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 1lpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATAYTLNLAN PSASQYSSFL DQIRNNVRDT SLIYGGTDVE VIGAPSTTDK DATA SEQUENCE FLRLNFQGPR GTVSLGLRRE NLYVVAYLAM DNANVNRAYY FKNQITSAEL DATA SEQUENCE TALFPEVVVA NQKQLEYGED YQAIEKNAKI TTGDQSRKEL GLGINLLITM DATA SEQUENCE IDGVNKKVRV VKDEARFLLI AIQMTAEAAR FRYIQNLVTK NFPNKFDSEN DATA SEQUENCE KVIQFQVSWS KISTAIFGDC KNGVFNKDYD FGFGKVRQAK DLQMGLLKYL DATA SEQUENCE GRPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.530 177.584 -0.090 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 T N 2.015 116.499 114.554 -0.118 0.000 2.888 2 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 2 T C 0.008 174.526 174.700 -0.304 0.000 1.001 2 T CA 0.875 62.841 62.100 -0.224 0.000 1.147 2 T CB 0.963 69.682 68.868 -0.248 0.000 0.931 2 T HN 1.347 nan 8.240 nan 0.000 0.541 3 A N 3.599 126.192 122.820 -0.378 0.000 2.371 3 A HA 0.743 5.063 4.320 -0.000 0.000 0.311 3 A C -1.472 175.866 177.584 -0.410 0.000 1.068 3 A CA -0.786 51.076 52.037 -0.293 0.000 0.744 3 A CB 1.064 20.013 19.000 -0.086 0.000 1.239 3 A HN 0.840 nan 8.150 nan 0.000 0.435 4 Y N 0.403 120.765 120.300 0.105 0.000 2.429 4 Y HA 0.598 5.148 4.550 -0.000 0.000 0.342 4 Y C 0.522 176.603 175.900 0.301 0.000 1.004 4 Y CA -0.475 57.733 58.100 0.180 0.000 1.075 4 Y CB 2.854 41.385 38.460 0.119 0.000 1.214 4 Y HN 0.578 nan 8.280 nan 0.000 0.455 5 T N 4.141 118.951 114.554 0.427 0.000 2.807 5 T HA 0.392 4.742 4.350 -0.000 0.000 0.279 5 T C -1.424 173.339 174.700 0.105 0.000 0.993 5 T CA -0.579 61.665 62.100 0.241 0.000 0.970 5 T CB 1.171 70.125 68.868 0.144 0.000 0.950 5 T HN 0.328 nan 8.240 nan 0.000 0.441 6 L N 4.088 125.226 121.223 -0.142 0.000 2.280 6 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 6 L C -0.144 176.708 176.870 -0.030 0.000 1.023 6 L CA -0.581 54.068 54.840 -0.317 0.000 0.819 6 L CB 0.826 42.493 42.059 -0.653 0.000 1.212 6 L HN 0.449 nan 8.230 nan 0.000 0.420 7 N N 5.068 123.775 118.700 0.012 0.000 2.402 7 N HA 0.147 4.887 4.740 -0.000 0.000 0.252 7 N C 0.357 175.898 175.510 0.052 0.000 1.118 7 N CA 0.122 53.200 53.050 0.047 0.000 0.945 7 N CB 0.520 39.039 38.487 0.053 0.000 1.147 7 N HN 0.780 nan 8.380 nan 0.000 0.495 8 L N 2.240 123.492 121.223 0.048 0.000 2.592 8 L HA 0.195 4.535 4.340 -0.000 0.000 0.227 8 L C 1.872 178.753 176.870 0.019 0.000 1.127 8 L CA 0.028 54.883 54.840 0.025 0.000 0.884 8 L CB 0.017 42.075 42.059 -0.001 0.000 1.065 8 L HN 0.509 nan 8.230 nan 0.000 0.457 9 A N -0.182 122.656 122.820 0.030 0.000 1.930 9 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 9 A C 0.976 178.577 177.584 0.029 0.000 1.176 9 A CA 0.916 52.967 52.037 0.023 0.000 0.632 9 A CB 0.026 19.041 19.000 0.026 0.000 0.819 9 A HN 0.350 nan 8.150 nan 0.000 0.445 10 N N 0.608 119.334 118.700 0.044 0.000 2.762 10 N HA 0.303 5.043 4.740 -0.000 0.000 0.252 10 N C -3.202 172.360 175.510 0.087 0.000 1.269 10 N CA -0.950 52.133 53.050 0.055 0.000 0.799 10 N CB 1.219 39.734 38.487 0.045 0.000 1.173 10 N HN 0.091 nan 8.380 nan 0.000 0.516 11 P HA 0.094 nan 4.420 nan 0.000 0.271 11 P C -0.430 177.056 177.300 0.309 0.000 1.220 11 P CA 0.122 63.369 63.100 0.245 0.000 0.768 11 P CB 0.925 32.751 31.700 0.210 0.000 0.848 12 S N 1.968 117.785 115.700 0.195 0.000 2.547 12 S HA 0.579 5.049 4.470 -0.000 0.000 0.281 12 S C 1.044 175.290 174.600 -0.591 0.000 1.118 12 S CA -0.233 57.892 58.200 -0.124 0.000 0.947 12 S CB 1.120 64.288 63.200 -0.053 0.000 1.053 12 S HN 0.324 nan 8.310 nan 0.000 0.482 13 A N 3.440 125.541 122.820 -1.199 0.000 1.940 13 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 13 A C 2.348 179.719 177.584 -0.356 0.000 1.176 13 A CA 2.399 53.726 52.037 -1.183 0.000 0.631 13 A CB -1.325 17.171 19.000 -0.840 0.000 0.814 13 A HN 1.441 nan 8.150 nan 0.000 0.446 14 S N -0.583 114.977 115.700 -0.233 0.000 2.383 14 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 14 S C 1.963 176.548 174.600 -0.025 0.000 1.026 14 S CA 1.389 59.532 58.200 -0.093 0.000 0.981 14 S CB -0.552 62.605 63.200 -0.073 0.000 0.818 14 S HN 0.674 nan 8.310 nan 0.000 0.472 15 Q N -0.531 119.263 119.800 -0.010 0.000 2.124 15 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 15 Q C 1.997 178.092 176.000 0.159 0.000 0.977 15 Q CA 1.678 57.522 55.803 0.068 0.000 0.850 15 Q CB -0.377 28.405 28.738 0.072 0.000 0.901 15 Q HN 0.776 nan 8.270 nan 0.000 0.429 16 Y N 1.014 121.341 120.300 0.044 0.000 2.145 16 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 16 Y C 2.341 178.350 175.900 0.182 0.000 1.145 16 Y CA 1.613 59.807 58.100 0.157 0.000 1.148 16 Y CB -0.275 38.317 38.460 0.220 0.000 0.981 16 Y HN -0.039 nan 8.280 nan 0.000 0.507 17 S N -0.239 115.478 115.700 0.027 0.000 2.368 17 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 17 S C 2.244 176.794 174.600 -0.084 0.000 1.030 17 S CA 1.599 59.748 58.200 -0.085 0.000 0.999 17 S CB -0.776 62.407 63.200 -0.028 0.000 0.844 17 S HN 0.722 nan 8.310 nan 0.000 0.459 18 S N 1.376 117.065 115.700 -0.018 0.000 2.402 18 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 18 S C 1.666 176.250 174.600 -0.027 0.000 1.021 18 S CA 0.851 59.036 58.200 -0.024 0.000 0.974 18 S CB -0.760 62.446 63.200 0.009 0.000 0.800 18 S HN 0.474 nan 8.310 nan 0.000 0.484 19 F N 2.634 122.505 119.950 -0.131 0.000 2.102 19 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 19 F C 1.895 177.558 175.800 -0.228 0.000 1.105 19 F CA 1.201 59.119 58.000 -0.138 0.000 1.239 19 F CB -0.429 38.557 39.000 -0.024 0.000 0.991 19 F HN 0.144 nan 8.300 nan 0.000 0.474 20 L N -0.131 120.918 121.223 -0.290 0.000 2.093 20 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 20 L C 2.139 178.801 176.870 -0.347 0.000 1.085 20 L CA 1.344 55.944 54.840 -0.398 0.000 0.755 20 L CB -0.859 40.991 42.059 -0.350 0.000 0.904 20 L HN 0.082 nan 8.230 nan 0.000 0.435 21 D N -0.190 120.050 120.400 -0.266 0.000 2.144 21 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 21 D C 2.300 178.423 176.300 -0.295 0.000 0.984 21 D CA 1.019 54.884 54.000 -0.225 0.000 0.834 21 D CB -0.042 40.665 40.800 -0.154 0.000 0.955 21 D HN 0.407 nan 8.370 nan 0.000 0.465 22 Q N -0.040 119.506 119.800 -0.424 0.000 2.124 22 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 22 Q C 2.420 177.982 176.000 -0.729 0.000 0.977 22 Q CA 0.696 56.101 55.803 -0.663 0.000 0.850 22 Q CB 0.095 28.208 28.738 -1.041 0.000 0.901 22 Q HN 0.365 nan 8.270 nan 0.000 0.429 23 I N 0.224 120.407 120.570 -0.644 0.000 2.202 23 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 23 I C 2.366 178.340 176.117 -0.239 0.000 1.091 23 I CA 1.151 62.207 61.300 -0.407 0.000 1.368 23 I CB -0.230 37.526 38.000 -0.406 0.000 1.058 23 I HN 0.135 nan 8.210 nan 0.000 0.410 24 R N 0.752 121.112 120.500 -0.235 0.000 2.083 24 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 24 R C 2.078 178.303 176.300 -0.125 0.000 1.137 24 R CA 1.627 57.633 56.100 -0.157 0.000 0.951 24 R CB -0.482 29.728 30.300 -0.150 0.000 0.851 24 R HN 0.395 nan 8.270 nan 0.000 0.434 25 N N 0.586 119.200 118.700 -0.143 0.000 2.309 25 N HA -0.145 4.594 4.740 -0.000 0.000 0.182 25 N C 1.372 176.842 175.510 -0.067 0.000 1.018 25 N CA 1.100 54.090 53.050 -0.101 0.000 0.876 25 N CB -0.346 38.077 38.487 -0.107 0.000 0.972 25 N HN 0.305 nan 8.380 nan 0.000 0.434 26 N N 0.487 119.148 118.700 -0.064 0.000 2.142 26 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 26 N C 1.556 177.060 175.510 -0.009 0.000 1.023 26 N CA 1.365 54.425 53.050 0.017 0.000 0.852 26 N CB 0.174 38.739 38.487 0.130 0.000 0.998 26 N HN 0.078 nan 8.380 nan 0.000 0.424 27 V N -0.876 119.019 119.914 -0.033 0.000 3.354 27 V HA 0.167 4.287 4.120 -0.000 0.000 0.258 27 V C 0.844 176.906 176.094 -0.054 0.000 1.159 27 V CA 0.022 62.298 62.300 -0.041 0.000 1.125 27 V CB -0.915 30.890 31.823 -0.029 0.000 0.774 27 V HN 0.298 nan 8.190 nan 0.000 0.464 28 R N 1.289 121.755 120.500 -0.057 0.000 2.679 28 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 28 R C -0.657 175.606 176.300 -0.062 0.000 1.076 28 R CA -0.039 56.023 56.100 -0.063 0.000 1.160 28 R CB 0.505 30.765 30.300 -0.066 0.000 1.054 28 R HN 0.296 nan 8.270 nan 0.000 0.507 29 D N 1.744 122.106 120.400 -0.064 0.000 2.453 29 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 29 D C 0.663 176.938 176.300 -0.041 0.000 1.088 29 D CA -0.604 53.366 54.000 -0.050 0.000 0.854 29 D CB 1.668 42.441 40.800 -0.044 0.000 1.076 29 D HN 0.693 nan 8.370 nan 0.000 0.533 30 T N -0.045 114.489 114.554 -0.033 0.000 3.025 30 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 30 T C 1.582 176.275 174.700 -0.012 0.000 1.126 30 T CA 1.230 63.314 62.100 -0.027 0.000 1.105 30 T CB -0.207 68.648 68.868 -0.022 0.000 0.884 30 T HN 0.264 nan 8.240 nan 0.000 0.522 31 S N 0.533 116.232 115.700 -0.001 0.000 2.527 31 S HA 0.268 4.738 4.470 -0.000 0.000 0.222 31 S C 0.614 175.237 174.600 0.039 0.000 0.985 31 S CA -0.514 57.697 58.200 0.019 0.000 0.921 31 S CB -0.601 62.613 63.200 0.024 0.000 0.772 31 S HN 0.532 nan 8.310 nan 0.000 0.529 32 L N 2.188 123.426 121.223 0.025 0.000 2.281 32 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 32 L C -0.606 176.271 176.870 0.013 0.000 1.074 32 L CA -0.330 54.535 54.840 0.042 0.000 0.817 32 L CB 1.034 43.078 42.059 -0.024 0.000 1.168 32 L HN 0.247 nan 8.230 nan 0.000 0.434 33 I N 3.935 124.579 120.570 0.124 0.000 2.439 33 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 33 I C -0.750 175.564 176.117 0.329 0.000 1.023 33 I CA -0.393 60.986 61.300 0.132 0.000 1.100 33 I CB 1.249 39.301 38.000 0.087 0.000 1.238 33 I HN 0.461 nan 8.210 nan 0.000 0.445 34 Y N 3.607 123.951 120.300 0.073 0.000 2.320 34 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 34 Y C 1.488 177.411 175.900 0.039 0.000 1.055 34 Y CA -0.693 57.469 58.100 0.103 0.000 1.143 34 Y CB 2.003 40.553 38.460 0.150 0.000 1.193 34 Y HN 0.842 nan 8.280 nan 0.000 0.477 35 G N 2.406 111.278 108.800 0.121 0.000 2.296 35 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.282 35 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.282 35 G C 0.949 175.852 174.900 0.004 0.000 1.014 35 G CA 0.679 45.792 45.100 0.021 0.000 0.812 35 G HN 1.553 nan 8.290 nan 0.000 0.508 36 G N -1.739 107.079 108.800 0.031 0.000 2.179 36 G HA2 0.075 4.035 3.960 -0.000 0.000 0.257 36 G HA3 0.075 4.035 3.960 -0.000 0.000 0.257 36 G C 0.703 175.608 174.900 0.009 0.000 1.010 36 G CA 1.589 46.697 45.100 0.014 0.000 0.736 36 G HN 2.501 nan 8.290 nan 0.000 0.513 37 T N -2.843 111.726 114.554 0.026 0.000 2.944 37 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 37 T C 0.890 175.601 174.700 0.019 0.000 1.010 37 T CA 0.270 62.378 62.100 0.014 0.000 1.025 37 T CB 1.869 70.747 68.868 0.016 0.000 1.079 37 T HN 0.226 nan 8.240 nan 0.000 0.516 38 D N 0.013 120.418 120.400 0.009 0.000 2.339 38 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 38 D C 0.776 177.071 176.300 -0.007 0.000 1.050 38 D CA -0.383 53.618 54.000 0.002 0.000 0.856 38 D CB -0.514 40.286 40.800 -0.000 0.000 0.922 38 D HN 0.384 nan 8.370 nan 0.000 0.518 39 V N 2.305 122.218 119.914 -0.002 0.000 2.655 39 V HA 0.032 4.152 4.120 -0.000 0.000 0.300 39 V C 0.458 176.525 176.094 -0.046 0.000 1.044 39 V CA -0.563 61.729 62.300 -0.013 0.000 1.095 39 V CB 0.626 32.456 31.823 0.010 0.000 0.952 39 V HN 0.192 nan 8.190 nan 0.000 0.485 40 E N 6.093 126.259 120.200 -0.056 0.000 2.392 40 E HA 0.247 4.597 4.350 -0.000 0.000 0.264 40 E C -0.714 175.818 176.600 -0.112 0.000 1.024 40 E CA -0.293 56.059 56.400 -0.079 0.000 0.903 40 E CB 1.123 30.780 29.700 -0.070 0.000 0.963 40 E HN 0.387 nan 8.360 nan 0.000 0.432 41 V N 3.603 123.418 119.914 -0.164 0.000 2.604 41 V HA 0.286 4.406 4.120 -0.000 0.000 0.305 41 V C 0.543 176.564 176.094 -0.122 0.000 1.043 41 V CA -0.907 61.247 62.300 -0.243 0.000 0.888 41 V CB 1.522 33.001 31.823 -0.574 0.000 0.995 41 V HN 0.595 nan 8.190 nan 0.000 0.429 42 I N 3.635 124.179 120.570 -0.044 0.000 2.618 42 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 42 I C 1.353 177.454 176.117 -0.027 0.000 1.146 42 I CA 0.623 61.922 61.300 -0.002 0.000 1.425 42 I CB 0.541 38.591 38.000 0.083 0.000 1.383 42 I HN 0.796 nan 8.210 nan 0.000 0.562 43 G N 4.237 112.963 108.800 -0.123 0.000 2.616 43 G HA2 0.481 4.441 3.960 -0.000 0.000 0.268 43 G HA3 0.481 4.441 3.960 -0.000 0.000 0.268 43 G C -0.011 174.501 174.900 -0.647 0.000 1.213 43 G CA -0.445 44.498 45.100 -0.261 0.000 0.926 43 G HN 0.850 nan 8.290 nan 0.000 0.523 44 A N 0.241 122.505 122.820 -0.927 0.000 2.466 44 A HA 0.489 4.809 4.320 -0.000 0.000 0.238 44 A C -1.824 175.454 177.584 -0.511 0.000 1.074 44 A CA -0.596 50.773 52.037 -1.112 0.000 0.774 44 A CB -0.445 18.171 19.000 -0.640 0.000 1.015 44 A HN 0.498 nan 8.150 nan 0.000 0.498 45 P HA 0.123 nan 4.420 nan 0.000 0.264 45 P C -0.278 176.915 177.300 -0.177 0.000 1.193 45 P CA 0.376 63.346 63.100 -0.216 0.000 0.763 45 P CB 0.665 32.277 31.700 -0.146 0.000 0.810 46 S N 1.522 117.123 115.700 -0.166 0.000 2.541 46 S HA 0.255 4.725 4.470 -0.000 0.000 0.283 46 S C 1.197 175.721 174.600 -0.126 0.000 1.196 46 S CA -0.282 57.837 58.200 -0.134 0.000 1.062 46 S CB 0.763 63.887 63.200 -0.128 0.000 1.009 46 S HN 0.482 nan 8.310 nan 0.000 0.502 47 T N 2.226 116.723 114.554 -0.094 0.000 3.057 47 T HA 0.033 4.383 4.350 -0.000 0.000 0.254 47 T C 1.587 176.245 174.700 -0.068 0.000 1.094 47 T CA 1.538 63.591 62.100 -0.078 0.000 1.088 47 T CB -0.414 68.421 68.868 -0.056 0.000 0.934 47 T HN 0.814 nan 8.240 nan 0.000 0.497 48 T N -1.903 112.610 114.554 -0.068 0.000 2.988 48 T HA 0.162 4.512 4.350 -0.000 0.000 0.240 48 T C 0.756 175.422 174.700 -0.057 0.000 1.014 48 T CA 0.256 62.325 62.100 -0.052 0.000 1.155 48 T CB -0.293 68.549 68.868 -0.043 0.000 0.872 48 T HN 0.166 nan 8.240 nan 0.000 0.440 49 D N 1.359 121.713 120.400 -0.076 0.000 2.518 49 D HA 0.357 4.997 4.640 -0.000 0.000 0.230 49 D C 0.661 176.875 176.300 -0.143 0.000 1.138 49 D CA -0.291 53.662 54.000 -0.078 0.000 0.964 49 D CB 0.807 41.568 40.800 -0.065 0.000 1.011 49 D HN 0.330 nan 8.370 nan 0.000 0.517 50 K N 1.237 121.509 120.400 -0.213 0.000 2.323 50 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 50 K C -0.010 176.127 176.600 -0.772 0.000 1.043 50 K CA 0.523 56.495 56.287 -0.525 0.000 0.997 50 K CB 0.509 32.567 32.500 -0.737 0.000 0.807 50 K HN 0.244 nan 8.250 nan 0.000 0.497 51 F N 0.179 120.091 119.950 -0.062 0.000 2.593 51 F HA 0.452 4.978 4.527 -0.000 0.000 0.320 51 F C -0.591 175.167 175.800 -0.070 0.000 1.060 51 F CA -1.470 56.491 58.000 -0.065 0.000 0.940 51 F CB 1.372 40.309 39.000 -0.106 0.000 1.268 51 F HN -0.288 nan 8.300 nan 0.000 0.475 52 L N 2.035 123.351 121.223 0.154 0.000 2.381 52 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 52 L C -0.848 176.061 176.870 0.065 0.000 0.997 52 L CA -0.614 54.267 54.840 0.068 0.000 0.818 52 L CB 1.882 43.987 42.059 0.078 0.000 1.310 52 L HN 0.682 nan 8.230 nan 0.000 0.416 53 R N 4.796 125.306 120.500 0.017 0.000 2.393 53 R HA 0.719 5.059 4.340 -0.000 0.000 0.310 53 R C -1.798 174.558 176.300 0.093 0.000 0.968 53 R CA -0.585 55.552 56.100 0.062 0.000 0.867 53 R CB 0.909 31.238 30.300 0.048 0.000 1.124 53 R HN 0.751 nan 8.270 nan 0.000 0.450 54 L N 4.207 125.501 121.223 0.119 0.000 2.333 54 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 54 L C -0.673 176.160 176.870 -0.061 0.000 1.004 54 L CA -0.810 54.092 54.840 0.105 0.000 0.820 54 L CB 2.035 44.151 42.059 0.095 0.000 1.247 54 L HN 0.724 nan 8.230 nan 0.000 0.416 55 N N 3.186 121.884 118.700 -0.004 0.000 2.408 55 N HA 0.475 5.215 4.740 -0.000 0.000 0.280 55 N C -1.288 174.180 175.510 -0.070 0.000 1.002 55 N CA -0.454 52.567 53.050 -0.048 0.000 0.907 55 N CB 1.437 39.958 38.487 0.057 0.000 1.161 55 N HN 0.383 nan 8.380 nan 0.000 0.488 56 F N 1.497 121.520 119.950 0.121 0.000 2.313 56 F HA 0.209 4.736 4.527 0.000 0.000 0.369 56 F C 0.574 176.398 175.800 0.040 0.000 1.109 56 F CA -0.834 57.206 58.000 0.067 0.000 1.132 56 F CB 0.947 40.019 39.000 0.119 0.000 1.291 56 F HN 0.311 nan 8.300 nan 0.000 0.496 57 Q N 3.400 123.314 119.800 0.190 0.000 2.349 57 Q HA 0.501 4.841 4.340 -0.000 0.000 0.254 57 Q C -0.105 175.944 176.000 0.082 0.000 0.980 57 Q CA -0.432 55.437 55.803 0.110 0.000 0.924 57 Q CB 1.297 30.083 28.738 0.080 0.000 1.209 57 Q HN 0.819 nan 8.270 nan 0.000 0.445 58 G N 3.343 112.181 108.800 0.062 0.000 2.597 58 G HA2 0.407 4.367 3.960 -0.000 0.000 0.317 58 G HA3 0.407 4.367 3.960 -0.000 0.000 0.317 58 G C -2.175 172.738 174.900 0.021 0.000 1.230 58 G CA -1.377 43.742 45.100 0.033 0.000 0.996 58 G HN 0.528 nan 8.290 nan 0.000 0.490 59 P HA 0.034 nan 4.420 nan 0.000 0.219 59 P C 1.391 178.693 177.300 0.004 0.000 1.150 59 P CA 0.831 63.935 63.100 0.007 0.000 0.814 59 P CB 0.280 31.980 31.700 0.001 0.000 0.787 60 R N -1.087 119.413 120.500 -0.000 0.000 2.468 60 R HA 0.480 4.820 4.340 -0.000 0.000 0.280 60 R C 0.475 176.773 176.300 -0.003 0.000 0.963 60 R CA 0.073 56.170 56.100 -0.004 0.000 1.083 60 R CB 0.589 30.883 30.300 -0.010 0.000 1.200 60 R HN 0.161 nan 8.270 nan 0.000 0.541 61 G N -0.547 108.257 108.800 0.005 0.000 2.361 61 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.305 61 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.305 61 G C -1.192 173.723 174.900 0.025 0.000 1.367 61 G CA -0.878 44.227 45.100 0.007 0.000 0.951 61 G HN -0.076 nan 8.290 nan 0.000 0.615 62 T N 0.069 114.639 114.554 0.027 0.000 2.824 62 T HA 0.644 4.993 4.350 -0.000 0.000 0.282 62 T C -0.356 174.375 174.700 0.052 0.000 0.993 62 T CA -0.448 61.685 62.100 0.056 0.000 0.967 62 T CB 1.827 70.724 68.868 0.048 0.000 0.960 62 T HN 0.744 nan 8.240 nan 0.000 0.441 63 V N 2.914 122.900 119.914 0.120 0.000 2.513 63 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 63 V C -0.072 176.126 176.094 0.173 0.000 1.035 63 V CA -0.564 61.817 62.300 0.136 0.000 0.889 63 V CB 2.086 33.992 31.823 0.138 0.000 0.988 63 V HN 0.980 nan 8.190 nan 0.000 0.440 64 S N 4.495 120.249 115.700 0.090 0.000 2.600 64 S HA 0.793 5.263 4.470 -0.000 0.000 0.300 64 S C -0.805 173.919 174.600 0.207 0.000 1.087 64 S CA -0.626 57.605 58.200 0.052 0.000 0.965 64 S CB 1.767 64.969 63.200 0.003 0.000 1.089 64 S HN 0.487 nan 8.310 nan 0.000 0.496 65 L N 1.120 122.471 121.223 0.213 0.000 2.341 65 L HA 0.780 5.120 4.340 -0.000 0.000 0.267 65 L C 0.268 177.379 176.870 0.400 0.000 1.009 65 L CA -0.812 54.236 54.840 0.348 0.000 0.819 65 L CB 2.054 44.240 42.059 0.212 0.000 1.323 65 L HN 0.812 nan 8.230 nan 0.000 0.425 66 G N 2.310 111.350 108.800 0.400 0.000 2.487 66 G HA2 0.659 4.619 3.960 -0.000 0.000 0.314 66 G HA3 0.659 4.619 3.960 -0.000 0.000 0.314 66 G C -1.378 173.664 174.900 0.237 0.000 1.267 66 G CA -0.247 44.974 45.100 0.200 0.000 0.937 66 G HN 0.200 nan 8.290 nan 0.000 0.481 67 L N 1.180 122.543 121.223 0.233 0.000 2.346 67 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 67 L C 0.531 177.577 176.870 0.294 0.000 1.007 67 L CA -0.899 54.091 54.840 0.249 0.000 0.818 67 L CB 2.214 44.369 42.059 0.160 0.000 1.284 67 L HN 0.579 nan 8.230 nan 0.000 0.424 68 R N 1.671 122.327 120.500 0.259 0.000 2.267 68 R HA 0.237 4.577 4.340 -0.000 0.000 0.319 68 R C 0.815 177.114 176.300 -0.001 0.000 1.067 68 R CA -0.102 56.036 56.100 0.064 0.000 0.936 68 R CB 0.516 30.863 30.300 0.079 0.000 1.006 68 R HN 0.562 nan 8.270 nan 0.000 0.452 69 R N 2.315 122.752 120.500 -0.106 0.000 2.189 69 R HA -0.157 4.183 4.340 -0.000 0.000 0.223 69 R C 1.564 177.829 176.300 -0.058 0.000 1.092 69 R CA 1.808 57.867 56.100 -0.068 0.000 0.989 69 R CB 0.040 30.280 30.300 -0.100 0.000 0.876 69 R HN 0.761 nan 8.270 nan 0.000 0.457 70 E N 0.990 121.135 120.200 -0.091 0.000 2.274 70 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 70 E C 0.578 177.201 176.600 0.037 0.000 0.996 70 E CA 1.452 57.812 56.400 -0.068 0.000 0.840 70 E CB 0.081 29.714 29.700 -0.111 0.000 0.772 70 E HN 0.379 nan 8.360 nan 0.000 0.491 71 N N -0.048 118.713 118.700 0.100 0.000 2.039 71 N HA 0.071 4.811 4.740 -0.000 0.000 0.228 71 N C 0.218 175.950 175.510 0.369 0.000 1.369 71 N CA -0.033 53.189 53.050 0.286 0.000 0.806 71 N CB 0.113 38.688 38.487 0.148 0.000 1.190 71 N HN 0.160 nan 8.380 nan 0.000 0.506 72 L N -0.041 121.307 121.223 0.208 0.000 4.040 72 L HA -0.261 4.079 4.340 -0.000 0.000 0.410 72 L C -0.962 176.015 176.870 0.178 0.000 1.187 72 L CA 0.557 55.471 54.840 0.123 0.000 0.956 72 L CB -1.686 40.352 42.059 -0.035 0.000 2.022 72 L HN 0.200 nan 8.230 nan 0.000 0.897 73 Y N -0.322 119.995 120.300 0.029 0.000 2.335 73 Y HA 0.308 4.858 4.550 -0.000 0.000 0.331 73 Y C 0.791 176.750 175.900 0.099 0.000 1.094 73 Y CA -0.436 57.684 58.100 0.034 0.000 1.253 73 Y CB 1.019 39.504 38.460 0.041 0.000 1.203 73 Y HN -0.191 nan 8.280 nan 0.000 0.508 74 V N 5.764 125.771 119.914 0.156 0.000 2.470 74 V HA 0.037 4.157 4.120 -0.000 0.000 0.276 74 V C 0.770 177.100 176.094 0.393 0.000 1.040 74 V CA 0.177 62.624 62.300 0.244 0.000 1.008 74 V CB 0.576 32.516 31.823 0.194 0.000 0.990 74 V HN 0.795 nan 8.190 nan 0.000 0.477 75 V N 2.058 122.234 119.914 0.437 0.000 3.605 75 V HA 0.835 4.955 4.120 -0.000 0.000 0.284 75 V C 0.470 176.835 176.094 0.451 0.000 1.386 75 V CA 0.677 63.299 62.300 0.536 0.000 1.053 75 V CB 0.045 32.117 31.823 0.415 0.000 0.857 75 V HN 1.007 nan 8.190 nan 0.000 0.436 76 A N 0.180 123.229 122.820 0.382 0.000 2.544 76 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 76 A C -1.558 176.342 177.584 0.526 0.000 1.055 76 A CA -0.189 52.062 52.037 0.356 0.000 0.651 76 A CB 1.022 20.214 19.000 0.321 0.000 1.296 76 A HN 1.475 nan 8.150 nan 0.000 0.431 77 Y N -0.937 119.559 120.300 0.327 0.000 2.571 77 Y HA 0.806 5.356 4.550 -0.000 0.000 0.341 77 Y C -1.678 174.240 175.900 0.030 0.000 1.076 77 Y CA -1.525 56.734 58.100 0.265 0.000 1.029 77 Y CB 1.331 40.020 38.460 0.382 0.000 1.308 77 Y HN 1.097 nan 8.280 nan 0.000 0.461 78 L N 3.489 124.535 121.223 -0.296 0.000 2.341 78 L HA 1.010 5.350 4.340 -0.000 0.000 0.278 78 L C -1.171 175.597 176.870 -0.170 0.000 1.005 78 L CA -0.685 53.821 54.840 -0.556 0.000 0.818 78 L CB 1.299 42.688 42.059 -1.117 0.000 1.259 78 L HN 1.120 nan 8.230 nan 0.000 0.418 79 A N 5.411 128.155 122.820 -0.127 0.000 2.566 79 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 79 A C -1.044 176.531 177.584 -0.014 0.000 1.059 79 A CA -0.610 51.422 52.037 -0.008 0.000 0.691 79 A CB 1.190 20.258 19.000 0.112 0.000 1.282 79 A HN 0.749 nan 8.150 nan 0.000 0.401 80 M N 2.306 121.893 119.600 -0.023 0.000 2.233 80 M HA 0.249 4.729 4.480 -0.000 0.000 0.350 80 M C 0.206 176.508 176.300 0.003 0.000 1.176 80 M CA -0.212 55.075 55.300 -0.021 0.000 1.150 80 M CB 0.667 33.251 32.600 -0.026 0.000 1.530 80 M HN 0.951 nan 8.290 nan 0.000 0.459 81 D N 2.476 122.881 120.400 0.008 0.000 2.511 81 D HA 0.044 4.684 4.640 -0.000 0.000 0.276 81 D C 0.672 176.974 176.300 0.004 0.000 1.220 81 D CA -0.422 53.590 54.000 0.020 0.000 1.077 81 D CB -0.023 40.798 40.800 0.034 0.000 1.126 81 D HN 0.671 nan 8.370 nan 0.000 0.583 82 N N -0.408 118.295 118.700 0.005 0.000 2.443 82 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 82 N C 0.984 176.492 175.510 -0.004 0.000 1.037 82 N CA 1.075 54.124 53.050 -0.001 0.000 0.896 82 N CB -0.319 38.168 38.487 0.000 0.000 0.959 82 N HN 0.461 nan 8.380 nan 0.000 0.442 83 A N 0.121 122.939 122.820 -0.004 0.000 2.460 83 A HA 0.218 4.538 4.320 -0.000 0.000 0.258 83 A C 0.206 177.784 177.584 -0.011 0.000 1.300 83 A CA -0.439 51.594 52.037 -0.007 0.000 0.913 83 A CB -0.275 18.721 19.000 -0.006 0.000 1.031 83 A HN 0.199 nan 8.150 nan 0.000 0.512 84 N N -1.281 117.413 118.700 -0.011 0.000 2.714 84 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 84 N C -0.498 174.999 175.510 -0.021 0.000 1.117 84 N CA 1.127 54.168 53.050 -0.015 0.000 0.719 84 N CB -1.728 36.750 38.487 -0.014 0.000 1.081 84 N HN 0.261 nan 8.380 nan 0.000 0.557 85 V N 0.749 120.649 119.914 -0.023 0.000 2.383 85 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 85 V C 0.736 176.801 176.094 -0.049 0.000 1.036 85 V CA -0.757 61.523 62.300 -0.034 0.000 0.889 85 V CB 1.318 33.122 31.823 -0.032 0.000 0.985 85 V HN 0.231 nan 8.190 nan 0.000 0.459 86 N N 4.722 123.383 118.700 -0.065 0.000 2.483 86 N HA 0.310 5.050 4.740 -0.000 0.000 0.264 86 N C -0.308 175.118 175.510 -0.140 0.000 1.197 86 N CA 0.082 53.073 53.050 -0.097 0.000 0.927 86 N CB 0.517 38.945 38.487 -0.098 0.000 1.065 86 N HN 0.566 nan 8.380 nan 0.000 0.461 87 R N 1.210 121.594 120.500 -0.194 0.000 2.686 87 R HA 0.658 4.998 4.340 -0.000 0.000 0.283 87 R C -1.307 174.669 176.300 -0.539 0.000 0.978 87 R CA -0.911 54.978 56.100 -0.351 0.000 0.897 87 R CB 1.944 32.032 30.300 -0.354 0.000 1.192 87 R HN 0.475 nan 8.270 nan 0.000 0.457 88 A N 2.788 125.245 122.820 -0.605 0.000 2.318 88 A HA 0.653 4.973 4.320 -0.000 0.000 0.324 88 A C -1.453 175.740 177.584 -0.653 0.000 1.170 88 A CA -0.509 51.228 52.037 -0.501 0.000 0.810 88 A CB 0.604 19.528 19.000 -0.127 0.000 1.198 88 A HN 0.657 nan 8.150 nan 0.000 0.484 89 Y N 1.517 121.635 120.300 -0.303 0.000 2.341 89 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 89 Y C -0.280 175.562 175.900 -0.097 0.000 0.965 89 Y CA -0.475 57.477 58.100 -0.246 0.000 1.108 89 Y CB 1.525 39.736 38.460 -0.415 0.000 1.180 89 Y HN 0.741 nan 8.280 nan 0.000 0.458 90 Y N -0.565 119.653 120.300 -0.137 0.000 2.581 90 Y HA 0.743 5.293 4.550 0.000 0.000 0.345 90 Y C -1.735 174.020 175.900 -0.242 0.000 1.036 90 Y CA -2.944 55.053 58.100 -0.171 0.000 1.042 90 Y CB 0.953 39.374 38.460 -0.066 0.000 1.289 90 Y HN 0.410 nan 8.280 nan 0.000 0.471 91 F N 2.604 122.627 119.950 0.121 0.000 2.420 91 F HA 0.350 4.877 4.527 -0.000 0.000 0.352 91 F C 1.469 177.335 175.800 0.111 0.000 1.108 91 F CA -0.598 57.413 58.000 0.018 0.000 1.162 91 F CB 1.540 40.587 39.000 0.078 0.000 1.118 91 F HN 0.629 nan 8.300 nan 0.000 0.510 92 K N 3.242 123.738 120.400 0.161 0.000 2.034 92 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 92 K C 0.993 177.731 176.600 0.229 0.000 1.051 92 K CA 2.252 58.652 56.287 0.187 0.000 0.931 92 K CB -0.458 32.092 32.500 0.083 0.000 0.715 92 K HN 0.768 nan 8.250 nan 0.000 0.446 93 N N -0.573 118.240 118.700 0.188 0.000 2.441 93 N HA -0.027 4.713 4.740 -0.000 0.000 0.225 93 N C 0.520 176.133 175.510 0.172 0.000 1.208 93 N CA -0.016 53.123 53.050 0.149 0.000 0.847 93 N CB 0.495 39.044 38.487 0.103 0.000 1.121 93 N HN 0.158 nan 8.380 nan 0.000 0.479 94 Q N -0.230 119.716 119.800 0.242 0.000 2.279 94 Q HA 0.384 4.724 4.340 -0.000 0.000 0.261 94 Q C -0.126 176.046 176.000 0.287 0.000 0.796 94 Q CA 0.151 56.116 55.803 0.270 0.000 0.971 94 Q CB 1.631 30.578 28.738 0.347 0.000 1.179 94 Q HN 0.515 nan 8.270 nan 0.000 0.505 95 I N 0.609 121.303 120.570 0.208 0.000 2.882 95 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 95 I C -1.135 174.932 176.117 -0.083 0.000 1.462 95 I CA -0.490 60.834 61.300 0.040 0.000 1.000 95 I CB 2.298 40.148 38.000 -0.249 0.000 1.340 95 I HN 0.061 nan 8.210 nan 0.000 0.462 96 T N 1.166 115.641 114.554 -0.132 0.000 2.936 96 T HA 0.281 4.631 4.350 -0.000 0.000 0.282 96 T C 0.899 175.420 174.700 -0.298 0.000 1.003 96 T CA 0.166 62.169 62.100 -0.162 0.000 1.005 96 T CB 1.723 70.553 68.868 -0.063 0.000 1.097 96 T HN 0.607 nan 8.240 nan 0.000 0.532 97 S N 0.420 115.967 115.700 -0.254 0.000 2.370 97 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 97 S C 2.347 176.830 174.600 -0.195 0.000 1.033 97 S CA 1.573 59.620 58.200 -0.254 0.000 1.011 97 S CB -1.236 61.873 63.200 -0.150 0.000 0.852 97 S HN 0.931 nan 8.310 nan 0.000 0.457 98 A N 0.925 123.664 122.820 -0.136 0.000 1.902 98 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 98 A C 1.989 179.497 177.584 -0.127 0.000 1.181 98 A CA 1.686 53.660 52.037 -0.104 0.000 0.623 98 A CB -0.680 18.281 19.000 -0.065 0.000 0.818 98 A HN 0.729 nan 8.150 nan 0.000 0.443 99 E N -0.864 119.245 120.200 -0.151 0.000 2.107 99 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 99 E C 1.883 178.276 176.600 -0.345 0.000 0.982 99 E CA 0.972 57.259 56.400 -0.187 0.000 0.809 99 E CB -0.206 29.409 29.700 -0.141 0.000 0.756 99 E HN 0.455 nan 8.360 nan 0.000 0.459 100 L N 0.957 121.948 121.223 -0.386 0.000 2.093 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 100 L C 2.203 178.914 176.870 -0.265 0.000 1.085 100 L CA 1.766 56.360 54.840 -0.410 0.000 0.755 100 L CB -0.541 41.263 42.059 -0.425 0.000 0.904 100 L HN 0.035 nan 8.230 nan 0.000 0.435 101 T N -0.535 113.903 114.554 -0.193 0.000 2.788 101 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 101 T C 1.837 176.472 174.700 -0.109 0.000 1.044 101 T CA 1.288 63.318 62.100 -0.117 0.000 1.139 101 T CB -0.322 68.488 68.868 -0.096 0.000 0.867 101 T HN 0.502 nan 8.240 nan 0.000 0.454 102 A N 0.705 123.443 122.820 -0.138 0.000 1.968 102 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 102 A C 2.170 179.658 177.584 -0.160 0.000 1.169 102 A CA 0.882 52.849 52.037 -0.115 0.000 0.638 102 A CB -0.560 18.386 19.000 -0.090 0.000 0.812 102 A HN 0.399 nan 8.150 nan 0.000 0.446 103 L N -1.734 119.309 121.223 -0.299 0.000 2.044 103 L HA 0.159 4.499 4.340 -0.000 0.000 0.205 103 L C -0.190 176.415 176.870 -0.442 0.000 1.075 103 L CA 1.617 56.161 54.840 -0.494 0.000 0.747 103 L CB -0.259 41.270 42.059 -0.883 0.000 0.903 103 L HN 0.238 nan 8.230 nan 0.000 0.435 104 F N 1.037 120.922 119.950 -0.109 0.000 2.453 104 F HA 0.430 4.957 4.527 -0.000 0.000 0.358 104 F C -1.599 174.148 175.800 -0.088 0.000 1.129 104 F CA -3.018 54.928 58.000 -0.090 0.000 1.200 104 F CB 0.083 39.021 39.000 -0.103 0.000 1.431 104 F HN 0.024 nan 8.300 nan 0.000 0.503 105 P HA -0.164 nan 4.420 nan 0.000 0.226 105 P C 0.965 178.277 177.300 0.019 0.000 1.153 105 P CA 1.186 64.300 63.100 0.024 0.000 0.777 105 P CB 0.243 31.946 31.700 0.005 0.000 0.794 106 E N 0.090 120.310 120.200 0.033 0.000 2.516 106 E HA 0.015 4.365 4.350 -0.000 0.000 0.199 106 E C 0.208 176.794 176.600 -0.023 0.000 1.069 106 E CA 0.318 56.718 56.400 -0.000 0.000 0.876 106 E CB -0.385 29.311 29.700 -0.007 0.000 0.843 106 E HN 0.097 nan 8.360 nan 0.000 0.530 107 V N 2.861 122.766 119.914 -0.015 0.000 2.398 107 V HA 0.173 4.293 4.120 -0.000 0.000 0.286 107 V C 0.413 176.480 176.094 -0.046 0.000 1.026 107 V CA -0.979 61.291 62.300 -0.049 0.000 0.868 107 V CB 1.588 33.371 31.823 -0.067 0.000 0.982 107 V HN 0.189 nan 8.190 nan 0.000 0.443 108 V N 4.086 123.967 119.914 -0.055 0.000 2.834 108 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 108 V C 1.304 177.363 176.094 -0.059 0.000 1.066 108 V CA -0.083 62.187 62.300 -0.050 0.000 1.052 108 V CB 1.203 33.000 31.823 -0.043 0.000 1.021 108 V HN 0.528 nan 8.190 nan 0.000 0.480 109 V N 2.971 122.853 119.914 -0.054 0.000 2.278 109 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 109 V C 2.941 179.006 176.094 -0.049 0.000 1.062 109 V CA 3.010 65.276 62.300 -0.055 0.000 1.038 109 V CB -1.586 30.209 31.823 -0.046 0.000 0.646 109 V HN 1.197 nan 8.190 nan 0.000 0.447 110 A N 0.132 122.927 122.820 -0.043 0.000 2.024 110 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 110 A C 1.775 179.325 177.584 -0.056 0.000 1.164 110 A CA 1.963 53.977 52.037 -0.039 0.000 0.643 110 A CB -0.571 18.409 19.000 -0.034 0.000 0.806 110 A HN 0.617 nan 8.150 nan 0.000 0.451 111 N N 0.354 119.007 118.700 -0.079 0.000 2.313 111 N HA 0.068 4.808 4.740 -0.000 0.000 0.207 111 N C -0.373 175.030 175.510 -0.178 0.000 1.141 111 N CA 0.198 53.173 53.050 -0.124 0.000 0.830 111 N CB 0.240 38.652 38.487 -0.125 0.000 1.008 111 N HN 0.634 nan 8.380 nan 0.000 0.481 112 Q N 0.582 120.315 119.800 -0.112 0.000 2.303 112 Q HA 0.291 4.631 4.340 -0.000 0.000 0.257 112 Q C -0.387 175.612 176.000 -0.001 0.000 0.941 112 Q CA -0.329 55.433 55.803 -0.069 0.000 0.931 112 Q CB 1.508 30.226 28.738 -0.033 0.000 1.215 112 Q HN -0.158 nan 8.270 nan 0.000 0.437 113 K N 2.293 122.643 120.400 -0.083 0.000 2.376 113 K HA 0.128 4.448 4.320 -0.000 0.000 0.257 113 K C -1.164 175.273 176.600 -0.271 0.000 0.939 113 K CA -0.493 55.725 56.287 -0.115 0.000 0.809 113 K CB 1.501 33.900 32.500 -0.168 0.000 1.121 113 K HN 0.460 nan 8.250 nan 0.000 0.425 114 Q N 5.327 124.857 119.800 -0.450 0.000 2.296 114 Q HA 0.187 4.527 4.340 -0.000 0.000 0.262 114 Q C -0.660 175.078 176.000 -0.437 0.000 0.981 114 Q CA -0.371 54.910 55.803 -0.870 0.000 0.905 114 Q CB 0.610 28.982 28.738 -0.610 0.000 1.186 114 Q HN 0.685 nan 8.270 nan 0.000 0.399 115 L N 4.176 125.111 121.223 -0.480 0.000 2.453 115 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 115 L C 1.066 177.778 176.870 -0.263 0.000 1.182 115 L CA -0.098 54.506 54.840 -0.394 0.000 0.858 115 L CB 0.543 42.176 42.059 -0.710 0.000 1.120 115 L HN 0.772 nan 8.230 nan 0.000 0.474 116 E N 1.498 121.615 120.200 -0.140 0.000 2.204 116 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 116 E C -0.592 176.085 176.600 0.129 0.000 0.989 116 E CA 1.045 57.466 56.400 0.035 0.000 0.824 116 E CB -0.075 29.710 29.700 0.142 0.000 0.756 116 E HN 0.530 nan 8.360 nan 0.000 0.477 117 Y N -1.589 118.792 120.300 0.134 0.000 2.631 117 Y HA 0.748 5.298 4.550 -0.000 0.000 0.328 117 Y C 0.925 176.972 175.900 0.245 0.000 1.118 117 Y CA -1.790 56.407 58.100 0.162 0.000 1.206 117 Y CB 0.109 38.658 38.460 0.148 0.000 1.337 117 Y HN -0.163 nan 8.280 nan 0.000 0.515 118 G N 0.113 109.108 108.800 0.325 0.000 2.599 118 G HA2 0.258 4.218 3.960 -0.000 0.000 0.264 118 G HA3 0.258 4.218 3.960 -0.000 0.000 0.264 118 G C 0.363 175.211 174.900 -0.087 0.000 1.200 118 G CA -0.352 44.823 45.100 0.126 0.000 0.896 118 G HN 0.854 nan 8.290 nan 0.000 0.536 119 E N 0.127 119.999 120.200 -0.546 0.000 2.478 119 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 119 E C 0.094 176.396 176.600 -0.497 0.000 1.045 119 E CA 0.064 55.783 56.400 -1.133 0.000 0.868 119 E CB -0.271 28.683 29.700 -1.244 0.000 0.885 119 E HN 0.641 nan 8.360 nan 0.000 0.505 120 D N 0.116 120.377 120.400 -0.231 0.000 2.344 120 D HA -0.046 4.594 4.640 -0.000 0.000 0.244 120 D C 0.588 176.838 176.300 -0.083 0.000 1.134 120 D CA -0.577 53.331 54.000 -0.152 0.000 0.930 120 D CB 0.674 41.464 40.800 -0.017 0.000 1.175 120 D HN -0.011 nan 8.370 nan 0.000 0.437 121 Y N 0.022 120.314 120.300 -0.014 0.000 2.165 121 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 121 Y C 2.855 178.758 175.900 0.005 0.000 1.155 121 Y CA 1.082 59.178 58.100 -0.007 0.000 1.164 121 Y CB -0.015 38.439 38.460 -0.010 0.000 0.978 121 Y HN 0.337 nan 8.280 nan 0.000 0.513 122 Q N -0.027 119.879 119.800 0.176 0.000 2.045 122 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 122 Q C 2.611 178.655 176.000 0.074 0.000 0.991 122 Q CA 1.603 57.468 55.803 0.103 0.000 0.851 122 Q CB -0.869 27.920 28.738 0.084 0.000 0.911 122 Q HN 0.563 nan 8.270 nan 0.000 0.418 123 A N 0.873 123.744 122.820 0.086 0.000 1.877 123 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 123 A C 2.210 179.811 177.584 0.028 0.000 1.186 123 A CA 1.309 53.400 52.037 0.091 0.000 0.620 123 A CB -0.705 18.396 19.000 0.168 0.000 0.822 123 A HN 0.323 nan 8.150 nan 0.000 0.443 124 I N -0.557 120.065 120.570 0.086 0.000 2.252 124 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 124 I C 2.451 178.529 176.117 -0.065 0.000 1.102 124 I CA 1.562 62.866 61.300 0.005 0.000 1.385 124 I CB -0.546 37.569 38.000 0.192 0.000 1.064 124 I HN 0.414 nan 8.210 nan 0.000 0.414 125 E N 0.892 121.100 120.200 0.013 0.000 2.118 125 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 125 E C 2.131 178.702 176.600 -0.048 0.000 0.992 125 E CA 0.906 57.300 56.400 -0.010 0.000 0.804 125 E CB 0.038 29.746 29.700 0.013 0.000 0.741 125 E HN 0.323 nan 8.360 nan 0.000 0.458 126 K N 0.748 121.116 120.400 -0.054 0.000 2.063 126 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 126 K C 1.603 178.142 176.600 -0.102 0.000 1.048 126 K CA 0.889 57.140 56.287 -0.060 0.000 0.928 126 K CB -0.333 32.142 32.500 -0.041 0.000 0.713 126 K HN 0.165 nan 8.250 nan 0.000 0.442 127 N N 0.734 119.318 118.700 -0.193 0.000 2.457 127 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 127 N C 1.514 176.928 175.510 -0.160 0.000 1.050 127 N CA 0.626 53.535 53.050 -0.235 0.000 0.906 127 N CB 0.141 38.317 38.487 -0.518 0.000 0.968 127 N HN 0.144 nan 8.380 nan 0.000 0.445 128 A N 1.289 124.034 122.820 -0.125 0.000 2.119 128 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 128 A C 0.635 178.185 177.584 -0.057 0.000 1.153 128 A CA 0.560 52.551 52.037 -0.077 0.000 0.692 128 A CB 0.008 18.974 19.000 -0.057 0.000 0.799 128 A HN 0.050 nan 8.150 nan 0.000 0.458 129 K N -0.805 119.561 120.400 -0.056 0.000 3.257 129 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 129 K C -0.561 176.017 176.600 -0.036 0.000 0.984 129 K CA 0.744 57.007 56.287 -0.041 0.000 0.739 129 K CB -2.309 30.169 32.500 -0.037 0.000 1.351 129 K HN 0.647 nan 8.250 nan 0.000 0.463 130 I N 1.085 121.633 120.570 -0.037 0.000 2.396 130 I HA -0.006 4.164 4.170 -0.000 0.000 0.289 130 I C 1.894 177.993 176.117 -0.029 0.000 1.056 130 I CA 0.201 61.480 61.300 -0.035 0.000 1.365 130 I CB 0.939 38.916 38.000 -0.039 0.000 1.407 130 I HN 0.278 nan 8.210 nan 0.000 0.509 131 T N -0.287 114.251 114.554 -0.027 0.000 3.060 131 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 131 T C 0.717 175.405 174.700 -0.020 0.000 1.079 131 T CA -0.031 62.056 62.100 -0.022 0.000 1.013 131 T CB -0.198 68.659 68.868 -0.020 0.000 0.975 131 T HN 0.659 nan 8.240 nan 0.000 0.518 132 T N -1.581 112.959 114.554 -0.023 0.000 2.952 132 T HA 0.676 5.025 4.350 -0.000 0.000 0.286 132 T C 1.105 175.792 174.700 -0.022 0.000 1.024 132 T CA -0.127 61.960 62.100 -0.021 0.000 1.029 132 T CB 1.200 70.055 68.868 -0.022 0.000 1.094 132 T HN 0.755 nan 8.240 nan 0.000 0.515 133 G N 2.509 111.298 108.800 -0.018 0.000 2.596 133 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.295 133 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.295 133 G C 0.381 175.271 174.900 -0.017 0.000 1.240 133 G CA 0.775 45.865 45.100 -0.017 0.000 0.985 133 G HN 1.227 nan 8.290 nan 0.000 0.555 134 D N 0.567 120.955 120.400 -0.019 0.000 2.349 134 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 134 D C 1.355 177.643 176.300 -0.020 0.000 1.029 134 D CA 1.088 55.078 54.000 -0.017 0.000 0.879 134 D CB -0.226 40.564 40.800 -0.017 0.000 0.906 134 D HN 0.942 nan 8.370 nan 0.000 0.528 135 Q N -0.852 118.933 119.800 -0.025 0.000 2.481 135 Q HA -0.216 4.124 4.340 -0.000 0.000 0.258 135 Q C -0.187 175.793 176.000 -0.033 0.000 0.961 135 Q CA 0.942 56.728 55.803 -0.028 0.000 1.121 135 Q CB -2.486 26.239 28.738 -0.022 0.000 1.503 135 Q HN 0.609 nan 8.270 nan 0.000 0.544 136 S N -0.514 115.161 115.700 -0.041 0.000 2.758 136 S HA 0.514 4.984 4.470 -0.000 0.000 0.292 136 S C 1.063 175.618 174.600 -0.075 0.000 1.131 136 S CA -0.346 57.822 58.200 -0.054 0.000 0.997 136 S CB 1.578 64.742 63.200 -0.060 0.000 1.111 136 S HN 0.422 nan 8.310 nan 0.000 0.552 137 R N 0.507 120.942 120.500 -0.108 0.000 2.200 137 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 137 R C 1.869 178.093 176.300 -0.127 0.000 1.127 137 R CA 1.457 57.480 56.100 -0.128 0.000 0.989 137 R CB -0.547 29.633 30.300 -0.200 0.000 0.869 137 R HN 0.692 nan 8.270 nan 0.000 0.459 138 K N 1.120 121.450 120.400 -0.118 0.000 2.152 138 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 138 K C 1.700 178.250 176.600 -0.082 0.000 1.048 138 K CA 1.747 57.977 56.287 -0.096 0.000 0.933 138 K CB 0.046 32.504 32.500 -0.070 0.000 0.721 138 K HN 0.124 nan 8.250 nan 0.000 0.447 139 E N 0.626 120.782 120.200 -0.073 0.000 2.338 139 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 139 E C 1.516 178.070 176.600 -0.076 0.000 1.007 139 E CA 0.711 57.073 56.400 -0.063 0.000 0.849 139 E CB 0.022 29.692 29.700 -0.051 0.000 0.774 139 E HN 0.351 nan 8.360 nan 0.000 0.506 140 L N -1.243 119.924 121.223 -0.094 0.000 2.341 140 L HA 0.224 4.564 4.340 -0.000 0.000 0.214 140 L C 1.324 178.107 176.870 -0.145 0.000 1.115 140 L CA 0.217 54.992 54.840 -0.107 0.000 0.820 140 L CB -0.584 41.411 42.059 -0.107 0.000 0.944 140 L HN 0.290 nan 8.230 nan 0.000 0.452 141 G N 0.319 109.018 108.800 -0.170 0.000 2.725 141 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 141 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 141 G C -0.926 173.750 174.900 -0.373 0.000 1.357 141 G CA -0.518 44.427 45.100 -0.257 0.000 0.866 141 G HN 0.057 nan 8.290 nan 0.000 0.548 142 L N -0.217 120.601 121.223 -0.675 0.000 2.389 142 L HA 0.873 5.213 4.340 -0.000 0.000 0.249 142 L C 0.664 176.975 176.870 -0.931 0.000 1.083 142 L CA -0.308 54.076 54.840 -0.759 0.000 0.876 142 L CB 2.216 43.801 42.059 -0.789 0.000 1.489 142 L HN 2.553 nan 8.230 nan 0.000 0.412 143 G N -0.186 108.292 108.800 -0.536 0.000 2.375 143 G HA2 0.044 4.004 3.960 -0.000 0.000 0.663 143 G HA3 0.044 4.004 3.960 -0.000 0.000 0.663 143 G C -0.110 174.620 174.900 -0.284 0.000 1.391 143 G CA -0.747 44.189 45.100 -0.273 0.000 0.949 143 G HN 0.330 nan 8.290 nan 0.000 0.646 144 I N 0.796 121.149 120.570 -0.362 0.000 2.163 144 I HA -0.137 4.032 4.170 -0.000 0.000 0.243 144 I C 2.527 178.454 176.117 -0.318 0.000 1.085 144 I CA 1.610 62.650 61.300 -0.433 0.000 1.347 144 I CB -0.910 36.651 38.000 -0.732 0.000 1.044 144 I HN 0.581 nan 8.210 nan 0.000 0.408 145 N N 0.792 119.322 118.700 -0.283 0.000 2.223 145 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 145 N C 1.799 177.207 175.510 -0.171 0.000 1.016 145 N CA 0.845 53.775 53.050 -0.200 0.000 0.863 145 N CB -0.423 37.967 38.487 -0.162 0.000 0.983 145 N HN 0.245 nan 8.380 nan 0.000 0.429 146 L N 0.384 121.493 121.223 -0.190 0.000 2.072 146 L HA 0.027 4.366 4.340 -0.000 0.000 0.205 146 L C 1.935 178.710 176.870 -0.158 0.000 1.079 146 L CA 1.067 55.805 54.840 -0.171 0.000 0.752 146 L CB -0.726 41.209 42.059 -0.207 0.000 0.906 146 L HN 0.068 nan 8.230 nan 0.000 0.436 147 L N -0.397 120.708 121.223 -0.196 0.000 2.046 147 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 147 L C 2.332 179.103 176.870 -0.166 0.000 1.077 147 L CA 1.836 56.553 54.840 -0.205 0.000 0.747 147 L CB -0.557 41.324 42.059 -0.296 0.000 0.896 147 L HN 0.299 nan 8.230 nan 0.000 0.432 148 I N -1.109 119.362 120.570 -0.165 0.000 2.226 148 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 148 I C 2.185 178.248 176.117 -0.090 0.000 1.100 148 I CA 1.734 62.960 61.300 -0.124 0.000 1.374 148 I CB -0.677 37.252 38.000 -0.118 0.000 1.057 148 I HN 0.269 nan 8.210 nan 0.000 0.413 149 T N 0.664 115.164 114.554 -0.089 0.000 2.788 149 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 149 T C 1.924 176.593 174.700 -0.051 0.000 1.044 149 T CA 1.156 63.215 62.100 -0.069 0.000 1.139 149 T CB -0.065 68.760 68.868 -0.072 0.000 0.867 149 T HN 0.153 nan 8.240 nan 0.000 0.454 150 M N 0.517 120.098 119.600 -0.032 0.000 2.175 150 M HA 0.115 4.595 4.480 -0.000 0.000 0.264 150 M C 2.253 178.570 176.300 0.029 0.000 1.063 150 M CA 1.136 56.458 55.300 0.037 0.000 1.119 150 M CB -1.093 31.566 32.600 0.098 0.000 1.377 150 M HN 0.279 nan 8.290 nan 0.000 0.415 151 I N 0.210 120.771 120.570 -0.013 0.000 2.394 151 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 151 I C 1.962 177.985 176.117 -0.157 0.000 1.136 151 I CA 1.248 62.456 61.300 -0.154 0.000 1.425 151 I CB -0.429 37.520 38.000 -0.085 0.000 1.079 151 I HN 0.252 nan 8.210 nan 0.000 0.425 152 D N 0.859 121.203 120.400 -0.093 0.000 2.218 152 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 152 D C 2.113 178.365 176.300 -0.080 0.000 0.976 152 D CA 1.324 55.278 54.000 -0.076 0.000 0.853 152 D CB -0.077 40.689 40.800 -0.057 0.000 0.939 152 D HN 0.294 nan 8.370 nan 0.000 0.481 153 G N -0.519 108.228 108.800 -0.089 0.000 2.650 153 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 153 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 153 G C 1.395 176.230 174.900 -0.107 0.000 1.136 153 G CA 0.982 46.036 45.100 -0.078 0.000 0.789 153 G HN 0.373 nan 8.290 nan 0.000 0.536 154 V N -3.124 116.682 119.914 -0.179 0.000 3.539 154 V HA 0.317 4.437 4.120 -0.000 0.000 0.262 154 V C 0.569 176.589 176.094 -0.123 0.000 1.381 154 V CA -0.228 61.962 62.300 -0.184 0.000 1.060 154 V CB -0.444 31.158 31.823 -0.369 0.000 0.842 154 V HN 0.212 nan 8.190 nan 0.000 0.445 155 N N 2.368 120.990 118.700 -0.130 0.000 2.431 155 N HA 0.090 4.830 4.740 -0.000 0.000 0.265 155 N C -0.233 175.249 175.510 -0.046 0.000 1.184 155 N CA -0.006 52.998 53.050 -0.077 0.000 0.943 155 N CB 0.112 38.556 38.487 -0.071 0.000 1.080 155 N HN 0.446 nan 8.380 nan 0.000 0.477 156 K N 1.048 121.430 120.400 -0.029 0.000 3.148 156 K HA -0.167 4.153 4.320 -0.000 0.000 0.267 156 K C -0.922 175.668 176.600 -0.018 0.000 0.996 156 K CA 0.812 57.088 56.287 -0.019 0.000 0.737 156 K CB -0.609 31.880 32.500 -0.019 0.000 1.308 156 K HN 0.613 nan 8.250 nan 0.000 0.470 157 K N -0.296 120.095 120.400 -0.016 0.000 2.480 157 K HA 0.420 4.740 4.320 -0.000 0.000 0.258 157 K C -0.110 176.490 176.600 -0.001 0.000 0.990 157 K CA -0.943 55.335 56.287 -0.014 0.000 0.857 157 K CB 1.737 34.220 32.500 -0.028 0.000 1.384 157 K HN -0.070 nan 8.250 nan 0.000 0.446 158 V N 1.948 121.863 119.914 0.001 0.000 2.572 158 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 158 V C 1.008 177.106 176.094 0.007 0.000 1.039 158 V CA -0.329 61.978 62.300 0.012 0.000 1.055 158 V CB 0.463 32.291 31.823 0.009 0.000 0.969 158 V HN 0.563 nan 8.190 nan 0.000 0.482 159 R N 3.854 124.366 120.500 0.020 0.000 2.458 159 R HA 0.262 4.602 4.340 -0.000 0.000 0.303 159 R C -1.173 175.125 176.300 -0.002 0.000 1.013 159 R CA -0.054 56.042 56.100 -0.006 0.000 1.026 159 R CB 0.336 30.632 30.300 -0.007 0.000 0.948 159 R HN 0.548 nan 8.270 nan 0.000 0.417 160 V N 7.097 127.003 119.914 -0.013 0.000 2.407 160 V HA 0.041 4.161 4.120 -0.000 0.000 0.291 160 V C 1.356 177.452 176.094 0.003 0.000 1.018 160 V CA -0.523 61.776 62.300 -0.002 0.000 0.842 160 V CB 1.526 33.345 31.823 -0.008 0.000 0.996 160 V HN 0.832 nan 8.190 nan 0.000 0.426 161 V N 2.799 122.726 119.914 0.022 0.000 2.380 161 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 161 V C 2.161 178.258 176.094 0.004 0.000 1.063 161 V CA 2.284 64.611 62.300 0.044 0.000 1.055 161 V CB -0.689 31.171 31.823 0.062 0.000 0.657 161 V HN 0.878 nan 8.190 nan 0.000 0.455 162 K N 0.129 120.521 120.400 -0.014 0.000 2.026 162 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 162 K C 1.987 178.577 176.600 -0.016 0.000 1.048 162 K CA 2.166 58.435 56.287 -0.028 0.000 0.929 162 K CB -0.390 32.094 32.500 -0.025 0.000 0.713 162 K HN 0.609 nan 8.250 nan 0.000 0.439 163 D N 0.426 120.820 120.400 -0.009 0.000 2.149 163 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 163 D C 1.823 178.137 176.300 0.023 0.000 0.972 163 D CA 0.903 54.901 54.000 -0.003 0.000 0.835 163 D CB -0.027 40.761 40.800 -0.019 0.000 0.966 163 D HN 0.463 nan 8.370 nan 0.000 0.476 164 E N 1.049 121.259 120.200 0.017 0.000 2.051 164 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 164 E C 2.033 178.689 176.600 0.092 0.000 0.991 164 E CA 1.110 57.530 56.400 0.033 0.000 0.799 164 E CB 0.027 29.748 29.700 0.036 0.000 0.748 164 E HN 0.118 nan 8.360 nan 0.000 0.449 165 A N 1.365 124.227 122.820 0.071 0.000 1.908 165 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 165 A C 2.209 179.808 177.584 0.024 0.000 1.181 165 A CA 1.662 53.725 52.037 0.043 0.000 0.627 165 A CB -0.523 18.421 19.000 -0.094 0.000 0.818 165 A HN 0.224 nan 8.150 nan 0.000 0.445 166 R N -1.837 118.671 120.500 0.014 0.000 2.092 166 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 166 R C 2.050 178.353 176.300 0.005 0.000 1.119 166 R CA 1.512 57.611 56.100 -0.001 0.000 0.970 166 R CB -0.513 29.782 30.300 -0.007 0.000 0.864 166 R HN 0.675 nan 8.270 nan 0.000 0.440 167 F N 1.529 121.424 119.950 -0.092 0.000 2.102 167 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 167 F C 1.862 177.613 175.800 -0.082 0.000 1.105 167 F CA 1.344 59.273 58.000 -0.118 0.000 1.239 167 F CB -0.163 38.730 39.000 -0.179 0.000 0.991 167 F HN -0.117 nan 8.300 nan 0.000 0.474 168 L N 0.267 121.252 121.223 -0.396 0.000 2.042 168 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 168 L C 2.553 179.310 176.870 -0.188 0.000 1.076 168 L CA 1.340 55.959 54.840 -0.369 0.000 0.749 168 L CB -0.834 41.223 42.059 -0.003 0.000 0.893 168 L HN 0.296 nan 8.230 nan 0.000 0.432 169 L N -0.641 120.541 121.223 -0.067 0.000 2.012 169 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 169 L C 2.517 179.357 176.870 -0.049 0.000 1.073 169 L CA 1.123 55.974 54.840 0.017 0.000 0.748 169 L CB -0.420 41.641 42.059 0.003 0.000 0.891 169 L HN 0.264 nan 8.230 nan 0.000 0.431 170 I N -0.149 120.337 120.570 -0.141 0.000 2.286 170 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 170 I C 2.821 178.836 176.117 -0.169 0.000 1.104 170 I CA 1.409 62.616 61.300 -0.154 0.000 1.397 170 I CB -1.575 36.326 38.000 -0.165 0.000 1.072 170 I HN 0.149 nan 8.210 nan 0.000 0.417 171 A N 1.272 123.901 122.820 -0.319 0.000 1.902 171 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 171 A C 2.377 179.968 177.584 0.010 0.000 1.181 171 A CA 1.357 53.258 52.037 -0.226 0.000 0.623 171 A CB -0.732 17.936 19.000 -0.554 0.000 0.818 171 A HN 0.357 nan 8.150 nan 0.000 0.443 172 I N -0.609 119.949 120.570 -0.020 0.000 2.226 172 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 172 I C 2.784 178.956 176.117 0.091 0.000 1.100 172 I CA 1.546 62.876 61.300 0.051 0.000 1.374 172 I CB -0.437 37.589 38.000 0.044 0.000 1.057 172 I HN 0.441 nan 8.210 nan 0.000 0.413 173 Q N -0.159 119.696 119.800 0.092 0.000 2.119 173 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 173 Q C 2.154 178.222 176.000 0.113 0.000 0.972 173 Q CA 1.171 57.029 55.803 0.092 0.000 0.847 173 Q CB -0.041 28.713 28.738 0.027 0.000 0.903 173 Q HN 0.435 nan 8.270 nan 0.000 0.433 174 M N 0.041 119.712 119.600 0.117 0.000 2.562 174 M HA -0.028 4.452 4.480 -0.000 0.000 0.257 174 M C 1.718 178.232 176.300 0.356 0.000 1.099 174 M CA 1.132 56.563 55.300 0.220 0.000 1.099 174 M CB -0.485 32.189 32.600 0.123 0.000 1.427 174 M HN 0.336 nan 8.290 nan 0.000 0.489 175 T N -2.667 112.052 114.554 0.274 0.000 3.478 175 T HA 0.348 4.698 4.350 -0.000 0.000 0.223 175 T C 1.936 176.686 174.700 0.083 0.000 0.958 175 T CA 0.531 62.789 62.100 0.263 0.000 1.324 175 T CB -0.493 68.585 68.868 0.350 0.000 1.262 175 T HN 0.108 nan 8.240 nan 0.000 0.379 176 A N 2.129 124.972 122.820 0.039 0.000 1.865 176 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 176 A C 2.379 179.889 177.584 -0.123 0.000 1.191 176 A CA 1.867 53.858 52.037 -0.076 0.000 0.623 176 A CB -0.878 18.058 19.000 -0.106 0.000 0.826 176 A HN 0.607 nan 8.150 nan 0.000 0.444 177 E N -0.127 120.063 120.200 -0.016 0.000 2.072 177 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 177 E C 2.304 178.970 176.600 0.109 0.000 0.985 177 E CA 1.212 57.659 56.400 0.078 0.000 0.801 177 E CB -0.664 29.144 29.700 0.180 0.000 0.750 177 E HN 0.590 nan 8.360 nan 0.000 0.452 178 A N 1.518 124.396 122.820 0.097 0.000 1.969 178 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 178 A C 2.400 179.968 177.584 -0.027 0.000 1.169 178 A CA 1.750 53.845 52.037 0.096 0.000 0.635 178 A CB -0.415 18.697 19.000 0.187 0.000 0.810 178 A HN 0.257 nan 8.150 nan 0.000 0.445 179 A N -0.068 122.692 122.820 -0.100 0.000 1.898 179 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 179 A C 2.245 179.690 177.584 -0.233 0.000 1.181 179 A CA 1.420 53.353 52.037 -0.173 0.000 0.620 179 A CB -0.379 18.507 19.000 -0.190 0.000 0.819 179 A HN 0.543 nan 8.150 nan 0.000 0.442 180 R N -1.911 118.364 120.500 -0.374 0.000 2.090 180 R HA 0.043 4.383 4.340 -0.000 0.000 0.228 180 R C -0.605 175.227 176.300 -0.779 0.000 1.110 180 R CA 0.692 56.381 56.100 -0.686 0.000 0.973 180 R CB -0.096 29.419 30.300 -1.308 0.000 0.869 180 R HN 0.473 nan 8.270 nan 0.000 0.440 181 F N -0.007 119.847 119.950 -0.159 0.000 2.445 181 F HA 0.397 4.924 4.527 0.000 0.000 0.348 181 F C 0.987 176.686 175.800 -0.168 0.000 1.125 181 F CA -0.924 56.938 58.000 -0.230 0.000 0.983 181 F CB 1.366 40.141 39.000 -0.376 0.000 1.198 181 F HN -0.304 nan 8.300 nan 0.000 0.436 182 R N 0.978 121.483 120.500 0.008 0.000 2.193 182 R HA -0.204 4.136 4.340 -0.000 0.000 0.229 182 R C 1.490 177.809 176.300 0.031 0.000 1.110 182 R CA 1.129 57.237 56.100 0.013 0.000 0.988 182 R CB -0.238 30.070 30.300 0.013 0.000 0.871 182 R HN 0.707 nan 8.270 nan 0.000 0.458 183 Y N 1.508 121.737 120.300 -0.118 0.000 2.181 183 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 183 Y C 1.916 177.799 175.900 -0.027 0.000 1.146 183 Y CA 1.372 59.412 58.100 -0.099 0.000 1.164 183 Y CB -0.132 38.193 38.460 -0.225 0.000 0.982 183 Y HN -0.085 nan 8.280 nan 0.000 0.515 184 I N 0.103 120.679 120.570 0.010 0.000 2.202 184 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 184 I C 2.604 178.766 176.117 0.075 0.000 1.091 184 I CA 1.766 63.094 61.300 0.046 0.000 1.368 184 I CB -0.586 37.497 38.000 0.139 0.000 1.058 184 I HN 0.315 nan 8.210 nan 0.000 0.410 185 Q N 1.314 121.171 119.800 0.096 0.000 2.061 185 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 185 Q C 1.902 177.971 176.000 0.116 0.000 0.984 185 Q CA 1.944 57.849 55.803 0.169 0.000 0.846 185 Q CB -0.021 28.764 28.738 0.078 0.000 0.902 185 Q HN 0.457 nan 8.270 nan 0.000 0.421 186 N N 0.481 119.173 118.700 -0.014 0.000 2.223 186 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 186 N C 1.775 177.190 175.510 -0.158 0.000 1.016 186 N CA 0.928 53.933 53.050 -0.075 0.000 0.863 186 N CB -0.231 38.193 38.487 -0.106 0.000 0.983 186 N HN 0.303 nan 8.380 nan 0.000 0.429 187 L N 0.042 121.116 121.223 -0.248 0.000 2.056 187 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 187 L C 2.059 178.687 176.870 -0.403 0.000 1.078 187 L CA 0.643 55.248 54.840 -0.392 0.000 0.749 187 L CB -0.271 41.590 42.059 -0.329 0.000 0.901 187 L HN -0.017 nan 8.230 nan 0.000 0.433 188 V N -0.164 119.751 119.914 0.002 0.000 2.295 188 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 188 V C 2.724 178.903 176.094 0.142 0.000 1.049 188 V CA 2.385 64.782 62.300 0.162 0.000 1.024 188 V CB -0.950 31.000 31.823 0.212 0.000 0.648 188 V HN 0.671 nan 8.190 nan 0.000 0.447 189 T N -1.697 112.957 114.554 0.167 0.000 2.904 189 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 189 T C 1.840 176.580 174.700 0.067 0.000 1.059 189 T CA 1.508 63.717 62.100 0.181 0.000 1.137 189 T CB -0.249 68.682 68.868 0.105 0.000 0.879 189 T HN 0.459 nan 8.240 nan 0.000 0.467 190 K N 1.265 121.632 120.400 -0.056 0.000 2.148 190 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 190 K C 1.532 178.060 176.600 -0.120 0.000 1.050 190 K CA 1.118 57.342 56.287 -0.105 0.000 0.942 190 K CB -0.021 32.372 32.500 -0.178 0.000 0.724 190 K HN 0.295 nan 8.250 nan 0.000 0.446 191 N N 0.058 118.640 118.700 -0.197 0.000 2.230 191 N HA -0.012 4.728 4.740 -0.000 0.000 0.202 191 N C -0.544 174.959 175.510 -0.011 0.000 1.119 191 N CA -0.137 52.807 53.050 -0.175 0.000 0.851 191 N CB 0.245 38.460 38.487 -0.454 0.000 0.990 191 N HN 0.038 nan 8.380 nan 0.000 0.497 192 F N 4.069 123.971 119.950 -0.082 0.000 2.604 192 F HA -0.017 4.510 4.527 -0.000 0.000 0.393 192 F C -1.096 174.684 175.800 -0.034 0.000 1.043 192 F CA -0.671 57.300 58.000 -0.049 0.000 1.227 192 F CB 0.924 39.897 39.000 -0.046 0.000 1.016 192 F HN 0.070 nan 8.300 nan 0.000 0.556 193 P HA 0.082 nan 4.420 nan 0.000 0.278 193 P C -0.830 176.236 177.300 -0.390 0.000 1.502 193 P CA -0.115 62.483 63.100 -0.837 0.000 1.114 193 P CB 0.123 31.360 31.700 -0.773 0.000 1.541 194 N N 1.706 120.309 118.700 -0.161 0.000 2.415 194 N HA 0.021 4.760 4.740 -0.000 0.000 0.248 194 N C 0.318 175.842 175.510 0.023 0.000 1.271 194 N CA 0.316 53.333 53.050 -0.055 0.000 0.913 194 N CB 1.132 39.622 38.487 0.005 0.000 1.129 194 N HN 0.157 nan 8.380 nan 0.000 0.444 195 K N 0.969 121.355 120.400 -0.023 0.000 2.218 195 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 195 K C -0.940 175.684 176.600 0.040 0.000 1.022 195 K CA -0.192 56.041 56.287 -0.090 0.000 0.946 195 K CB 0.352 32.779 32.500 -0.122 0.000 1.000 195 K HN 0.497 nan 8.250 nan 0.000 0.468 196 F N -0.207 119.692 119.950 -0.085 0.000 2.685 196 F HA 0.411 4.938 4.527 -0.000 0.000 0.315 196 F C -0.981 174.786 175.800 -0.054 0.000 1.126 196 F CA -1.433 56.529 58.000 -0.064 0.000 0.950 196 F CB 0.600 39.563 39.000 -0.062 0.000 1.360 196 F HN 0.301 nan 8.300 nan 0.000 0.469 197 D N 1.358 121.842 120.400 0.140 0.000 2.345 197 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 197 D C -0.067 176.286 176.300 0.088 0.000 1.108 197 D CA 0.144 54.169 54.000 0.042 0.000 0.894 197 D CB 1.811 42.651 40.800 0.067 0.000 1.203 197 D HN 0.623 nan 8.370 nan 0.000 0.430 198 S N 0.924 116.613 115.700 -0.019 0.000 2.661 198 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 198 S C -0.173 174.469 174.600 0.069 0.000 1.225 198 S CA -0.396 57.816 58.200 0.021 0.000 0.986 198 S CB 0.729 63.896 63.200 -0.056 0.000 1.008 198 S HN 0.365 nan 8.310 nan 0.000 0.565 199 E N -0.100 120.150 120.200 0.083 0.000 2.433 199 E HA 0.364 4.714 4.350 -0.000 0.000 0.273 199 E C 0.118 176.744 176.600 0.044 0.000 0.950 199 E CA -0.975 55.472 56.400 0.078 0.000 0.796 199 E CB 0.723 30.502 29.700 0.132 0.000 1.330 199 E HN 0.468 nan 8.360 nan 0.000 0.455 200 N N 0.981 119.698 118.700 0.028 0.000 2.166 200 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 200 N C 1.407 176.916 175.510 -0.002 0.000 1.019 200 N CA 1.108 54.166 53.050 0.013 0.000 0.856 200 N CB -0.000 38.498 38.487 0.019 0.000 0.993 200 N HN 0.384 nan 8.380 nan 0.000 0.426 201 K N 1.005 121.385 120.400 -0.033 0.000 2.147 201 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 201 K C 1.737 178.263 176.600 -0.124 0.000 1.049 201 K CA 0.724 56.886 56.287 -0.209 0.000 0.936 201 K CB 0.112 32.378 32.500 -0.389 0.000 0.722 201 K HN -0.104 nan 8.250 nan 0.000 0.446 202 V N 1.596 121.549 119.914 0.066 0.000 2.295 202 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 202 V C 2.298 178.398 176.094 0.011 0.000 1.049 202 V CA 1.383 63.758 62.300 0.126 0.000 1.024 202 V CB -0.346 31.551 31.823 0.124 0.000 0.648 202 V HN 0.334 nan 8.190 nan 0.000 0.447 203 I N -0.116 120.442 120.570 -0.019 0.000 2.252 203 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 203 I C 2.560 178.668 176.117 -0.014 0.000 1.102 203 I CA 1.503 62.775 61.300 -0.047 0.000 1.385 203 I CB -1.390 36.579 38.000 -0.051 0.000 1.064 203 I HN 0.432 nan 8.210 nan 0.000 0.414 204 Q N -0.188 119.613 119.800 0.002 0.000 2.135 204 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 204 Q C 2.284 178.314 176.000 0.051 0.000 0.981 204 Q CA 1.571 57.406 55.803 0.054 0.000 0.856 204 Q CB -0.208 28.610 28.738 0.134 0.000 0.902 204 Q HN 0.304 nan 8.270 nan 0.000 0.425 205 F N 1.217 121.083 119.950 -0.140 0.000 2.075 205 F HA -0.209 4.319 4.527 0.000 0.000 0.297 205 F C 2.388 177.863 175.800 -0.541 0.000 1.113 205 F CA 1.462 59.184 58.000 -0.464 0.000 1.218 205 F CB -0.441 37.962 39.000 -0.996 0.000 0.984 205 F HN 0.081 nan 8.300 nan 0.000 0.472 206 Q N -0.299 119.372 119.800 -0.215 0.000 2.077 206 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 206 Q C 2.243 178.389 176.000 0.243 0.000 0.989 206 Q CA 2.263 58.095 55.803 0.048 0.000 0.853 206 Q CB -0.595 28.167 28.738 0.041 0.000 0.907 206 Q HN 0.481 nan 8.270 nan 0.000 0.418 207 V N -1.608 118.412 119.914 0.177 0.000 3.380 207 V HA -0.001 4.119 4.120 -0.000 0.000 0.268 207 V C 1.323 177.566 176.094 0.249 0.000 1.168 207 V CA 1.310 63.737 62.300 0.211 0.000 1.156 207 V CB -0.110 31.800 31.823 0.146 0.000 0.785 207 V HN 0.304 nan 8.190 nan 0.000 0.487 208 S N -3.067 112.800 115.700 0.278 0.000 2.651 208 S HA 0.130 4.600 4.470 -0.000 0.000 0.246 208 S C 0.794 175.598 174.600 0.339 0.000 1.039 208 S CA -0.352 58.008 58.200 0.265 0.000 1.013 208 S CB -0.457 62.871 63.200 0.214 0.000 0.861 208 S HN 0.707 nan 8.310 nan 0.000 0.485 209 W N 2.914 124.395 121.300 0.302 0.000 2.335 209 W HA -0.059 4.601 4.660 -0.000 0.000 0.311 209 W C 1.988 178.598 176.519 0.153 0.000 1.213 209 W CA 1.604 59.143 57.345 0.323 0.000 1.274 209 W CB -0.750 28.908 29.460 0.329 0.000 1.148 209 W HN 0.385 nan 8.180 nan 0.000 0.498 210 S N 0.434 116.202 115.700 0.115 0.000 2.368 210 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 210 S C 1.657 176.226 174.600 -0.052 0.000 1.030 210 S CA 1.837 59.974 58.200 -0.106 0.000 0.999 210 S CB -0.312 62.894 63.200 0.011 0.000 0.844 210 S HN 0.102 nan 8.310 nan 0.000 0.459 211 K N 1.614 122.048 120.400 0.057 0.000 2.026 211 K HA 0.089 4.409 4.320 -0.000 0.000 0.208 211 K C 1.832 178.444 176.600 0.021 0.000 1.048 211 K CA 1.070 57.420 56.287 0.106 0.000 0.929 211 K CB -0.583 32.066 32.500 0.248 0.000 0.713 211 K HN 0.338 nan 8.250 nan 0.000 0.439 212 I N 0.441 120.915 120.570 -0.161 0.000 2.226 212 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 212 I C 1.919 178.002 176.117 -0.058 0.000 1.100 212 I CA 1.177 62.299 61.300 -0.296 0.000 1.374 212 I CB -0.252 37.584 38.000 -0.272 0.000 1.057 212 I HN 0.063 nan 8.210 nan 0.000 0.413 213 S N 0.152 115.795 115.700 -0.095 0.000 2.368 213 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 213 S C 2.055 176.661 174.600 0.010 0.000 1.030 213 S CA 1.946 60.099 58.200 -0.078 0.000 0.999 213 S CB -0.399 62.603 63.200 -0.331 0.000 0.844 213 S HN 0.463 nan 8.310 nan 0.000 0.459 214 T N 2.379 116.919 114.554 -0.023 0.000 2.746 214 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 214 T C 2.156 176.910 174.700 0.091 0.000 1.039 214 T CA 1.201 63.330 62.100 0.047 0.000 1.142 214 T CB -0.497 68.391 68.868 0.034 0.000 0.866 214 T HN 0.462 nan 8.240 nan 0.000 0.444 215 A N 1.106 123.940 122.820 0.023 0.000 1.902 215 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 215 A C 2.275 179.985 177.584 0.210 0.000 1.181 215 A CA 1.235 53.230 52.037 -0.070 0.000 0.623 215 A CB -0.719 17.928 19.000 -0.588 0.000 0.818 215 A HN 0.533 nan 8.150 nan 0.000 0.443 216 I N -2.135 118.604 120.570 0.281 0.000 2.353 216 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 216 I C 2.317 178.525 176.117 0.151 0.000 1.119 216 I CA 1.099 62.556 61.300 0.262 0.000 1.417 216 I CB -0.299 37.845 38.000 0.240 0.000 1.078 216 I HN 0.414 nan 8.210 nan 0.000 0.421 217 F N 1.656 121.550 119.950 -0.094 0.000 2.102 217 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 217 F C 2.062 177.716 175.800 -0.243 0.000 1.105 217 F CA 1.816 59.584 58.000 -0.388 0.000 1.239 217 F CB -0.471 38.174 39.000 -0.593 0.000 0.991 217 F HN -0.042 nan 8.300 nan 0.000 0.474 218 G N -1.883 106.803 108.800 -0.190 0.000 3.228 218 G HA2 0.081 4.041 3.960 -0.000 0.000 0.245 218 G HA3 0.081 4.041 3.960 -0.000 0.000 0.245 218 G C -0.314 174.548 174.900 -0.063 0.000 1.051 218 G CA 0.394 45.342 45.100 -0.254 0.000 0.809 218 G HN 0.290 nan 8.290 nan 0.000 0.531 219 D N -0.200 120.236 120.400 0.060 0.000 2.865 219 D HA 0.255 4.895 4.640 -0.000 0.000 0.347 219 D C -1.058 175.405 176.300 0.272 0.000 1.498 219 D CA -0.341 53.762 54.000 0.172 0.000 0.787 219 D CB 0.275 41.245 40.800 0.285 0.000 1.190 219 D HN 0.028 nan 8.370 nan 0.000 0.445 220 C N 0.938 120.316 119.300 0.129 0.000 2.608 220 C HA 0.686 5.146 4.460 -0.000 0.000 0.325 220 C C -1.520 173.458 174.990 -0.021 0.000 1.147 220 C CA -0.701 58.348 59.018 0.053 0.000 1.359 220 C CB 1.087 28.791 27.740 -0.061 0.000 1.912 220 C HN 0.047 nan 8.230 nan 0.000 0.466 221 K N 4.617 124.999 120.400 -0.029 0.000 2.463 221 K HA 0.359 4.679 4.320 -0.000 0.000 0.255 221 K C -0.062 176.514 176.600 -0.041 0.000 0.942 221 K CA -0.046 56.224 56.287 -0.030 0.000 0.814 221 K CB 1.001 33.495 32.500 -0.011 0.000 1.122 221 K HN 0.896 nan 8.250 nan 0.000 0.425 222 N N 2.441 121.118 118.700 -0.037 0.000 2.727 222 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 222 N C 0.619 176.096 175.510 -0.055 0.000 1.048 222 N CA 1.511 54.541 53.050 -0.033 0.000 0.714 222 N CB -1.228 37.247 38.487 -0.019 0.000 0.959 222 N HN 1.039 nan 8.380 nan 0.000 0.544 223 G N -3.037 105.707 108.800 -0.094 0.000 2.179 223 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 223 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 223 G C -0.023 174.740 174.900 -0.228 0.000 0.977 223 G CA 0.408 45.418 45.100 -0.149 0.000 0.641 223 G HN 0.545 nan 8.290 nan 0.000 0.533 224 V N 1.425 121.235 119.914 -0.174 0.000 2.384 224 V HA 0.618 4.738 4.120 -0.000 0.000 0.287 224 V C 0.487 176.531 176.094 -0.084 0.000 1.020 224 V CA -1.000 61.225 62.300 -0.125 0.000 0.850 224 V CB 1.227 33.040 31.823 -0.017 0.000 0.987 224 V HN 0.235 nan 8.190 nan 0.000 0.436 225 F N 2.739 122.757 119.950 0.112 0.000 2.518 225 F HA 0.139 4.666 4.527 -0.000 0.000 0.359 225 F C 1.626 177.504 175.800 0.130 0.000 1.118 225 F CA 0.262 58.358 58.000 0.161 0.000 1.287 225 F CB 0.456 39.626 39.000 0.283 0.000 1.132 225 F HN 0.544 nan 8.300 nan 0.000 0.587 226 N N 1.072 119.978 118.700 0.344 0.000 2.396 226 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 226 N C -0.381 175.204 175.510 0.125 0.000 1.028 226 N CA 0.639 53.796 53.050 0.179 0.000 0.893 226 N CB 0.098 38.665 38.487 0.132 0.000 0.967 226 N HN 0.497 nan 8.380 nan 0.000 0.440 227 K N -0.457 120.029 120.400 0.143 0.000 2.495 227 K HA 0.322 4.642 4.320 -0.000 0.000 0.268 227 K C -1.796 174.768 176.600 -0.060 0.000 1.008 227 K CA -0.904 55.364 56.287 -0.033 0.000 0.882 227 K CB 1.398 33.784 32.500 -0.189 0.000 1.443 227 K HN -0.299 nan 8.250 nan 0.000 0.447 228 D N 0.923 121.234 120.400 -0.148 0.000 2.389 228 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 228 D C -0.934 175.125 176.300 -0.402 0.000 1.128 228 D CA 0.523 54.437 54.000 -0.143 0.000 0.884 228 D CB 0.360 41.088 40.800 -0.120 0.000 1.194 228 D HN 0.308 nan 8.370 nan 0.000 0.441 229 Y N 0.437 120.522 120.300 -0.359 0.000 2.485 229 Y HA 0.267 4.817 4.550 0.000 0.000 0.345 229 Y C 0.091 175.565 175.900 -0.710 0.000 0.998 229 Y CA -0.784 56.925 58.100 -0.651 0.000 1.059 229 Y CB 1.971 39.861 38.460 -0.951 0.000 1.234 229 Y HN 0.139 nan 8.280 nan 0.000 0.461 230 D N 2.433 122.404 120.400 -0.714 0.000 2.575 230 D HA 0.226 4.866 4.640 -0.000 0.000 0.250 230 D C -0.965 174.864 176.300 -0.787 0.000 1.279 230 D CA -0.358 53.257 54.000 -0.642 0.000 0.925 230 D CB 0.719 41.286 40.800 -0.388 0.000 1.261 230 D HN 0.383 nan 8.370 nan 0.000 0.567 231 F N 1.640 121.285 119.950 -0.508 0.000 2.645 231 F HA 0.354 4.881 4.527 0.000 0.000 0.300 231 F C 1.951 177.504 175.800 -0.412 0.000 1.115 231 F CA 0.222 57.970 58.000 -0.420 0.000 1.355 231 F CB 0.816 39.585 39.000 -0.384 0.000 1.026 231 F HN 0.636 nan 8.300 nan 0.000 0.536 232 G N 0.284 108.880 108.800 -0.339 0.000 2.428 232 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.199 232 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.199 232 G C 0.660 175.494 174.900 -0.110 0.000 1.005 232 G CA 0.092 45.100 45.100 -0.153 0.000 0.671 232 G HN 0.330 nan 8.290 nan 0.000 0.485 233 F N 1.027 120.907 119.950 -0.116 0.000 2.647 233 F HA 0.636 5.163 4.527 -0.000 0.000 0.300 233 F C 0.909 176.656 175.800 -0.087 0.000 1.106 233 F CA -0.510 57.414 58.000 -0.126 0.000 1.313 233 F CB 0.429 39.298 39.000 -0.219 0.000 1.007 233 F HN 1.175 nan 8.300 nan 0.000 0.536 234 G N 0.820 109.484 108.800 -0.227 0.000 2.406 234 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.680 234 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.680 234 G C -1.402 173.378 174.900 -0.201 0.000 1.338 234 G CA -1.490 43.530 45.100 -0.134 0.000 0.941 234 G HN 0.240 nan 8.290 nan 0.000 0.633 235 K N -0.207 120.125 120.400 -0.112 0.000 2.368 235 K HA 0.479 4.799 4.320 -0.000 0.000 0.282 235 K C 0.461 177.056 176.600 -0.008 0.000 1.035 235 K CA -0.195 56.033 56.287 -0.100 0.000 0.973 235 K CB 1.544 34.004 32.500 -0.067 0.000 0.957 235 K HN 1.169 nan 8.250 nan 0.000 0.474 236 V N 0.496 120.426 119.914 0.026 0.000 2.588 236 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 236 V C 0.121 176.400 176.094 0.308 0.000 1.042 236 V CA -0.945 61.473 62.300 0.197 0.000 0.877 236 V CB 1.804 33.818 31.823 0.318 0.000 0.996 236 V HN 0.809 nan 8.190 nan 0.000 0.425 237 R N 1.897 122.604 120.500 0.345 0.000 2.310 237 R HA 0.364 4.704 4.340 -0.000 0.000 0.199 237 R C 0.558 177.078 176.300 0.366 0.000 0.891 237 R CA 0.635 56.971 56.100 0.394 0.000 1.060 237 R CB 0.410 30.832 30.300 0.204 0.000 1.188 237 R HN 0.778 nan 8.270 nan 0.000 0.607 238 Q N 0.212 120.160 119.800 0.245 0.000 2.278 238 Q HA 0.378 4.718 4.340 -0.000 0.000 0.257 238 Q C 0.267 176.314 176.000 0.078 0.000 0.928 238 Q CA 0.324 56.177 55.803 0.082 0.000 0.932 238 Q CB 1.830 30.620 28.738 0.088 0.000 1.221 238 Q HN 0.286 nan 8.270 nan 0.000 0.434 239 A N 4.081 126.773 122.820 -0.213 0.000 2.019 239 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 239 A C 1.825 179.462 177.584 0.089 0.000 1.164 239 A CA 1.837 53.792 52.037 -0.135 0.000 0.644 239 A CB -0.244 18.547 19.000 -0.350 0.000 0.805 239 A HN 0.787 nan 8.150 nan 0.000 0.449 240 K N -0.539 119.897 120.400 0.060 0.000 2.209 240 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 240 K C 0.525 177.218 176.600 0.155 0.000 1.048 240 K CA 1.592 57.935 56.287 0.094 0.000 0.940 240 K CB -0.381 32.157 32.500 0.063 0.000 0.729 240 K HN 0.210 nan 8.250 nan 0.000 0.451 241 D N 1.149 121.667 120.400 0.196 0.000 2.350 241 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 241 D C 1.643 178.143 176.300 0.335 0.000 0.968 241 D CA 0.689 54.834 54.000 0.243 0.000 0.894 241 D CB 0.057 41.006 40.800 0.248 0.000 0.909 241 D HN 0.287 nan 8.370 nan 0.000 0.520 242 L N -0.235 121.212 121.223 0.375 0.000 2.446 242 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 242 L C 0.349 177.439 176.870 0.366 0.000 1.116 242 L CA 0.146 55.292 54.840 0.510 0.000 0.844 242 L CB -0.246 42.127 42.059 0.523 0.000 0.970 242 L HN -0.082 nan 8.230 nan 0.000 0.457 243 Q N 0.391 120.333 119.800 0.237 0.000 2.439 243 Q HA -0.197 4.143 4.340 -0.000 0.000 0.325 243 Q C -0.326 175.730 176.000 0.094 0.000 1.372 243 Q CA 0.310 56.201 55.803 0.147 0.000 0.909 243 Q CB -1.017 27.816 28.738 0.159 0.000 1.167 243 Q HN 0.314 nan 8.270 nan 0.000 0.418 244 M N -0.612 119.054 119.600 0.110 0.000 2.238 244 M HA 0.168 4.648 4.480 -0.000 0.000 0.347 244 M C 1.533 177.831 176.300 -0.004 0.000 1.173 244 M CA 0.825 56.162 55.300 0.062 0.000 1.147 244 M CB 0.739 33.402 32.600 0.105 0.000 1.547 244 M HN 0.377 nan 8.290 nan 0.000 0.455 245 G N 2.224 110.978 108.800 -0.076 0.000 2.743 245 G HA2 0.353 4.313 3.960 -0.000 0.000 0.206 245 G HA3 0.353 4.313 3.960 -0.000 0.000 0.206 245 G C -0.337 174.511 174.900 -0.086 0.000 1.115 245 G CA 0.208 45.256 45.100 -0.087 0.000 0.782 245 G HN 0.465 nan 8.290 nan 0.000 0.524 246 L N 0.681 121.856 121.223 -0.081 0.000 2.588 246 L HA 0.525 4.865 4.340 -0.000 0.000 0.263 246 L C -1.332 175.646 176.870 0.181 0.000 0.935 246 L CA -0.606 54.236 54.840 0.003 0.000 0.891 246 L CB 1.828 43.868 42.059 -0.031 0.000 1.318 246 L HN -0.062 nan 8.230 nan 0.000 0.409 247 L N 3.337 124.619 121.223 0.099 0.000 2.343 247 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 247 L C 0.287 177.123 176.870 -0.057 0.000 1.056 247 L CA -0.855 54.004 54.840 0.031 0.000 0.804 247 L CB 1.501 43.533 42.059 -0.045 0.000 1.203 247 L HN 0.614 nan 8.230 nan 0.000 0.440 248 K N 1.462 121.569 120.400 -0.488 0.000 2.326 248 K HA 0.037 4.357 4.320 -0.000 0.000 0.275 248 K C -0.772 175.698 176.600 -0.217 0.000 1.018 248 K CA -0.272 55.644 56.287 -0.619 0.000 0.962 248 K CB 0.506 32.265 32.500 -1.235 0.000 0.953 248 K HN 0.435 nan 8.250 nan 0.000 0.475 249 Y N 5.124 125.303 120.300 -0.202 0.000 2.496 249 Y HA 0.080 4.630 4.550 0.000 0.000 0.334 249 Y C 0.068 175.850 175.900 -0.196 0.000 1.080 249 Y CA 0.215 58.230 58.100 -0.141 0.000 1.355 249 Y CB 0.332 38.730 38.460 -0.103 0.000 1.193 249 Y HN 0.564 nan 8.280 nan 0.000 0.523 250 L N 6.361 127.060 121.223 -0.873 0.000 3.184 250 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 250 L C 0.708 176.871 176.870 -1.178 0.000 1.218 250 L CA 0.255 54.478 54.840 -1.028 0.000 1.028 250 L CB -0.005 41.281 42.059 -1.288 0.000 1.400 250 L HN 1.006 nan 8.230 nan 0.000 0.591 251 G N 1.615 109.525 108.800 -1.483 0.000 2.483 251 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.521 251 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.521 251 G C -0.708 174.090 174.900 -0.171 0.000 1.278 251 G CA -0.587 44.075 45.100 -0.730 0.000 0.965 251 G HN 0.318 nan 8.290 nan 0.000 0.504 252 R N -0.100 120.478 120.500 0.129 0.000 2.459 252 R HA 0.703 5.043 4.340 -0.000 0.000 0.281 252 R C -2.660 173.827 176.300 0.312 0.000 1.050 252 R CA -1.477 54.785 56.100 0.269 0.000 1.055 252 R CB 0.114 30.531 30.300 0.195 0.000 1.045 252 R HN 0.428 nan 8.270 nan 0.000 0.495 253 P HA 0.065 nan 4.420 nan 0.000 0.265 253 P C -0.978 176.286 177.300 -0.060 0.000 1.193 253 P CA -0.065 63.049 63.100 0.024 0.000 0.765 253 P CB 0.585 32.325 31.700 0.066 0.000 0.823 254 K N 0.000 120.275 120.400 -0.208 0.000 2.780 254 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 254 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 254 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543