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 2qsd_1_D DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFGXXXX XXXXXXYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.269 176.300 -0.051 0.000 2.045 5 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 5 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 6 N N 1.097 119.756 118.700 -0.069 0.000 2.530 6 N HA 0.386 5.126 4.740 0.000 0.000 0.277 6 N C -0.209 175.204 175.510 -0.162 0.000 1.168 6 N CA -0.037 52.931 53.050 -0.136 0.000 0.979 6 N CB 1.543 39.886 38.487 -0.240 0.000 1.141 6 N HN 0.039 nan 8.380 nan 0.000 0.459 7 K N 1.081 121.332 120.400 -0.248 0.000 2.375 7 K HA 0.412 4.732 4.320 0.000 0.000 0.249 7 K C -1.374 174.983 176.600 -0.405 0.000 0.942 7 K CA -0.927 55.110 56.287 -0.417 0.000 0.806 7 K CB 2.012 33.931 32.500 -0.969 0.000 1.227 7 K HN 0.221 nan 8.250 nan 0.000 0.430 8 L N 3.152 124.229 121.223 -0.244 0.000 2.265 8 L HA 0.450 4.790 4.340 0.000 0.000 0.288 8 L C -1.547 175.214 176.870 -0.182 0.000 1.058 8 L CA 0.201 54.971 54.840 -0.115 0.000 0.809 8 L CB 0.007 42.079 42.059 0.021 0.000 1.179 8 L HN 0.431 nan 8.230 nan 0.000 0.429 9 F N 5.422 125.453 119.950 0.136 0.000 2.458 9 F HA 0.450 4.977 4.527 0.000 0.000 0.336 9 F C -0.171 175.650 175.800 0.036 0.000 1.114 9 F CA -0.640 57.436 58.000 0.127 0.000 0.987 9 F CB 1.683 40.700 39.000 0.027 0.000 1.130 9 F HN 0.330 nan 8.300 nan 0.000 0.458 10 L N 4.956 126.288 121.223 0.181 0.000 2.265 10 L HA 0.680 5.020 4.340 0.000 0.000 0.288 10 L C -1.235 175.652 176.870 0.029 0.000 1.058 10 L CA -0.427 54.282 54.840 -0.218 0.000 0.809 10 L CB 0.627 42.528 42.059 -0.262 0.000 1.179 10 L HN 0.400 nan 8.230 nan 0.000 0.429 11 V N 5.048 124.917 119.914 -0.075 0.000 2.540 11 V HA 0.271 4.391 4.120 0.000 0.000 0.302 11 V C -1.069 175.100 176.094 0.124 0.000 1.035 11 V CA -0.656 61.721 62.300 0.129 0.000 0.873 11 V CB 1.627 33.489 31.823 0.066 0.000 0.992 11 V HN 0.536 nan 8.190 nan 0.000 0.428 12 Y N 5.746 126.124 120.300 0.130 0.000 2.353 12 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 12 Y C -0.122 175.860 175.900 0.136 0.000 0.972 12 Y CA -0.848 57.332 58.100 0.133 0.000 1.157 12 Y CB 1.456 40.070 38.460 0.257 0.000 1.157 12 Y HN 0.536 nan 8.280 nan 0.000 0.495 13 V N 3.178 122.979 119.914 -0.189 0.000 2.919 13 V HA 1.080 5.201 4.120 0.000 0.000 0.316 13 V C -0.159 175.594 176.094 -0.569 0.000 1.077 13 V CA -0.486 61.597 62.300 -0.362 0.000 0.977 13 V CB 1.581 33.151 31.823 -0.421 0.000 1.039 13 V HN 0.952 nan 8.190 nan 0.000 0.441 14 G N -0.268 107.986 108.800 -0.909 0.000 2.612 14 G HA2 0.922 4.882 3.960 0.000 0.000 0.298 14 G HA3 0.922 4.882 3.960 0.000 0.000 0.298 14 G C -0.421 173.620 174.900 -1.432 0.000 1.336 14 G CA -0.259 44.173 45.100 -1.112 0.000 0.953 14 G HN 1.686 nan 8.290 nan 0.000 0.482 15 G N -1.404 106.908 108.800 -0.814 0.000 2.341 15 G HA2 0.614 4.574 3.960 0.000 0.000 0.299 15 G HA3 0.614 4.574 3.960 0.000 0.000 0.299 15 G C -1.016 173.889 174.900 0.009 0.000 1.274 15 G CA 0.462 45.310 45.100 -0.420 0.000 0.853 15 G HN 0.972 nan 8.290 nan 0.000 0.493 16 T N -1.412 113.212 114.554 0.118 0.000 2.905 16 T HA 0.882 5.232 4.350 0.000 0.000 0.283 16 T C -0.529 174.213 174.700 0.070 0.000 1.031 16 T CA 0.556 62.721 62.100 0.108 0.000 1.002 16 T CB 1.415 70.322 68.868 0.066 0.000 1.200 16 T HN 2.038 nan 8.240 nan 0.000 0.560 17 A N 1.731 124.562 122.820 0.018 0.000 2.594 17 A HA 0.765 5.085 4.320 0.000 0.000 0.295 17 A C -3.026 174.562 177.584 0.006 0.000 1.071 17 A CA -1.489 50.522 52.037 -0.043 0.000 0.685 17 A CB 1.034 20.012 19.000 -0.037 0.000 1.285 17 A HN 0.615 nan 8.150 nan 0.000 0.405 18 P HA 0.406 nan 4.420 nan 0.000 0.271 18 P C 0.957 178.270 177.300 0.021 0.000 1.233 18 P CA 1.689 64.794 63.100 0.009 0.000 0.764 18 P CB 0.806 32.506 31.700 -0.000 0.000 0.825 19 G N 2.168 110.983 108.800 0.024 0.000 2.213 19 G HA2 -0.134 3.826 3.960 0.000 0.000 0.236 19 G HA3 -0.134 3.826 3.960 0.000 0.000 0.236 19 G C 0.362 175.284 174.900 0.036 0.000 0.991 19 G CA -0.057 45.059 45.100 0.027 0.000 0.629 19 G HN 0.851 nan 8.290 nan 0.000 0.517 20 A N 0.113 122.961 122.820 0.047 0.000 2.354 20 A HA 0.694 5.015 4.320 0.000 0.000 0.269 20 A C 1.127 178.744 177.584 0.054 0.000 1.109 20 A CA 0.419 52.492 52.037 0.059 0.000 0.800 20 A CB 0.390 19.439 19.000 0.082 0.000 1.045 20 A HN 0.191 nan 8.150 nan 0.000 0.489 21 N N 0.134 118.868 118.700 0.056 0.000 2.395 21 N HA 0.090 4.830 4.740 0.000 0.000 0.175 21 N C 0.539 176.085 175.510 0.060 0.000 1.029 21 N CA 1.113 54.194 53.050 0.051 0.000 0.897 21 N CB -0.113 38.402 38.487 0.046 0.000 0.991 21 N HN 0.832 nan 8.380 nan 0.000 0.441 22 I N -1.910 118.704 120.570 0.074 0.000 3.067 22 I HA 0.481 4.651 4.170 0.000 0.000 0.312 22 I C -0.154 176.018 176.117 0.093 0.000 1.073 22 I CA -1.122 60.230 61.300 0.087 0.000 1.016 22 I CB 1.754 39.815 38.000 0.101 0.000 1.227 22 I HN -0.332 nan 8.210 nan 0.000 0.456 23 E N 2.216 122.472 120.200 0.093 0.000 2.415 23 E HA 0.322 4.672 4.350 0.000 0.000 0.263 23 E C -1.135 175.466 176.600 0.002 0.000 0.995 23 E CA 0.142 56.568 56.400 0.043 0.000 0.915 23 E CB 0.556 30.296 29.700 0.066 0.000 0.951 23 E HN 0.485 nan 8.360 nan 0.000 0.449 24 L N 3.667 124.875 121.223 -0.024 0.000 2.365 24 L HA 0.565 4.905 4.340 0.000 0.000 0.267 24 L C -0.405 176.352 176.870 -0.189 0.000 1.033 24 L CA -0.884 54.006 54.840 0.083 0.000 0.802 24 L CB 1.233 43.484 42.059 0.320 0.000 1.267 24 L HN 0.610 nan 8.230 nan 0.000 0.457 25 H N -1.111 118.111 119.070 0.252 0.000 2.894 25 H HA 0.534 5.090 4.556 0.000 0.000 0.367 25 H C -1.447 174.013 175.328 0.219 0.000 1.144 25 H CA -0.683 55.404 56.048 0.064 0.000 1.180 25 H CB 2.095 31.742 29.762 -0.192 0.000 1.758 25 H HN 0.438 nan 8.280 nan 0.000 0.541 26 D N 0.915 121.494 120.400 0.299 0.000 2.547 26 D HA 0.335 4.975 4.640 0.000 0.000 0.231 26 D C -0.836 175.570 176.300 0.177 0.000 1.099 26 D CA -0.595 53.589 54.000 0.306 0.000 0.901 26 D CB 1.831 42.902 40.800 0.451 0.000 1.478 26 D HN 0.276 nan 8.370 nan 0.000 0.471 27 I N 2.720 123.338 120.570 0.080 0.000 2.331 27 I HA 0.359 4.529 4.170 0.000 0.000 0.292 27 I C 0.095 176.063 176.117 -0.248 0.000 0.998 27 I CA -0.553 60.647 61.300 -0.167 0.000 1.267 27 I CB 0.756 38.455 38.000 -0.503 0.000 1.386 27 I HN 0.212 nan 8.210 nan 0.000 0.476 28 R N 5.848 126.192 120.500 -0.260 0.000 2.670 28 R HA 0.527 4.867 4.340 0.000 0.000 0.289 28 R C -1.224 174.865 176.300 -0.352 0.000 0.965 28 R CA -0.796 55.194 56.100 -0.183 0.000 0.899 28 R CB 1.522 31.808 30.300 -0.024 0.000 1.173 28 R HN 0.240 nan 8.270 nan 0.000 0.456 29 F N 1.687 121.572 119.950 -0.108 0.000 2.404 29 F HA 0.428 4.955 4.527 0.000 0.000 0.354 29 F C 0.611 176.409 175.800 -0.004 0.000 1.122 29 F CA -0.653 57.308 58.000 -0.065 0.000 1.080 29 F CB 1.591 40.522 39.000 -0.115 0.000 1.131 29 F HN 0.176 nan 8.300 nan 0.000 0.471 30 V N 1.272 121.299 119.914 0.188 0.000 3.102 30 V HA 0.862 4.982 4.120 0.000 0.000 0.312 30 V C -1.160 175.037 176.094 0.172 0.000 1.135 30 V CA -1.017 61.374 62.300 0.150 0.000 1.022 30 V CB 1.873 33.754 31.823 0.097 0.000 1.056 30 V HN 0.371 nan 8.190 nan 0.000 0.436 31 V N 1.369 121.344 119.914 0.101 0.000 2.577 31 V HA 0.992 5.112 4.120 0.000 0.000 0.303 31 V C 0.454 176.545 176.094 -0.005 0.000 1.042 31 V CA 0.657 62.963 62.300 0.010 0.000 0.872 31 V CB 1.339 33.087 31.823 -0.125 0.000 0.998 31 V HN 1.569 nan 8.190 nan 0.000 0.423 32 G N 4.778 113.588 108.800 0.017 0.000 2.576 32 G HA2 0.549 4.510 3.960 0.000 0.000 0.290 32 G HA3 0.549 4.510 3.960 0.000 0.000 0.290 32 G C -2.955 171.952 174.900 0.013 0.000 1.442 32 G CA -0.653 44.449 45.100 0.002 0.000 0.792 32 G HN 0.399 nan 8.290 nan 0.000 0.491 33 P HA 0.102 nan 4.420 nan 0.000 0.225 33 P C 0.779 178.078 177.300 -0.001 0.000 1.156 33 P CA 1.209 64.291 63.100 -0.029 0.000 0.787 33 P CB 0.375 32.052 31.700 -0.038 0.000 0.802 37 E N 1.055 120.962 120.200 -0.490 0.000 2.418 37 E HA -0.073 4.277 4.350 0.000 0.000 0.197 37 E C 1.658 178.118 176.600 -0.233 0.000 1.026 37 E CA 1.543 57.776 56.400 -0.279 0.000 0.862 37 E CB 0.125 29.725 29.700 -0.167 0.000 0.799 37 E HN 0.248 nan 8.360 nan 0.000 0.518 38 T N -2.176 112.176 114.554 -0.336 0.000 3.107 38 T HA -0.018 4.332 4.350 0.000 0.000 0.249 38 T C 1.288 175.945 174.700 -0.071 0.000 1.096 38 T CA -0.077 61.913 62.100 -0.185 0.000 1.012 38 T CB -0.157 68.590 68.868 -0.202 0.000 0.977 38 T HN 0.030 nan 8.240 nan 0.000 0.527 39 Y N 2.544 122.756 120.300 -0.147 0.000 2.165 39 Y HA 0.099 4.649 4.550 0.000 0.000 0.286 39 Y C -0.420 175.427 175.900 -0.088 0.000 1.155 39 Y CA 0.070 58.090 58.100 -0.134 0.000 1.164 39 Y CB -2.057 36.319 38.460 -0.140 0.000 0.978 39 Y HN 0.325 nan 8.280 nan 0.000 0.513 40 P HA -0.169 nan 4.420 nan 0.000 0.215 40 P C 1.522 178.846 177.300 0.040 0.000 1.153 40 P CA 2.473 65.601 63.100 0.047 0.000 0.853 40 P CB -0.131 31.585 31.700 0.028 0.000 0.788 41 A N -1.110 121.733 122.820 0.038 0.000 1.969 41 A HA -0.130 4.190 4.320 0.000 0.000 0.218 41 A C 2.165 179.779 177.584 0.050 0.000 1.169 41 A CA 1.156 53.218 52.037 0.041 0.000 0.635 41 A CB -1.509 17.515 19.000 0.041 0.000 0.810 41 A HN 0.121 nan 8.150 nan 0.000 0.445 42 I N -0.989 119.609 120.570 0.046 0.000 2.202 42 I HA -0.233 3.937 4.170 0.000 0.000 0.242 42 I C 2.760 178.908 176.117 0.051 0.000 1.091 42 I CA 1.128 62.449 61.300 0.035 0.000 1.368 42 I CB -0.318 37.682 38.000 0.001 0.000 1.058 42 I HN 0.265 nan 8.210 nan 0.000 0.410 43 R N 1.356 121.874 120.500 0.030 0.000 2.081 43 R HA -0.183 4.157 4.340 0.000 0.000 0.235 43 R C 2.288 178.649 176.300 0.101 0.000 1.131 43 R CA 1.694 57.821 56.100 0.046 0.000 0.960 43 R CB -0.306 29.996 30.300 0.003 0.000 0.856 43 R HN 0.473 nan 8.270 nan 0.000 0.436 44 K N -0.547 119.895 120.400 0.071 0.000 2.296 44 K HA 0.024 4.344 4.320 0.000 0.000 0.200 44 K C 1.887 178.533 176.600 0.077 0.000 1.048 44 K CA 1.413 57.737 56.287 0.062 0.000 0.966 44 K CB -0.019 32.504 32.500 0.039 0.000 0.754 44 K HN 0.092 nan 8.250 nan 0.000 0.466 45 G N 0.935 109.797 108.800 0.102 0.000 2.551 45 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 45 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 45 G C -0.229 174.781 174.900 0.184 0.000 1.137 45 G CA -0.497 44.672 45.100 0.116 0.000 0.798 45 G HN 0.452 nan 8.290 nan 0.000 0.536 46 W N 2.482 123.771 121.300 -0.018 0.000 2.381 46 W HA 0.230 4.890 4.660 0.000 0.000 0.321 46 W C 0.967 177.455 176.519 -0.051 0.000 1.407 46 W CA -1.074 56.237 57.345 -0.057 0.000 1.274 46 W CB 0.303 29.669 29.460 -0.156 0.000 1.310 46 W HN 0.196 nan 8.180 nan 0.000 0.551 47 F N 4.633 124.155 119.950 -0.713 0.000 2.325 47 F HA 0.219 4.746 4.527 0.000 0.000 0.299 47 F C 1.041 176.333 175.800 -0.846 0.000 1.090 47 F CA 0.872 58.478 58.000 -0.657 0.000 1.392 47 F CB -0.830 37.865 39.000 -0.509 0.000 1.053 47 F HN 0.126 nan 8.300 nan 0.000 0.521 48 G N 0.111 107.319 108.800 -2.654 0.000 2.630 48 G HA2 0.366 4.326 3.960 0.000 0.000 0.223 48 G HA3 0.366 4.326 3.960 0.000 0.000 0.223 48 G C -0.754 173.812 174.900 -0.556 0.000 1.434 48 G CA -0.365 43.743 45.100 -1.654 0.000 1.057 48 G HN 0.129 nan 8.290 nan 0.000 0.570 49 T N 1.117 115.603 114.554 -0.113 0.000 2.888 49 T HA 0.120 4.470 4.350 0.000 0.000 0.301 49 T C 1.311 176.152 174.700 0.235 0.000 1.001 49 T CA -0.099 62.037 62.100 0.061 0.000 1.147 49 T CB 1.398 70.289 68.868 0.039 0.000 0.931 49 T HN 0.373 nan 8.240 nan 0.000 0.541 50 Q N 1.765 121.638 119.800 0.122 0.000 2.137 50 Q HA 0.018 4.358 4.340 0.000 0.000 0.198 50 Q C 0.995 176.985 176.000 -0.016 0.000 0.960 50 Q CA 0.795 56.646 55.803 0.080 0.000 0.847 50 Q CB -0.034 28.730 28.738 0.044 0.000 0.915 50 Q HN 0.573 nan 8.270 nan 0.000 0.448 51 K N 0.301 120.698 120.400 -0.005 0.000 2.436 51 K HA 0.116 4.436 4.320 0.000 0.000 0.282 51 K C 0.435 177.017 176.600 -0.031 0.000 1.044 51 K CA 0.899 57.173 56.287 -0.022 0.000 1.028 51 K CB -0.032 32.465 32.500 -0.005 0.000 0.919 51 K HN 0.372 nan 8.250 nan 0.000 0.474 52 G N 3.288 112.058 108.800 -0.050 0.000 2.157 52 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 52 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 52 G C -0.173 174.674 174.900 -0.088 0.000 0.979 52 G CA 0.057 45.144 45.100 -0.020 0.000 0.650 52 G HN 0.595 nan 8.290 nan 0.000 0.529 53 L N 2.149 123.215 121.223 -0.262 0.000 2.499 53 L HA 0.578 4.918 4.340 0.000 0.000 0.273 53 L C 0.556 177.143 176.870 -0.472 0.000 1.195 53 L CA 0.063 54.568 54.840 -0.558 0.000 0.882 53 L CB -0.145 41.512 42.059 -0.670 0.000 1.133 53 L HN 0.546 nan 8.230 nan 0.000 0.483 54 H N 2.667 121.415 119.070 -0.538 0.000 2.895 54 H HA 0.628 5.184 4.556 0.000 0.000 0.373 54 H C -1.182 173.904 175.328 -0.404 0.000 1.174 54 H CA -1.315 54.417 56.048 -0.526 0.000 1.144 54 H CB 0.791 30.070 29.762 -0.806 0.000 1.793 54 H HN 0.541 nan 8.280 nan 0.000 0.551 55 L N 1.642 122.782 121.223 -0.139 0.000 2.349 55 L HA 0.197 4.537 4.340 0.000 0.000 0.275 55 L C 0.040 177.111 176.870 0.335 0.000 1.115 55 L CA 0.476 55.363 54.840 0.078 0.000 0.820 55 L CB 0.844 42.974 42.059 0.118 0.000 1.135 55 L HN 0.831 nan 8.230 nan 0.000 0.445 56 D N -0.399 120.240 120.400 0.399 0.000 2.626 56 D HA 0.171 4.811 4.640 0.000 0.000 0.274 56 D C -0.155 176.373 176.300 0.380 0.000 1.045 56 D CA 0.739 54.983 54.000 0.408 0.000 0.925 56 D CB 0.631 41.660 40.800 0.382 0.000 1.260 56 D HN 0.526 nan 8.370 nan 0.000 0.490 57 S N -0.529 115.522 115.700 0.585 0.000 2.588 57 S HA 0.700 5.171 4.470 0.000 0.000 0.269 57 S C -1.201 173.821 174.600 0.703 0.000 1.157 57 S CA -1.040 57.473 58.200 0.522 0.000 0.824 57 S CB 1.673 65.034 63.200 0.268 0.000 1.126 57 S HN 0.117 nan 8.310 nan 0.000 0.464 58 F N -1.260 119.011 119.950 0.535 0.000 2.686 58 F HA 0.904 5.431 4.527 0.000 0.000 0.311 58 F C -1.584 174.486 175.800 0.451 0.000 1.128 58 F CA -1.203 57.057 58.000 0.434 0.000 0.946 58 F CB 1.307 40.476 39.000 0.281 0.000 1.336 58 F HN 0.729 nan 8.300 nan 0.000 0.457 59 V N 1.223 121.528 119.914 0.652 0.000 2.733 59 V HA 0.335 4.455 4.120 0.000 0.000 0.306 59 V C -1.296 175.162 176.094 0.607 0.000 1.084 59 V CA -0.444 62.169 62.300 0.521 0.000 0.905 59 V CB 1.640 33.703 31.823 0.399 0.000 1.010 59 V HN 1.151 nan 8.190 nan 0.000 0.424 60 H N 7.140 126.484 119.070 0.457 0.000 3.086 60 H HA 0.284 4.840 4.556 0.000 0.000 0.265 60 H C -0.670 174.664 175.328 0.009 0.000 1.092 60 H CA -0.425 55.699 56.048 0.126 0.000 1.487 60 H CB 0.665 30.497 29.762 0.116 0.000 1.514 60 H HN 0.594 nan 8.280 nan 0.000 0.497 61 L N 6.503 127.702 121.223 -0.040 0.000 2.315 61 L HA 0.034 4.374 4.340 0.000 0.000 0.283 61 L C 0.539 177.230 176.870 -0.298 0.000 1.089 61 L CA -0.139 54.596 54.840 -0.176 0.000 0.833 61 L CB 0.372 42.455 42.059 0.040 0.000 1.170 61 L HN 0.861 nan 8.230 nan 0.000 0.442 62 H N -0.073 118.831 119.070 -0.276 0.000 3.255 62 H HA 0.309 4.866 4.556 0.000 0.000 0.256 62 H C -0.437 174.679 175.328 -0.353 0.000 1.049 62 H CA -0.447 55.419 56.048 -0.302 0.000 1.202 62 H CB 0.333 29.899 29.762 -0.326 0.000 1.497 62 H HN 0.516 nan 8.280 nan 0.000 0.503 63 H N -0.105 118.910 119.070 -0.092 0.000 2.954 63 H HA 0.632 5.189 4.556 0.000 0.000 0.361 63 H C -1.635 173.705 175.328 0.020 0.000 1.122 63 H CA -0.874 55.190 56.048 0.027 0.000 1.217 63 H CB 2.747 32.567 29.762 0.097 0.000 1.776 63 H HN 0.071 nan 8.280 nan 0.000 0.533 64 V N 2.954 122.983 119.914 0.192 0.000 2.569 64 V HA 0.167 4.287 4.120 0.000 0.000 0.301 64 V C -0.547 175.714 176.094 0.278 0.000 1.044 64 V CA -0.957 61.457 62.300 0.189 0.000 0.874 64 V CB 1.743 33.654 31.823 0.148 0.000 1.002 64 V HN 1.028 nan 8.190 nan 0.000 0.424 65 D N 3.965 124.507 120.400 0.236 0.000 2.751 65 D HA -0.185 4.455 4.640 0.000 0.000 0.233 65 D C 1.283 177.768 176.300 0.308 0.000 1.149 65 D CA 2.044 56.207 54.000 0.272 0.000 0.682 65 D CB -1.139 39.844 40.800 0.304 0.000 1.068 65 D HN 1.547 nan 8.370 nan 0.000 0.429 66 G N -1.665 107.230 108.800 0.159 0.000 2.175 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 66 G C -0.020 174.740 174.900 -0.232 0.000 0.982 66 G CA 0.148 45.184 45.100 -0.105 0.000 0.641 66 G HN 0.443 nan 8.290 nan 0.000 0.527 67 Y N 0.759 121.131 120.300 0.119 0.000 2.331 67 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 67 Y C 0.923 176.814 175.900 -0.015 0.000 0.992 67 Y CA -0.972 57.188 58.100 0.101 0.000 1.121 67 Y CB 1.066 39.607 38.460 0.136 0.000 1.184 67 Y HN 0.112 nan 8.280 nan 0.000 0.469 68 R N 3.756 124.251 120.500 -0.009 0.000 2.438 68 R HA 0.350 4.690 4.340 0.000 0.000 0.287 68 R C -0.927 175.196 176.300 -0.295 0.000 1.077 68 R CA -0.255 55.570 56.100 -0.459 0.000 1.034 68 R CB 0.396 30.471 30.300 -0.376 0.000 0.993 68 R HN 0.757 nan 8.270 nan 0.000 0.459 69 I N 5.130 125.473 120.570 -0.378 0.000 2.325 69 I HA 0.154 4.324 4.170 0.000 0.000 0.291 69 I C 0.248 176.189 176.117 -0.293 0.000 1.019 69 I CA -0.227 60.949 61.300 -0.207 0.000 1.302 69 I CB 0.733 38.660 38.000 -0.121 0.000 1.401 69 I HN 0.387 nan 8.210 nan 0.000 0.485 70 H N 7.037 126.108 119.070 0.002 0.000 2.499 70 H HA 0.569 5.125 4.556 0.000 0.000 0.340 70 H C -0.735 174.615 175.328 0.037 0.000 1.148 70 H CA -0.647 55.413 56.048 0.019 0.000 1.215 70 H CB 2.197 31.977 29.762 0.031 0.000 1.529 70 H HN 0.363 nan 8.280 nan 0.000 0.510 71 L N 2.608 123.935 121.223 0.173 0.000 2.343 71 L HA 0.330 4.671 4.340 0.000 0.000 0.278 71 L C 0.051 177.035 176.870 0.189 0.000 0.996 71 L CA -0.636 54.290 54.840 0.143 0.000 0.831 71 L CB 1.701 43.781 42.059 0.034 0.000 1.232 71 L HN 0.629 nan 8.230 nan 0.000 0.413 72 T N -2.189 112.504 114.554 0.231 0.000 2.893 72 T HA 0.324 4.674 4.350 0.000 0.000 0.291 72 T C 0.623 175.476 174.700 0.255 0.000 1.028 72 T CA -0.699 61.528 62.100 0.211 0.000 0.995 72 T CB 1.938 70.885 68.868 0.131 0.000 1.051 72 T HN 0.303 nan 8.240 nan 0.000 0.470 73 S N 0.737 116.539 115.700 0.170 0.000 2.461 73 S HA 0.077 4.547 4.470 0.000 0.000 0.228 73 S C 0.493 175.198 174.600 0.174 0.000 1.005 73 S CA 0.624 58.871 58.200 0.080 0.000 0.942 73 S CB -0.167 63.041 63.200 0.013 0.000 0.776 73 S HN 0.736 nan 8.310 nan 0.000 0.514 74 E N -0.278 120.010 120.200 0.145 0.000 2.277 74 E HA 0.692 5.042 4.350 0.000 0.000 0.266 74 E C -0.631 175.889 176.600 -0.133 0.000 0.901 74 E CA -0.625 55.809 56.400 0.057 0.000 0.782 74 E CB 2.050 31.753 29.700 0.005 0.000 1.228 74 E HN 0.218 nan 8.360 nan 0.000 0.424 80 E N 0.730 120.921 120.200 -0.015 0.000 2.249 80 E HA 0.187 4.537 4.350 0.000 0.000 0.280 80 E C 0.798 177.403 176.600 0.008 0.000 1.016 80 E CA -0.427 55.971 56.400 -0.002 0.000 0.830 80 E CB 1.600 31.298 29.700 -0.003 0.000 1.081 80 E HN 0.335 nan 8.360 nan 0.000 0.395 81 E N 3.383 123.594 120.200 0.017 0.000 2.047 81 E HA -0.091 4.259 4.350 0.000 0.000 0.191 81 E C -0.257 176.354 176.600 0.019 0.000 0.987 81 E CA 1.054 57.467 56.400 0.021 0.000 0.799 81 E CB 0.370 30.087 29.700 0.030 0.000 0.752 81 E HN 0.291 nan 8.360 nan 0.000 0.449 82 K N -0.073 120.326 120.400 -0.001 0.000 2.318 82 K HA 0.501 4.822 4.320 0.000 0.000 0.249 82 K C -0.802 175.757 176.600 -0.068 0.000 0.942 82 K CA -0.640 55.625 56.287 -0.037 0.000 0.808 82 K CB 2.213 34.637 32.500 -0.127 0.000 1.189 82 K HN -0.102 nan 8.250 nan 0.000 0.428 83 R N 0.919 121.399 120.500 -0.034 0.000 2.836 83 R HA 0.407 4.747 4.340 0.000 0.000 0.269 83 R C -1.332 174.884 176.300 -0.140 0.000 1.010 83 R CA -1.107 54.920 56.100 -0.120 0.000 0.930 83 R CB 1.205 31.383 30.300 -0.203 0.000 1.218 83 R HN 0.291 nan 8.270 nan 0.000 0.473 84 L N 1.907 122.991 121.223 -0.231 0.000 2.331 84 L HA 0.304 4.644 4.340 0.000 0.000 0.278 84 L C -1.351 175.322 176.870 -0.328 0.000 1.106 84 L CA 0.481 55.214 54.840 -0.178 0.000 0.824 84 L CB 0.250 42.212 42.059 -0.162 0.000 1.142 84 L HN 0.441 nan 8.230 nan 0.000 0.443 85 Y N 4.518 124.793 120.300 -0.042 0.000 2.361 85 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 85 Y C -0.668 175.258 175.900 0.043 0.000 0.965 85 Y CA -0.534 57.552 58.100 -0.022 0.000 1.091 85 Y CB 1.684 40.125 38.460 -0.032 0.000 1.182 85 Y HN 0.470 nan 8.280 nan 0.000 0.450 86 F N 4.550 124.518 119.950 0.031 0.000 2.405 86 F HA 0.676 5.203 4.527 0.000 0.000 0.355 86 F C -1.123 174.708 175.800 0.052 0.000 1.121 86 F CA -0.912 57.128 58.000 0.067 0.000 1.112 86 F CB 0.569 39.611 39.000 0.069 0.000 1.126 86 F HN 0.155 nan 8.300 nan 0.000 0.481 87 V N 7.158 126.682 119.914 -0.649 0.000 2.378 87 V HA 0.241 4.362 4.120 0.000 0.000 0.288 87 V C -0.411 175.107 176.094 -0.962 0.000 1.016 87 V CA -0.988 60.925 62.300 -0.645 0.000 0.840 87 V CB 1.411 32.961 31.823 -0.455 0.000 0.994 87 V HN 0.809 nan 8.190 nan 0.000 0.431 88 N N 4.267 122.540 118.700 -0.711 0.000 2.426 88 N HA 0.383 5.123 4.740 0.000 0.000 0.257 88 N C -1.038 174.303 175.510 -0.283 0.000 1.002 88 N CA -0.489 52.289 53.050 -0.452 0.000 0.942 88 N CB 0.669 39.065 38.487 -0.152 0.000 1.112 88 N HN 0.372 nan 8.380 nan 0.000 0.499 89 F N 1.715 121.655 119.950 -0.016 0.000 2.429 89 F HA 0.397 4.924 4.527 0.000 0.000 0.348 89 F C 1.426 177.230 175.800 0.007 0.000 1.109 89 F CA -0.060 57.931 58.000 -0.016 0.000 1.232 89 F CB 1.137 40.121 39.000 -0.027 0.000 1.157 89 F HN 0.391 nan 8.300 nan 0.000 0.564 102 H N 0.314 119.299 119.070 -0.141 0.000 3.580 102 H HA 0.098 4.654 4.556 0.000 0.000 0.245 102 H C 1.125 176.482 175.328 0.048 0.000 1.015 102 H CA 0.851 56.875 56.048 -0.041 0.000 1.113 102 H CB 0.801 30.570 29.762 0.012 0.000 1.469 102 H HN 0.580 nan 8.280 nan 0.000 0.554 103 D N 0.683 121.196 120.400 0.189 0.000 2.328 103 D HA 0.019 4.659 4.640 0.000 0.000 0.226 103 D C 0.174 176.740 176.300 0.443 0.000 1.066 103 D CA 0.089 54.295 54.000 0.343 0.000 0.861 103 D CB -0.001 40.988 40.800 0.316 0.000 0.912 103 D HN 0.374 nan 8.370 nan 0.000 0.521 104 F N -1.783 118.278 119.950 0.186 0.000 2.711 104 F HA 0.698 5.225 4.527 0.000 0.000 0.313 104 F C -0.992 174.748 175.800 -0.099 0.000 1.141 104 F CA -1.101 56.791 58.000 -0.180 0.000 0.941 104 F CB 1.806 40.674 39.000 -0.220 0.000 1.349 104 F HN -0.227 nan 8.300 nan 0.000 0.464 105 T N 0.327 114.852 114.554 -0.049 0.000 2.816 105 T HA 0.702 5.052 4.350 0.000 0.000 0.299 105 T C -2.211 172.591 174.700 0.170 0.000 1.230 105 T CA -0.538 61.606 62.100 0.074 0.000 1.007 105 T CB 1.871 70.770 68.868 0.052 0.000 1.289 105 T HN 0.732 nan 8.240 nan 0.000 0.508 106 V N 3.147 123.201 119.914 0.234 0.000 2.487 106 V HA 0.746 4.866 4.120 0.000 0.000 0.298 106 V C -0.008 176.186 176.094 0.166 0.000 1.028 106 V CA -0.588 61.862 62.300 0.250 0.000 0.860 106 V CB 1.193 33.219 31.823 0.339 0.000 0.991 106 V HN 0.841 nan 8.190 nan 0.000 0.427 107 V N 2.948 122.950 119.914 0.146 0.000 3.126 107 V HA 0.822 4.943 4.120 0.000 0.000 0.314 107 V C -0.678 175.497 176.094 0.134 0.000 1.138 107 V CA -0.926 61.450 62.300 0.128 0.000 1.034 107 V CB 2.267 34.145 31.823 0.092 0.000 1.075 107 V HN 0.425 nan 8.190 nan 0.000 0.442 108 V N 1.595 121.568 119.914 0.097 0.000 2.384 108 V HA 0.946 5.067 4.120 0.000 0.000 0.287 108 V C 0.357 176.472 176.094 0.034 0.000 1.020 108 V CA 0.543 62.853 62.300 0.018 0.000 0.850 108 V CB 0.727 32.431 31.823 -0.199 0.000 0.987 108 V HN 1.556 nan 8.190 nan 0.000 0.436 109 A N 3.337 126.214 122.820 0.095 0.000 2.602 109 A HA 0.632 4.952 4.320 0.000 0.000 0.290 109 A C 0.307 177.952 177.584 0.101 0.000 1.114 109 A CA -0.146 51.914 52.037 0.039 0.000 0.683 109 A CB 1.481 20.433 19.000 -0.081 0.000 1.281 109 A HN 0.729 nan 8.150 nan 0.000 0.416 110 D N -0.287 120.134 120.400 0.034 0.000 2.354 110 D HA 0.077 4.717 4.640 0.000 0.000 0.209 110 D C 0.571 176.907 176.300 0.060 0.000 1.015 110 D CA 1.220 55.256 54.000 0.059 0.000 0.867 110 D CB 0.249 41.064 40.800 0.025 0.000 0.933 110 D HN 0.743 nan 8.370 nan 0.000 0.520 111 S N -0.798 114.869 115.700 -0.054 0.000 2.556 111 S HA 0.423 4.893 4.470 0.000 0.000 0.271 111 S C -2.610 171.732 174.600 -0.431 0.000 1.135 111 S CA -1.083 57.051 58.200 -0.110 0.000 0.858 111 S CB 2.430 65.588 63.200 -0.070 0.000 1.114 111 S HN -0.359 nan 8.310 nan 0.000 0.468 112 P HA -0.095 nan 4.420 nan 0.000 0.218 112 P C 1.308 178.428 177.300 -0.300 0.000 1.148 112 P CA 1.297 64.131 63.100 -0.443 0.000 0.822 112 P CB 0.061 31.696 31.700 -0.108 0.000 0.784 113 Q N -0.574 119.116 119.800 -0.184 0.000 2.083 113 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 113 Q C 2.305 178.232 176.000 -0.121 0.000 0.969 113 Q CA 1.928 57.660 55.803 -0.118 0.000 0.838 113 Q CB -0.558 28.138 28.738 -0.070 0.000 0.900 113 Q HN 0.360 nan 8.270 nan 0.000 0.436 114 S N 0.641 116.257 115.700 -0.140 0.000 2.406 114 S HA -0.024 4.446 4.470 0.000 0.000 0.228 114 S C 2.171 176.688 174.600 -0.137 0.000 1.020 114 S CA 0.726 58.860 58.200 -0.111 0.000 0.965 114 S CB -0.204 62.944 63.200 -0.087 0.000 0.798 114 S HN 0.353 nan 8.310 nan 0.000 0.488 115 A N 2.294 124.956 122.820 -0.264 0.000 1.933 115 A HA -0.043 4.277 4.320 0.000 0.000 0.218 115 A C 2.254 179.746 177.584 -0.153 0.000 1.175 115 A CA 1.556 53.427 52.037 -0.276 0.000 0.628 115 A CB -0.566 18.051 19.000 -0.639 0.000 0.814 115 A HN 0.571 nan 8.150 nan 0.000 0.444 116 K N -0.666 119.647 120.400 -0.144 0.000 2.097 116 K HA -0.135 4.185 4.320 0.000 0.000 0.205 116 K C 2.327 178.921 176.600 -0.009 0.000 1.050 116 K CA 1.546 57.792 56.287 -0.068 0.000 0.938 116 K CB -0.157 32.306 32.500 -0.062 0.000 0.718 116 K HN 0.608 nan 8.250 nan 0.000 0.442 117 Q N 0.480 120.267 119.800 -0.022 0.000 2.083 117 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 117 Q C 2.105 178.121 176.000 0.026 0.000 0.969 117 Q CA 0.984 56.790 55.803 0.005 0.000 0.838 117 Q CB 0.021 28.754 28.738 -0.009 0.000 0.900 117 Q HN 0.273 nan 8.270 nan 0.000 0.436 118 L N 0.006 121.237 121.223 0.014 0.000 2.141 118 L HA -0.133 4.207 4.340 0.000 0.000 0.209 118 L C 2.360 179.274 176.870 0.074 0.000 1.094 118 L CA 0.760 55.623 54.840 0.038 0.000 0.763 118 L CB -0.368 41.708 42.059 0.028 0.000 0.908 118 L HN 0.205 nan 8.230 nan 0.000 0.437 119 A N -0.069 122.801 122.820 0.083 0.000 1.968 119 A HA -0.153 4.167 4.320 0.000 0.000 0.217 119 A C 2.350 180.106 177.584 0.287 0.000 1.169 119 A CA 1.085 53.226 52.037 0.173 0.000 0.638 119 A CB -0.323 18.727 19.000 0.083 0.000 0.812 119 A HN 0.291 nan 8.150 nan 0.000 0.446 120 R N -0.526 120.091 120.500 0.194 0.000 2.092 120 R HA -0.000 4.340 4.340 0.000 0.000 0.231 120 R C 2.268 178.628 176.300 0.099 0.000 1.119 120 R CA 1.080 57.260 56.100 0.132 0.000 0.970 120 R CB -0.329 30.020 30.300 0.081 0.000 0.864 120 R HN 0.481 nan 8.270 nan 0.000 0.440 121 A N 0.593 123.469 122.820 0.093 0.000 2.119 121 A HA -0.111 4.209 4.320 0.000 0.000 0.217 121 A C 1.740 179.372 177.584 0.081 0.000 1.153 121 A CA 0.800 52.882 52.037 0.076 0.000 0.692 121 A CB -0.093 18.941 19.000 0.056 0.000 0.799 121 A HN 0.295 nan 8.150 nan 0.000 0.458 122 Q N -2.017 117.846 119.800 0.106 0.000 2.435 122 Q HA -0.016 4.324 4.340 0.000 0.000 0.207 122 Q C 1.511 177.555 176.000 0.073 0.000 0.956 122 Q CA 0.631 56.486 55.803 0.087 0.000 0.917 122 Q CB -0.122 28.681 28.738 0.110 0.000 0.997 122 Q HN 0.782 nan 8.270 nan 0.000 0.497 123 F N 0.974 120.882 119.950 -0.068 0.000 2.098 123 F HA -0.110 4.417 4.527 0.000 0.000 0.294 123 F C 1.068 176.830 175.800 -0.063 0.000 1.107 123 F CA 1.084 59.017 58.000 -0.112 0.000 1.234 123 F CB 0.175 39.066 39.000 -0.181 0.000 1.002 123 F HN -0.097 nan 8.300 nan 0.000 0.472 143 D N 1.842 122.260 120.400 0.030 0.000 2.467 143 D HA 0.579 5.219 4.640 0.000 0.000 0.245 143 D C -1.084 175.211 176.300 -0.007 0.000 1.038 143 D CA -0.402 53.614 54.000 0.026 0.000 1.038 143 D CB 2.587 43.411 40.800 0.040 0.000 1.278 143 D HN 0.541 nan 8.370 nan 0.000 0.564 144 D N -0.491 119.892 120.400 -0.029 0.000 2.248 144 D HA 0.414 5.055 4.640 0.000 0.000 0.246 144 D C -1.304 174.962 176.300 -0.057 0.000 1.027 144 D CA -0.419 53.567 54.000 -0.023 0.000 0.853 144 D CB 1.267 42.069 40.800 0.005 0.000 1.243 144 D HN 0.321 nan 8.370 nan 0.000 0.462 145 C N 4.684 123.980 119.300 -0.006 0.000 2.535 145 C HA 0.809 5.269 4.460 0.000 0.000 0.319 145 C C -1.810 173.255 174.990 0.124 0.000 1.171 145 C CA -0.796 58.235 59.018 0.021 0.000 1.394 145 C CB -0.059 27.676 27.740 -0.008 0.000 1.990 145 C HN 0.580 nan 8.230 nan 0.000 0.466 146 L N 6.128 127.469 121.223 0.196 0.000 2.356 146 L HA 0.660 5.000 4.340 0.000 0.000 0.277 146 L C -0.233 176.695 176.870 0.095 0.000 0.996 146 L CA -0.015 54.930 54.840 0.176 0.000 0.822 146 L CB 1.281 43.476 42.059 0.226 0.000 1.256 146 L HN 1.009 nan 8.230 nan 0.000 0.413 147 C N 5.528 124.796 119.300 -0.053 0.000 2.464 147 C HA 0.466 4.926 4.460 0.000 0.000 0.370 147 C C 0.436 175.215 174.990 -0.352 0.000 1.267 147 C CA -0.600 58.164 59.018 -0.423 0.000 1.781 147 C CB -0.426 27.076 27.740 -0.396 0.000 2.431 147 C HN 0.578 nan 8.230 nan 0.000 0.556 148 V N 8.306 127.957 119.914 -0.439 0.000 2.174 148 V HA 0.194 4.314 4.120 0.000 0.000 0.259 148 V C 0.743 176.657 176.094 -0.302 0.000 1.261 148 V CA 0.253 62.296 62.300 -0.429 0.000 1.137 148 V CB 0.083 31.511 31.823 -0.658 0.000 1.290 148 V HN 0.987 nan 8.190 nan 0.000 0.486 149 D N 2.330 122.597 120.400 -0.222 0.000 2.431 149 D HA 0.090 4.731 4.640 0.000 0.000 0.227 149 D C 0.477 176.733 176.300 -0.074 0.000 1.030 149 D CA 0.113 54.042 54.000 -0.119 0.000 0.897 149 D CB 0.900 41.649 40.800 -0.086 0.000 1.058 149 D HN 0.414 nan 8.370 nan 0.000 0.500 150 L N 1.376 122.522 121.223 -0.129 0.000 2.376 150 L HA 0.486 4.826 4.340 0.000 0.000 0.275 150 L C -1.616 175.181 176.870 -0.123 0.000 0.987 150 L CA -0.796 53.935 54.840 -0.181 0.000 0.828 150 L CB 2.430 44.347 42.059 -0.237 0.000 1.249 150 L HN -0.225 nan 8.230 nan 0.000 0.409 151 V N 3.042 122.913 119.914 -0.073 0.000 2.569 151 V HA 0.284 4.404 4.120 0.000 0.000 0.301 151 V C -0.688 175.441 176.094 0.057 0.000 1.044 151 V CA -0.730 61.567 62.300 -0.004 0.000 0.874 151 V CB 1.694 33.532 31.823 0.024 0.000 1.002 151 V HN 0.814 nan 8.190 nan 0.000 0.424 152 D N 3.821 124.251 120.400 0.050 0.000 2.692 152 D HA -0.218 4.422 4.640 0.000 0.000 0.233 152 D C 0.772 177.121 176.300 0.082 0.000 1.172 152 D CA 1.441 55.489 54.000 0.082 0.000 0.636 152 D CB -1.008 39.865 40.800 0.122 0.000 1.028 152 D HN 0.948 nan 8.370 nan 0.000 0.419 153 N N -0.692 117.971 118.700 -0.063 0.000 2.747 153 N HA -0.252 4.489 4.740 0.000 0.000 0.249 153 N C -1.293 173.985 175.510 -0.385 0.000 1.107 153 N CA 1.166 54.084 53.050 -0.221 0.000 0.707 153 N CB -1.031 37.339 38.487 -0.196 0.000 1.054 153 N HN 0.624 nan 8.380 nan 0.000 0.555 154 H N -0.650 118.315 119.070 -0.174 0.000 2.589 154 H HA 0.387 4.943 4.556 0.000 0.000 0.351 154 H C -0.647 174.581 175.328 -0.167 0.000 1.074 154 H CA -0.487 55.493 56.048 -0.114 0.000 1.203 154 H CB 0.564 30.311 29.762 -0.026 0.000 1.558 154 H HN 0.057 nan 8.280 nan 0.000 0.522 155 Y N 1.334 121.685 120.300 0.086 0.000 2.346 155 Y HA 0.228 4.778 4.550 0.000 0.000 0.330 155 Y C 0.230 176.159 175.900 0.048 0.000 1.178 155 Y CA -0.314 57.810 58.100 0.039 0.000 1.331 155 Y CB 0.774 39.243 38.460 0.016 0.000 1.253 155 Y HN 0.326 nan 8.280 nan 0.000 0.529 156 V N 4.024 124.034 119.914 0.160 0.000 2.304 156 V HA 0.260 4.380 4.120 0.000 0.000 0.269 156 V C 0.016 176.160 176.094 0.084 0.000 1.036 156 V CA -0.646 61.705 62.300 0.084 0.000 0.840 156 V CB 0.428 32.246 31.823 -0.008 0.000 1.036 156 V HN 0.904 nan 8.190 nan 0.000 0.466 157 T N 3.717 118.342 114.554 0.117 0.000 2.945 157 T HA 0.834 5.185 4.350 0.000 0.000 0.286 157 T C -0.662 174.127 174.700 0.148 0.000 1.025 157 T CA -0.764 61.400 62.100 0.108 0.000 1.039 157 T CB 1.798 70.722 68.868 0.095 0.000 1.068 157 T HN 0.270 nan 8.240 nan 0.000 0.497 158 L N 1.198 122.509 121.223 0.147 0.000 2.362 158 L HA 0.630 4.970 4.340 0.000 0.000 0.271 158 L C -0.064 177.003 176.870 0.330 0.000 1.002 158 L CA -0.853 54.112 54.840 0.209 0.000 0.818 158 L CB 2.078 44.200 42.059 0.104 0.000 1.298 158 L HN 0.810 nan 8.230 nan 0.000 0.420 159 E N 2.410 122.837 120.200 0.378 0.000 2.191 159 E HA 0.269 4.619 4.350 0.000 0.000 0.263 159 E C -1.526 175.248 176.600 0.289 0.000 0.881 159 E CA -0.776 55.831 56.400 0.346 0.000 0.757 159 E CB 1.722 31.636 29.700 0.358 0.000 1.147 159 E HN 0.411 nan 8.360 nan 0.000 0.414 160 F N 5.192 125.187 119.950 0.076 0.000 2.506 160 F HA 0.120 4.647 4.527 0.000 0.000 0.371 160 F C 0.449 176.205 175.800 -0.074 0.000 1.078 160 F CA 0.451 58.313 58.000 -0.228 0.000 1.195 160 F CB 0.721 39.505 39.000 -0.359 0.000 1.099 160 F HN 0.563 nan 8.300 nan 0.000 0.548 161 D N 2.345 122.308 120.400 -0.729 0.000 2.516 161 D HA 0.170 4.810 4.640 0.000 0.000 0.241 161 D C 1.342 177.264 176.300 -0.629 0.000 1.246 161 D CA 0.554 54.269 54.000 -0.475 0.000 0.808 161 D CB 0.016 40.748 40.800 -0.115 0.000 1.147 161 D HN 0.818 nan 8.370 nan 0.000 0.527 162 G N 0.556 108.723 108.800 -1.055 0.000 2.253 162 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 162 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 162 G C 0.073 174.776 174.900 -0.328 0.000 0.998 162 G CA 0.223 44.929 45.100 -0.655 0.000 0.621 162 G HN 0.433 nan 8.290 nan 0.000 0.524 163 E N 1.067 121.080 120.200 -0.311 0.000 2.392 163 E HA 0.341 4.692 4.350 0.000 0.000 0.264 163 E C 0.251 176.714 176.600 -0.229 0.000 1.024 163 E CA 0.164 56.355 56.400 -0.348 0.000 0.903 163 E CB 0.386 29.631 29.700 -0.757 0.000 0.963 163 E HN 0.318 nan 8.360 nan 0.000 0.432 164 Q N 1.762 121.468 119.800 -0.157 0.000 2.248 164 Q HA 0.312 4.652 4.340 0.000 0.000 0.263 164 Q C -0.823 175.165 176.000 -0.019 0.000 1.007 164 Q CA -0.496 55.282 55.803 -0.043 0.000 0.877 164 Q CB 2.126 30.853 28.738 -0.018 0.000 1.315 164 Q HN 0.487 nan 8.270 nan 0.000 0.454 165 Q N 1.795 121.616 119.800 0.036 0.000 2.263 165 Q HA 0.400 4.740 4.340 0.000 0.000 0.266 165 Q C -2.495 173.521 176.000 0.027 0.000 1.002 165 Q CA -1.660 54.158 55.803 0.026 0.000 0.790 165 Q CB 1.899 30.613 28.738 -0.041 0.000 1.272 165 Q HN 0.308 nan 8.270 nan 0.000 0.435 166 P HA 0.091 nan 4.420 nan 0.000 0.276 166 P C -0.636 176.699 177.300 0.059 0.000 1.235 166 P CA -0.459 62.662 63.100 0.035 0.000 0.772 166 P CB 0.640 32.353 31.700 0.022 0.000 0.871 167 L N 5.424 126.699 121.223 0.087 0.000 2.415 167 L HA 0.178 4.518 4.340 0.000 0.000 0.269 167 L C -0.097 176.898 176.870 0.207 0.000 1.244 167 L CA -0.007 54.934 54.840 0.170 0.000 1.113 167 L CB -0.764 41.393 42.059 0.164 0.000 1.352 167 L HN 0.257 nan 8.230 nan 0.000 0.433 168 V N 1.742 121.745 119.914 0.147 0.000 3.049 168 V HA 0.749 4.870 4.120 0.000 0.000 0.309 168 V C -2.672 173.366 176.094 -0.093 0.000 1.148 168 V CA -2.320 59.944 62.300 -0.059 0.000 0.990 168 V CB 1.628 33.403 31.823 -0.079 0.000 1.039 168 V HN 0.311 nan 8.190 nan 0.000 0.430 169 P HA 0.256 nan 4.420 nan 0.000 0.268 169 P C -0.173 177.063 177.300 -0.106 0.000 1.204 169 P CA 0.192 63.154 63.100 -0.229 0.000 0.768 169 P CB 0.547 32.015 31.700 -0.386 0.000 0.842 170 D N 0.703 121.064 120.400 -0.065 0.000 2.144 170 D HA -0.035 4.605 4.640 0.000 0.000 0.200 170 D C 0.070 176.319 176.300 -0.084 0.000 0.978 170 D CA 1.392 55.359 54.000 -0.055 0.000 0.833 170 D CB 0.014 40.805 40.800 -0.015 0.000 0.961 170 D HN 0.441 nan 8.370 nan 0.000 0.470 171 W N 0.698 121.701 121.300 -0.495 0.000 3.217 171 W HA 0.336 4.996 4.660 0.000 0.000 0.323 171 W C -1.533 174.828 176.519 -0.263 0.000 1.216 171 W CA -0.887 56.229 57.345 -0.382 0.000 1.194 171 W CB 1.188 30.351 29.460 -0.495 0.000 1.397 171 W HN -0.350 nan 8.180 nan 0.000 0.537 172 K N 4.282 124.039 120.400 -1.072 0.000 2.477 172 K HA 0.963 5.283 4.320 0.000 0.000 0.255 172 K C -0.264 175.357 176.600 -1.631 0.000 0.952 172 K CA -0.540 55.059 56.287 -1.146 0.000 0.826 172 K CB 2.413 34.602 32.500 -0.517 0.000 1.331 172 K HN 0.934 nan 8.250 nan 0.000 0.437 173 G N 0.642 108.729 108.800 -1.188 0.000 2.534 173 G HA2 0.072 4.032 3.960 0.000 0.000 0.142 173 G HA3 0.072 4.032 3.960 0.000 0.000 0.142 173 G C -2.208 172.683 174.900 -0.016 0.000 1.178 173 G CA -0.599 44.165 45.100 -0.559 0.000 1.037 173 G HN 0.592 nan 8.290 nan 0.000 0.474 174 Y N 1.365 121.776 120.300 0.185 0.000 2.344 174 Y HA 0.706 5.257 4.550 0.000 0.000 0.328 174 Y C -0.608 175.493 175.900 0.334 0.000 1.067 174 Y CA -0.642 57.591 58.100 0.223 0.000 1.247 174 Y CB 2.061 40.530 38.460 0.014 0.000 1.113 174 Y HN 0.567 nan 8.280 nan 0.000 0.465 175 Q N 8.382 128.277 119.800 0.159 0.000 2.401 175 Q HA 0.522 4.862 4.340 0.000 0.000 0.260 175 Q C -2.926 172.947 176.000 -0.211 0.000 1.034 175 Q CA -2.468 53.345 55.803 0.016 0.000 0.737 175 Q CB 1.734 30.444 28.738 -0.046 0.000 1.227 175 Q HN 0.316 nan 8.270 nan 0.000 0.488 176 P HA -0.007 nan 4.420 nan 0.000 0.268 176 P C -0.912 176.216 177.300 -0.287 0.000 1.204 176 P CA -0.109 62.858 63.100 -0.223 0.000 0.768 176 P CB 0.547 32.198 31.700 -0.081 0.000 0.842 177 L N 6.558 127.548 121.223 -0.388 0.000 2.417 177 L HA 0.333 4.673 4.340 0.000 0.000 0.268 177 L C -1.685 174.970 176.870 -0.358 0.000 1.158 177 L CA -1.153 53.343 54.840 -0.574 0.000 0.819 177 L CB -0.600 41.083 42.059 -0.628 0.000 1.112 177 L HN 0.361 nan 8.230 nan 0.000 0.458 178 P HA 0.194 nan 4.420 nan 0.000 0.274 178 P C -0.745 176.477 177.300 -0.131 0.000 1.256 178 P CA -0.581 62.423 63.100 -0.160 0.000 0.795 178 P CB 0.530 32.177 31.700 -0.088 0.000 1.038 179 E N 0.000 120.153 120.200 -0.079 0.000 2.725 179 E HA 0.000 4.350 4.350 0.000 0.000 0.291 179 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 179 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440