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 3o45_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMSWIRQP SGKGLEWLAH DATA SEQUENCE IYWDDDKRYN PSLKSRLTIS KDTSRNQVFL KVDTADTATY YcARLYGFTF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.949 176.000 -0.086 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 2 V N 2.320 122.090 119.914 -0.241 0.000 2.384 2 V HA 0.584 4.704 4.120 0.000 0.000 0.287 2 V C -0.363 175.655 176.094 -0.126 0.000 1.020 2 V CA -0.122 61.998 62.300 -0.299 0.000 0.850 2 V CB 1.180 32.495 31.823 -0.845 0.000 0.987 2 V HN 0.726 nan 8.190 nan 0.000 0.436 3 T N 3.420 117.987 114.554 0.022 0.000 2.893 3 T HA 0.878 5.228 4.350 0.000 0.000 0.291 3 T C -1.073 173.714 174.700 0.144 0.000 1.028 3 T CA -0.731 61.424 62.100 0.091 0.000 0.995 3 T CB 1.811 70.719 68.868 0.067 0.000 1.051 3 T HN 0.210 nan 8.240 nan 0.000 0.470 4 L N 1.377 122.696 121.223 0.160 0.000 2.388 4 L HA 0.731 5.072 4.340 0.000 0.000 0.264 4 L C -0.307 176.633 176.870 0.118 0.000 0.998 4 L CA -0.729 54.205 54.840 0.158 0.000 0.817 4 L CB 2.337 44.486 42.059 0.149 0.000 1.338 4 L HN 0.824 nan 8.230 nan 0.000 0.414 5 K N 1.562 122.015 120.400 0.088 0.000 2.541 5 K HA 0.564 4.884 4.320 0.000 0.000 0.250 5 K C -1.290 175.365 176.600 0.091 0.000 0.950 5 K CA -0.578 55.759 56.287 0.083 0.000 0.805 5 K CB 1.556 34.090 32.500 0.057 0.000 1.166 5 K HN 0.567 nan 8.250 nan 0.000 0.430 6 E N 1.188 121.461 120.200 0.122 0.000 2.266 6 E HA 0.270 4.620 4.350 0.000 0.000 0.277 6 E C -0.934 175.755 176.600 0.149 0.000 1.018 6 E CA -0.372 56.145 56.400 0.195 0.000 0.840 6 E CB 1.652 31.510 29.700 0.264 0.000 1.082 6 E HN 0.553 nan 8.360 nan 0.000 0.395 7 S N 0.387 116.185 115.700 0.163 0.000 2.536 7 S HA 0.910 5.380 4.470 0.000 0.000 0.287 7 S C -0.103 174.529 174.600 0.054 0.000 1.101 7 S CA -0.636 57.616 58.200 0.086 0.000 0.950 7 S CB 1.980 65.221 63.200 0.069 0.000 1.056 7 S HN 0.588 nan 8.310 nan 0.000 0.481 8 G N 0.716 109.516 108.800 0.000 0.000 2.827 8 G HA2 0.669 4.629 3.960 0.000 0.000 0.296 8 G HA3 0.669 4.629 3.960 0.000 0.000 0.296 8 G C -2.528 172.338 174.900 -0.058 0.000 1.362 8 G CA -1.224 43.844 45.100 -0.053 0.000 0.809 8 G HN 0.533 nan 8.290 nan 0.000 0.522 9 P HA 0.152 nan 4.420 nan 0.000 0.227 9 P C 1.510 178.776 177.300 -0.056 0.000 1.161 9 P CA 1.555 64.618 63.100 -0.062 0.000 0.788 9 P CB 0.376 32.035 31.700 -0.068 0.000 0.822 10 G N 0.031 108.792 108.800 -0.065 0.000 2.640 10 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 10 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 10 G C 0.142 175.006 174.900 -0.060 0.000 1.222 10 G CA 0.231 45.286 45.100 -0.074 0.000 0.729 10 G HN 0.537 nan 8.290 nan 0.000 0.516 11 I N 0.456 121.008 120.570 -0.030 0.000 2.918 11 I HA 0.627 4.797 4.170 0.000 0.000 0.301 11 I C -1.606 174.525 176.117 0.023 0.000 1.312 11 I CA -1.149 60.158 61.300 0.012 0.000 1.007 11 I CB 1.893 39.928 38.000 0.059 0.000 1.281 11 I HN 0.905 nan 8.210 nan 0.000 0.440 12 L N 3.261 124.507 121.223 0.039 0.000 2.794 12 L HA 0.508 4.848 4.340 0.000 0.000 0.261 12 L C -1.223 175.671 176.870 0.040 0.000 0.989 12 L CA -0.649 54.207 54.840 0.026 0.000 0.900 12 L CB 1.375 43.427 42.059 -0.011 0.000 1.473 12 L HN 0.621 nan 8.230 nan 0.000 0.414 13 Q N 1.195 121.013 119.800 0.030 0.000 2.394 13 Q HA 0.409 4.749 4.340 0.000 0.000 0.248 13 Q C -2.188 173.823 176.000 0.018 0.000 0.992 13 Q CA -1.443 54.377 55.803 0.029 0.000 0.888 13 Q CB 0.731 29.480 28.738 0.019 0.000 1.257 13 Q HN 0.491 nan 8.270 nan 0.000 0.462 14 P HA -0.140 nan 4.420 nan 0.000 0.269 14 P C 0.066 177.368 177.300 0.003 0.000 1.217 14 P CA 0.845 63.954 63.100 0.014 0.000 0.783 14 P CB 0.663 32.374 31.700 0.018 0.000 0.898 15 S N -1.372 114.326 115.700 -0.003 0.000 2.105 15 S HA -0.246 4.224 4.470 0.000 0.000 0.242 15 S C 0.368 174.957 174.600 -0.019 0.000 1.128 15 S CA 0.904 59.097 58.200 -0.010 0.000 1.482 15 S CB -2.130 61.066 63.200 -0.008 0.000 1.865 15 S HN 0.586 nan 8.310 nan 0.000 0.577 16 Q N 1.454 121.242 119.800 -0.019 0.000 2.396 16 Q HA 0.549 4.889 4.340 0.000 0.000 0.221 16 Q C -0.258 175.715 176.000 -0.045 0.000 1.025 16 Q CA 0.429 56.214 55.803 -0.030 0.000 0.946 16 Q CB 0.524 29.246 28.738 -0.026 0.000 1.224 16 Q HN 0.468 nan 8.270 nan 0.000 0.539 17 T N 1.555 116.074 114.554 -0.058 0.000 2.794 17 T HA 0.339 4.689 4.350 0.000 0.000 0.280 17 T C -0.857 173.780 174.700 -0.105 0.000 0.987 17 T CA -0.622 61.431 62.100 -0.079 0.000 0.993 17 T CB 0.611 69.432 68.868 -0.078 0.000 0.939 17 T HN 0.246 nan 8.240 nan 0.000 0.449 18 L N 3.819 124.958 121.223 -0.140 0.000 2.278 18 L HA 0.478 4.818 4.340 0.000 0.000 0.287 18 L C -0.212 176.519 176.870 -0.231 0.000 1.072 18 L CA 0.207 54.927 54.840 -0.200 0.000 0.819 18 L CB 0.561 42.456 42.059 -0.274 0.000 1.176 18 L HN 0.509 nan 8.230 nan 0.000 0.435 19 S N 6.566 122.144 115.700 -0.203 0.000 2.461 19 S HA 0.602 5.073 4.470 0.000 0.000 0.322 19 S C -0.274 174.202 174.600 -0.207 0.000 1.063 19 S CA -0.487 57.598 58.200 -0.192 0.000 1.120 19 S CB 0.447 63.565 63.200 -0.138 0.000 0.968 19 S HN 0.535 nan 8.310 nan 0.000 0.467 20 L N 2.585 123.625 121.223 -0.305 0.000 2.344 20 L HA 0.655 4.995 4.340 0.000 0.000 0.272 20 L C 0.197 177.071 176.870 0.006 0.000 1.035 20 L CA -0.429 54.222 54.840 -0.315 0.000 0.807 20 L CB 1.860 43.407 42.059 -0.853 0.000 1.237 20 L HN 0.442 nan 8.230 nan 0.000 0.442 21 T N 0.224 114.936 114.554 0.262 0.000 2.886 21 T HA 0.272 4.622 4.350 0.000 0.000 0.292 21 T C -1.352 173.636 174.700 0.481 0.000 1.012 21 T CA -0.379 61.989 62.100 0.448 0.000 0.982 21 T CB 1.636 70.711 68.868 0.345 0.000 1.018 21 T HN 0.603 nan 8.240 nan 0.000 0.451 22 c N 3.624 122.414 118.600 0.317 0.000 2.335 22 c HA 0.658 5.228 4.570 0.000 0.000 0.318 22 c C 0.048 174.136 174.090 -0.003 0.000 1.150 22 c CA -0.430 55.953 56.329 0.090 0.000 1.466 22 c CB -1.190 41.206 42.510 -0.189 0.000 2.024 22 c HN 0.886 nan 8.230 nan 0.000 0.429 23 S N 5.834 121.525 115.700 -0.015 0.000 2.438 23 S HA 0.718 5.188 4.470 0.000 0.000 0.293 23 S C -0.546 173.994 174.600 -0.099 0.000 1.141 23 S CA -0.347 57.764 58.200 -0.148 0.000 1.080 23 S CB 0.325 63.464 63.200 -0.101 0.000 0.978 23 S HN 0.713 nan 8.310 nan 0.000 0.479 24 F N 0.267 120.097 119.950 -0.199 0.000 2.593 24 F HA 0.918 5.445 4.527 -0.000 0.000 0.320 24 F C -0.139 175.450 175.800 -0.351 0.000 1.060 24 F CA -1.190 56.655 58.000 -0.260 0.000 0.940 24 F CB 1.178 39.973 39.000 -0.343 0.000 1.268 24 F HN 0.461 nan 8.300 nan 0.000 0.475 25 S N -0.619 115.062 115.700 -0.031 0.000 2.564 25 S HA 0.749 5.219 4.470 0.000 0.000 0.274 25 S C 0.019 174.589 174.600 -0.051 0.000 1.124 25 S CA -0.395 57.744 58.200 -0.101 0.000 0.869 25 S CB 1.218 64.368 63.200 -0.082 0.000 1.105 25 S HN 2.362 nan 8.310 nan 0.000 0.472 26 G N 0.293 109.060 108.800 -0.055 0.000 2.195 26 G HA2 -0.031 3.929 3.960 0.000 0.000 0.224 26 G HA3 -0.031 3.929 3.960 0.000 0.000 0.224 26 G C -0.225 174.738 174.900 0.104 0.000 0.990 26 G CA 0.286 45.393 45.100 0.011 0.000 0.639 26 G HN 1.977 nan 8.290 nan 0.000 0.514 27 F N -1.115 118.817 119.950 -0.030 0.000 2.773 27 F HA 0.849 5.376 4.527 -0.000 0.000 0.314 27 F C -0.666 175.169 175.800 0.058 0.000 1.160 27 F CA -0.885 57.057 58.000 -0.096 0.000 0.920 27 F CB 1.219 40.053 39.000 -0.275 0.000 1.323 27 F HN 0.481 nan 8.300 nan 0.000 0.457 28 S N 0.832 116.633 115.700 0.167 0.000 2.538 28 S HA 0.536 5.006 4.470 0.000 0.000 0.288 28 S C -0.242 174.487 174.600 0.215 0.000 1.108 28 S CA -0.773 57.521 58.200 0.157 0.000 0.971 28 S CB 1.428 64.672 63.200 0.074 0.000 1.041 28 S HN 0.856 nan 8.310 nan 0.000 0.483 29 L N 3.843 125.225 121.223 0.265 0.000 2.675 29 L HA 0.075 4.415 4.340 0.000 0.000 0.239 29 L C 1.810 178.833 176.870 0.256 0.000 1.151 29 L CA 0.398 55.394 54.840 0.260 0.000 0.905 29 L CB -0.384 41.840 42.059 0.274 0.000 1.057 29 L HN 0.804 nan 8.230 nan 0.000 0.435 30 S N -3.560 112.252 115.700 0.187 0.000 2.517 30 S HA 0.035 4.505 4.470 0.000 0.000 0.214 30 S C 0.952 175.636 174.600 0.139 0.000 0.991 30 S CA -0.343 57.963 58.200 0.177 0.000 0.906 30 S CB -0.124 63.144 63.200 0.114 0.000 0.789 30 S HN 0.214 nan 8.310 nan 0.000 0.513 31 T N 3.270 117.857 114.554 0.055 0.000 2.814 31 T HA 0.305 4.655 4.350 0.000 0.000 0.297 31 T C 0.040 174.564 174.700 -0.293 0.000 0.956 31 T CA -0.010 62.038 62.100 -0.086 0.000 1.123 31 T CB 1.124 69.889 68.868 -0.172 0.000 0.902 31 T HN 0.349 nan 8.240 nan 0.000 0.528 32 S N 2.446 117.886 115.700 -0.433 0.000 2.525 32 S HA 0.389 4.859 4.470 0.000 0.000 0.285 32 S C 1.527 175.520 174.600 -1.013 0.000 1.283 32 S CA 0.768 58.331 58.200 -1.063 0.000 1.072 32 S CB -0.546 62.377 63.200 -0.462 0.000 0.867 32 S HN 1.121 nan 8.310 nan 0.000 0.492 33 G N 4.657 112.284 108.800 -1.956 0.000 2.254 33 G HA2 -0.196 3.765 3.960 0.000 0.000 0.225 33 G HA3 -0.196 3.765 3.960 0.000 0.000 0.225 33 G C 0.249 175.120 174.900 -0.049 0.000 1.003 33 G CA 0.021 44.643 45.100 -0.798 0.000 0.622 33 G HN 0.621 nan 8.290 nan 0.000 0.507 34 M N 1.302 120.875 119.600 -0.046 0.000 2.248 34 M HA 0.618 5.098 4.480 0.000 0.000 0.337 34 M C 0.405 176.900 176.300 0.325 0.000 1.121 34 M CA 0.806 56.141 55.300 0.058 0.000 1.155 34 M CB 0.792 33.327 32.600 -0.108 0.000 1.514 34 M HN 0.259 nan 8.290 nan 0.000 0.452 35 S N 0.998 116.674 115.700 -0.040 0.000 2.565 35 S HA 0.479 4.949 4.470 0.000 0.000 0.274 35 S C -2.019 172.402 174.600 -0.298 0.000 1.144 35 S CA -0.865 57.363 58.200 0.046 0.000 0.849 35 S CB 1.080 64.514 63.200 0.390 0.000 1.103 35 S HN 0.641 nan 8.310 nan 0.000 0.455 36 W N 2.163 123.375 121.300 -0.146 0.000 2.478 36 W HA 0.757 5.417 4.660 0.000 0.000 0.318 36 W C -0.463 175.950 176.519 -0.176 0.000 1.062 36 W CA -0.374 56.897 57.345 -0.124 0.000 1.210 36 W CB 0.824 30.242 29.460 -0.070 0.000 1.325 36 W HN 0.367 nan 8.180 nan 0.000 0.496 37 I N 4.014 124.687 120.570 0.171 0.000 2.647 37 I HA 0.533 4.703 4.170 0.000 0.000 0.295 37 I C -0.168 176.086 176.117 0.229 0.000 1.078 37 I CA -1.434 59.954 61.300 0.146 0.000 1.048 37 I CB 2.071 40.127 38.000 0.093 0.000 1.239 37 I HN 0.422 nan 8.210 nan 0.000 0.421 38 R N 4.162 124.704 120.500 0.071 0.000 2.892 38 R HA 0.753 5.093 4.340 0.000 0.000 0.265 38 R C -1.157 175.123 176.300 -0.033 0.000 1.025 38 R CA -0.892 55.093 56.100 -0.191 0.000 0.982 38 R CB 2.273 32.143 30.300 -0.717 0.000 1.185 38 R HN 0.669 nan 8.270 nan 0.000 0.484 39 Q N 1.627 121.376 119.800 -0.084 0.000 2.567 39 Q HA 0.314 4.654 4.340 0.000 0.000 0.233 39 Q C -2.742 173.251 176.000 -0.012 0.000 0.833 39 Q CA -1.853 53.971 55.803 0.035 0.000 0.844 39 Q CB 2.427 31.287 28.738 0.204 0.000 1.423 39 Q HN 0.488 nan 8.270 nan 0.000 0.442 40 P HA 0.035 nan 4.420 nan 0.000 0.270 40 P C -0.590 176.726 177.300 0.027 0.000 1.223 40 P CA 0.058 63.157 63.100 -0.002 0.000 0.785 40 P CB 0.742 32.449 31.700 0.011 0.000 0.923 41 S N 1.040 116.762 115.700 0.036 0.000 2.552 41 S HA 0.281 4.751 4.470 0.000 0.000 0.289 41 S C 1.318 175.945 174.600 0.045 0.000 1.304 41 S CA 1.011 59.239 58.200 0.047 0.000 1.063 41 S CB -0.811 62.423 63.200 0.058 0.000 0.848 41 S HN 0.912 nan 8.310 nan 0.000 0.499 42 G N 2.245 111.070 108.800 0.043 0.000 2.356 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.296 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.296 42 G C -0.176 174.744 174.900 0.032 0.000 1.022 42 G CA 0.963 46.084 45.100 0.036 0.000 0.961 42 G HN 0.688 nan 8.290 nan 0.000 0.510 43 K N -1.119 119.301 120.400 0.033 0.000 2.495 43 K HA 0.679 4.999 4.320 0.000 0.000 0.268 43 K C 0.947 177.567 176.600 0.033 0.000 1.008 43 K CA -0.336 55.970 56.287 0.032 0.000 0.882 43 K CB 1.096 33.616 32.500 0.032 0.000 1.443 43 K HN 0.405 nan 8.250 nan 0.000 0.447 44 G N 0.887 109.708 108.800 0.035 0.000 2.616 44 G HA2 0.346 4.306 3.960 0.000 0.000 0.268 44 G HA3 0.346 4.306 3.960 0.000 0.000 0.268 44 G C -0.564 174.370 174.900 0.057 0.000 1.213 44 G CA -0.715 44.408 45.100 0.039 0.000 0.926 44 G HN 0.431 nan 8.290 nan 0.000 0.523 45 L N -0.130 121.134 121.223 0.069 0.000 2.371 45 L HA 0.387 4.727 4.340 0.000 0.000 0.272 45 L C 0.459 177.405 176.870 0.126 0.000 1.124 45 L CA -0.119 54.788 54.840 0.111 0.000 0.816 45 L CB 1.253 43.393 42.059 0.134 0.000 1.129 45 L HN 0.558 nan 8.230 nan 0.000 0.448 46 E N 2.528 122.809 120.200 0.136 0.000 2.255 46 E HA 0.115 4.465 4.350 0.000 0.000 0.256 46 E C -1.536 175.179 176.600 0.192 0.000 0.887 46 E CA -0.773 55.718 56.400 0.151 0.000 0.782 46 E CB 1.083 30.840 29.700 0.095 0.000 1.214 46 E HN 0.495 nan 8.360 nan 0.000 0.417 47 W N 6.900 128.238 121.300 0.063 0.000 2.303 47 W HA 0.173 4.833 4.660 -0.000 0.000 0.318 47 W C -0.389 176.191 176.519 0.101 0.000 1.362 47 W CA -0.050 57.327 57.345 0.054 0.000 1.234 47 W CB 0.551 30.033 29.460 0.037 0.000 1.248 47 W HN 0.672 nan 8.180 nan 0.000 0.546 48 L N 4.758 125.580 121.223 -0.669 0.000 2.262 48 L HA 0.498 4.838 4.340 0.000 0.000 0.197 48 L C 0.999 177.220 176.870 -1.081 0.000 1.073 48 L CA 0.446 54.939 54.840 -0.578 0.000 0.800 48 L CB -0.765 41.188 42.059 -0.177 0.000 0.987 48 L HN 0.532 nan 8.230 nan 0.000 0.470 49 A N -1.659 120.425 122.820 -1.227 0.000 2.601 49 A HA 0.627 4.947 4.320 0.000 0.000 0.291 49 A C -1.924 175.538 177.584 -0.204 0.000 1.075 49 A CA -0.364 51.179 52.037 -0.823 0.000 0.671 49 A CB 1.218 20.036 19.000 -0.304 0.000 1.277 49 A HN 0.277 nan 8.150 nan 0.000 0.417 50 H N -0.554 118.521 119.070 0.009 0.000 2.930 50 H HA 0.795 5.351 4.556 0.000 0.000 0.371 50 H C -1.669 173.591 175.328 -0.114 0.000 1.169 50 H CA -0.473 55.637 56.048 0.102 0.000 1.157 50 H CB 1.480 31.422 29.762 0.300 0.000 1.789 50 H HN 0.818 nan 8.280 nan 0.000 0.547 51 I N 4.902 125.014 120.570 -0.762 0.000 2.533 51 I HA 0.319 4.489 4.170 0.000 0.000 0.290 51 I C -1.324 174.457 176.117 -0.560 0.000 1.056 51 I CA -0.629 60.396 61.300 -0.457 0.000 1.057 51 I CB 0.788 38.684 38.000 -0.173 0.000 1.240 51 I HN 0.609 nan 8.210 nan 0.000 0.423 52 Y N 5.002 125.251 120.300 -0.085 0.000 2.408 52 Y HA 0.164 4.714 4.550 0.000 0.000 0.324 52 Y C 0.742 176.668 175.900 0.042 0.000 1.302 52 Y CA 0.053 58.182 58.100 0.048 0.000 1.384 52 Y CB 0.392 38.766 38.460 -0.144 0.000 1.367 52 Y HN 0.729 nan 8.280 nan 0.000 0.525 53 W N 0.043 121.499 121.300 0.259 0.000 2.425 53 W HA -0.068 4.592 4.660 0.000 0.000 0.277 53 W C 0.561 177.163 176.519 0.138 0.000 1.231 53 W CA 1.117 58.555 57.345 0.155 0.000 1.248 53 W CB -0.298 29.244 29.460 0.138 0.000 1.117 53 W HN 0.469 nan 8.180 nan 0.000 0.568 54 D N -0.139 119.834 120.400 -0.713 0.000 2.395 54 D HA 0.008 4.648 4.640 0.000 0.000 0.226 54 D C 0.372 176.538 176.300 -0.224 0.000 1.146 54 D CA 0.475 54.167 54.000 -0.514 0.000 0.830 54 D CB -0.808 39.524 40.800 -0.779 0.000 0.958 54 D HN 0.247 nan 8.370 nan 0.000 0.501 55 D N -0.617 119.726 120.400 -0.095 0.000 2.946 55 D HA -0.208 4.432 4.640 0.000 0.000 0.202 55 D C -0.634 175.675 176.300 0.016 0.000 1.068 55 D CA 1.011 55.007 54.000 -0.007 0.000 1.011 55 D CB -0.991 39.815 40.800 0.009 0.000 1.105 55 D HN 0.384 nan 8.370 nan 0.000 0.425 56 D N 0.559 120.960 120.400 0.001 0.000 2.424 56 D HA 0.241 4.881 4.640 0.000 0.000 0.244 56 D C -0.084 176.350 176.300 0.224 0.000 1.134 56 D CA 0.568 54.627 54.000 0.098 0.000 0.881 56 D CB 0.510 41.322 40.800 0.021 0.000 1.191 56 D HN 0.208 nan 8.370 nan 0.000 0.445 57 K N 3.274 123.771 120.400 0.161 0.000 2.316 57 K HA 0.562 4.883 4.320 0.000 0.000 0.251 57 K C -0.270 176.345 176.600 0.025 0.000 0.934 57 K CA -1.041 55.260 56.287 0.023 0.000 0.802 57 K CB 2.196 34.664 32.500 -0.053 0.000 1.171 57 K HN 0.202 nan 8.250 nan 0.000 0.426 58 R N 1.881 122.339 120.500 -0.070 0.000 2.670 58 R HA 0.475 4.815 4.340 0.000 0.000 0.289 58 R C -1.087 175.138 176.300 -0.125 0.000 0.965 58 R CA -0.810 55.370 56.100 0.133 0.000 0.899 58 R CB 1.128 31.698 30.300 0.450 0.000 1.173 58 R HN 0.594 nan 8.270 nan 0.000 0.456 59 Y N -0.304 120.201 120.300 0.342 0.000 2.545 59 Y HA 0.266 4.816 4.550 0.000 0.000 0.348 59 Y C 0.581 176.609 175.900 0.213 0.000 1.002 59 Y CA -1.032 57.133 58.100 0.108 0.000 1.039 59 Y CB 1.500 39.997 38.460 0.062 0.000 1.271 59 Y HN 0.422 nan 8.280 nan 0.000 0.467 60 N N 3.473 122.272 118.700 0.165 0.000 2.416 60 N HA 0.087 4.827 4.740 0.000 0.000 0.265 60 N C -2.057 173.586 175.510 0.221 0.000 1.195 60 N CA -1.461 51.754 53.050 0.274 0.000 0.943 60 N CB 1.138 39.700 38.487 0.124 0.000 1.115 60 N HN 0.338 nan 8.380 nan 0.000 0.481 61 P HA -0.218 nan 4.420 nan 0.000 0.218 61 P C 1.325 178.688 177.300 0.106 0.000 1.152 61 P CA 1.676 64.872 63.100 0.160 0.000 0.857 61 P CB 0.142 31.931 31.700 0.148 0.000 0.787 62 S N -1.438 114.324 115.700 0.103 0.000 2.387 62 S HA -0.048 4.422 4.470 0.000 0.000 0.226 62 S C 1.655 176.284 174.600 0.049 0.000 1.026 62 S CA 0.960 59.203 58.200 0.071 0.000 0.972 62 S CB -1.226 62.018 63.200 0.074 0.000 0.814 62 S HN 0.116 nan 8.310 nan 0.000 0.477 63 L N 0.690 121.943 121.223 0.051 0.000 2.693 63 L HA 0.355 4.695 4.340 0.000 0.000 0.235 63 L C 2.275 179.137 176.870 -0.014 0.000 1.127 63 L CA -0.081 54.771 54.840 0.020 0.000 0.914 63 L CB -0.135 41.938 42.059 0.024 0.000 1.193 63 L HN 0.280 nan 8.230 nan 0.000 0.502 64 K N 1.272 121.668 120.400 -0.006 0.000 2.089 64 K HA -0.251 4.069 4.320 0.000 0.000 0.210 64 K C 2.245 178.723 176.600 -0.203 0.000 1.048 64 K CA 2.152 58.377 56.287 -0.103 0.000 0.926 64 K CB -0.000 32.480 32.500 -0.034 0.000 0.714 64 K HN 0.389 nan 8.250 nan 0.000 0.448 65 S N 0.230 115.863 115.700 -0.112 0.000 2.419 65 S HA -0.108 4.362 4.470 0.000 0.000 0.233 65 S C 1.699 176.233 174.600 -0.111 0.000 1.016 65 S CA 0.804 58.939 58.200 -0.107 0.000 0.974 65 S CB -0.229 62.936 63.200 -0.058 0.000 0.786 65 S HN 0.378 nan 8.310 nan 0.000 0.492 66 R N 0.099 120.541 120.500 -0.096 0.000 2.312 66 R HA 0.411 4.751 4.340 0.000 0.000 0.205 66 R C -0.147 176.092 176.300 -0.101 0.000 0.904 66 R CA -0.003 56.048 56.100 -0.082 0.000 1.052 66 R CB 0.034 30.304 30.300 -0.050 0.000 1.014 66 R HN 0.380 nan 8.270 nan 0.000 0.503 67 L N 0.932 122.069 121.223 -0.142 0.000 2.322 67 L HA 0.386 4.726 4.340 0.000 0.000 0.279 67 L C -0.338 176.435 176.870 -0.161 0.000 1.036 67 L CA -0.304 54.469 54.840 -0.110 0.000 0.807 67 L CB 2.120 44.180 42.059 0.003 0.000 1.226 67 L HN -0.131 nan 8.230 nan 0.000 0.433 68 T N 3.817 118.374 114.554 0.004 0.000 3.031 68 T HA 0.445 4.795 4.350 0.000 0.000 0.305 68 T C -0.721 174.091 174.700 0.187 0.000 0.985 68 T CA -0.271 61.887 62.100 0.095 0.000 1.008 68 T CB 1.526 70.399 68.868 0.008 0.000 1.005 68 T HN 0.366 nan 8.240 nan 0.000 0.444 69 I N 3.494 124.266 120.570 0.336 0.000 2.493 69 I HA 0.762 4.932 4.170 0.000 0.000 0.298 69 I C -0.082 176.160 176.117 0.208 0.000 0.998 69 I CA -0.082 61.351 61.300 0.221 0.000 1.137 69 I CB 1.167 39.252 38.000 0.141 0.000 1.310 69 I HN 0.816 nan 8.210 nan 0.000 0.445 70 S N 6.111 121.955 115.700 0.240 0.000 2.776 70 S HA 0.723 5.194 4.470 0.000 0.000 0.292 70 S C -1.274 173.470 174.600 0.241 0.000 1.187 70 S CA -0.908 57.441 58.200 0.249 0.000 0.834 70 S CB 2.117 65.490 63.200 0.289 0.000 1.199 70 S HN 0.748 nan 8.310 nan 0.000 0.514 71 K N -0.516 120.020 120.400 0.227 0.000 2.556 71 K HA 0.647 4.967 4.320 0.000 0.000 0.274 71 K C -2.304 174.400 176.600 0.173 0.000 0.966 71 K CA -0.717 55.620 56.287 0.083 0.000 0.865 71 K CB 1.906 34.449 32.500 0.071 0.000 1.444 71 K HN 0.476 nan 8.250 nan 0.000 0.433 72 D N 1.563 122.001 120.400 0.064 0.000 2.378 72 D HA 0.204 4.844 4.640 0.000 0.000 0.265 72 D C 0.033 176.346 176.300 0.021 0.000 1.229 72 D CA -0.374 53.701 54.000 0.125 0.000 0.914 72 D CB 1.582 42.536 40.800 0.258 0.000 1.140 72 D HN 0.598 nan 8.370 nan 0.000 0.516 73 T N 0.557 115.144 114.554 0.055 0.000 2.720 73 T HA -0.180 4.170 4.350 0.000 0.000 0.268 73 T C 1.908 176.602 174.700 -0.008 0.000 1.037 73 T CA 1.992 64.123 62.100 0.053 0.000 1.144 73 T CB -0.042 68.879 68.868 0.088 0.000 0.864 73 T HN 0.502 nan 8.240 nan 0.000 0.444 74 S N 1.072 116.772 115.700 -0.001 0.000 2.469 74 S HA -0.018 4.452 4.470 0.000 0.000 0.238 74 S C 1.681 176.242 174.600 -0.066 0.000 0.998 74 S CA 0.643 58.830 58.200 -0.022 0.000 0.957 74 S CB -0.241 62.959 63.200 -0.000 0.000 0.764 74 S HN 0.447 nan 8.310 nan 0.000 0.514 75 R N 0.517 120.960 120.500 -0.094 0.000 2.543 75 R HA 0.275 4.615 4.340 0.000 0.000 0.323 75 R C -0.582 175.516 176.300 -0.337 0.000 1.002 75 R CA -0.227 55.783 56.100 -0.149 0.000 1.106 75 R CB 0.099 30.363 30.300 -0.060 0.000 1.280 75 R HN 0.210 nan 8.270 nan 0.000 0.549 76 N N 2.628 121.055 118.700 -0.455 0.000 2.688 76 N HA -0.206 4.534 4.740 0.000 0.000 0.258 76 N C -1.129 173.557 175.510 -1.375 0.000 1.016 76 N CA 1.216 53.596 53.050 -1.117 0.000 0.747 76 N CB -0.755 37.000 38.487 -1.221 0.000 0.895 76 N HN 0.465 nan 8.380 nan 0.000 0.543 77 Q N -0.961 118.436 119.800 -0.672 0.000 2.359 77 Q HA 0.706 5.046 4.340 0.000 0.000 0.274 77 Q C -0.826 174.868 176.000 -0.511 0.000 1.074 77 Q CA -0.840 54.635 55.803 -0.545 0.000 0.810 77 Q CB 2.695 31.151 28.738 -0.470 0.000 1.342 77 Q HN 0.047 nan 8.270 nan 0.000 0.427 78 V N 2.219 121.862 119.914 -0.452 0.000 2.680 78 V HA 0.620 4.740 4.120 0.000 0.000 0.309 78 V C -1.140 174.754 176.094 -0.334 0.000 1.052 78 V CA -0.625 61.472 62.300 -0.337 0.000 0.908 78 V CB 1.325 33.137 31.823 -0.018 0.000 1.001 78 V HN 0.563 nan 8.190 nan 0.000 0.431 79 F N 3.772 123.933 119.950 0.351 0.000 2.577 79 F HA 0.841 5.368 4.527 0.000 0.000 0.318 79 F C -0.456 175.400 175.800 0.094 0.000 1.065 79 F CA -1.053 57.086 58.000 0.232 0.000 0.929 79 F CB 1.830 40.879 39.000 0.082 0.000 1.237 79 F HN 0.302 nan 8.300 nan 0.000 0.468 80 L N 2.089 123.242 121.223 -0.116 0.000 2.431 80 L HA 0.620 4.960 4.340 0.000 0.000 0.266 80 L C -1.387 175.295 176.870 -0.313 0.000 0.978 80 L CA -0.583 54.006 54.840 -0.418 0.000 0.822 80 L CB 2.014 43.325 42.059 -1.247 0.000 1.310 80 L HN 0.591 nan 8.230 nan 0.000 0.409 81 K N 3.861 124.147 120.400 -0.191 0.000 2.318 81 K HA 0.931 5.251 4.320 0.000 0.000 0.249 81 K C -1.630 174.877 176.600 -0.156 0.000 0.942 81 K CA -0.885 55.302 56.287 -0.167 0.000 0.808 81 K CB 2.770 35.209 32.500 -0.102 0.000 1.189 81 K HN 0.564 nan 8.250 nan 0.000 0.428 82 V N -1.350 118.552 119.914 -0.020 0.000 3.022 82 V HA 0.371 4.491 4.120 0.000 0.000 0.272 82 V C -2.073 174.027 176.094 0.009 0.000 1.584 82 V CA -1.198 61.099 62.300 -0.006 0.000 0.974 82 V CB 1.694 33.509 31.823 -0.015 0.000 1.219 82 V HN 0.916 nan 8.190 nan 0.000 0.450 83 D N 0.788 121.202 120.400 0.023 0.000 2.497 83 D HA 0.580 5.220 4.640 0.000 0.000 0.243 83 D C 1.282 177.609 176.300 0.044 0.000 1.039 83 D CA 0.095 54.112 54.000 0.029 0.000 1.052 83 D CB 1.437 42.253 40.800 0.026 0.000 1.344 83 D HN 0.941 nan 8.370 nan 0.000 0.553 84 T N -3.069 111.513 114.554 0.048 0.000 2.869 84 T HA -0.179 4.171 4.350 0.000 0.000 0.270 84 T C 1.733 176.472 174.700 0.065 0.000 1.082 84 T CA 1.172 63.309 62.100 0.063 0.000 1.123 84 T CB -0.638 68.266 68.868 0.061 0.000 0.856 84 T HN 0.546 nan 8.240 nan 0.000 0.499 85 A N 1.430 124.283 122.820 0.055 0.000 2.209 85 A HA 0.041 4.361 4.320 0.000 0.000 0.212 85 A C 1.916 179.538 177.584 0.064 0.000 1.158 85 A CA 0.922 52.992 52.037 0.053 0.000 0.742 85 A CB -0.338 18.688 19.000 0.044 0.000 0.790 85 A HN 0.432 nan 8.150 nan 0.000 0.472 86 D N -0.046 120.402 120.400 0.080 0.000 2.355 86 D HA 0.009 4.649 4.640 0.000 0.000 0.218 86 D C 0.072 176.473 176.300 0.168 0.000 1.004 86 D CA 0.523 54.598 54.000 0.126 0.000 0.880 86 D CB -0.171 40.699 40.800 0.116 0.000 0.911 86 D HN 0.202 nan 8.370 nan 0.000 0.528 87 T N 1.581 116.205 114.554 0.117 0.000 2.793 87 T HA 0.400 4.750 4.350 0.000 0.000 0.289 87 T C 0.228 174.974 174.700 0.076 0.000 0.956 87 T CA 0.092 62.261 62.100 0.115 0.000 1.177 87 T CB 0.564 69.488 68.868 0.094 0.000 0.897 87 T HN 0.137 nan 8.240 nan 0.000 0.533 88 A N 3.347 126.215 122.820 0.080 0.000 2.544 88 A HA 0.617 4.937 4.320 0.000 0.000 0.291 88 A C -0.242 177.285 177.584 -0.096 0.000 1.055 88 A CA -1.046 50.946 52.037 -0.075 0.000 0.651 88 A CB 0.767 19.616 19.000 -0.252 0.000 1.296 88 A HN 0.513 nan 8.150 nan 0.000 0.431 89 T N 1.499 115.953 114.554 -0.167 0.000 2.794 89 T HA 0.507 4.857 4.350 0.000 0.000 0.296 89 T C -1.149 173.307 174.700 -0.406 0.000 0.949 89 T CA 0.854 62.822 62.100 -0.222 0.000 1.101 89 T CB -0.267 68.446 68.868 -0.259 0.000 0.905 89 T HN 0.317 nan 8.240 nan 0.000 0.516 90 Y N 2.722 122.877 120.300 -0.240 0.000 2.342 90 Y HA 0.433 4.983 4.550 0.000 0.000 0.338 90 Y C -0.260 175.595 175.900 -0.075 0.000 0.965 90 Y CA -0.922 57.144 58.100 -0.056 0.000 1.159 90 Y CB 0.617 39.116 38.460 0.066 0.000 1.157 90 Y HN 0.582 nan 8.280 nan 0.000 0.486 91 Y N 1.772 122.278 120.300 0.344 0.000 2.457 91 Y HA 0.575 5.125 4.550 -0.000 0.000 0.333 91 Y C 0.173 176.083 175.900 0.016 0.000 1.119 91 Y CA -1.394 56.847 58.100 0.235 0.000 1.143 91 Y CB 1.325 39.991 38.460 0.343 0.000 1.230 91 Y HN 0.641 nan 8.280 nan 0.000 0.469 92 c N 0.669 119.201 118.600 -0.112 0.000 2.396 92 c HA 1.000 5.570 4.570 0.000 0.000 0.321 92 c C -0.296 173.525 174.090 -0.448 0.000 1.233 92 c CA -0.769 55.200 56.329 -0.600 0.000 1.440 92 c CB -0.075 41.708 42.510 -1.212 0.000 2.110 92 c HN 1.020 nan 8.230 nan 0.000 0.473 93 A N 3.914 126.372 122.820 -0.603 0.000 2.384 93 A HA 0.894 5.215 4.320 0.000 0.000 0.312 93 A C -0.528 176.937 177.584 -0.199 0.000 1.113 93 A CA -0.747 50.931 52.037 -0.598 0.000 0.779 93 A CB 1.183 19.320 19.000 -1.439 0.000 1.307 93 A HN 1.037 nan 8.150 nan 0.000 0.436 94 R N 1.301 121.739 120.500 -0.104 0.000 2.255 94 R HA 0.539 4.880 4.340 0.000 0.000 0.326 94 R C -1.821 174.377 176.300 -0.170 0.000 0.986 94 R CA -0.515 55.460 56.100 -0.209 0.000 0.847 94 R CB 0.743 30.750 30.300 -0.489 0.000 1.111 94 R HN 0.600 nan 8.270 nan 0.000 0.452 95 L N 5.590 126.653 121.223 -0.266 0.000 2.313 95 L HA 0.336 4.676 4.340 0.000 0.000 0.283 95 L C -1.694 175.023 176.870 -0.254 0.000 1.013 95 L CA -0.531 53.998 54.840 -0.518 0.000 0.816 95 L CB 1.272 42.772 42.059 -0.933 0.000 1.236 95 L HN 0.631 nan 8.230 nan 0.000 0.419 96 Y N 5.317 125.381 120.300 -0.393 0.000 2.628 96 Y HA 0.627 5.177 4.550 0.000 0.000 0.354 96 Y C 0.036 175.798 175.900 -0.230 0.000 1.061 96 Y CA -0.617 57.314 58.100 -0.281 0.000 1.251 96 Y CB 0.823 39.122 38.460 -0.268 0.000 1.098 96 Y HN 0.818 nan 8.280 nan 0.000 0.626 97 G N 3.620 112.238 108.800 -0.304 0.000 3.322 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 97 G C -0.186 174.577 174.900 -0.228 0.000 1.015 97 G CA -0.393 44.550 45.100 -0.261 0.000 0.826 97 G HN 0.432 nan 8.290 nan 0.000 0.538 98 F N 1.016 120.854 119.950 -0.186 0.000 2.502 98 F HA 0.062 4.589 4.527 0.000 0.000 0.298 98 F C 2.805 178.503 175.800 -0.170 0.000 1.111 98 F CA 1.650 59.533 58.000 -0.193 0.000 1.445 98 F CB 0.241 39.153 39.000 -0.148 0.000 1.081 98 F HN 0.473 nan 8.300 nan 0.000 0.558 99 T N 1.014 115.567 114.554 -0.002 0.000 3.650 99 T HA -0.097 4.253 4.350 0.000 0.000 0.254 99 T C 0.170 174.822 174.700 -0.081 0.000 1.130 99 T CA 0.105 62.181 62.100 -0.041 0.000 0.984 99 T CB -1.583 67.251 68.868 -0.057 0.000 1.039 99 T HN -0.053 nan 8.240 nan 0.000 0.586 100 F N 1.516 121.410 119.950 -0.094 0.000 2.552 100 F HA 0.247 4.774 4.527 0.000 0.000 0.342 100 F C 1.478 177.313 175.800 0.059 0.000 1.257 100 F CA -0.842 57.105 58.000 -0.089 0.000 1.058 100 F CB -0.058 38.850 39.000 -0.154 0.000 1.288 100 F HN 0.184 nan 8.300 nan 0.000 0.627 101 A N 2.940 125.774 122.820 0.024 0.000 2.021 101 A HA 0.054 4.374 4.320 0.000 0.000 0.216 101 A C -0.105 177.314 177.584 -0.276 0.000 1.163 101 A CA 0.687 52.610 52.037 -0.190 0.000 0.676 101 A CB -0.155 18.574 19.000 -0.451 0.000 0.818 101 A HN 0.539 nan 8.150 nan 0.000 0.453 102 Y N -2.185 118.231 120.300 0.193 0.000 2.376 102 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 102 Y C -0.809 175.219 175.900 0.213 0.000 0.965 102 Y CA -1.099 57.126 58.100 0.208 0.000 1.078 102 Y CB 1.126 39.626 38.460 0.066 0.000 1.193 102 Y HN 0.268 nan 8.280 nan 0.000 0.452 103 W N 0.711 122.099 121.300 0.147 0.000 2.882 103 W HA 0.719 5.379 4.660 0.000 0.000 0.345 103 W C 0.312 176.903 176.519 0.120 0.000 1.125 103 W CA -1.398 55.996 57.345 0.082 0.000 1.167 103 W CB 1.381 30.829 29.460 -0.020 0.000 1.431 103 W HN 0.688 nan 8.180 nan 0.000 0.543 104 G N 0.558 109.566 108.800 0.346 0.000 2.580 104 G HA2 0.178 4.139 3.960 0.000 0.000 0.278 104 G HA3 0.178 4.139 3.960 0.000 0.000 0.278 104 G C 0.310 175.437 174.900 0.378 0.000 1.212 104 G CA -0.332 44.939 45.100 0.286 0.000 0.939 104 G HN 0.425 nan 8.290 nan 0.000 0.513 105 Q N -0.329 119.635 119.800 0.274 0.000 2.435 105 Q HA 0.144 4.484 4.340 0.000 0.000 0.207 105 Q C 1.366 177.555 176.000 0.314 0.000 0.956 105 Q CA 0.841 56.806 55.803 0.269 0.000 0.917 105 Q CB -0.122 28.709 28.738 0.155 0.000 0.997 105 Q HN 1.152 nan 8.270 nan 0.000 0.497 106 G N 0.787 109.732 108.800 0.243 0.000 2.722 106 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 106 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 106 G C -0.632 174.224 174.900 -0.074 0.000 1.282 106 G CA 0.053 45.070 45.100 -0.139 0.000 0.817 106 G HN 0.149 nan 8.290 nan 0.000 0.605 107 T N 1.216 115.739 114.554 -0.051 0.000 2.812 107 T HA 0.556 4.907 4.350 0.000 0.000 0.282 107 T C 0.115 174.818 174.700 0.006 0.000 0.990 107 T CA -0.507 61.594 62.100 0.003 0.000 0.960 107 T CB 1.065 69.966 68.868 0.055 0.000 0.948 107 T HN 1.457 nan 8.240 nan 0.000 0.438 108 L N 6.423 127.632 121.223 -0.023 0.000 2.416 108 L HA 0.630 4.970 4.340 0.000 0.000 0.272 108 L C -0.948 175.930 176.870 0.013 0.000 1.161 108 L CA 0.299 55.132 54.840 -0.012 0.000 0.845 108 L CB 0.790 42.816 42.059 -0.056 0.000 1.119 108 L HN 0.478 nan 8.230 nan 0.000 0.464 109 V N 4.353 124.314 119.914 0.077 0.000 2.482 109 V HA 0.418 4.538 4.120 0.000 0.000 0.295 109 V C -0.213 175.918 176.094 0.063 0.000 1.026 109 V CA -0.549 61.785 62.300 0.056 0.000 0.856 109 V CB 1.853 33.708 31.823 0.054 0.000 1.001 109 V HN 0.855 nan 8.190 nan 0.000 0.424 110 T N 4.425 118.986 114.554 0.013 0.000 2.771 110 T HA 0.475 4.825 4.350 0.000 0.000 0.281 110 T C -0.191 174.551 174.700 0.070 0.000 0.982 110 T CA -0.339 61.782 62.100 0.035 0.000 0.978 110 T CB 1.521 70.369 68.868 -0.034 0.000 0.930 110 T HN 0.327 nan 8.240 nan 0.000 0.447 111 V N 3.723 123.693 119.914 0.093 0.000 2.334 111 V HA 0.660 4.780 4.120 0.000 0.000 0.267 111 V C 0.255 176.423 176.094 0.123 0.000 1.040 111 V CA -0.180 62.173 62.300 0.089 0.000 0.866 111 V CB 0.695 32.560 31.823 0.070 0.000 1.019 111 V HN 0.934 nan 8.190 nan 0.000 0.468 112 S N 3.343 119.129 115.700 0.143 0.000 2.588 112 S HA 0.695 5.165 4.470 0.000 0.000 0.269 112 S C 0.523 175.193 174.600 0.117 0.000 1.157 112 S CA 0.271 58.568 58.200 0.162 0.000 0.824 112 S CB 2.003 65.391 63.200 0.313 0.000 1.126 112 S HN 0.805 nan 8.310 nan 0.000 0.464 113 A N 1.325 124.183 122.820 0.063 0.000 2.238 113 A HA 0.697 5.017 4.320 0.000 0.000 0.210 113 A C 1.063 178.646 177.584 -0.001 0.000 1.179 113 A CA 0.700 52.754 52.037 0.028 0.000 0.827 113 A CB -0.727 18.276 19.000 0.005 0.000 0.856 113 A HN 1.335 nan 8.150 nan 0.000 0.488 114 A N 0.765 123.557 122.820 -0.047 0.000 2.483 114 A HA 0.404 4.724 4.320 0.000 0.000 0.238 114 A C 0.314 177.865 177.584 -0.055 0.000 1.070 114 A CA -0.058 51.860 52.037 -0.199 0.000 0.770 114 A CB 0.049 18.642 19.000 -0.678 0.000 1.008 114 A HN 0.497 nan 8.150 nan 0.000 0.497 115 K N 0.843 121.208 120.400 -0.059 0.000 2.126 115 K HA 0.327 4.647 4.320 0.000 0.000 0.257 115 K C -0.106 176.590 176.600 0.159 0.000 1.007 115 K CA -0.144 56.173 56.287 0.050 0.000 0.928 115 K CB 0.573 33.086 32.500 0.022 0.000 1.013 115 K HN 0.654 nan 8.250 nan 0.000 0.473 116 T N 2.158 116.837 114.554 0.209 0.000 2.834 116 T HA 0.091 4.441 4.350 0.000 0.000 0.298 116 T C -0.262 174.575 174.700 0.227 0.000 0.966 116 T CA 0.106 62.381 62.100 0.291 0.000 1.141 116 T CB 0.349 69.353 68.868 0.226 0.000 0.905 116 T HN 0.404 nan 8.240 nan 0.000 0.535 117 T N 6.720 121.438 114.554 0.274 0.000 2.812 117 T HA 0.455 4.805 4.350 0.000 0.000 0.282 117 T C -2.535 172.202 174.700 0.062 0.000 0.990 117 T CA -1.425 60.767 62.100 0.154 0.000 0.960 117 T CB 1.741 70.689 68.868 0.134 0.000 0.948 117 T HN 0.235 nan 8.240 nan 0.000 0.438 118 P HA 0.322 nan 4.420 nan 0.000 0.272 118 P C -2.657 174.576 177.300 -0.112 0.000 1.223 118 P CA -1.493 61.542 63.100 -0.108 0.000 0.784 118 P CB -0.236 31.448 31.700 -0.026 0.000 0.923 119 P HA 0.236 nan 4.420 nan 0.000 0.282 119 P C -0.769 176.468 177.300 -0.104 0.000 1.249 119 P CA -0.222 62.834 63.100 -0.074 0.000 0.806 119 P CB 0.676 32.261 31.700 -0.191 0.000 0.984 120 S N 0.979 116.614 115.700 -0.109 0.000 2.429 120 S HA 0.348 4.818 4.470 0.000 0.000 0.302 120 S C -0.158 174.122 174.600 -0.534 0.000 1.115 120 S CA -0.570 57.435 58.200 -0.325 0.000 1.095 120 S CB 0.374 63.402 63.200 -0.288 0.000 0.987 120 S HN 0.130 nan 8.310 nan 0.000 0.474 121 V N 5.272 124.864 119.914 -0.536 0.000 2.350 121 V HA 0.368 4.488 4.120 0.000 0.000 0.276 121 V C -1.152 174.664 176.094 -0.463 0.000 1.028 121 V CA -0.503 61.560 62.300 -0.395 0.000 0.860 121 V CB -0.060 31.629 31.823 -0.223 0.000 0.990 121 V HN 0.747 nan 8.190 nan 0.000 0.453 122 Y N 6.500 126.814 120.300 0.023 0.000 2.377 122 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 122 Y C -2.105 173.822 175.900 0.045 0.000 1.011 122 Y CA -3.255 54.865 58.100 0.033 0.000 1.093 122 Y CB 1.697 40.179 38.460 0.038 0.000 1.201 122 Y HN 0.416 nan 8.280 nan 0.000 0.455 123 P HA 0.245 nan 4.420 nan 0.000 0.279 123 P C -1.003 176.393 177.300 0.160 0.000 1.239 123 P CA -0.180 63.021 63.100 0.169 0.000 0.789 123 P CB 1.390 33.185 31.700 0.159 0.000 0.933 124 L N 2.524 123.835 121.223 0.146 0.000 2.295 124 L HA 0.642 4.982 4.340 0.000 0.000 0.281 124 L C 0.350 177.247 176.870 0.044 0.000 1.018 124 L CA -0.608 54.290 54.840 0.096 0.000 0.841 124 L CB 1.257 43.371 42.059 0.093 0.000 1.218 124 L HN 0.396 nan 8.230 nan 0.000 0.424 125 A N 4.820 127.677 122.820 0.061 0.000 2.374 125 A HA 0.908 5.228 4.320 0.000 0.000 0.317 125 A C -2.583 175.044 177.584 0.072 0.000 1.094 125 A CA -1.586 50.488 52.037 0.062 0.000 0.765 125 A CB 1.108 20.231 19.000 0.205 0.000 1.268 125 A HN 0.409 nan 8.150 nan 0.000 0.438 126 P HA 0.264 nan 4.420 nan 0.000 0.266 126 P C 0.559 177.918 177.300 0.097 0.000 1.195 126 P CA 0.342 63.487 63.100 0.076 0.000 0.768 126 P CB 0.546 32.305 31.700 0.097 0.000 0.838 127 G N 1.471 110.310 108.800 0.064 0.000 2.353 127 G HA2 0.105 4.065 3.960 0.000 0.000 0.239 127 G HA3 0.105 4.065 3.960 0.000 0.000 0.239 127 G C 1.261 176.198 174.900 0.063 0.000 1.295 127 G CA 0.130 45.264 45.100 0.057 0.000 0.884 127 G HN 0.542 nan 8.290 nan 0.000 0.537 128 S N 1.751 117.485 115.700 0.057 0.000 2.387 128 S HA -0.113 4.357 4.470 0.000 0.000 0.230 128 S C 1.696 176.319 174.600 0.039 0.000 1.035 128 S CA 1.173 59.403 58.200 0.049 0.000 1.014 128 S CB -0.095 63.127 63.200 0.036 0.000 0.836 128 S HN 1.314 nan 8.310 nan 0.000 0.466 129 A N 1.344 124.184 122.820 0.032 0.000 3.126 129 A HA 0.766 5.086 4.320 0.000 0.000 0.268 129 A C 0.233 177.833 177.584 0.028 0.000 1.605 129 A CA -0.100 51.953 52.037 0.026 0.000 1.305 129 A CB -0.896 18.116 19.000 0.019 0.000 1.160 129 A HN 0.847 nan 8.150 nan 0.000 0.609 130 A N 0.674 123.514 122.820 0.035 0.000 2.422 130 A HA 0.621 4.941 4.320 0.000 0.000 0.302 130 A C -0.213 177.392 177.584 0.035 0.000 1.041 130 A CA -0.585 51.472 52.037 0.035 0.000 0.708 130 A CB 0.715 19.741 19.000 0.043 0.000 1.257 130 A HN 0.661 nan 8.150 nan 0.000 0.414 131 Q N 0.937 120.754 119.800 0.028 0.000 2.361 131 Q HA 0.334 4.674 4.340 0.000 0.000 0.276 131 Q C 0.044 176.065 176.000 0.034 0.000 1.022 131 Q CA 0.680 56.499 55.803 0.027 0.000 0.898 131 Q CB 0.459 29.210 28.738 0.021 0.000 1.246 131 Q HN 0.804 nan 8.270 nan 0.000 0.410 132 T N 1.375 115.949 114.554 0.034 0.000 2.770 132 T HA 0.405 4.755 4.350 0.000 0.000 0.283 132 T C -0.385 174.335 174.700 0.034 0.000 0.988 132 T CA -0.953 61.173 62.100 0.043 0.000 0.957 132 T CB 1.262 70.160 68.868 0.050 0.000 0.930 132 T HN 0.601 nan 8.240 nan 0.000 0.443 133 N N 1.258 119.977 118.700 0.033 0.000 2.538 133 N HA 0.363 5.103 4.740 0.000 0.000 0.292 133 N C 1.668 177.194 175.510 0.028 0.000 1.262 133 N CA -0.246 52.819 53.050 0.025 0.000 0.976 133 N CB 1.580 40.078 38.487 0.019 0.000 1.161 133 N HN 0.661 nan 8.380 nan 0.000 0.598 134 S N -0.728 114.984 115.700 0.021 0.000 2.447 134 S HA 0.036 4.506 4.470 0.000 0.000 0.233 134 S C 0.636 175.248 174.600 0.021 0.000 1.006 134 S CA 0.722 58.934 58.200 0.020 0.000 0.957 134 S CB -0.159 63.050 63.200 0.014 0.000 0.773 134 S HN 0.432 nan 8.310 nan 0.000 0.507 135 M N 1.306 120.915 119.600 0.015 0.000 2.598 135 M HA 0.654 5.134 4.480 0.000 0.000 0.317 135 M C -0.834 175.468 176.300 0.003 0.000 1.179 135 M CA -0.988 54.314 55.300 0.004 0.000 0.936 135 M CB 1.673 34.267 32.600 -0.009 0.000 1.713 135 M HN 0.045 nan 8.290 nan 0.000 0.460 136 V N 1.355 121.257 119.914 -0.020 0.000 2.686 136 V HA 0.643 4.763 4.120 0.000 0.000 0.306 136 V C -1.023 174.983 176.094 -0.147 0.000 1.065 136 V CA -0.136 62.138 62.300 -0.042 0.000 0.894 136 V CB 2.361 34.205 31.823 0.034 0.000 1.004 136 V HN 0.943 nan 8.190 nan 0.000 0.424 137 T N 8.220 122.678 114.554 -0.160 0.000 2.771 137 T HA 0.655 5.005 4.350 0.000 0.000 0.281 137 T C -0.362 174.158 174.700 -0.300 0.000 0.982 137 T CA -0.169 61.800 62.100 -0.218 0.000 0.978 137 T CB 0.886 69.680 68.868 -0.123 0.000 0.930 137 T HN 0.559 nan 8.240 nan 0.000 0.447 138 L N 1.826 122.791 121.223 -0.430 0.000 2.304 138 L HA 0.961 5.301 4.340 0.000 0.000 0.268 138 L C 0.669 177.375 176.870 -0.274 0.000 1.010 138 L CA -1.018 53.562 54.840 -0.433 0.000 0.813 138 L CB 1.954 43.611 42.059 -0.670 0.000 1.315 138 L HN 0.770 nan 8.230 nan 0.000 0.445 139 G N -0.811 107.977 108.800 -0.019 0.000 2.684 139 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 139 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 139 G C -2.209 172.938 174.900 0.412 0.000 1.425 139 G CA -0.305 44.935 45.100 0.234 0.000 0.822 139 G HN 0.576 nan 8.290 nan 0.000 0.482 140 c N -0.025 118.805 118.600 0.385 0.000 2.482 140 c HA 0.668 5.238 4.570 0.000 0.000 0.317 140 c C -0.697 173.487 174.090 0.157 0.000 1.197 140 c CA -0.600 55.841 56.329 0.186 0.000 1.432 140 c CB 0.887 43.367 42.510 -0.050 0.000 2.062 140 c HN 0.733 nan 8.230 nan 0.000 0.471 141 L N 5.698 127.012 121.223 0.152 0.000 2.277 141 L HA 0.637 4.977 4.340 0.000 0.000 0.284 141 L C -0.588 176.368 176.870 0.144 0.000 1.028 141 L CA 0.173 55.120 54.840 0.178 0.000 0.835 141 L CB 1.047 43.249 42.059 0.239 0.000 1.215 141 L HN 0.489 nan 8.230 nan 0.000 0.425 142 V N 5.801 125.799 119.914 0.139 0.000 2.318 142 V HA 0.463 4.583 4.120 0.000 0.000 0.271 142 V C 0.133 176.390 176.094 0.272 0.000 1.030 142 V CA -0.574 61.805 62.300 0.132 0.000 0.844 142 V CB 0.722 32.596 31.823 0.086 0.000 1.015 142 V HN 0.752 nan 8.190 nan 0.000 0.460 143 K N 3.140 123.676 120.400 0.226 0.000 2.385 143 K HA 0.653 4.973 4.320 0.000 0.000 0.248 143 K C 0.680 177.390 176.600 0.184 0.000 0.955 143 K CA -0.004 56.415 56.287 0.220 0.000 0.816 143 K CB 1.916 34.559 32.500 0.239 0.000 1.250 143 K HN 0.858 nan 8.250 nan 0.000 0.434 144 G N 2.650 111.508 108.800 0.097 0.000 2.272 144 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 144 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 144 G C -0.730 174.231 174.900 0.102 0.000 1.067 144 G CA 1.096 46.236 45.100 0.066 0.000 0.902 144 G HN 0.628 nan 8.290 nan 0.000 0.500 145 Y N -2.217 118.136 120.300 0.088 0.000 2.602 145 Y HA 0.892 5.442 4.550 0.000 0.000 0.330 145 Y C -0.460 175.617 175.900 0.295 0.000 1.114 145 Y CA -3.224 54.885 58.100 0.016 0.000 1.182 145 Y CB 1.507 39.826 38.460 -0.236 0.000 1.305 145 Y HN 0.484 nan 8.280 nan 0.000 0.502 146 F N 1.719 121.858 119.950 0.315 0.000 2.680 146 F HA 0.564 5.091 4.527 0.000 0.000 0.315 146 F C -3.147 172.916 175.800 0.438 0.000 1.099 146 F CA -1.737 56.491 58.000 0.379 0.000 1.033 146 F CB 1.999 41.135 39.000 0.227 0.000 1.285 146 F HN 0.424 nan 8.300 nan 0.000 0.457 147 P HA 0.333 nan 4.420 nan 0.000 0.314 147 P C -1.016 176.159 177.300 -0.208 0.000 1.306 147 P CA -0.415 62.240 63.100 -0.741 0.000 0.782 147 P CB 0.941 32.118 31.700 -0.873 0.000 1.337 148 E N -0.028 119.864 120.200 -0.514 0.000 2.409 148 E HA 0.177 4.527 4.350 0.000 0.000 0.257 148 E C -1.966 174.487 176.600 -0.244 0.000 1.150 148 E CA -0.875 55.336 56.400 -0.315 0.000 0.942 148 E CB -0.705 28.710 29.700 -0.475 0.000 0.979 148 E HN 0.360 nan 8.360 nan 0.000 0.447 149 P HA 0.313 nan 4.420 nan 0.000 0.287 149 P C -0.944 176.252 177.300 -0.174 0.000 1.296 149 P CA -0.604 62.405 63.100 -0.150 0.000 0.811 149 P CB 0.820 32.451 31.700 -0.115 0.000 1.211 150 V N -0.493 119.324 119.914 -0.162 0.000 2.686 150 V HA 0.353 4.473 4.120 0.000 0.000 0.306 150 V C -0.437 175.572 176.094 -0.141 0.000 1.065 150 V CA -0.369 61.797 62.300 -0.223 0.000 0.894 150 V CB 2.178 33.724 31.823 -0.462 0.000 1.004 150 V HN 0.472 nan 8.190 nan 0.000 0.424 151 T N 4.232 118.707 114.554 -0.132 0.000 2.767 151 T HA 0.612 4.962 4.350 0.000 0.000 0.288 151 T C -0.472 174.154 174.700 -0.123 0.000 0.963 151 T CA -0.296 61.744 62.100 -0.101 0.000 1.019 151 T CB 1.303 70.120 68.868 -0.085 0.000 0.923 151 T HN 0.367 nan 8.240 nan 0.000 0.468 152 V N 4.412 124.259 119.914 -0.112 0.000 2.483 152 V HA 0.656 4.776 4.120 0.000 0.000 0.297 152 V C 0.283 176.272 176.094 -0.175 0.000 1.027 152 V CA -0.837 61.356 62.300 -0.177 0.000 0.855 152 V CB 1.759 33.485 31.823 -0.162 0.000 0.995 152 V HN 1.110 nan 8.190 nan 0.000 0.424 153 T N 0.287 114.689 114.554 -0.253 0.000 2.916 153 T HA 0.743 5.093 4.350 0.000 0.000 0.292 153 T C -1.344 173.163 174.700 -0.322 0.000 1.064 153 T CA -0.745 61.256 62.100 -0.165 0.000 1.011 153 T CB 1.921 70.750 68.868 -0.065 0.000 1.152 153 T HN 0.417 nan 8.240 nan 0.000 0.510 154 W N 0.795 122.081 121.300 -0.023 0.000 2.587 154 W HA 0.542 5.202 4.660 0.000 0.000 0.324 154 W C -0.032 176.481 176.519 -0.011 0.000 1.040 154 W CA -0.403 56.929 57.345 -0.022 0.000 1.222 154 W CB 0.912 30.350 29.460 -0.037 0.000 1.381 154 W HN 0.796 nan 8.180 nan 0.000 0.483 155 N N 1.922 120.750 118.700 0.212 0.000 2.714 155 N HA -0.242 4.498 4.740 0.000 0.000 0.252 155 N C 0.214 175.772 175.510 0.079 0.000 1.014 155 N CA 1.590 54.720 53.050 0.133 0.000 0.735 155 N CB -1.652 36.921 38.487 0.142 0.000 0.924 155 N HN 0.530 nan 8.380 nan 0.000 0.540 156 S N -2.749 112.975 115.700 0.040 0.000 3.473 156 S HA -0.174 4.296 4.470 0.000 0.000 0.339 156 S C 1.448 176.066 174.600 0.030 0.000 1.148 156 S CA 1.848 60.059 58.200 0.017 0.000 0.969 156 S CB -1.500 61.709 63.200 0.016 0.000 0.936 156 S HN 1.624 nan 8.310 nan 0.000 0.530 157 G N -0.324 108.508 108.800 0.053 0.000 2.217 157 G HA2 -0.355 3.606 3.960 0.000 0.000 0.246 157 G HA3 -0.355 3.606 3.960 0.000 0.000 0.246 157 G C 1.017 175.954 174.900 0.062 0.000 0.990 157 G CA 0.971 46.105 45.100 0.057 0.000 0.627 157 G HN 1.674 nan 8.290 nan 0.000 0.522 158 S N -0.819 114.918 115.700 0.062 0.000 2.442 158 S HA 0.249 4.719 4.470 0.000 0.000 0.236 158 S C 1.102 175.737 174.600 0.059 0.000 1.007 158 S CA 1.380 59.612 58.200 0.053 0.000 0.965 158 S CB 0.120 63.351 63.200 0.050 0.000 0.773 158 S HN 1.024 nan 8.310 nan 0.000 0.504 159 L N 2.879 124.154 121.223 0.086 0.000 2.314 159 L HA 0.483 4.823 4.340 0.000 0.000 0.275 159 L C 0.971 177.887 176.870 0.077 0.000 1.068 159 L CA -0.059 54.825 54.840 0.074 0.000 0.894 159 L CB 0.810 42.928 42.059 0.098 0.000 1.275 159 L HN 0.378 nan 8.230 nan 0.000 0.432 160 S N 0.398 116.123 115.700 0.042 0.000 2.517 160 S HA 0.134 4.604 4.470 0.000 0.000 0.228 160 S C 0.827 175.435 174.600 0.012 0.000 1.060 160 S CA 0.364 58.589 58.200 0.041 0.000 0.937 160 S CB -0.343 62.877 63.200 0.034 0.000 0.840 160 S HN 0.603 nan 8.310 nan 0.000 0.546 161 S N 0.859 116.557 115.700 -0.004 0.000 2.579 161 S HA 0.519 4.989 4.470 0.000 0.000 0.275 161 S C 1.295 175.864 174.600 -0.051 0.000 1.345 161 S CA 0.066 58.256 58.200 -0.017 0.000 1.031 161 S CB 0.162 63.354 63.200 -0.012 0.000 0.892 161 S HN 1.783 nan 8.310 nan 0.000 0.529 162 G N 0.076 108.849 108.800 -0.046 0.000 2.155 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 162 G C -0.045 174.757 174.900 -0.163 0.000 0.983 162 G CA 0.154 45.203 45.100 -0.085 0.000 0.676 162 G HN 1.155 nan 8.290 nan 0.000 0.528 163 V N 2.644 122.487 119.914 -0.119 0.000 2.581 163 V HA 0.835 4.955 4.120 0.000 0.000 0.303 163 V C 0.167 176.217 176.094 -0.073 0.000 1.041 163 V CA -0.270 61.929 62.300 -0.169 0.000 0.907 163 V CB 1.820 33.620 31.823 -0.039 0.000 0.994 163 V HN 0.680 nan 8.190 nan 0.000 0.442 164 H N 0.404 119.427 119.070 -0.077 0.000 3.129 164 H HA 0.411 4.968 4.556 0.000 0.000 0.342 164 H C -1.393 173.794 175.328 -0.235 0.000 1.092 164 H CA -0.672 55.281 56.048 -0.159 0.000 1.310 164 H CB 1.478 31.090 29.762 -0.249 0.000 1.932 164 H HN 0.457 nan 8.280 nan 0.000 0.507 165 T N 3.544 118.074 114.554 -0.040 0.000 2.875 165 T HA 0.360 4.710 4.350 0.000 0.000 0.284 165 T C -0.062 174.577 174.700 -0.102 0.000 0.995 165 T CA -0.393 61.700 62.100 -0.011 0.000 1.060 165 T CB 0.429 69.339 68.868 0.070 0.000 0.967 165 T HN 0.270 nan 8.240 nan 0.000 0.476 166 F N 2.929 122.982 119.950 0.171 0.000 2.394 166 F HA 0.391 4.918 4.527 -0.000 0.000 0.340 166 F C -1.799 174.076 175.800 0.124 0.000 1.105 166 F CA -2.600 55.487 58.000 0.144 0.000 1.124 166 F CB 0.110 39.194 39.000 0.141 0.000 1.145 166 F HN 0.313 nan 8.300 nan 0.000 0.505 167 P HA 0.087 nan 4.420 nan 0.000 0.266 167 P C -0.725 176.713 177.300 0.231 0.000 1.195 167 P CA -0.156 63.064 63.100 0.200 0.000 0.768 167 P CB 0.433 32.229 31.700 0.160 0.000 0.838 168 A N 3.112 126.074 122.820 0.237 0.000 2.445 168 A HA 0.347 4.667 4.320 0.000 0.000 0.242 168 A C -0.175 177.576 177.584 0.278 0.000 1.075 168 A CA -0.053 52.161 52.037 0.296 0.000 0.777 168 A CB 0.098 19.322 19.000 0.375 0.000 1.013 168 A HN 0.387 nan 8.150 nan 0.000 0.493 169 V N 3.099 123.133 119.914 0.200 0.000 2.448 169 V HA 0.315 4.435 4.120 0.000 0.000 0.295 169 V C -0.451 175.604 176.094 -0.066 0.000 1.025 169 V CA -0.565 61.785 62.300 0.083 0.000 0.859 169 V CB 1.416 33.268 31.823 0.048 0.000 0.988 169 V HN 0.803 nan 8.190 nan 0.000 0.431 170 L N 4.975 126.070 121.223 -0.213 0.000 2.281 170 L HA 0.514 4.855 4.340 0.000 0.000 0.285 170 L C -0.193 176.539 176.870 -0.230 0.000 1.074 170 L CA 0.640 55.207 54.840 -0.455 0.000 0.817 170 L CB 0.913 42.613 42.059 -0.599 0.000 1.168 170 L HN 0.826 nan 8.230 nan 0.000 0.434 171 Q N 3.483 123.162 119.800 -0.202 0.000 2.275 171 Q HA 0.375 4.715 4.340 0.000 0.000 0.266 171 Q C -0.505 175.426 176.000 -0.116 0.000 1.002 171 Q CA -0.306 55.424 55.803 -0.122 0.000 0.761 171 Q CB 1.241 29.931 28.738 -0.079 0.000 1.255 171 Q HN 0.791 nan 8.270 nan 0.000 0.446 172 S N 4.006 119.643 115.700 -0.105 0.000 3.783 172 S HA -0.137 4.333 4.470 0.000 0.000 0.360 172 S C -0.467 174.054 174.600 -0.131 0.000 1.006 172 S CA 1.032 59.174 58.200 -0.098 0.000 1.115 172 S CB -1.156 62.000 63.200 -0.073 0.000 0.893 172 S HN 1.026 nan 8.310 nan 0.000 0.475 173 D N -1.159 119.140 120.400 -0.168 0.000 2.945 173 D HA -0.192 4.448 4.640 0.000 0.000 0.225 173 D C -0.220 175.944 176.300 -0.228 0.000 1.158 173 D CA 1.462 55.312 54.000 -0.250 0.000 0.805 173 D CB -1.190 39.436 40.800 -0.291 0.000 1.098 173 D HN 0.664 nan 8.370 nan 0.000 0.426 174 L N -0.133 121.000 121.223 -0.151 0.000 2.455 174 L HA 0.397 4.737 4.340 0.000 0.000 0.264 174 L C -0.365 176.388 176.870 -0.194 0.000 0.968 174 L CA -1.004 53.796 54.840 -0.066 0.000 0.827 174 L CB 1.621 43.649 42.059 -0.052 0.000 1.317 174 L HN -0.196 nan 8.230 nan 0.000 0.407 175 Y N 0.790 120.927 120.300 -0.272 0.000 2.299 175 Y HA 0.437 4.987 4.550 0.000 0.000 0.326 175 Y C 0.454 176.070 175.900 -0.474 0.000 1.164 175 Y CA -0.005 57.804 58.100 -0.485 0.000 1.234 175 Y CB 1.830 39.740 38.460 -0.917 0.000 1.219 175 Y HN 0.380 nan 8.280 nan 0.000 0.497 176 T N 5.321 119.856 114.554 -0.032 0.000 2.848 176 T HA 0.613 4.963 4.350 0.000 0.000 0.285 176 T C -1.367 173.447 174.700 0.189 0.000 0.995 176 T CA -0.698 61.453 62.100 0.085 0.000 0.970 176 T CB 1.055 69.959 68.868 0.060 0.000 0.976 176 T HN 0.551 nan 8.240 nan 0.000 0.441 177 L N 2.475 123.860 121.223 0.271 0.000 2.434 177 L HA 0.844 5.184 4.340 0.000 0.000 0.260 177 L C -0.904 176.108 176.870 0.236 0.000 0.983 177 L CA -0.461 54.547 54.840 0.279 0.000 0.820 177 L CB 2.052 44.324 42.059 0.355 0.000 1.361 177 L HN 0.774 nan 8.230 nan 0.000 0.410 178 S N 1.789 117.642 115.700 0.256 0.000 2.568 178 S HA 0.794 5.264 4.470 0.000 0.000 0.293 178 S C -0.835 174.031 174.600 0.443 0.000 1.089 178 S CA -0.676 57.682 58.200 0.263 0.000 0.945 178 S CB 1.832 65.108 63.200 0.126 0.000 1.077 178 S HN 0.700 nan 8.310 nan 0.000 0.485 179 S N 0.727 116.660 115.700 0.388 0.000 2.538 179 S HA 0.747 5.217 4.470 0.000 0.000 0.288 179 S C -0.940 173.928 174.600 0.446 0.000 1.108 179 S CA -0.488 57.965 58.200 0.421 0.000 0.971 179 S CB 1.594 64.992 63.200 0.330 0.000 1.041 179 S HN 0.936 nan 8.310 nan 0.000 0.483 180 S N 2.730 118.560 115.700 0.217 0.000 2.503 180 S HA 0.814 5.284 4.470 0.000 0.000 0.301 180 S C -1.304 173.045 174.600 -0.418 0.000 1.087 180 S CA -0.533 57.627 58.200 -0.068 0.000 1.042 180 S CB 1.447 64.597 63.200 -0.083 0.000 1.043 180 S HN 0.972 nan 8.310 nan 0.000 0.489 181 V N 4.341 123.881 119.914 -0.623 0.000 2.668 181 V HA 0.695 4.815 4.120 0.000 0.000 0.304 181 V C -0.958 174.804 176.094 -0.552 0.000 1.071 181 V CA -0.139 61.681 62.300 -0.799 0.000 0.894 181 V CB 2.086 32.961 31.823 -1.579 0.000 1.008 181 V HN 0.970 nan 8.190 nan 0.000 0.425 182 T N 6.442 120.773 114.554 -0.373 0.000 2.797 182 T HA 0.760 5.110 4.350 0.000 0.000 0.279 182 T C -0.504 174.077 174.700 -0.198 0.000 0.991 182 T CA -0.303 61.649 62.100 -0.246 0.000 0.979 182 T CB 1.412 70.194 68.868 -0.143 0.000 0.943 182 T HN 1.239 nan 8.240 nan 0.000 0.444 183 V N 1.012 120.829 119.914 -0.161 0.000 3.114 183 V HA 0.762 4.882 4.120 0.000 0.000 0.308 183 V C -3.153 172.921 176.094 -0.033 0.000 1.168 183 V CA -3.378 58.866 62.300 -0.093 0.000 1.015 183 V CB 1.687 33.455 31.823 -0.091 0.000 1.050 183 V HN 0.478 nan 8.190 nan 0.000 0.433 184 P HA 0.131 nan 4.420 nan 0.000 0.266 184 P C 1.054 178.387 177.300 0.055 0.000 1.195 184 P CA 0.627 63.739 63.100 0.020 0.000 0.768 184 P CB 0.708 32.421 31.700 0.021 0.000 0.838 185 S N 0.643 116.379 115.700 0.059 0.000 2.493 185 S HA -0.149 4.321 4.470 0.000 0.000 0.243 185 S C 1.467 176.122 174.600 0.092 0.000 0.991 185 S CA 1.350 59.606 58.200 0.093 0.000 0.957 185 S CB -1.097 62.145 63.200 0.070 0.000 0.756 185 S HN 0.526 nan 8.310 nan 0.000 0.521 186 S N 0.985 116.725 115.700 0.066 0.000 2.524 186 S HA 0.033 4.503 4.470 0.000 0.000 0.216 186 S C 1.560 176.196 174.600 0.060 0.000 0.987 186 S CA 0.427 58.656 58.200 0.049 0.000 0.909 186 S CB -0.579 62.639 63.200 0.030 0.000 0.781 186 S HN 0.722 nan 8.310 nan 0.000 0.521 187 T N -3.372 111.239 114.554 0.094 0.000 3.086 187 T HA 0.318 4.668 4.350 0.000 0.000 0.250 187 T C -0.425 174.404 174.700 0.216 0.000 1.074 187 T CA -0.613 61.554 62.100 0.111 0.000 0.988 187 T CB -0.489 68.430 68.868 0.085 0.000 0.988 187 T HN 0.571 nan 8.240 nan 0.000 0.530 188 W N 1.263 122.557 121.300 -0.011 0.000 3.707 188 W HA 0.456 5.117 4.660 0.001 0.000 0.294 188 W C -2.906 173.611 176.519 -0.004 0.000 1.248 188 W CA -1.829 55.512 57.345 -0.006 0.000 1.217 188 W CB 1.489 30.939 29.460 -0.016 0.000 1.306 188 W HN -0.190 nan 8.180 nan 0.000 0.532 189 P HA 0.002 nan 4.420 nan 0.000 0.249 189 P C 1.179 178.236 177.300 -0.406 0.000 1.241 189 P CA 0.918 63.337 63.100 -1.134 0.000 0.781 189 P CB 0.438 31.493 31.700 -1.075 0.000 1.088 190 S N -0.405 115.188 115.700 -0.177 0.000 2.368 190 S HA -0.148 4.322 4.470 0.000 0.000 0.226 190 S C 1.018 175.600 174.600 -0.030 0.000 1.044 190 S CA 1.385 59.541 58.200 -0.074 0.000 1.062 190 S CB -0.457 62.733 63.200 -0.017 0.000 0.931 190 S HN 0.310 nan 8.310 nan 0.000 0.440 191 E N 1.157 121.379 120.200 0.037 0.000 2.232 191 E HA 0.346 4.696 4.350 0.000 0.000 0.265 191 E C -0.077 176.606 176.600 0.138 0.000 1.001 191 E CA -0.341 56.106 56.400 0.078 0.000 0.870 191 E CB 0.730 30.490 29.700 0.100 0.000 1.175 191 E HN 0.373 nan 8.360 nan 0.000 0.407 192 T N -2.058 112.578 114.554 0.136 0.000 2.780 192 T HA 0.408 4.758 4.350 0.000 0.000 0.294 192 T C 0.027 174.871 174.700 0.240 0.000 0.949 192 T CA -0.746 61.466 62.100 0.187 0.000 1.074 192 T CB 0.402 69.344 68.868 0.123 0.000 0.910 192 T HN 0.096 nan 8.240 nan 0.000 0.501 193 V N 4.548 124.665 119.914 0.337 0.000 2.334 193 V HA 0.447 4.567 4.120 0.000 0.000 0.281 193 V C 0.254 176.537 176.094 0.316 0.000 1.016 193 V CA -0.591 61.879 62.300 0.283 0.000 0.832 193 V CB 1.362 33.274 31.823 0.148 0.000 0.999 193 V HN 1.128 nan 8.190 nan 0.000 0.439 194 T N 4.130 118.855 114.554 0.285 0.000 2.807 194 T HA 0.363 4.713 4.350 0.000 0.000 0.279 194 T C -0.173 174.575 174.700 0.079 0.000 0.993 194 T CA -0.350 61.858 62.100 0.181 0.000 0.970 194 T CB 1.216 70.139 68.868 0.091 0.000 0.950 194 T HN 0.913 nan 8.240 nan 0.000 0.441 195 c N 3.773 122.238 118.600 -0.225 0.000 2.365 195 c HA 0.694 5.264 4.570 0.000 0.000 0.351 195 c C -0.174 173.643 174.090 -0.454 0.000 1.240 195 c CA -0.947 54.893 56.329 -0.815 0.000 2.062 195 c CB -0.954 40.703 42.510 -1.423 0.000 2.387 195 c HN 0.923 nan 8.230 nan 0.000 0.537 196 N N 2.709 121.142 118.700 -0.445 0.000 2.443 196 N HA 0.583 5.323 4.740 0.000 0.000 0.269 196 N C -1.188 174.168 175.510 -0.257 0.000 0.985 196 N CA -0.529 52.364 53.050 -0.261 0.000 0.921 196 N CB 1.897 40.281 38.487 -0.172 0.000 1.195 196 N HN 0.623 nan 8.380 nan 0.000 0.492 197 V N 1.158 120.947 119.914 -0.209 0.000 2.459 197 V HA 0.843 4.963 4.120 0.000 0.000 0.295 197 V C -0.228 175.782 176.094 -0.139 0.000 1.029 197 V CA -0.752 61.436 62.300 -0.188 0.000 0.874 197 V CB 1.320 33.026 31.823 -0.194 0.000 0.985 197 V HN 0.778 nan 8.190 nan 0.000 0.438 198 A N 2.934 125.676 122.820 -0.129 0.000 2.371 198 A HA 0.705 5.025 4.320 0.000 0.000 0.311 198 A C -0.760 176.779 177.584 -0.075 0.000 1.068 198 A CA -0.476 51.507 52.037 -0.091 0.000 0.744 198 A CB 1.081 20.029 19.000 -0.086 0.000 1.239 198 A HN 0.955 nan 8.150 nan 0.000 0.435 199 H N 4.398 123.371 119.070 -0.161 0.000 2.541 199 H HA 0.272 4.828 4.556 0.000 0.000 0.246 199 H C -2.286 172.980 175.328 -0.103 0.000 1.341 199 H CA -1.663 54.282 56.048 -0.172 0.000 1.469 199 H CB 1.414 31.065 29.762 -0.185 0.000 1.472 199 H HN 0.363 nan 8.280 nan 0.000 0.503 200 P HA -0.186 nan 4.420 nan 0.000 0.217 200 P C 1.429 178.595 177.300 -0.223 0.000 1.151 200 P CA 1.917 64.897 63.100 -0.200 0.000 0.849 200 P CB 0.225 31.816 31.700 -0.182 0.000 0.787 201 A N -0.104 122.462 122.820 -0.422 0.000 1.902 201 A HA -0.175 4.145 4.320 0.000 0.000 0.217 201 A C 2.169 179.718 177.584 -0.059 0.000 1.181 201 A CA 2.372 54.250 52.037 -0.265 0.000 0.623 201 A CB -1.371 17.425 19.000 -0.341 0.000 0.818 201 A HN 0.370 nan 8.150 nan 0.000 0.443 202 S N -1.847 113.895 115.700 0.071 0.000 2.557 202 S HA 0.287 4.757 4.470 0.000 0.000 0.223 202 S C 0.443 175.099 174.600 0.093 0.000 0.969 202 S CA 0.673 58.981 58.200 0.180 0.000 0.927 202 S CB -0.379 63.017 63.200 0.327 0.000 0.806 202 S HN 0.797 nan 8.310 nan 0.000 0.489 203 S N 0.967 116.686 115.700 0.033 0.000 3.628 203 S HA -0.122 4.348 4.470 0.000 0.000 0.373 203 S C -0.094 174.519 174.600 0.021 0.000 0.968 203 S CA 0.858 59.063 58.200 0.009 0.000 1.215 203 S CB -2.211 60.992 63.200 0.005 0.000 0.912 203 S HN 0.759 nan 8.310 nan 0.000 0.495 204 T N 2.286 116.862 114.554 0.036 0.000 2.807 204 T HA 0.535 4.885 4.350 0.000 0.000 0.279 204 T C -0.171 174.523 174.700 -0.010 0.000 0.993 204 T CA -0.694 61.418 62.100 0.021 0.000 0.970 204 T CB 1.489 70.379 68.868 0.037 0.000 0.950 204 T HN 0.238 nan 8.240 nan 0.000 0.441 205 K N 2.422 122.804 120.400 -0.028 0.000 2.578 205 K HA 0.650 4.970 4.320 0.000 0.000 0.250 205 K C -1.469 175.098 176.600 -0.055 0.000 0.955 205 K CA -0.705 55.554 56.287 -0.046 0.000 0.825 205 K CB 2.304 34.780 32.500 -0.040 0.000 1.151 205 K HN 0.283 nan 8.250 nan 0.000 0.432 206 V N 2.458 122.326 119.914 -0.077 0.000 2.588 206 V HA 0.308 4.429 4.120 0.000 0.000 0.304 206 V C -1.004 175.032 176.094 -0.097 0.000 1.042 206 V CA -0.907 61.343 62.300 -0.083 0.000 0.877 206 V CB 2.124 33.886 31.823 -0.101 0.000 0.996 206 V HN 0.666 nan 8.190 nan 0.000 0.425 207 D N 3.207 123.562 120.400 -0.076 0.000 2.278 207 D HA 0.592 5.232 4.640 0.000 0.000 0.245 207 D C -0.493 175.772 176.300 -0.058 0.000 1.052 207 D CA -0.530 53.424 54.000 -0.076 0.000 0.834 207 D CB 2.132 42.904 40.800 -0.046 0.000 1.194 207 D HN 0.301 nan 8.370 nan 0.000 0.481 208 K N 1.367 121.726 120.400 -0.068 0.000 2.535 208 K HA 0.225 4.545 4.320 0.000 0.000 0.253 208 K C -0.700 175.920 176.600 0.034 0.000 0.953 208 K CA -0.694 55.581 56.287 -0.021 0.000 0.863 208 K CB 1.181 33.658 32.500 -0.038 0.000 1.111 208 K HN 0.133 nan 8.250 nan 0.000 0.431 209 K N 5.213 125.658 120.400 0.075 0.000 2.339 209 K HA 0.188 4.508 4.320 0.000 0.000 0.286 209 K C -0.263 176.450 176.600 0.189 0.000 1.050 209 K CA -0.484 55.884 56.287 0.136 0.000 0.956 209 K CB 0.476 33.048 32.500 0.120 0.000 0.990 209 K HN 0.494 nan 8.250 nan 0.000 0.475 210 I N 5.822 126.554 120.570 0.269 0.000 2.363 210 I HA 0.076 4.246 4.170 0.000 0.000 0.292 210 I C -0.108 176.297 176.117 0.481 0.000 1.075 210 I CA -0.289 61.201 61.300 0.316 0.000 1.333 210 I CB 0.402 38.532 38.000 0.217 0.000 1.415 210 I HN 0.296 nan 8.210 nan 0.000 0.502 211 V N 8.979 129.110 119.914 0.363 0.000 2.513 211 V HA 0.395 4.515 4.120 0.000 0.000 0.299 211 V C -1.943 174.338 176.094 0.311 0.000 1.035 211 V CA -1.694 60.780 62.300 0.291 0.000 0.889 211 V CB 1.781 33.695 31.823 0.152 0.000 0.988 211 V HN 0.579 nan 8.190 nan 0.000 0.440 212 P HA 0.228 nan 4.420 nan 0.000 0.268 212 P C -0.147 177.214 177.300 0.100 0.000 1.208 212 P CA -0.079 63.091 63.100 0.117 0.000 0.777 212 P CB 0.551 32.154 31.700 -0.162 0.000 0.875 213 R N 0.000 120.565 120.500 0.108 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.145 56.100 0.074 0.000 0.921 213 R CB 0.000 30.347 30.300 0.079 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535