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 1jl3_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKIIYFLCTG NSCRSQMAEG WAKQYLGDEW KVYSAGIEAH GLNPNAVKAM DATA SEQUENCE KEVGIDISNQ TSDIIDSDIL NNADLVVTLC GDAADKCPMT PPHVKREHWG DATA SEQUENCE FDDPARAQGT EEEKWAFFQR VRDEIGNRLK EFAETGK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.371 175.510 -0.231 0.000 1.280 3 N CA 0.000 52.963 53.050 -0.145 0.000 0.885 3 N CB 0.000 38.388 38.487 -0.165 0.000 1.341 4 K N 1.007 121.188 120.400 -0.366 0.000 2.375 4 K HA 0.633 5.056 4.320 0.170 0.000 0.249 4 K C -0.915 175.557 176.600 -0.213 0.000 0.942 4 K CA -0.494 55.453 56.287 -0.567 0.000 0.806 4 K CB 2.896 34.448 32.500 -1.580 0.000 1.227 4 K HN 0.056 nan 8.250 nan 0.000 0.430 5 I N 3.079 123.670 120.570 0.035 0.000 2.466 5 I HA 0.425 4.697 4.170 0.170 0.000 0.289 5 I C -0.947 175.447 176.117 0.461 0.000 1.026 5 I CA -0.864 60.625 61.300 0.315 0.000 1.078 5 I CB 1.825 39.995 38.000 0.283 0.000 1.249 5 I HN 0.527 nan 8.210 nan 0.000 0.429 6 I N 6.191 127.043 120.570 0.469 0.000 2.433 6 I HA 0.409 4.681 4.170 0.170 0.000 0.292 6 I C -1.770 174.358 176.117 0.019 0.000 1.001 6 I CA -0.653 60.728 61.300 0.135 0.000 1.119 6 I CB 1.767 39.650 38.000 -0.195 0.000 1.289 6 I HN 0.542 nan 8.210 nan 0.000 0.438 7 Y N 7.650 127.790 120.300 -0.267 0.000 2.338 7 Y HA 0.496 5.146 4.550 0.168 0.000 0.328 7 Y C -1.399 174.285 175.900 -0.360 0.000 0.965 7 Y CA -0.657 57.341 58.100 -0.171 0.000 1.208 7 Y CB 0.958 39.367 38.460 -0.085 0.000 1.132 7 Y HN 0.395 nan 8.280 nan 0.000 0.469 8 F N 6.528 126.392 119.950 -0.145 0.000 2.404 8 F HA 0.493 5.118 4.527 0.162 0.000 0.345 8 F C -0.605 175.137 175.800 -0.095 0.000 1.110 8 F CA -0.614 57.302 58.000 -0.140 0.000 1.130 8 F CB 1.199 40.113 39.000 -0.144 0.000 1.129 8 F HN 0.359 nan 8.300 nan 0.000 0.500 9 L N 4.386 125.712 121.223 0.173 0.000 2.408 9 L HA 0.723 5.166 4.340 0.170 0.000 0.268 9 L C -1.119 175.829 176.870 0.130 0.000 0.986 9 L CA -0.356 54.576 54.840 0.154 0.000 0.820 9 L CB 1.548 43.719 42.059 0.186 0.000 1.303 9 L HN 0.818 nan 8.230 nan 0.000 0.411 10 C N 1.326 120.691 119.300 0.109 0.000 3.318 10 C HA 0.507 5.069 4.460 0.170 0.000 0.329 10 C C 1.829 176.868 174.990 0.082 0.000 1.449 10 C CA 0.156 59.237 59.018 0.104 0.000 1.397 10 C CB 1.809 29.613 27.740 0.106 0.000 1.810 10 C HN 0.971 nan 8.230 nan 0.000 0.449 11 T N 0.859 115.460 114.554 0.079 0.000 2.720 11 T HA 0.105 4.557 4.350 0.170 0.000 0.268 11 T C 0.730 175.463 174.700 0.054 0.000 1.037 11 T CA 1.907 64.047 62.100 0.065 0.000 1.144 11 T CB -0.371 68.537 68.868 0.068 0.000 0.864 11 T HN 0.975 nan 8.240 nan 0.000 0.444 12 G N -0.088 108.747 108.800 0.059 0.000 3.140 12 G HA2 0.528 4.590 3.960 0.170 0.000 0.271 12 G HA3 0.528 4.590 3.960 0.170 0.000 0.271 12 G C -0.899 174.024 174.900 0.037 0.000 1.370 12 G CA -0.597 44.528 45.100 0.041 0.000 1.014 12 G HN 0.100 nan 8.290 nan 0.000 0.541 13 N N -0.811 117.903 118.700 0.023 0.000 2.679 13 N HA 0.343 5.185 4.740 0.170 0.000 0.302 13 N C 0.360 175.893 175.510 0.038 0.000 1.941 13 N CA -0.268 52.796 53.050 0.024 0.000 0.875 13 N CB 1.017 39.506 38.487 0.004 0.000 1.278 13 N HN 0.198 nan 8.380 nan 0.000 0.490 14 S N -1.770 113.968 115.700 0.064 0.000 2.830 14 S HA 0.201 4.773 4.470 0.170 0.000 0.249 14 S C 0.997 175.658 174.600 0.102 0.000 1.084 14 S CA 0.042 58.293 58.200 0.084 0.000 0.852 14 S CB 0.501 63.769 63.200 0.115 0.000 0.802 14 S HN 0.539 nan 8.310 nan 0.000 0.481 15 C N 1.230 120.598 119.300 0.113 0.000 3.153 15 C HA 0.362 4.924 4.460 0.170 0.000 0.194 15 C C 2.444 177.483 174.990 0.081 0.000 2.416 15 C CA -0.164 58.941 59.018 0.145 0.000 1.229 15 C CB -0.932 26.924 27.740 0.193 0.000 1.261 15 C HN 0.451 nan 8.230 nan 0.000 0.750 16 R N 2.461 122.996 120.500 0.060 0.000 2.094 16 R HA -0.160 4.282 4.340 0.170 0.000 0.239 16 R C 2.287 178.564 176.300 -0.038 0.000 1.137 16 R CA 2.242 58.347 56.100 0.009 0.000 0.943 16 R CB -0.630 29.711 30.300 0.069 0.000 0.850 16 R HN 0.735 nan 8.270 nan 0.000 0.433 17 S N 0.630 116.329 115.700 -0.003 0.000 2.399 17 S HA -0.135 4.437 4.470 0.170 0.000 0.231 17 S C 1.880 176.433 174.600 -0.080 0.000 1.022 17 S CA 0.741 58.920 58.200 -0.035 0.000 0.983 17 S CB -0.117 63.099 63.200 0.026 0.000 0.803 17 S HN 0.237 nan 8.310 nan 0.000 0.480 18 Q N 0.771 120.547 119.800 -0.039 0.000 2.123 18 Q HA 0.180 4.623 4.340 0.170 0.000 0.199 18 Q C 2.252 178.205 176.000 -0.079 0.000 0.966 18 Q CA 1.016 56.792 55.803 -0.044 0.000 0.845 18 Q CB -0.394 28.339 28.738 -0.008 0.000 0.907 18 Q HN 0.634 nan 8.270 nan 0.000 0.439 19 M N -0.213 119.347 119.600 -0.066 0.000 2.254 19 M HA -0.058 4.524 4.480 0.170 0.000 0.265 19 M C 2.212 178.481 176.300 -0.052 0.000 1.066 19 M CA 1.186 56.448 55.300 -0.064 0.000 1.123 19 M CB -0.277 32.331 32.600 0.015 0.000 1.388 19 M HN 0.121 nan 8.290 nan 0.000 0.425 20 A N 0.204 122.902 122.820 -0.203 0.000 1.898 20 A HA -0.199 4.223 4.320 0.170 0.000 0.216 20 A C 1.979 179.249 177.584 -0.524 0.000 1.181 20 A CA 1.830 53.578 52.037 -0.482 0.000 0.620 20 A CB -0.707 17.710 19.000 -0.972 0.000 0.819 20 A HN 0.551 nan 8.150 nan 0.000 0.442 21 E N -0.433 119.555 120.200 -0.353 0.000 2.051 21 E HA -0.132 4.320 4.350 0.170 0.000 0.192 21 E C 2.073 178.643 176.600 -0.049 0.000 0.991 21 E CA 1.129 57.461 56.400 -0.113 0.000 0.799 21 E CB -0.434 29.243 29.700 -0.039 0.000 0.748 21 E HN 0.499 nan 8.360 nan 0.000 0.449 22 G N 0.160 108.902 108.800 -0.097 0.000 2.421 22 G HA2 -0.267 3.795 3.960 0.170 0.000 0.216 22 G HA3 -0.267 3.795 3.960 0.170 0.000 0.216 22 G C 1.150 175.997 174.900 -0.088 0.000 1.171 22 G CA 0.715 45.732 45.100 -0.138 0.000 0.775 22 G HN 0.395 nan 8.290 nan 0.000 0.543 23 W N 0.889 122.158 121.300 -0.052 0.000 2.388 23 W HA 0.139 4.896 4.660 0.161 0.000 0.294 23 W C 3.043 179.645 176.519 0.137 0.000 1.212 23 W CA 0.768 58.137 57.345 0.041 0.000 1.271 23 W CB 0.055 29.547 29.460 0.055 0.000 1.126 23 W HN 0.273 nan 8.180 nan 0.000 0.535 24 A N 0.487 123.498 122.820 0.318 0.000 1.933 24 A HA -0.202 4.220 4.320 0.170 0.000 0.218 24 A C 1.828 179.552 177.584 0.232 0.000 1.175 24 A CA 1.645 53.861 52.037 0.300 0.000 0.628 24 A CB -0.601 18.609 19.000 0.350 0.000 0.814 24 A HN 0.276 nan 8.150 nan 0.000 0.444 25 K N -0.785 119.708 120.400 0.155 0.000 2.283 25 K HA -0.142 4.281 4.320 0.170 0.000 0.202 25 K C 2.230 178.883 176.600 0.089 0.000 1.048 25 K CA 1.332 57.682 56.287 0.105 0.000 0.948 25 K CB -0.044 32.483 32.500 0.044 0.000 0.742 25 K HN 0.718 nan 8.250 nan 0.000 0.458 26 Q N -0.411 119.443 119.800 0.089 0.000 2.123 26 Q HA -0.089 4.353 4.340 0.170 0.000 0.196 26 Q C 1.407 177.422 176.000 0.025 0.000 0.958 26 Q CA 1.026 56.836 55.803 0.010 0.000 0.841 26 Q CB 0.110 28.804 28.738 -0.074 0.000 0.915 26 Q HN 0.268 nan 8.270 nan 0.000 0.455 27 Y N 0.380 120.777 120.300 0.162 0.000 2.337 27 Y HA 0.078 4.716 4.550 0.147 0.000 0.293 27 Y C 0.460 176.423 175.900 0.104 0.000 1.123 27 Y CA 0.504 58.684 58.100 0.134 0.000 1.201 27 Y CB 0.382 38.926 38.460 0.141 0.000 1.011 27 Y HN 0.052 nan 8.280 nan 0.000 0.545 28 L N -0.224 121.152 121.223 0.254 0.000 2.312 28 L HA 0.432 4.875 4.340 0.170 0.000 0.281 28 L C 0.982 177.990 176.870 0.230 0.000 1.070 28 L CA -0.667 54.288 54.840 0.191 0.000 0.805 28 L CB 0.825 42.909 42.059 0.042 0.000 1.174 28 L HN 0.048 nan 8.230 nan 0.000 0.434 29 G N 0.785 109.746 108.800 0.269 0.000 2.563 29 G HA2 0.142 4.204 3.960 0.170 0.000 0.283 29 G HA3 0.142 4.204 3.960 0.170 0.000 0.283 29 G C -0.636 174.395 174.900 0.219 0.000 1.309 29 G CA -0.568 44.658 45.100 0.209 0.000 1.022 29 G HN 0.677 nan 8.290 nan 0.000 0.501 30 D N -0.256 120.229 120.400 0.141 0.000 2.489 30 D HA 0.230 4.972 4.640 0.170 0.000 0.237 30 D C 0.776 177.133 176.300 0.096 0.000 1.212 30 D CA 0.540 54.605 54.000 0.110 0.000 1.058 30 D CB 0.557 41.398 40.800 0.069 0.000 1.098 30 D HN 0.654 nan 8.370 nan 0.000 0.509 31 E N 0.593 120.867 120.200 0.123 0.000 2.370 31 E HA -0.002 4.450 4.350 0.170 0.000 0.195 31 E C -0.593 175.971 176.600 -0.060 0.000 1.001 31 E CA -0.331 56.076 56.400 0.011 0.000 1.531 31 E CB 0.197 29.899 29.700 0.003 0.000 2.982 31 E HN 0.258 nan 8.360 nan 0.000 1.057 32 W N 2.368 123.712 121.300 0.073 0.000 2.469 32 W HA 0.461 5.140 4.660 0.033 0.000 0.320 32 W C -0.181 176.367 176.519 0.049 0.000 1.086 32 W CA -0.641 56.756 57.345 0.086 0.000 1.211 32 W CB 1.544 31.085 29.460 0.136 0.000 1.298 32 W HN -0.188 nan 8.180 nan 0.000 0.525 33 K N 2.606 123.174 120.400 0.280 0.000 2.213 33 K HA 0.580 5.002 4.320 0.170 0.000 0.270 33 K C -1.462 175.190 176.600 0.086 0.000 1.002 33 K CA -0.480 55.861 56.287 0.089 0.000 0.868 33 K CB 0.916 33.442 32.500 0.042 0.000 1.093 33 K HN 0.288 nan 8.250 nan 0.000 0.454 34 V N 5.986 125.865 119.914 -0.058 0.000 2.398 34 V HA 0.470 4.692 4.120 0.170 0.000 0.286 34 V C -0.934 175.037 176.094 -0.206 0.000 1.026 34 V CA -0.675 61.623 62.300 -0.003 0.000 0.868 34 V CB 0.569 32.460 31.823 0.113 0.000 0.982 34 V HN 0.662 nan 8.190 nan 0.000 0.443 35 Y N 1.876 122.202 120.300 0.044 0.000 2.536 35 Y HA 0.734 5.387 4.550 0.173 0.000 0.347 35 Y C 0.306 176.078 175.900 -0.213 0.000 1.000 35 Y CA -0.653 57.381 58.100 -0.110 0.000 1.051 35 Y CB 2.497 40.834 38.460 -0.205 0.000 1.259 35 Y HN 0.680 nan 8.280 nan 0.000 0.468 36 S N 1.006 116.655 115.700 -0.085 0.000 2.541 36 S HA 0.988 5.561 4.470 0.170 0.000 0.271 36 S C -1.269 173.219 174.600 -0.186 0.000 1.133 36 S CA -0.301 57.830 58.200 -0.116 0.000 0.876 36 S CB 1.952 65.167 63.200 0.026 0.000 1.105 36 S HN 1.268 nan 8.310 nan 0.000 0.470 37 A N 1.262 123.986 122.820 -0.159 0.000 2.599 37 A HA 0.996 5.418 4.320 0.170 0.000 0.290 37 A C -0.153 177.447 177.584 0.027 0.000 1.101 37 A CA -0.463 51.545 52.037 -0.049 0.000 0.674 37 A CB 0.871 19.871 19.000 -0.001 0.000 1.277 37 A HN 1.861 nan 8.150 nan 0.000 0.419 38 G N -0.888 107.932 108.800 0.033 0.000 2.658 38 G HA2 0.523 4.585 3.960 0.170 0.000 0.292 38 G HA3 0.523 4.585 3.960 0.170 0.000 0.292 38 G C 0.294 175.212 174.900 0.029 0.000 1.320 38 G CA -0.545 44.576 45.100 0.035 0.000 0.933 38 G HN 0.447 nan 8.290 nan 0.000 0.476 39 I N -0.497 120.090 120.570 0.029 0.000 2.394 39 I HA 0.019 4.291 4.170 0.170 0.000 0.251 39 I C 1.087 177.195 176.117 -0.014 0.000 1.136 39 I CA 1.408 62.720 61.300 0.020 0.000 1.425 39 I CB -0.763 37.254 38.000 0.028 0.000 1.079 39 I HN 0.464 nan 8.210 nan 0.000 0.425 40 E N -0.542 119.627 120.200 -0.051 0.000 2.369 40 E HA 0.700 5.153 4.350 0.170 0.000 0.270 40 E C -1.033 175.421 176.600 -0.243 0.000 0.909 40 E CA -0.643 55.657 56.400 -0.166 0.000 0.775 40 E CB 2.757 32.350 29.700 -0.177 0.000 1.270 40 E HN 0.073 nan 8.360 nan 0.000 0.445 41 A N 1.935 124.525 122.820 -0.383 0.000 2.411 41 A HA 0.406 4.828 4.320 0.170 0.000 0.285 41 A C -0.897 176.482 177.584 -0.342 0.000 1.129 41 A CA -0.591 51.290 52.037 -0.260 0.000 0.736 41 A CB 0.391 19.326 19.000 -0.107 0.000 1.186 41 A HN 0.673 nan 8.150 nan 0.000 0.445 42 H N 1.867 120.956 119.070 0.032 0.000 2.581 42 H HA 0.407 5.065 4.556 0.171 0.000 0.275 42 H C 1.034 176.378 175.328 0.027 0.000 1.126 42 H CA 0.523 56.588 56.048 0.028 0.000 1.097 42 H CB 0.807 30.587 29.762 0.030 0.000 1.626 42 H HN 1.443 nan 8.280 nan 0.000 0.565 43 G N 0.791 109.649 108.800 0.097 0.000 2.662 43 G HA2 -0.190 3.872 3.960 0.170 0.000 0.686 43 G HA3 -0.190 3.872 3.960 0.170 0.000 0.686 43 G C -0.607 174.331 174.900 0.064 0.000 1.271 43 G CA -0.891 44.250 45.100 0.070 0.000 0.816 43 G HN 0.194 nan 8.290 nan 0.000 0.608 44 L N 1.158 122.407 121.223 0.043 0.000 2.490 44 L HA 0.167 4.609 4.340 0.170 0.000 0.274 44 L C 1.108 178.005 176.870 0.045 0.000 1.201 44 L CA -0.569 54.294 54.840 0.038 0.000 0.869 44 L CB 0.559 42.628 42.059 0.018 0.000 1.123 44 L HN 0.673 nan 8.230 nan 0.000 0.484 45 N N 5.364 124.101 118.700 0.062 0.000 2.422 45 N HA 0.140 4.982 4.740 0.170 0.000 0.264 45 N C -1.645 173.868 175.510 0.006 0.000 1.063 45 N CA -1.646 51.443 53.050 0.065 0.000 0.959 45 N CB 1.755 40.334 38.487 0.153 0.000 1.087 45 N HN 0.325 nan 8.380 nan 0.000 0.483 46 P HA -0.149 nan 4.420 nan 0.000 0.216 46 P C 0.668 177.895 177.300 -0.122 0.000 1.150 46 P CA 1.242 64.299 63.100 -0.071 0.000 0.837 46 P CB 0.474 32.127 31.700 -0.079 0.000 0.786 47 N N 0.211 118.765 118.700 -0.244 0.000 2.188 47 N HA -0.096 4.746 4.740 0.170 0.000 0.184 47 N C 1.950 177.332 175.510 -0.213 0.000 1.018 47 N CA 1.471 54.270 53.050 -0.418 0.000 0.858 47 N CB -0.576 37.135 38.487 -1.293 0.000 0.989 47 N HN 0.148 nan 8.380 nan 0.000 0.426 48 A N 0.969 123.739 122.820 -0.083 0.000 1.898 48 A HA -0.048 4.374 4.320 0.170 0.000 0.216 48 A C 2.539 180.151 177.584 0.047 0.000 1.181 48 A CA 1.037 53.143 52.037 0.115 0.000 0.620 48 A CB -0.667 18.438 19.000 0.176 0.000 0.819 48 A HN 0.086 nan 8.150 nan 0.000 0.442 49 V N 0.340 120.258 119.914 0.007 0.000 2.343 49 V HA -0.294 3.929 4.120 0.170 0.000 0.247 49 V C 2.435 178.529 176.094 0.001 0.000 1.051 49 V CA 2.403 64.695 62.300 -0.014 0.000 1.036 49 V CB -0.739 31.069 31.823 -0.026 0.000 0.654 49 V HN 0.552 nan 8.190 nan 0.000 0.451 50 K N 0.442 120.859 120.400 0.028 0.000 2.057 50 K HA -0.099 4.323 4.320 0.170 0.000 0.207 50 K C 2.358 179.081 176.600 0.205 0.000 1.049 50 K CA 1.449 57.784 56.287 0.080 0.000 0.931 50 K CB -0.481 32.035 32.500 0.027 0.000 0.714 50 K HN 0.456 nan 8.250 nan 0.000 0.440 51 A N 1.416 124.395 122.820 0.265 0.000 1.908 51 A HA -0.179 4.243 4.320 0.170 0.000 0.218 51 A C 2.141 179.745 177.584 0.034 0.000 1.181 51 A CA 1.553 53.686 52.037 0.160 0.000 0.627 51 A CB -0.361 18.681 19.000 0.069 0.000 0.818 51 A HN 0.136 nan 8.150 nan 0.000 0.445 52 M N -0.588 118.994 119.600 -0.031 0.000 2.200 52 M HA -0.059 4.523 4.480 0.170 0.000 0.265 52 M C 2.071 178.284 176.300 -0.146 0.000 1.066 52 M CA 1.723 56.921 55.300 -0.170 0.000 1.127 52 M CB -1.102 31.361 32.600 -0.229 0.000 1.379 52 M HN 0.583 nan 8.290 nan 0.000 0.420 53 K N 0.740 121.100 120.400 -0.067 0.000 2.103 53 K HA -0.216 4.206 4.320 0.170 0.000 0.207 53 K C 1.838 178.420 176.600 -0.029 0.000 1.048 53 K CA 1.611 57.866 56.287 -0.053 0.000 0.930 53 K CB -0.071 32.415 32.500 -0.023 0.000 0.716 53 K HN 0.328 nan 8.250 nan 0.000 0.444 54 E N 0.289 120.500 120.200 0.017 0.000 2.209 54 E HA -0.140 4.312 4.350 0.170 0.000 0.196 54 E C 1.264 177.869 176.600 0.009 0.000 0.993 54 E CA 1.310 57.738 56.400 0.046 0.000 0.819 54 E CB 0.208 29.980 29.700 0.119 0.000 0.745 54 E HN 0.329 nan 8.360 nan 0.000 0.477 55 V N -3.443 116.446 119.914 -0.042 0.000 3.342 55 V HA 0.473 4.695 4.120 0.170 0.000 0.322 55 V C 0.861 176.889 176.094 -0.111 0.000 1.370 55 V CA 0.270 62.538 62.300 -0.053 0.000 1.170 55 V CB -0.007 31.788 31.823 -0.046 0.000 1.101 55 V HN 0.227 nan 8.190 nan 0.000 0.442 56 G N 1.073 109.812 108.800 -0.102 0.000 2.147 56 G HA2 -0.223 3.839 3.960 0.170 0.000 0.244 56 G HA3 -0.223 3.839 3.960 0.170 0.000 0.244 56 G C -0.220 174.586 174.900 -0.157 0.000 1.005 56 G CA 0.436 45.473 45.100 -0.106 0.000 0.713 56 G HN 0.662 nan 8.290 nan 0.000 0.515 57 I N 0.548 120.989 120.570 -0.215 0.000 2.418 57 I HA 0.340 4.612 4.170 0.170 0.000 0.287 57 I C -0.807 175.199 176.117 -0.185 0.000 1.008 57 I CA -0.888 60.263 61.300 -0.249 0.000 1.104 57 I CB 1.906 39.643 38.000 -0.439 0.000 1.264 57 I HN 0.062 nan 8.210 nan 0.000 0.438 58 D N 7.203 127.522 120.400 -0.136 0.000 2.396 58 D HA 0.323 5.065 4.640 0.170 0.000 0.225 58 D C 0.484 176.728 176.300 -0.095 0.000 1.121 58 D CA -0.375 53.566 54.000 -0.099 0.000 0.853 58 D CB 0.905 41.663 40.800 -0.071 0.000 1.043 58 D HN 0.550 nan 8.370 nan 0.000 0.500 59 I N 1.009 121.524 120.570 -0.092 0.000 3.974 59 I HA 0.177 4.449 4.170 0.170 0.000 0.334 59 I C 1.293 177.381 176.117 -0.049 0.000 1.437 59 I CA -0.340 60.914 61.300 -0.077 0.000 1.113 59 I CB 0.248 38.194 38.000 -0.090 0.000 1.063 59 I HN 0.206 nan 8.210 nan 0.000 0.400 60 S N 0.980 116.653 115.700 -0.045 0.000 2.442 60 S HA -0.069 4.503 4.470 0.170 0.000 0.236 60 S C 1.405 175.991 174.600 -0.023 0.000 1.007 60 S CA 1.033 59.214 58.200 -0.031 0.000 0.965 60 S CB -0.591 62.590 63.200 -0.032 0.000 0.773 60 S HN 0.586 nan 8.310 nan 0.000 0.504 61 N N 1.360 120.045 118.700 -0.025 0.000 2.336 61 N HA 0.132 4.975 4.740 0.170 0.000 0.189 61 N C -0.023 175.480 175.510 -0.012 0.000 1.113 61 N CA 0.138 53.178 53.050 -0.017 0.000 0.858 61 N CB -0.001 38.475 38.487 -0.018 0.000 0.970 61 N HN 0.639 nan 8.380 nan 0.000 0.471 62 Q N 0.939 120.729 119.800 -0.016 0.000 2.332 62 Q HA 0.110 4.552 4.340 0.170 0.000 0.263 62 Q C 0.404 176.404 176.000 0.000 0.000 0.979 62 Q CA 0.169 55.966 55.803 -0.010 0.000 0.885 62 Q CB 0.792 29.518 28.738 -0.019 0.000 1.218 62 Q HN 0.204 nan 8.270 nan 0.000 0.405 63 T N -1.296 113.264 114.554 0.010 0.000 2.918 63 T HA 0.306 4.758 4.350 0.170 0.000 0.283 63 T C 0.137 174.847 174.700 0.016 0.000 1.001 63 T CA -0.924 61.185 62.100 0.016 0.000 1.041 63 T CB 1.629 70.511 68.868 0.024 0.000 1.028 63 T HN 0.359 nan 8.240 nan 0.000 0.511 64 S N 1.407 117.117 115.700 0.016 0.000 2.404 64 S HA 0.348 4.920 4.470 0.170 0.000 0.309 64 S C -1.049 173.555 174.600 0.007 0.000 1.076 64 S CA -0.804 57.403 58.200 0.012 0.000 1.095 64 S CB -0.517 62.693 63.200 0.015 0.000 0.972 64 S HN 0.683 nan 8.310 nan 0.000 0.484 65 D N 3.841 124.245 120.400 0.008 0.000 2.340 65 D HA 0.417 5.159 4.640 0.170 0.000 0.240 65 D C 0.037 176.343 176.300 0.009 0.000 1.001 65 D CA -0.426 53.582 54.000 0.014 0.000 0.888 65 D CB 1.522 42.342 40.800 0.034 0.000 1.310 65 D HN 0.420 nan 8.370 nan 0.000 0.474 66 I N 0.987 121.565 120.570 0.013 0.000 2.577 66 I HA 0.228 4.500 4.170 0.170 0.000 0.300 66 I C 1.063 177.217 176.117 0.062 0.000 0.990 66 I CA -0.938 60.372 61.300 0.016 0.000 1.283 66 I CB 1.375 39.374 38.000 -0.001 0.000 1.411 66 I HN 0.262 nan 8.210 nan 0.000 0.515 67 I N 4.148 124.768 120.570 0.084 0.000 2.826 67 I HA -0.129 4.143 4.170 0.170 0.000 0.295 67 I C -0.306 175.858 176.117 0.079 0.000 1.213 67 I CA 0.886 62.271 61.300 0.142 0.000 1.436 67 I CB 0.189 38.247 38.000 0.097 0.000 1.348 67 I HN 0.567 nan 8.210 nan 0.000 0.570 68 D N 5.240 125.693 120.400 0.088 0.000 2.462 68 D HA 0.159 4.902 4.640 0.170 0.000 0.245 68 D C 0.845 177.074 176.300 -0.119 0.000 1.122 68 D CA -0.262 53.735 54.000 -0.005 0.000 0.864 68 D CB 1.690 42.501 40.800 0.018 0.000 1.098 68 D HN 0.622 nan 8.370 nan 0.000 0.541 69 S N 2.567 118.197 115.700 -0.116 0.000 2.419 69 S HA -0.170 4.402 4.470 0.170 0.000 0.233 69 S C 1.103 175.612 174.600 -0.151 0.000 1.016 69 S CA 0.744 58.850 58.200 -0.156 0.000 0.974 69 S CB 0.068 63.206 63.200 -0.104 0.000 0.786 69 S HN 0.415 nan 8.310 nan 0.000 0.492 70 D N 1.816 122.151 120.400 -0.109 0.000 2.178 70 D HA 0.028 4.770 4.640 0.170 0.000 0.201 70 D C 1.843 178.071 176.300 -0.120 0.000 0.980 70 D CA 1.086 55.033 54.000 -0.087 0.000 0.842 70 D CB -0.235 40.533 40.800 -0.054 0.000 0.948 70 D HN 0.503 nan 8.370 nan 0.000 0.472 71 I N -0.036 120.424 120.570 -0.183 0.000 2.429 71 I HA -0.125 4.147 4.170 0.170 0.000 0.247 71 I C 2.262 178.177 176.117 -0.338 0.000 1.099 71 I CA 0.114 61.259 61.300 -0.258 0.000 1.422 71 I CB -0.093 37.691 38.000 -0.360 0.000 1.112 71 I HN -0.058 nan 8.210 nan 0.000 0.430 72 L N 1.684 122.558 121.223 -0.583 0.000 2.013 72 L HA -0.227 4.215 4.340 0.170 0.000 0.212 72 L C 1.982 178.629 176.870 -0.371 0.000 1.073 72 L CA 2.022 56.407 54.840 -0.759 0.000 0.753 72 L CB -0.972 40.578 42.059 -0.850 0.000 0.890 72 L HN 0.217 nan 8.230 nan 0.000 0.432 73 N N -0.139 118.409 118.700 -0.252 0.000 2.520 73 N HA -0.154 4.688 4.740 0.170 0.000 0.185 73 N C 1.277 176.761 175.510 -0.043 0.000 1.068 73 N CA 1.090 54.044 53.050 -0.159 0.000 0.911 73 N CB -0.527 37.898 38.487 -0.103 0.000 0.961 73 N HN 0.499 nan 8.380 nan 0.000 0.446 74 N N -0.013 118.673 118.700 -0.024 0.000 2.236 74 N HA 0.172 5.015 4.740 0.170 0.000 0.196 74 N C -0.403 175.178 175.510 0.119 0.000 1.114 74 N CA -0.215 52.888 53.050 0.087 0.000 0.859 74 N CB 0.297 38.803 38.487 0.033 0.000 0.982 74 N HN 0.066 nan 8.380 nan 0.000 0.493 75 A N -0.143 122.705 122.820 0.047 0.000 2.351 75 A HA 0.211 4.633 4.320 0.170 0.000 0.257 75 A C 0.568 178.225 177.584 0.123 0.000 1.087 75 A CA -0.249 51.840 52.037 0.087 0.000 0.798 75 A CB 0.288 19.309 19.000 0.035 0.000 1.033 75 A HN 0.356 nan 8.150 nan 0.000 0.488 76 D N -0.815 119.677 120.400 0.152 0.000 2.194 76 D HA 0.179 4.922 4.640 0.170 0.000 0.204 76 D C 0.455 176.834 176.300 0.133 0.000 0.964 76 D CA 1.686 55.782 54.000 0.160 0.000 0.846 76 D CB -0.056 40.837 40.800 0.154 0.000 0.962 76 D HN 0.553 nan 8.370 nan 0.000 0.490 77 L N -3.369 117.916 121.223 0.104 0.000 2.556 77 L HA 0.621 5.064 4.340 0.170 0.000 0.257 77 L C -1.597 175.208 176.870 -0.108 0.000 0.955 77 L CA -1.176 53.660 54.840 -0.007 0.000 0.850 77 L CB 2.030 44.103 42.059 0.023 0.000 1.398 77 L HN -0.292 nan 8.230 nan 0.000 0.412 78 V N 2.872 122.678 119.914 -0.179 0.000 2.513 78 V HA 0.745 4.967 4.120 0.170 0.000 0.299 78 V C -0.874 175.014 176.094 -0.343 0.000 1.035 78 V CA -0.280 61.900 62.300 -0.199 0.000 0.889 78 V CB 2.016 33.750 31.823 -0.149 0.000 0.988 78 V HN 0.632 nan 8.190 nan 0.000 0.440 79 V N 6.253 125.901 119.914 -0.444 0.000 2.350 79 V HA 0.443 4.665 4.120 0.170 0.000 0.285 79 V C 0.328 176.257 176.094 -0.275 0.000 1.014 79 V CA -0.260 61.684 62.300 -0.593 0.000 0.831 79 V CB 1.866 33.059 31.823 -1.050 0.000 1.000 79 V HN 1.044 nan 8.190 nan 0.000 0.433 80 T N 2.930 117.374 114.554 -0.184 0.000 2.889 80 T HA 0.591 5.043 4.350 0.170 0.000 0.291 80 T C 0.546 175.302 174.700 0.093 0.000 0.995 80 T CA -0.509 61.608 62.100 0.028 0.000 1.092 80 T CB 1.283 70.233 68.868 0.138 0.000 0.954 80 T HN 0.371 nan 8.240 nan 0.000 0.506 81 L N 1.514 122.845 121.223 0.180 0.000 2.667 81 L HA 0.356 4.798 4.340 0.170 0.000 0.232 81 L C 0.697 177.725 176.870 0.262 0.000 1.138 81 L CA -0.458 54.569 54.840 0.312 0.000 0.921 81 L CB -0.103 42.166 42.059 0.350 0.000 1.180 81 L HN 1.003 nan 8.230 nan 0.000 0.487 82 C N -5.098 114.303 119.300 0.168 0.000 3.292 82 C HA 0.554 5.116 4.460 0.170 0.000 0.338 82 C C 1.661 176.700 174.990 0.082 0.000 1.323 82 C CA -0.500 58.587 59.018 0.115 0.000 1.232 82 C CB 0.842 28.651 27.740 0.115 0.000 1.517 82 C HN 0.266 nan 8.230 nan 0.000 0.470 83 G N 0.231 109.058 108.800 0.046 0.000 2.442 83 G HA2 -0.186 3.876 3.960 0.170 0.000 0.219 83 G HA3 -0.186 3.876 3.960 0.170 0.000 0.219 83 G C 0.937 175.849 174.900 0.019 0.000 1.141 83 G CA 1.879 46.989 45.100 0.017 0.000 0.763 83 G HN 1.037 nan 8.290 nan 0.000 0.554 84 D N 0.609 121.030 120.400 0.034 0.000 2.117 84 D HA 0.049 4.791 4.640 0.170 0.000 0.198 84 D C 2.684 179.010 176.300 0.042 0.000 0.982 84 D CA 1.373 55.393 54.000 0.033 0.000 0.828 84 D CB -0.318 40.505 40.800 0.039 0.000 0.967 84 D HN 0.232 nan 8.370 nan 0.000 0.464 85 A N 0.366 123.223 122.820 0.062 0.000 1.930 85 A HA 0.074 4.496 4.320 0.170 0.000 0.217 85 A C 2.348 179.978 177.584 0.077 0.000 1.175 85 A CA 1.952 54.034 52.037 0.074 0.000 0.627 85 A CB -0.960 18.099 19.000 0.097 0.000 0.815 85 A HN 0.310 nan 8.150 nan 0.000 0.443 86 A N 0.087 122.956 122.820 0.081 0.000 1.902 86 A HA -0.178 4.244 4.320 0.170 0.000 0.217 86 A C 1.760 179.355 177.584 0.018 0.000 1.181 86 A CA 1.942 54.027 52.037 0.080 0.000 0.623 86 A CB -0.571 18.410 19.000 -0.033 0.000 0.818 86 A HN 0.439 nan 8.150 nan 0.000 0.443 87 D N -0.297 120.103 120.400 0.000 0.000 2.117 87 D HA -0.081 4.661 4.640 0.170 0.000 0.197 87 D C 1.713 178.018 176.300 0.008 0.000 0.987 87 D CA 1.299 55.295 54.000 -0.006 0.000 0.829 87 D CB -0.166 40.631 40.800 -0.005 0.000 0.961 87 D HN 0.497 nan 8.370 nan 0.000 0.460 88 K N -0.473 119.940 120.400 0.021 0.000 2.404 88 K HA 0.103 4.525 4.320 0.170 0.000 0.194 88 K C 0.341 176.954 176.600 0.022 0.000 1.023 88 K CA -0.258 56.041 56.287 0.021 0.000 1.094 88 K CB 0.362 32.878 32.500 0.026 0.000 0.841 88 K HN 0.063 nan 8.250 nan 0.000 0.523 89 C N 4.362 123.680 119.300 0.031 0.000 2.651 89 C HA 0.150 4.712 4.460 0.170 0.000 0.410 89 C C -1.630 173.359 174.990 -0.001 0.000 1.372 89 C CA -2.074 56.957 59.018 0.023 0.000 1.707 89 C CB -0.395 27.371 27.740 0.043 0.000 2.501 89 C HN 0.348 nan 8.230 nan 0.000 0.598 90 P HA 0.050 nan 4.420 nan 0.000 0.271 90 P C -0.193 177.079 177.300 -0.047 0.000 1.233 90 P CA -0.318 62.762 63.100 -0.034 0.000 0.789 90 P CB 0.393 32.066 31.700 -0.045 0.000 0.951 91 M N 1.739 121.313 119.600 -0.043 0.000 2.251 91 M HA 0.064 4.647 4.480 0.170 0.000 0.343 91 M C -0.249 176.005 176.300 -0.077 0.000 1.245 91 M CA 0.830 56.101 55.300 -0.049 0.000 1.061 91 M CB -0.047 32.530 32.600 -0.039 0.000 1.723 91 M HN 0.516 nan 8.290 nan 0.000 0.449 92 T N 3.069 117.568 114.554 -0.093 0.000 2.924 92 T HA 0.735 5.187 4.350 0.170 0.000 0.291 92 T C -2.707 171.906 174.700 -0.145 0.000 1.045 92 T CA -1.698 60.318 62.100 -0.140 0.000 1.015 92 T CB 1.188 69.950 68.868 -0.178 0.000 1.103 92 T HN 0.463 nan 8.240 nan 0.000 0.496 93 P HA 0.186 nan 4.420 nan 0.000 0.267 93 P C -1.550 175.633 177.300 -0.194 0.000 1.200 93 P CA -1.333 61.667 63.100 -0.167 0.000 0.772 93 P CB 0.133 31.725 31.700 -0.180 0.000 0.855 94 P HA -0.222 nan 4.420 nan 0.000 0.220 94 P C 0.977 178.260 177.300 -0.028 0.000 1.144 94 P CA 1.711 64.786 63.100 -0.041 0.000 0.800 94 P CB -0.322 31.381 31.700 0.006 0.000 0.772 95 H N -1.425 117.636 119.070 -0.015 0.000 2.529 95 H HA 0.165 4.822 4.556 0.168 0.000 0.277 95 H C 0.304 175.625 175.328 -0.011 0.000 0.999 95 H CA -0.158 55.883 56.048 -0.011 0.000 1.256 95 H CB -1.137 28.617 29.762 -0.013 0.000 1.402 95 H HN -0.158 nan 8.280 nan 0.000 0.566 96 V N 2.495 122.140 119.914 -0.448 0.000 2.432 96 V HA 0.093 4.315 4.120 0.170 0.000 0.271 96 V C 0.238 176.258 176.094 -0.123 0.000 1.046 96 V CA -0.654 61.478 62.300 -0.280 0.000 0.945 96 V CB 0.993 32.596 31.823 -0.366 0.000 0.992 96 V HN 0.371 nan 8.190 nan 0.000 0.471 97 K N 5.172 125.543 120.400 -0.047 0.000 2.322 97 K HA 0.419 4.841 4.320 0.170 0.000 0.283 97 K C -0.169 176.368 176.600 -0.104 0.000 1.042 97 K CA -0.284 55.981 56.287 -0.037 0.000 0.958 97 K CB 0.856 33.371 32.500 0.025 0.000 0.984 97 K HN 0.542 nan 8.250 nan 0.000 0.473 98 R N 2.905 123.328 120.500 -0.128 0.000 2.239 98 R HA 0.163 4.605 4.340 0.170 0.000 0.332 98 R C -0.506 175.536 176.300 -0.430 0.000 0.988 98 R CA -0.349 55.601 56.100 -0.250 0.000 0.859 98 R CB 1.024 31.236 30.300 -0.146 0.000 1.148 98 R HN 0.568 nan 8.270 nan 0.000 0.482 99 E N 1.961 121.852 120.200 -0.514 0.000 2.207 99 E HA 0.270 4.723 4.350 0.170 0.000 0.270 99 E C -0.943 175.245 176.600 -0.686 0.000 0.927 99 E CA -0.879 55.242 56.400 -0.465 0.000 0.799 99 E CB 1.936 31.487 29.700 -0.248 0.000 1.172 99 E HN 0.485 nan 8.360 nan 0.000 0.404 100 H N 1.080 120.152 119.070 0.003 0.000 2.727 100 H HA 0.293 4.953 4.556 0.173 0.000 0.330 100 H C -0.866 174.610 175.328 0.246 0.000 0.986 100 H CA -0.761 55.306 56.048 0.031 0.000 1.251 100 H CB 0.777 30.563 29.762 0.039 0.000 1.493 100 H HN 0.340 nan 8.280 nan 0.000 0.515 101 W N 1.513 122.857 121.300 0.073 0.000 2.630 101 W HA 0.730 5.484 4.660 0.157 0.000 0.365 101 W C 0.366 176.785 176.519 -0.166 0.000 1.270 101 W CA -1.402 55.904 57.345 -0.066 0.000 1.291 101 W CB 1.347 30.811 29.460 0.007 0.000 1.440 101 W HN 0.720 nan 8.180 nan 0.000 0.652 102 G N 0.863 109.501 108.800 -0.271 0.000 2.741 102 G HA2 0.674 4.736 3.960 0.170 0.000 0.293 102 G HA3 0.674 4.736 3.960 0.170 0.000 0.293 102 G C -2.347 172.127 174.900 -0.711 0.000 1.457 102 G CA -0.505 44.415 45.100 -0.299 0.000 1.098 102 G HN 0.093 nan 8.290 nan 0.000 0.536 103 F N 0.772 120.780 119.950 0.098 0.000 2.578 103 F HA 0.391 5.018 4.527 0.168 0.000 0.311 103 F C -0.159 175.684 175.800 0.072 0.000 1.094 103 F CA -1.043 56.996 58.000 0.065 0.000 0.923 103 F CB 2.274 41.314 39.000 0.067 0.000 1.230 103 F HN 0.248 nan 8.300 nan 0.000 0.450 104 D N 0.871 121.424 120.400 0.255 0.000 2.382 104 D HA 0.020 4.762 4.640 0.170 0.000 0.240 104 D C -0.484 175.952 176.300 0.227 0.000 1.146 104 D CA 0.198 54.342 54.000 0.240 0.000 0.897 104 D CB 0.822 41.841 40.800 0.365 0.000 1.197 104 D HN 0.402 nan 8.370 nan 0.000 0.432 105 D N 1.558 122.027 120.400 0.115 0.000 2.352 105 D HA 0.070 4.813 4.640 0.170 0.000 0.245 105 D C -1.514 174.696 176.300 -0.149 0.000 1.224 105 D CA -1.912 52.095 54.000 0.012 0.000 0.879 105 D CB 1.121 41.919 40.800 -0.002 0.000 1.057 105 D HN 0.030 nan 8.370 nan 0.000 0.491 106 P HA -0.107 nan 4.420 nan 0.000 0.222 106 P C 0.870 177.748 177.300 -0.704 0.000 1.147 106 P CA 0.532 63.228 63.100 -0.673 0.000 0.790 106 P CB 0.277 31.297 31.700 -1.133 0.000 0.780 107 A N 1.120 123.745 122.820 -0.325 0.000 2.119 107 A HA -0.099 4.323 4.320 0.170 0.000 0.216 107 A C 2.217 179.755 177.584 -0.077 0.000 1.152 107 A CA 0.705 52.719 52.037 -0.038 0.000 0.708 107 A CB -0.896 18.158 19.000 0.090 0.000 0.805 107 A HN 0.312 nan 8.150 nan 0.000 0.460 108 R N -0.947 119.455 120.500 -0.165 0.000 2.334 108 R HA 0.502 4.945 4.340 0.170 0.000 0.216 108 R C 0.667 176.836 176.300 -0.219 0.000 0.905 108 R CA 0.518 56.535 56.100 -0.138 0.000 1.064 108 R CB -0.320 29.923 30.300 -0.095 0.000 1.046 108 R HN 0.206 nan 8.270 nan 0.000 0.508 109 A N 2.131 124.706 122.820 -0.408 0.000 2.540 109 A HA 0.089 4.511 4.320 0.170 0.000 0.239 109 A C -0.383 177.062 177.584 -0.232 0.000 1.061 109 A CA 0.075 51.798 52.037 -0.523 0.000 0.758 109 A CB 0.294 18.674 19.000 -1.034 0.000 0.991 109 A HN 0.316 nan 8.150 nan 0.000 0.502 110 Q N 0.597 120.306 119.800 -0.151 0.000 2.312 110 Q HA 0.697 5.139 4.340 0.170 0.000 0.263 110 Q C 0.231 176.218 176.000 -0.021 0.000 0.995 110 Q CA 0.366 56.134 55.803 -0.059 0.000 0.853 110 Q CB 1.935 30.650 28.738 -0.038 0.000 1.300 110 Q HN 1.381 nan 8.270 nan 0.000 0.448 111 G N 0.432 109.238 108.800 0.009 0.000 2.345 111 G HA2 0.108 4.171 3.960 0.170 0.000 0.285 111 G HA3 0.108 4.171 3.960 0.170 0.000 0.285 111 G C -0.739 174.191 174.900 0.051 0.000 1.297 111 G CA -0.289 44.833 45.100 0.037 0.000 0.875 111 G HN 0.614 nan 8.290 nan 0.000 0.506 112 T N -0.948 113.644 114.554 0.063 0.000 2.856 112 T HA 0.357 4.810 4.350 0.170 0.000 0.306 112 T C 1.061 175.817 174.700 0.093 0.000 1.062 112 T CA 0.678 62.818 62.100 0.067 0.000 1.083 112 T CB 1.263 70.171 68.868 0.067 0.000 0.984 112 T HN 0.447 nan 8.240 nan 0.000 0.542 113 E N 0.948 121.200 120.200 0.087 0.000 2.153 113 E HA -0.149 4.303 4.350 0.170 0.000 0.194 113 E C 2.276 178.979 176.600 0.171 0.000 0.988 113 E CA 1.371 57.838 56.400 0.112 0.000 0.811 113 E CB -0.167 29.573 29.700 0.068 0.000 0.746 113 E HN 0.937 nan 8.360 nan 0.000 0.466 114 E N 1.059 121.351 120.200 0.153 0.000 2.107 114 E HA -0.172 4.281 4.350 0.170 0.000 0.191 114 E C 1.590 178.325 176.600 0.225 0.000 0.982 114 E CA 0.835 57.355 56.400 0.201 0.000 0.809 114 E CB -0.315 29.472 29.700 0.144 0.000 0.756 114 E HN 0.337 nan 8.360 nan 0.000 0.459 115 E N 1.204 121.511 120.200 0.177 0.000 2.072 115 E HA -0.104 4.348 4.350 0.170 0.000 0.191 115 E C 2.170 178.918 176.600 0.247 0.000 0.985 115 E CA 1.006 57.514 56.400 0.180 0.000 0.801 115 E CB 0.009 29.795 29.700 0.144 0.000 0.750 115 E HN 0.278 nan 8.360 nan 0.000 0.452 116 K N 0.328 120.877 120.400 0.248 0.000 2.097 116 K HA -0.139 4.283 4.320 0.170 0.000 0.205 116 K C 1.957 178.852 176.600 0.491 0.000 1.050 116 K CA 0.992 57.456 56.287 0.295 0.000 0.938 116 K CB -0.215 32.425 32.500 0.233 0.000 0.718 116 K HN 0.369 nan 8.250 nan 0.000 0.442 117 W N 1.538 122.990 121.300 0.253 0.000 2.381 117 W HA -0.150 4.612 4.660 0.171 0.000 0.301 117 W C 1.833 178.512 176.519 0.266 0.000 1.205 117 W CA 1.205 58.701 57.345 0.252 0.000 1.285 117 W CB -0.005 29.525 29.460 0.118 0.000 1.133 117 W HN 0.060 nan 8.180 nan 0.000 0.521 118 A N 0.256 123.126 122.820 0.083 0.000 1.972 118 A HA -0.230 4.192 4.320 0.170 0.000 0.219 118 A C 1.757 179.315 177.584 -0.043 0.000 1.169 118 A CA 1.475 53.464 52.037 -0.081 0.000 0.635 118 A CB -1.430 17.585 19.000 0.026 0.000 0.810 118 A HN 0.412 nan 8.150 nan 0.000 0.446 119 F N -0.897 119.030 119.950 -0.038 0.000 2.134 119 F HA -0.088 4.542 4.527 0.170 0.000 0.299 119 F C 1.895 177.614 175.800 -0.135 0.000 1.097 119 F CA 1.443 59.397 58.000 -0.077 0.000 1.264 119 F CB -0.360 38.597 39.000 -0.071 0.000 1.001 119 F HN 0.250 nan 8.300 nan 0.000 0.479 120 F N 0.645 120.665 119.950 0.116 0.000 2.134 120 F HA -0.246 4.383 4.527 0.169 0.000 0.299 120 F C 2.517 178.198 175.800 -0.199 0.000 1.097 120 F CA 1.829 59.823 58.000 -0.011 0.000 1.264 120 F CB -0.790 38.189 39.000 -0.034 0.000 1.001 120 F HN 0.015 nan 8.300 nan 0.000 0.479 121 Q N -0.826 118.833 119.800 -0.235 0.000 2.119 121 Q HA -0.205 4.237 4.340 0.170 0.000 0.201 121 Q C 2.231 178.145 176.000 -0.143 0.000 0.972 121 Q CA 1.159 56.797 55.803 -0.275 0.000 0.847 121 Q CB -0.208 28.271 28.738 -0.432 0.000 0.903 121 Q HN 0.102 nan 8.270 nan 0.000 0.433 122 R N 0.621 121.019 120.500 -0.169 0.000 2.066 122 R HA -0.084 4.358 4.340 0.170 0.000 0.232 122 R C 1.967 178.177 176.300 -0.150 0.000 1.131 122 R CA 1.183 57.174 56.100 -0.182 0.000 0.955 122 R CB -0.730 29.395 30.300 -0.292 0.000 0.851 122 R HN 0.100 nan 8.270 nan 0.000 0.432 123 V N 1.312 121.140 119.914 -0.143 0.000 2.407 123 V HA -0.188 4.034 4.120 0.170 0.000 0.248 123 V C 2.576 178.625 176.094 -0.074 0.000 1.055 123 V CA 2.073 64.326 62.300 -0.078 0.000 1.049 123 V CB -0.643 31.168 31.823 -0.019 0.000 0.662 123 V HN 0.385 nan 8.190 nan 0.000 0.455 124 R N 0.325 120.827 120.500 0.003 0.000 2.083 124 R HA -0.213 4.229 4.340 0.170 0.000 0.237 124 R C 1.968 178.353 176.300 0.143 0.000 1.137 124 R CA 2.279 58.461 56.100 0.137 0.000 0.951 124 R CB -0.413 29.981 30.300 0.156 0.000 0.851 124 R HN 0.495 nan 8.270 nan 0.000 0.434 125 D N 0.357 120.774 120.400 0.028 0.000 2.144 125 D HA -0.130 4.612 4.640 0.170 0.000 0.200 125 D C 1.780 177.974 176.300 -0.178 0.000 0.978 125 D CA 1.194 55.162 54.000 -0.054 0.000 0.833 125 D CB -0.156 40.615 40.800 -0.047 0.000 0.961 125 D HN 0.465 nan 8.370 nan 0.000 0.470 126 E N 0.293 120.415 120.200 -0.130 0.000 2.077 126 E HA -0.094 4.358 4.350 0.170 0.000 0.193 126 E C 2.328 178.824 176.600 -0.172 0.000 0.989 126 E CA 0.468 56.827 56.400 -0.069 0.000 0.800 126 E CB -0.000 29.768 29.700 0.113 0.000 0.746 126 E HN 0.291 nan 8.360 nan 0.000 0.452 127 I N 0.854 121.147 120.570 -0.462 0.000 2.252 127 I HA -0.177 4.095 4.170 0.170 0.000 0.245 127 I C 2.542 178.257 176.117 -0.671 0.000 1.102 127 I CA 1.121 61.997 61.300 -0.706 0.000 1.385 127 I CB -0.508 37.084 38.000 -0.680 0.000 1.064 127 I HN 0.165 nan 8.210 nan 0.000 0.414 128 G N 0.637 108.788 108.800 -1.082 0.000 2.421 128 G HA2 -0.328 3.734 3.960 0.170 0.000 0.216 128 G HA3 -0.328 3.734 3.960 0.170 0.000 0.216 128 G C 1.412 175.777 174.900 -0.892 0.000 1.171 128 G CA 1.167 45.180 45.100 -1.813 0.000 0.775 128 G HN 0.322 nan 8.290 nan 0.000 0.543 129 N N 0.003 118.353 118.700 -0.584 0.000 2.244 129 N HA -0.080 4.762 4.740 0.170 0.000 0.183 129 N C 2.153 177.427 175.510 -0.392 0.000 1.016 129 N CA 0.949 53.758 53.050 -0.400 0.000 0.866 129 N CB -0.139 38.192 38.487 -0.260 0.000 0.980 129 N HN 0.185 nan 8.380 nan 0.000 0.430 130 R N 0.014 120.289 120.500 -0.376 0.000 2.090 130 R HA 0.123 4.565 4.340 0.170 0.000 0.228 130 R C 1.705 177.731 176.300 -0.456 0.000 1.110 130 R CA 0.765 56.603 56.100 -0.438 0.000 0.973 130 R CB -0.678 29.376 30.300 -0.410 0.000 0.869 130 R HN 0.201 nan 8.270 nan 0.000 0.440 131 L N 0.955 121.952 121.223 -0.376 0.000 2.141 131 L HA -0.087 4.355 4.340 0.170 0.000 0.209 131 L C 2.092 178.651 176.870 -0.519 0.000 1.094 131 L CA 1.699 56.408 54.840 -0.218 0.000 0.763 131 L CB -0.881 41.123 42.059 -0.092 0.000 0.908 131 L HN 0.321 nan 8.230 nan 0.000 0.437 132 K N 0.136 120.012 120.400 -0.874 0.000 2.057 132 K HA -0.234 4.188 4.320 0.170 0.000 0.207 132 K C 1.980 178.334 176.600 -0.410 0.000 1.049 132 K CA 1.571 57.301 56.287 -0.928 0.000 0.931 132 K CB 0.019 32.122 32.500 -0.662 0.000 0.714 132 K HN 0.275 nan 8.250 nan 0.000 0.440 133 E N -0.289 119.726 120.200 -0.307 0.000 2.051 133 E HA -0.223 4.229 4.350 0.170 0.000 0.192 133 E C 1.895 178.434 176.600 -0.102 0.000 0.991 133 E CA 1.226 57.512 56.400 -0.190 0.000 0.799 133 E CB -0.217 29.360 29.700 -0.206 0.000 0.748 133 E HN 0.366 nan 8.360 nan 0.000 0.449 134 F N 1.217 121.057 119.950 -0.183 0.000 2.134 134 F HA -0.138 4.505 4.527 0.195 0.000 0.299 134 F C 2.113 177.874 175.800 -0.066 0.000 1.097 134 F CA 1.658 59.633 58.000 -0.043 0.000 1.264 134 F CB -0.530 38.541 39.000 0.118 0.000 1.001 134 F HN 0.088 nan 8.300 nan 0.000 0.479 135 A N -0.116 122.641 122.820 -0.106 0.000 1.972 135 A HA -0.192 4.230 4.320 0.170 0.000 0.219 135 A C 2.091 179.590 177.584 -0.142 0.000 1.169 135 A CA 1.957 53.913 52.037 -0.135 0.000 0.635 135 A CB -0.720 18.263 19.000 -0.028 0.000 0.810 135 A HN 0.602 nan 8.150 nan 0.000 0.446 136 E N -1.230 118.887 120.200 -0.138 0.000 2.140 136 E HA -0.067 4.386 4.350 0.170 0.000 0.191 136 E C 1.980 178.517 176.600 -0.105 0.000 0.973 136 E CA 1.367 57.710 56.400 -0.094 0.000 0.829 136 E CB -0.087 29.566 29.700 -0.080 0.000 0.781 136 E HN 0.787 nan 8.360 nan 0.000 0.466 137 T N -3.627 110.842 114.554 -0.142 0.000 2.990 137 T HA 0.292 4.744 4.350 0.170 0.000 0.250 137 T C 1.613 176.215 174.700 -0.162 0.000 1.041 137 T CA 0.483 62.515 62.100 -0.115 0.000 1.010 137 T CB 0.854 69.679 68.868 -0.071 0.000 1.003 137 T HN 0.250 nan 8.240 nan 0.000 0.499 138 G N 1.649 110.225 108.800 -0.374 0.000 2.184 138 G HA2 0.056 4.118 3.960 0.170 0.000 0.264 138 G HA3 0.056 4.118 3.960 0.170 0.000 0.264 138 G C 0.711 175.474 174.900 -0.228 0.000 0.975 138 G CA 0.955 45.734 45.100 -0.534 0.000 0.642 138 G HN 1.475 nan 8.290 nan 0.000 0.536 139 K N 0.000 120.390 120.400 -0.016 0.000 2.780 139 K HA 0.000 4.422 4.320 0.170 0.000 0.191 139 K CA 0.000 56.420 56.287 0.222 0.000 0.838 139 K CB 0.000 32.850 32.500 0.583 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543