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 2zeb_1_D DATA FIRST_RESID 1 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.126 176.117 0.016 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 2 V N 5.557 125.480 119.914 0.014 0.000 2.461 2 V HA 0.737 4.857 4.120 -0.000 0.000 0.275 2 V C 1.020 177.119 176.094 0.009 0.000 1.047 2 V CA 1.120 63.428 62.300 0.014 0.000 0.955 2 V CB 0.615 32.443 31.823 0.009 0.000 0.988 2 V HN 1.168 nan 8.190 nan 0.000 0.471 3 G N 4.144 112.953 108.800 0.014 0.000 2.553 3 G HA2 0.280 4.240 3.960 -0.000 0.000 0.242 3 G HA3 0.280 4.240 3.960 -0.000 0.000 0.242 3 G C 0.664 175.578 174.900 0.023 0.000 1.277 3 G CA -0.275 44.834 45.100 0.015 0.000 0.910 3 G HN 2.221 nan 8.290 nan 0.000 0.576 4 G N -0.828 107.991 108.800 0.032 0.000 2.574 4 G HA2 0.279 4.239 3.960 -0.000 0.000 0.286 4 G HA3 0.279 4.239 3.960 -0.000 0.000 0.286 4 G C 0.177 175.114 174.900 0.062 0.000 1.212 4 G CA 2.127 47.264 45.100 0.061 0.000 0.979 4 G HN 2.670 nan 8.290 nan 0.000 0.557 5 Q N -0.622 119.219 119.800 0.068 0.000 2.647 5 Q HA 0.479 4.819 4.340 -0.000 0.000 0.283 5 Q C -0.567 175.459 176.000 0.043 0.000 0.943 5 Q CA 0.103 55.942 55.803 0.060 0.000 0.813 5 Q CB 0.976 29.762 28.738 0.080 0.000 1.477 5 Q HN 1.028 nan 8.270 nan 0.000 0.393 6 E N 1.305 121.521 120.200 0.026 0.000 2.465 6 E HA 0.322 4.672 4.350 -0.000 0.000 0.260 6 E C -0.656 175.946 176.600 0.004 0.000 0.980 6 E CA 0.469 56.870 56.400 0.002 0.000 0.927 6 E CB 0.682 30.384 29.700 0.005 0.000 0.934 6 E HN 0.598 nan 8.360 nan 0.000 0.459 7 A N 5.538 128.351 122.820 -0.011 0.000 2.462 7 A HA 0.312 4.632 4.320 -0.000 0.000 0.243 7 A C -2.244 175.301 177.584 -0.066 0.000 1.076 7 A CA -1.251 50.800 52.037 0.024 0.000 0.773 7 A CB 0.078 19.145 19.000 0.112 0.000 1.010 7 A HN 0.580 nan 8.150 nan 0.000 0.493 8 P HA 0.211 nan 4.420 nan 0.000 0.275 8 P C 0.356 177.545 177.300 -0.185 0.000 1.228 8 P CA -0.378 62.634 63.100 -0.145 0.000 0.786 8 P CB 0.541 32.133 31.700 -0.179 0.000 0.927 9 R N 0.944 121.363 120.500 -0.135 0.000 2.249 9 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 9 R C 1.443 177.666 176.300 -0.128 0.000 1.121 9 R CA 1.653 57.682 56.100 -0.119 0.000 0.997 9 R CB -0.616 29.638 30.300 -0.077 0.000 0.867 9 R HN 0.561 nan 8.270 nan 0.000 0.465 10 S N -0.407 115.182 115.700 -0.186 0.000 2.577 10 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 10 S C 0.447 174.783 174.600 -0.441 0.000 0.962 10 S CA -0.335 57.736 58.200 -0.216 0.000 0.921 10 S CB 0.349 63.446 63.200 -0.172 0.000 0.789 10 S HN -0.034 nan 8.310 nan 0.000 0.497 11 K N 0.908 120.928 120.400 -0.634 0.000 2.166 11 K HA 0.269 4.589 4.320 -0.000 0.000 0.245 11 K C -0.762 175.131 176.600 -1.178 0.000 0.967 11 K CA -0.772 54.781 56.287 -1.224 0.000 0.863 11 K CB 0.781 32.225 32.500 -1.760 0.000 1.107 11 K HN 0.513 nan 8.250 nan 0.000 0.436 12 W N 0.926 121.591 121.300 -1.057 0.000 6.544 12 W HA -0.119 4.541 4.660 -0.000 0.000 0.423 12 W C -1.594 174.128 176.519 -1.328 0.000 1.688 12 W CA -0.627 55.773 57.345 -1.574 0.000 1.082 12 W CB -1.741 27.161 29.460 -0.930 0.000 2.917 12 W HN 0.505 nan 8.180 nan 0.000 1.481 13 P HA -0.146 nan 4.420 nan 0.000 0.234 13 P C 1.068 178.132 177.300 -0.394 0.000 1.167 13 P CA 1.811 64.525 63.100 -0.643 0.000 0.763 13 P CB -0.244 31.004 31.700 -0.754 0.000 0.835 14 W N -0.761 120.497 121.300 -0.069 0.000 3.290 14 W HA 0.399 5.059 4.660 -0.000 0.000 0.287 14 W C 0.533 177.076 176.519 0.039 0.000 1.288 14 W CA -0.663 56.681 57.345 -0.001 0.000 1.725 14 W CB -1.429 28.047 29.460 0.027 0.000 1.103 14 W HN -0.156 nan 8.180 nan 0.000 0.670 15 Q N 2.974 122.780 119.800 0.009 0.000 2.311 15 Q HA 0.327 4.667 4.340 -0.000 0.000 0.272 15 Q C -0.215 175.907 176.000 0.203 0.000 1.012 15 Q CA -0.120 55.759 55.803 0.126 0.000 0.891 15 Q CB 1.144 29.854 28.738 -0.047 0.000 1.201 15 Q HN 0.258 nan 8.270 nan 0.000 0.391 16 V N 0.774 120.834 119.914 0.243 0.000 3.001 16 V HA 0.854 4.974 4.120 -0.000 0.000 0.314 16 V C -0.816 175.443 176.094 0.274 0.000 1.099 16 V CA -0.659 61.771 62.300 0.217 0.000 0.989 16 V CB 2.109 34.007 31.823 0.125 0.000 1.040 16 V HN 0.734 nan 8.190 nan 0.000 0.434 17 S N 3.089 118.870 115.700 0.135 0.000 2.454 17 S HA 0.724 5.194 4.470 -0.000 0.000 0.306 17 S C -0.715 173.828 174.600 -0.096 0.000 1.100 17 S CA -0.766 57.478 58.200 0.073 0.000 1.087 17 S CB 0.768 63.863 63.200 -0.175 0.000 1.019 17 S HN 0.816 nan 8.310 nan 0.000 0.480 18 L N 5.314 126.344 121.223 -0.321 0.000 2.289 18 L HA 0.622 4.962 4.340 -0.000 0.000 0.285 18 L C 0.157 176.809 176.870 -0.364 0.000 1.049 18 L CA -0.866 53.704 54.840 -0.449 0.000 0.804 18 L CB 0.840 42.382 42.059 -0.861 0.000 1.195 18 L HN 0.519 nan 8.230 nan 0.000 0.428 19 R N 2.794 123.339 120.500 0.075 0.000 2.494 19 R HA 0.564 4.904 4.340 -0.000 0.000 0.305 19 R C -0.869 175.814 176.300 0.639 0.000 0.959 19 R CA -0.756 55.564 56.100 0.367 0.000 0.864 19 R CB 2.449 32.965 30.300 0.360 0.000 1.159 19 R HN 0.365 nan 8.270 nan 0.000 0.446 20 V N 2.579 122.807 119.914 0.523 0.000 2.547 20 V HA 0.263 4.383 4.120 -0.000 0.000 0.299 20 V C -0.523 175.522 176.094 -0.082 0.000 1.040 20 V CA -0.825 61.617 62.300 0.236 0.000 0.913 20 V CB 1.508 33.253 31.823 -0.129 0.000 0.992 20 V HN 0.850 nan 8.190 nan 0.000 0.449 21 H N 4.698 123.458 119.070 -0.517 0.000 2.848 21 H HA 0.628 5.184 4.556 -0.000 0.000 0.317 21 H C 0.243 175.168 175.328 -0.672 0.000 1.046 21 H CA 1.024 56.357 56.048 -1.193 0.000 1.470 21 H CB 0.790 29.867 29.762 -1.142 0.000 1.483 21 H HN 0.938 nan 8.280 nan 0.000 0.548 22 G N 3.763 111.847 108.800 -1.193 0.000 2.896 22 G HA2 0.122 4.082 3.960 -0.000 0.000 0.247 22 G HA3 0.122 4.082 3.960 -0.000 0.000 0.247 22 G C -1.745 172.701 174.900 -0.756 0.000 1.187 22 G CA -0.540 44.053 45.100 -0.845 0.000 0.837 22 G HN 0.502 nan 8.290 nan 0.000 0.559 23 P HA 0.054 nan 4.420 nan 0.000 0.221 23 P C -0.312 176.932 177.300 -0.092 0.000 1.145 23 P CA 1.327 64.301 63.100 -0.209 0.000 0.795 23 P CB -0.157 31.505 31.700 -0.062 0.000 0.775 24 Y N -4.884 115.222 120.300 -0.323 0.000 2.670 24 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 24 Y C -1.344 174.392 175.900 -0.272 0.000 1.185 24 Y CA -2.490 55.453 58.100 -0.261 0.000 1.053 24 Y CB -0.133 38.188 38.460 -0.232 0.000 1.298 24 Y HN -0.312 nan 8.280 nan 0.000 0.459 25 W N 3.860 125.117 121.300 -0.071 0.000 2.351 25 W HA 0.395 5.055 4.660 -0.000 0.000 0.421 25 W C 0.111 176.583 176.519 -0.077 0.000 1.000 25 W CA -0.223 57.081 57.345 -0.069 0.000 1.610 25 W CB 0.587 30.089 29.460 0.069 0.000 1.700 25 W HN 0.460 nan 8.180 nan 0.000 0.351 26 M N 3.028 122.510 119.600 -0.197 0.000 2.211 26 M HA 0.158 4.638 4.480 -0.000 0.000 0.356 26 M C 0.301 176.748 176.300 0.245 0.000 1.216 26 M CA -0.619 54.596 55.300 -0.141 0.000 1.134 26 M CB 0.542 32.800 32.600 -0.571 0.000 1.564 26 M HN 0.360 nan 8.290 nan 0.000 0.463 27 H N 4.566 123.799 119.070 0.271 0.000 2.964 27 H HA 0.105 4.661 4.556 -0.000 0.000 0.328 27 H C -0.277 175.156 175.328 0.174 0.000 1.030 27 H CA 0.957 57.063 56.048 0.098 0.000 1.445 27 H CB 0.353 30.057 29.762 -0.096 0.000 1.449 27 H HN 0.619 nan 8.280 nan 0.000 0.581 28 F N 1.000 120.670 119.950 -0.467 0.000 2.876 28 F HA 0.434 4.961 4.527 -0.000 0.000 0.344 28 F C -0.568 175.052 175.800 -0.301 0.000 1.029 28 F CA -0.666 57.185 58.000 -0.247 0.000 1.154 28 F CB 0.086 39.018 39.000 -0.113 0.000 1.040 28 F HN 0.464 nan 8.300 nan 0.000 0.576 29 c N 0.593 118.497 118.600 -1.159 0.000 3.307 29 c HA 0.743 5.313 4.570 -0.000 0.000 0.333 29 c C 0.526 174.339 174.090 -0.461 0.000 1.291 29 c CA -0.570 55.381 56.329 -0.631 0.000 1.273 29 c CB 1.154 43.302 42.510 -0.603 0.000 1.580 29 c HN 0.710 nan 8.230 nan 0.000 0.481 30 G N 0.043 108.809 108.800 -0.057 0.000 2.521 30 G HA2 0.822 4.782 3.960 -0.000 0.000 0.323 30 G HA3 0.822 4.782 3.960 -0.000 0.000 0.323 30 G C -0.274 174.627 174.900 0.003 0.000 1.211 30 G CA 0.219 45.381 45.100 0.103 0.000 0.979 30 G HN 1.382 nan 8.290 nan 0.000 0.490 31 G N -1.446 107.397 108.800 0.071 0.000 2.645 31 G HA2 0.668 4.628 3.960 -0.000 0.000 0.292 31 G HA3 0.668 4.628 3.960 -0.000 0.000 0.292 31 G C -0.850 174.128 174.900 0.131 0.000 1.415 31 G CA 0.301 45.440 45.100 0.064 0.000 0.785 31 G HN 1.461 nan 8.290 nan 0.000 0.483 32 S N -1.222 114.562 115.700 0.140 0.000 2.570 32 S HA 0.695 5.164 4.470 -0.000 0.000 0.286 32 S C -1.182 173.537 174.600 0.198 0.000 1.099 32 S CA -0.699 57.624 58.200 0.205 0.000 0.913 32 S CB 1.989 65.290 63.200 0.168 0.000 1.085 32 S HN 0.940 nan 8.310 nan 0.000 0.480 33 L N 2.896 124.270 121.223 0.252 0.000 2.283 33 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 33 L C 0.507 177.516 176.870 0.231 0.000 1.073 33 L CA -0.266 54.715 54.840 0.234 0.000 0.822 33 L CB 0.232 42.429 42.059 0.230 0.000 1.186 33 L HN 0.840 nan 8.230 nan 0.000 0.436 34 I N 1.125 121.835 120.570 0.234 0.000 4.139 34 I HA 0.340 4.510 4.170 -0.000 0.000 0.335 34 I C 0.152 176.442 176.117 0.288 0.000 1.327 34 I CA -0.155 61.271 61.300 0.210 0.000 1.112 34 I CB 0.048 38.154 38.000 0.176 0.000 1.058 34 I HN 0.520 nan 8.210 nan 0.000 0.396 35 H N 1.309 120.513 119.070 0.222 0.000 3.079 35 H HA 0.297 4.853 4.556 -0.000 0.000 0.356 35 H C -2.741 172.722 175.328 0.225 0.000 1.221 35 H CA -1.090 55.101 56.048 0.238 0.000 1.185 35 H CB 2.530 32.488 29.762 0.327 0.000 1.882 35 H HN -0.304 nan 8.280 nan 0.000 0.543 36 P HA -0.078 nan 4.420 nan 0.000 0.223 36 P C 0.807 178.196 177.300 0.149 0.000 1.144 36 P CA 1.291 64.384 63.100 -0.012 0.000 0.783 36 P CB 0.301 31.918 31.700 -0.139 0.000 0.771 37 Q N -3.097 116.978 119.800 0.459 0.000 2.189 37 Q HA 0.103 4.443 4.340 -0.000 0.000 0.223 37 Q C -0.747 175.133 176.000 -0.200 0.000 0.828 37 Q CA -0.156 55.731 55.803 0.140 0.000 0.967 37 Q CB 0.433 29.225 28.738 0.089 0.000 1.139 37 Q HN 0.158 nan 8.270 nan 0.000 0.497 38 W N 0.472 121.908 121.300 0.226 0.000 2.819 38 W HA 0.493 5.153 4.660 0.000 0.000 0.337 38 W C -0.763 175.820 176.519 0.107 0.000 1.077 38 W CA -0.866 56.542 57.345 0.105 0.000 1.226 38 W CB 1.582 31.069 29.460 0.045 0.000 1.419 38 W HN -0.209 nan 8.180 nan 0.000 0.502 39 V N 1.855 121.936 119.914 0.279 0.000 2.540 39 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 39 V C -0.948 175.261 176.094 0.191 0.000 1.035 39 V CA -1.220 61.199 62.300 0.199 0.000 0.873 39 V CB 1.548 33.438 31.823 0.113 0.000 0.992 39 V HN 0.602 nan 8.190 nan 0.000 0.428 40 L N 3.914 125.235 121.223 0.162 0.000 2.289 40 L HA 0.771 5.111 4.340 -0.000 0.000 0.285 40 L C 0.156 177.076 176.870 0.083 0.000 1.049 40 L CA 0.419 55.339 54.840 0.133 0.000 0.804 40 L CB 1.760 43.892 42.059 0.121 0.000 1.195 40 L HN 1.129 nan 8.230 nan 0.000 0.428 41 T N 2.661 117.244 114.554 0.049 0.000 2.671 41 T HA 0.656 5.006 4.350 -0.000 0.000 0.300 41 T C -1.173 173.482 174.700 -0.075 0.000 1.238 41 T CA -0.111 61.979 62.100 -0.016 0.000 1.020 41 T CB 1.571 70.413 68.868 -0.043 0.000 1.503 41 T HN 0.671 nan 8.240 nan 0.000 0.497 42 A N 0.595 123.314 122.820 -0.168 0.000 2.327 42 A HA 0.723 5.043 4.320 -0.000 0.000 0.283 42 A C 1.509 178.849 177.584 -0.405 0.000 1.127 42 A CA 0.271 52.135 52.037 -0.288 0.000 0.810 42 A CB 0.280 19.054 19.000 -0.378 0.000 1.066 42 A HN 1.192 nan 8.150 nan 0.000 0.492 43 A N 1.211 123.690 122.820 -0.568 0.000 1.940 43 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 43 A C 1.807 178.932 177.584 -0.765 0.000 1.176 43 A CA 1.903 53.447 52.037 -0.822 0.000 0.631 43 A CB -1.084 17.005 19.000 -1.519 0.000 0.814 43 A HN 1.111 nan 8.150 nan 0.000 0.446 44 H N -1.909 116.795 119.070 -0.610 0.000 2.545 44 H HA -0.054 4.502 4.556 -0.000 0.000 0.282 44 H C 1.758 177.105 175.328 0.031 0.000 1.020 44 H CA 1.245 57.278 56.048 -0.025 0.000 1.243 44 H CB -0.660 29.223 29.762 0.201 0.000 1.377 44 H HN 0.430 nan 8.280 nan 0.000 0.581 45 c N 1.253 119.628 118.600 -0.376 0.000 2.446 45 c HA -0.001 4.569 4.570 -0.000 0.000 0.279 45 c C 2.268 176.439 174.090 0.135 0.000 1.366 45 c CA 0.902 57.207 56.329 -0.039 0.000 1.763 45 c CB -0.446 42.013 42.510 -0.086 0.000 1.929 45 c HN 0.723 nan 8.230 nan 0.000 0.509 46 V N -2.815 117.115 119.914 0.027 0.000 3.261 46 V HA 0.656 4.776 4.120 -0.000 0.000 0.330 46 V C 0.283 176.399 176.094 0.037 0.000 1.461 46 V CA 0.448 62.776 62.300 0.047 0.000 1.127 46 V CB -0.363 31.501 31.823 0.067 0.000 1.044 46 V HN 0.314 nan 8.190 nan 0.000 0.499 47 G N 0.398 109.239 108.800 0.069 0.000 2.663 47 G HA2 0.649 4.609 3.960 -0.000 0.000 0.299 47 G HA3 0.649 4.609 3.960 -0.000 0.000 0.299 47 G C -2.813 172.241 174.900 0.258 0.000 1.372 47 G CA -0.354 44.844 45.100 0.164 0.000 0.781 47 G HN -0.042 nan 8.290 nan 0.000 0.491 48 P HA 0.123 nan 4.420 nan 0.000 0.240 48 P C -0.026 177.364 177.300 0.150 0.000 1.190 48 P CA 0.246 63.486 63.100 0.233 0.000 0.781 48 P CB -0.010 31.749 31.700 0.098 0.000 0.931 49 D N 0.670 121.126 120.400 0.093 0.000 2.390 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 49 D C -0.003 176.331 176.300 0.057 0.000 1.144 49 D CA -0.387 53.653 54.000 0.067 0.000 0.880 49 D CB 1.352 42.174 40.800 0.036 0.000 1.182 49 D HN -0.158 nan 8.370 nan 0.000 0.451 50 V N 2.747 122.694 119.914 0.055 0.000 2.655 50 V HA 0.013 4.133 4.120 -0.000 0.000 0.300 50 V C 0.809 176.918 176.094 0.026 0.000 1.044 50 V CA 0.281 62.609 62.300 0.046 0.000 1.095 50 V CB 0.201 32.052 31.823 0.046 0.000 0.952 50 V HN 0.510 nan 8.190 nan 0.000 0.485 51 K N 2.517 122.930 120.400 0.022 0.000 2.313 51 K HA 0.450 4.770 4.320 -0.000 0.000 0.235 51 K C -0.699 175.910 176.600 0.015 0.000 1.035 51 K CA -0.931 55.361 56.287 0.007 0.000 0.868 51 K CB 0.979 33.473 32.500 -0.009 0.000 1.232 51 K HN 0.613 nan 8.250 nan 0.000 0.459 52 D N 1.362 121.768 120.400 0.011 0.000 2.277 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.249 52 D C 0.935 177.254 176.300 0.032 0.000 1.134 52 D CA -0.035 53.975 54.000 0.016 0.000 0.863 52 D CB 0.870 41.675 40.800 0.007 0.000 1.143 52 D HN 0.437 nan 8.370 nan 0.000 0.458 53 L N 3.402 124.643 121.223 0.030 0.000 2.042 53 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 53 L C 2.446 179.351 176.870 0.058 0.000 1.076 53 L CA 1.367 56.230 54.840 0.038 0.000 0.749 53 L CB -0.659 41.410 42.059 0.017 0.000 0.893 53 L HN 0.486 nan 8.230 nan 0.000 0.432 54 A N 0.437 123.285 122.820 0.046 0.000 1.958 54 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 54 A C 2.245 179.917 177.584 0.147 0.000 1.178 54 A CA 2.008 54.081 52.037 0.060 0.000 0.642 54 A CB -0.634 18.373 19.000 0.011 0.000 0.816 54 A HN 0.446 nan 8.150 nan 0.000 0.453 55 A N -1.950 120.947 122.820 0.129 0.000 2.302 55 A HA 0.498 4.818 4.320 -0.000 0.000 0.219 55 A C 0.345 178.150 177.584 0.367 0.000 1.243 55 A CA 0.197 52.342 52.037 0.181 0.000 0.856 55 A CB -0.425 18.607 19.000 0.054 0.000 0.893 55 A HN 0.718 nan 8.150 nan 0.000 0.491 56 L N -0.904 120.544 121.223 0.374 0.000 2.408 56 L HA 0.894 5.233 4.340 -0.000 0.000 0.268 56 L C -0.881 176.084 176.870 0.157 0.000 0.986 56 L CA -0.651 54.395 54.840 0.344 0.000 0.820 56 L CB 1.867 44.048 42.059 0.203 0.000 1.303 56 L HN 0.103 nan 8.230 nan 0.000 0.411 57 R N 2.102 122.639 120.500 0.062 0.000 2.808 57 R HA 0.867 5.207 4.340 -0.000 0.000 0.272 57 R C -1.736 174.501 176.300 -0.106 0.000 0.995 57 R CA -0.676 55.291 56.100 -0.223 0.000 0.917 57 R CB 2.434 32.281 30.300 -0.755 0.000 1.217 57 R HN 0.454 nan 8.270 nan 0.000 0.471 58 V N 2.001 121.834 119.914 -0.134 0.000 2.604 58 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 58 V C -0.923 175.113 176.094 -0.098 0.000 1.043 58 V CA -0.716 61.531 62.300 -0.088 0.000 0.888 58 V CB 1.863 33.652 31.823 -0.057 0.000 0.995 58 V HN 0.649 nan 8.190 nan 0.000 0.429 59 Q N 3.951 123.705 119.800 -0.077 0.000 2.331 59 Q HA 0.628 4.968 4.340 -0.000 0.000 0.267 59 Q C -1.139 174.844 176.000 -0.029 0.000 1.006 59 Q CA -0.278 55.479 55.803 -0.077 0.000 0.818 59 Q CB 1.607 30.274 28.738 -0.119 0.000 1.276 59 Q HN 0.669 nan 8.270 nan 0.000 0.450 60 L N 1.818 123.035 121.223 -0.009 0.000 2.479 60 L HA 0.438 4.778 4.340 -0.000 0.000 0.248 60 L C 0.438 177.343 176.870 0.057 0.000 1.205 60 L CA -0.973 53.887 54.840 0.034 0.000 0.817 60 L CB 0.203 42.279 42.059 0.029 0.000 1.162 60 L HN 0.679 nan 8.230 nan 0.000 0.486 61 R N 1.457 122.005 120.500 0.080 0.000 2.485 61 R HA -0.029 4.311 4.340 -0.000 0.000 0.304 61 R C -0.844 175.510 176.300 0.089 0.000 0.934 61 R CA 0.915 57.080 56.100 0.109 0.000 1.102 61 R CB -0.162 30.146 30.300 0.012 0.000 0.906 61 R HN 0.498 nan 8.270 nan 0.000 0.407 62 E N 2.925 123.226 120.200 0.169 0.000 2.317 62 E HA 0.055 4.405 4.350 -0.000 0.000 0.270 62 E C -0.475 176.246 176.600 0.201 0.000 0.885 62 E CA -0.861 55.608 56.400 0.114 0.000 0.760 62 E CB 1.984 31.690 29.700 0.010 0.000 1.227 62 E HN 0.595 nan 8.360 nan 0.000 0.434 63 Q N 0.846 120.688 119.800 0.070 0.000 2.269 63 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 63 Q C -0.476 175.414 176.000 -0.183 0.000 0.946 63 Q CA 1.496 57.255 55.803 -0.074 0.000 0.877 63 Q CB 0.314 28.935 28.738 -0.195 0.000 0.963 63 Q HN 0.458 nan 8.270 nan 0.000 0.472 64 H N -0.648 118.541 119.070 0.198 0.000 3.013 64 H HA 0.340 4.896 4.556 -0.000 0.000 0.326 64 H C -1.093 174.371 175.328 0.227 0.000 0.973 64 H CA -0.664 55.522 56.048 0.230 0.000 1.369 64 H CB 1.038 30.837 29.762 0.063 0.000 1.598 64 H HN 0.056 nan 8.280 nan 0.000 0.518 65 L N 3.981 125.253 121.223 0.081 0.000 2.593 65 L HA -0.247 4.093 4.340 -0.000 0.000 0.287 65 L C 0.214 176.943 176.870 -0.234 0.000 1.243 65 L CA 0.853 55.353 54.840 -0.567 0.000 0.890 65 L CB -0.034 41.249 42.059 -1.295 0.000 1.134 65 L HN 0.948 nan 8.230 nan 0.000 0.502 66 Y N 0.345 120.597 120.300 -0.080 0.000 4.539 66 Y HA -0.380 4.170 4.550 -0.000 0.000 0.310 66 Y C 1.172 176.975 175.900 -0.161 0.000 1.063 66 Y CA 1.224 59.236 58.100 -0.146 0.000 1.767 66 Y CB -2.198 36.098 38.460 -0.273 0.000 0.963 66 Y HN 0.502 nan 8.280 nan 0.000 0.425 67 Y N 0.077 120.476 120.300 0.164 0.000 2.184 67 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 67 Y C 1.674 177.620 175.900 0.077 0.000 1.129 67 Y CA 1.863 60.038 58.100 0.124 0.000 1.144 67 Y CB 0.056 38.587 38.460 0.118 0.000 0.995 67 Y HN 0.108 nan 8.280 nan 0.000 0.513 68 Q N 1.116 121.029 119.800 0.187 0.000 2.490 68 Q HA 0.147 4.487 4.340 -0.000 0.000 0.397 68 Q C -1.239 174.792 176.000 0.053 0.000 0.937 68 Q CA -0.126 55.738 55.803 0.101 0.000 1.108 68 Q CB 0.198 28.986 28.738 0.082 0.000 1.336 68 Q HN 0.300 nan 8.270 nan 0.000 0.410 69 D N 1.645 122.074 120.400 0.048 0.000 2.455 69 D HA 0.040 4.680 4.640 -0.000 0.000 0.241 69 D C 0.123 176.418 176.300 -0.009 0.000 1.138 69 D CA 0.667 54.677 54.000 0.016 0.000 0.877 69 D CB 0.717 41.544 40.800 0.045 0.000 1.187 69 D HN 0.085 nan 8.370 nan 0.000 0.451 70 Q N 1.927 121.704 119.800 -0.038 0.000 3.300 70 Q HA 0.242 4.581 4.340 -0.000 0.000 0.271 70 Q C -0.609 175.335 176.000 -0.093 0.000 0.926 70 Q CA -0.368 55.404 55.803 -0.052 0.000 0.788 70 Q CB 0.789 29.508 28.738 -0.031 0.000 1.385 70 Q HN 0.330 nan 8.270 nan 0.000 0.424 71 L N 2.039 123.172 121.223 -0.150 0.000 2.490 71 L HA 0.177 4.517 4.340 -0.000 0.000 0.274 71 L C -0.211 176.531 176.870 -0.212 0.000 1.201 71 L CA 0.378 55.073 54.840 -0.242 0.000 0.869 71 L CB 0.196 41.978 42.059 -0.463 0.000 1.123 71 L HN 0.318 nan 8.230 nan 0.000 0.484 72 L N 5.765 126.874 121.223 -0.190 0.000 2.333 72 L HA 0.497 4.837 4.340 -0.000 0.000 0.280 72 L C -2.102 174.672 176.870 -0.161 0.000 1.004 72 L CA -1.975 52.777 54.840 -0.145 0.000 0.820 72 L CB 1.846 43.848 42.059 -0.096 0.000 1.247 72 L HN 0.391 nan 8.230 nan 0.000 0.416 73 P HA 0.148 nan 4.420 nan 0.000 0.274 73 P C -0.929 176.313 177.300 -0.097 0.000 1.237 73 P CA -0.273 62.754 63.100 -0.121 0.000 0.793 73 P CB 1.909 33.551 31.700 -0.096 0.000 0.977 74 V N -0.475 119.392 119.914 -0.078 0.000 2.680 74 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 74 V C 0.935 176.982 176.094 -0.078 0.000 1.052 74 V CA -0.018 62.229 62.300 -0.088 0.000 0.908 74 V CB 1.634 33.414 31.823 -0.072 0.000 1.001 74 V HN 0.659 nan 8.190 nan 0.000 0.431 75 S N 4.188 119.822 115.700 -0.110 0.000 2.483 75 S HA 0.416 4.886 4.470 -0.000 0.000 0.221 75 S C 0.788 175.343 174.600 -0.074 0.000 1.030 75 S CA -0.229 57.919 58.200 -0.086 0.000 0.925 75 S CB -0.006 63.133 63.200 -0.101 0.000 0.795 75 S HN 0.823 nan 8.310 nan 0.000 0.511 76 R N 0.105 120.540 120.500 -0.108 0.000 2.651 76 R HA 0.598 4.938 4.340 -0.000 0.000 0.278 76 R C -1.720 174.557 176.300 -0.038 0.000 1.010 76 R CA -0.481 55.582 56.100 -0.062 0.000 0.896 76 R CB 1.936 32.204 30.300 -0.054 0.000 1.211 76 R HN 0.254 nan 8.270 nan 0.000 0.456 77 I N 4.873 125.448 120.570 0.008 0.000 2.411 77 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 77 I C -0.486 175.655 176.117 0.040 0.000 1.012 77 I CA -0.608 60.711 61.300 0.032 0.000 1.119 77 I CB 1.625 39.648 38.000 0.039 0.000 1.261 77 I HN 0.392 nan 8.210 nan 0.000 0.448 78 I N 6.867 127.460 120.570 0.040 0.000 2.378 78 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 78 I C -0.524 175.698 176.117 0.175 0.000 0.992 78 I CA -0.889 60.420 61.300 0.015 0.000 1.154 78 I CB 2.046 39.856 38.000 -0.315 0.000 1.315 78 I HN 0.150 nan 8.210 nan 0.000 0.448 79 V N 4.764 124.798 119.914 0.200 0.000 2.540 79 V HA 0.253 4.372 4.120 -0.000 0.000 0.302 79 V C 0.135 176.316 176.094 0.146 0.000 1.035 79 V CA -0.786 61.602 62.300 0.145 0.000 0.873 79 V CB 1.592 33.460 31.823 0.075 0.000 0.992 79 V HN 0.650 nan 8.190 nan 0.000 0.428 80 H N 8.112 127.007 119.070 -0.291 0.000 3.125 80 H HA 0.034 4.590 4.556 -0.000 0.000 0.310 80 H C -1.548 173.699 175.328 -0.135 0.000 0.980 80 H CA -0.808 54.883 56.048 -0.596 0.000 1.422 80 H CB 1.707 30.820 29.762 -1.081 0.000 1.432 80 H HN 0.396 nan 8.280 nan 0.000 0.577 81 P HA -0.108 nan 4.420 nan 0.000 0.230 81 P C 1.072 178.488 177.300 0.193 0.000 1.158 81 P CA 0.776 63.924 63.100 0.080 0.000 0.769 81 P CB 0.393 32.110 31.700 0.028 0.000 0.807 82 Q N -1.104 118.939 119.800 0.404 0.000 2.444 82 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 82 Q C 0.084 176.207 176.000 0.205 0.000 0.948 82 Q CA -0.119 55.855 55.803 0.286 0.000 0.946 82 Q CB -0.651 28.270 28.738 0.306 0.000 1.027 82 Q HN 0.126 nan 8.270 nan 0.000 0.513 83 F N 0.101 120.093 119.950 0.070 0.000 2.420 83 F HA 0.222 4.749 4.527 -0.000 0.000 0.352 83 F C 0.118 175.987 175.800 0.114 0.000 1.108 83 F CA -0.302 57.708 58.000 0.018 0.000 1.162 83 F CB 0.668 39.642 39.000 -0.044 0.000 1.118 83 F HN 0.055 nan 8.300 nan 0.000 0.510 84 Y N 3.196 122.952 120.300 -0.906 0.000 2.784 84 Y HA 0.230 4.780 4.550 -0.000 0.000 0.267 84 Y C 0.324 175.482 175.900 -1.237 0.000 1.117 84 Y CA 0.909 58.476 58.100 -0.889 0.000 1.231 84 Y CB 0.202 38.427 38.460 -0.392 0.000 1.441 84 Y HN 0.573 nan 8.280 nan 0.000 0.469 85 T N -2.078 111.852 114.554 -1.040 0.000 2.901 85 T HA 0.639 4.989 4.350 -0.000 0.000 0.293 85 T C 0.953 175.404 174.700 -0.414 0.000 1.084 85 T CA -0.326 61.313 62.100 -0.769 0.000 1.008 85 T CB 1.560 70.136 68.868 -0.486 0.000 1.170 85 T HN 0.212 nan 8.240 nan 0.000 0.509 86 A N 0.563 123.261 122.820 -0.203 0.000 1.940 86 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 86 A C 2.167 179.419 177.584 -0.554 0.000 1.176 86 A CA 1.753 53.689 52.037 -0.168 0.000 0.631 86 A CB -1.054 17.795 19.000 -0.252 0.000 0.814 86 A HN 0.810 nan 8.150 nan 0.000 0.446 87 Q N -0.276 119.046 119.800 -0.797 0.000 2.172 87 Q HA 0.076 4.416 4.340 -0.000 0.000 0.200 87 Q C 1.828 177.606 176.000 -0.369 0.000 0.964 87 Q CA 1.246 56.525 55.803 -0.873 0.000 0.855 87 Q CB -0.331 27.914 28.738 -0.822 0.000 0.918 87 Q HN 0.766 nan 8.270 nan 0.000 0.444 88 I N -0.909 119.501 120.570 -0.268 0.000 2.500 88 I HA 0.034 4.204 4.170 -0.000 0.000 0.252 88 I C 1.089 177.160 176.117 -0.078 0.000 1.142 88 I CA 0.706 61.920 61.300 -0.143 0.000 1.451 88 I CB -0.270 37.656 38.000 -0.124 0.000 1.093 88 I HN 0.297 nan 8.210 nan 0.000 0.430 89 G N -0.064 108.704 108.800 -0.053 0.000 2.409 89 G HA2 0.142 4.102 3.960 -0.000 0.000 0.421 89 G HA3 0.142 4.102 3.960 -0.000 0.000 0.421 89 G C 0.290 175.224 174.900 0.058 0.000 1.259 89 G CA -0.408 44.703 45.100 0.018 0.000 1.011 89 G HN 0.878 nan 8.290 nan 0.000 0.497 90 A N -1.295 121.498 122.820 -0.044 0.000 2.832 90 A HA -0.097 4.223 4.320 -0.000 0.000 0.280 90 A C 0.662 178.054 177.584 -0.320 0.000 1.464 90 A CA 2.085 53.900 52.037 -0.369 0.000 0.804 90 A CB -1.640 17.124 19.000 -0.394 0.000 1.020 90 A HN 2.214 nan 8.150 nan 0.000 0.563 91 D N 0.031 120.338 120.400 -0.156 0.000 2.545 91 D HA 0.500 5.140 4.640 -0.000 0.000 0.227 91 D C -0.228 175.856 176.300 -0.360 0.000 1.150 91 D CA 0.674 54.542 54.000 -0.219 0.000 1.046 91 D CB -0.447 40.407 40.800 0.090 0.000 1.098 91 D HN 0.733 nan 8.370 nan 0.000 0.502 92 I N 0.898 121.159 120.570 -0.515 0.000 2.743 92 I HA 0.604 4.774 4.170 -0.000 0.000 0.292 92 I C -1.791 174.156 176.117 -0.285 0.000 1.343 92 I CA -0.435 60.643 61.300 -0.369 0.000 1.038 92 I CB 1.569 39.306 38.000 -0.439 0.000 1.311 92 I HN 0.213 nan 8.210 nan 0.000 0.426 93 A N 7.016 129.801 122.820 -0.060 0.000 2.569 93 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 93 A C -2.050 175.667 177.584 0.223 0.000 1.136 93 A CA -0.648 51.463 52.037 0.123 0.000 0.710 93 A CB 1.825 20.815 19.000 -0.015 0.000 1.303 93 A HN 0.626 nan 8.150 nan 0.000 0.413 94 L N 0.415 121.778 121.223 0.233 0.000 2.381 94 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 94 L C -1.508 175.476 176.870 0.191 0.000 0.997 94 L CA -0.879 54.084 54.840 0.205 0.000 0.818 94 L CB 1.904 44.036 42.059 0.120 0.000 1.310 94 L HN 0.461 nan 8.230 nan 0.000 0.416 95 L N 2.591 123.928 121.223 0.189 0.000 2.325 95 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 95 L C -0.012 176.790 176.870 -0.114 0.000 1.004 95 L CA -0.264 54.605 54.840 0.050 0.000 0.823 95 L CB 1.471 43.543 42.059 0.022 0.000 1.236 95 L HN 0.535 nan 8.230 nan 0.000 0.415 96 E N 3.720 123.675 120.200 -0.409 0.000 2.152 96 E HA 0.314 4.664 4.350 -0.000 0.000 0.285 96 E C -0.700 175.611 176.600 -0.482 0.000 1.043 96 E CA -0.524 55.315 56.400 -0.935 0.000 0.839 96 E CB 0.696 29.716 29.700 -1.134 0.000 1.069 96 E HN 0.484 nan 8.360 nan 0.000 0.399 97 L N 4.129 125.102 121.223 -0.418 0.000 2.456 97 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 97 L C 1.673 178.408 176.870 -0.226 0.000 1.189 97 L CA 0.211 54.911 54.840 -0.234 0.000 0.846 97 L CB 0.453 42.420 42.059 -0.152 0.000 1.111 97 L HN 0.747 nan 8.230 nan 0.000 0.475 98 E N 1.030 121.140 120.200 -0.151 0.000 2.153 98 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 98 E C 0.095 176.638 176.600 -0.094 0.000 0.988 98 E CA 1.089 57.419 56.400 -0.116 0.000 0.811 98 E CB 0.436 30.085 29.700 -0.084 0.000 0.746 98 E HN 0.514 nan 8.360 nan 0.000 0.466 99 E N -0.150 119.999 120.200 -0.084 0.000 2.314 99 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 99 E C -2.637 173.937 176.600 -0.043 0.000 0.884 99 E CA -2.689 53.679 56.400 -0.053 0.000 0.753 99 E CB 1.803 31.480 29.700 -0.039 0.000 1.213 99 E HN -0.112 nan 8.360 nan 0.000 0.432 100 P HA 0.045 nan 4.420 nan 0.000 0.270 100 P C -0.475 176.830 177.300 0.009 0.000 1.223 100 P CA -0.278 62.831 63.100 0.015 0.000 0.785 100 P CB 0.623 32.346 31.700 0.039 0.000 0.923 101 V N 2.611 122.537 119.914 0.019 0.000 2.567 101 V HA 0.123 4.243 4.120 -0.000 0.000 0.289 101 V C 0.993 177.101 176.094 0.024 0.000 1.049 101 V CA -0.331 61.982 62.300 0.022 0.000 0.969 101 V CB 1.015 32.861 31.823 0.039 0.000 0.995 101 V HN 0.459 nan 8.190 nan 0.000 0.471 102 K N 4.484 124.899 120.400 0.024 0.000 2.121 102 K HA 0.169 4.489 4.320 -0.000 0.000 0.235 102 K C -0.394 176.232 176.600 0.042 0.000 1.200 102 K CA -0.005 56.299 56.287 0.027 0.000 1.115 102 K CB -0.694 31.820 32.500 0.023 0.000 1.474 102 K HN 0.428 nan 8.250 nan 0.000 0.295 103 V N 4.021 123.964 119.914 0.048 0.000 2.756 103 V HA -0.168 3.952 4.120 -0.000 0.000 0.274 103 V C 0.440 176.583 176.094 0.083 0.000 0.959 103 V CA 0.690 63.037 62.300 0.079 0.000 1.172 103 V CB -1.202 30.663 31.823 0.071 0.000 0.878 103 V HN 0.724 nan 8.190 nan 0.000 0.459 104 S N 3.619 119.385 115.700 0.109 0.000 2.607 104 S HA 0.191 4.661 4.470 -0.000 0.000 0.272 104 S C 1.423 176.106 174.600 0.139 0.000 1.166 104 S CA 0.093 58.356 58.200 0.105 0.000 1.021 104 S CB 1.023 64.298 63.200 0.124 0.000 1.113 104 S HN 0.761 nan 8.310 nan 0.000 0.531 105 S N -0.589 115.146 115.700 0.057 0.000 2.486 105 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 105 S C 1.084 175.634 174.600 -0.084 0.000 1.011 105 S CA 0.210 58.407 58.200 -0.006 0.000 0.921 105 S CB -0.349 62.733 63.200 -0.197 0.000 0.785 105 S HN 0.625 nan 8.310 nan 0.000 0.517 106 H N 0.041 119.138 119.070 0.045 0.000 2.539 106 H HA 0.352 4.908 4.556 -0.000 0.000 0.269 106 H C -0.498 174.766 175.328 -0.107 0.000 0.980 106 H CA 0.367 56.381 56.048 -0.057 0.000 1.152 106 H CB 0.416 30.148 29.762 -0.048 0.000 1.407 106 H HN 0.148 nan 8.280 nan 0.000 0.564 107 V N 2.142 122.081 119.914 0.042 0.000 2.555 107 V HA 0.175 4.295 4.120 -0.000 0.000 0.283 107 V C -0.984 175.169 176.094 0.100 0.000 1.020 107 V CA -0.822 61.482 62.300 0.007 0.000 0.883 107 V CB 1.218 33.081 31.823 0.066 0.000 1.030 107 V HN 0.539 nan 8.190 nan 0.000 0.448 108 H N 0.481 119.612 119.070 0.103 0.000 3.008 108 H HA 0.754 5.310 4.556 -0.000 0.000 0.354 108 H C 0.082 175.573 175.328 0.272 0.000 1.252 108 H CA -0.548 55.590 56.048 0.150 0.000 1.117 108 H CB 1.180 31.012 29.762 0.118 0.000 1.857 108 H HN 0.468 nan 8.280 nan 0.000 0.547 109 T N -0.685 114.084 114.554 0.359 0.000 2.903 109 T HA 0.238 4.588 4.350 -0.000 0.000 0.314 109 T C 0.281 175.182 174.700 0.335 0.000 1.078 109 T CA -0.565 61.717 62.100 0.303 0.000 1.114 109 T CB 0.933 69.923 68.868 0.203 0.000 0.987 109 T HN 0.515 nan 8.240 nan 0.000 0.548 110 V N 2.087 122.080 119.914 0.131 0.000 2.716 110 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 110 V C 0.414 176.444 176.094 -0.106 0.000 1.053 110 V CA -0.539 61.591 62.300 -0.284 0.000 0.984 110 V CB 1.782 32.994 31.823 -1.020 0.000 1.021 110 V HN 1.217 nan 8.190 nan 0.000 0.467 111 T N 7.010 121.505 114.554 -0.099 0.000 2.856 111 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 111 T C -0.097 174.614 174.700 0.018 0.000 0.980 111 T CA -0.204 61.906 62.100 0.016 0.000 1.091 111 T CB 0.716 69.621 68.868 0.063 0.000 0.936 111 T HN 0.491 nan 8.240 nan 0.000 0.503 112 L N 5.103 126.370 121.223 0.074 0.000 2.418 112 L HA 0.373 4.713 4.340 -0.000 0.000 0.265 112 L C -1.643 175.309 176.870 0.136 0.000 1.143 112 L CA -2.060 52.841 54.840 0.103 0.000 0.809 112 L CB 0.336 42.474 42.059 0.132 0.000 1.124 112 L HN 0.388 nan 8.230 nan 0.000 0.456 113 P HA 0.222 nan 4.420 nan 0.000 0.278 113 P C -2.619 174.761 177.300 0.134 0.000 1.238 113 P CA -1.533 61.689 63.100 0.204 0.000 0.794 113 P CB 0.285 32.222 31.700 0.396 0.000 0.955 114 P HA 0.002 nan 4.420 nan 0.000 0.269 114 P C 0.810 178.133 177.300 0.038 0.000 1.215 114 P CA -0.031 63.099 63.100 0.050 0.000 0.780 114 P CB 0.409 32.113 31.700 0.008 0.000 0.898 115 A N 2.690 125.537 122.820 0.045 0.000 2.084 115 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 115 A C 2.091 179.670 177.584 -0.007 0.000 1.161 115 A CA 2.227 54.282 52.037 0.029 0.000 0.653 115 A CB -1.447 17.568 19.000 0.024 0.000 0.802 115 A HN 0.677 nan 8.150 nan 0.000 0.457 116 S N -1.048 114.633 115.700 -0.032 0.000 2.527 116 S HA 0.087 4.557 4.470 -0.000 0.000 0.222 116 S C 0.552 175.085 174.600 -0.112 0.000 0.985 116 S CA 0.489 58.655 58.200 -0.057 0.000 0.921 116 S CB -0.075 63.094 63.200 -0.052 0.000 0.772 116 S HN 0.500 nan 8.310 nan 0.000 0.529 117 E N 2.262 122.354 120.200 -0.180 0.000 2.200 117 E HA 0.377 4.727 4.350 -0.000 0.000 0.283 117 E C 0.652 176.972 176.600 -0.466 0.000 1.015 117 E CA 0.032 56.186 56.400 -0.411 0.000 0.819 117 E CB 1.333 30.644 29.700 -0.647 0.000 1.081 117 E HN 0.304 nan 8.360 nan 0.000 0.397 118 T N 1.415 115.743 114.554 -0.378 0.000 3.010 118 T HA 0.175 4.525 4.350 -0.000 0.000 0.257 118 T C -0.026 174.704 174.700 0.049 0.000 1.020 118 T CA -0.361 61.682 62.100 -0.095 0.000 0.938 118 T CB -0.479 68.379 68.868 -0.018 0.000 1.049 118 T HN 0.467 nan 8.240 nan 0.000 0.522 119 F N 1.178 121.138 119.950 0.018 0.000 2.572 119 F HA -0.090 4.437 4.527 -0.000 0.000 0.282 119 F C -2.424 173.379 175.800 0.004 0.000 1.047 119 F CA -0.985 57.020 58.000 0.008 0.000 1.022 119 F CB -2.171 36.829 39.000 0.001 0.000 1.226 119 F HN 0.194 nan 8.300 nan 0.000 0.827 120 P HA 0.172 nan 4.420 nan 0.000 0.271 120 P C -2.233 175.107 177.300 0.067 0.000 1.233 120 P CA -1.044 62.097 63.100 0.069 0.000 0.789 120 P CB 0.325 32.045 31.700 0.034 0.000 0.951 121 P HA 0.093 nan 4.420 nan 0.000 0.266 121 P C 0.924 178.235 177.300 0.018 0.000 1.195 121 P CA 1.257 64.370 63.100 0.021 0.000 0.768 121 P CB 0.010 31.717 31.700 0.011 0.000 0.838 122 G N 1.368 110.171 108.800 0.005 0.000 2.238 122 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 122 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 122 G C 0.172 175.079 174.900 0.012 0.000 0.996 122 G CA -0.428 44.674 45.100 0.004 0.000 0.632 122 G HN 0.441 nan 8.290 nan 0.000 0.503 123 M N 2.668 122.287 119.600 0.032 0.000 2.228 123 M HA 0.275 4.755 4.480 -0.000 0.000 0.351 123 M C -2.005 174.314 176.300 0.033 0.000 1.233 123 M CA -1.051 54.286 55.300 0.062 0.000 1.129 123 M CB 0.201 32.878 32.600 0.129 0.000 1.604 123 M HN 0.017 nan 8.290 nan 0.000 0.457 124 P HA 0.165 nan 4.420 nan 0.000 0.268 124 P C -1.057 176.343 177.300 0.166 0.000 1.282 124 P CA -0.109 63.037 63.100 0.076 0.000 0.880 124 P CB -0.146 31.756 31.700 0.336 0.000 0.971 125 c N 4.496 123.001 118.600 -0.158 0.000 2.507 125 c HA 0.584 5.154 4.570 -0.000 0.000 0.319 125 c C 0.027 173.981 174.090 -0.228 0.000 1.208 125 c CA -0.533 55.804 56.329 0.013 0.000 1.619 125 c CB 1.447 43.898 42.510 -0.098 0.000 2.230 125 c HN 0.583 nan 8.230 nan 0.000 0.492 126 W N 1.124 122.426 121.300 0.004 0.000 2.781 126 W HA 0.699 5.359 4.660 -0.000 0.000 0.345 126 W C -0.756 175.578 176.519 -0.309 0.000 1.085 126 W CA -0.563 56.684 57.345 -0.164 0.000 1.198 126 W CB 1.815 31.106 29.460 -0.282 0.000 1.423 126 W HN 0.387 nan 8.180 nan 0.000 0.532 127 V N 2.265 122.119 119.914 -0.101 0.000 2.680 127 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 127 V C -0.290 175.658 176.094 -0.244 0.000 1.052 127 V CA -0.236 61.973 62.300 -0.151 0.000 0.908 127 V CB 2.165 33.986 31.823 -0.003 0.000 1.001 127 V HN 0.621 nan 8.190 nan 0.000 0.431 128 T N 2.213 116.564 114.554 -0.338 0.000 2.901 128 T HA 1.005 5.355 4.350 -0.000 0.000 0.293 128 T C -0.164 174.325 174.700 -0.352 0.000 1.084 128 T CA -0.237 61.593 62.100 -0.451 0.000 1.008 128 T CB 1.794 70.185 68.868 -0.794 0.000 1.170 128 T HN 1.823 nan 8.240 nan 0.000 0.509 129 G N -0.662 107.853 108.800 -0.476 0.000 2.320 129 G HA2 0.346 4.306 3.960 -0.000 0.000 0.297 129 G HA3 0.346 4.306 3.960 -0.000 0.000 0.297 129 G C -1.419 173.168 174.900 -0.522 0.000 1.344 129 G CA -0.816 44.018 45.100 -0.443 0.000 0.851 129 G HN 0.689 nan 8.290 nan 0.000 0.567 130 W N 1.186 122.422 121.300 -0.105 0.000 2.926 130 W HA 0.424 5.084 4.660 0.000 0.000 0.419 130 W C 1.004 177.482 176.519 -0.069 0.000 0.993 130 W CA -0.158 57.089 57.345 -0.164 0.000 2.025 130 W CB 0.919 30.107 29.460 -0.454 0.000 1.152 130 W HN 0.829 nan 8.180 nan 0.000 0.659 131 G N 0.815 109.718 108.800 0.171 0.000 2.588 131 G HA2 0.083 4.043 3.960 -0.000 0.000 0.278 131 G HA3 0.083 4.043 3.960 -0.000 0.000 0.278 131 G C -0.198 174.791 174.900 0.150 0.000 1.307 131 G CA -0.377 44.831 45.100 0.181 0.000 1.016 131 G HN -0.166 nan 8.290 nan 0.000 0.503 132 D N -0.542 119.942 120.400 0.140 0.000 2.506 132 D HA 0.049 4.689 4.640 -0.000 0.000 0.234 132 D C 1.634 177.987 176.300 0.088 0.000 1.143 132 D CA 0.099 54.170 54.000 0.118 0.000 0.871 132 D CB 1.523 42.385 40.800 0.104 0.000 1.190 132 D HN 0.225 nan 8.370 nan 0.000 0.459 133 V N -1.517 118.447 119.914 0.083 0.000 3.623 133 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 133 V C 0.449 176.571 176.094 0.047 0.000 1.248 133 V CA 0.538 62.875 62.300 0.061 0.000 1.156 133 V CB -0.083 31.777 31.823 0.063 0.000 0.870 133 V HN 0.403 nan 8.190 nan 0.000 0.453 134 D N -0.738 119.692 120.400 0.050 0.000 2.764 134 D HA 0.206 4.846 4.640 -0.000 0.000 0.293 134 D C -1.226 175.100 176.300 0.043 0.000 1.287 134 D CA -0.684 53.339 54.000 0.038 0.000 0.768 134 D CB 0.998 41.817 40.800 0.032 0.000 1.288 134 D HN 0.262 nan 8.370 nan 0.000 0.426 135 N N 0.967 119.687 118.700 0.033 0.000 2.365 135 N HA 0.112 4.852 4.740 -0.000 0.000 0.265 135 N C -0.767 174.768 175.510 0.040 0.000 1.288 135 N CA 0.581 53.651 53.050 0.035 0.000 0.869 135 N CB -0.017 38.484 38.487 0.024 0.000 1.071 135 N HN 0.326 nan 8.380 nan 0.000 0.480 136 D N 0.883 121.312 120.400 0.049 0.000 2.686 136 D HA -0.223 4.417 4.640 -0.000 0.000 0.235 136 D C -0.665 175.670 176.300 0.057 0.000 1.160 136 D CA 0.942 54.974 54.000 0.053 0.000 0.645 136 D CB -0.569 40.256 40.800 0.042 0.000 1.039 136 D HN 0.596 nan 8.370 nan 0.000 0.423 137 E N 0.458 120.699 120.200 0.067 0.000 2.502 137 E HA 0.154 4.504 4.350 -0.000 0.000 0.261 137 E C -0.403 176.253 176.600 0.094 0.000 0.974 137 E CA -0.933 55.510 56.400 0.071 0.000 0.795 137 E CB 0.624 30.358 29.700 0.057 0.000 1.385 137 E HN -0.066 nan 8.360 nan 0.000 0.400 138 R N 1.701 122.269 120.500 0.114 0.000 2.734 138 R HA 0.116 4.456 4.340 -0.000 0.000 0.266 138 R C 0.084 176.486 176.300 0.171 0.000 1.044 138 R CA -0.592 55.602 56.100 0.157 0.000 1.128 138 R CB 0.003 30.414 30.300 0.186 0.000 1.010 138 R HN 0.489 nan 8.270 nan 0.000 0.461 139 L N 4.485 125.841 121.223 0.222 0.000 2.477 139 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 139 L C -2.031 175.010 176.870 0.285 0.000 1.157 139 L CA -1.097 53.891 54.840 0.246 0.000 0.889 139 L CB 0.167 42.416 42.059 0.317 0.000 1.158 139 L HN 0.446 nan 8.230 nan 0.000 0.473 140 P HA 0.338 nan 4.420 nan 0.000 0.276 140 P C -2.681 174.419 177.300 -0.334 0.000 1.244 140 P CA -1.630 61.466 63.100 -0.007 0.000 0.801 140 P CB -0.171 31.516 31.700 -0.021 0.000 1.006 141 P HA 0.073 nan 4.420 nan 0.000 0.266 141 P C -1.872 175.131 177.300 -0.494 0.000 1.195 141 P CA -0.652 61.769 63.100 -1.132 0.000 0.768 141 P CB -0.811 30.553 31.700 -0.560 0.000 0.838 142 P HA 0.259 nan 4.420 nan 0.000 0.249 142 P C -0.775 176.555 177.300 0.050 0.000 1.583 142 P CA -0.499 62.409 63.100 -0.321 0.000 0.988 142 P CB -0.478 30.913 31.700 -0.516 0.000 1.530 143 F N -1.310 118.817 119.950 0.294 0.000 2.803 143 F HA -0.136 4.391 4.527 -0.000 0.000 0.323 143 F C -1.891 174.155 175.800 0.410 0.000 1.033 143 F CA -1.012 57.172 58.000 0.307 0.000 1.066 143 F CB -2.643 36.473 39.000 0.193 0.000 1.283 143 F HN 0.161 nan 8.300 nan 0.000 0.816 144 P HA 0.233 nan 4.420 nan 0.000 0.276 144 P C 0.136 177.517 177.300 0.136 0.000 1.235 144 P CA -0.324 62.889 63.100 0.188 0.000 0.772 144 P CB 1.638 33.403 31.700 0.108 0.000 0.871 145 L N 4.277 125.504 121.223 0.006 0.000 2.559 145 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 145 L C 0.391 177.062 176.870 -0.331 0.000 1.205 145 L CA 1.000 55.483 54.840 -0.596 0.000 0.907 145 L CB -0.430 41.264 42.059 -0.609 0.000 1.153 145 L HN 0.296 nan 8.230 nan 0.000 0.490 146 K N 4.531 124.725 120.400 -0.344 0.000 2.139 146 K HA 0.473 4.793 4.320 -0.000 0.000 0.243 146 K C -0.854 175.640 176.600 -0.178 0.000 0.983 146 K CA -0.746 55.443 56.287 -0.164 0.000 0.890 146 K CB 1.431 33.878 32.500 -0.087 0.000 1.090 146 K HN 0.763 nan 8.250 nan 0.000 0.445 147 Q N -0.296 119.475 119.800 -0.048 0.000 2.423 147 Q HA 0.680 5.020 4.340 -0.000 0.000 0.278 147 Q C -1.592 174.469 176.000 0.102 0.000 1.097 147 Q CA -1.014 54.783 55.803 -0.009 0.000 0.809 147 Q CB 2.286 31.113 28.738 0.147 0.000 1.391 147 Q HN 0.301 nan 8.270 nan 0.000 0.428 148 V N 1.144 121.121 119.914 0.104 0.000 2.808 148 V HA 0.424 4.543 4.120 -0.000 0.000 0.308 148 V C -1.328 174.700 176.094 -0.109 0.000 1.099 148 V CA -0.783 61.554 62.300 0.062 0.000 0.920 148 V CB 2.292 34.111 31.823 -0.007 0.000 1.014 148 V HN 0.842 nan 8.190 nan 0.000 0.425 149 K N 4.371 124.570 120.400 -0.335 0.000 2.297 149 K HA 0.641 4.961 4.320 -0.000 0.000 0.286 149 K C -0.925 175.416 176.600 -0.431 0.000 1.053 149 K CA -0.343 55.440 56.287 -0.840 0.000 0.940 149 K CB 1.141 33.139 32.500 -0.836 0.000 1.019 149 K HN 0.639 nan 8.250 nan 0.000 0.475 150 V N 2.770 122.437 119.914 -0.412 0.000 2.588 150 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 150 V C -2.485 173.484 176.094 -0.207 0.000 1.042 150 V CA -2.457 59.705 62.300 -0.230 0.000 0.877 150 V CB 1.264 32.992 31.823 -0.159 0.000 0.996 150 V HN 0.753 nan 8.190 nan 0.000 0.425 151 P HA 0.429 nan 4.420 nan 0.000 0.282 151 P C -0.170 177.081 177.300 -0.081 0.000 1.274 151 P CA -0.111 62.925 63.100 -0.106 0.000 0.770 151 P CB 1.143 32.797 31.700 -0.077 0.000 0.867 152 I N 4.003 124.529 120.570 -0.074 0.000 2.648 152 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 152 I C 1.029 177.131 176.117 -0.025 0.000 1.153 152 I CA 0.225 61.495 61.300 -0.049 0.000 1.426 152 I CB 0.364 38.349 38.000 -0.024 0.000 1.381 152 I HN 0.279 nan 8.210 nan 0.000 0.571 153 M N 6.063 125.652 119.600 -0.018 0.000 2.321 153 M HA 0.310 4.790 4.480 -0.000 0.000 0.315 153 M C -0.364 175.924 176.300 -0.020 0.000 1.052 153 M CA -0.603 54.684 55.300 -0.023 0.000 0.936 153 M CB 1.725 34.311 32.600 -0.023 0.000 1.639 153 M HN 0.524 nan 8.290 nan 0.000 0.433 154 E N 2.284 122.461 120.200 -0.038 0.000 2.414 154 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 154 E C 0.319 176.885 176.600 -0.057 0.000 1.000 154 E CA 0.110 56.494 56.400 -0.026 0.000 0.914 154 E CB 0.763 30.438 29.700 -0.041 0.000 0.948 154 E HN 0.719 nan 8.360 nan 0.000 0.444 155 N N 2.499 121.220 118.700 0.035 0.000 2.094 155 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 155 N C 1.558 177.095 175.510 0.044 0.000 1.023 155 N CA 1.772 54.849 53.050 0.045 0.000 0.857 155 N CB -0.257 38.282 38.487 0.087 0.000 1.013 155 N HN 0.602 nan 8.380 nan 0.000 0.426 156 H N -0.236 118.858 119.070 0.041 0.000 2.389 156 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 156 H C 1.951 177.308 175.328 0.048 0.000 1.081 156 H CA 0.975 57.047 56.048 0.041 0.000 1.345 156 H CB -0.573 29.207 29.762 0.030 0.000 1.393 156 H HN 0.238 nan 8.280 nan 0.000 0.520 157 I N 0.625 120.867 120.570 -0.547 0.000 2.286 157 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 157 I C 3.051 179.117 176.117 -0.084 0.000 1.104 157 I CA 0.865 61.974 61.300 -0.317 0.000 1.397 157 I CB -0.388 37.381 38.000 -0.386 0.000 1.072 157 I HN 0.354 nan 8.210 nan 0.000 0.417 158 c N 1.306 119.872 118.600 -0.056 0.000 2.432 158 c HA -0.228 4.342 4.570 -0.000 0.000 0.277 158 c C 2.608 176.776 174.090 0.129 0.000 1.249 158 c CA 1.851 58.204 56.329 0.041 0.000 1.725 158 c CB -0.893 41.620 42.510 0.005 0.000 2.028 158 c HN 0.583 nan 8.230 nan 0.000 0.477 159 D N 0.314 120.773 120.400 0.098 0.000 2.149 159 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 159 D C 2.144 178.640 176.300 0.327 0.000 0.990 159 D CA 1.852 55.960 54.000 0.179 0.000 0.839 159 D CB -0.144 40.750 40.800 0.157 0.000 0.948 159 D HN 0.559 nan 8.370 nan 0.000 0.460 160 A N 0.135 123.077 122.820 0.203 0.000 1.929 160 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 160 A C 2.114 179.820 177.584 0.204 0.000 1.176 160 A CA 1.041 53.184 52.037 0.177 0.000 0.628 160 A CB -0.329 18.709 19.000 0.064 0.000 0.816 160 A HN 0.162 nan 8.150 nan 0.000 0.444 161 K N -1.494 119.000 120.400 0.158 0.000 2.097 161 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 161 K C 1.648 178.299 176.600 0.086 0.000 1.049 161 K CA 1.460 57.803 56.287 0.094 0.000 0.933 161 K CB -0.323 32.208 32.500 0.050 0.000 0.717 161 K HN 0.570 nan 8.250 nan 0.000 0.442 162 Y N 0.558 120.887 120.300 0.048 0.000 2.403 162 Y HA -0.170 4.379 4.550 -0.000 0.000 0.291 162 Y C 1.848 177.712 175.900 -0.061 0.000 1.143 162 Y CA 1.370 59.462 58.100 -0.014 0.000 1.257 162 Y CB -0.167 38.272 38.460 -0.036 0.000 0.984 162 Y HN 0.207 nan 8.280 nan 0.000 0.550 163 H N -1.040 118.105 119.070 0.125 0.000 2.529 163 H HA 0.090 4.646 4.556 -0.000 0.000 0.277 163 H C 0.316 175.648 175.328 0.005 0.000 0.999 163 H CA 0.154 56.244 56.048 0.069 0.000 1.256 163 H CB -0.248 29.556 29.762 0.069 0.000 1.402 163 H HN 0.078 nan 8.280 nan 0.000 0.566 164 L N 0.445 121.714 121.223 0.077 0.000 2.513 164 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 164 L C 1.386 178.228 176.870 -0.046 0.000 1.187 164 L CA 0.505 55.350 54.840 0.007 0.000 0.895 164 L CB 0.408 42.456 42.059 -0.018 0.000 1.147 164 L HN 0.490 nan 8.230 nan 0.000 0.483 165 G N 2.278 111.040 108.800 -0.063 0.000 2.179 165 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.257 165 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.257 165 G C 0.104 174.908 174.900 -0.160 0.000 1.010 165 G CA 0.187 45.219 45.100 -0.113 0.000 0.736 165 G HN 1.012 nan 8.290 nan 0.000 0.513 166 A N -1.594 121.149 122.820 -0.127 0.000 2.430 166 A HA 0.840 5.160 4.320 -0.000 0.000 0.300 166 A C 0.370 177.884 177.584 -0.117 0.000 1.124 166 A CA -0.436 51.523 52.037 -0.128 0.000 0.766 166 A CB 0.766 19.744 19.000 -0.035 0.000 1.328 166 A HN 0.408 nan 8.150 nan 0.000 0.424 167 Y N 0.501 120.821 120.300 0.033 0.000 2.519 167 Y HA 0.018 4.568 4.550 -0.000 0.000 0.287 167 Y C 1.364 177.303 175.900 0.064 0.000 1.128 167 Y CA 1.134 59.259 58.100 0.041 0.000 1.282 167 Y CB -0.221 38.254 38.460 0.026 0.000 1.027 167 Y HN 0.542 nan 8.280 nan 0.000 0.551 168 T N 1.009 115.686 114.554 0.205 0.000 2.928 168 T HA 0.231 4.581 4.350 -0.000 0.000 0.305 168 T C 0.894 175.766 174.700 0.286 0.000 1.035 168 T CA 0.039 62.250 62.100 0.185 0.000 1.145 168 T CB 0.663 69.572 68.868 0.068 0.000 0.963 168 T HN 0.423 nan 8.240 nan 0.000 0.545 169 G N 1.928 110.863 108.800 0.225 0.000 2.380 169 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 169 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 169 G C 0.708 175.715 174.900 0.178 0.000 1.298 169 G CA -0.679 44.527 45.100 0.176 0.000 0.878 169 G HN 0.704 nan 8.290 nan 0.000 0.542 170 D N 1.623 122.020 120.400 -0.005 0.000 2.221 170 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 170 D C 1.991 178.162 176.300 -0.215 0.000 0.982 170 D CA 1.729 55.543 54.000 -0.309 0.000 0.857 170 D CB -0.026 40.665 40.800 -0.181 0.000 0.934 170 D HN 0.746 nan 8.370 nan 0.000 0.475 171 D N -0.329 120.047 120.400 -0.041 0.000 2.312 171 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 171 D C 0.528 176.863 176.300 0.059 0.000 0.964 171 D CA 0.098 54.101 54.000 0.004 0.000 0.877 171 D CB 0.038 40.850 40.800 0.020 0.000 0.924 171 D HN -0.048 nan 8.370 nan 0.000 0.515 172 V N 1.443 121.437 119.914 0.133 0.000 2.408 172 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 172 V C 0.603 176.845 176.094 0.247 0.000 1.047 172 V CA -0.577 61.827 62.300 0.172 0.000 0.937 172 V CB 0.834 32.767 31.823 0.184 0.000 0.999 172 V HN 0.145 nan 8.190 nan 0.000 0.472 173 R N 4.253 124.848 120.500 0.160 0.000 2.316 173 R HA 0.324 4.664 4.340 -0.000 0.000 0.314 173 R C 0.606 176.995 176.300 0.147 0.000 1.069 173 R CA -0.087 56.116 56.100 0.172 0.000 0.959 173 R CB 0.800 31.166 30.300 0.109 0.000 0.987 173 R HN 0.675 nan 8.270 nan 0.000 0.446 174 I N 2.303 122.975 120.570 0.170 0.000 2.731 174 I HA -0.029 4.141 4.170 -0.000 0.000 0.260 174 I C 0.279 176.461 176.117 0.109 0.000 1.138 174 I CA 0.570 61.931 61.300 0.101 0.000 1.461 174 I CB 0.577 38.600 38.000 0.038 0.000 1.128 174 I HN 0.207 nan 8.210 nan 0.000 0.438 175 V N 4.089 124.041 119.914 0.064 0.000 2.328 175 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 175 V C 0.103 176.225 176.094 0.047 0.000 1.021 175 V CA -0.793 61.515 62.300 0.014 0.000 0.838 175 V CB 0.844 32.614 31.823 -0.090 0.000 0.999 175 V HN 0.168 nan 8.190 nan 0.000 0.447 176 R N 2.566 123.095 120.500 0.048 0.000 2.583 176 R HA 0.309 4.649 4.340 -0.000 0.000 0.268 176 R C 0.572 176.867 176.300 -0.009 0.000 1.101 176 R CA -0.690 55.420 56.100 0.017 0.000 1.180 176 R CB 0.665 30.956 30.300 -0.014 0.000 1.128 176 R HN 0.532 nan 8.270 nan 0.000 0.568 177 D N 0.943 121.331 120.400 -0.020 0.000 2.218 177 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 177 D C 0.942 177.177 176.300 -0.108 0.000 0.976 177 D CA 1.328 55.336 54.000 0.013 0.000 0.853 177 D CB -0.026 40.847 40.800 0.122 0.000 0.939 177 D HN 0.553 nan 8.370 nan 0.000 0.481 178 D N -0.608 119.524 120.400 -0.446 0.000 2.328 178 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 178 D C 0.664 176.871 176.300 -0.154 0.000 1.072 178 D CA 0.011 53.575 54.000 -0.726 0.000 0.850 178 D CB 0.039 40.073 40.800 -1.277 0.000 0.922 178 D HN 0.167 nan 8.370 nan 0.000 0.516 179 M N 0.126 119.698 119.600 -0.048 0.000 2.811 179 M HA 0.568 5.048 4.480 -0.000 0.000 0.303 179 M C -0.724 175.609 176.300 0.054 0.000 1.227 179 M CA -1.097 54.226 55.300 0.038 0.000 0.874 179 M CB 2.893 35.520 32.600 0.046 0.000 1.681 179 M HN -0.076 nan 8.290 nan 0.000 0.500 180 L N -0.338 120.926 121.223 0.069 0.000 2.506 180 L HA 0.681 5.021 4.340 -0.000 0.000 0.257 180 L C -1.982 174.939 176.870 0.084 0.000 0.964 180 L CA -0.470 54.412 54.840 0.070 0.000 0.836 180 L CB 2.004 44.102 42.059 0.064 0.000 1.384 180 L HN 0.848 nan 8.230 nan 0.000 0.410 181 c N 3.259 121.886 118.600 0.045 0.000 2.493 181 c HA 1.024 5.594 4.570 -0.000 0.000 0.326 181 c C 0.086 174.205 174.090 0.048 0.000 1.200 181 c CA -0.344 56.017 56.329 0.053 0.000 1.739 181 c CB 0.821 43.327 42.510 -0.008 0.000 2.300 181 c HN 0.944 nan 8.230 nan 0.000 0.500 182 A N 1.759 124.646 122.820 0.112 0.000 2.589 182 A HA 0.964 5.284 4.320 -0.000 0.000 0.296 182 A C -0.414 177.213 177.584 0.071 0.000 1.062 182 A CA 0.399 52.455 52.037 0.031 0.000 0.686 182 A CB 1.112 20.034 19.000 -0.129 0.000 1.282 182 A HN 2.603 nan 8.150 nan 0.000 0.404 183 G N 0.984 109.784 108.800 0.001 0.000 2.515 183 G HA2 0.456 4.416 3.960 -0.000 0.000 0.686 183 G HA3 0.456 4.416 3.960 -0.000 0.000 0.686 183 G C -0.963 173.927 174.900 -0.017 0.000 1.274 183 G CA 0.128 45.224 45.100 -0.007 0.000 0.874 183 G HN 2.325 nan 8.290 nan 0.000 0.631 184 N N -2.834 115.851 118.700 -0.026 0.000 3.550 184 N HA 0.691 5.431 4.740 -0.000 0.000 0.345 184 N C 1.111 176.605 175.510 -0.028 0.000 1.647 184 N CA 0.569 53.602 53.050 -0.028 0.000 0.737 184 N CB 0.203 38.671 38.487 -0.032 0.000 2.178 184 N HN 1.137 nan 8.380 nan 0.000 0.638 185 T N -3.359 111.178 114.554 -0.029 0.000 3.148 185 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 185 T C 0.769 175.458 174.700 -0.019 0.000 1.134 185 T CA 0.443 62.527 62.100 -0.026 0.000 1.051 185 T CB -0.278 68.573 68.868 -0.028 0.000 0.959 185 T HN 0.467 nan 8.240 nan 0.000 0.525 186 R N -0.127 120.362 120.500 -0.018 0.000 2.469 186 R HA 0.322 4.662 4.340 -0.000 0.000 0.250 186 R C -0.105 176.187 176.300 -0.014 0.000 0.909 186 R CA -0.164 55.928 56.100 -0.013 0.000 1.050 186 R CB 0.859 31.151 30.300 -0.012 0.000 1.256 186 R HN 0.264 nan 8.270 nan 0.000 0.550 187 R N 0.709 121.196 120.500 -0.021 0.000 2.502 187 R HA 0.373 4.713 4.340 -0.000 0.000 0.298 187 R C -1.560 174.730 176.300 -0.018 0.000 1.018 187 R CA -0.674 55.410 56.100 -0.026 0.000 0.899 187 R CB 1.821 32.090 30.300 -0.052 0.000 1.181 187 R HN -0.159 nan 8.270 nan 0.000 0.444 188 D N 0.555 120.952 120.400 -0.006 0.000 2.694 188 D HA 0.135 4.775 4.640 -0.000 0.000 0.260 188 D C -0.911 175.398 176.300 0.015 0.000 1.250 188 D CA -0.302 53.703 54.000 0.009 0.000 0.763 188 D CB 1.959 42.757 40.800 -0.003 0.000 1.311 188 D HN 0.387 nan 8.370 nan 0.000 0.420 189 S N -0.235 115.478 115.700 0.022 0.000 2.669 189 S HA 0.779 5.249 4.470 -0.000 0.000 0.270 189 S C 0.010 174.609 174.600 -0.002 0.000 1.225 189 S CA -0.380 57.826 58.200 0.009 0.000 0.991 189 S CB 1.453 64.651 63.200 -0.004 0.000 0.987 189 S HN 0.637 nan 8.310 nan 0.000 0.552 190 c N -0.010 118.603 118.600 0.021 0.000 3.335 190 c HA 0.528 5.098 4.570 -0.000 0.000 0.356 190 c C -0.625 173.509 174.090 0.072 0.000 1.570 190 c CA -0.576 55.776 56.329 0.039 0.000 1.271 190 c CB 1.342 43.882 42.510 0.051 0.000 1.873 190 c HN 1.105 nan 8.230 nan 0.000 0.439 191 Q N 0.527 120.379 119.800 0.086 0.000 2.308 191 Q HA 0.359 4.699 4.340 -0.000 0.000 0.313 191 Q C 1.030 177.123 176.000 0.156 0.000 1.075 191 Q CA 1.850 57.725 55.803 0.120 0.000 0.995 191 Q CB 0.029 28.833 28.738 0.110 0.000 1.107 191 Q HN 1.569 nan 8.270 nan 0.000 0.380 192 G N 3.787 112.701 108.800 0.191 0.000 2.234 192 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 192 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 192 G C 0.398 175.467 174.900 0.281 0.000 0.997 192 G CA 0.233 45.491 45.100 0.263 0.000 0.623 192 G HN 0.751 nan 8.290 nan 0.000 0.514 193 D N 0.966 121.471 120.400 0.176 0.000 2.346 193 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 193 D C 1.311 177.670 176.300 0.099 0.000 1.001 193 D CA 0.715 54.792 54.000 0.128 0.000 0.871 193 D CB 0.082 40.921 40.800 0.065 0.000 0.943 193 D HN 0.362 nan 8.370 nan 0.000 0.518 194 S N -0.232 115.535 115.700 0.113 0.000 2.599 194 S HA 0.228 4.698 4.470 -0.000 0.000 0.303 194 S C 1.573 176.166 174.600 -0.011 0.000 1.267 194 S CA 0.897 59.158 58.200 0.101 0.000 1.055 194 S CB 0.804 64.157 63.200 0.255 0.000 0.790 194 S HN 0.506 nan 8.310 nan 0.000 0.500 195 G N 2.339 111.118 108.800 -0.036 0.000 2.299 195 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.237 195 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.237 195 G C 0.474 175.380 174.900 0.010 0.000 1.027 195 G CA 0.022 45.086 45.100 -0.061 0.000 0.619 195 G HN 1.161 nan 8.290 nan 0.000 0.513 196 G N 1.319 110.144 108.800 0.041 0.000 2.684 196 G HA2 0.546 4.506 3.960 -0.000 0.000 0.255 196 G HA3 0.546 4.506 3.960 -0.000 0.000 0.255 196 G C -2.042 172.900 174.900 0.070 0.000 1.219 196 G CA -0.050 45.087 45.100 0.061 0.000 0.901 196 G HN 0.437 nan 8.290 nan 0.000 0.548 197 P HA 0.260 nan 4.420 nan 0.000 0.290 197 P C -0.983 176.300 177.300 -0.029 0.000 1.276 197 P CA -0.602 62.512 63.100 0.024 0.000 0.808 197 P CB 1.932 33.663 31.700 0.052 0.000 0.966 198 L N 5.904 127.077 121.223 -0.083 0.000 2.257 198 L HA 0.377 4.717 4.340 -0.000 0.000 0.290 198 L C -0.476 176.280 176.870 -0.190 0.000 1.044 198 L CA -0.591 54.109 54.840 -0.234 0.000 0.810 198 L CB 0.737 42.446 42.059 -0.584 0.000 1.193 198 L HN 0.219 nan 8.230 nan 0.000 0.425 199 V N 2.311 122.184 119.914 -0.068 0.000 2.628 199 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 199 V C -0.333 175.974 176.094 0.356 0.000 1.045 199 V CA -0.677 61.687 62.300 0.107 0.000 0.905 199 V CB 1.230 33.178 31.823 0.208 0.000 0.997 199 V HN 0.835 nan 8.190 nan 0.000 0.436 200 c N 3.356 122.174 118.600 0.365 0.000 2.561 200 c HA 0.739 5.309 4.570 -0.000 0.000 0.319 200 c C -0.052 174.258 174.090 0.366 0.000 1.198 200 c CA -0.588 55.992 56.329 0.419 0.000 1.665 200 c CB 1.470 44.141 42.510 0.269 0.000 2.258 200 c HN 0.991 nan 8.230 nan 0.000 0.493 201 K N 1.941 122.397 120.400 0.092 0.000 2.263 201 K HA 0.575 4.895 4.320 -0.000 0.000 0.282 201 K C -1.114 175.410 176.600 -0.128 0.000 1.089 201 K CA -0.002 56.044 56.287 -0.402 0.000 0.907 201 K CB -0.000 32.071 32.500 -0.716 0.000 1.148 201 K HN 0.515 nan 8.250 nan 0.000 0.470 202 V N 4.998 124.861 119.914 -0.085 0.000 2.444 202 V HA 0.267 4.387 4.120 -0.000 0.000 0.294 202 V C 0.024 176.084 176.094 -0.057 0.000 1.022 202 V CA -1.083 61.202 62.300 -0.026 0.000 0.850 202 V CB 1.149 32.994 31.823 0.036 0.000 0.992 202 V HN 0.944 nan 8.190 nan 0.000 0.426 203 N N 3.802 122.469 118.700 -0.056 0.000 2.714 203 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 203 N C 1.125 176.598 175.510 -0.061 0.000 1.014 203 N CA 1.904 54.925 53.050 -0.049 0.000 0.735 203 N CB -1.012 37.456 38.487 -0.032 0.000 0.924 203 N HN 1.657 nan 8.380 nan 0.000 0.540 204 G N -2.242 106.498 108.800 -0.100 0.000 2.253 204 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 204 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 204 G C 0.220 175.037 174.900 -0.139 0.000 0.998 204 G CA 1.271 46.305 45.100 -0.110 0.000 0.621 204 G HN 1.595 nan 8.290 nan 0.000 0.524 205 T N -1.948 112.535 114.554 -0.118 0.000 2.888 205 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 205 T C -0.278 174.370 174.700 -0.087 0.000 1.017 205 T CA -0.626 61.438 62.100 -0.060 0.000 1.022 205 T CB 1.438 70.327 68.868 0.035 0.000 1.013 205 T HN 0.415 nan 8.240 nan 0.000 0.465 206 W N 3.114 124.485 121.300 0.118 0.000 2.356 206 W HA 0.551 5.211 4.660 -0.000 0.000 0.311 206 W C -0.245 176.267 176.519 -0.012 0.000 1.328 206 W CA -0.931 56.478 57.345 0.107 0.000 1.251 206 W CB 0.528 30.098 29.460 0.183 0.000 1.280 206 W HN 0.461 nan 8.180 nan 0.000 0.524 207 L N 2.791 124.177 121.223 0.270 0.000 2.334 207 L HA 0.365 4.705 4.340 -0.000 0.000 0.276 207 L C 0.159 177.073 176.870 0.073 0.000 1.014 207 L CA -1.241 53.701 54.840 0.171 0.000 0.815 207 L CB 1.675 43.910 42.059 0.294 0.000 1.268 207 L HN 0.323 nan 8.230 nan 0.000 0.428 208 Q N 1.425 121.205 119.800 -0.033 0.000 2.423 208 Q HA 0.269 4.609 4.340 -0.000 0.000 0.235 208 Q C 0.636 176.549 176.000 -0.144 0.000 1.100 208 Q CA -0.167 55.566 55.803 -0.116 0.000 0.908 208 Q CB 1.442 30.098 28.738 -0.137 0.000 1.312 208 Q HN 0.857 nan 8.270 nan 0.000 0.497 209 A N 3.309 125.868 122.820 -0.435 0.000 1.969 209 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 209 A C 0.858 178.241 177.584 -0.335 0.000 1.169 209 A CA 1.285 52.833 52.037 -0.817 0.000 0.635 209 A CB 0.107 18.116 19.000 -1.651 0.000 0.810 209 A HN 0.708 nan 8.150 nan 0.000 0.445 210 G N -2.462 106.198 108.800 -0.233 0.000 2.704 210 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 210 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 210 G C -1.627 173.317 174.900 0.075 0.000 1.421 210 G CA -0.302 44.761 45.100 -0.063 0.000 0.870 210 G HN 0.308 nan 8.290 nan 0.000 0.492 211 V N 1.032 121.055 119.914 0.181 0.000 2.448 211 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 211 V C 0.473 176.691 176.094 0.206 0.000 1.025 211 V CA -0.761 61.636 62.300 0.161 0.000 0.859 211 V CB 1.554 33.421 31.823 0.074 0.000 0.988 211 V HN 0.635 nan 8.190 nan 0.000 0.431 212 V N 4.374 124.388 119.914 0.167 0.000 2.509 212 V HA 0.047 4.167 4.120 -0.000 0.000 0.297 212 V C 1.113 177.197 176.094 -0.017 0.000 1.014 212 V CA 1.408 63.663 62.300 -0.075 0.000 1.127 212 V CB 0.758 32.568 31.823 -0.021 0.000 0.925 212 V HN 1.101 nan 8.190 nan 0.000 0.480 213 S N 5.210 120.852 115.700 -0.097 0.000 3.393 213 S HA 0.368 4.838 4.470 -0.000 0.000 0.209 213 S C -0.022 174.710 174.600 0.221 0.000 0.897 213 S CA 0.165 58.468 58.200 0.171 0.000 0.825 213 S CB 0.549 63.870 63.200 0.201 0.000 0.898 213 S HN 0.889 nan 8.310 nan 0.000 0.615 214 W N 0.068 121.271 121.300 -0.162 0.000 2.874 214 W HA 0.627 5.287 4.660 -0.000 0.000 0.403 214 W C -0.513 175.936 176.519 -0.116 0.000 1.144 214 W CA -0.367 56.887 57.345 -0.151 0.000 1.175 214 W CB 0.285 29.651 29.460 -0.157 0.000 1.483 214 W HN 0.736 nan 8.180 nan 0.000 0.591 215 G N 0.059 108.891 108.800 0.054 0.000 2.328 215 G HA2 0.292 4.252 3.960 -0.000 0.000 0.295 215 G HA3 0.292 4.252 3.960 -0.000 0.000 0.295 215 G C -2.057 172.971 174.900 0.213 0.000 1.413 215 G CA -1.012 44.010 45.100 -0.129 0.000 0.817 215 G HN 0.445 nan 8.290 nan 0.000 0.546 216 E N 0.888 121.208 120.200 0.199 0.000 1.941 216 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 216 E C 1.023 177.646 176.600 0.039 0.000 1.113 216 E CA 0.527 57.010 56.400 0.139 0.000 0.878 216 E CB 0.910 30.648 29.700 0.063 0.000 1.070 216 E HN 1.469 nan 8.360 nan 0.000 0.399 217 G N 2.540 111.371 108.800 0.052 0.000 2.633 217 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 217 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 217 G C -0.278 174.627 174.900 0.008 0.000 1.310 217 G CA -0.225 44.890 45.100 0.025 0.000 0.914 217 G HN 0.637 nan 8.290 nan 0.000 0.569 218 c N -0.539 118.061 118.600 0.001 0.000 2.441 218 c HA 0.838 5.408 4.570 -0.000 0.000 0.318 218 c C 1.235 175.317 174.090 -0.014 0.000 1.222 218 c CA 0.571 56.897 56.329 -0.006 0.000 1.474 218 c CB 0.456 42.971 42.510 0.008 0.000 2.125 218 c HN 2.666 nan 8.230 nan 0.000 0.479 219 A N 1.926 124.733 122.820 -0.021 0.000 2.798 219 A HA -0.185 4.135 4.320 -0.000 0.000 0.282 219 A C 0.359 177.923 177.584 -0.034 0.000 1.464 219 A CA 0.996 53.018 52.037 -0.024 0.000 0.844 219 A CB -1.493 17.499 19.000 -0.014 0.000 1.006 219 A HN 0.866 nan 8.150 nan 0.000 0.577 220 Q N -0.846 118.925 119.800 -0.049 0.000 2.299 220 Q HA 0.412 4.752 4.340 -0.000 0.000 0.246 220 Q C -2.384 173.565 176.000 -0.085 0.000 0.935 220 Q CA -1.958 53.807 55.803 -0.064 0.000 0.887 220 Q CB -0.027 28.665 28.738 -0.078 0.000 1.223 220 Q HN 0.378 nan 8.270 nan 0.000 0.439 221 P HA -0.062 nan 4.420 nan 0.000 0.264 221 P C -0.504 176.721 177.300 -0.124 0.000 1.183 221 P CA 0.477 63.528 63.100 -0.082 0.000 0.763 221 P CB 0.146 31.807 31.700 -0.066 0.000 0.807 222 N N 0.611 119.241 118.700 -0.116 0.000 2.693 222 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 222 N C -0.414 174.916 175.510 -0.300 0.000 1.119 222 N CA 0.435 53.395 53.050 -0.151 0.000 0.717 222 N CB -0.755 37.654 38.487 -0.131 0.000 1.071 222 N HN 0.366 nan 8.380 nan 0.000 0.555 223 R N -0.805 119.520 120.500 -0.292 0.000 2.653 223 R HA 0.292 4.632 4.340 -0.000 0.000 0.269 223 R C -2.721 173.517 176.300 -0.105 0.000 1.603 223 R CA -1.472 54.350 56.100 -0.463 0.000 1.671 223 R CB 0.504 30.532 30.300 -0.452 0.000 1.300 223 R HN 0.127 nan 8.270 nan 0.000 0.668 224 P HA 0.047 nan 4.420 nan 0.000 0.270 224 P C 0.631 177.948 177.300 0.028 0.000 1.223 224 P CA -0.066 63.066 63.100 0.053 0.000 0.785 224 P CB 0.680 32.419 31.700 0.066 0.000 0.923 225 G N 2.109 110.893 108.800 -0.027 0.000 2.380 225 G HA2 0.312 4.272 3.960 -0.000 0.000 0.242 225 G HA3 0.312 4.272 3.960 -0.000 0.000 0.242 225 G C -0.371 174.374 174.900 -0.259 0.000 1.298 225 G CA -0.275 44.724 45.100 -0.168 0.000 0.878 225 G HN 0.348 nan 8.290 nan 0.000 0.542 226 I N 1.803 122.026 120.570 -0.578 0.000 2.354 226 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 226 I C -0.701 175.091 176.117 -0.541 0.000 0.989 226 I CA -1.192 59.770 61.300 -0.564 0.000 1.188 226 I CB 0.916 38.280 38.000 -1.060 0.000 1.342 226 I HN 0.344 nan 8.210 nan 0.000 0.457 227 Y N 2.657 122.877 120.300 -0.134 0.000 2.549 227 Y HA 0.413 4.963 4.550 -0.000 0.000 0.339 227 Y C 0.878 176.779 175.900 0.002 0.000 1.053 227 Y CA -0.892 57.179 58.100 -0.048 0.000 1.105 227 Y CB 1.405 39.827 38.460 -0.063 0.000 1.258 227 Y HN 0.416 nan 8.280 nan 0.000 0.478 228 T N 2.536 117.198 114.554 0.181 0.000 2.814 228 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 228 T C 0.143 174.950 174.700 0.178 0.000 0.956 228 T CA -0.588 61.603 62.100 0.152 0.000 1.123 228 T CB 0.090 69.009 68.868 0.085 0.000 0.902 228 T HN 0.405 nan 8.240 nan 0.000 0.528 229 R N 3.613 124.226 120.500 0.189 0.000 2.345 229 R HA 0.170 4.510 4.340 -0.000 0.000 0.331 229 R C 1.057 177.525 176.300 0.280 0.000 1.067 229 R CA -0.244 55.974 56.100 0.198 0.000 0.962 229 R CB -0.109 30.298 30.300 0.179 0.000 0.987 229 R HN 0.534 nan 8.270 nan 0.000 0.451 230 V N 3.306 123.354 119.914 0.223 0.000 2.287 230 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 230 V C 2.375 178.626 176.094 0.262 0.000 1.053 230 V CA 2.484 64.928 62.300 0.241 0.000 1.027 230 V CB -0.737 31.178 31.823 0.154 0.000 0.646 230 V HN 0.974 nan 8.190 nan 0.000 0.447 231 T N -2.097 112.604 114.554 0.244 0.000 2.778 231 T HA -0.334 4.016 4.350 -0.000 0.000 0.269 231 T C 1.813 176.590 174.700 0.128 0.000 1.050 231 T CA 2.020 64.230 62.100 0.184 0.000 1.137 231 T CB -0.694 68.279 68.868 0.174 0.000 0.860 231 T HN 0.500 nan 8.240 nan 0.000 0.468 232 Y N 1.349 121.644 120.300 -0.009 0.000 2.421 232 Y HA 0.026 4.576 4.550 -0.000 0.000 0.292 232 Y C 0.848 176.490 175.900 -0.430 0.000 1.136 232 Y CA 0.515 58.463 58.100 -0.253 0.000 1.255 232 Y CB -0.072 38.157 38.460 -0.386 0.000 0.991 232 Y HN 0.326 nan 8.280 nan 0.000 0.552 233 Y N -1.412 119.044 120.300 0.261 0.000 2.716 233 Y HA 0.198 4.748 4.550 -0.000 0.000 0.260 233 Y C 1.271 177.295 175.900 0.207 0.000 1.141 233 Y CA -0.448 57.813 58.100 0.269 0.000 1.168 233 Y CB -0.228 38.402 38.460 0.284 0.000 1.189 233 Y HN -0.036 nan 8.280 nan 0.000 0.549 234 L N -0.261 121.057 121.223 0.157 0.000 2.012 234 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 234 L C 1.717 178.532 176.870 -0.091 0.000 1.073 234 L CA 1.556 56.358 54.840 -0.063 0.000 0.748 234 L CB -0.193 41.858 42.059 -0.013 0.000 0.891 234 L HN 0.243 nan 8.230 nan 0.000 0.431 235 D N -0.972 119.494 120.400 0.110 0.000 2.104 235 D HA -0.260 4.380 4.640 -0.000 0.000 0.194 235 D C 1.670 178.099 176.300 0.215 0.000 0.994 235 D CA 1.305 55.406 54.000 0.168 0.000 0.830 235 D CB -0.387 40.505 40.800 0.154 0.000 0.959 235 D HN 0.426 nan 8.370 nan 0.000 0.452 236 W N 1.593 122.981 121.300 0.147 0.000 2.355 236 W HA -0.122 4.538 4.660 -0.000 0.000 0.309 236 W C 2.200 178.844 176.519 0.209 0.000 1.206 236 W CA 1.260 58.730 57.345 0.209 0.000 1.284 236 W CB -0.476 29.203 29.460 0.364 0.000 1.145 236 W HN -0.116 nan 8.180 nan 0.000 0.502 237 I N -0.508 120.165 120.570 0.173 0.000 2.163 237 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 237 I C 2.149 178.154 176.117 -0.188 0.000 1.085 237 I CA 2.023 63.259 61.300 -0.107 0.000 1.347 237 I CB -0.997 36.958 38.000 -0.076 0.000 1.044 237 I HN 0.061 nan 8.210 nan 0.000 0.408 238 H N -1.638 117.400 119.070 -0.052 0.000 2.521 238 H HA -0.189 4.367 4.556 -0.000 0.000 0.286 238 H C 2.069 177.267 175.328 -0.216 0.000 1.034 238 H CA 0.764 56.738 56.048 -0.123 0.000 1.278 238 H CB -0.113 29.617 29.762 -0.053 0.000 1.386 238 H HN 0.391 nan 8.280 nan 0.000 0.567 239 H N -0.592 118.333 119.070 -0.241 0.000 2.456 239 H HA -0.159 4.397 4.556 -0.000 0.000 0.296 239 H C 0.911 175.815 175.328 -0.707 0.000 1.079 239 H CA 1.606 57.363 56.048 -0.485 0.000 1.322 239 H CB 0.200 29.565 29.762 -0.661 0.000 1.388 239 H HN 0.397 nan 8.280 nan 0.000 0.538 240 Y N -1.843 118.186 120.300 -0.451 0.000 2.581 240 Y HA 0.258 4.808 4.550 -0.000 0.000 0.271 240 Y C 0.305 175.630 175.900 -0.958 0.000 1.100 240 Y CA -0.078 57.623 58.100 -0.664 0.000 1.281 240 Y CB 0.982 38.933 38.460 -0.849 0.000 1.237 240 Y HN -0.103 nan 8.280 nan 0.000 0.514 241 V N 3.313 122.793 119.914 -0.722 0.000 2.334 241 V HA 0.327 4.447 4.120 -0.000 0.000 0.281 241 V C -2.379 173.492 176.094 -0.371 0.000 1.016 241 V CA -2.386 59.391 62.300 -0.872 0.000 0.832 241 V CB 0.909 32.298 31.823 -0.723 0.000 0.999 241 V HN -0.053 nan 8.190 nan 0.000 0.439 242 P HA 0.467 nan 4.420 nan 0.000 0.262 242 P C -0.078 177.227 177.300 0.009 0.000 1.182 242 P CA 0.607 63.644 63.100 -0.105 0.000 0.761 242 P CB 0.328 32.022 31.700 -0.009 0.000 0.795 243 K N 0.000 120.371 120.400 -0.049 0.000 2.780 243 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 243 K CA 0.000 nan 56.287 nan 0.000 0.838 243 K CB 0.000 nan 32.500 nan 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543