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 1hv4_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPDCQAAW QKLVRVVAHA LARKYH 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 0.000 175.965 176.094 -0.215 0.000 1.182 1 V CA 0.000 62.161 62.300 -0.232 0.000 1.235 1 V CB 0.000 31.546 31.823 -0.461 0.000 1.184 2 H N 0.228 119.042 119.070 -0.427 0.000 2.505 2 H HA 0.460 5.015 4.556 -0.000 0.000 0.338 2 H C -2.074 172.984 175.328 -0.450 0.000 1.057 2 H CA -0.534 55.337 56.048 -0.294 0.000 1.202 2 H CB 1.273 30.927 29.762 -0.180 0.000 1.466 2 H HN 0.655 nan 8.280 nan 0.000 0.499 3 W N 4.364 125.368 121.300 -0.493 0.000 2.329 3 W HA 0.235 4.894 4.660 -0.001 0.000 0.312 3 W C 0.350 176.543 176.519 -0.544 0.000 1.054 3 W CA -0.777 56.309 57.345 -0.432 0.000 1.245 3 W CB 1.396 30.707 29.460 -0.248 0.000 1.255 3 W HN 0.565 nan 8.180 nan 0.000 0.436 4 S N 1.475 117.017 115.700 -0.264 0.000 2.573 4 S HA 0.306 4.776 4.470 -0.001 0.000 0.277 4 S C 1.271 175.851 174.600 -0.034 0.000 1.346 4 S CA -0.030 58.076 58.200 -0.156 0.000 1.034 4 S CB 1.464 64.627 63.200 -0.061 0.000 0.879 4 S HN 0.699 nan 8.310 nan 0.000 0.528 5 A N 1.692 124.504 122.820 -0.014 0.000 2.024 5 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 5 A C 2.199 179.783 177.584 0.000 0.000 1.164 5 A CA 1.469 53.506 52.037 -0.000 0.000 0.643 5 A CB -0.696 18.310 19.000 0.010 0.000 0.806 5 A HN 0.924 nan 8.150 nan 0.000 0.451 6 E N 0.295 120.498 120.200 0.005 0.000 2.086 6 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 6 E C 1.611 178.215 176.600 0.006 0.000 0.975 6 E CA 1.024 57.429 56.400 0.008 0.000 0.813 6 E CB -0.783 28.924 29.700 0.011 0.000 0.768 6 E HN 0.753 nan 8.360 nan 0.000 0.457 7 E N 1.463 121.675 120.200 0.020 0.000 2.086 7 E HA -0.210 4.139 4.350 -0.001 0.000 0.200 7 E C 2.077 178.652 176.600 -0.043 0.000 1.012 7 E CA 1.621 58.045 56.400 0.041 0.000 0.812 7 E CB -0.064 29.744 29.700 0.180 0.000 0.743 7 E HN 0.264 nan 8.360 nan 0.000 0.453 8 K N 0.509 120.872 120.400 -0.061 0.000 2.002 8 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 8 K C 2.363 178.905 176.600 -0.097 0.000 1.048 8 K CA 1.249 57.440 56.287 -0.159 0.000 0.930 8 K CB -0.246 32.173 32.500 -0.134 0.000 0.714 8 K HN 0.145 nan 8.250 nan 0.000 0.438 9 Q N 1.120 120.898 119.800 -0.036 0.000 2.029 9 Q HA -0.231 4.108 4.340 -0.001 0.000 0.209 9 Q C 2.145 178.164 176.000 0.031 0.000 0.999 9 Q CA 1.502 57.307 55.803 0.004 0.000 0.857 9 Q CB -0.075 28.671 28.738 0.015 0.000 0.926 9 Q HN 0.209 nan 8.270 nan 0.000 0.415 10 L N 0.572 121.814 121.223 0.031 0.000 2.051 10 L HA -0.250 4.089 4.340 -0.001 0.000 0.214 10 L C 2.487 179.451 176.870 0.157 0.000 1.076 10 L CA 1.700 56.589 54.840 0.082 0.000 0.758 10 L CB -1.144 40.950 42.059 0.058 0.000 0.890 10 L HN 0.415 nan 8.230 nan 0.000 0.433 11 I N -0.562 120.013 120.570 0.008 0.000 2.193 11 I HA -0.264 3.906 4.170 -0.001 0.000 0.240 11 I C 2.568 178.786 176.117 0.168 0.000 1.084 11 I CA 1.671 62.932 61.300 -0.066 0.000 1.365 11 I CB -0.456 37.203 38.000 -0.567 0.000 1.064 11 I HN 0.354 nan 8.210 nan 0.000 0.410 12 T N -1.187 113.404 114.554 0.063 0.000 2.833 12 T HA -0.066 4.284 4.350 -0.001 0.000 0.269 12 T C 1.953 176.808 174.700 0.259 0.000 1.054 12 T CA 1.069 63.269 62.100 0.166 0.000 1.135 12 T CB -1.089 67.818 68.868 0.064 0.000 0.869 12 T HN 0.422 nan 8.240 nan 0.000 0.466 13 G N 1.692 110.610 108.800 0.197 0.000 2.453 13 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.215 13 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.215 13 G C 1.414 176.447 174.900 0.221 0.000 1.201 13 G CA 0.828 46.035 45.100 0.179 0.000 0.784 13 G HN 0.452 nan 8.290 nan 0.000 0.545 14 L N -0.105 121.269 121.223 0.252 0.000 2.081 14 L HA -0.039 4.301 4.340 -0.001 0.000 0.212 14 L C 2.426 179.435 176.870 0.232 0.000 1.080 14 L CA 1.685 56.616 54.840 0.152 0.000 0.754 14 L CB -0.452 41.652 42.059 0.074 0.000 0.893 14 L HN 0.537 nan 8.230 nan 0.000 0.433 15 W N 0.173 121.600 121.300 0.213 0.000 2.318 15 W HA -0.246 4.414 4.660 -0.000 0.000 0.313 15 W C 2.020 178.623 176.519 0.141 0.000 1.221 15 W CA 1.405 58.875 57.345 0.209 0.000 1.266 15 W CB -0.514 29.079 29.460 0.221 0.000 1.150 15 W HN 0.353 nan 8.180 nan 0.000 0.496 16 G N 0.741 109.590 108.800 0.082 0.000 2.475 16 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.220 16 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.220 16 G C 1.406 176.263 174.900 -0.071 0.000 1.125 16 G CA 1.387 46.456 45.100 -0.051 0.000 0.755 16 G HN 0.227 nan 8.290 nan 0.000 0.565 17 K N -0.292 120.137 120.400 0.048 0.000 2.137 17 K HA 0.167 4.486 4.320 -0.001 0.000 0.202 17 K C 1.061 177.710 176.600 0.082 0.000 1.052 17 K CA -0.211 56.146 56.287 0.116 0.000 0.961 17 K CB -0.108 32.620 32.500 0.379 0.000 0.741 17 K HN 0.152 nan 8.250 nan 0.000 0.452 18 V N 3.345 123.316 119.914 0.097 0.000 2.625 18 V HA -0.110 4.010 4.120 -0.001 0.000 0.305 18 V C 0.356 176.362 176.094 -0.146 0.000 1.055 18 V CA -0.015 62.308 62.300 0.039 0.000 1.209 18 V CB -0.062 31.691 31.823 -0.117 0.000 0.877 18 V HN 0.322 nan 8.190 nan 0.000 0.489 19 N N 4.839 123.490 118.700 -0.082 0.000 2.602 19 N HA 0.087 4.827 4.740 -0.001 0.000 0.238 19 N C 0.962 176.427 175.510 -0.075 0.000 1.084 19 N CA 0.052 53.035 53.050 -0.112 0.000 0.952 19 N CB 1.426 39.838 38.487 -0.125 0.000 1.244 19 N HN 0.617 nan 8.380 nan 0.000 0.512 20 V N 2.548 122.399 119.914 -0.104 0.000 2.546 20 V HA -0.224 3.895 4.120 -0.001 0.000 0.254 20 V C 1.970 178.060 176.094 -0.007 0.000 1.076 20 V CA 2.092 64.372 62.300 -0.034 0.000 1.087 20 V CB -1.094 30.727 31.823 -0.003 0.000 0.674 20 V HN 0.489 nan 8.190 nan 0.000 0.470 21 A N 0.793 123.597 122.820 -0.026 0.000 1.845 21 A HA -0.194 4.126 4.320 -0.001 0.000 0.215 21 A C 1.911 179.489 177.584 -0.009 0.000 1.195 21 A CA 2.144 54.170 52.037 -0.018 0.000 0.616 21 A CB -0.944 18.037 19.000 -0.033 0.000 0.832 21 A HN 0.578 nan 8.150 nan 0.000 0.443 22 D N -0.639 119.752 120.400 -0.015 0.000 2.084 22 D HA -0.093 4.547 4.640 -0.001 0.000 0.196 22 D C 2.059 178.408 176.300 0.081 0.000 0.985 22 D CA 1.391 55.398 54.000 0.012 0.000 0.826 22 D CB -0.695 40.079 40.800 -0.044 0.000 0.978 22 D HN 0.427 nan 8.370 nan 0.000 0.456 23 C N 0.658 120.018 119.300 0.100 0.000 2.432 23 C HA -0.027 4.433 4.460 -0.001 0.000 0.277 23 C C 2.814 177.805 174.990 0.002 0.000 1.249 23 C CA 1.047 60.106 59.018 0.068 0.000 1.725 23 C CB -1.277 26.495 27.740 0.054 0.000 2.028 23 C HN 0.474 nan 8.230 nan 0.000 0.477 24 G N 0.301 109.107 108.800 0.011 0.000 2.442 24 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.219 24 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.219 24 G C 1.836 176.743 174.900 0.010 0.000 1.141 24 G CA 1.217 46.323 45.100 0.010 0.000 0.763 24 G HN 0.641 nan 8.290 nan 0.000 0.554 25 A N 0.702 123.529 122.820 0.012 0.000 1.872 25 A HA 0.059 4.379 4.320 -0.001 0.000 0.214 25 A C 2.153 179.740 177.584 0.004 0.000 1.187 25 A CA 2.067 54.111 52.037 0.012 0.000 0.614 25 A CB -0.486 18.519 19.000 0.008 0.000 0.826 25 A HN 0.375 nan 8.150 nan 0.000 0.442 26 E N 0.341 120.542 120.200 0.002 0.000 2.070 26 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 26 E C 1.991 178.567 176.600 -0.040 0.000 1.004 26 E CA 1.865 58.253 56.400 -0.020 0.000 0.805 26 E CB -0.425 29.256 29.700 -0.031 0.000 0.744 26 E HN 0.498 nan 8.360 nan 0.000 0.451 27 A N 0.228 123.024 122.820 -0.041 0.000 1.835 27 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 27 A C 2.264 179.850 177.584 0.003 0.000 1.199 27 A CA 1.526 53.544 52.037 -0.032 0.000 0.615 27 A CB -1.074 17.905 19.000 -0.035 0.000 0.838 27 A HN 0.367 nan 8.150 nan 0.000 0.444 28 L N -0.338 120.900 121.223 0.024 0.000 2.127 28 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 28 L C 2.735 179.612 176.870 0.011 0.000 1.089 28 L CA 1.919 56.783 54.840 0.041 0.000 0.757 28 L CB -0.527 41.562 42.059 0.051 0.000 0.899 28 L HN 0.417 nan 8.230 nan 0.000 0.434 29 A N -0.423 122.396 122.820 -0.002 0.000 1.835 29 A HA -0.246 4.073 4.320 -0.001 0.000 0.215 29 A C 2.383 179.948 177.584 -0.032 0.000 1.199 29 A CA 1.908 53.938 52.037 -0.012 0.000 0.615 29 A CB -0.619 18.373 19.000 -0.013 0.000 0.838 29 A HN 0.435 nan 8.150 nan 0.000 0.444 30 R N -1.094 119.378 120.500 -0.046 0.000 2.117 30 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 30 R C 2.142 178.376 176.300 -0.110 0.000 1.143 30 R CA 1.571 57.621 56.100 -0.083 0.000 0.968 30 R CB -0.659 29.591 30.300 -0.083 0.000 0.863 30 R HN 0.534 nan 8.270 nan 0.000 0.444 31 L N 1.057 122.256 121.223 -0.038 0.000 1.994 31 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 31 L C 2.000 178.840 176.870 -0.049 0.000 1.071 31 L CA 1.692 56.536 54.840 0.007 0.000 0.745 31 L CB -0.309 41.818 42.059 0.114 0.000 0.892 31 L HN 0.130 nan 8.230 nan 0.000 0.431 32 L N -0.922 120.292 121.223 -0.015 0.000 2.083 32 L HA -0.237 4.103 4.340 -0.001 0.000 0.209 32 L C 2.483 179.306 176.870 -0.078 0.000 1.083 32 L CA 1.498 56.329 54.840 -0.016 0.000 0.752 32 L CB -0.582 41.492 42.059 0.025 0.000 0.899 32 L HN 0.315 nan 8.230 nan 0.000 0.433 33 I N -1.146 119.363 120.570 -0.101 0.000 2.286 33 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 33 I C 2.335 178.337 176.117 -0.191 0.000 1.104 33 I CA 0.762 61.993 61.300 -0.115 0.000 1.397 33 I CB -0.151 37.794 38.000 -0.092 0.000 1.072 33 I HN -0.016 nan 8.210 nan 0.000 0.417 34 V N -0.490 119.220 119.914 -0.339 0.000 2.407 34 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 34 V C 0.353 176.069 176.094 -0.629 0.000 1.041 34 V CA 1.260 63.230 62.300 -0.551 0.000 1.040 34 V CB -0.519 30.776 31.823 -0.881 0.000 0.671 34 V HN 0.289 nan 8.190 nan 0.000 0.455 35 Y N -0.342 119.752 120.300 -0.344 0.000 2.902 35 Y HA 0.399 4.948 4.550 -0.001 0.000 0.353 35 Y C -1.666 173.740 175.900 -0.823 0.000 1.116 35 Y CA -3.616 53.976 58.100 -0.848 0.000 1.222 35 Y CB -0.215 37.583 38.460 -1.103 0.000 1.302 35 Y HN 0.199 nan 8.280 nan 0.000 0.590 36 P HA -0.270 nan 4.420 nan 0.000 0.220 36 P C 1.439 178.743 177.300 0.006 0.000 1.155 36 P CA 2.508 65.571 63.100 -0.062 0.000 0.880 36 P CB -0.079 31.667 31.700 0.077 0.000 0.790 37 W N 0.014 121.392 121.300 0.131 0.000 2.364 37 W HA -0.191 4.469 4.660 -0.001 0.000 0.281 37 W C 1.689 178.298 176.519 0.151 0.000 1.219 37 W CA 1.801 59.209 57.345 0.105 0.000 1.220 37 W CB -2.673 26.839 29.460 0.087 0.000 1.127 37 W HN -0.028 nan 8.180 nan 0.000 0.556 38 T N -1.498 112.958 114.554 -0.163 0.000 2.929 38 T HA -0.253 4.097 4.350 -0.001 0.000 0.271 38 T C 1.568 176.401 174.700 0.222 0.000 1.085 38 T CA 1.700 63.869 62.100 0.115 0.000 1.125 38 T CB -0.693 68.175 68.868 0.000 0.000 0.874 38 T HN 0.507 nan 8.240 nan 0.000 0.494 39 Q N 0.516 120.399 119.800 0.138 0.000 2.181 39 Q HA -0.100 4.240 4.340 -0.001 0.000 0.205 39 Q C 2.537 178.573 176.000 0.060 0.000 0.980 39 Q CA 1.192 57.081 55.803 0.144 0.000 0.862 39 Q CB -0.287 28.505 28.738 0.090 0.000 0.905 39 Q HN 0.555 nan 8.270 nan 0.000 0.429 40 R N -0.003 120.499 120.500 0.003 0.000 2.117 40 R HA -0.173 4.166 4.340 -0.001 0.000 0.243 40 R C 1.426 177.536 176.300 -0.317 0.000 1.143 40 R CA 1.425 57.423 56.100 -0.169 0.000 0.968 40 R CB -0.109 30.025 30.300 -0.277 0.000 0.863 40 R HN 0.228 nan 8.270 nan 0.000 0.444 41 F N -1.445 118.315 119.950 -0.316 0.000 2.802 41 F HA 0.031 4.558 4.527 -0.001 0.000 0.300 41 F C 0.527 175.812 175.800 -0.859 0.000 1.168 41 F CA 0.515 58.175 58.000 -0.567 0.000 1.433 41 F CB 0.313 38.874 39.000 -0.731 0.000 1.115 41 F HN -0.066 nan 8.300 nan 0.000 0.582 42 F N -1.009 118.844 119.950 -0.162 0.000 2.881 42 F HA 0.135 4.662 4.527 -0.001 0.000 0.343 42 F C 1.692 177.288 175.800 -0.340 0.000 1.233 42 F CA -0.444 57.216 58.000 -0.566 0.000 1.262 42 F CB -0.200 38.253 39.000 -0.911 0.000 0.980 42 F HN -0.126 nan 8.300 nan 0.000 0.506 43 S N -0.893 114.778 115.700 -0.048 0.000 2.419 43 S HA -0.213 4.256 4.470 -0.001 0.000 0.233 43 S C 2.005 176.670 174.600 0.108 0.000 1.016 43 S CA 1.275 59.489 58.200 0.023 0.000 0.974 43 S CB -0.626 62.569 63.200 -0.008 0.000 0.786 43 S HN 0.443 nan 8.310 nan 0.000 0.492 44 S N 0.375 116.174 115.700 0.165 0.000 2.660 44 S HA 0.213 4.682 4.470 -0.001 0.000 0.223 44 S C 0.747 175.681 174.600 0.556 0.000 0.963 44 S CA -0.277 58.106 58.200 0.305 0.000 0.932 44 S CB -1.095 62.298 63.200 0.321 0.000 0.775 44 S HN 0.654 nan 8.310 nan 0.000 0.531 45 F N 1.654 121.660 119.950 0.094 0.000 2.641 45 F HA 0.369 4.896 4.527 -0.001 0.000 0.302 45 F C 1.905 177.732 175.800 0.045 0.000 1.098 45 F CA -0.378 57.660 58.000 0.062 0.000 1.318 45 F CB 0.135 39.165 39.000 0.050 0.000 1.035 45 F HN 0.504 nan 8.300 nan 0.000 0.551 46 G N 1.767 110.702 108.800 0.225 0.000 2.556 46 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.283 46 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.283 46 G C -0.224 174.746 174.900 0.116 0.000 1.177 46 G CA -0.036 45.143 45.100 0.132 0.000 0.978 46 G HN 0.399 nan 8.290 nan 0.000 0.554 47 N N 0.738 119.490 118.700 0.087 0.000 2.483 47 N HA 0.484 5.223 4.740 -0.001 0.000 0.264 47 N C 0.626 176.184 175.510 0.080 0.000 1.197 47 N CA 0.358 53.450 53.050 0.070 0.000 0.927 47 N CB 0.181 38.697 38.487 0.048 0.000 1.065 47 N HN 0.572 nan 8.380 nan 0.000 0.461 48 L N 2.316 123.580 121.223 0.069 0.000 3.524 48 L HA 0.160 4.500 4.340 -0.001 0.000 0.337 48 L C 1.216 178.112 176.870 0.045 0.000 1.330 48 L CA -0.140 54.738 54.840 0.063 0.000 0.966 48 L CB 0.065 42.170 42.059 0.078 0.000 1.395 48 L HN 0.537 nan 8.230 nan 0.000 0.616 49 S N 0.310 116.033 115.700 0.039 0.000 2.419 49 S HA -0.053 4.417 4.470 -0.001 0.000 0.233 49 S C 0.887 175.501 174.600 0.023 0.000 1.016 49 S CA 1.363 59.581 58.200 0.030 0.000 0.974 49 S CB 0.140 63.356 63.200 0.027 0.000 0.786 49 S HN 0.634 nan 8.310 nan 0.000 0.492 50 S N -1.447 114.265 115.700 0.020 0.000 2.607 50 S HA 0.595 5.065 4.470 -0.001 0.000 0.273 50 S C -2.673 171.932 174.600 0.008 0.000 1.148 50 S CA -1.245 56.963 58.200 0.012 0.000 0.833 50 S CB 1.340 64.546 63.200 0.010 0.000 1.130 50 S HN -0.083 nan 8.310 nan 0.000 0.470 51 P HA -0.127 nan 4.420 nan 0.000 0.211 51 P C 1.682 178.980 177.300 -0.004 0.000 1.181 51 P CA 2.215 65.310 63.100 -0.008 0.000 0.929 51 P CB -0.374 31.317 31.700 -0.015 0.000 0.789 52 T N -1.480 113.072 114.554 -0.004 0.000 2.822 52 T HA -0.177 4.172 4.350 -0.001 0.000 0.270 52 T C 1.616 176.317 174.700 0.003 0.000 1.064 52 T CA 1.472 63.570 62.100 -0.002 0.000 1.131 52 T CB -0.890 67.976 68.868 -0.003 0.000 0.858 52 T HN 0.032 nan 8.240 nan 0.000 0.483 53 A N -0.083 122.741 122.820 0.008 0.000 2.119 53 A HA 0.228 4.547 4.320 -0.001 0.000 0.217 53 A C 2.114 179.709 177.584 0.019 0.000 1.153 53 A CA 0.652 52.697 52.037 0.014 0.000 0.692 53 A CB -0.355 18.656 19.000 0.018 0.000 0.799 53 A HN 0.648 nan 8.150 nan 0.000 0.458 54 I N -0.680 119.899 120.570 0.016 0.000 2.628 54 I HA -0.078 4.092 4.170 -0.001 0.000 0.255 54 I C 1.776 177.901 176.117 0.014 0.000 1.119 54 I CA 0.180 61.493 61.300 0.022 0.000 1.448 54 I CB -0.135 37.875 38.000 0.017 0.000 1.133 54 I HN 0.149 nan 8.210 nan 0.000 0.438 55 L N 0.942 122.167 121.223 0.004 0.000 2.043 55 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 55 L C 2.625 179.495 176.870 0.001 0.000 1.075 55 L CA 2.334 57.174 54.840 -0.000 0.000 0.752 55 L CB -2.298 39.757 42.059 -0.005 0.000 0.891 55 L HN 0.279 nan 8.230 nan 0.000 0.432 56 G N -0.799 108.002 108.800 0.002 0.000 2.403 56 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 56 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 56 G C 0.883 175.783 174.900 -0.000 0.000 1.154 56 G CA 0.075 45.175 45.100 -0.001 0.000 0.784 56 G HN 0.521 nan 8.290 nan 0.000 0.538 57 N N 1.753 120.458 118.700 0.009 0.000 2.332 57 N HA -0.005 4.734 4.740 -0.001 0.000 0.274 57 N C -0.965 174.538 175.510 -0.012 0.000 1.351 57 N CA -0.562 52.493 53.050 0.009 0.000 0.875 57 N CB 1.236 39.748 38.487 0.042 0.000 1.140 57 N HN 0.076 nan 8.380 nan 0.000 0.489 58 P HA -0.159 nan 4.420 nan 0.000 0.226 58 P C 1.081 178.324 177.300 -0.095 0.000 1.153 58 P CA 0.929 63.999 63.100 -0.050 0.000 0.777 58 P CB 0.255 31.927 31.700 -0.047 0.000 0.794 59 M N -0.775 118.730 119.600 -0.158 0.000 2.236 59 M HA -0.047 4.433 4.480 -0.001 0.000 0.266 59 M C 2.136 178.263 176.300 -0.288 0.000 1.070 59 M CA 0.994 56.074 55.300 -0.366 0.000 1.137 59 M CB -0.890 31.324 32.600 -0.644 0.000 1.378 59 M HN -0.150 nan 8.290 nan 0.000 0.426 60 V N 0.510 120.384 119.914 -0.067 0.000 2.237 60 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 60 V C 2.381 178.502 176.094 0.046 0.000 1.046 60 V CA 1.753 64.099 62.300 0.077 0.000 1.007 60 V CB -0.706 31.162 31.823 0.075 0.000 0.638 60 V HN 0.447 nan 8.190 nan 0.000 0.445 61 R N 0.192 120.697 120.500 0.008 0.000 2.091 61 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 61 R C 2.410 178.714 176.300 0.006 0.000 1.136 61 R CA 1.586 57.688 56.100 0.004 0.000 0.959 61 R CB -0.696 29.598 30.300 -0.010 0.000 0.856 61 R HN 0.558 nan 8.270 nan 0.000 0.437 62 A N 0.594 123.407 122.820 -0.011 0.000 1.845 62 A HA -0.245 4.074 4.320 -0.001 0.000 0.215 62 A C 1.994 179.602 177.584 0.041 0.000 1.195 62 A CA 1.855 53.890 52.037 -0.005 0.000 0.616 62 A CB -0.870 18.104 19.000 -0.043 0.000 0.832 62 A HN 0.430 nan 8.150 nan 0.000 0.443 63 H N -0.312 118.742 119.070 -0.026 0.000 2.387 63 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 63 H C 2.113 177.486 175.328 0.075 0.000 1.099 63 H CA 1.764 57.845 56.048 0.055 0.000 1.315 63 H CB -0.565 29.270 29.762 0.123 0.000 1.380 63 H HN 0.372 nan 8.280 nan 0.000 0.513 64 G N 0.718 109.547 108.800 0.049 0.000 2.491 64 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.218 64 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.218 64 G C 1.649 176.546 174.900 -0.005 0.000 1.180 64 G CA 1.364 46.472 45.100 0.013 0.000 0.774 64 G HN 0.644 nan 8.290 nan 0.000 0.562 65 K N 0.330 120.734 120.400 0.006 0.000 2.148 65 K HA 0.088 4.407 4.320 -0.001 0.000 0.204 65 K C 2.256 178.877 176.600 0.036 0.000 1.050 65 K CA 1.418 57.720 56.287 0.025 0.000 0.942 65 K CB -0.184 32.327 32.500 0.018 0.000 0.724 65 K HN 0.281 nan 8.250 nan 0.000 0.446 66 K N 1.042 121.436 120.400 -0.010 0.000 2.026 66 K HA -0.093 4.227 4.320 -0.001 0.000 0.208 66 K C 2.014 178.620 176.600 0.010 0.000 1.048 66 K CA 1.422 57.706 56.287 -0.005 0.000 0.929 66 K CB -0.101 32.379 32.500 -0.034 0.000 0.713 66 K HN 0.068 nan 8.250 nan 0.000 0.439 67 V N 1.641 121.506 119.914 -0.083 0.000 2.332 67 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 67 V C 2.277 178.534 176.094 0.271 0.000 1.055 67 V CA 1.484 63.817 62.300 0.055 0.000 1.038 67 V CB -0.344 31.491 31.823 0.020 0.000 0.651 67 V HN 0.344 nan 8.190 nan 0.000 0.450 68 L N 0.781 122.133 121.223 0.215 0.000 2.093 68 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 68 L C 2.667 179.814 176.870 0.461 0.000 1.085 68 L CA 2.694 57.709 54.840 0.291 0.000 0.755 68 L CB -1.063 41.086 42.059 0.149 0.000 0.904 68 L HN 0.607 nan 8.230 nan 0.000 0.435 69 T N -3.516 111.244 114.554 0.344 0.000 3.007 69 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 69 T C 2.017 176.907 174.700 0.318 0.000 1.107 69 T CA 1.013 63.341 62.100 0.380 0.000 1.118 69 T CB -0.808 68.195 68.868 0.225 0.000 0.889 69 T HN 0.520 nan 8.240 nan 0.000 0.506 70 S N 1.241 117.110 115.700 0.281 0.000 2.383 70 S HA -0.046 4.424 4.470 -0.001 0.000 0.227 70 S C 1.618 176.318 174.600 0.168 0.000 1.026 70 S CA 0.349 58.645 58.200 0.159 0.000 0.981 70 S CB -1.087 62.205 63.200 0.153 0.000 0.818 70 S HN 0.410 nan 8.310 nan 0.000 0.472 71 F N 2.915 122.934 119.950 0.115 0.000 2.333 71 F HA 0.151 4.678 4.527 -0.001 0.000 0.300 71 F C 2.625 178.214 175.800 -0.351 0.000 1.083 71 F CA 0.487 58.459 58.000 -0.048 0.000 1.395 71 F CB -1.010 37.968 39.000 -0.036 0.000 1.056 71 F HN 0.387 nan 8.300 nan 0.000 0.529 72 G N -0.288 108.481 108.800 -0.051 0.000 2.422 72 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 72 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 72 G C 1.362 176.189 174.900 -0.121 0.000 1.146 72 G CA 1.129 46.166 45.100 -0.106 0.000 0.769 72 G HN 0.268 nan 8.290 nan 0.000 0.547 73 D N 0.854 121.220 120.400 -0.058 0.000 2.277 73 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 73 D C 2.658 178.912 176.300 -0.075 0.000 0.962 73 D CA 0.842 54.791 54.000 -0.084 0.000 0.865 73 D CB -0.091 40.615 40.800 -0.157 0.000 0.939 73 D HN 0.345 nan 8.370 nan 0.000 0.510 74 A N 0.976 123.760 122.820 -0.060 0.000 1.840 74 A HA -0.096 4.224 4.320 -0.001 0.000 0.214 74 A C 2.456 179.878 177.584 -0.270 0.000 1.198 74 A CA 0.914 52.895 52.037 -0.093 0.000 0.608 74 A CB -0.805 18.079 19.000 -0.193 0.000 0.839 74 A HN 0.111 nan 8.150 nan 0.000 0.443 75 V N 0.406 120.076 119.914 -0.406 0.000 2.568 75 V HA -0.273 3.846 4.120 -0.001 0.000 0.253 75 V C 2.460 178.365 176.094 -0.316 0.000 1.072 75 V CA 2.365 64.376 62.300 -0.482 0.000 1.084 75 V CB -0.831 30.556 31.823 -0.726 0.000 0.676 75 V HN 0.563 nan 8.190 nan 0.000 0.469 76 K N 1.988 122.254 120.400 -0.223 0.000 2.059 76 K HA -0.185 4.135 4.320 -0.001 0.000 0.212 76 K C 0.547 177.076 176.600 -0.119 0.000 1.050 76 K CA 2.020 58.232 56.287 -0.124 0.000 0.927 76 K CB -0.184 32.266 32.500 -0.084 0.000 0.714 76 K HN 0.838 nan 8.250 nan 0.000 0.447 77 N N -1.068 117.550 118.700 -0.137 0.000 2.751 77 N HA 0.120 4.860 4.740 -0.001 0.000 0.234 77 N C -0.377 175.040 175.510 -0.153 0.000 1.403 77 N CA -0.142 52.837 53.050 -0.118 0.000 0.747 77 N CB -0.157 38.293 38.487 -0.061 0.000 1.326 77 N HN -0.076 nan 8.380 nan 0.000 0.532 78 L N -0.805 120.243 121.223 -0.292 0.000 2.671 78 L HA -0.107 4.233 4.340 -0.001 0.000 0.236 78 L C 0.064 176.852 176.870 -0.136 0.000 1.178 78 L CA 1.131 55.696 54.840 -0.458 0.000 0.829 78 L CB -0.128 41.300 42.059 -1.053 0.000 0.956 78 L HN 0.496 nan 8.230 nan 0.000 0.455 79 D N -0.576 119.810 120.400 -0.023 0.000 2.892 79 D HA 0.118 4.757 4.640 -0.001 0.000 0.291 79 D C 0.184 176.521 176.300 0.062 0.000 1.341 79 D CA 0.162 54.219 54.000 0.095 0.000 0.844 79 D CB 0.534 41.386 40.800 0.086 0.000 1.093 79 D HN 0.161 nan 8.370 nan 0.000 0.480 80 N N -0.352 118.378 118.700 0.051 0.000 1.975 80 N HA 0.102 4.841 4.740 -0.001 0.000 0.220 80 N C 1.274 176.828 175.510 0.074 0.000 1.413 80 N CA -0.032 53.047 53.050 0.048 0.000 0.722 80 N CB 0.463 38.962 38.487 0.020 0.000 1.151 80 N HN -0.033 nan 8.380 nan 0.000 0.557 81 I N 0.535 121.157 120.570 0.087 0.000 2.151 81 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 81 I C 2.558 178.785 176.117 0.184 0.000 1.080 81 I CA 1.191 62.572 61.300 0.135 0.000 1.339 81 I CB -0.215 37.783 38.000 -0.004 0.000 1.039 81 I HN 0.215 nan 8.210 nan 0.000 0.409 82 K N 2.110 122.572 120.400 0.105 0.000 2.015 82 K HA -0.262 4.058 4.320 -0.001 0.000 0.216 82 K C 1.636 178.304 176.600 0.113 0.000 1.052 82 K CA 2.698 59.044 56.287 0.098 0.000 0.937 82 K CB -0.647 31.901 32.500 0.079 0.000 0.719 82 K HN 0.372 nan 8.250 nan 0.000 0.446 83 N N 0.288 119.039 118.700 0.085 0.000 2.223 83 N HA -0.120 4.620 4.740 -0.001 0.000 0.185 83 N C 1.605 177.140 175.510 0.041 0.000 1.016 83 N CA 1.988 55.070 53.050 0.054 0.000 0.863 83 N CB -0.515 37.992 38.487 0.033 0.000 0.983 83 N HN 0.566 nan 8.380 nan 0.000 0.429 84 T N -3.294 111.299 114.554 0.064 0.000 3.113 84 T HA 0.081 4.431 4.350 -0.001 0.000 0.256 84 T C 0.770 175.354 174.700 -0.194 0.000 1.131 84 T CA 0.524 62.594 62.100 -0.050 0.000 1.074 84 T CB -0.281 68.550 68.868 -0.061 0.000 0.944 84 T HN 0.113 nan 8.240 nan 0.000 0.516 85 F N 0.126 120.039 119.950 -0.061 0.000 2.746 85 F HA 0.669 5.195 4.527 -0.001 0.000 0.320 85 F C 2.190 177.963 175.800 -0.046 0.000 1.097 85 F CA -0.698 57.260 58.000 -0.070 0.000 1.195 85 F CB -0.034 38.897 39.000 -0.115 0.000 1.056 85 F HN 0.179 nan 8.300 nan 0.000 0.562 86 A N 0.516 123.399 122.820 0.105 0.000 1.892 86 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 86 A C 2.126 179.731 177.584 0.036 0.000 1.188 86 A CA 2.293 54.365 52.037 0.059 0.000 0.631 86 A CB -0.564 18.456 19.000 0.032 0.000 0.822 86 A HN 0.385 nan 8.150 nan 0.000 0.447 87 Q N -0.212 119.594 119.800 0.010 0.000 2.170 87 Q HA -0.014 4.326 4.340 -0.001 0.000 0.203 87 Q C 1.655 177.669 176.000 0.024 0.000 0.976 87 Q CA 1.035 56.837 55.803 -0.003 0.000 0.858 87 Q CB -0.793 27.928 28.738 -0.029 0.000 0.907 87 Q HN 0.458 nan 8.270 nan 0.000 0.433 88 L N 0.979 122.237 121.223 0.058 0.000 2.131 88 L HA -0.000 4.340 4.340 -0.001 0.000 0.206 88 L C 2.281 179.294 176.870 0.239 0.000 1.087 88 L CA 1.990 56.925 54.840 0.160 0.000 0.767 88 L CB -1.353 40.834 42.059 0.212 0.000 0.917 88 L HN 0.494 nan 8.230 nan 0.000 0.441 89 S N -1.154 114.634 115.700 0.146 0.000 2.387 89 S HA -0.214 4.256 4.470 -0.001 0.000 0.226 89 S C 1.867 176.496 174.600 0.048 0.000 1.026 89 S CA 1.125 59.390 58.200 0.110 0.000 0.972 89 S CB -0.314 62.925 63.200 0.064 0.000 0.814 89 S HN 0.420 nan 8.310 nan 0.000 0.477 90 E N 1.294 121.497 120.200 0.005 0.000 2.070 90 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 90 E C 2.011 178.565 176.600 -0.077 0.000 1.004 90 E CA 1.821 58.187 56.400 -0.057 0.000 0.805 90 E CB -0.405 29.272 29.700 -0.038 0.000 0.744 90 E HN 0.730 nan 8.360 nan 0.000 0.451 91 L N -1.808 119.388 121.223 -0.044 0.000 2.095 91 L HA 0.035 4.375 4.340 -0.001 0.000 0.204 91 L C 2.034 178.844 176.870 -0.100 0.000 1.080 91 L CA 1.803 56.589 54.840 -0.090 0.000 0.759 91 L CB -1.104 40.887 42.059 -0.113 0.000 0.914 91 L HN 0.050 nan 8.230 nan 0.000 0.439 92 H N -1.339 117.754 119.070 0.038 0.000 2.456 92 H HA -0.104 4.452 4.556 -0.001 0.000 0.296 92 H C 2.229 177.622 175.328 0.108 0.000 1.079 92 H CA 1.714 57.844 56.048 0.136 0.000 1.322 92 H CB -0.049 29.869 29.762 0.260 0.000 1.388 92 H HN 0.588 nan 8.280 nan 0.000 0.538 93 C N 0.018 119.294 119.300 -0.040 0.000 2.664 93 C HA -0.018 4.442 4.460 -0.001 0.000 0.285 93 C C 1.976 176.554 174.990 -0.686 0.000 1.386 93 C CA 0.555 59.226 59.018 -0.578 0.000 1.753 93 C CB -0.233 26.809 27.740 -1.163 0.000 2.115 93 C HN 0.525 nan 8.230 nan 0.000 0.577 94 D N 0.688 120.780 120.400 -0.514 0.000 2.194 94 D HA -0.021 4.618 4.640 -0.001 0.000 0.204 94 D C 1.937 177.983 176.300 -0.424 0.000 0.964 94 D CA 0.987 54.706 54.000 -0.469 0.000 0.846 94 D CB -0.254 40.414 40.800 -0.220 0.000 0.962 94 D HN 0.457 nan 8.370 nan 0.000 0.490 95 K N 0.530 120.779 120.400 -0.253 0.000 2.118 95 K HA 0.068 4.388 4.320 -0.001 0.000 0.214 95 K C 1.747 178.391 176.600 0.074 0.000 1.023 95 K CA 0.342 56.594 56.287 -0.058 0.000 0.948 95 K CB -0.598 31.880 32.500 -0.036 0.000 0.851 95 K HN -0.159 nan 8.250 nan 0.000 0.455 96 L N 0.912 122.177 121.223 0.069 0.000 2.131 96 L HA -0.044 4.296 4.340 -0.001 0.000 0.210 96 L C 0.160 177.279 176.870 0.415 0.000 1.092 96 L CA 1.608 56.590 54.840 0.238 0.000 0.759 96 L CB -1.709 40.458 42.059 0.180 0.000 0.903 96 L HN 0.576 nan 8.230 nan 0.000 0.435 97 H N -2.738 116.457 119.070 0.207 0.000 2.880 97 H HA -0.096 4.459 4.556 -0.001 0.000 0.304 97 H C 0.114 175.615 175.328 0.289 0.000 1.259 97 H CA 0.060 56.252 56.048 0.241 0.000 1.153 97 H CB -1.935 27.932 29.762 0.176 0.000 1.395 97 H HN 0.010 nan 8.280 nan 0.000 0.420 98 V N 0.783 120.858 119.914 0.269 0.000 2.655 98 V HA -0.040 4.079 4.120 -0.001 0.000 0.300 98 V C 1.213 177.237 176.094 -0.116 0.000 1.044 98 V CA 0.157 62.438 62.300 -0.031 0.000 1.095 98 V CB 1.092 32.797 31.823 -0.197 0.000 0.952 98 V HN 0.430 nan 8.190 nan 0.000 0.485 99 D N 5.995 126.290 120.400 -0.175 0.000 2.348 99 D HA 0.131 4.771 4.640 -0.001 0.000 0.253 99 D C -1.602 174.302 176.300 -0.660 0.000 1.161 99 D CA -1.515 52.304 54.000 -0.302 0.000 0.876 99 D CB 2.020 42.725 40.800 -0.158 0.000 1.160 99 D HN 0.261 nan 8.370 nan 0.000 0.459 100 P HA -0.188 nan 4.420 nan 0.000 0.218 100 P C 1.057 178.028 177.300 -0.549 0.000 1.150 100 P CA 0.819 63.386 63.100 -0.888 0.000 0.841 100 P CB 0.291 31.686 31.700 -0.509 0.000 0.784 101 E N -0.502 119.488 120.200 -0.349 0.000 2.219 101 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 101 E C 1.389 177.903 176.600 -0.144 0.000 0.998 101 E CA 1.220 57.510 56.400 -0.182 0.000 0.818 101 E CB -0.658 28.961 29.700 -0.135 0.000 0.741 101 E HN 0.412 nan 8.360 nan 0.000 0.477 102 N N -0.692 117.873 118.700 -0.225 0.000 2.354 102 N HA -0.066 4.674 4.740 -0.001 0.000 0.179 102 N C 1.446 176.969 175.510 0.022 0.000 1.021 102 N CA 0.512 53.504 53.050 -0.096 0.000 0.887 102 N CB -0.160 38.274 38.487 -0.089 0.000 0.974 102 N HN 0.067 nan 8.380 nan 0.000 0.437 103 F N 1.450 121.383 119.950 -0.029 0.000 2.102 103 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 103 F C 2.525 178.334 175.800 0.016 0.000 1.105 103 F CA 0.762 58.750 58.000 -0.021 0.000 1.239 103 F CB -0.784 38.182 39.000 -0.057 0.000 0.991 103 F HN 0.022 nan 8.300 nan 0.000 0.474 104 R N 1.576 122.189 120.500 0.188 0.000 2.080 104 R HA -0.180 4.160 4.340 -0.001 0.000 0.236 104 R C 2.235 178.597 176.300 0.102 0.000 1.137 104 R CA 1.627 57.798 56.100 0.120 0.000 0.943 104 R CB -1.123 29.212 30.300 0.058 0.000 0.846 104 R HN 0.335 nan 8.270 nan 0.000 0.431 105 L N 0.804 122.055 121.223 0.047 0.000 1.990 105 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 105 L C 2.687 179.651 176.870 0.155 0.000 1.072 105 L CA 1.464 56.317 54.840 0.022 0.000 0.755 105 L CB -0.720 41.235 42.059 -0.172 0.000 0.889 105 L HN 0.220 nan 8.230 nan 0.000 0.432 106 L N 0.354 121.679 121.223 0.170 0.000 2.017 106 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 106 L C 2.394 179.361 176.870 0.162 0.000 1.073 106 L CA 2.213 57.164 54.840 0.185 0.000 0.745 106 L CB -1.249 40.937 42.059 0.212 0.000 0.894 106 L HN 0.164 nan 8.230 nan 0.000 0.432 107 G N -1.047 107.861 108.800 0.180 0.000 2.469 107 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 107 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 107 G C 1.290 176.274 174.900 0.140 0.000 1.150 107 G CA 1.003 46.210 45.100 0.177 0.000 0.763 107 G HN 0.439 nan 8.290 nan 0.000 0.561 108 D N 0.461 120.944 120.400 0.138 0.000 2.097 108 D HA -0.055 4.585 4.640 -0.001 0.000 0.195 108 D C 2.574 178.933 176.300 0.098 0.000 0.989 108 D CA 0.431 54.507 54.000 0.126 0.000 0.827 108 D CB -0.254 40.629 40.800 0.138 0.000 0.966 108 D HN 0.361 nan 8.370 nan 0.000 0.456 109 I N 0.971 121.604 120.570 0.105 0.000 2.163 109 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 109 I C 2.492 178.599 176.117 -0.017 0.000 1.085 109 I CA 0.547 61.875 61.300 0.047 0.000 1.347 109 I CB -0.160 37.876 38.000 0.059 0.000 1.044 109 I HN 0.105 nan 8.210 nan 0.000 0.408 110 L N 1.108 122.323 121.223 -0.014 0.000 2.021 110 L HA -0.272 4.068 4.340 -0.001 0.000 0.215 110 L C 2.597 179.387 176.870 -0.134 0.000 1.074 110 L CA 2.210 56.995 54.840 -0.092 0.000 0.760 110 L CB -0.615 41.384 42.059 -0.100 0.000 0.889 110 L HN 0.214 nan 8.230 nan 0.000 0.433 111 I N 0.285 120.833 120.570 -0.037 0.000 2.163 111 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 111 I C 2.779 178.816 176.117 -0.132 0.000 1.085 111 I CA 1.443 62.733 61.300 -0.017 0.000 1.347 111 I CB -1.003 37.087 38.000 0.150 0.000 1.044 111 I HN 0.297 nan 8.210 nan 0.000 0.408 112 I N 0.236 120.760 120.570 -0.076 0.000 2.208 112 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 112 I C 2.647 178.633 176.117 -0.217 0.000 1.097 112 I CA 1.059 62.299 61.300 -0.100 0.000 1.363 112 I CB -0.441 37.527 38.000 -0.053 0.000 1.051 112 I HN 0.008 nan 8.210 nan 0.000 0.413 113 V N 1.177 120.938 119.914 -0.256 0.000 2.295 113 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 113 V C 2.432 178.223 176.094 -0.505 0.000 1.049 113 V CA 1.777 63.847 62.300 -0.382 0.000 1.024 113 V CB -0.482 31.143 31.823 -0.330 0.000 0.648 113 V HN 0.362 nan 8.190 nan 0.000 0.447 114 L N 0.066 120.978 121.223 -0.518 0.000 2.012 114 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 114 L C 2.738 179.190 176.870 -0.696 0.000 1.073 114 L CA 1.679 56.138 54.840 -0.635 0.000 0.748 114 L CB -0.873 40.542 42.059 -1.074 0.000 0.891 114 L HN 0.376 nan 8.230 nan 0.000 0.431 115 A N -0.079 122.231 122.820 -0.851 0.000 1.978 115 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 115 A C 2.414 179.913 177.584 -0.140 0.000 1.170 115 A CA 1.866 53.635 52.037 -0.448 0.000 0.636 115 A CB -0.578 18.351 19.000 -0.119 0.000 0.810 115 A HN 0.449 nan 8.150 nan 0.000 0.448 116 A N -1.905 120.810 122.820 -0.175 0.000 2.072 116 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 116 A C 1.799 179.410 177.584 0.044 0.000 1.156 116 A CA 1.109 53.100 52.037 -0.077 0.000 0.701 116 A CB -0.619 18.306 19.000 -0.125 0.000 0.816 116 A HN 0.756 nan 8.150 nan 0.000 0.458 117 H N -3.142 115.869 119.070 -0.098 0.000 2.520 117 H HA 0.150 4.706 4.556 -0.001 0.000 0.279 117 H C 0.432 175.542 175.328 -0.363 0.000 0.990 117 H CA 0.540 56.459 56.048 -0.214 0.000 1.288 117 H CB 0.265 29.880 29.762 -0.245 0.000 1.446 117 H HN 0.537 nan 8.280 nan 0.000 0.538 118 F N 0.121 120.048 119.950 -0.038 0.000 2.661 118 F HA 0.387 4.913 4.527 -0.000 0.000 0.306 118 F C 1.517 177.339 175.800 0.035 0.000 1.094 118 F CA 0.279 58.274 58.000 -0.009 0.000 1.254 118 F CB 0.069 39.065 39.000 -0.006 0.000 1.040 118 F HN 0.107 nan 8.300 nan 0.000 0.562 119 A N 1.341 124.253 122.820 0.152 0.000 5.330 119 A HA -0.436 3.884 4.320 -0.001 0.000 0.357 119 A C 1.999 179.686 177.584 0.172 0.000 1.623 119 A CA 2.381 54.491 52.037 0.122 0.000 0.744 119 A CB -1.283 17.757 19.000 0.066 0.000 1.497 119 A HN 0.430 nan 8.150 nan 0.000 0.422 120 K N 0.770 121.246 120.400 0.127 0.000 2.515 120 K HA -0.070 4.249 4.320 -0.001 0.000 0.196 120 K C 1.677 178.363 176.600 0.144 0.000 1.038 120 K CA 1.274 57.633 56.287 0.121 0.000 0.967 120 K CB -0.096 32.450 32.500 0.078 0.000 0.780 120 K HN 0.734 nan 8.250 nan 0.000 0.483 121 E N 0.471 120.789 120.200 0.196 0.000 2.481 121 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 121 E C -0.281 176.467 176.600 0.247 0.000 1.047 121 E CA -0.018 56.506 56.400 0.207 0.000 0.867 121 E CB 0.152 30.005 29.700 0.254 0.000 0.858 121 E HN 0.095 nan 8.360 nan 0.000 0.513 122 F N 2.845 122.841 119.950 0.076 0.000 2.467 122 F HA 0.186 4.713 4.527 -0.001 0.000 0.349 122 F C -0.002 175.817 175.800 0.033 0.000 1.182 122 F CA -0.700 57.310 58.000 0.017 0.000 1.279 122 F CB -0.279 38.721 39.000 0.001 0.000 1.626 122 F HN -0.142 nan 8.300 nan 0.000 0.596 123 T N 2.133 116.616 114.554 -0.118 0.000 2.856 123 T HA 0.181 4.531 4.350 -0.001 0.000 0.306 123 T C -1.628 172.938 174.700 -0.224 0.000 1.062 123 T CA -1.361 60.672 62.100 -0.112 0.000 1.083 123 T CB 1.163 70.000 68.868 -0.053 0.000 0.984 123 T HN 0.203 nan 8.240 nan 0.000 0.542 124 P HA -0.106 nan 4.420 nan 0.000 0.216 124 P C 0.853 178.081 177.300 -0.120 0.000 1.154 124 P CA 1.339 64.374 63.100 -0.109 0.000 0.865 124 P CB -0.091 31.581 31.700 -0.046 0.000 0.789 125 D N -1.676 118.671 120.400 -0.089 0.000 2.117 125 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 125 D C 2.037 178.289 176.300 -0.080 0.000 0.987 125 D CA 0.887 54.851 54.000 -0.061 0.000 0.829 125 D CB -1.172 39.608 40.800 -0.033 0.000 0.961 125 D HN 0.151 nan 8.370 nan 0.000 0.460 126 C N 0.547 119.757 119.300 -0.151 0.000 2.432 126 C HA -0.144 4.315 4.460 -0.001 0.000 0.277 126 C C 2.642 177.482 174.990 -0.251 0.000 1.249 126 C CA 1.168 60.089 59.018 -0.163 0.000 1.725 126 C CB -1.064 26.505 27.740 -0.285 0.000 2.028 126 C HN 0.361 nan 8.230 nan 0.000 0.477 127 Q N 0.465 119.898 119.800 -0.612 0.000 2.045 127 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 127 Q C 2.292 178.294 176.000 0.004 0.000 0.991 127 Q CA 2.414 57.976 55.803 -0.402 0.000 0.851 127 Q CB -0.394 28.182 28.738 -0.271 0.000 0.911 127 Q HN 0.714 nan 8.270 nan 0.000 0.418 128 A N 0.819 123.625 122.820 -0.022 0.000 1.917 128 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 128 A C 2.329 179.950 177.584 0.061 0.000 1.182 128 A CA 2.013 54.065 52.037 0.026 0.000 0.633 128 A CB -1.177 17.820 19.000 -0.004 0.000 0.819 128 A HN 0.628 nan 8.150 nan 0.000 0.448 129 A N -1.555 121.300 122.820 0.058 0.000 1.902 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 129 A C 1.949 179.525 177.584 -0.014 0.000 1.181 129 A CA 1.507 53.565 52.037 0.035 0.000 0.623 129 A CB -0.846 18.139 19.000 -0.024 0.000 0.818 129 A HN 0.744 nan 8.150 nan 0.000 0.443 130 W N -0.251 121.104 121.300 0.093 0.000 2.418 130 W HA -0.050 4.610 4.660 -0.000 0.000 0.292 130 W C 2.598 179.204 176.519 0.145 0.000 1.213 130 W CA 1.000 58.426 57.345 0.136 0.000 1.283 130 W CB -0.224 29.346 29.460 0.184 0.000 1.119 130 W HN 0.295 nan 8.180 nan 0.000 0.542 131 Q N 0.829 120.803 119.800 0.290 0.000 2.045 131 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 131 Q C 2.074 178.162 176.000 0.147 0.000 0.991 131 Q CA 1.844 57.766 55.803 0.198 0.000 0.851 131 Q CB -0.827 27.991 28.738 0.134 0.000 0.911 131 Q HN 0.387 nan 8.270 nan 0.000 0.418 132 K N 0.304 120.770 120.400 0.110 0.000 2.009 132 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 132 K C 2.219 178.923 176.600 0.173 0.000 1.049 132 K CA 1.262 57.585 56.287 0.061 0.000 0.929 132 K CB -0.305 32.184 32.500 -0.018 0.000 0.714 132 K HN 0.077 nan 8.250 nan 0.000 0.440 133 L N 1.184 122.573 121.223 0.277 0.000 1.956 133 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 133 L C 2.190 179.163 176.870 0.171 0.000 1.073 133 L CA 1.624 56.603 54.840 0.233 0.000 0.762 133 L CB -0.848 41.144 42.059 -0.113 0.000 0.889 133 L HN 0.081 nan 8.230 nan 0.000 0.433 134 V N -0.160 119.900 119.914 0.243 0.000 2.317 134 V HA -0.401 3.719 4.120 -0.001 0.000 0.251 134 V C 2.825 179.005 176.094 0.143 0.000 1.065 134 V CA 2.484 64.951 62.300 0.278 0.000 1.049 134 V CB -0.541 31.455 31.823 0.288 0.000 0.651 134 V HN 0.506 nan 8.190 nan 0.000 0.450 135 R N -1.292 119.275 120.500 0.112 0.000 2.062 135 R HA -0.058 4.281 4.340 -0.001 0.000 0.229 135 R C 2.216 178.540 176.300 0.040 0.000 1.128 135 R CA 1.251 57.394 56.100 0.071 0.000 0.960 135 R CB -0.624 29.703 30.300 0.045 0.000 0.855 135 R HN 0.397 nan 8.270 nan 0.000 0.432 136 V N 0.948 120.877 119.914 0.026 0.000 2.720 136 V HA -0.182 3.938 4.120 -0.001 0.000 0.256 136 V C 1.862 177.923 176.094 -0.054 0.000 1.082 136 V CA 1.458 63.763 62.300 0.009 0.000 1.101 136 V CB 0.048 31.916 31.823 0.075 0.000 0.693 136 V HN 0.133 nan 8.190 nan 0.000 0.479 137 V N 0.102 119.926 119.914 -0.151 0.000 2.302 137 V HA -0.075 4.044 4.120 -0.001 0.000 0.243 137 V C 2.740 178.607 176.094 -0.378 0.000 1.036 137 V CA 1.701 63.736 62.300 -0.440 0.000 1.020 137 V CB -1.231 30.218 31.823 -0.623 0.000 0.657 137 V HN 0.563 nan 8.190 nan 0.000 0.453 138 A N -0.304 122.394 122.820 -0.204 0.000 1.978 138 A HA -0.319 4.001 4.320 -0.001 0.000 0.220 138 A C 2.092 179.655 177.584 -0.033 0.000 1.170 138 A CA 2.402 54.346 52.037 -0.155 0.000 0.636 138 A CB -0.910 18.136 19.000 0.078 0.000 0.810 138 A HN 0.757 nan 8.150 nan 0.000 0.448 139 H N -0.503 118.528 119.070 -0.064 0.000 2.457 139 H HA 0.152 4.707 4.556 -0.001 0.000 0.294 139 H C 2.055 177.368 175.328 -0.025 0.000 1.064 139 H CA 1.395 57.435 56.048 -0.012 0.000 1.330 139 H CB -0.054 29.698 29.762 -0.017 0.000 1.395 139 H HN 0.421 nan 8.280 nan 0.000 0.541 140 A N 0.005 122.797 122.820 -0.047 0.000 1.970 140 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 140 A C 2.324 179.852 177.584 -0.093 0.000 1.170 140 A CA 0.770 52.760 52.037 -0.079 0.000 0.645 140 A CB -0.424 18.478 19.000 -0.164 0.000 0.816 140 A HN 0.437 nan 8.150 nan 0.000 0.447 141 L N -0.868 120.230 121.223 -0.209 0.000 2.044 141 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 141 L C 3.012 179.953 176.870 0.119 0.000 1.075 141 L CA 0.843 55.550 54.840 -0.222 0.000 0.747 141 L CB -0.752 40.801 42.059 -0.843 0.000 0.903 141 L HN 0.459 nan 8.230 nan 0.000 0.435 142 A N 0.960 123.906 122.820 0.210 0.000 1.904 142 A HA -0.307 4.013 4.320 -0.001 0.000 0.207 142 A C 1.929 179.751 177.584 0.396 0.000 1.231 142 A CA 2.326 54.600 52.037 0.395 0.000 0.655 142 A CB -0.838 18.209 19.000 0.078 0.000 0.875 142 A HN 0.545 nan 8.150 nan 0.000 0.478 143 R N -1.256 119.286 120.500 0.071 0.000 2.771 143 R HA -0.339 4.001 4.340 -0.001 0.000 0.106 143 R C 1.489 177.881 176.300 0.153 0.000 0.463 143 R CA 2.801 58.923 56.100 0.036 0.000 0.247 143 R CB -1.504 28.764 30.300 -0.054 0.000 0.582 143 R HN 0.386 nan 8.270 nan 0.000 0.247 144 K N 0.098 120.576 120.400 0.130 0.000 2.520 144 K HA -0.151 4.168 4.320 -0.001 0.000 0.197 144 K C 1.109 177.635 176.600 -0.125 0.000 1.044 144 K CA 1.881 58.147 56.287 -0.035 0.000 0.938 144 K CB -0.289 32.115 32.500 -0.161 0.000 0.767 144 K HN 0.742 nan 8.250 nan 0.000 0.481 145 Y N -2.014 118.278 120.300 -0.013 0.000 2.449 145 Y HA 0.178 4.728 4.550 -0.001 0.000 0.254 145 Y C 0.935 176.775 175.900 -0.101 0.000 1.140 145 Y CA -0.295 57.760 58.100 -0.076 0.000 1.272 145 Y CB 0.440 38.818 38.460 -0.137 0.000 1.114 145 Y HN 0.083 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.157 119.070 0.145 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.093 56.048 0.076 0.000 1.023 146 H CB 0.000 29.798 29.762 0.060 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496