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 1rzj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 1.034 121.612 120.570 0.014 0.000 2.872 2 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 2 I C 0.170 176.293 176.117 0.011 0.000 1.197 2 I CA 0.607 61.916 61.300 0.014 0.000 1.390 2 I CB 0.214 38.222 38.000 0.013 0.000 1.400 2 I HN -0.090 nan 8.210 nan 0.000 0.544 3 V N 8.048 127.972 119.914 0.017 0.000 2.417 3 V HA 0.397 4.516 4.120 -0.000 0.000 0.291 3 V C 0.326 176.436 176.094 0.026 0.000 1.024 3 V CA -0.766 61.548 62.300 0.024 0.000 0.861 3 V CB 1.631 33.472 31.823 0.031 0.000 0.985 3 V HN 0.547 nan 8.190 nan 0.000 0.436 4 M N 3.362 122.977 119.600 0.025 0.000 2.367 4 M HA 0.565 5.045 4.480 -0.000 0.000 0.339 4 M C -0.174 176.161 176.300 0.057 0.000 1.177 4 M CA -0.155 55.158 55.300 0.022 0.000 1.068 4 M CB 1.319 33.910 32.600 -0.015 0.000 1.602 4 M HN 0.572 nan 8.290 nan 0.000 0.457 5 T N 2.404 116.998 114.554 0.067 0.000 3.011 5 T HA 0.379 4.728 4.350 -0.000 0.000 0.303 5 T C -0.590 174.175 174.700 0.108 0.000 0.997 5 T CA -0.725 61.428 62.100 0.087 0.000 1.007 5 T CB 1.577 70.492 68.868 0.078 0.000 1.017 5 T HN 0.500 nan 8.240 nan 0.000 0.443 6 Q N 1.835 121.710 119.800 0.125 0.000 2.296 6 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 6 Q C 0.822 176.902 176.000 0.133 0.000 0.942 6 Q CA -0.525 55.373 55.803 0.158 0.000 0.939 6 Q CB 1.433 30.282 28.738 0.184 0.000 1.198 6 Q HN 0.616 nan 8.270 nan 0.000 0.429 7 S N 3.292 119.074 115.700 0.136 0.000 2.426 7 S HA -0.068 4.402 4.470 -0.000 0.000 0.220 7 S C -1.412 173.242 174.600 0.090 0.000 1.040 7 S CA 0.996 59.259 58.200 0.104 0.000 1.094 7 S CB -0.866 62.394 63.200 0.100 0.000 1.072 7 S HN 0.669 nan 8.310 nan 0.000 0.415 8 P HA 0.332 nan 4.420 nan 0.000 0.282 8 P C -0.132 177.218 177.300 0.083 0.000 1.274 8 P CA 0.109 63.255 63.100 0.077 0.000 0.770 8 P CB 1.443 33.186 31.700 0.071 0.000 0.867 9 A N 3.994 126.857 122.820 0.071 0.000 1.969 9 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 9 A C 0.877 178.503 177.584 0.070 0.000 1.169 9 A CA 1.310 53.387 52.037 0.067 0.000 0.635 9 A CB -0.443 18.590 19.000 0.055 0.000 0.810 9 A HN 0.579 nan 8.150 nan 0.000 0.445 10 T N -0.450 114.148 114.554 0.073 0.000 2.991 10 T HA 0.499 4.849 4.350 -0.000 0.000 0.303 10 T C -1.541 173.216 174.700 0.096 0.000 1.015 10 T CA -0.342 61.811 62.100 0.088 0.000 1.007 10 T CB 1.558 70.471 68.868 0.074 0.000 1.034 10 T HN 0.104 nan 8.240 nan 0.000 0.446 11 L N 3.260 124.554 121.223 0.118 0.000 2.298 11 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 11 L C -0.304 176.661 176.870 0.157 0.000 1.013 11 L CA -0.130 54.776 54.840 0.110 0.000 0.824 11 L CB 1.438 43.544 42.059 0.077 0.000 1.221 11 L HN 0.592 nan 8.230 nan 0.000 0.418 12 S N 4.517 120.309 115.700 0.153 0.000 2.404 12 S HA 0.606 5.076 4.470 -0.000 0.000 0.309 12 S C -0.415 174.288 174.600 0.173 0.000 1.076 12 S CA -0.601 57.718 58.200 0.199 0.000 1.095 12 S CB 0.700 64.026 63.200 0.210 0.000 0.972 12 S HN 0.514 nan 8.310 nan 0.000 0.484 13 V N 1.215 121.263 119.914 0.223 0.000 2.628 13 V HA 0.711 4.830 4.120 -0.000 0.000 0.306 13 V C 0.232 176.451 176.094 0.209 0.000 1.045 13 V CA -0.833 61.578 62.300 0.185 0.000 0.905 13 V CB 1.751 33.663 31.823 0.149 0.000 0.997 13 V HN 0.579 nan 8.190 nan 0.000 0.436 14 S N 4.688 120.459 115.700 0.119 0.000 2.564 14 S HA 0.495 4.965 4.470 -0.000 0.000 0.278 14 S C -2.254 172.431 174.600 0.142 0.000 1.333 14 S CA -0.759 57.493 58.200 0.086 0.000 1.048 14 S CB 0.582 63.803 63.200 0.036 0.000 0.900 14 S HN 0.848 nan 8.310 nan 0.000 0.505 15 P HA 0.181 nan 4.420 nan 0.000 0.266 15 P C 0.870 178.223 177.300 0.088 0.000 1.193 15 P CA 0.940 64.157 63.100 0.195 0.000 0.770 15 P CB 0.232 31.998 31.700 0.110 0.000 0.836 16 G N 0.667 109.503 108.800 0.060 0.000 2.245 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 16 G C 0.169 175.053 174.900 -0.026 0.000 0.985 16 G CA 0.029 45.130 45.100 0.002 0.000 0.625 16 G HN 0.588 nan 8.290 nan 0.000 0.536 17 E N -0.108 120.082 120.200 -0.017 0.000 2.302 17 E HA 0.548 4.898 4.350 -0.000 0.000 0.255 17 E C 0.533 177.085 176.600 -0.080 0.000 1.099 17 E CA -0.960 55.418 56.400 -0.037 0.000 0.929 17 E CB 1.221 30.914 29.700 -0.012 0.000 1.203 17 E HN 0.367 nan 8.360 nan 0.000 0.459 18 R N -0.271 120.178 120.500 -0.085 0.000 2.543 18 R HA 0.561 4.901 4.340 -0.000 0.000 0.268 18 R C -1.348 174.880 176.300 -0.120 0.000 1.067 18 R CA -0.190 55.836 56.100 -0.124 0.000 1.142 18 R CB 0.954 31.188 30.300 -0.110 0.000 1.110 18 R HN 0.519 nan 8.270 nan 0.000 0.549 19 A N 1.559 124.280 122.820 -0.165 0.000 2.488 19 A HA 0.458 4.778 4.320 -0.000 0.000 0.298 19 A C -1.345 176.130 177.584 -0.182 0.000 1.044 19 A CA -0.632 51.312 52.037 -0.154 0.000 0.693 19 A CB 2.171 21.060 19.000 -0.185 0.000 1.272 19 A HN 0.655 nan 8.150 nan 0.000 0.402 20 T N 3.188 117.662 114.554 -0.134 0.000 2.809 20 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 20 T C -0.488 174.145 174.700 -0.113 0.000 0.992 20 T CA -0.178 61.840 62.100 -0.137 0.000 0.957 20 T CB 0.418 69.236 68.868 -0.083 0.000 0.942 20 T HN 0.473 nan 8.240 nan 0.000 0.439 21 L N 2.537 123.653 121.223 -0.178 0.000 2.295 21 L HA 0.643 4.982 4.340 -0.000 0.000 0.285 21 L C 0.542 177.463 176.870 0.086 0.000 1.035 21 L CA -0.773 54.016 54.840 -0.085 0.000 0.806 21 L CB 1.658 43.586 42.059 -0.219 0.000 1.214 21 L HN 0.532 nan 8.230 nan 0.000 0.426 22 S N 2.081 117.903 115.700 0.202 0.000 2.509 22 S HA 0.600 5.070 4.470 -0.000 0.000 0.297 22 S C -0.894 173.929 174.600 0.371 0.000 1.118 22 S CA -0.487 57.877 58.200 0.273 0.000 1.074 22 S CB 1.384 64.681 63.200 0.162 0.000 1.038 22 S HN 0.759 nan 8.310 nan 0.000 0.498 23 c N 5.861 124.689 118.600 0.381 0.000 2.716 23 c HA 0.840 5.410 4.570 -0.000 0.000 0.366 23 c C -0.790 173.454 174.090 0.257 0.000 1.073 23 c CA -0.611 55.870 56.329 0.253 0.000 1.260 23 c CB 0.338 42.883 42.510 0.058 0.000 1.755 23 c HN 1.167 nan 8.230 nan 0.000 0.475 24 R N 4.758 125.364 120.500 0.177 0.000 2.919 24 R HA 0.978 5.318 4.340 -0.000 0.000 0.260 24 R C -0.830 175.550 176.300 0.133 0.000 1.067 24 R CA -0.062 56.145 56.100 0.179 0.000 1.003 24 R CB 1.189 31.562 30.300 0.121 0.000 1.192 24 R HN 1.146 nan 8.270 nan 0.000 0.488 25 A N 0.094 122.993 122.820 0.132 0.000 2.413 25 A HA 0.476 4.796 4.320 -0.000 0.000 0.307 25 A C 0.194 177.817 177.584 0.065 0.000 1.087 25 A CA -0.376 51.712 52.037 0.084 0.000 0.750 25 A CB 1.695 20.752 19.000 0.096 0.000 1.296 25 A HN 0.991 nan 8.150 nan 0.000 0.423 26 S N -0.162 115.565 115.700 0.046 0.000 2.562 26 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 26 S C 0.372 174.993 174.600 0.035 0.000 0.975 26 S CA 0.898 59.121 58.200 0.038 0.000 0.918 26 S CB -0.145 63.074 63.200 0.032 0.000 0.772 26 S HN 0.819 nan 8.310 nan 0.000 0.531 27 E N 0.295 120.518 120.200 0.039 0.000 2.412 27 E HA 0.428 4.777 4.350 -0.000 0.000 0.279 27 E C -1.230 175.398 176.600 0.046 0.000 0.984 27 E CA -0.596 55.825 56.400 0.036 0.000 0.788 27 E CB 1.785 31.503 29.700 0.029 0.000 1.277 27 E HN 0.074 nan 8.360 nan 0.000 0.455 28 S N 0.909 116.634 115.700 0.041 0.000 2.560 28 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 28 S C 0.161 174.791 174.600 0.050 0.000 1.327 28 S CA -0.025 58.205 58.200 0.049 0.000 1.055 28 S CB 0.638 63.856 63.200 0.031 0.000 0.868 28 S HN 0.354 nan 8.310 nan 0.000 0.506 29 V N 3.570 123.531 119.914 0.078 0.000 3.276 29 V HA 0.203 4.323 4.120 -0.000 0.000 0.319 29 V C 0.775 176.892 176.094 0.038 0.000 1.476 29 V CA 0.423 62.743 62.300 0.033 0.000 1.097 29 V CB -0.876 30.939 31.823 -0.012 0.000 0.988 29 V HN 1.082 nan 8.190 nan 0.000 0.473 30 S N 1.371 117.114 115.700 0.071 0.000 4.054 30 S HA -0.295 4.175 4.470 -0.000 0.000 0.618 30 S C 1.172 175.853 174.600 0.136 0.000 2.026 30 S CA 1.658 59.893 58.200 0.059 0.000 4.205 30 S CB -1.170 62.039 63.200 0.016 0.000 0.233 30 S HN 0.583 nan 8.310 nan 0.000 0.612 31 S N 1.607 117.351 115.700 0.074 0.000 2.663 31 S HA 0.226 4.696 4.470 -0.000 0.000 0.243 31 S C -0.770 173.788 174.600 -0.069 0.000 1.009 31 S CA -0.290 57.981 58.200 0.120 0.000 0.988 31 S CB 0.159 63.420 63.200 0.102 0.000 0.896 31 S HN 0.491 nan 8.310 nan 0.000 0.502 32 D N 2.830 123.049 120.400 -0.301 0.000 2.608 32 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 32 D C -0.560 175.065 176.300 -1.124 0.000 1.123 32 D CA 0.189 53.633 54.000 -0.926 0.000 1.030 32 D CB 0.289 40.481 40.800 -1.014 0.000 1.093 32 D HN 0.203 nan 8.370 nan 0.000 0.497 33 L N 1.225 122.041 121.223 -0.679 0.000 2.438 33 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 33 L C -1.303 175.425 176.870 -0.237 0.000 0.972 33 L CA -0.533 53.921 54.840 -0.644 0.000 0.831 33 L CB 1.829 43.149 42.059 -1.231 0.000 1.273 33 L HN 0.110 nan 8.230 nan 0.000 0.405 34 A N 4.062 126.806 122.820 -0.127 0.000 2.386 34 A HA 0.851 5.171 4.320 -0.000 0.000 0.308 34 A C -2.066 175.397 177.584 -0.202 0.000 1.128 34 A CA -0.519 51.521 52.037 0.004 0.000 0.789 34 A CB 1.201 20.302 19.000 0.168 0.000 1.325 34 A HN 0.735 nan 8.150 nan 0.000 0.437 35 W N -0.610 120.612 121.300 -0.130 0.000 2.761 35 W HA 0.685 5.345 4.660 -0.000 0.000 0.340 35 W C -1.270 175.090 176.519 -0.266 0.000 1.072 35 W CA 0.059 57.401 57.345 -0.005 0.000 1.215 35 W CB 1.684 31.180 29.460 0.059 0.000 1.420 35 W HN 0.613 nan 8.180 nan 0.000 0.519 36 Y N 0.955 121.550 120.300 0.492 0.000 2.512 36 Y HA 0.371 4.921 4.550 -0.000 0.000 0.348 36 Y C -0.192 175.831 175.900 0.205 0.000 0.990 36 Y CA -1.333 56.951 58.100 0.306 0.000 1.033 36 Y CB 2.329 40.949 38.460 0.267 0.000 1.259 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.687 122.565 119.800 0.130 0.000 2.337 37 Q HA 0.457 4.797 4.340 -0.000 0.000 0.266 37 Q C -1.630 174.298 176.000 -0.120 0.000 1.023 37 Q CA -0.865 54.765 55.803 -0.287 0.000 0.829 37 Q CB 2.172 30.711 28.738 -0.332 0.000 1.306 37 Q HN 0.812 nan 8.270 nan 0.000 0.449 38 Q N 3.159 122.852 119.800 -0.178 0.000 2.275 38 Q HA 0.358 4.697 4.340 -0.000 0.000 0.266 38 Q C -1.596 174.378 176.000 -0.043 0.000 1.002 38 Q CA -0.704 55.079 55.803 -0.033 0.000 0.761 38 Q CB 1.576 30.371 28.738 0.095 0.000 1.255 38 Q HN 0.426 nan 8.270 nan 0.000 0.446 39 K N 3.385 123.775 120.400 -0.016 0.000 2.098 39 K HA 0.468 4.787 4.320 -0.000 0.000 0.257 39 K C -2.550 174.064 176.600 0.024 0.000 0.999 39 K CA -1.808 54.486 56.287 0.011 0.000 0.924 39 K CB 0.725 33.237 32.500 0.021 0.000 1.028 39 K HN 0.394 nan 8.250 nan 0.000 0.466 40 P HA 0.053 nan 4.420 nan 0.000 0.265 40 P C 0.009 177.323 177.300 0.023 0.000 1.193 40 P CA 0.704 63.825 63.100 0.035 0.000 0.765 40 P CB 0.579 32.305 31.700 0.044 0.000 0.823 41 G N 1.486 110.296 108.800 0.017 0.000 2.179 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 41 G C -0.103 174.799 174.900 0.004 0.000 1.010 41 G CA -0.102 45.003 45.100 0.008 0.000 0.736 41 G HN 0.595 nan 8.290 nan 0.000 0.513 42 Q N -0.976 118.826 119.800 0.003 0.000 2.484 42 Q HA 0.740 5.080 4.340 -0.000 0.000 0.285 42 Q C 0.160 176.155 176.000 -0.009 0.000 1.097 42 Q CA -0.508 55.295 55.803 -0.000 0.000 0.802 42 Q CB 2.009 30.751 28.738 0.006 0.000 1.444 42 Q HN 0.726 nan 8.270 nan 0.000 0.429 43 A N 1.651 124.464 122.820 -0.010 0.000 2.386 43 A HA 0.500 4.819 4.320 -0.000 0.000 0.248 43 A C -2.227 175.354 177.584 -0.005 0.000 1.082 43 A CA -0.885 51.139 52.037 -0.020 0.000 0.789 43 A CB -0.416 18.576 19.000 -0.013 0.000 1.025 43 A HN 0.371 nan 8.150 nan 0.000 0.490 44 P HA 0.253 nan 4.420 nan 0.000 0.270 44 P C -0.433 176.937 177.300 0.117 0.000 1.223 44 P CA -0.143 62.983 63.100 0.045 0.000 0.785 44 P CB 0.436 32.119 31.700 -0.029 0.000 0.923 45 R N 2.575 123.171 120.500 0.161 0.000 2.480 45 R HA 0.384 4.723 4.340 -0.000 0.000 0.306 45 R C -1.030 175.373 176.300 0.171 0.000 0.958 45 R CA -0.771 55.406 56.100 0.128 0.000 0.861 45 R CB 0.723 31.040 30.300 0.028 0.000 1.171 45 R HN 0.451 nan 8.270 nan 0.000 0.445 46 L N 7.088 128.385 121.223 0.123 0.000 2.360 46 L HA 0.139 4.479 4.340 -0.000 0.000 0.276 46 L C 0.015 176.833 176.870 -0.087 0.000 1.121 46 L CA 0.377 55.156 54.840 -0.103 0.000 0.845 46 L CB 1.011 43.052 42.059 -0.031 0.000 1.143 46 L HN 0.919 nan 8.230 nan 0.000 0.452 47 L N 5.665 126.813 121.223 -0.125 0.000 2.347 47 L HA 0.267 4.607 4.340 -0.000 0.000 0.196 47 L C 0.204 177.066 176.870 -0.013 0.000 1.072 47 L CA 0.319 55.105 54.840 -0.090 0.000 0.817 47 L CB 0.333 42.321 42.059 -0.118 0.000 1.029 47 L HN 0.475 nan 8.230 nan 0.000 0.478 48 I N -0.799 119.800 120.570 0.048 0.000 2.730 48 I HA 0.337 4.507 4.170 -0.000 0.000 0.298 48 I C -1.121 175.081 176.117 0.142 0.000 1.089 48 I CA -0.654 60.689 61.300 0.071 0.000 1.041 48 I CB 1.949 40.063 38.000 0.190 0.000 1.235 48 I HN 0.033 nan 8.210 nan 0.000 0.423 49 Y N -0.001 120.349 120.300 0.084 0.000 2.644 49 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 49 Y C 0.719 176.711 175.900 0.154 0.000 1.119 49 Y CA -1.134 57.037 58.100 0.118 0.000 1.060 49 Y CB 1.062 39.559 38.460 0.062 0.000 1.294 49 Y HN 0.779 nan 8.280 nan 0.000 0.472 50 G N 0.458 109.503 108.800 0.409 0.000 2.258 50 G HA2 0.026 3.986 3.960 -0.000 0.000 0.274 50 G HA3 0.026 3.986 3.960 -0.000 0.000 0.274 50 G C 1.039 176.004 174.900 0.109 0.000 1.021 50 G CA 1.646 46.882 45.100 0.227 0.000 0.798 50 G HN 2.357 nan 8.290 nan 0.000 0.507 51 A N -2.585 120.312 122.820 0.127 0.000 3.925 51 A HA -0.163 4.157 4.320 -0.000 0.000 0.247 51 A C 2.278 179.984 177.584 0.203 0.000 0.630 51 A CA 3.346 55.518 52.037 0.226 0.000 1.174 51 A CB -1.788 17.421 19.000 0.349 0.000 1.222 51 A HN 2.455 nan 8.150 nan 0.000 0.676 52 S N -2.247 113.493 115.700 0.067 0.000 2.817 52 S HA 0.374 4.844 4.470 -0.000 0.000 0.262 52 S C 0.428 174.975 174.600 -0.089 0.000 1.051 52 S CA 1.095 59.305 58.200 0.017 0.000 1.185 52 S CB -0.394 62.822 63.200 0.026 0.000 1.152 52 S HN 1.994 nan 8.310 nan 0.000 0.653 53 T N 1.065 115.472 114.554 -0.245 0.000 2.780 53 T HA 0.501 4.850 4.350 -0.000 0.000 0.294 53 T C -0.231 174.221 174.700 -0.413 0.000 0.949 53 T CA -0.573 61.296 62.100 -0.385 0.000 1.074 53 T CB 1.098 69.567 68.868 -0.666 0.000 0.910 53 T HN 0.394 nan 8.240 nan 0.000 0.501 54 R N 2.560 122.945 120.500 -0.192 0.000 2.389 54 R HA 0.541 4.881 4.340 -0.000 0.000 0.295 54 R C 0.253 176.528 176.300 -0.041 0.000 1.075 54 R CA -0.418 55.630 56.100 -0.087 0.000 1.005 54 R CB 0.199 30.490 30.300 -0.014 0.000 0.987 54 R HN 0.911 nan 8.270 nan 0.000 0.452 55 A N 3.521 126.368 122.820 0.045 0.000 2.322 55 A HA 0.223 4.542 4.320 -0.000 0.000 0.269 55 A C -0.090 177.552 177.584 0.098 0.000 1.094 55 A CA -0.367 51.779 52.037 0.182 0.000 0.807 55 A CB 0.595 19.726 19.000 0.218 0.000 1.047 55 A HN 0.824 nan 8.150 nan 0.000 0.487 56 T N 1.178 115.795 114.554 0.106 0.000 2.872 56 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 56 T C 1.553 176.280 174.700 0.045 0.000 1.036 56 T CA 2.107 64.246 62.100 0.066 0.000 1.136 56 T CB -0.051 68.851 68.868 0.057 0.000 1.052 56 T HN 2.129 nan 8.240 nan 0.000 0.512 57 G N 2.043 110.867 108.800 0.039 0.000 2.168 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 57 G C 0.213 175.132 174.900 0.033 0.000 0.977 57 G CA 0.110 45.230 45.100 0.034 0.000 0.659 57 G HN 0.820 nan 8.290 nan 0.000 0.533 58 V N 2.190 122.124 119.914 0.033 0.000 2.348 58 V HA 0.382 4.502 4.120 -0.000 0.000 0.270 58 V C -1.201 174.958 176.094 0.110 0.000 1.037 58 V CA -1.512 60.805 62.300 0.028 0.000 0.872 58 V CB 1.364 33.174 31.823 -0.022 0.000 1.002 58 V HN 0.098 nan 8.190 nan 0.000 0.464 59 P HA 0.008 nan 4.420 nan 0.000 0.269 59 P C 0.654 178.060 177.300 0.177 0.000 1.205 59 P CA 0.187 63.397 63.100 0.183 0.000 0.780 59 P CB 0.674 32.508 31.700 0.223 0.000 0.858 60 A N 2.718 125.584 122.820 0.077 0.000 2.119 60 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 60 A C 1.909 179.482 177.584 -0.017 0.000 1.153 60 A CA 0.998 53.056 52.037 0.034 0.000 0.692 60 A CB -0.849 18.155 19.000 0.007 0.000 0.799 60 A HN 0.655 nan 8.150 nan 0.000 0.458 61 R N -1.693 118.757 120.500 -0.084 0.000 2.189 61 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 61 R C -0.497 175.604 176.300 -0.333 0.000 1.092 61 R CA 0.488 56.446 56.100 -0.237 0.000 0.989 61 R CB -0.507 29.587 30.300 -0.344 0.000 0.876 61 R HN 0.324 nan 8.270 nan 0.000 0.457 62 F N 1.364 121.260 119.950 -0.090 0.000 2.420 62 F HA 0.356 4.882 4.527 -0.000 0.000 0.352 62 F C 0.186 175.917 175.800 -0.115 0.000 1.108 62 F CA -0.075 57.853 58.000 -0.120 0.000 1.162 62 F CB 1.761 40.710 39.000 -0.085 0.000 1.118 62 F HN -0.090 nan 8.300 nan 0.000 0.510 63 S N 1.035 116.741 115.700 0.009 0.000 2.541 63 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 63 S C -0.443 174.114 174.600 -0.073 0.000 1.133 63 S CA -0.898 57.286 58.200 -0.028 0.000 0.876 63 S CB 2.054 65.226 63.200 -0.047 0.000 1.105 63 S HN 0.864 nan 8.310 nan 0.000 0.470 64 G N 1.085 109.869 108.800 -0.026 0.000 2.542 64 G HA2 0.702 4.662 3.960 -0.000 0.000 0.311 64 G HA3 0.702 4.662 3.960 -0.000 0.000 0.311 64 G C -0.806 174.146 174.900 0.086 0.000 1.298 64 G CA -0.540 44.575 45.100 0.025 0.000 0.973 64 G HN 0.889 nan 8.290 nan 0.000 0.487 65 S N -0.142 115.638 115.700 0.133 0.000 2.685 65 S HA 0.967 5.437 4.470 -0.000 0.000 0.282 65 S C 0.067 174.743 174.600 0.127 0.000 1.159 65 S CA 0.039 58.300 58.200 0.101 0.000 0.833 65 S CB 1.725 64.942 63.200 0.028 0.000 1.151 65 S HN 2.650 nan 8.310 nan 0.000 0.485 66 G N -0.040 108.750 108.800 -0.016 0.000 2.541 66 G HA2 0.446 4.406 3.960 -0.000 0.000 0.686 66 G HA3 0.446 4.406 3.960 -0.000 0.000 0.686 66 G C -0.502 174.140 174.900 -0.429 0.000 1.286 66 G CA 0.084 45.024 45.100 -0.267 0.000 0.894 66 G HN 2.496 nan 8.290 nan 0.000 0.575 67 S N -1.264 113.962 115.700 -0.790 0.000 2.597 67 S HA 0.962 5.432 4.470 -0.000 0.000 0.274 67 S C 0.955 175.258 174.600 -0.495 0.000 1.132 67 S CA 0.719 58.601 58.200 -0.531 0.000 0.835 67 S CB 1.204 64.323 63.200 -0.135 0.000 1.092 67 S HN 3.261 nan 8.310 nan 0.000 0.457 68 G N 1.488 110.207 108.800 -0.135 0.000 2.650 68 G HA2 0.214 4.173 3.960 -0.000 0.000 0.264 68 G HA3 0.214 4.173 3.960 -0.000 0.000 0.264 68 G C 0.589 175.531 174.900 0.070 0.000 1.263 68 G CA 0.697 45.772 45.100 -0.042 0.000 0.960 68 G HN 2.205 nan 8.290 nan 0.000 0.548 69 A N 0.061 122.879 122.820 -0.003 0.000 2.589 69 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 69 A C 0.269 177.906 177.584 0.089 0.000 1.187 69 A CA 1.534 53.637 52.037 0.110 0.000 0.957 69 A CB 0.461 19.501 19.000 0.067 0.000 1.175 69 A HN 0.923 nan 8.150 nan 0.000 0.532 70 E N -0.591 119.536 120.200 -0.122 0.000 2.274 70 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 70 E C -1.654 174.770 176.600 -0.293 0.000 0.891 70 E CA -0.251 56.110 56.400 -0.065 0.000 0.784 70 E CB 0.803 30.457 29.700 -0.076 0.000 1.225 70 E HN 0.159 nan 8.360 nan 0.000 0.412 71 F N 1.109 121.133 119.950 0.123 0.000 2.603 71 F HA 0.695 5.222 4.527 -0.000 0.000 0.317 71 F C 0.019 176.012 175.800 0.321 0.000 1.066 71 F CA -0.634 57.495 58.000 0.216 0.000 0.941 71 F CB 2.726 41.869 39.000 0.239 0.000 1.291 71 F HN 0.161 nan 8.300 nan 0.000 0.472 72 T N 3.020 117.866 114.554 0.486 0.000 2.912 72 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 72 T C -1.544 173.134 174.700 -0.037 0.000 1.052 72 T CA -0.564 61.672 62.100 0.226 0.000 0.996 72 T CB 1.709 70.622 68.868 0.074 0.000 1.070 72 T HN 0.508 nan 8.240 nan 0.000 0.465 73 L N 3.075 124.028 121.223 -0.450 0.000 2.318 73 L HA 0.527 4.867 4.340 -0.000 0.000 0.277 73 L C -0.812 175.776 176.870 -0.471 0.000 1.008 73 L CA -0.362 53.972 54.840 -0.844 0.000 0.846 73 L CB 1.102 42.120 42.059 -1.736 0.000 1.220 73 L HN 0.664 nan 8.230 nan 0.000 0.423 74 T N 6.089 120.453 114.554 -0.316 0.000 2.770 74 T HA 0.514 4.863 4.350 -0.000 0.000 0.283 74 T C 0.009 174.547 174.700 -0.271 0.000 0.988 74 T CA -0.185 61.766 62.100 -0.248 0.000 0.957 74 T CB 1.027 69.795 68.868 -0.167 0.000 0.930 74 T HN 0.370 nan 8.240 nan 0.000 0.443 75 I N 2.837 123.204 120.570 -0.339 0.000 2.328 75 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 75 I C 1.416 177.308 176.117 -0.375 0.000 1.012 75 I CA -0.400 60.602 61.300 -0.498 0.000 1.195 75 I CB 1.520 39.158 38.000 -0.603 0.000 1.350 75 I HN 0.594 nan 8.210 nan 0.000 0.464 76 S N 3.087 118.587 115.700 -0.333 0.000 2.353 76 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 76 S C 0.999 175.476 174.600 -0.205 0.000 1.035 76 S CA 1.452 59.516 58.200 -0.227 0.000 1.025 76 S CB 0.001 63.091 63.200 -0.182 0.000 0.902 76 S HN 0.697 nan 8.310 nan 0.000 0.440 77 S N 0.532 116.089 115.700 -0.238 0.000 2.620 77 S HA 0.441 4.911 4.470 -0.000 0.000 0.244 77 S C -0.717 173.756 174.600 -0.211 0.000 1.192 77 S CA -0.653 57.440 58.200 -0.178 0.000 1.148 77 S CB -0.039 63.087 63.200 -0.124 0.000 1.106 77 S HN 0.249 nan 8.310 nan 0.000 0.474 78 L N 4.628 125.715 121.223 -0.228 0.000 2.667 78 L HA 0.081 4.421 4.340 -0.000 0.000 0.278 78 L C 0.660 177.437 176.870 -0.154 0.000 1.217 78 L CA 0.574 55.239 54.840 -0.291 0.000 0.935 78 L CB 0.239 42.085 42.059 -0.356 0.000 1.193 78 L HN 0.546 nan 8.230 nan 0.000 0.493 79 Q N 1.601 121.310 119.800 -0.151 0.000 2.226 79 Q HA 0.168 4.508 4.340 -0.000 0.000 0.256 79 Q C 1.102 177.179 176.000 0.128 0.000 0.962 79 Q CA -0.303 55.503 55.803 0.005 0.000 0.887 79 Q CB 1.765 30.506 28.738 0.005 0.000 1.282 79 Q HN 0.645 nan 8.270 nan 0.000 0.449 80 S N 1.530 117.366 115.700 0.227 0.000 2.400 80 S HA -0.217 4.253 4.470 -0.000 0.000 0.234 80 S C 1.270 176.068 174.600 0.329 0.000 1.049 80 S CA 2.266 60.656 58.200 0.317 0.000 1.039 80 S CB 0.146 63.438 63.200 0.155 0.000 0.856 80 S HN 0.643 nan 8.310 nan 0.000 0.465 81 E N -0.021 120.298 120.200 0.197 0.000 2.481 81 E HA -0.043 4.306 4.350 -0.000 0.000 0.195 81 E C 0.519 177.228 176.600 0.182 0.000 1.047 81 E CA 0.654 57.158 56.400 0.173 0.000 0.867 81 E CB -0.422 29.354 29.700 0.126 0.000 0.858 81 E HN 0.520 nan 8.360 nan 0.000 0.513 82 D N 0.558 121.028 120.400 0.117 0.000 2.349 82 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 82 D C -0.364 175.947 176.300 0.017 0.000 1.029 82 D CA 0.186 54.245 54.000 0.099 0.000 0.879 82 D CB -0.309 40.440 40.800 -0.085 0.000 0.906 82 D HN 0.148 nan 8.370 nan 0.000 0.528 83 F N 1.020 121.086 119.950 0.192 0.000 2.421 83 F HA 0.474 5.001 4.527 -0.000 0.000 0.358 83 F C 0.902 176.795 175.800 0.154 0.000 1.115 83 F CA -0.356 57.755 58.000 0.184 0.000 1.160 83 F CB 0.880 39.948 39.000 0.113 0.000 1.123 83 F HN -0.156 nan 8.300 nan 0.000 0.508 84 A N 1.961 124.968 122.820 0.312 0.000 2.809 84 A HA 0.775 5.095 4.320 -0.000 0.000 0.310 84 A C -1.717 175.891 177.584 0.039 0.000 1.138 84 A CA -0.726 51.364 52.037 0.089 0.000 0.610 84 A CB 0.545 19.475 19.000 -0.118 0.000 1.432 84 A HN 0.243 nan 8.150 nan 0.000 0.597 85 V N 0.356 120.176 119.914 -0.155 0.000 2.483 85 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 85 V C -1.285 174.551 176.094 -0.431 0.000 1.035 85 V CA -0.189 62.014 62.300 -0.163 0.000 0.896 85 V CB 1.044 32.772 31.823 -0.158 0.000 0.986 85 V HN 0.656 nan 8.190 nan 0.000 0.447 86 Y N 3.145 123.365 120.300 -0.134 0.000 2.429 86 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 86 Y C -0.667 175.198 175.900 -0.059 0.000 1.004 86 Y CA -0.627 57.496 58.100 0.040 0.000 1.075 86 Y CB 1.907 40.478 38.460 0.186 0.000 1.214 86 Y HN 0.521 nan 8.280 nan 0.000 0.455 87 Y N 1.183 121.762 120.300 0.466 0.000 2.499 87 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 87 Y C -0.085 176.020 175.900 0.342 0.000 0.987 87 Y CA -1.448 56.862 58.100 0.350 0.000 1.044 87 Y CB 1.554 40.130 38.460 0.194 0.000 1.245 87 Y HN 0.752 nan 8.280 nan 0.000 0.461 88 c N 1.179 119.895 118.600 0.193 0.000 2.399 88 c HA 0.843 5.412 4.570 -0.000 0.000 0.348 88 c C -0.714 173.397 174.090 0.036 0.000 1.183 88 c CA -0.718 55.441 56.329 -0.284 0.000 2.023 88 c CB 1.449 43.396 42.510 -0.937 0.000 2.361 88 c HN 0.882 nan 8.230 nan 0.000 0.521 89 Q N 1.622 121.365 119.800 -0.095 0.000 2.268 89 Q HA 0.297 4.636 4.340 -0.000 0.000 0.266 89 Q C -1.636 174.220 176.000 -0.240 0.000 1.006 89 Q CA -0.066 55.629 55.803 -0.180 0.000 0.824 89 Q CB 2.024 30.651 28.738 -0.184 0.000 1.306 89 Q HN 0.928 nan 8.270 nan 0.000 0.424 90 Q N 4.127 123.750 119.800 -0.296 0.000 2.278 90 Q HA 0.156 4.496 4.340 -0.000 0.000 0.257 90 Q C -1.630 174.190 176.000 -0.300 0.000 0.928 90 Q CA -0.222 55.372 55.803 -0.348 0.000 0.932 90 Q CB 0.496 29.082 28.738 -0.253 0.000 1.221 90 Q HN 0.743 nan 8.270 nan 0.000 0.434 91 Y N 2.669 122.689 120.300 -0.467 0.000 2.578 91 Y HA 0.430 4.980 4.550 -0.000 0.000 0.317 91 Y C 0.415 175.937 175.900 -0.631 0.000 0.940 91 Y CA -0.791 56.688 58.100 -1.035 0.000 1.174 91 Y CB -0.130 37.615 38.460 -1.191 0.000 1.198 91 Y HN 0.607 nan 8.280 nan 0.000 0.597 92 N N 1.460 119.992 118.700 -0.280 0.000 2.305 92 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 92 N C -0.130 175.466 175.510 0.144 0.000 1.019 92 N CA 0.592 53.590 53.050 -0.088 0.000 0.869 92 N CB 0.139 38.562 38.487 -0.106 0.000 1.000 92 N HN 0.647 nan 8.380 nan 0.000 0.431 93 N N 0.089 118.926 118.700 0.229 0.000 2.340 93 N HA -0.103 4.637 4.740 -0.000 0.000 0.236 93 N C -0.664 175.103 175.510 0.429 0.000 1.296 93 N CA 0.078 53.292 53.050 0.275 0.000 0.896 93 N CB 0.091 38.682 38.487 0.174 0.000 1.127 93 N HN 0.256 nan 8.380 nan 0.000 0.442 94 W N 1.036 122.398 121.300 0.104 0.000 1.982 94 W HA 0.320 4.980 4.660 -0.000 0.000 0.299 94 W C -1.035 175.503 176.519 0.031 0.000 1.011 94 W CA -0.588 56.801 57.345 0.074 0.000 1.324 94 W CB -0.047 29.460 29.460 0.078 0.000 1.372 94 W HN 0.834 nan 8.180 nan 0.000 0.323 95 R N 2.991 123.195 120.500 -0.493 0.000 2.362 95 R HA -0.127 4.213 4.340 -0.000 0.000 0.283 95 R C -1.299 174.972 176.300 -0.048 0.000 1.016 95 R CA -0.093 55.856 56.100 -0.251 0.000 0.588 95 R CB -2.053 28.163 30.300 -0.140 0.000 1.629 95 R HN 0.126 nan 8.270 nan 0.000 0.353 96 Y N 0.468 120.715 120.300 -0.089 0.000 2.397 96 Y HA 0.419 4.969 4.550 -0.000 0.000 0.335 96 Y C 1.647 177.420 175.900 -0.212 0.000 1.213 96 Y CA -0.289 57.732 58.100 -0.131 0.000 1.391 96 Y CB 0.650 39.033 38.460 -0.127 0.000 1.293 96 Y HN 0.326 nan 8.280 nan 0.000 0.557 97 T N -1.074 113.417 114.554 -0.105 0.000 2.883 97 T HA 0.786 5.136 4.350 -0.000 0.000 0.296 97 T C -1.165 173.321 174.700 -0.358 0.000 1.117 97 T CA -0.904 61.091 62.100 -0.175 0.000 1.006 97 T CB 1.563 70.406 68.868 -0.042 0.000 1.191 97 T HN 0.181 nan 8.240 nan 0.000 0.508 98 F N -0.001 119.942 119.950 -0.012 0.000 2.538 98 F HA 0.718 5.244 4.527 -0.000 0.000 0.325 98 F C 1.152 176.968 175.800 0.027 0.000 1.066 98 F CA -0.502 57.487 58.000 -0.018 0.000 0.946 98 F CB 1.821 40.768 39.000 -0.088 0.000 1.199 98 F HN 1.036 nan 8.300 nan 0.000 0.473 99 G N 0.497 109.478 108.800 0.301 0.000 2.616 99 G HA2 0.309 4.269 3.960 -0.000 0.000 0.268 99 G HA3 0.309 4.269 3.960 -0.000 0.000 0.268 99 G C 0.224 175.318 174.900 0.323 0.000 1.213 99 G CA -0.438 44.798 45.100 0.227 0.000 0.926 99 G HN 0.590 nan 8.290 nan 0.000 0.523 100 Q N -0.130 119.817 119.800 0.245 0.000 2.365 100 Q HA 0.266 4.606 4.340 -0.000 0.000 0.203 100 Q C 0.811 176.985 176.000 0.290 0.000 0.929 100 Q CA 0.516 56.475 55.803 0.259 0.000 0.948 100 Q CB -0.675 28.158 28.738 0.158 0.000 1.043 100 Q HN 1.822 nan 8.270 nan 0.000 0.505 101 G N 0.289 109.218 108.800 0.216 0.000 2.716 101 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 101 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 101 G C -0.933 173.923 174.900 -0.072 0.000 1.337 101 G CA -0.219 44.743 45.100 -0.231 0.000 0.829 101 G HN 0.268 nan 8.290 nan 0.000 0.599 102 T N 1.288 115.814 114.554 -0.047 0.000 2.824 102 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 102 T C 0.452 175.205 174.700 0.088 0.000 0.993 102 T CA -0.593 61.552 62.100 0.075 0.000 0.967 102 T CB 1.486 70.448 68.868 0.158 0.000 0.960 102 T HN 0.741 nan 8.240 nan 0.000 0.441 103 R N 3.122 123.679 120.500 0.094 0.000 2.202 103 R HA 0.459 4.798 4.340 -0.000 0.000 0.334 103 R C -0.918 175.499 176.300 0.196 0.000 1.036 103 R CA -0.750 55.428 56.100 0.129 0.000 0.878 103 R CB 0.188 30.549 30.300 0.101 0.000 1.067 103 R HN 0.321 nan 8.270 nan 0.000 0.457 104 L N 4.562 125.953 121.223 0.280 0.000 2.255 104 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 104 L C -0.552 176.575 176.870 0.430 0.000 1.046 104 L CA 0.235 55.260 54.840 0.308 0.000 0.816 104 L CB 1.020 43.257 42.059 0.297 0.000 1.197 104 L HN 0.703 nan 8.230 nan 0.000 0.427 105 E N 5.008 125.442 120.200 0.389 0.000 2.227 105 E HA 0.347 4.697 4.350 -0.000 0.000 0.268 105 E C -0.811 175.956 176.600 0.279 0.000 0.907 105 E CA -0.884 55.731 56.400 0.360 0.000 0.786 105 E CB 1.553 31.443 29.700 0.317 0.000 1.191 105 E HN 0.624 nan 8.360 nan 0.000 0.411 106 I N 3.551 124.039 120.570 -0.137 0.000 2.587 106 I HA 0.029 4.198 4.170 -0.000 0.000 0.284 106 I C 0.718 176.773 176.117 -0.103 0.000 1.134 106 I CA 0.348 61.399 61.300 -0.415 0.000 1.410 106 I CB 0.231 37.767 38.000 -0.774 0.000 1.392 106 I HN 0.258 nan 8.210 nan 0.000 0.545 107 K N 8.349 128.723 120.400 -0.043 0.000 2.227 107 K HA 0.483 4.802 4.320 -0.000 0.000 0.280 107 K C -0.349 176.077 176.600 -0.290 0.000 1.041 107 K CA -0.545 55.718 56.287 -0.041 0.000 0.905 107 K CB 0.929 33.481 32.500 0.086 0.000 1.068 107 K HN 0.720 nan 8.250 nan 0.000 0.470 108 R N 0.421 120.527 120.500 -0.656 0.000 3.003 108 R HA 0.390 4.730 4.340 -0.000 0.000 0.251 108 R C -0.770 175.324 176.300 -0.344 0.000 1.265 108 R CA -0.972 54.825 56.100 -0.504 0.000 1.026 108 R CB 0.073 30.023 30.300 -0.582 0.000 1.307 108 R HN 0.519 nan 8.270 nan 0.000 0.475 109 T N -0.843 113.602 114.554 -0.183 0.000 2.913 109 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 109 T C 0.643 175.394 174.700 0.084 0.000 1.029 109 T CA -0.839 61.247 62.100 -0.022 0.000 1.104 109 T CB 1.009 69.873 68.868 -0.006 0.000 0.964 109 T HN 0.308 nan 8.240 nan 0.000 0.532 110 V N 1.773 121.803 119.914 0.194 0.000 2.814 110 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 110 V C 0.748 176.996 176.094 0.256 0.000 1.089 110 V CA 0.390 62.872 62.300 0.303 0.000 1.212 110 V CB -0.107 31.844 31.823 0.213 0.000 0.912 110 V HN 1.280 nan 8.190 nan 0.000 0.497 111 A N 4.334 127.361 122.820 0.346 0.000 2.442 111 A HA 0.790 5.110 4.320 -0.000 0.000 0.284 111 A C -0.067 177.634 177.584 0.195 0.000 1.058 111 A CA -0.068 52.108 52.037 0.232 0.000 0.738 111 A CB 1.084 20.196 19.000 0.188 0.000 1.242 111 A HN 1.424 nan 8.150 nan 0.000 0.421 112 A N 4.244 127.143 122.820 0.130 0.000 2.466 112 A HA 0.672 4.992 4.320 -0.000 0.000 0.238 112 A C -2.140 175.426 177.584 -0.029 0.000 1.074 112 A CA -0.791 51.261 52.037 0.025 0.000 0.774 112 A CB -0.306 18.723 19.000 0.048 0.000 1.015 112 A HN 0.596 nan 8.150 nan 0.000 0.498 113 P HA 0.327 nan 4.420 nan 0.000 0.283 113 P C -0.862 176.420 177.300 -0.031 0.000 1.271 113 P CA -0.504 62.576 63.100 -0.034 0.000 0.841 113 P CB 1.385 32.925 31.700 -0.267 0.000 1.122 114 S N 0.312 116.042 115.700 0.051 0.000 2.423 114 S HA 0.309 4.779 4.470 -0.000 0.000 0.317 114 S C 0.103 174.606 174.600 -0.161 0.000 1.065 114 S CA -0.586 57.588 58.200 -0.042 0.000 1.111 114 S CB 0.154 63.478 63.200 0.206 0.000 0.968 114 S HN 0.162 nan 8.310 nan 0.000 0.474 115 V N 4.730 124.412 119.914 -0.388 0.000 2.432 115 V HA 0.497 4.616 4.120 -0.000 0.000 0.275 115 V C -0.679 175.027 176.094 -0.647 0.000 1.043 115 V CA -0.377 61.716 62.300 -0.346 0.000 0.925 115 V CB -0.100 31.570 31.823 -0.256 0.000 0.985 115 V HN 0.696 nan 8.190 nan 0.000 0.466 116 F N 4.593 124.468 119.950 -0.127 0.000 2.529 116 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 116 F C -0.142 175.459 175.800 -0.331 0.000 1.118 116 F CA -0.624 57.221 58.000 -0.258 0.000 0.915 116 F CB 1.812 40.615 39.000 -0.329 0.000 1.161 116 F HN 0.331 nan 8.300 nan 0.000 0.445 117 I N 2.833 123.274 120.570 -0.216 0.000 2.562 117 I HA 0.581 4.751 4.170 -0.000 0.000 0.301 117 I C -1.610 174.280 176.117 -0.378 0.000 1.003 117 I CA -0.691 60.529 61.300 -0.133 0.000 1.127 117 I CB 1.252 39.294 38.000 0.069 0.000 1.304 117 I HN 0.422 nan 8.210 nan 0.000 0.446 118 F N 7.597 127.582 119.950 0.059 0.000 2.507 118 F HA 0.532 5.059 4.527 -0.000 0.000 0.328 118 F C -2.199 173.455 175.800 -0.244 0.000 1.136 118 F CA -2.154 55.799 58.000 -0.077 0.000 0.930 118 F CB 1.525 40.513 39.000 -0.020 0.000 1.166 118 F HN 0.246 nan 8.300 nan 0.000 0.436 119 P HA 0.241 nan 4.420 nan 0.000 0.278 119 P C -2.718 174.453 177.300 -0.216 0.000 1.258 119 P CA -1.750 60.988 63.100 -0.604 0.000 0.811 119 P CB 0.607 31.738 31.700 -0.949 0.000 1.063 120 P HA -0.002 nan 4.420 nan 0.000 0.268 120 P C 0.180 177.392 177.300 -0.148 0.000 1.205 120 P CA 0.254 63.217 63.100 -0.230 0.000 0.771 120 P CB 0.262 31.705 31.700 -0.428 0.000 0.858 121 S N 1.291 116.922 115.700 -0.116 0.000 2.576 121 S HA 0.067 4.537 4.470 -0.000 0.000 0.276 121 S C 0.953 175.517 174.600 -0.059 0.000 1.339 121 S CA -0.440 57.716 58.200 -0.074 0.000 1.039 121 S CB 0.417 63.572 63.200 -0.074 0.000 0.902 121 S HN 0.388 nan 8.310 nan 0.000 0.516 122 D N 1.101 121.485 120.400 -0.026 0.000 2.182 122 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 122 D C 1.682 177.971 176.300 -0.019 0.000 0.986 122 D CA 1.543 55.538 54.000 -0.008 0.000 0.847 122 D CB -0.142 40.663 40.800 0.009 0.000 0.942 122 D HN 0.911 nan 8.370 nan 0.000 0.467 123 E N 0.644 120.826 120.200 -0.029 0.000 2.072 123 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 123 E C 2.052 178.628 176.600 -0.041 0.000 0.985 123 E CA 0.794 57.176 56.400 -0.031 0.000 0.801 123 E CB 0.095 29.774 29.700 -0.034 0.000 0.750 123 E HN 0.216 nan 8.360 nan 0.000 0.452 124 Q N -0.036 119.729 119.800 -0.059 0.000 2.079 124 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 124 Q C 2.266 178.223 176.000 -0.072 0.000 0.974 124 Q CA 0.965 56.724 55.803 -0.073 0.000 0.840 124 Q CB 0.034 28.711 28.738 -0.101 0.000 0.898 124 Q HN 0.275 nan 8.270 nan 0.000 0.430 125 L N 1.121 122.299 121.223 -0.075 0.000 2.129 125 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 125 L C 2.311 179.168 176.870 -0.022 0.000 1.087 125 L CA 1.651 56.458 54.840 -0.054 0.000 0.757 125 L CB -0.513 41.535 42.059 -0.019 0.000 0.896 125 L HN 0.077 nan 8.230 nan 0.000 0.434 126 K N -0.717 119.671 120.400 -0.019 0.000 2.057 126 K HA -0.058 4.261 4.320 -0.000 0.000 0.206 126 K C 2.163 178.754 176.600 -0.015 0.000 1.050 126 K CA 1.287 57.568 56.287 -0.010 0.000 0.935 126 K CB -0.297 32.196 32.500 -0.011 0.000 0.715 126 K HN 0.195 nan 8.250 nan 0.000 0.439 127 S N -0.691 114.994 115.700 -0.026 0.000 2.465 127 S HA -0.034 4.435 4.470 -0.000 0.000 0.241 127 S C 1.029 175.614 174.600 -0.024 0.000 1.000 127 S CA 1.127 59.310 58.200 -0.027 0.000 0.964 127 S CB -0.332 62.846 63.200 -0.037 0.000 0.763 127 S HN 0.594 nan 8.310 nan 0.000 0.512 128 G N 1.527 110.313 108.800 -0.023 0.000 2.207 128 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 128 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 128 G C -0.056 174.829 174.900 -0.025 0.000 1.053 128 G CA -0.152 44.939 45.100 -0.015 0.000 0.764 128 G HN 0.916 nan 8.290 nan 0.000 0.495 129 T N -3.537 110.989 114.554 -0.047 0.000 3.559 129 T HA 0.750 5.100 4.350 -0.000 0.000 0.391 129 T C -0.555 174.068 174.700 -0.127 0.000 1.522 129 T CA 0.164 62.222 62.100 -0.069 0.000 1.159 129 T CB 1.203 70.034 68.868 -0.062 0.000 1.384 129 T HN 1.928 nan 8.240 nan 0.000 0.475 130 A N 1.922 124.630 122.820 -0.187 0.000 2.318 130 A HA 0.823 5.143 4.320 -0.000 0.000 0.317 130 A C -0.054 177.352 177.584 -0.297 0.000 1.159 130 A CA -0.786 51.048 52.037 -0.339 0.000 0.799 130 A CB 1.158 19.739 19.000 -0.698 0.000 1.194 130 A HN 0.824 nan 8.150 nan 0.000 0.479 131 S N 1.220 116.768 115.700 -0.253 0.000 2.456 131 S HA 0.513 4.982 4.470 -0.000 0.000 0.316 131 S C -0.282 174.206 174.600 -0.187 0.000 1.089 131 S CA -0.470 57.609 58.200 -0.201 0.000 1.101 131 S CB 1.310 64.428 63.200 -0.136 0.000 0.995 131 S HN 0.577 nan 8.310 nan 0.000 0.468 132 V N 4.162 123.955 119.914 -0.202 0.000 2.394 132 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 132 V C -0.150 175.987 176.094 0.072 0.000 1.031 132 V CA -0.630 61.626 62.300 -0.074 0.000 0.881 132 V CB 1.346 33.109 31.823 -0.099 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.451 133 V N 3.997 124.086 119.914 0.290 0.000 2.459 133 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 133 V C -0.191 176.253 176.094 0.582 0.000 1.029 133 V CA -0.478 62.078 62.300 0.427 0.000 0.874 133 V CB 1.768 33.780 31.823 0.314 0.000 0.985 133 V HN 1.011 nan 8.190 nan 0.000 0.438 134 c N 7.093 126.024 118.600 0.552 0.000 2.340 134 c HA 0.781 5.351 4.570 -0.000 0.000 0.323 134 c C -0.633 173.601 174.090 0.239 0.000 1.260 134 c CA -0.621 55.875 56.329 0.277 0.000 1.464 134 c CB 0.350 42.807 42.510 -0.089 0.000 2.156 134 c HN 0.861 nan 8.230 nan 0.000 0.476 135 L N 6.954 128.326 121.223 0.248 0.000 2.296 135 L HA 0.764 5.104 4.340 -0.000 0.000 0.286 135 L C -1.233 175.777 176.870 0.233 0.000 1.023 135 L CA -0.077 54.929 54.840 0.276 0.000 0.812 135 L CB 1.272 43.552 42.059 0.368 0.000 1.223 135 L HN 0.604 nan 8.230 nan 0.000 0.421 136 L N 5.320 126.656 121.223 0.189 0.000 2.283 136 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 136 L C -0.184 176.907 176.870 0.367 0.000 1.033 136 L CA -0.035 54.874 54.840 0.115 0.000 0.848 136 L CB 0.715 42.673 42.059 -0.168 0.000 1.226 136 L HN 0.621 nan 8.230 nan 0.000 0.429 137 N N 2.313 121.230 118.700 0.363 0.000 2.498 137 N HA 0.276 5.015 4.740 -0.000 0.000 0.287 137 N C -0.397 175.316 175.510 0.339 0.000 1.097 137 N CA -0.247 53.017 53.050 0.357 0.000 0.973 137 N CB 0.559 39.237 38.487 0.319 0.000 1.153 137 N HN 0.504 nan 8.380 nan 0.000 0.472 138 N N 1.418 120.230 118.700 0.187 0.000 2.620 138 N HA -0.246 4.494 4.740 -0.000 0.000 0.293 138 N C -1.322 174.271 175.510 0.137 0.000 1.178 138 N CA 0.522 53.607 53.050 0.058 0.000 0.750 138 N CB -1.179 37.340 38.487 0.054 0.000 0.949 138 N HN 0.382 nan 8.380 nan 0.000 0.555 139 F N -0.337 119.638 119.950 0.043 0.000 2.640 139 F HA 0.849 5.376 4.527 -0.000 0.000 0.324 139 F C -0.668 175.250 175.800 0.197 0.000 1.077 139 F CA -1.394 56.598 58.000 -0.014 0.000 0.965 139 F CB 1.249 40.064 39.000 -0.307 0.000 1.351 139 F HN 0.080 nan 8.300 nan 0.000 0.487 140 Y N 1.427 121.938 120.300 0.351 0.000 2.474 140 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 140 Y C -3.036 173.180 175.900 0.528 0.000 1.160 140 Y CA -2.114 56.214 58.100 0.381 0.000 1.056 140 Y CB 2.354 40.916 38.460 0.169 0.000 1.330 140 Y HN 0.538 nan 8.280 nan 0.000 0.447 141 P HA 0.155 nan 4.420 nan 0.000 0.275 141 P C 0.190 177.452 177.300 -0.064 0.000 1.266 141 P CA -0.067 62.547 63.100 -0.809 0.000 0.793 141 P CB 1.161 32.528 31.700 -0.555 0.000 1.074 142 R N -0.172 120.183 120.500 -0.243 0.000 2.105 142 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 142 R C 0.143 176.476 176.300 0.055 0.000 1.135 142 R CA 1.278 57.221 56.100 -0.262 0.000 0.967 142 R CB -0.344 29.464 30.300 -0.820 0.000 0.861 142 R HN 0.482 nan 8.270 nan 0.000 0.442 143 E N 0.044 120.237 120.200 -0.011 0.000 2.415 143 E HA 0.230 4.579 4.350 -0.000 0.000 0.263 143 E C -0.977 175.661 176.600 0.064 0.000 0.995 143 E CA 0.738 57.139 56.400 0.002 0.000 0.915 143 E CB 1.314 30.979 29.700 -0.058 0.000 0.951 143 E HN 0.404 nan 8.360 nan 0.000 0.449 144 A N 2.750 125.584 122.820 0.024 0.000 2.577 144 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 144 A C -1.178 176.377 177.584 -0.049 0.000 1.060 144 A CA -0.918 51.106 52.037 -0.021 0.000 0.697 144 A CB 1.232 20.139 19.000 -0.155 0.000 1.281 144 A HN 0.333 nan 8.150 nan 0.000 0.402 145 K N 0.764 121.126 120.400 -0.063 0.000 2.164 145 K HA 0.769 5.089 4.320 -0.000 0.000 0.258 145 K C -1.371 175.177 176.600 -0.087 0.000 0.951 145 K CA -0.311 55.942 56.287 -0.056 0.000 0.844 145 K CB 1.695 34.167 32.500 -0.047 0.000 1.099 145 K HN 0.681 nan 8.250 nan 0.000 0.435 146 V N 4.287 124.156 119.914 -0.074 0.000 2.686 146 V HA 0.420 4.539 4.120 -0.000 0.000 0.306 146 V C -1.107 174.922 176.094 -0.108 0.000 1.065 146 V CA -0.790 61.430 62.300 -0.133 0.000 0.894 146 V CB 1.803 33.548 31.823 -0.130 0.000 1.004 146 V HN 0.760 nan 8.190 nan 0.000 0.424 147 Q N 3.034 122.730 119.800 -0.174 0.000 2.292 147 Q HA 0.417 4.756 4.340 -0.000 0.000 0.270 147 Q C -1.655 174.267 176.000 -0.129 0.000 1.024 147 Q CA -0.482 55.275 55.803 -0.077 0.000 0.768 147 Q CB 2.674 31.389 28.738 -0.038 0.000 1.250 147 Q HN 0.720 nan 8.270 nan 0.000 0.447 148 W N 2.280 123.600 121.300 0.032 0.000 2.316 148 W HA 0.397 5.056 4.660 -0.000 0.000 0.321 148 W C 0.104 176.640 176.519 0.028 0.000 1.203 148 W CA -0.254 57.123 57.345 0.053 0.000 1.214 148 W CB 0.965 30.474 29.460 0.081 0.000 1.169 148 W HN 0.210 nan 8.180 nan 0.000 0.561 149 K N 2.310 122.862 120.400 0.252 0.000 2.637 149 K HA 0.413 4.733 4.320 -0.000 0.000 0.248 149 K C -1.528 175.106 176.600 0.056 0.000 0.971 149 K CA -0.788 55.561 56.287 0.104 0.000 0.858 149 K CB 2.034 34.547 32.500 0.023 0.000 1.170 149 K HN 0.134 nan 8.250 nan 0.000 0.443 150 V N 3.488 123.381 119.914 -0.035 0.000 2.350 150 V HA 0.112 4.231 4.120 -0.000 0.000 0.276 150 V C 0.066 175.951 176.094 -0.348 0.000 1.028 150 V CA -0.475 61.670 62.300 -0.257 0.000 0.860 150 V CB 1.037 32.686 31.823 -0.290 0.000 0.990 150 V HN 0.867 nan 8.190 nan 0.000 0.453 151 D N 4.649 124.834 120.400 -0.359 0.000 2.697 151 D HA -0.211 4.429 4.640 -0.000 0.000 0.238 151 D C 0.988 177.189 176.300 -0.165 0.000 1.152 151 D CA 1.025 54.871 54.000 -0.256 0.000 0.666 151 D CB -0.696 39.954 40.800 -0.250 0.000 1.037 151 D HN 0.908 nan 8.370 nan 0.000 0.423 152 N N -1.832 116.790 118.700 -0.130 0.000 2.708 152 N HA -0.265 4.475 4.740 -0.000 0.000 0.251 152 N C -0.574 174.892 175.510 -0.073 0.000 1.123 152 N CA 1.296 54.296 53.050 -0.083 0.000 0.739 152 N CB -0.822 37.623 38.487 -0.070 0.000 1.113 152 N HN 0.558 nan 8.380 nan 0.000 0.561 153 A N 0.874 123.639 122.820 -0.092 0.000 2.267 153 A HA 0.485 4.805 4.320 -0.000 0.000 0.315 153 A C 0.402 177.970 177.584 -0.028 0.000 1.297 153 A CA -0.598 51.396 52.037 -0.073 0.000 0.865 153 A CB 0.916 19.842 19.000 -0.124 0.000 1.165 153 A HN 0.294 nan 8.150 nan 0.000 0.513 154 L N 2.397 123.618 121.223 -0.003 0.000 2.559 154 L HA 0.093 4.433 4.340 -0.000 0.000 0.282 154 L C -0.408 176.491 176.870 0.050 0.000 1.232 154 L CA 1.074 55.933 54.840 0.031 0.000 0.885 154 L CB 0.435 42.508 42.059 0.023 0.000 1.131 154 L HN 0.695 nan 8.230 nan 0.000 0.498 155 Q N 3.372 123.233 119.800 0.102 0.000 2.297 155 Q HA 0.683 5.023 4.340 -0.000 0.000 0.269 155 Q C -0.713 175.351 176.000 0.107 0.000 1.051 155 Q CA -0.540 55.326 55.803 0.104 0.000 0.869 155 Q CB 2.122 30.947 28.738 0.146 0.000 1.346 155 Q HN 0.764 nan 8.270 nan 0.000 0.457 156 S N -2.419 113.325 115.700 0.075 0.000 2.579 156 S HA 0.598 5.068 4.470 -0.000 0.000 0.290 156 S C 0.275 174.900 174.600 0.042 0.000 1.123 156 S CA -0.011 58.230 58.200 0.067 0.000 0.894 156 S CB 1.161 64.395 63.200 0.057 0.000 1.095 156 S HN 0.990 nan 8.310 nan 0.000 0.450 157 G N 2.759 111.582 108.800 0.038 0.000 2.279 157 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 157 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 157 G C 0.133 175.036 174.900 0.006 0.000 1.015 157 G CA 0.399 45.512 45.100 0.022 0.000 0.621 157 G HN 1.545 nan 8.290 nan 0.000 0.506 158 N N 0.753 119.446 118.700 -0.011 0.000 2.273 158 N HA 0.456 5.195 4.740 -0.000 0.000 0.231 158 N C 0.217 175.664 175.510 -0.105 0.000 1.134 158 N CA 0.581 53.600 53.050 -0.051 0.000 0.856 158 N CB 0.726 39.178 38.487 -0.058 0.000 1.068 158 N HN 0.894 nan 8.380 nan 0.000 0.510 159 S N -0.907 114.760 115.700 -0.055 0.000 2.570 159 S HA 0.598 5.067 4.470 -0.000 0.000 0.286 159 S C -1.073 173.550 174.600 0.039 0.000 1.099 159 S CA -0.830 57.341 58.200 -0.049 0.000 0.913 159 S CB 2.238 65.442 63.200 0.006 0.000 1.085 159 S HN 0.128 nan 8.310 nan 0.000 0.480 160 Q N 0.681 120.520 119.800 0.065 0.000 2.263 160 Q HA 0.372 4.711 4.340 -0.000 0.000 0.266 160 Q C -1.415 174.654 176.000 0.115 0.000 1.002 160 Q CA -0.374 55.475 55.803 0.077 0.000 0.790 160 Q CB 2.610 31.373 28.738 0.042 0.000 1.272 160 Q HN 0.752 nan 8.270 nan 0.000 0.435 161 E N 0.891 121.162 120.200 0.118 0.000 2.248 161 E HA 0.567 4.916 4.350 -0.000 0.000 0.272 161 E C -0.844 175.816 176.600 0.099 0.000 1.008 161 E CA -0.436 56.040 56.400 0.127 0.000 0.856 161 E CB 1.966 31.737 29.700 0.119 0.000 1.120 161 E HN 0.275 nan 8.360 nan 0.000 0.397 162 S N 1.136 116.900 115.700 0.107 0.000 2.549 162 S HA 0.550 5.020 4.470 -0.000 0.000 0.280 162 S C -1.445 173.220 174.600 0.108 0.000 1.109 162 S CA -0.665 57.590 58.200 0.091 0.000 0.905 162 S CB 1.314 64.562 63.200 0.080 0.000 1.081 162 S HN 0.227 nan 8.310 nan 0.000 0.477 163 V N 3.385 123.355 119.914 0.093 0.000 2.709 163 V HA 0.563 4.682 4.120 -0.000 0.000 0.308 163 V C 0.585 176.739 176.094 0.100 0.000 1.062 163 V CA -0.798 61.566 62.300 0.107 0.000 0.901 163 V CB 1.750 33.616 31.823 0.071 0.000 1.003 163 V HN 1.036 nan 8.190 nan 0.000 0.425 164 T N 0.747 115.373 114.554 0.120 0.000 2.754 164 T HA 0.412 4.762 4.350 -0.000 0.000 0.286 164 T C 0.046 174.846 174.700 0.167 0.000 0.997 164 T CA -0.618 61.549 62.100 0.111 0.000 0.982 164 T CB 0.874 69.790 68.868 0.080 0.000 1.027 164 T HN 0.586 nan 8.240 nan 0.000 0.529 165 E N 0.614 120.889 120.200 0.125 0.000 2.374 165 E HA 0.088 4.438 4.350 -0.000 0.000 0.260 165 E C 0.205 176.868 176.600 0.105 0.000 1.101 165 E CA -0.310 56.181 56.400 0.152 0.000 0.907 165 E CB 0.508 30.258 29.700 0.082 0.000 1.014 165 E HN 0.762 nan 8.360 nan 0.000 0.427 166 Q N 1.806 121.647 119.800 0.067 0.000 2.286 166 Q HA -0.105 4.235 4.340 -0.000 0.000 0.290 166 Q C -0.114 175.710 176.000 -0.294 0.000 1.049 166 Q CA 0.076 55.600 55.803 -0.465 0.000 0.923 166 Q CB 0.514 29.005 28.738 -0.412 0.000 1.183 166 Q HN 0.301 nan 8.270 nan 0.000 0.383 167 D N 2.050 122.239 120.400 -0.351 0.000 2.493 167 D HA -0.074 4.565 4.640 -0.000 0.000 0.240 167 D C 0.485 176.674 176.300 -0.184 0.000 1.142 167 D CA 0.569 54.444 54.000 -0.208 0.000 0.872 167 D CB 0.929 41.611 40.800 -0.198 0.000 1.173 167 D HN 0.721 nan 8.370 nan 0.000 0.467 168 S N 3.421 119.052 115.700 -0.116 0.000 2.561 168 S HA -0.018 4.451 4.470 -0.000 0.000 0.225 168 S C 1.159 175.704 174.600 -0.092 0.000 0.977 168 S CA 0.293 58.437 58.200 -0.094 0.000 0.926 168 S CB 0.354 63.527 63.200 -0.045 0.000 0.769 168 S HN 0.365 nan 8.310 nan 0.000 0.533 169 K N 1.760 122.102 120.400 -0.096 0.000 2.273 169 K HA 0.144 4.464 4.320 -0.000 0.000 0.206 169 K C 1.051 177.590 176.600 -0.102 0.000 1.072 169 K CA 1.455 57.693 56.287 -0.081 0.000 0.953 169 K CB -0.513 31.951 32.500 -0.060 0.000 1.043 169 K HN 0.630 nan 8.250 nan 0.000 0.477 170 D N -0.881 119.448 120.400 -0.119 0.000 2.407 170 D HA 0.094 4.733 4.640 -0.000 0.000 0.208 170 D C -0.112 176.075 176.300 -0.188 0.000 1.083 170 D CA 0.054 53.977 54.000 -0.129 0.000 0.844 170 D CB 0.515 41.259 40.800 -0.095 0.000 0.967 170 D HN -0.104 nan 8.370 nan 0.000 0.506 171 S N -0.988 114.569 115.700 -0.238 0.000 3.482 171 S HA -0.177 4.292 4.470 -0.000 0.000 0.294 171 S C 0.461 174.856 174.600 -0.341 0.000 1.244 171 S CA 0.923 58.926 58.200 -0.328 0.000 0.911 171 S CB -2.676 60.312 63.200 -0.354 0.000 1.070 171 S HN 0.833 nan 8.310 nan 0.000 0.614 172 T N -1.152 113.217 114.554 -0.308 0.000 2.944 172 T HA 0.770 5.120 4.350 -0.000 0.000 0.284 172 T C -0.399 173.997 174.700 -0.507 0.000 1.010 172 T CA -0.556 61.378 62.100 -0.276 0.000 1.025 172 T CB 1.181 69.961 68.868 -0.147 0.000 1.079 172 T HN 0.159 nan 8.240 nan 0.000 0.516 173 Y N -0.514 119.488 120.300 -0.497 0.000 2.549 173 Y HA 0.682 5.231 4.550 -0.000 0.000 0.339 173 Y C 0.488 175.796 175.900 -0.987 0.000 1.053 173 Y CA -0.888 56.811 58.100 -0.668 0.000 1.105 173 Y CB 2.644 40.671 38.460 -0.722 0.000 1.258 173 Y HN 0.775 nan 8.280 nan 0.000 0.478 174 S N 1.739 117.290 115.700 -0.247 0.000 2.549 174 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 174 S C -1.743 173.036 174.600 0.300 0.000 1.109 174 S CA -0.717 57.543 58.200 0.100 0.000 0.905 174 S CB 1.619 64.886 63.200 0.111 0.000 1.081 174 S HN 0.572 nan 8.310 nan 0.000 0.477 175 L N 2.529 124.053 121.223 0.502 0.000 2.388 175 L HA 0.847 5.187 4.340 -0.000 0.000 0.264 175 L C -0.979 176.036 176.870 0.241 0.000 0.998 175 L CA -0.322 54.723 54.840 0.342 0.000 0.817 175 L CB 2.051 44.337 42.059 0.378 0.000 1.338 175 L HN 0.736 nan 8.230 nan 0.000 0.414 176 S N 1.762 117.577 115.700 0.193 0.000 2.605 176 S HA 0.563 5.033 4.470 -0.000 0.000 0.308 176 S C -0.749 173.973 174.600 0.203 0.000 1.113 176 S CA -0.578 57.738 58.200 0.193 0.000 1.049 176 S CB 1.602 64.901 63.200 0.164 0.000 1.001 176 S HN 0.619 nan 8.310 nan 0.000 0.480 177 S N 2.479 118.338 115.700 0.264 0.000 2.451 177 S HA 0.701 5.171 4.470 -0.000 0.000 0.301 177 S C -0.644 174.257 174.600 0.502 0.000 1.116 177 S CA -0.333 58.090 58.200 0.373 0.000 1.093 177 S CB 0.773 64.222 63.200 0.415 0.000 1.017 177 S HN 0.805 nan 8.310 nan 0.000 0.482 178 T N 5.337 120.071 114.554 0.300 0.000 2.809 178 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 178 T C -1.044 173.542 174.700 -0.189 0.000 0.992 178 T CA -0.444 61.714 62.100 0.098 0.000 0.957 178 T CB 1.101 69.997 68.868 0.047 0.000 0.942 178 T HN 0.503 nan 8.240 nan 0.000 0.439 179 L N 4.013 124.879 121.223 -0.594 0.000 2.282 179 L HA 0.658 4.997 4.340 -0.000 0.000 0.288 179 L C -0.244 176.376 176.870 -0.416 0.000 1.033 179 L CA 0.211 54.587 54.840 -0.774 0.000 0.807 179 L CB 1.089 42.245 42.059 -1.505 0.000 1.209 179 L HN 0.629 nan 8.230 nan 0.000 0.423 180 T N 5.639 120.035 114.554 -0.263 0.000 2.885 180 T HA 0.864 5.213 4.350 -0.000 0.000 0.285 180 T C -1.001 173.630 174.700 -0.115 0.000 1.019 180 T CA -0.465 61.533 62.100 -0.170 0.000 1.010 180 T CB 1.551 70.350 68.868 -0.115 0.000 1.022 180 T HN 0.388 nan 8.240 nan 0.000 0.466 181 L N 1.285 122.454 121.223 -0.089 0.000 2.653 181 L HA 0.500 4.840 4.340 -0.000 0.000 0.257 181 L C 0.187 177.044 176.870 -0.022 0.000 0.969 181 L CA -0.947 53.880 54.840 -0.022 0.000 0.869 181 L CB 1.876 43.964 42.059 0.048 0.000 1.439 181 L HN 0.779 nan 8.230 nan 0.000 0.414 182 S N -0.324 115.383 115.700 0.011 0.000 2.603 182 S HA 0.240 4.709 4.470 -0.000 0.000 0.268 182 S C 0.970 175.594 174.600 0.041 0.000 1.317 182 S CA -0.243 57.963 58.200 0.009 0.000 1.012 182 S CB 0.949 64.158 63.200 0.015 0.000 0.926 182 S HN 0.758 nan 8.310 nan 0.000 0.539 183 K N 0.866 121.284 120.400 0.030 0.000 2.293 183 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 183 K C 1.763 178.430 176.600 0.111 0.000 1.045 183 K CA 1.332 57.661 56.287 0.072 0.000 0.933 183 K CB -0.767 31.760 32.500 0.044 0.000 0.736 183 K HN 0.735 nan 8.250 nan 0.000 0.463 184 A N 1.922 124.786 122.820 0.073 0.000 1.839 184 A HA -0.175 4.144 4.320 -0.000 0.000 0.213 184 A C 1.458 179.084 177.584 0.070 0.000 1.274 184 A CA 1.798 53.868 52.037 0.055 0.000 0.608 184 A CB -1.131 17.887 19.000 0.031 0.000 0.920 184 A HN 0.449 nan 8.150 nan 0.000 0.465 185 D N -1.467 118.974 120.400 0.068 0.000 2.339 185 D HA -0.319 4.321 4.640 -0.000 0.000 0.189 185 D C 1.596 177.987 176.300 0.152 0.000 1.022 185 D CA 2.358 56.408 54.000 0.083 0.000 0.884 185 D CB -0.518 40.367 40.800 0.141 0.000 0.916 185 D HN 0.563 nan 8.370 nan 0.000 0.453 186 Y N 1.349 121.706 120.300 0.094 0.000 2.053 186 Y HA -0.185 4.365 4.550 -0.000 0.000 0.277 186 Y C 1.141 177.145 175.900 0.173 0.000 1.159 186 Y CA 1.597 59.790 58.100 0.155 0.000 1.125 186 Y CB -0.238 38.240 38.460 0.029 0.000 0.969 186 Y HN -0.005 nan 8.280 nan 0.000 0.492 187 E N 0.784 121.031 120.200 0.079 0.000 2.888 187 E HA -0.051 4.298 4.350 -0.000 0.000 0.271 187 E C 0.894 177.443 176.600 -0.087 0.000 1.527 187 E CA 0.118 56.497 56.400 -0.036 0.000 1.700 187 E CB -0.186 29.552 29.700 0.062 0.000 1.410 187 E HN 0.407 nan 8.360 nan 0.000 0.445 188 K N 0.035 120.329 120.400 -0.175 0.000 2.588 188 K HA 0.057 4.376 4.320 -0.000 0.000 0.216 188 K C -0.232 176.084 176.600 -0.475 0.000 1.382 188 K CA -0.091 56.006 56.287 -0.317 0.000 1.008 188 K CB 0.757 33.015 32.500 -0.404 0.000 1.138 188 K HN 0.087 nan 8.250 nan 0.000 0.619 189 H N 0.016 119.033 119.070 -0.089 0.000 2.797 189 H HA 0.205 4.761 4.556 -0.000 0.000 0.372 189 H C -0.000 175.137 175.328 -0.318 0.000 1.168 189 H CA -0.503 55.416 56.048 -0.215 0.000 1.163 189 H CB 2.340 31.925 29.762 -0.296 0.000 1.778 189 H HN -0.085 nan 8.280 nan 0.000 0.551 190 K N 1.092 121.355 120.400 -0.228 0.000 2.102 190 K HA 0.117 4.437 4.320 -0.000 0.000 0.208 190 K C 0.235 176.578 176.600 -0.429 0.000 1.027 190 K CA 0.332 56.467 56.287 -0.254 0.000 0.958 190 K CB 0.351 32.754 32.500 -0.161 0.000 0.819 190 K HN 0.184 nan 8.250 nan 0.000 0.453 191 V N 1.739 121.361 119.914 -0.486 0.000 2.509 191 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 191 V C -1.696 173.944 176.094 -0.756 0.000 1.047 191 V CA -0.600 61.401 62.300 -0.499 0.000 0.952 191 V CB 0.744 32.402 31.823 -0.274 0.000 0.988 191 V HN 0.260 nan 8.190 nan 0.000 0.469 192 Y N 5.097 125.153 120.300 -0.407 0.000 2.326 192 Y HA 0.778 5.328 4.550 -0.000 0.000 0.329 192 Y C 0.324 176.221 175.900 -0.004 0.000 0.973 192 Y CA -0.169 57.806 58.100 -0.209 0.000 1.162 192 Y CB 1.911 40.159 38.460 -0.353 0.000 1.147 192 Y HN 0.900 nan 8.280 nan 0.000 0.456 193 A N 1.629 124.578 122.820 0.215 0.000 2.374 193 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 193 A C -1.231 176.372 177.584 0.031 0.000 1.094 193 A CA -0.709 51.402 52.037 0.122 0.000 0.765 193 A CB 1.146 20.154 19.000 0.014 0.000 1.268 193 A HN 0.847 nan 8.150 nan 0.000 0.438 194 c N 2.421 120.923 118.600 -0.163 0.000 2.301 194 c HA 0.556 5.126 4.570 -0.000 0.000 0.313 194 c C 0.082 173.974 174.090 -0.330 0.000 1.121 194 c CA -0.432 55.590 56.329 -0.510 0.000 1.507 194 c CB -1.276 40.860 42.510 -0.623 0.000 1.975 194 c HN 0.890 nan 8.230 nan 0.000 0.425 195 E N 4.341 124.375 120.200 -0.277 0.000 2.194 195 E HA 0.502 4.851 4.350 -0.000 0.000 0.284 195 E C -0.892 175.589 176.600 -0.198 0.000 1.035 195 E CA -0.179 56.109 56.400 -0.186 0.000 0.836 195 E CB 0.985 30.612 29.700 -0.121 0.000 1.070 195 E HN 0.625 nan 8.360 nan 0.000 0.401 196 V N 3.870 123.680 119.914 -0.173 0.000 2.667 196 V HA 0.422 4.541 4.120 -0.000 0.000 0.308 196 V C -0.154 175.872 176.094 -0.113 0.000 1.048 196 V CA -0.644 61.558 62.300 -0.164 0.000 0.928 196 V CB 2.119 33.827 31.823 -0.191 0.000 1.004 196 V HN 0.752 nan 8.190 nan 0.000 0.444 197 T N 3.184 117.681 114.554 -0.095 0.000 2.879 197 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 197 T C -1.145 173.546 174.700 -0.015 0.000 0.993 197 T CA -0.451 61.615 62.100 -0.056 0.000 0.975 197 T CB 1.188 70.021 68.868 -0.058 0.000 0.981 197 T HN 0.898 nan 8.240 nan 0.000 0.439 198 H N 0.522 119.527 119.070 -0.108 0.000 3.008 198 H HA 0.377 4.933 4.556 -0.000 0.000 0.354 198 H C 0.759 176.060 175.328 -0.045 0.000 1.252 198 H CA -0.586 55.403 56.048 -0.097 0.000 1.117 198 H CB 1.942 31.625 29.762 -0.130 0.000 1.857 198 H HN 0.522 nan 8.280 nan 0.000 0.547 199 Q N 1.494 120.911 119.800 -0.639 0.000 2.167 199 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 199 Q C 1.328 177.308 176.000 -0.032 0.000 0.970 199 Q CA 1.584 57.217 55.803 -0.284 0.000 0.855 199 Q CB -0.190 28.362 28.738 -0.310 0.000 0.911 199 Q HN 0.871 nan 8.270 nan 0.000 0.438 200 G N 0.047 108.977 108.800 0.217 0.000 2.848 200 G HA2 0.095 4.055 3.960 -0.000 0.000 0.208 200 G HA3 0.095 4.055 3.960 -0.000 0.000 0.208 200 G C 0.241 175.227 174.900 0.145 0.000 1.152 200 G CA -0.149 45.099 45.100 0.247 0.000 0.789 200 G HN 0.155 nan 8.290 nan 0.000 0.531 201 L N 1.500 122.792 121.223 0.116 0.000 2.287 201 L HA 0.202 4.542 4.340 -0.000 0.000 0.287 201 L C 1.731 178.612 176.870 0.018 0.000 1.022 201 L CA -0.603 54.266 54.840 0.049 0.000 0.814 201 L CB 1.926 44.004 42.059 0.031 0.000 1.217 201 L HN 0.188 nan 8.230 nan 0.000 0.420 202 S N 1.014 116.719 115.700 0.009 0.000 2.370 202 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 202 S C 0.763 175.357 174.600 -0.010 0.000 1.033 202 S CA 0.640 58.840 58.200 -0.001 0.000 1.011 202 S CB -0.086 63.113 63.200 -0.002 0.000 0.852 202 S HN 0.595 nan 8.310 nan 0.000 0.457 203 S N 1.297 116.988 115.700 -0.016 0.000 2.618 203 S HA 0.614 5.083 4.470 -0.000 0.000 0.277 203 S C -3.075 171.505 174.600 -0.033 0.000 1.138 203 S CA -1.369 56.816 58.200 -0.024 0.000 0.844 203 S CB 1.548 64.733 63.200 -0.025 0.000 1.127 203 S HN 0.062 nan 8.310 nan 0.000 0.474 204 P HA 0.178 nan 4.420 nan 0.000 0.263 204 P C -1.246 176.015 177.300 -0.065 0.000 1.195 204 P CA -0.089 62.979 63.100 -0.054 0.000 0.762 204 P CB 0.269 31.936 31.700 -0.055 0.000 0.799 205 V N 4.700 124.565 119.914 -0.082 0.000 2.383 205 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 205 V C 0.360 176.386 176.094 -0.114 0.000 1.036 205 V CA -0.003 62.240 62.300 -0.095 0.000 0.889 205 V CB 1.334 33.090 31.823 -0.111 0.000 0.985 205 V HN 0.507 nan 8.190 nan 0.000 0.459 206 T N 5.617 120.111 114.554 -0.100 0.000 2.797 206 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 206 T C -0.396 174.248 174.700 -0.093 0.000 0.991 206 T CA -0.860 61.179 62.100 -0.102 0.000 0.979 206 T CB 1.276 70.098 68.868 -0.077 0.000 0.943 206 T HN 0.373 nan 8.240 nan 0.000 0.444 207 K N 2.804 123.144 120.400 -0.100 0.000 2.358 207 K HA 0.669 4.989 4.320 -0.000 0.000 0.260 207 K C -0.447 176.167 176.600 0.025 0.000 0.956 207 K CA -0.597 55.652 56.287 -0.064 0.000 0.834 207 K CB 1.880 34.312 32.500 -0.114 0.000 1.102 207 K HN 0.849 nan 8.250 nan 0.000 0.431 208 S N 1.483 117.232 115.700 0.082 0.000 2.618 208 S HA 0.820 5.290 4.470 -0.000 0.000 0.277 208 S C -0.742 174.023 174.600 0.276 0.000 1.138 208 S CA -0.938 57.371 58.200 0.180 0.000 0.844 208 S CB 1.292 64.527 63.200 0.059 0.000 1.127 208 S HN 0.426 nan 8.310 nan 0.000 0.474 209 F N -0.932 119.098 119.950 0.134 0.000 2.613 209 F HA 0.706 5.233 4.527 -0.000 0.000 0.314 209 F C -1.131 174.765 175.800 0.161 0.000 1.075 209 F CA -1.176 56.906 58.000 0.136 0.000 0.945 209 F CB 1.067 40.165 39.000 0.163 0.000 1.310 209 F HN 0.512 nan 8.300 nan 0.000 0.467 210 N N 2.013 120.765 118.700 0.086 0.000 2.425 210 N HA 0.177 4.917 4.740 -0.000 0.000 0.268 210 N C -0.740 174.834 175.510 0.108 0.000 0.991 210 N CA -0.643 52.382 53.050 -0.042 0.000 0.931 210 N CB 1.841 40.334 38.487 0.011 0.000 1.130 210 N HN 0.595 nan 8.380 nan 0.000 0.493 211 R N 2.200 122.707 120.500 0.012 0.000 2.483 211 R HA 0.154 4.494 4.340 -0.000 0.000 0.329 211 R C 0.241 176.630 176.300 0.147 0.000 0.961 211 R CA 0.687 56.894 56.100 0.178 0.000 1.041 211 R CB -1.046 29.231 30.300 -0.038 0.000 0.930 211 R HN 0.862 nan 8.270 nan 0.000 0.413 212 G N 0.000 108.939 108.800 0.232 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.192 45.100 0.153 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925