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_B 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 RXXVEPKXXX S 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 0.000 176.673 176.600 0.122 0.000 1.382 2 E CA 0.000 56.487 56.400 0.145 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 Q N 1.550 121.461 119.800 0.185 0.000 2.423 3 Q HA 0.687 5.027 4.340 0.000 0.000 0.278 3 Q C -1.048 175.049 176.000 0.162 0.000 1.097 3 Q CA -1.018 54.864 55.803 0.132 0.000 0.809 3 Q CB 2.829 31.617 28.738 0.084 0.000 1.391 3 Q HN 0.478 nan 8.270 nan 0.000 0.428 4 L N 1.779 123.072 121.223 0.117 0.000 2.441 4 L HA 0.530 4.870 4.340 0.000 0.000 0.270 4 L C -0.893 176.021 176.870 0.073 0.000 0.973 4 L CA -1.032 53.862 54.840 0.091 0.000 0.842 4 L CB 1.987 44.096 42.059 0.084 0.000 1.239 4 L HN 0.389 nan 8.230 nan 0.000 0.406 5 V N -0.272 119.665 119.914 0.039 0.000 2.350 5 V HA 0.561 4.681 4.120 0.000 0.000 0.285 5 V C -0.328 175.800 176.094 0.056 0.000 1.014 5 V CA -0.684 61.645 62.300 0.048 0.000 0.831 5 V CB 1.240 33.083 31.823 0.033 0.000 1.000 5 V HN 0.667 nan 8.190 nan 0.000 0.433 6 E N 3.590 123.851 120.200 0.100 0.000 2.313 6 E HA 0.742 5.092 4.350 0.000 0.000 0.272 6 E C 0.271 176.942 176.600 0.119 0.000 1.038 6 E CA -0.058 56.435 56.400 0.155 0.000 0.863 6 E CB 1.596 31.439 29.700 0.239 0.000 1.060 6 E HN 1.100 nan 8.360 nan 0.000 0.402 7 S N -0.098 115.679 115.700 0.128 0.000 2.625 7 S HA 0.749 5.219 4.470 0.000 0.000 0.271 7 S C 0.643 175.289 174.600 0.076 0.000 1.161 7 S CA -0.389 57.862 58.200 0.085 0.000 0.820 7 S CB 1.567 64.806 63.200 0.065 0.000 1.137 7 S HN 0.946 nan 8.310 nan 0.000 0.470 8 G N -0.297 108.530 108.800 0.046 0.000 2.232 8 G HA2 0.002 3.962 3.960 0.000 0.000 0.226 8 G HA3 0.002 3.962 3.960 0.000 0.000 0.226 8 G C 0.717 175.615 174.900 -0.003 0.000 0.996 8 G CA 0.167 45.279 45.100 0.019 0.000 0.626 8 G HN 1.620 nan 8.290 nan 0.000 0.509 9 G N -0.100 108.706 108.800 0.010 0.000 2.636 9 G HA2 0.713 4.673 3.960 0.000 0.000 0.246 9 G HA3 0.713 4.673 3.960 0.000 0.000 0.246 9 G C 0.664 175.578 174.900 0.024 0.000 1.216 9 G CA 1.194 46.301 45.100 0.013 0.000 0.854 9 G HN 1.812 nan 8.290 nan 0.000 0.572 10 G N -2.007 106.814 108.800 0.034 0.000 2.368 10 G HA2 0.386 4.346 3.960 0.000 0.000 0.269 10 G HA3 0.386 4.346 3.960 0.000 0.000 0.269 10 G C -1.378 173.559 174.900 0.062 0.000 1.291 10 G CA -0.133 44.994 45.100 0.045 0.000 0.903 10 G HN 1.146 nan 8.290 nan 0.000 0.483 11 V N 1.232 121.192 119.914 0.077 0.000 2.406 11 V HA 0.577 4.697 4.120 0.000 0.000 0.272 11 V C 0.616 176.763 176.094 0.088 0.000 1.043 11 V CA -0.145 62.224 62.300 0.115 0.000 0.915 11 V CB 0.404 32.331 31.823 0.174 0.000 0.988 11 V HN 1.355 nan 8.190 nan 0.000 0.466 12 V N 2.491 122.448 119.914 0.072 0.000 2.962 12 V HA 0.680 4.800 4.120 0.000 0.000 0.313 12 V C -0.683 175.429 176.094 0.030 0.000 1.099 12 V CA -1.114 61.209 62.300 0.037 0.000 0.971 12 V CB 1.868 33.695 31.823 0.007 0.000 1.028 12 V HN 0.714 nan 8.190 nan 0.000 0.430 13 Q N 3.552 123.358 119.800 0.010 0.000 2.259 13 Q HA 0.495 4.835 4.340 0.000 0.000 0.249 13 Q C -2.452 173.537 176.000 -0.018 0.000 0.914 13 Q CA -1.431 54.366 55.803 -0.009 0.000 0.904 13 Q CB 1.143 29.872 28.738 -0.016 0.000 1.213 13 Q HN 0.673 nan 8.270 nan 0.000 0.428 14 P HA 0.028 nan 4.420 nan 0.000 0.269 14 P C 0.304 177.588 177.300 -0.026 0.000 1.209 14 P CA 0.541 63.626 63.100 -0.025 0.000 0.776 14 P CB 0.758 32.441 31.700 -0.030 0.000 0.876 15 G N 0.844 109.628 108.800 -0.026 0.000 2.176 15 G HA2 -0.152 3.808 3.960 0.000 0.000 0.253 15 G HA3 -0.152 3.808 3.960 0.000 0.000 0.253 15 G C 0.499 175.382 174.900 -0.029 0.000 0.979 15 G CA -0.029 45.055 45.100 -0.026 0.000 0.641 15 G HN 0.919 nan 8.290 nan 0.000 0.530 16 G N -0.415 108.367 108.800 -0.030 0.000 2.502 16 G HA2 0.610 4.570 3.960 0.000 0.000 0.305 16 G HA3 0.610 4.570 3.960 0.000 0.000 0.305 16 G C 0.033 174.908 174.900 -0.043 0.000 1.190 16 G CA 0.582 45.662 45.100 -0.033 0.000 0.933 16 G HN 0.709 nan 8.290 nan 0.000 0.503 17 S N -1.152 114.520 115.700 -0.047 0.000 2.617 17 S HA 0.646 5.116 4.470 0.000 0.000 0.283 17 S C -0.769 173.790 174.600 -0.069 0.000 1.189 17 S CA -0.331 57.833 58.200 -0.061 0.000 1.036 17 S CB 1.465 64.631 63.200 -0.057 0.000 1.014 17 S HN 0.609 nan 8.310 nan 0.000 0.522 18 L N 2.402 123.568 121.223 -0.095 0.000 2.526 18 L HA 0.574 4.914 4.340 0.000 0.000 0.263 18 L C -0.970 175.817 176.870 -0.138 0.000 0.943 18 L CA -0.387 54.387 54.840 -0.110 0.000 0.859 18 L CB 1.784 43.766 42.059 -0.127 0.000 1.313 18 L HN 0.680 nan 8.230 nan 0.000 0.406 19 R N 5.087 125.523 120.500 -0.107 0.000 2.343 19 R HA 0.739 5.079 4.340 0.000 0.000 0.320 19 R C -1.651 174.609 176.300 -0.066 0.000 0.956 19 R CA -0.553 55.493 56.100 -0.091 0.000 0.836 19 R CB 0.942 31.206 30.300 -0.060 0.000 1.151 19 R HN 0.765 nan 8.270 nan 0.000 0.450 20 L N 2.831 123.979 121.223 -0.126 0.000 2.343 20 L HA 0.518 4.858 4.340 0.000 0.000 0.275 20 L C -0.199 176.764 176.870 0.155 0.000 1.056 20 L CA -0.707 54.073 54.840 -0.101 0.000 0.804 20 L CB 2.003 43.799 42.059 -0.439 0.000 1.203 20 L HN 0.704 nan 8.230 nan 0.000 0.440 21 S N 0.383 116.226 115.700 0.238 0.000 2.599 21 S HA 0.589 5.059 4.470 0.000 0.000 0.294 21 S C -1.243 173.501 174.600 0.240 0.000 1.094 21 S CA -0.627 57.710 58.200 0.228 0.000 0.931 21 S CB 2.267 65.559 63.200 0.153 0.000 1.093 21 S HN 0.715 nan 8.310 nan 0.000 0.488 22 c N 2.921 121.549 118.600 0.045 0.000 2.727 22 c HA 0.629 5.199 4.570 0.000 0.000 0.369 22 c C -1.381 172.602 174.090 -0.178 0.000 1.067 22 c CA -0.576 55.737 56.329 -0.026 0.000 1.273 22 c CB -0.518 41.911 42.510 -0.135 0.000 1.778 22 c HN 0.861 nan 8.230 nan 0.000 0.467 23 L N 6.178 127.310 121.223 -0.152 0.000 2.264 23 L HA 0.794 5.134 4.340 0.000 0.000 0.289 23 L C 0.432 177.180 176.870 -0.202 0.000 1.044 23 L CA 0.389 55.092 54.840 -0.229 0.000 0.807 23 L CB 1.234 43.203 42.059 -0.149 0.000 1.192 23 L HN 0.890 nan 8.230 nan 0.000 0.425 24 A N 3.808 126.421 122.820 -0.345 0.000 2.303 24 A HA 0.851 5.171 4.320 0.000 0.000 0.317 24 A C -0.395 177.011 177.584 -0.297 0.000 1.149 24 A CA 0.097 51.979 52.037 -0.258 0.000 0.822 24 A CB 0.809 19.585 19.000 -0.373 0.000 1.131 24 A HN 0.909 nan 8.150 nan 0.000 0.493 25 S N -0.169 115.434 115.700 -0.162 0.000 2.550 25 S HA 0.673 5.143 4.470 0.000 0.000 0.270 25 S C 0.328 174.940 174.600 0.021 0.000 1.145 25 S CA 0.223 58.350 58.200 -0.122 0.000 0.852 25 S CB 1.108 64.275 63.200 -0.055 0.000 1.119 25 S HN 2.647 nan 8.310 nan 0.000 0.465 26 G N 0.472 109.285 108.800 0.020 0.000 2.143 26 G HA2 -0.067 3.893 3.960 0.000 0.000 0.249 26 G HA3 -0.067 3.893 3.960 0.000 0.000 0.249 26 G C -0.224 174.820 174.900 0.240 0.000 0.981 26 G CA 0.677 45.848 45.100 0.119 0.000 0.665 26 G HN 2.078 nan 8.290 nan 0.000 0.528 27 F N -2.354 117.603 119.950 0.013 0.000 2.713 27 F HA 0.715 5.242 4.527 0.000 0.000 0.311 27 F C -0.170 175.686 175.800 0.094 0.000 1.141 27 F CA -0.866 57.154 58.000 0.033 0.000 0.939 27 F CB 0.899 39.858 39.000 -0.069 0.000 1.325 27 F HN 0.465 nan 8.300 nan 0.000 0.453 28 T N 1.756 116.457 114.554 0.245 0.000 2.992 28 T HA 0.156 4.506 4.350 0.000 0.000 0.299 28 T C 0.807 175.577 174.700 0.117 0.000 1.027 28 T CA -0.240 61.903 62.100 0.071 0.000 1.001 28 T CB -0.801 68.067 68.868 0.001 0.000 1.005 28 T HN 0.661 nan 8.240 nan 0.000 0.599 29 F N 4.727 124.533 119.950 -0.239 0.000 2.082 29 F HA -0.296 4.231 4.527 0.000 0.000 0.298 29 F C 2.068 177.936 175.800 0.112 0.000 1.091 29 F CA 2.713 60.632 58.000 -0.136 0.000 1.230 29 F CB -0.590 38.246 39.000 -0.273 0.000 0.983 29 F HN 0.955 nan 8.300 nan 0.000 0.485 30 H N -1.512 117.589 119.070 0.051 0.000 2.521 30 H HA 0.036 4.592 4.556 0.000 0.000 0.286 30 H C 1.664 176.955 175.328 -0.061 0.000 1.034 30 H CA 1.275 57.288 56.048 -0.058 0.000 1.278 30 H CB -0.511 29.267 29.762 0.028 0.000 1.386 30 H HN 0.116 nan 8.280 nan 0.000 0.567 31 K N 0.204 120.378 120.400 -0.376 0.000 2.432 31 K HA 0.040 4.360 4.320 0.000 0.000 0.196 31 K C -0.625 175.735 176.600 -0.400 0.000 1.038 31 K CA 0.254 56.314 56.287 -0.380 0.000 0.986 31 K CB 0.190 32.372 32.500 -0.530 0.000 0.782 31 K HN 0.412 nan 8.250 nan 0.000 0.485 32 Y N -0.502 119.717 120.300 -0.136 0.000 2.524 32 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 32 Y C 0.978 176.765 175.900 -0.189 0.000 1.012 32 Y CA -1.197 56.829 58.100 -0.125 0.000 1.068 32 Y CB 1.375 39.795 38.460 -0.067 0.000 1.249 32 Y HN -0.114 nan 8.280 nan 0.000 0.468 33 G N 2.410 111.219 108.800 0.015 0.000 2.503 33 G HA2 0.519 4.479 3.960 0.000 0.000 0.257 33 G HA3 0.519 4.479 3.960 0.000 0.000 0.257 33 G C -0.736 174.073 174.900 -0.151 0.000 1.214 33 G CA -0.546 44.498 45.100 -0.093 0.000 0.839 33 G HN 0.333 nan 8.290 nan 0.000 0.559 34 M N 1.198 120.661 119.600 -0.229 0.000 2.446 34 M HA 0.386 4.866 4.480 0.000 0.000 0.294 34 M C -0.809 175.317 176.300 -0.289 0.000 1.158 34 M CA -0.651 54.514 55.300 -0.225 0.000 0.899 34 M CB 2.241 34.741 32.600 -0.167 0.000 1.687 34 M HN 0.575 nan 8.290 nan 0.000 0.455 35 H N -0.232 118.741 119.070 -0.162 0.000 2.771 35 H HA 0.491 5.047 4.556 0.000 0.000 0.367 35 H C -1.449 173.734 175.328 -0.242 0.000 1.172 35 H CA -0.320 55.681 56.048 -0.079 0.000 1.186 35 H CB 2.002 31.787 29.762 0.039 0.000 1.790 35 H HN 0.677 nan 8.280 nan 0.000 0.556 36 W N 0.890 122.257 121.300 0.111 0.000 2.656 36 W HA 0.473 5.133 4.660 0.000 0.000 0.327 36 W C -0.949 175.616 176.519 0.078 0.000 1.041 36 W CA -0.579 56.835 57.345 0.115 0.000 1.229 36 W CB 1.800 31.329 29.460 0.114 0.000 1.397 36 W HN 0.127 nan 8.180 nan 0.000 0.479 37 V N 4.411 124.606 119.914 0.468 0.000 2.588 37 V HA 0.560 4.680 4.120 0.000 0.000 0.304 37 V C -0.132 176.174 176.094 0.353 0.000 1.042 37 V CA -1.218 61.305 62.300 0.373 0.000 0.877 37 V CB 1.617 33.690 31.823 0.418 0.000 0.996 37 V HN 0.603 nan 8.190 nan 0.000 0.425 38 R N 3.316 123.875 120.500 0.097 0.000 2.787 38 R HA 0.828 5.168 4.340 0.000 0.000 0.271 38 R C -0.851 175.445 176.300 -0.008 0.000 0.993 38 R CA -0.889 55.059 56.100 -0.253 0.000 0.993 38 R CB 2.069 31.907 30.300 -0.769 0.000 1.155 38 R HN 0.654 nan 8.270 nan 0.000 0.486 39 Q N 1.708 121.482 119.800 -0.042 0.000 2.444 39 Q HA 0.411 4.751 4.340 0.000 0.000 0.251 39 Q C -1.466 174.532 176.000 -0.003 0.000 0.939 39 Q CA -0.485 55.358 55.803 0.067 0.000 0.740 39 Q CB 2.009 30.900 28.738 0.256 0.000 1.308 39 Q HN 0.861 nan 8.270 nan 0.000 0.461 40 A N 4.602 127.418 122.820 -0.007 0.000 2.445 40 A HA 0.486 4.806 4.320 0.000 0.000 0.242 40 A C -2.287 175.318 177.584 0.036 0.000 1.075 40 A CA -1.040 51.002 52.037 0.008 0.000 0.777 40 A CB -0.157 18.853 19.000 0.016 0.000 1.013 40 A HN 0.593 nan 8.150 nan 0.000 0.493 41 P HA 0.195 nan 4.420 nan 0.000 0.261 41 P C 0.976 178.309 177.300 0.055 0.000 1.183 41 P CA 1.939 65.074 63.100 0.058 0.000 0.761 41 P CB 0.400 32.141 31.700 0.069 0.000 0.785 42 G N 1.622 110.456 108.800 0.057 0.000 2.166 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 42 G C 0.291 175.216 174.900 0.042 0.000 0.986 42 G CA 0.165 45.295 45.100 0.051 0.000 0.683 42 G HN 0.473 nan 8.290 nan 0.000 0.527 43 K N 0.030 120.455 120.400 0.042 0.000 2.288 43 K HA 0.691 5.011 4.320 0.000 0.000 0.234 43 K C 1.018 177.640 176.600 0.036 0.000 1.037 43 K CA -0.050 56.259 56.287 0.036 0.000 0.914 43 K CB 0.753 33.275 32.500 0.035 0.000 1.197 43 K HN 0.287 nan 8.250 nan 0.000 0.471 44 G N 0.114 108.933 108.800 0.031 0.000 2.588 44 G HA2 0.387 4.347 3.960 0.000 0.000 0.281 44 G HA3 0.387 4.347 3.960 0.000 0.000 0.281 44 G C -0.256 174.670 174.900 0.042 0.000 1.236 44 G CA -0.722 44.393 45.100 0.026 0.000 0.969 44 G HN 0.322 nan 8.290 nan 0.000 0.504 45 L N 0.095 121.338 121.223 0.034 0.000 2.416 45 L HA 0.319 4.659 4.340 0.000 0.000 0.272 45 L C 0.477 177.417 176.870 0.117 0.000 1.161 45 L CA 0.146 55.030 54.840 0.074 0.000 0.845 45 L CB 0.913 42.995 42.059 0.038 0.000 1.119 45 L HN 0.545 nan 8.230 nan 0.000 0.464 46 E N 3.114 123.406 120.200 0.153 0.000 2.265 46 E HA 0.103 4.453 4.350 0.000 0.000 0.262 46 E C -1.442 175.304 176.600 0.243 0.000 0.889 46 E CA -0.815 55.690 56.400 0.175 0.000 0.789 46 E CB 1.156 30.923 29.700 0.112 0.000 1.221 46 E HN 0.483 nan 8.360 nan 0.000 0.414 47 W N 5.761 127.128 121.300 0.112 0.000 2.264 47 W HA 0.100 4.760 4.660 -0.000 0.000 0.331 47 W C -0.222 176.403 176.519 0.177 0.000 1.364 47 W CA 0.142 57.568 57.345 0.135 0.000 1.253 47 W CB 0.846 30.361 29.460 0.092 0.000 1.215 47 W HN 0.396 nan 8.180 nan 0.000 0.561 48 V N 4.946 124.573 119.914 -0.478 0.000 2.599 48 V HA 0.481 4.601 4.120 0.000 0.000 0.237 48 V C 0.800 176.342 176.094 -0.920 0.000 1.081 48 V CA 1.026 63.084 62.300 -0.403 0.000 1.107 48 V CB -0.595 31.237 31.823 0.014 0.000 0.808 48 V HN 0.726 nan 8.190 nan 0.000 0.486 49 A N -0.285 121.915 122.820 -1.034 0.000 2.601 49 A HA 0.756 5.076 4.320 0.000 0.000 0.291 49 A C -2.238 175.231 177.584 -0.192 0.000 1.075 49 A CA -0.332 51.244 52.037 -0.767 0.000 0.671 49 A CB 1.771 20.534 19.000 -0.394 0.000 1.277 49 A HN 0.275 nan 8.150 nan 0.000 0.417 50 L N 1.047 122.340 121.223 0.117 0.000 2.431 50 L HA 0.902 5.242 4.340 0.000 0.000 0.266 50 L C -0.919 176.002 176.870 0.084 0.000 0.978 50 L CA -0.331 54.611 54.840 0.170 0.000 0.822 50 L CB 1.567 43.858 42.059 0.387 0.000 1.310 50 L HN 0.959 nan 8.230 nan 0.000 0.409 51 I N 1.440 122.003 120.570 -0.012 0.000 3.869 51 I HA 0.435 4.605 4.170 0.000 0.000 0.260 51 I C 0.274 176.374 176.117 -0.028 0.000 1.160 51 I CA -0.371 60.924 61.300 -0.008 0.000 1.248 51 I CB 1.625 39.633 38.000 0.013 0.000 1.393 51 I HN 0.871 nan 8.210 nan 0.000 0.473 52 D N -0.015 120.353 120.400 -0.053 0.000 2.120 52 D HA -0.165 4.475 4.640 0.000 0.000 0.202 52 D C 1.127 177.406 176.300 -0.036 0.000 0.972 52 D CA 1.484 55.440 54.000 -0.073 0.000 0.837 52 D CB -0.738 40.026 40.800 -0.060 0.000 0.989 52 D HN 0.630 nan 8.370 nan 0.000 0.469 53 D N -0.929 119.467 120.400 -0.006 0.000 2.355 53 D HA 0.163 4.803 4.640 0.000 0.000 0.218 53 D C 1.734 178.044 176.300 0.016 0.000 1.004 53 D CA 0.772 54.779 54.000 0.012 0.000 0.880 53 D CB -0.321 40.486 40.800 0.011 0.000 0.911 53 D HN 0.404 nan 8.370 nan 0.000 0.528 54 G N 0.166 108.971 108.800 0.008 0.000 2.148 54 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 54 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 54 G C 0.968 175.876 174.900 0.013 0.000 0.981 54 G CA 0.667 45.781 45.100 0.023 0.000 0.670 54 G HN 0.236 nan 8.290 nan 0.000 0.528 55 M N -0.895 118.705 119.600 -0.000 0.000 2.486 55 M HA 0.234 4.714 4.480 0.000 0.000 0.264 55 M C 1.337 177.612 176.300 -0.041 0.000 1.125 55 M CA 0.926 56.220 55.300 -0.010 0.000 1.144 55 M CB -0.108 32.489 32.600 -0.003 0.000 1.353 55 M HN 0.245 nan 8.290 nan 0.000 0.466 56 R N 1.055 121.519 120.500 -0.061 0.000 2.343 56 R HA 0.449 4.790 4.340 0.000 0.000 0.320 56 R C -0.681 175.469 176.300 -0.250 0.000 0.956 56 R CA -0.207 55.791 56.100 -0.171 0.000 0.836 56 R CB 1.596 31.843 30.300 -0.088 0.000 1.151 56 R HN 0.046 nan 8.270 nan 0.000 0.450 57 K N 2.837 123.002 120.400 -0.392 0.000 2.378 57 K HA 0.411 4.731 4.320 0.000 0.000 0.252 57 K C -1.339 174.961 176.600 -0.499 0.000 0.931 57 K CA -0.745 55.358 56.287 -0.305 0.000 0.794 57 K CB 2.069 34.531 32.500 -0.064 0.000 1.181 57 K HN 0.385 nan 8.250 nan 0.000 0.425 58 Y N 0.656 120.937 120.300 -0.032 0.000 2.442 58 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 58 Y C -0.410 175.447 175.900 -0.072 0.000 0.976 58 Y CA -0.948 57.235 58.100 0.138 0.000 1.040 58 Y CB 1.778 40.442 38.460 0.340 0.000 1.228 58 Y HN 0.571 nan 8.280 nan 0.000 0.451 59 H N -0.750 118.493 119.070 0.289 0.000 2.690 59 H HA 0.504 5.060 4.556 0.000 0.000 0.368 59 H C -0.434 174.981 175.328 0.145 0.000 1.150 59 H CA -1.214 54.861 56.048 0.044 0.000 1.174 59 H CB 1.740 31.517 29.762 0.025 0.000 1.684 59 H HN 0.631 nan 8.280 nan 0.000 0.538 60 S N 0.741 116.503 115.700 0.102 0.000 2.584 60 S HA -0.012 4.458 4.470 0.000 0.000 0.270 60 S C 0.527 175.260 174.600 0.222 0.000 1.346 60 S CA -0.423 57.954 58.200 0.295 0.000 1.018 60 S CB 0.699 64.038 63.200 0.232 0.000 0.899 60 S HN 0.636 nan 8.310 nan 0.000 0.542 61 D N 1.347 121.873 120.400 0.210 0.000 2.219 61 D HA -0.047 4.593 4.640 0.000 0.000 0.205 61 D C 2.020 178.384 176.300 0.106 0.000 0.970 61 D CA 1.510 55.596 54.000 0.143 0.000 0.851 61 D CB -0.530 40.346 40.800 0.127 0.000 0.943 61 D HN 0.690 nan 8.370 nan 0.000 0.488 62 S N -0.154 115.613 115.700 0.111 0.000 2.481 62 S HA -0.007 4.463 4.470 0.000 0.000 0.231 62 S C 1.738 176.382 174.600 0.073 0.000 0.996 62 S CA 0.622 58.873 58.200 0.086 0.000 0.942 62 S CB 0.179 63.434 63.200 0.092 0.000 0.768 62 S HN 0.157 nan 8.310 nan 0.000 0.520 63 M N -0.285 119.362 119.600 0.078 0.000 2.449 63 M HA 0.200 4.680 4.480 0.000 0.000 0.262 63 M C 1.045 177.362 176.300 0.029 0.000 1.152 63 M CA -0.488 54.848 55.300 0.060 0.000 1.104 63 M CB -1.246 31.396 32.600 0.070 0.000 1.416 63 M HN 0.554 nan 8.290 nan 0.000 0.519 64 W N 0.855 122.179 121.300 0.038 0.000 2.343 64 W HA 0.377 5.037 4.660 0.000 0.000 0.337 64 W C 1.209 177.699 176.519 -0.049 0.000 1.320 64 W CA 0.339 57.668 57.345 -0.027 0.000 1.290 64 W CB -1.108 28.368 29.460 0.027 0.000 1.206 64 W HN 0.705 nan 8.180 nan 0.000 0.565 65 G N 0.580 109.317 108.800 -0.105 0.000 2.299 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 65 G C 1.257 176.115 174.900 -0.070 0.000 1.027 65 G CA 0.820 45.873 45.100 -0.078 0.000 0.619 65 G HN 0.797 nan 8.290 nan 0.000 0.513 66 R N 0.130 120.594 120.500 -0.060 0.000 2.105 66 R HA 0.557 4.897 4.340 0.000 0.000 0.214 66 R C 1.345 177.603 176.300 -0.070 0.000 1.091 66 R CA 1.304 57.374 56.100 -0.050 0.000 1.007 66 R CB 0.051 30.338 30.300 -0.022 0.000 0.912 66 R HN 0.818 nan 8.270 nan 0.000 0.450 67 V N 0.655 120.525 119.914 -0.073 0.000 2.815 67 V HA 0.510 4.630 4.120 0.000 0.000 0.314 67 V C -0.390 175.666 176.094 -0.063 0.000 1.064 67 V CA -0.628 61.630 62.300 -0.069 0.000 0.952 67 V CB 2.183 33.978 31.823 -0.047 0.000 1.020 67 V HN -0.005 nan 8.190 nan 0.000 0.439 68 T N 4.650 119.198 114.554 -0.010 0.000 2.879 68 T HA 0.629 4.979 4.350 0.000 0.000 0.290 68 T C -0.524 174.275 174.700 0.164 0.000 0.993 68 T CA 0.006 62.160 62.100 0.090 0.000 0.975 68 T CB 1.579 70.454 68.868 0.013 0.000 0.981 68 T HN 0.835 nan 8.240 nan 0.000 0.439 69 I N 3.321 124.076 120.570 0.309 0.000 2.385 69 I HA 0.638 4.808 4.170 0.000 0.000 0.294 69 I C -0.167 176.088 176.117 0.230 0.000 0.988 69 I CA 0.091 61.544 61.300 0.256 0.000 1.265 69 I CB 0.762 38.876 38.000 0.190 0.000 1.388 69 I HN 0.888 nan 8.210 nan 0.000 0.480 70 S N 6.780 122.655 115.700 0.291 0.000 2.625 70 S HA 0.752 5.222 4.470 0.000 0.000 0.271 70 S C -1.031 173.796 174.600 0.377 0.000 1.161 70 S CA -1.102 57.265 58.200 0.279 0.000 0.820 70 S CB 2.075 65.415 63.200 0.233 0.000 1.137 70 S HN 0.850 nan 8.310 nan 0.000 0.470 71 R N -0.317 120.387 120.500 0.341 0.000 2.680 71 R HA 0.694 5.034 4.340 0.000 0.000 0.269 71 R C -2.398 174.112 176.300 0.350 0.000 1.026 71 R CA -0.668 55.644 56.100 0.354 0.000 0.889 71 R CB 1.522 31.992 30.300 0.284 0.000 1.241 71 R HN 0.568 nan 8.270 nan 0.000 0.463 72 D N 1.265 121.875 120.400 0.349 0.000 2.438 72 D HA 0.232 4.872 4.640 0.000 0.000 0.257 72 D C -0.271 176.182 176.300 0.255 0.000 1.148 72 D CA -0.572 53.591 54.000 0.271 0.000 0.902 72 D CB 0.988 41.958 40.800 0.283 0.000 1.062 72 D HN 0.520 nan 8.370 nan 0.000 0.518 73 N N 0.839 119.707 118.700 0.280 0.000 2.519 73 N HA -0.141 4.599 4.740 0.000 0.000 0.186 73 N C 1.586 177.210 175.510 0.191 0.000 1.062 73 N CA 0.733 53.978 53.050 0.325 0.000 0.910 73 N CB 0.180 38.803 38.487 0.226 0.000 0.958 73 N HN 0.478 nan 8.380 nan 0.000 0.445 74 S N -0.524 115.240 115.700 0.107 0.000 2.478 74 S HA 0.134 4.604 4.470 0.000 0.000 0.222 74 S C 1.357 175.971 174.600 0.023 0.000 1.008 74 S CA 0.337 58.569 58.200 0.052 0.000 0.928 74 S CB 0.227 63.450 63.200 0.038 0.000 0.781 74 S HN 0.107 nan 8.310 nan 0.000 0.518 75 K N 0.612 121.017 120.400 0.008 0.000 2.387 75 K HA 0.271 4.591 4.320 0.000 0.000 0.203 75 K C -0.443 176.034 176.600 -0.206 0.000 1.030 75 K CA -0.132 56.121 56.287 -0.056 0.000 1.099 75 K CB 0.143 32.641 32.500 -0.002 0.000 0.863 75 K HN 0.178 nan 8.250 nan 0.000 0.529 76 N N 1.635 120.149 118.700 -0.310 0.000 2.721 76 N HA -0.128 4.612 4.740 0.000 0.000 0.249 76 N C -1.284 173.453 175.510 -1.290 0.000 1.072 76 N CA 1.264 53.795 53.050 -0.865 0.000 0.710 76 N CB -1.262 36.895 38.487 -0.550 0.000 0.993 76 N HN 0.146 nan 8.380 nan 0.000 0.547 77 T N -0.099 113.903 114.554 -0.920 0.000 2.863 77 T HA 0.651 5.001 4.350 0.000 0.000 0.285 77 T C -0.182 174.241 174.700 -0.460 0.000 1.009 77 T CA -0.671 61.014 62.100 -0.692 0.000 0.989 77 T CB 2.479 71.017 68.868 -0.550 0.000 1.004 77 T HN 0.142 nan 8.240 nan 0.000 0.455 78 L N 2.663 123.657 121.223 -0.382 0.000 2.334 78 L HA 0.744 5.084 4.340 0.000 0.000 0.273 78 L C -1.795 174.989 176.870 -0.144 0.000 1.013 78 L CA -0.602 54.199 54.840 -0.067 0.000 0.816 78 L CB 1.003 43.057 42.059 -0.007 0.000 1.278 78 L HN 0.654 nan 8.230 nan 0.000 0.431 79 Y N 3.924 124.483 120.300 0.432 0.000 2.576 79 Y HA 0.734 5.284 4.550 0.000 0.000 0.346 79 Y C -1.061 175.062 175.900 0.372 0.000 1.018 79 Y CA -0.926 57.403 58.100 0.382 0.000 1.050 79 Y CB 1.963 40.526 38.460 0.172 0.000 1.280 79 Y HN 0.483 nan 8.280 nan 0.000 0.474 80 L N 2.313 123.602 121.223 0.110 0.000 2.441 80 L HA 0.517 4.857 4.340 0.000 0.000 0.270 80 L C -1.253 175.470 176.870 -0.246 0.000 0.973 80 L CA -0.484 54.158 54.840 -0.331 0.000 0.842 80 L CB 1.773 43.091 42.059 -1.235 0.000 1.239 80 L HN 0.706 nan 8.230 nan 0.000 0.406 81 Q N 4.100 123.814 119.800 -0.143 0.000 2.282 81 Q HA 0.879 5.220 4.340 0.000 0.000 0.260 81 Q C -1.923 173.985 176.000 -0.152 0.000 0.964 81 Q CA -0.122 55.602 55.803 -0.132 0.000 0.880 81 Q CB 1.572 30.261 28.738 -0.080 0.000 1.286 81 Q HN 0.720 nan 8.270 nan 0.000 0.445 82 L N 1.797 122.998 121.223 -0.037 0.000 2.556 82 L HA 0.810 5.150 4.340 0.000 0.000 0.257 82 L C -1.072 175.787 176.870 -0.017 0.000 0.955 82 L CA -0.645 54.177 54.840 -0.030 0.000 0.850 82 L CB 2.135 44.175 42.059 -0.032 0.000 1.398 82 L HN 0.598 nan 8.230 nan 0.000 0.412 83 K N 0.474 120.871 120.400 -0.005 0.000 2.318 83 K HA 0.819 5.139 4.320 0.000 0.000 0.249 83 K C 0.643 177.246 176.600 0.006 0.000 0.942 83 K CA 0.023 56.309 56.287 -0.002 0.000 0.808 83 K CB 1.223 33.725 32.500 0.003 0.000 1.189 83 K HN 0.675 nan 8.250 nan 0.000 0.428 84 V N 0.758 120.669 119.914 -0.004 0.000 2.660 84 V HA -0.216 3.904 4.120 0.000 0.000 0.257 84 V C 1.703 177.803 176.094 0.010 0.000 1.088 84 V CA 2.905 65.202 62.300 -0.005 0.000 1.106 84 V CB -0.678 31.131 31.823 -0.025 0.000 0.686 84 V HN 0.905 nan 8.190 nan 0.000 0.481 85 E N 0.352 120.562 120.200 0.016 0.000 2.435 85 E HA -0.038 4.312 4.350 0.000 0.000 0.195 85 E C 1.530 178.160 176.600 0.051 0.000 1.029 85 E CA 0.676 57.093 56.400 0.027 0.000 0.865 85 E CB -0.071 29.643 29.700 0.023 0.000 0.833 85 E HN 0.746 nan 8.360 nan 0.000 0.510 86 D N 0.450 120.889 120.400 0.065 0.000 2.363 86 D HA -0.032 4.608 4.640 0.000 0.000 0.220 86 D C -0.094 176.306 176.300 0.166 0.000 0.994 86 D CA 0.498 54.569 54.000 0.119 0.000 0.890 86 D CB -0.153 40.706 40.800 0.098 0.000 0.906 86 D HN 0.037 nan 8.370 nan 0.000 0.530 87 T N 1.483 116.103 114.554 0.109 0.000 2.792 87 T HA 0.379 4.729 4.350 0.000 0.000 0.286 87 T C 0.249 175.005 174.700 0.095 0.000 0.970 87 T CA 0.147 62.313 62.100 0.110 0.000 1.187 87 T CB 0.532 69.444 68.868 0.073 0.000 0.915 87 T HN 0.152 nan 8.240 nan 0.000 0.529 88 A N 3.932 126.820 122.820 0.113 0.000 2.544 88 A HA 0.658 4.978 4.320 0.000 0.000 0.291 88 A C -1.007 176.571 177.584 -0.010 0.000 1.055 88 A CA -1.038 50.988 52.037 -0.018 0.000 0.651 88 A CB 1.000 19.859 19.000 -0.235 0.000 1.296 88 A HN 0.705 nan 8.150 nan 0.000 0.431 89 M N 0.612 120.144 119.600 -0.114 0.000 2.216 89 M HA 0.718 5.199 4.480 0.000 0.000 0.356 89 M C -1.796 174.294 176.300 -0.351 0.000 1.205 89 M CA 0.111 55.312 55.300 -0.164 0.000 1.122 89 M CB -0.211 32.262 32.600 -0.211 0.000 1.571 89 M HN 0.415 nan 8.290 nan 0.000 0.464 90 F N 5.552 125.431 119.950 -0.119 0.000 2.402 90 F HA 0.503 5.030 4.527 0.000 0.000 0.355 90 F C -1.141 174.734 175.800 0.124 0.000 1.123 90 F CA -0.160 57.883 58.000 0.073 0.000 1.021 90 F CB 0.718 39.736 39.000 0.031 0.000 1.160 90 F HN 0.416 nan 8.300 nan 0.000 0.451 91 F N 2.352 122.596 119.950 0.491 0.000 2.422 91 F HA 0.447 4.974 4.527 0.000 0.000 0.333 91 F C 0.204 176.192 175.800 0.314 0.000 1.095 91 F CA -0.947 57.310 58.000 0.428 0.000 1.038 91 F CB 1.201 40.496 39.000 0.491 0.000 1.156 91 F HN 0.328 nan 8.300 nan 0.000 0.483 92 c N 3.697 122.431 118.600 0.224 0.000 2.273 92 c HA 0.901 5.471 4.570 0.000 0.000 0.328 92 c C -0.269 173.693 174.090 -0.214 0.000 1.275 92 c CA -0.295 55.846 56.329 -0.314 0.000 1.704 92 c CB -1.190 41.070 42.510 -0.417 0.000 2.326 92 c HN 0.876 nan 8.230 nan 0.000 0.517 93 A N 6.330 128.915 122.820 -0.391 0.000 2.374 93 A HA 0.742 5.062 4.320 0.000 0.000 0.305 93 A C -0.538 176.839 177.584 -0.346 0.000 1.053 93 A CA -0.648 51.020 52.037 -0.614 0.000 0.726 93 A CB 0.815 19.029 19.000 -1.310 0.000 1.229 93 A HN 0.982 nan 8.150 nan 0.000 0.431 94 R N 1.422 121.721 120.500 -0.336 0.000 2.390 94 R HA 0.332 4.672 4.340 0.000 0.000 0.291 94 R C -0.349 175.862 176.300 -0.148 0.000 1.070 94 R CA -0.185 55.764 56.100 -0.252 0.000 1.014 94 R CB 0.626 30.641 30.300 -0.476 0.000 1.007 94 R HN 0.721 nan 8.270 nan 0.000 0.466 95 E N 3.280 123.473 120.200 -0.012 0.000 2.223 95 E HA 0.242 4.592 4.350 0.000 0.000 0.282 95 E C -0.983 175.649 176.600 0.053 0.000 1.046 95 E CA -0.255 56.197 56.400 0.088 0.000 0.857 95 E CB 1.272 31.015 29.700 0.072 0.000 1.055 95 E HN 0.656 nan 8.360 nan 0.000 0.409 96 A N 3.606 126.444 122.820 0.030 0.000 2.498 96 A HA 0.568 4.888 4.320 0.000 0.000 0.239 96 A C 0.528 178.176 177.584 0.106 0.000 1.068 96 A CA 0.607 52.676 52.037 0.053 0.000 0.766 96 A CB 0.181 19.189 19.000 0.014 0.000 1.003 96 A HN 0.728 nan 8.150 nan 0.000 0.497 97 G N -0.633 108.266 108.800 0.166 0.000 2.623 97 G HA2 0.804 4.764 3.960 0.000 0.000 0.290 97 G HA3 0.804 4.764 3.960 0.000 0.000 0.290 97 G C -0.392 174.489 174.900 -0.032 0.000 1.437 97 G CA 0.240 45.360 45.100 0.035 0.000 0.798 97 G HN 2.064 nan 8.290 nan 0.000 0.488 98 G N -1.019 107.726 108.800 -0.091 0.000 2.336 98 G HA2 0.556 4.516 3.960 0.000 0.000 0.286 98 G HA3 0.556 4.516 3.960 0.000 0.000 0.286 98 G C -2.719 172.138 174.900 -0.071 0.000 1.269 98 G CA 0.223 45.264 45.100 -0.098 0.000 0.873 98 G HN 0.630 nan 8.290 nan 0.000 0.494 99 P HA 0.160 nan 4.420 nan 0.000 0.259 99 P C 0.174 177.458 177.300 -0.027 0.000 1.480 99 P CA 0.180 63.257 63.100 -0.038 0.000 0.842 99 P CB -0.345 31.338 31.700 -0.030 0.000 1.513 100 M N 1.383 120.968 119.600 -0.026 0.000 2.135 100 M HA 0.083 4.563 4.480 0.000 0.000 0.345 100 M C 1.044 177.344 176.300 -0.001 0.000 1.340 100 M CA -0.111 55.112 55.300 -0.129 0.000 1.162 100 M CB 0.717 33.079 32.600 -0.397 0.000 1.570 100 M HN -0.176 nan 8.290 nan 0.000 0.454 101 D N 1.549 121.904 120.400 -0.075 0.000 2.327 101 D HA 0.047 4.688 4.640 0.000 0.000 0.205 101 D C 0.094 176.387 176.300 -0.013 0.000 0.989 101 D CA 0.490 54.478 54.000 -0.021 0.000 0.873 101 D CB 0.318 41.078 40.800 -0.067 0.000 0.955 101 D HN 0.309 nan 8.370 nan 0.000 0.515 102 V N 0.246 120.081 119.914 -0.132 0.000 2.638 102 V HA 0.477 4.597 4.120 0.000 0.000 0.306 102 V C -1.376 174.657 176.094 -0.102 0.000 1.052 102 V CA -0.925 61.324 62.300 -0.085 0.000 0.885 102 V CB 1.876 33.542 31.823 -0.262 0.000 0.999 102 V HN 0.049 nan 8.190 nan 0.000 0.424 103 W N 1.612 122.887 121.300 -0.041 0.000 2.936 103 W HA 0.759 5.419 4.660 0.000 0.000 0.338 103 W C 0.499 177.060 176.519 0.070 0.000 1.121 103 W CA -0.431 56.921 57.345 0.012 0.000 1.209 103 W CB 2.113 31.559 29.460 -0.023 0.000 1.420 103 W HN 0.796 nan 8.180 nan 0.000 0.516 104 G N 0.006 109.040 108.800 0.390 0.000 2.522 104 G HA2 0.477 4.438 3.960 0.000 0.000 0.304 104 G HA3 0.477 4.438 3.960 0.000 0.000 0.304 104 G C 0.503 175.666 174.900 0.438 0.000 1.210 104 G CA -0.089 45.201 45.100 0.315 0.000 0.960 104 G HN 0.567 nan 8.290 nan 0.000 0.497 105 K N -1.053 119.523 120.400 0.294 0.000 2.459 105 K HA 0.515 4.835 4.320 0.000 0.000 0.193 105 K C 1.288 177.980 176.600 0.154 0.000 1.030 105 K CA 1.162 57.615 56.287 0.277 0.000 1.026 105 K CB -0.717 31.878 32.500 0.158 0.000 0.809 105 K HN 2.551 nan 8.250 nan 0.000 0.504 106 G N -1.483 107.338 108.800 0.035 0.000 2.690 106 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 106 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 106 G C -0.266 174.578 174.900 -0.092 0.000 1.277 106 G CA -0.128 44.785 45.100 -0.311 0.000 0.799 106 G HN 0.783 nan 8.290 nan 0.000 0.613 107 T N 0.756 115.294 114.554 -0.027 0.000 2.848 107 T HA 0.714 5.064 4.350 0.000 0.000 0.285 107 T C 0.307 175.048 174.700 0.069 0.000 0.995 107 T CA 0.383 62.513 62.100 0.049 0.000 0.970 107 T CB 1.012 69.942 68.868 0.103 0.000 0.976 107 T HN 0.972 nan 8.240 nan 0.000 0.441 108 T N 3.826 118.412 114.554 0.054 0.000 2.806 108 T HA 0.528 4.878 4.350 0.000 0.000 0.290 108 T C -0.264 174.502 174.700 0.110 0.000 0.966 108 T CA -0.531 61.618 62.100 0.081 0.000 1.060 108 T CB 1.109 70.007 68.868 0.050 0.000 0.927 108 T HN 0.416 nan 8.240 nan 0.000 0.485 109 V N 4.341 124.356 119.914 0.169 0.000 2.357 109 V HA 0.489 4.609 4.120 0.000 0.000 0.284 109 V C 0.315 176.487 176.094 0.129 0.000 1.018 109 V CA -0.889 61.489 62.300 0.131 0.000 0.841 109 V CB 1.398 33.297 31.823 0.127 0.000 0.991 109 V HN 1.102 nan 8.190 nan 0.000 0.437 110 T N 1.941 116.559 114.554 0.106 0.000 2.842 110 T HA 0.574 4.924 4.350 0.000 0.000 0.308 110 T C -0.551 174.212 174.700 0.104 0.000 1.041 110 T CA -0.630 61.542 62.100 0.119 0.000 0.964 110 T CB 1.145 70.106 68.868 0.155 0.000 0.972 110 T HN 0.208 nan 8.240 nan 0.000 0.460 111 V N 3.424 123.383 119.914 0.076 0.000 2.353 111 V HA 0.637 4.757 4.120 0.000 0.000 0.264 111 V C 0.351 176.461 176.094 0.026 0.000 1.049 111 V CA -0.227 62.099 62.300 0.044 0.000 0.896 111 V CB 0.524 32.363 31.823 0.027 0.000 1.025 111 V HN 1.037 nan 8.190 nan 0.000 0.475 112 S N 2.822 118.535 115.700 0.023 0.000 2.543 112 S HA 0.359 4.829 4.470 0.000 0.000 0.271 112 S C 0.775 175.305 174.600 -0.117 0.000 1.148 112 S CA 0.017 58.183 58.200 -0.056 0.000 0.914 112 S CB 2.089 65.276 63.200 -0.021 0.000 1.096 112 S HN 0.809 nan 8.310 nan 0.000 0.471 113 S N 2.828 118.424 115.700 -0.174 0.000 2.527 113 S HA 0.352 4.822 4.470 0.000 0.000 0.222 113 S C 0.998 175.447 174.600 -0.251 0.000 0.985 113 S CA 0.222 58.325 58.200 -0.162 0.000 0.921 113 S CB -0.279 62.848 63.200 -0.121 0.000 0.772 113 S HN 1.073 nan 8.310 nan 0.000 0.529 114 A N 1.700 124.226 122.820 -0.489 0.000 2.425 114 A HA 0.609 4.929 4.320 0.000 0.000 0.242 114 A C 0.442 177.674 177.584 -0.587 0.000 1.077 114 A CA -0.160 51.463 52.037 -0.689 0.000 0.781 114 A CB 0.370 18.655 19.000 -1.192 0.000 1.020 114 A HN 0.363 nan 8.150 nan 0.000 0.494 115 S N -0.622 114.925 115.700 -0.256 0.000 2.726 115 S HA 0.612 5.082 4.470 0.000 0.000 0.308 115 S C 0.106 174.833 174.600 0.212 0.000 1.115 115 S CA -0.342 57.876 58.200 0.030 0.000 0.965 115 S CB 0.929 64.139 63.200 0.018 0.000 1.145 115 S HN 0.846 nan 8.310 nan 0.000 0.532 116 T N 2.867 117.573 114.554 0.253 0.000 2.871 116 T HA 0.273 4.623 4.350 0.000 0.000 0.296 116 T C -0.239 174.595 174.700 0.224 0.000 0.998 116 T CA 0.463 62.722 62.100 0.266 0.000 1.162 116 T CB -0.175 68.774 68.868 0.135 0.000 0.947 116 T HN 0.554 nan 8.240 nan 0.000 0.536 117 K N 1.954 122.547 120.400 0.321 0.000 2.501 117 K HA 0.604 4.924 4.320 0.000 0.000 0.252 117 K C -0.128 176.703 176.600 0.386 0.000 0.934 117 K CA -0.626 55.827 56.287 0.276 0.000 0.797 117 K CB 1.543 34.180 32.500 0.228 0.000 1.270 117 K HN 0.602 nan 8.250 nan 0.000 0.431 118 G N 3.245 112.215 108.800 0.284 0.000 2.476 118 G HA2 0.487 4.447 3.960 0.000 0.000 0.286 118 G HA3 0.487 4.447 3.960 0.000 0.000 0.286 118 G C -2.390 172.626 174.900 0.195 0.000 1.177 118 G CA -1.433 43.855 45.100 0.315 0.000 0.870 118 G HN 0.570 nan 8.290 nan 0.000 0.528 119 P HA 0.284 nan 4.420 nan 0.000 0.278 119 P C -0.483 176.807 177.300 -0.016 0.000 1.258 119 P CA -0.434 62.703 63.100 0.061 0.000 0.811 119 P CB 1.604 33.272 31.700 -0.054 0.000 1.063 120 S N -0.079 115.593 115.700 -0.048 0.000 2.451 120 S HA 0.405 4.875 4.470 0.000 0.000 0.301 120 S C -0.373 173.968 174.600 -0.431 0.000 1.116 120 S CA -0.556 57.491 58.200 -0.256 0.000 1.093 120 S CB 0.359 63.458 63.200 -0.169 0.000 1.017 120 S HN 0.153 nan 8.310 nan 0.000 0.482 121 V N 5.396 124.964 119.914 -0.576 0.000 2.384 121 V HA 0.563 4.683 4.120 0.000 0.000 0.287 121 V C -1.051 174.672 176.094 -0.619 0.000 1.020 121 V CA -0.555 61.484 62.300 -0.436 0.000 0.850 121 V CB 0.648 32.330 31.823 -0.234 0.000 0.987 121 V HN 0.732 nan 8.190 nan 0.000 0.436 122 F N 5.892 125.862 119.950 0.034 0.000 2.532 122 F HA 0.664 5.191 4.527 0.000 0.000 0.321 122 F C -2.230 173.603 175.800 0.056 0.000 1.089 122 F CA -2.831 55.193 58.000 0.040 0.000 0.926 122 F CB 2.126 41.150 39.000 0.040 0.000 1.168 122 F HN 0.281 nan 8.300 nan 0.000 0.459 123 P HA 0.271 nan 4.420 nan 0.000 0.284 123 P C -0.856 176.554 177.300 0.182 0.000 1.253 123 P CA -0.243 62.972 63.100 0.192 0.000 0.800 123 P CB 1.365 33.161 31.700 0.161 0.000 0.961 124 L N 2.192 123.523 121.223 0.180 0.000 2.417 124 L HA 0.404 4.744 4.340 0.000 0.000 0.258 124 L C 0.918 177.856 176.870 0.113 0.000 1.088 124 L CA -0.873 54.046 54.840 0.132 0.000 0.975 124 L CB 0.301 42.439 42.059 0.131 0.000 1.341 124 L HN 0.380 nan 8.230 nan 0.000 0.431 125 A N 4.315 127.193 122.820 0.097 0.000 2.540 125 A HA 0.373 4.693 4.320 0.000 0.000 0.239 125 A C -2.023 175.592 177.584 0.051 0.000 1.061 125 A CA -0.669 51.417 52.037 0.082 0.000 0.758 125 A CB -0.455 18.590 19.000 0.075 0.000 0.991 125 A HN 0.359 nan 8.150 nan 0.000 0.502 126 P HA 0.353 nan 4.420 nan 0.000 0.275 126 P C -0.249 177.063 177.300 0.020 0.000 1.228 126 P CA -0.008 63.099 63.100 0.012 0.000 0.786 126 P CB 1.280 32.974 31.700 -0.009 0.000 0.927 127 S N -0.522 115.184 115.700 0.009 0.000 2.757 127 S HA 0.314 4.784 4.470 0.000 0.000 0.285 127 S C 1.224 175.827 174.600 0.004 0.000 1.196 127 S CA 0.095 58.302 58.200 0.011 0.000 0.856 127 S CB 0.319 63.526 63.200 0.012 0.000 1.212 127 S HN 0.399 nan 8.310 nan 0.000 0.516 128 S N 0.679 116.382 115.700 0.004 0.000 2.370 128 S HA -0.090 4.380 4.470 0.000 0.000 0.226 128 S C 2.159 176.757 174.600 -0.003 0.000 1.033 128 S CA 1.587 59.787 58.200 0.001 0.000 1.011 128 S CB -1.582 61.619 63.200 0.002 0.000 0.852 128 S HN 1.356 nan 8.310 nan 0.000 0.457 129 K N 1.509 121.908 120.400 -0.002 0.000 2.281 129 K HA 0.055 4.375 4.320 0.000 0.000 0.203 129 K C 1.558 178.154 176.600 -0.006 0.000 1.046 129 K CA 1.401 57.687 56.287 -0.003 0.000 0.938 129 K CB -1.087 31.412 32.500 -0.002 0.000 0.737 129 K HN 0.894 nan 8.250 nan 0.000 0.458 134 S N 1.469 117.155 115.700 -0.023 0.000 3.208 134 S HA 0.652 5.122 4.470 0.000 0.000 0.195 134 S C 1.426 176.015 174.600 -0.018 0.000 1.394 134 S CA 0.413 58.602 58.200 -0.019 0.000 1.127 134 S CB -0.526 62.661 63.200 -0.023 0.000 1.282 134 S HN 1.662 nan 8.310 nan 0.000 0.513 135 G N 1.134 109.926 108.800 -0.014 0.000 2.950 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.299 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.299 135 G C 1.448 176.341 174.900 -0.011 0.000 1.310 135 G CA 0.478 45.571 45.100 -0.011 0.000 0.994 135 G HN 1.439 nan 8.290 nan 0.000 0.575 136 G N 0.376 109.168 108.800 -0.013 0.000 2.404 136 G HA2 0.315 4.275 3.960 0.000 0.000 0.215 136 G HA3 0.315 4.275 3.960 0.000 0.000 0.215 136 G C 1.221 176.111 174.900 -0.018 0.000 1.174 136 G CA 2.688 47.781 45.100 -0.012 0.000 0.780 136 G HN 1.819 nan 8.290 nan 0.000 0.537 137 T N -1.987 112.550 114.554 -0.028 0.000 2.923 137 T HA 0.706 5.056 4.350 0.000 0.000 0.281 137 T C -0.567 174.103 174.700 -0.050 0.000 0.995 137 T CA 0.033 62.107 62.100 -0.044 0.000 0.985 137 T CB 2.026 70.861 68.868 -0.056 0.000 1.114 137 T HN 0.772 nan 8.240 nan 0.000 0.548 138 A N 0.489 123.263 122.820 -0.077 0.000 2.455 138 A HA 0.828 5.148 4.320 0.000 0.000 0.300 138 A C -0.324 177.185 177.584 -0.126 0.000 1.040 138 A CA -0.662 51.326 52.037 -0.082 0.000 0.697 138 A CB 1.282 20.239 19.000 -0.072 0.000 1.265 138 A HN 1.439 nan 8.150 nan 0.000 0.407 139 A N 1.454 124.214 122.820 -0.100 0.000 2.301 139 A HA 0.792 5.112 4.320 0.000 0.000 0.312 139 A C -0.437 177.080 177.584 -0.112 0.000 1.182 139 A CA -0.290 51.678 52.037 -0.115 0.000 0.826 139 A CB 0.052 19.015 19.000 -0.060 0.000 1.134 139 A HN 2.008 nan 8.150 nan 0.000 0.501 140 L N -0.030 121.090 121.223 -0.171 0.000 2.465 140 L HA 1.052 5.392 4.340 0.000 0.000 0.257 140 L C -0.054 176.756 176.870 -0.101 0.000 0.988 140 L CA -0.165 54.608 54.840 -0.111 0.000 0.827 140 L CB 1.637 43.624 42.059 -0.121 0.000 1.397 140 L HN 0.996 nan 8.230 nan 0.000 0.410 141 G N -0.866 108.009 108.800 0.125 0.000 2.782 141 G HA2 0.632 4.592 3.960 0.000 0.000 0.304 141 G HA3 0.632 4.592 3.960 0.000 0.000 0.304 141 G C -1.932 173.263 174.900 0.492 0.000 1.315 141 G CA -0.615 44.697 45.100 0.353 0.000 0.791 141 G HN 0.776 nan 8.290 nan 0.000 0.519 142 c N -0.238 118.629 118.600 0.445 0.000 2.481 142 c HA 0.623 5.193 4.570 0.000 0.000 0.324 142 c C -0.518 173.690 174.090 0.197 0.000 1.170 142 c CA -0.573 55.901 56.329 0.242 0.000 1.361 142 c CB 0.488 43.033 42.510 0.059 0.000 1.977 142 c HN 0.731 nan 8.230 nan 0.000 0.459 143 L N 5.344 126.679 121.223 0.186 0.000 2.260 143 L HA 0.606 4.946 4.340 0.000 0.000 0.289 143 L C -0.401 176.566 176.870 0.162 0.000 1.057 143 L CA 0.348 55.306 54.840 0.196 0.000 0.811 143 L CB 0.989 43.196 42.059 0.248 0.000 1.184 143 L HN 0.510 nan 8.230 nan 0.000 0.429 144 V N 6.214 126.216 119.914 0.147 0.000 2.240 144 V HA 0.363 4.483 4.120 0.000 0.000 0.265 144 V C 0.413 176.647 176.094 0.232 0.000 1.073 144 V CA -0.643 61.727 62.300 0.117 0.000 0.857 144 V CB 0.179 32.034 31.823 0.053 0.000 1.114 144 V HN 0.679 nan 8.190 nan 0.000 0.469 145 K N 2.188 122.710 120.400 0.204 0.000 2.098 145 K HA 0.293 4.613 4.320 0.000 0.000 0.261 145 K C -0.182 176.535 176.600 0.196 0.000 0.987 145 K CA -0.596 55.823 56.287 0.220 0.000 0.916 145 K CB 0.770 33.453 32.500 0.305 0.000 1.039 145 K HN 0.635 nan 8.250 nan 0.000 0.455 146 D N 2.099 122.571 120.400 0.120 0.000 2.890 146 D HA -0.234 4.406 4.640 0.000 0.000 0.226 146 D C -0.791 175.599 176.300 0.151 0.000 1.207 146 D CA 1.199 55.247 54.000 0.080 0.000 0.764 146 D CB -1.220 39.631 40.800 0.084 0.000 0.948 146 D HN 0.415 nan 8.370 nan 0.000 0.404 147 Y N -1.343 119.030 120.300 0.122 0.000 2.630 147 Y HA 0.815 5.365 4.550 0.000 0.000 0.337 147 Y C -0.974 175.153 175.900 0.378 0.000 1.051 147 Y CA -1.779 56.394 58.100 0.121 0.000 1.121 147 Y CB 1.518 39.842 38.460 -0.228 0.000 1.299 147 Y HN -0.025 nan 8.280 nan 0.000 0.498 148 F N 2.260 122.508 119.950 0.496 0.000 2.669 148 F HA 0.550 5.077 4.527 0.000 0.000 0.315 148 F C -2.891 173.200 175.800 0.486 0.000 1.109 148 F CA -1.964 56.309 58.000 0.455 0.000 1.028 148 F CB 2.192 41.344 39.000 0.254 0.000 1.287 148 F HN 0.451 nan 8.300 nan 0.000 0.452 149 P HA 0.165 nan 4.420 nan 0.000 0.302 149 P C 0.356 177.587 177.300 -0.116 0.000 1.307 149 P CA 0.117 62.889 63.100 -0.547 0.000 0.754 149 P CB 0.855 32.253 31.700 -0.504 0.000 1.298 150 E N -0.243 119.700 120.200 -0.428 0.000 2.108 150 E HA -0.131 4.219 4.350 0.000 0.000 0.203 150 E C -1.013 175.521 176.600 -0.112 0.000 1.022 150 E CA 1.654 57.756 56.400 -0.497 0.000 0.823 150 E CB -1.960 27.356 29.700 -0.639 0.000 0.744 150 E HN 0.462 nan 8.360 nan 0.000 0.456 151 P HA 0.081 nan 4.420 nan 0.000 0.273 151 P C -0.752 176.518 177.300 -0.050 0.000 1.319 151 P CA 0.234 63.304 63.100 -0.050 0.000 0.885 151 P CB 0.784 32.453 31.700 -0.051 0.000 1.015 152 V N 4.528 124.322 119.914 -0.200 0.000 2.495 152 V HA 0.396 4.516 4.120 0.000 0.000 0.298 152 V C 0.271 176.253 176.094 -0.187 0.000 1.031 152 V CA -0.089 62.004 62.300 -0.345 0.000 0.871 152 V CB 2.286 33.597 31.823 -0.853 0.000 0.988 152 V HN 0.438 nan 8.190 nan 0.000 0.432 153 T N 4.518 118.980 114.554 -0.153 0.000 2.807 153 T HA 0.733 5.083 4.350 0.000 0.000 0.279 153 T C -0.431 174.196 174.700 -0.123 0.000 0.993 153 T CA -0.323 61.712 62.100 -0.108 0.000 0.970 153 T CB 1.716 70.536 68.868 -0.081 0.000 0.950 153 T HN 0.378 nan 8.240 nan 0.000 0.441 163 S N -0.735 114.994 115.700 0.049 0.000 3.476 163 S HA -0.132 4.338 4.470 0.000 0.000 0.309 163 S C 1.285 175.904 174.600 0.033 0.000 1.222 163 S CA 1.770 59.981 58.200 0.020 0.000 0.922 163 S CB -1.455 61.750 63.200 0.009 0.000 1.023 163 S HN 1.146 nan 8.310 nan 0.000 0.591 164 G N -0.277 108.561 108.800 0.063 0.000 2.213 164 G HA2 -0.053 3.907 3.960 0.000 0.000 0.226 164 G HA3 -0.053 3.907 3.960 0.000 0.000 0.226 164 G C 0.878 175.822 174.900 0.073 0.000 0.992 164 G CA 0.851 45.989 45.100 0.064 0.000 0.632 164 G HN 1.699 nan 8.290 nan 0.000 0.511 165 A N -0.450 122.417 122.820 0.078 0.000 2.070 165 A HA 0.494 4.814 4.320 0.000 0.000 0.220 165 A C 1.197 178.838 177.584 0.095 0.000 1.159 165 A CA 1.375 53.456 52.037 0.074 0.000 0.656 165 A CB 0.017 19.056 19.000 0.065 0.000 0.800 165 A HN 0.947 nan 8.150 nan 0.000 0.453 166 L N 0.429 121.735 121.223 0.138 0.000 2.319 166 L HA 0.351 4.691 4.340 0.000 0.000 0.281 166 L C 0.917 177.865 176.870 0.131 0.000 1.005 166 L CA 0.247 55.173 54.840 0.143 0.000 0.828 166 L CB 1.871 44.061 42.059 0.218 0.000 1.227 166 L HN 0.414 nan 8.230 nan 0.000 0.415 167 T N -2.627 111.971 114.554 0.075 0.000 2.992 167 T HA 0.130 4.480 4.350 0.000 0.000 0.255 167 T C 0.675 175.388 174.700 0.021 0.000 0.938 167 T CA -0.145 61.991 62.100 0.059 0.000 0.895 167 T CB 0.301 69.198 68.868 0.048 0.000 1.221 167 T HN 0.333 nan 8.240 nan 0.000 0.512 168 S N 1.903 117.607 115.700 0.007 0.000 2.430 168 S HA 0.605 5.075 4.470 0.000 0.000 0.282 168 S C 0.822 175.392 174.600 -0.049 0.000 1.186 168 S CA 0.372 58.563 58.200 -0.014 0.000 1.060 168 S CB -0.020 63.175 63.200 -0.008 0.000 0.966 168 S HN 1.155 nan 8.310 nan 0.000 0.501 172 H N 1.637 120.664 119.070 -0.073 0.000 2.934 172 H HA 0.714 5.270 4.556 0.000 0.000 0.340 172 H C -0.736 174.532 175.328 -0.100 0.000 1.008 172 H CA -0.002 55.951 56.048 -0.159 0.000 1.317 172 H CB 2.013 31.575 29.762 -0.334 0.000 1.670 172 H HN 0.627 nan 8.280 nan 0.000 0.516 173 T N 6.359 120.587 114.554 -0.542 0.000 2.756 173 T HA 0.262 4.612 4.350 0.000 0.000 0.290 173 T C -0.364 174.076 174.700 -0.432 0.000 0.985 173 T CA -0.418 61.536 62.100 -0.244 0.000 0.955 173 T CB -0.217 68.600 68.868 -0.085 0.000 0.930 173 T HN 0.269 nan 8.240 nan 0.000 0.451 174 F N 4.717 124.631 119.950 -0.060 0.000 2.410 174 F HA 0.342 4.869 4.527 0.000 0.000 0.334 174 F C -1.314 174.512 175.800 0.043 0.000 1.134 174 F CA -2.079 55.954 58.000 0.056 0.000 1.227 174 F CB 0.158 39.251 39.000 0.155 0.000 1.194 174 F HN 0.342 nan 8.300 nan 0.000 0.571 175 P HA 0.147 nan 4.420 nan 0.000 0.269 175 P C -0.926 176.489 177.300 0.191 0.000 1.215 175 P CA -0.364 62.834 63.100 0.163 0.000 0.780 175 P CB 0.514 32.301 31.700 0.145 0.000 0.898 176 A N 2.265 125.184 122.820 0.165 0.000 2.386 176 A HA 0.366 4.686 4.320 0.000 0.000 0.248 176 A C -0.116 177.593 177.584 0.209 0.000 1.082 176 A CA -0.371 51.785 52.037 0.199 0.000 0.789 176 A CB 0.281 19.399 19.000 0.196 0.000 1.025 176 A HN 0.447 nan 8.150 nan 0.000 0.490 177 V N 2.360 122.386 119.914 0.186 0.000 2.667 177 V HA 0.568 4.689 4.120 0.000 0.000 0.308 177 V C -0.981 175.159 176.094 0.076 0.000 1.048 177 V CA -0.746 61.630 62.300 0.127 0.000 0.928 177 V CB 1.641 33.506 31.823 0.071 0.000 1.004 177 V HN 0.844 nan 8.190 nan 0.000 0.444 178 L N 6.135 127.348 121.223 -0.016 0.000 2.321 178 L HA 0.496 4.836 4.340 0.000 0.000 0.272 178 L C 0.306 177.086 176.870 -0.150 0.000 1.050 178 L CA 0.341 55.040 54.840 -0.234 0.000 0.893 178 L CB 0.934 42.817 42.059 -0.293 0.000 1.272 178 L HN 0.775 nan 8.230 nan 0.000 0.435 179 Q N 1.366 121.079 119.800 -0.146 0.000 2.524 179 Q HA 0.187 4.527 4.340 0.000 0.000 0.246 179 Q C 0.668 176.612 176.000 -0.095 0.000 1.063 179 Q CA -0.100 55.648 55.803 -0.092 0.000 0.945 179 Q CB 0.462 29.153 28.738 -0.078 0.000 1.292 179 Q HN 0.674 nan 8.270 nan 0.000 0.518 183 G N 1.524 110.225 108.800 -0.166 0.000 2.184 183 G HA2 -0.103 3.857 3.960 0.000 0.000 0.206 183 G HA3 -0.103 3.857 3.960 0.000 0.000 0.206 183 G C -0.259 174.477 174.900 -0.273 0.000 0.995 183 G CA 0.038 45.005 45.100 -0.223 0.000 0.651 183 G HN 0.700 nan 8.290 nan 0.000 0.511 184 L N 0.058 121.152 121.223 -0.215 0.000 2.334 184 L HA 0.733 5.073 4.340 0.000 0.000 0.272 184 L C 0.328 177.030 176.870 -0.281 0.000 1.020 184 L CA -1.614 53.149 54.840 -0.128 0.000 0.812 184 L CB 1.078 43.104 42.059 -0.055 0.000 1.264 184 L HN 0.086 nan 8.230 nan 0.000 0.439 185 Y N -0.094 120.059 120.300 -0.245 0.000 2.354 185 Y HA 0.496 5.046 4.550 0.000 0.000 0.322 185 Y C 0.387 175.924 175.900 -0.604 0.000 1.253 185 Y CA -0.161 57.637 58.100 -0.502 0.000 1.272 185 Y CB 1.747 39.712 38.460 -0.826 0.000 1.255 185 Y HN 0.449 nan 8.280 nan 0.000 0.500 186 S N 2.350 117.966 115.700 -0.140 0.000 2.546 186 S HA 0.729 5.199 4.470 0.000 0.000 0.274 186 S C -1.627 173.067 174.600 0.158 0.000 1.121 186 S CA -0.803 57.419 58.200 0.037 0.000 0.887 186 S CB 1.903 65.136 63.200 0.055 0.000 1.094 186 S HN 0.608 nan 8.310 nan 0.000 0.474 187 L N 0.891 122.263 121.223 0.247 0.000 2.568 187 L HA 0.849 5.189 4.340 0.000 0.000 0.257 187 L C -1.494 175.498 176.870 0.204 0.000 1.024 187 L CA -0.219 54.766 54.840 0.242 0.000 0.854 187 L CB 2.095 44.343 42.059 0.315 0.000 1.460 187 L HN 0.672 nan 8.230 nan 0.000 0.409 188 S N 0.976 116.810 115.700 0.222 0.000 2.548 188 S HA 0.693 5.163 4.470 0.000 0.000 0.286 188 S C -1.322 173.505 174.600 0.379 0.000 1.098 188 S CA -0.554 57.789 58.200 0.239 0.000 0.930 188 S CB 1.843 65.112 63.200 0.116 0.000 1.070 188 S HN 0.627 nan 8.310 nan 0.000 0.480 189 S N 1.806 117.732 115.700 0.377 0.000 2.594 189 S HA 0.725 5.195 4.470 0.000 0.000 0.296 189 S C -0.806 174.102 174.600 0.513 0.000 1.124 189 S CA -0.611 57.858 58.200 0.449 0.000 1.011 189 S CB 0.474 63.931 63.200 0.428 0.000 1.016 189 S HN 0.756 nan 8.310 nan 0.000 0.485 190 V N 2.448 122.584 119.914 0.371 0.000 2.815 190 V HA 0.977 5.097 4.120 0.000 0.000 0.314 190 V C -0.550 175.426 176.094 -0.198 0.000 1.064 190 V CA -0.756 61.617 62.300 0.121 0.000 0.952 190 V CB 1.514 33.454 31.823 0.195 0.000 1.020 190 V HN 0.662 nan 8.190 nan 0.000 0.439 191 V N 2.890 122.500 119.914 -0.507 0.000 2.686 191 V HA 0.714 4.834 4.120 0.000 0.000 0.306 191 V C 0.045 175.878 176.094 -0.435 0.000 1.065 191 V CA 0.320 62.252 62.300 -0.613 0.000 0.894 191 V CB 2.674 33.828 31.823 -1.116 0.000 1.004 191 V HN 1.313 nan 8.190 nan 0.000 0.424 192 T N 4.166 118.543 114.554 -0.294 0.000 2.744 192 T HA 0.729 5.079 4.350 0.000 0.000 0.291 192 T C -0.358 174.199 174.700 -0.239 0.000 0.957 192 T CA -0.392 61.573 62.100 -0.224 0.000 1.002 192 T CB 1.111 69.897 68.868 -0.136 0.000 0.919 192 T HN 1.167 nan 8.240 nan 0.000 0.468 193 V N -0.119 119.637 119.914 -0.263 0.000 3.074 193 V HA 0.871 4.991 4.120 0.000 0.000 0.314 193 V C -2.928 173.098 176.094 -0.114 0.000 1.117 193 V CA -3.308 58.849 62.300 -0.238 0.000 1.014 193 V CB 1.840 33.350 31.823 -0.521 0.000 1.057 193 V HN 0.679 nan 8.190 nan 0.000 0.438 194 P HA 0.267 nan 4.420 nan 0.000 0.276 194 P C 0.593 177.898 177.300 0.008 0.000 1.230 194 P CA 0.092 63.189 63.100 -0.006 0.000 0.776 194 P CB 1.414 33.127 31.700 0.021 0.000 0.888 195 S N 1.768 117.468 115.700 -0.000 0.000 2.419 195 S HA -0.139 4.331 4.470 0.000 0.000 0.235 195 S C 1.834 176.452 174.600 0.029 0.000 1.019 195 S CA 1.726 59.931 58.200 0.009 0.000 0.982 195 S CB -0.734 62.466 63.200 0.000 0.000 0.789 195 S HN 0.605 nan 8.310 nan 0.000 0.490 196 S N 2.329 118.048 115.700 0.031 0.000 2.382 196 S HA -0.131 4.339 4.470 0.000 0.000 0.228 196 S C 2.178 176.809 174.600 0.053 0.000 1.027 196 S CA 1.201 59.422 58.200 0.035 0.000 0.991 196 S CB -0.677 62.540 63.200 0.028 0.000 0.823 196 S HN 0.746 nan 8.310 nan 0.000 0.469 197 S N 1.379 117.129 115.700 0.083 0.000 2.423 197 S HA 0.058 4.529 4.470 0.000 0.000 0.231 197 S C 0.586 175.274 174.600 0.148 0.000 1.014 197 S CA 0.026 58.300 58.200 0.123 0.000 0.965 197 S CB -0.750 62.578 63.200 0.213 0.000 0.785 197 S HN 0.216 nan 8.310 nan 0.000 0.495 198 L N 2.847 124.158 121.223 0.145 0.000 2.562 198 L HA 0.423 4.763 4.340 0.000 0.000 0.271 198 L C 1.534 178.454 176.870 0.083 0.000 1.167 198 L CA 1.448 56.368 54.840 0.133 0.000 0.917 198 L CB -0.212 41.898 42.059 0.085 0.000 1.187 198 L HN 0.551 nan 8.230 nan 0.000 0.482 199 G N 1.617 110.462 108.800 0.075 0.000 2.307 199 G HA2 -0.237 3.723 3.960 0.000 0.000 0.210 199 G HA3 -0.237 3.723 3.960 0.000 0.000 0.210 199 G C 0.386 175.302 174.900 0.027 0.000 1.005 199 G CA 0.147 45.273 45.100 0.045 0.000 0.634 199 G HN 0.804 nan 8.290 nan 0.000 0.496 206 Y N 2.196 122.568 120.300 0.120 0.000 2.341 206 Y HA 0.787 5.337 4.550 0.000 0.000 0.338 206 Y C 0.118 176.166 175.900 0.247 0.000 0.965 206 Y CA -1.384 56.842 58.100 0.209 0.000 1.108 206 Y CB 1.679 40.266 38.460 0.212 0.000 1.180 206 Y HN 0.724 nan 8.280 nan 0.000 0.458 207 I N 3.746 124.536 120.570 0.366 0.000 2.499 207 I HA 0.382 4.552 4.170 0.000 0.000 0.288 207 I C -0.713 175.340 176.117 -0.106 0.000 1.048 207 I CA -0.803 60.572 61.300 0.125 0.000 1.062 207 I CB 1.408 39.431 38.000 0.038 0.000 1.238 207 I HN 0.709 nan 8.210 nan 0.000 0.426 208 c N 2.998 121.280 118.600 -0.531 0.000 2.350 208 c HA 0.610 5.180 4.570 0.000 0.000 0.348 208 c C -0.189 173.585 174.090 -0.527 0.000 1.260 208 c CA -0.763 54.924 56.329 -1.070 0.000 1.966 208 c CB -0.353 41.188 42.510 -1.615 0.000 2.380 208 c HN 0.825 nan 8.230 nan 0.000 0.535 209 N N 2.363 120.790 118.700 -0.456 0.000 2.558 209 N HA 0.507 5.247 4.740 0.000 0.000 0.242 209 N C -0.855 174.505 175.510 -0.250 0.000 0.979 209 N CA -0.455 52.439 53.050 -0.261 0.000 0.931 209 N CB 1.556 39.943 38.487 -0.166 0.000 1.122 209 N HN 0.646 nan 8.380 nan 0.000 0.508 210 V N 2.011 121.792 119.914 -0.222 0.000 2.439 210 V HA 0.326 4.446 4.120 0.000 0.000 0.282 210 V C -0.006 176.001 176.094 -0.144 0.000 1.039 210 V CA -0.649 61.534 62.300 -0.196 0.000 0.913 210 V CB 1.048 32.751 31.823 -0.201 0.000 0.983 210 V HN 0.683 nan 8.190 nan 0.000 0.460 211 N N 2.145 120.765 118.700 -0.133 0.000 2.399 211 N HA 0.336 5.076 4.740 0.000 0.000 0.280 211 N C -1.383 174.094 175.510 -0.054 0.000 1.008 211 N CA -0.455 52.544 53.050 -0.086 0.000 0.894 211 N CB 1.633 40.072 38.487 -0.079 0.000 1.273 211 N HN 0.773 nan 8.380 nan 0.000 0.486 212 H N 2.086 121.062 119.070 -0.157 0.000 2.541 212 H HA 0.277 4.833 4.556 0.000 0.000 0.246 212 H C 0.966 176.234 175.328 -0.099 0.000 1.341 212 H CA -0.260 55.690 56.048 -0.164 0.000 1.469 212 H CB 0.101 29.760 29.762 -0.172 0.000 1.472 212 H HN 0.657 nan 8.280 nan 0.000 0.503 213 K N 3.146 123.489 120.400 -0.094 0.000 2.103 213 K HA -0.054 4.267 4.320 0.000 0.000 0.207 213 K C -0.914 175.560 176.600 -0.209 0.000 1.048 213 K CA 1.526 57.739 56.287 -0.125 0.000 0.930 213 K CB -1.702 30.749 32.500 -0.082 0.000 0.716 213 K HN 0.476 nan 8.250 nan 0.000 0.444 214 P HA -0.134 nan 4.420 nan 0.000 0.219 214 P C 1.270 178.377 177.300 -0.322 0.000 1.146 214 P CA 1.857 64.766 63.100 -0.320 0.000 0.808 214 P CB 0.168 31.674 31.700 -0.323 0.000 0.779 215 S N -2.629 112.791 115.700 -0.466 0.000 2.539 215 S HA 0.086 4.556 4.470 0.000 0.000 0.221 215 S C 0.598 175.129 174.600 -0.115 0.000 0.987 215 S CA -0.375 57.695 58.200 -0.216 0.000 0.929 215 S CB -0.961 62.167 63.200 -0.120 0.000 0.832 215 S HN 0.048 nan 8.310 nan 0.000 0.492 216 N N 1.042 119.663 118.700 -0.131 0.000 2.725 216 N HA -0.122 4.618 4.740 0.000 0.000 0.249 216 N C -1.011 174.473 175.510 -0.043 0.000 1.103 216 N CA 1.279 54.285 53.050 -0.074 0.000 0.707 216 N CB -2.365 36.089 38.487 -0.055 0.000 1.043 216 N HN 0.516 nan 8.380 nan 0.000 0.553 217 T N 0.454 114.992 114.554 -0.027 0.000 2.795 217 T HA 0.644 4.994 4.350 0.000 0.000 0.282 217 T C 0.712 175.406 174.700 -0.011 0.000 0.980 217 T CA -0.212 61.889 62.100 0.001 0.000 1.012 217 T CB 2.055 70.952 68.868 0.048 0.000 0.936 217 T HN 0.481 nan 8.240 nan 0.000 0.457 218 K N 1.701 122.083 120.400 -0.031 0.000 2.426 218 K HA 0.743 5.063 4.320 0.000 0.000 0.254 218 K C -1.029 175.533 176.600 -0.062 0.000 0.936 218 K CA -0.805 55.451 56.287 -0.051 0.000 0.801 218 K CB 1.483 33.953 32.500 -0.050 0.000 1.139 218 K HN 0.566 nan 8.250 nan 0.000 0.424 219 V N 2.853 122.714 119.914 -0.087 0.000 2.487 219 V HA 0.443 4.563 4.120 0.000 0.000 0.298 219 V C -1.279 174.742 176.094 -0.121 0.000 1.028 219 V CA -1.043 61.197 62.300 -0.099 0.000 0.860 219 V CB 1.775 33.529 31.823 -0.115 0.000 0.991 219 V HN 0.906 nan 8.190 nan 0.000 0.427 220 D N 3.763 124.102 120.400 -0.102 0.000 2.441 220 D HA 0.474 5.114 4.640 0.000 0.000 0.231 220 D C -0.339 175.906 176.300 -0.092 0.000 1.073 220 D CA -0.435 53.500 54.000 -0.108 0.000 0.850 220 D CB 1.899 42.653 40.800 -0.078 0.000 1.062 220 D HN 0.422 nan 8.370 nan 0.000 0.524 221 K N 1.766 122.096 120.400 -0.116 0.000 2.323 221 K HA 0.411 4.731 4.320 0.000 0.000 0.259 221 K C -0.333 176.250 176.600 -0.027 0.000 0.947 221 K CA -0.747 55.498 56.287 -0.071 0.000 0.819 221 K CB 1.690 34.139 32.500 -0.086 0.000 1.109 221 K HN 0.210 nan 8.250 nan 0.000 0.429 226 E N 4.562 124.856 120.200 0.157 0.000 2.244 226 E HA 0.798 5.148 4.350 0.000 0.000 0.266 226 E C -2.730 173.934 176.600 0.106 0.000 0.914 226 E CA -2.220 54.262 56.400 0.136 0.000 0.794 226 E CB 2.285 32.046 29.700 0.102 0.000 1.210 226 E HN 0.429 nan 8.360 nan 0.000 0.414 227 P HA 0.215 nan 4.420 nan 0.000 0.271 227 P C -0.744 176.590 177.300 0.056 0.000 1.218 227 P CA -0.028 63.112 63.100 0.067 0.000 0.780 227 P CB 0.348 32.084 31.700 0.059 0.000 0.901 232 S N 0.000 115.716 115.700 0.026 0.000 2.498 232 S HA 0.000 4.470 4.470 0.000 0.000 0.327 232 S CA 0.000 58.212 58.200 0.021 0.000 1.107 232 S CB 0.000 63.212 63.200 0.020 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517