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 1rl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATAYTLNLAN PSASQYSSFL DQIRNNVRDT SLIYGGTDVA 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 GRPKS 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 -0.091 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 T N 1.232 115.711 114.554 -0.124 0.000 2.930 2 T HA 0.541 4.992 4.350 0.169 0.000 0.306 2 T C 0.326 174.839 174.700 -0.313 0.000 1.045 2 T CA 0.953 62.919 62.100 -0.224 0.000 1.134 2 T CB 0.835 69.547 68.868 -0.261 0.000 0.961 2 T HN 1.829 nan 8.240 nan 0.000 0.545 3 A N 2.914 125.503 122.820 -0.385 0.000 2.393 3 A HA 0.711 5.133 4.320 0.169 0.000 0.306 3 A C -1.524 175.833 177.584 -0.379 0.000 1.050 3 A CA -0.784 51.065 52.037 -0.314 0.000 0.724 3 A CB 1.040 19.982 19.000 -0.096 0.000 1.248 3 A HN 0.843 nan 8.150 nan 0.000 0.424 4 Y N 0.538 120.894 120.300 0.094 0.000 2.429 4 Y HA 0.606 5.256 4.550 0.167 0.000 0.342 4 Y C 0.578 176.627 175.900 0.247 0.000 1.004 4 Y CA -0.562 57.633 58.100 0.157 0.000 1.075 4 Y CB 2.810 41.349 38.460 0.132 0.000 1.214 4 Y HN 0.573 nan 8.280 nan 0.000 0.455 5 T N 4.113 118.896 114.554 0.381 0.000 2.829 5 T HA 0.402 4.853 4.350 0.169 0.000 0.280 5 T C -1.401 173.367 174.700 0.113 0.000 0.999 5 T CA -0.585 61.647 62.100 0.220 0.000 0.983 5 T CB 1.191 70.141 68.868 0.138 0.000 0.968 5 T HN 0.335 nan 8.240 nan 0.000 0.446 6 L N 4.138 125.309 121.223 -0.086 0.000 2.280 6 L HA 0.542 4.984 4.340 0.169 0.000 0.287 6 L C -0.144 176.714 176.870 -0.021 0.000 1.023 6 L CA -0.674 54.015 54.840 -0.251 0.000 0.819 6 L CB 0.869 42.554 42.059 -0.622 0.000 1.212 6 L HN 0.587 nan 8.230 nan 0.000 0.420 7 N N 4.895 123.604 118.700 0.015 0.000 2.402 7 N HA 0.167 5.009 4.740 0.169 0.000 0.252 7 N C -0.009 175.535 175.510 0.056 0.000 1.118 7 N CA 0.110 53.189 53.050 0.048 0.000 0.945 7 N CB 0.427 38.946 38.487 0.053 0.000 1.147 7 N HN 0.788 nan 8.380 nan 0.000 0.495 8 L N 2.527 123.783 121.223 0.056 0.000 2.667 8 L HA 0.303 4.745 4.340 0.169 0.000 0.232 8 L C 1.597 178.486 176.870 0.032 0.000 1.138 8 L CA -0.031 54.834 54.840 0.041 0.000 0.921 8 L CB -0.054 42.020 42.059 0.026 0.000 1.180 8 L HN 0.657 nan 8.230 nan 0.000 0.487 9 A N -0.395 122.448 122.820 0.039 0.000 1.984 9 A HA 0.106 4.528 4.320 0.169 0.000 0.214 9 A C 0.936 178.541 177.584 0.035 0.000 1.173 9 A CA 0.636 52.691 52.037 0.030 0.000 0.673 9 A CB 0.163 19.182 19.000 0.031 0.000 0.830 9 A HN 0.343 nan 8.150 nan 0.000 0.453 10 N N 0.616 119.346 118.700 0.050 0.000 2.726 10 N HA 0.229 5.070 4.740 0.169 0.000 0.253 10 N C -3.228 172.339 175.510 0.095 0.000 1.530 10 N CA -0.755 52.332 53.050 0.062 0.000 0.772 10 N CB 1.663 40.180 38.487 0.050 0.000 1.220 10 N HN 0.267 nan 8.380 nan 0.000 0.508 11 P HA 0.159 nan 4.420 nan 0.000 0.274 11 P C -0.357 177.160 177.300 0.362 0.000 1.231 11 P CA 0.032 63.286 63.100 0.257 0.000 0.790 11 P CB 1.178 33.045 31.700 0.278 0.000 0.951 12 S N -0.098 115.714 115.700 0.186 0.000 2.537 12 S HA 0.574 5.145 4.470 0.169 0.000 0.270 12 S C 0.868 175.028 174.600 -0.732 0.000 1.142 12 S CA -0.225 57.826 58.200 -0.248 0.000 0.870 12 S CB 1.377 64.516 63.200 -0.102 0.000 1.112 12 S HN 0.418 nan 8.310 nan 0.000 0.466 13 A N 2.449 124.521 122.820 -1.247 0.000 1.902 13 A HA -0.027 4.394 4.320 0.169 0.000 0.217 13 A C 2.352 179.776 177.584 -0.266 0.000 1.181 13 A CA 2.317 53.845 52.037 -0.848 0.000 0.623 13 A CB -1.593 17.021 19.000 -0.643 0.000 0.818 13 A HN 1.666 nan 8.150 nan 0.000 0.443 14 S N -0.342 115.236 115.700 -0.204 0.000 2.382 14 S HA -0.256 4.315 4.470 0.169 0.000 0.228 14 S C 1.939 176.518 174.600 -0.034 0.000 1.027 14 S CA 1.446 59.593 58.200 -0.088 0.000 0.991 14 S CB -0.594 62.562 63.200 -0.073 0.000 0.823 14 S HN 0.694 nan 8.310 nan 0.000 0.469 15 Q N -0.523 119.263 119.800 -0.023 0.000 2.119 15 Q HA -0.074 4.368 4.340 0.169 0.000 0.201 15 Q C 1.985 178.057 176.000 0.119 0.000 0.972 15 Q CA 1.480 57.308 55.803 0.042 0.000 0.847 15 Q CB -0.355 28.411 28.738 0.046 0.000 0.903 15 Q HN 0.766 nan 8.270 nan 0.000 0.433 16 Y N 1.126 121.428 120.300 0.003 0.000 2.200 16 Y HA -0.192 4.458 4.550 0.167 0.000 0.290 16 Y C 2.343 178.329 175.900 0.143 0.000 1.137 16 Y CA 1.519 59.678 58.100 0.098 0.000 1.163 16 Y CB -0.225 38.290 38.460 0.091 0.000 0.988 16 Y HN -0.056 nan 8.280 nan 0.000 0.518 17 S N -0.520 115.171 115.700 -0.015 0.000 2.382 17 S HA -0.187 4.384 4.470 0.169 0.000 0.228 17 S C 2.162 176.700 174.600 -0.103 0.000 1.027 17 S CA 1.403 59.537 58.200 -0.110 0.000 0.991 17 S CB -0.454 62.720 63.200 -0.042 0.000 0.823 17 S HN 0.517 nan 8.310 nan 0.000 0.469 18 S N 1.110 116.787 115.700 -0.038 0.000 2.382 18 S HA -0.052 4.519 4.470 0.169 0.000 0.228 18 S C 1.510 176.082 174.600 -0.046 0.000 1.027 18 S CA 0.982 59.158 58.200 -0.040 0.000 0.991 18 S CB -0.419 62.778 63.200 -0.005 0.000 0.823 18 S HN 0.588 nan 8.310 nan 0.000 0.469 19 F N 2.590 122.446 119.950 -0.156 0.000 2.095 19 F HA -0.085 4.544 4.527 0.170 0.000 0.298 19 F C 1.766 177.430 175.800 -0.227 0.000 1.104 19 F CA 1.299 59.205 58.000 -0.156 0.000 1.232 19 F CB -0.487 38.481 39.000 -0.054 0.000 0.987 19 F HN 0.090 nan 8.300 nan 0.000 0.475 20 L N -0.129 120.901 121.223 -0.322 0.000 2.083 20 L HA -0.207 4.234 4.340 0.169 0.000 0.209 20 L C 2.088 178.752 176.870 -0.343 0.000 1.083 20 L CA 1.417 56.008 54.840 -0.415 0.000 0.752 20 L CB -0.867 40.980 42.059 -0.355 0.000 0.899 20 L HN 0.102 nan 8.230 nan 0.000 0.433 21 D N -0.322 119.918 120.400 -0.267 0.000 2.219 21 D HA -0.157 4.584 4.640 0.169 0.000 0.205 21 D C 2.284 178.413 176.300 -0.286 0.000 0.970 21 D CA 0.884 54.749 54.000 -0.225 0.000 0.851 21 D CB 0.009 40.714 40.800 -0.159 0.000 0.943 21 D HN 0.425 nan 8.370 nan 0.000 0.488 22 Q N 0.015 119.569 119.800 -0.410 0.000 2.119 22 Q HA -0.053 4.388 4.340 0.169 0.000 0.201 22 Q C 2.396 178.025 176.000 -0.619 0.000 0.972 22 Q CA 0.657 56.080 55.803 -0.634 0.000 0.847 22 Q CB 0.156 28.276 28.738 -1.030 0.000 0.903 22 Q HN 0.351 nan 8.270 nan 0.000 0.433 23 I N 0.280 120.534 120.570 -0.527 0.000 2.163 23 I HA -0.285 3.986 4.170 0.169 0.000 0.240 23 I C 2.330 178.326 176.117 -0.201 0.000 1.081 23 I CA 1.193 62.307 61.300 -0.311 0.000 1.353 23 I CB -0.227 37.563 38.000 -0.349 0.000 1.054 23 I HN 0.131 nan 8.210 nan 0.000 0.407 24 R N 0.768 121.139 120.500 -0.214 0.000 2.083 24 R HA -0.153 4.289 4.340 0.169 0.000 0.237 24 R C 2.073 178.298 176.300 -0.126 0.000 1.137 24 R CA 1.609 57.616 56.100 -0.154 0.000 0.951 24 R CB -0.456 29.754 30.300 -0.150 0.000 0.851 24 R HN 0.393 nan 8.270 nan 0.000 0.434 25 N N 0.493 119.109 118.700 -0.140 0.000 2.309 25 N HA -0.151 4.690 4.740 0.169 0.000 0.182 25 N C 1.340 176.809 175.510 -0.068 0.000 1.018 25 N CA 0.792 53.780 53.050 -0.103 0.000 0.876 25 N CB -0.370 38.051 38.487 -0.111 0.000 0.972 25 N HN 0.320 nan 8.380 nan 0.000 0.434 26 N N 1.259 119.926 118.700 -0.055 0.000 2.171 26 N HA -0.097 4.744 4.740 0.169 0.000 0.184 26 N C 1.537 177.035 175.510 -0.020 0.000 1.021 26 N CA 1.327 54.387 53.050 0.017 0.000 0.854 26 N CB 0.290 38.866 38.487 0.147 0.000 0.994 26 N HN 0.153 nan 8.380 nan 0.000 0.426 27 V N -0.135 119.751 119.914 -0.046 0.000 3.506 27 V HA 0.190 4.411 4.120 0.169 0.000 0.263 27 V C 1.124 177.169 176.094 -0.081 0.000 1.203 27 V CA -0.187 62.073 62.300 -0.067 0.000 1.133 27 V CB -0.579 31.203 31.823 -0.070 0.000 0.802 27 V HN 0.231 nan 8.190 nan 0.000 0.459 28 R N 1.142 121.595 120.500 -0.078 0.000 2.615 28 R HA 0.354 4.795 4.340 0.169 0.000 0.270 28 R C -0.701 175.551 176.300 -0.079 0.000 1.081 28 R CA -0.148 55.902 56.100 -0.083 0.000 1.154 28 R CB 0.596 30.846 30.300 -0.083 0.000 1.063 28 R HN 0.280 nan 8.270 nan 0.000 0.519 29 D N 1.648 122.000 120.400 -0.080 0.000 2.441 29 D HA 0.050 4.791 4.640 0.169 0.000 0.231 29 D C 0.747 177.016 176.300 -0.051 0.000 1.073 29 D CA -0.581 53.383 54.000 -0.061 0.000 0.850 29 D CB 1.638 42.408 40.800 -0.051 0.000 1.062 29 D HN 0.686 nan 8.370 nan 0.000 0.524 30 T N 0.035 114.564 114.554 -0.042 0.000 2.946 30 T HA -0.184 4.267 4.350 0.169 0.000 0.271 30 T C 1.590 176.279 174.700 -0.018 0.000 1.104 30 T CA 1.320 63.400 62.100 -0.034 0.000 1.114 30 T CB -0.240 68.611 68.868 -0.029 0.000 0.867 30 T HN 0.278 nan 8.240 nan 0.000 0.513 31 S N 0.525 116.221 115.700 -0.006 0.000 2.562 31 S HA 0.274 4.845 4.470 0.169 0.000 0.221 31 S C 0.557 175.179 174.600 0.037 0.000 0.975 31 S CA -0.535 57.674 58.200 0.015 0.000 0.918 31 S CB -0.632 62.580 63.200 0.020 0.000 0.772 31 S HN 0.536 nan 8.310 nan 0.000 0.531 32 L N 2.797 124.034 121.223 0.023 0.000 2.260 32 L HA 0.456 4.898 4.340 0.169 0.000 0.289 32 L C -0.660 176.224 176.870 0.023 0.000 1.057 32 L CA -0.536 54.335 54.840 0.051 0.000 0.811 32 L CB 0.996 43.046 42.059 -0.016 0.000 1.184 32 L HN 0.226 nan 8.230 nan 0.000 0.429 33 I N 4.283 124.935 120.570 0.137 0.000 2.411 33 I HA 0.275 4.547 4.170 0.169 0.000 0.284 33 I C -0.346 175.966 176.117 0.325 0.000 1.012 33 I CA -0.371 61.012 61.300 0.138 0.000 1.119 33 I CB 0.921 38.974 38.000 0.089 0.000 1.261 33 I HN 0.475 nan 8.210 nan 0.000 0.448 34 Y N 3.097 123.436 120.300 0.066 0.000 2.326 34 Y HA 0.371 5.014 4.550 0.154 0.000 0.337 34 Y C 1.543 177.463 175.900 0.034 0.000 1.023 34 Y CA -0.656 57.502 58.100 0.097 0.000 1.143 34 Y CB 1.928 40.474 38.460 0.143 0.000 1.183 34 Y HN 0.852 nan 8.280 nan 0.000 0.485 35 G N 2.413 111.279 108.800 0.110 0.000 2.233 35 G HA2 -0.236 3.825 3.960 0.169 0.000 0.270 35 G HA3 -0.236 3.825 3.960 0.169 0.000 0.270 35 G C 0.953 175.852 174.900 -0.002 0.000 1.011 35 G CA 0.637 45.746 45.100 0.015 0.000 0.762 35 G HN 1.567 nan 8.290 nan 0.000 0.511 36 G N -1.809 107.006 108.800 0.025 0.000 2.160 36 G HA2 0.082 4.143 3.960 0.169 0.000 0.251 36 G HA3 0.082 4.143 3.960 0.169 0.000 0.251 36 G C 0.742 175.645 174.900 0.004 0.000 1.008 36 G CA 1.618 46.723 45.100 0.009 0.000 0.724 36 G HN 2.509 nan 8.290 nan 0.000 0.514 37 T N -2.738 111.829 114.554 0.021 0.000 2.936 37 T HA 0.583 5.035 4.350 0.169 0.000 0.282 37 T C 0.843 175.553 174.700 0.016 0.000 1.003 37 T CA 0.300 62.407 62.100 0.012 0.000 1.005 37 T CB 1.875 70.753 68.868 0.016 0.000 1.097 37 T HN 0.291 nan 8.240 nan 0.000 0.532 38 D N 0.014 120.418 120.400 0.007 0.000 2.368 38 D HA 0.076 4.817 4.640 0.169 0.000 0.218 38 D C 0.247 176.542 176.300 -0.009 0.000 1.112 38 D CA -0.321 53.678 54.000 -0.001 0.000 0.834 38 D CB -0.460 40.339 40.800 -0.002 0.000 0.953 38 D HN 0.329 nan 8.370 nan 0.000 0.505 39 V N 1.327 121.238 119.914 -0.004 0.000 2.637 39 V HA 0.398 4.619 4.120 0.169 0.000 0.296 39 V C 1.167 177.228 176.094 -0.053 0.000 1.046 39 V CA -0.860 61.430 62.300 -0.017 0.000 1.066 39 V CB 0.703 32.531 31.823 0.008 0.000 0.968 39 V HN 0.368 nan 8.190 nan 0.000 0.483 40 A N 5.078 127.859 122.820 -0.065 0.000 2.498 40 A HA 0.505 4.926 4.320 0.169 0.000 0.239 40 A C -0.240 177.267 177.584 -0.129 0.000 1.068 40 A CA -0.087 51.895 52.037 -0.091 0.000 0.766 40 A CB 0.201 19.152 19.000 -0.083 0.000 1.003 40 A HN 0.754 nan 8.150 nan 0.000 0.497 41 V N 4.034 123.839 119.914 -0.182 0.000 2.588 41 V HA 0.273 4.494 4.120 0.169 0.000 0.304 41 V C 0.170 176.171 176.094 -0.155 0.000 1.042 41 V CA -0.437 61.703 62.300 -0.267 0.000 0.877 41 V CB 1.552 33.017 31.823 -0.596 0.000 0.996 41 V HN 0.777 nan 8.190 nan 0.000 0.425 42 I N 3.601 124.119 120.570 -0.087 0.000 2.710 42 I HA 0.227 4.498 4.170 0.169 0.000 0.286 42 I C 1.354 177.431 176.117 -0.066 0.000 1.181 42 I CA 0.679 61.947 61.300 -0.054 0.000 1.430 42 I CB 0.508 38.509 38.000 0.002 0.000 1.367 42 I HN 0.782 nan 8.210 nan 0.000 0.577 43 G N 3.968 112.674 108.800 -0.156 0.000 2.580 43 G HA2 0.522 4.583 3.960 0.169 0.000 0.278 43 G HA3 0.522 4.583 3.960 0.169 0.000 0.278 43 G C -0.094 174.406 174.900 -0.667 0.000 1.212 43 G CA -0.458 44.471 45.100 -0.285 0.000 0.939 43 G HN 0.852 nan 8.290 nan 0.000 0.513 44 A N 0.215 122.479 122.820 -0.928 0.000 2.448 44 A HA 0.527 4.948 4.320 0.169 0.000 0.239 44 A C -1.828 175.449 177.584 -0.511 0.000 1.080 44 A CA -0.626 50.755 52.037 -1.093 0.000 0.779 44 A CB -0.429 18.172 19.000 -0.665 0.000 1.026 44 A HN 0.506 nan 8.150 nan 0.000 0.499 45 P HA 0.218 nan 4.420 nan 0.000 0.266 45 P C -0.355 176.835 177.300 -0.183 0.000 1.195 45 P CA 0.257 63.223 63.100 -0.224 0.000 0.768 45 P CB 0.786 32.397 31.700 -0.148 0.000 0.838 46 S N 0.246 115.842 115.700 -0.173 0.000 2.568 46 S HA 0.511 5.082 4.470 0.169 0.000 0.293 46 S C 0.704 175.219 174.600 -0.142 0.000 1.089 46 S CA -0.195 57.919 58.200 -0.143 0.000 0.945 46 S CB 0.946 64.062 63.200 -0.140 0.000 1.077 46 S HN 0.508 nan 8.310 nan 0.000 0.485 47 T N -0.594 113.894 114.554 -0.109 0.000 3.023 47 T HA 0.133 4.585 4.350 0.169 0.000 0.253 47 T C 1.330 175.978 174.700 -0.087 0.000 1.038 47 T CA 0.682 62.723 62.100 -0.099 0.000 0.962 47 T CB 0.005 68.833 68.868 -0.066 0.000 1.018 47 T HN 0.537 nan 8.240 nan 0.000 0.521 48 T N 0.929 115.433 114.554 -0.084 0.000 3.065 48 T HA 0.153 4.605 4.350 0.169 0.000 0.252 48 T C -0.294 174.361 174.700 -0.074 0.000 1.099 48 T CA 0.271 62.331 62.100 -0.067 0.000 1.063 48 T CB -0.171 68.663 68.868 -0.056 0.000 0.948 48 T HN 0.344 nan 8.240 nan 0.000 0.506 49 D N 0.219 120.554 120.400 -0.108 0.000 2.584 49 D HA 0.274 5.016 4.640 0.169 0.000 0.238 49 D C 0.557 176.738 176.300 -0.197 0.000 1.302 49 D CA -0.288 53.644 54.000 -0.114 0.000 0.884 49 D CB 0.687 41.432 40.800 -0.091 0.000 1.456 49 D HN 0.120 nan 8.370 nan 0.000 0.528 50 K N 0.625 120.840 120.400 -0.309 0.000 2.243 50 K HA 0.172 4.593 4.320 0.169 0.000 0.201 50 K C 0.112 176.181 176.600 -0.885 0.000 1.051 50 K CA 0.706 56.588 56.287 -0.674 0.000 0.970 50 K CB 0.419 32.306 32.500 -1.022 0.000 0.755 50 K HN 0.216 nan 8.250 nan 0.000 0.465 51 F N -0.078 119.827 119.950 -0.075 0.000 2.611 51 F HA 0.476 5.103 4.527 0.168 0.000 0.324 51 F C -0.605 175.142 175.800 -0.088 0.000 1.061 51 F CA -1.521 56.431 58.000 -0.080 0.000 0.954 51 F CB 1.154 40.089 39.000 -0.108 0.000 1.301 51 F HN -0.305 nan 8.300 nan 0.000 0.482 52 L N 1.683 122.986 121.223 0.133 0.000 2.410 52 L HA 0.574 5.015 4.340 0.169 0.000 0.270 52 L C -0.863 176.027 176.870 0.033 0.000 0.983 52 L CA -0.647 54.215 54.840 0.035 0.000 0.822 52 L CB 1.887 43.965 42.059 0.033 0.000 1.285 52 L HN 0.684 nan 8.230 nan 0.000 0.409 53 R N 4.992 125.483 120.500 -0.015 0.000 2.346 53 R HA 0.750 5.192 4.340 0.169 0.000 0.311 53 R C -1.764 174.572 176.300 0.060 0.000 0.983 53 R CA -0.544 55.577 56.100 0.034 0.000 0.880 53 R CB 0.841 31.157 30.300 0.027 0.000 1.100 53 R HN 0.757 nan 8.270 nan 0.000 0.453 54 L N 4.494 125.772 121.223 0.092 0.000 2.349 54 L HA 0.451 4.893 4.340 0.169 0.000 0.278 54 L C -0.706 176.109 176.870 -0.091 0.000 0.996 54 L CA -1.069 53.825 54.840 0.089 0.000 0.825 54 L CB 1.870 43.997 42.059 0.112 0.000 1.243 54 L HN 0.618 nan 8.230 nan 0.000 0.412 55 N N 3.524 122.209 118.700 -0.025 0.000 2.419 55 N HA 0.408 5.249 4.740 0.169 0.000 0.277 55 N C -1.023 174.444 175.510 -0.072 0.000 1.006 55 N CA -0.206 52.802 53.050 -0.070 0.000 0.923 55 N CB 1.577 40.089 38.487 0.042 0.000 1.140 55 N HN 0.389 nan 8.380 nan 0.000 0.488 56 F N 1.030 121.052 119.950 0.121 0.000 2.303 56 F HA 0.197 4.824 4.527 0.166 0.000 0.368 56 F C 1.126 176.955 175.800 0.048 0.000 1.105 56 F CA -0.829 57.214 58.000 0.072 0.000 1.153 56 F CB 0.904 39.980 39.000 0.127 0.000 1.362 56 F HN 0.205 nan 8.300 nan 0.000 0.511 57 Q N 3.199 123.110 119.800 0.186 0.000 2.314 57 Q HA 0.496 4.937 4.340 0.169 0.000 0.257 57 Q C -0.084 175.970 176.000 0.089 0.000 0.975 57 Q CA -0.384 55.486 55.803 0.113 0.000 0.933 57 Q CB 1.220 30.006 28.738 0.080 0.000 1.195 57 Q HN 0.802 nan 8.270 nan 0.000 0.426 58 G N 3.496 112.339 108.800 0.072 0.000 2.644 58 G HA2 0.418 4.480 3.960 0.169 0.000 0.307 58 G HA3 0.418 4.480 3.960 0.169 0.000 0.307 58 G C -2.197 172.721 174.900 0.031 0.000 1.250 58 G CA -1.403 43.724 45.100 0.045 0.000 0.996 58 G HN 0.534 nan 8.290 nan 0.000 0.489 59 P HA -0.009 nan 4.420 nan 0.000 0.218 59 P C 1.397 178.704 177.300 0.011 0.000 1.149 59 P CA 0.816 63.925 63.100 0.014 0.000 0.817 59 P CB 0.338 32.043 31.700 0.008 0.000 0.785 60 R N -0.626 119.879 120.500 0.008 0.000 2.546 60 R HA 0.427 4.869 4.340 0.169 0.000 0.320 60 R C -0.117 176.186 176.300 0.005 0.000 1.021 60 R CA 0.132 56.234 56.100 0.004 0.000 1.088 60 R CB 0.146 30.445 30.300 -0.002 0.000 1.278 60 R HN 0.172 nan 8.270 nan 0.000 0.557 61 G N -0.665 108.143 108.800 0.013 0.000 2.353 61 G HA2 -0.016 4.045 3.960 0.169 0.000 0.308 61 G HA3 -0.016 4.045 3.960 0.169 0.000 0.308 61 G C -1.308 173.610 174.900 0.031 0.000 1.418 61 G CA -0.882 44.227 45.100 0.014 0.000 0.966 61 G HN -0.021 nan 8.290 nan 0.000 0.638 62 T N 0.032 114.604 114.554 0.030 0.000 2.824 62 T HA 0.665 5.116 4.350 0.169 0.000 0.282 62 T C -0.352 174.379 174.700 0.052 0.000 0.993 62 T CA -0.482 61.652 62.100 0.057 0.000 0.967 62 T CB 1.858 70.753 68.868 0.045 0.000 0.960 62 T HN 0.798 nan 8.240 nan 0.000 0.441 63 V N 2.834 122.820 119.914 0.121 0.000 2.555 63 V HA 0.650 4.871 4.120 0.169 0.000 0.302 63 V C -0.196 176.004 176.094 0.177 0.000 1.038 63 V CA -0.639 61.743 62.300 0.135 0.000 0.887 63 V CB 2.121 34.025 31.823 0.136 0.000 0.991 63 V HN 0.981 nan 8.190 nan 0.000 0.434 64 S N 4.232 119.984 115.700 0.086 0.000 2.566 64 S HA 0.815 5.387 4.470 0.169 0.000 0.298 64 S C -0.995 173.734 174.600 0.215 0.000 1.083 64 S CA -0.530 57.694 58.200 0.039 0.000 0.978 64 S CB 1.994 65.195 63.200 0.002 0.000 1.073 64 S HN 0.545 nan 8.310 nan 0.000 0.491 65 L N 1.811 123.144 121.223 0.184 0.000 2.365 65 L HA 0.826 5.267 4.340 0.169 0.000 0.273 65 L C -0.052 177.015 176.870 0.329 0.000 1.000 65 L CA -0.011 55.031 54.840 0.337 0.000 0.819 65 L CB 1.457 43.665 42.059 0.250 0.000 1.284 65 L HN 0.777 nan 8.230 nan 0.000 0.418 66 G N 5.344 114.366 108.800 0.370 0.000 2.416 66 G HA2 0.647 4.708 3.960 0.169 0.000 0.324 66 G HA3 0.647 4.708 3.960 0.169 0.000 0.324 66 G C -1.384 173.637 174.900 0.201 0.000 1.194 66 G CA -0.481 44.735 45.100 0.192 0.000 0.922 66 G HN 0.580 nan 8.290 nan 0.000 0.467 67 L N 1.025 122.356 121.223 0.180 0.000 2.341 67 L HA 0.600 5.041 4.340 0.169 0.000 0.267 67 L C 0.354 177.356 176.870 0.221 0.000 1.009 67 L CA -1.172 53.781 54.840 0.188 0.000 0.819 67 L CB 2.645 44.776 42.059 0.119 0.000 1.323 67 L HN 0.487 nan 8.230 nan 0.000 0.425 68 R N 0.869 121.480 120.500 0.187 0.000 2.265 68 R HA 0.260 4.701 4.340 0.169 0.000 0.314 68 R C 0.803 177.073 176.300 -0.049 0.000 1.053 68 R CA -0.251 55.893 56.100 0.073 0.000 0.931 68 R CB 0.888 31.228 30.300 0.067 0.000 1.024 68 R HN 0.590 nan 8.270 nan 0.000 0.457 69 R N 2.132 122.559 120.500 -0.122 0.000 2.120 69 R HA -0.153 4.289 4.340 0.169 0.000 0.234 69 R C 1.490 177.709 176.300 -0.135 0.000 1.123 69 R CA 1.909 57.939 56.100 -0.118 0.000 0.975 69 R CB 0.027 30.246 30.300 -0.135 0.000 0.866 69 R HN 0.755 nan 8.270 nan 0.000 0.446 70 E N 0.768 120.869 120.200 -0.165 0.000 2.347 70 E HA -0.134 4.317 4.350 0.169 0.000 0.196 70 E C 0.358 176.872 176.600 -0.144 0.000 1.008 70 E CA 1.358 57.660 56.400 -0.162 0.000 0.852 70 E CB 0.036 29.635 29.700 -0.167 0.000 0.783 70 E HN 0.441 nan 8.360 nan 0.000 0.505 71 N N -0.208 118.373 118.700 -0.198 0.000 1.938 71 N HA 0.060 4.902 4.740 0.169 0.000 0.225 71 N C 0.397 175.700 175.510 -0.346 0.000 1.400 71 N CA 0.010 52.883 53.050 -0.295 0.000 0.772 71 N CB 0.031 38.088 38.487 -0.717 0.000 1.124 71 N HN 0.126 nan 8.380 nan 0.000 0.513 72 L N -0.240 120.864 121.223 -0.198 0.000 4.496 72 L HA -0.254 4.187 4.340 0.169 0.000 0.419 72 L C -0.827 176.056 176.870 0.021 0.000 1.139 72 L CA 0.607 55.386 54.840 -0.102 0.000 0.975 72 L CB -1.830 40.139 42.059 -0.150 0.000 2.099 72 L HN 0.161 nan 8.230 nan 0.000 0.818 73 Y N -0.251 120.051 120.300 0.003 0.000 2.326 73 Y HA 0.344 4.977 4.550 0.139 0.000 0.333 73 Y C 0.737 176.654 175.900 0.028 0.000 1.240 73 Y CA -0.713 57.378 58.100 -0.015 0.000 1.365 73 Y CB 0.659 39.112 38.460 -0.011 0.000 1.289 73 Y HN -0.140 nan 8.280 nan 0.000 0.548 74 V N 4.639 124.654 119.914 0.169 0.000 2.715 74 V HA 0.248 4.469 4.120 0.169 0.000 0.299 74 V C 0.497 176.746 176.094 0.258 0.000 1.054 74 V CA 0.453 62.868 62.300 0.192 0.000 1.077 74 V CB 1.008 32.934 31.823 0.171 0.000 0.972 74 V HN 0.778 nan 8.190 nan 0.000 0.484 75 V N 3.320 123.447 119.914 0.357 0.000 3.473 75 V HA 0.886 5.107 4.120 0.169 0.000 0.253 75 V C 0.337 176.699 176.094 0.447 0.000 1.340 75 V CA 0.760 63.303 62.300 0.403 0.000 1.103 75 V CB -0.038 31.942 31.823 0.261 0.000 0.881 75 V HN 1.805 nan 8.190 nan 0.000 0.451 76 A N 0.061 123.133 122.820 0.420 0.000 2.490 76 A HA 0.751 5.172 4.320 0.169 0.000 0.292 76 A C -1.586 176.354 177.584 0.592 0.000 1.047 76 A CA -0.070 52.225 52.037 0.431 0.000 0.632 76 A CB 0.583 19.786 19.000 0.337 0.000 1.323 76 A HN 1.681 nan 8.150 nan 0.000 0.448 77 Y N -1.004 119.542 120.300 0.410 0.000 2.588 77 Y HA 0.839 5.490 4.550 0.169 0.000 0.343 77 Y C -1.507 174.427 175.900 0.057 0.000 1.065 77 Y CA -1.554 56.744 58.100 0.330 0.000 1.038 77 Y CB 1.394 40.110 38.460 0.426 0.000 1.297 77 Y HN 1.257 nan 8.280 nan 0.000 0.467 78 L N 3.049 124.123 121.223 -0.247 0.000 2.362 78 L HA 1.022 5.463 4.340 0.169 0.000 0.275 78 L C -1.275 175.493 176.870 -0.170 0.000 0.998 78 L CA -0.647 53.872 54.840 -0.535 0.000 0.820 78 L CB 1.482 42.884 42.059 -1.095 0.000 1.270 78 L HN 1.160 nan 8.230 nan 0.000 0.415 79 A N 5.274 128.008 122.820 -0.142 0.000 2.566 79 A HA 0.669 5.090 4.320 0.169 0.000 0.297 79 A C -1.035 176.535 177.584 -0.024 0.000 1.059 79 A CA -0.682 51.346 52.037 -0.016 0.000 0.691 79 A CB 1.124 20.194 19.000 0.118 0.000 1.282 79 A HN 0.735 nan 8.150 nan 0.000 0.401 80 M N 2.252 121.837 119.600 -0.025 0.000 2.242 80 M HA 0.259 4.840 4.480 0.169 0.000 0.344 80 M C 0.332 176.635 176.300 0.006 0.000 1.140 80 M CA -0.272 55.014 55.300 -0.022 0.000 1.160 80 M CB 0.554 33.139 32.600 -0.025 0.000 1.491 80 M HN 0.917 nan 8.290 nan 0.000 0.459 81 D N 1.595 122.000 120.400 0.008 0.000 2.478 81 D HA 0.051 4.792 4.640 0.169 0.000 0.274 81 D C 0.681 176.986 176.300 0.007 0.000 1.234 81 D CA -0.528 53.486 54.000 0.022 0.000 1.069 81 D CB 0.031 40.850 40.800 0.031 0.000 1.113 81 D HN 0.641 nan 8.370 nan 0.000 0.571 82 N N -0.589 118.116 118.700 0.008 0.000 2.520 82 N HA -0.131 4.710 4.740 0.169 0.000 0.185 82 N C 0.911 176.420 175.510 -0.002 0.000 1.068 82 N CA 0.827 53.877 53.050 0.001 0.000 0.911 82 N CB -0.254 38.234 38.487 0.002 0.000 0.961 82 N HN 0.458 nan 8.380 nan 0.000 0.446 83 A N 0.121 122.939 122.820 -0.003 0.000 2.387 83 A HA 0.230 4.651 4.320 0.169 0.000 0.234 83 A C 0.292 177.871 177.584 -0.010 0.000 1.253 83 A CA -0.362 51.672 52.037 -0.006 0.000 0.894 83 A CB -0.359 18.638 19.000 -0.006 0.000 0.963 83 A HN 0.244 nan 8.150 nan 0.000 0.508 84 N N -1.606 117.087 118.700 -0.011 0.000 2.776 84 N HA -0.132 4.709 4.740 0.169 0.000 0.250 84 N C -0.607 174.890 175.510 -0.022 0.000 1.112 84 N CA 1.051 54.092 53.050 -0.015 0.000 0.733 84 N CB -1.562 36.917 38.487 -0.013 0.000 1.097 84 N HN 0.245 nan 8.380 nan 0.000 0.558 85 V N 0.635 120.534 119.914 -0.025 0.000 2.427 85 V HA 0.317 4.538 4.120 0.169 0.000 0.286 85 V C 0.521 176.583 176.094 -0.053 0.000 1.034 85 V CA -0.998 61.281 62.300 -0.036 0.000 0.893 85 V CB 1.650 33.452 31.823 -0.034 0.000 0.982 85 V HN 0.174 nan 8.190 nan 0.000 0.452 86 N N 4.662 123.319 118.700 -0.071 0.000 2.497 86 N HA 0.323 5.164 4.740 0.169 0.000 0.268 86 N C -0.217 175.202 175.510 -0.152 0.000 1.171 86 N CA 0.132 53.117 53.050 -0.108 0.000 0.948 86 N CB 0.883 39.304 38.487 -0.111 0.000 1.069 86 N HN 0.587 nan 8.380 nan 0.000 0.460 87 R N 0.641 121.011 120.500 -0.216 0.000 2.795 87 R HA 0.727 5.169 4.340 0.169 0.000 0.275 87 R C -0.995 174.963 176.300 -0.569 0.000 0.981 87 R CA -0.925 54.953 56.100 -0.369 0.000 0.917 87 R CB 1.865 31.935 30.300 -0.383 0.000 1.202 87 R HN 0.525 nan 8.270 nan 0.000 0.469 88 A N 1.991 124.419 122.820 -0.654 0.000 2.355 88 A HA 0.686 5.108 4.320 0.169 0.000 0.317 88 A C -1.619 175.533 177.584 -0.720 0.000 1.094 88 A CA -0.541 51.163 52.037 -0.555 0.000 0.764 88 A CB 0.824 19.732 19.000 -0.154 0.000 1.230 88 A HN 0.638 nan 8.150 nan 0.000 0.448 89 Y N 1.459 121.614 120.300 -0.242 0.000 2.331 89 Y HA 0.558 5.209 4.550 0.168 0.000 0.334 89 Y C -0.377 175.504 175.900 -0.031 0.000 0.960 89 Y CA -0.528 57.463 58.100 -0.181 0.000 1.130 89 Y CB 1.513 39.754 38.460 -0.365 0.000 1.164 89 Y HN 0.735 nan 8.280 nan 0.000 0.458 90 Y N -0.414 119.812 120.300 -0.124 0.000 2.576 90 Y HA 0.771 5.422 4.550 0.168 0.000 0.346 90 Y C -1.821 173.920 175.900 -0.264 0.000 1.018 90 Y CA -3.116 54.893 58.100 -0.150 0.000 1.050 90 Y CB 0.957 39.384 38.460 -0.055 0.000 1.280 90 Y HN 0.382 nan 8.280 nan 0.000 0.474 91 F N 2.616 122.598 119.950 0.053 0.000 2.404 91 F HA 0.385 5.019 4.527 0.178 0.000 0.358 91 F C 1.362 177.188 175.800 0.044 0.000 1.120 91 F CA -0.649 57.320 58.000 -0.052 0.000 1.144 91 F CB 1.577 40.579 39.000 0.003 0.000 1.133 91 F HN 0.589 nan 8.300 nan 0.000 0.495 92 K N 2.844 123.278 120.400 0.055 0.000 2.152 92 K HA -0.229 4.192 4.320 0.169 0.000 0.206 92 K C 1.287 178.005 176.600 0.197 0.000 1.048 92 K CA 1.749 58.133 56.287 0.161 0.000 0.933 92 K CB -0.294 32.230 32.500 0.040 0.000 0.721 92 K HN 0.673 nan 8.250 nan 0.000 0.447 93 N N -0.622 118.178 118.700 0.166 0.000 2.434 93 N HA -0.044 4.797 4.740 0.169 0.000 0.196 93 N C 0.863 176.473 175.510 0.166 0.000 1.183 93 N CA 0.397 53.530 53.050 0.138 0.000 0.849 93 N CB 0.431 38.975 38.487 0.096 0.000 0.992 93 N HN 0.122 nan 8.380 nan 0.000 0.460 94 Q N -0.317 119.619 119.800 0.226 0.000 2.369 94 Q HA 0.404 4.846 4.340 0.169 0.000 0.254 94 Q C -0.131 176.046 176.000 0.296 0.000 0.858 94 Q CA 0.156 56.116 55.803 0.261 0.000 0.961 94 Q CB 1.603 30.516 28.738 0.291 0.000 1.119 94 Q HN 0.486 nan 8.270 nan 0.000 0.538 95 I N 0.506 121.213 120.570 0.227 0.000 2.908 95 I HA 0.256 4.527 4.170 0.169 0.000 0.300 95 I C -0.945 175.179 176.117 0.011 0.000 1.385 95 I CA -0.485 60.865 61.300 0.083 0.000 1.004 95 I CB 2.315 40.178 38.000 -0.228 0.000 1.309 95 I HN 0.040 nan 8.210 nan 0.000 0.449 96 T N 1.244 115.764 114.554 -0.057 0.000 2.923 96 T HA 0.271 4.723 4.350 0.169 0.000 0.281 96 T C 0.922 175.478 174.700 -0.240 0.000 0.995 96 T CA 0.151 62.197 62.100 -0.090 0.000 0.985 96 T CB 1.693 70.548 68.868 -0.021 0.000 1.114 96 T HN 0.601 nan 8.240 nan 0.000 0.548 97 S N 0.260 115.834 115.700 -0.209 0.000 2.359 97 S HA -0.113 4.458 4.470 0.169 0.000 0.224 97 S C 2.355 176.842 174.600 -0.188 0.000 1.035 97 S CA 1.550 59.605 58.200 -0.241 0.000 1.018 97 S CB -1.257 61.858 63.200 -0.141 0.000 0.876 97 S HN 0.924 nan 8.310 nan 0.000 0.448 98 A N 0.995 123.741 122.820 -0.122 0.000 1.933 98 A HA -0.090 4.332 4.320 0.169 0.000 0.218 98 A C 1.969 179.485 177.584 -0.113 0.000 1.175 98 A CA 1.660 53.640 52.037 -0.095 0.000 0.628 98 A CB -0.674 18.293 19.000 -0.054 0.000 0.814 98 A HN 0.739 nan 8.150 nan 0.000 0.444 99 E N -0.831 119.291 120.200 -0.129 0.000 2.150 99 E HA -0.134 4.318 4.350 0.169 0.000 0.193 99 E C 1.832 178.246 176.600 -0.309 0.000 0.985 99 E CA 0.945 57.253 56.400 -0.153 0.000 0.814 99 E CB -0.199 29.446 29.700 -0.092 0.000 0.752 99 E HN 0.469 nan 8.360 nan 0.000 0.466 100 L N 0.898 121.908 121.223 -0.356 0.000 2.141 100 L HA -0.099 4.343 4.340 0.169 0.000 0.209 100 L C 2.134 178.844 176.870 -0.267 0.000 1.094 100 L CA 1.700 56.298 54.840 -0.404 0.000 0.763 100 L CB -0.401 41.391 42.059 -0.444 0.000 0.908 100 L HN 0.007 nan 8.230 nan 0.000 0.437 101 T N -0.625 113.814 114.554 -0.191 0.000 2.867 101 T HA -0.072 4.379 4.350 0.169 0.000 0.268 101 T C 1.837 176.474 174.700 -0.104 0.000 1.057 101 T CA 1.116 63.146 62.100 -0.117 0.000 1.136 101 T CB -0.248 68.564 68.868 -0.094 0.000 0.874 101 T HN 0.481 nan 8.240 nan 0.000 0.466 102 A N 0.834 123.577 122.820 -0.128 0.000 1.970 102 A HA 0.132 4.553 4.320 0.169 0.000 0.216 102 A C 2.154 179.654 177.584 -0.140 0.000 1.170 102 A CA 0.818 52.793 52.037 -0.102 0.000 0.645 102 A CB -0.519 18.435 19.000 -0.077 0.000 0.816 102 A HN 0.400 nan 8.150 nan 0.000 0.447 103 L N -1.829 119.234 121.223 -0.267 0.000 2.044 103 L HA 0.182 4.624 4.340 0.169 0.000 0.205 103 L C -0.152 176.503 176.870 -0.358 0.000 1.075 103 L CA 1.644 56.221 54.840 -0.438 0.000 0.747 103 L CB -0.230 41.340 42.059 -0.815 0.000 0.903 103 L HN 0.228 nan 8.230 nan 0.000 0.435 104 F N 1.087 120.970 119.950 -0.112 0.000 2.449 104 F HA 0.440 5.068 4.527 0.168 0.000 0.344 104 F C -1.681 174.063 175.800 -0.094 0.000 1.180 104 F CA -3.040 54.903 58.000 -0.096 0.000 1.209 104 F CB -0.017 38.916 39.000 -0.112 0.000 1.440 104 F HN 0.040 nan 8.300 nan 0.000 0.526 105 P HA -0.135 nan 4.420 nan 0.000 0.239 105 P C 0.834 178.142 177.300 0.013 0.000 1.184 105 P CA 1.014 64.128 63.100 0.022 0.000 0.760 105 P CB 0.192 31.893 31.700 0.001 0.000 0.884 106 E N -0.350 119.864 120.200 0.023 0.000 2.489 106 E HA 0.058 4.509 4.350 0.169 0.000 0.193 106 E C 0.047 176.627 176.600 -0.034 0.000 1.057 106 E CA 0.124 56.517 56.400 -0.011 0.000 0.866 106 E CB -0.108 29.581 29.700 -0.020 0.000 0.916 106 E HN 0.061 nan 8.360 nan 0.000 0.500 107 V N 3.173 123.069 119.914 -0.030 0.000 2.370 107 V HA 0.159 4.380 4.120 0.169 0.000 0.283 107 V C 0.527 176.586 176.094 -0.058 0.000 1.023 107 V CA -0.992 61.270 62.300 -0.064 0.000 0.857 107 V CB 1.431 33.202 31.823 -0.086 0.000 0.985 107 V HN 0.194 nan 8.190 nan 0.000 0.443 108 V N 4.262 124.139 119.914 -0.062 0.000 3.051 108 V HA 0.255 4.477 4.120 0.169 0.000 0.306 108 V C 1.366 177.420 176.094 -0.066 0.000 1.083 108 V CA 0.008 62.275 62.300 -0.056 0.000 1.104 108 V CB 1.047 32.841 31.823 -0.047 0.000 1.027 108 V HN 0.515 nan 8.190 nan 0.000 0.483 109 V N 2.915 122.793 119.914 -0.060 0.000 2.324 109 V HA -0.277 3.945 4.120 0.169 0.000 0.250 109 V C 2.898 178.959 176.094 -0.056 0.000 1.060 109 V CA 2.870 65.132 62.300 -0.064 0.000 1.042 109 V CB -1.521 30.271 31.823 -0.052 0.000 0.650 109 V HN 1.186 nan 8.190 nan 0.000 0.450 110 A N 0.066 122.858 122.820 -0.046 0.000 2.125 110 A HA -0.157 4.264 4.320 0.169 0.000 0.219 110 A C 1.671 179.224 177.584 -0.052 0.000 1.156 110 A CA 1.647 53.661 52.037 -0.039 0.000 0.671 110 A CB -0.478 18.503 19.000 -0.032 0.000 0.794 110 A HN 0.623 nan 8.150 nan 0.000 0.459 111 N N 0.210 118.863 118.700 -0.078 0.000 2.279 111 N HA 0.089 4.930 4.740 0.169 0.000 0.226 111 N C -0.541 174.866 175.510 -0.172 0.000 1.126 111 N CA 0.120 53.100 53.050 -0.117 0.000 0.846 111 N CB 0.449 38.861 38.487 -0.124 0.000 1.050 111 N HN 0.611 nan 8.380 nan 0.000 0.502 112 Q N 0.766 120.498 119.800 -0.113 0.000 2.331 112 Q HA 0.297 4.738 4.340 0.169 0.000 0.257 112 Q C -0.365 175.659 176.000 0.040 0.000 0.957 112 Q CA -0.058 55.696 55.803 -0.083 0.000 0.923 112 Q CB 1.938 30.618 28.738 -0.097 0.000 1.212 112 Q HN -0.021 nan 8.270 nan 0.000 0.443 113 K N 2.446 122.853 120.400 0.011 0.000 2.345 113 K HA 0.244 4.665 4.320 0.169 0.000 0.255 113 K C -0.847 175.698 176.600 -0.092 0.000 0.934 113 K CA -0.520 55.782 56.287 0.024 0.000 0.801 113 K CB 1.453 33.952 32.500 -0.002 0.000 1.137 113 K HN 0.523 nan 8.250 nan 0.000 0.424 114 Q N 3.116 122.738 119.800 -0.296 0.000 2.332 114 Q HA 0.178 4.620 4.340 0.169 0.000 0.263 114 Q C -0.429 175.350 176.000 -0.369 0.000 0.979 114 Q CA -0.198 55.207 55.803 -0.665 0.000 0.885 114 Q CB 0.889 29.323 28.738 -0.507 0.000 1.218 114 Q HN 0.481 nan 8.270 nan 0.000 0.405 115 L N 3.263 124.199 121.223 -0.478 0.000 2.426 115 L HA 0.003 4.444 4.340 0.169 0.000 0.271 115 L C 1.548 178.253 176.870 -0.275 0.000 1.169 115 L CA -0.168 54.413 54.840 -0.432 0.000 0.836 115 L CB 0.517 42.053 42.059 -0.872 0.000 1.112 115 L HN 0.756 nan 8.230 nan 0.000 0.465 116 E N 2.909 123.048 120.200 -0.101 0.000 2.489 116 E HA -0.053 4.398 4.350 0.169 0.000 0.193 116 E C -0.607 176.099 176.600 0.175 0.000 1.057 116 E CA 0.226 56.658 56.400 0.053 0.000 0.866 116 E CB -0.120 29.651 29.700 0.119 0.000 0.916 116 E HN 0.558 nan 8.360 nan 0.000 0.500 117 Y N -1.941 118.405 120.300 0.077 0.000 2.605 117 Y HA 0.763 5.413 4.550 0.166 0.000 0.343 117 Y C 0.563 176.602 175.900 0.231 0.000 1.036 117 Y CA -1.505 56.669 58.100 0.123 0.000 1.065 117 Y CB 0.473 38.999 38.460 0.111 0.000 1.288 117 Y HN -0.136 nan 8.280 nan 0.000 0.481 118 G N 0.385 109.361 108.800 0.292 0.000 2.634 118 G HA2 0.318 4.380 3.960 0.169 0.000 0.255 118 G HA3 0.318 4.380 3.960 0.169 0.000 0.255 118 G C 0.225 175.182 174.900 0.095 0.000 1.205 118 G CA -0.350 44.844 45.100 0.156 0.000 0.884 118 G HN 0.858 nan 8.290 nan 0.000 0.549 119 E N 0.206 120.198 120.200 -0.347 0.000 2.463 119 E HA -0.022 4.429 4.350 0.169 0.000 0.193 119 E C -0.292 176.074 176.600 -0.390 0.000 1.041 119 E CA -0.218 55.765 56.400 -0.695 0.000 0.879 119 E CB -0.196 28.553 29.700 -1.585 0.000 0.997 119 E HN 0.615 nan 8.360 nan 0.000 0.478 120 D N 0.365 120.638 120.400 -0.213 0.000 2.341 120 D HA -0.032 4.709 4.640 0.169 0.000 0.245 120 D C 0.569 176.840 176.300 -0.048 0.000 1.106 120 D CA -0.617 53.277 54.000 -0.178 0.000 0.905 120 D CB 0.797 41.549 40.800 -0.081 0.000 1.202 120 D HN -0.002 nan 8.370 nan 0.000 0.426 121 Y N 0.029 120.319 120.300 -0.015 0.000 2.151 121 Y HA -0.325 4.318 4.550 0.154 0.000 0.284 121 Y C 2.814 178.726 175.900 0.020 0.000 1.166 121 Y CA 1.495 59.600 58.100 0.009 0.000 1.163 121 Y CB -0.075 38.389 38.460 0.008 0.000 0.974 121 Y HN 0.442 nan 8.280 nan 0.000 0.511 122 Q N 0.505 120.413 119.800 0.180 0.000 2.061 122 Q HA -0.212 4.229 4.340 0.169 0.000 0.204 122 Q C 2.289 178.342 176.000 0.088 0.000 0.984 122 Q CA 2.035 57.902 55.803 0.107 0.000 0.846 122 Q CB -0.538 28.247 28.738 0.078 0.000 0.902 122 Q HN 0.429 nan 8.270 nan 0.000 0.421 123 A N -0.144 122.736 122.820 0.101 0.000 1.898 123 A HA -0.099 4.322 4.320 0.169 0.000 0.216 123 A C 2.130 179.772 177.584 0.097 0.000 1.181 123 A CA 1.418 53.522 52.037 0.112 0.000 0.620 123 A CB -0.669 18.436 19.000 0.174 0.000 0.819 123 A HN 0.470 nan 8.150 nan 0.000 0.442 124 I N -0.524 120.144 120.570 0.163 0.000 2.252 124 I HA -0.239 4.033 4.170 0.169 0.000 0.245 124 I C 2.433 178.568 176.117 0.030 0.000 1.102 124 I CA 1.489 62.872 61.300 0.138 0.000 1.385 124 I CB -0.514 37.640 38.000 0.257 0.000 1.064 124 I HN 0.405 nan 8.210 nan 0.000 0.414 125 E N 1.177 121.415 120.200 0.062 0.000 2.110 125 E HA -0.231 4.220 4.350 0.169 0.000 0.193 125 E C 2.144 178.732 176.600 -0.020 0.000 0.988 125 E CA 1.177 57.589 56.400 0.020 0.000 0.804 125 E CB -0.011 29.706 29.700 0.028 0.000 0.745 125 E HN 0.450 nan 8.360 nan 0.000 0.458 126 K N 0.614 121.001 120.400 -0.023 0.000 2.063 126 K HA -0.103 4.318 4.320 0.169 0.000 0.208 126 K C 1.794 178.346 176.600 -0.080 0.000 1.048 126 K CA 1.116 57.379 56.287 -0.040 0.000 0.928 126 K CB -0.094 32.389 32.500 -0.028 0.000 0.713 126 K HN 0.064 nan 8.250 nan 0.000 0.442 127 N N 0.597 119.208 118.700 -0.148 0.000 2.512 127 N HA -0.054 4.788 4.740 0.169 0.000 0.183 127 N C 1.378 176.802 175.510 -0.143 0.000 1.073 127 N CA 0.711 53.635 53.050 -0.209 0.000 0.911 127 N CB 0.168 38.373 38.487 -0.471 0.000 0.964 127 N HN 0.193 nan 8.380 nan 0.000 0.447 128 A N 1.008 123.771 122.820 -0.095 0.000 2.167 128 A HA -0.020 4.401 4.320 0.169 0.000 0.214 128 A C 0.581 178.137 177.584 -0.048 0.000 1.151 128 A CA 0.313 52.315 52.037 -0.059 0.000 0.735 128 A CB 0.090 19.068 19.000 -0.037 0.000 0.802 128 A HN 0.029 nan 8.150 nan 0.000 0.467 129 K N -0.466 119.905 120.400 -0.048 0.000 3.451 129 K HA -0.178 4.243 4.320 0.169 0.000 0.273 129 K C -0.572 176.009 176.600 -0.032 0.000 0.944 129 K CA 0.740 57.004 56.287 -0.038 0.000 0.734 129 K CB -2.175 30.303 32.500 -0.037 0.000 1.437 129 K HN 0.640 nan 8.250 nan 0.000 0.454 130 I N 0.887 121.438 120.570 -0.031 0.000 2.441 130 I HA 0.027 4.298 4.170 0.169 0.000 0.287 130 I C 1.697 177.799 176.117 -0.026 0.000 1.049 130 I CA 0.131 61.413 61.300 -0.030 0.000 1.381 130 I CB 1.047 39.027 38.000 -0.033 0.000 1.409 130 I HN 0.269 nan 8.210 nan 0.000 0.523 131 T N -0.238 114.301 114.554 -0.024 0.000 3.174 131 T HA 0.185 4.636 4.350 0.169 0.000 0.269 131 T C 0.328 175.017 174.700 -0.019 0.000 1.017 131 T CA -0.337 61.751 62.100 -0.020 0.000 0.899 131 T CB -0.313 68.544 68.868 -0.018 0.000 1.077 131 T HN 0.701 nan 8.240 nan 0.000 0.552 132 T N -2.650 111.892 114.554 -0.021 0.000 2.901 132 T HA 0.732 5.184 4.350 0.169 0.000 0.293 132 T C 0.907 175.595 174.700 -0.019 0.000 1.084 132 T CA -0.135 61.954 62.100 -0.019 0.000 1.008 132 T CB 1.379 70.234 68.868 -0.020 0.000 1.170 132 T HN 0.862 nan 8.240 nan 0.000 0.509 133 G N 2.446 111.236 108.800 -0.016 0.000 2.596 133 G HA2 -0.337 3.724 3.960 0.169 0.000 0.295 133 G HA3 -0.337 3.724 3.960 0.169 0.000 0.295 133 G C 0.370 175.261 174.900 -0.015 0.000 1.240 133 G CA 0.951 46.042 45.100 -0.015 0.000 0.985 133 G HN 1.341 nan 8.290 nan 0.000 0.555 134 D N 0.614 121.004 120.400 -0.017 0.000 2.340 134 D HA 0.143 4.884 4.640 0.169 0.000 0.220 134 D C 1.326 177.615 176.300 -0.018 0.000 1.039 134 D CA 1.024 55.015 54.000 -0.015 0.000 0.866 134 D CB -0.239 40.552 40.800 -0.014 0.000 0.913 134 D HN 0.939 nan 8.370 nan 0.000 0.523 135 Q N -0.728 119.058 119.800 -0.023 0.000 2.481 135 Q HA -0.220 4.221 4.340 0.169 0.000 0.258 135 Q C -0.130 175.852 176.000 -0.030 0.000 0.961 135 Q CA 0.964 56.752 55.803 -0.025 0.000 1.121 135 Q CB -2.560 26.166 28.738 -0.019 0.000 1.503 135 Q HN 0.603 nan 8.270 nan 0.000 0.544 136 S N -0.462 115.215 115.700 -0.038 0.000 2.738 136 S HA 0.507 5.078 4.470 0.169 0.000 0.284 136 S C 1.101 175.658 174.600 -0.072 0.000 1.146 136 S CA -0.328 57.841 58.200 -0.051 0.000 0.997 136 S CB 1.594 64.759 63.200 -0.057 0.000 1.081 136 S HN 0.426 nan 8.310 nan 0.000 0.553 137 R N 0.597 121.033 120.500 -0.107 0.000 2.159 137 R HA -0.102 4.339 4.340 0.169 0.000 0.237 137 R C 1.946 178.173 176.300 -0.123 0.000 1.131 137 R CA 1.551 57.575 56.100 -0.127 0.000 0.982 137 R CB -0.602 29.574 30.300 -0.206 0.000 0.868 137 R HN 0.711 nan 8.270 nan 0.000 0.453 138 K N 1.096 121.426 120.400 -0.115 0.000 2.152 138 K HA -0.143 4.278 4.320 0.169 0.000 0.206 138 K C 1.383 177.933 176.600 -0.083 0.000 1.048 138 K CA 1.586 57.816 56.287 -0.095 0.000 0.933 138 K CB 0.114 32.572 32.500 -0.071 0.000 0.721 138 K HN 0.221 nan 8.250 nan 0.000 0.447 139 E N 0.597 120.754 120.200 -0.071 0.000 2.409 139 E HA -0.137 4.314 4.350 0.169 0.000 0.198 139 E C 1.776 178.332 176.600 -0.072 0.000 1.024 139 E CA 0.623 56.986 56.400 -0.061 0.000 0.861 139 E CB 0.048 29.719 29.700 -0.048 0.000 0.788 139 E HN 0.443 nan 8.360 nan 0.000 0.521 140 L N -0.502 120.667 121.223 -0.090 0.000 2.375 140 L HA 0.118 4.559 4.340 0.169 0.000 0.215 140 L C 1.270 178.058 176.870 -0.136 0.000 1.108 140 L CA 0.479 55.259 54.840 -0.100 0.000 0.830 140 L CB -0.303 41.697 42.059 -0.097 0.000 0.959 140 L HN 0.141 nan 8.230 nan 0.000 0.457 141 G N 0.248 108.947 108.800 -0.168 0.000 2.698 141 G HA2 -0.172 3.889 3.960 0.169 0.000 0.225 141 G HA3 -0.172 3.889 3.960 0.169 0.000 0.225 141 G C -0.987 173.695 174.900 -0.363 0.000 1.345 141 G CA -0.588 44.355 45.100 -0.263 0.000 0.871 141 G HN 0.041 nan 8.290 nan 0.000 0.540 142 L N -0.185 120.650 121.223 -0.648 0.000 2.397 142 L HA 0.880 5.321 4.340 0.169 0.000 0.251 142 L C 0.683 177.102 176.870 -0.750 0.000 1.064 142 L CA -0.299 54.135 54.840 -0.677 0.000 0.859 142 L CB 2.210 43.841 42.059 -0.714 0.000 1.468 142 L HN 2.569 nan 8.230 nan 0.000 0.411 143 G N -0.187 108.401 108.800 -0.355 0.000 2.375 143 G HA2 0.027 4.089 3.960 0.169 0.000 0.663 143 G HA3 0.027 4.089 3.960 0.169 0.000 0.663 143 G C -0.093 174.719 174.900 -0.148 0.000 1.391 143 G CA -0.724 44.319 45.100 -0.095 0.000 0.949 143 G HN 0.339 nan 8.290 nan 0.000 0.646 144 I N 0.775 121.240 120.570 -0.174 0.000 2.179 144 I HA -0.136 4.135 4.170 0.169 0.000 0.242 144 I C 2.527 178.520 176.117 -0.207 0.000 1.088 144 I CA 1.647 62.806 61.300 -0.235 0.000 1.357 144 I CB -0.895 36.909 38.000 -0.328 0.000 1.051 144 I HN 0.583 nan 8.210 nan 0.000 0.409 145 N N 0.804 119.381 118.700 -0.204 0.000 2.223 145 N HA -0.168 4.673 4.740 0.169 0.000 0.185 145 N C 1.789 177.221 175.510 -0.130 0.000 1.016 145 N CA 0.813 53.767 53.050 -0.160 0.000 0.863 145 N CB -0.423 37.977 38.487 -0.145 0.000 0.983 145 N HN 0.241 nan 8.380 nan 0.000 0.429 146 L N 0.459 121.598 121.223 -0.140 0.000 2.072 146 L HA 0.024 4.465 4.340 0.169 0.000 0.205 146 L C 1.933 178.728 176.870 -0.124 0.000 1.079 146 L CA 1.080 55.841 54.840 -0.131 0.000 0.752 146 L CB -0.755 41.207 42.059 -0.163 0.000 0.906 146 L HN 0.073 nan 8.230 nan 0.000 0.436 147 L N -0.438 120.693 121.223 -0.154 0.000 2.046 147 L HA -0.181 4.261 4.340 0.169 0.000 0.208 147 L C 2.328 179.118 176.870 -0.132 0.000 1.077 147 L CA 1.824 56.559 54.840 -0.175 0.000 0.747 147 L CB -0.548 41.356 42.059 -0.259 0.000 0.896 147 L HN 0.302 nan 8.230 nan 0.000 0.432 148 I N -1.063 119.434 120.570 -0.123 0.000 2.179 148 I HA -0.315 3.957 4.170 0.169 0.000 0.242 148 I C 2.199 178.281 176.117 -0.058 0.000 1.088 148 I CA 1.771 63.020 61.300 -0.086 0.000 1.357 148 I CB -0.699 37.250 38.000 -0.084 0.000 1.051 148 I HN 0.272 nan 8.210 nan 0.000 0.409 149 T N 0.717 115.235 114.554 -0.061 0.000 2.746 149 T HA -0.135 4.316 4.350 0.169 0.000 0.267 149 T C 1.911 176.596 174.700 -0.026 0.000 1.039 149 T CA 1.193 63.266 62.100 -0.045 0.000 1.142 149 T CB -0.082 68.754 68.868 -0.052 0.000 0.866 149 T HN 0.159 nan 8.240 nan 0.000 0.444 150 M N 0.499 120.094 119.600 -0.010 0.000 2.229 150 M HA 0.124 4.706 4.480 0.169 0.000 0.264 150 M C 2.245 178.593 176.300 0.080 0.000 1.063 150 M CA 1.065 56.394 55.300 0.049 0.000 1.114 150 M CB -1.090 31.558 32.600 0.081 0.000 1.387 150 M HN 0.283 nan 8.290 nan 0.000 0.420 151 I N 0.309 120.913 120.570 0.055 0.000 2.361 151 I HA -0.284 3.987 4.170 0.169 0.000 0.251 151 I C 1.943 178.007 176.117 -0.088 0.000 1.133 151 I CA 1.317 62.595 61.300 -0.038 0.000 1.413 151 I CB -0.452 37.545 38.000 -0.006 0.000 1.073 151 I HN 0.262 nan 8.210 nan 0.000 0.424 152 D N 0.907 121.278 120.400 -0.047 0.000 2.263 152 D HA -0.135 4.606 4.640 0.169 0.000 0.208 152 D C 2.105 178.374 176.300 -0.051 0.000 0.971 152 D CA 1.228 55.201 54.000 -0.045 0.000 0.867 152 D CB -0.060 40.721 40.800 -0.033 0.000 0.929 152 D HN 0.287 nan 8.370 nan 0.000 0.492 153 G N -0.377 108.390 108.800 -0.055 0.000 2.650 153 G HA2 -0.048 4.013 3.960 0.169 0.000 0.214 153 G HA3 -0.048 4.013 3.960 0.169 0.000 0.214 153 G C 1.388 176.242 174.900 -0.076 0.000 1.136 153 G CA 1.025 46.095 45.100 -0.050 0.000 0.789 153 G HN 0.393 nan 8.290 nan 0.000 0.536 154 V N -2.686 117.148 119.914 -0.132 0.000 3.539 154 V HA 0.328 4.549 4.120 0.169 0.000 0.262 154 V C 0.426 176.470 176.094 -0.084 0.000 1.381 154 V CA -0.062 62.158 62.300 -0.134 0.000 1.060 154 V CB -0.351 31.302 31.823 -0.283 0.000 0.842 154 V HN 0.102 nan 8.190 nan 0.000 0.445 155 N N 2.396 121.042 118.700 -0.090 0.000 2.416 155 N HA 0.192 5.034 4.740 0.169 0.000 0.265 155 N C 0.238 175.731 175.510 -0.028 0.000 1.195 155 N CA 0.301 53.321 53.050 -0.050 0.000 0.943 155 N CB -0.257 38.204 38.487 -0.043 0.000 1.115 155 N HN 0.443 nan 8.380 nan 0.000 0.481 156 K N 0.639 121.029 120.400 -0.017 0.000 3.125 156 K HA -0.187 4.234 4.320 0.169 0.000 0.268 156 K C -0.848 175.747 176.600 -0.009 0.000 1.078 156 K CA 0.702 56.983 56.287 -0.011 0.000 0.775 156 K CB -0.846 31.647 32.500 -0.012 0.000 1.253 156 K HN 0.569 nan 8.250 nan 0.000 0.486 157 K N 0.123 120.520 120.400 -0.005 0.000 2.443 157 K HA 0.385 4.807 4.320 0.169 0.000 0.251 157 K C -0.483 176.121 176.600 0.006 0.000 0.972 157 K CA -0.878 55.406 56.287 -0.005 0.000 0.833 157 K CB 2.143 34.633 32.500 -0.016 0.000 1.317 157 K HN -0.009 nan 8.250 nan 0.000 0.441 158 V N 2.000 121.917 119.914 0.005 0.000 2.637 158 V HA 0.107 4.329 4.120 0.169 0.000 0.296 158 V C 0.444 176.541 176.094 0.006 0.000 1.046 158 V CA -0.127 62.181 62.300 0.012 0.000 1.066 158 V CB 0.463 32.291 31.823 0.008 0.000 0.968 158 V HN 0.653 nan 8.190 nan 0.000 0.483 159 R N 4.900 125.408 120.500 0.013 0.000 2.484 159 R HA 0.333 4.775 4.340 0.169 0.000 0.293 159 R C -1.253 175.037 176.300 -0.017 0.000 1.023 159 R CA -0.065 56.023 56.100 -0.019 0.000 1.037 159 R CB 0.472 30.747 30.300 -0.042 0.000 0.951 159 R HN 0.641 nan 8.270 nan 0.000 0.418 160 V N 6.471 126.369 119.914 -0.025 0.000 2.443 160 V HA 0.076 4.297 4.120 0.169 0.000 0.293 160 V C 1.168 177.250 176.094 -0.019 0.000 1.021 160 V CA -0.691 61.598 62.300 -0.017 0.000 0.848 160 V CB 1.672 33.485 31.823 -0.016 0.000 0.998 160 V HN 0.770 nan 8.190 nan 0.000 0.424 161 V N 3.907 123.812 119.914 -0.014 0.000 2.278 161 V HA -0.309 3.912 4.120 0.169 0.000 0.251 161 V C 2.406 178.476 176.094 -0.040 0.000 1.062 161 V CA 2.745 65.034 62.300 -0.018 0.000 1.038 161 V CB -0.606 31.197 31.823 -0.035 0.000 0.646 161 V HN 0.985 nan 8.190 nan 0.000 0.447 162 K N -0.089 120.286 120.400 -0.042 0.000 2.032 162 K HA -0.252 4.169 4.320 0.169 0.000 0.209 162 K C 1.850 178.437 176.600 -0.021 0.000 1.048 162 K CA 2.155 58.417 56.287 -0.042 0.000 0.927 162 K CB -0.271 32.208 32.500 -0.035 0.000 0.712 162 K HN 0.514 nan 8.250 nan 0.000 0.441 163 D N 0.166 120.559 120.400 -0.012 0.000 2.183 163 D HA -0.155 4.587 4.640 0.169 0.000 0.203 163 D C 1.784 178.102 176.300 0.029 0.000 0.969 163 D CA 0.895 54.896 54.000 0.002 0.000 0.842 163 D CB -0.022 40.771 40.800 -0.011 0.000 0.957 163 D HN 0.470 nan 8.370 nan 0.000 0.484 164 E N 0.985 121.198 120.200 0.021 0.000 2.051 164 E HA -0.156 4.295 4.350 0.169 0.000 0.192 164 E C 2.009 178.675 176.600 0.110 0.000 0.991 164 E CA 1.038 57.466 56.400 0.047 0.000 0.799 164 E CB 0.059 29.789 29.700 0.050 0.000 0.748 164 E HN 0.123 nan 8.360 nan 0.000 0.449 165 A N 1.329 124.193 122.820 0.075 0.000 1.902 165 A HA -0.165 4.257 4.320 0.169 0.000 0.217 165 A C 2.185 179.801 177.584 0.052 0.000 1.181 165 A CA 1.456 53.535 52.037 0.070 0.000 0.623 165 A CB -0.459 18.512 19.000 -0.047 0.000 0.818 165 A HN 0.198 nan 8.150 nan 0.000 0.443 166 R N -1.809 118.712 120.500 0.035 0.000 2.092 166 R HA -0.092 4.349 4.340 0.169 0.000 0.231 166 R C 2.027 178.343 176.300 0.026 0.000 1.119 166 R CA 1.531 57.642 56.100 0.018 0.000 0.970 166 R CB -0.499 29.805 30.300 0.007 0.000 0.864 166 R HN 0.676 nan 8.270 nan 0.000 0.440 167 F N 1.458 121.366 119.950 -0.070 0.000 2.113 167 F HA -0.137 4.494 4.527 0.174 0.000 0.297 167 F C 1.832 177.596 175.800 -0.059 0.000 1.103 167 F CA 1.307 59.252 58.000 -0.092 0.000 1.248 167 F CB -0.148 38.764 39.000 -0.146 0.000 0.999 167 F HN -0.122 nan 8.300 nan 0.000 0.475 168 L N 0.219 121.253 121.223 -0.315 0.000 2.046 168 L HA -0.237 4.205 4.340 0.169 0.000 0.208 168 L C 2.504 179.281 176.870 -0.154 0.000 1.077 168 L CA 1.199 55.850 54.840 -0.315 0.000 0.747 168 L CB -0.783 41.291 42.059 0.025 0.000 0.896 168 L HN 0.276 nan 8.230 nan 0.000 0.432 169 L N -0.670 120.526 121.223 -0.045 0.000 2.046 169 L HA -0.245 4.196 4.340 0.169 0.000 0.208 169 L C 2.474 179.321 176.870 -0.038 0.000 1.077 169 L CA 1.008 55.865 54.840 0.029 0.000 0.747 169 L CB -0.410 41.659 42.059 0.017 0.000 0.896 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 I N -0.118 120.375 120.570 -0.129 0.000 2.406 170 I HA -0.127 4.144 4.170 0.169 0.000 0.249 170 I C 2.814 178.835 176.117 -0.160 0.000 1.122 170 I CA 1.317 62.532 61.300 -0.141 0.000 1.431 170 I CB -1.540 36.367 38.000 -0.155 0.000 1.087 170 I HN 0.129 nan 8.210 nan 0.000 0.424 171 A N 1.332 123.966 122.820 -0.310 0.000 1.902 171 A HA -0.154 4.268 4.320 0.169 0.000 0.217 171 A C 2.371 179.975 177.584 0.035 0.000 1.181 171 A CA 1.386 53.289 52.037 -0.223 0.000 0.623 171 A CB -0.732 17.948 19.000 -0.534 0.000 0.818 171 A HN 0.355 nan 8.150 nan 0.000 0.443 172 I N -0.676 119.903 120.570 0.014 0.000 2.179 172 I HA -0.307 3.965 4.170 0.169 0.000 0.242 172 I C 2.788 178.988 176.117 0.138 0.000 1.088 172 I CA 1.547 62.910 61.300 0.105 0.000 1.357 172 I CB -0.453 37.615 38.000 0.114 0.000 1.051 172 I HN 0.426 nan 8.210 nan 0.000 0.409 173 Q N -0.114 119.761 119.800 0.126 0.000 2.119 173 Q HA -0.134 4.308 4.340 0.169 0.000 0.201 173 Q C 2.153 178.236 176.000 0.138 0.000 0.972 173 Q CA 1.200 57.077 55.803 0.124 0.000 0.847 173 Q CB -0.035 28.738 28.738 0.058 0.000 0.903 173 Q HN 0.441 nan 8.270 nan 0.000 0.433 174 M N -0.016 119.666 119.600 0.138 0.000 2.562 174 M HA -0.032 4.549 4.480 0.169 0.000 0.257 174 M C 1.659 178.180 176.300 0.367 0.000 1.099 174 M CA 1.096 56.535 55.300 0.231 0.000 1.099 174 M CB -0.455 32.228 32.600 0.139 0.000 1.427 174 M HN 0.335 nan 8.290 nan 0.000 0.489 175 T N -2.722 112.008 114.554 0.293 0.000 3.478 175 T HA 0.345 4.796 4.350 0.169 0.000 0.223 175 T C 1.921 176.680 174.700 0.098 0.000 0.958 175 T CA 0.511 62.775 62.100 0.272 0.000 1.324 175 T CB -0.468 68.607 68.868 0.345 0.000 1.262 175 T HN 0.110 nan 8.240 nan 0.000 0.379 176 A N 2.085 124.947 122.820 0.070 0.000 1.865 176 A HA -0.108 4.313 4.320 0.169 0.000 0.217 176 A C 2.372 179.908 177.584 -0.080 0.000 1.191 176 A CA 1.800 53.817 52.037 -0.033 0.000 0.623 176 A CB -0.847 18.140 19.000 -0.021 0.000 0.826 176 A HN 0.607 nan 8.150 nan 0.000 0.444 177 E N -0.096 120.121 120.200 0.030 0.000 2.106 177 E HA -0.095 4.356 4.350 0.169 0.000 0.192 177 E C 2.286 178.959 176.600 0.121 0.000 0.984 177 E CA 1.176 57.638 56.400 0.103 0.000 0.806 177 E CB -0.630 29.201 29.700 0.219 0.000 0.750 177 E HN 0.589 nan 8.360 nan 0.000 0.458 178 A N 1.536 124.424 122.820 0.112 0.000 1.969 178 A HA -0.013 4.408 4.320 0.169 0.000 0.218 178 A C 2.401 179.974 177.584 -0.017 0.000 1.169 178 A CA 1.688 53.790 52.037 0.108 0.000 0.635 178 A CB -0.402 18.716 19.000 0.198 0.000 0.810 178 A HN 0.254 nan 8.150 nan 0.000 0.445 179 A N -0.085 122.679 122.820 -0.092 0.000 1.930 179 A HA -0.115 4.307 4.320 0.169 0.000 0.217 179 A C 2.237 179.681 177.584 -0.234 0.000 1.175 179 A CA 1.404 53.339 52.037 -0.169 0.000 0.627 179 A CB -0.370 18.517 19.000 -0.188 0.000 0.815 179 A HN 0.547 nan 8.150 nan 0.000 0.443 180 R N -1.948 118.326 120.500 -0.377 0.000 2.090 180 R HA 0.048 4.490 4.340 0.169 0.000 0.228 180 R C -0.628 175.195 176.300 -0.796 0.000 1.110 180 R CA 0.659 56.340 56.100 -0.699 0.000 0.973 180 R CB -0.070 29.442 30.300 -1.312 0.000 0.869 180 R HN 0.472 nan 8.270 nan 0.000 0.440 181 F N -0.091 119.768 119.950 -0.151 0.000 2.434 181 F HA 0.398 4.992 4.527 0.112 0.000 0.355 181 F C 0.956 176.660 175.800 -0.161 0.000 1.115 181 F CA -0.949 56.912 58.000 -0.232 0.000 1.010 181 F CB 1.358 40.123 39.000 -0.391 0.000 1.234 181 F HN -0.315 nan 8.300 nan 0.000 0.439 182 R N 0.894 121.407 120.500 0.021 0.000 2.193 182 R HA -0.202 4.239 4.340 0.169 0.000 0.229 182 R C 1.491 177.822 176.300 0.053 0.000 1.110 182 R CA 1.098 57.216 56.100 0.029 0.000 0.988 182 R CB -0.222 30.095 30.300 0.027 0.000 0.871 182 R HN 0.700 nan 8.270 nan 0.000 0.458 183 Y N 1.320 121.561 120.300 -0.097 0.000 2.224 183 Y HA -0.191 4.461 4.550 0.170 0.000 0.289 183 Y C 1.850 177.742 175.900 -0.014 0.000 1.146 183 Y CA 1.396 59.451 58.100 -0.074 0.000 1.182 183 Y CB -0.064 38.297 38.460 -0.165 0.000 0.983 183 Y HN -0.060 nan 8.280 nan 0.000 0.524 184 I N -0.080 120.514 120.570 0.041 0.000 2.286 184 I HA -0.297 3.974 4.170 0.169 0.000 0.245 184 I C 2.574 178.742 176.117 0.086 0.000 1.104 184 I CA 1.607 62.944 61.300 0.063 0.000 1.397 184 I CB -0.550 37.537 38.000 0.146 0.000 1.072 184 I HN 0.290 nan 8.210 nan 0.000 0.417 185 Q N 1.599 121.460 119.800 0.103 0.000 2.061 185 Q HA -0.254 4.187 4.340 0.169 0.000 0.204 185 Q C 1.806 177.871 176.000 0.107 0.000 0.984 185 Q CA 2.173 58.073 55.803 0.163 0.000 0.846 185 Q CB -0.165 28.622 28.738 0.081 0.000 0.902 185 Q HN 0.579 nan 8.270 nan 0.000 0.421 186 N N -0.100 118.598 118.700 -0.004 0.000 2.166 186 N HA -0.132 4.710 4.740 0.169 0.000 0.186 186 N C 1.903 177.330 175.510 -0.139 0.000 1.019 186 N CA 0.965 53.977 53.050 -0.064 0.000 0.856 186 N CB -0.049 38.381 38.487 -0.096 0.000 0.993 186 N HN 0.238 nan 8.380 nan 0.000 0.426 187 L N 0.531 121.629 121.223 -0.209 0.000 2.056 187 L HA -0.126 4.315 4.340 0.169 0.000 0.207 187 L C 2.202 178.868 176.870 -0.341 0.000 1.078 187 L CA 0.764 55.412 54.840 -0.320 0.000 0.749 187 L CB -0.340 41.589 42.059 -0.217 0.000 0.901 187 L HN 0.066 nan 8.230 nan 0.000 0.433 188 V N -0.144 119.767 119.914 -0.004 0.000 2.343 188 V HA -0.276 3.946 4.120 0.169 0.000 0.247 188 V C 2.731 178.859 176.094 0.056 0.000 1.051 188 V CA 2.372 64.731 62.300 0.098 0.000 1.036 188 V CB -0.963 30.950 31.823 0.149 0.000 0.654 188 V HN 0.676 nan 8.190 nan 0.000 0.451 189 T N -1.624 112.976 114.554 0.078 0.000 2.904 189 T HA -0.219 4.232 4.350 0.169 0.000 0.267 189 T C 1.864 176.576 174.700 0.021 0.000 1.059 189 T CA 1.545 63.695 62.100 0.083 0.000 1.137 189 T CB -0.257 68.647 68.868 0.059 0.000 0.879 189 T HN 0.450 nan 8.240 nan 0.000 0.467 190 K N 1.261 121.615 120.400 -0.076 0.000 2.097 190 K HA -0.035 4.387 4.320 0.169 0.000 0.206 190 K C 1.827 178.354 176.600 -0.122 0.000 1.049 190 K CA 1.283 57.506 56.287 -0.108 0.000 0.933 190 K CB -0.114 32.286 32.500 -0.167 0.000 0.717 190 K HN 0.284 nan 8.250 nan 0.000 0.442 191 N N 0.178 118.743 118.700 -0.226 0.000 2.336 191 N HA -0.043 4.798 4.740 0.169 0.000 0.189 191 N C -0.286 175.191 175.510 -0.056 0.000 1.113 191 N CA -0.059 52.856 53.050 -0.225 0.000 0.858 191 N CB 0.096 38.244 38.487 -0.566 0.000 0.970 191 N HN 0.072 nan 8.380 nan 0.000 0.471 192 F N 4.122 124.006 119.950 -0.110 0.000 2.623 192 F HA -0.034 4.593 4.527 0.167 0.000 0.386 192 F C -1.112 174.661 175.800 -0.044 0.000 1.068 192 F CA -0.750 57.210 58.000 -0.065 0.000 1.265 192 F CB 0.908 39.876 39.000 -0.054 0.000 1.026 192 F HN 0.064 nan 8.300 nan 0.000 0.568 193 P HA 0.079 nan 4.420 nan 0.000 0.269 193 P C -0.845 176.177 177.300 -0.462 0.000 1.478 193 P CA -0.092 62.300 63.100 -1.180 0.000 1.045 193 P CB 0.088 30.947 31.700 -1.403 0.000 1.512 194 N N 1.678 120.245 118.700 -0.221 0.000 2.371 194 N HA 0.030 4.871 4.740 0.169 0.000 0.243 194 N C 0.300 175.843 175.510 0.054 0.000 1.287 194 N CA 0.201 53.205 53.050 -0.077 0.000 0.911 194 N CB 1.145 39.617 38.487 -0.025 0.000 1.142 194 N HN 0.169 nan 8.380 nan 0.000 0.451 195 K N 0.492 120.903 120.400 0.019 0.000 2.185 195 K HA 0.320 4.741 4.320 0.169 0.000 0.271 195 K C -0.923 175.748 176.600 0.119 0.000 1.013 195 K CA -0.226 56.052 56.287 -0.015 0.000 0.943 195 K CB 0.393 32.846 32.500 -0.078 0.000 0.998 195 K HN 0.509 nan 8.250 nan 0.000 0.468 196 F N -0.671 119.238 119.950 -0.070 0.000 2.745 196 F HA 0.383 5.010 4.527 0.166 0.000 0.316 196 F C -1.323 174.451 175.800 -0.043 0.000 1.155 196 F CA -1.467 56.501 58.000 -0.053 0.000 0.937 196 F CB 0.514 39.483 39.000 -0.052 0.000 1.361 196 F HN 0.322 nan 8.300 nan 0.000 0.472 197 D N 1.409 121.885 120.400 0.125 0.000 2.382 197 D HA 0.285 5.026 4.640 0.169 0.000 0.245 197 D C -0.091 176.231 176.300 0.037 0.000 1.120 197 D CA 0.152 54.167 54.000 0.025 0.000 0.890 197 D CB 1.774 42.615 40.800 0.069 0.000 1.201 197 D HN 0.639 nan 8.370 nan 0.000 0.433 198 S N 0.854 116.523 115.700 -0.053 0.000 2.671 198 S HA 0.401 4.972 4.470 0.169 0.000 0.272 198 S C -0.281 174.349 174.600 0.051 0.000 1.174 198 S CA -0.452 57.740 58.200 -0.013 0.000 1.004 198 S CB 0.730 63.885 63.200 -0.076 0.000 1.077 198 S HN 0.381 nan 8.310 nan 0.000 0.553 199 E N -0.147 120.093 120.200 0.066 0.000 2.429 199 E HA 0.351 4.802 4.350 0.169 0.000 0.276 199 E C 0.037 176.662 176.600 0.041 0.000 0.953 199 E CA -0.941 55.502 56.400 0.072 0.000 0.787 199 E CB 0.766 30.543 29.700 0.129 0.000 1.307 199 E HN 0.462 nan 8.360 nan 0.000 0.458 200 N N 1.038 119.756 118.700 0.030 0.000 2.166 200 N HA -0.168 4.673 4.740 0.169 0.000 0.186 200 N C 1.409 176.919 175.510 0.000 0.000 1.019 200 N CA 1.156 54.216 53.050 0.016 0.000 0.856 200 N CB 0.012 38.513 38.487 0.023 0.000 0.993 200 N HN 0.392 nan 8.380 nan 0.000 0.426 201 K N 1.054 121.438 120.400 -0.027 0.000 2.097 201 K HA -0.056 4.366 4.320 0.169 0.000 0.206 201 K C 1.792 178.308 176.600 -0.140 0.000 1.049 201 K CA 0.721 56.892 56.287 -0.193 0.000 0.933 201 K CB 0.109 32.411 32.500 -0.331 0.000 0.717 201 K HN -0.107 nan 8.250 nan 0.000 0.442 202 V N 1.629 121.570 119.914 0.045 0.000 2.295 202 V HA -0.263 3.958 4.120 0.169 0.000 0.246 202 V C 2.286 178.384 176.094 0.006 0.000 1.049 202 V CA 1.377 63.737 62.300 0.099 0.000 1.024 202 V CB -0.344 31.543 31.823 0.107 0.000 0.648 202 V HN 0.342 nan 8.190 nan 0.000 0.447 203 I N -0.113 120.449 120.570 -0.013 0.000 2.315 203 I HA -0.213 4.058 4.170 0.169 0.000 0.248 203 I C 2.553 178.673 176.117 0.005 0.000 1.117 203 I CA 1.464 62.748 61.300 -0.026 0.000 1.404 203 I CB -1.341 36.640 38.000 -0.033 0.000 1.071 203 I HN 0.440 nan 8.210 nan 0.000 0.419 204 Q N -0.129 119.677 119.800 0.010 0.000 2.124 204 Q HA -0.196 4.245 4.340 0.169 0.000 0.202 204 Q C 2.282 178.319 176.000 0.061 0.000 0.977 204 Q CA 1.522 57.363 55.803 0.062 0.000 0.850 204 Q CB -0.224 28.594 28.738 0.134 0.000 0.901 204 Q HN 0.294 nan 8.270 nan 0.000 0.429 205 F N 1.386 121.248 119.950 -0.146 0.000 2.075 205 F HA -0.222 4.390 4.527 0.142 0.000 0.297 205 F C 2.415 177.945 175.800 -0.449 0.000 1.113 205 F CA 1.540 59.272 58.000 -0.446 0.000 1.218 205 F CB -0.461 37.913 39.000 -1.043 0.000 0.984 205 F HN 0.080 nan 8.300 nan 0.000 0.472 206 Q N -0.318 119.391 119.800 -0.151 0.000 2.077 206 Q HA -0.193 4.248 4.340 0.169 0.000 0.206 206 Q C 2.250 178.420 176.000 0.284 0.000 0.989 206 Q CA 2.280 58.158 55.803 0.125 0.000 0.853 206 Q CB -0.580 28.228 28.738 0.118 0.000 0.907 206 Q HN 0.490 nan 8.270 nan 0.000 0.418 207 V N -3.084 116.953 119.914 0.206 0.000 3.217 207 V HA 0.008 4.229 4.120 0.169 0.000 0.264 207 V C 1.261 177.506 176.094 0.252 0.000 1.135 207 V CA 1.314 63.748 62.300 0.223 0.000 1.142 207 V CB 0.278 32.195 31.823 0.157 0.000 0.754 207 V HN 0.064 nan 8.190 nan 0.000 0.484 208 S N -1.143 114.720 115.700 0.272 0.000 2.575 208 S HA 0.153 4.724 4.470 0.169 0.000 0.237 208 S C 0.806 175.592 174.600 0.310 0.000 0.975 208 S CA -0.254 58.090 58.200 0.240 0.000 0.960 208 S CB -0.222 63.064 63.200 0.144 0.000 0.822 208 S HN 0.844 nan 8.310 nan 0.000 0.472 209 W N 3.042 124.509 121.300 0.279 0.000 2.335 209 W HA -0.170 4.565 4.660 0.125 0.000 0.311 209 W C 2.052 178.649 176.519 0.130 0.000 1.213 209 W CA 1.452 58.966 57.345 0.282 0.000 1.274 209 W CB -0.719 28.920 29.460 0.299 0.000 1.148 209 W HN 0.242 nan 8.180 nan 0.000 0.498 210 S N 0.124 115.890 115.700 0.110 0.000 2.368 210 S HA -0.181 4.390 4.470 0.169 0.000 0.224 210 S C 1.769 176.339 174.600 -0.050 0.000 1.029 210 S CA 1.625 59.767 58.200 -0.096 0.000 0.988 210 S CB -0.381 62.828 63.200 0.014 0.000 0.838 210 S HN 0.273 nan 8.310 nan 0.000 0.462 211 K N 0.786 121.214 120.400 0.048 0.000 2.057 211 K HA 0.005 4.427 4.320 0.169 0.000 0.207 211 K C 1.990 178.595 176.600 0.009 0.000 1.049 211 K CA 1.143 57.486 56.287 0.094 0.000 0.931 211 K CB -0.339 32.303 32.500 0.236 0.000 0.714 211 K HN 0.337 nan 8.250 nan 0.000 0.440 212 I N 0.772 121.235 120.570 -0.179 0.000 2.202 212 I HA -0.267 4.004 4.170 0.169 0.000 0.242 212 I C 2.222 178.307 176.117 -0.053 0.000 1.091 212 I CA 1.103 62.234 61.300 -0.281 0.000 1.368 212 I CB -0.212 37.633 38.000 -0.258 0.000 1.058 212 I HN 0.052 nan 8.210 nan 0.000 0.410 213 S N 0.124 115.768 115.700 -0.093 0.000 2.382 213 S HA -0.176 4.395 4.470 0.169 0.000 0.228 213 S C 2.035 176.638 174.600 0.006 0.000 1.027 213 S CA 1.930 60.084 58.200 -0.078 0.000 0.991 213 S CB -0.398 62.603 63.200 -0.330 0.000 0.823 213 S HN 0.465 nan 8.310 nan 0.000 0.469 214 T N 2.243 116.784 114.554 -0.022 0.000 2.777 214 T HA 0.001 4.453 4.350 0.169 0.000 0.266 214 T C 2.157 176.908 174.700 0.085 0.000 1.040 214 T CA 1.166 63.293 62.100 0.044 0.000 1.141 214 T CB -0.449 68.440 68.868 0.035 0.000 0.868 214 T HN 0.466 nan 8.240 nan 0.000 0.444 215 A N 1.082 123.918 122.820 0.028 0.000 1.902 215 A HA 0.011 4.432 4.320 0.169 0.000 0.217 215 A C 2.256 179.958 177.584 0.196 0.000 1.181 215 A CA 1.139 53.145 52.037 -0.051 0.000 0.623 215 A CB -0.688 17.957 19.000 -0.593 0.000 0.818 215 A HN 0.530 nan 8.150 nan 0.000 0.443 216 I N -2.071 118.660 120.570 0.267 0.000 2.353 216 I HA -0.159 4.112 4.170 0.169 0.000 0.248 216 I C 2.311 178.510 176.117 0.136 0.000 1.119 216 I CA 1.158 62.606 61.300 0.248 0.000 1.417 216 I CB -0.307 37.835 38.000 0.236 0.000 1.078 216 I HN 0.409 nan 8.210 nan 0.000 0.421 217 F N 1.572 121.460 119.950 -0.103 0.000 2.186 217 F HA -0.067 4.562 4.527 0.170 0.000 0.299 217 F C 1.950 177.597 175.800 -0.254 0.000 1.090 217 F CA 1.650 59.415 58.000 -0.391 0.000 1.307 217 F CB -0.266 38.371 39.000 -0.605 0.000 1.019 217 F HN -0.038 nan 8.300 nan 0.000 0.489 218 G N -1.647 107.030 108.800 -0.204 0.000 3.528 218 G HA2 0.104 4.166 3.960 0.169 0.000 0.266 218 G HA3 0.104 4.166 3.960 0.169 0.000 0.266 218 G C -0.441 174.415 174.900 -0.074 0.000 1.004 218 G CA 0.322 45.266 45.100 -0.261 0.000 0.853 218 G HN 0.255 nan 8.290 nan 0.000 0.501 219 D N -0.065 120.357 120.400 0.037 0.000 2.914 219 D HA 0.245 4.986 4.640 0.169 0.000 0.349 219 D C -1.032 175.402 176.300 0.222 0.000 1.540 219 D CA -0.303 53.778 54.000 0.135 0.000 0.778 219 D CB 0.241 41.177 40.800 0.227 0.000 1.213 219 D HN 0.038 nan 8.370 nan 0.000 0.451 220 C N 1.005 120.367 119.300 0.103 0.000 2.608 220 C HA 0.629 5.190 4.460 0.169 0.000 0.325 220 C C -1.316 173.655 174.990 -0.032 0.000 1.147 220 C CA -0.627 58.412 59.018 0.035 0.000 1.359 220 C CB 0.593 28.297 27.740 -0.061 0.000 1.912 220 C HN 0.159 nan 8.230 nan 0.000 0.466 221 K N 4.699 125.076 120.400 -0.039 0.000 2.450 221 K HA 0.376 4.798 4.320 0.169 0.000 0.257 221 K C -0.147 176.424 176.600 -0.048 0.000 0.953 221 K CA -0.410 55.855 56.287 -0.037 0.000 0.844 221 K CB 1.098 33.587 32.500 -0.017 0.000 1.103 221 K HN 0.758 nan 8.250 nan 0.000 0.429 222 N N 1.971 120.645 118.700 -0.043 0.000 2.714 222 N HA -0.228 4.613 4.740 0.169 0.000 0.252 222 N C 0.614 176.088 175.510 -0.059 0.000 1.014 222 N CA 1.481 54.508 53.050 -0.038 0.000 0.735 222 N CB -0.892 37.580 38.487 -0.024 0.000 0.924 222 N HN 1.172 nan 8.380 nan 0.000 0.540 223 G N -2.789 105.952 108.800 -0.099 0.000 2.179 223 G HA2 -0.317 3.744 3.960 0.169 0.000 0.260 223 G HA3 -0.317 3.744 3.960 0.169 0.000 0.260 223 G C -0.021 174.741 174.900 -0.230 0.000 0.977 223 G CA 0.367 45.376 45.100 -0.153 0.000 0.641 223 G HN 0.479 nan 8.290 nan 0.000 0.533 224 V N 1.500 121.305 119.914 -0.182 0.000 2.384 224 V HA 0.607 4.828 4.120 0.169 0.000 0.287 224 V C 0.501 176.537 176.094 -0.097 0.000 1.020 224 V CA -1.005 61.214 62.300 -0.135 0.000 0.850 224 V CB 1.142 32.949 31.823 -0.027 0.000 0.987 224 V HN 0.241 nan 8.190 nan 0.000 0.436 225 F N 3.188 123.189 119.950 0.084 0.000 2.506 225 F HA 0.162 4.791 4.527 0.170 0.000 0.351 225 F C 1.704 177.571 175.800 0.113 0.000 1.136 225 F CA -0.032 58.041 58.000 0.121 0.000 1.298 225 F CB 0.624 39.747 39.000 0.206 0.000 1.145 225 F HN 0.494 nan 8.300 nan 0.000 0.593 226 N N 1.798 120.696 118.700 0.330 0.000 2.512 226 N HA -0.058 4.784 4.740 0.169 0.000 0.183 226 N C -0.216 175.377 175.510 0.139 0.000 1.073 226 N CA 0.706 53.865 53.050 0.180 0.000 0.911 226 N CB -0.009 38.557 38.487 0.132 0.000 0.964 226 N HN 0.610 nan 8.380 nan 0.000 0.447 227 K N -0.936 119.572 120.400 0.180 0.000 2.578 227 K HA 0.305 4.727 4.320 0.169 0.000 0.287 227 K C -1.762 174.843 176.600 0.008 0.000 1.010 227 K CA -0.830 55.471 56.287 0.025 0.000 0.889 227 K CB 1.177 33.610 32.500 -0.111 0.000 1.514 227 K HN -0.356 nan 8.250 nan 0.000 0.424 228 D N 0.730 121.064 120.400 -0.109 0.000 2.382 228 D HA 0.207 4.948 4.640 0.169 0.000 0.245 228 D C -0.925 175.152 176.300 -0.372 0.000 1.120 228 D CA 0.572 54.496 54.000 -0.126 0.000 0.890 228 D CB 0.303 41.028 40.800 -0.125 0.000 1.201 228 D HN 0.311 nan 8.370 nan 0.000 0.433 229 Y N 0.202 120.285 120.300 -0.362 0.000 2.499 229 Y HA 0.283 4.936 4.550 0.171 0.000 0.347 229 Y C -0.102 175.366 175.900 -0.720 0.000 0.987 229 Y CA -0.837 56.882 58.100 -0.635 0.000 1.044 229 Y CB 2.106 40.015 38.460 -0.919 0.000 1.245 229 Y HN 0.138 nan 8.280 nan 0.000 0.461 230 D N 2.264 122.237 120.400 -0.711 0.000 2.686 230 D HA 0.241 4.982 4.640 0.169 0.000 0.249 230 D C -1.003 174.845 176.300 -0.754 0.000 1.260 230 D CA -0.325 53.287 54.000 -0.647 0.000 0.910 230 D CB 0.853 41.422 40.800 -0.385 0.000 1.323 230 D HN 0.385 nan 8.370 nan 0.000 0.561 231 F N 1.598 121.284 119.950 -0.440 0.000 2.641 231 F HA 0.359 5.007 4.527 0.201 0.000 0.302 231 F C 1.909 177.515 175.800 -0.322 0.000 1.098 231 F CA 0.180 57.976 58.000 -0.340 0.000 1.318 231 F CB 0.913 39.726 39.000 -0.312 0.000 1.035 231 F HN 0.643 nan 8.300 nan 0.000 0.551 232 G N 0.287 108.929 108.800 -0.263 0.000 2.481 232 G HA2 -0.278 3.783 3.960 0.169 0.000 0.200 232 G HA3 -0.278 3.783 3.960 0.169 0.000 0.200 232 G C 0.672 175.535 174.900 -0.061 0.000 1.012 232 G CA 0.104 45.145 45.100 -0.098 0.000 0.676 232 G HN 0.295 nan 8.290 nan 0.000 0.488 233 F N 1.143 121.023 119.950 -0.116 0.000 2.647 233 F HA 0.640 5.257 4.527 0.152 0.000 0.300 233 F C 0.922 176.668 175.800 -0.090 0.000 1.106 233 F CA -0.642 57.282 58.000 -0.126 0.000 1.313 233 F CB 0.369 39.239 39.000 -0.218 0.000 1.007 233 F HN 1.162 nan 8.300 nan 0.000 0.536 234 G N 0.747 109.397 108.800 -0.252 0.000 2.357 234 G HA2 0.003 4.064 3.960 0.169 0.000 0.643 234 G HA3 0.003 4.064 3.960 0.169 0.000 0.643 234 G C -1.735 173.023 174.900 -0.237 0.000 1.358 234 G CA -1.310 43.693 45.100 -0.162 0.000 0.986 234 G HN 0.379 nan 8.290 nan 0.000 0.620 235 K N -0.521 119.796 120.400 -0.139 0.000 2.350 235 K HA 0.594 5.015 4.320 0.169 0.000 0.279 235 K C -0.400 176.169 176.600 -0.053 0.000 1.027 235 K CA -0.447 55.764 56.287 -0.128 0.000 0.969 235 K CB 1.311 33.761 32.500 -0.084 0.000 0.954 235 K HN 1.068 nan 8.250 nan 0.000 0.474 236 V N 4.243 124.140 119.914 -0.029 0.000 2.841 236 V HA 0.454 4.675 4.120 0.169 0.000 0.310 236 V C -0.466 175.760 176.094 0.220 0.000 1.090 236 V CA -0.590 61.782 62.300 0.119 0.000 0.930 236 V CB 1.848 33.790 31.823 0.198 0.000 1.014 236 V HN 0.986 nan 8.190 nan 0.000 0.425 237 R N 2.632 123.307 120.500 0.291 0.000 2.513 237 R HA 0.405 4.847 4.340 0.169 0.000 0.245 237 R C -0.027 176.486 176.300 0.355 0.000 0.908 237 R CA 0.364 56.679 56.100 0.360 0.000 1.023 237 R CB 0.553 30.967 30.300 0.189 0.000 1.338 237 R HN 0.663 nan 8.270 nan 0.000 0.575 238 Q N -0.243 119.707 119.800 0.250 0.000 2.307 238 Q HA 0.428 4.870 4.340 0.169 0.000 0.262 238 Q C 0.228 176.271 176.000 0.072 0.000 0.961 238 Q CA 0.203 56.053 55.803 0.080 0.000 0.882 238 Q CB 1.889 30.674 28.738 0.079 0.000 1.264 238 Q HN 0.180 nan 8.270 nan 0.000 0.446 239 A N 3.880 126.564 122.820 -0.228 0.000 1.978 239 A HA -0.250 4.172 4.320 0.169 0.000 0.220 239 A C 1.812 179.447 177.584 0.085 0.000 1.170 239 A CA 1.916 53.864 52.037 -0.148 0.000 0.636 239 A CB -0.282 18.502 19.000 -0.360 0.000 0.810 239 A HN 0.788 nan 8.150 nan 0.000 0.448 240 K N -0.625 119.807 120.400 0.055 0.000 2.209 240 K HA -0.170 4.251 4.320 0.169 0.000 0.204 240 K C 0.519 177.213 176.600 0.155 0.000 1.048 240 K CA 1.553 57.896 56.287 0.093 0.000 0.940 240 K CB -0.394 32.143 32.500 0.061 0.000 0.729 240 K HN 0.241 nan 8.250 nan 0.000 0.451 241 D N 1.182 121.697 120.400 0.192 0.000 2.350 241 D HA -0.037 4.704 4.640 0.169 0.000 0.216 241 D C 1.631 178.128 176.300 0.329 0.000 0.968 241 D CA 0.701 54.842 54.000 0.236 0.000 0.894 241 D CB 0.089 41.028 40.800 0.232 0.000 0.909 241 D HN 0.300 nan 8.370 nan 0.000 0.520 242 L N -0.091 121.357 121.223 0.375 0.000 2.509 242 L HA 0.048 4.489 4.340 0.169 0.000 0.222 242 L C 0.335 177.445 176.870 0.400 0.000 1.123 242 L CA 0.101 55.252 54.840 0.519 0.000 0.856 242 L CB -0.200 42.188 42.059 0.549 0.000 0.985 242 L HN -0.103 nan 8.230 nan 0.000 0.456 243 Q N 0.439 120.396 119.800 0.262 0.000 2.439 243 Q HA -0.203 4.238 4.340 0.169 0.000 0.325 243 Q C -0.247 175.826 176.000 0.121 0.000 1.372 243 Q CA 0.369 56.276 55.803 0.173 0.000 0.909 243 Q CB -1.073 27.775 28.738 0.184 0.000 1.167 243 Q HN 0.341 nan 8.270 nan 0.000 0.418 244 M N -0.653 119.026 119.600 0.131 0.000 2.242 244 M HA 0.180 4.761 4.480 0.169 0.000 0.344 244 M C 1.543 177.847 176.300 0.007 0.000 1.140 244 M CA 0.826 56.173 55.300 0.078 0.000 1.160 244 M CB 0.733 33.403 32.600 0.116 0.000 1.491 244 M HN 0.370 nan 8.290 nan 0.000 0.459 245 G N 1.794 110.554 108.800 -0.065 0.000 2.748 245 G HA2 0.364 4.426 3.960 0.169 0.000 0.204 245 G HA3 0.364 4.426 3.960 0.169 0.000 0.204 245 G C -0.377 174.469 174.900 -0.091 0.000 1.095 245 G CA 0.195 45.245 45.100 -0.083 0.000 0.775 245 G HN 0.470 nan 8.290 nan 0.000 0.531 246 L N 0.772 121.941 121.223 -0.090 0.000 2.641 246 L HA 0.527 4.969 4.340 0.169 0.000 0.261 246 L C -1.396 175.555 176.870 0.135 0.000 0.926 246 L CA -0.586 54.239 54.840 -0.026 0.000 0.917 246 L CB 1.714 43.735 42.059 -0.064 0.000 1.361 246 L HN -0.051 nan 8.230 nan 0.000 0.417 247 L N 3.244 124.510 121.223 0.071 0.000 2.360 247 L HA 0.539 4.980 4.340 0.169 0.000 0.271 247 L C 0.239 177.061 176.870 -0.079 0.000 1.057 247 L CA -0.894 53.959 54.840 0.021 0.000 0.803 247 L CB 1.445 43.472 42.059 -0.053 0.000 1.207 247 L HN 0.616 nan 8.230 nan 0.000 0.445 248 K N 1.286 121.377 120.400 -0.516 0.000 2.382 248 K HA 0.040 4.461 4.320 0.169 0.000 0.275 248 K C -0.807 175.629 176.600 -0.274 0.000 1.009 248 K CA -0.270 55.608 56.287 -0.683 0.000 0.970 248 K CB 0.499 32.185 32.500 -1.358 0.000 0.934 248 K HN 0.450 nan 8.250 nan 0.000 0.479 249 Y N 5.102 125.246 120.300 -0.259 0.000 2.496 249 Y HA 0.099 4.750 4.550 0.168 0.000 0.334 249 Y C 0.053 175.818 175.900 -0.224 0.000 1.080 249 Y CA 0.223 58.212 58.100 -0.186 0.000 1.355 249 Y CB 0.369 38.742 38.460 -0.144 0.000 1.193 249 Y HN 0.576 nan 8.280 nan 0.000 0.523 250 L N 6.237 126.912 121.223 -0.912 0.000 3.135 250 L HA 0.450 4.891 4.340 0.169 0.000 0.279 250 L C 0.686 176.862 176.870 -1.157 0.000 1.200 250 L CA 0.277 54.513 54.840 -1.008 0.000 1.016 250 L CB 0.102 41.466 42.059 -1.159 0.000 1.391 250 L HN 1.001 nan 8.230 nan 0.000 0.588 251 G N 0.870 108.801 108.800 -1.449 0.000 2.409 251 G HA2 -0.101 3.960 3.960 0.169 0.000 0.421 251 G HA3 -0.101 3.960 3.960 0.169 0.000 0.421 251 G C -0.972 173.836 174.900 -0.152 0.000 1.259 251 G CA -0.972 43.721 45.100 -0.677 0.000 1.011 251 G HN 0.062 nan 8.290 nan 0.000 0.497 252 R N 0.478 121.058 120.500 0.133 0.000 2.428 252 R HA 0.511 4.952 4.340 0.169 0.000 0.294 252 R C -2.431 174.036 176.300 0.278 0.000 1.000 252 R CA -1.453 54.801 56.100 0.257 0.000 0.960 252 R CB 1.158 31.565 30.300 0.178 0.000 1.076 252 R HN 0.314 nan 8.270 nan 0.000 0.475 253 P HA -0.045 nan 4.420 nan 0.000 0.266 253 P C -0.826 176.437 177.300 -0.063 0.000 1.195 253 P CA 0.243 63.327 63.100 -0.027 0.000 0.768 253 P CB 0.520 32.228 31.700 0.014 0.000 0.838 254 K N 2.024 122.322 120.400 -0.171 0.000 2.118 254 K HA 0.595 5.016 4.320 0.169 0.000 0.267 254 K C 0.316 176.865 176.600 -0.086 0.000 0.991 254 K CA -0.225 55.999 56.287 -0.105 0.000 0.916 254 K CB 0.994 33.418 32.500 -0.127 0.000 1.041 254 K HN 0.627 nan 8.250 nan 0.000 0.455 255 S N 0.000 115.670 115.700 -0.050 0.000 2.498 255 S HA 0.000 4.571 4.470 0.169 0.000 0.327 255 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 255 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 255 S HN 0.000 nan 8.310 nan 0.000 0.517