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 3bfg_1_B DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.105 176.094 0.018 0.000 1.182 26 V CA 0.000 62.308 62.300 0.014 0.000 1.235 26 V CB 0.000 31.831 31.823 0.013 0.000 1.184 27 Q N 2.622 122.434 119.800 0.019 0.000 2.352 27 Q HA 0.100 4.440 4.340 -0.001 0.000 0.212 27 Q C 1.983 177.999 176.000 0.026 0.000 0.888 27 Q CA 0.994 56.813 55.803 0.027 0.000 0.934 27 Q CB 0.439 29.193 28.738 0.027 0.000 1.093 27 Q HN 0.977 nan 8.270 nan 0.000 0.523 28 Q N -0.910 118.901 119.800 0.018 0.000 2.443 28 Q HA -0.113 4.226 4.340 -0.001 0.000 0.213 28 Q C 1.423 177.429 176.000 0.009 0.000 0.982 28 Q CA 1.223 57.034 55.803 0.013 0.000 0.894 28 Q CB -0.156 28.587 28.738 0.008 0.000 0.947 28 Q HN 0.205 nan 8.270 nan 0.000 0.480 29 V N 1.319 121.240 119.914 0.012 0.000 2.358 29 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 29 V C 2.454 178.552 176.094 0.008 0.000 1.047 29 V CA 1.807 64.110 62.300 0.005 0.000 1.035 29 V CB -0.361 31.470 31.823 0.014 0.000 0.658 29 V HN 0.388 nan 8.190 nan 0.000 0.452 30 Q N -0.096 119.729 119.800 0.041 0.000 2.083 30 Q HA -0.192 4.148 4.340 -0.001 0.000 0.198 30 Q C 2.266 178.309 176.000 0.071 0.000 0.969 30 Q CA 1.514 57.371 55.803 0.090 0.000 0.838 30 Q CB -0.374 28.431 28.738 0.113 0.000 0.900 30 Q HN 0.549 nan 8.270 nan 0.000 0.436 31 K N 1.461 121.888 120.400 0.044 0.000 2.057 31 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 31 K C 1.831 178.432 176.600 0.002 0.000 1.049 31 K CA 1.424 57.731 56.287 0.034 0.000 0.931 31 K CB 0.001 32.516 32.500 0.025 0.000 0.714 31 K HN 0.013 nan 8.250 nan 0.000 0.440 32 K N 0.068 120.456 120.400 -0.021 0.000 2.097 32 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 32 K C 2.076 178.615 176.600 -0.102 0.000 1.050 32 K CA 1.476 57.733 56.287 -0.049 0.000 0.938 32 K CB -0.161 32.311 32.500 -0.046 0.000 0.718 32 K HN 0.140 nan 8.250 nan 0.000 0.442 33 L N 0.318 121.445 121.223 -0.159 0.000 2.056 33 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 33 L C 2.589 179.210 176.870 -0.415 0.000 1.078 33 L CA 1.029 55.651 54.840 -0.363 0.000 0.749 33 L CB -0.573 41.154 42.059 -0.554 0.000 0.901 33 L HN 0.193 nan 8.230 nan 0.000 0.433 34 A N 0.133 122.839 122.820 -0.189 0.000 1.902 34 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 34 A C 2.530 180.121 177.584 0.012 0.000 1.181 34 A CA 1.751 53.810 52.037 0.035 0.000 0.623 34 A CB -0.655 18.451 19.000 0.177 0.000 0.818 34 A HN 0.404 nan 8.150 nan 0.000 0.443 35 A N -0.406 122.404 122.820 -0.017 0.000 1.902 35 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 35 A C 2.138 179.707 177.584 -0.026 0.000 1.181 35 A CA 1.741 53.772 52.037 -0.009 0.000 0.623 35 A CB -0.662 18.329 19.000 -0.015 0.000 0.818 35 A HN 0.760 nan 8.150 nan 0.000 0.443 36 L N 0.257 121.436 121.223 -0.073 0.000 1.989 36 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 36 L C 2.280 179.118 176.870 -0.054 0.000 1.071 36 L CA 2.857 57.644 54.840 -0.089 0.000 0.749 36 L CB -0.830 41.142 42.059 -0.145 0.000 0.890 36 L HN 0.617 nan 8.230 nan 0.000 0.431 37 E N -0.361 119.817 120.200 -0.037 0.000 2.070 37 E HA -0.341 4.009 4.350 -0.001 0.000 0.197 37 E C 2.305 178.989 176.600 0.140 0.000 1.004 37 E CA 1.827 58.289 56.400 0.104 0.000 0.805 37 E CB -0.218 29.590 29.700 0.179 0.000 0.744 37 E HN 0.569 nan 8.360 nan 0.000 0.451 38 K N 0.203 120.661 120.400 0.097 0.000 2.032 38 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 38 K C 2.252 178.897 176.600 0.075 0.000 1.048 38 K CA 1.911 58.252 56.287 0.090 0.000 0.927 38 K CB -0.041 32.499 32.500 0.068 0.000 0.712 38 K HN 0.172 nan 8.250 nan 0.000 0.441 39 Q N 0.024 119.851 119.800 0.046 0.000 2.226 39 Q HA -0.122 4.217 4.340 -0.001 0.000 0.204 39 Q C 2.086 178.114 176.000 0.048 0.000 0.975 39 Q CA 1.742 57.564 55.803 0.031 0.000 0.866 39 Q CB 0.042 28.780 28.738 -0.000 0.000 0.915 39 Q HN 0.482 nan 8.270 nan 0.000 0.440 40 S N -1.382 114.360 115.700 0.070 0.000 2.461 40 S HA 0.071 4.541 4.470 -0.001 0.000 0.228 40 S C 1.642 176.398 174.600 0.260 0.000 1.005 40 S CA 0.596 58.871 58.200 0.125 0.000 0.942 40 S CB 0.178 63.406 63.200 0.046 0.000 0.776 40 S HN 0.519 nan 8.310 nan 0.000 0.514 41 G N 0.306 109.234 108.800 0.214 0.000 2.184 41 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.264 41 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.264 41 G C 0.436 175.451 174.900 0.192 0.000 0.975 41 G CA 0.247 45.453 45.100 0.177 0.000 0.642 41 G HN 1.140 nan 8.290 nan 0.000 0.536 42 G N -1.083 107.908 108.800 0.319 0.000 3.119 42 G HA2 0.689 4.648 3.960 -0.001 0.000 0.206 42 G HA3 0.689 4.648 3.960 -0.001 0.000 0.206 42 G C -0.392 174.589 174.900 0.136 0.000 1.313 42 G CA -0.280 44.858 45.100 0.062 0.000 1.010 42 G HN 0.565 nan 8.290 nan 0.000 0.578 43 R N -0.438 120.034 120.500 -0.046 0.000 2.360 43 R HA 0.546 4.886 4.340 -0.001 0.000 0.318 43 R C -1.541 175.047 176.300 0.480 0.000 0.950 43 R CA -0.607 55.619 56.100 0.211 0.000 0.837 43 R CB 1.181 31.536 30.300 0.092 0.000 1.165 43 R HN 0.334 nan 8.270 nan 0.000 0.458 44 L N 3.530 125.121 121.223 0.612 0.000 2.295 44 L HA 0.685 5.025 4.340 -0.001 0.000 0.285 44 L C -0.536 176.644 176.870 0.517 0.000 1.035 44 L CA 0.032 55.219 54.840 0.578 0.000 0.806 44 L CB 1.931 44.201 42.059 0.352 0.000 1.214 44 L HN 0.733 nan 8.230 nan 0.000 0.426 45 G N 4.559 113.424 108.800 0.107 0.000 2.626 45 G HA2 0.627 4.587 3.960 -0.001 0.000 0.304 45 G HA3 0.627 4.587 3.960 -0.001 0.000 0.304 45 G C -1.822 173.014 174.900 -0.106 0.000 1.385 45 G CA -0.376 44.667 45.100 -0.095 0.000 0.957 45 G HN 0.524 nan 8.290 nan 0.000 0.504 46 V N 0.877 120.815 119.914 0.040 0.000 2.760 46 V HA 0.845 4.965 4.120 -0.001 0.000 0.309 46 V C -0.148 175.934 176.094 -0.021 0.000 1.077 46 V CA -0.792 61.491 62.300 -0.029 0.000 0.910 46 V CB 1.825 33.651 31.823 0.005 0.000 1.008 46 V HN 1.222 nan 8.190 nan 0.000 0.424 47 A N 4.648 127.416 122.820 -0.087 0.000 2.446 47 A HA 0.840 5.159 4.320 -0.001 0.000 0.282 47 A C -1.505 176.033 177.584 -0.077 0.000 1.102 47 A CA -0.391 51.606 52.037 -0.066 0.000 0.737 47 A CB 1.279 20.228 19.000 -0.085 0.000 1.212 47 A HN 0.917 nan 8.150 nan 0.000 0.434 48 L N 3.615 124.808 121.223 -0.050 0.000 2.333 48 L HA 0.771 5.110 4.340 -0.001 0.000 0.280 48 L C -1.184 175.653 176.870 -0.054 0.000 1.004 48 L CA -0.325 54.481 54.840 -0.057 0.000 0.820 48 L CB 1.092 43.127 42.059 -0.039 0.000 1.247 48 L HN 0.588 nan 8.230 nan 0.000 0.416 49 I N 4.867 125.393 120.570 -0.072 0.000 2.382 49 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 49 I C -0.502 175.563 176.117 -0.088 0.000 1.002 49 I CA -0.597 60.661 61.300 -0.070 0.000 1.135 49 I CB 1.551 39.507 38.000 -0.073 0.000 1.288 49 I HN 0.589 nan 8.210 nan 0.000 0.448 50 N N 4.449 123.105 118.700 -0.074 0.000 2.462 50 N HA 0.081 4.820 4.740 -0.001 0.000 0.242 50 N C 1.046 176.507 175.510 -0.082 0.000 1.010 50 N CA -0.219 52.780 53.050 -0.085 0.000 0.939 50 N CB 1.238 39.687 38.487 -0.063 0.000 1.127 50 N HN 0.694 nan 8.380 nan 0.000 0.509 51 T N 0.531 115.023 114.554 -0.103 0.000 3.098 51 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 51 T C 1.601 176.262 174.700 -0.064 0.000 1.145 51 T CA 0.782 62.832 62.100 -0.084 0.000 1.092 51 T CB -0.041 68.768 68.868 -0.098 0.000 0.908 51 T HN 0.376 nan 8.240 nan 0.000 0.526 52 A N 2.795 125.575 122.820 -0.067 0.000 1.898 52 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 52 A C 1.931 179.493 177.584 -0.037 0.000 1.181 52 A CA 1.532 53.539 52.037 -0.051 0.000 0.620 52 A CB -0.279 18.689 19.000 -0.054 0.000 0.819 52 A HN 0.741 nan 8.150 nan 0.000 0.442 53 D N -4.105 116.273 120.400 -0.037 0.000 2.562 53 D HA 0.062 4.702 4.640 -0.001 0.000 0.246 53 D C 0.014 176.298 176.300 -0.027 0.000 1.347 53 D CA 0.019 54.002 54.000 -0.027 0.000 0.800 53 D CB -0.859 39.928 40.800 -0.022 0.000 1.111 53 D HN 0.151 nan 8.370 nan 0.000 0.508 54 N N 0.388 119.067 118.700 -0.035 0.000 2.713 54 N HA -0.174 4.565 4.740 -0.001 0.000 0.251 54 N C -0.253 175.240 175.510 -0.029 0.000 1.117 54 N CA 1.229 54.259 53.050 -0.034 0.000 0.770 54 N CB -1.779 36.691 38.487 -0.028 0.000 1.137 54 N HN 0.640 nan 8.380 nan 0.000 0.566 55 S N -0.285 115.399 115.700 -0.028 0.000 2.600 55 S HA 0.462 4.932 4.470 -0.001 0.000 0.265 55 S C 0.241 174.827 174.600 -0.023 0.000 1.325 55 S CA -0.304 57.884 58.200 -0.021 0.000 1.002 55 S CB 1.813 65.003 63.200 -0.017 0.000 0.921 55 S HN 0.239 nan 8.310 nan 0.000 0.554 56 Q N 0.048 119.838 119.800 -0.015 0.000 2.421 56 Q HA 0.740 5.079 4.340 -0.001 0.000 0.280 56 Q C -1.215 174.783 176.000 -0.003 0.000 1.085 56 Q CA -1.039 54.755 55.803 -0.015 0.000 0.807 56 Q CB 2.193 30.924 28.738 -0.013 0.000 1.405 56 Q HN 0.533 nan 8.270 nan 0.000 0.419 60 Y N 2.645 122.957 120.300 0.021 0.000 2.301 60 Y HA 0.416 4.965 4.550 -0.001 0.000 0.325 60 Y C 0.313 176.265 175.900 0.086 0.000 1.103 60 Y CA -0.573 57.555 58.100 0.046 0.000 1.182 60 Y CB 1.190 39.674 38.460 0.040 0.000 1.139 60 Y HN 0.623 nan 8.280 nan 0.000 0.443 61 R N 2.737 123.130 120.500 -0.177 0.000 3.627 61 R HA -0.275 4.065 4.340 -0.001 0.000 0.281 61 R C 0.983 177.379 176.300 0.161 0.000 1.140 61 R CA 0.749 56.850 56.100 0.003 0.000 0.761 61 R CB -1.527 28.859 30.300 0.143 0.000 1.181 61 R HN 0.679 nan 8.270 nan 0.000 0.472 62 A N 0.218 123.092 122.820 0.090 0.000 2.121 62 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 62 A C 1.418 179.064 177.584 0.104 0.000 1.154 62 A CA 1.389 53.479 52.037 0.089 0.000 0.679 62 A CB 0.051 19.077 19.000 0.044 0.000 0.795 62 A HN 0.319 nan 8.150 nan 0.000 0.458 63 D N -0.259 120.195 120.400 0.091 0.000 2.369 63 D HA 0.086 4.725 4.640 -0.001 0.000 0.211 63 D C 0.100 176.458 176.300 0.097 0.000 1.077 63 D CA 0.065 54.112 54.000 0.079 0.000 0.842 63 D CB 0.253 41.076 40.800 0.038 0.000 0.947 63 D HN 0.586 nan 8.370 nan 0.000 0.509 64 E N 0.957 121.247 120.200 0.150 0.000 2.349 64 E HA 0.289 4.639 4.350 -0.001 0.000 0.265 64 E C 0.228 176.921 176.600 0.156 0.000 1.064 64 E CA -0.316 56.136 56.400 0.087 0.000 0.886 64 E CB 1.551 31.264 29.700 0.020 0.000 1.036 64 E HN -0.122 nan 8.360 nan 0.000 0.413 65 R N 1.395 121.871 120.500 -0.040 0.000 2.404 65 R HA 0.431 4.770 4.340 -0.001 0.000 0.291 65 R C -0.884 175.303 176.300 -0.188 0.000 1.025 65 R CA -0.222 55.885 56.100 0.012 0.000 0.991 65 R CB 0.608 30.877 30.300 -0.051 0.000 1.053 65 R HN 0.310 nan 8.270 nan 0.000 0.479 66 F N -0.017 119.918 119.950 -0.026 0.000 2.599 66 F HA 0.436 4.963 4.527 -0.001 0.000 0.311 66 F C 0.089 175.745 175.800 -0.241 0.000 1.076 66 F CA -1.089 56.837 58.000 -0.124 0.000 0.937 66 F CB 1.590 40.517 39.000 -0.121 0.000 1.282 66 F HN 0.499 nan 8.300 nan 0.000 0.460 67 A N 2.798 125.574 122.820 -0.074 0.000 2.477 67 A HA 0.355 4.674 4.320 -0.001 0.000 0.246 67 A C 0.790 178.213 177.584 -0.268 0.000 1.078 67 A CA -0.192 51.761 52.037 -0.140 0.000 0.770 67 A CB 0.242 19.185 19.000 -0.095 0.000 1.011 67 A HN 0.960 nan 8.150 nan 0.000 0.494 68 M N 1.182 120.635 119.600 -0.246 0.000 2.349 68 M HA -0.005 4.475 4.480 -0.001 0.000 0.266 68 M C 1.046 177.248 176.300 -0.163 0.000 1.076 68 M CA 0.658 55.802 55.300 -0.260 0.000 1.126 68 M CB -0.844 31.685 32.600 -0.118 0.000 1.392 68 M HN 0.892 nan 8.290 nan 0.000 0.440 69 c N -0.891 117.641 118.600 -0.113 0.000 0.168 69 c HA -0.264 4.306 4.570 -0.001 0.000 0.017 69 c C 2.136 176.205 174.090 -0.036 0.000 0.171 69 c CA 0.600 56.886 56.329 -0.073 0.000 0.499 69 c CB -1.847 40.598 42.510 -0.109 0.000 3.212 69 c HN 0.580 nan 8.230 nan 0.000 1.118 70 S N 1.022 116.698 115.700 -0.039 0.000 2.547 70 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 70 S C 1.588 176.212 174.600 0.040 0.000 0.980 70 S CA 1.671 59.872 58.200 0.001 0.000 0.941 70 S CB -0.526 62.664 63.200 -0.017 0.000 0.763 70 S HN 1.018 nan 8.310 nan 0.000 0.532 71 T N 0.982 115.567 114.554 0.053 0.000 2.962 71 T HA -0.100 4.249 4.350 -0.001 0.000 0.270 71 T C 1.850 176.654 174.700 0.172 0.000 1.088 71 T CA 1.276 63.450 62.100 0.123 0.000 1.127 71 T CB -0.659 68.335 68.868 0.210 0.000 0.883 71 T HN 0.500 nan 8.240 nan 0.000 0.493 72 S N 1.366 117.165 115.700 0.165 0.000 2.507 72 S HA 0.016 4.486 4.470 -0.001 0.000 0.235 72 S C 1.793 176.530 174.600 0.229 0.000 0.988 72 S CA 0.326 58.689 58.200 0.272 0.000 0.944 72 S CB -0.499 62.810 63.200 0.181 0.000 0.762 72 S HN 0.609 nan 8.310 nan 0.000 0.526 73 K N 0.764 121.247 120.400 0.139 0.000 2.283 73 K HA 0.066 4.385 4.320 -0.001 0.000 0.202 73 K C 1.782 178.435 176.600 0.089 0.000 1.048 73 K CA 0.922 57.265 56.287 0.094 0.000 0.948 73 K CB -0.303 32.230 32.500 0.055 0.000 0.742 73 K HN 0.281 nan 8.250 nan 0.000 0.458 74 V N 1.124 121.110 119.914 0.119 0.000 2.307 74 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 74 V C 2.229 178.394 176.094 0.118 0.000 1.045 74 V CA 1.543 63.913 62.300 0.118 0.000 1.024 74 V CB -0.279 31.621 31.823 0.129 0.000 0.651 74 V HN 0.308 nan 8.190 nan 0.000 0.449 75 M N 0.211 119.890 119.600 0.132 0.000 2.159 75 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 75 M C 2.035 178.371 176.300 0.059 0.000 1.063 75 M CA 2.068 57.418 55.300 0.084 0.000 1.110 75 M CB -0.808 31.704 32.600 -0.147 0.000 1.374 75 M HN 0.373 nan 8.290 nan 0.000 0.411 76 T N 0.195 114.796 114.554 0.077 0.000 2.737 76 T HA -0.023 4.327 4.350 -0.001 0.000 0.265 76 T C 1.789 176.466 174.700 -0.038 0.000 1.038 76 T CA 1.562 63.680 62.100 0.031 0.000 1.144 76 T CB -0.634 68.274 68.868 0.067 0.000 0.866 76 T HN 0.532 nan 8.240 nan 0.000 0.434 77 A N 1.238 124.050 122.820 -0.013 0.000 1.969 77 A HA 0.287 4.606 4.320 -0.001 0.000 0.218 77 A C 2.575 180.156 177.584 -0.004 0.000 1.169 77 A CA 1.558 53.584 52.037 -0.018 0.000 0.635 77 A CB -0.890 18.096 19.000 -0.024 0.000 0.810 77 A HN 0.489 nan 8.150 nan 0.000 0.445 78 A N -0.076 122.725 122.820 -0.031 0.000 1.969 78 A HA 0.215 4.535 4.320 -0.001 0.000 0.218 78 A C 2.440 179.691 177.584 -0.554 0.000 1.169 78 A CA 1.765 53.748 52.037 -0.090 0.000 0.635 78 A CB -0.839 18.229 19.000 0.113 0.000 0.810 78 A HN 0.963 nan 8.150 nan 0.000 0.445 79 A N -0.436 121.891 122.820 -0.821 0.000 1.902 79 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 79 A C 2.202 179.511 177.584 -0.459 0.000 1.181 79 A CA 1.810 53.177 52.037 -1.116 0.000 0.623 79 A CB -0.840 17.803 19.000 -0.595 0.000 0.818 79 A HN 0.382 nan 8.150 nan 0.000 0.443 80 V N 0.027 119.816 119.914 -0.210 0.000 2.358 80 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 80 V C 2.534 178.616 176.094 -0.021 0.000 1.047 80 V CA 1.783 64.056 62.300 -0.044 0.000 1.035 80 V CB -0.791 31.029 31.823 -0.005 0.000 0.658 80 V HN 0.558 nan 8.190 nan 0.000 0.452 81 L N 0.095 121.307 121.223 -0.018 0.000 2.079 81 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 81 L C 2.638 179.512 176.870 0.005 0.000 1.081 81 L CA 1.771 56.629 54.840 0.030 0.000 0.752 81 L CB -0.584 41.513 42.059 0.063 0.000 0.896 81 L HN 0.320 nan 8.230 nan 0.000 0.433 82 K N 0.539 120.901 120.400 -0.063 0.000 2.063 82 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 82 K C 2.027 178.662 176.600 0.059 0.000 1.048 82 K CA 1.660 57.955 56.287 0.013 0.000 0.928 82 K CB -0.245 32.252 32.500 -0.006 0.000 0.713 82 K HN 0.326 nan 8.250 nan 0.000 0.442 83 Q N -0.028 119.804 119.800 0.054 0.000 2.124 83 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 83 Q C 1.942 178.062 176.000 0.199 0.000 0.977 83 Q CA 1.718 57.620 55.803 0.165 0.000 0.850 83 Q CB -0.219 28.605 28.738 0.143 0.000 0.901 83 Q HN 0.570 nan 8.270 nan 0.000 0.429 84 S N 0.290 116.058 115.700 0.115 0.000 2.500 84 S HA -0.135 4.334 4.470 -0.001 0.000 0.239 84 S C 1.441 176.079 174.600 0.064 0.000 0.989 84 S CA 0.842 59.099 58.200 0.093 0.000 0.951 84 S CB -0.047 63.188 63.200 0.058 0.000 0.759 84 S HN 0.330 nan 8.310 nan 0.000 0.523 85 E N 0.584 120.818 120.200 0.057 0.000 2.152 85 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 85 E C 1.643 178.239 176.600 -0.006 0.000 0.983 85 E CA 1.460 57.877 56.400 0.027 0.000 0.818 85 E CB -0.021 29.701 29.700 0.037 0.000 0.758 85 E HN 0.625 nan 8.360 nan 0.000 0.467 86 T N -0.908 113.629 114.554 -0.028 0.000 3.045 86 T HA 0.029 4.378 4.350 -0.001 0.000 0.239 86 T C -0.017 174.511 174.700 -0.286 0.000 1.008 86 T CA 0.301 62.287 62.100 -0.189 0.000 1.143 86 T CB 0.020 68.695 68.868 -0.321 0.000 0.894 86 T HN 0.103 nan 8.240 nan 0.000 0.451 87 H N 2.489 121.574 119.070 0.026 0.000 2.872 87 H HA 0.302 4.857 4.556 -0.001 0.000 0.273 87 H C -0.456 174.885 175.328 0.023 0.000 1.205 87 H CA -0.735 55.329 56.048 0.027 0.000 1.342 87 H CB -0.125 29.660 29.762 0.039 0.000 1.469 87 H HN 0.175 nan 8.280 nan 0.000 0.487 88 D N 2.559 123.004 120.400 0.075 0.000 2.488 88 D HA 0.061 4.701 4.640 -0.001 0.000 0.238 88 D C 1.421 177.757 176.300 0.060 0.000 1.138 88 D CA 1.328 55.358 54.000 0.051 0.000 0.873 88 D CB 0.950 41.765 40.800 0.025 0.000 1.183 88 D HN 0.967 nan 8.370 nan 0.000 0.458 89 G N 2.429 111.255 108.800 0.044 0.000 2.166 89 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 89 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 89 G C 0.979 175.900 174.900 0.035 0.000 0.986 89 G CA 0.414 45.535 45.100 0.034 0.000 0.683 89 G HN 0.633 nan 8.290 nan 0.000 0.527 90 I N -0.093 120.509 120.570 0.053 0.000 2.493 90 I HA -0.010 4.159 4.170 -0.001 0.000 0.254 90 I C 2.486 178.592 176.117 -0.019 0.000 1.160 90 I CA 1.076 62.395 61.300 0.031 0.000 1.445 90 I CB -0.037 38.005 38.000 0.070 0.000 1.086 90 I HN 0.353 nan 8.210 nan 0.000 0.433 91 L N 0.183 121.409 121.223 0.006 0.000 2.450 91 L HA -0.184 4.156 4.340 -0.001 0.000 0.224 91 L C 1.776 178.642 176.870 -0.006 0.000 1.149 91 L CA 0.683 55.527 54.840 0.006 0.000 0.816 91 L CB -0.355 41.736 42.059 0.054 0.000 0.932 91 L HN 0.308 nan 8.230 nan 0.000 0.449 92 Q N -0.943 118.853 119.800 -0.006 0.000 2.319 92 Q HA 0.083 4.423 4.340 -0.001 0.000 0.202 92 Q C 0.468 176.454 176.000 -0.023 0.000 0.896 92 Q CA 0.099 55.898 55.803 -0.007 0.000 0.942 92 Q CB 0.227 28.969 28.738 0.007 0.000 1.083 92 Q HN 0.333 nan 8.270 nan 0.000 0.510 93 Q N 0.988 120.762 119.800 -0.044 0.000 2.361 93 Q HA 0.055 4.394 4.340 -0.001 0.000 0.276 93 Q C -0.649 175.313 176.000 -0.064 0.000 1.022 93 Q CA 0.521 56.294 55.803 -0.049 0.000 0.898 93 Q CB 0.597 29.294 28.738 -0.068 0.000 1.246 93 Q HN 0.045 nan 8.270 nan 0.000 0.410 94 K N 2.969 123.345 120.400 -0.040 0.000 2.123 94 K HA 0.548 4.868 4.320 -0.001 0.000 0.248 94 K C -0.577 176.000 176.600 -0.037 0.000 0.969 94 K CA -0.388 55.876 56.287 -0.040 0.000 0.882 94 K CB 1.378 33.868 32.500 -0.017 0.000 1.080 94 K HN 0.549 nan 8.250 nan 0.000 0.441 95 M N 1.472 121.046 119.600 -0.044 0.000 2.324 95 M HA 0.169 4.649 4.480 -0.001 0.000 0.288 95 M C -0.655 175.630 176.300 -0.025 0.000 1.097 95 M CA -0.887 54.394 55.300 -0.032 0.000 0.928 95 M CB 2.443 35.016 32.600 -0.045 0.000 1.648 95 M HN 0.711 nan 8.290 nan 0.000 0.460 96 T N 0.727 115.276 114.554 -0.008 0.000 2.869 96 T HA 0.540 4.889 4.350 -0.001 0.000 0.295 96 T C -0.149 174.550 174.700 -0.000 0.000 0.987 96 T CA -0.667 61.435 62.100 0.002 0.000 1.109 96 T CB 0.725 69.598 68.868 0.008 0.000 0.932 96 T HN 0.412 nan 8.240 nan 0.000 0.518 97 I N 3.066 123.643 120.570 0.011 0.000 2.330 97 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 97 I C 0.501 176.628 176.117 0.017 0.000 1.001 97 I CA -0.646 60.660 61.300 0.011 0.000 1.193 97 I CB 0.947 38.963 38.000 0.026 0.000 1.345 97 I HN 0.729 nan 8.210 nan 0.000 0.461 98 K N 4.414 124.819 120.400 0.009 0.000 2.221 98 K HA 0.347 4.667 4.320 -0.001 0.000 0.243 98 K C 0.866 177.469 176.600 0.005 0.000 0.968 98 K CA -0.855 55.437 56.287 0.008 0.000 0.846 98 K CB 2.507 35.011 32.500 0.006 0.000 1.141 98 K HN 0.337 nan 8.250 nan 0.000 0.434 99 K N 1.205 121.607 120.400 0.004 0.000 2.113 99 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 99 K C 1.573 178.175 176.600 0.004 0.000 1.047 99 K CA 1.885 58.173 56.287 0.002 0.000 0.928 99 K CB -0.110 32.391 32.500 0.001 0.000 0.716 99 K HN 0.689 nan 8.250 nan 0.000 0.446 100 A N 0.858 123.681 122.820 0.005 0.000 2.119 100 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 100 A C 1.320 178.909 177.584 0.008 0.000 1.153 100 A CA 1.477 53.519 52.037 0.007 0.000 0.692 100 A CB -0.159 18.845 19.000 0.007 0.000 0.799 100 A HN 0.371 nan 8.150 nan 0.000 0.458 101 D N -0.111 120.293 120.400 0.006 0.000 2.249 101 D HA 0.065 4.704 4.640 -0.001 0.000 0.205 101 D C 0.703 177.006 176.300 0.005 0.000 0.962 101 D CA 0.176 54.179 54.000 0.005 0.000 0.860 101 D CB -0.158 40.642 40.800 -0.001 0.000 0.955 101 D HN 0.397 nan 8.370 nan 0.000 0.505 102 L N 1.383 122.608 121.223 0.003 0.000 2.529 102 L HA 0.006 4.346 4.340 -0.001 0.000 0.287 102 L C 1.510 178.391 176.870 0.019 0.000 1.241 102 L CA 0.258 55.100 54.840 0.003 0.000 0.857 102 L CB 0.296 42.353 42.059 -0.002 0.000 1.113 102 L HN 0.088 nan 8.230 nan 0.000 0.504 103 T N -2.083 112.489 114.554 0.030 0.000 2.602 103 T HA 0.195 4.545 4.350 -0.001 0.000 0.235 103 T C 0.854 175.606 174.700 0.088 0.000 0.882 103 T CA -0.227 61.908 62.100 0.058 0.000 1.123 103 T CB 0.404 69.315 68.868 0.071 0.000 1.662 103 T HN 0.615 nan 8.240 nan 0.000 0.536 104 N N -0.581 118.200 118.700 0.135 0.000 2.412 104 N HA 0.023 4.762 4.740 -0.001 0.000 0.184 104 N C -0.081 175.632 175.510 0.340 0.000 1.101 104 N CA -0.170 52.992 53.050 0.188 0.000 0.881 104 N CB 0.283 38.871 38.487 0.167 0.000 0.969 104 N HN 0.773 nan 8.380 nan 0.000 0.459 105 W N 1.277 122.601 121.300 0.040 0.000 2.680 105 W HA 0.323 4.983 4.660 -0.001 0.000 0.305 105 W C -1.840 174.698 176.519 0.032 0.000 1.033 105 W CA -0.578 56.793 57.345 0.044 0.000 1.242 105 W CB 0.504 29.996 29.460 0.053 0.000 1.138 105 W HN -0.075 nan 8.180 nan 0.000 0.358 106 N N 6.625 125.056 118.700 -0.447 0.000 2.696 106 N HA 0.149 4.889 4.740 -0.001 0.000 0.308 106 N C -1.697 173.497 175.510 -0.527 0.000 1.915 106 N CA -1.220 51.595 53.050 -0.392 0.000 0.906 106 N CB 1.020 39.401 38.487 -0.177 0.000 1.284 106 N HN 0.096 nan 8.380 nan 0.000 0.488 107 P HA -0.178 nan 4.420 nan 0.000 0.216 107 P C 0.937 177.994 177.300 -0.405 0.000 1.150 107 P CA 1.163 63.864 63.100 -0.665 0.000 0.843 107 P CB 0.562 31.847 31.700 -0.692 0.000 0.787 108 V N -0.021 119.697 119.914 -0.327 0.000 2.627 108 V HA -0.084 4.035 4.120 -0.001 0.000 0.239 108 V C 2.872 178.949 176.094 -0.028 0.000 1.077 108 V CA 2.051 64.236 62.300 -0.191 0.000 1.103 108 V CB -1.610 30.089 31.823 -0.207 0.000 0.802 108 V HN 0.185 nan 8.190 nan 0.000 0.482 109 T N 0.534 115.032 114.554 -0.094 0.000 2.803 109 T HA -0.272 4.078 4.350 -0.001 0.000 0.269 109 T C 1.589 176.312 174.700 0.038 0.000 1.052 109 T CA 1.814 63.895 62.100 -0.032 0.000 1.136 109 T CB -0.542 68.275 68.868 -0.085 0.000 0.864 109 T HN 0.781 nan 8.240 nan 0.000 0.467 110 E N 1.553 121.730 120.200 -0.039 0.000 2.338 110 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 110 E C 1.829 178.413 176.600 -0.026 0.000 1.007 110 E CA 0.730 57.104 56.400 -0.043 0.000 0.849 110 E CB -0.296 29.346 29.700 -0.097 0.000 0.774 110 E HN 0.514 nan 8.360 nan 0.000 0.506 111 K N -0.420 119.983 120.400 0.006 0.000 2.426 111 K HA 0.020 4.340 4.320 -0.001 0.000 0.193 111 K C 0.171 176.644 176.600 -0.212 0.000 1.028 111 K CA 0.383 56.607 56.287 -0.105 0.000 1.047 111 K CB 0.248 32.651 32.500 -0.161 0.000 0.821 111 K HN 0.218 nan 8.250 nan 0.000 0.513 112 Y N 0.051 120.306 120.300 -0.076 0.000 2.557 112 Y HA 0.128 4.678 4.550 -0.001 0.000 0.247 112 Y C 0.213 176.084 175.900 -0.048 0.000 1.164 112 Y CA -0.832 57.233 58.100 -0.058 0.000 1.218 112 Y CB 0.493 38.917 38.460 -0.059 0.000 1.210 112 Y HN -0.315 nan 8.280 nan 0.000 0.529 113 V N 1.261 121.215 119.914 0.066 0.000 2.509 113 V HA 0.214 4.333 4.120 -0.001 0.000 0.297 113 V C 1.275 177.379 176.094 0.017 0.000 1.014 113 V CA 1.506 63.825 62.300 0.031 0.000 1.127 113 V CB -0.032 31.794 31.823 0.005 0.000 0.925 113 V HN 0.739 nan 8.190 nan 0.000 0.480 114 G N 3.561 112.375 108.800 0.022 0.000 2.176 114 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.232 114 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.232 114 G C 0.099 175.012 174.900 0.022 0.000 0.986 114 G CA 0.117 45.224 45.100 0.012 0.000 0.643 114 G HN 0.619 nan 8.290 nan 0.000 0.522 115 N N -0.618 118.112 118.700 0.050 0.000 3.283 115 N HA 0.722 5.462 4.740 -0.001 0.000 0.338 115 N C -0.211 175.352 175.510 0.088 0.000 1.517 115 N CA 0.352 53.445 53.050 0.072 0.000 0.733 115 N CB 1.333 39.876 38.487 0.093 0.000 1.797 115 N HN 0.468 nan 8.380 nan 0.000 0.637 116 T N -1.890 112.725 114.554 0.101 0.000 2.924 116 T HA 0.789 5.138 4.350 -0.001 0.000 0.291 116 T C -0.367 174.350 174.700 0.029 0.000 1.045 116 T CA -0.680 61.449 62.100 0.049 0.000 1.015 116 T CB 1.598 70.480 68.868 0.024 0.000 1.103 116 T HN 0.305 nan 8.240 nan 0.000 0.496 117 M N 2.018 121.568 119.600 -0.083 0.000 2.501 117 M HA 0.435 4.915 4.480 -0.001 0.000 0.293 117 M C 0.068 176.288 176.300 -0.134 0.000 1.192 117 M CA -0.854 54.326 55.300 -0.200 0.000 0.886 117 M CB 2.927 35.290 32.600 -0.394 0.000 1.710 117 M HN 1.006 nan 8.290 nan 0.000 0.457 118 T N -0.962 113.522 114.554 -0.116 0.000 2.849 118 T HA 0.418 4.768 4.350 -0.001 0.000 0.284 118 T C 1.124 175.755 174.700 -0.115 0.000 1.004 118 T CA -0.825 61.223 62.100 -0.086 0.000 1.021 118 T CB 0.776 69.619 68.868 -0.041 0.000 1.013 118 T HN 0.655 nan 8.240 nan 0.000 0.527 119 L N 1.021 122.169 121.223 -0.124 0.000 2.127 119 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 119 L C 3.149 179.963 176.870 -0.094 0.000 1.089 119 L CA 1.594 56.341 54.840 -0.156 0.000 0.757 119 L CB -1.076 40.846 42.059 -0.229 0.000 0.899 119 L HN 0.957 nan 8.230 nan 0.000 0.434 120 A N 0.246 123.062 122.820 -0.008 0.000 1.858 120 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 120 A C 2.161 179.750 177.584 0.007 0.000 1.190 120 A CA 1.709 53.820 52.037 0.123 0.000 0.617 120 A CB -0.452 18.660 19.000 0.186 0.000 0.827 120 A HN 0.458 nan 8.150 nan 0.000 0.443 121 E N -0.142 120.030 120.200 -0.047 0.000 2.077 121 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 121 E C 1.971 178.444 176.600 -0.212 0.000 0.989 121 E CA 1.176 57.507 56.400 -0.116 0.000 0.800 121 E CB -0.336 29.265 29.700 -0.165 0.000 0.746 121 E HN 0.612 nan 8.360 nan 0.000 0.452 122 L N 0.769 121.860 121.223 -0.220 0.000 2.046 122 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 122 L C 2.564 179.271 176.870 -0.270 0.000 1.077 122 L CA 0.923 55.627 54.840 -0.227 0.000 0.747 122 L CB -0.281 41.667 42.059 -0.186 0.000 0.896 122 L HN 0.057 nan 8.230 nan 0.000 0.432 123 S N -0.155 115.332 115.700 -0.355 0.000 2.356 123 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 123 S C 2.183 176.263 174.600 -0.866 0.000 1.032 123 S CA 1.249 59.097 58.200 -0.586 0.000 1.005 123 S CB -0.338 62.415 63.200 -0.745 0.000 0.867 123 S HN 0.504 nan 8.310 nan 0.000 0.449 124 A N 1.483 123.739 122.820 -0.940 0.000 1.933 124 A HA 0.116 4.436 4.320 -0.001 0.000 0.218 124 A C 2.331 179.727 177.584 -0.313 0.000 1.175 124 A CA 1.692 53.234 52.037 -0.823 0.000 0.628 124 A CB -1.012 17.786 19.000 -0.336 0.000 0.814 124 A HN 0.511 nan 8.150 nan 0.000 0.444 125 A N -1.583 121.118 122.820 -0.200 0.000 1.898 125 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 125 A C 2.376 179.953 177.584 -0.011 0.000 1.181 125 A CA 2.334 54.347 52.037 -0.040 0.000 0.620 125 A CB -1.173 17.753 19.000 -0.122 0.000 0.819 125 A HN 0.439 nan 8.150 nan 0.000 0.442 126 T N -0.886 113.605 114.554 -0.105 0.000 2.904 126 T HA 0.065 4.414 4.350 -0.001 0.000 0.267 126 T C 1.715 176.390 174.700 -0.042 0.000 1.059 126 T CA 1.190 63.261 62.100 -0.048 0.000 1.137 126 T CB -0.335 68.491 68.868 -0.071 0.000 0.879 126 T HN 0.345 nan 8.240 nan 0.000 0.467 127 L N 0.019 121.161 121.223 -0.134 0.000 2.127 127 L HA 0.096 4.436 4.340 -0.001 0.000 0.203 127 L C 2.726 179.558 176.870 -0.064 0.000 1.080 127 L CA 1.018 55.800 54.840 -0.096 0.000 0.768 127 L CB -0.251 41.713 42.059 -0.158 0.000 0.924 127 L HN 0.259 nan 8.230 nan 0.000 0.444 128 Q N -1.669 118.070 119.800 -0.101 0.000 2.376 128 Q HA -0.013 4.326 4.340 -0.001 0.000 0.206 128 Q C 0.704 176.472 176.000 -0.388 0.000 0.921 128 Q CA 0.790 56.469 55.803 -0.208 0.000 0.911 128 Q CB 0.485 29.088 28.738 -0.225 0.000 1.032 128 Q HN 0.479 nan 8.270 nan 0.000 0.510 129 Y N -0.976 119.353 120.300 0.048 0.000 2.527 129 Y HA 0.233 4.782 4.550 -0.001 0.000 0.247 129 Y C 0.600 176.649 175.900 0.248 0.000 1.138 129 Y CA -0.303 57.876 58.100 0.132 0.000 1.228 129 Y CB 1.231 39.727 38.460 0.061 0.000 1.252 129 Y HN -0.149 nan 8.280 nan 0.000 0.531 130 S N 1.723 117.570 115.700 0.245 0.000 3.614 130 S HA -0.233 4.237 4.470 -0.001 0.000 0.360 130 S C -0.110 174.708 174.600 0.364 0.000 1.023 130 S CA 0.607 58.950 58.200 0.239 0.000 1.114 130 S CB -1.246 62.067 63.200 0.188 0.000 0.907 130 S HN 0.554 nan 8.310 nan 0.000 0.470 131 D N 0.802 121.329 120.400 0.210 0.000 2.382 131 D HA 0.124 4.763 4.640 -0.001 0.000 0.259 131 D C 1.260 177.614 176.300 0.090 0.000 1.224 131 D CA -0.088 53.957 54.000 0.074 0.000 0.894 131 D CB 0.396 41.168 40.800 -0.048 0.000 1.127 131 D HN 0.408 nan 8.370 nan 0.000 0.487 132 N N 1.990 120.775 118.700 0.142 0.000 2.142 132 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 132 N C 1.563 177.102 175.510 0.049 0.000 1.023 132 N CA 1.070 54.188 53.050 0.115 0.000 0.852 132 N CB -0.132 38.452 38.487 0.162 0.000 0.998 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 T N 0.628 115.191 114.554 0.016 0.000 2.746 133 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 133 T C 1.908 176.593 174.700 -0.025 0.000 1.039 133 T CA 1.316 63.412 62.100 -0.007 0.000 1.142 133 T CB -0.379 68.472 68.868 -0.029 0.000 0.866 133 T HN 0.323 nan 8.240 nan 0.000 0.444 134 A N 1.633 124.425 122.820 -0.046 0.000 1.883 134 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 134 A C 2.259 179.815 177.584 -0.047 0.000 1.186 134 A CA 2.105 54.099 52.037 -0.072 0.000 0.624 134 A CB -0.736 18.205 19.000 -0.098 0.000 0.822 134 A HN 0.453 nan 8.150 nan 0.000 0.444 135 M N 0.644 120.235 119.600 -0.016 0.000 2.065 135 M HA -0.173 4.307 4.480 -0.001 0.000 0.259 135 M C 1.417 177.724 176.300 0.011 0.000 1.069 135 M CA 2.264 57.566 55.300 0.003 0.000 1.110 135 M CB -0.871 31.748 32.600 0.032 0.000 1.328 135 M HN 0.376 nan 8.290 nan 0.000 0.405 136 N N 0.229 118.938 118.700 0.015 0.000 2.223 136 N HA -0.135 4.605 4.740 -0.001 0.000 0.185 136 N C 1.592 177.111 175.510 0.014 0.000 1.016 136 N CA 1.073 54.135 53.050 0.019 0.000 0.863 136 N CB -0.343 38.156 38.487 0.020 0.000 0.983 136 N HN 0.363 nan 8.380 nan 0.000 0.429 137 K N 0.957 121.356 120.400 -0.002 0.000 2.057 137 K HA 0.018 4.337 4.320 -0.001 0.000 0.207 137 K C 2.125 178.737 176.600 0.020 0.000 1.049 137 K CA 0.511 56.796 56.287 -0.003 0.000 0.931 137 K CB -0.558 31.921 32.500 -0.036 0.000 0.714 137 K HN 0.260 nan 8.250 nan 0.000 0.440 138 L N 0.631 121.857 121.223 0.006 0.000 2.046 138 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 138 L C 2.453 179.366 176.870 0.072 0.000 1.077 138 L CA 0.886 55.746 54.840 0.033 0.000 0.747 138 L CB -0.508 41.545 42.059 -0.009 0.000 0.896 138 L HN 0.095 nan 8.230 nan 0.000 0.432 139 L N -0.289 120.962 121.223 0.046 0.000 2.046 139 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 139 L C 2.920 179.811 176.870 0.036 0.000 1.077 139 L CA 1.190 56.057 54.840 0.044 0.000 0.747 139 L CB -0.756 41.327 42.059 0.041 0.000 0.896 139 L HN 0.253 nan 8.230 nan 0.000 0.432 140 A N -0.338 122.506 122.820 0.039 0.000 1.877 140 A HA -0.310 4.009 4.320 -0.001 0.000 0.216 140 A C 2.126 179.728 177.584 0.030 0.000 1.186 140 A CA 2.050 54.105 52.037 0.030 0.000 0.620 140 A CB -0.892 18.127 19.000 0.031 0.000 0.822 140 A HN 0.559 nan 8.150 nan 0.000 0.443 141 H N -0.001 119.054 119.070 -0.025 0.000 2.352 141 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 141 H C 1.559 176.865 175.328 -0.036 0.000 1.097 141 H CA 2.030 58.058 56.048 -0.034 0.000 1.311 141 H CB -0.314 29.422 29.762 -0.042 0.000 1.377 141 H HN 0.358 nan 8.280 nan 0.000 0.504 142 L N -0.933 120.202 121.223 -0.146 0.000 2.465 142 L HA 0.109 4.449 4.340 -0.001 0.000 0.224 142 L C 1.762 178.555 176.870 -0.128 0.000 1.145 142 L CA 0.710 55.444 54.840 -0.178 0.000 0.834 142 L CB -0.023 42.015 42.059 -0.034 0.000 0.944 142 L HN 0.716 nan 8.230 nan 0.000 0.451 143 G N -0.620 108.126 108.800 -0.090 0.000 2.144 143 G HA2 0.012 3.972 3.960 -0.001 0.000 0.218 143 G HA3 0.012 3.972 3.960 -0.001 0.000 0.218 143 G C 0.487 175.379 174.900 -0.014 0.000 0.988 143 G CA -0.171 44.897 45.100 -0.054 0.000 0.659 143 G HN 0.866 nan 8.290 nan 0.000 0.522 144 G N -1.621 107.181 108.800 0.003 0.000 2.497 144 G HA2 0.343 4.303 3.960 -0.001 0.000 0.686 144 G HA3 0.343 4.303 3.960 -0.001 0.000 0.686 144 G C -1.192 173.737 174.900 0.048 0.000 1.288 144 G CA 0.137 45.252 45.100 0.024 0.000 0.899 144 G HN 0.414 nan 8.290 nan 0.000 0.608 145 P HA -0.067 nan 4.420 nan 0.000 0.216 145 P C 2.130 179.499 177.300 0.114 0.000 1.153 145 P CA 2.366 65.521 63.100 0.092 0.000 0.858 145 P CB -0.065 31.675 31.700 0.066 0.000 0.789 146 G N -0.429 108.420 108.800 0.082 0.000 2.450 146 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 146 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 146 G C 1.531 176.490 174.900 0.097 0.000 1.130 146 G CA 0.787 45.938 45.100 0.085 0.000 0.760 146 G HN 0.248 nan 8.290 nan 0.000 0.557 147 N N -0.025 118.724 118.700 0.082 0.000 2.409 147 N HA -0.024 4.716 4.740 -0.001 0.000 0.179 147 N C 2.205 177.789 175.510 0.122 0.000 1.032 147 N CA 0.500 53.599 53.050 0.081 0.000 0.898 147 N CB 0.104 38.614 38.487 0.038 0.000 0.971 147 N HN 0.226 nan 8.380 nan 0.000 0.441 148 V N 0.386 120.389 119.914 0.148 0.000 2.488 148 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 148 V C 2.070 178.296 176.094 0.220 0.000 1.046 148 V CA 1.456 63.868 62.300 0.186 0.000 1.053 148 V CB -0.720 31.239 31.823 0.226 0.000 0.679 148 V HN 0.265 nan 8.190 nan 0.000 0.458 149 T N 0.603 115.329 114.554 0.287 0.000 2.788 149 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 149 T C 2.072 176.866 174.700 0.157 0.000 1.044 149 T CA 1.550 63.841 62.100 0.319 0.000 1.139 149 T CB -0.336 68.699 68.868 0.278 0.000 0.867 149 T HN 0.551 nan 8.240 nan 0.000 0.454 150 A N 0.967 123.867 122.820 0.134 0.000 1.933 150 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 150 A C 1.985 179.620 177.584 0.085 0.000 1.175 150 A CA 1.273 53.367 52.037 0.095 0.000 0.628 150 A CB -0.886 18.170 19.000 0.093 0.000 0.814 150 A HN 0.507 nan 8.150 nan 0.000 0.444 151 F N 1.049 120.984 119.950 -0.026 0.000 2.146 151 F HA 0.005 4.531 4.527 -0.001 0.000 0.298 151 F C 2.451 178.189 175.800 -0.103 0.000 1.096 151 F CA 0.955 58.923 58.000 -0.053 0.000 1.275 151 F CB -0.509 38.457 39.000 -0.058 0.000 1.008 151 F HN 0.243 nan 8.300 nan 0.000 0.480 152 A N 0.873 123.534 122.820 -0.265 0.000 1.883 152 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 152 A C 2.355 179.768 177.584 -0.284 0.000 1.186 152 A CA 1.882 53.664 52.037 -0.425 0.000 0.624 152 A CB -0.781 17.910 19.000 -0.514 0.000 0.822 152 A HN 0.466 nan 8.150 nan 0.000 0.444 153 R N 0.177 120.595 120.500 -0.138 0.000 2.120 153 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 153 R C 2.481 178.702 176.300 -0.132 0.000 1.123 153 R CA 1.499 57.547 56.100 -0.086 0.000 0.975 153 R CB -0.393 29.898 30.300 -0.015 0.000 0.866 153 R HN 0.726 nan 8.270 nan 0.000 0.446 154 S N 1.156 116.745 115.700 -0.186 0.000 2.474 154 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 154 S C 1.686 176.140 174.600 -0.243 0.000 0.997 154 S CA 0.908 59.001 58.200 -0.179 0.000 0.949 154 S CB -0.429 62.687 63.200 -0.141 0.000 0.766 154 S HN 0.536 nan 8.310 nan 0.000 0.517 155 I N -3.263 117.098 120.570 -0.347 0.000 3.889 155 I HA 0.648 4.817 4.170 -0.001 0.000 0.332 155 I C 1.139 177.150 176.117 -0.177 0.000 1.493 155 I CA -0.084 61.044 61.300 -0.288 0.000 1.158 155 I CB -0.227 37.533 38.000 -0.400 0.000 1.117 155 I HN 0.277 nan 8.210 nan 0.000 0.411 156 G N 1.371 110.090 108.800 -0.136 0.000 2.141 156 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 156 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 156 G C -0.234 174.630 174.900 -0.060 0.000 0.982 156 G CA 0.306 45.357 45.100 -0.081 0.000 0.662 156 G HN 0.579 nan 8.290 nan 0.000 0.527 157 D N 1.102 121.456 120.400 -0.076 0.000 2.396 157 D HA 0.507 5.146 4.640 -0.001 0.000 0.225 157 D C 1.587 177.901 176.300 0.024 0.000 1.121 157 D CA 0.425 54.412 54.000 -0.021 0.000 0.853 157 D CB 0.705 41.481 40.800 -0.041 0.000 1.043 157 D HN 0.242 nan 8.370 nan 0.000 0.500 158 T N -0.432 114.147 114.554 0.041 0.000 3.105 158 T HA 0.095 4.444 4.350 -0.001 0.000 0.253 158 T C 1.223 175.970 174.700 0.080 0.000 1.047 158 T CA -0.099 62.033 62.100 0.054 0.000 0.944 158 T CB 0.324 69.210 68.868 0.030 0.000 1.016 158 T HN 0.181 nan 8.240 nan 0.000 0.544 159 T N 0.944 115.564 114.554 0.110 0.000 3.046 159 T HA 0.291 4.640 4.350 -0.001 0.000 0.242 159 T C 0.190 174.983 174.700 0.156 0.000 1.018 159 T CA -0.431 61.737 62.100 0.113 0.000 1.131 159 T CB -0.241 68.693 68.868 0.111 0.000 0.904 159 T HN 0.459 nan 8.240 nan 0.000 0.459 160 F N 4.983 124.960 119.950 0.045 0.000 2.607 160 F HA 0.275 4.801 4.527 -0.001 0.000 0.374 160 F C 0.543 176.371 175.800 0.046 0.000 1.104 160 F CA -0.665 57.369 58.000 0.056 0.000 1.296 160 F CB 0.351 39.388 39.000 0.061 0.000 1.085 160 F HN 0.055 nan 8.300 nan 0.000 0.584 161 R N 6.093 126.364 120.500 -0.381 0.000 2.508 161 R HA 0.577 4.917 4.340 -0.001 0.000 0.283 161 R C -2.496 173.567 176.300 -0.395 0.000 1.120 161 R CA -1.103 54.888 56.100 -0.181 0.000 0.958 161 R CB 0.970 31.231 30.300 -0.065 0.000 1.215 161 R HN 0.634 nan 8.270 nan 0.000 0.427 162 L N 3.298 124.433 121.223 -0.146 0.000 2.280 162 L HA 0.410 4.750 4.340 -0.001 0.000 0.287 162 L C -0.190 176.678 176.870 -0.005 0.000 1.023 162 L CA 0.138 54.923 54.840 -0.090 0.000 0.819 162 L CB 1.479 43.609 42.059 0.119 0.000 1.212 162 L HN 0.807 nan 8.230 nan 0.000 0.420 163 D N 3.661 124.042 120.400 -0.033 0.000 2.422 163 D HA 0.150 4.789 4.640 -0.001 0.000 0.218 163 D C 0.310 176.612 176.300 0.003 0.000 1.047 163 D CA 0.357 54.351 54.000 -0.009 0.000 0.885 163 D CB 0.957 41.742 40.800 -0.025 0.000 1.035 163 D HN 0.457 nan 8.370 nan 0.000 0.502 164 R N 0.668 121.168 120.500 -0.000 0.000 2.930 164 R HA 0.414 4.753 4.340 -0.001 0.000 0.257 164 R C -0.069 176.243 176.300 0.020 0.000 1.107 164 R CA -0.804 55.302 56.100 0.010 0.000 0.999 164 R CB 2.018 32.321 30.300 0.005 0.000 1.209 164 R HN -0.107 nan 8.270 nan 0.000 0.486 165 K N 0.236 120.650 120.400 0.024 0.000 2.419 165 K HA 0.341 4.661 4.320 -0.001 0.000 0.246 165 K C -0.493 176.127 176.600 0.033 0.000 1.037 165 K CA -0.895 55.411 56.287 0.031 0.000 0.982 165 K CB 0.624 33.142 32.500 0.029 0.000 1.283 165 K HN 0.186 nan 8.250 nan 0.000 0.500 166 E N 1.437 121.661 120.200 0.040 0.000 2.354 166 E HA 0.085 4.434 4.350 -0.001 0.000 0.269 166 E C -1.818 174.810 176.600 0.047 0.000 1.036 166 E CA -1.915 54.514 56.400 0.048 0.000 0.876 166 E CB 1.199 30.935 29.700 0.059 0.000 1.009 166 E HN 0.477 nan 8.360 nan 0.000 0.416 167 P HA 0.178 nan 4.420 nan 0.000 0.272 167 P C 0.121 177.450 177.300 0.048 0.000 1.408 167 P CA 0.090 63.225 63.100 0.058 0.000 0.996 167 P CB 0.653 32.397 31.700 0.073 0.000 1.481 168 E N 0.835 121.057 120.200 0.038 0.000 2.204 168 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 168 E C 1.688 178.303 176.600 0.024 0.000 0.990 168 E CA 0.954 57.373 56.400 0.031 0.000 0.821 168 E CB -1.039 28.675 29.700 0.024 0.000 0.750 168 E HN 0.303 nan 8.360 nan 0.000 0.477 169 L N -1.362 119.873 121.223 0.020 0.000 2.633 169 L HA 0.054 4.393 4.340 -0.001 0.000 0.235 169 L C 0.466 177.339 176.870 0.005 0.000 1.163 169 L CA 1.294 56.136 54.840 0.004 0.000 0.859 169 L CB -0.594 41.465 42.059 -0.000 0.000 0.973 169 L HN -0.091 nan 8.230 nan 0.000 0.451 170 N N -0.614 118.103 118.700 0.028 0.000 2.268 170 N HA -0.006 4.734 4.740 -0.001 0.000 0.204 170 N C 1.426 176.980 175.510 0.073 0.000 1.124 170 N CA 0.613 53.689 53.050 0.043 0.000 0.838 170 N CB 0.102 38.625 38.487 0.060 0.000 0.994 170 N HN 0.549 nan 8.380 nan 0.000 0.489 171 T N -1.767 112.826 114.554 0.065 0.000 2.833 171 T HA -0.085 4.265 4.350 -0.001 0.000 0.269 171 T C 1.503 176.295 174.700 0.153 0.000 1.054 171 T CA 0.708 62.871 62.100 0.105 0.000 1.135 171 T CB -0.410 68.502 68.868 0.074 0.000 0.869 171 T HN 0.205 nan 8.240 nan 0.000 0.466 172 A N 0.953 123.809 122.820 0.060 0.000 2.704 172 A HA -0.145 4.174 4.320 -0.001 0.000 0.299 172 A C 0.399 177.884 177.584 -0.166 0.000 1.507 172 A CA 0.655 52.693 52.037 0.001 0.000 0.776 172 A CB -2.676 16.376 19.000 0.087 0.000 1.027 172 A HN 0.768 nan 8.150 nan 0.000 0.475 173 I N 0.323 120.780 120.570 -0.188 0.000 2.598 173 I HA 0.134 4.304 4.170 -0.001 0.000 0.284 173 I C -1.737 174.111 176.117 -0.448 0.000 1.140 173 I CA -1.639 59.420 61.300 -0.401 0.000 1.420 173 I CB 0.430 38.341 38.000 -0.147 0.000 1.387 173 I HN 0.122 nan 8.210 nan 0.000 0.553 174 P HA 0.000 nan 4.420 nan 0.000 0.261 174 P C 0.839 177.984 177.300 -0.258 0.000 1.183 174 P CA 0.817 63.669 63.100 -0.412 0.000 0.761 174 P CB 0.564 32.025 31.700 -0.398 0.000 0.785 175 G N 2.272 110.942 108.800 -0.216 0.000 2.225 175 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.254 175 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.254 175 G C 0.176 174.996 174.900 -0.133 0.000 0.988 175 G CA 0.008 45.014 45.100 -0.157 0.000 0.625 175 G HN 0.627 nan 8.290 nan 0.000 0.527 176 D N 1.051 121.364 120.400 -0.145 0.000 2.312 176 D HA 0.433 5.073 4.640 -0.001 0.000 0.252 176 D C 1.341 177.576 176.300 -0.109 0.000 1.150 176 D CA -0.256 53.677 54.000 -0.112 0.000 0.870 176 D CB 0.545 41.281 40.800 -0.107 0.000 1.153 176 D HN 0.451 nan 8.370 nan 0.000 0.457 177 E N 2.577 122.725 120.200 -0.087 0.000 2.479 177 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 177 E C 0.254 176.805 176.600 -0.082 0.000 1.049 177 E CA -0.068 56.282 56.400 -0.082 0.000 0.870 177 E CB 0.488 30.150 29.700 -0.064 0.000 0.944 177 E HN 0.296 nan 8.360 nan 0.000 0.492 178 R N 2.036 122.490 120.500 -0.076 0.000 2.590 178 R HA -0.017 4.323 4.340 -0.001 0.000 0.274 178 R C -0.123 176.116 176.300 -0.101 0.000 1.061 178 R CA 0.187 56.242 56.100 -0.075 0.000 1.081 178 R CB 0.194 30.462 30.300 -0.054 0.000 0.984 178 R HN 0.065 nan 8.270 nan 0.000 0.448 179 D N 0.686 121.007 120.400 -0.131 0.000 2.689 179 D HA -0.165 4.475 4.640 -0.001 0.000 0.237 179 D C -0.160 176.018 176.300 -0.204 0.000 1.148 179 D CA 1.718 55.608 54.000 -0.183 0.000 0.656 179 D CB -0.959 39.770 40.800 -0.119 0.000 1.050 179 D HN 0.747 nan 8.370 nan 0.000 0.426 180 T N -3.960 110.469 114.554 -0.208 0.000 2.864 180 T HA 0.783 5.132 4.350 -0.001 0.000 0.289 180 T C -0.037 174.588 174.700 -0.126 0.000 1.082 180 T CA -0.415 61.597 62.100 -0.147 0.000 1.009 180 T CB 3.669 72.483 68.868 -0.091 0.000 1.234 180 T HN 0.075 nan 8.240 nan 0.000 0.526 181 T N -0.354 114.215 114.554 0.024 0.000 2.693 181 T HA 0.635 4.985 4.350 -0.001 0.000 0.304 181 T C -1.335 173.530 174.700 0.275 0.000 1.471 181 T CA -0.185 61.997 62.100 0.137 0.000 0.993 181 T CB 1.100 70.092 68.868 0.206 0.000 1.554 181 T HN 1.332 nan 8.240 nan 0.000 0.496 182 S N 0.976 116.833 115.700 0.262 0.000 2.638 182 S HA 0.627 5.097 4.470 -0.001 0.000 0.298 182 S C -2.174 172.555 174.600 0.216 0.000 1.111 182 S CA -1.229 57.144 58.200 0.289 0.000 1.027 182 S CB 1.525 64.834 63.200 0.181 0.000 1.064 182 S HN 0.479 nan 8.310 nan 0.000 0.525 183 P HA -0.092 nan 4.420 nan 0.000 0.215 183 P C 1.603 178.848 177.300 -0.090 0.000 1.153 183 P CA 0.537 63.542 63.100 -0.158 0.000 0.853 183 P CB 0.014 31.605 31.700 -0.181 0.000 0.788 184 L N -0.471 120.746 121.223 -0.009 0.000 2.056 184 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 184 L C 2.180 179.055 176.870 0.008 0.000 1.078 184 L CA 1.929 56.765 54.840 -0.007 0.000 0.749 184 L CB -1.575 40.491 42.059 0.012 0.000 0.901 184 L HN -0.133 nan 8.230 nan 0.000 0.433 185 A N -0.968 121.880 122.820 0.046 0.000 1.930 185 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 185 A C 2.292 179.916 177.584 0.066 0.000 1.175 185 A CA 2.032 54.107 52.037 0.063 0.000 0.627 185 A CB -0.626 18.436 19.000 0.104 0.000 0.815 185 A HN 0.512 nan 8.150 nan 0.000 0.443 186 M N 0.052 119.700 119.600 0.079 0.000 2.200 186 M HA 0.091 4.571 4.480 -0.001 0.000 0.265 186 M C 2.102 178.402 176.300 0.001 0.000 1.066 186 M CA 1.470 56.819 55.300 0.082 0.000 1.127 186 M CB -0.573 32.088 32.600 0.102 0.000 1.379 186 M HN 0.357 nan 8.290 nan 0.000 0.420 187 A N -0.048 122.743 122.820 -0.049 0.000 1.902 187 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 187 A C 2.173 179.729 177.584 -0.048 0.000 1.181 187 A CA 1.892 53.888 52.037 -0.069 0.000 0.623 187 A CB -0.613 18.335 19.000 -0.086 0.000 0.818 187 A HN 0.579 nan 8.150 nan 0.000 0.443 188 K N -0.217 120.164 120.400 -0.031 0.000 2.057 188 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 188 K C 2.357 178.937 176.600 -0.032 0.000 1.050 188 K CA 1.431 57.699 56.287 -0.031 0.000 0.935 188 K CB -0.184 32.303 32.500 -0.022 0.000 0.715 188 K HN 0.406 nan 8.250 nan 0.000 0.439 189 S N 1.442 117.128 115.700 -0.023 0.000 2.368 189 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 189 S C 1.813 176.402 174.600 -0.017 0.000 1.029 189 S CA 0.858 59.037 58.200 -0.036 0.000 0.988 189 S CB -0.197 62.980 63.200 -0.037 0.000 0.838 189 S HN 0.161 nan 8.310 nan 0.000 0.462 190 L N 2.172 123.392 121.223 -0.005 0.000 2.131 190 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 190 L C 2.286 179.145 176.870 -0.018 0.000 1.092 190 L CA 1.616 56.457 54.840 0.002 0.000 0.759 190 L CB -0.499 41.554 42.059 -0.010 0.000 0.903 190 L HN 0.161 nan 8.230 nan 0.000 0.435 191 R N -0.375 120.101 120.500 -0.039 0.000 2.066 191 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 191 R C 2.248 178.532 176.300 -0.027 0.000 1.131 191 R CA 1.681 57.751 56.100 -0.050 0.000 0.955 191 R CB -0.119 30.145 30.300 -0.060 0.000 0.851 191 R HN 0.347 nan 8.270 nan 0.000 0.432 192 K N 0.273 120.658 120.400 -0.025 0.000 2.147 192 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 192 K C 2.125 178.729 176.600 0.006 0.000 1.049 192 K CA 1.260 57.535 56.287 -0.020 0.000 0.936 192 K CB -0.073 32.401 32.500 -0.043 0.000 0.722 192 K HN 0.222 nan 8.250 nan 0.000 0.446 193 L N 0.452 121.689 121.223 0.023 0.000 2.109 193 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 193 L C 2.586 179.501 176.870 0.074 0.000 1.086 193 L CA 1.489 56.370 54.840 0.069 0.000 0.760 193 L CB -0.532 41.586 42.059 0.099 0.000 0.910 193 L HN 0.352 nan 8.230 nan 0.000 0.437 194 T N -4.015 110.575 114.554 0.061 0.000 3.040 194 T HA 0.152 4.501 4.350 -0.001 0.000 0.252 194 T C 1.528 176.284 174.700 0.093 0.000 1.064 194 T CA 0.225 62.377 62.100 0.087 0.000 1.110 194 T CB 0.189 69.112 68.868 0.091 0.000 0.921 194 T HN 0.179 nan 8.240 nan 0.000 0.480 195 L N -0.208 121.045 121.223 0.049 0.000 2.766 195 L HA 0.488 4.827 4.340 -0.001 0.000 0.241 195 L C 1.851 178.738 176.870 0.028 0.000 1.080 195 L CA -0.045 54.825 54.840 0.049 0.000 0.909 195 L CB -0.072 41.993 42.059 0.010 0.000 1.277 195 L HN 0.370 nan 8.230 nan 0.000 0.510 196 G N -0.527 108.282 108.800 0.014 0.000 2.531 196 G HA2 0.076 4.035 3.960 -0.001 0.000 0.253 196 G HA3 0.076 4.035 3.960 -0.001 0.000 0.253 196 G C -0.202 174.706 174.900 0.012 0.000 1.439 196 G CA -0.133 44.971 45.100 0.005 0.000 1.056 196 G HN 0.044 nan 8.290 nan 0.000 0.555 197 D N -0.006 120.397 120.400 0.005 0.000 2.463 197 D HA 0.254 4.894 4.640 -0.001 0.000 0.224 197 D C 1.922 178.230 176.300 0.013 0.000 1.174 197 D CA 0.305 54.311 54.000 0.009 0.000 0.829 197 D CB 0.784 41.586 40.800 0.003 0.000 0.993 197 D HN 0.294 nan 8.370 nan 0.000 0.497 198 A N 0.257 123.084 122.820 0.013 0.000 1.972 198 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 198 A C 1.113 178.746 177.584 0.082 0.000 1.169 198 A CA 0.848 52.893 52.037 0.014 0.000 0.635 198 A CB 0.045 19.038 19.000 -0.010 0.000 0.810 198 A HN 0.207 nan 8.150 nan 0.000 0.446 199 L N -1.692 119.582 121.223 0.085 0.000 2.319 199 L HA 0.660 5.000 4.340 -0.001 0.000 0.267 199 L C 0.439 177.341 176.870 0.053 0.000 1.011 199 L CA -0.960 53.937 54.840 0.095 0.000 0.818 199 L CB 1.831 43.951 42.059 0.102 0.000 1.316 199 L HN 0.191 nan 8.230 nan 0.000 0.432 200 A N 0.754 123.599 122.820 0.043 0.000 2.313 200 A HA 0.472 4.792 4.320 -0.001 0.000 0.261 200 A C 1.247 178.836 177.584 0.009 0.000 1.090 200 A CA 0.366 52.416 52.037 0.021 0.000 0.807 200 A CB 0.267 19.276 19.000 0.016 0.000 1.055 200 A HN 0.951 nan 8.150 nan 0.000 0.492 201 G N 0.433 109.233 108.800 -0.000 0.000 2.599 201 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 201 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 201 G C -0.634 174.249 174.900 -0.027 0.000 1.193 201 G CA 1.735 46.828 45.100 -0.011 0.000 0.778 201 G HN 0.605 nan 8.290 nan 0.000 0.589 202 P HA -0.071 nan 4.420 nan 0.000 0.215 202 P C 1.873 179.126 177.300 -0.079 0.000 1.153 202 P CA 1.419 64.484 63.100 -0.057 0.000 0.853 202 P CB -0.021 31.651 31.700 -0.046 0.000 0.788 203 Q N -0.922 118.848 119.800 -0.051 0.000 2.079 203 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 203 Q C 2.307 178.276 176.000 -0.052 0.000 0.974 203 Q CA 1.439 57.211 55.803 -0.052 0.000 0.840 203 Q CB -0.768 27.970 28.738 0.001 0.000 0.898 203 Q HN 0.152 nan 8.270 nan 0.000 0.430 204 R N -0.006 120.483 120.500 -0.018 0.000 2.081 204 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 204 R C 2.003 178.286 176.300 -0.028 0.000 1.131 204 R CA 1.377 57.479 56.100 0.004 0.000 0.960 204 R CB -0.317 29.996 30.300 0.022 0.000 0.856 204 R HN 0.289 nan 8.270 nan 0.000 0.436 205 A N 0.338 123.118 122.820 -0.066 0.000 1.933 205 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 205 A C 2.053 179.527 177.584 -0.183 0.000 1.175 205 A CA 1.557 53.534 52.037 -0.100 0.000 0.628 205 A CB -0.512 18.426 19.000 -0.104 0.000 0.814 205 A HN 0.446 nan 8.150 nan 0.000 0.444 206 Q N -0.644 118.989 119.800 -0.277 0.000 2.119 206 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 206 Q C 1.824 177.478 176.000 -0.578 0.000 0.972 206 Q CA 1.599 57.057 55.803 -0.576 0.000 0.847 206 Q CB -0.470 27.837 28.738 -0.719 0.000 0.903 206 Q HN 0.506 nan 8.270 nan 0.000 0.433 207 L N -0.647 120.451 121.223 -0.207 0.000 2.056 207 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 207 L C 2.048 178.987 176.870 0.115 0.000 1.078 207 L CA 1.498 56.389 54.840 0.084 0.000 0.749 207 L CB -0.760 41.380 42.059 0.134 0.000 0.901 207 L HN 0.139 nan 8.230 nan 0.000 0.433 208 V N 0.011 119.959 119.914 0.057 0.000 2.343 208 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 208 V C 2.350 178.485 176.094 0.069 0.000 1.051 208 V CA 2.031 64.399 62.300 0.114 0.000 1.036 208 V CB -0.780 31.105 31.823 0.104 0.000 0.654 208 V HN 0.574 nan 8.190 nan 0.000 0.451 209 D N -1.136 119.237 120.400 -0.045 0.000 2.117 209 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 209 D C 1.989 178.340 176.300 0.084 0.000 0.987 209 D CA 1.418 55.385 54.000 -0.055 0.000 0.829 209 D CB -0.116 40.574 40.800 -0.183 0.000 0.961 209 D HN 0.447 nan 8.370 nan 0.000 0.460 210 W N 0.739 122.055 121.300 0.026 0.000 2.355 210 W HA -0.053 4.606 4.660 -0.000 0.000 0.309 210 W C 2.326 178.862 176.519 0.027 0.000 1.206 210 W CA 0.441 57.800 57.345 0.024 0.000 1.284 210 W CB -1.210 28.265 29.460 0.025 0.000 1.145 210 W HN 0.139 nan 8.180 nan 0.000 0.502 211 L N 0.258 121.658 121.223 0.294 0.000 2.042 211 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 211 L C 2.389 179.352 176.870 0.154 0.000 1.076 211 L CA 1.566 56.522 54.840 0.194 0.000 0.749 211 L CB -0.887 41.286 42.059 0.189 0.000 0.893 211 L HN -0.068 nan 8.230 nan 0.000 0.432 212 K N -0.224 120.269 120.400 0.155 0.000 2.209 212 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 212 K C 1.712 178.365 176.600 0.087 0.000 1.048 212 K CA 1.091 57.450 56.287 0.120 0.000 0.940 212 K CB -0.276 32.270 32.500 0.077 0.000 0.729 212 K HN 0.383 nan 8.250 nan 0.000 0.451 213 G N 1.086 109.945 108.800 0.099 0.000 3.314 213 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.238 213 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.238 213 G C -0.018 174.884 174.900 0.003 0.000 1.184 213 G CA -0.428 44.712 45.100 0.066 0.000 0.806 213 G HN 0.150 nan 8.290 nan 0.000 0.536 214 N N 0.829 119.534 118.700 0.008 0.000 2.454 214 N HA 0.080 4.820 4.740 -0.001 0.000 0.260 214 N C 1.541 176.995 175.510 -0.092 0.000 1.218 214 N CA 0.834 53.851 53.050 -0.055 0.000 0.904 214 N CB 1.147 39.629 38.487 -0.008 0.000 1.065 214 N HN 0.024 nan 8.380 nan 0.000 0.462 215 T N -1.637 112.800 114.554 -0.195 0.000 3.069 215 T HA 0.025 4.374 4.350 -0.001 0.000 0.252 215 T C 1.079 175.736 174.700 -0.072 0.000 1.053 215 T CA 0.609 62.615 62.100 -0.156 0.000 0.964 215 T CB -0.470 68.225 68.868 -0.287 0.000 1.005 215 T HN 0.539 nan 8.240 nan 0.000 0.532 216 T N -2.464 112.053 114.554 -0.061 0.000 3.092 216 T HA 0.398 4.748 4.350 -0.001 0.000 0.258 216 T C 1.662 176.347 174.700 -0.025 0.000 1.031 216 T CA 0.232 62.318 62.100 -0.024 0.000 0.925 216 T CB 0.126 68.982 68.868 -0.020 0.000 1.036 216 T HN 0.325 nan 8.240 nan 0.000 0.544 217 G N 0.353 109.143 108.800 -0.018 0.000 3.337 217 G HA2 0.416 4.375 3.960 -0.001 0.000 0.246 217 G HA3 0.416 4.375 3.960 -0.001 0.000 0.246 217 G C 1.278 176.176 174.900 -0.002 0.000 1.131 217 G CA 0.078 45.172 45.100 -0.010 0.000 0.773 217 G HN 0.506 nan 8.290 nan 0.000 0.544 218 G N 0.849 109.650 108.800 0.002 0.000 2.469 218 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.220 218 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.220 218 G C 1.517 176.419 174.900 0.002 0.000 1.136 218 G CA 0.756 45.860 45.100 0.007 0.000 0.759 218 G HN 0.471 nan 8.290 nan 0.000 0.562 219 Q N 0.043 119.843 119.800 -0.000 0.000 2.280 219 Q HA 0.359 4.698 4.340 -0.001 0.000 0.201 219 Q C 1.571 177.564 176.000 -0.011 0.000 0.890 219 Q CA -0.070 55.731 55.803 -0.003 0.000 0.947 219 Q CB 0.883 29.625 28.738 0.008 0.000 1.081 219 Q HN 0.400 nan 8.270 nan 0.000 0.502 220 S N -0.900 114.791 115.700 -0.014 0.000 3.574 220 S HA 0.276 4.746 4.470 -0.001 0.000 0.212 220 S C 1.462 176.048 174.600 -0.023 0.000 1.056 220 S CA -0.560 57.628 58.200 -0.020 0.000 1.501 220 S CB -0.237 62.951 63.200 -0.020 0.000 0.931 220 S HN 0.135 nan 8.310 nan 0.000 0.630 221 I N 1.747 122.306 120.570 -0.019 0.000 2.185 221 I HA -0.286 3.884 4.170 -0.001 0.000 0.246 221 I C 2.670 178.781 176.117 -0.010 0.000 1.088 221 I CA 1.475 62.764 61.300 -0.018 0.000 1.347 221 I CB -0.410 37.584 38.000 -0.011 0.000 1.041 221 I HN 0.371 nan 8.210 nan 0.000 0.415 222 R N 0.633 121.134 120.500 0.002 0.000 2.091 222 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 222 R C 2.383 178.671 176.300 -0.019 0.000 1.136 222 R CA 1.580 57.685 56.100 0.008 0.000 0.959 222 R CB -0.534 29.778 30.300 0.020 0.000 0.856 222 R HN 0.394 nan 8.270 nan 0.000 0.437 223 A N 0.358 123.164 122.820 -0.024 0.000 2.125 223 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 223 A C 1.922 179.472 177.584 -0.057 0.000 1.156 223 A CA 1.566 53.582 52.037 -0.035 0.000 0.671 223 A CB -0.419 18.564 19.000 -0.028 0.000 0.794 223 A HN 0.476 nan 8.150 nan 0.000 0.459 224 G N -1.199 107.563 108.800 -0.064 0.000 3.233 224 G HA2 0.465 4.424 3.960 -0.001 0.000 0.234 224 G HA3 0.465 4.424 3.960 -0.001 0.000 0.234 224 G C 0.190 175.011 174.900 -0.131 0.000 1.137 224 G CA -0.218 44.830 45.100 -0.086 0.000 0.763 224 G HN 0.336 nan 8.290 nan 0.000 0.549 225 L N -0.180 120.949 121.223 -0.155 0.000 2.319 225 L HA 0.463 4.803 4.340 -0.001 0.000 0.267 225 L C -2.395 174.224 176.870 -0.419 0.000 1.011 225 L CA -2.407 52.247 54.840 -0.310 0.000 0.818 225 L CB 2.033 44.002 42.059 -0.150 0.000 1.316 225 L HN -0.226 nan 8.230 nan 0.000 0.432 226 P HA 0.020 nan 4.420 nan 0.000 0.264 226 P C 0.175 177.286 177.300 -0.316 0.000 1.193 226 P CA 0.072 62.796 63.100 -0.627 0.000 0.763 226 P CB 0.981 31.996 31.700 -1.142 0.000 0.810 227 A N 3.914 126.701 122.820 -0.056 0.000 1.986 227 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 227 A C 1.699 179.370 177.584 0.145 0.000 1.171 227 A CA 1.771 53.833 52.037 0.042 0.000 0.640 227 A CB -1.266 17.762 19.000 0.047 0.000 0.811 227 A HN 0.770 nan 8.150 nan 0.000 0.451 228 H N -3.658 115.440 119.070 0.048 0.000 2.551 228 H HA -0.004 4.551 4.556 -0.001 0.000 0.266 228 H C -0.229 175.285 175.328 0.310 0.000 0.977 228 H CA -0.223 55.914 56.048 0.149 0.000 1.163 228 H CB -0.640 29.207 29.762 0.142 0.000 1.381 228 H HN 0.491 nan 8.280 nan 0.000 0.581 229 W N 1.942 123.054 121.300 -0.313 0.000 2.181 229 W HA 0.295 4.955 4.660 -0.000 0.000 0.335 229 W C -0.002 176.508 176.519 -0.015 0.000 1.310 229 W CA -0.866 56.355 57.345 -0.206 0.000 1.226 229 W CB 0.509 29.868 29.460 -0.169 0.000 1.155 229 W HN -0.216 nan 8.180 nan 0.000 0.565 230 V N 4.447 124.515 119.914 0.257 0.000 2.465 230 V HA 0.477 4.597 4.120 -0.001 0.000 0.279 230 V C 0.006 176.332 176.094 0.387 0.000 1.045 230 V CA -0.808 61.639 62.300 0.244 0.000 0.938 230 V CB 1.023 32.921 31.823 0.124 0.000 0.986 230 V HN 0.251 nan 8.190 nan 0.000 0.467 231 V N 2.926 123.025 119.914 0.309 0.000 2.841 231 V HA 0.817 4.936 4.120 -0.001 0.000 0.310 231 V C 0.280 176.536 176.094 0.269 0.000 1.090 231 V CA -0.490 61.986 62.300 0.293 0.000 0.930 231 V CB 2.212 34.142 31.823 0.179 0.000 1.014 231 V HN 0.962 nan 8.190 nan 0.000 0.425 232 G N 2.481 111.444 108.800 0.273 0.000 2.544 232 G HA2 0.747 4.707 3.960 -0.001 0.000 0.313 232 G HA3 0.747 4.707 3.960 -0.001 0.000 0.313 232 G C -1.391 173.582 174.900 0.121 0.000 1.316 232 G CA -0.239 44.995 45.100 0.222 0.000 0.944 232 G HN 0.801 nan 8.290 nan 0.000 0.489 233 D N 0.489 120.946 120.400 0.095 0.000 2.615 233 D HA 0.573 5.213 4.640 -0.001 0.000 0.267 233 D C -1.397 174.935 176.300 0.055 0.000 1.236 233 D CA -0.899 53.137 54.000 0.061 0.000 0.839 233 D CB 2.533 43.357 40.800 0.041 0.000 1.380 233 D HN 0.276 nan 8.370 nan 0.000 0.433 234 K N 0.694 121.122 120.400 0.046 0.000 2.601 234 K HA 0.382 4.701 4.320 -0.001 0.000 0.249 234 K C -0.767 175.851 176.600 0.030 0.000 0.966 234 K CA -0.305 56.007 56.287 0.041 0.000 0.827 234 K CB 1.356 33.893 32.500 0.062 0.000 1.178 234 K HN 0.591 nan 8.250 nan 0.000 0.437 235 T N -0.135 114.419 114.554 -0.001 0.000 2.824 235 T HA 0.843 5.193 4.350 -0.001 0.000 0.277 235 T C 0.365 175.031 174.700 -0.056 0.000 0.975 235 T CA -0.545 61.537 62.100 -0.029 0.000 0.966 235 T CB 1.471 70.298 68.868 -0.068 0.000 1.054 235 T HN 0.616 nan 8.240 nan 0.000 0.533 236 G N -1.198 107.535 108.800 -0.113 0.000 2.755 236 G HA2 0.675 4.635 3.960 -0.001 0.000 0.297 236 G HA3 0.675 4.635 3.960 -0.001 0.000 0.297 236 G C -1.652 173.056 174.900 -0.320 0.000 1.441 236 G CA -0.500 44.498 45.100 -0.171 0.000 0.964 236 G HN 1.096 nan 8.290 nan 0.000 0.540 237 A N -0.037 122.490 122.820 -0.487 0.000 2.488 237 A HA 0.885 5.205 4.320 -0.001 0.000 0.295 237 A C -0.098 177.200 177.584 -0.476 0.000 1.045 237 A CA -0.083 51.446 52.037 -0.848 0.000 0.703 237 A CB 0.641 18.433 19.000 -2.012 0.000 1.271 237 A HN 2.422 nan 8.150 nan 0.000 0.400 241 Y N 0.772 121.099 120.300 0.046 0.000 3.929 241 Y HA -0.096 4.453 4.550 -0.001 0.000 0.225 241 Y C 1.374 177.298 175.900 0.040 0.000 1.200 241 Y CA 1.406 59.514 58.100 0.013 0.000 1.791 241 Y CB -1.657 36.793 38.460 -0.016 0.000 1.561 241 Y HN 0.876 nan 8.280 nan 0.000 0.657 242 G N -0.381 108.518 108.800 0.165 0.000 2.269 242 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.277 242 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.277 242 G C 0.274 175.403 174.900 0.382 0.000 1.008 242 G CA 0.596 45.858 45.100 0.269 0.000 0.774 242 G HN 0.589 nan 8.290 nan 0.000 0.511 243 T N 1.668 116.408 114.554 0.311 0.000 2.793 243 T HA 0.431 4.780 4.350 -0.001 0.000 0.289 243 T C 0.505 175.288 174.700 0.137 0.000 0.956 243 T CA 1.094 63.304 62.100 0.184 0.000 1.177 243 T CB 0.735 69.669 68.868 0.110 0.000 0.897 243 T HN 0.330 nan 8.240 nan 0.000 0.533 244 T N 5.713 120.374 114.554 0.178 0.000 2.847 244 T HA 0.474 4.824 4.350 -0.001 0.000 0.291 244 T C -0.210 174.554 174.700 0.106 0.000 0.998 244 T CA -1.032 61.114 62.100 0.076 0.000 0.967 244 T CB 0.884 69.877 68.868 0.208 0.000 0.954 244 T HN 0.424 nan 8.240 nan 0.000 0.441 245 N N 1.959 120.671 118.700 0.020 0.000 2.469 245 N HA 0.769 5.508 4.740 -0.001 0.000 0.286 245 N C -1.444 174.122 175.510 0.094 0.000 1.275 245 N CA -0.681 52.455 53.050 0.143 0.000 0.790 245 N CB 2.091 40.662 38.487 0.140 0.000 1.446 245 N HN 0.624 nan 8.380 nan 0.000 0.501 246 D N 0.059 120.545 120.400 0.143 0.000 2.747 246 D HA 0.367 5.006 4.640 -0.001 0.000 0.218 246 D C -1.464 174.847 176.300 0.020 0.000 1.230 246 D CA -0.455 53.580 54.000 0.057 0.000 0.774 246 D CB 1.045 41.852 40.800 0.013 0.000 1.667 246 D HN 0.494 nan 8.370 nan 0.000 0.499 247 I N -0.109 120.471 120.570 0.017 0.000 2.533 247 I HA 0.996 5.165 4.170 -0.001 0.000 0.290 247 I C -1.158 174.950 176.117 -0.016 0.000 1.056 247 I CA -0.754 60.527 61.300 -0.031 0.000 1.057 247 I CB 1.904 39.901 38.000 -0.005 0.000 1.240 247 I HN 0.438 nan 8.210 nan 0.000 0.423 248 A N 4.909 127.701 122.820 -0.046 0.000 2.587 248 A HA 0.825 5.145 4.320 -0.001 0.000 0.293 248 A C -1.433 176.088 177.584 -0.105 0.000 1.087 248 A CA -0.681 51.332 52.037 -0.040 0.000 0.692 248 A CB 2.105 21.095 19.000 -0.017 0.000 1.291 248 A HN 0.564 nan 8.150 nan 0.000 0.407 249 V N 1.893 121.721 119.914 -0.143 0.000 2.384 249 V HA 0.468 4.587 4.120 -0.001 0.000 0.287 249 V C -0.548 175.265 176.094 -0.470 0.000 1.020 249 V CA -0.063 62.014 62.300 -0.372 0.000 0.850 249 V CB 0.912 32.467 31.823 -0.447 0.000 0.987 249 V HN 0.634 nan 8.190 nan 0.000 0.436 250 I N 4.027 124.288 120.570 -0.515 0.000 2.433 250 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 250 I C -0.744 175.072 176.117 -0.501 0.000 1.001 250 I CA -0.383 60.728 61.300 -0.315 0.000 1.119 250 I CB 1.929 39.871 38.000 -0.098 0.000 1.289 250 I HN 0.512 nan 8.210 nan 0.000 0.438 251 W N 8.040 129.240 121.300 -0.167 0.000 2.322 251 W HA 0.321 4.980 4.660 -0.001 0.000 0.321 251 W C -2.440 173.767 176.519 -0.520 0.000 0.991 251 W CA -1.504 55.683 57.345 -0.264 0.000 1.448 251 W CB 1.400 30.766 29.460 -0.156 0.000 1.239 251 W HN 0.195 nan 8.180 nan 0.000 0.399 255 D N 0.829 121.209 120.400 -0.034 0.000 2.388 255 D HA 0.194 4.833 4.640 -0.001 0.000 0.221 255 D C 0.252 176.534 176.300 -0.031 0.000 1.133 255 D CA -0.112 53.877 54.000 -0.018 0.000 0.831 255 D CB 0.181 40.981 40.800 0.000 0.000 0.962 255 D HN -0.065 nan 8.370 nan 0.000 0.502 256 R N 0.447 120.898 120.500 -0.082 0.000 2.546 256 R HA 0.658 4.998 4.340 -0.001 0.000 0.266 256 R C 0.132 176.381 176.300 -0.086 0.000 1.086 256 R CA -0.408 55.635 56.100 -0.094 0.000 1.160 256 R CB 0.725 30.936 30.300 -0.149 0.000 1.138 256 R HN 0.115 nan 8.270 nan 0.000 0.567 257 A N 3.060 125.831 122.820 -0.083 0.000 2.511 257 A HA 0.229 4.549 4.320 -0.001 0.000 0.242 257 A C -2.084 175.399 177.584 -0.169 0.000 1.069 257 A CA -0.953 51.035 52.037 -0.081 0.000 0.763 257 A CB -0.430 18.526 19.000 -0.073 0.000 1.001 257 A HN 0.440 nan 8.150 nan 0.000 0.498 258 P HA 0.217 nan 4.420 nan 0.000 0.266 258 P C -0.802 176.270 177.300 -0.380 0.000 1.193 258 P CA 0.330 63.137 63.100 -0.488 0.000 0.770 258 P CB 0.330 31.623 31.700 -0.679 0.000 0.836 259 L N 1.646 122.617 121.223 -0.419 0.000 2.342 259 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 259 L C -0.470 176.230 176.870 -0.284 0.000 1.008 259 L CA -1.146 53.528 54.840 -0.277 0.000 0.818 259 L CB 2.024 43.959 42.059 -0.207 0.000 1.296 259 L HN 0.032 nan 8.230 nan 0.000 0.427 260 V N 3.712 123.505 119.914 -0.201 0.000 2.409 260 V HA 0.470 4.590 4.120 -0.001 0.000 0.291 260 V C -0.622 175.393 176.094 -0.131 0.000 1.020 260 V CA -0.468 61.726 62.300 -0.176 0.000 0.848 260 V CB 1.974 33.708 31.823 -0.149 0.000 0.990 260 V HN 0.445 nan 8.190 nan 0.000 0.430 261 L N 6.507 127.657 121.223 -0.123 0.000 2.385 261 L HA 0.820 5.159 4.340 -0.001 0.000 0.273 261 L C -0.941 175.848 176.870 -0.136 0.000 0.990 261 L CA -0.190 54.584 54.840 -0.110 0.000 0.821 261 L CB 2.181 44.192 42.059 -0.079 0.000 1.279 261 L HN 0.395 nan 8.230 nan 0.000 0.412 262 V N 3.225 123.027 119.914 -0.187 0.000 2.444 262 V HA 0.647 4.767 4.120 -0.001 0.000 0.294 262 V C -0.379 175.513 176.094 -0.336 0.000 1.022 262 V CA -0.231 61.880 62.300 -0.316 0.000 0.850 262 V CB 2.019 33.567 31.823 -0.459 0.000 0.992 262 V HN 0.873 nan 8.190 nan 0.000 0.426 263 T N 1.918 116.301 114.554 -0.285 0.000 2.833 263 T HA 0.683 5.032 4.350 -0.001 0.000 0.297 263 T C -1.157 173.515 174.700 -0.047 0.000 1.015 263 T CA -0.604 61.393 62.100 -0.171 0.000 0.963 263 T CB 0.795 69.616 68.868 -0.078 0.000 0.955 263 T HN 0.273 nan 8.240 nan 0.000 0.449 264 Y N 2.511 122.675 120.300 -0.227 0.000 2.377 264 Y HA 0.786 5.336 4.550 -0.001 0.000 0.339 264 Y C -0.688 175.135 175.900 -0.129 0.000 1.011 264 Y CA -2.420 55.499 58.100 -0.300 0.000 1.093 264 Y CB 1.892 39.904 38.460 -0.748 0.000 1.201 264 Y HN 0.817 nan 8.280 nan 0.000 0.455 265 F N 1.368 121.363 119.950 0.074 0.000 2.596 265 F HA 0.609 5.135 4.527 -0.001 0.000 0.311 265 F C -0.897 175.038 175.800 0.224 0.000 1.116 265 F CA -0.402 57.694 58.000 0.160 0.000 0.957 265 F CB 2.088 41.153 39.000 0.108 0.000 1.250 265 F HN 0.393 nan 8.300 nan 0.000 0.444 266 T N 4.314 118.579 114.554 -0.482 0.000 2.883 266 T HA 0.575 4.925 4.350 -0.001 0.000 0.301 266 T C -1.445 172.916 174.700 -0.564 0.000 1.158 266 T CA -0.362 61.539 62.100 -0.332 0.000 1.007 266 T CB 1.814 70.663 68.868 -0.031 0.000 1.186 266 T HN 0.755 nan 8.240 nan 0.000 0.499 267 Q N 1.617 121.274 119.800 -0.238 0.000 2.445 267 Q HA 0.405 4.744 4.340 -0.001 0.000 0.281 267 Q C -1.915 174.112 176.000 0.044 0.000 1.101 267 Q CA -2.162 53.559 55.803 -0.135 0.000 0.833 267 Q CB 1.879 30.585 28.738 -0.053 0.000 1.416 267 Q HN 0.316 nan 8.270 nan 0.000 0.451 268 P HA -0.118 nan 4.420 nan 0.000 0.219 268 P C -0.643 176.763 177.300 0.177 0.000 1.150 268 P CA 1.079 64.240 63.100 0.100 0.000 0.814 268 P CB 0.378 32.108 31.700 0.050 0.000 0.787 269 Q N -0.282 119.569 119.800 0.086 0.000 2.267 269 Q HA 0.138 4.478 4.340 -0.001 0.000 0.255 269 Q C 1.287 177.142 176.000 -0.242 0.000 0.923 269 Q CA -0.192 55.595 55.803 -0.027 0.000 0.925 269 Q CB 0.362 29.070 28.738 -0.049 0.000 1.195 269 Q HN -0.014 nan 8.270 nan 0.000 0.417 270 Q N 2.064 121.527 119.800 -0.562 0.000 2.124 270 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 270 Q C -0.036 175.625 176.000 -0.565 0.000 0.977 270 Q CA 1.772 56.880 55.803 -1.159 0.000 0.850 270 Q CB 0.287 28.509 28.738 -0.860 0.000 0.901 270 Q HN 0.857 nan 8.270 nan 0.000 0.429 271 D N -0.795 119.409 120.400 -0.327 0.000 2.427 271 D HA 0.206 4.846 4.640 -0.001 0.000 0.224 271 D C -0.124 176.055 176.300 -0.201 0.000 1.157 271 D CA 0.020 53.878 54.000 -0.237 0.000 0.828 271 D CB -0.354 40.335 40.800 -0.184 0.000 0.974 271 D HN 0.186 nan 8.370 nan 0.000 0.498 272 A N 0.940 123.662 122.820 -0.165 0.000 2.483 272 A HA 0.221 4.541 4.320 -0.001 0.000 0.238 272 A C 0.681 178.171 177.584 -0.157 0.000 1.070 272 A CA -0.155 51.823 52.037 -0.098 0.000 0.770 272 A CB 0.502 19.494 19.000 -0.013 0.000 1.008 272 A HN 0.007 nan 8.150 nan 0.000 0.497 273 K N 1.148 121.469 120.400 -0.130 0.000 2.154 273 K HA 0.145 4.465 4.320 -0.001 0.000 0.264 273 K C -0.198 176.389 176.600 -0.022 0.000 1.008 273 K CA -0.264 55.895 56.287 -0.214 0.000 0.937 273 K CB 0.407 32.829 32.500 -0.129 0.000 1.002 273 K HN 0.718 nan 8.250 nan 0.000 0.469 274 W N 1.690 123.015 121.300 0.042 0.000 2.158 274 W HA 0.087 4.747 4.660 -0.001 0.000 0.339 274 W C 0.719 177.287 176.519 0.081 0.000 1.294 274 W CA -0.230 57.158 57.345 0.072 0.000 1.231 274 W CB -0.031 29.449 29.460 0.034 0.000 1.143 274 W HN 0.155 nan 8.180 nan 0.000 0.571 275 R N 2.453 123.169 120.500 0.360 0.000 2.868 275 R HA 0.131 4.470 4.340 -0.001 0.000 0.289 275 R C 1.024 177.365 176.300 0.069 0.000 1.443 275 R CA -0.472 55.731 56.100 0.172 0.000 1.651 275 R CB 0.297 30.672 30.300 0.125 0.000 1.242 275 R HN 0.519 nan 8.270 nan 0.000 0.621 276 K N 0.601 121.049 120.400 0.079 0.000 2.147 276 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 276 K C 1.238 177.821 176.600 -0.029 0.000 1.049 276 K CA 1.706 58.006 56.287 0.021 0.000 0.936 276 K CB 0.244 32.760 32.500 0.026 0.000 0.722 276 K HN 0.384 nan 8.250 nan 0.000 0.446 277 D N 0.801 121.181 120.400 -0.032 0.000 2.218 277 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 277 D C 1.734 177.967 176.300 -0.113 0.000 0.976 277 D CA 0.900 54.865 54.000 -0.059 0.000 0.853 277 D CB -0.334 40.440 40.800 -0.044 0.000 0.939 277 D HN 0.009 nan 8.370 nan 0.000 0.481 278 V N 1.019 120.825 119.914 -0.181 0.000 2.453 278 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 278 V C 2.757 178.711 176.094 -0.233 0.000 1.048 278 V CA 0.926 63.042 62.300 -0.306 0.000 1.049 278 V CB -0.428 30.987 31.823 -0.681 0.000 0.672 278 V HN 0.210 nan 8.190 nan 0.000 0.457 279 L N 0.129 121.258 121.223 -0.157 0.000 2.093 279 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 279 L C 2.739 179.559 176.870 -0.084 0.000 1.085 279 L CA 1.421 56.203 54.840 -0.096 0.000 0.755 279 L CB -0.880 41.153 42.059 -0.044 0.000 0.904 279 L HN 0.351 nan 8.230 nan 0.000 0.435 280 A N 0.364 123.137 122.820 -0.078 0.000 1.898 280 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 280 A C 2.560 180.097 177.584 -0.079 0.000 1.181 280 A CA 1.657 53.654 52.037 -0.067 0.000 0.620 280 A CB -0.571 18.395 19.000 -0.058 0.000 0.819 280 A HN 0.380 nan 8.150 nan 0.000 0.442 281 A N -0.111 122.651 122.820 -0.095 0.000 1.898 281 A HA 0.195 4.515 4.320 -0.001 0.000 0.216 281 A C 2.504 180.028 177.584 -0.101 0.000 1.181 281 A CA 1.973 53.951 52.037 -0.098 0.000 0.620 281 A CB -1.016 17.917 19.000 -0.112 0.000 0.819 281 A HN 1.038 nan 8.150 nan 0.000 0.442 282 A N -0.085 122.665 122.820 -0.116 0.000 1.902 282 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 282 A C 2.489 180.025 177.584 -0.081 0.000 1.181 282 A CA 2.145 54.114 52.037 -0.113 0.000 0.623 282 A CB -0.973 17.954 19.000 -0.121 0.000 0.818 282 A HN 1.038 nan 8.150 nan 0.000 0.443 283 A N -0.240 122.539 122.820 -0.069 0.000 1.898 283 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 283 A C 2.135 179.694 177.584 -0.042 0.000 1.181 283 A CA 1.959 53.969 52.037 -0.045 0.000 0.620 283 A CB -0.467 18.510 19.000 -0.039 0.000 0.819 283 A HN 0.559 nan 8.150 nan 0.000 0.442 284 K N -0.267 120.095 120.400 -0.062 0.000 2.063 284 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 284 K C 1.821 178.391 176.600 -0.050 0.000 1.048 284 K CA 1.702 57.948 56.287 -0.069 0.000 0.928 284 K CB -0.314 32.140 32.500 -0.076 0.000 0.713 284 K HN 0.515 nan 8.250 nan 0.000 0.442 285 I N 0.937 121.476 120.570 -0.052 0.000 2.202 285 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 285 I C 2.216 178.318 176.117 -0.025 0.000 1.091 285 I CA 1.217 62.490 61.300 -0.044 0.000 1.368 285 I CB -0.149 37.812 38.000 -0.065 0.000 1.058 285 I HN 0.130 nan 8.210 nan 0.000 0.410 286 V N -2.132 117.768 119.914 -0.023 0.000 3.129 286 V HA -0.034 4.086 4.120 -0.001 0.000 0.259 286 V C 1.907 178.016 176.094 0.025 0.000 1.116 286 V CA 1.537 63.834 62.300 -0.005 0.000 1.127 286 V CB -1.052 30.762 31.823 -0.014 0.000 0.742 286 V HN 0.555 nan 8.190 nan 0.000 0.474 287 T N -3.092 111.491 114.554 0.047 0.000 3.069 287 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 287 T C 0.698 175.486 174.700 0.147 0.000 1.053 287 T CA -0.143 62.035 62.100 0.129 0.000 0.964 287 T CB -0.152 68.855 68.868 0.231 0.000 1.005 287 T HN 0.485 nan 8.240 nan 0.000 0.532 288 E N 1.788 122.028 120.200 0.065 0.000 2.417 288 E HA 0.278 4.627 4.350 -0.001 0.000 0.261 288 E C 1.322 177.971 176.600 0.082 0.000 1.000 288 E CA 1.166 57.597 56.400 0.052 0.000 0.919 288 E CB 0.210 29.919 29.700 0.015 0.000 0.955 288 E HN 0.628 nan 8.360 nan 0.000 0.455 289 G N 4.242 113.106 108.800 0.107 0.000 2.162 289 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 289 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 289 G C 0.315 175.290 174.900 0.125 0.000 0.976 289 G CA 0.561 45.724 45.100 0.104 0.000 0.655 289 G HN 0.465 nan 8.290 nan 0.000 0.533 290 K N 0.000 120.516 120.400 0.194 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.356 56.287 0.115 0.000 0.838 290 K CB 0.000 32.554 32.500 0.090 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543