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 1aur_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEPLILQPA KPADACVIWL HGLGADRYDF MPVAEALQES LLTTRFVLPQ DATA SEQUENCE APTRPVTING GYEMPSWYDI KAMSPARSIS LEELEVSAKM VTDLIEAQKR DATA SEQUENCE TGIDASRIFL AGFSQGGAVV FHTAFINWQG PLGGVIALST YAPTFGDELE DATA SEQUENCE LSASQQRIPA LCLHGQYDDV VQNAMGRSAF EHLKSRGVTV TWQEYPMGHE DATA SEQUENCE VLPQEIHDIG AWLAARLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 T N 1.826 116.393 114.554 0.022 0.000 2.939 2 T HA 0.192 4.542 4.350 -0.000 0.000 0.319 2 T C 0.050 174.770 174.700 0.033 0.000 1.082 2 T CA 1.136 63.251 62.100 0.024 0.000 1.133 2 T CB 0.612 69.492 68.868 0.020 0.000 1.019 2 T HN 0.546 nan 8.240 nan 0.000 0.548 3 E N 4.018 124.234 120.200 0.027 0.000 2.248 3 E HA 0.493 4.842 4.350 -0.000 0.000 0.272 3 E C -2.145 174.466 176.600 0.019 0.000 1.008 3 E CA -2.040 54.377 56.400 0.029 0.000 0.856 3 E CB 0.745 30.458 29.700 0.023 0.000 1.120 3 E HN 0.493 nan 8.360 nan 0.000 0.397 4 P HA 0.002 nan 4.420 nan 0.000 0.269 4 P C -0.634 176.653 177.300 -0.023 0.000 1.211 4 P CA 0.036 63.152 63.100 0.027 0.000 0.781 4 P CB 0.396 32.126 31.700 0.049 0.000 0.877 5 L N 3.013 124.204 121.223 -0.053 0.000 2.255 5 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 5 L C -0.574 176.295 176.870 -0.002 0.000 1.046 5 L CA -0.548 54.240 54.840 -0.087 0.000 0.816 5 L CB 0.033 41.961 42.059 -0.219 0.000 1.197 5 L HN 0.240 nan 8.230 nan 0.000 0.427 6 I N 5.948 126.527 120.570 0.015 0.000 2.307 6 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 6 I C -0.307 175.844 176.117 0.056 0.000 1.021 6 I CA 0.086 61.415 61.300 0.049 0.000 1.224 6 I CB 1.111 39.136 38.000 0.042 0.000 1.376 6 I HN 0.410 nan 8.210 nan 0.000 0.470 7 L N 6.765 128.043 121.223 0.092 0.000 2.260 7 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 7 L C 0.109 177.051 176.870 0.121 0.000 1.057 7 L CA -0.635 54.259 54.840 0.090 0.000 0.811 7 L CB 0.353 42.463 42.059 0.085 0.000 1.184 7 L HN 0.471 nan 8.230 nan 0.000 0.429 8 Q N 4.721 124.570 119.800 0.082 0.000 2.259 8 Q HA 0.426 4.766 4.340 -0.000 0.000 0.249 8 Q C -2.096 173.955 176.000 0.085 0.000 0.914 8 Q CA -1.634 54.216 55.803 0.079 0.000 0.904 8 Q CB 1.642 30.411 28.738 0.052 0.000 1.213 8 Q HN 0.365 nan 8.270 nan 0.000 0.428 9 P HA 0.142 nan 4.420 nan 0.000 0.279 9 P C -0.294 177.040 177.300 0.056 0.000 1.282 9 P CA -0.125 63.028 63.100 0.089 0.000 0.788 9 P CB 0.624 32.381 31.700 0.096 0.000 1.139 10 A N -0.279 122.571 122.820 0.049 0.000 2.016 10 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 10 A C 1.019 178.621 177.584 0.030 0.000 1.162 10 A CA 1.201 53.258 52.037 0.034 0.000 0.662 10 A CB -0.380 18.637 19.000 0.029 0.000 0.812 10 A HN 0.433 nan 8.150 nan 0.000 0.450 11 K N -0.071 120.349 120.400 0.035 0.000 2.295 11 K HA 0.417 4.737 4.320 -0.000 0.000 0.239 11 K C -2.938 173.681 176.600 0.031 0.000 0.991 11 K CA -2.593 53.712 56.287 0.029 0.000 0.845 11 K CB 0.870 33.386 32.500 0.027 0.000 1.197 11 K HN -0.127 nan 8.250 nan 0.000 0.441 12 P HA -0.122 nan 4.420 nan 0.000 0.255 12 P C -0.661 176.655 177.300 0.027 0.000 1.161 12 P CA 0.324 63.439 63.100 0.024 0.000 0.768 12 P CB -0.099 31.612 31.700 0.019 0.000 0.746 13 A N 4.093 126.931 122.820 0.029 0.000 2.546 13 A HA 0.087 4.407 4.320 -0.000 0.000 0.243 13 A C 0.881 178.478 177.584 0.022 0.000 1.063 13 A CA 0.296 52.350 52.037 0.029 0.000 0.757 13 A CB -0.204 18.812 19.000 0.028 0.000 0.991 13 A HN 0.623 nan 8.150 nan 0.000 0.503 14 D N -0.070 120.344 120.400 0.023 0.000 2.539 14 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 14 D C 0.011 176.325 176.300 0.024 0.000 1.256 14 D CA 0.598 54.610 54.000 0.020 0.000 0.810 14 D CB 0.006 40.818 40.800 0.020 0.000 1.090 14 D HN 0.687 nan 8.370 nan 0.000 0.519 15 A N -0.745 122.090 122.820 0.025 0.000 2.569 15 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 15 A C -1.488 176.093 177.584 -0.005 0.000 1.136 15 A CA -0.808 51.252 52.037 0.038 0.000 0.710 15 A CB 1.963 21.011 19.000 0.081 0.000 1.303 15 A HN 0.337 nan 8.150 nan 0.000 0.413 16 C N 0.720 120.018 119.300 -0.004 0.000 2.642 16 C HA 0.648 5.108 4.460 -0.000 0.000 0.344 16 C C -1.420 173.512 174.990 -0.097 0.000 1.110 16 C CA -0.250 58.717 59.018 -0.086 0.000 1.298 16 C CB 0.503 28.206 27.740 -0.062 0.000 1.827 16 C HN 0.810 nan 8.230 nan 0.000 0.467 17 V N 7.608 127.322 119.914 -0.333 0.000 2.334 17 V HA 0.425 4.545 4.120 -0.000 0.000 0.281 17 V C 0.083 176.107 176.094 -0.118 0.000 1.016 17 V CA -0.219 61.915 62.300 -0.276 0.000 0.832 17 V CB 1.223 32.695 31.823 -0.585 0.000 0.999 17 V HN 0.720 nan 8.190 nan 0.000 0.439 18 I N 4.750 125.293 120.570 -0.046 0.000 2.312 18 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 18 I C -0.464 175.678 176.117 0.040 0.000 1.031 18 I CA -0.074 61.228 61.300 0.002 0.000 1.293 18 I CB 0.717 38.666 38.000 -0.086 0.000 1.403 18 I HN 0.580 nan 8.210 nan 0.000 0.484 19 W N 8.182 129.458 121.300 -0.040 0.000 2.417 19 W HA 0.477 5.137 4.660 -0.000 0.000 0.315 19 W C -1.675 174.797 176.519 -0.078 0.000 1.045 19 W CA -0.894 56.395 57.345 -0.092 0.000 1.221 19 W CB 1.696 31.125 29.460 -0.051 0.000 1.309 19 W HN 0.221 nan 8.180 nan 0.000 0.453 20 L N 5.726 126.999 121.223 0.083 0.000 2.307 20 L HA 0.231 4.571 4.340 -0.000 0.000 0.284 20 L C 0.722 177.752 176.870 0.267 0.000 1.023 20 L CA -0.612 54.288 54.840 0.100 0.000 0.810 20 L CB 0.788 42.612 42.059 -0.391 0.000 1.231 20 L HN 0.450 nan 8.230 nan 0.000 0.423 21 H N 0.466 119.944 119.070 0.680 0.000 2.548 21 H HA 0.714 5.270 4.556 -0.000 0.000 0.366 21 H C 0.468 176.234 175.328 0.730 0.000 1.433 21 H CA -0.539 55.931 56.048 0.704 0.000 1.443 21 H CB 0.091 30.178 29.762 0.542 0.000 1.594 21 H HN 0.602 nan 8.280 nan 0.000 0.608 22 G N -0.755 108.580 108.800 0.892 0.000 2.535 22 G HA2 0.348 4.307 3.960 -0.000 0.000 0.303 22 G HA3 0.348 4.307 3.960 -0.000 0.000 0.303 22 G C -0.739 174.509 174.900 0.579 0.000 1.237 22 G CA -0.864 44.676 45.100 0.733 0.000 0.986 22 G HN 0.741 nan 8.290 nan 0.000 0.494 23 L N 0.635 122.080 121.223 0.371 0.000 2.601 23 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 23 L C 1.524 178.493 176.870 0.164 0.000 1.219 23 L CA 2.113 57.073 54.840 0.200 0.000 0.915 23 L CB 0.214 42.343 42.059 0.117 0.000 1.160 23 L HN 1.444 nan 8.230 nan 0.000 0.494 24 G N 2.592 111.442 108.800 0.083 0.000 2.217 24 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.246 24 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.246 24 G C 0.399 175.292 174.900 -0.013 0.000 0.990 24 G CA 0.297 45.418 45.100 0.036 0.000 0.627 24 G HN 1.237 nan 8.290 nan 0.000 0.522 25 A N 0.065 122.870 122.820 -0.024 0.000 2.239 25 A HA 0.763 5.083 4.320 -0.000 0.000 0.303 25 A C 0.266 177.572 177.584 -0.463 0.000 1.114 25 A CA 0.646 52.607 52.037 -0.128 0.000 0.871 25 A CB 0.615 19.634 19.000 0.031 0.000 1.201 25 A HN 0.946 nan 8.150 nan 0.000 0.506 26 D N -2.287 117.891 120.400 -0.370 0.000 2.687 26 D HA 0.307 4.947 4.640 -0.000 0.000 0.264 26 D C 0.759 176.967 176.300 -0.153 0.000 1.091 26 D CA -0.603 53.166 54.000 -0.386 0.000 1.123 26 D CB 0.452 41.212 40.800 -0.065 0.000 1.407 26 D HN 0.493 nan 8.370 nan 0.000 0.591 27 R N -0.637 119.870 120.500 0.010 0.000 2.357 27 R HA -0.066 4.274 4.340 -0.000 0.000 0.202 27 R C 0.129 176.409 176.300 -0.034 0.000 1.047 27 R CA 0.827 56.977 56.100 0.083 0.000 1.034 27 R CB -0.582 29.698 30.300 -0.034 0.000 0.875 27 R HN 0.501 nan 8.270 nan 0.000 0.473 28 Y N 0.216 120.516 120.300 0.000 0.000 2.457 28 Y HA 0.076 4.626 4.550 -0.000 0.000 0.263 28 Y C 1.565 177.408 175.900 -0.095 0.000 1.164 28 Y CA 0.068 58.144 58.100 -0.040 0.000 1.274 28 Y CB 0.144 38.566 38.460 -0.062 0.000 1.097 28 Y HN 0.127 nan 8.280 nan 0.000 0.523 29 D N 0.109 120.542 120.400 0.055 0.000 2.123 29 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 29 D C 1.104 177.138 176.300 -0.443 0.000 0.992 29 D CA 1.724 55.619 54.000 -0.175 0.000 0.833 29 D CB -0.131 40.614 40.800 -0.092 0.000 0.954 29 D HN 0.287 nan 8.370 nan 0.000 0.455 30 F N -0.450 119.379 119.950 -0.202 0.000 2.678 30 F HA 0.294 4.821 4.527 -0.000 0.000 0.305 30 F C 1.880 177.435 175.800 -0.408 0.000 1.090 30 F CA -0.276 57.463 58.000 -0.435 0.000 1.272 30 F CB -0.127 38.392 39.000 -0.800 0.000 1.060 30 F HN -0.095 nan 8.300 nan 0.000 0.576 31 M N 1.410 120.941 119.600 -0.115 0.000 2.089 31 M HA -0.197 4.283 4.480 -0.000 0.000 0.257 31 M C -1.033 175.163 176.300 -0.173 0.000 1.071 31 M CA 2.471 57.703 55.300 -0.113 0.000 1.096 31 M CB -1.101 31.491 32.600 -0.013 0.000 1.330 31 M HN -0.105 nan 8.290 nan 0.000 0.403 32 P HA -0.120 nan 4.420 nan 0.000 0.216 32 P C 1.685 178.845 177.300 -0.233 0.000 1.150 32 P CA 1.272 64.258 63.100 -0.189 0.000 0.837 32 P CB -0.085 31.502 31.700 -0.188 0.000 0.786 33 V N 0.079 119.817 119.914 -0.294 0.000 2.323 33 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 33 V C 2.464 178.304 176.094 -0.423 0.000 1.041 33 V CA 2.167 64.276 62.300 -0.318 0.000 1.025 33 V CB -1.671 29.948 31.823 -0.340 0.000 0.656 33 V HN 0.081 nan 8.190 nan 0.000 0.451 34 A N -0.411 122.074 122.820 -0.559 0.000 1.933 34 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 34 A C 2.146 179.279 177.584 -0.751 0.000 1.175 34 A CA 1.927 53.400 52.037 -0.941 0.000 0.628 34 A CB -0.447 18.076 19.000 -0.796 0.000 0.814 34 A HN 0.641 nan 8.150 nan 0.000 0.444 35 E N -0.342 119.613 120.200 -0.408 0.000 2.106 35 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 35 E C 2.315 178.790 176.600 -0.209 0.000 0.984 35 E CA 0.761 57.006 56.400 -0.257 0.000 0.806 35 E CB -0.267 29.335 29.700 -0.164 0.000 0.750 35 E HN 0.627 nan 8.360 nan 0.000 0.458 36 A N 1.265 123.961 122.820 -0.206 0.000 1.902 36 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 36 A C 2.167 179.680 177.584 -0.120 0.000 1.181 36 A CA 1.077 53.033 52.037 -0.136 0.000 0.623 36 A CB -0.553 18.376 19.000 -0.118 0.000 0.818 36 A HN 0.135 nan 8.150 nan 0.000 0.443 37 L N -1.267 119.844 121.223 -0.186 0.000 2.156 37 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 37 L C 2.775 179.621 176.870 -0.040 0.000 1.095 37 L CA 1.138 55.921 54.840 -0.095 0.000 0.770 37 L CB -0.444 41.568 42.059 -0.078 0.000 0.914 37 L HN 0.475 nan 8.230 nan 0.000 0.439 38 Q N -0.276 119.454 119.800 -0.118 0.000 2.291 38 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 38 Q C 1.737 177.744 176.000 0.011 0.000 0.970 38 Q CA 0.766 56.572 55.803 0.004 0.000 0.876 38 Q CB 0.189 28.909 28.738 -0.030 0.000 0.935 38 Q HN 0.384 nan 8.270 nan 0.000 0.455 39 E N -0.514 119.673 120.200 -0.022 0.000 2.472 39 E HA -0.076 4.274 4.350 -0.000 0.000 0.200 39 E C 1.240 177.845 176.600 0.007 0.000 1.046 39 E CA 0.535 56.930 56.400 -0.008 0.000 0.871 39 E CB 0.257 29.945 29.700 -0.021 0.000 0.806 39 E HN 0.107 nan 8.360 nan 0.000 0.533 40 S N -0.572 115.138 115.700 0.016 0.000 2.691 40 S HA 0.218 4.688 4.470 -0.000 0.000 0.241 40 S C 0.728 175.352 174.600 0.039 0.000 1.077 40 S CA -0.280 57.933 58.200 0.022 0.000 0.900 40 S CB 0.553 63.763 63.200 0.015 0.000 0.805 40 S HN 0.065 nan 8.310 nan 0.000 0.529 41 L N 3.190 124.456 121.223 0.071 0.000 2.282 41 L HA 0.393 4.733 4.340 -0.000 0.000 0.287 41 L C 0.305 177.235 176.870 0.100 0.000 1.075 41 L CA -0.113 54.782 54.840 0.092 0.000 0.839 41 L CB 0.565 42.714 42.059 0.150 0.000 1.219 41 L HN 0.235 nan 8.230 nan 0.000 0.434 42 L N 1.772 123.034 121.223 0.065 0.000 2.558 42 L HA 0.023 4.363 4.340 -0.000 0.000 0.225 42 L C 1.517 178.423 176.870 0.060 0.000 1.128 42 L CA 0.573 55.447 54.840 0.057 0.000 0.868 42 L CB -0.162 41.919 42.059 0.038 0.000 1.006 42 L HN 0.754 nan 8.230 nan 0.000 0.454 43 T N -5.433 109.158 114.554 0.063 0.000 3.200 43 T HA 0.162 4.512 4.350 -0.000 0.000 0.284 43 T C 0.456 175.191 174.700 0.058 0.000 1.009 43 T CA -0.228 61.904 62.100 0.053 0.000 0.907 43 T CB 0.190 69.082 68.868 0.039 0.000 1.120 43 T HN -0.112 nan 8.240 nan 0.000 0.534 44 T N 2.616 117.224 114.554 0.090 0.000 2.770 44 T HA 0.513 4.862 4.350 -0.000 0.000 0.283 44 T C -0.402 174.353 174.700 0.092 0.000 0.988 44 T CA -0.685 61.448 62.100 0.056 0.000 0.957 44 T CB 1.949 70.850 68.868 0.054 0.000 0.930 44 T HN 0.315 nan 8.240 nan 0.000 0.443 45 R N 2.520 123.012 120.500 -0.012 0.000 2.349 45 R HA 0.513 4.853 4.340 -0.000 0.000 0.299 45 R C -1.347 174.890 176.300 -0.106 0.000 1.027 45 R CA -0.479 55.651 56.100 0.050 0.000 0.958 45 R CB 0.430 30.748 30.300 0.029 0.000 1.047 45 R HN 0.422 nan 8.270 nan 0.000 0.468 46 F N 4.613 124.597 119.950 0.056 0.000 2.402 46 F HA 0.254 4.781 4.527 -0.000 0.000 0.355 46 F C -0.137 175.698 175.800 0.057 0.000 1.123 46 F CA -0.760 57.283 58.000 0.073 0.000 1.021 46 F CB 2.020 41.058 39.000 0.064 0.000 1.160 46 F HN 0.228 nan 8.300 nan 0.000 0.451 47 V N 5.880 125.884 119.914 0.149 0.000 2.328 47 V HA 0.599 4.719 4.120 -0.000 0.000 0.278 47 V C -0.924 175.259 176.094 0.148 0.000 1.021 47 V CA -0.581 61.789 62.300 0.117 0.000 0.838 47 V CB 0.979 32.838 31.823 0.059 0.000 0.999 47 V HN 0.624 nan 8.190 nan 0.000 0.447 48 L N 9.234 130.545 121.223 0.146 0.000 2.287 48 L HA 0.538 4.878 4.340 -0.000 0.000 0.280 48 L C -2.066 174.908 176.870 0.174 0.000 1.055 48 L CA -1.720 53.232 54.840 0.187 0.000 0.863 48 L CB 1.219 43.373 42.059 0.158 0.000 1.245 48 L HN 0.462 nan 8.230 nan 0.000 0.432 49 P HA 0.061 nan 4.420 nan 0.000 0.275 49 P C -1.168 176.350 177.300 0.364 0.000 1.266 49 P CA -0.453 62.806 63.100 0.266 0.000 0.793 49 P CB 0.975 32.861 31.700 0.309 0.000 1.074 50 Q N -0.166 119.796 119.800 0.270 0.000 2.340 50 Q HA 0.579 4.919 4.340 -0.000 0.000 0.268 50 Q C -0.855 175.075 176.000 -0.118 0.000 1.031 50 Q CA -0.965 54.956 55.803 0.196 0.000 0.804 50 Q CB 1.552 30.331 28.738 0.068 0.000 1.286 50 Q HN 0.552 nan 8.270 nan 0.000 0.448 51 A N 5.524 127.921 122.820 -0.706 0.000 2.540 51 A HA 0.318 4.637 4.320 -0.000 0.000 0.239 51 A C -2.192 175.131 177.584 -0.435 0.000 1.061 51 A CA -0.800 50.450 52.037 -1.312 0.000 0.758 51 A CB -0.345 17.542 19.000 -1.856 0.000 0.991 51 A HN 0.594 nan 8.150 nan 0.000 0.502 52 P HA 0.134 nan 4.420 nan 0.000 0.272 52 P C -0.220 177.020 177.300 -0.099 0.000 1.230 52 P CA -0.016 63.026 63.100 -0.098 0.000 0.788 52 P CB 0.353 32.042 31.700 -0.017 0.000 0.949 53 T N 3.339 117.856 114.554 -0.062 0.000 2.723 53 T HA 0.326 4.676 4.350 -0.000 0.000 0.297 53 T C 0.313 174.993 174.700 -0.034 0.000 0.925 53 T CA -0.208 61.860 62.100 -0.054 0.000 1.030 53 T CB -0.123 68.715 68.868 -0.050 0.000 0.905 53 T HN 0.304 nan 8.240 nan 0.000 0.502 54 R N 3.434 123.918 120.500 -0.027 0.000 2.837 54 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 54 R C -2.981 173.320 176.300 0.001 0.000 0.993 54 R CA -2.519 53.576 56.100 -0.007 0.000 0.931 54 R CB 1.121 31.425 30.300 0.007 0.000 1.206 54 R HN 0.268 nan 8.270 nan 0.000 0.474 55 P HA -0.075 nan 4.420 nan 0.000 0.261 55 P C -0.863 176.460 177.300 0.040 0.000 1.173 55 P CA 0.278 63.393 63.100 0.026 0.000 0.760 55 P CB 0.427 32.142 31.700 0.024 0.000 0.783 56 V N 4.258 124.208 119.914 0.059 0.000 2.357 56 V HA 0.103 4.222 4.120 -0.000 0.000 0.284 56 V C 1.419 177.549 176.094 0.059 0.000 1.018 56 V CA -0.062 62.270 62.300 0.053 0.000 0.841 56 V CB 1.057 32.910 31.823 0.050 0.000 0.991 56 V HN 0.545 nan 8.190 nan 0.000 0.437 57 T N 4.888 119.474 114.554 0.053 0.000 2.652 57 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 57 T C 1.753 176.480 174.700 0.045 0.000 1.039 57 T CA 2.472 64.602 62.100 0.050 0.000 1.153 57 T CB -0.259 68.639 68.868 0.051 0.000 0.863 57 T HN 0.827 nan 8.240 nan 0.000 0.428 58 I N -0.619 119.976 120.570 0.042 0.000 3.083 58 I HA 0.077 4.247 4.170 -0.000 0.000 0.273 58 I C 1.388 177.519 176.117 0.022 0.000 1.297 58 I CA 1.186 62.505 61.300 0.031 0.000 1.452 58 I CB -0.276 37.742 38.000 0.029 0.000 1.078 58 I HN -0.032 nan 8.210 nan 0.000 0.484 59 N N 1.359 120.078 118.700 0.031 0.000 2.214 59 N HA 0.221 4.960 4.740 -0.000 0.000 0.214 59 N C 1.070 176.612 175.510 0.053 0.000 1.132 59 N CA 0.790 53.852 53.050 0.019 0.000 0.856 59 N CB 1.014 39.507 38.487 0.009 0.000 1.020 59 N HN 0.575 nan 8.380 nan 0.000 0.509 60 G N -0.311 108.526 108.800 0.060 0.000 2.130 60 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 60 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 60 G C 0.842 175.795 174.900 0.089 0.000 0.999 60 G CA 0.213 45.355 45.100 0.069 0.000 0.686 60 G HN 0.621 nan 8.290 nan 0.000 0.515 61 G N -1.369 107.483 108.800 0.086 0.000 2.196 61 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.268 61 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.268 61 G C 0.559 175.518 174.900 0.098 0.000 0.975 61 G CA 0.868 46.012 45.100 0.074 0.000 0.648 61 G HN 2.041 nan 8.290 nan 0.000 0.538 62 Y N 2.092 122.391 120.300 -0.001 0.000 2.810 62 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 62 Y C 0.875 176.769 175.900 -0.010 0.000 1.243 62 Y CA 0.700 58.796 58.100 -0.006 0.000 1.537 62 Y CB 0.403 38.859 38.460 -0.006 0.000 1.265 62 Y HN 0.414 nan 8.280 nan 0.000 0.572 63 E N 7.582 127.680 120.200 -0.170 0.000 2.259 63 E HA 0.378 4.728 4.350 -0.000 0.000 0.281 63 E C -0.362 176.225 176.600 -0.020 0.000 1.027 63 E CA -0.349 56.000 56.400 -0.084 0.000 0.838 63 E CB 0.806 30.425 29.700 -0.135 0.000 1.066 63 E HN 0.644 nan 8.360 nan 0.000 0.401 64 M N 0.393 120.024 119.600 0.051 0.000 2.682 64 M HA 0.514 4.994 4.480 -0.000 0.000 0.272 64 M C -3.008 173.285 176.300 -0.012 0.000 1.232 64 M CA -2.481 52.859 55.300 0.066 0.000 0.849 64 M CB 1.933 34.639 32.600 0.177 0.000 1.695 64 M HN -0.016 nan 8.290 nan 0.000 0.481 65 P HA 0.194 nan 4.420 nan 0.000 0.267 65 P C -1.093 176.126 177.300 -0.136 0.000 1.209 65 P CA 0.323 63.345 63.100 -0.130 0.000 0.763 65 P CB 0.716 32.299 31.700 -0.195 0.000 0.816 66 S N 2.587 118.156 115.700 -0.218 0.000 2.626 66 S HA 0.257 4.727 4.470 -0.000 0.000 0.275 66 S C -0.159 174.329 174.600 -0.186 0.000 1.175 66 S CA -0.599 57.490 58.200 -0.184 0.000 0.982 66 S CB 0.194 63.345 63.200 -0.082 0.000 1.093 66 S HN 0.377 nan 8.310 nan 0.000 0.472 67 W N 4.138 125.409 121.300 -0.048 0.000 2.595 67 W HA 0.193 4.852 4.660 -0.000 0.000 0.257 67 W C 0.452 177.026 176.519 0.092 0.000 1.267 67 W CA -0.033 57.314 57.345 0.003 0.000 1.300 67 W CB 0.149 29.625 29.460 0.026 0.000 1.120 67 W HN 0.776 nan 8.180 nan 0.000 0.618 68 Y N -3.917 116.523 120.300 0.233 0.000 2.765 68 Y HA 0.237 4.787 4.550 -0.000 0.000 0.350 68 Y C -1.359 174.609 175.900 0.113 0.000 1.196 68 Y CA -2.239 55.944 58.100 0.140 0.000 1.119 68 Y CB 0.003 38.526 38.460 0.106 0.000 1.368 68 Y HN -0.385 nan 8.280 nan 0.000 0.463 69 D N 1.502 122.036 120.400 0.222 0.000 2.351 69 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 69 D C -0.739 175.677 176.300 0.194 0.000 1.137 69 D CA 0.244 54.325 54.000 0.135 0.000 0.879 69 D CB 0.814 41.687 40.800 0.122 0.000 1.181 69 D HN 0.601 nan 8.370 nan 0.000 0.448 70 I N 4.383 125.017 120.570 0.106 0.000 2.306 70 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 70 I C 1.353 177.528 176.117 0.097 0.000 1.036 70 I CA -0.265 61.114 61.300 0.132 0.000 1.221 70 I CB 1.158 39.210 38.000 0.087 0.000 1.385 70 I HN 0.295 nan 8.210 nan 0.000 0.472 71 K N 4.706 125.167 120.400 0.102 0.000 2.356 71 K HA 0.489 4.809 4.320 -0.000 0.000 0.195 71 K C 0.351 176.987 176.600 0.059 0.000 1.037 71 K CA 0.125 56.457 56.287 0.074 0.000 1.014 71 K CB 0.560 33.103 32.500 0.072 0.000 0.815 71 K HN 0.676 nan 8.250 nan 0.000 0.507 72 A N -0.152 122.706 122.820 0.063 0.000 2.586 72 A HA 0.494 4.813 4.320 -0.000 0.000 0.291 72 A C -0.566 177.045 177.584 0.045 0.000 1.062 72 A CA -0.653 51.412 52.037 0.046 0.000 0.666 72 A CB 0.794 19.819 19.000 0.041 0.000 1.281 72 A HN 0.014 nan 8.150 nan 0.000 0.421 73 M N -0.057 119.559 119.600 0.028 0.000 2.470 73 M HA 0.326 4.806 4.480 -0.000 0.000 0.262 73 M C 0.234 176.538 176.300 0.006 0.000 1.211 73 M CA 0.692 56.001 55.300 0.014 0.000 1.125 73 M CB 1.050 33.652 32.600 0.003 0.000 1.480 73 M HN 0.550 nan 8.290 nan 0.000 0.541 74 S N -0.168 115.539 115.700 0.011 0.000 2.560 74 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 74 S C -2.107 172.500 174.600 0.011 0.000 1.141 74 S CA -0.831 57.373 58.200 0.007 0.000 0.902 74 S CB 1.588 64.789 63.200 0.001 0.000 1.104 74 S HN 0.169 nan 8.310 nan 0.000 0.454 75 P HA 0.352 nan 4.420 nan 0.000 0.245 75 P C -0.185 177.122 177.300 0.013 0.000 1.203 75 P CA 0.065 63.171 63.100 0.009 0.000 0.792 75 P CB 0.290 31.994 31.700 0.008 0.000 0.997 76 A N 1.014 123.845 122.820 0.019 0.000 2.287 76 A HA 0.493 4.813 4.320 -0.000 0.000 0.317 76 A C 0.178 177.783 177.584 0.034 0.000 1.220 76 A CA -0.713 51.340 52.037 0.026 0.000 0.835 76 A CB 0.806 19.822 19.000 0.027 0.000 1.180 76 A HN -0.017 nan 8.150 nan 0.000 0.500 77 R N 1.086 121.612 120.500 0.043 0.000 2.582 77 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 77 R C 0.010 176.354 176.300 0.074 0.000 1.078 77 R CA 0.038 56.175 56.100 0.061 0.000 1.127 77 R CB 1.043 31.389 30.300 0.077 0.000 1.038 77 R HN 0.670 nan 8.270 nan 0.000 0.500 78 S N 3.102 118.854 115.700 0.085 0.000 2.614 78 S HA 0.582 5.052 4.470 -0.000 0.000 0.288 78 S C -0.496 174.175 174.600 0.118 0.000 1.137 78 S CA -0.883 57.367 58.200 0.085 0.000 0.992 78 S CB 0.680 63.920 63.200 0.066 0.000 1.026 78 S HN 0.614 nan 8.310 nan 0.000 0.486 79 I N 0.892 121.533 120.570 0.118 0.000 3.322 79 I HA 0.707 4.877 4.170 -0.000 0.000 0.313 79 I C -0.449 175.738 176.117 0.118 0.000 1.129 79 I CA -0.970 60.431 61.300 0.169 0.000 0.963 79 I CB 1.796 39.927 38.000 0.218 0.000 1.273 79 I HN 0.495 nan 8.210 nan 0.000 0.473 80 S N 2.172 117.972 115.700 0.167 0.000 2.411 80 S HA 0.320 4.790 4.470 -0.000 0.000 0.304 80 S C 0.818 175.440 174.600 0.037 0.000 1.098 80 S CA -0.643 57.625 58.200 0.114 0.000 1.068 80 S CB -0.036 63.260 63.200 0.161 0.000 1.032 80 S HN 0.628 nan 8.310 nan 0.000 0.511 81 L N 4.205 125.424 121.223 -0.007 0.000 2.141 81 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 81 L C 2.231 179.079 176.870 -0.037 0.000 1.094 81 L CA 1.516 56.320 54.840 -0.060 0.000 0.763 81 L CB -0.246 41.796 42.059 -0.029 0.000 0.908 81 L HN 0.736 nan 8.230 nan 0.000 0.437 82 E N -0.093 120.115 120.200 0.013 0.000 2.031 82 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 82 E C 1.897 178.524 176.600 0.045 0.000 0.994 82 E CA 1.668 58.086 56.400 0.029 0.000 0.800 82 E CB 0.077 29.802 29.700 0.042 0.000 0.752 82 E HN 0.611 nan 8.360 nan 0.000 0.447 83 E N 0.430 120.679 120.200 0.081 0.000 2.107 83 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 83 E C 2.175 178.863 176.600 0.146 0.000 0.982 83 E CA 0.285 56.761 56.400 0.127 0.000 0.809 83 E CB -0.079 29.724 29.700 0.172 0.000 0.756 83 E HN 0.103 nan 8.360 nan 0.000 0.459 84 L N 2.215 123.497 121.223 0.098 0.000 2.013 84 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 84 L C 1.934 178.729 176.870 -0.126 0.000 1.073 84 L CA 1.906 56.715 54.840 -0.050 0.000 0.753 84 L CB -0.459 41.387 42.059 -0.356 0.000 0.890 84 L HN 0.052 nan 8.230 nan 0.000 0.432 85 E N -0.635 119.494 120.200 -0.117 0.000 2.150 85 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 85 E C 2.155 178.764 176.600 0.015 0.000 0.985 85 E CA 1.596 57.956 56.400 -0.068 0.000 0.814 85 E CB -0.304 29.386 29.700 -0.017 0.000 0.752 85 E HN 0.625 nan 8.360 nan 0.000 0.466 86 V N -1.432 118.509 119.914 0.046 0.000 2.871 86 V HA -0.064 4.056 4.120 -0.000 0.000 0.256 86 V C 2.105 178.260 176.094 0.103 0.000 1.082 86 V CA 1.381 63.726 62.300 0.075 0.000 1.105 86 V CB 0.151 32.024 31.823 0.083 0.000 0.713 86 V HN -0.012 nan 8.190 nan 0.000 0.473 87 S N 0.923 116.699 115.700 0.126 0.000 2.357 87 S HA 0.085 4.554 4.470 -0.000 0.000 0.221 87 S C 2.325 176.927 174.600 0.004 0.000 1.031 87 S CA 1.458 59.752 58.200 0.157 0.000 0.982 87 S CB -0.527 62.838 63.200 0.275 0.000 0.853 87 S HN 0.908 nan 8.310 nan 0.000 0.458 88 A N 1.974 124.773 122.820 -0.034 0.000 1.884 88 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 88 A C 2.012 179.600 177.584 0.007 0.000 1.197 88 A CA 1.889 53.908 52.037 -0.031 0.000 0.637 88 A CB -0.617 18.396 19.000 0.022 0.000 0.827 88 A HN 0.274 nan 8.150 nan 0.000 0.450 89 K N -0.641 119.783 120.400 0.041 0.000 2.152 89 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 89 K C 1.860 178.487 176.600 0.044 0.000 1.048 89 K CA 1.903 58.224 56.287 0.057 0.000 0.933 89 K CB -0.552 31.987 32.500 0.065 0.000 0.721 89 K HN 0.797 nan 8.250 nan 0.000 0.447 90 M N -2.084 117.541 119.600 0.041 0.000 2.514 90 M HA 0.087 4.567 4.480 -0.000 0.000 0.258 90 M C 1.381 177.683 176.300 0.002 0.000 1.119 90 M CA 1.093 56.422 55.300 0.047 0.000 1.111 90 M CB -0.000 32.661 32.600 0.102 0.000 1.390 90 M HN -0.192 nan 8.290 nan 0.000 0.475 91 V N 0.464 120.340 119.914 -0.062 0.000 2.283 91 V HA -0.174 3.945 4.120 -0.000 0.000 0.243 91 V C 2.345 178.334 176.094 -0.175 0.000 1.039 91 V CA 2.348 64.561 62.300 -0.145 0.000 1.016 91 V CB -0.946 30.740 31.823 -0.228 0.000 0.650 91 V HN 0.599 nan 8.190 nan 0.000 0.449 92 T N -0.332 114.130 114.554 -0.153 0.000 2.778 92 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 92 T C 1.542 176.216 174.700 -0.043 0.000 1.050 92 T CA 1.836 63.847 62.100 -0.149 0.000 1.137 92 T CB -0.338 68.571 68.868 0.068 0.000 0.860 92 T HN 0.457 nan 8.240 nan 0.000 0.468 93 D N 0.291 120.686 120.400 -0.008 0.000 2.162 93 D HA 0.050 4.690 4.640 -0.000 0.000 0.203 93 D C 1.844 178.142 176.300 -0.003 0.000 0.967 93 D CA 0.379 54.392 54.000 0.020 0.000 0.840 93 D CB -0.264 40.557 40.800 0.035 0.000 0.972 93 D HN 0.196 nan 8.370 nan 0.000 0.482 94 L N 0.441 121.644 121.223 -0.032 0.000 2.275 94 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 94 L C 2.076 178.904 176.870 -0.070 0.000 1.119 94 L CA 0.865 55.682 54.840 -0.037 0.000 0.790 94 L CB -0.274 41.760 42.059 -0.041 0.000 0.919 94 L HN 0.083 nan 8.230 nan 0.000 0.443 95 I N -1.260 119.234 120.570 -0.126 0.000 2.339 95 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 95 I C 1.868 177.961 176.117 -0.040 0.000 1.096 95 I CA 0.804 62.000 61.300 -0.172 0.000 1.408 95 I CB 0.045 37.773 38.000 -0.454 0.000 1.092 95 I HN 0.203 nan 8.210 nan 0.000 0.423 96 E N 0.537 120.758 120.200 0.034 0.000 2.502 96 E HA 0.002 4.351 4.350 -0.000 0.000 0.194 96 E C 1.763 178.395 176.600 0.055 0.000 1.062 96 E CA 0.443 56.904 56.400 0.102 0.000 0.867 96 E CB 0.207 30.006 29.700 0.164 0.000 0.888 96 E HN 0.452 nan 8.360 nan 0.000 0.510 97 A N 0.343 123.179 122.820 0.027 0.000 1.997 97 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 97 A C 2.001 179.592 177.584 0.013 0.000 1.178 97 A CA 0.251 52.301 52.037 0.021 0.000 0.698 97 A CB 0.226 19.236 19.000 0.017 0.000 0.842 97 A HN 0.025 nan 8.150 nan 0.000 0.458 98 Q N 0.591 120.391 119.800 -0.000 0.000 2.083 98 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 98 Q C 1.796 177.799 176.000 0.005 0.000 0.969 98 Q CA 1.515 57.315 55.803 -0.005 0.000 0.838 98 Q CB -0.394 28.328 28.738 -0.028 0.000 0.900 98 Q HN 0.686 nan 8.270 nan 0.000 0.436 99 K N 0.396 120.806 120.400 0.017 0.000 2.034 99 K HA -0.172 4.148 4.320 -0.000 0.000 0.214 99 K C 2.227 178.842 176.600 0.025 0.000 1.051 99 K CA 1.419 57.724 56.287 0.031 0.000 0.931 99 K CB -0.171 32.367 32.500 0.064 0.000 0.715 99 K HN 0.047 nan 8.250 nan 0.000 0.446 100 R N 0.173 120.689 120.500 0.027 0.000 2.096 100 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 100 R C 2.198 178.508 176.300 0.017 0.000 1.127 100 R CA 1.614 57.727 56.100 0.022 0.000 0.968 100 R CB -0.294 30.020 30.300 0.024 0.000 0.861 100 R HN 0.229 nan 8.270 nan 0.000 0.440 101 T N -1.114 113.449 114.554 0.016 0.000 2.778 101 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 101 T C 1.139 175.847 174.700 0.012 0.000 1.050 101 T CA 1.591 63.699 62.100 0.013 0.000 1.137 101 T CB -0.090 68.785 68.868 0.012 0.000 0.860 101 T HN 0.657 nan 8.240 nan 0.000 0.468 102 G N 0.250 109.057 108.800 0.012 0.000 2.173 102 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.142 102 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.142 102 G C 0.001 174.906 174.900 0.008 0.000 1.019 102 G CA -0.510 44.596 45.100 0.010 0.000 0.699 102 G HN 0.507 nan 8.290 nan 0.000 0.495 103 I N 0.988 121.562 120.570 0.007 0.000 2.499 103 I HA 0.492 4.662 4.170 -0.000 0.000 0.296 103 I C 0.152 176.270 176.117 0.002 0.000 0.992 103 I CA -0.767 60.534 61.300 0.002 0.000 1.297 103 I CB 1.411 39.408 38.000 -0.005 0.000 1.410 103 I HN 0.131 nan 8.210 nan 0.000 0.507 104 D N 3.138 123.535 120.400 -0.004 0.000 2.177 104 D HA 0.412 5.052 4.640 -0.000 0.000 0.247 104 D C 0.824 177.113 176.300 -0.019 0.000 1.063 104 D CA -0.372 53.625 54.000 -0.005 0.000 0.867 104 D CB 1.916 42.711 40.800 -0.008 0.000 1.168 104 D HN 0.607 nan 8.370 nan 0.000 0.445 105 A N 2.496 125.319 122.820 0.006 0.000 2.084 105 A HA -0.152 4.167 4.320 -0.000 0.000 0.221 105 A C 1.903 179.447 177.584 -0.067 0.000 1.161 105 A CA 1.728 53.775 52.037 0.017 0.000 0.653 105 A CB -0.510 18.567 19.000 0.128 0.000 0.802 105 A HN 0.557 nan 8.150 nan 0.000 0.457 106 S N -0.381 115.272 115.700 -0.078 0.000 2.489 106 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 106 S C 1.374 175.833 174.600 -0.234 0.000 0.995 106 S CA 0.856 58.975 58.200 -0.134 0.000 0.934 106 S CB -0.060 63.094 63.200 -0.077 0.000 0.771 106 S HN 0.772 nan 8.310 nan 0.000 0.522 107 R N 0.373 120.764 120.500 -0.181 0.000 2.577 107 R HA 0.402 4.742 4.340 -0.000 0.000 0.344 107 R C -0.656 175.562 176.300 -0.135 0.000 1.037 107 R CA -0.121 55.892 56.100 -0.145 0.000 1.102 107 R CB 0.043 30.364 30.300 0.035 0.000 1.313 107 R HN 0.312 nan 8.270 nan 0.000 0.561 108 I N 1.815 122.238 120.570 -0.246 0.000 2.352 108 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 108 I C -0.420 175.456 176.117 -0.401 0.000 1.036 108 I CA -0.356 60.824 61.300 -0.199 0.000 1.336 108 I CB 0.457 38.352 38.000 -0.175 0.000 1.407 108 I HN -0.129 nan 8.210 nan 0.000 0.497 109 F N 6.198 126.069 119.950 -0.132 0.000 2.458 109 F HA 0.551 5.078 4.527 -0.000 0.000 0.330 109 F C 0.010 175.690 175.800 -0.199 0.000 1.082 109 F CA -0.717 57.210 58.000 -0.122 0.000 0.995 109 F CB 1.115 40.086 39.000 -0.049 0.000 1.170 109 F HN 0.123 nan 8.300 nan 0.000 0.478 110 L N 2.719 123.897 121.223 -0.076 0.000 2.322 110 L HA 0.836 5.176 4.340 -0.000 0.000 0.279 110 L C -0.248 176.440 176.870 -0.304 0.000 1.036 110 L CA -0.827 53.883 54.840 -0.216 0.000 0.807 110 L CB 1.507 43.389 42.059 -0.295 0.000 1.226 110 L HN 0.769 nan 8.230 nan 0.000 0.433 111 A N 1.786 124.328 122.820 -0.464 0.000 2.475 111 A HA 0.911 5.231 4.320 -0.000 0.000 0.301 111 A C -0.501 176.559 177.584 -0.873 0.000 1.059 111 A CA -0.394 51.146 52.037 -0.829 0.000 0.710 111 A CB 1.997 20.169 19.000 -1.379 0.000 1.288 111 A HN 0.758 nan 8.150 nan 0.000 0.408 112 G N -0.027 108.285 108.800 -0.813 0.000 2.731 112 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 112 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 112 G C -1.677 173.070 174.900 -0.255 0.000 1.424 112 G CA -0.402 44.402 45.100 -0.495 0.000 1.029 112 G HN 0.836 nan 8.290 nan 0.000 0.518 113 F N 3.107 122.959 119.950 -0.165 0.000 2.427 113 F HA 0.605 5.132 4.527 -0.000 0.000 0.346 113 F C 1.144 177.023 175.800 0.132 0.000 1.120 113 F CA 0.807 58.834 58.000 0.045 0.000 1.033 113 F CB 1.903 41.097 39.000 0.323 0.000 1.126 113 F HN 0.863 nan 8.300 nan 0.000 0.462 114 S N 2.932 118.388 115.700 -0.408 0.000 4.150 114 S HA -0.452 4.018 4.470 -0.000 0.000 0.551 114 S C 1.682 176.357 174.600 0.125 0.000 1.874 114 S CA 1.965 60.083 58.200 -0.136 0.000 4.241 114 S CB -1.609 61.559 63.200 -0.053 0.000 0.292 114 S HN 0.947 nan 8.310 nan 0.000 0.469 115 Q N 0.970 120.912 119.800 0.236 0.000 2.167 115 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 115 Q C 2.203 178.344 176.000 0.235 0.000 0.970 115 Q CA 1.712 57.691 55.803 0.293 0.000 0.855 115 Q CB -0.971 27.912 28.738 0.241 0.000 0.911 115 Q HN 0.769 nan 8.270 nan 0.000 0.438 116 G N -0.068 108.825 108.800 0.155 0.000 2.418 116 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 116 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 116 G C 1.290 176.021 174.900 -0.281 0.000 1.158 116 G CA 0.691 45.641 45.100 -0.251 0.000 0.771 116 G HN 0.521 nan 8.290 nan 0.000 0.545 117 G N 1.030 109.729 108.800 -0.169 0.000 2.422 117 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 117 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 117 G C 1.990 176.778 174.900 -0.187 0.000 1.146 117 G CA 1.406 46.346 45.100 -0.267 0.000 0.769 117 G HN 0.648 nan 8.290 nan 0.000 0.547 118 A N -0.121 122.684 122.820 -0.025 0.000 2.067 118 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 118 A C 2.487 180.024 177.584 -0.079 0.000 1.158 118 A CA 1.564 53.579 52.037 -0.036 0.000 0.661 118 A CB -0.228 18.731 19.000 -0.069 0.000 0.801 118 A HN 0.254 nan 8.150 nan 0.000 0.452 119 V N -1.226 118.613 119.914 -0.127 0.000 2.446 119 V HA -0.124 3.995 4.120 -0.000 0.000 0.244 119 V C 2.481 178.465 176.094 -0.184 0.000 1.039 119 V CA 1.499 63.683 62.300 -0.193 0.000 1.045 119 V CB -0.272 31.322 31.823 -0.381 0.000 0.681 119 V HN 0.332 nan 8.190 nan 0.000 0.459 120 V N -0.540 119.213 119.914 -0.269 0.000 2.358 120 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 120 V C 2.266 178.283 176.094 -0.129 0.000 1.047 120 V CA 2.013 64.147 62.300 -0.278 0.000 1.035 120 V CB -0.598 30.978 31.823 -0.411 0.000 0.658 120 V HN 0.429 nan 8.190 nan 0.000 0.452 121 F N -0.156 119.764 119.950 -0.050 0.000 2.065 121 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 121 F C 2.517 178.419 175.800 0.172 0.000 1.112 121 F CA 2.048 60.095 58.000 0.079 0.000 1.212 121 F CB -1.040 37.825 39.000 -0.225 0.000 0.975 121 F HN 0.278 nan 8.300 nan 0.000 0.476 122 H N -0.064 119.095 119.070 0.148 0.000 2.353 122 H HA -0.134 4.421 4.556 -0.000 0.000 0.300 122 H C 2.330 177.720 175.328 0.103 0.000 1.090 122 H CA 2.188 58.308 56.048 0.120 0.000 1.327 122 H CB -0.130 29.627 29.762 -0.009 0.000 1.383 122 H HN 0.388 nan 8.280 nan 0.000 0.508 123 T N -1.502 113.154 114.554 0.170 0.000 2.737 123 T HA 0.009 4.358 4.350 -0.000 0.000 0.265 123 T C 2.283 176.980 174.700 -0.006 0.000 1.038 123 T CA 1.348 63.484 62.100 0.062 0.000 1.144 123 T CB -0.647 68.176 68.868 -0.075 0.000 0.866 123 T HN 0.327 nan 8.240 nan 0.000 0.434 124 A N 1.115 123.869 122.820 -0.110 0.000 1.865 124 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 124 A C 1.800 179.180 177.584 -0.341 0.000 1.191 124 A CA 1.400 53.219 52.037 -0.364 0.000 0.623 124 A CB -0.905 17.664 19.000 -0.720 0.000 0.826 124 A HN 0.585 nan 8.150 nan 0.000 0.444 125 F N -1.736 118.327 119.950 0.187 0.000 2.678 125 F HA 0.415 4.942 4.527 -0.000 0.000 0.305 125 F C 1.444 177.268 175.800 0.039 0.000 1.090 125 F CA -0.133 57.950 58.000 0.138 0.000 1.272 125 F CB 0.418 39.541 39.000 0.206 0.000 1.060 125 F HN 0.091 nan 8.300 nan 0.000 0.576 126 I N -1.379 119.259 120.570 0.113 0.000 4.033 126 I HA 0.013 4.182 4.170 -0.000 0.000 0.296 126 I C 1.533 177.630 176.117 -0.034 0.000 1.210 126 I CA 0.265 61.532 61.300 -0.056 0.000 1.341 126 I CB 0.093 37.868 38.000 -0.376 0.000 1.369 126 I HN -0.064 nan 8.210 nan 0.000 0.453 127 N N 0.418 119.133 118.700 0.026 0.000 2.322 127 N HA -0.062 4.677 4.740 -0.000 0.000 0.186 127 N C 0.424 176.026 175.510 0.154 0.000 1.037 127 N CA 0.466 53.575 53.050 0.099 0.000 0.869 127 N CB -0.177 38.408 38.487 0.163 0.000 1.036 127 N HN 0.215 nan 8.380 nan 0.000 0.439 128 W N 3.951 125.211 121.300 -0.066 0.000 2.489 128 W HA -0.017 4.643 4.660 -0.000 0.000 0.327 128 W C 0.202 176.673 176.519 -0.080 0.000 1.436 128 W CA 0.052 57.347 57.345 -0.083 0.000 1.315 128 W CB 0.337 29.722 29.460 -0.126 0.000 1.373 128 W HN 0.286 nan 8.180 nan 0.000 0.557 129 Q N 4.860 124.444 119.800 -0.359 0.000 2.241 129 Q HA 0.419 4.759 4.340 -0.000 0.000 0.296 129 Q C 0.188 175.936 176.000 -0.420 0.000 0.889 129 Q CA -0.377 55.250 55.803 -0.293 0.000 1.089 129 Q CB 0.708 29.325 28.738 -0.202 0.000 1.195 129 Q HN 0.345 nan 8.270 nan 0.000 0.451 130 G N 1.214 109.619 108.800 -0.659 0.000 3.176 130 G HA2 0.625 4.585 3.960 -0.000 0.000 0.272 130 G HA3 0.625 4.585 3.960 -0.000 0.000 0.272 130 G C -2.927 171.876 174.900 -0.161 0.000 1.349 130 G CA -1.584 43.214 45.100 -0.504 0.000 0.953 130 G HN 0.090 nan 8.290 nan 0.000 0.559 131 P HA 0.579 nan 4.420 nan 0.000 0.282 131 P C -1.354 176.067 177.300 0.202 0.000 1.249 131 P CA -0.292 62.843 63.100 0.058 0.000 0.806 131 P CB 2.185 33.889 31.700 0.008 0.000 0.984 132 L N 1.139 122.403 121.223 0.067 0.000 2.505 132 L HA 0.503 4.843 4.340 -0.000 0.000 0.259 132 L C 1.194 177.928 176.870 -0.227 0.000 0.952 132 L CA -0.153 54.652 54.840 -0.059 0.000 0.840 132 L CB 1.616 43.637 42.059 -0.064 0.000 1.358 132 L HN 0.523 nan 8.230 nan 0.000 0.409 133 G N 1.762 110.269 108.800 -0.489 0.000 2.418 133 G HA2 0.395 4.355 3.960 -0.000 0.000 0.217 133 G HA3 0.395 4.355 3.960 -0.000 0.000 0.217 133 G C 0.546 175.074 174.900 -0.619 0.000 1.158 133 G CA 0.844 45.407 45.100 -0.895 0.000 0.771 133 G HN 1.356 nan 8.290 nan 0.000 0.545 134 G N -2.602 105.988 108.800 -0.350 0.000 2.350 134 G HA2 0.391 4.351 3.960 -0.000 0.000 0.305 134 G HA3 0.391 4.351 3.960 -0.000 0.000 0.305 134 G C -1.951 173.085 174.900 0.226 0.000 1.479 134 G CA -0.331 44.887 45.100 0.197 0.000 0.949 134 G HN 0.590 nan 8.290 nan 0.000 0.651 135 V N 0.498 120.545 119.914 0.221 0.000 2.495 135 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 135 V C -0.372 175.634 176.094 -0.146 0.000 1.031 135 V CA -0.625 61.671 62.300 -0.007 0.000 0.871 135 V CB 1.544 33.386 31.823 0.031 0.000 0.988 135 V HN 0.637 nan 8.190 nan 0.000 0.432 136 I N 4.384 124.759 120.570 -0.325 0.000 2.382 136 I HA 0.668 4.838 4.170 -0.000 0.000 0.285 136 I C 0.314 176.126 176.117 -0.510 0.000 1.007 136 I CA -0.115 60.901 61.300 -0.474 0.000 1.142 136 I CB 1.747 39.422 38.000 -0.541 0.000 1.289 136 I HN 0.646 nan 8.210 nan 0.000 0.453 137 A N 7.532 130.101 122.820 -0.417 0.000 2.271 137 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 137 A C -0.892 176.563 177.584 -0.215 0.000 1.245 137 A CA -0.393 51.408 52.037 -0.393 0.000 0.857 137 A CB 0.351 19.112 19.000 -0.398 0.000 1.175 137 A HN 0.587 nan 8.150 nan 0.000 0.512 138 L N 1.918 123.025 121.223 -0.192 0.000 2.319 138 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 138 L C 0.644 177.376 176.870 -0.232 0.000 1.005 138 L CA 0.162 54.939 54.840 -0.105 0.000 0.828 138 L CB 1.536 43.665 42.059 0.117 0.000 1.227 138 L HN 0.797 nan 8.230 nan 0.000 0.415 139 S N 0.672 116.150 115.700 -0.371 0.000 3.628 139 S HA -0.173 4.296 4.470 -0.000 0.000 0.373 139 S C 0.111 174.555 174.600 -0.260 0.000 0.968 139 S CA 1.326 59.122 58.200 -0.674 0.000 1.215 139 S CB -1.023 61.730 63.200 -0.745 0.000 0.912 139 S HN 0.925 nan 8.310 nan 0.000 0.495 140 T N -0.539 114.076 114.554 0.102 0.000 2.645 140 T HA 0.790 5.139 4.350 -0.000 0.000 0.300 140 T C -1.612 173.451 174.700 0.605 0.000 1.210 140 T CA 0.017 62.313 62.100 0.327 0.000 1.034 140 T CB 1.410 70.369 68.868 0.152 0.000 1.537 140 T HN 0.924 nan 8.240 nan 0.000 0.492 141 Y N -1.482 118.979 120.300 0.269 0.000 2.930 141 Y HA 0.795 5.344 4.550 -0.000 0.000 0.336 141 Y C -1.664 174.241 175.900 0.008 0.000 1.416 141 Y CA -1.331 56.858 58.100 0.148 0.000 1.091 141 Y CB 0.718 39.230 38.460 0.086 0.000 1.631 141 Y HN 0.813 nan 8.280 nan 0.000 0.436 142 A N 1.871 124.221 122.820 -0.783 0.000 2.709 142 A HA 0.575 4.895 4.320 -0.000 0.000 0.332 142 A C -2.349 174.766 177.584 -0.782 0.000 1.241 142 A CA -1.558 49.881 52.037 -0.996 0.000 0.782 142 A CB 0.171 18.092 19.000 -1.799 0.000 1.109 142 A HN 0.537 nan 8.150 nan 0.000 0.472 143 P HA -0.171 nan 4.420 nan 0.000 0.218 143 P C 1.142 178.328 177.300 -0.189 0.000 1.146 143 P CA 2.085 64.954 63.100 -0.386 0.000 0.813 143 P CB -0.058 31.433 31.700 -0.347 0.000 0.778 144 T N -5.684 108.759 114.554 -0.185 0.000 3.145 144 T HA 0.206 4.555 4.350 -0.000 0.000 0.255 144 T C 0.170 174.966 174.700 0.160 0.000 1.039 144 T CA -0.454 61.656 62.100 0.016 0.000 0.928 144 T CB -0.522 68.474 68.868 0.212 0.000 1.029 144 T HN -0.259 nan 8.240 nan 0.000 0.554 145 F N 2.392 122.202 119.950 -0.234 0.000 2.405 145 F HA 0.760 5.286 4.527 -0.000 0.000 0.355 145 F C 1.001 176.581 175.800 -0.366 0.000 1.121 145 F CA -1.747 56.053 58.000 -0.333 0.000 1.112 145 F CB 1.001 39.686 39.000 -0.526 0.000 1.126 145 F HN 0.271 nan 8.300 nan 0.000 0.481 146 G N 2.209 110.972 108.800 -0.062 0.000 3.105 146 G HA2 0.295 4.255 3.960 -0.000 0.000 0.277 146 G HA3 0.295 4.255 3.960 -0.000 0.000 0.277 146 G C 0.053 174.996 174.900 0.072 0.000 1.375 146 G CA -0.626 44.456 45.100 -0.031 0.000 0.962 146 G HN 0.336 nan 8.290 nan 0.000 0.541 147 D N 0.244 120.709 120.400 0.109 0.000 2.158 147 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 147 D C 2.139 178.453 176.300 0.023 0.000 0.995 147 D CA 1.447 55.495 54.000 0.080 0.000 0.846 147 D CB 0.174 40.998 40.800 0.041 0.000 0.941 147 D HN 0.600 nan 8.370 nan 0.000 0.456 148 E N 1.012 121.217 120.200 0.007 0.000 2.512 148 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 148 E C 0.515 177.091 176.600 -0.041 0.000 1.083 148 E CA -0.306 56.085 56.400 -0.016 0.000 0.873 148 E CB -0.569 29.124 29.700 -0.011 0.000 0.897 148 E HN 0.203 nan 8.360 nan 0.000 0.514 149 L N 2.125 123.314 121.223 -0.056 0.000 2.462 149 L HA 0.195 4.534 4.340 -0.000 0.000 0.272 149 L C -0.718 176.073 176.870 -0.132 0.000 1.166 149 L CA 0.360 55.121 54.840 -0.133 0.000 0.880 149 L CB 0.502 42.418 42.059 -0.238 0.000 1.142 149 L HN -0.090 nan 8.230 nan 0.000 0.473 150 E N 4.315 124.440 120.200 -0.125 0.000 2.265 150 E HA 0.469 4.819 4.350 -0.000 0.000 0.262 150 E C -1.393 175.156 176.600 -0.084 0.000 0.889 150 E CA -0.275 56.068 56.400 -0.095 0.000 0.789 150 E CB 1.084 30.746 29.700 -0.064 0.000 1.221 150 E HN 0.612 nan 8.360 nan 0.000 0.414 151 L N 1.978 123.154 121.223 -0.079 0.000 2.399 151 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 151 L C 0.681 177.544 176.870 -0.012 0.000 1.089 151 L CA -0.831 53.992 54.840 -0.029 0.000 0.802 151 L CB 1.426 43.476 42.059 -0.016 0.000 1.180 151 L HN 0.588 nan 8.230 nan 0.000 0.454 152 S N 0.424 116.130 115.700 0.011 0.000 2.707 152 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 152 S C 0.932 175.537 174.600 0.009 0.000 1.179 152 S CA -0.130 58.069 58.200 -0.002 0.000 0.992 152 S CB 1.643 64.836 63.200 -0.012 0.000 1.030 152 S HN 0.683 nan 8.310 nan 0.000 0.554 153 A N 1.397 124.214 122.820 -0.004 0.000 1.908 153 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 153 A C 2.389 179.979 177.584 0.011 0.000 1.181 153 A CA 2.235 54.272 52.037 -0.000 0.000 0.627 153 A CB -1.658 17.335 19.000 -0.012 0.000 0.818 153 A HN 1.285 nan 8.150 nan 0.000 0.445 154 S N -0.950 114.750 115.700 -0.000 0.000 2.414 154 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 154 S C 1.913 176.536 174.600 0.039 0.000 1.022 154 S CA 1.050 59.251 58.200 0.001 0.000 0.958 154 S CB -0.392 62.783 63.200 -0.043 0.000 0.797 154 S HN 0.668 nan 8.310 nan 0.000 0.493 155 Q N 1.098 120.937 119.800 0.064 0.000 2.119 155 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 155 Q C 2.355 178.520 176.000 0.275 0.000 0.972 155 Q CA 1.345 57.235 55.803 0.144 0.000 0.847 155 Q CB -0.266 28.579 28.738 0.178 0.000 0.903 155 Q HN 0.695 nan 8.270 nan 0.000 0.433 156 Q N 0.064 119.970 119.800 0.175 0.000 2.364 156 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 156 Q C 1.490 177.582 176.000 0.153 0.000 0.977 156 Q CA 0.864 56.757 55.803 0.148 0.000 0.885 156 Q CB 0.055 28.830 28.738 0.062 0.000 0.941 156 Q HN 0.259 nan 8.270 nan 0.000 0.464 157 R N -0.055 120.523 120.500 0.130 0.000 2.280 157 R HA 0.183 4.523 4.340 -0.000 0.000 0.195 157 R C 0.241 176.615 176.300 0.122 0.000 0.935 157 R CA -0.074 56.087 56.100 0.101 0.000 1.033 157 R CB 0.360 30.692 30.300 0.053 0.000 0.964 157 R HN 0.140 nan 8.270 nan 0.000 0.489 158 I N 4.379 125.049 120.570 0.167 0.000 2.505 158 I HA 0.067 4.237 4.170 -0.000 0.000 0.287 158 I C -1.931 174.383 176.117 0.328 0.000 1.104 158 I CA -1.871 59.529 61.300 0.168 0.000 1.387 158 I CB 0.465 38.472 38.000 0.011 0.000 1.404 158 I HN -0.169 nan 8.210 nan 0.000 0.528 159 P HA 0.355 nan 4.420 nan 0.000 0.277 159 P C -1.047 176.617 177.300 0.607 0.000 1.240 159 P CA -0.365 63.006 63.100 0.452 0.000 0.798 159 P CB 1.629 33.574 31.700 0.408 0.000 0.979 160 A N 2.790 125.941 122.820 0.551 0.000 2.454 160 A HA 0.730 5.050 4.320 -0.000 0.000 0.302 160 A C -1.435 176.200 177.584 0.084 0.000 1.079 160 A CA -0.894 51.355 52.037 0.352 0.000 0.731 160 A CB 1.471 20.735 19.000 0.439 0.000 1.299 160 A HN 0.601 nan 8.150 nan 0.000 0.413 161 L N 1.400 122.416 121.223 -0.345 0.000 2.404 161 L HA 0.485 4.824 4.340 -0.000 0.000 0.272 161 L C -1.520 175.199 176.870 -0.252 0.000 0.980 161 L CA -0.430 54.086 54.840 -0.540 0.000 0.836 161 L CB 1.215 42.434 42.059 -1.400 0.000 1.238 161 L HN 0.802 nan 8.230 nan 0.000 0.408 162 C N 5.851 125.122 119.300 -0.048 0.000 2.298 162 C HA 0.665 5.125 4.460 -0.000 0.000 0.323 162 C C -0.047 174.777 174.990 -0.277 0.000 1.284 162 C CA -0.678 58.361 59.018 0.035 0.000 1.577 162 C CB 0.695 28.701 27.740 0.443 0.000 2.249 162 C HN 0.569 nan 8.230 nan 0.000 0.497 163 L N 4.263 125.325 121.223 -0.268 0.000 2.370 163 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 163 L C -0.116 176.599 176.870 -0.258 0.000 1.002 163 L CA -0.224 54.427 54.840 -0.315 0.000 0.818 163 L CB 1.367 43.363 42.059 -0.103 0.000 1.325 163 L HN 0.653 nan 8.230 nan 0.000 0.418 164 H N 0.068 118.938 119.070 -0.333 0.000 3.064 164 H HA 0.469 5.025 4.556 -0.000 0.000 0.352 164 H C -1.027 174.307 175.328 0.010 0.000 1.260 164 H CA -0.563 55.391 56.048 -0.157 0.000 1.160 164 H CB 2.513 32.156 29.762 -0.199 0.000 1.879 164 H HN 0.710 nan 8.280 nan 0.000 0.544 165 G N 1.472 110.398 108.800 0.210 0.000 2.325 165 G HA2 0.158 4.118 3.960 -0.000 0.000 0.298 165 G HA3 0.158 4.118 3.960 -0.000 0.000 0.298 165 G C 0.701 175.712 174.900 0.184 0.000 1.134 165 G CA -0.272 44.952 45.100 0.208 0.000 0.876 165 G HN 0.678 nan 8.290 nan 0.000 0.452 166 Q N 0.899 120.666 119.800 -0.056 0.000 2.118 166 Q HA -0.226 4.113 4.340 -0.000 0.000 0.211 166 Q C 0.363 176.180 176.000 -0.306 0.000 0.998 166 Q CA 1.960 57.564 55.803 -0.333 0.000 0.872 166 Q CB -0.147 28.072 28.738 -0.867 0.000 0.925 166 Q HN 0.814 nan 8.270 nan 0.000 0.414 167 Y N -0.406 119.983 120.300 0.149 0.000 2.774 167 Y HA 0.264 4.814 4.550 -0.000 0.000 0.305 167 Y C -0.497 175.485 175.900 0.136 0.000 1.067 167 Y CA -0.978 57.194 58.100 0.119 0.000 1.304 167 Y CB 0.199 38.714 38.460 0.091 0.000 1.209 167 Y HN -0.112 nan 8.280 nan 0.000 0.543 168 D N 1.795 122.355 120.400 0.267 0.000 2.358 168 D HA -0.012 4.628 4.640 -0.000 0.000 0.258 168 D C 0.287 176.689 176.300 0.170 0.000 1.223 168 D CA 0.548 54.701 54.000 0.256 0.000 0.886 168 D CB 0.841 41.855 40.800 0.356 0.000 1.120 168 D HN 0.434 nan 8.370 nan 0.000 0.482 169 D N 2.886 123.353 120.400 0.111 0.000 2.369 169 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 169 D C 1.610 177.900 176.300 -0.017 0.000 1.077 169 D CA 0.105 54.136 54.000 0.053 0.000 0.842 169 D CB 1.217 42.049 40.800 0.053 0.000 0.947 169 D HN 0.226 nan 8.370 nan 0.000 0.509 170 V N 0.766 120.630 119.914 -0.083 0.000 2.403 170 V HA -0.022 4.098 4.120 -0.000 0.000 0.239 170 V C 1.067 177.047 176.094 -0.190 0.000 1.041 170 V CA 0.660 62.831 62.300 -0.215 0.000 1.051 170 V CB 0.633 32.142 31.823 -0.523 0.000 0.704 170 V HN 0.088 nan 8.190 nan 0.000 0.472 171 V N 0.071 119.905 119.914 -0.134 0.000 2.293 171 V HA 0.565 4.685 4.120 -0.000 0.000 0.275 171 V C -0.308 175.871 176.094 0.142 0.000 1.021 171 V CA -0.952 61.336 62.300 -0.021 0.000 0.815 171 V CB 0.822 32.692 31.823 0.077 0.000 1.025 171 V HN 0.329 nan 8.190 nan 0.000 0.448 172 Q N 3.274 123.082 119.800 0.013 0.000 2.326 172 Q HA 0.016 4.356 4.340 -0.000 0.000 0.314 172 Q C 1.336 177.317 176.000 -0.033 0.000 1.091 172 Q CA 1.383 57.198 55.803 0.020 0.000 0.974 172 Q CB 0.200 28.919 28.738 -0.032 0.000 1.220 172 Q HN 0.992 nan 8.270 nan 0.000 0.398 173 N N 1.580 120.247 118.700 -0.055 0.000 2.094 173 N HA -0.265 4.475 4.740 -0.000 0.000 0.191 173 N C 1.265 176.639 175.510 -0.228 0.000 1.023 173 N CA 1.628 54.541 53.050 -0.230 0.000 0.857 173 N CB -0.048 38.429 38.487 -0.017 0.000 1.013 173 N HN 0.659 nan 8.380 nan 0.000 0.426 174 A N 0.331 123.076 122.820 -0.125 0.000 1.948 174 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 174 A C 2.182 179.721 177.584 -0.076 0.000 1.177 174 A CA 1.673 53.644 52.037 -0.110 0.000 0.636 174 A CB -0.624 18.336 19.000 -0.066 0.000 0.815 174 A HN 0.432 nan 8.150 nan 0.000 0.449 175 M N -0.693 118.875 119.600 -0.053 0.000 2.159 175 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 175 M C 2.261 178.652 176.300 0.153 0.000 1.063 175 M CA 1.414 56.734 55.300 0.033 0.000 1.110 175 M CB -0.475 32.068 32.600 -0.094 0.000 1.374 175 M HN 0.478 nan 8.290 nan 0.000 0.411 176 G N -0.195 108.661 108.800 0.094 0.000 2.408 176 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 176 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 176 G C 1.583 176.643 174.900 0.267 0.000 1.150 176 G CA 0.635 45.933 45.100 0.330 0.000 0.776 176 G HN 0.230 nan 8.290 nan 0.000 0.542 177 R N 1.156 121.548 120.500 -0.179 0.000 2.081 177 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 177 R C 2.730 178.968 176.300 -0.104 0.000 1.131 177 R CA 1.805 57.561 56.100 -0.574 0.000 0.960 177 R CB -1.055 28.854 30.300 -0.652 0.000 0.856 177 R HN 0.292 nan 8.270 nan 0.000 0.436 178 S N -0.445 115.252 115.700 -0.005 0.000 2.382 178 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 178 S C 1.955 176.677 174.600 0.202 0.000 1.027 178 S CA 1.252 59.517 58.200 0.108 0.000 0.991 178 S CB -0.418 62.860 63.200 0.131 0.000 0.823 178 S HN 0.476 nan 8.310 nan 0.000 0.469 179 A N 0.837 123.728 122.820 0.118 0.000 1.902 179 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 179 A C 1.985 179.638 177.584 0.115 0.000 1.181 179 A CA 1.668 53.695 52.037 -0.016 0.000 0.623 179 A CB -1.210 17.593 19.000 -0.328 0.000 0.818 179 A HN 0.734 nan 8.150 nan 0.000 0.443 180 F N 1.174 121.163 119.950 0.065 0.000 2.202 180 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 180 F C 1.978 177.779 175.800 0.001 0.000 1.082 180 F CA 2.226 60.281 58.000 0.091 0.000 1.313 180 F CB -0.129 38.944 39.000 0.121 0.000 1.024 180 F HN 0.399 nan 8.300 nan 0.000 0.495 181 E N -1.640 118.492 120.200 -0.113 0.000 2.250 181 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 181 E C 1.702 178.138 176.600 -0.273 0.000 0.986 181 E CA 0.751 56.978 56.400 -0.289 0.000 0.849 181 E CB -0.255 29.349 29.700 -0.160 0.000 0.797 181 E HN 0.540 nan 8.360 nan 0.000 0.482 182 H N 0.423 119.387 119.070 -0.176 0.000 2.462 182 H HA 0.042 4.598 4.556 -0.000 0.000 0.292 182 H C 1.896 177.025 175.328 -0.333 0.000 1.049 182 H CA 0.907 56.827 56.048 -0.214 0.000 1.334 182 H CB 0.219 29.902 29.762 -0.131 0.000 1.404 182 H HN 0.039 nan 8.280 nan 0.000 0.544 183 L N -0.124 120.971 121.223 -0.215 0.000 2.209 183 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 183 L C 2.418 179.107 176.870 -0.301 0.000 1.094 183 L CA 0.786 55.428 54.840 -0.331 0.000 0.790 183 L CB -0.101 41.788 42.059 -0.282 0.000 0.932 183 L HN 0.164 nan 8.230 nan 0.000 0.447 184 K N 0.316 120.494 120.400 -0.371 0.000 2.076 184 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 184 K C 2.243 178.688 176.600 -0.259 0.000 1.051 184 K CA 1.542 57.608 56.287 -0.369 0.000 0.949 184 K CB 0.098 32.227 32.500 -0.617 0.000 0.726 184 K HN 0.314 nan 8.250 nan 0.000 0.443 185 S N 0.219 115.759 115.700 -0.265 0.000 2.469 185 S HA -0.068 4.401 4.470 -0.000 0.000 0.238 185 S C 1.567 176.064 174.600 -0.171 0.000 0.998 185 S CA 0.731 58.805 58.200 -0.210 0.000 0.957 185 S CB -0.064 62.996 63.200 -0.234 0.000 0.764 185 S HN 0.166 nan 8.310 nan 0.000 0.514 186 R N 0.547 120.937 120.500 -0.184 0.000 2.507 186 R HA 0.415 4.755 4.340 -0.000 0.000 0.298 186 R C 1.285 177.517 176.300 -0.113 0.000 0.999 186 R CA 0.474 56.481 56.100 -0.155 0.000 1.082 186 R CB 0.241 30.421 30.300 -0.201 0.000 1.246 186 R HN 0.514 nan 8.270 nan 0.000 0.553 187 G N -0.644 108.097 108.800 -0.099 0.000 2.175 187 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 187 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 187 G C -0.037 174.849 174.900 -0.024 0.000 0.982 187 G CA 0.050 45.118 45.100 -0.053 0.000 0.641 187 G HN 0.136 nan 8.290 nan 0.000 0.527 188 V N 1.589 121.473 119.914 -0.051 0.000 2.546 188 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 188 V C 1.026 177.145 176.094 0.042 0.000 1.050 188 V CA 0.265 62.572 62.300 0.010 0.000 0.981 188 V CB 1.487 33.273 31.823 -0.063 0.000 0.990 188 V HN 0.278 nan 8.190 nan 0.000 0.474 189 T N 5.010 119.638 114.554 0.124 0.000 2.978 189 T HA 0.338 4.688 4.350 -0.000 0.000 0.278 189 T C -0.055 174.800 174.700 0.259 0.000 0.945 189 T CA -0.135 62.067 62.100 0.171 0.000 1.070 189 T CB -0.360 68.618 68.868 0.184 0.000 0.948 189 T HN 0.616 nan 8.240 nan 0.000 0.617 190 V N 1.334 121.393 119.914 0.241 0.000 2.715 190 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 190 V C 0.085 176.480 176.094 0.502 0.000 1.054 190 V CA -0.885 61.637 62.300 0.369 0.000 0.928 190 V CB 1.954 33.979 31.823 0.336 0.000 1.007 190 V HN 0.556 nan 8.190 nan 0.000 0.437 191 T N 4.377 119.205 114.554 0.457 0.000 2.824 191 T HA 0.431 4.780 4.350 -0.000 0.000 0.282 191 T C -1.069 173.750 174.700 0.199 0.000 0.993 191 T CA -0.138 62.171 62.100 0.348 0.000 0.967 191 T CB 1.485 70.507 68.868 0.258 0.000 0.960 191 T HN 0.894 nan 8.240 nan 0.000 0.441 192 W N 3.909 125.089 121.300 -0.200 0.000 2.475 192 W HA 0.533 5.193 4.660 -0.000 0.000 0.317 192 W C -1.363 175.007 176.519 -0.249 0.000 1.046 192 W CA -0.672 56.401 57.345 -0.454 0.000 1.215 192 W CB 1.189 29.957 29.460 -1.153 0.000 1.335 192 W HN 0.628 nan 8.180 nan 0.000 0.471 193 Q N 3.766 123.097 119.800 -0.782 0.000 2.323 193 Q HA 0.226 4.566 4.340 -0.000 0.000 0.271 193 Q C -1.086 174.379 176.000 -0.892 0.000 1.048 193 Q CA -0.441 54.956 55.803 -0.677 0.000 0.792 193 Q CB 3.436 31.951 28.738 -0.372 0.000 1.280 193 Q HN 0.504 nan 8.270 nan 0.000 0.441 194 E N 1.369 121.116 120.200 -0.755 0.000 2.202 194 E HA 0.504 4.854 4.350 -0.000 0.000 0.272 194 E C -1.526 174.709 176.600 -0.607 0.000 0.951 194 E CA -0.507 55.617 56.400 -0.461 0.000 0.813 194 E CB 1.077 30.706 29.700 -0.120 0.000 1.151 194 E HN 0.432 nan 8.360 nan 0.000 0.398 195 Y N 1.414 121.656 120.300 -0.096 0.000 2.524 195 Y HA 0.315 4.865 4.550 -0.000 0.000 0.347 195 Y C -2.174 173.703 175.900 -0.038 0.000 1.005 195 Y CA -2.441 55.630 58.100 -0.048 0.000 1.025 195 Y CB 1.882 40.323 38.460 -0.032 0.000 1.275 195 Y HN 0.404 nan 8.280 nan 0.000 0.460 196 P HA 0.155 nan 4.420 nan 0.000 0.260 196 P C -0.800 176.710 177.300 0.349 0.000 1.651 196 P CA 0.345 63.575 63.100 0.216 0.000 1.139 196 P CB -0.008 31.833 31.700 0.236 0.000 1.756 197 M N 0.836 120.667 119.600 0.386 0.000 3.015 197 M HA 0.620 5.100 4.480 -0.000 0.000 0.272 197 M C -0.969 175.539 176.300 0.348 0.000 1.085 197 M CA -0.696 54.801 55.300 0.329 0.000 0.795 197 M CB 0.911 33.624 32.600 0.188 0.000 1.632 197 M HN 0.075 nan 8.290 nan 0.000 0.535 198 G N -0.248 108.712 108.800 0.266 0.000 3.022 198 G HA2 0.339 4.298 3.960 -0.000 0.000 0.157 198 G HA3 0.339 4.298 3.960 -0.000 0.000 0.157 198 G C -1.132 173.919 174.900 0.252 0.000 1.468 198 G CA -0.188 45.067 45.100 0.258 0.000 1.058 198 G HN 0.877 nan 8.290 nan 0.000 0.581 199 H N 1.205 120.360 119.070 0.141 0.000 3.008 199 H HA 0.436 4.992 4.556 -0.000 0.000 0.268 199 H C 0.043 175.538 175.328 0.278 0.000 1.323 199 H CA 0.044 56.188 56.048 0.161 0.000 1.401 199 H CB -0.594 29.244 29.762 0.127 0.000 1.556 199 H HN 0.594 nan 8.280 nan 0.000 0.502 200 E N 1.085 121.402 120.200 0.194 0.000 2.429 200 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 200 E C -1.795 174.856 176.600 0.085 0.000 1.130 200 E CA -1.093 55.379 56.400 0.120 0.000 0.875 200 E CB 0.862 30.600 29.700 0.062 0.000 1.443 200 E HN 0.112 nan 8.360 nan 0.000 0.444 201 V N 0.891 120.766 119.914 -0.065 0.000 2.680 201 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 201 V C -0.249 175.779 176.094 -0.110 0.000 1.052 201 V CA -0.843 61.412 62.300 -0.075 0.000 0.908 201 V CB 1.358 33.133 31.823 -0.081 0.000 1.001 201 V HN 0.520 nan 8.190 nan 0.000 0.431 202 L N 4.387 125.519 121.223 -0.152 0.000 2.334 202 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 202 L C -1.538 175.261 176.870 -0.118 0.000 1.020 202 L CA -1.796 52.963 54.840 -0.136 0.000 0.812 202 L CB 2.495 44.460 42.059 -0.158 0.000 1.264 202 L HN 0.396 nan 8.230 nan 0.000 0.439 203 P HA -0.246 nan 4.420 nan 0.000 0.214 203 P C 1.294 178.589 177.300 -0.007 0.000 1.169 203 P CA 1.206 64.283 63.100 -0.039 0.000 0.908 203 P CB 0.155 31.833 31.700 -0.036 0.000 0.791 204 Q N -0.294 119.496 119.800 -0.017 0.000 2.062 204 Q HA -0.299 4.041 4.340 -0.000 0.000 0.209 204 Q C 2.301 178.354 176.000 0.088 0.000 0.996 204 Q CA 2.058 57.884 55.803 0.039 0.000 0.859 204 Q CB -0.454 28.347 28.738 0.104 0.000 0.920 204 Q HN 0.314 nan 8.270 nan 0.000 0.415 205 E N -0.419 119.679 120.200 -0.171 0.000 2.085 205 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 205 E C 1.886 178.471 176.600 -0.025 0.000 0.994 205 E CA 1.151 57.359 56.400 -0.319 0.000 0.801 205 E CB 0.018 29.262 29.700 -0.761 0.000 0.743 205 E HN 0.366 nan 8.360 nan 0.000 0.453 206 I N 0.607 121.184 120.570 0.013 0.000 2.439 206 I HA -0.173 3.996 4.170 -0.000 0.000 0.251 206 I C 2.340 178.533 176.117 0.127 0.000 1.139 206 I CA 1.399 62.749 61.300 0.082 0.000 1.438 206 I CB -1.524 36.499 38.000 0.037 0.000 1.085 206 I HN 0.314 nan 8.210 nan 0.000 0.427 207 H N 1.351 120.441 119.070 0.033 0.000 2.357 207 H HA -0.159 4.397 4.556 -0.000 0.000 0.301 207 H C 1.727 177.108 175.328 0.087 0.000 1.082 207 H CA 2.009 58.090 56.048 0.054 0.000 1.342 207 H CB 0.185 29.975 29.762 0.047 0.000 1.389 207 H HN 0.145 nan 8.280 nan 0.000 0.511 208 D N 0.216 120.767 120.400 0.252 0.000 2.144 208 D HA -0.127 4.512 4.640 -0.000 0.000 0.199 208 D C 2.237 178.617 176.300 0.133 0.000 0.984 208 D CA 1.329 55.449 54.000 0.200 0.000 0.834 208 D CB -0.138 40.826 40.800 0.273 0.000 0.955 208 D HN 0.505 nan 8.370 nan 0.000 0.465 209 I N 0.618 121.258 120.570 0.116 0.000 2.179 209 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 209 I C 2.544 178.753 176.117 0.153 0.000 1.088 209 I CA 1.384 62.759 61.300 0.124 0.000 1.357 209 I CB -0.548 37.541 38.000 0.148 0.000 1.051 209 I HN 0.030 nan 8.210 nan 0.000 0.409 210 G N 0.484 109.340 108.800 0.094 0.000 2.440 210 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 210 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 210 G C 1.865 176.772 174.900 0.013 0.000 1.154 210 G CA 0.870 46.002 45.100 0.052 0.000 0.767 210 G HN 0.496 nan 8.290 nan 0.000 0.552 211 A N -0.017 122.784 122.820 -0.032 0.000 1.902 211 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 211 A C 2.165 179.791 177.584 0.070 0.000 1.181 211 A CA 1.631 53.653 52.037 -0.026 0.000 0.623 211 A CB -0.800 18.159 19.000 -0.068 0.000 0.818 211 A HN 0.551 nan 8.150 nan 0.000 0.443 212 W N 0.328 121.600 121.300 -0.047 0.000 2.342 212 W HA -0.131 4.529 4.660 -0.000 0.000 0.297 212 W C 1.774 178.257 176.519 -0.060 0.000 1.213 212 W CA 1.881 59.211 57.345 -0.026 0.000 1.251 212 W CB -0.170 29.282 29.460 -0.012 0.000 1.136 212 W HN 0.265 nan 8.180 nan 0.000 0.526 213 L N -0.243 121.007 121.223 0.044 0.000 2.102 213 L HA -0.038 4.302 4.340 -0.000 0.000 0.202 213 L C 2.703 179.456 176.870 -0.195 0.000 1.076 213 L CA 1.092 55.809 54.840 -0.205 0.000 0.761 213 L CB -1.235 40.716 42.059 -0.180 0.000 0.921 213 L HN -0.015 nan 8.230 nan 0.000 0.444 214 A N 0.049 122.812 122.820 -0.095 0.000 2.032 214 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 214 A C 2.391 179.923 177.584 -0.086 0.000 1.165 214 A CA 1.868 53.864 52.037 -0.068 0.000 0.645 214 A CB -0.561 18.416 19.000 -0.038 0.000 0.807 214 A HN 0.447 nan 8.150 nan 0.000 0.453 215 A N -0.982 121.758 122.820 -0.133 0.000 1.935 215 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 215 A C 2.149 179.616 177.584 -0.195 0.000 1.178 215 A CA 0.925 52.871 52.037 -0.153 0.000 0.640 215 A CB -0.281 18.617 19.000 -0.170 0.000 0.825 215 A HN 0.337 nan 8.150 nan 0.000 0.447 216 R N -0.161 120.160 120.500 -0.298 0.000 2.115 216 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 216 R C 1.574 177.865 176.300 -0.014 0.000 1.111 216 R CA 1.022 56.994 56.100 -0.213 0.000 0.976 216 R CB -0.812 29.334 30.300 -0.257 0.000 0.870 216 R HN 0.565 nan 8.270 nan 0.000 0.445 217 L N -0.630 120.589 121.223 -0.007 0.000 2.567 217 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 217 L C 1.349 178.217 176.870 -0.003 0.000 1.119 217 L CA 0.020 54.880 54.840 0.035 0.000 0.871 217 L CB 0.052 42.137 42.059 0.044 0.000 1.036 217 L HN 0.057 nan 8.230 nan 0.000 0.459 218 G N 0.000 108.781 108.800 -0.031 0.000 5.446 218 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 218 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925