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 3kxy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CAS 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 1.820 122.219 120.400 -0.002 0.000 2.539 2 D HA 0.326 4.966 4.640 -0.000 0.000 0.276 2 D C 0.663 176.961 176.300 -0.004 0.000 1.206 2 D CA -0.615 53.383 54.000 -0.002 0.000 1.081 2 D CB 0.754 41.553 40.800 -0.002 0.000 1.142 2 D HN 0.703 nan 8.370 nan 0.000 0.595 3 L N -0.760 120.461 121.223 -0.003 0.000 2.109 3 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 3 L C 2.205 179.069 176.870 -0.010 0.000 1.086 3 L CA 1.262 56.099 54.840 -0.005 0.000 0.760 3 L CB -0.343 41.715 42.059 -0.002 0.000 0.910 3 L HN 0.437 nan 8.230 nan 0.000 0.437 4 T N -1.095 113.454 114.554 -0.008 0.000 2.788 4 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 4 T C 1.996 176.687 174.700 -0.015 0.000 1.044 4 T CA 1.646 63.740 62.100 -0.011 0.000 1.139 4 T CB -0.057 68.807 68.868 -0.006 0.000 0.867 4 T HN 0.329 nan 8.240 nan 0.000 0.454 5 S N 0.861 116.554 115.700 -0.012 0.000 2.387 5 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 5 S C 2.040 176.630 174.600 -0.017 0.000 1.026 5 S CA 0.791 58.984 58.200 -0.012 0.000 0.972 5 S CB -0.086 63.109 63.200 -0.007 0.000 0.814 5 S HN 0.513 nan 8.310 nan 0.000 0.477 6 K N 0.788 121.178 120.400 -0.018 0.000 2.097 6 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 6 K C 1.999 178.574 176.600 -0.041 0.000 1.050 6 K CA 1.049 57.323 56.287 -0.022 0.000 0.938 6 K CB -0.314 32.176 32.500 -0.016 0.000 0.718 6 K HN 0.163 nan 8.250 nan 0.000 0.442 7 V N 2.270 122.154 119.914 -0.049 0.000 2.307 7 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 7 V C 1.767 177.806 176.094 -0.092 0.000 1.045 7 V CA 1.679 63.928 62.300 -0.086 0.000 1.024 7 V CB -0.533 31.246 31.823 -0.073 0.000 0.651 7 V HN 0.322 nan 8.190 nan 0.000 0.449 8 N N 0.296 118.964 118.700 -0.054 0.000 2.166 8 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 8 N C 1.956 177.446 175.510 -0.032 0.000 1.019 8 N CA 1.204 54.231 53.050 -0.039 0.000 0.856 8 N CB -0.481 37.993 38.487 -0.021 0.000 0.993 8 N HN 0.303 nan 8.380 nan 0.000 0.426 9 R N 0.926 121.407 120.500 -0.030 0.000 2.148 9 R HA 0.021 4.361 4.340 -0.000 0.000 0.227 9 R C 1.863 178.149 176.300 -0.024 0.000 1.103 9 R CA 0.597 56.685 56.100 -0.019 0.000 0.983 9 R CB -0.662 29.630 30.300 -0.014 0.000 0.874 9 R HN 0.234 nan 8.270 nan 0.000 0.451 10 L N -0.286 120.901 121.223 -0.059 0.000 2.068 10 L HA 0.098 4.438 4.340 -0.000 0.000 0.204 10 L C 1.718 178.536 176.870 -0.088 0.000 1.076 10 L CA 1.623 56.408 54.840 -0.091 0.000 0.753 10 L CB -0.442 41.508 42.059 -0.182 0.000 0.910 10 L HN 0.225 nan 8.230 nan 0.000 0.439 11 L N -0.245 120.905 121.223 -0.121 0.000 2.275 11 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 11 L C 2.586 179.505 176.870 0.081 0.000 1.119 11 L CA 0.856 55.671 54.840 -0.041 0.000 0.790 11 L CB -0.894 41.125 42.059 -0.066 0.000 0.919 11 L HN 0.398 nan 8.230 nan 0.000 0.443 12 A N -0.081 122.761 122.820 0.037 0.000 1.897 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 12 A C 2.286 179.901 177.584 0.053 0.000 1.181 12 A CA 1.439 53.499 52.037 0.039 0.000 0.620 12 A CB -0.348 18.662 19.000 0.017 0.000 0.821 12 A HN 0.425 nan 8.150 nan 0.000 0.443 13 E N -1.381 118.857 120.200 0.062 0.000 2.106 13 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 13 E C 1.699 178.371 176.600 0.120 0.000 0.984 13 E CA 1.139 57.583 56.400 0.073 0.000 0.806 13 E CB -0.225 29.517 29.700 0.069 0.000 0.750 13 E HN 0.573 nan 8.360 nan 0.000 0.458 14 F N 1.130 121.085 119.950 0.009 0.000 2.113 14 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 14 F C 2.070 177.907 175.800 0.061 0.000 1.103 14 F CA 1.507 59.543 58.000 0.059 0.000 1.248 14 F CB -0.638 38.404 39.000 0.068 0.000 0.999 14 F HN 0.073 nan 8.300 nan 0.000 0.475 15 A N 0.420 123.249 122.820 0.014 0.000 1.908 15 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 15 A C 2.501 180.011 177.584 -0.124 0.000 1.181 15 A CA 1.870 53.853 52.037 -0.089 0.000 0.627 15 A CB -1.862 17.146 19.000 0.013 0.000 0.818 15 A HN 0.523 nan 8.150 nan 0.000 0.445 16 G N -0.728 108.034 108.800 -0.063 0.000 2.422 16 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.218 16 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.218 16 G C 1.748 176.603 174.900 -0.076 0.000 1.146 16 G CA 0.858 45.927 45.100 -0.052 0.000 0.769 16 G HN 0.604 nan 8.290 nan 0.000 0.547 17 R N 0.220 120.658 120.500 -0.104 0.000 2.090 17 R HA 0.074 4.414 4.340 -0.000 0.000 0.228 17 R C 2.545 178.755 176.300 -0.151 0.000 1.110 17 R CA 1.339 57.379 56.100 -0.100 0.000 0.973 17 R CB -0.399 29.863 30.300 -0.065 0.000 0.869 17 R HN 0.647 nan 8.270 nan 0.000 0.440 18 I N -3.361 117.044 120.570 -0.275 0.000 3.603 18 I HA 0.343 4.513 4.170 -0.000 0.000 0.297 18 I C 0.788 176.812 176.117 -0.156 0.000 1.269 18 I CA 0.723 61.872 61.300 -0.252 0.000 1.361 18 I CB 0.562 38.303 38.000 -0.431 0.000 1.063 18 I HN 0.219 nan 8.210 nan 0.000 0.448 19 G N 2.023 110.744 108.800 -0.132 0.000 2.131 19 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.201 19 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.201 19 G C -0.185 174.670 174.900 -0.074 0.000 1.000 19 G CA -0.165 44.885 45.100 -0.083 0.000 0.680 19 G HN 0.330 nan 8.290 nan 0.000 0.514 20 L N -0.177 120.994 121.223 -0.087 0.000 2.325 20 L HA 0.379 4.719 4.340 -0.000 0.000 0.279 20 L C -0.603 176.244 176.870 -0.038 0.000 1.054 20 L CA -2.198 52.607 54.840 -0.059 0.000 0.804 20 L CB 1.552 43.577 42.059 -0.057 0.000 1.200 20 L HN -0.126 nan 8.230 nan 0.000 0.436 21 P HA -0.115 nan 4.420 nan 0.000 0.216 21 P C -0.148 177.147 177.300 -0.008 0.000 1.153 21 P CA 0.926 64.016 63.100 -0.016 0.000 0.858 21 P CB 0.249 31.941 31.700 -0.013 0.000 0.789 22 S N -3.027 112.671 115.700 -0.003 0.000 2.615 22 S HA 0.620 5.089 4.470 -0.000 0.000 0.268 22 S C -1.914 172.700 174.600 0.023 0.000 1.146 22 S CA -0.874 57.331 58.200 0.009 0.000 0.818 22 S CB 1.157 64.361 63.200 0.007 0.000 1.111 22 S HN -0.067 nan 8.310 nan 0.000 0.465 23 L N 1.563 122.807 121.223 0.035 0.000 2.588 23 L HA 0.823 5.163 4.340 -0.000 0.000 0.263 23 L C -1.120 175.769 176.870 0.032 0.000 0.935 23 L CA 0.521 55.392 54.840 0.052 0.000 0.891 23 L CB 1.809 43.933 42.059 0.109 0.000 1.318 23 L HN 1.398 nan 8.230 nan 0.000 0.409 24 S N 3.550 119.264 115.700 0.024 0.000 2.565 24 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 24 S C -1.112 173.494 174.600 0.011 0.000 1.153 24 S CA -1.061 57.144 58.200 0.009 0.000 0.835 24 S CB 1.111 64.315 63.200 0.006 0.000 1.122 24 S HN 0.576 nan 8.310 nan 0.000 0.462 25 L N 2.539 123.764 121.223 0.003 0.000 2.397 25 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 25 L C 0.632 177.507 176.870 0.008 0.000 1.148 25 L CA -0.710 54.134 54.840 0.007 0.000 0.825 25 L CB 0.160 42.220 42.059 0.002 0.000 1.117 25 L HN 0.864 nan 8.230 nan 0.000 0.456 26 D N 1.249 121.656 120.400 0.012 0.000 2.398 26 D HA -0.004 4.635 4.640 -0.000 0.000 0.264 26 D C 0.723 177.028 176.300 0.008 0.000 1.263 26 D CA -0.368 53.638 54.000 0.010 0.000 1.037 26 D CB 0.476 41.283 40.800 0.012 0.000 1.101 26 D HN 0.442 nan 8.370 nan 0.000 0.551 27 E N -0.723 119.481 120.200 0.007 0.000 2.160 27 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 27 E C 1.456 178.059 176.600 0.006 0.000 0.991 27 E CA 1.196 57.599 56.400 0.005 0.000 0.810 27 E CB -0.132 29.571 29.700 0.004 0.000 0.742 27 E HN 0.431 nan 8.360 nan 0.000 0.466 28 E N -0.557 119.647 120.200 0.008 0.000 2.502 28 E HA 0.082 4.431 4.350 -0.000 0.000 0.194 28 E C 0.933 177.539 176.600 0.010 0.000 1.062 28 E CA 0.673 57.078 56.400 0.008 0.000 0.867 28 E CB 0.241 29.947 29.700 0.010 0.000 0.888 28 E HN 0.320 nan 8.360 nan 0.000 0.510 29 G N 1.644 110.450 108.800 0.010 0.000 2.160 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 29 G C 0.198 175.108 174.900 0.017 0.000 1.022 29 G CA 0.596 45.703 45.100 0.011 0.000 0.741 29 G HN 0.158 nan 8.290 nan 0.000 0.508 30 M N -0.446 119.167 119.600 0.021 0.000 2.664 30 M HA 0.768 5.247 4.480 -0.000 0.000 0.314 30 M C 0.015 176.336 176.300 0.035 0.000 1.200 30 M CA -0.339 54.980 55.300 0.031 0.000 0.916 30 M CB 2.546 35.165 32.600 0.032 0.000 1.717 30 M HN 0.839 nan 8.290 nan 0.000 0.470 31 A N 1.033 123.883 122.820 0.049 0.000 2.540 31 A HA 0.750 5.070 4.320 -0.000 0.000 0.297 31 A C -1.291 176.340 177.584 0.077 0.000 1.056 31 A CA -0.605 51.466 52.037 0.056 0.000 0.700 31 A CB 1.648 20.683 19.000 0.057 0.000 1.280 31 A HN 0.666 nan 8.150 nan 0.000 0.398 32 S N 0.800 116.541 115.700 0.069 0.000 2.532 32 S HA 0.864 5.333 4.470 -0.000 0.000 0.301 32 S C -0.681 173.961 174.600 0.070 0.000 1.083 32 S CA -0.472 57.776 58.200 0.078 0.000 1.025 32 S CB 1.195 64.430 63.200 0.057 0.000 1.056 32 S HN 0.604 nan 8.310 nan 0.000 0.494 33 L N 1.966 123.243 121.223 0.090 0.000 2.376 33 L HA 0.667 5.007 4.340 -0.000 0.000 0.258 33 L C -1.555 175.302 176.870 -0.021 0.000 1.013 33 L CA -0.980 53.854 54.840 -0.010 0.000 0.822 33 L CB 1.830 43.875 42.059 -0.024 0.000 1.388 33 L HN 0.408 nan 8.230 nan 0.000 0.413 34 L N 1.619 122.733 121.223 -0.182 0.000 2.372 34 L HA 0.584 4.924 4.340 -0.000 0.000 0.274 34 L C -1.427 175.321 176.870 -0.205 0.000 0.988 34 L CA 0.077 54.874 54.840 -0.071 0.000 0.833 34 L CB 1.243 43.285 42.059 -0.029 0.000 1.236 34 L HN 0.195 nan 8.230 nan 0.000 0.410 35 F N 3.976 123.950 119.950 0.041 0.000 2.415 35 F HA 0.398 4.924 4.527 -0.000 0.000 0.348 35 F C 0.794 176.612 175.800 0.029 0.000 1.119 35 F CA -0.479 57.545 58.000 0.040 0.000 1.069 35 F CB 1.074 40.102 39.000 0.045 0.000 1.124 35 F HN 0.576 nan 8.300 nan 0.000 0.472 36 D N 1.502 121.997 120.400 0.158 0.000 2.983 36 D HA -0.266 4.373 4.640 -0.000 0.000 0.225 36 D C 0.446 176.786 176.300 0.068 0.000 1.174 36 D CA 1.387 55.447 54.000 0.101 0.000 0.831 36 D CB -1.164 39.702 40.800 0.110 0.000 1.104 36 D HN 0.906 nan 8.370 nan 0.000 0.421 37 E N -2.115 118.116 120.200 0.053 0.000 3.170 37 E HA -0.374 3.975 4.350 -0.000 0.000 0.284 37 E C 1.366 177.994 176.600 0.047 0.000 0.967 37 E CA 1.479 57.901 56.400 0.036 0.000 0.919 37 E CB -0.989 28.725 29.700 0.023 0.000 1.469 37 E HN 0.829 nan 8.360 nan 0.000 0.444 38 Q N -1.805 118.037 119.800 0.070 0.000 2.506 38 Q HA 0.205 4.544 4.340 -0.000 0.000 0.239 38 Q C 0.375 176.423 176.000 0.080 0.000 0.782 38 Q CA -0.064 55.777 55.803 0.064 0.000 0.972 38 Q CB 0.863 29.633 28.738 0.054 0.000 1.304 38 Q HN 0.057 nan 8.270 nan 0.000 0.534 39 V N 2.716 122.703 119.914 0.122 0.000 2.304 39 V HA 0.581 4.700 4.120 -0.000 0.000 0.269 39 V C 0.305 176.518 176.094 0.199 0.000 1.036 39 V CA -0.277 62.101 62.300 0.131 0.000 0.840 39 V CB 0.765 32.654 31.823 0.109 0.000 1.036 39 V HN 0.339 nan 8.190 nan 0.000 0.466 40 G N 3.825 112.706 108.800 0.135 0.000 2.415 40 G HA2 0.537 4.496 3.960 -0.000 0.000 0.269 40 G HA3 0.537 4.496 3.960 -0.000 0.000 0.269 40 G C -0.757 174.234 174.900 0.152 0.000 1.209 40 G CA -0.186 45.001 45.100 0.144 0.000 0.835 40 G HN 0.526 nan 8.290 nan 0.000 0.534 41 V N 1.146 121.186 119.914 0.209 0.000 2.789 41 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 41 V C -0.071 176.117 176.094 0.157 0.000 1.073 41 V CA -0.665 61.742 62.300 0.179 0.000 0.921 41 V CB 2.446 34.422 31.823 0.254 0.000 1.009 41 V HN 0.851 nan 8.190 nan 0.000 0.426 42 T N 4.992 119.616 114.554 0.118 0.000 2.876 42 T HA 0.689 5.038 4.350 -0.000 0.000 0.289 42 T C -0.754 174.015 174.700 0.116 0.000 1.014 42 T CA -0.440 61.725 62.100 0.109 0.000 0.986 42 T CB 1.415 70.335 68.868 0.087 0.000 1.021 42 T HN 0.380 nan 8.240 nan 0.000 0.458 43 L N 3.320 124.611 121.223 0.114 0.000 2.305 43 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 43 L C -0.871 176.047 176.870 0.080 0.000 1.013 43 L CA -0.778 54.131 54.840 0.115 0.000 0.819 43 L CB 1.198 43.336 42.059 0.132 0.000 1.227 43 L HN 0.369 nan 8.230 nan 0.000 0.417 44 L N 4.463 125.731 121.223 0.075 0.000 2.349 44 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 44 L C -0.747 176.149 176.870 0.043 0.000 0.996 44 L CA -0.587 54.284 54.840 0.052 0.000 0.825 44 L CB 2.157 44.245 42.059 0.049 0.000 1.243 44 L HN 0.409 nan 8.230 nan 0.000 0.412 45 L N 5.190 126.431 121.223 0.029 0.000 2.260 45 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 45 L C -0.919 175.961 176.870 0.016 0.000 1.057 45 L CA -0.038 54.815 54.840 0.021 0.000 0.811 45 L CB 0.946 43.011 42.059 0.009 0.000 1.184 45 L HN 0.395 nan 8.230 nan 0.000 0.429 46 L N 6.518 127.752 121.223 0.017 0.000 2.314 46 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 46 L C 1.358 178.234 176.870 0.010 0.000 1.068 46 L CA 0.382 55.229 54.840 0.012 0.000 0.894 46 L CB 0.657 42.723 42.059 0.012 0.000 1.275 46 L HN 0.835 nan 8.230 nan 0.000 0.432 47 A N 1.889 124.713 122.820 0.006 0.000 1.933 47 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 47 A C 1.993 179.580 177.584 0.004 0.000 1.175 47 A CA 1.562 53.602 52.037 0.005 0.000 0.628 47 A CB -0.130 18.872 19.000 0.003 0.000 0.814 47 A HN 0.704 nan 8.150 nan 0.000 0.444 48 E N -0.086 120.116 120.200 0.003 0.000 2.031 48 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 48 E C 1.884 178.486 176.600 0.004 0.000 0.994 48 E CA 1.111 57.512 56.400 0.002 0.000 0.800 48 E CB -0.227 29.473 29.700 -0.000 0.000 0.752 48 E HN 0.300 nan 8.360 nan 0.000 0.447 49 R N 0.696 121.200 120.500 0.005 0.000 2.310 49 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 49 R C -0.436 175.872 176.300 0.013 0.000 0.933 49 R CA 0.115 56.220 56.100 0.008 0.000 1.054 49 R CB -0.427 29.877 30.300 0.007 0.000 0.985 49 R HN 0.337 nan 8.270 nan 0.000 0.489 50 E N 1.373 121.580 120.200 0.012 0.000 2.291 50 E HA -0.253 4.097 4.350 -0.000 0.000 0.181 50 E C -0.509 176.104 176.600 0.021 0.000 1.480 50 E CA 0.684 57.092 56.400 0.014 0.000 0.674 50 E CB -1.101 28.606 29.700 0.013 0.000 1.108 50 E HN 0.491 nan 8.360 nan 0.000 0.357 51 R N -0.628 119.886 120.500 0.024 0.000 2.709 51 R HA 0.618 4.957 4.340 -0.000 0.000 0.270 51 R C -1.867 174.456 176.300 0.039 0.000 1.038 51 R CA -1.183 54.937 56.100 0.035 0.000 0.872 51 R CB 0.834 31.158 30.300 0.040 0.000 1.259 51 R HN 0.033 nan 8.270 nan 0.000 0.473 52 L N 1.801 123.057 121.223 0.055 0.000 2.317 52 L HA 0.578 4.917 4.340 -0.000 0.000 0.281 52 L C -1.357 175.564 176.870 0.085 0.000 1.024 52 L CA -0.902 53.979 54.840 0.069 0.000 0.810 52 L CB 1.701 43.812 42.059 0.087 0.000 1.240 52 L HN 0.695 nan 8.230 nan 0.000 0.427 53 L N 5.108 126.382 121.223 0.085 0.000 2.329 53 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 53 L C -1.510 175.426 176.870 0.111 0.000 1.014 53 L CA -0.236 54.660 54.840 0.094 0.000 0.814 53 L CB 1.605 43.708 42.059 0.074 0.000 1.257 53 L HN 0.533 nan 8.230 nan 0.000 0.424 54 L N 4.519 125.808 121.223 0.109 0.000 2.341 54 L HA 0.567 4.906 4.340 -0.000 0.000 0.278 54 L C -0.478 176.454 176.870 0.102 0.000 1.005 54 L CA -0.154 54.738 54.840 0.087 0.000 0.818 54 L CB 1.825 43.895 42.059 0.018 0.000 1.259 54 L HN 0.556 nan 8.230 nan 0.000 0.418 55 E N 2.389 122.642 120.200 0.089 0.000 2.220 55 E HA 0.693 5.043 4.350 -0.000 0.000 0.256 55 E C -0.996 175.585 176.600 -0.033 0.000 0.881 55 E CA -0.668 55.767 56.400 0.058 0.000 0.766 55 E CB 2.013 31.814 29.700 0.169 0.000 1.187 55 E HN 0.633 nan 8.360 nan 0.000 0.419 56 A N 3.372 126.103 122.820 -0.148 0.000 2.288 56 A HA 0.395 4.715 4.320 -0.000 0.000 0.320 56 A C -0.788 176.720 177.584 -0.127 0.000 1.217 56 A CA -0.862 51.109 52.037 -0.110 0.000 0.840 56 A CB 0.615 19.539 19.000 -0.127 0.000 1.179 56 A HN 0.512 nan 8.150 nan 0.000 0.504 57 D N 2.427 122.799 120.400 -0.047 0.000 2.339 57 D HA 0.339 4.978 4.640 -0.000 0.000 0.256 57 D C 1.136 177.433 176.300 -0.005 0.000 1.214 57 D CA -0.048 53.934 54.000 -0.029 0.000 0.877 57 D CB 1.367 42.171 40.800 0.005 0.000 1.111 57 D HN 0.145 nan 8.370 nan 0.000 0.478 58 V N 2.301 122.215 119.914 -0.000 0.000 2.326 58 V HA 0.081 4.200 4.120 -0.000 0.000 0.237 58 V C 0.744 176.868 176.094 0.049 0.000 1.044 58 V CA 0.603 62.930 62.300 0.045 0.000 1.035 58 V CB -0.013 31.861 31.823 0.085 0.000 0.675 58 V HN 0.331 nan 8.190 nan 0.000 0.470 59 V N -1.412 118.528 119.914 0.043 0.000 3.130 59 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 59 V C 0.084 176.211 176.094 0.054 0.000 1.158 59 V CA -0.303 62.016 62.300 0.032 0.000 1.029 59 V CB 1.479 33.303 31.823 0.002 0.000 1.057 59 V HN 0.395 nan 8.190 nan 0.000 0.436 60 G N 0.042 108.873 108.800 0.052 0.000 2.451 60 G HA2 0.498 4.458 3.960 -0.000 0.000 0.303 60 G HA3 0.498 4.458 3.960 -0.000 0.000 0.303 60 G C 0.614 175.572 174.900 0.097 0.000 1.166 60 G CA -0.452 44.700 45.100 0.087 0.000 0.884 60 G HN 0.527 nan 8.290 nan 0.000 0.514 61 I N 0.726 121.399 120.570 0.171 0.000 2.315 61 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 61 I C 2.399 178.564 176.117 0.079 0.000 1.117 61 I CA 1.323 62.717 61.300 0.157 0.000 1.404 61 I CB -0.430 37.733 38.000 0.271 0.000 1.071 61 I HN 0.714 nan 8.210 nan 0.000 0.419 62 D N 0.045 120.489 120.400 0.073 0.000 2.350 62 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 62 D C 1.737 178.050 176.300 0.022 0.000 0.968 62 D CA 0.779 54.806 54.000 0.045 0.000 0.894 62 D CB -0.114 40.712 40.800 0.043 0.000 0.909 62 D HN 0.250 nan 8.370 nan 0.000 0.520 63 V N 0.560 120.483 119.914 0.014 0.000 3.565 63 V HA 0.096 4.216 4.120 -0.000 0.000 0.260 63 V C 1.426 177.504 176.094 -0.026 0.000 1.231 63 V CA 0.122 62.418 62.300 -0.006 0.000 1.100 63 V CB -0.030 31.790 31.823 -0.006 0.000 0.807 63 V HN 0.104 nan 8.190 nan 0.000 0.454 64 L N -0.070 121.131 121.223 -0.037 0.000 2.456 64 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 64 L C 1.067 177.902 176.870 -0.058 0.000 1.162 64 L CA 0.253 55.045 54.840 -0.079 0.000 0.808 64 L CB 0.224 42.192 42.059 -0.151 0.000 1.136 64 L HN 0.231 nan 8.230 nan 0.000 0.466 65 G N -0.423 108.333 108.800 -0.074 0.000 2.857 65 G HA2 0.378 4.338 3.960 -0.000 0.000 0.217 65 G HA3 0.378 4.338 3.960 -0.000 0.000 0.217 65 G C -0.823 174.054 174.900 -0.039 0.000 1.357 65 G CA -0.457 44.615 45.100 -0.046 0.000 1.033 65 G HN 0.471 nan 8.290 nan 0.000 0.571 66 E N -0.174 120.013 120.200 -0.022 0.000 2.216 66 E HA 0.464 4.814 4.350 -0.000 0.000 0.279 66 E C 0.704 177.298 176.600 -0.010 0.000 0.997 66 E CA 0.424 56.822 56.400 -0.003 0.000 0.817 66 E CB 1.300 31.002 29.700 0.003 0.000 1.096 66 E HN 1.057 nan 8.360 nan 0.000 0.393 67 G N 2.550 111.356 108.800 0.011 0.000 2.194 67 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.236 67 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.236 67 G C 0.947 175.831 174.900 -0.026 0.000 0.987 67 G CA 0.378 45.483 45.100 0.007 0.000 0.635 67 G HN 0.628 nan 8.290 nan 0.000 0.520 68 I N -2.636 117.873 120.570 -0.102 0.000 2.493 68 I HA 0.194 4.363 4.170 -0.000 0.000 0.254 68 I C 2.258 178.212 176.117 -0.272 0.000 1.160 68 I CA 1.146 62.316 61.300 -0.216 0.000 1.445 68 I CB -0.415 37.389 38.000 -0.328 0.000 1.086 68 I HN 0.010 nan 8.210 nan 0.000 0.433 69 F N 1.824 121.679 119.950 -0.158 0.000 2.216 69 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 69 F C 2.806 178.541 175.800 -0.109 0.000 1.085 69 F CA 1.793 59.695 58.000 -0.163 0.000 1.326 69 F CB -0.574 38.324 39.000 -0.170 0.000 1.027 69 F HN 0.060 nan 8.300 nan 0.000 0.497 70 R N 0.591 121.146 120.500 0.092 0.000 2.073 70 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 70 R C 2.026 178.345 176.300 0.032 0.000 1.134 70 R CA 1.805 57.938 56.100 0.056 0.000 0.952 70 R CB -0.380 29.945 30.300 0.042 0.000 0.850 70 R HN 0.329 nan 8.270 nan 0.000 0.433 71 Q N 0.339 120.132 119.800 -0.012 0.000 2.124 71 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 71 Q C 2.280 178.250 176.000 -0.049 0.000 0.977 71 Q CA 1.503 57.299 55.803 -0.011 0.000 0.850 71 Q CB -0.052 28.662 28.738 -0.040 0.000 0.901 71 Q HN 0.412 nan 8.270 nan 0.000 0.429 72 L N 0.007 121.117 121.223 -0.188 0.000 2.056 72 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 72 L C 2.529 179.441 176.870 0.070 0.000 1.078 72 L CA 0.859 55.527 54.840 -0.286 0.000 0.749 72 L CB -0.658 41.121 42.059 -0.468 0.000 0.901 72 L HN 0.208 nan 8.230 nan 0.000 0.433 73 A N -0.311 122.563 122.820 0.090 0.000 1.902 73 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 73 A C 2.520 180.188 177.584 0.140 0.000 1.181 73 A CA 2.103 54.216 52.037 0.126 0.000 0.623 73 A CB -0.574 18.478 19.000 0.088 0.000 0.818 73 A HN 0.384 nan 8.150 nan 0.000 0.443 74 S N -1.095 114.686 115.700 0.136 0.000 2.368 74 S HA -0.141 4.328 4.470 -0.000 0.000 0.225 74 S C 1.658 176.400 174.600 0.236 0.000 1.030 74 S CA 1.421 59.715 58.200 0.155 0.000 0.999 74 S CB -0.545 62.750 63.200 0.158 0.000 0.844 74 S HN 0.648 nan 8.310 nan 0.000 0.459 75 F N 3.382 123.425 119.950 0.154 0.000 2.126 75 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 75 F C 1.751 177.735 175.800 0.308 0.000 1.096 75 F CA 1.292 59.441 58.000 0.248 0.000 1.255 75 F CB -0.418 38.705 39.000 0.205 0.000 0.997 75 F HN 0.110 nan 8.300 nan 0.000 0.479 76 N N 0.539 119.479 118.700 0.401 0.000 2.453 76 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 76 N C 1.860 177.489 175.510 0.198 0.000 1.041 76 N CA 0.849 54.089 53.050 0.316 0.000 0.900 76 N CB -0.532 38.117 38.487 0.269 0.000 0.961 76 N HN 0.425 nan 8.380 nan 0.000 0.443 77 R N 0.175 120.726 120.500 0.086 0.000 2.115 77 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 77 R C 0.228 176.501 176.300 -0.045 0.000 1.111 77 R CA 1.136 57.212 56.100 -0.041 0.000 0.976 77 R CB 0.064 30.221 30.300 -0.238 0.000 0.870 77 R HN 0.333 nan 8.270 nan 0.000 0.445 78 H N -1.012 118.148 119.070 0.150 0.000 2.490 78 H HA 0.003 4.558 4.556 -0.000 0.000 0.285 78 H C 0.436 175.550 175.328 -0.356 0.000 1.127 78 H CA -0.198 55.779 56.048 -0.118 0.000 0.993 78 H CB -0.326 29.338 29.762 -0.162 0.000 1.653 78 H HN 0.482 nan 8.280 nan 0.000 0.557 79 W N 2.030 123.196 121.300 -0.223 0.000 2.350 79 W HA -0.202 4.458 4.660 -0.000 0.000 0.289 79 W C 2.117 178.593 176.519 -0.073 0.000 1.215 79 W CA 1.501 58.745 57.345 -0.168 0.000 1.236 79 W CB -0.630 28.862 29.460 0.053 0.000 1.130 79 W HN 0.276 nan 8.180 nan 0.000 0.541 80 H N 0.870 119.175 119.070 -1.276 0.000 2.426 80 H HA -0.074 4.482 4.556 -0.001 0.000 0.298 80 H C 1.669 176.673 175.328 -0.538 0.000 1.107 80 H CA 1.775 57.096 56.048 -1.212 0.000 1.298 80 H CB -0.994 28.051 29.762 -1.195 0.000 1.377 80 H HN 0.296 nan 8.280 nan 0.000 0.519 81 R N -0.201 119.785 120.500 -0.856 0.000 2.193 81 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 81 R C 0.923 176.770 176.300 -0.755 0.000 1.110 81 R CA 1.615 57.287 56.100 -0.713 0.000 0.988 81 R CB -0.033 29.784 30.300 -0.806 0.000 0.871 81 R HN 0.351 nan 8.270 nan 0.000 0.458 82 F N -1.075 118.753 119.950 -0.204 0.000 2.817 82 F HA 0.207 4.734 4.527 -0.001 0.000 0.333 82 F C -0.007 175.745 175.800 -0.079 0.000 1.085 82 F CA -0.578 57.375 58.000 -0.079 0.000 1.170 82 F CB 0.718 39.751 39.000 0.054 0.000 1.066 82 F HN -0.174 nan 8.300 nan 0.000 0.564 83 D N 1.660 122.090 120.400 0.049 0.000 2.911 83 D HA -0.178 4.462 4.640 -0.000 0.000 0.227 83 D C -0.576 175.852 176.300 0.214 0.000 1.164 83 D CA 0.905 54.963 54.000 0.097 0.000 0.782 83 D CB -1.301 39.528 40.800 0.048 0.000 1.094 83 D HN 0.224 nan 8.370 nan 0.000 0.425 84 L N 0.227 121.626 121.223 0.293 0.000 2.436 84 L HA 0.535 4.874 4.340 -0.000 0.000 0.268 84 L C 0.170 177.304 176.870 0.439 0.000 0.974 84 L CA -1.085 53.894 54.840 0.232 0.000 0.826 84 L CB 2.134 44.185 42.059 -0.013 0.000 1.291 84 L HN 0.086 nan 8.230 nan 0.000 0.406 85 H N 0.157 119.380 119.070 0.255 0.000 2.747 85 H HA 0.665 5.221 4.556 -0.000 0.000 0.371 85 H C -1.440 173.943 175.328 0.092 0.000 1.161 85 H CA -0.813 55.410 56.048 0.291 0.000 1.167 85 H CB 1.430 31.324 29.762 0.220 0.000 1.732 85 H HN 0.219 nan 8.280 nan 0.000 0.544 86 F N 0.898 120.976 119.950 0.213 0.000 2.371 86 F HA 0.620 5.147 4.527 -0.001 0.000 0.329 86 F C 1.164 177.119 175.800 0.258 0.000 1.107 86 F CA 0.914 58.923 58.000 0.015 0.000 1.137 86 F CB 1.771 40.705 39.000 -0.110 0.000 1.214 86 F HN 0.923 nan 8.300 nan 0.000 0.536 87 G N 0.799 109.871 108.800 0.453 0.000 2.827 87 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 87 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 87 G C -2.409 172.797 174.900 0.510 0.000 1.362 87 G CA -0.604 44.846 45.100 0.583 0.000 0.809 87 G HN 0.428 nan 8.290 nan 0.000 0.522 88 F N 0.445 120.566 119.950 0.285 0.000 2.604 88 F HA 0.541 5.067 4.527 -0.001 0.000 0.316 88 F C -1.880 174.017 175.800 0.162 0.000 1.136 88 F CA -1.076 57.059 58.000 0.225 0.000 0.989 88 F CB 2.565 41.728 39.000 0.271 0.000 1.258 88 F HN 0.384 nan 8.300 nan 0.000 0.451 89 D N 4.364 124.344 120.400 -0.701 0.000 2.412 89 D HA 0.177 4.816 4.640 -0.000 0.000 0.224 89 D C 0.808 176.539 176.300 -0.949 0.000 1.093 89 D CA 0.070 53.732 54.000 -0.564 0.000 0.850 89 D CB 1.515 42.148 40.800 -0.280 0.000 1.046 89 D HN 0.710 nan 8.370 nan 0.000 0.507 90 E N 3.168 123.035 120.200 -0.556 0.000 2.110 90 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 90 E C 1.661 178.174 176.600 -0.146 0.000 0.988 90 E CA 1.248 57.500 56.400 -0.247 0.000 0.804 90 E CB 0.020 29.735 29.700 0.025 0.000 0.745 90 E HN 0.622 nan 8.360 nan 0.000 0.458 91 L N -0.331 120.812 121.223 -0.134 0.000 2.072 91 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 91 L C 2.350 179.181 176.870 -0.065 0.000 1.079 91 L CA 1.653 56.453 54.840 -0.067 0.000 0.752 91 L CB -0.607 41.423 42.059 -0.048 0.000 0.906 91 L HN 0.294 nan 8.230 nan 0.000 0.436 92 T N -3.376 111.112 114.554 -0.110 0.000 3.086 92 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 92 T C 1.269 175.926 174.700 -0.072 0.000 1.074 92 T CA 0.289 62.345 62.100 -0.073 0.000 0.988 92 T CB 0.099 68.929 68.868 -0.064 0.000 0.988 92 T HN 0.400 nan 8.240 nan 0.000 0.530 93 G N 1.924 110.639 108.800 -0.141 0.000 2.386 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.295 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.295 93 G C -0.359 174.605 174.900 0.107 0.000 0.979 93 G CA 0.132 45.239 45.100 0.012 0.000 1.193 93 G HN 0.671 nan 8.290 nan 0.000 0.508 94 K N -0.100 120.255 120.400 -0.076 0.000 2.565 94 K HA 0.439 4.759 4.320 -0.000 0.000 0.249 94 K C 0.311 177.010 176.600 0.164 0.000 0.958 94 K CA -1.036 55.304 56.287 0.088 0.000 0.806 94 K CB 2.649 35.158 32.500 0.014 0.000 1.194 94 K HN 0.075 nan 8.250 nan 0.000 0.434 95 V N 3.139 123.240 119.914 0.311 0.000 2.901 95 V HA -0.042 4.078 4.120 -0.000 0.000 0.307 95 V C 0.127 176.278 176.094 0.094 0.000 1.084 95 V CA 0.412 62.874 62.300 0.271 0.000 1.184 95 V CB 0.660 32.526 31.823 0.072 0.000 0.941 95 V HN 0.736 nan 8.190 nan 0.000 0.493 96 Q N 3.139 122.955 119.800 0.027 0.000 2.416 96 Q HA 0.640 4.980 4.340 -0.000 0.000 0.281 96 Q C -1.417 174.217 176.000 -0.609 0.000 1.067 96 Q CA -0.839 54.793 55.803 -0.285 0.000 0.809 96 Q CB 2.881 31.379 28.738 -0.399 0.000 1.418 96 Q HN 0.541 nan 8.270 nan 0.000 0.411 97 L N 1.619 122.393 121.223 -0.749 0.000 2.331 97 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 97 L C -1.348 174.970 176.870 -0.920 0.000 1.022 97 L CA -0.810 53.492 54.840 -0.897 0.000 0.812 97 L CB 0.958 42.624 42.059 -0.656 0.000 1.257 97 L HN 0.596 nan 8.230 nan 0.000 0.435 98 Y N 0.934 120.986 120.300 -0.414 0.000 2.499 98 Y HA 0.761 5.310 4.550 -0.000 0.000 0.347 98 Y C 0.055 175.863 175.900 -0.153 0.000 0.987 98 Y CA -0.852 57.070 58.100 -0.296 0.000 1.044 98 Y CB 2.132 40.328 38.460 -0.440 0.000 1.245 98 Y HN 0.527 nan 8.280 nan 0.000 0.461 99 A N 2.135 125.016 122.820 0.101 0.000 2.475 99 A HA 0.809 5.129 4.320 -0.000 0.000 0.301 99 A C -1.421 176.228 177.584 0.109 0.000 1.059 99 A CA -0.867 51.221 52.037 0.084 0.000 0.710 99 A CB 1.778 20.781 19.000 0.005 0.000 1.288 99 A HN 0.755 nan 8.150 nan 0.000 0.408 100 Q N 0.448 120.316 119.800 0.113 0.000 2.375 100 Q HA 0.694 5.034 4.340 -0.000 0.000 0.271 100 Q C -1.462 174.589 176.000 0.085 0.000 1.074 100 Q CA -0.476 55.390 55.803 0.104 0.000 0.808 100 Q CB 2.799 31.609 28.738 0.120 0.000 1.327 100 Q HN 0.663 nan 8.270 nan 0.000 0.441 101 I N 2.992 123.611 120.570 0.082 0.000 2.468 101 I HA 0.288 4.457 4.170 -0.000 0.000 0.284 101 I C -0.591 175.565 176.117 0.065 0.000 1.038 101 I CA -0.604 60.742 61.300 0.076 0.000 1.083 101 I CB 1.285 39.344 38.000 0.099 0.000 1.223 101 I HN 0.386 nan 8.210 nan 0.000 0.443 102 L N 4.474 125.730 121.223 0.055 0.000 2.439 102 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 102 L C 1.749 178.642 176.870 0.038 0.000 1.179 102 L CA -0.048 54.819 54.840 0.044 0.000 0.828 102 L CB 0.956 43.039 42.059 0.039 0.000 1.106 102 L HN 0.777 nan 8.230 nan 0.000 0.467 103 A N 2.844 125.681 122.820 0.029 0.000 1.986 103 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 103 A C 2.304 179.901 177.584 0.022 0.000 1.171 103 A CA 2.034 54.085 52.037 0.022 0.000 0.640 103 A CB -0.600 18.409 19.000 0.016 0.000 0.811 103 A HN 0.942 nan 8.150 nan 0.000 0.451 104 A N -1.689 121.145 122.820 0.022 0.000 2.015 104 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 104 A C 1.977 179.575 177.584 0.024 0.000 1.163 104 A CA 1.800 53.849 52.037 0.020 0.000 0.646 104 A CB -0.239 18.772 19.000 0.019 0.000 0.806 104 A HN 0.497 nan 8.150 nan 0.000 0.448 105 Q N -1.472 118.346 119.800 0.030 0.000 2.282 105 Q HA 0.281 4.621 4.340 -0.000 0.000 0.206 105 Q C -0.006 176.020 176.000 0.044 0.000 0.878 105 Q CA -0.149 55.675 55.803 0.035 0.000 0.944 105 Q CB 0.188 28.948 28.738 0.036 0.000 1.100 105 Q HN 0.459 nan 8.270 nan 0.000 0.509 106 L N 2.303 123.551 121.223 0.042 0.000 2.623 106 L HA 0.188 4.528 4.340 -0.000 0.000 0.281 106 L C -0.172 176.723 176.870 0.041 0.000 1.150 106 L CA 0.562 55.432 54.840 0.049 0.000 0.965 106 L CB -0.483 41.594 42.059 0.031 0.000 1.303 106 L HN 0.175 nan 8.230 nan 0.000 0.467 107 T N 0.660 115.252 114.554 0.062 0.000 2.864 107 T HA 0.330 4.680 4.350 -0.000 0.000 0.289 107 T C 0.730 175.485 174.700 0.093 0.000 1.082 107 T CA -0.690 61.445 62.100 0.058 0.000 1.009 107 T CB 0.962 69.862 68.868 0.054 0.000 1.234 107 T HN 0.323 nan 8.240 nan 0.000 0.526 108 L N 0.650 121.926 121.223 0.088 0.000 2.046 108 L HA 0.079 4.418 4.340 -0.000 0.000 0.208 108 L C 2.564 179.543 176.870 0.183 0.000 1.077 108 L CA 2.171 57.095 54.840 0.140 0.000 0.747 108 L CB -0.899 41.236 42.059 0.128 0.000 0.896 108 L HN 0.968 nan 8.230 nan 0.000 0.432 109 E N -1.413 118.863 120.200 0.126 0.000 2.072 109 E HA -0.270 4.079 4.350 -0.000 0.000 0.191 109 E C 2.337 178.994 176.600 0.095 0.000 0.985 109 E CA 1.426 57.890 56.400 0.107 0.000 0.801 109 E CB -0.319 29.425 29.700 0.074 0.000 0.750 109 E HN 0.669 nan 8.360 nan 0.000 0.452 110 C N 0.117 119.473 119.300 0.095 0.000 2.440 110 C HA -0.099 4.361 4.460 -0.000 0.000 0.278 110 C C 2.444 177.484 174.990 0.082 0.000 1.295 110 C CA 0.739 59.803 59.018 0.075 0.000 1.738 110 C CB -1.444 26.339 27.740 0.072 0.000 1.987 110 C HN 0.654 nan 8.230 nan 0.000 0.492 111 F N 1.941 121.874 119.950 -0.027 0.000 2.075 111 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 111 F C 2.319 178.066 175.800 -0.088 0.000 1.113 111 F CA 2.305 60.259 58.000 -0.076 0.000 1.218 111 F CB -0.702 38.221 39.000 -0.129 0.000 0.984 111 F HN 0.290 nan 8.300 nan 0.000 0.472 112 E N 0.280 120.444 120.200 -0.059 0.000 2.110 112 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 112 E C 2.321 178.850 176.600 -0.118 0.000 0.988 112 E CA 0.966 57.307 56.400 -0.099 0.000 0.804 112 E CB -0.419 29.399 29.700 0.197 0.000 0.745 112 E HN 0.535 nan 8.360 nan 0.000 0.458 113 A N 0.876 123.659 122.820 -0.061 0.000 1.898 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 113 A C 2.365 179.896 177.584 -0.088 0.000 1.181 113 A CA 1.660 53.671 52.037 -0.044 0.000 0.620 113 A CB -0.693 18.303 19.000 -0.006 0.000 0.819 113 A HN 0.153 nan 8.150 nan 0.000 0.442 114 T N 0.069 114.541 114.554 -0.137 0.000 2.821 114 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 114 T C 1.814 176.384 174.700 -0.217 0.000 1.046 114 T CA 1.472 63.484 62.100 -0.145 0.000 1.139 114 T CB -0.291 68.498 68.868 -0.132 0.000 0.871 114 T HN 0.300 nan 8.240 nan 0.000 0.454 115 L N 1.384 122.379 121.223 -0.380 0.000 2.072 115 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 115 L C 2.558 179.269 176.870 -0.265 0.000 1.079 115 L CA 1.642 56.238 54.840 -0.406 0.000 0.752 115 L CB -0.968 40.702 42.059 -0.649 0.000 0.906 115 L HN 0.200 nan 8.230 nan 0.000 0.436 116 A N -0.533 122.178 122.820 -0.183 0.000 1.969 116 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 116 A C 2.168 179.715 177.584 -0.061 0.000 1.169 116 A CA 1.716 53.690 52.037 -0.106 0.000 0.635 116 A CB -0.945 18.030 19.000 -0.042 0.000 0.810 116 A HN 0.627 nan 8.150 nan 0.000 0.445 117 N N -0.608 118.071 118.700 -0.034 0.000 2.216 117 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 117 N C 1.538 177.121 175.510 0.122 0.000 1.017 117 N CA 1.184 54.274 53.050 0.067 0.000 0.861 117 N CB -0.245 38.280 38.487 0.063 0.000 0.986 117 N HN 0.294 nan 8.380 nan 0.000 0.428 118 L N 0.482 121.692 121.223 -0.021 0.000 2.056 118 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 118 L C 1.768 178.621 176.870 -0.029 0.000 1.078 118 L CA 1.477 56.288 54.840 -0.050 0.000 0.749 118 L CB -0.573 41.406 42.059 -0.134 0.000 0.901 118 L HN 0.279 nan 8.230 nan 0.000 0.433 119 L N -0.854 120.303 121.223 -0.109 0.000 2.093 119 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 119 L C 2.199 179.053 176.870 -0.027 0.000 1.085 119 L CA 0.980 55.741 54.840 -0.133 0.000 0.755 119 L CB -0.787 41.104 42.059 -0.280 0.000 0.904 119 L HN 0.252 nan 8.230 nan 0.000 0.435 120 D N -0.620 119.781 120.400 0.002 0.000 2.123 120 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 120 D C 2.069 178.357 176.300 -0.020 0.000 0.992 120 D CA 1.495 55.483 54.000 -0.020 0.000 0.833 120 D CB -0.110 40.658 40.800 -0.053 0.000 0.954 120 D HN 0.402 nan 8.370 nan 0.000 0.455 121 H N 0.192 119.286 119.070 0.041 0.000 2.343 121 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 121 H C 2.033 177.542 175.328 0.300 0.000 1.068 121 H CA 1.313 57.450 56.048 0.149 0.000 1.359 121 H CB -0.308 29.544 29.762 0.150 0.000 1.402 121 H HN 0.087 nan 8.280 nan 0.000 0.515 122 A N 1.113 124.102 122.820 0.281 0.000 1.917 122 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 122 A C 2.069 179.763 177.584 0.184 0.000 1.182 122 A CA 2.163 54.320 52.037 0.201 0.000 0.633 122 A CB -0.462 18.565 19.000 0.046 0.000 0.819 122 A HN 0.542 nan 8.150 nan 0.000 0.448 123 E N -1.679 118.590 120.200 0.115 0.000 2.150 123 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 123 E C 1.729 178.365 176.600 0.059 0.000 0.985 123 E CA 1.088 57.529 56.400 0.068 0.000 0.814 123 E CB -0.240 29.481 29.700 0.036 0.000 0.752 123 E HN 0.741 nan 8.360 nan 0.000 0.466 124 F N 0.036 119.932 119.950 -0.090 0.000 2.102 124 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 124 F C 1.478 177.143 175.800 -0.225 0.000 1.105 124 F CA 1.469 59.332 58.000 -0.228 0.000 1.239 124 F CB -0.348 38.404 39.000 -0.414 0.000 0.991 124 F HN -0.005 nan 8.300 nan 0.000 0.474 125 W N 0.732 121.985 121.300 -0.078 0.000 2.465 125 W HA -0.060 4.600 4.660 -0.000 0.000 0.268 125 W C 2.562 178.968 176.519 -0.188 0.000 1.242 125 W CA 1.006 58.244 57.345 -0.178 0.000 1.248 125 W CB -0.577 28.915 29.460 0.054 0.000 1.118 125 W HN 0.136 nan 8.180 nan 0.000 0.587 126 Q N 0.507 120.346 119.800 0.064 0.000 2.224 126 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 126 Q C 1.975 177.937 176.000 -0.064 0.000 0.970 126 Q CA 1.190 57.001 55.803 0.014 0.000 0.865 126 Q CB 0.059 28.812 28.738 0.025 0.000 0.922 126 Q HN 0.341 nan 8.270 nan 0.000 0.445 127 R N -0.774 119.632 120.500 -0.157 0.000 2.175 127 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 127 R C 2.071 178.229 176.300 -0.236 0.000 1.018 127 R CA 0.237 56.227 56.100 -0.183 0.000 1.029 127 R CB 0.013 30.191 30.300 -0.203 0.000 0.959 127 R HN 0.167 nan 8.270 nan 0.000 0.480 128 L N 1.127 122.129 121.223 -0.367 0.000 2.068 128 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 128 L C 1.880 178.650 176.870 -0.166 0.000 1.076 128 L CA 1.564 56.186 54.840 -0.364 0.000 0.753 128 L CB -0.372 41.285 42.059 -0.670 0.000 0.910 128 L HN 0.063 nan 8.230 nan 0.000 0.439 129 L N -0.335 120.837 121.223 -0.085 0.000 2.017 129 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 129 L C -0.945 175.877 176.870 -0.081 0.000 1.073 129 L CA 0.074 54.878 54.840 -0.061 0.000 0.745 129 L CB -2.012 40.010 42.059 -0.061 0.000 0.894 129 L HN 0.249 nan 8.230 nan 0.000 0.432 130 P HA -0.157 nan 4.420 nan 0.000 0.269 130 P C 0.320 177.585 177.300 -0.059 0.000 1.205 130 P CA 0.564 63.627 63.100 -0.061 0.000 0.780 130 P CB 0.553 32.221 31.700 -0.054 0.000 0.858 131 C N 1.029 120.301 119.300 -0.047 0.000 3.188 131 C HA 0.509 4.968 4.460 -0.000 0.000 0.315 131 C C 0.975 175.945 174.990 -0.033 0.000 1.285 131 C CA 0.501 59.495 59.018 -0.040 0.000 1.729 131 C CB -1.127 26.591 27.740 -0.036 0.000 2.257 131 C HN 0.600 nan 8.230 nan 0.000 0.645 132 A N 1.505 124.307 122.820 -0.030 0.000 2.774 132 A HA 0.712 5.032 4.320 -0.000 0.000 0.326 132 A C 0.015 177.583 177.584 -0.026 0.000 1.478 132 A CA 0.212 52.235 52.037 -0.024 0.000 1.099 132 A CB -0.174 18.815 19.000 -0.018 0.000 1.148 132 A HN 0.506 nan 8.150 nan 0.000 0.519 133 S N 0.000 115.684 115.700 -0.027 0.000 2.498 133 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 133 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 133 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517