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_F 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 0.000 176.673 176.600 0.122 0.000 1.382 2 E CA 0.000 56.485 56.400 0.142 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 3 Q N 1.967 121.882 119.800 0.192 0.000 2.421 3 Q HA 0.693 5.035 4.340 0.004 0.000 0.280 3 Q C -1.230 174.869 176.000 0.165 0.000 1.085 3 Q CA -0.948 54.936 55.803 0.135 0.000 0.807 3 Q CB 2.639 31.430 28.738 0.089 0.000 1.405 3 Q HN 0.400 nan 8.270 nan 0.000 0.419 4 L N 1.734 123.029 121.223 0.120 0.000 2.441 4 L HA 0.560 4.902 4.340 0.004 0.000 0.270 4 L C -1.180 175.737 176.870 0.079 0.000 0.973 4 L CA -0.894 54.004 54.840 0.095 0.000 0.842 4 L CB 2.021 44.131 42.059 0.085 0.000 1.239 4 L HN 0.312 nan 8.230 nan 0.000 0.406 5 V N 1.872 121.813 119.914 0.045 0.000 2.350 5 V HA 0.341 4.463 4.120 0.004 0.000 0.285 5 V C -0.198 175.936 176.094 0.067 0.000 1.014 5 V CA -0.784 61.550 62.300 0.057 0.000 0.831 5 V CB 1.396 33.243 31.823 0.041 0.000 1.000 5 V HN 0.648 nan 8.190 nan 0.000 0.433 6 E N 2.288 122.556 120.200 0.113 0.000 2.343 6 E HA 0.717 5.069 4.350 0.004 0.000 0.269 6 E C -0.202 176.475 176.600 0.128 0.000 1.047 6 E CA -0.011 56.492 56.400 0.171 0.000 0.874 6 E CB 1.385 31.237 29.700 0.253 0.000 1.033 6 E HN 0.674 nan 8.360 nan 0.000 0.409 7 S N -0.136 115.644 115.700 0.134 0.000 2.638 7 S HA 0.701 5.173 4.470 0.004 0.000 0.274 7 S C 0.411 175.056 174.600 0.075 0.000 1.157 7 S CA -0.248 58.005 58.200 0.088 0.000 0.826 7 S CB 1.800 65.041 63.200 0.069 0.000 1.139 7 S HN 0.782 nan 8.310 nan 0.000 0.474 8 G N 0.205 109.031 108.800 0.043 0.000 2.259 8 G HA2 -0.116 3.846 3.960 0.004 0.000 0.217 8 G HA3 -0.116 3.846 3.960 0.004 0.000 0.217 8 G C 0.505 175.398 174.900 -0.011 0.000 1.001 8 G CA -0.018 45.090 45.100 0.013 0.000 0.627 8 G HN 1.199 nan 8.290 nan 0.000 0.501 9 G N 0.128 108.931 108.800 0.004 0.000 2.614 9 G HA2 0.683 4.645 3.960 0.004 0.000 0.239 9 G HA3 0.683 4.645 3.960 0.004 0.000 0.239 9 G C 0.633 175.540 174.900 0.012 0.000 1.240 9 G CA 1.221 46.325 45.100 0.006 0.000 0.842 9 G HN 1.788 nan 8.290 nan 0.000 0.584 10 G N -1.776 107.033 108.800 0.015 0.000 2.333 10 G HA2 0.414 4.376 3.960 0.004 0.000 0.288 10 G HA3 0.414 4.376 3.960 0.004 0.000 0.288 10 G C -1.418 173.495 174.900 0.022 0.000 1.286 10 G CA -0.227 44.884 45.100 0.020 0.000 0.865 10 G HN 1.093 nan 8.290 nan 0.000 0.506 11 V N 1.048 120.977 119.914 0.024 0.000 2.432 11 V HA 0.554 4.676 4.120 0.004 0.000 0.271 11 V C 0.544 176.643 176.094 0.008 0.000 1.046 11 V CA -0.253 62.063 62.300 0.026 0.000 0.945 11 V CB 0.484 32.332 31.823 0.042 0.000 0.992 11 V HN 1.232 nan 8.190 nan 0.000 0.471 12 V N 2.466 122.379 119.914 -0.000 0.000 2.823 12 V HA 0.592 4.715 4.120 0.004 0.000 0.312 12 V C -0.471 175.609 176.094 -0.022 0.000 1.072 12 V CA -1.001 61.289 62.300 -0.016 0.000 0.937 12 V CB 1.755 33.560 31.823 -0.029 0.000 1.013 12 V HN 0.779 nan 8.190 nan 0.000 0.430 13 Q N 3.544 123.326 119.800 -0.030 0.000 2.293 13 Q HA 0.392 4.734 4.340 0.004 0.000 0.251 13 Q C -2.376 173.601 176.000 -0.039 0.000 0.930 13 Q CA -1.681 54.099 55.803 -0.039 0.000 0.893 13 Q CB 1.571 30.285 28.738 -0.039 0.000 1.215 13 Q HN 0.610 nan 8.270 nan 0.000 0.425 14 P HA -0.060 nan 4.420 nan 0.000 0.269 14 P C 0.471 177.749 177.300 -0.037 0.000 1.209 14 P CA 0.647 63.724 63.100 -0.038 0.000 0.776 14 P CB 0.564 32.240 31.700 -0.040 0.000 0.876 15 G N 0.874 109.653 108.800 -0.036 0.000 2.176 15 G HA2 -0.156 3.806 3.960 0.004 0.000 0.253 15 G HA3 -0.156 3.806 3.960 0.004 0.000 0.253 15 G C 0.503 175.379 174.900 -0.039 0.000 0.979 15 G CA -0.017 45.062 45.100 -0.035 0.000 0.641 15 G HN 0.921 nan 8.290 nan 0.000 0.530 16 G N -0.421 108.354 108.800 -0.042 0.000 2.502 16 G HA2 0.610 4.572 3.960 0.004 0.000 0.305 16 G HA3 0.610 4.572 3.960 0.004 0.000 0.305 16 G C 0.044 174.910 174.900 -0.056 0.000 1.190 16 G CA 0.590 45.662 45.100 -0.045 0.000 0.933 16 G HN 0.705 nan 8.290 nan 0.000 0.503 17 S N -1.155 114.510 115.700 -0.059 0.000 2.617 17 S HA 0.658 5.130 4.470 0.004 0.000 0.283 17 S C -0.771 173.779 174.600 -0.083 0.000 1.189 17 S CA -0.337 57.819 58.200 -0.073 0.000 1.036 17 S CB 1.479 64.639 63.200 -0.067 0.000 1.014 17 S HN 0.617 nan 8.310 nan 0.000 0.522 18 L N 2.273 123.430 121.223 -0.110 0.000 2.526 18 L HA 0.568 4.911 4.340 0.004 0.000 0.263 18 L C -0.991 175.787 176.870 -0.153 0.000 0.943 18 L CA -0.388 54.377 54.840 -0.125 0.000 0.859 18 L CB 1.811 43.783 42.059 -0.145 0.000 1.313 18 L HN 0.680 nan 8.230 nan 0.000 0.406 19 R N 4.884 125.310 120.500 -0.122 0.000 2.343 19 R HA 0.769 5.111 4.340 0.004 0.000 0.320 19 R C -1.656 174.590 176.300 -0.091 0.000 0.956 19 R CA -0.524 55.510 56.100 -0.109 0.000 0.836 19 R CB 0.944 31.201 30.300 -0.071 0.000 1.151 19 R HN 0.766 nan 8.270 nan 0.000 0.450 20 L N 2.742 123.876 121.223 -0.150 0.000 2.334 20 L HA 0.541 4.883 4.340 0.004 0.000 0.275 20 L C -0.256 176.691 176.870 0.129 0.000 1.036 20 L CA -0.785 53.982 54.840 -0.121 0.000 0.807 20 L CB 2.105 43.887 42.059 -0.462 0.000 1.231 20 L HN 0.703 nan 8.230 nan 0.000 0.438 21 S N 0.309 116.144 115.700 0.224 0.000 2.599 21 S HA 0.579 5.051 4.470 0.004 0.000 0.294 21 S C -1.212 173.544 174.600 0.261 0.000 1.094 21 S CA -0.638 57.704 58.200 0.238 0.000 0.931 21 S CB 2.235 65.533 63.200 0.164 0.000 1.093 21 S HN 0.725 nan 8.310 nan 0.000 0.488 22 c N 3.068 121.718 118.600 0.084 0.000 2.620 22 c HA 0.656 5.228 4.570 0.004 0.000 0.356 22 c C -1.256 172.738 174.090 -0.159 0.000 1.082 22 c CA -0.625 55.703 56.329 -0.002 0.000 1.293 22 c CB -0.654 41.788 42.510 -0.113 0.000 1.836 22 c HN 0.859 nan 8.230 nan 0.000 0.453 23 L N 6.203 127.345 121.223 -0.135 0.000 2.265 23 L HA 0.773 5.115 4.340 0.004 0.000 0.288 23 L C 0.455 177.211 176.870 -0.191 0.000 1.058 23 L CA 0.417 55.129 54.840 -0.213 0.000 0.809 23 L CB 1.180 43.155 42.059 -0.139 0.000 1.179 23 L HN 0.907 nan 8.230 nan 0.000 0.429 24 A N 3.842 126.459 122.820 -0.338 0.000 2.303 24 A HA 0.858 5.180 4.320 0.004 0.000 0.317 24 A C -0.399 177.014 177.584 -0.285 0.000 1.149 24 A CA 0.102 51.992 52.037 -0.245 0.000 0.822 24 A CB 0.835 19.629 19.000 -0.344 0.000 1.131 24 A HN 0.900 nan 8.150 nan 0.000 0.493 25 S N -0.228 115.384 115.700 -0.148 0.000 2.570 25 S HA 0.668 5.140 4.470 0.004 0.000 0.270 25 S C 0.318 174.936 174.600 0.030 0.000 1.149 25 S CA 0.215 58.348 58.200 -0.112 0.000 0.837 25 S CB 1.063 64.234 63.200 -0.048 0.000 1.124 25 S HN 2.646 nan 8.310 nan 0.000 0.465 26 G N 0.453 109.269 108.800 0.027 0.000 2.143 26 G HA2 -0.058 3.904 3.960 0.004 0.000 0.249 26 G HA3 -0.058 3.904 3.960 0.004 0.000 0.249 26 G C -0.222 174.827 174.900 0.248 0.000 0.981 26 G CA 0.704 45.880 45.100 0.125 0.000 0.665 26 G HN 2.096 nan 8.290 nan 0.000 0.528 27 F N -2.585 117.388 119.950 0.039 0.000 2.741 27 F HA 0.698 5.227 4.527 0.004 0.000 0.311 27 F C -0.164 175.728 175.800 0.153 0.000 1.149 27 F CA -0.850 57.189 58.000 0.066 0.000 0.930 27 F CB 0.859 39.831 39.000 -0.048 0.000 1.312 27 F HN 0.461 nan 8.300 nan 0.000 0.450 28 T N 2.081 116.833 114.554 0.331 0.000 3.185 28 T HA 0.135 4.487 4.350 0.004 0.000 0.287 28 T C 0.842 175.720 174.700 0.297 0.000 1.051 28 T CA -0.180 62.063 62.100 0.238 0.000 1.051 28 T CB -0.899 68.095 68.868 0.210 0.000 1.034 28 T HN 0.648 nan 8.240 nan 0.000 0.685 29 F N 5.082 124.961 119.950 -0.118 0.000 2.082 29 F HA -0.300 4.229 4.527 0.004 0.000 0.298 29 F C 2.435 178.330 175.800 0.158 0.000 1.091 29 F CA 2.645 60.603 58.000 -0.070 0.000 1.230 29 F CB -0.372 38.488 39.000 -0.233 0.000 0.983 29 F HN 0.902 nan 8.300 nan 0.000 0.485 30 H N -0.324 118.775 119.070 0.049 0.000 2.543 30 H HA -0.066 4.493 4.556 0.004 0.000 0.286 30 H C 1.509 176.787 175.328 -0.083 0.000 1.037 30 H CA 1.508 57.525 56.048 -0.052 0.000 1.250 30 H CB -0.610 29.171 29.762 0.031 0.000 1.373 30 H HN 0.389 nan 8.280 nan 0.000 0.580 31 K N -0.207 119.862 120.400 -0.552 0.000 2.361 31 K HA 0.099 4.421 4.320 0.004 0.000 0.194 31 K C -0.492 175.812 176.600 -0.493 0.000 1.032 31 K CA -0.061 55.892 56.287 -0.556 0.000 1.048 31 K CB 0.511 32.603 32.500 -0.679 0.000 0.842 31 K HN 0.191 nan 8.250 nan 0.000 0.526 32 Y N 0.176 120.369 120.300 -0.179 0.000 2.409 32 Y HA 0.391 4.943 4.550 0.003 0.000 0.339 32 Y C 0.905 176.679 175.900 -0.209 0.000 1.033 32 Y CA -1.156 56.856 58.100 -0.147 0.000 1.094 32 Y CB 1.442 39.862 38.460 -0.067 0.000 1.210 32 Y HN -0.092 nan 8.280 nan 0.000 0.456 33 G N 2.927 111.718 108.800 -0.014 0.000 2.503 33 G HA2 0.489 4.451 3.960 0.004 0.000 0.257 33 G HA3 0.489 4.451 3.960 0.004 0.000 0.257 33 G C -0.654 174.154 174.900 -0.155 0.000 1.214 33 G CA -0.580 44.453 45.100 -0.111 0.000 0.839 33 G HN 0.359 nan 8.290 nan 0.000 0.559 34 M N 1.164 120.629 119.600 -0.225 0.000 2.457 34 M HA 0.386 4.868 4.480 0.004 0.000 0.300 34 M C -0.751 175.379 176.300 -0.283 0.000 1.141 34 M CA -0.641 54.529 55.300 -0.217 0.000 0.901 34 M CB 2.223 34.733 32.600 -0.150 0.000 1.687 34 M HN 0.576 nan 8.290 nan 0.000 0.449 35 H N -0.224 118.741 119.070 -0.176 0.000 2.710 35 H HA 0.490 5.048 4.556 0.003 0.000 0.361 35 H C -1.446 173.717 175.328 -0.276 0.000 1.175 35 H CA -0.323 55.667 56.048 -0.097 0.000 1.206 35 H CB 1.994 31.769 29.762 0.021 0.000 1.750 35 H HN 0.673 nan 8.280 nan 0.000 0.553 36 W N 0.921 122.297 121.300 0.128 0.000 2.600 36 W HA 0.465 5.126 4.660 0.003 0.000 0.325 36 W C -0.976 175.597 176.519 0.090 0.000 1.034 36 W CA -0.548 56.874 57.345 0.127 0.000 1.226 36 W CB 1.752 31.285 29.460 0.122 0.000 1.379 36 W HN 0.128 nan 8.180 nan 0.000 0.466 37 V N 4.542 124.727 119.914 0.450 0.000 2.588 37 V HA 0.566 4.689 4.120 0.004 0.000 0.304 37 V C -0.067 176.227 176.094 0.334 0.000 1.042 37 V CA -1.227 61.290 62.300 0.362 0.000 0.877 37 V CB 1.588 33.654 31.823 0.404 0.000 0.996 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 3.315 123.865 120.500 0.083 0.000 2.828 38 R HA 0.819 5.161 4.340 0.004 0.000 0.264 38 R C -0.842 175.440 176.300 -0.029 0.000 1.022 38 R CA -0.896 55.039 56.100 -0.276 0.000 1.021 38 R CB 2.010 31.845 30.300 -0.776 0.000 1.163 38 R HN 0.649 nan 8.270 nan 0.000 0.494 39 Q N 1.597 121.351 119.800 -0.076 0.000 2.444 39 Q HA 0.396 4.738 4.340 0.004 0.000 0.251 39 Q C -1.410 174.575 176.000 -0.025 0.000 0.939 39 Q CA -0.455 55.372 55.803 0.040 0.000 0.740 39 Q CB 1.976 30.846 28.738 0.220 0.000 1.308 39 Q HN 0.858 nan 8.270 nan 0.000 0.461 40 A N 4.607 127.413 122.820 -0.024 0.000 2.483 40 A HA 0.435 4.757 4.320 0.004 0.000 0.238 40 A C -2.269 175.322 177.584 0.012 0.000 1.070 40 A CA -0.935 51.094 52.037 -0.013 0.000 0.770 40 A CB -0.214 18.785 19.000 -0.001 0.000 1.008 40 A HN 0.570 nan 8.150 nan 0.000 0.497 41 P HA 0.220 nan 4.420 nan 0.000 0.263 41 P C 0.973 178.294 177.300 0.034 0.000 1.195 41 P CA 1.737 64.856 63.100 0.031 0.000 0.762 41 P CB 0.446 32.168 31.700 0.037 0.000 0.799 42 G N 1.495 110.317 108.800 0.037 0.000 2.168 42 G HA2 -0.240 3.722 3.960 0.004 0.000 0.263 42 G HA3 -0.240 3.722 3.960 0.004 0.000 0.263 42 G C 0.349 175.265 174.900 0.027 0.000 0.977 42 G CA 0.212 45.331 45.100 0.033 0.000 0.659 42 G HN 0.490 nan 8.290 nan 0.000 0.533 43 K N -0.033 120.383 120.400 0.028 0.000 2.450 43 K HA 0.709 5.031 4.320 0.004 0.000 0.248 43 K C 0.971 177.586 176.600 0.026 0.000 1.056 43 K CA -0.032 56.270 56.287 0.024 0.000 0.974 43 K CB 0.255 32.769 32.500 0.022 0.000 1.334 43 K HN 0.334 nan 8.250 nan 0.000 0.516 44 G N 0.165 108.980 108.800 0.025 0.000 2.528 44 G HA2 0.450 4.412 3.960 0.004 0.000 0.289 44 G HA3 0.450 4.412 3.960 0.004 0.000 0.289 44 G C -0.274 174.653 174.900 0.044 0.000 1.192 44 G CA -0.728 44.386 45.100 0.025 0.000 0.921 44 G HN 0.281 nan 8.290 nan 0.000 0.512 45 L N 0.129 121.378 121.223 0.044 0.000 2.426 45 L HA 0.313 4.655 4.340 0.004 0.000 0.271 45 L C 0.501 177.442 176.870 0.118 0.000 1.169 45 L CA 0.212 55.105 54.840 0.088 0.000 0.836 45 L CB 0.899 42.996 42.059 0.064 0.000 1.112 45 L HN 0.545 nan 8.230 nan 0.000 0.465 46 E N 2.704 122.995 120.200 0.152 0.000 2.260 46 E HA 0.105 4.457 4.350 0.004 0.000 0.266 46 E C -1.526 175.219 176.600 0.242 0.000 0.887 46 E CA -0.802 55.701 56.400 0.172 0.000 0.777 46 E CB 1.191 30.956 29.700 0.108 0.000 1.205 46 E HN 0.470 nan 8.360 nan 0.000 0.414 47 W N 5.680 127.043 121.300 0.106 0.000 2.264 47 W HA 0.116 4.777 4.660 0.001 0.000 0.331 47 W C -0.182 176.441 176.519 0.174 0.000 1.364 47 W CA 0.134 57.557 57.345 0.130 0.000 1.253 47 W CB 0.872 30.385 29.460 0.090 0.000 1.215 47 W HN 0.405 nan 8.180 nan 0.000 0.561 48 V N 4.904 124.536 119.914 -0.469 0.000 2.599 48 V HA 0.480 4.602 4.120 0.004 0.000 0.237 48 V C 0.812 176.357 176.094 -0.915 0.000 1.081 48 V CA 1.062 63.123 62.300 -0.398 0.000 1.107 48 V CB -0.617 31.227 31.823 0.035 0.000 0.808 48 V HN 0.712 nan 8.190 nan 0.000 0.486 49 A N -0.378 121.826 122.820 -1.026 0.000 2.586 49 A HA 0.776 5.098 4.320 0.004 0.000 0.290 49 A C -2.279 175.188 177.584 -0.195 0.000 1.086 49 A CA -0.340 51.229 52.037 -0.781 0.000 0.665 49 A CB 1.796 20.566 19.000 -0.382 0.000 1.279 49 A HN 0.291 nan 8.150 nan 0.000 0.423 50 L N 0.681 121.971 121.223 0.112 0.000 2.455 50 L HA 0.879 5.221 4.340 0.004 0.000 0.264 50 L C -0.969 175.956 176.870 0.093 0.000 0.968 50 L CA -0.297 54.629 54.840 0.144 0.000 0.827 50 L CB 1.582 43.818 42.059 0.296 0.000 1.317 50 L HN 0.971 nan 8.230 nan 0.000 0.407 51 I N 1.504 122.073 120.570 -0.001 0.000 3.869 51 I HA 0.444 4.616 4.170 0.004 0.000 0.260 51 I C 0.302 176.412 176.117 -0.012 0.000 1.160 51 I CA -0.328 60.982 61.300 0.018 0.000 1.248 51 I CB 1.563 39.582 38.000 0.032 0.000 1.393 51 I HN 0.876 nan 8.210 nan 0.000 0.473 52 D N -0.066 120.288 120.400 -0.076 0.000 2.149 52 D HA -0.158 4.485 4.640 0.004 0.000 0.206 52 D C 1.137 177.396 176.300 -0.067 0.000 0.967 52 D CA 1.407 55.338 54.000 -0.114 0.000 0.848 52 D CB -0.753 39.969 40.800 -0.131 0.000 0.998 52 D HN 0.625 nan 8.370 nan 0.000 0.474 53 D N -0.876 119.511 120.400 -0.021 0.000 2.355 53 D HA 0.163 4.805 4.640 0.004 0.000 0.218 53 D C 1.736 178.049 176.300 0.022 0.000 1.004 53 D CA 0.779 54.787 54.000 0.014 0.000 0.880 53 D CB -0.308 40.503 40.800 0.017 0.000 0.911 53 D HN 0.408 nan 8.370 nan 0.000 0.528 54 G N 0.159 108.967 108.800 0.013 0.000 2.148 54 G HA2 -0.320 3.642 3.960 0.004 0.000 0.254 54 G HA3 -0.320 3.642 3.960 0.004 0.000 0.254 54 G C 0.989 175.905 174.900 0.027 0.000 0.981 54 G CA 0.663 45.783 45.100 0.033 0.000 0.670 54 G HN 0.233 nan 8.290 nan 0.000 0.528 55 M N -0.843 118.765 119.600 0.014 0.000 2.435 55 M HA 0.227 4.709 4.480 0.004 0.000 0.265 55 M C 1.349 177.636 176.300 -0.020 0.000 1.104 55 M CA 0.861 56.163 55.300 0.004 0.000 1.140 55 M CB -0.221 32.383 32.600 0.006 0.000 1.372 55 M HN 0.106 nan 8.290 nan 0.000 0.456 56 R N 1.781 122.266 120.500 -0.025 0.000 2.310 56 R HA 0.441 4.783 4.340 0.004 0.000 0.324 56 R C -0.704 175.510 176.300 -0.144 0.000 0.955 56 R CA -0.122 55.919 56.100 -0.099 0.000 0.830 56 R CB 1.412 31.710 30.300 -0.004 0.000 1.154 56 R HN 0.172 nan 8.270 nan 0.000 0.458 57 K N 3.039 123.270 120.400 -0.282 0.000 2.270 57 K HA 0.441 4.763 4.320 0.004 0.000 0.255 57 K C -1.135 175.220 176.600 -0.407 0.000 0.936 57 K CA -0.622 55.539 56.287 -0.210 0.000 0.809 57 K CB 2.028 34.510 32.500 -0.029 0.000 1.131 57 K HN 0.366 nan 8.250 nan 0.000 0.427 58 Y N 0.636 120.907 120.300 -0.047 0.000 2.442 58 Y HA 0.359 4.911 4.550 0.003 0.000 0.344 58 Y C -0.396 175.458 175.900 -0.077 0.000 0.976 58 Y CA -0.953 57.222 58.100 0.124 0.000 1.040 58 Y CB 1.816 40.466 38.460 0.317 0.000 1.228 58 Y HN 0.581 nan 8.280 nan 0.000 0.451 59 H N -0.777 118.463 119.070 0.284 0.000 2.768 59 H HA 0.496 5.053 4.556 0.003 0.000 0.371 59 H C -0.488 174.927 175.328 0.144 0.000 1.151 59 H CA -1.193 54.877 56.048 0.038 0.000 1.165 59 H CB 1.758 31.530 29.762 0.017 0.000 1.722 59 H HN 0.628 nan 8.280 nan 0.000 0.543 60 S N 0.638 116.398 115.700 0.101 0.000 2.584 60 S HA -0.009 4.463 4.470 0.004 0.000 0.270 60 S C 0.522 175.252 174.600 0.217 0.000 1.346 60 S CA -0.419 57.958 58.200 0.294 0.000 1.018 60 S CB 0.698 64.034 63.200 0.227 0.000 0.899 60 S HN 0.639 nan 8.310 nan 0.000 0.542 61 D N 1.228 121.751 120.400 0.205 0.000 2.219 61 D HA -0.054 4.588 4.640 0.004 0.000 0.205 61 D C 1.890 178.249 176.300 0.099 0.000 0.970 61 D CA 1.256 55.338 54.000 0.137 0.000 0.851 61 D CB -0.486 40.387 40.800 0.122 0.000 0.943 61 D HN 0.584 nan 8.370 nan 0.000 0.488 62 S N -0.585 115.177 115.700 0.104 0.000 2.453 62 S HA -0.046 4.426 4.470 0.004 0.000 0.231 62 S C 1.573 176.210 174.600 0.062 0.000 1.005 62 S CA 0.681 58.928 58.200 0.078 0.000 0.949 62 S CB 0.071 63.323 63.200 0.086 0.000 0.774 62 S HN 0.052 nan 8.310 nan 0.000 0.510 63 M N -0.515 119.125 119.600 0.066 0.000 2.449 63 M HA 0.212 4.694 4.480 0.004 0.000 0.262 63 M C 0.905 177.210 176.300 0.009 0.000 1.152 63 M CA -0.207 55.120 55.300 0.044 0.000 1.104 63 M CB -1.150 31.484 32.600 0.057 0.000 1.416 63 M HN 0.482 nan 8.290 nan 0.000 0.519 64 W N 0.831 122.144 121.300 0.021 0.000 2.343 64 W HA 0.374 5.036 4.660 0.004 0.000 0.337 64 W C 1.231 177.706 176.519 -0.075 0.000 1.320 64 W CA 0.318 57.635 57.345 -0.048 0.000 1.290 64 W CB -1.103 28.367 29.460 0.016 0.000 1.206 64 W HN 0.710 nan 8.180 nan 0.000 0.565 65 G N 0.807 109.521 108.800 -0.143 0.000 2.284 65 G HA2 -0.319 3.643 3.960 0.004 0.000 0.247 65 G HA3 -0.319 3.643 3.960 0.004 0.000 0.247 65 G C 1.181 176.023 174.900 -0.097 0.000 1.012 65 G CA 0.944 45.979 45.100 -0.108 0.000 0.618 65 G HN 0.858 nan 8.290 nan 0.000 0.521 66 R N -0.200 120.247 120.500 -0.089 0.000 2.195 66 R HA 0.456 4.798 4.340 0.004 0.000 0.197 66 R C 1.234 177.480 176.300 -0.089 0.000 0.990 66 R CA 1.075 57.131 56.100 -0.073 0.000 1.048 66 R CB 0.584 30.857 30.300 -0.045 0.000 0.997 66 R HN 0.786 nan 8.270 nan 0.000 0.502 67 V N -1.103 118.753 119.914 -0.097 0.000 2.815 67 V HA 0.639 4.761 4.120 0.004 0.000 0.314 67 V C -0.772 175.273 176.094 -0.081 0.000 1.064 67 V CA -0.571 61.677 62.300 -0.087 0.000 0.952 67 V CB 2.146 33.931 31.823 -0.063 0.000 1.020 67 V HN -0.040 nan 8.190 nan 0.000 0.439 68 T N 5.553 120.095 114.554 -0.021 0.000 2.879 68 T HA 0.568 4.920 4.350 0.004 0.000 0.290 68 T C -0.481 174.310 174.700 0.152 0.000 0.993 68 T CA -0.089 62.059 62.100 0.081 0.000 0.975 68 T CB 1.436 70.309 68.868 0.008 0.000 0.981 68 T HN 0.913 nan 8.240 nan 0.000 0.439 69 I N 3.380 124.129 120.570 0.299 0.000 2.385 69 I HA 0.641 4.813 4.170 0.004 0.000 0.294 69 I C -0.182 176.074 176.117 0.232 0.000 0.988 69 I CA 0.106 61.556 61.300 0.251 0.000 1.265 69 I CB 0.749 38.866 38.000 0.195 0.000 1.388 69 I HN 0.880 nan 8.210 nan 0.000 0.480 70 S N 6.760 122.636 115.700 0.293 0.000 2.625 70 S HA 0.740 5.212 4.470 0.004 0.000 0.271 70 S C -1.043 173.783 174.600 0.377 0.000 1.161 70 S CA -1.111 57.259 58.200 0.284 0.000 0.820 70 S CB 2.042 65.388 63.200 0.243 0.000 1.137 70 S HN 0.856 nan 8.310 nan 0.000 0.470 71 R N -0.279 120.422 120.500 0.336 0.000 2.707 71 R HA 0.695 5.037 4.340 0.004 0.000 0.272 71 R C -2.381 174.124 176.300 0.341 0.000 1.011 71 R CA -0.663 55.645 56.100 0.346 0.000 0.893 71 R CB 1.552 32.020 30.300 0.281 0.000 1.233 71 R HN 0.568 nan 8.270 nan 0.000 0.464 72 D N 1.323 121.928 120.400 0.342 0.000 2.438 72 D HA 0.231 4.874 4.640 0.004 0.000 0.257 72 D C -0.259 176.194 176.300 0.255 0.000 1.148 72 D CA -0.577 53.584 54.000 0.268 0.000 0.902 72 D CB 0.974 41.940 40.800 0.276 0.000 1.062 72 D HN 0.519 nan 8.370 nan 0.000 0.518 73 N N 0.880 119.747 118.700 0.278 0.000 2.519 73 N HA -0.139 4.603 4.740 0.004 0.000 0.186 73 N C 1.584 177.198 175.510 0.174 0.000 1.062 73 N CA 0.725 53.967 53.050 0.319 0.000 0.910 73 N CB 0.183 38.811 38.487 0.234 0.000 0.958 73 N HN 0.482 nan 8.380 nan 0.000 0.445 74 S N -0.876 114.882 115.700 0.098 0.000 2.458 74 S HA 0.060 4.532 4.470 0.004 0.000 0.223 74 S C 1.690 176.296 174.600 0.009 0.000 1.019 74 S CA 0.814 59.037 58.200 0.039 0.000 0.937 74 S CB 0.020 63.239 63.200 0.032 0.000 0.788 74 S HN 0.314 nan 8.310 nan 0.000 0.511 75 K N 0.715 121.115 120.400 0.000 0.000 2.373 75 K HA 0.409 4.731 4.320 0.004 0.000 0.202 75 K C 0.485 176.962 176.600 -0.205 0.000 1.025 75 K CA 0.209 56.460 56.287 -0.061 0.000 1.115 75 K CB -0.922 31.574 32.500 -0.007 0.000 0.858 75 K HN 0.370 nan 8.250 nan 0.000 0.525 76 N N 0.964 119.476 118.700 -0.314 0.000 2.721 76 N HA -0.111 4.631 4.740 0.004 0.000 0.249 76 N C -0.768 173.987 175.510 -1.259 0.000 1.072 76 N CA 1.547 54.076 53.050 -0.869 0.000 0.710 76 N CB -1.873 36.276 38.487 -0.564 0.000 0.993 76 N HN 0.617 nan 8.380 nan 0.000 0.547 77 T N 0.027 114.062 114.554 -0.865 0.000 2.863 77 T HA 0.644 4.996 4.350 0.004 0.000 0.285 77 T C -0.148 174.308 174.700 -0.406 0.000 1.009 77 T CA -0.663 61.049 62.100 -0.646 0.000 0.989 77 T CB 2.438 70.988 68.868 -0.530 0.000 1.004 77 T HN 0.170 nan 8.240 nan 0.000 0.455 78 L N 3.043 124.077 121.223 -0.316 0.000 2.346 78 L HA 0.718 5.061 4.340 0.004 0.000 0.276 78 L C -1.795 175.042 176.870 -0.054 0.000 1.006 78 L CA -0.524 54.307 54.840 -0.015 0.000 0.817 78 L CB 0.872 42.961 42.059 0.050 0.000 1.272 78 L HN 0.629 nan 8.230 nan 0.000 0.421 79 Y N 4.371 124.932 120.300 0.436 0.000 2.570 79 Y HA 0.750 5.301 4.550 0.003 0.000 0.345 79 Y C -0.954 175.140 175.900 0.323 0.000 1.014 79 Y CA -0.933 57.383 58.100 0.359 0.000 1.063 79 Y CB 1.968 40.524 38.460 0.160 0.000 1.272 79 Y HN 0.501 nan 8.280 nan 0.000 0.477 80 L N 2.309 123.564 121.223 0.053 0.000 2.482 80 L HA 0.492 4.835 4.340 0.004 0.000 0.269 80 L C -1.277 175.429 176.870 -0.275 0.000 0.967 80 L CA -0.492 54.124 54.840 -0.374 0.000 0.851 80 L CB 1.757 43.048 42.059 -1.279 0.000 1.242 80 L HN 0.701 nan 8.230 nan 0.000 0.404 81 Q N 4.149 123.852 119.800 -0.163 0.000 2.293 81 Q HA 0.878 5.220 4.340 0.004 0.000 0.261 81 Q C -1.927 173.973 176.000 -0.167 0.000 0.960 81 Q CA -0.103 55.611 55.803 -0.148 0.000 0.882 81 Q CB 1.539 30.221 28.738 -0.093 0.000 1.275 81 Q HN 0.719 nan 8.270 nan 0.000 0.445 82 L N 1.863 123.058 121.223 -0.048 0.000 2.556 82 L HA 0.812 5.155 4.340 0.004 0.000 0.257 82 L C -1.053 175.801 176.870 -0.027 0.000 0.955 82 L CA -0.656 54.159 54.840 -0.041 0.000 0.850 82 L CB 2.135 44.167 42.059 -0.046 0.000 1.398 82 L HN 0.594 nan 8.230 nan 0.000 0.412 83 K N 0.132 120.524 120.400 -0.014 0.000 2.318 83 K HA 0.644 4.966 4.320 0.004 0.000 0.249 83 K C 0.716 177.314 176.600 -0.004 0.000 0.942 83 K CA -0.078 56.203 56.287 -0.010 0.000 0.808 83 K CB 1.403 33.901 32.500 -0.003 0.000 1.189 83 K HN 0.567 nan 8.250 nan 0.000 0.428 84 V N -0.627 119.279 119.914 -0.013 0.000 2.546 84 V HA -0.243 3.879 4.120 0.004 0.000 0.254 84 V C 1.577 177.670 176.094 -0.003 0.000 1.076 84 V CA 2.275 64.566 62.300 -0.016 0.000 1.087 84 V CB -0.896 30.907 31.823 -0.034 0.000 0.674 84 V HN 0.864 nan 8.190 nan 0.000 0.470 85 E N 0.371 120.574 120.200 0.005 0.000 2.427 85 E HA -0.045 4.308 4.350 0.004 0.000 0.196 85 E C 1.541 178.163 176.600 0.037 0.000 1.028 85 E CA 0.746 57.155 56.400 0.014 0.000 0.864 85 E CB -0.350 29.357 29.700 0.013 0.000 0.813 85 E HN 0.597 nan 8.360 nan 0.000 0.514 86 D N 0.404 120.836 120.400 0.053 0.000 2.363 86 D HA -0.030 4.612 4.640 0.004 0.000 0.220 86 D C -0.104 176.285 176.300 0.148 0.000 0.994 86 D CA 0.471 54.537 54.000 0.110 0.000 0.890 86 D CB -0.154 40.706 40.800 0.100 0.000 0.906 86 D HN 0.037 nan 8.370 nan 0.000 0.530 87 T N 1.554 116.159 114.554 0.085 0.000 2.792 87 T HA 0.369 4.722 4.350 0.004 0.000 0.286 87 T C 0.279 175.012 174.700 0.055 0.000 0.970 87 T CA 0.146 62.293 62.100 0.078 0.000 1.187 87 T CB 0.462 69.356 68.868 0.042 0.000 0.915 87 T HN 0.155 nan 8.240 nan 0.000 0.529 88 A N 3.916 126.774 122.820 0.063 0.000 2.515 88 A HA 0.679 5.001 4.320 0.004 0.000 0.292 88 A C -1.065 176.475 177.584 -0.072 0.000 1.065 88 A CA -1.028 50.964 52.037 -0.074 0.000 0.641 88 A CB 1.070 19.896 19.000 -0.290 0.000 1.306 88 A HN 0.741 nan 8.150 nan 0.000 0.441 89 M N 0.715 120.208 119.600 -0.179 0.000 2.144 89 M HA 0.705 5.187 4.480 0.004 0.000 0.356 89 M C -1.884 174.191 176.300 -0.376 0.000 1.217 89 M CA 0.010 55.179 55.300 -0.218 0.000 1.087 89 M CB 0.059 32.485 32.600 -0.290 0.000 1.609 89 M HN 0.456 nan 8.290 nan 0.000 0.467 90 F N 5.503 125.387 119.950 -0.111 0.000 2.385 90 F HA 0.470 4.999 4.527 0.003 0.000 0.360 90 F C -1.030 174.864 175.800 0.157 0.000 1.122 90 F CA -0.058 57.996 58.000 0.090 0.000 1.090 90 F CB 0.650 39.686 39.000 0.060 0.000 1.150 90 F HN 0.429 nan 8.300 nan 0.000 0.472 91 F N 2.426 122.663 119.950 0.479 0.000 2.422 91 F HA 0.422 4.951 4.527 0.003 0.000 0.333 91 F C 0.187 176.159 175.800 0.285 0.000 1.095 91 F CA -0.865 57.381 58.000 0.409 0.000 1.038 91 F CB 1.205 40.491 39.000 0.476 0.000 1.156 91 F HN 0.328 nan 8.300 nan 0.000 0.483 92 c N 3.924 122.650 118.600 0.210 0.000 2.273 92 c HA 0.890 5.462 4.570 0.004 0.000 0.328 92 c C -0.169 173.787 174.090 -0.224 0.000 1.275 92 c CA -0.285 55.842 56.329 -0.337 0.000 1.704 92 c CB -1.346 40.908 42.510 -0.427 0.000 2.326 92 c HN 0.854 nan 8.230 nan 0.000 0.517 93 A N 6.273 128.848 122.820 -0.408 0.000 2.414 93 A HA 0.781 5.103 4.320 0.004 0.000 0.306 93 A C -0.627 176.735 177.584 -0.370 0.000 1.054 93 A CA -0.668 50.983 52.037 -0.643 0.000 0.724 93 A CB 0.915 19.115 19.000 -1.334 0.000 1.267 93 A HN 0.947 nan 8.150 nan 0.000 0.418 94 R N 1.089 121.362 120.500 -0.379 0.000 2.357 94 R HA 0.353 4.695 4.340 0.004 0.000 0.296 94 R C -0.524 175.679 176.300 -0.161 0.000 1.052 94 R CA -0.304 55.634 56.100 -0.271 0.000 0.988 94 R CB 0.731 30.739 30.300 -0.485 0.000 1.025 94 R HN 0.750 nan 8.270 nan 0.000 0.469 95 E N 3.205 123.392 120.200 -0.023 0.000 2.223 95 E HA 0.206 4.559 4.350 0.004 0.000 0.282 95 E C -0.942 175.680 176.600 0.036 0.000 1.046 95 E CA -0.174 56.266 56.400 0.066 0.000 0.857 95 E CB 1.151 30.870 29.700 0.032 0.000 1.055 95 E HN 0.629 nan 8.360 nan 0.000 0.409 96 A N 3.656 126.481 122.820 0.010 0.000 2.498 96 A HA 0.555 4.877 4.320 0.004 0.000 0.239 96 A C 0.561 178.199 177.584 0.090 0.000 1.068 96 A CA 0.632 52.691 52.037 0.036 0.000 0.766 96 A CB 0.190 19.189 19.000 -0.002 0.000 1.003 96 A HN 0.729 nan 8.150 nan 0.000 0.497 97 G N -0.668 108.226 108.800 0.156 0.000 2.623 97 G HA2 0.808 4.770 3.960 0.004 0.000 0.290 97 G HA3 0.808 4.770 3.960 0.004 0.000 0.290 97 G C -0.381 174.509 174.900 -0.016 0.000 1.437 97 G CA 0.231 45.353 45.100 0.037 0.000 0.798 97 G HN 2.095 nan 8.290 nan 0.000 0.488 98 G N -1.053 107.697 108.800 -0.084 0.000 2.344 98 G HA2 0.544 4.507 3.960 0.004 0.000 0.282 98 G HA3 0.544 4.507 3.960 0.004 0.000 0.282 98 G C -2.735 172.121 174.900 -0.073 0.000 1.281 98 G CA 0.240 45.285 45.100 -0.092 0.000 0.877 98 G HN 0.647 nan 8.290 nan 0.000 0.494 99 P HA 0.169 nan 4.420 nan 0.000 0.259 99 P C 0.136 177.417 177.300 -0.031 0.000 1.480 99 P CA 0.158 63.232 63.100 -0.043 0.000 0.842 99 P CB -0.395 31.285 31.700 -0.034 0.000 1.513 100 M N 1.334 120.899 119.600 -0.058 0.000 2.135 100 M HA 0.090 4.572 4.480 0.004 0.000 0.345 100 M C 1.041 177.314 176.300 -0.044 0.000 1.340 100 M CA -0.125 55.070 55.300 -0.174 0.000 1.162 100 M CB 0.701 33.014 32.600 -0.478 0.000 1.570 100 M HN -0.180 nan 8.290 nan 0.000 0.454 101 D N 1.501 121.836 120.400 -0.109 0.000 2.327 101 D HA 0.044 4.686 4.640 0.004 0.000 0.205 101 D C 0.103 176.379 176.300 -0.041 0.000 0.989 101 D CA 0.505 54.476 54.000 -0.048 0.000 0.873 101 D CB 0.297 41.044 40.800 -0.089 0.000 0.955 101 D HN 0.314 nan 8.370 nan 0.000 0.515 102 V N 0.195 120.003 119.914 -0.175 0.000 2.588 102 V HA 0.478 4.600 4.120 0.004 0.000 0.304 102 V C -1.358 174.646 176.094 -0.151 0.000 1.042 102 V CA -0.935 61.291 62.300 -0.123 0.000 0.877 102 V CB 1.886 33.529 31.823 -0.299 0.000 0.996 102 V HN 0.051 nan 8.190 nan 0.000 0.425 103 W N 1.599 122.857 121.300 -0.070 0.000 2.936 103 W HA 0.757 5.418 4.660 0.002 0.000 0.338 103 W C 0.507 177.055 176.519 0.049 0.000 1.121 103 W CA -0.417 56.914 57.345 -0.024 0.000 1.209 103 W CB 2.124 31.534 29.460 -0.083 0.000 1.420 103 W HN 0.799 nan 8.180 nan 0.000 0.516 104 G N 0.036 109.061 108.800 0.375 0.000 2.522 104 G HA2 0.471 4.433 3.960 0.004 0.000 0.304 104 G HA3 0.471 4.433 3.960 0.004 0.000 0.304 104 G C 0.575 175.742 174.900 0.444 0.000 1.210 104 G CA -0.073 45.217 45.100 0.316 0.000 0.960 104 G HN 0.569 nan 8.290 nan 0.000 0.497 105 K N -1.061 119.522 120.400 0.304 0.000 2.432 105 K HA 0.490 4.812 4.320 0.004 0.000 0.196 105 K C 1.341 178.051 176.600 0.184 0.000 1.038 105 K CA 1.213 57.667 56.287 0.279 0.000 0.986 105 K CB -0.811 31.783 32.500 0.157 0.000 0.782 105 K HN 2.563 nan 8.250 nan 0.000 0.485 106 G N -1.443 107.403 108.800 0.076 0.000 2.705 106 G HA2 0.011 3.973 3.960 0.004 0.000 0.686 106 G HA3 0.011 3.973 3.960 0.004 0.000 0.686 106 G C -0.228 174.625 174.900 -0.078 0.000 1.285 106 G CA -0.103 44.826 45.100 -0.285 0.000 0.800 106 G HN 0.807 nan 8.290 nan 0.000 0.611 107 T N 0.158 114.707 114.554 -0.008 0.000 2.841 107 T HA 0.676 5.028 4.350 0.004 0.000 0.285 107 T C 0.377 175.117 174.700 0.066 0.000 0.991 107 T CA 0.668 62.802 62.100 0.056 0.000 0.966 107 T CB 1.315 70.249 68.868 0.109 0.000 0.962 107 T HN 1.556 nan 8.240 nan 0.000 0.438 108 T N 3.851 118.431 114.554 0.043 0.000 2.771 108 T HA 0.576 4.928 4.350 0.004 0.000 0.291 108 T C -0.558 174.196 174.700 0.090 0.000 0.954 108 T CA -0.464 61.673 62.100 0.061 0.000 1.045 108 T CB 0.249 69.132 68.868 0.024 0.000 0.917 108 T HN 0.374 nan 8.240 nan 0.000 0.484 109 V N 6.079 126.081 119.914 0.147 0.000 2.357 109 V HA 0.400 4.522 4.120 0.004 0.000 0.284 109 V C 0.326 176.478 176.094 0.097 0.000 1.018 109 V CA -0.727 61.642 62.300 0.116 0.000 0.841 109 V CB 1.590 33.501 31.823 0.146 0.000 0.991 109 V HN 1.057 nan 8.190 nan 0.000 0.437 110 T N 4.704 119.295 114.554 0.062 0.000 2.801 110 T HA 0.420 4.772 4.350 0.004 0.000 0.306 110 T C -0.178 174.545 174.700 0.038 0.000 1.020 110 T CA -0.339 61.795 62.100 0.057 0.000 0.948 110 T CB 1.177 70.083 68.868 0.064 0.000 0.962 110 T HN 0.306 nan 8.240 nan 0.000 0.465 111 V N 3.530 123.463 119.914 0.031 0.000 2.348 111 V HA 0.687 4.809 4.120 0.004 0.000 0.270 111 V C 0.256 176.344 176.094 -0.010 0.000 1.037 111 V CA -0.274 62.030 62.300 0.007 0.000 0.872 111 V CB 0.924 32.750 31.823 0.004 0.000 1.002 111 V HN 0.904 nan 8.190 nan 0.000 0.464 112 S N 2.570 118.254 115.700 -0.028 0.000 2.537 112 S HA 0.363 4.835 4.470 0.004 0.000 0.271 112 S C 0.832 175.368 174.600 -0.107 0.000 1.148 112 S CA 0.112 58.268 58.200 -0.073 0.000 0.868 112 S CB 2.155 65.325 63.200 -0.050 0.000 1.115 112 S HN 0.902 nan 8.310 nan 0.000 0.461 113 S N 2.937 118.537 115.700 -0.167 0.000 2.446 113 S HA 0.329 4.801 4.470 0.004 0.000 0.225 113 S C 1.334 175.797 174.600 -0.228 0.000 1.016 113 S CA 0.924 59.027 58.200 -0.161 0.000 0.943 113 S CB -0.482 62.628 63.200 -0.150 0.000 0.786 113 S HN 2.329 nan 8.310 nan 0.000 0.508 114 A N 0.462 123.009 122.820 -0.455 0.000 2.872 114 A HA -0.143 4.179 4.320 0.004 0.000 0.273 114 A C 0.605 177.877 177.584 -0.520 0.000 1.442 114 A CA 0.795 52.396 52.037 -0.726 0.000 0.801 114 A CB -2.540 16.350 19.000 -0.182 0.000 1.031 114 A HN 0.856 nan 8.150 nan 0.000 0.582 115 S N 0.596 116.039 115.700 -0.429 0.000 2.489 115 S HA 0.507 4.980 4.470 0.004 0.000 0.277 115 S C 0.743 175.331 174.600 -0.020 0.000 1.230 115 S CA 0.506 58.618 58.200 -0.147 0.000 1.053 115 S CB 0.201 63.344 63.200 -0.096 0.000 0.955 115 S HN 0.820 nan 8.310 nan 0.000 0.488 116 T N 5.284 119.942 114.554 0.172 0.000 2.923 116 T HA 0.073 4.426 4.350 0.004 0.000 0.304 116 T C -0.175 174.673 174.700 0.247 0.000 1.044 116 T CA 0.528 62.815 62.100 0.312 0.000 1.141 116 T CB 0.010 69.017 68.868 0.232 0.000 1.023 116 T HN 0.480 nan 8.240 nan 0.000 0.533 117 K N 1.642 122.237 120.400 0.325 0.000 2.541 117 K HA 0.527 4.849 4.320 0.004 0.000 0.250 117 K C 0.252 176.972 176.600 0.200 0.000 0.950 117 K CA -0.335 56.084 56.287 0.221 0.000 0.805 117 K CB 1.752 34.373 32.500 0.201 0.000 1.166 117 K HN 0.706 nan 8.250 nan 0.000 0.430 118 G N 3.587 112.472 108.800 0.142 0.000 2.569 118 G HA2 0.311 4.273 3.960 0.004 0.000 0.249 118 G HA3 0.311 4.273 3.960 0.004 0.000 0.249 118 G C -2.251 172.636 174.900 -0.022 0.000 1.216 118 G CA -0.882 44.259 45.100 0.068 0.000 0.845 118 G HN 0.398 nan 8.290 nan 0.000 0.568 119 P HA 0.271 nan 4.420 nan 0.000 0.276 119 P C -0.494 176.762 177.300 -0.073 0.000 1.261 119 P CA -0.459 62.618 63.100 -0.038 0.000 0.800 119 P CB 1.454 33.091 31.700 -0.104 0.000 1.066 120 S N -0.074 115.575 115.700 -0.086 0.000 2.437 120 S HA 0.383 4.855 4.470 0.004 0.000 0.305 120 S C -0.291 174.029 174.600 -0.466 0.000 1.109 120 S CA -0.557 57.468 58.200 -0.291 0.000 1.099 120 S CB 0.413 63.510 63.200 -0.172 0.000 1.004 120 S HN 0.154 nan 8.310 nan 0.000 0.475 121 V N 5.286 124.844 119.914 -0.593 0.000 2.370 121 V HA 0.550 4.672 4.120 0.004 0.000 0.283 121 V C -0.992 174.724 176.094 -0.630 0.000 1.023 121 V CA -0.539 61.492 62.300 -0.449 0.000 0.857 121 V CB 0.453 32.133 31.823 -0.239 0.000 0.985 121 V HN 0.716 nan 8.190 nan 0.000 0.443 122 F N 5.897 125.867 119.950 0.035 0.000 2.532 122 F HA 0.645 5.175 4.527 0.005 0.000 0.321 122 F C -2.221 173.613 175.800 0.058 0.000 1.089 122 F CA -2.899 55.125 58.000 0.041 0.000 0.926 122 F CB 2.088 41.112 39.000 0.041 0.000 1.168 122 F HN 0.284 nan 8.300 nan 0.000 0.459 123 P HA 0.242 nan 4.420 nan 0.000 0.279 123 P C -0.860 176.550 177.300 0.184 0.000 1.239 123 P CA -0.176 63.038 63.100 0.192 0.000 0.789 123 P CB 1.192 32.988 31.700 0.159 0.000 0.933 124 L N 2.360 123.692 121.223 0.182 0.000 2.360 124 L HA 0.414 4.756 4.340 0.004 0.000 0.265 124 L C 1.012 177.950 176.870 0.113 0.000 1.066 124 L CA -0.884 54.037 54.840 0.135 0.000 0.929 124 L CB 0.399 42.539 42.059 0.135 0.000 1.306 124 L HN 0.394 nan 8.230 nan 0.000 0.434 125 A N 5.092 127.968 122.820 0.092 0.000 2.555 125 A HA 0.273 4.595 4.320 0.004 0.000 0.233 125 A C -1.950 175.662 177.584 0.047 0.000 1.060 125 A CA -0.700 51.382 52.037 0.076 0.000 0.759 125 A CB -0.540 18.498 19.000 0.064 0.000 0.995 125 A HN 0.453 nan 8.150 nan 0.000 0.506 126 P HA 0.290 nan 4.420 nan 0.000 0.263 126 P C -0.325 176.977 177.300 0.003 0.000 1.195 126 P CA 0.746 63.849 63.100 0.005 0.000 0.762 126 P CB 0.420 32.121 31.700 0.001 0.000 0.799 127 S N 0.993 116.688 115.700 -0.008 0.000 2.561 127 S HA 0.581 5.053 4.470 0.004 0.000 0.303 127 S C 1.030 175.620 174.600 -0.016 0.000 1.110 127 S CA -0.181 58.014 58.200 -0.008 0.000 1.034 127 S CB 0.965 64.162 63.200 -0.006 0.000 1.010 127 S HN 0.393 nan 8.310 nan 0.000 0.482 128 S N 1.514 117.207 115.700 -0.013 0.000 2.524 128 S HA 0.143 4.616 4.470 0.004 0.000 0.216 128 S C 1.703 176.295 174.600 -0.013 0.000 0.987 128 S CA 0.653 58.844 58.200 -0.015 0.000 0.909 128 S CB -0.228 62.966 63.200 -0.010 0.000 0.781 128 S HN 0.678 nan 8.310 nan 0.000 0.521 129 K N 1.843 122.237 120.400 -0.011 0.000 2.074 129 K HA 0.012 4.334 4.320 0.004 0.000 0.209 129 K C 1.476 178.068 176.600 -0.013 0.000 1.048 129 K CA 1.391 57.671 56.287 -0.011 0.000 0.926 129 K CB -0.417 32.077 32.500 -0.010 0.000 0.713 129 K HN 0.516 nan 8.250 nan 0.000 0.444 134 S N -0.305 115.386 115.700 -0.016 0.000 2.552 134 S HA 0.901 5.373 4.470 0.004 0.000 0.271 134 S C 1.346 175.938 174.600 -0.013 0.000 1.168 134 S CA 0.294 58.487 58.200 -0.013 0.000 1.026 134 S CB -0.623 62.570 63.200 -0.011 0.000 1.120 134 S HN 2.552 nan 8.310 nan 0.000 0.514 135 G N -1.012 107.782 108.800 -0.010 0.000 2.574 135 G HA2 0.255 4.218 3.960 0.004 0.000 0.282 135 G HA3 0.255 4.218 3.960 0.004 0.000 0.282 135 G C 1.377 176.272 174.900 -0.008 0.000 1.257 135 G CA 1.410 46.505 45.100 -0.008 0.000 0.956 135 G HN 2.561 nan 8.290 nan 0.000 0.560 136 G N -3.358 105.438 108.800 -0.006 0.000 2.320 136 G HA2 0.330 4.292 3.960 0.004 0.000 0.242 136 G HA3 0.330 4.292 3.960 0.004 0.000 0.242 136 G C 1.264 176.157 174.900 -0.011 0.000 1.033 136 G CA 1.853 46.950 45.100 -0.006 0.000 0.620 136 G HN 2.897 nan 8.290 nan 0.000 0.517 137 T N -0.704 113.839 114.554 -0.019 0.000 2.945 137 T HA 1.018 5.370 4.350 0.004 0.000 0.286 137 T C -0.066 174.611 174.700 -0.039 0.000 1.025 137 T CA 0.349 62.430 62.100 -0.033 0.000 1.039 137 T CB 1.620 70.466 68.868 -0.036 0.000 1.068 137 T HN 1.914 nan 8.240 nan 0.000 0.497 138 A N 0.586 123.368 122.820 -0.064 0.000 2.414 138 A HA 0.868 5.190 4.320 0.004 0.000 0.306 138 A C -0.221 177.298 177.584 -0.108 0.000 1.054 138 A CA -0.280 51.715 52.037 -0.070 0.000 0.724 138 A CB 1.017 19.979 19.000 -0.064 0.000 1.267 138 A HN 1.693 nan 8.150 nan 0.000 0.418 139 A N 1.724 124.493 122.820 -0.085 0.000 2.276 139 A HA 0.711 5.033 4.320 0.004 0.000 0.316 139 A C -0.426 177.102 177.584 -0.093 0.000 1.229 139 A CA -0.357 51.622 52.037 -0.097 0.000 0.851 139 A CB -0.084 18.887 19.000 -0.048 0.000 1.165 139 A HN 1.857 nan 8.150 nan 0.000 0.513 140 L N 0.649 121.780 121.223 -0.153 0.000 2.350 140 L HA 1.087 5.429 4.340 0.004 0.000 0.260 140 L C 0.094 176.917 176.870 -0.078 0.000 1.015 140 L CA -0.240 54.544 54.840 -0.092 0.000 0.821 140 L CB 1.798 43.798 42.059 -0.097 0.000 1.370 140 L HN 0.873 nan 8.230 nan 0.000 0.416 141 G N -0.903 107.981 108.800 0.140 0.000 2.706 141 G HA2 0.601 4.563 3.960 0.004 0.000 0.307 141 G HA3 0.601 4.563 3.960 0.004 0.000 0.307 141 G C -1.935 173.265 174.900 0.500 0.000 1.307 141 G CA -0.575 44.747 45.100 0.369 0.000 0.790 141 G HN 0.777 nan 8.290 nan 0.000 0.503 142 c N -0.167 118.705 118.600 0.452 0.000 2.446 142 c HA 0.610 5.182 4.570 0.004 0.000 0.329 142 c C -0.475 173.739 174.090 0.206 0.000 1.166 142 c CA -0.574 55.903 56.329 0.246 0.000 1.341 142 c CB 0.412 42.959 42.510 0.061 0.000 1.970 142 c HN 0.730 nan 8.230 nan 0.000 0.452 143 L N 5.393 126.733 121.223 0.195 0.000 2.260 143 L HA 0.584 4.926 4.340 0.004 0.000 0.289 143 L C -0.369 176.601 176.870 0.168 0.000 1.057 143 L CA 0.386 55.349 54.840 0.205 0.000 0.811 143 L CB 0.900 43.113 42.059 0.256 0.000 1.184 143 L HN 0.517 nan 8.230 nan 0.000 0.429 144 V N 6.214 126.223 119.914 0.157 0.000 2.240 144 V HA 0.364 4.486 4.120 0.004 0.000 0.265 144 V C 0.426 176.664 176.094 0.239 0.000 1.073 144 V CA -0.642 61.735 62.300 0.128 0.000 0.857 144 V CB 0.159 32.030 31.823 0.080 0.000 1.114 144 V HN 0.677 nan 8.190 nan 0.000 0.469 145 K N 2.180 122.700 120.400 0.199 0.000 2.098 145 K HA 0.299 4.622 4.320 0.004 0.000 0.258 145 K C -0.181 176.525 176.600 0.176 0.000 0.973 145 K CA -0.598 55.814 56.287 0.209 0.000 0.898 145 K CB 0.791 33.461 32.500 0.284 0.000 1.057 145 K HN 0.638 nan 8.250 nan 0.000 0.447 146 D N 2.070 122.529 120.400 0.098 0.000 2.890 146 D HA -0.233 4.409 4.640 0.004 0.000 0.226 146 D C -0.878 175.479 176.300 0.096 0.000 1.207 146 D CA 1.165 55.197 54.000 0.053 0.000 0.764 146 D CB -1.280 39.560 40.800 0.067 0.000 0.948 146 D HN 0.406 nan 8.370 nan 0.000 0.404 147 Y N -2.052 118.276 120.300 0.047 0.000 2.509 147 Y HA 0.623 5.176 4.550 0.004 0.000 0.341 147 Y C 0.114 176.134 175.900 0.199 0.000 1.038 147 Y CA -1.531 56.548 58.100 -0.036 0.000 1.089 147 Y CB 0.828 39.068 38.460 -0.366 0.000 1.241 147 Y HN -0.091 nan 8.280 nan 0.000 0.468 148 F N 2.522 122.646 119.950 0.291 0.000 2.304 148 F HA 0.503 5.032 4.527 0.003 0.000 0.267 148 F C -2.049 174.041 175.800 0.483 0.000 1.062 148 F CA -0.880 57.319 58.000 0.331 0.000 1.112 148 F CB -0.705 38.413 39.000 0.196 0.000 1.118 148 F HN 0.388 nan 8.300 nan 0.000 0.575 149 P HA 0.037 nan 4.420 nan 0.000 0.267 149 P C 0.448 177.750 177.300 0.003 0.000 1.209 149 P CA 0.423 63.385 63.100 -0.230 0.000 0.763 149 P CB 0.530 32.204 31.700 -0.043 0.000 0.816 150 E N 3.379 123.410 120.200 -0.283 0.000 2.169 150 E HA -0.158 4.194 4.350 0.004 0.000 0.202 150 E C -0.997 175.572 176.600 -0.052 0.000 1.016 150 E CA 1.475 57.669 56.400 -0.344 0.000 0.817 150 E CB -1.649 27.709 29.700 -0.570 0.000 0.736 150 E HN 0.544 nan 8.360 nan 0.000 0.462 151 P HA 0.055 nan 4.420 nan 0.000 0.268 151 P C -0.641 176.620 177.300 -0.065 0.000 1.282 151 P CA 0.312 63.370 63.100 -0.070 0.000 0.880 151 P CB 0.636 32.281 31.700 -0.092 0.000 0.971 152 V N 4.614 124.448 119.914 -0.135 0.000 2.495 152 V HA 0.354 4.476 4.120 0.004 0.000 0.298 152 V C 0.295 176.304 176.094 -0.141 0.000 1.031 152 V CA -0.104 62.048 62.300 -0.248 0.000 0.871 152 V CB 2.251 33.658 31.823 -0.692 0.000 0.988 152 V HN 0.421 nan 8.190 nan 0.000 0.432 153 T N 4.821 119.303 114.554 -0.120 0.000 2.797 153 T HA 0.704 5.056 4.350 0.004 0.000 0.279 153 T C -0.332 174.309 174.700 -0.099 0.000 0.991 153 T CA -0.288 61.760 62.100 -0.086 0.000 0.979 153 T CB 1.594 70.418 68.868 -0.074 0.000 0.943 153 T HN 0.377 nan 8.240 nan 0.000 0.444 163 S N -0.736 114.991 115.700 0.044 0.000 3.490 163 S HA -0.131 4.341 4.470 0.004 0.000 0.301 163 S C 1.286 175.902 174.600 0.026 0.000 1.233 163 S CA 1.771 59.980 58.200 0.015 0.000 0.914 163 S CB -1.459 61.744 63.200 0.005 0.000 1.047 163 S HN 1.159 nan 8.310 nan 0.000 0.602 164 G N -0.245 108.588 108.800 0.055 0.000 2.213 164 G HA2 -0.056 3.906 3.960 0.004 0.000 0.226 164 G HA3 -0.056 3.906 3.960 0.004 0.000 0.226 164 G C 0.865 175.802 174.900 0.062 0.000 0.992 164 G CA 0.839 45.971 45.100 0.054 0.000 0.632 164 G HN 1.715 nan 8.290 nan 0.000 0.511 165 A N -0.450 122.411 122.820 0.068 0.000 2.121 165 A HA 0.514 4.836 4.320 0.004 0.000 0.218 165 A C 1.172 178.805 177.584 0.082 0.000 1.154 165 A CA 1.335 53.409 52.037 0.062 0.000 0.679 165 A CB 0.028 19.060 19.000 0.054 0.000 0.795 165 A HN 0.949 nan 8.150 nan 0.000 0.458 166 L N 0.412 121.709 121.223 0.123 0.000 2.319 166 L HA 0.356 4.698 4.340 0.004 0.000 0.281 166 L C 0.936 177.867 176.870 0.103 0.000 1.005 166 L CA 0.252 55.168 54.840 0.127 0.000 0.828 166 L CB 1.903 44.086 42.059 0.207 0.000 1.227 166 L HN 0.416 nan 8.230 nan 0.000 0.415 167 T N -2.456 112.120 114.554 0.038 0.000 3.010 167 T HA 0.134 4.486 4.350 0.004 0.000 0.253 167 T C 0.694 175.362 174.700 -0.054 0.000 0.939 167 T CA -0.134 61.968 62.100 0.003 0.000 0.910 167 T CB 0.301 69.171 68.868 0.003 0.000 1.226 167 T HN 0.339 nan 8.240 nan 0.000 0.508 168 S N 1.764 117.434 115.700 -0.049 0.000 2.455 168 S HA 0.613 5.085 4.470 0.004 0.000 0.278 168 S C 0.782 175.320 174.600 -0.104 0.000 1.216 168 S CA 0.388 58.546 58.200 -0.070 0.000 1.055 168 S CB 0.070 63.247 63.200 -0.038 0.000 0.939 168 S HN 1.154 nan 8.310 nan 0.000 0.494 172 H N 2.319 121.331 119.070 -0.096 0.000 2.970 172 H HA 0.440 4.998 4.556 0.004 0.000 0.315 172 H C -0.646 174.602 175.328 -0.134 0.000 0.992 172 H CA -0.350 55.585 56.048 -0.188 0.000 1.363 172 H CB 2.222 31.809 29.762 -0.292 0.000 1.532 172 H HN 0.565 nan 8.280 nan 0.000 0.514 173 T N 4.952 119.491 114.554 -0.026 0.000 2.743 173 T HA 0.251 4.603 4.350 0.004 0.000 0.292 173 T C 0.353 175.037 174.700 -0.027 0.000 0.972 173 T CA -0.450 61.698 62.100 0.079 0.000 0.967 173 T CB 0.031 68.963 68.868 0.106 0.000 0.926 173 T HN 0.173 nan 8.240 nan 0.000 0.459 174 F N 3.996 124.023 119.950 0.128 0.000 2.418 174 F HA 0.371 4.901 4.527 0.005 0.000 0.341 174 F C -1.581 174.277 175.800 0.096 0.000 1.120 174 F CA -2.228 55.834 58.000 0.103 0.000 1.232 174 F CB 0.081 39.136 39.000 0.092 0.000 1.175 174 F HN 0.355 nan 8.300 nan 0.000 0.569 175 P HA 0.174 nan 4.420 nan 0.000 0.269 175 P C -0.999 176.421 177.300 0.199 0.000 1.215 175 P CA -0.388 62.816 63.100 0.173 0.000 0.780 175 P CB 0.463 32.242 31.700 0.132 0.000 0.898 176 A N 2.347 125.273 122.820 0.176 0.000 2.407 176 A HA 0.282 4.604 4.320 0.004 0.000 0.248 176 A C -0.039 177.658 177.584 0.188 0.000 1.082 176 A CA -0.315 51.841 52.037 0.198 0.000 0.785 176 A CB 0.087 19.206 19.000 0.198 0.000 1.020 176 A HN 0.452 nan 8.150 nan 0.000 0.489 177 V N 3.787 123.794 119.914 0.155 0.000 2.465 177 V HA 0.453 4.576 4.120 0.004 0.000 0.279 177 V C -0.397 175.743 176.094 0.076 0.000 1.045 177 V CA -0.633 61.729 62.300 0.103 0.000 0.938 177 V CB 1.097 32.950 31.823 0.050 0.000 0.986 177 V HN 0.840 nan 8.190 nan 0.000 0.467 178 L N 7.535 128.772 121.223 0.023 0.000 2.261 178 L HA 0.463 4.805 4.340 0.004 0.000 0.289 178 L C 0.298 177.079 176.870 -0.148 0.000 1.059 178 L CA 0.481 55.183 54.840 -0.230 0.000 0.816 178 L CB 1.024 42.946 42.059 -0.229 0.000 1.191 178 L HN 0.786 nan 8.230 nan 0.000 0.431 179 Q N 2.185 121.882 119.800 -0.172 0.000 2.407 179 Q HA 0.364 4.706 4.340 0.004 0.000 0.214 179 Q C 0.632 176.581 176.000 -0.086 0.000 1.043 179 Q CA -0.117 55.627 55.803 -0.097 0.000 0.983 179 Q CB 0.613 29.302 28.738 -0.082 0.000 1.211 179 Q HN 0.839 nan 8.270 nan 0.000 0.564 183 G N 1.523 110.265 108.800 -0.096 0.000 2.179 183 G HA2 -0.144 3.818 3.960 0.004 0.000 0.220 183 G HA3 -0.144 3.818 3.960 0.004 0.000 0.220 183 G C -0.159 174.679 174.900 -0.104 0.000 0.990 183 G CA 0.137 45.177 45.100 -0.101 0.000 0.646 183 G HN 0.716 nan 8.290 nan 0.000 0.517 184 L N -0.054 121.082 121.223 -0.144 0.000 2.352 184 L HA 0.712 5.055 4.340 0.004 0.000 0.269 184 L C 0.333 176.964 176.870 -0.398 0.000 1.034 184 L CA -1.503 53.250 54.840 -0.146 0.000 0.806 184 L CB 0.912 42.952 42.059 -0.031 0.000 1.244 184 L HN 0.060 nan 8.230 nan 0.000 0.447 185 Y N -0.075 120.028 120.300 -0.329 0.000 2.352 185 Y HA 0.442 4.995 4.550 0.004 0.000 0.326 185 Y C 0.315 175.823 175.900 -0.655 0.000 1.166 185 Y CA -0.263 57.477 58.100 -0.600 0.000 1.182 185 Y CB 1.859 39.714 38.460 -1.009 0.000 1.216 185 Y HN 0.387 nan 8.280 nan 0.000 0.474 186 S N 3.129 118.739 115.700 -0.150 0.000 2.614 186 S HA 0.632 5.105 4.470 0.004 0.000 0.275 186 S C -1.582 173.114 174.600 0.159 0.000 1.161 186 S CA -0.708 57.519 58.200 0.045 0.000 0.969 186 S CB 0.978 64.206 63.200 0.046 0.000 1.059 186 S HN 0.618 nan 8.310 nan 0.000 0.482 187 L N 2.251 123.635 121.223 0.268 0.000 2.376 187 L HA 0.875 5.217 4.340 0.004 0.000 0.258 187 L C -1.136 175.873 176.870 0.232 0.000 1.013 187 L CA -0.243 54.757 54.840 0.266 0.000 0.822 187 L CB 2.200 44.467 42.059 0.347 0.000 1.388 187 L HN 0.605 nan 8.230 nan 0.000 0.413 188 S N 1.200 117.051 115.700 0.253 0.000 2.536 188 S HA 0.622 5.094 4.470 0.004 0.000 0.287 188 S C -1.227 173.614 174.600 0.402 0.000 1.101 188 S CA -0.530 57.830 58.200 0.266 0.000 0.950 188 S CB 1.808 65.101 63.200 0.155 0.000 1.056 188 S HN 0.619 nan 8.310 nan 0.000 0.481 189 S N 2.168 118.103 115.700 0.393 0.000 2.605 189 S HA 0.730 5.202 4.470 0.004 0.000 0.308 189 S C -0.705 174.212 174.600 0.529 0.000 1.113 189 S CA -0.602 57.883 58.200 0.475 0.000 1.049 189 S CB 0.383 63.863 63.200 0.466 0.000 1.001 189 S HN 0.733 nan 8.310 nan 0.000 0.480 190 V N 2.542 122.682 119.914 0.376 0.000 2.864 190 V HA 0.982 5.105 4.120 0.004 0.000 0.314 190 V C -0.536 175.455 176.094 -0.171 0.000 1.073 190 V CA -0.755 61.626 62.300 0.134 0.000 0.956 190 V CB 1.508 33.453 31.823 0.203 0.000 1.023 190 V HN 0.668 nan 8.190 nan 0.000 0.435 191 V N 2.584 122.222 119.914 -0.459 0.000 2.841 191 V HA 0.773 4.895 4.120 0.004 0.000 0.310 191 V C -0.040 175.829 176.094 -0.375 0.000 1.090 191 V CA 0.345 62.315 62.300 -0.550 0.000 0.930 191 V CB 2.734 33.937 31.823 -1.033 0.000 1.014 191 V HN 1.333 nan 8.190 nan 0.000 0.425 192 T N 3.878 118.286 114.554 -0.243 0.000 2.749 192 T HA 0.743 5.095 4.350 0.004 0.000 0.287 192 T C -0.444 174.128 174.700 -0.213 0.000 0.970 192 T CA -0.432 61.560 62.100 -0.181 0.000 0.980 192 T CB 1.089 69.909 68.868 -0.080 0.000 0.924 192 T HN 1.236 nan 8.240 nan 0.000 0.456 193 V N -0.106 119.662 119.914 -0.243 0.000 3.001 193 V HA 0.869 4.992 4.120 0.004 0.000 0.314 193 V C -2.935 173.096 176.094 -0.104 0.000 1.099 193 V CA -3.273 58.892 62.300 -0.224 0.000 0.989 193 V CB 1.857 33.376 31.823 -0.506 0.000 1.040 193 V HN 0.676 nan 8.190 nan 0.000 0.434 194 P HA 0.261 nan 4.420 nan 0.000 0.276 194 P C 0.647 177.955 177.300 0.013 0.000 1.230 194 P CA 0.098 63.196 63.100 -0.002 0.000 0.776 194 P CB 1.375 33.087 31.700 0.021 0.000 0.888 195 S N 1.711 117.414 115.700 0.005 0.000 2.419 195 S HA -0.139 4.333 4.470 0.004 0.000 0.235 195 S C 1.798 176.418 174.600 0.033 0.000 1.019 195 S CA 1.696 59.904 58.200 0.014 0.000 0.982 195 S CB -0.730 62.473 63.200 0.005 0.000 0.789 195 S HN 0.602 nan 8.310 nan 0.000 0.490 196 S N 2.228 117.949 115.700 0.034 0.000 2.383 196 S HA -0.112 4.360 4.470 0.004 0.000 0.227 196 S C 2.158 176.790 174.600 0.053 0.000 1.026 196 S CA 1.117 59.339 58.200 0.036 0.000 0.981 196 S CB -0.595 62.623 63.200 0.029 0.000 0.818 196 S HN 0.747 nan 8.310 nan 0.000 0.472 197 S N 2.021 117.770 115.700 0.082 0.000 2.428 197 S HA 0.035 4.507 4.470 0.004 0.000 0.230 197 S C 1.705 176.392 174.600 0.144 0.000 1.014 197 S CA 0.316 58.588 58.200 0.120 0.000 0.957 197 S CB -0.626 62.697 63.200 0.205 0.000 0.784 197 S HN 0.194 nan 8.310 nan 0.000 0.499 198 L N 2.381 123.692 121.223 0.147 0.000 2.054 198 L HA -0.086 4.256 4.340 0.004 0.000 0.220 198 L C 2.635 179.567 176.870 0.102 0.000 1.081 198 L CA 2.027 56.955 54.840 0.146 0.000 0.780 198 L CB -1.469 40.647 42.059 0.095 0.000 0.893 198 L HN 0.572 nan 8.230 nan 0.000 0.438 199 G N -2.748 106.090 108.800 0.064 0.000 2.838 199 G HA2 0.049 4.011 3.960 0.004 0.000 0.210 199 G HA3 0.049 4.011 3.960 0.004 0.000 0.210 199 G C 0.684 175.598 174.900 0.023 0.000 1.153 199 G CA 0.721 45.845 45.100 0.041 0.000 0.778 199 G HN 0.466 nan 8.290 nan 0.000 0.539 206 Y N 2.166 122.540 120.300 0.123 0.000 2.328 206 Y HA 0.782 5.334 4.550 0.004 0.000 0.336 206 Y C 0.098 176.154 175.900 0.259 0.000 0.960 206 Y CA -1.356 56.873 58.100 0.216 0.000 1.134 206 Y CB 1.669 40.256 38.460 0.212 0.000 1.166 206 Y HN 0.722 nan 8.280 nan 0.000 0.464 207 I N 3.795 124.589 120.570 0.373 0.000 2.466 207 I HA 0.382 4.554 4.170 0.004 0.000 0.289 207 I C -0.697 175.355 176.117 -0.108 0.000 1.026 207 I CA -0.797 60.580 61.300 0.129 0.000 1.078 207 I CB 1.387 39.412 38.000 0.042 0.000 1.249 207 I HN 0.705 nan 8.210 nan 0.000 0.429 208 c N 3.028 121.306 118.600 -0.536 0.000 2.350 208 c HA 0.613 5.185 4.570 0.004 0.000 0.348 208 c C -0.195 173.584 174.090 -0.519 0.000 1.260 208 c CA -0.764 54.929 56.329 -1.060 0.000 1.966 208 c CB -0.341 41.208 42.510 -1.600 0.000 2.380 208 c HN 0.825 nan 8.230 nan 0.000 0.535 209 N N 2.337 120.770 118.700 -0.445 0.000 2.546 209 N HA 0.509 5.251 4.740 0.004 0.000 0.238 209 N C -0.903 174.463 175.510 -0.239 0.000 0.984 209 N CA -0.458 52.440 53.050 -0.253 0.000 0.935 209 N CB 1.576 39.965 38.487 -0.162 0.000 1.122 209 N HN 0.646 nan 8.380 nan 0.000 0.510 210 V N 1.967 121.756 119.914 -0.209 0.000 2.407 210 V HA 0.373 4.495 4.120 0.004 0.000 0.278 210 V C -0.063 175.954 176.094 -0.130 0.000 1.037 210 V CA -0.666 61.528 62.300 -0.177 0.000 0.900 210 V CB 1.084 32.798 31.823 -0.181 0.000 0.983 210 V HN 0.671 nan 8.190 nan 0.000 0.459 211 N N 2.580 121.211 118.700 -0.114 0.000 2.399 211 N HA 0.265 5.007 4.740 0.004 0.000 0.284 211 N C -1.074 174.402 175.510 -0.057 0.000 1.025 211 N CA -0.431 52.571 53.050 -0.080 0.000 0.885 211 N CB 1.373 39.813 38.487 -0.078 0.000 1.339 211 N HN 0.878 nan 8.380 nan 0.000 0.487 212 H N 3.612 122.589 119.070 -0.155 0.000 2.539 212 H HA 0.203 4.762 4.556 0.004 0.000 0.247 212 H C 0.374 175.644 175.328 -0.096 0.000 1.363 212 H CA -0.225 55.723 56.048 -0.165 0.000 1.371 212 H CB 0.690 30.341 29.762 -0.185 0.000 1.438 212 H HN 0.522 nan 8.280 nan 0.000 0.523 213 K N 2.036 122.296 120.400 -0.233 0.000 2.127 213 K HA -0.133 4.189 4.320 0.004 0.000 0.208 213 K C -0.999 175.436 176.600 -0.275 0.000 1.047 213 K CA 1.718 57.883 56.287 -0.204 0.000 0.927 213 K CB -0.497 31.915 32.500 -0.146 0.000 0.716 213 K HN 0.462 nan 8.250 nan 0.000 0.450 214 P HA -0.142 nan 4.420 nan 0.000 0.219 214 P C 0.882 178.058 177.300 -0.206 0.000 1.146 214 P CA 1.440 64.334 63.100 -0.344 0.000 0.808 214 P CB 0.152 31.610 31.700 -0.402 0.000 0.779 215 S N -2.624 112.951 115.700 -0.208 0.000 2.539 215 S HA 0.118 4.590 4.470 0.004 0.000 0.221 215 S C 0.466 175.080 174.600 0.024 0.000 0.987 215 S CA -0.160 58.065 58.200 0.042 0.000 0.929 215 S CB -1.151 62.211 63.200 0.269 0.000 0.832 215 S HN 0.077 nan 8.310 nan 0.000 0.492 216 N N 0.745 119.423 118.700 -0.036 0.000 2.735 216 N HA -0.134 4.608 4.740 0.004 0.000 0.248 216 N C -1.005 174.503 175.510 -0.003 0.000 1.083 216 N CA 1.053 54.087 53.050 -0.028 0.000 0.703 216 N CB -2.132 36.342 38.487 -0.022 0.000 1.005 216 N HN 0.432 nan 8.380 nan 0.000 0.550 217 T N 0.425 114.993 114.554 0.022 0.000 2.795 217 T HA 0.433 4.786 4.350 0.004 0.000 0.282 217 T C 0.162 174.858 174.700 -0.006 0.000 0.980 217 T CA -0.442 61.672 62.100 0.023 0.000 1.012 217 T CB 2.003 70.907 68.868 0.060 0.000 0.936 217 T HN 0.117 nan 8.240 nan 0.000 0.457 218 K N 2.429 122.812 120.400 -0.028 0.000 2.426 218 K HA 0.658 4.980 4.320 0.004 0.000 0.254 218 K C -1.570 174.993 176.600 -0.062 0.000 0.936 218 K CA -0.652 55.605 56.287 -0.050 0.000 0.801 218 K CB 1.418 33.890 32.500 -0.047 0.000 1.139 218 K HN 0.359 nan 8.250 nan 0.000 0.424 219 V N 3.367 123.229 119.914 -0.086 0.000 2.483 219 V HA 0.302 4.424 4.120 0.004 0.000 0.297 219 V C -1.274 174.750 176.094 -0.117 0.000 1.027 219 V CA -0.968 61.273 62.300 -0.098 0.000 0.855 219 V CB 1.866 33.619 31.823 -0.118 0.000 0.995 219 V HN 0.736 nan 8.190 nan 0.000 0.424 220 D N 3.717 124.058 120.400 -0.099 0.000 2.441 220 D HA 0.461 5.103 4.640 0.004 0.000 0.231 220 D C -0.327 175.919 176.300 -0.089 0.000 1.073 220 D CA -0.453 53.484 54.000 -0.105 0.000 0.850 220 D CB 1.915 42.669 40.800 -0.077 0.000 1.062 220 D HN 0.381 nan 8.370 nan 0.000 0.524 221 K N 1.829 122.161 120.400 -0.113 0.000 2.274 221 K HA 0.349 4.671 4.320 0.004 0.000 0.262 221 K C -0.093 176.496 176.600 -0.019 0.000 0.961 221 K CA -0.729 55.518 56.287 -0.067 0.000 0.833 221 K CB 1.442 33.894 32.500 -0.080 0.000 1.102 221 K HN 0.143 nan 8.250 nan 0.000 0.436 226 E N 4.389 124.679 120.200 0.150 0.000 2.195 226 E HA 0.567 4.919 4.350 0.004 0.000 0.271 226 E C -2.505 174.156 176.600 0.101 0.000 0.923 226 E CA -1.974 54.498 56.400 0.121 0.000 0.790 226 E CB 2.483 32.237 29.700 0.090 0.000 1.155 226 E HN 0.419 nan 8.360 nan 0.000 0.402 227 P HA 0.006 nan 4.420 nan 0.000 0.266 227 P C -0.395 176.938 177.300 0.055 0.000 1.195 227 P CA 0.372 63.512 63.100 0.066 0.000 0.768 227 P CB 0.371 32.107 31.700 0.059 0.000 0.838 228 K N 0.000 120.428 120.400 0.046 0.000 2.780 228 K HA 0.000 4.322 4.320 0.004 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