383 64.514 63.200 -0.115 0.000 0.988 170 S HN 0.480 nan 8.310 nan 0.000 0.522 171 N N 0.218 118.679 118.700 -0.398 0.000 2.318 171 N HA 0.712 5.416 4.740 -0.060 0.000 0.283 171 N C 0.237 175.599 175.510 -0.246 0.000 1.306 171 N CA 0.119 52.889 53.050 -0.465 0.000 0.941 171 N CB 0.073 37.910 38.487 -1.082 0.000 1.059 171 N HN 1.030 nan 8.380 nan 0.000 0.496 172 G N -2.206 106.542 108.800 -0.087 0.000 2.377 172 G HA2 0.542 4.466 3.960 -0.060 0.000 0.297 172 G HA3 0.542 4.466 3.960 -0.060 0.000 0.297 172 G C -2.164 172.912 174.900 0.293 0.000 1.547 172 G CA -0.152 45.038 45.100 0.151 0.000 0.833 172 G HN 0.641 nan 8.290 nan 0.000 0.583 173 A N 0.445 123.445 122.820 0.300 0.000 2.511 173 A HA 0.647 4.930 4.320 -0.060 0.000 0.292 173 A C -1.225 176.528 177.584 0.282 0.000 1.045 173 A CA -0.476 51.736 52.037 0.292 0.000 0.870 173 A CB 0.704 19.902 19.000 0.331 0.000 1.361 173 A HN 0.994 nan 8.150 nan 0.000 0.396 174 I N 1.749 122.486 120.570 0.278 0.000 2.385 174 I HA 0.683 4.817 4.170 -0.060 0.000 0.294 174 I C 0.629 176.980 176.117 0.390 0.000 0.988 174 I CA 0.190 61.691 61.300 0.336 0.000 1.265 174 I CB 1.882 40.090 38.000 0.346 0.000 1.388 174 I HN 0.860 nan 8.210 nan 0.000 0.480 175 A N 6.129 129.195 122.820 0.410 0.000 2.427 175 A HA 0.818 5.102 4.320 -0.060 0.000 0.298 175 A C -1.726 176.143 177.584 0.476 0.000 1.036 175 A CA -0.527 51.708 52.037 0.329 0.000 0.701 175 A CB 0.774 19.902 19.000 0.213 0.000 1.250 175 A HN 0.766 nan 8.150 nan 0.000 0.412 176 W N 1.433 122.832 121.300 0.166 0.000 3.107 176 W HA 0.820 5.444 4.660 -0.061 0.000 0.331 176 W C -0.632 175.907 176.519 0.035 0.000 1.204 176 W CA -0.627 56.721 57.345 0.005 0.000 1.184 176 W CB 0.945 30.372 29.460 -0.055 0.000 1.421 176 W HN 0.562 nan 8.180 nan 0.000 0.544 177 S N 0.669 116.350 115.700 -0.032 0.000 2.759 177 S HA 0.419 4.853 4.470 -0.060 0.000 0.310 177 S C -0.021 174.618 174.600 0.066 0.000 1.123 177 S CA -0.584 57.642 58.200 0.044 0.000 0.959 177 S CB 1.471 64.784 63.200 0.189 0.000 1.172 177 S HN 0.661 nan 8.310 nan 0.000 0.539 178 N N -0.488 118.265 118.700 0.088 0.000 2.116 178 N HA 0.195 4.899 4.740 -0.060 0.000 0.230 178 N C -0.815 174.733 175.510 0.064 0.000 1.326 178 N CA -0.242 52.856 53.050 0.080 0.000 0.867 178 N CB 0.525 39.075 38.487 0.105 0.000 1.174 178 N HN 0.200 nan 8.380 nan 0.000 0.506 179 Q N 0.604 120.449 119.800 0.074 0.000 2.353 179 Q HA 0.301 4.605 4.340 -0.060 0.000 0.275 179 Q C -0.292 175.764 176.000 0.093 0.000 1.029 179 Q CA 0.119 55.965 55.803 0.072 0.000 0.848 179 Q CB 2.375 31.151 28.738 0.062 0.000 1.390 179 Q HN 0.447 nan 8.270 nan 0.000 0.401 180 T N -0.948 113.651 114.554 0.076 0.000 1.917 180 T HA -0.278 4.036 4.350 -0.060 0.000 0.501 180 T C 0.675 175.445 174.700 0.116 0.000 0.847 180 T CA 0.859 63.006 62.100 0.079 0.000 1.965 180 T CB -1.312 67.591 68.868 0.058 0.000 1.321 180 T HN 0.665 nan 8.240 nan 0.000 0.483 181 S N 1.278 117.033 115.700 0.092 0.000 2.964 181 S HA 0.196 4.630 4.470 -0.060 0.000 0.356 181 S C -0.350 174.325 174.600 0.126 0.000 1.118 181 S CA -0.399 57.858 58.200 0.094 0.000 1.581 181 S CB -1.874 61.354 63.200 0.046 0.000 1.227 181 S HN 0.684 nan 8.310 nan 0.000 0.594 182 F N 5.568 125.532 119.950 0.023 0.000 2.405 182 F HA 0.533 5.024 4.527 -0.060 0.000 0.355 182 F C 0.395 176.208 175.800 0.022 0.000 1.121 182 F CA -0.417 57.599 58.000 0.026 0.000 1.112 182 F CB 1.235 40.262 39.000 0.045 0.000 1.126 182 F HN 0.410 nan 8.300 nan 0.000 0.481 183 T N 3.250 117.452 114.554 -0.586 0.000 3.198 183 T HA 0.301 4.615 4.350 -0.060 0.000 0.352 183 T C -0.439 173.971 174.700 -0.483 0.000 1.197 183 T CA -0.755 61.089 62.100 -0.427 0.000 1.427 183 T CB -0.935 67.822 68.868 -0.184 0.000 0.983 183 T HN 0.863 nan 8.240 nan 0.000 0.560 184 c N 2.070 120.299 118.600 -0.618 0.000 2.585 184 c HA 0.824 5.358 4.570 -0.060 0.000 0.406 184 c C 0.143 174.104 174.090 -0.215 0.000 1.312 184 c CA -0.152 55.948 56.329 -0.381 0.000 1.924 184 c CB -0.427 41.916 42.510 -0.279 0.000 2.578 184 c HN 0.984 nan 8.230 nan 0.000 0.580 185 Q N 2.305 121.989 119.800 -0.194 0.000 4.018 185 Q HA 0.252 4.556 4.340 -0.060 0.000 0.141 185 Q C -1.475 174.437 176.000 -0.147 0.000 0.839 185 Q CA 0.308 56.021 55.803 -0.149 0.000 0.928 185 Q CB 0.188 28.861 28.738 -0.109 0.000 1.522 185 Q HN 1.045 nan 8.270 nan 0.000 0.507 186 D N 1.708 121.990 120.400 -0.197 0.000 2.859 186 D HA 0.447 5.051 4.640 -0.060 0.000 0.223 186 D C 0.181 176.319 176.300 -0.269 0.000 1.218 186 D CA -0.555 53.331 54.000 -0.189 0.000 0.850 186 D CB 1.451 42.133 40.800 -0.196 0.000 1.656 186 D HN 0.395 nan 8.370 nan 0.000 0.484 187 I N -1.363 119.107 120.570 -0.166 0.000 4.887 187 I HA 0.215 4.349 4.170 -0.060 0.000 0.349 187 I C -0.197 175.782 176.117 -0.230 0.000 1.266 187 I CA -0.249 60.908 61.300 -0.239 0.000 1.376 187 I CB 0.303 38.205 38.000 -0.164 0.000 1.556 187 I HN 0.092 nan 8.210 nan 0.000 0.530 188 F N 0.000 119.913 119.950 -0.061 0.000 2.286 188 F HA 0.000 4.491 4.527 -0.060 0.000 0.279 188 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 188 F CB 0.000 39.001 39.000 0.001 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574