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 1eye_1_A DATA FIRST_RESID 5 DATA SEQUENCE PVQVMGVLNV TDDSFSDGGC YLDLDDAVKH GLAMAAAGAG IVDVGGXXXX DATA SEQUENCE XXXXXXXXXX ETSRVIPVVK ELAAQGITVS IDTMRADVAR AALQNGAQMV DATA SEQUENCE NDVSGGRADP AMGPLLAEAD VPWVLMHWRA VSADTPHVPV RYGNVVAEVR DATA SEQUENCE ADLLASVADA VAAGVDPARL VLDPGLGFAK TAQHNWAILH ALPELVATGI DATA SEQUENCE PVLVGASRKR FLGALLAGPD GVMRPTDGRD TATAVISALA ALHGAWGVRV DATA SEQUENCE HDVRASVDAI KVVEAWMGAE 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.233 177.300 -0.111 0.000 1.155 5 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 5 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 6 V N 2.651 122.476 119.914 -0.148 0.000 2.448 6 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 6 V C 0.038 175.942 176.094 -0.316 0.000 1.025 6 V CA -0.549 61.614 62.300 -0.228 0.000 0.859 6 V CB 1.910 33.646 31.823 -0.145 0.000 0.988 6 V HN 0.521 nan 8.190 nan 0.000 0.431 7 Q N 2.690 122.151 119.800 -0.565 0.000 2.327 7 Q HA 0.417 4.757 4.340 -0.000 0.000 0.254 7 Q C -0.650 175.122 176.000 -0.380 0.000 0.952 7 Q CA -0.189 55.275 55.803 -0.565 0.000 0.884 7 Q CB 2.098 30.216 28.738 -1.033 0.000 1.224 7 Q HN 0.526 nan 8.270 nan 0.000 0.422 8 V N 4.116 123.888 119.914 -0.236 0.000 2.357 8 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 8 V C -0.020 176.006 176.094 -0.112 0.000 1.018 8 V CA -0.465 61.748 62.300 -0.146 0.000 0.841 8 V CB 1.378 33.142 31.823 -0.097 0.000 0.991 8 V HN 0.709 nan 8.190 nan 0.000 0.437 9 M N 4.985 124.535 119.600 -0.083 0.000 2.066 9 M HA 0.620 5.100 4.480 -0.000 0.000 0.340 9 M C 0.320 176.601 176.300 -0.032 0.000 1.053 9 M CA -0.332 54.948 55.300 -0.034 0.000 0.983 9 M CB 0.803 33.413 32.600 0.017 0.000 1.520 9 M HN 0.745 nan 8.290 nan 0.000 0.428 10 G N 3.919 112.699 108.800 -0.032 0.000 2.372 10 G HA2 0.494 4.454 3.960 -0.000 0.000 0.283 10 G HA3 0.494 4.454 3.960 -0.000 0.000 0.283 10 G C -0.694 174.196 174.900 -0.016 0.000 1.177 10 G CA -0.512 44.567 45.100 -0.035 0.000 0.842 10 G HN 0.611 nan 8.290 nan 0.000 0.503 11 V N 2.990 122.884 119.914 -0.034 0.000 2.488 11 V HA 0.243 4.362 4.120 -0.000 0.000 0.277 11 V C -0.039 176.149 176.094 0.156 0.000 1.046 11 V CA -0.397 61.896 62.300 -0.012 0.000 0.986 11 V CB 1.174 32.845 31.823 -0.253 0.000 0.989 11 V HN 0.554 nan 8.190 nan 0.000 0.475 12 L N 5.960 127.285 121.223 0.169 0.000 2.417 12 L HA 0.496 4.835 4.340 -0.000 0.000 0.259 12 L C -0.219 176.784 176.870 0.221 0.000 1.023 12 L CA -0.001 55.001 54.840 0.271 0.000 0.901 12 L CB 0.871 43.060 42.059 0.216 0.000 1.227 12 L HN 0.599 nan 8.230 nan 0.000 0.454 13 N N 2.496 121.332 118.700 0.227 0.000 2.401 13 N HA 0.207 4.947 4.740 -0.000 0.000 0.255 13 N C 1.016 176.614 175.510 0.146 0.000 1.110 13 N CA -0.098 53.046 53.050 0.157 0.000 0.949 13 N CB 1.222 39.782 38.487 0.121 0.000 1.110 13 N HN 0.546 nan 8.380 nan 0.000 0.490 14 V N -0.139 119.854 119.914 0.131 0.000 3.633 14 V HA 0.083 4.203 4.120 -0.000 0.000 0.283 14 V C 1.071 177.215 176.094 0.084 0.000 1.305 14 V CA -0.159 62.215 62.300 0.122 0.000 1.153 14 V CB -0.904 30.989 31.823 0.118 0.000 0.950 14 V HN 0.600 nan 8.190 nan 0.000 0.432 15 T N -0.219 114.377 114.554 0.071 0.000 2.862 15 T HA 0.445 4.795 4.350 -0.000 0.000 0.276 15 T C -0.359 174.358 174.700 0.029 0.000 0.974 15 T CA -0.150 61.983 62.100 0.055 0.000 0.966 15 T CB 1.622 70.530 68.868 0.066 0.000 1.072 15 T HN 0.601 nan 8.240 nan 0.000 0.538 16 D N 0.223 120.638 120.400 0.026 0.000 2.278 16 D HA 0.468 5.108 4.640 -0.000 0.000 0.245 16 D C -1.380 174.932 176.300 0.021 0.000 1.052 16 D CA -0.480 53.522 54.000 0.004 0.000 0.834 16 D CB 1.606 42.406 40.800 -0.001 0.000 1.194 16 D HN 0.678 nan 8.370 nan 0.000 0.481 17 D N 1.250 121.656 120.400 0.010 0.000 2.738 17 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 17 D C 0.204 176.515 176.300 0.017 0.000 1.345 17 D CA -0.555 53.476 54.000 0.052 0.000 0.943 17 D CB 1.884 42.733 40.800 0.081 0.000 1.514 17 D HN 0.087 nan 8.370 nan 0.000 0.585 18 S N 2.073 117.773 115.700 0.001 0.000 2.387 18 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 18 S C 1.281 175.694 174.600 -0.312 0.000 1.035 18 S CA 0.970 59.056 58.200 -0.190 0.000 1.014 18 S CB -0.270 62.742 63.200 -0.312 0.000 0.836 18 S HN 0.572 nan 8.310 nan 0.000 0.466 19 F N 1.639 121.564 119.950 -0.042 0.000 2.692 19 F HA 0.329 4.856 4.527 0.000 0.000 0.303 19 F C 1.274 177.041 175.800 -0.056 0.000 1.114 19 F CA -0.478 57.492 58.000 -0.050 0.000 1.361 19 F CB -0.329 38.641 39.000 -0.050 0.000 1.063 19 F HN -0.021 nan 8.300 nan 0.000 0.550 20 S N 0.646 116.384 115.700 0.064 0.000 2.561 20 S HA -0.115 4.355 4.470 -0.000 0.000 0.294 20 S C 1.281 175.863 174.600 -0.030 0.000 1.294 20 S CA -0.194 58.020 58.200 0.024 0.000 1.055 20 S CB 0.384 63.574 63.200 -0.017 0.000 0.819 20 S HN 0.250 nan 8.310 nan 0.000 0.503 21 D N 2.525 122.899 120.400 -0.042 0.000 2.323 21 D HA 0.214 4.854 4.640 -0.000 0.000 0.209 21 D C 0.689 176.755 176.300 -0.390 0.000 0.973 21 D CA 0.987 54.873 54.000 -0.190 0.000 0.874 21 D CB 0.179 40.876 40.800 -0.170 0.000 0.930 21 D HN 0.694 nan 8.370 nan 0.000 0.521 22 G N -0.672 108.022 108.800 -0.177 0.000 2.287 22 G HA2 0.454 4.414 3.960 -0.000 0.000 0.303 22 G HA3 0.454 4.414 3.960 -0.000 0.000 0.303 22 G C 0.087 174.988 174.900 0.002 0.000 2.212 22 G CA -0.112 44.917 45.100 -0.118 0.000 0.928 22 G HN 0.252 nan 8.290 nan 0.000 0.440 23 G N -0.205 108.504 108.800 -0.153 0.000 3.222 23 G HA2 0.038 3.998 3.960 -0.000 0.000 0.685 23 G HA3 0.038 3.998 3.960 -0.000 0.000 0.685 23 G C 0.180 174.812 174.900 -0.446 0.000 1.498 23 G CA 0.146 45.009 45.100 -0.394 0.000 1.195 23 G HN 1.558 nan 8.290 nan 0.000 0.602 24 C N 2.627 121.572 119.300 -0.592 0.000 2.294 24 C HA 0.487 4.947 4.460 -0.000 0.000 0.319 24 C C 0.137 174.825 174.990 -0.504 0.000 1.164 24 C CA -0.709 58.080 59.018 -0.382 0.000 1.497 24 C CB -0.454 27.165 27.740 -0.201 0.000 2.061 24 C HN 0.597 nan 8.230 nan 0.000 0.438 25 Y N 2.612 122.908 120.300 -0.006 0.000 2.793 25 Y HA 0.174 4.724 4.550 -0.001 0.000 0.374 25 Y C 1.407 177.322 175.900 0.024 0.000 1.135 25 Y CA -0.560 57.542 58.100 0.003 0.000 1.451 25 Y CB 0.040 38.510 38.460 0.016 0.000 1.541 25 Y HN 0.585 nan 8.280 nan 0.000 0.546 26 L N 0.626 121.907 121.223 0.097 0.000 2.046 26 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 26 L C 0.677 177.602 176.870 0.091 0.000 1.077 26 L CA 1.482 56.369 54.840 0.078 0.000 0.747 26 L CB -0.537 41.546 42.059 0.039 0.000 0.896 26 L HN 0.434 nan 8.230 nan 0.000 0.432 27 D N -0.419 120.043 120.400 0.103 0.000 2.412 27 D HA -0.048 4.592 4.640 -0.000 0.000 0.257 27 D C 1.435 177.791 176.300 0.094 0.000 1.217 27 D CA 0.140 54.194 54.000 0.090 0.000 0.897 27 D CB 0.555 41.410 40.800 0.093 0.000 1.132 27 D HN 0.127 nan 8.370 nan 0.000 0.493 28 L N 4.570 125.833 121.223 0.067 0.000 2.011 28 L HA -0.273 4.067 4.340 -0.000 0.000 0.225 28 L C 1.429 178.326 176.870 0.045 0.000 1.084 28 L CA 2.075 56.948 54.840 0.055 0.000 0.791 28 L CB -0.505 41.577 42.059 0.039 0.000 0.898 28 L HN 0.566 nan 8.230 nan 0.000 0.440 29 D N -0.882 119.540 120.400 0.037 0.000 2.178 29 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 29 D C 1.670 177.975 176.300 0.008 0.000 0.974 29 D CA 1.446 55.458 54.000 0.021 0.000 0.841 29 D CB -0.200 40.610 40.800 0.018 0.000 0.953 29 D HN 0.515 nan 8.370 nan 0.000 0.478 30 D N 1.135 121.557 120.400 0.035 0.000 2.117 30 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 30 D C 2.166 178.363 176.300 -0.172 0.000 0.982 30 D CA 0.910 54.911 54.000 0.001 0.000 0.828 30 D CB -0.240 40.682 40.800 0.204 0.000 0.967 30 D HN 0.093 nan 8.370 nan 0.000 0.464 31 A N 0.936 123.740 122.820 -0.026 0.000 1.851 31 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 31 A C 2.587 180.132 177.584 -0.066 0.000 1.195 31 A CA 1.656 53.678 52.037 -0.024 0.000 0.622 31 A CB -0.972 18.106 19.000 0.130 0.000 0.831 31 A HN 0.133 nan 8.150 nan 0.000 0.444 32 V N 0.281 120.179 119.914 -0.027 0.000 2.282 32 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 32 V C 2.560 178.616 176.094 -0.063 0.000 1.057 32 V CA 2.506 64.788 62.300 -0.030 0.000 1.032 32 V CB -0.719 31.098 31.823 -0.011 0.000 0.645 32 V HN 0.610 nan 8.190 nan 0.000 0.447 33 K N -0.826 119.528 120.400 -0.076 0.000 2.074 33 K HA -0.290 4.030 4.320 -0.000 0.000 0.209 33 K C 2.249 178.779 176.600 -0.116 0.000 1.048 33 K CA 2.212 58.450 56.287 -0.082 0.000 0.926 33 K CB -0.275 32.183 32.500 -0.070 0.000 0.713 33 K HN 0.619 nan 8.250 nan 0.000 0.444 34 H N -0.525 118.347 119.070 -0.330 0.000 2.353 34 H HA -0.044 4.511 4.556 -0.001 0.000 0.300 34 H C 1.845 177.068 175.328 -0.176 0.000 1.090 34 H CA 2.080 57.905 56.048 -0.373 0.000 1.327 34 H CB -0.538 28.689 29.762 -0.892 0.000 1.383 34 H HN 0.319 nan 8.280 nan 0.000 0.508 35 G N 0.453 109.136 108.800 -0.194 0.000 2.446 35 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 35 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 35 G C 1.756 176.564 174.900 -0.153 0.000 1.168 35 G CA 1.027 46.032 45.100 -0.159 0.000 0.771 35 G HN 0.420 nan 8.290 nan 0.000 0.551 36 L N 0.781 121.934 121.223 -0.116 0.000 2.042 36 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 36 L C 3.421 180.229 176.870 -0.103 0.000 1.076 36 L CA 1.156 55.944 54.840 -0.087 0.000 0.749 36 L CB -0.537 41.485 42.059 -0.062 0.000 0.893 36 L HN 0.299 nan 8.230 nan 0.000 0.432 37 A N -0.155 122.584 122.820 -0.135 0.000 1.902 37 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 37 A C 2.347 179.846 177.584 -0.142 0.000 1.181 37 A CA 1.804 53.768 52.037 -0.121 0.000 0.623 37 A CB -0.483 18.452 19.000 -0.109 0.000 0.818 37 A HN 0.345 nan 8.150 nan 0.000 0.443 38 M N -0.642 118.819 119.600 -0.232 0.000 2.086 38 M HA -0.166 4.313 4.480 -0.000 0.000 0.261 38 M C 2.578 178.812 176.300 -0.110 0.000 1.067 38 M CA 1.519 56.705 55.300 -0.189 0.000 1.116 38 M CB -0.503 31.950 32.600 -0.244 0.000 1.348 38 M HN 0.493 nan 8.290 nan 0.000 0.407 39 A N 0.455 123.216 122.820 -0.098 0.000 1.902 39 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 39 A C 2.382 179.934 177.584 -0.053 0.000 1.181 39 A CA 1.909 53.908 52.037 -0.064 0.000 0.623 39 A CB -0.933 18.036 19.000 -0.052 0.000 0.818 39 A HN 0.505 nan 8.150 nan 0.000 0.443 40 A N -0.103 122.683 122.820 -0.056 0.000 1.940 40 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 40 A C 2.369 179.931 177.584 -0.036 0.000 1.176 40 A CA 2.001 54.013 52.037 -0.041 0.000 0.631 40 A CB -0.920 18.057 19.000 -0.038 0.000 0.814 40 A HN 1.157 nan 8.150 nan 0.000 0.446 41 A N -2.159 120.635 122.820 -0.044 0.000 2.209 41 A HA 0.372 4.692 4.320 -0.000 0.000 0.212 41 A C 1.774 179.339 177.584 -0.032 0.000 1.158 41 A CA 1.481 53.498 52.037 -0.033 0.000 0.742 41 A CB -0.781 18.200 19.000 -0.032 0.000 0.790 41 A HN 1.874 nan 8.150 nan 0.000 0.472 42 G N -2.704 106.073 108.800 -0.038 0.000 2.205 42 G HA2 0.183 4.143 3.960 -0.000 0.000 0.180 42 G HA3 0.183 4.143 3.960 -0.000 0.000 0.180 42 G C 0.348 175.219 174.900 -0.049 0.000 1.004 42 G CA -0.026 45.050 45.100 -0.039 0.000 0.670 42 G HN 1.487 nan 8.290 nan 0.000 0.496 43 A N 0.831 123.619 122.820 -0.054 0.000 2.491 43 A HA 0.608 4.928 4.320 -0.000 0.000 0.261 43 A C 1.599 179.151 177.584 -0.054 0.000 1.101 43 A CA 1.377 53.379 52.037 -0.059 0.000 0.772 43 A CB 0.590 19.554 19.000 -0.060 0.000 1.043 43 A HN 1.466 nan 8.150 nan 0.000 0.501 44 G N 1.853 110.615 108.800 -0.064 0.000 2.777 44 G HA2 0.344 4.304 3.960 -0.000 0.000 0.211 44 G HA3 0.344 4.304 3.960 -0.000 0.000 0.211 44 G C 0.320 175.207 174.900 -0.021 0.000 1.149 44 G CA 0.298 45.370 45.100 -0.047 0.000 0.785 44 G HN 0.652 nan 8.290 nan 0.000 0.536 45 I N 0.185 120.743 120.570 -0.021 0.000 2.619 45 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 45 I C -1.217 174.903 176.117 0.005 0.000 1.100 45 I CA -1.005 60.304 61.300 0.015 0.000 1.043 45 I CB 3.043 41.076 38.000 0.056 0.000 1.239 45 I HN -0.342 nan 8.210 nan 0.000 0.420 46 V N 3.471 123.394 119.914 0.014 0.000 2.378 46 V HA 0.230 4.350 4.120 -0.000 0.000 0.288 46 V C -0.717 175.400 176.094 0.037 0.000 1.016 46 V CA -0.416 61.890 62.300 0.010 0.000 0.840 46 V CB 1.610 33.429 31.823 -0.007 0.000 0.994 46 V HN 0.645 nan 8.190 nan 0.000 0.431 47 D N 4.357 124.784 120.400 0.045 0.000 2.380 47 D HA 0.343 4.983 4.640 -0.000 0.000 0.230 47 D C -0.365 175.979 176.300 0.074 0.000 1.154 47 D CA 0.027 54.065 54.000 0.063 0.000 0.859 47 D CB 1.282 42.120 40.800 0.063 0.000 1.045 47 D HN 0.274 nan 8.370 nan 0.000 0.495 48 V N 3.450 123.410 119.914 0.076 0.000 2.432 48 V HA 0.722 4.842 4.120 -0.000 0.000 0.275 48 V C 0.989 177.137 176.094 0.090 0.000 1.043 48 V CA -0.504 61.848 62.300 0.087 0.000 0.925 48 V CB 1.357 33.224 31.823 0.074 0.000 0.985 48 V HN 0.634 nan 8.190 nan 0.000 0.466 49 G N 2.683 111.544 108.800 0.103 0.000 2.617 49 G HA2 0.719 4.678 3.960 -0.000 0.000 0.306 49 G HA3 0.719 4.678 3.960 -0.000 0.000 0.306 49 G C -0.370 174.591 174.900 0.101 0.000 1.360 49 G CA -0.174 44.987 45.100 0.103 0.000 0.983 49 G HN 1.029 nan 8.290 nan 0.000 0.496 66 T N 0.117 114.689 114.554 0.030 0.000 2.746 66 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 66 T C 2.030 176.747 174.700 0.027 0.000 1.039 66 T CA 2.674 64.790 62.100 0.027 0.000 1.142 66 T CB -0.525 68.354 68.868 0.019 0.000 0.866 66 T HN 0.209 nan 8.240 nan 0.000 0.444 67 S N 0.976 116.692 115.700 0.026 0.000 2.400 67 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 67 S C 2.250 176.869 174.600 0.032 0.000 1.025 67 S CA 1.088 59.304 58.200 0.026 0.000 0.993 67 S CB -0.471 62.743 63.200 0.024 0.000 0.808 67 S HN 0.693 nan 8.310 nan 0.000 0.478 68 R N 0.479 121.002 120.500 0.037 0.000 2.075 68 R HA 0.153 4.492 4.340 -0.000 0.000 0.220 68 R C 2.699 179.029 176.300 0.050 0.000 1.118 68 R CA 1.201 57.328 56.100 0.045 0.000 0.986 68 R CB -0.554 29.777 30.300 0.051 0.000 0.884 68 R HN 0.510 nan 8.270 nan 0.000 0.439 69 V N -0.719 119.225 119.914 0.050 0.000 2.488 69 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 69 V C 1.953 178.072 176.094 0.042 0.000 1.046 69 V CA 1.145 63.476 62.300 0.052 0.000 1.053 69 V CB -0.398 31.458 31.823 0.055 0.000 0.679 69 V HN 0.051 nan 8.190 nan 0.000 0.458 70 I N 1.313 121.904 120.570 0.034 0.000 2.118 70 I HA -0.102 4.068 4.170 -0.000 0.000 0.241 70 I C 0.318 176.450 176.117 0.026 0.000 1.070 70 I CA 1.710 63.026 61.300 0.027 0.000 1.327 70 I CB -2.868 35.145 38.000 0.021 0.000 1.034 70 I HN 0.361 nan 8.210 nan 0.000 0.405 71 P HA -0.055 nan 4.420 nan 0.000 0.218 71 P C 2.225 179.541 177.300 0.027 0.000 1.149 71 P CA 0.946 64.061 63.100 0.025 0.000 0.817 71 P CB 0.018 31.733 31.700 0.026 0.000 0.785 72 V N -0.503 119.432 119.914 0.035 0.000 2.346 72 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 72 V C 2.553 178.665 176.094 0.030 0.000 1.037 72 V CA 1.438 63.760 62.300 0.037 0.000 1.029 72 V CB -1.145 30.710 31.823 0.054 0.000 0.663 72 V HN -0.063 nan 8.190 nan 0.000 0.454 73 V N 0.036 119.970 119.914 0.032 0.000 2.287 73 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 73 V C 2.497 178.603 176.094 0.020 0.000 1.053 73 V CA 2.314 64.630 62.300 0.028 0.000 1.027 73 V CB -0.691 31.149 31.823 0.028 0.000 0.646 73 V HN 0.513 nan 8.190 nan 0.000 0.447 74 K N -0.303 120.108 120.400 0.018 0.000 2.032 74 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 74 K C 2.263 178.870 176.600 0.010 0.000 1.048 74 K CA 2.020 58.315 56.287 0.013 0.000 0.927 74 K CB -0.120 32.387 32.500 0.012 0.000 0.712 74 K HN 0.392 nan 8.250 nan 0.000 0.441 75 E N 1.054 121.261 120.200 0.011 0.000 2.072 75 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 75 E C 2.043 178.645 176.600 0.004 0.000 0.985 75 E CA 1.131 57.536 56.400 0.007 0.000 0.801 75 E CB -0.275 29.429 29.700 0.007 0.000 0.750 75 E HN 0.299 nan 8.360 nan 0.000 0.452 76 L N -0.120 121.106 121.223 0.005 0.000 2.012 76 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 76 L C 2.542 179.413 176.870 0.003 0.000 1.073 76 L CA 1.378 56.219 54.840 0.001 0.000 0.748 76 L CB -0.735 41.326 42.059 0.003 0.000 0.891 76 L HN 0.165 nan 8.230 nan 0.000 0.431 77 A N 0.066 122.891 122.820 0.007 0.000 1.933 77 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 77 A C 2.491 180.078 177.584 0.005 0.000 1.175 77 A CA 1.722 53.764 52.037 0.008 0.000 0.628 77 A CB -0.687 18.320 19.000 0.010 0.000 0.814 77 A HN 0.419 nan 8.150 nan 0.000 0.444 78 A N -1.517 121.306 122.820 0.004 0.000 2.067 78 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 78 A C 1.786 179.370 177.584 0.000 0.000 1.158 78 A CA 1.245 53.284 52.037 0.003 0.000 0.661 78 A CB -0.207 18.794 19.000 0.003 0.000 0.801 78 A HN 0.429 nan 8.150 nan 0.000 0.452 79 Q N -1.084 118.715 119.800 -0.001 0.000 2.280 79 Q HA 0.205 4.545 4.340 -0.000 0.000 0.202 79 Q C 1.112 177.110 176.000 -0.005 0.000 0.903 79 Q CA 0.587 56.387 55.803 -0.005 0.000 0.948 79 Q CB -0.100 28.632 28.738 -0.009 0.000 1.058 79 Q HN 0.894 nan 8.270 nan 0.000 0.493 80 G N 0.744 109.544 108.800 -0.001 0.000 2.162 80 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 80 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 80 G C 0.160 175.060 174.900 0.000 0.000 0.976 80 G CA -0.073 45.027 45.100 0.000 0.000 0.655 80 G HN 0.270 nan 8.290 nan 0.000 0.533 81 I N 1.532 122.101 120.570 -0.001 0.000 2.581 81 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 81 I C 1.076 177.198 176.117 0.009 0.000 1.047 81 I CA -0.757 60.542 61.300 -0.001 0.000 1.374 81 I CB 0.878 38.873 38.000 -0.008 0.000 1.423 81 I HN -0.000 nan 8.210 nan 0.000 0.549 82 T N 5.672 120.234 114.554 0.014 0.000 2.727 82 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 82 T C 0.129 174.848 174.700 0.033 0.000 0.915 82 T CA -0.284 61.833 62.100 0.028 0.000 1.066 82 T CB 0.192 69.083 68.868 0.038 0.000 0.891 82 T HN 0.256 nan 8.240 nan 0.000 0.516 83 V N 4.098 124.033 119.914 0.035 0.000 2.483 83 V HA 0.603 4.722 4.120 -0.000 0.000 0.295 83 V C 0.320 176.445 176.094 0.052 0.000 1.035 83 V CA -0.923 61.400 62.300 0.039 0.000 0.896 83 V CB 1.909 33.751 31.823 0.031 0.000 0.986 83 V HN 0.990 nan 8.190 nan 0.000 0.447 84 S N 4.295 120.032 115.700 0.063 0.000 2.501 84 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 84 S C -0.809 173.833 174.600 0.069 0.000 1.096 84 S CA -0.650 57.596 58.200 0.076 0.000 1.063 84 S CB 1.891 65.151 63.200 0.100 0.000 1.042 84 S HN 0.610 nan 8.310 nan 0.000 0.494 85 I N 2.107 122.717 120.570 0.067 0.000 2.321 85 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 85 I C -0.840 175.325 176.117 0.081 0.000 0.998 85 I CA -0.531 60.807 61.300 0.064 0.000 1.227 85 I CB 1.097 39.124 38.000 0.045 0.000 1.368 85 I HN 0.774 nan 8.210 nan 0.000 0.466 86 D N 5.954 126.406 120.400 0.086 0.000 2.441 86 D HA 0.322 4.962 4.640 -0.000 0.000 0.221 86 D C -0.821 175.538 176.300 0.099 0.000 1.156 86 D CA 0.270 54.329 54.000 0.099 0.000 0.896 86 D CB 0.310 41.172 40.800 0.103 0.000 1.028 86 D HN 0.600 nan 8.370 nan 0.000 0.509 87 T N 2.529 117.143 114.554 0.100 0.000 2.889 87 T HA 0.266 4.615 4.350 -0.000 0.000 0.315 87 T C 0.520 175.280 174.700 0.100 0.000 1.291 87 T CA -0.495 61.660 62.100 0.092 0.000 1.028 87 T CB 1.320 70.228 68.868 0.066 0.000 1.235 87 T HN 0.284 nan 8.240 nan 0.000 0.491 88 M N 1.551 121.204 119.600 0.088 0.000 2.441 88 M HA 0.322 4.802 4.480 -0.000 0.000 0.244 88 M C 0.458 176.789 176.300 0.052 0.000 1.122 88 M CA 0.244 55.591 55.300 0.078 0.000 1.041 88 M CB 0.319 32.955 32.600 0.059 0.000 1.438 88 M HN 0.262 nan 8.290 nan 0.000 0.484 89 R N -0.272 120.252 120.500 0.040 0.000 2.295 89 R HA 0.447 4.786 4.340 -0.000 0.000 0.324 89 R C 0.932 177.233 176.300 0.000 0.000 0.968 89 R CA -0.196 55.915 56.100 0.018 0.000 0.837 89 R CB 1.131 31.442 30.300 0.018 0.000 1.133 89 R HN 0.085 nan 8.270 nan 0.000 0.450 90 A N 3.203 126.012 122.820 -0.018 0.000 1.940 90 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 90 A C 1.421 178.980 177.584 -0.043 0.000 1.176 90 A CA 1.989 53.995 52.037 -0.051 0.000 0.631 90 A CB -0.307 18.655 19.000 -0.064 0.000 0.814 90 A HN 0.853 nan 8.150 nan 0.000 0.446 91 D N 0.017 120.402 120.400 -0.025 0.000 2.144 91 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 91 D C 1.699 177.992 176.300 -0.012 0.000 0.984 91 D CA 1.491 55.480 54.000 -0.019 0.000 0.834 91 D CB -1.055 39.739 40.800 -0.011 0.000 0.955 91 D HN 0.259 nan 8.370 nan 0.000 0.465 92 V N 1.097 121.009 119.914 -0.003 0.000 2.453 92 V HA -0.098 4.021 4.120 -0.000 0.000 0.247 92 V C 2.742 178.835 176.094 -0.001 0.000 1.048 92 V CA 1.465 63.769 62.300 0.006 0.000 1.049 92 V CB -0.808 31.027 31.823 0.021 0.000 0.672 92 V HN 0.351 nan 8.190 nan 0.000 0.457 93 A N 0.598 123.410 122.820 -0.013 0.000 1.877 93 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 93 A C 2.402 179.962 177.584 -0.040 0.000 1.186 93 A CA 2.190 54.210 52.037 -0.029 0.000 0.620 93 A CB -0.584 18.379 19.000 -0.062 0.000 0.822 93 A HN 0.518 nan 8.150 nan 0.000 0.443 94 R N -0.254 120.218 120.500 -0.047 0.000 2.083 94 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 94 R C 2.247 178.531 176.300 -0.028 0.000 1.137 94 R CA 1.661 57.733 56.100 -0.046 0.000 0.951 94 R CB -0.502 29.770 30.300 -0.047 0.000 0.851 94 R HN 0.398 nan 8.270 nan 0.000 0.434 95 A N 0.869 123.679 122.820 -0.017 0.000 1.908 95 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 95 A C 2.425 180.007 177.584 -0.004 0.000 1.181 95 A CA 1.782 53.814 52.037 -0.008 0.000 0.627 95 A CB -0.886 18.114 19.000 -0.000 0.000 0.818 95 A HN 0.592 nan 8.150 nan 0.000 0.445 96 A N -0.190 122.629 122.820 -0.002 0.000 1.877 96 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 96 A C 2.177 179.760 177.584 -0.001 0.000 1.186 96 A CA 1.573 53.612 52.037 0.004 0.000 0.620 96 A CB -0.657 18.350 19.000 0.012 0.000 0.822 96 A HN 0.488 nan 8.150 nan 0.000 0.443 97 L N -0.941 120.274 121.223 -0.013 0.000 2.046 97 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 97 L C 2.818 179.680 176.870 -0.013 0.000 1.077 97 L CA 1.663 56.493 54.840 -0.017 0.000 0.747 97 L CB -0.702 41.336 42.059 -0.034 0.000 0.896 97 L HN 0.461 nan 8.230 nan 0.000 0.432 98 Q N 0.054 119.846 119.800 -0.013 0.000 2.234 98 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 98 Q C 0.997 176.994 176.000 -0.004 0.000 0.980 98 Q CA 1.457 57.254 55.803 -0.010 0.000 0.869 98 Q CB -0.202 28.530 28.738 -0.010 0.000 0.912 98 Q HN 0.536 nan 8.270 nan 0.000 0.436 99 N N -1.369 117.330 118.700 -0.001 0.000 2.251 99 N HA 0.172 4.912 4.740 -0.000 0.000 0.217 99 N C 0.183 175.696 175.510 0.006 0.000 1.124 99 N CA 0.478 53.530 53.050 0.004 0.000 0.843 99 N CB 1.389 39.880 38.487 0.007 0.000 1.024 99 N HN 0.295 nan 8.380 nan 0.000 0.501 100 G N -0.857 107.946 108.800 0.004 0.000 2.201 100 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.212 100 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.212 100 G C 0.295 175.201 174.900 0.010 0.000 0.994 100 G CA -0.178 44.926 45.100 0.007 0.000 0.644 100 G HN 0.508 nan 8.290 nan 0.000 0.508 101 A N -0.106 122.721 122.820 0.011 0.000 2.425 101 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 101 A C 0.910 178.504 177.584 0.016 0.000 1.077 101 A CA 1.121 53.169 52.037 0.017 0.000 0.781 101 A CB 0.324 19.335 19.000 0.019 0.000 1.020 101 A HN 0.480 nan 8.150 nan 0.000 0.494 102 Q N -0.200 119.617 119.800 0.027 0.000 2.149 102 Q HA 0.373 4.713 4.340 -0.000 0.000 0.221 102 Q C -0.320 175.705 176.000 0.041 0.000 0.807 102 Q CA 0.065 55.885 55.803 0.030 0.000 1.000 102 Q CB 0.616 29.376 28.738 0.037 0.000 1.157 102 Q HN 0.809 nan 8.270 nan 0.000 0.487 103 M N -0.219 119.409 119.600 0.047 0.000 2.471 103 M HA 0.409 4.889 4.480 -0.000 0.000 0.284 103 M C -2.064 174.275 176.300 0.066 0.000 1.203 103 M CA -0.738 54.602 55.300 0.066 0.000 0.915 103 M CB 2.062 34.723 32.600 0.102 0.000 1.734 103 M HN -0.213 nan 8.290 nan 0.000 0.485 104 V N 3.470 123.437 119.914 0.089 0.000 2.448 104 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 104 V C -0.749 175.488 176.094 0.237 0.000 1.025 104 V CA -0.656 61.709 62.300 0.108 0.000 0.859 104 V CB 1.663 33.476 31.823 -0.017 0.000 0.988 104 V HN 0.828 nan 8.190 nan 0.000 0.431 105 N N 3.227 122.037 118.700 0.182 0.000 2.546 105 N HA 0.240 4.980 4.740 -0.000 0.000 0.238 105 N C -1.199 174.412 175.510 0.168 0.000 0.984 105 N CA -0.326 52.824 53.050 0.166 0.000 0.935 105 N CB 1.099 39.658 38.487 0.120 0.000 1.122 105 N HN 0.675 nan 8.380 nan 0.000 0.510 106 D N 3.037 123.553 120.400 0.194 0.000 2.392 106 D HA 0.074 4.713 4.640 -0.000 0.000 0.228 106 D C 1.446 177.779 176.300 0.056 0.000 1.074 106 D CA -0.662 53.446 54.000 0.180 0.000 0.838 106 D CB 1.364 42.395 40.800 0.385 0.000 1.067 106 D HN 0.297 nan 8.370 nan 0.000 0.511 107 V N 2.280 122.226 119.914 0.053 0.000 2.867 107 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 107 V C 1.531 177.660 176.094 0.058 0.000 1.099 107 V CA 1.978 64.272 62.300 -0.009 0.000 1.122 107 V CB -0.779 31.022 31.823 -0.036 0.000 0.708 107 V HN 0.509 nan 8.190 nan 0.000 0.490 108 S N 0.030 115.755 115.700 0.041 0.000 2.593 108 S HA 0.336 4.805 4.470 -0.000 0.000 0.217 108 S C 1.772 176.330 174.600 -0.070 0.000 0.966 108 S CA 0.660 58.839 58.200 -0.035 0.000 0.914 108 S CB -0.192 62.970 63.200 -0.064 0.000 0.776 108 S HN 1.889 nan 8.310 nan 0.000 0.523 109 G N 0.721 109.468 108.800 -0.088 0.000 2.203 109 G HA2 0.018 3.978 3.960 -0.000 0.000 0.263 109 G HA3 0.018 3.978 3.960 -0.000 0.000 0.263 109 G C 1.142 175.918 174.900 -0.207 0.000 1.012 109 G CA 0.497 45.467 45.100 -0.217 0.000 0.749 109 G HN 1.872 nan 8.290 nan 0.000 0.512 110 G N -1.262 107.557 108.800 0.032 0.000 2.194 110 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 110 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 110 G C 1.155 176.117 174.900 0.104 0.000 0.987 110 G CA 0.998 46.242 45.100 0.240 0.000 0.635 110 G HN 0.973 nan 8.290 nan 0.000 0.520 111 R N 0.503 121.002 120.500 -0.002 0.000 2.236 111 R HA 0.360 4.700 4.340 -0.000 0.000 0.208 111 R C 2.762 179.029 176.300 -0.054 0.000 1.036 111 R CA 1.231 57.304 56.100 -0.045 0.000 1.001 111 R CB -0.137 30.101 30.300 -0.102 0.000 0.896 111 R HN 0.520 nan 8.270 nan 0.000 0.464 112 A N 0.797 123.593 122.820 -0.040 0.000 1.984 112 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 112 A C 0.479 178.052 177.584 -0.020 0.000 1.173 112 A CA 0.560 52.565 52.037 -0.054 0.000 0.673 112 A CB 0.341 19.303 19.000 -0.062 0.000 0.830 112 A HN 0.053 nan 8.150 nan 0.000 0.453 113 D N -1.368 119.041 120.400 0.016 0.000 2.473 113 D HA 0.326 4.966 4.640 -0.000 0.000 0.253 113 D C -2.224 174.092 176.300 0.028 0.000 1.233 113 D CA -1.817 52.192 54.000 0.015 0.000 0.908 113 D CB 1.777 42.583 40.800 0.011 0.000 1.170 113 D HN -0.065 nan 8.370 nan 0.000 0.558 114 P HA -0.074 nan 4.420 nan 0.000 0.221 114 P C 0.935 178.236 177.300 0.002 0.000 1.145 114 P CA 0.595 63.704 63.100 0.014 0.000 0.795 114 P CB 0.306 32.007 31.700 0.001 0.000 0.775 115 A N -1.340 121.470 122.820 -0.016 0.000 2.119 115 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 115 A C 2.159 179.695 177.584 -0.080 0.000 1.152 115 A CA 0.909 52.922 52.037 -0.041 0.000 0.708 115 A CB -1.035 17.940 19.000 -0.041 0.000 0.805 115 A HN 0.060 nan 8.150 nan 0.000 0.460 116 M N 0.538 120.095 119.600 -0.073 0.000 2.065 116 M HA -0.090 4.390 4.480 -0.000 0.000 0.259 116 M C 2.041 178.103 176.300 -0.397 0.000 1.069 116 M CA 2.018 57.206 55.300 -0.187 0.000 1.110 116 M CB -1.084 31.495 32.600 -0.035 0.000 1.328 116 M HN 0.334 nan 8.290 nan 0.000 0.405 117 G N -0.207 108.480 108.800 -0.189 0.000 2.476 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 117 G C -0.992 173.788 174.900 -0.201 0.000 1.164 117 G CA 0.847 45.831 45.100 -0.192 0.000 0.768 117 G HN 0.423 nan 8.290 nan 0.000 0.560 118 P HA -0.066 nan 4.420 nan 0.000 0.216 118 P C 2.045 179.263 177.300 -0.137 0.000 1.150 118 P CA 0.579 63.622 63.100 -0.096 0.000 0.837 118 P CB -0.137 31.525 31.700 -0.063 0.000 0.786 119 L N -0.927 120.183 121.223 -0.188 0.000 2.046 119 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 119 L C 2.099 178.824 176.870 -0.242 0.000 1.077 119 L CA 1.938 56.660 54.840 -0.196 0.000 0.747 119 L CB -1.387 40.546 42.059 -0.210 0.000 0.896 119 L HN -0.149 nan 8.230 nan 0.000 0.432 120 L N -0.197 120.792 121.223 -0.391 0.000 2.141 120 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 120 L C 2.696 179.453 176.870 -0.188 0.000 1.094 120 L CA 1.653 56.258 54.840 -0.391 0.000 0.763 120 L CB -1.900 39.712 42.059 -0.745 0.000 0.908 120 L HN 0.479 nan 8.230 nan 0.000 0.437 121 A N -0.417 122.315 122.820 -0.147 0.000 1.929 121 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 121 A C 2.316 179.862 177.584 -0.064 0.000 1.176 121 A CA 1.408 53.405 52.037 -0.067 0.000 0.628 121 A CB -0.329 18.646 19.000 -0.042 0.000 0.816 121 A HN 0.475 nan 8.150 nan 0.000 0.444 122 E N -0.004 120.147 120.200 -0.082 0.000 2.046 122 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 122 E C 2.047 178.611 176.600 -0.060 0.000 0.982 122 E CA 0.972 57.334 56.400 -0.064 0.000 0.800 122 E CB -0.222 29.437 29.700 -0.068 0.000 0.756 122 E HN 0.490 nan 8.360 nan 0.000 0.449 123 A N 0.991 123.762 122.820 -0.081 0.000 2.016 123 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 123 A C 0.925 178.480 177.584 -0.049 0.000 1.162 123 A CA 1.203 53.200 52.037 -0.067 0.000 0.662 123 A CB -0.265 18.683 19.000 -0.086 0.000 0.812 123 A HN 0.541 nan 8.150 nan 0.000 0.450 124 D N -1.464 118.906 120.400 -0.049 0.000 2.699 124 D HA -0.119 4.521 4.640 -0.000 0.000 0.239 124 D C -0.027 176.265 176.300 -0.014 0.000 1.136 124 D CA 0.832 54.818 54.000 -0.024 0.000 0.668 124 D CB -1.736 39.055 40.800 -0.014 0.000 1.060 124 D HN 0.954 nan 8.370 nan 0.000 0.429 125 V N -3.807 116.095 119.914 -0.020 0.000 3.113 125 V HA 0.922 5.042 4.120 -0.000 0.000 0.316 125 V C -2.352 173.756 176.094 0.024 0.000 1.125 125 V CA -2.061 60.239 62.300 -0.000 0.000 1.026 125 V CB 1.838 33.656 31.823 -0.008 0.000 1.080 125 V HN -0.059 nan 8.190 nan 0.000 0.444 126 P HA 0.141 nan 4.420 nan 0.000 0.268 126 P C -1.439 175.948 177.300 0.145 0.000 1.205 126 P CA 0.429 63.562 63.100 0.055 0.000 0.771 126 P CB 0.214 31.925 31.700 0.017 0.000 0.858 127 W N 4.517 125.767 121.300 -0.083 0.000 2.619 127 W HA 0.382 5.041 4.660 -0.001 0.000 0.327 127 W C -1.706 174.760 176.519 -0.089 0.000 1.027 127 W CA -0.923 56.382 57.345 -0.066 0.000 1.233 127 W CB 1.099 30.526 29.460 -0.056 0.000 1.370 127 W HN -0.015 nan 8.180 nan 0.000 0.453 128 V N 7.816 127.807 119.914 0.127 0.000 2.406 128 V HA 0.262 4.381 4.120 -0.000 0.000 0.272 128 V C 0.292 176.214 176.094 -0.286 0.000 1.043 128 V CA -0.600 61.644 62.300 -0.094 0.000 0.915 128 V CB 0.938 32.761 31.823 0.000 0.000 0.988 128 V HN 0.356 nan 8.190 nan 0.000 0.466 129 L N 6.125 127.105 121.223 -0.405 0.000 2.270 129 L HA 0.479 4.819 4.340 -0.000 0.000 0.286 129 L C 0.064 176.797 176.870 -0.228 0.000 1.059 129 L CA 0.093 54.660 54.840 -0.454 0.000 0.839 129 L CB 0.796 42.544 42.059 -0.517 0.000 1.221 129 L HN 0.605 nan 8.230 nan 0.000 0.431 130 M N 3.151 122.649 119.600 -0.171 0.000 2.249 130 M HA 0.219 4.698 4.480 -0.000 0.000 0.351 130 M C -0.061 176.194 176.300 -0.076 0.000 1.180 130 M CA -0.470 54.759 55.300 -0.117 0.000 1.127 130 M CB 1.089 33.589 32.600 -0.167 0.000 1.546 130 M HN 0.505 nan 8.290 nan 0.000 0.461 131 H N 4.480 123.489 119.070 -0.101 0.000 2.690 131 H HA 0.100 4.656 4.556 -0.000 0.000 0.314 131 H C -1.865 173.498 175.328 0.058 0.000 1.069 131 H CA 0.425 56.453 56.048 -0.034 0.000 1.436 131 H CB 0.541 30.277 29.762 -0.043 0.000 1.462 131 H HN 0.736 nan 8.280 nan 0.000 0.511 132 W N 7.884 128.776 121.300 -0.679 0.000 2.525 132 W HA 0.260 4.920 4.660 -0.000 0.000 0.294 132 W C -1.330 174.935 176.519 -0.423 0.000 1.044 132 W CA -1.003 56.102 57.345 -0.399 0.000 1.169 132 W CB 0.156 29.431 29.460 -0.308 0.000 1.042 132 W HN 0.643 nan 8.180 nan 0.000 0.316 133 R N 3.980 124.414 120.500 -0.110 0.000 2.402 133 R HA 0.586 4.926 4.340 -0.000 0.000 0.290 133 R C 0.443 176.748 176.300 0.008 0.000 1.321 133 R CA -0.590 55.446 56.100 -0.106 0.000 1.283 133 R CB 1.153 31.378 30.300 -0.125 0.000 1.111 133 R HN 0.311 nan 8.270 nan 0.000 0.578 134 A N 1.525 124.310 122.820 -0.059 0.000 2.448 134 A HA 0.097 4.416 4.320 -0.000 0.000 0.239 134 A C 1.550 179.096 177.584 -0.063 0.000 1.080 134 A CA -0.359 51.655 52.037 -0.038 0.000 0.779 134 A CB 0.518 19.432 19.000 -0.144 0.000 1.026 134 A HN 0.456 nan 8.150 nan 0.000 0.499 135 V N 1.268 121.154 119.914 -0.048 0.000 2.343 135 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 135 V C 1.318 177.376 176.094 -0.061 0.000 1.051 135 V CA 2.227 64.492 62.300 -0.058 0.000 1.036 135 V CB -1.080 30.716 31.823 -0.046 0.000 0.654 135 V HN 1.118 nan 8.190 nan 0.000 0.451 136 S N -2.289 113.372 115.700 -0.065 0.000 2.607 136 S HA 0.731 5.200 4.470 -0.000 0.000 0.273 136 S C 0.442 174.981 174.600 -0.101 0.000 1.148 136 S CA -0.101 58.056 58.200 -0.073 0.000 0.833 136 S CB 1.825 64.995 63.200 -0.050 0.000 1.130 136 S HN 0.244 nan 8.310 nan 0.000 0.470 137 A N 1.082 123.840 122.820 -0.104 0.000 1.930 137 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 137 A C 1.644 179.171 177.584 -0.094 0.000 1.175 137 A CA 1.820 53.781 52.037 -0.126 0.000 0.627 137 A CB -1.055 17.882 19.000 -0.106 0.000 0.815 137 A HN 0.961 nan 8.150 nan 0.000 0.443 138 D N -0.631 119.736 120.400 -0.055 0.000 2.349 138 D HA -0.059 4.581 4.640 -0.000 0.000 0.224 138 D C 0.874 177.171 176.300 -0.003 0.000 1.029 138 D CA 1.355 55.340 54.000 -0.025 0.000 0.879 138 D CB -0.677 40.114 40.800 -0.016 0.000 0.906 138 D HN 0.420 nan 8.370 nan 0.000 0.528 139 T N -2.715 111.830 114.554 -0.015 0.000 3.533 139 T HA 0.285 4.635 4.350 -0.000 0.000 0.275 139 T C -1.817 172.889 174.700 0.010 0.000 1.000 139 T CA -0.999 61.112 62.100 0.018 0.000 1.015 139 T CB 1.146 70.024 68.868 0.015 0.000 1.153 139 T HN -0.197 nan 8.240 nan 0.000 0.504 140 P HA -0.149 nan 4.420 nan 0.000 0.218 140 P C 0.880 178.157 177.300 -0.038 0.000 1.146 140 P CA 1.319 64.332 63.100 -0.144 0.000 0.813 140 P CB -0.110 31.396 31.700 -0.323 0.000 0.778 141 H N -1.714 117.520 119.070 0.274 0.000 2.586 141 H HA 0.204 4.760 4.556 -0.000 0.000 0.273 141 H C 0.370 175.776 175.328 0.130 0.000 0.997 141 H CA -0.207 55.970 56.048 0.215 0.000 1.177 141 H CB 0.365 30.202 29.762 0.126 0.000 1.471 141 H HN -0.017 nan 8.280 nan 0.000 0.538 142 V N 5.141 125.161 119.914 0.177 0.000 2.521 142 V HA 0.057 4.177 4.120 -0.000 0.000 0.286 142 V C -1.869 174.298 176.094 0.122 0.000 1.034 142 V CA -1.294 61.077 62.300 0.119 0.000 1.045 142 V CB 0.974 32.841 31.823 0.074 0.000 0.974 142 V HN 0.110 nan 8.190 nan 0.000 0.480 143 P HA 0.130 nan 4.420 nan 0.000 0.271 143 P C -0.358 177.003 177.300 0.102 0.000 1.216 143 P CA -0.086 63.109 63.100 0.159 0.000 0.771 143 P CB 0.502 32.312 31.700 0.184 0.000 0.864 144 V N 4.592 124.536 119.914 0.049 0.000 2.614 144 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 144 V C 1.335 177.257 176.094 -0.286 0.000 1.049 144 V CA -0.179 61.980 62.300 -0.236 0.000 1.038 144 V CB 0.290 31.778 31.823 -0.559 0.000 0.980 144 V HN 0.511 nan 8.190 nan 0.000 0.481 145 R N 5.084 125.449 120.500 -0.225 0.000 2.429 145 R HA 0.133 4.473 4.340 -0.000 0.000 0.302 145 R C -1.202 174.979 176.300 -0.199 0.000 1.268 145 R CA -0.063 55.984 56.100 -0.088 0.000 1.090 145 R CB -0.471 29.813 30.300 -0.026 0.000 1.102 145 R HN 0.614 nan 8.270 nan 0.000 0.522 146 Y N 0.859 121.143 120.300 -0.027 0.000 2.309 146 Y HA 0.197 4.747 4.550 -0.000 0.000 0.327 146 Y C 1.707 177.603 175.900 -0.007 0.000 1.172 146 Y CA 0.507 58.557 58.100 -0.082 0.000 1.280 146 Y CB 1.566 39.865 38.460 -0.268 0.000 1.234 146 Y HN 0.645 nan 8.280 nan 0.000 0.512 147 G N 1.241 110.133 108.800 0.155 0.000 2.459 147 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 147 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 147 G C 0.210 175.169 174.900 0.098 0.000 1.155 147 G CA 0.340 45.501 45.100 0.102 0.000 0.811 147 G HN 0.512 nan 8.290 nan 0.000 0.534 148 N N -0.204 118.555 118.700 0.099 0.000 2.732 148 N HA 0.087 4.826 4.740 -0.000 0.000 0.247 148 N C 0.701 176.190 175.510 -0.034 0.000 1.305 148 N CA -0.385 52.687 53.050 0.036 0.000 0.762 148 N CB 1.307 39.807 38.487 0.021 0.000 1.361 148 N HN -0.106 nan 8.380 nan 0.000 0.545 149 V N 3.040 122.872 119.914 -0.136 0.000 2.324 149 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 149 V C 1.747 177.595 176.094 -0.409 0.000 1.060 149 V CA 2.304 64.285 62.300 -0.532 0.000 1.042 149 V CB -0.092 31.270 31.823 -0.768 0.000 0.650 149 V HN 0.445 nan 8.190 nan 0.000 0.450 150 V N 0.471 120.253 119.914 -0.219 0.000 2.255 150 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 150 V C 2.816 178.818 176.094 -0.153 0.000 1.051 150 V CA 2.382 64.580 62.300 -0.170 0.000 1.018 150 V CB -1.408 30.365 31.823 -0.082 0.000 0.641 150 V HN 0.664 nan 8.190 nan 0.000 0.445 151 A N -0.486 122.273 122.820 -0.101 0.000 1.933 151 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 151 A C 2.161 179.701 177.584 -0.073 0.000 1.175 151 A CA 1.955 53.952 52.037 -0.068 0.000 0.628 151 A CB -0.459 18.523 19.000 -0.030 0.000 0.814 151 A HN 0.673 nan 8.150 nan 0.000 0.444 152 E N -0.469 119.682 120.200 -0.083 0.000 2.072 152 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 152 E C 1.980 178.508 176.600 -0.119 0.000 0.982 152 E CA 1.091 57.475 56.400 -0.027 0.000 0.803 152 E CB -0.271 29.509 29.700 0.133 0.000 0.755 152 E HN 0.372 nan 8.360 nan 0.000 0.453 153 V N 1.624 121.333 119.914 -0.342 0.000 2.343 153 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 153 V C 2.501 178.426 176.094 -0.281 0.000 1.051 153 V CA 1.981 63.933 62.300 -0.580 0.000 1.036 153 V CB -0.526 30.879 31.823 -0.696 0.000 0.654 153 V HN 0.232 nan 8.190 nan 0.000 0.451 154 R N 0.268 120.658 120.500 -0.183 0.000 2.080 154 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 154 R C 2.340 178.604 176.300 -0.060 0.000 1.137 154 R CA 1.904 57.940 56.100 -0.106 0.000 0.943 154 R CB -0.552 29.698 30.300 -0.083 0.000 0.846 154 R HN 0.463 nan 8.270 nan 0.000 0.431 155 A N 1.280 124.074 122.820 -0.043 0.000 1.908 155 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 155 A C 1.721 179.311 177.584 0.009 0.000 1.181 155 A CA 2.033 54.062 52.037 -0.013 0.000 0.627 155 A CB -0.621 18.379 19.000 -0.001 0.000 0.818 155 A HN 0.451 nan 8.150 nan 0.000 0.445 156 D N -0.071 120.356 120.400 0.045 0.000 2.097 156 D HA -0.107 4.532 4.640 -0.000 0.000 0.195 156 D C 1.958 178.302 176.300 0.074 0.000 0.989 156 D CA 1.060 55.125 54.000 0.109 0.000 0.827 156 D CB -0.379 40.610 40.800 0.314 0.000 0.966 156 D HN 0.450 nan 8.370 nan 0.000 0.456 157 L N 0.306 121.567 121.223 0.063 0.000 2.046 157 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 157 L C 2.520 179.363 176.870 -0.044 0.000 1.077 157 L CA 0.692 55.533 54.840 0.001 0.000 0.747 157 L CB -0.324 41.719 42.059 -0.027 0.000 0.896 157 L HN 0.056 nan 8.230 nan 0.000 0.432 158 L N -0.668 120.533 121.223 -0.037 0.000 2.131 158 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 158 L C 2.821 179.668 176.870 -0.039 0.000 1.092 158 L CA 1.011 55.826 54.840 -0.042 0.000 0.759 158 L CB -0.821 41.218 42.059 -0.033 0.000 0.903 158 L HN 0.250 nan 8.230 nan 0.000 0.435 159 A N -0.444 122.360 122.820 -0.028 0.000 1.930 159 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 159 A C 2.505 180.061 177.584 -0.046 0.000 1.175 159 A CA 1.819 53.840 52.037 -0.027 0.000 0.627 159 A CB -0.444 18.547 19.000 -0.015 0.000 0.815 159 A HN 0.361 nan 8.150 nan 0.000 0.443 160 S N -0.382 115.277 115.700 -0.068 0.000 2.402 160 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 160 S C 1.851 176.365 174.600 -0.145 0.000 1.021 160 S CA 1.251 59.379 58.200 -0.119 0.000 0.974 160 S CB -0.349 62.752 63.200 -0.165 0.000 0.800 160 S HN 0.348 nan 8.310 nan 0.000 0.484 161 V N 2.195 122.037 119.914 -0.120 0.000 2.237 161 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 161 V C 2.733 178.793 176.094 -0.056 0.000 1.046 161 V CA 1.732 63.968 62.300 -0.106 0.000 1.007 161 V CB -1.334 30.438 31.823 -0.084 0.000 0.638 161 V HN 0.534 nan 8.190 nan 0.000 0.445 162 A N 0.091 122.886 122.820 -0.040 0.000 1.927 162 A HA -0.339 3.980 4.320 -0.000 0.000 0.220 162 A C 1.955 179.535 177.584 -0.006 0.000 1.185 162 A CA 2.436 54.462 52.037 -0.019 0.000 0.639 162 A CB -0.815 18.175 19.000 -0.017 0.000 0.820 162 A HN 0.585 nan 8.150 nan 0.000 0.451 163 D N -0.167 120.225 120.400 -0.013 0.000 2.104 163 D HA -0.065 4.575 4.640 -0.000 0.000 0.194 163 D C 2.277 178.612 176.300 0.057 0.000 0.994 163 D CA 1.672 55.679 54.000 0.012 0.000 0.830 163 D CB -0.554 40.246 40.800 0.001 0.000 0.959 163 D HN 0.455 nan 8.370 nan 0.000 0.452 164 A N 0.565 123.419 122.820 0.057 0.000 1.877 164 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 164 A C 2.556 180.223 177.584 0.138 0.000 1.186 164 A CA 1.207 53.359 52.037 0.192 0.000 0.620 164 A CB -0.831 18.251 19.000 0.135 0.000 0.822 164 A HN 0.143 nan 8.150 nan 0.000 0.443 165 V N -0.088 119.867 119.914 0.067 0.000 2.287 165 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 165 V C 3.048 179.166 176.094 0.040 0.000 1.053 165 V CA 2.001 64.329 62.300 0.046 0.000 1.027 165 V CB -1.099 30.735 31.823 0.019 0.000 0.646 165 V HN 0.622 nan 8.190 nan 0.000 0.447 166 A N -0.339 122.502 122.820 0.035 0.000 2.076 166 A HA -0.092 4.227 4.320 -0.000 0.000 0.220 166 A C 2.185 179.788 177.584 0.032 0.000 1.160 166 A CA 1.861 53.914 52.037 0.027 0.000 0.653 166 A CB -0.537 18.476 19.000 0.022 0.000 0.801 166 A HN 0.629 nan 8.150 nan 0.000 0.455 167 A N -2.099 120.752 122.820 0.052 0.000 2.238 167 A HA 0.423 4.743 4.320 -0.000 0.000 0.208 167 A C 1.712 179.313 177.584 0.028 0.000 1.177 167 A CA 1.172 53.236 52.037 0.044 0.000 0.804 167 A CB -0.721 18.320 19.000 0.069 0.000 0.823 167 A HN 1.831 nan 8.150 nan 0.000 0.482 168 G N -1.805 107.014 108.800 0.032 0.000 2.163 168 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.213 168 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.213 168 G C 0.128 175.044 174.900 0.026 0.000 0.991 168 G CA -0.004 45.107 45.100 0.019 0.000 0.653 168 G HN 0.675 nan 8.290 nan 0.000 0.518 169 V N 1.538 121.486 119.914 0.056 0.000 2.583 169 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 169 V C 0.630 176.757 176.094 0.055 0.000 1.051 169 V CA -0.065 62.278 62.300 0.073 0.000 1.010 169 V CB 1.658 33.584 31.823 0.172 0.000 0.988 169 V HN 0.414 nan 8.190 nan 0.000 0.478 170 D N 7.051 127.475 120.400 0.039 0.000 2.348 170 D HA 0.180 4.820 4.640 -0.000 0.000 0.253 170 D C -1.301 175.014 176.300 0.024 0.000 1.161 170 D CA -1.924 52.090 54.000 0.024 0.000 0.876 170 D CB 1.706 42.514 40.800 0.013 0.000 1.160 170 D HN 0.207 nan 8.370 nan 0.000 0.459 171 P HA -0.162 nan 4.420 nan 0.000 0.217 171 P C 0.940 178.225 177.300 -0.025 0.000 1.148 171 P CA 1.213 64.309 63.100 -0.008 0.000 0.828 171 P CB -0.021 31.670 31.700 -0.015 0.000 0.783 172 A N -0.165 122.644 122.820 -0.019 0.000 2.125 172 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 172 A C 2.115 179.672 177.584 -0.044 0.000 1.156 172 A CA 1.102 53.121 52.037 -0.030 0.000 0.671 172 A CB -0.705 18.287 19.000 -0.013 0.000 0.794 172 A HN 0.025 nan 8.150 nan 0.000 0.459 173 R N -0.813 119.674 120.500 -0.023 0.000 2.300 173 R HA 0.283 4.623 4.340 -0.000 0.000 0.199 173 R C 0.008 176.284 176.300 -0.039 0.000 0.920 173 R CA -0.018 56.071 56.100 -0.018 0.000 1.046 173 R CB -0.449 29.869 30.300 0.030 0.000 0.984 173 R HN 0.449 nan 8.270 nan 0.000 0.493 174 L N 0.916 122.100 121.223 -0.064 0.000 2.395 174 L HA 0.283 4.622 4.340 -0.000 0.000 0.269 174 L C -0.036 176.693 176.870 -0.234 0.000 1.133 174 L CA -0.473 54.300 54.840 -0.111 0.000 0.812 174 L CB 1.282 43.276 42.059 -0.109 0.000 1.125 174 L HN -0.320 nan 8.230 nan 0.000 0.452 175 V N 3.512 123.264 119.914 -0.270 0.000 2.638 175 V HA 0.416 4.535 4.120 -0.000 0.000 0.306 175 V C -0.102 175.849 176.094 -0.238 0.000 1.052 175 V CA -0.540 61.549 62.300 -0.351 0.000 0.885 175 V CB 2.114 33.627 31.823 -0.515 0.000 0.999 175 V HN 0.494 nan 8.190 nan 0.000 0.424 176 L N 3.530 124.647 121.223 -0.177 0.000 2.343 176 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 176 L C -0.690 176.141 176.870 -0.065 0.000 1.056 176 L CA -0.310 54.457 54.840 -0.122 0.000 0.804 176 L CB 1.580 43.585 42.059 -0.090 0.000 1.203 176 L HN 0.605 nan 8.230 nan 0.000 0.440 177 D N 2.758 123.125 120.400 -0.054 0.000 2.890 177 D HA 0.236 4.876 4.640 -0.000 0.000 0.233 177 D C -2.202 174.090 176.300 -0.013 0.000 1.306 177 D CA -1.613 52.377 54.000 -0.017 0.000 0.929 177 D CB 2.783 43.578 40.800 -0.008 0.000 1.512 177 D HN 0.110 nan 8.370 nan 0.000 0.568 178 P HA 0.108 nan 4.420 nan 0.000 0.234 178 P C 0.754 178.061 177.300 0.012 0.000 1.167 178 P CA 0.687 63.761 63.100 -0.043 0.000 0.763 178 P CB 0.053 31.695 31.700 -0.097 0.000 0.835 179 G N 0.724 109.536 108.800 0.019 0.000 2.351 179 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.297 179 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.297 179 G C -0.111 174.890 174.900 0.167 0.000 1.054 179 G CA -0.349 44.785 45.100 0.057 0.000 1.123 179 G HN 0.290 nan 8.290 nan 0.000 0.512 180 L N -0.408 120.844 121.223 0.048 0.000 2.525 180 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 180 L C 1.923 178.695 176.870 -0.165 0.000 1.218 180 L CA 1.194 55.947 54.840 -0.145 0.000 0.878 180 L CB 0.345 42.221 42.059 -0.306 0.000 1.127 180 L HN 1.257 nan 8.230 nan 0.000 0.492 181 G N 2.567 111.199 108.800 -0.281 0.000 2.189 181 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.267 181 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.267 181 G C 0.059 174.751 174.900 -0.347 0.000 0.975 181 G CA -0.264 44.649 45.100 -0.311 0.000 0.644 181 G HN 0.429 nan 8.290 nan 0.000 0.537 182 F N 0.995 120.775 119.950 -0.283 0.000 2.405 182 F HA 0.527 5.054 4.527 -0.000 0.000 0.358 182 F C 1.299 176.973 175.800 -0.210 0.000 1.151 182 F CA 0.519 58.204 58.000 -0.525 0.000 1.161 182 F CB 1.157 39.520 39.000 -1.062 0.000 1.245 182 F HN 0.948 nan 8.300 nan 0.000 0.545 183 A N 2.569 125.454 122.820 0.109 0.000 2.872 183 A HA -0.257 4.062 4.320 -0.000 0.000 0.273 183 A C 0.059 177.816 177.584 0.289 0.000 1.442 183 A CA 0.887 53.071 52.037 0.246 0.000 0.801 183 A CB -2.213 17.009 19.000 0.369 0.000 1.031 183 A HN 0.668 nan 8.150 nan 0.000 0.582 184 K N -0.309 120.227 120.400 0.227 0.000 2.469 184 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 184 K C 0.341 177.051 176.600 0.184 0.000 0.939 184 K CA -0.149 56.356 56.287 0.363 0.000 0.812 184 K CB 1.912 34.522 32.500 0.184 0.000 1.301 184 K HN 0.523 nan 8.250 nan 0.000 0.433 185 T N -1.733 112.902 114.554 0.135 0.000 2.824 185 T HA 0.330 4.680 4.350 -0.000 0.000 0.277 185 T C 1.350 175.952 174.700 -0.163 0.000 0.975 185 T CA -0.225 61.791 62.100 -0.141 0.000 0.966 185 T CB 1.339 69.978 68.868 -0.381 0.000 1.054 185 T HN 0.580 nan 8.240 nan 0.000 0.533 186 A N 0.248 123.022 122.820 -0.076 0.000 1.902 186 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 186 A C 2.448 180.049 177.584 0.027 0.000 1.181 186 A CA 1.222 53.260 52.037 0.002 0.000 0.623 186 A CB -1.035 18.111 19.000 0.243 0.000 0.818 186 A HN 0.750 nan 8.150 nan 0.000 0.443 187 Q N -0.340 119.476 119.800 0.028 0.000 2.096 187 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 187 Q C 1.958 177.984 176.000 0.043 0.000 0.982 187 Q CA 1.747 57.596 55.803 0.077 0.000 0.850 187 Q CB -0.658 28.076 28.738 -0.007 0.000 0.901 187 Q HN 0.822 nan 8.270 nan 0.000 0.422 188 H N 0.322 119.391 119.070 -0.002 0.000 2.353 188 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 188 H C 1.811 177.036 175.328 -0.172 0.000 1.090 188 H CA 1.201 57.202 56.048 -0.079 0.000 1.327 188 H CB -0.282 29.425 29.762 -0.092 0.000 1.383 188 H HN 0.251 nan 8.280 nan 0.000 0.508 189 N N 0.387 118.967 118.700 -0.200 0.000 2.043 189 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 189 N C 1.982 177.284 175.510 -0.347 0.000 1.037 189 N CA 1.155 53.885 53.050 -0.533 0.000 0.851 189 N CB -0.783 36.905 38.487 -1.332 0.000 1.027 189 N HN 0.443 nan 8.380 nan 0.000 0.422 190 W N 1.402 122.700 121.300 -0.003 0.000 2.363 190 W HA -0.001 4.658 4.660 -0.001 0.000 0.296 190 W C 2.477 179.024 176.519 0.046 0.000 1.212 190 W CA 0.820 58.211 57.345 0.077 0.000 1.260 190 W CB -0.330 29.187 29.460 0.094 0.000 1.131 190 W HN 0.068 nan 8.180 nan 0.000 0.530 191 A N 0.458 123.398 122.820 0.200 0.000 1.902 191 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 191 A C 1.822 179.457 177.584 0.085 0.000 1.181 191 A CA 1.595 53.705 52.037 0.122 0.000 0.623 191 A CB -0.878 18.168 19.000 0.077 0.000 0.818 191 A HN 0.298 nan 8.150 nan 0.000 0.443 192 I N -0.355 120.217 120.570 0.004 0.000 2.226 192 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 192 I C 2.365 178.480 176.117 -0.002 0.000 1.100 192 I CA 1.077 62.346 61.300 -0.051 0.000 1.374 192 I CB -0.291 37.628 38.000 -0.136 0.000 1.057 192 I HN 0.285 nan 8.210 nan 0.000 0.413 193 L N -0.402 120.847 121.223 0.044 0.000 2.046 193 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 193 L C 2.750 179.676 176.870 0.093 0.000 1.077 193 L CA 1.409 56.302 54.840 0.089 0.000 0.747 193 L CB -1.011 41.157 42.059 0.181 0.000 0.896 193 L HN 0.392 nan 8.230 nan 0.000 0.432 194 H N 0.652 119.756 119.070 0.056 0.000 2.352 194 H HA -0.145 4.410 4.556 -0.000 0.000 0.299 194 H C 1.645 176.927 175.328 -0.078 0.000 1.097 194 H CA 1.544 57.587 56.048 -0.009 0.000 1.311 194 H CB 0.373 30.155 29.762 0.034 0.000 1.377 194 H HN 0.337 nan 8.280 nan 0.000 0.504 195 A N 1.010 123.829 122.820 -0.002 0.000 2.411 195 A HA 0.111 4.430 4.320 -0.000 0.000 0.251 195 A C 2.044 179.577 177.584 -0.084 0.000 1.317 195 A CA -0.138 51.861 52.037 -0.064 0.000 0.904 195 A CB -0.453 18.548 19.000 0.003 0.000 0.993 195 A HN 0.378 nan 8.150 nan 0.000 0.504 196 L N 0.722 121.884 121.223 -0.102 0.000 2.043 196 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 196 L C -0.868 175.977 176.870 -0.043 0.000 1.075 196 L CA 2.488 57.294 54.840 -0.058 0.000 0.752 196 L CB -0.908 41.135 42.059 -0.027 0.000 0.891 196 L HN 0.199 nan 8.230 nan 0.000 0.432 197 P HA -0.166 nan 4.420 nan 0.000 0.218 197 P C 1.308 178.596 177.300 -0.021 0.000 1.148 197 P CA 1.444 64.531 63.100 -0.022 0.000 0.822 197 P CB -0.055 31.629 31.700 -0.026 0.000 0.784 198 E N -0.710 119.466 120.200 -0.040 0.000 2.110 198 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 198 E C 1.997 178.579 176.600 -0.029 0.000 0.988 198 E CA 0.713 57.094 56.400 -0.031 0.000 0.804 198 E CB -0.494 29.184 29.700 -0.037 0.000 0.745 198 E HN 0.262 nan 8.360 nan 0.000 0.458 199 L N 0.492 121.695 121.223 -0.033 0.000 2.095 199 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 199 L C 2.387 179.248 176.870 -0.015 0.000 1.080 199 L CA 0.552 55.372 54.840 -0.033 0.000 0.759 199 L CB -0.053 41.982 42.059 -0.040 0.000 0.914 199 L HN 0.050 nan 8.230 nan 0.000 0.439 200 V N 0.274 120.189 119.914 0.002 0.000 2.392 200 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 200 V C 2.651 178.752 176.094 0.012 0.000 1.059 200 V CA 1.693 64.006 62.300 0.022 0.000 1.051 200 V CB -0.887 30.963 31.823 0.045 0.000 0.658 200 V HN 0.523 nan 8.190 nan 0.000 0.455 201 A N 0.611 123.433 122.820 0.004 0.000 2.178 201 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 201 A C 2.345 179.925 177.584 -0.007 0.000 1.157 201 A CA 1.910 53.947 52.037 0.000 0.000 0.689 201 A CB -0.850 18.148 19.000 -0.003 0.000 0.787 201 A HN 0.683 nan 8.150 nan 0.000 0.465 202 T N -3.969 110.577 114.554 -0.014 0.000 3.051 202 T HA 0.270 4.620 4.350 -0.000 0.000 0.269 202 T C 1.620 176.309 174.700 -0.019 0.000 1.127 202 T CA 1.189 63.277 62.100 -0.021 0.000 1.107 202 T CB -0.424 68.425 68.868 -0.032 0.000 0.898 202 T HN 1.647 nan 8.240 nan 0.000 0.517 203 G N 1.048 109.841 108.800 -0.011 0.000 2.179 203 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 203 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 203 G C -0.018 174.868 174.900 -0.022 0.000 0.977 203 G CA 0.193 45.287 45.100 -0.009 0.000 0.641 203 G HN 0.659 nan 8.290 nan 0.000 0.533 204 I N 2.099 122.647 120.570 -0.037 0.000 2.359 204 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 204 I C -1.926 174.147 176.117 -0.075 0.000 0.987 204 I CA -2.656 58.602 61.300 -0.070 0.000 1.225 204 I CB 1.674 39.622 38.000 -0.086 0.000 1.366 204 I HN -0.190 nan 8.210 nan 0.000 0.466 205 P HA 0.014 nan 4.420 nan 0.000 0.264 205 P C -0.846 176.411 177.300 -0.072 0.000 1.183 205 P CA 0.038 63.066 63.100 -0.121 0.000 0.763 205 P CB 0.349 31.742 31.700 -0.511 0.000 0.807 206 V N 4.609 124.587 119.914 0.107 0.000 2.459 206 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 206 V C 0.089 176.341 176.094 0.263 0.000 1.029 206 V CA -0.666 61.702 62.300 0.114 0.000 0.874 206 V CB 1.532 33.401 31.823 0.076 0.000 0.985 206 V HN 0.358 nan 8.190 nan 0.000 0.438 207 L N 6.224 127.579 121.223 0.221 0.000 2.307 207 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 207 L C -0.558 176.400 176.870 0.145 0.000 1.023 207 L CA 0.027 55.041 54.840 0.289 0.000 0.810 207 L CB 1.865 44.124 42.059 0.333 0.000 1.231 207 L HN 0.429 nan 8.230 nan 0.000 0.423 208 V N 4.277 124.263 119.914 0.121 0.000 2.398 208 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 208 V C 0.585 176.727 176.094 0.079 0.000 1.026 208 V CA -0.172 62.176 62.300 0.080 0.000 0.868 208 V CB 1.309 33.176 31.823 0.073 0.000 0.982 208 V HN 0.928 nan 8.190 nan 0.000 0.443 209 G N 2.756 111.602 108.800 0.076 0.000 4.106 209 G HA2 0.534 4.494 3.960 -0.000 0.000 0.344 209 G HA3 0.534 4.494 3.960 -0.000 0.000 0.344 209 G C 0.451 175.418 174.900 0.111 0.000 1.477 209 G CA 0.462 45.618 45.100 0.092 0.000 1.068 209 G HN 0.917 nan 8.290 nan 0.000 0.488 210 A N 1.163 124.063 122.820 0.134 0.000 2.169 210 A HA 0.449 4.769 4.320 -0.000 0.000 0.210 210 A C 1.640 179.359 177.584 0.225 0.000 1.168 210 A CA 0.384 52.559 52.037 0.231 0.000 0.813 210 A CB -0.052 19.112 19.000 0.274 0.000 0.861 210 A HN 0.813 nan 8.150 nan 0.000 0.481 211 S N 0.861 116.668 115.700 0.179 0.000 3.480 211 S HA -0.077 4.393 4.470 -0.000 0.000 0.411 211 S C 0.924 175.669 174.600 0.242 0.000 1.164 211 S CA 0.775 59.111 58.200 0.226 0.000 1.084 211 S CB -0.624 62.742 63.200 0.278 0.000 0.759 211 S HN 0.565 nan 8.310 nan 0.000 0.515 212 R N 0.988 121.549 120.500 0.100 0.000 4.000 212 R HA -0.188 4.152 4.340 -0.000 0.000 0.348 212 R C 0.109 176.409 176.300 0.000 0.000 1.204 212 R CA 1.476 57.569 56.100 -0.010 0.000 0.987 212 R CB -1.738 28.467 30.300 -0.159 0.000 1.446 212 R HN 0.634 nan 8.270 nan 0.000 0.555 213 K N 0.909 121.355 120.400 0.077 0.000 2.230 213 K HA 0.086 4.405 4.320 -0.000 0.000 0.253 213 K C 1.362 178.015 176.600 0.087 0.000 1.008 213 K CA -0.534 55.818 56.287 0.109 0.000 0.910 213 K CB 0.318 32.944 32.500 0.210 0.000 0.994 213 K HN 0.057 nan 8.250 nan 0.000 0.495 214 R N 1.671 122.215 120.500 0.074 0.000 2.113 214 R HA -0.218 4.122 4.340 -0.000 0.000 0.244 214 R C 2.211 178.578 176.300 0.111 0.000 1.142 214 R CA 2.343 58.478 56.100 0.058 0.000 0.953 214 R CB -0.525 29.789 30.300 0.023 0.000 0.860 214 R HN 0.770 nan 8.270 nan 0.000 0.438 215 F N -0.223 119.683 119.950 -0.073 0.000 2.192 215 F HA -0.191 4.336 4.527 0.000 0.000 0.301 215 F C 1.758 177.587 175.800 0.049 0.000 1.079 215 F CA 1.019 58.992 58.000 -0.045 0.000 1.303 215 F CB -0.506 38.387 39.000 -0.179 0.000 1.024 215 F HN -0.048 nan 8.300 nan 0.000 0.494 216 L N 0.903 121.872 121.223 -0.424 0.000 2.179 216 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 216 L C 2.934 179.734 176.870 -0.117 0.000 1.096 216 L CA 0.890 55.513 54.840 -0.362 0.000 0.779 216 L CB -1.322 40.499 42.059 -0.396 0.000 0.922 216 L HN 0.400 nan 8.230 nan 0.000 0.443 217 G N -0.029 108.732 108.800 -0.065 0.000 2.422 217 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 217 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 217 G C 1.757 176.655 174.900 -0.002 0.000 1.146 217 G CA 0.878 45.962 45.100 -0.026 0.000 0.769 217 G HN 0.447 nan 8.290 nan 0.000 0.547 218 A N 0.397 123.231 122.820 0.023 0.000 1.872 218 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 218 A C 2.329 179.944 177.584 0.052 0.000 1.187 218 A CA 1.485 53.551 52.037 0.049 0.000 0.614 218 A CB -0.479 18.573 19.000 0.087 0.000 0.826 218 A HN 0.431 nan 8.150 nan 0.000 0.442 219 L N -0.184 121.082 121.223 0.071 0.000 2.043 219 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 219 L C 1.557 178.433 176.870 0.009 0.000 1.075 219 L CA 1.833 56.712 54.840 0.065 0.000 0.752 219 L CB -0.293 41.834 42.059 0.114 0.000 0.891 219 L HN 0.376 nan 8.230 nan 0.000 0.432 220 L N 0.032 121.253 121.223 -0.003 0.000 2.728 220 L HA 0.350 4.690 4.340 -0.000 0.000 0.235 220 L C 0.948 177.812 176.870 -0.010 0.000 1.197 220 L CA -0.304 54.528 54.840 -0.014 0.000 0.992 220 L CB -0.854 41.191 42.059 -0.022 0.000 1.263 220 L HN 0.217 nan 8.230 nan 0.000 0.484 221 A N 0.487 123.305 122.820 -0.003 0.000 2.520 221 A HA 0.417 4.737 4.320 -0.000 0.000 0.235 221 A C 1.038 178.618 177.584 -0.006 0.000 1.065 221 A CA 0.414 52.450 52.037 -0.002 0.000 0.764 221 A CB 0.038 19.040 19.000 0.004 0.000 1.002 221 A HN 0.346 nan 8.150 nan 0.000 0.502 222 G N 1.162 109.958 108.800 -0.006 0.000 2.684 222 G HA2 0.382 4.342 3.960 -0.000 0.000 0.255 222 G HA3 0.382 4.342 3.960 -0.000 0.000 0.255 222 G C -1.044 173.852 174.900 -0.006 0.000 1.219 222 G CA -0.281 44.815 45.100 -0.007 0.000 0.901 222 G HN 0.520 nan 8.290 nan 0.000 0.548 223 P HA -0.157 nan 4.420 nan 0.000 0.215 223 P C 1.263 178.560 177.300 -0.005 0.000 1.157 223 P CA 1.816 64.912 63.100 -0.006 0.000 0.874 223 P CB -0.029 31.668 31.700 -0.006 0.000 0.790 224 D N -0.657 119.740 120.400 -0.004 0.000 2.106 224 D HA -0.098 4.542 4.640 -0.000 0.000 0.191 224 D C 1.696 177.995 176.300 -0.002 0.000 0.997 224 D CA 2.115 56.113 54.000 -0.003 0.000 0.834 224 D CB -1.257 39.541 40.800 -0.003 0.000 0.956 224 D HN 0.387 nan 8.370 nan 0.000 0.448 225 G N -1.533 107.266 108.800 -0.001 0.000 2.321 225 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.174 225 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.174 225 G C -0.165 174.736 174.900 0.003 0.000 1.008 225 G CA -0.013 45.088 45.100 0.001 0.000 0.739 225 G HN 0.376 nan 8.290 nan 0.000 0.502 226 V N 3.404 123.318 119.914 -0.000 0.000 2.488 226 V HA 0.408 4.528 4.120 -0.000 0.000 0.277 226 V C 1.375 177.468 176.094 -0.002 0.000 1.046 226 V CA -0.140 62.160 62.300 -0.000 0.000 0.986 226 V CB 1.243 33.064 31.823 -0.003 0.000 0.989 226 V HN 0.395 nan 8.190 nan 0.000 0.475 227 M N 3.791 123.391 119.600 0.001 0.000 2.252 227 M HA 0.122 4.602 4.480 -0.000 0.000 0.329 227 M C 0.545 176.839 176.300 -0.009 0.000 1.101 227 M CA -0.001 55.298 55.300 -0.001 0.000 1.117 227 M CB 0.061 32.663 32.600 0.003 0.000 1.563 227 M HN 0.563 nan 8.290 nan 0.000 0.445 228 R N 3.691 124.183 120.500 -0.013 0.000 2.537 228 R HA 0.199 4.538 4.340 -0.000 0.000 0.280 228 R C -2.521 173.764 176.300 -0.025 0.000 1.058 228 R CA -0.800 55.288 56.100 -0.020 0.000 1.057 228 R CB 0.066 30.352 30.300 -0.024 0.000 0.973 228 R HN 0.212 nan 8.270 nan 0.000 0.438 229 P HA 0.018 nan 4.420 nan 0.000 0.270 229 P C 0.268 177.541 177.300 -0.044 0.000 1.223 229 P CA 0.001 63.081 63.100 -0.035 0.000 0.785 229 P CB 0.606 32.285 31.700 -0.035 0.000 0.923 230 T N -2.502 112.018 114.554 -0.057 0.000 2.653 230 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 230 T C 1.387 176.040 174.700 -0.079 0.000 1.035 230 T CA 1.696 63.748 62.100 -0.081 0.000 1.154 230 T CB -1.063 67.738 68.868 -0.111 0.000 0.862 230 T HN 0.345 nan 8.240 nan 0.000 0.441 231 D N 1.606 121.967 120.400 -0.065 0.000 2.263 231 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 231 D C 2.039 178.322 176.300 -0.028 0.000 0.971 231 D CA 1.171 55.144 54.000 -0.044 0.000 0.867 231 D CB -0.457 40.322 40.800 -0.036 0.000 0.929 231 D HN 0.655 nan 8.370 nan 0.000 0.492 232 G N -0.090 108.692 108.800 -0.030 0.000 3.141 232 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 232 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 232 G C 1.343 176.229 174.900 -0.024 0.000 1.170 232 G CA -0.300 44.787 45.100 -0.022 0.000 0.769 232 G HN 0.166 nan 8.290 nan 0.000 0.546 233 R N 0.249 120.730 120.500 -0.031 0.000 2.393 233 R HA 0.154 4.494 4.340 -0.000 0.000 0.244 233 R C 0.796 177.087 176.300 -0.014 0.000 0.920 233 R CA -0.119 55.960 56.100 -0.035 0.000 1.076 233 R CB 0.340 30.607 30.300 -0.056 0.000 1.119 233 R HN 0.119 nan 8.270 nan 0.000 0.524 234 D N 0.466 120.867 120.400 0.001 0.000 2.149 234 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 234 D C 1.451 177.764 176.300 0.021 0.000 0.972 234 D CA 1.427 55.441 54.000 0.024 0.000 0.835 234 D CB 0.027 40.848 40.800 0.036 0.000 0.966 234 D HN 0.075 nan 8.370 nan 0.000 0.476 235 T N 1.169 115.729 114.554 0.011 0.000 2.708 235 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 235 T C 2.110 176.818 174.700 0.013 0.000 1.037 235 T CA 1.614 63.721 62.100 0.012 0.000 1.146 235 T CB -0.334 68.538 68.868 0.007 0.000 0.865 235 T HN 0.188 nan 8.240 nan 0.000 0.435 236 A N 1.425 124.249 122.820 0.006 0.000 1.908 236 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 236 A C 2.571 180.170 177.584 0.024 0.000 1.181 236 A CA 2.233 54.277 52.037 0.011 0.000 0.627 236 A CB -1.380 17.612 19.000 -0.014 0.000 0.818 236 A HN 0.489 nan 8.150 nan 0.000 0.445 237 T N 0.270 114.833 114.554 0.016 0.000 2.708 237 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 237 T C 2.223 176.951 174.700 0.047 0.000 1.037 237 T CA 1.692 63.815 62.100 0.039 0.000 1.146 237 T CB -0.489 68.414 68.868 0.060 0.000 0.865 237 T HN 0.626 nan 8.240 nan 0.000 0.435 238 A N 0.863 123.706 122.820 0.037 0.000 1.933 238 A HA -0.054 4.265 4.320 -0.000 0.000 0.218 238 A C 2.574 180.174 177.584 0.026 0.000 1.175 238 A CA 1.343 53.398 52.037 0.029 0.000 0.628 238 A CB -0.965 18.049 19.000 0.023 0.000 0.814 238 A HN 0.369 nan 8.150 nan 0.000 0.444 239 V N -0.078 119.854 119.914 0.030 0.000 2.427 239 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 239 V C 2.362 178.491 176.094 0.058 0.000 1.051 239 V CA 1.854 64.172 62.300 0.030 0.000 1.048 239 V CB -0.593 31.248 31.823 0.029 0.000 0.666 239 V HN 0.572 nan 8.190 nan 0.000 0.456 240 I N -0.167 120.455 120.570 0.086 0.000 2.361 240 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 240 I C 2.524 178.691 176.117 0.084 0.000 1.133 240 I CA 1.315 62.688 61.300 0.120 0.000 1.413 240 I CB -0.241 37.843 38.000 0.140 0.000 1.073 240 I HN 0.254 nan 8.210 nan 0.000 0.424 241 S N 0.671 116.404 115.700 0.054 0.000 2.356 241 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 241 S C 2.272 176.879 174.600 0.011 0.000 1.032 241 S CA 1.360 59.577 58.200 0.029 0.000 1.005 241 S CB -0.365 62.843 63.200 0.013 0.000 0.867 241 S HN 0.556 nan 8.310 nan 0.000 0.449 242 A N 1.307 124.128 122.820 0.001 0.000 1.902 242 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 242 A C 2.029 179.593 177.584 -0.034 0.000 1.181 242 A CA 1.242 53.260 52.037 -0.032 0.000 0.623 242 A CB -0.669 18.299 19.000 -0.055 0.000 0.818 242 A HN 0.372 nan 8.150 nan 0.000 0.443 243 L N -0.491 120.743 121.223 0.018 0.000 2.093 243 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 243 L C 2.929 179.878 176.870 0.131 0.000 1.085 243 L CA 1.721 56.608 54.840 0.079 0.000 0.755 243 L CB -1.138 41.017 42.059 0.160 0.000 0.904 243 L HN 0.411 nan 8.230 nan 0.000 0.435 244 A N -0.823 122.058 122.820 0.101 0.000 1.902 244 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 244 A C 2.497 180.112 177.584 0.051 0.000 1.181 244 A CA 1.663 53.760 52.037 0.101 0.000 0.623 244 A CB -0.807 18.238 19.000 0.075 0.000 0.818 244 A HN 0.387 nan 8.150 nan 0.000 0.443 245 A N -0.206 122.612 122.820 -0.003 0.000 1.877 245 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 245 A C 2.142 179.677 177.584 -0.081 0.000 1.186 245 A CA 1.505 53.519 52.037 -0.039 0.000 0.620 245 A CB -0.641 18.328 19.000 -0.052 0.000 0.822 245 A HN 0.471 nan 8.150 nan 0.000 0.443 246 L N -1.142 119.986 121.223 -0.158 0.000 2.191 246 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 246 L C 1.564 178.145 176.870 -0.481 0.000 1.103 246 L CA 0.921 55.560 54.840 -0.335 0.000 0.769 246 L CB -0.426 41.338 42.059 -0.492 0.000 0.908 246 L HN 0.496 nan 8.230 nan 0.000 0.438 247 H N -0.803 118.257 119.070 -0.016 0.000 2.505 247 H HA 0.222 4.778 4.556 -0.000 0.000 0.289 247 H C 1.413 176.743 175.328 0.002 0.000 1.052 247 H CA 0.732 56.773 56.048 -0.012 0.000 1.156 247 H CB 0.628 30.380 29.762 -0.017 0.000 1.507 247 H HN 0.368 nan 8.280 nan 0.000 0.548 248 G N 0.840 109.676 108.800 0.059 0.000 2.157 248 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.248 248 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.248 248 G C 0.649 175.603 174.900 0.089 0.000 0.979 248 G CA 0.135 45.275 45.100 0.065 0.000 0.650 248 G HN 0.672 nan 8.290 nan 0.000 0.529 249 A N -0.759 122.117 122.820 0.092 0.000 2.520 249 A HA 0.427 4.747 4.320 -0.000 0.000 0.235 249 A C 0.918 178.585 177.584 0.138 0.000 1.065 249 A CA 1.217 53.324 52.037 0.118 0.000 0.764 249 A CB 0.189 19.247 19.000 0.096 0.000 1.002 249 A HN 1.366 nan 8.150 nan 0.000 0.502 250 W N 2.438 123.744 121.300 0.010 0.000 2.443 250 W HA 0.346 5.006 4.660 0.000 0.000 0.296 250 W C 0.692 177.217 176.519 0.009 0.000 1.202 250 W CA 1.472 58.822 57.345 0.008 0.000 1.312 250 W CB -0.004 29.460 29.460 0.006 0.000 1.120 250 W HN 0.898 nan 8.180 nan 0.000 0.536 251 G N -0.466 108.299 108.800 -0.060 0.000 2.608 251 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 251 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 251 G C -1.833 173.029 174.900 -0.062 0.000 1.425 251 G CA -0.276 44.612 45.100 -0.353 0.000 0.787 251 G HN 0.536 nan 8.290 nan 0.000 0.484 252 V N -2.328 117.529 119.914 -0.095 0.000 2.841 252 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 252 V C -0.520 175.566 176.094 -0.012 0.000 1.090 252 V CA -1.252 61.041 62.300 -0.013 0.000 0.930 252 V CB 1.870 33.686 31.823 -0.011 0.000 1.014 252 V HN 0.961 nan 8.190 nan 0.000 0.425 253 R N 3.042 123.555 120.500 0.022 0.000 2.265 253 R HA 0.814 5.154 4.340 -0.000 0.000 0.328 253 R C -0.933 175.351 176.300 -0.027 0.000 0.969 253 R CA -0.278 55.824 56.100 0.004 0.000 0.832 253 R CB 1.616 31.937 30.300 0.035 0.000 1.139 253 R HN 1.247 nan 8.270 nan 0.000 0.457 254 V N 1.142 121.017 119.914 -0.064 0.000 3.078 254 V HA 0.431 4.551 4.120 -0.000 0.000 0.311 254 V C -0.220 175.794 176.094 -0.134 0.000 1.138 254 V CA -0.685 61.579 62.300 -0.059 0.000 1.007 254 V CB 2.049 33.884 31.823 0.021 0.000 1.045 254 V HN 0.883 nan 8.190 nan 0.000 0.432 255 H N 0.130 119.249 119.070 0.082 0.000 2.370 255 H HA 0.241 4.797 4.556 -0.000 0.000 0.304 255 H C 0.578 175.978 175.328 0.119 0.000 1.055 255 H CA 1.537 57.654 56.048 0.115 0.000 1.373 255 H CB 0.266 30.089 29.762 0.101 0.000 1.423 255 H HN 0.782 nan 8.280 nan 0.000 0.533 256 D N 0.858 121.386 120.400 0.213 0.000 2.456 256 D HA 0.055 4.694 4.640 -0.000 0.000 0.219 256 D C 1.077 177.424 176.300 0.079 0.000 1.126 256 D CA -0.095 53.987 54.000 0.137 0.000 0.890 256 D CB 0.784 41.649 40.800 0.109 0.000 1.025 256 D HN -0.036 nan 8.370 nan 0.000 0.511 257 V N 4.787 124.733 119.914 0.054 0.000 2.261 257 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 257 V C 2.638 178.739 176.094 0.010 0.000 1.047 257 V CA 1.776 64.084 62.300 0.013 0.000 1.015 257 V CB -0.496 31.316 31.823 -0.018 0.000 0.642 257 V HN 0.559 nan 8.190 nan 0.000 0.446 258 R N 0.067 120.577 120.500 0.016 0.000 2.096 258 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 258 R C 2.319 178.629 176.300 0.016 0.000 1.139 258 R CA 1.970 58.078 56.100 0.013 0.000 0.952 258 R CB -0.571 29.741 30.300 0.020 0.000 0.854 258 R HN 0.509 nan 8.270 nan 0.000 0.436 259 A N -0.199 122.637 122.820 0.027 0.000 1.883 259 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 259 A C 2.240 179.836 177.584 0.019 0.000 1.186 259 A CA 2.138 54.191 52.037 0.026 0.000 0.624 259 A CB -0.694 18.326 19.000 0.034 0.000 0.822 259 A HN 0.442 nan 8.150 nan 0.000 0.444 260 S N -0.773 114.938 115.700 0.018 0.000 2.406 260 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 260 S C 1.851 176.448 174.600 -0.006 0.000 1.020 260 S CA 1.190 59.395 58.200 0.007 0.000 0.965 260 S CB -0.296 62.908 63.200 0.007 0.000 0.798 260 S HN 0.331 nan 8.310 nan 0.000 0.488 261 V N 2.217 122.125 119.914 -0.009 0.000 2.358 261 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 261 V C 2.015 178.105 176.094 -0.007 0.000 1.047 261 V CA 1.691 63.982 62.300 -0.016 0.000 1.035 261 V CB -0.693 31.119 31.823 -0.018 0.000 0.658 261 V HN 0.345 nan 8.190 nan 0.000 0.452 262 D N 0.671 121.073 120.400 0.002 0.000 2.104 262 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 262 D C 2.244 178.550 176.300 0.010 0.000 0.994 262 D CA 1.777 55.782 54.000 0.009 0.000 0.830 262 D CB -0.447 40.361 40.800 0.013 0.000 0.959 262 D HN 0.424 nan 8.370 nan 0.000 0.452 263 A N 0.526 123.349 122.820 0.005 0.000 1.908 263 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 263 A C 2.390 179.970 177.584 -0.008 0.000 1.181 263 A CA 1.155 53.193 52.037 -0.000 0.000 0.627 263 A CB -0.772 18.226 19.000 -0.002 0.000 0.818 263 A HN 0.243 nan 8.150 nan 0.000 0.445 264 I N -0.622 119.940 120.570 -0.012 0.000 2.252 264 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 264 I C 2.433 178.546 176.117 -0.007 0.000 1.102 264 I CA 1.585 62.873 61.300 -0.020 0.000 1.385 264 I CB -0.323 37.657 38.000 -0.033 0.000 1.064 264 I HN 0.290 nan 8.210 nan 0.000 0.414 265 K N 0.456 120.857 120.400 0.001 0.000 2.063 265 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 265 K C 2.101 178.723 176.600 0.035 0.000 1.048 265 K CA 1.263 57.558 56.287 0.014 0.000 0.928 265 K CB -0.275 32.233 32.500 0.013 0.000 0.713 265 K HN 0.150 nan 8.250 nan 0.000 0.442 266 V N 1.076 121.014 119.914 0.041 0.000 2.261 266 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 266 V C 2.302 178.456 176.094 0.100 0.000 1.047 266 V CA 1.569 63.917 62.300 0.080 0.000 1.015 266 V CB -0.358 31.509 31.823 0.073 0.000 0.642 266 V HN 0.090 nan 8.190 nan 0.000 0.446 267 V N 0.270 120.201 119.914 0.029 0.000 2.287 267 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 267 V C 2.494 178.620 176.094 0.053 0.000 1.053 267 V CA 2.527 64.824 62.300 -0.005 0.000 1.027 267 V CB -0.653 31.134 31.823 -0.061 0.000 0.646 267 V HN 0.772 nan 8.190 nan 0.000 0.447 268 E N 0.393 120.618 120.200 0.041 0.000 2.106 268 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 268 E C 2.155 178.801 176.600 0.077 0.000 0.984 268 E CA 1.342 57.769 56.400 0.045 0.000 0.806 268 E CB -0.265 29.448 29.700 0.021 0.000 0.750 268 E HN 0.546 nan 8.360 nan 0.000 0.458 269 A N 1.463 124.338 122.820 0.092 0.000 1.898 269 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 269 A C 2.019 179.692 177.584 0.149 0.000 1.181 269 A CA 1.207 53.300 52.037 0.093 0.000 0.620 269 A CB -1.145 17.902 19.000 0.078 0.000 0.819 269 A HN 0.715 nan 8.150 nan 0.000 0.442 270 W N 0.409 121.701 121.300 -0.013 0.000 2.378 270 W HA -0.129 4.530 4.660 -0.001 0.000 0.313 270 W C 1.818 178.328 176.519 -0.015 0.000 1.197 270 W CA 1.913 59.251 57.345 -0.013 0.000 1.304 270 W CB -0.494 28.958 29.460 -0.013 0.000 1.148 270 W HN 0.260 nan 8.180 nan 0.000 0.494 271 M N 0.542 120.366 119.600 0.373 0.000 2.358 271 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 271 M C 2.069 178.444 176.300 0.126 0.000 1.064 271 M CA 1.602 57.040 55.300 0.230 0.000 1.093 271 M CB -2.066 30.594 32.600 0.100 0.000 1.401 271 M HN 0.148 nan 8.290 nan 0.000 0.440 272 G N -0.569 108.288 108.800 0.096 0.000 3.088 272 G HA2 0.300 4.260 3.960 -0.000 0.000 0.217 272 G HA3 0.300 4.260 3.960 -0.000 0.000 0.217 272 G C 0.759 175.677 174.900 0.030 0.000 1.159 272 G CA 0.252 45.383 45.100 0.051 0.000 0.760 272 G HN 0.492 nan 8.290 nan 0.000 0.550 273 A N 1.423 124.257 122.820 0.023 0.000 3.004 273 A HA 0.493 4.813 4.320 -0.000 0.000 0.252 273 A C 0.599 178.167 177.584 -0.026 0.000 1.802 273 A CA -0.212 51.812 52.037 -0.021 0.000 1.424 273 A CB -0.720 18.238 19.000 -0.069 0.000 1.005 273 A HN 0.437 nan 8.150 nan 0.000 0.631 274 E N 0.000 120.195 120.200 -0.009 0.000 2.725 274 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 274 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 274 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440