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 1lp8_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 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 T N 1.937 116.422 114.554 -0.116 0.000 2.916 2 T HA 0.535 4.885 4.350 -0.000 0.000 0.303 2 T C 0.033 174.551 174.700 -0.304 0.000 1.025 2 T CA 0.894 62.860 62.100 -0.223 0.000 1.142 2 T CB 0.954 69.676 68.868 -0.242 0.000 0.947 2 T HN 1.415 nan 8.240 nan 0.000 0.544 3 A N 3.291 125.871 122.820 -0.400 0.000 2.414 3 A HA 0.744 5.064 4.320 -0.000 0.000 0.306 3 A C -1.550 175.759 177.584 -0.458 0.000 1.054 3 A CA -0.794 51.051 52.037 -0.319 0.000 0.724 3 A CB 1.131 20.070 19.000 -0.102 0.000 1.267 3 A HN 0.835 nan 8.150 nan 0.000 0.418 4 Y N 0.315 120.673 120.300 0.095 0.000 2.446 4 Y HA 0.599 5.149 4.550 -0.000 0.000 0.345 4 Y C 0.455 176.511 175.900 0.260 0.000 0.984 4 Y CA -0.504 57.696 58.100 0.167 0.000 1.058 4 Y CB 2.910 41.447 38.460 0.129 0.000 1.220 4 Y HN 0.577 nan 8.280 nan 0.000 0.455 5 T N 4.148 118.931 114.554 0.381 0.000 2.807 5 T HA 0.390 4.739 4.350 -0.000 0.000 0.279 5 T C -1.402 173.343 174.700 0.075 0.000 0.993 5 T CA -0.572 61.644 62.100 0.193 0.000 0.970 5 T CB 1.152 70.090 68.868 0.116 0.000 0.950 5 T HN 0.329 nan 8.240 nan 0.000 0.441 6 L N 4.169 125.293 121.223 -0.165 0.000 2.262 6 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 6 L C -0.101 176.751 176.870 -0.030 0.000 1.035 6 L CA -0.579 54.081 54.840 -0.301 0.000 0.820 6 L CB 0.773 42.456 42.059 -0.626 0.000 1.204 6 L HN 0.456 nan 8.230 nan 0.000 0.424 7 N N 5.090 123.801 118.700 0.017 0.000 2.402 7 N HA 0.128 4.868 4.740 -0.000 0.000 0.252 7 N C 0.415 175.964 175.510 0.065 0.000 1.118 7 N CA 0.143 53.224 53.050 0.052 0.000 0.945 7 N CB 0.555 39.076 38.487 0.057 0.000 1.147 7 N HN 0.783 nan 8.380 nan 0.000 0.495 8 L N 2.354 123.615 121.223 0.064 0.000 2.592 8 L HA 0.171 4.511 4.340 -0.000 0.000 0.227 8 L C 1.945 178.837 176.870 0.036 0.000 1.127 8 L CA 0.056 54.925 54.840 0.048 0.000 0.884 8 L CB -0.014 42.065 42.059 0.034 0.000 1.065 8 L HN 0.516 nan 8.230 nan 0.000 0.457 9 A N -0.028 122.817 122.820 0.041 0.000 1.897 9 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 9 A C 1.073 178.679 177.584 0.038 0.000 1.181 9 A CA 1.038 53.094 52.037 0.032 0.000 0.620 9 A CB -0.017 19.002 19.000 0.031 0.000 0.821 9 A HN 0.369 nan 8.150 nan 0.000 0.443 10 N N 0.486 119.218 118.700 0.053 0.000 2.791 10 N HA 0.248 4.988 4.740 -0.000 0.000 0.265 10 N C -3.150 172.418 175.510 0.096 0.000 1.580 10 N CA -0.859 52.229 53.050 0.064 0.000 0.809 10 N CB 1.507 40.024 38.487 0.051 0.000 1.178 10 N HN 0.308 nan 8.380 nan 0.000 0.499 11 P HA 0.144 nan 4.420 nan 0.000 0.275 11 P C -0.406 177.090 177.300 0.327 0.000 1.227 11 P CA -0.016 63.235 63.100 0.252 0.000 0.781 11 P CB 1.197 33.053 31.700 0.258 0.000 0.906 12 S N 0.643 116.451 115.700 0.181 0.000 2.564 12 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 12 S C 1.020 175.200 174.600 -0.700 0.000 1.124 12 S CA -0.241 57.849 58.200 -0.184 0.000 0.869 12 S CB 1.567 64.714 63.200 -0.088 0.000 1.105 12 S HN 0.411 nan 8.310 nan 0.000 0.472 13 A N 2.425 124.489 122.820 -1.260 0.000 1.908 13 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 13 A C 2.378 179.776 177.584 -0.310 0.000 1.181 13 A CA 2.423 53.841 52.037 -1.033 0.000 0.627 13 A CB -1.649 16.926 19.000 -0.707 0.000 0.818 13 A HN 1.625 nan 8.150 nan 0.000 0.445 14 S N -0.462 115.110 115.700 -0.214 0.000 2.368 14 S HA -0.267 4.202 4.470 -0.000 0.000 0.225 14 S C 1.976 176.565 174.600 -0.019 0.000 1.030 14 S CA 1.472 59.622 58.200 -0.084 0.000 0.999 14 S CB -0.610 62.549 63.200 -0.068 0.000 0.844 14 S HN 0.684 nan 8.310 nan 0.000 0.459 15 Q N -0.378 119.421 119.800 -0.003 0.000 2.084 15 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 15 Q C 2.041 178.139 176.000 0.163 0.000 0.978 15 Q CA 1.757 57.605 55.803 0.074 0.000 0.844 15 Q CB -0.402 28.384 28.738 0.081 0.000 0.898 15 Q HN 0.767 nan 8.270 nan 0.000 0.426 16 Y N 1.016 121.351 120.300 0.058 0.000 2.181 16 Y HA -0.220 4.329 4.550 -0.000 0.000 0.288 16 Y C 2.337 178.351 175.900 0.190 0.000 1.146 16 Y CA 1.637 59.839 58.100 0.170 0.000 1.164 16 Y CB -0.243 38.352 38.460 0.226 0.000 0.982 16 Y HN -0.032 nan 8.280 nan 0.000 0.515 17 S N -0.264 115.453 115.700 0.029 0.000 2.368 17 S HA -0.217 4.252 4.470 -0.000 0.000 0.225 17 S C 2.246 176.793 174.600 -0.087 0.000 1.030 17 S CA 1.549 59.700 58.200 -0.081 0.000 0.999 17 S CB -0.773 62.415 63.200 -0.021 0.000 0.844 17 S HN 0.722 nan 8.310 nan 0.000 0.459 18 S N 1.539 117.225 115.700 -0.022 0.000 2.382 18 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 18 S C 1.672 176.246 174.600 -0.043 0.000 1.027 18 S CA 0.975 59.157 58.200 -0.031 0.000 0.991 18 S CB -0.806 62.398 63.200 0.006 0.000 0.823 18 S HN 0.471 nan 8.310 nan 0.000 0.469 19 F N 2.684 122.549 119.950 -0.142 0.000 2.102 19 F HA 0.055 4.582 4.527 -0.001 0.000 0.298 19 F C 1.907 177.562 175.800 -0.241 0.000 1.105 19 F CA 1.228 59.136 58.000 -0.153 0.000 1.239 19 F CB -0.460 38.511 39.000 -0.049 0.000 0.991 19 F HN 0.147 nan 8.300 nan 0.000 0.474 20 L N -0.155 120.862 121.223 -0.344 0.000 2.093 20 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 20 L C 2.120 178.766 176.870 -0.373 0.000 1.085 20 L CA 1.352 55.931 54.840 -0.436 0.000 0.755 20 L CB -0.862 40.982 42.059 -0.358 0.000 0.904 20 L HN 0.073 nan 8.230 nan 0.000 0.435 21 D N -0.217 120.012 120.400 -0.284 0.000 2.178 21 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 21 D C 2.305 178.421 176.300 -0.308 0.000 0.974 21 D CA 0.971 54.828 54.000 -0.238 0.000 0.841 21 D CB -0.022 40.681 40.800 -0.162 0.000 0.953 21 D HN 0.406 nan 8.370 nan 0.000 0.478 22 Q N -0.080 119.455 119.800 -0.441 0.000 2.119 22 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 22 Q C 2.404 177.954 176.000 -0.750 0.000 0.972 22 Q CA 0.666 56.065 55.803 -0.673 0.000 0.847 22 Q CB 0.131 28.255 28.738 -1.024 0.000 0.903 22 Q HN 0.367 nan 8.270 nan 0.000 0.433 23 I N 0.253 120.422 120.570 -0.669 0.000 2.202 23 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 23 I C 2.351 178.313 176.117 -0.259 0.000 1.091 23 I CA 1.154 62.196 61.300 -0.430 0.000 1.368 23 I CB -0.247 37.499 38.000 -0.424 0.000 1.058 23 I HN 0.138 nan 8.210 nan 0.000 0.410 24 R N 0.782 121.130 120.500 -0.254 0.000 2.083 24 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 24 R C 2.081 178.295 176.300 -0.143 0.000 1.137 24 R CA 1.606 57.601 56.100 -0.175 0.000 0.951 24 R CB -0.478 29.722 30.300 -0.165 0.000 0.851 24 R HN 0.384 nan 8.270 nan 0.000 0.434 25 N N 0.616 119.220 118.700 -0.160 0.000 2.309 25 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 25 N C 1.366 176.826 175.510 -0.082 0.000 1.018 25 N CA 1.117 54.098 53.050 -0.116 0.000 0.876 25 N CB -0.363 38.053 38.487 -0.118 0.000 0.972 25 N HN 0.291 nan 8.380 nan 0.000 0.434 26 N N 0.452 119.103 118.700 -0.081 0.000 2.135 26 N HA -0.115 4.624 4.740 -0.000 0.000 0.186 26 N C 1.535 177.028 175.510 -0.028 0.000 1.027 26 N CA 1.392 54.442 53.050 -0.000 0.000 0.849 26 N CB 0.140 38.694 38.487 0.112 0.000 1.002 26 N HN 0.086 nan 8.380 nan 0.000 0.425 27 V N -0.859 119.022 119.914 -0.055 0.000 3.354 27 V HA 0.171 4.291 4.120 -0.000 0.000 0.258 27 V C 0.822 176.866 176.094 -0.083 0.000 1.159 27 V CA 0.031 62.289 62.300 -0.069 0.000 1.125 27 V CB -0.923 30.861 31.823 -0.066 0.000 0.774 27 V HN 0.303 nan 8.190 nan 0.000 0.464 28 R N 1.233 121.684 120.500 -0.081 0.000 2.679 28 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 28 R C -0.648 175.602 176.300 -0.082 0.000 1.076 28 R CA -0.083 55.966 56.100 -0.085 0.000 1.160 28 R CB 0.511 30.761 30.300 -0.084 0.000 1.054 28 R HN 0.293 nan 8.270 nan 0.000 0.507 29 D N 1.728 122.078 120.400 -0.083 0.000 2.441 29 D HA 0.054 4.694 4.640 -0.000 0.000 0.231 29 D C 0.671 176.940 176.300 -0.052 0.000 1.073 29 D CA -0.597 53.363 54.000 -0.066 0.000 0.850 29 D CB 1.682 42.445 40.800 -0.061 0.000 1.062 29 D HN 0.694 nan 8.370 nan 0.000 0.524 30 T N -0.052 114.477 114.554 -0.043 0.000 3.025 30 T HA -0.161 4.188 4.350 -0.000 0.000 0.270 30 T C 1.587 176.277 174.700 -0.017 0.000 1.126 30 T CA 1.220 63.300 62.100 -0.034 0.000 1.105 30 T CB -0.197 68.654 68.868 -0.029 0.000 0.884 30 T HN 0.266 nan 8.240 nan 0.000 0.522 31 S N 0.486 116.182 115.700 -0.006 0.000 2.562 31 S HA 0.270 4.740 4.470 -0.000 0.000 0.221 31 S C 0.591 175.214 174.600 0.038 0.000 0.975 31 S CA -0.531 57.679 58.200 0.016 0.000 0.918 31 S CB -0.602 62.611 63.200 0.021 0.000 0.772 31 S HN 0.530 nan 8.310 nan 0.000 0.531 32 L N 2.225 123.463 121.223 0.024 0.000 2.265 32 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 32 L C -0.622 176.259 176.870 0.019 0.000 1.058 32 L CA -0.354 54.514 54.840 0.046 0.000 0.809 32 L CB 1.089 43.135 42.059 -0.022 0.000 1.179 32 L HN 0.251 nan 8.230 nan 0.000 0.429 33 I N 3.957 124.609 120.570 0.136 0.000 2.439 33 I HA 0.295 4.465 4.170 -0.000 0.000 0.283 33 I C -0.746 175.577 176.117 0.345 0.000 1.023 33 I CA -0.413 60.972 61.300 0.142 0.000 1.100 33 I CB 1.236 39.292 38.000 0.092 0.000 1.238 33 I HN 0.463 nan 8.210 nan 0.000 0.445 34 Y N 3.563 123.907 120.300 0.074 0.000 2.320 34 Y HA 0.325 4.875 4.550 -0.000 0.000 0.334 34 Y C 1.488 177.415 175.900 0.045 0.000 1.055 34 Y CA -0.688 57.477 58.100 0.110 0.000 1.143 34 Y CB 2.002 40.552 38.460 0.149 0.000 1.193 34 Y HN 0.842 nan 8.280 nan 0.000 0.477 35 G N 2.372 111.249 108.800 0.128 0.000 2.296 35 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.282 35 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.282 35 G C 0.947 175.851 174.900 0.006 0.000 1.014 35 G CA 0.678 45.793 45.100 0.025 0.000 0.812 35 G HN 1.565 nan 8.290 nan 0.000 0.508 36 G N -1.757 107.063 108.800 0.033 0.000 2.179 36 G HA2 0.080 4.040 3.960 -0.000 0.000 0.257 36 G HA3 0.080 4.040 3.960 -0.000 0.000 0.257 36 G C 0.701 175.607 174.900 0.011 0.000 1.010 36 G CA 1.581 46.691 45.100 0.016 0.000 0.736 36 G HN 2.510 nan 8.290 nan 0.000 0.513 37 T N -2.784 111.787 114.554 0.028 0.000 2.944 37 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 37 T C 0.887 175.599 174.700 0.020 0.000 1.010 37 T CA 0.268 62.378 62.100 0.016 0.000 1.025 37 T CB 1.879 70.758 68.868 0.018 0.000 1.079 37 T HN 0.242 nan 8.240 nan 0.000 0.516 38 D N 0.129 120.534 120.400 0.009 0.000 2.328 38 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 38 D C 0.742 177.036 176.300 -0.010 0.000 1.072 38 D CA -0.383 53.617 54.000 0.000 0.000 0.850 38 D CB -0.466 40.333 40.800 -0.002 0.000 0.922 38 D HN 0.376 nan 8.370 nan 0.000 0.516 39 V N 1.244 121.155 119.914 -0.004 0.000 2.655 39 V HA 0.029 4.148 4.120 -0.000 0.000 0.300 39 V C -0.087 175.975 176.094 -0.053 0.000 1.044 39 V CA -0.329 61.961 62.300 -0.017 0.000 1.095 39 V CB 0.420 32.247 31.823 0.007 0.000 0.952 39 V HN -0.016 nan 8.190 nan 0.000 0.485 40 E N 4.470 124.632 120.200 -0.064 0.000 2.414 40 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 40 E C -0.578 175.947 176.600 -0.125 0.000 1.000 40 E CA 0.206 56.553 56.400 -0.089 0.000 0.914 40 E CB 0.868 30.519 29.700 -0.082 0.000 0.948 40 E HN 0.536 nan 8.360 nan 0.000 0.444 41 V N 4.295 124.103 119.914 -0.177 0.000 2.540 41 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 41 V C 0.199 176.204 176.094 -0.148 0.000 1.035 41 V CA -0.822 61.320 62.300 -0.264 0.000 0.873 41 V CB 1.446 32.911 31.823 -0.597 0.000 0.992 41 V HN 0.592 nan 8.190 nan 0.000 0.428 42 I N 3.625 124.150 120.570 -0.075 0.000 2.710 42 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 42 I C 1.346 177.422 176.117 -0.068 0.000 1.181 42 I CA 0.635 61.910 61.300 -0.041 0.000 1.430 42 I CB 0.552 38.570 38.000 0.031 0.000 1.367 42 I HN 0.786 nan 8.210 nan 0.000 0.577 43 G N 4.107 112.806 108.800 -0.169 0.000 2.616 43 G HA2 0.498 4.458 3.960 -0.000 0.000 0.268 43 G HA3 0.498 4.458 3.960 -0.000 0.000 0.268 43 G C -0.059 174.406 174.900 -0.726 0.000 1.213 43 G CA -0.471 44.435 45.100 -0.323 0.000 0.926 43 G HN 0.853 nan 8.290 nan 0.000 0.523 44 A N 0.342 122.548 122.820 -1.024 0.000 2.466 44 A HA 0.489 4.809 4.320 -0.000 0.000 0.238 44 A C -1.799 175.474 177.584 -0.519 0.000 1.074 44 A CA -0.589 50.764 52.037 -1.141 0.000 0.774 44 A CB -0.459 18.144 19.000 -0.662 0.000 1.015 44 A HN 0.503 nan 8.150 nan 0.000 0.498 45 P HA 0.137 nan 4.420 nan 0.000 0.265 45 P C -0.281 176.907 177.300 -0.187 0.000 1.193 45 P CA 0.321 63.288 63.100 -0.222 0.000 0.765 45 P CB 0.669 32.281 31.700 -0.147 0.000 0.823 46 S N 0.867 116.459 115.700 -0.179 0.000 2.509 46 S HA 0.392 4.861 4.470 -0.000 0.000 0.297 46 S C 1.024 175.538 174.600 -0.143 0.000 1.118 46 S CA -0.239 57.871 58.200 -0.150 0.000 1.074 46 S CB 0.458 63.570 63.200 -0.146 0.000 1.038 46 S HN 0.539 nan 8.310 nan 0.000 0.498 47 T N -0.112 114.378 114.554 -0.108 0.000 3.069 47 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 47 T C 1.360 176.012 174.700 -0.080 0.000 1.053 47 T CA 0.650 62.695 62.100 -0.091 0.000 0.964 47 T CB -0.262 68.568 68.868 -0.063 0.000 1.005 47 T HN 0.672 nan 8.240 nan 0.000 0.532 48 T N -2.168 112.336 114.554 -0.083 0.000 3.000 48 T HA 0.217 4.566 4.350 -0.000 0.000 0.248 48 T C 0.209 174.866 174.700 -0.072 0.000 1.034 48 T CA 0.103 62.165 62.100 -0.064 0.000 1.060 48 T CB 0.138 68.974 68.868 -0.053 0.000 0.983 48 T HN 0.227 nan 8.240 nan 0.000 0.482 49 D N 0.751 121.090 120.400 -0.103 0.000 2.400 49 D HA 0.373 5.013 4.640 -0.000 0.000 0.272 49 D C 0.571 176.757 176.300 -0.191 0.000 1.220 49 D CA -0.412 53.523 54.000 -0.108 0.000 0.897 49 D CB 1.115 41.863 40.800 -0.085 0.000 1.134 49 D HN 0.188 nan 8.370 nan 0.000 0.507 50 K N 0.873 121.091 120.400 -0.303 0.000 2.262 50 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 50 K C 0.092 176.169 176.600 -0.872 0.000 1.049 50 K CA 0.592 56.485 56.287 -0.657 0.000 0.979 50 K CB 0.486 32.398 32.500 -0.981 0.000 0.773 50 K HN 0.212 nan 8.250 nan 0.000 0.474 51 F N 0.248 120.157 119.950 -0.068 0.000 2.579 51 F HA 0.465 4.991 4.527 -0.000 0.000 0.324 51 F C -0.547 175.211 175.800 -0.071 0.000 1.058 51 F CA -1.520 56.439 58.000 -0.069 0.000 0.944 51 F CB 1.246 40.183 39.000 -0.105 0.000 1.245 51 F HN -0.286 nan 8.300 nan 0.000 0.477 52 L N 1.970 123.285 121.223 0.154 0.000 2.386 52 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 52 L C -0.790 176.127 176.870 0.079 0.000 0.993 52 L CA -0.623 54.261 54.840 0.074 0.000 0.819 52 L CB 1.817 43.924 42.059 0.080 0.000 1.294 52 L HN 0.683 nan 8.230 nan 0.000 0.414 53 R N 5.065 125.584 120.500 0.032 0.000 2.338 53 R HA 0.701 5.041 4.340 -0.000 0.000 0.317 53 R C -1.750 174.610 176.300 0.100 0.000 0.968 53 R CA -0.563 55.585 56.100 0.080 0.000 0.849 53 R CB 0.826 31.166 30.300 0.067 0.000 1.128 53 R HN 0.752 nan 8.270 nan 0.000 0.448 54 L N 4.333 125.628 121.223 0.120 0.000 2.333 54 L HA 0.436 4.776 4.340 -0.000 0.000 0.280 54 L C -0.652 176.144 176.870 -0.124 0.000 1.004 54 L CA -0.803 54.083 54.840 0.076 0.000 0.820 54 L CB 1.998 44.104 42.059 0.078 0.000 1.247 54 L HN 0.724 nan 8.230 nan 0.000 0.416 55 N N 3.220 121.872 118.700 -0.081 0.000 2.408 55 N HA 0.459 5.199 4.740 -0.000 0.000 0.280 55 N C -1.278 174.126 175.510 -0.176 0.000 1.002 55 N CA -0.445 52.538 53.050 -0.113 0.000 0.907 55 N CB 1.323 39.822 38.487 0.019 0.000 1.161 55 N HN 0.370 nan 8.380 nan 0.000 0.488 56 F N 1.471 121.490 119.950 0.114 0.000 2.303 56 F HA 0.203 4.730 4.527 -0.000 0.000 0.368 56 F C 0.667 176.490 175.800 0.037 0.000 1.105 56 F CA -0.821 57.216 58.000 0.061 0.000 1.153 56 F CB 0.863 39.934 39.000 0.118 0.000 1.362 56 F HN 0.322 nan 8.300 nan 0.000 0.511 57 Q N 3.314 123.215 119.800 0.169 0.000 2.337 57 Q HA 0.485 4.825 4.340 -0.000 0.000 0.255 57 Q C -0.029 176.021 176.000 0.084 0.000 0.997 57 Q CA -0.397 55.467 55.803 0.102 0.000 0.925 57 Q CB 1.119 29.899 28.738 0.069 0.000 1.212 57 Q HN 0.828 nan 8.270 nan 0.000 0.436 58 G N 3.438 112.278 108.800 0.066 0.000 2.597 58 G HA2 0.406 4.366 3.960 -0.000 0.000 0.317 58 G HA3 0.406 4.366 3.960 -0.000 0.000 0.317 58 G C -2.205 172.710 174.900 0.025 0.000 1.230 58 G CA -1.405 43.719 45.100 0.039 0.000 0.996 58 G HN 0.523 nan 8.290 nan 0.000 0.490 59 P HA 0.029 nan 4.420 nan 0.000 0.219 59 P C 1.488 178.792 177.300 0.006 0.000 1.150 59 P CA 0.838 63.944 63.100 0.010 0.000 0.814 59 P CB 0.266 31.969 31.700 0.005 0.000 0.787 60 R N -1.413 119.088 120.500 0.002 0.000 2.362 60 R HA 0.463 4.802 4.340 -0.000 0.000 0.227 60 R C 0.774 177.073 176.300 -0.002 0.000 0.905 60 R CA 0.193 56.291 56.100 -0.003 0.000 1.067 60 R CB 0.535 30.829 30.300 -0.010 0.000 1.078 60 R HN 0.169 nan 8.270 nan 0.000 0.516 61 G N -0.865 107.938 108.800 0.006 0.000 2.356 61 G HA2 0.036 3.996 3.960 -0.000 0.000 0.300 61 G HA3 0.036 3.996 3.960 -0.000 0.000 0.300 61 G C -1.292 173.622 174.900 0.022 0.000 1.331 61 G CA -0.895 44.209 45.100 0.007 0.000 0.905 61 G HN -0.084 nan 8.290 nan 0.000 0.587 62 T N -0.077 114.491 114.554 0.023 0.000 2.848 62 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 62 T C -0.503 174.225 174.700 0.046 0.000 0.995 62 T CA -0.441 61.689 62.100 0.050 0.000 0.970 62 T CB 1.872 70.765 68.868 0.042 0.000 0.976 62 T HN 0.755 nan 8.240 nan 0.000 0.441 63 V N 2.724 122.706 119.914 0.113 0.000 2.513 63 V HA 0.663 4.783 4.120 -0.000 0.000 0.299 63 V C -0.100 176.116 176.094 0.204 0.000 1.035 63 V CA -0.603 61.777 62.300 0.134 0.000 0.889 63 V CB 2.121 34.006 31.823 0.103 0.000 0.988 63 V HN 0.981 nan 8.190 nan 0.000 0.440 64 S N 4.295 120.068 115.700 0.122 0.000 2.568 64 S HA 0.747 5.217 4.470 -0.000 0.000 0.302 64 S C -0.839 173.920 174.600 0.265 0.000 1.082 64 S CA -0.588 57.663 58.200 0.086 0.000 1.009 64 S CB 1.794 64.987 63.200 -0.012 0.000 1.069 64 S HN 0.548 nan 8.310 nan 0.000 0.500 65 L N 1.630 123.011 121.223 0.263 0.000 2.365 65 L HA 0.732 5.071 4.340 -0.000 0.000 0.273 65 L C 0.075 177.188 176.870 0.405 0.000 1.000 65 L CA -0.566 54.511 54.840 0.396 0.000 0.819 65 L CB 1.808 44.051 42.059 0.307 0.000 1.284 65 L HN 0.843 nan 8.230 nan 0.000 0.418 66 G N 3.992 113.056 108.800 0.440 0.000 2.417 66 G HA2 0.635 4.595 3.960 -0.000 0.000 0.320 66 G HA3 0.635 4.595 3.960 -0.000 0.000 0.320 66 G C -1.401 173.651 174.900 0.254 0.000 1.204 66 G CA -0.292 44.959 45.100 0.250 0.000 0.923 66 G HN 0.252 nan 8.290 nan 0.000 0.466 67 L N 1.144 122.508 121.223 0.235 0.000 2.370 67 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 67 L C 0.515 177.547 176.870 0.270 0.000 1.002 67 L CA -0.811 54.174 54.840 0.242 0.000 0.818 67 L CB 2.208 44.368 42.059 0.168 0.000 1.325 67 L HN 0.471 nan 8.230 nan 0.000 0.418 68 R N 1.413 122.052 120.500 0.232 0.000 2.298 68 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 68 R C 0.797 177.081 176.300 -0.026 0.000 1.068 68 R CA -0.280 55.869 56.100 0.082 0.000 0.957 68 R CB 0.828 31.162 30.300 0.057 0.000 1.003 68 R HN 0.527 nan 8.270 nan 0.000 0.454 69 R N 1.804 122.236 120.500 -0.114 0.000 2.148 69 R HA -0.161 4.179 4.340 -0.000 0.000 0.227 69 R C 1.690 177.921 176.300 -0.115 0.000 1.103 69 R CA 1.662 57.701 56.100 -0.101 0.000 0.983 69 R CB 0.081 30.307 30.300 -0.124 0.000 0.874 69 R HN 0.717 nan 8.270 nan 0.000 0.451 70 E N 0.930 121.040 120.200 -0.151 0.000 2.274 70 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 70 E C 0.558 177.096 176.600 -0.103 0.000 0.996 70 E CA 1.471 57.785 56.400 -0.144 0.000 0.840 70 E CB 0.081 29.683 29.700 -0.162 0.000 0.772 70 E HN 0.390 nan 8.360 nan 0.000 0.491 71 N N -0.204 118.419 118.700 -0.129 0.000 1.938 71 N HA 0.066 4.805 4.740 -0.000 0.000 0.225 71 N C 0.230 175.660 175.510 -0.133 0.000 1.400 71 N CA 0.094 53.059 53.050 -0.140 0.000 0.772 71 N CB 0.065 38.245 38.487 -0.512 0.000 1.124 71 N HN 0.159 nan 8.380 nan 0.000 0.513 72 L N -0.062 121.127 121.223 -0.056 0.000 4.291 72 L HA -0.240 4.100 4.340 -0.000 0.000 0.413 72 L C -0.863 176.120 176.870 0.188 0.000 1.162 72 L CA 0.539 55.391 54.840 0.019 0.000 0.961 72 L CB -1.743 40.270 42.059 -0.077 0.000 2.095 72 L HN 0.168 nan 8.230 nan 0.000 0.838 73 Y N 0.048 120.363 120.300 0.024 0.000 2.346 73 Y HA 0.333 4.883 4.550 -0.000 0.000 0.330 73 Y C 0.895 176.846 175.900 0.084 0.000 1.178 73 Y CA -0.959 57.153 58.100 0.021 0.000 1.331 73 Y CB 0.769 39.245 38.460 0.028 0.000 1.253 73 Y HN -0.247 nan 8.280 nan 0.000 0.529 74 V N 4.853 124.896 119.914 0.214 0.000 2.572 74 V HA 0.062 4.181 4.120 -0.000 0.000 0.291 74 V C 0.916 177.243 176.094 0.389 0.000 1.039 74 V CA 0.214 62.680 62.300 0.276 0.000 1.055 74 V CB 0.937 32.920 31.823 0.265 0.000 0.969 74 V HN 0.776 nan 8.190 nan 0.000 0.482 75 V N 1.729 121.898 119.914 0.424 0.000 3.455 75 V HA 0.833 4.953 4.120 -0.000 0.000 0.250 75 V C 0.487 176.827 176.094 0.409 0.000 1.230 75 V CA 0.792 63.359 62.300 0.444 0.000 1.105 75 V CB 0.225 32.218 31.823 0.284 0.000 0.850 75 V HN 1.136 nan 8.190 nan 0.000 0.461 76 A N -0.083 122.960 122.820 0.372 0.000 2.515 76 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 76 A C -1.589 176.320 177.584 0.542 0.000 1.065 76 A CA -0.113 52.141 52.037 0.362 0.000 0.641 76 A CB 0.772 19.969 19.000 0.328 0.000 1.306 76 A HN 1.570 nan 8.150 nan 0.000 0.441 77 Y N -0.989 119.521 120.300 0.349 0.000 2.571 77 Y HA 0.822 5.372 4.550 -0.000 0.000 0.341 77 Y C -1.628 174.293 175.900 0.036 0.000 1.076 77 Y CA -1.494 56.777 58.100 0.285 0.000 1.029 77 Y CB 1.406 40.113 38.460 0.411 0.000 1.308 77 Y HN 1.199 nan 8.280 nan 0.000 0.461 78 L N 3.323 124.385 121.223 -0.267 0.000 2.362 78 L HA 1.023 5.363 4.340 -0.000 0.000 0.275 78 L C -1.296 175.491 176.870 -0.139 0.000 0.998 78 L CA -0.705 53.827 54.840 -0.515 0.000 0.820 78 L CB 1.498 42.928 42.059 -1.049 0.000 1.270 78 L HN 1.153 nan 8.230 nan 0.000 0.415 79 A N 5.271 128.029 122.820 -0.105 0.000 2.589 79 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 79 A C -1.080 176.500 177.584 -0.007 0.000 1.062 79 A CA -0.674 51.368 52.037 0.008 0.000 0.686 79 A CB 1.215 20.296 19.000 0.136 0.000 1.282 79 A HN 0.727 nan 8.150 nan 0.000 0.404 80 M N 2.452 122.041 119.600 -0.017 0.000 2.235 80 M HA 0.237 4.717 4.480 -0.000 0.000 0.351 80 M C 0.245 176.550 176.300 0.008 0.000 1.178 80 M CA -0.392 54.898 55.300 -0.017 0.000 1.143 80 M CB 0.697 33.283 32.600 -0.023 0.000 1.530 80 M HN 0.940 nan 8.290 nan 0.000 0.461 81 D N 2.182 122.590 120.400 0.013 0.000 2.478 81 D HA 0.028 4.668 4.640 -0.000 0.000 0.274 81 D C 0.702 177.006 176.300 0.007 0.000 1.234 81 D CA -0.438 53.577 54.000 0.025 0.000 1.069 81 D CB -0.016 40.806 40.800 0.038 0.000 1.113 81 D HN 0.643 nan 8.370 nan 0.000 0.571 82 N N -0.545 118.159 118.700 0.007 0.000 2.519 82 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 82 N C 0.845 176.354 175.510 -0.003 0.000 1.062 82 N CA 0.917 53.967 53.050 -0.000 0.000 0.910 82 N CB -0.319 38.168 38.487 0.001 0.000 0.958 82 N HN 0.462 nan 8.380 nan 0.000 0.445 83 A N 0.164 122.982 122.820 -0.003 0.000 2.500 83 A HA 0.225 4.545 4.320 -0.000 0.000 0.267 83 A C 0.260 177.839 177.584 -0.010 0.000 1.290 83 A CA -0.502 51.532 52.037 -0.006 0.000 0.928 83 A CB -0.188 18.808 19.000 -0.006 0.000 1.066 83 A HN 0.163 nan 8.150 nan 0.000 0.516 84 N N -1.156 117.538 118.700 -0.011 0.000 2.708 84 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 84 N C -0.254 175.244 175.510 -0.021 0.000 1.123 84 N CA 1.150 54.191 53.050 -0.015 0.000 0.739 84 N CB -1.656 36.823 38.487 -0.013 0.000 1.113 84 N HN 0.296 nan 8.380 nan 0.000 0.561 85 V N 1.140 121.040 119.914 -0.022 0.000 2.432 85 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 85 V C 0.810 176.875 176.094 -0.049 0.000 1.043 85 V CA -0.618 61.662 62.300 -0.033 0.000 0.925 85 V CB 1.155 32.959 31.823 -0.031 0.000 0.985 85 V HN 0.188 nan 8.190 nan 0.000 0.466 86 N N 4.741 123.403 118.700 -0.064 0.000 2.483 86 N HA 0.353 5.092 4.740 -0.000 0.000 0.264 86 N C -0.336 175.088 175.510 -0.142 0.000 1.197 86 N CA -0.029 52.963 53.050 -0.098 0.000 0.927 86 N CB 0.545 38.974 38.487 -0.096 0.000 1.065 86 N HN 0.571 nan 8.380 nan 0.000 0.461 87 R N 1.188 121.567 120.500 -0.202 0.000 2.686 87 R HA 0.676 5.015 4.340 -0.000 0.000 0.283 87 R C -1.331 174.632 176.300 -0.561 0.000 0.978 87 R CA -0.928 54.955 56.100 -0.362 0.000 0.897 87 R CB 1.958 32.038 30.300 -0.367 0.000 1.192 87 R HN 0.477 nan 8.270 nan 0.000 0.457 88 A N 2.677 125.125 122.820 -0.620 0.000 2.331 88 A HA 0.657 4.977 4.320 -0.000 0.000 0.320 88 A C -1.485 175.696 177.584 -0.673 0.000 1.138 88 A CA -0.528 51.196 52.037 -0.522 0.000 0.790 88 A CB 0.647 19.573 19.000 -0.124 0.000 1.206 88 A HN 0.654 nan 8.150 nan 0.000 0.470 89 Y N 1.604 121.715 120.300 -0.315 0.000 2.341 89 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 89 Y C -0.249 175.575 175.900 -0.127 0.000 0.965 89 Y CA -0.460 57.483 58.100 -0.262 0.000 1.108 89 Y CB 1.418 39.628 38.460 -0.416 0.000 1.180 89 Y HN 0.738 nan 8.280 nan 0.000 0.458 90 Y N -0.567 119.639 120.300 -0.157 0.000 2.605 90 Y HA 0.754 5.304 4.550 -0.000 0.000 0.343 90 Y C -1.735 173.997 175.900 -0.280 0.000 1.036 90 Y CA -2.974 55.009 58.100 -0.195 0.000 1.065 90 Y CB 0.998 39.409 38.460 -0.081 0.000 1.288 90 Y HN 0.398 nan 8.280 nan 0.000 0.481 91 F N 2.602 122.619 119.950 0.113 0.000 2.404 91 F HA 0.355 4.882 4.527 -0.000 0.000 0.358 91 F C 1.439 177.313 175.800 0.122 0.000 1.120 91 F CA -0.649 57.356 58.000 0.008 0.000 1.144 91 F CB 1.570 40.599 39.000 0.048 0.000 1.133 91 F HN 0.629 nan 8.300 nan 0.000 0.495 92 K N 3.111 123.606 120.400 0.159 0.000 2.077 92 K HA -0.273 4.046 4.320 -0.000 0.000 0.213 92 K C 1.713 178.458 176.600 0.242 0.000 1.051 92 K CA 2.190 58.607 56.287 0.216 0.000 0.929 92 K CB -0.262 32.294 32.500 0.094 0.000 0.715 92 K HN 0.681 nan 8.250 nan 0.000 0.451 93 N N -0.491 118.328 118.700 0.199 0.000 2.571 93 N HA -0.113 4.627 4.740 -0.000 0.000 0.189 93 N C 0.733 176.360 175.510 0.193 0.000 1.154 93 N CA 0.680 53.829 53.050 0.165 0.000 0.907 93 N CB 0.193 38.752 38.487 0.121 0.000 0.977 93 N HN 0.312 nan 8.380 nan 0.000 0.449 94 Q N 0.165 120.120 119.800 0.258 0.000 2.423 94 Q HA 0.384 4.724 4.340 -0.000 0.000 0.231 94 Q C 0.540 176.713 176.000 0.288 0.000 0.894 94 Q CA 0.111 56.085 55.803 0.286 0.000 0.938 94 Q CB 1.614 30.558 28.738 0.344 0.000 1.079 94 Q HN 0.421 nan 8.270 nan 0.000 0.552 95 I N 0.257 120.953 120.570 0.209 0.000 3.004 95 I HA 0.239 4.409 4.170 -0.000 0.000 0.305 95 I C -1.013 175.064 176.117 -0.067 0.000 1.312 95 I CA -0.535 60.784 61.300 0.032 0.000 0.992 95 I CB 2.379 40.214 38.000 -0.276 0.000 1.282 95 I HN 0.038 nan 8.210 nan 0.000 0.449 96 T N 0.892 115.367 114.554 -0.132 0.000 2.936 96 T HA 0.277 4.626 4.350 -0.000 0.000 0.282 96 T C 0.876 175.385 174.700 -0.318 0.000 1.003 96 T CA 0.104 62.105 62.100 -0.164 0.000 1.005 96 T CB 1.699 70.533 68.868 -0.057 0.000 1.097 96 T HN 0.586 nan 8.240 nan 0.000 0.532 97 S N 0.315 115.852 115.700 -0.273 0.000 2.370 97 S HA -0.121 4.348 4.470 -0.000 0.000 0.226 97 S C 2.343 176.822 174.600 -0.202 0.000 1.033 97 S CA 1.593 59.630 58.200 -0.271 0.000 1.011 97 S CB -1.240 61.868 63.200 -0.153 0.000 0.852 97 S HN 0.924 nan 8.310 nan 0.000 0.457 98 A N 0.972 123.709 122.820 -0.137 0.000 1.902 98 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 98 A C 1.989 179.501 177.584 -0.121 0.000 1.181 98 A CA 1.715 53.691 52.037 -0.102 0.000 0.623 98 A CB -0.708 18.256 19.000 -0.061 0.000 0.818 98 A HN 0.730 nan 8.150 nan 0.000 0.443 99 E N -0.859 119.257 120.200 -0.142 0.000 2.106 99 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 99 E C 1.873 178.279 176.600 -0.322 0.000 0.984 99 E CA 0.958 57.259 56.400 -0.164 0.000 0.806 99 E CB -0.208 29.430 29.700 -0.104 0.000 0.750 99 E HN 0.456 nan 8.360 nan 0.000 0.458 100 L N 0.959 121.954 121.223 -0.380 0.000 2.141 100 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 100 L C 2.178 178.887 176.870 -0.268 0.000 1.094 100 L CA 1.732 56.322 54.840 -0.416 0.000 0.763 100 L CB -0.486 41.306 42.059 -0.444 0.000 0.908 100 L HN 0.029 nan 8.230 nan 0.000 0.437 101 T N -0.616 113.822 114.554 -0.193 0.000 2.821 101 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 101 T C 1.830 176.467 174.700 -0.105 0.000 1.046 101 T CA 1.219 63.249 62.100 -0.116 0.000 1.139 101 T CB -0.276 68.535 68.868 -0.094 0.000 0.871 101 T HN 0.501 nan 8.240 nan 0.000 0.454 102 A N 0.711 123.451 122.820 -0.132 0.000 1.970 102 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 102 A C 2.157 179.650 177.584 -0.151 0.000 1.170 102 A CA 0.818 52.790 52.037 -0.108 0.000 0.645 102 A CB -0.540 18.413 19.000 -0.079 0.000 0.816 102 A HN 0.398 nan 8.150 nan 0.000 0.447 103 L N -1.697 119.352 121.223 -0.291 0.000 2.023 103 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 103 L C -0.185 176.425 176.870 -0.433 0.000 1.073 103 L CA 1.644 56.191 54.840 -0.488 0.000 0.745 103 L CB -0.257 41.269 42.059 -0.889 0.000 0.900 103 L HN 0.238 nan 8.230 nan 0.000 0.435 104 F N 1.025 120.911 119.950 -0.106 0.000 2.449 104 F HA 0.428 4.955 4.527 -0.001 0.000 0.344 104 F C -1.582 174.166 175.800 -0.087 0.000 1.180 104 F CA -3.063 54.884 58.000 -0.088 0.000 1.209 104 F CB 0.027 38.966 39.000 -0.102 0.000 1.440 104 F HN 0.020 nan 8.300 nan 0.000 0.526 105 P HA -0.189 nan 4.420 nan 0.000 0.222 105 P C 1.026 178.338 177.300 0.020 0.000 1.147 105 P CA 1.338 64.453 63.100 0.025 0.000 0.790 105 P CB 0.241 31.945 31.700 0.008 0.000 0.780 106 E N 0.170 120.390 120.200 0.032 0.000 2.516 106 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 106 E C 0.225 176.812 176.600 -0.022 0.000 1.069 106 E CA 0.349 56.749 56.400 -0.001 0.000 0.876 106 E CB -0.471 29.224 29.700 -0.008 0.000 0.843 106 E HN 0.103 nan 8.360 nan 0.000 0.530 107 V N 3.045 122.951 119.914 -0.014 0.000 2.370 107 V HA 0.160 4.280 4.120 -0.000 0.000 0.283 107 V C 0.437 176.504 176.094 -0.045 0.000 1.023 107 V CA -0.945 61.326 62.300 -0.048 0.000 0.857 107 V CB 1.488 33.273 31.823 -0.064 0.000 0.985 107 V HN 0.191 nan 8.190 nan 0.000 0.443 108 V N 4.216 124.098 119.914 -0.054 0.000 2.881 108 V HA 0.310 4.430 4.120 -0.000 0.000 0.303 108 V C 1.328 177.387 176.094 -0.057 0.000 1.070 108 V CA -0.068 62.203 62.300 -0.049 0.000 1.074 108 V CB 1.196 32.994 31.823 -0.042 0.000 1.012 108 V HN 0.525 nan 8.190 nan 0.000 0.482 109 V N 3.094 122.977 119.914 -0.052 0.000 2.313 109 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 109 V C 2.923 178.990 176.094 -0.045 0.000 1.070 109 V CA 2.991 65.259 62.300 -0.053 0.000 1.057 109 V CB -1.581 30.215 31.823 -0.044 0.000 0.653 109 V HN 1.196 nan 8.190 nan 0.000 0.450 110 A N 0.087 122.883 122.820 -0.040 0.000 2.024 110 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 110 A C 1.777 179.330 177.584 -0.052 0.000 1.164 110 A CA 1.898 53.913 52.037 -0.036 0.000 0.643 110 A CB -0.534 18.447 19.000 -0.031 0.000 0.806 110 A HN 0.616 nan 8.150 nan 0.000 0.451 111 N N 0.288 118.943 118.700 -0.075 0.000 2.314 111 N HA 0.071 4.811 4.740 -0.000 0.000 0.200 111 N C -0.395 175.010 175.510 -0.175 0.000 1.135 111 N CA 0.180 53.158 53.050 -0.120 0.000 0.835 111 N CB 0.282 38.696 38.487 -0.122 0.000 0.989 111 N HN 0.625 nan 8.380 nan 0.000 0.478 112 Q N 0.722 120.457 119.800 -0.107 0.000 2.303 112 Q HA 0.262 4.602 4.340 -0.000 0.000 0.257 112 Q C -0.270 175.736 176.000 0.010 0.000 0.941 112 Q CA -0.058 55.707 55.803 -0.063 0.000 0.931 112 Q CB 1.845 30.568 28.738 -0.025 0.000 1.215 112 Q HN -0.015 nan 8.270 nan 0.000 0.437 113 K N 2.502 122.854 120.400 -0.081 0.000 2.292 113 K HA 0.183 4.503 4.320 -0.000 0.000 0.257 113 K C -1.011 175.432 176.600 -0.261 0.000 0.940 113 K CA -0.537 55.691 56.287 -0.098 0.000 0.811 113 K CB 1.559 33.995 32.500 -0.106 0.000 1.120 113 K HN 0.530 nan 8.250 nan 0.000 0.428 114 Q N 5.263 124.801 119.800 -0.436 0.000 2.288 114 Q HA 0.180 4.519 4.340 -0.000 0.000 0.258 114 Q C -0.713 175.035 176.000 -0.421 0.000 0.957 114 Q CA -0.464 54.840 55.803 -0.832 0.000 0.919 114 Q CB 0.737 29.110 28.738 -0.609 0.000 1.185 114 Q HN 0.615 nan 8.270 nan 0.000 0.408 115 L N 4.009 124.947 121.223 -0.475 0.000 2.456 115 L HA -0.025 4.314 4.340 -0.000 0.000 0.272 115 L C 0.920 177.637 176.870 -0.254 0.000 1.189 115 L CA 0.005 54.608 54.840 -0.394 0.000 0.846 115 L CB 0.516 42.133 42.059 -0.736 0.000 1.111 115 L HN 0.784 nan 8.230 nan 0.000 0.475 116 E N 1.144 121.274 120.200 -0.118 0.000 2.358 116 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 116 E C -0.743 175.943 176.600 0.143 0.000 1.010 116 E CA 0.688 57.114 56.400 0.044 0.000 0.856 116 E CB -0.002 29.778 29.700 0.133 0.000 0.795 116 E HN 0.512 nan 8.360 nan 0.000 0.504 117 Y N -1.851 118.516 120.300 0.112 0.000 2.650 117 Y HA 0.770 5.320 4.550 -0.000 0.000 0.331 117 Y C 0.837 176.872 175.900 0.226 0.000 1.082 117 Y CA -1.938 56.247 58.100 0.141 0.000 1.171 117 Y CB 0.190 38.726 38.460 0.126 0.000 1.326 117 Y HN -0.171 nan 8.280 nan 0.000 0.513 118 G N 0.204 109.184 108.800 0.300 0.000 2.572 118 G HA2 0.281 4.241 3.960 -0.000 0.000 0.261 118 G HA3 0.281 4.241 3.960 -0.000 0.000 0.261 118 G C 0.315 175.173 174.900 -0.069 0.000 1.197 118 G CA -0.420 44.742 45.100 0.103 0.000 0.870 118 G HN 0.840 nan 8.290 nan 0.000 0.548 119 E N 0.261 120.122 120.200 -0.565 0.000 2.489 119 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 119 E C 0.094 176.368 176.600 -0.543 0.000 1.057 119 E CA 0.026 55.774 56.400 -1.087 0.000 0.866 119 E CB -0.304 28.496 29.700 -1.499 0.000 0.916 119 E HN 0.637 nan 8.360 nan 0.000 0.500 120 D N 0.178 120.395 120.400 -0.306 0.000 2.339 120 D HA -0.043 4.597 4.640 -0.000 0.000 0.245 120 D C 0.571 176.805 176.300 -0.110 0.000 1.115 120 D CA -0.604 53.252 54.000 -0.239 0.000 0.917 120 D CB 0.712 41.445 40.800 -0.113 0.000 1.192 120 D HN -0.009 nan 8.370 nan 0.000 0.428 121 Y N 0.063 120.329 120.300 -0.058 0.000 2.151 121 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 121 Y C 2.827 178.720 175.900 -0.012 0.000 1.166 121 Y CA 1.057 59.141 58.100 -0.026 0.000 1.163 121 Y CB 0.003 38.450 38.460 -0.022 0.000 0.974 121 Y HN 0.355 nan 8.280 nan 0.000 0.511 122 Q N -0.098 119.795 119.800 0.154 0.000 2.030 122 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 122 Q C 2.622 178.659 176.000 0.061 0.000 0.986 122 Q CA 1.592 57.446 55.803 0.085 0.000 0.843 122 Q CB -0.809 27.966 28.738 0.063 0.000 0.904 122 Q HN 0.560 nan 8.270 nan 0.000 0.420 123 A N 0.790 123.652 122.820 0.070 0.000 1.902 123 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 123 A C 2.189 179.794 177.584 0.036 0.000 1.181 123 A CA 1.296 53.383 52.037 0.083 0.000 0.623 123 A CB -0.691 18.401 19.000 0.153 0.000 0.818 123 A HN 0.331 nan 8.150 nan 0.000 0.443 124 I N -0.621 120.007 120.570 0.096 0.000 2.252 124 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 124 I C 2.446 178.531 176.117 -0.053 0.000 1.102 124 I CA 1.499 62.818 61.300 0.032 0.000 1.385 124 I CB -0.524 37.600 38.000 0.206 0.000 1.064 124 I HN 0.412 nan 8.210 nan 0.000 0.414 125 E N 1.101 121.309 120.200 0.014 0.000 2.110 125 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 125 E C 2.133 178.702 176.600 -0.052 0.000 0.988 125 E CA 1.079 57.471 56.400 -0.013 0.000 0.804 125 E CB 0.001 29.705 29.700 0.006 0.000 0.745 125 E HN 0.431 nan 8.360 nan 0.000 0.458 126 K N 0.499 120.865 120.400 -0.057 0.000 2.147 126 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 126 K C 1.666 178.201 176.600 -0.108 0.000 1.049 126 K CA 0.786 57.034 56.287 -0.065 0.000 0.936 126 K CB -0.046 32.428 32.500 -0.043 0.000 0.722 126 K HN 0.115 nan 8.250 nan 0.000 0.446 127 N N 0.654 119.237 118.700 -0.196 0.000 2.463 127 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 127 N C 1.441 176.844 175.510 -0.178 0.000 1.078 127 N CA 0.461 53.357 53.050 -0.257 0.000 0.902 127 N CB 0.286 38.425 38.487 -0.580 0.000 0.970 127 N HN 0.144 nan 8.380 nan 0.000 0.451 128 A N 1.286 124.026 122.820 -0.133 0.000 2.119 128 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 128 A C 0.744 178.290 177.584 -0.065 0.000 1.152 128 A CA 0.414 52.401 52.037 -0.084 0.000 0.708 128 A CB -0.008 18.954 19.000 -0.062 0.000 0.805 128 A HN 0.129 nan 8.150 nan 0.000 0.460 129 K N -0.636 119.726 120.400 -0.064 0.000 3.148 129 K HA -0.177 4.143 4.320 -0.000 0.000 0.267 129 K C -0.746 175.830 176.600 -0.041 0.000 0.996 129 K CA 0.808 57.066 56.287 -0.048 0.000 0.737 129 K CB -1.938 30.535 32.500 -0.044 0.000 1.308 129 K HN 0.633 nan 8.250 nan 0.000 0.470 130 I N 1.178 121.723 120.570 -0.042 0.000 2.471 130 I HA -0.023 4.147 4.170 -0.000 0.000 0.286 130 I C 1.865 177.962 176.117 -0.033 0.000 1.079 130 I CA 0.250 61.526 61.300 -0.039 0.000 1.398 130 I CB 0.942 38.915 38.000 -0.044 0.000 1.403 130 I HN 0.232 nan 8.210 nan 0.000 0.530 131 T N -0.422 114.114 114.554 -0.030 0.000 3.069 131 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 131 T C 0.667 175.353 174.700 -0.023 0.000 1.053 131 T CA -0.133 61.952 62.100 -0.025 0.000 0.964 131 T CB -0.205 68.649 68.868 -0.023 0.000 1.005 131 T HN 0.668 nan 8.240 nan 0.000 0.532 132 T N -1.609 112.929 114.554 -0.026 0.000 2.950 132 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 132 T C 1.106 175.791 174.700 -0.024 0.000 1.035 132 T CA -0.122 61.965 62.100 -0.023 0.000 1.028 132 T CB 1.232 70.086 68.868 -0.024 0.000 1.109 132 T HN 0.717 nan 8.240 nan 0.000 0.514 133 G N 2.471 111.260 108.800 -0.020 0.000 2.614 133 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.303 133 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.303 133 G C 0.400 175.288 174.900 -0.019 0.000 1.270 133 G CA 0.803 45.891 45.100 -0.019 0.000 0.988 133 G HN 1.227 nan 8.290 nan 0.000 0.551 134 D N 0.623 121.011 120.400 -0.021 0.000 2.349 134 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 134 D C 1.318 177.604 176.300 -0.023 0.000 1.029 134 D CA 1.051 55.039 54.000 -0.019 0.000 0.879 134 D CB -0.250 40.538 40.800 -0.019 0.000 0.906 134 D HN 0.941 nan 8.370 nan 0.000 0.528 135 Q N -0.721 119.062 119.800 -0.028 0.000 2.494 135 Q HA -0.209 4.131 4.340 -0.000 0.000 0.266 135 Q C -0.256 175.722 176.000 -0.037 0.000 1.053 135 Q CA 0.901 56.685 55.803 -0.032 0.000 1.029 135 Q CB -2.434 26.288 28.738 -0.026 0.000 1.423 135 Q HN 0.607 nan 8.270 nan 0.000 0.516 136 S N -0.716 114.957 115.700 -0.045 0.000 2.758 136 S HA 0.535 5.005 4.470 -0.000 0.000 0.292 136 S C 1.055 175.606 174.600 -0.080 0.000 1.131 136 S CA -0.382 57.782 58.200 -0.059 0.000 0.997 136 S CB 1.632 64.794 63.200 -0.064 0.000 1.111 136 S HN 0.424 nan 8.310 nan 0.000 0.552 137 R N 0.605 121.036 120.500 -0.115 0.000 2.159 137 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 137 R C 1.893 178.114 176.300 -0.131 0.000 1.131 137 R CA 1.554 57.573 56.100 -0.136 0.000 0.982 137 R CB -0.601 29.570 30.300 -0.214 0.000 0.868 137 R HN 0.720 nan 8.270 nan 0.000 0.453 138 K N 1.201 121.529 120.400 -0.121 0.000 2.152 138 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 138 K C 1.712 178.261 176.600 -0.084 0.000 1.048 138 K CA 1.841 58.070 56.287 -0.097 0.000 0.933 138 K CB 0.023 32.480 32.500 -0.072 0.000 0.721 138 K HN 0.134 nan 8.250 nan 0.000 0.447 139 E N 0.601 120.756 120.200 -0.075 0.000 2.409 139 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 139 E C 1.513 178.067 176.600 -0.077 0.000 1.024 139 E CA 0.671 57.031 56.400 -0.065 0.000 0.861 139 E CB 0.027 29.695 29.700 -0.053 0.000 0.788 139 E HN 0.383 nan 8.360 nan 0.000 0.521 140 L N -1.340 119.826 121.223 -0.096 0.000 2.375 140 L HA 0.243 4.583 4.340 -0.000 0.000 0.215 140 L C 1.319 178.102 176.870 -0.145 0.000 1.108 140 L CA 0.213 54.988 54.840 -0.108 0.000 0.830 140 L CB -0.512 41.483 42.059 -0.107 0.000 0.959 140 L HN 0.286 nan 8.230 nan 0.000 0.457 141 G N 0.340 109.038 108.800 -0.171 0.000 2.698 141 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.225 141 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.225 141 G C -0.947 173.731 174.900 -0.370 0.000 1.345 141 G CA -0.530 44.414 45.100 -0.259 0.000 0.871 141 G HN 0.051 nan 8.290 nan 0.000 0.540 142 L N -0.225 120.597 121.223 -0.668 0.000 2.389 142 L HA 0.866 5.206 4.340 -0.000 0.000 0.249 142 L C 0.650 176.993 176.870 -0.878 0.000 1.083 142 L CA -0.289 54.114 54.840 -0.729 0.000 0.876 142 L CB 2.245 43.855 42.059 -0.748 0.000 1.489 142 L HN 2.561 nan 8.230 nan 0.000 0.412 143 G N -0.154 108.359 108.800 -0.477 0.000 2.402 143 G HA2 0.045 4.005 3.960 -0.000 0.000 0.666 143 G HA3 0.045 4.005 3.960 -0.000 0.000 0.666 143 G C -0.110 174.646 174.900 -0.239 0.000 1.402 143 G CA -0.749 44.221 45.100 -0.216 0.000 0.920 143 G HN 0.328 nan 8.290 nan 0.000 0.651 144 I N 0.841 121.225 120.570 -0.311 0.000 2.163 144 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 144 I C 2.521 178.468 176.117 -0.283 0.000 1.085 144 I CA 1.637 62.708 61.300 -0.383 0.000 1.347 144 I CB -0.906 36.691 38.000 -0.672 0.000 1.044 144 I HN 0.588 nan 8.210 nan 0.000 0.408 145 N N 0.763 119.307 118.700 -0.260 0.000 2.223 145 N HA -0.167 4.572 4.740 -0.000 0.000 0.185 145 N C 1.803 177.221 175.510 -0.153 0.000 1.016 145 N CA 0.820 53.760 53.050 -0.183 0.000 0.863 145 N CB -0.425 37.971 38.487 -0.152 0.000 0.983 145 N HN 0.247 nan 8.380 nan 0.000 0.429 146 L N 0.478 121.598 121.223 -0.171 0.000 2.072 146 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 146 L C 1.956 178.739 176.870 -0.144 0.000 1.079 146 L CA 1.086 55.832 54.840 -0.156 0.000 0.752 146 L CB -0.773 41.169 42.059 -0.194 0.000 0.906 146 L HN 0.068 nan 8.230 nan 0.000 0.436 147 L N -0.373 120.746 121.223 -0.174 0.000 2.046 147 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 147 L C 2.342 179.128 176.870 -0.140 0.000 1.077 147 L CA 1.862 56.594 54.840 -0.181 0.000 0.747 147 L CB -0.565 41.345 42.059 -0.249 0.000 0.896 147 L HN 0.307 nan 8.230 nan 0.000 0.432 148 I N -1.057 119.432 120.570 -0.136 0.000 2.179 148 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 148 I C 2.195 178.266 176.117 -0.077 0.000 1.088 148 I CA 1.781 63.022 61.300 -0.100 0.000 1.357 148 I CB -0.734 37.209 38.000 -0.096 0.000 1.051 148 I HN 0.281 nan 8.210 nan 0.000 0.409 149 T N 0.698 115.205 114.554 -0.079 0.000 2.746 149 T HA -0.137 4.212 4.350 -0.000 0.000 0.267 149 T C 1.929 176.600 174.700 -0.049 0.000 1.039 149 T CA 1.178 63.240 62.100 -0.063 0.000 1.142 149 T CB -0.084 68.743 68.868 -0.067 0.000 0.866 149 T HN 0.152 nan 8.240 nan 0.000 0.444 150 M N 0.575 120.155 119.600 -0.033 0.000 2.175 150 M HA 0.098 4.578 4.480 -0.000 0.000 0.264 150 M C 2.285 178.592 176.300 0.013 0.000 1.063 150 M CA 1.181 56.496 55.300 0.026 0.000 1.119 150 M CB -1.145 31.506 32.600 0.085 0.000 1.377 150 M HN 0.281 nan 8.290 nan 0.000 0.415 151 I N 0.201 120.757 120.570 -0.023 0.000 2.286 151 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 151 I C 1.809 177.833 176.117 -0.154 0.000 1.115 151 I CA 1.038 62.242 61.300 -0.160 0.000 1.392 151 I CB -0.511 37.434 38.000 -0.092 0.000 1.065 151 I HN 0.239 nan 8.210 nan 0.000 0.418 152 D N 0.911 121.257 120.400 -0.090 0.000 2.221 152 D HA -0.133 4.506 4.640 -0.000 0.000 0.204 152 D C 2.125 178.378 176.300 -0.078 0.000 0.982 152 D CA 1.425 55.381 54.000 -0.073 0.000 0.857 152 D CB -0.273 40.495 40.800 -0.054 0.000 0.934 152 D HN 0.436 nan 8.370 nan 0.000 0.475 153 G N 0.439 109.188 108.800 -0.086 0.000 2.572 153 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 153 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 153 G C 1.620 176.459 174.900 -0.102 0.000 1.133 153 G CA 0.984 46.038 45.100 -0.076 0.000 0.791 153 G HN 0.368 nan 8.290 nan 0.000 0.538 154 V N -2.836 116.976 119.914 -0.172 0.000 3.572 154 V HA 0.304 4.424 4.120 -0.000 0.000 0.260 154 V C 0.653 176.676 176.094 -0.117 0.000 1.324 154 V CA -0.136 62.059 62.300 -0.175 0.000 1.068 154 V CB -0.488 31.123 31.823 -0.353 0.000 0.837 154 V HN 0.229 nan 8.190 nan 0.000 0.450 155 N N 2.389 121.012 118.700 -0.129 0.000 2.427 155 N HA 0.051 4.791 4.740 -0.000 0.000 0.269 155 N C -0.181 175.303 175.510 -0.044 0.000 1.235 155 N CA 0.083 53.087 53.050 -0.077 0.000 0.934 155 N CB 0.069 38.513 38.487 -0.072 0.000 1.121 155 N HN 0.468 nan 8.380 nan 0.000 0.480 156 K N 0.935 121.319 120.400 -0.027 0.000 3.148 156 K HA -0.170 4.150 4.320 -0.000 0.000 0.267 156 K C -0.861 175.730 176.600 -0.016 0.000 0.996 156 K CA 0.813 57.090 56.287 -0.017 0.000 0.737 156 K CB -0.611 31.878 32.500 -0.017 0.000 1.308 156 K HN 0.614 nan 8.250 nan 0.000 0.470 157 K N -0.177 120.215 120.400 -0.013 0.000 2.444 157 K HA 0.430 4.750 4.320 -0.000 0.000 0.252 157 K C -0.014 176.587 176.600 0.001 0.000 0.993 157 K CA -0.939 55.341 56.287 -0.013 0.000 0.847 157 K CB 1.774 34.258 32.500 -0.027 0.000 1.340 157 K HN -0.072 nan 8.250 nan 0.000 0.446 158 V N 1.873 121.787 119.914 0.001 0.000 2.637 158 V HA 0.137 4.256 4.120 -0.000 0.000 0.296 158 V C 1.010 177.107 176.094 0.005 0.000 1.046 158 V CA -0.340 61.967 62.300 0.010 0.000 1.066 158 V CB 0.479 32.306 31.823 0.006 0.000 0.968 158 V HN 0.564 nan 8.190 nan 0.000 0.483 159 R N 3.545 124.055 120.500 0.016 0.000 2.458 159 R HA 0.285 4.625 4.340 -0.000 0.000 0.303 159 R C -1.211 175.081 176.300 -0.014 0.000 1.013 159 R CA -0.056 56.035 56.100 -0.015 0.000 1.026 159 R CB 0.373 30.657 30.300 -0.026 0.000 0.948 159 R HN 0.553 nan 8.270 nan 0.000 0.417 160 V N 7.166 127.066 119.914 -0.024 0.000 2.376 160 V HA 0.036 4.155 4.120 -0.000 0.000 0.287 160 V C 1.319 177.405 176.094 -0.014 0.000 1.015 160 V CA -0.541 61.750 62.300 -0.014 0.000 0.834 160 V CB 1.481 33.294 31.823 -0.017 0.000 1.001 160 V HN 0.831 nan 8.190 nan 0.000 0.428 161 V N 2.844 122.758 119.914 0.001 0.000 2.380 161 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 161 V C 2.176 178.257 176.094 -0.022 0.000 1.063 161 V CA 2.390 64.699 62.300 0.016 0.000 1.055 161 V CB -0.724 31.119 31.823 0.032 0.000 0.657 161 V HN 0.872 nan 8.190 nan 0.000 0.455 162 K N 0.257 120.637 120.400 -0.033 0.000 2.032 162 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 162 K C 1.975 178.557 176.600 -0.029 0.000 1.048 162 K CA 2.186 58.447 56.287 -0.043 0.000 0.927 162 K CB -0.384 32.094 32.500 -0.037 0.000 0.712 162 K HN 0.581 nan 8.250 nan 0.000 0.441 163 D N 0.402 120.790 120.400 -0.021 0.000 2.149 163 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 163 D C 1.822 178.128 176.300 0.009 0.000 0.972 163 D CA 0.965 54.958 54.000 -0.013 0.000 0.835 163 D CB -0.049 40.736 40.800 -0.026 0.000 0.966 163 D HN 0.474 nan 8.370 nan 0.000 0.476 164 E N 0.987 121.188 120.200 0.002 0.000 2.051 164 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 164 E C 2.014 178.657 176.600 0.073 0.000 0.991 164 E CA 1.124 57.532 56.400 0.014 0.000 0.799 164 E CB 0.022 29.732 29.700 0.017 0.000 0.748 164 E HN 0.119 nan 8.360 nan 0.000 0.449 165 A N 1.343 124.196 122.820 0.055 0.000 1.902 165 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 165 A C 2.212 179.807 177.584 0.019 0.000 1.181 165 A CA 1.597 53.657 52.037 0.039 0.000 0.623 165 A CB -0.508 18.432 19.000 -0.099 0.000 0.818 165 A HN 0.219 nan 8.150 nan 0.000 0.443 166 R N -1.821 118.683 120.500 0.006 0.000 2.096 166 R HA -0.086 4.253 4.340 -0.000 0.000 0.235 166 R C 2.032 178.331 176.300 -0.001 0.000 1.127 166 R CA 1.529 57.624 56.100 -0.007 0.000 0.968 166 R CB -0.497 29.795 30.300 -0.013 0.000 0.861 166 R HN 0.684 nan 8.270 nan 0.000 0.440 167 F N 1.405 121.292 119.950 -0.104 0.000 2.102 167 F HA -0.150 4.376 4.527 -0.000 0.000 0.298 167 F C 1.848 177.589 175.800 -0.100 0.000 1.105 167 F CA 1.319 59.238 58.000 -0.135 0.000 1.239 167 F CB -0.157 38.724 39.000 -0.197 0.000 0.991 167 F HN -0.116 nan 8.300 nan 0.000 0.474 168 L N 0.280 121.252 121.223 -0.418 0.000 2.042 168 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 168 L C 2.533 179.289 176.870 -0.190 0.000 1.076 168 L CA 1.298 55.906 54.840 -0.387 0.000 0.749 168 L CB -0.795 41.251 42.059 -0.021 0.000 0.893 168 L HN 0.298 nan 8.230 nan 0.000 0.432 169 L N -0.691 120.490 121.223 -0.069 0.000 2.012 169 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 169 L C 2.516 179.358 176.870 -0.045 0.000 1.073 169 L CA 1.121 55.973 54.840 0.020 0.000 0.748 169 L CB -0.442 41.618 42.059 0.001 0.000 0.891 169 L HN 0.253 nan 8.230 nan 0.000 0.431 170 I N -0.067 120.419 120.570 -0.140 0.000 2.286 170 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 170 I C 2.834 178.846 176.117 -0.175 0.000 1.104 170 I CA 1.445 62.653 61.300 -0.154 0.000 1.397 170 I CB -1.586 36.315 38.000 -0.165 0.000 1.072 170 I HN 0.150 nan 8.210 nan 0.000 0.417 171 A N 1.268 123.882 122.820 -0.343 0.000 1.902 171 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 171 A C 2.378 179.964 177.584 0.002 0.000 1.181 171 A CA 1.415 53.280 52.037 -0.287 0.000 0.623 171 A CB -0.761 17.846 19.000 -0.655 0.000 0.818 171 A HN 0.365 nan 8.150 nan 0.000 0.443 172 I N -0.619 119.947 120.570 -0.007 0.000 2.226 172 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 172 I C 2.790 178.991 176.117 0.140 0.000 1.100 172 I CA 1.580 62.938 61.300 0.097 0.000 1.374 172 I CB -0.464 37.596 38.000 0.100 0.000 1.057 172 I HN 0.443 nan 8.210 nan 0.000 0.413 173 Q N -0.137 119.740 119.800 0.128 0.000 2.119 173 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 173 Q C 2.177 178.264 176.000 0.145 0.000 0.972 173 Q CA 1.182 57.063 55.803 0.131 0.000 0.847 173 Q CB -0.055 28.718 28.738 0.059 0.000 0.903 173 Q HN 0.433 nan 8.270 nan 0.000 0.433 174 M N 0.077 119.760 119.600 0.139 0.000 2.562 174 M HA -0.037 4.442 4.480 -0.000 0.000 0.257 174 M C 1.748 178.274 176.300 0.377 0.000 1.099 174 M CA 1.180 56.624 55.300 0.240 0.000 1.099 174 M CB -0.554 32.132 32.600 0.143 0.000 1.427 174 M HN 0.344 nan 8.290 nan 0.000 0.489 175 T N -2.707 112.029 114.554 0.302 0.000 3.478 175 T HA 0.349 4.698 4.350 -0.000 0.000 0.223 175 T C 1.937 176.707 174.700 0.116 0.000 0.958 175 T CA 0.527 62.804 62.100 0.295 0.000 1.324 175 T CB -0.505 68.604 68.868 0.402 0.000 1.262 175 T HN 0.111 nan 8.240 nan 0.000 0.379 176 A N 2.096 124.970 122.820 0.090 0.000 1.865 176 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 176 A C 2.384 179.928 177.584 -0.068 0.000 1.191 176 A CA 1.856 53.885 52.037 -0.012 0.000 0.623 176 A CB -0.870 18.134 19.000 0.008 0.000 0.826 176 A HN 0.598 nan 8.150 nan 0.000 0.444 177 E N -0.114 120.112 120.200 0.044 0.000 2.072 177 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 177 E C 2.332 179.006 176.600 0.122 0.000 0.985 177 E CA 1.247 57.719 56.400 0.120 0.000 0.801 177 E CB -0.719 29.125 29.700 0.239 0.000 0.750 177 E HN 0.582 nan 8.360 nan 0.000 0.452 178 A N 1.541 124.433 122.820 0.121 0.000 1.972 178 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 178 A C 2.404 179.975 177.584 -0.020 0.000 1.169 178 A CA 1.875 53.981 52.037 0.114 0.000 0.635 178 A CB -0.459 18.666 19.000 0.208 0.000 0.810 178 A HN 0.261 nan 8.150 nan 0.000 0.446 179 A N -0.091 122.672 122.820 -0.096 0.000 1.898 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 179 A C 2.250 179.684 177.584 -0.249 0.000 1.181 179 A CA 1.452 53.383 52.037 -0.178 0.000 0.620 179 A CB -0.395 18.489 19.000 -0.194 0.000 0.819 179 A HN 0.549 nan 8.150 nan 0.000 0.442 180 R N -1.877 118.379 120.500 -0.407 0.000 2.090 180 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 180 R C -0.594 175.198 176.300 -0.846 0.000 1.110 180 R CA 0.711 56.365 56.100 -0.743 0.000 0.973 180 R CB -0.115 29.344 30.300 -1.403 0.000 0.869 180 R HN 0.475 nan 8.270 nan 0.000 0.440 181 F N 0.010 119.873 119.950 -0.145 0.000 2.403 181 F HA 0.398 4.925 4.527 -0.000 0.000 0.355 181 F C 1.002 176.707 175.800 -0.158 0.000 1.119 181 F CA -0.952 56.911 58.000 -0.228 0.000 1.007 181 F CB 1.328 40.099 39.000 -0.382 0.000 1.194 181 F HN -0.303 nan 8.300 nan 0.000 0.443 182 R N 0.973 121.479 120.500 0.010 0.000 2.193 182 R HA -0.204 4.136 4.340 -0.000 0.000 0.229 182 R C 1.494 177.822 176.300 0.046 0.000 1.110 182 R CA 1.133 57.246 56.100 0.022 0.000 0.988 182 R CB -0.250 30.062 30.300 0.019 0.000 0.871 182 R HN 0.705 nan 8.270 nan 0.000 0.458 183 Y N 1.534 121.774 120.300 -0.100 0.000 2.181 183 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 183 Y C 1.928 177.826 175.900 -0.003 0.000 1.146 183 Y CA 1.395 59.451 58.100 -0.074 0.000 1.164 183 Y CB -0.135 38.220 38.460 -0.176 0.000 0.982 183 Y HN -0.079 nan 8.280 nan 0.000 0.515 184 I N 0.049 120.651 120.570 0.054 0.000 2.252 184 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 184 I C 2.592 178.768 176.117 0.098 0.000 1.102 184 I CA 1.735 63.084 61.300 0.082 0.000 1.385 184 I CB -0.562 37.546 38.000 0.179 0.000 1.064 184 I HN 0.324 nan 8.210 nan 0.000 0.414 185 Q N 1.313 121.181 119.800 0.114 0.000 2.061 185 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 185 Q C 1.930 178.004 176.000 0.125 0.000 0.984 185 Q CA 1.925 57.839 55.803 0.184 0.000 0.846 185 Q CB -0.008 28.787 28.738 0.096 0.000 0.902 185 Q HN 0.453 nan 8.270 nan 0.000 0.421 186 N N 0.545 119.245 118.700 -0.000 0.000 2.166 186 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 186 N C 1.808 177.229 175.510 -0.148 0.000 1.019 186 N CA 0.966 53.978 53.050 -0.064 0.000 0.856 186 N CB -0.277 38.153 38.487 -0.095 0.000 0.993 186 N HN 0.299 nan 8.380 nan 0.000 0.426 187 L N 0.142 121.224 121.223 -0.235 0.000 2.056 187 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 187 L C 2.082 178.716 176.870 -0.394 0.000 1.078 187 L CA 0.725 55.344 54.840 -0.367 0.000 0.749 187 L CB -0.303 41.586 42.059 -0.283 0.000 0.901 187 L HN -0.009 nan 8.230 nan 0.000 0.433 188 V N -0.212 119.694 119.914 -0.014 0.000 2.295 188 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 188 V C 2.725 178.880 176.094 0.100 0.000 1.049 188 V CA 2.373 64.747 62.300 0.122 0.000 1.024 188 V CB -1.003 30.926 31.823 0.176 0.000 0.648 188 V HN 0.674 nan 8.190 nan 0.000 0.447 189 T N -1.572 113.066 114.554 0.141 0.000 2.904 189 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 189 T C 1.854 176.589 174.700 0.058 0.000 1.059 189 T CA 1.568 63.765 62.100 0.162 0.000 1.137 189 T CB -0.282 68.648 68.868 0.103 0.000 0.879 189 T HN 0.474 nan 8.240 nan 0.000 0.467 190 K N 1.267 121.630 120.400 -0.061 0.000 2.148 190 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 190 K C 1.447 177.969 176.600 -0.130 0.000 1.050 190 K CA 1.170 57.391 56.287 -0.111 0.000 0.942 190 K CB -0.067 32.324 32.500 -0.182 0.000 0.724 190 K HN 0.311 nan 8.250 nan 0.000 0.446 191 N N 0.123 118.693 118.700 -0.217 0.000 2.203 191 N HA -0.011 4.729 4.740 -0.000 0.000 0.207 191 N C -0.527 174.964 175.510 -0.032 0.000 1.130 191 N CA -0.157 52.772 53.050 -0.202 0.000 0.861 191 N CB 0.231 38.410 38.487 -0.513 0.000 1.005 191 N HN 0.038 nan 8.380 nan 0.000 0.507 192 F N 4.115 124.008 119.950 -0.094 0.000 2.604 192 F HA -0.015 4.512 4.527 -0.000 0.000 0.393 192 F C -1.076 174.703 175.800 -0.034 0.000 1.043 192 F CA -0.668 57.300 58.000 -0.054 0.000 1.227 192 F CB 0.934 39.905 39.000 -0.047 0.000 1.016 192 F HN 0.075 nan 8.300 nan 0.000 0.556 193 P HA 0.075 nan 4.420 nan 0.000 0.280 193 P C -0.784 176.280 177.300 -0.393 0.000 1.431 193 P CA -0.104 62.465 63.100 -0.885 0.000 1.058 193 P CB 0.137 31.318 31.700 -0.864 0.000 1.521 194 N N 1.783 120.386 118.700 -0.163 0.000 2.381 194 N HA 0.003 4.742 4.740 -0.000 0.000 0.241 194 N C 0.346 175.883 175.510 0.044 0.000 1.279 194 N CA 0.398 53.418 53.050 -0.050 0.000 0.896 194 N CB 1.080 39.570 38.487 0.005 0.000 1.118 194 N HN 0.164 nan 8.380 nan 0.000 0.438 195 K N 1.049 121.448 120.400 -0.003 0.000 2.218 195 K HA 0.268 4.588 4.320 -0.000 0.000 0.276 195 K C -0.907 175.731 176.600 0.064 0.000 1.022 195 K CA -0.158 56.091 56.287 -0.064 0.000 0.946 195 K CB 0.348 32.783 32.500 -0.108 0.000 1.000 195 K HN 0.492 nan 8.250 nan 0.000 0.468 196 F N -0.220 119.683 119.950 -0.079 0.000 2.685 196 F HA 0.409 4.936 4.527 -0.000 0.000 0.315 196 F C -0.980 174.791 175.800 -0.049 0.000 1.126 196 F CA -1.435 56.530 58.000 -0.058 0.000 0.950 196 F CB 0.559 39.525 39.000 -0.056 0.000 1.360 196 F HN 0.302 nan 8.300 nan 0.000 0.469 197 D N 1.310 121.784 120.400 0.124 0.000 2.345 197 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 197 D C -0.054 176.285 176.300 0.065 0.000 1.108 197 D CA 0.120 54.137 54.000 0.028 0.000 0.894 197 D CB 1.822 42.659 40.800 0.062 0.000 1.203 197 D HN 0.622 nan 8.370 nan 0.000 0.430 198 S N 0.890 116.569 115.700 -0.034 0.000 2.652 198 S HA 0.322 4.792 4.470 -0.000 0.000 0.267 198 S C -0.192 174.448 174.600 0.066 0.000 1.201 198 S CA -0.377 57.828 58.200 0.010 0.000 0.996 198 S CB 0.716 63.880 63.200 -0.060 0.000 1.054 198 S HN 0.384 nan 8.310 nan 0.000 0.561 199 E N -0.197 120.052 120.200 0.081 0.000 2.446 199 E HA 0.358 4.708 4.350 -0.000 0.000 0.276 199 E C 0.087 176.714 176.600 0.045 0.000 0.969 199 E CA -0.976 55.472 56.400 0.079 0.000 0.800 199 E CB 0.683 30.463 29.700 0.134 0.000 1.341 199 E HN 0.460 nan 8.360 nan 0.000 0.460 200 N N 0.984 119.702 118.700 0.029 0.000 2.166 200 N HA -0.161 4.578 4.740 -0.000 0.000 0.186 200 N C 1.410 176.918 175.510 -0.003 0.000 1.019 200 N CA 1.142 54.200 53.050 0.014 0.000 0.856 200 N CB 0.001 38.499 38.487 0.020 0.000 0.993 200 N HN 0.390 nan 8.380 nan 0.000 0.426 201 K N 1.045 121.421 120.400 -0.039 0.000 2.097 201 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 201 K C 1.775 178.289 176.600 -0.144 0.000 1.049 201 K CA 0.708 56.858 56.287 -0.229 0.000 0.933 201 K CB 0.111 32.358 32.500 -0.421 0.000 0.717 201 K HN -0.108 nan 8.250 nan 0.000 0.442 202 V N 1.657 121.608 119.914 0.062 0.000 2.295 202 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 202 V C 2.299 178.409 176.094 0.027 0.000 1.049 202 V CA 1.406 63.787 62.300 0.135 0.000 1.024 202 V CB -0.343 31.564 31.823 0.141 0.000 0.648 202 V HN 0.337 nan 8.190 nan 0.000 0.447 203 I N -0.157 120.408 120.570 -0.008 0.000 2.252 203 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 203 I C 2.549 178.665 176.117 -0.002 0.000 1.102 203 I CA 1.489 62.770 61.300 -0.032 0.000 1.385 203 I CB -1.394 36.581 38.000 -0.042 0.000 1.064 203 I HN 0.433 nan 8.210 nan 0.000 0.414 204 Q N -0.171 119.632 119.800 0.005 0.000 2.124 204 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 204 Q C 2.277 178.306 176.000 0.048 0.000 0.977 204 Q CA 1.547 57.383 55.803 0.055 0.000 0.850 204 Q CB -0.199 28.622 28.738 0.138 0.000 0.901 204 Q HN 0.301 nan 8.270 nan 0.000 0.429 205 F N 1.242 121.104 119.950 -0.148 0.000 2.075 205 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 205 F C 2.378 177.842 175.800 -0.559 0.000 1.113 205 F CA 1.479 59.180 58.000 -0.499 0.000 1.218 205 F CB -0.454 37.922 39.000 -1.041 0.000 0.984 205 F HN 0.082 nan 8.300 nan 0.000 0.472 206 Q N -0.302 119.384 119.800 -0.189 0.000 2.061 206 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 206 Q C 2.285 178.451 176.000 0.278 0.000 0.984 206 Q CA 2.270 58.140 55.803 0.112 0.000 0.846 206 Q CB -0.622 28.189 28.738 0.121 0.000 0.902 206 Q HN 0.488 nan 8.270 nan 0.000 0.421 207 V N -1.568 118.464 119.914 0.197 0.000 2.970 207 V HA -0.028 4.092 4.120 -0.000 0.000 0.260 207 V C 1.493 177.741 176.094 0.256 0.000 1.100 207 V CA 1.428 63.860 62.300 0.220 0.000 1.122 207 V CB -0.167 31.747 31.823 0.151 0.000 0.721 207 V HN 0.309 nan 8.190 nan 0.000 0.483 208 S N -2.928 112.937 115.700 0.275 0.000 2.601 208 S HA 0.108 4.577 4.470 -0.000 0.000 0.244 208 S C 0.910 175.711 174.600 0.336 0.000 1.001 208 S CA -0.298 58.062 58.200 0.267 0.000 0.984 208 S CB -0.534 62.798 63.200 0.220 0.000 0.842 208 S HN 0.728 nan 8.310 nan 0.000 0.474 209 W N 2.970 124.453 121.300 0.306 0.000 2.335 209 W HA -0.092 4.568 4.660 -0.000 0.000 0.311 209 W C 2.019 178.640 176.519 0.170 0.000 1.213 209 W CA 1.609 59.160 57.345 0.344 0.000 1.274 209 W CB -0.778 28.906 29.460 0.374 0.000 1.148 209 W HN 0.383 nan 8.180 nan 0.000 0.498 210 S N 0.278 116.050 115.700 0.119 0.000 2.368 210 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 210 S C 1.758 176.329 174.600 -0.047 0.000 1.030 210 S CA 1.753 59.893 58.200 -0.100 0.000 0.999 210 S CB -0.403 62.810 63.200 0.021 0.000 0.844 210 S HN 0.287 nan 8.310 nan 0.000 0.459 211 K N 0.850 121.290 120.400 0.066 0.000 2.026 211 K HA -0.009 4.310 4.320 -0.000 0.000 0.208 211 K C 2.019 178.647 176.600 0.047 0.000 1.048 211 K CA 1.259 57.620 56.287 0.123 0.000 0.929 211 K CB -0.376 32.289 32.500 0.275 0.000 0.713 211 K HN 0.328 nan 8.250 nan 0.000 0.439 212 I N 0.888 121.370 120.570 -0.146 0.000 2.179 212 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 212 I C 2.259 178.340 176.117 -0.059 0.000 1.088 212 I CA 1.138 62.255 61.300 -0.304 0.000 1.357 212 I CB -0.257 37.578 38.000 -0.276 0.000 1.051 212 I HN 0.075 nan 8.210 nan 0.000 0.409 213 S N 0.171 115.811 115.700 -0.099 0.000 2.368 213 S HA -0.174 4.295 4.470 -0.000 0.000 0.225 213 S C 2.046 176.653 174.600 0.011 0.000 1.030 213 S CA 1.975 60.123 58.200 -0.087 0.000 0.999 213 S CB -0.406 62.578 63.200 -0.360 0.000 0.844 213 S HN 0.466 nan 8.310 nan 0.000 0.459 214 T N 2.341 116.884 114.554 -0.018 0.000 2.746 214 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 214 T C 2.147 176.903 174.700 0.093 0.000 1.039 214 T CA 1.189 63.322 62.100 0.054 0.000 1.142 214 T CB -0.488 68.404 68.868 0.040 0.000 0.866 214 T HN 0.462 nan 8.240 nan 0.000 0.444 215 A N 1.142 123.979 122.820 0.028 0.000 1.902 215 A HA -0.011 4.308 4.320 -0.000 0.000 0.217 215 A C 2.275 179.990 177.584 0.218 0.000 1.181 215 A CA 1.217 53.215 52.037 -0.065 0.000 0.623 215 A CB -0.713 17.933 19.000 -0.589 0.000 0.818 215 A HN 0.532 nan 8.150 nan 0.000 0.443 216 I N -2.090 118.658 120.570 0.298 0.000 2.353 216 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 216 I C 2.322 178.535 176.117 0.160 0.000 1.119 216 I CA 1.122 62.586 61.300 0.274 0.000 1.417 216 I CB -0.300 37.849 38.000 0.248 0.000 1.078 216 I HN 0.417 nan 8.210 nan 0.000 0.421 217 F N 1.644 121.545 119.950 -0.081 0.000 2.113 217 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 217 F C 2.015 177.670 175.800 -0.241 0.000 1.103 217 F CA 1.719 59.494 58.000 -0.375 0.000 1.248 217 F CB -0.406 38.239 39.000 -0.592 0.000 0.999 217 F HN -0.050 nan 8.300 nan 0.000 0.475 218 G N -1.671 107.004 108.800 -0.209 0.000 3.441 218 G HA2 0.105 4.064 3.960 -0.000 0.000 0.263 218 G HA3 0.105 4.064 3.960 -0.000 0.000 0.263 218 G C -0.419 174.438 174.900 -0.072 0.000 1.014 218 G CA 0.362 45.298 45.100 -0.273 0.000 0.833 218 G HN 0.285 nan 8.290 nan 0.000 0.514 219 D N -0.241 120.190 120.400 0.052 0.000 2.914 219 D HA 0.238 4.878 4.640 -0.000 0.000 0.349 219 D C -1.046 175.414 176.300 0.265 0.000 1.540 219 D CA -0.307 53.792 54.000 0.165 0.000 0.778 219 D CB 0.260 41.225 40.800 0.275 0.000 1.213 219 D HN 0.036 nan 8.370 nan 0.000 0.451 220 C N 0.895 120.270 119.300 0.125 0.000 2.608 220 C HA 0.702 5.162 4.460 -0.000 0.000 0.325 220 C C -1.582 173.394 174.990 -0.023 0.000 1.147 220 C CA -0.677 58.370 59.018 0.048 0.000 1.359 220 C CB 1.152 28.856 27.740 -0.059 0.000 1.912 220 C HN 0.053 nan 8.230 nan 0.000 0.466 221 K N 4.561 124.941 120.400 -0.033 0.000 2.502 221 K HA 0.358 4.678 4.320 -0.000 0.000 0.254 221 K C -0.104 176.470 176.600 -0.042 0.000 0.947 221 K CA -0.056 56.212 56.287 -0.032 0.000 0.834 221 K CB 1.039 33.531 32.500 -0.013 0.000 1.112 221 K HN 0.899 nan 8.250 nan 0.000 0.427 222 N N 2.389 121.066 118.700 -0.038 0.000 2.727 222 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 222 N C 0.624 176.101 175.510 -0.055 0.000 1.048 222 N CA 1.519 54.549 53.050 -0.034 0.000 0.714 222 N CB -1.197 37.278 38.487 -0.020 0.000 0.959 222 N HN 1.044 nan 8.380 nan 0.000 0.544 223 G N -3.037 105.705 108.800 -0.095 0.000 2.179 223 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 223 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 223 G C -0.028 174.732 174.900 -0.235 0.000 0.977 223 G CA 0.384 45.393 45.100 -0.151 0.000 0.641 223 G HN 0.536 nan 8.290 nan 0.000 0.533 224 V N 1.525 121.331 119.914 -0.179 0.000 2.384 224 V HA 0.622 4.742 4.120 -0.000 0.000 0.287 224 V C 0.499 176.537 176.094 -0.094 0.000 1.020 224 V CA -0.993 61.228 62.300 -0.132 0.000 0.850 224 V CB 1.183 32.994 31.823 -0.020 0.000 0.987 224 V HN 0.236 nan 8.190 nan 0.000 0.436 225 F N 2.700 122.717 119.950 0.112 0.000 2.506 225 F HA 0.144 4.671 4.527 -0.000 0.000 0.351 225 F C 1.629 177.508 175.800 0.131 0.000 1.136 225 F CA 0.256 58.351 58.000 0.159 0.000 1.298 225 F CB 0.439 39.610 39.000 0.284 0.000 1.145 225 F HN 0.537 nan 8.300 nan 0.000 0.593 226 N N 0.957 119.863 118.700 0.344 0.000 2.459 226 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 226 N C -0.436 175.150 175.510 0.127 0.000 1.046 226 N CA 0.601 53.758 53.050 0.179 0.000 0.904 226 N CB 0.094 38.660 38.487 0.131 0.000 0.964 226 N HN 0.482 nan 8.380 nan 0.000 0.444 227 K N -0.304 120.185 120.400 0.148 0.000 2.536 227 K HA 0.287 4.607 4.320 -0.000 0.000 0.269 227 K C -1.847 174.715 176.600 -0.063 0.000 0.965 227 K CA -0.881 55.389 56.287 -0.028 0.000 0.860 227 K CB 1.501 33.894 32.500 -0.177 0.000 1.423 227 K HN -0.291 nan 8.250 nan 0.000 0.438 228 D N 1.102 121.424 120.400 -0.130 0.000 2.443 228 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 228 D C -0.826 175.241 176.300 -0.389 0.000 1.136 228 D CA 0.736 54.659 54.000 -0.128 0.000 0.879 228 D CB 0.283 41.015 40.800 -0.113 0.000 1.195 228 D HN 0.310 nan 8.370 nan 0.000 0.443 229 Y N 0.226 120.323 120.300 -0.338 0.000 2.524 229 Y HA 0.281 4.831 4.550 -0.000 0.000 0.344 229 Y C 0.051 175.548 175.900 -0.672 0.000 1.012 229 Y CA -0.810 56.917 58.100 -0.622 0.000 1.068 229 Y CB 2.056 39.959 38.460 -0.928 0.000 1.249 229 Y HN 0.139 nan 8.280 nan 0.000 0.468 230 D N 1.913 121.895 120.400 -0.696 0.000 2.736 230 D HA 0.230 4.870 4.640 -0.000 0.000 0.243 230 D C -1.065 174.763 176.300 -0.786 0.000 1.304 230 D CA -0.338 53.283 54.000 -0.631 0.000 0.934 230 D CB 0.772 41.343 40.800 -0.381 0.000 1.382 230 D HN 0.384 nan 8.370 nan 0.000 0.571 231 F N 1.649 121.301 119.950 -0.497 0.000 2.639 231 F HA 0.368 4.895 4.527 -0.000 0.000 0.300 231 F C 1.926 177.488 175.800 -0.397 0.000 1.109 231 F CA 0.226 57.980 58.000 -0.411 0.000 1.335 231 F CB 0.903 39.669 39.000 -0.390 0.000 1.014 231 F HN 0.635 nan 8.300 nan 0.000 0.537 232 G N 0.354 108.964 108.800 -0.316 0.000 2.481 232 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.200 232 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.200 232 G C 0.641 175.483 174.900 -0.097 0.000 1.012 232 G CA 0.080 45.097 45.100 -0.138 0.000 0.676 232 G HN 0.320 nan 8.290 nan 0.000 0.488 233 F N 1.130 121.013 119.950 -0.111 0.000 2.684 233 F HA 0.633 5.160 4.527 -0.000 0.000 0.298 233 F C 0.925 176.675 175.800 -0.083 0.000 1.120 233 F CA -0.569 57.358 58.000 -0.122 0.000 1.332 233 F CB 0.346 39.218 39.000 -0.215 0.000 0.986 233 F HN 1.214 nan 8.300 nan 0.000 0.524 234 G N 0.789 109.465 108.800 -0.208 0.000 2.459 234 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.685 234 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.685 234 G C -1.279 173.507 174.900 -0.191 0.000 1.303 234 G CA -1.487 43.538 45.100 -0.126 0.000 0.907 234 G HN 0.290 nan 8.290 nan 0.000 0.632 235 K N -0.382 119.951 120.400 -0.111 0.000 2.412 235 K HA 0.445 4.765 4.320 -0.000 0.000 0.281 235 K C 0.574 177.169 176.600 -0.009 0.000 1.027 235 K CA 0.075 56.303 56.287 -0.098 0.000 0.989 235 K CB 1.272 33.734 32.500 -0.063 0.000 0.935 235 K HN 1.218 nan 8.250 nan 0.000 0.475 236 V N 0.457 120.386 119.914 0.025 0.000 2.588 236 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 236 V C 0.048 176.321 176.094 0.299 0.000 1.042 236 V CA -0.961 61.455 62.300 0.193 0.000 0.877 236 V CB 1.830 33.840 31.823 0.311 0.000 0.996 236 V HN 0.783 nan 8.190 nan 0.000 0.425 237 R N 2.032 122.736 120.500 0.341 0.000 2.342 237 R HA 0.399 4.739 4.340 -0.000 0.000 0.204 237 R C 0.562 177.097 176.300 0.391 0.000 0.882 237 R CA 0.734 57.067 56.100 0.389 0.000 1.041 237 R CB 0.457 30.878 30.300 0.201 0.000 1.188 237 R HN 0.855 nan 8.270 nan 0.000 0.598 238 Q N -0.527 119.438 119.800 0.275 0.000 2.316 238 Q HA 0.471 4.811 4.340 -0.000 0.000 0.264 238 Q C 0.026 176.073 176.000 0.079 0.000 0.987 238 Q CA 0.047 55.895 55.803 0.075 0.000 0.852 238 Q CB 2.044 30.825 28.738 0.071 0.000 1.287 238 Q HN 0.228 nan 8.270 nan 0.000 0.448 239 A N 3.386 126.070 122.820 -0.226 0.000 1.972 239 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 239 A C 1.865 179.509 177.584 0.101 0.000 1.169 239 A CA 1.790 53.770 52.037 -0.096 0.000 0.635 239 A CB -0.337 18.497 19.000 -0.277 0.000 0.810 239 A HN 0.831 nan 8.150 nan 0.000 0.446 240 K N -0.482 119.958 120.400 0.066 0.000 2.152 240 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 240 K C 0.617 177.312 176.600 0.159 0.000 1.048 240 K CA 1.626 57.971 56.287 0.097 0.000 0.933 240 K CB -0.429 32.110 32.500 0.066 0.000 0.721 240 K HN 0.245 nan 8.250 nan 0.000 0.447 241 D N 1.205 121.725 120.400 0.201 0.000 2.310 241 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 241 D C 1.769 178.274 176.300 0.342 0.000 0.965 241 D CA 0.746 54.895 54.000 0.249 0.000 0.879 241 D CB 0.035 40.988 40.800 0.254 0.000 0.921 241 D HN 0.298 nan 8.370 nan 0.000 0.510 242 L N -0.167 121.287 121.223 0.384 0.000 2.418 242 L HA 0.022 4.362 4.340 -0.000 0.000 0.218 242 L C 0.391 177.489 176.870 0.379 0.000 1.125 242 L CA 0.158 55.311 54.840 0.521 0.000 0.835 242 L CB -0.285 42.089 42.059 0.525 0.000 0.953 242 L HN -0.085 nan 8.230 nan 0.000 0.454 243 Q N 0.362 120.309 119.800 0.246 0.000 2.439 243 Q HA -0.200 4.140 4.340 -0.000 0.000 0.325 243 Q C -0.283 175.776 176.000 0.098 0.000 1.372 243 Q CA 0.310 56.206 55.803 0.154 0.000 0.909 243 Q CB -1.008 27.831 28.738 0.168 0.000 1.167 243 Q HN 0.328 nan 8.270 nan 0.000 0.418 244 M N -0.707 118.962 119.600 0.116 0.000 2.243 244 M HA 0.156 4.636 4.480 -0.000 0.000 0.341 244 M C 1.548 177.847 176.300 -0.002 0.000 1.130 244 M CA 0.909 56.250 55.300 0.068 0.000 1.162 244 M CB 0.654 33.322 32.600 0.114 0.000 1.497 244 M HN 0.368 nan 8.290 nan 0.000 0.456 245 G N 1.988 110.742 108.800 -0.076 0.000 2.747 245 G HA2 0.354 4.314 3.960 -0.000 0.000 0.202 245 G HA3 0.354 4.314 3.960 -0.000 0.000 0.202 245 G C -0.370 174.475 174.900 -0.093 0.000 1.090 245 G CA 0.203 45.248 45.100 -0.091 0.000 0.779 245 G HN 0.460 nan 8.290 nan 0.000 0.535 246 L N 0.795 121.964 121.223 -0.089 0.000 2.588 246 L HA 0.534 4.873 4.340 -0.000 0.000 0.263 246 L C -1.261 175.710 176.870 0.169 0.000 0.935 246 L CA -0.603 54.230 54.840 -0.012 0.000 0.891 246 L CB 1.857 43.883 42.059 -0.055 0.000 1.318 246 L HN -0.058 nan 8.230 nan 0.000 0.409 247 L N 3.326 124.599 121.223 0.083 0.000 2.343 247 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 247 L C 0.328 177.155 176.870 -0.071 0.000 1.056 247 L CA -0.850 54.002 54.840 0.020 0.000 0.804 247 L CB 1.429 43.450 42.059 -0.064 0.000 1.203 247 L HN 0.606 nan 8.230 nan 0.000 0.440 248 K N 1.459 121.555 120.400 -0.508 0.000 2.382 248 K HA 0.026 4.346 4.320 -0.000 0.000 0.275 248 K C -0.779 175.670 176.600 -0.252 0.000 1.009 248 K CA -0.248 55.642 56.287 -0.662 0.000 0.970 248 K CB 0.478 32.206 32.500 -1.288 0.000 0.934 248 K HN 0.433 nan 8.250 nan 0.000 0.479 249 Y N 5.157 125.312 120.300 -0.242 0.000 2.496 249 Y HA 0.083 4.633 4.550 -0.000 0.000 0.334 249 Y C 0.076 175.845 175.900 -0.217 0.000 1.080 249 Y CA 0.197 58.192 58.100 -0.175 0.000 1.355 249 Y CB 0.337 38.715 38.460 -0.137 0.000 1.193 249 Y HN 0.572 nan 8.280 nan 0.000 0.523 250 L N 6.346 127.041 121.223 -0.879 0.000 3.184 250 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 250 L C 0.726 176.904 176.870 -1.154 0.000 1.218 250 L CA 0.281 54.519 54.840 -1.003 0.000 1.028 250 L CB 0.000 41.322 42.059 -1.229 0.000 1.400 250 L HN 1.009 nan 8.230 nan 0.000 0.591 251 G N 1.560 109.459 108.800 -1.502 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 -0.736 174.027 174.900 -0.228 0.000 1.278 251 G CA -0.587 44.053 45.100 -0.768 0.000 0.965 251 G HN 0.308 nan 8.290 nan 0.000 0.504 252 R N -0.112 120.446 120.500 0.096 0.000 2.457 252 R HA 0.704 5.044 4.340 -0.000 0.000 0.284 252 R C -2.708 173.776 176.300 0.306 0.000 1.024 252 R CA -1.546 54.702 56.100 0.247 0.000 1.025 252 R CB 0.204 30.614 30.300 0.184 0.000 1.063 252 R HN 0.418 nan 8.270 nan 0.000 0.493 253 P HA 0.030 nan 4.420 nan 0.000 0.264 253 P C -0.832 176.436 177.300 -0.052 0.000 1.193 253 P CA 0.091 63.214 63.100 0.038 0.000 0.763 253 P CB 0.477 32.218 31.700 0.068 0.000 0.810 254 K N 0.000 120.285 120.400 -0.192 0.000 2.780 254 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 254 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 254 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543