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 3nzj_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.059 176.000 0.098 0.000 1.003 -9 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 -9 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 -8 F N 3.206 123.133 119.950 -0.038 0.000 2.506 -8 F HA 0.283 4.810 4.527 -0.000 0.000 0.371 -8 F C 0.050 175.810 175.800 -0.066 0.000 1.078 -8 F CA 0.254 58.228 58.000 -0.044 0.000 1.195 -8 F CB 0.279 39.253 39.000 -0.044 0.000 1.099 -8 F HN 0.478 nan 8.300 nan 0.000 0.548 -7 N N 8.179 126.448 118.700 -0.718 0.000 2.444 -7 N HA 0.308 5.048 4.740 -0.000 0.000 0.262 -7 N C -1.842 172.954 175.510 -1.190 0.000 0.974 -7 N CA -1.864 50.772 53.050 -0.691 0.000 0.933 -7 N CB 1.441 39.717 38.487 -0.352 0.000 1.137 -7 N HN 0.382 nan 8.380 nan 0.000 0.498 -6 P HA -0.054 nan 4.420 nan 0.000 0.233 -6 P C -0.715 176.080 177.300 -0.841 0.000 1.167 -6 P CA 0.800 63.363 63.100 -0.895 0.000 0.770 -6 P CB 0.127 31.497 31.700 -0.550 0.000 0.837 -5 Y N -0.300 119.612 120.300 -0.647 0.000 2.528 -5 Y HA 0.660 5.210 4.550 -0.000 0.000 0.335 -5 Y C 1.190 176.609 175.900 -0.801 0.000 1.093 -5 Y CA -0.785 56.725 58.100 -0.984 0.000 1.134 -5 Y CB 2.010 40.029 38.460 -0.735 0.000 1.253 -5 Y HN -0.152 nan 8.280 nan 0.000 0.478 -4 G N 0.025 108.386 108.800 -0.732 0.000 2.708 -4 G HA2 0.424 4.384 3.960 -0.000 0.000 0.289 -4 G HA3 0.424 4.384 3.960 -0.000 0.000 0.289 -4 G C -2.279 172.738 174.900 0.195 0.000 1.416 -4 G CA -0.628 44.417 45.100 -0.092 0.000 0.829 -4 G HN 0.426 nan 8.290 nan 0.000 0.480 -3 D N -1.160 119.367 120.400 0.211 0.000 2.549 -3 D HA 0.320 4.960 4.640 -0.000 0.000 0.251 -3 D C -0.149 176.256 176.300 0.176 0.000 1.153 -3 D CA -0.638 53.488 54.000 0.211 0.000 0.861 -3 D CB 1.391 42.269 40.800 0.129 0.000 1.207 -3 D HN 0.204 nan 8.370 nan 0.000 0.543 -2 N N 1.969 120.779 118.700 0.183 0.000 2.235 -2 N HA 0.402 5.142 4.740 -0.000 0.000 0.209 -2 N C 0.685 176.240 175.510 0.075 0.000 1.122 -2 N CA 0.148 53.272 53.050 0.123 0.000 0.845 -2 N CB 0.999 39.556 38.487 0.117 0.000 1.004 -2 N HN 0.638 nan 8.380 nan 0.000 0.499 2 T N 0.791 115.352 114.554 0.012 0.000 2.910 2 T HA 0.045 4.394 4.350 -0.000 0.000 0.397 2 T C -1.051 173.719 174.700 0.116 0.000 1.591 2 T CA -0.538 61.550 62.100 -0.019 0.000 1.026 2 T CB -0.165 68.618 68.868 -0.141 0.000 1.834 2 T HN 0.388 nan 8.240 nan 0.000 0.479 3 I N 0.046 120.643 120.570 0.045 0.000 2.828 3 I HA 0.972 5.141 4.170 -0.000 0.000 0.302 3 I C -1.688 174.483 176.117 0.091 0.000 1.101 3 I CA -1.393 59.977 61.300 0.116 0.000 1.031 3 I CB 2.098 40.097 38.000 -0.001 0.000 1.231 3 I HN 0.670 nan 8.210 nan 0.000 0.427 4 L N 3.445 124.773 121.223 0.175 0.000 2.464 4 L HA 0.881 5.221 4.340 -0.000 0.000 0.266 4 L C -0.712 176.219 176.870 0.102 0.000 0.965 4 L CA 0.061 54.980 54.840 0.132 0.000 0.833 4 L CB 1.848 44.056 42.059 0.248 0.000 1.296 4 L HN 0.914 nan 8.230 nan 0.000 0.405 5 G N 5.694 114.527 108.800 0.054 0.000 2.544 5 G HA2 0.699 4.659 3.960 -0.000 0.000 0.313 5 G HA3 0.699 4.659 3.960 -0.000 0.000 0.313 5 G C -1.334 173.584 174.900 0.030 0.000 1.316 5 G CA -0.355 44.773 45.100 0.047 0.000 0.944 5 G HN 0.559 nan 8.290 nan 0.000 0.489 6 I N 1.503 122.096 120.570 0.038 0.000 2.533 6 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 6 I C 0.190 176.275 176.117 -0.054 0.000 1.056 6 I CA -1.032 60.275 61.300 0.012 0.000 1.057 6 I CB 2.418 40.453 38.000 0.058 0.000 1.240 6 I HN 0.559 nan 8.210 nan 0.000 0.423 7 A N 4.529 127.272 122.820 -0.127 0.000 2.276 7 A HA 0.800 5.120 4.320 -0.000 0.000 0.316 7 A C 0.199 177.476 177.584 -0.512 0.000 1.229 7 A CA -0.314 51.546 52.037 -0.294 0.000 0.851 7 A CB 0.777 19.628 19.000 -0.250 0.000 1.165 7 A HN 0.847 nan 8.150 nan 0.000 0.513 8 G N 0.521 108.705 108.800 -1.027 0.000 2.557 8 G HA2 0.486 4.446 3.960 -0.000 0.000 0.302 8 G HA3 0.486 4.446 3.960 -0.000 0.000 0.302 8 G C -0.206 174.148 174.900 -0.911 0.000 1.311 8 G CA -0.579 43.709 45.100 -1.353 0.000 1.030 8 G HN 0.827 nan 8.290 nan 0.000 0.509 9 E N -0.029 119.828 120.200 -0.572 0.000 2.415 9 E HA 0.351 4.701 4.350 -0.000 0.000 0.263 9 E C 1.187 177.679 176.600 -0.180 0.000 0.995 9 E CA 0.360 56.556 56.400 -0.339 0.000 0.915 9 E CB -0.031 29.597 29.700 -0.120 0.000 0.951 9 E HN 0.863 nan 8.360 nan 0.000 0.449 10 G N 3.424 112.231 108.800 0.013 0.000 3.603 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.442 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.442 10 G C -0.102 174.795 174.900 -0.006 0.000 1.051 10 G CA 0.381 45.488 45.100 0.012 0.000 1.221 10 G HN 0.597 nan 8.290 nan 0.000 0.467 11 F N -0.035 119.900 119.950 -0.026 0.000 2.410 11 F HA 0.880 5.407 4.527 -0.000 0.000 0.324 11 F C 0.283 176.079 175.800 -0.006 0.000 1.093 11 F CA -0.755 57.243 58.000 -0.003 0.000 1.028 11 F CB 1.417 40.424 39.000 0.012 0.000 1.309 11 F HN 1.114 nan 8.300 nan 0.000 0.499 12 A N 0.570 123.471 122.820 0.134 0.000 2.604 12 A HA 0.630 4.950 4.320 -0.000 0.000 0.295 12 A C -0.314 177.389 177.584 0.197 0.000 1.067 12 A CA -0.057 51.990 52.037 0.017 0.000 0.683 12 A CB 1.229 20.215 19.000 -0.023 0.000 1.281 12 A HN 1.717 nan 8.150 nan 0.000 0.407 13 V N -0.609 119.399 119.914 0.157 0.000 3.141 13 V HA 0.260 4.380 4.120 -0.000 0.000 0.225 13 V C 1.765 177.918 176.094 0.098 0.000 1.352 13 V CA 1.398 63.791 62.300 0.154 0.000 1.316 13 V CB -1.108 30.829 31.823 0.190 0.000 1.126 13 V HN 1.051 nan 8.190 nan 0.000 0.493 14 K N 1.830 122.322 120.400 0.153 0.000 2.859 14 K HA -0.299 4.021 4.320 -0.000 0.000 0.200 14 K C 0.653 177.298 176.600 0.075 0.000 0.923 14 K CA 2.623 58.975 56.287 0.110 0.000 0.831 14 K CB -0.554 31.975 32.500 0.048 0.000 1.414 14 K HN 1.904 nan 8.250 nan 0.000 0.535 15 A N -3.067 119.781 122.820 0.047 0.000 2.464 15 A HA 0.417 4.737 4.320 -0.000 0.000 0.656 15 A C -0.287 177.294 177.584 -0.005 0.000 0.273 15 A CA -0.290 51.731 52.037 -0.028 0.000 0.184 15 A CB -0.897 18.061 19.000 -0.071 0.000 3.757 15 A HN 0.779 nan 8.150 nan 0.000 0.531 16 G N 0.724 109.432 108.800 -0.153 0.000 2.733 16 G HA2 0.679 4.639 3.960 -0.000 0.000 0.297 16 G HA3 0.679 4.639 3.960 -0.000 0.000 0.297 16 G C -1.083 173.734 174.900 -0.137 0.000 1.452 16 G CA 0.326 45.406 45.100 -0.033 0.000 0.940 16 G HN 1.670 nan 8.290 nan 0.000 0.547 17 D N -0.116 120.318 120.400 0.057 0.000 2.360 17 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 17 D C 1.281 177.593 176.300 0.020 0.000 1.184 17 D CA 0.261 54.285 54.000 0.040 0.000 0.930 17 D CB 1.244 42.162 40.800 0.197 0.000 1.161 17 D HN 0.508 nan 8.370 nan 0.000 0.447 18 T N -2.976 111.612 114.554 0.056 0.000 3.105 18 T HA 0.076 4.426 4.350 -0.000 0.000 0.253 18 T C 0.831 175.543 174.700 0.021 0.000 1.047 18 T CA -0.587 61.517 62.100 0.007 0.000 0.944 18 T CB -0.017 68.905 68.868 0.090 0.000 1.016 18 T HN 0.469 nan 8.240 nan 0.000 0.544 19 R N 1.861 122.398 120.500 0.061 0.000 2.390 19 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 19 R C -0.750 175.576 176.300 0.043 0.000 1.070 19 R CA -0.446 55.694 56.100 0.066 0.000 1.014 19 R CB 0.378 30.730 30.300 0.087 0.000 1.007 19 R HN 0.217 nan 8.270 nan 0.000 0.466 20 N N 4.688 123.414 118.700 0.044 0.000 2.354 20 N HA 0.310 5.050 4.740 -0.000 0.000 0.287 20 N C -1.234 174.311 175.510 0.057 0.000 1.016 20 N CA -0.548 52.527 53.050 0.041 0.000 0.871 20 N CB 1.270 39.774 38.487 0.028 0.000 1.299 20 N HN 0.576 nan 8.380 nan 0.000 0.482 21 I N -0.570 120.037 120.570 0.062 0.000 3.145 21 I HA 0.660 4.830 4.170 -0.000 0.000 0.313 21 I C -0.699 175.459 176.117 0.069 0.000 1.122 21 I CA -0.515 60.825 61.300 0.066 0.000 0.987 21 I CB 2.127 40.164 38.000 0.062 0.000 1.236 21 I HN 0.234 nan 8.210 nan 0.000 0.453 22 T N 2.614 117.205 114.554 0.063 0.000 3.050 22 T HA 0.405 4.755 4.350 -0.000 0.000 0.310 22 T C -0.660 174.059 174.700 0.031 0.000 0.978 22 T CA -0.061 62.076 62.100 0.061 0.000 1.013 22 T CB 0.529 69.445 68.868 0.080 0.000 1.000 22 T HN 0.896 nan 8.240 nan 0.000 0.447 23 D N 1.568 121.952 120.400 -0.026 0.000 4.134 23 D HA -0.234 4.406 4.640 -0.000 0.000 0.141 23 D C 0.433 176.590 176.300 -0.237 0.000 0.779 23 D CA 1.845 55.768 54.000 -0.128 0.000 1.126 23 D CB -0.729 40.069 40.800 -0.003 0.000 0.523 23 D HN 0.732 nan 8.370 nan 0.000 0.513 24 Y N 0.462 120.792 120.300 0.050 0.000 2.584 24 Y HA 0.411 4.961 4.550 -0.000 0.000 0.254 24 Y C 0.761 176.689 175.900 0.047 0.000 1.177 24 Y CA -0.015 58.112 58.100 0.045 0.000 1.216 24 Y CB 1.060 39.540 38.460 0.034 0.000 1.172 24 Y HN -0.097 nan 8.280 nan 0.000 0.529 25 S N 0.211 116.005 115.700 0.157 0.000 2.621 25 S HA 0.548 5.018 4.470 -0.000 0.000 0.302 25 S C -0.668 173.989 174.600 0.096 0.000 1.093 25 S CA -0.495 57.777 58.200 0.120 0.000 1.017 25 S CB 1.216 64.476 63.200 0.101 0.000 1.077 25 S HN 0.019 nan 8.310 nan 0.000 0.517 26 I N 3.229 123.851 120.570 0.088 0.000 2.331 26 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 26 I C 0.994 177.154 176.117 0.072 0.000 0.998 26 I CA -0.133 61.215 61.300 0.079 0.000 1.267 26 I CB 1.209 39.256 38.000 0.080 0.000 1.386 26 I HN 0.548 nan 8.210 nan 0.000 0.476 27 N N 2.455 121.195 118.700 0.068 0.000 2.336 27 N HA 0.047 4.787 4.740 -0.000 0.000 0.177 27 N C 0.217 175.762 175.510 0.058 0.000 1.018 27 N CA 0.459 53.546 53.050 0.062 0.000 0.878 27 N CB 0.384 38.907 38.487 0.060 0.000 0.997 27 N HN 0.556 nan 8.380 nan 0.000 0.433 28 S N -0.986 114.750 115.700 0.060 0.000 2.535 28 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 28 S C -0.061 174.586 174.600 0.079 0.000 1.149 28 S CA -0.680 57.559 58.200 0.065 0.000 0.888 28 S CB 1.357 64.586 63.200 0.048 0.000 1.110 28 S HN 0.021 nan 8.310 nan 0.000 0.463 29 R N 1.301 121.866 120.500 0.107 0.000 2.254 29 R HA 0.143 4.483 4.340 -0.000 0.000 0.195 29 R C -0.592 175.833 176.300 0.209 0.000 0.957 29 R CA 0.477 56.661 56.100 0.140 0.000 1.024 29 R CB 0.255 30.637 30.300 0.138 0.000 0.952 29 R HN 0.593 nan 8.270 nan 0.000 0.484 30 Y N 1.032 121.355 120.300 0.038 0.000 2.475 30 Y HA 0.268 4.818 4.550 -0.000 0.000 0.343 30 Y C -1.491 174.409 175.900 0.001 0.000 1.068 30 Y CA -1.312 56.796 58.100 0.014 0.000 1.307 30 Y CB 0.983 39.420 38.460 -0.038 0.000 1.097 30 Y HN -0.191 nan 8.280 nan 0.000 0.530 31 E N 7.139 127.104 120.200 -0.391 0.000 2.460 31 E HA 0.476 4.826 4.350 -0.000 0.000 0.249 31 E C -2.937 173.435 176.600 -0.380 0.000 0.962 31 E CA -2.521 53.691 56.400 -0.313 0.000 0.787 31 E CB 1.165 30.800 29.700 -0.108 0.000 1.341 31 E HN 0.291 nan 8.360 nan 0.000 0.407 32 P HA -0.040 nan 4.420 nan 0.000 0.261 32 P C -0.288 176.759 177.300 -0.423 0.000 1.165 32 P CA 0.405 63.214 63.100 -0.484 0.000 0.759 32 P CB 0.701 32.167 31.700 -0.391 0.000 0.772 33 K N 1.722 121.818 120.400 -0.507 0.000 2.450 33 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 33 K C -0.504 175.752 176.600 -0.573 0.000 1.148 33 K CA 0.133 56.186 56.287 -0.390 0.000 1.014 33 K CB 0.799 33.199 32.500 -0.167 0.000 0.966 33 K HN 0.181 nan 8.250 nan 0.000 0.566 34 V N 2.464 121.921 119.914 -0.762 0.000 2.459 34 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 34 V C -1.003 174.637 176.094 -0.758 0.000 1.029 34 V CA -0.685 61.298 62.300 -0.528 0.000 0.874 34 V CB 1.087 32.763 31.823 -0.245 0.000 0.985 34 V HN 0.028 nan 8.190 nan 0.000 0.438 35 F N 1.522 121.468 119.950 -0.005 0.000 2.563 35 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 35 F C 0.007 175.822 175.800 0.025 0.000 1.076 35 F CA -0.976 57.027 58.000 0.004 0.000 0.921 35 F CB 1.546 40.544 39.000 -0.004 0.000 1.209 35 F HN 0.410 nan 8.300 nan 0.000 0.462 36 D N 1.044 121.573 120.400 0.215 0.000 2.316 36 D HA 0.196 4.836 4.640 -0.000 0.000 0.245 36 D C 0.063 176.446 176.300 0.137 0.000 1.171 36 D CA -0.126 53.958 54.000 0.139 0.000 0.856 36 D CB 1.101 41.958 40.800 0.096 0.000 1.090 36 D HN 0.586 nan 8.370 nan 0.000 0.476 37 C N 3.301 122.680 119.300 0.132 0.000 2.906 37 C HA 0.639 5.099 4.460 -0.000 0.000 0.274 37 C C 1.092 176.081 174.990 -0.001 0.000 1.257 37 C CA 0.234 59.301 59.018 0.082 0.000 1.695 37 C CB -1.217 26.644 27.740 0.202 0.000 1.958 37 C HN 0.878 nan 8.230 nan 0.000 0.619 38 G N 0.901 109.720 108.800 0.031 0.000 2.663 38 G HA2 0.106 4.066 3.960 -0.000 0.000 0.686 38 G HA3 0.106 4.066 3.960 -0.000 0.000 0.686 38 G C -0.457 174.469 174.900 0.045 0.000 1.288 38 G CA -0.179 44.934 45.100 0.022 0.000 0.836 38 G HN 0.152 nan 8.290 nan 0.000 0.584 39 D N -0.263 120.179 120.400 0.070 0.000 2.882 39 D HA -0.206 4.434 4.640 -0.000 0.000 0.229 39 D C 0.869 177.211 176.300 0.070 0.000 1.167 39 D CA 2.074 56.123 54.000 0.081 0.000 0.759 39 D CB -1.296 39.560 40.800 0.093 0.000 1.088 39 D HN 1.283 nan 8.370 nan 0.000 0.425 40 N N -1.293 117.447 118.700 0.066 0.000 2.780 40 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 40 N C -0.796 174.765 175.510 0.085 0.000 1.102 40 N CA 0.628 53.720 53.050 0.070 0.000 0.697 40 N CB -0.720 37.806 38.487 0.064 0.000 1.028 40 N HN 0.423 nan 8.380 nan 0.000 0.554 41 I N 1.038 121.668 120.570 0.101 0.000 2.465 41 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 41 I C 0.304 176.501 176.117 0.134 0.000 1.014 41 I CA -1.044 60.332 61.300 0.126 0.000 1.093 41 I CB 1.856 39.966 38.000 0.183 0.000 1.267 41 I HN -0.166 nan 8.210 nan 0.000 0.431 42 V N 4.045 124.026 119.914 0.112 0.000 2.581 42 V HA 0.727 4.847 4.120 -0.000 0.000 0.303 42 V C -0.480 175.666 176.094 0.086 0.000 1.041 42 V CA -0.627 61.736 62.300 0.105 0.000 0.907 42 V CB 1.852 33.722 31.823 0.078 0.000 0.994 42 V HN 0.874 nan 8.190 nan 0.000 0.442 43 M N 3.476 123.136 119.600 0.099 0.000 2.550 43 M HA 0.764 5.244 4.480 -0.000 0.000 0.292 43 M C -1.179 175.168 176.300 0.078 0.000 1.221 43 M CA -0.250 55.079 55.300 0.050 0.000 0.873 43 M CB 2.392 34.991 32.600 -0.002 0.000 1.727 43 M HN 0.917 nan 8.290 nan 0.000 0.459 44 S N 2.289 118.003 115.700 0.023 0.000 2.614 44 S HA 0.816 5.286 4.470 -0.000 0.000 0.275 44 S C -1.573 173.022 174.600 -0.009 0.000 1.161 44 S CA -0.458 57.756 58.200 0.024 0.000 0.969 44 S CB 1.594 64.782 63.200 -0.020 0.000 1.059 44 S HN 0.838 nan 8.310 nan 0.000 0.482 45 A N 4.797 127.619 122.820 0.002 0.000 2.399 45 A HA 0.524 4.844 4.320 -0.000 0.000 0.327 45 A C -0.180 177.405 177.584 0.001 0.000 1.367 45 A CA -0.695 51.328 52.037 -0.023 0.000 0.842 45 A CB 0.177 19.130 19.000 -0.078 0.000 1.142 45 A HN 0.754 nan 8.150 nan 0.000 0.495 46 N N 1.941 120.641 118.700 -0.001 0.000 2.473 46 N HA 0.622 5.362 4.740 -0.000 0.000 0.291 46 N C 0.601 176.121 175.510 0.017 0.000 1.083 46 N CA 1.099 54.149 53.050 0.001 0.000 0.951 46 N CB 1.646 40.112 38.487 -0.035 0.000 1.164 46 N HN 0.825 nan 8.380 nan 0.000 0.480 47 G N 2.682 111.502 108.800 0.033 0.000 1.812 47 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.053 47 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.053 47 G C -1.272 173.742 174.900 0.189 0.000 0.844 47 G CA -0.603 44.523 45.100 0.043 0.000 1.151 47 G HN 0.473 nan 8.290 nan 0.000 0.362 48 F N 3.974 123.991 119.950 0.111 0.000 2.405 48 F HA 0.706 5.233 4.527 -0.000 0.000 0.358 48 F C 1.509 177.395 175.800 0.143 0.000 1.151 48 F CA -0.370 57.746 58.000 0.193 0.000 1.161 48 F CB 0.782 39.997 39.000 0.357 0.000 1.245 48 F HN 0.779 nan 8.300 nan 0.000 0.545 49 A N 5.471 128.229 122.820 -0.104 0.000 1.940 49 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 49 A C 2.379 179.733 177.584 -0.384 0.000 1.190 49 A CA 2.265 54.188 52.037 -0.190 0.000 0.647 49 A CB -1.267 17.682 19.000 -0.084 0.000 0.821 49 A HN 0.961 nan 8.150 nan 0.000 0.457 50 A N -0.652 121.675 122.820 -0.821 0.000 1.908 50 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 50 A C 1.839 179.170 177.584 -0.422 0.000 1.181 50 A CA 2.028 53.678 52.037 -0.646 0.000 0.627 50 A CB -0.552 17.980 19.000 -0.781 0.000 0.818 50 A HN 0.475 nan 8.150 nan 0.000 0.445 51 D N -0.654 119.472 120.400 -0.457 0.000 2.149 51 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 51 D C 2.122 178.373 176.300 -0.081 0.000 0.972 51 D CA 1.286 55.306 54.000 0.032 0.000 0.835 51 D CB -0.580 40.473 40.800 0.422 0.000 0.966 51 D HN 0.400 nan 8.370 nan 0.000 0.476 52 G N 0.616 109.351 108.800 -0.109 0.000 2.418 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 52 G C 1.361 176.179 174.900 -0.137 0.000 1.158 52 G CA 0.726 45.765 45.100 -0.102 0.000 0.771 52 G HN 0.138 nan 8.290 nan 0.000 0.545 53 D N 0.888 121.202 120.400 -0.143 0.000 2.117 53 D HA 0.012 4.652 4.640 -0.000 0.000 0.198 53 D C 2.835 179.026 176.300 -0.181 0.000 0.982 53 D CA 1.177 55.079 54.000 -0.163 0.000 0.828 53 D CB -0.468 40.248 40.800 -0.141 0.000 0.967 53 D HN 0.277 nan 8.370 nan 0.000 0.464 54 A N 0.564 123.287 122.820 -0.160 0.000 1.902 54 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 54 A C 2.144 179.583 177.584 -0.242 0.000 1.181 54 A CA 1.080 53.036 52.037 -0.135 0.000 0.623 54 A CB -0.727 18.267 19.000 -0.010 0.000 0.818 54 A HN 0.248 nan 8.150 nan 0.000 0.443 55 L N -0.246 120.718 121.223 -0.432 0.000 2.005 55 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 55 L C 2.437 179.159 176.870 -0.247 0.000 1.072 55 L CA 1.880 56.410 54.840 -0.517 0.000 0.744 55 L CB -0.554 41.101 42.059 -0.675 0.000 0.895 55 L HN 0.148 nan 8.230 nan 0.000 0.433 56 V N -0.169 119.624 119.914 -0.202 0.000 2.332 56 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 56 V C 2.663 178.690 176.094 -0.112 0.000 1.055 56 V CA 2.154 64.382 62.300 -0.119 0.000 1.038 56 V CB -0.637 31.075 31.823 -0.185 0.000 0.651 56 V HN 0.504 nan 8.190 nan 0.000 0.450 57 K N -0.230 120.069 120.400 -0.169 0.000 2.057 57 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 57 K C 2.385 178.937 176.600 -0.081 0.000 1.049 57 K CA 1.621 57.824 56.287 -0.141 0.000 0.931 57 K CB -0.134 32.286 32.500 -0.134 0.000 0.714 57 K HN 0.254 nan 8.250 nan 0.000 0.440 58 R N -0.836 119.625 120.500 -0.065 0.000 2.115 58 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 58 R C 2.087 178.393 176.300 0.009 0.000 1.111 58 R CA 1.353 57.439 56.100 -0.023 0.000 0.976 58 R CB -0.219 30.068 30.300 -0.023 0.000 0.870 58 R HN 0.221 nan 8.270 nan 0.000 0.445 59 F N 1.427 121.295 119.950 -0.137 0.000 2.163 59 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 59 F C 1.628 177.361 175.800 -0.111 0.000 1.094 59 F CA 1.389 59.309 58.000 -0.134 0.000 1.290 59 F CB 0.021 38.916 39.000 -0.175 0.000 1.017 59 F HN -0.205 nan 8.300 nan 0.000 0.483 60 K N 0.091 120.334 120.400 -0.261 0.000 2.103 60 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 60 K C 2.081 178.507 176.600 -0.289 0.000 1.048 60 K CA 1.422 57.510 56.287 -0.332 0.000 0.930 60 K CB -0.489 31.905 32.500 -0.176 0.000 0.716 60 K HN 0.349 nan 8.250 nan 0.000 0.444 61 N N 0.401 119.009 118.700 -0.152 0.000 2.331 61 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 61 N C 1.791 177.323 175.510 0.037 0.000 1.019 61 N CA 0.755 53.794 53.050 -0.019 0.000 0.881 61 N CB 0.144 38.675 38.487 0.073 0.000 0.972 61 N HN 0.026 nan 8.380 nan 0.000 0.435 62 S N -0.054 115.586 115.700 -0.100 0.000 2.368 62 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 62 S C 2.067 176.556 174.600 -0.184 0.000 1.029 62 S CA 0.833 58.988 58.200 -0.075 0.000 0.988 62 S CB -0.212 62.917 63.200 -0.118 0.000 0.838 62 S HN 0.149 nan 8.310 nan 0.000 0.462 63 V N 2.197 121.823 119.914 -0.480 0.000 2.332 63 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 63 V C 2.536 178.279 176.094 -0.586 0.000 1.055 63 V CA 2.257 64.212 62.300 -0.575 0.000 1.038 63 V CB -0.683 30.734 31.823 -0.676 0.000 0.651 63 V HN 0.537 nan 8.190 nan 0.000 0.450 64 K N -1.203 118.921 120.400 -0.460 0.000 2.032 64 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 64 K C 1.962 178.187 176.600 -0.626 0.000 1.048 64 K CA 2.204 58.155 56.287 -0.561 0.000 0.927 64 K CB -0.292 31.921 32.500 -0.478 0.000 0.712 64 K HN 0.525 nan 8.250 nan 0.000 0.441 65 W N -0.237 120.945 121.300 -0.196 0.000 2.467 65 W HA -0.094 4.566 4.660 -0.000 0.000 0.275 65 W C 1.999 178.545 176.519 0.045 0.000 1.239 65 W CA 0.623 57.980 57.345 0.021 0.000 1.266 65 W CB -0.315 29.188 29.460 0.072 0.000 1.112 65 W HN 0.201 nan 8.180 nan 0.000 0.576 66 Y N 0.283 120.565 120.300 -0.029 0.000 2.181 66 Y HA -0.317 4.233 4.550 -0.000 0.000 0.288 66 Y C 2.594 178.508 175.900 0.024 0.000 1.146 66 Y CA 2.200 60.281 58.100 -0.032 0.000 1.164 66 Y CB -0.736 37.631 38.460 -0.155 0.000 0.982 66 Y HN -0.063 nan 8.280 nan 0.000 0.515 67 H N -1.219 117.839 119.070 -0.021 0.000 2.321 67 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 67 H C 2.167 177.455 175.328 -0.068 0.000 1.087 67 H CA 1.681 57.654 56.048 -0.124 0.000 1.319 67 H CB -1.024 28.599 29.762 -0.232 0.000 1.379 67 H HN 0.311 nan 8.280 nan 0.000 0.501 68 F N 1.550 121.483 119.950 -0.028 0.000 2.126 68 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 68 F C 1.344 177.128 175.800 -0.028 0.000 1.096 68 F CA 1.102 59.041 58.000 -0.101 0.000 1.255 68 F CB -0.500 38.323 39.000 -0.296 0.000 0.997 68 F HN 0.126 nan 8.300 nan 0.000 0.479 69 D N -0.228 120.302 120.400 0.217 0.000 2.690 69 D HA -0.028 4.612 4.640 -0.000 0.000 0.236 69 D C 0.265 176.548 176.300 -0.028 0.000 1.218 69 D CA 0.177 54.244 54.000 0.112 0.000 0.829 69 D CB -1.083 39.809 40.800 0.153 0.000 1.009 69 D HN 0.363 nan 8.370 nan 0.000 0.482 70 N N 1.611 120.283 118.700 -0.048 0.000 3.170 70 N HA -0.026 4.714 4.740 -0.000 0.000 0.305 70 N C -0.485 175.000 175.510 -0.042 0.000 1.499 70 N CA -0.237 52.796 53.050 -0.029 0.000 1.110 70 N CB 0.165 38.635 38.487 -0.029 0.000 1.390 70 N HN -0.096 nan 8.380 nan 0.000 0.508 71 D N 0.652 121.029 120.400 -0.039 0.000 2.955 71 D HA -0.222 4.418 4.640 -0.000 0.000 0.226 71 D C 0.139 176.387 176.300 -0.087 0.000 1.178 71 D CA 1.114 55.043 54.000 -0.119 0.000 0.808 71 D CB -0.430 40.273 40.800 -0.163 0.000 1.099 71 D HN 0.617 nan 8.370 nan 0.000 0.421 72 K N 1.235 121.636 120.400 0.000 0.000 2.436 72 K HA 0.024 4.344 4.320 -0.000 0.000 0.275 72 K C 0.443 177.211 176.600 0.279 0.000 0.999 72 K CA -0.064 56.270 56.287 0.080 0.000 0.980 72 K CB 0.709 33.226 32.500 0.029 0.000 0.919 72 K HN -0.040 nan 8.250 nan 0.000 0.484 73 K N 4.350 124.882 120.400 0.219 0.000 2.322 73 K HA 0.063 4.383 4.320 -0.000 0.000 0.283 73 K C -0.599 176.170 176.600 0.281 0.000 1.042 73 K CA -0.565 55.870 56.287 0.246 0.000 0.958 73 K CB 0.539 33.113 32.500 0.122 0.000 0.984 73 K HN 0.421 nan 8.250 nan 0.000 0.473 74 L N 5.130 126.458 121.223 0.175 0.000 2.342 74 L HA 0.102 4.442 4.340 -0.000 0.000 0.285 74 L C -0.345 176.495 176.870 -0.049 0.000 1.095 74 L CA 0.444 55.199 54.840 -0.142 0.000 0.843 74 L CB 0.308 42.122 42.059 -0.409 0.000 1.201 74 L HN 0.716 nan 8.230 nan 0.000 0.445 75 S N 3.738 119.424 115.700 -0.023 0.000 2.579 75 S HA 0.049 4.519 4.470 -0.000 0.000 0.275 75 S C 1.348 175.939 174.600 -0.016 0.000 1.345 75 S CA -0.390 57.817 58.200 0.011 0.000 1.031 75 S CB 0.622 63.842 63.200 0.034 0.000 0.892 75 S HN 0.685 nan 8.310 nan 0.000 0.529 76 I N 2.250 122.833 120.570 0.020 0.000 2.208 76 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 76 I C 2.303 178.329 176.117 -0.151 0.000 1.097 76 I CA 1.975 63.276 61.300 0.001 0.000 1.363 76 I CB -0.774 37.299 38.000 0.121 0.000 1.051 76 I HN 0.929 nan 8.210 nan 0.000 0.413 77 N N -0.528 118.131 118.700 -0.069 0.000 2.223 77 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 77 N C 1.685 177.103 175.510 -0.155 0.000 1.016 77 N CA 1.721 54.692 53.050 -0.131 0.000 0.863 77 N CB -0.723 37.810 38.487 0.077 0.000 0.983 77 N HN 0.322 nan 8.380 nan 0.000 0.429 78 S N 0.580 116.220 115.700 -0.099 0.000 2.414 78 S HA 0.177 4.647 4.470 -0.000 0.000 0.227 78 S C 2.145 176.665 174.600 -0.135 0.000 1.022 78 S CA 0.669 58.810 58.200 -0.098 0.000 0.958 78 S CB -0.207 62.930 63.200 -0.105 0.000 0.797 78 S HN 0.648 nan 8.310 nan 0.000 0.493 79 A N 1.686 124.425 122.820 -0.135 0.000 1.898 79 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 79 A C 2.336 179.792 177.584 -0.213 0.000 1.181 79 A CA 1.533 53.539 52.037 -0.050 0.000 0.620 79 A CB -1.052 17.978 19.000 0.051 0.000 0.819 79 A HN 0.485 nan 8.150 nan 0.000 0.442 80 A N 0.058 122.666 122.820 -0.354 0.000 1.883 80 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 80 A C 2.198 179.494 177.584 -0.479 0.000 1.186 80 A CA 2.317 54.093 52.037 -0.435 0.000 0.624 80 A CB -0.490 17.913 19.000 -0.996 0.000 0.822 80 A HN 0.459 nan 8.150 nan 0.000 0.444 81 R N 0.543 120.833 120.500 -0.350 0.000 2.081 81 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 81 R C 1.960 178.282 176.300 0.037 0.000 1.131 81 R CA 2.112 58.143 56.100 -0.116 0.000 0.960 81 R CB -1.081 29.252 30.300 0.056 0.000 0.856 81 R HN 0.767 nan 8.270 nan 0.000 0.436 82 N N -0.414 118.279 118.700 -0.013 0.000 2.069 82 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 82 N C 1.674 177.203 175.510 0.032 0.000 1.031 82 N CA 1.561 54.637 53.050 0.044 0.000 0.852 82 N CB -0.070 38.450 38.487 0.054 0.000 1.018 82 N HN 0.256 nan 8.380 nan 0.000 0.423 83 I N 0.815 121.301 120.570 -0.139 0.000 2.361 83 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 83 I C 2.643 178.663 176.117 -0.161 0.000 1.133 83 I CA 0.964 62.072 61.300 -0.320 0.000 1.413 83 I CB -0.476 37.005 38.000 -0.865 0.000 1.073 83 I HN 0.436 nan 8.210 nan 0.000 0.424 84 Q N 0.754 120.541 119.800 -0.020 0.000 2.084 84 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 84 Q C 2.100 178.141 176.000 0.068 0.000 0.978 84 Q CA 1.878 57.738 55.803 0.096 0.000 0.844 84 Q CB -0.063 28.746 28.738 0.118 0.000 0.898 84 Q HN 0.541 nan 8.270 nan 0.000 0.426 85 H N -0.173 118.946 119.070 0.081 0.000 2.457 85 H HA -0.018 4.538 4.556 -0.000 0.000 0.294 85 H C 1.815 177.214 175.328 0.118 0.000 1.064 85 H CA 1.336 57.451 56.048 0.113 0.000 1.330 85 H CB 0.124 29.932 29.762 0.077 0.000 1.395 85 H HN 0.221 nan 8.280 nan 0.000 0.541 86 L N -0.402 120.925 121.223 0.173 0.000 2.056 86 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 86 L C 1.938 178.928 176.870 0.200 0.000 1.078 86 L CA 0.953 55.883 54.840 0.149 0.000 0.749 86 L CB -0.295 41.799 42.059 0.058 0.000 0.901 86 L HN 0.279 nan 8.230 nan 0.000 0.433 87 L N -1.808 119.506 121.223 0.152 0.000 2.072 87 L HA -0.235 4.105 4.340 -0.000 0.000 0.205 87 L C 2.451 179.394 176.870 0.122 0.000 1.079 87 L CA 1.200 56.159 54.840 0.199 0.000 0.752 87 L CB -0.522 41.623 42.059 0.142 0.000 0.906 87 L HN 0.160 nan 8.230 nan 0.000 0.436 88 Y N 0.698 121.006 120.300 0.014 0.000 2.509 88 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 88 Y C 2.247 178.114 175.900 -0.055 0.000 1.133 88 Y CA 0.903 58.972 58.100 -0.053 0.000 1.283 88 Y CB -0.184 38.215 38.460 -0.101 0.000 1.001 88 Y HN 0.095 nan 8.280 nan 0.000 0.555 89 G N -0.309 108.530 108.800 0.066 0.000 2.448 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G C 1.249 176.101 174.900 -0.081 0.000 1.127 89 G CA 0.463 45.588 45.100 0.041 0.000 0.766 89 G HN 0.299 nan 8.290 nan 0.000 0.552 90 K N -0.041 120.260 120.400 -0.165 0.000 2.832 90 K HA 0.221 4.541 4.320 -0.000 0.000 0.211 90 K C 1.680 178.101 176.600 -0.299 0.000 1.112 90 K CA -0.513 55.632 56.287 -0.236 0.000 1.108 90 K CB 0.679 32.909 32.500 -0.450 0.000 0.899 90 K HN 0.026 nan 8.250 nan 0.000 0.464 91 R N 0.342 120.504 120.500 -0.563 0.000 2.139 91 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 91 R C 0.553 176.405 176.300 -0.747 0.000 1.145 91 R CA 1.800 57.362 56.100 -0.896 0.000 0.976 91 R CB -0.125 29.196 30.300 -1.631 0.000 0.866 91 R HN 0.134 nan 8.270 nan 0.000 0.449 92 F N -1.506 118.397 119.950 -0.078 0.000 2.641 92 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 92 F C 0.027 175.895 175.800 0.113 0.000 1.098 92 F CA -0.291 57.709 58.000 -0.001 0.000 1.318 92 F CB 0.498 39.490 39.000 -0.014 0.000 1.035 92 F HN -0.097 nan 8.300 nan 0.000 0.551 93 F N 1.407 121.363 119.950 0.010 0.000 2.866 93 F HA 0.372 4.899 4.527 -0.000 0.000 0.411 93 F C -3.079 172.697 175.800 -0.041 0.000 1.271 93 F CA -3.166 54.840 58.000 0.010 0.000 1.136 93 F CB -0.193 38.793 39.000 -0.023 0.000 2.430 93 F HN -0.196 nan 8.300 nan 0.000 0.544 94 P HA -0.011 nan 4.420 nan 0.000 0.267 94 P C -0.859 176.514 177.300 0.121 0.000 1.201 94 P CA 0.666 63.806 63.100 0.067 0.000 0.775 94 P CB 0.362 32.134 31.700 0.121 0.000 0.854 95 Y N 0.712 121.096 120.300 0.139 0.000 2.436 95 Y HA 0.089 4.639 4.550 -0.000 0.000 0.343 95 Y C 0.783 176.841 175.900 0.263 0.000 1.008 95 Y CA -0.233 57.974 58.100 0.178 0.000 1.241 95 Y CB 0.123 38.623 38.460 0.068 0.000 1.153 95 Y HN 0.361 nan 8.280 nan 0.000 0.521 96 Y N 5.589 126.087 120.300 0.330 0.000 2.734 96 Y HA 0.316 4.866 4.550 -0.000 0.000 0.353 96 Y C -0.152 175.847 175.900 0.166 0.000 1.244 96 Y CA -0.980 57.182 58.100 0.103 0.000 1.950 96 Y CB -0.805 37.582 38.460 -0.122 0.000 2.028 96 Y HN 0.320 nan 8.280 nan 0.000 0.421 97 V N 0.062 120.049 119.914 0.121 0.000 3.114 97 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 97 V C -1.237 174.903 176.094 0.076 0.000 1.168 97 V CA -1.073 61.263 62.300 0.059 0.000 1.015 97 V CB 2.150 34.018 31.823 0.076 0.000 1.050 97 V HN 0.378 nan 8.190 nan 0.000 0.433 98 H N 2.061 121.108 119.070 -0.038 0.000 2.595 98 H HA 0.722 5.278 4.556 -0.000 0.000 0.313 98 H C -0.470 174.875 175.328 0.027 0.000 1.023 98 H CA 0.401 56.449 56.048 0.000 0.000 1.218 98 H CB 1.143 30.889 29.762 -0.027 0.000 1.403 98 H HN 1.185 nan 8.280 nan 0.000 0.477 99 T N 4.948 119.721 114.554 0.365 0.000 2.855 99 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 99 T C -0.561 174.316 174.700 0.296 0.000 1.007 99 T CA -0.636 61.561 62.100 0.161 0.000 1.009 99 T CB 0.440 69.260 68.868 -0.079 0.000 0.983 99 T HN 0.381 nan 8.240 nan 0.000 0.455 100 I N 4.853 125.503 120.570 0.132 0.000 2.545 100 I HA 0.585 4.755 4.170 -0.000 0.000 0.292 100 I C -0.243 175.949 176.117 0.126 0.000 1.040 100 I CA -0.949 60.456 61.300 0.175 0.000 1.068 100 I CB 2.070 40.102 38.000 0.052 0.000 1.251 100 I HN 0.789 nan 8.210 nan 0.000 0.424 101 I N 2.146 122.836 120.570 0.200 0.000 2.785 101 I HA 1.047 5.217 4.170 -0.000 0.000 0.302 101 I C -0.853 175.357 176.117 0.156 0.000 1.069 101 I CA -0.714 60.658 61.300 0.120 0.000 1.045 101 I CB 2.294 40.322 38.000 0.048 0.000 1.236 101 I HN 0.607 nan 8.210 nan 0.000 0.429 102 A N 2.655 125.545 122.820 0.117 0.000 2.572 102 A HA 1.027 5.347 4.320 -0.000 0.000 0.295 102 A C -0.354 177.292 177.584 0.104 0.000 1.072 102 A CA -0.008 52.095 52.037 0.110 0.000 0.691 102 A CB 1.546 20.592 19.000 0.077 0.000 1.291 102 A HN 1.518 nan 8.150 nan 0.000 0.404 103 G N -0.726 108.130 108.800 0.093 0.000 2.441 103 G HA2 0.511 4.471 3.960 -0.000 0.000 0.225 103 G HA3 0.511 4.471 3.960 -0.000 0.000 0.225 103 G C -1.906 173.031 174.900 0.062 0.000 1.200 103 G CA -0.396 44.754 45.100 0.084 0.000 0.947 103 G HN 1.029 nan 8.290 nan 0.000 0.484 104 L N 1.658 122.919 121.223 0.064 0.000 2.381 104 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 104 L C -0.337 176.567 176.870 0.058 0.000 0.997 104 L CA -1.109 53.757 54.840 0.042 0.000 0.818 104 L CB 2.077 44.160 42.059 0.041 0.000 1.310 104 L HN 0.843 nan 8.230 nan 0.000 0.416 105 D N 0.234 120.662 120.400 0.047 0.000 2.398 105 D HA -0.006 4.634 4.640 -0.000 0.000 0.264 105 D C 0.255 176.584 176.300 0.048 0.000 1.263 105 D CA -0.378 53.661 54.000 0.065 0.000 1.037 105 D CB 0.442 41.276 40.800 0.057 0.000 1.101 105 D HN 0.503 nan 8.370 nan 0.000 0.551 106 E N -0.125 120.105 120.200 0.050 0.000 2.357 106 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 106 E C -0.534 176.084 176.600 0.031 0.000 1.177 106 E CA -0.137 56.289 56.400 0.042 0.000 0.998 106 E CB -0.305 29.422 29.700 0.046 0.000 1.106 106 E HN 0.153 nan 8.360 nan 0.000 0.470 107 K N -1.397 118.986 120.400 -0.029 0.000 6.222 107 K HA -0.108 4.212 4.320 -0.000 0.000 0.588 107 K C 0.115 176.655 176.600 -0.099 0.000 2.571 107 K CA 0.718 56.957 56.287 -0.079 0.000 2.013 107 K CB -1.195 31.246 32.500 -0.099 0.000 2.494 107 K HN 0.372 nan 8.250 nan 0.000 0.241 108 G N 0.254 108.941 108.800 -0.188 0.000 2.398 108 G HA2 0.473 4.433 3.960 -0.000 0.000 0.246 108 G HA3 0.473 4.433 3.960 -0.000 0.000 0.246 108 G C -0.362 174.432 174.900 -0.175 0.000 1.289 108 G CA 0.344 45.315 45.100 -0.215 0.000 0.869 108 G HN 0.818 nan 8.290 nan 0.000 0.543 109 A N 1.387 124.147 122.820 -0.099 0.000 2.449 109 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 109 A C -0.980 176.579 177.584 -0.040 0.000 1.048 109 A CA -0.518 51.470 52.037 -0.081 0.000 0.708 109 A CB 2.203 21.226 19.000 0.038 0.000 1.274 109 A HN 1.093 nan 8.150 nan 0.000 0.410 110 V N 1.992 121.824 119.914 -0.137 0.000 2.686 110 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 110 V C -1.576 174.416 176.094 -0.171 0.000 1.065 110 V CA -0.393 61.873 62.300 -0.057 0.000 0.894 110 V CB 1.692 33.475 31.823 -0.066 0.000 1.004 110 V HN 0.834 nan 8.190 nan 0.000 0.424 111 Y N 1.977 122.280 120.300 0.006 0.000 2.425 111 Y HA 0.661 5.211 4.550 -0.000 0.000 0.344 111 Y C 0.327 176.205 175.900 -0.036 0.000 0.969 111 Y CA -0.535 57.529 58.100 -0.060 0.000 1.052 111 Y CB 2.526 40.943 38.460 -0.071 0.000 1.215 111 Y HN 0.672 nan 8.280 nan 0.000 0.451 112 S N 2.412 118.107 115.700 -0.009 0.000 2.526 112 S HA 0.844 5.314 4.470 -0.000 0.000 0.293 112 S C -1.394 173.179 174.600 -0.045 0.000 1.092 112 S CA -0.650 57.636 58.200 0.143 0.000 0.980 112 S CB 1.159 64.485 63.200 0.210 0.000 1.048 112 S HN 0.330 nan 8.310 nan 0.000 0.483 113 F N 0.811 120.880 119.950 0.198 0.000 2.561 113 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 113 F C 0.453 176.273 175.800 0.033 0.000 1.065 113 F CA -1.166 56.913 58.000 0.132 0.000 0.934 113 F CB 1.064 40.113 39.000 0.082 0.000 1.215 113 F HN 0.641 nan 8.300 nan 0.000 0.471 114 D N 1.318 121.837 120.400 0.198 0.000 2.354 114 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 114 D C -1.854 174.511 176.300 0.109 0.000 1.138 114 D CA -1.973 52.060 54.000 0.055 0.000 0.958 114 D CB 1.333 42.175 40.800 0.071 0.000 1.144 114 D HN 0.126 nan 8.370 nan 0.000 0.458 115 P HA -0.067 nan 4.420 nan 0.000 0.222 115 P C 0.535 177.908 177.300 0.122 0.000 1.147 115 P CA 0.890 64.048 63.100 0.097 0.000 0.790 115 P CB 0.179 31.928 31.700 0.081 0.000 0.780 116 V N -5.869 114.108 119.914 0.105 0.000 3.271 116 V HA 0.639 4.759 4.120 -0.000 0.000 0.327 116 V C 1.244 177.464 176.094 0.211 0.000 1.389 116 V CA 0.304 62.659 62.300 0.091 0.000 1.156 116 V CB -0.489 31.329 31.823 -0.008 0.000 1.103 116 V HN 0.261 nan 8.190 nan 0.000 0.453 117 G N 0.043 108.989 108.800 0.244 0.000 2.184 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.206 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.206 117 G C 0.332 175.444 174.900 0.354 0.000 0.995 117 G CA 0.171 45.464 45.100 0.323 0.000 0.651 117 G HN 0.993 nan 8.290 nan 0.000 0.511 118 S N 0.645 116.491 115.700 0.244 0.000 2.533 118 S HA 0.623 5.093 4.470 -0.000 0.000 0.282 118 S C 0.006 174.709 174.600 0.171 0.000 1.304 118 S CA 0.392 58.683 58.200 0.152 0.000 1.063 118 S CB 0.096 63.333 63.200 0.062 0.000 0.881 118 S HN 1.497 nan 8.310 nan 0.000 0.493 119 Y N 1.540 121.776 120.300 -0.107 0.000 2.615 119 Y HA 0.886 5.436 4.550 -0.000 0.000 0.341 119 Y C -0.788 174.997 175.900 -0.193 0.000 1.089 119 Y CA -1.184 56.730 58.100 -0.310 0.000 1.049 119 Y CB 1.279 39.306 38.460 -0.722 0.000 1.296 119 Y HN 0.511 nan 8.280 nan 0.000 0.470 120 E N 1.023 121.147 120.200 -0.127 0.000 2.372 120 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 120 E C -1.802 174.721 176.600 -0.127 0.000 0.946 120 E CA -0.860 55.447 56.400 -0.155 0.000 0.769 120 E CB 2.093 31.701 29.700 -0.153 0.000 1.230 120 E HN 0.746 nan 8.360 nan 0.000 0.442 121 R N 2.034 122.377 120.500 -0.261 0.000 2.349 121 R HA 0.481 4.821 4.340 -0.000 0.000 0.299 121 R C -0.563 175.528 176.300 -0.349 0.000 1.027 121 R CA -0.007 55.718 56.100 -0.625 0.000 0.958 121 R CB 0.706 30.528 30.300 -0.798 0.000 1.047 121 R HN 0.605 nan 8.270 nan 0.000 0.468 122 E N 1.771 121.781 120.200 -0.317 0.000 2.445 122 E HA 0.059 4.409 4.350 -0.000 0.000 0.273 122 E C -0.440 176.062 176.600 -0.163 0.000 0.961 122 E CA -0.824 55.464 56.400 -0.188 0.000 0.807 122 E CB 1.672 31.297 29.700 -0.124 0.000 1.362 122 E HN 0.432 nan 8.360 nan 0.000 0.453 123 Q N -0.106 119.628 119.800 -0.109 0.000 2.163 123 Q HA 0.069 4.409 4.340 -0.000 0.000 0.198 123 Q C 0.030 175.994 176.000 -0.060 0.000 0.954 123 Q CA 0.980 56.738 55.803 -0.075 0.000 0.851 123 Q CB 0.206 28.931 28.738 -0.022 0.000 0.928 123 Q HN 0.591 nan 8.270 nan 0.000 0.459 124 C N -1.943 117.322 119.300 -0.059 0.000 3.307 124 C HA 0.906 5.366 4.460 -0.000 0.000 0.333 124 C C -1.500 173.471 174.990 -0.033 0.000 1.291 124 C CA -1.353 57.640 59.018 -0.041 0.000 1.273 124 C CB 1.643 29.356 27.740 -0.045 0.000 1.580 124 C HN 0.324 nan 8.230 nan 0.000 0.481 125 R N 1.152 121.643 120.500 -0.014 0.000 2.633 125 R HA 0.703 5.043 4.340 -0.000 0.000 0.256 125 R C -1.177 175.116 176.300 -0.011 0.000 1.131 125 R CA 0.524 56.623 56.100 -0.001 0.000 0.994 125 R CB 0.963 31.274 30.300 0.020 0.000 1.261 125 R HN 2.059 nan 8.270 nan 0.000 0.446 126 A N 2.037 124.848 122.820 -0.016 0.000 2.325 126 A HA 0.891 5.211 4.320 -0.000 0.000 0.333 126 A C -0.336 177.198 177.584 -0.082 0.000 1.155 126 A CA -0.150 51.855 52.037 -0.052 0.000 0.814 126 A CB 1.486 20.450 19.000 -0.060 0.000 1.206 126 A HN 0.903 nan 8.150 nan 0.000 0.482 127 G N -0.768 107.928 108.800 -0.173 0.000 2.619 127 G HA2 0.802 4.762 3.960 -0.000 0.000 0.296 127 G HA3 0.802 4.762 3.960 -0.000 0.000 0.296 127 G C 0.050 174.856 174.900 -0.156 0.000 1.334 127 G CA 0.069 44.997 45.100 -0.287 0.000 0.934 127 G HN 2.304 nan 8.290 nan 0.000 0.476 128 G N -0.674 108.085 108.800 -0.067 0.000 2.627 128 G HA2 0.311 4.271 3.960 -0.000 0.000 0.214 128 G HA3 0.311 4.271 3.960 -0.000 0.000 0.214 128 G C 1.338 176.177 174.900 -0.102 0.000 1.331 128 G CA 0.813 45.870 45.100 -0.071 0.000 0.891 128 G HN 2.044 nan 8.290 nan 0.000 0.539 129 A N -0.779 121.943 122.820 -0.164 0.000 1.896 129 A HA 0.150 4.470 4.320 -0.000 0.000 0.220 129 A C 2.713 180.050 177.584 -0.412 0.000 1.206 129 A CA 4.160 56.013 52.037 -0.307 0.000 0.647 129 A CB -0.902 17.799 19.000 -0.498 0.000 0.828 129 A HN 2.535 nan 8.150 nan 0.000 0.455 130 A N -1.424 121.152 122.820 -0.408 0.000 2.379 130 A HA 0.610 4.930 4.320 -0.000 0.000 0.236 130 A C 1.958 179.456 177.584 -0.143 0.000 1.272 130 A CA 1.087 52.970 52.037 -0.256 0.000 0.886 130 A CB -0.671 18.160 19.000 -0.281 0.000 0.962 130 A HN 1.080 nan 8.150 nan 0.000 0.504 131 A N 0.893 123.645 122.820 -0.113 0.000 1.958 131 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 131 A C 2.455 180.022 177.584 -0.028 0.000 1.178 131 A CA 2.365 54.364 52.037 -0.062 0.000 0.642 131 A CB -0.918 18.076 19.000 -0.009 0.000 0.816 131 A HN 1.105 nan 8.150 nan 0.000 0.453 132 S N -0.983 114.711 115.700 -0.010 0.000 2.447 132 S HA -0.015 4.455 4.470 -0.000 0.000 0.233 132 S C 1.532 176.134 174.600 0.003 0.000 1.006 132 S CA 1.427 59.631 58.200 0.006 0.000 0.957 132 S CB -0.353 62.860 63.200 0.021 0.000 0.773 132 S HN 0.284 nan 8.310 nan 0.000 0.507 133 L N 0.451 121.667 121.223 -0.011 0.000 2.202 133 L HA 0.251 4.591 4.340 -0.000 0.000 0.205 133 L C 2.238 179.089 176.870 -0.032 0.000 1.083 133 L CA 0.722 55.549 54.840 -0.022 0.000 0.790 133 L CB -0.372 41.667 42.059 -0.033 0.000 0.942 133 L HN 0.254 nan 8.230 nan 0.000 0.452 134 I N -1.409 119.131 120.570 -0.050 0.000 2.339 134 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 134 I C 2.380 178.535 176.117 0.063 0.000 1.096 134 I CA 0.946 62.238 61.300 -0.014 0.000 1.408 134 I CB -0.973 36.964 38.000 -0.105 0.000 1.092 134 I HN 0.204 nan 8.210 nan 0.000 0.423 135 M N 0.602 120.214 119.600 0.020 0.000 2.108 135 M HA -0.177 4.303 4.480 -0.000 0.000 0.257 135 M C -0.153 176.165 176.300 0.030 0.000 1.071 135 M CA 2.276 57.587 55.300 0.019 0.000 1.093 135 M CB -2.365 30.240 32.600 0.008 0.000 1.345 135 M HN 0.066 nan 8.290 nan 0.000 0.403 136 P HA -0.163 nan 4.420 nan 0.000 0.216 136 P C 1.626 178.980 177.300 0.090 0.000 1.153 136 P CA 1.057 64.189 63.100 0.053 0.000 0.848 136 P CB -0.344 31.389 31.700 0.055 0.000 0.787 137 F N 0.175 120.099 119.950 -0.043 0.000 2.102 137 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 137 F C 1.808 177.575 175.800 -0.055 0.000 1.105 137 F CA 1.383 59.357 58.000 -0.043 0.000 1.239 137 F CB -1.070 37.901 39.000 -0.049 0.000 0.991 137 F HN -0.258 nan 8.300 nan 0.000 0.474 138 L N 0.543 121.700 121.223 -0.110 0.000 2.131 138 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 138 L C 2.107 178.838 176.870 -0.232 0.000 1.092 138 L CA 1.612 56.313 54.840 -0.232 0.000 0.759 138 L CB -1.287 40.716 42.059 -0.093 0.000 0.903 138 L HN 0.121 nan 8.230 nan 0.000 0.435 139 D N -1.165 119.151 120.400 -0.140 0.000 2.144 139 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 139 D C 1.968 178.173 176.300 -0.159 0.000 0.984 139 D CA 1.011 54.935 54.000 -0.127 0.000 0.834 139 D CB -0.096 40.666 40.800 -0.063 0.000 0.955 139 D HN 0.460 nan 8.370 nan 0.000 0.465 140 N N -0.074 118.530 118.700 -0.160 0.000 2.251 140 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 140 N C 1.402 176.791 175.510 -0.202 0.000 1.019 140 N CA 0.581 53.554 53.050 -0.127 0.000 0.862 140 N CB 0.318 38.769 38.487 -0.060 0.000 0.992 140 N HN 0.025 nan 8.380 nan 0.000 0.429 141 Q N 0.114 119.668 119.800 -0.410 0.000 2.402 141 Q HA 0.092 4.432 4.340 -0.000 0.000 0.206 141 Q C 1.845 177.491 176.000 -0.590 0.000 0.919 141 Q CA 0.386 55.923 55.803 -0.443 0.000 0.923 141 Q CB 0.716 29.034 28.738 -0.700 0.000 1.048 141 Q HN 0.276 nan 8.270 nan 0.000 0.515 142 V N 0.967 120.512 119.914 -0.616 0.000 2.922 142 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 142 V C 1.145 176.713 176.094 -0.877 0.000 1.094 142 V CA 0.841 62.741 62.300 -0.667 0.000 1.106 142 V CB 0.094 31.692 31.823 -0.376 0.000 0.799 142 V HN 0.268 nan 8.190 nan 0.000 0.474 143 N N -0.890 117.426 118.700 -0.640 0.000 2.203 143 N HA 0.152 4.892 4.740 -0.000 0.000 0.207 143 N C 0.755 176.078 175.510 -0.312 0.000 1.130 143 N CA 0.135 52.908 53.050 -0.461 0.000 0.861 143 N CB 0.897 39.254 38.487 -0.218 0.000 1.005 143 N HN 0.298 nan 8.380 nan 0.000 0.507 144 F N -0.066 119.808 119.950 -0.126 0.000 2.551 144 F HA -0.380 4.147 4.527 -0.000 0.000 0.691 144 F C 0.590 176.346 175.800 -0.073 0.000 0.498 144 F CA 1.385 59.323 58.000 -0.102 0.000 0.744 144 F CB -1.393 37.549 39.000 -0.097 0.000 1.580 144 F HN 0.091 nan 8.300 nan 0.000 0.264 145 Y N 0.953 121.319 120.300 0.109 0.000 2.420 145 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 145 Y C 0.097 176.057 175.900 0.100 0.000 1.094 145 Y CA -1.260 56.888 58.100 0.080 0.000 1.126 145 Y CB 0.979 39.459 38.460 0.032 0.000 1.217 145 Y HN 0.099 nan 8.280 nan 0.000 0.462 146 L N 3.906 125.156 121.223 0.046 0.000 2.417 146 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 146 L C 0.487 177.608 176.870 0.419 0.000 1.158 146 L CA -0.544 54.418 54.840 0.203 0.000 0.819 146 L CB 0.599 42.708 42.059 0.084 0.000 1.112 146 L HN 0.674 nan 8.230 nan 0.000 0.458 147 S N 0.931 116.798 115.700 0.279 0.000 2.652 147 S HA 0.156 4.626 4.470 -0.000 0.000 0.270 147 S C 0.863 175.537 174.600 0.123 0.000 1.243 147 S CA -0.653 57.679 58.200 0.221 0.000 0.999 147 S CB 1.827 65.078 63.200 0.084 0.000 0.973 147 S HN 0.468 nan 8.310 nan 0.000 0.544 148 V N 1.020 120.718 119.914 -0.360 0.000 2.490 148 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 148 V C 2.121 178.099 176.094 -0.194 0.000 1.061 148 V CA 2.384 64.271 62.300 -0.688 0.000 1.064 148 V CB -1.126 30.100 31.823 -0.995 0.000 0.670 148 V HN 0.932 nan 8.190 nan 0.000 0.461 149 E N -0.014 120.121 120.200 -0.109 0.000 2.107 149 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 149 E C 2.136 178.739 176.600 0.004 0.000 0.982 149 E CA 1.313 57.689 56.400 -0.040 0.000 0.809 149 E CB -0.243 29.442 29.700 -0.026 0.000 0.756 149 E HN 0.662 nan 8.360 nan 0.000 0.459 150 E N 0.116 120.337 120.200 0.035 0.000 2.107 150 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 150 E C 1.828 178.470 176.600 0.069 0.000 0.982 150 E CA 0.541 56.973 56.400 0.054 0.000 0.809 150 E CB -0.068 29.673 29.700 0.069 0.000 0.756 150 E HN 0.073 nan 8.360 nan 0.000 0.459 151 V N 0.840 120.825 119.914 0.119 0.000 2.307 151 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 151 V C 2.200 178.355 176.094 0.103 0.000 1.045 151 V CA 1.315 63.705 62.300 0.150 0.000 1.024 151 V CB -0.397 31.615 31.823 0.314 0.000 0.651 151 V HN 0.335 nan 8.190 nan 0.000 0.449 152 I N 0.093 120.703 120.570 0.068 0.000 2.335 152 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 152 I C 2.358 178.471 176.117 -0.006 0.000 1.129 152 I CA 1.698 63.014 61.300 0.027 0.000 1.402 152 I CB -1.180 36.822 38.000 0.002 0.000 1.069 152 I HN 0.398 nan 8.210 nan 0.000 0.424 153 K N 0.437 120.841 120.400 0.008 0.000 2.057 153 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 153 K C 2.192 178.825 176.600 0.056 0.000 1.050 153 K CA 0.989 57.279 56.287 0.005 0.000 0.935 153 K CB -0.125 32.386 32.500 0.018 0.000 0.715 153 K HN 0.264 nan 8.250 nan 0.000 0.439 154 L N 0.586 121.861 121.223 0.087 0.000 2.056 154 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 154 L C 2.345 179.337 176.870 0.203 0.000 1.078 154 L CA 0.836 55.770 54.840 0.157 0.000 0.749 154 L CB -0.531 41.567 42.059 0.065 0.000 0.901 154 L HN -0.006 nan 8.230 nan 0.000 0.433 155 V N 0.023 120.031 119.914 0.156 0.000 2.261 155 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 155 V C 2.636 178.878 176.094 0.245 0.000 1.047 155 V CA 1.841 64.275 62.300 0.223 0.000 1.015 155 V CB -0.627 31.290 31.823 0.156 0.000 0.642 155 V HN 0.416 nan 8.190 nan 0.000 0.446 156 R N -0.184 120.350 120.500 0.057 0.000 2.105 156 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 156 R C 2.053 178.377 176.300 0.040 0.000 1.135 156 R CA 1.800 57.880 56.100 -0.033 0.000 0.967 156 R CB -0.461 29.693 30.300 -0.243 0.000 0.861 156 R HN 0.517 nan 8.270 nan 0.000 0.442 157 D N -0.109 120.323 120.400 0.053 0.000 2.123 157 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 157 D C 1.930 178.203 176.300 -0.046 0.000 0.976 157 D CA 1.104 55.111 54.000 0.012 0.000 0.831 157 D CB -0.147 40.688 40.800 0.058 0.000 0.974 157 D HN -0.011 nan 8.370 nan 0.000 0.469 158 S N -0.183 115.541 115.700 0.040 0.000 2.370 158 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 158 S C 1.739 176.232 174.600 -0.178 0.000 1.033 158 S CA 0.785 58.933 58.200 -0.086 0.000 1.011 158 S CB -0.310 62.914 63.200 0.041 0.000 0.852 158 S HN 0.230 nan 8.310 nan 0.000 0.457 159 F N 1.756 121.673 119.950 -0.055 0.000 2.367 159 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 159 F C 2.824 178.586 175.800 -0.062 0.000 1.094 159 F CA 1.254 59.221 58.000 -0.054 0.000 1.409 159 F CB -0.849 38.123 39.000 -0.046 0.000 1.064 159 F HN 0.261 nan 8.300 nan 0.000 0.528 160 T N -3.858 110.741 114.554 0.074 0.000 2.904 160 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 160 T C 2.151 176.830 174.700 -0.034 0.000 1.059 160 T CA 1.352 63.462 62.100 0.016 0.000 1.137 160 T CB -0.592 68.267 68.868 -0.013 0.000 0.879 160 T HN 0.075 nan 8.240 nan 0.000 0.467 161 S N 1.825 117.468 115.700 -0.096 0.000 2.355 161 S HA 0.159 4.629 4.470 -0.000 0.000 0.222 161 S C 2.658 177.195 174.600 -0.104 0.000 1.031 161 S CA 0.899 59.016 58.200 -0.137 0.000 0.993 161 S CB -0.813 62.232 63.200 -0.258 0.000 0.859 161 S HN 0.730 nan 8.310 nan 0.000 0.453 162 A N 1.241 123.983 122.820 -0.131 0.000 1.940 162 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 162 A C 2.265 179.842 177.584 -0.012 0.000 1.176 162 A CA 2.076 54.047 52.037 -0.109 0.000 0.631 162 A CB -1.288 17.564 19.000 -0.247 0.000 0.814 162 A HN 0.489 nan 8.150 nan 0.000 0.446 163 T N -0.137 114.424 114.554 0.013 0.000 2.915 163 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 163 T C 1.727 176.451 174.700 0.040 0.000 1.071 163 T CA 1.337 63.468 62.100 0.053 0.000 1.132 163 T CB -0.140 68.769 68.868 0.067 0.000 0.878 163 T HN 0.467 nan 8.240 nan 0.000 0.479 164 E N 1.043 121.250 120.200 0.012 0.000 2.072 164 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 164 E C 2.258 178.863 176.600 0.008 0.000 0.982 164 E CA 0.782 57.184 56.400 0.004 0.000 0.803 164 E CB 0.025 29.714 29.700 -0.019 0.000 0.755 164 E HN 0.279 nan 8.360 nan 0.000 0.453 165 R N -0.331 120.174 120.500 0.009 0.000 2.308 165 R HA 0.132 4.472 4.340 -0.000 0.000 0.202 165 R C 0.253 176.571 176.300 0.031 0.000 0.898 165 R CA 0.087 56.193 56.100 0.009 0.000 1.046 165 R CB 0.008 30.304 30.300 -0.008 0.000 1.026 165 R HN 0.191 nan 8.270 nan 0.000 0.512 166 H N 0.518 119.578 119.070 -0.016 0.000 2.589 166 H HA 0.196 4.752 4.556 -0.000 0.000 0.335 166 H C 1.516 176.853 175.328 0.015 0.000 1.019 166 H CA -0.359 55.686 56.048 -0.005 0.000 1.213 166 H CB 1.110 30.858 29.762 -0.023 0.000 1.472 166 H HN -0.027 nan 8.280 nan 0.000 0.508 167 I N 0.952 121.539 120.570 0.028 0.000 2.756 167 I HA -0.128 4.042 4.170 -0.000 0.000 0.262 167 I C 0.778 177.013 176.117 0.195 0.000 1.225 167 I CA 1.086 62.450 61.300 0.106 0.000 1.472 167 I CB 0.004 38.047 38.000 0.072 0.000 1.094 167 I HN 0.591 nan 8.210 nan 0.000 0.454 168 Q N 1.072 121.107 119.800 0.391 0.000 2.360 168 Q HA 0.274 4.614 4.340 -0.000 0.000 0.202 168 Q C -0.009 176.070 176.000 0.131 0.000 0.915 168 Q CA 0.018 55.960 55.803 0.232 0.000 0.943 168 Q CB 0.947 29.812 28.738 0.211 0.000 1.064 168 Q HN 0.418 nan 8.270 nan 0.000 0.511 169 V N 0.328 120.327 119.914 0.141 0.000 2.435 169 V HA 0.801 4.921 4.120 -0.000 0.000 0.290 169 V C 0.420 176.582 176.094 0.114 0.000 1.030 169 V CA -0.209 62.147 62.300 0.093 0.000 0.881 169 V CB 1.315 33.162 31.823 0.040 0.000 0.983 169 V HN 0.390 nan 8.190 nan 0.000 0.445 170 G N 2.380 111.253 108.800 0.122 0.000 2.344 170 G HA2 0.418 4.378 3.960 -0.000 0.000 0.282 170 G HA3 0.418 4.378 3.960 -0.000 0.000 0.282 170 G C -0.638 174.328 174.900 0.110 0.000 1.281 170 G CA 0.313 45.480 45.100 0.111 0.000 0.877 170 G HN 0.520 nan 8.290 nan 0.000 0.494 171 D N -1.345 119.116 120.400 0.101 0.000 4.018 171 D HA -0.157 4.483 4.640 -0.000 0.000 0.207 171 D C 0.870 177.254 176.300 0.141 0.000 1.219 171 D CA 3.501 57.575 54.000 0.123 0.000 2.366 171 D CB -1.394 39.492 40.800 0.144 0.000 1.202 171 D HN 1.903 nan 8.370 nan 0.000 0.414 172 G N -0.390 108.497 108.800 0.145 0.000 2.673 172 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 172 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 172 G C -2.126 172.779 174.900 0.008 0.000 1.450 172 G CA -0.299 44.864 45.100 0.106 0.000 0.837 172 G HN 0.289 nan 8.290 nan 0.000 0.505 173 L N 0.152 121.243 121.223 -0.220 0.000 2.381 173 L HA 0.833 5.173 4.340 -0.000 0.000 0.274 173 L C -0.527 176.279 176.870 -0.107 0.000 0.988 173 L CA -0.721 53.954 54.840 -0.275 0.000 0.824 173 L CB 2.009 43.825 42.059 -0.405 0.000 1.263 173 L HN 0.637 nan 8.230 nan 0.000 0.410 174 E N 4.940 125.122 120.200 -0.030 0.000 2.191 174 E HA 0.580 4.930 4.350 -0.000 0.000 0.263 174 E C -1.502 175.087 176.600 -0.019 0.000 0.881 174 E CA -0.518 55.948 56.400 0.109 0.000 0.757 174 E CB 1.276 31.078 29.700 0.171 0.000 1.147 174 E HN 0.678 nan 8.360 nan 0.000 0.414 175 I N 4.454 125.041 120.570 0.029 0.000 2.404 175 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 175 I C -0.966 175.175 176.117 0.039 0.000 0.992 175 I CA -1.000 60.312 61.300 0.020 0.000 1.149 175 I CB 1.277 39.310 38.000 0.056 0.000 1.315 175 I HN 0.373 nan 8.210 nan 0.000 0.446 176 L N 7.210 128.452 121.223 0.033 0.000 2.305 176 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 176 L C -0.557 176.354 176.870 0.070 0.000 1.013 176 L CA -0.172 54.694 54.840 0.042 0.000 0.819 176 L CB 1.377 43.452 42.059 0.027 0.000 1.227 176 L HN 0.384 nan 8.230 nan 0.000 0.417 177 I N 3.985 124.599 120.570 0.074 0.000 2.377 177 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 177 I C -0.442 175.736 176.117 0.102 0.000 0.987 177 I CA -0.454 60.907 61.300 0.102 0.000 1.185 177 I CB 1.815 39.857 38.000 0.070 0.000 1.341 177 I HN 0.117 nan 8.210 nan 0.000 0.455 178 V N 5.316 125.314 119.914 0.139 0.000 2.409 178 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 178 V C 0.154 176.336 176.094 0.147 0.000 1.020 178 V CA -0.420 61.952 62.300 0.119 0.000 0.848 178 V CB 1.433 33.318 31.823 0.103 0.000 0.990 178 V HN 0.925 nan 8.190 nan 0.000 0.430 179 T N 1.464 116.085 114.554 0.111 0.000 2.858 179 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 179 T C -0.190 174.555 174.700 0.076 0.000 1.052 179 T CA -1.056 61.110 62.100 0.110 0.000 1.009 179 T CB 1.873 70.791 68.868 0.084 0.000 1.241 179 T HN 0.686 nan 8.240 nan 0.000 0.542 183 G N 0.314 109.137 108.800 0.038 0.000 2.297 183 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 183 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 183 G C -1.472 173.455 174.900 0.046 0.000 1.267 183 G CA -0.299 44.824 45.100 0.039 0.000 1.127 183 G HN 0.161 nan 8.290 nan 0.000 0.498 184 V N 1.138 121.077 119.914 0.043 0.000 2.448 184 V HA 0.778 4.898 4.120 -0.000 0.000 0.295 184 V C 0.514 176.630 176.094 0.037 0.000 1.025 184 V CA -0.455 61.874 62.300 0.047 0.000 0.859 184 V CB 1.465 33.319 31.823 0.051 0.000 0.988 184 V HN 0.932 nan 8.190 nan 0.000 0.431 185 R N 3.604 124.126 120.500 0.037 0.000 2.778 185 R HA 0.719 5.059 4.340 -0.000 0.000 0.277 185 R C -1.036 175.283 176.300 0.031 0.000 0.977 185 R CA -0.834 55.283 56.100 0.027 0.000 0.950 185 R CB 1.861 32.174 30.300 0.020 0.000 1.165 185 R HN 0.693 nan 8.270 nan 0.000 0.474 186 K N 1.549 121.963 120.400 0.024 0.000 2.378 186 K HA 0.326 4.646 4.320 -0.000 0.000 0.252 186 K C -1.310 175.305 176.600 0.024 0.000 0.931 186 K CA -0.674 55.631 56.287 0.029 0.000 0.794 186 K CB 2.422 34.937 32.500 0.026 0.000 1.181 186 K HN 0.516 nan 8.250 nan 0.000 0.425 187 E N 1.799 122.024 120.200 0.041 0.000 2.266 187 E HA 0.381 4.731 4.350 -0.000 0.000 0.268 187 E C -1.626 174.978 176.600 0.007 0.000 0.879 187 E CA -0.849 55.547 56.400 -0.006 0.000 0.762 187 E CB 2.086 31.829 29.700 0.071 0.000 1.199 187 E HN 0.292 nan 8.360 nan 0.000 0.422 188 F N 2.527 122.258 119.950 -0.364 0.000 2.540 188 F HA 0.511 5.038 4.527 -0.000 0.000 0.317 188 F C -1.785 173.669 175.800 -0.578 0.000 1.104 188 F CA -0.571 57.248 58.000 -0.302 0.000 0.913 188 F CB 1.048 39.938 39.000 -0.184 0.000 1.170 188 F HN 0.373 nan 8.300 nan 0.000 0.450 189 Y N 3.447 123.124 120.300 -1.039 0.000 2.457 189 Y HA 0.352 4.902 4.550 -0.000 0.000 0.343 189 Y C -0.173 175.154 175.900 -0.955 0.000 0.994 189 Y CA -1.148 56.492 58.100 -0.765 0.000 1.031 189 Y CB 1.535 39.770 38.460 -0.375 0.000 1.246 189 Y HN 0.454 nan 8.280 nan 0.000 0.449 190 E N 3.284 123.237 120.200 -0.412 0.000 2.404 190 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 190 E C -0.837 175.702 176.600 -0.102 0.000 1.074 190 E CA 0.014 56.287 56.400 -0.212 0.000 0.917 190 E CB 1.165 30.839 29.700 -0.042 0.000 0.965 190 E HN 0.538 nan 8.360 nan 0.000 0.433 191 L N 1.156 122.358 121.223 -0.034 0.000 2.327 191 L HA 0.370 4.710 4.340 -0.000 0.000 0.258 191 L C 0.097 176.988 176.870 0.036 0.000 1.024 191 L CA -1.061 53.784 54.840 0.009 0.000 0.825 191 L CB 1.769 43.849 42.059 0.034 0.000 1.386 191 L HN 0.240 nan 8.230 nan 0.000 0.417 192 K N 0.693 121.116 120.400 0.039 0.000 2.489 192 K HA 0.056 4.376 4.320 -0.000 0.000 0.278 192 K C 0.310 176.943 176.600 0.056 0.000 1.000 192 K CA 0.266 56.578 56.287 0.042 0.000 1.012 192 K CB 0.576 33.098 32.500 0.036 0.000 0.903 192 K HN 0.413 nan 8.250 nan 0.000 0.485 193 R N 1.622 122.155 120.500 0.055 0.000 2.356 193 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 193 R C 0.220 176.556 176.300 0.060 0.000 0.929 193 R CA -0.025 56.113 56.100 0.064 0.000 1.084 193 R CB -0.102 30.236 30.300 0.063 0.000 1.105 193 R HN 0.679 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.432 120.400 0.054 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.031 54.000 0.051 0.000 0.868 194 D CB 0.000 40.824 40.800 0.039 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683