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 3gpt_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 0.000 176.050 176.000 0.083 0.000 1.003 -9 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 -9 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 -8 F N 3.488 123.421 119.950 -0.029 0.000 2.578 -8 F HA 0.207 4.734 4.527 -0.000 0.000 0.381 -8 F C 0.043 175.814 175.800 -0.048 0.000 1.069 -8 F CA 0.510 58.490 58.000 -0.032 0.000 1.231 -8 F CB 0.260 39.240 39.000 -0.032 0.000 1.086 -8 F HN 0.508 nan 8.300 nan 0.000 0.564 -7 N N 8.207 126.426 118.700 -0.801 0.000 2.469 -7 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 -7 N C -1.806 172.982 175.510 -1.202 0.000 0.970 -7 N CA -1.866 50.741 53.050 -0.738 0.000 0.940 -7 N CB 1.242 39.513 38.487 -0.360 0.000 1.128 -7 N HN 0.395 nan 8.380 nan 0.000 0.503 -6 P HA -0.074 nan 4.420 nan 0.000 0.239 -6 P C -0.793 175.998 177.300 -0.849 0.000 1.184 -6 P CA 0.816 63.399 63.100 -0.861 0.000 0.760 -6 P CB 0.056 31.456 31.700 -0.500 0.000 0.884 -5 Y N -0.418 119.495 120.300 -0.646 0.000 2.549 -5 Y HA 0.672 5.222 4.550 -0.000 0.000 0.339 -5 Y C 1.122 176.523 175.900 -0.832 0.000 1.053 -5 Y CA -0.717 56.763 58.100 -1.034 0.000 1.105 -5 Y CB 2.142 40.112 38.460 -0.816 0.000 1.258 -5 Y HN -0.154 nan 8.280 nan 0.000 0.478 -4 G N 0.054 108.393 108.800 -0.768 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 -2.308 172.714 174.900 0.204 0.000 1.416 -4 G CA -0.622 44.428 45.100 -0.082 0.000 0.829 -4 G HN 0.409 nan 8.290 nan 0.000 0.480 -3 D N -1.059 119.475 120.400 0.224 0.000 2.549 -3 D HA 0.323 4.963 4.640 -0.000 0.000 0.251 -3 D C -0.123 176.296 176.300 0.198 0.000 1.153 -3 D CA -0.630 53.516 54.000 0.243 0.000 0.861 -3 D CB 1.462 42.359 40.800 0.162 0.000 1.207 -3 D HN 0.199 nan 8.370 nan 0.000 0.543 -2 N N 1.886 120.709 118.700 0.206 0.000 2.268 -2 N HA 0.391 5.131 4.740 -0.000 0.000 0.204 -2 N C 0.710 176.275 175.510 0.093 0.000 1.124 -2 N CA 0.179 53.312 53.050 0.138 0.000 0.838 -2 N CB 0.948 39.510 38.487 0.125 0.000 0.994 -2 N HN 0.641 nan 8.380 nan 0.000 0.489 2 T N 0.545 115.117 114.554 0.030 0.000 2.539 2 T HA 0.043 4.393 4.350 -0.000 0.000 0.533 2 T C -0.988 173.797 174.700 0.141 0.000 1.383 2 T CA -0.313 61.785 62.100 -0.002 0.000 2.091 2 T CB -0.233 68.562 68.868 -0.121 0.000 1.951 2 T HN 0.453 nan 8.240 nan 0.000 0.461 3 I N -0.069 120.538 120.570 0.061 0.000 2.828 3 I HA 0.971 5.141 4.170 -0.000 0.000 0.302 3 I C -1.470 174.713 176.117 0.110 0.000 1.101 3 I CA -1.450 59.927 61.300 0.128 0.000 1.031 3 I CB 2.086 40.087 38.000 0.001 0.000 1.231 3 I HN 0.606 nan 8.210 nan 0.000 0.427 4 L N 3.456 124.795 121.223 0.193 0.000 2.436 4 L HA 0.905 5.245 4.340 -0.000 0.000 0.268 4 L C -0.641 176.291 176.870 0.102 0.000 0.974 4 L CA 0.016 54.943 54.840 0.145 0.000 0.826 4 L CB 1.964 44.191 42.059 0.279 0.000 1.291 4 L HN 0.888 nan 8.230 nan 0.000 0.406 5 G N 5.747 114.580 108.800 0.055 0.000 2.557 5 G HA2 0.692 4.652 3.960 -0.000 0.000 0.310 5 G HA3 0.692 4.652 3.960 -0.000 0.000 0.310 5 G C -1.333 173.585 174.900 0.029 0.000 1.328 5 G CA -0.347 44.780 45.100 0.045 0.000 0.945 5 G HN 0.561 nan 8.290 nan 0.000 0.494 6 I N 1.621 122.213 120.570 0.037 0.000 2.533 6 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 6 I C 0.210 176.294 176.117 -0.056 0.000 1.056 6 I CA -1.017 60.290 61.300 0.012 0.000 1.057 6 I CB 2.384 40.423 38.000 0.065 0.000 1.240 6 I HN 0.557 nan 8.210 nan 0.000 0.423 7 A N 4.680 127.419 122.820 -0.134 0.000 2.260 7 A HA 0.782 5.102 4.320 -0.000 0.000 0.308 7 A C 0.228 177.502 177.584 -0.517 0.000 1.254 7 A CA -0.318 51.546 52.037 -0.289 0.000 0.874 7 A CB 0.699 19.551 19.000 -0.247 0.000 1.153 7 A HN 0.840 nan 8.150 nan 0.000 0.527 8 G N 0.648 108.829 108.800 -1.031 0.000 2.511 8 G HA2 0.476 4.436 3.960 -0.000 0.000 0.316 8 G HA3 0.476 4.436 3.960 -0.000 0.000 0.316 8 G C -0.142 174.160 174.900 -0.997 0.000 1.210 8 G CA -0.591 43.596 45.100 -1.523 0.000 0.969 8 G HN 0.837 nan 8.290 nan 0.000 0.492 9 E N 0.199 119.968 120.200 -0.720 0.000 2.480 9 E HA 0.288 4.638 4.350 -0.000 0.000 0.258 9 E C 1.244 177.709 176.600 -0.225 0.000 0.984 9 E CA 0.426 56.578 56.400 -0.414 0.000 0.930 9 E CB -0.166 29.409 29.700 -0.207 0.000 0.936 9 E HN 0.870 nan 8.360 nan 0.000 0.466 10 G N 3.658 112.463 108.800 0.008 0.000 3.476 10 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.699 10 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.699 10 G C -0.066 174.827 174.900 -0.012 0.000 1.341 10 G CA 0.358 45.463 45.100 0.008 0.000 1.161 10 G HN 0.627 nan 8.290 nan 0.000 0.511 11 F N -0.271 119.655 119.950 -0.039 0.000 2.410 11 F HA 0.876 5.403 4.527 -0.000 0.000 0.324 11 F C 0.300 176.090 175.800 -0.018 0.000 1.093 11 F CA -0.775 57.217 58.000 -0.014 0.000 1.028 11 F CB 1.377 40.377 39.000 0.001 0.000 1.309 11 F HN 1.155 nan 8.300 nan 0.000 0.499 12 A N 0.399 123.289 122.820 0.117 0.000 2.594 12 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 12 A C -0.323 177.369 177.584 0.180 0.000 1.061 12 A CA -0.073 51.967 52.037 0.005 0.000 0.689 12 A CB 1.123 20.098 19.000 -0.042 0.000 1.280 12 A HN 1.673 nan 8.150 nan 0.000 0.406 13 V N -0.354 119.651 119.914 0.152 0.000 3.103 13 V HA 0.281 4.401 4.120 -0.000 0.000 0.229 13 V C 1.733 177.883 176.094 0.094 0.000 1.304 13 V CA 1.308 63.697 62.300 0.148 0.000 1.298 13 V CB -1.103 30.830 31.823 0.184 0.000 1.093 13 V HN 1.041 nan 8.190 nan 0.000 0.489 14 K N 1.793 122.330 120.400 0.228 0.000 2.629 14 K HA -0.253 4.067 4.320 -0.000 0.000 0.195 14 K C 0.529 177.208 176.600 0.133 0.000 1.013 14 K CA 1.671 58.055 56.287 0.162 0.000 0.905 14 K CB -0.596 31.974 32.500 0.116 0.000 0.913 14 K HN 1.721 nan 8.250 nan 0.000 0.532 15 A N -3.247 119.596 122.820 0.038 0.000 2.464 15 A HA 0.412 4.732 4.320 -0.000 0.000 0.656 15 A C -0.238 177.323 177.584 -0.039 0.000 0.273 15 A CA -0.392 51.620 52.037 -0.042 0.000 0.184 15 A CB -0.868 18.082 19.000 -0.084 0.000 3.757 15 A HN 0.649 nan 8.150 nan 0.000 0.531 16 G N 0.510 109.188 108.800 -0.202 0.000 2.655 16 G HA2 0.684 4.644 3.960 -0.000 0.000 0.296 16 G HA3 0.684 4.644 3.960 -0.000 0.000 0.296 16 G C -1.109 173.670 174.900 -0.201 0.000 1.485 16 G CA 0.362 45.408 45.100 -0.090 0.000 0.869 16 G HN 1.706 nan 8.290 nan 0.000 0.540 17 D N -0.501 119.887 120.400 -0.019 0.000 2.371 17 D HA 0.363 5.003 4.640 -0.000 0.000 0.242 17 D C 1.260 177.568 176.300 0.013 0.000 1.218 17 D CA 0.242 54.240 54.000 -0.002 0.000 0.945 17 D CB 0.996 41.892 40.800 0.161 0.000 1.137 17 D HN 0.540 nan 8.370 nan 0.000 0.464 18 T N -3.862 110.732 114.554 0.066 0.000 3.129 18 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 18 T C 0.741 175.468 174.700 0.044 0.000 1.018 18 T CA -0.641 61.480 62.100 0.035 0.000 0.903 18 T CB -0.060 68.908 68.868 0.167 0.000 1.067 18 T HN 0.455 nan 8.240 nan 0.000 0.549 19 R N 1.932 122.474 120.500 0.071 0.000 2.308 19 R HA 0.335 4.675 4.340 -0.000 0.000 0.305 19 R C -0.814 175.517 176.300 0.051 0.000 1.053 19 R CA -0.454 55.691 56.100 0.074 0.000 0.957 19 R CB 0.392 30.747 30.300 0.092 0.000 1.022 19 R HN 0.204 nan 8.270 nan 0.000 0.461 20 N N 5.192 123.922 118.700 0.050 0.000 2.354 20 N HA 0.305 5.045 4.740 -0.000 0.000 0.287 20 N C -1.024 174.522 175.510 0.061 0.000 1.016 20 N CA -0.530 52.548 53.050 0.047 0.000 0.871 20 N CB 1.273 39.779 38.487 0.032 0.000 1.299 20 N HN 0.638 nan 8.380 nan 0.000 0.482 21 I N -0.649 119.961 120.570 0.066 0.000 3.206 21 I HA 0.688 4.858 4.170 -0.000 0.000 0.313 21 I C -0.701 175.459 176.117 0.071 0.000 1.103 21 I CA -0.516 60.824 61.300 0.067 0.000 0.985 21 I CB 2.380 40.415 38.000 0.058 0.000 1.240 21 I HN 0.214 nan 8.210 nan 0.000 0.464 22 T N 2.239 116.830 114.554 0.061 0.000 3.355 22 T HA 0.346 4.696 4.350 -0.000 0.000 0.324 22 T C -0.809 173.909 174.700 0.031 0.000 0.932 22 T CA -0.185 61.952 62.100 0.062 0.000 1.032 22 T CB 0.447 69.363 68.868 0.081 0.000 1.027 22 T HN 0.945 nan 8.240 nan 0.000 0.456 23 D N 1.418 121.802 120.400 -0.025 0.000 4.100 23 D HA -0.221 4.419 4.640 -0.000 0.000 0.138 23 D C 0.362 176.518 176.300 -0.240 0.000 0.819 23 D CA 1.639 55.567 54.000 -0.121 0.000 1.117 23 D CB -0.742 40.068 40.800 0.016 0.000 0.537 23 D HN 0.703 nan 8.370 nan 0.000 0.539 24 Y N 0.610 120.940 120.300 0.050 0.000 2.524 24 Y HA 0.400 4.950 4.550 -0.000 0.000 0.266 24 Y C 0.764 176.693 175.900 0.048 0.000 1.180 24 Y CA 0.085 58.212 58.100 0.045 0.000 1.244 24 Y CB 0.889 39.370 38.460 0.034 0.000 1.125 24 Y HN -0.097 nan 8.280 nan 0.000 0.524 25 S N 0.388 116.175 115.700 0.146 0.000 2.593 25 S HA 0.541 5.011 4.470 -0.000 0.000 0.297 25 S C -0.411 174.244 174.600 0.091 0.000 1.112 25 S CA -0.586 57.683 58.200 0.115 0.000 1.043 25 S CB 1.191 64.450 63.200 0.099 0.000 1.054 25 S HN 0.068 nan 8.310 nan 0.000 0.516 26 I N 3.084 123.706 120.570 0.086 0.000 2.331 26 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 26 I C 0.674 176.834 176.117 0.072 0.000 0.998 26 I CA -0.436 60.911 61.300 0.079 0.000 1.267 26 I CB 1.178 39.226 38.000 0.081 0.000 1.386 26 I HN 0.592 nan 8.210 nan 0.000 0.476 27 N N 2.842 121.583 118.700 0.068 0.000 2.368 27 N HA 0.013 4.753 4.740 -0.000 0.000 0.176 27 N C 0.249 175.794 175.510 0.059 0.000 1.021 27 N CA 0.495 53.583 53.050 0.062 0.000 0.888 27 N CB 0.464 38.988 38.487 0.061 0.000 0.995 27 N HN 0.562 nan 8.380 nan 0.000 0.437 28 S N -0.986 114.751 115.700 0.062 0.000 2.542 28 S HA 0.369 4.839 4.470 -0.000 0.000 0.276 28 S C -0.156 174.494 174.600 0.084 0.000 1.148 28 S CA -0.684 57.556 58.200 0.068 0.000 0.886 28 S CB 1.253 64.483 63.200 0.050 0.000 1.109 28 S HN 0.029 nan 8.310 nan 0.000 0.458 29 R N 1.306 121.874 120.500 0.113 0.000 2.280 29 R HA 0.161 4.501 4.340 -0.000 0.000 0.195 29 R C -0.644 175.789 176.300 0.222 0.000 0.935 29 R CA 0.450 56.638 56.100 0.146 0.000 1.033 29 R CB 0.252 30.637 30.300 0.141 0.000 0.964 29 R HN 0.577 nan 8.270 nan 0.000 0.489 30 Y N 0.911 121.237 120.300 0.043 0.000 2.400 30 Y HA 0.269 4.819 4.550 -0.000 0.000 0.335 30 Y C -1.513 174.390 175.900 0.005 0.000 1.066 30 Y CA -1.398 56.715 58.100 0.020 0.000 1.285 30 Y CB 1.084 39.525 38.460 -0.032 0.000 1.103 30 Y HN -0.185 nan 8.280 nan 0.000 0.490 31 E N 7.333 127.292 120.200 -0.401 0.000 2.580 31 E HA 0.475 4.825 4.350 -0.000 0.000 0.248 31 E C -2.936 173.424 176.600 -0.400 0.000 1.018 31 E CA -2.428 53.776 56.400 -0.327 0.000 0.775 31 E CB 1.139 30.771 29.700 -0.113 0.000 1.378 31 E HN 0.295 nan 8.360 nan 0.000 0.401 32 P HA -0.039 nan 4.420 nan 0.000 0.263 32 P C -0.276 176.749 177.300 -0.459 0.000 1.168 32 P CA 0.397 63.196 63.100 -0.502 0.000 0.759 32 P CB 0.696 32.152 31.700 -0.406 0.000 0.782 33 K N 1.402 121.475 120.400 -0.545 0.000 2.481 33 K HA 0.188 4.508 4.320 -0.000 0.000 0.210 33 K C -0.658 175.554 176.600 -0.647 0.000 1.161 33 K CA 0.118 56.126 56.287 -0.464 0.000 1.023 33 K CB 0.842 33.227 32.500 -0.191 0.000 0.971 33 K HN 0.173 nan 8.250 nan 0.000 0.577 34 V N 2.737 122.197 119.914 -0.757 0.000 2.384 34 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 34 V C -0.982 174.707 176.094 -0.675 0.000 1.020 34 V CA -0.681 61.317 62.300 -0.504 0.000 0.850 34 V CB 0.943 32.628 31.823 -0.231 0.000 0.987 34 V HN 0.037 nan 8.190 nan 0.000 0.436 35 F N 1.711 121.659 119.950 -0.003 0.000 2.546 35 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 35 F C 0.153 175.969 175.800 0.027 0.000 1.076 35 F CA -1.015 56.989 58.000 0.006 0.000 0.928 35 F CB 1.423 40.423 39.000 -0.000 0.000 1.189 35 F HN 0.388 nan 8.300 nan 0.000 0.465 36 D N 0.917 121.451 120.400 0.222 0.000 2.347 36 D HA 0.212 4.852 4.640 -0.000 0.000 0.235 36 D C -0.070 176.313 176.300 0.138 0.000 1.149 36 D CA -0.195 53.890 54.000 0.142 0.000 0.850 36 D CB 1.033 41.891 40.800 0.098 0.000 1.061 36 D HN 0.573 nan 8.370 nan 0.000 0.487 37 C N 3.462 122.845 119.300 0.137 0.000 2.780 37 C HA 0.638 5.098 4.460 -0.000 0.000 0.287 37 C C 1.132 176.131 174.990 0.016 0.000 1.288 37 C CA 0.173 59.245 59.018 0.090 0.000 1.713 37 C CB -1.300 26.562 27.740 0.203 0.000 1.955 37 C HN 0.874 nan 8.230 nan 0.000 0.613 38 G N 0.992 109.817 108.800 0.041 0.000 2.756 38 G HA2 0.028 3.988 3.960 -0.000 0.000 0.678 38 G HA3 0.028 3.988 3.960 -0.000 0.000 0.678 38 G C -0.347 174.583 174.900 0.050 0.000 1.349 38 G CA -0.094 45.025 45.100 0.031 0.000 0.847 38 G HN 0.235 nan 8.290 nan 0.000 0.548 39 D N -0.347 120.093 120.400 0.066 0.000 2.882 39 D HA -0.206 4.434 4.640 -0.000 0.000 0.229 39 D C 0.869 177.209 176.300 0.067 0.000 1.167 39 D CA 2.166 56.211 54.000 0.076 0.000 0.759 39 D CB -1.239 39.609 40.800 0.080 0.000 1.088 39 D HN 1.277 nan 8.370 nan 0.000 0.425 40 N N -1.202 117.537 118.700 0.064 0.000 2.754 40 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 40 N C -0.876 174.683 175.510 0.083 0.000 1.093 40 N CA 0.685 53.776 53.050 0.067 0.000 0.699 40 N CB -0.740 37.783 38.487 0.060 0.000 1.016 40 N HN 0.429 nan 8.380 nan 0.000 0.552 41 I N 0.987 121.617 120.570 0.099 0.000 2.466 41 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 41 I C 0.305 176.504 176.117 0.136 0.000 1.026 41 I CA -1.054 60.323 61.300 0.127 0.000 1.078 41 I CB 1.871 39.981 38.000 0.184 0.000 1.249 41 I HN -0.164 nan 8.210 nan 0.000 0.429 42 V N 4.080 124.062 119.914 0.115 0.000 2.581 42 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 42 V C -0.424 175.726 176.094 0.092 0.000 1.041 42 V CA -0.649 61.715 62.300 0.107 0.000 0.907 42 V CB 1.885 33.754 31.823 0.077 0.000 0.994 42 V HN 0.894 nan 8.190 nan 0.000 0.442 43 M N 3.228 122.890 119.600 0.103 0.000 2.520 43 M HA 0.776 5.256 4.480 -0.000 0.000 0.283 43 M C -1.440 174.910 176.300 0.084 0.000 1.237 43 M CA -0.206 55.129 55.300 0.059 0.000 0.885 43 M CB 2.378 34.978 32.600 -0.001 0.000 1.727 43 M HN 0.934 nan 8.290 nan 0.000 0.468 44 S N 2.190 117.912 115.700 0.036 0.000 2.572 44 S HA 0.852 5.322 4.470 -0.000 0.000 0.274 44 S C -1.612 172.996 174.600 0.013 0.000 1.150 44 S CA -0.322 57.897 58.200 0.032 0.000 0.944 44 S CB 1.775 64.961 63.200 -0.023 0.000 1.071 44 S HN 0.935 nan 8.310 nan 0.000 0.479 45 A N 4.763 127.598 122.820 0.024 0.000 2.508 45 A HA 0.490 4.810 4.320 -0.000 0.000 0.336 45 A C -0.136 177.461 177.584 0.021 0.000 1.360 45 A CA -0.709 51.329 52.037 0.001 0.000 0.841 45 A CB 0.098 19.065 19.000 -0.054 0.000 1.136 45 A HN 0.798 nan 8.150 nan 0.000 0.489 46 N N 1.802 120.512 118.700 0.018 0.000 2.518 46 N HA 0.567 5.307 4.740 -0.000 0.000 0.283 46 N C 0.716 176.244 175.510 0.031 0.000 1.119 46 N CA 1.222 54.281 53.050 0.014 0.000 0.983 46 N CB 1.373 39.845 38.487 -0.025 0.000 1.139 46 N HN 0.838 nan 8.380 nan 0.000 0.465 47 G N 2.592 111.423 108.800 0.053 0.000 1.781 47 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.082 47 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.082 47 G C -1.204 173.838 174.900 0.235 0.000 0.919 47 G CA -0.594 44.553 45.100 0.078 0.000 1.202 47 G HN 0.501 nan 8.290 nan 0.000 0.393 48 F N 3.909 123.955 119.950 0.160 0.000 2.404 48 F HA 0.720 5.247 4.527 -0.000 0.000 0.359 48 F C 1.464 177.362 175.800 0.163 0.000 1.134 48 F CA -0.292 57.847 58.000 0.231 0.000 1.160 48 F CB 0.909 40.151 39.000 0.403 0.000 1.186 48 F HN 0.805 nan 8.300 nan 0.000 0.526 49 A N 5.537 128.294 122.820 -0.106 0.000 1.927 49 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 49 A C 2.352 179.708 177.584 -0.379 0.000 1.185 49 A CA 2.161 54.085 52.037 -0.189 0.000 0.639 49 A CB -1.243 17.709 19.000 -0.081 0.000 0.820 49 A HN 0.960 nan 8.150 nan 0.000 0.451 50 A N -0.405 121.924 122.820 -0.818 0.000 1.902 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 50 A C 1.833 179.174 177.584 -0.405 0.000 1.181 50 A CA 2.024 53.686 52.037 -0.626 0.000 0.623 50 A CB -0.598 17.956 19.000 -0.743 0.000 0.818 50 A HN 0.464 nan 8.150 nan 0.000 0.443 51 D N -0.553 119.575 120.400 -0.452 0.000 2.144 51 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 51 D C 2.117 178.396 176.300 -0.034 0.000 0.978 51 D CA 1.366 55.407 54.000 0.068 0.000 0.833 51 D CB -0.636 40.435 40.800 0.451 0.000 0.961 51 D HN 0.408 nan 8.370 nan 0.000 0.470 52 G N 0.598 109.351 108.800 -0.078 0.000 2.418 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G C 1.356 176.192 174.900 -0.106 0.000 1.158 52 G CA 0.769 45.825 45.100 -0.073 0.000 0.771 52 G HN 0.141 nan 8.290 nan 0.000 0.545 53 D N 0.946 121.276 120.400 -0.116 0.000 2.097 53 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 53 D C 2.865 179.067 176.300 -0.164 0.000 0.984 53 D CA 1.213 55.128 54.000 -0.142 0.000 0.826 53 D CB -0.563 40.160 40.800 -0.127 0.000 0.973 53 D HN 0.267 nan 8.370 nan 0.000 0.460 54 A N 0.774 123.514 122.820 -0.133 0.000 1.883 54 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 54 A C 2.165 179.623 177.584 -0.210 0.000 1.186 54 A CA 1.262 53.237 52.037 -0.102 0.000 0.624 54 A CB -0.850 18.169 19.000 0.032 0.000 0.822 54 A HN 0.243 nan 8.150 nan 0.000 0.444 55 L N -0.127 120.857 121.223 -0.400 0.000 1.976 55 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 55 L C 2.488 179.213 176.870 -0.242 0.000 1.071 55 L CA 2.143 56.673 54.840 -0.516 0.000 0.746 55 L CB -0.714 40.950 42.059 -0.658 0.000 0.890 55 L HN 0.172 nan 8.230 nan 0.000 0.432 56 V N -0.057 119.745 119.914 -0.187 0.000 2.282 56 V HA -0.389 3.731 4.120 -0.000 0.000 0.249 56 V C 2.678 178.713 176.094 -0.100 0.000 1.057 56 V CA 2.332 64.570 62.300 -0.103 0.000 1.032 56 V CB -0.732 30.990 31.823 -0.168 0.000 0.645 56 V HN 0.533 nan 8.190 nan 0.000 0.447 57 K N -0.376 119.926 120.400 -0.163 0.000 2.063 57 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 57 K C 2.391 178.948 176.600 -0.073 0.000 1.048 57 K CA 1.748 57.954 56.287 -0.135 0.000 0.928 57 K CB -0.134 32.288 32.500 -0.131 0.000 0.713 57 K HN 0.258 nan 8.250 nan 0.000 0.442 58 R N -0.644 119.820 120.500 -0.059 0.000 2.075 58 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 58 R C 2.116 178.425 176.300 0.015 0.000 1.126 58 R CA 1.550 57.639 56.100 -0.018 0.000 0.963 58 R CB -0.300 29.985 30.300 -0.025 0.000 0.858 58 R HN 0.223 nan 8.270 nan 0.000 0.435 59 F N 1.362 121.230 119.950 -0.136 0.000 2.186 59 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 59 F C 1.611 177.350 175.800 -0.102 0.000 1.090 59 F CA 1.460 59.382 58.000 -0.131 0.000 1.307 59 F CB 0.011 38.908 39.000 -0.173 0.000 1.019 59 F HN -0.144 nan 8.300 nan 0.000 0.489 60 K N 0.054 120.315 120.400 -0.231 0.000 2.057 60 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 60 K C 2.087 178.530 176.600 -0.262 0.000 1.049 60 K CA 1.417 57.520 56.287 -0.307 0.000 0.931 60 K CB -0.520 31.886 32.500 -0.157 0.000 0.714 60 K HN 0.333 nan 8.250 nan 0.000 0.440 61 N N 0.470 119.094 118.700 -0.127 0.000 2.309 61 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 61 N C 1.745 177.290 175.510 0.059 0.000 1.018 61 N CA 0.768 53.822 53.050 0.007 0.000 0.876 61 N CB 0.133 38.671 38.487 0.085 0.000 0.972 61 N HN 0.026 nan 8.380 nan 0.000 0.434 62 S N -0.270 115.371 115.700 -0.097 0.000 2.387 62 S HA -0.016 4.454 4.470 -0.000 0.000 0.226 62 S C 2.011 176.491 174.600 -0.200 0.000 1.026 62 S CA 0.607 58.755 58.200 -0.087 0.000 0.972 62 S CB -0.075 63.049 63.200 -0.126 0.000 0.814 62 S HN 0.144 nan 8.310 nan 0.000 0.477 63 V N 2.046 121.673 119.914 -0.478 0.000 2.358 63 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 63 V C 2.489 178.275 176.094 -0.512 0.000 1.047 63 V CA 2.054 64.023 62.300 -0.552 0.000 1.035 63 V CB -0.616 30.836 31.823 -0.617 0.000 0.658 63 V HN 0.498 nan 8.190 nan 0.000 0.452 64 K N -1.022 119.154 120.400 -0.373 0.000 2.009 64 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 64 K C 1.962 178.203 176.600 -0.598 0.000 1.049 64 K CA 2.326 58.329 56.287 -0.473 0.000 0.929 64 K CB -0.296 31.949 32.500 -0.425 0.000 0.714 64 K HN 0.519 nan 8.250 nan 0.000 0.440 65 W N -0.219 120.960 121.300 -0.201 0.000 2.467 65 W HA -0.100 4.560 4.660 -0.000 0.000 0.275 65 W C 2.016 178.545 176.519 0.015 0.000 1.239 65 W CA 0.628 57.982 57.345 0.016 0.000 1.266 65 W CB -0.367 29.145 29.460 0.087 0.000 1.112 65 W HN 0.225 nan 8.180 nan 0.000 0.576 66 Y N 0.439 120.703 120.300 -0.059 0.000 2.181 66 Y HA -0.336 4.214 4.550 -0.000 0.000 0.288 66 Y C 2.667 178.529 175.900 -0.062 0.000 1.146 66 Y CA 2.276 60.319 58.100 -0.095 0.000 1.164 66 Y CB -0.797 37.512 38.460 -0.252 0.000 0.982 66 Y HN -0.056 nan 8.280 nan 0.000 0.515 67 H N -1.058 118.003 119.070 -0.016 0.000 2.293 67 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 67 H C 2.213 177.499 175.328 -0.071 0.000 1.082 67 H CA 1.824 57.799 56.048 -0.121 0.000 1.308 67 H CB -1.083 28.540 29.762 -0.231 0.000 1.375 67 H HN 0.322 nan 8.280 nan 0.000 0.495 68 F N 1.653 121.592 119.950 -0.018 0.000 2.091 68 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 68 F C 1.504 177.289 175.800 -0.024 0.000 1.103 68 F CA 1.168 59.114 58.000 -0.090 0.000 1.228 68 F CB -0.619 38.222 39.000 -0.264 0.000 0.984 68 F HN 0.127 nan 8.300 nan 0.000 0.477 69 D N -0.102 120.430 120.400 0.220 0.000 2.663 69 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 69 D C 0.324 176.600 176.300 -0.039 0.000 1.218 69 D CA 0.196 54.260 54.000 0.106 0.000 0.846 69 D CB -1.194 39.690 40.800 0.139 0.000 1.014 69 D HN 0.378 nan 8.370 nan 0.000 0.476 70 N N 1.625 120.302 118.700 -0.037 0.000 3.271 70 N HA -0.033 4.707 4.740 -0.000 0.000 0.303 70 N C -0.463 175.041 175.510 -0.009 0.000 1.415 70 N CA -0.249 52.794 53.050 -0.012 0.000 1.159 70 N CB 0.122 38.599 38.487 -0.016 0.000 1.432 70 N HN -0.090 nan 8.380 nan 0.000 0.521 71 D N 0.669 121.077 120.400 0.012 0.000 2.860 71 D HA -0.232 4.408 4.640 -0.000 0.000 0.229 71 D C 0.177 176.515 176.300 0.063 0.000 1.169 71 D CA 1.119 55.115 54.000 -0.005 0.000 0.737 71 D CB -0.414 40.318 40.800 -0.113 0.000 1.080 71 D HN 0.632 nan 8.370 nan 0.000 0.424 72 K N 1.252 121.708 120.400 0.093 0.000 2.436 72 K HA 0.009 4.329 4.320 -0.000 0.000 0.275 72 K C 0.436 177.254 176.600 0.363 0.000 0.999 72 K CA -0.055 56.321 56.287 0.148 0.000 0.980 72 K CB 0.707 33.250 32.500 0.071 0.000 0.919 72 K HN -0.042 nan 8.250 nan 0.000 0.484 73 K N 4.265 124.828 120.400 0.273 0.000 2.322 73 K HA 0.064 4.384 4.320 -0.000 0.000 0.283 73 K C -0.623 176.125 176.600 0.247 0.000 1.042 73 K CA -0.580 55.871 56.287 0.273 0.000 0.958 73 K CB 0.537 33.122 32.500 0.142 0.000 0.984 73 K HN 0.419 nan 8.250 nan 0.000 0.473 74 L N 5.046 126.320 121.223 0.085 0.000 2.325 74 L HA 0.109 4.449 4.340 -0.000 0.000 0.284 74 L C -0.377 176.435 176.870 -0.096 0.000 1.089 74 L CA 0.460 55.143 54.840 -0.261 0.000 0.836 74 L CB 0.374 42.112 42.059 -0.535 0.000 1.184 74 L HN 0.710 nan 8.230 nan 0.000 0.444 75 S N 3.756 119.421 115.700 -0.058 0.000 2.576 75 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 75 S C 1.384 175.970 174.600 -0.023 0.000 1.339 75 S CA -0.539 57.659 58.200 -0.004 0.000 1.039 75 S CB 0.668 63.882 63.200 0.023 0.000 0.902 75 S HN 0.661 nan 8.310 nan 0.000 0.516 76 I N 2.305 122.889 120.570 0.024 0.000 2.236 76 I HA -0.281 3.889 4.170 -0.000 0.000 0.249 76 I C 2.255 178.298 176.117 -0.123 0.000 1.102 76 I CA 1.931 63.246 61.300 0.025 0.000 1.365 76 I CB -0.748 37.340 38.000 0.146 0.000 1.051 76 I HN 0.927 nan 8.210 nan 0.000 0.420 77 N N -0.766 117.890 118.700 -0.073 0.000 2.216 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 77 N C 1.714 177.114 175.510 -0.183 0.000 1.017 77 N CA 1.601 54.547 53.050 -0.174 0.000 0.861 77 N CB -0.710 37.802 38.487 0.041 0.000 0.986 77 N HN 0.295 nan 8.380 nan 0.000 0.428 78 S N 0.868 116.500 115.700 -0.114 0.000 2.387 78 S HA 0.120 4.590 4.470 -0.000 0.000 0.226 78 S C 2.192 176.704 174.600 -0.145 0.000 1.026 78 S CA 0.846 58.978 58.200 -0.113 0.000 0.972 78 S CB -0.310 62.814 63.200 -0.127 0.000 0.814 78 S HN 0.644 nan 8.310 nan 0.000 0.477 79 A N 1.715 124.452 122.820 -0.139 0.000 1.902 79 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 79 A C 2.353 179.806 177.584 -0.218 0.000 1.181 79 A CA 1.666 53.678 52.037 -0.042 0.000 0.623 79 A CB -1.112 17.933 19.000 0.074 0.000 0.818 79 A HN 0.499 nan 8.150 nan 0.000 0.443 80 A N -0.033 122.573 122.820 -0.356 0.000 1.883 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 80 A C 2.197 179.463 177.584 -0.530 0.000 1.186 80 A CA 2.322 54.079 52.037 -0.466 0.000 0.624 80 A CB -0.478 17.884 19.000 -1.063 0.000 0.822 80 A HN 0.470 nan 8.150 nan 0.000 0.444 81 R N 0.588 120.871 120.500 -0.361 0.000 2.096 81 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 81 R C 1.913 178.226 176.300 0.021 0.000 1.127 81 R CA 2.074 58.108 56.100 -0.111 0.000 0.968 81 R CB -1.083 29.246 30.300 0.050 0.000 0.861 81 R HN 0.765 nan 8.270 nan 0.000 0.440 82 N N -0.448 118.228 118.700 -0.040 0.000 2.084 82 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 82 N C 1.692 177.207 175.510 0.008 0.000 1.030 82 N CA 1.518 54.579 53.050 0.018 0.000 0.849 82 N CB -0.070 38.442 38.487 0.042 0.000 1.012 82 N HN 0.253 nan 8.380 nan 0.000 0.423 83 I N 0.901 121.363 120.570 -0.180 0.000 2.286 83 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 83 I C 2.688 178.681 176.117 -0.208 0.000 1.115 83 I CA 0.954 62.029 61.300 -0.375 0.000 1.392 83 I CB -0.424 36.995 38.000 -0.968 0.000 1.065 83 I HN 0.415 nan 8.210 nan 0.000 0.418 84 Q N 0.716 120.487 119.800 -0.047 0.000 2.096 84 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 84 Q C 2.109 178.165 176.000 0.093 0.000 0.982 84 Q CA 2.014 57.888 55.803 0.118 0.000 0.850 84 Q CB -0.093 28.759 28.738 0.191 0.000 0.901 84 Q HN 0.541 nan 8.270 nan 0.000 0.422 85 H N -0.102 119.012 119.070 0.073 0.000 2.423 85 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 85 H C 1.873 177.269 175.328 0.114 0.000 1.075 85 H CA 1.502 57.615 56.048 0.108 0.000 1.342 85 H CB 0.034 29.840 29.762 0.074 0.000 1.395 85 H HN 0.220 nan 8.280 nan 0.000 0.530 86 L N -0.337 120.987 121.223 0.168 0.000 2.046 86 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 86 L C 2.035 179.021 176.870 0.193 0.000 1.077 86 L CA 0.993 55.918 54.840 0.141 0.000 0.747 86 L CB -0.349 41.737 42.059 0.045 0.000 0.896 86 L HN 0.275 nan 8.230 nan 0.000 0.432 87 L N -1.818 119.488 121.223 0.139 0.000 2.027 87 L HA -0.245 4.095 4.340 -0.000 0.000 0.206 87 L C 2.493 179.439 176.870 0.127 0.000 1.074 87 L CA 1.288 56.241 54.840 0.188 0.000 0.745 87 L CB -0.559 41.572 42.059 0.122 0.000 0.898 87 L HN 0.166 nan 8.230 nan 0.000 0.433 88 Y N 0.734 121.038 120.300 0.007 0.000 2.497 88 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 88 Y C 2.246 178.111 175.900 -0.058 0.000 1.137 88 Y CA 0.983 59.047 58.100 -0.061 0.000 1.285 88 Y CB -0.183 38.208 38.460 -0.116 0.000 0.991 88 Y HN 0.101 nan 8.280 nan 0.000 0.556 89 G N -0.428 108.411 108.800 0.065 0.000 2.471 89 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 89 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 89 G C 1.256 176.120 174.900 -0.059 0.000 1.125 89 G CA 0.406 45.533 45.100 0.044 0.000 0.775 89 G HN 0.299 nan 8.290 nan 0.000 0.548 90 K N -0.113 120.206 120.400 -0.134 0.000 2.699 90 K HA 0.209 4.529 4.320 -0.000 0.000 0.210 90 K C 1.712 178.158 176.600 -0.255 0.000 1.076 90 K CA -0.519 55.651 56.287 -0.195 0.000 1.109 90 K CB 0.671 32.929 32.500 -0.404 0.000 0.862 90 K HN 0.017 nan 8.250 nan 0.000 0.470 91 R N 0.396 120.593 120.500 -0.505 0.000 2.139 91 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 91 R C 0.501 176.380 176.300 -0.702 0.000 1.145 91 R CA 1.800 57.394 56.100 -0.844 0.000 0.976 91 R CB -0.146 29.191 30.300 -1.605 0.000 0.866 91 R HN 0.119 nan 8.270 nan 0.000 0.449 92 F N -1.472 118.435 119.950 -0.071 0.000 2.647 92 F HA 0.340 4.867 4.527 -0.000 0.000 0.300 92 F C -0.103 175.776 175.800 0.131 0.000 1.106 92 F CA -0.356 57.649 58.000 0.009 0.000 1.313 92 F CB 0.509 39.502 39.000 -0.011 0.000 1.007 92 F HN -0.099 nan 8.300 nan 0.000 0.536 93 F N 1.388 121.361 119.950 0.040 0.000 2.934 93 F HA 0.365 4.892 4.527 -0.000 0.000 0.427 93 F C -3.106 172.687 175.800 -0.011 0.000 1.181 93 F CA -3.135 54.891 58.000 0.044 0.000 1.156 93 F CB -0.155 38.847 39.000 0.004 0.000 2.593 93 F HN -0.193 nan 8.300 nan 0.000 0.538 94 P HA 0.006 nan 4.420 nan 0.000 0.267 94 P C -0.865 176.477 177.300 0.071 0.000 1.201 94 P CA 0.620 63.746 63.100 0.044 0.000 0.775 94 P CB 0.380 32.148 31.700 0.113 0.000 0.854 95 Y N 0.620 120.987 120.300 0.112 0.000 2.436 95 Y HA 0.104 4.654 4.550 -0.000 0.000 0.343 95 Y C 0.748 176.790 175.900 0.237 0.000 1.008 95 Y CA -0.156 58.036 58.100 0.155 0.000 1.241 95 Y CB 0.124 38.615 38.460 0.051 0.000 1.153 95 Y HN 0.358 nan 8.280 nan 0.000 0.521 96 Y N 5.753 126.267 120.300 0.356 0.000 2.734 96 Y HA 0.367 4.917 4.550 -0.000 0.000 0.353 96 Y C -0.300 175.721 175.900 0.202 0.000 1.244 96 Y CA -0.853 57.339 58.100 0.153 0.000 1.950 96 Y CB -0.683 37.755 38.460 -0.037 0.000 2.028 96 Y HN 0.314 nan 8.280 nan 0.000 0.421 97 V N 0.187 120.126 119.914 0.041 0.000 3.147 97 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 97 V C -1.325 174.790 176.094 0.035 0.000 1.209 97 V CA -1.077 61.233 62.300 0.017 0.000 1.023 97 V CB 2.026 33.893 31.823 0.072 0.000 1.059 97 V HN 0.402 nan 8.190 nan 0.000 0.435 98 H N 2.078 121.114 119.070 -0.055 0.000 2.595 98 H HA 0.718 5.274 4.556 -0.000 0.000 0.313 98 H C -0.456 174.886 175.328 0.023 0.000 1.023 98 H CA 0.507 56.548 56.048 -0.011 0.000 1.218 98 H CB 1.209 30.952 29.762 -0.030 0.000 1.403 98 H HN 1.184 nan 8.280 nan 0.000 0.477 99 T N 5.285 120.080 114.554 0.402 0.000 2.895 99 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 99 T C -0.285 174.644 174.700 0.382 0.000 1.014 99 T CA -0.678 61.553 62.100 0.219 0.000 1.037 99 T CB 0.396 69.227 68.868 -0.063 0.000 1.006 99 T HN 0.529 nan 8.240 nan 0.000 0.468 100 I N 4.720 125.412 120.570 0.203 0.000 2.619 100 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 100 I C -0.503 175.706 176.117 0.154 0.000 1.100 100 I CA -1.312 60.127 61.300 0.232 0.000 1.043 100 I CB 2.228 40.286 38.000 0.096 0.000 1.239 100 I HN 0.748 nan 8.210 nan 0.000 0.420 101 I N 2.019 122.720 120.570 0.218 0.000 2.785 101 I HA 1.006 5.176 4.170 -0.000 0.000 0.302 101 I C -0.856 175.355 176.117 0.157 0.000 1.069 101 I CA -0.581 60.800 61.300 0.134 0.000 1.045 101 I CB 2.258 40.299 38.000 0.069 0.000 1.236 101 I HN 0.598 nan 8.210 nan 0.000 0.429 102 A N 2.939 125.827 122.820 0.115 0.000 2.498 102 A HA 1.037 5.357 4.320 -0.000 0.000 0.298 102 A C -0.287 177.355 177.584 0.098 0.000 1.075 102 A CA -0.030 52.066 52.037 0.098 0.000 0.714 102 A CB 1.611 20.651 19.000 0.068 0.000 1.299 102 A HN 1.459 nan 8.150 nan 0.000 0.407 103 G N -0.630 108.220 108.800 0.083 0.000 2.435 103 G HA2 0.512 4.472 3.960 -0.000 0.000 0.228 103 G HA3 0.512 4.472 3.960 -0.000 0.000 0.228 103 G C -1.914 173.017 174.900 0.053 0.000 1.198 103 G CA -0.498 44.649 45.100 0.079 0.000 0.948 103 G HN 0.965 nan 8.290 nan 0.000 0.487 104 L N 1.535 122.792 121.223 0.057 0.000 2.381 104 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 104 L C -0.260 176.640 176.870 0.051 0.000 0.997 104 L CA -1.099 53.761 54.840 0.033 0.000 0.818 104 L CB 2.126 44.205 42.059 0.033 0.000 1.310 104 L HN 0.858 nan 8.230 nan 0.000 0.416 105 D N 0.243 120.667 120.400 0.039 0.000 2.376 105 D HA -0.013 4.627 4.640 -0.000 0.000 0.268 105 D C 0.257 176.584 176.300 0.045 0.000 1.252 105 D CA -0.305 53.731 54.000 0.060 0.000 1.041 105 D CB 0.442 41.273 40.800 0.051 0.000 1.109 105 D HN 0.488 nan 8.370 nan 0.000 0.552 106 E N -0.294 119.933 120.200 0.045 0.000 2.335 106 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 106 E C -0.650 175.967 176.600 0.027 0.000 1.150 106 E CA -0.200 56.223 56.400 0.039 0.000 1.001 106 E CB -0.269 29.456 29.700 0.042 0.000 1.127 106 E HN 0.146 nan 8.360 nan 0.000 0.462 107 K N -1.524 118.856 120.400 -0.034 0.000 6.766 107 K HA -0.103 4.217 4.320 -0.000 0.000 0.584 107 K C 0.071 176.608 176.600 -0.104 0.000 2.569 107 K CA 0.668 56.905 56.287 -0.083 0.000 2.020 107 K CB -1.236 31.206 32.500 -0.095 0.000 2.476 107 K HN 0.371 nan 8.250 nan 0.000 0.221 108 G N 0.411 109.098 108.800 -0.189 0.000 2.380 108 G HA2 0.453 4.413 3.960 -0.000 0.000 0.242 108 G HA3 0.453 4.413 3.960 -0.000 0.000 0.242 108 G C -0.306 174.481 174.900 -0.187 0.000 1.298 108 G CA 0.359 45.325 45.100 -0.222 0.000 0.878 108 G HN 0.842 nan 8.290 nan 0.000 0.542 109 A N 1.276 124.024 122.820 -0.120 0.000 2.486 109 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 109 A C -1.016 176.515 177.584 -0.089 0.000 1.048 109 A CA -0.515 51.451 52.037 -0.120 0.000 0.696 109 A CB 2.219 21.206 19.000 -0.023 0.000 1.278 109 A HN 1.135 nan 8.150 nan 0.000 0.405 110 V N 1.734 121.527 119.914 -0.202 0.000 2.760 110 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 110 V C -1.660 174.267 176.094 -0.277 0.000 1.077 110 V CA -0.399 61.831 62.300 -0.116 0.000 0.910 110 V CB 1.865 33.636 31.823 -0.087 0.000 1.008 110 V HN 0.828 nan 8.190 nan 0.000 0.424 111 Y N 2.013 122.310 120.300 -0.004 0.000 2.406 111 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 111 Y C 0.285 176.140 175.900 -0.075 0.000 0.975 111 Y CA -0.515 57.534 58.100 -0.085 0.000 1.056 111 Y CB 2.445 40.840 38.460 -0.109 0.000 1.210 111 Y HN 0.644 nan 8.280 nan 0.000 0.448 112 S N 3.012 118.688 115.700 -0.040 0.000 2.500 112 S HA 0.838 5.308 4.470 -0.000 0.000 0.301 112 S C -1.338 173.205 174.600 -0.094 0.000 1.092 112 S CA -0.552 57.718 58.200 0.116 0.000 1.030 112 S CB 0.833 64.160 63.200 0.212 0.000 1.031 112 S HN 0.337 nan 8.310 nan 0.000 0.483 113 F N 0.990 121.029 119.950 0.148 0.000 2.556 113 F HA 0.562 5.089 4.527 -0.000 0.000 0.327 113 F C 0.621 176.373 175.800 -0.080 0.000 1.059 113 F CA -1.130 56.912 58.000 0.070 0.000 0.953 113 F CB 0.902 39.929 39.000 0.045 0.000 1.227 113 F HN 0.538 nan 8.300 nan 0.000 0.478 114 D N 1.102 121.591 120.400 0.148 0.000 2.354 114 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 114 D C -1.746 174.589 176.300 0.058 0.000 1.138 114 D CA -2.000 52.010 54.000 0.017 0.000 0.958 114 D CB 1.379 42.215 40.800 0.061 0.000 1.144 114 D HN 0.123 nan 8.370 nan 0.000 0.458 115 P HA -0.070 nan 4.420 nan 0.000 0.222 115 P C 0.586 177.938 177.300 0.085 0.000 1.147 115 P CA 0.842 63.968 63.100 0.042 0.000 0.790 115 P CB 0.252 31.955 31.700 0.005 0.000 0.780 116 V N -5.763 114.195 119.914 0.073 0.000 3.177 116 V HA 0.649 4.769 4.120 -0.000 0.000 0.342 116 V C 1.204 177.410 176.094 0.186 0.000 1.379 116 V CA 0.248 62.585 62.300 0.063 0.000 1.191 116 V CB -0.506 31.296 31.823 -0.035 0.000 1.167 116 V HN 0.264 nan 8.190 nan 0.000 0.471 117 G N -0.054 108.879 108.800 0.222 0.000 2.179 117 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.220 117 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.220 117 G C 0.308 175.411 174.900 0.339 0.000 0.990 117 G CA 0.198 45.482 45.100 0.306 0.000 0.646 117 G HN 0.976 nan 8.290 nan 0.000 0.517 118 S N 0.440 116.280 115.700 0.234 0.000 2.548 118 S HA 0.681 5.151 4.470 -0.000 0.000 0.277 118 S C -0.059 174.643 174.600 0.171 0.000 1.315 118 S CA 0.339 58.625 58.200 0.143 0.000 1.050 118 S CB 0.305 63.535 63.200 0.050 0.000 0.918 118 S HN 1.492 nan 8.310 nan 0.000 0.497 119 Y N 1.355 121.591 120.300 -0.107 0.000 2.615 119 Y HA 0.866 5.416 4.550 -0.000 0.000 0.341 119 Y C -0.893 174.887 175.900 -0.200 0.000 1.089 119 Y CA -1.166 56.747 58.100 -0.313 0.000 1.049 119 Y CB 1.227 39.240 38.460 -0.745 0.000 1.296 119 Y HN 0.528 nan 8.280 nan 0.000 0.470 120 E N 0.999 121.124 120.200 -0.124 0.000 2.352 120 E HA 0.356 4.706 4.350 -0.000 0.000 0.280 120 E C -1.792 174.757 176.600 -0.085 0.000 0.930 120 E CA -0.834 55.484 56.400 -0.137 0.000 0.765 120 E CB 2.013 31.628 29.700 -0.141 0.000 1.219 120 E HN 0.746 nan 8.360 nan 0.000 0.434 121 R N 2.350 122.740 120.500 -0.184 0.000 2.308 121 R HA 0.396 4.736 4.340 -0.000 0.000 0.305 121 R C -0.593 175.513 176.300 -0.324 0.000 1.053 121 R CA 0.075 55.845 56.100 -0.550 0.000 0.957 121 R CB 0.652 30.564 30.300 -0.646 0.000 1.022 121 R HN 0.596 nan 8.270 nan 0.000 0.461 122 E N 2.045 122.059 120.200 -0.309 0.000 2.433 122 E HA 0.045 4.395 4.350 -0.000 0.000 0.273 122 E C -0.376 176.124 176.600 -0.167 0.000 0.950 122 E CA -0.821 55.468 56.400 -0.184 0.000 0.796 122 E CB 1.878 31.507 29.700 -0.119 0.000 1.330 122 E HN 0.473 nan 8.360 nan 0.000 0.455 123 Q N 0.098 119.830 119.800 -0.114 0.000 2.033 123 Q HA 0.009 4.349 4.340 -0.000 0.000 0.196 123 Q C 0.079 176.038 176.000 -0.069 0.000 0.970 123 Q CA 1.355 57.106 55.803 -0.086 0.000 0.828 123 Q CB 0.222 28.936 28.738 -0.039 0.000 0.895 123 Q HN 0.631 nan 8.270 nan 0.000 0.440 124 C N -1.065 118.201 119.300 -0.057 0.000 3.082 124 C HA 0.909 5.369 4.460 -0.000 0.000 0.324 124 C C -1.242 173.731 174.990 -0.029 0.000 1.210 124 C CA -1.344 57.651 59.018 -0.037 0.000 1.366 124 C CB 1.659 29.381 27.740 -0.031 0.000 1.756 124 C HN 0.388 nan 8.230 nan 0.000 0.485 125 R N 1.503 121.996 120.500 -0.012 0.000 2.515 125 R HA 0.746 5.086 4.340 -0.000 0.000 0.278 125 R C -0.950 175.339 176.300 -0.019 0.000 1.107 125 R CA 0.187 56.287 56.100 -0.001 0.000 0.945 125 R CB 1.261 31.578 30.300 0.029 0.000 1.219 125 R HN 1.634 nan 8.270 nan 0.000 0.434 126 A N 2.152 124.954 122.820 -0.031 0.000 2.312 126 A HA 0.824 5.144 4.320 -0.000 0.000 0.326 126 A C -0.296 177.206 177.584 -0.137 0.000 1.172 126 A CA -0.160 51.833 52.037 -0.074 0.000 0.821 126 A CB 1.324 20.275 19.000 -0.081 0.000 1.166 126 A HN 0.841 nan 8.150 nan 0.000 0.493 127 G N -0.368 108.294 108.800 -0.230 0.000 2.571 127 G HA2 0.782 4.742 3.960 -0.000 0.000 0.304 127 G HA3 0.782 4.742 3.960 -0.000 0.000 0.304 127 G C 0.056 174.837 174.900 -0.199 0.000 1.314 127 G CA 0.103 44.963 45.100 -0.400 0.000 0.975 127 G HN 2.234 nan 8.290 nan 0.000 0.485 128 G N -0.343 108.396 108.800 -0.103 0.000 2.526 128 G HA2 0.342 4.302 3.960 -0.000 0.000 0.250 128 G HA3 0.342 4.302 3.960 -0.000 0.000 0.250 128 G C 1.239 176.077 174.900 -0.104 0.000 1.289 128 G CA 0.634 45.686 45.100 -0.080 0.000 0.947 128 G HN 1.942 nan 8.290 nan 0.000 0.517 129 A N -0.507 122.215 122.820 -0.163 0.000 1.870 129 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 129 A C 2.816 180.179 177.584 -0.369 0.000 1.224 129 A CA 4.170 56.030 52.037 -0.294 0.000 0.650 129 A CB -1.094 17.569 19.000 -0.563 0.000 0.836 129 A HN 2.528 nan 8.150 nan 0.000 0.454 130 A N -0.987 121.565 122.820 -0.447 0.000 2.259 130 A HA 0.511 4.831 4.320 -0.000 0.000 0.208 130 A C 2.061 179.545 177.584 -0.166 0.000 1.201 130 A CA 1.193 53.066 52.037 -0.274 0.000 0.824 130 A CB -0.848 17.974 19.000 -0.297 0.000 0.838 130 A HN 1.125 nan 8.150 nan 0.000 0.485 131 A N 0.843 123.581 122.820 -0.137 0.000 1.927 131 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 131 A C 2.483 180.040 177.584 -0.045 0.000 1.185 131 A CA 2.372 54.357 52.037 -0.087 0.000 0.639 131 A CB -0.958 18.017 19.000 -0.042 0.000 0.820 131 A HN 1.093 nan 8.150 nan 0.000 0.451 132 S N -0.907 114.779 115.700 -0.023 0.000 2.447 132 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 132 S C 1.532 176.130 174.600 -0.004 0.000 1.006 132 S CA 1.419 59.619 58.200 -0.001 0.000 0.957 132 S CB -0.385 62.824 63.200 0.016 0.000 0.773 132 S HN 0.280 nan 8.310 nan 0.000 0.507 133 L N 0.782 121.991 121.223 -0.022 0.000 2.270 133 L HA 0.320 4.660 4.340 -0.000 0.000 0.210 133 L C 2.335 179.183 176.870 -0.037 0.000 1.104 133 L CA 0.913 55.735 54.840 -0.031 0.000 0.804 133 L CB -0.366 41.666 42.059 -0.046 0.000 0.937 133 L HN 0.331 nan 8.230 nan 0.000 0.450 134 I N -1.845 118.694 120.570 -0.053 0.000 2.429 134 I HA -0.145 4.025 4.170 -0.000 0.000 0.247 134 I C 2.264 178.419 176.117 0.063 0.000 1.099 134 I CA 0.565 61.859 61.300 -0.011 0.000 1.422 134 I CB -0.314 37.622 38.000 -0.107 0.000 1.112 134 I HN 0.194 nan 8.210 nan 0.000 0.430 135 M N 0.886 120.496 119.600 0.017 0.000 2.089 135 M HA -0.149 4.330 4.480 -0.000 0.000 0.257 135 M C -0.128 176.190 176.300 0.029 0.000 1.071 135 M CA 2.281 57.590 55.300 0.014 0.000 1.096 135 M CB -2.628 29.973 32.600 0.002 0.000 1.330 135 M HN 0.047 nan 8.290 nan 0.000 0.403 136 P HA -0.192 nan 4.420 nan 0.000 0.215 136 P C 1.686 179.043 177.300 0.095 0.000 1.157 136 P CA 1.178 64.311 63.100 0.055 0.000 0.874 136 P CB -0.389 31.347 31.700 0.059 0.000 0.790 137 F N 0.180 120.107 119.950 -0.038 0.000 2.069 137 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 137 F C 1.847 177.621 175.800 -0.043 0.000 1.113 137 F CA 1.510 59.488 58.000 -0.036 0.000 1.214 137 F CB -1.184 37.790 39.000 -0.044 0.000 0.978 137 F HN -0.247 nan 8.300 nan 0.000 0.474 138 L N 0.576 121.713 121.223 -0.143 0.000 2.083 138 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 138 L C 2.221 178.949 176.870 -0.237 0.000 1.083 138 L CA 1.701 56.379 54.840 -0.269 0.000 0.752 138 L CB -1.306 40.681 42.059 -0.120 0.000 0.899 138 L HN 0.150 nan 8.230 nan 0.000 0.433 139 D N -1.041 119.277 120.400 -0.136 0.000 2.144 139 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 139 D C 1.916 178.133 176.300 -0.138 0.000 0.984 139 D CA 1.169 55.098 54.000 -0.119 0.000 0.834 139 D CB -0.118 40.646 40.800 -0.058 0.000 0.955 139 D HN 0.493 nan 8.370 nan 0.000 0.465 140 N N 0.102 118.726 118.700 -0.126 0.000 2.148 140 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 140 N C 1.461 176.892 175.510 -0.131 0.000 1.031 140 N CA 0.635 53.635 53.050 -0.083 0.000 0.848 140 N CB 0.284 38.759 38.487 -0.020 0.000 1.005 140 N HN 0.015 nan 8.380 nan 0.000 0.427 141 Q N 0.170 119.770 119.800 -0.334 0.000 2.398 141 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 141 Q C 1.794 177.505 176.000 -0.482 0.000 0.932 141 Q CA 0.384 55.971 55.803 -0.359 0.000 0.916 141 Q CB 0.702 29.047 28.738 -0.654 0.000 1.024 141 Q HN 0.318 nan 8.270 nan 0.000 0.504 142 V N 0.708 120.285 119.914 -0.561 0.000 2.806 142 V HA 0.039 4.159 4.120 -0.000 0.000 0.239 142 V C 1.142 176.699 176.094 -0.895 0.000 1.113 142 V CA 0.705 62.604 62.300 -0.669 0.000 1.137 142 V CB 0.076 31.653 31.823 -0.411 0.000 0.865 142 V HN 0.254 nan 8.190 nan 0.000 0.482 143 N N -0.441 117.902 118.700 -0.596 0.000 2.235 143 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 143 N C 0.824 176.153 175.510 -0.302 0.000 1.122 143 N CA 0.132 52.912 53.050 -0.449 0.000 0.845 143 N CB 0.567 38.921 38.487 -0.221 0.000 1.004 143 N HN 0.302 nan 8.380 nan 0.000 0.499 144 F N -0.041 119.829 119.950 -0.133 0.000 2.093 144 F HA -0.378 4.149 4.527 -0.000 0.000 0.422 144 F C 0.623 176.379 175.800 -0.074 0.000 1.007 144 F CA 1.448 59.386 58.000 -0.103 0.000 1.756 144 F CB -1.376 37.567 39.000 -0.095 0.000 0.985 144 F HN 0.122 nan 8.300 nan 0.000 0.233 145 Y N 0.602 120.958 120.300 0.093 0.000 2.429 145 Y HA 0.618 5.168 4.550 -0.000 0.000 0.342 145 Y C 0.074 176.027 175.900 0.088 0.000 1.004 145 Y CA -1.415 56.721 58.100 0.060 0.000 1.075 145 Y CB 1.048 39.519 38.460 0.019 0.000 1.214 145 Y HN 0.092 nan 8.280 nan 0.000 0.455 146 L N 3.441 124.803 121.223 0.232 0.000 2.464 146 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 146 L C 0.487 177.622 176.870 0.441 0.000 1.199 146 L CA -0.569 54.433 54.840 0.271 0.000 0.818 146 L CB 0.453 42.593 42.059 0.134 0.000 1.102 146 L HN 0.664 nan 8.230 nan 0.000 0.473 147 S N 0.101 115.959 115.700 0.264 0.000 2.713 147 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 147 S C 0.766 175.343 174.600 -0.038 0.000 1.161 147 S CA -0.629 57.660 58.200 0.148 0.000 0.999 147 S CB 1.805 65.025 63.200 0.033 0.000 1.039 147 S HN 0.462 nan 8.310 nan 0.000 0.548 148 V N 1.000 120.529 119.914 -0.642 0.000 2.469 148 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 148 V C 2.126 178.070 176.094 -0.250 0.000 1.064 148 V CA 2.437 64.229 62.300 -0.847 0.000 1.066 148 V CB -1.140 30.048 31.823 -1.059 0.000 0.667 148 V HN 0.932 nan 8.190 nan 0.000 0.461 149 E N 0.005 120.112 120.200 -0.155 0.000 2.072 149 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 149 E C 2.159 178.750 176.600 -0.015 0.000 0.985 149 E CA 1.387 57.749 56.400 -0.063 0.000 0.801 149 E CB -0.290 29.384 29.700 -0.043 0.000 0.750 149 E HN 0.658 nan 8.360 nan 0.000 0.452 150 E N 0.261 120.468 120.200 0.012 0.000 2.106 150 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 150 E C 1.892 178.527 176.600 0.060 0.000 0.984 150 E CA 0.683 57.108 56.400 0.041 0.000 0.806 150 E CB -0.168 29.568 29.700 0.060 0.000 0.750 150 E HN 0.081 nan 8.360 nan 0.000 0.458 151 V N 0.941 120.917 119.914 0.104 0.000 2.343 151 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 151 V C 2.253 178.409 176.094 0.104 0.000 1.051 151 V CA 1.416 63.805 62.300 0.147 0.000 1.036 151 V CB -0.439 31.576 31.823 0.320 0.000 0.654 151 V HN 0.336 nan 8.190 nan 0.000 0.451 152 I N 0.061 120.670 120.570 0.065 0.000 2.335 152 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 152 I C 2.358 178.475 176.117 0.000 0.000 1.129 152 I CA 1.663 62.985 61.300 0.036 0.000 1.402 152 I CB -1.175 36.832 38.000 0.012 0.000 1.069 152 I HN 0.411 nan 8.210 nan 0.000 0.424 153 K N 0.490 120.894 120.400 0.007 0.000 2.057 153 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 153 K C 2.191 178.830 176.600 0.065 0.000 1.050 153 K CA 0.989 57.278 56.287 0.002 0.000 0.935 153 K CB -0.162 32.346 32.500 0.014 0.000 0.715 153 K HN 0.260 nan 8.250 nan 0.000 0.439 154 L N 0.722 122.004 121.223 0.099 0.000 2.083 154 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 154 L C 2.356 179.365 176.870 0.233 0.000 1.083 154 L CA 0.801 55.749 54.840 0.179 0.000 0.752 154 L CB -0.483 41.611 42.059 0.060 0.000 0.899 154 L HN -0.013 nan 8.230 nan 0.000 0.433 155 V N -0.106 119.912 119.914 0.174 0.000 2.295 155 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 155 V C 2.630 178.889 176.094 0.275 0.000 1.049 155 V CA 1.778 64.224 62.300 0.243 0.000 1.024 155 V CB -0.586 31.344 31.823 0.178 0.000 0.648 155 V HN 0.411 nan 8.190 nan 0.000 0.447 156 R N -0.195 120.361 120.500 0.093 0.000 2.081 156 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 156 R C 2.063 178.396 176.300 0.056 0.000 1.131 156 R CA 1.692 57.795 56.100 0.005 0.000 0.960 156 R CB -0.425 29.750 30.300 -0.208 0.000 0.856 156 R HN 0.493 nan 8.270 nan 0.000 0.436 157 D N -0.066 120.370 120.400 0.061 0.000 2.178 157 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 157 D C 1.871 178.132 176.300 -0.065 0.000 0.974 157 D CA 1.030 55.032 54.000 0.003 0.000 0.841 157 D CB -0.065 40.763 40.800 0.046 0.000 0.953 157 D HN 0.003 nan 8.370 nan 0.000 0.478 158 S N -0.168 115.563 115.700 0.051 0.000 2.356 158 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 158 S C 1.738 176.238 174.600 -0.168 0.000 1.032 158 S CA 0.734 58.895 58.200 -0.066 0.000 1.005 158 S CB -0.274 62.966 63.200 0.068 0.000 0.867 158 S HN 0.219 nan 8.310 nan 0.000 0.449 159 F N 1.874 121.798 119.950 -0.044 0.000 2.259 159 F HA -0.063 4.463 4.527 -0.000 0.000 0.298 159 F C 2.884 178.651 175.800 -0.055 0.000 1.088 159 F CA 1.336 59.310 58.000 -0.045 0.000 1.358 159 F CB -0.976 38.004 39.000 -0.033 0.000 1.040 159 F HN 0.270 nan 8.300 nan 0.000 0.505 160 T N -3.856 110.750 114.554 0.087 0.000 2.904 160 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 160 T C 2.138 176.819 174.700 -0.031 0.000 1.059 160 T CA 1.397 63.510 62.100 0.022 0.000 1.137 160 T CB -0.611 68.251 68.868 -0.010 0.000 0.879 160 T HN 0.087 nan 8.240 nan 0.000 0.467 161 S N 1.693 117.337 115.700 -0.093 0.000 2.371 161 S HA 0.194 4.664 4.470 -0.000 0.000 0.224 161 S C 2.633 177.172 174.600 -0.101 0.000 1.029 161 S CA 0.845 58.964 58.200 -0.135 0.000 0.978 161 S CB -0.747 62.300 63.200 -0.255 0.000 0.833 161 S HN 0.737 nan 8.310 nan 0.000 0.466 162 A N 1.172 123.918 122.820 -0.123 0.000 1.933 162 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 162 A C 2.247 179.828 177.584 -0.005 0.000 1.175 162 A CA 1.958 53.937 52.037 -0.098 0.000 0.628 162 A CB -1.259 17.605 19.000 -0.226 0.000 0.814 162 A HN 0.467 nan 8.150 nan 0.000 0.444 163 T N 0.047 114.611 114.554 0.016 0.000 2.881 163 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 163 T C 1.664 176.390 174.700 0.043 0.000 1.068 163 T CA 1.390 63.524 62.100 0.057 0.000 1.131 163 T CB -0.152 68.757 68.868 0.069 0.000 0.871 163 T HN 0.480 nan 8.240 nan 0.000 0.479 164 E N 0.816 121.025 120.200 0.015 0.000 2.158 164 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 164 E C 2.099 178.705 176.600 0.010 0.000 0.982 164 E CA 0.686 57.090 56.400 0.006 0.000 0.823 164 E CB 0.098 29.788 29.700 -0.016 0.000 0.766 164 E HN 0.282 nan 8.360 nan 0.000 0.468 165 R N -0.389 120.120 120.500 0.016 0.000 2.404 165 R HA 0.151 4.491 4.340 -0.000 0.000 0.237 165 R C 0.098 176.415 176.300 0.027 0.000 0.907 165 R CA 0.025 56.133 56.100 0.013 0.000 1.063 165 R CB 0.160 30.459 30.300 -0.000 0.000 1.134 165 R HN 0.151 nan 8.270 nan 0.000 0.529 166 H N 0.780 119.844 119.070 -0.010 0.000 2.589 166 H HA 0.208 4.764 4.556 -0.000 0.000 0.335 166 H C 1.574 176.913 175.328 0.018 0.000 1.019 166 H CA -0.334 55.713 56.048 -0.001 0.000 1.213 166 H CB 1.067 30.818 29.762 -0.018 0.000 1.472 166 H HN -0.012 nan 8.280 nan 0.000 0.508 167 I N 0.985 121.547 120.570 -0.014 0.000 2.850 167 I HA -0.134 4.036 4.170 -0.000 0.000 0.266 167 I C 0.615 176.837 176.117 0.174 0.000 1.257 167 I CA 1.136 62.486 61.300 0.083 0.000 1.465 167 I CB 0.020 38.053 38.000 0.054 0.000 1.091 167 I HN 0.596 nan 8.210 nan 0.000 0.467 168 Q N 1.030 121.054 119.800 0.373 0.000 2.319 168 Q HA 0.284 4.624 4.340 -0.000 0.000 0.202 168 Q C 0.005 176.095 176.000 0.150 0.000 0.896 168 Q CA -0.028 55.921 55.803 0.242 0.000 0.942 168 Q CB 1.065 29.945 28.738 0.237 0.000 1.083 168 Q HN 0.406 nan 8.270 nan 0.000 0.510 169 V N 0.523 120.533 119.914 0.160 0.000 2.398 169 V HA 0.785 4.905 4.120 -0.000 0.000 0.286 169 V C 0.415 176.583 176.094 0.124 0.000 1.026 169 V CA -0.190 62.176 62.300 0.109 0.000 0.868 169 V CB 1.246 33.107 31.823 0.063 0.000 0.982 169 V HN 0.387 nan 8.190 nan 0.000 0.443 170 G N 2.523 111.400 108.800 0.128 0.000 2.333 170 G HA2 0.430 4.390 3.960 -0.000 0.000 0.288 170 G HA3 0.430 4.390 3.960 -0.000 0.000 0.288 170 G C -0.653 174.312 174.900 0.109 0.000 1.286 170 G CA 0.271 45.438 45.100 0.112 0.000 0.865 170 G HN 0.507 nan 8.290 nan 0.000 0.506 171 D N -1.469 118.990 120.400 0.099 0.000 3.821 171 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 171 D C 0.871 177.251 176.300 0.133 0.000 1.303 171 D CA 3.433 57.506 54.000 0.121 0.000 2.340 171 D CB -1.352 39.535 40.800 0.145 0.000 1.233 171 D HN 1.937 nan 8.370 nan 0.000 0.420 172 G N -0.400 108.475 108.800 0.126 0.000 2.632 172 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 172 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 172 G C -2.185 172.692 174.900 -0.039 0.000 1.465 172 G CA -0.337 44.791 45.100 0.047 0.000 0.824 172 G HN 0.276 nan 8.290 nan 0.000 0.509 173 L N 0.420 121.474 121.223 -0.282 0.000 2.343 173 L HA 0.793 5.133 4.340 -0.000 0.000 0.278 173 L C -0.361 176.418 176.870 -0.151 0.000 0.996 173 L CA -0.771 53.893 54.840 -0.294 0.000 0.831 173 L CB 1.742 43.579 42.059 -0.370 0.000 1.232 173 L HN 0.643 nan 8.230 nan 0.000 0.413 174 E N 5.200 125.388 120.200 -0.020 0.000 2.158 174 E HA 0.596 4.946 4.350 -0.000 0.000 0.271 174 E C -1.388 175.203 176.600 -0.015 0.000 0.911 174 E CA -0.539 55.934 56.400 0.121 0.000 0.767 174 E CB 1.218 31.045 29.700 0.213 0.000 1.120 174 E HN 0.691 nan 8.360 nan 0.000 0.405 175 I N 4.449 125.033 120.570 0.024 0.000 2.474 175 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 175 I C -0.992 175.145 176.117 0.033 0.000 1.005 175 I CA -1.132 60.179 61.300 0.018 0.000 1.113 175 I CB 1.404 39.440 38.000 0.061 0.000 1.289 175 I HN 0.396 nan 8.210 nan 0.000 0.436 176 L N 6.844 128.084 121.223 0.029 0.000 2.305 176 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 176 L C -0.574 176.334 176.870 0.065 0.000 1.013 176 L CA -0.170 54.693 54.840 0.038 0.000 0.819 176 L CB 1.397 43.470 42.059 0.024 0.000 1.227 176 L HN 0.373 nan 8.230 nan 0.000 0.417 177 I N 4.150 124.762 120.570 0.070 0.000 2.359 177 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 177 I C -0.342 175.832 176.117 0.095 0.000 0.987 177 I CA -0.423 60.935 61.300 0.096 0.000 1.225 177 I CB 1.732 39.775 38.000 0.071 0.000 1.366 177 I HN 0.116 nan 8.210 nan 0.000 0.466 178 V N 5.490 125.481 119.914 0.127 0.000 2.384 178 V HA 0.743 4.863 4.120 -0.000 0.000 0.287 178 V C 0.172 176.348 176.094 0.136 0.000 1.020 178 V CA -0.369 61.998 62.300 0.111 0.000 0.850 178 V CB 1.465 33.345 31.823 0.096 0.000 0.987 178 V HN 0.938 nan 8.190 nan 0.000 0.436 179 T N 1.398 116.015 114.554 0.104 0.000 2.804 179 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 179 T C -0.278 174.465 174.700 0.071 0.000 1.099 179 T CA -1.067 61.096 62.100 0.105 0.000 1.011 179 T CB 1.855 70.775 68.868 0.088 0.000 1.291 179 T HN 0.692 nan 8.240 nan 0.000 0.523 183 G N 0.187 109.009 108.800 0.037 0.000 2.342 183 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 183 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 183 G C -1.366 173.561 174.900 0.045 0.000 1.243 183 G CA -0.363 44.759 45.100 0.037 0.000 1.083 183 G HN 0.181 nan 8.290 nan 0.000 0.500 184 V N 1.182 121.121 119.914 0.042 0.000 2.417 184 V HA 0.767 4.887 4.120 -0.000 0.000 0.291 184 V C 0.576 176.692 176.094 0.036 0.000 1.024 184 V CA -0.368 61.960 62.300 0.046 0.000 0.861 184 V CB 1.399 33.252 31.823 0.050 0.000 0.985 184 V HN 0.930 nan 8.190 nan 0.000 0.436 185 R N 3.786 124.308 120.500 0.036 0.000 2.778 185 R HA 0.702 5.042 4.340 -0.000 0.000 0.277 185 R C -1.045 175.272 176.300 0.027 0.000 0.977 185 R CA -0.849 55.267 56.100 0.026 0.000 0.950 185 R CB 1.920 32.232 30.300 0.020 0.000 1.165 185 R HN 0.683 nan 8.270 nan 0.000 0.474 186 K N 1.597 122.008 120.400 0.018 0.000 2.316 186 K HA 0.342 4.662 4.320 -0.000 0.000 0.251 186 K C -1.185 175.419 176.600 0.007 0.000 0.934 186 K CA -0.694 55.605 56.287 0.020 0.000 0.802 186 K CB 2.361 34.872 32.500 0.018 0.000 1.171 186 K HN 0.504 nan 8.250 nan 0.000 0.426 187 E N 1.698 121.906 120.200 0.013 0.000 2.288 187 E HA 0.405 4.755 4.350 -0.000 0.000 0.268 187 E C -1.609 174.946 176.600 -0.075 0.000 0.885 187 E CA -0.867 55.497 56.400 -0.060 0.000 0.767 187 E CB 2.139 31.843 29.700 0.007 0.000 1.220 187 E HN 0.305 nan 8.360 nan 0.000 0.427 188 F N 2.304 121.961 119.950 -0.489 0.000 2.556 188 F HA 0.513 5.040 4.527 -0.000 0.000 0.314 188 F C -1.850 173.516 175.800 -0.723 0.000 1.106 188 F CA -0.518 57.235 58.000 -0.412 0.000 0.911 188 F CB 1.148 40.007 39.000 -0.235 0.000 1.190 188 F HN 0.386 nan 8.300 nan 0.000 0.448 189 Y N 3.151 122.855 120.300 -0.994 0.000 2.492 189 Y HA 0.372 4.922 4.550 -0.000 0.000 0.346 189 Y C -0.297 175.021 175.900 -0.970 0.000 0.997 189 Y CA -1.156 56.503 58.100 -0.736 0.000 1.025 189 Y CB 1.661 39.906 38.460 -0.359 0.000 1.263 189 Y HN 0.455 nan 8.280 nan 0.000 0.454 190 E N 3.158 123.113 120.200 -0.408 0.000 2.373 190 E HA 0.415 4.765 4.350 -0.000 0.000 0.263 190 E C -0.943 175.592 176.600 -0.108 0.000 1.073 190 E CA -0.213 56.049 56.400 -0.229 0.000 0.894 190 E CB 1.398 31.072 29.700 -0.042 0.000 1.008 190 E HN 0.508 nan 8.360 nan 0.000 0.420 191 L N 1.328 122.525 121.223 -0.044 0.000 2.333 191 L HA 0.369 4.709 4.340 -0.000 0.000 0.263 191 L C 0.098 176.988 176.870 0.034 0.000 1.014 191 L CA -1.065 53.778 54.840 0.005 0.000 0.820 191 L CB 1.808 43.886 42.059 0.031 0.000 1.352 191 L HN 0.267 nan 8.230 nan 0.000 0.421 192 K N 0.705 121.128 120.400 0.038 0.000 2.527 192 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 192 K C 0.333 176.966 176.600 0.056 0.000 0.981 192 K CA 0.395 56.707 56.287 0.042 0.000 1.009 192 K CB 0.539 33.061 32.500 0.036 0.000 0.895 192 K HN 0.431 nan 8.250 nan 0.000 0.493 193 R N 1.447 121.980 120.500 0.055 0.000 2.359 193 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 193 R C 0.101 176.438 176.300 0.062 0.000 0.913 193 R CA -0.062 56.077 56.100 0.064 0.000 1.075 193 R CB -0.019 30.320 30.300 0.063 0.000 1.087 193 R HN 0.692 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.433 120.400 0.055 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.032 54.000 0.053 0.000 0.868 194 D CB 0.000 40.825 40.800 0.042 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683