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 1frt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEPRLPLMYH LAAVSDLSTG LPSFWATGWL GAQQYLTYNN LRQEADPCGA DATA SEQUENCE WIWENQVSWY WEKETTDLKS KEQLFLEAIR TLENQINGTF TLQGLLGcEL DATA SEQUENCE APDNSSLPTA VFALNGEEFM RFNPRTGNWS GEWPETDIVG NLWMKQPEAA DATA SEQUENCE RKESEFLLTS cPERLLGHLE RGRQNLEWKE PPSMRLKARP GNSGSSVLTc DATA SEQUENCE AAFSFYPPEL KFRFLRNGLA SGSGNCSTGP NGDGSFHAWS LLEVKRGDEH DATA SEQUENCE HYQcQVEHEG LAQPLTVDL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 E N 2.199 122.432 120.200 0.054 0.000 1.909 2 E HA 0.157 4.507 4.350 0.000 0.000 0.253 2 E C -2.259 174.367 176.600 0.044 0.000 1.268 2 E CA -1.042 55.389 56.400 0.050 0.000 0.999 2 E CB -0.599 29.142 29.700 0.069 0.000 1.072 2 E HN 0.296 nan 8.360 nan 0.000 0.428 3 P HA -0.084 nan 4.420 nan 0.000 0.266 3 P C 0.466 177.781 177.300 0.025 0.000 1.215 3 P CA 0.237 63.353 63.100 0.027 0.000 0.763 3 P CB 0.528 32.240 31.700 0.020 0.000 0.806 4 R N 1.994 122.509 120.500 0.025 0.000 3.653 4 R HA -0.210 4.130 4.340 0.000 0.000 0.485 4 R C -0.301 176.013 176.300 0.024 0.000 0.840 4 R CA 0.679 56.792 56.100 0.022 0.000 1.409 4 R CB -2.266 28.045 30.300 0.018 0.000 2.089 4 R HN 0.419 nan 8.270 nan 0.000 0.482 5 L N 3.750 124.991 121.223 0.031 0.000 2.678 5 L HA 0.221 4.561 4.340 0.000 0.000 0.285 5 L C -1.874 175.013 176.870 0.029 0.000 1.233 5 L CA -0.170 54.692 54.840 0.036 0.000 0.920 5 L CB 0.074 42.165 42.059 0.053 0.000 1.176 5 L HN 0.077 nan 8.230 nan 0.000 0.495 6 P HA -0.020 nan 4.420 nan 0.000 0.265 6 P C -1.007 176.305 177.300 0.021 0.000 1.187 6 P CA -0.152 62.969 63.100 0.035 0.000 0.766 6 P CB 1.028 32.757 31.700 0.048 0.000 0.820 7 L N 4.838 126.067 121.223 0.009 0.000 2.325 7 L HA 0.688 5.028 4.340 0.000 0.000 0.281 7 L C -0.698 176.180 176.870 0.014 0.000 1.004 7 L CA -0.699 54.116 54.840 -0.042 0.000 0.823 7 L CB 1.244 43.265 42.059 -0.064 0.000 1.236 7 L HN 0.349 nan 8.230 nan 0.000 0.415 8 M N 4.614 124.215 119.600 0.003 0.000 2.501 8 M HA 0.552 5.032 4.480 0.000 0.000 0.293 8 M C -1.915 174.420 176.300 0.059 0.000 1.192 8 M CA -0.143 55.229 55.300 0.119 0.000 0.886 8 M CB 2.306 35.031 32.600 0.209 0.000 1.710 8 M HN 0.454 nan 8.290 nan 0.000 0.457 9 Y N 2.223 122.752 120.300 0.380 0.000 2.393 9 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 9 Y C -0.501 175.659 175.900 0.432 0.000 0.988 9 Y CA -0.431 57.895 58.100 0.376 0.000 1.078 9 Y CB 1.551 40.190 38.460 0.299 0.000 1.203 9 Y HN 0.534 nan 8.280 nan 0.000 0.453 10 H N 4.682 123.910 119.070 0.263 0.000 2.539 10 H HA 0.574 5.130 4.556 0.000 0.000 0.332 10 H C -1.189 174.101 175.328 -0.065 0.000 1.031 10 H CA -0.859 55.252 56.048 0.105 0.000 1.206 10 H CB 1.400 31.256 29.762 0.158 0.000 1.446 10 H HN 0.459 nan 8.280 nan 0.000 0.496 11 L N 2.473 123.629 121.223 -0.111 0.000 2.386 11 L HA 0.803 5.144 4.340 0.000 0.000 0.271 11 L C -0.400 176.132 176.870 -0.564 0.000 0.993 11 L CA -0.863 53.695 54.840 -0.470 0.000 0.819 11 L CB 2.033 43.790 42.059 -0.503 0.000 1.294 11 L HN 0.599 nan 8.230 nan 0.000 0.414 12 A N 2.096 124.340 122.820 -0.960 0.000 2.572 12 A HA 0.995 5.315 4.320 0.000 0.000 0.295 12 A C -1.428 175.811 177.584 -0.575 0.000 1.072 12 A CA -0.336 51.267 52.037 -0.723 0.000 0.691 12 A CB 2.080 20.476 19.000 -1.007 0.000 1.291 12 A HN 0.870 nan 8.150 nan 0.000 0.404 13 A N 0.207 123.004 122.820 -0.038 0.000 2.486 13 A HA 0.845 5.165 4.320 0.000 0.000 0.300 13 A C -0.708 177.010 177.584 0.223 0.000 1.048 13 A CA -0.030 52.134 52.037 0.212 0.000 0.696 13 A CB 1.395 20.684 19.000 0.481 0.000 1.278 13 A HN 2.327 nan 8.150 nan 0.000 0.405 14 V N -0.251 119.824 119.914 0.269 0.000 3.007 14 V HA 0.757 4.877 4.120 0.000 0.000 0.311 14 V C 0.684 176.905 176.094 0.212 0.000 1.120 14 V CA 0.145 62.590 62.300 0.241 0.000 0.980 14 V CB 1.293 33.276 31.823 0.265 0.000 1.033 14 V HN 1.393 nan 8.190 nan 0.000 0.429 15 S N 0.149 115.960 115.700 0.185 0.000 2.425 15 S HA 0.020 4.491 4.470 0.000 0.000 0.225 15 S C 0.653 175.323 174.600 0.117 0.000 1.024 15 S CA 0.943 59.238 58.200 0.158 0.000 0.951 15 S CB -0.244 63.063 63.200 0.178 0.000 0.796 15 S HN 0.929 nan 8.310 nan 0.000 0.498 16 D N 1.443 121.903 120.400 0.100 0.000 2.339 16 D HA 0.266 4.906 4.640 0.000 0.000 0.241 16 D C 0.083 176.427 176.300 0.073 0.000 1.183 16 D CA -0.249 53.793 54.000 0.070 0.000 0.859 16 D CB 0.520 41.348 40.800 0.046 0.000 1.067 16 D HN 0.272 nan 8.370 nan 0.000 0.484 17 L N 3.020 124.280 121.223 0.061 0.000 2.872 17 L HA 0.066 4.406 4.340 0.000 0.000 0.245 17 L C 1.885 178.771 176.870 0.027 0.000 1.211 17 L CA -0.142 54.728 54.840 0.051 0.000 1.013 17 L CB -0.004 42.090 42.059 0.057 0.000 1.326 17 L HN 0.321 nan 8.230 nan 0.000 0.525 18 S N -1.627 114.086 115.700 0.022 0.000 2.507 18 S HA -0.116 4.354 4.470 0.000 0.000 0.235 18 S C 1.567 176.168 174.600 0.001 0.000 0.988 18 S CA 1.095 59.301 58.200 0.011 0.000 0.944 18 S CB -0.537 62.669 63.200 0.010 0.000 0.762 18 S HN 0.536 nan 8.310 nan 0.000 0.526 19 T N -3.180 111.372 114.554 -0.003 0.000 3.174 19 T HA 0.566 4.917 4.350 0.000 0.000 0.269 19 T C 1.206 175.886 174.700 -0.034 0.000 1.017 19 T CA 0.209 62.299 62.100 -0.017 0.000 0.899 19 T CB -0.077 68.781 68.868 -0.018 0.000 1.077 19 T HN 1.064 nan 8.240 nan 0.000 0.552 20 G N 1.570 110.354 108.800 -0.026 0.000 2.176 20 G HA2 -0.215 3.746 3.960 0.000 0.000 0.252 20 G HA3 -0.215 3.746 3.960 0.000 0.000 0.252 20 G C -0.093 174.765 174.900 -0.070 0.000 1.024 20 G CA 0.129 45.205 45.100 -0.039 0.000 0.755 20 G HN 0.651 nan 8.290 nan 0.000 0.507 21 L N 0.252 121.434 121.223 -0.068 0.000 2.418 21 L HA 0.441 4.781 4.340 0.000 0.000 0.265 21 L C -1.356 175.490 176.870 -0.041 0.000 1.143 21 L CA -1.986 52.773 54.840 -0.136 0.000 0.809 21 L CB 0.795 42.791 42.059 -0.103 0.000 1.124 21 L HN -0.017 nan 8.230 nan 0.000 0.456 22 P HA 0.213 nan 4.420 nan 0.000 0.276 22 P C -0.045 177.437 177.300 0.304 0.000 1.252 22 P CA -0.474 62.697 63.100 0.117 0.000 0.802 22 P CB 0.900 32.676 31.700 0.126 0.000 1.035 23 S N -0.338 115.538 115.700 0.294 0.000 2.428 23 S HA 0.051 4.522 4.470 0.000 0.000 0.230 23 S C 0.274 175.142 174.600 0.447 0.000 1.014 23 S CA 0.909 59.307 58.200 0.330 0.000 0.957 23 S CB -0.462 62.888 63.200 0.251 0.000 0.784 23 S HN 0.550 nan 8.310 nan 0.000 0.499 24 F N 0.399 120.532 119.950 0.305 0.000 2.619 24 F HA 0.590 5.117 4.527 0.000 0.000 0.308 24 F C -2.155 173.859 175.800 0.357 0.000 1.097 24 F CA -1.431 56.695 58.000 0.210 0.000 0.953 24 F CB 1.206 40.286 39.000 0.134 0.000 1.287 24 F HN 0.220 nan 8.300 nan 0.000 0.446 25 W N 4.149 124.973 121.300 -0.794 0.000 3.146 25 W HA 0.889 5.549 4.660 0.000 0.000 0.319 25 W C -2.164 173.990 176.519 -0.609 0.000 1.258 25 W CA -1.157 55.920 57.345 -0.447 0.000 1.189 25 W CB 0.773 30.140 29.460 -0.156 0.000 1.412 25 W HN 0.829 nan 8.180 nan 0.000 0.567 26 A N 1.719 124.460 122.820 -0.132 0.000 2.539 26 A HA 0.945 5.265 4.320 0.000 0.000 0.296 26 A C -0.682 176.987 177.584 0.141 0.000 1.073 26 A CA -0.407 51.579 52.037 -0.084 0.000 0.700 26 A CB 1.688 20.672 19.000 -0.027 0.000 1.296 26 A HN 1.264 nan 8.150 nan 0.000 0.405 27 T N -1.291 113.358 114.554 0.158 0.000 2.909 27 T HA 0.784 5.134 4.350 0.000 0.000 0.299 27 T C -0.130 174.564 174.700 -0.010 0.000 1.073 27 T CA -0.089 62.047 62.100 0.059 0.000 0.999 27 T CB 1.712 70.670 68.868 0.151 0.000 1.098 27 T HN 1.715 nan 8.240 nan 0.000 0.477 28 G N 0.665 109.270 108.800 -0.326 0.000 2.495 28 G HA2 0.644 4.604 3.960 0.000 0.000 0.318 28 G HA3 0.644 4.604 3.960 0.000 0.000 0.318 28 G C -1.950 172.661 174.900 -0.482 0.000 1.257 28 G CA -1.012 43.881 45.100 -0.345 0.000 0.962 28 G HN 0.664 nan 8.290 nan 0.000 0.483 29 W N 0.739 121.976 121.300 -0.105 0.000 2.883 29 W HA 0.587 5.247 4.660 0.000 0.000 0.335 29 W C -0.650 175.801 176.519 -0.113 0.000 1.083 29 W CA -0.785 56.531 57.345 -0.048 0.000 1.233 29 W CB 2.135 31.533 29.460 -0.103 0.000 1.412 29 W HN 0.220 nan 8.180 nan 0.000 0.490 30 L N 3.889 125.126 121.223 0.023 0.000 2.301 30 L HA 0.578 4.918 4.340 0.000 0.000 0.278 30 L C 1.012 177.958 176.870 0.126 0.000 1.022 30 L CA 0.284 55.060 54.840 -0.107 0.000 0.854 30 L CB 0.606 42.401 42.059 -0.440 0.000 1.226 30 L HN 0.849 nan 8.230 nan 0.000 0.429 31 G N 3.169 112.050 108.800 0.136 0.000 2.601 31 G HA2 -0.416 3.544 3.960 0.000 0.000 0.306 31 G HA3 -0.416 3.544 3.960 0.000 0.000 0.306 31 G C 0.724 175.774 174.900 0.250 0.000 1.172 31 G CA 0.606 45.806 45.100 0.167 0.000 0.966 31 G HN 0.769 nan 8.290 nan 0.000 0.542 32 A N 0.097 123.118 122.820 0.335 0.000 2.288 32 A HA 0.532 4.852 4.320 0.000 0.000 0.216 32 A C 1.121 179.127 177.584 0.704 0.000 1.199 32 A CA 1.228 53.528 52.037 0.437 0.000 0.891 32 A CB 0.121 19.299 19.000 0.295 0.000 0.923 32 A HN 0.693 nan 8.150 nan 0.000 0.500 33 Q N 0.432 120.587 119.800 0.591 0.000 2.243 33 Q HA 0.379 4.720 4.340 0.000 0.000 0.252 33 Q C -0.456 175.650 176.000 0.177 0.000 0.909 33 Q CA -0.438 55.635 55.803 0.450 0.000 0.922 33 Q CB 1.109 30.093 28.738 0.410 0.000 1.215 33 Q HN 0.497 nan 8.270 nan 0.000 0.427 34 Q N 2.369 122.020 119.800 -0.248 0.000 2.314 34 Q HA 0.056 4.396 4.340 0.000 0.000 0.257 34 Q C -0.704 175.050 176.000 -0.411 0.000 0.975 34 Q CA -0.292 54.977 55.803 -0.890 0.000 0.933 34 Q CB 0.468 28.292 28.738 -1.523 0.000 1.195 34 Q HN 0.849 nan 8.270 nan 0.000 0.426 35 Y N 3.992 123.923 120.300 -0.615 0.000 2.458 35 Y HA 0.396 4.947 4.550 0.000 0.000 0.256 35 Y C -0.884 174.873 175.900 -0.237 0.000 1.159 35 Y CA -0.771 56.982 58.100 -0.578 0.000 1.261 35 Y CB 0.412 38.121 38.460 -1.251 0.000 1.119 35 Y HN 0.456 nan 8.280 nan 0.000 0.524 36 L N 0.221 120.976 121.223 -0.779 0.000 2.505 36 L HA 0.719 5.059 4.340 0.000 0.000 0.259 36 L C -1.439 175.259 176.870 -0.287 0.000 0.952 36 L CA -0.523 54.011 54.840 -0.510 0.000 0.840 36 L CB 2.511 44.185 42.059 -0.641 0.000 1.358 36 L HN 0.049 nan 8.230 nan 0.000 0.409 37 T N 1.705 116.184 114.554 -0.126 0.000 2.906 37 T HA 0.687 5.037 4.350 0.000 0.000 0.295 37 T C -2.041 172.736 174.700 0.128 0.000 1.061 37 T CA -0.269 61.817 62.100 -0.023 0.000 1.000 37 T CB 1.451 70.281 68.868 -0.063 0.000 1.103 37 T HN 0.620 nan 8.240 nan 0.000 0.486 38 Y N 4.083 124.406 120.300 0.038 0.000 2.474 38 Y HA 0.533 5.083 4.550 0.000 0.000 0.326 38 Y C -1.575 174.397 175.900 0.120 0.000 1.160 38 Y CA -0.986 57.163 58.100 0.081 0.000 1.056 38 Y CB 1.310 39.840 38.460 0.116 0.000 1.330 38 Y HN 0.857 nan 8.280 nan 0.000 0.447 39 N N 3.677 122.135 118.700 -0.402 0.000 2.416 39 N HA 0.181 4.922 4.740 0.000 0.000 0.276 39 N C -0.244 175.109 175.510 -0.261 0.000 1.261 39 N CA -0.466 52.517 53.050 -0.111 0.000 0.790 39 N CB 1.066 39.558 38.487 0.009 0.000 1.554 39 N HN 0.737 nan 8.380 nan 0.000 0.481 40 N N 1.202 119.963 118.700 0.100 0.000 2.364 40 N HA -0.119 4.621 4.740 0.000 0.000 0.183 40 N C 1.011 176.529 175.510 0.013 0.000 1.022 40 N CA 0.885 54.005 53.050 0.116 0.000 0.883 40 N CB -0.281 38.348 38.487 0.238 0.000 0.965 40 N HN 0.647 nan 8.380 nan 0.000 0.438 41 L N -0.771 120.442 121.223 -0.017 0.000 2.313 41 L HA 0.127 4.467 4.340 0.000 0.000 0.214 41 L C 2.404 179.235 176.870 -0.064 0.000 1.119 41 L CA 0.529 55.353 54.840 -0.026 0.000 0.809 41 L CB -0.085 41.962 42.059 -0.020 0.000 0.933 41 L HN 0.070 nan 8.230 nan 0.000 0.449 42 R N -0.560 119.862 120.500 -0.130 0.000 2.221 42 R HA 0.134 4.474 4.340 0.000 0.000 0.195 42 R C 0.298 176.512 176.300 -0.143 0.000 0.956 42 R CA 0.050 56.074 56.100 -0.127 0.000 1.064 42 R CB 0.169 30.385 30.300 -0.141 0.000 1.049 42 R HN 0.273 nan 8.270 nan 0.000 0.534 43 Q N 1.065 120.695 119.800 -0.284 0.000 2.468 43 Q HA -0.201 4.140 4.340 0.000 0.000 0.289 43 Q C -0.483 175.512 176.000 -0.010 0.000 1.299 43 Q CA 1.031 56.722 55.803 -0.187 0.000 0.838 43 Q CB -1.574 27.173 28.738 0.014 0.000 1.195 43 Q HN 0.488 nan 8.270 nan 0.000 0.456 44 E N -0.704 119.435 120.200 -0.101 0.000 2.331 44 E HA 0.657 5.007 4.350 0.000 0.000 0.275 44 E C -1.424 175.304 176.600 0.215 0.000 0.895 44 E CA -0.209 56.250 56.400 0.098 0.000 0.753 44 E CB 1.690 31.398 29.700 0.012 0.000 1.216 44 E HN 0.263 nan 8.360 nan 0.000 0.434 45 A N 4.347 127.373 122.820 0.343 0.000 2.253 45 A HA 0.397 4.718 4.320 0.000 0.000 0.316 45 A C -0.917 176.799 177.584 0.219 0.000 1.327 45 A CA -0.573 51.699 52.037 0.391 0.000 0.917 45 A CB 0.515 19.795 19.000 0.468 0.000 1.162 45 A HN 0.589 nan 8.150 nan 0.000 0.535 46 D N 4.150 124.543 120.400 -0.012 0.000 2.248 46 D HA 0.459 5.100 4.640 0.000 0.000 0.246 46 D C -2.630 173.351 176.300 -0.531 0.000 1.027 46 D CA -1.011 52.793 54.000 -0.326 0.000 0.853 46 D CB 2.068 42.725 40.800 -0.238 0.000 1.243 46 D HN 0.315 nan 8.370 nan 0.000 0.462 47 P HA 0.115 nan 4.420 nan 0.000 0.272 47 P C -0.365 176.742 177.300 -0.321 0.000 1.223 47 P CA -0.324 62.354 63.100 -0.704 0.000 0.784 47 P CB 0.789 32.015 31.700 -0.791 0.000 0.923 48 C N 2.032 121.235 119.300 -0.162 0.000 2.330 48 C HA 0.550 5.010 4.460 0.000 0.000 0.344 48 C C 1.974 176.961 174.990 -0.005 0.000 1.273 48 C CA 1.051 60.007 59.018 -0.105 0.000 1.879 48 C CB -0.166 27.500 27.740 -0.124 0.000 2.376 48 C HN 0.980 nan 8.230 nan 0.000 0.534 49 G N 3.348 112.106 108.800 -0.071 0.000 2.690 49 G HA2 -0.384 3.576 3.960 0.000 0.000 0.362 49 G HA3 -0.384 3.576 3.960 0.000 0.000 0.362 49 G C 1.471 176.325 174.900 -0.077 0.000 1.132 49 G CA 1.381 46.439 45.100 -0.070 0.000 0.922 49 G HN 1.302 nan 8.290 nan 0.000 0.595 50 A N -1.033 121.718 122.820 -0.114 0.000 2.067 50 A HA 0.123 4.443 4.320 0.000 0.000 0.219 50 A C 2.040 179.479 177.584 -0.241 0.000 1.158 50 A CA 1.761 53.673 52.037 -0.209 0.000 0.661 50 A CB -0.568 18.165 19.000 -0.446 0.000 0.801 50 A HN 0.731 nan 8.150 nan 0.000 0.452 51 W N -0.026 121.220 121.300 -0.090 0.000 2.848 51 W HA 0.081 4.742 4.660 0.000 0.000 0.241 51 W C 1.272 177.721 176.519 -0.117 0.000 1.289 51 W CA 0.205 57.522 57.345 -0.046 0.000 1.396 51 W CB -0.379 29.106 29.460 0.042 0.000 1.138 51 W HN 0.288 nan 8.180 nan 0.000 0.677 52 I N -1.885 118.576 120.570 -0.182 0.000 3.428 52 I HA -0.099 4.071 4.170 0.000 0.000 0.286 52 I C 1.045 176.732 176.117 -0.715 0.000 1.287 52 I CA 0.799 61.804 61.300 -0.491 0.000 1.396 52 I CB -0.375 37.203 38.000 -0.703 0.000 1.062 52 I HN 0.057 nan 8.210 nan 0.000 0.471 53 W N 1.128 122.400 121.300 -0.046 0.000 3.220 53 W HA 0.208 4.869 4.660 0.000 0.000 0.328 53 W C 0.997 177.499 176.519 -0.029 0.000 1.205 53 W CA -0.460 56.852 57.345 -0.056 0.000 1.773 53 W CB 0.266 29.663 29.460 -0.105 0.000 1.086 53 W HN -0.049 nan 8.180 nan 0.000 0.622 54 E N 1.945 122.215 120.200 0.117 0.000 2.376 54 E HA -0.009 4.342 4.350 0.000 0.000 0.266 54 E C -0.200 176.462 176.600 0.103 0.000 1.009 54 E CA -0.037 56.440 56.400 0.129 0.000 0.902 54 E CB 0.279 30.122 29.700 0.239 0.000 0.972 54 E HN 0.136 nan 8.360 nan 0.000 0.439 55 N N 4.057 122.800 118.700 0.073 0.000 2.405 55 N HA 0.014 4.755 4.740 0.000 0.000 0.260 55 N C -0.537 174.969 175.510 -0.007 0.000 1.152 55 N CA -0.266 52.808 53.050 0.040 0.000 0.948 55 N CB 0.662 39.167 38.487 0.030 0.000 1.111 55 N HN 0.374 nan 8.380 nan 0.000 0.485 56 Q N 1.139 120.923 119.800 -0.027 0.000 2.416 56 Q HA 0.347 4.687 4.340 0.000 0.000 0.279 56 Q C -0.350 175.558 176.000 -0.154 0.000 1.101 56 Q CA -0.846 54.882 55.803 -0.124 0.000 0.830 56 Q CB 2.142 30.801 28.738 -0.132 0.000 1.402 56 Q HN 0.439 nan 8.270 nan 0.000 0.445 57 V N -0.156 119.572 119.914 -0.310 0.000 2.924 57 V HA 0.126 4.246 4.120 0.000 0.000 0.305 57 V C 1.240 177.067 176.094 -0.445 0.000 1.073 57 V CA 0.510 62.530 62.300 -0.467 0.000 1.098 57 V CB 0.554 31.822 31.823 -0.925 0.000 1.000 57 V HN 0.913 nan 8.190 nan 0.000 0.484 58 S N 2.829 118.352 115.700 -0.294 0.000 2.407 58 S HA -0.201 4.269 4.470 0.000 0.000 0.235 58 S C 1.317 175.906 174.600 -0.018 0.000 1.036 58 S CA 1.919 60.066 58.200 -0.089 0.000 1.013 58 S CB -0.727 62.493 63.200 0.033 0.000 0.820 58 S HN 1.064 nan 8.310 nan 0.000 0.476 59 W N -0.464 120.884 121.300 0.079 0.000 3.290 59 W HA 0.325 4.986 4.660 0.000 0.000 0.287 59 W C 1.402 177.919 176.519 -0.003 0.000 1.288 59 W CA -0.646 56.725 57.345 0.044 0.000 1.725 59 W CB -0.940 28.525 29.460 0.008 0.000 1.103 59 W HN 0.218 nan 8.180 nan 0.000 0.670 60 Y N 1.066 121.191 120.300 -0.293 0.000 2.040 60 Y HA -0.295 4.256 4.550 0.000 0.000 0.275 60 Y C 2.053 177.753 175.900 -0.334 0.000 1.171 60 Y CA 2.919 60.803 58.100 -0.359 0.000 1.123 60 Y CB -0.862 37.269 38.460 -0.549 0.000 0.963 60 Y HN -0.148 nan 8.280 nan 0.000 0.493 61 W N 0.562 121.956 121.300 0.156 0.000 2.467 61 W HA -0.045 4.615 4.660 0.000 0.000 0.275 61 W C 2.258 178.815 176.519 0.063 0.000 1.239 61 W CA 1.293 58.711 57.345 0.121 0.000 1.266 61 W CB -0.262 29.297 29.460 0.164 0.000 1.112 61 W HN 0.157 nan 8.180 nan 0.000 0.576 62 E N 0.567 120.889 120.200 0.203 0.000 2.106 62 E HA -0.223 4.127 4.350 0.000 0.000 0.192 62 E C 1.913 178.565 176.600 0.086 0.000 0.984 62 E CA 1.134 57.629 56.400 0.159 0.000 0.806 62 E CB -0.321 29.476 29.700 0.161 0.000 0.750 62 E HN 0.258 nan 8.360 nan 0.000 0.458 63 K N 1.030 121.451 120.400 0.036 0.000 2.097 63 K HA -0.154 4.166 4.320 0.000 0.000 0.205 63 K C 2.041 178.603 176.600 -0.063 0.000 1.050 63 K CA 0.997 57.273 56.287 -0.020 0.000 0.938 63 K CB 0.215 32.717 32.500 0.003 0.000 0.718 63 K HN -0.013 nan 8.250 nan 0.000 0.442 64 E N 0.081 120.202 120.200 -0.132 0.000 2.077 64 E HA -0.139 4.212 4.350 0.000 0.000 0.193 64 E C 1.978 178.594 176.600 0.026 0.000 0.989 64 E CA 1.619 57.985 56.400 -0.057 0.000 0.800 64 E CB -0.287 29.361 29.700 -0.085 0.000 0.746 64 E HN 0.387 nan 8.360 nan 0.000 0.452 65 T N 0.990 115.603 114.554 0.099 0.000 2.759 65 T HA -0.123 4.227 4.350 0.000 0.000 0.269 65 T C 1.977 176.700 174.700 0.040 0.000 1.042 65 T CA 1.783 63.966 62.100 0.139 0.000 1.140 65 T CB -0.391 68.600 68.868 0.206 0.000 0.864 65 T HN 0.181 nan 8.240 nan 0.000 0.455 66 T N 2.156 116.717 114.554 0.011 0.000 2.701 66 T HA -0.100 4.250 4.350 0.000 0.000 0.263 66 T C 1.697 176.342 174.700 -0.092 0.000 1.040 66 T CA 1.594 63.678 62.100 -0.026 0.000 1.147 66 T CB -0.609 68.246 68.868 -0.021 0.000 0.865 66 T HN 0.444 nan 8.240 nan 0.000 0.426 67 D N 1.164 121.502 120.400 -0.104 0.000 2.123 67 D HA -0.034 4.606 4.640 0.000 0.000 0.196 67 D C 2.001 178.112 176.300 -0.315 0.000 0.992 67 D CA 0.735 54.622 54.000 -0.188 0.000 0.833 67 D CB -0.369 40.369 40.800 -0.103 0.000 0.954 67 D HN 0.238 nan 8.370 nan 0.000 0.455 68 L N 0.257 121.288 121.223 -0.321 0.000 2.093 68 L HA -0.120 4.220 4.340 0.000 0.000 0.208 68 L C 2.178 178.753 176.870 -0.492 0.000 1.085 68 L CA 1.067 55.603 54.840 -0.506 0.000 0.755 68 L CB -0.180 41.411 42.059 -0.780 0.000 0.904 68 L HN -0.027 nan 8.230 nan 0.000 0.435 69 K N -0.577 119.646 120.400 -0.296 0.000 2.097 69 K HA -0.124 4.196 4.320 0.000 0.000 0.206 69 K C 2.282 178.767 176.600 -0.191 0.000 1.049 69 K CA 1.449 57.660 56.287 -0.126 0.000 0.933 69 K CB -0.072 32.424 32.500 -0.006 0.000 0.717 69 K HN 0.165 nan 8.250 nan 0.000 0.442 70 S N 1.141 116.711 115.700 -0.217 0.000 2.353 70 S HA -0.131 4.339 4.470 0.000 0.000 0.222 70 S C 1.677 176.104 174.600 -0.290 0.000 1.035 70 S CA 1.230 59.294 58.200 -0.226 0.000 1.025 70 S CB -0.102 62.961 63.200 -0.229 0.000 0.902 70 S HN 0.243 nan 8.310 nan 0.000 0.440 71 K N 1.287 121.475 120.400 -0.354 0.000 2.063 71 K HA -0.164 4.156 4.320 0.000 0.000 0.208 71 K C 2.153 178.446 176.600 -0.511 0.000 1.048 71 K CA 1.219 57.301 56.287 -0.342 0.000 0.928 71 K CB -0.489 31.820 32.500 -0.319 0.000 0.713 71 K HN 0.572 nan 8.250 nan 0.000 0.442 72 E N 1.415 121.118 120.200 -0.828 0.000 2.097 72 E HA -0.285 4.065 4.350 0.000 0.000 0.196 72 E C 2.220 178.487 176.600 -0.557 0.000 1.000 72 E CA 1.465 57.099 56.400 -1.275 0.000 0.804 72 E CB 0.049 29.354 29.700 -0.657 0.000 0.740 72 E HN 0.343 nan 8.360 nan 0.000 0.454 73 Q N 0.234 119.849 119.800 -0.308 0.000 2.020 73 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 73 Q C 2.399 178.337 176.000 -0.103 0.000 0.982 73 Q CA 1.609 57.319 55.803 -0.156 0.000 0.838 73 Q CB -0.096 28.565 28.738 -0.129 0.000 0.899 73 Q HN 0.362 nan 8.270 nan 0.000 0.423 74 L N -0.406 120.719 121.223 -0.163 0.000 2.127 74 L HA -0.180 4.160 4.340 0.000 0.000 0.211 74 L C 2.077 178.997 176.870 0.084 0.000 1.089 74 L CA 0.989 55.716 54.840 -0.189 0.000 0.757 74 L CB -0.339 41.307 42.059 -0.687 0.000 0.899 74 L HN 0.250 nan 8.230 nan 0.000 0.434 75 F N -0.525 119.391 119.950 -0.057 0.000 2.149 75 F HA -0.109 4.418 4.527 0.000 0.000 0.294 75 F C 2.233 178.109 175.800 0.126 0.000 1.095 75 F CA 1.117 59.203 58.000 0.142 0.000 1.276 75 F CB -0.370 38.720 39.000 0.149 0.000 1.023 75 F HN -0.135 nan 8.300 nan 0.000 0.480 76 L N -0.343 121.007 121.223 0.212 0.000 2.131 76 L HA -0.199 4.141 4.340 0.000 0.000 0.210 76 L C 2.217 179.150 176.870 0.105 0.000 1.092 76 L CA 1.350 56.288 54.840 0.163 0.000 0.759 76 L CB -0.532 41.593 42.059 0.109 0.000 0.903 76 L HN 0.194 nan 8.230 nan 0.000 0.435 77 E N -0.033 120.216 120.200 0.082 0.000 2.106 77 E HA -0.183 4.167 4.350 0.000 0.000 0.192 77 E C 2.312 178.915 176.600 0.006 0.000 0.984 77 E CA 0.981 57.408 56.400 0.045 0.000 0.806 77 E CB -0.125 29.601 29.700 0.044 0.000 0.750 77 E HN 0.488 nan 8.360 nan 0.000 0.458 78 A N 1.377 124.210 122.820 0.021 0.000 1.978 78 A HA -0.182 4.138 4.320 0.000 0.000 0.220 78 A C 2.084 179.573 177.584 -0.158 0.000 1.170 78 A CA 0.998 52.950 52.037 -0.142 0.000 0.636 78 A CB -0.373 18.499 19.000 -0.213 0.000 0.810 78 A HN 0.129 nan 8.150 nan 0.000 0.448 79 I N -0.285 120.254 120.570 -0.053 0.000 2.286 79 I HA -0.174 3.997 4.170 0.000 0.000 0.245 79 I C 2.535 178.598 176.117 -0.090 0.000 1.104 79 I CA 1.286 62.550 61.300 -0.059 0.000 1.397 79 I CB -1.224 36.825 38.000 0.081 0.000 1.072 79 I HN 0.397 nan 8.210 nan 0.000 0.417 80 R N 0.270 120.746 120.500 -0.040 0.000 2.096 80 R HA -0.164 4.176 4.340 0.000 0.000 0.235 80 R C 2.307 178.557 176.300 -0.083 0.000 1.127 80 R CA 1.962 58.041 56.100 -0.034 0.000 0.968 80 R CB -0.873 29.422 30.300 -0.009 0.000 0.861 80 R HN 0.440 nan 8.270 nan 0.000 0.440 81 T N 0.666 115.146 114.554 -0.122 0.000 2.821 81 T HA -0.060 4.290 4.350 0.000 0.000 0.267 81 T C 1.981 176.557 174.700 -0.207 0.000 1.046 81 T CA 0.876 62.889 62.100 -0.146 0.000 1.139 81 T CB -0.081 68.693 68.868 -0.156 0.000 0.871 81 T HN 0.140 nan 8.240 nan 0.000 0.454 82 L N 0.278 121.301 121.223 -0.334 0.000 2.046 82 L HA -0.017 4.323 4.340 0.000 0.000 0.208 82 L C 2.981 179.578 176.870 -0.455 0.000 1.077 82 L CA 1.777 56.274 54.840 -0.573 0.000 0.747 82 L CB -0.511 40.900 42.059 -1.079 0.000 0.896 82 L HN 0.390 nan 8.230 nan 0.000 0.432 83 E N -0.140 119.907 120.200 -0.254 0.000 2.153 83 E HA -0.207 4.143 4.350 0.000 0.000 0.194 83 E C 1.828 178.441 176.600 0.020 0.000 0.988 83 E CA 0.961 57.377 56.400 0.027 0.000 0.811 83 E CB -0.055 29.689 29.700 0.073 0.000 0.746 83 E HN 0.447 nan 8.360 nan 0.000 0.466 84 N N 0.630 119.308 118.700 -0.037 0.000 2.216 84 N HA -0.109 4.631 4.740 0.000 0.000 0.183 84 N C 1.521 177.021 175.510 -0.017 0.000 1.017 84 N CA 1.016 54.053 53.050 -0.022 0.000 0.861 84 N CB 0.072 38.536 38.487 -0.038 0.000 0.986 84 N HN 0.305 nan 8.380 nan 0.000 0.428 85 Q N -0.626 119.151 119.800 -0.040 0.000 2.391 85 Q HA 0.246 4.587 4.340 0.000 0.000 0.211 85 Q C -0.310 175.700 176.000 0.017 0.000 0.908 85 Q CA 0.460 56.248 55.803 -0.024 0.000 0.920 85 Q CB 0.990 29.697 28.738 -0.053 0.000 1.056 85 Q HN 0.235 nan 8.270 nan 0.000 0.523 86 I N 0.696 121.301 120.570 0.057 0.000 2.582 86 I HA 0.188 4.358 4.170 0.000 0.000 0.292 86 I C -0.502 175.747 176.117 0.221 0.000 1.066 86 I CA -0.867 60.522 61.300 0.149 0.000 1.053 86 I CB 1.798 39.943 38.000 0.242 0.000 1.241 86 I HN -0.081 nan 8.210 nan 0.000 0.421 87 N N 3.403 122.182 118.700 0.133 0.000 2.453 87 N HA 0.580 5.320 4.740 0.000 0.000 0.253 87 N C 0.411 175.951 175.510 0.050 0.000 1.252 87 N CA 1.004 54.107 53.050 0.088 0.000 0.917 87 N CB 1.257 39.766 38.487 0.037 0.000 1.117 87 N HN 0.979 nan 8.380 nan 0.000 0.442 88 G N -0.230 108.559 108.800 -0.018 0.000 2.280 88 G HA2 -0.024 3.936 3.960 0.000 0.000 0.277 88 G HA3 -0.024 3.936 3.960 0.000 0.000 0.277 88 G C -1.451 173.305 174.900 -0.241 0.000 1.288 88 G CA -0.357 44.620 45.100 -0.204 0.000 1.075 88 G HN 0.705 nan 8.290 nan 0.000 0.480 89 T N -1.559 112.674 114.554 -0.535 0.000 2.923 89 T HA 0.740 5.091 4.350 0.000 0.000 0.311 89 T C -1.155 173.133 174.700 -0.687 0.000 1.183 89 T CA -0.647 61.253 62.100 -0.333 0.000 1.020 89 T CB 2.151 70.934 68.868 -0.140 0.000 1.165 89 T HN 0.882 nan 8.240 nan 0.000 0.482 90 F N 0.084 120.035 119.950 0.001 0.000 2.593 90 F HA 0.758 5.285 4.527 0.000 0.000 0.320 90 F C 0.338 176.147 175.800 0.016 0.000 1.060 90 F CA -0.822 57.169 58.000 -0.016 0.000 0.940 90 F CB 2.712 41.689 39.000 -0.039 0.000 1.268 90 F HN 0.543 nan 8.300 nan 0.000 0.475 91 T N 2.932 117.588 114.554 0.170 0.000 2.937 91 T HA 0.545 4.895 4.350 0.000 0.000 0.297 91 T C -1.712 173.057 174.700 0.114 0.000 0.991 91 T CA -0.377 61.802 62.100 0.133 0.000 0.990 91 T CB 1.359 70.278 68.868 0.086 0.000 0.991 91 T HN 0.428 nan 8.240 nan 0.000 0.440 92 L N 3.845 125.168 121.223 0.168 0.000 2.341 92 L HA 0.682 5.022 4.340 0.000 0.000 0.278 92 L C -0.872 176.197 176.870 0.333 0.000 1.005 92 L CA -0.088 54.889 54.840 0.229 0.000 0.818 92 L CB 1.675 43.893 42.059 0.265 0.000 1.259 92 L HN 0.649 nan 8.230 nan 0.000 0.418 93 Q N 2.788 122.807 119.800 0.365 0.000 2.421 93 Q HA 0.843 5.183 4.340 0.000 0.000 0.280 93 Q C -0.932 175.323 176.000 0.424 0.000 1.085 93 Q CA -0.927 55.065 55.803 0.313 0.000 0.807 93 Q CB 2.494 31.297 28.738 0.108 0.000 1.405 93 Q HN 0.894 nan 8.270 nan 0.000 0.419 94 G N 0.584 109.546 108.800 0.270 0.000 2.659 94 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 94 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 94 G C -2.094 172.757 174.900 -0.082 0.000 1.369 94 G CA -0.395 44.741 45.100 0.060 0.000 0.937 94 G HN 0.280 nan 8.290 nan 0.000 0.485 95 L N 1.460 122.571 121.223 -0.187 0.000 2.372 95 L HA 0.673 5.013 4.340 0.000 0.000 0.273 95 L C -0.816 176.041 176.870 -0.022 0.000 0.989 95 L CA -0.875 53.911 54.840 -0.090 0.000 0.841 95 L CB 1.024 43.015 42.059 -0.114 0.000 1.225 95 L HN 0.414 nan 8.230 nan 0.000 0.414 96 L N 4.454 125.764 121.223 0.145 0.000 2.409 96 L HA 0.982 5.322 4.340 0.000 0.000 0.272 96 L C 0.179 177.289 176.870 0.400 0.000 0.980 96 L CA -0.481 54.507 54.840 0.246 0.000 0.826 96 L CB 1.835 44.061 42.059 0.277 0.000 1.268 96 L HN 0.691 nan 8.230 nan 0.000 0.407 97 G N 1.107 110.084 108.800 0.295 0.000 2.427 97 G HA2 0.579 4.539 3.960 0.000 0.000 0.306 97 G HA3 0.579 4.539 3.960 0.000 0.000 0.306 97 G C -1.538 173.452 174.900 0.150 0.000 1.280 97 G CA -0.018 45.243 45.100 0.268 0.000 0.837 97 G HN 0.925 nan 8.290 nan 0.000 0.482 98 c N -1.821 116.839 118.600 0.099 0.000 3.332 98 c HA 0.952 5.522 4.570 0.000 0.000 0.329 98 c C -1.025 173.090 174.090 0.042 0.000 1.434 98 c CA -0.778 55.587 56.329 0.059 0.000 1.314 98 c CB 1.320 43.850 42.510 0.033 0.000 1.664 98 c HN 1.190 nan 8.230 nan 0.000 0.457 99 E N 0.078 120.297 120.200 0.032 0.000 2.366 99 E HA 0.609 4.959 4.350 0.000 0.000 0.278 99 E C -1.569 175.042 176.600 0.019 0.000 0.923 99 E CA -0.619 55.796 56.400 0.025 0.000 0.761 99 E CB 1.857 31.573 29.700 0.028 0.000 1.231 99 E HN 0.749 nan 8.360 nan 0.000 0.443 100 L N 2.432 123.665 121.223 0.016 0.000 2.349 100 L HA 0.538 4.879 4.340 0.000 0.000 0.275 100 L C 0.406 177.283 176.870 0.012 0.000 1.115 100 L CA -0.507 54.341 54.840 0.013 0.000 0.820 100 L CB 1.092 43.159 42.059 0.012 0.000 1.135 100 L HN 0.550 nan 8.230 nan 0.000 0.445 101 A N 5.304 128.131 122.820 0.010 0.000 2.304 101 A HA 0.479 4.800 4.320 0.000 0.000 0.271 101 A C -1.393 176.196 177.584 0.009 0.000 1.091 101 A CA -1.344 50.699 52.037 0.009 0.000 0.812 101 A CB 0.103 19.107 19.000 0.008 0.000 1.056 101 A HN 0.637 nan 8.150 nan 0.000 0.489 102 P HA -0.208 nan 4.420 nan 0.000 0.216 102 P C 0.375 177.679 177.300 0.007 0.000 1.150 102 P CA 1.805 64.910 63.100 0.007 0.000 0.843 102 P CB -0.196 31.507 31.700 0.006 0.000 0.787 103 D N -1.749 118.655 120.400 0.006 0.000 2.352 103 D HA -0.085 4.555 4.640 0.000 0.000 0.232 103 D C 0.486 176.790 176.300 0.006 0.000 1.055 103 D CA -0.063 53.941 54.000 0.005 0.000 0.891 103 D CB -0.938 39.865 40.800 0.004 0.000 0.897 103 D HN 0.070 nan 8.370 nan 0.000 0.529 104 N N -1.136 117.568 118.700 0.007 0.000 2.994 104 N HA -0.154 4.586 4.740 0.000 0.000 0.221 104 N C -0.210 175.303 175.510 0.005 0.000 0.900 104 N CA 1.005 54.059 53.050 0.007 0.000 1.008 104 N CB -1.663 36.828 38.487 0.007 0.000 1.053 104 N HN 0.520 nan 8.380 nan 0.000 0.580 105 S N -0.774 114.929 115.700 0.005 0.000 2.652 105 S HA 0.544 5.014 4.470 0.000 0.000 0.267 105 S C 0.539 175.143 174.600 0.006 0.000 1.201 105 S CA -0.325 57.877 58.200 0.004 0.000 0.996 105 S CB 2.208 65.410 63.200 0.003 0.000 1.054 105 S HN 0.196 nan 8.310 nan 0.000 0.561 106 S N -0.684 115.020 115.700 0.006 0.000 2.585 106 S HA 0.613 5.084 4.470 0.000 0.000 0.277 106 S C -0.967 173.643 174.600 0.015 0.000 1.241 106 S CA -0.879 57.327 58.200 0.010 0.000 1.041 106 S CB -0.408 62.798 63.200 0.010 0.000 0.987 106 S HN 0.559 nan 8.310 nan 0.000 0.512 107 L N 6.071 127.307 121.223 0.022 0.000 2.427 107 L HA 0.479 4.819 4.340 0.000 0.000 0.264 107 L C -2.252 174.641 176.870 0.038 0.000 0.989 107 L CA -1.428 53.427 54.840 0.025 0.000 0.865 107 L CB 2.061 44.133 42.059 0.022 0.000 1.209 107 L HN 0.526 nan 8.230 nan 0.000 0.430 108 P HA 0.513 nan 4.420 nan 0.000 0.284 108 P C -0.870 176.480 177.300 0.084 0.000 1.287 108 P CA -0.419 62.725 63.100 0.074 0.000 0.824 108 P CB 2.327 34.081 31.700 0.090 0.000 1.180 109 T N -0.278 114.342 114.554 0.110 0.000 2.916 109 T HA 0.662 5.012 4.350 0.000 0.000 0.298 109 T C -1.150 173.629 174.700 0.132 0.000 1.031 109 T CA -0.320 61.844 62.100 0.106 0.000 0.993 109 T CB 1.295 70.215 68.868 0.087 0.000 1.045 109 T HN 0.544 nan 8.240 nan 0.000 0.454 110 A N 2.686 125.581 122.820 0.125 0.000 2.604 110 A HA 0.690 5.010 4.320 0.000 0.000 0.285 110 A C -1.078 176.542 177.584 0.060 0.000 1.095 110 A CA -0.568 51.536 52.037 0.112 0.000 0.842 110 A CB 0.593 19.785 19.000 0.322 0.000 1.385 110 A HN 0.665 nan 8.150 nan 0.000 0.404 111 V N 1.092 120.891 119.914 -0.193 0.000 3.078 111 V HA 0.832 4.952 4.120 0.000 0.000 0.311 111 V C -0.959 174.888 176.094 -0.412 0.000 1.138 111 V CA -0.813 61.428 62.300 -0.098 0.000 1.007 111 V CB 1.991 33.832 31.823 0.030 0.000 1.045 111 V HN 0.709 nan 8.190 nan 0.000 0.432 112 F N 0.465 120.545 119.950 0.216 0.000 2.599 112 F HA 0.922 5.449 4.527 0.000 0.000 0.311 112 F C 0.218 176.229 175.800 0.351 0.000 1.076 112 F CA -0.659 57.510 58.000 0.283 0.000 0.937 112 F CB 2.245 41.405 39.000 0.266 0.000 1.282 112 F HN 0.719 nan 8.300 nan 0.000 0.460 113 A N 1.739 124.887 122.820 0.548 0.000 2.498 113 A HA 0.867 5.187 4.320 0.000 0.000 0.298 113 A C -2.348 175.223 177.584 -0.021 0.000 1.075 113 A CA -0.675 51.542 52.037 0.299 0.000 0.714 113 A CB 1.898 20.963 19.000 0.109 0.000 1.299 113 A HN 0.727 nan 8.150 nan 0.000 0.407 114 L N 1.624 122.569 121.223 -0.464 0.000 2.406 114 L HA 0.587 4.927 4.340 0.000 0.000 0.272 114 L C -0.351 176.334 176.870 -0.309 0.000 0.980 114 L CA 0.078 54.550 54.840 -0.612 0.000 0.831 114 L CB 0.996 42.235 42.059 -1.367 0.000 1.253 114 L HN 0.730 nan 8.230 nan 0.000 0.406 115 N N 4.329 122.942 118.700 -0.144 0.000 2.714 115 N HA -0.196 4.544 4.740 0.000 0.000 0.252 115 N C 0.946 176.400 175.510 -0.092 0.000 1.014 115 N CA 1.515 54.506 53.050 -0.098 0.000 0.735 115 N CB -1.147 37.272 38.487 -0.113 0.000 0.924 115 N HN 1.252 nan 8.380 nan 0.000 0.540 116 G N -1.579 107.178 108.800 -0.070 0.000 2.176 116 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 116 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 116 G C -0.299 174.564 174.900 -0.062 0.000 0.979 116 G CA 0.540 45.610 45.100 -0.049 0.000 0.641 116 G HN 0.565 nan 8.290 nan 0.000 0.530 117 E N 0.095 120.229 120.200 -0.111 0.000 2.317 117 E HA 0.428 4.779 4.350 0.000 0.000 0.270 117 E C -0.554 175.961 176.600 -0.141 0.000 0.885 117 E CA -0.894 55.428 56.400 -0.129 0.000 0.760 117 E CB 2.029 31.622 29.700 -0.179 0.000 1.227 117 E HN 0.322 nan 8.360 nan 0.000 0.434 118 E N 2.189 122.329 120.200 -0.100 0.000 2.324 118 E HA 0.041 4.391 4.350 0.000 0.000 0.271 118 E C -0.473 175.977 176.600 -0.250 0.000 1.028 118 E CA 0.019 56.404 56.400 -0.025 0.000 0.890 118 E CB 0.318 30.034 29.700 0.027 0.000 1.004 118 E HN 0.527 nan 8.360 nan 0.000 0.431 119 F N 3.816 123.524 119.950 -0.403 0.000 2.856 119 F HA 0.443 4.970 4.527 0.000 0.000 0.338 119 F C -0.700 175.114 175.800 0.024 0.000 1.100 119 F CA -0.770 56.819 58.000 -0.685 0.000 1.150 119 F CB 0.167 38.843 39.000 -0.541 0.000 1.101 119 F HN 0.375 nan 8.300 nan 0.000 0.548 120 M N 0.812 120.363 119.600 -0.081 0.000 2.490 120 M HA 0.489 4.969 4.480 0.000 0.000 0.286 120 M C -1.679 174.828 176.300 0.345 0.000 1.185 120 M CA -0.293 54.992 55.300 -0.024 0.000 0.912 120 M CB 2.486 34.717 32.600 -0.614 0.000 1.744 120 M HN 0.090 nan 8.290 nan 0.000 0.494 121 R N 1.323 122.059 120.500 0.394 0.000 2.888 121 R HA 0.753 5.094 4.340 0.000 0.000 0.264 121 R C -2.013 174.611 176.300 0.541 0.000 1.045 121 R CA -0.670 55.709 56.100 0.465 0.000 0.962 121 R CB 2.547 33.010 30.300 0.270 0.000 1.210 121 R HN 0.613 nan 8.270 nan 0.000 0.479 122 F N 1.597 121.720 119.950 0.287 0.000 2.671 122 F HA 0.335 4.863 4.527 0.000 0.000 0.332 122 F C -1.175 174.603 175.800 -0.037 0.000 1.189 122 F CA -0.803 57.206 58.000 0.015 0.000 0.988 122 F CB 1.289 40.300 39.000 0.018 0.000 1.258 122 F HN 0.300 nan 8.300 nan 0.000 0.471 123 N N 8.341 126.634 118.700 -0.678 0.000 2.420 123 N HA 0.304 5.045 4.740 0.000 0.000 0.249 123 N C -1.880 173.133 175.510 -0.828 0.000 1.033 123 N CA -2.508 50.235 53.050 -0.511 0.000 0.944 123 N CB 1.510 39.812 38.487 -0.308 0.000 1.113 123 N HN 0.365 nan 8.380 nan 0.000 0.502 124 P HA -0.089 nan 4.420 nan 0.000 0.226 124 P C 0.266 177.470 177.300 -0.159 0.000 1.153 124 P CA 0.965 63.946 63.100 -0.199 0.000 0.777 124 P CB 0.394 32.171 31.700 0.128 0.000 0.794 125 R N -0.317 120.083 120.500 -0.167 0.000 2.297 125 R HA 0.103 4.443 4.340 0.000 0.000 0.197 125 R C 1.824 178.042 176.300 -0.138 0.000 0.943 125 R CA 1.375 57.409 56.100 -0.110 0.000 1.038 125 R CB -0.619 29.636 30.300 -0.075 0.000 0.957 125 R HN 0.308 nan 8.270 nan 0.000 0.484 126 T N -4.424 109.996 114.554 -0.224 0.000 2.964 126 T HA 0.220 4.570 4.350 0.000 0.000 0.250 126 T C 1.372 175.921 174.700 -0.251 0.000 0.982 126 T CA 0.529 62.508 62.100 -0.203 0.000 0.959 126 T CB 0.905 69.660 68.868 -0.187 0.000 1.141 126 T HN 0.259 nan 8.240 nan 0.000 0.494 127 G N 1.456 109.990 108.800 -0.443 0.000 2.136 127 G HA2 -0.215 3.746 3.960 0.000 0.000 0.242 127 G HA3 -0.215 3.746 3.960 0.000 0.000 0.242 127 G C -0.255 174.318 174.900 -0.545 0.000 0.989 127 G CA 0.045 44.867 45.100 -0.465 0.000 0.682 127 G HN 0.739 nan 8.290 nan 0.000 0.522 128 N N -0.797 117.519 118.700 -0.639 0.000 2.384 128 N HA 0.642 5.383 4.740 0.000 0.000 0.301 128 N C -0.305 174.985 175.510 -0.366 0.000 1.133 128 N CA -0.809 52.027 53.050 -0.356 0.000 0.853 128 N CB 1.044 39.436 38.487 -0.159 0.000 1.241 128 N HN 0.186 nan 8.380 nan 0.000 0.502 129 W N 0.676 122.021 121.300 0.076 0.000 2.551 129 W HA 0.455 5.115 4.660 0.000 0.000 0.330 129 W C -0.422 176.114 176.519 0.029 0.000 1.063 129 W CA -0.455 56.962 57.345 0.119 0.000 1.222 129 W CB 1.596 31.130 29.460 0.123 0.000 1.349 129 W HN 0.432 nan 8.180 nan 0.000 0.536 130 S N 0.646 116.502 115.700 0.260 0.000 2.667 130 S HA 0.973 5.443 4.470 0.000 0.000 0.292 130 S C -0.098 174.594 174.600 0.152 0.000 1.126 130 S CA -0.708 57.582 58.200 0.149 0.000 0.881 130 S CB 2.679 65.945 63.200 0.110 0.000 1.132 130 S HN 0.714 nan 8.310 nan 0.000 0.492 131 G N -0.328 108.550 108.800 0.129 0.000 2.435 131 G HA2 0.590 4.551 3.960 0.000 0.000 0.296 131 G HA3 0.590 4.551 3.960 0.000 0.000 0.296 131 G C -1.461 173.388 174.900 -0.084 0.000 1.240 131 G CA -0.680 44.568 45.100 0.247 0.000 0.872 131 G HN 0.594 nan 8.290 nan 0.000 0.480 132 E N -0.988 118.951 120.200 -0.434 0.000 2.594 132 E HA 0.108 4.458 4.350 0.000 0.000 0.173 132 E C -0.990 175.007 176.600 -1.005 0.000 0.905 132 E CA -0.213 55.555 56.400 -1.053 0.000 1.344 132 E CB 0.905 29.538 29.700 -1.778 0.000 1.156 132 E HN 0.448 nan 8.360 nan 0.000 0.578 133 W N -0.061 121.277 121.300 0.064 0.000 2.882 133 W HA 0.306 4.966 4.660 0.000 0.000 0.345 133 W C -2.316 174.238 176.519 0.059 0.000 1.125 133 W CA -1.947 55.445 57.345 0.078 0.000 1.167 133 W CB 0.314 29.855 29.460 0.135 0.000 1.431 133 W HN -0.214 nan 8.180 nan 0.000 0.543 134 P HA -0.239 nan 4.420 nan 0.000 0.217 134 P C 1.218 178.590 177.300 0.119 0.000 1.148 134 P CA 2.092 65.268 63.100 0.127 0.000 0.828 134 P CB 0.233 31.995 31.700 0.103 0.000 0.783 135 E N -1.822 118.497 120.200 0.198 0.000 2.442 135 E HA -0.003 4.347 4.350 0.000 0.000 0.195 135 E C 1.414 178.140 176.600 0.211 0.000 1.030 135 E CA 0.830 57.322 56.400 0.153 0.000 0.869 135 E CB -1.316 28.446 29.700 0.103 0.000 0.857 135 E HN 0.197 nan 8.360 nan 0.000 0.505 136 T N 2.052 116.752 114.554 0.243 0.000 2.777 136 T HA -0.108 4.242 4.350 0.000 0.000 0.266 136 T C 1.189 175.820 174.700 -0.115 0.000 1.040 136 T CA 1.567 63.672 62.100 0.008 0.000 1.141 136 T CB -0.146 68.785 68.868 0.105 0.000 0.868 136 T HN 0.130 nan 8.240 nan 0.000 0.444 137 D N 1.195 121.567 120.400 -0.048 0.000 2.084 137 D HA -0.030 4.611 4.640 0.000 0.000 0.194 137 D C 2.112 178.324 176.300 -0.146 0.000 0.990 137 D CA 0.855 54.804 54.000 -0.086 0.000 0.826 137 D CB -0.456 40.317 40.800 -0.045 0.000 0.971 137 D HN 0.368 nan 8.370 nan 0.000 0.453 138 I N 0.553 121.042 120.570 -0.134 0.000 2.163 138 I HA -0.250 3.920 4.170 0.000 0.000 0.243 138 I C 2.424 178.351 176.117 -0.317 0.000 1.085 138 I CA 0.843 62.031 61.300 -0.186 0.000 1.347 138 I CB -0.338 37.564 38.000 -0.163 0.000 1.044 138 I HN -0.088 nan 8.210 nan 0.000 0.408 139 V N 0.934 120.604 119.914 -0.408 0.000 2.273 139 V HA -0.102 4.019 4.120 0.000 0.000 0.242 139 V C 2.661 178.173 176.094 -0.969 0.000 1.035 139 V CA 2.033 63.868 62.300 -0.775 0.000 1.013 139 V CB -1.417 29.918 31.823 -0.813 0.000 0.652 139 V HN 0.529 nan 8.190 nan 0.000 0.452 140 G N 0.154 108.507 108.800 -0.744 0.000 2.469 140 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 140 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 140 G C 1.384 176.041 174.900 -0.404 0.000 1.150 140 G CA 1.446 46.170 45.100 -0.626 0.000 0.763 140 G HN 0.627 nan 8.290 nan 0.000 0.561 141 N N -0.120 118.411 118.700 -0.282 0.000 2.120 141 N HA -0.080 4.660 4.740 0.000 0.000 0.188 141 N C 2.067 177.468 175.510 -0.182 0.000 1.024 141 N CA 0.900 53.849 53.050 -0.169 0.000 0.852 141 N CB -0.179 38.234 38.487 -0.125 0.000 1.003 141 N HN 0.267 nan 8.380 nan 0.000 0.424 142 L N 0.079 121.136 121.223 -0.275 0.000 2.079 142 L HA -0.126 4.214 4.340 0.000 0.000 0.210 142 L C 1.419 178.226 176.870 -0.105 0.000 1.081 142 L CA 1.472 56.182 54.840 -0.217 0.000 0.752 142 L CB -0.341 41.532 42.059 -0.310 0.000 0.896 142 L HN 0.305 nan 8.230 nan 0.000 0.433 143 W N -0.841 120.219 121.300 -0.401 0.000 2.518 143 W HA 0.043 4.703 4.660 0.000 0.000 0.273 143 W C 2.355 178.705 176.519 -0.282 0.000 1.247 143 W CA 0.492 57.549 57.345 -0.481 0.000 1.288 143 W CB -0.762 28.111 29.460 -0.978 0.000 1.107 143 W HN 0.225 nan 8.180 nan 0.000 0.586 144 M N 0.456 120.065 119.600 0.014 0.000 2.394 144 M HA -0.118 4.363 4.480 0.000 0.000 0.264 144 M C 1.913 178.268 176.300 0.091 0.000 1.073 144 M CA 1.211 56.598 55.300 0.146 0.000 1.111 144 M CB -0.416 32.262 32.600 0.130 0.000 1.401 144 M HN -0.178 nan 8.290 nan 0.000 0.448 145 K N 1.120 121.544 120.400 0.039 0.000 2.732 145 K HA -0.106 4.214 4.320 0.000 0.000 0.206 145 K C -0.367 176.251 176.600 0.030 0.000 0.992 145 K CA 0.807 57.109 56.287 0.024 0.000 1.035 145 K CB -0.054 32.445 32.500 -0.002 0.000 0.843 145 K HN 0.348 nan 8.250 nan 0.000 0.488 146 Q N -0.009 119.821 119.800 0.050 0.000 3.428 146 Q HA 0.067 4.407 4.340 0.000 0.000 0.186 146 Q C -2.273 173.765 176.000 0.063 0.000 0.793 146 Q CA -0.962 54.865 55.803 0.039 0.000 0.903 146 Q CB 1.660 30.409 28.738 0.019 0.000 1.510 146 Q HN 0.094 nan 8.270 nan 0.000 0.471 147 P HA -0.302 nan 4.420 nan 0.000 0.219 147 P C 0.939 178.284 177.300 0.074 0.000 1.149 147 P CA 1.385 64.535 63.100 0.084 0.000 0.835 147 P CB 0.388 32.123 31.700 0.059 0.000 0.778 148 E N -0.136 120.090 120.200 0.043 0.000 2.153 148 E HA -0.161 4.190 4.350 0.000 0.000 0.194 148 E C 2.027 178.641 176.600 0.023 0.000 0.988 148 E CA 0.954 57.368 56.400 0.023 0.000 0.811 148 E CB -0.349 29.351 29.700 0.001 0.000 0.746 148 E HN 0.151 nan 8.360 nan 0.000 0.466 149 A N 1.622 124.463 122.820 0.035 0.000 1.869 149 A HA -0.253 4.068 4.320 0.000 0.000 0.218 149 A C 2.476 180.097 177.584 0.061 0.000 1.203 149 A CA 2.452 54.502 52.037 0.022 0.000 0.638 149 A CB -1.136 17.893 19.000 0.049 0.000 0.831 149 A HN 0.432 nan 8.150 nan 0.000 0.450 150 A N -0.581 122.344 122.820 0.174 0.000 1.908 150 A HA -0.215 4.105 4.320 0.000 0.000 0.218 150 A C 2.258 179.891 177.584 0.082 0.000 1.181 150 A CA 1.722 53.824 52.037 0.107 0.000 0.627 150 A CB -0.536 18.548 19.000 0.140 0.000 0.818 150 A HN 0.585 nan 8.150 nan 0.000 0.445 151 R N -0.465 120.071 120.500 0.061 0.000 2.081 151 R HA -0.084 4.257 4.340 0.000 0.000 0.235 151 R C 2.071 178.391 176.300 0.032 0.000 1.131 151 R CA 1.512 57.638 56.100 0.045 0.000 0.960 151 R CB -0.288 30.029 30.300 0.027 0.000 0.856 151 R HN 0.479 nan 8.270 nan 0.000 0.436 152 K N 0.280 120.681 120.400 0.001 0.000 2.288 152 K HA -0.066 4.254 4.320 0.000 0.000 0.201 152 K C 1.846 178.434 176.600 -0.020 0.000 1.048 152 K CA 0.609 56.886 56.287 -0.017 0.000 0.956 152 K CB 0.198 32.665 32.500 -0.055 0.000 0.746 152 K HN 0.139 nan 8.250 nan 0.000 0.461 153 E N 0.374 120.535 120.200 -0.066 0.000 2.107 153 E HA -0.057 4.293 4.350 0.000 0.000 0.191 153 E C 1.896 178.552 176.600 0.093 0.000 0.982 153 E CA 0.860 57.182 56.400 -0.129 0.000 0.809 153 E CB 0.126 29.507 29.700 -0.532 0.000 0.756 153 E HN 0.108 nan 8.360 nan 0.000 0.459 154 S N 0.978 116.783 115.700 0.175 0.000 2.423 154 S HA -0.125 4.345 4.470 0.000 0.000 0.231 154 S C 1.836 176.515 174.600 0.131 0.000 1.014 154 S CA 0.803 59.126 58.200 0.206 0.000 0.965 154 S CB 0.032 63.319 63.200 0.146 0.000 0.785 154 S HN 0.314 nan 8.310 nan 0.000 0.495 155 E N 0.383 120.645 120.200 0.105 0.000 2.076 155 E HA -0.095 4.255 4.350 0.000 0.000 0.190 155 E C 1.789 178.453 176.600 0.106 0.000 0.979 155 E CA 0.509 56.956 56.400 0.079 0.000 0.807 155 E CB -0.165 29.566 29.700 0.051 0.000 0.761 155 E HN 0.490 nan 8.360 nan 0.000 0.454 156 F N 1.572 121.505 119.950 -0.029 0.000 2.095 156 F HA -0.206 4.321 4.527 0.000 0.000 0.298 156 F C 1.898 177.698 175.800 -0.001 0.000 1.104 156 F CA 1.562 59.534 58.000 -0.046 0.000 1.232 156 F CB -0.152 38.788 39.000 -0.100 0.000 0.987 156 F HN -0.002 nan 8.300 nan 0.000 0.475 157 L N -0.417 120.912 121.223 0.175 0.000 2.072 157 L HA -0.153 4.187 4.340 0.000 0.000 0.205 157 L C 2.171 179.059 176.870 0.030 0.000 1.079 157 L CA 1.036 55.932 54.840 0.093 0.000 0.752 157 L CB -0.570 41.613 42.059 0.207 0.000 0.906 157 L HN 0.183 nan 8.230 nan 0.000 0.436 158 L N -1.837 119.412 121.223 0.044 0.000 2.529 158 L HA 0.060 4.401 4.340 0.000 0.000 0.223 158 L C 1.681 178.550 176.870 -0.001 0.000 1.113 158 L CA 0.331 55.183 54.840 0.021 0.000 0.861 158 L CB -0.001 42.075 42.059 0.028 0.000 1.012 158 L HN 0.191 nan 8.230 nan 0.000 0.461 159 T N -2.497 112.049 114.554 -0.014 0.000 3.280 159 T HA 0.029 4.380 4.350 0.000 0.000 0.256 159 T C 1.886 176.558 174.700 -0.047 0.000 0.995 159 T CA 0.453 62.540 62.100 -0.022 0.000 1.144 159 T CB 0.371 69.233 68.868 -0.010 0.000 1.140 159 T HN 0.003 nan 8.240 nan 0.000 0.423 160 S N 1.258 116.913 115.700 -0.076 0.000 2.356 160 S HA -0.149 4.321 4.470 0.000 0.000 0.223 160 S C 2.299 176.804 174.600 -0.159 0.000 1.032 160 S CA 1.168 59.300 58.200 -0.112 0.000 1.005 160 S CB -0.750 62.370 63.200 -0.135 0.000 0.867 160 S HN 0.609 nan 8.310 nan 0.000 0.449 161 c N 2.985 121.432 118.600 -0.255 0.000 2.388 161 c HA -0.067 4.504 4.570 0.000 0.000 0.277 161 c C -0.632 173.409 174.090 -0.081 0.000 1.210 161 c CA 1.308 57.516 56.329 -0.201 0.000 1.743 161 c CB -1.669 40.716 42.510 -0.209 0.000 2.047 161 c HN 0.394 nan 8.230 nan 0.000 0.458 162 P HA -0.076 nan 4.420 nan 0.000 0.220 162 P C 1.268 178.555 177.300 -0.022 0.000 1.148 162 P CA 1.529 64.613 63.100 -0.026 0.000 0.803 162 P CB -0.252 31.438 31.700 -0.017 0.000 0.782 163 E N -0.784 119.400 120.200 -0.026 0.000 2.158 163 E HA -0.057 4.293 4.350 0.000 0.000 0.191 163 E C 2.133 178.718 176.600 -0.025 0.000 0.982 163 E CA 0.534 56.927 56.400 -0.011 0.000 0.823 163 E CB -0.177 29.527 29.700 0.006 0.000 0.766 163 E HN 0.219 nan 8.360 nan 0.000 0.468 164 R N 0.542 121.021 120.500 -0.034 0.000 2.062 164 R HA -0.122 4.218 4.340 0.000 0.000 0.231 164 R C 2.416 178.653 176.300 -0.105 0.000 1.136 164 R CA 0.846 56.909 56.100 -0.061 0.000 0.948 164 R CB -0.399 29.912 30.300 0.020 0.000 0.845 164 R HN 0.077 nan 8.270 nan 0.000 0.430 165 L N 0.968 122.178 121.223 -0.021 0.000 2.013 165 L HA -0.188 4.153 4.340 0.000 0.000 0.212 165 L C 1.982 178.858 176.870 0.010 0.000 1.073 165 L CA 1.650 56.495 54.840 0.008 0.000 0.753 165 L CB -0.705 41.352 42.059 -0.003 0.000 0.890 165 L HN 0.157 nan 8.230 nan 0.000 0.432 166 L N -0.348 120.869 121.223 -0.010 0.000 2.131 166 L HA -0.015 4.326 4.340 0.000 0.000 0.210 166 L C 2.316 179.176 176.870 -0.017 0.000 1.092 166 L CA 1.943 56.781 54.840 -0.003 0.000 0.759 166 L CB -1.379 40.679 42.059 -0.002 0.000 0.903 166 L HN 0.368 nan 8.230 nan 0.000 0.435 167 G N -2.562 106.193 108.800 -0.074 0.000 2.430 167 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 167 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 167 G C 1.441 176.274 174.900 -0.112 0.000 1.146 167 G CA 0.339 45.368 45.100 -0.118 0.000 0.793 167 G HN 0.443 nan 8.290 nan 0.000 0.537 168 H N 0.604 119.647 119.070 -0.045 0.000 2.357 168 H HA 0.094 4.650 4.556 0.000 0.000 0.301 168 H C 2.727 178.095 175.328 0.066 0.000 1.082 168 H CA 0.748 56.782 56.048 -0.023 0.000 1.342 168 H CB -0.306 29.354 29.762 -0.172 0.000 1.389 168 H HN 0.252 nan 8.280 nan 0.000 0.511 169 L N 0.311 121.626 121.223 0.155 0.000 2.079 169 L HA -0.189 4.151 4.340 0.000 0.000 0.210 169 L C 2.456 179.387 176.870 0.102 0.000 1.081 169 L CA 1.385 56.297 54.840 0.121 0.000 0.752 169 L CB -0.258 41.846 42.059 0.076 0.000 0.896 169 L HN 0.295 nan 8.230 nan 0.000 0.433 170 E N -0.005 120.241 120.200 0.077 0.000 2.022 170 E HA -0.093 4.257 4.350 0.000 0.000 0.190 170 E C 2.315 178.952 176.600 0.061 0.000 0.973 170 E CA 0.467 56.899 56.400 0.054 0.000 0.816 170 E CB 0.063 29.780 29.700 0.028 0.000 0.781 170 E HN 0.356 nan 8.360 nan 0.000 0.456 171 R N -0.187 120.348 120.500 0.059 0.000 2.193 171 R HA -0.062 4.279 4.340 0.000 0.000 0.229 171 R C 1.563 177.927 176.300 0.108 0.000 1.110 171 R CA 1.028 57.165 56.100 0.062 0.000 0.988 171 R CB -0.050 30.269 30.300 0.031 0.000 0.871 171 R HN 0.078 nan 8.270 nan 0.000 0.458 172 G N -0.186 108.722 108.800 0.180 0.000 4.044 172 G HA2 0.061 4.021 3.960 0.000 0.000 0.297 172 G HA3 0.061 4.021 3.960 0.000 0.000 0.297 172 G C 0.707 175.659 174.900 0.086 0.000 1.101 172 G CA -0.543 44.657 45.100 0.165 0.000 0.884 172 G HN 0.092 nan 8.290 nan 0.000 0.538 173 R N -0.036 120.508 120.500 0.072 0.000 2.091 173 R HA -0.120 4.220 4.340 0.000 0.000 0.238 173 R C 2.428 178.756 176.300 0.047 0.000 1.136 173 R CA 1.685 57.826 56.100 0.069 0.000 0.959 173 R CB 0.004 30.339 30.300 0.057 0.000 0.856 173 R HN 0.420 nan 8.270 nan 0.000 0.437 174 Q N -0.451 119.348 119.800 -0.001 0.000 2.124 174 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 174 Q C 1.747 177.723 176.000 -0.039 0.000 0.977 174 Q CA 1.440 57.237 55.803 -0.009 0.000 0.850 174 Q CB -0.090 28.616 28.738 -0.052 0.000 0.901 174 Q HN 0.493 nan 8.270 nan 0.000 0.429 175 N N 0.012 118.606 118.700 -0.177 0.000 2.171 175 N HA -0.082 4.658 4.740 0.000 0.000 0.184 175 N C 1.752 177.265 175.510 0.004 0.000 1.021 175 N CA 0.782 53.643 53.050 -0.315 0.000 0.854 175 N CB 0.075 38.014 38.487 -0.914 0.000 0.994 175 N HN 0.207 nan 8.380 nan 0.000 0.426 176 L N 0.904 122.208 121.223 0.135 0.000 2.179 176 L HA -0.011 4.330 4.340 0.000 0.000 0.208 176 L C 1.019 178.072 176.870 0.305 0.000 1.096 176 L CA 0.910 55.920 54.840 0.284 0.000 0.779 176 L CB -0.131 42.080 42.059 0.253 0.000 0.922 176 L HN 0.083 nan 8.230 nan 0.000 0.443 177 E N -0.818 119.522 120.200 0.233 0.000 2.368 177 E HA -0.047 4.304 4.350 0.000 0.000 0.188 177 E C -0.284 176.480 176.600 0.272 0.000 1.061 177 E CA -0.385 56.138 56.400 0.206 0.000 0.933 177 E CB 0.192 29.969 29.700 0.129 0.000 1.091 177 E HN 0.260 nan 8.360 nan 0.000 0.458 178 W N 2.127 123.530 121.300 0.173 0.000 2.261 178 W HA 0.134 4.794 4.660 0.000 0.000 0.323 178 W C -0.014 176.666 176.519 0.268 0.000 1.243 178 W CA -0.538 56.921 57.345 0.190 0.000 1.210 178 W CB 0.710 30.268 29.460 0.163 0.000 1.149 178 W HN -0.297 nan 8.180 nan 0.000 0.562 179 K N 5.694 125.844 120.400 -0.417 0.000 2.954 179 K HA 0.051 4.371 4.320 0.000 0.000 0.171 179 K C -0.745 175.462 176.600 -0.655 0.000 1.079 179 K CA -0.533 55.508 56.287 -0.410 0.000 0.908 179 K CB 0.970 33.356 32.500 -0.189 0.000 1.142 179 K HN 0.594 nan 8.250 nan 0.000 0.613 180 E N 3.991 123.394 120.200 -1.328 0.000 2.383 180 E HA 0.035 4.385 4.350 0.000 0.000 0.257 180 E C -2.079 174.374 176.600 -0.246 0.000 1.079 180 E CA -1.478 54.406 56.400 -0.860 0.000 0.934 180 E CB 0.541 29.579 29.700 -1.103 0.000 0.978 180 E HN 0.115 nan 8.360 nan 0.000 0.462 181 P HA 0.116 nan 4.420 nan 0.000 0.272 181 P C -2.582 174.635 177.300 -0.139 0.000 1.223 181 P CA -1.455 61.564 63.100 -0.135 0.000 0.784 181 P CB 0.481 32.137 31.700 -0.074 0.000 0.923 182 P HA 0.088 nan 4.420 nan 0.000 0.275 182 P C -0.336 176.927 177.300 -0.062 0.000 1.227 182 P CA 0.037 63.025 63.100 -0.187 0.000 0.781 182 P CB 0.551 31.876 31.700 -0.625 0.000 0.906 183 S N 3.169 118.919 115.700 0.082 0.000 2.475 183 S HA 0.446 4.916 4.470 0.000 0.000 0.281 183 S C 0.301 174.992 174.600 0.152 0.000 1.198 183 S CA -0.468 57.789 58.200 0.095 0.000 1.063 183 S CB -0.066 63.205 63.200 0.118 0.000 0.972 183 S HN 0.320 nan 8.310 nan 0.000 0.486 184 M N 3.868 123.517 119.600 0.081 0.000 2.537 184 M HA 0.597 5.077 4.480 0.000 0.000 0.324 184 M C -0.171 176.208 176.300 0.132 0.000 1.187 184 M CA -0.510 54.856 55.300 0.110 0.000 0.993 184 M CB 1.156 33.774 32.600 0.029 0.000 1.666 184 M HN 0.399 nan 8.290 nan 0.000 0.461 185 R N 1.800 122.414 120.500 0.190 0.000 2.584 185 R HA 0.655 4.995 4.340 0.000 0.000 0.276 185 R C -1.872 174.532 176.300 0.174 0.000 1.046 185 R CA -0.825 55.376 56.100 0.168 0.000 0.906 185 R CB 2.263 32.686 30.300 0.204 0.000 1.215 185 R HN 0.635 nan 8.270 nan 0.000 0.449 186 L N 2.037 123.344 121.223 0.141 0.000 2.381 186 L HA 0.562 4.902 4.340 0.000 0.000 0.274 186 L C -0.986 175.962 176.870 0.130 0.000 0.988 186 L CA -0.072 54.861 54.840 0.154 0.000 0.824 186 L CB 1.377 43.532 42.059 0.159 0.000 1.263 186 L HN 0.486 nan 8.230 nan 0.000 0.410 187 K N 3.648 124.124 120.400 0.127 0.000 2.482 187 K HA 0.935 5.255 4.320 0.000 0.000 0.257 187 K C -1.423 175.224 176.600 0.077 0.000 0.969 187 K CA -0.988 55.355 56.287 0.094 0.000 0.842 187 K CB 2.301 34.851 32.500 0.084 0.000 1.359 187 K HN 0.645 nan 8.250 nan 0.000 0.441 188 A N 1.639 124.493 122.820 0.057 0.000 2.374 188 A HA 0.799 5.119 4.320 0.000 0.000 0.317 188 A C -0.874 176.725 177.584 0.024 0.000 1.094 188 A CA -0.760 51.298 52.037 0.034 0.000 0.765 188 A CB 1.083 20.106 19.000 0.037 0.000 1.268 188 A HN 0.888 nan 8.150 nan 0.000 0.438 189 R N 0.634 121.140 120.500 0.010 0.000 2.781 189 R HA 0.722 5.062 4.340 0.000 0.000 0.269 189 R C -3.265 173.034 176.300 -0.001 0.000 1.025 189 R CA -1.798 54.307 56.100 0.007 0.000 0.914 189 R CB 0.498 30.802 30.300 0.007 0.000 1.236 189 R HN 0.355 nan 8.270 nan 0.000 0.465 190 P HA 0.147 nan 4.420 nan 0.000 0.267 190 P C -0.507 176.788 177.300 -0.008 0.000 1.200 190 P CA 0.073 63.172 63.100 -0.002 0.000 0.772 190 P CB 0.977 32.678 31.700 0.001 0.000 0.855 191 G N 1.300 110.094 108.800 -0.010 0.000 3.234 191 G HA2 0.263 4.223 3.960 0.000 0.000 0.159 191 G HA3 0.263 4.223 3.960 0.000 0.000 0.159 191 G C -0.310 174.584 174.900 -0.010 0.000 1.175 191 G CA -0.331 44.760 45.100 -0.015 0.000 0.900 191 G HN 0.380 nan 8.290 nan 0.000 0.621 192 N N 0.069 118.762 118.700 -0.012 0.000 2.379 192 N HA 0.330 5.070 4.740 0.000 0.000 0.260 192 N C 0.187 175.694 175.510 -0.006 0.000 1.254 192 N CA -0.278 52.767 53.050 -0.008 0.000 0.958 192 N CB 0.692 39.173 38.487 -0.009 0.000 1.208 192 N HN 0.242 nan 8.380 nan 0.000 0.532 193 S N 0.367 116.065 115.700 -0.003 0.000 3.448 193 S HA 0.179 4.650 4.470 0.000 0.000 0.408 193 S C 1.205 175.805 174.600 -0.001 0.000 1.128 193 S CA 0.984 59.183 58.200 -0.001 0.000 1.339 193 S CB -1.232 61.968 63.200 -0.000 0.000 0.915 193 S HN 0.803 nan 8.310 nan 0.000 0.546 194 G N 2.838 111.639 108.800 0.001 0.000 2.157 194 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 194 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 194 G C 0.126 175.027 174.900 0.002 0.000 0.979 194 G CA 0.120 45.222 45.100 0.004 0.000 0.650 194 G HN 0.716 nan 8.290 nan 0.000 0.529 195 S N -0.961 114.736 115.700 -0.005 0.000 2.648 195 S HA 0.875 5.345 4.470 0.000 0.000 0.305 195 S C -0.100 174.490 174.600 -0.017 0.000 1.094 195 S CA -0.069 58.123 58.200 -0.014 0.000 0.983 195 S CB 2.193 65.378 63.200 -0.024 0.000 1.101 195 S HN 0.520 nan 8.310 nan 0.000 0.514 196 S N 0.295 115.976 115.700 -0.032 0.000 2.599 196 S HA 0.762 5.232 4.470 0.000 0.000 0.287 196 S C -1.463 173.092 174.600 -0.075 0.000 1.105 196 S CA -0.518 57.660 58.200 -0.037 0.000 0.899 196 S CB 1.442 64.629 63.200 -0.022 0.000 1.100 196 S HN 0.430 nan 8.310 nan 0.000 0.482 197 V N 3.647 123.519 119.914 -0.069 0.000 2.483 197 V HA 0.468 4.588 4.120 0.000 0.000 0.297 197 V C -0.786 175.256 176.094 -0.087 0.000 1.027 197 V CA -0.592 61.651 62.300 -0.095 0.000 0.855 197 V CB 1.447 33.237 31.823 -0.055 0.000 0.995 197 V HN 0.703 nan 8.190 nan 0.000 0.424 198 L N 3.953 125.082 121.223 -0.157 0.000 2.325 198 L HA 0.651 4.991 4.340 0.000 0.000 0.279 198 L C 0.092 176.963 176.870 0.003 0.000 1.054 198 L CA -0.194 54.590 54.840 -0.093 0.000 0.804 198 L CB 1.668 43.604 42.059 -0.205 0.000 1.200 198 L HN 0.532 nan 8.230 nan 0.000 0.436 199 T N 1.358 115.974 114.554 0.105 0.000 2.864 199 T HA 0.165 4.516 4.350 0.000 0.000 0.299 199 T C -0.654 174.171 174.700 0.208 0.000 1.011 199 T CA -0.306 61.891 62.100 0.162 0.000 0.975 199 T CB 1.099 70.037 68.868 0.116 0.000 0.962 199 T HN 0.611 nan 8.240 nan 0.000 0.448 200 c N 4.538 123.272 118.600 0.223 0.000 2.325 200 c HA 0.818 5.388 4.570 0.000 0.000 0.347 200 c C 0.565 174.774 174.090 0.199 0.000 1.263 200 c CA -0.309 56.122 56.329 0.169 0.000 1.806 200 c CB -1.847 40.669 42.510 0.010 0.000 2.405 200 c HN 0.979 nan 8.230 nan 0.000 0.537 201 A N 4.912 127.874 122.820 0.237 0.000 2.331 201 A HA 0.846 5.166 4.320 0.000 0.000 0.320 201 A C -0.372 177.261 177.584 0.081 0.000 1.138 201 A CA -0.290 51.856 52.037 0.182 0.000 0.790 201 A CB 1.054 20.136 19.000 0.136 0.000 1.206 201 A HN 1.539 nan 8.150 nan 0.000 0.470 202 A N 2.151 124.920 122.820 -0.085 0.000 2.273 202 A HA 0.758 5.078 4.320 0.000 0.000 0.315 202 A C -1.010 176.428 177.584 -0.242 0.000 1.256 202 A CA -0.330 51.629 52.037 -0.130 0.000 0.851 202 A CB 0.059 18.866 19.000 -0.322 0.000 1.172 202 A HN 0.618 nan 8.150 nan 0.000 0.508 203 F N 1.157 121.111 119.950 0.007 0.000 2.425 203 F HA 0.467 4.994 4.527 0.000 0.000 0.331 203 F C 1.298 177.260 175.800 0.271 0.000 1.085 203 F CA -0.312 57.749 58.000 0.101 0.000 1.028 203 F CB 1.656 40.699 39.000 0.073 0.000 1.177 203 F HN 0.626 nan 8.300 nan 0.000 0.487 204 S N 1.978 117.939 115.700 0.435 0.000 3.292 204 S HA -0.213 4.258 4.470 0.000 0.000 0.360 204 S C -0.646 174.173 174.600 0.364 0.000 0.930 204 S CA 0.460 58.862 58.200 0.337 0.000 1.317 204 S CB -1.983 61.398 63.200 0.301 0.000 0.920 204 S HN 0.564 nan 8.310 nan 0.000 0.540 205 F N -1.064 119.012 119.950 0.209 0.000 2.598 205 F HA 0.913 5.441 4.527 0.000 0.000 0.327 205 F C -0.723 175.327 175.800 0.416 0.000 1.057 205 F CA -1.923 56.149 58.000 0.119 0.000 0.957 205 F CB 1.059 39.934 39.000 -0.208 0.000 1.278 205 F HN 0.078 nan 8.300 nan 0.000 0.484 206 Y N 2.118 122.569 120.300 0.252 0.000 2.436 206 Y HA 0.495 5.046 4.550 0.000 0.000 0.327 206 Y C -3.008 173.003 175.900 0.186 0.000 1.138 206 Y CA -2.399 55.902 58.100 0.336 0.000 1.042 206 Y CB 2.316 41.199 38.460 0.706 0.000 1.302 206 Y HN 0.518 nan 8.280 nan 0.000 0.439 207 P HA 0.170 nan 4.420 nan 0.000 0.274 207 P C -2.429 174.730 177.300 -0.235 0.000 1.260 207 P CA -1.095 61.501 63.100 -0.839 0.000 0.793 207 P CB 0.802 32.129 31.700 -0.623 0.000 1.048 208 P HA -0.001 nan 4.420 nan 0.000 0.233 208 P C -0.026 177.246 177.300 -0.047 0.000 1.167 208 P CA 0.998 63.828 63.100 -0.450 0.000 0.770 208 P CB 0.210 31.335 31.700 -0.958 0.000 0.837 209 E N 0.690 120.841 120.200 -0.081 0.000 2.223 209 E HA 0.436 4.786 4.350 0.000 0.000 0.282 209 E C -0.285 176.318 176.600 0.004 0.000 1.046 209 E CA -0.026 56.332 56.400 -0.071 0.000 0.857 209 E CB 0.336 29.951 29.700 -0.141 0.000 1.055 209 E HN 0.058 nan 8.360 nan 0.000 0.409 210 L N 2.290 123.486 121.223 -0.045 0.000 2.505 210 L HA 0.454 4.794 4.340 0.000 0.000 0.259 210 L C -1.584 175.139 176.870 -0.245 0.000 0.952 210 L CA -0.565 54.168 54.840 -0.178 0.000 0.840 210 L CB 1.673 43.482 42.059 -0.416 0.000 1.358 210 L HN 0.345 nan 8.230 nan 0.000 0.409 211 K N 3.554 123.785 120.400 -0.283 0.000 2.292 211 K HA 0.568 4.889 4.320 0.000 0.000 0.257 211 K C -1.782 174.657 176.600 -0.268 0.000 0.940 211 K CA -0.465 55.705 56.287 -0.195 0.000 0.811 211 K CB 1.077 33.509 32.500 -0.115 0.000 1.120 211 K HN 0.487 nan 8.250 nan 0.000 0.428 212 F N 3.392 123.251 119.950 -0.151 0.000 2.443 212 F HA 0.456 4.983 4.527 0.000 0.000 0.335 212 F C 0.165 175.848 175.800 -0.195 0.000 1.104 212 F CA -0.507 57.362 58.000 -0.220 0.000 1.013 212 F CB 1.558 40.396 39.000 -0.270 0.000 1.136 212 F HN 0.458 nan 8.300 nan 0.000 0.470 213 R N 2.364 122.849 120.500 -0.024 0.000 2.533 213 R HA 0.593 4.933 4.340 0.000 0.000 0.288 213 R C -2.121 174.140 176.300 -0.065 0.000 1.039 213 R CA -0.638 55.454 56.100 -0.013 0.000 0.909 213 R CB 0.934 31.247 30.300 0.022 0.000 1.195 213 R HN 0.370 nan 8.270 nan 0.000 0.438 214 F N 2.956 122.966 119.950 0.102 0.000 2.379 214 F HA 0.491 5.018 4.527 0.000 0.000 0.332 214 F C 0.038 175.923 175.800 0.142 0.000 1.096 214 F CA -0.628 57.446 58.000 0.122 0.000 1.105 214 F CB 1.467 40.521 39.000 0.090 0.000 1.189 214 F HN 0.280 nan 8.300 nan 0.000 0.515 215 L N 3.463 124.916 121.223 0.384 0.000 2.409 215 L HA 0.508 4.848 4.340 0.000 0.000 0.272 215 L C -0.375 176.604 176.870 0.181 0.000 0.980 215 L CA -0.720 54.258 54.840 0.230 0.000 0.826 215 L CB 2.039 44.180 42.059 0.137 0.000 1.268 215 L HN 0.498 nan 8.230 nan 0.000 0.407 216 R N 3.933 124.455 120.500 0.037 0.000 2.215 216 R HA 0.279 4.620 4.340 0.000 0.000 0.336 216 R C -0.372 175.840 176.300 -0.147 0.000 0.996 216 R CA -0.333 55.602 56.100 -0.274 0.000 0.847 216 R CB 0.440 30.493 30.300 -0.411 0.000 1.127 216 R HN 0.718 nan 8.270 nan 0.000 0.465 217 N N 3.203 121.840 118.700 -0.105 0.000 2.738 217 N HA -0.192 4.548 4.740 0.000 0.000 0.249 217 N C 0.488 175.989 175.510 -0.015 0.000 1.047 217 N CA 1.374 54.402 53.050 -0.037 0.000 0.707 217 N CB -1.053 37.389 38.487 -0.074 0.000 0.937 217 N HN 1.093 nan 8.380 nan 0.000 0.545 218 G N -1.855 106.949 108.800 0.007 0.000 2.168 218 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 218 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 218 G C -0.191 174.721 174.900 0.020 0.000 0.977 218 G CA 0.612 45.723 45.100 0.019 0.000 0.659 218 G HN 0.405 nan 8.290 nan 0.000 0.533 219 L N 0.829 122.062 121.223 0.017 0.000 2.356 219 L HA 0.817 5.157 4.340 0.000 0.000 0.277 219 L C 0.891 177.793 176.870 0.053 0.000 0.996 219 L CA -0.309 54.545 54.840 0.023 0.000 0.822 219 L CB 1.363 43.425 42.059 0.004 0.000 1.256 219 L HN 0.771 nan 8.230 nan 0.000 0.413 220 A N 2.763 125.618 122.820 0.058 0.000 2.615 220 A HA 0.130 4.450 4.320 0.000 0.000 0.240 220 A C 0.975 178.620 177.584 0.102 0.000 1.003 220 A CA 1.290 53.376 52.037 0.081 0.000 0.778 220 A CB 0.024 19.058 19.000 0.057 0.000 0.907 220 A HN 0.779 nan 8.150 nan 0.000 0.507 221 S N 1.082 116.876 115.700 0.157 0.000 2.960 221 S HA 0.506 4.976 4.470 0.000 0.000 0.256 221 S C 0.405 175.106 174.600 0.167 0.000 1.017 221 S CA 1.177 59.481 58.200 0.174 0.000 1.144 221 S CB -0.760 62.601 63.200 0.268 0.000 1.109 221 S HN 2.653 nan 8.310 nan 0.000 0.638 222 G N 0.741 109.640 108.800 0.165 0.000 2.408 222 G HA2 -0.038 3.923 3.960 0.000 0.000 0.682 222 G HA3 -0.038 3.923 3.960 0.000 0.000 0.682 222 G C 0.107 175.147 174.900 0.234 0.000 1.303 222 G CA 0.045 45.236 45.100 0.152 0.000 0.966 222 G HN 0.796 nan 8.290 nan 0.000 0.560 223 S N -0.783 115.036 115.700 0.199 0.000 2.603 223 S HA 0.580 5.050 4.470 0.000 0.000 0.232 223 S C 1.607 176.357 174.600 0.250 0.000 1.016 223 S CA 1.054 59.373 58.200 0.199 0.000 0.976 223 S CB 0.528 63.792 63.200 0.106 0.000 0.921 223 S HN 2.871 nan 8.310 nan 0.000 0.516 224 G N 1.932 110.883 108.800 0.252 0.000 2.828 224 G HA2 -0.189 3.772 3.960 0.000 0.000 0.463 224 G HA3 -0.189 3.772 3.960 0.000 0.000 0.463 224 G C -0.992 173.933 174.900 0.042 0.000 1.394 224 G CA -0.666 44.535 45.100 0.168 0.000 0.862 224 G HN 0.365 nan 8.290 nan 0.000 0.540 225 N N 0.771 119.472 118.700 0.002 0.000 2.482 225 N HA 0.428 5.168 4.740 0.000 0.000 0.242 225 N C 0.764 176.225 175.510 -0.081 0.000 1.100 225 N CA 0.398 53.433 53.050 -0.025 0.000 0.946 225 N CB -0.335 38.150 38.487 -0.004 0.000 1.227 225 N HN 0.954 nan 8.380 nan 0.000 0.508 226 C N 0.073 119.287 119.300 -0.143 0.000 2.351 226 C HA 0.887 5.348 4.460 0.000 0.000 0.359 226 C C 0.491 175.262 174.990 -0.365 0.000 1.193 226 C CA -0.761 58.085 59.018 -0.288 0.000 2.270 226 C CB 0.646 28.254 27.740 -0.219 0.000 2.369 226 C HN 0.466 nan 8.230 nan 0.000 0.553 227 S N -0.348 114.947 115.700 -0.676 0.000 2.565 227 S HA 0.788 5.258 4.470 0.000 0.000 0.269 227 S C -0.780 173.319 174.600 -0.836 0.000 1.153 227 S CA -0.401 57.350 58.200 -0.749 0.000 0.835 227 S CB 2.157 64.823 63.200 -0.889 0.000 1.122 227 S HN 0.975 nan 8.310 nan 0.000 0.462 228 T N 0.657 114.957 114.554 -0.423 0.000 2.901 228 T HA 0.920 5.271 4.350 0.000 0.000 0.293 228 T C -0.219 174.520 174.700 0.066 0.000 1.084 228 T CA -0.789 61.251 62.100 -0.101 0.000 1.008 228 T CB 1.960 70.856 68.868 0.047 0.000 1.170 228 T HN 0.998 nan 8.240 nan 0.000 0.509 229 G N 1.356 110.322 108.800 0.277 0.000 2.632 229 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 229 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 229 G C -3.327 171.762 174.900 0.315 0.000 1.465 229 G CA -1.099 44.181 45.100 0.300 0.000 0.824 229 G HN 0.522 nan 8.290 nan 0.000 0.509 230 P HA 0.225 nan 4.420 nan 0.000 0.274 230 P C -0.351 176.947 177.300 -0.004 0.000 1.231 230 P CA -0.312 62.811 63.100 0.038 0.000 0.790 230 P CB 1.703 33.441 31.700 0.065 0.000 0.951 231 N N -0.069 118.560 118.700 -0.119 0.000 2.203 231 N HA 0.159 4.899 4.740 0.000 0.000 0.207 231 N C 1.305 176.800 175.510 -0.026 0.000 1.130 231 N CA 0.670 53.701 53.050 -0.032 0.000 0.861 231 N CB -0.196 38.287 38.487 -0.007 0.000 1.005 231 N HN 0.690 nan 8.380 nan 0.000 0.507 232 G N 1.169 109.939 108.800 -0.050 0.000 2.184 232 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 232 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 232 G C 0.209 175.082 174.900 -0.045 0.000 0.975 232 G CA 0.767 45.847 45.100 -0.033 0.000 0.642 232 G HN 0.562 nan 8.290 nan 0.000 0.536 233 D N -2.142 118.219 120.400 -0.066 0.000 2.615 233 D HA 0.429 5.070 4.640 0.000 0.000 0.274 233 D C 1.428 177.665 176.300 -0.104 0.000 1.512 233 D CA 1.066 55.026 54.000 -0.067 0.000 0.803 233 D CB -0.343 40.437 40.800 -0.033 0.000 1.182 233 D HN 1.565 nan 8.370 nan 0.000 0.473 234 G N 0.486 109.198 108.800 -0.147 0.000 2.307 234 G HA2 -0.209 3.752 3.960 0.000 0.000 0.210 234 G HA3 -0.209 3.752 3.960 0.000 0.000 0.210 234 G C 0.421 175.228 174.900 -0.155 0.000 1.005 234 G CA 0.207 45.205 45.100 -0.169 0.000 0.634 234 G HN 0.888 nan 8.290 nan 0.000 0.496 235 S N 0.153 115.785 115.700 -0.114 0.000 2.730 235 S HA 0.879 5.350 4.470 0.000 0.000 0.284 235 S C -0.228 174.091 174.600 -0.468 0.000 1.153 235 S CA -0.704 57.489 58.200 -0.011 0.000 0.995 235 S CB 1.757 65.081 63.200 0.206 0.000 1.058 235 S HN 0.433 nan 8.310 nan 0.000 0.552 236 F N -0.461 119.323 119.950 -0.276 0.000 2.572 236 F HA 0.604 5.131 4.527 0.000 0.000 0.342 236 F C 0.367 176.022 175.800 -0.241 0.000 1.064 236 F CA -0.847 56.928 58.000 -0.374 0.000 1.008 236 F CB 1.212 39.862 39.000 -0.583 0.000 1.303 236 F HN 0.832 nan 8.300 nan 0.000 0.492 237 H N -0.284 118.885 119.070 0.165 0.000 2.771 237 H HA 0.776 5.332 4.556 0.000 0.000 0.361 237 H C -1.481 174.117 175.328 0.450 0.000 1.108 237 H CA -0.578 55.651 56.048 0.301 0.000 1.201 237 H CB 1.501 31.357 29.762 0.157 0.000 1.681 237 H HN 0.851 nan 8.280 nan 0.000 0.534 238 A N 3.439 126.583 122.820 0.540 0.000 2.530 238 A HA 0.725 5.045 4.320 0.000 0.000 0.288 238 A C -1.985 175.940 177.584 0.569 0.000 1.172 238 A CA -0.405 51.917 52.037 0.474 0.000 0.733 238 A CB 1.261 20.509 19.000 0.412 0.000 1.320 238 A HN 0.862 nan 8.150 nan 0.000 0.419 239 W N -0.979 120.445 121.300 0.206 0.000 3.464 239 W HA 0.684 5.344 4.660 0.000 0.000 0.292 239 W C -1.152 175.177 176.519 -0.317 0.000 1.262 239 W CA -0.206 57.117 57.345 -0.038 0.000 1.202 239 W CB 0.755 30.241 29.460 0.043 0.000 1.334 239 W HN 0.947 nan 8.180 nan 0.000 0.561 240 S N 2.703 118.158 115.700 -0.409 0.000 2.538 240 S HA 0.796 5.267 4.470 0.000 0.000 0.288 240 S C -1.233 173.411 174.600 0.073 0.000 1.108 240 S CA -0.753 57.230 58.200 -0.361 0.000 0.971 240 S CB 0.608 63.319 63.200 -0.814 0.000 1.041 240 S HN 0.573 nan 8.310 nan 0.000 0.483 241 L N 4.168 125.443 121.223 0.086 0.000 2.329 241 L HA 0.708 5.049 4.340 0.000 0.000 0.279 241 L C -1.040 175.766 176.870 -0.106 0.000 1.014 241 L CA -0.998 53.868 54.840 0.043 0.000 0.814 241 L CB 1.615 43.704 42.059 0.050 0.000 1.257 241 L HN 0.507 nan 8.230 nan 0.000 0.424 242 L N 2.739 123.772 121.223 -0.316 0.000 2.409 242 L HA 0.403 4.743 4.340 0.000 0.000 0.272 242 L C -0.393 176.244 176.870 -0.389 0.000 0.980 242 L CA -0.089 54.445 54.840 -0.511 0.000 0.826 242 L CB 2.152 43.512 42.059 -1.166 0.000 1.268 242 L HN 0.599 nan 8.230 nan 0.000 0.407 243 E N 4.303 124.336 120.200 -0.278 0.000 2.200 243 E HA 0.571 4.921 4.350 0.000 0.000 0.283 243 E C -1.198 175.266 176.600 -0.227 0.000 1.015 243 E CA -0.611 55.668 56.400 -0.201 0.000 0.819 243 E CB 1.189 30.818 29.700 -0.118 0.000 1.081 243 E HN 0.534 nan 8.360 nan 0.000 0.397 244 V N 1.224 121.018 119.914 -0.200 0.000 3.126 244 V HA 0.518 4.638 4.120 0.000 0.000 0.314 244 V C -0.262 175.808 176.094 -0.040 0.000 1.138 244 V CA -1.259 60.957 62.300 -0.140 0.000 1.034 244 V CB 1.617 33.324 31.823 -0.194 0.000 1.075 244 V HN 0.639 nan 8.190 nan 0.000 0.442 245 K N 1.212 121.622 120.400 0.017 0.000 2.350 245 K HA 0.298 4.618 4.320 0.000 0.000 0.279 245 K C 0.162 176.785 176.600 0.039 0.000 1.027 245 K CA -0.393 55.909 56.287 0.026 0.000 0.969 245 K CB 0.580 33.103 32.500 0.038 0.000 0.954 245 K HN 0.759 nan 8.250 nan 0.000 0.474 246 R N 1.307 121.824 120.500 0.028 0.000 2.585 246 R HA -0.036 4.304 4.340 0.000 0.000 0.275 246 R C 0.959 177.292 176.300 0.056 0.000 1.018 246 R CA 1.953 58.074 56.100 0.035 0.000 1.072 246 R CB 0.198 30.513 30.300 0.025 0.000 0.953 246 R HN 0.990 nan 8.270 nan 0.000 0.419 247 G N 2.354 111.198 108.800 0.072 0.000 2.241 247 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 247 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 247 G C 0.640 175.621 174.900 0.134 0.000 0.998 247 G CA 0.294 45.455 45.100 0.101 0.000 0.621 247 G HN 0.709 nan 8.290 nan 0.000 0.519 248 D N 0.610 121.082 120.400 0.120 0.000 2.340 248 D HA 0.118 4.758 4.640 0.000 0.000 0.220 248 D C 1.984 178.378 176.300 0.155 0.000 1.039 248 D CA 0.789 54.876 54.000 0.144 0.000 0.866 248 D CB 0.249 41.160 40.800 0.184 0.000 0.913 248 D HN 0.560 nan 8.370 nan 0.000 0.523 249 E N 0.326 120.618 120.200 0.152 0.000 2.086 249 E HA -0.234 4.116 4.350 0.000 0.000 0.200 249 E C 1.935 178.626 176.600 0.151 0.000 1.012 249 E CA 1.262 57.775 56.400 0.188 0.000 0.812 249 E CB -0.710 29.070 29.700 0.133 0.000 0.743 249 E HN 0.543 nan 8.360 nan 0.000 0.453 250 H N -0.784 118.281 119.070 -0.008 0.000 2.568 250 H HA -0.028 4.528 4.556 0.000 0.000 0.281 250 H C 0.783 175.975 175.328 -0.226 0.000 1.028 250 H CA 1.190 57.173 56.048 -0.108 0.000 1.199 250 H CB -0.366 29.297 29.762 -0.166 0.000 1.352 250 H HN 0.400 nan 8.280 nan 0.000 0.605 251 H N -0.760 118.130 119.070 -0.301 0.000 2.562 251 H HA 0.147 4.703 4.556 0.000 0.000 0.267 251 H C -0.187 174.914 175.328 -0.379 0.000 0.959 251 H CA 0.021 55.826 56.048 -0.406 0.000 1.204 251 H CB 0.280 29.679 29.762 -0.604 0.000 1.430 251 H HN 0.257 nan 8.280 nan 0.000 0.545 252 Y N 0.857 121.198 120.300 0.067 0.000 2.352 252 Y HA 0.354 4.905 4.550 0.000 0.000 0.326 252 Y C 0.194 176.172 175.900 0.131 0.000 1.166 252 Y CA -0.642 57.520 58.100 0.105 0.000 1.182 252 Y CB 1.092 39.601 38.460 0.082 0.000 1.216 252 Y HN 0.051 nan 8.280 nan 0.000 0.474 253 Q N 0.898 120.897 119.800 0.332 0.000 2.484 253 Q HA 0.606 4.946 4.340 0.000 0.000 0.285 253 Q C -1.534 174.636 176.000 0.283 0.000 1.097 253 Q CA -0.968 54.980 55.803 0.242 0.000 0.802 253 Q CB 2.998 31.822 28.738 0.144 0.000 1.444 253 Q HN 0.767 nan 8.270 nan 0.000 0.429 254 c N 1.044 119.740 118.600 0.160 0.000 2.408 254 c HA 0.553 5.124 4.570 0.000 0.000 0.321 254 c C -1.087 172.996 174.090 -0.012 0.000 1.245 254 c CA -0.055 56.283 56.329 0.015 0.000 1.523 254 c CB 1.163 43.659 42.510 -0.024 0.000 2.178 254 c HN 0.852 nan 8.230 nan 0.000 0.488 255 Q N 3.624 123.389 119.800 -0.058 0.000 2.337 255 Q HA 0.704 5.045 4.340 0.000 0.000 0.270 255 Q C -1.084 174.847 176.000 -0.115 0.000 1.043 255 Q CA -0.485 55.283 55.803 -0.059 0.000 0.794 255 Q CB 2.092 30.814 28.738 -0.028 0.000 1.281 255 Q HN 0.848 nan 8.270 nan 0.000 0.446 256 V N 0.320 120.135 119.914 -0.166 0.000 2.769 256 V HA 0.663 4.783 4.120 0.000 0.000 0.312 256 V C -0.785 175.182 176.094 -0.212 0.000 1.061 256 V CA -0.774 61.357 62.300 -0.282 0.000 0.931 256 V CB 2.000 33.540 31.823 -0.471 0.000 1.010 256 V HN 0.754 nan 8.190 nan 0.000 0.433 257 E N 3.086 123.159 120.200 -0.212 0.000 2.183 257 E HA 0.547 4.898 4.350 0.000 0.000 0.271 257 E C -1.281 175.264 176.600 -0.092 0.000 0.919 257 E CA -0.504 55.815 56.400 -0.134 0.000 0.781 257 E CB 2.176 31.809 29.700 -0.111 0.000 1.140 257 E HN 0.911 nan 8.360 nan 0.000 0.402 258 H N 1.391 120.342 119.070 -0.198 0.000 3.112 258 H HA 0.054 4.610 4.556 0.000 0.000 0.347 258 H C -0.092 175.150 175.328 -0.144 0.000 1.188 258 H CA -0.178 55.753 56.048 -0.196 0.000 1.240 258 H CB 1.493 31.103 29.762 -0.253 0.000 1.920 258 H HN 0.556 nan 8.280 nan 0.000 0.535 259 E N 2.114 122.061 120.200 -0.421 0.000 2.273 259 E HA -0.113 4.238 4.350 0.000 0.000 0.198 259 E C 1.650 178.154 176.600 -0.160 0.000 1.002 259 E CA 1.203 57.432 56.400 -0.284 0.000 0.828 259 E CB 0.135 29.631 29.700 -0.340 0.000 0.747 259 E HN 0.665 nan 8.360 nan 0.000 0.491 260 G N 0.192 108.969 108.800 -0.037 0.000 2.985 260 G HA2 0.101 4.061 3.960 0.000 0.000 0.209 260 G HA3 0.101 4.061 3.960 0.000 0.000 0.209 260 G C 0.348 175.256 174.900 0.014 0.000 1.165 260 G CA -0.154 44.963 45.100 0.028 0.000 0.776 260 G HN 0.001 nan 8.290 nan 0.000 0.541 261 L N 0.127 121.358 121.223 0.014 0.000 2.329 261 L HA 0.502 4.843 4.340 0.000 0.000 0.279 261 L C 1.545 178.398 176.870 -0.029 0.000 1.014 261 L CA -0.931 53.900 54.840 -0.017 0.000 0.814 261 L CB 2.012 44.054 42.059 -0.027 0.000 1.257 261 L HN 0.033 nan 8.230 nan 0.000 0.424 262 A N 2.746 125.550 122.820 -0.027 0.000 2.019 262 A HA -0.046 4.275 4.320 0.000 0.000 0.219 262 A C 0.656 178.223 177.584 -0.028 0.000 1.164 262 A CA 1.184 53.205 52.037 -0.026 0.000 0.644 262 A CB -0.109 18.879 19.000 -0.020 0.000 0.805 262 A HN 0.810 nan 8.150 nan 0.000 0.449 263 Q N -2.272 117.509 119.800 -0.031 0.000 2.633 263 Q HA 0.461 4.801 4.340 0.000 0.000 0.289 263 Q C -3.247 172.729 176.000 -0.039 0.000 0.940 263 Q CA -2.076 53.708 55.803 -0.032 0.000 0.785 263 Q CB 0.207 28.930 28.738 -0.025 0.000 1.467 263 Q HN -0.018 nan 8.270 nan 0.000 0.401 264 P HA 0.001 nan 4.420 nan 0.000 0.269 264 P C -1.120 176.149 177.300 -0.051 0.000 1.200 264 P CA -0.147 62.920 63.100 -0.054 0.000 0.779 264 P CB 0.259 31.931 31.700 -0.047 0.000 0.841 265 L N 2.268 123.451 121.223 -0.067 0.000 2.342 265 L HA 0.358 4.699 4.340 0.000 0.000 0.276 265 L C -0.551 176.292 176.870 -0.046 0.000 0.997 265 L CA 0.034 54.840 54.840 -0.057 0.000 0.838 265 L CB 1.008 43.022 42.059 -0.075 0.000 1.224 265 L HN 0.250 nan 8.230 nan 0.000 0.416 266 T N 4.190 118.731 114.554 -0.022 0.000 2.817 266 T HA 0.570 4.921 4.350 0.000 0.000 0.293 266 T C -0.137 174.568 174.700 0.008 0.000 0.964 266 T CA -0.329 61.769 62.100 -0.003 0.000 1.085 266 T CB 1.183 70.057 68.868 0.011 0.000 0.921 266 T HN 0.339 nan 8.240 nan 0.000 0.502 267 V N 3.148 123.076 119.914 0.023 0.000 2.581 267 V HA 0.463 4.583 4.120 0.000 0.000 0.303 267 V C -0.326 175.808 176.094 0.067 0.000 1.041 267 V CA -0.887 61.438 62.300 0.041 0.000 0.907 267 V CB 2.106 33.957 31.823 0.047 0.000 0.994 267 V HN 0.861 nan 8.190 nan 0.000 0.442 268 D N 2.144 122.583 120.400 0.066 0.000 2.342 268 D HA 0.523 5.163 4.640 0.000 0.000 0.243 268 D C -0.303 176.047 176.300 0.084 0.000 1.019 268 D CA -0.563 53.483 54.000 0.076 0.000 0.864 268 D CB 1.716 42.550 40.800 0.056 0.000 1.315 268 D HN 0.228 nan 8.370 nan 0.000 0.468 269 L N 0.000 121.281 121.223 0.097 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.897 54.840 0.095 0.000 0.813 269 L CB 0.000 42.124 42.059 0.108 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502