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 3hok_1_B DATA FIRST_RESID 9 DATA SEQUENCE MPQDLSEALK EATKEVHTQA ENAEFMRNFQ KGQVTRDGFK LVMASLYHIY DATA SEQUENCE VALEEEIERN KESPVFAPVY FPEELHRKAA LEQDLAFWYG PRWQEVIPYT DATA SEQUENCE PAMQRYVKRL HEVGRTEPEL LVAHAYTRYL GDLSGGQVLK KIAQKALDLP DATA SEQUENCE SSGEGLAFFT FPNIASATKF KQLYRSRMNS LEMTPAVRQR VIEEAKTAFL DATA SEQUENCE LNIQLFEELQ ELLTH 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.292 176.300 -0.013 0.000 1.140 9 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 9 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 10 P HA 0.428 nan 4.420 nan 0.000 0.282 10 P C -0.171 177.119 177.300 -0.016 0.000 1.249 10 P CA -0.494 62.598 63.100 -0.014 0.000 0.806 10 P CB 0.978 32.669 31.700 -0.015 0.000 0.984 11 Q N 0.129 119.921 119.800 -0.014 0.000 2.050 11 Q HA -0.069 4.264 4.340 -0.010 0.000 0.202 11 Q C -0.076 175.914 176.000 -0.018 0.000 0.980 11 Q CA 1.296 57.090 55.803 -0.014 0.000 0.840 11 Q CB -0.239 28.492 28.738 -0.012 0.000 0.898 11 Q HN 0.591 nan 8.270 nan 0.000 0.424 12 D N 0.993 121.382 120.400 -0.019 0.000 2.390 12 D HA -0.003 4.630 4.640 -0.010 0.000 0.249 12 D C 1.146 177.426 176.300 -0.033 0.000 1.144 12 D CA -0.064 53.922 54.000 -0.023 0.000 0.880 12 D CB 1.235 42.025 40.800 -0.018 0.000 1.182 12 D HN -0.046 nan 8.370 nan 0.000 0.451 13 L N 3.368 124.567 121.223 -0.040 0.000 2.079 13 L HA -0.230 4.104 4.340 -0.010 0.000 0.210 13 L C 2.006 178.822 176.870 -0.089 0.000 1.081 13 L CA 1.918 56.723 54.840 -0.059 0.000 0.752 13 L CB -0.728 41.296 42.059 -0.058 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.433 14 S N -1.836 113.825 115.700 -0.065 0.000 2.428 14 S HA -0.082 4.382 4.470 -0.010 0.000 0.230 14 S C 1.736 176.312 174.600 -0.040 0.000 1.014 14 S CA 0.751 58.915 58.200 -0.060 0.000 0.957 14 S CB -0.456 62.753 63.200 0.014 0.000 0.784 14 S HN 0.512 nan 8.310 nan 0.000 0.499 15 E N 2.073 122.256 120.200 -0.028 0.000 2.076 15 E HA 0.199 4.543 4.350 -0.010 0.000 0.190 15 E C 2.466 179.048 176.600 -0.030 0.000 0.979 15 E CA 1.062 57.453 56.400 -0.014 0.000 0.807 15 E CB -0.962 28.731 29.700 -0.010 0.000 0.761 15 E HN 0.571 nan 8.360 nan 0.000 0.454 16 A N 1.830 124.623 122.820 -0.046 0.000 1.859 16 A HA -0.201 4.113 4.320 -0.010 0.000 0.217 16 A C 2.424 179.968 177.584 -0.067 0.000 1.198 16 A CA 1.579 53.586 52.037 -0.050 0.000 0.629 16 A CB -1.017 17.952 19.000 -0.052 0.000 0.830 16 A HN 0.204 nan 8.150 nan 0.000 0.446 17 L N -0.732 120.414 121.223 -0.127 0.000 2.012 17 L HA -0.241 4.093 4.340 -0.010 0.000 0.210 17 L C 2.721 179.562 176.870 -0.048 0.000 1.073 17 L CA 2.140 56.870 54.840 -0.182 0.000 0.748 17 L CB -0.446 41.282 42.059 -0.552 0.000 0.891 17 L HN 0.518 nan 8.230 nan 0.000 0.431 18 K N 0.145 120.547 120.400 0.003 0.000 2.148 18 K HA -0.213 4.101 4.320 -0.010 0.000 0.204 18 K C 1.961 178.580 176.600 0.031 0.000 1.050 18 K CA 1.298 57.651 56.287 0.110 0.000 0.942 18 K CB 0.155 32.729 32.500 0.124 0.000 0.724 18 K HN 0.254 nan 8.250 nan 0.000 0.446 19 E N -0.062 120.136 120.200 -0.003 0.000 2.028 19 E HA -0.086 4.258 4.350 -0.010 0.000 0.190 19 E C 1.679 178.259 176.600 -0.034 0.000 0.984 19 E CA 1.025 57.413 56.400 -0.019 0.000 0.800 19 E CB -0.070 29.617 29.700 -0.020 0.000 0.758 19 E HN 0.396 nan 8.360 nan 0.000 0.448 20 A N 0.038 122.836 122.820 -0.037 0.000 2.125 20 A HA -0.113 4.200 4.320 -0.010 0.000 0.219 20 A C 2.007 179.541 177.584 -0.084 0.000 1.156 20 A CA 1.788 53.797 52.037 -0.048 0.000 0.671 20 A CB -0.514 18.463 19.000 -0.038 0.000 0.794 20 A HN 0.409 nan 8.150 nan 0.000 0.459 21 T N -3.857 110.633 114.554 -0.106 0.000 3.085 21 T HA 0.230 4.574 4.350 -0.010 0.000 0.264 21 T C 1.342 175.874 174.700 -0.279 0.000 1.019 21 T CA 0.392 62.322 62.100 -0.284 0.000 0.910 21 T CB 0.214 68.865 68.868 -0.363 0.000 1.059 21 T HN 0.437 nan 8.240 nan 0.000 0.542 22 K N 2.160 122.480 120.400 -0.133 0.000 2.009 22 K HA -0.214 4.099 4.320 -0.010 0.000 0.210 22 K C 2.343 178.892 176.600 -0.083 0.000 1.049 22 K CA 1.883 58.114 56.287 -0.093 0.000 0.929 22 K CB -0.183 32.279 32.500 -0.063 0.000 0.714 22 K HN 0.620 nan 8.250 nan 0.000 0.440 23 E N 1.011 121.157 120.200 -0.090 0.000 2.058 23 E HA -0.181 4.163 4.350 -0.010 0.000 0.194 23 E C 1.941 178.493 176.600 -0.080 0.000 0.997 23 E CA 2.041 58.400 56.400 -0.067 0.000 0.801 23 E CB -0.439 29.226 29.700 -0.058 0.000 0.746 23 E HN 0.283 nan 8.360 nan 0.000 0.450 24 V N -0.760 119.056 119.914 -0.163 0.000 2.453 24 V HA -0.193 3.921 4.120 -0.010 0.000 0.247 24 V C 2.735 178.741 176.094 -0.147 0.000 1.048 24 V CA 1.980 64.176 62.300 -0.174 0.000 1.049 24 V CB -1.070 30.597 31.823 -0.260 0.000 0.672 24 V HN 0.321 nan 8.190 nan 0.000 0.457 25 H N 1.801 120.641 119.070 -0.384 0.000 2.352 25 H HA -0.138 4.412 4.556 -0.010 0.000 0.299 25 H C 2.314 177.626 175.328 -0.026 0.000 1.097 25 H CA 2.581 58.560 56.048 -0.114 0.000 1.311 25 H CB -0.492 29.202 29.762 -0.112 0.000 1.377 25 H HN 0.568 nan 8.280 nan 0.000 0.504 26 T N 1.020 115.653 114.554 0.130 0.000 2.821 26 T HA -0.132 4.212 4.350 -0.010 0.000 0.267 26 T C 2.101 176.813 174.700 0.021 0.000 1.046 26 T CA 1.222 63.365 62.100 0.071 0.000 1.139 26 T CB -0.140 68.746 68.868 0.030 0.000 0.871 26 T HN 0.442 nan 8.240 nan 0.000 0.454 27 Q N 1.000 120.809 119.800 0.015 0.000 2.014 27 Q HA -0.145 4.188 4.340 -0.010 0.000 0.207 27 Q C 2.858 178.860 176.000 0.004 0.000 0.993 27 Q CA 1.665 57.475 55.803 0.011 0.000 0.850 27 Q CB -0.504 28.242 28.738 0.014 0.000 0.916 27 Q HN 0.588 nan 8.270 nan 0.000 0.417 28 A N 1.383 124.215 122.820 0.019 0.000 1.903 28 A HA -0.301 4.013 4.320 -0.010 0.000 0.219 28 A C 1.882 179.414 177.584 -0.088 0.000 1.191 28 A CA 2.043 54.084 52.037 0.006 0.000 0.638 28 A CB -0.662 18.356 19.000 0.030 0.000 0.823 28 A HN 0.439 nan 8.150 nan 0.000 0.451 29 E N -0.690 119.429 120.200 -0.134 0.000 2.051 29 E HA -0.230 4.114 4.350 -0.010 0.000 0.192 29 E C 2.032 178.296 176.600 -0.560 0.000 0.991 29 E CA 1.237 57.410 56.400 -0.378 0.000 0.799 29 E CB -0.327 29.203 29.700 -0.285 0.000 0.748 29 E HN 0.787 nan 8.360 nan 0.000 0.449 30 N N 0.421 118.981 118.700 -0.233 0.000 2.036 30 N HA -0.242 4.491 4.740 -0.010 0.000 0.195 30 N C 1.858 177.371 175.510 0.004 0.000 1.037 30 N CA 1.608 54.631 53.050 -0.046 0.000 0.855 30 N CB -0.077 38.423 38.487 0.022 0.000 1.033 30 N HN 0.166 nan 8.380 nan 0.000 0.423 31 A N 0.410 123.222 122.820 -0.013 0.000 1.908 31 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 31 A C 2.086 179.694 177.584 0.040 0.000 1.181 31 A CA 1.900 53.957 52.037 0.032 0.000 0.627 31 A CB -0.754 18.270 19.000 0.040 0.000 0.818 31 A HN 0.476 nan 8.150 nan 0.000 0.445 32 E N -0.617 119.565 120.200 -0.030 0.000 2.072 32 E HA -0.139 4.205 4.350 -0.010 0.000 0.191 32 E C 1.579 178.274 176.600 0.157 0.000 0.985 32 E CA 1.192 57.593 56.400 0.002 0.000 0.801 32 E CB -0.479 29.170 29.700 -0.084 0.000 0.750 32 E HN 0.470 nan 8.360 nan 0.000 0.452 33 F N 0.551 120.533 119.950 0.054 0.000 2.069 33 F HA -0.162 4.359 4.527 -0.010 0.000 0.298 33 F C 2.378 178.232 175.800 0.090 0.000 1.113 33 F CA 1.359 59.396 58.000 0.061 0.000 1.214 33 F CB -1.091 37.934 39.000 0.041 0.000 0.978 33 F HN 0.122 nan 8.300 nan 0.000 0.474 34 M N -0.863 118.908 119.600 0.285 0.000 2.080 34 M HA -0.235 4.239 4.480 -0.010 0.000 0.260 34 M C 2.411 178.846 176.300 0.225 0.000 1.068 34 M CA 1.576 57.008 55.300 0.220 0.000 1.109 34 M CB -0.615 32.075 32.600 0.150 0.000 1.342 34 M HN 0.020 nan 8.290 nan 0.000 0.405 35 R N 0.643 121.242 120.500 0.164 0.000 2.083 35 R HA -0.201 4.133 4.340 -0.010 0.000 0.237 35 R C 1.927 178.299 176.300 0.121 0.000 1.137 35 R CA 2.048 58.219 56.100 0.119 0.000 0.951 35 R CB -0.522 29.826 30.300 0.080 0.000 0.851 35 R HN 0.341 nan 8.270 nan 0.000 0.434 36 N N 0.279 119.073 118.700 0.156 0.000 2.166 36 N HA -0.194 4.540 4.740 -0.010 0.000 0.186 36 N C 1.565 177.158 175.510 0.138 0.000 1.019 36 N CA 1.326 54.458 53.050 0.137 0.000 0.856 36 N CB -0.377 38.213 38.487 0.171 0.000 0.993 36 N HN 0.194 nan 8.380 nan 0.000 0.426 37 F N 1.264 121.244 119.950 0.050 0.000 2.060 37 F HA -0.107 4.413 4.527 -0.011 0.000 0.295 37 F C 2.360 178.172 175.800 0.021 0.000 1.120 37 F CA 1.468 59.484 58.000 0.026 0.000 1.205 37 F CB -0.557 38.457 39.000 0.023 0.000 0.986 37 F HN 0.027 nan 8.300 nan 0.000 0.470 38 Q N 0.739 120.531 119.800 -0.014 0.000 1.942 38 Q HA -0.112 4.221 4.340 -0.010 0.000 0.203 38 Q C 0.404 176.317 176.000 -0.146 0.000 0.987 38 Q CA 1.341 57.060 55.803 -0.140 0.000 0.844 38 Q CB -0.618 28.147 28.738 0.045 0.000 0.911 38 Q HN 0.233 nan 8.270 nan 0.000 0.423 39 K N 1.307 121.679 120.400 -0.047 0.000 2.262 39 K HA 0.319 4.632 4.320 -0.010 0.000 0.282 39 K C 0.564 177.145 176.600 -0.032 0.000 1.066 39 K CA 0.005 56.268 56.287 -0.040 0.000 0.901 39 K CB 0.926 33.421 32.500 -0.009 0.000 1.089 39 K HN 0.198 nan 8.250 nan 0.000 0.476 40 G N 2.609 111.378 108.800 -0.052 0.000 2.355 40 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.175 40 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.175 40 G C 0.865 175.762 174.900 -0.005 0.000 1.624 40 G CA 0.312 45.389 45.100 -0.038 0.000 1.021 40 G HN 0.632 nan 8.290 nan 0.000 0.465 41 Q N -1.490 118.307 119.800 -0.006 0.000 1.900 41 Q HA 0.159 4.493 4.340 -0.010 0.000 0.219 41 Q C 0.306 176.312 176.000 0.011 0.000 1.012 41 Q CA 1.868 57.673 55.803 0.003 0.000 0.876 41 Q CB -0.324 28.409 28.738 -0.008 0.000 0.952 41 Q HN 0.438 nan 8.270 nan 0.000 0.419 42 V N -0.375 119.542 119.914 0.005 0.000 2.567 42 V HA 0.057 4.171 4.120 -0.010 0.000 0.248 42 V C -1.203 174.895 176.094 0.007 0.000 1.849 42 V CA 0.030 62.342 62.300 0.020 0.000 0.767 42 V CB 1.132 32.984 31.823 0.047 0.000 1.318 42 V HN 0.630 nan 8.190 nan 0.000 0.499 43 T N 3.328 117.889 114.554 0.012 0.000 2.936 43 T HA 0.599 4.943 4.350 -0.010 0.000 0.282 43 T C 1.076 175.772 174.700 -0.008 0.000 1.003 43 T CA -0.017 62.082 62.100 -0.002 0.000 1.005 43 T CB 1.794 70.661 68.868 -0.001 0.000 1.097 43 T HN 0.753 nan 8.240 nan 0.000 0.532 44 R N 0.194 120.683 120.500 -0.018 0.000 2.083 44 R HA -0.113 4.221 4.340 -0.010 0.000 0.237 44 R C 1.947 178.202 176.300 -0.074 0.000 1.137 44 R CA 2.114 58.189 56.100 -0.042 0.000 0.951 44 R CB -0.366 29.955 30.300 0.036 0.000 0.851 44 R HN 0.689 nan 8.270 nan 0.000 0.434 45 D N -0.809 119.569 120.400 -0.037 0.000 2.117 45 D HA -0.109 4.525 4.640 -0.010 0.000 0.197 45 D C 1.838 178.124 176.300 -0.024 0.000 0.987 45 D CA 1.583 55.562 54.000 -0.036 0.000 0.829 45 D CB -0.368 40.429 40.800 -0.005 0.000 0.961 45 D HN 0.426 nan 8.370 nan 0.000 0.460 46 G N 0.118 108.916 108.800 -0.004 0.000 2.402 46 G HA2 -0.262 3.691 3.960 -0.010 0.000 0.216 46 G HA3 -0.262 3.691 3.960 -0.010 0.000 0.216 46 G C 1.502 176.392 174.900 -0.016 0.000 1.162 46 G CA 0.112 45.217 45.100 0.008 0.000 0.777 46 G HN 0.187 nan 8.290 nan 0.000 0.539 47 F N 1.488 121.311 119.950 -0.212 0.000 2.134 47 F HA 0.049 4.570 4.527 -0.010 0.000 0.299 47 F C 2.743 178.293 175.800 -0.416 0.000 1.097 47 F CA 1.626 59.431 58.000 -0.324 0.000 1.264 47 F CB -0.046 38.670 39.000 -0.473 0.000 1.001 47 F HN 0.029 nan 8.300 nan 0.000 0.479 48 K N 0.125 120.325 120.400 -0.335 0.000 2.044 48 K HA -0.224 4.090 4.320 -0.010 0.000 0.210 48 K C 2.114 178.711 176.600 -0.004 0.000 1.049 48 K CA 1.929 58.053 56.287 -0.273 0.000 0.927 48 K CB -0.568 31.737 32.500 -0.325 0.000 0.713 48 K HN 0.318 nan 8.250 nan 0.000 0.443 49 L N 0.485 121.719 121.223 0.018 0.000 2.046 49 L HA -0.208 4.126 4.340 -0.010 0.000 0.208 49 L C 2.331 179.215 176.870 0.024 0.000 1.077 49 L CA 0.980 55.870 54.840 0.085 0.000 0.747 49 L CB -0.344 41.763 42.059 0.080 0.000 0.896 49 L HN 0.054 nan 8.230 nan 0.000 0.432 50 V N -0.476 119.381 119.914 -0.096 0.000 2.407 50 V HA -0.295 3.819 4.120 -0.010 0.000 0.248 50 V C 2.531 178.482 176.094 -0.239 0.000 1.055 50 V CA 1.402 63.620 62.300 -0.137 0.000 1.049 50 V CB -0.307 31.339 31.823 -0.296 0.000 0.662 50 V HN 0.374 nan 8.190 nan 0.000 0.455 51 M N -0.378 119.005 119.600 -0.362 0.000 2.175 51 M HA -0.072 4.402 4.480 -0.010 0.000 0.264 51 M C 2.396 178.625 176.300 -0.119 0.000 1.063 51 M CA 2.040 57.151 55.300 -0.314 0.000 1.119 51 M CB -1.479 30.953 32.600 -0.280 0.000 1.377 51 M HN 0.394 nan 8.290 nan 0.000 0.415 52 A N 0.059 122.880 122.820 0.002 0.000 1.898 52 A HA -0.105 4.209 4.320 -0.010 0.000 0.216 52 A C 2.505 180.180 177.584 0.151 0.000 1.181 52 A CA 2.035 54.103 52.037 0.053 0.000 0.620 52 A CB -0.780 18.287 19.000 0.112 0.000 0.819 52 A HN 0.473 nan 8.150 nan 0.000 0.442 53 S N 0.261 116.043 115.700 0.138 0.000 2.351 53 S HA -0.178 4.285 4.470 -0.010 0.000 0.220 53 S C 1.845 176.470 174.600 0.042 0.000 1.035 53 S CA 1.717 60.006 58.200 0.149 0.000 1.031 53 S CB -0.636 62.626 63.200 0.104 0.000 0.928 53 S HN 0.501 nan 8.310 nan 0.000 0.433 54 L N -0.023 121.160 121.223 -0.066 0.000 2.079 54 L HA -0.174 4.159 4.340 -0.010 0.000 0.210 54 L C 2.365 179.204 176.870 -0.053 0.000 1.081 54 L CA 1.649 56.411 54.840 -0.129 0.000 0.752 54 L CB -0.693 41.149 42.059 -0.362 0.000 0.896 54 L HN 0.332 nan 8.230 nan 0.000 0.433 55 Y N 0.643 120.828 120.300 -0.192 0.000 2.081 55 Y HA -0.362 4.179 4.550 -0.014 0.000 0.280 55 Y C 2.648 178.430 175.900 -0.196 0.000 1.163 55 Y CA 2.168 60.143 58.100 -0.209 0.000 1.135 55 Y CB -0.480 37.795 38.460 -0.309 0.000 0.970 55 Y HN 0.191 nan 8.280 nan 0.000 0.498 56 H N -0.612 118.423 119.070 -0.058 0.000 2.321 56 H HA -0.131 4.417 4.556 -0.013 0.000 0.300 56 H C 2.287 177.447 175.328 -0.280 0.000 1.087 56 H CA 2.113 58.047 56.048 -0.191 0.000 1.319 56 H CB -0.273 29.467 29.762 -0.038 0.000 1.379 56 H HN 0.346 nan 8.280 nan 0.000 0.501 57 I N -0.337 120.109 120.570 -0.207 0.000 2.142 57 I HA -0.321 3.843 4.170 -0.010 0.000 0.240 57 I C 1.697 177.528 176.117 -0.477 0.000 1.078 57 I CA 1.340 62.336 61.300 -0.506 0.000 1.343 57 I CB -0.277 37.243 38.000 -0.800 0.000 1.046 57 I HN 0.239 nan 8.210 nan 0.000 0.405 58 Y N 0.277 120.381 120.300 -0.326 0.000 2.224 58 Y HA -0.190 4.353 4.550 -0.012 0.000 0.289 58 Y C 2.497 178.248 175.900 -0.249 0.000 1.146 58 Y CA 1.171 59.115 58.100 -0.259 0.000 1.182 58 Y CB -0.716 37.629 38.460 -0.192 0.000 0.983 58 Y HN -0.078 nan 8.280 nan 0.000 0.524 59 V N -0.383 119.400 119.914 -0.218 0.000 2.287 59 V HA -0.374 3.740 4.120 -0.010 0.000 0.248 59 V C 2.480 178.503 176.094 -0.119 0.000 1.053 59 V CA 1.904 64.068 62.300 -0.226 0.000 1.027 59 V CB -1.404 30.163 31.823 -0.428 0.000 0.646 59 V HN 0.456 nan 8.190 nan 0.000 0.447 60 A N -0.267 122.438 122.820 -0.192 0.000 1.873 60 A HA -0.145 4.169 4.320 -0.010 0.000 0.215 60 A C 2.149 179.559 177.584 -0.290 0.000 1.186 60 A CA 1.932 53.794 52.037 -0.293 0.000 0.616 60 A CB -0.554 18.120 19.000 -0.543 0.000 0.823 60 A HN 0.463 nan 8.150 nan 0.000 0.442 61 L N 0.160 121.224 121.223 -0.264 0.000 2.017 61 L HA -0.135 4.199 4.340 -0.010 0.000 0.208 61 L C 2.070 178.927 176.870 -0.021 0.000 1.073 61 L CA 2.543 57.275 54.840 -0.180 0.000 0.745 61 L CB -0.678 41.240 42.059 -0.235 0.000 0.894 61 L HN 0.511 nan 8.230 nan 0.000 0.432 62 E N -0.566 119.677 120.200 0.071 0.000 2.150 62 E HA -0.195 4.149 4.350 -0.010 0.000 0.193 62 E C 1.999 178.670 176.600 0.118 0.000 0.985 62 E CA 1.175 57.680 56.400 0.175 0.000 0.814 62 E CB -0.093 29.760 29.700 0.254 0.000 0.752 62 E HN 0.630 nan 8.360 nan 0.000 0.466 63 E N 0.832 121.076 120.200 0.073 0.000 2.058 63 E HA -0.207 4.137 4.350 -0.010 0.000 0.194 63 E C 1.957 178.585 176.600 0.046 0.000 0.997 63 E CA 0.937 57.382 56.400 0.075 0.000 0.801 63 E CB 0.012 29.781 29.700 0.115 0.000 0.746 63 E HN 0.194 nan 8.360 nan 0.000 0.450 64 E N 0.459 120.666 120.200 0.011 0.000 2.208 64 E HA -0.089 4.255 4.350 -0.010 0.000 0.193 64 E C 2.140 178.661 176.600 -0.132 0.000 0.988 64 E CA 0.442 56.818 56.400 -0.040 0.000 0.828 64 E CB -0.053 29.604 29.700 -0.071 0.000 0.763 64 E HN 0.368 nan 8.360 nan 0.000 0.478 65 I N 1.367 121.864 120.570 -0.121 0.000 2.142 65 I HA -0.237 3.927 4.170 -0.010 0.000 0.240 65 I C 2.298 178.364 176.117 -0.086 0.000 1.078 65 I CA 1.015 62.184 61.300 -0.217 0.000 1.343 65 I CB -0.177 37.862 38.000 0.065 0.000 1.046 65 I HN -0.027 nan 8.210 nan 0.000 0.405 66 E N 0.639 120.866 120.200 0.044 0.000 2.130 66 E HA -0.290 4.054 4.350 -0.010 0.000 0.196 66 E C 2.139 178.709 176.600 -0.050 0.000 0.998 66 E CA 1.232 57.653 56.400 0.036 0.000 0.806 66 E CB -0.444 29.302 29.700 0.078 0.000 0.738 66 E HN 0.469 nan 8.360 nan 0.000 0.459 67 R N 0.651 121.120 120.500 -0.052 0.000 2.115 67 R HA -0.070 4.263 4.340 -0.010 0.000 0.230 67 R C 0.888 177.141 176.300 -0.077 0.000 1.111 67 R CA 1.601 57.669 56.100 -0.052 0.000 0.976 67 R CB 0.027 30.308 30.300 -0.031 0.000 0.870 67 R HN 0.063 nan 8.270 nan 0.000 0.445 68 N N 0.184 118.811 118.700 -0.122 0.000 2.184 68 N HA 0.011 4.745 4.740 -0.010 0.000 0.206 68 N C -0.896 174.573 175.510 -0.069 0.000 1.151 68 N CA -0.266 52.728 53.050 -0.093 0.000 0.878 68 N CB 0.624 39.049 38.487 -0.104 0.000 1.014 68 N HN 0.224 nan 8.380 nan 0.000 0.512 69 K N 1.646 121.934 120.400 -0.187 0.000 2.485 69 K HA 0.006 4.320 4.320 -0.010 0.000 0.277 69 K C -0.154 176.314 176.600 -0.221 0.000 0.990 69 K CA 0.489 56.563 56.287 -0.355 0.000 0.994 69 K CB 0.652 32.512 32.500 -1.067 0.000 0.906 69 K HN 0.119 nan 8.250 nan 0.000 0.488 70 E N -0.803 119.305 120.200 -0.153 0.000 4.380 70 E HA -0.202 4.142 4.350 -0.010 0.000 0.319 70 E C -0.305 176.278 176.600 -0.029 0.000 0.642 70 E CA 1.176 57.526 56.400 -0.083 0.000 1.849 70 E CB -1.346 28.301 29.700 -0.087 0.000 1.830 70 E HN 0.737 nan 8.360 nan 0.000 0.473 71 S N 1.612 117.310 115.700 -0.003 0.000 2.564 71 S HA 0.208 4.671 4.470 -0.010 0.000 0.278 71 S C -1.753 172.875 174.600 0.047 0.000 1.333 71 S CA -0.919 57.299 58.200 0.029 0.000 1.048 71 S CB 1.078 64.308 63.200 0.050 0.000 0.900 71 S HN -0.076 nan 8.310 nan 0.000 0.505 72 P HA -0.021 nan 4.420 nan 0.000 0.226 72 P C 1.131 178.452 177.300 0.036 0.000 1.153 72 P CA 0.520 63.632 63.100 0.021 0.000 0.777 72 P CB -0.163 31.544 31.700 0.012 0.000 0.794 73 V N -6.294 113.664 119.914 0.074 0.000 3.461 73 V HA 0.108 4.222 4.120 -0.010 0.000 0.267 73 V C 1.535 177.737 176.094 0.180 0.000 1.186 73 V CA 1.087 63.448 62.300 0.102 0.000 1.154 73 V CB -1.165 30.725 31.823 0.111 0.000 0.802 73 V HN -0.025 nan 8.190 nan 0.000 0.474 74 F N 0.248 120.212 119.950 0.023 0.000 2.570 74 F HA 0.604 5.126 4.527 -0.009 0.000 0.290 74 F C 2.361 178.178 175.800 0.027 0.000 0.910 74 F CA 0.573 58.601 58.000 0.047 0.000 1.119 74 F CB 0.057 39.101 39.000 0.073 0.000 0.922 74 F HN 0.081 nan 8.300 nan 0.000 0.703 75 A N 1.838 124.722 122.820 0.108 0.000 1.899 75 A HA -0.315 3.998 4.320 -0.010 0.000 0.230 75 A C -0.390 177.125 177.584 -0.115 0.000 1.593 75 A CA 2.915 54.959 52.037 0.012 0.000 0.728 75 A CB -2.453 16.539 19.000 -0.014 0.000 0.848 75 A HN 0.372 nan 8.150 nan 0.000 0.490 76 P HA -0.117 nan 4.420 nan 0.000 0.218 76 P C 1.052 178.152 177.300 -0.333 0.000 1.146 76 P CA 1.932 64.907 63.100 -0.208 0.000 0.820 76 P CB -0.269 31.333 31.700 -0.163 0.000 0.778 77 V N -6.472 113.159 119.914 -0.472 0.000 3.177 77 V HA 0.229 4.343 4.120 -0.010 0.000 0.342 77 V C 0.175 176.080 176.094 -0.316 0.000 1.379 77 V CA -0.790 61.203 62.300 -0.512 0.000 1.191 77 V CB -1.571 29.812 31.823 -0.734 0.000 1.167 77 V HN -0.088 nan 8.190 nan 0.000 0.471 78 Y N 2.142 122.177 120.300 -0.441 0.000 2.585 78 Y HA 0.585 5.128 4.550 -0.011 0.000 0.354 78 Y C -0.535 175.159 175.900 -0.344 0.000 1.024 78 Y CA -1.715 56.328 58.100 -0.095 0.000 1.321 78 Y CB 0.174 38.651 38.460 0.027 0.000 1.151 78 Y HN 0.319 nan 8.280 nan 0.000 0.525 79 F N 8.636 128.538 119.950 -0.079 0.000 2.523 79 F HA 0.321 4.842 4.527 -0.011 0.000 0.322 79 F C -1.642 174.028 175.800 -0.216 0.000 1.361 79 F CA -1.993 55.954 58.000 -0.088 0.000 1.151 79 F CB 0.704 39.855 39.000 0.252 0.000 1.391 79 F HN 0.380 nan 8.300 nan 0.000 0.566 80 P HA -0.202 nan 4.420 nan 0.000 0.214 80 P C 1.321 178.589 177.300 -0.053 0.000 1.163 80 P CA 1.676 64.638 63.100 -0.231 0.000 0.883 80 P CB 0.519 31.997 31.700 -0.371 0.000 0.788 81 E N 0.350 120.519 120.200 -0.051 0.000 2.085 81 E HA -0.190 4.154 4.350 -0.010 0.000 0.194 81 E C 1.991 178.586 176.600 -0.008 0.000 0.994 81 E CA 1.364 57.755 56.400 -0.015 0.000 0.801 81 E CB -0.582 29.118 29.700 -0.000 0.000 0.743 81 E HN 0.406 nan 8.360 nan 0.000 0.453 82 E N -0.095 120.095 120.200 -0.017 0.000 2.158 82 E HA 0.001 4.344 4.350 -0.010 0.000 0.191 82 E C 2.060 178.544 176.600 -0.193 0.000 0.982 82 E CA 0.573 56.874 56.400 -0.164 0.000 0.823 82 E CB 0.084 29.595 29.700 -0.316 0.000 0.766 82 E HN 0.185 nan 8.360 nan 0.000 0.468 83 L N -0.760 120.386 121.223 -0.127 0.000 2.467 83 L HA 0.122 4.456 4.340 -0.010 0.000 0.213 83 L C 1.090 177.962 176.870 0.003 0.000 1.053 83 L CA -0.228 54.510 54.840 -0.170 0.000 0.847 83 L CB -0.203 41.442 42.059 -0.690 0.000 1.075 83 L HN 0.247 nan 8.230 nan 0.000 0.479 84 H N 2.430 121.478 119.070 -0.036 0.000 3.219 84 H HA -0.124 4.425 4.556 -0.012 0.000 0.283 84 H C 0.249 175.513 175.328 -0.106 0.000 0.894 84 H CA 0.723 56.778 56.048 0.010 0.000 1.406 84 H CB 0.713 30.476 29.762 0.003 0.000 1.349 84 H HN 0.147 nan 8.280 nan 0.000 0.550 85 R N 4.252 124.339 120.500 -0.689 0.000 2.394 85 R HA -0.003 4.331 4.340 -0.010 0.000 0.220 85 R C 2.164 178.045 176.300 -0.698 0.000 0.887 85 R CA 0.148 55.787 56.100 -0.770 0.000 1.034 85 R CB -0.136 29.529 30.300 -1.058 0.000 1.179 85 R HN 0.658 nan 8.270 nan 0.000 0.561 86 K N 1.403 121.337 120.400 -0.778 0.000 2.032 86 K HA -0.208 4.106 4.320 -0.010 0.000 0.218 86 K C 1.861 178.373 176.600 -0.148 0.000 1.054 86 K CA 2.285 58.379 56.287 -0.323 0.000 0.941 86 K CB -0.126 32.343 32.500 -0.053 0.000 0.720 86 K HN 0.102 nan 8.250 nan 0.000 0.449 87 A N 0.505 123.269 122.820 -0.094 0.000 1.940 87 A HA -0.127 4.187 4.320 -0.010 0.000 0.219 87 A C 2.271 179.854 177.584 -0.002 0.000 1.176 87 A CA 2.053 54.161 52.037 0.118 0.000 0.631 87 A CB -0.792 18.406 19.000 0.330 0.000 0.814 87 A HN 0.556 nan 8.150 nan 0.000 0.446 88 A N -0.750 122.011 122.820 -0.097 0.000 2.015 88 A HA 0.095 4.408 4.320 -0.010 0.000 0.219 88 A C 2.092 179.643 177.584 -0.055 0.000 1.163 88 A CA 1.293 53.274 52.037 -0.094 0.000 0.646 88 A CB -0.415 18.478 19.000 -0.179 0.000 0.806 88 A HN 0.466 nan 8.150 nan 0.000 0.448 89 L N -1.004 120.184 121.223 -0.059 0.000 2.179 89 L HA -0.092 4.241 4.340 -0.010 0.000 0.208 89 L C 2.456 179.220 176.870 -0.177 0.000 1.096 89 L CA 1.009 55.812 54.840 -0.061 0.000 0.779 89 L CB -0.345 41.700 42.059 -0.024 0.000 0.922 89 L HN 0.428 nan 8.230 nan 0.000 0.443 90 E N -0.443 119.670 120.200 -0.145 0.000 2.077 90 E HA -0.230 4.113 4.350 -0.010 0.000 0.193 90 E C 2.227 178.589 176.600 -0.397 0.000 0.989 90 E CA 0.905 57.084 56.400 -0.368 0.000 0.800 90 E CB -0.002 29.721 29.700 0.037 0.000 0.746 90 E HN 0.423 nan 8.360 nan 0.000 0.452 91 Q N 0.855 120.555 119.800 -0.167 0.000 2.061 91 Q HA -0.188 4.146 4.340 -0.010 0.000 0.204 91 Q C 1.799 177.710 176.000 -0.147 0.000 0.984 91 Q CA 1.301 57.029 55.803 -0.125 0.000 0.846 91 Q CB -0.284 28.414 28.738 -0.067 0.000 0.902 91 Q HN 0.334 nan 8.270 nan 0.000 0.421 92 D N 0.539 120.884 120.400 -0.092 0.000 2.117 92 D HA -0.080 4.554 4.640 -0.010 0.000 0.198 92 D C 2.204 178.561 176.300 0.095 0.000 0.982 92 D CA 0.673 54.705 54.000 0.054 0.000 0.828 92 D CB -0.208 40.738 40.800 0.244 0.000 0.967 92 D HN 0.183 nan 8.370 nan 0.000 0.464 93 L N 0.777 121.907 121.223 -0.155 0.000 2.083 93 L HA -0.119 4.214 4.340 -0.010 0.000 0.209 93 L C 2.498 179.157 176.870 -0.353 0.000 1.083 93 L CA 0.973 55.678 54.840 -0.224 0.000 0.752 93 L CB -0.433 41.190 42.059 -0.726 0.000 0.899 93 L HN -0.031 nan 8.230 nan 0.000 0.433 94 A N -0.342 122.079 122.820 -0.664 0.000 2.019 94 A HA -0.249 4.065 4.320 -0.010 0.000 0.219 94 A C 2.114 179.694 177.584 -0.007 0.000 1.164 94 A CA 1.453 53.309 52.037 -0.301 0.000 0.644 94 A CB -0.632 18.285 19.000 -0.137 0.000 0.805 94 A HN 0.446 nan 8.150 nan 0.000 0.449 95 F N -1.263 118.561 119.950 -0.210 0.000 2.118 95 F HA 0.002 4.522 4.527 -0.011 0.000 0.293 95 F C 1.915 177.562 175.800 -0.254 0.000 1.102 95 F CA 1.149 58.975 58.000 -0.290 0.000 1.247 95 F CB -0.522 38.177 39.000 -0.503 0.000 1.017 95 F HN 0.339 nan 8.300 nan 0.000 0.475 96 W N -1.153 120.078 121.300 -0.115 0.000 2.381 96 W HA -0.174 4.478 4.660 -0.012 0.000 0.301 96 W C 1.777 178.088 176.519 -0.347 0.000 1.205 96 W CA 1.263 58.445 57.345 -0.271 0.000 1.285 96 W CB -0.568 28.860 29.460 -0.054 0.000 1.133 96 W HN 0.046 nan 8.180 nan 0.000 0.521 97 Y N -0.732 119.655 120.300 0.145 0.000 2.442 97 Y HA 0.393 4.938 4.550 -0.008 0.000 0.250 97 Y C 1.339 177.309 175.900 0.116 0.000 1.113 97 Y CA 0.492 58.677 58.100 0.141 0.000 1.273 97 Y CB 0.282 38.871 38.460 0.216 0.000 1.138 97 Y HN -0.075 nan 8.280 nan 0.000 0.522 98 G N 0.643 109.571 108.800 0.213 0.000 2.655 98 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.680 98 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.680 98 G C -2.008 173.075 174.900 0.305 0.000 1.302 98 G CA -0.580 44.622 45.100 0.170 0.000 0.872 98 G HN -0.047 nan 8.290 nan 0.000 0.540 99 P HA -0.159 nan 4.420 nan 0.000 0.217 99 P C 1.099 178.489 177.300 0.149 0.000 1.151 99 P CA 1.549 64.771 63.100 0.204 0.000 0.849 99 P CB -0.005 31.754 31.700 0.099 0.000 0.787 100 R N -0.376 120.175 120.500 0.085 0.000 2.694 100 R HA 0.098 4.432 4.340 -0.010 0.000 0.334 100 R C 1.858 178.109 176.300 -0.083 0.000 1.143 100 R CA -0.352 55.704 56.100 -0.074 0.000 1.073 100 R CB -0.484 29.791 30.300 -0.042 0.000 1.366 100 R HN 0.400 nan 8.270 nan 0.000 0.577 101 W N 0.529 121.825 121.300 -0.007 0.000 2.331 101 W HA -0.265 4.397 4.660 0.002 0.000 0.291 101 W C 1.046 177.460 176.519 -0.175 0.000 1.214 101 W CA 0.855 58.172 57.345 -0.047 0.000 1.228 101 W CB -0.639 28.805 29.460 -0.026 0.000 1.135 101 W HN 0.216 nan 8.180 nan 0.000 0.537 102 Q N 1.123 120.386 119.800 -0.896 0.000 2.369 102 Q HA -0.141 4.193 4.340 -0.010 0.000 0.206 102 Q C 1.953 177.723 176.000 -0.383 0.000 0.963 102 Q CA 1.850 57.136 55.803 -0.861 0.000 0.894 102 Q CB -0.103 27.896 28.738 -1.230 0.000 0.965 102 Q HN 0.427 nan 8.270 nan 0.000 0.475 103 E N -1.109 118.929 120.200 -0.270 0.000 2.230 103 E HA -0.084 4.260 4.350 -0.010 0.000 0.192 103 E C 1.630 178.184 176.600 -0.077 0.000 0.987 103 E CA 1.114 57.430 56.400 -0.140 0.000 0.841 103 E CB 0.515 30.154 29.700 -0.102 0.000 0.783 103 E HN 0.400 nan 8.360 nan 0.000 0.481 104 V N -0.617 119.253 119.914 -0.073 0.000 3.570 104 V HA 0.190 4.304 4.120 -0.010 0.000 0.257 104 V C 1.069 177.099 176.094 -0.106 0.000 1.272 104 V CA -0.438 61.852 62.300 -0.017 0.000 1.079 104 V CB -0.589 31.291 31.823 0.095 0.000 0.829 104 V HN 0.139 nan 8.190 nan 0.000 0.454 105 I N 1.464 121.861 120.570 -0.287 0.000 2.775 105 I HA 0.313 4.477 4.170 -0.010 0.000 0.290 105 I C -1.779 174.311 176.117 -0.046 0.000 1.203 105 I CA -1.395 59.651 61.300 -0.423 0.000 1.433 105 I CB -0.330 37.437 38.000 -0.389 0.000 1.354 105 I HN 0.087 nan 8.210 nan 0.000 0.579 106 P HA 0.065 nan 4.420 nan 0.000 0.271 106 P C -1.370 176.065 177.300 0.224 0.000 1.218 106 P CA 0.195 63.373 63.100 0.130 0.000 0.780 106 P CB 0.564 32.344 31.700 0.133 0.000 0.901 107 Y N 2.230 122.495 120.300 -0.060 0.000 2.402 107 Y HA 0.295 4.840 4.550 -0.009 0.000 0.325 107 Y C -0.211 175.600 175.900 -0.148 0.000 1.009 107 Y CA -0.935 57.006 58.100 -0.265 0.000 1.278 107 Y CB 0.532 38.783 38.460 -0.349 0.000 1.105 107 Y HN 0.369 nan 8.280 nan 0.000 0.476 108 T N 3.235 117.680 114.554 -0.183 0.000 2.927 108 T HA 0.398 4.742 4.350 -0.010 0.000 0.281 108 T C -2.072 172.437 174.700 -0.318 0.000 0.998 108 T CA -2.214 59.774 62.100 -0.186 0.000 1.019 108 T CB 1.961 70.791 68.868 -0.064 0.000 1.061 108 T HN 0.263 nan 8.240 nan 0.000 0.518 109 P HA -0.122 nan 4.420 nan 0.000 0.217 109 P C 1.601 178.799 177.300 -0.171 0.000 1.151 109 P CA 1.718 64.696 63.100 -0.203 0.000 0.849 109 P CB -0.285 31.344 31.700 -0.119 0.000 0.787 110 A N -1.373 121.372 122.820 -0.125 0.000 1.930 110 A HA -0.163 4.151 4.320 -0.010 0.000 0.217 110 A C 2.125 179.664 177.584 -0.076 0.000 1.175 110 A CA 1.715 53.695 52.037 -0.095 0.000 0.627 110 A CB -1.286 17.667 19.000 -0.079 0.000 0.815 110 A HN 0.127 nan 8.150 nan 0.000 0.443 111 M N -0.973 118.577 119.600 -0.085 0.000 2.132 111 M HA -0.191 4.283 4.480 -0.010 0.000 0.263 111 M C 2.341 178.631 176.300 -0.016 0.000 1.065 111 M CA 1.582 56.882 55.300 0.001 0.000 1.122 111 M CB -0.561 32.075 32.600 0.060 0.000 1.365 111 M HN 0.431 nan 8.290 nan 0.000 0.411 112 Q N 0.066 119.691 119.800 -0.291 0.000 2.152 112 Q HA -0.227 4.106 4.340 -0.010 0.000 0.206 112 Q C 2.159 178.128 176.000 -0.052 0.000 0.985 112 Q CA 1.626 57.263 55.803 -0.277 0.000 0.863 112 Q CB -0.341 28.118 28.738 -0.465 0.000 0.904 112 Q HN 0.462 nan 8.270 nan 0.000 0.422 113 R N -0.609 119.861 120.500 -0.050 0.000 2.090 113 R HA -0.157 4.176 4.340 -0.010 0.000 0.228 113 R C 2.047 178.374 176.300 0.045 0.000 1.110 113 R CA 0.813 56.904 56.100 -0.016 0.000 0.973 113 R CB -0.123 30.147 30.300 -0.049 0.000 0.869 113 R HN 0.236 nan 8.270 nan 0.000 0.440 114 Y N 0.947 121.194 120.300 -0.088 0.000 2.070 114 Y HA -0.220 4.325 4.550 -0.009 0.000 0.280 114 Y C 2.148 177.980 175.900 -0.113 0.000 1.148 114 Y CA 1.426 59.466 58.100 -0.100 0.000 1.125 114 Y CB -0.722 37.665 38.460 -0.123 0.000 0.975 114 Y HN -0.169 nan 8.280 nan 0.000 0.492 115 V N 1.034 121.015 119.914 0.111 0.000 2.282 115 V HA -0.372 3.742 4.120 -0.010 0.000 0.249 115 V C 2.491 178.585 176.094 0.000 0.000 1.057 115 V CA 2.465 64.753 62.300 -0.020 0.000 1.032 115 V CB -0.840 31.063 31.823 0.132 0.000 0.645 115 V HN 0.365 nan 8.190 nan 0.000 0.447 116 K N 0.198 120.651 120.400 0.088 0.000 2.044 116 K HA -0.304 4.009 4.320 -0.010 0.000 0.210 116 K C 2.347 178.974 176.600 0.045 0.000 1.049 116 K CA 2.120 58.465 56.287 0.095 0.000 0.927 116 K CB -0.199 32.336 32.500 0.058 0.000 0.713 116 K HN 0.235 nan 8.250 nan 0.000 0.443 117 R N 1.186 121.694 120.500 0.013 0.000 2.081 117 R HA -0.030 4.304 4.340 -0.010 0.000 0.235 117 R C 2.215 178.439 176.300 -0.126 0.000 1.131 117 R CA 1.412 57.498 56.100 -0.024 0.000 0.960 117 R CB -0.739 29.561 30.300 -0.000 0.000 0.856 117 R HN 0.332 nan 8.270 nan 0.000 0.436 118 L N -0.514 120.582 121.223 -0.213 0.000 2.017 118 L HA -0.222 4.112 4.340 -0.010 0.000 0.208 118 L C 2.503 179.225 176.870 -0.247 0.000 1.073 118 L CA 1.537 56.161 54.840 -0.360 0.000 0.745 118 L CB -0.662 41.139 42.059 -0.431 0.000 0.894 118 L HN 0.348 nan 8.230 nan 0.000 0.432 119 H N 0.025 119.047 119.070 -0.080 0.000 2.321 119 H HA -0.148 4.402 4.556 -0.009 0.000 0.300 119 H C 2.212 177.515 175.328 -0.041 0.000 1.087 119 H CA 1.400 57.416 56.048 -0.053 0.000 1.319 119 H CB -0.121 29.622 29.762 -0.031 0.000 1.379 119 H HN 0.430 nan 8.280 nan 0.000 0.501 120 E N 0.116 120.368 120.200 0.085 0.000 2.085 120 E HA -0.120 4.224 4.350 -0.010 0.000 0.194 120 E C 2.367 178.982 176.600 0.025 0.000 0.994 120 E CA 1.112 57.539 56.400 0.045 0.000 0.801 120 E CB 0.039 29.758 29.700 0.032 0.000 0.743 120 E HN 0.125 nan 8.360 nan 0.000 0.453 121 V N 0.398 120.309 119.914 -0.004 0.000 2.548 121 V HA -0.136 3.978 4.120 -0.010 0.000 0.249 121 V C 2.185 178.285 176.094 0.010 0.000 1.055 121 V CA 1.856 64.161 62.300 0.008 0.000 1.065 121 V CB -0.382 31.431 31.823 -0.016 0.000 0.681 121 V HN 0.389 nan 8.190 nan 0.000 0.462 122 G N -0.357 108.438 108.800 -0.009 0.000 2.408 122 G HA2 -0.164 3.790 3.960 -0.010 0.000 0.215 122 G HA3 -0.164 3.790 3.960 -0.010 0.000 0.215 122 G C 1.739 176.646 174.900 0.011 0.000 1.156 122 G CA 0.392 45.486 45.100 -0.009 0.000 0.793 122 G HN 0.413 nan 8.290 nan 0.000 0.535 123 R N -0.119 120.397 120.500 0.027 0.000 2.080 123 R HA 0.108 4.442 4.340 -0.010 0.000 0.222 123 R C 2.569 178.880 176.300 0.018 0.000 1.107 123 R CA 1.727 57.839 56.100 0.020 0.000 0.980 123 R CB -0.237 30.075 30.300 0.021 0.000 0.879 123 R HN 0.454 nan 8.270 nan 0.000 0.439 124 T N -3.495 111.073 114.554 0.023 0.000 2.975 124 T HA 0.250 4.594 4.350 -0.010 0.000 0.257 124 T C 0.601 175.319 174.700 0.030 0.000 1.003 124 T CA -0.237 61.877 62.100 0.023 0.000 0.932 124 T CB 0.511 69.391 68.868 0.021 0.000 1.087 124 T HN 0.017 nan 8.240 nan 0.000 0.512 125 E N 1.816 122.038 120.200 0.037 0.000 4.017 125 E HA 0.224 4.568 4.350 -0.010 0.000 0.205 125 E C -2.044 174.594 176.600 0.064 0.000 1.054 125 E CA -1.788 54.642 56.400 0.050 0.000 1.398 125 E CB 1.355 31.090 29.700 0.058 0.000 1.164 125 E HN 0.232 nan 8.360 nan 0.000 0.445 126 P HA -0.238 nan 4.420 nan 0.000 0.218 126 P C 0.518 177.887 177.300 0.115 0.000 1.146 126 P CA 1.306 64.445 63.100 0.066 0.000 0.820 126 P CB 0.290 32.019 31.700 0.050 0.000 0.778 127 E N -0.353 119.908 120.200 0.102 0.000 2.472 127 E HA -0.068 4.276 4.350 -0.010 0.000 0.200 127 E C 1.759 178.442 176.600 0.137 0.000 1.046 127 E CA 0.696 57.164 56.400 0.113 0.000 0.871 127 E CB -0.879 28.868 29.700 0.078 0.000 0.806 127 E HN 0.372 nan 8.360 nan 0.000 0.533 128 L N -0.419 120.895 121.223 0.152 0.000 2.664 128 L HA 0.194 4.527 4.340 -0.010 0.000 0.233 128 L C 1.482 178.514 176.870 0.270 0.000 1.113 128 L CA -0.239 54.710 54.840 0.181 0.000 0.896 128 L CB -0.008 42.151 42.059 0.167 0.000 1.163 128 L HN 0.117 nan 8.230 nan 0.000 0.497 129 L N 0.314 121.698 121.223 0.268 0.000 2.079 129 L HA -0.163 4.171 4.340 -0.010 0.000 0.210 129 L C 2.442 179.595 176.870 0.471 0.000 1.081 129 L CA 1.550 56.572 54.840 0.303 0.000 0.752 129 L CB -0.429 41.712 42.059 0.137 0.000 0.896 129 L HN 0.094 nan 8.230 nan 0.000 0.433 130 V N -0.417 119.799 119.914 0.505 0.000 2.469 130 V HA -0.295 3.818 4.120 -0.010 0.000 0.251 130 V C 2.525 178.854 176.094 0.391 0.000 1.064 130 V CA 1.805 64.387 62.300 0.470 0.000 1.066 130 V CB -0.548 31.427 31.823 0.253 0.000 0.667 130 V HN 0.552 nan 8.190 nan 0.000 0.461 131 A N -1.133 121.860 122.820 0.289 0.000 1.930 131 A HA -0.226 4.088 4.320 -0.010 0.000 0.217 131 A C 1.898 179.583 177.584 0.168 0.000 1.175 131 A CA 2.070 54.221 52.037 0.191 0.000 0.627 131 A CB -0.833 18.208 19.000 0.069 0.000 0.815 131 A HN 0.772 nan 8.150 nan 0.000 0.443 132 H N -0.720 118.494 119.070 0.240 0.000 2.403 132 H HA 0.228 4.778 4.556 -0.009 0.000 0.298 132 H C 2.422 177.847 175.328 0.162 0.000 1.059 132 H CA 1.173 57.323 56.048 0.169 0.000 1.363 132 H CB -0.070 29.759 29.762 0.111 0.000 1.410 132 H HN 0.508 nan 8.280 nan 0.000 0.528 133 A N 0.559 123.640 122.820 0.434 0.000 1.877 133 A HA -0.257 4.057 4.320 -0.010 0.000 0.216 133 A C 2.119 179.984 177.584 0.468 0.000 1.186 133 A CA 1.761 54.111 52.037 0.522 0.000 0.620 133 A CB -1.120 18.442 19.000 0.938 0.000 0.822 133 A HN 0.581 nan 8.150 nan 0.000 0.443 134 Y N 1.437 121.963 120.300 0.377 0.000 2.053 134 Y HA -0.264 4.280 4.550 -0.011 0.000 0.277 134 Y C 2.614 178.600 175.900 0.142 0.000 1.159 134 Y CA 2.706 60.976 58.100 0.283 0.000 1.125 134 Y CB -0.961 37.664 38.460 0.276 0.000 0.969 134 Y HN 0.304 nan 8.280 nan 0.000 0.492 135 T N 1.519 116.084 114.554 0.019 0.000 2.684 135 T HA -0.189 4.155 4.350 -0.010 0.000 0.267 135 T C 1.973 176.522 174.700 -0.253 0.000 1.036 135 T CA 1.705 63.666 62.100 -0.230 0.000 1.148 135 T CB -0.227 68.538 68.868 -0.173 0.000 0.863 135 T HN 0.283 nan 8.240 nan 0.000 0.436 136 R N -0.290 120.111 120.500 -0.165 0.000 2.055 136 R HA 0.016 4.350 4.340 -0.010 0.000 0.228 136 R C 2.381 178.638 176.300 -0.071 0.000 1.143 136 R CA 1.284 57.260 56.100 -0.206 0.000 0.945 136 R CB -0.732 29.289 30.300 -0.465 0.000 0.841 136 R HN 0.425 nan 8.270 nan 0.000 0.429 137 Y N 0.926 121.257 120.300 0.052 0.000 2.092 137 Y HA -0.162 4.381 4.550 -0.011 0.000 0.282 137 Y C 2.349 178.153 175.900 -0.160 0.000 1.126 137 Y CA 0.837 58.943 58.100 0.009 0.000 1.111 137 Y CB -0.916 37.514 38.460 -0.050 0.000 0.987 137 Y HN -0.094 nan 8.280 nan 0.000 0.489 138 L N -0.112 121.050 121.223 -0.102 0.000 2.042 138 L HA -0.168 4.166 4.340 -0.010 0.000 0.210 138 L C 2.605 179.395 176.870 -0.133 0.000 1.076 138 L CA 2.036 56.763 54.840 -0.187 0.000 0.749 138 L CB -1.709 40.181 42.059 -0.282 0.000 0.893 138 L HN 0.340 nan 8.230 nan 0.000 0.432 139 G N -0.926 107.783 108.800 -0.151 0.000 2.491 139 G HA2 -0.289 3.664 3.960 -0.010 0.000 0.218 139 G HA3 -0.289 3.664 3.960 -0.010 0.000 0.218 139 G C 1.305 176.230 174.900 0.042 0.000 1.180 139 G CA 1.001 46.067 45.100 -0.057 0.000 0.774 139 G HN 0.359 nan 8.290 nan 0.000 0.562 140 D N -0.001 120.458 120.400 0.099 0.000 2.149 140 D HA -0.031 4.603 4.640 -0.010 0.000 0.201 140 D C 2.498 178.890 176.300 0.153 0.000 0.972 140 D CA 0.001 54.127 54.000 0.211 0.000 0.835 140 D CB -0.256 40.758 40.800 0.358 0.000 0.966 140 D HN 0.055 nan 8.370 nan 0.000 0.476 141 L N 1.250 122.436 121.223 -0.061 0.000 1.963 141 L HA -0.210 4.124 4.340 -0.010 0.000 0.220 141 L C 2.339 179.170 176.870 -0.065 0.000 1.076 141 L CA 1.622 56.288 54.840 -0.290 0.000 0.772 141 L CB -1.307 40.533 42.059 -0.365 0.000 0.892 141 L HN -0.044 nan 8.230 nan 0.000 0.435 142 S N -0.531 115.159 115.700 -0.016 0.000 2.365 142 S HA -0.162 4.302 4.470 -0.010 0.000 0.225 142 S C 1.669 176.318 174.600 0.082 0.000 1.039 142 S CA 1.302 59.521 58.200 0.032 0.000 1.033 142 S CB -0.671 62.559 63.200 0.051 0.000 0.887 142 S HN 0.661 nan 8.310 nan 0.000 0.447 143 G N 0.295 109.173 108.800 0.131 0.000 2.985 143 G HA2 0.328 4.282 3.960 -0.010 0.000 0.209 143 G HA3 0.328 4.282 3.960 -0.010 0.000 0.209 143 G C 1.165 176.201 174.900 0.227 0.000 1.165 143 G CA 0.484 45.683 45.100 0.166 0.000 0.776 143 G HN 0.516 nan 8.290 nan 0.000 0.541 144 G N 1.127 110.081 108.800 0.256 0.000 2.679 144 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.217 144 G HA3 -0.316 3.638 3.960 -0.010 0.000 0.217 144 G C 1.669 176.690 174.900 0.202 0.000 1.267 144 G CA 1.381 46.695 45.100 0.357 0.000 0.799 144 G HN 0.391 nan 8.290 nan 0.000 0.606 145 Q N 0.024 119.892 119.800 0.114 0.000 2.002 145 Q HA -0.083 4.250 4.340 -0.010 0.000 0.204 145 Q C 3.040 179.040 176.000 0.001 0.000 0.988 145 Q CA 1.841 57.673 55.803 0.048 0.000 0.843 145 Q CB -1.029 27.733 28.738 0.040 0.000 0.908 145 Q HN 0.456 nan 8.270 nan 0.000 0.420 146 V N -0.382 119.542 119.914 0.017 0.000 2.222 146 V HA -0.346 3.768 4.120 -0.010 0.000 0.252 146 V C 2.182 178.248 176.094 -0.047 0.000 1.060 146 V CA 2.232 64.534 62.300 0.002 0.000 1.027 146 V CB -1.315 30.528 31.823 0.034 0.000 0.644 146 V HN 0.309 nan 8.190 nan 0.000 0.448 147 L N -0.206 120.978 121.223 -0.064 0.000 1.990 147 L HA -0.228 4.106 4.340 -0.010 0.000 0.213 147 L C 2.922 179.551 176.870 -0.401 0.000 1.072 147 L CA 2.490 57.219 54.840 -0.185 0.000 0.755 147 L CB -0.697 41.276 42.059 -0.144 0.000 0.889 147 L HN 0.390 nan 8.230 nan 0.000 0.432 148 K N 0.064 120.135 120.400 -0.548 0.000 2.034 148 K HA -0.281 4.033 4.320 -0.010 0.000 0.214 148 K C 2.347 178.817 176.600 -0.217 0.000 1.051 148 K CA 1.636 57.653 56.287 -0.450 0.000 0.931 148 K CB -0.095 32.294 32.500 -0.185 0.000 0.715 148 K HN 0.034 nan 8.250 nan 0.000 0.446 149 K N 1.311 121.630 120.400 -0.134 0.000 2.009 149 K HA -0.148 4.166 4.320 -0.010 0.000 0.210 149 K C 2.118 178.666 176.600 -0.086 0.000 1.049 149 K CA 1.706 57.944 56.287 -0.081 0.000 0.929 149 K CB -0.478 31.994 32.500 -0.047 0.000 0.714 149 K HN 0.267 nan 8.250 nan 0.000 0.440 150 I N 0.742 121.258 120.570 -0.089 0.000 2.353 150 I HA -0.211 3.953 4.170 -0.010 0.000 0.248 150 I C 2.473 178.527 176.117 -0.106 0.000 1.119 150 I CA 0.935 62.191 61.300 -0.072 0.000 1.417 150 I CB -0.382 37.592 38.000 -0.043 0.000 1.078 150 I HN 0.110 nan 8.210 nan 0.000 0.421 151 A N 1.577 124.298 122.820 -0.165 0.000 1.884 151 A HA -0.329 3.985 4.320 -0.010 0.000 0.219 151 A C 2.341 179.793 177.584 -0.220 0.000 1.197 151 A CA 2.423 54.305 52.037 -0.259 0.000 0.637 151 A CB -1.020 17.754 19.000 -0.376 0.000 0.827 151 A HN 0.651 nan 8.150 nan 0.000 0.450 152 Q N -0.443 119.265 119.800 -0.154 0.000 2.135 152 Q HA -0.237 4.097 4.340 -0.010 0.000 0.204 152 Q C 2.095 178.051 176.000 -0.073 0.000 0.981 152 Q CA 1.747 57.492 55.803 -0.097 0.000 0.856 152 Q CB -0.468 28.227 28.738 -0.072 0.000 0.902 152 Q HN 0.724 nan 8.270 nan 0.000 0.425 153 K N 1.194 121.552 120.400 -0.070 0.000 1.985 153 K HA -0.155 4.158 4.320 -0.010 0.000 0.210 153 K C 2.252 178.822 176.600 -0.050 0.000 1.047 153 K CA 1.344 57.602 56.287 -0.050 0.000 0.932 153 K CB -0.399 32.076 32.500 -0.041 0.000 0.716 153 K HN 0.240 nan 8.250 nan 0.000 0.439 154 A N 1.233 124.014 122.820 -0.065 0.000 1.917 154 A HA -0.145 4.168 4.320 -0.010 0.000 0.219 154 A C 1.687 179.238 177.584 -0.054 0.000 1.182 154 A CA 1.982 53.984 52.037 -0.058 0.000 0.633 154 A CB -0.443 18.517 19.000 -0.067 0.000 0.819 154 A HN 0.468 nan 8.150 nan 0.000 0.448 155 L N -1.941 119.239 121.223 -0.072 0.000 3.202 155 L HA 0.280 4.614 4.340 -0.010 0.000 0.278 155 L C -0.332 176.545 176.870 0.012 0.000 1.268 155 L CA -0.394 54.428 54.840 -0.030 0.000 1.034 155 L CB -0.475 41.553 42.059 -0.052 0.000 1.407 155 L HN 0.278 nan 8.230 nan 0.000 0.581 156 D N 1.066 121.460 120.400 -0.008 0.000 3.421 156 D HA -0.271 4.363 4.640 -0.010 0.000 0.191 156 D C -0.006 176.310 176.300 0.027 0.000 1.267 156 D CA 0.688 54.689 54.000 0.001 0.000 0.702 156 D CB -0.734 40.066 40.800 -0.001 0.000 0.925 156 D HN 0.493 nan 8.370 nan 0.000 0.424 157 L N 0.222 121.467 121.223 0.037 0.000 2.516 157 L HA 0.065 4.399 4.340 -0.010 0.000 0.288 157 L C -0.630 176.254 176.870 0.024 0.000 1.246 157 L CA -1.097 53.778 54.840 0.059 0.000 0.844 157 L CB -0.514 41.546 42.059 0.002 0.000 1.106 157 L HN 0.213 nan 8.230 nan 0.000 0.509 158 P HA 0.037 nan 4.420 nan 0.000 0.288 158 P C -0.227 177.058 177.300 -0.025 0.000 1.291 158 P CA -0.527 62.584 63.100 0.018 0.000 0.766 158 P CB 0.256 31.983 31.700 0.046 0.000 1.242 159 S N -1.759 113.924 115.700 -0.027 0.000 3.864 159 S HA 0.061 4.525 4.470 -0.010 0.000 0.202 159 S C 1.278 175.836 174.600 -0.071 0.000 1.402 159 S CA -0.034 58.136 58.200 -0.049 0.000 1.072 159 S CB -1.545 61.635 63.200 -0.034 0.000 1.383 159 S HN 0.482 nan 8.310 nan 0.000 0.458 160 S N 1.471 117.098 115.700 -0.122 0.000 2.335 160 S HA 0.334 4.798 4.470 -0.010 0.000 0.217 160 S C 1.821 176.286 174.600 -0.225 0.000 1.032 160 S CA 0.559 58.649 58.200 -0.184 0.000 0.985 160 S CB -1.191 61.759 63.200 -0.417 0.000 0.896 160 S HN 1.587 nan 8.310 nan 0.000 0.445 161 G N 1.455 110.088 108.800 -0.278 0.000 2.144 161 G HA2 -0.138 3.816 3.960 -0.010 0.000 0.218 161 G HA3 -0.138 3.816 3.960 -0.010 0.000 0.218 161 G C -0.263 174.463 174.900 -0.289 0.000 0.988 161 G CA 0.141 45.108 45.100 -0.221 0.000 0.659 161 G HN 0.904 nan 8.290 nan 0.000 0.522 162 E N -2.427 117.460 120.200 -0.521 0.000 2.445 162 E HA 0.640 4.984 4.350 -0.010 0.000 0.279 162 E C 0.744 176.757 176.600 -0.979 0.000 1.018 162 E CA -0.808 55.246 56.400 -0.576 0.000 0.816 162 E CB 1.290 30.717 29.700 -0.455 0.000 1.356 162 E HN 1.539 nan 8.360 nan 0.000 0.462 163 G N 0.105 108.568 108.800 -0.562 0.000 2.259 163 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.217 163 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.217 163 G C 0.477 175.563 174.900 0.309 0.000 1.001 163 G CA 0.152 45.035 45.100 -0.362 0.000 0.627 163 G HN 0.384 nan 8.290 nan 0.000 0.501 164 L N 0.759 122.086 121.223 0.172 0.000 3.069 164 L HA 0.514 4.848 4.340 -0.010 0.000 0.271 164 L C 2.438 179.495 176.870 0.313 0.000 1.201 164 L CA 0.610 55.694 54.840 0.405 0.000 1.015 164 L CB 0.543 42.779 42.059 0.295 0.000 1.371 164 L HN 0.296 nan 8.230 nan 0.000 0.574 165 A N 0.307 123.210 122.820 0.138 0.000 2.125 165 A HA -0.225 4.089 4.320 -0.010 0.000 0.219 165 A C 1.937 179.494 177.584 -0.046 0.000 1.156 165 A CA 1.032 53.084 52.037 0.026 0.000 0.671 165 A CB -0.540 18.439 19.000 -0.035 0.000 0.794 165 A HN 0.493 nan 8.150 nan 0.000 0.459 166 F N -0.566 119.292 119.950 -0.152 0.000 2.333 166 F HA -0.077 4.444 4.527 -0.011 0.000 0.300 166 F C 1.209 176.681 175.800 -0.546 0.000 1.083 166 F CA 1.117 58.867 58.000 -0.417 0.000 1.395 166 F CB -0.196 38.515 39.000 -0.482 0.000 1.056 166 F HN 0.207 nan 8.300 nan 0.000 0.529 167 F N -0.020 119.821 119.950 -0.181 0.000 2.765 167 F HA 0.169 4.690 4.527 -0.009 0.000 0.302 167 F C 0.688 176.386 175.800 -0.169 0.000 1.111 167 F CA 0.204 58.093 58.000 -0.186 0.000 1.359 167 F CB -0.470 38.577 39.000 0.077 0.000 1.097 167 F HN -0.317 nan 8.300 nan 0.000 0.577 168 T N 0.525 114.997 114.554 -0.138 0.000 2.779 168 T HA 0.343 4.687 4.350 -0.010 0.000 0.280 168 T C -0.729 173.789 174.700 -0.302 0.000 0.987 168 T CA -0.250 61.793 62.100 -0.096 0.000 0.966 168 T CB 0.678 69.519 68.868 -0.045 0.000 0.933 168 T HN -0.206 nan 8.240 nan 0.000 0.442 169 F N 4.901 124.751 119.950 -0.166 0.000 2.300 169 F HA 0.302 4.823 4.527 -0.010 0.000 0.364 169 F C -1.232 174.472 175.800 -0.159 0.000 1.090 169 F CA -2.400 55.477 58.000 -0.205 0.000 1.200 169 F CB 1.111 39.950 39.000 -0.269 0.000 1.493 169 F HN 0.417 nan 8.300 nan 0.000 0.518 170 P HA -0.162 nan 4.420 nan 0.000 0.219 170 P C 0.148 177.436 177.300 -0.021 0.000 1.146 170 P CA 1.427 64.512 63.100 -0.024 0.000 0.808 170 P CB 0.210 31.886 31.700 -0.041 0.000 0.779 171 N N -0.647 118.036 118.700 -0.029 0.000 2.295 171 N HA 0.213 4.947 4.740 -0.010 0.000 0.221 171 N C 0.061 175.522 175.510 -0.081 0.000 1.129 171 N CA -0.171 52.855 53.050 -0.040 0.000 0.836 171 N CB 0.093 38.560 38.487 -0.034 0.000 1.040 171 N HN 0.180 nan 8.380 nan 0.000 0.494 172 I N 0.419 120.932 120.570 -0.095 0.000 2.447 172 I HA 0.278 4.442 4.170 -0.010 0.000 0.287 172 I C 0.699 176.774 176.117 -0.069 0.000 1.023 172 I CA -0.451 60.758 61.300 -0.153 0.000 1.083 172 I CB 1.876 39.670 38.000 -0.343 0.000 1.245 172 I HN 0.012 nan 8.210 nan 0.000 0.434 173 A N 4.424 127.223 122.820 -0.035 0.000 1.898 173 A HA 0.035 4.349 4.320 -0.010 0.000 0.214 173 A C 0.917 178.493 177.584 -0.013 0.000 1.183 173 A CA 1.110 53.139 52.037 -0.014 0.000 0.622 173 A CB -0.018 18.982 19.000 0.001 0.000 0.824 173 A HN 0.679 nan 8.150 nan 0.000 0.444 174 S N -2.415 113.280 115.700 -0.009 0.000 2.614 174 S HA 0.649 5.113 4.470 -0.010 0.000 0.288 174 S C 0.494 175.090 174.600 -0.006 0.000 1.137 174 S CA 0.008 58.204 58.200 -0.006 0.000 0.992 174 S CB 1.704 64.907 63.200 0.006 0.000 1.026 174 S HN 0.922 nan 8.310 nan 0.000 0.486 175 A N 3.482 126.281 122.820 -0.036 0.000 1.933 175 A HA 0.016 4.330 4.320 -0.010 0.000 0.218 175 A C 2.038 179.626 177.584 0.008 0.000 1.175 175 A CA 2.224 54.230 52.037 -0.052 0.000 0.628 175 A CB -1.611 17.331 19.000 -0.096 0.000 0.814 175 A HN 0.890 nan 8.150 nan 0.000 0.444 176 T N 0.143 114.700 114.554 0.005 0.000 2.622 176 T HA -0.167 4.177 4.350 -0.010 0.000 0.266 176 T C 1.943 176.650 174.700 0.012 0.000 1.047 176 T CA 1.883 63.988 62.100 0.009 0.000 1.159 176 T CB -0.228 68.644 68.868 0.006 0.000 0.863 176 T HN 0.544 nan 8.240 nan 0.000 0.422 177 K N 0.066 120.476 120.400 0.017 0.000 2.211 177 K HA 0.072 4.386 4.320 -0.010 0.000 0.203 177 K C 1.922 178.518 176.600 -0.006 0.000 1.050 177 K CA 0.696 56.987 56.287 0.006 0.000 0.945 177 K CB -0.270 32.237 32.500 0.013 0.000 0.732 177 K HN 0.247 nan 8.250 nan 0.000 0.451 178 F N 2.240 122.121 119.950 -0.115 0.000 2.146 178 F HA -0.168 4.353 4.527 -0.010 0.000 0.298 178 F C 1.702 177.414 175.800 -0.146 0.000 1.096 178 F CA 1.513 59.406 58.000 -0.179 0.000 1.275 178 F CB 0.143 38.997 39.000 -0.244 0.000 1.008 178 F HN -0.163 nan 8.300 nan 0.000 0.480 179 K N -0.091 120.288 120.400 -0.034 0.000 2.097 179 K HA -0.193 4.120 4.320 -0.010 0.000 0.206 179 K C 2.000 178.563 176.600 -0.061 0.000 1.049 179 K CA 1.649 57.905 56.287 -0.052 0.000 0.933 179 K CB -0.367 32.139 32.500 0.011 0.000 0.717 179 K HN 0.467 nan 8.250 nan 0.000 0.442 180 Q N 0.753 120.514 119.800 -0.065 0.000 2.050 180 Q HA -0.172 4.162 4.340 -0.010 0.000 0.202 180 Q C 2.222 178.163 176.000 -0.100 0.000 0.980 180 Q CA 1.227 56.998 55.803 -0.053 0.000 0.840 180 Q CB -0.262 28.453 28.738 -0.038 0.000 0.898 180 Q HN 0.176 nan 8.270 nan 0.000 0.424 181 L N -0.374 120.734 121.223 -0.192 0.000 2.017 181 L HA -0.206 4.128 4.340 -0.010 0.000 0.208 181 L C 2.130 178.823 176.870 -0.294 0.000 1.073 181 L CA 1.813 56.501 54.840 -0.253 0.000 0.745 181 L CB -0.758 41.081 42.059 -0.366 0.000 0.894 181 L HN 0.166 nan 8.230 nan 0.000 0.432 182 Y N 0.403 120.350 120.300 -0.588 0.000 2.114 182 Y HA -0.228 4.315 4.550 -0.011 0.000 0.284 182 Y C 2.770 178.589 175.900 -0.135 0.000 1.143 182 Y CA 2.020 59.858 58.100 -0.436 0.000 1.135 182 Y CB -0.145 38.011 38.460 -0.506 0.000 0.980 182 Y HN 0.139 nan 8.280 nan 0.000 0.499 183 R N -0.689 119.869 120.500 0.097 0.000 2.096 183 R HA -0.237 4.096 4.340 -0.010 0.000 0.240 183 R C 2.655 178.940 176.300 -0.025 0.000 1.139 183 R CA 1.716 57.860 56.100 0.074 0.000 0.952 183 R CB -0.868 29.478 30.300 0.076 0.000 0.854 183 R HN 0.354 nan 8.270 nan 0.000 0.436 184 S N 0.500 116.168 115.700 -0.053 0.000 2.370 184 S HA -0.135 4.329 4.470 -0.010 0.000 0.226 184 S C 1.969 176.525 174.600 -0.074 0.000 1.033 184 S CA 1.013 59.179 58.200 -0.056 0.000 1.011 184 S CB -0.021 63.147 63.200 -0.054 0.000 0.852 184 S HN 0.208 nan 8.310 nan 0.000 0.457 185 R N 0.358 120.791 120.500 -0.110 0.000 2.115 185 R HA 0.140 4.474 4.340 -0.010 0.000 0.226 185 R C 2.388 178.589 176.300 -0.165 0.000 1.100 185 R CA 1.091 57.114 56.100 -0.129 0.000 0.980 185 R CB -0.833 29.391 30.300 -0.126 0.000 0.875 185 R HN 0.531 nan 8.270 nan 0.000 0.445 186 M N 0.953 120.441 119.600 -0.186 0.000 2.117 186 M HA -0.136 4.338 4.480 -0.010 0.000 0.262 186 M C 1.156 177.407 176.300 -0.083 0.000 1.065 186 M CA 1.444 56.662 55.300 -0.137 0.000 1.114 186 M CB -0.274 32.279 32.600 -0.079 0.000 1.361 186 M HN 0.022 nan 8.290 nan 0.000 0.408 187 N N 0.002 118.663 118.700 -0.065 0.000 2.573 187 N HA -0.083 4.651 4.740 -0.010 0.000 0.187 187 N C 1.590 177.072 175.510 -0.046 0.000 1.107 187 N CA 1.284 54.306 53.050 -0.047 0.000 0.918 187 N CB -0.368 38.098 38.487 -0.035 0.000 0.966 187 N HN 0.367 nan 8.380 nan 0.000 0.448 188 S N -0.527 115.138 115.700 -0.058 0.000 2.548 188 S HA 0.112 4.576 4.470 -0.010 0.000 0.215 188 S C 0.550 175.121 174.600 -0.048 0.000 0.976 188 S CA -0.407 57.763 58.200 -0.050 0.000 0.908 188 S CB 0.044 63.211 63.200 -0.055 0.000 0.781 188 S HN -0.075 nan 8.310 nan 0.000 0.519 189 L N 2.956 124.147 121.223 -0.053 0.000 2.453 189 L HA 0.425 4.758 4.340 -0.010 0.000 0.272 189 L C 0.379 177.234 176.870 -0.025 0.000 1.182 189 L CA 0.480 55.296 54.840 -0.040 0.000 0.858 189 L CB 0.392 42.427 42.059 -0.040 0.000 1.120 189 L HN 0.359 nan 8.230 nan 0.000 0.474 190 E N 5.178 125.369 120.200 -0.016 0.000 2.179 190 E HA 0.699 5.043 4.350 -0.010 0.000 0.275 190 E C -0.716 175.884 176.600 -0.001 0.000 0.945 190 E CA -0.468 55.926 56.400 -0.009 0.000 0.792 190 E CB 1.946 31.641 29.700 -0.008 0.000 1.125 190 E HN 0.557 nan 8.360 nan 0.000 0.397 191 M N -0.950 118.650 119.600 -0.000 0.000 2.562 191 M HA 0.317 4.791 4.480 -0.010 0.000 0.281 191 M C -0.276 176.027 176.300 0.004 0.000 1.195 191 M CA -1.141 54.163 55.300 0.006 0.000 0.888 191 M CB 1.357 33.962 32.600 0.010 0.000 1.731 191 M HN 0.347 nan 8.290 nan 0.000 0.493 192 T N -1.660 112.899 114.554 0.007 0.000 2.795 192 T HA 0.244 4.588 4.350 -0.010 0.000 0.314 192 T C -2.128 172.574 174.700 0.004 0.000 1.069 192 T CA -0.663 61.440 62.100 0.005 0.000 1.071 192 T CB -0.196 68.676 68.868 0.007 0.000 0.988 192 T HN 0.555 nan 8.240 nan 0.000 0.543 193 P HA -0.028 nan 4.420 nan 0.000 0.216 193 P C 1.755 179.057 177.300 0.003 0.000 1.153 193 P CA 1.490 64.591 63.100 0.000 0.000 0.848 193 P CB -0.374 31.326 31.700 -0.000 0.000 0.787 194 A N -0.525 122.298 122.820 0.005 0.000 1.883 194 A HA -0.183 4.130 4.320 -0.010 0.000 0.217 194 A C 2.401 179.993 177.584 0.012 0.000 1.186 194 A CA 1.948 53.990 52.037 0.008 0.000 0.624 194 A CB -1.747 17.258 19.000 0.009 0.000 0.822 194 A HN 0.029 nan 8.150 nan 0.000 0.444 195 V N 0.046 119.969 119.914 0.014 0.000 2.287 195 V HA -0.288 3.826 4.120 -0.010 0.000 0.248 195 V C 2.701 178.806 176.094 0.019 0.000 1.053 195 V CA 2.481 64.793 62.300 0.021 0.000 1.027 195 V CB -0.751 31.086 31.823 0.023 0.000 0.646 195 V HN 0.724 nan 8.190 nan 0.000 0.447 196 R N -0.317 120.189 120.500 0.010 0.000 2.120 196 R HA -0.236 4.098 4.340 -0.010 0.000 0.234 196 R C 2.264 178.565 176.300 0.001 0.000 1.123 196 R CA 1.787 57.889 56.100 0.003 0.000 0.975 196 R CB -0.196 30.101 30.300 -0.005 0.000 0.866 196 R HN 0.479 nan 8.270 nan 0.000 0.446 197 Q N 0.576 120.378 119.800 0.004 0.000 2.187 197 Q HA -0.042 4.291 4.340 -0.010 0.000 0.199 197 Q C 1.750 177.756 176.000 0.010 0.000 0.957 197 Q CA 1.464 57.268 55.803 0.003 0.000 0.857 197 Q CB 0.070 28.809 28.738 0.002 0.000 0.929 197 Q HN 0.355 nan 8.270 nan 0.000 0.453 198 R N -0.598 119.912 120.500 0.018 0.000 2.073 198 R HA -0.086 4.248 4.340 -0.010 0.000 0.234 198 R C 2.223 178.544 176.300 0.034 0.000 1.134 198 R CA 1.615 57.732 56.100 0.028 0.000 0.952 198 R CB -0.893 29.428 30.300 0.036 0.000 0.850 198 R HN 0.145 nan 8.270 nan 0.000 0.433 199 V N 2.076 122.009 119.914 0.033 0.000 2.287 199 V HA -0.249 3.864 4.120 -0.010 0.000 0.248 199 V C 2.481 178.585 176.094 0.017 0.000 1.053 199 V CA 1.603 63.925 62.300 0.036 0.000 1.027 199 V CB -0.472 31.369 31.823 0.029 0.000 0.646 199 V HN 0.208 nan 8.190 nan 0.000 0.447 200 I N 0.124 120.694 120.570 0.000 0.000 2.208 200 I HA -0.190 3.974 4.170 -0.010 0.000 0.245 200 I C 2.589 178.710 176.117 0.008 0.000 1.097 200 I CA 1.617 62.911 61.300 -0.009 0.000 1.363 200 I CB -1.367 36.623 38.000 -0.017 0.000 1.051 200 I HN 0.426 nan 8.210 nan 0.000 0.413 201 E N 0.398 120.605 120.200 0.012 0.000 2.107 201 E HA -0.223 4.120 4.350 -0.010 0.000 0.191 201 E C 2.026 178.641 176.600 0.024 0.000 0.982 201 E CA 0.751 57.160 56.400 0.016 0.000 0.809 201 E CB -0.200 29.509 29.700 0.016 0.000 0.756 201 E HN 0.427 nan 8.360 nan 0.000 0.459 202 E N 1.431 121.648 120.200 0.028 0.000 2.118 202 E HA -0.147 4.197 4.350 -0.010 0.000 0.195 202 E C 1.879 178.441 176.600 -0.063 0.000 0.992 202 E CA 1.353 57.762 56.400 0.015 0.000 0.804 202 E CB -0.255 29.481 29.700 0.060 0.000 0.741 202 E HN 0.221 nan 8.360 nan 0.000 0.458 203 A N 0.550 123.372 122.820 0.003 0.000 1.877 203 A HA -0.235 4.078 4.320 -0.010 0.000 0.216 203 A C 2.096 179.809 177.584 0.214 0.000 1.186 203 A CA 1.971 54.069 52.037 0.102 0.000 0.620 203 A CB -0.481 18.623 19.000 0.173 0.000 0.822 203 A HN 0.210 nan 8.150 nan 0.000 0.443 204 K N -0.774 119.705 120.400 0.131 0.000 2.063 204 K HA -0.107 4.207 4.320 -0.010 0.000 0.208 204 K C 2.121 178.784 176.600 0.107 0.000 1.048 204 K CA 1.907 58.260 56.287 0.109 0.000 0.928 204 K CB -0.426 32.086 32.500 0.019 0.000 0.713 204 K HN 0.529 nan 8.250 nan 0.000 0.442 205 T N 0.871 115.451 114.554 0.043 0.000 2.684 205 T HA -0.191 4.153 4.350 -0.010 0.000 0.267 205 T C 1.975 176.652 174.700 -0.038 0.000 1.036 205 T CA 1.389 63.494 62.100 0.009 0.000 1.148 205 T CB -0.404 68.478 68.868 0.024 0.000 0.863 205 T HN 0.340 nan 8.240 nan 0.000 0.436 206 A N 0.964 123.730 122.820 -0.091 0.000 1.917 206 A HA -0.097 4.216 4.320 -0.010 0.000 0.219 206 A C 2.030 179.499 177.584 -0.191 0.000 1.182 206 A CA 1.575 53.494 52.037 -0.196 0.000 0.633 206 A CB -1.146 17.654 19.000 -0.333 0.000 0.819 206 A HN 0.470 nan 8.150 nan 0.000 0.448 207 F N -0.260 119.618 119.950 -0.120 0.000 2.134 207 F HA -0.116 4.406 4.527 -0.010 0.000 0.299 207 F C 2.125 177.853 175.800 -0.120 0.000 1.097 207 F CA 1.599 59.546 58.000 -0.089 0.000 1.264 207 F CB -0.266 38.710 39.000 -0.039 0.000 1.001 207 F HN 0.108 nan 8.300 nan 0.000 0.479 208 L N -0.797 120.461 121.223 0.058 0.000 2.109 208 L HA -0.200 4.134 4.340 -0.010 0.000 0.207 208 L C 2.288 179.076 176.870 -0.136 0.000 1.086 208 L CA 0.871 55.698 54.840 -0.021 0.000 0.760 208 L CB -0.728 41.321 42.059 -0.017 0.000 0.910 208 L HN 0.131 nan 8.230 nan 0.000 0.437 209 L N -0.276 120.793 121.223 -0.257 0.000 2.079 209 L HA -0.226 4.107 4.340 -0.010 0.000 0.210 209 L C 2.441 178.995 176.870 -0.527 0.000 1.081 209 L CA 1.126 55.697 54.840 -0.448 0.000 0.752 209 L CB -0.604 41.001 42.059 -0.757 0.000 0.896 209 L HN 0.401 nan 8.230 nan 0.000 0.433 210 N N 0.207 118.611 118.700 -0.493 0.000 2.142 210 N HA -0.115 4.618 4.740 -0.010 0.000 0.186 210 N C 1.949 177.245 175.510 -0.357 0.000 1.023 210 N CA 1.338 54.117 53.050 -0.452 0.000 0.852 210 N CB -0.027 38.344 38.487 -0.193 0.000 0.998 210 N HN 0.317 nan 8.380 nan 0.000 0.424 211 I N 1.790 122.299 120.570 -0.102 0.000 2.179 211 I HA -0.296 3.868 4.170 -0.010 0.000 0.242 211 I C 2.363 178.456 176.117 -0.041 0.000 1.088 211 I CA 1.208 62.518 61.300 0.018 0.000 1.357 211 I CB -0.320 37.707 38.000 0.045 0.000 1.051 211 I HN 0.144 nan 8.210 nan 0.000 0.409 212 Q N 0.194 119.933 119.800 -0.103 0.000 2.096 212 Q HA -0.261 4.073 4.340 -0.010 0.000 0.204 212 Q C 2.279 178.207 176.000 -0.120 0.000 0.982 212 Q CA 1.630 57.377 55.803 -0.093 0.000 0.850 212 Q CB -0.362 28.312 28.738 -0.107 0.000 0.901 212 Q HN 0.391 nan 8.270 nan 0.000 0.422 213 L N -0.094 120.980 121.223 -0.248 0.000 2.017 213 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 213 L C 1.797 178.548 176.870 -0.199 0.000 1.073 213 L CA 1.815 56.477 54.840 -0.297 0.000 0.745 213 L CB -0.534 41.217 42.059 -0.512 0.000 0.894 213 L HN 0.075 nan 8.230 nan 0.000 0.432 214 F N 0.296 120.246 119.950 0.000 0.000 2.259 214 F HA -0.033 4.487 4.527 -0.010 0.000 0.298 214 F C 2.436 178.236 175.800 0.000 0.000 1.088 214 F CA 1.044 59.044 58.000 0.000 0.000 1.358 214 F CB -0.915 38.083 39.000 -0.004 0.000 1.040 214 F HN 0.199 nan 8.300 nan 0.000 0.505 215 E N 0.206 120.493 120.200 0.143 0.000 2.058 215 E HA -0.264 4.080 4.350 -0.010 0.000 0.194 215 E C 2.190 178.822 176.600 0.053 0.000 0.997 215 E CA 1.477 57.925 56.400 0.080 0.000 0.801 215 E CB -0.333 29.395 29.700 0.046 0.000 0.746 215 E HN 0.454 nan 8.360 nan 0.000 0.450 216 E N 0.835 121.054 120.200 0.031 0.000 2.118 216 E HA -0.226 4.118 4.350 -0.010 0.000 0.195 216 E C 2.126 178.752 176.600 0.043 0.000 0.992 216 E CA 0.857 57.271 56.400 0.022 0.000 0.804 216 E CB -0.012 29.686 29.700 -0.004 0.000 0.741 216 E HN 0.246 nan 8.360 nan 0.000 0.458 217 L N 0.462 121.729 121.223 0.073 0.000 2.027 217 L HA -0.182 4.152 4.340 -0.010 0.000 0.206 217 L C 2.877 179.784 176.870 0.062 0.000 1.074 217 L CA 0.991 55.885 54.840 0.089 0.000 0.745 217 L CB -0.537 41.613 42.059 0.152 0.000 0.898 217 L HN 0.203 nan 8.230 nan 0.000 0.433 218 Q N -0.020 119.816 119.800 0.061 0.000 2.170 218 Q HA -0.229 4.105 4.340 -0.010 0.000 0.203 218 Q C 2.045 178.030 176.000 -0.026 0.000 0.976 218 Q CA 1.268 57.085 55.803 0.023 0.000 0.858 218 Q CB -0.107 28.651 28.738 0.033 0.000 0.907 218 Q HN 0.485 nan 8.270 nan 0.000 0.433 219 E N 0.722 120.907 120.200 -0.025 0.000 2.058 219 E HA -0.183 4.161 4.350 -0.010 0.000 0.194 219 E C 2.084 178.588 176.600 -0.160 0.000 0.997 219 E CA 0.829 57.175 56.400 -0.090 0.000 0.801 219 E CB -0.227 29.459 29.700 -0.022 0.000 0.746 219 E HN 0.354 nan 8.360 nan 0.000 0.450 220 L N 0.426 121.641 121.223 -0.014 0.000 2.127 220 L HA -0.164 4.170 4.340 -0.010 0.000 0.211 220 L C 2.526 179.420 176.870 0.040 0.000 1.089 220 L CA 0.809 55.692 54.840 0.071 0.000 0.757 220 L CB -0.205 41.909 42.059 0.092 0.000 0.899 220 L HN 0.193 nan 8.230 nan 0.000 0.434 221 L N -0.716 120.497 121.223 -0.017 0.000 2.591 221 L HA 0.016 4.350 4.340 -0.010 0.000 0.228 221 L C 0.869 177.710 176.870 -0.049 0.000 1.133 221 L CA 0.328 55.165 54.840 -0.006 0.000 0.880 221 L CB -0.135 41.927 42.059 0.005 0.000 1.033 221 L HN 0.299 nan 8.230 nan 0.000 0.450 222 T N -4.808 109.648 114.554 -0.164 0.000 3.584 222 T HA 0.302 4.646 4.350 -0.010 0.000 0.259 222 T C 0.192 174.743 174.700 -0.248 0.000 1.009 222 T CA -0.614 61.386 62.100 -0.167 0.000 1.103 222 T CB -0.140 68.638 68.868 -0.150 0.000 1.099 222 T HN -0.009 nan 8.240 nan 0.000 0.539 223 H N 0.000 119.079 119.070 0.015 0.000 2.539 223 H HA 0.000 4.550 4.556 -0.011 0.000 0.296 223 H CA 0.000 56.056 56.048 0.013 0.000 1.023 223 H CB 0.000 29.770 29.762 0.014 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496