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 2fjf_1_T DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 4.234 124.087 119.914 -0.102 0.000 2.637 2 V HA 0.326 4.446 4.120 0.000 0.000 0.296 2 V C 0.498 176.478 176.094 -0.191 0.000 1.046 2 V CA 0.443 62.589 62.300 -0.257 0.000 1.066 2 V CB 1.121 32.426 31.823 -0.862 0.000 0.968 2 V HN 0.617 nan 8.190 nan 0.000 0.483 3 Q N 4.328 124.088 119.800 -0.067 0.000 2.647 3 Q HA 0.675 5.015 4.340 0.000 0.000 0.283 3 Q C -2.200 173.853 176.000 0.087 0.000 0.943 3 Q CA -1.041 54.784 55.803 0.037 0.000 0.813 3 Q CB 2.015 30.791 28.738 0.062 0.000 1.477 3 Q HN 0.495 nan 8.270 nan 0.000 0.393 4 L N 1.191 122.483 121.223 0.115 0.000 2.356 4 L HA 0.715 5.055 4.340 0.000 0.000 0.277 4 L C -0.999 175.922 176.870 0.086 0.000 0.996 4 L CA -1.077 53.816 54.840 0.088 0.000 0.822 4 L CB 2.280 44.395 42.059 0.092 0.000 1.256 4 L HN 0.476 nan 8.230 nan 0.000 0.413 5 V N 2.576 122.521 119.914 0.053 0.000 2.378 5 V HA 0.357 4.477 4.120 0.000 0.000 0.288 5 V C -0.161 175.977 176.094 0.073 0.000 1.016 5 V CA -0.678 61.662 62.300 0.066 0.000 0.840 5 V CB 1.632 33.483 31.823 0.045 0.000 0.994 5 V HN 0.724 nan 8.190 nan 0.000 0.431 6 E N 2.912 123.179 120.200 0.111 0.000 2.250 6 E HA 0.803 5.153 4.350 0.000 0.000 0.269 6 E C -0.286 176.384 176.600 0.117 0.000 1.018 6 E CA -0.484 56.005 56.400 0.149 0.000 0.873 6 E CB 2.070 31.902 29.700 0.220 0.000 1.134 6 E HN 0.785 nan 8.360 nan 0.000 0.403 7 S N -0.901 114.871 115.700 0.121 0.000 2.636 7 S HA 0.672 5.142 4.470 0.000 0.000 0.268 7 S C 0.451 175.086 174.600 0.059 0.000 1.159 7 S CA -0.225 58.021 58.200 0.076 0.000 0.815 7 S CB 1.428 64.664 63.200 0.061 0.000 1.130 7 S HN 0.893 nan 8.310 nan 0.000 0.471 8 G N -0.424 108.389 108.800 0.020 0.000 2.238 8 G HA2 0.058 4.018 3.960 0.000 0.000 0.217 8 G HA3 0.058 4.018 3.960 0.000 0.000 0.217 8 G C 0.814 175.678 174.900 -0.060 0.000 0.996 8 G CA 0.201 45.289 45.100 -0.019 0.000 0.632 8 G HN 1.682 nan 8.290 nan 0.000 0.503 9 G N -0.060 108.713 108.800 -0.045 0.000 2.699 9 G HA2 0.679 4.639 3.960 0.000 0.000 0.246 9 G HA3 0.679 4.639 3.960 0.000 0.000 0.246 9 G C 0.639 175.516 174.900 -0.040 0.000 1.219 9 G CA 1.122 46.189 45.100 -0.056 0.000 0.866 9 G HN 1.760 nan 8.290 nan 0.000 0.572 10 G N -1.295 107.486 108.800 -0.033 0.000 2.323 10 G HA2 0.363 4.323 3.960 0.000 0.000 0.291 10 G HA3 0.363 4.323 3.960 0.000 0.000 0.291 10 G C -1.587 173.313 174.900 -0.001 0.000 1.278 10 G CA -0.881 44.207 45.100 -0.020 0.000 0.860 10 G HN 0.842 nan 8.290 nan 0.000 0.504 11 L N 1.147 122.375 121.223 0.008 0.000 2.275 11 L HA 0.730 5.070 4.340 0.000 0.000 0.288 11 L C -0.025 176.876 176.870 0.051 0.000 1.046 11 L CA -0.802 54.065 54.840 0.045 0.000 0.805 11 L CB 0.949 43.033 42.059 0.042 0.000 1.193 11 L HN 0.729 nan 8.230 nan 0.000 0.426 12 V N 1.619 121.573 119.914 0.067 0.000 3.078 12 V HA 0.487 4.607 4.120 0.000 0.000 0.311 12 V C -0.500 175.639 176.094 0.074 0.000 1.138 12 V CA -1.131 61.201 62.300 0.053 0.000 1.007 12 V CB 1.798 33.631 31.823 0.016 0.000 1.045 12 V HN 0.665 nan 8.190 nan 0.000 0.432 13 Q N 1.091 120.925 119.800 0.056 0.000 2.368 13 Q HA 0.368 4.708 4.340 0.000 0.000 0.237 13 Q C -2.465 173.556 176.000 0.036 0.000 0.987 13 Q CA -1.494 54.336 55.803 0.046 0.000 0.896 13 Q CB 1.006 29.762 28.738 0.030 0.000 1.241 13 Q HN 0.545 nan 8.270 nan 0.000 0.485 14 P HA -0.074 nan 4.420 nan 0.000 0.262 14 P C 0.420 177.732 177.300 0.019 0.000 1.182 14 P CA 1.236 64.352 63.100 0.026 0.000 0.761 14 P CB 0.231 31.939 31.700 0.014 0.000 0.795 15 G N 1.654 110.467 108.800 0.023 0.000 2.194 15 G HA2 -0.148 3.812 3.960 0.000 0.000 0.236 15 G HA3 -0.148 3.812 3.960 0.000 0.000 0.236 15 G C 0.614 175.521 174.900 0.012 0.000 0.987 15 G CA -0.176 44.933 45.100 0.015 0.000 0.635 15 G HN 0.882 nan 8.290 nan 0.000 0.520 16 G N -0.397 108.410 108.800 0.013 0.000 2.563 16 G HA2 0.665 4.625 3.960 0.000 0.000 0.283 16 G HA3 0.665 4.625 3.960 0.000 0.000 0.283 16 G C 0.043 174.935 174.900 -0.013 0.000 1.309 16 G CA 0.682 45.781 45.100 -0.001 0.000 1.022 16 G HN 1.111 nan 8.290 nan 0.000 0.501 17 S N -1.487 114.189 115.700 -0.040 0.000 2.599 17 S HA 0.778 5.248 4.470 0.000 0.000 0.287 17 S C -0.822 173.711 174.600 -0.112 0.000 1.105 17 S CA -0.521 57.632 58.200 -0.078 0.000 0.899 17 S CB 1.850 65.005 63.200 -0.076 0.000 1.100 17 S HN 0.514 nan 8.310 nan 0.000 0.482 18 L N 0.942 122.056 121.223 -0.181 0.000 2.469 18 L HA 0.653 4.993 4.340 0.000 0.000 0.256 18 L C -0.742 175.979 176.870 -0.248 0.000 1.006 18 L CA -0.812 53.910 54.840 -0.197 0.000 0.832 18 L CB 2.342 44.266 42.059 -0.225 0.000 1.421 18 L HN 0.636 nan 8.230 nan 0.000 0.410 19 R N 1.661 122.043 120.500 -0.197 0.000 2.422 19 R HA 0.582 4.922 4.340 0.000 0.000 0.307 19 R C -1.696 174.525 176.300 -0.133 0.000 1.004 19 R CA -0.590 55.399 56.100 -0.185 0.000 0.882 19 R CB 0.829 31.047 30.300 -0.138 0.000 1.164 19 R HN 0.374 nan 8.270 nan 0.000 0.489 20 L N 3.246 124.320 121.223 -0.248 0.000 2.349 20 L HA 0.389 4.729 4.340 0.000 0.000 0.275 20 L C 0.015 176.921 176.870 0.060 0.000 1.115 20 L CA 0.386 55.107 54.840 -0.198 0.000 0.820 20 L CB 1.488 43.202 42.059 -0.576 0.000 1.135 20 L HN 0.791 nan 8.230 nan 0.000 0.445 21 S N 0.990 116.814 115.700 0.205 0.000 2.568 21 S HA 0.629 5.099 4.470 0.000 0.000 0.302 21 S C -0.601 174.159 174.600 0.267 0.000 1.082 21 S CA -0.862 57.466 58.200 0.214 0.000 1.009 21 S CB 1.802 65.089 63.200 0.144 0.000 1.069 21 S HN 0.650 nan 8.310 nan 0.000 0.500 22 c N 2.599 121.258 118.600 0.097 0.000 2.534 22 c HA 0.769 5.339 4.570 0.000 0.000 0.309 22 c C 0.287 174.312 174.090 -0.108 0.000 1.072 22 c CA -0.307 56.022 56.329 -0.000 0.000 1.441 22 c CB -1.164 41.240 42.510 -0.176 0.000 1.906 22 c HN 1.088 nan 8.230 nan 0.000 0.429 23 A N 4.352 127.129 122.820 -0.072 0.000 2.320 23 A HA 0.767 5.087 4.320 0.000 0.000 0.287 23 A C 0.324 177.844 177.584 -0.106 0.000 1.181 23 A CA 0.119 52.096 52.037 -0.101 0.000 0.831 23 A CB 0.524 19.490 19.000 -0.057 0.000 1.102 23 A HN 1.569 nan 8.150 nan 0.000 0.513 24 A N 2.611 125.315 122.820 -0.193 0.000 2.312 24 A HA 0.761 5.081 4.320 0.000 0.000 0.326 24 A C 0.201 177.621 177.584 -0.272 0.000 1.172 24 A CA -0.370 51.493 52.037 -0.289 0.000 0.821 24 A CB 0.678 19.270 19.000 -0.680 0.000 1.166 24 A HN 1.093 nan 8.150 nan 0.000 0.493 25 S N -0.024 115.569 115.700 -0.179 0.000 2.570 25 S HA 0.737 5.207 4.470 0.000 0.000 0.286 25 S C 0.758 175.325 174.600 -0.055 0.000 1.099 25 S CA -0.087 58.040 58.200 -0.121 0.000 0.913 25 S CB 1.656 64.824 63.200 -0.054 0.000 1.085 25 S HN 2.364 nan 8.310 nan 0.000 0.480 26 G N 0.542 109.319 108.800 -0.038 0.000 2.205 26 G HA2 -0.215 3.745 3.960 0.000 0.000 0.261 26 G HA3 -0.215 3.745 3.960 0.000 0.000 0.261 26 G C -0.189 174.791 174.900 0.133 0.000 0.980 26 G CA 0.826 45.944 45.100 0.029 0.000 0.632 26 G HN 1.508 nan 8.290 nan 0.000 0.533 27 F N -1.653 118.235 119.950 -0.104 0.000 2.741 27 F HA 0.751 5.278 4.527 0.000 0.000 0.313 27 F C -0.523 175.267 175.800 -0.018 0.000 1.153 27 F CA -0.863 57.104 58.000 -0.056 0.000 0.931 27 F CB 0.716 39.645 39.000 -0.118 0.000 1.335 27 F HN 0.042 nan 8.300 nan 0.000 0.460 28 T N 3.200 117.765 114.554 0.018 0.000 2.733 28 T HA 0.347 4.697 4.350 0.000 0.000 0.294 28 T C 1.399 176.117 174.700 0.030 0.000 0.956 28 T CA -0.215 61.838 62.100 -0.079 0.000 0.987 28 T CB 0.695 69.603 68.868 0.066 0.000 0.920 28 T HN 0.600 nan 8.240 nan 0.000 0.470 29 I N 2.602 123.024 120.570 -0.247 0.000 2.248 29 I HA -0.190 3.980 4.170 0.000 0.000 0.248 29 I C 2.384 178.631 176.117 0.216 0.000 1.107 29 I CA 1.476 62.784 61.300 0.013 0.000 1.373 29 I CB -1.477 36.458 38.000 -0.108 0.000 1.055 29 I HN 0.628 nan 8.210 nan 0.000 0.418 30 S N -0.115 115.658 115.700 0.121 0.000 2.547 30 S HA -0.111 4.359 4.470 0.000 0.000 0.235 30 S C 1.382 176.055 174.600 0.122 0.000 0.980 30 S CA 0.873 59.134 58.200 0.101 0.000 0.941 30 S CB -0.728 62.502 63.200 0.051 0.000 0.763 30 S HN 0.485 nan 8.310 nan 0.000 0.532 31 D N 0.079 120.606 120.400 0.211 0.000 2.355 31 D HA 0.192 4.832 4.640 0.000 0.000 0.218 31 D C -0.444 175.782 176.300 -0.124 0.000 1.004 31 D CA 0.626 54.664 54.000 0.064 0.000 0.880 31 D CB 0.063 40.909 40.800 0.076 0.000 0.911 31 D HN 0.497 nan 8.370 nan 0.000 0.528 32 Y N -1.635 118.757 120.300 0.153 0.000 2.605 32 Y HA 0.356 4.906 4.550 0.000 0.000 0.343 32 Y C -0.371 175.625 175.900 0.160 0.000 1.036 32 Y CA -1.541 56.655 58.100 0.160 0.000 1.065 32 Y CB 0.533 39.096 38.460 0.172 0.000 1.288 32 Y HN -0.240 nan 8.280 nan 0.000 0.481 33 W N 2.666 124.056 121.300 0.151 0.000 2.181 33 W HA 0.347 5.007 4.660 0.000 0.000 0.335 33 W C -0.607 175.889 176.519 -0.037 0.000 1.310 33 W CA 0.070 57.431 57.345 0.027 0.000 1.226 33 W CB 0.277 29.674 29.460 -0.105 0.000 1.155 33 W HN 0.038 nan 8.180 nan 0.000 0.565 34 I N 3.551 124.213 120.570 0.154 0.000 2.362 34 I HA 0.176 4.346 4.170 0.000 0.000 0.289 34 I C -0.177 175.937 176.117 -0.005 0.000 0.994 34 I CA -1.123 60.176 61.300 -0.002 0.000 1.158 34 I CB 0.734 38.702 38.000 -0.054 0.000 1.315 34 I HN 0.438 nan 8.210 nan 0.000 0.451 35 H N 4.435 123.545 119.070 0.067 0.000 2.479 35 H HA 0.345 4.901 4.556 0.000 0.000 0.335 35 H C -1.205 174.036 175.328 -0.144 0.000 1.142 35 H CA -0.356 55.764 56.048 0.120 0.000 1.234 35 H CB 1.526 31.367 29.762 0.131 0.000 1.503 35 H HN 0.465 nan 8.280 nan 0.000 0.510 36 W N 2.433 123.848 121.300 0.191 0.000 2.429 36 W HA 0.495 5.155 4.660 0.000 0.000 0.314 36 W C -1.085 175.496 176.519 0.102 0.000 1.062 36 W CA -0.520 56.916 57.345 0.151 0.000 1.211 36 W CB 1.261 30.816 29.460 0.157 0.000 1.305 36 W HN 0.203 nan 8.180 nan 0.000 0.476 37 V N 4.571 124.729 119.914 0.407 0.000 2.604 37 V HA 0.621 4.741 4.120 0.000 0.000 0.305 37 V C -0.081 176.227 176.094 0.356 0.000 1.043 37 V CA -1.291 61.221 62.300 0.353 0.000 0.888 37 V CB 1.586 33.644 31.823 0.391 0.000 0.995 37 V HN 0.587 nan 8.190 nan 0.000 0.429 38 R N 3.126 123.716 120.500 0.150 0.000 2.854 38 R HA 0.840 5.180 4.340 0.000 0.000 0.271 38 R C -0.987 175.315 176.300 0.004 0.000 0.996 38 R CA -0.899 55.121 56.100 -0.133 0.000 0.961 38 R CB 2.143 32.062 30.300 -0.636 0.000 1.182 38 R HN 0.660 nan 8.270 nan 0.000 0.479 39 Q N 2.081 121.855 119.800 -0.044 0.000 2.483 39 Q HA 0.449 4.789 4.340 0.000 0.000 0.245 39 Q C -1.570 174.438 176.000 0.013 0.000 0.902 39 Q CA -0.486 55.349 55.803 0.053 0.000 0.767 39 Q CB 2.026 30.874 28.738 0.184 0.000 1.341 39 Q HN 0.875 nan 8.270 nan 0.000 0.453 40 A N 4.424 127.254 122.820 0.017 0.000 2.386 40 A HA 0.555 4.875 4.320 0.000 0.000 0.248 40 A C -2.260 175.357 177.584 0.054 0.000 1.082 40 A CA -1.220 50.838 52.037 0.035 0.000 0.789 40 A CB -0.160 18.865 19.000 0.042 0.000 1.025 40 A HN 0.633 nan 8.150 nan 0.000 0.490 41 P HA 0.188 nan 4.420 nan 0.000 0.257 41 P C 0.753 178.092 177.300 0.065 0.000 1.189 41 P CA 2.099 65.243 63.100 0.073 0.000 0.780 41 P CB 0.071 31.828 31.700 0.095 0.000 0.772 42 G N 1.929 110.764 108.800 0.058 0.000 2.198 42 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 42 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 42 G C 0.014 174.939 174.900 0.043 0.000 1.042 42 G CA -0.089 45.041 45.100 0.050 0.000 0.791 42 G HN 0.533 nan 8.290 nan 0.000 0.502 43 K N -1.202 119.225 120.400 0.045 0.000 2.372 43 K HA 0.690 5.010 4.320 0.000 0.000 0.251 43 K C 1.110 177.735 176.600 0.041 0.000 1.055 43 K CA -0.454 55.857 56.287 0.041 0.000 0.879 43 K CB 1.436 33.961 32.500 0.043 0.000 1.384 43 K HN 0.271 nan 8.250 nan 0.000 0.465 44 G N 0.302 109.126 108.800 0.040 0.000 2.516 44 G HA2 0.371 4.331 3.960 0.000 0.000 0.276 44 G HA3 0.371 4.331 3.960 0.000 0.000 0.276 44 G C -0.724 174.214 174.900 0.062 0.000 1.390 44 G CA -0.634 44.490 45.100 0.040 0.000 1.050 44 G HN 0.320 nan 8.290 nan 0.000 0.519 45 L N 0.162 121.428 121.223 0.071 0.000 2.282 45 L HA 0.441 4.781 4.340 0.000 0.000 0.288 45 L C 0.131 177.079 176.870 0.131 0.000 1.033 45 L CA -0.316 54.597 54.840 0.122 0.000 0.807 45 L CB 1.587 43.729 42.059 0.138 0.000 1.209 45 L HN 0.635 nan 8.230 nan 0.000 0.423 46 E N 3.242 123.531 120.200 0.149 0.000 2.224 46 E HA 0.150 4.500 4.350 0.000 0.000 0.265 46 E C -1.490 175.246 176.600 0.228 0.000 0.878 46 E CA -0.846 55.653 56.400 0.165 0.000 0.759 46 E CB 1.399 31.172 29.700 0.121 0.000 1.164 46 E HN 0.512 nan 8.360 nan 0.000 0.414 47 W N 5.508 126.840 121.300 0.055 0.000 2.216 47 W HA 0.226 4.886 4.660 0.000 0.000 0.326 47 W C -0.439 176.174 176.519 0.156 0.000 1.319 47 W CA -0.038 57.346 57.345 0.065 0.000 1.213 47 W CB 1.077 30.499 29.460 -0.063 0.000 1.171 47 W HN 0.408 nan 8.180 nan 0.000 0.557 48 V N 4.509 124.119 119.914 -0.507 0.000 2.854 48 V HA 0.475 4.595 4.120 0.000 0.000 0.236 48 V C 0.687 176.242 176.094 -0.898 0.000 1.157 48 V CA 0.846 62.906 62.300 -0.400 0.000 1.187 48 V CB -0.366 31.528 31.823 0.119 0.000 0.949 48 V HN 0.721 nan 8.190 nan 0.000 0.488 49 A N -1.087 121.163 122.820 -0.951 0.000 2.610 49 A HA 0.842 5.162 4.320 0.000 0.000 0.291 49 A C -0.569 177.083 177.584 0.114 0.000 1.086 49 A CA 0.082 51.822 52.037 -0.495 0.000 0.677 49 A CB 1.581 20.633 19.000 0.087 0.000 1.278 49 A HN 0.624 nan 8.150 nan 0.000 0.414 50 G N -0.228 108.898 108.800 0.544 0.000 2.746 50 G HA2 0.666 4.626 3.960 0.000 0.000 0.297 50 G HA3 0.666 4.626 3.960 0.000 0.000 0.297 50 G C -1.239 173.947 174.900 0.475 0.000 1.426 50 G CA -0.431 45.177 45.100 0.848 0.000 0.989 50 G HN 1.054 nan 8.290 nan 0.000 0.520 51 I N -0.245 120.480 120.570 0.258 0.000 2.607 51 I HA 0.661 4.831 4.170 0.000 0.000 0.305 51 I C 0.564 176.499 176.117 -0.303 0.000 0.995 51 I CA -0.856 60.440 61.300 -0.007 0.000 1.148 51 I CB 2.033 40.055 38.000 0.036 0.000 1.323 51 I HN 0.279 nan 8.210 nan 0.000 0.461 52 T N 4.171 118.434 114.554 -0.486 0.000 2.918 52 T HA 0.401 4.751 4.350 0.000 0.000 0.283 52 T C -2.463 172.029 174.700 -0.347 0.000 1.001 52 T CA -1.141 60.482 62.100 -0.794 0.000 1.041 52 T CB 0.915 69.443 68.868 -0.567 0.000 1.028 52 T HN 0.396 nan 8.240 nan 0.000 0.511 53 P HA 0.112 nan 4.420 nan 0.000 0.263 53 P C 0.230 177.496 177.300 -0.058 0.000 1.168 53 P CA 0.851 63.902 63.100 -0.081 0.000 0.759 53 P CB 0.159 31.820 31.700 -0.064 0.000 0.782 54 A N 3.381 126.194 122.820 -0.012 0.000 3.396 54 A HA -0.087 4.233 4.320 0.000 0.000 0.267 54 A C 1.424 179.002 177.584 -0.011 0.000 1.139 54 A CA 1.496 53.531 52.037 -0.003 0.000 1.115 54 A CB -2.519 16.480 19.000 -0.001 0.000 1.133 54 A HN 1.212 nan 8.150 nan 0.000 0.920 55 G N -2.323 106.460 108.800 -0.029 0.000 2.246 55 G HA2 0.048 4.008 3.960 0.000 0.000 0.273 55 G HA3 0.048 4.008 3.960 0.000 0.000 0.273 55 G C 1.758 176.633 174.900 -0.040 0.000 1.055 55 G CA 1.166 46.247 45.100 -0.032 0.000 0.851 55 G HN 2.228 nan 8.290 nan 0.000 0.500 56 G N -1.205 107.572 108.800 -0.038 0.000 2.394 56 G HA2 0.284 4.244 3.960 0.000 0.000 0.215 56 G HA3 0.284 4.244 3.960 0.000 0.000 0.215 56 G C 0.524 175.455 174.900 0.051 0.000 1.165 56 G CA 1.314 46.420 45.100 0.010 0.000 0.784 56 G HN 0.661 nan 8.290 nan 0.000 0.535 57 Y N -1.862 118.328 120.300 -0.183 0.000 2.655 57 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 57 Y C -0.790 174.909 175.900 -0.336 0.000 1.154 57 Y CA -0.734 57.209 58.100 -0.262 0.000 1.055 57 Y CB 2.297 40.590 38.460 -0.280 0.000 1.295 57 Y HN -0.088 nan 8.280 nan 0.000 0.465 58 T N 1.975 116.269 114.554 -0.432 0.000 2.952 58 T HA 0.616 4.966 4.350 0.000 0.000 0.305 58 T C -2.122 172.261 174.700 -0.528 0.000 1.064 58 T CA -0.484 61.396 62.100 -0.367 0.000 1.008 58 T CB 0.543 69.246 68.868 -0.274 0.000 1.078 58 T HN 0.397 nan 8.240 nan 0.000 0.459 59 Y N 1.812 122.074 120.300 -0.063 0.000 2.492 59 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 59 Y C -1.015 174.829 175.900 -0.094 0.000 0.997 59 Y CA -1.029 57.172 58.100 0.168 0.000 1.025 59 Y CB 1.716 40.531 38.460 0.592 0.000 1.263 59 Y HN 0.580 nan 8.280 nan 0.000 0.454 60 Y N 0.438 121.102 120.300 0.607 0.000 2.477 60 Y HA 0.707 5.257 4.550 0.000 0.000 0.347 60 Y C 0.087 176.211 175.900 0.373 0.000 0.981 60 Y CA -1.598 56.671 58.100 0.283 0.000 1.033 60 Y CB 1.772 40.321 38.460 0.148 0.000 1.245 60 Y HN 0.746 nan 8.280 nan 0.000 0.455 61 A N 1.227 124.233 122.820 0.311 0.000 2.483 61 A HA 0.110 4.430 4.320 0.000 0.000 0.238 61 A C 0.382 178.100 177.584 0.223 0.000 1.070 61 A CA -0.173 52.085 52.037 0.370 0.000 0.770 61 A CB 0.071 19.211 19.000 0.234 0.000 1.008 61 A HN 0.904 nan 8.150 nan 0.000 0.497 62 D N 0.992 121.509 120.400 0.195 0.000 2.218 62 D HA -0.134 4.506 4.640 0.000 0.000 0.204 62 D C 2.080 178.403 176.300 0.038 0.000 0.976 62 D CA 1.837 55.908 54.000 0.118 0.000 0.853 62 D CB -0.183 40.682 40.800 0.109 0.000 0.939 62 D HN 0.624 nan 8.370 nan 0.000 0.481 63 S N -0.639 115.073 115.700 0.020 0.000 2.481 63 S HA -0.022 4.448 4.470 0.000 0.000 0.231 63 S C 1.745 176.249 174.600 -0.161 0.000 0.996 63 S CA 0.257 58.431 58.200 -0.044 0.000 0.942 63 S CB 0.042 63.232 63.200 -0.017 0.000 0.768 63 S HN 0.158 nan 8.310 nan 0.000 0.520 64 V N 0.496 120.296 119.914 -0.189 0.000 3.572 64 V HA 0.290 4.410 4.120 0.000 0.000 0.260 64 V C 0.843 176.718 176.094 -0.365 0.000 1.324 64 V CA -0.192 61.836 62.300 -0.453 0.000 1.068 64 V CB 0.043 31.657 31.823 -0.348 0.000 0.837 64 V HN 0.380 nan 8.190 nan 0.000 0.450 65 K N 0.887 121.198 120.400 -0.148 0.000 2.466 65 K HA 0.203 4.523 4.320 0.000 0.000 0.278 65 K C 1.174 177.666 176.600 -0.181 0.000 1.048 65 K CA 1.157 57.367 56.287 -0.128 0.000 1.088 65 K CB -0.012 32.512 32.500 0.040 0.000 0.884 65 K HN 0.460 nan 8.250 nan 0.000 0.478 66 G N 3.997 112.648 108.800 -0.250 0.000 2.213 66 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 66 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 66 G C 0.851 175.657 174.900 -0.157 0.000 0.991 66 G CA 0.302 45.301 45.100 -0.170 0.000 0.629 66 G HN 0.708 nan 8.290 nan 0.000 0.517 67 R N -1.321 119.058 120.500 -0.202 0.000 2.257 67 R HA 0.384 4.724 4.340 0.000 0.000 0.195 67 R C 0.002 176.406 176.300 0.172 0.000 0.921 67 R CA 0.254 56.297 56.100 -0.095 0.000 1.069 67 R CB 0.468 30.625 30.300 -0.237 0.000 1.115 67 R HN 0.245 nan 8.270 nan 0.000 0.571 68 F N 0.715 120.513 119.950 -0.254 0.000 2.508 68 F HA 0.423 4.950 4.527 0.000 0.000 0.325 68 F C 0.189 175.787 175.800 -0.336 0.000 1.090 68 F CA -1.304 56.555 58.000 -0.235 0.000 0.945 68 F CB 1.963 40.877 39.000 -0.144 0.000 1.156 68 F HN -0.314 nan 8.300 nan 0.000 0.463 69 T N 4.297 118.874 114.554 0.038 0.000 2.807 69 T HA 0.524 4.874 4.350 0.000 0.000 0.279 69 T C -0.418 174.431 174.700 0.247 0.000 0.993 69 T CA -0.416 61.755 62.100 0.119 0.000 0.970 69 T CB 1.613 70.509 68.868 0.046 0.000 0.950 69 T HN 0.475 nan 8.240 nan 0.000 0.441 70 I N 2.542 123.392 120.570 0.466 0.000 2.359 70 I HA 0.677 4.847 4.170 0.000 0.000 0.294 70 I C -0.107 176.170 176.117 0.266 0.000 0.987 70 I CA 0.169 61.674 61.300 0.342 0.000 1.225 70 I CB 1.135 39.349 38.000 0.356 0.000 1.366 70 I HN 0.621 nan 8.210 nan 0.000 0.466 71 S N 4.520 120.388 115.700 0.280 0.000 2.752 71 S HA 0.951 5.421 4.470 0.000 0.000 0.284 71 S C -1.434 173.339 174.600 0.288 0.000 1.189 71 S CA -0.110 58.231 58.200 0.235 0.000 0.835 71 S CB 1.742 65.058 63.200 0.193 0.000 1.192 71 S HN 0.876 nan 8.310 nan 0.000 0.506 72 A N 0.781 123.749 122.820 0.247 0.000 2.588 72 A HA 0.725 5.045 4.320 0.000 0.000 0.290 72 A C -2.142 175.591 177.584 0.248 0.000 1.136 72 A CA -0.398 51.772 52.037 0.222 0.000 0.681 72 A CB 1.708 20.759 19.000 0.085 0.000 1.282 72 A HN 0.632 nan 8.150 nan 0.000 0.421 73 D N 0.519 121.054 120.400 0.225 0.000 2.440 73 D HA 0.345 4.985 4.640 0.000 0.000 0.252 73 D C 1.155 177.502 176.300 0.078 0.000 1.180 73 D CA 0.412 54.525 54.000 0.189 0.000 0.894 73 D CB 1.381 42.366 40.800 0.309 0.000 1.111 73 D HN 0.537 nan 8.370 nan 0.000 0.544 74 T N 0.155 114.737 114.554 0.048 0.000 2.821 74 T HA -0.186 4.164 4.350 0.000 0.000 0.267 74 T C 1.895 176.596 174.700 0.003 0.000 1.046 74 T CA 1.493 63.601 62.100 0.013 0.000 1.139 74 T CB -0.210 68.666 68.868 0.014 0.000 0.871 74 T HN 0.309 nan 8.240 nan 0.000 0.454 75 S N 1.415 117.125 115.700 0.017 0.000 2.399 75 S HA -0.034 4.436 4.470 0.000 0.000 0.231 75 S C 1.932 176.536 174.600 0.005 0.000 1.022 75 S CA 0.885 59.091 58.200 0.010 0.000 0.983 75 S CB -0.383 62.827 63.200 0.017 0.000 0.803 75 S HN 0.455 nan 8.310 nan 0.000 0.480 76 K N 1.435 121.846 120.400 0.018 0.000 2.404 76 K HA 0.255 4.575 4.320 0.000 0.000 0.194 76 K C 0.492 177.068 176.600 -0.041 0.000 1.023 76 K CA -0.006 56.287 56.287 0.011 0.000 1.094 76 K CB -0.257 32.283 32.500 0.067 0.000 0.841 76 K HN 0.498 nan 8.250 nan 0.000 0.523 77 N N 1.331 119.995 118.700 -0.061 0.000 2.707 77 N HA -0.181 4.559 4.740 0.000 0.000 0.253 77 N C -1.430 173.980 175.510 -0.168 0.000 0.998 77 N CA 0.838 53.812 53.050 -0.127 0.000 0.751 77 N CB -0.537 37.850 38.487 -0.166 0.000 0.920 77 N HN 0.068 nan 8.380 nan 0.000 0.539 78 T N 0.207 114.665 114.554 -0.161 0.000 2.881 78 T HA 0.619 4.969 4.350 0.000 0.000 0.290 78 T C -0.230 174.220 174.700 -0.418 0.000 1.000 78 T CA -0.143 61.784 62.100 -0.288 0.000 0.978 78 T CB 1.829 70.512 68.868 -0.307 0.000 0.997 78 T HN 0.384 nan 8.240 nan 0.000 0.443 79 A N 2.804 125.410 122.820 -0.356 0.000 2.279 79 A HA 0.866 5.186 4.320 0.000 0.000 0.303 79 A C -1.428 176.001 177.584 -0.259 0.000 1.108 79 A CA -0.421 51.499 52.037 -0.195 0.000 0.830 79 A CB 0.455 19.439 19.000 -0.026 0.000 1.106 79 A HN 0.793 nan 8.150 nan 0.000 0.493 80 Y N -0.767 119.751 120.300 0.363 0.000 2.553 80 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 80 Y C -0.639 175.338 175.900 0.128 0.000 1.019 80 Y CA -0.797 57.457 58.100 0.257 0.000 1.032 80 Y CB 2.145 40.653 38.460 0.079 0.000 1.284 80 Y HN 0.542 nan 8.280 nan 0.000 0.466 81 L N 2.762 123.865 121.223 -0.199 0.000 2.345 81 L HA 0.498 4.838 4.340 0.000 0.000 0.274 81 L C -0.829 175.784 176.870 -0.428 0.000 0.999 81 L CA -0.661 53.844 54.840 -0.559 0.000 0.849 81 L CB 1.270 42.482 42.059 -1.410 0.000 1.220 81 L HN 0.665 nan 8.230 nan 0.000 0.422 82 Q N 4.826 124.473 119.800 -0.255 0.000 2.295 82 Q HA 0.459 4.799 4.340 0.000 0.000 0.259 82 Q C -1.204 174.562 176.000 -0.389 0.000 0.976 82 Q CA 0.611 56.257 55.803 -0.261 0.000 0.923 82 Q CB 0.921 29.573 28.738 -0.143 0.000 1.185 82 Q HN 0.662 nan 8.270 nan 0.000 0.410 83 M N 4.661 123.967 119.600 -0.490 0.000 2.060 83 M HA 0.411 4.891 4.480 0.000 0.000 0.342 83 M C -0.841 175.342 176.300 -0.195 0.000 1.031 83 M CA -0.500 54.382 55.300 -0.697 0.000 0.981 83 M CB 0.936 32.927 32.600 -1.015 0.000 1.376 83 M HN 0.533 nan 8.290 nan 0.000 0.397 84 N N 1.009 119.748 118.700 0.064 0.000 2.482 84 N HA 0.269 5.009 4.740 0.000 0.000 0.279 84 N C 0.009 175.598 175.510 0.132 0.000 1.182 84 N CA -0.054 53.037 53.050 0.069 0.000 0.969 84 N CB 1.504 40.011 38.487 0.032 0.000 1.201 84 N HN 0.732 nan 8.380 nan 0.000 0.523 85 S N -0.327 115.407 115.700 0.058 0.000 3.244 85 S HA -0.224 4.246 4.470 0.000 0.000 0.291 85 S C 0.098 174.747 174.600 0.081 0.000 0.833 85 S CA 0.130 58.358 58.200 0.046 0.000 1.348 85 S CB -1.910 61.299 63.200 0.015 0.000 0.910 85 S HN 0.435 nan 8.310 nan 0.000 0.461 86 L N 2.714 123.996 121.223 0.100 0.000 2.456 86 L HA 0.353 4.693 4.340 0.000 0.000 0.272 86 L C 1.389 178.310 176.870 0.085 0.000 1.189 86 L CA -0.102 54.819 54.840 0.135 0.000 0.846 86 L CB 0.327 42.444 42.059 0.097 0.000 1.111 86 L HN 0.562 nan 8.230 nan 0.000 0.475 87 R N 2.254 122.810 120.500 0.093 0.000 2.902 87 R HA 0.506 4.846 4.340 0.000 0.000 0.258 87 R C 0.643 176.990 176.300 0.079 0.000 1.071 87 R CA -0.416 55.720 56.100 0.061 0.000 1.024 87 R CB 1.013 31.333 30.300 0.034 0.000 1.184 87 R HN 0.677 nan 8.270 nan 0.000 0.492 88 A N 1.314 124.168 122.820 0.058 0.000 1.940 88 A HA -0.189 4.131 4.320 0.000 0.000 0.219 88 A C 1.542 179.174 177.584 0.081 0.000 1.176 88 A CA 1.550 53.626 52.037 0.065 0.000 0.631 88 A CB -0.427 18.594 19.000 0.036 0.000 0.814 88 A HN 0.783 nan 8.150 nan 0.000 0.446 89 E N 0.361 120.603 120.200 0.070 0.000 2.516 89 E HA -0.120 4.230 4.350 0.000 0.000 0.199 89 E C -0.136 176.531 176.600 0.111 0.000 1.069 89 E CA 0.802 57.246 56.400 0.073 0.000 0.876 89 E CB -0.386 29.343 29.700 0.047 0.000 0.843 89 E HN 0.563 nan 8.360 nan 0.000 0.530 90 D N 1.416 121.910 120.400 0.158 0.000 2.339 90 D HA 0.011 4.651 4.640 0.000 0.000 0.217 90 D C -0.098 176.382 176.300 0.301 0.000 1.050 90 D CA 0.259 54.421 54.000 0.270 0.000 0.856 90 D CB 0.161 41.178 40.800 0.362 0.000 0.922 90 D HN -0.008 nan 8.370 nan 0.000 0.518 91 T N 1.553 116.229 114.554 0.202 0.000 2.817 91 T HA 0.438 4.788 4.350 0.000 0.000 0.295 91 T C 0.213 175.004 174.700 0.153 0.000 0.958 91 T CA 0.073 62.289 62.100 0.193 0.000 1.157 91 T CB 0.728 69.690 68.868 0.156 0.000 0.898 91 T HN 0.155 nan 8.240 nan 0.000 0.536 92 A N 3.205 126.126 122.820 0.168 0.000 2.544 92 A HA 0.588 4.908 4.320 0.000 0.000 0.291 92 A C -1.091 176.517 177.584 0.040 0.000 1.055 92 A CA -0.799 51.245 52.037 0.012 0.000 0.651 92 A CB 0.798 19.666 19.000 -0.220 0.000 1.296 92 A HN 0.541 nan 8.150 nan 0.000 0.431 93 V N 1.308 121.190 119.914 -0.052 0.000 2.461 93 V HA 0.367 4.487 4.120 0.000 0.000 0.275 93 V C -1.013 174.942 176.094 -0.231 0.000 1.047 93 V CA 0.126 62.369 62.300 -0.094 0.000 0.955 93 V CB 0.359 32.084 31.823 -0.164 0.000 0.988 93 V HN 0.635 nan 8.190 nan 0.000 0.471 94 Y N 4.642 124.860 120.300 -0.136 0.000 2.328 94 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 94 Y C -0.163 175.754 175.900 0.029 0.000 1.008 94 Y CA -0.421 57.701 58.100 0.038 0.000 1.129 94 Y CB 0.989 39.511 38.460 0.103 0.000 1.185 94 Y HN 0.523 nan 8.280 nan 0.000 0.476 95 Y N 2.027 122.627 120.300 0.501 0.000 2.409 95 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 95 Y C 0.254 176.303 175.900 0.248 0.000 1.033 95 Y CA -1.135 57.214 58.100 0.415 0.000 1.094 95 Y CB 1.273 40.054 38.460 0.535 0.000 1.210 95 Y HN 0.690 nan 8.280 nan 0.000 0.456 96 c N 0.927 119.548 118.600 0.036 0.000 2.365 96 c HA 1.012 5.582 4.570 0.000 0.000 0.349 96 c C -0.132 173.775 174.090 -0.305 0.000 1.191 96 c CA -0.717 55.283 56.329 -0.549 0.000 2.114 96 c CB 0.269 42.070 42.510 -1.182 0.000 2.367 96 c HN 0.993 nan 8.230 nan 0.000 0.530 97 A N 2.478 125.041 122.820 -0.428 0.000 2.574 97 A HA 0.875 5.195 4.320 0.000 0.000 0.297 97 A C -0.567 176.844 177.584 -0.288 0.000 1.062 97 A CA -0.866 50.852 52.037 -0.531 0.000 0.686 97 A CB 1.130 19.392 19.000 -1.230 0.000 1.285 97 A HN 1.185 nan 8.150 nan 0.000 0.403 98 R N 0.108 120.474 120.500 -0.224 0.000 2.486 98 R HA 0.872 5.212 4.340 0.000 0.000 0.286 98 R C -1.200 175.142 176.300 0.070 0.000 0.999 98 R CA -0.382 55.660 56.100 -0.096 0.000 0.993 98 R CB 1.129 31.225 30.300 -0.340 0.000 1.084 98 R HN 0.922 nan 8.270 nan 0.000 0.487 99 F N 2.090 122.060 119.950 0.033 0.000 2.635 99 F HA 0.491 5.018 4.527 0.000 0.000 0.314 99 F C -1.814 174.066 175.800 0.133 0.000 1.119 99 F CA -0.595 57.411 58.000 0.011 0.000 1.000 99 F CB 1.998 40.918 39.000 -0.134 0.000 1.278 99 F HN 0.505 nan 8.300 nan 0.000 0.446 100 V N 2.168 121.582 119.914 -0.834 0.000 3.040 100 V HA 0.480 4.600 4.120 0.000 0.000 0.312 100 V C -0.071 175.306 176.094 -1.196 0.000 1.115 100 V CA -0.737 61.143 62.300 -0.700 0.000 0.998 100 V CB 1.811 33.440 31.823 -0.323 0.000 1.042 100 V HN 0.857 nan 8.190 nan 0.000 0.433 101 F N 0.304 119.872 119.950 -0.637 0.000 2.748 101 F HA 0.329 4.856 4.527 0.000 0.000 0.299 101 F C 1.063 176.834 175.800 -0.049 0.000 1.154 101 F CA 0.425 58.223 58.000 -0.337 0.000 1.446 101 F CB -0.091 38.797 39.000 -0.186 0.000 1.112 101 F HN 0.337 nan 8.300 nan 0.000 0.584 102 F N 0.356 120.364 119.950 0.096 0.000 2.440 102 F HA 0.153 4.680 4.527 0.000 0.000 0.323 102 F C 0.670 176.506 175.800 0.059 0.000 1.192 102 F CA -1.195 56.863 58.000 0.096 0.000 1.252 102 F CB 0.277 39.274 39.000 -0.005 0.000 1.214 102 F HN -0.379 nan 8.300 nan 0.000 0.578 103 L N 3.298 124.651 121.223 0.217 0.000 2.525 103 L HA -0.033 4.307 4.340 0.000 0.000 0.278 103 L C -1.226 175.592 176.870 -0.086 0.000 1.218 103 L CA -0.979 53.798 54.840 -0.104 0.000 0.878 103 L CB 0.082 42.087 42.059 -0.091 0.000 1.127 103 L HN 0.469 nan 8.230 nan 0.000 0.492 104 P HA -0.009 nan 4.420 nan 0.000 0.257 104 P C -0.300 176.637 177.300 -0.605 0.000 1.325 104 P CA -0.309 62.555 63.100 -0.393 0.000 0.850 104 P CB -0.131 31.438 31.700 -0.218 0.000 1.324 105 Y N -1.792 118.443 120.300 -0.108 0.000 2.950 105 Y HA -0.078 4.472 4.550 0.000 0.000 0.214 105 Y C -0.068 175.891 175.900 0.098 0.000 1.153 105 Y CA -0.342 57.613 58.100 -0.241 0.000 0.966 105 Y CB -2.724 35.652 38.460 -0.140 0.000 1.195 105 Y HN 0.327 nan 8.280 nan 0.000 0.507 106 A N 0.948 123.865 122.820 0.161 0.000 2.530 106 A HA 0.865 5.185 4.320 0.000 0.000 0.288 106 A C -0.267 177.467 177.584 0.251 0.000 1.172 106 A CA -1.336 50.847 52.037 0.244 0.000 0.733 106 A CB 1.097 20.153 19.000 0.093 0.000 1.320 106 A HN 0.373 nan 8.150 nan 0.000 0.419 107 M N 2.374 122.088 119.600 0.190 0.000 2.435 107 M HA 0.152 4.632 4.480 0.000 0.000 0.344 107 M C -0.025 176.337 176.300 0.104 0.000 1.329 107 M CA -0.362 54.975 55.300 0.062 0.000 1.320 107 M CB 0.197 32.696 32.600 -0.168 0.000 1.309 107 M HN 0.812 nan 8.290 nan 0.000 0.451 108 D N 1.132 121.533 120.400 0.000 0.000 2.249 108 D HA -0.097 4.543 4.640 0.000 0.000 0.205 108 D C -0.291 175.802 176.300 -0.344 0.000 0.962 108 D CA 1.155 55.074 54.000 -0.135 0.000 0.860 108 D CB -0.007 40.702 40.800 -0.152 0.000 0.955 108 D HN 0.364 nan 8.370 nan 0.000 0.505 109 Y N -1.153 119.116 120.300 -0.051 0.000 2.391 109 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 109 Y C -0.854 175.018 175.900 -0.047 0.000 0.965 109 Y CA -1.218 56.873 58.100 -0.017 0.000 1.067 109 Y CB 1.501 39.854 38.460 -0.179 0.000 1.199 109 Y HN -0.235 nan 8.280 nan 0.000 0.450 110 W N 1.008 122.357 121.300 0.083 0.000 2.799 110 W HA 0.710 5.370 4.660 0.000 0.000 0.349 110 W C 0.318 176.902 176.519 0.108 0.000 1.100 110 W CA -1.145 56.232 57.345 0.055 0.000 1.174 110 W CB 1.368 30.803 29.460 -0.040 0.000 1.427 110 W HN 0.665 nan 8.180 nan 0.000 0.547 111 G N 0.403 109.423 108.800 0.366 0.000 2.580 111 G HA2 0.330 4.290 3.960 0.000 0.000 0.278 111 G HA3 0.330 4.290 3.960 0.000 0.000 0.278 111 G C 0.160 175.317 174.900 0.428 0.000 1.212 111 G CA -0.431 44.858 45.100 0.315 0.000 0.939 111 G HN 0.519 nan 8.290 nan 0.000 0.513 112 Q N -0.665 119.323 119.800 0.313 0.000 2.378 112 Q HA 0.377 4.717 4.340 0.000 0.000 0.205 112 Q C 1.134 177.321 176.000 0.311 0.000 0.954 112 Q CA 0.371 56.360 55.803 0.310 0.000 0.901 112 Q CB -0.214 28.633 28.738 0.182 0.000 0.981 112 Q HN 1.495 nan 8.270 nan 0.000 0.483 113 G N 0.137 109.059 108.800 0.204 0.000 2.721 113 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 113 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 113 G C -0.463 174.436 174.900 -0.002 0.000 1.236 113 G CA -0.458 44.581 45.100 -0.101 0.000 0.786 113 G HN 0.435 nan 8.290 nan 0.000 0.616 114 T N 0.677 115.250 114.554 0.032 0.000 2.887 114 T HA 0.694 5.044 4.350 0.000 0.000 0.288 114 T C 0.401 175.132 174.700 0.051 0.000 1.021 114 T CA -0.952 61.174 62.100 0.044 0.000 1.000 114 T CB 2.312 71.213 68.868 0.056 0.000 1.034 114 T HN 0.955 nan 8.240 nan 0.000 0.467 115 L N 3.063 124.309 121.223 0.038 0.000 2.361 115 L HA 0.420 4.760 4.340 0.000 0.000 0.278 115 L C -0.897 176.015 176.870 0.070 0.000 1.113 115 L CA -0.330 54.545 54.840 0.058 0.000 0.849 115 L CB 0.684 42.762 42.059 0.032 0.000 1.155 115 L HN 0.553 nan 8.230 nan 0.000 0.452 116 V N 4.128 124.126 119.914 0.140 0.000 2.384 116 V HA 0.351 4.471 4.120 0.000 0.000 0.287 116 V C 0.236 176.415 176.094 0.142 0.000 1.020 116 V CA -0.450 61.911 62.300 0.102 0.000 0.850 116 V CB 1.848 33.703 31.823 0.052 0.000 0.987 116 V HN 0.835 nan 8.190 nan 0.000 0.436 117 T N 4.596 119.214 114.554 0.106 0.000 2.840 117 T HA 0.642 4.992 4.350 0.000 0.000 0.287 117 T C -1.052 173.735 174.700 0.144 0.000 0.991 117 T CA -0.436 61.750 62.100 0.142 0.000 0.964 117 T CB 1.265 70.218 68.868 0.142 0.000 0.954 117 T HN 0.329 nan 8.240 nan 0.000 0.438 118 V N 4.428 124.433 119.914 0.152 0.000 2.334 118 V HA 0.781 4.901 4.120 0.000 0.000 0.281 118 V C 0.165 176.339 176.094 0.134 0.000 1.016 118 V CA -0.686 61.691 62.300 0.129 0.000 0.832 118 V CB 0.942 32.828 31.823 0.105 0.000 0.999 118 V HN 0.979 nan 8.190 nan 0.000 0.439 119 S N 2.471 118.258 115.700 0.146 0.000 2.541 119 S HA 0.473 4.943 4.470 0.000 0.000 0.271 119 S C 0.733 175.336 174.600 0.006 0.000 1.133 119 S CA 0.172 58.418 58.200 0.076 0.000 0.876 119 S CB 2.281 65.569 63.200 0.148 0.000 1.105 119 S HN 0.968 nan 8.310 nan 0.000 0.470 120 S N 2.316 117.964 115.700 -0.088 0.000 2.535 120 S HA 0.419 4.889 4.470 0.000 0.000 0.214 120 S C 0.825 175.316 174.600 -0.182 0.000 0.980 120 S CA 0.251 58.397 58.200 -0.091 0.000 0.907 120 S CB -0.206 62.952 63.200 -0.071 0.000 0.790 120 S HN 1.119 nan 8.310 nan 0.000 0.510 121 A N 1.785 124.362 122.820 -0.404 0.000 2.540 121 A HA 0.519 4.839 4.320 0.000 0.000 0.239 121 A C 0.515 177.861 177.584 -0.397 0.000 1.061 121 A CA -0.161 51.506 52.037 -0.617 0.000 0.758 121 A CB 0.026 18.239 19.000 -1.311 0.000 0.991 121 A HN 0.401 nan 8.150 nan 0.000 0.502 122 S N 0.689 116.294 115.700 -0.159 0.000 2.610 122 S HA 0.347 4.817 4.470 0.000 0.000 0.273 122 S C 0.557 175.307 174.600 0.250 0.000 1.274 122 S CA -0.334 57.902 58.200 0.059 0.000 1.023 122 S CB 0.753 63.977 63.200 0.039 0.000 0.962 122 S HN 0.769 nan 8.310 nan 0.000 0.523 123 T N 4.091 118.846 114.554 0.335 0.000 2.829 123 T HA 0.118 4.468 4.350 0.000 0.000 0.293 123 T C 0.039 174.900 174.700 0.269 0.000 0.970 123 T CA 0.553 62.877 62.100 0.373 0.000 1.168 123 T CB -0.100 68.912 68.868 0.240 0.000 0.911 123 T HN 0.321 nan 8.240 nan 0.000 0.535 124 K N 1.969 122.550 120.400 0.301 0.000 2.501 124 K HA 0.512 4.832 4.320 0.000 0.000 0.252 124 K C 0.102 176.775 176.600 0.121 0.000 0.934 124 K CA -0.668 55.730 56.287 0.184 0.000 0.797 124 K CB 2.052 34.637 32.500 0.142 0.000 1.270 124 K HN 0.737 nan 8.250 nan 0.000 0.431 125 G N 3.249 112.088 108.800 0.064 0.000 2.539 125 G HA2 0.350 4.310 3.960 0.000 0.000 0.258 125 G HA3 0.350 4.310 3.960 0.000 0.000 0.258 125 G C -2.440 172.404 174.900 -0.095 0.000 1.202 125 G CA -0.917 44.148 45.100 -0.059 0.000 0.851 125 G HN 0.332 nan 8.290 nan 0.000 0.556 126 P HA 0.215 nan 4.420 nan 0.000 0.274 126 P C -0.460 176.757 177.300 -0.138 0.000 1.231 126 P CA -0.336 62.700 63.100 -0.107 0.000 0.790 126 P CB 1.284 32.845 31.700 -0.232 0.000 0.951 127 S N 0.599 116.199 115.700 -0.166 0.000 2.429 127 S HA 0.339 4.809 4.470 0.000 0.000 0.302 127 S C -0.049 174.152 174.600 -0.665 0.000 1.115 127 S CA -0.591 57.363 58.200 -0.411 0.000 1.095 127 S CB 0.470 63.441 63.200 -0.382 0.000 0.987 127 S HN 0.172 nan 8.310 nan 0.000 0.474 128 V N 5.129 124.655 119.914 -0.647 0.000 2.347 128 V HA 0.503 4.623 4.120 0.000 0.000 0.280 128 V C -0.893 174.883 176.094 -0.530 0.000 1.021 128 V CA -0.524 61.484 62.300 -0.486 0.000 0.847 128 V CB 0.122 31.787 31.823 -0.264 0.000 0.990 128 V HN 0.688 nan 8.190 nan 0.000 0.444 129 F N 6.055 126.021 119.950 0.027 0.000 2.508 129 F HA 0.638 5.165 4.527 0.000 0.000 0.325 129 F C -2.169 173.666 175.800 0.059 0.000 1.090 129 F CA -3.094 54.931 58.000 0.040 0.000 0.945 129 F CB 1.828 40.855 39.000 0.045 0.000 1.156 129 F HN 0.276 nan 8.300 nan 0.000 0.463 130 P HA 0.217 nan 4.420 nan 0.000 0.281 130 P C -0.792 176.626 177.300 0.197 0.000 1.252 130 P CA -0.113 63.111 63.100 0.206 0.000 0.778 130 P CB 1.055 32.859 31.700 0.172 0.000 0.895 131 L N 2.743 124.087 121.223 0.202 0.000 2.352 131 L HA 0.377 4.717 4.340 0.000 0.000 0.272 131 L C 1.021 177.968 176.870 0.129 0.000 1.109 131 L CA -0.756 54.178 54.840 0.156 0.000 0.952 131 L CB 0.188 42.345 42.059 0.164 0.000 1.314 131 L HN 0.378 nan 8.230 nan 0.000 0.427 132 A N 5.489 128.373 122.820 0.107 0.000 2.477 132 A HA 0.419 4.739 4.320 0.000 0.000 0.246 132 A C -2.016 175.606 177.584 0.064 0.000 1.078 132 A CA -0.930 51.162 52.037 0.092 0.000 0.770 132 A CB -0.386 18.661 19.000 0.079 0.000 1.011 132 A HN 0.403 nan 8.150 nan 0.000 0.494 133 P HA 0.146 nan 4.420 nan 0.000 0.268 133 P C -0.153 177.167 177.300 0.033 0.000 1.204 133 P CA 0.108 63.228 63.100 0.033 0.000 0.768 133 P CB 0.812 32.531 31.700 0.032 0.000 0.842 134 S N 1.373 117.087 115.700 0.023 0.000 2.647 134 S HA 0.490 4.960 4.470 0.000 0.000 0.284 134 S C 0.245 174.855 174.600 0.018 0.000 1.134 134 S CA -0.507 57.705 58.200 0.021 0.000 1.027 134 S CB 0.270 63.480 63.200 0.017 0.000 1.180 134 S HN 0.772 nan 8.310 nan 0.000 0.521 142 T N 0.718 115.267 114.554 -0.008 0.000 2.861 142 T HA 0.751 5.101 4.350 0.000 0.000 0.287 142 T C -0.609 174.077 174.700 -0.022 0.000 1.003 142 T CA 0.473 62.562 62.100 -0.018 0.000 0.977 142 T CB 1.596 70.450 68.868 -0.023 0.000 0.996 142 T HN 1.274 nan 8.240 nan 0.000 0.448 143 A N 1.888 124.686 122.820 -0.036 0.000 2.386 143 A HA 0.931 5.251 4.320 0.000 0.000 0.311 143 A C -0.365 177.172 177.584 -0.079 0.000 1.068 143 A CA -0.790 51.223 52.037 -0.040 0.000 0.743 143 A CB 1.238 20.224 19.000 -0.024 0.000 1.258 143 A HN 1.028 nan 8.150 nan 0.000 0.429 144 A N 0.980 123.762 122.820 -0.064 0.000 2.306 144 A HA 0.884 5.204 4.320 0.000 0.000 0.330 144 A C -0.395 177.134 177.584 -0.091 0.000 1.146 144 A CA -0.242 51.742 52.037 -0.088 0.000 0.827 144 A CB 0.458 19.437 19.000 -0.034 0.000 1.178 144 A HN 2.129 nan 8.150 nan 0.000 0.490 145 L N -1.663 119.474 121.223 -0.143 0.000 2.765 145 L HA 1.045 5.385 4.340 0.000 0.000 0.263 145 L C -0.118 176.714 176.870 -0.063 0.000 1.068 145 L CA 0.040 54.828 54.840 -0.085 0.000 0.903 145 L CB 1.345 43.340 42.059 -0.106 0.000 1.512 145 L HN 1.455 nan 8.230 nan 0.000 0.404 146 G N -1.387 107.504 108.800 0.151 0.000 2.494 146 G HA2 0.540 4.500 3.960 0.000 0.000 0.308 146 G HA3 0.540 4.500 3.960 0.000 0.000 0.308 146 G C -2.046 173.167 174.900 0.521 0.000 1.263 146 G CA -0.234 45.116 45.100 0.418 0.000 0.840 146 G HN 0.799 nan 8.290 nan 0.000 0.479 147 c N -0.213 118.654 118.600 0.445 0.000 2.431 147 c HA 0.674 5.244 4.570 0.000 0.000 0.321 147 c C -0.357 173.851 174.090 0.197 0.000 1.202 147 c CA -0.553 55.907 56.329 0.218 0.000 1.398 147 c CB 0.515 43.016 42.510 -0.014 0.000 2.047 147 c HN 0.767 nan 8.230 nan 0.000 0.465 148 L N 5.205 126.548 121.223 0.200 0.000 2.260 148 L HA 0.596 4.936 4.340 0.000 0.000 0.289 148 L C -0.411 176.544 176.870 0.142 0.000 1.057 148 L CA 0.380 55.350 54.840 0.216 0.000 0.811 148 L CB 0.936 43.171 42.059 0.294 0.000 1.184 148 L HN 0.515 nan 8.230 nan 0.000 0.429 149 V N 6.162 126.155 119.914 0.131 0.000 2.240 149 V HA 0.372 4.492 4.120 0.000 0.000 0.265 149 V C 0.304 176.523 176.094 0.209 0.000 1.073 149 V CA -0.632 61.714 62.300 0.078 0.000 0.857 149 V CB 0.325 32.165 31.823 0.029 0.000 1.114 149 V HN 0.704 nan 8.190 nan 0.000 0.469 150 K N 2.391 122.888 120.400 0.162 0.000 2.110 150 K HA 0.329 4.649 4.320 0.000 0.000 0.263 150 K C -0.296 176.415 176.600 0.186 0.000 0.975 150 K CA -0.558 55.854 56.287 0.208 0.000 0.895 150 K CB 0.798 33.466 32.500 0.280 0.000 1.060 150 K HN 0.664 nan 8.250 nan 0.000 0.448 151 D N 2.263 122.744 120.400 0.134 0.000 2.927 151 D HA -0.234 4.406 4.640 0.000 0.000 0.236 151 D C -1.109 175.266 176.300 0.125 0.000 1.163 151 D CA 1.186 55.234 54.000 0.079 0.000 0.801 151 D CB -1.200 39.648 40.800 0.080 0.000 0.975 151 D HN 0.461 nan 8.370 nan 0.000 0.413 152 Y N -1.206 119.130 120.300 0.060 0.000 2.570 152 Y HA 0.796 5.346 4.550 0.000 0.000 0.345 152 Y C -1.202 174.840 175.900 0.236 0.000 1.014 152 Y CA -1.678 56.419 58.100 -0.006 0.000 1.063 152 Y CB 1.762 40.066 38.460 -0.260 0.000 1.272 152 Y HN -0.013 nan 8.280 nan 0.000 0.477 153 F N 4.065 124.147 119.950 0.220 0.000 2.654 153 F HA 0.651 5.178 4.527 0.000 0.000 0.314 153 F C -2.959 173.093 175.800 0.420 0.000 1.116 153 F CA -1.953 56.228 58.000 0.302 0.000 1.017 153 F CB 2.380 41.469 39.000 0.149 0.000 1.285 153 F HN 0.451 nan 8.300 nan 0.000 0.448 154 P HA 0.254 nan 4.420 nan 0.000 0.341 154 P C -0.976 176.332 177.300 0.014 0.000 1.297 154 P CA -0.141 62.474 63.100 -0.807 0.000 0.761 154 P CB 1.073 32.151 31.700 -1.036 0.000 1.574 155 E N -0.134 119.963 120.200 -0.171 0.000 2.345 155 E HA 0.284 4.634 4.350 0.000 0.000 0.259 155 E C -1.730 174.819 176.600 -0.085 0.000 1.117 155 E CA -1.139 55.210 56.400 -0.084 0.000 0.913 155 E CB -0.238 29.268 29.700 -0.323 0.000 1.057 155 E HN 0.434 nan 8.360 nan 0.000 0.432 156 P HA 0.325 nan 4.420 nan 0.000 0.304 156 P C -0.831 176.467 177.300 -0.003 0.000 1.310 156 P CA -0.566 62.522 63.100 -0.019 0.000 0.796 156 P CB 1.053 32.723 31.700 -0.050 0.000 1.297 157 V N -1.139 118.732 119.914 -0.071 0.000 2.919 157 V HA 0.479 4.599 4.120 0.000 0.000 0.316 157 V C -0.429 175.596 176.094 -0.115 0.000 1.077 157 V CA -0.364 61.832 62.300 -0.173 0.000 0.977 157 V CB 2.136 33.646 31.823 -0.522 0.000 1.039 157 V HN 0.604 nan 8.190 nan 0.000 0.441 158 T N 3.651 118.135 114.554 -0.116 0.000 2.815 158 T HA 0.554 4.904 4.350 0.000 0.000 0.289 158 T C -0.901 173.730 174.700 -0.115 0.000 1.000 158 T CA -0.183 61.861 62.100 -0.092 0.000 0.958 158 T CB 1.061 69.882 68.868 -0.077 0.000 0.944 158 T HN 0.403 nan 8.240 nan 0.000 0.442 159 V N 4.315 124.168 119.914 -0.102 0.000 2.417 159 V HA 0.763 4.883 4.120 0.000 0.000 0.291 159 V C 0.187 176.211 176.094 -0.117 0.000 1.024 159 V CA -0.689 61.523 62.300 -0.148 0.000 0.861 159 V CB 1.597 33.340 31.823 -0.134 0.000 0.985 159 V HN 0.977 nan 8.190 nan 0.000 0.436 160 S N 3.393 118.983 115.700 -0.183 0.000 2.667 160 S HA 0.823 5.293 4.470 0.000 0.000 0.292 160 S C -1.687 172.781 174.600 -0.220 0.000 1.126 160 S CA -0.777 57.371 58.200 -0.085 0.000 0.881 160 S CB 1.931 65.113 63.200 -0.030 0.000 1.132 160 S HN 0.508 nan 8.310 nan 0.000 0.492 161 W N 0.452 121.754 121.300 0.004 0.000 2.819 161 W HA 0.558 5.218 4.660 0.000 0.000 0.337 161 W C 0.213 176.757 176.519 0.043 0.000 1.077 161 W CA -0.341 57.022 57.345 0.030 0.000 1.226 161 W CB 0.868 30.347 29.460 0.031 0.000 1.419 161 W HN 1.002 nan 8.180 nan 0.000 0.502 162 N N 1.785 120.668 118.700 0.305 0.000 2.696 162 N HA -0.277 4.463 4.740 0.000 0.000 0.249 162 N C -0.005 175.565 175.510 0.100 0.000 1.090 162 N CA 0.936 54.097 53.050 0.185 0.000 0.716 162 N CB -0.876 37.729 38.487 0.197 0.000 1.020 162 N HN 0.488 nan 8.380 nan 0.000 0.548 163 S N -2.575 113.164 115.700 0.065 0.000 3.749 163 S HA -0.126 4.344 4.470 0.000 0.000 0.348 163 S C 1.298 175.922 174.600 0.039 0.000 1.045 163 S CA 1.361 59.578 58.200 0.028 0.000 1.051 163 S CB -1.750 61.459 63.200 0.015 0.000 0.898 163 S HN 1.311 nan 8.310 nan 0.000 0.472 164 G N -0.495 108.344 108.800 0.066 0.000 2.176 164 G HA2 -0.110 3.850 3.960 0.000 0.000 0.253 164 G HA3 -0.110 3.850 3.960 0.000 0.000 0.253 164 G C 0.788 175.727 174.900 0.065 0.000 0.979 164 G CA 0.869 46.006 45.100 0.062 0.000 0.641 164 G HN 1.778 nan 8.290 nan 0.000 0.530 165 A N -0.966 121.901 122.820 0.079 0.000 2.072 165 A HA 0.610 4.930 4.320 0.000 0.000 0.216 165 A C 1.182 178.814 177.584 0.081 0.000 1.156 165 A CA 1.467 53.544 52.037 0.067 0.000 0.701 165 A CB 0.126 19.161 19.000 0.060 0.000 0.816 165 A HN 1.251 nan 8.150 nan 0.000 0.458 166 L N 0.409 121.708 121.223 0.126 0.000 2.270 166 L HA 0.447 4.787 4.340 0.000 0.000 0.286 166 L C 0.984 177.896 176.870 0.070 0.000 1.059 166 L CA 0.711 55.613 54.840 0.104 0.000 0.839 166 L CB 0.782 42.931 42.059 0.150 0.000 1.221 166 L HN 0.168 nan 8.230 nan 0.000 0.431 167 T N 0.894 115.458 114.554 0.017 0.000 3.026 167 T HA 0.236 4.586 4.350 0.000 0.000 0.245 167 T C 0.602 175.265 174.700 -0.061 0.000 1.004 167 T CA 0.557 62.655 62.100 -0.004 0.000 1.069 167 T CB 0.157 69.026 68.868 0.001 0.000 1.005 167 T HN 0.582 nan 8.240 nan 0.000 0.472 168 S N 0.433 116.088 115.700 -0.076 0.000 2.525 168 S HA 0.548 5.018 4.470 0.000 0.000 0.278 168 S C 1.123 175.627 174.600 -0.161 0.000 1.234 168 S CA -0.094 58.042 58.200 -0.107 0.000 1.058 168 S CB 0.972 64.128 63.200 -0.072 0.000 0.983 168 S HN 0.881 nan 8.310 nan 0.000 0.495 169 G N 1.094 109.768 108.800 -0.209 0.000 2.148 169 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 169 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 169 G C -0.050 174.638 174.900 -0.353 0.000 0.981 169 G CA -0.047 44.902 45.100 -0.252 0.000 0.670 169 G HN 0.731 nan 8.290 nan 0.000 0.528 170 V N 2.376 122.064 119.914 -0.377 0.000 2.432 170 V HA 0.472 4.592 4.120 0.000 0.000 0.275 170 V C 0.103 175.930 176.094 -0.444 0.000 1.043 170 V CA -0.688 61.413 62.300 -0.332 0.000 0.925 170 V CB 1.315 33.038 31.823 -0.167 0.000 0.985 170 V HN 0.344 nan 8.190 nan 0.000 0.466 171 H N 2.622 121.579 119.070 -0.189 0.000 2.708 171 H HA 0.360 4.916 4.556 0.000 0.000 0.320 171 H C -0.335 174.756 175.328 -0.396 0.000 0.991 171 H CA -0.363 55.480 56.048 -0.342 0.000 1.243 171 H CB 1.796 31.263 29.762 -0.491 0.000 1.446 171 H HN 0.508 nan 8.280 nan 0.000 0.502 172 T N 5.427 119.881 114.554 -0.168 0.000 2.781 172 T HA 0.244 4.594 4.350 0.000 0.000 0.305 172 T C 0.444 175.088 174.700 -0.094 0.000 1.001 172 T CA -0.442 61.618 62.100 -0.067 0.000 0.950 172 T CB -0.152 68.737 68.868 0.036 0.000 0.955 172 T HN 0.211 nan 8.240 nan 0.000 0.471 173 F N 4.035 124.062 119.950 0.129 0.000 2.459 173 F HA 0.317 4.844 4.527 0.000 0.000 0.346 173 F C -1.571 174.289 175.800 0.099 0.000 1.128 173 F CA -2.220 55.843 58.000 0.104 0.000 1.268 173 F CB 0.199 39.256 39.000 0.095 0.000 1.161 173 F HN 0.332 nan 8.300 nan 0.000 0.583 174 P HA 0.106 nan 4.420 nan 0.000 0.267 174 P C -0.875 176.552 177.300 0.211 0.000 1.205 174 P CA -0.244 62.975 63.100 0.199 0.000 0.765 174 P CB 0.445 32.243 31.700 0.164 0.000 0.828 175 A N 3.362 126.297 122.820 0.191 0.000 2.520 175 A HA 0.211 4.531 4.320 0.000 0.000 0.235 175 A C 0.089 177.811 177.584 0.230 0.000 1.065 175 A CA 0.045 52.218 52.037 0.226 0.000 0.764 175 A CB 0.004 19.125 19.000 0.202 0.000 1.002 175 A HN 0.451 nan 8.150 nan 0.000 0.502 176 V N 3.887 123.929 119.914 0.213 0.000 2.513 176 V HA 0.450 4.570 4.120 0.000 0.000 0.299 176 V C -0.039 176.133 176.094 0.129 0.000 1.035 176 V CA -0.755 61.640 62.300 0.158 0.000 0.889 176 V CB 1.498 33.368 31.823 0.078 0.000 0.988 176 V HN 0.820 nan 8.190 nan 0.000 0.440 177 L N 5.766 127.012 121.223 0.037 0.000 2.380 177 L HA 0.397 4.737 4.340 0.000 0.000 0.273 177 L C 0.181 176.958 176.870 -0.155 0.000 1.138 177 L CA 0.232 54.930 54.840 -0.235 0.000 0.832 177 L CB 1.086 42.986 42.059 -0.266 0.000 1.124 177 L HN 0.719 nan 8.230 nan 0.000 0.454 178 Q N 0.888 120.569 119.800 -0.197 0.000 2.215 178 Q HA 0.212 4.552 4.340 0.000 0.000 0.256 178 Q C 1.058 176.979 176.000 -0.131 0.000 0.972 178 Q CA -0.333 55.397 55.803 -0.121 0.000 0.889 178 Q CB 1.814 30.497 28.738 -0.091 0.000 1.281 178 Q HN 0.773 nan 8.270 nan 0.000 0.456 179 S N -0.407 115.239 115.700 -0.090 0.000 2.440 179 S HA -0.222 4.248 4.470 0.000 0.000 0.240 179 S C 1.711 176.253 174.600 -0.098 0.000 1.014 179 S CA 1.456 59.606 58.200 -0.083 0.000 0.980 179 S CB -0.411 62.755 63.200 -0.057 0.000 0.775 179 S HN 0.696 nan 8.310 nan 0.000 0.499 180 S N 1.093 116.731 115.700 -0.104 0.000 2.447 180 S HA 0.297 4.767 4.470 0.000 0.000 0.233 180 S C 1.775 176.277 174.600 -0.164 0.000 1.006 180 S CA 0.721 58.855 58.200 -0.110 0.000 0.957 180 S CB -0.830 62.317 63.200 -0.088 0.000 0.773 180 S HN 1.400 nan 8.310 nan 0.000 0.507 181 G N -0.085 108.589 108.800 -0.211 0.000 2.179 181 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 181 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 181 G C -0.345 174.327 174.900 -0.380 0.000 0.990 181 G CA -0.009 44.906 45.100 -0.309 0.000 0.646 181 G HN 0.394 nan 8.290 nan 0.000 0.517 182 L N 0.310 121.363 121.223 -0.283 0.000 2.331 182 L HA 0.783 5.123 4.340 0.000 0.000 0.275 182 L C 0.392 177.065 176.870 -0.327 0.000 1.022 182 L CA -1.942 52.774 54.840 -0.206 0.000 0.812 182 L CB 0.819 42.821 42.059 -0.096 0.000 1.257 182 L HN 0.126 nan 8.230 nan 0.000 0.435 183 Y N 0.122 120.242 120.300 -0.301 0.000 2.392 183 Y HA 0.629 5.179 4.550 0.000 0.000 0.323 183 Y C 0.614 176.221 175.900 -0.488 0.000 1.291 183 Y CA -0.123 57.694 58.100 -0.473 0.000 1.345 183 Y CB 1.673 39.657 38.460 -0.794 0.000 1.320 183 Y HN 0.541 nan 8.280 nan 0.000 0.518 184 S N 1.475 117.166 115.700 -0.015 0.000 2.570 184 S HA 0.641 5.111 4.470 0.000 0.000 0.286 184 S C -1.864 172.884 174.600 0.248 0.000 1.143 184 S CA -0.738 57.557 58.200 0.159 0.000 0.921 184 S CB 0.119 63.386 63.200 0.111 0.000 1.108 184 S HN 0.639 nan 8.310 nan 0.000 0.456 185 L N 1.663 123.087 121.223 0.336 0.000 2.250 185 L HA 1.024 5.364 4.340 0.000 0.000 0.252 185 L C -0.519 176.506 176.870 0.257 0.000 1.054 185 L CA -0.595 54.414 54.840 0.282 0.000 0.856 185 L CB 1.441 43.680 42.059 0.300 0.000 1.443 185 L HN 0.436 nan 8.230 nan 0.000 0.427 186 S N -0.335 115.549 115.700 0.307 0.000 2.536 186 S HA 0.735 5.205 4.470 0.000 0.000 0.287 186 S C -1.046 173.787 174.600 0.389 0.000 1.101 186 S CA -0.571 57.823 58.200 0.324 0.000 0.950 186 S CB 1.665 65.049 63.200 0.308 0.000 1.056 186 S HN 0.820 nan 8.310 nan 0.000 0.481 187 S N 1.895 117.794 115.700 0.331 0.000 2.473 187 S HA 0.807 5.277 4.470 0.000 0.000 0.307 187 S C -1.026 173.855 174.600 0.468 0.000 1.094 187 S CA -0.433 57.988 58.200 0.368 0.000 1.070 187 S CB 0.806 64.221 63.200 0.358 0.000 1.019 187 S HN 0.491 nan 8.310 nan 0.000 0.480 188 V N 4.587 124.673 119.914 0.286 0.000 2.876 188 V HA 0.840 4.960 4.120 0.000 0.000 0.312 188 V C -0.957 175.052 176.094 -0.142 0.000 1.085 188 V CA -0.485 61.891 62.300 0.126 0.000 0.945 188 V CB 2.208 34.171 31.823 0.233 0.000 1.017 188 V HN 0.718 nan 8.190 nan 0.000 0.428 189 V N 3.821 123.544 119.914 -0.319 0.000 2.891 189 V HA 0.673 4.793 4.120 0.000 0.000 0.304 189 V C -0.340 175.552 176.094 -0.337 0.000 1.171 189 V CA -0.120 61.916 62.300 -0.439 0.000 0.943 189 V CB 2.854 34.181 31.823 -0.827 0.000 1.037 189 V HN 1.049 nan 8.190 nan 0.000 0.427 190 T N 3.915 118.329 114.554 -0.233 0.000 2.875 190 T HA 0.825 5.175 4.350 0.000 0.000 0.284 190 T C -0.366 174.207 174.700 -0.212 0.000 0.995 190 T CA -0.339 61.655 62.100 -0.177 0.000 1.060 190 T CB 1.414 70.231 68.868 -0.086 0.000 0.967 190 T HN 1.510 nan 8.240 nan 0.000 0.476 191 V N -1.305 118.495 119.914 -0.190 0.000 3.114 191 V HA 0.755 4.875 4.120 0.000 0.000 0.308 191 V C -3.035 173.021 176.094 -0.064 0.000 1.168 191 V CA -3.131 59.079 62.300 -0.150 0.000 1.015 191 V CB 1.809 33.485 31.823 -0.246 0.000 1.050 191 V HN 0.733 nan 8.190 nan 0.000 0.433 192 P HA 0.128 nan 4.420 nan 0.000 0.265 192 P C 0.692 178.003 177.300 0.018 0.000 1.193 192 P CA 0.389 63.490 63.100 0.002 0.000 0.765 192 P CB 1.137 32.847 31.700 0.016 0.000 0.823 193 S N 1.751 117.457 115.700 0.011 0.000 2.447 193 S HA -0.094 4.376 4.470 0.000 0.000 0.233 193 S C 1.778 176.396 174.600 0.030 0.000 1.006 193 S CA 1.398 59.610 58.200 0.020 0.000 0.957 193 S CB -0.458 62.749 63.200 0.011 0.000 0.773 193 S HN 0.574 nan 8.310 nan 0.000 0.507 194 S N 1.404 117.120 115.700 0.027 0.000 2.423 194 S HA -0.059 4.411 4.470 0.000 0.000 0.231 194 S C 1.702 176.324 174.600 0.036 0.000 1.014 194 S CA 0.903 59.118 58.200 0.026 0.000 0.965 194 S CB -0.272 62.939 63.200 0.019 0.000 0.785 194 S HN 0.637 nan 8.310 nan 0.000 0.495 195 S N 0.285 116.019 115.700 0.058 0.000 2.614 195 S HA 0.364 4.834 4.470 0.000 0.000 0.230 195 S C -0.002 174.664 174.600 0.110 0.000 0.952 195 S CA -0.584 57.660 58.200 0.074 0.000 0.949 195 S CB -0.458 62.801 63.200 0.098 0.000 0.786 195 S HN 0.155 nan 8.310 nan 0.000 0.478 196 L N 2.243 123.530 121.223 0.106 0.000 2.290 196 L HA 0.637 4.977 4.340 0.000 0.000 0.284 196 L C 1.304 178.211 176.870 0.062 0.000 1.078 196 L CA 1.174 56.087 54.840 0.122 0.000 0.815 196 L CB 0.664 42.784 42.059 0.101 0.000 1.162 196 L HN 0.443 nan 8.230 nan 0.000 0.435 197 G N 1.382 110.210 108.800 0.046 0.000 2.148 197 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 197 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 197 G C 0.725 175.621 174.900 -0.005 0.000 0.981 197 G CA 0.996 46.107 45.100 0.018 0.000 0.670 197 G HN 0.769 nan 8.290 nan 0.000 0.528 198 T N -4.660 109.881 114.554 -0.022 0.000 3.221 198 T HA 0.367 4.717 4.350 0.000 0.000 0.250 198 T C 0.793 175.440 174.700 -0.090 0.000 0.988 198 T CA 0.741 62.818 62.100 -0.038 0.000 1.163 198 T CB 0.337 69.192 68.868 -0.021 0.000 1.098 198 T HN 0.161 nan 8.240 nan 0.000 0.422 199 Q N 3.418 123.134 119.800 -0.141 0.000 2.294 199 Q HA 0.352 4.692 4.340 0.000 0.000 0.257 199 Q C -0.218 175.442 176.000 -0.567 0.000 0.955 199 Q CA 0.020 55.634 55.803 -0.315 0.000 0.936 199 Q CB 1.452 30.002 28.738 -0.313 0.000 1.188 199 Q HN 0.742 nan 8.270 nan 0.000 0.420 200 T N 0.990 115.264 114.554 -0.466 0.000 2.913 200 T HA 0.513 4.863 4.350 0.000 0.000 0.287 200 T C -0.622 173.761 174.700 -0.529 0.000 1.008 200 T CA -0.306 61.574 62.100 -0.368 0.000 1.067 200 T CB 0.543 69.333 68.868 -0.130 0.000 0.996 200 T HN 0.336 nan 8.240 nan 0.000 0.513 201 Y N 1.144 121.513 120.300 0.115 0.000 2.329 201 Y HA 0.613 5.163 4.550 0.000 0.000 0.328 201 Y C -0.210 175.852 175.900 0.271 0.000 0.992 201 Y CA -1.301 56.923 58.100 0.208 0.000 1.151 201 Y CB 1.358 39.933 38.460 0.191 0.000 1.150 201 Y HN 0.628 nan 8.280 nan 0.000 0.450 202 I N 3.775 124.582 120.570 0.395 0.000 2.474 202 I HA 0.497 4.667 4.170 0.000 0.000 0.294 202 I C -0.497 175.636 176.117 0.027 0.000 1.005 202 I CA -0.799 60.613 61.300 0.186 0.000 1.113 202 I CB 1.349 39.394 38.000 0.075 0.000 1.289 202 I HN 0.733 nan 8.210 nan 0.000 0.436 203 c N 2.963 121.319 118.600 -0.406 0.000 2.355 203 c HA 0.653 5.223 4.570 0.000 0.000 0.332 203 c C -0.504 173.292 174.090 -0.490 0.000 1.255 203 c CA -0.864 54.899 56.329 -0.942 0.000 1.792 203 c CB -0.058 41.419 42.510 -1.722 0.000 2.300 203 c HN 0.815 nan 8.230 nan 0.000 0.515 204 N N 2.223 120.674 118.700 -0.416 0.000 2.469 204 N HA 0.534 5.274 4.740 0.000 0.000 0.253 204 N C -1.030 174.340 175.510 -0.234 0.000 0.970 204 N CA -0.457 52.448 53.050 -0.242 0.000 0.940 204 N CB 1.682 40.079 38.487 -0.150 0.000 1.128 204 N HN 0.632 nan 8.380 nan 0.000 0.503 205 V N 2.259 122.050 119.914 -0.206 0.000 2.347 205 V HA 0.320 4.441 4.120 0.000 0.000 0.280 205 V C -0.158 175.855 176.094 -0.135 0.000 1.021 205 V CA -0.819 61.368 62.300 -0.189 0.000 0.847 205 V CB 0.926 32.622 31.823 -0.211 0.000 0.990 205 V HN 0.698 nan 8.190 nan 0.000 0.444 206 N N 2.701 121.332 118.700 -0.116 0.000 2.430 206 N HA 0.385 5.125 4.740 0.000 0.000 0.292 206 N C -1.208 174.278 175.510 -0.041 0.000 1.051 206 N CA -0.402 52.602 53.050 -0.076 0.000 0.917 206 N CB 1.468 39.909 38.487 -0.078 0.000 1.164 206 N HN 0.836 nan 8.380 nan 0.000 0.484 207 H N 1.926 120.915 119.070 -0.134 0.000 2.651 207 H HA 0.256 4.812 4.556 0.000 0.000 0.252 207 H C 0.371 175.651 175.328 -0.080 0.000 1.365 207 H CA -0.344 55.624 56.048 -0.133 0.000 1.539 207 H CB 0.520 30.192 29.762 -0.150 0.000 1.621 207 H HN 0.478 nan 8.280 nan 0.000 0.526 208 K N 2.685 122.907 120.400 -0.297 0.000 2.020 208 K HA -0.088 4.232 4.320 0.000 0.000 0.212 208 K C -0.936 175.497 176.600 -0.277 0.000 1.050 208 K CA 2.006 58.154 56.287 -0.232 0.000 0.929 208 K CB -0.669 31.723 32.500 -0.179 0.000 0.714 208 K HN 0.468 nan 8.250 nan 0.000 0.443 209 P HA -0.118 nan 4.420 nan 0.000 0.226 209 P C 0.371 177.605 177.300 -0.110 0.000 1.146 209 P CA 1.315 64.244 63.100 -0.286 0.000 0.773 209 P CB 0.161 31.651 31.700 -0.351 0.000 0.772 210 S N -2.992 112.676 115.700 -0.054 0.000 2.780 210 S HA 0.180 4.650 4.470 0.000 0.000 0.248 210 S C 0.709 175.350 174.600 0.068 0.000 1.036 210 S CA -0.101 58.168 58.200 0.115 0.000 1.061 210 S CB -0.941 62.456 63.200 0.329 0.000 1.037 210 S HN -0.050 nan 8.310 nan 0.000 0.584 211 N N 1.774 120.479 118.700 0.009 0.000 2.735 211 N HA -0.150 4.590 4.740 0.000 0.000 0.248 211 N C -0.476 175.043 175.510 0.015 0.000 1.083 211 N CA 1.355 54.405 53.050 0.000 0.000 0.703 211 N CB -1.743 36.744 38.487 0.000 0.000 1.005 211 N HN 0.853 nan 8.380 nan 0.000 0.550 212 T N -2.136 112.440 114.554 0.037 0.000 2.807 212 T HA 0.670 5.020 4.350 0.000 0.000 0.279 212 T C -0.152 174.547 174.700 -0.001 0.000 0.993 212 T CA -0.832 61.282 62.100 0.023 0.000 0.970 212 T CB 2.170 71.058 68.868 0.034 0.000 0.950 212 T HN 0.202 nan 8.240 nan 0.000 0.441 213 K N 2.045 122.430 120.400 -0.025 0.000 2.376 213 K HA 0.701 5.021 4.320 0.000 0.000 0.257 213 K C -1.338 175.227 176.600 -0.059 0.000 0.939 213 K CA -0.707 55.552 56.287 -0.046 0.000 0.809 213 K CB 2.215 34.689 32.500 -0.043 0.000 1.121 213 K HN 0.525 nan 8.250 nan 0.000 0.425 214 V N 2.943 122.806 119.914 -0.084 0.000 2.588 214 V HA 0.352 4.472 4.120 0.000 0.000 0.304 214 V C -1.151 174.875 176.094 -0.113 0.000 1.042 214 V CA -0.907 61.335 62.300 -0.097 0.000 0.877 214 V CB 2.040 33.791 31.823 -0.121 0.000 0.996 214 V HN 0.715 nan 8.190 nan 0.000 0.425 215 D N 3.459 123.803 120.400 -0.093 0.000 2.408 215 D HA 0.549 5.189 4.640 0.000 0.000 0.243 215 D C -0.546 175.706 176.300 -0.080 0.000 1.075 215 D CA -0.550 53.392 54.000 -0.096 0.000 0.832 215 D CB 2.226 42.987 40.800 -0.065 0.000 1.162 215 D HN 0.300 nan 8.370 nan 0.000 0.515 216 K N 1.624 121.964 120.400 -0.100 0.000 2.502 216 K HA 0.222 4.542 4.320 0.000 0.000 0.254 216 K C -0.564 176.038 176.600 0.003 0.000 0.947 216 K CA -0.703 55.554 56.287 -0.050 0.000 0.834 216 K CB 1.153 33.616 32.500 -0.063 0.000 1.112 216 K HN -0.013 nan 8.250 nan 0.000 0.427 217 K N 3.447 123.875 120.400 0.047 0.000 2.383 217 K HA 0.197 4.517 4.320 0.000 0.000 0.286 217 K C -0.908 175.776 176.600 0.141 0.000 1.051 217 K CA -0.260 56.088 56.287 0.101 0.000 0.974 217 K CB 0.635 33.179 32.500 0.075 0.000 0.968 217 K HN 0.400 nan 8.250 nan 0.000 0.475 218 V N 5.326 125.376 119.914 0.226 0.000 2.357 218 V HA 0.306 4.426 4.120 0.000 0.000 0.284 218 V C -0.132 176.097 176.094 0.225 0.000 1.018 218 V CA -0.639 61.806 62.300 0.241 0.000 0.841 218 V CB 1.117 33.145 31.823 0.343 0.000 0.991 218 V HN 0.835 nan 8.190 nan 0.000 0.437 219 E N 5.422 125.719 120.200 0.161 0.000 2.413 219 E HA 0.606 4.956 4.350 0.000 0.000 0.277 219 E C -3.106 173.555 176.600 0.102 0.000 0.958 219 E CA -2.395 54.086 56.400 0.134 0.000 0.779 219 E CB 2.189 31.952 29.700 0.104 0.000 1.278 219 E HN 0.368 nan 8.360 nan 0.000 0.456 220 P HA -0.078 nan 4.420 nan 0.000 0.261 220 P C -0.465 176.868 177.300 0.055 0.000 1.173 220 P CA 0.251 63.391 63.100 0.065 0.000 0.760 220 P CB 0.798 32.532 31.700 0.057 0.000 0.783 221 K N 1.444 121.872 120.400 0.048 0.000 2.774 221 K HA 0.034 4.354 4.320 0.000 0.000 0.297 221 K C 1.856 178.476 176.600 0.033 0.000 1.044 221 K CA 0.080 56.392 56.287 0.041 0.000 1.011 221 K CB -0.229 32.292 32.500 0.036 0.000 1.214 221 K HN 0.306 nan 8.250 nan 0.000 0.477 222 S N -1.110 114.607 115.700 0.027 0.000 2.348 222 S HA -0.100 4.370 4.470 0.000 0.000 0.221 222 S C 0.459 175.071 174.600 0.020 0.000 1.033 222 S CA 1.174 59.388 58.200 0.022 0.000 1.010 222 S CB -0.391 62.820 63.200 0.018 0.000 0.891 222 S HN 0.603 nan 8.310 nan 0.000 0.442 223 C N 0.000 119.311 119.300 0.019 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.029 59.018 0.017 0.000 1.963 223 C CB 0.000 27.749 27.740 0.015 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568