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 3h2q_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXRR VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NXXXXXXXXA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -1.851 112.730 114.554 0.046 0.000 3.043 2 T HA 0.438 4.785 4.350 -0.004 0.000 0.272 2 T C 0.318 175.078 174.700 0.099 0.000 0.990 2 T CA 0.277 62.418 62.100 0.068 0.000 0.897 2 T CB -0.037 68.871 68.868 0.066 0.000 1.111 2 T HN 0.550 nan 8.240 nan 0.000 0.529 3 K N 0.511 120.963 120.400 0.087 0.000 2.498 3 K HA 0.814 5.132 4.320 -0.004 0.000 0.254 3 K C -1.407 175.240 176.600 0.078 0.000 0.933 3 K CA -0.796 55.559 56.287 0.114 0.000 0.806 3 K CB 2.616 35.183 32.500 0.111 0.000 1.301 3 K HN 0.246 nan 8.250 nan 0.000 0.432 4 A N 1.219 124.105 122.820 0.111 0.000 2.569 4 A HA 0.874 5.191 4.320 -0.004 0.000 0.290 4 A C -1.696 175.978 177.584 0.151 0.000 1.136 4 A CA -0.725 51.356 52.037 0.074 0.000 0.710 4 A CB 2.007 20.968 19.000 -0.063 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.413 5 V N -1.074 118.908 119.914 0.112 0.000 3.147 5 V HA 0.719 4.837 4.120 -0.004 0.000 0.306 5 V C -1.500 174.657 176.094 0.105 0.000 1.209 5 V CA -0.238 62.117 62.300 0.090 0.000 1.023 5 V CB 1.844 33.661 31.823 -0.010 0.000 1.059 5 V HN 1.814 nan 8.190 nan 0.000 0.435 6 C N 4.622 123.978 119.300 0.093 0.000 2.701 6 C HA 0.779 5.236 4.460 -0.004 0.000 0.336 6 C C -1.020 173.981 174.990 0.018 0.000 1.123 6 C CA -0.305 58.756 59.018 0.072 0.000 1.326 6 C CB 0.904 28.739 27.740 0.158 0.000 1.833 6 C HN 0.845 nan 8.230 nan 0.000 0.473 7 V N 7.317 127.231 119.914 0.001 0.000 2.350 7 V HA 0.390 4.508 4.120 -0.004 0.000 0.276 7 V C 0.058 176.146 176.094 -0.010 0.000 1.028 7 V CA -0.218 62.075 62.300 -0.011 0.000 0.860 7 V CB 1.218 33.031 31.823 -0.017 0.000 0.990 7 V HN 0.749 nan 8.190 nan 0.000 0.453 8 L N 6.326 127.544 121.223 -0.008 0.000 2.305 8 L HA 0.597 4.934 4.340 -0.004 0.000 0.281 8 L C 0.072 176.928 176.870 -0.024 0.000 1.085 8 L CA -0.180 54.653 54.840 -0.012 0.000 0.813 8 L CB 0.815 42.877 42.059 0.004 0.000 1.157 8 L HN 0.606 nan 8.230 nan 0.000 0.436 9 K N 1.857 122.239 120.400 -0.030 0.000 2.532 9 K HA 0.820 5.138 4.320 -0.004 0.000 0.265 9 K C -0.469 176.107 176.600 -0.039 0.000 0.948 9 K CA -0.881 55.386 56.287 -0.032 0.000 0.842 9 K CB 2.522 35.005 32.500 -0.027 0.000 1.392 9 K HN 0.679 nan 8.250 nan 0.000 0.436 10 G N -0.147 108.631 108.800 -0.037 0.000 2.815 10 G HA2 0.187 4.144 3.960 -0.004 0.000 0.305 10 G HA3 0.187 4.144 3.960 -0.004 0.000 0.305 10 G C -0.747 174.136 174.900 -0.029 0.000 1.277 10 G CA -0.444 44.633 45.100 -0.038 0.000 0.795 10 G HN 0.488 nan 8.290 nan 0.000 0.528 11 D N -0.309 120.076 120.400 -0.026 0.000 2.323 11 D HA 0.145 4.783 4.640 -0.004 0.000 0.209 11 D C 1.497 177.787 176.300 -0.016 0.000 0.973 11 D CA 1.010 54.999 54.000 -0.018 0.000 0.874 11 D CB 0.472 41.263 40.800 -0.014 0.000 0.930 11 D HN 0.415 nan 8.370 nan 0.000 0.521 12 G N 0.781 109.569 108.800 -0.020 0.000 2.736 12 G HA2 0.332 4.290 3.960 -0.004 0.000 0.229 12 G HA3 0.332 4.290 3.960 -0.004 0.000 0.229 12 G C -1.773 173.113 174.900 -0.023 0.000 1.380 12 G CA -0.538 44.551 45.100 -0.018 0.000 1.040 12 G HN -0.087 nan 8.290 nan 0.000 0.568 13 P HA 0.183 nan 4.420 nan 0.000 0.255 13 P C 0.119 177.396 177.300 -0.038 0.000 1.248 13 P CA -0.168 62.915 63.100 -0.027 0.000 0.807 13 P CB 0.291 31.976 31.700 -0.024 0.000 1.150 14 V N 2.711 122.597 119.914 -0.048 0.000 2.479 14 V HA 0.117 4.235 4.120 -0.004 0.000 0.281 14 V C 0.512 176.575 176.094 -0.052 0.000 1.031 14 V CA 0.421 62.683 62.300 -0.065 0.000 1.038 14 V CB -0.270 31.501 31.823 -0.086 0.000 0.981 14 V HN 0.299 nan 8.190 nan 0.000 0.478 15 Q N 3.972 123.742 119.800 -0.051 0.000 2.435 15 Q HA 0.849 5.186 4.340 -0.004 0.000 0.282 15 Q C -0.552 175.423 176.000 -0.041 0.000 1.020 15 Q CA -0.909 54.870 55.803 -0.040 0.000 0.820 15 Q CB 2.732 31.450 28.738 -0.033 0.000 1.436 15 Q HN 0.780 nan 8.270 nan 0.000 0.395 16 G N 0.740 109.520 108.800 -0.033 0.000 2.466 16 G HA2 0.541 4.499 3.960 -0.004 0.000 0.291 16 G HA3 0.541 4.499 3.960 -0.004 0.000 0.291 16 G C -1.811 173.068 174.900 -0.036 0.000 1.460 16 G CA -0.874 44.204 45.100 -0.037 0.000 0.791 16 G HN 0.551 nan 8.290 nan 0.000 0.505 17 I N 0.935 121.473 120.570 -0.053 0.000 2.436 17 I HA 0.453 4.620 4.170 -0.004 0.000 0.289 17 I C -0.710 175.329 176.117 -0.130 0.000 1.010 17 I CA -0.860 60.395 61.300 -0.075 0.000 1.098 17 I CB 1.938 39.892 38.000 -0.077 0.000 1.266 17 I HN 0.150 nan 8.210 nan 0.000 0.434 18 I N 5.762 126.244 120.570 -0.147 0.000 2.418 18 I HA 0.355 4.523 4.170 -0.004 0.000 0.287 18 I C -0.413 175.425 176.117 -0.466 0.000 1.008 18 I CA -0.614 60.515 61.300 -0.285 0.000 1.104 18 I CB 1.529 39.438 38.000 -0.152 0.000 1.264 18 I HN 0.541 nan 8.210 nan 0.000 0.438 19 N N 6.036 124.230 118.700 -0.842 0.000 2.487 19 N HA 0.591 5.329 4.740 -0.004 0.000 0.292 19 N C -1.128 173.722 175.510 -1.100 0.000 1.108 19 N CA -0.183 52.244 53.050 -1.038 0.000 0.956 19 N CB 2.038 39.389 38.487 -1.894 0.000 1.176 19 N HN 0.258 nan 8.380 nan 0.000 0.484 20 F N -0.012 119.691 119.950 -0.413 0.000 2.565 20 F HA 0.371 4.895 4.527 -0.004 0.000 0.313 20 F C 0.326 176.181 175.800 0.092 0.000 1.091 20 F CA -0.776 57.175 58.000 -0.081 0.000 0.915 20 F CB 2.271 41.252 39.000 -0.032 0.000 1.208 20 F HN 0.347 nan 8.300 nan 0.000 0.453 21 E N 2.194 122.671 120.200 0.463 0.000 2.304 21 E HA 0.296 4.644 4.350 -0.004 0.000 0.277 21 E C -1.825 174.933 176.600 0.263 0.000 0.898 21 E CA -0.677 55.947 56.400 0.374 0.000 0.764 21 E CB 2.004 31.988 29.700 0.473 0.000 1.216 21 E HN 0.694 nan 8.360 nan 0.000 0.419 22 Q N 4.573 124.482 119.800 0.182 0.000 2.414 22 Q HA 0.274 4.611 4.340 -0.004 0.000 0.256 22 Q C -0.366 175.691 176.000 0.095 0.000 0.974 22 Q CA -0.347 55.535 55.803 0.132 0.000 0.723 22 Q CB 1.083 29.891 28.738 0.117 0.000 1.281 22 Q HN 0.583 nan 8.270 nan 0.000 0.470 23 K N 1.548 121.996 120.400 0.080 0.000 2.228 23 K HA -0.010 4.308 4.320 -0.004 0.000 0.202 23 K C -0.346 176.282 176.600 0.046 0.000 1.051 23 K CA 0.917 57.239 56.287 0.058 0.000 0.960 23 K CB 0.438 32.965 32.500 0.045 0.000 0.743 23 K HN 0.428 nan 8.250 nan 0.000 0.458 24 E N -0.001 120.227 120.200 0.046 0.000 2.222 24 E HA 0.208 4.556 4.350 -0.004 0.000 0.267 24 E C -1.217 175.405 176.600 0.037 0.000 0.884 24 E CA -0.336 56.086 56.400 0.036 0.000 0.764 24 E CB 2.034 31.752 29.700 0.030 0.000 1.169 24 E HN -0.098 nan 8.360 nan 0.000 0.413 25 S N 3.404 119.121 115.700 0.029 0.000 2.552 25 S HA -0.013 4.454 4.470 -0.004 0.000 0.289 25 S C 0.491 175.105 174.600 0.023 0.000 1.304 25 S CA -0.057 58.158 58.200 0.026 0.000 1.063 25 S CB 0.004 63.215 63.200 0.017 0.000 0.848 25 S HN 0.671 nan 8.310 nan 0.000 0.499 26 N N -0.309 118.406 118.700 0.024 0.000 2.900 26 N HA -0.143 4.594 4.740 -0.004 0.000 0.240 26 N C 0.426 175.955 175.510 0.032 0.000 0.953 26 N CA 1.397 54.459 53.050 0.019 0.000 0.950 26 N CB -1.479 37.009 38.487 0.002 0.000 1.102 26 N HN 0.775 nan 8.380 nan 0.000 0.593 27 G N 0.393 109.218 108.800 0.042 0.000 2.588 27 G HA2 0.500 4.458 3.960 -0.004 0.000 0.281 27 G HA3 0.500 4.458 3.960 -0.004 0.000 0.281 27 G C -2.467 172.473 174.900 0.067 0.000 1.236 27 G CA -0.617 44.512 45.100 0.048 0.000 0.969 27 G HN -0.009 nan 8.290 nan 0.000 0.504 28 P HA 0.252 nan 4.420 nan 0.000 0.271 28 P C -0.501 176.868 177.300 0.115 0.000 1.218 28 P CA -0.331 62.822 63.100 0.089 0.000 0.780 28 P CB 1.169 32.914 31.700 0.074 0.000 0.901 29 V N 3.939 123.942 119.914 0.149 0.000 2.394 29 V HA 0.257 4.374 4.120 -0.004 0.000 0.282 29 V C 0.453 176.682 176.094 0.225 0.000 1.031 29 V CA -0.457 61.964 62.300 0.203 0.000 0.881 29 V CB 0.967 32.937 31.823 0.245 0.000 0.982 29 V HN 0.417 nan 8.190 nan 0.000 0.451 30 K N 3.388 123.941 120.400 0.255 0.000 2.201 30 K HA 0.671 4.989 4.320 -0.004 0.000 0.278 30 K C -1.071 175.771 176.600 0.404 0.000 1.027 30 K CA -0.454 55.999 56.287 0.278 0.000 0.909 30 K CB 1.841 34.452 32.500 0.185 0.000 1.062 30 K HN 0.489 nan 8.250 nan 0.000 0.465 31 V N 3.995 124.085 119.914 0.294 0.000 2.444 31 V HA 0.518 4.635 4.120 -0.004 0.000 0.294 31 V C -1.064 175.149 176.094 0.198 0.000 1.022 31 V CA -0.860 61.461 62.300 0.036 0.000 0.850 31 V CB 0.383 32.172 31.823 -0.055 0.000 0.992 31 V HN 0.918 nan 8.190 nan 0.000 0.426 32 W N 3.449 124.635 121.300 -0.189 0.000 3.167 32 W HA 0.955 5.613 4.660 -0.003 0.000 0.324 32 W C -0.107 176.343 176.519 -0.114 0.000 1.230 32 W CA -0.131 57.145 57.345 -0.114 0.000 1.184 32 W CB 1.479 30.898 29.460 -0.070 0.000 1.414 32 W HN 0.980 nan 8.180 nan 0.000 0.551 33 G N 0.422 109.217 108.800 -0.009 0.000 2.367 33 G HA2 0.441 4.399 3.960 -0.004 0.000 0.272 33 G HA3 0.441 4.399 3.960 -0.004 0.000 0.272 33 G C -1.642 173.236 174.900 -0.037 0.000 1.271 33 G CA -0.226 44.815 45.100 -0.099 0.000 0.893 33 G HN 1.147 nan 8.290 nan 0.000 0.485 34 S N -1.078 114.587 115.700 -0.060 0.000 2.540 34 S HA 0.789 5.256 4.470 -0.004 0.000 0.275 34 S C -1.226 173.333 174.600 -0.069 0.000 1.123 34 S CA -0.656 57.511 58.200 -0.055 0.000 0.907 34 S CB 1.178 64.361 63.200 -0.029 0.000 1.081 34 S HN 0.762 nan 8.310 nan 0.000 0.476 35 I N 4.083 124.602 120.570 -0.085 0.000 2.545 35 I HA 0.514 4.681 4.170 -0.004 0.000 0.292 35 I C -0.289 175.779 176.117 -0.081 0.000 1.040 35 I CA -0.743 60.506 61.300 -0.086 0.000 1.068 35 I CB 2.187 40.116 38.000 -0.118 0.000 1.251 35 I HN 0.683 nan 8.210 nan 0.000 0.424 36 K N 2.920 123.278 120.400 -0.069 0.000 2.346 36 K HA 0.833 5.151 4.320 -0.004 0.000 0.238 36 K C 0.514 177.073 176.600 -0.068 0.000 1.039 36 K CA -0.458 55.793 56.287 -0.061 0.000 0.861 36 K CB 1.925 34.400 32.500 -0.042 0.000 1.278 36 K HN 0.727 nan 8.250 nan 0.000 0.460 37 G N 0.133 108.899 108.800 -0.057 0.000 2.143 37 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.249 37 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.249 37 G C -0.263 174.592 174.900 -0.074 0.000 0.981 37 G CA 0.287 45.355 45.100 -0.054 0.000 0.665 37 G HN 0.348 nan 8.290 nan 0.000 0.528 38 L N 1.211 122.372 121.223 -0.102 0.000 2.399 38 L HA 0.590 4.928 4.340 -0.004 0.000 0.265 38 L C 1.497 178.352 176.870 -0.024 0.000 1.089 38 L CA -0.304 54.439 54.840 -0.162 0.000 0.802 38 L CB 1.179 43.058 42.059 -0.301 0.000 1.180 38 L HN 0.345 nan 8.230 nan 0.000 0.454 39 T N -1.649 112.953 114.554 0.080 0.000 2.919 39 T HA 0.095 4.442 4.350 -0.004 0.000 0.302 39 T C 0.050 174.883 174.700 0.221 0.000 1.031 39 T CA -0.749 61.447 62.100 0.158 0.000 1.127 39 T CB 0.892 69.863 68.868 0.171 0.000 0.952 39 T HN 0.634 nan 8.240 nan 0.000 0.540 40 E N 1.496 121.759 120.200 0.105 0.000 2.608 40 E HA 0.344 4.692 4.350 -0.004 0.000 0.259 40 E C 0.780 177.418 176.600 0.062 0.000 0.951 40 E CA 0.928 57.372 56.400 0.074 0.000 0.945 40 E CB -0.607 29.114 29.700 0.035 0.000 0.916 40 E HN 1.153 nan 8.360 nan 0.000 0.477 41 G N 2.611 111.441 108.800 0.050 0.000 2.331 41 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.479 41 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.479 41 G C -0.964 173.912 174.900 -0.040 0.000 1.262 41 G CA -0.584 44.505 45.100 -0.019 0.000 1.029 41 G HN 0.554 nan 8.290 nan 0.000 0.487 42 L N 1.290 122.436 121.223 -0.128 0.000 2.371 42 L HA 0.551 4.889 4.340 -0.004 0.000 0.272 42 L C 0.170 176.861 176.870 -0.298 0.000 1.124 42 L CA -0.576 54.197 54.840 -0.112 0.000 0.816 42 L CB 0.963 42.983 42.059 -0.065 0.000 1.129 42 L HN 0.546 nan 8.230 nan 0.000 0.448 43 H N 1.618 120.690 119.070 0.002 0.000 2.782 43 H HA 0.204 4.758 4.556 -0.004 0.000 0.347 43 H C -0.020 175.335 175.328 0.044 0.000 1.038 43 H CA -0.684 55.383 56.048 0.031 0.000 1.255 43 H CB 2.018 31.790 29.762 0.016 0.000 1.623 43 H HN 0.769 nan 8.280 nan 0.000 0.525 44 G N 1.796 110.692 108.800 0.161 0.000 2.391 44 G HA2 0.112 4.070 3.960 -0.004 0.000 0.234 44 G HA3 0.112 4.070 3.960 -0.004 0.000 0.234 44 G C -0.882 174.019 174.900 0.002 0.000 1.284 44 G CA 0.167 45.272 45.100 0.008 0.000 0.873 44 G HN 0.355 nan 8.290 nan 0.000 0.549 45 F N 2.572 122.277 119.950 -0.408 0.000 2.577 45 F HA 0.477 5.001 4.527 -0.004 0.000 0.344 45 F C -0.189 175.498 175.800 -0.189 0.000 1.145 45 F CA -1.130 56.748 58.000 -0.204 0.000 0.996 45 F CB 1.110 40.088 39.000 -0.037 0.000 1.248 45 F HN 0.597 nan 8.300 nan 0.000 0.447 46 H N 2.904 121.968 119.070 -0.010 0.000 2.851 46 H HA 0.615 5.168 4.556 -0.004 0.000 0.372 46 H C -1.133 174.106 175.328 -0.148 0.000 1.158 46 H CA -1.411 54.557 56.048 -0.134 0.000 1.159 46 H CB 2.269 31.890 29.762 -0.236 0.000 1.757 46 H HN 0.193 nan 8.280 nan 0.000 0.546 47 V N 3.344 123.228 119.914 -0.049 0.000 2.461 47 V HA 0.097 4.214 4.120 -0.004 0.000 0.275 47 V C 0.237 176.293 176.094 -0.063 0.000 1.047 47 V CA -0.314 61.963 62.300 -0.037 0.000 0.955 47 V CB 0.277 32.077 31.823 -0.039 0.000 0.988 47 V HN 0.737 nan 8.190 nan 0.000 0.471 48 H N 2.610 121.609 119.070 -0.119 0.000 2.525 48 H HA 0.249 4.802 4.556 -0.004 0.000 0.340 48 H C 0.814 176.030 175.328 -0.186 0.000 1.168 48 H CA -0.470 55.517 56.048 -0.101 0.000 1.247 48 H CB 2.391 32.118 29.762 -0.058 0.000 1.568 48 H HN 0.760 nan 8.280 nan 0.000 0.536 49 E N 1.806 121.905 120.200 -0.169 0.000 2.051 49 E HA -0.112 4.236 4.350 -0.004 0.000 0.192 49 E C -0.448 175.791 176.600 -0.602 0.000 0.991 49 E CA 1.129 57.234 56.400 -0.491 0.000 0.799 49 E CB 0.251 29.440 29.700 -0.852 0.000 0.748 49 E HN 0.237 nan 8.360 nan 0.000 0.449 50 F N -0.608 119.341 119.950 -0.001 0.000 2.443 50 F HA 0.424 4.948 4.527 -0.004 0.000 0.335 50 F C 0.950 176.719 175.800 -0.051 0.000 1.104 50 F CA -0.824 57.157 58.000 -0.031 0.000 1.013 50 F CB 1.755 40.753 39.000 -0.003 0.000 1.136 50 F HN -0.120 nan 8.300 nan 0.000 0.470 51 G N 1.306 110.177 108.800 0.119 0.000 3.581 51 G HA2 0.117 4.074 3.960 -0.004 0.000 0.255 51 G HA3 0.117 4.074 3.960 -0.004 0.000 0.255 51 G C -0.801 174.124 174.900 0.042 0.000 1.121 51 G CA -0.124 44.994 45.100 0.029 0.000 1.739 51 G HN 0.501 nan 8.290 nan 0.000 0.646 52 D N 0.290 120.734 120.400 0.074 0.000 2.453 52 D HA 0.106 4.743 4.640 -0.004 0.000 0.238 52 D C 0.038 176.349 176.300 0.020 0.000 1.088 52 D CA -0.573 53.450 54.000 0.039 0.000 0.854 52 D CB 0.616 41.439 40.800 0.039 0.000 1.076 52 D HN 0.219 nan 8.370 nan 0.000 0.533 53 N N 2.644 121.343 118.700 -0.002 0.000 2.273 53 N HA -0.048 4.690 4.740 -0.004 0.000 0.231 53 N C 1.041 176.543 175.510 -0.014 0.000 1.134 53 N CA 0.065 53.108 53.050 -0.012 0.000 0.856 53 N CB 0.547 39.022 38.487 -0.019 0.000 1.068 53 N HN 0.416 nan 8.380 nan 0.000 0.510 54 T N -2.496 112.050 114.554 -0.013 0.000 2.833 54 T HA -0.020 4.327 4.350 -0.004 0.000 0.269 54 T C 1.167 175.859 174.700 -0.014 0.000 1.054 54 T CA 0.931 63.021 62.100 -0.016 0.000 1.135 54 T CB -0.035 68.820 68.868 -0.022 0.000 0.869 54 T HN 0.171 nan 8.240 nan 0.000 0.466 55 A N 0.666 123.480 122.820 -0.011 0.000 2.985 55 A HA 0.741 5.059 4.320 -0.004 0.000 0.303 55 A C 1.159 178.736 177.584 -0.012 0.000 1.048 55 A CA -0.040 51.992 52.037 -0.009 0.000 1.016 55 A CB -0.769 18.228 19.000 -0.004 0.000 1.118 55 A HN 1.160 nan 8.150 nan 0.000 0.529 56 G N -0.647 108.143 108.800 -0.017 0.000 2.569 56 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.259 56 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.259 56 G C 1.011 175.890 174.900 -0.035 0.000 1.263 56 G CA 0.019 45.104 45.100 -0.026 0.000 0.928 56 G HN 0.922 nan 8.290 nan 0.000 0.572 57 c N 0.142 118.709 118.600 -0.055 0.000 2.456 57 c HA 0.134 4.702 4.570 -0.004 0.000 0.279 57 c C 3.085 177.129 174.090 -0.077 0.000 1.427 57 c CA 1.679 57.954 56.329 -0.090 0.000 1.778 57 c CB -1.590 40.837 42.510 -0.138 0.000 1.842 57 c HN 0.836 nan 8.230 nan 0.000 0.531 58 T N 1.658 116.191 114.554 -0.035 0.000 2.833 58 T HA -0.131 4.216 4.350 -0.004 0.000 0.269 58 T C 1.858 176.576 174.700 0.030 0.000 1.054 58 T CA 1.909 64.009 62.100 -0.001 0.000 1.135 58 T CB -0.306 68.570 68.868 0.012 0.000 0.869 58 T HN 0.783 nan 8.240 nan 0.000 0.466 59 S N 1.125 116.840 115.700 0.025 0.000 2.603 59 S HA 0.353 4.821 4.470 -0.004 0.000 0.220 59 S C 2.112 176.784 174.600 0.119 0.000 0.967 59 S CA 0.309 58.542 58.200 0.055 0.000 0.920 59 S CB -0.233 62.979 63.200 0.020 0.000 0.773 59 S HN 0.465 nan 8.310 nan 0.000 0.529 60 A N 1.537 124.411 122.820 0.089 0.000 2.172 60 A HA 0.474 4.792 4.320 -0.004 0.000 0.216 60 A C 1.638 179.378 177.584 0.260 0.000 1.154 60 A CA 0.744 52.859 52.037 0.131 0.000 0.701 60 A CB -1.310 17.680 19.000 -0.018 0.000 0.789 60 A HN 1.381 nan 8.150 nan 0.000 0.465 61 G N -0.778 108.191 108.800 0.283 0.000 2.593 61 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.237 61 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.237 61 G C -2.547 172.540 174.900 0.311 0.000 1.312 61 G CA -0.169 45.134 45.100 0.338 0.000 0.896 61 G HN 0.543 nan 8.290 nan 0.000 0.574 62 P HA 0.293 nan 4.420 nan 0.000 0.278 62 P C -0.084 177.177 177.300 -0.065 0.000 1.266 62 P CA -0.345 62.830 63.100 0.125 0.000 0.807 62 P CB 0.530 32.265 31.700 0.059 0.000 1.094 63 H N -0.015 118.828 119.070 -0.378 0.000 3.209 63 H HA -0.106 4.448 4.556 -0.004 0.000 0.297 63 H C -0.149 175.032 175.328 -0.246 0.000 0.936 63 H CA 0.387 56.123 56.048 -0.520 0.000 1.392 63 H CB -0.379 29.137 29.762 -0.409 0.000 1.349 63 H HN 0.194 nan 8.280 nan 0.000 0.568 64 F N 4.753 124.547 119.950 -0.260 0.000 2.504 64 F HA 0.173 4.699 4.527 -0.002 0.000 0.369 64 F C -0.352 175.378 175.800 -0.117 0.000 1.082 64 F CA -0.418 57.466 58.000 -0.193 0.000 1.216 64 F CB 0.137 39.015 39.000 -0.203 0.000 1.108 64 F HN 0.624 nan 8.300 nan 0.000 0.554 65 N N 6.316 124.630 118.700 -0.644 0.000 2.969 65 N HA 0.314 5.052 4.740 -0.004 0.000 0.230 65 N C -2.794 172.404 175.510 -0.520 0.000 1.397 65 N CA -1.039 51.638 53.050 -0.621 0.000 0.762 65 N CB 0.546 38.843 38.487 -0.317 0.000 1.495 65 N HN 0.258 nan 8.380 nan 0.000 0.583 80 R N 1.133 121.531 120.500 -0.169 0.000 2.641 80 R HA 0.150 4.488 4.340 -0.004 0.000 0.269 80 R C 1.128 177.347 176.300 -0.135 0.000 1.074 80 R CA -0.130 55.850 56.100 -0.199 0.000 1.133 80 R CB 0.795 30.909 30.300 -0.310 0.000 1.029 80 R HN 0.474 nan 8.270 nan 0.000 0.488 81 V N 1.905 121.662 119.914 -0.262 0.000 2.324 81 V HA -0.229 3.889 4.120 -0.004 0.000 0.250 81 V C 2.020 178.070 176.094 -0.073 0.000 1.060 81 V CA 2.473 64.591 62.300 -0.304 0.000 1.042 81 V CB -0.650 30.735 31.823 -0.729 0.000 0.650 81 V HN 1.107 nan 8.190 nan 0.000 0.450 82 G N -0.708 108.100 108.800 0.013 0.000 2.744 82 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.211 82 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.211 82 G C 0.478 175.447 174.900 0.116 0.000 1.143 82 G CA 0.249 45.414 45.100 0.109 0.000 0.788 82 G HN 0.524 nan 8.290 nan 0.000 0.534 83 D N 0.760 121.318 120.400 0.263 0.000 2.344 83 D HA 0.129 4.767 4.640 -0.004 0.000 0.253 83 D C 0.966 177.429 176.300 0.272 0.000 1.255 83 D CA -0.230 54.009 54.000 0.398 0.000 0.894 83 D CB 0.394 41.356 40.800 0.270 0.000 1.067 83 D HN 0.077 nan 8.370 nan 0.000 0.492 84 L N 3.610 125.020 121.223 0.312 0.000 2.872 84 L HA 0.335 4.673 4.340 -0.004 0.000 0.245 84 L C 1.528 178.585 176.870 0.311 0.000 1.211 84 L CA -0.125 54.876 54.840 0.267 0.000 1.013 84 L CB -0.444 41.748 42.059 0.221 0.000 1.326 84 L HN 0.701 nan 8.230 nan 0.000 0.525 85 G N 0.945 109.921 108.800 0.293 0.000 2.509 85 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.259 85 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.259 85 G C -0.258 174.771 174.900 0.215 0.000 1.169 85 G CA -0.411 44.825 45.100 0.227 0.000 0.953 85 G HN 0.305 nan 8.290 nan 0.000 0.563 86 N N -0.345 118.441 118.700 0.144 0.000 2.381 86 N HA 0.671 5.409 4.740 -0.004 0.000 0.294 86 N C 0.013 175.523 175.510 -0.001 0.000 1.216 86 N CA 0.249 53.354 53.050 0.091 0.000 0.803 86 N CB 2.205 40.725 38.487 0.056 0.000 1.372 86 N HN 1.276 nan 8.380 nan 0.000 0.500 87 V N -1.934 117.927 119.914 -0.087 0.000 2.881 87 V HA 0.743 4.860 4.120 -0.004 0.000 0.316 87 V C -0.108 175.955 176.094 -0.052 0.000 1.070 87 V CA -0.479 61.704 62.300 -0.195 0.000 0.976 87 V CB 1.589 33.123 31.823 -0.481 0.000 1.038 87 V HN 0.583 nan 8.190 nan 0.000 0.446 88 T N 2.618 117.140 114.554 -0.054 0.000 2.791 88 T HA 0.756 5.104 4.350 -0.004 0.000 0.288 88 T C -0.008 174.694 174.700 0.004 0.000 0.999 88 T CA 0.091 62.191 62.100 -0.000 0.000 0.952 88 T CB 1.095 69.957 68.868 -0.010 0.000 0.938 88 T HN 1.310 nan 8.240 nan 0.000 0.444 89 A N 3.582 126.437 122.820 0.060 0.000 2.331 89 A HA 0.611 4.929 4.320 -0.004 0.000 0.283 89 A C 0.427 178.027 177.584 0.027 0.000 1.142 89 A CA -0.838 51.220 52.037 0.034 0.000 0.812 89 A CB 0.210 19.247 19.000 0.060 0.000 1.074 89 A HN 0.858 nan 8.150 nan 0.000 0.497 90 D N 1.421 121.826 120.400 0.007 0.000 2.447 90 D HA 0.069 4.706 4.640 -0.004 0.000 0.265 90 D C 1.111 177.416 176.300 0.009 0.000 1.250 90 D CA -0.170 53.833 54.000 0.005 0.000 1.046 90 D CB 0.386 41.184 40.800 -0.002 0.000 1.095 90 D HN 0.548 nan 8.370 nan 0.000 0.555 91 K N -0.993 119.411 120.400 0.006 0.000 2.360 91 K HA -0.130 4.187 4.320 -0.004 0.000 0.201 91 K C 0.084 176.687 176.600 0.005 0.000 1.046 91 K CA 1.057 57.348 56.287 0.007 0.000 0.945 91 K CB -0.158 32.344 32.500 0.005 0.000 0.750 91 K HN 0.209 nan 8.250 nan 0.000 0.464 92 D N 0.548 120.949 120.400 0.001 0.000 2.339 92 D HA 0.060 4.698 4.640 -0.004 0.000 0.217 92 D C 0.920 177.217 176.300 -0.005 0.000 1.050 92 D CA 0.921 54.920 54.000 -0.002 0.000 0.856 92 D CB 0.724 41.521 40.800 -0.005 0.000 0.922 92 D HN 0.527 nan 8.370 nan 0.000 0.518 93 G N 0.435 109.233 108.800 -0.002 0.000 2.132 93 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.234 93 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.234 93 G C 0.202 175.083 174.900 -0.031 0.000 0.989 93 G CA 0.106 45.200 45.100 -0.010 0.000 0.676 93 G HN 0.264 nan 8.290 nan 0.000 0.522 94 V N 0.725 120.624 119.914 -0.026 0.000 2.394 94 V HA 0.772 4.890 4.120 -0.004 0.000 0.282 94 V C 0.569 176.638 176.094 -0.042 0.000 1.031 94 V CA -0.130 62.148 62.300 -0.037 0.000 0.881 94 V CB 1.623 33.430 31.823 -0.027 0.000 0.982 94 V HN 1.151 nan 8.190 nan 0.000 0.451 95 A N 3.772 126.551 122.820 -0.068 0.000 2.267 95 A HA 0.594 4.911 4.320 -0.004 0.000 0.315 95 A C -0.444 177.087 177.584 -0.087 0.000 1.297 95 A CA -0.643 51.344 52.037 -0.083 0.000 0.865 95 A CB 0.194 19.117 19.000 -0.128 0.000 1.165 95 A HN 0.748 nan 8.150 nan 0.000 0.513 96 D N 2.021 122.385 120.400 -0.060 0.000 2.317 96 D HA 0.362 5.000 4.640 -0.004 0.000 0.252 96 D C -0.316 175.950 176.300 -0.057 0.000 1.174 96 D CA 0.345 54.319 54.000 -0.043 0.000 0.866 96 D CB 1.701 42.491 40.800 -0.016 0.000 1.127 96 D HN 0.177 nan 8.370 nan 0.000 0.467 97 V N 1.851 121.734 119.914 -0.053 0.000 2.398 97 V HA 0.473 4.590 4.120 -0.004 0.000 0.286 97 V C 0.177 176.296 176.094 0.043 0.000 1.026 97 V CA -0.429 61.831 62.300 -0.067 0.000 0.868 97 V CB 1.718 33.446 31.823 -0.157 0.000 0.982 97 V HN 0.518 nan 8.190 nan 0.000 0.443 98 S N 6.010 121.738 115.700 0.047 0.000 2.609 98 S HA 0.693 5.160 4.470 -0.004 0.000 0.250 98 S C -1.134 173.514 174.600 0.080 0.000 1.112 98 S CA -0.375 57.881 58.200 0.094 0.000 1.102 98 S CB 0.226 63.459 63.200 0.054 0.000 1.124 98 S HN 0.549 nan 8.310 nan 0.000 0.460 99 I N 2.859 123.499 120.570 0.118 0.000 2.730 99 I HA 0.540 4.707 4.170 -0.004 0.000 0.298 99 I C -0.384 175.811 176.117 0.130 0.000 1.089 99 I CA -0.700 60.671 61.300 0.119 0.000 1.041 99 I CB 2.343 40.438 38.000 0.159 0.000 1.235 99 I HN 0.520 nan 8.210 nan 0.000 0.423 100 E N 4.431 124.697 120.200 0.110 0.000 2.210 100 E HA 0.296 4.643 4.350 -0.004 0.000 0.266 100 E C -1.831 174.839 176.600 0.116 0.000 0.883 100 E CA -0.524 55.943 56.400 0.112 0.000 0.761 100 E CB 1.902 31.649 29.700 0.077 0.000 1.156 100 E HN 0.551 nan 8.360 nan 0.000 0.412 101 D N 2.578 123.059 120.400 0.135 0.000 2.863 101 D HA 0.192 4.830 4.640 -0.004 0.000 0.245 101 D C -0.501 175.875 176.300 0.125 0.000 1.211 101 D CA -0.458 53.621 54.000 0.132 0.000 0.888 101 D CB 2.041 42.937 40.800 0.159 0.000 1.483 101 D HN 0.351 nan 8.370 nan 0.000 0.533 102 S N 1.787 117.550 115.700 0.106 0.000 2.556 102 S HA 0.068 4.535 4.470 -0.004 0.000 0.216 102 S C 1.579 176.250 174.600 0.118 0.000 0.970 102 S CA -0.214 58.046 58.200 0.099 0.000 0.912 102 S CB 0.808 64.053 63.200 0.075 0.000 0.790 102 S HN 0.415 nan 8.310 nan 0.000 0.504 103 V N 2.035 122.028 119.914 0.132 0.000 2.672 103 V HA 0.228 4.345 4.120 -0.004 0.000 0.242 103 V C 1.036 177.267 176.094 0.228 0.000 1.059 103 V CA 0.235 62.639 62.300 0.172 0.000 1.081 103 V CB -0.333 31.547 31.823 0.095 0.000 0.752 103 V HN 0.556 nan 8.190 nan 0.000 0.472 104 I N -0.990 119.678 120.570 0.163 0.000 2.938 104 I HA 0.472 4.640 4.170 -0.004 0.000 0.285 104 I C 0.134 176.360 176.117 0.183 0.000 1.182 104 I CA 0.578 61.982 61.300 0.175 0.000 1.388 104 I CB 0.791 38.883 38.000 0.153 0.000 1.390 104 I HN 0.120 nan 8.210 nan 0.000 0.600 105 S N 2.957 118.756 115.700 0.165 0.000 2.618 105 S HA 0.577 5.045 4.470 -0.004 0.000 0.277 105 S C -0.108 174.521 174.600 0.048 0.000 1.138 105 S CA -0.907 57.363 58.200 0.117 0.000 0.844 105 S CB 1.665 64.941 63.200 0.126 0.000 1.127 105 S HN 0.698 nan 8.310 nan 0.000 0.474 106 L N 2.420 123.662 121.223 0.032 0.000 2.818 106 L HA 0.389 4.726 4.340 -0.004 0.000 0.243 106 L C 0.261 177.130 176.870 -0.002 0.000 1.185 106 L CA -0.108 54.724 54.840 -0.013 0.000 0.988 106 L CB -0.055 42.005 42.059 0.002 0.000 1.292 106 L HN 0.678 nan 8.230 nan 0.000 0.519 107 S N -1.817 113.895 115.700 0.019 0.000 2.611 107 S HA 0.782 5.250 4.470 -0.004 0.000 0.268 107 S C -0.094 174.526 174.600 0.033 0.000 1.156 107 S CA -0.097 58.113 58.200 0.018 0.000 0.817 107 S CB 1.863 65.071 63.200 0.015 0.000 1.122 107 S HN 0.364 nan 8.310 nan 0.000 0.466 108 G N 1.543 110.359 108.800 0.026 0.000 2.645 108 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.239 108 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.239 108 G C -0.025 174.914 174.900 0.065 0.000 1.331 108 G CA 0.595 45.711 45.100 0.027 0.000 0.890 108 G HN 0.840 nan 8.290 nan 0.000 0.572 109 D N -0.345 120.089 120.400 0.056 0.000 2.178 109 D HA -0.023 4.615 4.640 -0.004 0.000 0.201 109 D C 1.760 178.260 176.300 0.334 0.000 0.980 109 D CA 1.564 55.644 54.000 0.134 0.000 0.842 109 D CB -0.204 40.635 40.800 0.065 0.000 0.948 109 D HN 0.633 nan 8.370 nan 0.000 0.472 110 H N -1.059 118.085 119.070 0.123 0.000 2.517 110 H HA 0.181 4.735 4.556 -0.004 0.000 0.282 110 H C 0.369 175.829 175.328 0.221 0.000 1.023 110 H CA -0.797 55.374 56.048 0.204 0.000 1.169 110 H CB 0.383 30.209 29.762 0.106 0.000 1.454 110 H HN 0.037 nan 8.280 nan 0.000 0.556 111 C N 2.383 121.815 119.300 0.220 0.000 2.634 111 C HA 0.022 4.479 4.460 -0.004 0.000 0.418 111 C C 1.992 176.922 174.990 -0.100 0.000 1.373 111 C CA -0.141 58.907 59.018 0.050 0.000 1.756 111 C CB -1.275 26.469 27.740 0.007 0.000 2.589 111 C HN 0.679 nan 8.230 nan 0.000 0.602 112 I N 4.191 124.651 120.570 -0.182 0.000 4.018 112 I HA 0.379 4.547 4.170 -0.004 0.000 0.337 112 I C 0.438 176.343 176.117 -0.354 0.000 1.327 112 I CA -0.217 60.868 61.300 -0.359 0.000 1.100 112 I CB -0.332 37.473 38.000 -0.325 0.000 1.025 112 I HN 0.477 nan 8.210 nan 0.000 0.396 113 I N 3.523 123.934 120.570 -0.264 0.000 2.618 113 I HA 0.169 4.337 4.170 -0.004 0.000 0.284 113 I C 1.516 177.521 176.117 -0.187 0.000 1.146 113 I CA 1.406 62.574 61.300 -0.220 0.000 1.425 113 I CB 0.611 38.522 38.000 -0.148 0.000 1.383 113 I HN 0.552 nan 8.210 nan 0.000 0.562 114 G N 5.013 113.716 108.800 -0.163 0.000 2.179 114 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.260 114 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.260 114 G C 0.445 175.261 174.900 -0.140 0.000 0.977 114 G CA -0.200 44.827 45.100 -0.121 0.000 0.641 114 G HN 0.605 nan 8.290 nan 0.000 0.533 115 R N -0.528 119.841 120.500 -0.219 0.000 2.730 115 R HA 0.701 5.039 4.340 -0.004 0.000 0.228 115 R C -0.477 175.724 176.300 -0.166 0.000 1.312 115 R CA -0.293 55.665 56.100 -0.237 0.000 1.093 115 R CB 0.535 30.567 30.300 -0.447 0.000 1.583 115 R HN 0.117 nan 8.270 nan 0.000 0.535 116 T N 1.533 116.012 114.554 -0.124 0.000 2.797 116 T HA 0.317 4.665 4.350 -0.004 0.000 0.279 116 T C -0.911 173.748 174.700 -0.068 0.000 0.991 116 T CA -0.607 61.447 62.100 -0.076 0.000 0.979 116 T CB 1.187 70.029 68.868 -0.043 0.000 0.943 116 T HN 0.165 nan 8.240 nan 0.000 0.444 117 L N 4.999 126.178 121.223 -0.073 0.000 2.292 117 L HA 0.714 5.052 4.340 -0.004 0.000 0.284 117 L C -0.974 175.838 176.870 -0.096 0.000 1.065 117 L CA -0.164 54.620 54.840 -0.093 0.000 0.806 117 L CB 0.885 42.909 42.059 -0.059 0.000 1.175 117 L HN 0.426 nan 8.230 nan 0.000 0.431 118 V N 5.472 125.320 119.914 -0.110 0.000 2.656 118 V HA 0.494 4.611 4.120 -0.004 0.000 0.307 118 V C -0.720 175.337 176.094 -0.062 0.000 1.051 118 V CA -0.798 61.411 62.300 -0.152 0.000 0.893 118 V CB 2.021 33.645 31.823 -0.333 0.000 0.999 118 V HN 0.558 nan 8.190 nan 0.000 0.426 119 V N 4.723 124.615 119.914 -0.037 0.000 2.398 119 V HA 0.553 4.670 4.120 -0.004 0.000 0.286 119 V C -0.268 175.787 176.094 -0.065 0.000 1.026 119 V CA -0.215 62.129 62.300 0.073 0.000 0.868 119 V CB 1.193 33.083 31.823 0.111 0.000 0.982 119 V HN 0.901 nan 8.190 nan 0.000 0.443 120 H N 3.679 122.808 119.070 0.099 0.000 2.495 120 H HA 0.267 4.821 4.556 -0.004 0.000 0.350 120 H C 0.738 176.195 175.328 0.216 0.000 1.202 120 H CA 0.249 56.372 56.048 0.124 0.000 1.322 120 H CB 1.924 31.763 29.762 0.129 0.000 1.544 120 H HN 0.852 nan 8.280 nan 0.000 0.565 121 E N 1.407 121.796 120.200 0.315 0.000 2.077 121 E HA -0.092 4.255 4.350 -0.004 0.000 0.193 121 E C -0.277 176.464 176.600 0.235 0.000 0.989 121 E CA 1.118 57.682 56.400 0.272 0.000 0.800 121 E CB 0.365 30.168 29.700 0.171 0.000 0.746 121 E HN 0.420 nan 8.360 nan 0.000 0.452 122 K N -0.396 120.098 120.400 0.156 0.000 2.258 122 K HA 0.536 4.854 4.320 -0.004 0.000 0.236 122 K C -0.809 175.786 176.600 -0.009 0.000 1.008 122 K CA -0.603 55.692 56.287 0.015 0.000 0.869 122 K CB 1.705 34.222 32.500 0.029 0.000 1.171 122 K HN 0.033 nan 8.250 nan 0.000 0.447 123 A N 1.212 123.989 122.820 -0.071 0.000 2.425 123 A HA 0.024 4.342 4.320 -0.004 0.000 0.249 123 A C -0.324 177.273 177.584 0.022 0.000 1.084 123 A CA -0.008 52.008 52.037 -0.035 0.000 0.781 123 A CB 0.085 19.052 19.000 -0.055 0.000 1.019 123 A HN 0.657 nan 8.150 nan 0.000 0.490 124 D N 1.495 121.932 120.400 0.062 0.000 2.295 124 D HA 0.126 4.764 4.640 -0.004 0.000 0.248 124 D C 0.244 176.584 176.300 0.067 0.000 1.154 124 D CA -0.210 53.850 54.000 0.100 0.000 0.857 124 D CB 1.042 41.977 40.800 0.225 0.000 1.117 124 D HN 0.557 nan 8.370 nan 0.000 0.468 125 D N 4.089 124.514 120.400 0.041 0.000 2.363 125 D HA -0.102 4.535 4.640 -0.004 0.000 0.226 125 D C 1.319 177.635 176.300 0.026 0.000 1.020 125 D CA -0.042 53.973 54.000 0.025 0.000 0.892 125 D CB -0.457 40.349 40.800 0.010 0.000 0.900 125 D HN 0.571 nan 8.370 nan 0.000 0.531 126 L N -1.290 119.957 121.223 0.040 0.000 4.179 126 L HA -0.260 4.077 4.340 -0.004 0.000 0.418 126 L C 1.360 178.231 176.870 0.001 0.000 1.168 126 L CA 0.306 55.165 54.840 0.032 0.000 0.972 126 L CB -2.223 39.862 42.059 0.043 0.000 2.005 126 L HN 0.437 nan 8.230 nan 0.000 0.935 127 G N -0.181 108.614 108.800 -0.009 0.000 2.148 127 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.254 127 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.254 127 G C 0.425 175.318 174.900 -0.011 0.000 0.981 127 G CA 0.760 45.848 45.100 -0.020 0.000 0.670 127 G HN 0.525 nan 8.290 nan 0.000 0.528 128 K N 0.028 120.426 120.400 -0.003 0.000 3.167 128 K HA 0.422 4.740 4.320 -0.004 0.000 0.208 128 K C 1.560 178.160 176.600 -0.000 0.000 1.159 128 K CA 0.167 56.453 56.287 -0.001 0.000 1.018 128 K CB 0.740 33.242 32.500 0.002 0.000 0.927 128 K HN 0.225 nan 8.250 nan 0.000 0.476 129 G N -0.152 108.647 108.800 -0.002 0.000 3.042 129 G HA2 0.162 4.120 3.960 -0.004 0.000 0.212 129 G HA3 0.162 4.120 3.960 -0.004 0.000 0.212 129 G C 0.937 175.836 174.900 -0.002 0.000 1.166 129 G CA 0.350 45.449 45.100 -0.001 0.000 0.767 129 G HN 0.499 nan 8.290 nan 0.000 0.546 130 G N -0.734 108.064 108.800 -0.003 0.000 2.157 130 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.239 130 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.239 130 G C 0.028 174.926 174.900 -0.004 0.000 0.982 130 G CA 0.334 45.432 45.100 -0.003 0.000 0.650 130 G HN 0.752 nan 8.290 nan 0.000 0.527 141 G N 0.880 109.740 108.800 0.099 0.000 2.598 141 G HA2 0.073 4.031 3.960 -0.004 0.000 0.269 141 G HA3 0.073 4.031 3.960 -0.004 0.000 0.269 141 G C 0.654 175.705 174.900 0.251 0.000 1.289 141 G CA 0.388 45.574 45.100 0.144 0.000 0.926 141 G HN 2.201 nan 8.290 nan 0.000 0.567 142 S N -0.511 115.300 115.700 0.186 0.000 2.587 142 S HA 0.467 4.934 4.470 -0.004 0.000 0.260 142 S C 0.519 175.199 174.600 0.134 0.000 1.353 142 S CA 0.557 58.847 58.200 0.151 0.000 0.995 142 S CB 0.772 64.021 63.200 0.081 0.000 0.912 142 S HN 0.815 nan 8.310 nan 0.000 0.568 143 R N 1.370 121.866 120.500 -0.005 0.000 2.204 143 R HA 0.353 4.690 4.340 -0.004 0.000 0.341 143 R C 0.593 176.822 176.300 -0.118 0.000 1.035 143 R CA -0.319 55.662 56.100 -0.198 0.000 0.887 143 R CB 0.455 30.601 30.300 -0.256 0.000 1.114 143 R HN 0.638 nan 8.270 nan 0.000 0.473 144 L N 1.421 122.582 121.223 -0.103 0.000 2.131 144 L HA 0.145 4.483 4.340 -0.004 0.000 0.206 144 L C 0.839 177.664 176.870 -0.076 0.000 1.087 144 L CA 0.702 55.505 54.840 -0.062 0.000 0.767 144 L CB -0.009 42.019 42.059 -0.053 0.000 0.917 144 L HN 0.615 nan 8.230 nan 0.000 0.441 145 A N -1.151 121.609 122.820 -0.099 0.000 2.605 145 A HA 0.595 4.912 4.320 -0.004 0.000 0.294 145 A C -1.123 176.406 177.584 -0.092 0.000 1.062 145 A CA -0.553 51.436 52.037 -0.079 0.000 0.682 145 A CB 1.164 20.128 19.000 -0.059 0.000 1.278 145 A HN 0.242 nan 8.150 nan 0.000 0.410 146 c N -0.790 117.765 118.600 -0.075 0.000 3.320 146 c HA 1.063 5.630 4.570 -0.004 0.000 0.335 146 c C 0.082 174.142 174.090 -0.050 0.000 1.430 146 c CA -0.050 56.233 56.329 -0.077 0.000 1.271 146 c CB 1.219 43.658 42.510 -0.117 0.000 1.609 146 c HN 2.544 nan 8.230 nan 0.000 0.457 147 G N -0.159 108.615 108.800 -0.044 0.000 2.632 147 G HA2 0.614 4.572 3.960 -0.004 0.000 0.292 147 G HA3 0.614 4.572 3.960 -0.004 0.000 0.292 147 G C -1.605 173.272 174.900 -0.038 0.000 1.465 147 G CA -0.457 44.624 45.100 -0.032 0.000 0.824 147 G HN 1.327 nan 8.290 nan 0.000 0.509 148 V N 1.229 121.120 119.914 -0.038 0.000 2.583 148 V HA 0.288 4.406 4.120 -0.004 0.000 0.287 148 V C 0.581 176.639 176.094 -0.060 0.000 1.051 148 V CA -0.259 62.010 62.300 -0.052 0.000 1.010 148 V CB 1.178 32.974 31.823 -0.044 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.189 124.697 120.570 -0.104 0.000 2.396 149 I HA 0.493 4.660 4.170 -0.004 0.000 0.289 149 I C 0.928 176.969 176.117 -0.128 0.000 1.056 149 I CA 0.611 61.826 61.300 -0.141 0.000 1.365 149 I CB 0.727 38.538 38.000 -0.314 0.000 1.407 149 I HN 0.753 nan 8.210 nan 0.000 0.509 150 G N 6.263 115.014 108.800 -0.082 0.000 2.537 150 G HA2 0.687 4.645 3.960 -0.004 0.000 0.308 150 G HA3 0.687 4.645 3.960 -0.004 0.000 0.308 150 G C -0.559 174.311 174.900 -0.049 0.000 1.237 150 G CA -0.860 44.203 45.100 -0.062 0.000 0.968 150 G HN 0.459 nan 8.290 nan 0.000 0.481 151 I N 1.058 121.604 120.570 -0.039 0.000 2.618 151 I HA 0.352 4.520 4.170 -0.004 0.000 0.284 151 I C 0.863 176.977 176.117 -0.005 0.000 1.146 151 I CA 0.175 61.462 61.300 -0.022 0.000 1.425 151 I CB 1.097 39.086 38.000 -0.017 0.000 1.383 151 I HN 0.497 nan 8.210 nan 0.000 0.562 152 A N 6.112 128.938 122.820 0.011 0.000 2.354 152 A HA 0.504 4.822 4.320 -0.004 0.000 0.321 152 A C -0.385 177.216 177.584 0.029 0.000 1.125 152 A CA -0.597 51.451 52.037 0.019 0.000 0.799 152 A CB 1.438 20.452 19.000 0.024 0.000 1.293 152 A HN 0.722 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481