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 1v4u_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTQQERSI IAGIFANLNY EDIGPKALAR CLIVYPWTQR YFGAYGDLST DATA SEQUENCE PDAIKGNAKI AAHGVKVLHG LDRAVKNMDN INEAYSELSV LHSDKLHVDP DATA SEQUENCE DNFRILGDCL TVVIAANLGD AFTVETQCAF QKFLAVVVFA LG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.013 176.094 -0.135 0.000 1.182 1 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 1 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 2 E N -0.776 119.280 120.200 -0.241 0.000 6.260 2 E HA -0.227 4.123 4.350 -0.000 0.000 0.174 2 E C -1.027 175.439 176.600 -0.223 0.000 1.475 2 E CA 1.439 57.601 56.400 -0.397 0.000 2.515 2 E CB -0.645 28.842 29.700 -0.356 0.000 1.897 2 E HN 0.547 nan 8.360 nan 0.000 0.457 3 W N 0.746 122.038 121.300 -0.014 0.000 2.397 3 W HA 0.160 4.820 4.660 -0.000 0.000 0.327 3 W C 0.962 177.480 176.519 -0.002 0.000 1.421 3 W CA 0.255 57.599 57.345 -0.002 0.000 1.288 3 W CB 0.012 29.476 29.460 0.007 0.000 1.312 3 W HN 0.369 nan 8.180 nan 0.000 0.559 4 T N 0.120 114.830 114.554 0.259 0.000 2.913 4 T HA 0.044 4.394 4.350 -0.000 0.000 0.297 4 T C 0.996 175.782 174.700 0.144 0.000 1.029 4 T CA -0.600 61.591 62.100 0.151 0.000 1.104 4 T CB 1.604 70.532 68.868 0.100 0.000 0.964 4 T HN 0.515 nan 8.240 nan 0.000 0.532 5 Q N 0.938 120.791 119.800 0.088 0.000 2.082 5 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 5 Q C 2.388 178.413 176.000 0.041 0.000 1.002 5 Q CA 2.501 58.336 55.803 0.054 0.000 0.868 5 Q CB -0.603 28.157 28.738 0.036 0.000 0.931 5 Q HN 0.927 nan 8.270 nan 0.000 0.414 6 Q N 0.094 119.921 119.800 0.045 0.000 2.197 6 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 6 Q C 1.630 177.655 176.000 0.042 0.000 0.984 6 Q CA 2.120 57.944 55.803 0.034 0.000 0.869 6 Q CB -0.089 28.669 28.738 0.033 0.000 0.906 6 Q HN 0.558 nan 8.270 nan 0.000 0.426 7 E N -0.651 119.599 120.200 0.082 0.000 2.072 7 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 7 E C 2.014 178.602 176.600 -0.020 0.000 0.985 7 E CA 1.188 57.654 56.400 0.109 0.000 0.801 7 E CB 0.027 29.911 29.700 0.307 0.000 0.750 7 E HN 0.375 nan 8.360 nan 0.000 0.452 8 R N 0.116 120.582 120.500 -0.058 0.000 2.148 8 R HA 0.029 4.368 4.340 -0.000 0.000 0.223 8 R C 2.331 178.557 176.300 -0.124 0.000 1.088 8 R CA 1.059 57.045 56.100 -0.191 0.000 0.985 8 R CB -0.027 30.172 30.300 -0.169 0.000 0.880 8 R HN -0.041 nan 8.270 nan 0.000 0.451 9 S N 0.972 116.638 115.700 -0.056 0.000 2.414 9 S HA 0.070 4.539 4.470 -0.000 0.000 0.227 9 S C 1.963 176.546 174.600 -0.029 0.000 1.022 9 S CA 0.587 58.765 58.200 -0.038 0.000 0.958 9 S CB -0.017 63.172 63.200 -0.017 0.000 0.797 9 S HN 0.187 nan 8.310 nan 0.000 0.493 10 I N 1.160 121.718 120.570 -0.020 0.000 2.208 10 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 10 I C 1.981 178.094 176.117 -0.007 0.000 1.097 10 I CA 1.412 62.708 61.300 -0.006 0.000 1.363 10 I CB -0.443 37.565 38.000 0.013 0.000 1.051 10 I HN 0.264 nan 8.210 nan 0.000 0.413 11 I N 0.785 121.320 120.570 -0.059 0.000 2.277 11 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 11 I C 2.806 178.913 176.117 -0.016 0.000 1.094 11 I CA 1.135 62.381 61.300 -0.090 0.000 1.393 11 I CB -0.376 37.412 38.000 -0.352 0.000 1.078 11 I HN 0.102 nan 8.210 nan 0.000 0.417 12 A N 0.757 123.535 122.820 -0.070 0.000 1.917 12 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 12 A C 2.405 180.018 177.584 0.049 0.000 1.182 12 A CA 2.202 54.231 52.037 -0.014 0.000 0.633 12 A CB -1.562 17.411 19.000 -0.044 0.000 0.819 12 A HN 0.481 nan 8.150 nan 0.000 0.448 13 G N -0.199 108.614 108.800 0.022 0.000 2.404 13 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.215 13 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.215 13 G C 1.525 176.425 174.900 0.000 0.000 1.174 13 G CA 1.006 46.114 45.100 0.013 0.000 0.780 13 G HN 0.484 nan 8.290 nan 0.000 0.537 14 I N -0.207 120.353 120.570 -0.017 0.000 2.118 14 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 14 I C 2.400 178.391 176.117 -0.210 0.000 1.070 14 I CA 1.270 62.480 61.300 -0.151 0.000 1.327 14 I CB -0.283 37.583 38.000 -0.223 0.000 1.034 14 I HN 0.080 nan 8.210 nan 0.000 0.405 15 F N 0.332 120.257 119.950 -0.041 0.000 2.456 15 F HA 0.006 4.532 4.527 -0.000 0.000 0.298 15 F C 2.391 178.260 175.800 0.115 0.000 1.104 15 F CA 0.879 58.904 58.000 0.041 0.000 1.435 15 F CB -0.458 38.557 39.000 0.025 0.000 1.078 15 F HN -0.020 nan 8.300 nan 0.000 0.546 16 A N -0.135 122.784 122.820 0.165 0.000 1.930 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 16 A C 1.898 179.518 177.584 0.060 0.000 1.176 16 A CA 1.715 53.813 52.037 0.102 0.000 0.632 16 A CB -0.825 18.209 19.000 0.057 0.000 0.819 16 A HN 0.412 nan 8.150 nan 0.000 0.445 17 N N -0.904 117.810 118.700 0.023 0.000 2.446 17 N HA 0.060 4.800 4.740 -0.000 0.000 0.179 17 N C 0.322 175.827 175.510 -0.008 0.000 1.054 17 N CA -0.051 52.995 53.050 -0.007 0.000 0.905 17 N CB -0.133 38.332 38.487 -0.037 0.000 0.973 17 N HN 0.354 nan 8.380 nan 0.000 0.448 18 L N 1.726 122.952 121.223 0.006 0.000 2.455 18 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 18 L C 0.109 177.070 176.870 0.151 0.000 1.174 18 L CA 0.290 55.127 54.840 -0.005 0.000 0.869 18 L CB 0.415 42.392 42.059 -0.137 0.000 1.130 18 L HN 0.377 nan 8.230 nan 0.000 0.474 19 N N 3.027 121.769 118.700 0.070 0.000 2.767 19 N HA 0.030 4.770 4.740 -0.000 0.000 0.238 19 N C 0.435 176.034 175.510 0.149 0.000 1.083 19 N CA -0.547 52.559 53.050 0.093 0.000 0.964 19 N CB 0.453 38.951 38.487 0.018 0.000 1.252 19 N HN 0.423 nan 8.380 nan 0.000 0.512 20 Y N 1.848 122.102 120.300 -0.077 0.000 2.181 20 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 20 Y C 2.122 177.975 175.900 -0.078 0.000 1.179 20 Y CA 1.542 59.580 58.100 -0.103 0.000 1.179 20 Y CB -0.405 37.957 38.460 -0.163 0.000 0.973 20 Y HN 0.720 nan 8.280 nan 0.000 0.519 21 E N -1.203 119.064 120.200 0.112 0.000 2.427 21 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 21 E C 1.455 178.069 176.600 0.023 0.000 1.028 21 E CA 1.114 57.550 56.400 0.061 0.000 0.864 21 E CB -0.106 29.625 29.700 0.053 0.000 0.813 21 E HN 0.292 nan 8.360 nan 0.000 0.514 22 D N 0.826 121.232 120.400 0.010 0.000 2.232 22 D HA -0.037 4.603 4.640 -0.000 0.000 0.220 22 D C 1.863 178.133 176.300 -0.049 0.000 0.982 22 D CA 0.725 54.713 54.000 -0.021 0.000 0.892 22 D CB 0.116 40.901 40.800 -0.025 0.000 1.040 22 D HN 0.111 nan 8.370 nan 0.000 0.463 23 I N 1.120 121.644 120.570 -0.077 0.000 2.252 23 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 23 I C 2.519 178.570 176.117 -0.110 0.000 1.102 23 I CA 1.072 62.297 61.300 -0.126 0.000 1.385 23 I CB -1.626 36.249 38.000 -0.208 0.000 1.064 23 I HN 0.070 nan 8.210 nan 0.000 0.414 24 G N 2.151 110.890 108.800 -0.102 0.000 2.453 24 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 24 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 24 G C -0.439 174.429 174.900 -0.053 0.000 1.201 24 G CA 0.654 45.705 45.100 -0.083 0.000 0.784 24 G HN 0.286 nan 8.290 nan 0.000 0.545 25 P HA -0.025 nan 4.420 nan 0.000 0.215 25 P C 1.800 179.075 177.300 -0.042 0.000 1.153 25 P CA 1.393 64.478 63.100 -0.025 0.000 0.853 25 P CB -0.005 31.691 31.700 -0.007 0.000 0.788 26 K N -0.555 119.818 120.400 -0.046 0.000 2.032 26 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 26 K C 2.134 178.703 176.600 -0.052 0.000 1.048 26 K CA 1.780 58.036 56.287 -0.051 0.000 0.927 26 K CB -0.720 31.745 32.500 -0.059 0.000 0.712 26 K HN 0.021 nan 8.250 nan 0.000 0.441 27 A N 1.264 124.052 122.820 -0.053 0.000 1.898 27 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 27 A C 2.071 179.636 177.584 -0.032 0.000 1.181 27 A CA 1.068 53.084 52.037 -0.035 0.000 0.620 27 A CB -0.572 18.411 19.000 -0.028 0.000 0.819 27 A HN 0.291 nan 8.150 nan 0.000 0.442 28 L N -0.750 120.440 121.223 -0.054 0.000 2.027 28 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 28 L C 2.851 179.651 176.870 -0.116 0.000 1.074 28 L CA 1.625 56.411 54.840 -0.090 0.000 0.745 28 L CB -0.586 41.399 42.059 -0.123 0.000 0.898 28 L HN 0.427 nan 8.230 nan 0.000 0.433 29 A N -0.090 122.670 122.820 -0.099 0.000 1.898 29 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 29 A C 2.330 179.869 177.584 -0.075 0.000 1.181 29 A CA 1.660 53.640 52.037 -0.094 0.000 0.620 29 A CB -0.594 18.366 19.000 -0.066 0.000 0.819 29 A HN 0.431 nan 8.150 nan 0.000 0.442 30 R N -0.788 119.678 120.500 -0.057 0.000 2.091 30 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 30 R C 2.353 178.631 176.300 -0.035 0.000 1.136 30 R CA 1.839 57.909 56.100 -0.049 0.000 0.959 30 R CB -0.758 29.524 30.300 -0.030 0.000 0.856 30 R HN 0.661 nan 8.270 nan 0.000 0.437 31 C N 0.127 119.427 119.300 0.001 0.000 2.440 31 C HA 0.021 4.481 4.460 -0.000 0.000 0.278 31 C C 2.393 177.385 174.990 0.002 0.000 1.295 31 C CA 0.480 59.545 59.018 0.080 0.000 1.738 31 C CB -0.960 26.815 27.740 0.058 0.000 1.987 31 C HN 0.543 nan 8.230 nan 0.000 0.492 32 L N 0.232 121.413 121.223 -0.070 0.000 2.141 32 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 32 L C 2.469 179.280 176.870 -0.098 0.000 1.094 32 L CA 1.382 56.168 54.840 -0.089 0.000 0.763 32 L CB -0.562 41.427 42.059 -0.116 0.000 0.908 32 L HN 0.366 nan 8.230 nan 0.000 0.437 33 I N -0.936 119.573 120.570 -0.101 0.000 2.333 33 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 33 I C 2.284 178.293 176.117 -0.179 0.000 1.106 33 I CA 0.716 61.951 61.300 -0.109 0.000 1.411 33 I CB 0.091 38.037 38.000 -0.091 0.000 1.082 33 I HN -0.023 nan 8.210 nan 0.000 0.420 34 V N -0.587 119.164 119.914 -0.272 0.000 2.649 34 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 34 V C 0.109 175.725 176.094 -0.796 0.000 1.054 34 V CA 1.168 63.139 62.300 -0.549 0.000 1.073 34 V CB -0.511 30.884 31.823 -0.713 0.000 0.699 34 V HN 0.314 nan 8.190 nan 0.000 0.463 35 Y N -0.927 119.172 120.300 -0.336 0.000 2.658 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.362 35 Y C -1.999 173.383 175.900 -0.863 0.000 1.017 35 Y CA -2.476 55.160 58.100 -0.773 0.000 1.134 35 Y CB 0.584 38.470 38.460 -0.958 0.000 1.144 35 Y HN 0.165 nan 8.280 nan 0.000 0.655 36 P HA -0.183 nan 4.420 nan 0.000 0.218 36 P C 1.380 178.686 177.300 0.011 0.000 1.148 36 P CA 1.692 64.737 63.100 -0.092 0.000 0.822 36 P CB -0.041 31.677 31.700 0.030 0.000 0.784 37 W N 0.292 121.670 121.300 0.128 0.000 2.389 37 W HA -0.178 4.482 4.660 -0.000 0.000 0.267 37 W C 1.420 178.043 176.519 0.173 0.000 1.219 37 W CA 1.632 59.045 57.345 0.113 0.000 1.189 37 W CB -2.515 27.003 29.460 0.097 0.000 1.129 37 W HN -0.052 nan 8.180 nan 0.000 0.581 38 T N -1.535 112.882 114.554 -0.228 0.000 2.962 38 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 38 T C 1.520 176.436 174.700 0.360 0.000 1.088 38 T CA 1.474 63.654 62.100 0.134 0.000 1.127 38 T CB -0.636 68.224 68.868 -0.014 0.000 0.883 38 T HN 0.506 nan 8.240 nan 0.000 0.493 39 Q N 0.767 120.693 119.800 0.211 0.000 2.234 39 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 39 Q C 2.435 178.550 176.000 0.191 0.000 0.980 39 Q CA 1.244 57.189 55.803 0.237 0.000 0.869 39 Q CB -0.367 28.443 28.738 0.121 0.000 0.912 39 Q HN 0.578 nan 8.270 nan 0.000 0.436 40 R N 0.378 120.925 120.500 0.079 0.000 2.117 40 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 40 R C 1.220 177.345 176.300 -0.292 0.000 1.143 40 R CA 1.549 57.562 56.100 -0.145 0.000 0.968 40 R CB -0.137 29.980 30.300 -0.306 0.000 0.863 40 R HN 0.337 nan 8.270 nan 0.000 0.444 41 Y N -1.491 118.735 120.300 -0.124 0.000 2.578 41 Y HA 0.000 4.550 4.550 -0.000 0.000 0.297 41 Y C 0.326 175.785 175.900 -0.735 0.000 1.176 41 Y CA 0.220 58.057 58.100 -0.438 0.000 1.315 41 Y CB 0.331 38.423 38.460 -0.612 0.000 1.031 41 Y HN -0.008 nan 8.280 nan 0.000 0.524 42 F N -1.281 118.683 119.950 0.023 0.000 2.908 42 F HA 0.395 4.922 4.527 -0.000 0.000 0.328 42 F C 1.587 177.446 175.800 0.098 0.000 1.211 42 F CA -0.745 57.206 58.000 -0.081 0.000 1.291 42 F CB 0.132 38.965 39.000 -0.278 0.000 0.962 42 F HN -0.068 nan 8.300 nan 0.000 0.505 43 G N 0.192 109.091 108.800 0.165 0.000 2.421 43 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 43 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 43 G C 1.835 176.844 174.900 0.182 0.000 1.143 43 G CA 0.771 45.955 45.100 0.141 0.000 0.784 43 G HN 0.419 nan 8.290 nan 0.000 0.541 44 A N -0.305 122.654 122.820 0.232 0.000 2.225 44 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 44 A C 1.687 179.362 177.584 0.151 0.000 1.164 44 A CA 0.746 52.887 52.037 0.173 0.000 0.710 44 A CB -0.435 18.639 19.000 0.123 0.000 0.780 44 A HN 0.416 nan 8.150 nan 0.000 0.473 45 Y N -0.744 119.614 120.300 0.097 0.000 2.468 45 Y HA 0.380 4.930 4.550 -0.000 0.000 0.268 45 Y C 1.773 177.713 175.900 0.066 0.000 1.177 45 Y CA -0.058 58.101 58.100 0.098 0.000 1.265 45 Y CB -0.260 38.292 38.460 0.154 0.000 1.103 45 Y HN 0.484 nan 8.280 nan 0.000 0.522 46 G N 0.185 109.085 108.800 0.166 0.000 2.498 46 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 46 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 46 G C -0.577 174.384 174.900 0.101 0.000 1.170 46 G CA -0.192 44.968 45.100 0.100 0.000 0.944 46 G HN 0.205 nan 8.290 nan 0.000 0.567 47 D N 1.578 122.022 120.400 0.074 0.000 2.346 47 D HA 0.358 4.998 4.640 -0.000 0.000 0.267 47 D C 1.410 177.745 176.300 0.058 0.000 1.320 47 D CA 0.260 54.294 54.000 0.057 0.000 0.951 47 D CB -0.124 40.700 40.800 0.040 0.000 1.079 47 D HN 0.414 nan 8.370 nan 0.000 0.509 48 L N 2.601 123.859 121.223 0.059 0.000 2.858 48 L HA 0.011 4.351 4.340 -0.000 0.000 0.251 48 L C 2.282 179.173 176.870 0.034 0.000 1.149 48 L CA -0.064 54.805 54.840 0.049 0.000 0.955 48 L CB 0.024 42.124 42.059 0.069 0.000 1.289 48 L HN 0.319 nan 8.230 nan 0.000 0.542 49 S N 0.219 115.938 115.700 0.033 0.000 2.369 49 S HA -0.163 4.306 4.470 -0.000 0.000 0.225 49 S C 1.217 175.826 174.600 0.016 0.000 1.043 49 S CA 1.703 59.918 58.200 0.025 0.000 1.074 49 S CB -0.913 62.301 63.200 0.024 0.000 0.962 49 S HN 0.494 nan 8.310 nan 0.000 0.433 50 T N -1.809 112.751 114.554 0.011 0.000 2.944 50 T HA 0.587 4.936 4.350 -0.000 0.000 0.284 50 T C -2.268 172.429 174.700 -0.004 0.000 1.010 50 T CA -1.938 60.163 62.100 0.003 0.000 1.025 50 T CB 1.219 70.088 68.868 0.002 0.000 1.079 50 T HN -0.045 nan 8.240 nan 0.000 0.516 51 P HA -0.094 nan 4.420 nan 0.000 0.216 51 P C 1.101 178.392 177.300 -0.016 0.000 1.153 51 P CA 1.011 64.098 63.100 -0.021 0.000 0.858 51 P CB 0.010 31.693 31.700 -0.028 0.000 0.789 52 D N -0.563 119.830 120.400 -0.011 0.000 2.104 52 D HA -0.170 4.469 4.640 -0.000 0.000 0.194 52 D C 2.015 178.314 176.300 -0.003 0.000 0.994 52 D CA 1.786 55.782 54.000 -0.007 0.000 0.830 52 D CB -0.785 40.012 40.800 -0.005 0.000 0.959 52 D HN 0.066 nan 8.370 nan 0.000 0.452 53 A N 0.915 123.737 122.820 0.002 0.000 1.908 53 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 53 A C 2.435 180.024 177.584 0.008 0.000 1.181 53 A CA 1.061 53.103 52.037 0.009 0.000 0.627 53 A CB -0.786 18.223 19.000 0.015 0.000 0.818 53 A HN 0.215 nan 8.150 nan 0.000 0.445 54 I N -0.607 119.962 120.570 -0.001 0.000 2.226 54 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 54 I C 2.474 178.581 176.117 -0.016 0.000 1.100 54 I CA 1.578 62.870 61.300 -0.013 0.000 1.374 54 I CB -0.267 37.715 38.000 -0.031 0.000 1.057 54 I HN 0.305 nan 8.210 nan 0.000 0.413 55 K N 0.482 120.872 120.400 -0.016 0.000 2.097 55 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 55 K C 1.901 178.498 176.600 -0.005 0.000 1.050 55 K CA 1.396 57.673 56.287 -0.016 0.000 0.938 55 K CB -0.318 32.171 32.500 -0.018 0.000 0.718 55 K HN 0.400 nan 8.250 nan 0.000 0.442 56 G N 0.996 109.796 108.800 0.001 0.000 3.088 56 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.212 56 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.212 56 G C 0.080 174.991 174.900 0.018 0.000 1.173 56 G CA -0.346 44.759 45.100 0.008 0.000 0.779 56 G HN 0.216 nan 8.290 nan 0.000 0.540 57 N N 0.344 119.058 118.700 0.023 0.000 2.442 57 N HA 0.417 5.156 4.740 -0.000 0.000 0.265 57 N C 1.423 176.967 175.510 0.056 0.000 1.138 57 N CA 0.218 53.295 53.050 0.044 0.000 0.956 57 N CB 1.127 39.647 38.487 0.055 0.000 1.067 57 N HN -0.017 nan 8.380 nan 0.000 0.474 58 A N 3.729 126.582 122.820 0.055 0.000 2.016 58 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 58 A C 1.945 179.578 177.584 0.082 0.000 1.162 58 A CA 0.990 53.060 52.037 0.055 0.000 0.662 58 A CB -0.110 18.913 19.000 0.037 0.000 0.812 58 A HN 0.740 nan 8.150 nan 0.000 0.450 59 K N -0.558 119.904 120.400 0.105 0.000 2.167 59 K HA 0.075 4.394 4.320 -0.000 0.000 0.203 59 K C 1.548 178.347 176.600 0.332 0.000 1.052 59 K CA 0.671 57.040 56.287 0.137 0.000 0.956 59 K CB -0.046 32.466 32.500 0.019 0.000 0.735 59 K HN 0.331 nan 8.250 nan 0.000 0.451 60 I N 0.785 121.513 120.570 0.264 0.000 2.333 60 I HA -0.128 4.042 4.170 -0.000 0.000 0.246 60 I C 2.279 178.459 176.117 0.105 0.000 1.106 60 I CA 1.020 62.410 61.300 0.150 0.000 1.411 60 I CB -1.136 36.873 38.000 0.015 0.000 1.082 60 I HN 0.090 nan 8.210 nan 0.000 0.420 61 A N 0.977 123.851 122.820 0.089 0.000 1.877 61 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 61 A C 2.573 180.216 177.584 0.099 0.000 1.186 61 A CA 2.129 54.205 52.037 0.066 0.000 0.620 61 A CB -0.842 18.187 19.000 0.048 0.000 0.822 61 A HN 0.396 nan 8.150 nan 0.000 0.443 62 A N -1.253 121.651 122.820 0.140 0.000 1.877 62 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 62 A C 2.089 179.804 177.584 0.217 0.000 1.186 62 A CA 2.190 54.325 52.037 0.163 0.000 0.620 62 A CB -0.882 18.213 19.000 0.158 0.000 0.822 62 A HN 0.705 nan 8.150 nan 0.000 0.443 63 H N -0.322 118.858 119.070 0.184 0.000 2.389 63 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 63 H C 2.196 177.594 175.328 0.117 0.000 1.081 63 H CA 1.418 57.590 56.048 0.206 0.000 1.345 63 H CB -0.607 29.336 29.762 0.302 0.000 1.393 63 H HN 0.355 nan 8.280 nan 0.000 0.520 64 G N 0.072 108.875 108.800 0.005 0.000 2.446 64 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 64 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 64 G C 1.921 176.785 174.900 -0.060 0.000 1.168 64 G CA 1.642 46.704 45.100 -0.063 0.000 0.771 64 G HN 0.490 nan 8.290 nan 0.000 0.551 65 V N 0.225 120.142 119.914 0.004 0.000 2.407 65 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 65 V C 2.424 178.536 176.094 0.031 0.000 1.055 65 V CA 2.818 65.130 62.300 0.021 0.000 1.049 65 V CB -0.498 31.380 31.823 0.092 0.000 0.662 65 V HN 0.371 nan 8.190 nan 0.000 0.455 66 K N -0.315 120.128 120.400 0.071 0.000 2.074 66 K HA -0.147 4.172 4.320 -0.000 0.000 0.209 66 K C 2.093 178.699 176.600 0.009 0.000 1.048 66 K CA 2.050 58.397 56.287 0.101 0.000 0.926 66 K CB -0.341 32.208 32.500 0.082 0.000 0.713 66 K HN 0.537 nan 8.250 nan 0.000 0.444 67 V N 1.594 121.424 119.914 -0.140 0.000 2.282 67 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 67 V C 2.347 178.442 176.094 0.002 0.000 1.057 67 V CA 1.429 63.683 62.300 -0.076 0.000 1.032 67 V CB -0.420 31.349 31.823 -0.089 0.000 0.645 67 V HN 0.340 nan 8.190 nan 0.000 0.447 68 L N -0.461 120.726 121.223 -0.060 0.000 2.046 68 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 68 L C 2.395 179.281 176.870 0.026 0.000 1.077 68 L CA 2.110 56.872 54.840 -0.131 0.000 0.747 68 L CB -1.644 40.097 42.059 -0.530 0.000 0.896 68 L HN 0.477 nan 8.230 nan 0.000 0.432 69 H N -1.407 117.816 119.070 0.256 0.000 2.456 69 H HA -0.084 4.472 4.556 -0.000 0.000 0.296 69 H C 2.113 177.534 175.328 0.155 0.000 1.079 69 H CA 0.859 57.086 56.048 0.298 0.000 1.322 69 H CB -0.068 29.831 29.762 0.228 0.000 1.388 69 H HN 0.405 nan 8.280 nan 0.000 0.538 70 G N 0.263 109.176 108.800 0.189 0.000 2.443 70 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 70 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 70 G C 1.510 176.505 174.900 0.158 0.000 1.131 70 G CA 0.470 45.613 45.100 0.072 0.000 0.775 70 G HN 0.275 nan 8.290 nan 0.000 0.547 71 L N 0.018 121.366 121.223 0.208 0.000 2.109 71 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 71 L C 2.460 179.368 176.870 0.064 0.000 1.086 71 L CA 0.994 55.972 54.840 0.231 0.000 0.760 71 L CB -0.332 41.923 42.059 0.327 0.000 0.910 71 L HN 0.095 nan 8.230 nan 0.000 0.437 72 D N 0.379 120.809 120.400 0.050 0.000 2.133 72 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 72 D C 2.296 178.624 176.300 0.048 0.000 0.997 72 D CA 1.124 55.135 54.000 0.019 0.000 0.840 72 D CB 0.023 41.011 40.800 0.314 0.000 0.947 72 D HN 0.044 nan 8.370 nan 0.000 0.452 73 R N -0.201 120.365 120.500 0.111 0.000 2.103 73 R HA -0.174 4.165 4.340 -0.000 0.000 0.242 73 R C 2.017 178.419 176.300 0.171 0.000 1.142 73 R CA 1.567 57.733 56.100 0.109 0.000 0.960 73 R CB -0.255 30.081 30.300 0.060 0.000 0.858 73 R HN 0.202 nan 8.270 nan 0.000 0.439 74 A N -0.009 122.978 122.820 0.277 0.000 1.968 74 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 74 A C 2.227 179.912 177.584 0.168 0.000 1.169 74 A CA 1.121 53.288 52.037 0.217 0.000 0.638 74 A CB -0.261 18.717 19.000 -0.037 0.000 0.812 74 A HN 0.215 nan 8.150 nan 0.000 0.446 75 V N 0.578 120.519 119.914 0.045 0.000 2.343 75 V HA -0.218 3.901 4.120 -0.000 0.000 0.247 75 V C 2.257 178.283 176.094 -0.114 0.000 1.051 75 V CA 2.083 64.263 62.300 -0.199 0.000 1.036 75 V CB -0.534 30.979 31.823 -0.516 0.000 0.654 75 V HN 0.386 nan 8.190 nan 0.000 0.451 76 K N 0.327 120.700 120.400 -0.045 0.000 2.439 76 K HA -0.002 4.318 4.320 -0.000 0.000 0.197 76 K C 0.549 177.145 176.600 -0.007 0.000 1.041 76 K CA 0.645 56.919 56.287 -0.023 0.000 0.970 76 K CB -0.532 31.971 32.500 0.004 0.000 0.773 76 K HN 0.554 nan 8.250 nan 0.000 0.479 77 N N -0.268 118.441 118.700 0.014 0.000 2.646 77 N HA 0.231 4.971 4.740 -0.000 0.000 0.303 77 N C 0.320 175.860 175.510 0.050 0.000 1.921 77 N CA -0.063 53.010 53.050 0.038 0.000 0.872 77 N CB 0.496 39.025 38.487 0.070 0.000 1.327 77 N HN -0.100 nan 8.380 nan 0.000 0.492 78 M N -0.305 119.295 119.600 -0.000 0.000 2.374 78 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 78 M C 0.541 176.975 176.300 0.223 0.000 1.067 78 M CA 1.393 56.694 55.300 0.000 0.000 1.103 78 M CB 0.177 32.556 32.600 -0.368 0.000 1.402 78 M HN 0.290 nan 8.290 nan 0.000 0.444 79 D N -0.137 120.364 120.400 0.169 0.000 2.346 79 D HA 0.009 4.648 4.640 -0.000 0.000 0.206 79 D C 0.034 176.416 176.300 0.136 0.000 1.001 79 D CA 0.709 54.831 54.000 0.205 0.000 0.871 79 D CB -0.049 40.843 40.800 0.154 0.000 0.943 79 D HN 0.426 nan 8.370 nan 0.000 0.518 80 N N 0.319 119.084 118.700 0.108 0.000 2.598 80 N HA 0.248 4.988 4.740 -0.000 0.000 0.309 80 N C 0.945 176.508 175.510 0.088 0.000 1.645 80 N CA -0.080 53.022 53.050 0.085 0.000 0.936 80 N CB 0.675 39.203 38.487 0.069 0.000 1.323 80 N HN 0.054 nan 8.380 nan 0.000 0.497 81 I N -0.010 120.607 120.570 0.078 0.000 2.353 81 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 81 I C 1.513 177.656 176.117 0.043 0.000 1.119 81 I CA 0.958 62.275 61.300 0.028 0.000 1.417 81 I CB -0.062 37.871 38.000 -0.112 0.000 1.078 81 I HN 0.294 nan 8.210 nan 0.000 0.421 82 N N 0.519 119.254 118.700 0.057 0.000 2.061 82 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 82 N C 1.680 177.244 175.510 0.090 0.000 1.030 82 N CA 1.454 54.551 53.050 0.078 0.000 0.856 82 N CB -0.024 38.523 38.487 0.101 0.000 1.023 82 N HN 0.268 nan 8.380 nan 0.000 0.424 83 E N 0.754 121.004 120.200 0.084 0.000 2.046 83 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 83 E C 1.969 178.622 176.600 0.088 0.000 0.982 83 E CA 0.979 57.421 56.400 0.070 0.000 0.800 83 E CB -0.488 29.245 29.700 0.055 0.000 0.756 83 E HN 0.366 nan 8.360 nan 0.000 0.449 84 A N -0.381 122.514 122.820 0.125 0.000 2.024 84 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 84 A C 1.510 179.177 177.584 0.137 0.000 1.164 84 A CA 1.290 53.413 52.037 0.143 0.000 0.643 84 A CB -0.593 18.526 19.000 0.199 0.000 0.806 84 A HN 0.369 nan 8.150 nan 0.000 0.451 85 Y N -0.226 120.053 120.300 -0.035 0.000 2.467 85 Y HA 0.008 4.558 4.550 -0.000 0.000 0.250 85 Y C 2.522 178.386 175.900 -0.060 0.000 1.155 85 Y CA 0.332 58.393 58.100 -0.065 0.000 1.249 85 Y CB 0.373 38.769 38.460 -0.107 0.000 1.146 85 Y HN 0.483 nan 8.280 nan 0.000 0.524 86 S N -0.225 115.512 115.700 0.063 0.000 2.370 86 S HA -0.277 4.192 4.470 -0.000 0.000 0.226 86 S C 1.708 176.308 174.600 0.000 0.000 1.033 86 S CA 1.701 59.916 58.200 0.024 0.000 1.011 86 S CB -0.338 62.874 63.200 0.020 0.000 0.852 86 S HN 0.523 nan 8.310 nan 0.000 0.457 87 E N 0.275 120.465 120.200 -0.018 0.000 2.106 87 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 87 E C 1.908 178.499 176.600 -0.015 0.000 0.984 87 E CA 0.799 57.187 56.400 -0.020 0.000 0.806 87 E CB -0.134 29.550 29.700 -0.028 0.000 0.750 87 E HN 0.293 nan 8.360 nan 0.000 0.458 88 L N 0.219 121.407 121.223 -0.058 0.000 2.109 88 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 88 L C 2.325 179.222 176.870 0.046 0.000 1.086 88 L CA 1.417 56.240 54.840 -0.029 0.000 0.760 88 L CB -0.921 40.972 42.059 -0.277 0.000 0.910 88 L HN 0.041 nan 8.230 nan 0.000 0.437 89 S N -1.036 114.664 115.700 0.001 0.000 2.359 89 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 89 S C 2.088 176.714 174.600 0.043 0.000 1.038 89 S CA 1.848 60.055 58.200 0.011 0.000 1.051 89 S CB -0.336 62.860 63.200 -0.007 0.000 0.944 89 S HN 0.221 nan 8.310 nan 0.000 0.433 90 V N 2.092 122.019 119.914 0.021 0.000 2.392 90 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 90 V C 2.433 178.528 176.094 0.002 0.000 1.059 90 V CA 1.933 64.238 62.300 0.007 0.000 1.051 90 V CB -0.770 31.052 31.823 -0.003 0.000 0.658 90 V HN 0.552 nan 8.190 nan 0.000 0.455 91 L N -0.526 120.714 121.223 0.029 0.000 2.056 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 91 L C 2.242 179.086 176.870 -0.042 0.000 1.078 91 L CA 2.155 56.993 54.840 -0.002 0.000 0.749 91 L CB -0.693 41.385 42.059 0.032 0.000 0.901 91 L HN 0.378 nan 8.230 nan 0.000 0.433 92 H N -2.103 116.965 119.070 -0.004 0.000 2.431 92 H HA 0.142 4.698 4.556 -0.000 0.000 0.295 92 H C 2.187 177.581 175.328 0.110 0.000 1.038 92 H CA 1.351 57.446 56.048 0.078 0.000 1.360 92 H CB 0.356 30.185 29.762 0.110 0.000 1.433 92 H HN 0.305 nan 8.280 nan 0.000 0.536 93 S N -0.910 114.892 115.700 0.169 0.000 2.591 93 S HA -0.023 4.446 4.470 -0.000 0.000 0.235 93 S C 1.108 175.696 174.600 -0.019 0.000 1.074 93 S CA 0.347 58.623 58.200 0.127 0.000 0.925 93 S CB 0.365 63.656 63.200 0.152 0.000 0.818 93 S HN 0.366 nan 8.310 nan 0.000 0.535 94 D N 0.984 121.350 120.400 -0.057 0.000 2.333 94 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 94 D C 1.598 177.736 176.300 -0.270 0.000 0.984 94 D CA 0.653 54.596 54.000 -0.095 0.000 0.873 94 D CB 0.240 41.023 40.800 -0.028 0.000 0.935 94 D HN 0.336 nan 8.370 nan 0.000 0.521 95 K N 0.039 120.242 120.400 -0.328 0.000 2.273 95 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 95 K C 1.441 177.677 176.600 -0.607 0.000 1.072 95 K CA -0.188 55.868 56.287 -0.386 0.000 0.953 95 K CB 0.376 32.784 32.500 -0.154 0.000 1.043 95 K HN -0.151 nan 8.250 nan 0.000 0.477 96 L N 2.127 123.126 121.223 -0.373 0.000 2.418 96 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 96 L C -0.105 176.818 176.870 0.088 0.000 1.125 96 L CA 1.304 56.078 54.840 -0.109 0.000 0.835 96 L CB -1.165 40.813 42.059 -0.136 0.000 0.953 96 L HN 0.374 nan 8.230 nan 0.000 0.454 97 H N -1.690 117.423 119.070 0.070 0.000 2.527 97 H HA -0.127 4.429 4.556 -0.000 0.000 0.321 97 H C 0.294 175.656 175.328 0.057 0.000 1.092 97 H CA -0.178 55.909 56.048 0.066 0.000 1.118 97 H CB -2.196 27.601 29.762 0.059 0.000 1.536 97 H HN 0.031 nan 8.280 nan 0.000 0.407 98 V N 1.698 121.636 119.914 0.041 0.000 2.521 98 V HA -0.064 4.055 4.120 -0.000 0.000 0.286 98 V C 1.323 177.279 176.094 -0.230 0.000 1.034 98 V CA 0.078 62.279 62.300 -0.165 0.000 1.045 98 V CB 1.276 32.872 31.823 -0.379 0.000 0.974 98 V HN 0.468 nan 8.190 nan 0.000 0.480 99 D N 8.280 128.600 120.400 -0.134 0.000 2.493 99 D HA 0.014 4.653 4.640 -0.000 0.000 0.240 99 D C -1.293 174.775 176.300 -0.386 0.000 1.142 99 D CA -1.116 52.788 54.000 -0.160 0.000 0.872 99 D CB 1.746 42.505 40.800 -0.069 0.000 1.173 99 D HN 0.319 nan 8.370 nan 0.000 0.467 100 P HA -0.135 nan 4.420 nan 0.000 0.226 100 P C 0.628 177.782 177.300 -0.244 0.000 1.146 100 P CA 0.867 63.740 63.100 -0.378 0.000 0.773 100 P CB 0.329 32.026 31.700 -0.006 0.000 0.772 101 D N -0.780 119.518 120.400 -0.171 0.000 2.277 101 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 101 D C 1.773 178.023 176.300 -0.083 0.000 0.962 101 D CA 0.595 54.550 54.000 -0.075 0.000 0.865 101 D CB -0.276 40.501 40.800 -0.039 0.000 0.939 101 D HN 0.002 nan 8.370 nan 0.000 0.510 102 N N -0.266 118.335 118.700 -0.165 0.000 2.381 102 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 102 N C 1.082 176.569 175.510 -0.037 0.000 1.025 102 N CA 0.585 53.574 53.050 -0.102 0.000 0.888 102 N CB -0.088 38.344 38.487 -0.091 0.000 0.965 102 N HN 0.269 nan 8.380 nan 0.000 0.438 103 F N 1.427 121.379 119.950 0.004 0.000 2.234 103 F HA 0.084 4.611 4.527 -0.000 0.000 0.296 103 F C 2.528 178.314 175.800 -0.024 0.000 1.089 103 F CA 0.335 58.329 58.000 -0.009 0.000 1.343 103 F CB -0.596 38.390 39.000 -0.022 0.000 1.040 103 F HN -0.008 nan 8.300 nan 0.000 0.498 104 R N 0.460 121.054 120.500 0.157 0.000 2.075 104 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 104 R C 2.060 178.374 176.300 0.023 0.000 1.126 104 R CA 1.285 57.431 56.100 0.078 0.000 0.963 104 R CB -0.290 30.043 30.300 0.055 0.000 0.858 104 R HN 0.083 nan 8.270 nan 0.000 0.435 105 I N 1.522 122.062 120.570 -0.051 0.000 2.127 105 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 105 I C 2.376 178.452 176.117 -0.068 0.000 1.075 105 I CA 0.989 62.177 61.300 -0.187 0.000 1.334 105 I CB -1.277 36.445 38.000 -0.462 0.000 1.040 105 I HN 0.284 nan 8.210 nan 0.000 0.405 106 L N 1.187 122.409 121.223 -0.001 0.000 2.079 106 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 106 L C 2.321 179.242 176.870 0.086 0.000 1.081 106 L CA 2.232 57.108 54.840 0.061 0.000 0.752 106 L CB -1.341 40.781 42.059 0.105 0.000 0.896 106 L HN 0.251 nan 8.230 nan 0.000 0.433 107 G N -1.307 107.545 108.800 0.087 0.000 2.408 107 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 107 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 107 G C 1.225 176.204 174.900 0.132 0.000 1.150 107 G CA 0.714 45.872 45.100 0.097 0.000 0.776 107 G HN 0.427 nan 8.290 nan 0.000 0.542 108 D N 0.482 120.945 120.400 0.103 0.000 2.104 108 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 108 D C 2.580 178.958 176.300 0.129 0.000 0.994 108 D CA 1.120 55.194 54.000 0.124 0.000 0.830 108 D CB -0.754 40.112 40.800 0.110 0.000 0.959 108 D HN 0.299 nan 8.370 nan 0.000 0.452 109 C N 0.531 119.906 119.300 0.124 0.000 2.413 109 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 109 C C 2.670 177.697 174.990 0.061 0.000 1.265 109 C CA 0.039 59.119 59.018 0.102 0.000 1.752 109 C CB -1.003 26.799 27.740 0.105 0.000 1.998 109 C HN 0.323 nan 8.230 nan 0.000 0.489 110 L N 1.031 122.309 121.223 0.092 0.000 2.093 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 110 L C 2.400 179.313 176.870 0.072 0.000 1.085 110 L CA 2.123 57.016 54.840 0.088 0.000 0.755 110 L CB -1.290 40.874 42.059 0.176 0.000 0.904 110 L HN 0.246 nan 8.230 nan 0.000 0.435 111 T N -0.966 113.696 114.554 0.181 0.000 2.821 111 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 111 T C 2.001 176.626 174.700 -0.126 0.000 1.046 111 T CA 1.625 63.810 62.100 0.141 0.000 1.139 111 T CB -0.435 68.628 68.868 0.326 0.000 0.871 111 T HN 0.372 nan 8.240 nan 0.000 0.454 112 V N 0.901 120.787 119.914 -0.048 0.000 2.427 112 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 112 V C 2.269 178.260 176.094 -0.171 0.000 1.051 112 V CA 1.534 63.775 62.300 -0.099 0.000 1.048 112 V CB -0.745 31.067 31.823 -0.018 0.000 0.666 112 V HN 0.336 nan 8.190 nan 0.000 0.456 113 V N 0.265 120.089 119.914 -0.150 0.000 2.358 113 V HA -0.163 3.956 4.120 -0.000 0.000 0.246 113 V C 2.503 178.440 176.094 -0.261 0.000 1.047 113 V CA 2.459 64.659 62.300 -0.165 0.000 1.035 113 V CB -0.463 31.287 31.823 -0.121 0.000 0.658 113 V HN 0.525 nan 8.190 nan 0.000 0.452 114 I N 0.305 120.657 120.570 -0.364 0.000 2.286 114 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 114 I C 2.642 178.356 176.117 -0.671 0.000 1.115 114 I CA 1.394 62.381 61.300 -0.522 0.000 1.392 114 I CB -0.513 37.078 38.000 -0.681 0.000 1.065 114 I HN 0.304 nan 8.210 nan 0.000 0.418 115 A N 0.818 123.111 122.820 -0.878 0.000 1.858 115 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 115 A C 2.566 179.942 177.584 -0.346 0.000 1.190 115 A CA 1.894 53.421 52.037 -0.851 0.000 0.617 115 A CB -0.931 17.687 19.000 -0.637 0.000 0.827 115 A HN 0.423 nan 8.150 nan 0.000 0.443 116 A N 0.093 122.764 122.820 -0.248 0.000 1.940 116 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 116 A C 2.078 179.578 177.584 -0.140 0.000 1.176 116 A CA 1.911 53.858 52.037 -0.148 0.000 0.631 116 A CB -0.808 18.122 19.000 -0.117 0.000 0.814 116 A HN 0.719 nan 8.150 nan 0.000 0.446 117 N N -0.080 118.511 118.700 -0.182 0.000 2.080 117 N HA -0.081 4.658 4.740 -0.000 0.000 0.189 117 N C 1.753 177.191 175.510 -0.120 0.000 1.036 117 N CA 1.571 54.533 53.050 -0.148 0.000 0.846 117 N CB -0.160 38.219 38.487 -0.180 0.000 1.015 117 N HN 0.498 nan 8.380 nan 0.000 0.423 118 L N 0.292 121.428 121.223 -0.144 0.000 2.240 118 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 118 L C 1.837 178.695 176.870 -0.020 0.000 1.106 118 L CA 0.603 55.398 54.840 -0.075 0.000 0.793 118 L CB -0.804 41.226 42.059 -0.048 0.000 0.927 118 L HN 0.392 nan 8.230 nan 0.000 0.446 119 G N 0.908 109.696 108.800 -0.020 0.000 2.565 119 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.295 119 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.295 119 G C 0.535 175.469 174.900 0.057 0.000 1.165 119 G CA 0.434 45.541 45.100 0.011 0.000 0.977 119 G HN 0.277 nan 8.290 nan 0.000 0.546 120 D N 1.324 121.745 120.400 0.035 0.000 2.263 120 D HA 0.124 4.764 4.640 -0.000 0.000 0.208 120 D C 2.620 178.944 176.300 0.040 0.000 0.971 120 D CA 1.642 55.663 54.000 0.034 0.000 0.867 120 D CB -0.514 40.296 40.800 0.016 0.000 0.929 120 D HN 0.745 nan 8.370 nan 0.000 0.492 121 A N 0.224 123.071 122.820 0.045 0.000 2.119 121 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 121 A C 1.181 178.816 177.584 0.085 0.000 1.152 121 A CA -0.064 51.998 52.037 0.041 0.000 0.708 121 A CB -0.663 18.351 19.000 0.023 0.000 0.805 121 A HN 0.206 nan 8.150 nan 0.000 0.460 122 F N 3.074 122.992 119.950 -0.053 0.000 2.669 122 F HA 0.178 4.705 4.527 -0.000 0.000 0.353 122 F C 1.285 177.071 175.800 -0.023 0.000 1.192 122 F CA -0.184 57.783 58.000 -0.055 0.000 1.317 122 F CB -0.406 38.552 39.000 -0.070 0.000 1.652 122 F HN 0.208 nan 8.300 nan 0.000 0.608 123 T N -1.747 112.722 114.554 -0.142 0.000 2.724 123 T HA -0.020 4.329 4.350 -0.000 0.000 0.324 123 T C 1.523 176.072 174.700 -0.252 0.000 1.071 123 T CA -0.384 61.633 62.100 -0.138 0.000 1.061 123 T CB 0.927 69.741 68.868 -0.090 0.000 0.990 123 T HN 0.128 nan 8.240 nan 0.000 0.543 124 V N 1.696 121.521 119.914 -0.149 0.000 2.252 124 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 124 V C 2.906 178.907 176.094 -0.155 0.000 1.056 124 V CA 2.555 64.770 62.300 -0.142 0.000 1.022 124 V CB -1.217 30.566 31.823 -0.066 0.000 0.641 124 V HN 1.109 nan 8.190 nan 0.000 0.445 125 E N -0.116 120.018 120.200 -0.109 0.000 2.153 125 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 125 E C 1.982 178.526 176.600 -0.093 0.000 0.988 125 E CA 1.866 58.221 56.400 -0.074 0.000 0.811 125 E CB -0.348 29.327 29.700 -0.041 0.000 0.746 125 E HN 0.600 nan 8.360 nan 0.000 0.466 126 T N 0.770 115.218 114.554 -0.176 0.000 2.777 126 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 126 T C 1.806 176.355 174.700 -0.251 0.000 1.040 126 T CA 1.415 63.400 62.100 -0.192 0.000 1.141 126 T CB -0.201 68.501 68.868 -0.278 0.000 0.868 126 T HN 0.293 nan 8.240 nan 0.000 0.444 127 Q N -0.035 119.435 119.800 -0.549 0.000 2.084 127 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 127 Q C 2.464 178.460 176.000 -0.007 0.000 0.978 127 Q CA 1.537 57.111 55.803 -0.380 0.000 0.844 127 Q CB -0.384 28.055 28.738 -0.499 0.000 0.898 127 Q HN 0.519 nan 8.270 nan 0.000 0.426 128 C N 0.155 119.440 119.300 -0.025 0.000 2.413 128 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 128 C C 2.853 177.911 174.990 0.113 0.000 1.236 128 C CA 1.028 60.071 59.018 0.042 0.000 1.735 128 C CB -1.367 26.385 27.740 0.021 0.000 2.031 128 C HN 0.713 nan 8.230 nan 0.000 0.474 129 A N -0.666 122.231 122.820 0.128 0.000 1.873 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 129 A C 2.002 179.773 177.584 0.311 0.000 1.186 129 A CA 1.523 53.691 52.037 0.217 0.000 0.616 129 A CB -0.907 18.192 19.000 0.164 0.000 0.823 129 A HN 0.565 nan 8.150 nan 0.000 0.442 130 F N 0.391 120.437 119.950 0.160 0.000 2.126 130 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 130 F C 2.545 178.534 175.800 0.314 0.000 1.096 130 F CA 2.218 60.375 58.000 0.261 0.000 1.255 130 F CB -0.027 39.140 39.000 0.278 0.000 0.997 130 F HN 0.335 nan 8.300 nan 0.000 0.479 131 Q N 1.180 121.094 119.800 0.189 0.000 2.119 131 Q HA -0.223 4.116 4.340 -0.000 0.000 0.201 131 Q C 2.116 178.145 176.000 0.048 0.000 0.972 131 Q CA 1.985 57.830 55.803 0.071 0.000 0.847 131 Q CB -0.385 28.422 28.738 0.115 0.000 0.903 131 Q HN 0.482 nan 8.270 nan 0.000 0.433 132 K N -0.994 119.481 120.400 0.124 0.000 2.097 132 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 132 K C 1.900 178.631 176.600 0.218 0.000 1.050 132 K CA 1.187 57.539 56.287 0.108 0.000 0.938 132 K CB -0.383 32.188 32.500 0.117 0.000 0.718 132 K HN 0.319 nan 8.250 nan 0.000 0.442 133 F N 1.342 121.407 119.950 0.191 0.000 2.113 133 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 133 F C 1.691 177.440 175.800 -0.084 0.000 1.103 133 F CA 1.245 59.342 58.000 0.161 0.000 1.248 133 F CB -0.084 38.917 39.000 0.000 0.000 0.999 133 F HN -0.053 nan 8.300 nan 0.000 0.475 134 L N 0.086 121.162 121.223 -0.245 0.000 2.131 134 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 134 L C 2.769 179.482 176.870 -0.261 0.000 1.092 134 L CA 1.104 55.716 54.840 -0.381 0.000 0.759 134 L CB -1.015 40.833 42.059 -0.352 0.000 0.903 134 L HN 0.329 nan 8.230 nan 0.000 0.435 135 A N -0.667 122.061 122.820 -0.154 0.000 1.930 135 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 135 A C 2.295 179.796 177.584 -0.139 0.000 1.175 135 A CA 1.429 53.401 52.037 -0.108 0.000 0.627 135 A CB -0.635 18.311 19.000 -0.089 0.000 0.815 135 A HN 0.200 nan 8.150 nan 0.000 0.443 136 V N 0.150 119.944 119.914 -0.200 0.000 2.358 136 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 136 V C 2.762 178.674 176.094 -0.304 0.000 1.047 136 V CA 1.985 64.152 62.300 -0.221 0.000 1.035 136 V CB -0.536 31.205 31.823 -0.136 0.000 0.658 136 V HN 0.607 nan 8.190 nan 0.000 0.452 137 V N 0.368 119.959 119.914 -0.539 0.000 2.358 137 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 137 V C 2.458 178.292 176.094 -0.434 0.000 1.047 137 V CA 2.389 64.276 62.300 -0.687 0.000 1.035 137 V CB -0.576 30.715 31.823 -0.887 0.000 0.658 137 V HN 0.403 nan 8.190 nan 0.000 0.452 138 V N -1.067 118.690 119.914 -0.261 0.000 2.427 138 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 138 V C 2.380 178.437 176.094 -0.061 0.000 1.051 138 V CA 2.378 64.579 62.300 -0.165 0.000 1.048 138 V CB -1.341 30.500 31.823 0.030 0.000 0.666 138 V HN 0.569 nan 8.190 nan 0.000 0.456 139 F N 2.343 122.199 119.950 -0.157 0.000 2.069 139 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 139 F C 2.515 178.232 175.800 -0.138 0.000 1.113 139 F CA 2.432 60.368 58.000 -0.107 0.000 1.214 139 F CB -0.910 38.020 39.000 -0.116 0.000 0.978 139 F HN 0.260 nan 8.300 nan 0.000 0.474 140 A N 0.770 123.597 122.820 0.012 0.000 1.927 140 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 140 A C 2.270 179.748 177.584 -0.177 0.000 1.185 140 A CA 2.201 54.163 52.037 -0.126 0.000 0.639 140 A CB -1.397 17.444 19.000 -0.266 0.000 0.820 140 A HN 0.557 nan 8.150 nan 0.000 0.451 141 L N -1.046 120.003 121.223 -0.291 0.000 2.291 141 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 141 L C 1.729 178.443 176.870 -0.260 0.000 1.120 141 L CA 0.195 54.786 54.840 -0.416 0.000 0.799 141 L CB -0.473 40.976 42.059 -1.017 0.000 0.925 141 L HN 0.486 nan 8.230 nan 0.000 0.446 142 G N 0.000 108.718 108.800 -0.136 0.000 5.446 142 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 142 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 142 G CA 0.000 45.121 45.100 0.035 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925