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 2zwk_1_E DATA FIRST_RESID 6 DATA SEQUENCE FFDELKIDNK VDIIGNNVRG ELPNIWLQYG QFKLKASGGD GTYSWYSENT DATA SEQUENCE SIATVDASGK VTLNGKGSVV IKATSGDKQT VSYTIKAPSY MIKVDKQAYY DATA SEQUENCE ADAMSIcKNL LPSTQTVLSD IYDSWGAANK YSHYSSMNSI TAWIKQTSSE DATA SEQUENCE QRSGVSSTYN LITQNPLPGV NVNTPNVYAV cVE 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.158 175.800 -1.070 0.000 0.967 6 F CA 0.000 57.523 58.000 -0.795 0.000 1.383 6 F CB 0.000 38.670 39.000 -0.551 0.000 1.145 7 F N -0.978 118.917 119.950 -0.092 0.000 3.168 7 F HA 0.652 5.178 4.527 -0.001 0.000 0.330 7 F C -0.341 175.425 175.800 -0.056 0.000 1.220 7 F CA -1.283 56.625 58.000 -0.153 0.000 0.960 7 F CB 0.675 39.550 39.000 -0.209 0.000 1.501 7 F HN -0.059 nan 8.300 nan 0.000 0.521 8 D N 0.564 121.079 120.400 0.192 0.000 2.198 8 D HA 0.222 4.861 4.640 -0.002 0.000 0.247 8 D C -0.808 175.543 176.300 0.084 0.000 1.010 8 D CA -0.438 53.624 54.000 0.104 0.000 0.880 8 D CB 1.795 42.637 40.800 0.071 0.000 1.209 8 D HN 0.577 nan 8.370 nan 0.000 0.451 9 E N 0.762 120.998 120.200 0.060 0.000 2.452 9 E HA 0.099 4.448 4.350 -0.002 0.000 0.261 9 E C 0.057 176.671 176.600 0.024 0.000 0.987 9 E CA -0.627 55.795 56.400 0.036 0.000 0.926 9 E CB 0.691 30.410 29.700 0.031 0.000 0.934 9 E HN 0.162 nan 8.360 nan 0.000 0.452 10 L N 2.815 124.042 121.223 0.006 0.000 2.479 10 L HA 0.112 4.451 4.340 -0.002 0.000 0.270 10 L C -0.369 176.502 176.870 0.002 0.000 1.236 10 L CA 0.523 55.368 54.840 0.009 0.000 0.823 10 L CB 0.047 42.103 42.059 -0.006 0.000 1.098 10 L HN 0.842 nan 8.230 nan 0.000 0.500 11 K N 4.724 125.114 120.400 -0.015 0.000 2.545 11 K HA 0.241 4.560 4.320 -0.002 0.000 0.287 11 K C -1.252 175.335 176.600 -0.022 0.000 1.074 11 K CA -0.689 55.596 56.287 -0.004 0.000 1.048 11 K CB -0.010 32.500 32.500 0.016 0.000 1.384 11 K HN 0.566 nan 8.250 nan 0.000 0.440 12 I N 0.033 120.604 120.570 0.002 0.000 2.436 12 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 12 I C 0.139 176.272 176.117 0.027 0.000 1.083 12 I CA 0.380 61.681 61.300 0.001 0.000 1.372 12 I CB 0.249 38.278 38.000 0.048 0.000 1.408 12 I HN 0.737 nan 8.210 nan 0.000 0.516 13 D N 5.109 125.504 120.400 -0.009 0.000 2.474 13 D HA -0.136 4.503 4.640 -0.002 0.000 0.232 13 D C 0.910 177.230 176.300 0.033 0.000 1.177 13 D CA 0.293 54.296 54.000 0.005 0.000 0.876 13 D CB 0.746 41.535 40.800 -0.019 0.000 1.208 13 D HN 0.701 nan 8.370 nan 0.000 0.464 14 N N 1.734 120.472 118.700 0.062 0.000 2.083 14 N HA -0.112 4.626 4.740 -0.002 0.000 0.190 14 N C -0.220 175.323 175.510 0.054 0.000 1.047 14 N CA 0.739 53.857 53.050 0.113 0.000 0.845 14 N CB 0.059 38.591 38.487 0.074 0.000 1.025 14 N HN 0.329 nan 8.380 nan 0.000 0.428 15 K N 1.987 122.389 120.400 0.004 0.000 2.511 15 K HA 0.016 4.334 4.320 -0.002 0.000 0.280 15 K C 0.136 176.695 176.600 -0.068 0.000 1.008 15 K CA 0.069 56.337 56.287 -0.032 0.000 1.050 15 K CB 0.423 32.901 32.500 -0.035 0.000 0.889 15 K HN 0.158 nan 8.250 nan 0.000 0.484 16 V N -1.260 118.594 119.914 -0.100 0.000 2.850 16 V HA 0.377 4.496 4.120 -0.002 0.000 0.315 16 V C -0.267 175.760 176.094 -0.112 0.000 1.064 16 V CA -1.104 61.120 62.300 -0.127 0.000 0.979 16 V CB 1.919 33.624 31.823 -0.196 0.000 1.039 16 V HN 0.643 nan 8.190 nan 0.000 0.452 17 D N 2.865 123.213 120.400 -0.087 0.000 2.460 17 D HA 0.360 4.998 4.640 -0.002 0.000 0.232 17 D C 0.147 176.395 176.300 -0.085 0.000 1.079 17 D CA -0.618 53.326 54.000 -0.093 0.000 0.864 17 D CB 0.672 41.420 40.800 -0.087 0.000 1.048 17 D HN 0.718 nan 8.370 nan 0.000 0.523 18 I N 2.618 123.106 120.570 -0.136 0.000 2.578 18 I HA 0.080 4.249 4.170 -0.002 0.000 0.286 18 I C 1.292 177.359 176.117 -0.082 0.000 1.126 18 I CA -0.292 60.921 61.300 -0.144 0.000 1.380 18 I CB -0.089 37.690 38.000 -0.369 0.000 1.408 18 I HN 0.386 nan 8.210 nan 0.000 0.532 19 I N 5.946 126.493 120.570 -0.038 0.000 2.358 19 I HA -0.258 3.911 4.170 -0.002 0.000 0.257 19 I C 2.209 178.232 176.117 -0.158 0.000 1.123 19 I CA 1.976 63.224 61.300 -0.088 0.000 1.393 19 I CB -0.566 37.390 38.000 -0.073 0.000 1.073 19 I HN 0.875 nan 8.210 nan 0.000 0.437 20 G N 0.858 109.620 108.800 -0.064 0.000 2.622 20 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.156 20 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.156 20 G C 0.832 175.663 174.900 -0.115 0.000 1.775 20 G CA 0.655 45.694 45.100 -0.102 0.000 0.928 20 G HN 0.553 nan 8.290 nan 0.000 0.384 21 N N 0.593 119.241 118.700 -0.087 0.000 2.601 21 N HA -0.053 4.686 4.740 -0.002 0.000 0.201 21 N C 1.017 176.463 175.510 -0.106 0.000 1.355 21 N CA 1.069 54.054 53.050 -0.108 0.000 0.880 21 N CB -0.262 38.146 38.487 -0.132 0.000 1.071 21 N HN 0.509 nan 8.380 nan 0.000 0.454 22 N N -1.942 116.693 118.700 -0.109 0.000 2.866 22 N HA -0.226 4.513 4.740 -0.002 0.000 0.228 22 N C -0.672 174.778 175.510 -0.099 0.000 0.811 22 N CA 1.320 54.310 53.050 -0.099 0.000 1.212 22 N CB -1.353 37.085 38.487 -0.082 0.000 0.982 22 N HN 0.266 nan 8.380 nan 0.000 0.623 23 V N 1.907 121.759 119.914 -0.104 0.000 2.790 23 V HA -0.144 3.975 4.120 -0.002 0.000 0.304 23 V C 1.318 177.347 176.094 -0.109 0.000 1.142 23 V CA 0.752 62.994 62.300 -0.097 0.000 1.282 23 V CB 0.374 32.136 31.823 -0.101 0.000 0.877 23 V HN 0.191 nan 8.190 nan 0.000 0.504 24 R N 3.105 123.553 120.500 -0.087 0.000 2.204 24 R HA 0.559 4.898 4.340 -0.002 0.000 0.341 24 R C 0.168 176.419 176.300 -0.082 0.000 1.035 24 R CA 0.305 56.354 56.100 -0.086 0.000 0.887 24 R CB 0.755 31.016 30.300 -0.066 0.000 1.114 24 R HN 0.957 nan 8.270 nan 0.000 0.473 25 G N 2.281 111.020 108.800 -0.102 0.000 2.911 25 G HA2 0.194 4.152 3.960 -0.002 0.000 0.299 25 G HA3 0.194 4.152 3.960 -0.002 0.000 0.299 25 G C -1.488 173.355 174.900 -0.096 0.000 1.283 25 G CA -0.722 44.325 45.100 -0.087 0.000 0.805 25 G HN 0.565 nan 8.290 nan 0.000 0.548 26 E N 0.158 120.312 120.200 -0.076 0.000 2.156 26 E HA 0.520 4.869 4.350 -0.002 0.000 0.279 26 E C -0.663 175.888 176.600 -0.082 0.000 0.965 26 E CA -0.850 55.510 56.400 -0.066 0.000 0.789 26 E CB 1.999 31.683 29.700 -0.027 0.000 1.098 26 E HN 0.227 nan 8.360 nan 0.000 0.397 27 L N 4.716 125.863 121.223 -0.126 0.000 2.811 27 L HA -0.111 4.228 4.340 -0.002 0.000 0.304 27 L C -1.833 175.069 176.870 0.055 0.000 1.227 27 L CA 0.351 55.127 54.840 -0.107 0.000 0.880 27 L CB -0.328 41.644 42.059 -0.145 0.000 1.169 27 L HN 0.649 nan 8.230 nan 0.000 0.498 28 P HA 0.201 nan 4.420 nan 0.000 0.281 28 P C -0.099 177.386 177.300 0.309 0.000 1.249 28 P CA -0.546 62.692 63.100 0.230 0.000 0.810 28 P CB 0.699 32.571 31.700 0.287 0.000 1.008 29 N N 1.197 119.973 118.700 0.127 0.000 2.061 29 N HA -0.129 4.610 4.740 -0.002 0.000 0.193 29 N C 0.947 176.352 175.510 -0.176 0.000 1.030 29 N CA 1.221 54.260 53.050 -0.017 0.000 0.856 29 N CB -0.939 37.524 38.487 -0.039 0.000 1.023 29 N HN 0.562 nan 8.380 nan 0.000 0.424 30 I N -2.093 118.404 120.570 -0.122 0.000 2.371 30 I HA 0.310 4.478 4.170 -0.002 0.000 0.290 30 I C -0.658 175.454 176.117 -0.008 0.000 1.028 30 I CA -0.677 60.381 61.300 -0.404 0.000 1.345 30 I CB 0.430 38.171 38.000 -0.433 0.000 1.407 30 I HN -0.084 nan 8.210 nan 0.000 0.501 31 W N 6.284 127.307 121.300 -0.461 0.000 2.647 31 W HA 0.581 5.240 4.660 -0.002 0.000 0.353 31 W C -0.780 175.324 176.519 -0.691 0.000 1.080 31 W CA -1.297 55.699 57.345 -0.582 0.000 1.208 31 W CB 1.503 30.739 29.460 -0.374 0.000 1.396 31 W HN 0.399 nan 8.180 nan 0.000 0.573 32 L N 2.237 122.955 121.223 -0.843 0.000 2.324 32 L HA 0.379 4.718 4.340 -0.002 0.000 0.274 32 L C 0.217 176.833 176.870 -0.423 0.000 1.012 32 L CA -0.711 53.765 54.840 -0.606 0.000 0.859 32 L CB 0.836 42.408 42.059 -0.812 0.000 1.224 32 L HN 0.481 nan 8.230 nan 0.000 0.429 33 Q N 3.068 122.818 119.800 -0.083 0.000 2.394 33 Q HA -0.135 4.204 4.340 -0.002 0.000 0.347 33 Q C -0.365 175.771 176.000 0.226 0.000 1.144 33 Q CA 1.415 57.274 55.803 0.094 0.000 1.050 33 Q CB 0.170 29.104 28.738 0.326 0.000 1.188 33 Q HN 0.769 nan 8.270 nan 0.000 0.406 34 Y N -1.570 118.673 120.300 -0.096 0.000 4.851 34 Y HA -0.332 4.216 4.550 -0.002 0.000 0.235 34 Y C 0.915 176.685 175.900 -0.217 0.000 0.998 34 Y CA 0.725 58.794 58.100 -0.052 0.000 1.980 34 Y CB -2.204 36.370 38.460 0.190 0.000 1.561 34 Y HN 0.765 nan 8.280 nan 0.000 0.585 35 G N -0.102 108.480 108.800 -0.362 0.000 2.590 35 G HA2 0.367 4.326 3.960 -0.002 0.000 0.276 35 G HA3 0.367 4.326 3.960 -0.002 0.000 0.276 35 G C -0.151 174.740 174.900 -0.015 0.000 1.337 35 G CA 0.014 44.730 45.100 -0.641 0.000 1.030 35 G HN 0.299 nan 8.290 nan 0.000 0.534 36 Q N -1.627 118.444 119.800 0.452 0.000 2.391 36 Q HA 0.512 4.850 4.340 -0.002 0.000 0.279 36 Q C -1.482 174.601 176.000 0.139 0.000 1.028 36 Q CA -0.650 55.306 55.803 0.256 0.000 0.836 36 Q CB 2.703 31.605 28.738 0.272 0.000 1.414 36 Q HN 0.631 nan 8.270 nan 0.000 0.397 37 F N -0.975 118.932 119.950 -0.071 0.000 2.578 37 F HA 0.804 5.329 4.527 -0.002 0.000 0.311 37 F C -1.130 174.541 175.800 -0.214 0.000 1.094 37 F CA -1.154 56.731 58.000 -0.192 0.000 0.923 37 F CB 1.333 40.186 39.000 -0.246 0.000 1.230 37 F HN 0.171 nan 8.300 nan 0.000 0.450 38 K N 3.037 123.415 120.400 -0.036 0.000 2.206 38 K HA 0.657 4.976 4.320 -0.002 0.000 0.264 38 K C -1.692 174.817 176.600 -0.151 0.000 0.967 38 K CA -0.445 55.741 56.287 -0.169 0.000 0.844 38 K CB 1.298 33.704 32.500 -0.157 0.000 1.099 38 K HN 0.883 nan 8.250 nan 0.000 0.441 39 L N 5.048 126.077 121.223 -0.324 0.000 2.322 39 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 39 L C -0.132 176.591 176.870 -0.246 0.000 1.014 39 L CA -0.790 53.848 54.840 -0.337 0.000 0.815 39 L CB 1.555 43.346 42.059 -0.448 0.000 1.247 39 L HN 0.686 nan 8.230 nan 0.000 0.421 40 K N 2.619 122.987 120.400 -0.053 0.000 2.123 40 K HA 0.886 5.204 4.320 -0.002 0.000 0.248 40 K C -1.002 175.605 176.600 0.013 0.000 0.969 40 K CA -0.790 55.510 56.287 0.022 0.000 0.882 40 K CB 2.204 34.680 32.500 -0.039 0.000 1.080 40 K HN 0.495 nan 8.250 nan 0.000 0.441 41 A N 1.316 123.981 122.820 -0.259 0.000 2.375 41 A HA 0.400 4.719 4.320 -0.002 0.000 0.291 41 A C -0.848 176.489 177.584 -0.411 0.000 1.160 41 A CA -0.784 50.907 52.037 -0.577 0.000 0.747 41 A CB 0.893 19.010 19.000 -1.471 0.000 1.170 41 A HN 0.776 nan 8.150 nan 0.000 0.458 42 S N 1.623 117.244 115.700 -0.132 0.000 2.509 42 S HA 0.879 5.347 4.470 -0.002 0.000 0.297 42 S C 0.247 174.875 174.600 0.047 0.000 1.118 42 S CA -0.085 58.118 58.200 0.006 0.000 1.074 42 S CB 1.286 64.489 63.200 0.006 0.000 1.038 42 S HN 2.593 nan 8.310 nan 0.000 0.498 43 G N 0.512 109.368 108.800 0.093 0.000 3.019 43 G HA2 0.457 4.416 3.960 -0.002 0.000 0.686 43 G HA3 0.457 4.416 3.960 -0.002 0.000 0.686 43 G C 0.336 175.284 174.900 0.079 0.000 1.056 43 G CA -0.312 44.834 45.100 0.076 0.000 0.774 43 G HN 2.632 nan 8.290 nan 0.000 0.583 44 G N 1.581 110.396 108.800 0.026 0.000 2.692 44 G HA2 0.416 4.374 3.960 -0.002 0.000 0.686 44 G HA3 0.416 4.374 3.960 -0.002 0.000 0.686 44 G C 0.509 175.217 174.900 -0.321 0.000 1.243 44 G CA 0.717 45.726 45.100 -0.153 0.000 0.782 44 G HN 2.473 nan 8.290 nan 0.000 0.625 45 D N -0.401 119.526 120.400 -0.789 0.000 3.718 45 D HA -0.112 4.526 4.640 -0.002 0.000 0.435 45 D C 1.915 177.973 176.300 -0.404 0.000 0.616 45 D CA 4.451 58.018 54.000 -0.723 0.000 0.977 45 D CB -0.921 39.471 40.800 -0.681 0.000 0.308 45 D HN 1.885 nan 8.370 nan 0.000 0.222 46 G N -2.879 105.603 108.800 -0.531 0.000 3.755 46 G HA2 0.121 4.080 3.960 -0.002 0.000 0.180 46 G HA3 0.121 4.080 3.960 -0.002 0.000 0.180 46 G C 0.133 174.625 174.900 -0.680 0.000 1.374 46 G CA 0.727 45.572 45.100 -0.426 0.000 0.860 46 G HN 0.602 nan 8.290 nan 0.000 0.743 47 T N 1.075 115.246 114.554 -0.638 0.000 2.868 47 T HA 0.610 4.959 4.350 -0.002 0.000 0.292 47 T C -1.240 172.937 174.700 -0.872 0.000 1.028 47 T CA 0.561 62.356 62.100 -0.508 0.000 1.059 47 T CB 1.006 69.705 68.868 -0.283 0.000 0.991 47 T HN 0.134 nan 8.240 nan 0.000 0.531 48 Y N -0.295 119.923 120.300 -0.137 0.000 2.479 48 Y HA 0.432 4.981 4.550 -0.002 0.000 0.338 48 Y C -0.195 175.519 175.900 -0.310 0.000 1.055 48 Y CA -1.013 56.905 58.100 -0.302 0.000 1.023 48 Y CB 2.006 40.239 38.460 -0.377 0.000 1.287 48 Y HN 0.529 nan 8.280 nan 0.000 0.447 49 S N 2.245 117.787 115.700 -0.263 0.000 2.552 49 S HA 0.522 4.990 4.470 -0.002 0.000 0.314 49 S C -1.392 173.065 174.600 -0.239 0.000 1.099 49 S CA -0.893 57.219 58.200 -0.146 0.000 1.070 49 S CB 0.534 63.694 63.200 -0.066 0.000 0.998 49 S HN 0.514 nan 8.310 nan 0.000 0.474 50 W N 1.773 123.129 121.300 0.093 0.000 2.497 50 W HA 0.772 5.431 4.660 -0.002 0.000 0.359 50 W C -0.259 176.369 176.519 0.183 0.000 1.131 50 W CA -0.658 56.749 57.345 0.105 0.000 1.280 50 W CB 0.496 29.985 29.460 0.049 0.000 1.319 50 W HN 0.684 nan 8.180 nan 0.000 0.626 51 Y N 0.221 120.687 120.300 0.277 0.000 2.702 51 Y HA 0.496 5.045 4.550 -0.002 0.000 0.336 51 Y C -1.127 174.863 175.900 0.150 0.000 1.203 51 Y CA -1.243 56.951 58.100 0.157 0.000 1.072 51 Y CB 1.250 39.769 38.460 0.099 0.000 1.327 51 Y HN 0.472 nan 8.280 nan 0.000 0.456 52 S N 2.129 117.557 115.700 -0.453 0.000 2.548 52 S HA 0.388 4.857 4.470 -0.002 0.000 0.276 52 S C -0.104 174.293 174.600 -0.339 0.000 1.129 52 S CA -0.665 57.416 58.200 -0.199 0.000 0.931 52 S CB 2.060 65.183 63.200 -0.129 0.000 1.068 52 S HN 0.760 nan 8.310 nan 0.000 0.480 53 E N 2.107 122.314 120.200 0.012 0.000 2.021 53 E HA -0.107 4.241 4.350 -0.002 0.000 0.200 53 E C 0.361 176.955 176.600 -0.010 0.000 1.015 53 E CA 1.569 58.020 56.400 0.086 0.000 0.824 53 E CB 0.078 29.845 29.700 0.112 0.000 0.762 53 E HN 0.713 nan 8.360 nan 0.000 0.454 54 N N -0.562 118.128 118.700 -0.017 0.000 2.511 54 N HA 0.033 4.772 4.740 -0.002 0.000 0.249 54 N C -0.054 175.421 175.510 -0.059 0.000 0.971 54 N CA 0.324 53.359 53.050 -0.024 0.000 0.938 54 N CB 1.173 39.666 38.487 0.011 0.000 1.131 54 N HN 0.133 nan 8.380 nan 0.000 0.505 55 T N -0.562 113.937 114.554 -0.092 0.000 3.007 55 T HA -0.051 4.298 4.350 -0.002 0.000 0.270 55 T C 1.449 176.097 174.700 -0.086 0.000 1.107 55 T CA 0.789 62.824 62.100 -0.108 0.000 1.118 55 T CB 0.068 68.868 68.868 -0.112 0.000 0.889 55 T HN 0.250 nan 8.240 nan 0.000 0.506 56 S N 0.444 116.111 115.700 -0.056 0.000 2.562 56 S HA 0.367 4.836 4.470 -0.002 0.000 0.221 56 S C 1.469 176.046 174.600 -0.039 0.000 0.975 56 S CA 0.074 58.244 58.200 -0.049 0.000 0.918 56 S CB -0.224 62.962 63.200 -0.024 0.000 0.772 56 S HN 0.548 nan 8.310 nan 0.000 0.531 57 I N 0.430 120.989 120.570 -0.018 0.000 4.139 57 I HA 0.370 4.539 4.170 -0.002 0.000 0.335 57 I C 0.459 176.581 176.117 0.008 0.000 1.327 57 I CA -0.052 61.269 61.300 0.034 0.000 1.112 57 I CB 0.650 38.701 38.000 0.086 0.000 1.058 57 I HN 0.160 nan 8.210 nan 0.000 0.396 58 A N -0.304 122.483 122.820 -0.054 0.000 2.549 58 A HA 0.682 5.001 4.320 -0.002 0.000 0.291 58 A C -0.776 176.731 177.584 -0.128 0.000 1.034 58 A CA -0.318 51.664 52.037 -0.092 0.000 0.655 58 A CB 1.573 20.568 19.000 -0.009 0.000 1.299 58 A HN -0.103 nan 8.150 nan 0.000 0.427 59 T N -0.798 113.654 114.554 -0.170 0.000 2.821 59 T HA 0.739 5.087 4.350 -0.002 0.000 0.306 59 T C -1.959 172.623 174.700 -0.198 0.000 1.313 59 T CA 0.320 62.318 62.100 -0.169 0.000 1.012 59 T CB 1.494 70.264 68.868 -0.165 0.000 1.298 59 T HN 2.358 nan 8.240 nan 0.000 0.502 60 V N 2.975 122.792 119.914 -0.162 0.000 3.108 60 V HA 0.576 4.695 4.120 -0.002 0.000 0.287 60 V C -2.101 173.922 176.094 -0.118 0.000 1.436 60 V CA -0.751 61.433 62.300 -0.194 0.000 1.001 60 V CB 2.301 33.983 31.823 -0.235 0.000 1.141 60 V HN 1.107 nan 8.190 nan 0.000 0.443 61 D N 4.479 124.789 120.400 -0.150 0.000 2.326 61 D HA 0.610 5.248 4.640 -0.002 0.000 0.248 61 D C 0.292 176.563 176.300 -0.049 0.000 1.001 61 D CA -0.167 53.794 54.000 -0.066 0.000 0.961 61 D CB 2.005 42.765 40.800 -0.066 0.000 1.183 61 D HN 1.118 nan 8.370 nan 0.000 0.502 62 A N 0.356 123.230 122.820 0.090 0.000 2.899 62 A HA 0.374 4.692 4.320 -0.002 0.000 0.290 62 A C 0.793 178.464 177.584 0.144 0.000 1.768 62 A CA 0.784 52.962 52.037 0.235 0.000 1.304 62 A CB -1.326 17.788 19.000 0.190 0.000 0.990 62 A HN 0.844 nan 8.150 nan 0.000 0.596 63 S N -0.742 114.962 115.700 0.005 0.000 1.540 63 S HA 0.288 4.756 4.470 -0.002 0.000 0.173 63 S C 1.221 175.606 174.600 -0.359 0.000 0.670 63 S CA 0.651 58.824 58.200 -0.046 0.000 1.643 63 S CB -0.815 62.340 63.200 -0.075 0.000 0.977 63 S HN 2.313 nan 8.310 nan 0.000 0.367 64 G N 1.683 109.937 108.800 -0.911 0.000 2.205 64 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.180 64 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.180 64 G C -0.256 174.219 174.900 -0.709 0.000 1.004 64 G CA 0.068 44.453 45.100 -1.192 0.000 0.670 64 G HN 0.671 nan 8.290 nan 0.000 0.496 65 K N 1.417 121.507 120.400 -0.517 0.000 2.284 65 K HA 0.563 4.881 4.320 -0.002 0.000 0.287 65 K C -0.034 176.279 176.600 -0.478 0.000 1.081 65 K CA -0.265 55.777 56.287 -0.408 0.000 0.910 65 K CB 0.755 33.099 32.500 -0.261 0.000 1.088 65 K HN 0.036 nan 8.250 nan 0.000 0.478 66 V N 2.969 122.470 119.914 -0.689 0.000 2.769 66 V HA 0.424 4.543 4.120 -0.002 0.000 0.312 66 V C -0.379 175.314 176.094 -0.668 0.000 1.058 66 V CA -0.689 61.154 62.300 -0.761 0.000 0.952 66 V CB 2.166 33.289 31.823 -1.166 0.000 1.019 66 V HN 0.828 nan 8.190 nan 0.000 0.445 67 T N 3.862 118.150 114.554 -0.444 0.000 3.089 67 T HA 0.447 4.796 4.350 -0.002 0.000 0.340 67 T C -0.641 173.874 174.700 -0.308 0.000 1.008 67 T CA -0.548 61.372 62.100 -0.300 0.000 1.096 67 T CB 0.600 69.372 68.868 -0.159 0.000 1.024 67 T HN 0.294 nan 8.240 nan 0.000 0.477 68 L N 2.986 124.022 121.223 -0.313 0.000 2.573 68 L HA 0.160 4.499 4.340 -0.002 0.000 0.290 68 L C 1.304 177.911 176.870 -0.438 0.000 1.247 68 L CA 0.481 55.136 54.840 -0.307 0.000 0.876 68 L CB 0.156 42.011 42.059 -0.339 0.000 1.123 68 L HN 0.582 nan 8.230 nan 0.000 0.505 69 N N 1.008 119.493 118.700 -0.359 0.000 2.159 69 N HA 0.325 5.064 4.740 -0.002 0.000 0.217 69 N C 0.382 175.746 175.510 -0.243 0.000 1.223 69 N CA 0.542 53.296 53.050 -0.492 0.000 0.896 69 N CB 1.702 39.976 38.487 -0.355 0.000 1.064 69 N HN 0.766 nan 8.380 nan 0.000 0.518 70 G N -0.013 108.736 108.800 -0.085 0.000 2.430 70 G HA2 0.237 4.196 3.960 -0.002 0.000 0.300 70 G HA3 0.237 4.196 3.960 -0.002 0.000 0.300 70 G C -1.785 173.203 174.900 0.147 0.000 1.330 70 G CA -0.660 44.456 45.100 0.026 0.000 0.813 70 G HN -0.023 nan 8.290 nan 0.000 0.487 71 K N -0.469 119.995 120.400 0.107 0.000 2.098 71 K HA 0.676 4.995 4.320 -0.002 0.000 0.261 71 K C 0.423 177.060 176.600 0.061 0.000 0.987 71 K CA 0.600 56.932 56.287 0.074 0.000 0.916 71 K CB 1.296 33.779 32.500 -0.027 0.000 1.039 71 K HN 1.789 nan 8.250 nan 0.000 0.455 72 G N 0.543 109.347 108.800 0.008 0.000 2.325 72 G HA2 0.023 3.982 3.960 -0.002 0.000 0.285 72 G HA3 0.023 3.982 3.960 -0.002 0.000 0.285 72 G C -1.565 173.393 174.900 0.096 0.000 1.303 72 G CA -0.838 44.280 45.100 0.031 0.000 0.970 72 G HN 0.550 nan 8.290 nan 0.000 0.490 73 S N -1.568 114.187 115.700 0.091 0.000 2.566 73 S HA 0.906 5.374 4.470 -0.002 0.000 0.298 73 S C -0.732 173.936 174.600 0.114 0.000 1.083 73 S CA -0.261 58.010 58.200 0.119 0.000 0.978 73 S CB 1.986 65.217 63.200 0.051 0.000 1.073 73 S HN 1.729 nan 8.310 nan 0.000 0.491 74 V N 1.546 121.535 119.914 0.125 0.000 3.264 74 V HA 0.664 4.783 4.120 -0.002 0.000 0.294 74 V C -1.809 174.351 176.094 0.109 0.000 1.429 74 V CA -0.736 61.626 62.300 0.103 0.000 1.053 74 V CB 2.322 34.205 31.823 0.100 0.000 1.128 74 V HN 0.847 nan 8.190 nan 0.000 0.452 75 V N 2.850 122.830 119.914 0.111 0.000 2.448 75 V HA 0.748 4.867 4.120 -0.002 0.000 0.295 75 V C -0.425 175.780 176.094 0.186 0.000 1.025 75 V CA -0.594 61.790 62.300 0.141 0.000 0.859 75 V CB 1.260 33.154 31.823 0.118 0.000 0.988 75 V HN 0.908 nan 8.190 nan 0.000 0.431 76 I N 2.253 122.975 120.570 0.254 0.000 2.382 76 I HA 0.760 4.928 4.170 -0.002 0.000 0.286 76 I C -0.228 176.096 176.117 0.345 0.000 1.002 76 I CA -0.723 60.749 61.300 0.287 0.000 1.135 76 I CB 1.563 39.739 38.000 0.293 0.000 1.288 76 I HN 0.836 nan 8.210 nan 0.000 0.448 77 K N 5.039 125.635 120.400 0.327 0.000 2.292 77 K HA 0.871 5.189 4.320 -0.002 0.000 0.257 77 K C -0.755 175.930 176.600 0.142 0.000 0.940 77 K CA -0.756 55.672 56.287 0.234 0.000 0.811 77 K CB 2.184 34.782 32.500 0.163 0.000 1.120 77 K HN 0.687 nan 8.250 nan 0.000 0.428 78 A N 2.251 125.058 122.820 -0.022 0.000 2.331 78 A HA 0.401 4.719 4.320 -0.002 0.000 0.283 78 A C -0.533 176.914 177.584 -0.229 0.000 1.142 78 A CA -0.436 51.379 52.037 -0.371 0.000 0.812 78 A CB 0.496 19.054 19.000 -0.737 0.000 1.074 78 A HN 0.707 nan 8.150 nan 0.000 0.497 79 T N 2.457 116.865 114.554 -0.243 0.000 3.009 79 T HA 0.395 4.743 4.350 -0.002 0.000 0.346 79 T C 0.302 174.904 174.700 -0.163 0.000 1.092 79 T CA -0.160 61.847 62.100 -0.155 0.000 1.080 79 T CB 0.333 69.129 68.868 -0.121 0.000 1.037 79 T HN 0.951 nan 8.240 nan 0.000 0.487 80 S N 2.008 117.624 115.700 -0.140 0.000 2.584 80 S HA 0.375 4.844 4.470 -0.002 0.000 0.270 80 S C 1.889 176.325 174.600 -0.274 0.000 1.346 80 S CA -0.083 57.977 58.200 -0.232 0.000 1.018 80 S CB 0.759 63.817 63.200 -0.237 0.000 0.899 80 S HN 0.699 nan 8.310 nan 0.000 0.542 81 G N 1.553 110.143 108.800 -0.350 0.000 2.529 81 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.219 81 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.219 81 G C 0.804 175.553 174.900 -0.252 0.000 1.177 81 G CA 1.055 45.990 45.100 -0.275 0.000 0.773 81 G HN 0.996 nan 8.290 nan 0.000 0.573 82 D N 1.412 121.591 120.400 -0.369 0.000 2.636 82 D HA -0.013 4.626 4.640 -0.002 0.000 0.256 82 D C 0.395 176.571 176.300 -0.208 0.000 1.280 82 D CA 0.453 54.256 54.000 -0.329 0.000 0.910 82 D CB -1.022 39.374 40.800 -0.672 0.000 1.045 82 D HN 0.660 nan 8.370 nan 0.000 0.472 83 K N -0.271 120.030 120.400 -0.165 0.000 4.075 83 K HA -0.287 4.032 4.320 -0.002 0.000 0.278 83 K C -0.917 175.622 176.600 -0.102 0.000 0.862 83 K CA 0.777 56.994 56.287 -0.116 0.000 0.762 83 K CB -2.237 30.216 32.500 -0.077 0.000 1.660 83 K HN 0.408 nan 8.250 nan 0.000 0.437 84 Q N 1.415 121.145 119.800 -0.117 0.000 2.320 84 Q HA 0.208 4.547 4.340 -0.002 0.000 0.268 84 Q C -0.985 174.969 176.000 -0.077 0.000 1.023 84 Q CA -0.718 55.034 55.803 -0.085 0.000 0.744 84 Q CB 2.228 30.913 28.738 -0.089 0.000 1.246 84 Q HN 0.387 nan 8.270 nan 0.000 0.462 85 T N 2.372 116.891 114.554 -0.059 0.000 2.733 85 T HA 0.356 4.705 4.350 -0.002 0.000 0.294 85 T C -0.281 174.403 174.700 -0.026 0.000 0.956 85 T CA -0.302 61.767 62.100 -0.052 0.000 0.987 85 T CB 0.625 69.464 68.868 -0.048 0.000 0.920 85 T HN 0.206 nan 8.240 nan 0.000 0.470 86 V N 3.659 123.558 119.914 -0.024 0.000 2.407 86 V HA 0.370 4.489 4.120 -0.002 0.000 0.291 86 V C 0.335 176.466 176.094 0.063 0.000 1.018 86 V CA -0.872 61.436 62.300 0.013 0.000 0.842 86 V CB 1.653 33.477 31.823 0.002 0.000 0.996 86 V HN 0.860 nan 8.190 nan 0.000 0.426 87 S N 3.585 119.337 115.700 0.088 0.000 2.584 87 S HA 0.566 5.034 4.470 -0.002 0.000 0.273 87 S C -0.870 173.853 174.600 0.205 0.000 1.311 87 S CA -0.184 58.100 58.200 0.140 0.000 1.034 87 S CB 0.692 63.952 63.200 0.101 0.000 0.939 87 S HN 0.665 nan 8.310 nan 0.000 0.513 88 Y N 1.879 122.239 120.300 0.100 0.000 2.361 88 Y HA 0.373 4.922 4.550 -0.002 0.000 0.337 88 Y C 0.307 176.257 175.900 0.084 0.000 0.965 88 Y CA -0.746 57.409 58.100 0.091 0.000 1.091 88 Y CB 1.077 39.614 38.460 0.129 0.000 1.182 88 Y HN 0.725 nan 8.280 nan 0.000 0.450 89 T N 3.992 118.314 114.554 -0.386 0.000 2.910 89 T HA 0.523 4.872 4.350 -0.002 0.000 0.293 89 T C -0.315 174.213 174.700 -0.287 0.000 1.015 89 T CA -0.505 61.441 62.100 -0.257 0.000 1.094 89 T CB 0.836 69.563 68.868 -0.235 0.000 0.968 89 T HN 0.571 nan 8.240 nan 0.000 0.521 90 I N 3.167 123.718 120.570 -0.031 0.000 2.555 90 I HA 0.220 4.389 4.170 -0.002 0.000 0.275 90 I C 0.402 176.609 176.117 0.150 0.000 1.082 90 I CA -0.981 60.377 61.300 0.096 0.000 1.167 90 I CB 0.943 39.069 38.000 0.210 0.000 1.312 90 I HN 0.762 nan 8.210 nan 0.000 0.493 91 K N 5.177 125.629 120.400 0.087 0.000 2.336 91 K HA 0.557 4.876 4.320 -0.002 0.000 0.290 91 K C 0.373 177.013 176.600 0.066 0.000 1.067 91 K CA -0.410 55.908 56.287 0.053 0.000 0.962 91 K CB 0.879 33.375 32.500 -0.007 0.000 1.008 91 K HN 0.471 nan 8.250 nan 0.000 0.467 92 A N 5.387 128.192 122.820 -0.025 0.000 2.642 92 A HA -0.020 4.299 4.320 -0.002 0.000 0.228 92 A C -1.547 175.701 177.584 -0.559 0.000 1.045 92 A CA -0.480 51.370 52.037 -0.310 0.000 0.760 92 A CB -0.583 18.285 19.000 -0.220 0.000 0.958 92 A HN 0.793 nan 8.150 nan 0.000 0.505 93 P HA 0.228 nan 4.420 nan 0.000 0.277 93 P C 0.480 177.454 177.300 -0.543 0.000 1.271 93 P CA -0.236 62.216 63.100 -1.080 0.000 0.795 93 P CB 1.048 31.660 31.700 -1.812 0.000 1.101 94 S N -0.941 114.517 115.700 -0.404 0.000 2.395 94 S HA 0.041 4.509 4.470 -0.002 0.000 0.225 94 S C 0.215 174.790 174.600 -0.043 0.000 1.027 94 S CA 0.982 59.090 58.200 -0.154 0.000 0.965 94 S CB -0.691 62.493 63.200 -0.027 0.000 0.812 94 S HN 0.711 nan 8.310 nan 0.000 0.482 95 Y N -0.932 119.240 120.300 -0.213 0.000 2.465 95 Y HA 0.641 5.190 4.550 -0.002 0.000 0.323 95 Y C -1.132 174.679 175.900 -0.149 0.000 1.191 95 Y CA -1.380 56.626 58.100 -0.156 0.000 1.082 95 Y CB 0.465 38.873 38.460 -0.086 0.000 1.334 95 Y HN -0.022 nan 8.280 nan 0.000 0.449 96 M N 4.879 124.469 119.600 -0.016 0.000 2.508 96 M HA 0.674 5.153 4.480 -0.002 0.000 0.327 96 M C -1.850 174.529 176.300 0.133 0.000 1.160 96 M CA -0.907 54.398 55.300 0.008 0.000 0.980 96 M CB 1.422 34.065 32.600 0.071 0.000 1.693 96 M HN 0.796 nan 8.290 nan 0.000 0.452 97 I N 3.834 124.472 120.570 0.115 0.000 2.440 97 I HA 0.348 4.516 4.170 -0.002 0.000 0.294 97 I C -0.393 175.789 176.117 0.107 0.000 0.995 97 I CA 0.106 61.481 61.300 0.126 0.000 1.306 97 I CB 1.362 39.434 38.000 0.120 0.000 1.407 97 I HN 0.550 nan 8.210 nan 0.000 0.501 98 K N 5.303 125.765 120.400 0.103 0.000 2.545 98 K HA 0.593 4.912 4.320 -0.002 0.000 0.252 98 K C -1.735 174.905 176.600 0.068 0.000 0.948 98 K CA -0.513 55.839 56.287 0.108 0.000 0.827 98 K CB 1.388 33.951 32.500 0.105 0.000 1.128 98 K HN 0.349 nan 8.250 nan 0.000 0.429 99 V N 5.144 125.077 119.914 0.032 0.000 2.432 99 V HA 0.104 4.222 4.120 -0.002 0.000 0.271 99 V C -0.158 175.898 176.094 -0.064 0.000 1.046 99 V CA -0.010 62.264 62.300 -0.043 0.000 0.945 99 V CB 1.169 32.897 31.823 -0.159 0.000 0.992 99 V HN 0.923 nan 8.190 nan 0.000 0.471 100 D N 3.338 123.728 120.400 -0.018 0.000 2.556 100 D HA 0.319 4.957 4.640 -0.002 0.000 0.260 100 D C 0.095 176.394 176.300 -0.002 0.000 1.329 100 D CA 0.034 54.031 54.000 -0.006 0.000 1.088 100 D CB 0.173 40.990 40.800 0.029 0.000 0.925 100 D HN 0.392 nan 8.370 nan 0.000 0.247 101 K N -0.598 119.839 120.400 0.063 0.000 2.246 101 K HA 0.462 4.780 4.320 -0.002 0.000 0.239 101 K C -1.075 175.649 176.600 0.207 0.000 1.089 101 K CA -0.777 55.576 56.287 0.109 0.000 0.892 101 K CB 0.967 33.497 32.500 0.051 0.000 1.334 101 K HN 0.257 nan 8.250 nan 0.000 0.507 102 Q N -0.089 119.802 119.800 0.151 0.000 2.309 102 Q HA 0.887 5.225 4.340 -0.002 0.000 0.264 102 Q C -1.079 174.946 176.000 0.041 0.000 1.008 102 Q CA -1.270 54.567 55.803 0.056 0.000 0.853 102 Q CB 2.190 30.795 28.738 -0.221 0.000 1.314 102 Q HN 0.518 nan 8.270 nan 0.000 0.448 103 A N 1.132 124.033 122.820 0.135 0.000 2.490 103 A HA 0.421 4.739 4.320 -0.002 0.000 0.292 103 A C -1.774 176.076 177.584 0.443 0.000 1.047 103 A CA -1.010 51.088 52.037 0.101 0.000 0.632 103 A CB 0.320 19.298 19.000 -0.036 0.000 1.323 103 A HN 0.557 nan 8.150 nan 0.000 0.448 104 Y N 0.790 121.258 120.300 0.281 0.000 2.712 104 Y HA 0.130 4.678 4.550 -0.002 0.000 0.333 104 Y C 1.580 177.545 175.900 0.109 0.000 1.225 104 Y CA 0.744 59.016 58.100 0.285 0.000 1.499 104 Y CB -0.384 38.158 38.460 0.136 0.000 1.288 104 Y HN 0.802 nan 8.280 nan 0.000 0.575 105 Y N 2.921 123.012 120.300 -0.349 0.000 2.144 105 Y HA -0.426 4.123 4.550 -0.002 0.000 0.277 105 Y C 2.093 177.755 175.900 -0.397 0.000 1.229 105 Y CA 2.022 59.485 58.100 -1.062 0.000 1.144 105 Y CB -0.714 36.969 38.460 -1.295 0.000 0.953 105 Y HN 0.737 nan 8.280 nan 0.000 0.515 106 A N 0.975 123.890 122.820 0.159 0.000 1.862 106 A HA -0.331 3.988 4.320 -0.002 0.000 0.217 106 A C 2.048 179.661 177.584 0.049 0.000 1.251 106 A CA 2.688 54.809 52.037 0.139 0.000 0.673 106 A CB -1.445 17.637 19.000 0.138 0.000 0.843 106 A HN 0.696 nan 8.150 nan 0.000 0.458 107 D N 0.060 120.491 120.400 0.051 0.000 2.378 107 D HA 0.102 4.741 4.640 -0.002 0.000 0.222 107 D C 1.374 177.669 176.300 -0.009 0.000 0.980 107 D CA 1.094 55.099 54.000 0.009 0.000 0.907 107 D CB -0.342 40.451 40.800 -0.011 0.000 0.899 107 D HN 0.440 nan 8.370 nan 0.000 0.527 108 A N -0.307 122.495 122.820 -0.030 0.000 2.251 108 A HA 0.189 4.508 4.320 -0.002 0.000 0.209 108 A C 1.910 179.391 177.584 -0.172 0.000 1.187 108 A CA 0.045 52.066 52.037 -0.026 0.000 0.823 108 A CB -0.086 18.976 19.000 0.103 0.000 0.846 108 A HN 0.106 nan 8.150 nan 0.000 0.486 109 M N -1.477 117.991 119.600 -0.220 0.000 2.304 109 M HA 0.124 4.603 4.480 -0.002 0.000 0.281 109 M C 1.881 178.123 176.300 -0.097 0.000 1.014 109 M CA 0.961 56.117 55.300 -0.239 0.000 1.054 109 M CB 0.059 32.477 32.600 -0.303 0.000 1.551 109 M HN 0.479 nan 8.290 nan 0.000 0.548 110 S N 1.286 116.951 115.700 -0.058 0.000 2.356 110 S HA -0.021 4.448 4.470 -0.002 0.000 0.219 110 S C 1.863 176.451 174.600 -0.019 0.000 1.036 110 S CA 0.808 58.992 58.200 -0.025 0.000 0.965 110 S CB -0.286 62.908 63.200 -0.011 0.000 0.864 110 S HN 0.474 nan 8.310 nan 0.000 0.471 111 I N 0.834 121.396 120.570 -0.014 0.000 2.099 111 I HA -0.115 4.054 4.170 -0.002 0.000 0.239 111 I C 1.918 178.034 176.117 -0.003 0.000 1.066 111 I CA 1.353 62.653 61.300 -0.001 0.000 1.324 111 I CB -1.480 36.527 38.000 0.012 0.000 1.037 111 I HN 0.299 nan 8.210 nan 0.000 0.401 112 c N 2.271 120.865 118.600 -0.010 0.000 2.477 112 c HA 0.110 4.679 4.570 -0.002 0.000 0.321 112 c C 0.763 174.839 174.090 -0.023 0.000 1.369 112 c CA -0.515 55.808 56.329 -0.011 0.000 1.607 112 c CB -2.698 39.803 42.510 -0.014 0.000 1.632 112 c HN 0.434 nan 8.230 nan 0.000 0.597 113 K N 2.028 122.415 120.400 -0.022 0.000 4.923 113 K HA -0.291 4.027 4.320 -0.002 0.000 0.290 113 K C 0.486 177.070 176.600 -0.027 0.000 0.699 113 K CA 0.715 56.990 56.287 -0.021 0.000 0.799 113 K CB -1.056 31.437 32.500 -0.011 0.000 2.041 113 K HN 0.631 nan 8.250 nan 0.000 0.378 114 N N -1.092 117.585 118.700 -0.038 0.000 2.886 114 N HA -0.249 4.490 4.740 -0.002 0.000 0.223 114 N C -0.222 175.260 175.510 -0.047 0.000 0.828 114 N CA 1.988 55.015 53.050 -0.039 0.000 1.180 114 N CB -0.737 37.736 38.487 -0.024 0.000 0.972 114 N HN 0.486 nan 8.380 nan 0.000 0.616 115 L N 1.139 122.338 121.223 -0.040 0.000 2.361 115 L HA 0.421 4.760 4.340 -0.002 0.000 0.278 115 L C -0.315 176.529 176.870 -0.043 0.000 1.113 115 L CA -0.263 54.553 54.840 -0.039 0.000 0.849 115 L CB 0.177 42.222 42.059 -0.024 0.000 1.155 115 L HN 0.286 nan 8.230 nan 0.000 0.452 116 L N 2.371 123.563 121.223 -0.051 0.000 3.189 116 L HA 0.340 4.678 4.340 -0.002 0.000 0.244 116 L C -2.805 174.042 176.870 -0.038 0.000 0.980 116 L CA -1.485 53.333 54.840 -0.036 0.000 1.035 116 L CB 0.318 42.346 42.059 -0.051 0.000 1.625 116 L HN 0.081 nan 8.230 nan 0.000 0.447 117 P HA -0.158 nan 4.420 nan 0.000 0.056 117 P C 1.006 178.291 177.300 -0.024 0.000 0.542 117 P CA 1.509 64.597 63.100 -0.021 0.000 1.074 117 P CB -0.323 31.404 31.700 0.045 0.000 1.758 118 S N -0.140 115.522 115.700 -0.064 0.000 2.571 118 S HA -0.042 4.427 4.470 -0.002 0.000 0.245 118 S C 0.848 175.431 174.600 -0.027 0.000 0.976 118 S CA 1.041 59.214 58.200 -0.044 0.000 0.954 118 S CB -0.472 62.686 63.200 -0.069 0.000 0.756 118 S HN 0.537 nan 8.310 nan 0.000 0.535 119 T N -1.413 113.123 114.554 -0.030 0.000 2.652 119 T HA 0.251 4.600 4.350 -0.002 0.000 0.303 119 T C 0.167 174.842 174.700 -0.041 0.000 1.738 119 T CA 0.038 62.125 62.100 -0.022 0.000 0.969 119 T CB 0.604 69.454 68.868 -0.031 0.000 1.778 119 T HN 0.021 nan 8.240 nan 0.000 0.494 120 Q N 0.802 120.575 119.800 -0.045 0.000 2.002 120 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 120 Q C 2.071 177.961 176.000 -0.183 0.000 0.988 120 Q CA 4.098 59.841 55.803 -0.099 0.000 0.843 120 Q CB -1.071 27.631 28.738 -0.059 0.000 0.908 120 Q HN 0.909 nan 8.270 nan 0.000 0.420 121 T N -1.644 112.842 114.554 -0.112 0.000 2.653 121 T HA -0.229 4.119 4.350 -0.002 0.000 0.268 121 T C 1.858 176.510 174.700 -0.080 0.000 1.035 121 T CA 1.768 63.813 62.100 -0.092 0.000 1.154 121 T CB -1.231 67.617 68.868 -0.033 0.000 0.862 121 T HN 0.146 nan 8.240 nan 0.000 0.441 122 V N 2.268 122.139 119.914 -0.072 0.000 2.223 122 V HA -0.221 3.898 4.120 -0.002 0.000 0.253 122 V C 2.746 178.861 176.094 0.035 0.000 1.061 122 V CA 2.355 64.627 62.300 -0.046 0.000 1.035 122 V CB -0.787 30.957 31.823 -0.131 0.000 0.653 122 V HN 0.551 nan 8.190 nan 0.000 0.454 123 L N 0.052 121.258 121.223 -0.029 0.000 2.551 123 L HA -0.039 4.299 4.340 -0.002 0.000 0.228 123 L C 2.456 179.315 176.870 -0.018 0.000 1.153 123 L CA 1.245 56.117 54.840 0.053 0.000 0.851 123 L CB -0.537 41.605 42.059 0.139 0.000 0.959 123 L HN 0.479 nan 8.230 nan 0.000 0.451 124 S N -0.231 115.329 115.700 -0.233 0.000 2.436 124 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 124 S C 1.410 176.095 174.600 0.141 0.000 1.014 124 S CA 0.897 58.985 58.200 -0.186 0.000 0.950 124 S CB 0.064 63.111 63.200 -0.255 0.000 0.784 124 S HN 0.415 nan 8.310 nan 0.000 0.504 125 D N 0.922 121.413 120.400 0.151 0.000 2.271 125 D HA 0.090 4.729 4.640 -0.002 0.000 0.206 125 D C 1.373 177.833 176.300 0.268 0.000 0.967 125 D CA 0.256 54.377 54.000 0.203 0.000 0.867 125 D CB -0.280 40.630 40.800 0.183 0.000 0.960 125 D HN 0.405 nan 8.370 nan 0.000 0.509 126 I N 0.450 121.185 120.570 0.275 0.000 3.456 126 I HA -0.159 4.010 4.170 -0.002 0.000 0.291 126 I C 1.008 177.348 176.117 0.372 0.000 1.307 126 I CA 0.674 62.130 61.300 0.260 0.000 1.333 126 I CB -0.330 37.782 38.000 0.186 0.000 1.032 126 I HN -0.082 nan 8.210 nan 0.000 0.506 127 Y N -0.089 120.366 120.300 0.259 0.000 2.769 127 Y HA 0.147 4.696 4.550 -0.002 0.000 0.266 127 Y C 1.586 177.617 175.900 0.219 0.000 1.091 127 Y CA 0.260 58.515 58.100 0.257 0.000 1.272 127 Y CB 0.184 38.818 38.460 0.290 0.000 1.469 127 Y HN 0.162 nan 8.280 nan 0.000 0.475 128 D N -0.236 120.315 120.400 0.252 0.000 2.358 128 D HA -0.006 4.633 4.640 -0.002 0.000 0.241 128 D C 1.009 177.358 176.300 0.081 0.000 1.094 128 D CA 0.867 54.944 54.000 0.128 0.000 0.907 128 D CB 0.306 41.203 40.800 0.163 0.000 0.893 128 D HN 0.225 nan 8.370 nan 0.000 0.528 129 S N -1.469 114.312 115.700 0.135 0.000 2.691 129 S HA 0.092 4.561 4.470 -0.002 0.000 0.258 129 S C 0.632 175.198 174.600 -0.057 0.000 1.078 129 S CA -0.517 57.756 58.200 0.121 0.000 1.000 129 S CB 0.523 63.940 63.200 0.361 0.000 0.942 129 S HN 0.254 nan 8.310 nan 0.000 0.521 130 W N 1.763 123.037 121.300 -0.044 0.000 2.413 130 W HA 0.524 5.183 4.660 -0.002 0.000 0.288 130 W C 1.265 177.747 176.519 -0.062 0.000 0.958 130 W CA 0.194 57.527 57.345 -0.021 0.000 1.333 130 W CB -0.114 29.331 29.460 -0.024 0.000 1.002 130 W HN 0.419 nan 8.180 nan 0.000 0.562 131 G N 1.696 110.417 108.800 -0.133 0.000 2.512 131 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.254 131 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.254 131 G C 0.149 174.941 174.900 -0.181 0.000 1.199 131 G CA -0.188 44.601 45.100 -0.518 0.000 0.941 131 G HN 0.588 nan 8.290 nan 0.000 0.569 132 A N -0.078 122.783 122.820 0.069 0.000 2.371 132 A HA 0.790 5.109 4.320 -0.002 0.000 0.257 132 A C 1.440 179.180 177.584 0.260 0.000 1.089 132 A CA 0.980 53.190 52.037 0.289 0.000 0.794 132 A CB 0.981 20.095 19.000 0.189 0.000 1.029 132 A HN 2.424 nan 8.150 nan 0.000 0.488 133 A N 1.712 124.657 122.820 0.210 0.000 2.251 133 A HA 0.020 4.339 4.320 -0.002 0.000 0.209 133 A C 1.345 178.973 177.584 0.073 0.000 1.187 133 A CA 0.744 52.823 52.037 0.070 0.000 0.823 133 A CB -0.468 18.472 19.000 -0.100 0.000 0.846 133 A HN 0.897 nan 8.150 nan 0.000 0.486 134 N N 0.112 118.887 118.700 0.126 0.000 2.461 134 N HA -0.045 4.693 4.740 -0.002 0.000 0.188 134 N C 0.267 175.790 175.510 0.022 0.000 1.134 134 N CA 0.309 53.442 53.050 0.138 0.000 0.878 134 N CB -0.213 38.332 38.487 0.097 0.000 0.972 134 N HN 0.391 nan 8.380 nan 0.000 0.456 135 K N 0.272 120.563 120.400 -0.181 0.000 2.994 135 K HA 0.177 4.496 4.320 -0.002 0.000 0.231 135 K C -0.961 175.040 176.600 -0.999 0.000 1.174 135 K CA -0.070 55.896 56.287 -0.535 0.000 1.221 135 K CB -0.090 32.037 32.500 -0.622 0.000 1.166 135 K HN 0.171 nan 8.250 nan 0.000 0.453 136 Y N -1.842 118.484 120.300 0.044 0.000 2.655 136 Y HA -0.006 4.542 4.550 -0.002 0.000 0.336 136 Y C 1.676 177.700 175.900 0.207 0.000 1.154 136 Y CA -1.061 57.099 58.100 0.100 0.000 1.055 136 Y CB 1.067 39.556 38.460 0.049 0.000 1.295 136 Y HN 0.021 nan 8.280 nan 0.000 0.465 137 S N -0.652 115.260 115.700 0.352 0.000 2.359 137 S HA -0.263 4.205 4.470 -0.002 0.000 0.222 137 S C 1.008 175.785 174.600 0.295 0.000 1.038 137 S CA 1.998 60.348 58.200 0.250 0.000 1.051 137 S CB -0.712 62.594 63.200 0.177 0.000 0.944 137 S HN 0.845 nan 8.310 nan 0.000 0.433 138 H N 0.126 119.307 119.070 0.186 0.000 2.749 138 H HA 0.271 4.826 4.556 -0.002 0.000 0.306 138 H C -0.204 174.846 175.328 -0.463 0.000 1.091 138 H CA -0.103 55.830 56.048 -0.191 0.000 1.180 138 H CB 0.022 29.443 29.762 -0.567 0.000 1.349 138 H HN 0.486 nan 8.280 nan 0.000 0.570 139 Y N -1.895 118.442 120.300 0.062 0.000 2.245 139 Y HA -0.024 4.524 4.550 -0.002 0.000 0.138 139 Y C 2.014 177.927 175.900 0.022 0.000 2.103 139 Y CA 0.232 58.345 58.100 0.022 0.000 1.451 139 Y CB -0.337 38.187 38.460 0.105 0.000 1.506 139 Y HN 0.189 nan 8.280 nan 0.000 0.274 140 S N 0.569 116.426 115.700 0.261 0.000 2.725 140 S HA -0.405 4.064 4.470 -0.002 0.000 0.447 140 S C 1.730 176.373 174.600 0.071 0.000 1.162 140 S CA 2.585 60.855 58.200 0.117 0.000 2.709 140 S CB -2.439 60.805 63.200 0.073 0.000 2.136 140 S HN 1.043 nan 8.310 nan 0.000 0.523 141 S N 2.961 118.690 115.700 0.050 0.000 2.528 141 S HA 0.150 4.619 4.470 -0.002 0.000 0.244 141 S C 0.731 175.346 174.600 0.024 0.000 0.982 141 S CA 0.984 59.198 58.200 0.023 0.000 0.953 141 S CB -0.834 62.369 63.200 0.004 0.000 0.754 141 S HN 0.672 nan 8.310 nan 0.000 0.529 142 M N 2.486 122.113 119.600 0.045 0.000 2.318 142 M HA 0.360 4.839 4.480 -0.002 0.000 0.347 142 M C 0.642 176.986 176.300 0.073 0.000 1.175 142 M CA -0.534 54.799 55.300 0.055 0.000 1.075 142 M CB 1.265 33.898 32.600 0.055 0.000 1.614 142 M HN 0.198 nan 8.290 nan 0.000 0.456 143 N N 0.370 119.109 118.700 0.066 0.000 2.564 143 N HA 0.042 4.780 4.740 -0.002 0.000 0.202 143 N C 0.251 175.796 175.510 0.060 0.000 1.052 143 N CA 0.092 53.174 53.050 0.054 0.000 0.872 143 N CB 0.484 38.990 38.487 0.032 0.000 1.303 143 N HN 0.520 nan 8.380 nan 0.000 0.440 144 S N -0.003 115.742 115.700 0.075 0.000 2.526 144 S HA 0.723 5.192 4.470 -0.002 0.000 0.293 144 S C -1.271 173.437 174.600 0.180 0.000 1.092 144 S CA -0.690 57.555 58.200 0.075 0.000 0.980 144 S CB 0.930 64.142 63.200 0.021 0.000 1.048 144 S HN 0.160 nan 8.310 nan 0.000 0.483 145 I N 3.973 124.647 120.570 0.174 0.000 2.602 145 I HA 0.166 4.335 4.170 -0.002 0.000 0.274 145 I C -0.650 175.578 176.117 0.185 0.000 1.191 145 I CA -0.299 61.214 61.300 0.356 0.000 1.068 145 I CB 1.890 40.015 38.000 0.208 0.000 1.274 145 I HN 0.553 nan 8.210 nan 0.000 0.485 146 T N 3.366 117.971 114.554 0.085 0.000 2.909 146 T HA 0.775 5.124 4.350 -0.002 0.000 0.286 146 T C 0.194 174.877 174.700 -0.028 0.000 1.002 146 T CA -0.547 61.528 62.100 -0.043 0.000 1.074 146 T CB 2.117 70.891 68.868 -0.157 0.000 0.984 146 T HN 0.537 nan 8.240 nan 0.000 0.495 147 A N 1.492 124.310 122.820 -0.003 0.000 2.350 147 A HA 0.708 5.026 4.320 -0.002 0.000 0.318 147 A C -1.085 176.524 177.584 0.040 0.000 1.132 147 A CA -1.088 50.972 52.037 0.039 0.000 0.811 147 A CB 0.928 20.023 19.000 0.158 0.000 1.313 147 A HN 0.919 nan 8.150 nan 0.000 0.454 148 W N 0.159 121.513 121.300 0.090 0.000 2.237 148 W HA 0.484 5.143 4.660 -0.002 0.000 0.335 148 W C 0.127 176.677 176.519 0.052 0.000 1.230 148 W CA -0.530 56.853 57.345 0.063 0.000 1.253 148 W CB 0.986 30.426 29.460 -0.033 0.000 1.129 148 W HN 0.321 nan 8.180 nan 0.000 0.590 149 I N 3.546 124.386 120.570 0.451 0.000 3.114 149 I HA 0.117 4.286 4.170 -0.002 0.000 0.326 149 I C -0.403 175.843 176.117 0.216 0.000 1.510 149 I CA -0.649 60.801 61.300 0.251 0.000 0.918 149 I CB -0.494 37.634 38.000 0.214 0.000 1.561 149 I HN 0.497 nan 8.210 nan 0.000 0.565 150 K N 2.124 122.665 120.400 0.236 0.000 7.329 150 K HA -0.197 4.122 4.320 -0.002 0.000 0.591 150 K C -0.466 176.319 176.600 0.308 0.000 2.583 150 K CA 0.702 57.169 56.287 0.299 0.000 2.016 150 K CB 0.048 32.621 32.500 0.122 0.000 2.225 150 K HN 0.459 nan 8.250 nan 0.000 0.215 151 Q N 2.105 122.031 119.800 0.209 0.000 2.294 151 Q HA 0.202 4.541 4.340 -0.002 0.000 0.257 151 Q C 0.283 176.285 176.000 0.004 0.000 0.955 151 Q CA -0.191 55.599 55.803 -0.021 0.000 0.936 151 Q CB 1.586 30.179 28.738 -0.242 0.000 1.188 151 Q HN 0.620 nan 8.270 nan 0.000 0.420 152 T N 0.258 114.815 114.554 0.005 0.000 2.698 152 T HA -0.037 4.311 4.350 -0.002 0.000 0.295 152 T C 1.578 176.269 174.700 -0.014 0.000 1.007 152 T CA 0.376 62.479 62.100 0.005 0.000 0.980 152 T CB 0.991 69.865 68.868 0.010 0.000 1.036 152 T HN 0.725 nan 8.240 nan 0.000 0.526 153 S N 0.705 116.399 115.700 -0.010 0.000 2.368 153 S HA -0.153 4.315 4.470 -0.002 0.000 0.226 153 S C 2.167 176.752 174.600 -0.024 0.000 1.044 153 S CA 2.595 60.785 58.200 -0.016 0.000 1.062 153 S CB -0.906 62.288 63.200 -0.011 0.000 0.931 153 S HN 0.726 nan 8.310 nan 0.000 0.440 154 S N 1.374 117.062 115.700 -0.020 0.000 2.336 154 S HA -0.080 4.389 4.470 -0.002 0.000 0.214 154 S C 1.744 176.322 174.600 -0.038 0.000 1.032 154 S CA 1.351 59.537 58.200 -0.023 0.000 1.001 154 S CB -0.883 62.309 63.200 -0.014 0.000 0.953 154 S HN 0.680 nan 8.310 nan 0.000 0.430 155 E N 1.128 121.306 120.200 -0.036 0.000 2.197 155 E HA -0.298 4.051 4.350 -0.002 0.000 0.205 155 E C 2.219 178.757 176.600 -0.104 0.000 1.029 155 E CA 1.290 57.654 56.400 -0.059 0.000 0.828 155 E CB -0.232 29.439 29.700 -0.047 0.000 0.737 155 E HN 0.320 nan 8.360 nan 0.000 0.464 156 Q N 1.153 120.895 119.800 -0.096 0.000 2.118 156 Q HA -0.267 4.072 4.340 -0.002 0.000 0.211 156 Q C 1.925 177.859 176.000 -0.109 0.000 0.998 156 Q CA 1.979 57.712 55.803 -0.116 0.000 0.872 156 Q CB -0.044 28.649 28.738 -0.073 0.000 0.925 156 Q HN 0.348 nan 8.270 nan 0.000 0.414 157 R N -0.469 119.985 120.500 -0.077 0.000 2.051 157 R HA 0.053 4.392 4.340 -0.002 0.000 0.225 157 R C 2.402 178.662 176.300 -0.067 0.000 1.155 157 R CA 1.293 57.355 56.100 -0.064 0.000 0.945 157 R CB -0.501 29.772 30.300 -0.045 0.000 0.840 157 R HN 0.086 nan 8.270 nan 0.000 0.432 158 S N 0.483 116.148 115.700 -0.059 0.000 2.609 158 S HA -0.037 4.432 4.470 -0.002 0.000 0.250 158 S C 1.198 175.759 174.600 -0.066 0.000 0.974 158 S CA 0.885 59.054 58.200 -0.052 0.000 0.962 158 S CB -0.503 62.675 63.200 -0.037 0.000 0.756 158 S HN 0.729 nan 8.310 nan 0.000 0.539 159 G N 0.799 109.541 108.800 -0.097 0.000 2.225 159 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.267 159 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.267 159 G C 0.229 175.053 174.900 -0.127 0.000 1.024 159 G CA 0.558 45.585 45.100 -0.122 0.000 0.784 159 G HN 1.040 nan 8.290 nan 0.000 0.507 160 V N -4.746 115.093 119.914 -0.124 0.000 3.139 160 V HA 1.014 5.133 4.120 -0.002 0.000 0.310 160 V C 0.160 176.183 176.094 -0.118 0.000 1.260 160 V CA -0.044 62.212 62.300 -0.074 0.000 1.064 160 V CB 1.822 33.642 31.823 -0.005 0.000 1.160 160 V HN 1.405 nan 8.190 nan 0.000 0.470 161 S N -1.119 114.604 115.700 0.038 0.000 2.611 161 S HA 0.610 5.078 4.470 -0.002 0.000 0.270 161 S C -0.564 174.200 174.600 0.272 0.000 1.131 161 S CA -0.123 58.151 58.200 0.124 0.000 0.826 161 S CB 1.654 64.934 63.200 0.134 0.000 1.095 161 S HN 1.234 nan 8.310 nan 0.000 0.461 162 S N 1.230 117.087 115.700 0.261 0.000 2.686 162 S HA 0.854 5.323 4.470 -0.002 0.000 0.270 162 S C 0.040 174.811 174.600 0.285 0.000 1.194 162 S CA -0.178 58.159 58.200 0.228 0.000 0.990 162 S CB 1.196 64.491 63.200 0.159 0.000 1.029 162 S HN 1.038 nan 8.310 nan 0.000 0.560 163 T N -1.585 113.087 114.554 0.196 0.000 2.754 163 T HA 0.651 5.000 4.350 -0.002 0.000 0.296 163 T C -1.847 172.984 174.700 0.220 0.000 1.205 163 T CA -0.644 61.554 62.100 0.164 0.000 1.009 163 T CB 1.321 70.207 68.868 0.030 0.000 1.368 163 T HN 0.611 nan 8.240 nan 0.000 0.509 164 Y N 1.042 121.348 120.300 0.010 0.000 2.234 164 Y HA 0.353 4.901 4.550 -0.002 0.000 0.317 164 Y C -0.809 175.083 175.900 -0.012 0.000 1.220 164 Y CA -0.852 57.246 58.100 -0.004 0.000 1.311 164 Y CB 0.726 39.195 38.460 0.015 0.000 1.266 164 Y HN 0.950 nan 8.280 nan 0.000 0.396 165 N N 4.766 123.268 118.700 -0.330 0.000 2.479 165 N HA 0.143 4.882 4.740 -0.002 0.000 0.257 165 N C 0.639 175.913 175.510 -0.393 0.000 1.232 165 N CA 0.525 53.426 53.050 -0.249 0.000 0.920 165 N CB 1.044 39.402 38.487 -0.215 0.000 1.105 165 N HN 0.918 nan 8.380 nan 0.000 0.444 166 L N 3.072 124.227 121.223 -0.114 0.000 2.056 166 L HA -0.069 4.270 4.340 -0.002 0.000 0.202 166 L C 2.161 179.018 176.870 -0.023 0.000 1.086 166 L CA 0.410 55.243 54.840 -0.012 0.000 0.758 166 L CB -0.442 41.690 42.059 0.121 0.000 0.912 166 L HN 0.537 nan 8.230 nan 0.000 0.446 167 I N 0.117 120.715 120.570 0.048 0.000 2.229 167 I HA -0.294 3.875 4.170 -0.002 0.000 0.250 167 I C 2.183 178.315 176.117 0.024 0.000 1.096 167 I CA 2.430 63.784 61.300 0.089 0.000 1.358 167 I CB -2.168 35.878 38.000 0.076 0.000 1.047 167 I HN 0.517 nan 8.210 nan 0.000 0.422 168 T N -3.742 110.734 114.554 -0.130 0.000 3.091 168 T HA 0.324 4.672 4.350 -0.002 0.000 0.277 168 T C 0.871 175.330 174.700 -0.403 0.000 0.996 168 T CA 0.113 62.098 62.100 -0.192 0.000 0.897 168 T CB 0.963 69.759 68.868 -0.121 0.000 1.109 168 T HN 0.435 nan 8.240 nan 0.000 0.534 169 Q N 1.488 120.854 119.800 -0.723 0.000 1.897 169 Q HA -0.352 3.987 4.340 -0.002 0.000 0.299 169 Q C 0.104 175.617 176.000 -0.811 0.000 2.223 169 Q CA 1.549 56.678 55.803 -1.123 0.000 0.824 169 Q CB -1.773 26.580 28.738 -0.643 0.000 1.731 169 Q HN 0.781 nan 8.270 nan 0.000 0.634 170 N N 2.236 120.707 118.700 -0.382 0.000 2.607 170 N HA -0.135 4.604 4.740 -0.002 0.000 0.285 170 N C -2.657 172.781 175.510 -0.120 0.000 1.151 170 N CA 0.215 53.148 53.050 -0.195 0.000 0.749 170 N CB 0.070 38.457 38.487 -0.166 0.000 0.923 170 N HN 0.180 nan 8.380 nan 0.000 0.552 171 P HA 0.185 nan 4.420 nan 0.000 0.287 171 P C -0.512 176.828 177.300 0.066 0.000 1.307 171 P CA 0.034 63.209 63.100 0.125 0.000 0.777 171 P CB 0.738 32.564 31.700 0.210 0.000 0.883 172 L N 6.067 127.328 121.223 0.062 0.000 2.346 172 L HA 0.504 4.843 4.340 -0.002 0.000 0.276 172 L C -2.074 174.836 176.870 0.066 0.000 1.006 172 L CA -2.592 52.275 54.840 0.045 0.000 0.817 172 L CB 1.982 44.052 42.059 0.019 0.000 1.272 172 L HN 0.139 nan 8.230 nan 0.000 0.421 173 P HA 0.068 nan 4.420 nan 0.000 0.306 173 P C -0.038 177.306 177.300 0.073 0.000 1.301 173 P CA -0.349 62.788 63.100 0.062 0.000 0.744 173 P CB 0.216 31.942 31.700 0.043 0.000 1.400 174 G N -0.992 107.846 108.800 0.064 0.000 2.368 174 G HA2 0.127 4.086 3.960 -0.002 0.000 0.247 174 G HA3 0.127 4.086 3.960 -0.002 0.000 0.247 174 G C -0.561 174.391 174.900 0.087 0.000 0.855 174 G CA 0.075 45.216 45.100 0.069 0.000 0.943 174 G HN 0.287 nan 8.290 nan 0.000 0.374 175 V N 3.192 123.188 119.914 0.138 0.000 2.876 175 V HA 0.253 4.372 4.120 -0.002 0.000 0.312 175 V C 0.496 176.698 176.094 0.181 0.000 1.085 175 V CA -1.186 61.215 62.300 0.169 0.000 0.945 175 V CB 2.117 34.093 31.823 0.255 0.000 1.017 175 V HN 0.965 nan 8.190 nan 0.000 0.428 176 N N 2.032 120.811 118.700 0.132 0.000 2.418 176 N HA 0.019 4.758 4.740 -0.002 0.000 0.277 176 N C 0.837 176.470 175.510 0.205 0.000 1.317 176 N CA -0.245 52.859 53.050 0.090 0.000 0.922 176 N CB 1.081 39.590 38.487 0.038 0.000 1.194 176 N HN 0.706 nan 8.380 nan 0.000 0.485 177 V N 1.209 121.180 119.914 0.095 0.000 3.488 177 V HA 0.064 4.182 4.120 -0.002 0.000 0.286 177 V C -0.098 176.035 176.094 0.065 0.000 1.206 177 V CA 0.704 63.024 62.300 0.033 0.000 1.238 177 V CB -1.093 30.578 31.823 -0.252 0.000 1.004 177 V HN 0.707 nan 8.190 nan 0.000 0.445 178 N N -1.294 117.435 118.700 0.048 0.000 2.039 178 N HA 0.098 4.836 4.740 -0.002 0.000 0.228 178 N C 0.331 175.753 175.510 -0.147 0.000 1.369 178 N CA 0.439 53.248 53.050 -0.402 0.000 0.806 178 N CB 0.859 38.849 38.487 -0.829 0.000 1.190 178 N HN 0.445 nan 8.380 nan 0.000 0.506 179 T N 3.232 117.877 114.554 0.151 0.000 2.817 179 T HA 0.153 4.502 4.350 -0.002 0.000 0.295 179 T C -2.303 172.505 174.700 0.180 0.000 0.958 179 T CA -1.200 60.970 62.100 0.117 0.000 1.157 179 T CB 0.410 69.316 68.868 0.062 0.000 0.898 179 T HN 0.009 nan 8.240 nan 0.000 0.536 180 P HA 0.112 nan 4.420 nan 0.000 0.272 180 P C 0.031 177.311 177.300 -0.035 0.000 1.254 180 P CA -0.034 63.140 63.100 0.123 0.000 0.795 180 P CB 0.307 32.069 31.700 0.104 0.000 1.022 181 N N -3.523 115.106 118.700 -0.118 0.000 2.948 181 N HA -0.114 4.625 4.740 -0.002 0.000 0.239 181 N C -0.631 174.605 175.510 -0.457 0.000 0.954 181 N CA 0.024 52.914 53.050 -0.268 0.000 0.941 181 N CB -1.162 37.208 38.487 -0.195 0.000 1.101 181 N HN 0.147 nan 8.380 nan 0.000 0.579 182 V N 1.636 121.308 119.914 -0.404 0.000 2.427 182 V HA 0.283 4.401 4.120 -0.002 0.000 0.286 182 V C 0.152 175.939 176.094 -0.511 0.000 1.034 182 V CA -0.424 61.525 62.300 -0.584 0.000 0.893 182 V CB 0.717 32.017 31.823 -0.872 0.000 0.982 182 V HN 0.069 nan 8.190 nan 0.000 0.452 183 Y N 2.237 122.379 120.300 -0.264 0.000 2.359 183 Y HA 0.438 4.987 4.550 -0.002 0.000 0.330 183 Y C 0.845 176.713 175.900 -0.053 0.000 1.143 183 Y CA -0.433 57.593 58.100 -0.125 0.000 1.318 183 Y CB 0.973 39.386 38.460 -0.078 0.000 1.234 183 Y HN 0.692 nan 8.280 nan 0.000 0.522 184 A N 4.318 127.305 122.820 0.277 0.000 2.478 184 A HA 0.498 4.816 4.320 -0.002 0.000 0.327 184 A C -0.829 176.859 177.584 0.172 0.000 1.431 184 A CA -0.518 51.679 52.037 0.267 0.000 1.014 184 A CB -0.436 18.693 19.000 0.216 0.000 1.143 184 A HN 0.528 nan 8.150 nan 0.000 0.532 185 V N 3.272 123.285 119.914 0.165 0.000 2.364 185 V HA 0.173 4.292 4.120 -0.002 0.000 0.272 185 V C 0.341 176.484 176.094 0.082 0.000 1.036 185 V CA -0.592 61.777 62.300 0.114 0.000 0.880 185 V CB 0.508 32.406 31.823 0.126 0.000 0.991 185 V HN 0.973 nan 8.190 nan 0.000 0.460 186 c N 4.456 123.094 118.600 0.064 0.000 2.403 186 c HA 0.676 5.244 4.570 -0.002 0.000 0.361 186 c C 0.477 174.595 174.090 0.047 0.000 1.274 186 c CA -0.579 55.776 56.329 0.043 0.000 2.433 186 c CB 1.202 43.736 42.510 0.040 0.000 2.323 186 c HN 0.615 nan 8.230 nan 0.000 0.614 187 V N 2.326 122.256 119.914 0.026 0.000 2.538 187 V HA 0.220 4.338 4.120 -0.002 0.000 0.265 187 V C -0.357 175.759 176.094 0.037 0.000 0.977 187 V CA -0.186 62.133 62.300 0.031 0.000 0.852 187 V CB 0.548 32.336 31.823 -0.059 0.000 1.058 187 V HN 0.869 nan 8.190 nan 0.000 0.462 188 E N 0.000 120.241 120.200 0.069 0.000 2.725 188 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 188 E CA 0.000 56.429 56.400 0.048 0.000 0.976 188 E CB 0.000 29.723 29.700 0.038 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440