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 1fve_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG 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 0.000 176.564 176.600 -0.059 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 V N 1.038 120.823 119.914 -0.214 0.000 2.614 2 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 2 V C -0.576 175.394 176.094 -0.208 0.000 1.049 2 V CA 0.395 62.472 62.300 -0.371 0.000 1.038 2 V CB 0.428 31.549 31.823 -1.170 0.000 0.980 2 V HN 0.496 nan 8.190 nan 0.000 0.481 3 Q N 4.624 124.417 119.800 -0.012 0.000 2.353 3 Q HA 0.618 4.958 4.340 -0.000 0.000 0.275 3 Q C -1.837 174.248 176.000 0.142 0.000 1.029 3 Q CA -0.770 55.078 55.803 0.075 0.000 0.848 3 Q CB 2.565 31.347 28.738 0.074 0.000 1.390 3 Q HN 0.384 nan 8.270 nan 0.000 0.401 4 L N 1.857 123.165 121.223 0.142 0.000 2.365 4 L HA 0.759 5.098 4.340 -0.000 0.000 0.273 4 L C -0.977 175.954 176.870 0.102 0.000 1.000 4 L CA -0.870 54.042 54.840 0.120 0.000 0.819 4 L CB 1.971 44.097 42.059 0.111 0.000 1.284 4 L HN 0.530 nan 8.230 nan 0.000 0.418 5 V N 3.076 123.033 119.914 0.071 0.000 2.612 5 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 5 V C -0.420 175.724 176.094 0.084 0.000 1.059 5 V CA -0.796 61.553 62.300 0.082 0.000 0.886 5 V CB 2.219 34.081 31.823 0.065 0.000 1.007 5 V HN 0.817 nan 8.190 nan 0.000 0.426 6 E N 3.265 123.539 120.200 0.124 0.000 2.244 6 E HA 0.873 5.223 4.350 -0.000 0.000 0.266 6 E C -0.780 175.912 176.600 0.153 0.000 0.914 6 E CA -0.780 55.728 56.400 0.181 0.000 0.794 6 E CB 2.543 32.419 29.700 0.294 0.000 1.210 6 E HN 0.665 nan 8.360 nan 0.000 0.414 7 S N -1.361 114.430 115.700 0.151 0.000 2.596 7 S HA 0.720 5.190 4.470 -0.000 0.000 0.270 7 S C 0.461 175.107 174.600 0.076 0.000 1.155 7 S CA -0.337 57.921 58.200 0.096 0.000 0.827 7 S CB 1.421 64.665 63.200 0.073 0.000 1.130 7 S HN 1.269 nan 8.310 nan 0.000 0.467 8 G N -0.359 108.463 108.800 0.036 0.000 2.192 8 G HA2 0.117 4.077 3.960 -0.000 0.000 0.193 8 G HA3 0.117 4.077 3.960 -0.000 0.000 0.193 8 G C 0.548 175.426 174.900 -0.038 0.000 0.999 8 G CA 0.042 45.139 45.100 -0.005 0.000 0.659 8 G HN 1.447 nan 8.290 nan 0.000 0.503 9 G N -0.610 108.181 108.800 -0.015 0.000 2.588 9 G HA2 0.864 4.824 3.960 -0.000 0.000 0.281 9 G HA3 0.864 4.824 3.960 -0.000 0.000 0.281 9 G C 0.559 175.450 174.900 -0.014 0.000 1.236 9 G CA 0.662 45.747 45.100 -0.025 0.000 0.969 9 G HN 1.726 nan 8.290 nan 0.000 0.504 10 G N -1.860 106.936 108.800 -0.007 0.000 2.352 10 G HA2 0.270 4.230 3.960 -0.000 0.000 0.283 10 G HA3 0.270 4.230 3.960 -0.000 0.000 0.283 10 G C -1.215 173.693 174.900 0.013 0.000 1.308 10 G CA -0.983 44.117 45.100 -0.001 0.000 0.892 10 G HN 0.721 nan 8.290 nan 0.000 0.504 11 L N 0.726 121.966 121.223 0.029 0.000 2.367 11 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 11 L C 0.160 177.058 176.870 0.047 0.000 1.129 11 L CA -0.488 54.392 54.840 0.067 0.000 0.839 11 L CB 1.012 43.139 42.059 0.113 0.000 1.133 11 L HN 0.442 nan 8.230 nan 0.000 0.453 12 V N 2.663 122.606 119.914 0.049 0.000 2.864 12 V HA 0.407 4.527 4.120 -0.000 0.000 0.314 12 V C -0.249 175.872 176.094 0.044 0.000 1.073 12 V CA -1.139 61.176 62.300 0.025 0.000 0.956 12 V CB 1.817 33.638 31.823 -0.003 0.000 1.023 12 V HN 0.591 nan 8.190 nan 0.000 0.435 13 Q N 2.446 122.263 119.800 0.028 0.000 2.312 13 Q HA 0.378 4.718 4.340 -0.000 0.000 0.236 13 Q C -2.388 173.627 176.000 0.024 0.000 0.965 13 Q CA -1.705 54.115 55.803 0.029 0.000 0.894 13 Q CB 1.246 29.993 28.738 0.015 0.000 1.225 13 Q HN 0.476 nan 8.270 nan 0.000 0.478 14 P HA -0.086 nan 4.420 nan 0.000 0.269 14 P C 0.478 177.787 177.300 0.015 0.000 1.211 14 P CA 0.691 63.807 63.100 0.027 0.000 0.781 14 P CB 0.230 31.947 31.700 0.029 0.000 0.877 15 G N 0.568 109.379 108.800 0.018 0.000 2.200 15 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.267 15 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.267 15 G C 0.681 175.578 174.900 -0.004 0.000 0.993 15 G CA 0.463 45.569 45.100 0.010 0.000 0.701 15 G HN 0.914 nan 8.290 nan 0.000 0.524 16 G N -1.157 107.636 108.800 -0.010 0.000 2.509 16 G HA2 0.670 4.630 3.960 -0.000 0.000 0.269 16 G HA3 0.670 4.630 3.960 -0.000 0.000 0.269 16 G C -0.018 174.849 174.900 -0.055 0.000 1.416 16 G CA 0.529 45.612 45.100 -0.028 0.000 1.052 16 G HN 0.941 nan 8.290 nan 0.000 0.542 17 S N -1.291 114.363 115.700 -0.077 0.000 2.588 17 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 17 S C -1.372 173.144 174.600 -0.141 0.000 1.130 17 S CA -0.518 57.609 58.200 -0.122 0.000 0.855 17 S CB 1.894 65.027 63.200 -0.112 0.000 1.116 17 S HN 0.474 nan 8.310 nan 0.000 0.472 18 L N 1.766 122.865 121.223 -0.206 0.000 2.506 18 L HA 0.581 4.921 4.340 -0.000 0.000 0.257 18 L C -1.329 175.384 176.870 -0.261 0.000 0.964 18 L CA -0.355 54.357 54.840 -0.213 0.000 0.836 18 L CB 2.314 44.226 42.059 -0.245 0.000 1.384 18 L HN 0.795 nan 8.230 nan 0.000 0.410 19 R N 3.730 124.109 120.500 -0.202 0.000 2.476 19 R HA 0.688 5.027 4.340 -0.000 0.000 0.305 19 R C -1.653 174.554 176.300 -0.154 0.000 0.965 19 R CA -0.549 55.435 56.100 -0.194 0.000 0.867 19 R CB 1.571 31.794 30.300 -0.128 0.000 1.176 19 R HN 0.587 nan 8.270 nan 0.000 0.447 20 L N 1.941 123.024 121.223 -0.233 0.000 2.344 20 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 20 L C -0.036 176.863 176.870 0.047 0.000 1.035 20 L CA -0.712 54.029 54.840 -0.166 0.000 0.807 20 L CB 2.091 43.872 42.059 -0.464 0.000 1.237 20 L HN 0.551 nan 8.230 nan 0.000 0.442 21 S N 0.415 116.225 115.700 0.183 0.000 2.500 21 S HA 0.384 4.854 4.470 -0.000 0.000 0.301 21 S C -1.112 173.624 174.600 0.226 0.000 1.092 21 S CA -0.513 57.800 58.200 0.188 0.000 1.030 21 S CB 1.577 64.870 63.200 0.154 0.000 1.031 21 S HN 0.674 nan 8.310 nan 0.000 0.483 22 c N 4.682 123.346 118.600 0.106 0.000 2.362 22 c HA 0.783 5.353 4.570 -0.000 0.000 0.309 22 c C 0.324 174.351 174.090 -0.104 0.000 1.110 22 c CA -0.627 55.702 56.329 -0.000 0.000 1.485 22 c CB -1.526 40.889 42.510 -0.158 0.000 1.949 22 c HN 0.907 nan 8.230 nan 0.000 0.419 23 A N 4.976 127.760 122.820 -0.060 0.000 2.310 23 A HA 0.691 5.011 4.320 -0.000 0.000 0.300 23 A C 0.484 178.032 177.584 -0.061 0.000 1.269 23 A CA 0.064 52.056 52.037 -0.076 0.000 0.909 23 A CB 0.250 19.229 19.000 -0.036 0.000 1.144 23 A HN 1.562 nan 8.150 nan 0.000 0.540 24 A N 3.065 125.807 122.820 -0.129 0.000 2.320 24 A HA 0.637 4.957 4.320 -0.000 0.000 0.287 24 A C 0.387 177.855 177.584 -0.194 0.000 1.181 24 A CA -0.174 51.757 52.037 -0.177 0.000 0.831 24 A CB 0.218 18.858 19.000 -0.600 0.000 1.102 24 A HN 0.784 nan 8.150 nan 0.000 0.513 25 S N 0.469 116.150 115.700 -0.031 0.000 2.513 25 S HA 0.720 5.190 4.470 -0.000 0.000 0.299 25 S C 0.873 175.554 174.600 0.134 0.000 1.087 25 S CA 0.234 58.429 58.200 -0.008 0.000 1.012 25 S CB 1.678 64.887 63.200 0.015 0.000 1.044 25 S HN 2.155 nan 8.310 nan 0.000 0.485 26 G N 1.268 110.116 108.800 0.080 0.000 2.176 26 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 26 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 26 G C -0.245 174.791 174.900 0.227 0.000 0.986 26 G CA 0.450 45.621 45.100 0.120 0.000 0.643 26 G HN 1.229 nan 8.290 nan 0.000 0.522 27 F N -0.799 119.104 119.950 -0.078 0.000 2.693 27 F HA 0.699 5.226 4.527 -0.000 0.000 0.309 27 F C -1.083 174.691 175.800 -0.043 0.000 1.129 27 F CA -2.635 55.332 58.000 -0.055 0.000 0.948 27 F CB 0.244 39.208 39.000 -0.059 0.000 1.315 27 F HN -0.073 nan 8.300 nan 0.000 0.447 28 N N 2.743 121.350 118.700 -0.155 0.000 2.422 28 N HA 0.301 5.041 4.740 -0.000 0.000 0.264 28 N C 1.073 176.413 175.510 -0.283 0.000 1.063 28 N CA -0.372 52.528 53.050 -0.250 0.000 0.959 28 N CB 2.216 40.631 38.487 -0.120 0.000 1.087 28 N HN 0.829 nan 8.380 nan 0.000 0.483 29 I N 1.547 121.870 120.570 -0.413 0.000 2.908 29 I HA -0.287 3.883 4.170 -0.000 0.000 0.271 29 I C 1.984 178.012 176.117 -0.149 0.000 1.275 29 I CA 1.031 62.182 61.300 -0.247 0.000 1.446 29 I CB 0.038 37.865 38.000 -0.289 0.000 1.092 29 I HN 0.437 nan 8.210 nan 0.000 0.482 30 K N 0.799 121.104 120.400 -0.159 0.000 2.044 30 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 30 K C 0.821 177.253 176.600 -0.279 0.000 1.049 30 K CA 1.343 57.500 56.287 -0.218 0.000 0.945 30 K CB -0.746 31.644 32.500 -0.184 0.000 0.724 30 K HN 0.374 nan 8.250 nan 0.000 0.440 31 D N 1.199 121.530 120.400 -0.114 0.000 2.519 31 D HA 0.023 4.663 4.640 -0.000 0.000 0.238 31 D C -0.308 176.092 176.300 0.166 0.000 1.192 31 D CA -0.092 53.898 54.000 -0.015 0.000 0.835 31 D CB 0.280 41.104 40.800 0.040 0.000 0.975 31 D HN 0.096 nan 8.370 nan 0.000 0.490 32 T N -1.155 113.503 114.554 0.172 0.000 3.097 32 T HA 0.273 4.623 4.350 -0.000 0.000 0.332 32 T C -1.453 173.410 174.700 0.273 0.000 1.269 32 T CA -0.823 61.476 62.100 0.332 0.000 1.076 32 T CB 0.289 69.373 68.868 0.359 0.000 1.209 32 T HN -0.012 nan 8.240 nan 0.000 0.474 33 Y N 4.221 124.744 120.300 0.373 0.000 2.620 33 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 33 Y C 0.971 176.869 175.900 -0.004 0.000 1.186 33 Y CA -0.283 57.893 58.100 0.126 0.000 1.467 33 Y CB 0.349 38.737 38.460 -0.120 0.000 1.262 33 Y HN 0.421 nan 8.280 nan 0.000 0.550 34 I N 4.133 124.692 120.570 -0.018 0.000 2.460 34 I HA 0.286 4.456 4.170 -0.000 0.000 0.298 34 I C -0.245 175.738 176.117 -0.223 0.000 0.989 34 I CA -0.836 60.429 61.300 -0.059 0.000 1.173 34 I CB 1.398 39.363 38.000 -0.059 0.000 1.338 34 I HN 0.674 nan 8.210 nan 0.000 0.456 35 H N 3.477 122.456 119.070 -0.152 0.000 2.797 35 H HA 0.496 5.052 4.556 -0.000 0.000 0.372 35 H C -1.536 173.631 175.328 -0.269 0.000 1.168 35 H CA -0.301 55.671 56.048 -0.126 0.000 1.163 35 H CB 1.978 31.686 29.762 -0.089 0.000 1.778 35 H HN 0.470 nan 8.280 nan 0.000 0.551 36 W N 1.554 122.880 121.300 0.043 0.000 2.715 36 W HA 0.574 5.233 4.660 -0.000 0.000 0.331 36 W C -1.392 175.163 176.519 0.062 0.000 1.031 36 W CA -0.527 56.861 57.345 0.071 0.000 1.237 36 W CB 1.728 31.226 29.460 0.063 0.000 1.378 36 W HN 0.239 nan 8.180 nan 0.000 0.454 37 V N 4.816 124.971 119.914 0.402 0.000 2.540 37 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 37 V C -0.090 176.264 176.094 0.432 0.000 1.035 37 V CA -1.171 61.380 62.300 0.419 0.000 0.873 37 V CB 1.635 33.767 31.823 0.514 0.000 0.992 37 V HN 0.502 nan 8.190 nan 0.000 0.428 38 R N 4.314 124.953 120.500 0.231 0.000 2.664 38 R HA 0.678 5.018 4.340 -0.000 0.000 0.286 38 R C -0.995 175.320 176.300 0.026 0.000 0.967 38 R CA -0.597 55.460 56.100 -0.070 0.000 0.933 38 R CB 2.028 32.153 30.300 -0.291 0.000 1.146 38 R HN 0.829 nan 8.270 nan 0.000 0.468 39 Q N 3.221 122.995 119.800 -0.045 0.000 2.294 39 Q HA 0.443 4.783 4.340 -0.000 0.000 0.264 39 Q C -1.398 174.592 176.000 -0.017 0.000 0.992 39 Q CA -0.579 55.253 55.803 0.049 0.000 0.747 39 Q CB 1.974 30.826 28.738 0.190 0.000 1.262 39 Q HN 0.830 nan 8.270 nan 0.000 0.452 40 A N 4.811 127.631 122.820 -0.000 0.000 2.429 40 A HA 0.409 4.729 4.320 -0.000 0.000 0.242 40 A C -2.166 175.436 177.584 0.030 0.000 1.088 40 A CA -0.883 51.160 52.037 0.010 0.000 0.784 40 A CB -0.265 18.754 19.000 0.031 0.000 1.038 40 A HN 0.687 nan 8.150 nan 0.000 0.501 41 P HA 0.274 nan 4.420 nan 0.000 0.280 41 P C 0.563 177.896 177.300 0.056 0.000 1.300 41 P CA 1.180 64.311 63.100 0.051 0.000 0.785 41 P CB 0.466 32.205 31.700 0.066 0.000 0.874 42 G N 2.741 111.571 108.800 0.050 0.000 2.141 42 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 42 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 42 G C 0.128 175.053 174.900 0.042 0.000 0.982 42 G CA -0.026 45.103 45.100 0.047 0.000 0.662 42 G HN 0.546 nan 8.290 nan 0.000 0.527 43 K N -0.709 119.717 120.400 0.042 0.000 2.208 43 K HA 0.668 4.988 4.320 -0.000 0.000 0.240 43 K C 1.340 177.966 176.600 0.043 0.000 1.088 43 K CA -0.534 55.778 56.287 0.041 0.000 0.902 43 K CB 0.799 33.324 32.500 0.042 0.000 1.355 43 K HN 0.219 nan 8.250 nan 0.000 0.526 44 G N 0.453 109.280 108.800 0.044 0.000 2.447 44 G HA2 0.276 4.236 3.960 -0.000 0.000 0.269 44 G HA3 0.276 4.236 3.960 -0.000 0.000 0.269 44 G C -0.623 174.319 174.900 0.069 0.000 1.455 44 G CA -0.452 44.676 45.100 0.048 0.000 1.061 44 G HN 0.270 nan 8.290 nan 0.000 0.545 45 L N -0.169 121.104 121.223 0.084 0.000 2.333 45 L HA 0.474 4.814 4.340 -0.000 0.000 0.280 45 L C -0.128 176.838 176.870 0.161 0.000 1.004 45 L CA -0.392 54.529 54.840 0.135 0.000 0.820 45 L CB 1.967 44.103 42.059 0.128 0.000 1.247 45 L HN 0.629 nan 8.230 nan 0.000 0.416 46 E N 2.524 122.838 120.200 0.190 0.000 2.222 46 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 46 E C -1.742 175.040 176.600 0.304 0.000 0.884 46 E CA -0.801 55.724 56.400 0.208 0.000 0.764 46 E CB 1.794 31.578 29.700 0.140 0.000 1.169 46 E HN 0.495 nan 8.360 nan 0.000 0.413 47 W N 5.982 127.355 121.300 0.121 0.000 2.365 47 W HA 0.327 4.987 4.660 -0.000 0.000 0.316 47 W C 0.036 176.646 176.519 0.151 0.000 1.164 47 W CA -0.342 57.089 57.345 0.142 0.000 1.204 47 W CB 1.162 30.678 29.460 0.093 0.000 1.213 47 W HN 0.402 nan 8.180 nan 0.000 0.539 48 V N 2.555 122.246 119.914 -0.371 0.000 2.627 48 V HA 0.599 4.719 4.120 -0.000 0.000 0.239 48 V C 0.664 176.141 176.094 -1.028 0.000 1.077 48 V CA 0.576 62.592 62.300 -0.474 0.000 1.103 48 V CB -1.165 30.637 31.823 -0.035 0.000 0.802 48 V HN 0.793 nan 8.190 nan 0.000 0.482 49 A N 0.182 122.391 122.820 -1.019 0.000 2.609 49 A HA 0.857 5.177 4.320 -0.000 0.000 0.291 49 A C -0.789 176.537 177.584 -0.430 0.000 1.096 49 A CA -0.775 50.753 52.037 -0.849 0.000 0.684 49 A CB 1.998 20.734 19.000 -0.441 0.000 1.282 49 A HN 0.482 nan 8.150 nan 0.000 0.412 50 R N 0.719 121.107 120.500 -0.187 0.000 2.744 50 R HA 0.842 5.182 4.340 -0.000 0.000 0.279 50 R C -1.983 174.279 176.300 -0.064 0.000 0.977 50 R CA -0.531 55.506 56.100 -0.105 0.000 0.906 50 R CB 1.579 31.895 30.300 0.027 0.000 1.197 50 R HN 0.842 nan 8.270 nan 0.000 0.463 51 I N 2.708 123.263 120.570 -0.024 0.000 2.686 51 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 51 I C -1.803 174.338 176.117 0.039 0.000 1.114 51 I CA -1.053 60.276 61.300 0.048 0.000 1.038 51 I CB 2.138 40.164 38.000 0.044 0.000 1.238 51 I HN 0.724 nan 8.210 nan 0.000 0.420 52 Y N 9.083 129.264 120.300 -0.199 0.000 2.504 52 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 52 Y C -2.224 173.511 175.900 -0.275 0.000 0.974 52 Y CA -2.692 55.116 58.100 -0.488 0.000 1.232 52 Y CB 1.055 39.158 38.460 -0.595 0.000 1.108 52 Y HN 0.401 nan 8.280 nan 0.000 0.509 53 P HA -0.170 nan 4.420 nan 0.000 0.216 53 P C 1.464 178.569 177.300 -0.325 0.000 1.153 53 P CA 2.291 65.246 63.100 -0.242 0.000 0.858 53 P CB 0.445 32.020 31.700 -0.208 0.000 0.789 54 T N 0.496 114.688 114.554 -0.602 0.000 2.474 54 T HA -0.177 4.173 4.350 -0.000 0.000 0.254 54 T C 1.350 175.833 174.700 -0.361 0.000 1.191 54 T CA 2.133 63.917 62.100 -0.527 0.000 1.231 54 T CB -1.297 67.096 68.868 -0.792 0.000 0.865 54 T HN 0.284 nan 8.240 nan 0.000 0.398 55 N N 1.169 119.638 118.700 -0.385 0.000 2.449 55 N HA 0.188 4.928 4.740 -0.000 0.000 0.191 55 N C 1.124 176.487 175.510 -0.245 0.000 1.161 55 N CA 0.870 53.710 53.050 -0.350 0.000 0.863 55 N CB -0.656 37.459 38.487 -0.620 0.000 0.980 55 N HN 0.648 nan 8.380 nan 0.000 0.458 56 G N -0.922 107.791 108.800 -0.146 0.000 2.179 56 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 56 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 56 G C -0.754 174.269 174.900 0.205 0.000 1.010 56 G CA 0.259 45.376 45.100 0.027 0.000 0.736 56 G HN 0.363 nan 8.290 nan 0.000 0.513 57 Y N 1.313 121.680 120.300 0.113 0.000 2.304 57 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 57 Y C 1.299 177.265 175.900 0.110 0.000 1.123 57 Y CA -0.931 57.242 58.100 0.122 0.000 1.218 57 Y CB 0.829 39.376 38.460 0.145 0.000 1.207 57 Y HN 0.334 nan 8.280 nan 0.000 0.495 58 T N 0.935 115.652 114.554 0.272 0.000 2.952 58 T HA 0.899 5.249 4.350 -0.000 0.000 0.286 58 T C -0.547 174.186 174.700 0.055 0.000 1.024 58 T CA -1.072 61.080 62.100 0.087 0.000 1.029 58 T CB 2.051 70.953 68.868 0.057 0.000 1.094 58 T HN 0.540 nan 8.240 nan 0.000 0.515 59 R N 0.235 120.657 120.500 -0.131 0.000 2.522 59 R HA 0.535 4.875 4.340 -0.000 0.000 0.273 59 R C -1.888 174.271 176.300 -0.234 0.000 1.133 59 R CA -0.514 55.602 56.100 0.027 0.000 0.969 59 R CB 1.469 31.899 30.300 0.216 0.000 1.235 59 R HN 0.725 nan 8.270 nan 0.000 0.433 60 Y N 0.409 120.799 120.300 0.149 0.000 2.549 60 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 60 Y C 0.415 176.393 175.900 0.129 0.000 1.053 60 Y CA -1.311 56.790 58.100 0.001 0.000 1.105 60 Y CB 1.754 40.195 38.460 -0.033 0.000 1.258 60 Y HN 0.672 nan 8.280 nan 0.000 0.478 61 A N 0.751 123.674 122.820 0.171 0.000 2.425 61 A HA 0.169 4.489 4.320 -0.000 0.000 0.249 61 A C 0.419 178.092 177.584 0.150 0.000 1.084 61 A CA -0.288 51.905 52.037 0.259 0.000 0.781 61 A CB -0.081 19.001 19.000 0.137 0.000 1.019 61 A HN 0.950 nan 8.150 nan 0.000 0.490 62 D N 0.824 121.305 120.400 0.135 0.000 2.309 62 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 62 D C 1.937 178.240 176.300 0.006 0.000 0.968 62 D CA 1.924 55.964 54.000 0.067 0.000 0.882 62 D CB 0.110 40.952 40.800 0.070 0.000 0.918 62 D HN 0.614 nan 8.370 nan 0.000 0.503 63 S N -1.357 114.334 115.700 -0.015 0.000 2.603 63 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 63 S C 1.447 175.947 174.600 -0.168 0.000 0.967 63 S CA -0.086 58.078 58.200 -0.060 0.000 0.920 63 S CB 0.787 63.965 63.200 -0.037 0.000 0.773 63 S HN 0.123 nan 8.310 nan 0.000 0.529 64 V N 0.660 120.436 119.914 -0.230 0.000 3.245 64 V HA 0.207 4.327 4.120 -0.000 0.000 0.246 64 V C 0.486 176.371 176.094 -0.349 0.000 1.487 64 V CA 0.049 62.042 62.300 -0.511 0.000 1.154 64 V CB 0.430 31.852 31.823 -0.668 0.000 0.971 64 V HN 0.582 nan 8.190 nan 0.000 0.443 65 K N 0.648 120.928 120.400 -0.199 0.000 2.440 65 K HA 0.383 4.703 4.320 -0.000 0.000 0.270 65 K C 1.106 177.545 176.600 -0.268 0.000 0.980 65 K CA 0.860 56.940 56.287 -0.345 0.000 0.953 65 K CB 0.502 32.908 32.500 -0.156 0.000 0.925 65 K HN 0.444 nan 8.250 nan 0.000 0.497 66 G N 2.442 111.047 108.800 -0.324 0.000 2.812 66 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 66 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 66 G C 1.185 176.028 174.900 -0.096 0.000 1.275 66 G CA 0.292 45.292 45.100 -0.165 0.000 0.769 66 G HN 0.665 nan 8.290 nan 0.000 0.527 67 R N -0.439 120.040 120.500 -0.035 0.000 2.200 67 R HA 0.317 4.657 4.340 -0.000 0.000 0.208 67 R C 0.205 176.694 176.300 0.315 0.000 1.033 67 R CA 0.767 56.941 56.100 0.123 0.000 1.000 67 R CB 0.052 30.468 30.300 0.194 0.000 0.906 67 R HN 0.330 nan 8.270 nan 0.000 0.462 68 F N -0.335 119.501 119.950 -0.190 0.000 2.561 68 F HA 0.390 4.917 4.527 -0.000 0.000 0.321 68 F C 0.016 175.735 175.800 -0.135 0.000 1.065 68 F CA -1.401 56.520 58.000 -0.131 0.000 0.934 68 F CB 2.062 41.045 39.000 -0.028 0.000 1.215 68 F HN -0.359 nan 8.300 nan 0.000 0.471 69 T N 3.404 118.069 114.554 0.184 0.000 2.937 69 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 69 T C -0.518 174.327 174.700 0.243 0.000 0.991 69 T CA -0.367 61.888 62.100 0.258 0.000 0.990 69 T CB 1.548 70.477 68.868 0.102 0.000 0.991 69 T HN 0.539 nan 8.240 nan 0.000 0.440 70 I N 2.976 123.736 120.570 0.316 0.000 2.677 70 I HA 0.695 4.865 4.170 -0.000 0.000 0.305 70 I C -0.292 175.934 176.117 0.182 0.000 0.988 70 I CA 0.055 61.460 61.300 0.175 0.000 1.260 70 I CB 0.916 38.989 38.000 0.121 0.000 1.410 70 I HN 0.811 nan 8.210 nan 0.000 0.523 71 S N 4.789 120.612 115.700 0.204 0.000 2.588 71 S HA 0.870 5.340 4.470 -0.000 0.000 0.269 71 S C -1.074 173.670 174.600 0.239 0.000 1.157 71 S CA -0.802 57.517 58.200 0.198 0.000 0.824 71 S CB 1.464 64.771 63.200 0.179 0.000 1.126 71 S HN 0.912 nan 8.310 nan 0.000 0.464 72 A N 0.418 123.347 122.820 0.183 0.000 2.469 72 A HA 0.833 5.153 4.320 -0.000 0.000 0.299 72 A C -1.810 175.870 177.584 0.159 0.000 1.098 72 A CA -0.507 51.610 52.037 0.134 0.000 0.737 72 A CB 1.671 20.682 19.000 0.018 0.000 1.312 72 A HN 0.769 nan 8.150 nan 0.000 0.414 73 D N 1.399 121.890 120.400 0.152 0.000 2.469 73 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 73 D C 1.110 177.417 176.300 0.011 0.000 1.173 73 D CA 0.324 54.387 54.000 0.106 0.000 0.882 73 D CB 1.285 42.199 40.800 0.190 0.000 1.129 73 D HN 0.534 nan 8.370 nan 0.000 0.549 74 T N 0.105 114.639 114.554 -0.032 0.000 3.118 74 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 74 T C 1.246 175.908 174.700 -0.064 0.000 1.166 74 T CA 0.740 62.797 62.100 -0.072 0.000 1.073 74 T CB 0.067 68.882 68.868 -0.089 0.000 0.884 74 T HN 0.145 nan 8.240 nan 0.000 0.550 75 S N 0.623 116.302 115.700 -0.035 0.000 2.527 75 S HA 0.248 4.718 4.470 -0.000 0.000 0.227 75 S C 1.707 176.291 174.600 -0.027 0.000 1.059 75 S CA -0.273 57.908 58.200 -0.031 0.000 0.919 75 S CB 0.145 63.335 63.200 -0.017 0.000 0.805 75 S HN 0.418 nan 8.310 nan 0.000 0.500 76 K N 1.213 121.608 120.400 -0.008 0.000 2.400 76 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 76 K C -0.043 176.528 176.600 -0.047 0.000 1.033 76 K CA 0.083 56.369 56.287 -0.001 0.000 1.021 76 K CB 0.105 32.643 32.500 0.063 0.000 0.808 76 K HN 0.118 nan 8.250 nan 0.000 0.505 77 N N 0.935 119.585 118.700 -0.082 0.000 2.754 77 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 77 N C -1.604 173.798 175.510 -0.180 0.000 1.093 77 N CA 1.103 54.061 53.050 -0.153 0.000 0.699 77 N CB -1.140 37.241 38.487 -0.177 0.000 1.016 77 N HN 0.086 nan 8.380 nan 0.000 0.552 78 T N -0.771 113.675 114.554 -0.180 0.000 2.906 78 T HA 0.902 5.251 4.350 -0.000 0.000 0.295 78 T C -0.335 174.092 174.700 -0.455 0.000 1.075 78 T CA 0.018 61.933 62.100 -0.309 0.000 1.005 78 T CB 2.104 70.796 68.868 -0.294 0.000 1.136 78 T HN 0.354 nan 8.240 nan 0.000 0.498 79 A N 1.227 123.730 122.820 -0.528 0.000 2.430 79 A HA 0.920 5.240 4.320 -0.000 0.000 0.300 79 A C -2.072 175.305 177.584 -0.344 0.000 1.124 79 A CA -0.754 51.096 52.037 -0.312 0.000 0.766 79 A CB 1.219 20.192 19.000 -0.046 0.000 1.328 79 A HN 0.777 nan 8.150 nan 0.000 0.424 80 Y N -0.812 119.636 120.300 0.247 0.000 2.479 80 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 80 Y C -0.810 175.058 175.900 -0.053 0.000 1.055 80 Y CA -0.599 57.575 58.100 0.123 0.000 1.023 80 Y CB 2.185 40.661 38.460 0.027 0.000 1.287 80 Y HN 0.567 nan 8.280 nan 0.000 0.447 81 L N 3.325 124.398 121.223 -0.250 0.000 2.294 81 L HA 0.521 4.861 4.340 -0.000 0.000 0.283 81 L C -0.668 175.969 176.870 -0.389 0.000 1.015 81 L CA -0.642 53.914 54.840 -0.472 0.000 0.831 81 L CB 1.262 42.697 42.059 -1.040 0.000 1.217 81 L HN 0.664 nan 8.230 nan 0.000 0.420 82 Q N 5.362 125.009 119.800 -0.255 0.000 2.294 82 Q HA 0.568 4.907 4.340 -0.000 0.000 0.257 82 Q C -1.334 174.395 176.000 -0.451 0.000 0.955 82 Q CA 0.188 55.823 55.803 -0.279 0.000 0.936 82 Q CB 0.906 29.550 28.738 -0.157 0.000 1.188 82 Q HN 0.603 nan 8.270 nan 0.000 0.420 83 M N 3.308 122.547 119.600 -0.602 0.000 2.190 83 M HA 0.572 5.052 4.480 -0.000 0.000 0.312 83 M C -0.902 175.119 176.300 -0.465 0.000 0.990 83 M CA -0.804 53.926 55.300 -0.950 0.000 0.927 83 M CB 1.598 33.374 32.600 -1.374 0.000 1.571 83 M HN 0.347 nan 8.290 nan 0.000 0.427 84 N N 0.664 119.210 118.700 -0.257 0.000 2.381 84 N HA 0.419 5.159 4.740 -0.000 0.000 0.294 84 N C -0.361 175.154 175.510 0.008 0.000 1.216 84 N CA -0.445 52.549 53.050 -0.094 0.000 0.803 84 N CB 1.968 40.419 38.487 -0.059 0.000 1.372 84 N HN 0.797 nan 8.380 nan 0.000 0.500 85 S N -0.079 115.625 115.700 0.007 0.000 3.559 85 S HA -0.177 4.293 4.470 -0.000 0.000 0.369 85 S C 0.242 174.882 174.600 0.067 0.000 0.987 85 S CA 0.144 58.364 58.200 0.034 0.000 1.187 85 S CB -1.628 61.597 63.200 0.043 0.000 0.914 85 S HN 0.390 nan 8.310 nan 0.000 0.480 86 L N 1.174 122.425 121.223 0.046 0.000 2.559 86 L HA 0.129 4.469 4.340 -0.000 0.000 0.274 86 L C 1.095 178.011 176.870 0.076 0.000 1.205 86 L CA 0.630 55.515 54.840 0.075 0.000 0.907 86 L CB 0.177 42.248 42.059 0.020 0.000 1.153 86 L HN 0.316 nan 8.230 nan 0.000 0.490 87 R N 2.319 122.879 120.500 0.099 0.000 2.668 87 R HA 0.452 4.792 4.340 -0.000 0.000 0.279 87 R C 0.915 177.270 176.300 0.092 0.000 0.976 87 R CA -0.397 55.750 56.100 0.079 0.000 0.978 87 R CB 1.147 31.488 30.300 0.070 0.000 1.133 87 R HN 0.706 nan 8.270 nan 0.000 0.484 88 A N 1.766 124.633 122.820 0.078 0.000 2.139 88 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 88 A C 1.230 178.871 177.584 0.096 0.000 1.159 88 A CA 1.512 53.602 52.037 0.088 0.000 0.662 88 A CB -0.413 18.631 19.000 0.073 0.000 0.796 88 A HN 0.796 nan 8.150 nan 0.000 0.463 89 E N -0.073 120.180 120.200 0.089 0.000 2.445 89 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 89 E C -0.514 176.157 176.600 0.117 0.000 1.069 89 E CA 0.285 56.738 56.400 0.088 0.000 0.871 89 E CB -0.179 29.560 29.700 0.065 0.000 0.991 89 E HN 0.527 nan 8.360 nan 0.000 0.481 90 D N 1.385 121.884 120.400 0.165 0.000 2.363 90 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 90 D C -0.202 176.279 176.300 0.302 0.000 1.093 90 D CA 0.106 54.269 54.000 0.270 0.000 0.837 90 D CB 0.436 41.440 40.800 0.339 0.000 0.948 90 D HN -0.017 nan 8.370 nan 0.000 0.507 91 T N 1.539 116.211 114.554 0.197 0.000 2.817 91 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 91 T C 0.276 175.047 174.700 0.119 0.000 0.958 91 T CA -0.007 62.198 62.100 0.176 0.000 1.157 91 T CB 1.011 69.960 68.868 0.135 0.000 0.898 91 T HN 0.176 nan 8.240 nan 0.000 0.536 92 A N 3.050 125.936 122.820 0.109 0.000 2.490 92 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 92 A C -1.290 176.251 177.584 -0.072 0.000 1.047 92 A CA -0.808 51.184 52.037 -0.074 0.000 0.632 92 A CB 0.760 19.557 19.000 -0.338 0.000 1.323 92 A HN 0.564 nan 8.150 nan 0.000 0.448 93 V N 0.687 120.497 119.914 -0.173 0.000 2.427 93 V HA 0.507 4.626 4.120 -0.000 0.000 0.286 93 V C -1.216 174.636 176.094 -0.404 0.000 1.034 93 V CA -0.148 62.035 62.300 -0.194 0.000 0.893 93 V CB 0.964 32.643 31.823 -0.240 0.000 0.982 93 V HN 0.666 nan 8.190 nan 0.000 0.452 94 Y N 4.168 124.374 120.300 -0.158 0.000 2.335 94 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 94 Y C -0.472 175.466 175.900 0.063 0.000 0.977 94 Y CA -0.514 57.625 58.100 0.065 0.000 1.114 94 Y CB 1.418 39.990 38.460 0.187 0.000 1.182 94 Y HN 0.541 nan 8.280 nan 0.000 0.463 95 Y N 1.736 122.336 120.300 0.500 0.000 2.446 95 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 95 Y C 0.106 176.028 175.900 0.036 0.000 0.984 95 Y CA -1.538 56.758 58.100 0.326 0.000 1.058 95 Y CB 1.231 39.986 38.460 0.491 0.000 1.220 95 Y HN 0.671 nan 8.280 nan 0.000 0.455 96 c N 0.240 118.711 118.600 -0.215 0.000 2.399 96 c HA 0.987 5.557 4.570 -0.000 0.000 0.348 96 c C -0.101 173.783 174.090 -0.344 0.000 1.183 96 c CA -0.849 55.067 56.329 -0.688 0.000 2.023 96 c CB 0.731 42.515 42.510 -1.209 0.000 2.361 96 c HN 0.946 nan 8.230 nan 0.000 0.521 97 S N 0.449 115.917 115.700 -0.387 0.000 2.565 97 S HA 0.615 5.085 4.470 -0.000 0.000 0.269 97 S C -1.105 173.409 174.600 -0.145 0.000 1.153 97 S CA -0.850 57.109 58.200 -0.402 0.000 0.835 97 S CB 1.201 63.749 63.200 -1.087 0.000 1.122 97 S HN 1.195 nan 8.310 nan 0.000 0.462 98 R N -0.082 120.394 120.500 -0.041 0.000 2.549 98 R HA 0.478 4.818 4.340 -0.000 0.000 0.267 98 R C -1.640 174.852 176.300 0.319 0.000 1.045 98 R CA -0.560 55.628 56.100 0.147 0.000 1.115 98 R CB 0.765 31.062 30.300 -0.005 0.000 1.121 98 R HN 0.745 nan 8.270 nan 0.000 0.543 99 W N 1.943 123.359 121.300 0.193 0.000 2.463 99 W HA 0.443 5.103 4.660 -0.000 0.000 0.316 99 W C -0.486 176.144 176.519 0.184 0.000 1.004 99 W CA -0.567 56.888 57.345 0.183 0.000 1.309 99 W CB 1.468 31.123 29.460 0.326 0.000 1.288 99 W HN 0.775 nan 8.180 nan 0.000 0.423 100 G N 1.663 110.612 108.800 0.248 0.000 2.537 100 G HA2 0.442 4.401 3.960 -0.000 0.000 0.273 100 G HA3 0.442 4.401 3.960 -0.000 0.000 0.273 100 G C 0.794 175.778 174.900 0.141 0.000 1.189 100 G CA -0.092 45.161 45.100 0.256 0.000 0.881 100 G HN 1.285 nan 8.290 nan 0.000 0.535 101 G N 0.379 109.310 108.800 0.217 0.000 2.390 101 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.299 101 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.299 101 G C 0.498 175.366 174.900 -0.053 0.000 1.002 101 G CA 0.932 46.046 45.100 0.024 0.000 0.979 101 G HN 1.147 nan 8.290 nan 0.000 0.513 102 D N -2.052 118.385 120.400 0.061 0.000 2.811 102 D HA -0.183 4.457 4.640 -0.000 0.000 0.231 102 D C 1.781 177.956 176.300 -0.209 0.000 1.157 102 D CA 3.070 57.117 54.000 0.079 0.000 0.716 102 D CB -1.211 39.628 40.800 0.065 0.000 1.077 102 D HN 1.978 nan 8.370 nan 0.000 0.428 103 G N -0.900 107.574 108.800 -0.544 0.000 2.339 103 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.209 103 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.209 103 G C 0.873 175.274 174.900 -0.832 0.000 1.015 103 G CA 0.374 44.605 45.100 -1.449 0.000 0.635 103 G HN 0.374 nan 8.290 nan 0.000 0.499 104 F N 1.502 121.068 119.950 -0.640 0.000 2.154 104 F HA 0.039 4.566 4.527 -0.000 0.000 0.301 104 F C 2.066 177.540 175.800 -0.543 0.000 1.087 104 F CA 2.136 59.786 58.000 -0.584 0.000 1.274 104 F CB -0.087 38.522 39.000 -0.651 0.000 1.009 104 F HN 0.261 nan 8.300 nan 0.000 0.485 105 Y N 0.316 120.447 120.300 -0.282 0.000 2.466 105 Y HA 0.529 5.079 4.550 -0.000 0.000 0.272 105 Y C 1.296 177.033 175.900 -0.273 0.000 1.169 105 Y CA -0.264 57.658 58.100 -0.297 0.000 1.285 105 Y CB -1.047 37.341 38.460 -0.121 0.000 1.078 105 Y HN 0.291 nan 8.280 nan 0.000 0.523 106 A N 0.320 122.953 122.820 -0.312 0.000 5.699 106 A HA -0.326 3.994 4.320 -0.000 0.000 0.280 106 A C 0.389 177.944 177.584 -0.048 0.000 2.071 106 A CA 1.026 52.883 52.037 -0.299 0.000 0.714 106 A CB -1.368 17.548 19.000 -0.141 0.000 1.162 106 A HN 0.244 nan 8.150 nan 0.000 0.363 107 M N 1.777 121.442 119.600 0.107 0.000 2.664 107 M HA 0.206 4.686 4.480 -0.000 0.000 0.332 107 M C 0.612 176.962 176.300 0.083 0.000 1.354 107 M CA 0.448 55.793 55.300 0.076 0.000 1.399 107 M CB 0.097 32.628 32.600 -0.116 0.000 1.224 107 M HN 0.707 nan 8.290 nan 0.000 0.479 108 D N 1.016 121.439 120.400 0.037 0.000 2.249 108 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 108 D C -0.254 175.875 176.300 -0.284 0.000 0.962 108 D CA 1.144 55.090 54.000 -0.090 0.000 0.860 108 D CB 0.018 40.753 40.800 -0.108 0.000 0.955 108 D HN 0.334 nan 8.370 nan 0.000 0.505 109 Y N -1.402 118.884 120.300 -0.022 0.000 2.462 109 Y HA 0.467 5.017 4.550 -0.000 0.000 0.346 109 Y C -0.813 175.060 175.900 -0.045 0.000 0.976 109 Y CA -1.174 56.937 58.100 0.018 0.000 1.044 109 Y CB 1.609 40.006 38.460 -0.105 0.000 1.230 109 Y HN -0.235 nan 8.280 nan 0.000 0.455 110 W N 0.530 121.898 121.300 0.115 0.000 2.950 110 W HA 0.707 5.367 4.660 -0.000 0.000 0.340 110 W C 0.193 176.774 176.519 0.103 0.000 1.139 110 W CA -1.102 56.280 57.345 0.063 0.000 1.188 110 W CB 1.524 30.954 29.460 -0.050 0.000 1.426 110 W HN 0.672 nan 8.180 nan 0.000 0.531 111 G N 0.347 109.367 108.800 0.367 0.000 2.537 111 G HA2 0.190 4.150 3.960 -0.000 0.000 0.297 111 G HA3 0.190 4.150 3.960 -0.000 0.000 0.297 111 G C 0.238 175.351 174.900 0.355 0.000 1.310 111 G CA -0.276 44.995 45.100 0.284 0.000 1.027 111 G HN 0.411 nan 8.290 nan 0.000 0.505 112 Q N -0.638 119.325 119.800 0.272 0.000 2.311 112 Q HA 0.173 4.513 4.340 -0.000 0.000 0.203 112 Q C 1.259 177.461 176.000 0.336 0.000 0.954 112 Q CA 1.108 57.077 55.803 0.276 0.000 0.885 112 Q CB -0.008 28.833 28.738 0.172 0.000 0.963 112 Q HN 1.134 nan 8.270 nan 0.000 0.471 113 G N 0.267 109.229 108.800 0.270 0.000 2.619 113 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 113 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 113 G C -0.686 174.251 174.900 0.062 0.000 1.256 113 G CA -0.349 44.775 45.100 0.040 0.000 0.826 113 G HN 0.148 nan 8.290 nan 0.000 0.619 114 T N -1.037 113.554 114.554 0.061 0.000 2.928 114 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 114 T C -0.352 174.405 174.700 0.095 0.000 1.000 114 T CA -0.605 61.550 62.100 0.092 0.000 0.989 114 T CB 2.063 71.003 68.868 0.120 0.000 1.005 114 T HN 1.623 nan 8.240 nan 0.000 0.442 115 L N 3.748 125.007 121.223 0.060 0.000 2.315 115 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 115 L C -0.795 176.126 176.870 0.085 0.000 1.089 115 L CA -0.161 54.718 54.840 0.065 0.000 0.833 115 L CB 0.457 42.530 42.059 0.024 0.000 1.170 115 L HN 0.609 nan 8.230 nan 0.000 0.442 116 V N 4.857 124.865 119.914 0.156 0.000 2.294 116 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 116 V C 0.272 176.448 176.094 0.136 0.000 1.027 116 V CA -0.434 61.942 62.300 0.125 0.000 0.823 116 V CB 1.000 32.902 31.823 0.132 0.000 1.030 116 V HN 0.839 nan 8.190 nan 0.000 0.457 117 T N 4.723 119.329 114.554 0.087 0.000 2.743 117 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 117 T C 0.041 174.813 174.700 0.119 0.000 0.945 117 T CA -0.155 62.006 62.100 0.102 0.000 1.030 117 T CB 1.311 70.218 68.868 0.064 0.000 0.912 117 T HN 0.304 nan 8.240 nan 0.000 0.483 118 V N 4.083 124.078 119.914 0.134 0.000 2.259 118 V HA 0.504 4.624 4.120 -0.000 0.000 0.267 118 V C 0.142 176.315 176.094 0.133 0.000 1.051 118 V CA -0.336 62.033 62.300 0.115 0.000 0.830 118 V CB 0.719 32.604 31.823 0.104 0.000 1.080 118 V HN 0.895 nan 8.190 nan 0.000 0.467 119 S N 2.493 118.285 115.700 0.154 0.000 2.541 119 S HA 0.408 4.878 4.470 -0.000 0.000 0.280 119 S C 1.071 175.721 174.600 0.082 0.000 1.112 119 S CA 0.075 58.367 58.200 0.154 0.000 0.925 119 S CB 2.171 65.567 63.200 0.326 0.000 1.067 119 S HN 0.747 nan 8.310 nan 0.000 0.479 120 S N 3.162 118.873 115.700 0.018 0.000 2.461 120 S HA 0.267 4.737 4.470 -0.000 0.000 0.228 120 S C 1.049 175.614 174.600 -0.059 0.000 1.005 120 S CA 0.296 58.488 58.200 -0.013 0.000 0.942 120 S CB -0.524 62.663 63.200 -0.021 0.000 0.776 120 S HN 1.084 nan 8.310 nan 0.000 0.514 121 A N 2.291 125.023 122.820 -0.146 0.000 2.448 121 A HA 0.547 4.867 4.320 -0.000 0.000 0.239 121 A C 0.666 178.130 177.584 -0.201 0.000 1.080 121 A CA 0.023 51.876 52.037 -0.306 0.000 0.779 121 A CB 0.074 18.634 19.000 -0.733 0.000 1.026 121 A HN 0.702 nan 8.150 nan 0.000 0.499 122 S N -0.208 115.400 115.700 -0.154 0.000 2.689 122 S HA 0.677 5.147 4.470 -0.000 0.000 0.306 122 S C 0.058 174.764 174.600 0.177 0.000 1.104 122 S CA 0.012 58.234 58.200 0.038 0.000 0.973 122 S CB 0.968 64.184 63.200 0.026 0.000 1.121 122 S HN 1.573 nan 8.310 nan 0.000 0.523 123 T N -0.599 114.107 114.554 0.252 0.000 2.902 123 T HA 0.279 4.629 4.350 -0.000 0.000 0.301 123 T C -0.368 174.492 174.700 0.266 0.000 1.012 123 T CA -0.321 61.974 62.100 0.326 0.000 1.151 123 T CB -0.174 68.813 68.868 0.198 0.000 0.946 123 T HN 0.798 nan 8.240 nan 0.000 0.542 124 K N 2.464 123.083 120.400 0.366 0.000 2.482 124 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 124 K C 0.350 177.165 176.600 0.357 0.000 0.936 124 K CA -0.850 55.601 56.287 0.274 0.000 0.791 124 K CB 1.774 34.389 32.500 0.192 0.000 1.213 124 K HN 0.875 nan 8.250 nan 0.000 0.428 125 G N 2.905 111.884 108.800 0.298 0.000 2.588 125 G HA2 0.411 4.371 3.960 -0.000 0.000 0.281 125 G HA3 0.411 4.371 3.960 -0.000 0.000 0.281 125 G C -2.641 172.301 174.900 0.070 0.000 1.236 125 G CA -1.278 43.968 45.100 0.244 0.000 0.969 125 G HN 0.383 nan 8.290 nan 0.000 0.504 126 P HA 0.274 nan 4.420 nan 0.000 0.280 126 P C -0.597 176.638 177.300 -0.109 0.000 1.244 126 P CA -0.353 62.705 63.100 -0.069 0.000 0.784 126 P CB 1.363 32.938 31.700 -0.208 0.000 0.913 127 S N 1.677 117.293 115.700 -0.140 0.000 2.465 127 S HA 0.345 4.815 4.470 -0.000 0.000 0.279 127 S C 0.084 174.295 174.600 -0.648 0.000 1.201 127 S CA -0.603 57.386 58.200 -0.352 0.000 1.053 127 S CB 0.376 63.437 63.200 -0.232 0.000 0.953 127 S HN 0.185 nan 8.310 nan 0.000 0.488 128 V N 4.713 124.196 119.914 -0.718 0.000 2.417 128 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 128 V C -1.103 174.623 176.094 -0.614 0.000 1.024 128 V CA -0.502 61.472 62.300 -0.543 0.000 0.861 128 V CB 0.916 32.575 31.823 -0.272 0.000 0.985 128 V HN 0.751 nan 8.190 nan 0.000 0.436 129 F N 5.323 125.295 119.950 0.036 0.000 2.551 129 F HA 0.631 5.158 4.527 -0.000 0.000 0.316 129 F C -2.230 173.608 175.800 0.062 0.000 1.089 129 F CA -2.934 55.093 58.000 0.045 0.000 0.915 129 F CB 1.751 40.779 39.000 0.047 0.000 1.186 129 F HN 0.304 nan 8.300 nan 0.000 0.456 130 P HA 0.244 nan 4.420 nan 0.000 0.269 130 P C -0.775 176.631 177.300 0.177 0.000 1.215 130 P CA -0.055 63.167 63.100 0.203 0.000 0.780 130 P CB 0.598 32.398 31.700 0.166 0.000 0.898 131 L N 1.221 122.543 121.223 0.166 0.000 2.490 131 L HA 0.466 4.806 4.340 -0.000 0.000 0.256 131 L C -0.058 176.872 176.870 0.100 0.000 1.089 131 L CA -0.788 54.125 54.840 0.123 0.000 0.916 131 L CB 1.025 43.165 42.059 0.136 0.000 1.188 131 L HN 0.366 nan 8.230 nan 0.000 0.476 132 A N 4.339 127.208 122.820 0.082 0.000 2.409 132 A HA 0.722 5.042 4.320 -0.000 0.000 0.262 132 A C -2.093 175.511 177.584 0.034 0.000 1.113 132 A CA -0.757 51.318 52.037 0.064 0.000 0.790 132 A CB -0.013 19.025 19.000 0.064 0.000 1.046 132 A HN 0.375 nan 8.150 nan 0.000 0.496 133 P HA 0.354 nan 4.420 nan 0.000 0.301 133 P C -0.344 176.962 177.300 0.010 0.000 1.309 133 P CA -0.511 62.589 63.100 -0.000 0.000 0.782 133 P CB 0.838 32.518 31.700 -0.033 0.000 1.282 134 S N -1.059 114.643 115.700 0.003 0.000 2.505 134 S HA 0.110 4.580 4.470 -0.000 0.000 0.276 134 S C 1.260 175.868 174.600 0.015 0.000 1.274 134 S CA -0.355 57.851 58.200 0.009 0.000 1.053 134 S CB -0.099 63.103 63.200 0.004 0.000 0.919 134 S HN 0.359 nan 8.310 nan 0.000 0.490 135 S N 2.720 118.432 115.700 0.020 0.000 2.421 135 S HA -0.236 4.234 4.470 -0.000 0.000 0.239 135 S C 1.531 176.144 174.600 0.022 0.000 1.054 135 S CA 2.078 60.293 58.200 0.025 0.000 1.035 135 S CB -0.315 62.898 63.200 0.023 0.000 0.840 135 S HN 0.875 nan 8.310 nan 0.000 0.475 136 K N -0.397 120.012 120.400 0.016 0.000 2.409 136 K HA 0.244 4.564 4.320 -0.000 0.000 0.237 136 K C -0.185 176.421 176.600 0.009 0.000 1.083 136 K CA 0.311 56.606 56.287 0.013 0.000 0.914 136 K CB 0.573 33.079 32.500 0.010 0.000 1.300 136 K HN 0.136 nan 8.250 nan 0.000 0.454 137 S N -0.849 114.854 115.700 0.004 0.000 2.564 137 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 137 S C -0.567 174.030 174.600 -0.005 0.000 1.124 137 S CA -0.908 57.291 58.200 -0.001 0.000 0.869 137 S CB 2.099 65.299 63.200 -0.000 0.000 1.105 137 S HN 0.402 nan 8.310 nan 0.000 0.472 138 T N 0.748 115.295 114.554 -0.011 0.000 3.518 138 T HA 0.159 4.509 4.350 -0.000 0.000 0.211 138 T C 0.964 175.657 174.700 -0.011 0.000 0.940 138 T CA -0.013 62.080 62.100 -0.012 0.000 1.307 138 T CB -0.371 68.484 68.868 -0.021 0.000 1.392 138 T HN 0.531 nan 8.240 nan 0.000 0.382 139 S N 0.755 116.446 115.700 -0.014 0.000 3.697 139 S HA 0.451 4.920 4.470 -0.000 0.000 0.207 139 S C 1.357 175.951 174.600 -0.009 0.000 1.459 139 S CA 0.534 58.728 58.200 -0.011 0.000 1.122 139 S CB -1.343 61.850 63.200 -0.012 0.000 1.311 139 S HN 0.877 nan 8.310 nan 0.000 0.487 140 G N 1.492 110.288 108.800 -0.007 0.000 2.900 140 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.223 140 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.223 140 G C 0.670 175.567 174.900 -0.005 0.000 1.293 140 G CA -0.160 44.937 45.100 -0.005 0.000 0.792 140 G HN 1.666 nan 8.290 nan 0.000 0.527 141 G N -1.048 107.748 108.800 -0.008 0.000 5.371 141 G HA2 0.526 4.486 3.960 -0.000 0.000 0.208 141 G HA3 0.526 4.486 3.960 -0.000 0.000 0.208 141 G C -0.283 174.609 174.900 -0.013 0.000 0.815 141 G CA 1.323 46.418 45.100 -0.007 0.000 0.735 141 G HN 1.361 nan 8.290 nan 0.000 0.284 142 T N 0.352 114.894 114.554 -0.020 0.000 3.066 142 T HA 0.672 5.022 4.350 -0.000 0.000 0.318 142 T C 0.102 174.776 174.700 -0.045 0.000 0.979 142 T CA 0.516 62.596 62.100 -0.033 0.000 1.025 142 T CB 0.651 69.501 68.868 -0.029 0.000 1.002 142 T HN 0.755 nan 8.240 nan 0.000 0.453 143 A N 3.419 126.200 122.820 -0.065 0.000 2.271 143 A HA 0.959 5.279 4.320 -0.000 0.000 0.288 143 A C 0.201 177.711 177.584 -0.123 0.000 1.094 143 A CA -0.409 51.579 52.037 -0.083 0.000 0.828 143 A CB 0.636 19.582 19.000 -0.090 0.000 1.091 143 A HN 1.323 nan 8.150 nan 0.000 0.493 144 A N 1.054 123.806 122.820 -0.115 0.000 2.408 144 A HA 0.641 4.960 4.320 -0.000 0.000 0.295 144 A C -0.819 176.687 177.584 -0.130 0.000 1.040 144 A CA -0.461 51.495 52.037 -0.134 0.000 0.707 144 A CB 0.862 19.822 19.000 -0.066 0.000 1.235 144 A HN 1.448 nan 8.150 nan 0.000 0.418 145 L N -0.170 120.929 121.223 -0.205 0.000 2.341 145 L HA 1.083 5.423 4.340 -0.000 0.000 0.254 145 L C 0.071 176.889 176.870 -0.088 0.000 1.040 145 L CA -0.339 54.422 54.840 -0.131 0.000 0.837 145 L CB 0.669 42.635 42.059 -0.155 0.000 1.425 145 L HN 1.240 nan 8.230 nan 0.000 0.414 146 G N -0.956 107.929 108.800 0.142 0.000 2.554 146 G HA2 0.561 4.521 3.960 -0.000 0.000 0.306 146 G HA3 0.561 4.521 3.960 -0.000 0.000 0.306 146 G C -2.062 173.096 174.900 0.431 0.000 1.320 146 G CA -0.407 44.919 45.100 0.377 0.000 0.800 146 G HN 0.796 nan 8.290 nan 0.000 0.481 147 c N -0.550 118.297 118.600 0.411 0.000 2.547 147 c HA 0.712 5.282 4.570 -0.000 0.000 0.313 147 c C -0.544 173.663 174.090 0.196 0.000 1.191 147 c CA -0.515 55.948 56.329 0.223 0.000 1.474 147 c CB 0.864 43.406 42.510 0.054 0.000 2.081 147 c HN 0.755 nan 8.230 nan 0.000 0.476 148 L N 4.539 125.865 121.223 0.172 0.000 2.301 148 L HA 0.647 4.987 4.340 -0.000 0.000 0.278 148 L C -0.232 176.708 176.870 0.116 0.000 1.022 148 L CA 0.092 55.040 54.840 0.180 0.000 0.854 148 L CB 1.052 43.257 42.059 0.243 0.000 1.226 148 L HN 0.581 nan 8.230 nan 0.000 0.429 149 V N 5.624 125.592 119.914 0.090 0.000 2.304 149 V HA 0.464 4.584 4.120 -0.000 0.000 0.269 149 V C -0.181 176.017 176.094 0.173 0.000 1.036 149 V CA -0.387 61.928 62.300 0.025 0.000 0.840 149 V CB 0.658 32.425 31.823 -0.094 0.000 1.036 149 V HN 0.822 nan 8.190 nan 0.000 0.466 150 K N 4.075 124.557 120.400 0.137 0.000 2.123 150 K HA 0.360 4.680 4.320 -0.000 0.000 0.259 150 K C -0.257 176.465 176.600 0.202 0.000 0.960 150 K CA -0.480 55.926 56.287 0.198 0.000 0.872 150 K CB 0.844 33.478 32.500 0.223 0.000 1.079 150 K HN 0.834 nan 8.250 nan 0.000 0.440 151 D N 1.937 122.441 120.400 0.174 0.000 2.737 151 D HA -0.225 4.415 4.640 -0.000 0.000 0.238 151 D C -0.924 175.466 176.300 0.151 0.000 1.157 151 D CA 1.196 55.261 54.000 0.109 0.000 0.694 151 D CB -1.146 39.714 40.800 0.100 0.000 1.021 151 D HN 0.449 nan 8.370 nan 0.000 0.420 152 Y N -1.586 118.749 120.300 0.058 0.000 2.675 152 Y HA 0.816 5.366 4.550 -0.000 0.000 0.328 152 Y C -0.874 175.159 175.900 0.221 0.000 1.092 152 Y CA -1.679 56.418 58.100 -0.005 0.000 1.190 152 Y CB 1.412 39.688 38.460 -0.307 0.000 1.350 152 Y HN -0.061 nan 8.280 nan 0.000 0.525 153 F N 1.993 122.076 119.950 0.222 0.000 2.669 153 F HA 0.529 5.056 4.527 -0.000 0.000 0.315 153 F C -2.918 173.173 175.800 0.485 0.000 1.109 153 F CA -1.934 56.236 58.000 0.283 0.000 1.028 153 F CB 2.103 41.187 39.000 0.141 0.000 1.287 153 F HN 0.446 nan 8.300 nan 0.000 0.452 154 P HA 0.218 nan 4.420 nan 0.000 0.338 154 P C -0.954 176.332 177.300 -0.022 0.000 1.308 154 P CA -0.108 62.626 63.100 -0.611 0.000 0.753 154 P CB 1.013 32.373 31.700 -0.567 0.000 1.579 155 E N 0.135 120.236 120.200 -0.166 0.000 2.319 155 E HA 0.321 4.670 4.350 -0.000 0.000 0.268 155 E C -1.759 174.834 176.600 -0.011 0.000 1.050 155 E CA -1.343 55.008 56.400 -0.081 0.000 0.878 155 E CB 0.253 29.818 29.700 -0.225 0.000 1.066 155 E HN 0.413 nan 8.360 nan 0.000 0.406 156 P HA 0.299 nan 4.420 nan 0.000 0.285 156 P C -0.588 176.762 177.300 0.084 0.000 1.285 156 P CA -0.580 62.543 63.100 0.038 0.000 0.854 156 P CB 1.493 33.187 31.700 -0.012 0.000 1.180 157 V N -0.151 119.707 119.914 -0.093 0.000 2.966 157 V HA 0.517 4.637 4.120 -0.000 0.000 0.317 157 V C -0.161 175.858 176.094 -0.125 0.000 1.070 157 V CA -0.104 62.055 62.300 -0.235 0.000 1.008 157 V CB 1.837 33.250 31.823 -0.684 0.000 1.070 157 V HN 0.682 nan 8.190 nan 0.000 0.457 158 T N 2.864 117.348 114.554 -0.116 0.000 3.011 158 T HA 0.511 4.860 4.350 -0.000 0.000 0.303 158 T C -1.194 173.446 174.700 -0.100 0.000 0.997 158 T CA -0.225 61.828 62.100 -0.078 0.000 1.007 158 T CB 1.319 70.154 68.868 -0.056 0.000 1.017 158 T HN 0.413 nan 8.240 nan 0.000 0.443 159 V N 4.025 123.887 119.914 -0.087 0.000 2.448 159 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 159 V C 0.073 176.097 176.094 -0.115 0.000 1.025 159 V CA -0.763 61.457 62.300 -0.132 0.000 0.859 159 V CB 1.679 33.441 31.823 -0.102 0.000 0.988 159 V HN 0.992 nan 8.190 nan 0.000 0.431 160 S N 2.960 118.548 115.700 -0.187 0.000 2.568 160 S HA 0.779 5.249 4.470 -0.000 0.000 0.293 160 S C -1.602 172.846 174.600 -0.253 0.000 1.089 160 S CA -0.805 57.331 58.200 -0.107 0.000 0.945 160 S CB 1.614 64.787 63.200 -0.046 0.000 1.077 160 S HN 0.507 nan 8.310 nan 0.000 0.485 161 W N 1.175 122.484 121.300 0.014 0.000 2.478 161 W HA 0.543 5.203 4.660 -0.000 0.000 0.318 161 W C -0.087 176.452 176.519 0.034 0.000 1.062 161 W CA -0.084 57.284 57.345 0.038 0.000 1.210 161 W CB 0.544 30.041 29.460 0.063 0.000 1.325 161 W HN 0.862 nan 8.180 nan 0.000 0.496 162 N N 2.116 120.929 118.700 0.188 0.000 2.671 162 N HA -0.225 4.515 4.740 -0.000 0.000 0.261 162 N C -0.022 175.521 175.510 0.056 0.000 1.053 162 N CA 1.287 54.403 53.050 0.110 0.000 0.732 162 N CB -1.490 37.080 38.487 0.137 0.000 0.887 162 N HN 0.493 nan 8.380 nan 0.000 0.546 163 S N -1.300 114.407 115.700 0.011 0.000 3.348 163 S HA -0.109 4.361 4.470 -0.000 0.000 0.366 163 S C 1.469 176.078 174.600 0.016 0.000 0.953 163 S CA 1.835 60.034 58.200 -0.002 0.000 1.255 163 S CB -1.576 61.620 63.200 -0.007 0.000 0.906 163 S HN 1.574 nan 8.310 nan 0.000 0.495 164 G N -0.631 108.190 108.800 0.035 0.000 2.159 164 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.256 164 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.256 164 G C 0.648 175.579 174.900 0.052 0.000 0.977 164 G CA 0.632 45.758 45.100 0.042 0.000 0.652 164 G HN 1.668 nan 8.290 nan 0.000 0.531 165 A N -0.803 122.056 122.820 0.064 0.000 2.169 165 A HA 0.661 4.981 4.320 -0.000 0.000 0.210 165 A C 1.159 178.788 177.584 0.075 0.000 1.168 165 A CA 0.664 52.735 52.037 0.057 0.000 0.813 165 A CB 0.240 19.266 19.000 0.043 0.000 0.861 165 A HN 0.802 nan 8.150 nan 0.000 0.481 166 L N 1.731 123.029 121.223 0.125 0.000 2.353 166 L HA 0.184 4.524 4.340 -0.000 0.000 0.269 166 L C 1.167 178.092 176.870 0.091 0.000 1.085 166 L CA -0.311 54.602 54.840 0.122 0.000 0.938 166 L CB 1.000 43.185 42.059 0.210 0.000 1.312 166 L HN 0.439 nan 8.230 nan 0.000 0.429 167 T N -1.583 112.996 114.554 0.042 0.000 2.809 167 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 167 T C 0.940 175.627 174.700 -0.021 0.000 1.039 167 T CA 0.630 62.741 62.100 0.019 0.000 1.141 167 T CB -0.094 68.778 68.868 0.007 0.000 0.869 167 T HN 0.581 nan 8.240 nan 0.000 0.437 168 S N 0.560 116.234 115.700 -0.042 0.000 2.541 168 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 168 S C 1.020 175.532 174.600 -0.146 0.000 1.196 168 S CA -0.292 57.858 58.200 -0.082 0.000 1.062 168 S CB 1.101 64.268 63.200 -0.054 0.000 1.009 168 S HN 1.013 nan 8.310 nan 0.000 0.502 169 G N 0.760 109.439 108.800 -0.201 0.000 2.323 169 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.292 169 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.292 169 G C -0.255 174.393 174.900 -0.420 0.000 1.040 169 G CA 0.090 45.007 45.100 -0.306 0.000 0.942 169 G HN 1.165 nan 8.290 nan 0.000 0.506 170 V N 2.314 121.972 119.914 -0.426 0.000 2.378 170 V HA 0.447 4.566 4.120 -0.000 0.000 0.288 170 V C -0.217 175.643 176.094 -0.391 0.000 1.016 170 V CA -1.072 61.023 62.300 -0.341 0.000 0.840 170 V CB 1.480 33.235 31.823 -0.112 0.000 0.994 170 V HN 0.414 nan 8.190 nan 0.000 0.431 171 H N 2.541 121.528 119.070 -0.138 0.000 2.551 171 H HA 0.447 5.003 4.556 -0.000 0.000 0.321 171 H C -0.256 174.881 175.328 -0.318 0.000 1.028 171 H CA -0.436 55.438 56.048 -0.291 0.000 1.215 171 H CB 1.830 31.340 29.762 -0.420 0.000 1.414 171 H HN 0.496 nan 8.280 nan 0.000 0.480 172 T N 5.502 119.958 114.554 -0.162 0.000 2.821 172 T HA 0.255 4.605 4.350 -0.000 0.000 0.307 172 T C 0.492 175.081 174.700 -0.184 0.000 1.034 172 T CA -0.542 61.519 62.100 -0.064 0.000 0.953 172 T CB -0.083 68.806 68.868 0.036 0.000 0.968 172 T HN 0.179 nan 8.240 nan 0.000 0.462 173 F N 3.121 123.136 119.950 0.109 0.000 2.485 173 F HA 0.321 4.848 4.527 -0.000 0.000 0.327 173 F C -1.406 174.436 175.800 0.071 0.000 1.203 173 F CA -1.817 56.230 58.000 0.079 0.000 1.295 173 F CB -0.309 38.735 39.000 0.073 0.000 1.191 173 F HN 0.342 nan 8.300 nan 0.000 0.588 174 P HA 0.197 nan 4.420 nan 0.000 0.270 174 P C -1.187 176.218 177.300 0.176 0.000 1.223 174 P CA -0.265 62.926 63.100 0.152 0.000 0.785 174 P CB 0.486 32.262 31.700 0.127 0.000 0.923 175 A N 1.467 124.364 122.820 0.129 0.000 2.302 175 A HA 0.493 4.813 4.320 -0.000 0.000 0.285 175 A C -0.555 177.149 177.584 0.200 0.000 1.105 175 A CA -0.299 51.835 52.037 0.161 0.000 0.816 175 A CB 0.428 19.440 19.000 0.019 0.000 1.067 175 A HN 0.394 nan 8.150 nan 0.000 0.489 176 V N 2.613 122.683 119.914 0.261 0.000 2.588 176 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 176 V C -0.705 175.516 176.094 0.212 0.000 1.042 176 V CA -0.545 61.878 62.300 0.206 0.000 0.877 176 V CB 1.652 33.551 31.823 0.126 0.000 0.996 176 V HN 0.829 nan 8.190 nan 0.000 0.425 177 L N 5.938 127.233 121.223 0.121 0.000 2.325 177 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 177 L C 0.573 177.393 176.870 -0.084 0.000 1.089 177 L CA 0.526 55.300 54.840 -0.110 0.000 0.836 177 L CB 0.853 42.835 42.059 -0.128 0.000 1.184 177 L HN 0.699 nan 8.230 nan 0.000 0.444 178 Q N 1.397 121.126 119.800 -0.119 0.000 2.535 178 Q HA 0.034 4.374 4.340 -0.000 0.000 0.228 178 Q C 1.404 177.355 176.000 -0.083 0.000 1.062 178 Q CA 0.624 56.382 55.803 -0.075 0.000 0.967 178 Q CB 0.937 29.635 28.738 -0.066 0.000 1.273 178 Q HN 0.851 nan 8.270 nan 0.000 0.554 179 S N -0.744 114.924 115.700 -0.052 0.000 2.383 179 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 179 S C 1.532 176.095 174.600 -0.061 0.000 1.026 179 S CA 1.165 59.337 58.200 -0.047 0.000 0.981 179 S CB -0.301 62.881 63.200 -0.030 0.000 0.818 179 S HN 0.619 nan 8.310 nan 0.000 0.472 180 S N 0.688 116.350 115.700 -0.063 0.000 2.881 180 S HA 0.413 4.883 4.470 -0.000 0.000 0.228 180 S C 1.646 176.178 174.600 -0.114 0.000 0.965 180 S CA 0.371 58.527 58.200 -0.073 0.000 0.998 180 S CB -1.134 62.035 63.200 -0.053 0.000 0.795 180 S HN 1.354 nan 8.310 nan 0.000 0.518 181 G N 0.426 109.143 108.800 -0.137 0.000 2.353 181 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.258 181 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.258 181 G C 0.112 174.860 174.900 -0.253 0.000 1.013 181 G CA 0.535 45.521 45.100 -0.190 0.000 0.622 181 G HN 0.479 nan 8.290 nan 0.000 0.535 182 L N -0.029 121.071 121.223 -0.205 0.000 2.439 182 L HA 0.590 4.930 4.340 -0.000 0.000 0.261 182 L C 0.852 177.516 176.870 -0.343 0.000 1.153 182 L CA -1.086 53.637 54.840 -0.195 0.000 0.808 182 L CB -0.094 41.915 42.059 -0.084 0.000 1.126 182 L HN 0.142 nan 8.230 nan 0.000 0.460 183 Y N -0.031 120.092 120.300 -0.295 0.000 2.354 183 Y HA 0.481 5.031 4.550 -0.000 0.000 0.322 183 Y C 0.707 176.400 175.900 -0.345 0.000 1.253 183 Y CA -0.027 57.790 58.100 -0.471 0.000 1.272 183 Y CB 1.684 39.519 38.460 -1.041 0.000 1.255 183 Y HN 0.564 nan 8.280 nan 0.000 0.500 184 S N 1.725 117.519 115.700 0.155 0.000 2.556 184 S HA 0.837 5.307 4.470 -0.000 0.000 0.271 184 S C -1.913 172.864 174.600 0.295 0.000 1.135 184 S CA -0.602 57.750 58.200 0.252 0.000 0.858 184 S CB 0.777 64.069 63.200 0.154 0.000 1.114 184 S HN 0.620 nan 8.310 nan 0.000 0.468 185 L N 0.561 121.961 121.223 0.295 0.000 2.671 185 L HA 0.939 5.279 4.340 -0.000 0.000 0.259 185 L C -1.071 175.933 176.870 0.222 0.000 1.021 185 L CA -0.432 54.557 54.840 0.249 0.000 0.871 185 L CB 1.432 43.639 42.059 0.247 0.000 1.472 185 L HN 0.486 nan 8.230 nan 0.000 0.410 186 S N 0.387 116.254 115.700 0.280 0.000 2.594 186 S HA 0.780 5.250 4.470 -0.000 0.000 0.296 186 S C -1.183 173.663 174.600 0.411 0.000 1.124 186 S CA -0.270 58.111 58.200 0.301 0.000 1.011 186 S CB 1.307 64.645 63.200 0.231 0.000 1.016 186 S HN 1.030 nan 8.310 nan 0.000 0.485 187 S N 3.143 119.054 115.700 0.353 0.000 2.509 187 S HA 0.840 5.310 4.470 -0.000 0.000 0.297 187 S C -0.476 174.407 174.600 0.471 0.000 1.118 187 S CA -0.451 57.996 58.200 0.411 0.000 1.074 187 S CB 0.795 64.276 63.200 0.467 0.000 1.038 187 S HN 1.042 nan 8.310 nan 0.000 0.498 188 V N 2.124 122.225 119.914 0.312 0.000 3.102 188 V HA 0.984 5.104 4.120 -0.000 0.000 0.312 188 V C -0.985 174.977 176.094 -0.220 0.000 1.135 188 V CA -0.823 61.533 62.300 0.094 0.000 1.022 188 V CB 1.503 33.435 31.823 0.182 0.000 1.056 188 V HN 0.735 nan 8.190 nan 0.000 0.436 189 V N -0.363 119.288 119.914 -0.438 0.000 2.971 189 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 189 V C -0.092 175.783 176.094 -0.365 0.000 1.130 189 V CA -0.147 61.829 62.300 -0.540 0.000 0.964 189 V CB 1.871 33.191 31.823 -0.838 0.000 1.029 189 V HN 1.151 nan 8.190 nan 0.000 0.427 190 T N 0.454 114.838 114.554 -0.284 0.000 2.853 190 T HA 0.697 5.047 4.350 -0.000 0.000 0.317 190 T C -0.170 174.404 174.700 -0.209 0.000 1.059 190 T CA -0.534 61.446 62.100 -0.200 0.000 0.954 190 T CB 0.819 69.619 68.868 -0.112 0.000 0.994 190 T HN 1.187 nan 8.240 nan 0.000 0.479 191 V N 0.366 120.132 119.914 -0.246 0.000 3.211 191 V HA 0.768 4.888 4.120 -0.000 0.000 0.319 191 V C -2.945 173.091 176.094 -0.097 0.000 1.096 191 V CA -3.401 58.789 62.300 -0.182 0.000 1.029 191 V CB 0.899 32.547 31.823 -0.290 0.000 1.137 191 V HN 0.430 nan 8.190 nan 0.000 0.453 192 P HA 0.247 nan 4.420 nan 0.000 0.271 192 P C 0.553 177.846 177.300 -0.010 0.000 1.220 192 P CA 0.334 63.425 63.100 -0.015 0.000 0.768 192 P CB 1.047 32.753 31.700 0.009 0.000 0.848 193 S N 1.441 117.132 115.700 -0.014 0.000 2.474 193 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 193 S C 1.687 176.295 174.600 0.014 0.000 0.997 193 S CA 1.477 59.673 58.200 -0.006 0.000 0.949 193 S CB -0.531 62.663 63.200 -0.009 0.000 0.766 193 S HN 0.585 nan 8.310 nan 0.000 0.517 194 S N 0.113 115.824 115.700 0.018 0.000 2.453 194 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 194 S C 1.810 176.434 174.600 0.040 0.000 1.005 194 S CA 0.723 58.938 58.200 0.024 0.000 0.949 194 S CB -0.244 62.967 63.200 0.018 0.000 0.774 194 S HN 0.328 nan 8.310 nan 0.000 0.510 195 S N 1.270 117.005 115.700 0.058 0.000 2.371 195 S HA 0.236 4.705 4.470 -0.000 0.000 0.224 195 S C 0.696 175.378 174.600 0.136 0.000 1.029 195 S CA 0.014 58.274 58.200 0.099 0.000 0.978 195 S CB -0.699 62.591 63.200 0.150 0.000 0.833 195 S HN 0.551 nan 8.310 nan 0.000 0.466 196 L N 1.862 123.169 121.223 0.139 0.000 2.737 196 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 196 L C 1.533 178.467 176.870 0.107 0.000 1.179 196 L CA 0.411 55.346 54.840 0.158 0.000 0.970 196 L CB -0.721 41.392 42.059 0.090 0.000 1.268 196 L HN 0.498 nan 8.230 nan 0.000 0.485 197 G N 1.868 110.730 108.800 0.102 0.000 2.259 197 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 197 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 197 G C 0.795 175.713 174.900 0.030 0.000 1.001 197 G CA 0.299 45.433 45.100 0.057 0.000 0.627 197 G HN 0.530 nan 8.290 nan 0.000 0.501 198 T N 0.885 115.457 114.554 0.030 0.000 2.901 198 T HA 0.220 4.570 4.350 -0.000 0.000 0.252 198 T C 1.034 175.718 174.700 -0.026 0.000 1.035 198 T CA 1.200 63.305 62.100 0.008 0.000 1.142 198 T CB 0.039 68.919 68.868 0.021 0.000 0.869 198 T HN 0.339 nan 8.240 nan 0.000 0.442 199 Q N 1.770 121.542 119.800 -0.045 0.000 2.257 199 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 199 Q C -0.444 175.364 176.000 -0.321 0.000 0.997 199 Q CA -0.243 55.439 55.803 -0.201 0.000 0.873 199 Q CB 1.908 30.496 28.738 -0.250 0.000 1.312 199 Q HN 0.415 nan 8.270 nan 0.000 0.450 200 T N -1.222 113.094 114.554 -0.398 0.000 2.888 200 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 200 T C -0.805 173.572 174.700 -0.538 0.000 1.017 200 T CA -0.547 61.363 62.100 -0.315 0.000 1.022 200 T CB 0.619 69.430 68.868 -0.095 0.000 1.013 200 T HN 0.310 nan 8.240 nan 0.000 0.465 201 Y N 1.484 121.870 120.300 0.144 0.000 2.376 201 Y HA 0.611 5.161 4.550 -0.000 0.000 0.326 201 Y C -0.158 175.918 175.900 0.293 0.000 0.970 201 Y CA -1.398 56.866 58.100 0.273 0.000 1.248 201 Y CB 1.043 39.650 38.460 0.244 0.000 1.117 201 Y HN 0.593 nan 8.280 nan 0.000 0.476 202 I N 3.851 124.616 120.570 0.325 0.000 2.465 202 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 202 I C -0.652 175.349 176.117 -0.193 0.000 1.014 202 I CA -0.943 60.398 61.300 0.068 0.000 1.093 202 I CB 1.523 39.526 38.000 0.006 0.000 1.267 202 I HN 0.629 nan 8.210 nan 0.000 0.431 203 c N 2.496 120.781 118.600 -0.525 0.000 2.351 203 c HA 0.546 5.116 4.570 -0.000 0.000 0.326 203 c C -0.227 173.584 174.090 -0.465 0.000 1.272 203 c CA -0.877 54.895 56.329 -0.929 0.000 1.650 203 c CB -0.112 41.617 42.510 -1.300 0.000 2.257 203 c HN 0.831 nan 8.230 nan 0.000 0.505 204 N N 2.449 120.898 118.700 -0.418 0.000 2.767 204 N HA 0.409 5.149 4.740 -0.000 0.000 0.238 204 N C -0.385 174.994 175.510 -0.217 0.000 1.083 204 N CA -0.423 52.480 53.050 -0.244 0.000 0.964 204 N CB 1.085 39.462 38.487 -0.182 0.000 1.252 204 N HN 0.640 nan 8.380 nan 0.000 0.512 205 V N 1.836 121.631 119.914 -0.198 0.000 2.686 205 V HA 0.178 4.298 4.120 -0.000 0.000 0.295 205 V C 0.338 176.357 176.094 -0.125 0.000 1.055 205 V CA -0.251 61.944 62.300 -0.174 0.000 1.050 205 V CB 0.985 32.698 31.823 -0.183 0.000 0.984 205 V HN 0.636 nan 8.190 nan 0.000 0.482 206 N N 1.693 120.328 118.700 -0.109 0.000 2.454 206 N HA 0.273 5.013 4.740 -0.000 0.000 0.291 206 N C -1.449 174.048 175.510 -0.021 0.000 1.079 206 N CA -0.543 52.471 53.050 -0.061 0.000 0.893 206 N CB 1.258 39.710 38.487 -0.059 0.000 1.512 206 N HN 0.745 nan 8.380 nan 0.000 0.497 207 H N 2.366 121.364 119.070 -0.120 0.000 2.697 207 H HA 0.403 4.959 4.556 -0.000 0.000 0.270 207 H C 0.170 175.466 175.328 -0.053 0.000 1.188 207 H CA -0.327 55.656 56.048 -0.108 0.000 1.322 207 H CB 0.733 30.434 29.762 -0.103 0.000 1.405 207 H HN 0.460 nan 8.280 nan 0.000 0.502 208 K N 3.343 123.652 120.400 -0.152 0.000 2.296 208 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 208 K C -0.950 175.526 176.600 -0.207 0.000 1.048 208 K CA 0.463 56.666 56.287 -0.140 0.000 0.966 208 K CB -0.429 32.021 32.500 -0.083 0.000 0.754 208 K HN 0.451 nan 8.250 nan 0.000 0.466 209 P HA -0.238 nan 4.420 nan 0.000 0.216 209 P C 1.067 178.224 177.300 -0.238 0.000 1.157 209 P CA 1.745 64.658 63.100 -0.312 0.000 0.880 209 P CB 0.027 31.481 31.700 -0.410 0.000 0.791 210 S N -3.262 112.255 115.700 -0.306 0.000 2.540 210 S HA 0.132 4.602 4.470 -0.000 0.000 0.218 210 S C 0.859 175.441 174.600 -0.031 0.000 0.977 210 S CA 0.317 58.476 58.200 -0.069 0.000 0.918 210 S CB -0.928 62.331 63.200 0.099 0.000 0.806 210 S HN 0.083 nan 8.310 nan 0.000 0.496 211 N N 0.844 119.505 118.700 -0.066 0.000 2.776 211 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 211 N C -1.085 174.421 175.510 -0.007 0.000 1.111 211 N CA 1.130 54.160 53.050 -0.034 0.000 0.711 211 N CB -1.992 36.482 38.487 -0.022 0.000 1.065 211 N HN 0.523 nan 8.380 nan 0.000 0.556 212 T N 1.248 115.811 114.554 0.015 0.000 2.771 212 T HA 0.326 4.676 4.350 -0.000 0.000 0.291 212 T C 0.066 174.766 174.700 0.000 0.000 0.954 212 T CA -0.262 61.854 62.100 0.028 0.000 1.045 212 T CB 1.449 70.364 68.868 0.077 0.000 0.917 212 T HN 0.060 nan 8.240 nan 0.000 0.484 213 K N 3.107 123.495 120.400 -0.020 0.000 2.535 213 K HA 0.556 4.876 4.320 -0.000 0.000 0.253 213 K C -1.189 175.380 176.600 -0.052 0.000 0.953 213 K CA -0.535 55.728 56.287 -0.040 0.000 0.863 213 K CB 2.015 34.493 32.500 -0.037 0.000 1.111 213 K HN 0.338 nan 8.250 nan 0.000 0.431 214 V N 2.205 122.073 119.914 -0.076 0.000 2.769 214 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 214 V C -0.553 175.479 176.094 -0.102 0.000 1.058 214 V CA -0.832 61.416 62.300 -0.087 0.000 0.952 214 V CB 2.163 33.920 31.823 -0.109 0.000 1.019 214 V HN 0.643 nan 8.190 nan 0.000 0.445 215 D N 2.081 122.429 120.400 -0.088 0.000 2.619 215 D HA 0.717 5.357 4.640 -0.000 0.000 0.241 215 D C -0.774 175.480 176.300 -0.077 0.000 1.087 215 D CA -0.575 53.370 54.000 -0.093 0.000 0.851 215 D CB 2.230 42.991 40.800 -0.065 0.000 1.474 215 D HN 0.372 nan 8.370 nan 0.000 0.478 216 K N 0.822 121.170 120.400 -0.087 0.000 2.535 216 K HA 0.328 4.648 4.320 -0.000 0.000 0.251 216 K C -1.486 175.110 176.600 -0.006 0.000 0.942 216 K CA -0.636 55.626 56.287 -0.042 0.000 0.798 216 K CB 1.593 34.058 32.500 -0.058 0.000 1.267 216 K HN 0.191 nan 8.250 nan 0.000 0.434 217 K N 3.727 124.156 120.400 0.047 0.000 2.316 217 K HA 0.344 4.664 4.320 -0.000 0.000 0.267 217 K C -0.701 175.984 176.600 0.142 0.000 1.025 217 K CA -0.797 55.547 56.287 0.095 0.000 0.896 217 K CB 0.831 33.372 32.500 0.067 0.000 1.124 217 K HN 0.468 nan 8.250 nan 0.000 0.451 218 V N 1.994 122.045 119.914 0.229 0.000 2.339 218 V HA 0.406 4.526 4.120 -0.000 0.000 0.261 218 V C -0.333 175.904 176.094 0.238 0.000 1.058 218 V CA -0.617 61.827 62.300 0.240 0.000 0.897 218 V CB 0.723 32.736 31.823 0.316 0.000 1.052 218 V HN 0.604 nan 8.190 nan 0.000 0.480 219 E N 4.481 124.780 120.200 0.166 0.000 2.212 219 E HA 0.544 4.893 4.350 -0.000 0.000 0.270 219 E C -2.526 174.138 176.600 0.107 0.000 0.956 219 E CA -2.310 54.176 56.400 0.143 0.000 0.825 219 E CB 1.502 31.266 29.700 0.106 0.000 1.167 219 E HN 0.486 nan 8.360 nan 0.000 0.400 220 P HA -0.103 nan 4.420 nan 0.000 0.266 220 P C -0.654 176.676 177.300 0.049 0.000 1.162 220 P CA 0.921 64.058 63.100 0.062 0.000 0.758 220 P CB 0.341 32.076 31.700 0.058 0.000 0.774 221 K N 1.275 121.697 120.400 0.038 0.000 2.635 221 K HA 0.396 4.716 4.320 -0.000 0.000 0.266 221 K C -0.048 176.565 176.600 0.021 0.000 1.033 221 K CA -0.222 56.083 56.287 0.030 0.000 0.919 221 K CB 0.554 33.073 32.500 0.032 0.000 1.289 221 K HN 0.146 nan 8.250 nan 0.000 0.463 222 S N 1.828 117.539 115.700 0.018 0.000 2.564 222 S HA 0.143 4.613 4.470 -0.000 0.000 0.231 222 S C 0.763 175.369 174.600 0.010 0.000 1.067 222 S CA 0.337 58.545 58.200 0.013 0.000 0.908 222 S CB -0.179 63.028 63.200 0.012 0.000 0.809 222 S HN 0.793 nan 8.310 nan 0.000 0.491 223 C N 0.000 119.306 119.300 0.010 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.023 59.018 0.008 0.000 1.963 223 C CB 0.000 27.745 27.740 0.008 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568