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 2ixl_1_D DATA FIRST_RESID 2 DATA SEQUENCE TENFFGKTLA ARPVEAIPGM LEFDIPVHGD NRGWFKENFQ KEKMLPLGFP DATA SEQUENCE ESFFAEGKLQ NNVSFSRKNV LRGLHAEPWD KYISVADGGK VLGTWVDLRE DATA SEQUENCE GETFGNTYQT VIDASKSIFV PRGVANGFQV LSDFVAYSYL VNDYWALELK DATA SEQUENCE PKYAFVNYAD PSLDIKWENL EEAEVSEADE NHPFLKDVKP LRKEDL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 E N 0.794 120.994 120.200 -0.000 0.000 2.307 3 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 3 E C 0.583 177.186 176.600 0.005 0.000 0.975 3 E CA 0.291 56.693 56.400 0.003 0.000 0.878 3 E CB -0.133 29.573 29.700 0.009 0.000 0.845 3 E HN 0.782 nan 8.360 nan 0.000 0.488 4 N N 0.456 119.162 118.700 0.009 0.000 2.412 4 N HA -0.076 4.664 4.740 -0.000 0.000 0.254 4 N C 0.521 176.020 175.510 -0.019 0.000 1.232 4 N CA -0.103 52.961 53.050 0.024 0.000 0.880 4 N CB 0.511 39.026 38.487 0.048 0.000 1.076 4 N HN -0.133 nan 8.380 nan 0.000 0.458 5 F N 1.601 121.423 119.950 -0.212 0.000 2.163 5 F HA 0.245 4.771 4.527 -0.000 0.000 0.297 5 F C 0.059 175.560 175.800 -0.498 0.000 1.094 5 F CA 0.645 58.382 58.000 -0.439 0.000 1.290 5 F CB 0.143 38.740 39.000 -0.673 0.000 1.017 5 F HN 0.414 nan 8.300 nan 0.000 0.483 6 F N -0.009 119.925 119.950 -0.026 0.000 2.404 6 F HA 0.469 4.995 4.527 -0.001 0.000 0.339 6 F C 1.170 176.914 175.800 -0.094 0.000 1.105 6 F CA -0.045 57.890 58.000 -0.110 0.000 1.087 6 F CB 1.389 40.426 39.000 0.061 0.000 1.143 6 F HN 0.100 nan 8.300 nan 0.000 0.491 7 G N 1.775 110.606 108.800 0.052 0.000 2.136 7 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 7 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 7 G C 0.018 174.926 174.900 0.014 0.000 0.989 7 G CA -0.599 44.539 45.100 0.063 0.000 0.682 7 G HN 0.543 nan 8.290 nan 0.000 0.522 8 K N 0.601 120.962 120.400 -0.065 0.000 2.258 8 K HA 0.389 4.709 4.320 -0.000 0.000 0.264 8 K C 0.525 177.111 176.600 -0.023 0.000 1.007 8 K CA 0.218 56.476 56.287 -0.048 0.000 0.941 8 K CB 0.433 32.881 32.500 -0.087 0.000 0.966 8 K HN 0.128 nan 8.250 nan 0.000 0.480 9 T N 2.561 117.115 114.554 -0.000 0.000 2.832 9 T HA 0.086 4.436 4.350 -0.000 0.000 0.296 9 T C -0.068 174.638 174.700 0.010 0.000 0.968 9 T CA -0.615 61.493 62.100 0.013 0.000 1.107 9 T CB 0.424 69.301 68.868 0.016 0.000 0.916 9 T HN 0.272 nan 8.240 nan 0.000 0.517 10 L N 3.959 125.192 121.223 0.016 0.000 2.584 10 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 10 L C 0.051 176.959 176.870 0.063 0.000 1.195 10 L CA 0.595 55.456 54.840 0.035 0.000 0.920 10 L CB -0.958 41.109 42.059 0.013 0.000 1.173 10 L HN 0.831 nan 8.230 nan 0.000 0.489 11 A N 4.245 127.127 122.820 0.103 0.000 2.606 11 A HA 0.955 5.274 4.320 -0.000 0.000 0.293 11 A C -1.400 176.222 177.584 0.063 0.000 1.082 11 A CA -0.179 51.902 52.037 0.073 0.000 0.685 11 A CB 1.273 20.283 19.000 0.018 0.000 1.284 11 A HN 1.197 nan 8.150 nan 0.000 0.408 12 A N 0.782 123.559 122.820 -0.071 0.000 2.435 12 A HA 0.947 5.266 4.320 -0.000 0.000 0.304 12 A C -0.408 177.022 177.584 -0.257 0.000 1.064 12 A CA -0.623 51.203 52.037 -0.351 0.000 0.727 12 A CB 1.232 19.927 19.000 -0.508 0.000 1.284 12 A HN 1.473 nan 8.150 nan 0.000 0.415 13 R N 1.477 121.792 120.500 -0.308 0.000 2.651 13 R HA 0.676 5.016 4.340 -0.000 0.000 0.278 13 R C -3.249 172.904 176.300 -0.245 0.000 1.010 13 R CA -1.689 54.282 56.100 -0.215 0.000 0.896 13 R CB 2.033 32.244 30.300 -0.150 0.000 1.211 13 R HN 0.466 nan 8.270 nan 0.000 0.456 14 P HA 0.086 nan 4.420 nan 0.000 0.274 14 P C -0.452 176.692 177.300 -0.261 0.000 1.246 14 P CA -0.510 62.464 63.100 -0.210 0.000 0.795 14 P CB 0.923 32.529 31.700 -0.157 0.000 1.006 15 V N 2.964 122.684 119.914 -0.324 0.000 2.328 15 V HA 0.070 4.189 4.120 -0.000 0.000 0.278 15 V C 1.642 177.546 176.094 -0.317 0.000 1.021 15 V CA -0.153 61.862 62.300 -0.475 0.000 0.838 15 V CB 0.759 32.153 31.823 -0.715 0.000 0.999 15 V HN 0.529 nan 8.190 nan 0.000 0.447 16 E N 3.907 123.956 120.200 -0.251 0.000 2.085 16 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 16 E C 2.080 178.607 176.600 -0.121 0.000 0.994 16 E CA 1.642 57.952 56.400 -0.149 0.000 0.801 16 E CB 0.030 29.667 29.700 -0.105 0.000 0.743 16 E HN 0.806 nan 8.360 nan 0.000 0.453 17 A N 0.363 123.106 122.820 -0.130 0.000 2.169 17 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 17 A C 1.195 178.735 177.584 -0.073 0.000 1.153 17 A CA 0.148 52.141 52.037 -0.073 0.000 0.756 17 A CB 0.125 19.107 19.000 -0.031 0.000 0.813 17 A HN 0.096 nan 8.150 nan 0.000 0.471 18 I N 0.905 121.402 120.570 -0.121 0.000 2.563 18 I HA 0.234 4.403 4.170 -0.000 0.000 0.276 18 I C -2.866 173.185 176.117 -0.110 0.000 1.074 18 I CA -2.095 59.143 61.300 -0.102 0.000 1.124 18 I CB 1.815 39.752 38.000 -0.105 0.000 1.225 18 I HN -0.081 nan 8.210 nan 0.000 0.482 19 P HA 0.066 nan 4.420 nan 0.000 0.264 19 P C 1.051 178.325 177.300 -0.043 0.000 1.183 19 P CA 0.939 64.006 63.100 -0.056 0.000 0.763 19 P CB 0.703 32.385 31.700 -0.030 0.000 0.807 20 G N 1.866 110.646 108.800 -0.033 0.000 2.241 20 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 20 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 20 G C 0.287 175.225 174.900 0.063 0.000 0.998 20 G CA -0.233 44.882 45.100 0.024 0.000 0.621 20 G HN 0.472 nan 8.290 nan 0.000 0.519 21 M N 0.724 120.294 119.600 -0.051 0.000 2.243 21 M HA 0.579 5.059 4.480 -0.000 0.000 0.341 21 M C 0.130 176.370 176.300 -0.101 0.000 1.130 21 M CA 0.533 55.771 55.300 -0.102 0.000 1.162 21 M CB 0.748 33.175 32.600 -0.289 0.000 1.497 21 M HN 0.177 nan 8.290 nan 0.000 0.456 22 L N 2.003 123.198 121.223 -0.047 0.000 2.408 22 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 22 L C -0.669 176.063 176.870 -0.230 0.000 0.986 22 L CA -0.602 54.119 54.840 -0.199 0.000 0.820 22 L CB 2.305 44.217 42.059 -0.245 0.000 1.303 22 L HN 0.620 nan 8.230 nan 0.000 0.411 23 E N 1.937 121.933 120.200 -0.340 0.000 2.151 23 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 23 E C -1.666 174.748 176.600 -0.309 0.000 0.936 23 E CA -0.553 55.731 56.400 -0.194 0.000 0.777 23 E CB 1.221 30.849 29.700 -0.121 0.000 1.108 23 E HN 0.284 nan 8.360 nan 0.000 0.401 24 F N 2.181 122.164 119.950 0.056 0.000 2.469 24 F HA 0.296 4.822 4.527 -0.000 0.000 0.332 24 F C 0.198 176.004 175.800 0.009 0.000 1.103 24 F CA -0.936 57.098 58.000 0.056 0.000 0.979 24 F CB 1.401 40.480 39.000 0.132 0.000 1.137 24 F HN 0.291 nan 8.300 nan 0.000 0.463 25 D N 3.495 123.987 120.400 0.152 0.000 2.277 25 D HA 0.301 4.940 4.640 -0.000 0.000 0.249 25 D C -0.271 176.056 176.300 0.045 0.000 1.134 25 D CA 0.110 54.142 54.000 0.053 0.000 0.863 25 D CB 1.239 42.045 40.800 0.010 0.000 1.143 25 D HN 0.122 nan 8.370 nan 0.000 0.458 26 I N 4.078 124.619 120.570 -0.049 0.000 2.378 26 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 26 I C -2.259 173.734 176.117 -0.207 0.000 0.992 26 I CA -2.716 58.523 61.300 -0.102 0.000 1.154 26 I CB 1.318 39.243 38.000 -0.125 0.000 1.315 26 I HN -0.072 nan 8.210 nan 0.000 0.448 27 P HA 0.168 nan 4.420 nan 0.000 0.271 27 P C -0.657 176.380 177.300 -0.438 0.000 1.233 27 P CA 0.016 62.950 63.100 -0.278 0.000 0.764 27 P CB 0.628 32.251 31.700 -0.128 0.000 0.825 28 V N 5.113 124.686 119.914 -0.568 0.000 2.540 28 V HA 0.327 4.446 4.120 -0.000 0.000 0.302 28 V C -0.224 175.695 176.094 -0.291 0.000 1.035 28 V CA -0.569 61.448 62.300 -0.472 0.000 0.873 28 V CB 1.566 32.910 31.823 -0.798 0.000 0.992 28 V HN 0.555 nan 8.190 nan 0.000 0.428 29 H N 2.906 122.153 119.070 0.296 0.000 2.539 29 H HA 0.627 5.183 4.556 -0.000 0.000 0.332 29 H C 0.259 175.741 175.328 0.257 0.000 1.031 29 H CA -0.235 55.964 56.048 0.251 0.000 1.206 29 H CB 2.245 32.132 29.762 0.207 0.000 1.446 29 H HN 0.843 nan 8.280 nan 0.000 0.496 30 G N 2.012 110.819 108.800 0.013 0.000 2.417 30 G HA2 0.502 4.461 3.960 -0.000 0.000 0.334 30 G HA3 0.502 4.461 3.960 -0.000 0.000 0.334 30 G C -0.646 174.203 174.900 -0.085 0.000 1.150 30 G CA -0.468 44.559 45.100 -0.122 0.000 0.923 30 G HN 0.669 nan 8.290 nan 0.000 0.485 31 D N -1.796 118.614 120.400 0.016 0.000 2.921 31 D HA 0.140 4.779 4.640 -0.000 0.000 0.329 31 D C 1.176 177.492 176.300 0.027 0.000 1.293 31 D CA -0.562 53.440 54.000 0.002 0.000 0.964 31 D CB 0.081 40.892 40.800 0.018 0.000 1.435 31 D HN 0.338 nan 8.370 nan 0.000 0.548 32 N N 0.467 119.179 118.700 0.020 0.000 2.205 32 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 32 N C 1.127 176.657 175.510 0.035 0.000 1.015 32 N CA 1.153 54.218 53.050 0.026 0.000 0.862 32 N CB -0.351 38.145 38.487 0.016 0.000 0.986 32 N HN 0.412 nan 8.380 nan 0.000 0.429 33 R N -0.127 120.394 120.500 0.035 0.000 2.240 33 R HA 0.240 4.580 4.340 -0.000 0.000 0.203 33 R C 1.129 177.446 176.300 0.027 0.000 1.011 33 R CA 0.538 56.655 56.100 0.028 0.000 1.007 33 R CB 0.201 30.515 30.300 0.022 0.000 0.911 33 R HN 0.467 nan 8.270 nan 0.000 0.468 34 G N 0.179 109.018 108.800 0.065 0.000 2.233 34 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.162 34 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.162 34 G C -1.733 173.310 174.900 0.238 0.000 1.327 34 G CA -0.381 44.750 45.100 0.052 0.000 1.187 34 G HN 0.227 nan 8.290 nan 0.000 0.479 35 W N -1.605 119.843 121.300 0.246 0.000 3.042 35 W HA 0.789 5.448 4.660 -0.001 0.000 0.342 35 W C -2.181 174.537 176.519 0.331 0.000 1.240 35 W CA -1.505 56.030 57.345 0.317 0.000 1.166 35 W CB 1.233 30.995 29.460 0.503 0.000 1.469 35 W HN 0.844 nan 8.180 nan 0.000 0.579 36 F N 2.760 123.099 119.950 0.648 0.000 2.578 36 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 36 F C -1.126 174.916 175.800 0.403 0.000 1.094 36 F CA -0.851 57.425 58.000 0.459 0.000 0.923 36 F CB 1.974 41.139 39.000 0.275 0.000 1.230 36 F HN 0.385 nan 8.300 nan 0.000 0.450 37 K N 3.236 123.345 120.400 -0.485 0.000 2.502 37 K HA 0.434 4.754 4.320 -0.000 0.000 0.257 37 K C -1.755 174.448 176.600 -0.662 0.000 0.938 37 K CA -0.928 55.117 56.287 -0.404 0.000 0.819 37 K CB 2.066 34.443 32.500 -0.205 0.000 1.333 37 K HN 0.612 nan 8.250 nan 0.000 0.434 38 E N 2.342 122.369 120.200 -0.288 0.000 2.029 38 E HA -0.023 4.327 4.350 -0.000 0.000 0.276 38 E C 0.051 176.583 176.600 -0.112 0.000 1.163 38 E CA -0.172 56.138 56.400 -0.150 0.000 0.909 38 E CB 0.590 30.273 29.700 -0.030 0.000 1.046 38 E HN 0.618 nan 8.360 nan 0.000 0.406 39 N N 3.445 122.107 118.700 -0.064 0.000 2.216 39 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 39 N C -0.284 175.320 175.510 0.156 0.000 1.017 39 N CA 0.772 53.848 53.050 0.044 0.000 0.861 39 N CB 0.287 38.827 38.487 0.088 0.000 0.986 39 N HN 0.304 nan 8.380 nan 0.000 0.428 40 F N 0.839 120.732 119.950 -0.094 0.000 2.574 40 F HA 0.390 4.917 4.527 -0.001 0.000 0.313 40 F C -1.332 174.319 175.800 -0.248 0.000 1.130 40 F CA -0.773 57.060 58.000 -0.278 0.000 0.936 40 F CB 1.688 40.476 39.000 -0.354 0.000 1.219 40 F HN -0.187 nan 8.300 nan 0.000 0.445 41 Q N 6.635 125.777 119.800 -1.096 0.000 2.337 41 Q HA 0.171 4.511 4.340 -0.000 0.000 0.260 41 Q C 0.185 175.587 176.000 -0.997 0.000 0.982 41 Q CA -0.286 55.077 55.803 -0.733 0.000 0.734 41 Q CB 2.156 30.666 28.738 -0.381 0.000 1.272 41 Q HN 1.041 nan 8.270 nan 0.000 0.461 42 K N 2.678 122.596 120.400 -0.803 0.000 2.032 42 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 42 K C 1.332 177.677 176.600 -0.424 0.000 1.048 42 K CA 2.001 57.916 56.287 -0.620 0.000 0.927 42 K CB 0.269 32.605 32.500 -0.274 0.000 0.712 42 K HN 0.601 nan 8.250 nan 0.000 0.441 43 E N 0.364 120.381 120.200 -0.306 0.000 2.110 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 43 E C 1.587 178.072 176.600 -0.192 0.000 0.988 43 E CA 1.379 57.656 56.400 -0.205 0.000 0.804 43 E CB 0.211 29.820 29.700 -0.151 0.000 0.745 43 E HN 0.255 nan 8.360 nan 0.000 0.458 44 K N -0.573 119.682 120.400 -0.242 0.000 2.228 44 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 44 K C 2.017 178.496 176.600 -0.201 0.000 1.051 44 K CA 0.725 56.895 56.287 -0.194 0.000 0.960 44 K CB 0.130 32.516 32.500 -0.190 0.000 0.743 44 K HN 0.197 nan 8.250 nan 0.000 0.458 45 M N 0.487 119.883 119.600 -0.340 0.000 2.287 45 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 45 M C 2.084 178.360 176.300 -0.040 0.000 1.079 45 M CA 1.168 56.295 55.300 -0.288 0.000 1.146 45 M CB -0.501 31.659 32.600 -0.733 0.000 1.374 45 M HN 0.120 nan 8.290 nan 0.000 0.435 46 L N 0.318 121.511 121.223 -0.051 0.000 2.013 46 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 46 L C -0.386 176.517 176.870 0.054 0.000 1.073 46 L CA 1.654 56.533 54.840 0.064 0.000 0.753 46 L CB -2.309 39.767 42.059 0.029 0.000 0.890 46 L HN 0.184 nan 8.230 nan 0.000 0.432 47 P HA -0.130 nan 4.420 nan 0.000 0.225 47 P C 1.517 178.837 177.300 0.033 0.000 1.148 47 P CA 1.220 64.328 63.100 0.014 0.000 0.779 47 P CB 0.050 31.745 31.700 -0.007 0.000 0.780 48 L N -2.573 118.690 121.223 0.067 0.000 2.591 48 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 48 L C 1.486 178.417 176.870 0.101 0.000 1.133 48 L CA 0.685 55.584 54.840 0.098 0.000 0.880 48 L CB -0.640 41.530 42.059 0.185 0.000 1.033 48 L HN 0.132 nan 8.230 nan 0.000 0.450 49 G N -0.315 108.545 108.800 0.100 0.000 2.184 49 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.206 49 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.206 49 G C 0.143 175.067 174.900 0.040 0.000 0.995 49 G CA -0.614 44.513 45.100 0.046 0.000 0.651 49 G HN 0.166 nan 8.290 nan 0.000 0.511 50 F N 4.457 124.415 119.950 0.013 0.000 2.571 50 F HA 0.438 4.965 4.527 -0.000 0.000 0.384 50 F C -1.111 174.609 175.800 -0.133 0.000 1.058 50 F CA -1.244 56.688 58.000 -0.113 0.000 1.200 50 F CB 0.674 39.637 39.000 -0.062 0.000 1.077 50 F HN 0.016 nan 8.300 nan 0.000 0.558 51 P HA 0.011 nan 4.420 nan 0.000 0.271 51 P C 0.011 177.394 177.300 0.139 0.000 1.220 51 P CA 0.072 63.065 63.100 -0.178 0.000 0.768 51 P CB 0.848 32.374 31.700 -0.290 0.000 0.848 52 E N 1.548 121.877 120.200 0.215 0.000 2.160 52 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 52 E C 1.800 178.600 176.600 0.334 0.000 0.991 52 E CA 1.727 58.333 56.400 0.343 0.000 0.810 52 E CB -0.174 29.650 29.700 0.205 0.000 0.742 52 E HN 0.581 nan 8.360 nan 0.000 0.466 53 S N 0.665 116.477 115.700 0.187 0.000 2.440 53 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 53 S C 1.778 176.455 174.600 0.128 0.000 1.010 53 S CA 0.573 58.856 58.200 0.139 0.000 0.972 53 S CB -0.546 62.708 63.200 0.091 0.000 0.774 53 S HN 0.315 nan 8.310 nan 0.000 0.501 54 F N 1.757 121.677 119.950 -0.050 0.000 2.202 54 F HA 0.047 4.573 4.527 -0.001 0.000 0.301 54 F C 1.254 176.861 175.800 -0.322 0.000 1.082 54 F CA 1.176 59.041 58.000 -0.226 0.000 1.313 54 F CB -0.244 38.520 39.000 -0.393 0.000 1.024 54 F HN 0.225 nan 8.300 nan 0.000 0.495 55 F N -0.724 119.378 119.950 0.253 0.000 2.727 55 F HA 0.308 4.835 4.527 -0.000 0.000 0.302 55 F C 2.128 177.960 175.800 0.054 0.000 1.097 55 F CA 0.347 58.435 58.000 0.147 0.000 1.330 55 F CB -0.861 38.269 39.000 0.218 0.000 1.084 55 F HN 0.005 nan 8.300 nan 0.000 0.578 56 A N 0.500 123.414 122.820 0.157 0.000 1.940 56 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 56 A C 1.978 179.600 177.584 0.065 0.000 1.176 56 A CA 1.840 53.943 52.037 0.109 0.000 0.631 56 A CB -0.466 18.578 19.000 0.074 0.000 0.814 56 A HN 0.442 nan 8.150 nan 0.000 0.446 57 E N -1.962 118.246 120.200 0.014 0.000 2.474 57 E HA 0.295 4.645 4.350 -0.000 0.000 0.195 57 E C 1.007 177.615 176.600 0.013 0.000 1.039 57 E CA 0.216 56.616 56.400 0.000 0.000 0.881 57 E CB 0.085 29.760 29.700 -0.041 0.000 0.970 57 E HN 0.719 nan 8.360 nan 0.000 0.486 58 G N 2.430 111.252 108.800 0.036 0.000 2.160 58 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.251 58 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.251 58 G C -0.049 174.875 174.900 0.041 0.000 1.008 58 G CA 0.387 45.529 45.100 0.069 0.000 0.724 58 G HN 0.142 nan 8.290 nan 0.000 0.514 59 K N -0.654 119.702 120.400 -0.073 0.000 2.156 59 K HA 0.747 5.067 4.320 -0.000 0.000 0.271 59 K C -0.587 175.882 176.600 -0.218 0.000 0.995 59 K CA -0.826 55.361 56.287 -0.165 0.000 0.890 59 K CB 2.065 34.259 32.500 -0.509 0.000 1.073 59 K HN 0.189 nan 8.250 nan 0.000 0.454 60 L N 2.155 123.353 121.223 -0.042 0.000 2.493 60 L HA 0.295 4.635 4.340 -0.000 0.000 0.265 60 L C -1.746 175.185 176.870 0.102 0.000 0.954 60 L CA -0.110 54.728 54.840 -0.003 0.000 0.844 60 L CB 2.177 44.286 42.059 0.083 0.000 1.302 60 L HN 0.756 nan 8.230 nan 0.000 0.405 61 Q N 3.198 123.010 119.800 0.021 0.000 2.309 61 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 61 Q C -1.815 174.170 176.000 -0.026 0.000 1.040 61 Q CA -0.699 55.122 55.803 0.029 0.000 0.834 61 Q CB 1.958 30.706 28.738 0.017 0.000 1.345 61 Q HN 0.682 nan 8.270 nan 0.000 0.414 62 N N 2.880 121.556 118.700 -0.040 0.000 2.443 62 N HA 0.350 5.089 4.740 -0.000 0.000 0.269 62 N C -1.582 173.833 175.510 -0.159 0.000 0.985 62 N CA -0.342 52.659 53.050 -0.081 0.000 0.921 62 N CB 0.952 39.425 38.487 -0.023 0.000 1.195 62 N HN 0.526 nan 8.380 nan 0.000 0.492 63 N N 1.778 120.262 118.700 -0.361 0.000 2.456 63 N HA 0.477 5.217 4.740 -0.000 0.000 0.296 63 N C -1.172 174.171 175.510 -0.278 0.000 1.102 63 N CA -0.351 52.443 53.050 -0.426 0.000 0.924 63 N CB 1.952 39.953 38.487 -0.811 0.000 1.186 63 N HN 0.202 nan 8.380 nan 0.000 0.492 64 V N 0.686 120.567 119.914 -0.055 0.000 2.577 64 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 64 V C -0.348 175.873 176.094 0.212 0.000 1.042 64 V CA -0.823 61.548 62.300 0.119 0.000 0.872 64 V CB 1.636 33.517 31.823 0.096 0.000 0.998 64 V HN 0.814 nan 8.190 nan 0.000 0.423 65 S N 4.113 120.030 115.700 0.363 0.000 2.501 65 S HA 0.821 5.291 4.470 -0.000 0.000 0.301 65 S C -1.100 173.726 174.600 0.377 0.000 1.096 65 S CA -0.579 57.823 58.200 0.337 0.000 1.063 65 S CB 1.996 65.408 63.200 0.353 0.000 1.042 65 S HN 0.551 nan 8.310 nan 0.000 0.494 66 F N 1.926 121.963 119.950 0.146 0.000 2.467 66 F HA 0.715 5.242 4.527 -0.000 0.000 0.336 66 F C -0.466 175.408 175.800 0.122 0.000 1.123 66 F CA -0.248 57.829 58.000 0.128 0.000 0.964 66 F CB 1.652 40.691 39.000 0.066 0.000 1.136 66 F HN 0.747 nan 8.300 nan 0.000 0.447 67 S N 5.054 120.533 115.700 -0.368 0.000 2.549 67 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 67 S C -0.661 173.760 174.600 -0.298 0.000 1.109 67 S CA -0.965 57.100 58.200 -0.225 0.000 0.905 67 S CB 2.206 65.402 63.200 -0.007 0.000 1.081 67 S HN 0.630 nan 8.310 nan 0.000 0.477 68 R N 0.812 121.210 120.500 -0.171 0.000 2.607 68 R HA 0.392 4.732 4.340 -0.000 0.000 0.261 68 R C -0.031 176.234 176.300 -0.058 0.000 1.051 68 R CA -0.912 55.139 56.100 -0.081 0.000 1.110 68 R CB 0.634 30.912 30.300 -0.037 0.000 1.158 68 R HN 0.537 nan 8.270 nan 0.000 0.543 69 K N 1.572 121.951 120.400 -0.035 0.000 2.543 69 K HA -0.268 4.052 4.320 -0.000 0.000 0.279 69 K C -0.197 176.365 176.600 -0.063 0.000 1.001 69 K CA 0.772 57.032 56.287 -0.045 0.000 1.088 69 K CB 0.143 32.620 32.500 -0.038 0.000 0.863 69 K HN 0.604 nan 8.250 nan 0.000 0.488 70 N N 0.130 118.785 118.700 -0.074 0.000 2.972 70 N HA -0.196 4.544 4.740 -0.000 0.000 0.225 70 N C -0.547 174.856 175.510 -0.178 0.000 0.883 70 N CA 0.969 53.955 53.050 -0.107 0.000 1.010 70 N CB -1.265 37.169 38.487 -0.088 0.000 1.052 70 N HN 0.277 nan 8.380 nan 0.000 0.598 71 V N 1.798 121.606 119.914 -0.177 0.000 2.673 71 V HA 0.125 4.244 4.120 -0.000 0.000 0.303 71 V C 0.792 176.638 176.094 -0.415 0.000 1.046 71 V CA 0.369 62.512 62.300 -0.262 0.000 1.126 71 V CB 0.985 32.685 31.823 -0.204 0.000 0.934 71 V HN 0.243 nan 8.190 nan 0.000 0.487 72 L N 6.861 127.731 121.223 -0.589 0.000 2.406 72 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 72 L C -0.362 175.964 176.870 -0.908 0.000 0.980 72 L CA -0.524 53.799 54.840 -0.861 0.000 0.831 72 L CB 1.225 42.647 42.059 -1.062 0.000 1.253 72 L HN 0.596 nan 8.230 nan 0.000 0.406 73 R N 4.099 123.946 120.500 -1.088 0.000 2.437 73 R HA 0.866 5.206 4.340 -0.000 0.000 0.310 73 R C -0.439 175.390 176.300 -0.785 0.000 0.955 73 R CA -0.596 54.991 56.100 -0.854 0.000 0.851 73 R CB 1.964 31.729 30.300 -0.891 0.000 1.161 73 R HN 0.845 nan 8.270 nan 0.000 0.446 74 G N 1.547 109.941 108.800 -0.675 0.000 2.368 74 G HA2 0.087 4.047 3.960 -0.000 0.000 0.302 74 G HA3 0.087 4.047 3.960 -0.000 0.000 0.302 74 G C -2.185 172.633 174.900 -0.137 0.000 1.329 74 G CA -1.038 43.640 45.100 -0.703 0.000 0.935 74 G HN 0.213 nan 8.290 nan 0.000 0.590 75 L N 1.476 122.763 121.223 0.107 0.000 2.282 75 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 75 L C 0.085 177.081 176.870 0.210 0.000 1.033 75 L CA -0.611 54.238 54.840 0.015 0.000 0.807 75 L CB 0.415 42.539 42.059 0.108 0.000 1.209 75 L HN 0.669 nan 8.230 nan 0.000 0.423 76 H N 2.356 121.493 119.070 0.112 0.000 2.547 76 H HA 0.661 5.216 4.556 -0.000 0.000 0.342 76 H C -0.339 174.917 175.328 -0.120 0.000 1.048 76 H CA -0.849 55.248 56.048 0.082 0.000 1.204 76 H CB 1.917 31.821 29.762 0.238 0.000 1.493 76 H HN 0.680 nan 8.280 nan 0.000 0.511 77 A N 3.482 126.178 122.820 -0.206 0.000 3.218 77 A HA 0.228 4.547 4.320 -0.000 0.000 0.321 77 A C -0.171 177.109 177.584 -0.508 0.000 1.012 77 A CA -0.694 51.175 52.037 -0.280 0.000 0.948 77 A CB -0.279 18.612 19.000 -0.181 0.000 1.050 77 A HN 0.740 nan 8.150 nan 0.000 0.492 78 E N 1.830 121.594 120.200 -0.727 0.000 2.418 78 E HA 0.169 4.519 4.350 -0.000 0.000 0.261 78 E C -1.978 173.924 176.600 -1.163 0.000 1.070 78 E CA -1.096 54.546 56.400 -1.263 0.000 0.931 78 E CB 0.648 29.142 29.700 -2.010 0.000 0.954 78 E HN 0.344 nan 8.360 nan 0.000 0.439 79 P HA 0.057 nan 4.420 nan 0.000 0.225 79 P C -1.537 175.710 177.300 -0.088 0.000 1.768 79 P CA -0.003 62.875 63.100 -0.370 0.000 0.943 79 P CB -0.782 30.854 31.700 -0.108 0.000 1.936 80 W N -0.709 120.530 121.300 -0.101 0.000 3.005 80 W HA 0.468 5.128 4.660 -0.000 0.000 0.343 80 W C -1.137 175.347 176.519 -0.058 0.000 1.243 80 W CA -0.908 56.382 57.345 -0.093 0.000 1.186 80 W CB 0.037 29.427 29.460 -0.117 0.000 1.453 80 W HN -0.277 nan 8.180 nan 0.000 0.575 81 D N 1.437 121.988 120.400 0.252 0.000 2.283 81 D HA 0.408 5.047 4.640 -0.000 0.000 0.248 81 D C -0.694 175.817 176.300 0.351 0.000 1.072 81 D CA -0.295 53.815 54.000 0.183 0.000 0.929 81 D CB 1.496 42.508 40.800 0.352 0.000 1.182 81 D HN 0.327 nan 8.370 nan 0.000 0.433 82 K N 0.719 121.197 120.400 0.130 0.000 2.468 82 K HA 0.288 4.607 4.320 -0.000 0.000 0.252 82 K C -1.326 175.400 176.600 0.210 0.000 0.932 82 K CA -0.889 55.567 56.287 0.283 0.000 0.794 82 K CB 2.312 34.961 32.500 0.248 0.000 1.241 82 K HN 0.358 nan 8.250 nan 0.000 0.428 83 Y N 3.507 123.939 120.300 0.220 0.000 2.345 83 Y HA 0.477 5.027 4.550 -0.000 0.000 0.331 83 Y C -1.177 174.809 175.900 0.143 0.000 0.959 83 Y CA -0.911 57.309 58.100 0.201 0.000 1.204 83 Y CB 0.615 39.164 38.460 0.149 0.000 1.135 83 Y HN 0.495 nan 8.280 nan 0.000 0.477 84 I N 5.099 125.460 120.570 -0.348 0.000 2.412 84 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 84 I C -0.065 175.731 176.117 -0.536 0.000 0.987 84 I CA -0.293 60.772 61.300 -0.391 0.000 1.180 84 I CB 1.774 39.614 38.000 -0.267 0.000 1.340 84 I HN 0.604 nan 8.210 nan 0.000 0.455 85 S N 3.686 119.093 115.700 -0.488 0.000 2.688 85 S HA 0.683 5.153 4.470 -0.000 0.000 0.275 85 S C -1.485 172.946 174.600 -0.281 0.000 1.175 85 S CA -0.509 57.490 58.200 -0.335 0.000 0.818 85 S CB 1.836 64.895 63.200 -0.235 0.000 1.157 85 S HN 0.216 nan 8.310 nan 0.000 0.482 86 V N 2.241 122.087 119.914 -0.113 0.000 2.435 86 V HA 0.696 4.816 4.120 -0.000 0.000 0.290 86 V C 0.868 177.033 176.094 0.118 0.000 1.030 86 V CA 0.086 62.393 62.300 0.010 0.000 0.881 86 V CB 1.126 32.981 31.823 0.054 0.000 0.983 86 V HN 1.038 nan 8.190 nan 0.000 0.445 87 A N 3.176 126.104 122.820 0.181 0.000 2.267 87 A HA 0.252 4.572 4.320 -0.000 0.000 0.213 87 A C 0.707 178.497 177.584 0.344 0.000 1.192 87 A CA 0.487 52.670 52.037 0.244 0.000 0.851 87 A CB -0.151 18.949 19.000 0.165 0.000 0.881 87 A HN 0.866 nan 8.150 nan 0.000 0.494 88 D N -2.549 118.071 120.400 0.366 0.000 2.726 88 D HA 0.384 5.024 4.640 -0.000 0.000 0.241 88 D C 1.059 177.661 176.300 0.504 0.000 1.150 88 D CA 0.238 54.466 54.000 0.380 0.000 1.089 88 D CB 0.008 41.004 40.800 0.328 0.000 1.260 88 D HN -0.098 nan 8.370 nan 0.000 0.637 89 G N -1.222 107.808 108.800 0.384 0.000 3.181 89 G HA2 0.392 4.352 3.960 -0.000 0.000 0.219 89 G HA3 0.392 4.352 3.960 -0.000 0.000 0.219 89 G C 0.700 175.671 174.900 0.119 0.000 1.182 89 G CA 0.157 45.434 45.100 0.293 0.000 0.791 89 G HN 0.575 nan 8.290 nan 0.000 0.537 90 G N -0.365 108.517 108.800 0.138 0.000 2.563 90 G HA2 0.537 4.497 3.960 -0.000 0.000 0.283 90 G HA3 0.537 4.497 3.960 -0.000 0.000 0.283 90 G C -0.583 174.340 174.900 0.040 0.000 1.309 90 G CA -0.687 44.440 45.100 0.046 0.000 1.022 90 G HN 0.304 nan 8.290 nan 0.000 0.501 91 K N -1.405 119.003 120.400 0.015 0.000 2.550 91 K HA 0.498 4.817 4.320 -0.000 0.000 0.252 91 K C -0.999 175.620 176.600 0.031 0.000 0.943 91 K CA -0.742 55.555 56.287 0.017 0.000 0.806 91 K CB 2.152 34.644 32.500 -0.012 0.000 1.289 91 K HN 0.651 nan 8.250 nan 0.000 0.435 92 V N 1.335 121.278 119.914 0.049 0.000 2.914 92 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 92 V C -1.206 174.935 176.094 0.078 0.000 1.084 92 V CA -1.178 61.173 62.300 0.085 0.000 0.963 92 V CB 1.676 33.554 31.823 0.092 0.000 1.025 92 V HN 0.725 nan 8.190 nan 0.000 0.432 93 L N 4.083 125.362 121.223 0.094 0.000 2.295 93 L HA 0.752 5.091 4.340 -0.000 0.000 0.288 93 L C 0.762 177.638 176.870 0.009 0.000 1.079 93 L CA 0.632 55.497 54.840 0.041 0.000 0.830 93 L CB 0.062 42.150 42.059 0.048 0.000 1.200 93 L HN 1.083 nan 8.230 nan 0.000 0.438 94 G N 3.341 112.088 108.800 -0.088 0.000 2.432 94 G HA2 0.501 4.460 3.960 -0.000 0.000 0.257 94 G HA3 0.501 4.460 3.960 -0.000 0.000 0.257 94 G C -0.658 173.688 174.900 -0.923 0.000 1.238 94 G CA -0.177 44.656 45.100 -0.445 0.000 0.838 94 G HN 0.588 nan 8.290 nan 0.000 0.547 95 T N 2.000 115.763 114.554 -1.317 0.000 2.952 95 T HA 0.503 4.852 4.350 -0.000 0.000 0.305 95 T C -1.255 172.783 174.700 -1.104 0.000 1.064 95 T CA -0.403 61.093 62.100 -1.007 0.000 1.008 95 T CB 1.302 69.663 68.868 -0.846 0.000 1.078 95 T HN 0.548 nan 8.240 nan 0.000 0.459 96 W N 1.727 122.990 121.300 -0.062 0.000 3.022 96 W HA 0.656 5.316 4.660 -0.000 0.000 0.335 96 W C -1.309 175.177 176.519 -0.054 0.000 1.133 96 W CA -0.850 56.484 57.345 -0.019 0.000 1.219 96 W CB 1.898 31.379 29.460 0.035 0.000 1.409 96 W HN 0.318 nan 8.180 nan 0.000 0.507 97 V N 2.045 122.028 119.914 0.115 0.000 2.525 97 V HA 0.081 4.201 4.120 -0.000 0.000 0.299 97 V C -0.275 175.802 176.094 -0.028 0.000 1.034 97 V CA -0.624 61.675 62.300 -0.002 0.000 0.863 97 V CB 1.901 33.679 31.823 -0.074 0.000 0.999 97 V HN 0.370 nan 8.190 nan 0.000 0.423 98 D N 3.992 124.352 120.400 -0.067 0.000 2.371 98 D HA 0.220 4.859 4.640 -0.000 0.000 0.256 98 D C 0.529 176.727 176.300 -0.171 0.000 1.193 98 D CA 0.212 54.169 54.000 -0.071 0.000 0.881 98 D CB 1.311 42.084 40.800 -0.045 0.000 1.143 98 D HN 0.498 nan 8.370 nan 0.000 0.473 99 L N 3.539 124.731 121.223 -0.052 0.000 2.769 99 L HA 0.231 4.570 4.340 -0.000 0.000 0.240 99 L C 0.941 178.002 176.870 0.317 0.000 1.163 99 L CA -0.223 54.659 54.840 0.070 0.000 0.962 99 L CB 0.127 42.231 42.059 0.075 0.000 1.258 99 L HN 0.061 nan 8.230 nan 0.000 0.513 100 R N 1.490 122.123 120.500 0.221 0.000 2.340 100 R HA 0.122 4.462 4.340 -0.000 0.000 0.300 100 R C 0.311 176.757 176.300 0.243 0.000 1.069 100 R CA -0.282 55.926 56.100 0.179 0.000 0.984 100 R CB 0.850 31.203 30.300 0.089 0.000 1.003 100 R HN 0.082 nan 8.270 nan 0.000 0.459 101 E N 1.526 121.790 120.200 0.107 0.000 2.529 101 E HA 0.134 4.484 4.350 -0.000 0.000 0.259 101 E C 0.190 176.814 176.600 0.041 0.000 0.966 101 E CA 0.787 57.189 56.400 0.005 0.000 0.937 101 E CB 0.407 30.076 29.700 -0.051 0.000 0.923 101 E HN 0.770 nan 8.360 nan 0.000 0.468 102 G N 3.419 112.243 108.800 0.040 0.000 2.315 102 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.296 102 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.296 102 G C 0.213 175.162 174.900 0.082 0.000 1.289 102 G CA -0.091 45.038 45.100 0.048 0.000 0.996 102 G HN 0.632 nan 8.290 nan 0.000 0.487 103 E N -1.222 119.013 120.200 0.058 0.000 2.333 103 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 103 E C 1.759 178.400 176.600 0.069 0.000 1.007 103 E CA 2.075 58.508 56.400 0.055 0.000 0.845 103 E CB -0.245 29.474 29.700 0.031 0.000 0.766 103 E HN 0.805 nan 8.360 nan 0.000 0.507 104 T N -2.076 112.525 114.554 0.080 0.000 3.069 104 T HA 0.115 4.464 4.350 -0.000 0.000 0.252 104 T C 0.156 174.905 174.700 0.082 0.000 1.053 104 T CA -0.739 61.397 62.100 0.060 0.000 0.964 104 T CB -0.475 68.409 68.868 0.027 0.000 1.005 104 T HN 0.182 nan 8.240 nan 0.000 0.532 105 F N 3.027 122.979 119.950 0.003 0.000 2.590 105 F HA 0.402 4.929 4.527 -0.001 0.000 0.389 105 F C 1.494 177.300 175.800 0.010 0.000 1.049 105 F CA 1.069 59.073 58.000 0.007 0.000 1.199 105 F CB -0.216 38.788 39.000 0.007 0.000 1.058 105 F HN 0.419 nan 8.300 nan 0.000 0.556 106 G N 3.216 111.602 108.800 -0.690 0.000 2.176 106 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.253 106 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.253 106 G C 0.238 175.019 174.900 -0.198 0.000 0.979 106 G CA 0.027 44.845 45.100 -0.470 0.000 0.641 106 G HN 0.720 nan 8.290 nan 0.000 0.530 107 N N 1.366 119.994 118.700 -0.120 0.000 2.416 107 N HA 0.487 5.226 4.740 -0.000 0.000 0.246 107 N C 0.640 176.132 175.510 -0.031 0.000 1.260 107 N CA 1.245 54.264 53.050 -0.051 0.000 0.897 107 N CB 0.921 39.394 38.487 -0.022 0.000 1.110 107 N HN 0.742 nan 8.380 nan 0.000 0.439 108 T N -1.874 112.685 114.554 0.009 0.000 2.906 108 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 108 T C -1.353 173.450 174.700 0.171 0.000 1.061 108 T CA -0.742 61.388 62.100 0.050 0.000 1.000 108 T CB 1.540 70.388 68.868 -0.033 0.000 1.103 108 T HN 0.375 nan 8.240 nan 0.000 0.486 109 Y N 0.215 120.564 120.300 0.083 0.000 2.544 109 Y HA 0.583 5.132 4.550 -0.000 0.000 0.342 109 Y C -1.468 174.569 175.900 0.228 0.000 1.062 109 Y CA -0.842 57.340 58.100 0.137 0.000 1.023 109 Y CB 2.233 40.777 38.460 0.141 0.000 1.308 109 Y HN 0.931 nan 8.280 nan 0.000 0.457 110 Q N 2.769 122.278 119.800 -0.486 0.000 2.359 110 Q HA 0.671 5.011 4.340 -0.000 0.000 0.274 110 Q C -1.495 174.148 176.000 -0.596 0.000 1.074 110 Q CA -1.099 54.450 55.803 -0.422 0.000 0.810 110 Q CB 3.028 31.553 28.738 -0.356 0.000 1.342 110 Q HN 0.754 nan 8.270 nan 0.000 0.427 111 T N 0.035 114.457 114.554 -0.219 0.000 2.840 111 T HA 0.383 4.732 4.350 -0.000 0.000 0.317 111 T C -1.453 173.260 174.700 0.021 0.000 1.401 111 T CA -0.419 61.615 62.100 -0.110 0.000 1.028 111 T CB 1.582 70.426 68.868 -0.040 0.000 1.317 111 T HN 0.281 nan 8.240 nan 0.000 0.495 112 V N 4.304 124.229 119.914 0.018 0.000 2.498 112 V HA 0.505 4.624 4.120 -0.000 0.000 0.279 112 V C 0.010 176.145 176.094 0.069 0.000 1.048 112 V CA -0.301 62.019 62.300 0.035 0.000 0.967 112 V CB 0.911 32.741 31.823 0.012 0.000 0.988 112 V HN 0.629 nan 8.190 nan 0.000 0.473 113 I N 5.109 125.726 120.570 0.077 0.000 2.406 113 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 113 I C -0.470 175.676 176.117 0.049 0.000 0.999 113 I CA -0.488 60.856 61.300 0.073 0.000 1.124 113 I CB 1.804 39.860 38.000 0.093 0.000 1.289 113 I HN 0.769 nan 8.210 nan 0.000 0.441 114 D N 4.759 125.186 120.400 0.044 0.000 2.727 114 D HA 0.456 5.096 4.640 -0.000 0.000 0.264 114 D C 0.762 177.087 176.300 0.041 0.000 1.101 114 D CA -0.693 53.348 54.000 0.069 0.000 1.122 114 D CB 0.952 41.815 40.800 0.106 0.000 1.390 114 D HN 0.385 nan 8.370 nan 0.000 0.606 115 A N -0.581 122.292 122.820 0.087 0.000 2.178 115 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 115 A C 1.706 179.084 177.584 -0.344 0.000 1.157 115 A CA 1.782 53.765 52.037 -0.090 0.000 0.689 115 A CB -0.996 17.927 19.000 -0.129 0.000 0.787 115 A HN 0.580 nan 8.150 nan 0.000 0.465 116 S N -1.701 113.762 115.700 -0.395 0.000 2.556 116 S HA 0.248 4.717 4.470 -0.000 0.000 0.216 116 S C 0.358 174.828 174.600 -0.218 0.000 0.970 116 S CA -0.066 57.833 58.200 -0.502 0.000 0.912 116 S CB -0.086 62.669 63.200 -0.742 0.000 0.790 116 S HN 0.480 nan 8.310 nan 0.000 0.504 117 K N 1.335 121.668 120.400 -0.112 0.000 2.464 117 K HA 0.528 4.848 4.320 -0.000 0.000 0.253 117 K C -1.146 175.449 176.600 -0.009 0.000 0.933 117 K CA -0.369 55.906 56.287 -0.019 0.000 0.801 117 K CB 2.016 34.525 32.500 0.014 0.000 1.271 117 K HN 0.297 nan 8.250 nan 0.000 0.430 118 S N 3.438 119.174 115.700 0.061 0.000 2.667 118 S HA 0.692 5.162 4.470 -0.000 0.000 0.292 118 S C -0.763 173.914 174.600 0.128 0.000 1.126 118 S CA -0.935 57.245 58.200 -0.032 0.000 0.881 118 S CB 1.339 64.418 63.200 -0.201 0.000 1.132 118 S HN 0.418 nan 8.310 nan 0.000 0.492 119 I N 1.585 122.163 120.570 0.014 0.000 2.569 119 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 119 I C -1.391 174.858 176.117 0.220 0.000 1.088 119 I CA -0.514 60.853 61.300 0.112 0.000 1.047 119 I CB 1.675 39.653 38.000 -0.037 0.000 1.237 119 I HN 0.851 nan 8.210 nan 0.000 0.421 120 F N 6.966 127.064 119.950 0.246 0.000 2.411 120 F HA 0.541 5.067 4.527 -0.000 0.000 0.355 120 F C -0.434 175.361 175.800 -0.008 0.000 1.117 120 F CA -0.438 57.690 58.000 0.213 0.000 1.139 120 F CB 1.094 40.228 39.000 0.223 0.000 1.120 120 F HN 0.125 nan 8.300 nan 0.000 0.493 121 V N 8.619 128.082 119.914 -0.751 0.000 2.334 121 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 121 V C -2.127 173.516 176.094 -0.751 0.000 1.016 121 V CA -1.827 60.135 62.300 -0.564 0.000 0.832 121 V CB 0.997 32.705 31.823 -0.192 0.000 0.999 121 V HN 0.624 nan 8.190 nan 0.000 0.439 122 P HA 0.209 nan 4.420 nan 0.000 0.275 122 P C -0.233 176.973 177.300 -0.156 0.000 1.228 122 P CA -0.628 62.307 63.100 -0.274 0.000 0.786 122 P CB 0.546 32.229 31.700 -0.029 0.000 0.927 123 R N 1.208 121.653 120.500 -0.091 0.000 2.537 123 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 123 R C 0.883 177.138 176.300 -0.075 0.000 0.988 123 R CA 0.469 56.514 56.100 -0.092 0.000 1.077 123 R CB -1.253 29.017 30.300 -0.051 0.000 0.932 123 R HN 0.790 nan 8.270 nan 0.000 0.409 124 G N 1.324 110.064 108.800 -0.099 0.000 2.218 124 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 124 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 124 G C -0.161 174.718 174.900 -0.035 0.000 0.994 124 G CA -0.094 44.971 45.100 -0.057 0.000 0.637 124 G HN 0.523 nan 8.290 nan 0.000 0.505 125 V N 2.175 122.065 119.914 -0.039 0.000 2.350 125 V HA 0.731 4.851 4.120 -0.000 0.000 0.276 125 V C 0.930 177.051 176.094 0.047 0.000 1.028 125 V CA -0.309 61.995 62.300 0.007 0.000 0.860 125 V CB 1.063 32.887 31.823 0.002 0.000 0.990 125 V HN 1.085 nan 8.190 nan 0.000 0.453 126 A N 4.576 127.424 122.820 0.048 0.000 2.477 126 A HA 0.385 4.705 4.320 -0.000 0.000 0.246 126 A C 0.170 177.827 177.584 0.122 0.000 1.078 126 A CA 0.070 52.138 52.037 0.051 0.000 0.770 126 A CB -0.135 18.880 19.000 0.026 0.000 1.011 126 A HN 0.863 nan 8.150 nan 0.000 0.494 127 N N 0.470 119.218 118.700 0.080 0.000 2.361 127 N HA 0.704 5.444 4.740 -0.000 0.000 0.302 127 N C -0.195 175.233 175.510 -0.135 0.000 1.074 127 N CA 0.586 53.657 53.050 0.035 0.000 0.850 127 N CB 1.741 40.324 38.487 0.160 0.000 1.228 127 N HN 0.922 nan 8.380 nan 0.000 0.491 128 G N 0.580 109.229 108.800 -0.252 0.000 2.608 128 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 128 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 128 G C -1.867 172.998 174.900 -0.059 0.000 1.425 128 G CA -0.753 44.239 45.100 -0.181 0.000 0.787 128 G HN 0.602 nan 8.290 nan 0.000 0.484 129 F N -1.905 117.927 119.950 -0.197 0.000 2.719 129 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 129 F C -1.193 174.526 175.800 -0.136 0.000 1.138 129 F CA -1.201 56.724 58.000 -0.125 0.000 0.943 129 F CB 1.983 40.841 39.000 -0.236 0.000 1.304 129 F HN 0.665 nan 8.300 nan 0.000 0.445 130 Q N 2.042 121.931 119.800 0.147 0.000 2.353 130 Q HA 0.690 5.029 4.340 -0.000 0.000 0.268 130 Q C -1.761 174.308 176.000 0.115 0.000 1.045 130 Q CA -1.102 54.681 55.803 -0.033 0.000 0.811 130 Q CB 2.626 31.359 28.738 -0.008 0.000 1.305 130 Q HN 0.785 nan 8.270 nan 0.000 0.447 131 V N 6.048 125.996 119.914 0.056 0.000 2.488 131 V HA 0.061 4.181 4.120 -0.000 0.000 0.277 131 V C 0.894 176.998 176.094 0.017 0.000 1.046 131 V CA 0.275 62.621 62.300 0.077 0.000 0.986 131 V CB 0.837 32.685 31.823 0.041 0.000 0.989 131 V HN 0.890 nan 8.190 nan 0.000 0.475 132 L N 3.248 124.481 121.223 0.016 0.000 2.357 132 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 132 L C 1.520 178.365 176.870 -0.041 0.000 1.075 132 L CA 0.356 55.191 54.840 -0.009 0.000 0.830 132 L CB 0.070 42.128 42.059 -0.001 0.000 0.996 132 L HN 0.798 nan 8.230 nan 0.000 0.467 133 S N -1.065 114.600 115.700 -0.059 0.000 2.655 133 S HA 0.087 4.557 4.470 -0.000 0.000 0.265 133 S C 0.612 175.116 174.600 -0.160 0.000 1.240 133 S CA -0.687 57.440 58.200 -0.122 0.000 0.986 133 S CB 0.850 63.963 63.200 -0.146 0.000 0.985 133 S HN 0.044 nan 8.310 nan 0.000 0.562 134 D N 0.272 120.510 120.400 -0.270 0.000 2.149 134 D HA 0.093 4.733 4.640 -0.000 0.000 0.198 134 D C 0.405 176.610 176.300 -0.158 0.000 0.990 134 D CA 1.573 55.424 54.000 -0.249 0.000 0.839 134 D CB -0.351 40.253 40.800 -0.327 0.000 0.948 134 D HN 0.629 nan 8.370 nan 0.000 0.460 135 F N -2.631 117.278 119.950 -0.067 0.000 2.711 135 F HA 0.633 5.159 4.527 -0.000 0.000 0.313 135 F C -0.976 174.748 175.800 -0.125 0.000 1.141 135 F CA -1.480 56.400 58.000 -0.201 0.000 0.941 135 F CB 1.530 40.333 39.000 -0.329 0.000 1.349 135 F HN -0.286 nan 8.300 nan 0.000 0.464 136 V N 0.522 120.464 119.914 0.046 0.000 3.048 136 V HA 0.847 4.966 4.120 -0.000 0.000 0.303 136 V C -1.556 174.681 176.094 0.238 0.000 1.214 136 V CA -0.557 61.837 62.300 0.156 0.000 0.984 136 V CB 1.985 33.861 31.823 0.089 0.000 1.054 136 V HN 1.515 nan 8.190 nan 0.000 0.430 137 A N 5.174 128.221 122.820 0.379 0.000 2.256 137 A HA 0.708 5.027 4.320 -0.000 0.000 0.317 137 A C -1.366 176.394 177.584 0.293 0.000 1.318 137 A CA -0.322 51.966 52.037 0.417 0.000 0.894 137 A CB 0.341 19.572 19.000 0.386 0.000 1.165 137 A HN 1.183 nan 8.150 nan 0.000 0.525 138 Y N 2.908 123.280 120.300 0.120 0.000 2.369 138 Y HA 0.530 5.080 4.550 -0.000 0.000 0.337 138 Y C 0.272 176.286 175.900 0.190 0.000 0.961 138 Y CA -0.026 58.086 58.100 0.019 0.000 1.186 138 Y CB 1.226 39.553 38.460 -0.222 0.000 1.139 138 Y HN 0.562 nan 8.280 nan 0.000 0.494 139 S N 7.070 122.793 115.700 0.039 0.000 2.502 139 S HA 0.654 5.123 4.470 -0.000 0.000 0.304 139 S C -1.535 173.137 174.600 0.119 0.000 1.097 139 S CA -0.385 57.886 58.200 0.118 0.000 1.045 139 S CB 0.253 63.497 63.200 0.074 0.000 1.019 139 S HN 0.695 nan 8.310 nan 0.000 0.481 140 Y N 2.133 122.412 120.300 -0.036 0.000 2.562 140 Y HA 0.756 5.306 4.550 -0.000 0.000 0.345 140 Y C -1.447 174.506 175.900 0.089 0.000 1.045 140 Y CA -1.525 56.569 58.100 -0.010 0.000 1.028 140 Y CB 1.020 39.475 38.460 -0.009 0.000 1.297 140 Y HN 0.390 nan 8.280 nan 0.000 0.463 141 L N 4.388 125.766 121.223 0.258 0.000 2.307 141 L HA 0.814 5.154 4.340 -0.000 0.000 0.284 141 L C -0.376 176.715 176.870 0.369 0.000 1.023 141 L CA -1.224 53.739 54.840 0.206 0.000 0.810 141 L CB 1.779 43.897 42.059 0.099 0.000 1.231 141 L HN 0.740 nan 8.230 nan 0.000 0.423 142 V N -0.060 119.996 119.914 0.237 0.000 3.102 142 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 142 V C -0.500 175.476 176.094 -0.197 0.000 1.135 142 V CA -0.704 61.695 62.300 0.165 0.000 1.022 142 V CB 2.166 34.020 31.823 0.053 0.000 1.056 142 V HN 0.856 nan 8.190 nan 0.000 0.436 143 N N -0.189 118.258 118.700 -0.421 0.000 2.351 143 N HA 0.372 5.111 4.740 -0.000 0.000 0.254 143 N C -0.655 174.495 175.510 -0.600 0.000 1.241 143 N CA -0.121 52.523 53.050 -0.676 0.000 0.883 143 N CB 0.474 38.282 38.487 -1.133 0.000 1.202 143 N HN 0.828 nan 8.380 nan 0.000 0.512 144 D N -0.300 119.647 120.400 -0.755 0.000 2.615 144 D HA 0.320 4.959 4.640 -0.000 0.000 0.267 144 D C -1.511 174.105 176.300 -1.140 0.000 1.236 144 D CA -0.444 53.042 54.000 -0.856 0.000 0.839 144 D CB 1.304 41.934 40.800 -0.284 0.000 1.380 144 D HN 0.026 nan 8.370 nan 0.000 0.433 145 Y N 0.474 120.499 120.300 -0.459 0.000 2.342 145 Y HA 0.323 4.872 4.550 -0.001 0.000 0.338 145 Y C -0.063 175.722 175.900 -0.192 0.000 0.965 145 Y CA -1.214 56.691 58.100 -0.326 0.000 1.159 145 Y CB 1.166 39.554 38.460 -0.120 0.000 1.157 145 Y HN 0.303 nan 8.280 nan 0.000 0.486 146 W N 4.121 125.293 121.300 -0.213 0.000 2.190 146 W HA 0.548 5.208 4.660 -0.001 0.000 0.330 146 W C -0.858 175.817 176.519 0.260 0.000 1.299 146 W CA -0.261 57.189 57.345 0.176 0.000 1.215 146 W CB 0.653 30.267 29.460 0.256 0.000 1.147 146 W HN 0.522 nan 8.180 nan 0.000 0.563 147 A N 6.413 129.108 122.820 -0.207 0.000 2.422 147 A HA 0.373 4.693 4.320 -0.000 0.000 0.302 147 A C -0.101 176.834 177.584 -1.083 0.000 1.041 147 A CA -0.750 51.008 52.037 -0.464 0.000 0.708 147 A CB 1.532 20.441 19.000 -0.151 0.000 1.257 147 A HN 0.941 nan 8.150 nan 0.000 0.414 148 L N 1.655 122.219 121.223 -1.099 0.000 2.043 148 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 148 L C 1.804 178.428 176.870 -0.410 0.000 1.075 148 L CA 2.556 56.934 54.840 -0.771 0.000 0.752 148 L CB -0.463 41.482 42.059 -0.191 0.000 0.891 148 L HN 0.850 nan 8.230 nan 0.000 0.432 149 E N -0.852 119.170 120.200 -0.298 0.000 2.409 149 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 149 E C 1.708 178.157 176.600 -0.251 0.000 1.024 149 E CA 0.507 56.786 56.400 -0.201 0.000 0.861 149 E CB -0.116 29.507 29.700 -0.129 0.000 0.788 149 E HN 0.343 nan 8.360 nan 0.000 0.521 150 L N 0.109 121.098 121.223 -0.389 0.000 2.607 150 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 150 L C 1.456 177.778 176.870 -0.913 0.000 1.123 150 L CA 0.567 55.097 54.840 -0.517 0.000 0.890 150 L CB -0.313 41.499 42.059 -0.411 0.000 1.103 150 L HN 0.114 nan 8.230 nan 0.000 0.468 151 K N 0.818 120.817 120.400 -0.668 0.000 2.113 151 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 151 K C -0.470 176.053 176.600 -0.129 0.000 1.047 151 K CA 1.381 57.447 56.287 -0.369 0.000 0.928 151 K CB -0.831 31.696 32.500 0.046 0.000 0.716 151 K HN 0.279 nan 8.250 nan 0.000 0.446 152 P HA -0.155 nan 4.420 nan 0.000 0.223 152 P C 0.548 177.822 177.300 -0.042 0.000 1.144 152 P CA 1.154 64.238 63.100 -0.027 0.000 0.783 152 P CB 0.142 31.815 31.700 -0.046 0.000 0.771 153 K N -2.234 118.062 120.400 -0.173 0.000 2.393 153 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 153 K C 0.388 177.010 176.600 0.037 0.000 1.026 153 K CA 0.265 56.499 56.287 -0.088 0.000 1.064 153 K CB -0.071 32.369 32.500 -0.101 0.000 0.833 153 K HN 0.232 nan 8.250 nan 0.000 0.521 154 Y N 0.757 121.024 120.300 -0.056 0.000 2.354 154 Y HA 0.457 5.006 4.550 -0.000 0.000 0.322 154 Y C 0.616 176.242 175.900 -0.457 0.000 1.253 154 Y CA -2.394 55.529 58.100 -0.294 0.000 1.272 154 Y CB 0.424 38.647 38.460 -0.394 0.000 1.255 154 Y HN -0.146 nan 8.280 nan 0.000 0.500 155 A N 2.330 124.880 122.820 -0.450 0.000 2.301 155 A HA 0.799 5.119 4.320 -0.000 0.000 0.312 155 A C -1.392 175.740 177.584 -0.753 0.000 1.182 155 A CA -0.326 51.470 52.037 -0.402 0.000 0.826 155 A CB -0.092 18.798 19.000 -0.183 0.000 1.134 155 A HN 0.569 nan 8.150 nan 0.000 0.501 156 F N 0.606 120.525 119.950 -0.051 0.000 2.601 156 F HA 0.614 5.141 4.527 -0.000 0.000 0.309 156 F C -0.197 175.591 175.800 -0.020 0.000 1.089 156 F CA -0.836 57.072 58.000 -0.152 0.000 0.940 156 F CB 2.411 41.008 39.000 -0.671 0.000 1.273 156 F HN 0.473 nan 8.300 nan 0.000 0.450 157 V N 2.444 122.498 119.914 0.233 0.000 2.841 157 V HA 0.432 4.551 4.120 -0.000 0.000 0.310 157 V C -0.997 175.252 176.094 0.257 0.000 1.090 157 V CA -0.698 61.731 62.300 0.215 0.000 0.930 157 V CB 1.980 33.873 31.823 0.115 0.000 1.014 157 V HN 0.816 nan 8.190 nan 0.000 0.425 158 N N 3.966 122.813 118.700 0.245 0.000 2.468 158 N HA 0.022 4.762 4.740 -0.000 0.000 0.265 158 N C 0.894 176.438 175.510 0.056 0.000 1.199 158 N CA 0.600 53.773 53.050 0.204 0.000 0.928 158 N CB 0.878 39.495 38.487 0.216 0.000 1.059 158 N HN 0.873 nan 8.380 nan 0.000 0.467 159 Y N 2.882 123.231 120.300 0.082 0.000 2.315 159 Y HA -0.006 4.544 4.550 -0.000 0.000 0.288 159 Y C 1.481 177.469 175.900 0.147 0.000 1.154 159 Y CA 1.218 59.388 58.100 0.116 0.000 1.229 159 Y CB -0.170 38.195 38.460 -0.159 0.000 0.980 159 Y HN 0.473 nan 8.280 nan 0.000 0.540 160 A N 0.079 122.415 122.820 -0.807 0.000 2.423 160 A HA 0.089 4.408 4.320 -0.000 0.000 0.246 160 A C 0.122 177.405 177.584 -0.502 0.000 1.278 160 A CA 0.016 51.670 52.037 -0.639 0.000 0.903 160 A CB -0.475 18.006 19.000 -0.865 0.000 0.997 160 A HN 0.397 nan 8.150 nan 0.000 0.510 161 D N 1.525 121.518 120.400 -0.679 0.000 2.389 161 D HA 0.079 4.719 4.640 -0.000 0.000 0.263 161 D C -1.363 174.659 176.300 -0.463 0.000 1.255 161 D CA -1.591 51.785 54.000 -1.040 0.000 0.914 161 D CB 1.135 41.349 40.800 -0.975 0.000 1.116 161 D HN 0.164 nan 8.370 nan 0.000 0.502 162 P HA -0.081 nan 4.420 nan 0.000 0.237 162 P C 0.947 178.181 177.300 -0.110 0.000 1.178 162 P CA 0.428 63.441 63.100 -0.144 0.000 0.766 162 P CB 0.083 31.742 31.700 -0.068 0.000 0.876 163 S N -0.960 114.664 115.700 -0.126 0.000 2.522 163 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 163 S C 0.960 175.508 174.600 -0.086 0.000 0.986 163 S CA -0.138 58.019 58.200 -0.073 0.000 0.929 163 S CB -1.096 62.084 63.200 -0.032 0.000 0.769 163 S HN 0.053 nan 8.310 nan 0.000 0.529 164 L N 2.476 123.625 121.223 -0.124 0.000 2.416 164 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 164 L C 0.385 177.183 176.870 -0.121 0.000 1.161 164 L CA -0.345 54.420 54.840 -0.124 0.000 0.845 164 L CB 0.229 42.203 42.059 -0.141 0.000 1.119 164 L HN 0.086 nan 8.230 nan 0.000 0.464 165 D N 5.025 125.359 120.400 -0.111 0.000 2.688 165 D HA 0.282 4.921 4.640 -0.000 0.000 0.228 165 D C -0.437 175.773 176.300 -0.150 0.000 1.116 165 D CA -0.043 53.894 54.000 -0.105 0.000 1.023 165 D CB -0.266 40.491 40.800 -0.072 0.000 1.100 165 D HN 0.373 nan 8.370 nan 0.000 0.487 166 I N -1.951 118.495 120.570 -0.207 0.000 2.969 166 I HA 0.654 4.824 4.170 -0.000 0.000 0.307 166 I C -1.103 174.816 176.117 -0.330 0.000 1.149 166 I CA -1.325 59.776 61.300 -0.332 0.000 1.008 166 I CB 2.279 39.967 38.000 -0.521 0.000 1.232 166 I HN -0.290 nan 8.210 nan 0.000 0.435 167 K N 3.830 124.005 120.400 -0.375 0.000 2.545 167 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 167 K C -1.965 174.468 176.600 -0.279 0.000 0.948 167 K CA -0.250 55.887 56.287 -0.249 0.000 0.827 167 K CB 0.949 33.369 32.500 -0.134 0.000 1.128 167 K HN 0.689 nan 8.250 nan 0.000 0.429 168 W N 2.293 123.560 121.300 -0.056 0.000 2.129 168 W HA 0.159 4.818 4.660 -0.001 0.000 0.349 168 W C 1.622 178.109 176.519 -0.053 0.000 1.279 168 W CA -0.374 56.936 57.345 -0.059 0.000 1.306 168 W CB 0.747 30.186 29.460 -0.034 0.000 1.140 168 W HN 0.697 nan 8.180 nan 0.000 0.613 169 E N 0.979 121.319 120.200 0.234 0.000 2.107 169 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 169 E C 0.138 176.787 176.600 0.081 0.000 0.982 169 E CA 1.311 57.774 56.400 0.105 0.000 0.809 169 E CB -0.054 29.688 29.700 0.069 0.000 0.756 169 E HN 0.262 nan 8.360 nan 0.000 0.459 170 N N -0.097 118.653 118.700 0.084 0.000 2.653 170 N HA 0.034 4.773 4.740 -0.000 0.000 0.261 170 N C -0.215 175.312 175.510 0.028 0.000 1.216 170 N CA -0.172 52.902 53.050 0.040 0.000 0.784 170 N CB 0.618 39.104 38.487 -0.001 0.000 1.327 170 N HN 0.156 nan 8.380 nan 0.000 0.539 171 L N 3.387 124.659 121.223 0.081 0.000 2.044 171 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 171 L C 1.433 178.336 176.870 0.056 0.000 1.075 171 L CA 2.042 56.937 54.840 0.093 0.000 0.747 171 L CB -0.098 42.056 42.059 0.159 0.000 0.903 171 L HN 0.444 nan 8.230 nan 0.000 0.435 172 E N -0.191 120.032 120.200 0.037 0.000 2.150 172 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 172 E C 1.467 178.068 176.600 0.003 0.000 0.985 172 E CA 1.275 57.689 56.400 0.023 0.000 0.814 172 E CB -0.100 29.610 29.700 0.017 0.000 0.752 172 E HN 0.576 nan 8.360 nan 0.000 0.466 173 E N 0.236 120.427 120.200 -0.015 0.000 2.499 173 E HA 0.291 4.641 4.350 -0.000 0.000 0.199 173 E C -0.471 176.083 176.600 -0.077 0.000 1.016 173 E CA -0.349 56.029 56.400 -0.036 0.000 0.933 173 E CB 0.693 30.375 29.700 -0.030 0.000 1.050 173 E HN 0.144 nan 8.360 nan 0.000 0.462 174 A N 1.775 124.532 122.820 -0.106 0.000 2.511 174 A HA 0.028 4.347 4.320 -0.000 0.000 0.242 174 A C 0.164 177.617 177.584 -0.218 0.000 1.069 174 A CA 0.083 51.988 52.037 -0.220 0.000 0.763 174 A CB 0.207 18.992 19.000 -0.358 0.000 1.001 174 A HN 0.088 nan 8.150 nan 0.000 0.498 175 E N 1.422 121.477 120.200 -0.241 0.000 2.081 175 E HA 0.455 4.805 4.350 -0.000 0.000 0.281 175 E C -0.428 176.004 176.600 -0.280 0.000 0.986 175 E CA -0.182 56.095 56.400 -0.206 0.000 0.796 175 E CB 0.788 30.394 29.700 -0.156 0.000 1.085 175 E HN 0.788 nan 8.360 nan 0.000 0.398 176 V N 1.585 121.346 119.914 -0.255 0.000 3.102 176 V HA 0.751 4.870 4.120 -0.000 0.000 0.312 176 V C -0.011 175.974 176.094 -0.182 0.000 1.135 176 V CA -0.682 61.436 62.300 -0.302 0.000 1.022 176 V CB 1.598 33.173 31.823 -0.414 0.000 1.056 176 V HN 0.640 nan 8.190 nan 0.000 0.436 177 S N 0.014 115.614 115.700 -0.166 0.000 2.614 177 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 177 S C 0.884 175.425 174.600 -0.099 0.000 1.303 177 S CA 0.531 58.668 58.200 -0.106 0.000 1.000 177 S CB 1.099 64.251 63.200 -0.080 0.000 0.935 177 S HN 1.045 nan 8.310 nan 0.000 0.551 178 E N 1.090 121.240 120.200 -0.084 0.000 2.110 178 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 178 E C 2.118 178.630 176.600 -0.146 0.000 0.988 178 E CA 1.183 57.531 56.400 -0.087 0.000 0.804 178 E CB -0.529 29.131 29.700 -0.066 0.000 0.745 178 E HN 0.837 nan 8.360 nan 0.000 0.458 179 A N 1.309 124.015 122.820 -0.190 0.000 1.877 179 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 179 A C 1.795 179.001 177.584 -0.629 0.000 1.186 179 A CA 1.855 53.661 52.037 -0.386 0.000 0.620 179 A CB -0.473 18.340 19.000 -0.311 0.000 0.822 179 A HN 0.243 nan 8.150 nan 0.000 0.443 180 D N -0.317 119.908 120.400 -0.291 0.000 2.264 180 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 180 D C 1.762 178.101 176.300 0.065 0.000 0.966 180 D CA 0.992 54.948 54.000 -0.074 0.000 0.864 180 D CB -0.296 40.506 40.800 0.005 0.000 0.933 180 D HN 0.658 nan 8.370 nan 0.000 0.499 181 E N 0.023 120.223 120.200 0.000 0.000 2.274 181 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 181 E C 1.072 177.674 176.600 0.003 0.000 0.996 181 E CA 0.469 56.907 56.400 0.064 0.000 0.840 181 E CB 0.166 29.876 29.700 0.017 0.000 0.772 181 E HN 0.241 nan 8.360 nan 0.000 0.491 182 N N -0.189 118.446 118.700 -0.109 0.000 2.171 182 N HA 0.008 4.748 4.740 -0.000 0.000 0.212 182 N C -0.257 175.229 175.510 -0.039 0.000 1.184 182 N CA 0.006 53.003 53.050 -0.088 0.000 0.888 182 N CB 0.581 39.000 38.487 -0.113 0.000 1.038 182 N HN 0.132 nan 8.380 nan 0.000 0.517 183 H N 2.060 121.173 119.070 0.072 0.000 2.852 183 H HA 0.121 4.676 4.556 -0.000 0.000 0.362 183 H C -1.809 173.630 175.328 0.184 0.000 1.122 183 H CA -0.831 55.285 56.048 0.114 0.000 1.419 183 H CB -0.006 29.856 29.762 0.166 0.000 1.401 183 H HN 0.118 nan 8.280 nan 0.000 0.609 184 P HA 0.014 nan 4.420 nan 0.000 0.272 184 P C -0.076 177.471 177.300 0.413 0.000 1.223 184 P CA -0.151 63.119 63.100 0.284 0.000 0.784 184 P CB 0.497 32.329 31.700 0.219 0.000 0.923 185 F N 0.934 120.935 119.950 0.084 0.000 2.485 185 F HA 0.024 4.551 4.527 -0.000 0.000 0.327 185 F C 2.058 177.912 175.800 0.090 0.000 1.203 185 F CA -0.483 57.558 58.000 0.069 0.000 1.295 185 F CB -0.732 38.293 39.000 0.041 0.000 1.191 185 F HN 0.167 nan 8.300 nan 0.000 0.588 186 L N 2.166 123.519 121.223 0.218 0.000 2.127 186 L HA -0.223 4.116 4.340 -0.000 0.000 0.211 186 L C 2.388 179.400 176.870 0.236 0.000 1.089 186 L CA 1.841 56.791 54.840 0.182 0.000 0.757 186 L CB -0.849 41.257 42.059 0.080 0.000 0.899 186 L HN 0.703 nan 8.230 nan 0.000 0.434 187 K N -1.989 118.543 120.400 0.220 0.000 2.281 187 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 187 K C 0.709 177.396 176.600 0.144 0.000 1.046 187 K CA 1.689 58.081 56.287 0.175 0.000 0.938 187 K CB -0.314 32.276 32.500 0.151 0.000 0.737 187 K HN 0.311 nan 8.250 nan 0.000 0.458 188 D N 1.006 121.503 120.400 0.161 0.000 2.395 188 D HA 0.091 4.731 4.640 -0.000 0.000 0.213 188 D C -0.527 175.854 176.300 0.134 0.000 1.110 188 D CA -0.018 54.056 54.000 0.123 0.000 0.835 188 D CB 0.794 41.658 40.800 0.106 0.000 0.965 188 D HN -0.035 nan 8.370 nan 0.000 0.505 189 V N 1.547 121.564 119.914 0.173 0.000 2.432 189 V HA 0.101 4.220 4.120 -0.000 0.000 0.275 189 V C 0.572 176.747 176.094 0.135 0.000 1.043 189 V CA -0.800 61.608 62.300 0.180 0.000 0.925 189 V CB 1.872 33.842 31.823 0.244 0.000 0.985 189 V HN -0.140 nan 8.190 nan 0.000 0.466 190 K N 6.489 126.936 120.400 0.079 0.000 2.349 190 K HA 0.279 4.598 4.320 -0.000 0.000 0.289 190 K C -2.347 174.252 176.600 -0.000 0.000 1.064 190 K CA -1.435 54.859 56.287 0.011 0.000 0.947 190 K CB 0.700 33.205 32.500 0.009 0.000 1.007 190 K HN 0.406 nan 8.250 nan 0.000 0.478 191 P HA -0.059 nan 4.420 nan 0.000 0.266 191 P C -0.862 176.419 177.300 -0.032 0.000 1.195 191 P CA 0.139 63.141 63.100 -0.162 0.000 0.768 191 P CB 0.431 31.808 31.700 -0.538 0.000 0.838 192 L N 4.107 125.361 121.223 0.052 0.000 2.325 192 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 192 L C 1.292 178.170 176.870 0.013 0.000 1.089 192 L CA -0.177 54.680 54.840 0.028 0.000 0.836 192 L CB 0.048 42.127 42.059 0.033 0.000 1.184 192 L HN 0.291 nan 8.230 nan 0.000 0.444 193 R N 2.436 122.934 120.500 -0.003 0.000 2.583 193 R HA 0.210 4.550 4.340 -0.000 0.000 0.268 193 R C 0.916 177.218 176.300 0.003 0.000 1.101 193 R CA -0.958 55.138 56.100 -0.006 0.000 1.180 193 R CB 0.778 31.070 30.300 -0.014 0.000 1.128 193 R HN 0.395 nan 8.270 nan 0.000 0.568 194 K N 1.763 122.165 120.400 0.004 0.000 2.089 194 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 194 K C 1.675 178.281 176.600 0.009 0.000 1.048 194 K CA 1.818 58.109 56.287 0.008 0.000 0.926 194 K CB -0.143 32.361 32.500 0.008 0.000 0.714 194 K HN 0.679 nan 8.250 nan 0.000 0.448 195 E N 0.525 120.729 120.200 0.007 0.000 2.478 195 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 195 E C 0.354 176.961 176.600 0.011 0.000 1.046 195 E CA 0.810 57.216 56.400 0.009 0.000 0.870 195 E CB -0.040 29.664 29.700 0.007 0.000 0.818 195 E HN 0.223 nan 8.360 nan 0.000 0.527 196 D N 0.692 121.097 120.400 0.008 0.000 2.350 196 D HA 0.217 4.856 4.640 -0.000 0.000 0.213 196 D C 0.758 177.062 176.300 0.006 0.000 1.031 196 D CA 0.312 54.317 54.000 0.008 0.000 0.861 196 D CB 0.618 41.420 40.800 0.003 0.000 0.926 196 D HN 0.210 nan 8.370 nan 0.000 0.520 197 L N 0.000 121.227 121.223 0.007 0.000 2.949 197 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 197 L CA 0.000 54.844 54.840 0.006 0.000 0.813 197 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502