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 2ckb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RCKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFC AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL CLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT CQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.004 176.000 0.006 0.000 1.003 1 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 1 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 2 S N 0.516 116.270 115.700 0.090 0.000 2.503 2 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 2 S C -0.601 174.076 174.600 0.128 0.000 1.087 2 S CA -0.151 58.106 58.200 0.094 0.000 1.042 2 S CB 1.687 64.948 63.200 0.100 0.000 1.043 2 S HN 0.352 nan 8.310 nan 0.000 0.489 3 V N 1.492 121.466 119.914 0.100 0.000 3.007 3 V HA 0.954 5.074 4.120 -0.000 0.000 0.311 3 V C -0.841 175.318 176.094 0.109 0.000 1.120 3 V CA -0.529 61.842 62.300 0.119 0.000 0.980 3 V CB 1.642 33.504 31.823 0.064 0.000 1.033 3 V HN 0.832 nan 8.190 nan 0.000 0.429 4 T N 3.290 117.924 114.554 0.133 0.000 3.172 4 T HA 0.444 4.794 4.350 -0.000 0.000 0.320 4 T C -0.990 173.806 174.700 0.159 0.000 1.085 4 T CA -0.465 61.712 62.100 0.128 0.000 1.052 4 T CB 1.489 70.427 68.868 0.116 0.000 1.107 4 T HN 0.839 nan 8.240 nan 0.000 0.458 5 Q N 2.915 122.807 119.800 0.153 0.000 2.721 5 Q HA 0.225 4.565 4.340 -0.000 0.000 0.257 5 Q C -1.926 174.164 176.000 0.151 0.000 1.070 5 Q CA -2.145 53.770 55.803 0.187 0.000 0.910 5 Q CB 1.261 30.123 28.738 0.208 0.000 1.163 5 Q HN 0.330 nan 8.270 nan 0.000 0.501 6 P HA -0.258 nan 4.420 nan 0.000 0.222 6 P C -0.305 177.050 177.300 0.091 0.000 1.157 6 P CA 1.665 64.825 63.100 0.100 0.000 0.905 6 P CB 0.103 31.856 31.700 0.088 0.000 0.792 7 D N -1.524 118.935 120.400 0.099 0.000 2.381 7 D HA 0.370 5.010 4.640 -0.000 0.000 0.235 7 D C 0.339 176.705 176.300 0.109 0.000 1.068 7 D CA -0.521 53.532 54.000 0.088 0.000 0.832 7 D CB 1.881 42.723 40.800 0.070 0.000 1.101 7 D HN -0.004 nan 8.370 nan 0.000 0.515 8 A N 2.929 125.809 122.820 0.099 0.000 2.218 8 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 8 A C 1.000 178.631 177.584 0.079 0.000 1.168 8 A CA 0.315 52.416 52.037 0.107 0.000 0.804 8 A CB 0.094 19.156 19.000 0.104 0.000 0.834 8 A HN 0.464 nan 8.150 nan 0.000 0.482 9 R N -0.509 120.031 120.500 0.065 0.000 2.533 9 R HA 0.498 4.838 4.340 -0.000 0.000 0.288 9 R C -1.910 174.416 176.300 0.045 0.000 1.039 9 R CA -0.249 55.878 56.100 0.046 0.000 0.909 9 R CB 2.143 32.466 30.300 0.039 0.000 1.195 9 R HN 0.246 nan 8.270 nan 0.000 0.438 10 V N 0.142 120.080 119.914 0.039 0.000 2.711 10 V HA 0.652 4.772 4.120 -0.000 0.000 0.304 10 V C -0.603 175.510 176.094 0.032 0.000 1.097 10 V CA -0.683 61.640 62.300 0.038 0.000 0.906 10 V CB 1.671 33.523 31.823 0.048 0.000 1.015 10 V HN 0.823 nan 8.190 nan 0.000 0.427 11 T N 1.770 116.342 114.554 0.030 0.000 2.823 11 T HA 0.885 5.235 4.350 -0.000 0.000 0.279 11 T C -0.206 174.514 174.700 0.032 0.000 0.998 11 T CA -0.342 61.778 62.100 0.032 0.000 0.994 11 T CB 1.485 70.371 68.868 0.031 0.000 0.960 11 T HN 2.026 nan 8.240 nan 0.000 0.448 12 V N -0.535 119.402 119.914 0.039 0.000 3.078 12 V HA 0.839 4.959 4.120 -0.000 0.000 0.311 12 V C -0.196 175.924 176.094 0.042 0.000 1.138 12 V CA -1.303 61.017 62.300 0.033 0.000 1.007 12 V CB 1.754 33.593 31.823 0.026 0.000 1.045 12 V HN 1.069 nan 8.190 nan 0.000 0.432 13 S N 1.061 116.780 115.700 0.031 0.000 2.528 13 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 13 S C -0.008 174.615 174.600 0.039 0.000 1.297 13 S CA -0.333 57.889 58.200 0.037 0.000 1.052 13 S CB 0.639 63.854 63.200 0.025 0.000 0.917 13 S HN 1.038 nan 8.310 nan 0.000 0.492 14 E N 1.384 121.623 120.200 0.065 0.000 2.459 14 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 14 E C 1.414 178.031 176.600 0.029 0.000 1.055 14 E CA 0.976 57.420 56.400 0.074 0.000 0.957 14 E CB -0.130 29.639 29.700 0.116 0.000 0.952 14 E HN 0.915 nan 8.360 nan 0.000 0.448 15 G N 2.713 111.512 108.800 -0.002 0.000 4.365 15 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.214 15 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.214 15 G C 0.539 175.386 174.900 -0.089 0.000 1.450 15 G CA 0.405 45.478 45.100 -0.044 0.000 0.937 15 G HN 1.173 nan 8.290 nan 0.000 0.625 16 A N 0.735 123.520 122.820 -0.058 0.000 2.641 16 A HA 0.440 4.760 4.320 -0.000 0.000 0.239 16 A C 1.292 178.825 177.584 -0.084 0.000 1.123 16 A CA 1.609 53.610 52.037 -0.060 0.000 0.822 16 A CB -0.314 18.665 19.000 -0.034 0.000 1.050 16 A HN 2.332 nan 8.150 nan 0.000 0.520 17 S N -0.672 114.984 115.700 -0.074 0.000 2.580 17 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 17 S C -0.475 174.085 174.600 -0.066 0.000 1.329 17 S CA -0.402 57.748 58.200 -0.084 0.000 1.036 17 S CB 0.943 64.100 63.200 -0.071 0.000 0.919 17 S HN 1.510 nan 8.310 nan 0.000 0.515 18 L N 1.634 122.811 121.223 -0.076 0.000 2.410 18 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 18 L C -0.867 175.963 176.870 -0.068 0.000 0.983 18 L CA -0.229 54.584 54.840 -0.046 0.000 0.822 18 L CB 1.907 43.961 42.059 -0.009 0.000 1.285 18 L HN 0.945 nan 8.230 nan 0.000 0.409 19 Q N 6.032 125.795 119.800 -0.061 0.000 2.295 19 Q HA 0.415 4.755 4.340 -0.000 0.000 0.259 19 Q C -2.195 173.748 176.000 -0.095 0.000 0.966 19 Q CA -0.553 55.192 55.803 -0.097 0.000 0.763 19 Q CB 1.527 30.214 28.738 -0.086 0.000 1.283 19 Q HN 0.817 nan 8.270 nan 0.000 0.445 20 L N 4.277 125.430 121.223 -0.117 0.000 2.257 20 L HA 0.529 4.869 4.340 -0.000 0.000 0.290 20 L C 0.287 177.142 176.870 -0.025 0.000 1.044 20 L CA -0.651 54.179 54.840 -0.017 0.000 0.810 20 L CB 1.006 43.110 42.059 0.076 0.000 1.193 20 L HN 0.470 nan 8.230 nan 0.000 0.425 21 R N 1.822 122.258 120.500 -0.108 0.000 2.734 21 R HA 0.366 4.706 4.340 -0.000 0.000 0.266 21 R C -0.474 175.993 176.300 0.279 0.000 1.044 21 R CA -0.037 55.891 56.100 -0.286 0.000 1.128 21 R CB 0.766 30.950 30.300 -0.194 0.000 1.010 21 R HN 0.616 nan 8.270 nan 0.000 0.461 22 C N 1.796 121.445 119.300 0.581 0.000 3.046 22 C HA 0.439 4.899 4.460 -0.000 0.000 0.388 22 C C -1.633 173.676 174.990 0.531 0.000 1.041 22 C CA -0.829 58.539 59.018 0.583 0.000 1.241 22 C CB 1.099 29.278 27.740 0.731 0.000 1.638 22 C HN 0.731 nan 8.230 nan 0.000 0.539 23 K N 3.507 124.117 120.400 0.350 0.000 2.400 23 K HA 0.742 5.062 4.320 -0.000 0.000 0.246 23 K C -1.297 175.458 176.600 0.257 0.000 0.995 23 K CA -0.357 56.074 56.287 0.241 0.000 0.840 23 K CB 2.018 34.599 32.500 0.136 0.000 1.293 23 K HN 0.890 nan 8.250 nan 0.000 0.445 24 Y N -3.154 117.230 120.300 0.140 0.000 2.592 24 Y HA 0.608 5.158 4.550 -0.000 0.000 0.334 24 Y C -1.187 174.784 175.900 0.119 0.000 1.136 24 Y CA -0.912 57.254 58.100 0.111 0.000 1.042 24 Y CB 1.712 40.233 38.460 0.102 0.000 1.325 24 Y HN 0.385 nan 8.280 nan 0.000 0.457 25 S N 2.604 118.396 115.700 0.152 0.000 2.594 25 S HA 0.726 5.196 4.470 -0.000 0.000 0.296 25 S C -2.275 172.531 174.600 0.343 0.000 1.124 25 S CA -0.523 57.743 58.200 0.110 0.000 1.011 25 S CB 0.628 63.870 63.200 0.070 0.000 1.016 25 S HN 0.885 nan 8.310 nan 0.000 0.485 26 Y N 2.628 123.031 120.300 0.172 0.000 2.101 26 Y HA 0.126 4.676 4.550 -0.000 0.000 0.312 26 Y C -0.614 175.393 175.900 0.178 0.000 1.256 26 Y CA -0.392 57.802 58.100 0.158 0.000 1.540 26 Y CB 0.131 38.679 38.460 0.148 0.000 1.304 26 Y HN 0.485 nan 8.280 nan 0.000 0.375 27 S N 4.663 120.353 115.700 -0.016 0.000 3.944 27 S HA 0.629 5.099 4.470 -0.000 0.000 0.215 27 S C 0.088 174.696 174.600 0.013 0.000 1.220 27 S CA 0.794 59.007 58.200 0.021 0.000 0.950 27 S CB -0.751 62.432 63.200 -0.027 0.000 1.615 27 S HN 0.933 nan 8.310 nan 0.000 0.466 28 A N 1.233 124.189 122.820 0.227 0.000 2.481 28 A HA 0.493 4.813 4.320 -0.000 0.000 0.295 28 A C -0.408 177.385 177.584 0.348 0.000 0.986 28 A CA -1.022 51.172 52.037 0.262 0.000 0.617 28 A CB 0.136 19.271 19.000 0.226 0.000 1.364 28 A HN 0.182 nan 8.150 nan 0.000 0.452 29 T N 4.029 118.689 114.554 0.177 0.000 2.855 29 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 29 T C -1.709 172.900 174.700 -0.152 0.000 0.941 29 T CA -0.277 61.803 62.100 -0.034 0.000 1.030 29 T CB -0.279 68.521 68.868 -0.112 0.000 0.935 29 T HN 0.567 nan 8.240 nan 0.000 0.564 30 P HA 0.168 nan 4.420 nan 0.000 0.293 30 P C -1.003 176.099 177.300 -0.330 0.000 1.298 30 P CA -0.539 62.301 63.100 -0.434 0.000 0.757 30 P CB 0.666 31.973 31.700 -0.655 0.000 1.262 31 Y N -0.782 119.146 120.300 -0.620 0.000 2.402 31 Y HA 0.404 4.954 4.550 -0.000 0.000 0.332 31 Y C 0.494 175.834 175.900 -0.933 0.000 0.960 31 Y CA -0.578 57.095 58.100 -0.713 0.000 1.228 31 Y CB 0.293 38.498 38.460 -0.425 0.000 1.120 31 Y HN 0.090 nan 8.280 nan 0.000 0.491 32 L N 4.044 124.678 121.223 -0.982 0.000 2.375 32 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 32 L C -0.861 175.426 176.870 -0.973 0.000 1.058 32 L CA -0.461 53.839 54.840 -0.901 0.000 0.803 32 L CB 0.926 42.299 42.059 -1.143 0.000 1.212 32 L HN 0.344 nan 8.230 nan 0.000 0.451 33 F N -1.161 118.754 119.950 -0.057 0.000 2.745 33 F HA 0.521 5.048 4.527 -0.000 0.000 0.316 33 F C -1.479 174.423 175.800 0.170 0.000 1.155 33 F CA -1.174 56.916 58.000 0.150 0.000 0.937 33 F CB 1.243 40.209 39.000 -0.057 0.000 1.361 33 F HN 0.211 nan 8.300 nan 0.000 0.472 34 W N 0.629 122.107 121.300 0.297 0.000 3.216 34 W HA 0.605 5.265 4.660 0.000 0.000 0.335 34 W C -1.822 174.727 176.519 0.050 0.000 1.077 34 W CA -0.587 56.871 57.345 0.189 0.000 1.252 34 W CB 1.329 30.808 29.460 0.031 0.000 1.312 34 W HN 0.282 nan 8.180 nan 0.000 0.446 35 Y N 2.109 122.641 120.300 0.386 0.000 2.487 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 35 Y C 0.425 176.482 175.900 0.261 0.000 1.076 35 Y CA -1.252 57.022 58.100 0.290 0.000 1.115 35 Y CB 1.807 40.488 38.460 0.368 0.000 1.235 35 Y HN 0.171 nan 8.280 nan 0.000 0.468 36 V N 0.341 120.461 119.914 0.344 0.000 2.628 36 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 36 V C -1.068 175.049 176.094 0.038 0.000 1.045 36 V CA -0.810 61.679 62.300 0.314 0.000 0.905 36 V CB 1.695 33.730 31.823 0.354 0.000 0.997 36 V HN 0.847 nan 8.190 nan 0.000 0.436 37 Q N 2.948 122.713 119.800 -0.058 0.000 2.275 37 Q HA 0.583 4.923 4.340 -0.000 0.000 0.266 37 Q C -1.978 173.994 176.000 -0.046 0.000 1.002 37 Q CA -0.614 55.102 55.803 -0.145 0.000 0.761 37 Q CB 1.895 30.573 28.738 -0.100 0.000 1.255 37 Q HN 0.887 nan 8.270 nan 0.000 0.446 38 Y N 1.577 121.832 120.300 -0.075 0.000 2.631 38 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 38 Y C -2.067 173.790 175.900 -0.072 0.000 1.118 38 Y CA -3.242 54.794 58.100 -0.107 0.000 1.206 38 Y CB -0.676 37.722 38.460 -0.104 0.000 1.337 38 Y HN 0.546 nan 8.280 nan 0.000 0.515 39 P HA -0.173 nan 4.420 nan 0.000 0.240 39 P C 0.078 177.395 177.300 0.029 0.000 1.079 39 P CA 1.195 64.321 63.100 0.043 0.000 0.839 39 P CB 0.109 31.827 31.700 0.029 0.000 0.750 40 R N -0.348 120.159 120.500 0.012 0.000 1.680 40 R HA -0.259 4.081 4.340 -0.000 0.000 0.092 40 R C 1.030 177.324 176.300 -0.011 0.000 0.930 40 R CA 1.660 57.762 56.100 0.003 0.000 1.943 40 R CB -1.711 28.594 30.300 0.009 0.000 0.490 40 R HN 0.475 nan 8.270 nan 0.000 0.707 41 Q N 0.676 120.467 119.800 -0.016 0.000 2.726 41 Q HA 0.202 4.542 4.340 -0.000 0.000 0.242 41 Q C 1.041 177.009 176.000 -0.052 0.000 1.130 41 Q CA 0.835 56.616 55.803 -0.037 0.000 1.031 41 Q CB 0.382 29.085 28.738 -0.058 0.000 1.326 41 Q HN 0.374 nan 8.270 nan 0.000 0.572 42 G N 0.203 108.968 108.800 -0.059 0.000 3.137 42 G HA2 0.291 4.251 3.960 -0.000 0.000 0.163 42 G HA3 0.291 4.251 3.960 -0.000 0.000 0.163 42 G C -0.434 174.424 174.900 -0.071 0.000 1.602 42 G CA -0.632 44.430 45.100 -0.064 0.000 1.067 42 G HN 0.494 nan 8.290 nan 0.000 0.568 43 L N -0.244 120.938 121.223 -0.069 0.000 2.416 43 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 43 L C -0.219 176.687 176.870 0.060 0.000 1.093 43 L CA -0.383 54.444 54.840 -0.022 0.000 0.801 43 L CB 1.613 43.569 42.059 -0.170 0.000 1.191 43 L HN 0.422 nan 8.230 nan 0.000 0.459 44 Q N 1.429 121.355 119.800 0.209 0.000 2.289 44 Q HA 0.433 4.773 4.340 -0.000 0.000 0.270 44 Q C -1.450 174.771 176.000 0.368 0.000 1.038 44 Q CA -0.541 55.386 55.803 0.206 0.000 0.812 44 Q CB 2.180 30.904 28.738 -0.024 0.000 1.300 44 Q HN 0.386 nan 8.270 nan 0.000 0.427 45 L N 4.430 125.773 121.223 0.201 0.000 2.350 45 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 45 L C -0.663 176.153 176.870 -0.090 0.000 1.099 45 L CA 0.352 55.079 54.840 -0.188 0.000 0.808 45 L CB 0.749 42.594 42.059 -0.357 0.000 1.149 45 L HN 1.008 nan 8.230 nan 0.000 0.442 46 L N 3.836 124.987 121.223 -0.120 0.000 2.349 46 L HA 0.253 4.593 4.340 -0.000 0.000 0.200 46 L C -0.378 176.476 176.870 -0.026 0.000 1.064 46 L CA 0.304 55.101 54.840 -0.072 0.000 0.821 46 L CB 0.063 42.021 42.059 -0.169 0.000 1.027 46 L HN 0.631 nan 8.230 nan 0.000 0.476 47 L N -2.755 118.468 121.223 -0.001 0.000 2.963 47 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 47 L C -1.415 175.513 176.870 0.097 0.000 1.078 47 L CA -0.958 53.907 54.840 0.040 0.000 0.970 47 L CB 1.292 43.391 42.059 0.067 0.000 1.564 47 L HN -0.083 nan 8.230 nan 0.000 0.381 48 K N -0.477 119.936 120.400 0.023 0.000 2.542 48 K HA 0.575 4.895 4.320 -0.000 0.000 0.259 48 K C -2.251 174.172 176.600 -0.295 0.000 0.932 48 K CA -0.654 55.536 56.287 -0.161 0.000 0.820 48 K CB 2.511 34.845 32.500 -0.276 0.000 1.345 48 K HN 0.635 nan 8.250 nan 0.000 0.432 49 Y N 3.278 123.192 120.300 -0.643 0.000 2.326 49 Y HA 0.336 4.886 4.550 -0.000 0.000 0.331 49 Y C -0.773 174.702 175.900 -0.708 0.000 0.962 49 Y CA -1.004 56.727 58.100 -0.615 0.000 1.167 49 Y CB 0.695 38.753 38.460 -0.671 0.000 1.148 49 Y HN 0.673 nan 8.280 nan 0.000 0.463 50 Y N 2.312 121.907 120.300 -1.175 0.000 2.382 50 Y HA 0.371 4.921 4.550 -0.000 0.000 0.292 50 Y C 1.132 176.181 175.900 -1.420 0.000 1.151 50 Y CA 0.429 57.663 58.100 -1.443 0.000 1.198 50 Y CB -0.026 37.829 38.460 -1.008 0.000 1.195 50 Y HN 0.497 nan 8.280 nan 0.000 0.530 51 S N -2.170 112.988 115.700 -0.904 0.000 2.627 51 S HA 0.527 4.997 4.470 -0.000 0.000 0.268 51 S C -0.322 174.282 174.600 0.006 0.000 1.130 51 S CA 0.093 57.979 58.200 -0.524 0.000 0.819 51 S CB 0.889 63.915 63.200 -0.290 0.000 1.100 51 S HN 0.998 nan 8.310 nan 0.000 0.465 52 G N 2.137 111.041 108.800 0.174 0.000 2.443 52 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.209 52 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.209 52 G C -1.080 173.955 174.900 0.225 0.000 1.176 52 G CA 0.114 45.323 45.100 0.181 0.000 1.074 52 G HN 0.953 nan 8.290 nan 0.000 0.577 53 D N 2.863 123.347 120.400 0.139 0.000 2.363 53 D HA 0.422 5.062 4.640 -0.000 0.000 0.263 53 D C -0.249 176.034 176.300 -0.028 0.000 1.258 53 D CA -0.778 53.259 54.000 0.061 0.000 0.907 53 D CB 1.200 42.018 40.800 0.031 0.000 1.107 53 D HN 0.159 nan 8.370 nan 0.000 0.495 54 P HA -0.144 nan 4.420 nan 0.000 0.223 54 P C 0.085 177.311 177.300 -0.124 0.000 1.140 54 P CA 0.739 63.764 63.100 -0.125 0.000 0.783 54 P CB -0.143 31.542 31.700 -0.025 0.000 0.759 55 V N -2.306 117.558 119.914 -0.082 0.000 2.326 55 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 55 V C -0.235 175.828 176.094 -0.052 0.000 1.015 55 V CA -1.238 61.022 62.300 -0.068 0.000 0.823 55 V CB 1.393 33.182 31.823 -0.056 0.000 1.009 55 V HN -0.275 nan 8.190 nan 0.000 0.436 56 V N 4.138 124.023 119.914 -0.049 0.000 2.439 56 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 56 V C 0.114 176.181 176.094 -0.044 0.000 1.039 56 V CA -0.382 61.907 62.300 -0.017 0.000 0.913 56 V CB 1.275 33.131 31.823 0.055 0.000 0.983 56 V HN 1.043 nan 8.190 nan 0.000 0.460 57 Q N 2.910 122.694 119.800 -0.028 0.000 2.372 57 Q HA 0.635 4.975 4.340 -0.000 0.000 0.259 57 Q C 0.028 176.021 176.000 -0.012 0.000 0.993 57 Q CA -0.182 55.603 55.803 -0.030 0.000 0.854 57 Q CB 1.300 30.022 28.738 -0.027 0.000 1.231 57 Q HN 0.999 nan 8.270 nan 0.000 0.462 58 G N 1.331 110.131 108.800 -0.000 0.000 3.016 58 G HA2 0.521 4.481 3.960 -0.000 0.000 0.270 58 G HA3 0.521 4.481 3.960 -0.000 0.000 0.270 58 G C -0.482 174.457 174.900 0.065 0.000 1.352 58 G CA -0.384 44.734 45.100 0.030 0.000 1.060 58 G HN 0.750 nan 8.290 nan 0.000 0.538 59 V N -1.355 118.613 119.914 0.089 0.000 2.788 59 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 59 V C 0.174 176.402 176.094 0.223 0.000 1.069 59 V CA -0.293 62.081 62.300 0.122 0.000 1.173 59 V CB -0.249 31.643 31.823 0.115 0.000 0.925 59 V HN 0.877 nan 8.190 nan 0.000 0.492 60 N N 3.055 121.841 118.700 0.144 0.000 2.614 60 N HA -0.093 4.647 4.740 -0.000 0.000 0.276 60 N C 0.944 176.353 175.510 -0.169 0.000 1.119 60 N CA 1.203 54.310 53.050 0.095 0.000 0.742 60 N CB -1.449 37.194 38.487 0.261 0.000 0.900 60 N HN 2.012 nan 8.380 nan 0.000 0.549 61 G N -0.819 107.875 108.800 -0.178 0.000 2.309 61 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.286 61 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.286 61 G C -0.160 174.445 174.900 -0.492 0.000 1.002 61 G CA 0.506 45.416 45.100 -0.316 0.000 0.786 61 G HN 0.501 nan 8.290 nan 0.000 0.511 62 F N 0.666 120.544 119.950 -0.120 0.000 2.411 62 F HA 0.589 5.116 4.527 -0.000 0.000 0.352 62 F C 0.509 176.188 175.800 -0.201 0.000 1.123 62 F CA -0.821 57.061 58.000 -0.196 0.000 1.044 62 F CB 1.531 40.399 39.000 -0.220 0.000 1.135 62 F HN 0.425 nan 8.300 nan 0.000 0.461 63 E N 2.296 122.452 120.200 -0.074 0.000 2.413 63 E HA 0.902 5.252 4.350 -0.000 0.000 0.277 63 E C -1.964 174.471 176.600 -0.274 0.000 0.958 63 E CA -1.252 55.059 56.400 -0.147 0.000 0.779 63 E CB 2.275 31.903 29.700 -0.120 0.000 1.278 63 E HN 0.602 nan 8.360 nan 0.000 0.456 64 A N 1.334 123.955 122.820 -0.332 0.000 2.569 64 A HA 0.671 4.991 4.320 -0.000 0.000 0.290 64 A C -1.475 175.937 177.584 -0.287 0.000 1.136 64 A CA -0.665 51.083 52.037 -0.483 0.000 0.710 64 A CB 2.037 20.396 19.000 -1.068 0.000 1.303 64 A HN 0.707 nan 8.150 nan 0.000 0.413 65 E N 0.228 120.304 120.200 -0.207 0.000 2.220 65 E HA 0.529 4.879 4.350 -0.000 0.000 0.256 65 E C -1.299 175.355 176.600 0.090 0.000 0.881 65 E CA -0.435 55.927 56.400 -0.062 0.000 0.766 65 E CB 0.777 30.429 29.700 -0.081 0.000 1.187 65 E HN 0.609 nan 8.360 nan 0.000 0.419 66 F N 3.966 123.928 119.950 0.020 0.000 2.410 66 F HA 0.619 5.146 4.527 -0.000 0.000 0.334 66 F C -0.338 175.484 175.800 0.036 0.000 1.134 66 F CA -0.055 57.990 58.000 0.074 0.000 1.227 66 F CB 1.227 40.030 39.000 -0.328 0.000 1.194 66 F HN 0.413 nan 8.300 nan 0.000 0.571 67 S N 4.283 119.233 115.700 -1.250 0.000 2.537 67 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 67 S C -0.768 173.334 174.600 -0.830 0.000 1.148 67 S CA -0.864 56.770 58.200 -0.943 0.000 0.868 67 S CB 1.582 64.555 63.200 -0.379 0.000 1.115 67 S HN 0.821 nan 8.310 nan 0.000 0.461 68 K N 1.520 121.636 120.400 -0.474 0.000 3.946 68 K HA 0.492 4.812 4.320 -0.000 0.000 0.173 68 K C 1.350 177.897 176.600 -0.089 0.000 1.146 68 K CA 0.139 56.343 56.287 -0.139 0.000 1.694 68 K CB -0.904 31.595 32.500 -0.001 0.000 2.333 68 K HN 0.684 nan 8.250 nan 0.000 0.498 69 S N 0.917 116.588 115.700 -0.049 0.000 4.155 69 S HA -0.279 4.191 4.470 -0.000 0.000 0.538 69 S C 0.687 175.260 174.600 -0.044 0.000 1.284 69 S CA 2.273 60.450 58.200 -0.040 0.000 3.676 69 S CB -1.050 62.118 63.200 -0.052 0.000 1.966 69 S HN 0.587 nan 8.310 nan 0.000 0.455 70 N N 2.141 120.800 118.700 -0.068 0.000 2.696 70 N HA 0.430 5.170 4.740 -0.000 0.000 0.308 70 N C -1.407 174.014 175.510 -0.148 0.000 1.915 70 N CA 0.780 53.779 53.050 -0.085 0.000 0.906 70 N CB -0.077 38.378 38.487 -0.054 0.000 1.284 70 N HN 0.613 nan 8.380 nan 0.000 0.488 71 S N -0.085 115.491 115.700 -0.207 0.000 3.441 71 S HA -0.087 4.383 4.470 -0.000 0.000 0.856 71 S C -0.328 174.211 174.600 -0.101 0.000 1.189 71 S CA 0.713 58.696 58.200 -0.362 0.000 0.923 71 S CB -1.078 61.427 63.200 -1.159 0.000 0.627 71 S HN 1.005 nan 8.310 nan 0.000 0.276 72 S N 0.811 116.673 115.700 0.271 0.000 2.751 72 S HA 0.525 4.995 4.470 -0.000 0.000 0.289 72 S C -1.567 173.301 174.600 0.447 0.000 0.965 72 S CA -0.594 57.731 58.200 0.207 0.000 0.855 72 S CB 0.645 63.661 63.200 -0.307 0.000 1.068 72 S HN 1.799 nan 8.310 nan 0.000 0.462 73 F N 3.718 123.845 119.950 0.295 0.000 2.538 73 F HA 0.404 4.931 4.527 -0.000 0.000 0.390 73 F C -0.058 176.079 175.800 0.562 0.000 1.448 73 F CA -0.387 57.853 58.000 0.401 0.000 1.115 73 F CB 0.101 39.391 39.000 0.484 0.000 1.268 73 F HN 0.863 nan 8.300 nan 0.000 0.515 74 H N 1.610 120.824 119.070 0.239 0.000 3.167 74 H HA 0.063 4.619 4.556 -0.000 0.000 0.306 74 H C 0.268 175.347 175.328 -0.415 0.000 0.965 74 H CA -0.211 55.857 56.048 0.032 0.000 1.408 74 H CB 0.931 30.700 29.762 0.013 0.000 1.406 74 H HN 0.321 nan 8.280 nan 0.000 0.576 75 L N 3.540 124.310 121.223 -0.755 0.000 2.466 75 L HA 0.374 4.714 4.340 -0.000 0.000 0.257 75 L C -0.177 176.383 176.870 -0.516 0.000 1.189 75 L CA -0.101 54.084 54.840 -1.091 0.000 0.813 75 L CB 0.751 41.729 42.059 -1.801 0.000 1.118 75 L HN 0.662 nan 8.230 nan 0.000 0.471 76 R N 1.828 122.104 120.500 -0.373 0.000 2.579 76 R HA 0.498 4.838 4.340 -0.000 0.000 0.260 76 R C -1.737 174.456 176.300 -0.179 0.000 1.103 76 R CA -0.816 55.154 56.100 -0.216 0.000 0.942 76 R CB 1.395 31.583 30.300 -0.186 0.000 1.251 76 R HN 0.671 nan 8.270 nan 0.000 0.450 77 K N 1.556 121.829 120.400 -0.212 0.000 2.565 77 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 77 K C -0.578 175.861 176.600 -0.268 0.000 0.956 77 K CA -0.318 55.747 56.287 -0.370 0.000 0.809 77 K CB 1.769 33.812 32.500 -0.763 0.000 1.267 77 K HN 0.576 nan 8.250 nan 0.000 0.438 78 A N 2.041 124.716 122.820 -0.242 0.000 1.878 78 A HA 0.030 4.350 4.320 -0.000 0.000 0.213 78 A C 0.492 177.949 177.584 -0.211 0.000 1.192 78 A CA 1.193 53.118 52.037 -0.185 0.000 0.619 78 A CB -0.293 18.622 19.000 -0.142 0.000 0.837 78 A HN 0.692 nan 8.150 nan 0.000 0.446 79 S N 1.310 116.844 115.700 -0.276 0.000 3.869 79 S HA 0.436 4.906 4.470 -0.000 0.000 0.241 79 S C 0.083 174.265 174.600 -0.696 0.000 1.363 79 S CA -0.258 57.724 58.200 -0.363 0.000 0.894 79 S CB -0.665 62.383 63.200 -0.253 0.000 1.519 79 S HN 0.821 nan 8.310 nan 0.000 0.470 80 V N 0.746 120.402 119.914 -0.430 0.000 2.763 80 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 80 V C -0.185 175.654 176.094 -0.426 0.000 1.059 80 V CA -0.263 61.813 62.300 -0.373 0.000 1.138 80 V CB -0.570 31.181 31.823 -0.120 0.000 0.940 80 V HN 0.802 nan 8.190 nan 0.000 0.489 81 H N 2.475 121.565 119.070 0.033 0.000 2.689 81 H HA 0.256 4.812 4.556 -0.000 0.000 0.346 81 H C -0.152 175.258 175.328 0.138 0.000 1.037 81 H CA -0.495 55.602 56.048 0.082 0.000 1.234 81 H CB 1.131 30.921 29.762 0.046 0.000 1.572 81 H HN 0.880 nan 8.280 nan 0.000 0.524 82 W N 2.806 124.163 121.300 0.094 0.000 2.289 82 W HA -0.411 4.249 4.660 -0.000 0.000 0.351 82 W C 2.616 179.131 176.519 -0.008 0.000 1.450 82 W CA 3.258 60.620 57.345 0.027 0.000 1.372 82 W CB -0.983 28.485 29.460 0.012 0.000 1.074 82 W HN 0.653 nan 8.180 nan 0.000 0.470 83 S N -0.271 115.343 115.700 -0.144 0.000 2.461 83 S HA -0.275 4.195 4.470 -0.000 0.000 0.249 83 S C 1.357 175.697 174.600 -0.432 0.000 1.012 83 S CA 2.010 59.956 58.200 -0.423 0.000 0.982 83 S CB -0.737 62.340 63.200 -0.205 0.000 0.764 83 S HN 0.441 nan 8.310 nan 0.000 0.506 84 D N 1.351 121.656 120.400 -0.160 0.000 2.363 84 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 84 D C 0.231 176.469 176.300 -0.103 0.000 0.994 84 D CA 0.298 54.307 54.000 0.015 0.000 0.890 84 D CB -0.311 40.647 40.800 0.263 0.000 0.906 84 D HN 0.368 nan 8.370 nan 0.000 0.530 85 S N 0.541 116.085 115.700 -0.260 0.000 2.546 85 S HA 0.401 4.871 4.470 -0.000 0.000 0.290 85 S C 0.451 174.840 174.600 -0.352 0.000 1.262 85 S CA 0.048 58.089 58.200 -0.266 0.000 1.083 85 S CB 0.727 63.747 63.200 -0.299 0.000 0.859 85 S HN 0.384 nan 8.310 nan 0.000 0.495 86 A N 3.438 126.011 122.820 -0.411 0.000 4.047 86 A HA 0.644 4.963 4.320 -0.000 0.000 0.273 86 A C -1.683 175.583 177.584 -0.531 0.000 1.016 86 A CA -0.699 51.090 52.037 -0.413 0.000 0.565 86 A CB 0.548 19.390 19.000 -0.263 0.000 1.701 86 A HN 0.659 nan 8.150 nan 0.000 0.814 87 V N 0.452 120.049 119.914 -0.528 0.000 2.444 87 V HA 0.638 4.758 4.120 -0.000 0.000 0.294 87 V C -1.656 174.072 176.094 -0.609 0.000 1.022 87 V CA -0.472 61.487 62.300 -0.568 0.000 0.850 87 V CB 0.846 32.331 31.823 -0.564 0.000 0.992 87 V HN 0.624 nan 8.190 nan 0.000 0.426 88 Y N 4.281 124.403 120.300 -0.295 0.000 2.335 88 Y HA 0.766 5.316 4.550 -0.000 0.000 0.338 88 Y C -0.445 175.435 175.900 -0.033 0.000 0.977 88 Y CA -1.690 56.371 58.100 -0.065 0.000 1.114 88 Y CB 1.574 40.135 38.460 0.168 0.000 1.182 88 Y HN 0.506 nan 8.280 nan 0.000 0.463 89 F N 1.431 121.652 119.950 0.452 0.000 2.522 89 F HA 0.544 5.071 4.527 -0.000 0.000 0.324 89 F C -0.206 175.606 175.800 0.020 0.000 1.077 89 F CA -1.751 56.408 58.000 0.264 0.000 0.944 89 F CB 1.533 40.763 39.000 0.382 0.000 1.175 89 F HN 0.391 nan 8.300 nan 0.000 0.468 90 C N 3.317 122.555 119.300 -0.104 0.000 2.316 90 C HA 0.901 5.361 4.460 -0.000 0.000 0.324 90 C C -0.135 174.697 174.990 -0.263 0.000 1.226 90 C CA -0.310 58.325 59.018 -0.638 0.000 1.450 90 C CB -1.208 25.762 27.740 -1.283 0.000 2.123 90 C HN 0.898 nan 8.230 nan 0.000 0.454 91 A N 4.786 127.467 122.820 -0.232 0.000 2.311 91 A HA 0.899 5.219 4.320 -0.000 0.000 0.334 91 A C -0.297 177.309 177.584 0.037 0.000 1.139 91 A CA -0.236 51.587 52.037 -0.357 0.000 0.830 91 A CB 1.240 19.576 19.000 -1.107 0.000 1.234 91 A HN 1.790 nan 8.150 nan 0.000 0.483 92 V N -1.474 118.398 119.914 -0.071 0.000 3.001 92 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 92 V C -0.109 175.961 176.094 -0.040 0.000 1.099 92 V CA -0.341 61.932 62.300 -0.045 0.000 0.989 92 V CB 1.389 33.085 31.823 -0.212 0.000 1.040 92 V HN 1.004 nan 8.190 nan 0.000 0.434 100 F N 3.197 123.131 119.950 -0.027 0.000 2.871 100 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 100 F C 0.813 176.576 175.800 -0.062 0.000 1.193 100 F CA -0.389 57.608 58.000 -0.004 0.000 1.311 100 F CB -0.007 39.014 39.000 0.035 0.000 1.380 100 F HN 1.056 nan 8.300 nan 0.000 0.557 101 A N -1.264 121.558 122.820 0.004 0.000 2.435 101 A HA 0.084 4.404 4.320 -0.000 0.000 0.686 101 A C 0.916 178.456 177.584 -0.074 0.000 0.138 101 A CA -0.582 51.427 52.037 -0.047 0.000 0.025 101 A CB -1.382 17.623 19.000 0.007 0.000 3.973 101 A HN 0.447 nan 8.150 nan 0.000 0.548 102 S N -0.723 114.920 115.700 -0.095 0.000 3.198 102 S HA 0.024 4.494 4.470 -0.000 0.000 0.308 102 S C 0.838 175.400 174.600 -0.064 0.000 0.601 102 S CA 1.931 60.085 58.200 -0.077 0.000 1.295 102 S CB -1.553 61.619 63.200 -0.048 0.000 0.726 102 S HN 2.269 nan 8.310 nan 0.000 0.338 103 A N 0.384 123.156 122.820 -0.080 0.000 2.313 103 A HA 0.844 5.164 4.320 -0.000 0.000 0.323 103 A C -0.178 177.337 177.584 -0.114 0.000 1.133 103 A CA -0.713 51.282 52.037 -0.070 0.000 0.847 103 A CB 1.090 20.060 19.000 -0.049 0.000 1.308 103 A HN 0.389 nan 8.150 nan 0.000 0.475 104 L N 1.631 122.788 121.223 -0.110 0.000 2.480 104 L HA 0.204 4.544 4.340 -0.000 0.000 0.253 104 L C -0.276 176.485 176.870 -0.182 0.000 1.324 104 L CA -0.308 54.395 54.840 -0.228 0.000 0.916 104 L CB 1.283 43.152 42.059 -0.317 0.000 1.160 104 L HN 0.802 nan 8.230 nan 0.000 0.503 105 T N 1.366 115.829 114.554 -0.151 0.000 3.738 105 T HA 0.083 4.433 4.350 -0.000 0.000 0.231 105 T C 0.356 175.009 174.700 -0.078 0.000 0.967 105 T CA 0.230 62.284 62.100 -0.076 0.000 1.227 105 T CB -1.016 67.796 68.868 -0.094 0.000 1.136 105 T HN 0.043 nan 8.240 nan 0.000 0.807 106 F N 1.538 121.411 119.950 -0.127 0.000 2.539 106 F HA 0.439 4.966 4.527 -0.000 0.000 0.340 106 F C 1.479 177.203 175.800 -0.127 0.000 1.185 106 F CA 0.077 57.987 58.000 -0.150 0.000 1.333 106 F CB 0.371 39.202 39.000 -0.282 0.000 1.152 106 F HN 0.444 nan 8.300 nan 0.000 0.602 107 G N -0.120 108.747 108.800 0.111 0.000 2.537 107 G HA2 0.429 4.389 3.960 -0.000 0.000 0.323 107 G HA3 0.429 4.389 3.960 -0.000 0.000 0.323 107 G C 0.351 175.290 174.900 0.066 0.000 1.207 107 G CA -0.188 44.954 45.100 0.070 0.000 0.976 107 G HN 0.698 nan 8.290 nan 0.000 0.487 108 S N -0.142 115.604 115.700 0.075 0.000 2.435 108 S HA 0.154 4.624 4.470 -0.000 0.000 0.250 108 S C 1.407 176.152 174.600 0.241 0.000 1.065 108 S CA 1.442 59.701 58.200 0.099 0.000 1.243 108 S CB -1.134 62.133 63.200 0.112 0.000 1.158 108 S HN 2.503 nan 8.310 nan 0.000 0.430 109 G N -1.470 107.537 108.800 0.345 0.000 2.347 109 G HA2 0.374 4.334 3.960 -0.000 0.000 0.477 109 G HA3 0.374 4.334 3.960 -0.000 0.000 0.477 109 G C -1.109 173.968 174.900 0.295 0.000 1.349 109 G CA -0.466 44.971 45.100 0.562 0.000 1.000 109 G HN 0.730 nan 8.290 nan 0.000 0.605 110 T N 0.562 115.230 114.554 0.190 0.000 3.031 110 T HA 0.499 4.849 4.350 -0.000 0.000 0.305 110 T C -0.245 174.452 174.700 -0.005 0.000 0.985 110 T CA -0.651 61.528 62.100 0.132 0.000 1.008 110 T CB 1.640 70.643 68.868 0.225 0.000 1.005 110 T HN 0.740 nan 8.240 nan 0.000 0.444 111 K N 3.607 123.993 120.400 -0.024 0.000 2.276 111 K HA 0.585 4.905 4.320 -0.000 0.000 0.285 111 K C -0.764 175.795 176.600 -0.068 0.000 1.062 111 K CA -0.437 55.793 56.287 -0.096 0.000 0.918 111 K CB 0.504 32.974 32.500 -0.049 0.000 1.055 111 K HN 0.341 nan 8.250 nan 0.000 0.477 112 V N 6.011 125.844 119.914 -0.134 0.000 2.667 112 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 112 V C -0.195 175.859 176.094 -0.067 0.000 1.048 112 V CA -0.901 61.364 62.300 -0.058 0.000 0.928 112 V CB 1.579 33.398 31.823 -0.006 0.000 1.004 112 V HN 0.695 nan 8.190 nan 0.000 0.444 113 I N 3.617 124.181 120.570 -0.010 0.000 2.478 113 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 113 I C -0.740 175.410 176.117 0.055 0.000 1.042 113 I CA -0.756 60.549 61.300 0.008 0.000 1.067 113 I CB 2.135 40.146 38.000 0.019 0.000 1.233 113 I HN 0.387 nan 8.210 nan 0.000 0.431 114 V N 8.096 128.067 119.914 0.095 0.000 2.293 114 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 114 V C -0.002 176.246 176.094 0.257 0.000 1.021 114 V CA -0.576 61.816 62.300 0.153 0.000 0.815 114 V CB 0.838 32.754 31.823 0.154 0.000 1.025 114 V HN 0.561 nan 8.190 nan 0.000 0.448 115 L N 8.306 129.616 121.223 0.146 0.000 2.499 115 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 115 L C -1.900 174.995 176.870 0.042 0.000 1.195 115 L CA -1.393 53.499 54.840 0.087 0.000 0.882 115 L CB -0.260 41.821 42.059 0.036 0.000 1.133 115 L HN 0.366 nan 8.230 nan 0.000 0.483 116 P HA 0.029 nan 4.420 nan 0.000 0.274 116 P C -1.168 176.098 177.300 -0.056 0.000 1.256 116 P CA -0.291 62.722 63.100 -0.144 0.000 0.795 116 P CB 0.565 31.998 31.700 -0.444 0.000 1.038 117 Y N 0.943 121.171 120.300 -0.119 0.000 2.307 117 Y HA 0.559 5.109 4.550 -0.000 0.000 0.324 117 Y C -0.463 175.367 175.900 -0.116 0.000 1.238 117 Y CA -0.580 57.467 58.100 -0.089 0.000 1.280 117 Y CB 0.482 38.906 38.460 -0.060 0.000 1.248 117 Y HN 0.161 nan 8.280 nan 0.000 0.508 118 I N 6.254 126.223 120.570 -1.002 0.000 2.563 118 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 118 I C 0.353 175.965 176.117 -0.842 0.000 1.123 118 I CA -0.530 60.264 61.300 -0.844 0.000 1.059 118 I CB 2.193 39.941 38.000 -0.420 0.000 1.229 118 I HN 0.732 nan 8.210 nan 0.000 0.442 119 Q N 3.072 122.391 119.800 -0.803 0.000 2.061 119 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 119 Q C 0.345 176.252 176.000 -0.155 0.000 0.984 119 Q CA 1.437 57.045 55.803 -0.324 0.000 0.846 119 Q CB -0.167 28.496 28.738 -0.126 0.000 0.902 119 Q HN 0.716 nan 8.270 nan 0.000 0.421 120 N N 1.241 119.848 118.700 -0.155 0.000 2.609 120 N HA 0.202 4.942 4.740 -0.000 0.000 0.234 120 N C -2.799 172.676 175.510 -0.058 0.000 1.001 120 N CA -2.095 50.908 53.050 -0.078 0.000 0.926 120 N CB 0.810 39.262 38.487 -0.059 0.000 1.130 120 N HN -0.097 nan 8.380 nan 0.000 0.510 121 P HA 0.220 nan 4.420 nan 0.000 0.280 121 P C -0.786 176.542 177.300 0.048 0.000 1.386 121 P CA 0.005 63.109 63.100 0.008 0.000 0.899 121 P CB 0.551 32.262 31.700 0.019 0.000 1.098 122 E N 4.274 124.517 120.200 0.071 0.000 2.884 122 E HA 0.190 4.540 4.350 -0.000 0.000 0.221 122 E C -2.057 174.645 176.600 0.170 0.000 1.137 122 E CA -1.801 54.662 56.400 0.105 0.000 1.160 122 E CB 0.484 30.242 29.700 0.097 0.000 1.385 122 E HN 0.355 nan 8.360 nan 0.000 0.442 123 P HA -0.044 nan 4.420 nan 0.000 0.238 123 P C -0.712 176.657 177.300 0.116 0.000 1.649 123 P CA 0.274 63.534 63.100 0.266 0.000 0.960 123 P CB -0.270 31.559 31.700 0.215 0.000 1.911 124 A N 1.185 124.072 122.820 0.112 0.000 2.301 124 A HA 0.434 4.754 4.320 -0.000 0.000 0.298 124 A C -0.009 177.402 177.584 -0.288 0.000 1.185 124 A CA -0.440 51.544 52.037 -0.088 0.000 0.830 124 A CB 0.696 19.684 19.000 -0.021 0.000 1.112 124 A HN 0.136 nan 8.150 nan 0.000 0.508 125 V N 3.132 122.771 119.914 -0.457 0.000 2.481 125 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 125 V C -0.595 175.199 176.094 -0.501 0.000 1.042 125 V CA -0.048 62.017 62.300 -0.390 0.000 0.928 125 V CB 0.716 32.355 31.823 -0.306 0.000 0.986 125 V HN 0.836 nan 8.190 nan 0.000 0.462 126 Y N 1.592 121.960 120.300 0.114 0.000 2.686 126 Y HA 0.834 5.384 4.550 -0.000 0.000 0.330 126 Y C 0.258 176.226 175.900 0.113 0.000 1.082 126 Y CA -0.982 57.186 58.100 0.114 0.000 1.158 126 Y CB 1.907 40.432 38.460 0.108 0.000 1.333 126 Y HN 0.639 nan 8.280 nan 0.000 0.519 127 A N 1.504 124.495 122.820 0.286 0.000 2.402 127 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 127 A C -1.823 175.852 177.584 0.151 0.000 1.051 127 A CA -0.580 51.565 52.037 0.180 0.000 0.716 127 A CB 0.447 19.522 19.000 0.126 0.000 1.223 127 A HN 0.649 nan 8.150 nan 0.000 0.425 128 L N 2.003 123.302 121.223 0.126 0.000 2.346 128 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 128 L C 0.111 177.019 176.870 0.064 0.000 1.006 128 L CA -0.706 54.185 54.840 0.085 0.000 0.817 128 L CB 1.996 44.100 42.059 0.075 0.000 1.272 128 L HN 0.687 nan 8.230 nan 0.000 0.421 133 P HA -0.042 nan 4.420 nan 0.000 0.224 133 P C 0.408 177.706 177.300 -0.003 0.000 1.142 133 P CA 0.782 63.881 63.100 -0.001 0.000 0.778 133 P CB 0.167 31.866 31.700 -0.002 0.000 0.764 134 R N -0.421 120.075 120.500 -0.007 0.000 2.694 134 R HA 0.317 4.657 4.340 -0.000 0.000 0.334 134 R C 0.236 176.531 176.300 -0.007 0.000 1.143 134 R CA -0.000 56.095 56.100 -0.007 0.000 1.073 134 R CB 0.076 30.369 30.300 -0.011 0.000 1.366 134 R HN 0.234 nan 8.270 nan 0.000 0.577 135 S N -2.371 113.326 115.700 -0.004 0.000 2.655 135 S HA 0.114 4.584 4.470 -0.000 0.000 0.263 135 S C -1.352 173.249 174.600 0.002 0.000 1.091 135 S CA -1.115 57.083 58.200 -0.002 0.000 0.865 135 S CB 1.279 64.475 63.200 -0.006 0.000 1.146 135 S HN -0.030 nan 8.310 nan 0.000 0.482 136 Q N 0.483 120.285 119.800 0.004 0.000 2.171 136 Q HA 0.269 4.609 4.340 -0.000 0.000 0.217 136 Q C -0.641 175.366 176.000 0.012 0.000 0.995 136 Q CA 0.030 55.838 55.803 0.009 0.000 0.979 136 Q CB 0.559 29.302 28.738 0.009 0.000 1.152 136 Q HN 0.924 nan 8.270 nan 0.000 0.525 137 D N 0.639 121.049 120.400 0.017 0.000 5.309 137 D HA -0.197 4.443 4.640 -0.000 0.000 0.182 137 D C -1.122 175.193 176.300 0.025 0.000 1.247 137 D CA 0.831 54.846 54.000 0.025 0.000 0.736 137 D CB -0.691 40.125 40.800 0.027 0.000 1.212 137 D HN 0.321 nan 8.370 nan 0.000 0.637 138 S N 1.550 117.263 115.700 0.021 0.000 2.150 138 S HA 0.417 4.887 4.470 -0.000 0.000 0.171 138 S C -0.024 174.590 174.600 0.023 0.000 1.620 138 S CA -0.053 58.155 58.200 0.013 0.000 1.190 138 S CB 0.047 63.242 63.200 -0.008 0.000 1.102 138 S HN 0.482 nan 8.310 nan 0.000 0.464 139 T N 1.523 116.107 114.554 0.050 0.000 2.922 139 T HA 0.864 5.214 4.350 -0.000 0.000 0.281 139 T C -0.268 174.496 174.700 0.107 0.000 1.005 139 T CA -0.806 61.336 62.100 0.070 0.000 0.982 139 T CB 1.350 70.265 68.868 0.077 0.000 1.158 139 T HN 0.872 nan 8.240 nan 0.000 0.566 140 L N -1.953 119.345 121.223 0.126 0.000 2.724 140 L HA 0.676 5.016 4.340 -0.000 0.000 0.258 140 L C -1.782 175.189 176.870 0.169 0.000 0.967 140 L CA -1.292 53.657 54.840 0.182 0.000 0.891 140 L CB 1.065 43.242 42.059 0.197 0.000 1.456 140 L HN 0.838 nan 8.230 nan 0.000 0.416 141 C N 2.877 122.277 119.300 0.165 0.000 2.265 141 C HA 0.618 5.078 4.460 -0.000 0.000 0.332 141 C C 0.319 175.517 174.990 0.346 0.000 1.248 141 C CA -0.565 58.550 59.018 0.162 0.000 1.727 141 C CB 0.075 27.748 27.740 -0.112 0.000 2.348 141 C HN 0.653 nan 8.230 nan 0.000 0.519 142 L N 4.449 125.902 121.223 0.382 0.000 2.301 142 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 142 L C -0.523 176.627 176.870 0.468 0.000 1.022 142 L CA -0.136 54.957 54.840 0.423 0.000 0.854 142 L CB -0.109 42.148 42.059 0.331 0.000 1.226 142 L HN 0.558 nan 8.230 nan 0.000 0.429 143 F N 3.837 123.960 119.950 0.288 0.000 2.450 143 F HA 0.615 5.142 4.527 -0.000 0.000 0.339 143 F C 0.371 176.392 175.800 0.368 0.000 1.146 143 F CA 0.074 58.058 58.000 -0.028 0.000 1.267 143 F CB 1.172 39.773 39.000 -0.664 0.000 1.178 143 F HN 0.608 nan 8.300 nan 0.000 0.585 144 T N 3.065 118.230 114.554 1.018 0.000 2.786 144 T HA 0.170 4.520 4.350 -0.000 0.000 0.316 144 T C -1.687 173.363 174.700 0.583 0.000 1.503 144 T CA -1.000 61.510 62.100 0.683 0.000 1.019 144 T CB 1.480 70.611 68.868 0.438 0.000 1.415 144 T HN 0.531 nan 8.240 nan 0.000 0.496 145 D N 1.607 122.059 120.400 0.087 0.000 2.894 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 145 D C -0.248 176.111 176.300 0.099 0.000 1.245 145 D CA 1.122 55.105 54.000 -0.027 0.000 0.728 145 D CB -1.163 39.674 40.800 0.063 0.000 0.924 145 D HN 0.398 nan 8.370 nan 0.000 0.395 146 F N -1.429 118.490 119.950 -0.053 0.000 2.631 146 F HA 0.500 5.027 4.527 -0.000 0.000 0.350 146 F C 0.612 176.337 175.800 -0.125 0.000 1.080 146 F CA -1.792 56.160 58.000 -0.080 0.000 1.026 146 F CB 0.581 39.453 39.000 -0.214 0.000 1.347 146 F HN -0.274 nan 8.300 nan 0.000 0.501 147 D N 0.615 121.077 120.400 0.103 0.000 2.325 147 D HA 0.139 4.779 4.640 -0.000 0.000 0.251 147 D C 0.944 177.233 176.300 -0.018 0.000 1.196 147 D CA 0.361 54.357 54.000 -0.006 0.000 0.866 147 D CB 1.524 42.334 40.800 0.017 0.000 1.101 147 D HN 0.633 nan 8.370 nan 0.000 0.476 148 S N 2.652 118.295 115.700 -0.094 0.000 2.426 148 S HA -0.263 4.207 4.470 -0.000 0.000 0.259 148 S C 1.094 175.686 174.600 -0.013 0.000 1.096 148 S CA 1.294 59.450 58.200 -0.074 0.000 1.219 148 S CB -0.147 63.013 63.200 -0.067 0.000 1.124 148 S HN 0.596 nan 8.310 nan 0.000 0.436 149 Q N 2.281 122.080 119.800 -0.002 0.000 2.409 149 Q HA 0.377 4.717 4.340 -0.000 0.000 0.240 149 Q C -0.267 175.740 176.000 0.012 0.000 1.226 149 Q CA 0.181 55.990 55.803 0.009 0.000 0.895 149 Q CB -0.787 27.959 28.738 0.013 0.000 1.491 149 Q HN 0.671 nan 8.270 nan 0.000 0.509 150 I N -0.074 120.501 120.570 0.009 0.000 3.266 150 I HA 0.502 4.672 4.170 -0.000 0.000 0.317 150 I C -1.592 174.508 176.117 -0.028 0.000 1.352 150 I CA -1.164 60.131 61.300 -0.009 0.000 0.908 150 I CB 1.992 39.982 38.000 -0.016 0.000 1.302 150 I HN 0.360 nan 8.210 nan 0.000 0.507 151 N N 1.984 120.648 118.700 -0.059 0.000 2.571 151 N HA 0.343 5.082 4.740 -0.000 0.000 0.286 151 N C -0.882 174.575 175.510 -0.088 0.000 1.138 151 N CA -0.517 52.499 53.050 -0.056 0.000 0.859 151 N CB 2.335 40.812 38.487 -0.016 0.000 1.414 151 N HN 0.741 nan 8.380 nan 0.000 0.529 152 V N 0.483 120.307 119.914 -0.150 0.000 2.585 152 V HA 0.351 4.471 4.120 -0.000 0.000 0.296 152 V C -1.733 174.375 176.094 0.023 0.000 1.035 152 V CA -1.010 61.214 62.300 -0.126 0.000 1.084 152 V CB -0.237 31.456 31.823 -0.218 0.000 0.953 152 V HN 0.524 nan 8.190 nan 0.000 0.483 153 P HA 0.128 nan 4.420 nan 0.000 0.267 153 P C -0.280 177.084 177.300 0.107 0.000 1.201 153 P CA 0.037 63.199 63.100 0.102 0.000 0.775 153 P CB 0.480 32.258 31.700 0.131 0.000 0.854 154 K N 0.679 121.125 120.400 0.077 0.000 2.155 154 K HA 0.372 4.692 4.320 -0.000 0.000 0.237 154 K C 0.219 176.864 176.600 0.074 0.000 1.040 154 K CA -0.147 56.183 56.287 0.072 0.000 0.912 154 K CB 0.320 32.855 32.500 0.057 0.000 1.137 154 K HN 0.387 nan 8.250 nan 0.000 0.498 155 T N 1.907 116.507 114.554 0.076 0.000 2.797 155 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 155 T C 0.574 175.301 174.700 0.045 0.000 0.991 155 T CA -0.516 61.624 62.100 0.067 0.000 0.979 155 T CB 0.509 69.441 68.868 0.106 0.000 0.943 155 T HN 0.468 nan 8.240 nan 0.000 0.444 156 M N 0.334 119.952 119.600 0.030 0.000 2.410 156 M HA 0.523 5.003 4.480 -0.000 0.000 0.376 156 M C -0.618 175.685 176.300 0.005 0.000 1.051 156 M CA -0.382 54.928 55.300 0.017 0.000 0.949 156 M CB 0.090 32.703 32.600 0.022 0.000 1.577 156 M HN 0.159 nan 8.290 nan 0.000 0.560 157 E N 1.040 121.239 120.200 -0.001 0.000 2.114 157 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 157 E C -0.676 175.878 176.600 -0.077 0.000 0.896 157 E CA -0.339 56.048 56.400 -0.021 0.000 0.750 157 E CB 1.397 31.107 29.700 0.017 0.000 1.121 157 E HN 0.170 nan 8.360 nan 0.000 0.413 158 S N 1.836 117.481 115.700 -0.091 0.000 2.563 158 S HA 0.308 4.778 4.470 -0.000 0.000 0.284 158 S C 1.590 176.095 174.600 -0.158 0.000 1.331 158 S CA 0.539 58.663 58.200 -0.126 0.000 1.047 158 S CB 0.688 63.827 63.200 -0.102 0.000 0.859 158 S HN 0.935 nan 8.310 nan 0.000 0.514 159 G N 2.090 110.779 108.800 -0.186 0.000 2.353 159 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.258 159 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.258 159 G C 0.262 175.013 174.900 -0.247 0.000 1.013 159 G CA 0.579 45.575 45.100 -0.173 0.000 0.622 159 G HN 0.758 nan 8.290 nan 0.000 0.535 160 T N 1.972 116.382 114.554 -0.239 0.000 2.891 160 T HA 0.552 4.902 4.350 -0.000 0.000 0.315 160 T C -1.067 173.508 174.700 -0.208 0.000 1.054 160 T CA -0.223 61.735 62.100 -0.238 0.000 0.958 160 T CB 0.781 69.565 68.868 -0.140 0.000 1.008 160 T HN 0.269 nan 8.240 nan 0.000 0.521 161 F N 4.699 124.214 119.950 -0.725 0.000 2.458 161 F HA 0.669 5.196 4.527 0.000 0.000 0.336 161 F C -0.531 174.929 175.800 -0.567 0.000 1.114 161 F CA -2.649 54.907 58.000 -0.739 0.000 0.987 161 F CB 0.853 39.142 39.000 -1.185 0.000 1.130 161 F HN 0.387 nan 8.300 nan 0.000 0.458 162 I N 2.323 122.676 120.570 -0.361 0.000 2.433 162 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 162 I C 0.259 176.131 176.117 -0.409 0.000 1.001 162 I CA -0.624 60.546 61.300 -0.217 0.000 1.119 162 I CB 1.156 39.186 38.000 0.050 0.000 1.289 162 I HN 0.571 nan 8.210 nan 0.000 0.438 163 T N 0.623 115.066 114.554 -0.185 0.000 2.771 163 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 163 T C -0.120 174.547 174.700 -0.056 0.000 1.005 163 T CA -0.488 61.512 62.100 -0.167 0.000 0.944 163 T CB 0.467 69.349 68.868 0.023 0.000 1.147 163 T HN 0.568 nan 8.240 nan 0.000 0.534 164 D N 0.502 120.890 120.400 -0.020 0.000 2.193 164 D HA 0.531 5.171 4.640 -0.000 0.000 0.249 164 D C -0.037 176.299 176.300 0.060 0.000 1.034 164 D CA -0.255 53.755 54.000 0.018 0.000 0.902 164 D CB 1.083 41.892 40.800 0.015 0.000 1.182 164 D HN 0.908 nan 8.370 nan 0.000 0.436 165 A N 1.721 124.583 122.820 0.070 0.000 2.572 165 A HA 0.210 4.530 4.320 -0.000 0.000 0.256 165 A C 0.581 178.205 177.584 0.068 0.000 1.041 165 A CA 0.537 52.629 52.037 0.093 0.000 0.790 165 A CB -0.429 18.620 19.000 0.081 0.000 0.947 165 A HN 0.376 nan 8.150 nan 0.000 0.518 166 T N 4.260 118.854 114.554 0.066 0.000 3.155 166 T HA 0.436 4.786 4.350 -0.000 0.000 0.384 166 T C -0.049 174.682 174.700 0.053 0.000 1.351 166 T CA -0.510 61.634 62.100 0.073 0.000 1.198 166 T CB -0.534 68.383 68.868 0.082 0.000 1.106 166 T HN 0.524 nan 8.240 nan 0.000 0.564 167 V N 5.141 125.099 119.914 0.075 0.000 3.061 167 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 167 V C 0.368 176.502 176.094 0.066 0.000 1.118 167 V CA 0.077 62.380 62.300 0.005 0.000 1.231 167 V CB 0.862 32.703 31.823 0.030 0.000 0.956 167 V HN 0.800 nan 8.190 nan 0.000 0.499 168 L N 3.053 124.210 121.223 -0.110 0.000 2.469 168 L HA 0.746 5.086 4.340 -0.000 0.000 0.256 168 L C -1.289 175.471 176.870 -0.182 0.000 1.006 168 L CA -0.286 54.526 54.840 -0.047 0.000 0.832 168 L CB 2.483 44.526 42.059 -0.027 0.000 1.421 168 L HN 0.786 nan 8.230 nan 0.000 0.410 169 D N 2.062 122.414 120.400 -0.080 0.000 2.990 169 D HA 0.610 5.249 4.640 -0.000 0.000 0.227 169 D C -0.534 175.750 176.300 -0.027 0.000 1.249 169 D CA -0.368 53.566 54.000 -0.109 0.000 0.891 169 D CB 1.514 42.239 40.800 -0.126 0.000 1.647 169 D HN 0.570 nan 8.370 nan 0.000 0.530 170 M N 1.871 121.445 119.600 -0.043 0.000 2.252 170 M HA 0.316 4.796 4.480 -0.000 0.000 0.208 170 M C 1.447 177.741 176.300 -0.010 0.000 1.006 170 M CA -0.495 54.793 55.300 -0.020 0.000 1.596 170 M CB 0.386 32.968 32.600 -0.031 0.000 1.113 170 M HN 0.274 nan 8.290 nan 0.000 0.799 171 K N -0.323 120.071 120.400 -0.009 0.000 2.276 171 K HA 0.295 4.615 4.320 -0.000 0.000 0.198 171 K C -0.538 176.055 176.600 -0.011 0.000 1.052 171 K CA 0.434 56.719 56.287 -0.004 0.000 0.984 171 K CB 0.575 33.074 32.500 -0.001 0.000 0.836 171 K HN 0.613 nan 8.250 nan 0.000 0.490 172 A N 1.458 124.268 122.820 -0.018 0.000 2.335 172 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 172 A C -0.029 177.539 177.584 -0.027 0.000 1.118 172 A CA -0.300 51.725 52.037 -0.019 0.000 0.757 172 A CB 1.226 20.217 19.000 -0.016 0.000 1.188 172 A HN 0.405 nan 8.150 nan 0.000 0.460 173 M N 2.368 121.953 119.600 -0.025 0.000 7.319 173 M HA -0.216 4.264 4.480 -0.000 0.000 0.158 173 M C -0.482 175.795 176.300 -0.039 0.000 0.480 173 M CA 2.955 58.238 55.300 -0.029 0.000 1.311 173 M CB -1.509 31.071 32.600 -0.033 0.000 0.421 173 M HN 0.717 nan 8.290 nan 0.000 0.264 174 D N -2.086 118.278 120.400 -0.059 0.000 2.425 174 D HA 0.547 5.187 4.640 -0.000 0.000 0.104 174 D C -0.013 176.218 176.300 -0.114 0.000 1.395 174 D CA 1.295 55.242 54.000 -0.087 0.000 1.447 174 D CB 0.569 41.310 40.800 -0.098 0.000 2.239 174 D HN 0.721 nan 8.370 nan 0.000 0.193 175 S N -0.917 114.704 115.700 -0.131 0.000 2.931 175 S HA -0.136 4.334 4.470 -0.000 0.000 0.271 175 S C -0.121 174.355 174.600 -0.207 0.000 1.309 175 S CA 0.162 58.278 58.200 -0.140 0.000 1.181 175 S CB -1.317 61.820 63.200 -0.106 0.000 1.435 175 S HN 0.182 nan 8.310 nan 0.000 0.670 176 K N 3.421 123.665 120.400 -0.260 0.000 2.253 176 K HA 0.214 4.534 4.320 -0.000 0.000 0.273 176 K C 0.361 176.755 176.600 -0.344 0.000 1.118 176 K CA 0.664 56.728 56.287 -0.372 0.000 1.100 176 K CB -0.588 31.681 32.500 -0.385 0.000 0.932 176 K HN 0.756 nan 8.250 nan 0.000 0.433 177 S N 1.813 117.314 115.700 -0.331 0.000 2.538 177 S HA 0.501 4.971 4.470 -0.000 0.000 0.288 177 S C -0.320 174.038 174.600 -0.404 0.000 1.108 177 S CA -1.182 56.815 58.200 -0.338 0.000 0.971 177 S CB 1.386 64.449 63.200 -0.228 0.000 1.041 177 S HN 0.369 nan 8.310 nan 0.000 0.483 178 N N 0.639 118.942 118.700 -0.662 0.000 2.413 178 N HA 0.824 5.564 4.740 -0.000 0.000 0.266 178 N C 0.013 175.002 175.510 -0.869 0.000 1.238 178 N CA -0.351 52.214 53.050 -0.808 0.000 0.972 178 N CB 0.773 38.539 38.487 -1.201 0.000 1.210 178 N HN 1.089 nan 8.380 nan 0.000 0.547 179 G N -1.971 106.637 108.800 -0.320 0.000 2.658 179 G HA2 0.590 4.550 3.960 -0.000 0.000 0.301 179 G HA3 0.590 4.550 3.960 -0.000 0.000 0.301 179 G C -1.968 173.164 174.900 0.387 0.000 1.481 179 G CA -0.552 44.711 45.100 0.273 0.000 0.931 179 G HN 0.642 nan 8.290 nan 0.000 0.573 180 A N 2.234 125.326 122.820 0.453 0.000 2.353 180 A HA 0.806 5.126 4.320 -0.000 0.000 0.299 180 A C -0.241 177.592 177.584 0.415 0.000 1.089 180 A CA -0.553 51.673 52.037 0.314 0.000 0.736 180 A CB 0.843 19.952 19.000 0.181 0.000 1.195 180 A HN 0.752 nan 8.150 nan 0.000 0.447 181 I N 1.563 122.333 120.570 0.334 0.000 2.612 181 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 181 I C 0.681 177.016 176.117 0.363 0.000 1.011 181 I CA 0.073 61.593 61.300 0.367 0.000 1.326 181 I CB 1.769 39.956 38.000 0.312 0.000 1.427 181 I HN 0.784 nan 8.210 nan 0.000 0.537 182 A N 5.120 128.154 122.820 0.357 0.000 2.572 182 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 182 A C -2.059 175.723 177.584 0.329 0.000 1.072 182 A CA -0.406 51.735 52.037 0.172 0.000 0.691 182 A CB 1.440 20.350 19.000 -0.150 0.000 1.291 182 A HN 0.835 nan 8.150 nan 0.000 0.404 183 W N 0.646 121.967 121.300 0.036 0.000 3.645 183 W HA 0.649 5.308 4.660 -0.000 0.000 0.285 183 W C -0.873 175.669 176.519 0.037 0.000 1.266 183 W CA 0.018 57.386 57.345 0.038 0.000 1.212 183 W CB 0.428 29.924 29.460 0.060 0.000 1.306 183 W HN 1.382 nan 8.180 nan 0.000 0.552 184 S N 1.526 117.295 115.700 0.115 0.000 2.595 184 S HA 0.477 4.947 4.470 -0.000 0.000 0.281 184 S C -0.305 174.318 174.600 0.039 0.000 1.117 184 S CA -0.457 57.719 58.200 -0.040 0.000 0.873 184 S CB 1.713 64.810 63.200 -0.172 0.000 1.108 184 S HN 0.865 nan 8.310 nan 0.000 0.477 185 N N -0.027 118.654 118.700 -0.032 0.000 2.270 185 N HA 0.115 4.855 4.740 -0.000 0.000 0.198 185 N C -0.056 175.386 175.510 -0.112 0.000 1.117 185 N CA -0.155 52.884 53.050 -0.019 0.000 0.845 185 N CB -0.161 38.325 38.487 -0.002 0.000 0.980 185 N HN 0.601 nan 8.380 nan 0.000 0.486 186 Q N 2.141 121.790 119.800 -0.252 0.000 2.349 186 Q HA 0.239 4.579 4.340 -0.000 0.000 0.254 186 Q C 0.321 176.153 176.000 -0.281 0.000 0.980 186 Q CA -0.172 55.389 55.803 -0.404 0.000 0.924 186 Q CB 0.240 28.437 28.738 -0.901 0.000 1.209 186 Q HN 0.424 nan 8.270 nan 0.000 0.445 187 T N 0.636 115.126 114.554 -0.106 0.000 3.096 187 T HA -0.308 4.042 4.350 -0.000 0.000 0.439 187 T C 0.406 175.157 174.700 0.085 0.000 0.872 187 T CA 0.829 62.940 62.100 0.019 0.000 1.138 187 T CB -1.302 67.613 68.868 0.078 0.000 1.009 187 T HN 0.740 nan 8.240 nan 0.000 0.504 188 S N 0.819 116.599 115.700 0.134 0.000 2.485 188 S HA 0.489 4.959 4.470 -0.000 0.000 0.312 188 S C -0.893 173.863 174.600 0.259 0.000 1.102 188 S CA -0.924 57.361 58.200 0.143 0.000 1.066 188 S CB -1.266 61.987 63.200 0.088 0.000 1.102 188 S HN 0.461 nan 8.310 nan 0.000 0.519 189 F N 3.321 123.262 119.950 -0.015 0.000 2.397 189 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 189 F C 0.975 176.750 175.800 -0.041 0.000 1.090 189 F CA -1.074 56.907 58.000 -0.033 0.000 1.065 189 F CB 1.809 40.783 39.000 -0.044 0.000 1.184 189 F HN 0.486 nan 8.300 nan 0.000 0.499 190 T N 0.034 114.557 114.554 -0.052 0.000 2.799 190 T HA 0.246 4.596 4.350 -0.000 0.000 0.286 190 T C 1.116 175.762 174.700 -0.090 0.000 0.973 190 T CA -0.803 61.264 62.100 -0.056 0.000 1.035 190 T CB 0.794 69.607 68.868 -0.092 0.000 0.932 190 T HN 0.719 nan 8.240 nan 0.000 0.469 191 C N 1.659 120.917 119.300 -0.069 0.000 2.401 191 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 191 C C 2.930 177.839 174.990 -0.135 0.000 1.233 191 C CA 0.527 59.457 59.018 -0.148 0.000 1.753 191 C CB -1.114 26.595 27.740 -0.051 0.000 2.029 191 C HN 0.955 nan 8.230 nan 0.000 0.478 192 Q N 0.787 120.534 119.800 -0.088 0.000 2.197 192 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 192 Q C 1.768 177.704 176.000 -0.108 0.000 0.993 192 Q CA 2.523 58.272 55.803 -0.091 0.000 0.883 192 Q CB -0.443 28.239 28.738 -0.093 0.000 0.916 192 Q HN 0.763 nan 8.270 nan 0.000 0.418 193 D N -0.205 120.103 120.400 -0.154 0.000 2.154 193 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 193 D C 2.023 178.221 176.300 -0.169 0.000 0.977 193 D CA 1.063 54.943 54.000 -0.201 0.000 0.869 193 D CB -0.549 40.035 40.800 -0.360 0.000 1.022 193 D HN 0.291 nan 8.370 nan 0.000 0.461 194 I N -0.533 119.918 120.570 -0.198 0.000 2.181 194 I HA -0.266 3.904 4.170 -0.000 0.000 0.247 194 I C 0.304 176.343 176.117 -0.130 0.000 1.081 194 I CA 1.083 62.271 61.300 -0.187 0.000 1.340 194 I CB -0.148 37.672 38.000 -0.300 0.000 1.036 194 I HN -0.114 nan 8.210 nan 0.000 0.417 195 F N 2.615 122.517 119.950 -0.079 0.000 2.626 195 F HA 0.182 4.709 4.527 -0.000 0.000 0.353 195 F C 1.447 177.185 175.800 -0.104 0.000 1.230 195 F CA -0.419 57.519 58.000 -0.103 0.000 1.298 195 F CB -0.698 38.149 39.000 -0.254 0.000 1.670 195 F HN 0.059 nan 8.300 nan 0.000 0.633 196 K N 1.583 122.042 120.400 0.098 0.000 1.980 196 K HA -0.181 4.139 4.320 -0.000 0.000 0.223 196 K C 0.219 176.832 176.600 0.022 0.000 1.052 196 K CA 1.705 58.010 56.287 0.029 0.000 0.974 196 K CB -0.015 32.498 32.500 0.022 0.000 0.734 196 K HN 0.381 nan 8.250 nan 0.000 0.447 197 E N 2.053 122.277 120.200 0.040 0.000 1.932 197 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 197 E C -0.371 176.248 176.600 0.032 0.000 1.099 197 E CA -0.112 56.302 56.400 0.023 0.000 0.970 197 E CB 0.827 30.541 29.700 0.024 0.000 1.143 197 E HN 0.448 nan 8.360 nan 0.000 0.441 204 A N 0.282 123.019 122.820 -0.138 0.000 1.804 204 A HA -0.150 4.170 4.320 -0.000 0.000 0.242 204 A C -0.160 177.266 177.584 -0.263 0.000 1.229 204 A CA 1.032 52.956 52.037 -0.188 0.000 0.751 204 A CB -1.694 17.258 19.000 -0.081 0.000 1.169 204 A HN 0.436 nan 8.150 nan 0.000 0.290 205 T N 2.566 116.940 114.554 -0.299 0.000 2.749 205 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 205 T C -0.299 174.205 174.700 -0.327 0.000 0.936 205 T CA 0.379 62.311 62.100 -0.279 0.000 1.060 205 T CB 0.155 68.903 68.868 -0.199 0.000 0.904 205 T HN 0.339 nan 8.240 nan 0.000 0.500 206 Y N 5.165 125.342 120.300 -0.206 0.000 2.331 206 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 206 Y C -1.455 174.420 175.900 -0.042 0.000 0.976 206 Y CA -2.132 55.911 58.100 -0.096 0.000 1.137 206 Y CB 1.107 39.535 38.460 -0.055 0.000 1.172 206 Y HN 0.512 nan 8.280 nan 0.000 0.478 207 P HA 0.099 nan 4.420 nan 0.000 0.282 207 P C -0.434 176.931 177.300 0.108 0.000 1.287 207 P CA -0.657 62.491 63.100 0.081 0.000 0.792 207 P CB 1.156 32.877 31.700 0.035 0.000 1.163 208 S N -0.179 115.569 115.700 0.080 0.000 3.869 208 S HA 0.257 4.727 4.470 -0.000 0.000 0.241 208 S C -0.223 174.412 174.600 0.060 0.000 1.363 208 S CA -0.325 57.920 58.200 0.075 0.000 0.894 208 S CB -1.769 61.469 63.200 0.063 0.000 1.519 208 S HN 0.313 nan 8.310 nan 0.000 0.470 209 S N 3.010 118.750 115.700 0.067 0.000 2.128 209 S HA 0.118 4.588 4.470 -0.000 0.000 0.157 209 S C -0.602 174.029 174.600 0.052 0.000 1.650 209 S CA -0.754 57.478 58.200 0.053 0.000 1.269 209 S CB 0.447 63.678 63.200 0.052 0.000 1.227 209 S HN 0.711 nan 8.310 nan 0.000 0.405 210 D N 3.661 124.087 120.400 0.044 0.000 2.668 210 D HA -0.040 4.600 4.640 -0.000 0.000 0.285 210 D C 0.743 177.061 176.300 0.029 0.000 1.492 210 D CA 0.252 54.273 54.000 0.035 0.000 1.237 210 D CB -0.256 40.560 40.800 0.027 0.000 1.153 210 D HN 0.366 nan 8.370 nan 0.000 0.571 211 V N 2.831 122.764 119.914 0.032 0.000 2.963 211 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 211 V C -0.861 175.243 176.094 0.018 0.000 1.077 211 V CA -0.908 61.408 62.300 0.027 0.000 1.124 211 V CB 0.751 32.593 31.823 0.032 0.000 0.987 211 V HN 0.360 nan 8.190 nan 0.000 0.487 212 P HA 0.137 nan 4.420 nan 0.000 0.218 212 P C 0.358 177.662 177.300 0.008 0.000 1.152 212 P CA 0.551 63.657 63.100 0.010 0.000 0.826 212 P CB 0.161 31.867 31.700 0.010 0.000 0.790 213 C N 0.000 119.306 119.300 0.009 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.022 59.018 0.006 0.000 1.963 213 C CB 0.000 27.743 27.740 0.006 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568