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 1yhu_1_N DATA FIRST_RESID 1 DATA SEQUENCE DYVcGPLQRL KVKRQWAEAY GSGNSREEFG HFIWSHVFQH SPAARDMFKR DATA SEQUENCE VRGDNIHTPA FRAHATRVLG GLDMCIALLD DEPVLNTQLA HLAKQHETRG DATA SEQUENCE VEAAHYDTVN HAVMMGVENV IGSEVFDQDA WKPcLNVITN GIQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.100 176.300 -0.333 0.000 2.045 1 D CA 0.000 53.760 54.000 -0.400 0.000 0.868 1 D CB 0.000 40.619 40.800 -0.301 0.000 0.688 2 Y N -2.508 117.785 120.300 -0.011 0.000 2.942 2 Y HA 0.562 5.112 4.550 -0.000 0.000 0.254 2 Y C 0.116 176.003 175.900 -0.021 0.000 2.044 2 Y CA -1.386 56.706 58.100 -0.012 0.000 1.022 2 Y CB 0.099 38.555 38.460 -0.007 0.000 2.648 2 Y HN -0.215 nan 8.280 nan 0.000 0.369 3 V N 0.100 120.151 119.914 0.227 0.000 3.677 3 V HA -0.238 3.882 4.120 -0.000 0.000 0.479 3 V C 0.214 176.330 176.094 0.037 0.000 0.682 3 V CA -0.225 62.111 62.300 0.059 0.000 1.977 3 V CB -1.499 30.371 31.823 0.078 0.000 2.402 3 V HN 1.204 nan 8.190 nan 0.000 0.501 4 c N 7.675 126.272 118.600 -0.005 0.000 2.896 4 c HA 0.547 5.117 4.570 -0.000 0.000 0.499 4 c C 1.570 175.636 174.090 -0.041 0.000 1.022 4 c CA 0.049 56.358 56.329 -0.032 0.000 1.127 4 c CB -2.065 40.414 42.510 -0.051 0.000 1.452 4 c HN 1.360 nan 8.230 nan 0.000 0.580 5 G N 5.332 114.115 108.800 -0.028 0.000 2.667 5 G HA2 0.298 4.258 3.960 -0.000 0.000 0.250 5 G HA3 0.298 4.258 3.960 -0.000 0.000 0.250 5 G C -0.722 174.152 174.900 -0.043 0.000 1.212 5 G CA -0.460 44.622 45.100 -0.029 0.000 0.874 5 G HN 0.468 nan 8.290 nan 0.000 0.561 6 P HA -0.126 nan 4.420 nan 0.000 0.218 6 P C 1.894 179.168 177.300 -0.045 0.000 1.148 6 P CA 1.075 64.151 63.100 -0.041 0.000 0.822 6 P CB 0.204 31.886 31.700 -0.030 0.000 0.784 7 L N -0.537 120.663 121.223 -0.039 0.000 2.072 7 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 7 L C 2.947 179.782 176.870 -0.058 0.000 1.079 7 L CA 1.189 56.005 54.840 -0.040 0.000 0.752 7 L CB -1.047 40.995 42.059 -0.028 0.000 0.906 7 L HN -0.032 nan 8.230 nan 0.000 0.436 8 Q N 0.452 120.213 119.800 -0.066 0.000 2.135 8 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 8 Q C 2.131 178.042 176.000 -0.148 0.000 0.981 8 Q CA 1.360 57.104 55.803 -0.098 0.000 0.856 8 Q CB -0.511 28.176 28.738 -0.085 0.000 0.902 8 Q HN 0.553 nan 8.270 nan 0.000 0.425 9 R N 0.536 120.960 120.500 -0.127 0.000 2.070 9 R HA 0.005 4.345 4.340 -0.000 0.000 0.233 9 R C 2.644 178.861 176.300 -0.138 0.000 1.137 9 R CA 0.948 56.957 56.100 -0.152 0.000 0.945 9 R CB -0.545 29.688 30.300 -0.111 0.000 0.845 9 R HN 0.206 nan 8.270 nan 0.000 0.430 10 L N 1.087 122.257 121.223 -0.089 0.000 2.043 10 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 10 L C 2.628 179.461 176.870 -0.062 0.000 1.075 10 L CA 1.461 56.266 54.840 -0.059 0.000 0.752 10 L CB -0.449 41.588 42.059 -0.037 0.000 0.891 10 L HN 0.134 nan 8.230 nan 0.000 0.432 11 K N 0.331 120.682 120.400 -0.083 0.000 2.002 11 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 11 K C 1.808 178.335 176.600 -0.122 0.000 1.048 11 K CA 1.759 58.004 56.287 -0.071 0.000 0.930 11 K CB -0.606 31.848 32.500 -0.078 0.000 0.714 11 K HN 0.044 nan 8.250 nan 0.000 0.438 12 V N 1.484 121.206 119.914 -0.320 0.000 2.332 12 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 12 V C 2.267 178.196 176.094 -0.275 0.000 1.055 12 V CA 2.166 64.073 62.300 -0.655 0.000 1.038 12 V CB -0.513 30.712 31.823 -0.997 0.000 0.651 12 V HN 0.363 nan 8.190 nan 0.000 0.450 13 K N -0.191 120.120 120.400 -0.149 0.000 2.020 13 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 13 K C 2.438 179.119 176.600 0.136 0.000 1.050 13 K CA 2.113 58.406 56.287 0.010 0.000 0.929 13 K CB -0.298 32.197 32.500 -0.009 0.000 0.714 13 K HN 0.314 nan 8.250 nan 0.000 0.443 14 R N 1.161 121.714 120.500 0.089 0.000 2.066 14 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 14 R C 2.259 178.667 176.300 0.180 0.000 1.131 14 R CA 1.602 57.771 56.100 0.115 0.000 0.955 14 R CB 0.018 30.362 30.300 0.073 0.000 0.851 14 R HN 0.269 nan 8.270 nan 0.000 0.432 15 Q N -0.526 119.426 119.800 0.253 0.000 2.124 15 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 15 Q C 1.853 178.153 176.000 0.500 0.000 0.977 15 Q CA 1.517 57.557 55.803 0.396 0.000 0.850 15 Q CB -0.315 28.811 28.738 0.646 0.000 0.901 15 Q HN 0.572 nan 8.270 nan 0.000 0.429 16 W N 1.288 122.853 121.300 0.441 0.000 2.335 16 W HA -0.243 4.416 4.660 -0.000 0.000 0.311 16 W C 1.996 178.655 176.519 0.233 0.000 1.213 16 W CA 1.608 59.218 57.345 0.441 0.000 1.274 16 W CB -0.225 29.424 29.460 0.315 0.000 1.148 16 W HN 0.149 nan 8.180 nan 0.000 0.498 17 A N 0.786 123.714 122.820 0.180 0.000 1.884 17 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 17 A C 1.982 179.507 177.584 -0.097 0.000 1.197 17 A CA 2.360 54.417 52.037 0.034 0.000 0.637 17 A CB -1.391 17.672 19.000 0.105 0.000 0.827 17 A HN 0.544 nan 8.150 nan 0.000 0.450 18 E N -0.653 119.513 120.200 -0.057 0.000 2.077 18 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 18 E C 2.238 178.674 176.600 -0.273 0.000 0.989 18 E CA 0.993 57.322 56.400 -0.119 0.000 0.800 18 E CB -0.229 29.438 29.700 -0.055 0.000 0.746 18 E HN 0.578 nan 8.360 nan 0.000 0.452 19 A N 0.265 122.860 122.820 -0.374 0.000 1.898 19 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 19 A C 1.785 178.731 177.584 -1.065 0.000 1.181 19 A CA 1.027 52.606 52.037 -0.763 0.000 0.620 19 A CB -0.680 17.844 19.000 -0.794 0.000 0.819 19 A HN 0.474 nan 8.150 nan 0.000 0.442 20 Y N 1.562 121.198 120.300 -1.107 0.000 2.542 20 Y HA 0.303 4.853 4.550 -0.000 0.000 0.326 20 Y C 1.632 177.253 175.900 -0.464 0.000 1.218 20 Y CA -0.261 57.316 58.100 -0.871 0.000 1.277 20 Y CB -1.190 36.609 38.460 -1.101 0.000 1.064 20 Y HN 0.490 nan 8.280 nan 0.000 0.499 21 G N 0.209 108.762 108.800 -0.413 0.000 2.551 21 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.383 21 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.383 21 G C 1.345 176.110 174.900 -0.225 0.000 1.370 21 G CA 0.799 45.726 45.100 -0.289 0.000 0.940 21 G HN 0.408 nan 8.290 nan 0.000 0.524 22 S N -0.720 114.870 115.700 -0.184 0.000 2.441 22 S HA 0.396 4.866 4.470 -0.000 0.000 0.224 22 S C 1.675 176.182 174.600 -0.155 0.000 1.043 22 S CA 1.429 59.548 58.200 -0.134 0.000 0.948 22 S CB 0.620 63.763 63.200 -0.095 0.000 0.810 22 S HN 2.274 nan 8.310 nan 0.000 0.504 23 G N 0.929 109.615 108.800 -0.189 0.000 3.800 23 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.221 23 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.221 23 G C 0.250 175.072 174.900 -0.130 0.000 0.893 23 G CA 0.136 45.125 45.100 -0.184 0.000 0.986 23 G HN 0.405 nan 8.290 nan 0.000 0.719 24 N N 0.361 118.990 118.700 -0.119 0.000 2.804 24 N HA -0.044 4.696 4.740 -0.000 0.000 0.233 24 N C 2.339 177.813 175.510 -0.059 0.000 1.020 24 N CA 0.963 53.969 53.050 -0.073 0.000 1.164 24 N CB 0.072 38.522 38.487 -0.062 0.000 1.571 24 N HN 0.199 nan 8.380 nan 0.000 0.551 25 S N 0.849 116.506 115.700 -0.072 0.000 2.559 25 S HA -0.037 4.433 4.470 -0.000 0.000 0.250 25 S C 1.478 176.085 174.600 0.012 0.000 0.977 25 S CA 0.394 58.569 58.200 -0.042 0.000 0.958 25 S CB -0.507 62.645 63.200 -0.081 0.000 0.751 25 S HN 0.309 nan 8.310 nan 0.000 0.534 26 R N 1.050 121.543 120.500 -0.012 0.000 2.152 26 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 26 R C 2.445 178.847 176.300 0.172 0.000 1.117 26 R CA 1.267 57.416 56.100 0.082 0.000 0.981 26 R CB -0.253 30.009 30.300 -0.062 0.000 0.870 26 R HN 0.583 nan 8.270 nan 0.000 0.451 27 E N 1.053 121.322 120.200 0.115 0.000 2.051 27 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 27 E C 1.753 178.470 176.600 0.195 0.000 0.991 27 E CA 1.292 57.776 56.400 0.141 0.000 0.799 27 E CB 0.135 29.892 29.700 0.095 0.000 0.748 27 E HN 0.323 nan 8.360 nan 0.000 0.449 28 E N -0.601 119.698 120.200 0.164 0.000 2.106 28 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 28 E C 1.929 178.719 176.600 0.317 0.000 0.984 28 E CA 0.652 57.165 56.400 0.189 0.000 0.806 28 E CB -0.218 29.542 29.700 0.100 0.000 0.750 28 E HN 0.165 nan 8.360 nan 0.000 0.458 29 F N 0.774 120.784 119.950 0.099 0.000 2.102 29 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 29 F C 1.936 177.854 175.800 0.196 0.000 1.105 29 F CA 1.844 59.900 58.000 0.092 0.000 1.239 29 F CB -0.921 38.091 39.000 0.019 0.000 0.991 29 F HN 0.060 nan 8.300 nan 0.000 0.474 30 G N -0.578 108.333 108.800 0.185 0.000 2.433 30 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 30 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 30 G C 1.867 176.916 174.900 0.248 0.000 1.186 30 G CA 0.998 46.189 45.100 0.152 0.000 0.779 30 G HN 0.533 nan 8.290 nan 0.000 0.543 31 H N 0.108 119.295 119.070 0.195 0.000 2.289 31 H HA -0.186 4.370 4.556 -0.000 0.000 0.294 31 H C 2.251 177.642 175.328 0.105 0.000 1.095 31 H CA 1.958 58.100 56.048 0.157 0.000 1.256 31 H CB -0.580 29.262 29.762 0.133 0.000 1.359 31 H HN 0.303 nan 8.280 nan 0.000 0.487 32 F N 1.024 121.089 119.950 0.191 0.000 2.043 32 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 32 F C 2.674 178.400 175.800 -0.125 0.000 1.121 32 F CA 2.040 60.077 58.000 0.062 0.000 1.199 32 F CB -0.726 38.309 39.000 0.059 0.000 0.968 32 F HN 0.117 nan 8.300 nan 0.000 0.478 33 I N -0.799 119.758 120.570 -0.022 0.000 2.044 33 I HA -0.405 3.765 4.170 -0.000 0.000 0.234 33 I C 2.329 178.126 176.117 -0.533 0.000 1.031 33 I CA 2.324 63.429 61.300 -0.326 0.000 1.305 33 I CB -1.030 36.653 38.000 -0.529 0.000 1.026 33 I HN 0.269 nan 8.210 nan 0.000 0.392 34 W N 0.634 121.755 121.300 -0.300 0.000 2.331 34 W HA -0.264 4.396 4.660 -0.000 0.000 0.291 34 W C 3.127 179.247 176.519 -0.666 0.000 1.214 34 W CA 1.598 58.650 57.345 -0.489 0.000 1.228 34 W CB -0.598 28.738 29.460 -0.206 0.000 1.135 34 W HN 0.169 nan 8.180 nan 0.000 0.537 35 S N -0.669 114.807 115.700 -0.374 0.000 2.348 35 S HA -0.326 4.144 4.470 -0.000 0.000 0.221 35 S C 1.767 176.162 174.600 -0.342 0.000 1.033 35 S CA 1.971 59.925 58.200 -0.411 0.000 1.010 35 S CB -0.623 62.239 63.200 -0.563 0.000 0.891 35 S HN 0.414 nan 8.310 nan 0.000 0.442 36 H N 0.579 119.320 119.070 -0.549 0.000 2.353 36 H HA 0.000 4.556 4.556 -0.000 0.000 0.300 36 H C 1.980 177.151 175.328 -0.262 0.000 1.090 36 H CA 1.924 57.692 56.048 -0.466 0.000 1.327 36 H CB -0.620 28.781 29.762 -0.602 0.000 1.383 36 H HN 0.235 nan 8.280 nan 0.000 0.508 37 V N 0.129 119.838 119.914 -0.341 0.000 2.252 37 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 37 V C 2.165 178.176 176.094 -0.138 0.000 1.056 37 V CA 2.233 64.342 62.300 -0.318 0.000 1.022 37 V CB -0.784 30.669 31.823 -0.616 0.000 0.641 37 V HN 0.458 nan 8.190 nan 0.000 0.445 38 F N -0.578 119.339 119.950 -0.055 0.000 2.407 38 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 38 F C 2.578 178.315 175.800 -0.105 0.000 1.097 38 F CA 0.612 58.578 58.000 -0.056 0.000 1.422 38 F CB -0.199 38.749 39.000 -0.087 0.000 1.067 38 F HN 0.190 nan 8.300 nan 0.000 0.539 39 Q N -0.539 119.227 119.800 -0.056 0.000 2.167 39 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 39 Q C 1.847 177.725 176.000 -0.204 0.000 0.970 39 Q CA 0.992 56.690 55.803 -0.175 0.000 0.855 39 Q CB -0.120 28.417 28.738 -0.336 0.000 0.911 39 Q HN 0.532 nan 8.270 nan 0.000 0.438 40 H N -0.321 118.660 119.070 -0.148 0.000 2.306 40 H HA 0.139 4.695 4.556 -0.000 0.000 0.307 40 H C 0.479 175.808 175.328 0.001 0.000 1.061 40 H CA 0.878 56.868 56.048 -0.096 0.000 1.359 40 H CB 0.430 30.120 29.762 -0.120 0.000 1.407 40 H HN -0.024 nan 8.280 nan 0.000 0.517 41 S N 3.260 119.078 115.700 0.195 0.000 2.468 41 S HA 0.123 4.593 4.470 -0.000 0.000 0.190 41 S C -1.623 173.097 174.600 0.200 0.000 1.445 41 S CA -1.081 57.231 58.200 0.187 0.000 1.084 41 S CB 1.552 64.876 63.200 0.208 0.000 1.175 41 S HN 0.319 nan 8.310 nan 0.000 0.484 42 P HA -0.181 nan 4.420 nan 0.000 0.217 42 P C 1.331 178.634 177.300 0.005 0.000 1.148 42 P CA 1.064 64.195 63.100 0.051 0.000 0.828 42 P CB 0.201 31.911 31.700 0.016 0.000 0.783 43 A N 0.882 123.735 122.820 0.054 0.000 1.933 43 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 43 A C 2.558 180.175 177.584 0.056 0.000 1.175 43 A CA 1.976 54.041 52.037 0.047 0.000 0.628 43 A CB -1.549 17.502 19.000 0.085 0.000 0.814 43 A HN 0.235 nan 8.150 nan 0.000 0.444 44 A N -0.099 122.796 122.820 0.125 0.000 2.042 44 A HA -0.252 4.068 4.320 -0.000 0.000 0.222 44 A C 2.153 179.880 177.584 0.238 0.000 1.167 44 A CA 1.702 53.847 52.037 0.179 0.000 0.649 44 A CB -0.580 18.610 19.000 0.316 0.000 0.809 44 A HN 0.579 nan 8.150 nan 0.000 0.457 45 R N -0.444 119.988 120.500 -0.113 0.000 2.117 45 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 45 R C 1.278 177.557 176.300 -0.035 0.000 1.143 45 R CA 1.521 57.385 56.100 -0.393 0.000 0.968 45 R CB -0.476 29.414 30.300 -0.683 0.000 0.863 45 R HN 0.500 nan 8.270 nan 0.000 0.444 46 D N 0.233 120.611 120.400 -0.037 0.000 2.265 46 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 46 D C 1.645 177.912 176.300 -0.055 0.000 0.977 46 D CA 1.230 55.209 54.000 -0.035 0.000 0.871 46 D CB -0.060 40.727 40.800 -0.023 0.000 0.925 46 D HN 0.331 nan 8.370 nan 0.000 0.485 47 M N -1.094 118.452 119.600 -0.089 0.000 2.506 47 M HA 0.024 4.504 4.480 -0.000 0.000 0.260 47 M C 0.446 176.413 176.300 -0.554 0.000 1.104 47 M CA 0.614 55.705 55.300 -0.349 0.000 1.112 47 M CB 0.132 32.412 32.600 -0.532 0.000 1.401 47 M HN -0.106 nan 8.290 nan 0.000 0.473 48 F N 0.045 119.940 119.950 -0.092 0.000 2.837 48 F HA 0.256 4.783 4.527 -0.000 0.000 0.298 48 F C 1.380 177.110 175.800 -0.117 0.000 1.161 48 F CA -0.285 57.632 58.000 -0.139 0.000 1.353 48 F CB -0.498 38.436 39.000 -0.110 0.000 0.951 48 F HN -0.069 nan 8.300 nan 0.000 0.508 49 K N 0.396 120.791 120.400 -0.009 0.000 2.211 49 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 49 K C 2.247 178.838 176.600 -0.014 0.000 1.047 49 K CA 1.008 57.285 56.287 -0.017 0.000 0.935 49 K CB -0.025 32.452 32.500 -0.039 0.000 0.728 49 K HN 0.284 nan 8.250 nan 0.000 0.452 50 R N 1.168 121.648 120.500 -0.033 0.000 2.153 50 R HA -0.059 4.281 4.340 -0.000 0.000 0.218 50 R C 1.018 177.310 176.300 -0.013 0.000 1.072 50 R CA 1.104 57.184 56.100 -0.032 0.000 0.990 50 R CB 0.374 30.640 30.300 -0.056 0.000 0.889 50 R HN 0.122 nan 8.270 nan 0.000 0.452 51 V N -1.399 118.515 119.914 -0.000 0.000 2.843 51 V HA 0.418 4.538 4.120 -0.000 0.000 0.366 51 V C -0.395 175.782 176.094 0.139 0.000 1.283 51 V CA -0.794 61.520 62.300 0.024 0.000 1.303 51 V CB 0.532 32.291 31.823 -0.107 0.000 1.418 51 V HN 0.171 nan 8.190 nan 0.000 0.598 52 R N 0.686 121.243 120.500 0.094 0.000 3.516 52 R HA -0.185 4.155 4.340 -0.000 0.000 0.271 52 R C 1.410 177.741 176.300 0.052 0.000 1.098 52 R CA 0.784 56.930 56.100 0.077 0.000 0.732 52 R CB -2.145 28.208 30.300 0.090 0.000 1.152 52 R HN 0.948 nan 8.270 nan 0.000 0.455 53 G N 1.099 109.943 108.800 0.073 0.000 2.615 53 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.213 53 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.213 53 G C 1.142 175.838 174.900 -0.340 0.000 1.135 53 G CA 0.844 45.893 45.100 -0.085 0.000 0.772 53 G HN 0.617 nan 8.290 nan 0.000 0.542 54 D N -0.590 119.685 120.400 -0.207 0.000 2.249 54 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 54 D C 0.738 176.927 176.300 -0.185 0.000 0.962 54 D CA 0.123 54.000 54.000 -0.206 0.000 0.860 54 D CB -0.051 40.681 40.800 -0.114 0.000 0.955 54 D HN 0.412 nan 8.370 nan 0.000 0.505 55 N N 0.541 119.139 118.700 -0.170 0.000 2.609 55 N HA 0.183 4.923 4.740 -0.000 0.000 0.268 55 N C 1.186 176.562 175.510 -0.223 0.000 1.106 55 N CA -0.382 52.609 53.050 -0.097 0.000 0.823 55 N CB 1.215 39.713 38.487 0.019 0.000 1.263 55 N HN 0.000 nan 8.380 nan 0.000 0.533 56 I N -0.164 120.090 120.570 -0.526 0.000 2.916 56 I HA -0.046 4.124 4.170 -0.000 0.000 0.267 56 I C 0.025 175.988 176.117 -0.257 0.000 1.263 56 I CA 0.819 61.613 61.300 -0.843 0.000 1.471 56 I CB -0.377 36.986 38.000 -1.061 0.000 1.089 56 I HN 0.423 nan 8.210 nan 0.000 0.468 57 H N 1.683 120.770 119.070 0.028 0.000 2.820 57 H HA 0.358 4.914 4.556 -0.000 0.000 0.291 57 H C -0.519 174.867 175.328 0.096 0.000 1.412 57 H CA 0.038 56.153 56.048 0.111 0.000 1.176 57 H CB -0.417 29.398 29.762 0.087 0.000 1.467 57 H HN 0.223 nan 8.280 nan 0.000 0.517 58 T N 1.187 115.855 114.554 0.189 0.000 2.916 58 T HA 0.098 4.448 4.350 -0.000 0.000 0.298 58 T C -1.660 173.136 174.700 0.161 0.000 1.031 58 T CA -1.546 60.650 62.100 0.160 0.000 0.993 58 T CB 2.483 71.434 68.868 0.137 0.000 1.045 58 T HN 0.077 nan 8.240 nan 0.000 0.454 59 P HA -0.231 nan 4.420 nan 0.000 0.216 59 P C 1.426 178.781 177.300 0.092 0.000 1.154 59 P CA 1.427 64.583 63.100 0.094 0.000 0.865 59 P CB 0.073 31.814 31.700 0.069 0.000 0.789 60 A N -0.332 122.545 122.820 0.096 0.000 1.865 60 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 60 A C 2.242 179.883 177.584 0.095 0.000 1.191 60 A CA 1.838 53.925 52.037 0.084 0.000 0.623 60 A CB -1.860 17.189 19.000 0.082 0.000 0.826 60 A HN 0.185 nan 8.150 nan 0.000 0.444 61 F N 0.450 120.406 119.950 0.010 0.000 2.146 61 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 61 F C 2.477 178.284 175.800 0.012 0.000 1.096 61 F CA 1.628 59.622 58.000 -0.009 0.000 1.275 61 F CB -0.177 38.789 39.000 -0.055 0.000 1.008 61 F HN 0.102 nan 8.300 nan 0.000 0.480 62 R N 0.220 120.828 120.500 0.180 0.000 2.103 62 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 62 R C 2.399 178.690 176.300 -0.015 0.000 1.142 62 R CA 1.366 57.533 56.100 0.111 0.000 0.960 62 R CB -0.999 29.385 30.300 0.141 0.000 0.858 62 R HN 0.396 nan 8.270 nan 0.000 0.439 63 A N 0.572 123.387 122.820 -0.008 0.000 1.933 63 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 63 A C 1.942 179.474 177.584 -0.087 0.000 1.175 63 A CA 1.789 53.815 52.037 -0.020 0.000 0.628 63 A CB -0.665 18.341 19.000 0.010 0.000 0.814 63 A HN 0.443 nan 8.150 nan 0.000 0.444 64 H N 0.314 119.209 119.070 -0.292 0.000 2.267 64 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 64 H C 2.179 177.255 175.328 -0.419 0.000 1.080 64 H CA 2.281 58.082 56.048 -0.412 0.000 1.278 64 H CB -0.532 28.792 29.762 -0.729 0.000 1.365 64 H HN 0.346 nan 8.280 nan 0.000 0.489 65 A N -0.371 121.997 122.820 -0.753 0.000 1.948 65 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 65 A C 2.508 180.004 177.584 -0.146 0.000 1.177 65 A CA 2.425 54.172 52.037 -0.484 0.000 0.636 65 A CB -1.270 17.623 19.000 -0.178 0.000 0.815 65 A HN 0.652 nan 8.150 nan 0.000 0.449 66 T N -0.292 114.208 114.554 -0.091 0.000 2.684 66 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 66 T C 2.038 176.761 174.700 0.040 0.000 1.036 66 T CA 1.650 63.772 62.100 0.037 0.000 1.148 66 T CB -0.279 68.610 68.868 0.034 0.000 0.863 66 T HN 0.565 nan 8.240 nan 0.000 0.436 67 R N 0.380 120.844 120.500 -0.060 0.000 2.081 67 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 67 R C 2.556 178.846 176.300 -0.017 0.000 1.131 67 R CA 1.168 57.248 56.100 -0.032 0.000 0.960 67 R CB -0.904 29.358 30.300 -0.064 0.000 0.856 67 R HN 0.272 nan 8.270 nan 0.000 0.436 68 V N 1.448 121.292 119.914 -0.115 0.000 2.214 68 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 68 V C 2.275 178.434 176.094 0.108 0.000 1.047 68 V CA 1.743 64.050 62.300 0.012 0.000 0.998 68 V CB -0.602 31.262 31.823 0.068 0.000 0.633 68 V HN 0.164 nan 8.190 nan 0.000 0.446 69 L N 1.199 122.526 121.223 0.172 0.000 2.081 69 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 69 L C 2.525 179.513 176.870 0.197 0.000 1.080 69 L CA 2.310 57.307 54.840 0.262 0.000 0.754 69 L CB -1.574 40.752 42.059 0.446 0.000 0.893 69 L HN 0.415 nan 8.230 nan 0.000 0.433 70 G N -1.222 107.710 108.800 0.220 0.000 2.421 70 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 70 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 70 G C 1.658 176.611 174.900 0.089 0.000 1.171 70 G CA 0.717 45.940 45.100 0.205 0.000 0.775 70 G HN 0.512 nan 8.290 nan 0.000 0.543 71 G N 0.821 109.662 108.800 0.069 0.000 2.421 71 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 71 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 71 G C 1.746 176.623 174.900 -0.037 0.000 1.171 71 G CA 1.008 46.135 45.100 0.044 0.000 0.775 71 G HN 0.354 nan 8.290 nan 0.000 0.543 72 L N 1.261 122.436 121.223 -0.081 0.000 2.043 72 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 72 L C 2.367 178.928 176.870 -0.514 0.000 1.075 72 L CA 2.569 57.246 54.840 -0.272 0.000 0.752 72 L CB -0.607 41.277 42.059 -0.292 0.000 0.891 72 L HN 0.384 nan 8.230 nan 0.000 0.432 73 D N -1.081 119.072 120.400 -0.413 0.000 2.104 73 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 73 D C 2.065 178.247 176.300 -0.197 0.000 0.994 73 D CA 1.856 55.652 54.000 -0.339 0.000 0.830 73 D CB 0.068 40.882 40.800 0.023 0.000 0.959 73 D HN 0.433 nan 8.370 nan 0.000 0.452 74 M N 0.285 119.828 119.600 -0.095 0.000 2.065 74 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 74 M C 2.905 179.145 176.300 -0.100 0.000 1.069 74 M CA 1.427 56.694 55.300 -0.055 0.000 1.110 74 M CB -0.709 31.878 32.600 -0.021 0.000 1.328 74 M HN 0.230 nan 8.290 nan 0.000 0.405 75 C N 0.738 119.960 119.300 -0.130 0.000 2.393 75 C HA -0.178 4.281 4.460 -0.000 0.000 0.276 75 C C 2.684 177.565 174.990 -0.183 0.000 1.215 75 C CA 0.800 59.738 59.018 -0.133 0.000 1.743 75 C CB -1.096 26.566 27.740 -0.129 0.000 2.044 75 C HN 0.527 nan 8.230 nan 0.000 0.464 76 I N 1.452 121.838 120.570 -0.305 0.000 2.264 76 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 76 I C 2.706 178.705 176.117 -0.196 0.000 1.111 76 I CA 1.721 62.820 61.300 -0.336 0.000 1.382 76 I CB -0.610 37.023 38.000 -0.612 0.000 1.060 76 I HN 0.326 nan 8.210 nan 0.000 0.418 77 A N 0.363 123.099 122.820 -0.140 0.000 2.014 77 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 77 A C 2.067 179.624 177.584 -0.046 0.000 1.163 77 A CA 0.988 52.997 52.037 -0.046 0.000 0.652 77 A CB -0.291 18.712 19.000 0.006 0.000 0.808 77 A HN 0.299 nan 8.150 nan 0.000 0.449 78 L N -0.294 120.891 121.223 -0.063 0.000 2.558 78 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 78 L C 2.041 178.876 176.870 -0.058 0.000 1.128 78 L CA 0.693 55.503 54.840 -0.049 0.000 0.868 78 L CB -1.182 40.850 42.059 -0.045 0.000 1.006 78 L HN 0.384 nan 8.230 nan 0.000 0.454 79 L N 0.608 121.782 121.223 -0.082 0.000 2.151 79 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 79 L C 2.178 179.009 176.870 -0.066 0.000 1.084 79 L CA 1.906 56.694 54.840 -0.087 0.000 0.764 79 L CB -0.370 41.616 42.059 -0.121 0.000 0.891 79 L HN 0.491 nan 8.230 nan 0.000 0.435 80 D N -1.770 118.599 120.400 -0.053 0.000 2.348 80 D HA -0.139 4.500 4.640 -0.000 0.000 0.211 80 D C 0.631 176.912 176.300 -0.032 0.000 0.998 80 D CA 0.364 54.340 54.000 -0.041 0.000 0.873 80 D CB -0.032 40.749 40.800 -0.032 0.000 0.925 80 D HN 0.207 nan 8.370 nan 0.000 0.524 81 D N 1.159 121.540 120.400 -0.031 0.000 2.514 81 D HA 0.069 4.709 4.640 -0.000 0.000 0.267 81 D C 1.065 177.349 176.300 -0.026 0.000 1.165 81 D CA -0.352 53.633 54.000 -0.025 0.000 0.958 81 D CB 1.101 41.889 40.800 -0.020 0.000 0.992 81 D HN -0.007 nan 8.370 nan 0.000 0.506 82 E N 2.696 122.879 120.200 -0.027 0.000 2.095 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.212 82 E C -0.906 175.681 176.600 -0.022 0.000 1.044 82 E CA 2.181 58.564 56.400 -0.027 0.000 0.857 82 E CB -0.307 29.377 29.700 -0.026 0.000 0.764 82 E HN 0.342 nan 8.360 nan 0.000 0.462 83 P HA -0.195 nan 4.420 nan 0.000 0.212 83 P C 1.554 178.847 177.300 -0.011 0.000 1.178 83 P CA 1.836 64.928 63.100 -0.013 0.000 0.915 83 P CB -0.178 31.515 31.700 -0.011 0.000 0.788 84 V N 0.148 120.055 119.914 -0.012 0.000 2.490 84 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 84 V C 2.786 178.872 176.094 -0.013 0.000 1.061 84 V CA 1.558 63.851 62.300 -0.012 0.000 1.064 84 V CB -1.489 30.326 31.823 -0.014 0.000 0.670 84 V HN 0.014 nan 8.190 nan 0.000 0.461 85 L N 1.409 122.621 121.223 -0.019 0.000 1.989 85 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 85 L C 2.007 178.869 176.870 -0.014 0.000 1.071 85 L CA 2.333 57.158 54.840 -0.024 0.000 0.749 85 L CB -1.107 40.931 42.059 -0.035 0.000 0.890 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 N N -1.434 117.259 118.700 -0.012 0.000 2.244 86 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 86 N C 1.556 177.072 175.510 0.012 0.000 1.016 86 N CA 1.572 54.619 53.050 -0.004 0.000 0.866 86 N CB -0.272 38.209 38.487 -0.009 0.000 0.980 86 N HN 0.401 nan 8.380 nan 0.000 0.430 87 T N 0.264 114.825 114.554 0.012 0.000 2.708 87 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 87 T C 1.794 176.523 174.700 0.049 0.000 1.037 87 T CA 1.015 63.130 62.100 0.026 0.000 1.146 87 T CB -0.155 68.721 68.868 0.014 0.000 0.865 87 T HN 0.166 nan 8.240 nan 0.000 0.435 88 Q N 0.641 120.460 119.800 0.032 0.000 2.046 88 Q HA 0.070 4.410 4.340 -0.000 0.000 0.200 88 Q C 2.450 178.504 176.000 0.090 0.000 0.975 88 Q CA 1.247 57.078 55.803 0.047 0.000 0.836 88 Q CB -0.669 28.072 28.738 0.005 0.000 0.896 88 Q HN 0.500 nan 8.270 nan 0.000 0.428 89 L N 0.211 121.464 121.223 0.050 0.000 2.081 89 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 89 L C 2.442 179.354 176.870 0.069 0.000 1.080 89 L CA 1.324 56.192 54.840 0.047 0.000 0.754 89 L CB -0.636 41.429 42.059 0.010 0.000 0.893 89 L HN 0.145 nan 8.230 nan 0.000 0.433 90 A N -0.611 122.250 122.820 0.069 0.000 1.858 90 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 90 A C 2.109 179.752 177.584 0.099 0.000 1.190 90 A CA 2.015 54.092 52.037 0.067 0.000 0.617 90 A CB -0.910 18.125 19.000 0.057 0.000 0.827 90 A HN 0.535 nan 8.150 nan 0.000 0.443 91 H N -0.263 118.830 119.070 0.039 0.000 2.319 91 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 91 H C 1.807 177.185 175.328 0.083 0.000 1.097 91 H CA 2.128 58.206 56.048 0.050 0.000 1.285 91 H CB -0.257 29.529 29.762 0.041 0.000 1.368 91 H HN 0.362 nan 8.280 nan 0.000 0.495 92 L N -0.375 120.980 121.223 0.219 0.000 2.083 92 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 92 L C 2.828 179.848 176.870 0.250 0.000 1.083 92 L CA 0.910 55.890 54.840 0.234 0.000 0.752 92 L CB -0.608 41.577 42.059 0.210 0.000 0.899 92 L HN 0.483 nan 8.230 nan 0.000 0.433 93 A N 0.248 123.154 122.820 0.142 0.000 1.883 93 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 93 A C 2.283 179.939 177.584 0.119 0.000 1.186 93 A CA 1.847 53.956 52.037 0.121 0.000 0.624 93 A CB -0.380 18.652 19.000 0.054 0.000 0.822 93 A HN 0.327 nan 8.150 nan 0.000 0.444 94 K N -0.396 120.026 120.400 0.035 0.000 2.147 94 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 94 K C 2.115 178.697 176.600 -0.031 0.000 1.049 94 K CA 1.474 57.750 56.287 -0.018 0.000 0.936 94 K CB -0.169 32.280 32.500 -0.086 0.000 0.722 94 K HN 0.617 nan 8.250 nan 0.000 0.446 95 Q N -0.585 119.196 119.800 -0.031 0.000 2.369 95 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 95 Q C 1.026 176.944 176.000 -0.138 0.000 0.963 95 Q CA 1.097 56.850 55.803 -0.084 0.000 0.894 95 Q CB 0.083 28.777 28.738 -0.073 0.000 0.965 95 Q HN 0.516 nan 8.270 nan 0.000 0.475 96 H N -0.748 118.340 119.070 0.030 0.000 2.681 96 H HA 0.079 4.635 4.556 -0.000 0.000 0.268 96 H C 1.336 176.691 175.328 0.045 0.000 0.967 96 H CA 0.154 56.237 56.048 0.059 0.000 1.233 96 H CB 0.392 30.235 29.762 0.134 0.000 1.445 96 H HN 0.179 nan 8.280 nan 0.000 0.494 97 E N 0.361 120.644 120.200 0.137 0.000 2.485 97 E HA -0.362 3.988 4.350 -0.000 0.000 0.251 97 E C 1.459 178.095 176.600 0.060 0.000 1.042 97 E CA 3.105 59.552 56.400 0.078 0.000 1.158 97 E CB -0.141 29.579 29.700 0.034 0.000 1.065 97 E HN 0.419 nan 8.360 nan 0.000 0.502 98 T N 0.563 115.134 114.554 0.029 0.000 2.614 98 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 98 T C 0.406 175.121 174.700 0.024 0.000 1.055 98 T CA 1.283 63.392 62.100 0.015 0.000 1.162 98 T CB -0.309 68.555 68.868 -0.008 0.000 0.863 98 T HN 0.216 nan 8.240 nan 0.000 0.414 99 R N 1.318 121.827 120.500 0.015 0.000 2.505 99 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 99 R C 1.010 177.351 176.300 0.068 0.000 0.955 99 R CA 0.265 56.373 56.100 0.014 0.000 1.109 99 R CB 0.025 30.318 30.300 -0.011 0.000 0.890 99 R HN 0.374 nan 8.270 nan 0.000 0.415 100 G N 2.417 111.254 108.800 0.061 0.000 3.541 100 G HA2 0.259 4.219 3.960 -0.000 0.000 0.253 100 G HA3 0.259 4.219 3.960 -0.000 0.000 0.253 100 G C 0.130 175.127 174.900 0.162 0.000 1.017 100 G CA -0.554 44.601 45.100 0.091 0.000 1.832 100 G HN 0.456 nan 8.290 nan 0.000 0.649 101 V N -0.853 119.196 119.914 0.225 0.000 2.421 101 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 101 V C 0.069 176.332 176.094 0.282 0.000 1.031 101 V CA -1.138 61.371 62.300 0.349 0.000 1.032 101 V CB 0.511 32.548 31.823 0.356 0.000 1.009 101 V HN 0.268 nan 8.190 nan 0.000 0.477 102 E N 3.682 123.907 120.200 0.041 0.000 2.342 102 E HA 0.456 4.806 4.350 -0.000 0.000 0.257 102 E C 1.328 178.004 176.600 0.127 0.000 1.150 102 E CA 0.188 56.545 56.400 -0.072 0.000 0.926 102 E CB 1.590 31.068 29.700 -0.370 0.000 1.074 102 E HN 0.728 nan 8.360 nan 0.000 0.449 103 A N 1.474 124.336 122.820 0.069 0.000 1.877 103 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 103 A C 2.095 179.775 177.584 0.159 0.000 1.186 103 A CA 2.249 54.344 52.037 0.098 0.000 0.620 103 A CB -0.757 18.248 19.000 0.008 0.000 0.822 103 A HN 0.632 nan 8.150 nan 0.000 0.443 104 A N -1.017 121.847 122.820 0.075 0.000 2.024 104 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 104 A C 1.866 179.576 177.584 0.209 0.000 1.164 104 A CA 1.720 53.814 52.037 0.095 0.000 0.643 104 A CB -1.001 18.023 19.000 0.039 0.000 0.806 104 A HN 0.798 nan 8.150 nan 0.000 0.451 105 H N -2.909 116.258 119.070 0.163 0.000 2.326 105 H HA -0.150 4.406 4.556 -0.000 0.000 0.301 105 H C 1.891 177.278 175.328 0.099 0.000 1.081 105 H CA 1.645 57.770 56.048 0.128 0.000 1.334 105 H CB -0.114 29.714 29.762 0.109 0.000 1.385 105 H HN 0.640 nan 8.280 nan 0.000 0.504 106 Y N 1.138 121.556 120.300 0.197 0.000 2.242 106 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 106 Y C 2.155 178.102 175.900 0.079 0.000 1.137 106 Y CA 0.978 59.145 58.100 0.111 0.000 1.181 106 Y CB -0.136 38.363 38.460 0.064 0.000 0.989 106 Y HN 0.216 nan 8.280 nan 0.000 0.527 107 D N -0.723 119.820 120.400 0.239 0.000 2.104 107 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 107 D C 2.111 178.481 176.300 0.116 0.000 0.994 107 D CA 2.004 56.090 54.000 0.143 0.000 0.830 107 D CB -0.650 40.205 40.800 0.092 0.000 0.959 107 D HN 0.276 nan 8.370 nan 0.000 0.452 108 T N 0.628 115.242 114.554 0.100 0.000 2.614 108 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 108 T C 2.294 177.015 174.700 0.034 0.000 1.055 108 T CA 1.103 63.239 62.100 0.060 0.000 1.162 108 T CB -0.646 68.258 68.868 0.060 0.000 0.863 108 T HN -0.051 nan 8.240 nan 0.000 0.414 109 V N 2.231 122.121 119.914 -0.041 0.000 2.282 109 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 109 V C 2.338 178.371 176.094 -0.102 0.000 1.057 109 V CA 1.832 64.015 62.300 -0.196 0.000 1.032 109 V CB -0.836 30.861 31.823 -0.209 0.000 0.645 109 V HN 0.544 nan 8.190 nan 0.000 0.447 110 N N -0.919 117.801 118.700 0.034 0.000 2.043 110 N HA -0.272 4.468 4.740 -0.000 0.000 0.193 110 N C 1.910 177.480 175.510 0.100 0.000 1.037 110 N CA 1.617 54.721 53.050 0.090 0.000 0.851 110 N CB -0.278 38.298 38.487 0.147 0.000 1.027 110 N HN 0.691 nan 8.380 nan 0.000 0.422 111 H N 1.052 120.140 119.070 0.030 0.000 2.289 111 H HA -0.101 4.455 4.556 -0.000 0.000 0.296 111 H C 1.918 177.270 175.328 0.040 0.000 1.091 111 H CA 2.233 58.306 56.048 0.042 0.000 1.274 111 H CB -0.571 29.194 29.762 0.005 0.000 1.364 111 H HN 0.255 nan 8.280 nan 0.000 0.490 112 A N 0.372 123.071 122.820 -0.202 0.000 1.873 112 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 112 A C 2.855 180.296 177.584 -0.240 0.000 1.193 112 A CA 2.346 54.238 52.037 -0.241 0.000 0.629 112 A CB -1.253 17.613 19.000 -0.224 0.000 0.826 112 A HN 0.372 nan 8.150 nan 0.000 0.447 113 V N -0.123 119.667 119.914 -0.207 0.000 2.324 113 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 113 V C 2.677 178.667 176.094 -0.173 0.000 1.060 113 V CA 2.459 64.665 62.300 -0.156 0.000 1.042 113 V CB -0.703 31.091 31.823 -0.048 0.000 0.650 113 V HN 0.590 nan 8.190 nan 0.000 0.450 114 M N -1.783 117.713 119.600 -0.173 0.000 2.086 114 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 114 M C 2.351 178.382 176.300 -0.448 0.000 1.067 114 M CA 1.715 56.852 55.300 -0.271 0.000 1.116 114 M CB -0.405 32.230 32.600 0.059 0.000 1.348 114 M HN 0.260 nan 8.290 nan 0.000 0.407 115 M N 0.080 119.467 119.600 -0.356 0.000 2.082 115 M HA -0.137 4.343 4.480 -0.000 0.000 0.258 115 M C 2.393 178.467 176.300 -0.377 0.000 1.069 115 M CA 2.043 57.131 55.300 -0.353 0.000 1.102 115 M CB -2.040 30.331 32.600 -0.382 0.000 1.336 115 M HN 0.421 nan 8.290 nan 0.000 0.404 116 G N -0.257 108.436 108.800 -0.178 0.000 2.446 116 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 116 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 116 G C 1.669 176.466 174.900 -0.171 0.000 1.168 116 G CA 1.228 46.188 45.100 -0.234 0.000 0.771 116 G HN 0.361 nan 8.290 nan 0.000 0.551 117 V N 0.689 120.490 119.914 -0.187 0.000 2.295 117 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 117 V C 2.594 178.361 176.094 -0.544 0.000 1.049 117 V CA 2.347 64.434 62.300 -0.354 0.000 1.024 117 V CB -0.490 30.967 31.823 -0.610 0.000 0.648 117 V HN 0.582 nan 8.190 nan 0.000 0.447 118 E N 0.390 120.067 120.200 -0.871 0.000 2.058 118 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 118 E C 2.208 178.496 176.600 -0.519 0.000 0.997 118 E CA 1.723 57.587 56.400 -0.893 0.000 0.801 118 E CB -0.325 28.710 29.700 -1.107 0.000 0.746 118 E HN 0.707 nan 8.360 nan 0.000 0.450 119 N N -0.372 118.001 118.700 -0.546 0.000 2.091 119 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 119 N C 1.846 177.132 175.510 -0.374 0.000 1.021 119 N CA 1.731 54.480 53.050 -0.501 0.000 0.862 119 N CB 0.113 38.078 38.487 -0.870 0.000 1.018 119 N HN 0.057 nan 8.380 nan 0.000 0.429 120 V N 1.876 121.564 119.914 -0.377 0.000 2.346 120 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 120 V C 2.182 178.140 176.094 -0.226 0.000 1.037 120 V CA 1.521 63.639 62.300 -0.303 0.000 1.029 120 V CB -0.443 31.148 31.823 -0.386 0.000 0.663 120 V HN 0.472 nan 8.190 nan 0.000 0.454 121 I N -1.267 119.177 120.570 -0.210 0.000 3.419 121 I HA 0.523 4.693 4.170 -0.000 0.000 0.286 121 I C 0.940 177.010 176.117 -0.078 0.000 1.268 121 I CA 0.776 62.009 61.300 -0.112 0.000 1.414 121 I CB -0.360 37.619 38.000 -0.035 0.000 1.074 121 I HN 0.355 nan 8.210 nan 0.000 0.457 122 G N 1.739 110.464 108.800 -0.125 0.000 2.712 122 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 122 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 122 G C 0.397 175.277 174.900 -0.033 0.000 1.181 122 G CA -0.090 44.960 45.100 -0.083 0.000 0.762 122 G HN 0.479 nan 8.290 nan 0.000 0.641 123 S N 0.331 116.014 115.700 -0.028 0.000 2.402 123 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 123 S C 1.822 176.474 174.600 0.087 0.000 1.021 123 S CA 2.010 60.233 58.200 0.039 0.000 0.974 123 S CB -0.230 62.982 63.200 0.020 0.000 0.800 123 S HN 0.863 nan 8.310 nan 0.000 0.484 124 E N 1.362 121.594 120.200 0.052 0.000 2.035 124 E HA -0.077 4.273 4.350 -0.000 0.000 0.204 124 E C 0.916 177.565 176.600 0.081 0.000 1.025 124 E CA 1.366 57.798 56.400 0.053 0.000 0.835 124 E CB -0.526 29.194 29.700 0.033 0.000 0.764 124 E HN 0.444 nan 8.360 nan 0.000 0.457 125 V N 0.600 120.572 119.914 0.097 0.000 2.293 125 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 125 V C -1.672 174.562 176.094 0.234 0.000 1.021 125 V CA -0.741 61.634 62.300 0.125 0.000 0.815 125 V CB 0.485 32.362 31.823 0.091 0.000 1.025 125 V HN 0.255 nan 8.190 nan 0.000 0.448 126 F N 6.067 126.055 119.950 0.063 0.000 3.483 126 F HA 0.381 4.908 4.527 -0.000 0.000 0.393 126 F C -0.604 175.286 175.800 0.150 0.000 1.240 126 F CA -1.013 57.045 58.000 0.096 0.000 1.320 126 F CB 0.843 39.852 39.000 0.015 0.000 1.965 126 F HN 0.508 nan 8.300 nan 0.000 0.715 127 D N 4.583 124.868 120.400 -0.192 0.000 2.380 127 D HA -0.028 4.612 4.640 -0.000 0.000 0.270 127 D C 1.060 177.102 176.300 -0.430 0.000 1.363 127 D CA 0.715 54.580 54.000 -0.224 0.000 1.057 127 D CB 0.943 41.703 40.800 -0.066 0.000 1.096 127 D HN 0.857 nan 8.370 nan 0.000 0.524 128 Q N 2.369 121.852 119.800 -0.529 0.000 2.123 128 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 128 Q C 0.451 176.391 176.000 -0.101 0.000 0.966 128 Q CA 0.762 56.333 55.803 -0.387 0.000 0.845 128 Q CB 0.365 29.005 28.738 -0.164 0.000 0.907 128 Q HN 0.420 nan 8.270 nan 0.000 0.439 129 D N -0.446 119.902 120.400 -0.086 0.000 2.392 129 D HA -0.039 4.601 4.640 -0.000 0.000 0.228 129 D C 0.757 177.041 176.300 -0.026 0.000 1.003 129 D CA 0.721 54.697 54.000 -0.039 0.000 0.917 129 D CB 0.444 41.213 40.800 -0.052 0.000 0.890 129 D HN 0.343 nan 8.370 nan 0.000 0.532 130 A N -1.018 121.772 122.820 -0.049 0.000 1.988 130 A HA 0.126 4.446 4.320 -0.000 0.000 0.198 130 A C 1.849 179.385 177.584 -0.081 0.000 1.507 130 A CA -0.251 51.736 52.037 -0.085 0.000 0.901 130 A CB -0.708 18.204 19.000 -0.147 0.000 1.007 130 A HN 0.119 nan 8.150 nan 0.000 0.502 131 W N 1.015 122.261 121.300 -0.091 0.000 2.332 131 W HA -0.148 4.512 4.660 -0.000 0.000 0.321 131 W C 2.316 178.851 176.519 0.026 0.000 1.219 131 W CA 2.176 59.519 57.345 -0.003 0.000 1.277 131 W CB -0.208 29.286 29.460 0.057 0.000 1.161 131 W HN 0.325 nan 8.180 nan 0.000 0.476 132 K N 0.535 121.100 120.400 0.275 0.000 2.013 132 K HA -0.264 4.056 4.320 -0.000 0.000 0.225 132 K C -0.462 176.222 176.600 0.139 0.000 1.056 132 K CA 2.885 59.289 56.287 0.196 0.000 0.971 132 K CB -1.795 30.791 32.500 0.143 0.000 0.731 132 K HN 0.021 nan 8.250 nan 0.000 0.450 133 P HA -0.124 nan 4.420 nan 0.000 0.215 133 P C 1.151 178.466 177.300 0.024 0.000 1.157 133 P CA 1.646 64.787 63.100 0.069 0.000 0.863 133 P CB -0.234 31.515 31.700 0.083 0.000 0.787 134 c N -0.561 118.033 118.600 -0.010 0.000 2.422 134 c HA -0.047 4.523 4.570 -0.000 0.000 0.279 134 c C 3.085 177.156 174.090 -0.033 0.000 1.305 134 c CA 0.416 56.706 56.329 -0.064 0.000 1.757 134 c CB -1.988 40.421 42.510 -0.168 0.000 1.962 134 c HN 0.186 nan 8.230 nan 0.000 0.499 135 L N 0.952 122.204 121.223 0.049 0.000 2.093 135 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 135 L C 2.397 179.302 176.870 0.058 0.000 1.085 135 L CA 1.256 56.151 54.840 0.092 0.000 0.755 135 L CB -0.596 41.593 42.059 0.217 0.000 0.904 135 L HN 0.423 nan 8.230 nan 0.000 0.435 136 N N -0.325 118.407 118.700 0.053 0.000 2.120 136 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 136 N C 1.859 177.359 175.510 -0.017 0.000 1.024 136 N CA 1.310 54.374 53.050 0.023 0.000 0.852 136 N CB -0.403 38.097 38.487 0.022 0.000 1.003 136 N HN 0.121 nan 8.380 nan 0.000 0.424 137 V N 2.082 121.981 119.914 -0.025 0.000 2.324 137 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 137 V C 2.273 178.340 176.094 -0.046 0.000 1.060 137 V CA 1.360 63.633 62.300 -0.045 0.000 1.042 137 V CB -0.441 31.351 31.823 -0.053 0.000 0.650 137 V HN 0.254 nan 8.190 nan 0.000 0.450 138 I N -0.696 119.852 120.570 -0.038 0.000 2.193 138 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 138 I C 2.616 178.720 176.117 -0.021 0.000 1.084 138 I CA 1.798 63.079 61.300 -0.033 0.000 1.365 138 I CB -0.801 37.177 38.000 -0.036 0.000 1.064 138 I HN 0.265 nan 8.210 nan 0.000 0.410 139 T N 0.821 115.374 114.554 -0.001 0.000 2.652 139 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 139 T C 1.601 176.180 174.700 -0.202 0.000 1.039 139 T CA 1.975 64.060 62.100 -0.025 0.000 1.153 139 T CB -0.551 68.344 68.868 0.045 0.000 0.863 139 T HN 0.388 nan 8.240 nan 0.000 0.428 140 N N 0.065 118.673 118.700 -0.153 0.000 2.348 140 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 140 N C 1.959 177.386 175.510 -0.138 0.000 1.019 140 N CA 0.604 53.554 53.050 -0.166 0.000 0.880 140 N CB -0.123 38.299 38.487 -0.107 0.000 0.965 140 N HN 0.414 nan 8.380 nan 0.000 0.437 141 G N 1.269 110.008 108.800 -0.100 0.000 2.404 141 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.213 141 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.213 141 G C 1.432 176.294 174.900 -0.064 0.000 1.189 141 G CA 0.164 45.225 45.100 -0.065 0.000 0.796 141 G HN 0.167 nan 8.290 nan 0.000 0.532 142 I N 0.443 120.972 120.570 -0.068 0.000 2.361 142 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 142 I C 2.775 178.828 176.117 -0.106 0.000 1.133 142 I CA 1.050 62.324 61.300 -0.043 0.000 1.413 142 I CB -0.222 37.777 38.000 -0.001 0.000 1.073 142 I HN 0.160 nan 8.210 nan 0.000 0.424 143 Q N 1.435 121.075 119.800 -0.268 0.000 2.118 143 Q HA -0.110 4.230 4.340 -0.000 0.000 0.211 143 Q C 0.984 176.909 176.000 -0.126 0.000 0.998 143 Q CA 1.938 57.551 55.803 -0.318 0.000 0.872 143 Q CB -0.309 28.235 28.738 -0.322 0.000 0.925 143 Q HN 0.621 nan 8.270 nan 0.000 0.414 144 G N 0.000 108.750 108.800 -0.084 0.000 5.446 144 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 144 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925