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 1y0l_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 L N 2.469 123.710 121.223 0.029 0.000 2.455 2 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 2 L C -1.092 175.786 176.870 0.015 0.000 1.174 2 L CA 0.158 55.003 54.840 0.008 0.000 0.869 2 L CB 0.964 43.010 42.059 -0.022 0.000 1.130 2 L HN 0.247 nan 8.230 nan 0.000 0.474 3 V N 6.239 126.159 119.914 0.010 0.000 2.483 3 V HA 0.420 4.540 4.120 -0.000 0.000 0.297 3 V C -0.408 175.696 176.094 0.017 0.000 1.027 3 V CA -0.726 61.586 62.300 0.021 0.000 0.855 3 V CB 1.910 33.748 31.823 0.025 0.000 0.995 3 V HN 0.562 nan 8.190 nan 0.000 0.424 4 V N 4.201 124.130 119.914 0.025 0.000 2.394 4 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 4 V C 0.295 176.415 176.094 0.044 0.000 1.031 4 V CA -0.178 62.134 62.300 0.021 0.000 0.881 4 V CB 1.744 33.571 31.823 0.007 0.000 0.982 4 V HN 0.940 nan 8.190 nan 0.000 0.451 5 T N 5.540 120.118 114.554 0.040 0.000 2.841 5 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 5 T C -0.605 174.132 174.700 0.062 0.000 1.000 5 T CA -0.654 61.477 62.100 0.053 0.000 0.977 5 T CB 1.694 70.589 68.868 0.046 0.000 0.979 5 T HN 0.715 nan 8.240 nan 0.000 0.446 6 Q N 1.111 120.954 119.800 0.072 0.000 2.458 6 Q HA 0.400 4.740 4.340 -0.000 0.000 0.282 6 Q C -0.642 175.406 176.000 0.079 0.000 1.106 6 Q CA -1.356 54.503 55.803 0.094 0.000 0.814 6 Q CB 1.834 30.635 28.738 0.105 0.000 1.425 6 Q HN 0.624 nan 8.270 nan 0.000 0.437 7 E N 0.717 120.968 120.200 0.086 0.000 2.373 7 E HA 0.016 4.366 4.350 -0.000 0.000 0.267 7 E C 0.261 176.895 176.600 0.057 0.000 1.032 7 E CA 0.237 56.675 56.400 0.064 0.000 0.889 7 E CB 0.981 30.717 29.700 0.059 0.000 0.984 7 E HN 0.759 nan 8.360 nan 0.000 0.425 8 S N 1.695 117.423 115.700 0.046 0.000 2.368 8 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 8 S C 0.896 175.521 174.600 0.042 0.000 1.029 8 S CA 0.612 58.836 58.200 0.040 0.000 0.988 8 S CB -0.066 63.157 63.200 0.037 0.000 0.838 8 S HN 0.837 nan 8.310 nan 0.000 0.462 12 T N 0.401 114.985 114.554 0.050 0.000 2.861 12 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 12 T C -0.617 174.106 174.700 0.039 0.000 1.003 12 T CA -0.505 61.635 62.100 0.068 0.000 0.977 12 T CB 2.203 71.128 68.868 0.095 0.000 0.996 12 T HN 0.679 nan 8.240 nan 0.000 0.448 13 T N 0.882 115.453 114.554 0.030 0.000 2.864 13 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 13 T C -0.816 173.882 174.700 -0.002 0.000 1.166 13 T CA -0.555 61.545 62.100 -0.000 0.000 1.007 13 T CB 1.457 70.304 68.868 -0.035 0.000 1.219 13 T HN 0.456 nan 8.240 nan 0.000 0.506 14 S N 3.097 118.788 115.700 -0.015 0.000 2.617 14 S HA 0.607 5.077 4.470 -0.000 0.000 0.283 14 S C -2.608 171.967 174.600 -0.042 0.000 1.189 14 S CA -1.058 57.128 58.200 -0.024 0.000 1.036 14 S CB 1.146 64.336 63.200 -0.017 0.000 1.014 14 S HN 0.629 nan 8.310 nan 0.000 0.522 15 P HA 0.180 nan 4.420 nan 0.000 0.266 15 P C 1.004 178.274 177.300 -0.050 0.000 1.195 15 P CA 1.101 64.168 63.100 -0.054 0.000 0.768 15 P CB 0.198 31.865 31.700 -0.056 0.000 0.838 16 G N 1.297 110.063 108.800 -0.057 0.000 2.267 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 16 G C 0.405 175.269 174.900 -0.061 0.000 0.998 16 G CA 0.398 45.465 45.100 -0.055 0.000 0.620 16 G HN 0.624 nan 8.290 nan 0.000 0.529 17 E N 0.360 120.524 120.200 -0.061 0.000 2.376 17 E HA 0.583 4.933 4.350 -0.000 0.000 0.254 17 E C -0.140 176.408 176.600 -0.086 0.000 1.213 17 E CA 0.245 56.608 56.400 -0.062 0.000 0.945 17 E CB 0.534 30.204 29.700 -0.050 0.000 1.057 17 E HN 0.082 nan 8.360 nan 0.000 0.479 18 T N 1.205 115.708 114.554 -0.085 0.000 2.807 18 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 18 T C -1.464 173.172 174.700 -0.108 0.000 0.993 18 T CA -0.560 61.475 62.100 -0.109 0.000 0.970 18 T CB 1.278 70.090 68.868 -0.094 0.000 0.950 18 T HN 0.272 nan 8.240 nan 0.000 0.441 19 V N 3.576 123.404 119.914 -0.144 0.000 2.876 19 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 19 V C -0.981 175.012 176.094 -0.169 0.000 1.085 19 V CA -0.285 61.934 62.300 -0.135 0.000 0.945 19 V CB 2.596 34.339 31.823 -0.134 0.000 1.017 19 V HN 0.925 nan 8.190 nan 0.000 0.428 20 T N 6.987 121.460 114.554 -0.134 0.000 2.848 20 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 20 T C -1.102 173.528 174.700 -0.117 0.000 0.995 20 T CA -0.279 61.733 62.100 -0.147 0.000 0.970 20 T CB 1.283 70.092 68.868 -0.099 0.000 0.976 20 T HN 0.454 nan 8.240 nan 0.000 0.441 21 L N 3.499 124.621 121.223 -0.169 0.000 2.317 21 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 21 L C 0.945 177.864 176.870 0.081 0.000 1.024 21 L CA -0.383 54.424 54.840 -0.056 0.000 0.810 21 L CB 1.628 43.623 42.059 -0.107 0.000 1.240 21 L HN 0.830 nan 8.230 nan 0.000 0.427 22 T N -1.430 113.245 114.554 0.202 0.000 2.950 22 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 22 T C -0.667 174.235 174.700 0.337 0.000 1.035 22 T CA -0.767 61.491 62.100 0.263 0.000 1.028 22 T CB 1.729 70.680 68.868 0.139 0.000 1.109 22 T HN 0.614 nan 8.240 nan 0.000 0.514 23 c N 2.813 121.578 118.600 0.275 0.000 2.446 23 c HA 0.780 5.350 4.570 -0.000 0.000 0.329 23 c C -0.461 173.681 174.090 0.086 0.000 1.166 23 c CA -0.686 55.725 56.329 0.136 0.000 1.341 23 c CB 0.002 42.532 42.510 0.034 0.000 1.970 23 c HN 1.210 nan 8.230 nan 0.000 0.452 24 R N 3.663 124.195 120.500 0.054 0.000 2.740 24 R HA 0.792 5.132 4.340 -0.000 0.000 0.282 24 R C -0.728 175.583 176.300 0.018 0.000 0.969 24 R CA -0.279 55.844 56.100 0.039 0.000 0.918 24 R CB 1.727 32.052 30.300 0.042 0.000 1.175 24 R HN 0.559 nan 8.270 nan 0.000 0.464 25 S N 0.528 116.234 115.700 0.008 0.000 2.541 25 S HA 0.112 4.582 4.470 -0.000 0.000 0.283 25 S C 0.581 175.182 174.600 0.001 0.000 1.196 25 S CA -0.573 57.624 58.200 -0.004 0.000 1.062 25 S CB 1.125 64.315 63.200 -0.017 0.000 1.009 25 S HN 0.727 nan 8.310 nan 0.000 0.502 26 S N 3.025 118.724 115.700 -0.001 0.000 2.859 26 S HA 0.352 4.822 4.470 -0.000 0.000 0.245 26 S C -0.168 174.430 174.600 -0.002 0.000 1.008 26 S CA -0.474 57.728 58.200 0.003 0.000 1.089 26 S CB -0.741 62.462 63.200 0.006 0.000 0.798 26 S HN 0.482 nan 8.310 nan 0.000 0.477 27 V N 0.538 120.453 119.914 0.002 0.000 2.777 27 V HA 0.617 4.737 4.120 -0.000 0.000 0.306 27 V C -0.123 175.964 176.094 -0.011 0.000 1.112 27 V CA -0.534 61.764 62.300 -0.003 0.000 0.917 27 V CB 1.890 33.723 31.823 0.018 0.000 1.018 27 V HN 0.492 nan 8.190 nan 0.000 0.426 28 T N 1.498 116.030 114.554 -0.036 0.000 2.910 28 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 28 T C 1.221 175.861 174.700 -0.101 0.000 1.050 28 T CA 0.404 62.472 62.100 -0.053 0.000 1.011 28 T CB 2.020 70.853 68.868 -0.057 0.000 1.195 28 T HN 0.682 nan 8.240 nan 0.000 0.540 29 T N 1.616 116.098 114.554 -0.120 0.000 2.803 29 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 29 T C 1.978 176.382 174.700 -0.494 0.000 1.052 29 T CA 2.057 64.038 62.100 -0.199 0.000 1.136 29 T CB -0.549 68.242 68.868 -0.129 0.000 0.864 29 T HN 0.766 nan 8.240 nan 0.000 0.467 30 S N 1.184 116.633 115.700 -0.419 0.000 2.603 30 S HA 0.010 4.480 4.470 -0.000 0.000 0.229 30 S C 1.429 175.766 174.600 -0.438 0.000 0.972 30 S CA 0.610 58.474 58.200 -0.560 0.000 0.935 30 S CB -0.516 62.575 63.200 -0.182 0.000 0.769 30 S HN 0.555 nan 8.310 nan 0.000 0.536 31 N N 0.128 118.661 118.700 -0.277 0.000 2.422 31 N HA 0.162 4.902 4.740 -0.000 0.000 0.181 31 N C -0.820 174.739 175.510 0.082 0.000 1.080 31 N CA -0.010 53.019 53.050 -0.036 0.000 0.893 31 N CB -0.366 38.099 38.487 -0.035 0.000 0.973 31 N HN 0.291 nan 8.380 nan 0.000 0.456 32 Y N -0.246 120.098 120.300 0.072 0.000 3.054 32 Y HA -0.289 4.261 4.550 -0.000 0.000 0.210 32 Y C 0.585 176.507 175.900 0.037 0.000 1.212 32 Y CA -0.310 57.815 58.100 0.042 0.000 1.118 32 Y CB -2.575 35.883 38.460 -0.004 0.000 1.292 32 Y HN 0.056 nan 8.280 nan 0.000 0.533 33 A N 0.517 123.412 122.820 0.126 0.000 2.598 33 A HA 0.318 4.638 4.320 -0.000 0.000 0.239 33 A C 0.862 178.516 177.584 0.116 0.000 1.032 33 A CA 1.364 53.447 52.037 0.077 0.000 0.760 33 A CB 0.233 19.303 19.000 0.118 0.000 0.946 33 A HN 0.534 nan 8.150 nan 0.000 0.512 34 T N 2.113 116.659 114.554 -0.013 0.000 2.903 34 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 34 T C -1.543 173.123 174.700 -0.057 0.000 1.093 34 T CA -0.386 61.764 62.100 0.084 0.000 1.002 34 T CB 0.476 69.384 68.868 0.067 0.000 1.127 34 T HN 0.610 nan 8.240 nan 0.000 0.488 35 W N 2.203 123.609 121.300 0.176 0.000 2.819 35 W HA 0.727 5.387 4.660 -0.000 0.000 0.337 35 W C -1.098 175.571 176.519 0.249 0.000 1.077 35 W CA -0.613 56.876 57.345 0.241 0.000 1.226 35 W CB 1.777 31.380 29.460 0.238 0.000 1.419 35 W HN 0.420 nan 8.180 nan 0.000 0.502 36 V N 2.303 122.537 119.914 0.534 0.000 2.656 36 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 36 V C -0.509 175.828 176.094 0.406 0.000 1.051 36 V CA -1.201 61.353 62.300 0.423 0.000 0.893 36 V CB 1.690 33.757 31.823 0.407 0.000 0.999 36 V HN 0.533 nan 8.190 nan 0.000 0.426 37 Q N 3.040 122.966 119.800 0.211 0.000 2.293 37 Q HA 0.486 4.826 4.340 -0.000 0.000 0.261 37 Q C -0.769 175.197 176.000 -0.057 0.000 0.960 37 Q CA -0.440 55.316 55.803 -0.079 0.000 0.882 37 Q CB 1.789 30.417 28.738 -0.185 0.000 1.275 37 Q HN 0.848 nan 8.270 nan 0.000 0.445 38 E N 4.168 124.273 120.200 -0.159 0.000 2.165 38 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 38 E C -1.117 175.305 176.600 -0.297 0.000 0.889 38 E CA -0.558 55.653 56.400 -0.316 0.000 0.756 38 E CB 1.002 30.582 29.700 -0.200 0.000 1.131 38 E HN 0.425 nan 8.360 nan 0.000 0.411 39 K N 4.011 124.225 120.400 -0.309 0.000 2.166 39 K HA 0.435 4.755 4.320 -0.000 0.000 0.245 39 K C -2.517 173.957 176.600 -0.209 0.000 0.967 39 K CA -2.174 53.991 56.287 -0.203 0.000 0.863 39 K CB 1.234 33.643 32.500 -0.151 0.000 1.107 39 K HN 0.391 nan 8.250 nan 0.000 0.436 40 P HA -0.094 nan 4.420 nan 0.000 0.264 40 P C -0.422 176.755 177.300 -0.206 0.000 1.179 40 P CA 0.989 64.001 63.100 -0.147 0.000 0.763 40 P CB 0.217 31.857 31.700 -0.100 0.000 0.806 41 D N 1.715 121.925 120.400 -0.317 0.000 3.062 41 D HA -0.163 4.477 4.640 -0.000 0.000 0.216 41 D C -0.549 175.492 176.300 -0.431 0.000 1.097 41 D CA 0.433 54.169 54.000 -0.441 0.000 0.858 41 D CB -2.082 38.582 40.800 -0.227 0.000 1.092 41 D HN 0.584 nan 8.370 nan 0.000 0.438 42 H N -1.882 117.101 119.070 -0.145 0.000 2.677 42 H HA -0.203 4.353 4.556 -0.000 0.000 0.321 42 H C -0.048 175.119 175.328 -0.268 0.000 1.171 42 H CA 1.196 57.124 56.048 -0.201 0.000 1.139 42 H CB -2.074 27.754 29.762 0.110 0.000 1.515 42 H HN 0.442 nan 8.280 nan 0.000 0.423 43 L N 1.232 122.240 121.223 -0.358 0.000 2.277 43 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 43 L C 0.289 176.951 176.870 -0.347 0.000 1.028 43 L CA -0.413 54.306 54.840 -0.202 0.000 0.835 43 L CB 0.353 42.336 42.059 -0.126 0.000 1.215 43 L HN -0.052 nan 8.230 nan 0.000 0.425 44 F N 1.004 120.962 119.950 0.013 0.000 2.425 44 F HA 0.606 5.133 4.527 -0.000 0.000 0.331 44 F C 0.636 176.441 175.800 0.009 0.000 1.085 44 F CA -0.500 57.505 58.000 0.009 0.000 1.028 44 F CB 2.003 40.996 39.000 -0.011 0.000 1.177 44 F HN 0.211 nan 8.300 nan 0.000 0.487 45 T N 0.882 115.548 114.554 0.186 0.000 2.952 45 T HA 0.526 4.876 4.350 -0.000 0.000 0.305 45 T C -0.137 174.639 174.700 0.126 0.000 1.064 45 T CA -0.955 61.210 62.100 0.108 0.000 1.008 45 T CB 1.688 70.574 68.868 0.030 0.000 1.078 45 T HN 0.888 nan 8.240 nan 0.000 0.459 46 G N 1.420 110.285 108.800 0.108 0.000 2.380 46 G HA2 0.520 4.480 3.960 -0.000 0.000 0.262 46 G HA3 0.520 4.480 3.960 -0.000 0.000 0.262 46 G C 0.464 175.417 174.900 0.088 0.000 1.243 46 G CA -0.401 44.774 45.100 0.125 0.000 0.865 46 G HN 0.726 nan 8.290 nan 0.000 0.513 47 L N 2.026 123.329 121.223 0.134 0.000 2.433 47 L HA 0.381 4.721 4.340 -0.000 0.000 0.200 47 L C 0.304 177.235 176.870 0.101 0.000 1.059 47 L CA 0.305 55.180 54.840 0.059 0.000 0.835 47 L CB 0.069 42.165 42.059 0.062 0.000 1.076 47 L HN 0.306 nan 8.230 nan 0.000 0.481 48 I N -0.232 120.471 120.570 0.222 0.000 2.608 48 I HA 0.561 4.730 4.170 -0.000 0.000 0.295 48 I C -0.158 176.102 176.117 0.238 0.000 1.049 48 I CA -0.288 61.152 61.300 0.233 0.000 1.063 48 I CB 1.544 39.732 38.000 0.313 0.000 1.248 48 I HN -0.024 nan 8.210 nan 0.000 0.424 49 G N 1.469 110.372 108.800 0.171 0.000 2.619 49 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 49 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 49 G C 0.272 175.259 174.900 0.145 0.000 1.334 49 G CA -0.285 44.896 45.100 0.136 0.000 0.934 49 G HN 1.025 nan 8.290 nan 0.000 0.476 50 G N -0.365 108.532 108.800 0.162 0.000 2.341 50 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.292 50 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.292 50 G C 1.121 176.134 174.900 0.187 0.000 1.021 50 G CA 1.405 46.636 45.100 0.217 0.000 0.905 50 G HN 2.014 nan 8.290 nan 0.000 0.508 51 T N -1.535 113.139 114.554 0.200 0.000 12.655 51 T HA -0.382 3.968 4.350 -0.000 0.000 0.417 51 T C 1.426 176.236 174.700 0.183 0.000 1.457 51 T CA 2.591 64.808 62.100 0.195 0.000 2.398 51 T CB -1.173 67.771 68.868 0.128 0.000 2.819 51 T HN 1.825 nan 8.240 nan 0.000 0.750 52 N N 0.847 119.628 118.700 0.134 0.000 2.305 52 N HA 0.192 4.932 4.740 -0.000 0.000 0.248 52 N C -0.751 174.810 175.510 0.086 0.000 1.290 52 N CA -0.305 52.804 53.050 0.099 0.000 0.873 52 N CB 0.548 39.078 38.487 0.072 0.000 1.261 52 N HN 0.410 nan 8.380 nan 0.000 0.504 53 K N 0.964 121.423 120.400 0.098 0.000 2.265 53 K HA 0.369 4.689 4.320 -0.000 0.000 0.267 53 K C -0.202 176.445 176.600 0.079 0.000 0.994 53 K CA -0.527 55.806 56.287 0.077 0.000 0.860 53 K CB 2.200 34.741 32.500 0.068 0.000 1.099 53 K HN 0.007 nan 8.250 nan 0.000 0.448 54 R N 1.360 121.899 120.500 0.064 0.000 2.543 54 R HA 0.228 4.568 4.340 -0.000 0.000 0.277 54 R C -0.089 176.236 176.300 0.042 0.000 1.074 54 R CA -0.204 55.931 56.100 0.057 0.000 1.076 54 R CB 0.901 31.233 30.300 0.055 0.000 0.993 54 R HN 0.670 nan 8.270 nan 0.000 0.459 55 A N 5.038 127.878 122.820 0.033 0.000 2.351 55 A HA 0.346 4.665 4.320 -0.000 0.000 0.257 55 A C -2.027 175.563 177.584 0.011 0.000 1.087 55 A CA -1.429 50.622 52.037 0.023 0.000 0.798 55 A CB -0.040 18.974 19.000 0.023 0.000 1.033 55 A HN 0.531 nan 8.150 nan 0.000 0.488 56 P HA 0.179 nan 4.420 nan 0.000 0.265 56 P C 0.758 178.058 177.300 0.001 0.000 1.193 56 P CA 1.465 64.569 63.100 0.007 0.000 0.765 56 P CB 0.766 32.470 31.700 0.006 0.000 0.823 57 G N 1.318 110.119 108.800 0.003 0.000 2.176 57 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.253 57 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.253 57 G C -0.107 174.787 174.900 -0.010 0.000 0.979 57 G CA -0.074 45.026 45.100 -0.001 0.000 0.641 57 G HN 0.559 nan 8.290 nan 0.000 0.530 58 V N 3.464 123.368 119.914 -0.016 0.000 2.383 58 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 58 V C -1.065 175.052 176.094 0.038 0.000 1.036 58 V CA -1.495 60.778 62.300 -0.045 0.000 0.889 58 V CB 1.400 33.163 31.823 -0.099 0.000 0.985 58 V HN 0.266 nan 8.190 nan 0.000 0.459 59 P HA 0.007 nan 4.420 nan 0.000 0.266 59 P C 0.627 178.049 177.300 0.202 0.000 1.193 59 P CA 0.027 63.225 63.100 0.163 0.000 0.770 59 P CB 0.901 32.733 31.700 0.220 0.000 0.836 60 A N 3.350 126.241 122.820 0.118 0.000 2.225 60 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 60 A C 2.217 179.845 177.584 0.073 0.000 1.164 60 A CA 1.202 53.292 52.037 0.088 0.000 0.710 60 A CB -0.953 18.075 19.000 0.046 0.000 0.780 60 A HN 0.673 nan 8.150 nan 0.000 0.473 61 R N -1.373 119.172 120.500 0.076 0.000 2.189 61 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 61 R C -0.596 175.593 176.300 -0.184 0.000 1.092 61 R CA 0.524 56.580 56.100 -0.073 0.000 0.989 61 R CB -0.214 30.008 30.300 -0.131 0.000 0.876 61 R HN 0.335 nan 8.270 nan 0.000 0.457 62 F N 0.971 120.893 119.950 -0.048 0.000 2.404 62 F HA 0.316 4.843 4.527 0.000 0.000 0.339 62 F C 0.200 175.954 175.800 -0.075 0.000 1.105 62 F CA -0.230 57.724 58.000 -0.077 0.000 1.087 62 F CB 1.875 40.848 39.000 -0.045 0.000 1.143 62 F HN 0.033 nan 8.300 nan 0.000 0.491 63 S N 1.008 116.734 115.700 0.044 0.000 2.550 63 S HA 0.884 5.354 4.470 -0.000 0.000 0.270 63 S C -0.810 173.753 174.600 -0.062 0.000 1.145 63 S CA -0.805 57.397 58.200 0.004 0.000 0.852 63 S CB 1.554 64.743 63.200 -0.018 0.000 1.119 63 S HN 0.953 nan 8.310 nan 0.000 0.465 64 G N 0.268 109.056 108.800 -0.021 0.000 2.537 64 G HA2 0.868 4.828 3.960 -0.000 0.000 0.308 64 G HA3 0.868 4.828 3.960 -0.000 0.000 0.308 64 G C -0.653 174.265 174.900 0.030 0.000 1.237 64 G CA -0.400 44.689 45.100 -0.020 0.000 0.968 64 G HN 1.928 nan 8.290 nan 0.000 0.481 65 S N -1.143 114.592 115.700 0.059 0.000 2.663 65 S HA 0.478 4.948 4.470 -0.000 0.000 0.264 65 S C -1.551 173.097 174.600 0.081 0.000 1.112 65 S CA -0.922 57.314 58.200 0.059 0.000 0.823 65 S CB 0.651 63.866 63.200 0.024 0.000 1.111 65 S HN 0.648 nan 8.310 nan 0.000 0.476 66 L N 1.165 122.425 121.223 0.061 0.000 2.296 66 L HA 0.637 4.977 4.340 -0.000 0.000 0.286 66 L C -0.989 175.907 176.870 0.043 0.000 1.023 66 L CA -0.672 54.205 54.840 0.061 0.000 0.812 66 L CB 1.162 43.248 42.059 0.045 0.000 1.223 66 L HN 0.593 nan 8.230 nan 0.000 0.421 67 I N 2.869 123.467 120.570 0.047 0.000 2.439 67 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 67 I C 0.880 177.017 176.117 0.033 0.000 1.021 67 I CA -0.283 61.036 61.300 0.032 0.000 1.091 67 I CB 1.597 39.614 38.000 0.029 0.000 1.242 67 I HN 0.846 nan 8.210 nan 0.000 0.439 68 G N 5.815 114.629 108.800 0.023 0.000 2.591 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.298 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.298 68 G C 0.150 175.064 174.900 0.023 0.000 1.195 68 G CA 0.701 45.814 45.100 0.021 0.000 0.989 68 G HN 0.655 nan 8.290 nan 0.000 0.551 69 D N 1.562 121.977 120.400 0.025 0.000 2.363 69 D HA 0.335 4.975 4.640 -0.000 0.000 0.214 69 D C 1.370 177.690 176.300 0.033 0.000 1.093 69 D CA 0.277 54.291 54.000 0.023 0.000 0.837 69 D CB 0.293 41.104 40.800 0.018 0.000 0.948 69 D HN 0.483 nan 8.370 nan 0.000 0.507 70 R N 0.256 120.785 120.500 0.048 0.000 2.902 70 R HA 0.819 5.159 4.340 -0.000 0.000 0.258 70 R C -0.543 175.818 176.300 0.102 0.000 1.071 70 R CA -1.036 55.108 56.100 0.073 0.000 1.024 70 R CB 1.556 31.907 30.300 0.085 0.000 1.184 70 R HN -0.054 nan 8.270 nan 0.000 0.492 71 A N 0.628 123.538 122.820 0.151 0.000 2.295 71 A HA 0.815 5.135 4.320 -0.000 0.000 0.318 71 A C -0.861 176.930 177.584 0.345 0.000 1.134 71 A CA -0.369 51.807 52.037 0.231 0.000 0.827 71 A CB 1.218 20.366 19.000 0.246 0.000 1.136 71 A HN 0.726 nan 8.150 nan 0.000 0.493 72 A N 0.415 123.427 122.820 0.321 0.000 2.539 72 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 72 A C -1.597 175.891 177.584 -0.161 0.000 1.073 72 A CA -0.424 51.714 52.037 0.168 0.000 0.700 72 A CB 1.366 20.395 19.000 0.048 0.000 1.296 72 A HN 1.667 nan 8.150 nan 0.000 0.405 73 L N 0.987 121.851 121.223 -0.597 0.000 2.349 73 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 73 L C -0.538 176.041 176.870 -0.486 0.000 0.996 73 L CA 0.345 54.663 54.840 -0.869 0.000 0.825 73 L CB 1.905 42.918 42.059 -1.743 0.000 1.243 73 L HN 0.643 nan 8.230 nan 0.000 0.412 74 T N 6.432 120.789 114.554 -0.327 0.000 2.797 74 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 74 T C -0.311 174.203 174.700 -0.309 0.000 0.991 74 T CA -0.139 61.803 62.100 -0.263 0.000 0.979 74 T CB 0.863 69.628 68.868 -0.171 0.000 0.943 74 T HN 0.416 nan 8.240 nan 0.000 0.444 75 I N 3.591 123.941 120.570 -0.366 0.000 2.389 75 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 75 I C 0.584 176.498 176.117 -0.338 0.000 0.999 75 I CA -0.838 60.158 61.300 -0.507 0.000 1.129 75 I CB 1.895 39.505 38.000 -0.649 0.000 1.288 75 I HN 0.617 nan 8.210 nan 0.000 0.444 76 T N 1.141 115.517 114.554 -0.297 0.000 2.859 76 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 76 T C 0.721 175.315 174.700 -0.176 0.000 1.005 76 T CA -0.228 61.758 62.100 -0.191 0.000 1.025 76 T CB 1.704 70.491 68.868 -0.135 0.000 0.977 76 T HN 1.056 nan 8.240 nan 0.000 0.458 77 G N 1.436 110.158 108.800 -0.129 0.000 2.350 77 G HA2 0.127 4.087 3.960 -0.000 0.000 0.298 77 G HA3 0.127 4.087 3.960 -0.000 0.000 0.298 77 G C 0.410 175.238 174.900 -0.120 0.000 1.037 77 G CA -0.148 44.891 45.100 -0.103 0.000 1.074 77 G HN 1.612 nan 8.290 nan 0.000 0.511 78 A N -0.339 122.399 122.820 -0.136 0.000 2.603 78 A HA 0.439 4.759 4.320 -0.000 0.000 0.235 78 A C 0.739 178.273 177.584 -0.085 0.000 1.035 78 A CA 1.018 52.974 52.037 -0.135 0.000 0.755 78 A CB 0.242 19.171 19.000 -0.117 0.000 0.954 78 A HN 0.788 nan 8.150 nan 0.000 0.511 79 Q N 0.202 119.965 119.800 -0.062 0.000 2.416 79 Q HA 0.407 4.747 4.340 -0.000 0.000 0.279 79 Q C 1.274 177.263 176.000 -0.017 0.000 1.101 79 Q CA -0.093 55.690 55.803 -0.033 0.000 0.830 79 Q CB 1.536 30.267 28.738 -0.012 0.000 1.402 79 Q HN 0.920 nan 8.270 nan 0.000 0.445 80 T N -2.286 112.252 114.554 -0.027 0.000 2.849 80 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 80 T C 1.081 175.779 174.700 -0.004 0.000 1.066 80 T CA 1.602 63.682 62.100 -0.034 0.000 1.130 80 T CB -0.017 68.816 68.868 -0.058 0.000 0.864 80 T HN 0.541 nan 8.240 nan 0.000 0.481 81 E N 1.182 121.392 120.200 0.016 0.000 2.409 81 E HA -0.033 4.316 4.350 -0.000 0.000 0.198 81 E C 1.418 178.076 176.600 0.098 0.000 1.024 81 E CA 0.749 57.174 56.400 0.042 0.000 0.861 81 E CB -0.125 29.605 29.700 0.049 0.000 0.788 81 E HN 0.593 nan 8.360 nan 0.000 0.521 82 D N 0.429 120.901 120.400 0.120 0.000 2.349 82 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 82 D C -0.263 176.185 176.300 0.246 0.000 1.016 82 D CA 0.214 54.354 54.000 0.233 0.000 0.870 82 D CB 0.006 40.900 40.800 0.156 0.000 0.917 82 D HN 0.266 nan 8.370 nan 0.000 0.524 83 E N 0.749 121.026 120.200 0.128 0.000 2.415 83 E HA 0.348 4.698 4.350 -0.000 0.000 0.260 83 E C 0.043 176.700 176.600 0.096 0.000 1.016 83 E CA 0.013 56.480 56.400 0.112 0.000 0.924 83 E CB 0.764 30.483 29.700 0.032 0.000 0.961 83 E HN 0.139 nan 8.360 nan 0.000 0.459 84 A N 3.234 126.126 122.820 0.120 0.000 2.375 84 A HA 0.448 4.768 4.320 -0.000 0.000 0.299 84 A C -1.599 175.957 177.584 -0.046 0.000 1.044 84 A CA -0.843 51.165 52.037 -0.049 0.000 0.585 84 A CB 0.684 19.532 19.000 -0.253 0.000 1.438 84 A HN 0.437 nan 8.150 nan 0.000 0.574 85 I N 0.679 121.130 120.570 -0.198 0.000 2.378 85 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 85 I C -1.479 174.453 176.117 -0.308 0.000 0.992 85 I CA -0.392 60.821 61.300 -0.146 0.000 1.154 85 I CB 1.462 39.401 38.000 -0.102 0.000 1.315 85 I HN 0.561 nan 8.210 nan 0.000 0.448 86 Y N 5.701 125.965 120.300 -0.061 0.000 2.331 86 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 86 Y C -0.443 175.444 175.900 -0.022 0.000 0.992 86 Y CA -0.588 57.587 58.100 0.125 0.000 1.121 86 Y CB 1.156 39.793 38.460 0.295 0.000 1.184 86 Y HN 0.293 nan 8.280 nan 0.000 0.469 87 F N 2.109 122.302 119.950 0.406 0.000 2.450 87 F HA 0.571 5.098 4.527 -0.000 0.000 0.332 87 F C 0.141 176.005 175.800 0.108 0.000 1.093 87 F CA -0.837 57.313 58.000 0.251 0.000 1.003 87 F CB 1.263 40.370 39.000 0.180 0.000 1.151 87 F HN 0.488 nan 8.300 nan 0.000 0.474 88 c N 2.685 121.272 118.600 -0.021 0.000 2.562 88 c HA 0.981 5.551 4.570 -0.000 0.000 0.332 88 c C -0.704 173.281 174.090 -0.174 0.000 1.201 88 c CA -0.249 55.693 56.329 -0.645 0.000 1.803 88 c CB 0.417 42.200 42.510 -1.213 0.000 2.328 88 c HN 1.018 nan 8.230 nan 0.000 0.500 89 A N 4.377 127.022 122.820 -0.292 0.000 2.547 89 A HA 0.791 5.111 4.320 -0.000 0.000 0.297 89 A C -1.713 175.746 177.584 -0.207 0.000 1.056 89 A CA -0.456 51.421 52.037 -0.267 0.000 0.688 89 A CB 0.907 19.573 19.000 -0.557 0.000 1.282 89 A HN 0.933 nan 8.150 nan 0.000 0.400 90 L N 1.689 122.815 121.223 -0.161 0.000 2.362 90 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 90 L C -0.410 176.449 176.870 -0.017 0.000 1.002 90 L CA -0.542 54.259 54.840 -0.065 0.000 0.818 90 L CB 1.938 43.951 42.059 -0.078 0.000 1.298 90 L HN 0.865 nan 8.230 nan 0.000 0.420 91 W N 3.645 124.872 121.300 -0.122 0.000 2.316 91 W HA 0.184 4.844 4.660 -0.000 0.000 0.311 91 W C -0.392 176.033 176.519 -0.157 0.000 1.217 91 W CA -0.160 57.113 57.345 -0.120 0.000 1.199 91 W CB 1.327 30.808 29.460 0.035 0.000 1.202 91 W HN 0.518 nan 8.180 nan 0.000 0.528 92 N N 3.803 121.934 118.700 -0.948 0.000 2.990 92 N HA 0.123 4.863 4.740 -0.000 0.000 0.288 92 N C 0.284 175.241 175.510 -0.921 0.000 1.624 92 N CA 0.234 52.790 53.050 -0.823 0.000 0.961 92 N CB 0.381 38.348 38.487 -0.866 0.000 1.259 92 N HN 0.546 nan 8.380 nan 0.000 0.489 93 S N 0.895 116.072 115.700 -0.871 0.000 1.706 93 S HA -0.339 4.131 4.470 -0.000 0.000 0.229 93 S C 0.689 175.044 174.600 -0.408 0.000 0.861 93 S CA 2.208 60.156 58.200 -0.421 0.000 1.488 93 S CB -1.102 61.994 63.200 -0.174 0.000 1.943 93 S HN 0.844 nan 8.310 nan 0.000 0.533 94 N N 1.354 119.703 118.700 -0.585 0.000 2.167 94 N HA 0.309 5.049 4.740 -0.000 0.000 0.234 94 N C -0.447 174.848 175.510 -0.358 0.000 1.312 94 N CA 0.362 53.258 53.050 -0.257 0.000 0.861 94 N CB 0.148 38.635 38.487 0.000 0.000 1.217 94 N HN 0.921 nan 8.380 nan 0.000 0.504 95 H N -2.651 115.726 119.070 -1.155 0.000 3.064 95 H HA 0.556 5.112 4.556 -0.000 0.000 0.352 95 H C -1.882 173.069 175.328 -0.629 0.000 1.260 95 H CA -1.271 54.409 56.048 -0.613 0.000 1.160 95 H CB 0.751 30.343 29.762 -0.284 0.000 1.879 95 H HN 0.027 nan 8.280 nan 0.000 0.544 96 L N 2.171 123.333 121.223 -0.102 0.000 2.325 96 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 96 L C -1.195 175.553 176.870 -0.203 0.000 1.054 96 L CA -0.642 54.149 54.840 -0.082 0.000 0.804 96 L CB 1.657 43.736 42.059 0.033 0.000 1.200 96 L HN 0.661 nan 8.230 nan 0.000 0.436 97 V N 4.945 124.700 119.914 -0.266 0.000 2.483 97 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 97 V C -0.454 175.527 176.094 -0.188 0.000 1.027 97 V CA -0.506 61.697 62.300 -0.162 0.000 0.855 97 V CB 1.336 33.096 31.823 -0.106 0.000 0.995 97 V HN 0.512 nan 8.190 nan 0.000 0.424 98 F N 2.358 122.305 119.950 -0.004 0.000 2.371 98 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 98 F C 1.225 177.052 175.800 0.045 0.000 1.107 98 F CA 0.316 58.322 58.000 0.010 0.000 1.137 98 F CB 1.147 40.141 39.000 -0.011 0.000 1.214 98 F HN 0.582 nan 8.300 nan 0.000 0.536 99 G N 0.284 109.271 108.800 0.311 0.000 2.543 99 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 99 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 99 G C 0.922 176.007 174.900 0.309 0.000 1.310 99 G CA -0.326 44.897 45.100 0.206 0.000 1.025 99 G HN 0.885 nan 8.290 nan 0.000 0.502 100 G N -1.614 107.311 108.800 0.209 0.000 2.813 100 G HA2 0.471 4.431 3.960 -0.000 0.000 0.209 100 G HA3 0.471 4.431 3.960 -0.000 0.000 0.209 100 G C 0.965 175.967 174.900 0.170 0.000 1.150 100 G CA 0.952 46.187 45.100 0.225 0.000 0.785 100 G HN 1.953 nan 8.290 nan 0.000 0.535 101 G N -1.463 107.311 108.800 -0.045 0.000 2.721 101 G HA2 0.104 4.064 3.960 -0.000 0.000 0.686 101 G HA3 0.104 4.064 3.960 -0.000 0.000 0.686 101 G C -0.522 174.223 174.900 -0.258 0.000 1.236 101 G CA -0.353 44.350 45.100 -0.662 0.000 0.786 101 G HN 0.593 nan 8.290 nan 0.000 0.616 102 T N 1.945 116.401 114.554 -0.163 0.000 2.824 102 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 102 T C 0.251 174.987 174.700 0.060 0.000 0.993 102 T CA -0.613 61.497 62.100 0.018 0.000 0.967 102 T CB 1.754 70.697 68.868 0.125 0.000 0.960 102 T HN 0.711 nan 8.240 nan 0.000 0.441 103 K N 3.293 123.729 120.400 0.060 0.000 2.262 103 K HA 0.445 4.765 4.320 -0.000 0.000 0.282 103 K C -0.827 175.854 176.600 0.136 0.000 1.066 103 K CA -0.726 55.618 56.287 0.095 0.000 0.901 103 K CB 0.340 32.886 32.500 0.076 0.000 1.089 103 K HN 0.348 nan 8.250 nan 0.000 0.476 104 L N 4.478 125.821 121.223 0.200 0.000 2.257 104 L HA 0.310 4.650 4.340 -0.000 0.000 0.290 104 L C -0.679 176.284 176.870 0.156 0.000 1.044 104 L CA 0.133 55.075 54.840 0.171 0.000 0.810 104 L CB 1.194 43.376 42.059 0.205 0.000 1.193 104 L HN 0.697 nan 8.230 nan 0.000 0.425 105 E N 5.392 125.673 120.200 0.135 0.000 2.179 105 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 105 E C -1.268 175.399 176.600 0.112 0.000 0.945 105 E CA -0.849 55.646 56.400 0.159 0.000 0.792 105 E CB 1.203 31.042 29.700 0.231 0.000 1.125 105 E HN 0.516 nan 8.360 nan 0.000 0.397 106 I N 4.684 125.295 120.570 0.068 0.000 2.321 106 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 106 I C 0.508 176.598 176.117 -0.045 0.000 0.998 106 I CA -0.685 60.617 61.300 0.003 0.000 1.227 106 I CB 0.918 38.894 38.000 -0.040 0.000 1.368 106 I HN 0.526 nan 8.210 nan 0.000 0.466 107 K N 7.642 128.034 120.400 -0.015 0.000 2.382 107 K HA 0.205 4.525 4.320 -0.000 0.000 0.275 107 K C -0.148 176.290 176.600 -0.268 0.000 1.009 107 K CA 0.033 56.285 56.287 -0.059 0.000 0.970 107 K CB 0.944 33.483 32.500 0.065 0.000 0.934 107 K HN 0.830 nan 8.250 nan 0.000 0.479 108 R N -0.389 119.781 120.500 -0.550 0.000 2.846 108 R HA 0.353 4.693 4.340 -0.000 0.000 0.263 108 R C -0.802 175.351 176.300 -0.246 0.000 1.080 108 R CA -0.857 54.989 56.100 -0.423 0.000 0.961 108 R CB -0.218 29.759 30.300 -0.539 0.000 1.231 108 R HN 0.554 nan 8.270 nan 0.000 0.465 109 T N -0.837 113.653 114.554 -0.106 0.000 2.930 109 T HA 0.268 4.618 4.350 -0.000 0.000 0.306 109 T C 0.549 175.326 174.700 0.127 0.000 1.045 109 T CA -0.800 61.314 62.100 0.023 0.000 1.134 109 T CB 0.725 69.604 68.868 0.017 0.000 0.961 109 T HN 0.375 nan 8.240 nan 0.000 0.545 110 V N 2.360 122.401 119.914 0.212 0.000 2.681 110 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 110 V C 0.842 177.076 176.094 0.233 0.000 1.077 110 V CA 0.447 62.927 62.300 0.300 0.000 1.224 110 V CB -0.711 31.248 31.823 0.228 0.000 0.879 110 V HN 1.237 nan 8.190 nan 0.000 0.494 111 A N 4.992 127.984 122.820 0.288 0.000 2.357 111 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 111 A C 0.079 177.719 177.584 0.093 0.000 1.121 111 A CA -0.140 52.000 52.037 0.171 0.000 0.742 111 A CB 1.150 20.243 19.000 0.155 0.000 1.181 111 A HN 1.336 nan 8.150 nan 0.000 0.454 112 A N 4.345 127.172 122.820 0.011 0.000 2.407 112 A HA 0.710 5.030 4.320 -0.000 0.000 0.248 112 A C -2.161 175.362 177.584 -0.102 0.000 1.082 112 A CA -1.158 50.794 52.037 -0.141 0.000 0.785 112 A CB -0.224 18.744 19.000 -0.053 0.000 1.020 112 A HN 0.620 nan 8.150 nan 0.000 0.489 113 P HA 0.241 nan 4.420 nan 0.000 0.281 113 P C -0.526 176.767 177.300 -0.012 0.000 1.249 113 P CA -0.317 62.776 63.100 -0.013 0.000 0.810 113 P CB 1.180 32.792 31.700 -0.146 0.000 1.008 114 S N 0.641 116.392 115.700 0.086 0.000 2.452 114 S HA 0.319 4.789 4.470 -0.000 0.000 0.284 114 S C 0.044 174.643 174.600 -0.003 0.000 1.171 114 S CA -0.508 57.705 58.200 0.022 0.000 1.064 114 S CB 0.154 63.493 63.200 0.231 0.000 0.967 114 S HN 0.166 nan 8.310 nan 0.000 0.484 115 V N 5.230 124.985 119.914 -0.265 0.000 2.472 115 V HA 0.606 4.726 4.120 -0.000 0.000 0.290 115 V C -0.816 174.988 176.094 -0.483 0.000 1.037 115 V CA -0.541 61.638 62.300 -0.202 0.000 0.908 115 V CB 0.741 32.454 31.823 -0.183 0.000 0.985 115 V HN 0.723 nan 8.190 nan 0.000 0.454 116 F N 4.010 123.891 119.950 -0.116 0.000 2.565 116 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 116 F C -0.268 175.335 175.800 -0.328 0.000 1.091 116 F CA -0.690 57.156 58.000 -0.255 0.000 0.915 116 F CB 1.945 40.738 39.000 -0.346 0.000 1.208 116 F HN 0.325 nan 8.300 nan 0.000 0.453 117 I N 2.643 123.091 120.570 -0.203 0.000 2.509 117 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 117 I C -1.766 174.203 176.117 -0.247 0.000 1.020 117 I CA -0.671 60.596 61.300 -0.055 0.000 1.088 117 I CB 1.218 39.337 38.000 0.198 0.000 1.267 117 I HN 0.422 nan 8.210 nan 0.000 0.430 118 F N 8.331 128.413 119.950 0.220 0.000 2.427 118 F HA 0.538 5.065 4.527 -0.000 0.000 0.348 118 F C -2.143 173.623 175.800 -0.056 0.000 1.125 118 F CA -2.294 55.737 58.000 0.052 0.000 0.989 118 F CB 1.298 40.327 39.000 0.050 0.000 1.165 118 F HN 0.253 nan 8.300 nan 0.000 0.442 119 P HA 0.202 nan 4.420 nan 0.000 0.276 119 P C -2.668 174.517 177.300 -0.192 0.000 1.244 119 P CA -1.560 61.257 63.100 -0.471 0.000 0.801 119 P CB 0.575 31.628 31.700 -1.079 0.000 1.006 120 P HA 0.023 nan 4.420 nan 0.000 0.271 120 P C 0.189 177.382 177.300 -0.178 0.000 1.216 120 P CA 0.131 63.088 63.100 -0.238 0.000 0.776 120 P CB 0.375 31.816 31.700 -0.432 0.000 0.881 121 S N 1.262 116.884 115.700 -0.130 0.000 2.603 121 S HA 0.101 4.571 4.470 -0.000 0.000 0.268 121 S C 0.904 175.457 174.600 -0.079 0.000 1.317 121 S CA -0.451 57.696 58.200 -0.089 0.000 1.012 121 S CB 0.471 63.627 63.200 -0.075 0.000 0.926 121 S HN 0.391 nan 8.310 nan 0.000 0.539 122 D N 1.209 121.582 120.400 -0.045 0.000 2.144 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 122 D C 1.758 178.039 176.300 -0.032 0.000 0.978 122 D CA 1.390 55.375 54.000 -0.026 0.000 0.833 122 D CB -0.236 40.560 40.800 -0.006 0.000 0.961 122 D HN 0.777 nan 8.370 nan 0.000 0.470 123 E N 0.892 121.070 120.200 -0.036 0.000 2.070 123 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 123 E C 2.130 178.704 176.600 -0.043 0.000 1.004 123 E CA 0.846 57.225 56.400 -0.035 0.000 0.805 123 E CB -0.147 29.531 29.700 -0.037 0.000 0.744 123 E HN 0.312 nan 8.360 nan 0.000 0.451 124 Q N 0.700 120.463 119.800 -0.061 0.000 2.119 124 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 124 Q C 2.312 178.269 176.000 -0.072 0.000 0.972 124 Q CA 0.781 56.541 55.803 -0.072 0.000 0.847 124 Q CB 0.019 28.697 28.738 -0.099 0.000 0.903 124 Q HN 0.318 nan 8.270 nan 0.000 0.433 125 L N 0.686 121.864 121.223 -0.076 0.000 2.079 125 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 125 L C 2.377 179.233 176.870 -0.024 0.000 1.081 125 L CA 0.912 55.718 54.840 -0.056 0.000 0.752 125 L CB -0.414 41.627 42.059 -0.030 0.000 0.896 125 L HN 0.067 nan 8.230 nan 0.000 0.433 126 K N 0.167 120.555 120.400 -0.020 0.000 2.280 126 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 126 K C 2.180 178.772 176.600 -0.013 0.000 1.047 126 K CA 1.473 57.754 56.287 -0.010 0.000 0.942 126 K CB -0.380 32.114 32.500 -0.010 0.000 0.739 126 K HN 0.452 nan 8.250 nan 0.000 0.457 127 S N -1.287 114.400 115.700 -0.022 0.000 2.562 127 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 127 S C 1.387 175.976 174.600 -0.018 0.000 0.975 127 S CA 0.655 58.842 58.200 -0.021 0.000 0.918 127 S CB 0.139 63.322 63.200 -0.029 0.000 0.772 127 S HN 0.355 nan 8.310 nan 0.000 0.531 128 G N 0.131 108.922 108.800 -0.015 0.000 2.176 128 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 128 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 128 G C 0.132 175.024 174.900 -0.014 0.000 0.979 128 G CA 0.260 45.356 45.100 -0.006 0.000 0.641 128 G HN 0.698 nan 8.290 nan 0.000 0.530 129 T N 0.055 114.586 114.554 -0.038 0.000 2.932 129 T HA 0.814 5.164 4.350 -0.000 0.000 0.289 129 T C -0.169 174.462 174.700 -0.115 0.000 1.039 129 T CA 0.272 62.338 62.100 -0.058 0.000 1.024 129 T CB 2.163 70.999 68.868 -0.054 0.000 1.090 129 T HN 1.528 nan 8.240 nan 0.000 0.496 130 A N 1.482 124.209 122.820 -0.156 0.000 2.375 130 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 130 A C -0.426 177.001 177.584 -0.261 0.000 1.066 130 A CA -0.714 51.140 52.037 -0.306 0.000 0.722 130 A CB 1.150 19.835 19.000 -0.525 0.000 1.206 130 A HN 0.631 nan 8.150 nan 0.000 0.435 131 S N 1.089 116.644 115.700 -0.241 0.000 2.449 131 S HA 0.570 5.040 4.470 -0.000 0.000 0.310 131 S C -0.373 174.125 174.600 -0.170 0.000 1.096 131 S CA -0.483 57.611 58.200 -0.177 0.000 1.095 131 S CB 1.399 64.532 63.200 -0.111 0.000 1.007 131 S HN 0.629 nan 8.310 nan 0.000 0.474 132 V N 4.091 123.897 119.914 -0.181 0.000 2.370 132 V HA 0.466 4.586 4.120 -0.000 0.000 0.283 132 V C -0.227 175.925 176.094 0.097 0.000 1.023 132 V CA -0.672 61.582 62.300 -0.077 0.000 0.857 132 V CB 1.409 33.088 31.823 -0.241 0.000 0.985 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 V N 3.909 124.024 119.914 0.335 0.000 2.483 133 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 133 V C -0.120 176.372 176.094 0.663 0.000 1.035 133 V CA -0.477 62.114 62.300 0.484 0.000 0.896 133 V CB 1.797 33.836 31.823 0.360 0.000 0.986 133 V HN 1.006 nan 8.190 nan 0.000 0.447 134 c N 6.773 125.729 118.600 0.594 0.000 2.369 134 c HA 0.794 5.364 4.570 -0.000 0.000 0.322 134 c C -0.671 173.588 174.090 0.282 0.000 1.258 134 c CA -0.606 55.921 56.329 0.329 0.000 1.487 134 c CB 0.477 42.974 42.510 -0.022 0.000 2.165 134 c HN 0.856 nan 8.230 nan 0.000 0.483 135 L N 6.710 128.102 121.223 0.283 0.000 2.313 135 L HA 0.775 5.115 4.340 -0.000 0.000 0.283 135 L C -1.289 175.746 176.870 0.274 0.000 1.013 135 L CA -0.141 54.883 54.840 0.306 0.000 0.816 135 L CB 1.370 43.663 42.059 0.390 0.000 1.236 135 L HN 0.596 nan 8.230 nan 0.000 0.419 136 L N 5.237 126.603 121.223 0.238 0.000 2.295 136 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 136 L C -0.350 176.760 176.870 0.400 0.000 1.018 136 L CA -0.062 54.906 54.840 0.215 0.000 0.841 136 L CB 0.967 43.035 42.059 0.014 0.000 1.218 136 L HN 0.622 nan 8.230 nan 0.000 0.424 137 N N 2.453 121.380 118.700 0.378 0.000 2.430 137 N HA 0.359 5.099 4.740 -0.000 0.000 0.292 137 N C -0.555 175.138 175.510 0.305 0.000 1.051 137 N CA -0.312 52.933 53.050 0.326 0.000 0.917 137 N CB 0.776 39.426 38.487 0.271 0.000 1.164 137 N HN 0.389 nan 8.380 nan 0.000 0.484 138 N N 1.599 120.403 118.700 0.173 0.000 2.629 138 N HA -0.234 4.506 4.740 -0.000 0.000 0.278 138 N C -1.342 174.245 175.510 0.128 0.000 1.102 138 N CA 0.986 54.075 53.050 0.067 0.000 0.759 138 N CB -1.464 37.059 38.487 0.061 0.000 0.911 138 N HN 0.459 nan 8.380 nan 0.000 0.553 139 F N -1.373 118.637 119.950 0.100 0.000 2.618 139 F HA 0.867 5.394 4.527 -0.000 0.000 0.332 139 F C -0.438 175.542 175.800 0.299 0.000 1.061 139 F CA -1.485 56.557 58.000 0.069 0.000 0.974 139 F CB 1.448 40.360 39.000 -0.147 0.000 1.310 139 F HN 0.064 nan 8.300 nan 0.000 0.491 140 Y N 1.501 122.050 120.300 0.415 0.000 2.465 140 Y HA 0.443 4.993 4.550 -0.000 0.000 0.323 140 Y C -3.017 173.185 175.900 0.505 0.000 1.191 140 Y CA -2.053 56.295 58.100 0.414 0.000 1.082 140 Y CB 2.096 40.654 38.460 0.164 0.000 1.334 140 Y HN 0.547 nan 8.280 nan 0.000 0.449 141 P HA 0.160 nan 4.420 nan 0.000 0.286 141 P C 0.139 177.458 177.300 0.031 0.000 1.293 141 P CA 0.004 62.687 63.100 -0.694 0.000 0.770 141 P CB 1.132 32.492 31.700 -0.566 0.000 1.206 142 R N -0.537 119.882 120.500 -0.136 0.000 2.115 142 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 142 R C 0.114 176.463 176.300 0.082 0.000 1.111 142 R CA 0.895 56.925 56.100 -0.116 0.000 0.976 142 R CB -0.348 29.546 30.300 -0.677 0.000 0.870 142 R HN 0.460 nan 8.270 nan 0.000 0.445 143 E N 0.592 120.747 120.200 -0.076 0.000 2.491 143 E HA 0.104 4.454 4.350 -0.000 0.000 0.250 143 E C -1.030 175.483 176.600 -0.145 0.000 1.061 143 E CA 0.463 56.798 56.400 -0.108 0.000 0.942 143 E CB 1.066 30.675 29.700 -0.151 0.000 0.957 143 E HN 0.322 nan 8.360 nan 0.000 0.480 144 A N 3.785 126.551 122.820 -0.090 0.000 2.520 144 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 144 A C -0.904 176.613 177.584 -0.112 0.000 1.051 144 A CA -0.880 51.074 52.037 -0.138 0.000 0.690 144 A CB 1.413 20.244 19.000 -0.282 0.000 1.281 144 A HN 0.391 nan 8.150 nan 0.000 0.402 145 K N 1.670 122.001 120.400 -0.115 0.000 2.244 145 K HA 0.670 4.990 4.320 -0.000 0.000 0.260 145 K C -1.625 174.904 176.600 -0.119 0.000 0.951 145 K CA -0.422 55.809 56.287 -0.093 0.000 0.826 145 K CB 1.664 34.117 32.500 -0.078 0.000 1.108 145 K HN 0.457 nan 8.250 nan 0.000 0.433 146 V N 4.611 124.457 119.914 -0.114 0.000 2.407 146 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 146 V C -0.680 175.308 176.094 -0.176 0.000 1.018 146 V CA -0.749 61.440 62.300 -0.184 0.000 0.842 146 V CB 1.443 33.146 31.823 -0.201 0.000 0.996 146 V HN 0.792 nan 8.190 nan 0.000 0.426 147 Q N 3.169 122.845 119.800 -0.207 0.000 2.331 147 Q HA 0.415 4.755 4.340 -0.000 0.000 0.267 147 Q C -1.486 174.422 176.000 -0.154 0.000 1.006 147 Q CA -0.511 55.223 55.803 -0.114 0.000 0.818 147 Q CB 2.149 30.852 28.738 -0.059 0.000 1.276 147 Q HN 0.735 nan 8.270 nan 0.000 0.450 148 W N 2.866 124.174 121.300 0.013 0.000 2.365 148 W HA 0.376 5.036 4.660 -0.000 0.000 0.316 148 W C -0.098 176.417 176.519 -0.006 0.000 1.164 148 W CA -0.387 56.972 57.345 0.023 0.000 1.204 148 W CB 1.090 30.580 29.460 0.049 0.000 1.213 148 W HN 0.237 nan 8.180 nan 0.000 0.539 149 K N 2.566 123.138 120.400 0.286 0.000 2.471 149 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 149 K C -1.422 175.193 176.600 0.026 0.000 0.938 149 K CA -0.931 55.415 56.287 0.097 0.000 0.796 149 K CB 2.284 34.795 32.500 0.018 0.000 1.161 149 K HN 0.121 nan 8.250 nan 0.000 0.425 150 V N 3.194 123.044 119.914 -0.106 0.000 2.334 150 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 150 V C -0.128 175.736 176.094 -0.384 0.000 1.016 150 V CA -0.656 61.443 62.300 -0.336 0.000 0.832 150 V CB 1.085 32.676 31.823 -0.387 0.000 0.999 150 V HN 0.880 nan 8.190 nan 0.000 0.439 151 D N 4.201 124.382 120.400 -0.365 0.000 2.689 151 D HA -0.210 4.430 4.640 -0.000 0.000 0.237 151 D C 0.801 177.006 176.300 -0.158 0.000 1.148 151 D CA 1.159 55.017 54.000 -0.237 0.000 0.656 151 D CB -0.752 39.938 40.800 -0.183 0.000 1.050 151 D HN 0.923 nan 8.370 nan 0.000 0.426 152 N N -2.253 116.366 118.700 -0.134 0.000 2.782 152 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 152 N C -0.421 175.044 175.510 -0.075 0.000 1.101 152 N CA 1.283 54.282 53.050 -0.086 0.000 0.764 152 N CB -0.708 37.738 38.487 -0.068 0.000 1.122 152 N HN 0.566 nan 8.380 nan 0.000 0.561 153 A N 0.190 122.951 122.820 -0.098 0.000 2.258 153 A HA 0.624 4.944 4.320 -0.000 0.000 0.316 153 A C -0.061 177.499 177.584 -0.040 0.000 1.279 153 A CA -0.497 51.494 52.037 -0.077 0.000 0.876 153 A CB 0.558 19.487 19.000 -0.118 0.000 1.170 153 A HN 0.162 nan 8.150 nan 0.000 0.520 154 L N 2.884 124.100 121.223 -0.012 0.000 2.513 154 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 154 L C 0.715 177.606 176.870 0.035 0.000 1.187 154 L CA 0.904 55.757 54.840 0.021 0.000 0.895 154 L CB 0.129 42.197 42.059 0.016 0.000 1.147 154 L HN 0.629 nan 8.230 nan 0.000 0.483 155 Q N 2.233 122.083 119.800 0.082 0.000 2.256 155 Q HA 0.699 5.039 4.340 -0.000 0.000 0.232 155 Q C -0.319 175.732 176.000 0.086 0.000 0.965 155 Q CA -0.389 55.464 55.803 0.082 0.000 0.908 155 Q CB 1.801 30.611 28.738 0.120 0.000 1.209 155 Q HN 0.707 nan 8.270 nan 0.000 0.489 156 S N -2.633 113.105 115.700 0.063 0.000 2.535 156 S HA 0.585 5.055 4.470 -0.000 0.000 0.272 156 S C 0.404 175.032 174.600 0.046 0.000 1.149 156 S CA -0.252 57.983 58.200 0.059 0.000 0.888 156 S CB 1.514 64.739 63.200 0.042 0.000 1.110 156 S HN 0.963 nan 8.310 nan 0.000 0.463 157 G N 2.146 110.975 108.800 0.049 0.000 2.196 157 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 157 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 157 G C 0.283 175.201 174.900 0.031 0.000 0.975 157 G CA 0.610 45.733 45.100 0.038 0.000 0.648 157 G HN 1.465 nan 8.290 nan 0.000 0.538 158 N N -0.275 118.442 118.700 0.029 0.000 2.291 158 N HA 0.311 5.051 4.740 -0.000 0.000 0.244 158 N C 0.110 175.609 175.510 -0.018 0.000 1.216 158 N CA 0.646 53.697 53.050 0.000 0.000 0.879 158 N CB 0.352 38.829 38.487 -0.017 0.000 1.167 158 N HN 0.927 nan 8.380 nan 0.000 0.515 159 S N -0.936 114.787 115.700 0.039 0.000 2.546 159 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 159 S C -1.003 173.662 174.600 0.108 0.000 1.121 159 S CA -0.720 57.527 58.200 0.078 0.000 0.887 159 S CB 2.632 65.960 63.200 0.214 0.000 1.094 159 S HN 0.130 nan 8.310 nan 0.000 0.474 160 Q N 0.613 120.484 119.800 0.117 0.000 2.397 160 Q HA 0.526 4.866 4.340 -0.000 0.000 0.275 160 Q C -1.277 174.804 176.000 0.136 0.000 1.090 160 Q CA -0.623 55.243 55.803 0.105 0.000 0.809 160 Q CB 2.603 31.384 28.738 0.072 0.000 1.362 160 Q HN 0.863 nan 8.270 nan 0.000 0.431 161 E N 0.809 121.080 120.200 0.118 0.000 2.336 161 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 161 E C -1.474 175.188 176.600 0.103 0.000 0.906 161 E CA -0.537 55.938 56.400 0.125 0.000 0.781 161 E CB 2.291 32.063 29.700 0.120 0.000 1.261 161 E HN 0.385 nan 8.360 nan 0.000 0.436 162 S N 1.368 117.135 115.700 0.112 0.000 2.540 162 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 162 S C -1.866 172.804 174.600 0.116 0.000 1.123 162 S CA -0.635 57.624 58.200 0.099 0.000 0.907 162 S CB 1.869 65.121 63.200 0.088 0.000 1.081 162 S HN 0.399 nan 8.310 nan 0.000 0.476 163 V N 4.063 124.039 119.914 0.104 0.000 2.709 163 V HA 0.747 4.867 4.120 -0.000 0.000 0.308 163 V C 0.205 176.363 176.094 0.108 0.000 1.062 163 V CA -0.356 62.017 62.300 0.122 0.000 0.901 163 V CB 1.999 33.885 31.823 0.104 0.000 1.003 163 V HN 1.082 nan 8.190 nan 0.000 0.425 164 T N 3.062 117.687 114.554 0.118 0.000 2.788 164 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 164 T C 0.112 174.903 174.700 0.151 0.000 1.007 164 T CA -0.494 61.664 62.100 0.097 0.000 1.005 164 T CB 0.864 69.768 68.868 0.061 0.000 1.012 164 T HN 0.687 nan 8.240 nan 0.000 0.530 165 E N 0.586 120.848 120.200 0.104 0.000 2.371 165 E HA 0.090 4.440 4.350 -0.000 0.000 0.257 165 E C 0.228 176.871 176.600 0.072 0.000 1.134 165 E CA -0.324 56.156 56.400 0.133 0.000 0.919 165 E CB 0.662 30.396 29.700 0.056 0.000 1.025 165 E HN 0.750 nan 8.360 nan 0.000 0.438 166 Q N 1.442 121.257 119.800 0.025 0.000 2.283 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.301 166 Q C -0.654 175.212 176.000 -0.223 0.000 1.063 166 Q CA 0.240 55.807 55.803 -0.393 0.000 0.952 166 Q CB 0.403 28.927 28.738 -0.357 0.000 1.166 166 Q HN 0.286 nan 8.270 nan 0.000 0.381 167 D N 1.711 121.955 120.400 -0.260 0.000 2.424 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.244 167 D C 0.641 176.863 176.300 -0.130 0.000 1.134 167 D CA 0.405 54.311 54.000 -0.156 0.000 0.881 167 D CB 1.034 41.746 40.800 -0.146 0.000 1.191 167 D HN 0.552 nan 8.370 nan 0.000 0.445 168 S N 2.271 117.919 115.700 -0.088 0.000 2.399 168 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 168 S C 1.609 176.170 174.600 -0.065 0.000 1.022 168 S CA 0.954 59.115 58.200 -0.065 0.000 0.983 168 S CB -0.037 63.135 63.200 -0.047 0.000 0.803 168 S HN 0.416 nan 8.310 nan 0.000 0.480 169 K N 1.741 122.100 120.400 -0.069 0.000 2.019 169 K HA 0.041 4.361 4.320 -0.000 0.000 0.209 169 K C 1.382 177.933 176.600 -0.081 0.000 1.032 169 K CA 1.459 57.709 56.287 -0.063 0.000 0.947 169 K CB -1.452 31.017 32.500 -0.051 0.000 0.757 169 K HN 0.507 nan 8.250 nan 0.000 0.444 170 D N 0.938 121.282 120.400 -0.093 0.000 2.340 170 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 170 D C -0.107 176.092 176.300 -0.167 0.000 1.039 170 D CA 0.609 54.543 54.000 -0.110 0.000 0.866 170 D CB -0.150 40.600 40.800 -0.083 0.000 0.913 170 D HN 0.229 nan 8.370 nan 0.000 0.523 171 S N -1.743 113.842 115.700 -0.191 0.000 3.581 171 S HA -0.245 4.225 4.470 -0.000 0.000 0.354 171 S C 0.430 174.823 174.600 -0.345 0.000 1.059 171 S CA 0.889 58.927 58.200 -0.269 0.000 1.060 171 S CB -3.225 59.812 63.200 -0.271 0.000 0.908 171 S HN 0.746 nan 8.310 nan 0.000 0.475 172 T N -1.932 112.436 114.554 -0.311 0.000 2.936 172 T HA 0.765 5.115 4.350 -0.000 0.000 0.282 172 T C -0.310 174.076 174.700 -0.524 0.000 1.003 172 T CA -0.827 61.090 62.100 -0.304 0.000 1.005 172 T CB 0.932 69.713 68.868 -0.145 0.000 1.097 172 T HN 0.314 nan 8.240 nan 0.000 0.532 173 Y N -0.562 119.491 120.300 -0.411 0.000 2.587 173 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 173 Y C 0.495 175.990 175.900 -0.676 0.000 1.065 173 Y CA -0.951 56.822 58.100 -0.545 0.000 1.126 173 Y CB 2.448 40.498 38.460 -0.683 0.000 1.279 173 Y HN 0.741 nan 8.280 nan 0.000 0.489 174 S N 1.915 117.555 115.700 -0.099 0.000 2.541 174 S HA 0.688 5.158 4.470 -0.000 0.000 0.280 174 S C -1.645 173.118 174.600 0.271 0.000 1.112 174 S CA -0.740 57.534 58.200 0.122 0.000 0.925 174 S CB 1.521 64.780 63.200 0.098 0.000 1.067 174 S HN 0.582 nan 8.310 nan 0.000 0.479 175 L N 2.594 124.075 121.223 0.431 0.000 2.388 175 L HA 0.863 5.203 4.340 -0.000 0.000 0.264 175 L C -0.988 176.026 176.870 0.240 0.000 0.998 175 L CA -0.332 54.704 54.840 0.327 0.000 0.817 175 L CB 2.042 44.333 42.059 0.386 0.000 1.338 175 L HN 0.772 nan 8.230 nan 0.000 0.414 176 S N 1.774 117.590 115.700 0.193 0.000 2.557 176 S HA 0.620 5.090 4.470 -0.000 0.000 0.291 176 S C -0.965 173.755 174.600 0.199 0.000 1.116 176 S CA -0.563 57.755 58.200 0.196 0.000 0.992 176 S CB 1.807 65.108 63.200 0.169 0.000 1.028 176 S HN 0.627 nan 8.310 nan 0.000 0.484 177 S N 2.070 117.922 115.700 0.252 0.000 2.473 177 S HA 0.730 5.200 4.470 -0.000 0.000 0.307 177 S C -0.846 174.036 174.600 0.471 0.000 1.094 177 S CA -0.377 58.024 58.200 0.334 0.000 1.070 177 S CB 1.090 64.475 63.200 0.309 0.000 1.019 177 S HN 0.826 nan 8.310 nan 0.000 0.480 178 T N 5.079 119.838 114.554 0.342 0.000 2.809 178 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 178 T C -0.971 173.737 174.700 0.014 0.000 0.992 178 T CA -0.420 61.798 62.100 0.197 0.000 0.957 178 T CB 1.054 69.983 68.868 0.101 0.000 0.942 178 T HN 0.492 nan 8.240 nan 0.000 0.439 179 L N 4.057 125.092 121.223 -0.313 0.000 2.257 179 L HA 0.540 4.880 4.340 -0.000 0.000 0.290 179 L C -0.170 176.505 176.870 -0.324 0.000 1.044 179 L CA 0.199 54.686 54.840 -0.588 0.000 0.810 179 L CB 0.895 42.100 42.059 -1.423 0.000 1.193 179 L HN 0.588 nan 8.230 nan 0.000 0.425 180 T N 6.673 121.114 114.554 -0.189 0.000 2.758 180 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 180 T C -0.318 174.332 174.700 -0.084 0.000 0.981 180 T CA -0.299 61.728 62.100 -0.122 0.000 0.965 180 T CB 0.656 69.482 68.868 -0.070 0.000 0.927 180 T HN 0.434 nan 8.240 nan 0.000 0.448 181 L N 1.808 122.990 121.223 -0.068 0.000 2.327 181 L HA 0.664 5.004 4.340 -0.000 0.000 0.258 181 L C 0.492 177.366 176.870 0.008 0.000 1.024 181 L CA -1.291 53.550 54.840 0.002 0.000 0.825 181 L CB 2.151 44.256 42.059 0.077 0.000 1.386 181 L HN 0.646 nan 8.230 nan 0.000 0.417 182 S N -0.749 114.977 115.700 0.045 0.000 2.617 182 S HA 0.187 4.657 4.470 -0.000 0.000 0.269 182 S C 0.744 175.391 174.600 0.077 0.000 1.292 182 S CA -0.542 57.681 58.200 0.039 0.000 1.010 182 S CB 1.529 64.753 63.200 0.041 0.000 0.944 182 S HN 0.760 nan 8.310 nan 0.000 0.536 183 K N 1.135 121.570 120.400 0.059 0.000 2.152 183 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 183 K C 2.074 178.761 176.600 0.144 0.000 1.048 183 K CA 1.360 57.710 56.287 0.105 0.000 0.933 183 K CB -0.841 31.696 32.500 0.062 0.000 0.721 183 K HN 0.768 nan 8.250 nan 0.000 0.447 184 A N 2.077 124.951 122.820 0.091 0.000 1.841 184 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 184 A C 1.736 179.366 177.584 0.076 0.000 1.199 184 A CA 2.085 54.163 52.037 0.067 0.000 0.621 184 A CB -0.812 18.213 19.000 0.043 0.000 0.835 184 A HN 0.457 nan 8.150 nan 0.000 0.445 185 D N -1.574 118.887 120.400 0.102 0.000 2.149 185 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 185 D C 1.723 178.157 176.300 0.223 0.000 0.990 185 D CA 1.790 55.870 54.000 0.134 0.000 0.839 185 D CB -0.565 40.333 40.800 0.164 0.000 0.948 185 D HN 0.619 nan 8.370 nan 0.000 0.460 186 Y N 1.733 122.112 120.300 0.133 0.000 2.207 186 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 186 Y C 2.095 178.121 175.900 0.210 0.000 1.156 186 Y CA 1.565 59.778 58.100 0.188 0.000 1.182 186 Y CB -0.039 38.446 38.460 0.041 0.000 0.979 186 Y HN -0.179 nan 8.280 nan 0.000 0.521 187 E N 0.041 120.263 120.200 0.037 0.000 2.427 187 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 187 E C 1.597 178.123 176.600 -0.125 0.000 1.028 187 E CA 0.556 56.914 56.400 -0.070 0.000 0.864 187 E CB 0.011 29.727 29.700 0.027 0.000 0.813 187 E HN 0.305 nan 8.360 nan 0.000 0.514 188 K N -0.035 120.253 120.400 -0.185 0.000 2.459 188 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 188 K C 0.173 176.394 176.600 -0.631 0.000 1.030 188 K CA 0.466 56.515 56.287 -0.398 0.000 1.026 188 K CB 0.189 32.381 32.500 -0.512 0.000 0.809 188 K HN 0.242 nan 8.250 nan 0.000 0.504 189 H N -0.597 118.420 119.070 -0.089 0.000 2.855 189 H HA 0.346 4.902 4.556 -0.000 0.000 0.363 189 H C 0.792 175.977 175.328 -0.238 0.000 1.185 189 H CA -0.674 55.261 56.048 -0.188 0.000 1.174 189 H CB 2.096 31.689 29.762 -0.282 0.000 1.857 189 H HN -0.294 nan 8.280 nan 0.000 0.565 190 K N 0.451 120.747 120.400 -0.173 0.000 2.362 190 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 190 K C 0.143 176.564 176.600 -0.299 0.000 1.198 190 K CA 0.373 56.562 56.287 -0.165 0.000 0.908 190 K CB 0.761 33.208 32.500 -0.088 0.000 1.236 190 K HN 0.181 nan 8.250 nan 0.000 0.487 191 V N 3.128 122.792 119.914 -0.417 0.000 2.364 191 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 191 V C -0.985 174.705 176.094 -0.673 0.000 1.036 191 V CA -0.571 61.480 62.300 -0.415 0.000 0.880 191 V CB 0.297 31.979 31.823 -0.234 0.000 0.991 191 V HN 0.083 nan 8.190 nan 0.000 0.460 192 Y N 3.303 123.352 120.300 -0.419 0.000 2.334 192 Y HA 0.735 5.285 4.550 -0.000 0.000 0.336 192 Y C 0.395 176.198 175.900 -0.161 0.000 0.960 192 Y CA -0.399 57.500 58.100 -0.335 0.000 1.164 192 Y CB 1.837 39.910 38.460 -0.644 0.000 1.155 192 Y HN 0.712 nan 8.280 nan 0.000 0.478 193 A N 1.941 124.855 122.820 0.157 0.000 2.435 193 A HA 0.703 5.023 4.320 -0.000 0.000 0.304 193 A C -1.477 176.168 177.584 0.101 0.000 1.064 193 A CA -0.722 51.384 52.037 0.115 0.000 0.727 193 A CB 1.239 20.240 19.000 0.002 0.000 1.284 193 A HN 0.811 nan 8.150 nan 0.000 0.415 194 c N 1.680 120.202 118.600 -0.129 0.000 2.301 194 c HA 0.676 5.246 4.570 -0.000 0.000 0.323 194 c C -0.204 173.705 174.090 -0.301 0.000 1.265 194 c CA -0.339 55.693 56.329 -0.494 0.000 1.503 194 c CB -0.309 41.799 42.510 -0.670 0.000 2.195 194 c HN 0.900 nan 8.230 nan 0.000 0.477 195 E N 4.621 124.655 120.200 -0.277 0.000 2.133 195 E HA 0.614 4.964 4.350 -0.000 0.000 0.274 195 E C -1.320 175.164 176.600 -0.195 0.000 0.930 195 E CA -0.334 55.956 56.400 -0.184 0.000 0.770 195 E CB 1.357 30.984 29.700 -0.123 0.000 1.104 195 E HN 0.600 nan 8.360 nan 0.000 0.403 196 V N 3.952 123.766 119.914 -0.166 0.000 2.495 196 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 196 V C -0.257 175.771 176.094 -0.109 0.000 1.031 196 V CA -0.622 61.583 62.300 -0.157 0.000 0.871 196 V CB 2.021 33.736 31.823 -0.179 0.000 0.988 196 V HN 0.748 nan 8.190 nan 0.000 0.432 197 T N 4.593 119.090 114.554 -0.095 0.000 2.792 197 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 197 T C -0.870 173.814 174.700 -0.028 0.000 0.990 197 T CA -0.351 61.713 62.100 -0.059 0.000 0.960 197 T CB 0.675 69.503 68.868 -0.066 0.000 0.939 197 T HN 0.764 nan 8.240 nan 0.000 0.439 198 H N 1.611 120.613 119.070 -0.114 0.000 3.046 198 H HA 0.222 4.778 4.556 -0.000 0.000 0.363 198 H C 0.546 175.842 175.328 -0.053 0.000 1.203 198 H CA -0.487 55.496 56.048 -0.108 0.000 1.169 198 H CB 2.127 31.795 29.762 -0.156 0.000 1.851 198 H HN 0.692 nan 8.280 nan 0.000 0.546 199 Q N 2.292 121.937 119.800 -0.258 0.000 2.197 199 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 199 Q C 1.191 177.283 176.000 0.154 0.000 0.984 199 Q CA 2.008 57.780 55.803 -0.053 0.000 0.869 199 Q CB -0.230 28.424 28.738 -0.140 0.000 0.906 199 Q HN 0.797 nan 8.270 nan 0.000 0.426 200 G N 0.026 109.092 108.800 0.444 0.000 2.920 200 G HA2 0.152 4.112 3.960 -0.000 0.000 0.208 200 G HA3 0.152 4.112 3.960 -0.000 0.000 0.208 200 G C 0.046 175.018 174.900 0.120 0.000 1.159 200 G CA -0.193 45.055 45.100 0.246 0.000 0.784 200 G HN 0.178 nan 8.290 nan 0.000 0.535 201 L N 1.135 122.421 121.223 0.106 0.000 2.325 201 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 201 L C 1.651 178.534 176.870 0.022 0.000 1.004 201 L CA -0.609 54.254 54.840 0.038 0.000 0.823 201 L CB 2.057 44.125 42.059 0.015 0.000 1.236 201 L HN 0.154 nan 8.230 nan 0.000 0.415 202 S N 0.642 116.348 115.700 0.010 0.000 2.382 202 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 202 S C 0.839 175.435 174.600 -0.006 0.000 1.027 202 S CA 0.779 58.981 58.200 0.003 0.000 0.991 202 S CB 0.033 63.233 63.200 0.000 0.000 0.823 202 S HN 0.575 nan 8.310 nan 0.000 0.469 203 S N 1.489 117.181 115.700 -0.013 0.000 2.546 203 S HA 0.583 5.052 4.470 -0.000 0.000 0.274 203 S C -3.073 171.509 174.600 -0.030 0.000 1.121 203 S CA -1.733 56.455 58.200 -0.021 0.000 0.887 203 S CB 1.476 64.662 63.200 -0.023 0.000 1.094 203 S HN 0.173 nan 8.310 nan 0.000 0.474 204 P HA 0.109 nan 4.420 nan 0.000 0.265 204 P C -0.830 176.434 177.300 -0.061 0.000 1.187 204 P CA -0.161 62.908 63.100 -0.051 0.000 0.766 204 P CB 0.303 31.969 31.700 -0.056 0.000 0.820 205 V N 3.469 123.336 119.914 -0.078 0.000 2.472 205 V HA 0.358 4.478 4.120 -0.000 0.000 0.290 205 V C 0.507 176.538 176.094 -0.105 0.000 1.037 205 V CA -0.028 62.218 62.300 -0.090 0.000 0.908 205 V CB 1.699 33.460 31.823 -0.104 0.000 0.985 205 V HN 0.609 nan 8.190 nan 0.000 0.454 206 T N 5.132 119.630 114.554 -0.094 0.000 2.824 206 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 206 T C -0.645 174.004 174.700 -0.085 0.000 0.993 206 T CA -0.856 61.188 62.100 -0.094 0.000 0.967 206 T CB 1.366 70.191 68.868 -0.073 0.000 0.960 206 T HN 0.399 nan 8.240 nan 0.000 0.441 207 K N 2.398 122.747 120.400 -0.085 0.000 2.345 207 K HA 0.771 5.091 4.320 -0.000 0.000 0.255 207 K C -0.404 176.209 176.600 0.021 0.000 0.934 207 K CA -0.658 55.599 56.287 -0.051 0.000 0.801 207 K CB 2.117 34.564 32.500 -0.089 0.000 1.137 207 K HN 0.856 nan 8.250 nan 0.000 0.424 208 S N 1.167 116.910 115.700 0.072 0.000 2.688 208 S HA 0.852 5.322 4.470 -0.000 0.000 0.275 208 S C -1.015 173.729 174.600 0.241 0.000 1.175 208 S CA -0.884 57.390 58.200 0.122 0.000 0.818 208 S CB 1.413 64.622 63.200 0.015 0.000 1.157 208 S HN 0.504 nan 8.310 nan 0.000 0.482 209 F N -1.116 118.925 119.950 0.152 0.000 2.693 209 F HA 0.678 5.205 4.527 -0.000 0.000 0.309 209 F C -1.744 174.167 175.800 0.186 0.000 1.129 209 F CA -1.017 57.071 58.000 0.147 0.000 0.948 209 F CB 0.921 40.016 39.000 0.158 0.000 1.315 209 F HN 0.529 nan 8.300 nan 0.000 0.447 210 N N 2.257 121.137 118.700 0.301 0.000 2.419 210 N HA 0.238 4.978 4.740 -0.000 0.000 0.277 210 N C -0.778 174.970 175.510 0.398 0.000 1.006 210 N CA -0.634 52.525 53.050 0.183 0.000 0.923 210 N CB 2.029 40.585 38.487 0.115 0.000 1.140 210 N HN 0.746 nan 8.380 nan 0.000 0.488 211 R N 1.257 121.973 120.500 0.360 0.000 2.504 211 R HA 0.011 4.351 4.340 -0.000 0.000 0.291 211 R C 0.983 177.431 176.300 0.246 0.000 0.974 211 R CA 1.550 57.892 56.100 0.403 0.000 1.077 211 R CB -0.190 30.207 30.300 0.161 0.000 0.926 211 R HN 0.858 nan 8.270 nan 0.000 0.407 212 G N 3.244 112.193 108.800 0.248 0.000 2.383 212 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.229 212 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.229 212 G C -0.099 174.882 174.900 0.134 0.000 1.089 212 G CA 0.283 45.476 45.100 0.155 0.000 0.640 212 G HN 0.671 nan 8.290 nan 0.000 0.510 213 E N 0.515 120.809 120.200 0.158 0.000 2.384 213 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 213 E C 0.232 176.904 176.600 0.121 0.000 1.012 213 E CA 0.572 57.049 56.400 0.127 0.000 0.901 213 E CB 1.317 31.095 29.700 0.130 0.000 0.967 213 E HN 0.786 nan 8.360 nan 0.000 0.435 214 C N 0.000 119.350 119.300 0.084 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.057 59.018 0.064 0.000 1.963 214 C CB 0.000 27.771 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568