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 1xxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.875 177.584 0.486 0.000 1.274 1 A CA 0.000 52.258 52.037 0.368 0.000 0.836 1 A CB 0.000 19.187 19.000 0.311 0.000 0.831 2 S N 1.598 117.517 115.700 0.364 0.000 2.554 2 S HA 0.705 5.182 4.470 0.012 0.000 0.278 2 S C 0.519 175.223 174.600 0.174 0.000 1.242 2 S CA 0.345 58.702 58.200 0.261 0.000 1.051 2 S CB 0.867 64.153 63.200 0.143 0.000 0.986 2 S HN 1.992 nan 8.310 nan 0.000 0.502 3 T N -0.266 114.193 114.554 -0.159 0.000 2.898 3 T HA 0.371 4.728 4.350 0.012 0.000 0.301 3 T C -0.052 174.510 174.700 -0.231 0.000 1.049 3 T CA -0.071 61.645 62.100 -0.640 0.000 1.095 3 T CB 0.593 69.094 68.868 -0.613 0.000 0.976 3 T HN 0.813 nan 8.240 nan 0.000 0.539 4 D N -1.161 119.139 120.400 -0.167 0.000 2.562 4 D HA 0.134 4.781 4.640 0.012 0.000 0.246 4 D C -0.708 175.674 176.300 0.137 0.000 1.347 4 D CA -0.415 53.608 54.000 0.039 0.000 0.800 4 D CB -0.393 40.484 40.800 0.130 0.000 1.111 4 D HN 0.577 nan 8.370 nan 0.000 0.508 5 Y N 0.635 120.895 120.300 -0.067 0.000 2.457 5 Y HA 0.461 5.018 4.550 0.011 0.000 0.343 5 Y C -1.882 174.044 175.900 0.043 0.000 0.994 5 Y CA -1.453 56.646 58.100 -0.002 0.000 1.031 5 Y CB 1.876 40.344 38.460 0.012 0.000 1.246 5 Y HN 0.132 nan 8.280 nan 0.000 0.449 6 W N 8.768 129.519 121.300 -0.914 0.000 2.362 6 W HA 0.415 5.082 4.660 0.011 0.000 0.316 6 W C -1.505 174.425 176.519 -0.982 0.000 1.024 6 W CA -0.884 56.044 57.345 -0.695 0.000 1.270 6 W CB 1.638 30.836 29.460 -0.437 0.000 1.273 6 W HN 0.636 nan 8.180 nan 0.000 0.424 7 Q N 5.278 124.492 119.800 -0.976 0.000 2.331 7 Q HA 0.206 4.553 4.340 0.012 0.000 0.257 7 Q C -1.458 173.844 176.000 -1.162 0.000 0.957 7 Q CA 0.168 55.440 55.803 -0.885 0.000 0.923 7 Q CB 0.909 29.337 28.738 -0.517 0.000 1.212 7 Q HN 0.448 nan 8.270 nan 0.000 0.443 8 N N 4.812 122.961 118.700 -0.919 0.000 2.653 8 N HA 0.265 5.012 4.740 0.012 0.000 0.261 8 N C -2.477 172.878 175.510 -0.258 0.000 1.216 8 N CA -0.400 52.195 53.050 -0.760 0.000 0.784 8 N CB 0.348 38.236 38.487 -0.999 0.000 1.327 8 N HN 0.648 nan 8.380 nan 0.000 0.539 9 W N 3.129 124.251 121.300 -0.296 0.000 2.883 9 W HA 0.630 5.296 4.660 0.011 0.000 0.335 9 W C -1.097 175.379 176.519 -0.072 0.000 1.083 9 W CA -0.459 56.790 57.345 -0.160 0.000 1.233 9 W CB 1.786 31.171 29.460 -0.124 0.000 1.412 9 W HN 0.249 nan 8.180 nan 0.000 0.490 10 T N 3.511 117.331 114.554 -1.224 0.000 2.900 10 T HA 0.173 4.530 4.350 0.012 0.000 0.295 10 T C 0.384 174.090 174.700 -1.658 0.000 1.044 10 T CA -0.281 61.106 62.100 -1.189 0.000 0.995 10 T CB 1.185 69.725 68.868 -0.547 0.000 1.072 10 T HN 0.548 nan 8.240 nan 0.000 0.473 11 D N 1.620 121.271 120.400 -1.249 0.000 2.363 11 D HA 0.218 4.865 4.640 0.012 0.000 0.226 11 D C 1.509 177.637 176.300 -0.288 0.000 1.020 11 D CA 0.991 54.652 54.000 -0.565 0.000 0.892 11 D CB -0.325 40.400 40.800 -0.126 0.000 0.900 11 D HN 1.065 nan 8.370 nan 0.000 0.531 12 G N -0.986 107.627 108.800 -0.311 0.000 2.213 12 G HA2 -0.153 3.814 3.960 0.012 0.000 0.226 12 G HA3 -0.153 3.814 3.960 0.012 0.000 0.226 12 G C 0.656 175.489 174.900 -0.112 0.000 0.992 12 G CA -0.081 44.911 45.100 -0.179 0.000 0.632 12 G HN 0.777 nan 8.290 nan 0.000 0.511 13 G N 0.359 109.103 108.800 -0.094 0.000 2.378 13 G HA2 0.611 4.578 3.960 0.012 0.000 0.255 13 G HA3 0.611 4.578 3.960 0.012 0.000 0.255 13 G C 1.367 176.250 174.900 -0.027 0.000 1.270 13 G CA 1.522 46.602 45.100 -0.034 0.000 0.876 13 G HN 1.827 nan 8.290 nan 0.000 0.521 14 G N 1.503 110.296 108.800 -0.012 0.000 2.596 14 G HA2 -0.265 3.702 3.960 0.012 0.000 0.295 14 G HA3 -0.265 3.702 3.960 0.012 0.000 0.295 14 G C 0.063 174.942 174.900 -0.034 0.000 1.240 14 G CA 0.501 45.598 45.100 -0.004 0.000 0.985 14 G HN 1.104 nan 8.290 nan 0.000 0.555 15 I N 0.155 120.709 120.570 -0.027 0.000 2.418 15 I HA 0.504 4.681 4.170 0.012 0.000 0.287 15 I C -0.357 175.706 176.117 -0.091 0.000 1.008 15 I CA -0.773 60.495 61.300 -0.053 0.000 1.104 15 I CB 2.134 40.114 38.000 -0.032 0.000 1.264 15 I HN 0.327 nan 8.210 nan 0.000 0.438 16 V N 5.867 125.676 119.914 -0.175 0.000 2.357 16 V HA 0.356 4.483 4.120 0.012 0.000 0.281 16 V C -0.510 175.478 176.094 -0.177 0.000 1.015 16 V CA -0.702 61.406 62.300 -0.320 0.000 0.827 16 V CB 1.319 32.794 31.823 -0.580 0.000 1.018 16 V HN 0.614 nan 8.190 nan 0.000 0.432 17 N N 4.264 122.917 118.700 -0.078 0.000 2.546 17 N HA 0.598 5.345 4.740 0.012 0.000 0.238 17 N C -0.139 175.414 175.510 0.072 0.000 0.984 17 N CA -0.045 53.005 53.050 0.000 0.000 0.935 17 N CB 2.091 40.588 38.487 0.016 0.000 1.122 17 N HN 0.759 nan 8.380 nan 0.000 0.510 18 A N 1.852 124.741 122.820 0.114 0.000 2.292 18 A HA 0.602 4.929 4.320 0.012 0.000 0.319 18 A C -0.142 177.646 177.584 0.340 0.000 1.206 18 A CA -0.563 51.648 52.037 0.289 0.000 0.835 18 A CB 0.840 20.015 19.000 0.293 0.000 1.164 18 A HN 0.328 nan 8.150 nan 0.000 0.505 19 V N 3.498 123.602 119.914 0.316 0.000 2.384 19 V HA 0.218 4.345 4.120 0.012 0.000 0.287 19 V C 0.057 176.081 176.094 -0.117 0.000 1.020 19 V CA -0.866 61.493 62.300 0.098 0.000 0.850 19 V CB 1.529 33.388 31.823 0.059 0.000 0.987 19 V HN 0.905 nan 8.190 nan 0.000 0.436 20 N N 4.414 122.775 118.700 -0.564 0.000 2.508 20 N HA 0.224 4.971 4.740 0.012 0.000 0.253 20 N C 0.364 175.581 175.510 -0.488 0.000 1.145 20 N CA 0.273 52.635 53.050 -1.148 0.000 0.973 20 N CB 1.107 38.642 38.487 -1.587 0.000 1.305 20 N HN 0.783 nan 8.380 nan 0.000 0.506 21 G N 1.124 109.767 108.800 -0.261 0.000 2.494 21 G HA2 0.103 4.070 3.960 0.012 0.000 0.270 21 G HA3 0.103 4.070 3.960 0.012 0.000 0.270 21 G C -0.478 174.358 174.900 -0.106 0.000 1.423 21 G CA -0.565 44.464 45.100 -0.117 0.000 1.055 21 G HN 0.506 nan 8.290 nan 0.000 0.536 22 S N -0.435 115.232 115.700 -0.054 0.000 2.516 22 S HA 0.449 4.926 4.470 0.012 0.000 0.282 22 S C 1.298 175.884 174.600 -0.024 0.000 1.286 22 S CA 0.935 59.108 58.200 -0.046 0.000 1.066 22 S CB -0.604 62.577 63.200 -0.031 0.000 0.884 22 S HN 2.107 nan 8.310 nan 0.000 0.491 23 G N 4.957 113.736 108.800 -0.035 0.000 2.596 23 G HA2 -0.291 3.676 3.960 0.012 0.000 0.304 23 G HA3 -0.291 3.676 3.960 0.012 0.000 0.304 23 G C 0.891 175.802 174.900 0.018 0.000 1.189 23 G CA 0.297 45.392 45.100 -0.008 0.000 0.986 23 G HN 1.597 nan 8.290 nan 0.000 0.548 24 G N 1.049 109.899 108.800 0.083 0.000 2.985 24 G HA2 0.252 4.219 3.960 0.012 0.000 0.209 24 G HA3 0.252 4.219 3.960 0.012 0.000 0.209 24 G C 0.610 175.655 174.900 0.241 0.000 1.165 24 G CA 0.917 46.108 45.100 0.152 0.000 0.776 24 G HN 0.796 nan 8.290 nan 0.000 0.541 25 N N 0.061 118.863 118.700 0.169 0.000 2.529 25 N HA 0.388 5.135 4.740 0.012 0.000 0.278 25 N C -0.980 174.672 175.510 0.237 0.000 1.146 25 N CA -0.317 52.837 53.050 0.174 0.000 0.980 25 N CB 0.934 39.471 38.487 0.084 0.000 1.124 25 N HN 0.260 nan 8.380 nan 0.000 0.458 26 Y N -0.791 119.586 120.300 0.129 0.000 2.638 26 Y HA 0.557 5.114 4.550 0.012 0.000 0.335 26 Y C -1.413 174.608 175.900 0.202 0.000 1.155 26 Y CA -1.060 57.129 58.100 0.149 0.000 1.046 26 Y CB 0.743 39.418 38.460 0.358 0.000 1.303 26 Y HN 0.444 nan 8.280 nan 0.000 0.460 27 S N 0.420 116.278 115.700 0.263 0.000 2.588 27 S HA 0.893 5.370 4.470 0.012 0.000 0.275 27 S C -1.848 172.963 174.600 0.351 0.000 1.130 27 S CA -0.818 57.487 58.200 0.176 0.000 0.855 27 S CB 1.795 65.059 63.200 0.107 0.000 1.116 27 S HN 0.999 nan 8.310 nan 0.000 0.472 28 V N 1.549 121.672 119.914 0.349 0.000 2.733 28 V HA 0.584 4.711 4.120 0.012 0.000 0.306 28 V C -1.386 174.944 176.094 0.393 0.000 1.084 28 V CA -0.787 61.745 62.300 0.387 0.000 0.905 28 V CB 2.010 34.108 31.823 0.457 0.000 1.010 28 V HN 0.924 nan 8.190 nan 0.000 0.424 29 N N 3.581 122.435 118.700 0.256 0.000 2.407 29 N HA 0.627 5.374 4.740 0.012 0.000 0.277 29 N C -1.114 174.499 175.510 0.173 0.000 0.995 29 N CA -0.373 52.761 53.050 0.141 0.000 0.903 29 N CB 2.286 40.792 38.487 0.033 0.000 1.218 29 N HN 0.873 nan 8.380 nan 0.000 0.487 30 W N 1.059 122.286 121.300 -0.121 0.000 2.975 30 W HA 0.766 5.432 4.660 0.010 0.000 0.342 30 W C -0.813 175.649 176.519 -0.094 0.000 1.168 30 W CA -1.020 56.208 57.345 -0.195 0.000 1.141 30 W CB 1.155 30.373 29.460 -0.403 0.000 1.445 30 W HN 0.329 nan 8.180 nan 0.000 0.560 31 S N 2.060 117.819 115.700 0.098 0.000 2.562 31 S HA 0.279 4.756 4.470 0.012 0.000 0.274 31 S C -0.501 174.148 174.600 0.080 0.000 1.160 31 S CA -0.336 57.865 58.200 0.002 0.000 0.933 31 S CB 0.685 63.858 63.200 -0.045 0.000 1.100 31 S HN 1.242 nan 8.310 nan 0.000 0.468 32 N N 2.407 121.160 118.700 0.088 0.000 2.727 32 N HA -0.173 4.574 4.740 0.012 0.000 0.249 32 N C -0.072 175.508 175.510 0.116 0.000 1.048 32 N CA 1.551 54.653 53.050 0.086 0.000 0.714 32 N CB -1.518 36.992 38.487 0.038 0.000 0.959 32 N HN 0.950 nan 8.380 nan 0.000 0.544 33 T N -4.319 110.361 114.554 0.209 0.000 2.816 33 T HA 0.682 5.039 4.350 0.012 0.000 0.282 33 T C 1.459 176.246 174.700 0.145 0.000 0.993 33 T CA -0.186 62.029 62.100 0.191 0.000 0.994 33 T CB 1.513 70.591 68.868 0.349 0.000 1.025 33 T HN 0.301 nan 8.240 nan 0.000 0.529 34 G N 0.610 109.466 108.800 0.094 0.000 3.311 34 G HA2 0.296 4.263 3.960 0.012 0.000 0.169 34 G HA3 0.296 4.263 3.960 0.012 0.000 0.169 34 G C -0.088 174.837 174.900 0.041 0.000 1.852 34 G CA -0.434 44.712 45.100 0.076 0.000 1.010 34 G HN 0.892 nan 8.290 nan 0.000 0.530 35 N N -0.780 117.901 118.700 -0.032 0.000 2.361 35 N HA 0.588 5.335 4.740 0.012 0.000 0.302 35 N C -1.100 174.331 175.510 -0.131 0.000 1.074 35 N CA -0.874 52.030 53.050 -0.244 0.000 0.850 35 N CB 1.367 39.738 38.487 -0.193 0.000 1.228 35 N HN 0.381 nan 8.380 nan 0.000 0.491 36 F N 0.248 120.028 119.950 -0.283 0.000 2.654 36 F HA 0.743 5.277 4.527 0.012 0.000 0.308 36 F C -1.871 173.859 175.800 -0.116 0.000 1.108 36 F CA -1.019 56.845 58.000 -0.227 0.000 0.957 36 F CB 0.924 39.696 39.000 -0.381 0.000 1.309 36 F HN 0.095 nan 8.300 nan 0.000 0.446 37 V N 2.944 122.961 119.914 0.172 0.000 2.569 37 V HA 0.690 4.817 4.120 0.012 0.000 0.301 37 V C -1.097 174.967 176.094 -0.050 0.000 1.044 37 V CA -0.682 61.543 62.300 -0.126 0.000 0.874 37 V CB 1.695 33.328 31.823 -0.318 0.000 1.002 37 V HN 0.832 nan 8.190 nan 0.000 0.424 38 V N 3.434 123.291 119.914 -0.095 0.000 2.656 38 V HA 1.039 5.166 4.120 0.012 0.000 0.307 38 V C 0.376 176.199 176.094 -0.451 0.000 1.051 38 V CA 0.092 62.211 62.300 -0.303 0.000 0.893 38 V CB 1.835 33.576 31.823 -0.137 0.000 0.999 38 V HN 1.097 nan 8.190 nan 0.000 0.426 39 G N 3.275 111.608 108.800 -0.778 0.000 2.506 39 G HA2 0.522 4.489 3.960 0.012 0.000 0.292 39 G HA3 0.522 4.489 3.960 0.012 0.000 0.292 39 G C -1.935 172.600 174.900 -0.609 0.000 1.425 39 G CA -0.780 43.770 45.100 -0.916 0.000 0.788 39 G HN 0.484 nan 8.290 nan 0.000 0.490 40 K N -0.487 119.685 120.400 -0.379 0.000 2.203 40 K HA 0.797 5.124 4.320 0.012 0.000 0.251 40 K C 0.177 176.721 176.600 -0.094 0.000 0.944 40 K CA -0.138 56.114 56.287 -0.058 0.000 0.829 40 K CB 2.243 34.809 32.500 0.110 0.000 1.125 40 K HN 1.077 nan 8.250 nan 0.000 0.430 41 G N 1.098 109.775 108.800 -0.205 0.000 2.586 41 G HA2 0.188 4.155 3.960 0.012 0.000 0.105 41 G HA3 0.188 4.155 3.960 0.012 0.000 0.105 41 G C -1.819 172.780 174.900 -0.503 0.000 1.129 41 G CA -0.674 44.130 45.100 -0.494 0.000 1.127 41 G HN 0.479 nan 8.290 nan 0.000 0.532 42 W N 1.410 122.830 121.300 0.200 0.000 2.883 42 W HA 0.407 5.073 4.660 0.011 0.000 0.335 42 W C 1.340 177.896 176.519 0.062 0.000 1.083 42 W CA 0.148 57.587 57.345 0.157 0.000 1.233 42 W CB 1.836 31.356 29.460 0.099 0.000 1.412 42 W HN 0.814 nan 8.180 nan 0.000 0.490 43 T N -1.959 112.744 114.554 0.248 0.000 2.881 43 T HA -0.117 4.240 4.350 0.012 0.000 0.270 43 T C 0.821 175.542 174.700 0.035 0.000 1.068 43 T CA 1.636 63.732 62.100 -0.007 0.000 1.131 43 T CB -0.278 68.673 68.868 0.139 0.000 0.871 43 T HN 0.348 nan 8.240 nan 0.000 0.479 44 T N -0.266 114.380 114.554 0.154 0.000 2.847 44 T HA 0.693 5.050 4.350 0.012 0.000 0.291 44 T C 0.325 175.112 174.700 0.145 0.000 0.998 44 T CA -0.629 61.556 62.100 0.141 0.000 0.967 44 T CB 1.407 70.340 68.868 0.108 0.000 0.954 44 T HN 0.371 nan 8.240 nan 0.000 0.441 45 G N 1.417 110.357 108.800 0.233 0.000 2.594 45 G HA2 0.462 4.429 3.960 0.012 0.000 0.243 45 G HA3 0.462 4.429 3.960 0.012 0.000 0.243 45 G C -0.413 174.309 174.900 -0.296 0.000 1.229 45 G CA -0.562 44.660 45.100 0.203 0.000 0.843 45 G HN 0.986 nan 8.290 nan 0.000 0.578 46 S N 0.656 116.028 115.700 -0.546 0.000 2.536 46 S HA 0.636 5.113 4.470 0.012 0.000 0.287 46 S C -1.780 172.279 174.600 -0.902 0.000 1.101 46 S CA -1.451 56.194 58.200 -0.926 0.000 0.950 46 S CB 2.520 65.440 63.200 -0.468 0.000 1.056 46 S HN 0.330 nan 8.310 nan 0.000 0.481 47 P HA 0.117 nan 4.420 nan 0.000 0.237 47 P C 0.318 177.179 177.300 -0.732 0.000 1.178 47 P CA 0.563 63.147 63.100 -0.860 0.000 0.766 47 P CB -0.154 30.936 31.700 -1.017 0.000 0.876 48 F N -0.680 119.121 119.950 -0.247 0.000 2.678 48 F HA 0.310 4.843 4.527 0.011 0.000 0.305 48 F C 1.488 177.192 175.800 -0.159 0.000 1.090 48 F CA -0.871 57.016 58.000 -0.188 0.000 1.272 48 F CB -0.384 38.500 39.000 -0.194 0.000 1.060 48 F HN -0.242 nan 8.300 nan 0.000 0.576 49 R N 0.870 121.333 120.500 -0.061 0.000 2.543 49 R HA 0.252 4.599 4.340 0.012 0.000 0.277 49 R C -0.576 175.677 176.300 -0.079 0.000 1.074 49 R CA 0.310 56.309 56.100 -0.167 0.000 1.076 49 R CB 0.490 30.547 30.300 -0.404 0.000 0.993 49 R HN -0.052 nan 8.270 nan 0.000 0.459 50 T N 5.933 120.427 114.554 -0.100 0.000 2.770 50 T HA 0.343 4.700 4.350 0.012 0.000 0.297 50 T C -0.293 174.361 174.700 -0.077 0.000 0.997 50 T CA -0.463 61.613 62.100 -0.041 0.000 0.949 50 T CB 0.429 69.290 68.868 -0.012 0.000 0.941 50 T HN 0.371 nan 8.240 nan 0.000 0.457 51 I N 4.300 124.852 120.570 -0.029 0.000 2.396 51 I HA 0.302 4.479 4.170 0.012 0.000 0.292 51 I C 0.498 176.611 176.117 -0.007 0.000 0.999 51 I CA -0.351 60.970 61.300 0.036 0.000 1.310 51 I CB 0.820 38.900 38.000 0.132 0.000 1.404 51 I HN 0.470 nan 8.210 nan 0.000 0.496 52 N N 6.137 124.720 118.700 -0.194 0.000 2.321 52 N HA 0.537 5.284 4.740 0.012 0.000 0.299 52 N C -1.283 173.804 175.510 -0.705 0.000 1.048 52 N CA -0.523 52.137 53.050 -0.651 0.000 0.836 52 N CB 2.438 40.064 38.487 -1.435 0.000 1.269 52 N HN 0.586 nan 8.380 nan 0.000 0.486 53 Y N -0.877 119.036 120.300 -0.646 0.000 2.638 53 Y HA 0.515 5.071 4.550 0.011 0.000 0.335 53 Y C -1.623 174.209 175.900 -0.112 0.000 1.155 53 Y CA -1.223 56.652 58.100 -0.375 0.000 1.046 53 Y CB 1.453 39.870 38.460 -0.070 0.000 1.303 53 Y HN 0.463 nan 8.280 nan 0.000 0.460 54 N N 1.058 119.911 118.700 0.255 0.000 2.533 54 N HA 0.654 5.401 4.740 0.012 0.000 0.289 54 N C -1.752 173.952 175.510 0.323 0.000 1.103 54 N CA -0.506 52.680 53.050 0.226 0.000 0.877 54 N CB 1.645 40.344 38.487 0.353 0.000 1.419 54 N HN 1.043 nan 8.380 nan 0.000 0.517 55 A N 2.628 125.645 122.820 0.330 0.000 2.650 55 A HA 0.417 4.744 4.320 0.012 0.000 0.320 55 A C 1.297 179.020 177.584 0.232 0.000 1.466 55 A CA -0.287 51.932 52.037 0.302 0.000 1.099 55 A CB -0.153 19.057 19.000 0.350 0.000 1.136 55 A HN 0.868 nan 8.150 nan 0.000 0.532 56 G N 1.138 110.047 108.800 0.182 0.000 2.443 56 G HA2 0.190 4.157 3.960 0.012 0.000 0.219 56 G HA3 0.190 4.157 3.960 0.012 0.000 0.219 56 G C 0.402 175.391 174.900 0.148 0.000 1.131 56 G CA 0.992 46.178 45.100 0.143 0.000 0.775 56 G HN 0.639 nan 8.290 nan 0.000 0.547 57 V N 0.143 120.166 119.914 0.180 0.000 2.482 57 V HA 0.412 4.539 4.120 0.012 0.000 0.295 57 V C -1.335 174.967 176.094 0.348 0.000 1.026 57 V CA -0.995 61.421 62.300 0.194 0.000 0.856 57 V CB 1.935 33.833 31.823 0.125 0.000 1.001 57 V HN 0.363 nan 8.190 nan 0.000 0.424 58 W N 6.413 127.780 121.300 0.112 0.000 2.485 58 W HA 0.702 5.368 4.660 0.009 0.000 0.297 58 W C -0.582 176.012 176.519 0.125 0.000 0.999 58 W CA -0.762 56.674 57.345 0.152 0.000 1.512 58 W CB 1.629 31.184 29.460 0.159 0.000 1.322 58 W HN 0.619 nan 8.180 nan 0.000 0.419 59 A N 7.768 130.357 122.820 -0.386 0.000 3.297 59 A HA 0.354 4.681 4.320 0.012 0.000 0.304 59 A C -2.662 174.599 177.584 -0.539 0.000 0.963 59 A CA -1.153 50.646 52.037 -0.396 0.000 0.935 59 A CB 0.214 19.090 19.000 -0.206 0.000 1.093 59 A HN 0.265 nan 8.150 nan 0.000 0.480 60 P HA 0.119 nan 4.420 nan 0.000 0.271 60 P C -0.844 176.299 177.300 -0.262 0.000 1.216 60 P CA -0.017 62.847 63.100 -0.394 0.000 0.776 60 P CB 0.773 32.326 31.700 -0.245 0.000 0.881 61 N N 2.190 120.743 118.700 -0.245 0.000 2.955 61 N HA 0.408 5.155 4.740 0.012 0.000 0.242 61 N C 0.932 176.432 175.510 -0.018 0.000 1.123 61 N CA 0.180 53.142 53.050 -0.146 0.000 0.949 61 N CB 0.709 39.070 38.487 -0.211 0.000 1.214 61 N HN 0.755 nan 8.380 nan 0.000 0.504 62 G N 1.361 110.197 108.800 0.061 0.000 2.358 62 G HA2 -0.209 3.758 3.960 0.012 0.000 0.198 62 G HA3 -0.209 3.758 3.960 0.012 0.000 0.198 62 G C -0.852 174.189 174.900 0.235 0.000 1.220 62 G CA -0.955 44.229 45.100 0.141 0.000 1.187 62 G HN 0.496 nan 8.290 nan 0.000 0.544 63 N N 1.169 120.028 118.700 0.266 0.000 2.415 63 N HA 0.519 5.266 4.740 0.012 0.000 0.246 63 N C 0.169 175.857 175.510 0.296 0.000 1.078 63 N CA 0.381 53.616 53.050 0.307 0.000 0.942 63 N CB 0.273 38.896 38.487 0.226 0.000 1.140 63 N HN 1.058 nan 8.380 nan 0.000 0.501 64 G N 2.179 111.209 108.800 0.382 0.000 2.690 64 G HA2 0.465 4.432 3.960 0.012 0.000 0.293 64 G HA3 0.465 4.432 3.960 0.012 0.000 0.293 64 G C -2.018 173.302 174.900 0.700 0.000 1.399 64 G CA -0.345 44.958 45.100 0.339 0.000 0.890 64 G HN 0.390 nan 8.290 nan 0.000 0.485 65 Y N -0.327 120.361 120.300 0.646 0.000 2.409 65 Y HA 0.600 5.157 4.550 0.012 0.000 0.343 65 Y C -0.279 175.762 175.900 0.235 0.000 0.973 65 Y CA -1.754 56.676 58.100 0.551 0.000 1.064 65 Y CB 2.212 40.928 38.460 0.425 0.000 1.207 65 Y HN 0.430 nan 8.280 nan 0.000 0.452 66 L N 3.133 124.269 121.223 -0.144 0.000 2.264 66 L HA 0.683 5.030 4.340 0.012 0.000 0.287 66 L C -0.286 176.510 176.870 -0.123 0.000 1.039 66 L CA 0.236 54.725 54.840 -0.585 0.000 0.829 66 L CB 0.501 41.712 42.059 -1.414 0.000 1.211 66 L HN 0.730 nan 8.230 nan 0.000 0.427 67 T N 4.564 119.117 114.554 -0.002 0.000 2.982 67 T HA 0.400 4.757 4.350 0.012 0.000 0.321 67 T C -1.128 173.615 174.700 0.072 0.000 1.229 67 T CA -0.586 61.600 62.100 0.145 0.000 1.044 67 T CB 0.887 70.008 68.868 0.421 0.000 1.184 67 T HN 0.522 nan 8.240 nan 0.000 0.477 68 L N 4.859 126.116 121.223 0.056 0.000 2.456 68 L HA 0.611 4.958 4.340 0.012 0.000 0.272 68 L C -1.199 175.677 176.870 0.010 0.000 1.189 68 L CA 0.233 55.080 54.840 0.013 0.000 0.846 68 L CB 0.260 42.298 42.059 -0.035 0.000 1.111 68 L HN 0.745 nan 8.230 nan 0.000 0.475 69 Y N 3.960 124.100 120.300 -0.267 0.000 2.441 69 Y HA 0.703 5.260 4.550 0.011 0.000 0.334 69 Y C -0.326 175.183 175.900 -0.652 0.000 1.061 69 Y CA -0.056 57.708 58.100 -0.561 0.000 1.032 69 Y CB 1.657 39.891 38.460 -0.377 0.000 1.266 69 Y HN 0.782 nan 8.280 nan 0.000 0.441 70 G N 2.464 110.071 108.800 -1.988 0.000 2.548 70 G HA2 0.458 4.425 3.960 0.012 0.000 0.301 70 G HA3 0.458 4.425 3.960 0.012 0.000 0.301 70 G C -2.534 171.222 174.900 -1.907 0.000 1.349 70 G CA -0.867 43.223 45.100 -1.684 0.000 0.792 70 G HN 0.544 nan 8.290 nan 0.000 0.481 71 W N -0.274 120.331 121.300 -1.157 0.000 2.950 71 W HA 0.683 5.351 4.660 0.013 0.000 0.340 71 W C 0.236 176.450 176.519 -0.507 0.000 1.139 71 W CA -0.267 56.583 57.345 -0.825 0.000 1.188 71 W CB 2.472 31.383 29.460 -0.915 0.000 1.426 71 W HN 0.768 nan 8.180 nan 0.000 0.531 72 T N -0.926 113.483 114.554 -0.240 0.000 2.916 72 T HA 0.824 5.181 4.350 0.012 0.000 0.292 72 T C -0.639 173.917 174.700 -0.240 0.000 1.064 72 T CA -1.146 60.726 62.100 -0.380 0.000 1.011 72 T CB 2.115 70.577 68.868 -0.677 0.000 1.152 72 T HN 0.438 nan 8.240 nan 0.000 0.510 73 R N 0.172 120.533 120.500 -0.232 0.000 2.832 73 R HA 0.676 5.023 4.340 0.012 0.000 0.271 73 R C -0.442 175.766 176.300 -0.153 0.000 0.996 73 R CA -0.851 55.149 56.100 -0.166 0.000 0.977 73 R CB 1.768 31.985 30.300 -0.139 0.000 1.168 73 R HN 0.929 nan 8.270 nan 0.000 0.482 74 S N 0.233 115.866 115.700 -0.111 0.000 3.697 74 S HA -0.088 4.389 4.470 0.012 0.000 0.388 74 S C -2.224 172.323 174.600 -0.088 0.000 0.941 74 S CA 0.099 58.251 58.200 -0.081 0.000 1.247 74 S CB -1.580 61.585 63.200 -0.058 0.000 0.904 74 S HN 0.535 nan 8.310 nan 0.000 0.518 75 P HA 0.537 nan 4.420 nan 0.000 0.280 75 P C -0.094 177.120 177.300 -0.144 0.000 1.272 75 P CA -0.981 62.060 63.100 -0.097 0.000 0.819 75 P CB 0.635 32.290 31.700 -0.075 0.000 1.122 76 L N 1.394 122.553 121.223 -0.107 0.000 2.385 76 L HA 0.312 4.659 4.340 0.012 0.000 0.281 76 L C -0.527 176.250 176.870 -0.156 0.000 1.106 76 L CA 0.383 55.165 54.840 -0.097 0.000 0.856 76 L CB -1.214 40.823 42.059 -0.036 0.000 1.186 76 L HN 0.171 nan 8.230 nan 0.000 0.453 77 I N 4.543 124.938 120.570 -0.292 0.000 2.533 77 I HA 0.363 4.540 4.170 0.012 0.000 0.290 77 I C -0.528 175.072 176.117 -0.862 0.000 1.056 77 I CA -0.611 60.353 61.300 -0.561 0.000 1.057 77 I CB 2.120 39.662 38.000 -0.764 0.000 1.240 77 I HN 0.523 nan 8.210 nan 0.000 0.423 78 E N 6.278 125.760 120.200 -1.196 0.000 2.156 78 E HA 0.432 4.789 4.350 0.012 0.000 0.279 78 E C -1.789 174.125 176.600 -1.142 0.000 0.965 78 E CA -0.545 54.726 56.400 -1.882 0.000 0.789 78 E CB 1.272 29.838 29.700 -1.890 0.000 1.098 78 E HN 0.487 nan 8.360 nan 0.000 0.397 79 Y N 2.132 121.727 120.300 -1.174 0.000 2.576 79 Y HA 0.636 5.193 4.550 0.011 0.000 0.346 79 Y C -1.849 173.624 175.900 -0.712 0.000 1.018 79 Y CA -1.214 56.447 58.100 -0.731 0.000 1.050 79 Y CB 1.007 39.290 38.460 -0.295 0.000 1.280 79 Y HN 0.342 nan 8.280 nan 0.000 0.474 80 Y N 0.576 120.835 120.300 -0.068 0.000 2.492 80 Y HA 0.643 5.200 4.550 0.012 0.000 0.346 80 Y C -1.167 174.943 175.900 0.350 0.000 0.997 80 Y CA -1.368 56.739 58.100 0.012 0.000 1.025 80 Y CB 2.698 40.978 38.460 -0.299 0.000 1.263 80 Y HN 0.578 nan 8.280 nan 0.000 0.454 81 V N 4.212 124.359 119.914 0.389 0.000 2.325 81 V HA 0.311 4.438 4.120 0.012 0.000 0.280 81 V C -0.757 175.519 176.094 0.303 0.000 1.016 81 V CA -0.848 61.582 62.300 0.216 0.000 0.818 81 V CB 1.099 32.797 31.823 -0.209 0.000 1.019 81 V HN 0.539 nan 8.190 nan 0.000 0.434 82 V N 4.022 124.206 119.914 0.451 0.000 2.385 82 V HA 0.280 4.407 4.120 0.012 0.000 0.269 82 V C 0.710 177.114 176.094 0.516 0.000 1.043 82 V CA 0.013 62.576 62.300 0.437 0.000 0.906 82 V CB 1.312 33.355 31.823 0.367 0.000 0.995 82 V HN 0.777 nan 8.190 nan 0.000 0.467 83 D N 1.827 122.453 120.400 0.378 0.000 2.277 83 D HA 0.136 4.783 4.640 0.012 0.000 0.209 83 D C 0.925 177.346 176.300 0.202 0.000 0.970 83 D CA 0.862 55.067 54.000 0.343 0.000 0.874 83 D CB 0.862 41.844 40.800 0.304 0.000 0.982 83 D HN 0.559 nan 8.370 nan 0.000 0.504 84 S N -1.741 114.034 115.700 0.124 0.000 2.671 84 S HA 0.671 5.148 4.470 0.012 0.000 0.277 84 S C -1.930 172.910 174.600 0.399 0.000 1.165 84 S CA -0.858 57.313 58.200 -0.047 0.000 0.822 84 S CB 0.799 63.817 63.200 -0.302 0.000 1.150 84 S HN 0.192 nan 8.310 nan 0.000 0.479 85 W N -0.431 121.193 121.300 0.539 0.000 2.803 85 W HA 0.782 5.446 4.660 0.006 0.000 0.424 85 W C 0.075 177.030 176.519 0.727 0.000 1.092 85 W CA -0.354 57.443 57.345 0.754 0.000 1.184 85 W CB -0.075 29.701 29.460 0.528 0.000 1.470 85 W HN 0.820 nan 8.180 nan 0.000 0.598 86 G N -0.076 109.216 108.800 0.821 0.000 3.223 86 G HA2 0.321 4.288 3.960 0.012 0.000 0.198 86 G HA3 0.321 4.288 3.960 0.012 0.000 0.198 86 G C 0.780 175.971 174.900 0.485 0.000 1.980 86 G CA 0.525 45.894 45.100 0.449 0.000 0.828 86 G HN 0.901 nan 8.290 nan 0.000 0.680 87 T N -2.984 111.821 114.554 0.418 0.000 3.100 87 T HA 0.194 4.551 4.350 0.012 0.000 0.253 87 T C 0.029 174.994 174.700 0.442 0.000 1.118 87 T CA 0.458 62.772 62.100 0.357 0.000 1.058 87 T CB -0.144 68.873 68.868 0.248 0.000 0.953 87 T HN 0.256 nan 8.240 nan 0.000 0.515 88 Y N 1.354 121.885 120.300 0.385 0.000 2.354 88 Y HA 0.556 5.115 4.550 0.015 0.000 0.330 88 Y C -0.501 175.396 175.900 -0.005 0.000 1.011 88 Y CA -1.919 56.293 58.100 0.188 0.000 1.099 88 Y CB 1.463 40.002 38.460 0.132 0.000 1.179 88 Y HN -0.046 nan 8.280 nan 0.000 0.442 89 R N 8.177 128.015 120.500 -1.103 0.000 2.202 89 R HA 0.440 4.787 4.340 0.012 0.000 0.334 89 R C -2.715 172.655 176.300 -1.551 0.000 1.036 89 R CA -1.941 53.194 56.100 -1.607 0.000 0.878 89 R CB 0.798 30.248 30.300 -1.417 0.000 1.067 89 R HN 0.450 nan 8.270 nan 0.000 0.457 90 P HA 0.125 nan 4.420 nan 0.000 0.275 90 P C -1.016 175.589 177.300 -1.159 0.000 1.227 90 P CA -0.094 62.379 63.100 -1.045 0.000 0.781 90 P CB 1.656 32.635 31.700 -1.201 0.000 0.906 91 T N -0.876 112.976 114.554 -1.170 0.000 2.787 91 T HA 0.820 5.177 4.350 0.012 0.000 0.297 91 T C -0.139 173.792 174.700 -1.281 0.000 1.221 91 T CA -0.470 60.690 62.100 -1.566 0.000 1.006 91 T CB 1.714 69.832 68.868 -1.250 0.000 1.328 91 T HN 0.557 nan 8.240 nan 0.000 0.509 92 G N -0.142 107.889 108.800 -1.281 0.000 2.827 92 G HA2 0.531 4.498 3.960 0.012 0.000 0.202 92 G HA3 0.531 4.498 3.960 0.012 0.000 0.202 92 G C -0.990 173.818 174.900 -0.153 0.000 1.185 92 G CA -0.511 44.292 45.100 -0.494 0.000 0.920 92 G HN 0.881 nan 8.290 nan 0.000 0.550 93 T N 1.347 115.932 114.554 0.052 0.000 2.752 93 T HA 0.306 4.663 4.350 0.012 0.000 0.295 93 T C -0.521 174.339 174.700 0.268 0.000 0.923 93 T CA 0.180 62.359 62.100 0.132 0.000 1.112 93 T CB 0.281 69.195 68.868 0.076 0.000 0.884 93 T HN 0.377 nan 8.240 nan 0.000 0.525 94 Y N 4.013 124.420 120.300 0.178 0.000 2.442 94 Y HA 0.167 4.725 4.550 0.012 0.000 0.330 94 Y C 1.094 176.941 175.900 -0.089 0.000 1.129 94 Y CA 0.024 58.179 58.100 0.092 0.000 1.365 94 Y CB 0.634 39.143 38.460 0.083 0.000 1.233 94 Y HN 0.415 nan 8.280 nan 0.000 0.529 95 K N 4.089 123.951 120.400 -0.897 0.000 2.387 95 K HA 0.441 4.768 4.320 0.012 0.000 0.197 95 K C 0.530 176.341 176.600 -1.315 0.000 1.127 95 K CA 0.738 56.481 56.287 -0.906 0.000 0.950 95 K CB 0.744 32.784 32.500 -0.768 0.000 1.017 95 K HN 0.937 nan 8.250 nan 0.000 0.519 96 G N 0.495 108.318 108.800 -1.630 0.000 2.351 96 G HA2 0.118 4.085 3.960 0.012 0.000 0.279 96 G HA3 0.118 4.085 3.960 0.012 0.000 0.279 96 G C -1.313 173.277 174.900 -0.517 0.000 1.297 96 G CA -0.244 44.309 45.100 -0.911 0.000 0.886 96 G HN 0.060 nan 8.290 nan 0.000 0.493 97 T N -2.859 111.635 114.554 -0.099 0.000 2.930 97 T HA 0.812 5.169 4.350 0.012 0.000 0.290 97 T C -1.073 173.665 174.700 0.065 0.000 1.052 97 T CA -0.448 61.667 62.100 0.025 0.000 1.017 97 T CB 1.928 70.858 68.868 0.104 0.000 1.137 97 T HN 1.937 nan 8.240 nan 0.000 0.511 98 V N 0.792 120.767 119.914 0.102 0.000 2.686 98 V HA 0.647 4.774 4.120 0.012 0.000 0.306 98 V C -1.279 174.876 176.094 0.102 0.000 1.065 98 V CA -0.905 61.413 62.300 0.030 0.000 0.894 98 V CB 1.921 33.670 31.823 -0.123 0.000 1.004 98 V HN 0.990 nan 8.190 nan 0.000 0.424 99 K N 3.491 123.918 120.400 0.044 0.000 2.201 99 K HA 0.737 5.064 4.320 0.012 0.000 0.278 99 K C -0.689 175.932 176.600 0.035 0.000 1.027 99 K CA 0.045 56.386 56.287 0.091 0.000 0.909 99 K CB 1.627 34.159 32.500 0.054 0.000 1.062 99 K HN 0.687 nan 8.250 nan 0.000 0.465 100 S N 2.493 118.287 115.700 0.157 0.000 2.543 100 S HA 0.142 4.619 4.470 0.012 0.000 0.273 100 S C -1.512 173.244 174.600 0.260 0.000 1.152 100 S CA -0.732 57.524 58.200 0.092 0.000 0.910 100 S CB 0.639 63.745 63.200 -0.156 0.000 1.105 100 S HN 0.819 nan 8.310 nan 0.000 0.465 101 D N 2.913 123.406 120.400 0.154 0.000 2.689 101 D HA -0.175 4.473 4.640 0.012 0.000 0.237 101 D C 0.909 177.300 176.300 0.151 0.000 1.148 101 D CA 1.524 55.618 54.000 0.156 0.000 0.656 101 D CB -1.530 39.390 40.800 0.200 0.000 1.050 101 D HN 1.531 nan 8.370 nan 0.000 0.426 102 G N -1.022 107.845 108.800 0.112 0.000 2.166 102 G HA2 -0.168 3.799 3.960 0.012 0.000 0.260 102 G HA3 -0.168 3.799 3.960 0.012 0.000 0.260 102 G C 0.557 175.500 174.900 0.072 0.000 0.986 102 G CA 0.687 45.834 45.100 0.079 0.000 0.683 102 G HN 0.956 nan 8.290 nan 0.000 0.527 103 G N -1.496 107.373 108.800 0.114 0.000 2.481 103 G HA2 0.688 4.655 3.960 0.012 0.000 0.315 103 G HA3 0.688 4.655 3.960 0.012 0.000 0.315 103 G C -0.548 174.358 174.900 0.010 0.000 1.231 103 G CA 0.198 45.288 45.100 -0.017 0.000 0.968 103 G HN 0.506 nan 8.290 nan 0.000 0.482 104 T N 1.001 115.503 114.554 -0.087 0.000 2.794 104 T HA 0.491 4.848 4.350 0.012 0.000 0.280 104 T C -1.269 173.374 174.700 -0.096 0.000 0.987 104 T CA 0.101 62.210 62.100 0.015 0.000 0.993 104 T CB 0.670 69.560 68.868 0.037 0.000 0.939 104 T HN 0.317 nan 8.240 nan 0.000 0.449 105 Y N 1.357 121.743 120.300 0.143 0.000 2.364 105 Y HA 0.342 4.903 4.550 0.018 0.000 0.340 105 Y C 0.510 176.464 175.900 0.090 0.000 0.975 105 Y CA -1.330 56.878 58.100 0.179 0.000 1.089 105 Y CB 1.033 39.673 38.460 0.301 0.000 1.192 105 Y HN 0.535 nan 8.280 nan 0.000 0.454 106 D N 3.330 123.826 120.400 0.160 0.000 2.372 106 D HA 0.267 4.914 4.640 0.012 0.000 0.243 106 D C -0.252 175.871 176.300 -0.296 0.000 1.121 106 D CA 0.278 54.212 54.000 -0.109 0.000 0.898 106 D CB 1.477 42.144 40.800 -0.221 0.000 1.202 106 D HN 0.418 nan 8.370 nan 0.000 0.428 107 I N 2.134 122.397 120.570 -0.511 0.000 2.354 107 I HA 0.233 4.410 4.170 0.012 0.000 0.292 107 I C -0.757 174.993 176.117 -0.610 0.000 0.989 107 I CA -0.638 60.460 61.300 -0.336 0.000 1.188 107 I CB 0.637 38.524 38.000 -0.189 0.000 1.342 107 I HN 0.178 nan 8.210 nan 0.000 0.457 108 Y N 2.729 123.031 120.300 0.003 0.000 2.576 108 Y HA 0.572 5.127 4.550 0.010 0.000 0.346 108 Y C 0.334 176.275 175.900 0.068 0.000 1.018 108 Y CA -1.100 56.981 58.100 -0.032 0.000 1.050 108 Y CB 2.181 40.559 38.460 -0.137 0.000 1.280 108 Y HN 0.494 nan 8.280 nan 0.000 0.474 109 T N -1.580 113.111 114.554 0.229 0.000 2.885 109 T HA 0.829 5.186 4.350 0.012 0.000 0.285 109 T C -0.349 174.488 174.700 0.229 0.000 1.019 109 T CA -0.688 61.564 62.100 0.254 0.000 1.010 109 T CB 1.735 70.684 68.868 0.135 0.000 1.022 109 T HN 0.749 nan 8.240 nan 0.000 0.466 110 T N -0.957 113.769 114.554 0.288 0.000 2.864 110 T HA 0.780 5.137 4.350 0.012 0.000 0.289 110 T C -0.675 174.075 174.700 0.083 0.000 1.082 110 T CA -0.843 61.362 62.100 0.174 0.000 1.009 110 T CB 1.702 70.708 68.868 0.230 0.000 1.234 110 T HN 0.706 nan 8.240 nan 0.000 0.526 111 T N 1.354 115.910 114.554 0.003 0.000 2.876 111 T HA 0.645 5.002 4.350 0.012 0.000 0.289 111 T C -0.678 173.840 174.700 -0.303 0.000 1.014 111 T CA -0.984 60.987 62.100 -0.214 0.000 0.986 111 T CB 1.395 70.100 68.868 -0.272 0.000 1.021 111 T HN 0.511 nan 8.240 nan 0.000 0.458 112 R N 1.563 121.679 120.500 -0.641 0.000 2.532 112 R HA 0.564 4.911 4.340 0.012 0.000 0.295 112 R C -1.358 174.475 176.300 -0.779 0.000 0.968 112 R CA -0.642 55.094 56.100 -0.606 0.000 0.916 112 R CB 1.538 31.300 30.300 -0.895 0.000 1.124 112 R HN 0.626 nan 8.270 nan 0.000 0.463 113 Y N -0.010 120.159 120.300 -0.218 0.000 2.536 113 Y HA 0.181 4.737 4.550 0.011 0.000 0.347 113 Y C 0.507 176.368 175.900 -0.065 0.000 1.000 113 Y CA -0.984 57.041 58.100 -0.126 0.000 1.051 113 Y CB 1.533 39.948 38.460 -0.075 0.000 1.259 113 Y HN 0.693 nan 8.280 nan 0.000 0.468 114 N N 0.013 118.794 118.700 0.135 0.000 2.716 114 N HA -0.150 4.597 4.740 0.012 0.000 0.250 114 N C -1.156 174.417 175.510 0.104 0.000 1.033 114 N CA 0.619 53.733 53.050 0.107 0.000 0.727 114 N CB -0.589 37.958 38.487 0.101 0.000 0.950 114 N HN 0.640 nan 8.380 nan 0.000 0.541 115 A N -0.208 122.674 122.820 0.103 0.000 2.371 115 A HA 0.700 5.027 4.320 0.012 0.000 0.311 115 A C -2.625 175.133 177.584 0.291 0.000 1.068 115 A CA -1.637 50.497 52.037 0.161 0.000 0.744 115 A CB 1.488 20.508 19.000 0.033 0.000 1.239 115 A HN -0.071 nan 8.150 nan 0.000 0.435 116 P HA 0.183 nan 4.420 nan 0.000 0.271 116 P C 0.239 177.624 177.300 0.142 0.000 1.220 116 P CA 0.206 63.394 63.100 0.146 0.000 0.768 116 P CB 1.088 32.840 31.700 0.085 0.000 0.848 117 S N 2.934 118.586 115.700 -0.080 0.000 2.719 117 S HA 0.322 4.799 4.470 0.012 0.000 0.285 117 S C 1.558 175.609 174.600 -0.916 0.000 1.137 117 S CA -0.683 57.167 58.200 -0.584 0.000 1.012 117 S CB 0.033 62.897 63.200 -0.561 0.000 1.134 117 S HN 0.362 nan 8.310 nan 0.000 0.544 118 I N -0.402 119.118 120.570 -1.750 0.000 2.248 118 I HA -0.163 4.014 4.170 0.012 0.000 0.248 118 I C 1.026 176.721 176.117 -0.704 0.000 1.107 118 I CA 1.563 62.028 61.300 -1.392 0.000 1.373 118 I CB -0.721 36.406 38.000 -1.456 0.000 1.055 118 I HN 0.480 nan 8.210 nan 0.000 0.418 119 D N 0.539 120.589 120.400 -0.584 0.000 2.328 119 D HA 0.152 4.799 4.640 0.012 0.000 0.221 119 D C 1.781 177.949 176.300 -0.220 0.000 1.072 119 D CA 0.982 54.782 54.000 -0.335 0.000 0.850 119 D CB 0.789 41.420 40.800 -0.282 0.000 0.922 119 D HN 0.582 nan 8.370 nan 0.000 0.516 120 G N 0.952 109.614 108.800 -0.230 0.000 2.268 120 G HA2 -0.236 3.731 3.960 0.012 0.000 0.240 120 G HA3 -0.236 3.731 3.960 0.012 0.000 0.240 120 G C 0.043 174.903 174.900 -0.067 0.000 1.010 120 G CA -0.167 44.862 45.100 -0.118 0.000 0.618 120 G HN 0.285 nan 8.290 nan 0.000 0.516 121 D N 1.581 121.935 120.400 -0.077 0.000 2.425 121 D HA 0.257 4.904 4.640 0.012 0.000 0.247 121 D C 0.796 177.112 176.300 0.027 0.000 1.147 121 D CA 0.167 54.154 54.000 -0.022 0.000 0.879 121 D CB 0.522 41.305 40.800 -0.028 0.000 1.179 121 D HN 0.381 nan 8.370 nan 0.000 0.456 122 R N 1.568 122.100 120.500 0.053 0.000 2.248 122 R HA 0.295 4.642 4.340 0.012 0.000 0.328 122 R C 0.488 176.847 176.300 0.098 0.000 1.067 122 R CA 0.015 56.170 56.100 0.092 0.000 0.924 122 R CB 1.016 31.365 30.300 0.082 0.000 1.013 122 R HN 0.406 nan 8.270 nan 0.000 0.454 123 T N 0.539 115.179 114.554 0.143 0.000 2.630 123 T HA 0.321 4.678 4.350 0.012 0.000 0.300 123 T C -1.005 173.750 174.700 0.091 0.000 1.261 123 T CA -0.379 61.797 62.100 0.127 0.000 1.060 123 T CB 1.773 70.719 68.868 0.131 0.000 1.670 123 T HN 0.415 nan 8.240 nan 0.000 0.473 124 T N 1.980 116.562 114.554 0.046 0.000 2.856 124 T HA 0.798 5.155 4.350 0.012 0.000 0.283 124 T C -1.287 173.382 174.700 -0.051 0.000 1.008 124 T CA -0.378 61.608 62.100 -0.190 0.000 0.997 124 T CB 0.494 69.229 68.868 -0.221 0.000 0.992 124 T HN 0.558 nan 8.240 nan 0.000 0.454 125 F N -1.428 118.394 119.950 -0.212 0.000 2.741 125 F HA 0.682 5.216 4.527 0.011 0.000 0.311 125 F C -0.603 175.057 175.800 -0.232 0.000 1.149 125 F CA -1.233 56.661 58.000 -0.176 0.000 0.930 125 F CB 0.603 39.559 39.000 -0.074 0.000 1.312 125 F HN 0.332 nan 8.300 nan 0.000 0.450 126 T N 1.311 115.847 114.554 -0.030 0.000 2.909 126 T HA 0.476 4.833 4.350 0.012 0.000 0.286 126 T C -0.774 173.815 174.700 -0.185 0.000 1.002 126 T CA -0.618 61.402 62.100 -0.133 0.000 1.074 126 T CB 1.337 70.130 68.868 -0.124 0.000 0.984 126 T HN 0.592 nan 8.240 nan 0.000 0.495 127 Q N 1.113 120.839 119.800 -0.122 0.000 2.309 127 Q HA 0.463 4.810 4.340 0.012 0.000 0.264 127 Q C -1.390 174.546 176.000 -0.107 0.000 1.008 127 Q CA -0.927 54.742 55.803 -0.222 0.000 0.853 127 Q CB 1.617 30.322 28.738 -0.055 0.000 1.314 127 Q HN 0.532 nan 8.270 nan 0.000 0.448 128 Y N 0.587 120.606 120.300 -0.468 0.000 2.360 128 Y HA 0.442 4.999 4.550 0.012 0.000 0.337 128 Y C -0.905 174.599 175.900 -0.661 0.000 1.039 128 Y CA -1.661 56.035 58.100 -0.672 0.000 1.109 128 Y CB 0.951 38.682 38.460 -1.214 0.000 1.201 128 Y HN 0.557 nan 8.280 nan 0.000 0.458 129 W N 0.587 121.761 121.300 -0.210 0.000 2.839 129 W HA 0.650 5.318 4.660 0.012 0.000 0.334 129 W C -0.657 176.029 176.519 0.279 0.000 1.064 129 W CA -0.644 56.777 57.345 0.126 0.000 1.236 129 W CB 1.917 31.482 29.460 0.175 0.000 1.405 129 W HN 0.220 nan 8.180 nan 0.000 0.478 130 S N 1.848 118.046 115.700 0.829 0.000 2.437 130 S HA 0.694 5.171 4.470 0.012 0.000 0.305 130 S C -0.827 174.162 174.600 0.648 0.000 1.109 130 S CA -0.700 57.913 58.200 0.688 0.000 1.099 130 S CB 1.125 64.679 63.200 0.590 0.000 1.004 130 S HN 0.218 nan 8.310 nan 0.000 0.475 131 V N 4.072 124.334 119.914 0.579 0.000 2.444 131 V HA 0.426 4.553 4.120 0.012 0.000 0.294 131 V C 0.376 176.730 176.094 0.433 0.000 1.022 131 V CA -0.936 61.648 62.300 0.474 0.000 0.850 131 V CB 1.479 33.438 31.823 0.226 0.000 0.992 131 V HN 0.781 nan 8.190 nan 0.000 0.426 132 R N 2.431 123.180 120.500 0.415 0.000 2.640 132 R HA 0.070 4.417 4.340 0.012 0.000 0.270 132 R C 1.247 177.666 176.300 0.199 0.000 1.024 132 R CA 0.292 56.362 56.100 -0.050 0.000 1.085 132 R CB 0.534 30.772 30.300 -0.104 0.000 0.963 132 R HN 0.755 nan 8.270 nan 0.000 0.426 133 Q N 0.590 120.436 119.800 0.077 0.000 2.172 133 Q HA -0.057 4.290 4.340 0.012 0.000 0.200 133 Q C 0.248 176.409 176.000 0.269 0.000 0.964 133 Q CA 1.294 57.186 55.803 0.149 0.000 0.855 133 Q CB 0.262 29.047 28.738 0.080 0.000 0.918 133 Q HN 0.674 nan 8.270 nan 0.000 0.444 134 S N -0.565 115.268 115.700 0.222 0.000 2.634 134 S HA 0.456 4.933 4.470 0.012 0.000 0.296 134 S C -0.904 173.710 174.600 0.024 0.000 1.104 134 S CA -1.147 57.169 58.200 0.194 0.000 0.920 134 S CB 1.969 65.215 63.200 0.076 0.000 1.111 134 S HN -0.053 nan 8.310 nan 0.000 0.493 135 K N 0.981 121.221 120.400 -0.267 0.000 2.412 135 K HA 0.169 4.496 4.320 0.012 0.000 0.281 135 K C 0.258 176.762 176.600 -0.160 0.000 1.027 135 K CA -0.196 55.815 56.287 -0.460 0.000 0.989 135 K CB 0.486 32.639 32.500 -0.579 0.000 0.935 135 K HN 0.480 nan 8.250 nan 0.000 0.475 136 R N 3.763 124.214 120.500 -0.082 0.000 2.537 136 R HA 0.051 4.398 4.340 0.012 0.000 0.280 136 R C -2.180 174.122 176.300 0.004 0.000 1.058 136 R CA -1.247 54.851 56.100 -0.003 0.000 1.057 136 R CB 0.240 30.587 30.300 0.078 0.000 0.973 136 R HN 0.317 nan 8.270 nan 0.000 0.438 137 P HA -0.031 nan 4.420 nan 0.000 0.266 137 P C -0.935 176.399 177.300 0.058 0.000 1.193 137 P CA 0.262 63.383 63.100 0.035 0.000 0.770 137 P CB 0.794 32.510 31.700 0.028 0.000 0.836 138 T N -1.637 112.973 114.554 0.094 0.000 2.924 138 T HA 0.635 4.992 4.350 0.012 0.000 0.291 138 T C 0.742 175.511 174.700 0.115 0.000 1.045 138 T CA -0.086 62.091 62.100 0.127 0.000 1.015 138 T CB 1.810 70.809 68.868 0.218 0.000 1.103 138 T HN 0.679 nan 8.240 nan 0.000 0.496 139 G N 0.544 109.414 108.800 0.116 0.000 2.201 139 G HA2 -0.106 3.861 3.960 0.012 0.000 0.212 139 G HA3 -0.106 3.861 3.960 0.012 0.000 0.212 139 G C 0.107 175.054 174.900 0.078 0.000 0.994 139 G CA 0.079 45.242 45.100 0.104 0.000 0.644 139 G HN 1.042 nan 8.290 nan 0.000 0.508 140 S N 0.154 115.884 115.700 0.050 0.000 2.677 140 S HA 0.664 5.141 4.470 0.012 0.000 0.304 140 S C -0.166 174.437 174.600 0.004 0.000 1.108 140 S CA -0.782 57.442 58.200 0.041 0.000 0.944 140 S CB 1.196 64.413 63.200 0.029 0.000 1.127 140 S HN 0.333 nan 8.310 nan 0.000 0.511 141 N N 1.705 120.434 118.700 0.048 0.000 2.458 141 N HA 0.431 5.178 4.740 0.012 0.000 0.258 141 N C -0.522 174.900 175.510 -0.147 0.000 1.219 141 N CA 0.202 53.264 53.050 0.021 0.000 0.902 141 N CB 0.373 38.972 38.487 0.188 0.000 1.076 141 N HN 0.715 nan 8.380 nan 0.000 0.455 142 A N 0.919 123.500 122.820 -0.399 0.000 2.414 142 A HA 0.621 4.949 4.320 0.012 0.000 0.306 142 A C -0.233 177.126 177.584 -0.374 0.000 1.054 142 A CA -0.708 51.068 52.037 -0.434 0.000 0.724 142 A CB 1.558 20.123 19.000 -0.725 0.000 1.267 142 A HN 0.468 nan 8.150 nan 0.000 0.418 143 T N 1.644 116.121 114.554 -0.128 0.000 2.855 143 T HA 0.647 5.004 4.350 0.012 0.000 0.281 143 T C -0.796 173.966 174.700 0.104 0.000 1.007 143 T CA -0.355 61.729 62.100 -0.027 0.000 1.009 143 T CB 0.097 68.963 68.868 -0.003 0.000 0.983 143 T HN 0.428 nan 8.240 nan 0.000 0.455 144 I N 4.551 125.210 120.570 0.149 0.000 2.359 144 I HA 0.225 4.402 4.170 0.012 0.000 0.284 144 I C 0.392 176.596 176.117 0.145 0.000 1.018 144 I CA -0.650 60.760 61.300 0.183 0.000 1.173 144 I CB 1.710 39.818 38.000 0.181 0.000 1.326 144 I HN 0.593 nan 8.210 nan 0.000 0.462 145 T N 6.762 121.400 114.554 0.141 0.000 3.455 145 T HA 0.032 4.389 4.350 0.012 0.000 0.286 145 T C 1.012 175.794 174.700 0.136 0.000 1.157 145 T CA -0.176 61.979 62.100 0.092 0.000 1.090 145 T CB -0.344 68.543 68.868 0.031 0.000 1.112 145 T HN 0.403 nan 8.240 nan 0.000 0.779 146 F N 3.271 123.198 119.950 -0.039 0.000 2.154 146 F HA -0.201 4.332 4.527 0.011 0.000 0.301 146 F C 2.482 178.170 175.800 -0.187 0.000 1.087 146 F CA 1.637 59.578 58.000 -0.098 0.000 1.274 146 F CB -0.622 38.289 39.000 -0.147 0.000 1.009 146 F HN 0.544 nan 8.300 nan 0.000 0.485 147 S N -0.358 115.199 115.700 -0.238 0.000 2.402 147 S HA -0.299 4.179 4.470 0.012 0.000 0.233 147 S C 1.801 176.162 174.600 -0.399 0.000 1.030 147 S CA 1.699 59.691 58.200 -0.346 0.000 1.003 147 S CB -1.330 61.802 63.200 -0.115 0.000 0.813 147 S HN 0.657 nan 8.310 nan 0.000 0.477 148 N N 0.840 119.332 118.700 -0.346 0.000 2.120 148 N HA -0.103 4.644 4.740 0.012 0.000 0.188 148 N C 1.874 176.992 175.510 -0.653 0.000 1.024 148 N CA 1.396 54.189 53.050 -0.429 0.000 0.852 148 N CB -0.251 37.989 38.487 -0.413 0.000 1.003 148 N HN 0.518 nan 8.380 nan 0.000 0.424 149 H N 0.173 118.826 119.070 -0.696 0.000 2.357 149 H HA -0.015 4.547 4.556 0.011 0.000 0.301 149 H C 2.310 176.729 175.328 -1.515 0.000 1.082 149 H CA 0.949 56.307 56.048 -1.149 0.000 1.342 149 H CB -0.295 28.738 29.762 -1.214 0.000 1.389 149 H HN 0.058 nan 8.280 nan 0.000 0.511 150 V N 2.097 121.261 119.914 -1.250 0.000 2.287 150 V HA -0.267 3.860 4.120 0.012 0.000 0.248 150 V C 2.140 177.950 176.094 -0.473 0.000 1.053 150 V CA 1.844 63.611 62.300 -0.889 0.000 1.027 150 V CB -0.382 30.940 31.823 -0.835 0.000 0.646 150 V HN 0.440 nan 8.190 nan 0.000 0.447 151 N N 0.422 118.867 118.700 -0.425 0.000 2.142 151 N HA -0.091 4.656 4.740 0.012 0.000 0.186 151 N C 1.886 177.261 175.510 -0.225 0.000 1.023 151 N CA 1.682 54.574 53.050 -0.264 0.000 0.852 151 N CB -0.580 37.772 38.487 -0.225 0.000 0.998 151 N HN 0.491 nan 8.380 nan 0.000 0.424 152 A N 0.758 123.414 122.820 -0.273 0.000 1.877 152 A HA -0.122 4.205 4.320 0.012 0.000 0.216 152 A C 1.902 179.520 177.584 0.056 0.000 1.186 152 A CA 1.062 53.015 52.037 -0.139 0.000 0.620 152 A CB -0.892 18.029 19.000 -0.130 0.000 0.822 152 A HN 0.300 nan 8.150 nan 0.000 0.443 153 W N 0.259 121.468 121.300 -0.152 0.000 2.335 153 W HA -0.128 4.538 4.660 0.010 0.000 0.311 153 W C 2.276 178.654 176.519 -0.235 0.000 1.213 153 W CA 1.143 58.365 57.345 -0.205 0.000 1.274 153 W CB -1.090 28.193 29.460 -0.296 0.000 1.148 153 W HN 0.427 nan 8.180 nan 0.000 0.498 154 K N 0.867 121.279 120.400 0.021 0.000 2.059 154 K HA -0.257 4.070 4.320 0.012 0.000 0.212 154 K C 2.279 178.814 176.600 -0.107 0.000 1.050 154 K CA 2.595 58.849 56.287 -0.055 0.000 0.927 154 K CB -0.494 31.962 32.500 -0.073 0.000 0.714 154 K HN 0.089 nan 8.250 nan 0.000 0.447 155 S N -0.262 115.330 115.700 -0.181 0.000 2.442 155 S HA -0.155 4.322 4.470 0.012 0.000 0.236 155 S C 1.077 175.405 174.600 -0.453 0.000 1.007 155 S CA 0.885 58.892 58.200 -0.321 0.000 0.965 155 S CB -0.321 62.630 63.200 -0.415 0.000 0.773 155 S HN 0.397 nan 8.310 nan 0.000 0.504 156 H N 0.478 119.502 119.070 -0.077 0.000 2.469 156 H HA 0.384 4.947 4.556 0.011 0.000 0.286 156 H C 1.592 176.847 175.328 -0.122 0.000 1.106 156 H CA 0.059 56.046 56.048 -0.101 0.000 1.055 156 H CB 0.011 29.696 29.762 -0.127 0.000 1.618 156 H HN 0.565 nan 8.280 nan 0.000 0.559 157 G N 1.503 110.276 108.800 -0.045 0.000 2.155 157 G HA2 -0.321 3.646 3.960 0.012 0.000 0.257 157 G HA3 -0.321 3.646 3.960 0.012 0.000 0.257 157 G C 0.360 175.199 174.900 -0.102 0.000 0.983 157 G CA 0.182 45.252 45.100 -0.050 0.000 0.676 157 G HN 0.333 nan 8.290 nan 0.000 0.528 158 M N 1.340 120.801 119.600 -0.232 0.000 2.589 158 M HA 0.303 4.790 4.480 0.012 0.000 0.340 158 M C -0.052 176.067 176.300 -0.301 0.000 1.308 158 M CA -0.206 54.703 55.300 -0.652 0.000 1.332 158 M CB 0.263 32.074 32.600 -1.314 0.000 1.219 158 M HN 0.242 nan 8.290 nan 0.000 0.467 159 N N 2.248 120.971 118.700 0.038 0.000 2.438 159 N HA 0.529 5.276 4.740 0.012 0.000 0.282 159 N C -0.927 174.724 175.510 0.236 0.000 1.037 159 N CA -0.527 52.592 53.050 0.115 0.000 0.942 159 N CB 1.417 39.939 38.487 0.058 0.000 1.136 159 N HN 0.459 nan 8.380 nan 0.000 0.481 160 L N 0.874 122.186 121.223 0.147 0.000 2.439 160 L HA 0.409 4.756 4.340 0.012 0.000 0.261 160 L C 1.474 178.240 176.870 -0.173 0.000 1.153 160 L CA -0.617 54.189 54.840 -0.057 0.000 0.808 160 L CB 0.476 42.398 42.059 -0.229 0.000 1.126 160 L HN 0.576 nan 8.230 nan 0.000 0.460 161 G N -0.345 108.249 108.800 -0.343 0.000 2.636 161 G HA2 0.178 4.145 3.960 0.012 0.000 0.246 161 G HA3 0.178 4.145 3.960 0.012 0.000 0.246 161 G C 0.813 175.541 174.900 -0.285 0.000 1.216 161 G CA 0.095 45.023 45.100 -0.286 0.000 0.854 161 G HN 0.772 nan 8.290 nan 0.000 0.572 162 S N -0.995 114.640 115.700 -0.108 0.000 2.528 162 S HA -0.018 4.459 4.470 0.012 0.000 0.219 162 S C 0.780 175.432 174.600 0.085 0.000 0.985 162 S CA 0.220 58.444 58.200 0.040 0.000 0.914 162 S CB -0.135 63.092 63.200 0.045 0.000 0.776 162 S HN 0.671 nan 8.310 nan 0.000 0.526 163 N N 0.094 118.761 118.700 -0.056 0.000 2.511 163 N HA 0.325 5.072 4.740 0.012 0.000 0.249 163 N C -1.673 173.789 175.510 -0.080 0.000 0.971 163 N CA -0.778 52.274 53.050 0.004 0.000 0.938 163 N CB 0.600 39.066 38.487 -0.034 0.000 1.131 163 N HN 0.251 nan 8.380 nan 0.000 0.505 164 W N 3.834 125.115 121.300 -0.031 0.000 2.335 164 W HA 0.527 5.194 4.660 0.011 0.000 0.306 164 W C 0.581 177.061 176.519 -0.065 0.000 1.216 164 W CA -0.364 56.963 57.345 -0.030 0.000 1.237 164 W CB 0.893 30.344 29.460 -0.015 0.000 1.243 164 W HN 0.512 nan 8.180 nan 0.000 0.493 165 A N 4.049 126.874 122.820 0.008 0.000 2.710 165 A HA 0.558 4.885 4.320 0.012 0.000 0.253 165 A C -0.613 176.908 177.584 -0.105 0.000 1.658 165 A CA -0.388 51.573 52.037 -0.127 0.000 0.851 165 A CB -0.472 18.314 19.000 -0.355 0.000 1.658 165 A HN 0.606 nan 8.150 nan 0.000 0.585 166 Y N -1.468 118.715 120.300 -0.195 0.000 2.296 166 Y HA 0.516 5.073 4.550 0.011 0.000 0.343 166 Y C 0.117 175.962 175.900 -0.093 0.000 1.292 166 Y CA -0.347 57.574 58.100 -0.298 0.000 1.490 166 Y CB 0.340 38.281 38.460 -0.865 0.000 1.359 166 Y HN 0.663 nan 8.280 nan 0.000 0.599 167 Q N 2.121 122.105 119.800 0.306 0.000 2.309 167 Q HA 0.602 4.949 4.340 0.012 0.000 0.254 167 Q C -2.139 174.087 176.000 0.377 0.000 0.938 167 Q CA -0.781 55.173 55.803 0.251 0.000 0.789 167 Q CB 1.845 30.734 28.738 0.252 0.000 1.313 167 Q HN 0.924 nan 8.270 nan 0.000 0.438 168 V N 0.860 120.938 119.914 0.273 0.000 2.962 168 V HA 0.712 4.839 4.120 0.012 0.000 0.313 168 V C -0.793 175.393 176.094 0.154 0.000 1.099 168 V CA -1.199 61.238 62.300 0.228 0.000 0.971 168 V CB 1.991 33.912 31.823 0.163 0.000 1.028 168 V HN 0.887 nan 8.190 nan 0.000 0.430 169 M N 3.746 123.421 119.600 0.124 0.000 2.094 169 M HA 0.795 5.282 4.480 0.012 0.000 0.348 169 M C -0.107 176.254 176.300 0.101 0.000 1.267 169 M CA -0.043 55.294 55.300 0.061 0.000 1.125 169 M CB -0.098 32.511 32.600 0.015 0.000 1.527 169 M HN 1.245 nan 8.290 nan 0.000 0.447 170 A N 3.299 126.159 122.820 0.067 0.000 2.354 170 A HA 0.858 5.185 4.320 0.012 0.000 0.321 170 A C -0.554 177.115 177.584 0.142 0.000 1.125 170 A CA -0.682 51.395 52.037 0.067 0.000 0.799 170 A CB 1.049 20.023 19.000 -0.042 0.000 1.293 170 A HN 0.662 nan 8.150 nan 0.000 0.452 171 T N 1.572 116.254 114.554 0.213 0.000 2.758 171 T HA 0.479 4.836 4.350 0.012 0.000 0.285 171 T C -0.384 174.265 174.700 -0.084 0.000 0.981 171 T CA -0.129 62.117 62.100 0.243 0.000 0.965 171 T CB 0.699 69.841 68.868 0.457 0.000 0.927 171 T HN 0.694 nan 8.240 nan 0.000 0.448 172 E N 2.119 122.206 120.200 -0.189 0.000 2.212 172 E HA 0.675 5.032 4.350 0.012 0.000 0.268 172 E C -0.522 175.505 176.600 -0.955 0.000 0.902 172 E CA -0.869 55.144 56.400 -0.645 0.000 0.779 172 E CB 1.360 30.893 29.700 -0.277 0.000 1.172 172 E HN 0.728 nan 8.360 nan 0.000 0.409 173 G N 2.329 110.071 108.800 -1.763 0.000 2.571 173 G HA2 0.525 4.492 3.960 0.012 0.000 0.304 173 G HA3 0.525 4.492 3.960 0.012 0.000 0.304 173 G C -1.918 172.476 174.900 -0.844 0.000 1.314 173 G CA -0.459 43.952 45.100 -1.149 0.000 0.975 173 G HN 0.420 nan 8.290 nan 0.000 0.485 174 Y N 0.968 121.133 120.300 -0.225 0.000 2.329 174 Y HA 0.302 4.859 4.550 0.012 0.000 0.328 174 Y C 0.156 176.081 175.900 0.041 0.000 0.992 174 Y CA -0.564 57.486 58.100 -0.083 0.000 1.151 174 Y CB 2.217 40.609 38.460 -0.114 0.000 1.150 174 Y HN 0.499 nan 8.280 nan 0.000 0.450 175 Q N 0.696 120.625 119.800 0.216 0.000 2.452 175 Q HA -0.190 4.157 4.340 0.012 0.000 0.318 175 Q C -0.352 175.773 176.000 0.209 0.000 1.386 175 Q CA 1.202 57.116 55.803 0.185 0.000 0.872 175 Q CB -1.960 26.862 28.738 0.139 0.000 1.151 175 Q HN 0.771 nan 8.270 nan 0.000 0.417 176 S N -2.831 113.056 115.700 0.311 0.000 2.752 176 S HA 0.872 5.349 4.470 0.012 0.000 0.284 176 S C -0.439 174.384 174.600 0.372 0.000 1.189 176 S CA -0.310 58.098 58.200 0.346 0.000 0.835 176 S CB 2.625 66.090 63.200 0.442 0.000 1.192 176 S HN 0.114 nan 8.310 nan 0.000 0.506 177 S N -1.231 114.509 115.700 0.065 0.000 2.632 177 S HA 1.029 5.506 4.470 0.012 0.000 0.289 177 S C -0.072 173.875 174.600 -1.089 0.000 1.115 177 S CA -0.177 57.749 58.200 -0.458 0.000 0.889 177 S CB 1.429 64.473 63.200 -0.259 0.000 1.116 177 S HN 1.725 nan 8.310 nan 0.000 0.486 178 G N 0.375 108.125 108.800 -1.750 0.000 2.324 178 G HA2 0.472 4.439 3.960 0.012 0.000 0.293 178 G HA3 0.472 4.439 3.960 0.012 0.000 0.293 178 G C -1.805 172.192 174.900 -1.504 0.000 1.297 178 G CA -0.589 43.509 45.100 -1.670 0.000 0.853 178 G HN 0.702 nan 8.290 nan 0.000 0.535 179 S N -0.676 114.527 115.700 -0.829 0.000 2.541 179 S HA 0.890 5.367 4.470 0.012 0.000 0.280 179 S C -0.231 174.432 174.600 0.105 0.000 1.112 179 S CA -0.007 58.058 58.200 -0.225 0.000 0.925 179 S CB 1.719 64.834 63.200 -0.142 0.000 1.067 179 S HN 1.738 nan 8.310 nan 0.000 0.479 180 S N 1.578 117.509 115.700 0.386 0.000 2.569 180 S HA 0.742 5.219 4.470 0.012 0.000 0.280 180 S C -1.172 173.565 174.600 0.227 0.000 1.111 180 S CA -0.928 57.523 58.200 0.419 0.000 0.887 180 S CB 1.609 65.227 63.200 0.697 0.000 1.095 180 S HN 0.722 nan 8.310 nan 0.000 0.476 181 N N 0.676 119.465 118.700 0.148 0.000 2.549 181 N HA 0.571 5.318 4.740 0.012 0.000 0.290 181 N C -2.014 173.476 175.510 -0.034 0.000 1.122 181 N CA -0.455 52.601 53.050 0.010 0.000 0.885 181 N CB 1.616 40.136 38.487 0.056 0.000 1.455 181 N HN 0.577 nan 8.380 nan 0.000 0.521 182 V N 1.893 121.623 119.914 -0.307 0.000 2.709 182 V HA 0.549 4.676 4.120 0.012 0.000 0.308 182 V C -0.301 175.769 176.094 -0.040 0.000 1.062 182 V CA -0.589 61.607 62.300 -0.173 0.000 0.901 182 V CB 1.946 33.615 31.823 -0.256 0.000 1.003 182 V HN 0.596 nan 8.190 nan 0.000 0.425 183 T N 3.833 118.523 114.554 0.227 0.000 2.797 183 T HA 0.694 5.051 4.350 0.012 0.000 0.279 183 T C -0.475 174.547 174.700 0.536 0.000 0.991 183 T CA -0.449 61.875 62.100 0.373 0.000 0.979 183 T CB 1.611 70.707 68.868 0.379 0.000 0.943 183 T HN 0.424 nan 8.240 nan 0.000 0.444 184 V N 3.904 124.122 119.914 0.507 0.000 2.604 184 V HA 0.853 4.980 4.120 0.012 0.000 0.305 184 V C -0.769 175.625 176.094 0.501 0.000 1.043 184 V CA -1.021 61.504 62.300 0.374 0.000 0.888 184 V CB 1.236 33.182 31.823 0.205 0.000 0.995 184 V HN 1.077 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.465 121.300 0.275 0.000 2.388 185 W HA 0.000 4.667 4.660 0.012 0.000 0.303 185 W CA 0.000 57.538 57.345 0.321 0.000 1.226 185 W CB 0.000 29.586 29.460 0.210 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535