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 2dcy_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS 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 0.000 177.871 177.584 0.479 0.000 1.274 1 A CA 0.000 52.288 52.037 0.418 0.000 0.836 1 A CB 0.000 19.241 19.000 0.401 0.000 0.831 2 S N 1.388 117.304 115.700 0.359 0.000 2.562 2 S HA 0.509 4.979 4.470 -0.000 0.000 0.281 2 S C 0.824 175.595 174.600 0.285 0.000 1.333 2 S CA 0.575 58.939 58.200 0.272 0.000 1.052 2 S CB 0.421 63.732 63.200 0.185 0.000 0.884 2 S HN 1.273 nan 8.310 nan 0.000 0.506 3 T N -0.411 114.179 114.554 0.060 0.000 2.909 3 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 3 T C 0.005 174.651 174.700 -0.090 0.000 1.005 3 T CA -0.730 61.199 62.100 -0.284 0.000 1.084 3 T CB 1.094 69.749 68.868 -0.356 0.000 0.975 3 T HN 0.621 nan 8.240 nan 0.000 0.509 4 D N -0.736 119.616 120.400 -0.079 0.000 2.539 4 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 4 D C -0.551 175.826 176.300 0.128 0.000 1.256 4 D CA -0.374 53.667 54.000 0.068 0.000 0.810 4 D CB -0.292 40.598 40.800 0.150 0.000 1.090 4 D HN 0.581 nan 8.370 nan 0.000 0.519 5 Y N 0.880 121.158 120.300 -0.037 0.000 2.376 5 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 5 Y C -1.458 174.481 175.900 0.065 0.000 0.965 5 Y CA -1.393 56.719 58.100 0.021 0.000 1.078 5 Y CB 1.532 40.011 38.460 0.032 0.000 1.193 5 Y HN 0.099 nan 8.280 nan 0.000 0.452 6 W N 8.881 129.803 121.300 -0.629 0.000 2.329 6 W HA 0.399 5.059 4.660 -0.000 0.000 0.312 6 W C -1.459 174.687 176.519 -0.622 0.000 1.054 6 W CA -0.899 56.164 57.345 -0.470 0.000 1.245 6 W CB 1.560 30.810 29.460 -0.350 0.000 1.255 6 W HN 0.601 nan 8.180 nan 0.000 0.436 7 Q N 5.616 124.967 119.800 -0.748 0.000 2.314 7 Q HA 0.228 4.568 4.340 -0.000 0.000 0.259 7 Q C -1.473 173.869 176.000 -1.097 0.000 0.951 7 Q CA -0.027 55.345 55.803 -0.718 0.000 0.909 7 Q CB 1.023 29.548 28.738 -0.355 0.000 1.236 7 Q HN 0.594 nan 8.270 nan 0.000 0.444 8 N N 4.544 122.747 118.700 -0.829 0.000 2.701 8 N HA 0.272 5.012 4.740 -0.000 0.000 0.258 8 N C -2.195 173.208 175.510 -0.178 0.000 1.262 8 N CA -0.363 52.292 53.050 -0.658 0.000 0.780 8 N CB 0.497 38.459 38.487 -0.875 0.000 1.380 8 N HN 0.642 nan 8.380 nan 0.000 0.548 9 W N 3.544 124.708 121.300 -0.228 0.000 2.883 9 W HA 0.532 5.192 4.660 -0.000 0.000 0.335 9 W C -1.314 175.205 176.519 0.001 0.000 1.083 9 W CA -0.384 56.903 57.345 -0.098 0.000 1.233 9 W CB 1.872 31.291 29.460 -0.069 0.000 1.412 9 W HN 0.147 nan 8.180 nan 0.000 0.490 10 T N 3.564 117.565 114.554 -0.922 0.000 2.912 10 T HA 0.164 4.514 4.350 -0.000 0.000 0.299 10 T C 0.397 174.299 174.700 -1.330 0.000 1.052 10 T CA -0.243 61.291 62.100 -0.944 0.000 0.996 10 T CB 1.165 69.797 68.868 -0.393 0.000 1.070 10 T HN 0.562 nan 8.240 nan 0.000 0.465 11 D N 1.960 121.711 120.400 -1.081 0.000 2.371 11 D HA 0.205 4.845 4.640 -0.000 0.000 0.221 11 D C 1.547 177.702 176.300 -0.242 0.000 0.986 11 D CA 1.094 54.782 54.000 -0.521 0.000 0.899 11 D CB -0.322 40.389 40.800 -0.148 0.000 0.902 11 D HN 1.111 nan 8.370 nan 0.000 0.530 12 G N -1.099 107.554 108.800 -0.245 0.000 2.195 12 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.224 12 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.224 12 G C 0.613 175.464 174.900 -0.081 0.000 0.990 12 G CA -0.094 44.923 45.100 -0.138 0.000 0.639 12 G HN 0.771 nan 8.290 nan 0.000 0.514 13 G N 0.289 109.054 108.800 -0.060 0.000 2.380 13 G HA2 0.678 4.637 3.960 -0.000 0.000 0.262 13 G HA3 0.678 4.637 3.960 -0.000 0.000 0.262 13 G C 1.158 176.046 174.900 -0.021 0.000 1.243 13 G CA 1.412 46.499 45.100 -0.022 0.000 0.865 13 G HN 1.863 nan 8.290 nan 0.000 0.513 14 G N 1.006 109.795 108.800 -0.019 0.000 2.645 14 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 14 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 14 G C -0.158 174.721 174.900 -0.034 0.000 1.322 14 G CA 0.084 45.176 45.100 -0.013 0.000 0.898 14 G HN 1.022 nan 8.290 nan 0.000 0.573 15 I N -0.060 120.493 120.570 -0.029 0.000 2.378 15 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 15 I C -0.039 176.031 176.117 -0.079 0.000 0.992 15 I CA -0.870 60.401 61.300 -0.048 0.000 1.154 15 I CB 1.980 39.962 38.000 -0.031 0.000 1.315 15 I HN 0.355 nan 8.210 nan 0.000 0.448 16 V N 6.016 125.848 119.914 -0.137 0.000 2.376 16 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 16 V C -0.477 175.555 176.094 -0.105 0.000 1.015 16 V CA -0.748 61.412 62.300 -0.233 0.000 0.834 16 V CB 1.413 32.968 31.823 -0.446 0.000 1.001 16 V HN 0.609 nan 8.190 nan 0.000 0.428 17 N N 4.367 123.050 118.700 -0.027 0.000 2.589 17 N HA 0.559 5.299 4.740 -0.000 0.000 0.232 17 N C -0.129 175.443 175.510 0.104 0.000 1.015 17 N CA -0.046 53.025 53.050 0.035 0.000 0.931 17 N CB 1.939 40.449 38.487 0.038 0.000 1.150 17 N HN 0.777 nan 8.380 nan 0.000 0.512 18 A N 1.882 124.786 122.820 0.140 0.000 2.276 18 A HA 0.582 4.902 4.320 -0.000 0.000 0.316 18 A C -0.178 177.614 177.584 0.346 0.000 1.229 18 A CA -0.561 51.654 52.037 0.296 0.000 0.851 18 A CB 0.732 19.908 19.000 0.293 0.000 1.165 18 A HN 0.313 nan 8.150 nan 0.000 0.513 19 V N 3.389 123.500 119.914 0.329 0.000 2.378 19 V HA 0.217 4.337 4.120 -0.000 0.000 0.288 19 V C 0.373 176.433 176.094 -0.057 0.000 1.016 19 V CA -0.678 61.695 62.300 0.122 0.000 0.840 19 V CB 1.338 33.212 31.823 0.084 0.000 0.994 19 V HN 0.984 nan 8.190 nan 0.000 0.431 20 N N 3.993 122.372 118.700 -0.536 0.000 2.421 20 N HA 0.317 5.057 4.740 -0.000 0.000 0.260 20 N C 0.654 175.937 175.510 -0.378 0.000 1.173 20 N CA -0.028 52.465 53.050 -0.929 0.000 0.960 20 N CB 0.533 38.129 38.487 -1.486 0.000 1.273 20 N HN 0.865 nan 8.380 nan 0.000 0.497 21 G N 1.233 109.934 108.800 -0.163 0.000 2.508 21 G HA2 0.085 4.045 3.960 -0.000 0.000 0.278 21 G HA3 0.085 4.045 3.960 -0.000 0.000 0.278 21 G C -0.265 174.595 174.900 -0.068 0.000 1.389 21 G CA -0.598 44.461 45.100 -0.069 0.000 1.050 21 G HN 0.543 nan 8.290 nan 0.000 0.522 22 S N -1.003 114.680 115.700 -0.029 0.000 2.580 22 S HA 0.492 4.962 4.470 -0.000 0.000 0.274 22 S C 1.300 175.902 174.600 0.004 0.000 1.329 22 S CA 0.799 58.986 58.200 -0.022 0.000 1.036 22 S CB 0.199 63.389 63.200 -0.016 0.000 0.919 22 S HN 2.396 nan 8.310 nan 0.000 0.515 23 G N 3.706 112.508 108.800 0.004 0.000 2.596 23 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.304 23 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.304 23 G C 0.749 175.686 174.900 0.062 0.000 1.189 23 G CA 0.348 45.467 45.100 0.031 0.000 0.986 23 G HN 1.885 nan 8.290 nan 0.000 0.548 24 G N 0.809 109.677 108.800 0.113 0.000 3.337 24 G HA2 0.357 4.317 3.960 -0.000 0.000 0.246 24 G HA3 0.357 4.317 3.960 -0.000 0.000 0.246 24 G C 0.452 175.496 174.900 0.241 0.000 1.131 24 G CA 0.825 46.034 45.100 0.181 0.000 0.773 24 G HN 0.764 nan 8.290 nan 0.000 0.544 25 N N 0.208 119.013 118.700 0.174 0.000 2.479 25 N HA 0.443 5.182 4.740 -0.000 0.000 0.285 25 N C -1.086 174.567 175.510 0.239 0.000 1.075 25 N CA -0.415 52.734 53.050 0.165 0.000 0.967 25 N CB 1.158 39.697 38.487 0.086 0.000 1.137 25 N HN 0.239 nan 8.380 nan 0.000 0.472 26 Y N -0.287 120.105 120.300 0.152 0.000 2.625 26 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 26 Y C -1.246 174.782 175.900 0.214 0.000 1.123 26 Y CA -1.108 57.098 58.100 0.176 0.000 1.046 26 Y CB 0.784 39.450 38.460 0.343 0.000 1.299 26 Y HN 0.401 nan 8.280 nan 0.000 0.464 27 S N 0.845 116.770 115.700 0.375 0.000 2.570 27 S HA 0.909 5.379 4.470 -0.000 0.000 0.286 27 S C -1.803 173.059 174.600 0.436 0.000 1.099 27 S CA -0.685 57.682 58.200 0.278 0.000 0.913 27 S CB 1.766 65.069 63.200 0.171 0.000 1.085 27 S HN 1.017 nan 8.310 nan 0.000 0.480 28 V N 2.098 122.258 119.914 0.410 0.000 2.686 28 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 28 V C -1.117 175.225 176.094 0.413 0.000 1.065 28 V CA -0.809 61.747 62.300 0.427 0.000 0.894 28 V CB 1.884 34.010 31.823 0.506 0.000 1.004 28 V HN 0.976 nan 8.190 nan 0.000 0.424 29 N N 3.666 122.533 118.700 0.278 0.000 2.399 29 N HA 0.547 5.286 4.740 -0.000 0.000 0.284 29 N C -1.374 174.237 175.510 0.168 0.000 1.025 29 N CA -0.343 52.798 53.050 0.152 0.000 0.885 29 N CB 2.769 41.282 38.487 0.042 0.000 1.339 29 N HN 0.879 nan 8.380 nan 0.000 0.487 30 W N 1.193 122.424 121.300 -0.115 0.000 2.950 30 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 30 W C -0.979 175.476 176.519 -0.107 0.000 1.139 30 W CA -0.980 56.248 57.345 -0.195 0.000 1.188 30 W CB 1.218 30.436 29.460 -0.403 0.000 1.426 30 W HN 0.238 nan 8.180 nan 0.000 0.531 31 S N 2.514 118.253 115.700 0.065 0.000 2.677 31 S HA 0.268 4.738 4.470 -0.000 0.000 0.283 31 S C -0.249 174.379 174.600 0.047 0.000 1.159 31 S CA -0.613 57.577 58.200 -0.017 0.000 1.001 31 S CB 0.349 63.522 63.200 -0.045 0.000 1.032 31 S HN 0.861 nan 8.310 nan 0.000 0.487 32 N N 2.991 121.718 118.700 0.045 0.000 2.688 32 N HA -0.163 4.577 4.740 -0.000 0.000 0.258 32 N C -0.020 175.523 175.510 0.056 0.000 1.016 32 N CA 1.103 54.174 53.050 0.035 0.000 0.747 32 N CB -0.665 37.819 38.487 -0.005 0.000 0.895 32 N HN 0.837 nan 8.380 nan 0.000 0.543 33 T N -2.637 112.003 114.554 0.144 0.000 2.847 33 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 33 T C 1.380 176.106 174.700 0.044 0.000 0.984 33 T CA -0.186 61.993 62.100 0.132 0.000 0.988 33 T CB 1.868 70.910 68.868 0.291 0.000 1.040 33 T HN 0.228 nan 8.240 nan 0.000 0.528 34 G N 0.291 109.128 108.800 0.063 0.000 2.803 34 G HA2 0.187 4.147 3.960 -0.000 0.000 0.177 34 G HA3 0.187 4.147 3.960 -0.000 0.000 0.177 34 G C -0.124 174.965 174.900 0.316 0.000 1.629 34 G CA -0.780 44.386 45.100 0.110 0.000 1.077 34 G HN 0.949 nan 8.290 nan 0.000 0.556 35 N N -0.633 118.308 118.700 0.402 0.000 2.456 35 N HA 0.524 5.264 4.740 -0.000 0.000 0.288 35 N C -1.265 174.346 175.510 0.168 0.000 1.059 35 N CA -0.525 52.739 53.050 0.356 0.000 0.946 35 N CB 0.919 39.625 38.487 0.365 0.000 1.150 35 N HN 0.356 nan 8.380 nan 0.000 0.479 36 F N 0.456 120.436 119.950 0.048 0.000 2.654 36 F HA 0.652 5.179 4.527 -0.000 0.000 0.308 36 F C -1.882 173.953 175.800 0.059 0.000 1.108 36 F CA -0.895 57.077 58.000 -0.047 0.000 0.957 36 F CB 0.941 39.812 39.000 -0.216 0.000 1.309 36 F HN -0.001 nan 8.300 nan 0.000 0.446 37 V N 2.868 122.917 119.914 0.226 0.000 2.569 37 V HA 0.661 4.781 4.120 -0.000 0.000 0.301 37 V C -1.107 174.962 176.094 -0.042 0.000 1.044 37 V CA -0.692 61.566 62.300 -0.071 0.000 0.874 37 V CB 1.450 33.106 31.823 -0.279 0.000 1.002 37 V HN 0.845 nan 8.190 nan 0.000 0.424 38 V N 3.222 123.081 119.914 -0.092 0.000 2.656 38 V HA 1.040 5.160 4.120 -0.000 0.000 0.307 38 V C 0.412 176.247 176.094 -0.431 0.000 1.051 38 V CA 0.118 62.243 62.300 -0.292 0.000 0.893 38 V CB 1.856 33.616 31.823 -0.104 0.000 0.999 38 V HN 1.133 nan 8.190 nan 0.000 0.426 39 G N 3.435 111.794 108.800 -0.736 0.000 2.466 39 G HA2 0.564 4.524 3.960 -0.000 0.000 0.291 39 G HA3 0.564 4.524 3.960 -0.000 0.000 0.291 39 G C -1.949 172.667 174.900 -0.473 0.000 1.460 39 G CA -0.764 43.919 45.100 -0.695 0.000 0.791 39 G HN 0.515 nan 8.290 nan 0.000 0.505 40 K N -0.530 119.736 120.400 -0.223 0.000 2.318 40 K HA 0.807 5.127 4.320 -0.000 0.000 0.249 40 K C 0.192 176.733 176.600 -0.098 0.000 0.942 40 K CA -0.134 56.154 56.287 0.002 0.000 0.808 40 K CB 2.418 35.017 32.500 0.165 0.000 1.189 40 K HN 1.073 nan 8.250 nan 0.000 0.428 41 G N 1.199 109.853 108.800 -0.244 0.000 2.623 41 G HA2 0.203 4.163 3.960 -0.000 0.000 0.085 41 G HA3 0.203 4.163 3.960 -0.000 0.000 0.085 41 G C -1.807 172.671 174.900 -0.703 0.000 1.116 41 G CA -0.639 44.031 45.100 -0.717 0.000 1.200 41 G HN 0.458 nan 8.290 nan 0.000 0.556 42 W N 0.630 122.056 121.300 0.210 0.000 2.915 42 W HA 0.484 5.144 4.660 -0.000 0.000 0.337 42 W C 0.676 177.270 176.519 0.124 0.000 1.102 42 W CA -0.242 57.210 57.345 0.179 0.000 1.224 42 W CB 1.724 31.258 29.460 0.122 0.000 1.416 42 W HN 0.500 nan 8.180 nan 0.000 0.503 43 T N 1.185 115.946 114.554 0.345 0.000 2.746 43 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 43 T C 0.758 175.550 174.700 0.154 0.000 1.039 43 T CA 1.473 63.697 62.100 0.207 0.000 1.142 43 T CB -0.013 69.030 68.868 0.292 0.000 0.866 43 T HN 0.189 nan 8.240 nan 0.000 0.444 44 T N 2.175 116.855 114.554 0.211 0.000 2.770 44 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 44 T C 0.493 175.300 174.700 0.177 0.000 0.997 44 T CA -0.705 61.499 62.100 0.173 0.000 0.949 44 T CB 1.313 70.257 68.868 0.126 0.000 0.941 44 T HN 0.289 nan 8.240 nan 0.000 0.457 45 G N 1.636 110.586 108.800 0.249 0.000 2.634 45 G HA2 0.511 4.471 3.960 -0.000 0.000 0.255 45 G HA3 0.511 4.471 3.960 -0.000 0.000 0.255 45 G C -0.475 174.351 174.900 -0.124 0.000 1.205 45 G CA -0.410 44.846 45.100 0.260 0.000 0.884 45 G HN 0.701 nan 8.290 nan 0.000 0.549 46 S N -0.264 115.195 115.700 -0.403 0.000 2.537 46 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 46 S C -2.185 171.988 174.600 -0.712 0.000 1.142 46 S CA -1.048 56.639 58.200 -0.855 0.000 0.870 46 S CB 2.450 65.430 63.200 -0.367 0.000 1.112 46 S HN 0.307 nan 8.310 nan 0.000 0.466 47 P HA 0.135 nan 4.420 nan 0.000 0.242 47 P C 0.504 177.359 177.300 -0.742 0.000 1.197 47 P CA 0.567 63.258 63.100 -0.681 0.000 0.765 47 P CB -0.191 31.054 31.700 -0.758 0.000 0.936 48 F N -0.277 119.510 119.950 -0.272 0.000 2.695 48 F HA 0.250 4.777 4.527 0.000 0.000 0.303 48 F C 1.473 177.175 175.800 -0.164 0.000 1.091 48 F CA -0.580 57.297 58.000 -0.206 0.000 1.300 48 F CB -0.204 38.671 39.000 -0.208 0.000 1.071 48 F HN -0.219 nan 8.300 nan 0.000 0.578 49 R N 0.695 121.172 120.500 -0.039 0.000 2.491 49 R HA 0.221 4.561 4.340 -0.000 0.000 0.283 49 R C -0.437 175.819 176.300 -0.073 0.000 1.072 49 R CA 0.370 56.391 56.100 -0.132 0.000 1.048 49 R CB 0.386 30.540 30.300 -0.243 0.000 0.983 49 R HN -0.098 nan 8.270 nan 0.000 0.450 50 T N 6.030 120.514 114.554 -0.116 0.000 2.767 50 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 50 T C -0.392 174.244 174.700 -0.106 0.000 0.963 50 T CA -0.305 61.756 62.100 -0.066 0.000 1.019 50 T CB 0.342 69.185 68.868 -0.042 0.000 0.923 50 T HN 0.403 nan 8.240 nan 0.000 0.468 51 I N 4.424 124.983 120.570 -0.019 0.000 2.354 51 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 51 I C 0.112 176.228 176.117 -0.001 0.000 0.989 51 I CA -0.463 60.881 61.300 0.074 0.000 1.188 51 I CB 1.415 39.524 38.000 0.181 0.000 1.342 51 I HN 0.553 nan 8.210 nan 0.000 0.457 52 N N 5.839 124.415 118.700 -0.207 0.000 2.405 52 N HA 0.734 5.474 4.740 -0.000 0.000 0.299 52 N C -1.331 173.724 175.510 -0.758 0.000 1.075 52 N CA -0.677 51.954 53.050 -0.699 0.000 0.884 52 N CB 1.636 39.218 38.487 -1.507 0.000 1.194 52 N HN 0.572 nan 8.380 nan 0.000 0.491 53 Y N -1.330 118.521 120.300 -0.748 0.000 2.638 53 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 53 Y C -1.947 173.925 175.900 -0.046 0.000 1.155 53 Y CA -1.237 56.652 58.100 -0.351 0.000 1.046 53 Y CB 1.495 39.917 38.460 -0.062 0.000 1.303 53 Y HN 0.372 nan 8.280 nan 0.000 0.460 54 N N 1.457 120.348 118.700 0.319 0.000 2.480 54 N HA 0.534 5.274 4.740 -0.000 0.000 0.289 54 N C -1.829 173.865 175.510 0.306 0.000 1.073 54 N CA -0.177 53.023 53.050 0.249 0.000 0.885 54 N CB 2.092 40.791 38.487 0.353 0.000 1.421 54 N HN 1.103 nan 8.380 nan 0.000 0.503 55 A N 2.407 125.405 122.820 0.297 0.000 2.621 55 A HA 0.498 4.818 4.320 -0.000 0.000 0.329 55 A C 1.293 179.005 177.584 0.212 0.000 1.458 55 A CA -0.158 52.043 52.037 0.272 0.000 1.052 55 A CB -0.320 18.865 19.000 0.309 0.000 1.142 55 A HN 0.740 nan 8.150 nan 0.000 0.523 56 G N 1.126 110.026 108.800 0.167 0.000 2.443 56 G HA2 0.193 4.152 3.960 -0.000 0.000 0.219 56 G HA3 0.193 4.152 3.960 -0.000 0.000 0.219 56 G C 0.419 175.405 174.900 0.142 0.000 1.131 56 G CA 1.073 46.253 45.100 0.133 0.000 0.775 56 G HN 0.648 nan 8.290 nan 0.000 0.547 57 V N -0.136 119.884 119.914 0.176 0.000 2.577 57 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 57 V C -1.360 174.939 176.094 0.342 0.000 1.042 57 V CA -1.022 61.392 62.300 0.191 0.000 0.872 57 V CB 2.130 34.030 31.823 0.128 0.000 0.998 57 V HN 0.344 nan 8.190 nan 0.000 0.423 58 W N 6.000 127.363 121.300 0.105 0.000 2.517 58 W HA 0.703 5.363 4.660 -0.000 0.000 0.301 58 W C -0.684 175.903 176.519 0.113 0.000 1.002 58 W CA -0.703 56.728 57.345 0.142 0.000 1.415 58 W CB 1.738 31.283 29.460 0.142 0.000 1.275 58 W HN 0.640 nan 8.180 nan 0.000 0.413 59 A N 7.679 130.228 122.820 -0.452 0.000 3.308 59 A HA 0.348 4.668 4.320 -0.000 0.000 0.275 59 A C -2.677 174.578 177.584 -0.547 0.000 0.950 59 A CA -1.017 50.769 52.037 -0.419 0.000 0.987 59 A CB 0.234 19.102 19.000 -0.221 0.000 1.146 59 A HN 0.262 nan 8.150 nan 0.000 0.488 60 P HA 0.058 nan 4.420 nan 0.000 0.271 60 P C -0.691 176.463 177.300 -0.243 0.000 1.216 60 P CA 0.096 62.974 63.100 -0.371 0.000 0.776 60 P CB 0.656 32.212 31.700 -0.240 0.000 0.881 61 N N 1.739 120.317 118.700 -0.204 0.000 2.800 61 N HA 0.423 5.163 4.740 -0.000 0.000 0.240 61 N C 0.043 175.550 175.510 -0.005 0.000 1.096 61 N CA -0.181 52.797 53.050 -0.119 0.000 0.877 61 N CB 0.099 38.477 38.487 -0.183 0.000 1.138 61 N HN 0.715 nan 8.380 nan 0.000 0.509 62 G N 2.072 110.911 108.800 0.064 0.000 2.342 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 62 G C -1.037 173.987 174.900 0.207 0.000 1.243 62 G CA -0.935 44.241 45.100 0.126 0.000 1.083 62 G HN 0.521 nan 8.290 nan 0.000 0.500 63 N N 1.591 120.416 118.700 0.207 0.000 2.406 63 N HA 0.533 5.273 4.740 -0.000 0.000 0.265 63 N C 0.245 175.851 175.510 0.161 0.000 1.203 63 N CA 1.079 54.259 53.050 0.217 0.000 0.945 63 N CB 0.383 38.966 38.487 0.160 0.000 1.165 63 N HN 1.370 nan 8.380 nan 0.000 0.485 64 G N 2.236 111.182 108.800 0.244 0.000 2.667 64 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 64 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 64 G C -1.871 173.358 174.900 0.548 0.000 1.377 64 G CA -0.397 44.842 45.100 0.232 0.000 0.964 64 G HN 0.336 nan 8.290 nan 0.000 0.493 65 Y N 0.240 120.868 120.300 0.547 0.000 2.393 65 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 65 Y C -0.256 175.772 175.900 0.214 0.000 0.988 65 Y CA -1.778 56.596 58.100 0.455 0.000 1.078 65 Y CB 2.239 40.889 38.460 0.317 0.000 1.203 65 Y HN 0.440 nan 8.280 nan 0.000 0.453 66 L N 3.262 124.451 121.223 -0.055 0.000 2.264 66 L HA 0.724 5.064 4.340 -0.000 0.000 0.287 66 L C -0.314 176.483 176.870 -0.123 0.000 1.039 66 L CA 0.226 54.786 54.840 -0.467 0.000 0.829 66 L CB 0.717 42.027 42.059 -1.248 0.000 1.211 66 L HN 0.729 nan 8.230 nan 0.000 0.427 67 T N 4.456 118.995 114.554 -0.026 0.000 2.982 67 T HA 0.385 4.734 4.350 -0.000 0.000 0.321 67 T C -1.253 173.475 174.700 0.047 0.000 1.229 67 T CA -0.594 61.565 62.100 0.099 0.000 1.044 67 T CB 0.864 69.933 68.868 0.335 0.000 1.184 67 T HN 0.540 nan 8.240 nan 0.000 0.477 68 L N 4.731 125.974 121.223 0.033 0.000 2.456 68 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 68 L C -1.191 175.682 176.870 0.004 0.000 1.189 68 L CA 0.284 55.125 54.840 0.002 0.000 0.846 68 L CB 0.184 42.203 42.059 -0.065 0.000 1.111 68 L HN 0.738 nan 8.230 nan 0.000 0.475 69 Y N 4.041 124.176 120.300 -0.275 0.000 2.441 69 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 69 Y C -0.284 175.179 175.900 -0.729 0.000 1.061 69 Y CA -0.043 57.704 58.100 -0.589 0.000 1.032 69 Y CB 1.703 39.915 38.460 -0.414 0.000 1.266 69 Y HN 0.782 nan 8.280 nan 0.000 0.441 70 G N 2.403 109.981 108.800 -2.036 0.000 2.554 70 G HA2 0.463 4.423 3.960 -0.000 0.000 0.306 70 G HA3 0.463 4.423 3.960 -0.000 0.000 0.306 70 G C -2.533 171.130 174.900 -2.062 0.000 1.320 70 G CA -0.876 43.144 45.100 -1.801 0.000 0.800 70 G HN 0.535 nan 8.290 nan 0.000 0.481 71 W N -0.211 120.324 121.300 -1.275 0.000 3.033 71 W HA 0.639 5.299 4.660 -0.000 0.000 0.336 71 W C -0.015 176.131 176.519 -0.622 0.000 1.173 71 W CA -0.530 56.277 57.345 -0.897 0.000 1.185 71 W CB 2.324 31.258 29.460 -0.876 0.000 1.425 71 W HN 0.677 nan 8.180 nan 0.000 0.536 72 T N -0.640 113.710 114.554 -0.340 0.000 2.807 72 T HA 0.611 4.961 4.350 -0.000 0.000 0.279 72 T C -0.468 174.070 174.700 -0.270 0.000 0.993 72 T CA -0.980 60.837 62.100 -0.472 0.000 0.970 72 T CB 1.854 70.295 68.868 -0.712 0.000 0.950 72 T HN 0.488 nan 8.240 nan 0.000 0.441 73 R N 1.780 122.136 120.500 -0.240 0.000 2.531 73 R HA 0.479 4.819 4.340 -0.000 0.000 0.273 73 R C 0.718 176.924 176.300 -0.157 0.000 1.070 73 R CA 0.764 56.754 56.100 -0.184 0.000 1.112 73 R CB 0.512 30.711 30.300 -0.169 0.000 1.049 73 R HN 1.144 nan 8.270 nan 0.000 0.508 74 S N 0.438 116.068 115.700 -0.116 0.000 1.875 74 S HA -0.060 4.410 4.470 -0.000 0.000 0.246 74 S C -2.552 172.011 174.600 -0.063 0.000 1.388 74 S CA -0.141 58.011 58.200 -0.080 0.000 1.075 74 S CB -1.260 61.894 63.200 -0.077 0.000 1.379 74 S HN 0.656 nan 8.310 nan 0.000 0.641 75 P HA 0.625 nan 4.420 nan 0.000 0.284 75 P C -0.529 176.704 177.300 -0.111 0.000 1.287 75 P CA -0.837 62.216 63.100 -0.078 0.000 0.824 75 P CB 0.354 32.022 31.700 -0.053 0.000 1.180 76 L N 0.956 122.128 121.223 -0.085 0.000 2.565 76 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 76 L C -0.664 176.199 176.870 -0.012 0.000 1.137 76 L CA 0.701 55.499 54.840 -0.069 0.000 0.915 76 L CB -1.362 40.642 42.059 -0.092 0.000 1.232 76 L HN 0.159 nan 8.230 nan 0.000 0.473 77 I N 4.317 124.845 120.570 -0.070 0.000 2.582 77 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 77 I C -0.447 175.324 176.117 -0.577 0.000 1.066 77 I CA -0.669 60.454 61.300 -0.295 0.000 1.053 77 I CB 2.147 39.829 38.000 -0.529 0.000 1.241 77 I HN 0.499 nan 8.210 nan 0.000 0.421 78 E N 5.530 125.137 120.200 -0.988 0.000 2.175 78 E HA 0.429 4.778 4.350 -0.000 0.000 0.278 78 E C -1.782 174.152 176.600 -1.109 0.000 0.969 78 E CA -0.575 54.778 56.400 -1.745 0.000 0.796 78 E CB 1.303 29.915 29.700 -1.814 0.000 1.104 78 E HN 0.465 nan 8.360 nan 0.000 0.395 79 Y N 2.056 121.661 120.300 -1.159 0.000 2.570 79 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 79 Y C -1.793 173.665 175.900 -0.735 0.000 1.014 79 Y CA -1.198 56.472 58.100 -0.717 0.000 1.063 79 Y CB 0.949 39.261 38.460 -0.246 0.000 1.272 79 Y HN 0.334 nan 8.280 nan 0.000 0.477 80 Y N 0.601 120.852 120.300 -0.082 0.000 2.492 80 Y HA 0.642 5.192 4.550 -0.000 0.000 0.346 80 Y C -1.185 174.886 175.900 0.286 0.000 0.997 80 Y CA -1.436 56.648 58.100 -0.027 0.000 1.025 80 Y CB 2.672 40.936 38.460 -0.327 0.000 1.263 80 Y HN 0.572 nan 8.280 nan 0.000 0.454 81 V N 3.949 124.060 119.914 0.330 0.000 2.305 81 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 81 V C -0.731 175.517 176.094 0.257 0.000 1.020 81 V CA -0.848 61.559 62.300 0.177 0.000 0.811 81 V CB 1.067 32.746 31.823 -0.239 0.000 1.031 81 V HN 0.551 nan 8.190 nan 0.000 0.439 82 V N 3.993 124.137 119.914 0.383 0.000 2.408 82 V HA 0.261 4.381 4.120 -0.000 0.000 0.267 82 V C 0.744 177.102 176.094 0.440 0.000 1.047 82 V CA 0.061 62.578 62.300 0.362 0.000 0.937 82 V CB 1.302 33.288 31.823 0.272 0.000 0.999 82 V HN 0.778 nan 8.190 nan 0.000 0.472 83 D N 1.834 122.429 120.400 0.325 0.000 2.323 83 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 83 D C 0.912 177.328 176.300 0.192 0.000 0.973 83 D CA 0.859 55.034 54.000 0.292 0.000 0.890 83 D CB 0.830 41.779 40.800 0.248 0.000 1.011 83 D HN 0.554 nan 8.370 nan 0.000 0.499 84 S N -1.709 114.061 115.700 0.116 0.000 2.638 84 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 84 S C -1.909 172.924 174.600 0.388 0.000 1.157 84 S CA -0.882 57.297 58.200 -0.034 0.000 0.826 84 S CB 0.820 63.821 63.200 -0.332 0.000 1.139 84 S HN 0.197 nan 8.310 nan 0.000 0.474 85 W N -0.290 121.296 121.300 0.478 0.000 2.874 85 W HA 0.802 5.462 4.660 -0.000 0.000 0.403 85 W C 0.068 176.978 176.519 0.651 0.000 1.144 85 W CA -0.355 57.384 57.345 0.656 0.000 1.175 85 W CB -0.019 29.720 29.460 0.465 0.000 1.483 85 W HN 0.811 nan 8.180 nan 0.000 0.591 86 G N -0.133 109.106 108.800 0.733 0.000 3.198 86 G HA2 0.312 4.272 3.960 -0.000 0.000 0.203 86 G HA3 0.312 4.272 3.960 -0.000 0.000 0.203 86 G C 0.795 175.956 174.900 0.435 0.000 1.950 86 G CA 0.473 45.814 45.100 0.403 0.000 0.798 86 G HN 0.892 nan 8.290 nan 0.000 0.720 87 T N -2.941 111.838 114.554 0.375 0.000 3.088 87 T HA 0.168 4.518 4.350 -0.000 0.000 0.259 87 T C 0.081 175.041 174.700 0.433 0.000 1.122 87 T CA 0.490 62.792 62.100 0.336 0.000 1.095 87 T CB -0.131 68.871 68.868 0.223 0.000 0.930 87 T HN 0.207 nan 8.240 nan 0.000 0.508 88 Y N 1.600 122.113 120.300 0.355 0.000 2.338 88 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 88 Y C -0.388 175.521 175.900 0.015 0.000 0.968 88 Y CA -2.246 55.970 58.100 0.193 0.000 1.123 88 Y CB 1.402 39.962 38.460 0.165 0.000 1.165 88 Y HN -0.040 nan 8.280 nan 0.000 0.452 89 R N 8.096 128.044 120.500 -0.918 0.000 2.202 89 R HA 0.415 4.754 4.340 -0.000 0.000 0.334 89 R C -2.692 172.708 176.300 -1.499 0.000 1.036 89 R CA -1.955 53.273 56.100 -1.453 0.000 0.878 89 R CB 0.691 30.281 30.300 -1.183 0.000 1.067 89 R HN 0.431 nan 8.270 nan 0.000 0.457 90 P HA 0.071 nan 4.420 nan 0.000 0.276 90 P C -0.914 175.626 177.300 -1.267 0.000 1.243 90 P CA -0.012 62.334 63.100 -1.256 0.000 0.768 90 P CB 1.436 32.291 31.700 -1.407 0.000 0.856 91 T N 0.133 113.967 114.554 -1.200 0.000 2.864 91 T HA 0.872 5.222 4.350 -0.000 0.000 0.289 91 T C -0.007 173.996 174.700 -1.162 0.000 1.082 91 T CA -0.565 60.615 62.100 -1.533 0.000 1.009 91 T CB 2.090 70.265 68.868 -1.154 0.000 1.234 91 T HN 0.502 nan 8.240 nan 0.000 0.526 92 G N -0.163 107.980 108.800 -1.095 0.000 2.635 92 G HA2 0.493 4.453 3.960 -0.000 0.000 0.194 92 G HA3 0.493 4.453 3.960 -0.000 0.000 0.194 92 G C -0.973 173.864 174.900 -0.104 0.000 1.198 92 G CA -0.560 44.286 45.100 -0.423 0.000 0.972 92 G HN 0.850 nan 8.290 nan 0.000 0.520 93 T N 1.476 116.058 114.554 0.047 0.000 2.751 93 T HA 0.266 4.616 4.350 -0.000 0.000 0.290 93 T C -0.421 174.417 174.700 0.230 0.000 0.919 93 T CA 0.266 62.437 62.100 0.118 0.000 1.136 93 T CB -0.008 68.892 68.868 0.054 0.000 0.875 93 T HN 0.384 nan 8.240 nan 0.000 0.532 94 Y N 3.308 123.701 120.300 0.154 0.000 2.526 94 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 94 Y C 1.065 176.891 175.900 -0.125 0.000 1.156 94 Y CA 0.120 58.244 58.100 0.039 0.000 1.419 94 Y CB 0.666 39.154 38.460 0.046 0.000 1.250 94 Y HN 0.479 nan 8.280 nan 0.000 0.540 95 K N 3.214 123.034 120.400 -0.968 0.000 2.387 95 K HA 0.476 4.796 4.320 -0.000 0.000 0.197 95 K C 0.150 175.991 176.600 -1.265 0.000 1.127 95 K CA 0.615 56.372 56.287 -0.883 0.000 0.950 95 K CB 0.937 33.014 32.500 -0.704 0.000 1.017 95 K HN 0.938 nan 8.250 nan 0.000 0.519 96 G N -0.926 106.931 108.800 -1.571 0.000 2.333 96 G HA2 0.183 4.143 3.960 -0.000 0.000 0.288 96 G HA3 0.183 4.143 3.960 -0.000 0.000 0.288 96 G C -1.260 173.350 174.900 -0.485 0.000 1.286 96 G CA -0.321 44.240 45.100 -0.897 0.000 0.865 96 G HN 0.076 nan 8.290 nan 0.000 0.506 97 T N -2.928 111.579 114.554 -0.079 0.000 2.930 97 T HA 0.838 5.188 4.350 -0.000 0.000 0.290 97 T C -1.084 173.663 174.700 0.078 0.000 1.052 97 T CA -0.522 61.599 62.100 0.036 0.000 1.017 97 T CB 1.939 70.868 68.868 0.102 0.000 1.137 97 T HN 1.966 nan 8.240 nan 0.000 0.511 98 V N 0.492 120.469 119.914 0.105 0.000 2.851 98 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 98 V C -1.505 174.651 176.094 0.104 0.000 1.129 98 V CA -0.884 61.441 62.300 0.041 0.000 0.932 98 V CB 2.127 33.899 31.823 -0.086 0.000 1.024 98 V HN 1.016 nan 8.190 nan 0.000 0.426 99 K N 3.273 123.700 120.400 0.045 0.000 2.183 99 K HA 0.777 5.097 4.320 -0.000 0.000 0.274 99 K C -0.788 175.825 176.600 0.021 0.000 1.009 99 K CA -0.166 56.173 56.287 0.087 0.000 0.888 99 K CB 1.733 34.262 32.500 0.048 0.000 1.078 99 K HN 0.668 nan 8.250 nan 0.000 0.459 100 S N 2.144 117.920 115.700 0.127 0.000 2.548 100 S HA 0.124 4.594 4.470 -0.000 0.000 0.278 100 S C -1.414 173.312 174.600 0.211 0.000 1.150 100 S CA -0.698 57.536 58.200 0.056 0.000 0.907 100 S CB 0.715 63.793 63.200 -0.204 0.000 1.108 100 S HN 0.824 nan 8.310 nan 0.000 0.459 101 D N 2.773 123.249 120.400 0.126 0.000 2.708 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 101 D C 0.902 177.286 176.300 0.140 0.000 1.146 101 D CA 1.583 55.666 54.000 0.138 0.000 0.662 101 D CB -1.533 39.375 40.800 0.179 0.000 1.059 101 D HN 1.554 nan 8.370 nan 0.000 0.428 102 G N -1.210 107.655 108.800 0.108 0.000 2.148 102 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.254 102 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.254 102 G C 0.509 175.455 174.900 0.077 0.000 0.981 102 G CA 0.592 45.739 45.100 0.078 0.000 0.670 102 G HN 0.962 nan 8.290 nan 0.000 0.528 103 G N -1.600 107.272 108.800 0.121 0.000 2.569 103 G HA2 0.717 4.677 3.960 -0.000 0.000 0.300 103 G HA3 0.717 4.677 3.960 -0.000 0.000 0.300 103 G C -0.647 174.291 174.900 0.064 0.000 1.269 103 G CA 0.227 45.345 45.100 0.030 0.000 0.959 103 G HN 0.556 nan 8.290 nan 0.000 0.478 104 T N 0.665 115.197 114.554 -0.036 0.000 2.794 104 T HA 0.531 4.880 4.350 -0.000 0.000 0.280 104 T C -1.356 173.326 174.700 -0.031 0.000 0.987 104 T CA 0.061 62.195 62.100 0.056 0.000 0.993 104 T CB 0.807 69.708 68.868 0.055 0.000 0.939 104 T HN 0.308 nan 8.240 nan 0.000 0.449 105 Y N 1.242 121.622 120.300 0.133 0.000 2.393 105 Y HA 0.371 4.921 4.550 -0.000 0.000 0.341 105 Y C 0.469 176.425 175.900 0.092 0.000 0.988 105 Y CA -1.293 56.907 58.100 0.168 0.000 1.078 105 Y CB 1.143 39.772 38.460 0.282 0.000 1.203 105 Y HN 0.535 nan 8.280 nan 0.000 0.453 106 D N 2.999 123.504 120.400 0.174 0.000 2.313 106 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 106 D C -0.362 175.787 176.300 -0.252 0.000 1.094 106 D CA 0.126 54.087 54.000 -0.065 0.000 0.925 106 D CB 1.600 42.308 40.800 -0.153 0.000 1.188 106 D HN 0.396 nan 8.370 nan 0.000 0.430 107 I N 1.745 121.993 120.570 -0.538 0.000 2.378 107 I HA 0.270 4.439 4.170 -0.000 0.000 0.291 107 I C -0.860 174.813 176.117 -0.740 0.000 0.992 107 I CA -0.674 60.366 61.300 -0.434 0.000 1.154 107 I CB 0.783 38.618 38.000 -0.275 0.000 1.315 107 I HN 0.185 nan 8.210 nan 0.000 0.448 108 Y N 2.540 122.780 120.300 -0.099 0.000 2.581 108 Y HA 0.597 5.147 4.550 -0.000 0.000 0.345 108 Y C 0.263 176.144 175.900 -0.032 0.000 1.036 108 Y CA -1.064 56.968 58.100 -0.115 0.000 1.042 108 Y CB 2.191 40.542 38.460 -0.182 0.000 1.289 108 Y HN 0.498 nan 8.280 nan 0.000 0.471 109 T N -1.480 113.161 114.554 0.146 0.000 2.885 109 T HA 0.860 5.210 4.350 -0.000 0.000 0.285 109 T C -0.410 174.389 174.700 0.165 0.000 1.019 109 T CA -0.645 61.560 62.100 0.175 0.000 1.010 109 T CB 1.813 70.715 68.868 0.057 0.000 1.022 109 T HN 0.805 nan 8.240 nan 0.000 0.466 110 T N -1.273 113.410 114.554 0.214 0.000 2.816 110 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 110 T C -0.899 173.816 174.700 0.025 0.000 1.230 110 T CA -0.846 61.326 62.100 0.120 0.000 1.007 110 T CB 1.691 70.663 68.868 0.173 0.000 1.289 110 T HN 0.695 nan 8.240 nan 0.000 0.508 111 T N 1.594 116.097 114.554 -0.086 0.000 2.861 111 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 111 T C -0.693 173.698 174.700 -0.515 0.000 1.003 111 T CA -0.958 60.937 62.100 -0.342 0.000 0.977 111 T CB 1.343 69.976 68.868 -0.391 0.000 0.996 111 T HN 0.516 nan 8.240 nan 0.000 0.448 112 R N 1.853 121.864 120.500 -0.814 0.000 2.532 112 R HA 0.490 4.830 4.340 -0.000 0.000 0.295 112 R C -1.368 174.415 176.300 -0.862 0.000 0.968 112 R CA -0.628 55.001 56.100 -0.785 0.000 0.916 112 R CB 1.418 31.102 30.300 -1.027 0.000 1.124 112 R HN 0.622 nan 8.270 nan 0.000 0.463 113 Y N 0.559 120.729 120.300 -0.216 0.000 2.376 113 Y HA 0.165 4.715 4.550 -0.000 0.000 0.340 113 Y C 0.325 176.197 175.900 -0.047 0.000 0.965 113 Y CA -0.962 57.071 58.100 -0.113 0.000 1.078 113 Y CB 1.404 39.822 38.460 -0.070 0.000 1.193 113 Y HN 0.695 nan 8.280 nan 0.000 0.452 114 N N 0.614 119.394 118.700 0.134 0.000 2.714 114 N HA -0.159 4.581 4.740 -0.000 0.000 0.252 114 N C -0.964 174.620 175.510 0.125 0.000 1.014 114 N CA 0.752 53.875 53.050 0.122 0.000 0.735 114 N CB -0.580 37.972 38.487 0.110 0.000 0.924 114 N HN 0.653 nan 8.380 nan 0.000 0.540 115 A N -0.340 122.570 122.820 0.151 0.000 2.380 115 A HA 0.824 5.144 4.320 -0.000 0.000 0.315 115 A C -2.533 175.228 177.584 0.295 0.000 1.101 115 A CA -1.729 50.431 52.037 0.204 0.000 0.771 115 A CB 1.413 20.500 19.000 0.145 0.000 1.287 115 A HN -0.016 nan 8.150 nan 0.000 0.436 116 P HA 0.299 nan 4.420 nan 0.000 0.271 116 P C -0.079 177.218 177.300 -0.005 0.000 1.216 116 P CA 0.223 63.401 63.100 0.130 0.000 0.776 116 P CB 1.151 32.983 31.700 0.220 0.000 0.881 117 S N 1.655 117.211 115.700 -0.239 0.000 2.843 117 S HA 0.401 4.871 4.470 -0.000 0.000 0.301 117 S C 0.877 175.037 174.600 -0.733 0.000 1.206 117 S CA -0.740 57.086 58.200 -0.622 0.000 0.875 117 S CB 0.126 62.762 63.200 -0.938 0.000 1.248 117 S HN 0.381 nan 8.310 nan 0.000 0.555 118 I N -1.899 117.968 120.570 -1.170 0.000 3.646 118 I HA 0.410 4.580 4.170 -0.000 0.000 0.301 118 I C -0.031 175.747 176.117 -0.566 0.000 1.276 118 I CA 0.554 61.329 61.300 -0.875 0.000 1.254 118 I CB -0.446 36.858 38.000 -1.159 0.000 1.020 118 I HN 0.303 nan 8.210 nan 0.000 0.473 119 D N 1.265 121.371 120.400 -0.491 0.000 2.500 119 D HA 0.405 5.045 4.640 -0.000 0.000 0.217 119 D C 0.708 176.902 176.300 -0.177 0.000 1.159 119 D CA 0.578 54.402 54.000 -0.293 0.000 0.828 119 D CB 1.457 42.098 40.800 -0.265 0.000 1.039 119 D HN 0.538 nan 8.370 nan 0.000 0.512 120 G N 0.857 109.557 108.800 -0.167 0.000 2.353 120 G HA2 0.015 3.975 3.960 -0.000 0.000 0.308 120 G HA3 0.015 3.975 3.960 -0.000 0.000 0.308 120 G C -0.505 174.377 174.900 -0.029 0.000 1.418 120 G CA -0.307 44.749 45.100 -0.073 0.000 0.966 120 G HN -0.064 nan 8.290 nan 0.000 0.638 121 D N -0.819 119.597 120.400 0.028 0.000 2.310 121 D HA 0.031 4.671 4.640 -0.000 0.000 0.212 121 D C 1.149 177.509 176.300 0.101 0.000 0.965 121 D CA 0.742 54.792 54.000 0.084 0.000 0.879 121 D CB 0.315 41.178 40.800 0.105 0.000 0.921 121 D HN 0.409 nan 8.370 nan 0.000 0.510 122 R N 0.038 120.586 120.500 0.079 0.000 2.545 122 R HA 0.434 4.774 4.340 -0.000 0.000 0.289 122 R C -1.214 175.146 176.300 0.099 0.000 1.327 122 R CA -0.272 55.887 56.100 0.097 0.000 1.040 122 R CB 1.174 31.521 30.300 0.079 0.000 1.176 122 R HN 0.210 nan 8.270 nan 0.000 0.518 123 T N -1.664 112.983 114.554 0.156 0.000 2.864 123 T HA 0.520 4.870 4.350 -0.000 0.000 0.299 123 T C -0.490 174.363 174.700 0.256 0.000 1.166 123 T CA -0.743 61.469 62.100 0.187 0.000 1.007 123 T CB 2.209 71.171 68.868 0.156 0.000 1.219 123 T HN 0.117 nan 8.240 nan 0.000 0.506 124 T N 2.478 117.158 114.554 0.209 0.000 2.840 124 T HA 0.741 5.091 4.350 -0.000 0.000 0.287 124 T C -1.232 173.525 174.700 0.097 0.000 0.991 124 T CA -0.589 61.526 62.100 0.024 0.000 0.964 124 T CB 0.126 69.007 68.868 0.022 0.000 0.954 124 T HN 0.716 nan 8.240 nan 0.000 0.438 125 F N -0.786 119.079 119.950 -0.143 0.000 2.693 125 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 125 F C -0.436 175.265 175.800 -0.165 0.000 1.129 125 F CA -1.217 56.716 58.000 -0.111 0.000 0.948 125 F CB 0.590 39.588 39.000 -0.003 0.000 1.315 125 F HN 0.273 nan 8.300 nan 0.000 0.447 126 T N 1.413 115.970 114.554 0.005 0.000 2.913 126 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 126 T C -0.798 173.853 174.700 -0.081 0.000 1.008 126 T CA -0.574 61.481 62.100 -0.073 0.000 1.067 126 T CB 1.186 70.020 68.868 -0.056 0.000 0.996 126 T HN 0.613 nan 8.240 nan 0.000 0.513 127 Q N 0.851 120.610 119.800 -0.069 0.000 2.356 127 Q HA 0.455 4.794 4.340 -0.000 0.000 0.270 127 Q C -1.493 174.506 176.000 -0.002 0.000 1.058 127 Q CA -0.935 54.775 55.803 -0.154 0.000 0.802 127 Q CB 1.885 30.589 28.738 -0.055 0.000 1.303 127 Q HN 0.530 nan 8.270 nan 0.000 0.444 128 Y N 0.552 120.593 120.300 -0.432 0.000 2.409 128 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 128 Y C -0.861 174.685 175.900 -0.590 0.000 1.033 128 Y CA -1.710 56.043 58.100 -0.579 0.000 1.094 128 Y CB 1.086 38.934 38.460 -1.019 0.000 1.210 128 Y HN 0.574 nan 8.280 nan 0.000 0.456 129 W N 0.254 121.389 121.300 -0.275 0.000 2.998 129 W HA 0.628 5.288 4.660 0.000 0.000 0.335 129 W C -0.737 175.898 176.519 0.192 0.000 1.110 129 W CA -0.585 56.790 57.345 0.049 0.000 1.230 129 W CB 1.934 31.444 29.460 0.083 0.000 1.405 129 W HN 0.203 nan 8.180 nan 0.000 0.493 130 S N 1.725 117.856 115.700 0.719 0.000 2.437 130 S HA 0.730 5.200 4.470 -0.000 0.000 0.305 130 S C -0.882 174.067 174.600 0.582 0.000 1.109 130 S CA -0.694 57.878 58.200 0.620 0.000 1.099 130 S CB 1.227 64.746 63.200 0.532 0.000 1.004 130 S HN 0.217 nan 8.310 nan 0.000 0.475 131 V N 3.955 124.180 119.914 0.518 0.000 2.483 131 V HA 0.434 4.554 4.120 -0.000 0.000 0.297 131 V C 0.349 176.648 176.094 0.341 0.000 1.027 131 V CA -0.938 61.597 62.300 0.391 0.000 0.855 131 V CB 1.576 33.486 31.823 0.145 0.000 0.995 131 V HN 0.784 nan 8.190 nan 0.000 0.424 132 R N 2.292 122.956 120.500 0.273 0.000 2.698 132 R HA 0.075 4.415 4.340 -0.000 0.000 0.266 132 R C 1.200 177.585 176.300 0.142 0.000 1.026 132 R CA 0.275 56.300 56.100 -0.126 0.000 1.102 132 R CB 0.531 30.720 30.300 -0.186 0.000 0.978 132 R HN 0.754 nan 8.270 nan 0.000 0.436 133 Q N 0.323 120.156 119.800 0.055 0.000 2.172 133 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 133 Q C -0.137 176.014 176.000 0.251 0.000 0.964 133 Q CA 0.896 56.777 55.803 0.130 0.000 0.855 133 Q CB 0.430 29.211 28.738 0.071 0.000 0.918 133 Q HN 0.446 nan 8.270 nan 0.000 0.444 134 S N -0.091 115.740 115.700 0.218 0.000 2.548 134 S HA 0.319 4.789 4.470 -0.000 0.000 0.286 134 S C -0.973 173.646 174.600 0.033 0.000 1.098 134 S CA -0.884 57.419 58.200 0.172 0.000 0.930 134 S CB 1.907 65.144 63.200 0.062 0.000 1.070 134 S HN 0.038 nan 8.310 nan 0.000 0.480 135 K N 1.719 121.949 120.400 -0.283 0.000 2.472 135 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 135 K C 0.306 176.802 176.600 -0.172 0.000 1.028 135 K CA 0.212 56.205 56.287 -0.490 0.000 1.045 135 K CB 0.406 32.541 32.500 -0.609 0.000 0.902 135 K HN 0.387 nan 8.250 nan 0.000 0.478 136 R N 4.077 124.519 120.500 -0.097 0.000 2.442 136 R HA 0.072 4.412 4.340 -0.000 0.000 0.291 136 R C -2.176 174.121 176.300 -0.005 0.000 1.069 136 R CA -1.478 54.614 56.100 -0.014 0.000 1.022 136 R CB 0.316 30.653 30.300 0.061 0.000 0.976 136 R HN 0.322 nan 8.270 nan 0.000 0.443 137 P HA -0.042 nan 4.420 nan 0.000 0.265 137 P C -0.855 176.475 177.300 0.049 0.000 1.187 137 P CA 0.289 63.406 63.100 0.029 0.000 0.766 137 P CB 0.741 32.455 31.700 0.024 0.000 0.820 138 T N -1.283 113.319 114.554 0.081 0.000 2.932 138 T HA 0.641 4.990 4.350 -0.000 0.000 0.289 138 T C 0.819 175.581 174.700 0.103 0.000 1.039 138 T CA -0.044 62.122 62.100 0.111 0.000 1.024 138 T CB 1.882 70.861 68.868 0.185 0.000 1.090 138 T HN 0.669 nan 8.240 nan 0.000 0.496 139 G N 0.780 109.643 108.800 0.105 0.000 2.278 139 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.210 139 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.210 139 G C 0.188 175.132 174.900 0.074 0.000 1.000 139 G CA 0.074 45.230 45.100 0.094 0.000 0.635 139 G HN 1.022 nan 8.290 nan 0.000 0.495 140 S N 0.751 116.481 115.700 0.050 0.000 2.718 140 S HA 0.646 5.116 4.470 -0.000 0.000 0.300 140 S C -0.065 174.549 174.600 0.023 0.000 1.117 140 S CA -0.728 57.498 58.200 0.044 0.000 1.002 140 S CB 1.093 64.312 63.200 0.031 0.000 1.092 140 S HN 0.371 nan 8.310 nan 0.000 0.542 141 N N 1.716 120.460 118.700 0.074 0.000 2.454 141 N HA 0.432 5.171 4.740 -0.000 0.000 0.260 141 N C -0.490 174.963 175.510 -0.095 0.000 1.218 141 N CA 0.132 53.238 53.050 0.093 0.000 0.904 141 N CB 0.457 39.110 38.487 0.278 0.000 1.065 141 N HN 0.696 nan 8.380 nan 0.000 0.462 142 A N 1.433 124.045 122.820 -0.346 0.000 2.435 142 A HA 0.756 5.076 4.320 -0.000 0.000 0.304 142 A C -0.426 176.931 177.584 -0.379 0.000 1.064 142 A CA -0.618 51.166 52.037 -0.423 0.000 0.727 142 A CB 1.295 19.842 19.000 -0.755 0.000 1.284 142 A HN 0.466 nan 8.150 nan 0.000 0.415 143 T N 1.596 116.068 114.554 -0.137 0.000 2.863 143 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 143 T C -0.606 174.153 174.700 0.099 0.000 1.009 143 T CA -0.063 62.015 62.100 -0.037 0.000 0.989 143 T CB 0.872 69.729 68.868 -0.017 0.000 1.004 143 T HN 0.437 nan 8.240 nan 0.000 0.455 144 I N 2.535 123.186 120.570 0.134 0.000 2.382 144 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 144 I C 0.204 176.393 176.117 0.120 0.000 1.007 144 I CA -0.603 60.795 61.300 0.163 0.000 1.142 144 I CB 1.598 39.694 38.000 0.160 0.000 1.289 144 I HN 0.541 nan 8.210 nan 0.000 0.453 145 T N 6.801 121.424 114.554 0.114 0.000 3.176 145 T HA 0.060 4.410 4.350 -0.000 0.000 0.301 145 T C 0.921 175.677 174.700 0.094 0.000 1.115 145 T CA -0.189 61.947 62.100 0.060 0.000 1.027 145 T CB -0.213 68.656 68.868 0.002 0.000 1.063 145 T HN 0.407 nan 8.240 nan 0.000 0.669 146 F N 3.383 123.283 119.950 -0.083 0.000 2.202 146 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 146 F C 2.446 178.093 175.800 -0.255 0.000 1.082 146 F CA 1.467 59.380 58.000 -0.146 0.000 1.313 146 F CB -0.578 38.318 39.000 -0.174 0.000 1.024 146 F HN 0.556 nan 8.300 nan 0.000 0.495 147 S N -0.188 115.313 115.700 -0.332 0.000 2.387 147 S HA -0.308 4.162 4.470 -0.000 0.000 0.230 147 S C 1.852 176.167 174.600 -0.476 0.000 1.035 147 S CA 1.723 59.630 58.200 -0.488 0.000 1.014 147 S CB -1.384 61.623 63.200 -0.321 0.000 0.836 147 S HN 0.653 nan 8.310 nan 0.000 0.466 148 N N 0.866 119.342 118.700 -0.374 0.000 2.149 148 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 148 N C 1.892 177.029 175.510 -0.621 0.000 1.019 148 N CA 1.501 54.295 53.050 -0.427 0.000 0.857 148 N CB -0.251 37.997 38.487 -0.398 0.000 0.997 148 N HN 0.557 nan 8.380 nan 0.000 0.426 149 H N 0.044 118.728 119.070 -0.642 0.000 2.343 149 H HA 0.011 4.566 4.556 -0.000 0.000 0.303 149 H C 2.336 176.833 175.328 -1.384 0.000 1.068 149 H CA 0.936 56.382 56.048 -1.003 0.000 1.359 149 H CB -0.255 28.896 29.762 -1.018 0.000 1.402 149 H HN 0.051 nan 8.280 nan 0.000 0.515 150 V N 2.187 121.371 119.914 -1.217 0.000 2.332 150 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 150 V C 2.041 177.850 176.094 -0.474 0.000 1.055 150 V CA 1.757 63.512 62.300 -0.908 0.000 1.038 150 V CB -0.367 30.908 31.823 -0.914 0.000 0.651 150 V HN 0.446 nan 8.190 nan 0.000 0.450 151 N N 0.371 118.799 118.700 -0.455 0.000 2.216 151 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 151 N C 1.868 177.246 175.510 -0.220 0.000 1.017 151 N CA 1.508 54.385 53.050 -0.288 0.000 0.861 151 N CB -0.415 37.911 38.487 -0.269 0.000 0.986 151 N HN 0.493 nan 8.380 nan 0.000 0.428 152 A N 0.656 123.321 122.820 -0.258 0.000 1.898 152 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 152 A C 1.801 179.430 177.584 0.074 0.000 1.181 152 A CA 0.812 52.777 52.037 -0.120 0.000 0.620 152 A CB -0.798 18.131 19.000 -0.118 0.000 0.819 152 A HN 0.271 nan 8.150 nan 0.000 0.442 153 W N 0.453 121.694 121.300 -0.099 0.000 2.338 153 W HA -0.134 4.526 4.660 0.000 0.000 0.304 153 W C 2.241 178.680 176.519 -0.133 0.000 1.212 153 W CA 1.163 58.441 57.345 -0.112 0.000 1.264 153 W CB -0.999 28.359 29.460 -0.170 0.000 1.142 153 W HN 0.416 nan 8.180 nan 0.000 0.512 154 K N 0.862 121.297 120.400 0.058 0.000 2.044 154 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 154 K C 2.195 178.753 176.600 -0.070 0.000 1.049 154 K CA 2.467 58.741 56.287 -0.020 0.000 0.927 154 K CB -0.474 31.985 32.500 -0.068 0.000 0.713 154 K HN 0.089 nan 8.250 nan 0.000 0.443 155 S N -0.822 114.795 115.700 -0.139 0.000 2.500 155 S HA -0.141 4.329 4.470 -0.000 0.000 0.239 155 S C 0.900 175.282 174.600 -0.362 0.000 0.989 155 S CA 1.041 59.087 58.200 -0.257 0.000 0.951 155 S CB -0.416 62.586 63.200 -0.330 0.000 0.759 155 S HN 0.487 nan 8.310 nan 0.000 0.523 156 H N -0.028 119.000 119.070 -0.071 0.000 2.592 156 H HA 0.453 5.008 4.556 -0.000 0.000 0.279 156 H C 1.388 176.647 175.328 -0.116 0.000 1.089 156 H CA -0.005 55.983 56.048 -0.101 0.000 1.150 156 H CB 0.554 30.236 29.762 -0.134 0.000 1.575 156 H HN 0.477 nan 8.280 nan 0.000 0.547 157 G N 1.193 109.983 108.800 -0.017 0.000 2.143 157 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 157 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 157 G C 0.129 174.978 174.900 -0.085 0.000 0.991 157 G CA 0.030 45.108 45.100 -0.036 0.000 0.689 157 G HN 0.289 nan 8.290 nan 0.000 0.522 158 M N 1.007 120.515 119.600 -0.154 0.000 2.080 158 M HA 0.375 4.855 4.480 -0.000 0.000 0.350 158 M C -0.238 176.025 176.300 -0.061 0.000 1.143 158 M CA -0.279 54.771 55.300 -0.417 0.000 1.064 158 M CB 0.716 32.772 32.600 -0.907 0.000 1.429 158 M HN 0.213 nan 8.290 nan 0.000 0.418 159 N N 2.294 121.094 118.700 0.166 0.000 2.372 159 N HA 0.413 5.153 4.740 -0.000 0.000 0.291 159 N C 0.223 175.893 175.510 0.267 0.000 1.024 159 N CA -0.560 52.614 53.050 0.207 0.000 0.873 159 N CB 2.130 40.678 38.487 0.102 0.000 1.206 159 N HN 0.570 nan 8.380 nan 0.000 0.486 160 L N 1.454 122.780 121.223 0.173 0.000 2.307 160 L HA 0.305 4.645 4.340 -0.000 0.000 0.211 160 L C 1.285 178.079 176.870 -0.126 0.000 1.099 160 L CA 0.421 55.251 54.840 -0.017 0.000 0.816 160 L CB -0.536 41.472 42.059 -0.085 0.000 0.952 160 L HN 0.852 nan 8.230 nan 0.000 0.455 161 G N -0.599 108.183 108.800 -0.031 0.000 2.642 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.231 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.231 161 G C 0.403 175.272 174.900 -0.051 0.000 1.338 161 G CA -0.086 44.987 45.100 -0.044 0.000 0.883 161 G HN 0.063 nan 8.290 nan 0.000 0.570 162 S N 0.004 115.675 115.700 -0.049 0.000 2.641 162 S HA 0.199 4.669 4.470 -0.000 0.000 0.239 162 S C 0.745 175.423 174.600 0.129 0.000 1.081 162 S CA 0.132 58.380 58.200 0.080 0.000 0.904 162 S CB 0.103 63.338 63.200 0.059 0.000 0.803 162 S HN 0.605 nan 8.310 nan 0.000 0.510 163 N N 1.346 120.046 118.700 0.000 0.000 2.420 163 N HA 0.184 4.924 4.740 -0.000 0.000 0.249 163 N C -1.706 173.788 175.510 -0.027 0.000 1.033 163 N CA -0.028 53.049 53.050 0.045 0.000 0.944 163 N CB 0.613 39.094 38.487 -0.010 0.000 1.113 163 N HN 0.271 nan 8.380 nan 0.000 0.502 164 W N 2.037 123.331 121.300 -0.010 0.000 2.335 164 W HA 0.426 5.086 4.660 0.000 0.000 0.306 164 W C 0.859 177.344 176.519 -0.056 0.000 1.216 164 W CA -0.308 57.030 57.345 -0.011 0.000 1.237 164 W CB 0.439 29.914 29.460 0.026 0.000 1.243 164 W HN 0.462 nan 8.180 nan 0.000 0.493 165 A N 4.245 127.055 122.820 -0.017 0.000 2.599 165 A HA 0.497 4.817 4.320 -0.000 0.000 0.257 165 A C -0.535 176.968 177.584 -0.135 0.000 1.641 165 A CA -0.293 51.651 52.037 -0.155 0.000 0.842 165 A CB -0.509 18.237 19.000 -0.424 0.000 1.599 165 A HN 0.610 nan 8.150 nan 0.000 0.585 166 Y N -1.798 118.365 120.300 -0.228 0.000 2.296 166 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 166 Y C 0.152 175.967 175.900 -0.141 0.000 1.292 166 Y CA -0.391 57.486 58.100 -0.371 0.000 1.490 166 Y CB 0.399 38.181 38.460 -1.130 0.000 1.359 166 Y HN 0.660 nan 8.280 nan 0.000 0.599 167 Q N 2.136 122.045 119.800 0.182 0.000 2.309 167 Q HA 0.592 4.932 4.340 -0.000 0.000 0.254 167 Q C -2.082 174.101 176.000 0.305 0.000 0.938 167 Q CA -0.768 55.151 55.803 0.194 0.000 0.789 167 Q CB 1.894 30.803 28.738 0.286 0.000 1.313 167 Q HN 0.924 nan 8.270 nan 0.000 0.438 168 V N 0.787 120.836 119.914 0.224 0.000 3.102 168 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 168 V C -0.932 175.241 176.094 0.131 0.000 1.135 168 V CA -1.200 61.208 62.300 0.180 0.000 1.022 168 V CB 2.083 34.001 31.823 0.159 0.000 1.056 168 V HN 0.864 nan 8.190 nan 0.000 0.436 169 M N 3.328 122.989 119.600 0.101 0.000 2.063 169 M HA 0.834 5.314 4.480 -0.000 0.000 0.348 169 M C -0.218 176.147 176.300 0.109 0.000 1.180 169 M CA -0.277 55.058 55.300 0.059 0.000 1.059 169 M CB 0.018 32.638 32.600 0.033 0.000 1.544 169 M HN 1.292 nan 8.290 nan 0.000 0.447 170 A N 3.169 126.031 122.820 0.070 0.000 2.384 170 A HA 0.869 5.189 4.320 -0.000 0.000 0.312 170 A C -0.647 177.021 177.584 0.139 0.000 1.113 170 A CA -0.688 51.392 52.037 0.073 0.000 0.779 170 A CB 1.118 20.083 19.000 -0.058 0.000 1.307 170 A HN 0.658 nan 8.150 nan 0.000 0.436 171 T N 1.622 116.301 114.554 0.209 0.000 2.743 171 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 171 T C -0.329 174.331 174.700 -0.067 0.000 0.972 171 T CA -0.095 62.144 62.100 0.231 0.000 0.967 171 T CB 0.581 69.707 68.868 0.429 0.000 0.926 171 T HN 0.669 nan 8.240 nan 0.000 0.459 172 E N 2.342 122.447 120.200 -0.158 0.000 2.179 172 E HA 0.659 5.009 4.350 -0.000 0.000 0.275 172 E C -0.310 175.791 176.600 -0.832 0.000 0.945 172 E CA -0.785 55.302 56.400 -0.521 0.000 0.792 172 E CB 1.139 30.735 29.700 -0.172 0.000 1.125 172 E HN 0.736 nan 8.360 nan 0.000 0.397 173 G N 2.148 110.018 108.800 -1.551 0.000 2.605 173 G HA2 0.485 4.445 3.960 -0.000 0.000 0.296 173 G HA3 0.485 4.445 3.960 -0.000 0.000 0.296 173 G C -2.138 172.517 174.900 -0.409 0.000 1.304 173 G CA -0.474 44.053 45.100 -0.956 0.000 0.941 173 G HN 0.418 nan 8.290 nan 0.000 0.475 174 Y N -0.152 120.020 120.300 -0.213 0.000 2.441 174 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 174 Y C 0.299 176.231 175.900 0.053 0.000 1.061 174 Y CA -0.695 57.372 58.100 -0.054 0.000 1.032 174 Y CB 1.675 40.091 38.460 -0.072 0.000 1.266 174 Y HN 0.814 nan 8.280 nan 0.000 0.441 175 Q N 2.617 122.174 119.800 -0.406 0.000 2.451 175 Q HA -0.176 4.164 4.340 -0.000 0.000 0.305 175 Q C -0.668 175.313 176.000 -0.032 0.000 1.345 175 Q CA 1.361 56.972 55.803 -0.320 0.000 0.854 175 Q CB -1.404 27.033 28.738 -0.502 0.000 1.162 175 Q HN 0.692 nan 8.270 nan 0.000 0.440 176 S N -2.693 113.096 115.700 0.148 0.000 2.688 176 S HA 0.819 5.289 4.470 -0.000 0.000 0.275 176 S C -0.622 174.166 174.600 0.312 0.000 1.175 176 S CA -0.731 57.617 58.200 0.246 0.000 0.818 176 S CB 2.601 66.031 63.200 0.383 0.000 1.157 176 S HN 0.079 nan 8.310 nan 0.000 0.482 177 S N -1.114 114.601 115.700 0.026 0.000 2.634 177 S HA 1.043 5.513 4.470 -0.000 0.000 0.296 177 S C 0.049 173.977 174.600 -1.119 0.000 1.104 177 S CA -0.158 57.770 58.200 -0.454 0.000 0.920 177 S CB 1.459 64.485 63.200 -0.290 0.000 1.111 177 S HN 1.676 nan 8.310 nan 0.000 0.493 178 G N 0.309 108.024 108.800 -1.809 0.000 2.317 178 G HA2 0.490 4.450 3.960 -0.000 0.000 0.293 178 G HA3 0.490 4.450 3.960 -0.000 0.000 0.293 178 G C -1.797 172.242 174.900 -1.434 0.000 1.287 178 G CA -0.536 43.527 45.100 -1.729 0.000 0.850 178 G HN 0.705 nan 8.290 nan 0.000 0.515 179 S N -0.774 114.417 115.700 -0.848 0.000 2.540 179 S HA 0.886 5.356 4.470 -0.000 0.000 0.275 179 S C -0.356 174.293 174.600 0.082 0.000 1.123 179 S CA 0.031 58.095 58.200 -0.226 0.000 0.907 179 S CB 1.724 64.837 63.200 -0.144 0.000 1.081 179 S HN 1.777 nan 8.310 nan 0.000 0.476 180 S N 2.096 118.017 115.700 0.368 0.000 2.588 180 S HA 0.733 5.203 4.470 -0.000 0.000 0.275 180 S C -1.553 173.203 174.600 0.259 0.000 1.130 180 S CA -0.836 57.614 58.200 0.418 0.000 0.855 180 S CB 1.915 65.543 63.200 0.713 0.000 1.116 180 S HN 0.588 nan 8.310 nan 0.000 0.472 181 N N 0.881 119.685 118.700 0.173 0.000 2.478 181 N HA 0.531 5.271 4.740 -0.000 0.000 0.291 181 N C -2.010 173.477 175.510 -0.038 0.000 1.090 181 N CA -0.267 52.796 53.050 0.023 0.000 0.911 181 N CB 2.139 40.665 38.487 0.064 0.000 1.546 181 N HN 0.623 nan 8.380 nan 0.000 0.500 182 V N 1.861 121.591 119.914 -0.307 0.000 2.760 182 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 182 V C -0.219 175.816 176.094 -0.098 0.000 1.077 182 V CA -0.614 61.562 62.300 -0.208 0.000 0.910 182 V CB 2.014 33.645 31.823 -0.319 0.000 1.008 182 V HN 0.611 nan 8.190 nan 0.000 0.424 183 T N 3.573 118.239 114.554 0.186 0.000 2.797 183 T HA 0.696 5.046 4.350 -0.000 0.000 0.279 183 T C -0.432 174.582 174.700 0.524 0.000 0.991 183 T CA -0.433 61.866 62.100 0.332 0.000 0.979 183 T CB 1.655 70.712 68.868 0.315 0.000 0.943 183 T HN 0.423 nan 8.240 nan 0.000 0.444 184 V N 3.913 124.124 119.914 0.494 0.000 2.628 184 V HA 0.867 4.987 4.120 -0.000 0.000 0.306 184 V C -0.685 175.753 176.094 0.572 0.000 1.045 184 V CA -0.943 61.610 62.300 0.421 0.000 0.905 184 V CB 1.366 33.323 31.823 0.223 0.000 0.997 184 V HN 1.081 nan 8.190 nan 0.000 0.436 185 W N 0.000 121.480 121.300 0.300 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 185 W CA 0.000 57.560 57.345 0.359 0.000 1.226 185 W CB 0.000 29.598 29.460 0.229 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535