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 3mug_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQLVESGGGV VQPGGSLRLS cLASGFTFHK YGMHWVRQAP GKGLEWVALI DATA SEQUENCE DDGMRKYHSD SMWGRVTISR DNSKNTLYLQ LKVEDTAMFF cAREAGGPMD DATA SEQUENCE VWGKGTTVTV SSASTKGPSV FPLAPSSKSX XTSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVXSWXXXX NSGALTSGXV HTFPAVLQSX SGLYSLSSVV TVPSSSLGTX DATA SEQUENCE XQXTYIcNVN HKPSNTKVDK RXXVEPK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.670 176.600 0.116 0.000 1.382 2 E CA 0.000 56.484 56.400 0.140 0.000 0.976 2 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 3 Q N 1.888 121.796 119.800 0.181 0.000 2.423 3 Q HA 0.700 5.040 4.340 0.000 0.000 0.278 3 Q C -1.195 174.897 176.000 0.155 0.000 1.097 3 Q CA -0.983 54.896 55.803 0.127 0.000 0.809 3 Q CB 2.624 31.411 28.738 0.082 0.000 1.391 3 Q HN 0.406 nan 8.270 nan 0.000 0.428 4 L N 1.698 122.986 121.223 0.109 0.000 2.441 4 L HA 0.562 4.902 4.340 0.000 0.000 0.270 4 L C -1.202 175.708 176.870 0.067 0.000 0.973 4 L CA -0.905 53.984 54.840 0.083 0.000 0.842 4 L CB 2.050 44.151 42.059 0.069 0.000 1.239 4 L HN 0.318 nan 8.230 nan 0.000 0.406 5 V N 1.718 121.654 119.914 0.036 0.000 2.350 5 V HA 0.353 4.473 4.120 0.000 0.000 0.285 5 V C -0.245 175.885 176.094 0.060 0.000 1.014 5 V CA -0.814 61.516 62.300 0.050 0.000 0.831 5 V CB 1.402 33.246 31.823 0.036 0.000 1.000 5 V HN 0.648 nan 8.190 nan 0.000 0.433 6 E N 2.835 123.100 120.200 0.108 0.000 2.343 6 E HA 0.686 5.036 4.350 0.000 0.000 0.269 6 E C 0.160 176.841 176.600 0.135 0.000 1.047 6 E CA -0.148 56.357 56.400 0.175 0.000 0.874 6 E CB 1.410 31.272 29.700 0.269 0.000 1.033 6 E HN 0.896 nan 8.360 nan 0.000 0.409 7 S N 0.009 115.795 115.700 0.144 0.000 2.638 7 S HA 0.776 5.246 4.470 0.000 0.000 0.274 7 S C 0.627 175.274 174.600 0.079 0.000 1.157 7 S CA -0.367 57.888 58.200 0.093 0.000 0.826 7 S CB 1.672 64.914 63.200 0.070 0.000 1.139 7 S HN 0.896 nan 8.310 nan 0.000 0.474 8 G N -0.146 108.680 108.800 0.045 0.000 2.284 8 G HA2 0.019 3.980 3.960 0.000 0.000 0.216 8 G HA3 0.019 3.980 3.960 0.000 0.000 0.216 8 G C 0.738 175.630 174.900 -0.013 0.000 1.009 8 G CA 0.133 45.240 45.100 0.012 0.000 0.625 8 G HN 1.681 nan 8.290 nan 0.000 0.501 9 G N 0.321 109.120 108.800 -0.000 0.000 2.630 9 G HA2 0.645 4.605 3.960 0.000 0.000 0.236 9 G HA3 0.645 4.605 3.960 0.000 0.000 0.236 9 G C 0.668 175.573 174.900 0.008 0.000 1.248 9 G CA 1.390 46.491 45.100 0.002 0.000 0.844 9 G HN 1.842 nan 8.290 nan 0.000 0.588 10 G N -1.604 107.202 108.800 0.011 0.000 2.333 10 G HA2 0.420 4.380 3.960 0.000 0.000 0.288 10 G HA3 0.420 4.380 3.960 0.000 0.000 0.288 10 G C -1.403 173.508 174.900 0.018 0.000 1.286 10 G CA -0.224 44.885 45.100 0.016 0.000 0.865 10 G HN 1.100 nan 8.290 nan 0.000 0.506 11 V N 0.882 120.809 119.914 0.022 0.000 2.406 11 V HA 0.578 4.698 4.120 0.000 0.000 0.272 11 V C 0.454 176.551 176.094 0.006 0.000 1.043 11 V CA -0.250 62.064 62.300 0.025 0.000 0.915 11 V CB 0.587 32.435 31.823 0.043 0.000 0.988 11 V HN 1.272 nan 8.190 nan 0.000 0.466 12 V N 2.455 122.367 119.914 -0.003 0.000 2.789 12 V HA 0.585 4.706 4.120 0.000 0.000 0.311 12 V C -0.550 175.529 176.094 -0.025 0.000 1.073 12 V CA -0.989 61.299 62.300 -0.019 0.000 0.921 12 V CB 1.680 33.482 31.823 -0.034 0.000 1.009 12 V HN 0.793 nan 8.190 nan 0.000 0.426 13 Q N 3.553 123.334 119.800 -0.032 0.000 2.299 13 Q HA 0.418 4.758 4.340 0.000 0.000 0.246 13 Q C -2.414 173.561 176.000 -0.043 0.000 0.935 13 Q CA -1.710 54.069 55.803 -0.042 0.000 0.887 13 Q CB 1.504 30.218 28.738 -0.041 0.000 1.223 13 Q HN 0.593 nan 8.270 nan 0.000 0.439 14 P HA -0.024 nan 4.420 nan 0.000 0.269 14 P C 0.458 177.734 177.300 -0.040 0.000 1.209 14 P CA 0.569 63.643 63.100 -0.042 0.000 0.776 14 P CB 0.564 32.237 31.700 -0.045 0.000 0.876 15 G N 0.900 109.677 108.800 -0.038 0.000 2.176 15 G HA2 -0.149 3.811 3.960 0.000 0.000 0.253 15 G HA3 -0.149 3.811 3.960 0.000 0.000 0.253 15 G C 0.502 175.378 174.900 -0.040 0.000 0.979 15 G CA -0.046 45.031 45.100 -0.037 0.000 0.641 15 G HN 0.916 nan 8.290 nan 0.000 0.530 16 G N -0.443 108.330 108.800 -0.043 0.000 2.502 16 G HA2 0.621 4.581 3.960 0.000 0.000 0.305 16 G HA3 0.621 4.581 3.960 0.000 0.000 0.305 16 G C 0.040 174.905 174.900 -0.057 0.000 1.190 16 G CA 0.588 45.660 45.100 -0.046 0.000 0.933 16 G HN 0.691 nan 8.290 nan 0.000 0.503 17 S N -1.249 114.415 115.700 -0.060 0.000 2.654 17 S HA 0.684 5.154 4.470 0.000 0.000 0.283 17 S C -0.826 173.724 174.600 -0.084 0.000 1.180 17 S CA -0.334 57.821 58.200 -0.074 0.000 1.021 17 S CB 1.488 64.648 63.200 -0.067 0.000 1.018 17 S HN 0.626 nan 8.310 nan 0.000 0.532 18 L N 2.090 123.247 121.223 -0.110 0.000 2.565 18 L HA 0.534 4.874 4.340 0.000 0.000 0.261 18 L C -1.031 175.747 176.870 -0.154 0.000 0.932 18 L CA -0.342 54.422 54.840 -0.126 0.000 0.878 18 L CB 1.787 43.756 42.059 -0.149 0.000 1.333 18 L HN 0.682 nan 8.230 nan 0.000 0.409 19 R N 4.880 125.307 120.500 -0.121 0.000 2.295 19 R HA 0.764 5.104 4.340 0.000 0.000 0.324 19 R C -1.562 174.682 176.300 -0.094 0.000 0.968 19 R CA -0.531 55.506 56.100 -0.106 0.000 0.837 19 R CB 0.887 31.149 30.300 -0.063 0.000 1.133 19 R HN 0.767 nan 8.270 nan 0.000 0.450 20 L N 2.699 123.823 121.223 -0.165 0.000 2.360 20 L HA 0.523 4.863 4.340 0.000 0.000 0.271 20 L C -0.180 176.770 176.870 0.132 0.000 1.057 20 L CA -0.703 54.049 54.840 -0.146 0.000 0.803 20 L CB 2.024 43.748 42.059 -0.557 0.000 1.207 20 L HN 0.705 nan 8.230 nan 0.000 0.445 21 S N 0.128 115.963 115.700 0.226 0.000 2.634 21 S HA 0.597 5.067 4.470 0.000 0.000 0.296 21 S C -1.292 173.462 174.600 0.257 0.000 1.104 21 S CA -0.637 57.695 58.200 0.220 0.000 0.920 21 S CB 2.242 65.526 63.200 0.142 0.000 1.111 21 S HN 0.714 nan 8.310 nan 0.000 0.493 22 c N 2.794 121.429 118.600 0.059 0.000 2.727 22 c HA 0.632 5.202 4.570 0.000 0.000 0.369 22 c C -1.383 172.608 174.090 -0.165 0.000 1.067 22 c CA -0.580 55.741 56.329 -0.013 0.000 1.273 22 c CB -0.493 41.941 42.510 -0.126 0.000 1.778 22 c HN 0.869 nan 8.230 nan 0.000 0.467 23 L N 6.200 127.338 121.223 -0.142 0.000 2.265 23 L HA 0.787 5.127 4.340 0.000 0.000 0.288 23 L C 0.443 177.193 176.870 -0.201 0.000 1.058 23 L CA 0.420 55.128 54.840 -0.220 0.000 0.809 23 L CB 1.208 43.181 42.059 -0.144 0.000 1.179 23 L HN 0.898 nan 8.230 nan 0.000 0.429 24 A N 3.833 126.444 122.820 -0.348 0.000 2.303 24 A HA 0.858 5.178 4.320 0.000 0.000 0.317 24 A C -0.393 177.013 177.584 -0.297 0.000 1.149 24 A CA 0.109 51.991 52.037 -0.258 0.000 0.822 24 A CB 0.819 19.600 19.000 -0.364 0.000 1.131 24 A HN 0.908 nan 8.150 nan 0.000 0.493 25 S N -0.284 115.319 115.700 -0.162 0.000 2.570 25 S HA 0.676 5.146 4.470 0.000 0.000 0.270 25 S C 0.339 174.952 174.600 0.022 0.000 1.149 25 S CA 0.221 58.348 58.200 -0.121 0.000 0.837 25 S CB 1.079 64.247 63.200 -0.053 0.000 1.124 25 S HN 2.645 nan 8.310 nan 0.000 0.465 26 G N 0.362 109.175 108.800 0.021 0.000 2.159 26 G HA2 -0.074 3.886 3.960 0.000 0.000 0.256 26 G HA3 -0.074 3.886 3.960 0.000 0.000 0.256 26 G C -0.211 174.830 174.900 0.236 0.000 0.977 26 G CA 0.696 45.868 45.100 0.120 0.000 0.652 26 G HN 2.071 nan 8.290 nan 0.000 0.531 27 F N -2.292 117.669 119.950 0.019 0.000 2.713 27 F HA 0.689 5.216 4.527 0.000 0.000 0.311 27 F C -0.123 175.745 175.800 0.113 0.000 1.141 27 F CA -0.907 57.116 58.000 0.038 0.000 0.939 27 F CB 0.458 39.412 39.000 -0.076 0.000 1.325 27 F HN 0.059 nan 8.300 nan 0.000 0.453 28 T N 3.046 117.762 114.554 0.269 0.000 2.978 28 T HA 0.084 4.434 4.350 0.000 0.000 0.278 28 T C 0.768 175.585 174.700 0.195 0.000 0.945 28 T CA -0.063 62.124 62.100 0.145 0.000 1.070 28 T CB -0.466 68.451 68.868 0.082 0.000 0.948 28 T HN 0.603 nan 8.240 nan 0.000 0.617 29 F N 3.833 123.659 119.950 -0.207 0.000 2.087 29 F HA -0.301 4.226 4.527 0.000 0.000 0.299 29 F C 2.565 178.417 175.800 0.087 0.000 1.100 29 F CA 2.065 59.985 58.000 -0.134 0.000 1.226 29 F CB -0.222 38.615 39.000 -0.271 0.000 0.983 29 F HN 0.812 nan 8.300 nan 0.000 0.479 30 H N -0.379 118.718 119.070 0.046 0.000 2.545 30 H HA -0.023 4.533 4.556 0.000 0.000 0.282 30 H C 1.431 176.708 175.328 -0.085 0.000 1.020 30 H CA 1.190 57.196 56.048 -0.070 0.000 1.243 30 H CB -0.568 29.206 29.762 0.020 0.000 1.377 30 H HN 0.353 nan 8.280 nan 0.000 0.581 31 K N 0.155 120.200 120.400 -0.591 0.000 2.400 31 K HA 0.051 4.371 4.320 0.000 0.000 0.194 31 K C -0.411 175.876 176.600 -0.520 0.000 1.033 31 K CA 0.139 56.103 56.287 -0.539 0.000 1.021 31 K CB 0.341 32.455 32.500 -0.643 0.000 0.808 31 K HN 0.273 nan 8.250 nan 0.000 0.505 32 Y N 0.117 120.312 120.300 -0.175 0.000 2.468 32 Y HA 0.385 4.935 4.550 0.000 0.000 0.342 32 Y C 0.906 176.684 175.900 -0.203 0.000 1.021 32 Y CA -1.115 56.899 58.100 -0.145 0.000 1.079 32 Y CB 1.411 39.827 38.460 -0.075 0.000 1.226 32 Y HN -0.097 nan 8.280 nan 0.000 0.460 33 G N 2.764 111.559 108.800 -0.009 0.000 2.527 33 G HA2 0.488 4.448 3.960 0.000 0.000 0.248 33 G HA3 0.488 4.448 3.960 0.000 0.000 0.248 33 G C -0.665 174.145 174.900 -0.150 0.000 1.231 33 G CA -0.531 44.505 45.100 -0.106 0.000 0.838 33 G HN 0.346 nan 8.290 nan 0.000 0.570 34 M N 1.129 120.596 119.600 -0.222 0.000 2.457 34 M HA 0.391 4.871 4.480 0.000 0.000 0.300 34 M C -0.753 175.384 176.300 -0.272 0.000 1.141 34 M CA -0.656 54.518 55.300 -0.209 0.000 0.901 34 M CB 2.243 34.760 32.600 -0.138 0.000 1.687 34 M HN 0.582 nan 8.290 nan 0.000 0.449 35 H N -0.346 118.637 119.070 -0.146 0.000 2.771 35 H HA 0.485 5.041 4.556 0.000 0.000 0.367 35 H C -1.457 173.729 175.328 -0.237 0.000 1.172 35 H CA -0.350 55.654 56.048 -0.072 0.000 1.186 35 H CB 2.013 31.799 29.762 0.041 0.000 1.790 35 H HN 0.669 nan 8.280 nan 0.000 0.556 36 W N 0.858 122.232 121.300 0.123 0.000 2.656 36 W HA 0.480 5.140 4.660 0.000 0.000 0.327 36 W C -0.920 175.657 176.519 0.097 0.000 1.041 36 W CA -0.551 56.873 57.345 0.132 0.000 1.229 36 W CB 1.812 31.351 29.460 0.131 0.000 1.397 36 W HN 0.133 nan 8.180 nan 0.000 0.479 37 V N 4.333 124.528 119.914 0.469 0.000 2.638 37 V HA 0.546 4.666 4.120 0.000 0.000 0.306 37 V C -0.152 176.156 176.094 0.358 0.000 1.052 37 V CA -1.254 61.272 62.300 0.376 0.000 0.885 37 V CB 1.614 33.690 31.823 0.423 0.000 0.999 37 V HN 0.600 nan 8.190 nan 0.000 0.424 38 R N 3.299 123.857 120.500 0.096 0.000 2.720 38 R HA 0.822 5.162 4.340 0.000 0.000 0.272 38 R C -0.831 175.460 176.300 -0.015 0.000 0.991 38 R CA -0.871 55.067 56.100 -0.270 0.000 1.010 38 R CB 2.037 31.864 30.300 -0.789 0.000 1.141 38 R HN 0.664 nan 8.270 nan 0.000 0.494 39 Q N 1.636 121.403 119.800 -0.056 0.000 2.350 39 Q HA 0.404 4.744 4.340 0.000 0.000 0.255 39 Q C -1.455 174.530 176.000 -0.024 0.000 0.951 39 Q CA -0.487 55.347 55.803 0.052 0.000 0.751 39 Q CB 2.030 30.913 28.738 0.242 0.000 1.296 39 Q HN 0.859 nan 8.270 nan 0.000 0.453 40 A N 4.768 127.572 122.820 -0.027 0.000 2.462 40 A HA 0.456 4.776 4.320 0.000 0.000 0.243 40 A C -2.275 175.315 177.584 0.011 0.000 1.076 40 A CA -0.994 51.033 52.037 -0.016 0.000 0.773 40 A CB -0.193 18.803 19.000 -0.006 0.000 1.010 40 A HN 0.580 nan 8.150 nan 0.000 0.493 41 P HA 0.195 nan 4.420 nan 0.000 0.261 41 P C 1.005 178.324 177.300 0.032 0.000 1.183 41 P CA 1.819 64.937 63.100 0.030 0.000 0.761 41 P CB 0.411 32.132 31.700 0.035 0.000 0.785 42 G N 1.512 110.334 108.800 0.035 0.000 2.175 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 42 G C 0.304 175.219 174.900 0.025 0.000 0.979 42 G CA 0.217 45.336 45.100 0.032 0.000 0.663 42 G HN 0.494 nan 8.290 nan 0.000 0.533 43 K N 0.002 120.418 120.400 0.026 0.000 2.393 43 K HA 0.700 5.021 4.320 0.000 0.000 0.241 43 K C 0.998 177.612 176.600 0.023 0.000 1.055 43 K CA -0.077 56.224 56.287 0.022 0.000 0.951 43 K CB 0.442 32.954 32.500 0.020 0.000 1.285 43 K HN 0.310 nan 8.250 nan 0.000 0.500 44 G N 0.123 108.936 108.800 0.022 0.000 2.580 44 G HA2 0.392 4.352 3.960 0.000 0.000 0.278 44 G HA3 0.392 4.352 3.960 0.000 0.000 0.278 44 G C -0.225 174.697 174.900 0.037 0.000 1.212 44 G CA -0.727 44.384 45.100 0.019 0.000 0.939 44 G HN 0.303 nan 8.290 nan 0.000 0.513 45 L N 0.137 121.381 121.223 0.035 0.000 2.416 45 L HA 0.249 4.589 4.340 0.000 0.000 0.272 45 L C -0.019 176.920 176.870 0.116 0.000 1.161 45 L CA 0.316 55.203 54.840 0.078 0.000 0.845 45 L CB 0.663 42.752 42.059 0.050 0.000 1.119 45 L HN 0.534 nan 8.230 nan 0.000 0.464 46 E N 2.727 123.017 120.200 0.149 0.000 2.279 46 E HA 0.106 4.456 4.350 0.000 0.000 0.252 46 E C -1.318 175.423 176.600 0.237 0.000 0.894 46 E CA -0.597 55.903 56.400 0.167 0.000 0.785 46 E CB 1.269 31.029 29.700 0.100 0.000 1.237 46 E HN 0.384 nan 8.360 nan 0.000 0.418 47 W N 4.574 125.938 121.300 0.108 0.000 2.322 47 W HA 0.062 4.722 4.660 0.000 0.000 0.328 47 W C -0.101 176.523 176.519 0.174 0.000 1.395 47 W CA 0.285 57.708 57.345 0.129 0.000 1.267 47 W CB 0.564 30.075 29.460 0.084 0.000 1.259 47 W HN 0.388 nan 8.180 nan 0.000 0.560 48 V N 5.032 124.673 119.914 -0.456 0.000 2.599 48 V HA 0.482 4.602 4.120 0.000 0.000 0.237 48 V C 0.832 176.381 176.094 -0.908 0.000 1.081 48 V CA 1.043 63.108 62.300 -0.390 0.000 1.107 48 V CB -0.655 31.195 31.823 0.046 0.000 0.808 48 V HN 0.717 nan 8.190 nan 0.000 0.486 49 A N -0.327 121.891 122.820 -1.004 0.000 2.601 49 A HA 0.767 5.087 4.320 0.000 0.000 0.291 49 A C -2.241 175.222 177.584 -0.202 0.000 1.075 49 A CA -0.337 51.240 52.037 -0.768 0.000 0.671 49 A CB 1.803 20.574 19.000 -0.380 0.000 1.277 49 A HN 0.272 nan 8.150 nan 0.000 0.417 50 L N 0.967 122.251 121.223 0.103 0.000 2.431 50 L HA 0.887 5.227 4.340 0.000 0.000 0.266 50 L C -0.917 176.008 176.870 0.093 0.000 0.978 50 L CA -0.320 54.611 54.840 0.150 0.000 0.822 50 L CB 1.549 43.806 42.059 0.330 0.000 1.310 50 L HN 0.947 nan 8.230 nan 0.000 0.409 51 I N 1.519 122.088 120.570 -0.001 0.000 3.869 51 I HA 0.436 4.606 4.170 0.000 0.000 0.260 51 I C 0.294 176.403 176.117 -0.012 0.000 1.160 51 I CA -0.356 60.953 61.300 0.014 0.000 1.248 51 I CB 1.596 39.611 38.000 0.025 0.000 1.393 51 I HN 0.870 nan 8.210 nan 0.000 0.473 52 D N -0.083 120.278 120.400 -0.066 0.000 2.162 52 D HA -0.157 4.483 4.640 0.000 0.000 0.205 52 D C 1.128 177.400 176.300 -0.048 0.000 0.964 52 D CA 1.402 55.345 54.000 -0.095 0.000 0.847 52 D CB -0.724 40.016 40.800 -0.100 0.000 0.988 52 D HN 0.625 nan 8.370 nan 0.000 0.480 53 D N -0.862 119.532 120.400 -0.009 0.000 2.355 53 D HA 0.161 4.801 4.640 0.000 0.000 0.218 53 D C 1.739 178.053 176.300 0.022 0.000 1.004 53 D CA 0.777 54.787 54.000 0.017 0.000 0.880 53 D CB -0.324 40.487 40.800 0.018 0.000 0.911 53 D HN 0.401 nan 8.370 nan 0.000 0.528 54 G N 0.142 108.950 108.800 0.014 0.000 2.148 54 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 54 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 54 G C 0.978 175.894 174.900 0.026 0.000 0.981 54 G CA 0.683 45.802 45.100 0.032 0.000 0.670 54 G HN 0.232 nan 8.290 nan 0.000 0.528 55 M N -0.940 118.668 119.600 0.013 0.000 2.466 55 M HA 0.246 4.726 4.480 0.000 0.000 0.265 55 M C 1.402 177.689 176.300 -0.021 0.000 1.122 55 M CA 0.786 56.087 55.300 0.003 0.000 1.157 55 M CB -0.255 32.347 32.600 0.004 0.000 1.352 55 M HN 0.098 nan 8.290 nan 0.000 0.464 56 R N 1.763 122.246 120.500 -0.028 0.000 2.338 56 R HA 0.480 4.820 4.340 0.000 0.000 0.317 56 R C -0.706 175.510 176.300 -0.139 0.000 0.968 56 R CA -0.082 55.956 56.100 -0.104 0.000 0.849 56 R CB 1.455 31.739 30.300 -0.026 0.000 1.128 56 R HN 0.165 nan 8.270 nan 0.000 0.448 57 K N 2.977 123.202 120.400 -0.292 0.000 2.427 57 K HA 0.427 4.747 4.320 0.000 0.000 0.252 57 K C -1.336 175.012 176.600 -0.419 0.000 0.931 57 K CA -0.643 55.510 56.287 -0.223 0.000 0.793 57 K CB 2.251 34.728 32.500 -0.038 0.000 1.211 57 K HN 0.391 nan 8.250 nan 0.000 0.426 58 Y N 0.610 120.875 120.300 -0.059 0.000 2.442 58 Y HA 0.381 4.932 4.550 0.000 0.000 0.344 58 Y C -0.403 175.439 175.900 -0.096 0.000 0.976 58 Y CA -0.925 57.245 58.100 0.117 0.000 1.040 58 Y CB 1.842 40.496 38.460 0.322 0.000 1.228 58 Y HN 0.574 nan 8.280 nan 0.000 0.451 59 H N -0.768 118.473 119.070 0.284 0.000 2.690 59 H HA 0.506 5.062 4.556 0.000 0.000 0.368 59 H C -0.482 174.931 175.328 0.141 0.000 1.150 59 H CA -1.191 54.878 56.048 0.034 0.000 1.174 59 H CB 1.761 31.534 29.762 0.017 0.000 1.684 59 H HN 0.627 nan 8.280 nan 0.000 0.538 60 S N 0.616 116.375 115.700 0.098 0.000 2.593 60 S HA -0.001 4.469 4.470 0.000 0.000 0.269 60 S C 0.501 175.231 174.600 0.217 0.000 1.334 60 S CA -0.446 57.929 58.200 0.292 0.000 1.015 60 S CB 0.716 64.051 63.200 0.225 0.000 0.912 60 S HN 0.638 nan 8.310 nan 0.000 0.541 61 D N 1.353 121.876 120.400 0.206 0.000 2.219 61 D HA -0.050 4.590 4.640 0.000 0.000 0.205 61 D C 2.037 178.397 176.300 0.100 0.000 0.970 61 D CA 1.514 55.597 54.000 0.139 0.000 0.851 61 D CB -0.546 40.328 40.800 0.123 0.000 0.943 61 D HN 0.691 nan 8.370 nan 0.000 0.488 62 S N -0.114 115.650 115.700 0.106 0.000 2.453 62 S HA -0.015 4.455 4.470 0.000 0.000 0.231 62 S C 1.765 176.404 174.600 0.065 0.000 1.005 62 S CA 0.644 58.892 58.200 0.080 0.000 0.949 62 S CB 0.151 63.404 63.200 0.087 0.000 0.774 62 S HN 0.159 nan 8.310 nan 0.000 0.510 63 M N -0.245 119.396 119.600 0.069 0.000 2.449 63 M HA 0.196 4.676 4.480 0.000 0.000 0.262 63 M C 1.116 177.423 176.300 0.012 0.000 1.152 63 M CA -0.402 54.927 55.300 0.048 0.000 1.104 63 M CB -1.254 31.383 32.600 0.062 0.000 1.416 63 M HN 0.561 nan 8.290 nan 0.000 0.519 64 W N 0.912 122.226 121.300 0.024 0.000 2.343 64 W HA 0.372 5.032 4.660 0.000 0.000 0.337 64 W C 1.210 177.689 176.519 -0.067 0.000 1.320 64 W CA 0.379 57.697 57.345 -0.044 0.000 1.290 64 W CB -1.099 28.372 29.460 0.018 0.000 1.206 64 W HN 0.698 nan 8.180 nan 0.000 0.565 65 G N 0.624 109.348 108.800 -0.128 0.000 2.317 65 G HA2 -0.299 3.661 3.960 0.000 0.000 0.227 65 G HA3 -0.299 3.661 3.960 0.000 0.000 0.227 65 G C 1.244 176.090 174.900 -0.089 0.000 1.042 65 G CA 0.772 45.815 45.100 -0.095 0.000 0.623 65 G HN 0.829 nan 8.290 nan 0.000 0.509 66 R N 0.065 120.517 120.500 -0.079 0.000 2.175 66 R HA 0.417 4.757 4.340 0.000 0.000 0.202 66 R C 1.192 177.438 176.300 -0.090 0.000 1.018 66 R CA 1.124 57.182 56.100 -0.071 0.000 1.029 66 R CB 0.611 30.884 30.300 -0.046 0.000 0.959 66 R HN 0.795 nan 8.270 nan 0.000 0.480 67 V N -0.862 118.993 119.914 -0.097 0.000 2.769 67 V HA 0.610 4.730 4.120 0.000 0.000 0.312 67 V C -0.717 175.324 176.094 -0.088 0.000 1.058 67 V CA -0.547 61.701 62.300 -0.087 0.000 0.952 67 V CB 2.158 33.946 31.823 -0.058 0.000 1.019 67 V HN -0.048 nan 8.190 nan 0.000 0.445 68 T N 5.768 120.310 114.554 -0.019 0.000 2.881 68 T HA 0.556 4.906 4.350 0.000 0.000 0.291 68 T C -0.478 174.319 174.700 0.162 0.000 0.990 68 T CA -0.090 62.059 62.100 0.081 0.000 0.976 68 T CB 1.406 70.278 68.868 0.008 0.000 0.970 68 T HN 0.914 nan 8.240 nan 0.000 0.438 69 I N 3.404 124.158 120.570 0.306 0.000 2.428 69 I HA 0.642 4.812 4.170 0.000 0.000 0.296 69 I C -0.156 176.096 176.117 0.225 0.000 0.985 69 I CA 0.108 61.558 61.300 0.251 0.000 1.260 69 I CB 0.743 38.854 38.000 0.185 0.000 1.389 69 I HN 0.876 nan 8.210 nan 0.000 0.484 70 S N 6.770 122.638 115.700 0.280 0.000 2.625 70 S HA 0.744 5.215 4.470 0.000 0.000 0.271 70 S C -1.037 173.780 174.600 0.362 0.000 1.161 70 S CA -1.108 57.257 58.200 0.274 0.000 0.820 70 S CB 2.060 65.403 63.200 0.238 0.000 1.137 70 S HN 0.859 nan 8.310 nan 0.000 0.470 71 R N -0.308 120.391 120.500 0.331 0.000 2.680 71 R HA 0.693 5.033 4.340 0.000 0.000 0.269 71 R C -2.389 174.119 176.300 0.347 0.000 1.026 71 R CA -0.670 55.639 56.100 0.348 0.000 0.889 71 R CB 1.518 31.986 30.300 0.280 0.000 1.241 71 R HN 0.568 nan 8.270 nan 0.000 0.463 72 D N 1.235 121.847 120.400 0.353 0.000 2.438 72 D HA 0.232 4.872 4.640 0.000 0.000 0.257 72 D C -0.269 176.190 176.300 0.266 0.000 1.148 72 D CA -0.570 53.596 54.000 0.277 0.000 0.902 72 D CB 0.965 41.937 40.800 0.285 0.000 1.062 72 D HN 0.516 nan 8.370 nan 0.000 0.518 73 N N 0.846 119.718 118.700 0.287 0.000 2.519 73 N HA -0.138 4.602 4.740 0.000 0.000 0.186 73 N C 1.578 177.201 175.510 0.189 0.000 1.062 73 N CA 0.707 53.953 53.050 0.328 0.000 0.910 73 N CB 0.188 38.817 38.487 0.237 0.000 0.958 73 N HN 0.476 nan 8.380 nan 0.000 0.445 74 S N -0.503 115.262 115.700 0.109 0.000 2.478 74 S HA 0.135 4.605 4.470 0.000 0.000 0.222 74 S C 1.355 175.968 174.600 0.022 0.000 1.008 74 S CA 0.338 58.569 58.200 0.052 0.000 0.928 74 S CB 0.224 63.448 63.200 0.039 0.000 0.781 74 S HN 0.106 nan 8.310 nan 0.000 0.518 75 K N 1.070 121.475 120.400 0.010 0.000 2.387 75 K HA 0.300 4.620 4.320 0.000 0.000 0.203 75 K C -0.287 176.194 176.600 -0.197 0.000 1.030 75 K CA -0.203 56.052 56.287 -0.053 0.000 1.099 75 K CB -0.015 32.484 32.500 -0.002 0.000 0.863 75 K HN 0.364 nan 8.250 nan 0.000 0.529 76 N N 1.929 120.449 118.700 -0.301 0.000 2.721 76 N HA -0.132 4.608 4.740 0.000 0.000 0.249 76 N C -1.093 173.658 175.510 -1.265 0.000 1.072 76 N CA 0.824 53.360 53.050 -0.856 0.000 0.710 76 N CB -0.672 37.483 38.487 -0.554 0.000 0.993 76 N HN 0.143 nan 8.380 nan 0.000 0.547 77 T N 0.832 114.871 114.554 -0.858 0.000 2.841 77 T HA 0.561 4.911 4.350 0.000 0.000 0.283 77 T C -0.190 174.268 174.700 -0.404 0.000 1.000 77 T CA -0.598 61.120 62.100 -0.636 0.000 0.977 77 T CB 2.653 71.216 68.868 -0.508 0.000 0.979 77 T HN 0.187 nan 8.240 nan 0.000 0.446 78 L N 3.238 124.287 121.223 -0.289 0.000 2.325 78 L HA 0.725 5.065 4.340 0.000 0.000 0.278 78 L C -1.704 175.095 176.870 -0.118 0.000 1.023 78 L CA -0.478 54.357 54.840 -0.007 0.000 0.811 78 L CB 0.773 42.879 42.059 0.079 0.000 1.249 78 L HN 0.621 nan 8.230 nan 0.000 0.431 79 Y N 4.243 124.788 120.300 0.408 0.000 2.602 79 Y HA 0.757 5.307 4.550 0.000 0.000 0.342 79 Y C -0.962 175.138 175.900 0.333 0.000 1.029 79 Y CA -0.959 57.343 58.100 0.338 0.000 1.080 79 Y CB 1.913 40.465 38.460 0.154 0.000 1.284 79 Y HN 0.507 nan 8.280 nan 0.000 0.485 80 L N 1.782 123.072 121.223 0.111 0.000 2.541 80 L HA 0.644 4.984 4.340 0.000 0.000 0.266 80 L C -0.897 175.821 176.870 -0.253 0.000 0.966 80 L CA -0.306 54.367 54.840 -0.278 0.000 0.871 80 L CB 1.153 42.538 42.059 -1.123 0.000 1.232 80 L HN 0.795 nan 8.230 nan 0.000 0.408 81 Q N 4.257 123.974 119.800 -0.138 0.000 2.256 81 Q HA 0.872 5.212 4.340 0.000 0.000 0.257 81 Q C -1.533 174.371 176.000 -0.161 0.000 0.936 81 Q CA -0.219 55.503 55.803 -0.136 0.000 0.903 81 Q CB 2.031 30.718 28.738 -0.084 0.000 1.263 81 Q HN 0.745 nan 8.270 nan 0.000 0.440 82 L N -0.000 121.192 121.223 -0.051 0.000 2.582 82 L HA 0.879 5.219 4.340 0.000 0.000 0.257 82 L C -0.155 176.696 176.870 -0.031 0.000 0.974 82 L CA -0.882 53.931 54.840 -0.045 0.000 0.851 82 L CB 2.483 44.512 42.059 -0.050 0.000 1.424 82 L HN 0.835 nan 8.230 nan 0.000 0.412 83 K N 0.305 120.694 120.400 -0.018 0.000 2.328 83 K HA 0.663 4.983 4.320 0.000 0.000 0.246 83 K C 0.378 176.973 176.600 -0.008 0.000 0.955 83 K CA -0.350 55.929 56.287 -0.014 0.000 0.817 83 K CB 1.572 34.069 32.500 -0.006 0.000 1.208 83 K HN 0.355 nan 8.250 nan 0.000 0.432 84 V N 1.044 120.948 119.914 -0.017 0.000 2.469 84 V HA -0.206 3.914 4.120 0.000 0.000 0.251 84 V C 1.815 177.907 176.094 -0.004 0.000 1.064 84 V CA 2.276 64.565 62.300 -0.020 0.000 1.066 84 V CB -0.550 31.249 31.823 -0.040 0.000 0.667 84 V HN 0.923 nan 8.190 nan 0.000 0.461 85 E N -0.126 120.076 120.200 0.003 0.000 2.516 85 E HA -0.106 4.244 4.350 0.000 0.000 0.199 85 E C 1.298 177.921 176.600 0.038 0.000 1.069 85 E CA 0.507 56.915 56.400 0.014 0.000 0.876 85 E CB -0.180 29.528 29.700 0.013 0.000 0.843 85 E HN 0.569 nan 8.360 nan 0.000 0.530 86 D N -0.208 120.223 120.400 0.052 0.000 2.350 86 D HA -0.008 4.632 4.640 0.000 0.000 0.213 86 D C -0.085 176.306 176.300 0.151 0.000 1.031 86 D CA 0.331 54.398 54.000 0.112 0.000 0.861 86 D CB 0.135 40.992 40.800 0.096 0.000 0.926 86 D HN 0.002 nan 8.370 nan 0.000 0.520 87 T N 1.646 116.251 114.554 0.085 0.000 2.792 87 T HA 0.400 4.750 4.350 0.000 0.000 0.286 87 T C 0.244 174.977 174.700 0.055 0.000 0.970 87 T CA 0.161 62.307 62.100 0.078 0.000 1.187 87 T CB 0.481 69.373 68.868 0.039 0.000 0.915 87 T HN 0.154 nan 8.240 nan 0.000 0.529 88 A N 4.164 127.023 122.820 0.066 0.000 2.544 88 A HA 0.613 4.933 4.320 0.000 0.000 0.291 88 A C -1.029 176.513 177.584 -0.069 0.000 1.055 88 A CA -0.901 51.092 52.037 -0.072 0.000 0.651 88 A CB 1.036 19.861 19.000 -0.290 0.000 1.296 88 A HN 0.602 nan 8.150 nan 0.000 0.431 89 M N 1.109 120.608 119.600 -0.168 0.000 2.146 89 M HA 0.408 4.888 4.480 0.000 0.000 0.357 89 M C -1.603 174.469 176.300 -0.381 0.000 1.261 89 M CA 0.213 55.381 55.300 -0.220 0.000 1.106 89 M CB -0.042 32.378 32.600 -0.300 0.000 1.612 89 M HN 0.563 nan 8.290 nan 0.000 0.470 90 F N 3.977 123.854 119.950 -0.121 0.000 2.385 90 F HA 0.407 4.934 4.527 0.000 0.000 0.360 90 F C -0.502 175.410 175.800 0.187 0.000 1.122 90 F CA -0.170 57.892 58.000 0.103 0.000 1.090 90 F CB 0.610 39.649 39.000 0.065 0.000 1.150 90 F HN 0.358 nan 8.300 nan 0.000 0.472 91 F N 2.389 122.649 119.950 0.516 0.000 2.422 91 F HA 0.419 4.946 4.527 0.000 0.000 0.333 91 F C 0.197 176.133 175.800 0.228 0.000 1.095 91 F CA -0.886 57.358 58.000 0.407 0.000 1.038 91 F CB 1.194 40.477 39.000 0.473 0.000 1.156 91 F HN 0.326 nan 8.300 nan 0.000 0.483 92 c N 3.898 122.564 118.600 0.110 0.000 2.285 92 c HA 0.889 5.459 4.570 0.000 0.000 0.335 92 c C -0.154 173.773 174.090 -0.271 0.000 1.267 92 c CA -0.276 55.789 56.329 -0.440 0.000 1.762 92 c CB -1.387 40.806 42.510 -0.528 0.000 2.365 92 c HN 0.855 nan 8.230 nan 0.000 0.527 93 A N 6.291 128.846 122.820 -0.441 0.000 2.414 93 A HA 0.781 5.101 4.320 0.000 0.000 0.306 93 A C -0.642 176.707 177.584 -0.391 0.000 1.054 93 A CA -0.674 50.949 52.037 -0.691 0.000 0.724 93 A CB 0.932 19.037 19.000 -1.491 0.000 1.267 93 A HN 0.950 nan 8.150 nan 0.000 0.418 94 R N 1.015 121.282 120.500 -0.389 0.000 2.357 94 R HA 0.367 4.707 4.340 0.000 0.000 0.296 94 R C -0.525 175.681 176.300 -0.158 0.000 1.052 94 R CA -0.300 55.638 56.100 -0.271 0.000 0.988 94 R CB 0.751 30.761 30.300 -0.483 0.000 1.025 94 R HN 0.746 nan 8.270 nan 0.000 0.469 95 E N 3.125 123.311 120.200 -0.023 0.000 2.223 95 E HA 0.213 4.563 4.350 0.000 0.000 0.282 95 E C -0.971 175.651 176.600 0.036 0.000 1.046 95 E CA -0.203 56.239 56.400 0.071 0.000 0.857 95 E CB 1.175 30.890 29.700 0.026 0.000 1.055 95 E HN 0.632 nan 8.360 nan 0.000 0.409 96 A N 3.731 126.557 122.820 0.010 0.000 2.511 96 A HA 0.537 4.857 4.320 0.000 0.000 0.242 96 A C 0.552 178.188 177.584 0.086 0.000 1.069 96 A CA 0.675 52.731 52.037 0.031 0.000 0.763 96 A CB 0.107 19.106 19.000 -0.002 0.000 1.001 96 A HN 0.715 nan 8.150 nan 0.000 0.498 97 G N -0.387 108.508 108.800 0.157 0.000 2.623 97 G HA2 0.825 4.786 3.960 0.000 0.000 0.290 97 G HA3 0.825 4.786 3.960 0.000 0.000 0.290 97 G C -0.374 174.522 174.900 -0.006 0.000 1.437 97 G CA 0.203 45.331 45.100 0.045 0.000 0.798 97 G HN 2.069 nan 8.290 nan 0.000 0.488 98 G N -1.010 107.746 108.800 -0.074 0.000 2.344 98 G HA2 0.533 4.493 3.960 0.000 0.000 0.282 98 G HA3 0.533 4.493 3.960 0.000 0.000 0.282 98 G C -2.768 172.093 174.900 -0.065 0.000 1.281 98 G CA 0.148 45.198 45.100 -0.083 0.000 0.877 98 G HN 0.612 nan 8.290 nan 0.000 0.494 99 P HA 0.155 nan 4.420 nan 0.000 0.271 99 P C 0.136 177.420 177.300 -0.027 0.000 1.535 99 P CA 0.222 63.300 63.100 -0.037 0.000 0.820 99 P CB -0.420 31.263 31.700 -0.029 0.000 1.606 100 M N 1.346 120.928 119.600 -0.031 0.000 2.108 100 M HA 0.092 4.572 4.480 0.000 0.000 0.347 100 M C 1.061 177.347 176.300 -0.023 0.000 1.326 100 M CA -0.146 55.068 55.300 -0.144 0.000 1.126 100 M CB 0.827 33.175 32.600 -0.419 0.000 1.606 100 M HN -0.176 nan 8.290 nan 0.000 0.462 101 D N 1.556 121.896 120.400 -0.100 0.000 2.327 101 D HA 0.052 4.692 4.640 0.000 0.000 0.205 101 D C 0.072 176.346 176.300 -0.044 0.000 0.989 101 D CA 0.481 54.454 54.000 -0.045 0.000 0.873 101 D CB 0.318 41.065 40.800 -0.088 0.000 0.955 101 D HN 0.309 nan 8.370 nan 0.000 0.515 102 V N 0.259 120.067 119.914 -0.177 0.000 2.588 102 V HA 0.478 4.598 4.120 0.000 0.000 0.304 102 V C -1.370 174.622 176.094 -0.170 0.000 1.042 102 V CA -0.926 61.295 62.300 -0.131 0.000 0.877 102 V CB 1.883 33.524 31.823 -0.305 0.000 0.996 102 V HN 0.046 nan 8.190 nan 0.000 0.425 103 W N 1.600 122.857 121.300 -0.070 0.000 2.936 103 W HA 0.758 5.418 4.660 0.000 0.000 0.338 103 W C 0.506 177.049 176.519 0.040 0.000 1.121 103 W CA -0.433 56.895 57.345 -0.028 0.000 1.209 103 W CB 2.104 31.514 29.460 -0.083 0.000 1.420 103 W HN 0.797 nan 8.180 nan 0.000 0.516 104 G N 0.047 109.059 108.800 0.355 0.000 2.522 104 G HA2 0.470 4.430 3.960 0.000 0.000 0.304 104 G HA3 0.470 4.430 3.960 0.000 0.000 0.304 104 G C 0.577 175.739 174.900 0.436 0.000 1.210 104 G CA -0.072 45.209 45.100 0.303 0.000 0.960 104 G HN 0.576 nan 8.290 nan 0.000 0.497 105 K N -0.992 119.590 120.400 0.304 0.000 2.432 105 K HA 0.488 4.808 4.320 0.000 0.000 0.196 105 K C 1.347 178.074 176.600 0.211 0.000 1.038 105 K CA 1.222 57.680 56.287 0.285 0.000 0.986 105 K CB -0.806 31.790 32.500 0.161 0.000 0.782 105 K HN 2.568 nan 8.250 nan 0.000 0.485 106 G N -1.489 107.371 108.800 0.100 0.000 2.705 106 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 106 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 106 G C -0.239 174.617 174.900 -0.074 0.000 1.285 106 G CA -0.109 44.831 45.100 -0.266 0.000 0.800 106 G HN 0.796 nan 8.290 nan 0.000 0.611 107 T N 0.130 114.681 114.554 -0.006 0.000 2.841 107 T HA 0.679 5.029 4.350 0.000 0.000 0.285 107 T C 0.379 175.118 174.700 0.064 0.000 0.991 107 T CA 0.666 62.801 62.100 0.059 0.000 0.966 107 T CB 1.335 70.272 68.868 0.116 0.000 0.962 107 T HN 1.552 nan 8.240 nan 0.000 0.438 108 T N 3.797 118.377 114.554 0.042 0.000 2.806 108 T HA 0.577 4.927 4.350 0.000 0.000 0.290 108 T C -0.562 174.190 174.700 0.088 0.000 0.966 108 T CA -0.464 61.672 62.100 0.060 0.000 1.060 108 T CB 0.257 69.140 68.868 0.025 0.000 0.927 108 T HN 0.372 nan 8.240 nan 0.000 0.485 109 V N 6.034 126.036 119.914 0.146 0.000 2.357 109 V HA 0.398 4.519 4.120 0.000 0.000 0.284 109 V C 0.326 176.476 176.094 0.095 0.000 1.018 109 V CA -0.727 61.640 62.300 0.112 0.000 0.841 109 V CB 1.610 33.512 31.823 0.132 0.000 0.991 109 V HN 1.059 nan 8.190 nan 0.000 0.437 110 T N 4.580 119.168 114.554 0.057 0.000 2.821 110 T HA 0.347 4.697 4.350 0.000 0.000 0.307 110 T C -0.088 174.631 174.700 0.032 0.000 1.034 110 T CA -0.331 61.801 62.100 0.052 0.000 0.953 110 T CB 1.071 69.975 68.868 0.060 0.000 0.968 110 T HN 0.312 nan 8.240 nan 0.000 0.462 111 V N 3.657 123.586 119.914 0.024 0.000 2.322 111 V HA 0.519 4.639 4.120 0.000 0.000 0.258 111 V C 0.392 176.474 176.094 -0.019 0.000 1.074 111 V CA -0.302 61.997 62.300 -0.001 0.000 0.909 111 V CB 0.314 32.136 31.823 -0.003 0.000 1.090 111 V HN 0.874 nan 8.190 nan 0.000 0.486 112 S N 2.758 118.440 115.700 -0.030 0.000 2.614 112 S HA 0.422 4.892 4.470 0.000 0.000 0.275 112 S C 0.765 175.307 174.600 -0.096 0.000 1.161 112 S CA 0.088 58.245 58.200 -0.073 0.000 0.969 112 S CB 2.067 65.251 63.200 -0.026 0.000 1.059 112 S HN 0.809 nan 8.310 nan 0.000 0.482 113 S N 3.755 119.366 115.700 -0.148 0.000 2.492 113 S HA 0.399 4.869 4.470 0.000 0.000 0.218 113 S C 1.047 175.520 174.600 -0.211 0.000 1.016 113 S CA 0.369 58.490 58.200 -0.133 0.000 0.916 113 S CB -0.466 62.667 63.200 -0.111 0.000 0.791 113 S HN 1.439 nan 8.310 nan 0.000 0.513 114 A N 1.996 124.575 122.820 -0.403 0.000 2.610 114 A HA 0.320 4.640 4.320 0.000 0.000 0.250 114 A C 0.513 177.746 177.584 -0.584 0.000 0.978 114 A CA 0.657 52.236 52.037 -0.763 0.000 0.827 114 A CB -0.400 17.629 19.000 -1.617 0.000 0.867 114 A HN 0.540 nan 8.150 nan 0.000 0.495 115 S N 1.175 116.689 115.700 -0.310 0.000 2.739 115 S HA 0.670 5.140 4.470 0.000 0.000 0.306 115 S C 0.436 175.154 174.600 0.195 0.000 1.115 115 S CA -0.138 58.064 58.200 0.004 0.000 0.985 115 S CB 0.839 64.038 63.200 -0.002 0.000 1.133 115 S HN 0.918 nan 8.310 nan 0.000 0.541 116 T N 3.681 118.399 114.554 0.274 0.000 2.934 116 T HA 0.218 4.568 4.350 0.000 0.000 0.306 116 T C -0.543 174.319 174.700 0.270 0.000 1.042 116 T CA 0.222 62.519 62.100 0.327 0.000 1.145 116 T CB -0.034 68.965 68.868 0.217 0.000 0.982 116 T HN 0.393 nan 8.240 nan 0.000 0.544 117 K N 1.815 122.416 120.400 0.334 0.000 2.535 117 K HA 0.425 4.745 4.320 0.000 0.000 0.250 117 K C 0.196 176.916 176.600 0.199 0.000 0.948 117 K CA -0.699 55.723 56.287 0.225 0.000 0.796 117 K CB 2.584 35.198 32.500 0.190 0.000 1.216 117 K HN 0.757 nan 8.250 nan 0.000 0.432 118 G N 3.096 111.978 108.800 0.137 0.000 2.539 118 G HA2 0.360 4.320 3.960 0.000 0.000 0.258 118 G HA3 0.360 4.320 3.960 0.000 0.000 0.258 118 G C -2.262 172.625 174.900 -0.021 0.000 1.202 118 G CA -0.741 44.398 45.100 0.066 0.000 0.851 118 G HN 0.232 nan 8.290 nan 0.000 0.556 119 P HA 0.263 nan 4.420 nan 0.000 0.276 119 P C -0.460 176.798 177.300 -0.071 0.000 1.252 119 P CA -0.430 62.650 63.100 -0.033 0.000 0.802 119 P CB 1.484 33.126 31.700 -0.098 0.000 1.035 120 S N -0.036 115.613 115.700 -0.084 0.000 2.442 120 S HA 0.387 4.857 4.470 0.000 0.000 0.297 120 S C -0.310 174.014 174.600 -0.460 0.000 1.131 120 S CA -0.555 57.474 58.200 -0.286 0.000 1.092 120 S CB 0.309 63.404 63.200 -0.176 0.000 0.998 120 S HN 0.156 nan 8.310 nan 0.000 0.478 121 V N 5.435 124.988 119.914 -0.602 0.000 2.370 121 V HA 0.570 4.690 4.120 0.000 0.000 0.283 121 V C -0.992 174.711 176.094 -0.651 0.000 1.023 121 V CA -0.552 61.475 62.300 -0.455 0.000 0.857 121 V CB 0.597 32.275 31.823 -0.241 0.000 0.985 121 V HN 0.724 nan 8.190 nan 0.000 0.443 122 F N 5.682 125.651 119.950 0.032 0.000 2.532 122 F HA 0.653 5.181 4.527 0.000 0.000 0.321 122 F C -2.269 173.564 175.800 0.055 0.000 1.089 122 F CA -2.828 55.195 58.000 0.038 0.000 0.926 122 F CB 2.197 41.220 39.000 0.038 0.000 1.168 122 F HN 0.282 nan 8.300 nan 0.000 0.459 123 P HA 0.260 nan 4.420 nan 0.000 0.280 123 P C -0.886 176.524 177.300 0.183 0.000 1.244 123 P CA -0.186 63.028 63.100 0.191 0.000 0.784 123 P CB 1.259 33.055 31.700 0.159 0.000 0.913 124 L N 2.436 123.769 121.223 0.182 0.000 2.360 124 L HA 0.409 4.749 4.340 0.000 0.000 0.265 124 L C 0.989 177.928 176.870 0.114 0.000 1.066 124 L CA -0.889 54.032 54.840 0.135 0.000 0.929 124 L CB 0.401 42.540 42.059 0.134 0.000 1.306 124 L HN 0.390 nan 8.230 nan 0.000 0.434 125 A N 4.811 127.688 122.820 0.095 0.000 2.561 125 A HA 0.273 4.593 4.320 0.000 0.000 0.234 125 A C -1.937 175.676 177.584 0.048 0.000 1.055 125 A CA -0.742 51.342 52.037 0.078 0.000 0.756 125 A CB -0.564 18.476 19.000 0.068 0.000 0.986 125 A HN 0.438 nan 8.150 nan 0.000 0.505 126 P HA 0.237 nan 4.420 nan 0.000 0.261 126 P C -0.258 177.044 177.300 0.003 0.000 1.183 126 P CA 0.916 64.018 63.100 0.004 0.000 0.761 126 P CB 0.202 31.901 31.700 -0.002 0.000 0.785 127 S N 1.184 116.879 115.700 -0.009 0.000 2.552 127 S HA 0.572 5.043 4.470 0.000 0.000 0.314 127 S C 1.250 175.841 174.600 -0.015 0.000 1.099 127 S CA -0.117 58.079 58.200 -0.007 0.000 1.070 127 S CB 0.887 64.085 63.200 -0.004 0.000 0.998 127 S HN 0.381 nan 8.310 nan 0.000 0.474 128 S N 1.716 117.409 115.700 -0.011 0.000 2.470 128 S HA 0.255 4.725 4.470 0.000 0.000 0.225 128 S C 2.129 176.722 174.600 -0.011 0.000 1.006 128 S CA 1.436 59.628 58.200 -0.013 0.000 0.934 128 S CB -0.703 62.492 63.200 -0.008 0.000 0.778 128 S HN 1.233 nan 8.310 nan 0.000 0.517 129 K N 0.689 121.084 120.400 -0.008 0.000 2.107 129 K HA 0.099 4.419 4.320 0.000 0.000 0.211 129 K C 1.557 178.152 176.600 -0.008 0.000 1.049 129 K CA 2.061 58.344 56.287 -0.007 0.000 0.927 129 K CB -1.812 30.684 32.500 -0.006 0.000 0.714 129 K HN 0.970 nan 8.250 nan 0.000 0.452 134 S N -1.004 114.689 115.700 -0.012 0.000 2.623 134 S HA 0.937 5.407 4.470 0.000 0.000 0.287 134 S C 1.266 175.859 174.600 -0.011 0.000 1.123 134 S CA 0.136 58.331 58.200 -0.009 0.000 1.016 134 S CB -0.141 63.055 63.200 -0.008 0.000 1.233 134 S HN 2.563 nan 8.310 nan 0.000 0.512 135 G N -0.907 107.888 108.800 -0.008 0.000 2.564 135 G HA2 0.277 4.237 3.960 0.000 0.000 0.273 135 G HA3 0.277 4.237 3.960 0.000 0.000 0.273 135 G C 1.378 176.274 174.900 -0.006 0.000 1.242 135 G CA 1.382 46.477 45.100 -0.008 0.000 0.951 135 G HN 2.569 nan 8.290 nan 0.000 0.564 136 G N -3.307 105.489 108.800 -0.005 0.000 2.234 136 G HA2 0.355 4.316 3.960 0.000 0.000 0.260 136 G HA3 0.355 4.316 3.960 0.000 0.000 0.260 136 G C 1.175 176.069 174.900 -0.010 0.000 0.987 136 G CA 1.910 47.007 45.100 -0.005 0.000 0.625 136 G HN 2.941 nan 8.290 nan 0.000 0.532 137 T N -0.938 113.605 114.554 -0.018 0.000 2.912 137 T HA 1.027 5.377 4.350 0.000 0.000 0.288 137 T C -0.147 174.531 174.700 -0.037 0.000 1.030 137 T CA 0.278 62.359 62.100 -0.032 0.000 1.020 137 T CB 1.731 70.578 68.868 -0.035 0.000 1.056 137 T HN 1.869 nan 8.240 nan 0.000 0.480 138 A N 0.783 123.567 122.820 -0.060 0.000 2.414 138 A HA 0.905 5.225 4.320 0.000 0.000 0.306 138 A C -0.138 177.385 177.584 -0.101 0.000 1.054 138 A CA -0.295 51.703 52.037 -0.065 0.000 0.724 138 A CB 1.025 19.989 19.000 -0.060 0.000 1.267 138 A HN 1.721 nan 8.150 nan 0.000 0.418 139 A N 1.505 124.278 122.820 -0.078 0.000 2.276 139 A HA 0.714 5.034 4.320 0.000 0.000 0.316 139 A C -0.436 177.093 177.584 -0.092 0.000 1.229 139 A CA -0.346 51.637 52.037 -0.090 0.000 0.851 139 A CB -0.050 18.928 19.000 -0.036 0.000 1.165 139 A HN 1.877 nan 8.150 nan 0.000 0.513 140 L N 0.511 121.642 121.223 -0.154 0.000 2.350 140 L HA 1.082 5.422 4.340 0.000 0.000 0.260 140 L C 0.054 176.876 176.870 -0.079 0.000 1.015 140 L CA -0.202 54.580 54.840 -0.097 0.000 0.821 140 L CB 1.780 43.774 42.059 -0.107 0.000 1.370 140 L HN 0.918 nan 8.230 nan 0.000 0.416 141 G N -0.865 108.022 108.800 0.145 0.000 2.706 141 G HA2 0.602 4.562 3.960 0.000 0.000 0.307 141 G HA3 0.602 4.562 3.960 0.000 0.000 0.307 141 G C -1.943 173.254 174.900 0.495 0.000 1.307 141 G CA -0.572 44.754 45.100 0.377 0.000 0.790 141 G HN 0.778 nan 8.290 nan 0.000 0.503 142 c N -0.143 118.724 118.600 0.444 0.000 2.446 142 c HA 0.606 5.177 4.570 0.000 0.000 0.329 142 c C -0.467 173.744 174.090 0.201 0.000 1.166 142 c CA -0.575 55.898 56.329 0.241 0.000 1.341 142 c CB 0.387 42.931 42.510 0.057 0.000 1.970 142 c HN 0.732 nan 8.230 nan 0.000 0.452 143 L N 5.401 126.740 121.223 0.192 0.000 2.260 143 L HA 0.584 4.924 4.340 0.000 0.000 0.289 143 L C -0.366 176.603 176.870 0.166 0.000 1.057 143 L CA 0.391 55.352 54.840 0.203 0.000 0.811 143 L CB 0.910 43.123 42.059 0.257 0.000 1.184 143 L HN 0.514 nan 8.230 nan 0.000 0.429 144 V N 6.256 126.264 119.914 0.155 0.000 2.240 144 V HA 0.358 4.478 4.120 0.000 0.000 0.265 144 V C 0.428 176.665 176.094 0.238 0.000 1.073 144 V CA -0.648 61.728 62.300 0.127 0.000 0.857 144 V CB 0.185 32.056 31.823 0.081 0.000 1.114 144 V HN 0.678 nan 8.190 nan 0.000 0.469 145 K N 2.169 122.688 120.400 0.198 0.000 2.098 145 K HA 0.291 4.611 4.320 0.000 0.000 0.261 145 K C -0.187 176.519 176.600 0.176 0.000 0.987 145 K CA -0.593 55.819 56.287 0.208 0.000 0.916 145 K CB 0.746 33.416 32.500 0.284 0.000 1.039 145 K HN 0.628 nan 8.250 nan 0.000 0.455 146 D N 2.100 122.560 120.400 0.101 0.000 2.890 146 D HA -0.234 4.406 4.640 0.000 0.000 0.226 146 D C -0.906 175.453 176.300 0.098 0.000 1.207 146 D CA 1.178 55.210 54.000 0.055 0.000 0.764 146 D CB -1.222 39.619 40.800 0.067 0.000 0.948 146 D HN 0.401 nan 8.370 nan 0.000 0.404 147 Y N -1.887 118.450 120.300 0.062 0.000 2.509 147 Y HA 0.623 5.173 4.550 0.000 0.000 0.341 147 Y C 0.076 176.121 175.900 0.241 0.000 1.038 147 Y CA -1.542 56.546 58.100 -0.020 0.000 1.089 147 Y CB 0.829 39.072 38.460 -0.361 0.000 1.241 147 Y HN -0.083 nan 8.280 nan 0.000 0.468 148 F N 2.476 122.598 119.950 0.287 0.000 2.293 148 F HA 0.504 5.031 4.527 0.000 0.000 0.272 148 F C -2.087 173.987 175.800 0.457 0.000 1.053 148 F CA -0.900 57.297 58.000 0.327 0.000 1.152 148 F CB -0.708 38.409 39.000 0.195 0.000 1.119 148 F HN 0.381 nan 8.300 nan 0.000 0.564 149 P HA 0.057 nan 4.420 nan 0.000 0.271 149 P C 0.546 177.847 177.300 0.001 0.000 1.233 149 P CA 0.325 63.274 63.100 -0.253 0.000 0.764 149 P CB 0.620 32.246 31.700 -0.124 0.000 0.825 150 E N 3.791 123.824 120.200 -0.278 0.000 2.245 150 E HA -0.189 4.161 4.350 0.000 0.000 0.217 150 E C -1.002 175.546 176.600 -0.087 0.000 1.069 150 E CA 1.611 57.776 56.400 -0.393 0.000 0.877 150 E CB -1.615 27.757 29.700 -0.545 0.000 0.757 150 E HN 0.514 nan 8.360 nan 0.000 0.464 151 P HA 0.079 nan 4.420 nan 0.000 0.273 151 P C -0.728 176.528 177.300 -0.072 0.000 1.319 151 P CA 0.249 63.302 63.100 -0.078 0.000 0.885 151 P CB 0.784 32.426 31.700 -0.097 0.000 1.015 152 V N 4.564 124.392 119.914 -0.143 0.000 2.459 152 V HA 0.353 4.474 4.120 0.000 0.000 0.295 152 V C 0.334 176.343 176.094 -0.141 0.000 1.029 152 V CA -0.089 62.062 62.300 -0.248 0.000 0.874 152 V CB 2.206 33.614 31.823 -0.692 0.000 0.985 152 V HN 0.433 nan 8.190 nan 0.000 0.438 153 T N 4.819 119.302 114.554 -0.119 0.000 2.779 153 T HA 0.697 5.047 4.350 0.000 0.000 0.280 153 T C -0.336 174.307 174.700 -0.095 0.000 0.987 153 T CA -0.266 61.784 62.100 -0.083 0.000 0.966 153 T CB 1.545 70.370 68.868 -0.073 0.000 0.933 153 T HN 0.383 nan 8.240 nan 0.000 0.442 163 S N -0.706 115.020 115.700 0.042 0.000 3.490 163 S HA -0.128 4.342 4.470 0.000 0.000 0.301 163 S C 1.264 175.879 174.600 0.026 0.000 1.233 163 S CA 1.768 59.976 58.200 0.014 0.000 0.914 163 S CB -1.444 61.758 63.200 0.003 0.000 1.047 163 S HN 1.161 nan 8.310 nan 0.000 0.602 164 G N -0.283 108.550 108.800 0.055 0.000 2.213 164 G HA2 -0.044 3.916 3.960 0.000 0.000 0.226 164 G HA3 -0.044 3.916 3.960 0.000 0.000 0.226 164 G C 0.818 175.755 174.900 0.062 0.000 0.992 164 G CA 0.805 45.938 45.100 0.055 0.000 0.632 164 G HN 1.718 nan 8.290 nan 0.000 0.511 165 A N -0.812 122.049 122.820 0.067 0.000 2.172 165 A HA 0.532 4.852 4.320 0.000 0.000 0.216 165 A C 1.067 178.700 177.584 0.081 0.000 1.154 165 A CA 1.726 53.799 52.037 0.061 0.000 0.701 165 A CB 0.021 19.052 19.000 0.052 0.000 0.789 165 A HN 1.379 nan 8.150 nan 0.000 0.465 166 L N 0.160 121.456 121.223 0.121 0.000 2.377 166 L HA 0.501 4.841 4.340 0.000 0.000 0.270 166 L C 0.665 177.598 176.870 0.105 0.000 0.991 166 L CA 0.735 55.651 54.840 0.126 0.000 0.851 166 L CB 1.557 43.740 42.059 0.206 0.000 1.218 166 L HN 0.221 nan 8.230 nan 0.000 0.420 167 T N -1.519 113.057 114.554 0.037 0.000 2.980 167 T HA 0.224 4.574 4.350 0.000 0.000 0.252 167 T C 0.654 175.318 174.700 -0.061 0.000 0.962 167 T CA 0.111 62.212 62.100 0.003 0.000 0.932 167 T CB -0.022 68.849 68.868 0.005 0.000 1.188 167 T HN 0.404 nan 8.240 nan 0.000 0.500 168 S N 1.800 117.464 115.700 -0.060 0.000 2.455 168 S HA 0.599 5.069 4.470 0.000 0.000 0.278 168 S C 0.805 175.326 174.600 -0.132 0.000 1.216 168 S CA 0.321 58.469 58.200 -0.086 0.000 1.055 168 S CB 0.014 63.184 63.200 -0.049 0.000 0.939 168 S HN 1.133 nan 8.310 nan 0.000 0.494 172 H N 1.244 120.270 119.070 -0.073 0.000 3.177 172 H HA 0.533 5.089 4.556 0.000 0.000 0.314 172 H C -0.478 174.786 175.328 -0.106 0.000 1.059 172 H CA -0.367 55.583 56.048 -0.164 0.000 1.515 172 H CB 1.797 31.387 29.762 -0.287 0.000 1.672 172 H HN 0.574 nan 8.280 nan 0.000 0.514 173 T N 4.226 118.804 114.554 0.040 0.000 2.733 173 T HA 0.221 4.572 4.350 0.000 0.000 0.294 173 T C 0.024 174.750 174.700 0.043 0.000 0.956 173 T CA -0.486 61.694 62.100 0.134 0.000 0.987 173 T CB -0.034 68.917 68.868 0.139 0.000 0.920 173 T HN 0.209 nan 8.240 nan 0.000 0.470 174 F N 4.074 124.101 119.950 0.129 0.000 2.418 174 F HA 0.348 4.875 4.527 0.000 0.000 0.341 174 F C -1.519 174.340 175.800 0.098 0.000 1.120 174 F CA -2.176 55.885 58.000 0.102 0.000 1.232 174 F CB -0.040 39.014 39.000 0.090 0.000 1.175 174 F HN 0.360 nan 8.300 nan 0.000 0.569 175 P HA 0.157 nan 4.420 nan 0.000 0.269 175 P C -0.959 176.466 177.300 0.207 0.000 1.215 175 P CA -0.358 62.850 63.100 0.180 0.000 0.780 175 P CB 0.425 32.210 31.700 0.142 0.000 0.898 176 A N 2.263 125.196 122.820 0.188 0.000 2.407 176 A HA 0.293 4.613 4.320 0.000 0.000 0.248 176 A C -0.068 177.646 177.584 0.218 0.000 1.082 176 A CA -0.311 51.860 52.037 0.223 0.000 0.785 176 A CB 0.129 19.266 19.000 0.228 0.000 1.020 176 A HN 0.445 nan 8.150 nan 0.000 0.489 177 V N 3.284 123.306 119.914 0.181 0.000 2.439 177 V HA 0.469 4.590 4.120 0.000 0.000 0.282 177 V C -0.500 175.640 176.094 0.077 0.000 1.039 177 V CA -0.629 61.740 62.300 0.116 0.000 0.913 177 V CB 1.193 33.051 31.823 0.057 0.000 0.983 177 V HN 0.836 nan 8.190 nan 0.000 0.460 178 L N 7.279 128.494 121.223 -0.013 0.000 2.259 178 L HA 0.479 4.819 4.340 0.000 0.000 0.288 178 L C 0.231 176.993 176.870 -0.179 0.000 1.051 178 L CA 0.438 55.096 54.840 -0.303 0.000 0.824 178 L CB 1.045 42.922 42.059 -0.304 0.000 1.206 178 L HN 0.764 nan 8.230 nan 0.000 0.429 179 Q N 2.182 121.869 119.800 -0.188 0.000 2.382 179 Q HA 0.367 4.707 4.340 0.000 0.000 0.229 179 Q C 0.118 176.059 176.000 -0.099 0.000 1.006 179 Q CA -0.450 55.289 55.803 -0.107 0.000 0.916 179 Q CB 0.912 29.598 28.738 -0.088 0.000 1.235 179 Q HN 0.747 nan 8.270 nan 0.000 0.512 183 G N 1.698 110.427 108.800 -0.118 0.000 2.176 183 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 183 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 183 G C -0.059 174.765 174.900 -0.127 0.000 0.979 183 G CA 0.405 45.425 45.100 -0.133 0.000 0.641 183 G HN 0.787 nan 8.290 nan 0.000 0.530 184 L N -0.505 120.634 121.223 -0.139 0.000 2.387 184 L HA 0.737 5.077 4.340 0.000 0.000 0.266 184 L C 0.549 177.223 176.870 -0.327 0.000 1.059 184 L CA -1.457 53.324 54.840 -0.099 0.000 0.801 184 L CB 0.672 42.714 42.059 -0.029 0.000 1.223 184 L HN 0.068 nan 8.230 nan 0.000 0.456 185 Y N -0.622 119.495 120.300 -0.306 0.000 2.453 185 Y HA 0.532 5.082 4.550 0.000 0.000 0.326 185 Y C 0.176 175.736 175.900 -0.567 0.000 1.186 185 Y CA -0.448 57.340 58.100 -0.521 0.000 1.200 185 Y CB 2.022 39.937 38.460 -0.909 0.000 1.247 185 Y HN 0.425 nan 8.280 nan 0.000 0.482 186 S N 2.006 117.645 115.700 -0.102 0.000 2.546 186 S HA 0.691 5.161 4.470 0.000 0.000 0.272 186 S C -1.747 172.962 174.600 0.182 0.000 1.140 186 S CA -0.750 57.490 58.200 0.066 0.000 0.920 186 S CB 1.443 64.683 63.200 0.067 0.000 1.083 186 S HN 0.528 nan 8.310 nan 0.000 0.476 187 L N -0.149 121.245 121.223 0.286 0.000 2.359 187 L HA 1.005 5.345 4.340 0.000 0.000 0.256 187 L C -0.608 176.397 176.870 0.224 0.000 1.026 187 L CA -0.483 54.514 54.840 0.261 0.000 0.828 187 L CB 1.582 43.823 42.059 0.303 0.000 1.406 187 L HN 0.452 nan 8.230 nan 0.000 0.413 188 S N 0.192 116.033 115.700 0.235 0.000 2.526 188 S HA 0.791 5.261 4.470 0.000 0.000 0.293 188 S C -0.982 173.849 174.600 0.385 0.000 1.092 188 S CA -0.595 57.749 58.200 0.241 0.000 0.980 188 S CB 1.623 64.887 63.200 0.107 0.000 1.048 188 S HN 0.875 nan 8.310 nan 0.000 0.483 189 S N 2.122 118.053 115.700 0.384 0.000 2.561 189 S HA 0.736 5.206 4.470 0.000 0.000 0.303 189 S C -0.698 174.219 174.600 0.528 0.000 1.110 189 S CA -0.606 57.880 58.200 0.477 0.000 1.034 189 S CB 0.383 63.864 63.200 0.469 0.000 1.010 189 S HN 0.718 nan 8.310 nan 0.000 0.482 190 V N 2.514 122.657 119.914 0.382 0.000 2.864 190 V HA 0.982 5.102 4.120 0.000 0.000 0.314 190 V C -0.535 175.451 176.094 -0.179 0.000 1.073 190 V CA -0.758 61.624 62.300 0.137 0.000 0.956 190 V CB 1.504 33.451 31.823 0.206 0.000 1.023 190 V HN 0.672 nan 8.190 nan 0.000 0.435 191 V N 2.418 122.048 119.914 -0.474 0.000 2.841 191 V HA 0.773 4.893 4.120 0.000 0.000 0.310 191 V C -0.069 175.789 176.094 -0.393 0.000 1.090 191 V CA 0.329 62.283 62.300 -0.577 0.000 0.930 191 V CB 2.758 33.942 31.823 -1.064 0.000 1.014 191 V HN 1.325 nan 8.190 nan 0.000 0.425 192 T N 3.752 118.147 114.554 -0.264 0.000 2.756 192 T HA 0.728 5.078 4.350 0.000 0.000 0.290 192 T C -0.465 174.102 174.700 -0.222 0.000 0.985 192 T CA -0.451 61.535 62.100 -0.191 0.000 0.955 192 T CB 1.052 69.871 68.868 -0.082 0.000 0.930 192 T HN 1.216 nan 8.240 nan 0.000 0.451 193 V N 0.091 119.852 119.914 -0.255 0.000 2.960 193 V HA 0.869 4.989 4.120 0.000 0.000 0.315 193 V C -2.896 173.133 176.094 -0.108 0.000 1.087 193 V CA -3.215 58.946 62.300 -0.232 0.000 0.982 193 V CB 1.822 33.322 31.823 -0.538 0.000 1.039 193 V HN 0.673 nan 8.190 nan 0.000 0.437 194 P HA 0.258 nan 4.420 nan 0.000 0.271 194 P C 0.620 177.928 177.300 0.014 0.000 1.216 194 P CA 0.077 63.175 63.100 -0.002 0.000 0.771 194 P CB 1.362 33.074 31.700 0.021 0.000 0.864 195 S N 1.540 117.243 115.700 0.006 0.000 2.442 195 S HA -0.123 4.347 4.470 0.000 0.000 0.236 195 S C 1.773 176.394 174.600 0.035 0.000 1.007 195 S CA 1.501 59.711 58.200 0.016 0.000 0.965 195 S CB -0.686 62.518 63.200 0.006 0.000 0.773 195 S HN 0.595 nan 8.310 nan 0.000 0.504 196 S N 2.231 117.952 115.700 0.035 0.000 2.402 196 S HA -0.105 4.365 4.470 0.000 0.000 0.229 196 S C 2.151 176.782 174.600 0.052 0.000 1.021 196 S CA 1.078 59.300 58.200 0.036 0.000 0.974 196 S CB -0.543 62.674 63.200 0.028 0.000 0.800 196 S HN 0.744 nan 8.310 nan 0.000 0.484 197 S N 2.130 117.879 115.700 0.082 0.000 2.436 197 S HA 0.056 4.526 4.470 0.000 0.000 0.228 197 S C 1.744 176.428 174.600 0.140 0.000 1.014 197 S CA 0.236 58.505 58.200 0.116 0.000 0.950 197 S CB -0.579 62.741 63.200 0.200 0.000 0.784 197 S HN 0.197 nan 8.310 nan 0.000 0.504 198 L N 2.395 123.710 121.223 0.154 0.000 2.064 198 L HA -0.093 4.247 4.340 0.000 0.000 0.216 198 L C 2.607 179.539 176.870 0.103 0.000 1.077 198 L CA 2.013 56.949 54.840 0.159 0.000 0.766 198 L CB -1.864 40.260 42.059 0.108 0.000 0.890 198 L HN 0.587 nan 8.230 nan 0.000 0.435 199 G N -2.357 106.481 108.800 0.064 0.000 2.777 199 G HA2 0.021 3.981 3.960 0.000 0.000 0.211 199 G HA3 0.021 3.981 3.960 0.000 0.000 0.211 199 G C 0.746 175.659 174.900 0.021 0.000 1.149 199 G CA 0.764 45.888 45.100 0.040 0.000 0.785 199 G HN 0.486 nan 8.290 nan 0.000 0.536 206 Y N 1.982 122.357 120.300 0.125 0.000 2.341 206 Y HA 0.784 5.334 4.550 0.000 0.000 0.338 206 Y C 0.093 176.147 175.900 0.258 0.000 0.965 206 Y CA -1.380 56.852 58.100 0.220 0.000 1.108 206 Y CB 1.694 40.287 38.460 0.222 0.000 1.180 206 Y HN 0.719 nan 8.280 nan 0.000 0.458 207 I N 3.841 124.634 120.570 0.371 0.000 2.499 207 I HA 0.367 4.537 4.170 0.000 0.000 0.288 207 I C -0.713 175.332 176.117 -0.120 0.000 1.048 207 I CA -0.771 60.601 61.300 0.120 0.000 1.062 207 I CB 1.322 39.344 38.000 0.037 0.000 1.238 207 I HN 0.693 nan 8.210 nan 0.000 0.426 208 c N 2.876 121.123 118.600 -0.589 0.000 2.388 208 c HA 0.608 5.178 4.570 0.000 0.000 0.362 208 c C -0.124 173.638 174.090 -0.547 0.000 1.266 208 c CA -0.780 54.857 56.329 -1.153 0.000 2.028 208 c CB -0.294 41.180 42.510 -1.726 0.000 2.440 208 c HN 0.821 nan 8.230 nan 0.000 0.547 209 N N 1.901 120.332 118.700 -0.447 0.000 2.546 209 N HA 0.442 5.182 4.740 0.000 0.000 0.238 209 N C -0.703 174.665 175.510 -0.236 0.000 0.984 209 N CA -0.395 52.504 53.050 -0.252 0.000 0.935 209 N CB 1.736 40.125 38.487 -0.162 0.000 1.122 209 N HN 0.798 nan 8.380 nan 0.000 0.510 210 V N 2.417 122.205 119.914 -0.208 0.000 2.407 210 V HA 0.460 4.580 4.120 0.000 0.000 0.278 210 V C -0.731 175.286 176.094 -0.129 0.000 1.037 210 V CA -0.385 61.810 62.300 -0.176 0.000 0.900 210 V CB 1.108 32.822 31.823 -0.182 0.000 0.983 210 V HN 0.677 nan 8.190 nan 0.000 0.459 211 N N 4.722 123.354 118.700 -0.114 0.000 2.399 211 N HA 0.338 5.078 4.740 0.000 0.000 0.284 211 N C -1.305 174.171 175.510 -0.058 0.000 1.025 211 N CA -0.391 52.611 53.050 -0.080 0.000 0.885 211 N CB 1.331 39.771 38.487 -0.078 0.000 1.339 211 N HN 0.963 nan 8.380 nan 0.000 0.487 212 H N 4.521 123.497 119.070 -0.157 0.000 2.539 212 H HA 0.202 4.758 4.556 0.000 0.000 0.247 212 H C 0.549 175.816 175.328 -0.102 0.000 1.363 212 H CA -0.332 55.614 56.048 -0.169 0.000 1.371 212 H CB 0.659 30.307 29.762 -0.190 0.000 1.438 212 H HN 0.507 nan 8.280 nan 0.000 0.523 213 K N 1.915 122.172 120.400 -0.239 0.000 2.089 213 K HA -0.123 4.197 4.320 0.000 0.000 0.210 213 K C -1.002 175.429 176.600 -0.282 0.000 1.048 213 K CA 1.274 57.435 56.287 -0.210 0.000 0.926 213 K CB -0.855 31.554 32.500 -0.151 0.000 0.714 213 K HN 0.506 nan 8.250 nan 0.000 0.448 214 P HA -0.113 nan 4.420 nan 0.000 0.219 214 P C 1.165 178.334 177.300 -0.219 0.000 1.146 214 P CA 1.451 64.338 63.100 -0.356 0.000 0.808 214 P CB 0.054 31.506 31.700 -0.414 0.000 0.779 215 S N -2.894 112.674 115.700 -0.219 0.000 2.559 215 S HA 0.094 4.564 4.470 0.000 0.000 0.226 215 S C 0.565 175.176 174.600 0.017 0.000 1.000 215 S CA -0.381 57.839 58.200 0.033 0.000 0.948 215 S CB -0.911 62.450 63.200 0.269 0.000 0.870 215 S HN 0.035 nan 8.310 nan 0.000 0.497 216 N N 1.145 119.819 118.700 -0.042 0.000 2.735 216 N HA -0.120 4.620 4.740 0.000 0.000 0.248 216 N C -1.031 174.475 175.510 -0.007 0.000 1.083 216 N CA 1.262 54.293 53.050 -0.032 0.000 0.703 216 N CB -2.313 36.159 38.487 -0.025 0.000 1.005 216 N HN 0.511 nan 8.380 nan 0.000 0.550 217 T N 1.139 115.704 114.554 0.018 0.000 2.795 217 T HA 0.449 4.799 4.350 0.000 0.000 0.282 217 T C 0.474 175.168 174.700 -0.009 0.000 0.980 217 T CA -0.437 61.674 62.100 0.019 0.000 1.012 217 T CB 2.015 70.916 68.868 0.055 0.000 0.936 217 T HN 0.043 nan 8.240 nan 0.000 0.457 218 K N 2.217 122.599 120.400 -0.030 0.000 2.426 218 K HA 0.669 4.989 4.320 0.000 0.000 0.254 218 K C -1.351 175.212 176.600 -0.063 0.000 0.936 218 K CA -0.821 55.435 56.287 -0.051 0.000 0.801 218 K CB 2.310 34.780 32.500 -0.049 0.000 1.139 218 K HN 0.289 nan 8.250 nan 0.000 0.424 219 V N 2.587 122.449 119.914 -0.086 0.000 2.483 219 V HA 0.239 4.359 4.120 0.000 0.000 0.297 219 V C -1.174 174.849 176.094 -0.118 0.000 1.027 219 V CA -0.953 61.288 62.300 -0.099 0.000 0.855 219 V CB 1.858 33.611 31.823 -0.117 0.000 0.995 219 V HN 0.690 nan 8.190 nan 0.000 0.424 220 D N 3.670 124.009 120.400 -0.101 0.000 2.460 220 D HA 0.429 5.069 4.640 0.000 0.000 0.232 220 D C -0.299 175.946 176.300 -0.092 0.000 1.079 220 D CA -0.423 53.513 54.000 -0.107 0.000 0.864 220 D CB 1.788 42.541 40.800 -0.078 0.000 1.048 220 D HN 0.333 nan 8.370 nan 0.000 0.523 221 K N 1.808 122.138 120.400 -0.116 0.000 2.265 221 K HA 0.311 4.631 4.320 0.000 0.000 0.267 221 K C 0.028 176.614 176.600 -0.024 0.000 0.994 221 K CA -0.733 55.513 56.287 -0.069 0.000 0.860 221 K CB 1.337 33.790 32.500 -0.078 0.000 1.099 221 K HN 0.149 nan 8.250 nan 0.000 0.448 226 E N 4.810 125.099 120.200 0.149 0.000 2.263 226 E HA 0.806 5.156 4.350 0.000 0.000 0.264 226 E C -2.958 173.703 176.600 0.102 0.000 0.923 226 E CA -2.399 54.075 56.400 0.124 0.000 0.802 226 E CB 2.502 32.257 29.700 0.092 0.000 1.228 226 E HN 0.387 nan 8.360 nan 0.000 0.417 227 P HA 0.041 nan 4.420 nan 0.000 0.271 227 P C -0.627 176.705 177.300 0.054 0.000 1.216 227 P CA -0.182 62.958 63.100 0.066 0.000 0.771 227 P CB 0.543 32.279 31.700 0.060 0.000 0.864 228 K N 0.000 120.427 120.400 0.046 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.310 56.287 0.038 0.000 0.838 228 K CB 0.000 32.521 32.500 0.035 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543