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 1h5q_1_G DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.314 177.300 0.023 0.000 1.155 3 P CA 0.000 63.110 63.100 0.017 0.000 0.800 3 P CB 0.000 31.711 31.700 0.018 0.000 0.726 4 G N -0.668 108.155 108.800 0.039 0.000 2.337 4 G HA2 0.377 4.337 3.960 0.000 0.000 0.310 4 G HA3 0.377 4.337 3.960 0.000 0.000 0.310 4 G C -2.209 172.748 174.900 0.095 0.000 1.534 4 G CA -0.809 44.328 45.100 0.061 0.000 0.982 4 G HN 0.553 nan 8.290 nan 0.000 0.672 5 F N 2.027 121.951 119.950 -0.044 0.000 2.371 5 F HA 0.729 5.256 4.527 0.000 0.000 0.363 5 F C 0.115 175.873 175.800 -0.071 0.000 1.122 5 F CA -0.161 57.799 58.000 -0.068 0.000 1.129 5 F CB 1.538 40.474 39.000 -0.107 0.000 1.173 5 F HN 0.435 nan 8.300 nan 0.000 0.489 6 T N 7.699 121.954 114.554 -0.498 0.000 2.848 6 T HA 0.539 4.890 4.350 0.000 0.000 0.285 6 T C -0.478 173.920 174.700 -0.504 0.000 0.995 6 T CA -0.492 61.367 62.100 -0.402 0.000 0.970 6 T CB 1.371 70.118 68.868 -0.201 0.000 0.976 6 T HN 0.411 nan 8.240 nan 0.000 0.441 7 I N 2.577 122.879 120.570 -0.447 0.000 2.355 7 I HA 0.443 4.613 4.170 0.000 0.000 0.288 7 I C 0.089 175.914 176.117 -0.486 0.000 0.999 7 I CA -0.539 60.500 61.300 -0.435 0.000 1.163 7 I CB 1.633 39.368 38.000 -0.440 0.000 1.316 7 I HN 0.502 nan 8.210 nan 0.000 0.454 8 S N 5.714 121.176 115.700 -0.396 0.000 2.454 8 S HA 0.524 4.994 4.470 0.000 0.000 0.306 8 S C -0.254 174.222 174.600 -0.206 0.000 1.100 8 S CA -0.397 57.628 58.200 -0.293 0.000 1.087 8 S CB 0.685 63.804 63.200 -0.135 0.000 1.019 8 S HN 0.415 nan 8.310 nan 0.000 0.480 9 F N 3.444 123.377 119.950 -0.029 0.000 2.708 9 F HA 0.342 4.870 4.527 0.000 0.000 0.300 9 F C 0.478 176.269 175.800 -0.016 0.000 1.118 9 F CA -0.857 57.128 58.000 -0.025 0.000 1.307 9 F CB -0.143 38.843 39.000 -0.022 0.000 0.986 9 F HN 0.295 nan 8.300 nan 0.000 0.522 10 V N 2.235 122.228 119.914 0.131 0.000 2.694 10 V HA -0.048 4.073 4.120 0.000 0.000 0.306 10 V C 0.877 177.016 176.094 0.075 0.000 1.054 10 V CA 0.270 62.620 62.300 0.084 0.000 1.161 10 V CB -0.026 31.824 31.823 0.045 0.000 0.916 10 V HN 0.582 nan 8.190 nan 0.000 0.490 11 N N 2.189 120.926 118.700 0.061 0.000 2.776 11 N HA -0.164 4.576 4.740 0.000 0.000 0.250 11 N C -0.238 175.295 175.510 0.038 0.000 1.112 11 N CA 1.099 54.174 53.050 0.042 0.000 0.733 11 N CB -0.693 37.812 38.487 0.029 0.000 1.097 11 N HN 0.792 nan 8.380 nan 0.000 0.558 12 K N -0.092 120.336 120.400 0.048 0.000 2.375 12 K HA 0.537 4.857 4.320 0.000 0.000 0.249 12 K C -0.428 176.167 176.600 -0.007 0.000 0.942 12 K CA -0.464 55.830 56.287 0.012 0.000 0.806 12 K CB 1.824 34.325 32.500 0.002 0.000 1.227 12 K HN -0.150 nan 8.250 nan 0.000 0.430 13 T N 2.445 116.983 114.554 -0.025 0.000 2.807 13 T HA 0.487 4.837 4.350 0.000 0.000 0.279 13 T C -0.545 174.118 174.700 -0.061 0.000 0.993 13 T CA -0.657 61.429 62.100 -0.023 0.000 0.970 13 T CB 0.636 69.506 68.868 0.002 0.000 0.950 13 T HN 0.241 nan 8.240 nan 0.000 0.441 14 I N 3.717 124.243 120.570 -0.073 0.000 2.465 14 I HA 0.458 4.628 4.170 0.000 0.000 0.291 14 I C -0.057 176.025 176.117 -0.058 0.000 1.014 14 I CA -0.969 60.272 61.300 -0.098 0.000 1.093 14 I CB 1.700 39.606 38.000 -0.156 0.000 1.267 14 I HN 0.594 nan 8.210 nan 0.000 0.431 15 I N 5.950 126.475 120.570 -0.075 0.000 2.353 15 I HA 0.387 4.557 4.170 0.000 0.000 0.293 15 I C -0.343 175.738 176.117 -0.060 0.000 0.992 15 I CA -0.728 60.528 61.300 -0.075 0.000 1.268 15 I CB 1.694 39.611 38.000 -0.138 0.000 1.387 15 I HN 0.145 nan 8.210 nan 0.000 0.478 16 V N 4.381 124.287 119.914 -0.012 0.000 2.409 16 V HA 0.253 4.373 4.120 0.000 0.000 0.290 16 V C 0.202 176.319 176.094 0.038 0.000 1.017 16 V CA -0.720 61.587 62.300 0.011 0.000 0.841 16 V CB 1.691 33.555 31.823 0.069 0.000 1.003 16 V HN 0.856 nan 8.190 nan 0.000 0.426 17 T N 0.661 115.223 114.554 0.013 0.000 2.897 17 T HA 0.535 4.886 4.350 0.000 0.000 0.294 17 T C 1.097 175.843 174.700 0.076 0.000 1.004 17 T CA 0.410 62.527 62.100 0.030 0.000 1.106 17 T CB 1.322 70.180 68.868 -0.017 0.000 0.949 17 T HN 1.955 nan 8.240 nan 0.000 0.520 18 G N 1.720 110.582 108.800 0.103 0.000 2.249 18 G HA2 -0.149 3.812 3.960 0.000 0.000 0.273 18 G HA3 -0.149 3.812 3.960 0.000 0.000 0.273 18 G C 0.768 175.750 174.900 0.136 0.000 1.036 18 G CA 0.007 45.181 45.100 0.124 0.000 0.824 18 G HN 1.466 nan 8.290 nan 0.000 0.504 19 G N 0.030 108.916 108.800 0.143 0.000 3.088 19 G HA2 0.197 4.157 3.960 0.000 0.000 0.212 19 G HA3 0.197 4.157 3.960 0.000 0.000 0.212 19 G C 1.232 176.199 174.900 0.112 0.000 1.173 19 G CA 0.806 45.989 45.100 0.139 0.000 0.779 19 G HN 0.758 nan 8.290 nan 0.000 0.540 20 N N 0.602 119.361 118.700 0.099 0.000 2.325 20 N HA 0.043 4.784 4.740 0.000 0.000 0.182 20 N C 0.813 176.347 175.510 0.039 0.000 1.088 20 N CA -0.145 52.934 53.050 0.048 0.000 0.879 20 N CB 0.448 38.929 38.487 -0.009 0.000 0.983 20 N HN 0.562 nan 8.380 nan 0.000 0.471 21 R N -2.231 118.303 120.500 0.057 0.000 2.747 21 R HA 0.518 4.858 4.340 0.000 0.000 0.272 21 R C 0.264 176.592 176.300 0.047 0.000 1.032 21 R CA -0.280 55.848 56.100 0.046 0.000 0.896 21 R CB 0.262 30.589 30.300 0.046 0.000 1.253 21 R HN -0.074 nan 8.270 nan 0.000 0.461 22 G N 0.908 109.729 108.800 0.035 0.000 2.582 22 G HA2 -0.342 3.619 3.960 0.000 0.000 0.288 22 G HA3 -0.342 3.619 3.960 0.000 0.000 0.288 22 G C 0.783 175.671 174.900 -0.021 0.000 1.247 22 G CA 0.436 45.550 45.100 0.023 0.000 0.972 22 G HN 0.646 nan 8.290 nan 0.000 0.557 23 I N 1.768 122.312 120.570 -0.044 0.000 2.286 23 I HA -0.045 4.126 4.170 0.000 0.000 0.248 23 I C 3.083 179.076 176.117 -0.206 0.000 1.115 23 I CA 1.661 62.848 61.300 -0.189 0.000 1.392 23 I CB -0.853 37.044 38.000 -0.171 0.000 1.065 23 I HN 0.649 nan 8.210 nan 0.000 0.418 24 G N 1.521 110.346 108.800 0.043 0.000 2.440 24 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 24 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 24 G C 1.659 176.637 174.900 0.131 0.000 1.154 24 G CA 0.716 45.932 45.100 0.194 0.000 0.767 24 G HN 0.279 nan 8.290 nan 0.000 0.552 25 L N 1.343 122.600 121.223 0.056 0.000 2.083 25 L HA 0.188 4.528 4.340 0.000 0.000 0.209 25 L C 3.004 179.887 176.870 0.022 0.000 1.083 25 L CA 1.978 56.849 54.840 0.051 0.000 0.752 25 L CB -0.715 41.367 42.059 0.039 0.000 0.899 25 L HN 0.235 nan 8.230 nan 0.000 0.433 26 A N -0.895 121.884 122.820 -0.069 0.000 1.902 26 A HA -0.197 4.123 4.320 0.000 0.000 0.217 26 A C 2.207 179.750 177.584 -0.067 0.000 1.181 26 A CA 1.875 53.841 52.037 -0.118 0.000 0.623 26 A CB -1.096 17.755 19.000 -0.247 0.000 0.818 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 F N 0.217 120.180 119.950 0.022 0.000 2.134 27 F HA -0.170 4.357 4.527 0.000 0.000 0.299 27 F C 2.835 178.634 175.800 -0.001 0.000 1.097 27 F CA 1.415 59.423 58.000 0.014 0.000 1.264 27 F CB -0.594 38.416 39.000 0.017 0.000 1.001 27 F HN 0.141 nan 8.300 nan 0.000 0.479 28 T N -0.051 114.622 114.554 0.197 0.000 2.684 28 T HA -0.208 4.142 4.350 0.000 0.000 0.267 28 T C 1.927 176.636 174.700 0.015 0.000 1.036 28 T CA 1.471 63.632 62.100 0.102 0.000 1.148 28 T CB -0.282 68.647 68.868 0.101 0.000 0.863 28 T HN 0.211 nan 8.240 nan 0.000 0.436 29 R N 0.775 121.273 120.500 -0.005 0.000 2.092 29 R HA 0.117 4.457 4.340 0.000 0.000 0.231 29 R C 2.800 178.910 176.300 -0.317 0.000 1.119 29 R CA 1.114 57.126 56.100 -0.148 0.000 0.970 29 R CB -0.389 29.930 30.300 0.031 0.000 0.864 29 R HN 0.342 nan 8.270 nan 0.000 0.440 30 A N 1.117 123.877 122.820 -0.099 0.000 1.873 30 A HA -0.131 4.190 4.320 0.000 0.000 0.215 30 A C 2.374 179.935 177.584 -0.038 0.000 1.186 30 A CA 1.740 53.744 52.037 -0.055 0.000 0.616 30 A CB -0.708 18.335 19.000 0.072 0.000 0.823 30 A HN 0.238 nan 8.150 nan 0.000 0.442 31 V N -2.403 117.536 119.914 0.041 0.000 2.515 31 V HA -0.001 4.120 4.120 0.000 0.000 0.250 31 V C 2.498 178.615 176.094 0.037 0.000 1.058 31 V CA 1.678 64.059 62.300 0.134 0.000 1.064 31 V CB -1.463 30.425 31.823 0.108 0.000 0.675 31 V HN 0.498 nan 8.190 nan 0.000 0.461 32 A N 1.003 123.737 122.820 -0.144 0.000 1.902 32 A HA 0.073 4.394 4.320 0.000 0.000 0.217 32 A C 2.498 179.872 177.584 -0.350 0.000 1.181 32 A CA 2.304 54.202 52.037 -0.231 0.000 0.623 32 A CB -1.124 17.672 19.000 -0.340 0.000 0.818 32 A HN 0.960 nan 8.150 nan 0.000 0.443 33 A N -0.352 122.069 122.820 -0.666 0.000 2.019 33 A HA 0.213 4.534 4.320 0.000 0.000 0.219 33 A C 2.289 179.814 177.584 -0.097 0.000 1.164 33 A CA 1.777 53.575 52.037 -0.397 0.000 0.644 33 A CB -0.734 18.055 19.000 -0.352 0.000 0.805 33 A HN 1.076 nan 8.150 nan 0.000 0.449 34 A N -2.061 120.712 122.820 -0.078 0.000 2.206 34 A HA 0.398 4.718 4.320 0.000 0.000 0.211 34 A C 1.770 179.348 177.584 -0.010 0.000 1.158 34 A CA 1.338 53.330 52.037 -0.075 0.000 0.761 34 A CB -0.687 18.236 19.000 -0.128 0.000 0.801 34 A HN 1.805 nan 8.150 nan 0.000 0.473 35 G N -2.529 106.302 108.800 0.051 0.000 2.184 35 G HA2 0.165 4.125 3.960 0.000 0.000 0.206 35 G HA3 0.165 4.125 3.960 0.000 0.000 0.206 35 G C 0.371 175.348 174.900 0.128 0.000 0.995 35 G CA 0.100 45.252 45.100 0.086 0.000 0.651 35 G HN 1.470 nan 8.290 nan 0.000 0.511 36 A N 0.217 123.138 122.820 0.168 0.000 2.371 36 A HA 0.641 4.961 4.320 0.000 0.000 0.257 36 A C 0.481 178.107 177.584 0.070 0.000 1.089 36 A CA -0.245 51.866 52.037 0.123 0.000 0.794 36 A CB 0.309 19.356 19.000 0.079 0.000 1.029 36 A HN 0.324 nan 8.150 nan 0.000 0.488 37 N N -0.001 118.732 118.700 0.054 0.000 2.525 37 N HA 0.420 5.161 4.740 0.000 0.000 0.271 37 N C -0.835 174.702 175.510 0.045 0.000 1.194 37 N CA 0.008 53.092 53.050 0.055 0.000 0.964 37 N CB 1.410 39.928 38.487 0.052 0.000 1.126 37 N HN 0.319 nan 8.380 nan 0.000 0.452 38 V N 0.379 120.331 119.914 0.063 0.000 2.577 38 V HA 0.573 4.693 4.120 0.000 0.000 0.303 38 V C -0.246 175.911 176.094 0.107 0.000 1.042 38 V CA -1.132 61.207 62.300 0.064 0.000 0.872 38 V CB 1.531 33.392 31.823 0.064 0.000 0.998 38 V HN 0.751 nan 8.190 nan 0.000 0.423 39 A N 4.500 127.382 122.820 0.105 0.000 2.253 39 A HA 0.765 5.085 4.320 0.000 0.000 0.316 39 A C -0.519 177.169 177.584 0.173 0.000 1.327 39 A CA -0.441 51.712 52.037 0.194 0.000 0.917 39 A CB 0.834 19.872 19.000 0.063 0.000 1.162 39 A HN 0.708 nan 8.150 nan 0.000 0.535 40 V N 5.001 125.069 119.914 0.256 0.000 2.370 40 V HA 0.284 4.404 4.120 0.000 0.000 0.279 40 V C 0.070 176.349 176.094 0.309 0.000 1.029 40 V CA -0.111 62.323 62.300 0.224 0.000 0.870 40 V CB 1.037 32.972 31.823 0.187 0.000 0.984 40 V HN 0.770 nan 8.190 nan 0.000 0.451 41 I N 6.563 127.258 120.570 0.208 0.000 2.359 41 I HA 0.519 4.689 4.170 0.000 0.000 0.294 41 I C -0.464 175.779 176.117 0.211 0.000 0.987 41 I CA -0.410 60.986 61.300 0.160 0.000 1.225 41 I CB 1.146 39.161 38.000 0.025 0.000 1.366 41 I HN 0.772 nan 8.210 nan 0.000 0.466 42 Y N 4.232 124.575 120.300 0.072 0.000 2.644 42 Y HA 0.581 5.132 4.550 0.000 0.000 0.338 42 Y C 0.282 176.214 175.900 0.054 0.000 1.119 42 Y CA -1.151 56.984 58.100 0.058 0.000 1.060 42 Y CB 1.177 39.672 38.460 0.058 0.000 1.294 42 Y HN 0.389 nan 8.280 nan 0.000 0.472 43 R N 0.134 120.710 120.500 0.128 0.000 2.121 43 R HA 0.143 4.483 4.340 0.000 0.000 0.206 43 R C 0.523 176.890 176.300 0.112 0.000 1.094 43 R CA 1.373 57.492 56.100 0.031 0.000 1.055 43 R CB 0.178 30.523 30.300 0.075 0.000 0.964 43 R HN 0.935 nan 8.270 nan 0.000 0.473 44 S N -1.671 114.207 115.700 0.297 0.000 2.702 44 S HA 0.306 4.776 4.470 0.000 0.000 0.257 44 S C -0.067 174.680 174.600 0.244 0.000 0.981 44 S CA -0.062 58.296 58.200 0.263 0.000 1.414 44 S CB 0.446 63.736 63.200 0.149 0.000 1.239 44 S HN 0.312 nan 8.310 nan 0.000 0.676 45 A N 1.933 124.888 122.820 0.226 0.000 2.573 45 A HA 0.627 4.947 4.320 0.000 0.000 0.250 45 A C 1.606 179.177 177.584 -0.022 0.000 1.049 45 A CA 0.483 52.553 52.037 0.053 0.000 0.767 45 A CB -0.379 18.610 19.000 -0.019 0.000 0.965 45 A HN 1.247 nan 8.150 nan 0.000 0.514 46 A N 2.521 125.342 122.820 0.002 0.000 2.019 46 A HA -0.103 4.218 4.320 0.000 0.000 0.219 46 A C 1.369 178.920 177.584 -0.056 0.000 1.164 46 A CA 1.756 53.788 52.037 -0.007 0.000 0.644 46 A CB -0.236 18.770 19.000 0.009 0.000 0.805 46 A HN 0.898 nan 8.150 nan 0.000 0.449 47 D N -1.437 118.912 120.400 -0.084 0.000 2.440 47 D HA 0.406 5.047 4.640 0.000 0.000 0.216 47 D C 1.271 177.471 176.300 -0.167 0.000 1.150 47 D CA 0.584 54.527 54.000 -0.095 0.000 0.832 47 D CB -0.292 40.476 40.800 -0.053 0.000 0.992 47 D HN 0.235 nan 8.370 nan 0.000 0.502 48 A N 0.709 123.336 122.820 -0.322 0.000 1.940 48 A HA -0.122 4.199 4.320 0.000 0.000 0.219 48 A C 2.264 179.638 177.584 -0.351 0.000 1.176 48 A CA 1.523 53.265 52.037 -0.491 0.000 0.631 48 A CB -0.745 17.486 19.000 -1.282 0.000 0.814 48 A HN 0.181 nan 8.150 nan 0.000 0.446 49 V N 0.070 119.808 119.914 -0.293 0.000 2.307 49 V HA -0.277 3.843 4.120 0.000 0.000 0.245 49 V C 2.417 178.460 176.094 -0.086 0.000 1.045 49 V CA 2.352 64.567 62.300 -0.141 0.000 1.024 49 V CB -0.904 30.870 31.823 -0.081 0.000 0.651 49 V HN 0.684 nan 8.190 nan 0.000 0.449 50 E N -0.045 120.108 120.200 -0.078 0.000 2.038 50 E HA -0.196 4.154 4.350 0.000 0.000 0.195 50 E C 2.246 178.825 176.600 -0.034 0.000 1.000 50 E CA 1.614 57.987 56.400 -0.045 0.000 0.803 50 E CB -0.393 29.284 29.700 -0.039 0.000 0.750 50 E HN 0.414 nan 8.360 nan 0.000 0.448 51 V N 1.351 121.238 119.914 -0.045 0.000 2.287 51 V HA -0.295 3.825 4.120 0.000 0.000 0.248 51 V C 2.338 178.434 176.094 0.004 0.000 1.053 51 V CA 2.321 64.609 62.300 -0.019 0.000 1.027 51 V CB -0.789 31.016 31.823 -0.029 0.000 0.646 51 V HN 0.368 nan 8.190 nan 0.000 0.447 52 T N -0.586 113.961 114.554 -0.012 0.000 2.788 52 T HA -0.180 4.170 4.350 0.000 0.000 0.268 52 T C 1.774 176.493 174.700 0.032 0.000 1.044 52 T CA 1.581 63.694 62.100 0.021 0.000 1.139 52 T CB -0.221 68.654 68.868 0.011 0.000 0.867 52 T HN 0.625 nan 8.240 nan 0.000 0.454 53 E N 0.974 121.179 120.200 0.009 0.000 2.072 53 E HA -0.077 4.273 4.350 0.000 0.000 0.191 53 E C 2.327 178.942 176.600 0.025 0.000 0.985 53 E CA 0.824 57.232 56.400 0.013 0.000 0.801 53 E CB -0.053 29.644 29.700 -0.004 0.000 0.750 53 E HN 0.437 nan 8.360 nan 0.000 0.452 54 K N 0.599 121.011 120.400 0.020 0.000 2.097 54 K HA -0.113 4.207 4.320 0.000 0.000 0.206 54 K C 2.204 178.832 176.600 0.046 0.000 1.049 54 K CA 1.034 57.331 56.287 0.018 0.000 0.933 54 K CB -0.086 32.419 32.500 0.008 0.000 0.717 54 K HN -0.023 nan 8.250 nan 0.000 0.442 55 V N 0.930 120.904 119.914 0.101 0.000 2.295 55 V HA -0.211 3.909 4.120 0.000 0.000 0.246 55 V C 2.398 178.641 176.094 0.248 0.000 1.049 55 V CA 2.240 64.673 62.300 0.221 0.000 1.024 55 V CB -1.017 30.938 31.823 0.220 0.000 0.648 55 V HN 0.509 nan 8.190 nan 0.000 0.447 56 G N -0.177 108.713 108.800 0.150 0.000 2.440 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 56 G C 1.660 176.618 174.900 0.097 0.000 1.154 56 G CA 0.947 46.125 45.100 0.130 0.000 0.767 56 G HN 0.506 nan 8.290 nan 0.000 0.552 57 K N 0.116 120.545 120.400 0.047 0.000 2.062 57 K HA -0.011 4.309 4.320 0.000 0.000 0.205 57 K C 2.340 178.914 176.600 -0.044 0.000 1.051 57 K CA 1.096 57.386 56.287 0.005 0.000 0.941 57 K CB -0.160 32.333 32.500 -0.011 0.000 0.719 57 K HN 0.418 nan 8.250 nan 0.000 0.440 58 E N 0.235 120.370 120.200 -0.108 0.000 2.110 58 E HA -0.163 4.187 4.350 0.000 0.000 0.193 58 E C 0.911 177.213 176.600 -0.497 0.000 0.988 58 E CA 1.179 57.368 56.400 -0.352 0.000 0.804 58 E CB 0.090 29.468 29.700 -0.536 0.000 0.745 58 E HN 0.281 nan 8.360 nan 0.000 0.458 59 F N -0.925 119.039 119.950 0.024 0.000 2.678 59 F HA 0.339 4.866 4.527 0.000 0.000 0.305 59 F C 1.149 176.966 175.800 0.028 0.000 1.090 59 F CA 0.200 58.217 58.000 0.028 0.000 1.272 59 F CB 1.313 40.336 39.000 0.039 0.000 1.060 59 F HN 0.091 nan 8.300 nan 0.000 0.576 60 G N 1.980 110.861 108.800 0.135 0.000 2.295 60 G HA2 -0.157 3.804 3.960 0.000 0.000 0.287 60 G HA3 -0.157 3.804 3.960 0.000 0.000 0.287 60 G C -0.184 174.781 174.900 0.107 0.000 1.055 60 G CA 0.338 45.495 45.100 0.095 0.000 0.922 60 G HN 0.512 nan 8.290 nan 0.000 0.503 61 V N -4.502 115.488 119.914 0.126 0.000 3.074 61 V HA 0.868 4.988 4.120 0.000 0.000 0.314 61 V C 0.192 176.338 176.094 0.088 0.000 1.117 61 V CA -2.022 60.341 62.300 0.106 0.000 1.014 61 V CB 1.733 33.627 31.823 0.118 0.000 1.057 61 V HN 0.262 nan 8.190 nan 0.000 0.438 62 K N 1.874 122.318 120.400 0.073 0.000 2.276 62 K HA 0.648 4.968 4.320 0.000 0.000 0.283 62 K C -0.098 176.546 176.600 0.074 0.000 1.044 62 K CA 0.106 56.432 56.287 0.064 0.000 0.944 62 K CB 1.292 33.825 32.500 0.056 0.000 1.012 62 K HN 1.101 nan 8.250 nan 0.000 0.472 63 T N -0.219 114.377 114.554 0.069 0.000 2.900 63 T HA 0.544 4.894 4.350 0.000 0.000 0.303 63 T C -1.150 173.583 174.700 0.056 0.000 1.142 63 T CA -1.083 61.064 62.100 0.079 0.000 1.007 63 T CB 1.904 70.822 68.868 0.082 0.000 1.156 63 T HN 0.544 nan 8.240 nan 0.000 0.490 64 K N 0.525 120.969 120.400 0.072 0.000 2.542 64 K HA 0.707 5.027 4.320 0.000 0.000 0.259 64 K C -1.480 175.093 176.600 -0.046 0.000 0.932 64 K CA -0.828 55.431 56.287 -0.048 0.000 0.820 64 K CB 2.249 34.670 32.500 -0.131 0.000 1.345 64 K HN 1.033 nan 8.250 nan 0.000 0.432 65 A N 2.763 125.496 122.820 -0.144 0.000 2.312 65 A HA 0.658 4.979 4.320 0.000 0.000 0.326 65 A C -1.680 175.836 177.584 -0.114 0.000 1.172 65 A CA -0.383 51.686 52.037 0.053 0.000 0.821 65 A CB 0.308 19.374 19.000 0.110 0.000 1.166 65 A HN 0.589 nan 8.150 nan 0.000 0.493 66 Y N 0.421 120.847 120.300 0.209 0.000 2.329 66 Y HA 0.373 4.923 4.550 0.000 0.000 0.328 66 Y C 0.219 175.938 175.900 -0.302 0.000 0.992 66 Y CA -0.441 57.665 58.100 0.010 0.000 1.151 66 Y CB 1.877 40.321 38.460 -0.028 0.000 1.150 66 Y HN 0.776 nan 8.280 nan 0.000 0.450 67 Q N 3.213 122.785 119.800 -0.379 0.000 2.296 67 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 67 Q C -1.124 174.683 176.000 -0.322 0.000 1.026 67 Q CA 0.007 55.337 55.803 -0.789 0.000 0.912 67 Q CB 0.509 28.945 28.738 -0.504 0.000 1.198 67 Q HN 0.807 nan 8.270 nan 0.000 0.407 68 C N 5.247 124.372 119.300 -0.291 0.000 2.887 68 C HA 0.225 4.686 4.460 0.000 0.000 0.379 68 C C -1.072 173.858 174.990 -0.101 0.000 1.064 68 C CA -0.961 57.975 59.018 -0.137 0.000 1.282 68 C CB 0.960 28.641 27.740 -0.099 0.000 1.749 68 C HN 0.918 nan 8.230 nan 0.000 0.489 69 D N 3.527 123.890 120.400 -0.062 0.000 2.346 69 D HA 0.086 4.726 4.640 0.000 0.000 0.260 69 D C 1.504 177.796 176.300 -0.013 0.000 1.252 69 D CA 0.348 54.333 54.000 -0.024 0.000 0.895 69 D CB 1.483 42.284 40.800 0.002 0.000 1.097 69 D HN 0.746 nan 8.370 nan 0.000 0.489 70 V N 2.229 122.131 119.914 -0.020 0.000 3.078 70 V HA -0.154 3.966 4.120 0.000 0.000 0.265 70 V C 1.798 177.909 176.094 0.028 0.000 1.122 70 V CA 1.648 63.929 62.300 -0.032 0.000 1.141 70 V CB -0.950 30.839 31.823 -0.057 0.000 0.735 70 V HN 0.526 nan 8.190 nan 0.000 0.498 71 S N -0.297 115.457 115.700 0.090 0.000 2.562 71 S HA 0.027 4.497 4.470 0.000 0.000 0.221 71 S C 0.926 175.702 174.600 0.293 0.000 0.975 71 S CA 0.264 58.605 58.200 0.236 0.000 0.918 71 S CB -0.726 62.559 63.200 0.141 0.000 0.772 71 S HN 0.738 nan 8.310 nan 0.000 0.531 72 N N 0.956 119.759 118.700 0.171 0.000 2.424 72 N HA 0.205 4.945 4.740 0.000 0.000 0.271 72 N C 0.321 175.920 175.510 0.148 0.000 0.985 72 N CA 0.024 53.162 53.050 0.148 0.000 0.921 72 N CB 1.703 40.230 38.487 0.067 0.000 1.149 72 N HN 0.065 nan 8.380 nan 0.000 0.492 73 T N 2.428 117.106 114.554 0.206 0.000 2.622 73 T HA -0.135 4.215 4.350 0.000 0.000 0.266 73 T C 0.734 175.462 174.700 0.048 0.000 1.047 73 T CA 1.351 63.545 62.100 0.156 0.000 1.159 73 T CB -0.107 68.883 68.868 0.202 0.000 0.863 73 T HN 0.554 nan 8.240 nan 0.000 0.422 74 D N 0.828 121.252 120.400 0.041 0.000 2.144 74 D HA 0.010 4.650 4.640 0.000 0.000 0.199 74 D C 2.061 178.353 176.300 -0.013 0.000 0.984 74 D CA 0.675 54.680 54.000 0.008 0.000 0.834 74 D CB -0.369 40.438 40.800 0.012 0.000 0.955 74 D HN 0.395 nan 8.370 nan 0.000 0.465 75 I N 0.252 120.817 120.570 -0.008 0.000 2.394 75 I HA -0.186 3.984 4.170 0.000 0.000 0.251 75 I C 2.325 178.409 176.117 -0.055 0.000 1.136 75 I CA 0.438 61.723 61.300 -0.025 0.000 1.425 75 I CB -0.094 37.895 38.000 -0.018 0.000 1.079 75 I HN -0.115 nan 8.210 nan 0.000 0.425 76 V N 0.546 120.422 119.914 -0.063 0.000 2.307 76 V HA -0.250 3.870 4.120 0.000 0.000 0.245 76 V C 2.538 178.549 176.094 -0.138 0.000 1.045 76 V CA 2.388 64.621 62.300 -0.113 0.000 1.024 76 V CB -0.816 30.928 31.823 -0.130 0.000 0.651 76 V HN 0.439 nan 8.190 nan 0.000 0.449 77 T N -0.079 114.408 114.554 -0.113 0.000 2.684 77 T HA -0.254 4.096 4.350 0.000 0.000 0.267 77 T C 1.914 176.546 174.700 -0.114 0.000 1.036 77 T CA 1.805 63.833 62.100 -0.121 0.000 1.148 77 T CB -0.248 68.571 68.868 -0.082 0.000 0.863 77 T HN 0.480 nan 8.240 nan 0.000 0.436 78 K N 0.368 120.718 120.400 -0.083 0.000 2.097 78 K HA -0.038 4.283 4.320 0.000 0.000 0.205 78 K C 2.596 179.141 176.600 -0.090 0.000 1.050 78 K CA 1.350 57.596 56.287 -0.069 0.000 0.938 78 K CB -0.276 32.200 32.500 -0.039 0.000 0.718 78 K HN 0.231 nan 8.250 nan 0.000 0.442 79 T N 1.717 116.202 114.554 -0.115 0.000 2.777 79 T HA -0.056 4.294 4.350 0.000 0.000 0.266 79 T C 1.786 176.316 174.700 -0.284 0.000 1.040 79 T CA 0.799 62.795 62.100 -0.174 0.000 1.141 79 T CB -0.036 68.731 68.868 -0.169 0.000 0.868 79 T HN 0.038 nan 8.240 nan 0.000 0.444 80 I N 1.747 122.162 120.570 -0.258 0.000 2.226 80 I HA -0.145 4.025 4.170 0.000 0.000 0.245 80 I C 2.494 178.467 176.117 -0.240 0.000 1.100 80 I CA 1.425 62.551 61.300 -0.290 0.000 1.374 80 I CB -1.260 36.562 38.000 -0.296 0.000 1.057 80 I HN 0.395 nan 8.210 nan 0.000 0.413 81 Q N -0.146 119.547 119.800 -0.179 0.000 2.084 81 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 81 Q C 2.236 178.174 176.000 -0.103 0.000 0.978 81 Q CA 1.588 57.314 55.803 -0.128 0.000 0.844 81 Q CB -0.201 28.481 28.738 -0.093 0.000 0.898 81 Q HN 0.381 nan 8.270 nan 0.000 0.426 82 Q N 0.919 120.659 119.800 -0.099 0.000 2.084 82 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 82 Q C 1.750 177.719 176.000 -0.052 0.000 0.978 82 Q CA 1.400 57.184 55.803 -0.032 0.000 0.844 82 Q CB -0.137 28.632 28.738 0.051 0.000 0.898 82 Q HN 0.418 nan 8.270 nan 0.000 0.426 83 I N 0.194 120.619 120.570 -0.242 0.000 2.226 83 I HA -0.247 3.923 4.170 0.000 0.000 0.245 83 I C 1.904 177.958 176.117 -0.105 0.000 1.100 83 I CA 1.571 62.716 61.300 -0.259 0.000 1.374 83 I CB -0.319 37.411 38.000 -0.451 0.000 1.057 83 I HN 0.275 nan 8.210 nan 0.000 0.413 84 D N 0.892 121.222 120.400 -0.118 0.000 2.144 84 D HA -0.166 4.474 4.640 0.000 0.000 0.199 84 D C 2.110 178.392 176.300 -0.029 0.000 0.984 84 D CA 1.434 55.392 54.000 -0.070 0.000 0.834 84 D CB 0.131 40.878 40.800 -0.088 0.000 0.955 84 D HN 0.313 nan 8.370 nan 0.000 0.465 85 A N 0.071 122.878 122.820 -0.023 0.000 1.929 85 A HA -0.088 4.232 4.320 0.000 0.000 0.216 85 A C 1.863 179.462 177.584 0.025 0.000 1.176 85 A CA 1.492 53.530 52.037 0.001 0.000 0.628 85 A CB -0.280 18.722 19.000 0.004 0.000 0.816 85 A HN 0.168 nan 8.150 nan 0.000 0.444 86 D N -0.518 119.912 120.400 0.050 0.000 2.162 86 D HA 0.048 4.689 4.640 0.000 0.000 0.203 86 D C 1.207 177.546 176.300 0.065 0.000 0.967 86 D CA 1.046 55.094 54.000 0.079 0.000 0.840 86 D CB 0.070 40.967 40.800 0.162 0.000 0.972 86 D HN 0.421 nan 8.370 nan 0.000 0.482 87 L N -0.279 120.976 121.223 0.054 0.000 3.298 87 L HA 0.323 4.664 4.340 0.000 0.000 0.296 87 L C 1.080 177.963 176.870 0.022 0.000 1.237 87 L CA -0.450 54.416 54.840 0.043 0.000 1.038 87 L CB 1.254 43.349 42.059 0.061 0.000 1.423 87 L HN -0.158 nan 8.230 nan 0.000 0.605 88 G N 1.702 110.509 108.800 0.011 0.000 2.630 88 G HA2 0.272 4.232 3.960 0.000 0.000 0.236 88 G HA3 0.272 4.232 3.960 0.000 0.000 0.236 88 G C -2.229 172.681 174.900 0.018 0.000 1.248 88 G CA -0.335 44.771 45.100 0.011 0.000 0.844 88 G HN -0.065 nan 8.290 nan 0.000 0.588 89 P HA 0.319 nan 4.420 nan 0.000 0.281 89 P C -0.249 177.092 177.300 0.068 0.000 1.249 89 P CA -0.468 62.660 63.100 0.046 0.000 0.810 89 P CB 1.289 33.014 31.700 0.042 0.000 1.008 90 I N 1.463 122.112 120.570 0.131 0.000 2.396 90 I HA 0.012 4.182 4.170 0.000 0.000 0.289 90 I C 1.308 177.625 176.117 0.333 0.000 1.056 90 I CA 0.280 61.682 61.300 0.170 0.000 1.365 90 I CB 0.394 38.438 38.000 0.073 0.000 1.407 90 I HN 0.305 nan 8.210 nan 0.000 0.509 91 S N 3.650 119.437 115.700 0.144 0.000 2.475 91 S HA 0.276 4.746 4.470 0.000 0.000 0.224 91 S C 0.680 175.307 174.600 0.045 0.000 1.042 91 S CA 0.169 58.375 58.200 0.010 0.000 0.935 91 S CB 0.622 63.758 63.200 -0.106 0.000 0.801 91 S HN 0.865 nan 8.310 nan 0.000 0.509 92 G N 0.620 109.498 108.800 0.129 0.000 2.660 92 G HA2 0.607 4.568 3.960 0.000 0.000 0.290 92 G HA3 0.607 4.568 3.960 0.000 0.000 0.290 92 G C -2.350 172.591 174.900 0.068 0.000 1.432 92 G CA -0.612 44.560 45.100 0.122 0.000 0.807 92 G HN 0.178 nan 8.290 nan 0.000 0.485 93 L N -0.129 121.114 121.223 0.034 0.000 2.455 93 L HA 0.779 5.120 4.340 0.000 0.000 0.264 93 L C -1.293 175.513 176.870 -0.106 0.000 0.968 93 L CA -0.770 54.028 54.840 -0.070 0.000 0.827 93 L CB 1.902 43.889 42.059 -0.121 0.000 1.317 93 L HN 0.481 nan 8.230 nan 0.000 0.407 94 I N 5.212 125.696 120.570 -0.144 0.000 2.428 94 I HA 0.481 4.651 4.170 0.000 0.000 0.279 94 I C 0.188 176.221 176.117 -0.141 0.000 1.040 94 I CA -0.626 60.550 61.300 -0.206 0.000 1.171 94 I CB 1.691 39.486 38.000 -0.340 0.000 1.312 94 I HN 0.830 nan 8.210 nan 0.000 0.470 95 A N 5.447 128.195 122.820 -0.121 0.000 2.805 95 A HA 0.151 4.471 4.320 0.000 0.000 0.301 95 A C 0.939 178.488 177.584 -0.059 0.000 1.557 95 A CA -0.187 51.797 52.037 -0.088 0.000 1.254 95 A CB -0.360 18.585 19.000 -0.091 0.000 1.114 95 A HN 0.830 nan 8.150 nan 0.000 0.553 96 N N 2.361 121.051 118.700 -0.016 0.000 2.348 96 N HA 0.048 4.788 4.740 0.000 0.000 0.183 96 N C 0.740 176.288 175.510 0.064 0.000 1.094 96 N CA 0.627 53.710 53.050 0.056 0.000 0.885 96 N CB 0.200 38.782 38.487 0.157 0.000 1.065 96 N HN 0.589 nan 8.380 nan 0.000 0.472 97 A N 0.659 123.500 122.820 0.037 0.000 2.567 97 A HA 0.476 4.796 4.320 0.000 0.000 0.240 97 A C 0.521 178.113 177.584 0.014 0.000 1.053 97 A CA 0.735 52.792 52.037 0.034 0.000 0.755 97 A CB -0.228 18.780 19.000 0.013 0.000 0.978 97 A HN 0.413 nan 8.150 nan 0.000 0.507 98 G N -0.186 108.633 108.800 0.032 0.000 2.646 98 G HA2 0.715 4.676 3.960 0.000 0.000 0.291 98 G HA3 0.715 4.676 3.960 0.000 0.000 0.291 98 G C -0.834 174.097 174.900 0.053 0.000 1.445 98 G CA 0.166 45.282 45.100 0.027 0.000 0.814 98 G HN 2.079 nan 8.290 nan 0.000 0.495 99 V N -2.586 117.358 119.914 0.049 0.000 3.182 99 V HA 0.989 5.109 4.120 0.000 0.000 0.308 99 V C -0.392 175.835 176.094 0.221 0.000 1.240 99 V CA -0.456 61.895 62.300 0.084 0.000 1.063 99 V CB 1.351 33.099 31.823 -0.124 0.000 1.076 99 V HN 1.547 nan 8.190 nan 0.000 0.446 100 S N -0.451 115.405 115.700 0.261 0.000 2.638 100 S HA 0.879 5.349 4.470 0.000 0.000 0.274 100 S C -1.778 173.015 174.600 0.322 0.000 1.157 100 S CA -0.310 58.062 58.200 0.287 0.000 0.826 100 S CB 2.047 65.247 63.200 -0.000 0.000 1.139 100 S HN 1.446 nan 8.310 nan 0.000 0.474 101 V N 2.511 122.599 119.914 0.290 0.000 2.569 101 V HA 0.498 4.618 4.120 0.000 0.000 0.301 101 V C -0.916 175.260 176.094 0.136 0.000 1.044 101 V CA -0.609 61.826 62.300 0.226 0.000 0.874 101 V CB 1.730 33.728 31.823 0.292 0.000 1.002 101 V HN 0.702 nan 8.190 nan 0.000 0.424 102 V N 5.897 125.858 119.914 0.079 0.000 2.311 102 V HA 0.591 4.712 4.120 0.000 0.000 0.275 102 V C -0.037 176.072 176.094 0.026 0.000 1.022 102 V CA -0.410 61.917 62.300 0.044 0.000 0.830 102 V CB 0.871 32.714 31.823 0.033 0.000 1.012 102 V HN 0.884 nan 8.190 nan 0.000 0.452 103 K N 4.617 125.021 120.400 0.006 0.000 2.568 103 K HA 0.464 4.784 4.320 0.000 0.000 0.273 103 K C -3.053 173.528 176.600 -0.031 0.000 0.951 103 K CA -1.934 54.349 56.287 -0.008 0.000 0.854 103 K CB 2.800 35.295 32.500 -0.009 0.000 1.424 103 K HN 0.212 nan 8.250 nan 0.000 0.427 104 P HA -0.069 nan 4.420 nan 0.000 0.266 104 P C 0.077 177.341 177.300 -0.060 0.000 1.195 104 P CA 0.308 63.390 63.100 -0.030 0.000 0.768 104 P CB 0.682 32.371 31.700 -0.017 0.000 0.838 105 A N 3.426 126.203 122.820 -0.071 0.000 1.917 105 A HA -0.231 4.089 4.320 0.000 0.000 0.219 105 A C 2.000 179.536 177.584 -0.080 0.000 1.182 105 A CA 2.649 54.618 52.037 -0.112 0.000 0.633 105 A CB -2.048 16.907 19.000 -0.076 0.000 0.819 105 A HN 0.628 nan 8.150 nan 0.000 0.448 106 T N -2.454 112.076 114.554 -0.040 0.000 2.929 106 T HA -0.093 4.257 4.350 0.000 0.000 0.271 106 T C 1.164 175.857 174.700 -0.013 0.000 1.085 106 T CA 1.510 63.598 62.100 -0.020 0.000 1.125 106 T CB -0.178 68.683 68.868 -0.010 0.000 0.874 106 T HN 0.477 nan 8.240 nan 0.000 0.494 107 E N 0.573 120.762 120.200 -0.020 0.000 2.472 107 E HA 0.337 4.687 4.350 0.000 0.000 0.196 107 E C 0.625 177.231 176.600 0.011 0.000 1.033 107 E CA -0.165 56.234 56.400 -0.001 0.000 0.886 107 E CB -0.046 29.653 29.700 -0.001 0.000 0.944 107 E HN 0.555 nan 8.360 nan 0.000 0.492 108 L N 1.943 123.153 121.223 -0.022 0.000 2.461 108 L HA 0.058 4.398 4.340 0.000 0.000 0.272 108 L C 1.028 177.993 176.870 0.158 0.000 1.197 108 L CA 0.233 55.082 54.840 0.016 0.000 0.836 108 L CB 0.397 42.290 42.059 -0.276 0.000 1.105 108 L HN 0.027 nan 8.230 nan 0.000 0.477 109 T N -2.794 111.920 114.554 0.267 0.000 2.927 109 T HA 0.205 4.556 4.350 0.000 0.000 0.286 109 T C 0.890 175.816 174.700 0.377 0.000 1.040 109 T CA -0.645 61.612 62.100 0.262 0.000 1.010 109 T CB 1.246 70.231 68.868 0.194 0.000 1.177 109 T HN 0.514 nan 8.240 nan 0.000 0.546 110 H N 0.026 119.201 119.070 0.175 0.000 2.421 110 H HA -0.010 4.546 4.556 0.000 0.000 0.298 110 H C 1.971 177.424 175.328 0.207 0.000 1.087 110 H CA 2.226 58.357 56.048 0.139 0.000 1.330 110 H CB -0.008 29.782 29.762 0.046 0.000 1.388 110 H HN 0.933 nan 8.280 nan 0.000 0.526 111 E N -0.078 120.317 120.200 0.324 0.000 2.106 111 E HA -0.138 4.212 4.350 0.000 0.000 0.192 111 E C 1.435 178.224 176.600 0.315 0.000 0.984 111 E CA 1.159 57.705 56.400 0.242 0.000 0.806 111 E CB 0.176 29.966 29.700 0.150 0.000 0.750 111 E HN 0.380 nan 8.360 nan 0.000 0.458 112 D N 0.140 120.760 120.400 0.367 0.000 2.144 112 D HA -0.165 4.475 4.640 0.000 0.000 0.199 112 D C 1.646 178.276 176.300 0.550 0.000 0.984 112 D CA 0.802 55.078 54.000 0.459 0.000 0.834 112 D CB -0.420 40.680 40.800 0.501 0.000 0.955 112 D HN 0.244 nan 8.370 nan 0.000 0.465 113 F N 1.789 121.902 119.950 0.272 0.000 2.102 113 F HA -0.192 4.336 4.527 0.000 0.000 0.298 113 F C 2.275 178.123 175.800 0.080 0.000 1.105 113 F CA 1.788 59.670 58.000 -0.197 0.000 1.239 113 F CB -0.139 38.552 39.000 -0.514 0.000 0.991 113 F HN -0.059 nan 8.300 nan 0.000 0.474 114 A N 0.135 123.121 122.820 0.277 0.000 1.877 114 A HA -0.235 4.085 4.320 0.000 0.000 0.216 114 A C 2.126 179.792 177.584 0.137 0.000 1.186 114 A CA 1.655 53.789 52.037 0.163 0.000 0.620 114 A CB -1.667 17.445 19.000 0.187 0.000 0.822 114 A HN 0.569 nan 8.150 nan 0.000 0.443 115 F N 0.778 120.783 119.950 0.091 0.000 2.091 115 F HA -0.197 4.331 4.527 0.001 0.000 0.299 115 F C 2.217 178.058 175.800 0.068 0.000 1.103 115 F CA 2.211 60.264 58.000 0.087 0.000 1.228 115 F CB -0.355 38.716 39.000 0.119 0.000 0.984 115 F HN 0.038 nan 8.300 nan 0.000 0.477 116 V N -1.036 118.909 119.914 0.052 0.000 2.346 116 V HA -0.275 3.845 4.120 0.000 0.000 0.244 116 V C 2.063 178.014 176.094 -0.239 0.000 1.037 116 V CA 1.856 64.100 62.300 -0.094 0.000 1.029 116 V CB -1.031 30.866 31.823 0.124 0.000 0.663 116 V HN 0.332 nan 8.190 nan 0.000 0.454 117 Y N 0.479 120.557 120.300 -0.370 0.000 2.293 117 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 117 Y C 2.432 178.225 175.900 -0.178 0.000 1.137 117 Y CA 1.437 59.306 58.100 -0.386 0.000 1.202 117 Y CB -0.324 37.673 38.460 -0.771 0.000 0.990 117 Y HN 0.281 nan 8.280 nan 0.000 0.537 118 D N -0.896 119.496 120.400 -0.014 0.000 2.218 118 D HA -0.129 4.512 4.640 0.000 0.000 0.204 118 D C 2.129 178.474 176.300 0.074 0.000 0.976 118 D CA 1.048 55.088 54.000 0.066 0.000 0.853 118 D CB 0.029 40.844 40.800 0.025 0.000 0.939 118 D HN 0.174 nan 8.370 nan 0.000 0.481 119 V N 0.652 120.519 119.914 -0.078 0.000 2.436 119 V HA -0.058 4.062 4.120 0.000 0.000 0.240 119 V C 1.739 177.773 176.094 -0.100 0.000 1.040 119 V CA 0.836 63.079 62.300 -0.095 0.000 1.052 119 V CB -0.286 31.421 31.823 -0.193 0.000 0.707 119 V HN 0.030 nan 8.190 nan 0.000 0.469 120 N N 0.073 118.671 118.700 -0.171 0.000 2.331 120 N HA -0.068 4.672 4.740 0.000 0.000 0.180 120 N C 1.320 176.718 175.510 -0.186 0.000 1.019 120 N CA 1.193 54.120 53.050 -0.205 0.000 0.881 120 N CB 0.135 38.428 38.487 -0.324 0.000 0.972 120 N HN 0.393 nan 8.380 nan 0.000 0.435 121 V N -1.161 118.671 119.914 -0.136 0.000 2.950 121 V HA 0.114 4.234 4.120 0.000 0.000 0.231 121 V C 1.491 177.638 176.094 0.088 0.000 1.205 121 V CA -0.029 62.247 62.300 -0.041 0.000 1.239 121 V CB -0.628 31.188 31.823 -0.013 0.000 1.050 121 V HN 0.018 nan 8.190 nan 0.000 0.498 122 F N 2.761 122.724 119.950 0.022 0.000 2.134 122 F HA 0.023 4.551 4.527 0.001 0.000 0.299 122 F C 2.116 177.989 175.800 0.122 0.000 1.097 122 F CA 1.870 59.932 58.000 0.104 0.000 1.264 122 F CB -0.708 38.334 39.000 0.070 0.000 1.001 122 F HN 0.146 nan 8.300 nan 0.000 0.479 123 G N -0.134 108.681 108.800 0.025 0.000 2.440 123 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 123 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 123 G C 1.759 176.564 174.900 -0.158 0.000 1.154 123 G CA 1.207 46.256 45.100 -0.085 0.000 0.767 123 G HN 0.344 nan 8.290 nan 0.000 0.552 124 V N 0.482 120.335 119.914 -0.103 0.000 2.270 124 V HA -0.104 4.016 4.120 0.000 0.000 0.245 124 V C 2.314 178.335 176.094 -0.122 0.000 1.043 124 V CA 1.834 64.075 62.300 -0.099 0.000 1.014 124 V CB -0.687 31.098 31.823 -0.063 0.000 0.645 124 V HN 0.408 nan 8.190 nan 0.000 0.447 125 F N 2.191 122.008 119.950 -0.221 0.000 2.091 125 F HA -0.269 4.259 4.527 0.000 0.000 0.299 125 F C 2.291 177.915 175.800 -0.295 0.000 1.103 125 F CA 2.402 60.268 58.000 -0.223 0.000 1.228 125 F CB -0.608 38.255 39.000 -0.228 0.000 0.984 125 F HN 0.245 nan 8.300 nan 0.000 0.477 126 N N -0.191 118.063 118.700 -0.743 0.000 2.069 126 N HA -0.175 4.565 4.740 0.000 0.000 0.191 126 N C 1.733 176.916 175.510 -0.546 0.000 1.031 126 N CA 2.416 54.986 53.050 -0.800 0.000 0.852 126 N CB -0.759 37.261 38.487 -0.779 0.000 1.018 126 N HN 0.391 nan 8.380 nan 0.000 0.423 127 T N -0.424 113.894 114.554 -0.394 0.000 2.708 127 T HA -0.112 4.238 4.350 0.000 0.000 0.266 127 T C 2.166 176.667 174.700 -0.331 0.000 1.037 127 T CA 1.325 63.239 62.100 -0.309 0.000 1.146 127 T CB -0.746 67.987 68.868 -0.225 0.000 0.865 127 T HN 0.364 nan 8.240 nan 0.000 0.435 128 C N 1.473 120.602 119.300 -0.286 0.000 2.413 128 C HA -0.031 4.429 4.460 0.000 0.000 0.276 128 C C 2.932 177.773 174.990 -0.248 0.000 1.248 128 C CA 0.461 59.373 59.018 -0.175 0.000 1.742 128 C CB -0.944 26.808 27.740 0.020 0.000 2.017 128 C HN 0.476 nan 8.230 nan 0.000 0.481 129 R N 1.477 121.746 120.500 -0.385 0.000 2.081 129 R HA -0.099 4.241 4.340 0.000 0.000 0.235 129 R C 2.210 178.258 176.300 -0.421 0.000 1.131 129 R CA 2.099 57.955 56.100 -0.406 0.000 0.960 129 R CB -0.744 29.116 30.300 -0.735 0.000 0.856 129 R HN 0.473 nan 8.270 nan 0.000 0.436 130 A N 0.442 123.013 122.820 -0.416 0.000 1.877 130 A HA -0.099 4.221 4.320 0.000 0.000 0.216 130 A C 2.457 179.765 177.584 -0.461 0.000 1.186 130 A CA 1.729 53.546 52.037 -0.367 0.000 0.620 130 A CB -0.625 18.184 19.000 -0.318 0.000 0.822 130 A HN 0.201 nan 8.150 nan 0.000 0.443 131 V N -0.192 119.377 119.914 -0.575 0.000 2.307 131 V HA -0.208 3.913 4.120 0.000 0.000 0.245 131 V C 3.062 178.535 176.094 -1.035 0.000 1.045 131 V CA 1.850 63.628 62.300 -0.871 0.000 1.024 131 V CB -1.276 29.948 31.823 -0.999 0.000 0.651 131 V HN 0.614 nan 8.190 nan 0.000 0.449 132 A N -0.278 122.028 122.820 -0.857 0.000 1.908 132 A HA -0.261 4.060 4.320 0.000 0.000 0.218 132 A C 2.304 179.539 177.584 -0.580 0.000 1.181 132 A CA 2.069 53.610 52.037 -0.827 0.000 0.627 132 A CB -0.482 17.528 19.000 -1.649 0.000 0.818 132 A HN 0.523 nan 8.150 nan 0.000 0.445 133 K N -1.069 119.038 120.400 -0.488 0.000 2.103 133 K HA -0.137 4.184 4.320 0.000 0.000 0.207 133 K C 1.917 178.375 176.600 -0.237 0.000 1.048 133 K CA 1.406 57.513 56.287 -0.301 0.000 0.930 133 K CB -0.347 32.017 32.500 -0.226 0.000 0.716 133 K HN 0.411 nan 8.250 nan 0.000 0.444 134 L N 0.226 121.267 121.223 -0.304 0.000 2.056 134 L HA -0.139 4.201 4.340 0.000 0.000 0.207 134 L C 1.869 178.681 176.870 -0.095 0.000 1.078 134 L CA 1.595 56.297 54.840 -0.230 0.000 0.749 134 L CB -0.459 41.404 42.059 -0.327 0.000 0.901 134 L HN 0.256 nan 8.230 nan 0.000 0.433 135 W N -0.115 121.056 121.300 -0.215 0.000 2.358 135 W HA -0.136 4.525 4.660 0.001 0.000 0.303 135 W C 2.513 178.924 176.519 -0.179 0.000 1.208 135 W CA 1.132 58.361 57.345 -0.195 0.000 1.274 135 W CB -1.127 28.195 29.460 -0.230 0.000 1.138 135 W HN 0.191 nan 8.180 nan 0.000 0.515 136 L N -0.149 121.082 121.223 0.013 0.000 2.046 136 L HA -0.261 4.079 4.340 0.000 0.000 0.208 136 L C 2.678 179.531 176.870 -0.028 0.000 1.077 136 L CA 1.802 56.616 54.840 -0.043 0.000 0.747 136 L CB -1.057 40.937 42.059 -0.109 0.000 0.896 136 L HN 0.039 nan 8.230 nan 0.000 0.432 137 Q N 0.669 120.446 119.800 -0.039 0.000 2.084 137 Q HA -0.212 4.129 4.340 0.000 0.000 0.202 137 Q C 1.619 177.610 176.000 -0.015 0.000 0.978 137 Q CA 1.524 57.308 55.803 -0.032 0.000 0.844 137 Q CB 0.144 28.854 28.738 -0.046 0.000 0.898 137 Q HN 0.429 nan 8.270 nan 0.000 0.426 138 K N 0.207 120.608 120.400 0.002 0.000 2.417 138 K HA 0.041 4.362 4.320 0.000 0.000 0.196 138 K C -0.367 176.234 176.600 0.003 0.000 1.023 138 K CA 0.069 56.361 56.287 0.009 0.000 1.122 138 K CB 0.390 32.906 32.500 0.027 0.000 0.850 138 K HN 0.270 nan 8.250 nan 0.000 0.521 139 Q N 0.963 120.761 119.800 -0.003 0.000 2.451 139 Q HA -0.228 4.113 4.340 0.000 0.000 0.305 139 Q C -0.936 175.036 176.000 -0.046 0.000 1.345 139 Q CA 0.720 56.509 55.803 -0.022 0.000 0.854 139 Q CB -1.468 27.256 28.738 -0.023 0.000 1.162 139 Q HN 0.451 nan 8.270 nan 0.000 0.440 140 Q N 0.100 119.870 119.800 -0.050 0.000 2.306 140 Q HA 0.530 4.870 4.340 0.000 0.000 0.265 140 Q C -0.380 175.415 176.000 -0.342 0.000 1.022 140 Q CA -0.744 54.963 55.803 -0.160 0.000 0.853 140 Q CB 1.913 30.587 28.738 -0.107 0.000 1.327 140 Q HN 0.059 nan 8.270 nan 0.000 0.449 141 K N 0.128 120.266 120.400 -0.437 0.000 2.090 141 K HA 0.783 5.103 4.320 0.000 0.000 0.249 141 K C -0.243 175.751 176.600 -1.011 0.000 0.995 141 K CA -0.573 55.394 56.287 -0.533 0.000 0.914 141 K CB 1.369 33.676 32.500 -0.321 0.000 1.057 141 K HN 0.769 nan 8.250 nan 0.000 0.462 142 G N -0.523 107.652 108.800 -1.042 0.000 2.506 142 G HA2 0.339 4.299 3.960 0.000 0.000 0.292 142 G HA3 0.339 4.299 3.960 0.000 0.000 0.292 142 G C -1.745 172.785 174.900 -0.618 0.000 1.425 142 G CA -0.480 43.804 45.100 -1.360 0.000 0.788 142 G HN 0.365 nan 8.290 nan 0.000 0.490 143 S N -0.806 114.716 115.700 -0.298 0.000 2.521 143 S HA 0.783 5.253 4.470 0.000 0.000 0.295 143 S C -0.779 173.887 174.600 0.110 0.000 1.098 143 S CA -0.679 57.492 58.200 -0.048 0.000 0.999 143 S CB 0.849 64.004 63.200 -0.075 0.000 1.034 143 S HN 0.541 nan 8.310 nan 0.000 0.483 144 I N 4.053 124.698 120.570 0.126 0.000 2.465 144 I HA 0.486 4.656 4.170 0.000 0.000 0.291 144 I C -0.943 175.183 176.117 0.015 0.000 1.014 144 I CA -0.955 60.405 61.300 0.101 0.000 1.093 144 I CB 2.143 40.241 38.000 0.163 0.000 1.267 144 I HN 0.303 nan 8.210 nan 0.000 0.431 145 V N 6.932 126.813 119.914 -0.055 0.000 2.417 145 V HA 0.404 4.524 4.120 0.000 0.000 0.291 145 V C -0.127 175.896 176.094 -0.119 0.000 1.024 145 V CA -0.683 61.556 62.300 -0.102 0.000 0.861 145 V CB 2.088 33.797 31.823 -0.189 0.000 0.985 145 V HN 0.387 nan 8.190 nan 0.000 0.436 146 V N 3.593 123.457 119.914 -0.084 0.000 2.398 146 V HA 0.342 4.462 4.120 0.000 0.000 0.286 146 V C 0.422 176.475 176.094 -0.069 0.000 1.026 146 V CA -0.445 61.808 62.300 -0.078 0.000 0.868 146 V CB 2.033 33.820 31.823 -0.059 0.000 0.982 146 V HN 0.923 nan 8.190 nan 0.000 0.443 147 T N 4.031 118.557 114.554 -0.047 0.000 2.738 147 T HA 0.209 4.559 4.350 0.000 0.000 0.294 147 T C 0.627 175.323 174.700 -0.006 0.000 0.914 147 T CA 0.334 62.445 62.100 0.019 0.000 1.052 147 T CB 0.996 69.935 68.868 0.119 0.000 0.897 147 T HN 0.767 nan 8.240 nan 0.000 0.522 148 S N 2.810 118.493 115.700 -0.028 0.000 3.757 148 S HA 0.758 5.228 4.470 0.000 0.000 0.190 148 S C 0.280 174.865 174.600 -0.025 0.000 0.948 148 S CA -0.237 57.925 58.200 -0.064 0.000 1.592 148 S CB 0.654 63.796 63.200 -0.097 0.000 0.656 148 S HN 0.724 nan 8.310 nan 0.000 0.640 149 S N -1.190 114.502 115.700 -0.014 0.000 2.680 149 S HA 0.177 4.648 4.470 0.000 0.000 0.284 149 S C 0.354 175.024 174.600 0.117 0.000 1.055 149 S CA 0.079 58.309 58.200 0.050 0.000 0.849 149 S CB 0.188 63.429 63.200 0.069 0.000 1.068 149 S HN 0.735 nan 8.310 nan 0.000 0.453 150 M N 1.925 121.614 119.600 0.148 0.000 2.446 150 M HA 0.095 4.575 4.480 0.000 0.000 0.263 150 M C 1.242 177.591 176.300 0.081 0.000 1.066 150 M CA 1.841 57.256 55.300 0.192 0.000 1.087 150 M CB -0.679 31.934 32.600 0.022 0.000 1.406 150 M HN 0.367 nan 8.290 nan 0.000 0.459 151 S N 1.376 117.112 115.700 0.060 0.000 2.500 151 S HA -0.084 4.386 4.470 0.000 0.000 0.239 151 S C 2.034 176.659 174.600 0.041 0.000 0.989 151 S CA 1.328 59.567 58.200 0.065 0.000 0.951 151 S CB -0.508 62.789 63.200 0.163 0.000 0.759 151 S HN 0.829 nan 8.310 nan 0.000 0.523 152 S N 0.974 116.705 115.700 0.052 0.000 2.447 152 S HA -0.047 4.423 4.470 0.000 0.000 0.233 152 S C 1.631 176.271 174.600 0.068 0.000 1.006 152 S CA 0.554 58.781 58.200 0.046 0.000 0.957 152 S CB -0.102 63.137 63.200 0.064 0.000 0.773 152 S HN 0.394 nan 8.310 nan 0.000 0.507 153 Q N 0.625 120.466 119.800 0.068 0.000 2.423 153 Q HA 0.471 4.811 4.340 0.000 0.000 0.231 153 Q C 1.049 177.052 176.000 0.005 0.000 0.894 153 Q CA 0.451 56.266 55.803 0.020 0.000 0.938 153 Q CB 0.439 29.138 28.738 -0.066 0.000 1.079 153 Q HN 0.835 nan 8.270 nan 0.000 0.552 154 I N -2.913 117.663 120.570 0.010 0.000 3.145 154 I HA 0.505 4.675 4.170 0.000 0.000 0.313 154 I C -0.703 175.446 176.117 0.053 0.000 1.122 154 I CA -1.395 59.919 61.300 0.023 0.000 0.987 154 I CB 1.792 39.796 38.000 0.006 0.000 1.236 154 I HN -0.319 nan 8.210 nan 0.000 0.453 155 I N 2.768 123.379 120.570 0.069 0.000 2.359 155 I HA 0.340 4.510 4.170 0.000 0.000 0.294 155 I C -0.150 176.034 176.117 0.111 0.000 0.987 155 I CA -0.306 61.050 61.300 0.093 0.000 1.225 155 I CB 0.714 38.766 38.000 0.087 0.000 1.366 155 I HN 0.683 nan 8.210 nan 0.000 0.466 156 N N 4.831 123.612 118.700 0.135 0.000 2.467 156 N HA 0.276 5.016 4.740 0.000 0.000 0.262 156 N C -0.368 175.262 175.510 0.199 0.000 1.234 156 N CA -0.379 52.787 53.050 0.193 0.000 0.952 156 N CB 0.719 39.341 38.487 0.225 0.000 1.158 156 N HN 0.470 nan 8.380 nan 0.000 0.463 157 Q N -0.318 119.636 119.800 0.256 0.000 2.266 157 Q HA 0.372 4.713 4.340 0.000 0.000 0.261 157 Q C 0.034 176.188 176.000 0.255 0.000 0.985 157 Q CA -0.592 55.358 55.803 0.245 0.000 0.873 157 Q CB 1.731 30.680 28.738 0.351 0.000 1.306 157 Q HN 0.804 nan 8.270 nan 0.000 0.447 158 S N -0.924 114.872 115.700 0.160 0.000 2.505 158 S HA 0.167 4.637 4.470 0.000 0.000 0.216 158 S C 0.527 175.116 174.600 -0.018 0.000 1.018 158 S CA 0.231 58.498 58.200 0.110 0.000 0.911 158 S CB 0.403 63.635 63.200 0.053 0.000 0.818 158 S HN 0.590 nan 8.310 nan 0.000 0.497 159 S N 0.328 115.876 115.700 -0.253 0.000 2.643 159 S HA 0.603 5.073 4.470 0.000 0.000 0.270 159 S C -1.128 172.990 174.600 -0.804 0.000 1.166 159 S CA -0.982 56.779 58.200 -0.732 0.000 0.815 159 S CB 0.459 63.475 63.200 -0.307 0.000 1.139 159 S HN 0.376 nan 8.310 nan 0.000 0.472 160 L N 3.222 124.049 121.223 -0.661 0.000 2.660 160 L HA 0.275 4.615 4.340 0.000 0.000 0.272 160 L C 1.111 177.937 176.870 -0.074 0.000 1.194 160 L CA 1.554 56.281 54.840 -0.188 0.000 0.945 160 L CB -1.475 40.531 42.059 -0.088 0.000 1.212 160 L HN 0.987 nan 8.230 nan 0.000 0.490 161 N N 2.487 121.197 118.700 0.018 0.000 2.708 161 N HA -0.165 4.575 4.740 0.000 0.000 0.251 161 N C 0.086 175.601 175.510 0.009 0.000 1.123 161 N CA 0.620 53.684 53.050 0.023 0.000 0.739 161 N CB -0.676 37.815 38.487 0.007 0.000 1.113 161 N HN 0.887 nan 8.380 nan 0.000 0.561 162 G N 0.055 108.854 108.800 -0.002 0.000 2.609 162 G HA2 0.457 4.417 3.960 0.000 0.000 0.308 162 G HA3 0.457 4.417 3.960 0.000 0.000 0.308 162 G C -0.496 174.423 174.900 0.031 0.000 1.369 162 G CA -0.049 45.047 45.100 -0.006 0.000 0.958 162 G HN 0.194 nan 8.290 nan 0.000 0.499 163 S N 1.211 116.935 115.700 0.040 0.000 2.562 163 S HA 0.188 4.658 4.470 0.000 0.000 0.281 163 S C 0.319 174.957 174.600 0.063 0.000 1.333 163 S CA -0.534 57.704 58.200 0.063 0.000 1.052 163 S CB 0.653 63.885 63.200 0.053 0.000 0.884 163 S HN 0.682 nan 8.310 nan 0.000 0.506 164 L N 6.117 127.395 121.223 0.092 0.000 2.363 164 L HA 0.317 4.657 4.340 0.000 0.000 0.286 164 L C 0.599 177.512 176.870 0.070 0.000 1.106 164 L CA 0.111 55.003 54.840 0.086 0.000 0.859 164 L CB 0.141 42.273 42.059 0.122 0.000 1.223 164 L HN 0.794 nan 8.230 nan 0.000 0.446 165 T N 2.757 117.338 114.554 0.045 0.000 2.771 165 T HA 0.301 4.651 4.350 0.000 0.000 0.277 165 T C 0.173 174.891 174.700 0.030 0.000 0.919 165 T CA -0.186 61.932 62.100 0.030 0.000 1.163 165 T CB -0.207 68.666 68.868 0.007 0.000 0.876 165 T HN 0.781 nan 8.240 nan 0.000 0.545 166 Q N 1.816 121.648 119.800 0.054 0.000 3.214 166 Q HA 0.271 4.611 4.340 0.000 0.000 0.277 166 Q C 0.641 176.723 176.000 0.137 0.000 0.737 166 Q CA -0.651 55.205 55.803 0.088 0.000 0.971 166 Q CB -0.116 28.693 28.738 0.119 0.000 1.528 166 Q HN 0.486 nan 8.270 nan 0.000 0.375 167 V N -2.773 117.162 119.914 0.034 0.000 2.568 167 V HA -0.163 3.958 4.120 0.000 0.000 0.253 167 V C 1.600 177.884 176.094 0.318 0.000 1.072 167 V CA 1.389 63.755 62.300 0.110 0.000 1.084 167 V CB -1.079 30.766 31.823 0.036 0.000 0.676 167 V HN 0.547 nan 8.190 nan 0.000 0.469 168 F N -1.002 119.102 119.950 0.257 0.000 2.259 168 F HA -0.021 4.506 4.527 0.000 0.000 0.298 168 F C 2.411 178.308 175.800 0.162 0.000 1.088 168 F CA 1.482 59.676 58.000 0.323 0.000 1.358 168 F CB -0.285 38.938 39.000 0.372 0.000 1.040 168 F HN 0.251 nan 8.300 nan 0.000 0.505 169 Y N 1.685 122.125 120.300 0.233 0.000 2.109 169 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 169 Y C 2.248 178.177 175.900 0.048 0.000 1.131 169 Y CA 1.746 59.897 58.100 0.086 0.000 1.121 169 Y CB -0.862 37.650 38.460 0.085 0.000 0.987 169 Y HN -0.056 nan 8.280 nan 0.000 0.495 170 N N -0.171 118.624 118.700 0.158 0.000 2.104 170 N HA -0.201 4.540 4.740 0.000 0.000 0.190 170 N C 1.970 177.472 175.510 -0.013 0.000 1.024 170 N CA 1.919 54.998 53.050 0.048 0.000 0.853 170 N CB -0.393 38.184 38.487 0.150 0.000 1.008 170 N HN 0.503 nan 8.380 nan 0.000 0.424 171 S N 0.895 116.653 115.700 0.097 0.000 2.402 171 S HA -0.109 4.361 4.470 0.000 0.000 0.229 171 S C 2.217 176.829 174.600 0.021 0.000 1.021 171 S CA 1.333 59.617 58.200 0.140 0.000 0.974 171 S CB -0.456 62.936 63.200 0.320 0.000 0.800 171 S HN 0.413 nan 8.310 nan 0.000 0.484 172 S N 2.123 117.684 115.700 -0.233 0.000 2.402 172 S HA 0.004 4.475 4.470 0.000 0.000 0.229 172 S C 1.826 176.199 174.600 -0.379 0.000 1.021 172 S CA 0.525 58.361 58.200 -0.606 0.000 0.974 172 S CB -0.359 62.254 63.200 -0.977 0.000 0.800 172 S HN 0.336 nan 8.310 nan 0.000 0.484 173 K N 1.817 121.998 120.400 -0.365 0.000 2.103 173 K HA 0.276 4.596 4.320 0.000 0.000 0.204 173 K C 2.483 178.998 176.600 -0.142 0.000 1.052 173 K CA 1.135 57.250 56.287 -0.287 0.000 0.945 173 K CB -1.075 31.212 32.500 -0.355 0.000 0.722 173 K HN 0.499 nan 8.250 nan 0.000 0.443 174 A N 1.612 124.380 122.820 -0.086 0.000 1.933 174 A HA -0.094 4.226 4.320 0.000 0.000 0.218 174 A C 2.412 179.981 177.584 -0.025 0.000 1.175 174 A CA 2.028 54.051 52.037 -0.025 0.000 0.628 174 A CB -0.552 18.458 19.000 0.018 0.000 0.814 174 A HN 0.281 nan 8.150 nan 0.000 0.444 175 A N -1.101 121.703 122.820 -0.026 0.000 1.902 175 A HA -0.206 4.115 4.320 0.000 0.000 0.217 175 A C 2.401 179.959 177.584 -0.043 0.000 1.181 175 A CA 1.646 53.680 52.037 -0.005 0.000 0.623 175 A CB -1.457 17.570 19.000 0.046 0.000 0.818 175 A HN 0.787 nan 8.150 nan 0.000 0.443 176 C N -0.447 118.801 119.300 -0.087 0.000 2.413 176 C HA -0.104 4.356 4.460 0.000 0.000 0.276 176 C C 3.090 178.035 174.990 -0.076 0.000 1.236 176 C CA 1.830 60.795 59.018 -0.088 0.000 1.735 176 C CB -1.301 26.365 27.740 -0.124 0.000 2.031 176 C HN 0.556 nan 8.230 nan 0.000 0.474 177 S N 0.142 115.795 115.700 -0.079 0.000 2.423 177 S HA -0.146 4.324 4.470 0.000 0.000 0.231 177 S C 1.588 176.146 174.600 -0.070 0.000 1.014 177 S CA 1.643 59.793 58.200 -0.083 0.000 0.965 177 S CB -0.618 62.532 63.200 -0.083 0.000 0.785 177 S HN 0.836 nan 8.310 nan 0.000 0.495 178 N N 1.018 119.687 118.700 -0.052 0.000 2.207 178 N HA -0.006 4.734 4.740 0.000 0.000 0.182 178 N C 1.704 177.177 175.510 -0.061 0.000 1.020 178 N CA 0.503 53.523 53.050 -0.048 0.000 0.858 178 N CB -0.263 38.206 38.487 -0.029 0.000 0.991 178 N HN 0.191 nan 8.380 nan 0.000 0.427 179 L N 0.427 121.617 121.223 -0.056 0.000 2.079 179 L HA -0.093 4.247 4.340 0.000 0.000 0.210 179 L C 1.868 178.683 176.870 -0.091 0.000 1.081 179 L CA 1.351 56.154 54.840 -0.062 0.000 0.752 179 L CB -0.626 41.414 42.059 -0.031 0.000 0.896 179 L HN 0.076 nan 8.230 nan 0.000 0.433 180 V N -0.243 119.622 119.914 -0.082 0.000 2.392 180 V HA -0.337 3.783 4.120 0.000 0.000 0.249 180 V C 2.575 178.605 176.094 -0.106 0.000 1.059 180 V CA 2.203 64.451 62.300 -0.086 0.000 1.051 180 V CB -0.650 31.133 31.823 -0.066 0.000 0.658 180 V HN 0.516 nan 8.190 nan 0.000 0.455 181 K N 0.005 120.346 120.400 -0.098 0.000 2.057 181 K HA -0.070 4.250 4.320 0.000 0.000 0.206 181 K C 2.292 178.813 176.600 -0.130 0.000 1.050 181 K CA 1.383 57.611 56.287 -0.099 0.000 0.935 181 K CB -0.653 31.799 32.500 -0.080 0.000 0.715 181 K HN 0.541 nan 8.250 nan 0.000 0.439 182 G N 1.712 110.428 108.800 -0.141 0.000 2.421 182 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 182 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 182 G C 1.520 176.240 174.900 -0.299 0.000 1.171 182 G CA 0.643 45.639 45.100 -0.173 0.000 0.775 182 G HN 0.073 nan 8.290 nan 0.000 0.543 183 L N 0.611 121.595 121.223 -0.398 0.000 2.056 183 L HA 0.009 4.349 4.340 0.000 0.000 0.207 183 L C 3.415 179.880 176.870 -0.674 0.000 1.078 183 L CA 0.905 55.246 54.840 -0.832 0.000 0.749 183 L CB -0.508 41.026 42.059 -0.876 0.000 0.901 183 L HN 0.295 nan 8.230 nan 0.000 0.433 184 A N 0.371 123.011 122.820 -0.299 0.000 1.940 184 A HA -0.197 4.123 4.320 0.000 0.000 0.219 184 A C 2.551 180.065 177.584 -0.117 0.000 1.176 184 A CA 1.826 53.788 52.037 -0.125 0.000 0.631 184 A CB -0.670 18.288 19.000 -0.071 0.000 0.814 184 A HN 0.407 nan 8.150 nan 0.000 0.446 185 A N -0.407 122.319 122.820 -0.157 0.000 1.933 185 A HA -0.168 4.152 4.320 0.000 0.000 0.218 185 A C 1.932 179.460 177.584 -0.094 0.000 1.175 185 A CA 1.666 53.638 52.037 -0.109 0.000 0.628 185 A CB -0.423 18.513 19.000 -0.106 0.000 0.814 185 A HN 0.647 nan 8.150 nan 0.000 0.444 186 E N -1.832 118.253 120.200 -0.192 0.000 2.230 186 E HA -0.101 4.249 4.350 0.000 0.000 0.192 186 E C 1.057 177.739 176.600 0.136 0.000 0.987 186 E CA 0.533 56.871 56.400 -0.103 0.000 0.841 186 E CB -0.020 29.545 29.700 -0.224 0.000 0.783 186 E HN 0.870 nan 8.360 nan 0.000 0.481 187 W N -0.252 121.057 121.300 0.014 0.000 3.220 187 W HA 0.419 5.080 4.660 0.000 0.000 0.328 187 W C 1.796 178.316 176.519 0.002 0.000 1.205 187 W CA -0.413 56.943 57.345 0.018 0.000 1.773 187 W CB -0.503 28.980 29.460 0.038 0.000 1.086 187 W HN 0.035 nan 8.180 nan 0.000 0.622 188 A N 1.170 124.089 122.820 0.164 0.000 1.883 188 A HA -0.247 4.073 4.320 0.000 0.000 0.217 188 A C 2.221 179.842 177.584 0.062 0.000 1.186 188 A CA 2.867 54.951 52.037 0.078 0.000 0.624 188 A CB -1.048 17.964 19.000 0.020 0.000 0.822 188 A HN 0.186 nan 8.150 nan 0.000 0.444 189 S N -0.311 115.430 115.700 0.068 0.000 2.447 189 S HA 0.177 4.647 4.470 0.000 0.000 0.233 189 S C 1.679 176.304 174.600 0.042 0.000 1.006 189 S CA 1.047 59.276 58.200 0.047 0.000 0.957 189 S CB -0.400 62.828 63.200 0.047 0.000 0.773 189 S HN 0.941 nan 8.310 nan 0.000 0.507 190 A N 0.682 123.540 122.820 0.063 0.000 2.251 190 A HA 0.591 4.911 4.320 0.000 0.000 0.209 190 A C 1.608 179.186 177.584 -0.012 0.000 1.187 190 A CA 0.337 52.391 52.037 0.028 0.000 0.823 190 A CB -1.036 17.985 19.000 0.035 0.000 0.846 190 A HN 1.508 nan 8.150 nan 0.000 0.486 191 G N -0.652 108.145 108.800 -0.004 0.000 2.160 191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 191 G C -0.083 174.766 174.900 -0.085 0.000 1.022 191 G CA 0.334 45.404 45.100 -0.050 0.000 0.741 191 G HN 0.481 nan 8.290 nan 0.000 0.508 192 I N 0.425 120.995 120.570 -0.000 0.000 2.362 192 I HA 0.467 4.637 4.170 0.000 0.000 0.289 192 I C 0.670 176.855 176.117 0.114 0.000 0.994 192 I CA -0.838 60.478 61.300 0.027 0.000 1.158 192 I CB 1.342 39.434 38.000 0.153 0.000 1.315 192 I HN 0.016 nan 8.210 nan 0.000 0.451 193 R N 4.999 125.535 120.500 0.059 0.000 2.540 193 R HA 0.800 5.141 4.340 0.000 0.000 0.287 193 R C -1.264 175.105 176.300 0.116 0.000 0.980 193 R CA -0.862 55.278 56.100 0.067 0.000 0.966 193 R CB 2.416 32.722 30.300 0.010 0.000 1.106 193 R HN 0.316 nan 8.270 nan 0.000 0.480 194 V N 2.754 122.725 119.914 0.095 0.000 2.623 194 V HA 0.410 4.531 4.120 0.000 0.000 0.304 194 V C -0.655 175.466 176.094 0.046 0.000 1.054 194 V CA -0.976 61.377 62.300 0.088 0.000 0.882 194 V CB 1.889 33.764 31.823 0.088 0.000 1.002 194 V HN 0.797 nan 8.190 nan 0.000 0.424 195 N N 1.916 120.642 118.700 0.044 0.000 2.357 195 N HA 0.782 5.522 4.740 0.000 0.000 0.284 195 N C -0.780 174.753 175.510 0.037 0.000 1.236 195 N CA -0.451 52.645 53.050 0.076 0.000 0.774 195 N CB 2.841 41.420 38.487 0.153 0.000 1.534 195 N HN 0.806 nan 8.380 nan 0.000 0.478 196 A N 1.082 123.918 122.820 0.027 0.000 2.305 196 A HA 0.638 4.959 4.320 0.000 0.000 0.322 196 A C -0.699 176.877 177.584 -0.014 0.000 1.187 196 A CA -0.582 51.431 52.037 -0.040 0.000 0.825 196 A CB 0.638 19.565 19.000 -0.120 0.000 1.164 196 A HN 0.633 nan 8.150 nan 0.000 0.498 197 L N 2.139 123.345 121.223 -0.028 0.000 2.305 197 L HA 0.591 4.931 4.340 0.000 0.000 0.284 197 L C -0.558 176.297 176.870 -0.024 0.000 1.013 197 L CA -0.100 54.744 54.840 0.006 0.000 0.819 197 L CB 1.737 43.824 42.059 0.046 0.000 1.227 197 L HN 0.572 nan 8.230 nan 0.000 0.417 198 S N 6.169 121.819 115.700 -0.084 0.000 2.577 198 S HA 0.459 4.929 4.470 0.000 0.000 0.294 198 S C -2.503 172.148 174.600 0.084 0.000 1.161 198 S CA -1.059 57.115 58.200 -0.043 0.000 1.143 198 S CB 1.219 64.296 63.200 -0.205 0.000 0.991 198 S HN 0.459 nan 8.310 nan 0.000 0.475 199 P HA 0.311 nan 4.420 nan 0.000 0.274 199 P C 0.626 177.931 177.300 0.007 0.000 1.237 199 P CA -0.159 62.978 63.100 0.061 0.000 0.793 199 P CB 0.582 32.311 31.700 0.049 0.000 0.977 200 G N -0.064 108.710 108.800 -0.044 0.000 2.630 200 G HA2 0.241 4.201 3.960 0.000 0.000 0.223 200 G HA3 0.241 4.201 3.960 0.000 0.000 0.223 200 G C -0.890 173.837 174.900 -0.288 0.000 1.434 200 G CA -0.559 44.427 45.100 -0.189 0.000 1.057 200 G HN 0.380 nan 8.290 nan 0.000 0.570 201 Y N -0.614 119.517 120.300 -0.281 0.000 2.544 201 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 201 Y C 0.460 176.060 175.900 -0.499 0.000 1.136 201 Y CA -0.019 57.700 58.100 -0.635 0.000 1.417 201 Y CB 0.854 38.490 38.460 -1.374 0.000 1.229 201 Y HN 0.005 nan 8.280 nan 0.000 0.532 202 V N 4.055 123.873 119.914 -0.160 0.000 2.604 202 V HA 0.228 4.349 4.120 0.000 0.000 0.305 202 V C -0.390 175.820 176.094 0.192 0.000 1.043 202 V CA -1.460 60.859 62.300 0.031 0.000 0.888 202 V CB 1.868 33.701 31.823 0.016 0.000 0.995 202 V HN 0.673 nan 8.190 nan 0.000 0.429 203 N N 3.321 122.180 118.700 0.266 0.000 2.420 203 N HA 0.396 5.136 4.740 0.000 0.000 0.262 203 N C 0.132 175.713 175.510 0.119 0.000 1.144 203 N CA 0.076 53.270 53.050 0.241 0.000 0.952 203 N CB 1.442 40.029 38.487 0.165 0.000 1.081 203 N HN 0.983 nan 8.380 nan 0.000 0.480 204 T N -1.964 112.652 114.554 0.104 0.000 2.773 204 T HA 0.322 4.673 4.350 0.000 0.000 0.278 204 T C 0.701 175.426 174.700 0.042 0.000 1.011 204 T CA -0.719 61.418 62.100 0.062 0.000 1.014 204 T CB 1.294 70.201 68.868 0.064 0.000 1.293 204 T HN 0.116 nan 8.240 nan 0.000 0.554 205 D N 0.365 120.788 120.400 0.039 0.000 2.149 205 D HA -0.119 4.522 4.640 0.000 0.000 0.198 205 D C 1.885 178.209 176.300 0.041 0.000 0.990 205 D CA 1.528 55.547 54.000 0.032 0.000 0.839 205 D CB -0.146 40.695 40.800 0.069 0.000 0.948 205 D HN 0.556 nan 8.370 nan 0.000 0.460 206 Q N -0.180 119.672 119.800 0.087 0.000 2.369 206 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 206 Q C 2.023 178.071 176.000 0.081 0.000 0.963 206 Q CA 0.752 56.630 55.803 0.124 0.000 0.894 206 Q CB -0.178 28.630 28.738 0.116 0.000 0.965 206 Q HN 0.186 nan 8.270 nan 0.000 0.475 207 T N 0.351 114.934 114.554 0.049 0.000 2.737 207 T HA -0.123 4.227 4.350 0.000 0.000 0.265 207 T C 1.868 176.539 174.700 -0.049 0.000 1.038 207 T CA 1.211 63.342 62.100 0.051 0.000 1.144 207 T CB -0.353 68.571 68.868 0.094 0.000 0.866 207 T HN 0.419 nan 8.240 nan 0.000 0.434 208 A N 1.035 123.756 122.820 -0.166 0.000 2.125 208 A HA -0.142 4.178 4.320 0.000 0.000 0.219 208 A C 1.683 179.077 177.584 -0.316 0.000 1.156 208 A CA 1.169 53.035 52.037 -0.285 0.000 0.671 208 A CB -0.542 18.220 19.000 -0.398 0.000 0.794 208 A HN 0.575 nan 8.150 nan 0.000 0.459 209 H N -1.217 117.861 119.070 0.014 0.000 2.652 209 H HA 0.237 4.793 4.556 0.001 0.000 0.274 209 H C 0.847 176.185 175.328 0.016 0.000 1.021 209 H CA 0.340 56.396 56.048 0.014 0.000 1.187 209 H CB -0.296 29.478 29.762 0.019 0.000 1.505 209 H HN 0.752 nan 8.280 nan 0.000 0.530 210 M N -0.031 119.626 119.600 0.096 0.000 2.227 210 M HA 0.242 4.722 4.480 0.000 0.000 0.316 210 M C 0.030 176.355 176.300 0.043 0.000 1.144 210 M CA -0.651 54.693 55.300 0.073 0.000 1.121 210 M CB 0.935 33.579 32.600 0.073 0.000 1.440 210 M HN -0.251 nan 8.290 nan 0.000 0.473 211 D N 1.622 122.044 120.400 0.038 0.000 2.451 211 D HA 0.029 4.669 4.640 0.000 0.000 0.254 211 D C 0.482 176.785 176.300 0.004 0.000 1.204 211 D CA 0.506 54.519 54.000 0.021 0.000 0.896 211 D CB 0.786 41.599 40.800 0.022 0.000 1.136 211 D HN 0.673 nan 8.370 nan 0.000 0.499 212 K N 3.062 123.456 120.400 -0.010 0.000 2.103 212 K HA -0.166 4.154 4.320 0.000 0.000 0.207 212 K C 1.788 178.369 176.600 -0.030 0.000 1.048 212 K CA 1.044 57.310 56.287 -0.035 0.000 0.930 212 K CB 0.169 32.648 32.500 -0.036 0.000 0.716 212 K HN 0.420 nan 8.250 nan 0.000 0.444 213 K N 0.826 121.220 120.400 -0.010 0.000 2.032 213 K HA -0.118 4.203 4.320 0.000 0.000 0.209 213 K C 2.156 178.773 176.600 0.028 0.000 1.048 213 K CA 1.380 57.668 56.287 0.002 0.000 0.927 213 K CB -0.208 32.291 32.500 -0.001 0.000 0.712 213 K HN 0.120 nan 8.250 nan 0.000 0.441 214 I N 0.618 121.206 120.570 0.030 0.000 2.179 214 I HA -0.284 3.887 4.170 0.000 0.000 0.242 214 I C 2.747 178.897 176.117 0.055 0.000 1.088 214 I CA 1.121 62.460 61.300 0.064 0.000 1.357 214 I CB -0.281 37.753 38.000 0.056 0.000 1.051 214 I HN 0.178 nan 8.210 nan 0.000 0.409 215 R N 1.005 121.505 120.500 -0.000 0.000 2.091 215 R HA -0.214 4.126 4.340 0.000 0.000 0.238 215 R C 1.894 178.094 176.300 -0.166 0.000 1.136 215 R CA 2.114 58.159 56.100 -0.091 0.000 0.959 215 R CB -0.186 30.005 30.300 -0.182 0.000 0.856 215 R HN 0.333 nan 8.270 nan 0.000 0.437 216 D N -0.846 119.493 120.400 -0.103 0.000 2.117 216 D HA -0.178 4.462 4.640 0.000 0.000 0.198 216 D C 1.776 178.061 176.300 -0.024 0.000 0.982 216 D CA 1.453 55.403 54.000 -0.083 0.000 0.828 216 D CB -0.483 40.291 40.800 -0.044 0.000 0.967 216 D HN 0.426 nan 8.370 nan 0.000 0.464 217 H N 1.259 120.299 119.070 -0.049 0.000 2.319 217 H HA -0.068 4.489 4.556 0.000 0.000 0.299 217 H C 1.962 177.278 175.328 -0.019 0.000 1.092 217 H CA 1.966 57.998 56.048 -0.026 0.000 1.302 217 H CB -0.084 29.667 29.762 -0.017 0.000 1.373 217 H HN 0.102 nan 8.280 nan 0.000 0.497 218 Q N -0.375 119.306 119.800 -0.197 0.000 2.135 218 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 218 Q C 2.469 178.380 176.000 -0.148 0.000 0.981 218 Q CA 1.277 56.882 55.803 -0.329 0.000 0.856 218 Q CB -0.118 28.290 28.738 -0.550 0.000 0.902 218 Q HN 0.638 nan 8.270 nan 0.000 0.425 219 A N 0.946 123.766 122.820 0.001 0.000 2.014 219 A HA -0.123 4.197 4.320 0.000 0.000 0.218 219 A C 2.204 179.805 177.584 0.027 0.000 1.163 219 A CA 1.273 53.364 52.037 0.090 0.000 0.652 219 A CB -0.430 18.547 19.000 -0.039 0.000 0.808 219 A HN 0.422 nan 8.150 nan 0.000 0.449 220 S N -0.483 115.185 115.700 -0.053 0.000 2.442 220 S HA -0.110 4.360 4.470 0.000 0.000 0.236 220 S C 1.147 175.737 174.600 -0.017 0.000 1.007 220 S CA 1.359 59.536 58.200 -0.039 0.000 0.965 220 S CB -0.554 62.615 63.200 -0.053 0.000 0.773 220 S HN 0.673 nan 8.310 nan 0.000 0.504 221 N N 0.007 118.697 118.700 -0.017 0.000 2.282 221 N HA 0.355 5.095 4.740 0.000 0.000 0.240 221 N C -0.984 174.706 175.510 0.300 0.000 1.182 221 N CA -0.191 52.903 53.050 0.073 0.000 0.874 221 N CB 0.337 38.812 38.487 -0.021 0.000 1.126 221 N HN 0.393 nan 8.380 nan 0.000 0.516 222 I N 1.197 121.913 120.570 0.243 0.000 2.321 222 I HA 0.267 4.438 4.170 0.000 0.000 0.291 222 I C -1.612 174.644 176.117 0.231 0.000 0.998 222 I CA -2.258 59.189 61.300 0.244 0.000 1.227 222 I CB 1.817 39.944 38.000 0.212 0.000 1.368 222 I HN -0.128 nan 8.210 nan 0.000 0.466 223 P HA -0.183 nan 4.420 nan 0.000 0.216 223 P C 1.419 178.777 177.300 0.096 0.000 1.150 223 P CA 1.038 64.221 63.100 0.138 0.000 0.843 223 P CB 0.208 31.865 31.700 -0.072 0.000 0.787 224 L N -1.255 120.011 121.223 0.072 0.000 2.610 224 L HA 0.061 4.401 4.340 0.000 0.000 0.232 224 L C 0.523 177.443 176.870 0.083 0.000 1.149 224 L CA 1.084 55.964 54.840 0.067 0.000 0.872 224 L CB -1.563 40.531 42.059 0.058 0.000 0.992 224 L HN 0.077 nan 8.230 nan 0.000 0.447 225 N N 0.862 119.625 118.700 0.105 0.000 2.741 225 N HA -0.228 4.512 4.740 0.000 0.000 0.251 225 N C 0.094 175.658 175.510 0.090 0.000 1.112 225 N CA 1.106 54.211 53.050 0.092 0.000 0.750 225 N CB -0.704 37.823 38.487 0.065 0.000 1.119 225 N HN 0.639 nan 8.380 nan 0.000 0.561 226 R N -2.665 117.919 120.500 0.140 0.000 2.728 226 R HA 0.442 4.782 4.340 0.000 0.000 0.274 226 R C -1.129 175.372 176.300 0.336 0.000 1.032 226 R CA -0.854 55.347 56.100 0.168 0.000 0.866 226 R CB 0.230 30.590 30.300 0.100 0.000 1.263 226 R HN -0.223 nan 8.270 nan 0.000 0.475 227 F N 0.934 120.910 119.950 0.043 0.000 2.403 227 F HA 0.579 5.107 4.527 0.000 0.000 0.320 227 F C 1.135 176.972 175.800 0.062 0.000 1.176 227 F CA -0.294 57.753 58.000 0.078 0.000 1.206 227 F CB 0.955 39.992 39.000 0.061 0.000 1.235 227 F HN 0.794 nan 8.300 nan 0.000 0.565 228 A N 1.557 124.502 122.820 0.208 0.000 2.271 228 A HA 0.483 4.803 4.320 0.000 0.000 0.288 228 A C -0.220 177.430 177.584 0.110 0.000 1.094 228 A CA -0.616 51.492 52.037 0.119 0.000 0.828 228 A CB 0.387 19.425 19.000 0.065 0.000 1.091 228 A HN 0.598 nan 8.150 nan 0.000 0.493 229 Q N 0.537 120.377 119.800 0.067 0.000 2.230 229 Q HA 0.285 4.626 4.340 0.000 0.000 0.248 229 Q C -1.724 174.280 176.000 0.006 0.000 0.915 229 Q CA -2.228 53.601 55.803 0.043 0.000 0.900 229 Q CB 0.954 29.711 28.738 0.031 0.000 1.229 229 Q HN 0.470 nan 8.270 nan 0.000 0.439 230 P HA -0.177 nan 4.420 nan 0.000 0.217 230 P C 0.301 177.528 177.300 -0.122 0.000 1.148 230 P CA 1.262 64.308 63.100 -0.090 0.000 0.828 230 P CB 0.522 32.162 31.700 -0.099 0.000 0.783 231 E N 0.298 120.460 120.200 -0.063 0.000 2.265 231 E HA -0.158 4.192 4.350 0.000 0.000 0.196 231 E C 1.774 178.360 176.600 -0.024 0.000 0.996 231 E CA 0.875 57.248 56.400 -0.045 0.000 0.832 231 E CB -0.817 28.879 29.700 -0.006 0.000 0.756 231 E HN 0.488 nan 8.360 nan 0.000 0.491 232 E N -0.456 119.736 120.200 -0.013 0.000 2.478 232 E HA -0.056 4.294 4.350 0.000 0.000 0.198 232 E C 1.064 177.677 176.600 0.022 0.000 1.046 232 E CA 0.384 56.792 56.400 0.012 0.000 0.870 232 E CB 0.087 29.802 29.700 0.023 0.000 0.818 232 E HN 0.252 nan 8.360 nan 0.000 0.527 233 M N -0.296 119.297 119.600 -0.011 0.000 2.510 233 M HA -0.001 4.480 4.480 0.000 0.000 0.256 233 M C 2.233 178.634 176.300 0.168 0.000 1.132 233 M CA 0.960 56.286 55.300 0.044 0.000 1.105 233 M CB -0.642 31.920 32.600 -0.065 0.000 1.375 233 M HN 0.090 nan 8.290 nan 0.000 0.477 234 T N -2.040 112.576 114.554 0.103 0.000 2.942 234 T HA 0.035 4.386 4.350 0.000 0.000 0.265 234 T C 1.992 176.806 174.700 0.189 0.000 1.062 234 T CA 1.251 63.486 62.100 0.226 0.000 1.139 234 T CB -0.838 68.106 68.868 0.128 0.000 0.883 234 T HN 0.369 nan 8.240 nan 0.000 0.468 235 G N 1.280 110.149 108.800 0.115 0.000 2.459 235 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 235 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 235 G C 1.623 176.573 174.900 0.084 0.000 1.183 235 G CA 1.130 46.282 45.100 0.086 0.000 0.776 235 G HN 0.552 nan 8.290 nan 0.000 0.552 236 Q N 0.651 120.499 119.800 0.081 0.000 2.124 236 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 236 Q C 2.648 178.665 176.000 0.028 0.000 0.977 236 Q CA 1.903 57.728 55.803 0.036 0.000 0.850 236 Q CB -0.585 28.181 28.738 0.047 0.000 0.901 236 Q HN 0.394 nan 8.270 nan 0.000 0.429 237 A N 0.165 123.044 122.820 0.097 0.000 1.877 237 A HA -0.137 4.183 4.320 0.000 0.000 0.216 237 A C 2.121 179.747 177.584 0.069 0.000 1.186 237 A CA 1.473 53.528 52.037 0.029 0.000 0.620 237 A CB -0.744 18.257 19.000 0.001 0.000 0.822 237 A HN 0.473 nan 8.150 nan 0.000 0.443 238 I N -0.688 119.975 120.570 0.155 0.000 2.208 238 I HA -0.250 3.921 4.170 0.000 0.000 0.245 238 I C 2.475 178.725 176.117 0.220 0.000 1.097 238 I CA 1.400 62.850 61.300 0.250 0.000 1.363 238 I CB -0.333 37.779 38.000 0.187 0.000 1.051 238 I HN 0.436 nan 8.210 nan 0.000 0.413 239 L N 0.982 122.280 121.223 0.124 0.000 2.012 239 L HA -0.202 4.138 4.340 0.000 0.000 0.210 239 L C 2.302 179.217 176.870 0.076 0.000 1.073 239 L CA 1.902 56.807 54.840 0.108 0.000 0.748 239 L CB -0.578 41.501 42.059 0.034 0.000 0.891 239 L HN 0.127 nan 8.230 nan 0.000 0.431 240 L N -1.079 120.137 121.223 -0.012 0.000 2.131 240 L HA -0.219 4.121 4.340 0.000 0.000 0.210 240 L C 2.421 179.290 176.870 -0.001 0.000 1.092 240 L CA 1.088 55.892 54.840 -0.062 0.000 0.759 240 L CB -0.490 41.487 42.059 -0.136 0.000 0.903 240 L HN 0.338 nan 8.230 nan 0.000 0.435 241 L N -0.876 120.376 121.223 0.048 0.000 2.395 241 L HA -0.007 4.333 4.340 0.000 0.000 0.218 241 L C 1.601 178.538 176.870 0.112 0.000 1.130 241 L CA -0.086 54.763 54.840 0.014 0.000 0.826 241 L CB -0.283 41.721 42.059 -0.093 0.000 0.941 241 L HN 0.298 nan 8.230 nan 0.000 0.451 242 S N -1.571 114.282 115.700 0.254 0.000 2.645 242 S HA 0.079 4.549 4.470 0.000 0.000 0.266 242 S C 0.662 175.335 174.600 0.121 0.000 1.258 242 S CA -0.724 57.650 58.200 0.289 0.000 0.990 242 S CB 1.073 64.452 63.200 0.299 0.000 0.967 242 S HN 0.066 nan 8.310 nan 0.000 0.556 243 D N -0.056 120.361 120.400 0.029 0.000 2.378 243 D HA -0.018 4.622 4.640 0.000 0.000 0.227 243 D C 1.192 177.432 176.300 -0.101 0.000 1.012 243 D CA 0.683 54.641 54.000 -0.070 0.000 0.905 243 D CB -0.284 40.435 40.800 -0.134 0.000 0.895 243 D HN 0.620 nan 8.370 nan 0.000 0.532 244 H N -0.108 118.994 119.070 0.052 0.000 2.547 244 H HA 0.169 4.725 4.556 0.000 0.000 0.272 244 H C 1.196 176.567 175.328 0.071 0.000 0.989 244 H CA 0.580 56.676 56.048 0.081 0.000 1.214 244 H CB 0.521 30.379 29.762 0.160 0.000 1.389 244 H HN 0.048 nan 8.280 nan 0.000 0.577 245 A N 1.076 123.984 122.820 0.146 0.000 2.577 245 A HA 0.076 4.396 4.320 0.000 0.000 0.280 245 A C 1.943 179.570 177.584 0.072 0.000 1.331 245 A CA 0.087 52.175 52.037 0.086 0.000 0.935 245 A CB -0.592 18.426 19.000 0.029 0.000 1.082 245 A HN 0.349 nan 8.150 nan 0.000 0.525 246 T N -3.631 110.972 114.554 0.081 0.000 2.897 246 T HA -0.198 4.152 4.350 0.000 0.000 0.271 246 T C 1.160 175.947 174.700 0.146 0.000 1.084 246 T CA 1.487 63.634 62.100 0.079 0.000 1.123 246 T CB -0.441 68.465 68.868 0.064 0.000 0.865 246 T HN 0.443 nan 8.240 nan 0.000 0.496 247 Y N 1.168 121.480 120.300 0.021 0.000 2.607 247 Y HA 0.553 5.103 4.550 0.001 0.000 0.266 247 Y C 0.258 176.184 175.900 0.044 0.000 1.178 247 Y CA -1.377 56.740 58.100 0.029 0.000 1.226 247 Y CB 0.070 38.548 38.460 0.030 0.000 1.144 247 Y HN 0.169 nan 8.280 nan 0.000 0.528 248 M N 0.786 120.420 119.600 0.056 0.000 2.072 248 M HA 0.371 4.851 4.480 0.000 0.000 0.331 248 M C -0.465 175.850 176.300 0.025 0.000 1.004 248 M CA -0.087 55.246 55.300 0.054 0.000 0.952 248 M CB 1.619 34.241 32.600 0.036 0.000 1.511 248 M HN -0.027 nan 8.290 nan 0.000 0.422 249 T N 1.220 115.781 114.554 0.011 0.000 3.012 249 T HA 0.575 4.926 4.350 0.000 0.000 0.330 249 T C 0.543 175.241 174.700 -0.003 0.000 1.321 249 T CA 0.565 62.669 62.100 0.007 0.000 1.067 249 T CB 1.550 70.400 68.868 -0.031 0.000 1.235 249 T HN 0.949 nan 8.240 nan 0.000 0.479 250 G N 1.903 110.704 108.800 0.001 0.000 2.184 250 G HA2 -0.129 3.831 3.960 0.000 0.000 0.264 250 G HA3 -0.129 3.831 3.960 0.000 0.000 0.264 250 G C 0.591 175.462 174.900 -0.048 0.000 0.975 250 G CA 0.433 45.511 45.100 -0.035 0.000 0.642 250 G HN 1.194 nan 8.290 nan 0.000 0.536 251 G N -0.686 108.114 108.800 -0.001 0.000 2.477 251 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 251 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 251 G C -0.453 174.256 174.900 -0.319 0.000 1.175 251 G CA 0.228 45.220 45.100 -0.181 0.000 0.907 251 G HN 0.518 nan 8.290 nan 0.000 0.509 252 E N -0.265 119.555 120.200 -0.634 0.000 2.165 252 E HA 0.436 4.786 4.350 0.000 0.000 0.266 252 E C -1.578 174.420 176.600 -1.002 0.000 0.889 252 E CA -0.712 55.301 56.400 -0.644 0.000 0.756 252 E CB 1.109 30.471 29.700 -0.563 0.000 1.131 252 E HN 0.423 nan 8.360 nan 0.000 0.411 253 Y N 4.009 124.070 120.300 -0.397 0.000 2.402 253 Y HA 0.334 4.884 4.550 0.000 0.000 0.332 253 Y C -0.650 175.071 175.900 -0.298 0.000 0.960 253 Y CA -0.758 57.190 58.100 -0.253 0.000 1.228 253 Y CB 0.672 39.069 38.460 -0.105 0.000 1.120 253 Y HN 0.428 nan 8.280 nan 0.000 0.491 254 F N 3.997 123.978 119.950 0.051 0.000 2.412 254 F HA 0.416 4.943 4.527 0.000 0.000 0.348 254 F C 0.460 176.284 175.800 0.040 0.000 1.102 254 F CA -0.423 57.591 58.000 0.024 0.000 1.196 254 F CB 0.706 39.691 39.000 -0.025 0.000 1.144 254 F HN 0.297 nan 8.300 nan 0.000 0.541 255 I N 3.451 124.148 120.570 0.211 0.000 2.862 255 I HA 0.119 4.289 4.170 0.000 0.000 0.285 255 I C -0.323 175.849 176.117 0.092 0.000 1.339 255 I CA -0.180 61.196 61.300 0.128 0.000 1.002 255 I CB 0.391 38.453 38.000 0.103 0.000 1.618 255 I HN 0.592 nan 8.210 nan 0.000 0.593 256 D N 1.866 122.312 120.400 0.078 0.000 2.398 256 D HA 0.079 4.719 4.640 0.000 0.000 0.210 256 D C 1.327 177.624 176.300 -0.005 0.000 1.094 256 D CA 0.230 54.239 54.000 0.014 0.000 0.839 256 D CB 0.761 41.544 40.800 -0.027 0.000 0.963 256 D HN 0.512 nan 8.370 nan 0.000 0.506 257 G N 0.549 109.354 108.800 0.010 0.000 2.187 257 G HA2 -0.173 3.787 3.960 0.000 0.000 0.261 257 G HA3 -0.173 3.787 3.960 0.000 0.000 0.261 257 G C 1.198 176.079 174.900 -0.031 0.000 1.000 257 G CA 0.624 45.731 45.100 0.011 0.000 0.718 257 G HN 1.383 nan 8.290 nan 0.000 0.519 258 G N -1.369 107.380 108.800 -0.084 0.000 2.175 258 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 258 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 258 G C 0.924 175.670 174.900 -0.258 0.000 0.982 258 G CA 1.310 46.296 45.100 -0.190 0.000 0.641 258 G HN 1.454 nan 8.290 nan 0.000 0.527 259 Q N 0.341 120.063 119.800 -0.130 0.000 2.135 259 Q HA 0.091 4.431 4.340 0.000 0.000 0.204 259 Q C 2.430 178.353 176.000 -0.129 0.000 0.981 259 Q CA 2.069 57.830 55.803 -0.070 0.000 0.856 259 Q CB -0.381 28.355 28.738 -0.003 0.000 0.902 259 Q HN 0.686 nan 8.270 nan 0.000 0.425 260 L N -0.060 121.044 121.223 -0.199 0.000 2.622 260 L HA -0.019 4.321 4.340 0.000 0.000 0.233 260 L C 1.861 178.600 176.870 -0.219 0.000 1.156 260 L CA 0.135 54.842 54.840 -0.223 0.000 0.866 260 L CB -0.293 41.547 42.059 -0.365 0.000 0.980 260 L HN 0.300 nan 8.230 nan 0.000 0.448 261 I N -1.412 118.960 120.570 -0.330 0.000 2.315 261 I HA -0.190 3.980 4.170 0.000 0.000 0.248 261 I C 1.140 177.120 176.117 -0.227 0.000 1.117 261 I CA 1.109 62.167 61.300 -0.403 0.000 1.404 261 I CB -0.060 37.498 38.000 -0.738 0.000 1.071 261 I HN 0.233 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.283 121.300 -0.028 0.000 2.388 262 W HA 0.000 4.660 4.660 0.000 0.000 0.303 262 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 262 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535