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 3eyv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG VVQPGRSLRL ScSTSGFTFS DYYMYWVRQA PGKGLEWVAY DATA SEQUENCE MSNVGAITDY PDTVKGRFTI SRDNSKNTLF LQMDSLRPED TGVYFcARGT DATA SEQUENCE RDGSWFAYWG QGTPVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPQPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEP 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 0.000 176.618 176.600 0.031 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.721 29.700 0.034 0.000 0.812 2 V N 4.425 124.334 119.914 -0.008 0.000 2.485 2 V HA 0.085 4.197 4.120 -0.015 0.000 0.287 2 V C 0.140 176.269 176.094 0.058 0.000 1.022 2 V CA 0.683 62.959 62.300 -0.039 0.000 1.067 2 V CB 0.816 32.305 31.823 -0.558 0.000 0.967 2 V HN 0.582 nan 8.190 nan 0.000 0.479 3 Q N 5.356 125.225 119.800 0.114 0.000 2.372 3 Q HA 0.729 5.060 4.340 -0.015 0.000 0.273 3 Q C -1.416 174.664 176.000 0.133 0.000 1.078 3 Q CA -0.767 55.103 55.803 0.112 0.000 0.806 3 Q CB 3.075 31.852 28.738 0.064 0.000 1.332 3 Q HN 0.565 nan 8.270 nan 0.000 0.435 4 L N 1.824 123.128 121.223 0.134 0.000 2.436 4 L HA 0.687 5.019 4.340 -0.015 0.000 0.268 4 L C -1.089 175.838 176.870 0.096 0.000 0.974 4 L CA -1.042 53.868 54.840 0.116 0.000 0.826 4 L CB 2.187 44.336 42.059 0.151 0.000 1.291 4 L HN 0.353 nan 8.230 nan 0.000 0.406 5 V N 2.211 122.153 119.914 0.048 0.000 2.488 5 V HA 0.295 4.406 4.120 -0.015 0.000 0.293 5 V C -0.354 175.764 176.094 0.041 0.000 1.027 5 V CA -0.649 61.679 62.300 0.047 0.000 0.862 5 V CB 2.049 33.884 31.823 0.021 0.000 1.008 5 V HN 0.712 nan 8.190 nan 0.000 0.428 6 E N 2.506 122.753 120.200 0.079 0.000 2.312 6 E HA 0.820 5.161 4.350 -0.015 0.000 0.259 6 E C 0.002 176.648 176.600 0.078 0.000 1.122 6 E CA -0.261 56.215 56.400 0.126 0.000 0.922 6 E CB 1.454 31.288 29.700 0.223 0.000 1.109 6 E HN 0.868 nan 8.360 nan 0.000 0.442 7 S N -1.348 114.403 115.700 0.085 0.000 2.611 7 S HA 0.620 5.081 4.470 -0.015 0.000 0.270 7 S C 0.381 174.990 174.600 0.014 0.000 1.131 7 S CA -0.411 57.806 58.200 0.029 0.000 0.826 7 S CB 1.221 64.430 63.200 0.016 0.000 1.095 7 S HN 1.048 nan 8.310 nan 0.000 0.461 8 G N -0.116 108.670 108.800 -0.024 0.000 2.231 8 G HA2 0.098 4.049 3.960 -0.015 0.000 0.206 8 G HA3 0.098 4.049 3.960 -0.015 0.000 0.206 8 G C 0.685 175.526 174.900 -0.099 0.000 0.996 8 G CA 0.087 45.155 45.100 -0.053 0.000 0.645 8 G HN 1.752 nan 8.290 nan 0.000 0.498 9 G N 0.324 109.063 108.800 -0.101 0.000 2.441 9 G HA2 0.675 4.626 3.960 -0.015 0.000 0.243 9 G HA3 0.675 4.626 3.960 -0.015 0.000 0.243 9 G C 0.477 175.316 174.900 -0.102 0.000 1.281 9 G CA 0.730 45.755 45.100 -0.126 0.000 0.854 9 G HN 1.466 nan 8.290 nan 0.000 0.560 10 G N -0.880 107.858 108.800 -0.103 0.000 2.634 10 G HA2 0.501 4.452 3.960 -0.015 0.000 0.309 10 G HA3 0.501 4.452 3.960 -0.015 0.000 0.309 10 G C -1.421 173.443 174.900 -0.060 0.000 1.299 10 G CA -0.505 44.548 45.100 -0.079 0.000 0.798 10 G HN 0.838 nan 8.290 nan 0.000 0.490 11 V N 0.176 120.073 119.914 -0.027 0.000 2.465 11 V HA 0.621 4.732 4.120 -0.015 0.000 0.279 11 V C -0.021 176.084 176.094 0.020 0.000 1.045 11 V CA -0.467 61.843 62.300 0.017 0.000 0.938 11 V CB 0.943 32.817 31.823 0.084 0.000 0.986 11 V HN 0.866 nan 8.190 nan 0.000 0.467 12 V N 5.174 125.103 119.914 0.025 0.000 2.925 12 V HA 0.511 4.622 4.120 -0.015 0.000 0.311 12 V C -0.435 175.682 176.094 0.038 0.000 1.104 12 V CA -0.523 61.784 62.300 0.012 0.000 0.954 12 V CB 2.269 34.076 31.823 -0.027 0.000 1.022 12 V HN 0.970 nan 8.190 nan 0.000 0.427 13 Q N 5.076 124.894 119.800 0.030 0.000 2.340 13 Q HA 0.390 4.721 4.340 -0.015 0.000 0.249 13 Q C -2.416 173.602 176.000 0.030 0.000 0.957 13 Q CA -1.509 54.316 55.803 0.037 0.000 0.882 13 Q CB 1.336 30.089 28.738 0.026 0.000 1.235 13 Q HN 0.569 nan 8.270 nan 0.000 0.439 14 P HA -0.087 nan 4.420 nan 0.000 0.265 14 P C 0.359 177.672 177.300 0.022 0.000 1.187 14 P CA 1.197 64.318 63.100 0.034 0.000 0.766 14 P CB 0.507 32.228 31.700 0.036 0.000 0.820 15 G N 1.857 110.669 108.800 0.021 0.000 2.320 15 G HA2 -0.256 3.696 3.960 -0.015 0.000 0.242 15 G HA3 -0.256 3.696 3.960 -0.015 0.000 0.242 15 G C 0.493 175.395 174.900 0.004 0.000 1.033 15 G CA -0.242 44.866 45.100 0.012 0.000 0.620 15 G HN 0.544 nan 8.290 nan 0.000 0.517 16 R N 0.598 121.098 120.500 0.001 0.000 2.574 16 R HA 0.652 4.983 4.340 -0.015 0.000 0.266 16 R C 0.026 176.309 176.300 -0.028 0.000 1.157 16 R CA 0.215 56.307 56.100 -0.013 0.000 1.187 16 R CB 0.477 30.769 30.300 -0.013 0.000 1.179 16 R HN 0.277 nan 8.270 nan 0.000 0.600 17 S N 0.000 115.671 115.700 -0.048 0.000 2.664 17 S HA 0.624 5.086 4.470 -0.015 0.000 0.304 17 S C -1.121 173.412 174.600 -0.112 0.000 1.099 17 S CA -0.715 57.436 58.200 -0.082 0.000 1.003 17 S CB 1.523 64.674 63.200 -0.082 0.000 1.092 17 S HN 0.323 nan 8.310 nan 0.000 0.525 18 L N 1.618 122.737 121.223 -0.173 0.000 2.505 18 L HA 0.586 4.917 4.340 -0.015 0.000 0.259 18 L C -1.110 175.602 176.870 -0.264 0.000 0.952 18 L CA -0.359 54.359 54.840 -0.203 0.000 0.840 18 L CB 1.960 43.880 42.059 -0.232 0.000 1.358 18 L HN 0.739 nan 8.230 nan 0.000 0.409 19 R N 4.828 125.202 120.500 -0.209 0.000 2.388 19 R HA 0.706 5.037 4.340 -0.015 0.000 0.314 19 R C -1.614 174.596 176.300 -0.150 0.000 0.959 19 R CA -0.567 55.418 56.100 -0.193 0.000 0.851 19 R CB 0.858 31.086 30.300 -0.121 0.000 1.168 19 R HN 0.743 nan 8.270 nan 0.000 0.472 20 L N 2.196 123.278 121.223 -0.235 0.000 2.399 20 L HA 0.469 4.801 4.340 -0.015 0.000 0.266 20 L C 0.161 177.090 176.870 0.100 0.000 1.114 20 L CA -0.616 54.124 54.840 -0.167 0.000 0.804 20 L CB 1.831 43.610 42.059 -0.467 0.000 1.146 20 L HN 0.584 nan 8.230 nan 0.000 0.451 21 S N 0.239 116.043 115.700 0.174 0.000 2.566 21 S HA 0.506 4.967 4.470 -0.015 0.000 0.298 21 S C -1.244 173.464 174.600 0.179 0.000 1.083 21 S CA -0.513 57.780 58.200 0.156 0.000 0.978 21 S CB 1.932 65.184 63.200 0.087 0.000 1.073 21 S HN 0.700 nan 8.310 nan 0.000 0.491 22 c N 3.220 121.812 118.600 -0.013 0.000 2.478 22 c HA 0.691 5.252 4.570 -0.015 0.000 0.334 22 c C -0.296 173.668 174.090 -0.210 0.000 1.106 22 c CA -0.434 55.855 56.329 -0.068 0.000 1.363 22 c CB -0.523 41.880 42.510 -0.179 0.000 1.941 22 c HN 0.767 nan 8.230 nan 0.000 0.436 23 S N 3.802 119.405 115.700 -0.162 0.000 2.457 23 S HA 0.702 5.164 4.470 -0.015 0.000 0.289 23 S C 0.332 174.820 174.600 -0.186 0.000 1.163 23 S CA -0.193 57.875 58.200 -0.221 0.000 1.078 23 S CB 1.350 64.458 63.200 -0.154 0.000 0.987 23 S HN 0.974 nan 8.310 nan 0.000 0.482 24 T N -0.034 114.341 114.554 -0.298 0.000 2.927 24 T HA 0.891 5.233 4.350 -0.015 0.000 0.286 24 T C -0.482 174.028 174.700 -0.317 0.000 1.040 24 T CA -0.744 61.227 62.100 -0.216 0.000 1.010 24 T CB 1.587 70.358 68.868 -0.162 0.000 1.177 24 T HN 0.709 nan 8.240 nan 0.000 0.546 25 S N -1.559 113.969 115.700 -0.285 0.000 2.597 25 S HA 0.640 5.102 4.470 -0.015 0.000 0.274 25 S C 0.524 175.023 174.600 -0.168 0.000 1.132 25 S CA -0.128 57.902 58.200 -0.284 0.000 0.835 25 S CB 0.822 63.936 63.200 -0.144 0.000 1.092 25 S HN 2.495 nan 8.310 nan 0.000 0.457 26 G N 0.192 108.906 108.800 -0.144 0.000 2.176 26 G HA2 0.030 3.982 3.960 -0.015 0.000 0.232 26 G HA3 0.030 3.982 3.960 -0.015 0.000 0.232 26 G C -0.220 174.763 174.900 0.139 0.000 0.986 26 G CA 0.531 45.645 45.100 0.023 0.000 0.643 26 G HN 2.089 nan 8.290 nan 0.000 0.522 27 F N -2.210 117.688 119.950 -0.087 0.000 2.741 27 F HA 0.692 5.210 4.527 -0.014 0.000 0.311 27 F C -0.152 175.678 175.800 0.050 0.000 1.149 27 F CA -0.958 57.008 58.000 -0.057 0.000 0.930 27 F CB 0.431 39.292 39.000 -0.232 0.000 1.312 27 F HN -0.001 nan 8.300 nan 0.000 0.450 28 T N 3.149 117.871 114.554 0.280 0.000 2.978 28 T HA 0.072 4.413 4.350 -0.015 0.000 0.278 28 T C 0.804 175.719 174.700 0.359 0.000 0.945 28 T CA 0.026 62.254 62.100 0.214 0.000 1.070 28 T CB -0.594 68.397 68.868 0.205 0.000 0.948 28 T HN 0.587 nan 8.240 nan 0.000 0.617 29 F N 3.360 123.266 119.950 -0.073 0.000 2.087 29 F HA -0.251 4.269 4.527 -0.013 0.000 0.299 29 F C 2.328 178.235 175.800 0.178 0.000 1.100 29 F CA 1.771 59.778 58.000 0.012 0.000 1.226 29 F CB -0.483 38.396 39.000 -0.202 0.000 0.983 29 F HN 0.461 nan 8.300 nan 0.000 0.479 30 S N -0.353 115.430 115.700 0.139 0.000 2.465 30 S HA -0.191 4.271 4.470 -0.015 0.000 0.241 30 S C 1.218 175.811 174.600 -0.011 0.000 1.000 30 S CA 1.391 59.604 58.200 0.023 0.000 0.964 30 S CB -0.437 62.803 63.200 0.067 0.000 0.763 30 S HN 0.473 nan 8.310 nan 0.000 0.512 31 D N -0.630 119.808 120.400 0.064 0.000 2.350 31 D HA 0.153 4.784 4.640 -0.015 0.000 0.213 31 D C -0.485 175.683 176.300 -0.220 0.000 1.031 31 D CA 0.435 54.386 54.000 -0.081 0.000 0.861 31 D CB 0.183 40.900 40.800 -0.137 0.000 0.926 31 D HN 0.371 nan 8.370 nan 0.000 0.520 32 Y N -0.494 119.762 120.300 -0.074 0.000 2.393 32 Y HA 0.351 4.892 4.550 -0.015 0.000 0.341 32 Y C -0.256 175.555 175.900 -0.148 0.000 0.988 32 Y CA -1.300 56.751 58.100 -0.082 0.000 1.078 32 Y CB 0.721 39.144 38.460 -0.062 0.000 1.203 32 Y HN -0.192 nan 8.280 nan 0.000 0.453 33 Y N 3.188 123.375 120.300 -0.187 0.000 2.425 33 Y HA 0.183 4.725 4.550 -0.014 0.000 0.331 33 Y C 0.201 175.825 175.900 -0.459 0.000 1.157 33 Y CA -0.235 57.659 58.100 -0.343 0.000 1.372 33 Y CB 0.433 38.618 38.460 -0.459 0.000 1.253 33 Y HN 0.413 nan 8.280 nan 0.000 0.536 34 M N 3.405 122.788 119.600 -0.361 0.000 2.654 34 M HA 0.409 4.880 4.480 -0.015 0.000 0.310 34 M C -1.169 174.880 176.300 -0.419 0.000 1.211 34 M CA -1.025 54.086 55.300 -0.315 0.000 0.947 34 M CB 1.506 34.004 32.600 -0.170 0.000 1.647 34 M HN 0.553 nan 8.290 nan 0.000 0.481 35 Y N -1.507 118.828 120.300 0.059 0.000 2.615 35 Y HA 0.516 5.057 4.550 -0.015 0.000 0.341 35 Y C -1.304 174.564 175.900 -0.054 0.000 1.089 35 Y CA -0.779 57.456 58.100 0.225 0.000 1.049 35 Y CB 1.665 40.416 38.460 0.484 0.000 1.296 35 Y HN 0.641 nan 8.280 nan 0.000 0.470 36 W N 0.957 122.514 121.300 0.428 0.000 2.785 36 W HA 0.798 5.448 4.660 -0.016 0.000 0.333 36 W C -1.508 175.119 176.519 0.180 0.000 1.062 36 W CA -0.751 56.754 57.345 0.268 0.000 1.233 36 W CB 2.067 31.689 29.460 0.269 0.000 1.413 36 W HN 0.177 nan 8.180 nan 0.000 0.489 37 V N 3.613 123.776 119.914 0.415 0.000 2.888 37 V HA 0.606 4.717 4.120 -0.015 0.000 0.309 37 V C -0.389 175.880 176.094 0.292 0.000 1.114 37 V CA -1.269 61.170 62.300 0.232 0.000 0.940 37 V CB 1.990 33.809 31.823 -0.007 0.000 1.021 37 V HN 0.620 nan 8.190 nan 0.000 0.426 38 R N 2.795 123.354 120.500 0.099 0.000 2.888 38 R HA 0.867 5.198 4.340 -0.015 0.000 0.266 38 R C -1.169 175.149 176.300 0.029 0.000 1.020 38 R CA -0.954 55.084 56.100 -0.104 0.000 0.963 38 R CB 2.420 32.306 30.300 -0.690 0.000 1.197 38 R HN 0.646 nan 8.270 nan 0.000 0.481 39 Q N 1.424 121.240 119.800 0.026 0.000 2.309 39 Q HA 0.459 4.790 4.340 -0.015 0.000 0.254 39 Q C -1.560 174.464 176.000 0.039 0.000 0.938 39 Q CA -0.511 55.336 55.803 0.074 0.000 0.789 39 Q CB 2.188 31.025 28.738 0.164 0.000 1.313 39 Q HN 0.855 nan 8.270 nan 0.000 0.438 40 A N 4.948 127.785 122.820 0.027 0.000 2.386 40 A HA 0.533 4.844 4.320 -0.015 0.000 0.248 40 A C -2.192 175.424 177.584 0.053 0.000 1.082 40 A CA -1.086 50.975 52.037 0.040 0.000 0.789 40 A CB -0.161 18.865 19.000 0.044 0.000 1.025 40 A HN 0.655 nan 8.150 nan 0.000 0.490 41 P HA 0.030 nan 4.420 nan 0.000 0.260 41 P C 0.881 178.218 177.300 0.062 0.000 1.172 41 P CA 1.703 64.839 63.100 0.060 0.000 0.760 41 P CB 0.297 32.037 31.700 0.068 0.000 0.773 42 G N 1.967 110.802 108.800 0.057 0.000 2.175 42 G HA2 -0.238 3.714 3.960 -0.015 0.000 0.265 42 G HA3 -0.238 3.714 3.960 -0.015 0.000 0.265 42 G C 0.321 175.248 174.900 0.045 0.000 0.979 42 G CA 0.374 45.505 45.100 0.053 0.000 0.663 42 G HN 0.568 nan 8.290 nan 0.000 0.533 43 K N -0.030 120.397 120.400 0.045 0.000 2.450 43 K HA 0.706 5.017 4.320 -0.015 0.000 0.248 43 K C 1.091 177.712 176.600 0.035 0.000 1.056 43 K CA -0.002 56.309 56.287 0.040 0.000 0.974 43 K CB 0.397 32.922 32.500 0.042 0.000 1.334 43 K HN 0.281 nan 8.250 nan 0.000 0.516 44 G N 0.031 108.852 108.800 0.035 0.000 2.543 44 G HA2 0.458 4.409 3.960 -0.015 0.000 0.290 44 G HA3 0.458 4.409 3.960 -0.015 0.000 0.290 44 G C -0.268 174.659 174.900 0.044 0.000 1.310 44 G CA -0.705 44.415 45.100 0.033 0.000 1.025 44 G HN 0.282 nan 8.290 nan 0.000 0.502 45 L N -0.332 120.920 121.223 0.049 0.000 2.436 45 L HA 0.454 4.786 4.340 -0.015 0.000 0.265 45 L C 0.344 177.280 176.870 0.110 0.000 1.168 45 L CA -0.089 54.798 54.840 0.078 0.000 0.815 45 L CB 1.116 43.226 42.059 0.085 0.000 1.109 45 L HN 0.545 nan 8.230 nan 0.000 0.462 46 E N 1.619 121.896 120.200 0.128 0.000 2.287 46 E HA 0.110 4.451 4.350 -0.015 0.000 0.274 46 E C -1.673 175.052 176.600 0.208 0.000 0.896 46 E CA -0.767 55.726 56.400 0.156 0.000 0.788 46 E CB 1.283 31.036 29.700 0.089 0.000 1.244 46 E HN 0.474 nan 8.360 nan 0.000 0.408 47 W N 5.984 127.370 121.300 0.143 0.000 2.308 47 W HA 0.192 4.845 4.660 -0.013 0.000 0.324 47 W C -0.418 176.257 176.519 0.261 0.000 1.387 47 W CA 0.027 57.498 57.345 0.210 0.000 1.250 47 W CB 0.940 30.575 29.460 0.293 0.000 1.257 47 W HN 0.376 nan 8.180 nan 0.000 0.554 48 V N 5.345 124.959 119.914 -0.500 0.000 3.379 48 V HA 0.471 4.583 4.120 -0.015 0.000 0.249 48 V C 0.772 176.552 176.094 -0.523 0.000 1.184 48 V CA 0.841 62.911 62.300 -0.382 0.000 1.106 48 V CB -0.720 31.188 31.823 0.140 0.000 0.826 48 V HN 0.794 nan 8.190 nan 0.000 0.465 49 A N -0.109 122.374 122.820 -0.562 0.000 2.549 49 A HA 0.679 4.990 4.320 -0.015 0.000 0.291 49 A C -1.907 176.097 177.584 0.700 0.000 1.034 49 A CA -0.421 51.590 52.037 -0.044 0.000 0.655 49 A CB 0.981 20.149 19.000 0.281 0.000 1.299 49 A HN 0.631 nan 8.150 nan 0.000 0.427 50 Y N -0.911 119.693 120.300 0.505 0.000 2.597 50 Y HA 0.883 5.425 4.550 -0.014 0.000 0.340 50 Y C -0.989 174.943 175.900 0.053 0.000 1.097 50 Y CA -1.527 56.807 58.100 0.391 0.000 1.037 50 Y CB 1.631 40.464 38.460 0.622 0.000 1.305 50 Y HN 1.060 nan 8.280 nan 0.000 0.463 51 M N 3.716 123.415 119.600 0.165 0.000 2.322 51 M HA 0.493 4.964 4.480 -0.015 0.000 0.286 51 M C -1.078 174.978 176.300 -0.407 0.000 1.111 51 M CA -0.603 54.648 55.300 -0.082 0.000 0.941 51 M CB 2.136 34.698 32.600 -0.063 0.000 1.671 51 M HN 1.015 nan 8.290 nan 0.000 0.470 52 S N 2.160 117.443 115.700 -0.696 0.000 2.584 52 S HA 0.116 4.577 4.470 -0.015 0.000 0.270 52 S C 0.669 174.819 174.600 -0.750 0.000 1.346 52 S CA 0.296 57.578 58.200 -1.530 0.000 1.018 52 S CB 0.360 62.998 63.200 -0.936 0.000 0.899 52 S HN 0.917 nan 8.310 nan 0.000 0.542 53 N N 0.634 118.989 118.700 -0.575 0.000 2.120 53 N HA -0.088 4.643 4.740 -0.015 0.000 0.188 53 N C 0.506 175.903 175.510 -0.189 0.000 1.024 53 N CA 1.228 54.120 53.050 -0.263 0.000 0.852 53 N CB -0.558 37.865 38.487 -0.106 0.000 1.003 53 N HN 0.718 nan 8.380 nan 0.000 0.424 54 V N -6.456 113.362 119.914 -0.160 0.000 3.159 54 V HA 0.803 4.914 4.120 -0.015 0.000 0.308 54 V C 0.854 176.895 176.094 -0.089 0.000 1.190 54 V CA -0.533 61.713 62.300 -0.090 0.000 1.037 54 V CB 1.165 32.962 31.823 -0.044 0.000 1.060 54 V HN 0.325 nan 8.190 nan 0.000 0.437 55 G N 0.567 109.337 108.800 -0.049 0.000 2.217 55 G HA2 0.100 4.051 3.960 -0.015 0.000 0.246 55 G HA3 0.100 4.051 3.960 -0.015 0.000 0.246 55 G C 1.169 176.049 174.900 -0.033 0.000 0.990 55 G CA 0.873 45.955 45.100 -0.031 0.000 0.627 55 G HN 2.811 nan 8.290 nan 0.000 0.522 56 A N -1.177 121.608 122.820 -0.058 0.000 2.791 56 A HA -0.188 4.123 4.320 -0.015 0.000 0.292 56 A C 0.597 178.154 177.584 -0.045 0.000 1.487 56 A CA 1.478 53.488 52.037 -0.045 0.000 0.760 56 A CB -2.120 16.876 19.000 -0.006 0.000 1.031 56 A HN 1.538 nan 8.150 nan 0.000 0.503 57 I N 1.303 121.831 120.570 -0.069 0.000 2.396 57 I HA 0.427 4.588 4.170 -0.015 0.000 0.289 57 I C 0.970 177.032 176.117 -0.091 0.000 1.056 57 I CA 0.759 62.051 61.300 -0.013 0.000 1.365 57 I CB 1.126 39.176 38.000 0.084 0.000 1.407 57 I HN 0.624 nan 8.210 nan 0.000 0.509 58 T N 1.490 115.935 114.554 -0.182 0.000 2.901 58 T HA 0.640 4.982 4.350 -0.015 0.000 0.293 58 T C -1.027 173.290 174.700 -0.637 0.000 1.084 58 T CA -0.751 61.056 62.100 -0.490 0.000 1.008 58 T CB 2.988 71.672 68.868 -0.306 0.000 1.170 58 T HN 0.488 nan 8.240 nan 0.000 0.509 59 D N -0.598 119.168 120.400 -1.056 0.000 2.653 59 D HA 0.548 5.180 4.640 -0.015 0.000 0.258 59 D C -1.849 174.090 176.300 -0.602 0.000 1.252 59 D CA -0.200 53.468 54.000 -0.553 0.000 0.777 59 D CB 1.992 42.730 40.800 -0.103 0.000 1.339 59 D HN 0.668 nan 8.370 nan 0.000 0.422 60 Y N -1.071 119.318 120.300 0.148 0.000 2.670 60 Y HA 0.499 5.040 4.550 -0.015 0.000 0.334 60 Y C -2.141 173.768 175.900 0.015 0.000 1.185 60 Y CA -1.494 56.529 58.100 -0.128 0.000 1.053 60 Y CB 1.280 39.658 38.460 -0.138 0.000 1.298 60 Y HN 0.036 nan 8.280 nan 0.000 0.459 61 P HA 0.146 nan 4.420 nan 0.000 0.279 61 P C -0.247 177.099 177.300 0.077 0.000 1.252 61 P CA -0.100 63.098 63.100 0.163 0.000 0.811 61 P CB 1.621 33.383 31.700 0.103 0.000 1.035 62 D N 0.041 120.491 120.400 0.083 0.000 2.265 62 D HA -0.147 4.484 4.640 -0.015 0.000 0.208 62 D C 1.749 178.024 176.300 -0.041 0.000 0.977 62 D CA 1.864 55.881 54.000 0.029 0.000 0.871 62 D CB -0.187 40.638 40.800 0.043 0.000 0.925 62 D HN 0.468 nan 8.370 nan 0.000 0.485 63 T N -2.610 111.908 114.554 -0.061 0.000 2.915 63 T HA -0.137 4.204 4.350 -0.015 0.000 0.269 63 T C 1.777 176.326 174.700 -0.252 0.000 1.071 63 T CA 1.365 63.395 62.100 -0.118 0.000 1.132 63 T CB -0.148 68.665 68.868 -0.092 0.000 0.878 63 T HN 0.121 nan 8.240 nan 0.000 0.479 64 V N -2.947 116.764 119.914 -0.340 0.000 3.502 64 V HA 0.462 4.573 4.120 -0.015 0.000 0.288 64 V C 0.569 176.370 176.094 -0.487 0.000 1.461 64 V CA -0.775 61.138 62.300 -0.645 0.000 1.029 64 V CB -0.471 30.700 31.823 -1.088 0.000 0.843 64 V HN 0.300 nan 8.190 nan 0.000 0.438 65 K N 1.551 121.776 120.400 -0.290 0.000 2.453 65 K HA 0.412 4.723 4.320 -0.015 0.000 0.280 65 K C 1.248 177.720 176.600 -0.213 0.000 1.045 65 K CA 1.396 57.532 56.287 -0.252 0.000 1.059 65 K CB 0.068 32.544 32.500 -0.040 0.000 0.901 65 K HN 0.842 nan 8.250 nan 0.000 0.475 66 G N 4.151 112.806 108.800 -0.241 0.000 2.259 66 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.217 66 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.217 66 G C 0.945 175.775 174.900 -0.117 0.000 1.001 66 G CA 0.227 45.245 45.100 -0.137 0.000 0.627 66 G HN 0.669 nan 8.290 nan 0.000 0.501 67 R N -1.132 119.285 120.500 -0.139 0.000 2.225 67 R HA 0.402 4.733 4.340 -0.015 0.000 0.194 67 R C 0.277 176.698 176.300 0.201 0.000 0.949 67 R CA 0.135 56.236 56.100 0.002 0.000 1.088 67 R CB 0.320 30.615 30.300 -0.009 0.000 1.106 67 R HN 0.237 nan 8.270 nan 0.000 0.566 68 F N 1.044 120.812 119.950 -0.304 0.000 2.399 68 F HA 0.404 4.926 4.527 -0.010 0.000 0.328 68 F C 0.257 175.835 175.800 -0.370 0.000 1.084 68 F CA -0.909 56.909 58.000 -0.303 0.000 1.053 68 F CB 1.796 40.636 39.000 -0.267 0.000 1.209 68 F HN -0.273 nan 8.300 nan 0.000 0.502 69 T N 3.777 118.343 114.554 0.019 0.000 3.011 69 T HA 0.435 4.776 4.350 -0.015 0.000 0.303 69 T C -0.689 174.140 174.700 0.215 0.000 0.997 69 T CA -0.421 61.752 62.100 0.121 0.000 1.007 69 T CB 1.568 70.467 68.868 0.050 0.000 1.017 69 T HN 0.522 nan 8.240 nan 0.000 0.443 70 I N 3.313 124.122 120.570 0.399 0.000 2.488 70 I HA 0.752 4.914 4.170 -0.015 0.000 0.299 70 I C -0.167 176.121 176.117 0.285 0.000 0.984 70 I CA 0.003 61.525 61.300 0.369 0.000 1.250 70 I CB 0.936 39.181 38.000 0.409 0.000 1.389 70 I HN 0.847 nan 8.210 nan 0.000 0.488 71 S N 6.660 122.559 115.700 0.332 0.000 2.615 71 S HA 0.733 5.194 4.470 -0.015 0.000 0.269 71 S C -1.064 173.780 174.600 0.407 0.000 1.161 71 S CA -1.076 57.296 58.200 0.287 0.000 0.817 71 S CB 2.049 65.377 63.200 0.215 0.000 1.131 71 S HN 0.932 nan 8.310 nan 0.000 0.467 72 R N -0.159 120.555 120.500 0.356 0.000 2.680 72 R HA 0.671 5.002 4.340 -0.015 0.000 0.269 72 R C -2.339 174.184 176.300 0.371 0.000 1.026 72 R CA -0.691 55.651 56.100 0.402 0.000 0.889 72 R CB 1.517 32.005 30.300 0.312 0.000 1.241 72 R HN 0.583 nan 8.270 nan 0.000 0.463 73 D N 1.206 121.831 120.400 0.375 0.000 2.438 73 D HA 0.231 4.862 4.640 -0.015 0.000 0.257 73 D C -0.400 176.027 176.300 0.212 0.000 1.148 73 D CA -0.482 53.681 54.000 0.271 0.000 0.902 73 D CB 0.825 41.807 40.800 0.304 0.000 1.062 73 D HN 0.707 nan 8.370 nan 0.000 0.518 74 N N 0.712 119.558 118.700 0.244 0.000 2.520 74 N HA -0.143 4.589 4.740 -0.015 0.000 0.185 74 N C 1.605 177.197 175.510 0.137 0.000 1.068 74 N CA 0.558 53.778 53.050 0.284 0.000 0.911 74 N CB 0.348 38.959 38.487 0.207 0.000 0.961 74 N HN 0.335 nan 8.380 nan 0.000 0.446 75 S N 0.527 116.273 115.700 0.078 0.000 2.496 75 S HA 0.043 4.504 4.470 -0.015 0.000 0.224 75 S C 1.135 175.723 174.600 -0.020 0.000 0.996 75 S CA 0.459 58.676 58.200 0.030 0.000 0.927 75 S CB 0.195 63.414 63.200 0.032 0.000 0.774 75 S HN 0.180 nan 8.310 nan 0.000 0.524 76 K N 1.162 121.530 120.400 -0.054 0.000 2.592 76 K HA 0.309 4.620 4.320 -0.015 0.000 0.203 76 K C -0.653 175.761 176.600 -0.309 0.000 1.070 76 K CA -0.288 55.922 56.287 -0.128 0.000 1.062 76 K CB -0.090 32.371 32.500 -0.066 0.000 0.814 76 K HN 0.370 nan 8.250 nan 0.000 0.502 77 N N 1.912 120.340 118.700 -0.453 0.000 2.686 77 N HA -0.159 4.572 4.740 -0.015 0.000 0.261 77 N C -1.206 173.553 175.510 -1.252 0.000 1.001 77 N CA 0.560 52.930 53.050 -1.134 0.000 0.764 77 N CB -0.669 37.356 38.487 -0.770 0.000 0.898 77 N HN 0.149 nan 8.380 nan 0.000 0.544 78 T N 1.122 115.081 114.554 -0.992 0.000 2.937 78 T HA 0.450 4.792 4.350 -0.015 0.000 0.297 78 T C -0.506 173.889 174.700 -0.508 0.000 0.991 78 T CA -0.572 61.096 62.100 -0.721 0.000 0.990 78 T CB 2.041 70.541 68.868 -0.614 0.000 0.991 78 T HN 0.177 nan 8.240 nan 0.000 0.440 79 L N 4.049 125.069 121.223 -0.339 0.000 2.309 79 L HA 0.805 5.137 4.340 -0.015 0.000 0.282 79 L C -1.521 175.293 176.870 -0.093 0.000 1.036 79 L CA -0.270 54.569 54.840 -0.001 0.000 0.806 79 L CB 0.394 42.514 42.059 0.102 0.000 1.220 79 L HN 0.534 nan 8.230 nan 0.000 0.429 80 F N 4.602 124.796 119.950 0.406 0.000 2.618 80 F HA 0.711 5.229 4.527 -0.016 0.000 0.332 80 F C -0.707 175.297 175.800 0.340 0.000 1.061 80 F CA -0.812 57.394 58.000 0.344 0.000 0.974 80 F CB 1.741 40.828 39.000 0.145 0.000 1.310 80 F HN 0.264 nan 8.300 nan 0.000 0.491 81 L N 2.206 123.515 121.223 0.145 0.000 2.568 81 L HA 0.413 4.744 4.340 -0.015 0.000 0.262 81 L C -1.091 175.564 176.870 -0.359 0.000 0.980 81 L CA -0.437 54.218 54.840 -0.309 0.000 0.882 81 L CB 1.254 42.575 42.059 -1.230 0.000 1.198 81 L HN 0.597 nan 8.230 nan 0.000 0.425 82 Q N 4.649 124.311 119.800 -0.229 0.000 2.288 82 Q HA 0.581 4.912 4.340 -0.015 0.000 0.258 82 Q C -1.226 174.513 176.000 -0.435 0.000 0.957 82 Q CA 0.492 56.139 55.803 -0.261 0.000 0.919 82 Q CB 0.994 29.648 28.738 -0.140 0.000 1.185 82 Q HN 0.666 nan 8.270 nan 0.000 0.408 83 M N 4.216 123.493 119.600 -0.540 0.000 2.043 83 M HA 0.387 4.858 4.480 -0.015 0.000 0.322 83 M C -1.101 175.054 176.300 -0.242 0.000 0.962 83 M CA -0.675 54.196 55.300 -0.716 0.000 0.927 83 M CB 1.293 33.245 32.600 -1.081 0.000 1.466 83 M HN 0.498 nan 8.290 nan 0.000 0.412 84 D N 1.173 121.550 120.400 -0.038 0.000 2.268 84 D HA 0.344 4.976 4.640 -0.015 0.000 0.249 84 D C 0.139 176.480 176.300 0.068 0.000 1.008 84 D CA -0.115 53.885 54.000 0.001 0.000 0.939 84 D CB 1.683 42.477 40.800 -0.009 0.000 1.170 84 D HN 0.617 nan 8.370 nan 0.000 0.468 85 S N -0.168 115.550 115.700 0.030 0.000 3.550 85 S HA -0.201 4.260 4.470 -0.015 0.000 0.372 85 S C 0.392 175.031 174.600 0.065 0.000 0.966 85 S CA 0.016 58.236 58.200 0.034 0.000 1.229 85 S CB -1.556 61.656 63.200 0.021 0.000 0.917 85 S HN 0.333 nan 8.310 nan 0.000 0.496 86 L N 0.960 122.225 121.223 0.070 0.000 2.456 86 L HA 0.319 4.651 4.340 -0.015 0.000 0.272 86 L C 1.053 177.966 176.870 0.071 0.000 1.189 86 L CA 0.387 55.287 54.840 0.100 0.000 0.846 86 L CB 0.350 42.446 42.059 0.062 0.000 1.111 86 L HN 0.326 nan 8.230 nan 0.000 0.475 87 R N 2.743 123.292 120.500 0.082 0.000 2.854 87 R HA 0.338 4.670 4.340 -0.015 0.000 0.271 87 R C -1.882 174.464 176.300 0.077 0.000 0.996 87 R CA -1.749 54.388 56.100 0.061 0.000 0.961 87 R CB 0.888 31.212 30.300 0.040 0.000 1.182 87 R HN 0.250 nan 8.270 nan 0.000 0.479 88 P HA -0.213 nan 4.420 nan 0.000 0.217 88 P C 0.075 177.429 177.300 0.091 0.000 1.151 88 P CA 1.373 64.525 63.100 0.086 0.000 0.849 88 P CB 0.258 32.004 31.700 0.076 0.000 0.787 89 E N -0.919 119.325 120.200 0.074 0.000 2.401 89 E HA -0.133 4.208 4.350 -0.015 0.000 0.199 89 E C 1.163 177.817 176.600 0.091 0.000 1.023 89 E CA 0.771 57.212 56.400 0.068 0.000 0.859 89 E CB -0.676 29.049 29.700 0.042 0.000 0.780 89 E HN 0.346 nan 8.360 nan 0.000 0.523 90 D N 0.289 120.767 120.400 0.130 0.000 2.340 90 D HA -0.002 4.629 4.640 -0.015 0.000 0.220 90 D C -0.008 176.458 176.300 0.276 0.000 1.039 90 D CA 0.371 54.506 54.000 0.226 0.000 0.866 90 D CB 0.114 41.095 40.800 0.302 0.000 0.913 90 D HN 0.044 nan 8.370 nan 0.000 0.523 91 T N 0.648 115.311 114.554 0.182 0.000 2.940 91 T HA 0.449 4.791 4.350 -0.015 0.000 0.309 91 T C 0.666 175.460 174.700 0.157 0.000 1.056 91 T CA 0.319 62.520 62.100 0.168 0.000 1.137 91 T CB 1.311 70.251 68.868 0.119 0.000 0.976 91 T HN 0.287 nan 8.240 nan 0.000 0.547 92 G N 0.985 109.886 108.800 0.169 0.000 2.356 92 G HA2 0.297 4.248 3.960 -0.015 0.000 0.300 92 G HA3 0.297 4.248 3.960 -0.015 0.000 0.300 92 G C -1.514 173.458 174.900 0.121 0.000 1.331 92 G CA -0.964 44.190 45.100 0.091 0.000 0.905 92 G HN 0.685 nan 8.290 nan 0.000 0.587 93 V N 0.617 120.554 119.914 0.038 0.000 2.465 93 V HA 0.520 4.631 4.120 -0.015 0.000 0.279 93 V C -0.736 175.317 176.094 -0.069 0.000 1.045 93 V CA -0.376 61.919 62.300 -0.008 0.000 0.938 93 V CB 0.894 32.673 31.823 -0.074 0.000 0.986 93 V HN 0.534 nan 8.190 nan 0.000 0.467 94 Y N 4.499 124.731 120.300 -0.113 0.000 2.331 94 Y HA 0.614 5.158 4.550 -0.010 0.000 0.338 94 Y C -0.196 175.745 175.900 0.068 0.000 0.992 94 Y CA -0.713 57.439 58.100 0.087 0.000 1.121 94 Y CB 1.222 39.717 38.460 0.059 0.000 1.184 94 Y HN 0.486 nan 8.280 nan 0.000 0.469 95 F N 1.639 121.888 119.950 0.499 0.000 2.492 95 F HA 0.515 5.035 4.527 -0.012 0.000 0.327 95 F C 0.052 176.012 175.800 0.267 0.000 1.079 95 F CA -0.897 57.360 58.000 0.427 0.000 0.967 95 F CB 1.152 40.467 39.000 0.525 0.000 1.169 95 F HN 0.385 nan 8.300 nan 0.000 0.472 96 c N 2.789 121.509 118.600 0.200 0.000 2.350 96 c HA 0.932 5.494 4.570 -0.015 0.000 0.348 96 c C -0.220 173.786 174.090 -0.140 0.000 1.260 96 c CA -0.156 55.985 56.329 -0.315 0.000 1.966 96 c CB -0.663 41.647 42.510 -0.334 0.000 2.380 96 c HN 0.914 nan 8.230 nan 0.000 0.535 97 A N 5.751 128.432 122.820 -0.232 0.000 2.572 97 A HA 0.934 5.246 4.320 -0.015 0.000 0.295 97 A C -1.098 176.502 177.584 0.026 0.000 1.072 97 A CA -0.537 51.346 52.037 -0.256 0.000 0.691 97 A CB 1.565 20.136 19.000 -0.716 0.000 1.291 97 A HN 0.838 nan 8.150 nan 0.000 0.404 98 R N 0.891 121.404 120.500 0.022 0.000 2.621 98 R HA 0.601 4.932 4.340 -0.015 0.000 0.284 98 R C 0.043 176.390 176.300 0.079 0.000 0.998 98 R CA 0.302 56.420 56.100 0.030 0.000 0.895 98 R CB 1.747 31.880 30.300 -0.279 0.000 1.195 98 R HN 1.136 nan 8.270 nan 0.000 0.450 99 G N 0.614 109.493 108.800 0.132 0.000 2.630 99 G HA2 0.394 4.345 3.960 -0.015 0.000 0.223 99 G HA3 0.394 4.345 3.960 -0.015 0.000 0.223 99 G C -0.658 174.319 174.900 0.128 0.000 1.434 99 G CA -0.030 45.115 45.100 0.075 0.000 1.057 99 G HN 0.640 nan 8.290 nan 0.000 0.570 100 T N -3.286 111.318 114.554 0.084 0.000 2.907 100 T HA 0.442 4.784 4.350 -0.015 0.000 0.292 100 T C 0.907 175.626 174.700 0.032 0.000 1.043 100 T CA -0.735 61.448 62.100 0.139 0.000 1.003 100 T CB 2.453 71.372 68.868 0.086 0.000 1.084 100 T HN 0.388 nan 8.240 nan 0.000 0.483 101 R N 0.720 121.232 120.500 0.020 0.000 2.159 101 R HA -0.067 4.264 4.340 -0.015 0.000 0.237 101 R C 1.384 177.620 176.300 -0.107 0.000 1.131 101 R CA 1.681 57.710 56.100 -0.118 0.000 0.982 101 R CB -0.212 30.014 30.300 -0.123 0.000 0.868 101 R HN 0.824 nan 8.270 nan 0.000 0.453 102 D N -1.140 119.227 120.400 -0.056 0.000 2.336 102 D HA 0.039 4.670 4.640 -0.015 0.000 0.228 102 D C 0.938 177.206 176.300 -0.054 0.000 1.120 102 D CA 0.762 54.729 54.000 -0.054 0.000 0.839 102 D CB 0.671 41.456 40.800 -0.026 0.000 0.932 102 D HN 0.322 nan 8.370 nan 0.000 0.509 103 G N 0.205 108.955 108.800 -0.084 0.000 2.336 103 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.194 103 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.194 103 G C 0.272 175.197 174.900 0.041 0.000 0.999 103 G CA 0.096 45.167 45.100 -0.047 0.000 0.669 103 G HN 0.647 nan 8.290 nan 0.000 0.482 104 S N -0.388 115.319 115.700 0.012 0.000 2.586 104 S HA 0.598 5.059 4.470 -0.015 0.000 0.274 104 S C 0.971 175.563 174.600 -0.013 0.000 1.281 104 S CA -0.181 58.062 58.200 0.073 0.000 1.035 104 S CB 1.627 64.838 63.200 0.019 0.000 0.962 104 S HN 0.310 nan 8.310 nan 0.000 0.512 105 W N 0.964 121.962 121.300 -0.503 0.000 2.501 105 W HA 0.201 4.852 4.660 -0.015 0.000 0.309 105 W C -0.007 176.044 176.519 -0.780 0.000 1.165 105 W CA -0.018 56.771 57.345 -0.926 0.000 1.381 105 W CB -0.018 28.381 29.460 -1.769 0.000 1.142 105 W HN 0.707 nan 8.180 nan 0.000 0.509 106 F N -0.080 119.859 119.950 -0.018 0.000 2.371 106 F HA 0.415 4.933 4.527 -0.014 0.000 0.343 106 F C 0.918 176.694 175.800 -0.039 0.000 1.150 106 F CA -0.585 57.287 58.000 -0.213 0.000 1.220 106 F CB 0.098 38.883 39.000 -0.359 0.000 1.475 106 F HN -0.212 nan 8.300 nan 0.000 0.521 107 A N 1.260 124.109 122.820 0.047 0.000 1.903 107 A HA 0.083 4.394 4.320 -0.015 0.000 0.213 107 A C -0.071 177.341 177.584 -0.286 0.000 1.185 107 A CA 1.054 53.020 52.037 -0.119 0.000 0.628 107 A CB -0.150 18.743 19.000 -0.178 0.000 0.830 107 A HN 0.533 nan 8.150 nan 0.000 0.446 108 Y N -2.590 117.741 120.300 0.052 0.000 2.409 108 Y HA 0.517 5.058 4.550 -0.015 0.000 0.343 108 Y C -0.731 175.234 175.900 0.109 0.000 0.973 108 Y CA -1.044 57.126 58.100 0.116 0.000 1.064 108 Y CB 1.257 39.684 38.460 -0.055 0.000 1.207 108 Y HN 0.320 nan 8.280 nan 0.000 0.452 109 W N 0.358 121.758 121.300 0.167 0.000 2.929 109 W HA 0.752 5.403 4.660 -0.016 0.000 0.345 109 W C 0.231 176.861 176.519 0.184 0.000 1.151 109 W CA -1.324 56.113 57.345 0.153 0.000 1.111 109 W CB 1.020 30.526 29.460 0.075 0.000 1.449 109 W HN 0.665 nan 8.180 nan 0.000 0.572 110 G N 0.313 109.415 108.800 0.502 0.000 2.557 110 G HA2 0.331 4.283 3.960 -0.015 0.000 0.302 110 G HA3 0.331 4.283 3.960 -0.015 0.000 0.302 110 G C 0.417 175.574 174.900 0.427 0.000 1.311 110 G CA -0.386 44.925 45.100 0.351 0.000 1.030 110 G HN 0.447 nan 8.290 nan 0.000 0.509 111 Q N -0.425 119.531 119.800 0.259 0.000 2.378 111 Q HA 0.233 4.564 4.340 -0.015 0.000 0.205 111 Q C 0.836 176.903 176.000 0.112 0.000 0.954 111 Q CA 1.057 56.993 55.803 0.223 0.000 0.901 111 Q CB -0.351 28.455 28.738 0.113 0.000 0.981 111 Q HN 1.876 nan 8.270 nan 0.000 0.483 112 G N 0.440 109.210 108.800 -0.049 0.000 2.777 112 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.686 112 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.686 112 G C -1.050 173.706 174.900 -0.241 0.000 1.177 112 G CA -0.083 44.688 45.100 -0.548 0.000 0.775 112 G HN 0.333 nan 8.290 nan 0.000 0.613 113 T N 4.039 118.510 114.554 -0.139 0.000 2.812 113 T HA 0.754 5.095 4.350 -0.015 0.000 0.282 113 T C -2.289 172.386 174.700 -0.042 0.000 0.990 113 T CA -1.240 60.826 62.100 -0.057 0.000 0.960 113 T CB 1.871 70.741 68.868 0.003 0.000 0.948 113 T HN 0.594 nan 8.240 nan 0.000 0.438 114 P HA 0.336 nan 4.420 nan 0.000 0.276 114 P C -1.080 176.204 177.300 -0.027 0.000 1.235 114 P CA -0.311 62.772 63.100 -0.029 0.000 0.772 114 P CB 1.006 32.666 31.700 -0.067 0.000 0.871 115 V N 4.045 123.982 119.914 0.038 0.000 2.531 115 V HA 0.378 4.489 4.120 -0.015 0.000 0.301 115 V C 0.139 176.252 176.094 0.033 0.000 1.034 115 V CA -0.178 62.118 62.300 -0.007 0.000 0.865 115 V CB 2.118 33.892 31.823 -0.081 0.000 0.995 115 V HN 0.529 nan 8.190 nan 0.000 0.424 116 T N 4.166 118.714 114.554 -0.010 0.000 2.864 116 T HA 0.398 4.739 4.350 -0.015 0.000 0.299 116 T C -0.416 174.314 174.700 0.050 0.000 1.011 116 T CA -0.312 61.793 62.100 0.008 0.000 0.975 116 T CB 1.347 70.161 68.868 -0.090 0.000 0.962 116 T HN 0.326 nan 8.240 nan 0.000 0.448 117 V N 3.744 123.708 119.914 0.083 0.000 2.353 117 V HA 0.696 4.807 4.120 -0.015 0.000 0.264 117 V C 0.311 176.481 176.094 0.127 0.000 1.049 117 V CA -0.240 62.113 62.300 0.088 0.000 0.896 117 V CB 0.676 32.550 31.823 0.085 0.000 1.025 117 V HN 0.880 nan 8.190 nan 0.000 0.475 118 S N 2.915 118.704 115.700 0.148 0.000 2.565 118 S HA 0.365 4.826 4.470 -0.015 0.000 0.269 118 S C 0.781 175.462 174.600 0.135 0.000 1.153 118 S CA 0.094 58.404 58.200 0.182 0.000 0.835 118 S CB 2.142 65.559 63.200 0.361 0.000 1.122 118 S HN 0.835 nan 8.310 nan 0.000 0.462 119 S N 1.745 117.495 115.700 0.083 0.000 2.562 119 S HA 0.410 4.871 4.470 -0.015 0.000 0.221 119 S C 0.869 175.486 174.600 0.027 0.000 0.975 119 S CA 0.231 58.458 58.200 0.045 0.000 0.918 119 S CB -0.352 62.858 63.200 0.017 0.000 0.772 119 S HN 1.122 nan 8.310 nan 0.000 0.531 120 A N 1.701 124.533 122.820 0.021 0.000 2.351 120 A HA 0.659 4.970 4.320 -0.015 0.000 0.257 120 A C 0.400 178.035 177.584 0.085 0.000 1.087 120 A CA -0.521 51.464 52.037 -0.088 0.000 0.798 120 A CB 0.380 19.062 19.000 -0.529 0.000 1.033 120 A HN 0.372 nan 8.150 nan 0.000 0.488 121 S N 0.218 115.948 115.700 0.049 0.000 2.617 121 S HA 0.539 5.000 4.470 -0.015 0.000 0.283 121 S C 0.588 175.355 174.600 0.277 0.000 1.189 121 S CA -0.157 58.127 58.200 0.141 0.000 1.036 121 S CB 1.134 64.378 63.200 0.074 0.000 1.014 121 S HN 1.016 nan 8.310 nan 0.000 0.522 122 T N 0.228 114.944 114.554 0.270 0.000 2.855 122 T HA 0.291 4.633 4.350 -0.015 0.000 0.322 122 T C -0.352 174.526 174.700 0.296 0.000 1.088 122 T CA -0.354 61.939 62.100 0.322 0.000 1.104 122 T CB 0.138 69.120 68.868 0.190 0.000 0.996 122 T HN 0.464 nan 8.240 nan 0.000 0.549 123 K N 1.224 121.849 120.400 0.375 0.000 2.651 123 K HA 0.348 4.659 4.320 -0.015 0.000 0.259 123 K C 0.178 176.922 176.600 0.240 0.000 1.017 123 K CA -0.414 56.032 56.287 0.265 0.000 0.897 123 K CB 1.574 34.211 32.500 0.228 0.000 1.262 123 K HN 1.036 nan 8.250 nan 0.000 0.460 124 G N 4.395 113.306 108.800 0.185 0.000 2.614 124 G HA2 0.210 4.161 3.960 -0.015 0.000 0.239 124 G HA3 0.210 4.161 3.960 -0.015 0.000 0.239 124 G C -2.327 172.574 174.900 0.002 0.000 1.240 124 G CA -0.486 44.681 45.100 0.111 0.000 0.842 124 G HN 0.346 nan 8.290 nan 0.000 0.584 125 P HA 0.343 nan 4.420 nan 0.000 0.283 125 P C -0.661 176.572 177.300 -0.111 0.000 1.271 125 P CA -0.542 62.526 63.100 -0.052 0.000 0.841 125 P CB 1.916 33.541 31.700 -0.125 0.000 1.122 126 S N -0.027 115.572 115.700 -0.168 0.000 2.489 126 S HA 0.429 4.891 4.470 -0.015 0.000 0.291 126 S C -0.211 174.010 174.600 -0.631 0.000 1.151 126 S CA -0.574 57.382 58.200 -0.406 0.000 1.082 126 S CB 0.800 63.735 63.200 -0.442 0.000 1.019 126 S HN 0.199 nan 8.310 nan 0.000 0.492 127 V N 4.349 123.870 119.914 -0.654 0.000 2.378 127 V HA 0.524 4.635 4.120 -0.015 0.000 0.288 127 V C -1.197 174.584 176.094 -0.521 0.000 1.016 127 V CA -0.579 61.433 62.300 -0.479 0.000 0.840 127 V CB 0.415 32.093 31.823 -0.242 0.000 0.994 127 V HN 0.715 nan 8.190 nan 0.000 0.431 128 F N 5.242 125.212 119.950 0.034 0.000 2.495 128 F HA 0.638 5.157 4.527 -0.013 0.000 0.327 128 F C -2.376 173.457 175.800 0.055 0.000 1.103 128 F CA -3.171 54.853 58.000 0.040 0.000 0.949 128 F CB 1.591 40.616 39.000 0.041 0.000 1.142 128 F HN 0.276 nan 8.300 nan 0.000 0.457 129 P HA 0.239 nan 4.420 nan 0.000 0.276 129 P C -0.612 176.790 177.300 0.170 0.000 1.235 129 P CA -0.093 63.117 63.100 0.184 0.000 0.772 129 P CB 0.616 32.407 31.700 0.152 0.000 0.871 130 L N 2.505 123.829 121.223 0.169 0.000 2.494 130 L HA 0.429 4.760 4.340 -0.015 0.000 0.251 130 L C 0.676 177.605 176.870 0.099 0.000 1.119 130 L CA -0.819 54.099 54.840 0.129 0.000 1.026 130 L CB 0.145 42.290 42.059 0.144 0.000 1.370 130 L HN 0.374 nan 8.230 nan 0.000 0.426 131 A N 4.357 127.226 122.820 0.082 0.000 2.520 131 A HA 0.358 4.670 4.320 -0.015 0.000 0.245 131 A C -2.072 175.528 177.584 0.027 0.000 1.072 131 A CA -0.795 51.278 52.037 0.060 0.000 0.761 131 A CB -0.399 18.638 19.000 0.061 0.000 1.004 131 A HN 0.345 nan 8.150 nan 0.000 0.499 132 P HA 0.207 nan 4.420 nan 0.000 0.276 132 P C -0.294 177.007 177.300 0.001 0.000 1.243 132 P CA 0.208 63.295 63.100 -0.021 0.000 0.768 132 P CB 1.058 32.720 31.700 -0.063 0.000 0.856 133 S N 0.763 116.463 115.700 -0.000 0.000 2.705 133 S HA 0.319 4.780 4.470 -0.015 0.000 0.280 133 S C 1.205 175.807 174.600 0.002 0.000 1.174 133 S CA -0.010 58.194 58.200 0.006 0.000 0.823 133 S CB 0.720 63.926 63.200 0.010 0.000 1.162 133 S HN 0.350 nan 8.310 nan 0.000 0.487 134 S N 0.494 116.196 115.700 0.004 0.000 2.469 134 S HA -0.071 4.390 4.470 -0.015 0.000 0.238 134 S C 1.175 175.776 174.600 0.001 0.000 0.998 134 S CA 0.622 58.824 58.200 0.003 0.000 0.957 134 S CB -0.513 62.689 63.200 0.004 0.000 0.764 134 S HN 0.616 nan 8.310 nan 0.000 0.514 135 K N 1.438 121.839 120.400 0.001 0.000 2.314 135 K HA 0.257 4.569 4.320 -0.015 0.000 0.198 135 K C 1.467 178.067 176.600 -0.001 0.000 1.045 135 K CA 0.709 56.996 56.287 0.000 0.000 0.988 135 K CB -0.431 32.069 32.500 0.001 0.000 0.783 135 K HN 0.477 nan 8.250 nan 0.000 0.484 136 S N 0.602 116.301 115.700 -0.002 0.000 2.577 136 S HA 0.036 4.497 4.470 -0.015 0.000 0.219 136 S C 0.661 175.254 174.600 -0.011 0.000 0.962 136 S CA -0.206 57.991 58.200 -0.005 0.000 0.921 136 S CB 0.279 63.475 63.200 -0.006 0.000 0.789 136 S HN 0.191 nan 8.310 nan 0.000 0.497 137 T N 0.582 115.131 114.554 -0.008 0.000 2.888 137 T HA 0.648 4.990 4.350 -0.015 0.000 0.284 137 T C 0.204 174.901 174.700 -0.005 0.000 1.017 137 T CA -0.297 61.798 62.100 -0.009 0.000 1.022 137 T CB 1.812 70.675 68.868 -0.007 0.000 1.013 137 T HN 0.118 nan 8.240 nan 0.000 0.465 138 S N 2.050 117.747 115.700 -0.005 0.000 3.881 138 S HA 0.505 4.966 4.470 -0.015 0.000 0.189 138 S C 1.217 175.816 174.600 -0.002 0.000 1.135 138 S CA 0.379 58.577 58.200 -0.002 0.000 1.435 138 S CB -0.301 62.898 63.200 -0.001 0.000 1.506 138 S HN 0.896 nan 8.310 nan 0.000 0.814 139 G N 0.271 109.071 108.800 -0.001 0.000 3.284 139 G HA2 0.439 4.390 3.960 -0.015 0.000 0.251 139 G HA3 0.439 4.390 3.960 -0.015 0.000 0.251 139 G C 1.033 175.932 174.900 -0.001 0.000 0.913 139 G CA 0.428 45.528 45.100 -0.000 0.000 1.947 139 G HN 1.579 nan 8.290 nan 0.000 0.635 140 G N -0.051 108.748 108.800 -0.001 0.000 2.225 140 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.254 140 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.254 140 G C 0.560 175.458 174.900 -0.004 0.000 0.988 140 G CA 0.432 45.531 45.100 -0.001 0.000 0.625 140 G HN 0.786 nan 8.290 nan 0.000 0.527 141 T N 1.154 115.704 114.554 -0.007 0.000 2.882 141 T HA 0.714 5.056 4.350 -0.015 0.000 0.287 141 T C 0.324 175.012 174.700 -0.021 0.000 0.992 141 T CA 0.517 62.609 62.100 -0.014 0.000 1.076 141 T CB 1.837 70.698 68.868 -0.011 0.000 0.961 141 T HN 1.372 nan 8.240 nan 0.000 0.490 142 A N 1.629 124.427 122.820 -0.037 0.000 2.355 142 A HA 0.890 5.201 4.320 -0.015 0.000 0.324 142 A C -0.441 177.095 177.584 -0.080 0.000 1.117 142 A CA -0.869 51.138 52.037 -0.050 0.000 0.785 142 A CB 1.142 20.110 19.000 -0.055 0.000 1.254 142 A HN 1.046 nan 8.150 nan 0.000 0.453 143 A N 0.985 123.761 122.820 -0.074 0.000 2.365 143 A HA 0.833 5.145 4.320 -0.015 0.000 0.318 143 A C -0.712 176.809 177.584 -0.105 0.000 1.091 143 A CA -0.435 51.551 52.037 -0.085 0.000 0.763 143 A CB 0.843 19.827 19.000 -0.026 0.000 1.248 143 A HN 2.076 nan 8.150 nan 0.000 0.442 144 L N -0.763 120.367 121.223 -0.155 0.000 2.491 144 L HA 1.094 5.425 4.340 -0.015 0.000 0.254 144 L C -0.044 176.796 176.870 -0.049 0.000 1.048 144 L CA 0.055 54.821 54.840 -0.122 0.000 0.855 144 L CB 1.533 43.434 42.059 -0.263 0.000 1.466 144 L HN 1.546 nan 8.230 nan 0.000 0.409 145 G N -1.272 107.617 108.800 0.148 0.000 2.340 145 G HA2 0.536 4.487 3.960 -0.015 0.000 0.299 145 G HA3 0.536 4.487 3.960 -0.015 0.000 0.299 145 G C -2.054 173.110 174.900 0.440 0.000 1.291 145 G CA -0.211 45.123 45.100 0.389 0.000 0.841 145 G HN 0.843 nan 8.290 nan 0.000 0.500 146 c N -0.572 118.266 118.600 0.397 0.000 2.609 146 c HA 0.716 5.277 4.570 -0.015 0.000 0.313 146 c C -0.591 173.614 174.090 0.192 0.000 1.175 146 c CA -0.568 55.888 56.329 0.212 0.000 1.434 146 c CB 0.891 43.419 42.510 0.031 0.000 2.005 146 c HN 0.828 nan 8.230 nan 0.000 0.471 147 L N 4.265 125.596 121.223 0.180 0.000 2.265 147 L HA 0.656 4.987 4.340 -0.015 0.000 0.289 147 L C -0.547 176.397 176.870 0.124 0.000 1.033 147 L CA 0.180 55.136 54.840 0.194 0.000 0.814 147 L CB 1.081 43.301 42.059 0.269 0.000 1.203 147 L HN 0.523 nan 8.230 nan 0.000 0.423 148 V N 5.842 125.826 119.914 0.117 0.000 2.270 148 V HA 0.365 4.476 4.120 -0.015 0.000 0.263 148 V C 0.244 176.453 176.094 0.192 0.000 1.066 148 V CA -0.584 61.757 62.300 0.069 0.000 0.857 148 V CB 0.347 32.187 31.823 0.029 0.000 1.099 148 V HN 0.736 nan 8.190 nan 0.000 0.476 149 K N 3.167 123.648 120.400 0.136 0.000 2.138 149 K HA 0.370 4.681 4.320 -0.015 0.000 0.263 149 K C -0.548 176.148 176.600 0.161 0.000 0.965 149 K CA -0.508 55.890 56.287 0.186 0.000 0.868 149 K CB 0.865 33.522 32.500 0.261 0.000 1.083 149 K HN 0.659 nan 8.250 nan 0.000 0.443 150 D N 2.537 123.003 120.400 0.110 0.000 3.133 150 D HA -0.222 4.409 4.640 -0.015 0.000 0.239 150 D C -1.098 175.263 176.300 0.102 0.000 1.136 150 D CA 1.217 55.251 54.000 0.056 0.000 0.898 150 D CB -1.358 39.483 40.800 0.068 0.000 0.959 150 D HN 0.516 nan 8.370 nan 0.000 0.415 151 Y N -1.279 119.058 120.300 0.060 0.000 2.633 151 Y HA 0.837 5.378 4.550 -0.015 0.000 0.339 151 Y C -1.042 175.029 175.900 0.284 0.000 1.045 151 Y CA -1.798 56.298 58.100 -0.007 0.000 1.098 151 Y CB 1.579 39.810 38.460 -0.382 0.000 1.296 151 Y HN 0.001 nan 8.280 nan 0.000 0.494 152 F N 2.487 122.622 119.950 0.307 0.000 2.669 152 F HA 0.592 5.110 4.527 -0.016 0.000 0.315 152 F C -3.094 172.971 175.800 0.441 0.000 1.109 152 F CA -1.733 56.485 58.000 0.364 0.000 1.028 152 F CB 2.218 41.347 39.000 0.215 0.000 1.287 152 F HN 0.474 nan 8.300 nan 0.000 0.452 153 P HA 0.261 nan 4.420 nan 0.000 0.336 153 P C -1.186 176.038 177.300 -0.126 0.000 1.288 153 P CA -0.308 62.370 63.100 -0.705 0.000 0.766 153 P CB 1.175 32.321 31.700 -0.923 0.000 1.461 154 Q N 0.043 119.617 119.800 -0.377 0.000 2.394 154 Q HA 0.324 4.655 4.340 -0.015 0.000 0.248 154 Q C -1.780 174.156 176.000 -0.106 0.000 0.992 154 Q CA -0.781 54.883 55.803 -0.232 0.000 0.888 154 Q CB -0.127 28.388 28.738 -0.371 0.000 1.257 154 Q HN 0.439 nan 8.270 nan 0.000 0.462 155 P HA 0.494 nan 4.420 nan 0.000 0.296 155 P C -1.199 176.099 177.300 -0.003 0.000 1.297 155 P CA -0.745 62.352 63.100 -0.005 0.000 0.947 155 P CB 1.875 33.554 31.700 -0.034 0.000 1.366 156 V N 0.052 119.919 119.914 -0.079 0.000 2.588 156 V HA 0.491 4.602 4.120 -0.015 0.000 0.304 156 V C 0.317 176.350 176.094 -0.103 0.000 1.042 156 V CA -0.325 61.860 62.300 -0.191 0.000 0.877 156 V CB 1.869 33.363 31.823 -0.548 0.000 0.996 156 V HN 0.873 nan 8.190 nan 0.000 0.425 157 T N 2.420 116.918 114.554 -0.093 0.000 2.925 157 T HA 0.859 5.200 4.350 -0.015 0.000 0.285 157 T C -0.911 173.739 174.700 -0.083 0.000 1.021 157 T CA -0.610 61.452 62.100 -0.063 0.000 1.042 157 T CB 1.801 70.637 68.868 -0.053 0.000 1.037 157 T HN 0.417 nan 8.240 nan 0.000 0.481 158 V N 1.878 121.753 119.914 -0.065 0.000 2.808 158 V HA 0.701 4.812 4.120 -0.015 0.000 0.308 158 V C -0.311 175.729 176.094 -0.091 0.000 1.099 158 V CA -0.788 61.444 62.300 -0.112 0.000 0.920 158 V CB 2.180 33.948 31.823 -0.093 0.000 1.014 158 V HN 1.148 nan 8.190 nan 0.000 0.425 159 S N 1.826 117.423 115.700 -0.172 0.000 2.632 159 S HA 0.756 5.217 4.470 -0.015 0.000 0.289 159 S C -1.895 172.571 174.600 -0.223 0.000 1.115 159 S CA -0.604 57.548 58.200 -0.080 0.000 0.889 159 S CB 1.939 65.115 63.200 -0.039 0.000 1.116 159 S HN 0.627 nan 8.310 nan 0.000 0.486 160 W N 1.710 123.019 121.300 0.015 0.000 2.600 160 W HA 0.467 5.119 4.660 -0.013 0.000 0.325 160 W C -0.060 176.478 176.519 0.031 0.000 1.034 160 W CA -0.335 57.032 57.345 0.037 0.000 1.226 160 W CB 0.650 30.142 29.460 0.055 0.000 1.379 160 W HN 0.706 nan 8.180 nan 0.000 0.466 161 N N 1.991 120.824 118.700 0.223 0.000 2.738 161 N HA -0.233 4.498 4.740 -0.015 0.000 0.249 161 N C 0.102 175.656 175.510 0.073 0.000 1.047 161 N CA 1.600 54.728 53.050 0.131 0.000 0.707 161 N CB -1.725 36.846 38.487 0.140 0.000 0.937 161 N HN 0.494 nan 8.380 nan 0.000 0.545 162 S N -2.490 113.232 115.700 0.037 0.000 3.698 162 S HA -0.121 4.341 4.470 -0.015 0.000 0.338 162 S C 1.359 175.976 174.600 0.030 0.000 1.089 162 S CA 1.690 59.900 58.200 0.015 0.000 0.991 162 S CB -1.509 61.696 63.200 0.009 0.000 0.909 162 S HN 1.687 nan 8.310 nan 0.000 0.485 163 G N -0.471 108.362 108.800 0.055 0.000 2.199 163 G HA2 -0.203 3.749 3.960 -0.015 0.000 0.254 163 G HA3 -0.203 3.749 3.960 -0.015 0.000 0.254 163 G C 0.900 175.838 174.900 0.064 0.000 0.982 163 G CA 0.953 46.089 45.100 0.059 0.000 0.632 163 G HN 1.711 nan 8.290 nan 0.000 0.529 164 A N -0.557 122.303 122.820 0.066 0.000 2.014 164 A HA 0.526 4.837 4.320 -0.015 0.000 0.218 164 A C 1.279 178.901 177.584 0.063 0.000 1.163 164 A CA 1.252 53.320 52.037 0.052 0.000 0.652 164 A CB 0.075 19.099 19.000 0.040 0.000 0.808 164 A HN 0.947 nan 8.150 nan 0.000 0.449 165 L N 1.172 122.462 121.223 0.111 0.000 2.265 165 L HA 0.329 4.660 4.340 -0.015 0.000 0.289 165 L C 0.972 177.896 176.870 0.089 0.000 1.033 165 L CA 0.444 55.347 54.840 0.105 0.000 0.814 165 L CB 1.544 43.706 42.059 0.173 0.000 1.203 165 L HN 0.437 nan 8.230 nan 0.000 0.423 166 T N -1.609 112.957 114.554 0.021 0.000 2.993 166 T HA 0.047 4.388 4.350 -0.015 0.000 0.260 166 T C 0.719 175.373 174.700 -0.077 0.000 0.939 166 T CA -0.019 62.075 62.100 -0.010 0.000 0.886 166 T CB 0.278 69.146 68.868 -0.001 0.000 1.209 166 T HN 0.411 nan 8.240 nan 0.000 0.518 167 S N 0.881 116.537 115.700 -0.073 0.000 2.505 167 S HA 0.485 4.946 4.470 -0.015 0.000 0.276 167 S C 1.575 176.085 174.600 -0.149 0.000 1.274 167 S CA 0.682 58.824 58.200 -0.096 0.000 1.053 167 S CB -0.284 62.882 63.200 -0.057 0.000 0.919 167 S HN 1.505 nan 8.310 nan 0.000 0.490 168 G N 2.993 111.674 108.800 -0.199 0.000 2.179 168 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.260 168 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.260 168 G C 0.065 174.742 174.900 -0.372 0.000 0.977 168 G CA 0.103 45.062 45.100 -0.236 0.000 0.641 168 G HN 1.047 nan 8.290 nan 0.000 0.533 169 V N 2.353 122.023 119.914 -0.406 0.000 2.498 169 V HA 0.539 4.650 4.120 -0.015 0.000 0.279 169 V C 0.165 175.940 176.094 -0.531 0.000 1.048 169 V CA -0.413 61.657 62.300 -0.385 0.000 0.967 169 V CB 1.355 33.059 31.823 -0.199 0.000 0.988 169 V HN 0.357 nan 8.190 nan 0.000 0.473 170 H N 2.264 121.234 119.070 -0.167 0.000 3.013 170 H HA 0.334 4.881 4.556 -0.015 0.000 0.326 170 H C -0.579 174.512 175.328 -0.396 0.000 0.973 170 H CA -0.425 55.429 56.048 -0.323 0.000 1.369 170 H CB 1.916 31.401 29.762 -0.461 0.000 1.598 170 H HN 0.529 nan 8.280 nan 0.000 0.518 171 T N 5.347 119.803 114.554 -0.164 0.000 2.853 171 T HA 0.257 4.598 4.350 -0.015 0.000 0.317 171 T C 0.481 175.107 174.700 -0.123 0.000 1.059 171 T CA -0.511 61.549 62.100 -0.066 0.000 0.954 171 T CB -0.332 68.570 68.868 0.056 0.000 0.994 171 T HN 0.178 nan 8.240 nan 0.000 0.479 172 F N 4.777 124.809 119.950 0.137 0.000 2.545 172 F HA 0.272 4.790 4.527 -0.015 0.000 0.348 172 F C -1.210 174.651 175.800 0.103 0.000 1.163 172 F CA -1.891 56.173 58.000 0.106 0.000 1.331 172 F CB -0.029 39.027 39.000 0.094 0.000 1.138 172 F HN 0.315 nan 8.300 nan 0.000 0.602 173 P HA 0.186 nan 4.420 nan 0.000 0.274 173 P C -0.848 176.583 177.300 0.219 0.000 1.231 173 P CA -0.404 62.814 63.100 0.196 0.000 0.790 173 P CB 0.713 32.504 31.700 0.152 0.000 0.951 174 A N 2.216 125.159 122.820 0.205 0.000 2.448 174 A HA 0.365 4.676 4.320 -0.015 0.000 0.239 174 A C -0.113 177.607 177.584 0.226 0.000 1.080 174 A CA -0.052 52.130 52.037 0.241 0.000 0.779 174 A CB -0.030 19.122 19.000 0.254 0.000 1.026 174 A HN 0.385 nan 8.150 nan 0.000 0.499 175 V N 2.245 122.291 119.914 0.220 0.000 2.638 175 V HA 0.307 4.419 4.120 -0.015 0.000 0.306 175 V C -0.486 175.665 176.094 0.095 0.000 1.052 175 V CA -0.638 61.754 62.300 0.154 0.000 0.885 175 V CB 1.511 33.381 31.823 0.078 0.000 0.999 175 V HN 0.861 nan 8.190 nan 0.000 0.424 176 L N 5.184 126.418 121.223 0.018 0.000 2.367 176 L HA 0.399 4.731 4.340 -0.015 0.000 0.275 176 L C 0.186 176.943 176.870 -0.188 0.000 1.129 176 L CA 0.715 55.377 54.840 -0.297 0.000 0.839 176 L CB 0.801 42.696 42.059 -0.274 0.000 1.133 176 L HN 0.741 nan 8.230 nan 0.000 0.453 177 Q N 1.869 121.530 119.800 -0.232 0.000 2.204 177 Q HA 0.308 4.640 4.340 -0.015 0.000 0.254 177 Q C 1.206 177.127 176.000 -0.132 0.000 0.981 177 Q CA 0.085 55.806 55.803 -0.137 0.000 0.897 177 Q CB 1.394 30.065 28.738 -0.110 0.000 1.273 177 Q HN 0.817 nan 8.270 nan 0.000 0.464 178 S N -0.330 115.316 115.700 -0.089 0.000 2.419 178 S HA -0.220 4.242 4.470 -0.015 0.000 0.235 178 S C 1.820 176.366 174.600 -0.090 0.000 1.019 178 S CA 1.569 59.722 58.200 -0.078 0.000 0.982 178 S CB -0.479 62.688 63.200 -0.055 0.000 0.789 178 S HN 0.696 nan 8.310 nan 0.000 0.490 179 S N 0.928 116.571 115.700 -0.095 0.000 2.474 179 S HA 0.289 4.750 4.470 -0.015 0.000 0.235 179 S C 1.761 176.276 174.600 -0.141 0.000 0.997 179 S CA 0.840 58.980 58.200 -0.099 0.000 0.949 179 S CB -0.961 62.190 63.200 -0.082 0.000 0.766 179 S HN 1.605 nan 8.310 nan 0.000 0.517 180 G N 0.281 108.975 108.800 -0.177 0.000 2.175 180 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.244 180 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.244 180 G C -0.120 174.600 174.900 -0.299 0.000 0.982 180 G CA 0.179 45.138 45.100 -0.236 0.000 0.641 180 G HN 0.538 nan 8.290 nan 0.000 0.527 181 L N -0.111 120.960 121.223 -0.254 0.000 2.334 181 L HA 0.702 5.033 4.340 -0.015 0.000 0.272 181 L C 0.432 177.087 176.870 -0.357 0.000 1.020 181 L CA -1.544 53.175 54.840 -0.202 0.000 0.812 181 L CB 0.969 42.970 42.059 -0.096 0.000 1.264 181 L HN 0.061 nan 8.230 nan 0.000 0.439 182 Y N 0.122 120.228 120.300 -0.323 0.000 2.335 182 Y HA 0.421 4.962 4.550 -0.015 0.000 0.323 182 Y C 0.549 176.119 175.900 -0.550 0.000 1.224 182 Y CA -0.056 57.744 58.100 -0.499 0.000 1.241 182 Y CB 1.692 39.688 38.460 -0.773 0.000 1.235 182 Y HN 0.440 nan 8.280 nan 0.000 0.492 183 S N 1.944 117.607 115.700 -0.061 0.000 2.549 183 S HA 0.745 5.206 4.470 -0.015 0.000 0.280 183 S C -2.076 172.660 174.600 0.226 0.000 1.109 183 S CA -0.536 57.723 58.200 0.098 0.000 0.905 183 S CB 1.023 64.267 63.200 0.074 0.000 1.081 183 S HN 0.500 nan 8.310 nan 0.000 0.477 184 L N 2.708 124.116 121.223 0.309 0.000 2.445 184 L HA 0.799 5.130 4.340 -0.015 0.000 0.262 184 L C -0.900 176.117 176.870 0.245 0.000 0.974 184 L CA -0.006 55.010 54.840 0.293 0.000 0.822 184 L CB 2.100 44.365 42.059 0.343 0.000 1.339 184 L HN 0.599 nan 8.230 nan 0.000 0.409 185 S N 1.701 117.571 115.700 0.284 0.000 2.532 185 S HA 0.779 5.240 4.470 -0.015 0.000 0.299 185 S C -1.289 173.596 174.600 0.475 0.000 1.105 185 S CA -0.376 58.011 58.200 0.313 0.000 1.018 185 S CB 1.286 64.615 63.200 0.214 0.000 1.021 185 S HN 0.746 nan 8.310 nan 0.000 0.483 186 S N 3.224 119.160 115.700 0.394 0.000 2.502 186 S HA 0.808 5.269 4.470 -0.015 0.000 0.304 186 S C -0.586 174.316 174.600 0.504 0.000 1.097 186 S CA -0.512 57.941 58.200 0.421 0.000 1.045 186 S CB 0.711 64.132 63.200 0.368 0.000 1.019 186 S HN 0.884 nan 8.310 nan 0.000 0.481 187 V N 2.280 122.413 119.914 0.365 0.000 3.158 187 V HA 1.022 5.133 4.120 -0.015 0.000 0.311 187 V C -0.664 175.356 176.094 -0.123 0.000 1.181 187 V CA -0.691 61.722 62.300 0.187 0.000 1.054 187 V CB 1.442 33.413 31.823 0.246 0.000 1.085 187 V HN 0.927 nan 8.190 nan 0.000 0.446 188 V N 1.136 120.867 119.914 -0.305 0.000 2.969 188 V HA 0.837 4.948 4.120 -0.015 0.000 0.304 188 V C -0.375 175.544 176.094 -0.292 0.000 1.192 188 V CA 0.613 62.659 62.300 -0.422 0.000 0.962 188 V CB 2.389 33.718 31.823 -0.824 0.000 1.045 188 V HN 1.683 nan 8.190 nan 0.000 0.428 189 T N 3.042 117.478 114.554 -0.198 0.000 2.888 189 T HA 0.890 5.232 4.350 -0.015 0.000 0.284 189 T C -0.463 174.150 174.700 -0.146 0.000 1.017 189 T CA -0.139 61.879 62.100 -0.137 0.000 1.022 189 T CB 1.504 70.342 68.868 -0.049 0.000 1.013 189 T HN 1.968 nan 8.240 nan 0.000 0.465 190 V N -1.685 118.156 119.914 -0.122 0.000 3.087 190 V HA 0.782 4.894 4.120 -0.015 0.000 0.306 190 V C -3.150 172.923 176.094 -0.036 0.000 1.187 190 V CA -2.900 59.358 62.300 -0.070 0.000 0.999 190 V CB 1.965 33.751 31.823 -0.062 0.000 1.049 190 V HN 0.822 nan 8.190 nan 0.000 0.431 191 P HA 0.136 nan 4.420 nan 0.000 0.267 191 P C 1.119 178.422 177.300 0.005 0.000 1.209 191 P CA 0.719 63.818 63.100 -0.002 0.000 0.763 191 P CB 1.407 33.110 31.700 0.006 0.000 0.816 192 S N 2.758 118.457 115.700 -0.001 0.000 2.392 192 S HA -0.226 4.235 4.470 -0.015 0.000 0.232 192 S C 1.777 176.387 174.600 0.017 0.000 1.041 192 S CA 1.816 60.018 58.200 0.003 0.000 1.026 192 S CB -1.598 61.602 63.200 -0.000 0.000 0.845 192 S HN 0.572 nan 8.310 nan 0.000 0.465 193 S N 1.863 117.573 115.700 0.016 0.000 2.547 193 S HA -0.018 4.443 4.470 -0.015 0.000 0.235 193 S C 1.748 176.365 174.600 0.028 0.000 0.980 193 S CA 0.801 59.013 58.200 0.019 0.000 0.941 193 S CB -0.726 62.482 63.200 0.014 0.000 0.763 193 S HN 0.839 nan 8.310 nan 0.000 0.532 194 S N 0.536 116.259 115.700 0.038 0.000 2.535 194 S HA 0.338 4.799 4.470 -0.015 0.000 0.214 194 S C 0.500 175.150 174.600 0.084 0.000 0.980 194 S CA -0.631 57.601 58.200 0.054 0.000 0.907 194 S CB -0.619 62.618 63.200 0.061 0.000 0.790 194 S HN 0.459 nan 8.310 nan 0.000 0.510 195 L N 2.171 123.444 121.223 0.083 0.000 2.578 195 L HA 0.318 4.649 4.340 -0.015 0.000 0.279 195 L C 1.583 178.510 176.870 0.095 0.000 1.227 195 L CA 1.165 56.072 54.840 0.113 0.000 0.900 195 L CB 0.019 42.118 42.059 0.068 0.000 1.144 195 L HN 0.584 nan 8.230 nan 0.000 0.496 196 G N 1.679 110.550 108.800 0.118 0.000 2.175 196 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.244 196 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.244 196 G C 0.791 175.715 174.900 0.040 0.000 0.982 196 G CA 0.507 45.650 45.100 0.071 0.000 0.641 196 G HN 0.636 nan 8.290 nan 0.000 0.527 197 T N -1.036 113.540 114.554 0.036 0.000 3.023 197 T HA 0.329 4.670 4.350 -0.015 0.000 0.249 197 T C 0.856 175.521 174.700 -0.058 0.000 1.050 197 T CA 1.700 63.800 62.100 -0.001 0.000 1.088 197 T CB -0.047 68.826 68.868 0.009 0.000 0.946 197 T HN 0.308 nan 8.240 nan 0.000 0.480 198 Q N 0.924 120.649 119.800 -0.125 0.000 2.433 198 Q HA 0.425 4.756 4.340 -0.015 0.000 0.279 198 Q C -1.204 174.478 176.000 -0.530 0.000 1.105 198 Q CA -0.295 55.306 55.803 -0.336 0.000 0.815 198 Q CB 2.412 30.877 28.738 -0.455 0.000 1.403 198 Q HN 0.155 nan 8.270 nan 0.000 0.435 199 T N 2.184 116.461 114.554 -0.461 0.000 2.837 199 T HA 0.518 4.860 4.350 -0.015 0.000 0.285 199 T C -1.033 173.416 174.700 -0.418 0.000 0.984 199 T CA -0.055 61.861 62.100 -0.307 0.000 1.049 199 T CB 0.088 68.888 68.868 -0.114 0.000 0.947 199 T HN 0.221 nan 8.240 nan 0.000 0.472 200 Y N 2.390 122.771 120.300 0.135 0.000 2.350 200 Y HA 0.647 5.188 4.550 -0.015 0.000 0.338 200 Y C 0.052 176.127 175.900 0.292 0.000 0.961 200 Y CA -1.125 57.126 58.100 0.251 0.000 1.100 200 Y CB 1.138 39.736 38.460 0.230 0.000 1.179 200 Y HN 0.440 nan 8.280 nan 0.000 0.454 201 I N 3.660 124.496 120.570 0.444 0.000 2.534 201 I HA 0.324 4.486 4.170 -0.015 0.000 0.288 201 I C -0.922 175.122 176.117 -0.122 0.000 1.077 201 I CA -0.888 60.503 61.300 0.152 0.000 1.051 201 I CB 1.588 39.627 38.000 0.065 0.000 1.234 201 I HN 0.709 nan 8.210 nan 0.000 0.425 202 c N 2.630 120.913 118.600 -0.528 0.000 2.285 202 c HA 0.555 5.116 4.570 -0.015 0.000 0.335 202 c C -0.058 173.733 174.090 -0.498 0.000 1.267 202 c CA -0.876 54.831 56.329 -1.036 0.000 1.762 202 c CB -0.835 40.873 42.510 -1.335 0.000 2.365 202 c HN 0.751 nan 8.230 nan 0.000 0.527 203 N N 2.553 121.012 118.700 -0.401 0.000 2.469 203 N HA 0.462 5.193 4.740 -0.015 0.000 0.239 203 N C -0.442 174.934 175.510 -0.223 0.000 1.053 203 N CA -0.316 52.596 53.050 -0.230 0.000 0.937 203 N CB 1.191 39.590 38.487 -0.147 0.000 1.163 203 N HN 0.661 nan 8.380 nan 0.000 0.509 204 V N 1.981 121.774 119.914 -0.201 0.000 2.567 204 V HA 0.359 4.470 4.120 -0.015 0.000 0.289 204 V C 0.078 176.096 176.094 -0.127 0.000 1.049 204 V CA -0.624 61.571 62.300 -0.175 0.000 0.969 204 V CB 1.258 32.973 31.823 -0.181 0.000 0.995 204 V HN 0.669 nan 8.190 nan 0.000 0.471 205 N N 1.706 120.337 118.700 -0.115 0.000 2.480 205 N HA 0.304 5.035 4.740 -0.015 0.000 0.289 205 N C -1.182 174.292 175.510 -0.059 0.000 1.073 205 N CA -0.525 52.477 53.050 -0.080 0.000 0.885 205 N CB 1.092 39.534 38.487 -0.075 0.000 1.421 205 N HN 0.756 nan 8.380 nan 0.000 0.503 206 H N 2.658 121.630 119.070 -0.163 0.000 2.539 206 H HA 0.402 4.951 4.556 -0.013 0.000 0.247 206 H C 0.598 175.863 175.328 -0.106 0.000 1.363 206 H CA -0.314 55.626 56.048 -0.179 0.000 1.371 206 H CB 0.547 30.187 29.762 -0.202 0.000 1.438 206 H HN 0.541 nan 8.280 nan 0.000 0.523 207 K N 2.966 123.217 120.400 -0.250 0.000 2.032 207 K HA -0.085 4.226 4.320 -0.015 0.000 0.209 207 K C -0.870 175.538 176.600 -0.320 0.000 1.048 207 K CA 1.596 57.747 56.287 -0.226 0.000 0.927 207 K CB -0.640 31.767 32.500 -0.154 0.000 0.712 207 K HN 0.466 nan 8.250 nan 0.000 0.441 208 P HA -0.197 nan 4.420 nan 0.000 0.220 208 P C 0.719 177.843 177.300 -0.294 0.000 1.142 208 P CA 1.614 64.476 63.100 -0.397 0.000 0.801 208 P CB 0.075 31.500 31.700 -0.458 0.000 0.764 209 S N -3.392 112.107 115.700 -0.335 0.000 2.780 209 S HA 0.095 4.557 4.470 -0.015 0.000 0.248 209 S C 0.578 175.162 174.600 -0.026 0.000 1.036 209 S CA -0.235 57.934 58.200 -0.052 0.000 1.061 209 S CB -1.187 62.125 63.200 0.186 0.000 1.037 209 S HN 0.177 nan 8.310 nan 0.000 0.584 210 N N 0.709 119.360 118.700 -0.083 0.000 2.725 210 N HA -0.148 4.583 4.740 -0.015 0.000 0.251 210 N C -1.272 174.231 175.510 -0.012 0.000 1.031 210 N CA 0.908 53.929 53.050 -0.049 0.000 0.720 210 N CB -1.145 37.321 38.487 -0.035 0.000 0.930 210 N HN 0.493 nan 8.380 nan 0.000 0.543 211 T N 1.315 115.876 114.554 0.011 0.000 2.779 211 T HA 0.416 4.757 4.350 -0.015 0.000 0.280 211 T C -0.311 174.388 174.700 -0.002 0.000 0.987 211 T CA -0.430 61.687 62.100 0.028 0.000 0.966 211 T CB 1.980 70.898 68.868 0.083 0.000 0.933 211 T HN 0.248 nan 8.240 nan 0.000 0.442 212 K N 2.527 122.912 120.400 -0.024 0.000 2.443 212 K HA 0.713 5.025 4.320 -0.015 0.000 0.252 212 K C -1.704 174.862 176.600 -0.056 0.000 0.933 212 K CA -0.663 55.597 56.287 -0.045 0.000 0.792 212 K CB 1.389 33.863 32.500 -0.043 0.000 1.185 212 K HN 0.380 nan 8.250 nan 0.000 0.425 213 V N 3.253 123.120 119.914 -0.080 0.000 2.686 213 V HA 0.392 4.503 4.120 -0.015 0.000 0.306 213 V C -1.335 174.694 176.094 -0.107 0.000 1.065 213 V CA -0.836 61.411 62.300 -0.089 0.000 0.894 213 V CB 2.162 33.920 31.823 -0.109 0.000 1.004 213 V HN 0.769 nan 8.190 nan 0.000 0.424 214 D N 2.856 123.202 120.400 -0.090 0.000 2.456 214 D HA 0.325 4.956 4.640 -0.015 0.000 0.287 214 D C -0.191 176.062 176.300 -0.078 0.000 1.186 214 D CA -0.469 53.472 54.000 -0.098 0.000 0.916 214 D CB 1.010 41.769 40.800 -0.069 0.000 1.029 214 D HN 0.314 nan 8.370 nan 0.000 0.498 215 K N 1.265 121.605 120.400 -0.099 0.000 2.350 215 K HA 0.178 4.489 4.320 -0.015 0.000 0.279 215 K C -0.106 176.485 176.600 -0.014 0.000 1.027 215 K CA -0.345 55.911 56.287 -0.052 0.000 0.969 215 K CB 0.642 33.107 32.500 -0.057 0.000 0.954 215 K HN 0.018 nan 8.250 nan 0.000 0.474 216 K N 3.229 123.652 120.400 0.039 0.000 2.183 216 K HA 0.303 4.614 4.320 -0.015 0.000 0.274 216 K C -1.223 175.459 176.600 0.137 0.000 1.009 216 K CA -0.770 55.573 56.287 0.094 0.000 0.888 216 K CB 0.973 33.519 32.500 0.077 0.000 1.078 216 K HN 0.348 nan 8.250 nan 0.000 0.459 217 V N 4.725 124.773 119.914 0.223 0.000 2.328 217 V HA 0.247 4.358 4.120 -0.015 0.000 0.278 217 V C -0.526 175.697 176.094 0.215 0.000 1.021 217 V CA -0.611 61.825 62.300 0.227 0.000 0.838 217 V CB 1.107 33.115 31.823 0.308 0.000 0.999 217 V HN 0.816 nan 8.190 nan 0.000 0.447 218 E N 6.373 126.665 120.200 0.152 0.000 2.199 218 E HA 0.466 4.807 4.350 -0.015 0.000 0.269 218 E C -2.249 174.411 176.600 0.101 0.000 0.899 218 E CA -1.694 54.786 56.400 0.134 0.000 0.772 218 E CB 2.234 31.997 29.700 0.104 0.000 1.155 218 E HN 0.515 nan 8.360 nan 0.000 0.408 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.138 63.100 0.064 0.000 0.800 219 P CB 0.000 31.739 31.700 0.065 0.000 0.726