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 3exu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT FGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DDTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.855 177.584 0.452 0.000 1.274 1 A CA 0.000 52.291 52.037 0.423 0.000 0.836 1 A CB 0.000 19.262 19.000 0.437 0.000 0.831 2 S N 1.727 117.636 115.700 0.349 0.000 2.528 2 S HA 0.502 4.964 4.470 -0.013 0.000 0.277 2 S C 0.805 175.555 174.600 0.251 0.000 1.297 2 S CA 0.431 58.783 58.200 0.254 0.000 1.052 2 S CB 0.421 63.726 63.200 0.175 0.000 0.917 2 S HN 1.209 nan 8.310 nan 0.000 0.492 3 T N 0.039 114.575 114.554 -0.029 0.000 2.898 3 T HA 0.279 4.621 4.350 -0.013 0.000 0.301 3 T C 0.163 174.762 174.700 -0.168 0.000 1.049 3 T CA -0.585 61.220 62.100 -0.491 0.000 1.095 3 T CB 0.622 69.192 68.868 -0.497 0.000 0.976 3 T HN 0.646 nan 8.240 nan 0.000 0.539 4 D N -0.964 119.347 120.400 -0.149 0.000 2.582 4 D HA 0.118 4.750 4.640 -0.013 0.000 0.246 4 D C -0.623 175.777 176.300 0.167 0.000 1.334 4 D CA -0.434 53.606 54.000 0.066 0.000 0.805 4 D CB -0.315 40.576 40.800 0.152 0.000 1.087 4 D HN 0.583 nan 8.370 nan 0.000 0.499 5 Y N 0.647 120.917 120.300 -0.051 0.000 2.441 5 Y HA 0.459 5.002 4.550 -0.012 0.000 0.334 5 Y C -2.124 173.814 175.900 0.063 0.000 1.061 5 Y CA -1.519 56.589 58.100 0.014 0.000 1.032 5 Y CB 1.582 40.057 38.460 0.024 0.000 1.266 5 Y HN 0.105 nan 8.280 nan 0.000 0.441 6 W N 8.875 129.749 121.300 -0.709 0.000 2.739 6 W HA 0.586 5.234 4.660 -0.021 0.000 0.331 6 W C -2.000 173.956 176.519 -0.937 0.000 1.049 6 W CA -0.759 56.190 57.345 -0.660 0.000 1.234 6 W CB 2.188 31.443 29.460 -0.341 0.000 1.404 6 W HN 0.768 nan 8.180 nan 0.000 0.477 7 Q N 5.107 123.928 119.800 -1.633 0.000 2.323 7 Q HA 0.310 4.642 4.340 -0.013 0.000 0.271 7 Q C -1.900 173.296 176.000 -1.340 0.000 1.048 7 Q CA -0.587 54.472 55.803 -1.240 0.000 0.792 7 Q CB 2.004 30.288 28.738 -0.755 0.000 1.280 7 Q HN 0.452 nan 8.270 nan 0.000 0.441 8 N N 4.320 122.542 118.700 -0.797 0.000 2.504 8 N HA 0.344 5.076 4.740 -0.013 0.000 0.280 8 N C -2.265 173.154 175.510 -0.152 0.000 1.052 8 N CA -0.297 52.495 53.050 -0.431 0.000 0.887 8 N CB 0.814 39.118 38.487 -0.305 0.000 1.323 8 N HN 0.534 nan 8.380 nan 0.000 0.509 9 W N 2.274 123.388 121.300 -0.310 0.000 2.376 9 W HA 0.473 5.129 4.660 -0.006 0.000 0.312 9 W C -0.194 176.078 176.519 -0.411 0.000 1.060 9 W CA -0.469 56.647 57.345 -0.382 0.000 1.221 9 W CB 1.522 30.829 29.460 -0.255 0.000 1.281 9 W HN 0.208 nan 8.180 nan 0.000 0.456 10 T N 4.546 118.878 114.554 -0.371 0.000 2.809 10 T HA 0.566 4.908 4.350 -0.013 0.000 0.284 10 T C -1.076 173.399 174.700 -0.374 0.000 0.992 10 T CA -0.506 61.464 62.100 -0.216 0.000 0.957 10 T CB 0.395 69.208 68.868 -0.092 0.000 0.942 10 T HN -0.031 nan 8.240 nan 0.000 0.439 11 F N 1.753 121.780 119.950 0.127 0.000 2.469 11 F HA 0.691 5.214 4.527 -0.006 0.000 0.332 11 F C 1.208 177.040 175.800 0.054 0.000 1.103 11 F CA -0.308 57.747 58.000 0.091 0.000 0.979 11 F CB 1.508 40.574 39.000 0.109 0.000 1.137 11 F HN 0.932 nan 8.300 nan 0.000 0.463 12 G N 1.226 110.144 108.800 0.197 0.000 2.642 12 G HA2 0.119 4.071 3.960 -0.013 0.000 0.231 12 G HA3 0.119 4.071 3.960 -0.013 0.000 0.231 12 G C 0.276 175.220 174.900 0.074 0.000 1.338 12 G CA -0.511 44.656 45.100 0.111 0.000 0.883 12 G HN 1.158 nan 8.290 nan 0.000 0.570 13 G N -1.455 107.379 108.800 0.056 0.000 2.829 13 G HA2 0.812 4.765 3.960 -0.013 0.000 0.173 13 G HA3 0.812 4.765 3.960 -0.013 0.000 0.173 13 G C 1.387 176.321 174.900 0.056 0.000 1.476 13 G CA 1.338 46.465 45.100 0.045 0.000 1.072 13 G HN 2.746 nan 8.290 nan 0.000 0.577 14 G N -1.450 107.380 108.800 0.051 0.000 2.750 14 G HA2 -0.114 3.838 3.960 -0.013 0.000 0.228 14 G HA3 -0.114 3.838 3.960 -0.013 0.000 0.228 14 G C -0.403 174.531 174.900 0.056 0.000 1.367 14 G CA -0.020 45.120 45.100 0.065 0.000 0.871 14 G HN 0.887 nan 8.290 nan 0.000 0.560 15 I N -0.151 120.460 120.570 0.069 0.000 2.378 15 I HA 0.503 4.666 4.170 -0.013 0.000 0.291 15 I C -0.002 176.152 176.117 0.061 0.000 0.992 15 I CA -0.879 60.450 61.300 0.049 0.000 1.154 15 I CB 1.944 39.967 38.000 0.038 0.000 1.315 15 I HN 0.350 nan 8.210 nan 0.000 0.448 16 V N 5.216 125.127 119.914 -0.005 0.000 2.385 16 V HA 0.233 4.345 4.120 -0.013 0.000 0.277 16 V C -0.256 175.793 176.094 -0.075 0.000 1.012 16 V CA -0.633 61.601 62.300 -0.111 0.000 0.832 16 V CB 1.283 32.935 31.823 -0.285 0.000 1.028 16 V HN 0.673 nan 8.190 nan 0.000 0.436 17 N N 4.091 122.784 118.700 -0.012 0.000 2.719 17 N HA 0.479 5.211 4.740 -0.013 0.000 0.243 17 N C -0.100 175.443 175.510 0.056 0.000 1.104 17 N CA -0.012 53.051 53.050 0.021 0.000 0.981 17 N CB 1.216 39.723 38.487 0.034 0.000 1.290 17 N HN 0.754 nan 8.380 nan 0.000 0.513 18 A N 2.422 125.285 122.820 0.071 0.000 2.301 18 A HA 0.651 4.963 4.320 -0.013 0.000 0.312 18 A C -0.610 177.076 177.584 0.169 0.000 1.182 18 A CA -0.569 51.583 52.037 0.193 0.000 0.826 18 A CB 1.007 20.168 19.000 0.267 0.000 1.134 18 A HN 0.348 nan 8.150 nan 0.000 0.501 19 V N 3.206 123.193 119.914 0.122 0.000 2.483 19 V HA 0.230 4.343 4.120 -0.013 0.000 0.297 19 V C -0.288 175.546 176.094 -0.434 0.000 1.027 19 V CA -0.856 61.391 62.300 -0.089 0.000 0.855 19 V CB 1.651 33.456 31.823 -0.030 0.000 0.995 19 V HN 0.915 nan 8.190 nan 0.000 0.424 20 N N 4.127 122.355 118.700 -0.788 0.000 2.415 20 N HA 0.340 5.072 4.740 -0.013 0.000 0.250 20 N C 0.317 175.514 175.510 -0.520 0.000 1.127 20 N CA 0.264 52.593 53.050 -1.201 0.000 0.945 20 N CB 1.263 38.838 38.487 -1.521 0.000 1.196 20 N HN 0.805 nan 8.380 nan 0.000 0.499 21 G N 1.347 109.949 108.800 -0.330 0.000 2.543 21 G HA2 0.310 4.262 3.960 -0.013 0.000 0.290 21 G HA3 0.310 4.262 3.960 -0.013 0.000 0.290 21 G C -0.455 174.372 174.900 -0.122 0.000 1.310 21 G CA -0.554 44.450 45.100 -0.159 0.000 1.025 21 G HN 0.624 nan 8.290 nan 0.000 0.502 22 S N -0.917 114.740 115.700 -0.071 0.000 2.580 22 S HA 0.544 5.007 4.470 -0.013 0.000 0.274 22 S C 1.230 175.817 174.600 -0.022 0.000 1.329 22 S CA 0.326 58.496 58.200 -0.049 0.000 1.036 22 S CB 0.809 63.986 63.200 -0.038 0.000 0.919 22 S HN 2.336 nan 8.310 nan 0.000 0.515 23 G N 2.349 111.142 108.800 -0.011 0.000 2.622 23 G HA2 -0.221 3.732 3.960 -0.013 0.000 0.307 23 G HA3 -0.221 3.732 3.960 -0.013 0.000 0.307 23 G C 0.719 175.643 174.900 0.040 0.000 1.226 23 G CA 0.230 45.340 45.100 0.017 0.000 0.997 23 G HN 1.834 nan 8.290 nan 0.000 0.551 24 G N 0.766 109.619 108.800 0.089 0.000 3.284 24 G HA2 0.324 4.276 3.960 -0.013 0.000 0.236 24 G HA3 0.324 4.276 3.960 -0.013 0.000 0.236 24 G C 0.515 175.532 174.900 0.194 0.000 1.158 24 G CA 0.825 46.016 45.100 0.152 0.000 0.774 24 G HN 0.763 nan 8.290 nan 0.000 0.545 25 N N 0.343 119.113 118.700 0.117 0.000 2.529 25 N HA 0.373 5.105 4.740 -0.013 0.000 0.278 25 N C -1.021 174.562 175.510 0.121 0.000 1.146 25 N CA -0.254 52.850 53.050 0.091 0.000 0.980 25 N CB 1.022 39.527 38.487 0.029 0.000 1.124 25 N HN 0.253 nan 8.380 nan 0.000 0.458 26 Y N -0.404 119.925 120.300 0.047 0.000 2.625 26 Y HA 0.571 5.113 4.550 -0.013 0.000 0.338 26 Y C -1.175 174.787 175.900 0.102 0.000 1.123 26 Y CA -1.087 57.012 58.100 -0.002 0.000 1.046 26 Y CB 0.729 39.234 38.460 0.076 0.000 1.299 26 Y HN 0.434 nan 8.280 nan 0.000 0.464 27 S N 0.627 116.485 115.700 0.263 0.000 2.627 27 S HA 0.917 5.379 4.470 -0.013 0.000 0.283 27 S C -1.860 172.979 174.600 0.397 0.000 1.127 27 S CA -0.691 57.654 58.200 0.241 0.000 0.863 27 S CB 1.746 65.020 63.200 0.123 0.000 1.121 27 S HN 1.109 nan 8.310 nan 0.000 0.479 28 V N 1.433 121.581 119.914 0.390 0.000 2.668 28 V HA 0.557 4.669 4.120 -0.013 0.000 0.304 28 V C -1.438 174.887 176.094 0.385 0.000 1.071 28 V CA -0.838 61.684 62.300 0.369 0.000 0.894 28 V CB 1.632 33.699 31.823 0.407 0.000 1.008 28 V HN 0.932 nan 8.190 nan 0.000 0.425 29 N N 3.681 122.532 118.700 0.252 0.000 2.372 29 N HA 0.780 5.512 4.740 -0.013 0.000 0.285 29 N C -1.125 174.517 175.510 0.220 0.000 1.008 29 N CA -0.548 52.609 53.050 0.180 0.000 0.880 29 N CB 1.736 40.257 38.487 0.058 0.000 1.239 29 N HN 0.858 nan 8.380 nan 0.000 0.484 30 W N 0.845 122.123 121.300 -0.037 0.000 3.033 30 W HA 0.820 5.469 4.660 -0.018 0.000 0.336 30 W C -1.073 175.452 176.519 0.011 0.000 1.173 30 W CA -0.947 56.366 57.345 -0.053 0.000 1.185 30 W CB 1.341 30.738 29.460 -0.105 0.000 1.425 30 W HN 0.331 nan 8.180 nan 0.000 0.536 31 S N 2.428 118.227 115.700 0.165 0.000 2.572 31 S HA 0.317 4.779 4.470 -0.013 0.000 0.274 31 S C -0.590 174.104 174.600 0.157 0.000 1.150 31 S CA -0.586 57.659 58.200 0.075 0.000 0.944 31 S CB 0.323 63.517 63.200 -0.009 0.000 1.071 31 S HN 0.760 nan 8.310 nan 0.000 0.479 32 N N 1.309 120.110 118.700 0.167 0.000 2.735 32 N HA -0.136 4.596 4.740 -0.013 0.000 0.248 32 N C -0.069 175.535 175.510 0.157 0.000 1.083 32 N CA 1.456 54.586 53.050 0.135 0.000 0.703 32 N CB -1.923 36.607 38.487 0.073 0.000 1.005 32 N HN 0.681 nan 8.380 nan 0.000 0.550 33 T N -1.447 113.267 114.554 0.266 0.000 2.906 33 T HA 0.363 4.705 4.350 -0.013 0.000 0.320 33 T C 1.635 176.394 174.700 0.098 0.000 1.088 33 T CA 0.426 62.668 62.100 0.236 0.000 1.120 33 T CB 0.718 69.828 68.868 0.404 0.000 1.000 33 T HN 0.364 nan 8.240 nan 0.000 0.550 34 G N 3.226 112.066 108.800 0.066 0.000 2.699 34 G HA2 0.076 4.028 3.960 -0.013 0.000 0.214 34 G HA3 0.076 4.028 3.960 -0.013 0.000 0.214 34 G C 0.401 175.221 174.900 -0.133 0.000 1.350 34 G CA 0.230 45.300 45.100 -0.049 0.000 0.873 34 G HN 0.850 nan 8.290 nan 0.000 0.570 35 N N -1.239 117.501 118.700 0.066 0.000 2.264 35 N HA 0.508 5.240 4.740 -0.013 0.000 0.288 35 N C -1.823 173.913 175.510 0.376 0.000 1.094 35 N CA -0.741 52.375 53.050 0.109 0.000 0.817 35 N CB 2.101 40.638 38.487 0.084 0.000 1.604 35 N HN 0.265 nan 8.380 nan 0.000 0.473 36 F N 0.346 120.365 119.950 0.116 0.000 2.631 36 F HA 0.725 5.247 4.527 -0.009 0.000 0.308 36 F C -1.924 173.876 175.800 0.000 0.000 1.097 36 F CA -0.766 57.281 58.000 0.079 0.000 0.952 36 F CB 1.194 40.152 39.000 -0.071 0.000 1.307 36 F HN 0.006 nan 8.300 nan 0.000 0.450 37 V N 3.549 123.555 119.914 0.153 0.000 2.482 37 V HA 0.599 4.711 4.120 -0.013 0.000 0.295 37 V C -0.993 175.093 176.094 -0.013 0.000 1.026 37 V CA -0.679 61.571 62.300 -0.082 0.000 0.856 37 V CB 1.451 33.097 31.823 -0.295 0.000 1.001 37 V HN 0.819 nan 8.190 nan 0.000 0.424 38 V N 3.609 123.515 119.914 -0.013 0.000 2.604 38 V HA 1.011 5.123 4.120 -0.013 0.000 0.305 38 V C 0.412 176.231 176.094 -0.458 0.000 1.043 38 V CA 0.022 62.156 62.300 -0.276 0.000 0.888 38 V CB 1.942 33.737 31.823 -0.046 0.000 0.995 38 V HN 1.034 nan 8.190 nan 0.000 0.429 39 G N 3.330 111.643 108.800 -0.811 0.000 2.667 39 G HA2 0.574 4.526 3.960 -0.013 0.000 0.294 39 G HA3 0.574 4.526 3.960 -0.013 0.000 0.294 39 G C -1.903 172.705 174.900 -0.488 0.000 1.467 39 G CA -0.737 43.985 45.100 -0.630 0.000 0.852 39 G HN 0.603 nan 8.290 nan 0.000 0.521 40 K N -0.064 120.221 120.400 -0.190 0.000 2.221 40 K HA 0.796 5.108 4.320 -0.013 0.000 0.258 40 K C 0.444 177.013 176.600 -0.050 0.000 0.944 40 K CA 0.211 56.516 56.287 0.031 0.000 0.823 40 K CB 1.896 34.543 32.500 0.244 0.000 1.113 40 K HN 1.037 nan 8.250 nan 0.000 0.431 41 G N 2.540 111.241 108.800 -0.164 0.000 2.725 41 G HA2 0.202 4.154 3.960 -0.013 0.000 0.098 41 G HA3 0.202 4.154 3.960 -0.013 0.000 0.098 41 G C -1.752 172.852 174.900 -0.493 0.000 1.188 41 G CA -0.652 44.186 45.100 -0.436 0.000 1.237 41 G HN 0.493 nan 8.290 nan 0.000 0.596 42 W N 1.312 122.784 121.300 0.287 0.000 2.915 42 W HA 0.407 5.061 4.660 -0.011 0.000 0.337 42 W C 1.226 177.818 176.519 0.122 0.000 1.102 42 W CA 0.147 57.618 57.345 0.209 0.000 1.224 42 W CB 1.792 31.337 29.460 0.140 0.000 1.416 42 W HN 0.759 nan 8.180 nan 0.000 0.503 43 T N -1.832 112.858 114.554 0.227 0.000 2.867 43 T HA -0.067 4.275 4.350 -0.013 0.000 0.268 43 T C 0.702 175.444 174.700 0.070 0.000 1.057 43 T CA 1.217 63.295 62.100 -0.036 0.000 1.136 43 T CB -0.149 68.722 68.868 0.005 0.000 0.874 43 T HN 0.216 nan 8.240 nan 0.000 0.466 44 T N 1.982 116.638 114.554 0.169 0.000 2.809 44 T HA 0.624 4.966 4.350 -0.013 0.000 0.296 44 T C 0.454 175.252 174.700 0.165 0.000 1.015 44 T CA -0.712 61.481 62.100 0.155 0.000 0.954 44 T CB 1.337 70.271 68.868 0.110 0.000 0.950 44 T HN 0.452 nan 8.240 nan 0.000 0.450 45 G N 1.501 110.442 108.800 0.235 0.000 2.572 45 G HA2 0.512 4.464 3.960 -0.013 0.000 0.261 45 G HA3 0.512 4.464 3.960 -0.013 0.000 0.261 45 G C -0.480 174.308 174.900 -0.187 0.000 1.197 45 G CA -0.423 44.807 45.100 0.217 0.000 0.870 45 G HN 0.701 nan 8.290 nan 0.000 0.548 46 S N 0.144 115.546 115.700 -0.496 0.000 2.536 46 S HA 0.599 5.061 4.470 -0.013 0.000 0.271 46 S C -2.053 171.977 174.600 -0.949 0.000 1.134 46 S CA -1.211 56.415 58.200 -0.957 0.000 0.897 46 S CB 2.550 65.471 63.200 -0.466 0.000 1.094 46 S HN 0.309 nan 8.310 nan 0.000 0.473 47 P HA 0.127 nan 4.420 nan 0.000 0.237 47 P C 0.298 177.135 177.300 -0.771 0.000 1.178 47 P CA 0.559 63.091 63.100 -0.947 0.000 0.766 47 P CB -0.210 30.865 31.700 -1.042 0.000 0.876 48 F N -0.769 119.027 119.950 -0.257 0.000 2.682 48 F HA 0.327 4.847 4.527 -0.013 0.000 0.308 48 F C 1.414 177.126 175.800 -0.147 0.000 1.093 48 F CA -1.073 56.810 58.000 -0.194 0.000 1.244 48 F CB -0.462 38.419 39.000 -0.198 0.000 1.052 48 F HN -0.246 nan 8.300 nan 0.000 0.573 49 R N 0.934 121.423 120.500 -0.019 0.000 2.590 49 R HA 0.230 4.562 4.340 -0.013 0.000 0.274 49 R C -0.489 175.779 176.300 -0.053 0.000 1.061 49 R CA 0.344 56.373 56.100 -0.117 0.000 1.081 49 R CB 0.443 30.574 30.300 -0.282 0.000 0.984 49 R HN -0.035 nan 8.270 nan 0.000 0.448 50 T N 6.120 120.614 114.554 -0.101 0.000 2.753 50 T HA 0.345 4.688 4.350 -0.013 0.000 0.297 50 T C -0.319 174.324 174.700 -0.094 0.000 0.981 50 T CA -0.439 61.628 62.100 -0.055 0.000 0.956 50 T CB 0.426 69.274 68.868 -0.033 0.000 0.936 50 T HN 0.374 nan 8.240 nan 0.000 0.463 51 I N 4.498 125.047 120.570 -0.034 0.000 2.315 51 I HA 0.293 4.455 4.170 -0.013 0.000 0.291 51 I C 0.399 176.497 176.117 -0.033 0.000 1.006 51 I CA -0.414 60.905 61.300 0.032 0.000 1.265 51 I CB 0.757 38.837 38.000 0.135 0.000 1.387 51 I HN 0.434 nan 8.210 nan 0.000 0.475 52 N N 6.462 125.012 118.700 -0.249 0.000 2.399 52 N HA 0.516 5.248 4.740 -0.013 0.000 0.295 52 N C -1.118 173.889 175.510 -0.838 0.000 1.048 52 N CA -0.450 52.167 53.050 -0.722 0.000 0.886 52 N CB 2.170 39.857 38.487 -1.333 0.000 1.185 52 N HN 0.579 nan 8.380 nan 0.000 0.487 53 Y N -0.676 119.187 120.300 -0.729 0.000 2.625 53 Y HA 0.550 5.092 4.550 -0.012 0.000 0.338 53 Y C -1.513 174.353 175.900 -0.057 0.000 1.123 53 Y CA -1.196 56.689 58.100 -0.359 0.000 1.046 53 Y CB 1.508 39.931 38.460 -0.062 0.000 1.299 53 Y HN 0.279 nan 8.280 nan 0.000 0.464 54 N N 1.456 120.346 118.700 0.317 0.000 2.533 54 N HA 0.498 5.230 4.740 -0.013 0.000 0.289 54 N C -1.782 173.921 175.510 0.322 0.000 1.103 54 N CA -0.201 52.996 53.050 0.246 0.000 0.877 54 N CB 2.037 40.731 38.487 0.344 0.000 1.419 54 N HN 1.092 nan 8.380 nan 0.000 0.517 55 A N 2.422 125.437 122.820 0.324 0.000 2.666 55 A HA 0.469 4.782 4.320 -0.013 0.000 0.312 55 A C 1.387 179.097 177.584 0.211 0.000 1.471 55 A CA -0.036 52.168 52.037 0.279 0.000 1.134 55 A CB -0.476 18.710 19.000 0.310 0.000 1.129 55 A HN 0.753 nan 8.150 nan 0.000 0.539 56 G N 1.273 110.171 108.800 0.165 0.000 2.450 56 G HA2 0.103 4.055 3.960 -0.013 0.000 0.220 56 G HA3 0.103 4.055 3.960 -0.013 0.000 0.220 56 G C 0.476 175.459 174.900 0.139 0.000 1.130 56 G CA 1.327 46.504 45.100 0.129 0.000 0.760 56 G HN 0.699 nan 8.290 nan 0.000 0.557 57 V N -0.299 119.720 119.914 0.175 0.000 2.525 57 V HA 0.437 4.549 4.120 -0.013 0.000 0.299 57 V C -1.350 174.953 176.094 0.348 0.000 1.034 57 V CA -1.026 61.391 62.300 0.195 0.000 0.863 57 V CB 2.111 34.014 31.823 0.134 0.000 0.999 57 V HN 0.352 nan 8.190 nan 0.000 0.423 58 W N 6.034 127.396 121.300 0.102 0.000 2.466 58 W HA 0.710 5.361 4.660 -0.014 0.000 0.303 58 W C -0.608 175.973 176.519 0.103 0.000 0.999 58 W CA -0.753 56.672 57.345 0.133 0.000 1.437 58 W CB 1.720 31.261 29.460 0.135 0.000 1.274 58 W HN 0.639 nan 8.180 nan 0.000 0.417 59 A N 8.017 130.597 122.820 -0.400 0.000 3.355 59 A HA 0.352 4.664 4.320 -0.013 0.000 0.290 59 A C -2.685 174.566 177.584 -0.554 0.000 0.973 59 A CA -1.096 50.691 52.037 -0.417 0.000 0.933 59 A CB 0.260 19.137 19.000 -0.204 0.000 1.138 59 A HN 0.284 nan 8.150 nan 0.000 0.490 60 P HA 0.195 nan 4.420 nan 0.000 0.275 60 P C -0.930 176.206 177.300 -0.273 0.000 1.227 60 P CA -0.117 62.712 63.100 -0.451 0.000 0.781 60 P CB 0.907 32.410 31.700 -0.327 0.000 0.906 61 N N 1.753 120.314 118.700 -0.230 0.000 2.898 61 N HA 0.467 5.199 4.740 -0.013 0.000 0.245 61 N C 0.734 176.239 175.510 -0.009 0.000 1.185 61 N CA 0.122 53.095 53.050 -0.128 0.000 0.879 61 N CB 0.770 39.150 38.487 -0.179 0.000 1.157 61 N HN 0.784 nan 8.380 nan 0.000 0.503 62 G N 1.207 110.047 108.800 0.067 0.000 2.337 62 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.197 62 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.197 62 G C -0.861 174.176 174.900 0.229 0.000 1.238 62 G CA -0.959 44.228 45.100 0.145 0.000 1.119 62 G HN 0.444 nan 8.290 nan 0.000 0.514 63 N N 1.744 120.594 118.700 0.250 0.000 2.420 63 N HA 0.541 5.273 4.740 -0.013 0.000 0.262 63 N C 0.172 175.814 175.510 0.221 0.000 1.144 63 N CA 1.101 54.303 53.050 0.253 0.000 0.952 63 N CB 0.477 39.076 38.487 0.186 0.000 1.081 63 N HN 1.553 nan 8.380 nan 0.000 0.480 64 G N 2.458 111.416 108.800 0.264 0.000 2.759 64 G HA2 0.467 4.419 3.960 -0.013 0.000 0.297 64 G HA3 0.467 4.419 3.960 -0.013 0.000 0.297 64 G C -1.988 173.266 174.900 0.590 0.000 1.434 64 G CA -0.465 44.799 45.100 0.273 0.000 0.980 64 G HN 0.319 nan 8.290 nan 0.000 0.531 65 Y N 0.542 121.145 120.300 0.505 0.000 2.377 65 Y HA 0.648 5.191 4.550 -0.011 0.000 0.339 65 Y C -0.138 175.892 175.900 0.217 0.000 1.011 65 Y CA -1.919 56.442 58.100 0.436 0.000 1.093 65 Y CB 2.209 40.848 38.460 0.298 0.000 1.201 65 Y HN 0.462 nan 8.280 nan 0.000 0.455 66 L N 3.104 124.308 121.223 -0.032 0.000 2.277 66 L HA 0.692 5.025 4.340 -0.013 0.000 0.284 66 L C -0.349 176.461 176.870 -0.100 0.000 1.028 66 L CA 0.191 54.780 54.840 -0.418 0.000 0.835 66 L CB 0.738 42.085 42.059 -1.187 0.000 1.215 66 L HN 0.725 nan 8.230 nan 0.000 0.425 67 T N 4.709 119.266 114.554 0.005 0.000 3.041 67 T HA 0.384 4.726 4.350 -0.013 0.000 0.321 67 T C -1.119 173.616 174.700 0.059 0.000 1.184 67 T CA -0.576 61.593 62.100 0.114 0.000 1.050 67 T CB 0.850 69.915 68.868 0.328 0.000 1.159 67 T HN 0.538 nan 8.240 nan 0.000 0.469 68 L N 5.150 126.394 121.223 0.035 0.000 2.485 68 L HA 0.555 4.887 4.340 -0.013 0.000 0.275 68 L C -1.165 175.705 176.870 0.001 0.000 1.207 68 L CA 0.392 55.236 54.840 0.007 0.000 0.855 68 L CB 0.100 42.123 42.059 -0.061 0.000 1.114 68 L HN 0.742 nan 8.230 nan 0.000 0.485 69 Y N 4.030 124.173 120.300 -0.261 0.000 2.441 69 Y HA 0.704 5.247 4.550 -0.012 0.000 0.334 69 Y C -0.310 175.194 175.900 -0.659 0.000 1.061 69 Y CA -0.094 57.654 58.100 -0.586 0.000 1.032 69 Y CB 1.691 39.867 38.460 -0.473 0.000 1.266 69 Y HN 0.781 nan 8.280 nan 0.000 0.441 70 G N 2.417 109.966 108.800 -2.085 0.000 2.550 70 G HA2 0.466 4.418 3.960 -0.013 0.000 0.293 70 G HA3 0.466 4.418 3.960 -0.013 0.000 0.293 70 G C -2.579 171.092 174.900 -2.049 0.000 1.402 70 G CA -0.878 43.133 45.100 -1.814 0.000 0.784 70 G HN 0.541 nan 8.290 nan 0.000 0.482 71 W N -0.095 120.484 121.300 -1.202 0.000 2.936 71 W HA 0.664 5.316 4.660 -0.013 0.000 0.338 71 W C 0.255 176.448 176.519 -0.544 0.000 1.121 71 W CA -0.387 56.456 57.345 -0.836 0.000 1.209 71 W CB 2.526 31.488 29.460 -0.830 0.000 1.420 71 W HN 0.744 nan 8.180 nan 0.000 0.516 72 T N -0.644 113.745 114.554 -0.275 0.000 2.930 72 T HA 0.788 5.130 4.350 -0.013 0.000 0.290 72 T C -0.470 174.088 174.700 -0.235 0.000 1.052 72 T CA -1.079 60.774 62.100 -0.412 0.000 1.017 72 T CB 2.074 70.504 68.868 -0.731 0.000 1.137 72 T HN 0.448 nan 8.240 nan 0.000 0.511 73 R N 0.216 120.584 120.500 -0.220 0.000 2.873 73 R HA 0.654 4.986 4.340 -0.013 0.000 0.264 73 R C -0.475 175.745 176.300 -0.133 0.000 1.026 73 R CA -0.913 55.094 56.100 -0.154 0.000 1.002 73 R CB 1.749 31.974 30.300 -0.125 0.000 1.174 73 R HN 0.938 nan 8.270 nan 0.000 0.488 74 S N 0.812 116.456 115.700 -0.092 0.000 3.625 74 S HA -0.082 4.380 4.470 -0.013 0.000 0.426 74 S C -2.212 172.351 174.600 -0.061 0.000 0.884 74 S CA 0.052 58.217 58.200 -0.060 0.000 1.322 74 S CB -1.371 61.807 63.200 -0.037 0.000 0.905 74 S HN 0.521 nan 8.310 nan 0.000 0.586 75 P HA 0.441 nan 4.420 nan 0.000 0.279 75 P C 0.061 177.296 177.300 -0.108 0.000 1.252 75 P CA -0.916 62.146 63.100 -0.062 0.000 0.811 75 P CB 0.664 32.344 31.700 -0.032 0.000 1.035 76 L N 2.554 123.720 121.223 -0.094 0.000 2.500 76 L HA 0.202 4.535 4.340 -0.013 0.000 0.272 76 L C -0.467 176.333 176.870 -0.117 0.000 1.149 76 L CA 0.711 55.476 54.840 -0.126 0.000 0.897 76 L CB -1.057 40.891 42.059 -0.185 0.000 1.178 76 L HN 0.191 nan 8.230 nan 0.000 0.473 77 I N 4.688 125.142 120.570 -0.194 0.000 2.569 77 I HA 0.355 4.517 4.170 -0.013 0.000 0.290 77 I C -0.599 175.190 176.117 -0.547 0.000 1.088 77 I CA -0.592 60.496 61.300 -0.354 0.000 1.047 77 I CB 2.074 39.721 38.000 -0.588 0.000 1.237 77 I HN 0.540 nan 8.210 nan 0.000 0.421 78 E N 5.916 125.660 120.200 -0.760 0.000 2.156 78 E HA 0.448 4.791 4.350 -0.013 0.000 0.279 78 E C -1.784 174.256 176.600 -0.934 0.000 0.965 78 E CA -0.582 54.990 56.400 -1.380 0.000 0.789 78 E CB 1.274 30.106 29.700 -1.447 0.000 1.098 78 E HN 0.478 nan 8.360 nan 0.000 0.397 79 Y N 2.109 121.805 120.300 -1.007 0.000 2.536 79 Y HA 0.633 5.176 4.550 -0.011 0.000 0.347 79 Y C -1.831 173.666 175.900 -0.672 0.000 1.000 79 Y CA -1.210 56.509 58.100 -0.636 0.000 1.051 79 Y CB 0.935 39.279 38.460 -0.194 0.000 1.259 79 Y HN 0.326 nan 8.280 nan 0.000 0.468 80 Y N 0.852 121.043 120.300 -0.182 0.000 2.492 80 Y HA 0.647 5.188 4.550 -0.014 0.000 0.346 80 Y C -1.132 174.900 175.900 0.222 0.000 0.997 80 Y CA -1.464 56.568 58.100 -0.113 0.000 1.025 80 Y CB 2.642 40.795 38.460 -0.512 0.000 1.263 80 Y HN 0.580 nan 8.280 nan 0.000 0.454 81 V N 4.055 124.154 119.914 0.308 0.000 2.325 81 V HA 0.315 4.428 4.120 -0.013 0.000 0.280 81 V C -0.735 175.516 176.094 0.261 0.000 1.016 81 V CA -0.860 61.554 62.300 0.189 0.000 0.818 81 V CB 1.069 32.784 31.823 -0.181 0.000 1.019 81 V HN 0.548 nan 8.190 nan 0.000 0.434 82 V N 4.030 124.176 119.914 0.386 0.000 2.385 82 V HA 0.273 4.385 4.120 -0.013 0.000 0.269 82 V C 0.724 177.086 176.094 0.446 0.000 1.043 82 V CA -0.003 62.517 62.300 0.367 0.000 0.906 82 V CB 1.261 33.257 31.823 0.289 0.000 0.995 82 V HN 0.775 nan 8.190 nan 0.000 0.467 83 D N 1.837 122.430 120.400 0.321 0.000 2.277 83 D HA 0.132 4.764 4.640 -0.013 0.000 0.209 83 D C 0.924 177.310 176.300 0.143 0.000 0.970 83 D CA 0.865 55.033 54.000 0.280 0.000 0.874 83 D CB 0.851 41.797 40.800 0.244 0.000 0.982 83 D HN 0.558 nan 8.370 nan 0.000 0.504 84 S N -1.712 114.031 115.700 0.071 0.000 2.671 84 S HA 0.662 5.124 4.470 -0.013 0.000 0.277 84 S C -1.933 172.890 174.600 0.372 0.000 1.165 84 S CA -0.881 57.264 58.200 -0.092 0.000 0.822 84 S CB 0.797 63.772 63.200 -0.375 0.000 1.150 84 S HN 0.191 nan 8.310 nan 0.000 0.479 85 W N -0.339 121.273 121.300 0.520 0.000 2.874 85 W HA 0.797 5.448 4.660 -0.014 0.000 0.403 85 W C 0.085 176.987 176.519 0.638 0.000 1.144 85 W CA -0.352 57.397 57.345 0.673 0.000 1.175 85 W CB -0.042 29.671 29.460 0.421 0.000 1.483 85 W HN 0.815 nan 8.180 nan 0.000 0.591 86 G N -0.090 109.157 108.800 0.746 0.000 3.223 86 G HA2 0.314 4.266 3.960 -0.013 0.000 0.198 86 G HA3 0.314 4.266 3.960 -0.013 0.000 0.198 86 G C 0.846 176.016 174.900 0.451 0.000 1.980 86 G CA 0.623 45.967 45.100 0.406 0.000 0.828 86 G HN 0.871 nan 8.290 nan 0.000 0.680 87 T N -3.001 111.778 114.554 0.374 0.000 3.043 87 T HA 0.130 4.472 4.350 -0.013 0.000 0.263 87 T C 0.379 175.310 174.700 0.385 0.000 1.094 87 T CA 0.549 62.841 62.100 0.320 0.000 1.127 87 T CB -0.120 68.879 68.868 0.218 0.000 0.905 87 T HN 0.196 nan 8.240 nan 0.000 0.490 88 Y N 2.207 122.674 120.300 0.278 0.000 2.328 88 Y HA 0.557 5.099 4.550 -0.013 0.000 0.333 88 Y C -0.044 175.838 175.900 -0.029 0.000 0.958 88 Y CA -2.208 55.963 58.100 0.118 0.000 1.167 88 Y CB 1.074 39.578 38.460 0.073 0.000 1.151 88 Y HN -0.024 nan 8.280 nan 0.000 0.470 89 R N 8.470 128.406 120.500 -0.940 0.000 2.248 89 R HA 0.342 4.674 4.340 -0.013 0.000 0.328 89 R C -2.590 172.733 176.300 -1.628 0.000 1.067 89 R CA -1.825 53.340 56.100 -1.558 0.000 0.924 89 R CB 0.510 29.955 30.300 -1.425 0.000 1.013 89 R HN 0.461 nan 8.270 nan 0.000 0.454 90 P HA 0.048 nan 4.420 nan 0.000 0.271 90 P C -0.856 175.711 177.300 -1.223 0.000 1.216 90 P CA 0.028 62.344 63.100 -1.306 0.000 0.771 90 P CB 1.394 32.286 31.700 -1.346 0.000 0.864 91 T N -0.457 113.388 114.554 -1.181 0.000 2.812 91 T HA 0.843 5.185 4.350 -0.013 0.000 0.294 91 T C -0.099 173.884 174.700 -1.196 0.000 1.159 91 T CA -0.452 60.753 62.100 -1.492 0.000 1.008 91 T CB 1.925 70.139 68.868 -1.090 0.000 1.289 91 T HN 0.545 nan 8.240 nan 0.000 0.514 92 G N -0.154 107.981 108.800 -1.108 0.000 2.635 92 G HA2 0.511 4.463 3.960 -0.013 0.000 0.194 92 G HA3 0.511 4.463 3.960 -0.013 0.000 0.194 92 G C -0.994 173.840 174.900 -0.110 0.000 1.198 92 G CA -0.520 44.300 45.100 -0.467 0.000 0.972 92 G HN 0.873 nan 8.290 nan 0.000 0.520 93 T N 1.370 115.935 114.554 0.017 0.000 2.769 93 T HA 0.291 4.633 4.350 -0.013 0.000 0.293 93 T C -0.466 174.364 174.700 0.217 0.000 0.931 93 T CA 0.237 62.392 62.100 0.092 0.000 1.139 93 T CB 0.230 69.111 68.868 0.021 0.000 0.881 93 T HN 0.381 nan 8.240 nan 0.000 0.532 94 Y N 3.998 124.376 120.300 0.130 0.000 2.526 94 Y HA 0.155 4.697 4.550 -0.013 0.000 0.330 94 Y C 1.094 176.916 175.900 -0.130 0.000 1.156 94 Y CA 0.053 58.150 58.100 -0.004 0.000 1.419 94 Y CB 0.593 39.056 38.460 0.004 0.000 1.250 94 Y HN 0.435 nan 8.280 nan 0.000 0.540 95 K N 3.943 123.763 120.400 -0.967 0.000 2.436 95 K HA 0.444 4.756 4.320 -0.013 0.000 0.198 95 K C 0.527 176.414 176.600 -1.189 0.000 1.174 95 K CA 0.699 56.482 56.287 -0.841 0.000 0.951 95 K CB 0.948 33.061 32.500 -0.644 0.000 1.040 95 K HN 0.921 nan 8.250 nan 0.000 0.536 96 G N 0.650 108.539 108.800 -1.519 0.000 2.351 96 G HA2 0.118 4.070 3.960 -0.013 0.000 0.279 96 G HA3 0.118 4.070 3.960 -0.013 0.000 0.279 96 G C -1.336 173.269 174.900 -0.492 0.000 1.297 96 G CA -0.191 44.370 45.100 -0.898 0.000 0.886 96 G HN 0.072 nan 8.290 nan 0.000 0.493 97 T N -3.076 111.405 114.554 -0.121 0.000 2.883 97 T HA 0.835 5.178 4.350 -0.013 0.000 0.296 97 T C -1.281 173.460 174.700 0.068 0.000 1.117 97 T CA -0.341 61.774 62.100 0.024 0.000 1.006 97 T CB 1.875 70.801 68.868 0.096 0.000 1.191 97 T HN 2.038 nan 8.240 nan 0.000 0.508 98 V N 0.613 120.588 119.914 0.101 0.000 2.808 98 V HA 0.605 4.717 4.120 -0.013 0.000 0.308 98 V C -1.455 174.694 176.094 0.092 0.000 1.099 98 V CA -0.887 61.435 62.300 0.036 0.000 0.920 98 V CB 2.088 33.853 31.823 -0.096 0.000 1.014 98 V HN 1.001 nan 8.190 nan 0.000 0.425 99 K N 3.481 123.902 120.400 0.034 0.000 2.227 99 K HA 0.725 5.037 4.320 -0.013 0.000 0.280 99 K C -0.740 175.864 176.600 0.006 0.000 1.041 99 K CA -0.150 56.180 56.287 0.072 0.000 0.905 99 K CB 1.655 34.181 32.500 0.043 0.000 1.068 99 K HN 0.650 nan 8.250 nan 0.000 0.470 100 S N 2.221 117.986 115.700 0.107 0.000 2.535 100 S HA 0.118 4.580 4.470 -0.013 0.000 0.272 100 S C -1.408 173.307 174.600 0.193 0.000 1.149 100 S CA -0.695 57.527 58.200 0.037 0.000 0.888 100 S CB 0.770 63.834 63.200 -0.227 0.000 1.110 100 S HN 0.808 nan 8.310 nan 0.000 0.463 101 D N 2.778 123.246 120.400 0.114 0.000 2.686 101 D HA -0.186 4.446 4.640 -0.013 0.000 0.235 101 D C 0.949 177.330 176.300 0.136 0.000 1.160 101 D CA 1.576 55.651 54.000 0.125 0.000 0.645 101 D CB -1.473 39.422 40.800 0.159 0.000 1.039 101 D HN 1.490 nan 8.370 nan 0.000 0.423 102 G N -1.263 107.598 108.800 0.102 0.000 2.184 102 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.264 102 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.264 102 G C 0.547 175.495 174.900 0.080 0.000 0.975 102 G CA 0.647 45.794 45.100 0.078 0.000 0.642 102 G HN 0.969 nan 8.290 nan 0.000 0.536 103 G N -1.595 107.283 108.800 0.131 0.000 2.630 103 G HA2 0.720 4.672 3.960 -0.013 0.000 0.296 103 G HA3 0.720 4.672 3.960 -0.013 0.000 0.296 103 G C -0.683 174.269 174.900 0.087 0.000 1.285 103 G CA 0.319 45.449 45.100 0.050 0.000 0.958 103 G HN 0.594 nan 8.290 nan 0.000 0.479 104 T N 0.347 114.886 114.554 -0.026 0.000 2.823 104 T HA 0.556 4.898 4.350 -0.013 0.000 0.279 104 T C -1.447 173.231 174.700 -0.037 0.000 0.998 104 T CA 0.003 62.142 62.100 0.065 0.000 0.994 104 T CB 1.017 69.918 68.868 0.056 0.000 0.960 104 T HN 0.316 nan 8.240 nan 0.000 0.448 105 Y N 0.986 121.365 120.300 0.132 0.000 2.409 105 Y HA 0.368 4.910 4.550 -0.014 0.000 0.343 105 Y C 0.357 176.321 175.900 0.106 0.000 0.973 105 Y CA -1.257 56.950 58.100 0.178 0.000 1.064 105 Y CB 1.256 39.894 38.460 0.296 0.000 1.207 105 Y HN 0.540 nan 8.280 nan 0.000 0.452 106 D N 3.139 123.654 120.400 0.191 0.000 2.304 106 D HA 0.341 4.973 4.640 -0.013 0.000 0.247 106 D C -0.360 175.830 176.300 -0.184 0.000 1.089 106 D CA 0.117 54.093 54.000 -0.039 0.000 0.910 106 D CB 1.676 42.382 40.800 -0.157 0.000 1.199 106 D HN 0.405 nan 8.370 nan 0.000 0.426 107 I N 2.151 122.466 120.570 -0.424 0.000 2.339 107 I HA 0.232 4.394 4.170 -0.013 0.000 0.290 107 I C -0.744 175.018 176.117 -0.591 0.000 0.994 107 I CA -0.632 60.479 61.300 -0.315 0.000 1.191 107 I CB 0.602 38.465 38.000 -0.227 0.000 1.343 107 I HN 0.177 nan 8.210 nan 0.000 0.458 108 Y N 2.903 123.184 120.300 -0.032 0.000 2.570 108 Y HA 0.614 5.156 4.550 -0.013 0.000 0.345 108 Y C 0.434 176.329 175.900 -0.008 0.000 1.014 108 Y CA -0.979 57.075 58.100 -0.076 0.000 1.063 108 Y CB 2.193 40.559 38.460 -0.156 0.000 1.272 108 Y HN 0.498 nan 8.280 nan 0.000 0.477 109 T N -1.653 112.990 114.554 0.148 0.000 2.887 109 T HA 0.841 5.183 4.350 -0.013 0.000 0.288 109 T C -0.441 174.329 174.700 0.117 0.000 1.021 109 T CA -0.683 61.519 62.100 0.170 0.000 1.000 109 T CB 1.754 70.664 68.868 0.071 0.000 1.034 109 T HN 0.759 nan 8.240 nan 0.000 0.467 110 T N -1.197 113.452 114.554 0.159 0.000 2.838 110 T HA 0.747 5.089 4.350 -0.013 0.000 0.292 110 T C -0.677 173.990 174.700 -0.054 0.000 1.113 110 T CA -0.819 61.297 62.100 0.027 0.000 1.008 110 T CB 1.799 70.697 68.868 0.049 0.000 1.259 110 T HN 0.690 nan 8.240 nan 0.000 0.520 111 T N 0.740 115.197 114.554 -0.162 0.000 2.876 111 T HA 0.702 5.045 4.350 -0.013 0.000 0.289 111 T C -0.821 173.627 174.700 -0.419 0.000 1.014 111 T CA -0.714 61.213 62.100 -0.290 0.000 0.986 111 T CB 1.328 70.050 68.868 -0.245 0.000 1.021 111 T HN 0.610 nan 8.240 nan 0.000 0.458 112 R N 1.146 121.260 120.500 -0.644 0.000 2.795 112 R HA 0.438 4.770 4.340 -0.013 0.000 0.275 112 R C -1.150 174.820 176.300 -0.550 0.000 0.981 112 R CA -0.892 54.830 56.100 -0.630 0.000 0.917 112 R CB 1.831 31.725 30.300 -0.676 0.000 1.202 112 R HN 0.575 nan 8.270 nan 0.000 0.469 113 Y N 0.787 121.012 120.300 -0.126 0.000 2.425 113 Y HA -0.068 4.473 4.550 -0.014 0.000 0.331 113 Y C 1.512 177.506 175.900 0.157 0.000 1.157 113 Y CA 0.255 58.358 58.100 0.005 0.000 1.372 113 Y CB 0.554 39.028 38.460 0.024 0.000 1.253 113 Y HN 0.647 nan 8.280 nan 0.000 0.536 114 N N 1.963 120.895 118.700 0.385 0.000 2.376 114 N HA 0.049 4.781 4.740 -0.013 0.000 0.177 114 N C -0.093 175.566 175.510 0.248 0.000 1.024 114 N CA 0.798 54.089 53.050 0.402 0.000 0.893 114 N CB 0.313 38.993 38.487 0.321 0.000 0.980 114 N HN 0.638 nan 8.380 nan 0.000 0.439 115 A N -0.034 122.908 122.820 0.203 0.000 3.370 115 A HA 0.374 4.687 4.320 -0.013 0.000 0.295 115 A C -1.977 175.649 177.584 0.070 0.000 1.030 115 A CA -0.861 51.246 52.037 0.117 0.000 0.883 115 A CB 0.505 19.555 19.000 0.083 0.000 1.191 115 A HN 0.134 nan 8.150 nan 0.000 0.507 116 P HA -0.147 nan 4.420 nan 0.000 0.225 116 P C 1.359 178.651 177.300 -0.015 0.000 1.148 116 P CA 1.770 64.865 63.100 -0.008 0.000 0.779 116 P CB 0.126 31.850 31.700 0.040 0.000 0.780 117 S N -1.038 114.672 115.700 0.017 0.000 2.527 117 S HA 0.049 4.511 4.470 -0.013 0.000 0.222 117 S C 0.921 175.522 174.600 0.001 0.000 0.985 117 S CA -0.097 58.110 58.200 0.012 0.000 0.921 117 S CB -0.886 62.330 63.200 0.026 0.000 0.772 117 S HN 0.058 nan 8.310 nan 0.000 0.529 118 I N 2.693 123.262 120.570 -0.001 0.000 2.328 118 I HA 0.297 4.459 4.170 -0.013 0.000 0.287 118 I C -0.474 175.631 176.117 -0.019 0.000 1.012 118 I CA -0.696 60.602 61.300 -0.003 0.000 1.195 118 I CB 1.037 39.043 38.000 0.009 0.000 1.350 118 I HN -0.012 nan 8.210 nan 0.000 0.464 119 D N 5.394 125.781 120.400 -0.020 0.000 2.401 119 D HA 0.204 4.837 4.640 -0.013 0.000 0.254 119 D C 1.079 177.367 176.300 -0.021 0.000 1.192 119 D CA 1.264 55.247 54.000 -0.028 0.000 0.885 119 D CB 1.102 41.889 40.800 -0.022 0.000 1.147 119 D HN 0.890 nan 8.370 nan 0.000 0.478 120 G N 3.641 112.424 108.800 -0.028 0.000 2.175 120 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.244 120 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.244 120 G C 0.199 175.097 174.900 -0.003 0.000 0.982 120 G CA 0.063 45.154 45.100 -0.014 0.000 0.641 120 G HN 0.616 nan 8.290 nan 0.000 0.527 121 D N 1.047 121.443 120.400 -0.006 0.000 2.443 121 D HA 0.459 5.091 4.640 -0.013 0.000 0.221 121 D C 0.059 176.374 176.300 0.025 0.000 1.097 121 D CA -0.458 53.553 54.000 0.018 0.000 0.865 121 D CB 0.485 41.301 40.800 0.027 0.000 1.034 121 D HN 0.171 nan 8.370 nan 0.000 0.511 122 D N 2.327 122.764 120.400 0.061 0.000 2.424 122 D HA 0.014 4.646 4.640 -0.013 0.000 0.220 122 D C 0.563 176.996 176.300 0.223 0.000 1.150 122 D CA 0.019 54.099 54.000 0.133 0.000 0.831 122 D CB 0.627 41.494 40.800 0.112 0.000 0.981 122 D HN 0.438 nan 8.370 nan 0.000 0.500 123 T N -0.015 114.638 114.554 0.165 0.000 2.900 123 T HA 0.314 4.657 4.350 -0.013 0.000 0.307 123 T C 0.641 175.451 174.700 0.183 0.000 1.065 123 T CA -0.270 61.917 62.100 0.145 0.000 1.105 123 T CB 1.476 70.411 68.868 0.111 0.000 0.979 123 T HN 0.052 nan 8.240 nan 0.000 0.544 124 T N -0.343 114.276 114.554 0.108 0.000 2.916 124 T HA 0.734 5.076 4.350 -0.013 0.000 0.292 124 T C -0.702 174.067 174.700 0.115 0.000 1.064 124 T CA -1.139 60.978 62.100 0.028 0.000 1.011 124 T CB 1.454 70.239 68.868 -0.137 0.000 1.152 124 T HN 0.869 nan 8.240 nan 0.000 0.510 125 F N -1.062 118.878 119.950 -0.018 0.000 2.611 125 F HA 0.845 5.363 4.527 -0.014 0.000 0.324 125 F C -0.567 175.188 175.800 -0.075 0.000 1.061 125 F CA -1.051 56.928 58.000 -0.035 0.000 0.954 125 F CB 1.175 40.174 39.000 -0.002 0.000 1.301 125 F HN 0.600 nan 8.300 nan 0.000 0.482 126 T N 1.513 116.075 114.554 0.013 0.000 2.867 126 T HA 0.396 4.738 4.350 -0.013 0.000 0.282 126 T C -0.763 173.829 174.700 -0.181 0.000 1.000 126 T CA -0.619 61.411 62.100 -0.115 0.000 1.042 126 T CB 1.361 70.215 68.868 -0.023 0.000 0.973 126 T HN 0.613 nan 8.240 nan 0.000 0.465 127 Q N 1.317 121.022 119.800 -0.159 0.000 2.282 127 Q HA 0.443 4.775 4.340 -0.013 0.000 0.260 127 Q C -1.301 174.658 176.000 -0.069 0.000 0.964 127 Q CA -0.876 54.803 55.803 -0.207 0.000 0.880 127 Q CB 1.411 30.115 28.738 -0.056 0.000 1.286 127 Q HN 0.538 nan 8.270 nan 0.000 0.445 128 Y N 0.680 120.732 120.300 -0.412 0.000 2.360 128 Y HA 0.417 4.960 4.550 -0.012 0.000 0.337 128 Y C -0.815 174.710 175.900 -0.625 0.000 1.039 128 Y CA -1.625 56.104 58.100 -0.619 0.000 1.109 128 Y CB 0.816 38.575 38.460 -1.168 0.000 1.201 128 Y HN 0.546 nan 8.280 nan 0.000 0.458 129 W N 0.566 121.745 121.300 -0.201 0.000 2.785 129 W HA 0.663 5.314 4.660 -0.014 0.000 0.333 129 W C -0.612 176.058 176.519 0.252 0.000 1.062 129 W CA -0.602 56.797 57.345 0.090 0.000 1.233 129 W CB 2.026 31.541 29.460 0.093 0.000 1.413 129 W HN 0.222 nan 8.180 nan 0.000 0.489 130 S N 1.761 117.897 115.700 0.726 0.000 2.478 130 S HA 0.712 5.174 4.470 -0.013 0.000 0.312 130 S C -0.980 173.993 174.600 0.621 0.000 1.094 130 S CA -0.684 57.914 58.200 0.664 0.000 1.081 130 S CB 1.197 64.758 63.200 0.601 0.000 1.007 130 S HN 0.205 nan 8.310 nan 0.000 0.475 131 V N 4.051 124.306 119.914 0.568 0.000 2.483 131 V HA 0.438 4.550 4.120 -0.013 0.000 0.297 131 V C 0.313 176.625 176.094 0.363 0.000 1.027 131 V CA -0.936 61.623 62.300 0.432 0.000 0.855 131 V CB 1.557 33.506 31.823 0.211 0.000 0.995 131 V HN 0.785 nan 8.190 nan 0.000 0.424 132 R N 2.462 123.140 120.500 0.298 0.000 2.640 132 R HA 0.070 4.402 4.340 -0.013 0.000 0.270 132 R C 1.246 177.633 176.300 0.146 0.000 1.024 132 R CA 0.265 56.294 56.100 -0.118 0.000 1.085 132 R CB 0.529 30.735 30.300 -0.156 0.000 0.963 132 R HN 0.755 nan 8.270 nan 0.000 0.426 133 Q N 0.679 120.504 119.800 0.041 0.000 2.167 133 Q HA -0.074 4.258 4.340 -0.013 0.000 0.202 133 Q C 0.185 176.326 176.000 0.235 0.000 0.970 133 Q CA 1.314 57.187 55.803 0.117 0.000 0.855 133 Q CB 0.232 29.005 28.738 0.058 0.000 0.911 133 Q HN 0.660 nan 8.270 nan 0.000 0.438 134 S N -0.636 115.193 115.700 0.216 0.000 2.569 134 S HA 0.420 4.882 4.470 -0.013 0.000 0.280 134 S C -0.947 173.667 174.600 0.024 0.000 1.111 134 S CA -1.173 57.147 58.200 0.199 0.000 0.887 134 S CB 2.052 65.301 63.200 0.082 0.000 1.095 134 S HN -0.035 nan 8.310 nan 0.000 0.476 135 K N 1.255 121.484 120.400 -0.284 0.000 2.484 135 K HA 0.063 4.375 4.320 -0.013 0.000 0.280 135 K C 0.353 176.842 176.600 -0.185 0.000 1.013 135 K CA 0.034 56.012 56.287 -0.514 0.000 1.029 135 K CB 0.360 32.501 32.500 -0.598 0.000 0.902 135 K HN 0.504 nan 8.250 nan 0.000 0.481 136 R N 3.836 124.266 120.500 -0.117 0.000 2.489 136 R HA 0.072 4.404 4.340 -0.013 0.000 0.287 136 R C -2.174 174.123 176.300 -0.005 0.000 1.053 136 R CA -1.349 54.739 56.100 -0.020 0.000 1.036 136 R CB 0.303 30.637 30.300 0.058 0.000 0.966 136 R HN 0.316 nan 8.270 nan 0.000 0.432 137 P HA 0.017 nan 4.420 nan 0.000 0.268 137 P C -0.853 176.478 177.300 0.052 0.000 1.205 137 P CA 0.017 63.136 63.100 0.032 0.000 0.771 137 P CB 0.980 32.695 31.700 0.026 0.000 0.858 138 T N -1.820 112.785 114.554 0.085 0.000 2.940 138 T HA 0.633 4.975 4.350 -0.013 0.000 0.288 138 T C 0.832 175.592 174.700 0.100 0.000 1.045 138 T CA -0.071 62.097 62.100 0.113 0.000 1.018 138 T CB 1.658 70.641 68.868 0.191 0.000 1.151 138 T HN 0.671 nan 8.240 nan 0.000 0.529 139 G N 0.318 109.181 108.800 0.105 0.000 2.218 139 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.216 139 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.216 139 G C 0.132 175.075 174.900 0.071 0.000 0.994 139 G CA 0.108 45.263 45.100 0.091 0.000 0.637 139 G HN 1.073 nan 8.290 nan 0.000 0.505 140 S N 0.379 116.109 115.700 0.050 0.000 2.638 140 S HA 0.652 5.115 4.470 -0.013 0.000 0.302 140 S C -0.266 174.347 174.600 0.021 0.000 1.096 140 S CA -0.826 57.400 58.200 0.043 0.000 0.953 140 S CB 1.252 64.469 63.200 0.029 0.000 1.107 140 S HN 0.332 nan 8.310 nan 0.000 0.503 141 N N 1.892 120.633 118.700 0.069 0.000 2.447 141 N HA 0.397 5.130 4.740 -0.013 0.000 0.263 141 N C -0.454 174.994 175.510 -0.103 0.000 1.226 141 N CA 0.152 53.251 53.050 0.082 0.000 0.906 141 N CB 0.444 39.086 38.487 0.258 0.000 1.060 141 N HN 0.710 nan 8.380 nan 0.000 0.468 142 A N 1.801 124.404 122.820 -0.362 0.000 2.374 142 A HA 0.760 5.072 4.320 -0.013 0.000 0.317 142 A C -0.265 177.078 177.584 -0.402 0.000 1.094 142 A CA -0.600 51.167 52.037 -0.449 0.000 0.765 142 A CB 1.173 19.689 19.000 -0.807 0.000 1.268 142 A HN 0.467 nan 8.150 nan 0.000 0.438 143 T N 1.694 116.155 114.554 -0.156 0.000 2.841 143 T HA 0.568 4.910 4.350 -0.013 0.000 0.283 143 T C -0.553 174.199 174.700 0.088 0.000 1.000 143 T CA -0.031 62.039 62.100 -0.051 0.000 0.977 143 T CB 0.843 69.697 68.868 -0.025 0.000 0.979 143 T HN 0.431 nan 8.240 nan 0.000 0.446 144 I N 2.833 123.480 120.570 0.128 0.000 2.359 144 I HA 0.215 4.377 4.170 -0.013 0.000 0.284 144 I C 0.227 176.419 176.117 0.125 0.000 1.018 144 I CA -0.574 60.823 61.300 0.162 0.000 1.173 144 I CB 1.284 39.381 38.000 0.161 0.000 1.326 144 I HN 0.557 nan 8.210 nan 0.000 0.462 145 T N 6.648 121.274 114.554 0.119 0.000 2.987 145 T HA 0.047 4.389 4.350 -0.013 0.000 0.288 145 T C 0.927 175.706 174.700 0.132 0.000 0.981 145 T CA -0.171 61.977 62.100 0.079 0.000 1.031 145 T CB -0.126 68.752 68.868 0.016 0.000 0.976 145 T HN 0.390 nan 8.240 nan 0.000 0.612 146 F N 3.454 123.376 119.950 -0.047 0.000 2.216 146 F HA -0.155 4.365 4.527 -0.012 0.000 0.300 146 F C 2.468 178.161 175.800 -0.177 0.000 1.085 146 F CA 1.480 59.419 58.000 -0.101 0.000 1.326 146 F CB -0.591 38.315 39.000 -0.156 0.000 1.027 146 F HN 0.562 nan 8.300 nan 0.000 0.497 147 S N 0.307 115.871 115.700 -0.227 0.000 2.383 147 S HA -0.260 4.202 4.470 -0.013 0.000 0.229 147 S C 1.898 176.283 174.600 -0.359 0.000 1.030 147 S CA 1.433 59.444 58.200 -0.314 0.000 1.002 147 S CB -0.904 62.252 63.200 -0.073 0.000 0.829 147 S HN 0.446 nan 8.310 nan 0.000 0.467 148 N N 1.798 120.318 118.700 -0.301 0.000 2.104 148 N HA -0.114 4.618 4.740 -0.013 0.000 0.190 148 N C 1.697 176.868 175.510 -0.564 0.000 1.024 148 N CA 1.806 54.633 53.050 -0.372 0.000 0.853 148 N CB -0.784 37.486 38.487 -0.362 0.000 1.008 148 N HN 0.650 nan 8.380 nan 0.000 0.424 149 H N -0.001 118.698 119.070 -0.618 0.000 2.326 149 H HA 0.040 4.588 4.556 -0.012 0.000 0.301 149 H C 2.157 176.636 175.328 -1.415 0.000 1.081 149 H CA 1.024 56.468 56.048 -1.007 0.000 1.334 149 H CB -0.308 28.842 29.762 -1.020 0.000 1.385 149 H HN -0.009 nan 8.280 nan 0.000 0.504 150 V N 2.121 121.323 119.914 -1.188 0.000 2.287 150 V HA -0.261 3.851 4.120 -0.013 0.000 0.248 150 V C 2.153 177.994 176.094 -0.423 0.000 1.053 150 V CA 1.760 63.544 62.300 -0.862 0.000 1.027 150 V CB -0.401 30.932 31.823 -0.818 0.000 0.646 150 V HN 0.445 nan 8.190 nan 0.000 0.447 151 N N 0.487 118.960 118.700 -0.378 0.000 2.120 151 N HA -0.120 4.612 4.740 -0.013 0.000 0.188 151 N C 1.893 177.299 175.510 -0.173 0.000 1.024 151 N CA 1.723 54.641 53.050 -0.219 0.000 0.852 151 N CB -0.536 37.836 38.487 -0.192 0.000 1.003 151 N HN 0.503 nan 8.380 nan 0.000 0.424 152 A N 0.840 123.529 122.820 -0.219 0.000 1.902 152 A HA -0.121 4.191 4.320 -0.013 0.000 0.217 152 A C 1.916 179.583 177.584 0.139 0.000 1.181 152 A CA 1.039 53.031 52.037 -0.075 0.000 0.623 152 A CB -0.882 18.063 19.000 -0.091 0.000 0.818 152 A HN 0.301 nan 8.150 nan 0.000 0.443 153 W N 0.333 121.589 121.300 -0.073 0.000 2.333 153 W HA -0.126 4.526 4.660 -0.014 0.000 0.316 153 W C 2.215 178.646 176.519 -0.146 0.000 1.215 153 W CA 1.189 58.455 57.345 -0.131 0.000 1.278 153 W CB -1.144 28.179 29.460 -0.227 0.000 1.154 153 W HN 0.339 nan 8.180 nan 0.000 0.486 154 K N 0.468 120.917 120.400 0.082 0.000 2.059 154 K HA -0.210 4.102 4.320 -0.013 0.000 0.212 154 K C 2.152 178.720 176.600 -0.053 0.000 1.050 154 K CA 2.456 58.743 56.287 -0.000 0.000 0.927 154 K CB -0.651 31.833 32.500 -0.027 0.000 0.714 154 K HN 0.130 nan 8.250 nan 0.000 0.447 155 S N -0.073 115.561 115.700 -0.111 0.000 2.507 155 S HA -0.131 4.331 4.470 -0.013 0.000 0.235 155 S C 0.975 175.339 174.600 -0.393 0.000 0.988 155 S CA 0.958 59.011 58.200 -0.245 0.000 0.944 155 S CB -0.340 62.676 63.200 -0.307 0.000 0.762 155 S HN 0.395 nan 8.310 nan 0.000 0.526 156 H N 0.303 119.333 119.070 -0.067 0.000 2.487 156 H HA 0.480 5.028 4.556 -0.013 0.000 0.290 156 H C 1.446 176.708 175.328 -0.110 0.000 1.081 156 H CA -0.009 55.981 56.048 -0.096 0.000 1.116 156 H CB 0.265 29.951 29.762 -0.127 0.000 1.560 156 H HN 0.461 nan 8.280 nan 0.000 0.548 157 G N 1.033 109.818 108.800 -0.025 0.000 2.155 157 G HA2 -0.352 3.600 3.960 -0.013 0.000 0.257 157 G HA3 -0.352 3.600 3.960 -0.013 0.000 0.257 157 G C 0.251 175.112 174.900 -0.065 0.000 0.983 157 G CA 0.144 45.224 45.100 -0.033 0.000 0.676 157 G HN 0.347 nan 8.290 nan 0.000 0.528 158 M N 1.839 121.347 119.600 -0.152 0.000 2.365 158 M HA 0.283 4.755 4.480 -0.013 0.000 0.350 158 M C -0.163 176.045 176.300 -0.154 0.000 1.274 158 M CA -0.317 54.724 55.300 -0.431 0.000 1.252 158 M CB 0.394 32.376 32.600 -1.031 0.000 1.297 158 M HN 0.077 nan 8.290 nan 0.000 0.438 159 N N 3.490 122.251 118.700 0.102 0.000 2.438 159 N HA 0.463 5.195 4.740 -0.013 0.000 0.282 159 N C -0.681 175.000 175.510 0.286 0.000 1.037 159 N CA -0.357 52.796 53.050 0.171 0.000 0.942 159 N CB 1.861 40.405 38.487 0.095 0.000 1.136 159 N HN 0.492 nan 8.380 nan 0.000 0.481 160 L N 0.651 122.003 121.223 0.215 0.000 2.439 160 L HA 0.327 4.659 4.340 -0.013 0.000 0.261 160 L C 1.622 178.439 176.870 -0.087 0.000 1.153 160 L CA -0.564 54.296 54.840 0.034 0.000 0.808 160 L CB 0.433 42.458 42.059 -0.058 0.000 1.126 160 L HN 0.496 nan 8.230 nan 0.000 0.460 161 G N -0.283 108.366 108.800 -0.252 0.000 2.636 161 G HA2 0.159 4.112 3.960 -0.013 0.000 0.246 161 G HA3 0.159 4.112 3.960 -0.013 0.000 0.246 161 G C 0.873 175.648 174.900 -0.209 0.000 1.216 161 G CA 0.141 45.108 45.100 -0.221 0.000 0.854 161 G HN 0.783 nan 8.290 nan 0.000 0.572 162 S N -0.419 115.242 115.700 -0.065 0.000 2.496 162 S HA -0.007 4.455 4.470 -0.013 0.000 0.224 162 S C 0.925 175.599 174.600 0.123 0.000 0.996 162 S CA 0.299 58.541 58.200 0.070 0.000 0.927 162 S CB 0.014 63.254 63.200 0.067 0.000 0.774 162 S HN 0.486 nan 8.310 nan 0.000 0.524 163 N N 0.747 119.440 118.700 -0.012 0.000 2.501 163 N HA 0.319 5.051 4.740 -0.013 0.000 0.245 163 N C -1.998 173.497 175.510 -0.025 0.000 0.974 163 N CA -0.650 52.425 53.050 0.043 0.000 0.941 163 N CB 0.387 38.875 38.487 0.001 0.000 1.122 163 N HN 0.315 nan 8.380 nan 0.000 0.507 164 W N 3.253 124.547 121.300 -0.010 0.000 2.322 164 W HA 0.618 5.270 4.660 -0.014 0.000 0.307 164 W C 0.695 177.197 176.519 -0.028 0.000 1.220 164 W CA -0.385 56.956 57.345 -0.006 0.000 1.210 164 W CB 0.843 30.305 29.460 0.004 0.000 1.223 164 W HN 0.534 nan 8.180 nan 0.000 0.511 165 A N 3.709 126.578 122.820 0.081 0.000 3.033 165 A HA 0.616 4.928 4.320 -0.013 0.000 0.223 165 A C -0.708 176.879 177.584 0.005 0.000 1.797 165 A CA -0.424 51.592 52.037 -0.034 0.000 0.856 165 A CB -0.472 18.384 19.000 -0.239 0.000 1.798 165 A HN 0.620 nan 8.150 nan 0.000 0.629 166 Y N -1.455 118.828 120.300 -0.028 0.000 2.296 166 Y HA 0.541 5.085 4.550 -0.011 0.000 0.343 166 Y C 0.120 176.059 175.900 0.064 0.000 1.292 166 Y CA -0.346 57.715 58.100 -0.066 0.000 1.490 166 Y CB 0.363 38.611 38.460 -0.352 0.000 1.359 166 Y HN 0.665 nan 8.280 nan 0.000 0.599 167 Q N 1.895 121.944 119.800 0.414 0.000 2.296 167 Q HA 0.593 4.925 4.340 -0.013 0.000 0.254 167 Q C -2.128 174.139 176.000 0.445 0.000 0.936 167 Q CA -0.799 55.198 55.803 0.323 0.000 0.834 167 Q CB 2.013 30.939 28.738 0.313 0.000 1.340 167 Q HN 0.924 nan 8.270 nan 0.000 0.428 168 V N 0.849 120.962 119.914 0.332 0.000 2.962 168 V HA 0.724 4.836 4.120 -0.013 0.000 0.313 168 V C -0.837 175.366 176.094 0.182 0.000 1.099 168 V CA -1.179 61.283 62.300 0.270 0.000 0.971 168 V CB 1.996 33.946 31.823 0.211 0.000 1.028 168 V HN 0.888 nan 8.190 nan 0.000 0.430 169 M N 3.774 123.469 119.600 0.158 0.000 2.077 169 M HA 0.806 5.278 4.480 -0.013 0.000 0.348 169 M C -0.123 176.258 176.300 0.136 0.000 1.252 169 M CA -0.137 55.224 55.300 0.102 0.000 1.096 169 M CB -0.058 32.590 32.600 0.081 0.000 1.568 169 M HN 1.255 nan 8.290 nan 0.000 0.456 170 A N 3.364 126.238 122.820 0.089 0.000 2.354 170 A HA 0.879 5.191 4.320 -0.013 0.000 0.321 170 A C -0.572 177.108 177.584 0.160 0.000 1.125 170 A CA -0.661 51.420 52.037 0.075 0.000 0.799 170 A CB 1.074 20.065 19.000 -0.015 0.000 1.293 170 A HN 0.672 nan 8.150 nan 0.000 0.452 171 T N 1.385 116.074 114.554 0.226 0.000 2.779 171 T HA 0.513 4.855 4.350 -0.013 0.000 0.280 171 T C -0.486 174.217 174.700 0.005 0.000 0.987 171 T CA -0.209 62.059 62.100 0.281 0.000 0.966 171 T CB 0.992 70.199 68.868 0.564 0.000 0.933 171 T HN 0.699 nan 8.240 nan 0.000 0.442 172 E N 1.728 121.829 120.200 -0.165 0.000 2.238 172 E HA 0.677 5.019 4.350 -0.013 0.000 0.267 172 E C -0.639 175.393 176.600 -0.946 0.000 0.887 172 E CA -0.852 55.186 56.400 -0.603 0.000 0.769 172 E CB 1.414 30.964 29.700 -0.249 0.000 1.187 172 E HN 0.765 nan 8.360 nan 0.000 0.416 173 G N 2.280 110.108 108.800 -1.620 0.000 2.612 173 G HA2 0.479 4.431 3.960 -0.013 0.000 0.298 173 G HA3 0.479 4.431 3.960 -0.013 0.000 0.298 173 G C -2.172 172.453 174.900 -0.459 0.000 1.336 173 G CA -0.525 43.929 45.100 -1.076 0.000 0.953 173 G HN 0.459 nan 8.290 nan 0.000 0.482 174 Y N 0.872 121.029 120.300 -0.238 0.000 2.307 174 Y HA 0.312 4.856 4.550 -0.010 0.000 0.323 174 Y C 0.423 176.337 175.900 0.024 0.000 1.100 174 Y CA -0.444 57.591 58.100 -0.108 0.000 1.140 174 Y CB 1.309 39.669 38.460 -0.166 0.000 1.159 174 Y HN 0.777 nan 8.280 nan 0.000 0.436 175 Q N 2.996 122.739 119.800 -0.096 0.000 2.443 175 Q HA -0.221 4.111 4.340 -0.013 0.000 0.337 175 Q C -0.448 175.645 176.000 0.154 0.000 1.401 175 Q CA 1.285 57.089 55.803 0.002 0.000 0.943 175 Q CB -1.473 27.228 28.738 -0.063 0.000 1.177 175 Q HN 0.672 nan 8.270 nan 0.000 0.394 176 S N -2.419 113.448 115.700 0.278 0.000 2.752 176 S HA 0.821 5.283 4.470 -0.013 0.000 0.284 176 S C -0.635 174.199 174.600 0.389 0.000 1.189 176 S CA -0.564 57.837 58.200 0.336 0.000 0.835 176 S CB 2.608 66.062 63.200 0.423 0.000 1.192 176 S HN 0.121 nan 8.310 nan 0.000 0.506 177 S N -1.266 114.483 115.700 0.082 0.000 2.667 177 S HA 1.040 5.502 4.470 -0.013 0.000 0.292 177 S C 0.020 173.952 174.600 -1.113 0.000 1.126 177 S CA -0.147 57.775 58.200 -0.463 0.000 0.881 177 S CB 1.357 64.400 63.200 -0.261 0.000 1.132 177 S HN 1.798 nan 8.310 nan 0.000 0.492 178 G N 0.650 108.422 108.800 -1.714 0.000 2.343 178 G HA2 0.468 4.420 3.960 -0.013 0.000 0.289 178 G HA3 0.468 4.420 3.960 -0.013 0.000 0.289 178 G C -1.448 172.648 174.900 -1.340 0.000 1.295 178 G CA -0.034 44.127 45.100 -1.565 0.000 0.869 178 G HN 1.408 nan 8.290 nan 0.000 0.522 179 S N -1.511 113.753 115.700 -0.727 0.000 2.556 179 S HA 0.918 5.380 4.470 -0.013 0.000 0.271 179 S C -0.518 174.191 174.600 0.181 0.000 1.135 179 S CA 0.432 58.561 58.200 -0.119 0.000 0.858 179 S CB 1.657 64.807 63.200 -0.084 0.000 1.114 179 S HN 2.429 nan 8.310 nan 0.000 0.468 180 S N 1.252 117.201 115.700 0.414 0.000 2.564 180 S HA 0.720 5.183 4.470 -0.013 0.000 0.274 180 S C -1.611 173.156 174.600 0.278 0.000 1.124 180 S CA -0.727 57.752 58.200 0.464 0.000 0.869 180 S CB 1.872 65.529 63.200 0.762 0.000 1.105 180 S HN 0.872 nan 8.310 nan 0.000 0.472 181 N N 1.247 120.060 118.700 0.188 0.000 2.500 181 N HA 0.518 5.250 4.740 -0.013 0.000 0.291 181 N C -1.946 173.549 175.510 -0.025 0.000 1.092 181 N CA -0.241 52.832 53.050 0.038 0.000 0.890 181 N CB 2.068 40.592 38.487 0.062 0.000 1.466 181 N HN 0.611 nan 8.380 nan 0.000 0.507 182 V N 1.889 121.636 119.914 -0.280 0.000 2.709 182 V HA 0.552 4.664 4.120 -0.013 0.000 0.308 182 V C -0.133 175.889 176.094 -0.120 0.000 1.062 182 V CA -0.582 61.592 62.300 -0.210 0.000 0.901 182 V CB 2.050 33.644 31.823 -0.381 0.000 1.003 182 V HN 0.595 nan 8.190 nan 0.000 0.425 183 T N 3.373 118.026 114.554 0.164 0.000 2.807 183 T HA 0.684 5.026 4.350 -0.013 0.000 0.279 183 T C -0.582 174.424 174.700 0.509 0.000 0.993 183 T CA -0.437 61.842 62.100 0.298 0.000 0.970 183 T CB 1.700 70.738 68.868 0.283 0.000 0.950 183 T HN 0.405 nan 8.240 nan 0.000 0.441 184 V N 4.245 124.448 119.914 0.481 0.000 2.540 184 V HA 0.818 4.931 4.120 -0.013 0.000 0.302 184 V C -0.762 175.657 176.094 0.541 0.000 1.035 184 V CA -0.893 61.660 62.300 0.421 0.000 0.873 184 V CB 1.215 33.197 31.823 0.265 0.000 0.992 184 V HN 1.047 nan 8.190 nan 0.000 0.428 185 W N 0.000 121.477 121.300 0.295 0.000 2.388 185 W HA 0.000 4.651 4.660 -0.014 0.000 0.303 185 W CA 0.000 57.545 57.345 0.333 0.000 1.226 185 W CB 0.000 29.587 29.460 0.212 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535