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 3pgx_1_A DATA FIRST_RESID 7 DATA SEQUENCE GSLQGRVAFI TGAARGQGRS HAVRLAAEGA DIIACDICAP VSASVTYAPA DATA SEQUENCE SPEDLDETAR LVEDQGRKAL TRVLDVRDDA ALRELVADGM EQFGRLDVVV DATA SEQUENCE ANAGVLSWGR VWELTDEQWD TVIGVNLTGT WRTLRATVPA MIEAGNGGSI DATA SEQUENCE VVVSSSAGLK ATPGNGHYSA SKHGLTALTN TLAIELGEYG IRVNSIHPYS DATA SEQUENCE VETPMIEPEA MMEIFARHPS FVHSFPPMPV QPNGFMTADE VADVVAWLAG DATA SEQUENCE DGSGTLTGTQ IPVDKGALKY 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.903 174.900 0.006 0.000 0.946 7 G CA 0.000 45.104 45.100 0.007 0.000 0.502 8 S N -0.868 114.839 115.700 0.012 0.000 2.469 8 S HA -0.016 4.454 4.470 0.000 0.000 0.238 8 S C 1.371 175.966 174.600 -0.008 0.000 0.998 8 S CA 1.162 59.367 58.200 0.008 0.000 0.957 8 S CB -0.229 62.983 63.200 0.020 0.000 0.764 8 S HN 0.509 nan 8.310 nan 0.000 0.514 9 L N 0.973 122.189 121.223 -0.012 0.000 3.218 9 L HA 0.319 4.659 4.340 0.000 0.000 0.279 9 L C -0.139 176.714 176.870 -0.028 0.000 1.287 9 L CA -0.469 54.356 54.840 -0.024 0.000 1.024 9 L CB 0.133 42.175 42.059 -0.029 0.000 1.409 9 L HN 0.125 nan 8.230 nan 0.000 0.580 10 Q N 1.241 121.029 119.800 -0.019 0.000 2.300 10 Q HA 0.136 4.476 4.340 0.000 0.000 0.280 10 Q C 1.311 177.297 176.000 -0.023 0.000 1.033 10 Q CA 1.121 56.912 55.803 -0.020 0.000 0.903 10 Q CB 1.024 29.755 28.738 -0.011 0.000 1.195 10 Q HN 0.551 nan 8.270 nan 0.000 0.386 11 G N 3.082 111.864 108.800 -0.030 0.000 2.162 11 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 11 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 11 G C 0.347 175.225 174.900 -0.037 0.000 0.976 11 G CA 0.504 45.588 45.100 -0.027 0.000 0.655 11 G HN 0.512 nan 8.290 nan 0.000 0.533 12 R N -1.114 119.356 120.500 -0.051 0.000 2.549 12 R HA 0.723 5.063 4.340 0.000 0.000 0.259 12 R C -0.353 175.889 176.300 -0.096 0.000 1.095 12 R CA -0.527 55.541 56.100 -0.054 0.000 1.148 12 R CB 1.416 31.689 30.300 -0.045 0.000 1.181 12 R HN 0.122 nan 8.270 nan 0.000 0.571 13 V N 0.427 120.291 119.914 -0.083 0.000 2.686 13 V HA 0.587 4.707 4.120 0.000 0.000 0.306 13 V C -0.843 175.220 176.094 -0.051 0.000 1.065 13 V CA -0.813 61.413 62.300 -0.124 0.000 0.894 13 V CB 1.807 33.581 31.823 -0.081 0.000 1.004 13 V HN 0.916 nan 8.190 nan 0.000 0.424 14 A N 4.017 126.804 122.820 -0.054 0.000 2.365 14 A HA 0.898 5.218 4.320 0.000 0.000 0.318 14 A C -1.415 176.220 177.584 0.085 0.000 1.091 14 A CA -0.477 51.570 52.037 0.018 0.000 0.763 14 A CB 1.354 20.349 19.000 -0.009 0.000 1.248 14 A HN 0.835 nan 8.150 nan 0.000 0.442 15 F N 2.185 122.120 119.950 -0.025 0.000 2.426 15 F HA 0.745 5.272 4.527 0.000 0.000 0.348 15 F C -0.957 174.840 175.800 -0.005 0.000 1.124 15 F CA -0.653 57.344 58.000 -0.005 0.000 1.008 15 F CB 1.077 40.073 39.000 -0.006 0.000 1.139 15 F HN 0.394 nan 8.300 nan 0.000 0.452 16 I N 5.046 125.493 120.570 -0.205 0.000 2.499 16 I HA 0.337 4.507 4.170 0.000 0.000 0.288 16 I C -0.293 175.728 176.117 -0.159 0.000 1.048 16 I CA -0.535 60.721 61.300 -0.072 0.000 1.062 16 I CB 2.397 40.382 38.000 -0.024 0.000 1.238 16 I HN 0.631 nan 8.210 nan 0.000 0.426 17 T N 1.171 115.716 114.554 -0.016 0.000 2.943 17 T HA 0.620 4.970 4.350 0.000 0.000 0.284 17 T C 0.906 175.611 174.700 0.008 0.000 1.015 17 T CA -0.106 61.984 62.100 -0.016 0.000 1.042 17 T CB 1.599 70.511 68.868 0.073 0.000 1.055 17 T HN 1.174 nan 8.240 nan 0.000 0.500 18 G N 0.285 109.085 108.800 -0.001 0.000 2.273 18 G HA2 -0.064 3.897 3.960 0.000 0.000 0.280 18 G HA3 -0.064 3.897 3.960 0.000 0.000 0.280 18 G C 0.723 175.619 174.900 -0.008 0.000 1.047 18 G CA 0.080 45.185 45.100 0.008 0.000 0.869 18 G HN 1.523 nan 8.290 nan 0.000 0.502 19 A N -0.871 121.932 122.820 -0.030 0.000 2.251 19 A HA 0.685 5.005 4.320 0.000 0.000 0.209 19 A C 2.429 179.990 177.584 -0.039 0.000 1.187 19 A CA 1.343 53.357 52.037 -0.039 0.000 0.823 19 A CB -0.221 18.744 19.000 -0.059 0.000 0.846 19 A HN 1.729 nan 8.150 nan 0.000 0.486 20 A N 0.605 123.407 122.820 -0.030 0.000 1.972 20 A HA 0.126 4.446 4.320 0.000 0.000 0.219 20 A C 1.388 178.956 177.584 -0.027 0.000 1.169 20 A CA 1.407 53.429 52.037 -0.024 0.000 0.635 20 A CB -0.121 18.871 19.000 -0.013 0.000 0.810 20 A HN 0.765 nan 8.150 nan 0.000 0.446 21 R N -5.166 115.315 120.500 -0.033 0.000 2.829 21 R HA 0.530 4.870 4.340 0.000 0.000 0.267 21 R C 0.693 176.955 176.300 -0.063 0.000 1.051 21 R CA -0.417 55.658 56.100 -0.042 0.000 0.927 21 R CB -0.382 29.900 30.300 -0.029 0.000 1.292 21 R HN 1.205 nan 8.270 nan 0.000 0.445 22 G N 0.652 109.409 108.800 -0.072 0.000 2.582 22 G HA2 -0.395 3.565 3.960 0.000 0.000 0.288 22 G HA3 -0.395 3.565 3.960 0.000 0.000 0.288 22 G C 0.526 175.342 174.900 -0.140 0.000 1.247 22 G CA 0.751 45.795 45.100 -0.092 0.000 0.972 22 G HN 0.739 nan 8.290 nan 0.000 0.557 23 Q N 0.295 119.998 119.800 -0.161 0.000 2.084 23 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 23 Q C 2.994 178.666 176.000 -0.546 0.000 0.978 23 Q CA 1.830 57.435 55.803 -0.330 0.000 0.844 23 Q CB -0.548 28.088 28.738 -0.171 0.000 0.898 23 Q HN 0.874 nan 8.270 nan 0.000 0.426 24 G N 1.460 110.125 108.800 -0.226 0.000 2.476 24 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 24 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 24 G C 1.372 176.203 174.900 -0.113 0.000 1.164 24 G CA 1.036 46.076 45.100 -0.100 0.000 0.768 24 G HN 0.251 nan 8.290 nan 0.000 0.560 25 R N 0.243 120.676 120.500 -0.113 0.000 2.083 25 R HA -0.089 4.251 4.340 0.000 0.000 0.237 25 R C 2.740 178.982 176.300 -0.098 0.000 1.137 25 R CA 1.881 57.932 56.100 -0.083 0.000 0.951 25 R CB -0.485 29.774 30.300 -0.069 0.000 0.851 25 R HN 0.326 nan 8.270 nan 0.000 0.434 26 S N 0.103 115.700 115.700 -0.172 0.000 2.370 26 S HA -0.160 4.310 4.470 0.000 0.000 0.226 26 S C 1.674 176.231 174.600 -0.072 0.000 1.033 26 S CA 1.352 59.464 58.200 -0.147 0.000 1.011 26 S CB -0.436 62.650 63.200 -0.190 0.000 0.852 26 S HN 0.510 nan 8.310 nan 0.000 0.457 27 H N 1.423 120.493 119.070 -0.000 0.000 2.353 27 H HA 0.106 4.662 4.556 0.000 0.000 0.300 27 H C 2.496 177.817 175.328 -0.012 0.000 1.090 27 H CA 1.207 57.255 56.048 0.000 0.000 1.327 27 H CB -1.021 28.742 29.762 0.002 0.000 1.383 27 H HN 0.442 nan 8.280 nan 0.000 0.508 28 A N 0.884 123.750 122.820 0.078 0.000 1.877 28 A HA -0.118 4.202 4.320 0.000 0.000 0.216 28 A C 2.859 180.448 177.584 0.009 0.000 1.186 28 A CA 1.872 53.923 52.037 0.022 0.000 0.620 28 A CB -0.903 18.090 19.000 -0.011 0.000 0.822 28 A HN 0.225 nan 8.150 nan 0.000 0.443 29 V N 0.081 119.998 119.914 0.004 0.000 2.358 29 V HA -0.217 3.903 4.120 0.000 0.000 0.246 29 V C 2.689 178.791 176.094 0.012 0.000 1.047 29 V CA 2.335 64.635 62.300 0.000 0.000 1.035 29 V CB -0.828 30.991 31.823 -0.007 0.000 0.658 29 V HN 0.643 nan 8.190 nan 0.000 0.452 30 R N 0.670 121.189 120.500 0.032 0.000 2.066 30 R HA -0.061 4.279 4.340 0.000 0.000 0.232 30 R C 2.055 178.376 176.300 0.035 0.000 1.131 30 R CA 1.760 57.886 56.100 0.044 0.000 0.955 30 R CB -0.941 29.405 30.300 0.078 0.000 0.851 30 R HN 0.474 nan 8.270 nan 0.000 0.432 31 L N 0.055 121.300 121.223 0.036 0.000 2.083 31 L HA -0.091 4.249 4.340 0.000 0.000 0.209 31 L C 2.501 179.363 176.870 -0.013 0.000 1.083 31 L CA 1.344 56.191 54.840 0.011 0.000 0.752 31 L CB -0.776 41.287 42.059 0.007 0.000 0.899 31 L HN 0.330 nan 8.230 nan 0.000 0.433 32 A N 0.356 123.165 122.820 -0.018 0.000 1.883 32 A HA -0.207 4.114 4.320 0.000 0.000 0.217 32 A C 2.563 180.136 177.584 -0.018 0.000 1.186 32 A CA 1.845 53.864 52.037 -0.030 0.000 0.624 32 A CB -0.722 18.261 19.000 -0.028 0.000 0.822 32 A HN 0.404 nan 8.150 nan 0.000 0.444 33 A N -0.527 122.291 122.820 -0.004 0.000 1.978 33 A HA -0.142 4.178 4.320 0.000 0.000 0.220 33 A C 1.750 179.336 177.584 0.003 0.000 1.170 33 A CA 1.629 53.667 52.037 0.002 0.000 0.636 33 A CB -0.361 18.645 19.000 0.011 0.000 0.810 33 A HN 0.471 nan 8.150 nan 0.000 0.448 34 E N -1.363 118.840 120.200 0.004 0.000 2.511 34 E HA 0.147 4.497 4.350 0.000 0.000 0.196 34 E C 1.273 177.868 176.600 -0.009 0.000 1.066 34 E CA 0.746 57.148 56.400 0.004 0.000 0.871 34 E CB -0.076 29.629 29.700 0.009 0.000 0.863 34 E HN 0.821 nan 8.360 nan 0.000 0.520 35 G N 0.610 109.399 108.800 -0.019 0.000 2.184 35 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 35 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 35 G C 0.443 175.311 174.900 -0.053 0.000 0.995 35 G CA -0.025 45.057 45.100 -0.029 0.000 0.651 35 G HN 0.473 nan 8.290 nan 0.000 0.511 36 A N 0.593 123.374 122.820 -0.064 0.000 2.363 36 A HA 0.592 4.912 4.320 0.000 0.000 0.270 36 A C 0.135 177.622 177.584 -0.163 0.000 1.121 36 A CA -0.102 51.872 52.037 -0.105 0.000 0.800 36 A CB 0.442 19.391 19.000 -0.086 0.000 1.052 36 A HN 0.210 nan 8.150 nan 0.000 0.493 37 D N 0.904 121.137 120.400 -0.279 0.000 2.339 37 D HA 0.371 5.011 4.640 0.000 0.000 0.245 37 D C -0.156 175.852 176.300 -0.486 0.000 1.115 37 D CA 0.452 54.161 54.000 -0.485 0.000 0.917 37 D CB 0.939 41.184 40.800 -0.924 0.000 1.192 37 D HN 0.210 nan 8.370 nan 0.000 0.428 38 I N 2.115 122.441 120.570 -0.407 0.000 2.466 38 I HA 0.330 4.500 4.170 0.000 0.000 0.289 38 I C -0.003 176.083 176.117 -0.052 0.000 1.026 38 I CA -0.543 60.650 61.300 -0.179 0.000 1.078 38 I CB 1.408 39.352 38.000 -0.094 0.000 1.249 38 I HN 0.177 nan 8.210 nan 0.000 0.429 39 I N 5.310 125.869 120.570 -0.019 0.000 2.330 39 I HA 0.640 4.810 4.170 0.000 0.000 0.289 39 I C 0.182 176.132 176.117 -0.279 0.000 1.001 39 I CA -0.285 61.005 61.300 -0.016 0.000 1.193 39 I CB 1.679 39.737 38.000 0.096 0.000 1.345 39 I HN 0.670 nan 8.210 nan 0.000 0.461 40 A N 5.901 128.579 122.820 -0.236 0.000 2.414 40 A HA 0.873 5.193 4.320 0.000 0.000 0.306 40 A C -0.708 176.733 177.584 -0.239 0.000 1.054 40 A CA -0.546 51.332 52.037 -0.264 0.000 0.724 40 A CB 1.426 20.346 19.000 -0.133 0.000 1.267 40 A HN 0.908 nan 8.150 nan 0.000 0.418 41 C N 0.233 119.385 119.300 -0.247 0.000 3.171 41 C HA 0.991 5.451 4.460 0.000 0.000 0.308 41 C C -1.186 173.754 174.990 -0.083 0.000 1.334 41 C CA -0.596 58.333 59.018 -0.148 0.000 1.473 41 C CB 1.703 29.354 27.740 -0.148 0.000 1.866 41 C HN 0.981 nan 8.230 nan 0.000 0.465 42 D N -0.254 120.120 120.400 -0.044 0.000 2.663 42 D HA 0.228 4.868 4.640 0.000 0.000 0.233 42 D C -0.162 176.134 176.300 -0.007 0.000 1.240 42 D CA -0.504 53.484 54.000 -0.019 0.000 0.774 42 D CB 2.301 43.090 40.800 -0.019 0.000 1.443 42 D HN 0.777 nan 8.370 nan 0.000 0.441 43 I N 1.141 121.713 120.570 0.004 0.000 2.761 43 I HA -0.046 4.124 4.170 0.000 0.000 0.261 43 I C 0.729 176.848 176.117 0.003 0.000 1.198 43 I CA 0.584 61.887 61.300 0.006 0.000 1.482 43 I CB 0.038 38.044 38.000 0.011 0.000 1.100 43 I HN 0.591 nan 8.210 nan 0.000 0.445 44 C N 2.387 121.690 119.300 0.004 0.000 4.235 44 C HA -0.092 4.368 4.460 0.000 0.000 0.301 44 C C 0.687 175.678 174.990 0.002 0.000 1.409 44 C CA 0.357 59.376 59.018 0.002 0.000 2.024 44 C CB -3.396 24.342 27.740 -0.003 0.000 1.286 44 C HN 0.729 nan 8.230 nan 0.000 0.746 45 A N -0.952 121.870 122.820 0.003 0.000 2.597 45 A HA 0.799 5.119 4.320 0.000 0.000 0.292 45 A C -2.835 174.744 177.584 -0.008 0.000 1.057 45 A CA -0.927 51.108 52.037 -0.002 0.000 0.674 45 A CB 0.919 19.917 19.000 -0.003 0.000 1.278 45 A HN 0.093 nan 8.150 nan 0.000 0.416 46 P HA 0.244 nan 4.420 nan 0.000 0.268 46 P C 0.619 177.897 177.300 -0.037 0.000 1.204 46 P CA 0.082 63.156 63.100 -0.042 0.000 0.768 46 P CB 0.877 32.550 31.700 -0.046 0.000 0.842 47 V N 1.262 121.146 119.914 -0.051 0.000 2.725 47 V HA 0.034 4.154 4.120 0.000 0.000 0.247 47 V C 1.192 177.267 176.094 -0.031 0.000 1.058 47 V CA 1.576 63.857 62.300 -0.032 0.000 1.080 47 V CB 0.072 31.878 31.823 -0.028 0.000 0.713 47 V HN 0.774 nan 8.190 nan 0.000 0.465 48 S N -2.244 113.425 115.700 -0.052 0.000 2.543 48 S HA 0.595 5.065 4.470 0.000 0.000 0.274 48 S C 0.569 175.139 174.600 -0.051 0.000 1.149 48 S CA -0.007 58.170 58.200 -0.037 0.000 0.866 48 S CB 1.698 64.883 63.200 -0.025 0.000 1.111 48 S HN 0.274 nan 8.310 nan 0.000 0.457 49 A N 2.308 125.110 122.820 -0.030 0.000 2.084 49 A HA -0.043 4.277 4.320 0.000 0.000 0.221 49 A C 2.067 179.633 177.584 -0.031 0.000 1.161 49 A CA 2.398 54.418 52.037 -0.029 0.000 0.653 49 A CB -1.032 17.961 19.000 -0.012 0.000 0.802 49 A HN 1.546 nan 8.150 nan 0.000 0.457 50 S N -1.452 114.235 115.700 -0.022 0.000 2.527 50 S HA 0.197 4.667 4.470 0.000 0.000 0.222 50 S C 0.327 174.910 174.600 -0.027 0.000 0.985 50 S CA 0.351 58.550 58.200 -0.002 0.000 0.921 50 S CB -0.202 63.016 63.200 0.030 0.000 0.772 50 S HN 0.131 nan 8.310 nan 0.000 0.529 51 V N 3.468 123.319 119.914 -0.106 0.000 2.311 51 V HA 0.335 4.455 4.120 0.000 0.000 0.275 51 V C 1.202 177.087 176.094 -0.348 0.000 1.022 51 V CA 0.064 62.211 62.300 -0.255 0.000 0.830 51 V CB 0.722 32.356 31.823 -0.315 0.000 1.012 51 V HN 0.645 nan 8.190 nan 0.000 0.452 52 T N 0.614 115.010 114.554 -0.262 0.000 3.044 52 T HA 0.119 4.469 4.350 0.000 0.000 0.250 52 T C 0.611 175.249 174.700 -0.104 0.000 1.081 52 T CA 0.025 62.045 62.100 -0.133 0.000 1.040 52 T CB -0.270 68.591 68.868 -0.011 0.000 0.962 52 T HN 0.517 nan 8.240 nan 0.000 0.506 53 Y N 1.583 121.890 120.300 0.012 0.000 2.260 53 Y HA 0.697 5.247 4.550 0.000 0.000 0.339 53 Y C 0.675 176.570 175.900 -0.009 0.000 1.317 53 Y CA -1.919 56.178 58.100 -0.005 0.000 1.514 53 Y CB -0.075 38.379 38.460 -0.009 0.000 1.382 53 Y HN 0.125 nan 8.280 nan 0.000 0.581 54 A N 2.776 125.734 122.820 0.230 0.000 2.511 54 A HA 0.317 4.637 4.320 0.000 0.000 0.242 54 A C -2.131 175.539 177.584 0.144 0.000 1.069 54 A CA -1.234 50.874 52.037 0.119 0.000 0.763 54 A CB -0.987 18.062 19.000 0.081 0.000 1.001 54 A HN 0.664 nan 8.150 nan 0.000 0.498 55 P HA 0.422 nan 4.420 nan 0.000 0.276 55 P C -0.165 177.165 177.300 0.051 0.000 1.244 55 P CA -0.187 62.940 63.100 0.045 0.000 0.801 55 P CB 1.078 32.777 31.700 -0.001 0.000 1.006 56 A N 1.968 124.818 122.820 0.050 0.000 2.366 56 A HA 0.490 4.811 4.320 0.000 0.000 0.249 56 A C 0.633 178.225 177.584 0.014 0.000 1.084 56 A CA 0.041 52.095 52.037 0.028 0.000 0.794 56 A CB -0.406 18.608 19.000 0.024 0.000 1.034 56 A HN 0.675 nan 8.150 nan 0.000 0.491 57 S N 0.386 116.089 115.700 0.006 0.000 2.677 57 S HA 0.685 5.155 4.470 0.000 0.000 0.304 57 S C -2.472 172.126 174.600 -0.003 0.000 1.108 57 S CA -1.284 56.917 58.200 0.001 0.000 0.944 57 S CB 1.623 64.823 63.200 -0.000 0.000 1.127 57 S HN 0.306 nan 8.310 nan 0.000 0.511 58 P HA 0.004 nan 4.420 nan 0.000 0.219 58 P C 1.254 178.550 177.300 -0.007 0.000 1.150 58 P CA 0.955 64.051 63.100 -0.006 0.000 0.814 58 P CB 0.079 31.776 31.700 -0.005 0.000 0.787 59 E N 0.220 120.416 120.200 -0.006 0.000 2.153 59 E HA -0.188 4.162 4.350 0.000 0.000 0.194 59 E C 1.525 178.120 176.600 -0.008 0.000 0.988 59 E CA 1.372 57.768 56.400 -0.006 0.000 0.811 59 E CB -0.972 28.725 29.700 -0.006 0.000 0.746 59 E HN 0.119 nan 8.360 nan 0.000 0.466 60 D N -0.156 120.239 120.400 -0.008 0.000 2.104 60 D HA -0.169 4.471 4.640 0.000 0.000 0.194 60 D C 1.913 178.204 176.300 -0.015 0.000 0.994 60 D CA 0.975 54.968 54.000 -0.011 0.000 0.830 60 D CB -0.340 40.454 40.800 -0.010 0.000 0.959 60 D HN 0.225 nan 8.370 nan 0.000 0.452 61 L N 1.256 122.470 121.223 -0.014 0.000 2.083 61 L HA -0.137 4.203 4.340 0.000 0.000 0.209 61 L C 1.420 178.280 176.870 -0.017 0.000 1.083 61 L CA 1.750 56.579 54.840 -0.019 0.000 0.752 61 L CB -0.460 41.586 42.059 -0.021 0.000 0.899 61 L HN -0.169 nan 8.230 nan 0.000 0.433 62 D N -0.618 119.775 120.400 -0.012 0.000 2.144 62 D HA -0.214 4.426 4.640 0.000 0.000 0.199 62 D C 2.068 178.362 176.300 -0.009 0.000 0.984 62 D CA 1.262 55.256 54.000 -0.009 0.000 0.834 62 D CB 0.134 40.930 40.800 -0.007 0.000 0.955 62 D HN 0.472 nan 8.370 nan 0.000 0.465 63 E N 0.198 120.391 120.200 -0.011 0.000 2.072 63 E HA -0.094 4.256 4.350 0.000 0.000 0.190 63 E C 1.845 178.437 176.600 -0.013 0.000 0.982 63 E CA 1.334 57.727 56.400 -0.011 0.000 0.803 63 E CB -0.351 29.342 29.700 -0.012 0.000 0.755 63 E HN 0.035 nan 8.360 nan 0.000 0.453 64 T N 0.484 115.027 114.554 -0.018 0.000 2.665 64 T HA -0.220 4.130 4.350 0.000 0.000 0.268 64 T C 1.830 176.521 174.700 -0.015 0.000 1.035 64 T CA 1.844 63.932 62.100 -0.021 0.000 1.151 64 T CB -0.667 68.184 68.868 -0.028 0.000 0.862 64 T HN 0.380 nan 8.240 nan 0.000 0.438 65 A N 1.939 124.752 122.820 -0.012 0.000 1.908 65 A HA -0.161 4.159 4.320 0.000 0.000 0.218 65 A C 2.406 179.990 177.584 -0.000 0.000 1.181 65 A CA 1.297 53.331 52.037 -0.004 0.000 0.627 65 A CB -0.417 18.583 19.000 0.001 0.000 0.818 65 A HN 0.309 nan 8.150 nan 0.000 0.445 66 R N -0.520 119.978 120.500 -0.002 0.000 2.092 66 R HA -0.039 4.301 4.340 0.000 0.000 0.231 66 R C 2.058 178.356 176.300 -0.002 0.000 1.119 66 R CA 1.299 57.398 56.100 -0.001 0.000 0.970 66 R CB -0.781 29.517 30.300 -0.002 0.000 0.864 66 R HN 0.581 nan 8.270 nan 0.000 0.440 67 L N 0.247 121.467 121.223 -0.006 0.000 2.093 67 L HA -0.121 4.219 4.340 0.000 0.000 0.208 67 L C 2.519 179.385 176.870 -0.007 0.000 1.085 67 L CA 0.752 55.588 54.840 -0.007 0.000 0.755 67 L CB -0.521 41.531 42.059 -0.011 0.000 0.904 67 L HN -0.087 nan 8.230 nan 0.000 0.435 68 V N 0.026 119.935 119.914 -0.008 0.000 2.295 68 V HA -0.292 3.828 4.120 0.000 0.000 0.246 68 V C 2.383 178.474 176.094 -0.005 0.000 1.049 68 V CA 1.937 64.231 62.300 -0.010 0.000 1.024 68 V CB -0.467 31.347 31.823 -0.014 0.000 0.648 68 V HN 0.461 nan 8.190 nan 0.000 0.447 69 E N -0.255 119.947 120.200 0.002 0.000 2.110 69 E HA -0.230 4.120 4.350 0.000 0.000 0.193 69 E C 1.910 178.513 176.600 0.005 0.000 0.988 69 E CA 1.279 57.684 56.400 0.008 0.000 0.804 69 E CB -0.215 29.493 29.700 0.013 0.000 0.745 69 E HN 0.565 nan 8.360 nan 0.000 0.458 70 D N 0.580 120.981 120.400 0.002 0.000 2.265 70 D HA -0.142 4.498 4.640 0.000 0.000 0.208 70 D C 1.584 177.884 176.300 0.000 0.000 0.977 70 D CA 0.848 54.848 54.000 0.001 0.000 0.871 70 D CB -0.038 40.762 40.800 -0.000 0.000 0.925 70 D HN 0.105 nan 8.370 nan 0.000 0.485 71 Q N -0.721 119.078 119.800 -0.002 0.000 2.444 71 Q HA 0.169 4.509 4.340 0.000 0.000 0.206 71 Q C 1.321 177.319 176.000 -0.003 0.000 0.948 71 Q CA 0.618 56.419 55.803 -0.003 0.000 0.946 71 Q CB 0.517 29.251 28.738 -0.007 0.000 1.027 71 Q HN 0.337 nan 8.270 nan 0.000 0.513 72 G N 1.288 110.087 108.800 -0.000 0.000 2.136 72 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 72 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 72 G C 0.137 175.038 174.900 0.001 0.000 0.989 72 G CA -0.014 45.087 45.100 0.002 0.000 0.682 72 G HN 0.149 nan 8.290 nan 0.000 0.522 73 R N -0.382 120.115 120.500 -0.005 0.000 2.797 73 R HA 0.821 5.161 4.340 0.000 0.000 0.251 73 R C 0.242 176.548 176.300 0.009 0.000 1.107 73 R CA -0.007 56.083 56.100 -0.016 0.000 1.084 73 R CB 0.668 30.938 30.300 -0.049 0.000 1.205 73 R HN 0.513 nan 8.270 nan 0.000 0.515 74 K N 0.285 120.695 120.400 0.017 0.000 2.123 74 K HA 0.736 5.056 4.320 0.000 0.000 0.259 74 K C -0.709 175.956 176.600 0.108 0.000 0.960 74 K CA -0.461 55.897 56.287 0.117 0.000 0.872 74 K CB 1.694 34.374 32.500 0.299 0.000 1.079 74 K HN 0.745 nan 8.250 nan 0.000 0.440 75 A N 1.542 124.455 122.820 0.155 0.000 2.343 75 A HA 0.658 4.978 4.320 0.000 0.000 0.308 75 A C -1.244 176.447 177.584 0.179 0.000 1.092 75 A CA -0.563 51.553 52.037 0.131 0.000 0.751 75 A CB 0.980 20.008 19.000 0.045 0.000 1.203 75 A HN 1.080 nan 8.150 nan 0.000 0.452 76 L N 3.576 124.941 121.223 0.236 0.000 2.265 76 L HA 0.703 5.043 4.340 0.000 0.000 0.289 76 L C 0.348 177.246 176.870 0.047 0.000 1.033 76 L CA 0.395 55.310 54.840 0.126 0.000 0.814 76 L CB 1.112 43.251 42.059 0.133 0.000 1.203 76 L HN 0.786 nan 8.230 nan 0.000 0.423 77 T N 2.630 117.190 114.554 0.009 0.000 2.912 77 T HA 0.794 5.144 4.350 0.000 0.000 0.288 77 T C -0.376 174.308 174.700 -0.028 0.000 1.030 77 T CA -0.885 61.200 62.100 -0.025 0.000 1.020 77 T CB 1.857 70.711 68.868 -0.024 0.000 1.056 77 T HN 0.747 nan 8.240 nan 0.000 0.480 78 R N 1.095 121.569 120.500 -0.043 0.000 2.604 78 R HA 0.542 4.882 4.340 0.000 0.000 0.270 78 R C -1.773 174.510 176.300 -0.028 0.000 1.052 78 R CA -0.734 55.350 56.100 -0.028 0.000 0.902 78 R CB 2.170 32.459 30.300 -0.018 0.000 1.233 78 R HN 0.628 nan 8.270 nan 0.000 0.455 79 V N 6.089 125.994 119.914 -0.016 0.000 2.439 79 V HA 0.306 4.426 4.120 0.000 0.000 0.271 79 V C -0.353 175.739 176.094 -0.004 0.000 1.040 79 V CA -0.006 62.288 62.300 -0.011 0.000 1.002 79 V CB 0.338 32.156 31.823 -0.007 0.000 1.000 79 V HN 0.572 nan 8.190 nan 0.000 0.477 80 L N 2.455 123.677 121.223 -0.001 0.000 2.671 80 L HA 0.759 5.099 4.340 0.000 0.000 0.259 80 L C -1.084 175.794 176.870 0.013 0.000 1.021 80 L CA -0.774 54.071 54.840 0.009 0.000 0.871 80 L CB 1.883 43.953 42.059 0.018 0.000 1.472 80 L HN 0.309 nan 8.230 nan 0.000 0.410 81 D N 0.407 120.818 120.400 0.018 0.000 2.233 81 D HA 0.364 5.004 4.640 0.000 0.000 0.240 81 D C 1.077 177.394 176.300 0.028 0.000 1.074 81 D CA -0.112 53.901 54.000 0.021 0.000 0.838 81 D CB 2.242 43.054 40.800 0.019 0.000 1.124 81 D HN 0.713 nan 8.370 nan 0.000 0.475 82 V N 2.686 122.620 119.914 0.034 0.000 3.241 82 V HA -0.039 4.081 4.120 0.000 0.000 0.269 82 V C 1.633 177.744 176.094 0.029 0.000 1.151 82 V CA 0.991 63.314 62.300 0.039 0.000 1.158 82 V CB -0.683 31.168 31.823 0.048 0.000 0.764 82 V HN 0.409 nan 8.190 nan 0.000 0.508 83 R N 0.514 121.034 120.500 0.032 0.000 2.310 83 R HA 0.142 4.482 4.340 0.000 0.000 0.202 83 R C 0.549 176.868 176.300 0.031 0.000 0.933 83 R CA 0.452 56.575 56.100 0.040 0.000 1.054 83 R CB -0.003 30.323 30.300 0.043 0.000 0.985 83 R HN 0.484 nan 8.270 nan 0.000 0.489 84 D N 0.587 120.999 120.400 0.019 0.000 2.485 84 D HA 0.006 4.646 4.640 0.000 0.000 0.221 84 D C 0.021 176.319 176.300 -0.003 0.000 1.112 84 D CA -0.149 53.859 54.000 0.013 0.000 0.911 84 D CB 0.961 41.770 40.800 0.015 0.000 1.019 84 D HN -0.080 nan 8.370 nan 0.000 0.516 85 D N 2.473 122.864 120.400 -0.015 0.000 2.104 85 D HA -0.176 4.464 4.640 0.000 0.000 0.194 85 D C 1.912 178.188 176.300 -0.040 0.000 0.994 85 D CA 1.731 55.701 54.000 -0.049 0.000 0.830 85 D CB 0.385 41.153 40.800 -0.054 0.000 0.959 85 D HN 0.474 nan 8.370 nan 0.000 0.452 86 A N 0.466 123.273 122.820 -0.020 0.000 1.883 86 A HA -0.097 4.223 4.320 0.000 0.000 0.217 86 A C 2.327 179.906 177.584 -0.008 0.000 1.186 86 A CA 2.362 54.389 52.037 -0.015 0.000 0.624 86 A CB -1.133 17.864 19.000 -0.006 0.000 0.822 86 A HN 0.314 nan 8.150 nan 0.000 0.444 87 A N -0.403 122.418 122.820 0.001 0.000 1.902 87 A HA -0.052 4.268 4.320 0.000 0.000 0.217 87 A C 2.201 179.803 177.584 0.030 0.000 1.181 87 A CA 1.530 53.576 52.037 0.014 0.000 0.623 87 A CB -0.631 18.379 19.000 0.017 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.443 88 L N -1.171 120.067 121.223 0.025 0.000 2.012 88 L HA -0.221 4.119 4.340 0.000 0.000 0.210 88 L C 2.910 179.785 176.870 0.008 0.000 1.073 88 L CA 1.687 56.554 54.840 0.045 0.000 0.748 88 L CB -0.486 41.570 42.059 -0.004 0.000 0.891 88 L HN 0.361 nan 8.230 nan 0.000 0.431 89 R N -0.274 120.204 120.500 -0.036 0.000 2.091 89 R HA -0.232 4.108 4.340 0.000 0.000 0.238 89 R C 2.257 178.546 176.300 -0.019 0.000 1.136 89 R CA 1.818 57.887 56.100 -0.051 0.000 0.959 89 R CB -0.256 30.009 30.300 -0.058 0.000 0.856 89 R HN 0.413 nan 8.270 nan 0.000 0.437 90 E N 0.470 120.669 120.200 -0.001 0.000 2.072 90 E HA -0.193 4.157 4.350 0.000 0.000 0.191 90 E C 1.921 178.540 176.600 0.031 0.000 0.985 90 E CA 0.771 57.176 56.400 0.008 0.000 0.801 90 E CB 0.036 29.739 29.700 0.006 0.000 0.750 90 E HN 0.102 nan 8.360 nan 0.000 0.452 91 L N 0.326 121.589 121.223 0.067 0.000 2.017 91 L HA -0.141 4.199 4.340 0.000 0.000 0.208 91 L C 2.209 179.183 176.870 0.173 0.000 1.073 91 L CA 1.336 56.249 54.840 0.121 0.000 0.745 91 L CB -0.488 41.674 42.059 0.173 0.000 0.894 91 L HN 0.035 nan 8.230 nan 0.000 0.432 92 V N 0.317 120.321 119.914 0.151 0.000 2.255 92 V HA -0.356 3.764 4.120 0.000 0.000 0.247 92 V C 2.835 178.952 176.094 0.037 0.000 1.051 92 V CA 1.857 64.197 62.300 0.067 0.000 1.018 92 V CB -1.547 30.206 31.823 -0.118 0.000 0.641 92 V HN 0.630 nan 8.190 nan 0.000 0.445 93 A N -0.040 122.785 122.820 0.008 0.000 1.883 93 A HA -0.292 4.028 4.320 0.000 0.000 0.217 93 A C 1.986 179.569 177.584 -0.002 0.000 1.186 93 A CA 2.252 54.286 52.037 -0.005 0.000 0.624 93 A CB -0.740 18.251 19.000 -0.014 0.000 0.822 93 A HN 0.563 nan 8.150 nan 0.000 0.444 94 D N -0.461 119.942 120.400 0.004 0.000 2.144 94 D HA -0.068 4.572 4.640 0.000 0.000 0.199 94 D C 2.079 178.353 176.300 -0.043 0.000 0.984 94 D CA 1.443 55.430 54.000 -0.022 0.000 0.834 94 D CB -0.750 40.039 40.800 -0.018 0.000 0.955 94 D HN 0.442 nan 8.370 nan 0.000 0.465 95 G N 0.610 109.428 108.800 0.030 0.000 2.418 95 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 95 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 95 G C 1.526 176.468 174.900 0.071 0.000 1.158 95 G CA 0.580 45.729 45.100 0.081 0.000 0.771 95 G HN 0.103 nan 8.290 nan 0.000 0.545 96 M N 0.564 120.200 119.600 0.060 0.000 2.159 96 M HA 0.009 4.489 4.480 0.000 0.000 0.263 96 M C 2.195 178.497 176.300 0.004 0.000 1.063 96 M CA 0.907 56.235 55.300 0.046 0.000 1.110 96 M CB -1.075 31.537 32.600 0.020 0.000 1.374 96 M HN 0.421 nan 8.290 nan 0.000 0.411 97 E N 0.087 120.266 120.200 -0.034 0.000 2.072 97 E HA -0.246 4.104 4.350 0.000 0.000 0.191 97 E C 2.069 178.605 176.600 -0.108 0.000 0.985 97 E CA 1.274 57.640 56.400 -0.058 0.000 0.801 97 E CB 0.067 29.731 29.700 -0.060 0.000 0.750 97 E HN 0.610 nan 8.360 nan 0.000 0.452 98 Q N -1.116 118.555 119.800 -0.215 0.000 2.062 98 Q HA -0.108 4.232 4.340 0.000 0.000 0.196 98 Q C 1.332 177.093 176.000 -0.398 0.000 0.967 98 Q CA 1.360 56.905 55.803 -0.429 0.000 0.832 98 Q CB 0.112 28.381 28.738 -0.782 0.000 0.899 98 Q HN 0.235 nan 8.270 nan 0.000 0.442 99 F N -1.756 118.202 119.950 0.013 0.000 2.694 99 F HA 0.384 4.911 4.527 -0.000 0.000 0.292 99 F C 1.525 177.331 175.800 0.009 0.000 1.121 99 F CA 0.521 58.528 58.000 0.012 0.000 1.352 99 F CB 0.563 39.574 39.000 0.019 0.000 1.107 99 F HN 0.231 nan 8.300 nan 0.000 0.597 100 G N 1.316 110.209 108.800 0.154 0.000 2.184 100 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 100 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 100 G C 0.408 175.353 174.900 0.076 0.000 0.975 100 G CA 0.521 45.673 45.100 0.087 0.000 0.642 100 G HN 0.579 nan 8.290 nan 0.000 0.536 101 R N -2.270 118.288 120.500 0.097 0.000 2.741 101 R HA 0.820 5.160 4.340 0.000 0.000 0.274 101 R C -2.021 174.317 176.300 0.063 0.000 1.029 101 R CA -1.199 54.936 56.100 0.058 0.000 0.880 101 R CB 1.039 31.363 30.300 0.040 0.000 1.264 101 R HN 0.807 nan 8.270 nan 0.000 0.465 102 L N 1.410 122.650 121.223 0.028 0.000 2.676 102 L HA 0.385 4.725 4.340 0.000 0.000 0.262 102 L C -1.114 175.754 176.870 -0.004 0.000 0.965 102 L CA -0.040 54.814 54.840 0.022 0.000 0.920 102 L CB 1.971 44.032 42.059 0.005 0.000 1.260 102 L HN 0.851 nan 8.230 nan 0.000 0.422 103 D N 2.768 123.165 120.400 -0.005 0.000 2.379 103 D HA 0.210 4.850 4.640 0.000 0.000 0.218 103 D C -0.093 176.193 176.300 -0.024 0.000 1.006 103 D CA 0.744 54.733 54.000 -0.019 0.000 0.893 103 D CB 1.461 42.246 40.800 -0.025 0.000 1.019 103 D HN 0.241 nan 8.370 nan 0.000 0.503 104 V N 1.590 121.498 119.914 -0.010 0.000 2.709 104 V HA 0.349 4.469 4.120 0.000 0.000 0.308 104 V C -0.361 175.749 176.094 0.027 0.000 1.062 104 V CA -0.799 61.494 62.300 -0.011 0.000 0.901 104 V CB 2.953 34.764 31.823 -0.021 0.000 1.003 104 V HN -0.235 nan 8.190 nan 0.000 0.425 105 V N 4.688 124.611 119.914 0.015 0.000 2.487 105 V HA 0.520 4.640 4.120 0.000 0.000 0.298 105 V C -0.523 175.595 176.094 0.041 0.000 1.028 105 V CA -0.590 61.747 62.300 0.062 0.000 0.860 105 V CB 2.151 33.973 31.823 -0.002 0.000 0.991 105 V HN 0.610 nan 8.190 nan 0.000 0.427 106 V N 4.256 124.218 119.914 0.080 0.000 2.326 106 V HA 0.585 4.705 4.120 0.000 0.000 0.281 106 V C 0.500 176.639 176.094 0.075 0.000 1.015 106 V CA -0.570 61.748 62.300 0.030 0.000 0.823 106 V CB 1.508 33.328 31.823 -0.006 0.000 1.009 106 V HN 0.948 nan 8.190 nan 0.000 0.436 107 A N 3.689 126.537 122.820 0.047 0.000 2.650 107 A HA 0.444 4.764 4.320 0.000 0.000 0.320 107 A C 0.734 178.343 177.584 0.041 0.000 1.466 107 A CA -0.128 51.943 52.037 0.056 0.000 1.099 107 A CB -0.372 18.646 19.000 0.031 0.000 1.136 107 A HN 0.897 nan 8.150 nan 0.000 0.532 108 N N 1.984 120.722 118.700 0.064 0.000 2.360 108 N HA 0.200 4.940 4.740 0.000 0.000 0.211 108 N C 0.736 176.282 175.510 0.059 0.000 1.147 108 N CA 0.623 53.718 53.050 0.074 0.000 0.866 108 N CB 0.228 38.798 38.487 0.139 0.000 1.206 108 N HN 0.601 nan 8.380 nan 0.000 0.478 109 A N 0.056 122.908 122.820 0.053 0.000 2.540 109 A HA 0.528 4.848 4.320 0.000 0.000 0.239 109 A C 0.595 178.207 177.584 0.047 0.000 1.061 109 A CA 0.746 52.811 52.037 0.048 0.000 0.758 109 A CB -0.429 18.597 19.000 0.043 0.000 0.991 109 A HN 0.445 nan 8.150 nan 0.000 0.502 110 G N -0.376 108.463 108.800 0.064 0.000 2.646 110 G HA2 0.690 4.650 3.960 0.000 0.000 0.291 110 G HA3 0.690 4.650 3.960 0.000 0.000 0.291 110 G C -0.905 174.071 174.900 0.126 0.000 1.445 110 G CA 0.155 45.302 45.100 0.079 0.000 0.814 110 G HN 2.013 nan 8.290 nan 0.000 0.495 111 V N -2.024 117.978 119.914 0.146 0.000 3.130 111 V HA 0.944 5.064 4.120 0.000 0.000 0.310 111 V C -1.256 174.945 176.094 0.179 0.000 1.158 111 V CA -1.212 61.201 62.300 0.189 0.000 1.029 111 V CB 1.795 33.675 31.823 0.095 0.000 1.057 111 V HN 1.362 nan 8.190 nan 0.000 0.436 112 L N 2.260 123.567 121.223 0.140 0.000 2.431 112 L HA 0.977 5.317 4.340 0.000 0.000 0.266 112 L C -0.259 176.560 176.870 -0.085 0.000 0.978 112 L CA 0.471 55.217 54.840 -0.158 0.000 0.822 112 L CB 2.087 43.914 42.059 -0.387 0.000 1.310 112 L HN 1.378 nan 8.230 nan 0.000 0.409 113 S N 1.634 117.170 115.700 -0.274 0.000 2.671 113 S HA 0.819 5.289 4.470 0.000 0.000 0.277 113 S C -1.832 172.644 174.600 -0.208 0.000 1.165 113 S CA -0.754 57.412 58.200 -0.057 0.000 0.822 113 S CB 1.074 64.357 63.200 0.139 0.000 1.150 113 S HN 0.581 nan 8.310 nan 0.000 0.479 114 W N -0.532 120.866 121.300 0.162 0.000 2.883 114 W HA 0.748 5.408 4.660 -0.000 0.000 0.335 114 W C 0.161 176.714 176.519 0.058 0.000 1.083 114 W CA -0.033 57.390 57.345 0.130 0.000 1.233 114 W CB 2.485 31.965 29.460 0.033 0.000 1.412 114 W HN 1.270 nan 8.180 nan 0.000 0.490 115 G N 1.838 110.794 108.800 0.260 0.000 2.402 115 G HA2 0.312 4.272 3.960 0.000 0.000 0.301 115 G HA3 0.312 4.272 3.960 0.000 0.000 0.301 115 G C -1.370 173.524 174.900 -0.010 0.000 1.615 115 G CA -1.417 43.730 45.100 0.077 0.000 0.889 115 G HN 0.384 nan 8.290 nan 0.000 0.647 116 R N 0.756 121.174 120.500 -0.138 0.000 2.734 116 R HA 0.242 4.582 4.340 0.000 0.000 0.266 116 R C 1.601 177.681 176.300 -0.367 0.000 1.044 116 R CA -0.306 55.587 56.100 -0.346 0.000 1.128 116 R CB 1.045 30.852 30.300 -0.821 0.000 1.010 116 R HN 0.294 nan 8.270 nan 0.000 0.461 117 V N 1.605 121.420 119.914 -0.164 0.000 2.282 117 V HA -0.260 3.860 4.120 0.000 0.000 0.249 117 V C 1.792 177.922 176.094 0.061 0.000 1.057 117 V CA 2.261 64.595 62.300 0.056 0.000 1.032 117 V CB -0.518 31.446 31.823 0.235 0.000 0.645 117 V HN 0.980 nan 8.190 nan 0.000 0.447 118 W N 0.464 121.771 121.300 0.012 0.000 3.077 118 W HA 0.156 4.816 4.660 0.000 0.000 0.245 118 W C 1.533 178.055 176.519 0.006 0.000 1.316 118 W CA 0.378 57.720 57.345 -0.006 0.000 1.537 118 W CB -0.404 29.055 29.460 -0.001 0.000 1.131 118 W HN 0.215 nan 8.180 nan 0.000 0.695 119 E N 0.898 120.868 120.200 -0.383 0.000 2.489 119 E HA 0.141 4.491 4.350 0.000 0.000 0.204 119 E C 0.670 177.190 176.600 -0.134 0.000 1.006 119 E CA -0.304 55.939 56.400 -0.261 0.000 0.936 119 E CB 0.169 29.647 29.700 -0.371 0.000 1.002 119 E HN 0.201 nan 8.360 nan 0.000 0.488 120 L N 2.293 123.441 121.223 -0.126 0.000 2.485 120 L HA 0.046 4.386 4.340 0.000 0.000 0.275 120 L C 0.924 177.779 176.870 -0.025 0.000 1.207 120 L CA 0.041 54.826 54.840 -0.093 0.000 0.855 120 L CB 0.291 42.287 42.059 -0.106 0.000 1.114 120 L HN 0.097 nan 8.230 nan 0.000 0.485 121 T N -2.534 112.022 114.554 0.003 0.000 2.902 121 T HA 0.163 4.513 4.350 0.000 0.000 0.280 121 T C 0.709 175.459 174.700 0.084 0.000 0.992 121 T CA -0.891 61.229 62.100 0.032 0.000 1.015 121 T CB 1.395 70.282 68.868 0.032 0.000 1.044 121 T HN 0.503 nan 8.240 nan 0.000 0.520 122 D N 0.395 120.840 120.400 0.075 0.000 2.133 122 D HA -0.149 4.491 4.640 0.000 0.000 0.192 122 D C 1.846 178.241 176.300 0.159 0.000 1.001 122 D CA 1.863 55.933 54.000 0.116 0.000 0.844 122 D CB -0.236 40.607 40.800 0.071 0.000 0.944 122 D HN 0.868 nan 8.370 nan 0.000 0.447 123 E N 0.642 120.905 120.200 0.106 0.000 2.072 123 E HA -0.173 4.177 4.350 0.000 0.000 0.191 123 E C 2.018 178.684 176.600 0.110 0.000 0.985 123 E CA 1.255 57.710 56.400 0.092 0.000 0.801 123 E CB -0.134 29.601 29.700 0.057 0.000 0.750 123 E HN 0.314 nan 8.360 nan 0.000 0.452 124 Q N -0.496 119.373 119.800 0.114 0.000 2.030 124 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 124 Q C 1.969 178.107 176.000 0.230 0.000 0.986 124 Q CA 1.736 57.622 55.803 0.138 0.000 0.843 124 Q CB -0.569 28.203 28.738 0.057 0.000 0.904 124 Q HN 0.514 nan 8.270 nan 0.000 0.420 125 W N 1.902 123.240 121.300 0.063 0.000 2.329 125 W HA -0.239 4.421 4.660 0.000 0.000 0.324 125 W C 1.183 177.764 176.519 0.103 0.000 1.222 125 W CA 1.850 59.255 57.345 0.099 0.000 1.270 125 W CB -0.311 29.169 29.460 0.034 0.000 1.167 125 W HN 0.207 nan 8.180 nan 0.000 0.467 126 D N -0.203 120.338 120.400 0.234 0.000 2.149 126 D HA -0.157 4.483 4.640 0.000 0.000 0.198 126 D C 2.155 178.462 176.300 0.012 0.000 0.990 126 D CA 2.281 56.359 54.000 0.130 0.000 0.839 126 D CB -0.694 40.207 40.800 0.169 0.000 0.948 126 D HN 0.118 nan 8.370 nan 0.000 0.460 127 T N 0.160 114.730 114.554 0.027 0.000 2.737 127 T HA -0.072 4.278 4.350 0.000 0.000 0.265 127 T C 2.228 176.905 174.700 -0.039 0.000 1.038 127 T CA 0.674 62.778 62.100 0.006 0.000 1.144 127 T CB -0.259 68.623 68.868 0.023 0.000 0.866 127 T HN -0.033 nan 8.240 nan 0.000 0.434 128 V N 1.720 121.589 119.914 -0.075 0.000 2.307 128 V HA -0.096 4.024 4.120 0.000 0.000 0.245 128 V C 2.490 178.449 176.094 -0.225 0.000 1.045 128 V CA 1.115 63.327 62.300 -0.147 0.000 1.024 128 V CB -0.476 31.210 31.823 -0.229 0.000 0.651 128 V HN 0.408 nan 8.190 nan 0.000 0.449 129 I N 1.018 121.374 120.570 -0.357 0.000 2.226 129 I HA -0.153 4.017 4.170 0.000 0.000 0.245 129 I C 2.599 178.630 176.117 -0.144 0.000 1.100 129 I CA 2.018 63.115 61.300 -0.338 0.000 1.374 129 I CB -1.910 35.793 38.000 -0.495 0.000 1.057 129 I HN 0.383 nan 8.210 nan 0.000 0.413 130 G N 0.497 109.244 108.800 -0.089 0.000 2.421 130 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 130 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 130 G C 1.836 176.738 174.900 0.004 0.000 1.171 130 G CA 0.955 46.048 45.100 -0.011 0.000 0.775 130 G HN 0.269 nan 8.290 nan 0.000 0.543 131 V N 1.332 121.238 119.914 -0.013 0.000 2.302 131 V HA -0.113 4.007 4.120 0.000 0.000 0.243 131 V C 2.611 178.702 176.094 -0.005 0.000 1.036 131 V CA 1.859 64.161 62.300 0.004 0.000 1.020 131 V CB -0.468 31.359 31.823 0.007 0.000 0.657 131 V HN 0.266 nan 8.190 nan 0.000 0.453 132 N N -0.131 118.542 118.700 -0.045 0.000 2.171 132 N HA -0.051 4.689 4.740 0.000 0.000 0.184 132 N C 1.479 176.959 175.510 -0.051 0.000 1.021 132 N CA 1.174 54.184 53.050 -0.067 0.000 0.854 132 N CB -0.235 38.163 38.487 -0.149 0.000 0.994 132 N HN 0.376 nan 8.380 nan 0.000 0.426 133 L N 0.190 121.382 121.223 -0.053 0.000 2.276 133 L HA 0.179 4.519 4.340 0.000 0.000 0.194 133 L C 1.881 178.796 176.870 0.075 0.000 1.099 133 L CA 1.536 56.366 54.840 -0.016 0.000 0.800 133 L CB -1.134 40.889 42.059 -0.060 0.000 0.994 133 L HN -0.022 nan 8.230 nan 0.000 0.475 134 T N -0.046 114.557 114.554 0.082 0.000 2.720 134 T HA -0.119 4.231 4.350 0.000 0.000 0.268 134 T C 1.674 176.517 174.700 0.237 0.000 1.037 134 T CA 1.412 63.636 62.100 0.207 0.000 1.144 134 T CB -1.001 67.962 68.868 0.158 0.000 0.864 134 T HN 0.576 nan 8.240 nan 0.000 0.444 135 G N 1.005 109.876 108.800 0.119 0.000 2.422 135 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 135 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 135 G C 1.716 176.654 174.900 0.064 0.000 1.146 135 G CA 1.437 46.584 45.100 0.079 0.000 0.769 135 G HN 0.457 nan 8.290 nan 0.000 0.547 136 T N -0.124 114.475 114.554 0.075 0.000 2.746 136 T HA -0.170 4.180 4.350 0.000 0.000 0.267 136 T C 1.833 176.582 174.700 0.081 0.000 1.039 136 T CA 1.371 63.509 62.100 0.062 0.000 1.142 136 T CB -0.275 68.623 68.868 0.050 0.000 0.866 136 T HN 0.570 nan 8.240 nan 0.000 0.444 137 W N 2.573 123.859 121.300 -0.023 0.000 2.355 137 W HA -0.092 4.568 4.660 0.000 0.000 0.309 137 W C 2.230 178.733 176.519 -0.027 0.000 1.206 137 W CA 0.846 58.176 57.345 -0.025 0.000 1.284 137 W CB -0.312 29.136 29.460 -0.020 0.000 1.145 137 W HN 0.038 nan 8.180 nan 0.000 0.502 138 R N -0.422 119.894 120.500 -0.307 0.000 2.096 138 R HA -0.121 4.219 4.340 0.000 0.000 0.235 138 R C 2.128 178.199 176.300 -0.381 0.000 1.127 138 R CA 2.010 57.775 56.100 -0.557 0.000 0.968 138 R CB -1.019 29.130 30.300 -0.252 0.000 0.861 138 R HN 0.182 nan 8.270 nan 0.000 0.440 139 T N 1.749 116.182 114.554 -0.201 0.000 2.708 139 T HA -0.081 4.269 4.350 0.000 0.000 0.266 139 T C 1.936 176.495 174.700 -0.235 0.000 1.037 139 T CA 1.069 63.080 62.100 -0.149 0.000 1.146 139 T CB -0.139 68.719 68.868 -0.018 0.000 0.865 139 T HN 0.123 nan 8.240 nan 0.000 0.435 140 L N 0.442 121.539 121.223 -0.210 0.000 2.017 140 L HA -0.055 4.285 4.340 0.000 0.000 0.208 140 L C 2.850 179.556 176.870 -0.274 0.000 1.073 140 L CA 1.376 56.098 54.840 -0.197 0.000 0.745 140 L CB -0.502 41.498 42.059 -0.099 0.000 0.894 140 L HN 0.149 nan 8.230 nan 0.000 0.432 141 R N 0.371 120.617 120.500 -0.423 0.000 2.096 141 R HA -0.174 4.166 4.340 0.000 0.000 0.235 141 R C 2.265 178.366 176.300 -0.332 0.000 1.127 141 R CA 1.434 57.279 56.100 -0.426 0.000 0.968 141 R CB -0.194 29.670 30.300 -0.727 0.000 0.861 141 R HN 0.350 nan 8.270 nan 0.000 0.440 142 A N -0.243 122.371 122.820 -0.344 0.000 1.968 142 A HA -0.108 4.212 4.320 0.000 0.000 0.217 142 A C 2.084 179.481 177.584 -0.312 0.000 1.169 142 A CA 1.758 53.620 52.037 -0.292 0.000 0.638 142 A CB -0.489 18.347 19.000 -0.272 0.000 0.812 142 A HN 0.621 nan 8.150 nan 0.000 0.446 143 T N -3.818 110.518 114.554 -0.363 0.000 3.031 143 T HA 0.055 4.405 4.350 0.000 0.000 0.254 143 T C 1.670 176.216 174.700 -0.257 0.000 1.060 143 T CA 0.903 62.772 62.100 -0.385 0.000 1.135 143 T CB -0.455 68.110 68.868 -0.504 0.000 0.896 143 T HN -0.002 nan 8.240 nan 0.000 0.472 144 V N 3.122 122.900 119.914 -0.225 0.000 2.332 144 V HA -0.078 4.042 4.120 0.000 0.000 0.248 144 V C -0.267 175.707 176.094 -0.199 0.000 1.055 144 V CA 1.957 64.141 62.300 -0.194 0.000 1.038 144 V CB -1.407 30.309 31.823 -0.178 0.000 0.651 144 V HN 0.395 nan 8.190 nan 0.000 0.450 145 P HA -0.101 nan 4.420 nan 0.000 0.218 145 P C 1.618 178.835 177.300 -0.139 0.000 1.149 145 P CA 1.769 64.768 63.100 -0.168 0.000 0.817 145 P CB -0.107 31.509 31.700 -0.140 0.000 0.785 146 A N -0.791 121.949 122.820 -0.134 0.000 1.898 146 A HA -0.156 4.164 4.320 0.000 0.000 0.216 146 A C 2.239 179.773 177.584 -0.085 0.000 1.181 146 A CA 1.541 53.518 52.037 -0.099 0.000 0.620 146 A CB -1.432 17.508 19.000 -0.100 0.000 0.819 146 A HN 0.123 nan 8.150 nan 0.000 0.442 147 M N -0.496 119.041 119.600 -0.105 0.000 2.159 147 M HA -0.092 4.388 4.480 0.000 0.000 0.263 147 M C 1.840 178.094 176.300 -0.078 0.000 1.063 147 M CA 1.653 56.903 55.300 -0.082 0.000 1.110 147 M CB -0.302 32.243 32.600 -0.093 0.000 1.374 147 M HN 0.440 nan 8.290 nan 0.000 0.411 148 I N 0.620 121.114 120.570 -0.127 0.000 2.202 148 I HA -0.221 3.949 4.170 0.000 0.000 0.242 148 I C 2.909 178.997 176.117 -0.048 0.000 1.091 148 I CA 1.752 62.976 61.300 -0.127 0.000 1.368 148 I CB -1.119 36.697 38.000 -0.306 0.000 1.058 148 I HN 0.441 nan 8.210 nan 0.000 0.410 149 E N 1.321 121.486 120.200 -0.059 0.000 2.085 149 E HA -0.228 4.122 4.350 0.000 0.000 0.194 149 E C 2.292 178.885 176.600 -0.012 0.000 0.994 149 E CA 1.602 57.985 56.400 -0.028 0.000 0.801 149 E CB -0.992 28.686 29.700 -0.036 0.000 0.743 149 E HN 0.614 nan 8.360 nan 0.000 0.453 150 A N -0.668 122.142 122.820 -0.016 0.000 2.024 150 A HA 0.294 4.614 4.320 0.000 0.000 0.220 150 A C 2.666 180.253 177.584 0.006 0.000 1.164 150 A CA 1.921 53.957 52.037 -0.003 0.000 0.643 150 A CB -0.731 18.267 19.000 -0.003 0.000 0.806 150 A HN 1.744 nan 8.150 nan 0.000 0.451 151 G N -1.211 107.596 108.800 0.011 0.000 2.148 151 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 151 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 151 G C 0.333 175.245 174.900 0.019 0.000 0.981 151 G CA 0.707 45.821 45.100 0.024 0.000 0.670 151 G HN 0.674 nan 8.290 nan 0.000 0.528 152 N N 0.437 119.143 118.700 0.011 0.000 2.270 152 N HA 0.439 5.179 4.740 0.000 0.000 0.198 152 N C 1.507 177.019 175.510 0.003 0.000 1.117 152 N CA 0.564 53.617 53.050 0.005 0.000 0.845 152 N CB 0.446 38.932 38.487 -0.000 0.000 0.980 152 N HN 1.206 nan 8.380 nan 0.000 0.486 153 G N 0.027 108.835 108.800 0.014 0.000 2.601 153 G HA2 0.073 4.033 3.960 0.000 0.000 0.261 153 G HA3 0.073 4.033 3.960 0.000 0.000 0.261 153 G C 0.037 174.933 174.900 -0.007 0.000 1.289 153 G CA -0.522 44.586 45.100 0.012 0.000 0.920 153 G HN 0.653 nan 8.290 nan 0.000 0.571 154 G N -2.645 106.144 108.800 -0.018 0.000 2.315 154 G HA2 0.680 4.640 3.960 0.000 0.000 0.294 154 G HA3 0.680 4.640 3.960 0.000 0.000 0.294 154 G C -0.773 174.100 174.900 -0.044 0.000 1.300 154 G CA 0.849 45.929 45.100 -0.032 0.000 0.843 154 G HN 2.195 nan 8.290 nan 0.000 0.527 155 S N -0.786 114.882 115.700 -0.053 0.000 2.619 155 S HA 0.741 5.211 4.470 0.000 0.000 0.280 155 S C -0.898 173.668 174.600 -0.056 0.000 1.150 155 S CA -0.656 57.505 58.200 -0.066 0.000 0.978 155 S CB 0.763 63.907 63.200 -0.094 0.000 1.041 155 S HN 0.660 nan 8.310 nan 0.000 0.485 156 I N 4.243 124.782 120.570 -0.052 0.000 2.433 156 I HA 0.511 4.681 4.170 0.000 0.000 0.292 156 I C -0.887 175.202 176.117 -0.047 0.000 1.001 156 I CA -0.985 60.289 61.300 -0.044 0.000 1.119 156 I CB 2.145 40.121 38.000 -0.040 0.000 1.289 156 I HN 0.327 nan 8.210 nan 0.000 0.438 157 V N 7.006 126.890 119.914 -0.050 0.000 2.378 157 V HA 0.335 4.455 4.120 0.000 0.000 0.288 157 V C -0.075 175.987 176.094 -0.053 0.000 1.016 157 V CA -0.704 61.559 62.300 -0.062 0.000 0.840 157 V CB 1.870 33.635 31.823 -0.098 0.000 0.994 157 V HN 0.381 nan 8.190 nan 0.000 0.431 158 V N 5.789 125.671 119.914 -0.053 0.000 2.407 158 V HA 0.308 4.428 4.120 0.000 0.000 0.278 158 V C 0.137 176.172 176.094 -0.098 0.000 1.037 158 V CA -0.559 61.708 62.300 -0.056 0.000 0.900 158 V CB 1.836 33.633 31.823 -0.043 0.000 0.983 158 V HN 0.626 nan 8.190 nan 0.000 0.459 159 V N 5.085 124.953 119.914 -0.076 0.000 2.356 159 V HA 0.213 4.333 4.120 0.000 0.000 0.258 159 V C 0.801 176.812 176.094 -0.138 0.000 1.065 159 V CA 0.512 62.757 62.300 -0.092 0.000 0.935 159 V CB 0.600 32.420 31.823 -0.004 0.000 1.061 159 V HN 1.004 nan 8.190 nan 0.000 0.484 160 S N 3.863 119.397 115.700 -0.277 0.000 3.164 160 S HA 0.608 5.078 4.470 0.000 0.000 0.198 160 S C 0.454 174.954 174.600 -0.167 0.000 1.108 160 S CA 0.473 58.507 58.200 -0.276 0.000 1.501 160 S CB 1.167 64.104 63.200 -0.437 0.000 0.788 160 S HN 0.846 nan 8.310 nan 0.000 0.552 161 S N -1.376 114.289 115.700 -0.059 0.000 2.595 161 S HA 0.339 4.809 4.470 0.000 0.000 0.270 161 S C 0.666 175.428 174.600 0.269 0.000 1.145 161 S CA 0.265 58.544 58.200 0.132 0.000 0.825 161 S CB 0.635 63.928 63.200 0.156 0.000 1.107 161 S HN 0.865 nan 8.310 nan 0.000 0.461 162 S N 1.848 117.711 115.700 0.273 0.000 2.400 162 S HA -0.052 4.418 4.470 0.000 0.000 0.232 162 S C 1.924 176.610 174.600 0.144 0.000 1.025 162 S CA 1.236 59.547 58.200 0.185 0.000 0.993 162 S CB -0.899 62.369 63.200 0.113 0.000 0.808 162 S HN 1.293 nan 8.310 nan 0.000 0.478 163 A N 1.425 124.376 122.820 0.218 0.000 2.172 163 A HA 0.337 4.658 4.320 0.000 0.000 0.216 163 A C 2.106 179.826 177.584 0.226 0.000 1.154 163 A CA 0.985 53.156 52.037 0.224 0.000 0.701 163 A CB -1.155 18.041 19.000 0.327 0.000 0.789 163 A HN 0.629 nan 8.150 nan 0.000 0.465 164 G N -1.163 107.716 108.800 0.132 0.000 2.920 164 G HA2 0.237 4.197 3.960 0.000 0.000 0.208 164 G HA3 0.237 4.197 3.960 0.000 0.000 0.208 164 G C 1.150 175.772 174.900 -0.462 0.000 1.159 164 G CA 0.619 45.710 45.100 -0.015 0.000 0.784 164 G HN 0.445 nan 8.290 nan 0.000 0.535 165 L N -1.619 119.421 121.223 -0.306 0.000 2.694 165 L HA 0.392 4.732 4.340 0.000 0.000 0.228 165 L C 0.835 177.608 176.870 -0.161 0.000 1.048 165 L CA 0.183 54.803 54.840 -0.367 0.000 0.887 165 L CB 0.586 42.456 42.059 -0.315 0.000 1.265 165 L HN -0.051 nan 8.230 nan 0.000 0.492 166 K N 1.661 122.058 120.400 -0.004 0.000 2.572 166 K HA 0.548 4.868 4.320 0.000 0.000 0.244 166 K C -0.625 176.065 176.600 0.151 0.000 0.965 166 K CA -0.430 55.900 56.287 0.072 0.000 0.943 166 K CB 1.714 34.205 32.500 -0.015 0.000 1.154 166 K HN 0.015 nan 8.250 nan 0.000 0.447 167 A N 2.631 125.586 122.820 0.224 0.000 2.531 167 A HA 0.188 4.508 4.320 0.000 0.000 0.236 167 A C 0.159 177.766 177.584 0.037 0.000 1.062 167 A CA 0.239 52.346 52.037 0.116 0.000 0.760 167 A CB 0.016 18.994 19.000 -0.036 0.000 0.995 167 A HN 0.760 nan 8.150 nan 0.000 0.501 168 T N 1.056 115.641 114.554 0.052 0.000 2.885 168 T HA 0.742 5.092 4.350 0.000 0.000 0.285 168 T C -2.761 171.970 174.700 0.051 0.000 1.019 168 T CA -1.888 60.219 62.100 0.011 0.000 1.010 168 T CB 1.704 70.606 68.868 0.057 0.000 1.022 168 T HN 0.542 nan 8.240 nan 0.000 0.466 169 P HA 0.393 nan 4.420 nan 0.000 0.274 169 P C 0.967 178.277 177.300 0.016 0.000 1.231 169 P CA 0.391 63.307 63.100 -0.306 0.000 0.790 169 P CB 0.728 31.742 31.700 -1.143 0.000 0.951 170 G N 1.947 110.781 108.800 0.056 0.000 2.199 170 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 170 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 170 G C 0.178 175.327 174.900 0.414 0.000 0.982 170 G CA 0.334 45.692 45.100 0.429 0.000 0.632 170 G HN 0.834 nan 8.290 nan 0.000 0.529 171 N N -0.336 118.501 118.700 0.227 0.000 2.620 171 N HA 0.389 5.129 4.740 0.000 0.000 0.277 171 N C 1.206 176.863 175.510 0.244 0.000 1.726 171 N CA 0.750 53.887 53.050 0.145 0.000 0.840 171 N CB 0.036 38.246 38.487 -0.461 0.000 1.379 171 N HN 0.545 nan 8.380 nan 0.000 0.506 172 G N 0.925 109.894 108.800 0.282 0.000 2.432 172 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 172 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 172 G C 1.306 176.369 174.900 0.272 0.000 1.135 172 G CA 1.467 46.703 45.100 0.225 0.000 0.767 172 G HN 0.685 nan 8.290 nan 0.000 0.550 173 H N -0.838 118.285 119.070 0.089 0.000 2.353 173 H HA -0.116 4.440 4.556 0.000 0.000 0.300 173 H C 2.183 177.394 175.328 -0.196 0.000 1.090 173 H CA 1.251 57.204 56.048 -0.158 0.000 1.327 173 H CB -1.197 28.456 29.762 -0.182 0.000 1.383 173 H HN 0.408 nan 8.280 nan 0.000 0.508 174 Y N 2.241 122.174 120.300 -0.612 0.000 2.200 174 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 174 Y C 2.716 178.491 175.900 -0.208 0.000 1.137 174 Y CA 1.758 59.561 58.100 -0.494 0.000 1.163 174 Y CB -0.228 37.882 38.460 -0.584 0.000 0.988 174 Y HN 0.215 nan 8.280 nan 0.000 0.518 175 S N 0.326 116.032 115.700 0.010 0.000 2.370 175 S HA -0.236 4.234 4.470 0.000 0.000 0.226 175 S C 2.249 176.812 174.600 -0.062 0.000 1.033 175 S CA 1.102 59.312 58.200 0.017 0.000 1.011 175 S CB -0.814 62.409 63.200 0.038 0.000 0.852 175 S HN 0.638 nan 8.310 nan 0.000 0.457 176 A N 1.861 124.621 122.820 -0.101 0.000 1.877 176 A HA -0.120 4.200 4.320 0.000 0.000 0.216 176 A C 2.394 179.918 177.584 -0.100 0.000 1.186 176 A CA 2.081 54.062 52.037 -0.094 0.000 0.620 176 A CB -1.130 17.862 19.000 -0.013 0.000 0.822 176 A HN 0.633 nan 8.150 nan 0.000 0.443 177 S N -0.421 115.153 115.700 -0.210 0.000 2.383 177 S HA -0.177 4.293 4.470 0.000 0.000 0.229 177 S C 1.812 176.305 174.600 -0.178 0.000 1.030 177 S CA 1.548 59.612 58.200 -0.227 0.000 1.002 177 S CB -0.233 62.775 63.200 -0.320 0.000 0.829 177 S HN 0.437 nan 8.310 nan 0.000 0.467 178 K N 0.415 120.689 120.400 -0.210 0.000 2.186 178 K HA 0.128 4.448 4.320 0.000 0.000 0.202 178 K C 1.953 178.563 176.600 0.017 0.000 1.052 178 K CA 1.015 57.204 56.287 -0.163 0.000 0.965 178 K CB -0.682 31.655 32.500 -0.272 0.000 0.746 178 K HN 0.540 nan 8.250 nan 0.000 0.457 179 H N 0.090 119.119 119.070 -0.068 0.000 2.389 179 H HA -0.017 4.539 4.556 0.000 0.000 0.299 179 H C 2.021 177.341 175.328 -0.013 0.000 1.081 179 H CA 1.626 57.665 56.048 -0.014 0.000 1.345 179 H CB -0.404 29.353 29.762 -0.008 0.000 1.393 179 H HN 0.331 nan 8.280 nan 0.000 0.520 180 G N 0.297 109.154 108.800 0.096 0.000 2.442 180 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 180 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 180 G C 1.626 176.538 174.900 0.021 0.000 1.141 180 G CA 0.770 45.892 45.100 0.038 0.000 0.763 180 G HN 0.307 nan 8.290 nan 0.000 0.554 181 L N 0.431 121.656 121.223 0.003 0.000 2.056 181 L HA -0.092 4.248 4.340 0.000 0.000 0.207 181 L C 3.185 180.065 176.870 0.017 0.000 1.078 181 L CA 1.581 56.419 54.840 -0.004 0.000 0.749 181 L CB -1.103 40.928 42.059 -0.048 0.000 0.901 181 L HN 0.180 nan 8.230 nan 0.000 0.433 182 T N 0.347 114.925 114.554 0.039 0.000 2.665 182 T HA -0.267 4.083 4.350 0.000 0.000 0.268 182 T C 2.010 176.732 174.700 0.036 0.000 1.035 182 T CA 1.666 63.803 62.100 0.062 0.000 1.151 182 T CB -0.313 68.569 68.868 0.025 0.000 0.862 182 T HN 0.480 nan 8.240 nan 0.000 0.438 183 A N 1.024 123.862 122.820 0.031 0.000 1.902 183 A HA 0.043 4.363 4.320 0.000 0.000 0.217 183 A C 2.363 179.964 177.584 0.029 0.000 1.181 183 A CA 1.127 53.181 52.037 0.027 0.000 0.623 183 A CB -0.850 18.166 19.000 0.028 0.000 0.818 183 A HN 0.473 nan 8.150 nan 0.000 0.443 184 L N -0.640 120.602 121.223 0.033 0.000 2.042 184 L HA -0.196 4.144 4.340 0.000 0.000 0.210 184 L C 2.822 179.717 176.870 0.042 0.000 1.076 184 L CA 1.862 56.730 54.840 0.046 0.000 0.749 184 L CB -0.988 41.111 42.059 0.067 0.000 0.893 184 L HN 0.373 nan 8.230 nan 0.000 0.432 185 T N -0.330 114.244 114.554 0.033 0.000 2.665 185 T HA -0.173 4.177 4.350 0.000 0.000 0.268 185 T C 1.676 176.393 174.700 0.027 0.000 1.035 185 T CA 1.699 63.815 62.100 0.027 0.000 1.151 185 T CB -0.222 68.664 68.868 0.030 0.000 0.862 185 T HN 0.318 nan 8.240 nan 0.000 0.438 186 N N 0.363 119.081 118.700 0.028 0.000 2.207 186 N HA -0.007 4.733 4.740 0.000 0.000 0.182 186 N C 2.147 177.672 175.510 0.025 0.000 1.020 186 N CA 1.039 54.103 53.050 0.024 0.000 0.858 186 N CB -0.792 37.706 38.487 0.019 0.000 0.991 186 N HN 0.306 nan 8.380 nan 0.000 0.427 187 T N 1.786 116.356 114.554 0.028 0.000 2.652 187 T HA -0.100 4.250 4.350 0.000 0.000 0.267 187 T C 1.946 176.669 174.700 0.038 0.000 1.039 187 T CA 0.718 62.837 62.100 0.031 0.000 1.153 187 T CB -0.370 68.517 68.868 0.033 0.000 0.863 187 T HN 0.052 nan 8.240 nan 0.000 0.428 188 L N 1.124 122.371 121.223 0.040 0.000 2.131 188 L HA 0.053 4.393 4.340 0.000 0.000 0.210 188 L C 2.565 179.456 176.870 0.036 0.000 1.092 188 L CA 1.625 56.489 54.840 0.040 0.000 0.759 188 L CB -0.864 41.215 42.059 0.033 0.000 0.903 188 L HN 0.234 nan 8.230 nan 0.000 0.435 189 A N -0.309 122.528 122.820 0.028 0.000 1.902 189 A HA -0.201 4.119 4.320 0.000 0.000 0.217 189 A C 2.233 179.835 177.584 0.031 0.000 1.181 189 A CA 2.137 54.189 52.037 0.024 0.000 0.623 189 A CB -0.810 18.199 19.000 0.016 0.000 0.818 189 A HN 0.494 nan 8.150 nan 0.000 0.443 190 I N -0.502 120.086 120.570 0.031 0.000 2.202 190 I HA -0.244 3.926 4.170 0.000 0.000 0.242 190 I C 2.424 178.570 176.117 0.047 0.000 1.091 190 I CA 1.636 62.954 61.300 0.030 0.000 1.368 190 I CB -0.526 37.488 38.000 0.024 0.000 1.058 190 I HN 0.400 nan 8.210 nan 0.000 0.410 191 E N 0.692 120.930 120.200 0.062 0.000 2.204 191 E HA -0.126 4.224 4.350 0.000 0.000 0.194 191 E C 2.009 178.710 176.600 0.170 0.000 0.989 191 E CA 0.974 57.433 56.400 0.098 0.000 0.824 191 E CB 0.024 29.776 29.700 0.087 0.000 0.756 191 E HN 0.513 nan 8.360 nan 0.000 0.477 192 L N -0.130 121.179 121.223 0.143 0.000 2.607 192 L HA 0.174 4.514 4.340 0.000 0.000 0.228 192 L C 2.252 179.231 176.870 0.182 0.000 1.123 192 L CA -0.041 54.936 54.840 0.228 0.000 0.890 192 L CB 0.019 42.143 42.059 0.108 0.000 1.103 192 L HN 0.157 nan 8.230 nan 0.000 0.468 193 G N 1.501 110.352 108.800 0.085 0.000 2.513 193 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 193 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 193 G C 1.355 176.247 174.900 -0.013 0.000 1.160 193 G CA 1.167 46.284 45.100 0.029 0.000 0.767 193 G HN 0.656 nan 8.290 nan 0.000 0.571 194 E N -0.638 119.514 120.200 -0.080 0.000 2.265 194 E HA -0.152 4.198 4.350 0.000 0.000 0.196 194 E C 1.585 177.981 176.600 -0.339 0.000 0.996 194 E CA 0.890 57.147 56.400 -0.237 0.000 0.832 194 E CB -0.402 29.086 29.700 -0.353 0.000 0.756 194 E HN 0.619 nan 8.360 nan 0.000 0.491 195 Y N 0.511 120.802 120.300 -0.015 0.000 2.466 195 Y HA 0.296 4.846 4.550 0.000 0.000 0.272 195 Y C 1.617 177.504 175.900 -0.022 0.000 1.169 195 Y CA 0.294 58.383 58.100 -0.018 0.000 1.285 195 Y CB 0.735 39.184 38.460 -0.020 0.000 1.078 195 Y HN 0.206 nan 8.280 nan 0.000 0.523 196 G N 1.192 110.036 108.800 0.074 0.000 2.176 196 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 196 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 196 G C -0.146 174.777 174.900 0.037 0.000 1.024 196 G CA 0.172 45.295 45.100 0.038 0.000 0.755 196 G HN 0.356 nan 8.290 nan 0.000 0.507 197 I N 0.249 120.854 120.570 0.058 0.000 2.378 197 I HA 0.445 4.615 4.170 0.000 0.000 0.291 197 I C 0.749 176.871 176.117 0.008 0.000 0.992 197 I CA -0.925 60.390 61.300 0.024 0.000 1.154 197 I CB 1.344 39.358 38.000 0.024 0.000 1.315 197 I HN 0.028 nan 8.210 nan 0.000 0.448 198 R N 4.861 125.348 120.500 -0.021 0.000 2.457 198 R HA 0.755 5.095 4.340 0.000 0.000 0.284 198 R C -1.168 175.112 176.300 -0.033 0.000 1.024 198 R CA -0.795 55.286 56.100 -0.032 0.000 1.025 198 R CB 1.872 32.134 30.300 -0.063 0.000 1.063 198 R HN 0.317 nan 8.270 nan 0.000 0.493 199 V N 2.699 122.599 119.914 -0.023 0.000 2.569 199 V HA 0.387 4.507 4.120 0.000 0.000 0.301 199 V C -0.627 175.459 176.094 -0.013 0.000 1.044 199 V CA -0.959 61.330 62.300 -0.019 0.000 0.874 199 V CB 1.749 33.569 31.823 -0.004 0.000 1.002 199 V HN 0.804 nan 8.190 nan 0.000 0.424 200 N N 1.768 120.458 118.700 -0.017 0.000 2.455 200 N HA 0.673 5.413 4.740 0.000 0.000 0.278 200 N C -0.977 174.535 175.510 0.003 0.000 1.291 200 N CA -0.530 52.522 53.050 0.003 0.000 0.780 200 N CB 2.629 41.115 38.487 -0.001 0.000 1.520 200 N HN 0.758 nan 8.380 nan 0.000 0.486 201 S N -0.405 115.318 115.700 0.038 0.000 2.536 201 S HA 0.765 5.235 4.470 0.000 0.000 0.298 201 S C -0.151 174.427 174.600 -0.037 0.000 1.083 201 S CA -0.855 57.327 58.200 -0.031 0.000 0.995 201 S CB 1.212 64.402 63.200 -0.017 0.000 1.058 201 S HN 0.522 nan 8.310 nan 0.000 0.488 202 I N -0.847 119.612 120.570 -0.186 0.000 2.648 202 I HA 0.596 4.766 4.170 0.000 0.000 0.304 202 I C -0.778 175.124 176.117 -0.358 0.000 1.009 202 I CA -0.875 60.372 61.300 -0.089 0.000 1.114 202 I CB 1.591 39.587 38.000 -0.007 0.000 1.293 202 I HN 0.691 nan 8.210 nan 0.000 0.449 203 H N 3.438 122.541 119.070 0.055 0.000 2.569 203 H HA 0.412 4.968 4.556 0.000 0.000 0.247 203 H C -2.659 172.735 175.328 0.110 0.000 1.346 203 H CA -1.435 54.650 56.048 0.062 0.000 1.502 203 H CB 1.114 30.891 29.762 0.024 0.000 1.512 203 H HN 0.416 nan 8.280 nan 0.000 0.502 204 P HA 0.168 nan 4.420 nan 0.000 0.279 204 P C -1.023 176.475 177.300 0.330 0.000 1.276 204 P CA -0.425 62.808 63.100 0.223 0.000 0.801 204 P CB 1.223 33.027 31.700 0.173 0.000 1.127 205 Y N -0.620 119.780 120.300 0.167 0.000 2.482 205 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 205 Y C -0.480 175.550 175.900 0.216 0.000 1.091 205 Y CA -0.553 57.667 58.100 0.201 0.000 1.027 205 Y CB 1.050 39.621 38.460 0.186 0.000 1.306 205 Y HN 0.491 nan 8.280 nan 0.000 0.446 206 S N 2.218 117.812 115.700 -0.176 0.000 3.628 206 S HA -0.111 4.359 4.470 0.000 0.000 0.373 206 S C -0.605 174.102 174.600 0.177 0.000 0.968 206 S CA 0.784 58.952 58.200 -0.054 0.000 1.215 206 S CB -1.986 61.032 63.200 -0.303 0.000 0.912 206 S HN 0.589 nan 8.310 nan 0.000 0.495 207 V N 1.223 121.196 119.914 0.098 0.000 2.439 207 V HA 0.300 4.420 4.120 0.000 0.000 0.282 207 V C 0.781 176.848 176.094 -0.045 0.000 1.039 207 V CA -0.571 61.768 62.300 0.065 0.000 0.913 207 V CB 1.734 33.586 31.823 0.048 0.000 0.983 207 V HN 0.548 nan 8.190 nan 0.000 0.460 208 E N 3.930 124.096 120.200 -0.056 0.000 1.858 208 E HA 0.293 4.643 4.350 0.000 0.000 0.267 208 E C -0.016 176.482 176.600 -0.170 0.000 1.215 208 E CA -0.126 56.151 56.400 -0.206 0.000 0.952 208 E CB 0.223 29.852 29.700 -0.119 0.000 1.058 208 E HN 0.947 nan 8.360 nan 0.000 0.407 209 T N 0.504 114.931 114.554 -0.210 0.000 2.865 209 T HA 0.394 4.744 4.350 0.000 0.000 0.294 209 T C -2.192 172.366 174.700 -0.236 0.000 1.119 209 T CA -1.685 60.306 62.100 -0.182 0.000 1.007 209 T CB 1.450 70.227 68.868 -0.151 0.000 1.225 209 T HN -0.004 nan 8.240 nan 0.000 0.515 210 P HA 0.046 nan 4.420 nan 0.000 0.225 210 P C 1.607 178.606 177.300 -0.502 0.000 1.148 210 P CA 0.567 63.530 63.100 -0.228 0.000 0.779 210 P CB -0.063 31.581 31.700 -0.093 0.000 0.780 211 M N -1.006 118.189 119.600 -0.675 0.000 2.267 211 M HA -0.081 4.399 4.480 0.000 0.000 0.263 211 M C -0.013 175.930 176.300 -0.595 0.000 1.063 211 M CA 1.394 56.041 55.300 -1.088 0.000 1.090 211 M CB -0.090 32.166 32.600 -0.574 0.000 1.392 211 M HN -0.259 nan 8.290 nan 0.000 0.422 212 I N 2.373 122.726 120.570 -0.362 0.000 2.294 212 I HA 0.108 4.278 4.170 0.000 0.000 0.295 212 I C -0.076 175.920 176.117 -0.201 0.000 1.098 212 I CA 0.219 61.383 61.300 -0.227 0.000 1.277 212 I CB -0.173 37.647 38.000 -0.300 0.000 1.434 212 I HN 0.236 nan 8.210 nan 0.000 0.498 213 E N 8.653 128.793 120.200 -0.100 0.000 2.035 213 E HA 0.294 4.644 4.350 0.000 0.000 0.271 213 E C -1.721 174.805 176.600 -0.124 0.000 0.953 213 E CA -1.720 54.643 56.400 -0.062 0.000 0.777 213 E CB 1.354 31.094 29.700 0.067 0.000 1.104 213 E HN 0.285 nan 8.360 nan 0.000 0.408 214 P HA -0.222 nan 4.420 nan 0.000 0.217 214 P C 0.839 178.056 177.300 -0.138 0.000 1.151 214 P CA 0.993 64.024 63.100 -0.116 0.000 0.849 214 P CB 0.350 32.008 31.700 -0.070 0.000 0.787 215 E N -0.262 119.871 120.200 -0.112 0.000 2.038 215 E HA -0.193 4.157 4.350 0.000 0.000 0.195 215 E C 2.035 178.525 176.600 -0.184 0.000 1.000 215 E CA 1.727 58.059 56.400 -0.114 0.000 0.803 215 E CB -1.154 28.504 29.700 -0.070 0.000 0.750 215 E HN 0.082 nan 8.360 nan 0.000 0.448 216 A N 0.224 122.915 122.820 -0.215 0.000 1.908 216 A HA -0.223 4.097 4.320 0.000 0.000 0.218 216 A C 2.135 179.330 177.584 -0.648 0.000 1.181 216 A CA 2.169 53.994 52.037 -0.353 0.000 0.627 216 A CB -0.516 18.300 19.000 -0.306 0.000 0.818 216 A HN 0.260 nan 8.150 nan 0.000 0.445 217 M N -1.116 118.062 119.600 -0.704 0.000 2.099 217 M HA -0.057 4.423 4.480 0.000 0.000 0.262 217 M C 2.341 178.192 176.300 -0.748 0.000 1.067 217 M CA 1.529 56.254 55.300 -0.958 0.000 1.124 217 M CB -1.392 30.797 32.600 -0.685 0.000 1.353 217 M HN 0.432 nan 8.290 nan 0.000 0.410 218 M N -0.180 119.212 119.600 -0.348 0.000 2.108 218 M HA -0.232 4.248 4.480 0.000 0.000 0.261 218 M C 2.025 178.211 176.300 -0.190 0.000 1.066 218 M CA 1.672 56.878 55.300 -0.158 0.000 1.107 218 M CB -0.468 32.080 32.600 -0.087 0.000 1.356 218 M HN 0.302 nan 8.290 nan 0.000 0.406 219 E N 0.145 120.200 120.200 -0.241 0.000 2.051 219 E HA -0.196 4.154 4.350 0.000 0.000 0.192 219 E C 2.015 178.470 176.600 -0.241 0.000 0.991 219 E CA 1.068 57.345 56.400 -0.205 0.000 0.799 219 E CB -0.071 29.521 29.700 -0.180 0.000 0.748 219 E HN 0.418 nan 8.360 nan 0.000 0.449 220 I N 0.535 120.883 120.570 -0.370 0.000 2.142 220 I HA -0.243 3.927 4.170 0.000 0.000 0.240 220 I C 2.195 178.188 176.117 -0.206 0.000 1.078 220 I CA 1.471 62.587 61.300 -0.308 0.000 1.343 220 I CB -0.861 36.830 38.000 -0.515 0.000 1.046 220 I HN 0.078 nan 8.210 nan 0.000 0.405 221 F N 1.235 121.096 119.950 -0.148 0.000 2.234 221 F HA -0.062 4.465 4.527 0.000 0.000 0.299 221 F C 2.624 178.329 175.800 -0.158 0.000 1.087 221 F CA 0.721 58.647 58.000 -0.124 0.000 1.340 221 F CB -1.538 37.394 39.000 -0.113 0.000 1.031 221 F HN 0.027 nan 8.300 nan 0.000 0.500 222 A N 0.693 123.507 122.820 -0.010 0.000 1.865 222 A HA -0.212 4.108 4.320 0.000 0.000 0.217 222 A C 2.531 180.011 177.584 -0.173 0.000 1.191 222 A CA 2.843 54.832 52.037 -0.080 0.000 0.623 222 A CB -1.212 17.731 19.000 -0.095 0.000 0.826 222 A HN 0.321 nan 8.150 nan 0.000 0.444 223 R N -1.006 119.306 120.500 -0.314 0.000 2.119 223 R HA 0.012 4.352 4.340 0.000 0.000 0.222 223 R C 0.709 176.515 176.300 -0.823 0.000 1.088 223 R CA 1.389 57.135 56.100 -0.590 0.000 0.984 223 R CB -0.734 29.101 30.300 -0.775 0.000 0.884 223 R HN 0.785 nan 8.270 nan 0.000 0.447 224 H N -0.278 118.618 119.070 -0.289 0.000 2.448 224 H HA 0.234 4.790 4.556 0.000 0.000 0.237 224 H C -2.153 172.973 175.328 -0.337 0.000 1.391 224 H CA -2.323 53.403 56.048 -0.538 0.000 1.477 224 H CB 1.745 30.650 29.762 -1.428 0.000 1.520 224 H HN 0.175 nan 8.280 nan 0.000 0.502 225 P HA -0.163 nan 4.420 nan 0.000 0.219 225 P C 1.677 179.011 177.300 0.057 0.000 1.146 225 P CA 1.139 64.244 63.100 0.009 0.000 0.808 225 P CB 0.258 31.951 31.700 -0.012 0.000 0.779 226 S N -1.446 114.335 115.700 0.135 0.000 2.447 226 S HA -0.125 4.345 4.470 0.000 0.000 0.233 226 S C 1.737 176.642 174.600 0.509 0.000 1.006 226 S CA 0.632 59.020 58.200 0.314 0.000 0.957 226 S CB -1.396 62.014 63.200 0.350 0.000 0.773 226 S HN -0.109 nan 8.310 nan 0.000 0.507 227 F N 2.675 122.810 119.950 0.307 0.000 2.365 227 F HA 0.038 4.565 4.527 0.000 0.000 0.300 227 F C 2.626 178.687 175.800 0.435 0.000 1.090 227 F CA -0.088 58.180 58.000 0.446 0.000 1.408 227 F CB -1.454 37.905 39.000 0.598 0.000 1.060 227 F HN 0.293 nan 8.300 nan 0.000 0.534 228 V N -1.520 118.501 119.914 0.178 0.000 2.568 228 V HA -0.279 3.841 4.120 0.000 0.000 0.253 228 V C 2.274 178.350 176.094 -0.030 0.000 1.072 228 V CA 2.035 64.169 62.300 -0.276 0.000 1.084 228 V CB -1.032 30.405 31.823 -0.644 0.000 0.676 228 V HN 0.329 nan 8.190 nan 0.000 0.469 229 H N 0.576 119.735 119.070 0.148 0.000 2.518 229 H HA 0.054 4.610 4.556 0.000 0.000 0.289 229 H C 2.416 177.786 175.328 0.071 0.000 1.051 229 H CA 1.527 57.627 56.048 0.086 0.000 1.280 229 H CB -0.059 29.751 29.762 0.080 0.000 1.380 229 H HN 0.558 nan 8.280 nan 0.000 0.566 230 S N -0.041 115.768 115.700 0.183 0.000 2.562 230 S HA 0.051 4.521 4.470 0.000 0.000 0.221 230 S C 0.128 174.495 174.600 -0.388 0.000 0.975 230 S CA 0.109 58.224 58.200 -0.142 0.000 0.918 230 S CB 0.006 63.023 63.200 -0.306 0.000 0.772 230 S HN 0.157 nan 8.310 nan 0.000 0.531 231 F N 2.576 122.659 119.950 0.222 0.000 2.471 231 F HA 0.374 4.901 4.527 0.000 0.000 0.318 231 F C -2.231 173.710 175.800 0.236 0.000 1.308 231 F CA -2.254 55.938 58.000 0.319 0.000 1.162 231 F CB 0.617 39.862 39.000 0.410 0.000 1.383 231 F HN -0.007 nan 8.300 nan 0.000 0.552 232 P HA 0.361 nan 4.420 nan 0.000 0.279 232 P C -2.643 174.827 177.300 0.283 0.000 1.276 232 P CA -1.572 61.629 63.100 0.168 0.000 0.801 232 P CB 0.614 32.361 31.700 0.080 0.000 1.127 233 P HA 0.232 nan 4.420 nan 0.000 0.272 233 P C -0.290 177.219 177.300 0.349 0.000 1.240 233 P CA -0.039 63.184 63.100 0.205 0.000 0.791 233 P CB 0.407 32.162 31.700 0.092 0.000 0.978 234 M N 2.142 121.906 119.600 0.273 0.000 2.105 234 M HA 0.180 4.660 4.480 0.000 0.000 0.350 234 M C -1.488 174.915 176.300 0.171 0.000 1.308 234 M CA -1.782 53.658 55.300 0.233 0.000 1.108 234 M CB 1.133 33.850 32.600 0.196 0.000 1.622 234 M HN 0.202 nan 8.290 nan 0.000 0.468 235 P HA -0.179 nan 4.420 nan 0.000 0.216 235 P C 1.122 178.450 177.300 0.047 0.000 1.153 235 P CA 1.299 64.441 63.100 0.070 0.000 0.858 235 P CB -0.119 31.514 31.700 -0.111 0.000 0.789 236 V N -4.168 115.763 119.914 0.029 0.000 3.649 236 V HA 0.146 4.266 4.120 0.000 0.000 0.275 236 V C 0.951 177.063 176.094 0.031 0.000 1.281 236 V CA 0.437 62.751 62.300 0.023 0.000 1.143 236 V CB -0.824 31.004 31.823 0.008 0.000 0.892 236 V HN 0.056 nan 8.190 nan 0.000 0.441 237 Q N 1.153 120.980 119.800 0.044 0.000 3.825 237 Q HA 0.293 4.633 4.340 0.000 0.000 0.218 237 Q C -2.284 173.731 176.000 0.026 0.000 0.882 237 Q CA -1.121 54.700 55.803 0.030 0.000 0.766 237 Q CB 2.122 30.877 28.738 0.029 0.000 1.497 237 Q HN 0.370 nan 8.270 nan 0.000 0.428 238 P HA -0.071 nan 4.420 nan 0.000 0.230 238 P C -0.364 176.922 177.300 -0.023 0.000 1.158 238 P CA 0.694 63.813 63.100 0.032 0.000 0.769 238 P CB 0.326 32.051 31.700 0.042 0.000 0.807 239 N N -0.213 118.458 118.700 -0.049 0.000 2.269 239 N HA 0.400 5.140 4.740 0.000 0.000 0.304 239 N C 0.748 176.161 175.510 -0.162 0.000 1.072 239 N CA 0.267 53.258 53.050 -0.098 0.000 0.802 239 N CB 2.226 40.678 38.487 -0.058 0.000 1.348 239 N HN 0.028 nan 8.380 nan 0.000 0.484 240 G N 0.670 109.288 108.800 -0.305 0.000 2.598 240 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 240 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 240 G C -1.142 173.361 174.900 -0.661 0.000 1.302 240 G CA -0.243 44.598 45.100 -0.432 0.000 0.903 240 G HN 0.436 nan 8.290 nan 0.000 0.575 241 F N 0.237 120.181 119.950 -0.010 0.000 2.577 241 F HA 0.703 5.230 4.527 0.000 0.000 0.318 241 F C 1.004 176.802 175.800 -0.004 0.000 1.065 241 F CA -0.387 57.600 58.000 -0.022 0.000 0.929 241 F CB 1.873 40.848 39.000 -0.042 0.000 1.237 241 F HN 0.807 nan 8.300 nan 0.000 0.468 242 M N 0.834 120.544 119.600 0.184 0.000 2.202 242 M HA 0.562 5.042 4.480 0.000 0.000 0.316 242 M C -0.115 176.250 176.300 0.109 0.000 1.138 242 M CA -0.293 55.081 55.300 0.124 0.000 1.151 242 M CB 1.198 33.864 32.600 0.110 0.000 1.422 242 M HN 0.708 nan 8.290 nan 0.000 0.471 243 T N -0.390 114.207 114.554 0.072 0.000 2.934 243 T HA 0.642 4.992 4.350 0.000 0.000 0.283 243 T C 0.980 175.696 174.700 0.027 0.000 1.005 243 T CA -0.443 61.681 62.100 0.041 0.000 1.041 243 T CB 1.471 70.357 68.868 0.030 0.000 1.042 243 T HN 0.796 nan 8.240 nan 0.000 0.505 244 A N 1.234 124.050 122.820 -0.007 0.000 1.933 244 A HA -0.072 4.248 4.320 0.000 0.000 0.218 244 A C 1.965 179.531 177.584 -0.029 0.000 1.175 244 A CA 1.662 53.676 52.037 -0.039 0.000 0.628 244 A CB -1.037 17.911 19.000 -0.086 0.000 0.814 244 A HN 0.897 nan 8.150 nan 0.000 0.444 245 D N -0.261 120.132 120.400 -0.012 0.000 2.178 245 D HA -0.126 4.514 4.640 0.000 0.000 0.201 245 D C 1.882 178.208 176.300 0.044 0.000 0.980 245 D CA 1.321 55.327 54.000 0.010 0.000 0.842 245 D CB -0.323 40.483 40.800 0.010 0.000 0.948 245 D HN 0.662 nan 8.370 nan 0.000 0.472 246 E N 0.014 120.242 120.200 0.047 0.000 2.106 246 E HA -0.093 4.257 4.350 0.000 0.000 0.192 246 E C 2.234 178.888 176.600 0.089 0.000 0.984 246 E CA 0.439 56.876 56.400 0.061 0.000 0.806 246 E CB 0.213 29.948 29.700 0.058 0.000 0.750 246 E HN 0.094 nan 8.360 nan 0.000 0.458 247 V N 1.391 121.368 119.914 0.106 0.000 2.407 247 V HA -0.252 3.868 4.120 0.000 0.000 0.248 247 V C 2.325 178.562 176.094 0.239 0.000 1.055 247 V CA 1.738 64.138 62.300 0.166 0.000 1.049 247 V CB -0.670 31.263 31.823 0.183 0.000 0.662 247 V HN 0.300 nan 8.190 nan 0.000 0.455 248 A N -0.310 122.656 122.820 0.244 0.000 2.070 248 A HA -0.245 4.075 4.320 0.000 0.000 0.220 248 A C 1.955 179.646 177.584 0.178 0.000 1.159 248 A CA 1.792 54.015 52.037 0.310 0.000 0.656 248 A CB -0.536 18.603 19.000 0.231 0.000 0.800 248 A HN 0.543 nan 8.150 nan 0.000 0.453 249 D N -0.137 120.341 120.400 0.129 0.000 2.123 249 D HA -0.117 4.523 4.640 0.000 0.000 0.196 249 D C 2.070 178.452 176.300 0.136 0.000 0.992 249 D CA 1.559 55.623 54.000 0.106 0.000 0.833 249 D CB -0.279 40.562 40.800 0.067 0.000 0.954 249 D HN 0.276 nan 8.370 nan 0.000 0.455 250 V N 0.704 120.699 119.914 0.135 0.000 2.307 250 V HA -0.184 3.936 4.120 0.000 0.000 0.245 250 V C 2.722 178.918 176.094 0.169 0.000 1.045 250 V CA 0.931 63.333 62.300 0.169 0.000 1.024 250 V CB -0.525 31.379 31.823 0.135 0.000 0.651 250 V HN 0.034 nan 8.190 nan 0.000 0.449 251 V N 0.583 120.533 119.914 0.059 0.000 2.332 251 V HA -0.293 3.827 4.120 0.000 0.000 0.248 251 V C 2.765 178.860 176.094 0.002 0.000 1.055 251 V CA 2.126 64.388 62.300 -0.064 0.000 1.038 251 V CB -1.256 30.334 31.823 -0.388 0.000 0.651 251 V HN 0.558 nan 8.190 nan 0.000 0.450 252 A N -0.957 121.904 122.820 0.070 0.000 1.908 252 A HA -0.300 4.020 4.320 0.000 0.000 0.218 252 A C 1.963 179.613 177.584 0.110 0.000 1.181 252 A CA 2.170 54.255 52.037 0.079 0.000 0.627 252 A CB -0.913 18.148 19.000 0.103 0.000 0.818 252 A HN 0.748 nan 8.150 nan 0.000 0.445 253 W N 0.548 121.843 121.300 -0.008 0.000 2.381 253 W HA -0.086 4.574 4.660 -0.000 0.000 0.301 253 W C 1.771 178.283 176.519 -0.012 0.000 1.205 253 W CA 1.673 59.015 57.345 -0.006 0.000 1.285 253 W CB -0.385 29.075 29.460 0.000 0.000 1.133 253 W HN 0.240 nan 8.180 nan 0.000 0.521 254 L N 0.622 121.797 121.223 -0.081 0.000 2.083 254 L HA -0.204 4.136 4.340 0.000 0.000 0.209 254 L C 2.649 179.375 176.870 -0.240 0.000 1.083 254 L CA 1.424 56.105 54.840 -0.265 0.000 0.752 254 L CB -1.335 40.675 42.059 -0.082 0.000 0.899 254 L HN 0.100 nan 8.230 nan 0.000 0.433 255 A N -0.187 122.548 122.820 -0.142 0.000 2.015 255 A HA 0.067 4.387 4.320 0.000 0.000 0.219 255 A C 1.413 178.919 177.584 -0.130 0.000 1.163 255 A CA 1.296 53.266 52.037 -0.113 0.000 0.646 255 A CB -0.768 18.191 19.000 -0.068 0.000 0.806 255 A HN 0.401 nan 8.150 nan 0.000 0.448 256 G N -1.845 106.855 108.800 -0.167 0.000 2.583 256 G HA2 0.410 4.370 3.960 0.000 0.000 0.312 256 G HA3 0.410 4.370 3.960 0.000 0.000 0.312 256 G C -0.291 174.478 174.900 -0.218 0.000 1.275 256 G CA -0.019 44.992 45.100 -0.150 0.000 1.022 256 G HN 0.051 nan 8.290 nan 0.000 0.501 257 D N -0.172 120.142 120.400 -0.142 0.000 2.348 257 D HA -0.034 4.606 4.640 0.000 0.000 0.216 257 D C 2.408 178.619 176.300 -0.149 0.000 0.970 257 D CA 0.985 54.907 54.000 -0.130 0.000 0.889 257 D CB -0.193 40.567 40.800 -0.065 0.000 0.912 257 D HN 0.439 nan 8.370 nan 0.000 0.524 258 G N 0.768 109.469 108.800 -0.165 0.000 2.470 258 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 258 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 258 G C 1.315 176.065 174.900 -0.250 0.000 1.121 258 G CA 1.035 46.110 45.100 -0.042 0.000 0.766 258 G HN 0.391 nan 8.290 nan 0.000 0.553 259 S N -0.340 114.909 115.700 -0.751 0.000 2.574 259 S HA 0.372 4.842 4.470 0.000 0.000 0.242 259 S C 1.920 176.275 174.600 -0.408 0.000 0.982 259 S CA 0.514 58.149 58.200 -0.942 0.000 0.977 259 S CB 0.710 62.897 63.200 -1.688 0.000 0.814 259 S HN 0.270 nan 8.310 nan 0.000 0.464 260 G N 2.437 111.097 108.800 -0.233 0.000 2.501 260 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 260 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 260 G C 1.387 176.237 174.900 -0.084 0.000 1.114 260 G CA 1.300 46.319 45.100 -0.134 0.000 0.757 260 G HN 0.725 nan 8.290 nan 0.000 0.559 261 T N -1.750 112.768 114.554 -0.061 0.000 3.113 261 T HA 0.348 4.698 4.350 0.000 0.000 0.256 261 T C 0.548 175.237 174.700 -0.017 0.000 1.131 261 T CA -0.137 61.952 62.100 -0.018 0.000 1.074 261 T CB 0.064 68.947 68.868 0.025 0.000 0.944 261 T HN -0.068 nan 8.240 nan 0.000 0.516 262 L N 1.705 122.895 121.223 -0.056 0.000 2.272 262 L HA 0.680 5.020 4.340 0.000 0.000 0.289 262 L C 0.074 176.915 176.870 -0.048 0.000 1.032 262 L CA 0.053 54.871 54.840 -0.035 0.000 0.810 262 L CB 1.665 43.703 42.059 -0.035 0.000 1.205 262 L HN 0.123 nan 8.230 nan 0.000 0.422 263 T N 1.405 115.948 114.554 -0.019 0.000 2.956 263 T HA 0.553 4.903 4.350 0.000 0.000 0.312 263 T C 0.489 175.190 174.700 0.003 0.000 1.151 263 T CA 0.041 62.132 62.100 -0.014 0.000 1.024 263 T CB 1.323 70.181 68.868 -0.016 0.000 1.140 263 T HN 0.904 nan 8.240 nan 0.000 0.473 264 G N 2.528 111.333 108.800 0.009 0.000 2.153 264 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 264 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 264 G C 0.219 175.134 174.900 0.025 0.000 0.994 264 G CA 0.759 45.869 45.100 0.017 0.000 0.698 264 G HN 1.430 nan 8.290 nan 0.000 0.521 265 T N -2.363 112.211 114.554 0.034 0.000 2.909 265 T HA 0.667 5.017 4.350 0.000 0.000 0.286 265 T C -0.218 174.531 174.700 0.080 0.000 1.002 265 T CA -0.462 61.667 62.100 0.048 0.000 1.074 265 T CB 2.196 71.101 68.868 0.063 0.000 0.984 265 T HN 0.109 nan 8.240 nan 0.000 0.495 266 Q N 2.161 122.000 119.800 0.065 0.000 2.400 266 Q HA 0.468 4.808 4.340 0.000 0.000 0.255 266 Q C -0.714 175.344 176.000 0.098 0.000 1.008 266 Q CA -0.468 55.394 55.803 0.098 0.000 0.841 266 Q CB 0.895 29.543 28.738 -0.151 0.000 1.220 266 Q HN 0.610 nan 8.270 nan 0.000 0.474 267 I N 5.158 125.874 120.570 0.244 0.000 2.307 267 I HA 0.337 4.507 4.170 0.000 0.000 0.289 267 I C -2.296 173.946 176.117 0.209 0.000 1.021 267 I CA -2.864 58.543 61.300 0.177 0.000 1.224 267 I CB 0.944 39.046 38.000 0.169 0.000 1.376 267 I HN 0.300 nan 8.210 nan 0.000 0.470 268 P HA 0.160 nan 4.420 nan 0.000 0.276 268 P C -0.217 177.152 177.300 0.114 0.000 1.243 268 P CA -0.136 63.032 63.100 0.113 0.000 0.768 268 P CB 0.889 32.603 31.700 0.024 0.000 0.856 269 V N 4.050 124.052 119.914 0.148 0.000 2.225 269 V HA 0.203 4.323 4.120 0.000 0.000 0.264 269 V C 0.275 176.471 176.094 0.169 0.000 1.067 269 V CA 0.003 62.384 62.300 0.136 0.000 0.903 269 V CB 0.383 32.289 31.823 0.138 0.000 1.136 269 V HN 0.664 nan 8.190 nan 0.000 0.456 270 D N 1.100 121.589 120.400 0.148 0.000 2.530 270 D HA 0.030 4.670 4.640 0.000 0.000 0.253 270 D C 0.596 176.998 176.300 0.169 0.000 1.338 270 D CA -0.449 53.675 54.000 0.207 0.000 0.806 270 D CB 0.004 40.879 40.800 0.126 0.000 1.160 270 D HN 0.281 nan 8.370 nan 0.000 0.514 271 K N 0.618 121.081 120.400 0.105 0.000 2.975 271 K HA -0.169 4.151 4.320 0.000 0.000 0.257 271 K C 0.998 177.618 176.600 0.034 0.000 1.005 271 K CA 0.790 57.118 56.287 0.068 0.000 0.738 271 K CB -1.681 30.869 32.500 0.084 0.000 1.236 271 K HN 0.589 nan 8.250 nan 0.000 0.483 272 G N -2.047 106.752 108.800 -0.002 0.000 2.195 272 G HA2 -0.322 3.638 3.960 0.000 0.000 0.224 272 G HA3 -0.322 3.638 3.960 0.000 0.000 0.224 272 G C 0.927 175.751 174.900 -0.126 0.000 0.990 272 G CA 0.503 45.554 45.100 -0.082 0.000 0.639 272 G HN 0.606 nan 8.290 nan 0.000 0.514 273 A N 0.386 123.177 122.820 -0.049 0.000 1.908 273 A HA 0.192 4.512 4.320 0.000 0.000 0.218 273 A C 2.340 179.841 177.584 -0.139 0.000 1.181 273 A CA 1.884 53.880 52.037 -0.069 0.000 0.627 273 A CB -0.403 18.452 19.000 -0.241 0.000 0.818 273 A HN 0.930 nan 8.150 nan 0.000 0.445 274 L N -0.757 120.364 121.223 -0.170 0.000 2.450 274 L HA -0.148 4.193 4.340 0.000 0.000 0.224 274 L C 2.067 178.872 176.870 -0.108 0.000 1.149 274 L CA 0.723 55.480 54.840 -0.138 0.000 0.816 274 L CB -0.260 41.726 42.059 -0.121 0.000 0.932 274 L HN 0.245 nan 8.230 nan 0.000 0.449 275 K N -0.676 119.629 120.400 -0.158 0.000 2.217 275 K HA -0.040 4.280 4.320 0.000 0.000 0.202 275 K C 0.598 177.111 176.600 -0.145 0.000 1.051 275 K CA 0.667 56.846 56.287 -0.181 0.000 0.952 275 K CB -0.230 32.115 32.500 -0.258 0.000 0.736 275 K HN 0.115 nan 8.250 nan 0.000 0.453 276 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 276 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 276 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 276 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758