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 1c5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGDFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY 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 0.000 177.838 177.584 0.423 0.000 1.274 1 A CA 0.000 52.270 52.037 0.388 0.000 0.836 1 A CB 0.000 19.245 19.000 0.408 0.000 0.831 2 S N 0.574 116.483 115.700 0.347 0.000 2.480 2 S HA 0.638 5.109 4.470 0.002 0.000 0.286 2 S C 0.475 175.196 174.600 0.202 0.000 1.180 2 S CA 0.420 58.764 58.200 0.241 0.000 1.075 2 S CB 0.371 63.668 63.200 0.161 0.000 0.996 2 S HN 1.619 nan 8.310 nan 0.000 0.487 3 T N 1.243 115.785 114.554 -0.020 0.000 2.913 3 T HA 0.352 4.703 4.350 0.002 0.000 0.297 3 T C 0.093 174.705 174.700 -0.147 0.000 1.029 3 T CA -0.422 61.453 62.100 -0.375 0.000 1.104 3 T CB 0.903 69.519 68.868 -0.420 0.000 0.964 3 T HN 0.655 nan 8.240 nan 0.000 0.532 4 D N -0.637 119.684 120.400 -0.132 0.000 2.540 4 D HA 0.137 4.778 4.640 0.002 0.000 0.229 4 D C -0.627 175.746 176.300 0.121 0.000 1.250 4 D CA -0.424 53.603 54.000 0.045 0.000 0.817 4 D CB -0.199 40.682 40.800 0.134 0.000 1.060 4 D HN 0.556 nan 8.370 nan 0.000 0.508 5 Y N 0.819 121.075 120.300 -0.073 0.000 2.442 5 Y HA 0.447 4.998 4.550 0.002 0.000 0.344 5 Y C -1.739 174.184 175.900 0.038 0.000 0.976 5 Y CA -1.557 56.535 58.100 -0.013 0.000 1.040 5 Y CB 1.729 40.182 38.460 -0.011 0.000 1.228 5 Y HN 0.141 nan 8.280 nan 0.000 0.451 6 W N 8.889 129.702 121.300 -0.812 0.000 2.362 6 W HA 0.429 5.090 4.660 0.002 0.000 0.316 6 W C -1.590 174.473 176.519 -0.761 0.000 1.024 6 W CA -0.869 56.121 57.345 -0.592 0.000 1.270 6 W CB 1.633 30.865 29.460 -0.379 0.000 1.273 6 W HN 0.647 nan 8.180 nan 0.000 0.424 7 Q N 5.303 124.533 119.800 -0.950 0.000 2.303 7 Q HA 0.227 4.568 4.340 0.002 0.000 0.257 7 Q C -1.490 173.819 176.000 -1.152 0.000 0.941 7 Q CA 0.140 55.414 55.803 -0.882 0.000 0.931 7 Q CB 0.989 29.435 28.738 -0.487 0.000 1.215 7 Q HN 0.597 nan 8.270 nan 0.000 0.437 8 N N 4.494 122.705 118.700 -0.815 0.000 2.685 8 N HA 0.265 5.006 4.740 0.002 0.000 0.252 8 N C -2.195 173.225 175.510 -0.149 0.000 1.261 8 N CA -0.391 52.312 53.050 -0.578 0.000 0.768 8 N CB 0.458 38.551 38.487 -0.656 0.000 1.304 8 N HN 0.640 nan 8.380 nan 0.000 0.536 9 W N 3.377 124.549 121.300 -0.213 0.000 2.702 9 W HA 0.560 5.221 4.660 0.002 0.000 0.331 9 W C -1.210 175.315 176.519 0.010 0.000 1.049 9 W CA -0.372 56.921 57.345 -0.086 0.000 1.230 9 W CB 1.876 31.304 29.460 -0.055 0.000 1.408 9 W HN 0.083 nan 8.180 nan 0.000 0.492 10 T N 3.862 117.871 114.554 -0.909 0.000 2.933 10 T HA 0.146 4.497 4.350 0.002 0.000 0.305 10 T C 0.228 174.192 174.700 -1.227 0.000 1.092 10 T CA -0.331 61.204 62.100 -0.942 0.000 1.008 10 T CB 1.070 69.704 68.868 -0.390 0.000 1.102 10 T HN 0.547 nan 8.240 nan 0.000 0.469 11 D N 1.962 121.752 120.400 -1.018 0.000 2.363 11 D HA 0.232 4.873 4.640 0.002 0.000 0.226 11 D C 1.522 177.678 176.300 -0.239 0.000 1.020 11 D CA 0.904 54.596 54.000 -0.513 0.000 0.892 11 D CB -0.338 40.352 40.800 -0.185 0.000 0.900 11 D HN 1.079 nan 8.370 nan 0.000 0.531 12 G N -1.237 107.413 108.800 -0.250 0.000 2.195 12 G HA2 -0.136 3.825 3.960 0.002 0.000 0.224 12 G HA3 -0.136 3.825 3.960 0.002 0.000 0.224 12 G C 0.585 175.432 174.900 -0.089 0.000 0.990 12 G CA -0.140 44.878 45.100 -0.138 0.000 0.639 12 G HN 0.785 nan 8.290 nan 0.000 0.514 13 G N 0.075 108.828 108.800 -0.078 0.000 2.372 13 G HA2 0.699 4.660 3.960 0.002 0.000 0.283 13 G HA3 0.699 4.660 3.960 0.002 0.000 0.283 13 G C 1.137 176.017 174.900 -0.033 0.000 1.177 13 G CA 1.296 46.373 45.100 -0.039 0.000 0.842 13 G HN 1.822 nan 8.290 nan 0.000 0.503 14 G N 0.788 109.573 108.800 -0.025 0.000 2.601 14 G HA2 -0.223 3.738 3.960 0.002 0.000 0.261 14 G HA3 -0.223 3.738 3.960 0.002 0.000 0.261 14 G C -0.090 174.789 174.900 -0.035 0.000 1.289 14 G CA 0.208 45.297 45.100 -0.017 0.000 0.920 14 G HN 1.023 nan 8.290 nan 0.000 0.571 15 I N 0.054 120.608 120.570 -0.027 0.000 2.378 15 I HA 0.511 4.682 4.170 0.002 0.000 0.291 15 I C -0.091 175.984 176.117 -0.071 0.000 0.992 15 I CA -0.811 60.463 61.300 -0.043 0.000 1.154 15 I CB 1.974 39.958 38.000 -0.027 0.000 1.315 15 I HN 0.344 nan 8.210 nan 0.000 0.448 16 V N 6.077 125.916 119.914 -0.124 0.000 2.398 16 V HA 0.225 4.347 4.120 0.002 0.000 0.282 16 V C -0.047 175.987 176.094 -0.101 0.000 1.014 16 V CA -0.675 61.494 62.300 -0.218 0.000 0.838 16 V CB 1.335 32.910 31.823 -0.413 0.000 1.018 16 V HN 0.761 nan 8.190 nan 0.000 0.432 17 N N 3.998 122.684 118.700 -0.024 0.000 2.767 17 N HA 0.429 5.170 4.740 0.002 0.000 0.238 17 N C -0.086 175.484 175.510 0.100 0.000 1.083 17 N CA -0.211 52.859 53.050 0.034 0.000 0.964 17 N CB 1.068 39.579 38.487 0.040 0.000 1.252 17 N HN 0.765 nan 8.380 nan 0.000 0.512 18 A N 3.245 126.141 122.820 0.128 0.000 2.289 18 A HA 0.434 4.755 4.320 0.002 0.000 0.298 18 A C -0.226 177.554 177.584 0.326 0.000 1.208 18 A CA -0.460 51.744 52.037 0.279 0.000 0.845 18 A CB 0.960 20.127 19.000 0.278 0.000 1.125 18 A HN 0.392 nan 8.150 nan 0.000 0.517 19 V N 3.905 124.016 119.914 0.328 0.000 2.357 19 V HA 0.194 4.315 4.120 0.002 0.000 0.284 19 V C 0.095 176.152 176.094 -0.061 0.000 1.018 19 V CA -0.879 61.499 62.300 0.130 0.000 0.841 19 V CB 1.420 33.302 31.823 0.098 0.000 0.991 19 V HN 0.896 nan 8.190 nan 0.000 0.437 20 N N 4.333 122.752 118.700 -0.469 0.000 2.508 20 N HA 0.212 4.953 4.740 0.002 0.000 0.253 20 N C 0.426 175.688 175.510 -0.414 0.000 1.145 20 N CA 0.280 52.755 53.050 -0.958 0.000 0.973 20 N CB 1.126 38.830 38.487 -1.305 0.000 1.305 20 N HN 0.812 nan 8.380 nan 0.000 0.506 21 G N 1.159 109.834 108.800 -0.209 0.000 2.553 21 G HA2 0.181 4.142 3.960 0.002 0.000 0.278 21 G HA3 0.181 4.142 3.960 0.002 0.000 0.278 21 G C -0.203 174.645 174.900 -0.088 0.000 1.349 21 G CA -0.476 44.570 45.100 -0.091 0.000 1.037 21 G HN 0.586 nan 8.290 nan 0.000 0.508 22 S N -0.874 114.799 115.700 -0.044 0.000 2.564 22 S HA 0.501 4.972 4.470 0.002 0.000 0.278 22 S C 1.279 175.874 174.600 -0.009 0.000 1.333 22 S CA 0.573 58.751 58.200 -0.035 0.000 1.048 22 S CB 0.508 63.693 63.200 -0.025 0.000 0.900 22 S HN 2.445 nan 8.310 nan 0.000 0.505 23 G N 3.063 111.857 108.800 -0.009 0.000 2.622 23 G HA2 -0.228 3.733 3.960 0.002 0.000 0.307 23 G HA3 -0.228 3.733 3.960 0.002 0.000 0.307 23 G C 0.697 175.625 174.900 0.046 0.000 1.226 23 G CA 0.282 45.393 45.100 0.019 0.000 0.997 23 G HN 1.949 nan 8.290 nan 0.000 0.551 24 G N 0.852 109.714 108.800 0.103 0.000 3.371 24 G HA2 0.366 4.327 3.960 0.002 0.000 0.248 24 G HA3 0.366 4.327 3.960 0.002 0.000 0.248 24 G C 0.452 175.491 174.900 0.233 0.000 1.161 24 G CA 0.830 46.029 45.100 0.165 0.000 0.796 24 G HN 0.780 nan 8.290 nan 0.000 0.539 25 N N 0.252 119.051 118.700 0.166 0.000 2.498 25 N HA 0.458 5.199 4.740 0.002 0.000 0.287 25 N C -1.175 174.471 175.510 0.226 0.000 1.097 25 N CA -0.382 52.765 53.050 0.161 0.000 0.973 25 N CB 1.419 39.955 38.487 0.082 0.000 1.153 25 N HN 0.224 nan 8.380 nan 0.000 0.472 26 Y N -0.649 119.737 120.300 0.143 0.000 2.609 26 Y HA 0.526 5.077 4.550 0.002 0.000 0.336 26 Y C -1.489 174.542 175.900 0.217 0.000 1.129 26 Y CA -1.075 57.131 58.100 0.176 0.000 1.040 26 Y CB 0.698 39.382 38.460 0.374 0.000 1.310 26 Y HN 0.454 nan 8.280 nan 0.000 0.460 27 S N 1.023 116.935 115.700 0.353 0.000 2.569 27 S HA 0.915 5.386 4.470 0.002 0.000 0.280 27 S C -1.830 173.010 174.600 0.400 0.000 1.111 27 S CA -0.726 57.628 58.200 0.257 0.000 0.887 27 S CB 1.766 65.058 63.200 0.154 0.000 1.095 27 S HN 1.089 nan 8.310 nan 0.000 0.476 28 V N 1.773 121.922 119.914 0.393 0.000 2.686 28 V HA 0.578 4.699 4.120 0.002 0.000 0.306 28 V C -1.302 175.044 176.094 0.421 0.000 1.065 28 V CA -0.864 61.688 62.300 0.419 0.000 0.894 28 V CB 1.954 34.082 31.823 0.508 0.000 1.004 28 V HN 0.963 nan 8.190 nan 0.000 0.424 29 N N 3.861 122.732 118.700 0.286 0.000 2.483 29 N HA 0.520 5.261 4.740 0.002 0.000 0.267 29 N C -1.181 174.440 175.510 0.186 0.000 0.998 29 N CA -0.298 52.853 53.050 0.169 0.000 0.918 29 N CB 2.433 40.953 38.487 0.056 0.000 1.215 29 N HN 0.901 nan 8.380 nan 0.000 0.500 30 W N 1.334 122.578 121.300 -0.094 0.000 2.882 30 W HA 0.733 5.394 4.660 0.001 0.000 0.345 30 W C -0.723 175.748 176.519 -0.080 0.000 1.125 30 W CA -1.130 56.113 57.345 -0.170 0.000 1.167 30 W CB 1.012 30.270 29.460 -0.336 0.000 1.431 30 W HN 0.394 nan 8.180 nan 0.000 0.543 31 S N 2.277 118.028 115.700 0.084 0.000 2.562 31 S HA 0.279 4.750 4.470 0.002 0.000 0.274 31 S C -0.685 173.947 174.600 0.052 0.000 1.160 31 S CA -0.890 57.306 58.200 -0.008 0.000 0.933 31 S CB 0.748 63.904 63.200 -0.073 0.000 1.100 31 S HN 0.929 nan 8.310 nan 0.000 0.468 32 N N 1.509 120.242 118.700 0.055 0.000 2.705 32 N HA -0.149 4.592 4.740 0.002 0.000 0.255 32 N C 0.276 175.815 175.510 0.047 0.000 1.008 32 N CA 1.680 54.750 53.050 0.034 0.000 0.742 32 N CB -1.741 36.744 38.487 -0.003 0.000 0.906 32 N HN 1.130 nan 8.380 nan 0.000 0.541 33 T N -3.907 110.717 114.554 0.116 0.000 2.884 33 T HA 0.721 5.072 4.350 0.002 0.000 0.277 33 T C 1.193 175.915 174.700 0.037 0.000 0.976 33 T CA -0.063 62.099 62.100 0.104 0.000 0.956 33 T CB 2.237 71.245 68.868 0.233 0.000 1.113 33 T HN 0.169 nan 8.240 nan 0.000 0.554 34 G N -0.549 108.284 108.800 0.054 0.000 3.365 34 G HA2 0.438 4.399 3.960 0.002 0.000 0.185 34 G HA3 0.438 4.399 3.960 0.002 0.000 0.185 34 G C -0.824 174.199 174.900 0.205 0.000 1.565 34 G CA -0.278 44.850 45.100 0.047 0.000 0.984 34 G HN 0.775 nan 8.290 nan 0.000 0.604 35 D N -0.454 120.125 120.400 0.297 0.000 2.163 35 D HA 0.571 5.212 4.640 0.002 0.000 0.248 35 D C -0.989 175.386 176.300 0.125 0.000 1.035 35 D CA -0.493 53.712 54.000 0.341 0.000 0.872 35 D CB 1.245 42.317 40.800 0.455 0.000 1.183 35 D HN 0.182 nan 8.370 nan 0.000 0.445 36 F N 0.987 120.964 119.950 0.046 0.000 2.654 36 F HA 0.666 5.194 4.527 0.002 0.000 0.308 36 F C -2.046 173.800 175.800 0.076 0.000 1.108 36 F CA -1.016 56.953 58.000 -0.052 0.000 0.957 36 F CB 1.031 39.907 39.000 -0.206 0.000 1.309 36 F HN 0.039 nan 8.300 nan 0.000 0.446 37 V N 3.458 123.527 119.914 0.258 0.000 2.524 37 V HA 0.693 4.814 4.120 0.002 0.000 0.297 37 V C -1.034 175.039 176.094 -0.034 0.000 1.035 37 V CA -0.700 61.566 62.300 -0.056 0.000 0.867 37 V CB 1.417 33.099 31.823 -0.235 0.000 1.004 37 V HN 0.856 nan 8.190 nan 0.000 0.426 38 V N 3.241 123.099 119.914 -0.092 0.000 2.735 38 V HA 1.056 5.177 4.120 0.002 0.000 0.310 38 V C 0.421 176.225 176.094 -0.483 0.000 1.061 38 V CA 0.221 62.341 62.300 -0.299 0.000 0.913 38 V CB 1.861 33.633 31.823 -0.086 0.000 1.005 38 V HN 1.168 nan 8.190 nan 0.000 0.428 39 G N 3.380 111.663 108.800 -0.861 0.000 2.328 39 G HA2 0.458 4.419 3.960 0.002 0.000 0.295 39 G HA3 0.458 4.419 3.960 0.002 0.000 0.295 39 G C -2.002 172.554 174.900 -0.574 0.000 1.413 39 G CA -0.801 43.734 45.100 -0.942 0.000 0.817 39 G HN 0.513 nan 8.290 nan 0.000 0.546 40 K N -0.538 119.694 120.400 -0.280 0.000 2.318 40 K HA 0.791 5.112 4.320 0.002 0.000 0.249 40 K C 0.148 176.683 176.600 -0.108 0.000 0.942 40 K CA -0.184 56.085 56.287 -0.029 0.000 0.808 40 K CB 2.371 34.954 32.500 0.139 0.000 1.189 40 K HN 1.145 nan 8.250 nan 0.000 0.428 41 G N 1.176 109.839 108.800 -0.229 0.000 2.637 41 G HA2 0.246 4.207 3.960 0.002 0.000 0.112 41 G HA3 0.246 4.207 3.960 0.002 0.000 0.112 41 G C -1.767 172.708 174.900 -0.709 0.000 1.181 41 G CA -0.643 44.084 45.100 -0.621 0.000 1.150 41 G HN 0.455 nan 8.290 nan 0.000 0.561 42 W N 0.662 122.085 121.300 0.205 0.000 2.736 42 W HA 0.461 5.122 4.660 0.002 0.000 0.335 42 W C 0.813 177.376 176.519 0.074 0.000 1.059 42 W CA -0.250 57.193 57.345 0.164 0.000 1.226 42 W CB 1.731 31.252 29.460 0.101 0.000 1.416 42 W HN 0.509 nan 8.180 nan 0.000 0.505 43 T N 1.086 115.791 114.554 0.253 0.000 2.788 43 T HA -0.093 4.258 4.350 0.002 0.000 0.268 43 T C 0.700 175.426 174.700 0.045 0.000 1.044 43 T CA 1.455 63.574 62.100 0.031 0.000 1.139 43 T CB -0.042 68.930 68.868 0.174 0.000 0.867 43 T HN 0.210 nan 8.240 nan 0.000 0.454 44 T N 1.708 116.355 114.554 0.155 0.000 2.815 44 T HA 0.562 4.913 4.350 0.002 0.000 0.289 44 T C 0.418 175.206 174.700 0.145 0.000 1.000 44 T CA -0.767 61.414 62.100 0.135 0.000 0.958 44 T CB 1.574 70.500 68.868 0.098 0.000 0.944 44 T HN 0.267 nan 8.240 nan 0.000 0.442 45 G N 1.549 110.481 108.800 0.220 0.000 2.606 45 G HA2 0.477 4.438 3.960 0.002 0.000 0.252 45 G HA3 0.477 4.438 3.960 0.002 0.000 0.252 45 G C -0.418 174.339 174.900 -0.239 0.000 1.206 45 G CA -0.357 44.868 45.100 0.208 0.000 0.861 45 G HN 0.686 nan 8.290 nan 0.000 0.561 46 S N 0.392 115.813 115.700 -0.465 0.000 2.548 46 S HA 0.620 5.091 4.470 0.002 0.000 0.276 46 S C -1.899 172.248 174.600 -0.755 0.000 1.129 46 S CA -1.316 56.387 58.200 -0.828 0.000 0.931 46 S CB 2.520 65.456 63.200 -0.440 0.000 1.068 46 S HN 0.320 nan 8.310 nan 0.000 0.480 47 P HA 0.145 nan 4.420 nan 0.000 0.237 47 P C 0.331 177.220 177.300 -0.684 0.000 1.178 47 P CA 0.547 63.175 63.100 -0.787 0.000 0.766 47 P CB -0.150 31.003 31.700 -0.912 0.000 0.876 48 F N -0.411 119.402 119.950 -0.229 0.000 2.678 48 F HA 0.317 4.845 4.527 0.001 0.000 0.305 48 F C 1.371 177.083 175.800 -0.147 0.000 1.090 48 F CA -0.949 56.946 58.000 -0.176 0.000 1.272 48 F CB -0.489 38.403 39.000 -0.179 0.000 1.060 48 F HN -0.226 nan 8.300 nan 0.000 0.576 49 R N 0.721 121.196 120.500 -0.042 0.000 2.543 49 R HA 0.329 4.670 4.340 0.002 0.000 0.277 49 R C -0.609 175.652 176.300 -0.065 0.000 1.074 49 R CA 0.295 56.312 56.100 -0.139 0.000 1.076 49 R CB 0.467 30.572 30.300 -0.326 0.000 0.993 49 R HN -0.033 nan 8.270 nan 0.000 0.459 50 T N 6.057 120.549 114.554 -0.104 0.000 2.772 50 T HA 0.390 4.741 4.350 0.002 0.000 0.288 50 T C -0.416 174.237 174.700 -0.079 0.000 0.994 50 T CA -0.443 61.628 62.100 -0.048 0.000 0.951 50 T CB 0.447 69.301 68.868 -0.025 0.000 0.933 50 T HN 0.395 nan 8.240 nan 0.000 0.447 51 I N 4.298 124.853 120.570 -0.025 0.000 2.353 51 I HA 0.311 4.482 4.170 0.002 0.000 0.293 51 I C 0.498 176.598 176.117 -0.027 0.000 0.992 51 I CA -0.371 60.949 61.300 0.034 0.000 1.268 51 I CB 0.897 38.975 38.000 0.130 0.000 1.387 51 I HN 0.475 nan 8.210 nan 0.000 0.478 52 N N 6.087 124.655 118.700 -0.220 0.000 2.361 52 N HA 0.580 5.321 4.740 0.002 0.000 0.302 52 N C -1.308 173.747 175.510 -0.758 0.000 1.074 52 N CA -0.511 52.115 53.050 -0.706 0.000 0.850 52 N CB 2.511 40.110 38.487 -1.480 0.000 1.228 52 N HN 0.589 nan 8.380 nan 0.000 0.491 53 Y N -1.072 118.747 120.300 -0.802 0.000 2.624 53 Y HA 0.454 5.005 4.550 0.001 0.000 0.334 53 Y C -1.848 174.002 175.900 -0.083 0.000 1.155 53 Y CA -1.170 56.704 58.100 -0.375 0.000 1.046 53 Y CB 1.303 39.715 38.460 -0.081 0.000 1.316 53 Y HN 0.487 nan 8.280 nan 0.000 0.457 54 N N 1.376 120.252 118.700 0.293 0.000 2.558 54 N HA 0.655 5.396 4.740 0.002 0.000 0.285 54 N C -1.714 173.973 175.510 0.295 0.000 1.112 54 N CA -0.458 52.737 53.050 0.242 0.000 0.857 54 N CB 1.593 40.298 38.487 0.364 0.000 1.376 54 N HN 1.046 nan 8.380 nan 0.000 0.526 55 A N 2.561 125.554 122.820 0.288 0.000 2.527 55 A HA 0.401 4.722 4.320 0.002 0.000 0.313 55 A C 1.357 179.062 177.584 0.202 0.000 1.410 55 A CA -0.209 51.977 52.037 0.250 0.000 1.060 55 A CB -0.167 18.991 19.000 0.262 0.000 1.137 55 A HN 0.865 nan 8.150 nan 0.000 0.542 56 G N 1.288 110.186 108.800 0.163 0.000 2.422 56 G HA2 0.169 4.130 3.960 0.002 0.000 0.218 56 G HA3 0.169 4.130 3.960 0.002 0.000 0.218 56 G C 0.429 175.418 174.900 0.147 0.000 1.140 56 G CA 1.125 46.305 45.100 0.133 0.000 0.775 56 G HN 0.664 nan 8.290 nan 0.000 0.545 57 V N -0.244 119.781 119.914 0.186 0.000 2.569 57 V HA 0.472 4.593 4.120 0.002 0.000 0.301 57 V C -1.453 174.863 176.094 0.369 0.000 1.044 57 V CA -0.964 61.462 62.300 0.209 0.000 0.874 57 V CB 2.173 34.083 31.823 0.144 0.000 1.002 57 V HN 0.356 nan 8.190 nan 0.000 0.424 58 W N 6.239 127.602 121.300 0.106 0.000 2.533 58 W HA 0.685 5.346 4.660 0.001 0.000 0.291 58 W C -0.722 175.863 176.519 0.111 0.000 1.013 58 W CA -0.664 56.766 57.345 0.141 0.000 1.436 58 W CB 1.625 31.170 29.460 0.141 0.000 1.291 58 W HN 0.630 nan 8.180 nan 0.000 0.396 59 A N 7.212 129.822 122.820 -0.350 0.000 3.105 59 A HA 0.413 4.734 4.320 0.002 0.000 0.336 59 A C -2.733 174.534 177.584 -0.528 0.000 1.042 59 A CA -1.138 50.665 52.037 -0.390 0.000 0.851 59 A CB 0.355 19.231 19.000 -0.206 0.000 1.068 59 A HN 0.233 nan 8.150 nan 0.000 0.477 60 P HA 0.259 nan 4.420 nan 0.000 0.284 60 P C -0.731 176.417 177.300 -0.252 0.000 1.253 60 P CA -0.373 62.475 63.100 -0.419 0.000 0.800 60 P CB 1.075 32.583 31.700 -0.320 0.000 0.961 61 N N 1.389 119.958 118.700 -0.219 0.000 3.040 61 N HA 0.442 5.183 4.740 0.002 0.000 0.305 61 N C 0.550 176.043 175.510 -0.028 0.000 1.611 61 N CA 0.170 53.139 53.050 -0.135 0.000 1.049 61 N CB 0.318 38.691 38.487 -0.191 0.000 1.342 61 N HN 0.758 nan 8.380 nan 0.000 0.497 62 G N 0.205 109.034 108.800 0.048 0.000 2.247 62 G HA2 -0.139 3.822 3.960 0.002 0.000 0.229 62 G HA3 -0.139 3.822 3.960 0.002 0.000 0.229 62 G C -1.136 173.880 174.900 0.193 0.000 1.345 62 G CA -1.062 44.105 45.100 0.112 0.000 1.100 62 G HN 0.365 nan 8.290 nan 0.000 0.473 63 N N 0.808 119.630 118.700 0.203 0.000 2.420 63 N HA 0.496 5.237 4.740 0.002 0.000 0.262 63 N C 0.087 175.698 175.510 0.169 0.000 1.144 63 N CA 0.519 53.699 53.050 0.216 0.000 0.952 63 N CB 0.353 38.948 38.487 0.180 0.000 1.081 63 N HN 1.076 nan 8.380 nan 0.000 0.480 64 G N 2.418 111.331 108.800 0.189 0.000 2.742 64 G HA2 0.425 4.386 3.960 0.002 0.000 0.296 64 G HA3 0.425 4.386 3.960 0.002 0.000 0.296 64 G C -2.130 173.058 174.900 0.481 0.000 1.436 64 G CA -0.406 44.814 45.100 0.200 0.000 0.928 64 G HN 0.399 nan 8.290 nan 0.000 0.520 65 Y N 0.223 120.848 120.300 0.543 0.000 2.425 65 Y HA 0.609 5.160 4.550 0.002 0.000 0.344 65 Y C -0.303 175.737 175.900 0.233 0.000 0.969 65 Y CA -1.676 56.707 58.100 0.472 0.000 1.052 65 Y CB 2.342 41.009 38.460 0.345 0.000 1.215 65 Y HN 0.481 nan 8.280 nan 0.000 0.451 66 L N 3.454 124.690 121.223 0.022 0.000 2.272 66 L HA 0.709 5.050 4.340 0.002 0.000 0.284 66 L C -0.245 176.560 176.870 -0.108 0.000 1.045 66 L CA 0.286 54.870 54.840 -0.426 0.000 0.842 66 L CB 0.397 41.739 42.059 -1.195 0.000 1.224 66 L HN 0.751 nan 8.230 nan 0.000 0.430 67 T N 4.012 118.562 114.554 -0.005 0.000 2.889 67 T HA 0.406 4.757 4.350 0.002 0.000 0.315 67 T C -1.274 173.453 174.700 0.045 0.000 1.291 67 T CA -0.681 61.473 62.100 0.089 0.000 1.028 67 T CB 0.914 69.970 68.868 0.313 0.000 1.235 67 T HN 0.523 nan 8.240 nan 0.000 0.491 68 L N 4.531 125.775 121.223 0.035 0.000 2.453 68 L HA 0.612 4.954 4.340 0.002 0.000 0.272 68 L C -1.234 175.648 176.870 0.019 0.000 1.182 68 L CA 0.185 55.032 54.840 0.011 0.000 0.858 68 L CB 0.086 42.120 42.059 -0.042 0.000 1.120 68 L HN 0.733 nan 8.230 nan 0.000 0.474 69 Y N 4.408 124.568 120.300 -0.234 0.000 2.470 69 Y HA 0.763 5.314 4.550 0.002 0.000 0.341 69 Y C -0.227 175.283 175.900 -0.651 0.000 1.021 69 Y CA -0.049 57.730 58.100 -0.536 0.000 1.025 69 Y CB 1.904 40.117 38.460 -0.412 0.000 1.266 69 Y HN 0.804 nan 8.280 nan 0.000 0.448 70 G N 2.462 110.113 108.800 -1.914 0.000 2.559 70 G HA2 0.462 4.423 3.960 0.002 0.000 0.291 70 G HA3 0.462 4.423 3.960 0.002 0.000 0.291 70 G C -2.562 171.183 174.900 -1.925 0.000 1.424 70 G CA -0.871 43.223 45.100 -1.677 0.000 0.786 70 G HN 0.596 nan 8.290 nan 0.000 0.485 71 W N -0.532 120.033 121.300 -1.225 0.000 3.029 71 W HA 0.728 5.389 4.660 0.002 0.000 0.339 71 W C 0.104 176.276 176.519 -0.577 0.000 1.198 71 W CA -0.309 56.494 57.345 -0.903 0.000 1.148 71 W CB 2.463 31.365 29.460 -0.931 0.000 1.451 71 W HN 0.792 nan 8.180 nan 0.000 0.564 72 T N -1.155 113.252 114.554 -0.245 0.000 2.896 72 T HA 0.786 5.137 4.350 0.002 0.000 0.297 72 T C -0.812 173.732 174.700 -0.260 0.000 1.108 72 T CA -1.184 60.692 62.100 -0.374 0.000 1.004 72 T CB 2.207 70.696 68.868 -0.631 0.000 1.159 72 T HN 0.454 nan 8.240 nan 0.000 0.499 73 R N 0.332 120.689 120.500 -0.239 0.000 2.873 73 R HA 0.705 5.046 4.340 0.002 0.000 0.264 73 R C -0.402 175.809 176.300 -0.149 0.000 1.026 73 R CA -0.948 55.046 56.100 -0.176 0.000 1.002 73 R CB 1.695 31.904 30.300 -0.151 0.000 1.174 73 R HN 0.910 nan 8.270 nan 0.000 0.488 74 S N 0.847 116.481 115.700 -0.111 0.000 3.572 74 S HA -0.088 4.383 4.470 0.002 0.000 0.394 74 S C -2.279 172.268 174.600 -0.088 0.000 0.923 74 S CA 0.166 58.318 58.200 -0.081 0.000 1.291 74 S CB -1.372 61.793 63.200 -0.058 0.000 0.914 74 S HN 0.498 nan 8.310 nan 0.000 0.545 75 P HA 0.559 nan 4.420 nan 0.000 0.283 75 P C -0.216 177.002 177.300 -0.137 0.000 1.278 75 P CA -1.056 61.986 63.100 -0.097 0.000 0.834 75 P CB 0.639 32.295 31.700 -0.074 0.000 1.150 76 L N 1.371 122.530 121.223 -0.107 0.000 2.433 76 L HA 0.274 4.615 4.340 0.002 0.000 0.275 76 L C -0.418 176.372 176.870 -0.134 0.000 1.128 76 L CA 0.515 55.291 54.840 -0.107 0.000 0.875 76 L CB -1.337 40.679 42.059 -0.073 0.000 1.171 76 L HN 0.199 nan 8.230 nan 0.000 0.463 77 I N 4.540 124.975 120.570 -0.225 0.000 2.607 77 I HA 0.300 4.471 4.170 0.002 0.000 0.290 77 I C -0.576 175.129 176.117 -0.686 0.000 1.129 77 I CA -0.577 60.457 61.300 -0.443 0.000 1.042 77 I CB 2.166 39.789 38.000 -0.628 0.000 1.242 77 I HN 0.507 nan 8.210 nan 0.000 0.421 78 E N 6.380 125.963 120.200 -1.027 0.000 2.134 78 E HA 0.349 4.700 4.350 0.002 0.000 0.278 78 E C -1.719 174.206 176.600 -1.125 0.000 0.959 78 E CA -0.549 54.837 56.400 -1.690 0.000 0.783 78 E CB 1.070 29.605 29.700 -1.943 0.000 1.095 78 E HN 0.460 nan 8.360 nan 0.000 0.399 79 Y N 2.526 122.164 120.300 -1.103 0.000 2.549 79 Y HA 0.659 5.210 4.550 0.002 0.000 0.339 79 Y C -1.598 173.874 175.900 -0.713 0.000 1.053 79 Y CA -1.143 56.548 58.100 -0.682 0.000 1.105 79 Y CB 0.895 39.222 38.460 -0.221 0.000 1.258 79 Y HN 0.298 nan 8.280 nan 0.000 0.478 80 Y N 0.021 120.237 120.300 -0.141 0.000 2.534 80 Y HA 0.634 5.185 4.550 0.002 0.000 0.345 80 Y C -1.227 174.818 175.900 0.242 0.000 1.031 80 Y CA -1.471 56.582 58.100 -0.078 0.000 1.022 80 Y CB 2.671 40.882 38.460 -0.416 0.000 1.292 80 Y HN 0.547 nan 8.280 nan 0.000 0.459 81 V N 3.458 123.584 119.914 0.353 0.000 2.380 81 V HA 0.264 4.385 4.120 0.002 0.000 0.268 81 V C -0.897 175.362 176.094 0.274 0.000 1.008 81 V CA -0.813 61.616 62.300 0.215 0.000 0.823 81 V CB 0.985 32.735 31.823 -0.122 0.000 1.053 81 V HN 0.557 nan 8.190 nan 0.000 0.446 82 V N 3.251 123.400 119.914 0.392 0.000 2.427 82 V HA 0.251 4.372 4.120 0.002 0.000 0.268 82 V C 0.838 177.214 176.094 0.470 0.000 1.046 82 V CA 0.117 62.646 62.300 0.382 0.000 0.970 82 V CB 1.264 33.278 31.823 0.319 0.000 1.001 82 V HN 0.719 nan 8.190 nan 0.000 0.476 83 D N 1.820 122.426 120.400 0.344 0.000 2.324 83 D HA 0.137 4.778 4.640 0.002 0.000 0.212 83 D C 0.875 177.281 176.300 0.176 0.000 0.984 83 D CA 0.830 55.010 54.000 0.300 0.000 0.885 83 D CB 0.872 41.833 40.800 0.268 0.000 0.996 83 D HN 0.565 nan 8.370 nan 0.000 0.505 84 S N -1.468 114.315 115.700 0.138 0.000 2.596 84 S HA 0.642 5.114 4.470 0.002 0.000 0.270 84 S C -1.966 172.876 174.600 0.403 0.000 1.155 84 S CA -0.911 57.271 58.200 -0.030 0.000 0.827 84 S CB 0.757 63.813 63.200 -0.240 0.000 1.130 84 S HN 0.180 nan 8.310 nan 0.000 0.467 85 W N 0.258 121.852 121.300 0.490 0.000 2.961 85 W HA 0.817 5.478 4.660 0.001 0.000 0.368 85 W C 0.196 177.068 176.519 0.588 0.000 1.213 85 W CA -0.439 57.282 57.345 0.627 0.000 1.173 85 W CB 0.002 29.728 29.460 0.443 0.000 1.487 85 W HN 0.800 nan 8.180 nan 0.000 0.585 86 G N 0.028 109.255 108.800 0.713 0.000 3.199 86 G HA2 0.295 4.256 3.960 0.002 0.000 0.184 86 G HA3 0.295 4.256 3.960 0.002 0.000 0.184 86 G C 0.827 175.981 174.900 0.425 0.000 1.974 86 G CA 0.734 46.069 45.100 0.392 0.000 0.885 86 G HN 0.841 nan 8.290 nan 0.000 0.575 87 T N -3.152 111.619 114.554 0.361 0.000 3.067 87 T HA 0.167 4.518 4.350 0.002 0.000 0.257 87 T C 0.198 175.141 174.700 0.406 0.000 1.105 87 T CA 0.420 62.714 62.100 0.323 0.000 1.104 87 T CB -0.093 68.905 68.868 0.215 0.000 0.925 87 T HN 0.237 nan 8.240 nan 0.000 0.498 88 Y N 1.949 122.436 120.300 0.312 0.000 2.331 88 Y HA 0.570 5.121 4.550 0.002 0.000 0.334 88 Y C -0.221 175.712 175.900 0.056 0.000 0.960 88 Y CA -2.254 55.951 58.100 0.176 0.000 1.130 88 Y CB 1.270 39.815 38.460 0.142 0.000 1.164 88 Y HN -0.042 nan 8.280 nan 0.000 0.458 89 R N 8.454 128.440 120.500 -0.857 0.000 2.216 89 R HA 0.358 4.700 4.340 0.002 0.000 0.332 89 R C -2.594 172.786 176.300 -1.534 0.000 1.056 89 R CA -1.899 53.340 56.100 -1.435 0.000 0.901 89 R CB 0.531 30.043 30.300 -1.314 0.000 1.039 89 R HN 0.471 nan 8.270 nan 0.000 0.456 90 P HA 0.028 nan 4.420 nan 0.000 0.268 90 P C -0.876 175.726 177.300 -1.162 0.000 1.204 90 P CA 0.121 62.484 63.100 -1.228 0.000 0.768 90 P CB 1.313 32.245 31.700 -1.280 0.000 0.842 91 T N -0.239 113.642 114.554 -1.121 0.000 2.812 91 T HA 0.832 5.183 4.350 0.002 0.000 0.294 91 T C -0.151 173.867 174.700 -1.137 0.000 1.159 91 T CA -0.384 60.855 62.100 -1.434 0.000 1.008 91 T CB 1.962 70.209 68.868 -1.035 0.000 1.289 91 T HN 0.551 nan 8.240 nan 0.000 0.514 92 G N -0.062 108.057 108.800 -1.136 0.000 2.635 92 G HA2 0.498 4.459 3.960 0.002 0.000 0.194 92 G HA3 0.498 4.459 3.960 0.002 0.000 0.194 92 G C -1.016 173.823 174.900 -0.101 0.000 1.198 92 G CA -0.472 44.362 45.100 -0.443 0.000 0.972 92 G HN 0.882 nan 8.290 nan 0.000 0.520 93 T N 1.503 116.093 114.554 0.061 0.000 2.743 93 T HA 0.281 4.632 4.350 0.002 0.000 0.290 93 T C -0.365 174.492 174.700 0.262 0.000 0.908 93 T CA 0.177 62.359 62.100 0.137 0.000 1.092 93 T CB 0.057 68.968 68.868 0.071 0.000 0.882 93 T HN 0.389 nan 8.240 nan 0.000 0.531 94 Y N 3.908 124.322 120.300 0.190 0.000 2.632 94 Y HA 0.060 4.611 4.550 0.002 0.000 0.329 94 Y C 1.209 177.048 175.900 -0.102 0.000 1.174 94 Y CA 0.308 58.436 58.100 0.048 0.000 1.469 94 Y CB 0.500 38.988 38.460 0.047 0.000 1.242 94 Y HN 0.478 nan 8.280 nan 0.000 0.540 95 K N 4.072 123.973 120.400 -0.833 0.000 2.436 95 K HA 0.379 4.700 4.320 0.002 0.000 0.198 95 K C 0.513 176.397 176.600 -1.193 0.000 1.174 95 K CA 0.660 56.477 56.287 -0.782 0.000 0.951 95 K CB 1.087 33.218 32.500 -0.614 0.000 1.040 95 K HN 0.948 nan 8.250 nan 0.000 0.536 96 G N 0.774 108.629 108.800 -1.575 0.000 2.350 96 G HA2 0.030 3.991 3.960 0.002 0.000 0.276 96 G HA3 0.030 3.991 3.960 0.002 0.000 0.276 96 G C -1.210 173.338 174.900 -0.588 0.000 1.313 96 G CA -0.246 44.248 45.100 -1.009 0.000 0.903 96 G HN 0.045 nan 8.290 nan 0.000 0.490 97 T N -3.107 111.355 114.554 -0.154 0.000 2.883 97 T HA 0.830 5.181 4.350 0.002 0.000 0.296 97 T C -1.328 173.408 174.700 0.060 0.000 1.117 97 T CA -0.286 61.816 62.100 0.003 0.000 1.006 97 T CB 1.865 70.790 68.868 0.095 0.000 1.191 97 T HN 2.080 nan 8.240 nan 0.000 0.508 98 V N 0.820 120.791 119.914 0.096 0.000 2.668 98 V HA 0.667 4.788 4.120 0.002 0.000 0.304 98 V C -1.495 174.651 176.094 0.087 0.000 1.071 98 V CA -0.832 61.489 62.300 0.034 0.000 0.894 98 V CB 1.970 33.738 31.823 -0.090 0.000 1.008 98 V HN 1.014 nan 8.190 nan 0.000 0.425 99 K N 3.526 123.951 120.400 0.042 0.000 2.227 99 K HA 0.752 5.073 4.320 0.002 0.000 0.280 99 K C -0.600 176.017 176.600 0.028 0.000 1.041 99 K CA 0.187 56.524 56.287 0.084 0.000 0.905 99 K CB 1.582 34.115 32.500 0.055 0.000 1.068 99 K HN 0.718 nan 8.250 nan 0.000 0.470 100 S N 2.760 118.535 115.700 0.126 0.000 2.543 100 S HA 0.169 4.640 4.470 0.002 0.000 0.273 100 S C -1.456 173.268 174.600 0.207 0.000 1.152 100 S CA -0.738 57.496 58.200 0.057 0.000 0.910 100 S CB 0.635 63.714 63.200 -0.202 0.000 1.105 100 S HN 0.818 nan 8.310 nan 0.000 0.465 101 D N 2.986 123.461 120.400 0.125 0.000 2.689 101 D HA -0.182 4.459 4.640 0.002 0.000 0.237 101 D C 0.968 177.352 176.300 0.140 0.000 1.148 101 D CA 1.668 55.749 54.000 0.134 0.000 0.656 101 D CB -1.479 39.427 40.800 0.176 0.000 1.050 101 D HN 1.527 nan 8.370 nan 0.000 0.426 102 G N -1.338 107.527 108.800 0.108 0.000 2.205 102 G HA2 -0.194 3.767 3.960 0.002 0.000 0.261 102 G HA3 -0.194 3.767 3.960 0.002 0.000 0.261 102 G C 0.548 175.497 174.900 0.083 0.000 0.980 102 G CA 0.636 45.785 45.100 0.083 0.000 0.632 102 G HN 0.983 nan 8.290 nan 0.000 0.533 103 G N -1.487 107.391 108.800 0.129 0.000 2.630 103 G HA2 0.692 4.653 3.960 0.002 0.000 0.296 103 G HA3 0.692 4.653 3.960 0.002 0.000 0.296 103 G C -0.721 174.225 174.900 0.076 0.000 1.285 103 G CA 0.342 45.466 45.100 0.040 0.000 0.958 103 G HN 0.593 nan 8.290 nan 0.000 0.479 104 T N 0.608 115.145 114.554 -0.027 0.000 2.797 104 T HA 0.536 4.887 4.350 0.002 0.000 0.279 104 T C -1.371 173.330 174.700 0.001 0.000 0.991 104 T CA 0.056 62.199 62.100 0.071 0.000 0.979 104 T CB 0.795 69.701 68.868 0.064 0.000 0.943 104 T HN 0.306 nan 8.240 nan 0.000 0.444 105 Y N 1.018 121.398 120.300 0.133 0.000 2.429 105 Y HA 0.396 4.947 4.550 0.002 0.000 0.342 105 Y C 0.422 176.376 175.900 0.089 0.000 1.004 105 Y CA -1.296 56.904 58.100 0.168 0.000 1.075 105 Y CB 1.207 39.834 38.460 0.278 0.000 1.214 105 Y HN 0.519 nan 8.280 nan 0.000 0.455 106 D N 2.854 123.361 120.400 0.178 0.000 2.255 106 D HA 0.364 5.005 4.640 0.002 0.000 0.249 106 D C -0.422 175.711 176.300 -0.279 0.000 1.078 106 D CA 0.010 53.958 54.000 -0.087 0.000 0.896 106 D CB 1.718 42.400 40.800 -0.197 0.000 1.194 106 D HN 0.400 nan 8.370 nan 0.000 0.429 107 I N 2.338 122.613 120.570 -0.491 0.000 2.336 107 I HA 0.238 4.409 4.170 0.002 0.000 0.292 107 I C -0.728 175.007 176.117 -0.638 0.000 0.991 107 I CA -0.568 60.505 61.300 -0.377 0.000 1.227 107 I CB 0.598 38.454 38.000 -0.240 0.000 1.366 107 I HN 0.181 nan 8.210 nan 0.000 0.466 108 Y N 2.677 122.946 120.300 -0.053 0.000 2.576 108 Y HA 0.618 5.169 4.550 0.002 0.000 0.346 108 Y C 0.226 176.133 175.900 0.011 0.000 1.018 108 Y CA -1.100 56.955 58.100 -0.075 0.000 1.050 108 Y CB 2.271 40.638 38.460 -0.155 0.000 1.280 108 Y HN 0.494 nan 8.280 nan 0.000 0.474 109 T N -1.412 113.257 114.554 0.192 0.000 2.861 109 T HA 0.814 5.165 4.350 0.002 0.000 0.287 109 T C -0.512 174.292 174.700 0.174 0.000 1.003 109 T CA -0.667 61.552 62.100 0.199 0.000 0.977 109 T CB 1.665 70.584 68.868 0.084 0.000 0.996 109 T HN 0.782 nan 8.240 nan 0.000 0.448 110 T N -0.699 113.992 114.554 0.229 0.000 2.838 110 T HA 0.798 5.149 4.350 0.002 0.000 0.292 110 T C -0.760 173.966 174.700 0.043 0.000 1.113 110 T CA -0.842 61.335 62.100 0.128 0.000 1.008 110 T CB 1.801 70.760 68.868 0.152 0.000 1.259 110 T HN 0.699 nan 8.240 nan 0.000 0.520 111 T N 1.395 115.913 114.554 -0.059 0.000 2.893 111 T HA 0.633 4.984 4.350 0.002 0.000 0.293 111 T C -0.798 173.610 174.700 -0.486 0.000 1.027 111 T CA -0.944 60.969 62.100 -0.312 0.000 0.988 111 T CB 1.435 70.062 68.868 -0.401 0.000 1.043 111 T HN 0.497 nan 8.240 nan 0.000 0.461 112 R N 1.836 121.872 120.500 -0.774 0.000 2.460 112 R HA 0.463 4.804 4.340 0.002 0.000 0.303 112 R C -1.383 174.407 176.300 -0.849 0.000 0.968 112 R CA -0.587 55.056 56.100 -0.762 0.000 0.889 112 R CB 1.328 30.963 30.300 -1.108 0.000 1.123 112 R HN 0.631 nan 8.270 nan 0.000 0.455 113 Y N 0.938 121.101 120.300 -0.229 0.000 2.341 113 Y HA 0.139 4.690 4.550 0.001 0.000 0.338 113 Y C 0.733 176.589 175.900 -0.074 0.000 0.965 113 Y CA -1.046 56.975 58.100 -0.131 0.000 1.108 113 Y CB 1.328 39.740 38.460 -0.079 0.000 1.180 113 Y HN 0.665 nan 8.280 nan 0.000 0.458 114 N N 1.187 119.938 118.700 0.085 0.000 2.714 114 N HA -0.198 4.543 4.740 0.002 0.000 0.253 114 N C -1.343 174.225 175.510 0.096 0.000 1.024 114 N CA 0.722 53.827 53.050 0.092 0.000 0.726 114 N CB -0.668 37.876 38.487 0.096 0.000 0.908 114 N HN 0.828 nan 8.380 nan 0.000 0.542 115 A N 0.199 123.079 122.820 0.099 0.000 2.354 115 A HA 0.841 5.162 4.320 0.002 0.000 0.321 115 A C -2.493 175.268 177.584 0.294 0.000 1.125 115 A CA -1.336 50.804 52.037 0.172 0.000 0.799 115 A CB 1.375 20.433 19.000 0.097 0.000 1.293 115 A HN 0.207 nan 8.150 nan 0.000 0.452 116 P HA 0.285 nan 4.420 nan 0.000 0.275 116 P C -0.207 177.177 177.300 0.140 0.000 1.228 116 P CA 0.142 63.359 63.100 0.196 0.000 0.786 116 P CB 1.246 33.087 31.700 0.235 0.000 0.927 117 S N 1.055 116.689 115.700 -0.110 0.000 2.806 117 S HA 0.429 4.900 4.470 0.002 0.000 0.306 117 S C 1.417 175.548 174.600 -0.783 0.000 1.167 117 S CA -0.795 57.083 58.200 -0.536 0.000 0.847 117 S CB 0.364 63.209 63.200 -0.593 0.000 1.216 117 S HN 0.415 nan 8.310 nan 0.000 0.532 118 I N -1.739 117.993 120.570 -1.398 0.000 2.454 118 I HA 0.007 4.178 4.170 0.002 0.000 0.254 118 I C 0.803 176.581 176.117 -0.565 0.000 1.156 118 I CA 1.373 62.059 61.300 -1.023 0.000 1.433 118 I CB -0.589 36.621 38.000 -1.316 0.000 1.082 118 I HN 0.387 nan 8.210 nan 0.000 0.432 119 D N 1.854 121.952 120.400 -0.503 0.000 2.349 119 D HA 0.223 4.864 4.640 0.002 0.000 0.224 119 D C 1.209 177.398 176.300 -0.186 0.000 1.029 119 D CA 1.140 54.968 54.000 -0.288 0.000 0.879 119 D CB 0.173 40.828 40.800 -0.241 0.000 0.906 119 D HN 0.618 nan 8.370 nan 0.000 0.528 120 G N 0.924 109.610 108.800 -0.191 0.000 2.828 120 G HA2 -0.202 3.759 3.960 0.002 0.000 0.463 120 G HA3 -0.202 3.759 3.960 0.002 0.000 0.463 120 G C -0.169 174.705 174.900 -0.043 0.000 1.394 120 G CA -0.442 44.606 45.100 -0.086 0.000 0.862 120 G HN 0.202 nan 8.290 nan 0.000 0.540 121 D N -1.056 119.350 120.400 0.010 0.000 3.364 121 D HA -0.189 4.452 4.640 0.002 0.000 0.237 121 D C 0.850 177.183 176.300 0.056 0.000 1.750 121 D CA 1.564 55.585 54.000 0.034 0.000 1.121 121 D CB -0.430 40.381 40.800 0.018 0.000 0.767 121 D HN 0.925 nan 8.370 nan 0.000 0.926 122 R N -0.713 119.827 120.500 0.066 0.000 2.795 122 R HA 0.786 5.127 4.340 0.002 0.000 0.275 122 R C -0.228 176.132 176.300 0.101 0.000 0.981 122 R CA -0.615 55.547 56.100 0.102 0.000 0.917 122 R CB 2.609 32.971 30.300 0.105 0.000 1.202 122 R HN 0.502 nan 8.270 nan 0.000 0.469 123 T N -0.422 114.225 114.554 0.154 0.000 2.693 123 T HA 0.303 4.654 4.350 0.002 0.000 0.304 123 T C -1.342 173.445 174.700 0.144 0.000 1.471 123 T CA -0.418 61.767 62.100 0.143 0.000 0.993 123 T CB 1.892 70.840 68.868 0.134 0.000 1.554 123 T HN 0.456 nan 8.240 nan 0.000 0.496 124 T N 2.691 117.290 114.554 0.076 0.000 2.767 124 T HA 0.741 5.092 4.350 0.002 0.000 0.284 124 T C -1.029 173.656 174.700 -0.024 0.000 0.973 124 T CA -0.283 61.753 62.100 -0.107 0.000 0.996 124 T CB -0.186 68.624 68.868 -0.097 0.000 0.927 124 T HN 0.465 nan 8.240 nan 0.000 0.456 125 F N -0.750 119.095 119.950 -0.175 0.000 2.686 125 F HA 0.719 5.247 4.527 0.002 0.000 0.311 125 F C -0.401 175.268 175.800 -0.218 0.000 1.128 125 F CA -1.256 56.650 58.000 -0.157 0.000 0.946 125 F CB 0.632 39.591 39.000 -0.069 0.000 1.336 125 F HN 0.261 nan 8.300 nan 0.000 0.457 126 T N 1.343 115.899 114.554 0.003 0.000 2.909 126 T HA 0.460 4.811 4.350 0.002 0.000 0.286 126 T C -0.807 173.818 174.700 -0.125 0.000 1.002 126 T CA -0.589 61.451 62.100 -0.100 0.000 1.074 126 T CB 1.208 70.015 68.868 -0.101 0.000 0.984 126 T HN 0.599 nan 8.240 nan 0.000 0.495 127 Q N 1.273 121.019 119.800 -0.089 0.000 2.340 127 Q HA 0.419 4.761 4.340 0.002 0.000 0.268 127 Q C -1.405 174.566 176.000 -0.050 0.000 1.031 127 Q CA -0.905 54.796 55.803 -0.170 0.000 0.804 127 Q CB 1.698 30.421 28.738 -0.024 0.000 1.286 127 Q HN 0.533 nan 8.270 nan 0.000 0.448 128 Y N 0.960 120.998 120.300 -0.437 0.000 2.330 128 Y HA 0.425 4.976 4.550 0.002 0.000 0.336 128 Y C -0.766 174.783 175.900 -0.584 0.000 1.036 128 Y CA -1.544 56.198 58.100 -0.597 0.000 1.125 128 Y CB 0.807 38.635 38.460 -1.055 0.000 1.194 128 Y HN 0.564 nan 8.280 nan 0.000 0.469 129 W N 0.274 121.440 121.300 -0.223 0.000 2.936 129 W HA 0.645 5.306 4.660 0.002 0.000 0.338 129 W C -0.628 175.976 176.519 0.141 0.000 1.121 129 W CA -0.708 56.655 57.345 0.030 0.000 1.209 129 W CB 1.935 31.436 29.460 0.068 0.000 1.420 129 W HN 0.182 nan 8.180 nan 0.000 0.516 130 S N 1.719 117.793 115.700 0.622 0.000 2.733 130 S HA 0.615 5.086 4.470 0.002 0.000 0.307 130 S C -1.249 173.706 174.600 0.591 0.000 1.127 130 S CA -0.569 57.990 58.200 0.598 0.000 1.097 130 S CB 0.701 64.251 63.200 0.582 0.000 1.003 130 S HN 0.208 nan 8.310 nan 0.000 0.477 131 V N 4.478 124.709 119.914 0.528 0.000 2.409 131 V HA 0.460 4.581 4.120 0.002 0.000 0.291 131 V C 0.474 176.785 176.094 0.361 0.000 1.020 131 V CA -0.974 61.581 62.300 0.425 0.000 0.848 131 V CB 1.455 33.397 31.823 0.199 0.000 0.990 131 V HN 0.726 nan 8.190 nan 0.000 0.430 132 R N 2.482 123.160 120.500 0.297 0.000 2.640 132 R HA 0.043 4.384 4.340 0.002 0.000 0.270 132 R C 1.322 177.722 176.300 0.166 0.000 1.024 132 R CA 0.311 56.353 56.100 -0.097 0.000 1.085 132 R CB 0.477 30.697 30.300 -0.134 0.000 0.963 132 R HN 0.753 nan 8.270 nan 0.000 0.426 133 Q N 0.669 120.510 119.800 0.068 0.000 2.119 133 Q HA -0.085 4.256 4.340 0.002 0.000 0.201 133 Q C 0.129 176.284 176.000 0.259 0.000 0.972 133 Q CA 1.414 57.299 55.803 0.136 0.000 0.847 133 Q CB 0.213 28.997 28.738 0.076 0.000 0.903 133 Q HN 0.649 nan 8.270 nan 0.000 0.433 134 S N -0.434 115.402 115.700 0.226 0.000 2.568 134 S HA 0.462 4.933 4.470 0.002 0.000 0.293 134 S C -0.935 173.694 174.600 0.047 0.000 1.089 134 S CA -1.156 57.164 58.200 0.201 0.000 0.945 134 S CB 2.125 65.375 63.200 0.083 0.000 1.077 134 S HN -0.037 nan 8.310 nan 0.000 0.485 135 K N 1.108 121.360 120.400 -0.247 0.000 2.451 135 K HA 0.123 4.444 4.320 0.002 0.000 0.280 135 K C 0.264 176.764 176.600 -0.167 0.000 1.020 135 K CA -0.070 55.934 56.287 -0.471 0.000 1.008 135 K CB 0.471 32.607 32.500 -0.607 0.000 0.917 135 K HN 0.469 nan 8.250 nan 0.000 0.478 136 R N 4.034 124.475 120.500 -0.098 0.000 2.347 136 R HA 0.109 4.450 4.340 0.002 0.000 0.304 136 R C -2.216 174.083 176.300 -0.001 0.000 1.072 136 R CA -1.537 54.555 56.100 -0.013 0.000 0.980 136 R CB 0.370 30.706 30.300 0.061 0.000 0.986 136 R HN 0.329 nan 8.270 nan 0.000 0.448 137 P HA 0.003 nan 4.420 nan 0.000 0.266 137 P C -0.699 176.631 177.300 0.051 0.000 1.195 137 P CA 0.034 63.154 63.100 0.032 0.000 0.768 137 P CB 0.865 32.581 31.700 0.027 0.000 0.838 138 T N -2.028 112.578 114.554 0.087 0.000 2.937 138 T HA 0.598 4.949 4.350 0.002 0.000 0.283 138 T C 0.930 175.689 174.700 0.099 0.000 1.012 138 T CA -0.086 62.080 62.100 0.110 0.000 0.997 138 T CB 1.383 70.363 68.868 0.187 0.000 1.136 138 T HN 0.697 nan 8.240 nan 0.000 0.551 139 G N 0.013 108.876 108.800 0.106 0.000 2.175 139 G HA2 -0.177 3.784 3.960 0.002 0.000 0.244 139 G HA3 -0.177 3.784 3.960 0.002 0.000 0.244 139 G C 0.172 175.114 174.900 0.069 0.000 0.982 139 G CA 0.162 45.318 45.100 0.093 0.000 0.641 139 G HN 0.992 nan 8.290 nan 0.000 0.527 140 S N 0.147 115.873 115.700 0.042 0.000 2.648 140 S HA 0.617 5.088 4.470 0.002 0.000 0.305 140 S C -0.138 174.462 174.600 0.001 0.000 1.094 140 S CA -0.736 57.481 58.200 0.028 0.000 0.983 140 S CB 1.033 64.240 63.200 0.011 0.000 1.101 140 S HN 0.310 nan 8.310 nan 0.000 0.514 141 N N 2.295 121.026 118.700 0.051 0.000 2.406 141 N HA 0.349 5.090 4.740 0.002 0.000 0.265 141 N C -0.424 175.021 175.510 -0.108 0.000 1.203 141 N CA 0.044 53.143 53.050 0.082 0.000 0.945 141 N CB 0.665 39.297 38.487 0.242 0.000 1.165 141 N HN 0.624 nan 8.380 nan 0.000 0.485 142 A N 2.050 124.634 122.820 -0.393 0.000 2.306 142 A HA 0.739 5.060 4.320 0.002 0.000 0.330 142 A C 0.090 177.436 177.584 -0.396 0.000 1.146 142 A CA -0.456 51.301 52.037 -0.466 0.000 0.827 142 A CB 0.927 19.424 19.000 -0.839 0.000 1.178 142 A HN 0.423 nan 8.150 nan 0.000 0.490 143 T N 1.603 116.069 114.554 -0.147 0.000 2.861 143 T HA 0.570 4.921 4.350 0.002 0.000 0.287 143 T C -0.622 174.131 174.700 0.090 0.000 1.003 143 T CA -0.018 62.055 62.100 -0.044 0.000 0.977 143 T CB 0.849 69.706 68.868 -0.020 0.000 0.996 143 T HN 0.431 nan 8.240 nan 0.000 0.448 144 I N 2.796 123.439 120.570 0.121 0.000 2.437 144 I HA 0.216 4.387 4.170 0.002 0.000 0.279 144 I C 0.140 176.337 176.117 0.132 0.000 1.028 144 I CA -0.612 60.787 61.300 0.165 0.000 1.142 144 I CB 1.450 39.550 38.000 0.168 0.000 1.266 144 I HN 0.568 nan 8.210 nan 0.000 0.461 145 T N 6.449 121.082 114.554 0.131 0.000 3.185 145 T HA 0.046 4.397 4.350 0.002 0.000 0.287 145 T C 1.002 175.792 174.700 0.149 0.000 1.051 145 T CA -0.183 61.971 62.100 0.091 0.000 1.051 145 T CB -0.196 68.687 68.868 0.026 0.000 1.034 145 T HN 0.377 nan 8.240 nan 0.000 0.685 146 F N 2.926 122.853 119.950 -0.038 0.000 2.202 146 F HA -0.154 4.374 4.527 0.002 0.000 0.301 146 F C 2.502 178.195 175.800 -0.178 0.000 1.082 146 F CA 1.352 59.292 58.000 -0.100 0.000 1.313 146 F CB -0.665 38.241 39.000 -0.156 0.000 1.024 146 F HN 0.464 nan 8.300 nan 0.000 0.495 147 T N -0.240 114.206 114.554 -0.181 0.000 2.759 147 T HA -0.254 4.097 4.350 0.002 0.000 0.269 147 T C 1.864 176.353 174.700 -0.351 0.000 1.042 147 T CA 2.230 64.161 62.100 -0.282 0.000 1.140 147 T CB -0.483 68.335 68.868 -0.084 0.000 0.864 147 T HN 0.496 nan 8.240 nan 0.000 0.455 148 N N -0.677 117.840 118.700 -0.306 0.000 2.120 148 N HA -0.104 4.637 4.740 0.002 0.000 0.188 148 N C 1.880 177.036 175.510 -0.590 0.000 1.024 148 N CA 1.133 53.951 53.050 -0.387 0.000 0.852 148 N CB -0.102 38.157 38.487 -0.379 0.000 1.003 148 N HN 0.519 nan 8.380 nan 0.000 0.424 149 H N 0.085 118.774 119.070 -0.634 0.000 2.333 149 H HA -0.004 4.553 4.556 0.002 0.000 0.302 149 H C 2.298 176.767 175.328 -1.432 0.000 1.075 149 H CA 0.953 56.391 56.048 -1.017 0.000 1.348 149 H CB -0.259 28.872 29.762 -1.051 0.000 1.393 149 H HN 0.056 nan 8.280 nan 0.000 0.509 150 V N 2.114 121.294 119.914 -1.224 0.000 2.332 150 V HA -0.261 3.860 4.120 0.002 0.000 0.248 150 V C 2.096 177.899 176.094 -0.486 0.000 1.055 150 V CA 1.793 63.535 62.300 -0.930 0.000 1.038 150 V CB -0.382 30.926 31.823 -0.858 0.000 0.651 150 V HN 0.438 nan 8.190 nan 0.000 0.450 151 N N 0.321 118.766 118.700 -0.425 0.000 2.188 151 N HA -0.068 4.673 4.740 0.002 0.000 0.184 151 N C 1.877 177.254 175.510 -0.222 0.000 1.018 151 N CA 1.577 54.470 53.050 -0.261 0.000 0.858 151 N CB -0.509 37.845 38.487 -0.221 0.000 0.989 151 N HN 0.489 nan 8.380 nan 0.000 0.426 152 A N 0.609 123.265 122.820 -0.272 0.000 1.902 152 A HA -0.120 4.201 4.320 0.002 0.000 0.217 152 A C 1.827 179.445 177.584 0.057 0.000 1.181 152 A CA 1.025 52.980 52.037 -0.137 0.000 0.623 152 A CB -0.882 18.034 19.000 -0.141 0.000 0.818 152 A HN 0.307 nan 8.150 nan 0.000 0.443 153 W N 0.286 121.510 121.300 -0.127 0.000 2.363 153 W HA -0.049 4.612 4.660 0.001 0.000 0.296 153 W C 2.187 178.593 176.519 -0.189 0.000 1.212 153 W CA 1.017 58.263 57.345 -0.167 0.000 1.260 153 W CB -0.869 28.434 29.460 -0.261 0.000 1.131 153 W HN 0.341 nan 8.180 nan 0.000 0.530 154 K N 0.494 120.914 120.400 0.034 0.000 2.057 154 K HA -0.154 4.167 4.320 0.002 0.000 0.207 154 K C 2.113 178.659 176.600 -0.091 0.000 1.049 154 K CA 2.089 58.355 56.287 -0.034 0.000 0.931 154 K CB -0.444 32.020 32.500 -0.061 0.000 0.714 154 K HN 0.078 nan 8.250 nan 0.000 0.440 155 S N -0.383 115.213 115.700 -0.173 0.000 2.547 155 S HA -0.112 4.359 4.470 0.002 0.000 0.235 155 S C 0.902 175.259 174.600 -0.405 0.000 0.980 155 S CA 0.842 58.869 58.200 -0.289 0.000 0.941 155 S CB -0.367 62.613 63.200 -0.367 0.000 0.763 155 S HN 0.396 nan 8.310 nan 0.000 0.532 156 H N 0.362 119.393 119.070 -0.065 0.000 2.486 156 H HA 0.462 5.019 4.556 0.001 0.000 0.284 156 H C 1.421 176.688 175.328 -0.103 0.000 1.103 156 H CA -0.046 55.948 56.048 -0.090 0.000 1.089 156 H CB 0.313 30.004 29.762 -0.119 0.000 1.603 156 H HN 0.465 nan 8.280 nan 0.000 0.557 157 G N 1.141 109.928 108.800 -0.022 0.000 2.153 157 G HA2 -0.349 3.612 3.960 0.002 0.000 0.252 157 G HA3 -0.349 3.612 3.960 0.002 0.000 0.252 157 G C 0.260 175.122 174.900 -0.062 0.000 0.994 157 G CA 0.130 45.213 45.100 -0.029 0.000 0.698 157 G HN 0.338 nan 8.290 nan 0.000 0.521 158 M N 1.361 120.876 119.600 -0.142 0.000 2.589 158 M HA 0.301 4.782 4.480 0.002 0.000 0.340 158 M C -0.033 176.198 176.300 -0.116 0.000 1.308 158 M CA -0.177 54.882 55.300 -0.402 0.000 1.332 158 M CB 0.263 32.286 32.600 -0.961 0.000 1.219 158 M HN 0.259 nan 8.290 nan 0.000 0.467 159 N N 2.311 121.076 118.700 0.109 0.000 2.438 159 N HA 0.549 5.290 4.740 0.002 0.000 0.282 159 N C -0.913 174.742 175.510 0.242 0.000 1.037 159 N CA -0.583 52.559 53.050 0.154 0.000 0.942 159 N CB 1.520 40.051 38.487 0.074 0.000 1.136 159 N HN 0.449 nan 8.380 nan 0.000 0.481 160 L N 0.765 122.083 121.223 0.159 0.000 2.456 160 L HA 0.424 4.765 4.340 0.002 0.000 0.257 160 L C 1.520 178.300 176.870 -0.151 0.000 1.162 160 L CA -0.606 54.209 54.840 -0.040 0.000 0.808 160 L CB 0.417 42.368 42.059 -0.180 0.000 1.136 160 L HN 0.573 nan 8.230 nan 0.000 0.466 161 G N -0.547 108.070 108.800 -0.304 0.000 2.684 161 G HA2 0.203 4.164 3.960 0.002 0.000 0.255 161 G HA3 0.203 4.164 3.960 0.002 0.000 0.255 161 G C 0.789 175.552 174.900 -0.229 0.000 1.219 161 G CA 0.146 45.096 45.100 -0.249 0.000 0.901 161 G HN 0.755 nan 8.290 nan 0.000 0.548 162 S N -1.003 114.639 115.700 -0.096 0.000 2.503 162 S HA 0.032 4.503 4.470 0.002 0.000 0.217 162 S C 0.889 175.538 174.600 0.082 0.000 0.999 162 S CA 0.031 58.250 58.200 0.031 0.000 0.914 162 S CB 0.058 63.281 63.200 0.037 0.000 0.782 162 S HN 0.467 nan 8.310 nan 0.000 0.520 163 N N 0.945 119.626 118.700 -0.031 0.000 2.485 163 N HA 0.280 5.021 4.740 0.002 0.000 0.243 163 N C -1.957 173.530 175.510 -0.038 0.000 0.987 163 N CA -0.617 52.444 53.050 0.017 0.000 0.940 163 N CB 0.276 38.745 38.487 -0.030 0.000 1.122 163 N HN 0.309 nan 8.380 nan 0.000 0.509 164 W N 3.096 124.372 121.300 -0.039 0.000 2.316 164 W HA 0.583 5.244 4.660 0.001 0.000 0.311 164 W C 0.696 177.174 176.519 -0.069 0.000 1.217 164 W CA -0.330 56.992 57.345 -0.038 0.000 1.199 164 W CB 0.779 30.226 29.460 -0.021 0.000 1.202 164 W HN 0.508 nan 8.180 nan 0.000 0.528 165 A N 3.623 126.466 122.820 0.038 0.000 3.068 165 A HA 0.656 4.977 4.320 0.002 0.000 0.229 165 A C -0.817 176.713 177.584 -0.089 0.000 1.561 165 A CA -0.577 51.400 52.037 -0.101 0.000 0.876 165 A CB -0.404 18.403 19.000 -0.321 0.000 1.700 165 A HN 0.615 nan 8.150 nan 0.000 0.535 166 Y N -1.208 118.969 120.300 -0.205 0.000 2.385 166 Y HA 0.484 5.035 4.550 0.002 0.000 0.346 166 Y C 0.157 176.006 175.900 -0.084 0.000 1.270 166 Y CA -0.120 57.792 58.100 -0.314 0.000 1.472 166 Y CB 0.354 38.283 38.460 -0.885 0.000 1.354 166 Y HN 0.660 nan 8.280 nan 0.000 0.611 167 Q N 2.462 122.415 119.800 0.255 0.000 2.309 167 Q HA 0.603 4.944 4.340 0.002 0.000 0.254 167 Q C -2.061 174.162 176.000 0.372 0.000 0.938 167 Q CA -0.802 55.156 55.803 0.260 0.000 0.789 167 Q CB 1.876 30.788 28.738 0.289 0.000 1.313 167 Q HN 0.939 nan 8.270 nan 0.000 0.438 168 V N 0.851 120.938 119.914 0.288 0.000 3.078 168 V HA 0.691 4.812 4.120 0.002 0.000 0.311 168 V C -0.967 175.218 176.094 0.152 0.000 1.138 168 V CA -1.218 61.215 62.300 0.221 0.000 1.007 168 V CB 2.074 34.000 31.823 0.171 0.000 1.045 168 V HN 0.866 nan 8.190 nan 0.000 0.432 169 M N 3.561 123.231 119.600 0.117 0.000 2.201 169 M HA 0.807 5.288 4.480 0.002 0.000 0.345 169 M C -0.095 176.262 176.300 0.095 0.000 1.352 169 M CA -0.009 55.328 55.300 0.061 0.000 1.218 169 M CB -0.494 32.134 32.600 0.046 0.000 1.512 169 M HN 1.297 nan 8.290 nan 0.000 0.447 170 A N 3.000 125.851 122.820 0.051 0.000 2.347 170 A HA 0.919 5.240 4.320 0.002 0.000 0.301 170 A C -0.648 176.995 177.584 0.099 0.000 1.163 170 A CA -0.694 51.370 52.037 0.045 0.000 0.860 170 A CB 1.156 20.089 19.000 -0.112 0.000 1.367 170 A HN 0.587 nan 8.150 nan 0.000 0.461 171 T N 1.265 115.896 114.554 0.128 0.000 2.833 171 T HA 0.473 4.824 4.350 0.002 0.000 0.297 171 T C -0.693 173.919 174.700 -0.146 0.000 1.015 171 T CA -0.162 62.031 62.100 0.155 0.000 0.963 171 T CB 0.682 69.781 68.868 0.385 0.000 0.955 171 T HN 0.639 nan 8.240 nan 0.000 0.449 172 E N 2.362 122.431 120.200 -0.219 0.000 2.183 172 E HA 0.664 5.015 4.350 0.002 0.000 0.271 172 E C -0.421 175.682 176.600 -0.829 0.000 0.919 172 E CA -0.804 55.242 56.400 -0.591 0.000 0.781 172 E CB 1.182 30.771 29.700 -0.184 0.000 1.140 172 E HN 0.721 nan 8.360 nan 0.000 0.402 173 G N 2.569 110.439 108.800 -1.550 0.000 2.524 173 G HA2 0.436 4.397 3.960 0.002 0.000 0.310 173 G HA3 0.436 4.397 3.960 0.002 0.000 0.310 173 G C -2.112 172.600 174.900 -0.313 0.000 1.279 173 G CA -0.476 44.103 45.100 -0.868 0.000 0.974 173 G HN 0.430 nan 8.290 nan 0.000 0.484 174 Y N 1.172 121.383 120.300 -0.149 0.000 2.331 174 Y HA 0.303 4.854 4.550 0.002 0.000 0.326 174 Y C 0.537 176.478 175.900 0.069 0.000 1.020 174 Y CA -0.824 57.260 58.100 -0.027 0.000 1.136 174 Y CB 1.275 39.702 38.460 -0.055 0.000 1.157 174 Y HN 0.766 nan 8.280 nan 0.000 0.444 175 Q N 3.256 122.801 119.800 -0.425 0.000 2.431 175 Q HA -0.204 4.137 4.340 0.002 0.000 0.344 175 Q C -0.455 175.511 176.000 -0.058 0.000 1.384 175 Q CA 1.372 56.982 55.803 -0.321 0.000 0.984 175 Q CB -1.586 26.798 28.738 -0.590 0.000 1.204 175 Q HN 0.728 nan 8.270 nan 0.000 0.392 176 S N -2.279 113.509 115.700 0.146 0.000 2.790 176 S HA 0.822 5.293 4.470 0.002 0.000 0.292 176 S C -0.632 174.155 174.600 0.312 0.000 1.197 176 S CA -0.533 57.803 58.200 0.227 0.000 0.851 176 S CB 2.559 65.950 63.200 0.319 0.000 1.217 176 S HN 0.152 nan 8.310 nan 0.000 0.526 177 S N -1.347 114.379 115.700 0.044 0.000 2.661 177 S HA 1.032 5.503 4.470 0.002 0.000 0.285 177 S C -0.064 173.879 174.600 -1.095 0.000 1.138 177 S CA -0.219 57.685 58.200 -0.494 0.000 0.855 177 S CB 1.391 64.413 63.200 -0.297 0.000 1.136 177 S HN 1.847 nan 8.310 nan 0.000 0.484 178 G N 0.298 108.094 108.800 -1.673 0.000 2.343 178 G HA2 0.464 4.425 3.960 0.002 0.000 0.289 178 G HA3 0.464 4.425 3.960 0.002 0.000 0.289 178 G C -1.715 172.296 174.900 -1.483 0.000 1.295 178 G CA -0.535 43.608 45.100 -1.595 0.000 0.869 178 G HN 0.763 nan 8.290 nan 0.000 0.522 179 S N -0.999 114.209 115.700 -0.819 0.000 2.546 179 S HA 0.913 5.384 4.470 0.002 0.000 0.274 179 S C -0.448 174.256 174.600 0.174 0.000 1.121 179 S CA 0.107 58.201 58.200 -0.176 0.000 0.887 179 S CB 1.735 64.865 63.200 -0.117 0.000 1.094 179 S HN 1.961 nan 8.310 nan 0.000 0.474 180 S N 2.101 118.045 115.700 0.407 0.000 2.537 180 S HA 0.684 5.155 4.470 0.002 0.000 0.270 180 S C -1.856 172.911 174.600 0.279 0.000 1.142 180 S CA -0.808 57.672 58.200 0.467 0.000 0.870 180 S CB 1.820 65.487 63.200 0.777 0.000 1.112 180 S HN 0.564 nan 8.310 nan 0.000 0.466 181 N N 1.739 120.550 118.700 0.184 0.000 2.533 181 N HA 0.513 5.254 4.740 0.002 0.000 0.289 181 N C -1.798 173.691 175.510 -0.034 0.000 1.103 181 N CA -0.202 52.869 53.050 0.035 0.000 0.877 181 N CB 1.927 40.458 38.487 0.074 0.000 1.419 181 N HN 0.616 nan 8.380 nan 0.000 0.517 182 V N 1.800 121.526 119.914 -0.314 0.000 2.735 182 V HA 0.574 4.695 4.120 0.002 0.000 0.310 182 V C -0.028 176.004 176.094 -0.103 0.000 1.061 182 V CA -0.599 61.575 62.300 -0.209 0.000 0.913 182 V CB 2.070 33.705 31.823 -0.312 0.000 1.005 182 V HN 0.556 nan 8.190 nan 0.000 0.428 183 T N 3.231 117.893 114.554 0.181 0.000 2.786 183 T HA 0.642 4.993 4.350 0.002 0.000 0.283 183 T C -0.496 174.515 174.700 0.518 0.000 0.992 183 T CA -0.363 61.932 62.100 0.325 0.000 0.954 183 T CB 1.479 70.537 68.868 0.318 0.000 0.934 183 T HN 0.412 nan 8.240 nan 0.000 0.440 184 V N 4.380 124.581 119.914 0.477 0.000 2.581 184 V HA 0.861 4.982 4.120 0.002 0.000 0.303 184 V C -0.597 175.831 176.094 0.555 0.000 1.041 184 V CA -0.904 61.652 62.300 0.426 0.000 0.907 184 V CB 1.308 33.282 31.823 0.252 0.000 0.994 184 V HN 1.051 nan 8.190 nan 0.000 0.442 185 W N 0.000 121.466 121.300 0.276 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.526 57.345 0.301 0.000 1.226 185 W CB 0.000 29.579 29.460 0.198 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535