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_C 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 0.000 177.859 177.584 0.459 0.000 1.274 1 A CA 0.000 52.287 52.037 0.416 0.000 0.836 1 A CB 0.000 19.252 19.000 0.420 0.000 0.831 2 S N 0.707 116.612 115.700 0.342 0.000 2.585 2 S HA 0.613 5.083 4.470 0.000 0.000 0.273 2 S C 0.525 175.298 174.600 0.289 0.000 1.339 2 S CA 0.489 58.846 58.200 0.261 0.000 1.028 2 S CB 0.597 63.899 63.200 0.170 0.000 0.906 2 S HN 1.930 nan 8.310 nan 0.000 0.528 3 T N -1.123 113.464 114.554 0.057 0.000 2.918 3 T HA 0.534 4.885 4.350 0.000 0.000 0.283 3 T C -0.086 174.564 174.700 -0.084 0.000 1.001 3 T CA -0.379 61.558 62.100 -0.272 0.000 1.041 3 T CB 1.215 69.859 68.868 -0.375 0.000 1.028 3 T HN 0.792 nan 8.240 nan 0.000 0.511 4 D N -1.153 119.193 120.400 -0.090 0.000 2.562 4 D HA 0.086 4.727 4.640 0.000 0.000 0.246 4 D C -0.615 175.784 176.300 0.165 0.000 1.347 4 D CA -0.305 53.746 54.000 0.084 0.000 0.800 4 D CB -0.278 40.623 40.800 0.169 0.000 1.111 4 D HN 0.549 nan 8.370 nan 0.000 0.508 5 Y N 0.728 120.995 120.300 -0.056 0.000 2.457 5 Y HA 0.471 5.021 4.550 0.000 0.000 0.343 5 Y C -1.954 173.973 175.900 0.046 0.000 0.994 5 Y CA -1.465 56.633 58.100 -0.002 0.000 1.031 5 Y CB 1.832 40.295 38.460 0.005 0.000 1.246 5 Y HN 0.079 nan 8.280 nan 0.000 0.449 6 W N 8.716 129.452 121.300 -0.940 0.000 2.471 6 W HA 0.473 5.133 4.660 0.000 0.000 0.318 6 W C -1.661 174.167 176.519 -1.152 0.000 1.034 6 W CA -0.853 56.019 57.345 -0.789 0.000 1.224 6 W CB 1.840 31.035 29.460 -0.443 0.000 1.335 6 W HN 0.677 nan 8.180 nan 0.000 0.452 7 Q N 5.253 124.316 119.800 -1.228 0.000 2.290 7 Q HA 0.243 4.583 4.340 0.000 0.000 0.259 7 Q C -1.456 173.792 176.000 -1.253 0.000 0.941 7 Q CA 0.021 55.180 55.803 -1.073 0.000 0.912 7 Q CB 1.101 29.483 28.738 -0.594 0.000 1.244 7 Q HN 0.593 nan 8.270 nan 0.000 0.441 8 N N 4.431 122.591 118.700 -0.900 0.000 2.732 8 N HA 0.234 4.974 4.740 0.000 0.000 0.247 8 N C -2.147 173.229 175.510 -0.223 0.000 1.305 8 N CA -0.370 52.273 53.050 -0.679 0.000 0.762 8 N CB 0.435 38.428 38.487 -0.823 0.000 1.361 8 N HN 0.622 nan 8.380 nan 0.000 0.545 9 W N 3.381 124.532 121.300 -0.249 0.000 2.632 9 W HA 0.574 5.234 4.660 0.000 0.000 0.328 9 W C -0.974 175.537 176.519 -0.015 0.000 1.044 9 W CA -0.284 56.996 57.345 -0.108 0.000 1.225 9 W CB 1.842 31.265 29.460 -0.062 0.000 1.396 9 W HN 0.115 nan 8.180 nan 0.000 0.499 10 T N 3.325 117.255 114.554 -1.041 0.000 2.900 10 T HA 0.168 4.518 4.350 0.000 0.000 0.303 10 T C 0.171 173.985 174.700 -1.477 0.000 1.142 10 T CA -0.294 61.147 62.100 -1.098 0.000 1.007 10 T CB 1.206 69.800 68.868 -0.456 0.000 1.156 10 T HN 0.538 nan 8.240 nan 0.000 0.490 11 D N 1.054 120.799 120.400 -1.092 0.000 2.349 11 D HA 0.257 4.897 4.640 0.000 0.000 0.224 11 D C 1.515 177.657 176.300 -0.263 0.000 1.029 11 D CA 0.911 54.595 54.000 -0.526 0.000 0.879 11 D CB -0.280 40.444 40.800 -0.127 0.000 0.906 11 D HN 1.110 nan 8.370 nan 0.000 0.528 12 G N -0.966 107.667 108.800 -0.278 0.000 2.194 12 G HA2 -0.150 3.811 3.960 0.000 0.000 0.236 12 G HA3 -0.150 3.811 3.960 0.000 0.000 0.236 12 G C 0.640 175.477 174.900 -0.105 0.000 0.987 12 G CA -0.119 44.883 45.100 -0.163 0.000 0.635 12 G HN 0.774 nan 8.290 nan 0.000 0.520 13 G N 0.172 108.920 108.800 -0.087 0.000 2.406 13 G HA2 0.635 4.595 3.960 0.000 0.000 0.251 13 G HA3 0.635 4.595 3.960 0.000 0.000 0.251 13 G C 1.320 176.193 174.900 -0.045 0.000 1.271 13 G CA 1.449 46.520 45.100 -0.048 0.000 0.859 13 G HN 1.832 nan 8.290 nan 0.000 0.540 14 G N 1.001 109.780 108.800 -0.035 0.000 2.574 14 G HA2 -0.247 3.713 3.960 0.000 0.000 0.282 14 G HA3 -0.247 3.713 3.960 0.000 0.000 0.282 14 G C -0.028 174.844 174.900 -0.048 0.000 1.257 14 G CA 0.434 45.518 45.100 -0.028 0.000 0.956 14 G HN 1.060 nan 8.290 nan 0.000 0.560 15 I N -0.029 120.515 120.570 -0.043 0.000 2.436 15 I HA 0.502 4.672 4.170 0.000 0.000 0.289 15 I C -0.257 175.801 176.117 -0.098 0.000 1.010 15 I CA -0.798 60.464 61.300 -0.063 0.000 1.098 15 I CB 2.202 40.177 38.000 -0.042 0.000 1.266 15 I HN 0.345 nan 8.210 nan 0.000 0.434 16 V N 5.707 125.522 119.914 -0.164 0.000 2.305 16 V HA 0.322 4.442 4.120 0.000 0.000 0.275 16 V C -0.440 175.577 176.094 -0.128 0.000 1.020 16 V CA -0.767 61.370 62.300 -0.271 0.000 0.811 16 V CB 1.044 32.556 31.823 -0.519 0.000 1.031 16 V HN 0.592 nan 8.190 nan 0.000 0.439 17 N N 4.299 122.974 118.700 -0.042 0.000 2.521 17 N HA 0.534 5.275 4.740 0.000 0.000 0.236 17 N C 0.032 175.593 175.510 0.084 0.000 1.067 17 N CA 0.060 53.121 53.050 0.018 0.000 0.939 17 N CB 1.814 40.315 38.487 0.023 0.000 1.201 17 N HN 0.782 nan 8.380 nan 0.000 0.511 18 A N 1.884 124.776 122.820 0.120 0.000 2.292 18 A HA 0.606 4.927 4.320 0.000 0.000 0.319 18 A C -0.177 177.587 177.584 0.299 0.000 1.206 18 A CA -0.574 51.625 52.037 0.270 0.000 0.835 18 A CB 0.849 20.033 19.000 0.307 0.000 1.164 18 A HN 0.314 nan 8.150 nan 0.000 0.505 19 V N 3.434 123.518 119.914 0.283 0.000 2.409 19 V HA 0.244 4.365 4.120 0.000 0.000 0.291 19 V C -0.045 175.979 176.094 -0.116 0.000 1.020 19 V CA -0.918 61.433 62.300 0.084 0.000 0.848 19 V CB 1.582 33.439 31.823 0.056 0.000 0.990 19 V HN 0.898 nan 8.190 nan 0.000 0.430 20 N N 4.064 122.460 118.700 -0.507 0.000 2.448 20 N HA 0.276 5.017 4.740 0.000 0.000 0.250 20 N C 0.331 175.585 175.510 -0.427 0.000 1.136 20 N CA 0.296 52.775 53.050 -0.953 0.000 0.953 20 N CB 1.353 38.992 38.487 -1.414 0.000 1.251 20 N HN 0.810 nan 8.380 nan 0.000 0.502 21 G N 1.406 110.061 108.800 -0.241 0.000 2.509 21 G HA2 0.365 4.325 3.960 0.000 0.000 0.269 21 G HA3 0.365 4.325 3.960 0.000 0.000 0.269 21 G C -0.393 174.440 174.900 -0.111 0.000 1.416 21 G CA -0.380 44.647 45.100 -0.121 0.000 1.052 21 G HN 0.591 nan 8.290 nan 0.000 0.542 22 S N -2.691 112.974 115.700 -0.059 0.000 2.718 22 S HA 0.563 5.033 4.470 0.000 0.000 0.300 22 S C 0.804 175.397 174.600 -0.012 0.000 1.117 22 S CA 0.278 58.452 58.200 -0.044 0.000 1.002 22 S CB 1.290 64.466 63.200 -0.039 0.000 1.092 22 S HN 2.319 nan 8.310 nan 0.000 0.542 23 G N -0.176 108.622 108.800 -0.003 0.000 2.323 23 G HA2 0.202 4.162 3.960 0.000 0.000 0.292 23 G HA3 0.202 4.162 3.960 0.000 0.000 0.292 23 G C 1.145 176.082 174.900 0.061 0.000 1.040 23 G CA 0.521 45.630 45.100 0.015 0.000 0.942 23 G HN 2.420 nan 8.290 nan 0.000 0.506 24 G N -1.291 107.554 108.800 0.076 0.000 2.162 24 G HA2 -0.332 3.629 3.960 0.000 0.000 0.260 24 G HA3 -0.332 3.629 3.960 0.000 0.000 0.260 24 G C 0.234 175.251 174.900 0.194 0.000 0.976 24 G CA 0.908 46.091 45.100 0.138 0.000 0.655 24 G HN 1.465 nan 8.290 nan 0.000 0.533 25 N N -0.158 118.622 118.700 0.133 0.000 2.487 25 N HA 0.652 5.392 4.740 0.000 0.000 0.292 25 N C -0.234 175.385 175.510 0.181 0.000 1.108 25 N CA -0.211 52.915 53.050 0.127 0.000 0.956 25 N CB 1.150 39.671 38.487 0.056 0.000 1.176 25 N HN 0.605 nan 8.380 nan 0.000 0.484 26 Y N -0.620 119.743 120.300 0.105 0.000 2.638 26 Y HA 0.562 5.112 4.550 0.000 0.000 0.335 26 Y C -1.293 174.713 175.900 0.178 0.000 1.155 26 Y CA -1.065 57.106 58.100 0.117 0.000 1.046 26 Y CB 0.809 39.449 38.460 0.300 0.000 1.303 26 Y HN 0.458 nan 8.280 nan 0.000 0.460 27 S N 0.681 116.559 115.700 0.296 0.000 2.595 27 S HA 0.912 5.382 4.470 0.000 0.000 0.281 27 S C -1.820 173.024 174.600 0.406 0.000 1.117 27 S CA -0.715 57.628 58.200 0.238 0.000 0.873 27 S CB 1.776 65.059 63.200 0.138 0.000 1.108 27 S HN 0.981 nan 8.310 nan 0.000 0.477 28 V N 1.740 121.893 119.914 0.398 0.000 2.760 28 V HA 0.589 4.710 4.120 0.000 0.000 0.309 28 V C -0.976 175.358 176.094 0.399 0.000 1.077 28 V CA -0.778 61.775 62.300 0.421 0.000 0.910 28 V CB 1.888 34.026 31.823 0.525 0.000 1.008 28 V HN 0.979 nan 8.190 nan 0.000 0.424 29 N N 3.396 122.257 118.700 0.268 0.000 2.399 29 N HA 0.525 5.265 4.740 0.000 0.000 0.284 29 N C -1.539 174.059 175.510 0.146 0.000 1.025 29 N CA -0.376 52.752 53.050 0.129 0.000 0.885 29 N CB 2.723 41.224 38.487 0.023 0.000 1.339 29 N HN 0.859 nan 8.380 nan 0.000 0.487 30 W N 1.574 122.812 121.300 -0.103 0.000 2.950 30 W HA 0.699 5.359 4.660 0.000 0.000 0.340 30 W C -0.948 175.512 176.519 -0.097 0.000 1.139 30 W CA -1.022 56.216 57.345 -0.178 0.000 1.188 30 W CB 0.840 30.086 29.460 -0.356 0.000 1.426 30 W HN 0.367 nan 8.180 nan 0.000 0.531 31 S N 1.255 116.989 115.700 0.057 0.000 2.546 31 S HA 0.392 4.862 4.470 0.000 0.000 0.272 31 S C -0.677 173.951 174.600 0.046 0.000 1.140 31 S CA -0.943 57.250 58.200 -0.012 0.000 0.920 31 S CB 0.928 64.090 63.200 -0.064 0.000 1.083 31 S HN 0.919 nan 8.310 nan 0.000 0.476 32 N N 0.932 119.659 118.700 0.046 0.000 2.725 32 N HA -0.192 4.548 4.740 0.000 0.000 0.251 32 N C 0.199 175.732 175.510 0.039 0.000 1.031 32 N CA 0.945 54.011 53.050 0.027 0.000 0.720 32 N CB -1.332 37.151 38.487 -0.007 0.000 0.930 32 N HN 1.018 nan 8.380 nan 0.000 0.543 33 T N -3.768 110.853 114.554 0.111 0.000 2.788 33 T HA 0.602 4.952 4.350 0.000 0.000 0.280 33 T C 1.347 176.058 174.700 0.018 0.000 0.984 33 T CA -0.302 61.861 62.100 0.105 0.000 0.972 33 T CB 1.717 70.750 68.868 0.276 0.000 1.039 33 T HN 0.193 nan 8.240 nan 0.000 0.530 34 G N -0.018 108.796 108.800 0.024 0.000 3.286 34 G HA2 0.252 4.212 3.960 0.000 0.000 0.173 34 G HA3 0.252 4.212 3.960 0.000 0.000 0.173 34 G C -0.184 174.789 174.900 0.122 0.000 1.704 34 G CA -0.723 44.379 45.100 0.003 0.000 1.041 34 G HN 0.927 nan 8.290 nan 0.000 0.561 35 N N -0.646 118.193 118.700 0.232 0.000 2.443 35 N HA 0.555 5.295 4.740 0.000 0.000 0.295 35 N C -1.439 174.199 175.510 0.213 0.000 1.076 35 N CA -0.557 52.681 53.050 0.312 0.000 0.919 35 N CB 1.350 40.125 38.487 0.480 0.000 1.176 35 N HN 0.348 nan 8.380 nan 0.000 0.487 36 F N 0.165 120.173 119.950 0.098 0.000 2.668 36 F HA 0.645 5.172 4.527 0.000 0.000 0.309 36 F C -1.972 173.879 175.800 0.084 0.000 1.117 36 F CA -0.861 57.144 58.000 0.009 0.000 0.951 36 F CB 0.903 39.782 39.000 -0.202 0.000 1.323 36 F HN 0.011 nan 8.300 nan 0.000 0.451 37 V N 2.715 122.766 119.914 0.228 0.000 2.612 37 V HA 0.706 4.826 4.120 0.000 0.000 0.301 37 V C -1.140 174.916 176.094 -0.064 0.000 1.059 37 V CA -0.717 61.523 62.300 -0.100 0.000 0.886 37 V CB 1.529 33.148 31.823 -0.340 0.000 1.007 37 V HN 0.857 nan 8.190 nan 0.000 0.426 38 V N 3.072 122.903 119.914 -0.138 0.000 2.709 38 V HA 1.049 5.169 4.120 0.000 0.000 0.308 38 V C 0.401 176.182 176.094 -0.522 0.000 1.062 38 V CA 0.202 62.285 62.300 -0.361 0.000 0.901 38 V CB 1.790 33.511 31.823 -0.169 0.000 1.003 38 V HN 1.176 nan 8.190 nan 0.000 0.425 39 G N 3.380 111.682 108.800 -0.831 0.000 2.441 39 G HA2 0.544 4.504 3.960 0.000 0.000 0.294 39 G HA3 0.544 4.504 3.960 0.000 0.000 0.294 39 G C -1.995 172.571 174.900 -0.556 0.000 1.393 39 G CA -0.749 43.817 45.100 -0.889 0.000 0.796 39 G HN 0.498 nan 8.290 nan 0.000 0.494 40 K N -0.656 119.601 120.400 -0.239 0.000 2.375 40 K HA 0.788 5.108 4.320 0.000 0.000 0.249 40 K C 0.107 176.636 176.600 -0.119 0.000 0.942 40 K CA -0.175 56.093 56.287 -0.032 0.000 0.806 40 K CB 2.387 34.976 32.500 0.148 0.000 1.227 40 K HN 1.169 nan 8.250 nan 0.000 0.430 41 G N 1.074 109.702 108.800 -0.286 0.000 2.609 41 G HA2 0.180 4.140 3.960 0.000 0.000 0.082 41 G HA3 0.180 4.140 3.960 0.000 0.000 0.082 41 G C -1.812 172.648 174.900 -0.733 0.000 1.075 41 G CA -0.655 44.002 45.100 -0.739 0.000 1.172 41 G HN 0.460 nan 8.290 nan 0.000 0.532 42 W N 1.363 122.827 121.300 0.274 0.000 2.915 42 W HA 0.420 5.080 4.660 0.000 0.000 0.337 42 W C 1.305 177.911 176.519 0.145 0.000 1.102 42 W CA 0.144 57.618 57.345 0.214 0.000 1.224 42 W CB 1.692 31.244 29.460 0.153 0.000 1.416 42 W HN 0.801 nan 8.180 nan 0.000 0.503 43 T N -1.717 113.002 114.554 0.276 0.000 2.788 43 T HA -0.086 4.264 4.350 0.000 0.000 0.268 43 T C 0.715 175.472 174.700 0.096 0.000 1.044 43 T CA 1.305 63.427 62.100 0.036 0.000 1.139 43 T CB -0.202 68.723 68.868 0.095 0.000 0.867 43 T HN 0.214 nan 8.240 nan 0.000 0.454 44 T N 2.053 116.722 114.554 0.191 0.000 2.842 44 T HA 0.616 4.967 4.350 0.000 0.000 0.308 44 T C 0.498 175.323 174.700 0.209 0.000 1.041 44 T CA -0.649 61.557 62.100 0.176 0.000 0.964 44 T CB 1.217 70.158 68.868 0.122 0.000 0.972 44 T HN 0.494 nan 8.240 nan 0.000 0.460 45 G N 1.732 110.711 108.800 0.298 0.000 2.594 45 G HA2 0.465 4.425 3.960 0.000 0.000 0.243 45 G HA3 0.465 4.425 3.960 0.000 0.000 0.243 45 G C -0.332 174.583 174.900 0.024 0.000 1.229 45 G CA -0.325 44.981 45.100 0.343 0.000 0.843 45 G HN 0.693 nan 8.290 nan 0.000 0.578 46 S N 0.456 116.043 115.700 -0.188 0.000 2.541 46 S HA 0.632 5.102 4.470 0.000 0.000 0.271 46 S C -2.050 172.295 174.600 -0.424 0.000 1.133 46 S CA -1.225 56.634 58.200 -0.570 0.000 0.876 46 S CB 2.476 65.533 63.200 -0.237 0.000 1.105 46 S HN 0.292 nan 8.310 nan 0.000 0.470 47 P HA 0.141 nan 4.420 nan 0.000 0.237 47 P C 0.504 177.433 177.300 -0.618 0.000 1.178 47 P CA 0.612 63.393 63.100 -0.532 0.000 0.766 47 P CB -0.188 31.106 31.700 -0.676 0.000 0.876 48 F N -0.510 119.316 119.950 -0.207 0.000 2.721 48 F HA 0.252 4.779 4.527 0.000 0.000 0.301 48 F C 1.553 177.276 175.800 -0.128 0.000 1.096 48 F CA -0.484 57.419 58.000 -0.163 0.000 1.308 48 F CB -0.098 38.797 39.000 -0.175 0.000 1.086 48 F HN -0.251 nan 8.300 nan 0.000 0.587 49 R N 1.492 121.997 120.500 0.009 0.000 2.491 49 R HA 0.202 4.542 4.340 0.000 0.000 0.283 49 R C -0.197 176.078 176.300 -0.042 0.000 1.072 49 R CA 0.099 56.142 56.100 -0.094 0.000 1.048 49 R CB 0.495 30.647 30.300 -0.246 0.000 0.983 49 R HN 0.105 nan 8.270 nan 0.000 0.450 50 T N 2.542 117.048 114.554 -0.081 0.000 2.767 50 T HA 0.455 4.805 4.350 0.000 0.000 0.284 50 T C 0.017 174.666 174.700 -0.084 0.000 0.973 50 T CA -0.827 61.249 62.100 -0.039 0.000 0.996 50 T CB 0.840 69.694 68.868 -0.022 0.000 0.927 50 T HN 0.327 nan 8.240 nan 0.000 0.456 51 I N 3.828 124.386 120.570 -0.020 0.000 2.359 51 I HA 0.357 4.528 4.170 0.000 0.000 0.294 51 I C 0.246 176.346 176.117 -0.028 0.000 0.987 51 I CA -0.616 60.709 61.300 0.042 0.000 1.225 51 I CB 1.199 39.295 38.000 0.159 0.000 1.366 51 I HN 0.639 nan 8.210 nan 0.000 0.466 52 N N 6.135 124.695 118.700 -0.233 0.000 2.370 52 N HA 0.590 5.330 4.740 0.000 0.000 0.303 52 N C -1.225 173.837 175.510 -0.747 0.000 1.103 52 N CA -0.547 52.083 53.050 -0.700 0.000 0.848 52 N CB 2.515 40.122 38.487 -1.467 0.000 1.235 52 N HN 0.583 nan 8.380 nan 0.000 0.496 53 Y N -1.364 118.501 120.300 -0.726 0.000 2.638 53 Y HA 0.530 5.080 4.550 0.000 0.000 0.335 53 Y C -1.653 174.212 175.900 -0.058 0.000 1.155 53 Y CA -1.197 56.699 58.100 -0.341 0.000 1.046 53 Y CB 1.473 39.906 38.460 -0.046 0.000 1.303 53 Y HN 0.332 nan 8.280 nan 0.000 0.460 54 N N 1.281 120.153 118.700 0.287 0.000 2.500 54 N HA 0.515 5.255 4.740 0.000 0.000 0.291 54 N C -1.792 173.912 175.510 0.323 0.000 1.092 54 N CA -0.188 52.997 53.050 0.225 0.000 0.890 54 N CB 2.133 40.814 38.487 0.324 0.000 1.466 54 N HN 1.110 nan 8.380 nan 0.000 0.507 55 A N 2.450 125.470 122.820 0.333 0.000 2.650 55 A HA 0.465 4.785 4.320 0.000 0.000 0.320 55 A C 1.366 179.085 177.584 0.225 0.000 1.466 55 A CA -0.054 52.158 52.037 0.291 0.000 1.099 55 A CB -0.463 18.729 19.000 0.320 0.000 1.136 55 A HN 0.759 nan 8.150 nan 0.000 0.532 56 G N 1.222 110.127 108.800 0.174 0.000 2.432 56 G HA2 0.113 4.073 3.960 0.000 0.000 0.219 56 G HA3 0.113 4.073 3.960 0.000 0.000 0.219 56 G C 0.473 175.459 174.900 0.143 0.000 1.135 56 G CA 1.259 46.441 45.100 0.135 0.000 0.767 56 G HN 0.671 nan 8.290 nan 0.000 0.550 57 V N -0.232 119.788 119.914 0.178 0.000 2.525 57 V HA 0.442 4.562 4.120 0.000 0.000 0.299 57 V C -1.320 174.979 176.094 0.341 0.000 1.034 57 V CA -1.017 61.397 62.300 0.189 0.000 0.863 57 V CB 2.088 33.985 31.823 0.123 0.000 0.999 57 V HN 0.351 nan 8.190 nan 0.000 0.423 58 W N 6.106 127.469 121.300 0.105 0.000 2.466 58 W HA 0.700 5.361 4.660 0.000 0.000 0.303 58 W C -0.589 175.997 176.519 0.112 0.000 0.999 58 W CA -0.737 56.692 57.345 0.140 0.000 1.437 58 W CB 1.672 31.215 29.460 0.137 0.000 1.274 58 W HN 0.635 nan 8.180 nan 0.000 0.417 59 A N 7.738 130.277 122.820 -0.468 0.000 3.355 59 A HA 0.347 4.667 4.320 0.000 0.000 0.290 59 A C -2.649 174.598 177.584 -0.563 0.000 0.973 59 A CA -1.075 50.693 52.037 -0.450 0.000 0.933 59 A CB 0.202 19.063 19.000 -0.232 0.000 1.138 59 A HN 0.274 nan 8.150 nan 0.000 0.490 60 P HA 0.069 nan 4.420 nan 0.000 0.271 60 P C -0.695 176.462 177.300 -0.238 0.000 1.216 60 P CA 0.024 62.901 63.100 -0.371 0.000 0.776 60 P CB 0.701 32.266 31.700 -0.225 0.000 0.881 61 N N 1.764 120.346 118.700 -0.196 0.000 2.898 61 N HA 0.420 5.160 4.740 0.000 0.000 0.245 61 N C 0.193 175.701 175.510 -0.002 0.000 1.185 61 N CA -0.224 52.755 53.050 -0.119 0.000 0.879 61 N CB -0.035 38.339 38.487 -0.189 0.000 1.157 61 N HN 0.707 nan 8.380 nan 0.000 0.503 62 G N 2.208 111.050 108.800 0.069 0.000 2.384 62 G HA2 -0.233 3.727 3.960 0.000 0.000 0.200 62 G HA3 -0.233 3.727 3.960 0.000 0.000 0.200 62 G C -1.026 174.011 174.900 0.229 0.000 1.205 62 G CA -0.889 44.294 45.100 0.138 0.000 1.116 62 G HN 0.576 nan 8.290 nan 0.000 0.547 63 N N 1.060 119.909 118.700 0.248 0.000 2.406 63 N HA 0.526 5.266 4.740 0.000 0.000 0.251 63 N C 0.147 175.799 175.510 0.236 0.000 1.069 63 N CA 0.363 53.581 53.050 0.279 0.000 0.947 63 N CB 0.359 38.986 38.487 0.234 0.000 1.111 63 N HN 1.093 nan 8.380 nan 0.000 0.497 64 G N 2.220 111.209 108.800 0.316 0.000 2.690 64 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 64 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 64 G C -2.040 173.216 174.900 0.595 0.000 1.399 64 G CA -0.352 44.910 45.100 0.270 0.000 0.890 64 G HN 0.394 nan 8.290 nan 0.000 0.485 65 Y N -0.266 120.349 120.300 0.525 0.000 2.446 65 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 65 Y C -0.256 175.731 175.900 0.145 0.000 0.984 65 Y CA -1.757 56.596 58.100 0.421 0.000 1.058 65 Y CB 2.246 40.888 38.460 0.302 0.000 1.220 65 Y HN 0.469 nan 8.280 nan 0.000 0.455 66 L N 2.947 124.085 121.223 -0.141 0.000 2.276 66 L HA 0.762 5.102 4.340 0.000 0.000 0.286 66 L C -0.395 176.384 176.870 -0.153 0.000 1.024 66 L CA 0.196 54.727 54.840 -0.514 0.000 0.826 66 L CB 0.920 42.189 42.059 -1.318 0.000 1.211 66 L HN 0.719 nan 8.230 nan 0.000 0.422 67 T N 4.523 119.052 114.554 -0.041 0.000 3.012 67 T HA 0.387 4.737 4.350 0.000 0.000 0.330 67 T C -1.226 173.502 174.700 0.047 0.000 1.321 67 T CA -0.574 61.584 62.100 0.096 0.000 1.067 67 T CB 0.861 69.934 68.868 0.342 0.000 1.235 67 T HN 0.599 nan 8.240 nan 0.000 0.479 68 L N 4.693 125.937 121.223 0.034 0.000 2.456 68 L HA 0.611 4.951 4.340 0.000 0.000 0.272 68 L C -1.185 175.695 176.870 0.016 0.000 1.189 68 L CA 0.295 55.142 54.840 0.011 0.000 0.846 68 L CB 0.234 42.263 42.059 -0.049 0.000 1.111 68 L HN 0.747 nan 8.230 nan 0.000 0.475 69 Y N 3.932 124.080 120.300 -0.253 0.000 2.442 69 Y HA 0.683 5.233 4.550 0.000 0.000 0.330 69 Y C -0.323 175.177 175.900 -0.667 0.000 1.100 69 Y CA -0.022 57.746 58.100 -0.553 0.000 1.034 69 Y CB 1.621 39.854 38.460 -0.379 0.000 1.285 69 Y HN 0.780 nan 8.280 nan 0.000 0.440 70 G N 2.508 110.113 108.800 -1.992 0.000 2.548 70 G HA2 0.462 4.422 3.960 0.000 0.000 0.301 70 G HA3 0.462 4.422 3.960 0.000 0.000 0.301 70 G C -2.518 171.161 174.900 -2.034 0.000 1.349 70 G CA -0.865 43.231 45.100 -1.673 0.000 0.792 70 G HN 0.540 nan 8.290 nan 0.000 0.481 71 W N -0.325 120.249 121.300 -1.210 0.000 2.962 71 W HA 0.683 5.343 4.660 0.000 0.000 0.341 71 W C 0.210 176.383 176.519 -0.577 0.000 1.155 71 W CA -0.358 56.456 57.345 -0.887 0.000 1.165 71 W CB 2.404 31.319 29.460 -0.910 0.000 1.435 71 W HN 0.750 nan 8.180 nan 0.000 0.546 72 T N -1.090 113.303 114.554 -0.268 0.000 2.930 72 T HA 0.817 5.168 4.350 0.000 0.000 0.290 72 T C -0.498 174.069 174.700 -0.223 0.000 1.052 72 T CA -1.151 60.725 62.100 -0.373 0.000 1.017 72 T CB 2.059 70.557 68.868 -0.616 0.000 1.137 72 T HN 0.435 nan 8.240 nan 0.000 0.511 73 R N 0.091 120.471 120.500 -0.202 0.000 2.828 73 R HA 0.701 5.041 4.340 0.000 0.000 0.264 73 R C -0.308 175.923 176.300 -0.115 0.000 1.022 73 R CA -0.974 55.039 56.100 -0.145 0.000 1.021 73 R CB 1.435 31.657 30.300 -0.129 0.000 1.163 73 R HN 0.858 nan 8.270 nan 0.000 0.494 74 S N 0.549 116.202 115.700 -0.078 0.000 3.697 74 S HA -0.080 4.391 4.470 0.000 0.000 0.388 74 S C -2.316 172.255 174.600 -0.048 0.000 0.941 74 S CA 0.128 58.300 58.200 -0.048 0.000 1.247 74 S CB -1.455 61.730 63.200 -0.025 0.000 0.904 74 S HN 0.495 nan 8.310 nan 0.000 0.518 75 P HA 0.538 nan 4.420 nan 0.000 0.281 75 P C -0.138 177.102 177.300 -0.100 0.000 1.281 75 P CA -1.008 62.055 63.100 -0.062 0.000 0.811 75 P CB 0.576 32.251 31.700 -0.042 0.000 1.154 76 L N 1.315 122.499 121.223 -0.065 0.000 2.456 76 L HA 0.297 4.637 4.340 0.000 0.000 0.277 76 L C -0.626 176.216 176.870 -0.048 0.000 1.124 76 L CA 0.547 55.357 54.840 -0.050 0.000 0.880 76 L CB -1.299 40.750 42.059 -0.016 0.000 1.192 76 L HN 0.168 nan 8.230 nan 0.000 0.463 77 I N 4.634 125.118 120.570 -0.142 0.000 2.569 77 I HA 0.329 4.499 4.170 0.000 0.000 0.290 77 I C -0.584 175.183 176.117 -0.583 0.000 1.088 77 I CA -0.593 60.488 61.300 -0.365 0.000 1.047 77 I CB 2.119 39.755 38.000 -0.608 0.000 1.237 77 I HN 0.529 nan 8.210 nan 0.000 0.421 78 E N 6.227 125.879 120.200 -0.912 0.000 2.174 78 E HA 0.409 4.759 4.350 0.000 0.000 0.282 78 E C -1.750 174.169 176.600 -1.134 0.000 0.992 78 E CA -0.543 54.834 56.400 -1.705 0.000 0.803 78 E CB 1.159 29.742 29.700 -1.862 0.000 1.090 78 E HN 0.473 nan 8.360 nan 0.000 0.396 79 Y N 2.253 121.843 120.300 -1.183 0.000 2.570 79 Y HA 0.633 5.183 4.550 0.000 0.000 0.345 79 Y C -1.804 173.628 175.900 -0.781 0.000 1.014 79 Y CA -1.228 56.430 58.100 -0.736 0.000 1.063 79 Y CB 0.977 39.281 38.460 -0.260 0.000 1.272 79 Y HN 0.337 nan 8.280 nan 0.000 0.477 80 Y N 0.726 120.968 120.300 -0.096 0.000 2.492 80 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 80 Y C -1.195 174.869 175.900 0.274 0.000 0.997 80 Y CA -1.364 56.715 58.100 -0.036 0.000 1.025 80 Y CB 2.693 40.968 38.460 -0.308 0.000 1.263 80 Y HN 0.577 nan 8.280 nan 0.000 0.454 81 V N 4.260 124.376 119.914 0.337 0.000 2.325 81 V HA 0.304 4.425 4.120 0.000 0.000 0.280 81 V C -0.757 175.488 176.094 0.251 0.000 1.016 81 V CA -0.848 61.563 62.300 0.184 0.000 0.818 81 V CB 1.127 32.820 31.823 -0.216 0.000 1.019 81 V HN 0.545 nan 8.190 nan 0.000 0.434 82 V N 4.101 124.240 119.914 0.374 0.000 2.389 82 V HA 0.272 4.392 4.120 0.000 0.000 0.264 82 V C 0.717 177.073 176.094 0.436 0.000 1.049 82 V CA -0.007 62.502 62.300 0.348 0.000 0.932 82 V CB 1.230 33.208 31.823 0.257 0.000 1.011 82 V HN 0.772 nan 8.190 nan 0.000 0.475 83 D N 1.833 122.422 120.400 0.314 0.000 2.277 83 D HA 0.130 4.770 4.640 0.000 0.000 0.209 83 D C 0.954 177.343 176.300 0.150 0.000 0.970 83 D CA 0.858 55.026 54.000 0.281 0.000 0.874 83 D CB 0.857 41.805 40.800 0.247 0.000 0.982 83 D HN 0.563 nan 8.370 nan 0.000 0.504 84 S N -1.725 114.007 115.700 0.053 0.000 2.671 84 S HA 0.668 5.138 4.470 0.000 0.000 0.277 84 S C -1.944 172.810 174.600 0.257 0.000 1.165 84 S CA -0.863 57.255 58.200 -0.137 0.000 0.822 84 S CB 0.808 63.772 63.200 -0.392 0.000 1.150 84 S HN 0.190 nan 8.310 nan 0.000 0.479 85 W N -0.467 121.084 121.300 0.418 0.000 2.874 85 W HA 0.790 5.450 4.660 0.000 0.000 0.403 85 W C 0.038 176.966 176.519 0.682 0.000 1.144 85 W CA -0.338 57.386 57.345 0.632 0.000 1.175 85 W CB -0.019 29.692 29.460 0.417 0.000 1.483 85 W HN 0.824 nan 8.180 nan 0.000 0.591 86 G N -0.082 109.172 108.800 0.756 0.000 3.223 86 G HA2 0.321 4.281 3.960 0.000 0.000 0.198 86 G HA3 0.321 4.281 3.960 0.000 0.000 0.198 86 G C 0.769 175.941 174.900 0.453 0.000 1.980 86 G CA 0.500 45.856 45.100 0.427 0.000 0.828 86 G HN 0.887 nan 8.290 nan 0.000 0.680 87 T N -2.810 111.980 114.554 0.394 0.000 3.088 87 T HA 0.141 4.492 4.350 0.000 0.000 0.259 87 T C 0.159 175.119 174.700 0.433 0.000 1.122 87 T CA 0.538 62.847 62.100 0.348 0.000 1.095 87 T CB -0.121 68.891 68.868 0.240 0.000 0.930 87 T HN 0.234 nan 8.240 nan 0.000 0.508 88 Y N 1.877 122.394 120.300 0.362 0.000 2.332 88 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 88 Y C -0.227 175.673 175.900 0.001 0.000 0.978 88 Y CA -2.184 56.027 58.100 0.186 0.000 1.205 88 Y CB 1.160 39.715 38.460 0.157 0.000 1.131 88 Y HN -0.038 nan 8.280 nan 0.000 0.462 89 R N 8.180 128.115 120.500 -0.942 0.000 2.267 89 R HA 0.369 4.709 4.340 0.000 0.000 0.319 89 R C -2.640 172.677 176.300 -1.639 0.000 1.067 89 R CA -1.819 53.326 56.100 -1.592 0.000 0.936 89 R CB 0.594 30.116 30.300 -1.297 0.000 1.006 89 R HN 0.437 nan 8.270 nan 0.000 0.452 90 P HA 0.070 nan 4.420 nan 0.000 0.276 90 P C -0.915 175.623 177.300 -1.269 0.000 1.243 90 P CA -0.067 62.250 63.100 -1.304 0.000 0.768 90 P CB 1.461 32.332 31.700 -1.382 0.000 0.856 91 T N 0.297 114.161 114.554 -1.150 0.000 2.888 91 T HA 0.876 5.226 4.350 0.000 0.000 0.288 91 T C 0.063 174.054 174.700 -1.181 0.000 1.063 91 T CA -0.554 60.647 62.100 -1.497 0.000 1.010 91 T CB 2.095 70.324 68.868 -1.066 0.000 1.214 91 T HN 0.489 nan 8.240 nan 0.000 0.533 92 G N -0.154 107.941 108.800 -1.175 0.000 2.635 92 G HA2 0.484 4.444 3.960 0.000 0.000 0.194 92 G HA3 0.484 4.444 3.960 0.000 0.000 0.194 92 G C -0.946 173.897 174.900 -0.095 0.000 1.198 92 G CA -0.542 44.288 45.100 -0.451 0.000 0.972 92 G HN 0.854 nan 8.290 nan 0.000 0.520 93 T N 1.360 115.953 114.554 0.065 0.000 2.769 93 T HA 0.319 4.669 4.350 0.000 0.000 0.293 93 T C -0.554 174.317 174.700 0.284 0.000 0.931 93 T CA 0.283 62.469 62.100 0.144 0.000 1.139 93 T CB 0.258 69.175 68.868 0.082 0.000 0.881 93 T HN 0.405 nan 8.240 nan 0.000 0.532 94 Y N 4.097 124.511 120.300 0.190 0.000 2.377 94 Y HA 0.221 4.772 4.550 0.000 0.000 0.330 94 Y C 1.029 176.911 175.900 -0.030 0.000 1.108 94 Y CA -0.190 57.967 58.100 0.095 0.000 1.308 94 Y CB 0.647 39.156 38.460 0.081 0.000 1.216 94 Y HN 0.430 nan 8.280 nan 0.000 0.518 95 K N 4.110 123.987 120.400 -0.872 0.000 2.387 95 K HA 0.457 4.777 4.320 0.000 0.000 0.197 95 K C 0.516 176.603 176.600 -0.855 0.000 1.127 95 K CA 0.700 56.598 56.287 -0.648 0.000 0.950 95 K CB 0.853 33.084 32.500 -0.449 0.000 1.017 95 K HN 0.927 nan 8.250 nan 0.000 0.519 96 G N 0.676 108.640 108.800 -1.393 0.000 2.352 96 G HA2 0.110 4.070 3.960 0.000 0.000 0.283 96 G HA3 0.110 4.070 3.960 0.000 0.000 0.283 96 G C -1.297 173.288 174.900 -0.526 0.000 1.308 96 G CA -0.248 44.398 45.100 -0.757 0.000 0.892 96 G HN 0.072 nan 8.290 nan 0.000 0.504 97 T N -3.029 111.412 114.554 -0.188 0.000 2.901 97 T HA 0.835 5.186 4.350 0.000 0.000 0.293 97 T C -1.169 173.517 174.700 -0.023 0.000 1.084 97 T CA -0.384 61.683 62.100 -0.054 0.000 1.008 97 T CB 1.911 70.818 68.868 0.065 0.000 1.170 97 T HN 2.004 nan 8.240 nan 0.000 0.509 98 V N 0.667 120.602 119.914 0.035 0.000 2.760 98 V HA 0.608 4.729 4.120 0.000 0.000 0.309 98 V C -1.426 174.713 176.094 0.074 0.000 1.077 98 V CA -0.904 61.394 62.300 -0.004 0.000 0.910 98 V CB 2.030 33.761 31.823 -0.154 0.000 1.008 98 V HN 0.988 nan 8.190 nan 0.000 0.424 99 K N 3.743 124.158 120.400 0.025 0.000 2.211 99 K HA 0.710 5.030 4.320 0.000 0.000 0.275 99 K C -0.777 175.832 176.600 0.015 0.000 1.024 99 K CA -0.180 56.148 56.287 0.069 0.000 0.887 99 K CB 1.668 34.191 32.500 0.039 0.000 1.084 99 K HN 0.625 nan 8.250 nan 0.000 0.463 100 S N 2.292 118.066 115.700 0.122 0.000 2.543 100 S HA 0.132 4.602 4.470 0.000 0.000 0.273 100 S C -1.296 173.427 174.600 0.205 0.000 1.152 100 S CA -0.671 57.566 58.200 0.061 0.000 0.910 100 S CB 0.756 63.858 63.200 -0.163 0.000 1.105 100 S HN 0.803 nan 8.310 nan 0.000 0.465 101 D N 2.765 123.239 120.400 0.123 0.000 2.708 101 D HA -0.184 4.456 4.640 0.000 0.000 0.236 101 D C 0.930 177.312 176.300 0.137 0.000 1.146 101 D CA 1.539 55.619 54.000 0.134 0.000 0.662 101 D CB -1.536 39.368 40.800 0.174 0.000 1.059 101 D HN 1.502 nan 8.370 nan 0.000 0.428 102 G N -1.214 107.648 108.800 0.102 0.000 2.189 102 G HA2 -0.192 3.768 3.960 0.000 0.000 0.267 102 G HA3 -0.192 3.768 3.960 0.000 0.000 0.267 102 G C 0.558 175.500 174.900 0.070 0.000 0.975 102 G CA 0.692 45.836 45.100 0.074 0.000 0.644 102 G HN 0.958 nan 8.290 nan 0.000 0.537 103 G N -1.482 107.384 108.800 0.111 0.000 2.473 103 G HA2 0.687 4.648 3.960 0.000 0.000 0.321 103 G HA3 0.687 4.648 3.960 0.000 0.000 0.321 103 G C -0.636 174.289 174.900 0.041 0.000 1.200 103 G CA 0.271 45.374 45.100 0.004 0.000 0.963 103 G HN 0.523 nan 8.290 nan 0.000 0.483 104 T N 0.675 115.190 114.554 -0.065 0.000 2.797 104 T HA 0.519 4.869 4.350 0.000 0.000 0.279 104 T C -1.378 173.279 174.700 -0.071 0.000 0.991 104 T CA 0.046 62.164 62.100 0.031 0.000 0.979 104 T CB 0.805 69.692 68.868 0.031 0.000 0.943 104 T HN 0.313 nan 8.240 nan 0.000 0.444 105 Y N 1.222 121.582 120.300 0.100 0.000 2.393 105 Y HA 0.358 4.908 4.550 0.000 0.000 0.341 105 Y C 0.552 176.477 175.900 0.041 0.000 0.988 105 Y CA -1.248 56.929 58.100 0.128 0.000 1.078 105 Y CB 1.131 39.734 38.460 0.238 0.000 1.203 105 Y HN 0.534 nan 8.280 nan 0.000 0.453 106 D N 3.085 123.555 120.400 0.116 0.000 2.341 106 D HA 0.308 4.949 4.640 0.000 0.000 0.245 106 D C -0.308 175.814 176.300 -0.297 0.000 1.106 106 D CA 0.200 54.119 54.000 -0.136 0.000 0.905 106 D CB 1.555 42.187 40.800 -0.281 0.000 1.202 106 D HN 0.410 nan 8.370 nan 0.000 0.426 107 I N 2.033 122.295 120.570 -0.512 0.000 2.377 107 I HA 0.242 4.412 4.170 0.000 0.000 0.293 107 I C -0.771 174.952 176.117 -0.657 0.000 0.987 107 I CA -0.623 60.426 61.300 -0.417 0.000 1.185 107 I CB 0.697 38.462 38.000 -0.392 0.000 1.341 107 I HN 0.184 nan 8.210 nan 0.000 0.455 108 Y N 2.638 122.894 120.300 -0.073 0.000 2.545 108 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 108 Y C 0.312 176.230 175.900 0.031 0.000 1.002 108 Y CA -1.033 57.021 58.100 -0.077 0.000 1.039 108 Y CB 2.248 40.604 38.460 -0.174 0.000 1.271 108 Y HN 0.512 nan 8.280 nan 0.000 0.467 109 T N -1.552 113.126 114.554 0.206 0.000 2.912 109 T HA 0.876 5.226 4.350 0.000 0.000 0.288 109 T C -0.376 174.463 174.700 0.231 0.000 1.030 109 T CA -0.671 61.577 62.100 0.247 0.000 1.020 109 T CB 1.862 70.808 68.868 0.129 0.000 1.056 109 T HN 0.751 nan 8.240 nan 0.000 0.480 110 T N -1.361 113.366 114.554 0.288 0.000 2.812 110 T HA 0.823 5.173 4.350 0.000 0.000 0.294 110 T C -0.769 174.004 174.700 0.123 0.000 1.159 110 T CA -0.943 61.268 62.100 0.185 0.000 1.008 110 T CB 1.528 70.530 68.868 0.224 0.000 1.289 110 T HN 0.951 nan 8.240 nan 0.000 0.514 111 T N 0.186 114.770 114.554 0.051 0.000 2.900 111 T HA 0.775 5.126 4.350 0.000 0.000 0.295 111 T C -0.882 173.751 174.700 -0.112 0.000 1.044 111 T CA -1.171 60.912 62.100 -0.029 0.000 0.995 111 T CB 1.764 70.636 68.868 0.007 0.000 1.072 111 T HN 0.627 nan 8.240 nan 0.000 0.473 112 R N 1.261 121.548 120.500 -0.356 0.000 2.711 112 R HA 0.635 4.975 4.340 0.000 0.000 0.284 112 R C -1.236 174.837 176.300 -0.379 0.000 0.968 112 R CA -0.789 54.986 56.100 -0.541 0.000 0.924 112 R CB 1.850 31.464 30.300 -1.143 0.000 1.162 112 R HN 0.944 nan 8.270 nan 0.000 0.465 113 Y N -1.971 118.181 120.300 -0.246 0.000 2.609 113 Y HA 0.327 4.878 4.550 0.000 0.000 0.342 113 Y C 0.311 176.174 175.900 -0.061 0.000 1.058 113 Y CA -1.278 56.740 58.100 -0.135 0.000 1.055 113 Y CB 1.232 39.642 38.460 -0.083 0.000 1.292 113 Y HN 0.799 nan 8.280 nan 0.000 0.476 114 N N 0.324 119.100 118.700 0.126 0.000 2.716 114 N HA -0.233 4.508 4.740 0.000 0.000 0.250 114 N C -1.233 174.288 175.510 0.018 0.000 1.033 114 N CA 0.702 53.804 53.050 0.087 0.000 0.727 114 N CB -0.815 37.761 38.487 0.148 0.000 0.950 114 N HN 1.070 nan 8.380 nan 0.000 0.541 115 A N 0.603 123.452 122.820 0.048 0.000 2.401 115 A HA 0.726 5.046 4.320 0.000 0.000 0.310 115 A C -2.601 175.119 177.584 0.227 0.000 1.075 115 A CA -1.264 50.835 52.037 0.102 0.000 0.746 115 A CB 1.717 20.715 19.000 -0.003 0.000 1.277 115 A HN 0.168 nan 8.150 nan 0.000 0.425 116 P HA 0.322 nan 4.420 nan 0.000 0.275 116 P C -0.220 177.068 177.300 -0.020 0.000 1.227 116 P CA 0.208 63.367 63.100 0.098 0.000 0.781 116 P CB 1.351 33.145 31.700 0.157 0.000 0.906 117 S N 1.703 117.264 115.700 -0.232 0.000 2.776 117 S HA 0.391 4.861 4.470 0.000 0.000 0.292 117 S C 1.221 175.343 174.600 -0.796 0.000 1.187 117 S CA -0.790 57.007 58.200 -0.671 0.000 0.834 117 S CB 0.306 63.055 63.200 -0.752 0.000 1.199 117 S HN 0.397 nan 8.310 nan 0.000 0.514 118 I N -1.944 117.848 120.570 -1.297 0.000 2.916 118 I HA 0.129 4.299 4.170 0.000 0.000 0.267 118 I C 0.521 176.318 176.117 -0.533 0.000 1.263 118 I CA 1.221 61.993 61.300 -0.880 0.000 1.471 118 I CB -0.504 36.841 38.000 -1.091 0.000 1.089 118 I HN 0.368 nan 8.210 nan 0.000 0.468 119 D N 1.307 121.418 120.400 -0.482 0.000 2.360 119 D HA 0.365 5.005 4.640 0.000 0.000 0.210 119 D C 0.876 177.080 176.300 -0.159 0.000 1.047 119 D CA 0.857 54.696 54.000 -0.267 0.000 0.854 119 D CB 1.079 41.747 40.800 -0.220 0.000 0.936 119 D HN 0.591 nan 8.370 nan 0.000 0.514 120 G N -0.257 108.453 108.800 -0.150 0.000 2.336 120 G HA2 -0.027 3.933 3.960 0.000 0.000 0.300 120 G HA3 -0.027 3.933 3.960 0.000 0.000 0.300 120 G C -0.588 174.301 174.900 -0.018 0.000 1.375 120 G CA -0.595 44.470 45.100 -0.059 0.000 0.885 120 G HN -0.230 nan 8.290 nan 0.000 0.599 121 D N -0.247 120.173 120.400 0.033 0.000 2.194 121 D HA 0.058 4.699 4.640 0.000 0.000 0.204 121 D C 1.167 177.525 176.300 0.097 0.000 0.964 121 D CA 0.956 55.005 54.000 0.082 0.000 0.846 121 D CB 0.224 41.078 40.800 0.090 0.000 0.962 121 D HN 0.322 nan 8.370 nan 0.000 0.490 122 R N 0.240 120.789 120.500 0.081 0.000 2.547 122 R HA 0.314 4.654 4.340 0.000 0.000 0.280 122 R C -0.572 175.786 176.300 0.096 0.000 1.630 122 R CA -0.194 55.961 56.100 0.092 0.000 1.470 122 R CB 1.427 31.774 30.300 0.078 0.000 1.178 122 R HN 0.013 nan 8.270 nan 0.000 0.591 123 T N -2.145 112.491 114.554 0.136 0.000 2.887 123 T HA 0.596 4.947 4.350 0.000 0.000 0.292 123 T C 0.102 174.916 174.700 0.191 0.000 1.087 123 T CA -0.800 61.399 62.100 0.165 0.000 1.009 123 T CB 2.160 71.134 68.868 0.176 0.000 1.203 123 T HN 0.241 nan 8.240 nan 0.000 0.518 124 T N -0.225 114.438 114.554 0.182 0.000 2.912 124 T HA 0.848 5.199 4.350 0.000 0.000 0.288 124 T C -0.821 174.009 174.700 0.216 0.000 1.030 124 T CA -0.874 61.272 62.100 0.076 0.000 1.020 124 T CB 1.070 69.972 68.868 0.057 0.000 1.056 124 T HN 1.172 nan 8.240 nan 0.000 0.480 125 F N -2.101 117.876 119.950 0.044 0.000 2.770 125 F HA 0.648 5.175 4.527 0.000 0.000 0.313 125 F C -0.864 174.922 175.800 -0.023 0.000 1.154 125 F CA -1.287 56.719 58.000 0.011 0.000 0.923 125 F CB 0.653 39.687 39.000 0.056 0.000 1.301 125 F HN 0.585 nan 8.300 nan 0.000 0.449 126 T N 1.285 115.907 114.554 0.114 0.000 2.909 126 T HA 0.467 4.817 4.350 0.000 0.000 0.286 126 T C -0.813 173.855 174.700 -0.054 0.000 1.002 126 T CA -0.595 61.502 62.100 -0.005 0.000 1.074 126 T CB 1.313 70.150 68.868 -0.052 0.000 0.984 126 T HN 0.561 nan 8.240 nan 0.000 0.495 127 Q N 1.449 121.228 119.800 -0.034 0.000 2.312 127 Q HA 0.437 4.778 4.340 0.000 0.000 0.263 127 Q C -1.345 174.613 176.000 -0.070 0.000 0.995 127 Q CA -0.905 54.799 55.803 -0.165 0.000 0.853 127 Q CB 1.589 30.298 28.738 -0.048 0.000 1.300 127 Q HN 0.533 nan 8.270 nan 0.000 0.448 128 Y N 0.816 120.843 120.300 -0.455 0.000 2.360 128 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 128 Y C -0.836 174.688 175.900 -0.628 0.000 1.039 128 Y CA -1.665 56.070 58.100 -0.610 0.000 1.109 128 Y CB 0.933 38.754 38.460 -1.065 0.000 1.201 128 Y HN 0.562 nan 8.280 nan 0.000 0.458 129 W N 0.331 121.496 121.300 -0.225 0.000 2.915 129 W HA 0.662 5.322 4.660 0.001 0.000 0.337 129 W C -0.658 175.968 176.519 0.178 0.000 1.102 129 W CA -0.671 56.709 57.345 0.058 0.000 1.224 129 W CB 1.826 31.343 29.460 0.094 0.000 1.416 129 W HN 0.202 nan 8.180 nan 0.000 0.503 130 S N 1.538 117.668 115.700 0.717 0.000 2.454 130 S HA 0.729 5.199 4.470 0.000 0.000 0.306 130 S C -0.966 173.979 174.600 0.575 0.000 1.100 130 S CA -0.705 57.857 58.200 0.604 0.000 1.087 130 S CB 1.241 64.757 63.200 0.527 0.000 1.019 130 S HN 0.224 nan 8.310 nan 0.000 0.480 131 V N 3.978 124.200 119.914 0.513 0.000 2.443 131 V HA 0.423 4.543 4.120 0.000 0.000 0.293 131 V C 0.286 176.569 176.094 0.315 0.000 1.021 131 V CA -0.908 61.619 62.300 0.378 0.000 0.848 131 V CB 1.479 33.385 31.823 0.139 0.000 0.998 131 V HN 0.792 nan 8.190 nan 0.000 0.424 132 R N 2.491 123.153 120.500 0.270 0.000 2.640 132 R HA 0.064 4.404 4.340 0.000 0.000 0.270 132 R C 1.287 177.647 176.300 0.100 0.000 1.024 132 R CA 0.267 56.267 56.100 -0.168 0.000 1.085 132 R CB 0.540 30.723 30.300 -0.194 0.000 0.963 132 R HN 0.757 nan 8.270 nan 0.000 0.426 133 Q N 0.577 120.381 119.800 0.007 0.000 2.170 133 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 133 Q C -0.053 176.071 176.000 0.206 0.000 0.976 133 Q CA 1.079 56.936 55.803 0.089 0.000 0.858 133 Q CB 0.289 29.050 28.738 0.040 0.000 0.907 133 Q HN 0.462 nan 8.270 nan 0.000 0.433 134 S N -0.131 115.682 115.700 0.188 0.000 2.536 134 S HA 0.324 4.794 4.470 0.000 0.000 0.298 134 S C -0.816 173.823 174.600 0.065 0.000 1.083 134 S CA -0.828 57.468 58.200 0.159 0.000 0.995 134 S CB 1.860 65.091 63.200 0.051 0.000 1.058 134 S HN 0.044 nan 8.310 nan 0.000 0.488 135 K N 1.566 121.844 120.400 -0.204 0.000 2.448 135 K HA 0.099 4.420 4.320 0.000 0.000 0.278 135 K C 0.314 176.814 176.600 -0.166 0.000 1.009 135 K CA 0.101 56.107 56.287 -0.469 0.000 0.995 135 K CB 0.468 32.607 32.500 -0.602 0.000 0.917 135 K HN 0.394 nan 8.250 nan 0.000 0.481 136 R N 3.619 124.057 120.500 -0.102 0.000 2.438 136 R HA 0.107 4.447 4.340 0.000 0.000 0.287 136 R C -2.213 174.084 176.300 -0.004 0.000 1.077 136 R CA -1.538 54.553 56.100 -0.015 0.000 1.034 136 R CB 0.387 30.725 30.300 0.062 0.000 0.993 136 R HN 0.323 nan 8.270 nan 0.000 0.459 137 P HA -0.035 nan 4.420 nan 0.000 0.265 137 P C -0.857 176.476 177.300 0.055 0.000 1.187 137 P CA 0.275 63.394 63.100 0.031 0.000 0.766 137 P CB 0.777 32.493 31.700 0.026 0.000 0.820 138 T N -1.422 113.185 114.554 0.088 0.000 2.942 138 T HA 0.630 4.980 4.350 0.000 0.000 0.289 138 T C 0.839 175.605 174.700 0.110 0.000 1.044 138 T CA -0.089 62.084 62.100 0.122 0.000 1.023 138 T CB 1.772 70.760 68.868 0.199 0.000 1.123 138 T HN 0.669 nan 8.240 nan 0.000 0.512 139 G N 0.310 109.179 108.800 0.116 0.000 2.195 139 G HA2 -0.137 3.823 3.960 0.000 0.000 0.224 139 G HA3 -0.137 3.823 3.960 0.000 0.000 0.224 139 G C 0.149 175.096 174.900 0.078 0.000 0.990 139 G CA 0.114 45.275 45.100 0.102 0.000 0.639 139 G HN 1.021 nan 8.290 nan 0.000 0.514 140 S N 0.151 115.884 115.700 0.054 0.000 2.689 140 S HA 0.678 5.148 4.470 0.000 0.000 0.306 140 S C -0.161 174.448 174.600 0.015 0.000 1.104 140 S CA -0.754 57.472 58.200 0.044 0.000 0.973 140 S CB 1.181 64.400 63.200 0.033 0.000 1.121 140 S HN 0.339 nan 8.310 nan 0.000 0.523 141 N N 1.545 120.279 118.700 0.056 0.000 2.492 141 N HA 0.520 5.260 4.740 0.000 0.000 0.262 141 N C -0.547 174.889 175.510 -0.124 0.000 1.202 141 N CA 0.082 53.168 53.050 0.061 0.000 0.926 141 N CB 0.690 39.323 38.487 0.244 0.000 1.078 141 N HN 0.706 nan 8.380 nan 0.000 0.454 142 A N 1.075 123.666 122.820 -0.382 0.000 2.475 142 A HA 0.733 5.053 4.320 0.000 0.000 0.301 142 A C -0.570 176.772 177.584 -0.403 0.000 1.059 142 A CA -0.630 51.145 52.037 -0.437 0.000 0.710 142 A CB 1.228 19.791 19.000 -0.728 0.000 1.288 142 A HN 0.470 nan 8.150 nan 0.000 0.408 143 T N 1.731 116.195 114.554 -0.151 0.000 2.829 143 T HA 0.598 4.948 4.350 0.000 0.000 0.280 143 T C -0.551 174.201 174.700 0.088 0.000 0.999 143 T CA -0.049 62.021 62.100 -0.049 0.000 0.983 143 T CB 0.824 69.677 68.868 -0.024 0.000 0.968 143 T HN 0.433 nan 8.240 nan 0.000 0.446 144 I N 2.694 123.338 120.570 0.125 0.000 2.390 144 I HA 0.224 4.394 4.170 0.000 0.000 0.283 144 I C 0.231 176.424 176.117 0.127 0.000 1.016 144 I CA -0.589 60.807 61.300 0.160 0.000 1.151 144 I CB 1.458 39.553 38.000 0.158 0.000 1.293 144 I HN 0.549 nan 8.210 nan 0.000 0.458 145 T N 6.708 121.335 114.554 0.121 0.000 3.176 145 T HA 0.054 4.404 4.350 0.000 0.000 0.301 145 T C 0.928 175.691 174.700 0.105 0.000 1.115 145 T CA -0.174 61.967 62.100 0.068 0.000 1.027 145 T CB -0.246 68.627 68.868 0.008 0.000 1.063 145 T HN 0.404 nan 8.240 nan 0.000 0.669 146 F N 3.249 123.162 119.950 -0.062 0.000 2.250 146 F HA -0.156 4.371 4.527 0.000 0.000 0.301 146 F C 2.425 178.088 175.800 -0.230 0.000 1.077 146 F CA 1.377 59.307 58.000 -0.116 0.000 1.348 146 F CB -0.467 38.448 39.000 -0.141 0.000 1.040 146 F HN 0.545 nan 8.300 nan 0.000 0.509 147 S N 0.021 115.520 115.700 -0.334 0.000 2.400 147 S HA -0.239 4.231 4.470 0.000 0.000 0.232 147 S C 1.872 176.171 174.600 -0.502 0.000 1.025 147 S CA 1.385 59.278 58.200 -0.512 0.000 0.993 147 S CB -0.792 62.185 63.200 -0.371 0.000 0.808 147 S HN 0.451 nan 8.310 nan 0.000 0.478 148 N N 1.528 119.988 118.700 -0.400 0.000 2.188 148 N HA -0.064 4.676 4.740 0.000 0.000 0.184 148 N C 1.646 176.756 175.510 -0.667 0.000 1.018 148 N CA 1.449 54.228 53.050 -0.453 0.000 0.858 148 N CB -0.630 37.612 38.487 -0.408 0.000 0.989 148 N HN 0.633 nan 8.380 nan 0.000 0.426 149 H N 0.142 118.788 119.070 -0.707 0.000 2.326 149 H HA 0.041 4.597 4.556 0.000 0.000 0.301 149 H C 2.133 176.555 175.328 -1.510 0.000 1.081 149 H CA 0.960 56.340 56.048 -1.114 0.000 1.334 149 H CB -0.239 28.837 29.762 -1.143 0.000 1.385 149 H HN -0.025 nan 8.280 nan 0.000 0.504 150 V N 2.101 121.239 119.914 -1.294 0.000 2.332 150 V HA -0.251 3.870 4.120 0.000 0.000 0.248 150 V C 2.105 177.906 176.094 -0.489 0.000 1.055 150 V CA 1.743 63.483 62.300 -0.933 0.000 1.038 150 V CB -0.377 30.908 31.823 -0.897 0.000 0.651 150 V HN 0.436 nan 8.190 nan 0.000 0.450 151 N N 0.547 118.966 118.700 -0.467 0.000 2.142 151 N HA -0.086 4.654 4.740 0.000 0.000 0.186 151 N C 1.894 177.293 175.510 -0.185 0.000 1.023 151 N CA 1.672 54.554 53.050 -0.280 0.000 0.852 151 N CB -0.564 37.764 38.487 -0.266 0.000 0.998 151 N HN 0.486 nan 8.380 nan 0.000 0.424 152 A N 0.677 123.361 122.820 -0.227 0.000 1.898 152 A HA -0.117 4.203 4.320 0.000 0.000 0.216 152 A C 1.863 179.566 177.584 0.198 0.000 1.181 152 A CA 0.989 53.009 52.037 -0.027 0.000 0.620 152 A CB -0.880 18.061 19.000 -0.098 0.000 0.819 152 A HN 0.296 nan 8.150 nan 0.000 0.442 153 W N 0.330 121.564 121.300 -0.110 0.000 2.335 153 W HA -0.144 4.517 4.660 0.000 0.000 0.311 153 W C 2.282 178.718 176.519 -0.138 0.000 1.213 153 W CA 1.261 58.504 57.345 -0.169 0.000 1.274 153 W CB -0.978 28.332 29.460 -0.250 0.000 1.148 153 W HN 0.411 nan 8.180 nan 0.000 0.498 154 K N 0.730 121.188 120.400 0.096 0.000 2.103 154 K HA -0.199 4.121 4.320 0.000 0.000 0.207 154 K C 2.262 178.855 176.600 -0.012 0.000 1.048 154 K CA 2.128 58.426 56.287 0.019 0.000 0.930 154 K CB -0.342 32.144 32.500 -0.023 0.000 0.716 154 K HN 0.102 nan 8.250 nan 0.000 0.444 155 S N -0.640 115.047 115.700 -0.023 0.000 2.447 155 S HA -0.124 4.346 4.470 0.000 0.000 0.233 155 S C 1.027 175.492 174.600 -0.224 0.000 1.006 155 S CA 0.889 59.011 58.200 -0.131 0.000 0.957 155 S CB -0.348 62.736 63.200 -0.192 0.000 0.773 155 S HN 0.457 nan 8.310 nan 0.000 0.507 156 H N 0.730 119.757 119.070 -0.072 0.000 2.505 156 H HA 0.484 5.040 4.556 0.000 0.000 0.289 156 H C 1.451 176.711 175.328 -0.113 0.000 1.052 156 H CA -0.006 55.983 56.048 -0.098 0.000 1.156 156 H CB 0.127 29.812 29.762 -0.128 0.000 1.507 156 H HN 0.517 nan 8.280 nan 0.000 0.548 157 G N 0.688 109.474 108.800 -0.024 0.000 2.136 157 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 157 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 157 G C 0.139 174.994 174.900 -0.075 0.000 0.989 157 G CA -0.017 45.059 45.100 -0.040 0.000 0.682 157 G HN 0.321 nan 8.290 nan 0.000 0.522 158 M N 1.197 120.709 119.600 -0.146 0.000 2.103 158 M HA 0.342 4.822 4.480 0.000 0.000 0.350 158 M C -0.206 176.032 176.300 -0.104 0.000 1.100 158 M CA -0.326 54.745 55.300 -0.383 0.000 1.042 158 M CB 0.732 32.748 32.600 -0.973 0.000 1.368 158 M HN 0.230 nan 8.290 nan 0.000 0.404 159 N N 2.746 121.518 118.700 0.121 0.000 2.438 159 N HA 0.547 5.287 4.740 0.000 0.000 0.282 159 N C -0.971 174.716 175.510 0.295 0.000 1.037 159 N CA -0.551 52.607 53.050 0.180 0.000 0.942 159 N CB 1.496 40.045 38.487 0.104 0.000 1.136 159 N HN 0.498 nan 8.380 nan 0.000 0.481 160 L N 0.892 122.256 121.223 0.235 0.000 2.466 160 L HA 0.397 4.737 4.340 0.000 0.000 0.257 160 L C 1.491 178.333 176.870 -0.048 0.000 1.189 160 L CA -0.527 54.348 54.840 0.059 0.000 0.813 160 L CB 0.472 42.496 42.059 -0.057 0.000 1.118 160 L HN 0.582 nan 8.230 nan 0.000 0.471 161 G N -0.399 108.278 108.800 -0.205 0.000 2.667 161 G HA2 0.164 4.124 3.960 0.000 0.000 0.250 161 G HA3 0.164 4.124 3.960 0.000 0.000 0.250 161 G C 0.830 175.665 174.900 -0.108 0.000 1.212 161 G CA 0.136 45.142 45.100 -0.156 0.000 0.874 161 G HN 0.768 nan 8.290 nan 0.000 0.561 162 S N -1.290 114.410 115.700 0.000 0.000 2.527 162 S HA -0.006 4.464 4.470 0.000 0.000 0.222 162 S C 0.801 175.511 174.600 0.183 0.000 0.985 162 S CA 0.246 58.522 58.200 0.126 0.000 0.921 162 S CB -0.101 63.156 63.200 0.096 0.000 0.772 162 S HN 0.636 nan 8.310 nan 0.000 0.529 163 N N 0.186 118.916 118.700 0.050 0.000 2.558 163 N HA 0.266 5.006 4.740 0.000 0.000 0.242 163 N C -1.741 173.793 175.510 0.040 0.000 0.979 163 N CA -0.755 52.347 53.050 0.087 0.000 0.931 163 N CB 0.608 39.103 38.487 0.013 0.000 1.122 163 N HN 0.245 nan 8.380 nan 0.000 0.508 164 W N 3.287 124.590 121.300 0.005 0.000 2.287 164 W HA 0.461 5.122 4.660 0.000 0.000 0.313 164 W C 0.623 177.124 176.519 -0.030 0.000 1.267 164 W CA -0.230 57.123 57.345 0.012 0.000 1.201 164 W CB 0.923 30.411 29.460 0.047 0.000 1.196 164 W HN 0.438 nan 8.180 nan 0.000 0.536 165 A N 3.859 126.705 122.820 0.043 0.000 3.179 165 A HA 0.637 4.957 4.320 0.000 0.000 0.213 165 A C -0.700 176.854 177.584 -0.050 0.000 1.752 165 A CA -0.401 51.579 52.037 -0.095 0.000 0.857 165 A CB -0.444 18.359 19.000 -0.329 0.000 1.798 165 A HN 0.608 nan 8.150 nan 0.000 0.606 166 Y N -1.506 118.733 120.300 -0.102 0.000 2.260 166 Y HA 0.576 5.126 4.550 0.000 0.000 0.339 166 Y C 0.118 176.029 175.900 0.019 0.000 1.317 166 Y CA -0.503 57.507 58.100 -0.149 0.000 1.514 166 Y CB 0.343 38.441 38.460 -0.603 0.000 1.382 166 Y HN 0.671 nan 8.280 nan 0.000 0.581 167 Q N 1.537 121.588 119.800 0.419 0.000 2.296 167 Q HA 0.594 4.934 4.340 0.000 0.000 0.254 167 Q C -2.151 174.111 176.000 0.437 0.000 0.936 167 Q CA -0.749 55.254 55.803 0.334 0.000 0.834 167 Q CB 2.039 30.987 28.738 0.350 0.000 1.340 167 Q HN 0.944 nan 8.270 nan 0.000 0.428 168 V N 0.705 120.815 119.914 0.327 0.000 3.078 168 V HA 0.728 4.848 4.120 0.000 0.000 0.311 168 V C -0.955 175.244 176.094 0.174 0.000 1.138 168 V CA -1.195 61.254 62.300 0.249 0.000 1.007 168 V CB 2.080 34.018 31.823 0.193 0.000 1.045 168 V HN 0.880 nan 8.190 nan 0.000 0.432 169 M N 3.432 123.114 119.600 0.138 0.000 2.077 169 M HA 0.815 5.295 4.480 0.000 0.000 0.348 169 M C -0.144 176.228 176.300 0.119 0.000 1.252 169 M CA -0.092 55.258 55.300 0.084 0.000 1.096 169 M CB -0.101 32.538 32.600 0.065 0.000 1.568 169 M HN 1.283 nan 8.290 nan 0.000 0.456 170 A N 3.224 126.085 122.820 0.069 0.000 2.354 170 A HA 0.867 5.187 4.320 0.000 0.000 0.321 170 A C -0.580 177.080 177.584 0.126 0.000 1.125 170 A CA -0.689 51.377 52.037 0.049 0.000 0.799 170 A CB 1.087 20.025 19.000 -0.102 0.000 1.293 170 A HN 0.653 nan 8.150 nan 0.000 0.452 171 T N 1.528 116.193 114.554 0.184 0.000 2.758 171 T HA 0.456 4.806 4.350 0.000 0.000 0.285 171 T C -0.354 174.293 174.700 -0.088 0.000 0.981 171 T CA -0.109 62.117 62.100 0.210 0.000 0.965 171 T CB 0.661 69.780 68.868 0.418 0.000 0.927 171 T HN 0.679 nan 8.240 nan 0.000 0.448 172 E N 2.208 122.300 120.200 -0.180 0.000 2.195 172 E HA 0.670 5.020 4.350 0.000 0.000 0.271 172 E C -0.366 175.710 176.600 -0.874 0.000 0.923 172 E CA -0.814 55.251 56.400 -0.558 0.000 0.790 172 E CB 1.213 30.798 29.700 -0.193 0.000 1.155 172 E HN 0.732 nan 8.360 nan 0.000 0.402 173 G N 2.083 109.932 108.800 -1.585 0.000 2.574 173 G HA2 0.452 4.412 3.960 0.000 0.000 0.299 173 G HA3 0.452 4.412 3.960 0.000 0.000 0.299 173 G C -2.151 172.495 174.900 -0.423 0.000 1.298 173 G CA -0.537 43.987 45.100 -0.960 0.000 0.952 173 G HN 0.437 nan 8.290 nan 0.000 0.477 174 Y N 0.414 120.582 120.300 -0.220 0.000 2.315 174 Y HA 0.358 4.908 4.550 0.000 0.000 0.324 174 Y C 0.411 176.333 175.900 0.037 0.000 1.062 174 Y CA -0.602 57.450 58.100 -0.080 0.000 1.159 174 Y CB 1.287 39.679 38.460 -0.114 0.000 1.145 174 Y HN 0.796 nan 8.280 nan 0.000 0.442 175 Q N 3.015 122.584 119.800 -0.385 0.000 2.439 175 Q HA -0.202 4.138 4.340 0.000 0.000 0.325 175 Q C -0.467 175.511 176.000 -0.036 0.000 1.372 175 Q CA 1.345 56.964 55.803 -0.306 0.000 0.909 175 Q CB -1.339 27.049 28.738 -0.584 0.000 1.167 175 Q HN 0.719 nan 8.270 nan 0.000 0.418 176 S N -2.472 113.324 115.700 0.159 0.000 2.819 176 S HA 0.847 5.317 4.470 0.000 0.000 0.299 176 S C -0.526 174.276 174.600 0.336 0.000 1.192 176 S CA -0.602 57.755 58.200 0.262 0.000 0.847 176 S CB 2.639 66.067 63.200 0.379 0.000 1.224 176 S HN 0.106 nan 8.310 nan 0.000 0.537 177 S N -1.351 114.403 115.700 0.090 0.000 2.627 177 S HA 1.030 5.501 4.470 0.000 0.000 0.283 177 S C -0.057 173.923 174.600 -1.033 0.000 1.127 177 S CA -0.190 57.754 58.200 -0.427 0.000 0.863 177 S CB 1.421 64.454 63.200 -0.279 0.000 1.121 177 S HN 1.738 nan 8.310 nan 0.000 0.479 178 G N 0.658 108.417 108.800 -1.734 0.000 2.327 178 G HA2 0.483 4.444 3.960 0.000 0.000 0.291 178 G HA3 0.483 4.444 3.960 0.000 0.000 0.291 178 G C -1.537 172.424 174.900 -1.564 0.000 1.290 178 G CA -0.083 44.006 45.100 -1.686 0.000 0.857 178 G HN 1.328 nan 8.290 nan 0.000 0.520 179 S N -1.406 113.737 115.700 -0.928 0.000 2.564 179 S HA 0.923 5.394 4.470 0.000 0.000 0.274 179 S C -0.434 174.221 174.600 0.092 0.000 1.124 179 S CA 0.318 58.359 58.200 -0.266 0.000 0.869 179 S CB 1.760 64.867 63.200 -0.154 0.000 1.105 179 S HN 2.358 nan 8.310 nan 0.000 0.472 180 S N 1.007 116.926 115.700 0.365 0.000 2.579 180 S HA 0.747 5.217 4.470 0.000 0.000 0.272 180 S C -1.603 173.144 174.600 0.244 0.000 1.141 180 S CA -0.760 57.687 58.200 0.412 0.000 0.843 180 S CB 1.867 65.491 63.200 0.707 0.000 1.122 180 S HN 0.892 nan 8.310 nan 0.000 0.468 181 N N 0.781 119.579 118.700 0.164 0.000 2.478 181 N HA 0.520 5.260 4.740 0.000 0.000 0.291 181 N C -2.018 173.474 175.510 -0.030 0.000 1.090 181 N CA -0.255 52.807 53.050 0.020 0.000 0.911 181 N CB 2.059 40.581 38.487 0.057 0.000 1.546 181 N HN 0.631 nan 8.380 nan 0.000 0.500 182 V N 1.891 121.633 119.914 -0.287 0.000 2.841 182 V HA 0.573 4.694 4.120 0.000 0.000 0.310 182 V C -0.218 175.821 176.094 -0.092 0.000 1.090 182 V CA -0.572 61.619 62.300 -0.183 0.000 0.930 182 V CB 2.070 33.707 31.823 -0.310 0.000 1.014 182 V HN 0.638 nan 8.190 nan 0.000 0.425 183 T N 3.327 117.992 114.554 0.185 0.000 2.807 183 T HA 0.711 5.061 4.350 0.000 0.000 0.279 183 T C -0.635 174.376 174.700 0.520 0.000 0.993 183 T CA -0.445 61.846 62.100 0.318 0.000 0.970 183 T CB 1.718 70.764 68.868 0.297 0.000 0.950 183 T HN 0.416 nan 8.240 nan 0.000 0.441 184 V N 3.964 124.177 119.914 0.499 0.000 2.604 184 V HA 0.851 4.972 4.120 0.000 0.000 0.305 184 V C -0.820 175.631 176.094 0.595 0.000 1.043 184 V CA -0.946 61.622 62.300 0.446 0.000 0.888 184 V CB 1.427 33.399 31.823 0.248 0.000 0.995 184 V HN 1.066 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.492 121.300 0.320 0.000 2.388 185 W HA 0.000 4.660 4.660 0.000 0.000 0.303 185 W CA 0.000 57.570 57.345 0.374 0.000 1.226 185 W CB 0.000 29.599 29.460 0.232 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535