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 1hv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYF VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTNHV 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 0.000 177.847 177.584 0.439 0.000 1.274 1 A CA 0.000 52.281 52.037 0.407 0.000 0.836 1 A CB 0.000 19.248 19.000 0.414 0.000 0.831 2 S N 0.971 116.871 115.700 0.333 0.000 2.499 2 S HA 0.552 5.023 4.470 0.002 0.000 0.275 2 S C 0.708 175.432 174.600 0.207 0.000 1.257 2 S CA 0.517 58.858 58.200 0.235 0.000 1.050 2 S CB -0.077 63.219 63.200 0.160 0.000 0.937 2 S HN 1.731 nan 8.310 nan 0.000 0.490 3 T N 1.697 116.250 114.554 -0.002 0.000 2.899 3 T HA 0.384 4.735 4.350 0.002 0.000 0.295 3 T C 0.088 174.700 174.700 -0.147 0.000 1.033 3 T CA -0.372 61.513 62.100 -0.358 0.000 1.084 3 T CB 1.018 69.635 68.868 -0.419 0.000 0.979 3 T HN 0.688 nan 8.240 nan 0.000 0.532 4 D N -1.021 119.294 120.400 -0.143 0.000 2.556 4 D HA 0.140 4.781 4.640 0.002 0.000 0.237 4 D C -0.624 175.748 176.300 0.121 0.000 1.296 4 D CA -0.419 53.605 54.000 0.040 0.000 0.807 4 D CB -0.212 40.664 40.800 0.128 0.000 1.084 4 D HN 0.556 nan 8.370 nan 0.000 0.510 5 Y N 0.762 121.014 120.300 -0.080 0.000 2.442 5 Y HA 0.463 5.014 4.550 0.002 0.000 0.344 5 Y C -1.806 174.113 175.900 0.032 0.000 0.976 5 Y CA -1.514 56.576 58.100 -0.018 0.000 1.040 5 Y CB 1.788 40.237 38.460 -0.019 0.000 1.228 5 Y HN 0.134 nan 8.280 nan 0.000 0.451 6 W N 8.719 129.534 121.300 -0.809 0.000 2.475 6 W HA 0.454 5.115 4.660 0.002 0.000 0.320 6 W C -1.722 174.325 176.519 -0.786 0.000 1.022 6 W CA -0.832 56.154 57.345 -0.599 0.000 1.240 6 W CB 1.798 31.032 29.460 -0.376 0.000 1.328 6 W HN 0.649 nan 8.180 nan 0.000 0.439 7 Q N 5.263 124.465 119.800 -0.996 0.000 2.314 7 Q HA 0.241 4.582 4.340 0.002 0.000 0.259 7 Q C -1.455 173.855 176.000 -1.149 0.000 0.951 7 Q CA 0.037 55.299 55.803 -0.901 0.000 0.909 7 Q CB 1.054 29.491 28.738 -0.502 0.000 1.236 7 Q HN 0.595 nan 8.270 nan 0.000 0.444 8 N N 4.492 122.699 118.700 -0.822 0.000 2.710 8 N HA 0.238 4.979 4.740 0.002 0.000 0.244 8 N C -2.108 173.311 175.510 -0.151 0.000 1.321 8 N CA -0.360 52.338 53.050 -0.586 0.000 0.758 8 N CB 0.435 38.521 38.487 -0.669 0.000 1.284 8 N HN 0.611 nan 8.380 nan 0.000 0.530 9 W N 3.256 124.436 121.300 -0.200 0.000 2.632 9 W HA 0.560 5.221 4.660 0.001 0.000 0.328 9 W C -1.041 175.488 176.519 0.017 0.000 1.044 9 W CA -0.329 56.971 57.345 -0.075 0.000 1.225 9 W CB 1.841 31.278 29.460 -0.039 0.000 1.396 9 W HN 0.094 nan 8.180 nan 0.000 0.499 10 T N 3.743 117.716 114.554 -0.968 0.000 2.933 10 T HA 0.149 4.500 4.350 0.002 0.000 0.305 10 T C 0.132 174.067 174.700 -1.274 0.000 1.092 10 T CA -0.385 61.143 62.100 -0.953 0.000 1.008 10 T CB 1.093 69.724 68.868 -0.394 0.000 1.102 10 T HN 0.538 nan 8.240 nan 0.000 0.469 11 D N 1.783 121.576 120.400 -1.011 0.000 2.336 11 D HA 0.242 4.883 4.640 0.002 0.000 0.229 11 D C 1.539 177.688 176.300 -0.251 0.000 1.061 11 D CA 0.830 54.515 54.000 -0.525 0.000 0.875 11 D CB -0.384 40.306 40.800 -0.182 0.000 0.904 11 D HN 1.125 nan 8.370 nan 0.000 0.525 12 G N -1.087 107.555 108.800 -0.262 0.000 2.194 12 G HA2 -0.153 3.808 3.960 0.002 0.000 0.236 12 G HA3 -0.153 3.808 3.960 0.002 0.000 0.236 12 G C 0.604 175.447 174.900 -0.095 0.000 0.987 12 G CA -0.113 44.898 45.100 -0.148 0.000 0.635 12 G HN 0.794 nan 8.290 nan 0.000 0.520 13 G N 0.062 108.813 108.800 -0.082 0.000 2.390 13 G HA2 0.685 4.646 3.960 0.002 0.000 0.270 13 G HA3 0.685 4.646 3.960 0.002 0.000 0.270 13 G C 1.178 176.054 174.900 -0.040 0.000 1.211 13 G CA 1.328 46.402 45.100 -0.043 0.000 0.842 13 G HN 1.830 nan 8.290 nan 0.000 0.519 14 G N 0.934 109.715 108.800 -0.031 0.000 2.575 14 G HA2 -0.219 3.742 3.960 0.002 0.000 0.267 14 G HA3 -0.219 3.742 3.960 0.002 0.000 0.267 14 G C -0.104 174.771 174.900 -0.041 0.000 1.264 14 G CA 0.271 45.356 45.100 -0.024 0.000 0.935 14 G HN 1.031 nan 8.290 nan 0.000 0.568 15 I N -0.074 120.476 120.570 -0.033 0.000 2.378 15 I HA 0.520 4.691 4.170 0.002 0.000 0.291 15 I C -0.035 176.038 176.117 -0.075 0.000 0.992 15 I CA -0.752 60.520 61.300 -0.047 0.000 1.154 15 I CB 2.047 40.030 38.000 -0.029 0.000 1.315 15 I HN 0.351 nan 8.210 nan 0.000 0.448 16 V N 6.100 125.942 119.914 -0.120 0.000 2.380 16 V HA 0.223 4.344 4.120 0.002 0.000 0.272 16 V C -0.072 175.970 176.094 -0.087 0.000 1.011 16 V CA -0.675 61.502 62.300 -0.204 0.000 0.826 16 V CB 1.167 32.756 31.823 -0.389 0.000 1.040 16 V HN 0.762 nan 8.190 nan 0.000 0.441 17 N N 3.905 122.598 118.700 -0.013 0.000 2.602 17 N HA 0.434 5.174 4.740 0.002 0.000 0.238 17 N C -0.114 175.460 175.510 0.107 0.000 1.084 17 N CA -0.158 52.917 53.050 0.041 0.000 0.952 17 N CB 1.092 39.604 38.487 0.042 0.000 1.244 17 N HN 0.738 nan 8.380 nan 0.000 0.512 18 A N 3.495 126.399 122.820 0.140 0.000 2.274 18 A HA 0.468 4.788 4.320 0.002 0.000 0.309 18 A C -0.311 177.461 177.584 0.312 0.000 1.226 18 A CA -0.516 51.692 52.037 0.286 0.000 0.853 18 A CB 1.073 20.259 19.000 0.309 0.000 1.146 18 A HN 0.402 nan 8.150 nan 0.000 0.518 19 V N 3.583 123.680 119.914 0.304 0.000 2.384 19 V HA 0.226 4.347 4.120 0.002 0.000 0.287 19 V C 0.020 176.075 176.094 -0.064 0.000 1.020 19 V CA -0.877 61.490 62.300 0.113 0.000 0.850 19 V CB 1.522 33.397 31.823 0.087 0.000 0.987 19 V HN 0.892 nan 8.190 nan 0.000 0.436 20 N N 4.248 122.680 118.700 -0.448 0.000 2.555 20 N HA 0.252 4.993 4.740 0.002 0.000 0.244 20 N C 0.402 175.677 175.510 -0.391 0.000 1.114 20 N CA 0.205 52.717 53.050 -0.895 0.000 0.963 20 N CB 1.123 38.817 38.487 -1.321 0.000 1.276 20 N HN 0.812 nan 8.380 nan 0.000 0.510 21 G N 1.159 109.845 108.800 -0.189 0.000 2.553 21 G HA2 0.183 4.144 3.960 0.002 0.000 0.278 21 G HA3 0.183 4.144 3.960 0.002 0.000 0.278 21 G C -0.175 174.674 174.900 -0.085 0.000 1.349 21 G CA -0.449 44.599 45.100 -0.086 0.000 1.037 21 G HN 0.600 nan 8.290 nan 0.000 0.508 22 S N -0.963 114.711 115.700 -0.044 0.000 2.576 22 S HA 0.510 4.981 4.470 0.002 0.000 0.276 22 S C 1.256 175.850 174.600 -0.009 0.000 1.339 22 S CA 0.506 58.685 58.200 -0.035 0.000 1.039 22 S CB 0.594 63.779 63.200 -0.025 0.000 0.902 22 S HN 2.436 nan 8.310 nan 0.000 0.516 23 G N 2.631 111.426 108.800 -0.008 0.000 2.611 23 G HA2 -0.213 3.748 3.960 0.002 0.000 0.301 23 G HA3 -0.213 3.748 3.960 0.002 0.000 0.301 23 G C 0.689 175.617 174.900 0.047 0.000 1.233 23 G CA 0.249 45.362 45.100 0.021 0.000 0.993 23 G HN 1.941 nan 8.290 nan 0.000 0.553 24 G N 0.787 109.650 108.800 0.104 0.000 3.371 24 G HA2 0.355 4.316 3.960 0.002 0.000 0.248 24 G HA3 0.355 4.316 3.960 0.002 0.000 0.248 24 G C 0.472 175.509 174.900 0.229 0.000 1.161 24 G CA 0.817 46.016 45.100 0.165 0.000 0.796 24 G HN 0.776 nan 8.290 nan 0.000 0.539 25 N N 0.238 119.035 118.700 0.163 0.000 2.498 25 N HA 0.452 5.193 4.740 0.002 0.000 0.287 25 N C -1.186 174.456 175.510 0.219 0.000 1.097 25 N CA -0.389 52.755 53.050 0.158 0.000 0.973 25 N CB 1.383 39.919 38.487 0.081 0.000 1.153 25 N HN 0.223 nan 8.380 nan 0.000 0.472 26 Y N -0.605 119.777 120.300 0.137 0.000 2.609 26 Y HA 0.529 5.080 4.550 0.001 0.000 0.336 26 Y C -1.459 174.568 175.900 0.211 0.000 1.129 26 Y CA -1.067 57.131 58.100 0.164 0.000 1.040 26 Y CB 0.696 39.365 38.460 0.347 0.000 1.310 26 Y HN 0.448 nan 8.280 nan 0.000 0.460 27 S N 1.047 116.956 115.700 0.348 0.000 2.595 27 S HA 0.924 5.395 4.470 0.002 0.000 0.281 27 S C -1.821 173.020 174.600 0.402 0.000 1.117 27 S CA -0.751 57.603 58.200 0.257 0.000 0.873 27 S CB 1.814 65.106 63.200 0.152 0.000 1.108 27 S HN 1.064 nan 8.310 nan 0.000 0.477 28 V N 1.719 121.866 119.914 0.389 0.000 2.733 28 V HA 0.566 4.687 4.120 0.002 0.000 0.306 28 V C -1.383 174.955 176.094 0.406 0.000 1.084 28 V CA -0.848 61.699 62.300 0.412 0.000 0.905 28 V CB 2.043 34.167 31.823 0.502 0.000 1.010 28 V HN 0.964 nan 8.190 nan 0.000 0.424 29 N N 3.646 122.511 118.700 0.276 0.000 2.442 29 N HA 0.562 5.303 4.740 0.002 0.000 0.274 29 N C -1.218 174.402 175.510 0.184 0.000 1.002 29 N CA -0.313 52.829 53.050 0.154 0.000 0.910 29 N CB 2.495 41.010 38.487 0.047 0.000 1.244 29 N HN 0.883 nan 8.380 nan 0.000 0.492 30 W N 1.190 122.423 121.300 -0.112 0.000 2.950 30 W HA 0.720 5.380 4.660 0.001 0.000 0.340 30 W C -0.732 175.724 176.519 -0.106 0.000 1.139 30 W CA -1.102 56.126 57.345 -0.196 0.000 1.188 30 W CB 1.106 30.327 29.460 -0.398 0.000 1.426 30 W HN 0.361 nan 8.180 nan 0.000 0.531 31 S N 2.845 118.595 115.700 0.082 0.000 2.562 31 S HA 0.281 4.752 4.470 0.002 0.000 0.274 31 S C -0.575 174.052 174.600 0.046 0.000 1.160 31 S CA -0.716 57.482 58.200 -0.004 0.000 0.933 31 S CB 0.471 63.634 63.200 -0.061 0.000 1.100 31 S HN 0.864 nan 8.310 nan 0.000 0.468 32 N N 2.274 121.003 118.700 0.049 0.000 2.686 32 N HA -0.144 4.597 4.740 0.002 0.000 0.261 32 N C 0.273 175.806 175.510 0.039 0.000 1.001 32 N CA 1.649 54.717 53.050 0.029 0.000 0.764 32 N CB -1.653 36.831 38.487 -0.005 0.000 0.898 32 N HN 1.050 nan 8.380 nan 0.000 0.544 33 T N -3.797 110.819 114.554 0.103 0.000 2.849 33 T HA 0.675 5.026 4.350 0.002 0.000 0.276 33 T C 1.241 175.961 174.700 0.032 0.000 0.971 33 T CA -0.047 62.106 62.100 0.089 0.000 0.949 33 T CB 2.133 71.124 68.868 0.205 0.000 1.093 33 T HN 0.180 nan 8.240 nan 0.000 0.545 34 G N -0.223 108.605 108.800 0.047 0.000 3.434 34 G HA2 0.306 4.267 3.960 0.002 0.000 0.192 34 G HA3 0.306 4.267 3.960 0.002 0.000 0.192 34 G C -0.360 174.637 174.900 0.162 0.000 1.704 34 G CA -0.726 44.395 45.100 0.035 0.000 0.936 34 G HN 0.924 nan 8.290 nan 0.000 0.623 35 N N -0.564 118.279 118.700 0.239 0.000 2.405 35 N HA 0.562 5.303 4.740 0.002 0.000 0.299 35 N C -1.505 174.116 175.510 0.185 0.000 1.075 35 N CA -0.566 52.672 53.050 0.313 0.000 0.884 35 N CB 1.473 40.230 38.487 0.450 0.000 1.194 35 N HN 0.348 nan 8.380 nan 0.000 0.491 36 F N 0.460 120.455 119.950 0.074 0.000 2.654 36 F HA 0.649 5.177 4.527 0.002 0.000 0.308 36 F C -2.024 173.825 175.800 0.081 0.000 1.108 36 F CA -0.829 57.170 58.000 -0.001 0.000 0.957 36 F CB 0.924 39.814 39.000 -0.183 0.000 1.309 36 F HN 0.015 nan 8.300 nan 0.000 0.446 37 V N 2.933 122.987 119.914 0.232 0.000 2.612 37 V HA 0.700 4.821 4.120 0.002 0.000 0.301 37 V C -1.137 174.960 176.094 0.004 0.000 1.059 37 V CA -0.701 61.576 62.300 -0.040 0.000 0.886 37 V CB 1.506 33.234 31.823 -0.158 0.000 1.007 37 V HN 0.863 nan 8.190 nan 0.000 0.426 38 V N 3.020 122.896 119.914 -0.063 0.000 2.709 38 V HA 1.054 5.175 4.120 0.002 0.000 0.308 38 V C 0.374 176.206 176.094 -0.437 0.000 1.062 38 V CA 0.168 62.304 62.300 -0.274 0.000 0.901 38 V CB 1.874 33.644 31.823 -0.088 0.000 1.003 38 V HN 1.187 nan 8.190 nan 0.000 0.425 39 G N 3.257 111.584 108.800 -0.787 0.000 2.356 39 G HA2 0.497 4.458 3.960 0.002 0.000 0.294 39 G HA3 0.497 4.458 3.960 0.002 0.000 0.294 39 G C -2.008 172.580 174.900 -0.521 0.000 1.423 39 G CA -0.797 43.810 45.100 -0.821 0.000 0.806 39 G HN 0.517 nan 8.290 nan 0.000 0.527 40 K N -0.555 119.696 120.400 -0.248 0.000 2.318 40 K HA 0.805 5.126 4.320 0.002 0.000 0.249 40 K C 0.178 176.716 176.600 -0.104 0.000 0.942 40 K CA -0.165 56.110 56.287 -0.020 0.000 0.808 40 K CB 2.375 34.960 32.500 0.142 0.000 1.189 40 K HN 1.105 nan 8.250 nan 0.000 0.428 41 G N 1.069 109.727 108.800 -0.237 0.000 2.637 41 G HA2 0.234 4.195 3.960 0.002 0.000 0.112 41 G HA3 0.234 4.195 3.960 0.002 0.000 0.112 41 G C -1.773 172.683 174.900 -0.740 0.000 1.181 41 G CA -0.653 44.074 45.100 -0.621 0.000 1.150 41 G HN 0.459 nan 8.290 nan 0.000 0.561 42 W N 0.634 122.049 121.300 0.192 0.000 2.736 42 W HA 0.466 5.127 4.660 0.002 0.000 0.335 42 W C 0.799 177.357 176.519 0.064 0.000 1.059 42 W CA -0.273 57.162 57.345 0.151 0.000 1.226 42 W CB 1.747 31.261 29.460 0.091 0.000 1.416 42 W HN 0.503 nan 8.180 nan 0.000 0.505 43 T N 1.222 115.915 114.554 0.232 0.000 2.788 43 T HA -0.093 4.258 4.350 0.002 0.000 0.268 43 T C 0.698 175.417 174.700 0.033 0.000 1.044 43 T CA 1.480 63.587 62.100 0.011 0.000 1.139 43 T CB -0.032 68.925 68.868 0.148 0.000 0.867 43 T HN 0.210 nan 8.240 nan 0.000 0.454 44 T N 1.735 116.375 114.554 0.144 0.000 2.815 44 T HA 0.564 4.915 4.350 0.002 0.000 0.289 44 T C 0.411 175.189 174.700 0.130 0.000 1.000 44 T CA -0.767 61.406 62.100 0.123 0.000 0.958 44 T CB 1.563 70.484 68.868 0.087 0.000 0.944 44 T HN 0.265 nan 8.240 nan 0.000 0.442 45 G N 1.535 110.452 108.800 0.194 0.000 2.606 45 G HA2 0.487 4.448 3.960 0.002 0.000 0.252 45 G HA3 0.487 4.448 3.960 0.002 0.000 0.252 45 G C -0.436 174.297 174.900 -0.277 0.000 1.206 45 G CA -0.375 44.824 45.100 0.165 0.000 0.861 45 G HN 0.698 nan 8.290 nan 0.000 0.561 46 S N 0.187 115.578 115.700 -0.514 0.000 2.540 46 S HA 0.618 5.089 4.470 0.002 0.000 0.275 46 S C -2.023 172.103 174.600 -0.790 0.000 1.123 46 S CA -1.249 56.424 58.200 -0.879 0.000 0.907 46 S CB 2.533 65.455 63.200 -0.463 0.000 1.081 46 S HN 0.317 nan 8.310 nan 0.000 0.476 47 P HA 0.165 nan 4.420 nan 0.000 0.241 47 P C 0.343 177.263 177.300 -0.634 0.000 1.191 47 P CA 0.458 63.109 63.100 -0.748 0.000 0.771 47 P CB -0.155 31.040 31.700 -0.842 0.000 0.929 48 F N -0.537 119.277 119.950 -0.227 0.000 2.678 48 F HA 0.313 4.841 4.527 0.001 0.000 0.305 48 F C 1.457 177.168 175.800 -0.148 0.000 1.090 48 F CA -0.962 56.932 58.000 -0.176 0.000 1.272 48 F CB -0.407 38.484 39.000 -0.181 0.000 1.060 48 F HN -0.230 nan 8.300 nan 0.000 0.576 49 R N 0.681 121.160 120.500 -0.035 0.000 2.543 49 R HA 0.294 4.635 4.340 0.002 0.000 0.277 49 R C -0.572 175.689 176.300 -0.065 0.000 1.074 49 R CA 0.261 56.280 56.100 -0.136 0.000 1.076 49 R CB 0.528 30.627 30.300 -0.335 0.000 0.993 49 R HN -0.047 nan 8.270 nan 0.000 0.459 50 T N 5.790 120.280 114.554 -0.106 0.000 2.788 50 T HA 0.357 4.708 4.350 0.002 0.000 0.296 50 T C -0.337 174.307 174.700 -0.094 0.000 1.009 50 T CA -0.472 61.596 62.100 -0.053 0.000 0.949 50 T CB 0.520 69.371 68.868 -0.029 0.000 0.946 50 T HN 0.376 nan 8.240 nan 0.000 0.453 51 I N 4.370 124.915 120.570 -0.042 0.000 2.353 51 I HA 0.299 4.470 4.170 0.002 0.000 0.293 51 I C 0.497 176.591 176.117 -0.038 0.000 0.992 51 I CA -0.346 60.961 61.300 0.011 0.000 1.268 51 I CB 0.806 38.872 38.000 0.109 0.000 1.387 51 I HN 0.478 nan 8.210 nan 0.000 0.478 52 N N 6.294 124.853 118.700 -0.235 0.000 2.361 52 N HA 0.578 5.319 4.740 0.002 0.000 0.302 52 N C -1.266 173.787 175.510 -0.762 0.000 1.074 52 N CA -0.529 52.099 53.050 -0.703 0.000 0.850 52 N CB 2.511 40.118 38.487 -1.467 0.000 1.228 52 N HN 0.590 nan 8.380 nan 0.000 0.491 53 Y N -1.093 118.752 120.300 -0.758 0.000 2.656 53 Y HA 0.465 5.016 4.550 0.001 0.000 0.334 53 Y C -1.825 174.039 175.900 -0.060 0.000 1.179 53 Y CA -1.184 56.705 58.100 -0.353 0.000 1.050 53 Y CB 1.343 39.762 38.460 -0.068 0.000 1.308 53 Y HN 0.489 nan 8.280 nan 0.000 0.456 54 N N 1.278 120.148 118.700 0.283 0.000 2.533 54 N HA 0.654 5.395 4.740 0.002 0.000 0.289 54 N C -1.703 173.983 175.510 0.294 0.000 1.103 54 N CA -0.477 52.711 53.050 0.229 0.000 0.877 54 N CB 1.607 40.303 38.487 0.349 0.000 1.419 54 N HN 1.045 nan 8.380 nan 0.000 0.517 55 A N 2.601 125.594 122.820 0.289 0.000 2.666 55 A HA 0.392 4.713 4.320 0.002 0.000 0.312 55 A C 1.366 179.074 177.584 0.207 0.000 1.471 55 A CA -0.211 51.982 52.037 0.261 0.000 1.134 55 A CB -0.219 18.951 19.000 0.283 0.000 1.129 55 A HN 0.871 nan 8.150 nan 0.000 0.539 56 G N 1.261 110.161 108.800 0.166 0.000 2.432 56 G HA2 0.150 4.111 3.960 0.002 0.000 0.219 56 G HA3 0.150 4.111 3.960 0.002 0.000 0.219 56 G C 0.448 175.436 174.900 0.147 0.000 1.135 56 G CA 1.197 46.377 45.100 0.133 0.000 0.767 56 G HN 0.670 nan 8.290 nan 0.000 0.550 57 V N -0.315 119.710 119.914 0.185 0.000 2.623 57 V HA 0.477 4.598 4.120 0.002 0.000 0.304 57 V C -1.441 174.871 176.094 0.363 0.000 1.054 57 V CA -0.982 61.441 62.300 0.205 0.000 0.882 57 V CB 2.199 34.105 31.823 0.139 0.000 1.002 57 V HN 0.352 nan 8.190 nan 0.000 0.424 58 W N 6.099 127.463 121.300 0.106 0.000 2.533 58 W HA 0.691 5.352 4.660 0.001 0.000 0.291 58 W C -0.727 175.856 176.519 0.107 0.000 1.013 58 W CA -0.670 56.760 57.345 0.141 0.000 1.436 58 W CB 1.685 31.231 29.460 0.143 0.000 1.291 58 W HN 0.636 nan 8.180 nan 0.000 0.396 59 A N 7.439 130.021 122.820 -0.398 0.000 3.258 59 A HA 0.389 4.710 4.320 0.002 0.000 0.318 59 A C -2.723 174.530 177.584 -0.552 0.000 0.990 59 A CA -1.081 50.706 52.037 -0.418 0.000 0.885 59 A CB 0.336 19.202 19.000 -0.224 0.000 1.090 59 A HN 0.245 nan 8.150 nan 0.000 0.479 60 P HA 0.225 nan 4.420 nan 0.000 0.279 60 P C -0.099 177.049 177.300 -0.253 0.000 1.239 60 P CA -0.189 62.659 63.100 -0.419 0.000 0.789 60 P CB 1.222 32.747 31.700 -0.292 0.000 0.933 61 N N 0.466 119.044 118.700 -0.203 0.000 2.325 61 N HA 0.113 4.854 4.740 0.002 0.000 0.182 61 N C 1.084 176.584 175.510 -0.015 0.000 1.088 61 N CA 0.572 53.548 53.050 -0.124 0.000 0.879 61 N CB 0.504 38.893 38.487 -0.164 0.000 0.983 61 N HN 0.610 nan 8.380 nan 0.000 0.471 62 G N -0.428 108.409 108.800 0.061 0.000 3.198 62 G HA2 0.139 4.100 3.960 0.002 0.000 0.166 62 G HA3 0.139 4.100 3.960 0.002 0.000 0.166 62 G C -0.978 174.050 174.900 0.215 0.000 1.134 62 G CA -0.605 44.571 45.100 0.127 0.000 0.941 62 G HN 0.143 nan 8.290 nan 0.000 0.639 63 N N 0.439 119.273 118.700 0.223 0.000 2.405 63 N HA 0.487 5.228 4.740 0.002 0.000 0.260 63 N C -0.212 175.412 175.510 0.190 0.000 1.152 63 N CA 0.086 53.281 53.050 0.241 0.000 0.948 63 N CB 0.320 38.926 38.487 0.199 0.000 1.111 63 N HN 0.705 nan 8.380 nan 0.000 0.485 64 G N 2.418 111.361 108.800 0.237 0.000 2.742 64 G HA2 0.432 4.393 3.960 0.002 0.000 0.296 64 G HA3 0.432 4.393 3.960 0.002 0.000 0.296 64 G C -2.085 173.134 174.900 0.532 0.000 1.436 64 G CA -0.382 44.855 45.100 0.228 0.000 0.928 64 G HN 0.383 nan 8.290 nan 0.000 0.520 65 Y N 0.134 120.743 120.300 0.515 0.000 2.446 65 Y HA 0.629 5.180 4.550 0.002 0.000 0.345 65 Y C -0.326 175.706 175.900 0.221 0.000 0.984 65 Y CA -1.797 56.573 58.100 0.451 0.000 1.058 65 Y CB 2.330 40.971 38.460 0.302 0.000 1.220 65 Y HN 0.468 nan 8.280 nan 0.000 0.455 66 L N 3.142 124.375 121.223 0.017 0.000 2.272 66 L HA 0.698 5.039 4.340 0.002 0.000 0.284 66 L C -0.278 176.538 176.870 -0.090 0.000 1.045 66 L CA 0.207 54.805 54.840 -0.403 0.000 0.842 66 L CB 0.442 41.831 42.059 -1.116 0.000 1.224 66 L HN 0.743 nan 8.230 nan 0.000 0.430 67 T N 4.237 118.799 114.554 0.013 0.000 2.932 67 T HA 0.415 4.766 4.350 0.002 0.000 0.318 67 T C -1.221 173.526 174.700 0.078 0.000 1.265 67 T CA -0.646 61.523 62.100 0.114 0.000 1.036 67 T CB 0.933 69.997 68.868 0.327 0.000 1.209 67 T HN 0.526 nan 8.240 nan 0.000 0.484 68 L N 4.721 125.982 121.223 0.064 0.000 2.453 68 L HA 0.613 4.954 4.340 0.002 0.000 0.272 68 L C -1.265 175.635 176.870 0.050 0.000 1.182 68 L CA 0.179 55.038 54.840 0.032 0.000 0.858 68 L CB 0.159 42.202 42.059 -0.028 0.000 1.120 68 L HN 0.735 nan 8.230 nan 0.000 0.474 69 Y N 4.317 124.486 120.300 -0.219 0.000 2.470 69 Y HA 0.758 5.309 4.550 0.001 0.000 0.341 69 Y C -0.244 175.265 175.900 -0.652 0.000 1.021 69 Y CA -0.104 57.684 58.100 -0.521 0.000 1.025 69 Y CB 1.865 40.124 38.460 -0.334 0.000 1.266 69 Y HN 0.791 nan 8.280 nan 0.000 0.448 70 G N 2.394 110.009 108.800 -1.975 0.000 2.550 70 G HA2 0.474 4.435 3.960 0.002 0.000 0.293 70 G HA3 0.474 4.435 3.960 0.002 0.000 0.293 70 G C -2.546 171.171 174.900 -1.970 0.000 1.402 70 G CA -0.863 43.195 45.100 -1.737 0.000 0.784 70 G HN 0.575 nan 8.290 nan 0.000 0.482 71 W N -0.511 120.048 121.300 -1.236 0.000 3.031 71 W HA 0.707 5.368 4.660 0.002 0.000 0.337 71 W C 0.086 176.254 176.519 -0.585 0.000 1.187 71 W CA -0.338 56.461 57.345 -0.911 0.000 1.166 71 W CB 2.460 31.354 29.460 -0.943 0.000 1.437 71 W HN 0.777 nan 8.180 nan 0.000 0.551 72 T N -1.067 113.334 114.554 -0.256 0.000 2.896 72 T HA 0.787 5.138 4.350 0.002 0.000 0.297 72 T C -0.733 173.804 174.700 -0.272 0.000 1.108 72 T CA -1.171 60.694 62.100 -0.391 0.000 1.004 72 T CB 2.191 70.670 68.868 -0.648 0.000 1.159 72 T HN 0.450 nan 8.240 nan 0.000 0.499 73 R N 0.359 120.706 120.500 -0.256 0.000 2.873 73 R HA 0.690 5.030 4.340 0.002 0.000 0.264 73 R C -0.404 175.798 176.300 -0.163 0.000 1.026 73 R CA -0.965 55.019 56.100 -0.193 0.000 1.002 73 R CB 1.697 31.894 30.300 -0.171 0.000 1.174 73 R HN 0.917 nan 8.270 nan 0.000 0.488 74 S N 0.900 116.526 115.700 -0.123 0.000 3.527 74 S HA -0.089 4.382 4.470 0.002 0.000 0.409 74 S C -2.239 172.303 174.600 -0.096 0.000 0.900 74 S CA 0.152 58.297 58.200 -0.090 0.000 1.320 74 S CB -1.378 61.781 63.200 -0.069 0.000 0.915 74 S HN 0.498 nan 8.310 nan 0.000 0.575 75 P HA 0.537 nan 4.420 nan 0.000 0.283 75 P C -0.175 177.041 177.300 -0.141 0.000 1.278 75 P CA -1.037 62.004 63.100 -0.100 0.000 0.834 75 P CB 0.642 32.298 31.700 -0.073 0.000 1.150 76 L N 1.458 122.614 121.223 -0.111 0.000 2.456 76 L HA 0.278 4.619 4.340 0.002 0.000 0.277 76 L C -0.423 176.372 176.870 -0.125 0.000 1.124 76 L CA 0.500 55.273 54.840 -0.111 0.000 0.880 76 L CB -1.266 40.740 42.059 -0.088 0.000 1.192 76 L HN 0.190 nan 8.230 nan 0.000 0.463 77 I N 4.604 125.047 120.570 -0.212 0.000 2.569 77 I HA 0.315 4.486 4.170 0.002 0.000 0.290 77 I C -0.565 175.161 176.117 -0.653 0.000 1.088 77 I CA -0.629 60.417 61.300 -0.423 0.000 1.047 77 I CB 2.174 39.797 38.000 -0.629 0.000 1.237 77 I HN 0.514 nan 8.210 nan 0.000 0.421 78 E N 6.450 126.072 120.200 -0.962 0.000 2.134 78 E HA 0.366 4.717 4.350 0.002 0.000 0.278 78 E C -1.716 174.196 176.600 -1.147 0.000 0.959 78 E CA -0.558 54.853 56.400 -1.647 0.000 0.783 78 E CB 1.087 29.697 29.700 -1.817 0.000 1.095 78 E HN 0.465 nan 8.360 nan 0.000 0.399 79 Y N 2.465 122.042 120.300 -1.205 0.000 2.549 79 Y HA 0.754 5.305 4.550 0.002 0.000 0.339 79 Y C -1.423 173.942 175.900 -0.891 0.000 1.053 79 Y CA -1.406 56.234 58.100 -0.767 0.000 1.105 79 Y CB 0.945 39.260 38.460 -0.241 0.000 1.258 79 Y HN 0.227 nan 8.280 nan 0.000 0.478 80 F N 0.183 120.080 119.950 -0.088 0.000 2.601 80 F HA 0.638 5.166 4.527 0.002 0.000 0.309 80 F C -1.172 174.796 175.800 0.279 0.000 1.089 80 F CA -1.356 56.633 58.000 -0.017 0.000 0.940 80 F CB 2.433 41.239 39.000 -0.322 0.000 1.273 80 F HN 0.360 nan 8.300 nan 0.000 0.450 81 V N 3.301 123.454 119.914 0.399 0.000 2.327 81 V HA 0.313 4.434 4.120 0.002 0.000 0.272 81 V C -0.745 175.530 176.094 0.300 0.000 1.019 81 V CA -0.723 61.727 62.300 0.250 0.000 0.814 81 V CB 1.254 33.021 31.823 -0.094 0.000 1.040 81 V HN 0.551 nan 8.190 nan 0.000 0.440 82 V N 3.613 123.773 119.914 0.410 0.000 2.408 82 V HA 0.265 4.386 4.120 0.002 0.000 0.267 82 V C 0.787 177.151 176.094 0.450 0.000 1.047 82 V CA 0.057 62.581 62.300 0.374 0.000 0.937 82 V CB 1.282 33.277 31.823 0.288 0.000 0.999 82 V HN 0.740 nan 8.190 nan 0.000 0.472 83 D N 1.825 122.422 120.400 0.329 0.000 2.338 83 D HA 0.144 4.785 4.640 0.002 0.000 0.208 83 D C 0.863 177.263 176.300 0.166 0.000 0.997 83 D CA 0.829 55.001 54.000 0.287 0.000 0.880 83 D CB 0.878 41.836 40.800 0.263 0.000 0.980 83 D HN 0.563 nan 8.370 nan 0.000 0.509 84 S N -1.503 114.275 115.700 0.129 0.000 2.596 84 S HA 0.637 5.108 4.470 0.002 0.000 0.270 84 S C -1.962 172.876 174.600 0.396 0.000 1.155 84 S CA -0.913 57.269 58.200 -0.029 0.000 0.827 84 S CB 0.715 63.754 63.200 -0.268 0.000 1.130 84 S HN 0.180 nan 8.310 nan 0.000 0.467 85 W N 0.235 121.818 121.300 0.472 0.000 2.940 85 W HA 0.824 5.484 4.660 0.001 0.000 0.394 85 W C 0.186 177.074 176.519 0.615 0.000 1.155 85 W CA -0.398 57.326 57.345 0.633 0.000 1.165 85 W CB -0.026 29.690 29.460 0.426 0.000 1.492 85 W HN 0.805 nan 8.180 nan 0.000 0.593 86 G N -0.038 109.214 108.800 0.753 0.000 3.226 86 G HA2 0.301 4.261 3.960 0.002 0.000 0.190 86 G HA3 0.301 4.261 3.960 0.002 0.000 0.190 86 G C 0.799 175.966 174.900 0.445 0.000 1.988 86 G CA 0.624 45.976 45.100 0.420 0.000 0.859 86 G HN 0.837 nan 8.290 nan 0.000 0.631 87 T N -3.071 111.714 114.554 0.384 0.000 3.081 87 T HA 0.188 4.539 4.350 0.002 0.000 0.255 87 T C 0.104 175.059 174.700 0.426 0.000 1.113 87 T CA 0.407 62.710 62.100 0.338 0.000 1.082 87 T CB -0.097 68.907 68.868 0.227 0.000 0.939 87 T HN 0.239 nan 8.240 nan 0.000 0.506 88 Y N 1.742 122.244 120.300 0.336 0.000 2.338 88 Y HA 0.574 5.125 4.550 0.002 0.000 0.333 88 Y C -0.361 175.553 175.900 0.023 0.000 0.968 88 Y CA -2.200 56.008 58.100 0.180 0.000 1.123 88 Y CB 1.403 39.952 38.460 0.148 0.000 1.165 88 Y HN -0.030 nan 8.280 nan 0.000 0.452 89 R N 8.278 128.223 120.500 -0.926 0.000 2.202 89 R HA 0.412 4.753 4.340 0.002 0.000 0.334 89 R C -2.654 172.714 176.300 -1.554 0.000 1.036 89 R CA -1.941 53.256 56.100 -1.506 0.000 0.878 89 R CB 0.648 30.122 30.300 -1.377 0.000 1.067 89 R HN 0.462 nan 8.270 nan 0.000 0.457 90 P HA 0.052 nan 4.420 nan 0.000 0.271 90 P C -0.914 175.672 177.300 -1.190 0.000 1.216 90 P CA 0.055 62.401 63.100 -1.257 0.000 0.771 90 P CB 1.408 32.285 31.700 -1.372 0.000 0.864 91 T N -0.275 113.590 114.554 -1.148 0.000 2.812 91 T HA 0.839 5.190 4.350 0.002 0.000 0.294 91 T C -0.125 173.865 174.700 -1.185 0.000 1.159 91 T CA -0.407 60.815 62.100 -1.463 0.000 1.008 91 T CB 1.934 70.170 68.868 -1.054 0.000 1.289 91 T HN 0.546 nan 8.240 nan 0.000 0.514 92 G N -0.119 107.961 108.800 -1.199 0.000 2.635 92 G HA2 0.503 4.463 3.960 0.002 0.000 0.194 92 G HA3 0.503 4.463 3.960 0.002 0.000 0.194 92 G C -1.033 173.795 174.900 -0.121 0.000 1.198 92 G CA -0.493 44.325 45.100 -0.470 0.000 0.972 92 G HN 0.872 nan 8.290 nan 0.000 0.520 93 T N 1.445 116.033 114.554 0.056 0.000 2.738 93 T HA 0.300 4.651 4.350 0.002 0.000 0.293 93 T C -0.433 174.427 174.700 0.266 0.000 0.913 93 T CA 0.178 62.360 62.100 0.138 0.000 1.103 93 T CB 0.165 69.077 68.868 0.074 0.000 0.880 93 T HN 0.379 nan 8.240 nan 0.000 0.526 94 Y N 3.973 124.389 120.300 0.192 0.000 2.620 94 Y HA 0.080 4.631 4.550 0.002 0.000 0.330 94 Y C 1.215 177.060 175.900 -0.092 0.000 1.186 94 Y CA 0.332 58.467 58.100 0.058 0.000 1.467 94 Y CB 0.526 39.014 38.460 0.047 0.000 1.262 94 Y HN 0.489 nan 8.280 nan 0.000 0.550 95 K N 3.913 123.787 120.400 -0.877 0.000 2.424 95 K HA 0.401 4.722 4.320 0.002 0.000 0.198 95 K C 0.526 176.417 176.600 -1.182 0.000 1.190 95 K CA 0.690 56.489 56.287 -0.813 0.000 0.935 95 K CB 1.076 33.156 32.500 -0.701 0.000 1.087 95 K HN 0.918 nan 8.250 nan 0.000 0.524 96 G N 0.716 108.591 108.800 -1.541 0.000 2.367 96 G HA2 0.099 4.060 3.960 0.002 0.000 0.272 96 G HA3 0.099 4.060 3.960 0.002 0.000 0.272 96 G C -1.286 173.288 174.900 -0.543 0.000 1.271 96 G CA -0.204 44.346 45.100 -0.917 0.000 0.893 96 G HN 0.055 nan 8.290 nan 0.000 0.485 97 T N -3.064 111.420 114.554 -0.117 0.000 2.901 97 T HA 0.826 5.177 4.350 0.002 0.000 0.293 97 T C -1.324 173.414 174.700 0.064 0.000 1.084 97 T CA -0.378 61.731 62.100 0.014 0.000 1.008 97 T CB 1.858 70.785 68.868 0.099 0.000 1.170 97 T HN 2.015 nan 8.240 nan 0.000 0.509 98 V N 0.761 120.732 119.914 0.095 0.000 2.733 98 V HA 0.730 4.851 4.120 0.002 0.000 0.306 98 V C -1.767 174.381 176.094 0.089 0.000 1.084 98 V CA -0.850 61.469 62.300 0.032 0.000 0.905 98 V CB 2.110 33.872 31.823 -0.102 0.000 1.010 98 V HN 0.952 nan 8.190 nan 0.000 0.424 99 K N 3.375 123.798 120.400 0.038 0.000 2.211 99 K HA 0.800 5.121 4.320 0.002 0.000 0.275 99 K C -0.598 176.019 176.600 0.029 0.000 1.024 99 K CA 0.162 56.497 56.287 0.080 0.000 0.887 99 K CB 1.490 34.019 32.500 0.048 0.000 1.084 99 K HN 0.761 nan 8.250 nan 0.000 0.463 100 S N 2.544 118.322 115.700 0.130 0.000 2.543 100 S HA 0.230 4.701 4.470 0.002 0.000 0.273 100 S C -1.486 173.238 174.600 0.206 0.000 1.152 100 S CA -0.717 57.520 58.200 0.061 0.000 0.910 100 S CB 0.534 63.621 63.200 -0.187 0.000 1.105 100 S HN 0.798 nan 8.310 nan 0.000 0.465 101 D N 2.898 123.373 120.400 0.125 0.000 2.689 101 D HA -0.186 4.455 4.640 0.002 0.000 0.237 101 D C 0.967 177.351 176.300 0.139 0.000 1.148 101 D CA 1.651 55.731 54.000 0.135 0.000 0.656 101 D CB -1.481 39.425 40.800 0.176 0.000 1.050 101 D HN 1.528 nan 8.370 nan 0.000 0.426 102 G N -1.315 107.550 108.800 0.107 0.000 2.179 102 G HA2 -0.197 3.764 3.960 0.002 0.000 0.260 102 G HA3 -0.197 3.764 3.960 0.002 0.000 0.260 102 G C 0.547 175.497 174.900 0.082 0.000 0.977 102 G CA 0.647 45.796 45.100 0.082 0.000 0.641 102 G HN 0.971 nan 8.290 nan 0.000 0.533 103 G N -1.538 107.340 108.800 0.130 0.000 2.630 103 G HA2 0.691 4.652 3.960 0.002 0.000 0.296 103 G HA3 0.691 4.652 3.960 0.002 0.000 0.296 103 G C -0.740 174.210 174.900 0.083 0.000 1.285 103 G CA 0.323 45.449 45.100 0.043 0.000 0.958 103 G HN 0.585 nan 8.290 nan 0.000 0.479 104 T N 0.654 115.191 114.554 -0.027 0.000 2.779 104 T HA 0.534 4.885 4.350 0.002 0.000 0.280 104 T C -1.376 173.325 174.700 0.003 0.000 0.987 104 T CA 0.050 62.193 62.100 0.072 0.000 0.966 104 T CB 0.754 69.658 68.868 0.060 0.000 0.933 104 T HN 0.305 nan 8.240 nan 0.000 0.442 105 Y N 1.036 121.412 120.300 0.126 0.000 2.429 105 Y HA 0.412 4.962 4.550 0.001 0.000 0.342 105 Y C 0.400 176.349 175.900 0.081 0.000 1.004 105 Y CA -1.318 56.879 58.100 0.161 0.000 1.075 105 Y CB 1.180 39.805 38.460 0.276 0.000 1.214 105 Y HN 0.506 nan 8.280 nan 0.000 0.455 106 D N 2.754 123.254 120.400 0.166 0.000 2.255 106 D HA 0.368 5.009 4.640 0.002 0.000 0.249 106 D C -0.434 175.689 176.300 -0.296 0.000 1.078 106 D CA 0.007 53.940 54.000 -0.113 0.000 0.896 106 D CB 1.626 42.279 40.800 -0.245 0.000 1.194 106 D HN 0.395 nan 8.370 nan 0.000 0.429 107 I N 2.448 122.713 120.570 -0.507 0.000 2.336 107 I HA 0.249 4.420 4.170 0.002 0.000 0.292 107 I C -0.716 175.027 176.117 -0.622 0.000 0.991 107 I CA -0.574 60.503 61.300 -0.372 0.000 1.227 107 I CB 0.608 38.455 38.000 -0.256 0.000 1.366 107 I HN 0.188 nan 8.210 nan 0.000 0.466 108 Y N 2.676 122.943 120.300 -0.054 0.000 2.581 108 Y HA 0.625 5.176 4.550 0.001 0.000 0.345 108 Y C 0.232 176.148 175.900 0.027 0.000 1.036 108 Y CA -1.053 57.002 58.100 -0.074 0.000 1.042 108 Y CB 2.249 40.622 38.460 -0.145 0.000 1.289 108 Y HN 0.500 nan 8.280 nan 0.000 0.471 109 T N -1.511 113.167 114.554 0.208 0.000 2.876 109 T HA 0.841 5.192 4.350 0.002 0.000 0.289 109 T C -0.542 174.272 174.700 0.191 0.000 1.014 109 T CA -0.664 61.565 62.100 0.215 0.000 0.986 109 T CB 1.808 70.729 68.868 0.089 0.000 1.021 109 T HN 0.817 nan 8.240 nan 0.000 0.458 110 T N -1.050 113.646 114.554 0.237 0.000 2.841 110 T HA 0.761 5.112 4.350 0.002 0.000 0.296 110 T C -0.864 173.856 174.700 0.034 0.000 1.166 110 T CA -0.823 61.356 62.100 0.132 0.000 1.007 110 T CB 1.750 70.721 68.868 0.171 0.000 1.253 110 T HN 0.716 nan 8.240 nan 0.000 0.511 111 T N 1.574 116.078 114.554 -0.084 0.000 2.861 111 T HA 0.652 5.003 4.350 0.002 0.000 0.287 111 T C -0.743 173.620 174.700 -0.561 0.000 1.003 111 T CA -0.962 60.926 62.100 -0.354 0.000 0.977 111 T CB 1.378 69.983 68.868 -0.438 0.000 0.996 111 T HN 0.505 nan 8.240 nan 0.000 0.448 112 R N 1.867 121.869 120.500 -0.829 0.000 2.460 112 R HA 0.451 4.792 4.340 0.002 0.000 0.303 112 R C -1.363 174.416 176.300 -0.869 0.000 0.968 112 R CA -0.582 55.038 56.100 -0.800 0.000 0.889 112 R CB 1.303 30.941 30.300 -1.104 0.000 1.123 112 R HN 0.637 nan 8.270 nan 0.000 0.455 113 Y N 0.983 121.151 120.300 -0.220 0.000 2.341 113 Y HA 0.128 4.678 4.550 0.001 0.000 0.338 113 Y C 0.813 176.675 175.900 -0.063 0.000 0.965 113 Y CA -0.990 57.037 58.100 -0.122 0.000 1.108 113 Y CB 1.301 39.716 38.460 -0.075 0.000 1.180 113 Y HN 0.665 nan 8.280 nan 0.000 0.458 114 N N 1.224 119.985 118.700 0.103 0.000 2.714 114 N HA -0.211 4.530 4.740 0.002 0.000 0.252 114 N C -1.329 174.244 175.510 0.105 0.000 1.014 114 N CA 0.716 53.827 53.050 0.103 0.000 0.735 114 N CB -0.661 37.887 38.487 0.101 0.000 0.924 114 N HN 0.816 nan 8.380 nan 0.000 0.540 115 A N 0.093 122.982 122.820 0.115 0.000 2.330 115 A HA 0.820 5.140 4.320 0.002 0.000 0.329 115 A C -2.531 175.226 177.584 0.287 0.000 1.135 115 A CA -1.473 50.670 52.037 0.177 0.000 0.817 115 A CB 1.165 20.229 19.000 0.108 0.000 1.269 115 A HN 0.201 nan 8.150 nan 0.000 0.469 116 P HA 0.222 nan 4.420 nan 0.000 0.271 116 P C -0.105 177.255 177.300 0.099 0.000 1.216 116 P CA 0.157 63.347 63.100 0.151 0.000 0.771 116 P CB 1.070 32.863 31.700 0.155 0.000 0.864 117 S N 2.326 117.949 115.700 -0.129 0.000 2.798 117 S HA 0.387 4.858 4.470 0.002 0.000 0.312 117 S C 1.151 175.253 174.600 -0.829 0.000 1.122 117 S CA -0.789 57.079 58.200 -0.554 0.000 0.949 117 S CB 0.531 63.364 63.200 -0.611 0.000 1.235 117 S HN 0.386 nan 8.310 nan 0.000 0.552 118 I N 0.330 119.966 120.570 -1.557 0.000 2.335 118 I HA -0.160 4.011 4.170 0.002 0.000 0.251 118 I C 0.908 176.636 176.117 -0.649 0.000 1.129 118 I CA 1.765 62.319 61.300 -1.243 0.000 1.402 118 I CB -0.241 36.707 38.000 -1.754 0.000 1.069 118 I HN 0.615 nan 8.210 nan 0.000 0.424 119 D N 1.414 121.478 120.400 -0.559 0.000 2.363 119 D HA 0.149 4.790 4.640 0.002 0.000 0.220 119 D C 1.020 177.193 176.300 -0.211 0.000 0.994 119 D CA 1.096 54.904 54.000 -0.320 0.000 0.890 119 D CB 0.029 40.666 40.800 -0.271 0.000 0.906 119 D HN 0.615 nan 8.370 nan 0.000 0.530 120 G N 0.661 109.329 108.800 -0.219 0.000 2.685 120 G HA2 -0.145 3.816 3.960 0.002 0.000 0.387 120 G HA3 -0.145 3.816 3.960 0.002 0.000 0.387 120 G C -0.445 174.417 174.900 -0.063 0.000 1.324 120 G CA -0.461 44.578 45.100 -0.102 0.000 0.878 120 G HN 0.169 nan 8.290 nan 0.000 0.527 121 D N -1.183 119.215 120.400 -0.003 0.000 3.824 121 D HA -0.161 4.480 4.640 0.002 0.000 0.275 121 D C 0.763 177.085 176.300 0.037 0.000 2.108 121 D CA 1.454 55.466 54.000 0.020 0.000 1.125 121 D CB -0.306 40.495 40.800 0.003 0.000 0.951 121 D HN 0.859 nan 8.370 nan 0.000 1.140 122 R N -0.815 119.717 120.500 0.053 0.000 2.807 122 R HA 0.798 5.138 4.340 0.002 0.000 0.276 122 R C -0.174 176.183 176.300 0.095 0.000 0.979 122 R CA -0.549 55.606 56.100 0.092 0.000 0.928 122 R CB 2.509 32.868 30.300 0.099 0.000 1.191 122 R HN 0.482 nan 8.270 nan 0.000 0.471 123 T N -0.549 114.098 114.554 0.154 0.000 2.693 123 T HA 0.308 4.659 4.350 0.002 0.000 0.304 123 T C -1.395 173.410 174.700 0.175 0.000 1.471 123 T CA -0.453 61.737 62.100 0.150 0.000 0.993 123 T CB 1.775 70.720 68.868 0.128 0.000 1.554 123 T HN 0.443 nan 8.240 nan 0.000 0.496 124 T N 2.718 117.337 114.554 0.109 0.000 2.758 124 T HA 0.732 5.083 4.350 0.002 0.000 0.285 124 T C -0.995 173.713 174.700 0.013 0.000 0.981 124 T CA -0.313 61.751 62.100 -0.061 0.000 0.965 124 T CB -0.248 68.591 68.868 -0.049 0.000 0.927 124 T HN 0.456 nan 8.240 nan 0.000 0.448 125 F N -0.558 119.300 119.950 -0.154 0.000 2.662 125 F HA 0.772 5.300 4.527 0.002 0.000 0.312 125 F C -0.321 175.364 175.800 -0.193 0.000 1.113 125 F CA -1.259 56.660 58.000 -0.135 0.000 0.951 125 F CB 0.730 39.702 39.000 -0.046 0.000 1.344 125 F HN 0.230 nan 8.300 nan 0.000 0.462 126 T N 1.141 115.711 114.554 0.025 0.000 2.909 126 T HA 0.459 4.810 4.350 0.002 0.000 0.286 126 T C -0.830 173.807 174.700 -0.105 0.000 1.002 126 T CA -0.595 61.456 62.100 -0.082 0.000 1.074 126 T CB 1.271 70.092 68.868 -0.077 0.000 0.984 126 T HN 0.585 nan 8.240 nan 0.000 0.495 127 Q N 1.198 120.954 119.800 -0.074 0.000 2.353 127 Q HA 0.433 4.774 4.340 0.002 0.000 0.268 127 Q C -1.430 174.557 176.000 -0.021 0.000 1.045 127 Q CA -0.916 54.804 55.803 -0.138 0.000 0.811 127 Q CB 1.779 30.520 28.738 0.006 0.000 1.305 127 Q HN 0.532 nan 8.270 nan 0.000 0.447 128 Y N 0.865 120.928 120.300 -0.396 0.000 2.341 128 Y HA 0.430 4.981 4.550 0.002 0.000 0.337 128 Y C -0.817 174.773 175.900 -0.517 0.000 1.014 128 Y CA -1.572 56.186 58.100 -0.570 0.000 1.111 128 Y CB 0.846 38.676 38.460 -1.051 0.000 1.194 128 Y HN 0.561 nan 8.280 nan 0.000 0.462 129 W N 0.363 121.574 121.300 -0.148 0.000 2.936 129 W HA 0.655 5.316 4.660 0.002 0.000 0.338 129 W C -0.603 176.051 176.519 0.226 0.000 1.121 129 W CA -0.684 56.731 57.345 0.117 0.000 1.209 129 W CB 1.967 31.502 29.460 0.124 0.000 1.420 129 W HN 0.187 nan 8.180 nan 0.000 0.516 130 S N 1.706 117.830 115.700 0.707 0.000 2.707 130 S HA 0.623 5.094 4.470 0.002 0.000 0.312 130 S C -1.221 173.750 174.600 0.618 0.000 1.116 130 S CA -0.593 57.992 58.200 0.642 0.000 1.078 130 S CB 0.782 64.336 63.200 0.590 0.000 0.997 130 S HN 0.210 nan 8.310 nan 0.000 0.477 131 V N 4.505 124.741 119.914 0.538 0.000 2.409 131 V HA 0.456 4.577 4.120 0.002 0.000 0.291 131 V C 0.480 176.781 176.094 0.345 0.000 1.020 131 V CA -0.969 61.579 62.300 0.414 0.000 0.848 131 V CB 1.410 33.340 31.823 0.177 0.000 0.990 131 V HN 0.740 nan 8.190 nan 0.000 0.430 132 R N 2.456 123.123 120.500 0.278 0.000 2.640 132 R HA 0.032 4.373 4.340 0.002 0.000 0.270 132 R C 1.303 177.692 176.300 0.149 0.000 1.024 132 R CA 0.336 56.373 56.100 -0.106 0.000 1.085 132 R CB 0.469 30.688 30.300 -0.134 0.000 0.963 132 R HN 0.750 nan 8.270 nan 0.000 0.426 133 Q N 0.592 120.427 119.800 0.058 0.000 2.167 133 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 133 Q C 0.160 176.309 176.000 0.248 0.000 0.970 133 Q CA 1.347 57.228 55.803 0.129 0.000 0.855 133 Q CB 0.236 29.017 28.738 0.072 0.000 0.911 133 Q HN 0.653 nan 8.270 nan 0.000 0.438 134 S N -0.591 115.241 115.700 0.221 0.000 2.570 134 S HA 0.448 4.918 4.470 0.002 0.000 0.286 134 S C -0.960 173.663 174.600 0.038 0.000 1.099 134 S CA -1.156 57.161 58.200 0.195 0.000 0.913 134 S CB 2.147 65.395 63.200 0.080 0.000 1.085 134 S HN -0.039 nan 8.310 nan 0.000 0.480 135 K N 1.180 121.422 120.400 -0.263 0.000 2.451 135 K HA 0.097 4.418 4.320 0.002 0.000 0.280 135 K C 0.309 176.807 176.600 -0.169 0.000 1.020 135 K CA -0.003 56.001 56.287 -0.472 0.000 1.008 135 K CB 0.415 32.552 32.500 -0.605 0.000 0.917 135 K HN 0.494 nan 8.250 nan 0.000 0.478 136 R N 3.994 124.433 120.500 -0.101 0.000 2.389 136 R HA 0.122 4.463 4.340 0.002 0.000 0.295 136 R C -2.231 174.067 176.300 -0.004 0.000 1.075 136 R CA -1.556 54.534 56.100 -0.017 0.000 1.005 136 R CB 0.410 30.743 30.300 0.055 0.000 0.987 136 R HN 0.322 nan 8.270 nan 0.000 0.452 137 P HA 0.008 nan 4.420 nan 0.000 0.267 137 P C -0.759 176.572 177.300 0.052 0.000 1.200 137 P CA 0.025 63.144 63.100 0.032 0.000 0.772 137 P CB 0.876 32.592 31.700 0.027 0.000 0.855 138 T N -1.959 112.648 114.554 0.089 0.000 2.948 138 T HA 0.597 4.948 4.350 0.002 0.000 0.285 138 T C 0.926 175.687 174.700 0.102 0.000 1.019 138 T CA -0.079 62.090 62.100 0.116 0.000 1.013 138 T CB 1.424 70.412 68.868 0.200 0.000 1.117 138 T HN 0.700 nan 8.240 nan 0.000 0.533 139 G N 0.123 108.988 108.800 0.108 0.000 2.176 139 G HA2 -0.169 3.792 3.960 0.002 0.000 0.232 139 G HA3 -0.169 3.792 3.960 0.002 0.000 0.232 139 G C 0.157 175.098 174.900 0.069 0.000 0.986 139 G CA 0.133 45.289 45.100 0.093 0.000 0.643 139 G HN 1.007 nan 8.290 nan 0.000 0.522 140 S N 0.069 115.794 115.700 0.042 0.000 2.648 140 S HA 0.637 5.107 4.470 0.002 0.000 0.305 140 S C -0.218 174.383 174.600 0.002 0.000 1.094 140 S CA -0.763 57.455 58.200 0.029 0.000 0.983 140 S CB 1.136 64.343 63.200 0.013 0.000 1.101 140 S HN 0.298 nan 8.310 nan 0.000 0.514 141 N N 2.162 120.892 118.700 0.050 0.000 2.416 141 N HA 0.405 5.146 4.740 0.002 0.000 0.265 141 N C -0.455 174.994 175.510 -0.102 0.000 1.195 141 N CA 0.035 53.134 53.050 0.081 0.000 0.943 141 N CB 0.660 39.287 38.487 0.234 0.000 1.115 141 N HN 0.655 nan 8.380 nan 0.000 0.481 142 A N 2.012 124.605 122.820 -0.377 0.000 2.320 142 A HA 0.769 5.090 4.320 0.002 0.000 0.334 142 A C 0.009 177.370 177.584 -0.372 0.000 1.147 142 A CA -0.477 51.291 52.037 -0.449 0.000 0.820 142 A CB 0.979 19.484 19.000 -0.824 0.000 1.218 142 A HN 0.436 nan 8.150 nan 0.000 0.482 143 T N 1.531 116.006 114.554 -0.132 0.000 2.861 143 T HA 0.571 4.922 4.350 0.002 0.000 0.287 143 T C -0.666 174.091 174.700 0.094 0.000 1.003 143 T CA -0.038 62.041 62.100 -0.036 0.000 0.977 143 T CB 0.873 69.732 68.868 -0.015 0.000 0.996 143 T HN 0.435 nan 8.240 nan 0.000 0.448 144 I N 2.783 123.426 120.570 0.122 0.000 2.437 144 I HA 0.215 4.386 4.170 0.002 0.000 0.279 144 I C 0.125 176.320 176.117 0.131 0.000 1.028 144 I CA -0.607 60.792 61.300 0.165 0.000 1.142 144 I CB 1.485 39.587 38.000 0.169 0.000 1.266 144 I HN 0.570 nan 8.210 nan 0.000 0.461 145 T N 6.487 121.118 114.554 0.128 0.000 3.185 145 T HA 0.045 4.395 4.350 0.002 0.000 0.287 145 T C 1.025 175.810 174.700 0.142 0.000 1.051 145 T CA -0.194 61.959 62.100 0.088 0.000 1.051 145 T CB -0.231 68.653 68.868 0.026 0.000 1.034 145 T HN 0.382 nan 8.240 nan 0.000 0.685 146 F N 2.928 122.856 119.950 -0.038 0.000 2.154 146 F HA -0.173 4.355 4.527 0.002 0.000 0.301 146 F C 2.501 178.200 175.800 -0.168 0.000 1.087 146 F CA 1.443 59.384 58.000 -0.097 0.000 1.274 146 F CB -0.683 38.226 39.000 -0.151 0.000 1.009 146 F HN 0.442 nan 8.300 nan 0.000 0.485 147 T N -0.218 114.222 114.554 -0.190 0.000 2.803 147 T HA -0.236 4.115 4.350 0.002 0.000 0.269 147 T C 1.841 176.334 174.700 -0.346 0.000 1.052 147 T CA 2.079 64.004 62.100 -0.291 0.000 1.136 147 T CB -0.493 68.328 68.868 -0.078 0.000 0.864 147 T HN 0.491 nan 8.240 nan 0.000 0.467 148 N N -0.664 117.857 118.700 -0.299 0.000 2.166 148 N HA -0.105 4.636 4.740 0.002 0.000 0.186 148 N C 1.816 176.980 175.510 -0.578 0.000 1.019 148 N CA 1.005 53.830 53.050 -0.376 0.000 0.856 148 N CB -0.084 38.184 38.487 -0.366 0.000 0.993 148 N HN 0.516 nan 8.380 nan 0.000 0.426 149 H N 0.140 118.828 119.070 -0.637 0.000 2.333 149 H HA 0.005 4.562 4.556 0.002 0.000 0.302 149 H C 2.318 176.802 175.328 -1.407 0.000 1.075 149 H CA 0.912 56.345 56.048 -1.026 0.000 1.348 149 H CB -0.207 28.904 29.762 -1.085 0.000 1.393 149 H HN 0.046 nan 8.280 nan 0.000 0.509 150 V N 2.139 121.341 119.914 -1.186 0.000 2.332 150 V HA -0.265 3.856 4.120 0.002 0.000 0.248 150 V C 2.087 177.917 176.094 -0.439 0.000 1.055 150 V CA 1.808 63.587 62.300 -0.869 0.000 1.038 150 V CB -0.390 30.941 31.823 -0.820 0.000 0.651 150 V HN 0.436 nan 8.190 nan 0.000 0.450 151 N N 0.429 118.895 118.700 -0.391 0.000 2.142 151 N HA -0.082 4.659 4.740 0.002 0.000 0.186 151 N C 1.879 177.274 175.510 -0.192 0.000 1.023 151 N CA 1.632 54.541 53.050 -0.234 0.000 0.852 151 N CB -0.563 37.802 38.487 -0.203 0.000 0.998 151 N HN 0.491 nan 8.380 nan 0.000 0.424 152 A N 0.588 123.265 122.820 -0.239 0.000 1.902 152 A HA -0.120 4.201 4.320 0.002 0.000 0.217 152 A C 1.848 179.492 177.584 0.101 0.000 1.181 152 A CA 1.021 52.996 52.037 -0.104 0.000 0.623 152 A CB -0.873 18.058 19.000 -0.115 0.000 0.818 152 A HN 0.305 nan 8.150 nan 0.000 0.443 153 W N 0.278 121.519 121.300 -0.098 0.000 2.358 153 W HA -0.059 4.601 4.660 0.001 0.000 0.303 153 W C 2.224 178.647 176.519 -0.160 0.000 1.208 153 W CA 1.044 58.307 57.345 -0.136 0.000 1.274 153 W CB -0.910 28.415 29.460 -0.225 0.000 1.138 153 W HN 0.333 nan 8.180 nan 0.000 0.515 154 K N 0.514 120.954 120.400 0.066 0.000 2.063 154 K HA -0.180 4.141 4.320 0.002 0.000 0.208 154 K C 2.234 178.795 176.600 -0.066 0.000 1.048 154 K CA 2.129 58.409 56.287 -0.012 0.000 0.928 154 K CB -0.481 31.994 32.500 -0.042 0.000 0.713 154 K HN 0.098 nan 8.250 nan 0.000 0.442 155 S N -0.245 115.375 115.700 -0.133 0.000 2.469 155 S HA -0.158 4.313 4.470 0.002 0.000 0.238 155 S C 1.078 175.460 174.600 -0.363 0.000 0.998 155 S CA 1.114 59.160 58.200 -0.257 0.000 0.957 155 S CB -0.368 62.623 63.200 -0.348 0.000 0.764 155 S HN 0.413 nan 8.310 nan 0.000 0.514 156 H N 0.238 119.272 119.070 -0.060 0.000 2.505 156 H HA 0.459 5.016 4.556 0.001 0.000 0.286 156 H C 1.444 176.712 175.328 -0.100 0.000 1.072 156 H CA 0.044 56.041 56.048 -0.086 0.000 1.141 156 H CB 0.297 29.990 29.762 -0.115 0.000 1.550 156 H HN 0.500 nan 8.280 nan 0.000 0.547 157 G N 1.068 109.857 108.800 -0.018 0.000 2.153 157 G HA2 -0.342 3.619 3.960 0.002 0.000 0.252 157 G HA3 -0.342 3.619 3.960 0.002 0.000 0.252 157 G C 0.268 175.128 174.900 -0.066 0.000 0.994 157 G CA 0.099 45.182 45.100 -0.028 0.000 0.698 157 G HN 0.337 nan 8.290 nan 0.000 0.521 158 M N 1.396 120.908 119.600 -0.145 0.000 2.589 158 M HA 0.293 4.774 4.480 0.002 0.000 0.340 158 M C -0.005 176.215 176.300 -0.135 0.000 1.308 158 M CA -0.184 54.864 55.300 -0.420 0.000 1.332 158 M CB 0.196 32.228 32.600 -0.946 0.000 1.219 158 M HN 0.259 nan 8.290 nan 0.000 0.467 159 N N 2.175 120.928 118.700 0.088 0.000 2.456 159 N HA 0.546 5.287 4.740 0.002 0.000 0.288 159 N C -0.927 174.729 175.510 0.243 0.000 1.059 159 N CA -0.565 52.573 53.050 0.147 0.000 0.946 159 N CB 1.494 40.023 38.487 0.071 0.000 1.150 159 N HN 0.450 nan 8.380 nan 0.000 0.479 160 L N 0.814 122.128 121.223 0.151 0.000 2.456 160 L HA 0.428 4.769 4.340 0.002 0.000 0.257 160 L C 1.506 178.280 176.870 -0.160 0.000 1.162 160 L CA -0.628 54.184 54.840 -0.046 0.000 0.808 160 L CB 0.488 42.434 42.059 -0.188 0.000 1.136 160 L HN 0.581 nan 8.230 nan 0.000 0.466 161 G N -0.413 108.201 108.800 -0.309 0.000 2.667 161 G HA2 0.173 4.133 3.960 0.002 0.000 0.250 161 G HA3 0.173 4.133 3.960 0.002 0.000 0.250 161 G C 0.840 175.588 174.900 -0.254 0.000 1.212 161 G CA 0.167 45.111 45.100 -0.261 0.000 0.874 161 G HN 0.768 nan 8.290 nan 0.000 0.561 162 S N -1.249 114.378 115.700 -0.122 0.000 2.478 162 S HA 0.004 4.475 4.470 0.002 0.000 0.222 162 S C 0.875 175.501 174.600 0.043 0.000 1.008 162 S CA 0.149 58.349 58.200 -0.001 0.000 0.928 162 S CB -0.080 63.132 63.200 0.019 0.000 0.781 162 S HN 0.630 nan 8.310 nan 0.000 0.518 163 N N 0.251 118.912 118.700 -0.064 0.000 2.457 163 N HA 0.190 4.931 4.740 0.002 0.000 0.250 163 N C -1.816 173.651 175.510 -0.072 0.000 0.982 163 N CA -0.608 52.439 53.050 -0.005 0.000 0.941 163 N CB 0.652 39.114 38.487 -0.042 0.000 1.120 163 N HN 0.279 nan 8.380 nan 0.000 0.505 164 W N 3.214 124.484 121.300 -0.050 0.000 2.316 164 W HA 0.487 5.148 4.660 0.001 0.000 0.311 164 W C 0.559 177.027 176.519 -0.084 0.000 1.217 164 W CA -0.252 57.062 57.345 -0.051 0.000 1.199 164 W CB 1.071 30.512 29.460 -0.032 0.000 1.202 164 W HN 0.465 nan 8.180 nan 0.000 0.528 165 A N 3.525 126.360 122.820 0.025 0.000 3.068 165 A HA 0.656 4.977 4.320 0.002 0.000 0.229 165 A C -0.835 176.687 177.584 -0.104 0.000 1.561 165 A CA -0.545 51.418 52.037 -0.122 0.000 0.876 165 A CB -0.410 18.379 19.000 -0.352 0.000 1.700 165 A HN 0.612 nan 8.150 nan 0.000 0.535 166 Y N -1.173 119.000 120.300 -0.211 0.000 2.385 166 Y HA 0.503 5.054 4.550 0.002 0.000 0.346 166 Y C 0.131 175.967 175.900 -0.107 0.000 1.270 166 Y CA -0.240 57.676 58.100 -0.307 0.000 1.472 166 Y CB 0.353 38.315 38.460 -0.830 0.000 1.354 166 Y HN 0.655 nan 8.280 nan 0.000 0.611 167 Q N 2.476 122.434 119.800 0.262 0.000 2.295 167 Q HA 0.616 4.957 4.340 0.002 0.000 0.259 167 Q C -2.017 174.195 176.000 0.354 0.000 0.966 167 Q CA -0.822 55.127 55.803 0.243 0.000 0.763 167 Q CB 1.877 30.775 28.738 0.268 0.000 1.283 167 Q HN 0.932 nan 8.270 nan 0.000 0.445 168 V N 0.824 120.897 119.914 0.266 0.000 3.078 168 V HA 0.692 4.813 4.120 0.002 0.000 0.311 168 V C -1.003 175.186 176.094 0.159 0.000 1.138 168 V CA -1.217 61.213 62.300 0.216 0.000 1.007 168 V CB 2.084 34.006 31.823 0.166 0.000 1.045 168 V HN 0.865 nan 8.190 nan 0.000 0.432 169 M N 3.558 123.237 119.600 0.131 0.000 2.094 169 M HA 0.810 5.291 4.480 0.002 0.000 0.348 169 M C -0.100 176.271 176.300 0.120 0.000 1.267 169 M CA -0.083 55.264 55.300 0.077 0.000 1.125 169 M CB -0.398 32.235 32.600 0.055 0.000 1.527 169 M HN 1.289 nan 8.290 nan 0.000 0.447 170 A N 3.045 125.915 122.820 0.083 0.000 2.346 170 A HA 0.897 5.218 4.320 0.002 0.000 0.313 170 A C -0.594 177.065 177.584 0.125 0.000 1.140 170 A CA -0.692 51.395 52.037 0.082 0.000 0.826 170 A CB 1.121 20.098 19.000 -0.039 0.000 1.332 170 A HN 0.607 nan 8.150 nan 0.000 0.457 171 T N 1.358 116.014 114.554 0.169 0.000 2.788 171 T HA 0.477 4.828 4.350 0.002 0.000 0.296 171 T C -0.542 174.099 174.700 -0.098 0.000 1.009 171 T CA -0.134 62.086 62.100 0.199 0.000 0.949 171 T CB 0.573 69.695 68.868 0.424 0.000 0.946 171 T HN 0.658 nan 8.240 nan 0.000 0.453 172 E N 2.358 122.436 120.200 -0.203 0.000 2.212 172 E HA 0.694 5.045 4.350 0.002 0.000 0.268 172 E C -0.476 175.625 176.600 -0.832 0.000 0.902 172 E CA -0.824 55.224 56.400 -0.587 0.000 0.779 172 E CB 1.342 30.896 29.700 -0.243 0.000 1.172 172 E HN 0.725 nan 8.360 nan 0.000 0.409 173 G N 2.127 110.052 108.800 -1.459 0.000 2.619 173 G HA2 0.451 4.412 3.960 0.002 0.000 0.296 173 G HA3 0.451 4.412 3.960 0.002 0.000 0.296 173 G C -2.207 172.494 174.900 -0.332 0.000 1.334 173 G CA -0.538 44.057 45.100 -0.842 0.000 0.934 173 G HN 0.414 nan 8.290 nan 0.000 0.476 174 Y N 0.746 120.946 120.300 -0.165 0.000 2.315 174 Y HA 0.339 4.890 4.550 0.002 0.000 0.324 174 Y C 0.454 176.390 175.900 0.061 0.000 1.062 174 Y CA -0.748 57.328 58.100 -0.040 0.000 1.159 174 Y CB 1.243 39.658 38.460 -0.075 0.000 1.145 174 Y HN 0.776 nan 8.280 nan 0.000 0.442 175 Q N 3.240 122.793 119.800 -0.413 0.000 2.431 175 Q HA -0.201 4.140 4.340 0.002 0.000 0.344 175 Q C -0.452 175.513 176.000 -0.058 0.000 1.384 175 Q CA 1.390 56.997 55.803 -0.327 0.000 0.984 175 Q CB -1.449 26.911 28.738 -0.629 0.000 1.204 175 Q HN 0.730 nan 8.270 nan 0.000 0.392 176 S N -2.252 113.541 115.700 0.154 0.000 2.819 176 S HA 0.832 5.303 4.470 0.002 0.000 0.299 176 S C -0.588 174.216 174.600 0.340 0.000 1.192 176 S CA -0.612 57.736 58.200 0.247 0.000 0.847 176 S CB 2.647 66.060 63.200 0.355 0.000 1.224 176 S HN 0.130 nan 8.310 nan 0.000 0.537 177 S N -1.353 114.399 115.700 0.087 0.000 2.627 177 S HA 1.021 5.492 4.470 0.002 0.000 0.283 177 S C -0.101 173.880 174.600 -1.031 0.000 1.127 177 S CA -0.175 57.769 58.200 -0.427 0.000 0.863 177 S CB 1.444 64.485 63.200 -0.264 0.000 1.121 177 S HN 1.775 nan 8.310 nan 0.000 0.479 178 G N 0.402 108.219 108.800 -1.639 0.000 2.343 178 G HA2 0.475 4.436 3.960 0.002 0.000 0.289 178 G HA3 0.475 4.436 3.960 0.002 0.000 0.289 178 G C -1.712 172.280 174.900 -1.514 0.000 1.295 178 G CA -0.503 43.634 45.100 -1.604 0.000 0.869 178 G HN 0.756 nan 8.290 nan 0.000 0.522 179 S N -1.028 114.126 115.700 -0.910 0.000 2.541 179 S HA 0.908 5.379 4.470 0.002 0.000 0.271 179 S C -0.465 174.199 174.600 0.105 0.000 1.133 179 S CA 0.130 58.178 58.200 -0.254 0.000 0.876 179 S CB 1.716 64.822 63.200 -0.156 0.000 1.105 179 S HN 1.959 nan 8.310 nan 0.000 0.470 180 S N 2.198 118.119 115.700 0.370 0.000 2.550 180 S HA 0.706 5.176 4.470 0.002 0.000 0.270 180 S C -1.863 172.902 174.600 0.274 0.000 1.145 180 S CA -0.798 57.672 58.200 0.449 0.000 0.852 180 S CB 1.884 65.545 63.200 0.769 0.000 1.119 180 S HN 0.564 nan 8.310 nan 0.000 0.465 181 N N 1.486 120.296 118.700 0.183 0.000 2.533 181 N HA 0.518 5.259 4.740 0.002 0.000 0.289 181 N C -1.850 173.643 175.510 -0.028 0.000 1.103 181 N CA -0.200 52.871 53.050 0.036 0.000 0.877 181 N CB 1.988 40.518 38.487 0.073 0.000 1.419 181 N HN 0.625 nan 8.380 nan 0.000 0.517 182 V N 1.763 121.497 119.914 -0.300 0.000 2.789 182 V HA 0.585 4.706 4.120 0.002 0.000 0.311 182 V C -0.085 175.954 176.094 -0.091 0.000 1.073 182 V CA -0.596 61.586 62.300 -0.196 0.000 0.921 182 V CB 2.081 33.718 31.823 -0.311 0.000 1.009 182 V HN 0.575 nan 8.190 nan 0.000 0.426 183 T N 3.169 117.834 114.554 0.186 0.000 2.786 183 T HA 0.663 5.014 4.350 0.002 0.000 0.283 183 T C -0.518 174.492 174.700 0.516 0.000 0.992 183 T CA -0.393 61.902 62.100 0.324 0.000 0.954 183 T CB 1.544 70.602 68.868 0.316 0.000 0.934 183 T HN 0.419 nan 8.240 nan 0.000 0.440 184 V N 4.149 124.351 119.914 0.481 0.000 2.628 184 V HA 0.878 4.999 4.120 0.002 0.000 0.306 184 V C -0.642 175.791 176.094 0.565 0.000 1.045 184 V CA -0.915 61.644 62.300 0.432 0.000 0.905 184 V CB 1.384 33.364 31.823 0.262 0.000 0.997 184 V HN 1.063 nan 8.190 nan 0.000 0.436 185 W N 0.000 121.479 121.300 0.298 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.540 57.345 0.325 0.000 1.226 185 W CB 0.000 29.584 29.460 0.208 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535