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 3ike_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.692 32.600 0.153 0.000 1.302 2 D N 2.917 123.281 120.400 -0.060 0.000 2.557 2 D HA 0.373 5.013 4.640 0.000 0.000 0.236 2 D C -1.250 175.035 176.300 -0.025 0.000 1.154 2 D CA 0.205 54.211 54.000 0.011 0.000 0.985 2 D CB -0.033 40.764 40.800 -0.006 0.000 1.010 2 D HN 0.253 nan 8.370 nan 0.000 0.516 3 F N 2.040 122.041 119.950 0.084 0.000 2.410 3 F HA 0.455 4.982 4.527 -0.000 0.000 0.334 3 F C 1.259 177.108 175.800 0.082 0.000 1.134 3 F CA -0.135 57.915 58.000 0.084 0.000 1.227 3 F CB 0.790 39.820 39.000 0.051 0.000 1.194 3 F HN -0.073 nan 8.300 nan 0.000 0.571 4 R N 2.797 123.430 120.500 0.223 0.000 2.626 4 R HA 0.527 4.867 4.340 0.000 0.000 0.274 4 R C -0.993 175.354 176.300 0.078 0.000 1.031 4 R CA -0.805 55.358 56.100 0.105 0.000 0.898 4 R CB 1.830 32.123 30.300 -0.012 0.000 1.222 4 R HN 0.773 nan 8.270 nan 0.000 0.455 5 I N -1.908 118.691 120.570 0.048 0.000 2.707 5 I HA 0.923 5.093 4.170 0.000 0.000 0.309 5 I C 0.044 176.160 176.117 -0.002 0.000 1.001 5 I CA -0.874 60.443 61.300 0.028 0.000 1.129 5 I CB 2.423 40.443 38.000 0.033 0.000 1.308 5 I HN 0.529 nan 8.210 nan 0.000 0.466 6 G N 3.168 111.966 108.800 -0.004 0.000 2.619 6 G HA2 0.642 4.602 3.960 0.000 0.000 0.296 6 G HA3 0.642 4.602 3.960 0.000 0.000 0.296 6 G C -1.756 173.153 174.900 0.015 0.000 1.334 6 G CA -0.632 44.467 45.100 -0.003 0.000 0.934 6 G HN 0.847 nan 8.290 nan 0.000 0.476 7 Q N -0.574 119.244 119.800 0.030 0.000 2.359 7 Q HA 0.751 5.091 4.340 0.000 0.000 0.274 7 Q C -0.432 175.610 176.000 0.071 0.000 1.074 7 Q CA -0.884 54.947 55.803 0.045 0.000 0.810 7 Q CB 2.007 30.771 28.738 0.043 0.000 1.342 7 Q HN 0.956 nan 8.270 nan 0.000 0.427 8 G N 0.829 109.682 108.800 0.089 0.000 2.519 8 G HA2 0.605 4.565 3.960 0.000 0.000 0.307 8 G HA3 0.605 4.565 3.960 0.000 0.000 0.307 8 G C -2.218 172.795 174.900 0.189 0.000 1.266 8 G CA -0.904 44.270 45.100 0.124 0.000 0.970 8 G HN 0.611 nan 8.290 nan 0.000 0.481 9 Y N 0.784 121.117 120.300 0.056 0.000 2.457 9 Y HA 0.625 5.176 4.550 0.000 0.000 0.343 9 Y C -1.659 174.284 175.900 0.071 0.000 0.994 9 Y CA -0.868 57.265 58.100 0.055 0.000 1.031 9 Y CB 2.699 41.185 38.460 0.043 0.000 1.246 9 Y HN 0.598 nan 8.280 nan 0.000 0.449 10 D N 3.312 123.327 120.400 -0.642 0.000 2.661 10 D HA 0.598 5.238 4.640 0.000 0.000 0.228 10 D C -1.979 173.920 176.300 -0.669 0.000 1.210 10 D CA -0.244 53.449 54.000 -0.512 0.000 0.826 10 D CB 2.718 43.484 40.800 -0.056 0.000 1.542 10 D HN 0.528 nan 8.370 nan 0.000 0.447 11 V N 3.033 122.669 119.914 -0.463 0.000 2.932 11 V HA 0.541 4.661 4.120 0.000 0.000 0.307 11 V C -1.780 174.121 176.094 -0.321 0.000 1.147 11 V CA -0.324 61.815 62.300 -0.269 0.000 0.951 11 V CB 2.109 33.836 31.823 -0.160 0.000 1.031 11 V HN 0.713 nan 8.190 nan 0.000 0.426 12 H N 3.702 122.746 119.070 -0.044 0.000 2.895 12 H HA 0.446 5.002 4.556 0.000 0.000 0.373 12 H C -1.023 174.297 175.328 -0.013 0.000 1.174 12 H CA -0.687 55.347 56.048 -0.023 0.000 1.144 12 H CB 2.393 32.141 29.762 -0.022 0.000 1.793 12 H HN 0.658 nan 8.280 nan 0.000 0.551 13 Q N 1.563 121.426 119.800 0.105 0.000 2.373 13 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 13 Q C -0.098 175.952 176.000 0.083 0.000 0.980 13 Q CA -0.267 55.575 55.803 0.065 0.000 0.882 13 Q CB 1.393 30.152 28.738 0.035 0.000 1.249 13 Q HN 0.313 nan 8.270 nan 0.000 0.438 14 L N 3.380 124.653 121.223 0.083 0.000 2.283 14 L HA 0.233 4.573 4.340 0.000 0.000 0.287 14 L C -0.059 176.857 176.870 0.078 0.000 1.073 14 L CA -0.557 54.340 54.840 0.095 0.000 0.822 14 L CB 0.519 42.659 42.059 0.135 0.000 1.186 14 L HN 0.385 nan 8.230 nan 0.000 0.436 15 V N 2.326 122.278 119.914 0.063 0.000 2.919 15 V HA 0.706 4.826 4.120 0.000 0.000 0.316 15 V C -2.626 173.485 176.094 0.029 0.000 1.077 15 V CA -2.774 59.550 62.300 0.041 0.000 0.977 15 V CB 1.710 33.552 31.823 0.032 0.000 1.039 15 V HN 0.401 nan 8.190 nan 0.000 0.441 16 P HA 0.354 nan 4.420 nan 0.000 0.271 16 P C 0.802 178.100 177.300 -0.003 0.000 1.218 16 P CA 1.614 64.711 63.100 -0.005 0.000 0.780 16 P CB 0.894 32.588 31.700 -0.009 0.000 0.901 17 G N 1.185 109.979 108.800 -0.010 0.000 2.225 17 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 17 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 17 G C 0.110 175.009 174.900 -0.002 0.000 1.024 17 G CA -0.215 44.880 45.100 -0.008 0.000 0.784 17 G HN 0.521 nan 8.290 nan 0.000 0.507 18 R N 0.038 120.540 120.500 0.004 0.000 2.711 18 R HA 0.514 4.854 4.340 0.000 0.000 0.284 18 R C -2.443 173.861 176.300 0.006 0.000 0.968 18 R CA -1.780 54.322 56.100 0.003 0.000 0.924 18 R CB 2.071 32.374 30.300 0.006 0.000 1.162 18 R HN 0.145 nan 8.270 nan 0.000 0.465 19 P HA 0.135 nan 4.420 nan 0.000 0.282 19 P C -0.655 176.637 177.300 -0.014 0.000 1.249 19 P CA -0.650 62.447 63.100 -0.006 0.000 0.806 19 P CB 0.847 32.536 31.700 -0.018 0.000 0.984 20 L N 4.420 125.640 121.223 -0.004 0.000 2.312 20 L HA 0.344 4.684 4.340 0.000 0.000 0.287 20 L C -0.446 176.370 176.870 -0.089 0.000 1.091 20 L CA -0.028 54.790 54.840 -0.037 0.000 0.846 20 L CB -0.772 41.278 42.059 -0.017 0.000 1.219 20 L HN 0.223 nan 8.230 nan 0.000 0.439 21 I N 6.851 127.358 120.570 -0.106 0.000 2.382 21 I HA 0.396 4.566 4.170 0.000 0.000 0.285 21 I C -0.611 175.420 176.117 -0.144 0.000 1.007 21 I CA -0.345 60.883 61.300 -0.120 0.000 1.142 21 I CB 1.125 39.061 38.000 -0.106 0.000 1.289 21 I HN 0.453 nan 8.210 nan 0.000 0.453 22 I N 4.672 125.159 120.570 -0.138 0.000 2.466 22 I HA 0.394 4.564 4.170 0.000 0.000 0.289 22 I C 0.947 177.005 176.117 -0.100 0.000 1.026 22 I CA -0.616 60.607 61.300 -0.129 0.000 1.078 22 I CB 2.015 39.940 38.000 -0.125 0.000 1.249 22 I HN 0.815 nan 8.210 nan 0.000 0.429 23 G N 4.071 112.817 108.800 -0.090 0.000 2.283 23 G HA2 -0.143 3.817 3.960 0.000 0.000 0.280 23 G HA3 -0.143 3.817 3.960 0.000 0.000 0.280 23 G C 1.034 175.900 174.900 -0.055 0.000 1.029 23 G CA 0.763 45.825 45.100 -0.062 0.000 0.840 23 G HN 1.602 nan 8.290 nan 0.000 0.505 24 G N -3.167 105.591 108.800 -0.070 0.000 2.234 24 G HA2 -0.102 3.858 3.960 0.000 0.000 0.260 24 G HA3 -0.102 3.858 3.960 0.000 0.000 0.260 24 G C 0.478 175.345 174.900 -0.055 0.000 0.987 24 G CA 0.573 45.638 45.100 -0.058 0.000 0.625 24 G HN 1.704 nan 8.290 nan 0.000 0.532 25 V N 2.452 122.329 119.914 -0.062 0.000 2.385 25 V HA 0.467 4.587 4.120 0.000 0.000 0.269 25 V C 0.894 176.920 176.094 -0.113 0.000 1.043 25 V CA 0.095 62.355 62.300 -0.068 0.000 0.906 25 V CB 1.212 33.006 31.823 -0.050 0.000 0.995 25 V HN 0.284 nan 8.190 nan 0.000 0.467 26 T N 7.387 121.887 114.554 -0.090 0.000 2.817 26 T HA 0.454 4.804 4.350 0.000 0.000 0.295 26 T C -0.069 174.545 174.700 -0.142 0.000 0.958 26 T CA 0.474 62.518 62.100 -0.094 0.000 1.157 26 T CB -0.099 68.738 68.868 -0.052 0.000 0.898 26 T HN 0.407 nan 8.240 nan 0.000 0.536 27 I N 6.157 126.623 120.570 -0.173 0.000 2.465 27 I HA 0.335 4.505 4.170 0.000 0.000 0.291 27 I C -2.035 174.047 176.117 -0.057 0.000 1.014 27 I CA -2.842 58.316 61.300 -0.237 0.000 1.093 27 I CB 2.209 39.959 38.000 -0.416 0.000 1.267 27 I HN 0.371 nan 8.210 nan 0.000 0.431 28 P HA 0.087 nan 4.420 nan 0.000 0.266 28 P C -1.442 175.961 177.300 0.171 0.000 1.215 28 P CA 0.352 63.493 63.100 0.069 0.000 0.763 28 P CB 0.350 32.091 31.700 0.068 0.000 0.806 29 Y N 0.568 120.853 120.300 -0.026 0.000 2.565 29 Y HA 0.296 4.846 4.550 -0.000 0.000 0.330 29 Y C 1.360 177.251 175.900 -0.015 0.000 1.150 29 Y CA -0.072 58.017 58.100 -0.019 0.000 1.055 29 Y CB 0.787 39.230 38.460 -0.028 0.000 1.337 29 Y HN 0.286 nan 8.280 nan 0.000 0.457 30 E N 3.406 123.267 120.200 -0.564 0.000 2.209 30 E HA -0.042 4.308 4.350 0.000 0.000 0.196 30 E C 0.308 176.777 176.600 -0.219 0.000 0.993 30 E CA 1.766 57.946 56.400 -0.367 0.000 0.819 30 E CB -0.019 29.432 29.700 -0.415 0.000 0.745 30 E HN 0.573 nan 8.360 nan 0.000 0.477 31 R N -2.698 117.690 120.500 -0.186 0.000 2.912 31 R HA 0.684 5.024 4.340 0.000 0.000 0.262 31 R C 0.105 176.529 176.300 0.207 0.000 1.057 31 R CA -0.218 55.916 56.100 0.056 0.000 0.981 31 R CB 2.387 32.742 30.300 0.090 0.000 1.201 31 R HN 0.305 nan 8.270 nan 0.000 0.484 32 G N 0.151 109.022 108.800 0.117 0.000 2.788 32 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 32 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 32 G C -1.461 173.462 174.900 0.038 0.000 1.392 32 G CA -0.882 44.261 45.100 0.072 0.000 0.810 32 G HN 0.262 nan 8.290 nan 0.000 0.508 33 L N 0.586 121.802 121.223 -0.012 0.000 2.305 33 L HA 0.423 4.763 4.340 0.000 0.000 0.281 33 L C -0.240 176.612 176.870 -0.029 0.000 1.085 33 L CA -0.677 54.148 54.840 -0.026 0.000 0.813 33 L CB 1.438 43.431 42.059 -0.109 0.000 1.157 33 L HN 0.362 nan 8.230 nan 0.000 0.436 34 L N 3.373 124.618 121.223 0.036 0.000 2.290 34 L HA 0.804 5.144 4.340 0.000 0.000 0.284 34 L C 0.161 177.104 176.870 0.121 0.000 1.078 34 L CA 0.567 55.441 54.840 0.056 0.000 0.815 34 L CB 0.969 43.068 42.059 0.067 0.000 1.162 34 L HN 0.630 nan 8.230 nan 0.000 0.435 35 G N 1.199 110.040 108.800 0.068 0.000 2.559 35 G HA2 0.414 4.374 3.960 0.000 0.000 0.291 35 G HA3 0.414 4.374 3.960 0.000 0.000 0.291 35 G C 0.007 174.954 174.900 0.079 0.000 1.424 35 G CA 0.115 45.295 45.100 0.133 0.000 0.786 35 G HN 0.921 nan 8.290 nan 0.000 0.485 36 H N -1.320 117.812 119.070 0.103 0.000 2.428 36 H HA 0.367 4.923 4.556 0.000 0.000 0.296 36 H C 2.136 177.493 175.328 0.049 0.000 1.062 36 H CA 2.514 58.603 56.048 0.067 0.000 1.350 36 H CB -0.191 29.612 29.762 0.069 0.000 1.403 36 H HN 0.964 nan 8.280 nan 0.000 0.533 37 S N 0.292 116.028 115.700 0.060 0.000 2.521 37 S HA 0.176 4.646 4.470 0.000 0.000 0.278 37 S C 1.062 175.662 174.600 -0.001 0.000 1.140 37 S CA 0.172 58.395 58.200 0.038 0.000 1.028 37 S CB 0.660 63.903 63.200 0.073 0.000 1.203 37 S HN 0.576 nan 8.310 nan 0.000 0.491 38 D N -0.141 120.246 120.400 -0.023 0.000 2.392 38 D HA 0.129 4.769 4.640 0.000 0.000 0.228 38 D C 1.086 177.286 176.300 -0.167 0.000 1.003 38 D CA 0.788 54.743 54.000 -0.075 0.000 0.917 38 D CB -1.000 39.756 40.800 -0.073 0.000 0.890 38 D HN 1.222 nan 8.370 nan 0.000 0.532 39 A N 0.184 122.876 122.820 -0.212 0.000 2.799 39 A HA -0.263 4.057 4.320 0.000 0.000 0.287 39 A C 0.483 177.645 177.584 -0.704 0.000 1.484 39 A CA 0.825 52.527 52.037 -0.558 0.000 0.813 39 A CB -2.359 16.313 19.000 -0.546 0.000 1.009 39 A HN 0.429 nan 8.150 nan 0.000 0.545 40 D N 0.172 120.191 120.400 -0.635 0.000 2.380 40 D HA 0.202 4.842 4.640 0.000 0.000 0.270 40 D C 1.295 177.180 176.300 -0.691 0.000 1.363 40 D CA 0.972 54.651 54.000 -0.535 0.000 1.057 40 D CB 0.628 41.226 40.800 -0.337 0.000 1.096 40 D HN 0.417 nan 8.370 nan 0.000 0.524 41 V N 5.400 125.076 119.914 -0.397 0.000 2.407 41 V HA -0.244 3.876 4.120 0.000 0.000 0.248 41 V C 2.202 178.238 176.094 -0.098 0.000 1.055 41 V CA 1.383 63.597 62.300 -0.143 0.000 1.049 41 V CB -0.239 31.591 31.823 0.011 0.000 0.662 41 V HN 0.525 nan 8.190 nan 0.000 0.455 42 L N -0.196 120.959 121.223 -0.113 0.000 2.017 42 L HA -0.113 4.227 4.340 0.000 0.000 0.208 42 L C 2.191 179.038 176.870 -0.038 0.000 1.073 42 L CA 2.139 56.941 54.840 -0.064 0.000 0.745 42 L CB -0.683 41.337 42.059 -0.064 0.000 0.894 42 L HN 0.292 nan 8.230 nan 0.000 0.432 43 L N -1.389 119.793 121.223 -0.067 0.000 2.141 43 L HA -0.222 4.118 4.340 0.000 0.000 0.209 43 L C 2.502 179.441 176.870 0.114 0.000 1.094 43 L CA 1.281 56.118 54.840 -0.006 0.000 0.763 43 L CB -0.830 41.212 42.059 -0.029 0.000 0.908 43 L HN 0.465 nan 8.230 nan 0.000 0.437 44 H N -0.494 118.583 119.070 0.012 0.000 2.353 44 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 44 H C 2.352 177.710 175.328 0.049 0.000 1.090 44 H CA 0.757 56.839 56.048 0.058 0.000 1.327 44 H CB 0.177 30.005 29.762 0.110 0.000 1.383 44 H HN 0.392 nan 8.280 nan 0.000 0.508 45 A N 1.011 123.918 122.820 0.145 0.000 1.930 45 A HA -0.103 4.217 4.320 0.000 0.000 0.217 45 A C 2.367 179.987 177.584 0.059 0.000 1.175 45 A CA 1.019 53.106 52.037 0.084 0.000 0.627 45 A CB -0.527 18.493 19.000 0.033 0.000 0.815 45 A HN 0.281 nan 8.150 nan 0.000 0.443 46 I N -0.588 120.003 120.570 0.035 0.000 2.252 46 I HA -0.209 3.961 4.170 0.000 0.000 0.245 46 I C 2.609 178.700 176.117 -0.043 0.000 1.102 46 I CA 1.641 62.939 61.300 -0.003 0.000 1.385 46 I CB -0.601 37.390 38.000 -0.014 0.000 1.064 46 I HN 0.249 nan 8.210 nan 0.000 0.414 47 T N 0.133 114.665 114.554 -0.037 0.000 2.635 47 T HA -0.243 4.107 4.350 0.000 0.000 0.267 47 T C 1.554 176.161 174.700 -0.155 0.000 1.040 47 T CA 1.945 63.953 62.100 -0.153 0.000 1.156 47 T CB -0.365 68.492 68.868 -0.019 0.000 0.863 47 T HN 0.284 nan 8.240 nan 0.000 0.430 48 D N 0.873 121.308 120.400 0.058 0.000 2.104 48 D HA -0.044 4.596 4.640 0.000 0.000 0.194 48 D C 2.298 178.650 176.300 0.085 0.000 0.994 48 D CA 1.307 55.397 54.000 0.148 0.000 0.830 48 D CB -0.527 40.366 40.800 0.155 0.000 0.959 48 D HN 0.376 nan 8.370 nan 0.000 0.452 49 A N 0.113 122.955 122.820 0.037 0.000 1.908 49 A HA -0.166 4.154 4.320 0.000 0.000 0.218 49 A C 2.374 179.942 177.584 -0.028 0.000 1.181 49 A CA 1.132 53.179 52.037 0.015 0.000 0.627 49 A CB -0.757 18.250 19.000 0.011 0.000 0.818 49 A HN 0.277 nan 8.150 nan 0.000 0.445 50 L N -2.254 118.912 121.223 -0.097 0.000 2.072 50 L HA -0.099 4.241 4.340 0.000 0.000 0.205 50 L C 2.438 179.228 176.870 -0.133 0.000 1.079 50 L CA 0.926 55.670 54.840 -0.160 0.000 0.752 50 L CB -0.484 41.422 42.059 -0.255 0.000 0.906 50 L HN 0.328 nan 8.230 nan 0.000 0.436 51 F N 0.494 120.386 119.950 -0.097 0.000 2.171 51 F HA -0.125 4.402 4.527 0.000 0.000 0.300 51 F C 2.448 178.184 175.800 -0.106 0.000 1.090 51 F CA 1.180 59.103 58.000 -0.129 0.000 1.293 51 F CB -1.419 37.495 39.000 -0.144 0.000 1.013 51 F HN 0.017 nan 8.300 nan 0.000 0.486 52 G N -0.728 108.140 108.800 0.113 0.000 2.402 52 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 52 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 52 G C 1.936 176.813 174.900 -0.039 0.000 1.162 52 G CA 0.874 45.997 45.100 0.038 0.000 0.777 52 G HN 0.456 nan 8.290 nan 0.000 0.539 53 A N 1.186 123.956 122.820 -0.083 0.000 1.883 53 A HA 0.264 4.584 4.320 0.000 0.000 0.217 53 A C 2.625 179.975 177.584 -0.389 0.000 1.186 53 A CA 2.203 54.138 52.037 -0.171 0.000 0.624 53 A CB -0.688 18.223 19.000 -0.149 0.000 0.822 53 A HN 0.882 nan 8.150 nan 0.000 0.444 54 A N -1.515 121.031 122.820 -0.457 0.000 2.259 54 A HA 0.476 4.796 4.320 0.000 0.000 0.208 54 A C 1.405 178.829 177.584 -0.268 0.000 1.201 54 A CA 1.112 52.698 52.037 -0.751 0.000 0.824 54 A CB -1.161 17.569 19.000 -0.450 0.000 0.838 54 A HN 2.046 nan 8.150 nan 0.000 0.485 55 A N -1.277 121.465 122.820 -0.130 0.000 2.704 55 A HA -0.177 4.143 4.320 0.000 0.000 0.299 55 A C 0.784 178.383 177.584 0.025 0.000 1.507 55 A CA 1.263 53.287 52.037 -0.021 0.000 0.776 55 A CB -2.262 16.741 19.000 0.005 0.000 1.027 55 A HN 0.660 nan 8.150 nan 0.000 0.475 56 L N -1.406 119.848 121.223 0.051 0.000 2.653 56 L HA 0.444 4.784 4.340 0.000 0.000 0.231 56 L C 1.720 178.596 176.870 0.011 0.000 1.153 56 L CA 0.542 55.429 54.840 0.078 0.000 0.933 56 L CB -0.419 41.738 42.059 0.164 0.000 1.175 56 L HN 1.344 nan 8.230 nan 0.000 0.473 57 G N 1.335 110.125 108.800 -0.017 0.000 2.754 57 G HA2 -0.242 3.718 3.960 0.000 0.000 0.241 57 G HA3 -0.242 3.718 3.960 0.000 0.000 0.241 57 G C -0.931 173.937 174.900 -0.053 0.000 1.281 57 G CA 0.034 45.097 45.100 -0.061 0.000 0.971 57 G HN 0.429 nan 8.290 nan 0.000 0.569 58 D N -1.626 118.699 120.400 -0.125 0.000 2.692 58 D HA 0.558 5.198 4.640 0.000 0.000 0.303 58 D C 1.196 177.437 176.300 -0.098 0.000 1.278 58 D CA -0.111 53.874 54.000 -0.024 0.000 0.852 58 D CB 0.368 41.194 40.800 0.043 0.000 1.375 58 D HN 0.813 nan 8.370 nan 0.000 0.453 59 I N 0.230 120.883 120.570 0.139 0.000 2.194 59 I HA -0.143 4.027 4.170 0.000 0.000 0.246 59 I C 2.115 178.264 176.117 0.052 0.000 1.093 59 I CA 2.227 63.637 61.300 0.183 0.000 1.355 59 I CB -0.318 37.816 38.000 0.223 0.000 1.046 59 I HN 0.648 nan 8.210 nan 0.000 0.413 60 G N -0.041 108.770 108.800 0.019 0.000 2.432 60 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 60 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 60 G C 1.774 176.634 174.900 -0.066 0.000 1.135 60 G CA 0.612 45.710 45.100 -0.003 0.000 0.767 60 G HN 0.357 nan 8.290 nan 0.000 0.550 61 R N -0.684 119.736 120.500 -0.134 0.000 2.148 61 R HA 0.007 4.347 4.340 0.000 0.000 0.223 61 R C 1.946 178.009 176.300 -0.394 0.000 1.088 61 R CA 0.913 56.871 56.100 -0.237 0.000 0.985 61 R CB -0.239 29.902 30.300 -0.264 0.000 0.880 61 R HN 0.456 nan 8.270 nan 0.000 0.451 62 H N -1.736 117.022 119.070 -0.521 0.000 2.557 62 H HA 0.131 4.687 4.556 -0.000 0.000 0.281 62 H C -0.106 174.848 175.328 -0.623 0.000 0.990 62 H CA 0.509 56.088 56.048 -0.781 0.000 1.278 62 H CB 0.534 29.436 29.762 -1.434 0.000 1.451 62 H HN -0.014 nan 8.280 nan 0.000 0.516 75 S N -0.208 115.478 115.700 -0.024 0.000 2.489 75 S HA 0.019 4.489 4.470 0.000 0.000 0.228 75 S C 1.587 176.170 174.600 -0.028 0.000 0.995 75 S CA 0.482 58.689 58.200 0.011 0.000 0.934 75 S CB -0.152 63.077 63.200 0.047 0.000 0.771 75 S HN 0.408 nan 8.310 nan 0.000 0.522 76 R N 1.290 121.763 120.500 -0.045 0.000 2.093 76 R HA 0.141 4.481 4.340 0.000 0.000 0.224 76 R C 2.564 178.831 176.300 -0.056 0.000 1.101 76 R CA 1.045 57.118 56.100 -0.045 0.000 0.979 76 R CB -0.399 29.877 30.300 -0.039 0.000 0.877 76 R HN 0.387 nan 8.270 nan 0.000 0.441 77 A N 1.549 124.326 122.820 -0.071 0.000 1.898 77 A HA -0.100 4.220 4.320 0.000 0.000 0.216 77 A C 2.181 179.683 177.584 -0.137 0.000 1.181 77 A CA 1.032 53.019 52.037 -0.084 0.000 0.620 77 A CB -0.507 18.442 19.000 -0.085 0.000 0.819 77 A HN 0.139 nan 8.150 nan 0.000 0.442 78 L N -1.051 120.043 121.223 -0.215 0.000 2.046 78 L HA -0.178 4.162 4.340 0.000 0.000 0.208 78 L C 2.584 179.368 176.870 -0.144 0.000 1.077 78 L CA 1.250 55.858 54.840 -0.386 0.000 0.747 78 L CB -0.632 41.133 42.059 -0.489 0.000 0.896 78 L HN 0.461 nan 8.230 nan 0.000 0.432 79 L N 0.198 121.378 121.223 -0.073 0.000 2.046 79 L HA -0.195 4.145 4.340 0.000 0.000 0.208 79 L C 2.699 179.540 176.870 -0.049 0.000 1.077 79 L CA 1.704 56.513 54.840 -0.052 0.000 0.747 79 L CB -0.538 41.497 42.059 -0.040 0.000 0.896 79 L HN 0.076 nan 8.230 nan 0.000 0.432 80 R N -0.672 119.805 120.500 -0.038 0.000 2.081 80 R HA -0.202 4.138 4.340 0.000 0.000 0.235 80 R C 2.227 178.537 176.300 0.017 0.000 1.131 80 R CA 1.421 57.512 56.100 -0.016 0.000 0.960 80 R CB -0.356 29.935 30.300 -0.015 0.000 0.856 80 R HN 0.351 nan 8.270 nan 0.000 0.436 81 E N 0.591 120.816 120.200 0.043 0.000 2.051 81 E HA -0.197 4.153 4.350 0.000 0.000 0.192 81 E C 1.931 178.658 176.600 0.212 0.000 0.991 81 E CA 1.360 57.853 56.400 0.155 0.000 0.799 81 E CB -0.544 29.284 29.700 0.213 0.000 0.748 81 E HN 0.334 nan 8.360 nan 0.000 0.449 82 C N 0.284 119.681 119.300 0.162 0.000 2.393 82 C HA -0.124 4.336 4.460 0.000 0.000 0.276 82 C C 2.791 177.709 174.990 -0.121 0.000 1.215 82 C CA 1.903 60.841 59.018 -0.133 0.000 1.743 82 C CB -1.440 25.991 27.740 -0.514 0.000 2.044 82 C HN 0.546 nan 8.230 nan 0.000 0.464 83 A N -0.480 122.293 122.820 -0.080 0.000 1.940 83 A HA -0.171 4.149 4.320 0.000 0.000 0.219 83 A C 2.466 180.062 177.584 0.021 0.000 1.176 83 A CA 2.474 54.488 52.037 -0.038 0.000 0.631 83 A CB -1.279 17.704 19.000 -0.028 0.000 0.814 83 A HN 0.746 nan 8.150 nan 0.000 0.446 84 S N -0.771 114.958 115.700 0.050 0.000 2.368 84 S HA -0.151 4.319 4.470 0.000 0.000 0.224 84 S C 2.153 176.815 174.600 0.104 0.000 1.029 84 S CA 1.383 59.627 58.200 0.074 0.000 0.988 84 S CB -0.292 62.959 63.200 0.084 0.000 0.838 84 S HN 0.623 nan 8.310 nan 0.000 0.462 85 R N 0.024 120.608 120.500 0.141 0.000 2.148 85 R HA 0.063 4.403 4.340 0.000 0.000 0.223 85 R C 2.208 178.617 176.300 0.183 0.000 1.088 85 R CA 1.136 57.348 56.100 0.187 0.000 0.985 85 R CB -0.356 30.110 30.300 0.277 0.000 0.880 85 R HN 0.303 nan 8.270 nan 0.000 0.451 86 V N 0.801 120.798 119.914 0.139 0.000 2.358 86 V HA -0.226 3.894 4.120 0.000 0.000 0.246 86 V C 2.354 178.571 176.094 0.205 0.000 1.047 86 V CA 2.031 64.427 62.300 0.160 0.000 1.035 86 V CB -0.534 31.319 31.823 0.049 0.000 0.658 86 V HN 0.398 nan 8.190 nan 0.000 0.452 87 A N -1.310 121.586 122.820 0.126 0.000 1.930 87 A HA -0.228 4.093 4.320 0.000 0.000 0.217 87 A C 2.186 179.816 177.584 0.077 0.000 1.175 87 A CA 1.414 53.506 52.037 0.091 0.000 0.627 87 A CB -0.475 18.558 19.000 0.056 0.000 0.815 87 A HN 0.497 nan 8.150 nan 0.000 0.443 88 Q N -0.527 119.328 119.800 0.092 0.000 2.112 88 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 88 Q C 2.271 178.317 176.000 0.077 0.000 0.987 88 Q CA 1.818 57.668 55.803 0.079 0.000 0.858 88 Q CB -0.489 28.307 28.738 0.098 0.000 0.905 88 Q HN 0.662 nan 8.270 nan 0.000 0.420 89 A N -0.951 121.953 122.820 0.140 0.000 2.167 89 A HA 0.205 4.525 4.320 0.000 0.000 0.214 89 A C 1.434 178.997 177.584 -0.036 0.000 1.151 89 A CA 1.294 53.426 52.037 0.159 0.000 0.735 89 A CB -0.077 19.149 19.000 0.377 0.000 0.802 89 A HN 0.486 nan 8.150 nan 0.000 0.467 90 G N -2.569 106.183 108.800 -0.079 0.000 2.138 90 G HA2 -0.169 3.791 3.960 0.000 0.000 0.193 90 G HA3 -0.169 3.791 3.960 0.000 0.000 0.193 90 G C -0.149 174.493 174.900 -0.429 0.000 0.998 90 G CA -0.094 44.844 45.100 -0.270 0.000 0.668 90 G HN 0.294 nan 8.290 nan 0.000 0.516 91 F N 0.996 120.937 119.950 -0.016 0.000 2.425 91 F HA 0.796 5.323 4.527 0.000 0.000 0.331 91 F C 0.608 176.387 175.800 -0.035 0.000 1.085 91 F CA -0.280 57.700 58.000 -0.033 0.000 1.028 91 F CB 2.041 41.029 39.000 -0.020 0.000 1.177 91 F HN 0.304 nan 8.300 nan 0.000 0.487 92 A N 2.918 125.818 122.820 0.133 0.000 2.350 92 A HA 0.784 5.104 4.320 0.000 0.000 0.324 92 A C -0.736 176.888 177.584 0.067 0.000 1.118 92 A CA -0.726 51.349 52.037 0.064 0.000 0.783 92 A CB 0.623 19.628 19.000 0.009 0.000 1.236 92 A HN 0.710 nan 8.150 nan 0.000 0.457 93 I N 2.716 123.314 120.570 0.047 0.000 2.371 93 I HA 0.239 4.409 4.170 0.000 0.000 0.290 93 I C 1.099 177.243 176.117 0.045 0.000 1.028 93 I CA -0.630 60.693 61.300 0.037 0.000 1.345 93 I CB 0.935 38.944 38.000 0.016 0.000 1.407 93 I HN 0.726 nan 8.210 nan 0.000 0.501 94 R N 4.210 124.750 120.500 0.068 0.000 2.087 94 R HA 0.182 4.522 4.340 0.000 0.000 0.216 94 R C 0.281 176.623 176.300 0.069 0.000 1.114 94 R CA 0.703 56.859 56.100 0.092 0.000 1.002 94 R CB -0.281 30.127 30.300 0.179 0.000 0.903 94 R HN 0.861 nan 8.270 nan 0.000 0.445 95 N N -1.002 117.733 118.700 0.058 0.000 2.859 95 N HA 0.112 4.852 4.740 0.000 0.000 0.250 95 N C -1.599 173.926 175.510 0.025 0.000 1.341 95 N CA -0.458 52.614 53.050 0.038 0.000 0.881 95 N CB 1.922 40.432 38.487 0.038 0.000 1.516 95 N HN -0.222 nan 8.380 nan 0.000 0.503 96 V N 0.716 120.638 119.914 0.014 0.000 2.638 96 V HA 0.459 4.579 4.120 0.000 0.000 0.306 96 V C -1.005 175.093 176.094 0.007 0.000 1.052 96 V CA -0.439 61.865 62.300 0.007 0.000 0.885 96 V CB 1.632 33.453 31.823 -0.003 0.000 0.999 96 V HN 0.900 nan 8.190 nan 0.000 0.424 97 D N 2.361 122.766 120.400 0.009 0.000 2.547 97 D HA 0.872 5.512 4.640 0.000 0.000 0.231 97 D C -0.726 175.579 176.300 0.010 0.000 1.099 97 D CA 0.029 54.034 54.000 0.008 0.000 0.901 97 D CB 2.581 43.387 40.800 0.010 0.000 1.478 97 D HN 0.790 nan 8.370 nan 0.000 0.471 98 S N -0.212 115.493 115.700 0.009 0.000 2.615 98 S HA 0.720 5.190 4.470 0.000 0.000 0.268 98 S C -1.477 173.128 174.600 0.008 0.000 1.146 98 S CA -0.837 57.369 58.200 0.010 0.000 0.818 98 S CB 1.549 64.752 63.200 0.004 0.000 1.111 98 S HN 0.329 nan 8.310 nan 0.000 0.465 99 T N 1.393 115.953 114.554 0.010 0.000 2.921 99 T HA 0.568 4.918 4.350 0.000 0.000 0.297 99 T C -0.857 173.843 174.700 0.000 0.000 1.013 99 T CA -0.461 61.643 62.100 0.007 0.000 0.990 99 T CB 0.845 69.722 68.868 0.015 0.000 1.023 99 T HN 0.645 nan 8.240 nan 0.000 0.447 100 I N 3.322 123.887 120.570 -0.009 0.000 2.359 100 I HA 0.489 4.659 4.170 0.000 0.000 0.294 100 I C -0.385 175.723 176.117 -0.016 0.000 0.987 100 I CA -0.818 60.470 61.300 -0.019 0.000 1.225 100 I CB 1.323 39.304 38.000 -0.031 0.000 1.366 100 I HN 0.468 nan 8.210 nan 0.000 0.466 101 I N 6.130 126.692 120.570 -0.014 0.000 2.354 101 I HA 0.651 4.821 4.170 0.000 0.000 0.286 101 I C -0.124 175.981 176.117 -0.019 0.000 1.007 101 I CA -0.296 60.997 61.300 -0.012 0.000 1.167 101 I CB 1.376 39.376 38.000 -0.001 0.000 1.320 101 I HN 0.645 nan 8.210 nan 0.000 0.458 102 A N 4.641 127.443 122.820 -0.030 0.000 2.456 102 A HA 0.419 4.739 4.320 0.000 0.000 0.288 102 A C 0.099 177.657 177.584 -0.042 0.000 1.042 102 A CA -0.471 51.539 52.037 -0.046 0.000 0.738 102 A CB 1.849 20.800 19.000 -0.082 0.000 1.266 102 A HN 0.589 nan 8.150 nan 0.000 0.407 103 Q N 1.389 121.172 119.800 -0.028 0.000 2.050 103 Q HA 0.220 4.560 4.340 0.000 0.000 0.202 103 Q C 0.653 176.642 176.000 -0.019 0.000 0.980 103 Q CA 2.491 58.286 55.803 -0.013 0.000 0.840 103 Q CB 0.025 28.768 28.738 0.008 0.000 0.898 103 Q HN 1.392 nan 8.270 nan 0.000 0.424 104 A N -0.445 122.345 122.820 -0.049 0.000 2.572 104 A HA 0.696 5.016 4.320 0.000 0.000 0.295 104 A C -2.681 174.665 177.584 -0.397 0.000 1.072 104 A CA -1.287 50.696 52.037 -0.091 0.000 0.691 104 A CB 1.309 20.352 19.000 0.072 0.000 1.291 104 A HN 0.141 nan 8.150 nan 0.000 0.404 105 P HA 0.598 nan 4.420 nan 0.000 0.301 105 P C -0.221 177.031 177.300 -0.080 0.000 1.309 105 P CA -0.370 62.625 63.100 -0.175 0.000 0.782 105 P CB 0.528 32.151 31.700 -0.129 0.000 1.282 106 K N 0.486 120.890 120.400 0.006 0.000 2.451 106 K HA 0.115 4.435 4.320 0.000 0.000 0.280 106 K C 0.887 177.533 176.600 0.078 0.000 1.020 106 K CA 0.396 56.700 56.287 0.027 0.000 1.008 106 K CB -1.200 31.320 32.500 0.033 0.000 0.917 106 K HN 0.485 nan 8.250 nan 0.000 0.478 107 L N 1.338 122.596 121.223 0.059 0.000 2.575 107 L HA 0.121 4.462 4.340 0.000 0.000 0.228 107 L C 2.958 179.880 176.870 0.087 0.000 1.075 107 L CA 0.730 55.639 54.840 0.114 0.000 0.867 107 L CB -0.136 41.942 42.059 0.032 0.000 1.097 107 L HN 0.850 nan 8.230 nan 0.000 0.485 108 A N 1.966 124.797 122.820 0.018 0.000 1.909 108 A HA -0.200 4.120 4.320 0.000 0.000 0.221 108 A C -0.063 177.479 177.584 -0.070 0.000 1.223 108 A CA 2.356 54.380 52.037 -0.021 0.000 0.658 108 A CB -1.987 16.996 19.000 -0.028 0.000 0.831 108 A HN 0.332 nan 8.150 nan 0.000 0.462 109 P HA -0.077 nan 4.420 nan 0.000 0.233 109 P C 0.403 177.458 177.300 -0.407 0.000 1.167 109 P CA 1.058 63.968 63.100 -0.318 0.000 0.770 109 P CB -0.250 31.191 31.700 -0.433 0.000 0.837 110 H N -1.769 117.289 119.070 -0.021 0.000 2.586 110 H HA 0.261 4.817 4.556 0.000 0.000 0.273 110 H C 1.711 177.025 175.328 -0.024 0.000 0.997 110 H CA -0.201 55.833 56.048 -0.023 0.000 1.177 110 H CB 0.246 29.990 29.762 -0.030 0.000 1.471 110 H HN 0.133 nan 8.280 nan 0.000 0.538 111 I N 1.038 121.639 120.570 0.052 0.000 2.286 111 I HA -0.195 3.975 4.170 0.000 0.000 0.245 111 I C 1.979 178.105 176.117 0.015 0.000 1.104 111 I CA 1.096 62.414 61.300 0.030 0.000 1.397 111 I CB 0.112 38.119 38.000 0.012 0.000 1.072 111 I HN 0.069 nan 8.210 nan 0.000 0.417 112 D N 0.680 121.083 120.400 0.004 0.000 2.144 112 D HA -0.163 4.477 4.640 0.000 0.000 0.199 112 D C 2.249 178.552 176.300 0.006 0.000 0.984 112 D CA 1.502 55.502 54.000 0.000 0.000 0.834 112 D CB -0.101 40.694 40.800 -0.008 0.000 0.955 112 D HN 0.380 nan 8.370 nan 0.000 0.465 113 A N 1.380 124.209 122.820 0.016 0.000 1.858 113 A HA -0.196 4.124 4.320 0.000 0.000 0.216 113 A C 2.332 179.924 177.584 0.014 0.000 1.190 113 A CA 1.474 53.523 52.037 0.021 0.000 0.617 113 A CB -0.667 18.359 19.000 0.043 0.000 0.827 113 A HN 0.117 nan 8.150 nan 0.000 0.443 114 M N -1.309 118.302 119.600 0.018 0.000 2.088 114 M HA -0.260 4.220 4.480 0.000 0.000 0.256 114 M C 2.425 178.723 176.300 -0.004 0.000 1.071 114 M CA 2.378 57.678 55.300 0.001 0.000 1.097 114 M CB -0.447 32.153 32.600 0.001 0.000 1.315 114 M HN 0.501 nan 8.290 nan 0.000 0.406 115 R N 0.313 120.813 120.500 -0.000 0.000 2.096 115 R HA -0.126 4.214 4.340 0.000 0.000 0.235 115 R C 2.169 178.467 176.300 -0.003 0.000 1.127 115 R CA 1.612 57.711 56.100 -0.002 0.000 0.968 115 R CB -0.229 30.070 30.300 -0.001 0.000 0.861 115 R HN 0.403 nan 8.270 nan 0.000 0.440 116 A N 0.905 123.724 122.820 -0.002 0.000 1.897 116 A HA -0.136 4.184 4.320 0.000 0.000 0.215 116 A C 1.719 179.300 177.584 -0.005 0.000 1.181 116 A CA 1.420 53.456 52.037 -0.002 0.000 0.620 116 A CB -0.499 18.501 19.000 -0.001 0.000 0.821 116 A HN 0.379 nan 8.150 nan 0.000 0.443 117 N N 0.426 119.122 118.700 -0.007 0.000 2.069 117 N HA -0.134 4.606 4.740 0.000 0.000 0.191 117 N C 1.610 177.111 175.510 -0.015 0.000 1.031 117 N CA 1.726 54.769 53.050 -0.012 0.000 0.852 117 N CB -0.516 37.961 38.487 -0.016 0.000 1.018 117 N HN 0.569 nan 8.380 nan 0.000 0.423 118 I N 0.994 121.555 120.570 -0.015 0.000 2.142 118 I HA -0.234 3.936 4.170 0.000 0.000 0.240 118 I C 2.285 178.394 176.117 -0.013 0.000 1.078 118 I CA 1.191 62.481 61.300 -0.017 0.000 1.343 118 I CB -0.352 37.638 38.000 -0.016 0.000 1.046 118 I HN 0.068 nan 8.210 nan 0.000 0.405 119 A N 0.611 123.426 122.820 -0.009 0.000 1.972 119 A HA -0.162 4.158 4.320 0.000 0.000 0.219 119 A C 2.494 180.074 177.584 -0.006 0.000 1.169 119 A CA 1.908 53.942 52.037 -0.005 0.000 0.635 119 A CB -0.782 18.217 19.000 -0.002 0.000 0.810 119 A HN 0.455 nan 8.150 nan 0.000 0.446 120 A N 0.088 122.904 122.820 -0.007 0.000 1.855 120 A HA -0.137 4.183 4.320 0.000 0.000 0.215 120 A C 1.767 179.346 177.584 -0.009 0.000 1.191 120 A CA 1.683 53.716 52.037 -0.007 0.000 0.613 120 A CB -0.608 18.387 19.000 -0.007 0.000 0.829 120 A HN 0.418 nan 8.150 nan 0.000 0.442 121 D N -0.020 120.372 120.400 -0.013 0.000 2.182 121 D HA -0.102 4.538 4.640 0.000 0.000 0.201 121 D C 1.535 177.825 176.300 -0.016 0.000 0.986 121 D CA 0.996 54.986 54.000 -0.017 0.000 0.847 121 D CB -0.177 40.609 40.800 -0.023 0.000 0.942 121 D HN 0.442 nan 8.370 nan 0.000 0.467 122 L N -0.096 121.118 121.223 -0.015 0.000 2.607 122 L HA 0.053 4.393 4.340 0.000 0.000 0.228 122 L C 0.076 176.942 176.870 -0.005 0.000 1.123 122 L CA -0.150 54.681 54.840 -0.015 0.000 0.890 122 L CB 0.101 42.149 42.059 -0.018 0.000 1.103 122 L HN -0.106 nan 8.230 nan 0.000 0.468 123 D N 1.351 121.749 120.400 -0.003 0.000 2.697 123 D HA -0.212 4.428 4.640 0.000 0.000 0.238 123 D C -0.639 175.663 176.300 0.004 0.000 1.152 123 D CA 0.744 54.745 54.000 0.001 0.000 0.666 123 D CB -0.888 39.914 40.800 0.004 0.000 1.037 123 D HN 0.163 nan 8.370 nan 0.000 0.423 124 L N 0.136 121.361 121.223 0.003 0.000 2.354 124 L HA 0.637 4.977 4.340 0.000 0.000 0.269 124 L C -1.800 175.073 176.870 0.005 0.000 1.005 124 L CA -2.005 52.839 54.840 0.006 0.000 0.819 124 L CB 2.003 44.066 42.059 0.006 0.000 1.311 124 L HN -0.079 nan 8.230 nan 0.000 0.423 125 P HA 0.097 nan 4.420 nan 0.000 0.271 125 P C 0.889 178.193 177.300 0.006 0.000 1.218 125 P CA -0.300 62.804 63.100 0.007 0.000 0.780 125 P CB 1.089 32.794 31.700 0.009 0.000 0.901 126 L N 1.428 122.654 121.223 0.004 0.000 2.137 126 L HA -0.255 4.085 4.340 0.000 0.000 0.213 126 L C 1.773 178.646 176.870 0.004 0.000 1.085 126 L CA 2.095 56.937 54.840 0.003 0.000 0.760 126 L CB -0.666 41.394 42.059 0.002 0.000 0.893 126 L HN 0.486 nan 8.230 nan 0.000 0.434 127 D N -0.961 119.443 120.400 0.006 0.000 2.363 127 D HA -0.157 4.483 4.640 0.000 0.000 0.220 127 D C 1.607 177.913 176.300 0.010 0.000 0.994 127 D CA 0.653 54.657 54.000 0.007 0.000 0.890 127 D CB -0.178 40.626 40.800 0.008 0.000 0.906 127 D HN 0.266 nan 8.370 nan 0.000 0.530 128 R N -0.114 120.393 120.500 0.012 0.000 2.427 128 R HA 0.322 4.662 4.340 0.000 0.000 0.262 128 R C -0.552 175.755 176.300 0.012 0.000 0.943 128 R CA -0.130 55.980 56.100 0.016 0.000 1.081 128 R CB 1.130 31.443 30.300 0.021 0.000 1.166 128 R HN 0.037 nan 8.270 nan 0.000 0.534 129 V N 0.705 120.624 119.914 0.007 0.000 2.686 129 V HA 0.312 4.432 4.120 0.000 0.000 0.306 129 V C -1.035 175.060 176.094 0.002 0.000 1.065 129 V CA -1.065 61.237 62.300 0.004 0.000 0.894 129 V CB 2.216 34.039 31.823 0.000 0.000 1.004 129 V HN 0.134 nan 8.190 nan 0.000 0.424 130 N N 2.226 120.927 118.700 0.002 0.000 2.277 130 N HA 0.787 5.527 4.740 0.000 0.000 0.286 130 N C -1.799 173.711 175.510 0.000 0.000 1.140 130 N CA -0.350 52.701 53.050 0.001 0.000 0.799 130 N CB 2.431 40.920 38.487 0.003 0.000 1.596 130 N HN 0.389 nan 8.380 nan 0.000 0.473 131 V N 2.401 122.315 119.914 -0.000 0.000 2.569 131 V HA 0.505 4.625 4.120 0.000 0.000 0.301 131 V C -0.557 175.536 176.094 -0.001 0.000 1.044 131 V CA -0.731 61.568 62.300 -0.002 0.000 0.874 131 V CB 1.584 33.406 31.823 -0.003 0.000 1.002 131 V HN 0.608 nan 8.190 nan 0.000 0.424 132 K N 2.636 123.035 120.400 -0.001 0.000 2.295 132 K HA 0.960 5.280 4.320 0.000 0.000 0.239 132 K C -0.665 175.934 176.600 -0.003 0.000 0.991 132 K CA -0.817 55.469 56.287 -0.001 0.000 0.845 132 K CB 2.699 35.199 32.500 0.001 0.000 1.197 132 K HN 0.785 nan 8.250 nan 0.000 0.441 133 A N 1.682 124.500 122.820 -0.004 0.000 2.455 133 A HA 0.619 4.939 4.320 0.000 0.000 0.300 133 A C -1.348 176.232 177.584 -0.007 0.000 1.040 133 A CA -0.819 51.214 52.037 -0.007 0.000 0.697 133 A CB 1.273 20.270 19.000 -0.006 0.000 1.265 133 A HN 0.447 nan 8.150 nan 0.000 0.407 134 K N 1.000 121.395 120.400 -0.009 0.000 2.469 134 K HA 0.622 4.942 4.320 0.000 0.000 0.254 134 K C 0.028 176.620 176.600 -0.014 0.000 0.939 134 K CA -0.341 55.940 56.287 -0.009 0.000 0.812 134 K CB 2.091 34.587 32.500 -0.006 0.000 1.301 134 K HN 0.966 nan 8.250 nan 0.000 0.433 135 T N -1.693 112.853 114.554 -0.014 0.000 2.810 135 T HA 0.222 4.572 4.350 0.000 0.000 0.277 135 T C 0.632 175.320 174.700 -0.021 0.000 0.973 135 T CA -0.179 61.911 62.100 -0.017 0.000 0.949 135 T CB 0.668 69.528 68.868 -0.013 0.000 1.075 135 T HN 0.419 nan 8.240 nan 0.000 0.537 136 N N 0.188 118.870 118.700 -0.028 0.000 2.251 136 N HA 0.119 4.859 4.740 0.000 0.000 0.217 136 N C -0.384 175.104 175.510 -0.037 0.000 1.124 136 N CA -0.100 52.925 53.050 -0.041 0.000 0.843 136 N CB -0.388 38.056 38.487 -0.072 0.000 1.024 136 N HN 0.639 nan 8.380 nan 0.000 0.501 137 E N 0.893 121.079 120.200 -0.023 0.000 2.360 137 E HA -0.287 4.063 4.350 0.000 0.000 0.238 137 E C -0.445 176.144 176.600 -0.019 0.000 1.186 137 E CA 0.465 56.855 56.400 -0.018 0.000 0.719 137 E CB -1.183 28.506 29.700 -0.017 0.000 1.236 137 E HN 0.482 nan 8.360 nan 0.000 0.386 138 K N -1.898 118.491 120.400 -0.018 0.000 3.193 138 K HA -0.230 4.090 4.320 0.000 0.000 0.294 138 K C 0.326 176.911 176.600 -0.025 0.000 1.185 138 K CA 1.134 57.412 56.287 -0.015 0.000 0.866 138 K CB -1.261 31.237 32.500 -0.004 0.000 1.227 138 K HN 0.303 nan 8.250 nan 0.000 0.467 139 L N 0.673 121.869 121.223 -0.045 0.000 2.307 139 L HA 0.424 4.764 4.340 0.000 0.000 0.282 139 L C 1.318 178.122 176.870 -0.111 0.000 1.051 139 L CA 0.662 55.465 54.840 -0.062 0.000 0.804 139 L CB 1.488 43.510 42.059 -0.062 0.000 1.197 139 L HN 0.374 nan 8.230 nan 0.000 0.431 140 G N 1.733 110.472 108.800 -0.101 0.000 2.749 140 G HA2 -0.374 3.586 3.960 0.000 0.000 0.242 140 G HA3 -0.374 3.586 3.960 0.000 0.000 0.242 140 G C 0.195 175.012 174.900 -0.139 0.000 1.364 140 G CA 0.594 45.598 45.100 -0.160 0.000 0.888 140 G HN 0.876 nan 8.290 nan 0.000 0.566 141 Y N -1.403 118.913 120.300 0.027 0.000 2.256 141 Y HA 0.090 4.640 4.550 -0.000 0.000 0.288 141 Y C 2.705 178.622 175.900 0.029 0.000 1.155 141 Y CA 1.756 59.873 58.100 0.028 0.000 1.203 141 Y CB -0.714 37.764 38.460 0.030 0.000 0.980 141 Y HN 0.384 nan 8.280 nan 0.000 0.530 142 L N 0.618 121.701 121.223 -0.233 0.000 2.056 142 L HA -0.067 4.273 4.340 0.000 0.000 0.207 142 L C 2.778 179.630 176.870 -0.030 0.000 1.078 142 L CA 1.351 56.153 54.840 -0.063 0.000 0.749 142 L CB -1.075 40.891 42.059 -0.154 0.000 0.901 142 L HN 0.490 nan 8.230 nan 0.000 0.433 143 G N -0.445 108.313 108.800 -0.069 0.000 2.484 143 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 143 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 143 G C 1.665 176.569 174.900 0.006 0.000 1.130 143 G CA 0.024 45.105 45.100 -0.032 0.000 0.784 143 G HN 0.286 nan 8.290 nan 0.000 0.543 144 R N -0.069 120.447 120.500 0.026 0.000 2.310 144 R HA 0.195 4.535 4.340 0.000 0.000 0.202 144 R C 1.525 177.871 176.300 0.075 0.000 0.933 144 R CA 0.406 56.537 56.100 0.052 0.000 1.054 144 R CB 0.180 30.518 30.300 0.064 0.000 0.985 144 R HN 0.306 nan 8.270 nan 0.000 0.489 145 G N 1.889 110.738 108.800 0.081 0.000 2.225 145 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 145 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 145 G C 0.306 175.280 174.900 0.124 0.000 1.060 145 G CA 0.401 45.563 45.100 0.103 0.000 0.833 145 G HN 0.447 nan 8.290 nan 0.000 0.498 146 E N -0.931 119.354 120.200 0.141 0.000 2.415 146 E HA 0.387 4.737 4.350 0.000 0.000 0.197 146 E C 1.540 178.223 176.600 0.138 0.000 1.007 146 E CA 0.594 57.077 56.400 0.138 0.000 0.890 146 E CB 0.548 30.339 29.700 0.152 0.000 0.891 146 E HN 0.716 nan 8.360 nan 0.000 0.496 147 G N 0.146 109.055 108.800 0.182 0.000 2.721 147 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 147 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 147 G C -1.515 173.462 174.900 0.129 0.000 1.383 147 G CA -0.730 44.460 45.100 0.151 0.000 0.788 147 G HN -0.022 nan 8.290 nan 0.000 0.500 148 I N 0.206 120.833 120.570 0.095 0.000 2.656 148 I HA 0.404 4.574 4.170 0.000 0.000 0.292 148 I C -0.717 175.422 176.117 0.036 0.000 1.144 148 I CA -0.624 60.703 61.300 0.046 0.000 1.038 148 I CB 2.652 40.648 38.000 -0.008 0.000 1.244 148 I HN 0.684 nan 8.210 nan 0.000 0.420 149 E N 4.685 124.895 120.200 0.016 0.000 2.221 149 E HA 0.833 5.183 4.350 0.000 0.000 0.268 149 E C -1.560 175.005 176.600 -0.058 0.000 0.933 149 E CA -0.638 55.739 56.400 -0.039 0.000 0.809 149 E CB 2.358 32.075 29.700 0.029 0.000 1.190 149 E HN 0.708 nan 8.360 nan 0.000 0.406 150 A N 3.176 125.929 122.820 -0.113 0.000 2.435 150 A HA 0.518 4.838 4.320 0.000 0.000 0.304 150 A C -1.263 176.300 177.584 -0.034 0.000 1.064 150 A CA -0.719 51.283 52.037 -0.058 0.000 0.727 150 A CB 1.695 20.667 19.000 -0.047 0.000 1.284 150 A HN 0.671 nan 8.150 nan 0.000 0.415 151 Q N -0.066 119.750 119.800 0.026 0.000 2.394 151 Q HA 0.744 5.084 4.340 0.000 0.000 0.273 151 Q C -0.736 175.294 176.000 0.050 0.000 1.089 151 Q CA -0.881 54.967 55.803 0.075 0.000 0.812 151 Q CB 2.571 31.368 28.738 0.098 0.000 1.353 151 Q HN 1.063 nan 8.270 nan 0.000 0.438 152 A N 0.844 123.700 122.820 0.059 0.000 2.539 152 A HA 0.918 5.238 4.320 0.000 0.000 0.296 152 A C -1.647 175.960 177.584 0.038 0.000 1.073 152 A CA -0.534 51.526 52.037 0.038 0.000 0.700 152 A CB 1.876 20.893 19.000 0.028 0.000 1.296 152 A HN 0.717 nan 8.150 nan 0.000 0.405 153 A N 0.303 123.138 122.820 0.025 0.000 2.393 153 A HA 0.908 5.228 4.320 0.000 0.000 0.306 153 A C -0.287 177.305 177.584 0.014 0.000 1.050 153 A CA 0.068 52.118 52.037 0.022 0.000 0.724 153 A CB 1.343 20.355 19.000 0.021 0.000 1.248 153 A HN 2.454 nan 8.150 nan 0.000 0.424 154 A N 1.392 124.218 122.820 0.010 0.000 2.386 154 A HA 0.737 5.057 4.320 0.000 0.000 0.311 154 A C -1.356 176.240 177.584 0.021 0.000 1.068 154 A CA -0.450 51.591 52.037 0.006 0.000 0.743 154 A CB 1.249 20.238 19.000 -0.018 0.000 1.258 154 A HN 1.527 nan 8.150 nan 0.000 0.429 155 L N 3.220 124.470 121.223 0.045 0.000 2.313 155 L HA 0.772 5.112 4.340 0.000 0.000 0.283 155 L C -0.191 176.737 176.870 0.098 0.000 1.013 155 L CA -0.308 54.589 54.840 0.095 0.000 0.816 155 L CB 1.690 43.832 42.059 0.138 0.000 1.236 155 L HN 0.958 nan 8.230 nan 0.000 0.419 156 V N 3.264 123.233 119.914 0.091 0.000 3.126 156 V HA 0.885 5.005 4.120 0.000 0.000 0.314 156 V C -1.331 174.792 176.094 0.049 0.000 1.138 156 V CA -0.773 61.568 62.300 0.068 0.000 1.034 156 V CB 1.937 33.762 31.823 0.003 0.000 1.075 156 V HN 0.640 nan 8.190 nan 0.000 0.442 157 V N 1.232 121.143 119.914 -0.006 0.000 2.888 157 V HA 0.649 4.769 4.120 0.000 0.000 0.309 157 V C 0.059 176.145 176.094 -0.014 0.000 1.114 157 V CA -0.662 61.507 62.300 -0.218 0.000 0.940 157 V CB 1.996 33.352 31.823 -0.780 0.000 1.021 157 V HN 1.282 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.448 120.500 -0.087 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.879 56.100 -0.368 0.000 0.921 158 R CB 0.000 30.028 30.300 -0.454 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535