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 1ehl_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGTV LARPGASVKM ScKASGYSFT SFWMHWVKQR PGQGLEWIGT DATA SEQUENCE IPGNSDTSYN QKFKGKAKLT AVTSASTAYM ELTNEDSAVY YcTRRSGYKL DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLAPVCGD XXXXGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.524 176.600 -0.126 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 2.246 121.948 119.914 -0.353 0.000 2.540 2 V HA 0.092 4.212 4.120 -0.000 0.000 0.297 2 V C -0.167 175.712 176.094 -0.359 0.000 1.024 2 V CA 0.923 62.892 62.300 -0.553 0.000 1.105 2 V CB 0.785 31.692 31.823 -1.527 0.000 0.938 2 V HN 0.254 nan 8.190 nan 0.000 0.482 3 Q N 4.478 124.198 119.800 -0.134 0.000 2.274 3 Q HA 0.542 4.881 4.340 -0.000 0.000 0.268 3 Q C -1.318 174.683 176.000 0.001 0.000 1.015 3 Q CA -0.443 55.340 55.803 -0.033 0.000 0.775 3 Q CB 2.285 31.020 28.738 -0.004 0.000 1.256 3 Q HN 0.669 nan 8.270 nan 0.000 0.442 4 L N 2.896 124.130 121.223 0.018 0.000 2.264 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 4 L C -0.314 176.566 176.870 0.018 0.000 1.039 4 L CA -0.647 54.199 54.840 0.010 0.000 0.829 4 L CB 0.978 43.036 42.059 -0.001 0.000 1.211 4 L HN 0.382 nan 8.230 nan 0.000 0.427 5 Q N 3.622 123.421 119.800 -0.002 0.000 2.271 5 Q HA 0.436 4.776 4.340 -0.000 0.000 0.258 5 Q C -0.835 175.168 176.000 0.006 0.000 0.936 5 Q CA -0.239 55.569 55.803 0.008 0.000 0.909 5 Q CB 2.508 31.244 28.738 -0.004 0.000 1.253 5 Q HN 0.562 nan 8.270 nan 0.000 0.440 6 Q N 0.437 120.260 119.800 0.039 0.000 2.351 6 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 6 Q C -0.035 176.010 176.000 0.074 0.000 1.077 6 Q CA -0.762 55.079 55.803 0.064 0.000 0.843 6 Q CB 1.713 30.512 28.738 0.102 0.000 1.367 6 Q HN 0.750 nan 8.270 nan 0.000 0.449 7 S N -0.041 115.716 115.700 0.094 0.000 2.598 7 S HA 0.302 4.772 4.470 -0.000 0.000 0.256 7 S C 0.650 175.300 174.600 0.083 0.000 1.350 7 S CA -0.351 57.901 58.200 0.086 0.000 0.984 7 S CB 0.240 63.500 63.200 0.101 0.000 0.930 7 S HN 0.723 nan 8.310 nan 0.000 0.577 8 G N -0.321 108.519 108.800 0.068 0.000 2.570 8 G HA2 0.430 4.389 3.960 -0.000 0.000 0.276 8 G HA3 0.430 4.389 3.960 -0.000 0.000 0.276 8 G C -0.443 174.496 174.900 0.064 0.000 1.346 8 G CA -0.739 44.396 45.100 0.058 0.000 1.034 8 G HN 0.790 nan 8.290 nan 0.000 0.512 9 T N 0.018 114.601 114.554 0.048 0.000 2.752 9 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 9 T C 0.007 174.742 174.700 0.057 0.000 0.923 9 T CA -0.088 62.042 62.100 0.050 0.000 1.112 9 T CB 1.060 69.942 68.868 0.023 0.000 0.884 9 T HN 0.498 nan 8.240 nan 0.000 0.525 10 V N 6.545 126.507 119.914 0.081 0.000 2.435 10 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 10 V C -0.765 175.394 176.094 0.108 0.000 1.030 10 V CA -0.940 61.412 62.300 0.086 0.000 0.881 10 V CB 0.829 32.703 31.823 0.086 0.000 0.983 10 V HN 0.791 nan 8.190 nan 0.000 0.445 11 L N 7.690 128.981 121.223 0.113 0.000 2.295 11 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 11 L C 0.280 177.236 176.870 0.143 0.000 1.018 11 L CA -0.248 54.691 54.840 0.166 0.000 0.841 11 L CB 1.317 43.500 42.059 0.208 0.000 1.218 11 L HN 0.767 nan 8.230 nan 0.000 0.424 12 A N 4.240 127.139 122.820 0.131 0.000 2.317 12 A HA 0.703 5.023 4.320 -0.000 0.000 0.327 12 A C -0.103 177.524 177.584 0.072 0.000 1.178 12 A CA -0.707 51.384 52.037 0.089 0.000 0.817 12 A CB 0.822 19.866 19.000 0.072 0.000 1.189 12 A HN 0.687 nan 8.150 nan 0.000 0.489 13 R N 2.266 122.792 120.500 0.045 0.000 2.641 13 R HA 0.274 4.614 4.340 -0.000 0.000 0.269 13 R C -2.311 173.996 176.300 0.012 0.000 1.074 13 R CA -1.340 54.770 56.100 0.016 0.000 1.133 13 R CB 0.263 30.567 30.300 0.007 0.000 1.029 13 R HN 0.549 nan 8.270 nan 0.000 0.488 14 P HA -0.059 nan 4.420 nan 0.000 0.268 14 P C 0.475 177.774 177.300 -0.001 0.000 1.205 14 P CA 0.532 63.632 63.100 0.000 0.000 0.771 14 P CB 0.790 32.483 31.700 -0.013 0.000 0.858 15 G N 0.991 109.792 108.800 0.002 0.000 2.217 15 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.246 15 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.246 15 G C 0.447 175.345 174.900 -0.003 0.000 0.990 15 G CA 0.249 45.348 45.100 -0.003 0.000 0.627 15 G HN 0.884 nan 8.290 nan 0.000 0.522 16 A N -0.358 122.463 122.820 0.002 0.000 2.275 16 A HA 0.866 5.185 4.320 -0.000 0.000 0.282 16 A C 0.750 178.332 177.584 -0.004 0.000 1.275 16 A CA 0.958 52.995 52.037 0.000 0.000 0.842 16 A CB 0.880 19.885 19.000 0.007 0.000 1.280 16 A HN 1.694 nan 8.150 nan 0.000 0.508 17 S N -1.871 113.823 115.700 -0.010 0.000 2.526 17 S HA 0.564 5.034 4.470 -0.000 0.000 0.293 17 S C -1.499 173.088 174.600 -0.022 0.000 1.092 17 S CA -0.470 57.716 58.200 -0.023 0.000 0.980 17 S CB 1.402 64.583 63.200 -0.032 0.000 1.048 17 S HN 1.483 nan 8.310 nan 0.000 0.483 18 V N 4.609 124.499 119.914 -0.040 0.000 2.483 18 V HA 0.665 4.785 4.120 -0.000 0.000 0.297 18 V C -1.028 175.026 176.094 -0.066 0.000 1.027 18 V CA -0.707 61.572 62.300 -0.035 0.000 0.855 18 V CB 1.654 33.471 31.823 -0.010 0.000 0.995 18 V HN 0.908 nan 8.190 nan 0.000 0.424 19 K N 8.149 128.529 120.400 -0.033 0.000 2.253 19 K HA 0.629 4.949 4.320 -0.000 0.000 0.277 19 K C -0.468 176.157 176.600 0.041 0.000 1.053 19 K CA -0.382 55.892 56.287 -0.021 0.000 0.892 19 K CB 0.935 33.429 32.500 -0.011 0.000 1.102 19 K HN 0.797 nan 8.250 nan 0.000 0.469 20 M N 1.956 121.572 119.600 0.026 0.000 2.456 20 M HA 0.537 5.017 4.480 -0.000 0.000 0.324 20 M C -0.645 175.776 176.300 0.202 0.000 1.124 20 M CA -0.693 54.672 55.300 0.107 0.000 0.959 20 M CB 2.028 34.677 32.600 0.083 0.000 1.692 20 M HN 0.505 nan 8.290 nan 0.000 0.444 21 S N 1.590 117.399 115.700 0.182 0.000 2.690 21 S HA 0.728 5.198 4.470 -0.000 0.000 0.291 21 S C -0.553 174.083 174.600 0.059 0.000 1.138 21 S CA -0.696 57.489 58.200 -0.024 0.000 1.013 21 S CB 1.802 64.938 63.200 -0.107 0.000 1.053 21 S HN 1.032 nan 8.310 nan 0.000 0.539 22 c N 2.712 121.258 118.600 -0.089 0.000 3.384 22 c HA 0.488 5.058 4.570 -0.000 0.000 0.294 22 c C -0.424 173.574 174.090 -0.154 0.000 1.062 22 c CA -0.657 55.627 56.329 -0.075 0.000 1.325 22 c CB -0.886 41.545 42.510 -0.130 0.000 1.793 22 c HN 1.086 nan 8.230 nan 0.000 0.563 23 K N 3.754 124.061 120.400 -0.155 0.000 2.378 23 K HA 0.569 4.888 4.320 -0.000 0.000 0.288 23 K C 0.503 177.018 176.600 -0.141 0.000 1.057 23 K CA 0.249 56.421 56.287 -0.192 0.000 0.971 23 K CB 0.696 33.112 32.500 -0.140 0.000 0.975 23 K HN 0.828 nan 8.250 nan 0.000 0.475 24 A N 3.173 125.870 122.820 -0.205 0.000 2.271 24 A HA 0.590 4.909 4.320 -0.000 0.000 0.288 24 A C -0.697 176.842 177.584 -0.075 0.000 1.094 24 A CA -0.275 51.745 52.037 -0.028 0.000 0.828 24 A CB 0.748 19.783 19.000 0.057 0.000 1.091 24 A HN 0.867 nan 8.150 nan 0.000 0.493 25 S N -1.516 114.223 115.700 0.065 0.000 2.565 25 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 25 S C 0.187 174.843 174.600 0.093 0.000 1.144 25 S CA 0.249 58.450 58.200 -0.000 0.000 0.849 25 S CB 0.748 63.931 63.200 -0.030 0.000 1.103 25 S HN 2.677 nan 8.310 nan 0.000 0.455 26 G N 0.402 109.222 108.800 0.033 0.000 2.143 26 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.249 26 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.249 26 G C -0.272 174.704 174.900 0.128 0.000 0.981 26 G CA 1.211 46.337 45.100 0.043 0.000 0.665 26 G HN 2.311 nan 8.290 nan 0.000 0.528 27 Y N -2.398 117.857 120.300 -0.075 0.000 2.713 27 Y HA 0.737 5.287 4.550 -0.000 0.000 0.335 27 Y C -0.262 175.700 175.900 0.103 0.000 1.222 27 Y CA -1.370 56.711 58.100 -0.030 0.000 1.061 27 Y CB 0.639 38.978 38.460 -0.202 0.000 1.314 27 Y HN 0.577 nan 8.280 nan 0.000 0.453 28 S N 2.704 118.429 115.700 0.042 0.000 2.437 28 S HA 0.112 4.582 4.470 -0.000 0.000 0.304 28 S C 0.739 175.320 174.600 -0.032 0.000 1.167 28 S CA -0.395 57.822 58.200 0.029 0.000 1.106 28 S CB -0.792 62.503 63.200 0.159 0.000 1.099 28 S HN 0.633 nan 8.310 nan 0.000 0.524 29 F N 5.153 124.850 119.950 -0.423 0.000 2.091 29 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 29 F C 2.600 178.361 175.800 -0.065 0.000 1.103 29 F CA 2.466 60.274 58.000 -0.321 0.000 1.228 29 F CB -1.169 37.686 39.000 -0.241 0.000 0.984 29 F HN 0.684 nan 8.300 nan 0.000 0.477 30 T N -2.837 111.646 114.554 -0.118 0.000 3.155 30 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 30 T C 1.426 175.958 174.700 -0.280 0.000 1.160 30 T CA 1.004 62.942 62.100 -0.269 0.000 1.075 30 T CB -0.653 68.124 68.868 -0.152 0.000 0.921 30 T HN 0.248 nan 8.240 nan 0.000 0.533 31 S N -0.046 115.505 115.700 -0.248 0.000 2.578 31 S HA 0.461 4.931 4.470 -0.000 0.000 0.231 31 S C -0.451 173.641 174.600 -0.846 0.000 0.994 31 S CA -0.781 57.112 58.200 -0.511 0.000 0.956 31 S CB -0.071 62.793 63.200 -0.560 0.000 0.870 31 S HN 0.497 nan 8.310 nan 0.000 0.494 32 F N -0.350 119.572 119.950 -0.047 0.000 2.599 32 F HA 0.521 5.048 4.527 -0.001 0.000 0.311 32 F C -1.009 174.792 175.800 0.002 0.000 1.076 32 F CA -1.624 56.422 58.000 0.077 0.000 0.937 32 F CB 0.943 40.094 39.000 0.253 0.000 1.282 32 F HN 0.068 nan 8.300 nan 0.000 0.460 33 W N 3.163 124.613 121.300 0.250 0.000 2.335 33 W HA 0.539 5.199 4.660 -0.000 0.000 0.306 33 W C -0.074 176.573 176.519 0.213 0.000 1.216 33 W CA -0.452 56.982 57.345 0.148 0.000 1.237 33 W CB 0.960 30.522 29.460 0.170 0.000 1.243 33 W HN 0.196 nan 8.180 nan 0.000 0.493 34 M N 5.264 125.045 119.600 0.302 0.000 2.108 34 M HA 0.252 4.732 4.480 -0.000 0.000 0.354 34 M C -0.478 175.890 176.300 0.113 0.000 1.229 34 M CA 0.110 55.529 55.300 0.198 0.000 1.081 34 M CB 0.120 32.807 32.600 0.146 0.000 1.606 34 M HN 0.360 nan 8.290 nan 0.000 0.467 35 H N 3.128 122.185 119.070 -0.023 0.000 2.502 35 H HA 0.372 4.928 4.556 -0.000 0.000 0.338 35 H C -1.470 173.738 175.328 -0.201 0.000 1.155 35 H CA -0.378 55.692 56.048 0.036 0.000 1.237 35 H CB 1.112 30.961 29.762 0.145 0.000 1.534 35 H HN 0.709 nan 8.280 nan 0.000 0.523 36 W N 1.179 122.460 121.300 -0.031 0.000 2.739 36 W HA 0.451 5.111 4.660 -0.001 0.000 0.331 36 W C -0.965 175.496 176.519 -0.096 0.000 1.049 36 W CA -0.469 56.836 57.345 -0.067 0.000 1.234 36 W CB 1.664 31.032 29.460 -0.153 0.000 1.404 36 W HN 0.157 nan 8.180 nan 0.000 0.477 37 V N 3.492 123.586 119.914 0.300 0.000 2.656 37 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 37 V C -0.406 175.866 176.094 0.298 0.000 1.051 37 V CA -1.463 61.019 62.300 0.303 0.000 0.893 37 V CB 1.902 33.999 31.823 0.456 0.000 0.999 37 V HN 0.417 nan 8.190 nan 0.000 0.426 38 K N 3.490 124.007 120.400 0.194 0.000 2.207 38 K HA 0.633 4.953 4.320 -0.000 0.000 0.255 38 K C -0.981 175.647 176.600 0.047 0.000 0.941 38 K CA -0.614 55.713 56.287 0.066 0.000 0.825 38 K CB 1.871 34.453 32.500 0.136 0.000 1.119 38 K HN 0.765 nan 8.250 nan 0.000 0.430 39 Q N 4.612 124.345 119.800 -0.111 0.000 2.533 39 Q HA 0.229 4.568 4.340 -0.000 0.000 0.251 39 Q C -1.076 174.880 176.000 -0.073 0.000 0.966 39 Q CA -0.633 55.161 55.803 -0.015 0.000 0.714 39 Q CB 1.072 29.848 28.738 0.062 0.000 1.284 39 Q HN 0.556 nan 8.270 nan 0.000 0.478 40 R N 3.381 123.874 120.500 -0.012 0.000 2.734 40 R HA 0.021 4.361 4.340 -0.000 0.000 0.266 40 R C -1.663 174.643 176.300 0.009 0.000 1.044 40 R CA -1.073 55.025 56.100 -0.003 0.000 1.128 40 R CB 0.131 30.457 30.300 0.043 0.000 1.010 40 R HN 0.507 nan 8.270 nan 0.000 0.461 41 P HA -0.262 nan 4.420 nan 0.000 0.222 41 P C 0.852 178.178 177.300 0.045 0.000 1.157 41 P CA 2.061 65.183 63.100 0.038 0.000 0.905 41 P CB 0.161 31.896 31.700 0.058 0.000 0.792 42 G N -2.607 106.220 108.800 0.046 0.000 2.848 42 G HA2 0.073 4.033 3.960 -0.000 0.000 0.213 42 G HA3 0.073 4.033 3.960 -0.000 0.000 0.213 42 G C 0.480 175.409 174.900 0.048 0.000 1.101 42 G CA -0.052 45.077 45.100 0.048 0.000 0.778 42 G HN 0.414 nan 8.290 nan 0.000 0.536 43 Q N -0.122 119.709 119.800 0.051 0.000 2.199 43 Q HA 0.674 5.014 4.340 -0.000 0.000 0.205 43 Q C 0.830 176.870 176.000 0.067 0.000 1.001 43 Q CA -0.435 55.403 55.803 0.058 0.000 1.019 43 Q CB 0.597 29.373 28.738 0.063 0.000 1.132 43 Q HN 0.017 nan 8.270 nan 0.000 0.530 44 G N 0.045 108.889 108.800 0.074 0.000 2.529 44 G HA2 0.261 4.221 3.960 -0.000 0.000 0.277 44 G HA3 0.261 4.221 3.960 -0.000 0.000 0.277 44 G C -0.499 174.471 174.900 0.118 0.000 1.383 44 G CA -0.950 44.200 45.100 0.085 0.000 1.050 44 G HN 0.493 nan 8.290 nan 0.000 0.526 45 L N -0.126 121.182 121.223 0.141 0.000 2.326 45 L HA 0.371 4.710 4.340 -0.000 0.000 0.278 45 L C 0.187 177.195 176.870 0.229 0.000 1.092 45 L CA -0.028 54.934 54.840 0.202 0.000 0.810 45 L CB 1.063 43.258 42.059 0.226 0.000 1.153 45 L HN 0.477 nan 8.230 nan 0.000 0.439 46 E N 1.990 122.350 120.200 0.265 0.000 2.191 46 E HA 0.128 4.477 4.350 -0.000 0.000 0.263 46 E C -1.485 175.329 176.600 0.357 0.000 0.881 46 E CA -0.710 55.880 56.400 0.316 0.000 0.757 46 E CB 1.893 31.798 29.700 0.341 0.000 1.147 46 E HN 0.419 nan 8.360 nan 0.000 0.414 47 W N 5.740 127.168 121.300 0.213 0.000 2.368 47 W HA 0.172 4.832 4.660 0.000 0.000 0.316 47 W C -0.039 176.577 176.519 0.161 0.000 1.375 47 W CA 0.018 57.473 57.345 0.185 0.000 1.261 47 W CB 0.283 29.845 29.460 0.170 0.000 1.298 47 W HN 0.647 nan 8.180 nan 0.000 0.539 48 I N 4.499 124.736 120.570 -0.554 0.000 2.490 48 I HA 0.305 4.474 4.170 -0.000 0.000 0.234 48 I C 1.492 176.984 176.117 -1.042 0.000 1.066 48 I CA 0.983 61.773 61.300 -0.850 0.000 1.405 48 I CB -0.641 36.865 38.000 -0.822 0.000 1.191 48 I HN 0.512 nan 8.210 nan 0.000 0.433 49 G N -0.883 107.193 108.800 -1.207 0.000 2.550 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.293 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.293 49 G C -1.515 173.006 174.900 -0.631 0.000 1.402 49 G CA -0.190 44.200 45.100 -1.184 0.000 0.784 49 G HN 0.018 nan 8.290 nan 0.000 0.482 50 T N -0.473 113.868 114.554 -0.354 0.000 2.952 50 T HA 0.642 4.992 4.350 -0.000 0.000 0.305 50 T C -0.524 174.225 174.700 0.081 0.000 1.064 50 T CA -0.397 61.618 62.100 -0.142 0.000 1.008 50 T CB 1.262 69.897 68.868 -0.387 0.000 1.078 50 T HN 0.698 nan 8.240 nan 0.000 0.459 51 I N 4.129 124.801 120.570 0.169 0.000 4.317 51 I HA 0.812 4.982 4.170 -0.000 0.000 0.222 51 I C -2.710 173.377 176.117 -0.049 0.000 1.154 51 I CA -2.735 58.636 61.300 0.118 0.000 1.457 51 I CB 2.635 40.669 38.000 0.056 0.000 1.384 51 I HN 0.490 nan 8.210 nan 0.000 0.453 52 P HA 0.404 nan 4.420 nan 0.000 0.328 52 P C -1.493 175.572 177.300 -0.391 0.000 1.359 52 P CA -0.076 62.703 63.100 -0.534 0.000 1.283 52 P CB 2.407 33.439 31.700 -1.113 0.000 2.072 53 G N 1.777 110.432 108.800 -0.241 0.000 2.160 53 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.244 53 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.244 53 G C 0.431 175.235 174.900 -0.160 0.000 1.022 53 G CA 0.615 45.615 45.100 -0.165 0.000 0.741 53 G HN 0.850 nan 8.290 nan 0.000 0.508 54 N N -1.993 116.610 118.700 -0.162 0.000 2.034 54 N HA -0.121 4.619 4.740 -0.000 0.000 0.286 54 N C 0.918 176.356 175.510 -0.120 0.000 1.316 54 N CA 1.199 54.167 53.050 -0.137 0.000 0.854 54 N CB -0.719 37.665 38.487 -0.171 0.000 1.582 54 N HN 0.908 nan 8.380 nan 0.000 0.719 55 S N 0.778 116.392 115.700 -0.144 0.000 3.402 55 S HA -0.193 4.276 4.470 -0.000 0.000 0.329 55 S C -0.213 174.346 174.600 -0.069 0.000 1.194 55 S CA 1.445 59.588 58.200 -0.095 0.000 0.951 55 S CB -1.762 61.418 63.200 -0.034 0.000 0.975 55 S HN 0.751 nan 8.310 nan 0.000 0.574 56 D N 2.159 122.484 120.400 -0.124 0.000 2.423 56 D HA 0.443 5.083 4.640 -0.000 0.000 0.238 56 D C 0.614 176.966 176.300 0.087 0.000 1.142 56 D CA 1.197 55.194 54.000 -0.006 0.000 0.884 56 D CB 0.726 41.530 40.800 0.008 0.000 1.199 56 D HN 0.496 nan 8.370 nan 0.000 0.438 57 T N -1.026 113.632 114.554 0.174 0.000 2.896 57 T HA 0.647 4.997 4.350 -0.000 0.000 0.297 57 T C -0.704 174.061 174.700 0.109 0.000 1.108 57 T CA -1.015 61.147 62.100 0.102 0.000 1.004 57 T CB 1.563 70.432 68.868 0.002 0.000 1.159 57 T HN 0.157 nan 8.240 nan 0.000 0.499 58 S N 0.771 116.429 115.700 -0.070 0.000 2.706 58 S HA 0.591 5.060 4.470 -0.000 0.000 0.270 58 S C -1.835 172.714 174.600 -0.085 0.000 1.163 58 S CA -0.726 57.508 58.200 0.055 0.000 1.042 58 S CB 0.262 63.546 63.200 0.140 0.000 1.079 58 S HN 0.625 nan 8.310 nan 0.000 0.474 59 Y N 2.559 122.931 120.300 0.120 0.000 2.534 59 Y HA 0.503 5.052 4.550 -0.001 0.000 0.329 59 Y C 0.838 176.842 175.900 0.174 0.000 1.154 59 Y CA -0.886 57.229 58.100 0.026 0.000 1.192 59 Y CB 0.795 39.277 38.460 0.036 0.000 1.275 59 Y HN 0.612 nan 8.280 nan 0.000 0.491 60 N N 1.329 120.236 118.700 0.345 0.000 2.530 60 N HA -0.032 4.708 4.740 -0.000 0.000 0.273 60 N C 0.791 176.490 175.510 0.314 0.000 1.173 60 N CA 0.083 53.403 53.050 0.449 0.000 0.967 60 N CB 1.511 40.336 38.487 0.562 0.000 1.109 60 N HN 0.764 nan 8.380 nan 0.000 0.453 61 Q N 3.423 123.356 119.800 0.221 0.000 2.077 61 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 61 Q C 1.701 177.720 176.000 0.032 0.000 0.989 61 Q CA 2.021 57.893 55.803 0.115 0.000 0.853 61 Q CB -0.173 28.614 28.738 0.082 0.000 0.907 61 Q HN 0.750 nan 8.270 nan 0.000 0.418 62 K N -1.178 119.201 120.400 -0.035 0.000 2.113 62 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 62 K C 1.176 177.527 176.600 -0.415 0.000 1.047 62 K CA 1.636 57.763 56.287 -0.268 0.000 0.928 62 K CB -0.233 32.000 32.500 -0.444 0.000 0.716 62 K HN 0.280 nan 8.250 nan 0.000 0.446 63 F N 0.652 120.617 119.950 0.025 0.000 2.776 63 F HA 0.158 4.685 4.527 -0.001 0.000 0.300 63 F C 1.850 177.561 175.800 -0.148 0.000 1.116 63 F CA -0.055 57.933 58.000 -0.021 0.000 1.375 63 F CB 0.052 39.068 39.000 0.027 0.000 1.109 63 F HN -0.114 nan 8.300 nan 0.000 0.585 64 K N 0.974 121.343 120.400 -0.051 0.000 2.044 64 K HA -0.222 4.097 4.320 -0.000 0.000 0.224 64 K C 2.278 178.690 176.600 -0.313 0.000 1.056 64 K CA 1.941 58.075 56.287 -0.255 0.000 0.962 64 K CB -1.251 31.177 32.500 -0.119 0.000 0.730 64 K HN 0.305 nan 8.250 nan 0.000 0.453 65 G N -1.133 107.566 108.800 -0.169 0.000 2.939 65 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.210 65 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.210 65 G C 1.457 176.291 174.900 -0.110 0.000 1.160 65 G CA 0.405 45.418 45.100 -0.144 0.000 0.770 65 G HN 0.196 nan 8.290 nan 0.000 0.543 66 K N 1.076 121.434 120.400 -0.071 0.000 2.099 66 K HA 0.364 4.684 4.320 -0.000 0.000 0.203 66 K C 1.023 177.620 176.600 -0.006 0.000 1.047 66 K CA 0.838 57.123 56.287 -0.003 0.000 0.963 66 K CB -0.116 32.424 32.500 0.067 0.000 0.759 66 K HN 0.097 nan 8.250 nan 0.000 0.451 67 A N 1.199 124.024 122.820 0.008 0.000 2.271 67 A HA 0.435 4.755 4.320 -0.000 0.000 0.317 67 A C -1.087 176.458 177.584 -0.065 0.000 1.245 67 A CA -0.549 51.450 52.037 -0.064 0.000 0.857 67 A CB 0.496 19.448 19.000 -0.080 0.000 1.175 67 A HN 0.191 nan 8.150 nan 0.000 0.512 68 K N 3.768 124.111 120.400 -0.095 0.000 2.334 68 K HA 0.528 4.848 4.320 -0.000 0.000 0.265 68 K C -1.172 175.415 176.600 -0.021 0.000 1.039 68 K CA -0.307 55.968 56.287 -0.020 0.000 0.920 68 K CB 0.389 32.854 32.500 -0.058 0.000 1.160 68 K HN 0.738 nan 8.250 nan 0.000 0.451 69 L N 4.450 125.737 121.223 0.107 0.000 2.290 69 L HA 0.355 4.695 4.340 -0.000 0.000 0.284 69 L C 0.443 177.349 176.870 0.060 0.000 1.078 69 L CA -0.449 54.362 54.840 -0.047 0.000 0.815 69 L CB 1.073 43.052 42.059 -0.134 0.000 1.162 69 L HN 0.746 nan 8.230 nan 0.000 0.435 70 T N 0.235 114.852 114.554 0.105 0.000 2.865 70 T HA 0.903 5.252 4.350 -0.000 0.000 0.294 70 T C -0.759 174.124 174.700 0.305 0.000 1.119 70 T CA -0.823 61.373 62.100 0.161 0.000 1.007 70 T CB 2.452 71.383 68.868 0.106 0.000 1.225 70 T HN 0.708 nan 8.240 nan 0.000 0.515 71 A N 0.625 123.620 122.820 0.292 0.000 2.517 71 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 71 A C -1.292 176.511 177.584 0.366 0.000 1.050 71 A CA -0.757 51.527 52.037 0.412 0.000 0.694 71 A CB 1.888 21.061 19.000 0.288 0.000 1.277 71 A HN 0.981 nan 8.150 nan 0.000 0.400 72 V N 3.114 123.302 119.914 0.456 0.000 2.325 72 V HA 0.247 4.367 4.120 -0.000 0.000 0.280 72 V C 1.527 177.799 176.094 0.297 0.000 1.016 72 V CA 0.394 62.877 62.300 0.306 0.000 0.818 72 V CB 0.756 32.742 31.823 0.271 0.000 1.019 72 V HN 1.220 nan 8.190 nan 0.000 0.434 73 T N 0.384 115.116 114.554 0.296 0.000 2.849 73 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 73 T C 1.742 176.517 174.700 0.126 0.000 1.066 73 T CA 1.731 64.011 62.100 0.300 0.000 1.130 73 T CB -0.202 68.788 68.868 0.203 0.000 0.864 73 T HN 0.696 nan 8.240 nan 0.000 0.481 74 S N 1.030 116.779 115.700 0.082 0.000 2.522 74 S HA 0.471 4.941 4.470 -0.000 0.000 0.227 74 S C 1.937 176.538 174.600 0.002 0.000 0.986 74 S CA 0.160 58.380 58.200 0.033 0.000 0.929 74 S CB -0.203 63.016 63.200 0.032 0.000 0.769 74 S HN 0.752 nan 8.310 nan 0.000 0.529 75 A N 0.501 123.319 122.820 -0.003 0.000 2.431 75 A HA 0.645 4.964 4.320 -0.000 0.000 0.239 75 A C 0.974 178.433 177.584 -0.208 0.000 1.230 75 A CA 0.116 52.126 52.037 -0.045 0.000 0.928 75 A CB -0.180 18.852 19.000 0.053 0.000 1.006 75 A HN 0.373 nan 8.150 nan 0.000 0.520 76 S N 0.624 116.120 115.700 -0.341 0.000 3.559 76 S HA -0.134 4.336 4.470 -0.000 0.000 0.369 76 S C -0.031 173.904 174.600 -1.108 0.000 0.987 76 S CA 1.159 58.781 58.200 -0.964 0.000 1.187 76 S CB -1.393 61.437 63.200 -0.618 0.000 0.914 76 S HN 0.747 nan 8.310 nan 0.000 0.480 77 T N 1.468 115.600 114.554 -0.703 0.000 2.881 77 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 77 T C -0.046 174.541 174.700 -0.189 0.000 0.990 77 T CA 0.045 61.863 62.100 -0.471 0.000 0.976 77 T CB 1.803 70.398 68.868 -0.455 0.000 0.970 77 T HN 0.499 nan 8.240 nan 0.000 0.438 78 A N 3.201 126.017 122.820 -0.007 0.000 2.327 78 A HA 0.792 5.112 4.320 -0.000 0.000 0.283 78 A C -1.238 176.403 177.584 0.096 0.000 1.127 78 A CA -0.386 51.841 52.037 0.318 0.000 0.810 78 A CB 0.271 19.579 19.000 0.513 0.000 1.066 78 A HN 0.802 nan 8.150 nan 0.000 0.492 79 Y N 0.008 120.501 120.300 0.321 0.000 2.570 79 Y HA 0.695 5.245 4.550 0.000 0.000 0.345 79 Y C 0.007 175.763 175.900 -0.240 0.000 1.014 79 Y CA -0.690 57.470 58.100 0.100 0.000 1.063 79 Y CB 2.439 40.925 38.460 0.044 0.000 1.272 79 Y HN 0.699 nan 8.280 nan 0.000 0.477 80 M N 2.352 121.766 119.600 -0.311 0.000 2.238 80 M HA 0.369 4.848 4.480 -0.000 0.000 0.278 80 M C -1.776 174.305 176.300 -0.365 0.000 1.040 80 M CA -0.244 54.679 55.300 -0.628 0.000 0.969 80 M CB 1.759 33.503 32.600 -1.427 0.000 1.694 80 M HN 0.851 nan 8.290 nan 0.000 0.472 81 E N 3.903 123.952 120.200 -0.252 0.000 2.249 81 E HA 0.845 5.195 4.350 -0.000 0.000 0.263 81 E C -1.801 174.688 176.600 -0.186 0.000 0.950 81 E CA -0.708 55.586 56.400 -0.176 0.000 0.827 81 E CB 1.842 31.476 29.700 -0.110 0.000 1.220 81 E HN 0.770 nan 8.360 nan 0.000 0.411 82 L N 2.247 123.475 121.223 0.009 0.000 2.676 82 L HA 0.303 4.643 4.340 -0.000 0.000 0.262 82 L C -0.518 176.368 176.870 0.026 0.000 0.932 82 L CA -0.571 54.285 54.840 0.027 0.000 0.932 82 L CB 2.067 44.146 42.059 0.033 0.000 1.355 82 L HN 0.773 nan 8.230 nan 0.000 0.421 83 T N -2.605 111.972 114.554 0.038 0.000 2.844 83 T HA 0.271 4.620 4.350 -0.000 0.000 0.274 83 T C 0.658 175.384 174.700 0.044 0.000 0.991 83 T CA -0.605 61.513 62.100 0.030 0.000 0.983 83 T CB 1.658 70.541 68.868 0.024 0.000 1.310 83 T HN 0.556 nan 8.240 nan 0.000 0.596 84 N N 0.007 118.726 118.700 0.032 0.000 2.142 84 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 84 N C 1.370 176.913 175.510 0.056 0.000 1.023 84 N CA 1.020 54.091 53.050 0.035 0.000 0.852 84 N CB -0.064 38.431 38.487 0.014 0.000 0.998 84 N HN 0.587 nan 8.380 nan 0.000 0.424 85 E N 0.652 120.887 120.200 0.057 0.000 2.401 85 E HA -0.091 4.259 4.350 -0.000 0.000 0.199 85 E C 0.647 177.319 176.600 0.120 0.000 1.023 85 E CA 0.674 57.119 56.400 0.074 0.000 0.859 85 E CB 0.033 29.769 29.700 0.060 0.000 0.780 85 E HN 0.348 nan 8.360 nan 0.000 0.523 86 D N -0.552 119.929 120.400 0.135 0.000 2.348 86 D HA 0.031 4.670 4.640 -0.000 0.000 0.211 86 D C -0.069 176.373 176.300 0.236 0.000 0.998 86 D CA 0.285 54.415 54.000 0.216 0.000 0.873 86 D CB 0.155 41.060 40.800 0.176 0.000 0.925 86 D HN -0.086 nan 8.370 nan 0.000 0.524 87 S N 0.590 116.377 115.700 0.146 0.000 2.465 87 S HA 0.515 4.984 4.470 -0.000 0.000 0.280 87 S C 0.231 174.857 174.600 0.043 0.000 1.232 87 S CA -0.283 57.989 58.200 0.120 0.000 1.066 87 S CB 0.893 64.157 63.200 0.106 0.000 0.929 87 S HN 0.343 nan 8.310 nan 0.000 0.494 88 A N 3.437 126.222 122.820 -0.058 0.000 2.410 88 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 88 A C -1.557 175.770 177.584 -0.429 0.000 1.077 88 A CA -0.637 51.245 52.037 -0.257 0.000 0.610 88 A CB 0.606 19.380 19.000 -0.377 0.000 1.371 88 A HN 0.507 nan 8.150 nan 0.000 0.510 89 V N 0.718 120.337 119.914 -0.493 0.000 2.435 89 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 89 V C -1.466 174.179 176.094 -0.748 0.000 1.030 89 V CA -0.190 61.814 62.300 -0.493 0.000 0.881 89 V CB 1.054 32.662 31.823 -0.358 0.000 0.983 89 V HN 0.649 nan 8.190 nan 0.000 0.445 90 Y N 4.285 124.440 120.300 -0.240 0.000 2.328 90 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 90 Y C -0.543 175.271 175.900 -0.143 0.000 0.966 90 Y CA -0.797 57.241 58.100 -0.104 0.000 1.136 90 Y CB 1.256 39.786 38.460 0.117 0.000 1.170 90 Y HN 0.513 nan 8.280 nan 0.000 0.470 91 Y N 1.986 122.485 120.300 0.331 0.000 2.352 91 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 91 Y C 0.094 175.947 175.900 -0.079 0.000 0.992 91 Y CA -1.873 56.340 58.100 0.190 0.000 1.100 91 Y CB 1.190 39.855 38.460 0.342 0.000 1.192 91 Y HN 0.705 nan 8.280 nan 0.000 0.458 92 c N 1.040 119.469 118.600 -0.285 0.000 2.295 92 c HA 0.868 5.438 4.570 -0.000 0.000 0.331 92 c C 0.253 174.077 174.090 -0.443 0.000 1.280 92 c CA -0.577 55.232 56.329 -0.867 0.000 1.746 92 c CB 0.265 41.923 42.510 -1.419 0.000 2.328 92 c HN 0.919 nan 8.230 nan 0.000 0.521 93 T N 2.338 116.587 114.554 -0.508 0.000 2.906 93 T HA 0.556 4.905 4.350 -0.000 0.000 0.295 93 T C -0.831 173.624 174.700 -0.408 0.000 1.075 93 T CA -0.513 61.196 62.100 -0.652 0.000 1.005 93 T CB 1.419 69.373 68.868 -1.524 0.000 1.136 93 T HN 1.002 nan 8.240 nan 0.000 0.498 94 R N 2.222 122.517 120.500 -0.342 0.000 2.407 94 R HA 0.557 4.896 4.340 -0.000 0.000 0.303 94 R C -0.702 175.515 176.300 -0.138 0.000 0.981 94 R CA -0.827 55.181 56.100 -0.153 0.000 0.905 94 R CB 0.843 30.983 30.300 -0.267 0.000 1.099 94 R HN 0.493 nan 8.270 nan 0.000 0.459 95 R N 2.395 122.932 120.500 0.060 0.000 2.205 95 R HA 0.099 4.439 4.340 -0.000 0.000 0.342 95 R C -0.497 175.913 176.300 0.184 0.000 1.058 95 R CA -0.046 56.080 56.100 0.042 0.000 0.904 95 R CB 0.624 31.014 30.300 0.150 0.000 1.089 95 R HN 0.699 nan 8.270 nan 0.000 0.471 96 S N 2.306 118.049 115.700 0.072 0.000 2.579 96 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 96 S C 0.857 175.616 174.600 0.266 0.000 1.345 96 S CA -0.153 58.121 58.200 0.125 0.000 1.031 96 S CB 1.218 64.426 63.200 0.014 0.000 0.892 96 S HN 0.658 nan 8.310 nan 0.000 0.529 97 G N 1.206 110.265 108.800 0.432 0.000 3.311 97 G HA2 0.207 4.167 3.960 -0.000 0.000 0.169 97 G HA3 0.207 4.167 3.960 -0.000 0.000 0.169 97 G C -0.367 174.673 174.900 0.233 0.000 1.852 97 G CA -0.382 44.924 45.100 0.342 0.000 1.010 97 G HN 0.878 nan 8.290 nan 0.000 0.530 98 Y N 1.020 121.413 120.300 0.154 0.000 2.425 98 Y HA 0.405 4.955 4.550 -0.001 0.000 0.331 98 Y C 1.205 177.161 175.900 0.093 0.000 1.157 98 Y CA 0.811 58.971 58.100 0.101 0.000 1.372 98 Y CB 0.801 39.307 38.460 0.077 0.000 1.253 98 Y HN 0.708 nan 8.280 nan 0.000 0.536 99 K N 1.926 121.620 120.400 -1.177 0.000 6.450 99 K HA -0.141 4.178 4.320 -0.000 0.000 0.414 99 K C -0.492 175.884 176.600 -0.373 0.000 0.857 99 K CA 0.513 56.242 56.287 -0.930 0.000 1.772 99 K CB -1.150 31.060 32.500 -0.482 0.000 0.508 99 K HN 0.585 nan 8.250 nan 0.000 0.613 100 L N 4.865 126.024 121.223 -0.105 0.000 2.737 100 L HA -0.053 4.286 4.340 -0.000 0.000 0.288 100 L C 1.060 177.934 176.870 0.008 0.000 1.185 100 L CA 0.340 55.061 54.840 -0.199 0.000 1.127 100 L CB -0.365 41.454 42.059 -0.400 0.000 1.432 100 L HN 0.448 nan 8.230 nan 0.000 0.449 101 D N 0.704 121.065 120.400 -0.065 0.000 2.333 101 D HA -0.106 4.533 4.640 -0.000 0.000 0.208 101 D C 0.086 176.200 176.300 -0.311 0.000 0.984 101 D CA 0.583 54.513 54.000 -0.116 0.000 0.873 101 D CB 0.125 40.840 40.800 -0.142 0.000 0.935 101 D HN 0.287 nan 8.370 nan 0.000 0.521 102 Y N -1.129 119.116 120.300 -0.091 0.000 2.425 102 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 102 Y C -0.870 174.946 175.900 -0.140 0.000 0.969 102 Y CA -1.076 56.984 58.100 -0.066 0.000 1.052 102 Y CB 1.587 39.908 38.460 -0.232 0.000 1.215 102 Y HN -0.230 nan 8.280 nan 0.000 0.451 103 W N 0.610 121.882 121.300 -0.046 0.000 2.962 103 W HA 0.702 5.362 4.660 -0.001 0.000 0.341 103 W C 0.056 176.555 176.519 -0.034 0.000 1.155 103 W CA -1.248 56.049 57.345 -0.079 0.000 1.165 103 W CB 1.590 30.942 29.460 -0.181 0.000 1.435 103 W HN 0.676 nan 8.180 nan 0.000 0.546 104 G N 0.319 109.252 108.800 0.222 0.000 2.477 104 G HA2 0.382 4.341 3.960 -0.000 0.000 0.304 104 G HA3 0.382 4.341 3.960 -0.000 0.000 0.304 104 G C 0.075 175.133 174.900 0.263 0.000 1.175 104 G CA -0.516 44.688 45.100 0.174 0.000 0.907 104 G HN 0.470 nan 8.290 nan 0.000 0.509 105 Q N -0.221 119.697 119.800 0.198 0.000 2.439 105 Q HA 0.308 4.648 4.340 -0.000 0.000 0.211 105 Q C 1.240 177.443 176.000 0.339 0.000 0.978 105 Q CA 0.464 56.395 55.803 0.213 0.000 0.897 105 Q CB -0.588 28.225 28.738 0.126 0.000 0.956 105 Q HN 1.516 nan 8.270 nan 0.000 0.483 106 G N -1.000 108.010 108.800 0.350 0.000 2.692 106 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 106 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 106 G C -0.752 174.187 174.900 0.065 0.000 1.243 106 G CA -0.474 44.712 45.100 0.143 0.000 0.782 106 G HN 0.101 nan 8.290 nan 0.000 0.625 107 T N 0.923 115.506 114.554 0.049 0.000 2.809 107 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 107 T C 0.272 175.036 174.700 0.107 0.000 0.992 107 T CA 0.324 62.499 62.100 0.125 0.000 0.957 107 T CB 1.531 70.532 68.868 0.222 0.000 0.942 107 T HN 1.187 nan 8.240 nan 0.000 0.439 108 S N 3.263 119.006 115.700 0.072 0.000 2.430 108 S HA 0.532 5.002 4.470 -0.000 0.000 0.289 108 S C -0.284 174.384 174.600 0.114 0.000 1.143 108 S CA -0.561 57.671 58.200 0.054 0.000 1.067 108 S CB 0.098 63.313 63.200 0.026 0.000 0.964 108 S HN 0.475 nan 8.310 nan 0.000 0.485 109 V N 5.581 125.590 119.914 0.159 0.000 2.417 109 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 109 V C 0.001 176.196 176.094 0.169 0.000 1.024 109 V CA -0.602 61.817 62.300 0.197 0.000 0.861 109 V CB 1.889 33.908 31.823 0.327 0.000 0.985 109 V HN 0.916 nan 8.190 nan 0.000 0.436 110 T N 4.454 119.110 114.554 0.171 0.000 2.809 110 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 110 T C -0.257 174.559 174.700 0.195 0.000 1.015 110 T CA -0.340 61.882 62.100 0.203 0.000 0.954 110 T CB 1.314 70.345 68.868 0.273 0.000 0.950 110 T HN 0.327 nan 8.240 nan 0.000 0.450 111 V N 4.059 124.063 119.914 0.149 0.000 2.353 111 V HA 0.670 4.790 4.120 -0.000 0.000 0.264 111 V C 0.326 176.455 176.094 0.059 0.000 1.049 111 V CA -0.293 62.067 62.300 0.099 0.000 0.896 111 V CB 0.386 32.256 31.823 0.078 0.000 1.025 111 V HN 0.968 nan 8.190 nan 0.000 0.475 112 S N 3.031 118.747 115.700 0.026 0.000 2.552 112 S HA 0.365 4.835 4.470 -0.000 0.000 0.272 112 S C 0.544 175.055 174.600 -0.149 0.000 1.150 112 S CA 0.072 58.212 58.200 -0.099 0.000 0.849 112 S CB 2.068 65.146 63.200 -0.203 0.000 1.113 112 S HN 0.816 nan 8.310 nan 0.000 0.458 113 S N 1.692 117.276 115.700 -0.194 0.000 2.575 113 S HA 0.472 4.942 4.470 -0.000 0.000 0.215 113 S C 0.943 175.397 174.600 -0.242 0.000 0.966 113 S CA 0.168 58.271 58.200 -0.162 0.000 0.911 113 S CB -0.378 62.752 63.200 -0.116 0.000 0.780 113 S HN 1.329 nan 8.310 nan 0.000 0.514 114 A N 3.220 125.750 122.820 -0.483 0.000 2.498 114 A HA 0.450 4.769 4.320 -0.000 0.000 0.239 114 A C 0.668 178.003 177.584 -0.415 0.000 1.068 114 A CA -0.452 51.192 52.037 -0.654 0.000 0.766 114 A CB 0.240 18.378 19.000 -1.438 0.000 1.003 114 A HN 0.492 nan 8.150 nan 0.000 0.497 115 K N 1.284 121.613 120.400 -0.119 0.000 2.168 115 K HA 0.465 4.785 4.320 -0.000 0.000 0.239 115 K C -0.614 176.170 176.600 0.308 0.000 0.999 115 K CA -0.493 55.851 56.287 0.095 0.000 0.900 115 K CB -0.175 32.361 32.500 0.061 0.000 1.111 115 K HN 0.396 nan 8.250 nan 0.000 0.452 116 T N 1.964 116.707 114.554 0.315 0.000 2.769 116 T HA 0.191 4.540 4.350 -0.000 0.000 0.293 116 T C -0.585 174.279 174.700 0.273 0.000 0.931 116 T CA 0.171 62.472 62.100 0.336 0.000 1.139 116 T CB -0.086 68.907 68.868 0.210 0.000 0.881 116 T HN 0.485 nan 8.240 nan 0.000 0.532 117 T N 2.943 117.700 114.554 0.339 0.000 2.881 117 T HA 0.611 4.961 4.350 -0.000 0.000 0.291 117 T C 0.299 175.114 174.700 0.190 0.000 0.990 117 T CA -0.747 61.493 62.100 0.233 0.000 0.976 117 T CB 1.447 70.431 68.868 0.194 0.000 0.970 117 T HN 0.727 nan 8.240 nan 0.000 0.438 118 A N 4.869 127.771 122.820 0.137 0.000 2.448 118 A HA 0.616 4.936 4.320 -0.000 0.000 0.239 118 A C -2.289 175.257 177.584 -0.064 0.000 1.080 118 A CA -0.902 51.166 52.037 0.052 0.000 0.779 118 A CB -0.409 18.633 19.000 0.070 0.000 1.026 118 A HN 0.522 nan 8.150 nan 0.000 0.499 119 P HA 0.389 nan 4.420 nan 0.000 0.279 119 P C -0.674 176.542 177.300 -0.140 0.000 1.276 119 P CA -0.482 62.539 63.100 -0.133 0.000 0.801 119 P CB 0.930 32.477 31.700 -0.255 0.000 1.127 120 S N -0.039 115.540 115.700 -0.202 0.000 2.669 120 S HA 0.380 4.850 4.470 -0.000 0.000 0.315 120 S C -0.614 173.580 174.600 -0.677 0.000 1.106 120 S CA -0.509 57.450 58.200 -0.401 0.000 1.107 120 S CB 0.161 63.142 63.200 -0.364 0.000 0.990 120 S HN 0.090 nan 8.310 nan 0.000 0.471 121 V N 5.325 124.921 119.914 -0.531 0.000 2.370 121 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 121 V C -1.108 174.767 176.094 -0.364 0.000 1.029 121 V CA -0.564 61.493 62.300 -0.404 0.000 0.870 121 V CB 0.249 31.936 31.823 -0.227 0.000 0.984 121 V HN 0.696 nan 8.190 nan 0.000 0.451 122 Y N 6.166 126.470 120.300 0.005 0.000 2.393 122 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 122 Y C -2.197 173.722 175.900 0.032 0.000 0.988 122 Y CA -3.359 54.754 58.100 0.021 0.000 1.078 122 Y CB 1.955 40.433 38.460 0.030 0.000 1.203 122 Y HN 0.418 nan 8.280 nan 0.000 0.453 123 P HA 0.320 nan 4.420 nan 0.000 0.285 123 P C -0.952 176.433 177.300 0.141 0.000 1.259 123 P CA -0.258 62.936 63.100 0.156 0.000 0.794 123 P CB 1.572 33.355 31.700 0.138 0.000 0.940 124 L N 2.342 123.637 121.223 0.120 0.000 2.408 124 L HA 0.511 4.851 4.340 -0.000 0.000 0.257 124 L C 0.611 177.496 176.870 0.024 0.000 1.053 124 L CA -0.813 54.075 54.840 0.081 0.000 0.922 124 L CB 1.135 43.248 42.059 0.091 0.000 1.261 124 L HN 0.342 nan 8.230 nan 0.000 0.458 125 A N 4.182 127.031 122.820 0.047 0.000 2.340 125 A HA 0.743 5.063 4.320 -0.000 0.000 0.268 125 A C -1.971 175.654 177.584 0.067 0.000 1.100 125 A CA -1.016 51.057 52.037 0.060 0.000 0.803 125 A CB -0.047 19.066 19.000 0.187 0.000 1.043 125 A HN 0.427 nan 8.150 nan 0.000 0.488 126 P HA 0.169 nan 4.420 nan 0.000 0.271 126 P C 1.016 178.371 177.300 0.092 0.000 1.233 126 P CA -0.436 62.714 63.100 0.083 0.000 0.789 126 P CB 0.196 31.969 31.700 0.121 0.000 0.951 127 V N 0.582 120.533 119.914 0.062 0.000 2.297 127 V HA -0.235 3.885 4.120 -0.000 0.000 0.192 127 V C 1.706 177.835 176.094 0.058 0.000 0.878 127 V CA 1.255 63.585 62.300 0.050 0.000 1.035 127 V CB -1.260 30.583 31.823 0.034 0.000 0.673 127 V HN 0.716 nan 8.190 nan 0.000 0.500 128 C N -0.878 118.450 119.300 0.046 0.000 2.604 128 C HA 0.754 5.214 4.460 -0.000 0.000 0.416 128 C C 1.189 176.204 174.990 0.042 0.000 1.566 128 C CA -0.174 58.869 59.018 0.041 0.000 1.812 128 C CB 0.516 28.273 27.740 0.028 0.000 2.028 128 C HN 0.988 nan 8.230 nan 0.000 0.489 129 G N 1.112 109.929 108.800 0.029 0.000 2.690 129 G HA2 0.468 4.427 3.960 -0.000 0.000 0.239 129 G HA3 0.468 4.427 3.960 -0.000 0.000 0.239 129 G C -0.761 174.151 174.900 0.020 0.000 1.233 129 G CA 0.774 45.887 45.100 0.021 0.000 0.847 129 G HN 0.956 nan 8.290 nan 0.000 0.588 136 S N -1.228 114.484 115.700 0.020 0.000 2.483 136 S HA 0.392 4.862 4.470 -0.000 0.000 0.221 136 S C 0.852 175.468 174.600 0.025 0.000 1.030 136 S CA 1.253 59.465 58.200 0.020 0.000 0.925 136 S CB -0.197 63.011 63.200 0.014 0.000 0.795 136 S HN 0.638 nan 8.310 nan 0.000 0.511 137 S N 0.383 116.097 115.700 0.025 0.000 2.568 137 S HA 0.678 5.148 4.470 -0.000 0.000 0.302 137 S C -1.205 173.416 174.600 0.034 0.000 1.082 137 S CA -0.570 57.645 58.200 0.024 0.000 1.009 137 S CB 1.974 65.180 63.200 0.009 0.000 1.069 137 S HN 0.214 nan 8.310 nan 0.000 0.500 138 V N 2.775 122.712 119.914 0.038 0.000 2.443 138 V HA 0.508 4.628 4.120 -0.000 0.000 0.293 138 V C -0.622 175.446 176.094 -0.043 0.000 1.021 138 V CA -0.215 62.113 62.300 0.047 0.000 0.848 138 V CB 1.351 33.279 31.823 0.175 0.000 0.998 138 V HN 0.907 nan 8.190 nan 0.000 0.424 139 T N 8.834 123.351 114.554 -0.061 0.000 2.794 139 T HA 0.585 4.934 4.350 -0.000 0.000 0.296 139 T C -0.096 174.491 174.700 -0.188 0.000 0.949 139 T CA 0.160 62.191 62.100 -0.115 0.000 1.101 139 T CB 0.557 69.389 68.868 -0.060 0.000 0.905 139 T HN 0.579 nan 8.240 nan 0.000 0.516 140 L N 1.795 122.839 121.223 -0.298 0.000 2.235 140 L HA 0.968 5.308 4.340 -0.000 0.000 0.260 140 L C 0.684 177.439 176.870 -0.191 0.000 1.025 140 L CA -0.999 53.629 54.840 -0.354 0.000 0.836 140 L CB 2.038 43.715 42.059 -0.637 0.000 1.395 140 L HN 0.802 nan 8.230 nan 0.000 0.443 141 G N -1.186 107.618 108.800 0.007 0.000 2.559 141 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 141 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 141 G C -2.417 172.751 174.900 0.446 0.000 1.424 141 G CA -0.351 44.930 45.100 0.301 0.000 0.786 141 G HN 0.624 nan 8.290 nan 0.000 0.485 142 c N -0.469 118.367 118.600 0.392 0.000 2.712 142 c HA 0.833 5.403 4.570 -0.000 0.000 0.308 142 c C -1.131 173.045 174.090 0.143 0.000 1.201 142 c CA -0.606 55.821 56.329 0.162 0.000 1.554 142 c CB 1.096 43.539 42.510 -0.111 0.000 2.117 142 c HN 0.880 nan 8.230 nan 0.000 0.480 143 L N 5.114 126.410 121.223 0.121 0.000 2.372 143 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 143 L C -0.956 175.925 176.870 0.019 0.000 0.988 143 L CA -0.006 54.919 54.840 0.141 0.000 0.833 143 L CB 1.595 43.811 42.059 0.263 0.000 1.236 143 L HN 0.476 nan 8.230 nan 0.000 0.410 144 V N 5.734 125.663 119.914 0.026 0.000 2.334 144 V HA 0.588 4.708 4.120 -0.000 0.000 0.281 144 V C -0.182 175.982 176.094 0.116 0.000 1.016 144 V CA -0.582 61.701 62.300 -0.029 0.000 0.832 144 V CB 0.893 32.685 31.823 -0.051 0.000 0.999 144 V HN 0.835 nan 8.190 nan 0.000 0.439 145 K N 2.446 122.879 120.400 0.055 0.000 2.482 145 K HA 0.806 5.126 4.320 -0.000 0.000 0.257 145 K C 0.303 176.970 176.600 0.112 0.000 0.969 145 K CA -0.359 56.008 56.287 0.135 0.000 0.842 145 K CB 2.244 34.825 32.500 0.135 0.000 1.359 145 K HN 1.047 nan 8.250 nan 0.000 0.441 146 G N 1.367 110.210 108.800 0.072 0.000 2.289 146 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.280 146 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.280 146 G C -0.763 174.193 174.900 0.092 0.000 1.089 146 G CA 0.791 45.920 45.100 0.048 0.000 0.939 146 G HN 0.770 nan 8.290 nan 0.000 0.499 147 Y N -2.143 118.189 120.300 0.053 0.000 2.549 147 Y HA 0.879 5.429 4.550 -0.001 0.000 0.339 147 Y C -0.613 175.456 175.900 0.283 0.000 1.053 147 Y CA -3.206 54.882 58.100 -0.019 0.000 1.105 147 Y CB 1.574 39.791 38.460 -0.405 0.000 1.258 147 Y HN 0.322 nan 8.280 nan 0.000 0.478 148 F N 4.135 124.272 119.950 0.312 0.000 2.605 148 F HA 0.663 5.190 4.527 -0.001 0.000 0.320 148 F C -3.041 173.032 175.800 0.454 0.000 1.159 148 F CA -2.190 56.036 58.000 0.378 0.000 0.999 148 F CB 2.522 41.654 39.000 0.220 0.000 1.258 148 F HN 0.456 nan 8.300 nan 0.000 0.464 149 P HA 0.311 nan 4.420 nan 0.000 0.319 149 P C -1.076 176.091 177.300 -0.221 0.000 1.291 149 P CA -0.455 62.128 63.100 -0.862 0.000 0.817 149 P CB 1.625 32.595 31.700 -1.217 0.000 1.349 150 E N 0.278 120.197 120.200 -0.468 0.000 2.404 150 E HA 0.199 4.548 4.350 -0.000 0.000 0.261 150 E C -1.694 174.792 176.600 -0.190 0.000 1.074 150 E CA -0.695 55.509 56.400 -0.326 0.000 0.917 150 E CB -0.176 29.254 29.700 -0.450 0.000 0.965 150 E HN 0.437 nan 8.360 nan 0.000 0.433 151 P HA 0.381 nan 4.420 nan 0.000 0.310 151 P C -1.044 176.195 177.300 -0.101 0.000 1.292 151 P CA -0.579 62.461 63.100 -0.100 0.000 0.861 151 P CB 1.367 33.009 31.700 -0.097 0.000 1.337 152 V N -3.690 116.125 119.914 -0.166 0.000 2.914 152 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 152 V C -0.407 175.587 176.094 -0.167 0.000 1.084 152 V CA -0.771 61.385 62.300 -0.240 0.000 0.963 152 V CB 1.199 32.705 31.823 -0.528 0.000 1.025 152 V HN 0.779 nan 8.190 nan 0.000 0.432 153 T N 1.701 116.161 114.554 -0.158 0.000 2.812 153 T HA 0.798 5.148 4.350 -0.000 0.000 0.282 153 T C -0.759 173.846 174.700 -0.157 0.000 0.990 153 T CA -0.464 61.558 62.100 -0.130 0.000 0.960 153 T CB 1.624 70.430 68.868 -0.105 0.000 0.948 153 T HN 1.067 nan 8.240 nan 0.000 0.438 163 S N -0.676 115.050 115.700 0.044 0.000 3.257 163 S HA -0.250 4.220 4.470 -0.000 0.000 0.300 163 S C 1.256 175.869 174.600 0.021 0.000 1.275 163 S CA 1.673 59.882 58.200 0.014 0.000 1.023 163 S CB -1.248 61.960 63.200 0.013 0.000 1.180 163 S HN 0.967 nan 8.310 nan 0.000 0.660 164 G N -0.991 107.839 108.800 0.050 0.000 2.255 164 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.196 164 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.196 164 G C 0.736 175.667 174.900 0.052 0.000 0.998 164 G CA 0.568 45.696 45.100 0.047 0.000 0.656 164 G HN 0.723 nan 8.290 nan 0.000 0.490 165 S N -0.072 115.661 115.700 0.056 0.000 2.399 165 S HA 0.145 4.615 4.470 -0.000 0.000 0.231 165 S C 1.093 175.719 174.600 0.043 0.000 1.022 165 S CA 0.635 58.861 58.200 0.044 0.000 0.983 165 S CB -0.063 63.164 63.200 0.046 0.000 0.803 165 S HN 0.470 nan 8.310 nan 0.000 0.480 166 L N 1.517 122.782 121.223 0.071 0.000 2.275 166 L HA 0.349 4.688 4.340 -0.000 0.000 0.288 166 L C 0.815 177.716 176.870 0.052 0.000 1.046 166 L CA -0.262 54.604 54.840 0.043 0.000 0.805 166 L CB 1.584 43.665 42.059 0.037 0.000 1.193 166 L HN 0.236 nan 8.230 nan 0.000 0.426 167 S N -1.055 114.645 115.700 0.001 0.000 2.597 167 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 167 S C 0.429 174.995 174.600 -0.057 0.000 1.040 167 S CA -0.386 57.810 58.200 -0.007 0.000 1.187 167 S CB 0.394 63.593 63.200 -0.002 0.000 0.988 167 S HN 0.406 nan 8.310 nan 0.000 0.490 168 S N 1.885 117.549 115.700 -0.059 0.000 2.565 168 S HA 0.699 5.169 4.470 -0.000 0.000 0.274 168 S C 0.700 175.243 174.600 -0.095 0.000 1.309 168 S CA 0.274 58.429 58.200 -0.075 0.000 1.043 168 S CB 0.613 63.783 63.200 -0.050 0.000 0.939 168 S HN 1.537 nan 8.310 nan 0.000 0.504 172 H N 1.223 120.235 119.070 -0.097 0.000 2.991 172 H HA 0.565 5.120 4.556 -0.000 0.000 0.304 172 H C -0.327 174.738 175.328 -0.439 0.000 1.040 172 H CA -0.226 55.641 56.048 -0.301 0.000 1.410 172 H CB 1.711 31.264 29.762 -0.348 0.000 1.529 172 H HN 0.603 nan 8.280 nan 0.000 0.509 173 T N 4.563 118.962 114.554 -0.258 0.000 2.733 173 T HA 0.259 4.609 4.350 -0.000 0.000 0.294 173 T C -0.155 174.362 174.700 -0.306 0.000 0.956 173 T CA -0.428 61.582 62.100 -0.151 0.000 0.987 173 T CB -0.045 68.805 68.868 -0.029 0.000 0.920 173 T HN 0.210 nan 8.240 nan 0.000 0.470 174 F N 3.469 123.491 119.950 0.120 0.000 2.379 174 F HA 0.422 4.948 4.527 -0.001 0.000 0.332 174 F C -1.783 174.073 175.800 0.093 0.000 1.096 174 F CA -2.783 55.278 58.000 0.102 0.000 1.105 174 F CB 0.025 39.082 39.000 0.095 0.000 1.189 174 F HN 0.318 nan 8.300 nan 0.000 0.515 175 P HA 0.092 nan 4.420 nan 0.000 0.264 175 P C -0.823 176.598 177.300 0.201 0.000 1.193 175 P CA -0.046 63.159 63.100 0.175 0.000 0.763 175 P CB 0.403 32.193 31.700 0.151 0.000 0.810 176 A N 3.309 126.250 122.820 0.201 0.000 2.462 176 A HA 0.407 4.727 4.320 -0.000 0.000 0.243 176 A C -0.141 177.599 177.584 0.261 0.000 1.076 176 A CA 0.060 52.251 52.037 0.257 0.000 0.773 176 A CB 0.150 19.337 19.000 0.311 0.000 1.010 176 A HN 0.392 nan 8.150 nan 0.000 0.493 177 V N 2.735 122.779 119.914 0.216 0.000 2.789 177 V HA 0.361 4.481 4.120 -0.000 0.000 0.311 177 V C -0.685 175.410 176.094 0.002 0.000 1.073 177 V CA -0.527 61.847 62.300 0.123 0.000 0.921 177 V CB 1.799 33.665 31.823 0.071 0.000 1.009 177 V HN 0.753 nan 8.190 nan 0.000 0.426 178 L N 4.253 125.392 121.223 -0.139 0.000 2.276 178 L HA 0.524 4.863 4.340 -0.000 0.000 0.286 178 L C 0.204 176.971 176.870 -0.172 0.000 1.061 178 L CA 0.401 55.046 54.840 -0.326 0.000 0.807 178 L CB 0.764 42.539 42.059 -0.474 0.000 1.177 178 L HN 0.656 nan 8.230 nan 0.000 0.429 179 Q N 4.435 124.142 119.800 -0.154 0.000 2.558 179 Q HA 0.399 4.738 4.340 -0.000 0.000 0.252 179 Q C -0.406 175.535 176.000 -0.099 0.000 1.015 179 Q CA -0.029 55.718 55.803 -0.093 0.000 0.720 179 Q CB 1.323 30.030 28.738 -0.052 0.000 1.215 179 Q HN 0.787 nan 8.270 nan 0.000 0.500 184 L N 0.526 121.626 121.223 -0.205 0.000 2.271 184 L HA 0.600 4.939 4.340 -0.000 0.000 0.265 184 L C -0.777 175.888 176.870 -0.342 0.000 1.013 184 L CA -1.209 53.538 54.840 -0.155 0.000 0.820 184 L CB 1.368 43.396 42.059 -0.051 0.000 1.352 184 L HN -0.146 nan 8.230 nan 0.000 0.443 185 Y N -0.906 119.167 120.300 -0.378 0.000 2.453 185 Y HA 0.522 5.071 4.550 -0.001 0.000 0.326 185 Y C 0.083 175.668 175.900 -0.525 0.000 1.186 185 Y CA -0.470 57.284 58.100 -0.577 0.000 1.200 185 Y CB 2.136 39.916 38.460 -1.133 0.000 1.247 185 Y HN 0.330 nan 8.280 nan 0.000 0.482 186 T N 3.699 118.233 114.554 -0.034 0.000 2.928 186 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 186 T C -1.552 173.281 174.700 0.222 0.000 1.000 186 T CA -0.614 61.555 62.100 0.116 0.000 0.989 186 T CB 0.911 69.824 68.868 0.076 0.000 1.005 186 T HN 0.542 nan 8.240 nan 0.000 0.442 187 L N 2.997 124.399 121.223 0.299 0.000 2.388 187 L HA 0.916 5.255 4.340 -0.000 0.000 0.264 187 L C -0.746 176.247 176.870 0.206 0.000 0.998 187 L CA -0.389 54.608 54.840 0.261 0.000 0.817 187 L CB 1.942 44.163 42.059 0.269 0.000 1.338 187 L HN 0.782 nan 8.230 nan 0.000 0.414 188 S N 1.619 117.469 115.700 0.250 0.000 2.564 188 S HA 0.776 5.245 4.470 -0.000 0.000 0.274 188 S C -0.989 173.857 174.600 0.410 0.000 1.124 188 S CA -0.704 57.658 58.200 0.271 0.000 0.869 188 S CB 1.832 65.161 63.200 0.214 0.000 1.105 188 S HN 0.652 nan 8.310 nan 0.000 0.472 189 S N 0.903 116.834 115.700 0.386 0.000 2.548 189 S HA 0.746 5.216 4.470 -0.000 0.000 0.276 189 S C -0.846 174.068 174.600 0.524 0.000 1.129 189 S CA -0.499 57.972 58.200 0.452 0.000 0.931 189 S CB 1.387 64.829 63.200 0.403 0.000 1.068 189 S HN 1.313 nan 8.310 nan 0.000 0.480 190 S N 2.757 118.713 115.700 0.428 0.000 2.475 190 S HA 0.766 5.236 4.470 -0.000 0.000 0.298 190 S C -0.794 173.796 174.600 -0.016 0.000 1.119 190 S CA -0.684 57.657 58.200 0.236 0.000 1.085 190 S CB 1.549 64.909 63.200 0.266 0.000 1.028 190 S HN 0.775 nan 8.310 nan 0.000 0.489 191 V N 3.571 123.267 119.914 -0.362 0.000 2.409 191 V HA 0.533 4.653 4.120 -0.000 0.000 0.290 191 V C -0.685 175.166 176.094 -0.404 0.000 1.017 191 V CA -0.150 61.761 62.300 -0.648 0.000 0.841 191 V CB 1.499 32.359 31.823 -1.606 0.000 1.003 191 V HN 1.104 nan 8.190 nan 0.000 0.426 192 T N 6.344 120.768 114.554 -0.218 0.000 2.753 192 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 192 T C -0.542 174.086 174.700 -0.120 0.000 0.981 192 T CA -0.111 61.908 62.100 -0.136 0.000 0.956 192 T CB 1.268 70.107 68.868 -0.048 0.000 0.936 192 T HN 0.505 nan 8.240 nan 0.000 0.463 193 V N 4.097 123.947 119.914 -0.107 0.000 2.876 193 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 193 V C 0.486 176.583 176.094 0.005 0.000 1.085 193 V CA -0.854 61.413 62.300 -0.055 0.000 0.945 193 V CB 2.400 34.180 31.823 -0.072 0.000 1.017 193 V HN 1.074 nan 8.190 nan 0.000 0.428 194 T N 2.503 117.068 114.554 0.018 0.000 2.937 194 T HA 0.035 4.385 4.350 -0.000 0.000 0.316 194 T C 1.327 176.068 174.700 0.068 0.000 1.079 194 T CA 0.643 62.764 62.100 0.035 0.000 1.131 194 T CB 0.788 69.671 68.868 0.024 0.000 1.000 194 T HN 0.717 nan 8.240 nan 0.000 0.549 195 S N 2.147 117.887 115.700 0.067 0.000 2.392 195 S HA -0.098 4.371 4.470 -0.000 0.000 0.232 195 S C 1.489 176.127 174.600 0.063 0.000 1.041 195 S CA 1.260 59.510 58.200 0.083 0.000 1.026 195 S CB -0.627 62.605 63.200 0.053 0.000 0.845 195 S HN 1.016 nan 8.310 nan 0.000 0.465 199 W N 4.930 126.222 121.300 -0.013 0.000 2.736 199 W HA 0.671 5.331 4.660 -0.000 0.000 0.335 199 W C -2.867 173.650 176.519 -0.003 0.000 1.059 199 W CA -2.108 55.234 57.345 -0.006 0.000 1.226 199 W CB 1.446 30.898 29.460 -0.014 0.000 1.416 199 W HN -0.079 nan 8.180 nan 0.000 0.505 203 Q N 1.482 121.298 119.800 0.026 0.000 2.356 203 Q HA 0.606 4.946 4.340 -0.000 0.000 0.270 203 Q C -0.917 175.213 176.000 0.216 0.000 1.058 203 Q CA -0.309 55.555 55.803 0.102 0.000 0.802 203 Q CB 2.211 31.013 28.738 0.107 0.000 1.303 203 Q HN 0.224 nan 8.270 nan 0.000 0.444 204 S N 2.670 118.475 115.700 0.176 0.000 2.516 204 S HA 0.243 4.713 4.470 -0.000 0.000 0.282 204 S C -0.237 174.506 174.600 0.238 0.000 1.286 204 S CA -0.172 58.158 58.200 0.218 0.000 1.066 204 S CB -0.035 63.248 63.200 0.137 0.000 0.884 204 S HN 0.466 nan 8.310 nan 0.000 0.491 205 I N 5.588 126.328 120.570 0.283 0.000 2.464 205 I HA 0.200 4.370 4.170 -0.000 0.000 0.277 205 I C 0.413 176.685 176.117 0.258 0.000 1.040 205 I CA -0.445 60.983 61.300 0.212 0.000 1.153 205 I CB 1.413 39.442 38.000 0.048 0.000 1.274 205 I HN 0.545 nan 8.210 nan 0.000 0.469 209 N N 4.287 122.793 118.700 -0.322 0.000 2.469 209 N HA 0.590 5.330 4.740 -0.000 0.000 0.253 209 N C -0.804 174.565 175.510 -0.235 0.000 0.970 209 N CA -0.585 52.340 53.050 -0.210 0.000 0.940 209 N CB 1.798 40.203 38.487 -0.136 0.000 1.128 209 N HN 0.462 nan 8.380 nan 0.000 0.503 210 V N 1.079 120.869 119.914 -0.208 0.000 2.398 210 V HA 0.791 4.911 4.120 -0.000 0.000 0.286 210 V C -0.105 175.896 176.094 -0.154 0.000 1.026 210 V CA -0.793 61.384 62.300 -0.205 0.000 0.868 210 V CB 1.150 32.836 31.823 -0.228 0.000 0.982 210 V HN 0.817 nan 8.190 nan 0.000 0.443 211 A N 3.532 126.264 122.820 -0.146 0.000 2.343 211 A HA 0.673 4.993 4.320 -0.000 0.000 0.316 211 A C -0.675 176.861 177.584 -0.080 0.000 1.104 211 A CA -0.493 51.483 52.037 -0.102 0.000 0.768 211 A CB 0.790 19.733 19.000 -0.094 0.000 1.213 211 A HN 0.972 nan 8.150 nan 0.000 0.456 212 H N 5.528 124.490 119.070 -0.180 0.000 2.791 212 H HA 0.263 4.819 4.556 -0.000 0.000 0.272 212 H C -2.064 173.189 175.328 -0.126 0.000 1.188 212 H CA -1.978 53.953 56.048 -0.196 0.000 1.436 212 H CB 1.859 31.503 29.762 -0.197 0.000 1.467 212 H HN 0.491 nan 8.280 nan 0.000 0.500 213 P HA -0.174 nan 4.420 nan 0.000 0.215 213 P C 1.380 178.511 177.300 -0.281 0.000 1.153 213 P CA 1.492 64.460 63.100 -0.220 0.000 0.853 213 P CB 0.218 31.812 31.700 -0.176 0.000 0.788 214 A N 0.673 123.211 122.820 -0.472 0.000 2.032 214 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 214 A C 2.214 179.648 177.584 -0.251 0.000 1.165 214 A CA 2.434 54.245 52.037 -0.376 0.000 0.645 214 A CB -1.342 17.386 19.000 -0.452 0.000 0.807 214 A HN 0.456 nan 8.150 nan 0.000 0.453 215 S N -2.743 112.802 115.700 -0.257 0.000 2.539 215 S HA 0.325 4.795 4.470 -0.000 0.000 0.221 215 S C 0.486 175.080 174.600 -0.009 0.000 0.987 215 S CA 0.644 58.838 58.200 -0.011 0.000 0.929 215 S CB -0.163 63.164 63.200 0.211 0.000 0.832 215 S HN 0.724 nan 8.310 nan 0.000 0.492 216 S N 0.950 116.616 115.700 -0.058 0.000 3.697 216 S HA -0.114 4.356 4.470 -0.000 0.000 0.388 216 S C -0.281 174.310 174.600 -0.016 0.000 0.941 216 S CA 0.742 58.918 58.200 -0.039 0.000 1.247 216 S CB -1.870 61.313 63.200 -0.028 0.000 0.904 216 S HN 0.734 nan 8.310 nan 0.000 0.518 217 T N 1.672 116.219 114.554 -0.012 0.000 2.879 217 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 217 T C -0.512 174.172 174.700 -0.027 0.000 0.993 217 T CA -0.640 61.459 62.100 -0.001 0.000 0.975 217 T CB 1.454 70.349 68.868 0.045 0.000 0.981 217 T HN 0.247 nan 8.240 nan 0.000 0.439 218 K N 3.085 123.462 120.400 -0.038 0.000 2.545 218 K HA 0.704 5.024 4.320 -0.000 0.000 0.252 218 K C -1.747 174.819 176.600 -0.057 0.000 0.948 218 K CA -0.582 55.672 56.287 -0.055 0.000 0.827 218 K CB 1.274 33.744 32.500 -0.049 0.000 1.128 218 K HN 0.369 nan 8.250 nan 0.000 0.429 219 V N 4.175 124.041 119.914 -0.079 0.000 2.588 219 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 219 V C -1.033 175.004 176.094 -0.096 0.000 1.042 219 V CA -0.828 61.424 62.300 -0.080 0.000 0.877 219 V CB 2.040 33.807 31.823 -0.093 0.000 0.996 219 V HN 0.801 nan 8.190 nan 0.000 0.425 220 D N 3.671 124.029 120.400 -0.070 0.000 2.192 220 D HA 0.505 5.145 4.640 -0.000 0.000 0.246 220 D C -0.584 175.685 176.300 -0.050 0.000 1.042 220 D CA -0.576 53.383 54.000 -0.069 0.000 0.847 220 D CB 2.406 43.184 40.800 -0.036 0.000 1.186 220 D HN 0.291 nan 8.370 nan 0.000 0.461 221 K N 1.971 122.335 120.400 -0.059 0.000 2.616 221 K HA 0.147 4.467 4.320 -0.000 0.000 0.241 221 K C -0.828 175.791 176.600 0.032 0.000 0.961 221 K CA -0.637 55.641 56.287 -0.015 0.000 0.942 221 K CB 0.852 33.331 32.500 -0.035 0.000 1.153 221 K HN 0.138 nan 8.250 nan 0.000 0.452 222 K N 6.215 126.658 120.400 0.072 0.000 2.349 222 K HA 0.166 4.486 4.320 -0.000 0.000 0.288 222 K C 0.122 176.819 176.600 0.163 0.000 1.058 222 K CA -0.510 55.852 56.287 0.125 0.000 0.953 222 K CB 0.415 32.989 32.500 0.123 0.000 0.997 222 K HN 0.491 nan 8.250 nan 0.000 0.477 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.245 63.100 0.241 0.000 0.800 227 P CB 0.000 31.734 31.700 0.057 0.000 0.726