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_B 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 TKVDKKVEPK SC 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 0.000 176.595 176.600 -0.008 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 V N 2.258 122.136 119.914 -0.060 0.000 2.521 2 V HA 0.138 4.262 4.120 0.007 0.000 0.286 2 V C -0.060 176.028 176.094 -0.010 0.000 1.034 2 V CA 0.420 62.661 62.300 -0.099 0.000 1.045 2 V CB 0.390 31.857 31.823 -0.593 0.000 0.974 2 V HN 0.579 nan 8.190 nan 0.000 0.480 3 Q N 4.436 124.274 119.800 0.064 0.000 2.389 3 Q HA 0.775 5.119 4.340 0.007 0.000 0.277 3 Q C -1.744 174.322 176.000 0.111 0.000 1.082 3 Q CA -0.842 55.007 55.803 0.076 0.000 0.810 3 Q CB 2.809 31.570 28.738 0.037 0.000 1.374 3 Q HN 0.529 nan 8.270 nan 0.000 0.422 4 L N 1.179 122.472 121.223 0.116 0.000 2.431 4 L HA 0.661 5.005 4.340 0.007 0.000 0.266 4 L C -1.314 175.610 176.870 0.091 0.000 0.978 4 L CA -0.609 54.295 54.840 0.108 0.000 0.822 4 L CB 2.431 44.575 42.059 0.142 0.000 1.310 4 L HN 0.386 nan 8.230 nan 0.000 0.409 5 V N 1.814 121.760 119.914 0.053 0.000 2.567 5 V HA 0.463 4.587 4.120 0.007 0.000 0.298 5 V C -0.650 175.480 176.094 0.061 0.000 1.047 5 V CA -0.725 61.609 62.300 0.058 0.000 0.880 5 V CB 1.857 33.699 31.823 0.032 0.000 1.009 5 V HN 0.704 nan 8.190 nan 0.000 0.429 6 E N 2.547 122.807 120.200 0.101 0.000 2.283 6 E HA 0.830 5.184 4.350 0.007 0.000 0.271 6 E C -0.169 176.499 176.600 0.114 0.000 1.031 6 E CA -0.360 56.133 56.400 0.155 0.000 0.868 6 E CB 1.756 31.604 29.700 0.247 0.000 1.094 6 E HN 0.834 nan 8.360 nan 0.000 0.401 7 S N -0.525 115.250 115.700 0.124 0.000 2.615 7 S HA 0.724 5.198 4.470 0.007 0.000 0.269 7 S C 0.546 175.176 174.600 0.049 0.000 1.161 7 S CA -0.516 57.722 58.200 0.064 0.000 0.817 7 S CB 1.485 64.712 63.200 0.045 0.000 1.131 7 S HN 0.979 nan 8.310 nan 0.000 0.467 8 G N -0.280 108.521 108.800 0.002 0.000 2.213 8 G HA2 0.031 3.996 3.960 0.007 0.000 0.226 8 G HA3 0.031 3.996 3.960 0.007 0.000 0.226 8 G C 0.694 175.542 174.900 -0.087 0.000 0.992 8 G CA 0.125 45.204 45.100 -0.034 0.000 0.632 8 G HN 1.641 nan 8.290 nan 0.000 0.511 9 G N 0.075 108.825 108.800 -0.084 0.000 2.630 9 G HA2 0.650 4.614 3.960 0.007 0.000 0.236 9 G HA3 0.650 4.614 3.960 0.007 0.000 0.236 9 G C 0.588 175.422 174.900 -0.110 0.000 1.248 9 G CA 0.997 46.023 45.100 -0.124 0.000 0.844 9 G HN 1.646 nan 8.290 nan 0.000 0.588 10 G N -1.830 106.897 108.800 -0.122 0.000 2.428 10 G HA2 0.498 4.462 3.960 0.007 0.000 0.304 10 G HA3 0.498 4.462 3.960 0.007 0.000 0.304 10 G C -1.613 173.230 174.900 -0.096 0.000 1.303 10 G CA -0.335 44.703 45.100 -0.104 0.000 0.825 10 G HN 1.014 nan 8.290 nan 0.000 0.484 11 V N -0.033 119.833 119.914 -0.079 0.000 2.427 11 V HA 0.729 4.853 4.120 0.007 0.000 0.286 11 V C -0.137 175.940 176.094 -0.029 0.000 1.034 11 V CA -0.537 61.733 62.300 -0.051 0.000 0.893 11 V CB 1.007 32.808 31.823 -0.037 0.000 0.982 11 V HN 0.654 nan 8.190 nan 0.000 0.452 12 V N 4.175 124.082 119.914 -0.012 0.000 3.049 12 V HA 0.396 4.520 4.120 0.007 0.000 0.309 12 V C -0.510 175.598 176.094 0.022 0.000 1.148 12 V CA -0.765 61.529 62.300 -0.009 0.000 0.990 12 V CB 2.589 34.384 31.823 -0.046 0.000 1.039 12 V HN 0.957 nan 8.190 nan 0.000 0.430 13 Q N 3.221 123.034 119.800 0.022 0.000 2.306 13 Q HA 0.361 4.705 4.340 0.007 0.000 0.241 13 Q C -2.493 173.523 176.000 0.026 0.000 0.948 13 Q CA -1.687 54.137 55.803 0.035 0.000 0.886 13 Q CB 0.791 29.546 28.738 0.028 0.000 1.227 13 Q HN 0.426 nan 8.270 nan 0.000 0.457 14 P HA -0.096 nan 4.420 nan 0.000 0.262 14 P C 0.431 177.742 177.300 0.018 0.000 1.182 14 P CA 1.339 64.458 63.100 0.031 0.000 0.761 14 P CB 0.326 32.047 31.700 0.035 0.000 0.795 15 G N 1.969 110.778 108.800 0.015 0.000 2.232 15 G HA2 -0.191 3.773 3.960 0.007 0.000 0.226 15 G HA3 -0.191 3.773 3.960 0.007 0.000 0.226 15 G C 0.468 175.363 174.900 -0.008 0.000 0.996 15 G CA -0.459 44.644 45.100 0.005 0.000 0.626 15 G HN 0.457 nan 8.290 nan 0.000 0.509 16 R N 0.744 121.235 120.500 -0.015 0.000 2.574 16 R HA 0.759 5.103 4.340 0.007 0.000 0.266 16 R C 0.166 176.433 176.300 -0.055 0.000 1.157 16 R CA -0.004 56.076 56.100 -0.033 0.000 1.187 16 R CB 0.402 30.682 30.300 -0.033 0.000 1.179 16 R HN 0.246 nan 8.270 nan 0.000 0.600 17 S N -0.089 115.565 115.700 -0.077 0.000 2.607 17 S HA 0.673 5.147 4.470 0.007 0.000 0.303 17 S C -1.031 173.482 174.600 -0.145 0.000 1.086 17 S CA -0.619 57.510 58.200 -0.117 0.000 0.995 17 S CB 1.682 64.817 63.200 -0.108 0.000 1.084 17 S HN 0.304 nan 8.310 nan 0.000 0.507 18 L N 1.890 122.986 121.223 -0.210 0.000 2.472 18 L HA 0.603 4.947 4.340 0.007 0.000 0.260 18 L C -0.919 175.790 176.870 -0.268 0.000 0.963 18 L CA -0.373 54.332 54.840 -0.225 0.000 0.829 18 L CB 1.976 43.878 42.059 -0.261 0.000 1.348 18 L HN 0.693 nan 8.230 nan 0.000 0.408 19 R N 4.453 124.831 120.500 -0.203 0.000 2.360 19 R HA 0.712 5.056 4.340 0.007 0.000 0.318 19 R C -1.641 174.585 176.300 -0.124 0.000 0.950 19 R CA -0.483 55.511 56.100 -0.175 0.000 0.837 19 R CB 0.783 31.009 30.300 -0.124 0.000 1.165 19 R HN 0.702 nan 8.270 nan 0.000 0.458 20 L N 2.780 123.898 121.223 -0.176 0.000 2.325 20 L HA 0.502 4.846 4.340 0.007 0.000 0.279 20 L C -0.226 176.760 176.870 0.193 0.000 1.054 20 L CA -0.684 54.101 54.840 -0.092 0.000 0.804 20 L CB 2.013 43.844 42.059 -0.381 0.000 1.200 20 L HN 0.647 nan 8.230 nan 0.000 0.436 21 S N 0.867 116.734 115.700 0.279 0.000 2.536 21 S HA 0.451 4.926 4.470 0.007 0.000 0.298 21 S C -1.078 173.664 174.600 0.236 0.000 1.083 21 S CA -0.570 57.786 58.200 0.260 0.000 0.995 21 S CB 2.042 65.362 63.200 0.199 0.000 1.058 21 S HN 0.702 nan 8.310 nan 0.000 0.488 22 c N 3.260 121.904 118.600 0.074 0.000 2.356 22 c HA 0.688 5.262 4.570 0.007 0.000 0.324 22 c C -0.137 173.866 174.090 -0.145 0.000 1.167 22 c CA -0.386 55.935 56.329 -0.013 0.000 1.420 22 c CB -0.726 41.696 42.510 -0.147 0.000 2.036 22 c HN 0.818 nan 8.230 nan 0.000 0.435 23 S N 3.826 119.454 115.700 -0.121 0.000 2.480 23 S HA 0.708 5.182 4.470 0.007 0.000 0.286 23 S C 0.277 174.778 174.600 -0.165 0.000 1.180 23 S CA -0.266 57.818 58.200 -0.194 0.000 1.075 23 S CB 1.410 64.527 63.200 -0.138 0.000 0.996 23 S HN 0.963 nan 8.310 nan 0.000 0.487 24 T N -0.284 114.106 114.554 -0.273 0.000 2.942 24 T HA 0.877 5.231 4.350 0.007 0.000 0.289 24 T C -0.479 174.032 174.700 -0.315 0.000 1.044 24 T CA -0.800 61.176 62.100 -0.207 0.000 1.023 24 T CB 1.591 70.386 68.868 -0.122 0.000 1.123 24 T HN 0.676 nan 8.240 nan 0.000 0.512 25 S N -1.177 114.360 115.700 -0.272 0.000 2.567 25 S HA 0.685 5.159 4.470 0.007 0.000 0.270 25 S C 0.554 175.042 174.600 -0.187 0.000 1.152 25 S CA -0.167 57.873 58.200 -0.268 0.000 0.835 25 S CB 0.956 64.067 63.200 -0.148 0.000 1.115 25 S HN 2.470 nan 8.310 nan 0.000 0.459 26 G N 0.260 108.964 108.800 -0.160 0.000 2.176 26 G HA2 0.014 3.978 3.960 0.007 0.000 0.232 26 G HA3 0.014 3.978 3.960 0.007 0.000 0.232 26 G C -0.209 174.740 174.900 0.083 0.000 0.986 26 G CA 0.533 45.619 45.100 -0.024 0.000 0.643 26 G HN 2.072 nan 8.290 nan 0.000 0.522 27 F N -2.506 117.405 119.950 -0.064 0.000 2.877 27 F HA 0.708 5.239 4.527 0.007 0.000 0.319 27 F C -0.207 175.638 175.800 0.076 0.000 1.174 27 F CA -0.798 57.188 58.000 -0.024 0.000 0.903 27 F CB 0.491 39.399 39.000 -0.153 0.000 1.357 27 F HN -0.013 nan 8.300 nan 0.000 0.472 28 T N 3.002 117.788 114.554 0.386 0.000 3.176 28 T HA 0.127 4.482 4.350 0.007 0.000 0.301 28 T C 0.719 175.683 174.700 0.441 0.000 1.115 28 T CA -0.090 62.178 62.100 0.279 0.000 1.027 28 T CB -0.555 68.457 68.868 0.240 0.000 1.063 28 T HN 0.573 nan 8.240 nan 0.000 0.669 29 F N 3.583 123.522 119.950 -0.019 0.000 2.048 29 F HA -0.307 4.225 4.527 0.007 0.000 0.296 29 F C 2.514 178.442 175.800 0.213 0.000 1.109 29 F CA 2.492 60.545 58.000 0.088 0.000 1.214 29 F CB -0.596 38.313 39.000 -0.152 0.000 0.963 29 F HN 0.546 nan 8.300 nan 0.000 0.491 30 S N -1.253 114.540 115.700 0.155 0.000 2.537 30 S HA -0.165 4.309 4.470 0.007 0.000 0.240 30 S C 1.432 176.023 174.600 -0.015 0.000 0.981 30 S CA 1.360 59.567 58.200 0.011 0.000 0.948 30 S CB -0.561 62.682 63.200 0.072 0.000 0.759 30 S HN 0.492 nan 8.310 nan 0.000 0.531 31 D N -0.227 120.212 120.400 0.065 0.000 2.346 31 D HA 0.232 4.876 4.640 0.007 0.000 0.206 31 D C -0.464 175.695 176.300 -0.235 0.000 1.001 31 D CA 0.482 54.425 54.000 -0.095 0.000 0.871 31 D CB 0.200 40.903 40.800 -0.162 0.000 0.943 31 D HN 0.494 nan 8.370 nan 0.000 0.518 32 Y N -1.040 119.216 120.300 -0.073 0.000 2.549 32 Y HA 0.403 4.958 4.550 0.007 0.000 0.339 32 Y C -0.319 175.476 175.900 -0.176 0.000 1.053 32 Y CA -1.305 56.737 58.100 -0.097 0.000 1.105 32 Y CB 0.543 38.929 38.460 -0.124 0.000 1.258 32 Y HN -0.223 nan 8.280 nan 0.000 0.478 33 Y N 2.100 122.282 120.300 -0.197 0.000 2.346 33 Y HA 0.256 4.810 4.550 0.007 0.000 0.330 33 Y C 0.060 175.600 175.900 -0.600 0.000 1.178 33 Y CA -0.335 57.528 58.100 -0.395 0.000 1.331 33 Y CB 0.543 38.699 38.460 -0.506 0.000 1.253 33 Y HN 0.338 nan 8.280 nan 0.000 0.529 34 M N 3.877 123.170 119.600 -0.511 0.000 2.508 34 M HA 0.362 4.846 4.480 0.007 0.000 0.327 34 M C -1.355 174.658 176.300 -0.479 0.000 1.160 34 M CA -0.997 54.025 55.300 -0.462 0.000 0.980 34 M CB 1.552 34.011 32.600 -0.236 0.000 1.693 34 M HN 0.522 nan 8.290 nan 0.000 0.452 35 Y N -0.662 119.701 120.300 0.106 0.000 2.536 35 Y HA 0.542 5.096 4.550 0.007 0.000 0.347 35 Y C -1.149 174.771 175.900 0.034 0.000 1.000 35 Y CA -0.797 57.479 58.100 0.295 0.000 1.051 35 Y CB 1.621 40.424 38.460 0.571 0.000 1.259 35 Y HN 0.634 nan 8.280 nan 0.000 0.468 36 W N 1.419 123.003 121.300 0.474 0.000 2.683 36 W HA 0.764 5.428 4.660 0.007 0.000 0.329 36 W C -1.526 175.128 176.519 0.225 0.000 1.037 36 W CA -0.697 56.833 57.345 0.308 0.000 1.232 36 W CB 1.975 31.607 29.460 0.287 0.000 1.390 36 W HN 0.176 nan 8.180 nan 0.000 0.465 37 V N 4.266 124.427 119.914 0.411 0.000 2.789 37 V HA 0.635 4.759 4.120 0.007 0.000 0.311 37 V C -0.262 176.006 176.094 0.290 0.000 1.073 37 V CA -1.264 61.173 62.300 0.228 0.000 0.921 37 V CB 1.987 33.772 31.823 -0.063 0.000 1.009 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 2.681 123.238 120.500 0.095 0.000 2.888 38 R HA 0.839 5.183 4.340 0.007 0.000 0.266 38 R C -1.184 175.148 176.300 0.053 0.000 1.020 38 R CA -0.968 55.075 56.100 -0.095 0.000 0.963 38 R CB 2.352 32.204 30.300 -0.747 0.000 1.197 38 R HN 0.632 nan 8.270 nan 0.000 0.481 39 Q N 1.330 121.167 119.800 0.062 0.000 2.295 39 Q HA 0.470 4.814 4.340 0.007 0.000 0.259 39 Q C -1.480 174.559 176.000 0.065 0.000 0.966 39 Q CA -0.543 55.325 55.803 0.109 0.000 0.763 39 Q CB 2.200 31.078 28.738 0.233 0.000 1.283 39 Q HN 0.835 nan 8.270 nan 0.000 0.445 40 A N 5.115 127.965 122.820 0.051 0.000 2.407 40 A HA 0.516 4.840 4.320 0.007 0.000 0.248 40 A C -2.205 175.420 177.584 0.069 0.000 1.082 40 A CA -1.123 50.951 52.037 0.062 0.000 0.785 40 A CB -0.121 18.917 19.000 0.063 0.000 1.020 40 A HN 0.640 nan 8.150 nan 0.000 0.489 41 P HA 0.018 nan 4.420 nan 0.000 0.260 41 P C 0.906 178.250 177.300 0.074 0.000 1.172 41 P CA 1.707 64.850 63.100 0.071 0.000 0.760 41 P CB 0.344 32.090 31.700 0.076 0.000 0.773 42 G N 1.897 110.737 108.800 0.068 0.000 2.175 42 G HA2 -0.240 3.724 3.960 0.007 0.000 0.265 42 G HA3 -0.240 3.724 3.960 0.007 0.000 0.265 42 G C 0.332 175.263 174.900 0.053 0.000 0.979 42 G CA 0.405 45.543 45.100 0.062 0.000 0.663 42 G HN 0.569 nan 8.290 nan 0.000 0.533 43 K N -0.034 120.398 120.400 0.053 0.000 2.393 43 K HA 0.697 5.021 4.320 0.007 0.000 0.241 43 K C 1.129 177.753 176.600 0.039 0.000 1.055 43 K CA 0.014 56.328 56.287 0.046 0.000 0.951 43 K CB 0.662 33.191 32.500 0.049 0.000 1.285 43 K HN 0.252 nan 8.250 nan 0.000 0.500 44 G N 0.012 108.833 108.800 0.035 0.000 2.510 44 G HA2 0.460 4.424 3.960 0.007 0.000 0.280 44 G HA3 0.460 4.424 3.960 0.007 0.000 0.280 44 G C -0.242 174.681 174.900 0.039 0.000 1.386 44 G CA -0.648 44.469 45.100 0.028 0.000 1.047 44 G HN 0.294 nan 8.290 nan 0.000 0.527 45 L N -0.569 120.676 121.223 0.036 0.000 2.421 45 L HA 0.552 4.896 4.340 0.007 0.000 0.263 45 L C 0.200 177.119 176.870 0.080 0.000 1.122 45 L CA -0.374 54.501 54.840 0.059 0.000 0.804 45 L CB 1.371 43.461 42.059 0.051 0.000 1.150 45 L HN 0.553 nan 8.230 nan 0.000 0.457 46 E N 1.027 121.286 120.200 0.098 0.000 2.287 46 E HA 0.115 4.469 4.350 0.007 0.000 0.274 46 E C -1.722 174.983 176.600 0.176 0.000 0.896 46 E CA -0.737 55.737 56.400 0.124 0.000 0.788 46 E CB 1.349 31.092 29.700 0.072 0.000 1.244 46 E HN 0.477 nan 8.360 nan 0.000 0.408 47 W N 5.795 127.147 121.300 0.086 0.000 2.251 47 W HA 0.209 4.874 4.660 0.007 0.000 0.327 47 W C -0.455 176.194 176.519 0.217 0.000 1.361 47 W CA 0.075 57.516 57.345 0.161 0.000 1.234 47 W CB 1.024 30.619 29.460 0.225 0.000 1.212 47 W HN 0.376 nan 8.180 nan 0.000 0.557 48 V N 4.951 124.568 119.914 -0.496 0.000 3.455 48 V HA 0.492 4.616 4.120 0.007 0.000 0.250 48 V C 0.621 176.378 176.094 -0.563 0.000 1.230 48 V CA 0.742 62.800 62.300 -0.403 0.000 1.105 48 V CB -0.476 31.400 31.823 0.088 0.000 0.850 48 V HN 0.795 nan 8.190 nan 0.000 0.461 49 A N -0.000 122.451 122.820 -0.615 0.000 2.569 49 A HA 0.691 5.015 4.320 0.007 0.000 0.292 49 A C -1.906 176.035 177.584 0.595 0.000 1.032 49 A CA -0.398 51.542 52.037 -0.161 0.000 0.669 49 A CB 1.104 20.211 19.000 0.178 0.000 1.290 49 A HN 0.665 nan 8.150 nan 0.000 0.422 50 Y N -0.773 119.806 120.300 0.465 0.000 2.597 50 Y HA 0.886 5.440 4.550 0.007 0.000 0.340 50 Y C -1.007 174.954 175.900 0.103 0.000 1.097 50 Y CA -1.598 56.786 58.100 0.473 0.000 1.037 50 Y CB 1.531 40.490 38.460 0.832 0.000 1.305 50 Y HN 1.132 nan 8.280 nan 0.000 0.463 51 M N 3.324 123.077 119.600 0.256 0.000 2.413 51 M HA 0.522 5.006 4.480 0.007 0.000 0.287 51 M C -1.231 174.761 176.300 -0.513 0.000 1.186 51 M CA -0.621 54.648 55.300 -0.052 0.000 0.927 51 M CB 2.227 34.793 32.600 -0.056 0.000 1.715 51 M HN 1.006 nan 8.290 nan 0.000 0.478 52 S N 1.960 117.224 115.700 -0.727 0.000 2.576 52 S HA 0.152 4.627 4.470 0.007 0.000 0.276 52 S C 0.653 174.852 174.600 -0.668 0.000 1.339 52 S CA 0.214 57.603 58.200 -1.351 0.000 1.039 52 S CB 0.411 63.238 63.200 -0.621 0.000 0.902 52 S HN 0.930 nan 8.310 nan 0.000 0.516 53 N N 1.423 119.807 118.700 -0.527 0.000 2.094 53 N HA -0.148 4.596 4.740 0.007 0.000 0.191 53 N C 0.425 175.823 175.510 -0.185 0.000 1.023 53 N CA 1.319 54.203 53.050 -0.277 0.000 0.857 53 N CB -0.574 37.832 38.487 -0.135 0.000 1.013 53 N HN 0.708 nan 8.380 nan 0.000 0.426 54 V N -6.077 113.754 119.914 -0.138 0.000 2.888 54 V HA 0.798 4.922 4.120 0.007 0.000 0.309 54 V C 0.579 176.640 176.094 -0.055 0.000 1.114 54 V CA -0.450 61.808 62.300 -0.071 0.000 0.940 54 V CB 1.286 33.089 31.823 -0.033 0.000 1.021 54 V HN 0.367 nan 8.190 nan 0.000 0.426 55 G N 1.788 110.571 108.800 -0.029 0.000 2.231 55 G HA2 0.226 4.190 3.960 0.007 0.000 0.206 55 G HA3 0.226 4.190 3.960 0.007 0.000 0.206 55 G C 1.028 175.925 174.900 -0.005 0.000 0.996 55 G CA 0.737 45.833 45.100 -0.008 0.000 0.645 55 G HN 2.671 nan 8.290 nan 0.000 0.498 56 A N -1.645 121.160 122.820 -0.025 0.000 2.860 56 A HA -0.173 4.151 4.320 0.007 0.000 0.267 56 A C 0.569 178.150 177.584 -0.005 0.000 1.421 56 A CA 1.599 53.631 52.037 -0.009 0.000 0.831 56 A CB -2.026 16.985 19.000 0.019 0.000 1.041 56 A HN 1.481 nan 8.150 nan 0.000 0.623 57 I N 1.709 122.272 120.570 -0.012 0.000 2.471 57 I HA 0.464 4.639 4.170 0.007 0.000 0.286 57 I C 1.094 177.199 176.117 -0.019 0.000 1.079 57 I CA 1.531 62.855 61.300 0.040 0.000 1.398 57 I CB 0.920 39.004 38.000 0.139 0.000 1.403 57 I HN 0.587 nan 8.210 nan 0.000 0.530 58 T N 1.323 115.813 114.554 -0.107 0.000 2.804 58 T HA 0.854 5.208 4.350 0.007 0.000 0.290 58 T C -1.129 173.244 174.700 -0.544 0.000 1.099 58 T CA -0.767 61.092 62.100 -0.401 0.000 1.011 58 T CB 2.541 71.247 68.868 -0.270 0.000 1.291 58 T HN 0.465 nan 8.240 nan 0.000 0.523 59 D N -1.248 118.617 120.400 -0.890 0.000 2.766 59 D HA 0.482 5.126 4.640 0.007 0.000 0.244 59 D C -2.107 173.870 176.300 -0.540 0.000 1.198 59 D CA -0.284 53.452 54.000 -0.440 0.000 0.739 59 D CB 1.308 42.023 40.800 -0.142 0.000 1.379 59 D HN 0.662 nan 8.370 nan 0.000 0.437 60 Y N -0.534 119.801 120.300 0.058 0.000 2.625 60 Y HA 0.562 5.116 4.550 0.007 0.000 0.338 60 Y C -2.093 173.745 175.900 -0.103 0.000 1.123 60 Y CA -1.575 56.365 58.100 -0.266 0.000 1.046 60 Y CB 1.410 39.743 38.460 -0.211 0.000 1.299 60 Y HN 0.044 nan 8.280 nan 0.000 0.464 61 P HA 0.094 nan 4.420 nan 0.000 0.274 61 P C -0.175 177.158 177.300 0.055 0.000 1.237 61 P CA 0.026 63.203 63.100 0.130 0.000 0.793 61 P CB 1.473 33.226 31.700 0.088 0.000 0.977 62 D N 0.159 120.603 120.400 0.073 0.000 2.190 62 D HA -0.161 4.483 4.640 0.007 0.000 0.200 62 D C 1.839 178.109 176.300 -0.049 0.000 0.992 62 D CA 2.114 56.127 54.000 0.022 0.000 0.854 62 D CB -0.341 40.482 40.800 0.038 0.000 0.936 62 D HN 0.496 nan 8.370 nan 0.000 0.462 63 T N -2.408 112.105 114.554 -0.070 0.000 2.929 63 T HA -0.153 4.201 4.350 0.007 0.000 0.271 63 T C 1.739 176.280 174.700 -0.264 0.000 1.085 63 T CA 1.443 63.467 62.100 -0.127 0.000 1.125 63 T CB -0.247 68.558 68.868 -0.104 0.000 0.874 63 T HN 0.129 nan 8.240 nan 0.000 0.494 64 V N -3.618 116.083 119.914 -0.355 0.000 3.432 64 V HA 0.442 4.566 4.120 0.007 0.000 0.298 64 V C 0.384 176.191 176.094 -0.477 0.000 1.464 64 V CA -0.990 60.923 62.300 -0.645 0.000 1.046 64 V CB -0.449 30.682 31.823 -1.154 0.000 0.887 64 V HN 0.148 nan 8.190 nan 0.000 0.441 65 K N 1.908 122.132 120.400 -0.293 0.000 2.491 65 K HA 0.388 4.713 4.320 0.007 0.000 0.279 65 K C 1.335 177.807 176.600 -0.213 0.000 1.026 65 K CA 1.210 57.345 56.287 -0.254 0.000 1.070 65 K CB 0.384 32.840 32.500 -0.074 0.000 0.887 65 K HN 0.724 nan 8.250 nan 0.000 0.481 66 G N 3.023 111.685 108.800 -0.230 0.000 2.284 66 G HA2 -0.307 3.657 3.960 0.007 0.000 0.230 66 G HA3 -0.307 3.657 3.960 0.007 0.000 0.230 66 G C 0.967 175.809 174.900 -0.097 0.000 1.021 66 G CA 0.170 45.193 45.100 -0.129 0.000 0.619 66 G HN 0.648 nan 8.290 nan 0.000 0.510 67 R N -1.079 119.365 120.500 -0.094 0.000 2.191 67 R HA 0.386 4.731 4.340 0.007 0.000 0.196 67 R C 0.218 176.664 176.300 0.243 0.000 0.991 67 R CA 0.236 56.374 56.100 0.064 0.000 1.075 67 R CB 0.285 30.646 30.300 0.102 0.000 1.040 67 R HN 0.259 nan 8.270 nan 0.000 0.526 68 F N 0.993 120.764 119.950 -0.297 0.000 2.422 68 F HA 0.386 4.917 4.527 0.007 0.000 0.333 68 F C 0.157 175.729 175.800 -0.380 0.000 1.095 68 F CA -0.910 56.912 58.000 -0.297 0.000 1.038 68 F CB 1.903 40.750 39.000 -0.255 0.000 1.156 68 F HN -0.284 nan 8.300 nan 0.000 0.483 69 T N 4.419 118.979 114.554 0.009 0.000 3.031 69 T HA 0.409 4.763 4.350 0.007 0.000 0.305 69 T C -0.435 174.396 174.700 0.218 0.000 0.985 69 T CA -0.414 61.757 62.100 0.118 0.000 1.008 69 T CB 1.283 70.180 68.868 0.049 0.000 1.005 69 T HN 0.521 nan 8.240 nan 0.000 0.444 70 I N 3.296 124.113 120.570 0.412 0.000 2.713 70 I HA 0.729 4.904 4.170 0.007 0.000 0.300 70 I C -0.063 176.221 176.117 0.280 0.000 1.009 70 I CA 0.182 61.687 61.300 0.342 0.000 1.305 70 I CB 0.875 39.092 38.000 0.361 0.000 1.430 70 I HN 0.852 nan 8.210 nan 0.000 0.546 71 S N 6.090 121.984 115.700 0.324 0.000 2.615 71 S HA 0.633 5.108 4.470 0.007 0.000 0.268 71 S C -1.074 173.751 174.600 0.376 0.000 1.146 71 S CA -1.130 57.243 58.200 0.288 0.000 0.818 71 S CB 1.850 65.203 63.200 0.254 0.000 1.111 71 S HN 0.961 nan 8.310 nan 0.000 0.465 72 R N -0.127 120.570 120.500 0.328 0.000 2.795 72 R HA 0.763 5.107 4.340 0.007 0.000 0.268 72 R C -2.135 174.372 176.300 0.345 0.000 1.041 72 R CA -0.789 55.521 56.100 0.350 0.000 0.927 72 R CB 1.212 31.680 30.300 0.281 0.000 1.235 72 R HN 0.598 nan 8.270 nan 0.000 0.463 73 D N 0.147 120.744 120.400 0.328 0.000 2.363 73 D HA 0.207 4.851 4.640 0.007 0.000 0.258 73 D C -0.673 175.761 176.300 0.225 0.000 1.259 73 D CA -0.415 53.731 54.000 0.243 0.000 0.921 73 D CB 0.528 41.468 40.800 0.235 0.000 1.201 73 D HN 0.702 nan 8.370 nan 0.000 0.524 74 N N 0.403 119.274 118.700 0.287 0.000 2.651 74 N HA -0.139 4.605 4.740 0.007 0.000 0.193 74 N C 1.424 177.029 175.510 0.157 0.000 1.149 74 N CA 0.636 53.886 53.050 0.334 0.000 0.933 74 N CB 0.335 38.947 38.487 0.210 0.000 0.974 74 N HN 0.277 nan 8.380 nan 0.000 0.448 75 S N -0.421 115.326 115.700 0.077 0.000 2.505 75 S HA 0.164 4.639 4.470 0.007 0.000 0.216 75 S C 1.075 175.652 174.600 -0.038 0.000 1.018 75 S CA -0.069 58.145 58.200 0.023 0.000 0.911 75 S CB 0.474 63.693 63.200 0.032 0.000 0.818 75 S HN 0.065 nan 8.310 nan 0.000 0.497 76 K N 1.236 121.583 120.400 -0.088 0.000 2.592 76 K HA 0.359 4.683 4.320 0.007 0.000 0.203 76 K C -0.478 175.909 176.600 -0.355 0.000 1.070 76 K CA -0.217 55.977 56.287 -0.156 0.000 1.062 76 K CB -0.016 32.438 32.500 -0.075 0.000 0.814 76 K HN 0.393 nan 8.250 nan 0.000 0.502 77 N N 1.510 119.871 118.700 -0.564 0.000 2.708 77 N HA -0.165 4.580 4.740 0.007 0.000 0.251 77 N C -1.151 173.595 175.510 -1.273 0.000 1.017 77 N CA 0.698 53.037 53.050 -1.184 0.000 0.742 77 N CB -0.633 37.429 38.487 -0.708 0.000 0.943 77 N HN 0.129 nan 8.380 nan 0.000 0.539 78 T N 0.714 114.649 114.554 -1.031 0.000 2.861 78 T HA 0.551 4.906 4.350 0.007 0.000 0.287 78 T C -0.507 173.904 174.700 -0.482 0.000 1.003 78 T CA -0.600 61.075 62.100 -0.707 0.000 0.977 78 T CB 2.408 70.905 68.868 -0.619 0.000 0.996 78 T HN 0.161 nan 8.240 nan 0.000 0.448 79 L N 3.361 124.395 121.223 -0.314 0.000 2.329 79 L HA 0.825 5.169 4.340 0.007 0.000 0.279 79 L C -1.754 175.075 176.870 -0.068 0.000 1.014 79 L CA -0.496 54.352 54.840 0.014 0.000 0.814 79 L CB 0.649 42.812 42.059 0.172 0.000 1.257 79 L HN 0.539 nan 8.230 nan 0.000 0.424 80 F N 4.723 124.931 119.950 0.430 0.000 2.561 80 F HA 0.673 5.204 4.527 0.007 0.000 0.321 80 F C -0.673 175.262 175.800 0.225 0.000 1.065 80 F CA -0.742 57.452 58.000 0.323 0.000 0.934 80 F CB 1.887 40.972 39.000 0.143 0.000 1.215 80 F HN 0.286 nan 8.300 nan 0.000 0.471 81 L N 2.651 123.911 121.223 0.062 0.000 2.485 81 L HA 0.450 4.794 4.340 0.007 0.000 0.260 81 L C -0.869 175.799 176.870 -0.337 0.000 0.998 81 L CA -0.516 54.100 54.840 -0.374 0.000 0.883 81 L CB 1.046 42.366 42.059 -1.232 0.000 1.196 81 L HN 0.592 nan 8.230 nan 0.000 0.443 82 Q N 4.577 124.256 119.800 -0.201 0.000 2.293 82 Q HA 0.488 4.832 4.340 0.007 0.000 0.263 82 Q C -1.168 174.605 176.000 -0.378 0.000 1.002 82 Q CA 0.659 56.322 55.803 -0.232 0.000 0.910 82 Q CB 0.881 29.540 28.738 -0.131 0.000 1.185 82 Q HN 0.650 nan 8.270 nan 0.000 0.401 83 M N 4.346 123.653 119.600 -0.488 0.000 2.027 83 M HA 0.357 4.841 4.480 0.007 0.000 0.329 83 M C -1.111 174.997 176.300 -0.319 0.000 0.971 83 M CA -0.633 54.248 55.300 -0.697 0.000 0.933 83 M CB 1.210 33.182 32.600 -1.047 0.000 1.392 83 M HN 0.489 nan 8.290 nan 0.000 0.394 84 D N 1.224 121.543 120.400 -0.135 0.000 2.229 84 D HA 0.311 4.955 4.640 0.007 0.000 0.249 84 D C 0.256 176.571 176.300 0.025 0.000 1.027 84 D CA 0.039 54.008 54.000 -0.053 0.000 0.923 84 D CB 1.690 42.467 40.800 -0.039 0.000 1.174 84 D HN 0.615 nan 8.370 nan 0.000 0.443 85 S N -0.097 115.608 115.700 0.008 0.000 3.706 85 S HA -0.188 4.286 4.470 0.007 0.000 0.363 85 S C 0.567 175.206 174.600 0.065 0.000 0.999 85 S CA -0.024 58.194 58.200 0.029 0.000 1.143 85 S CB -1.586 61.631 63.200 0.028 0.000 0.902 85 S HN 0.365 nan 8.310 nan 0.000 0.476 86 L N 0.592 121.847 121.223 0.053 0.000 2.499 86 L HA 0.208 4.552 4.340 0.007 0.000 0.281 86 L C 1.064 177.980 176.870 0.077 0.000 1.234 86 L CA 0.606 55.499 54.840 0.087 0.000 0.839 86 L CB 0.196 42.268 42.059 0.021 0.000 1.104 86 L HN 0.334 nan 8.230 nan 0.000 0.500 87 R N 1.823 122.382 120.500 0.099 0.000 2.744 87 R HA 0.295 4.640 4.340 0.007 0.000 0.279 87 R C -1.977 174.377 176.300 0.090 0.000 0.977 87 R CA -1.744 54.402 56.100 0.077 0.000 0.906 87 R CB 1.272 31.608 30.300 0.060 0.000 1.197 87 R HN 0.232 nan 8.270 nan 0.000 0.463 88 P HA -0.282 nan 4.420 nan 0.000 0.219 88 P C 0.247 177.610 177.300 0.105 0.000 1.153 88 P CA 1.576 64.735 63.100 0.098 0.000 0.865 88 P CB 0.257 32.011 31.700 0.089 0.000 0.788 89 E N -0.892 119.363 120.200 0.090 0.000 2.209 89 E HA -0.174 4.180 4.350 0.007 0.000 0.196 89 E C 1.211 177.883 176.600 0.120 0.000 0.993 89 E CA 0.897 57.350 56.400 0.088 0.000 0.819 89 E CB -0.583 29.153 29.700 0.059 0.000 0.745 89 E HN 0.371 nan 8.360 nan 0.000 0.477 90 D N 0.862 121.358 120.400 0.160 0.000 2.378 90 D HA -0.033 4.611 4.640 0.007 0.000 0.227 90 D C 0.046 176.528 176.300 0.302 0.000 1.012 90 D CA 0.573 54.738 54.000 0.275 0.000 0.905 90 D CB -0.080 40.933 40.800 0.356 0.000 0.895 90 D HN 0.019 nan 8.370 nan 0.000 0.532 91 T N 0.647 115.320 114.554 0.197 0.000 2.888 91 T HA 0.457 4.811 4.350 0.007 0.000 0.301 91 T C 0.655 175.464 174.700 0.182 0.000 1.001 91 T CA 0.192 62.397 62.100 0.175 0.000 1.147 91 T CB 1.367 70.310 68.868 0.125 0.000 0.931 91 T HN 0.282 nan 8.240 nan 0.000 0.541 92 G N 1.448 110.370 108.800 0.204 0.000 2.343 92 G HA2 0.338 4.302 3.960 0.007 0.000 0.289 92 G HA3 0.338 4.302 3.960 0.007 0.000 0.289 92 G C -1.601 173.399 174.900 0.166 0.000 1.295 92 G CA -0.880 44.302 45.100 0.136 0.000 0.869 92 G HN 0.664 nan 8.290 nan 0.000 0.522 93 V N 0.565 120.509 119.914 0.050 0.000 2.439 93 V HA 0.539 4.664 4.120 0.007 0.000 0.282 93 V C -0.911 175.121 176.094 -0.103 0.000 1.039 93 V CA -0.487 61.790 62.300 -0.040 0.000 0.913 93 V CB 1.001 32.702 31.823 -0.203 0.000 0.983 93 V HN 0.529 nan 8.190 nan 0.000 0.460 94 Y N 4.543 124.764 120.300 -0.132 0.000 2.331 94 Y HA 0.619 5.173 4.550 0.007 0.000 0.338 94 Y C -0.195 175.773 175.900 0.114 0.000 0.976 94 Y CA -0.856 57.306 58.100 0.104 0.000 1.137 94 Y CB 1.125 39.665 38.460 0.134 0.000 1.172 94 Y HN 0.486 nan 8.280 nan 0.000 0.478 95 F N 1.632 121.861 119.950 0.465 0.000 2.470 95 F HA 0.543 5.074 4.527 0.007 0.000 0.329 95 F C 0.072 176.000 175.800 0.215 0.000 1.072 95 F CA -0.906 57.326 58.000 0.386 0.000 0.989 95 F CB 1.162 40.455 39.000 0.489 0.000 1.193 95 F HN 0.373 nan 8.300 nan 0.000 0.481 96 c N 2.599 121.304 118.600 0.175 0.000 2.355 96 c HA 0.943 5.517 4.570 0.007 0.000 0.332 96 c C -0.212 173.811 174.090 -0.111 0.000 1.255 96 c CA -0.141 55.996 56.329 -0.321 0.000 1.792 96 c CB -0.580 41.691 42.510 -0.398 0.000 2.300 96 c HN 0.935 nan 8.230 nan 0.000 0.515 97 A N 5.581 128.299 122.820 -0.171 0.000 2.566 97 A HA 0.986 5.310 4.320 0.007 0.000 0.292 97 A C -1.103 176.511 177.584 0.050 0.000 1.112 97 A CA -0.555 51.398 52.037 -0.141 0.000 0.707 97 A CB 1.676 20.417 19.000 -0.431 0.000 1.302 97 A HN 0.848 nan 8.150 nan 0.000 0.409 98 R N 0.254 120.777 120.500 0.039 0.000 2.584 98 R HA 0.548 4.892 4.340 0.007 0.000 0.276 98 R C -0.129 176.179 176.300 0.014 0.000 1.046 98 R CA 0.303 56.390 56.100 -0.021 0.000 0.906 98 R CB 1.679 31.780 30.300 -0.332 0.000 1.215 98 R HN 1.206 nan 8.270 nan 0.000 0.449 99 G N 0.479 109.317 108.800 0.062 0.000 2.641 99 G HA2 0.435 4.399 3.960 0.007 0.000 0.239 99 G HA3 0.435 4.399 3.960 0.007 0.000 0.239 99 G C -0.597 174.328 174.900 0.043 0.000 1.402 99 G CA -0.066 45.036 45.100 0.003 0.000 1.046 99 G HN 0.623 nan 8.290 nan 0.000 0.565 100 T N -3.207 111.367 114.554 0.033 0.000 2.908 100 T HA 0.416 4.770 4.350 0.007 0.000 0.290 100 T C 0.996 175.723 174.700 0.045 0.000 1.034 100 T CA -0.717 61.454 62.100 0.118 0.000 1.010 100 T CB 2.309 71.208 68.868 0.053 0.000 1.068 100 T HN 0.408 nan 8.240 nan 0.000 0.481 101 R N 0.772 121.303 120.500 0.052 0.000 2.159 101 R HA -0.069 4.275 4.340 0.007 0.000 0.237 101 R C 0.906 177.142 176.300 -0.106 0.000 1.131 101 R CA 1.614 57.656 56.100 -0.096 0.000 0.982 101 R CB -0.263 29.970 30.300 -0.112 0.000 0.868 101 R HN 0.818 nan 8.270 nan 0.000 0.453 102 D N -0.889 119.469 120.400 -0.069 0.000 2.722 102 D HA 0.077 4.721 4.640 0.007 0.000 0.239 102 D C 0.642 176.889 176.300 -0.090 0.000 1.249 102 D CA 0.270 54.224 54.000 -0.077 0.000 0.830 102 D CB 0.442 41.214 40.800 -0.046 0.000 1.025 102 D HN 0.265 nan 8.370 nan 0.000 0.486 103 G N -0.434 108.284 108.800 -0.138 0.000 2.138 103 G HA2 -0.209 3.755 3.960 0.007 0.000 0.193 103 G HA3 -0.209 3.755 3.960 0.007 0.000 0.193 103 G C 0.009 174.845 174.900 -0.108 0.000 0.998 103 G CA 0.049 45.065 45.100 -0.142 0.000 0.668 103 G HN 0.550 nan 8.290 nan 0.000 0.516 104 S N -1.248 114.373 115.700 -0.133 0.000 2.565 104 S HA 0.681 5.155 4.470 0.007 0.000 0.290 104 S C 0.922 175.390 174.600 -0.220 0.000 1.150 104 S CA -0.326 57.816 58.200 -0.097 0.000 1.058 104 S CB 0.921 64.078 63.200 -0.072 0.000 1.032 104 S HN 0.313 nan 8.310 nan 0.000 0.510 105 W N 2.900 123.909 121.300 -0.485 0.000 2.726 105 W HA 0.297 4.961 4.660 0.007 0.000 0.285 105 W C -0.361 175.547 176.519 -1.018 0.000 1.110 105 W CA 0.071 56.823 57.345 -0.989 0.000 1.579 105 W CB 0.021 28.556 29.460 -1.540 0.000 1.118 105 W HN 0.690 nan 8.180 nan 0.000 0.556 106 F N 0.110 120.024 119.950 -0.061 0.000 2.449 106 F HA 0.398 4.929 4.527 0.007 0.000 0.329 106 F C 0.900 176.637 175.800 -0.105 0.000 1.245 106 F CA -0.320 57.513 58.000 -0.278 0.000 1.193 106 F CB 0.087 38.774 39.000 -0.521 0.000 1.425 106 F HN -0.202 nan 8.300 nan 0.000 0.544 107 A N 0.502 123.304 122.820 -0.031 0.000 2.021 107 A HA 0.124 4.448 4.320 0.007 0.000 0.216 107 A C -0.190 177.157 177.584 -0.396 0.000 1.163 107 A CA 1.004 52.918 52.037 -0.205 0.000 0.676 107 A CB -0.105 18.698 19.000 -0.328 0.000 0.818 107 A HN 0.504 nan 8.150 nan 0.000 0.453 108 Y N -2.388 117.944 120.300 0.054 0.000 2.406 108 Y HA 0.510 5.064 4.550 0.007 0.000 0.340 108 Y C -0.980 174.991 175.900 0.119 0.000 0.975 108 Y CA -1.107 57.058 58.100 0.109 0.000 1.056 108 Y CB 1.193 39.619 38.460 -0.055 0.000 1.210 108 Y HN 0.273 nan 8.280 nan 0.000 0.448 109 W N 0.924 122.323 121.300 0.165 0.000 2.799 109 W HA 0.742 5.406 4.660 0.007 0.000 0.349 109 W C 0.391 177.010 176.519 0.166 0.000 1.100 109 W CA -1.245 56.180 57.345 0.134 0.000 1.174 109 W CB 1.323 30.799 29.460 0.026 0.000 1.427 109 W HN 0.689 nan 8.180 nan 0.000 0.547 110 G N 0.749 109.813 108.800 0.440 0.000 2.563 110 G HA2 0.256 4.220 3.960 0.007 0.000 0.283 110 G HA3 0.256 4.220 3.960 0.007 0.000 0.283 110 G C 0.638 175.786 174.900 0.413 0.000 1.309 110 G CA -0.340 44.957 45.100 0.327 0.000 1.022 110 G HN 0.494 nan 8.290 nan 0.000 0.501 111 Q N -0.524 119.444 119.800 0.281 0.000 2.311 111 Q HA 0.241 4.585 4.340 0.007 0.000 0.203 111 Q C 0.852 176.999 176.000 0.245 0.000 0.954 111 Q CA 1.176 57.135 55.803 0.260 0.000 0.885 111 Q CB -0.283 28.541 28.738 0.143 0.000 0.963 111 Q HN 1.850 nan 8.270 nan 0.000 0.471 112 G N 0.006 108.873 108.800 0.112 0.000 2.617 112 G HA2 -0.074 3.890 3.960 0.007 0.000 0.686 112 G HA3 -0.074 3.890 3.960 0.007 0.000 0.686 112 G C -1.256 173.554 174.900 -0.150 0.000 1.214 112 G CA -0.226 44.679 45.100 -0.325 0.000 0.796 112 G HN 0.316 nan 8.290 nan 0.000 0.654 113 T N 3.055 117.533 114.554 -0.126 0.000 2.879 113 T HA 0.768 5.122 4.350 0.007 0.000 0.290 113 T C -2.684 172.001 174.700 -0.024 0.000 0.993 113 T CA -1.135 60.949 62.100 -0.028 0.000 0.975 113 T CB 2.260 71.160 68.868 0.053 0.000 0.981 113 T HN 0.585 nan 8.240 nan 0.000 0.439 114 P HA 0.433 nan 4.420 nan 0.000 0.281 114 P C -1.103 176.178 177.300 -0.031 0.000 1.252 114 P CA -0.371 62.713 63.100 -0.026 0.000 0.778 114 P CB 1.175 32.840 31.700 -0.058 0.000 0.895 115 V N 4.114 124.039 119.914 0.017 0.000 2.588 115 V HA 0.457 4.581 4.120 0.007 0.000 0.304 115 V C 0.026 176.122 176.094 0.004 0.000 1.042 115 V CA -0.188 62.084 62.300 -0.046 0.000 0.877 115 V CB 2.339 34.050 31.823 -0.187 0.000 0.996 115 V HN 0.545 nan 8.190 nan 0.000 0.425 116 T N 3.820 118.354 114.554 -0.034 0.000 2.879 116 T HA 0.527 4.881 4.350 0.007 0.000 0.290 116 T C -0.729 173.979 174.700 0.015 0.000 0.993 116 T CA -0.408 61.685 62.100 -0.010 0.000 0.975 116 T CB 1.724 70.540 68.868 -0.086 0.000 0.981 116 T HN 0.309 nan 8.240 nan 0.000 0.439 117 V N 3.155 123.105 119.914 0.061 0.000 2.313 117 V HA 0.725 4.849 4.120 0.007 0.000 0.278 117 V C -0.041 176.124 176.094 0.118 0.000 1.017 117 V CA -0.391 61.951 62.300 0.070 0.000 0.823 117 V CB 1.117 32.980 31.823 0.067 0.000 1.010 117 V HN 0.899 nan 8.190 nan 0.000 0.443 118 S N 2.606 118.393 115.700 0.145 0.000 2.564 118 S HA 0.475 4.949 4.470 0.007 0.000 0.274 118 S C 0.884 175.574 174.600 0.149 0.000 1.124 118 S CA 0.158 58.480 58.200 0.204 0.000 0.869 118 S CB 2.294 65.751 63.200 0.429 0.000 1.105 118 S HN 0.833 nan 8.310 nan 0.000 0.472 119 S N 2.161 117.923 115.700 0.102 0.000 2.503 119 S HA 0.410 4.884 4.470 0.007 0.000 0.217 119 S C 0.896 175.519 174.600 0.038 0.000 0.999 119 S CA 0.248 58.483 58.200 0.057 0.000 0.914 119 S CB -0.284 62.934 63.200 0.029 0.000 0.782 119 S HN 1.051 nan 8.310 nan 0.000 0.520 120 A N 1.682 124.514 122.820 0.020 0.000 2.406 120 A HA 0.590 4.914 4.320 0.007 0.000 0.243 120 A C 0.380 177.986 177.584 0.036 0.000 1.082 120 A CA -0.243 51.729 52.037 -0.109 0.000 0.786 120 A CB 0.257 18.954 19.000 -0.505 0.000 1.029 120 A HN 0.343 nan 8.150 nan 0.000 0.495 121 S N 0.030 115.732 115.700 0.004 0.000 2.525 121 S HA 0.420 4.894 4.470 0.007 0.000 0.278 121 S C 0.478 175.228 174.600 0.250 0.000 1.234 121 S CA -0.377 57.889 58.200 0.110 0.000 1.058 121 S CB 0.169 63.403 63.200 0.057 0.000 0.983 121 S HN 0.784 nan 8.310 nan 0.000 0.495 122 T N 4.495 119.219 114.554 0.284 0.000 2.946 122 T HA 0.133 4.487 4.350 0.007 0.000 0.311 122 T C -0.117 174.759 174.700 0.293 0.000 1.063 122 T CA 0.555 62.855 62.100 0.332 0.000 1.139 122 T CB 0.106 69.082 68.868 0.180 0.000 0.994 122 T HN 0.560 nan 8.240 nan 0.000 0.547 123 K N 1.538 122.165 120.400 0.378 0.000 2.581 123 K HA 0.480 4.804 4.320 0.007 0.000 0.249 123 K C 0.028 176.806 176.600 0.297 0.000 0.966 123 K CA -0.630 55.828 56.287 0.285 0.000 0.811 123 K CB 1.267 33.907 32.500 0.232 0.000 1.223 123 K HN 0.758 nan 8.250 nan 0.000 0.438 124 G N 3.978 112.911 108.800 0.223 0.000 2.527 124 G HA2 0.323 4.288 3.960 0.007 0.000 0.248 124 G HA3 0.323 4.288 3.960 0.007 0.000 0.248 124 G C -2.395 172.526 174.900 0.035 0.000 1.231 124 G CA -0.822 44.374 45.100 0.160 0.000 0.838 124 G HN 0.429 nan 8.290 nan 0.000 0.570 125 P HA 0.343 nan 4.420 nan 0.000 0.281 125 P C -0.518 176.711 177.300 -0.118 0.000 1.264 125 P CA -0.500 62.572 63.100 -0.047 0.000 0.824 125 P CB 1.799 33.430 31.700 -0.115 0.000 1.092 126 S N -0.389 115.194 115.700 -0.196 0.000 2.565 126 S HA 0.455 4.929 4.470 0.007 0.000 0.290 126 S C -0.275 173.951 174.600 -0.624 0.000 1.150 126 S CA -0.585 57.342 58.200 -0.456 0.000 1.058 126 S CB 0.903 63.711 63.200 -0.654 0.000 1.032 126 S HN 0.227 nan 8.310 nan 0.000 0.510 127 V N 3.847 123.368 119.914 -0.654 0.000 2.357 127 V HA 0.439 4.563 4.120 0.007 0.000 0.281 127 V C -1.350 174.500 176.094 -0.407 0.000 1.015 127 V CA -0.563 61.469 62.300 -0.447 0.000 0.827 127 V CB 0.006 31.688 31.823 -0.235 0.000 1.018 127 V HN 0.699 nan 8.190 nan 0.000 0.432 128 F N 6.270 126.238 119.950 0.029 0.000 2.421 128 F HA 0.647 5.178 4.527 0.006 0.000 0.337 128 F C -1.883 173.946 175.800 0.049 0.000 1.105 128 F CA -3.117 54.904 58.000 0.035 0.000 1.049 128 F CB 1.382 40.404 39.000 0.037 0.000 1.139 128 F HN 0.254 nan 8.300 nan 0.000 0.479 129 P HA 0.241 nan 4.420 nan 0.000 0.278 129 P C -0.859 176.542 177.300 0.168 0.000 1.238 129 P CA -0.253 62.955 63.100 0.180 0.000 0.794 129 P CB 1.570 33.358 31.700 0.147 0.000 0.955 130 L N 2.258 123.582 121.223 0.168 0.000 2.417 130 L HA 0.377 4.721 4.340 0.007 0.000 0.258 130 L C 0.901 177.828 176.870 0.095 0.000 1.088 130 L CA -0.847 54.069 54.840 0.127 0.000 0.975 130 L CB 0.406 42.551 42.059 0.142 0.000 1.341 130 L HN 0.397 nan 8.230 nan 0.000 0.431 131 A N 4.944 127.808 122.820 0.074 0.000 2.524 131 A HA 0.338 4.662 4.320 0.007 0.000 0.250 131 A C -2.085 175.508 177.584 0.016 0.000 1.078 131 A CA -0.781 51.285 52.037 0.049 0.000 0.761 131 A CB -0.456 18.573 19.000 0.047 0.000 1.012 131 A HN 0.345 nan 8.150 nan 0.000 0.500 132 P HA 0.220 nan 4.420 nan 0.000 0.276 132 P C -0.199 177.091 177.300 -0.017 0.000 1.230 132 P CA 0.176 63.253 63.100 -0.039 0.000 0.776 132 P CB 1.203 32.846 31.700 -0.095 0.000 0.888 133 S N 0.789 116.481 115.700 -0.014 0.000 2.880 133 S HA 0.324 4.798 4.470 0.007 0.000 0.308 133 S C 1.054 175.649 174.600 -0.008 0.000 1.195 133 S CA -0.040 58.157 58.200 -0.006 0.000 0.866 133 S CB 0.396 63.596 63.200 0.000 0.000 1.254 133 S HN 0.363 nan 8.310 nan 0.000 0.571 134 S N 0.097 115.795 115.700 -0.004 0.000 2.561 134 S HA 0.105 4.579 4.470 0.007 0.000 0.225 134 S C 1.036 175.633 174.600 -0.005 0.000 0.977 134 S CA 0.097 58.294 58.200 -0.004 0.000 0.926 134 S CB -0.401 62.798 63.200 -0.002 0.000 0.769 134 S HN 0.542 nan 8.310 nan 0.000 0.533 135 K N 1.385 121.782 120.400 -0.005 0.000 2.356 135 K HA 0.305 4.629 4.320 0.007 0.000 0.195 135 K C 1.282 177.879 176.600 -0.005 0.000 1.037 135 K CA 0.424 56.709 56.287 -0.004 0.000 1.014 135 K CB -0.162 32.336 32.500 -0.003 0.000 0.815 135 K HN 0.392 nan 8.250 nan 0.000 0.507 136 S N 0.476 116.171 115.700 -0.008 0.000 2.556 136 S HA 0.015 4.489 4.470 0.007 0.000 0.216 136 S C 0.818 175.407 174.600 -0.017 0.000 0.970 136 S CA -0.030 58.163 58.200 -0.012 0.000 0.912 136 S CB 0.394 63.583 63.200 -0.019 0.000 0.790 136 S HN 0.253 nan 8.310 nan 0.000 0.504 137 T N 0.227 114.773 114.554 -0.014 0.000 2.943 137 T HA 0.666 5.020 4.350 0.007 0.000 0.284 137 T C 0.192 174.887 174.700 -0.008 0.000 1.015 137 T CA -0.271 61.821 62.100 -0.014 0.000 1.042 137 T CB 1.741 70.602 68.868 -0.012 0.000 1.055 137 T HN 0.109 nan 8.240 nan 0.000 0.500 138 S N 0.947 116.643 115.700 -0.007 0.000 4.143 138 S HA 0.504 4.978 4.470 0.007 0.000 0.215 138 S C 0.973 175.571 174.600 -0.002 0.000 1.163 138 S CA 0.284 58.482 58.200 -0.003 0.000 1.458 138 S CB -0.265 62.934 63.200 -0.001 0.000 1.636 138 S HN 0.966 nan 8.310 nan 0.000 0.716 139 G N 0.500 109.300 108.800 -0.001 0.000 3.263 139 G HA2 0.428 4.393 3.960 0.007 0.000 0.246 139 G HA3 0.428 4.393 3.960 0.007 0.000 0.246 139 G C 1.048 175.948 174.900 -0.001 0.000 0.982 139 G CA 0.502 45.602 45.100 -0.000 0.000 1.897 139 G HN 1.670 nan 8.290 nan 0.000 0.624 140 G N -0.150 108.649 108.800 -0.002 0.000 2.159 140 G HA2 -0.265 3.700 3.960 0.007 0.000 0.256 140 G HA3 -0.265 3.700 3.960 0.007 0.000 0.256 140 G C 0.402 175.299 174.900 -0.005 0.000 0.977 140 G CA 0.416 45.514 45.100 -0.002 0.000 0.652 140 G HN 0.780 nan 8.290 nan 0.000 0.531 141 T N 1.091 115.640 114.554 -0.007 0.000 2.771 141 T HA 0.721 5.075 4.350 0.007 0.000 0.281 141 T C 0.408 175.095 174.700 -0.023 0.000 0.982 141 T CA 0.470 62.562 62.100 -0.013 0.000 0.978 141 T CB 1.728 70.592 68.868 -0.007 0.000 0.930 141 T HN 1.230 nan 8.240 nan 0.000 0.447 142 A N 2.562 125.358 122.820 -0.039 0.000 2.295 142 A HA 0.910 5.234 4.320 0.007 0.000 0.318 142 A C -0.117 177.418 177.584 -0.081 0.000 1.134 142 A CA -0.773 51.230 52.037 -0.057 0.000 0.827 142 A CB 0.712 19.668 19.000 -0.073 0.000 1.136 142 A HN 1.034 nan 8.150 nan 0.000 0.493 143 A N 0.866 123.638 122.820 -0.080 0.000 2.414 143 A HA 0.781 5.105 4.320 0.007 0.000 0.306 143 A C -0.904 176.619 177.584 -0.101 0.000 1.054 143 A CA -0.444 51.543 52.037 -0.084 0.000 0.724 143 A CB 0.927 19.913 19.000 -0.025 0.000 1.267 143 A HN 2.036 nan 8.150 nan 0.000 0.418 144 L N -0.750 120.389 121.223 -0.140 0.000 2.568 144 L HA 1.076 5.420 4.340 0.007 0.000 0.257 144 L C -0.026 176.822 176.870 -0.036 0.000 1.024 144 L CA 0.123 54.905 54.840 -0.098 0.000 0.854 144 L CB 1.369 43.305 42.059 -0.205 0.000 1.460 144 L HN 1.487 nan 8.230 nan 0.000 0.409 145 G N -1.186 107.719 108.800 0.175 0.000 2.500 145 G HA2 0.616 4.580 3.960 0.007 0.000 0.299 145 G HA3 0.616 4.580 3.960 0.007 0.000 0.299 145 G C -1.898 173.294 174.900 0.487 0.000 1.242 145 G CA -0.143 45.222 45.100 0.442 0.000 0.859 145 G HN 0.853 nan 8.290 nan 0.000 0.481 146 c N -0.972 117.872 118.600 0.406 0.000 2.994 146 c HA 0.767 5.341 4.570 0.007 0.000 0.305 146 c C -0.981 173.223 174.090 0.189 0.000 1.251 146 c CA -0.552 55.903 56.329 0.209 0.000 1.478 146 c CB 1.177 43.699 42.510 0.021 0.000 1.922 146 c HN 0.855 nan 8.230 nan 0.000 0.472 147 L N 2.763 124.081 121.223 0.160 0.000 2.305 147 L HA 0.777 5.121 4.340 0.007 0.000 0.284 147 L C -0.833 176.089 176.870 0.086 0.000 1.013 147 L CA 0.033 54.975 54.840 0.171 0.000 0.819 147 L CB 1.435 43.646 42.059 0.253 0.000 1.227 147 L HN 0.499 nan 8.230 nan 0.000 0.417 148 V N 5.739 125.711 119.914 0.097 0.000 2.277 148 V HA 0.426 4.550 4.120 0.007 0.000 0.269 148 V C 0.195 176.394 176.094 0.176 0.000 1.036 148 V CA -0.578 61.755 62.300 0.055 0.000 0.821 148 V CB 0.615 32.454 31.823 0.026 0.000 1.052 148 V HN 0.745 nan 8.190 nan 0.000 0.462 149 K N 2.371 122.837 120.400 0.111 0.000 2.123 149 K HA 0.367 4.691 4.320 0.007 0.000 0.248 149 K C -0.373 176.319 176.600 0.154 0.000 0.969 149 K CA -0.684 55.700 56.287 0.162 0.000 0.882 149 K CB 0.908 33.542 32.500 0.224 0.000 1.080 149 K HN 0.677 nan 8.250 nan 0.000 0.441 150 D N 2.258 122.715 120.400 0.095 0.000 2.980 150 D HA -0.247 4.397 4.640 0.007 0.000 0.218 150 D C -1.012 175.348 176.300 0.101 0.000 1.225 150 D CA 1.257 55.287 54.000 0.050 0.000 0.804 150 D CB -1.228 39.614 40.800 0.069 0.000 0.906 150 D HN 0.441 nan 8.370 nan 0.000 0.396 151 Y N -1.121 119.220 120.300 0.068 0.000 2.605 151 Y HA 0.798 5.352 4.550 0.007 0.000 0.343 151 Y C -1.332 174.735 175.900 0.278 0.000 1.036 151 Y CA -1.935 56.178 58.100 0.020 0.000 1.065 151 Y CB 1.612 39.882 38.460 -0.318 0.000 1.288 151 Y HN -0.004 nan 8.280 nan 0.000 0.481 152 F N 3.774 123.914 119.950 0.316 0.000 2.635 152 F HA 0.727 5.258 4.527 0.007 0.000 0.314 152 F C -3.123 172.938 175.800 0.435 0.000 1.119 152 F CA -1.912 56.309 58.000 0.367 0.000 1.000 152 F CB 2.508 41.639 39.000 0.218 0.000 1.278 152 F HN 0.480 nan 8.300 nan 0.000 0.446 153 P HA 0.271 nan 4.420 nan 0.000 0.346 153 P C -1.189 176.020 177.300 -0.152 0.000 1.263 153 P CA -0.326 62.304 63.100 -0.782 0.000 0.777 153 P CB 1.303 32.276 31.700 -1.211 0.000 1.541 154 Q N -0.013 119.552 119.800 -0.393 0.000 2.454 154 Q HA 0.306 4.650 4.340 0.007 0.000 0.247 154 Q C -1.770 174.167 176.000 -0.105 0.000 1.028 154 Q CA -0.721 54.947 55.803 -0.225 0.000 0.910 154 Q CB -0.261 28.282 28.738 -0.325 0.000 1.276 154 Q HN 0.432 nan 8.270 nan 0.000 0.489 155 P HA 0.463 nan 4.420 nan 0.000 0.293 155 P C -1.210 176.076 177.300 -0.023 0.000 1.303 155 P CA -0.715 62.366 63.100 -0.032 0.000 0.972 155 P CB 1.849 33.521 31.700 -0.047 0.000 1.377 156 V N 0.384 120.239 119.914 -0.099 0.000 2.588 156 V HA 0.442 4.566 4.120 0.007 0.000 0.304 156 V C 0.295 176.324 176.094 -0.107 0.000 1.042 156 V CA -0.356 61.827 62.300 -0.194 0.000 0.877 156 V CB 1.843 33.353 31.823 -0.521 0.000 0.996 156 V HN 0.836 nan 8.190 nan 0.000 0.425 157 T N 2.937 117.436 114.554 -0.092 0.000 2.829 157 T HA 0.804 5.158 4.350 0.007 0.000 0.282 157 T C -0.835 173.818 174.700 -0.080 0.000 0.990 157 T CA -0.540 61.523 62.100 -0.063 0.000 1.028 157 T CB 1.534 70.372 68.868 -0.050 0.000 0.951 157 T HN 0.358 nan 8.240 nan 0.000 0.460 158 V N 3.532 123.411 119.914 -0.058 0.000 2.709 158 V HA 0.820 4.944 4.120 0.007 0.000 0.308 158 V C -0.086 175.967 176.094 -0.067 0.000 1.062 158 V CA -0.713 61.533 62.300 -0.091 0.000 0.901 158 V CB 1.928 33.714 31.823 -0.061 0.000 1.003 158 V HN 1.308 nan 8.190 nan 0.000 0.425 159 S N 2.511 118.123 115.700 -0.148 0.000 2.618 159 S HA 0.806 5.280 4.470 0.007 0.000 0.277 159 S C -1.972 172.501 174.600 -0.212 0.000 1.138 159 S CA -0.816 57.348 58.200 -0.060 0.000 0.844 159 S CB 1.836 65.022 63.200 -0.023 0.000 1.127 159 S HN 0.512 nan 8.310 nan 0.000 0.474 160 W N 1.080 122.388 121.300 0.013 0.000 2.587 160 W HA 0.566 5.229 4.660 0.005 0.000 0.324 160 W C -0.134 176.392 176.519 0.012 0.000 1.040 160 W CA -0.143 57.219 57.345 0.028 0.000 1.222 160 W CB 0.913 30.403 29.460 0.050 0.000 1.381 160 W HN 0.875 nan 8.180 nan 0.000 0.483 161 N N 1.795 120.604 118.700 0.183 0.000 2.725 161 N HA -0.241 4.503 4.740 0.007 0.000 0.251 161 N C 0.277 175.817 175.510 0.050 0.000 1.031 161 N CA 1.535 54.644 53.050 0.098 0.000 0.720 161 N CB -1.748 36.798 38.487 0.098 0.000 0.930 161 N HN 0.515 nan 8.380 nan 0.000 0.543 162 S N -2.998 112.714 115.700 0.020 0.000 3.402 162 S HA -0.176 4.298 4.470 0.007 0.000 0.329 162 S C 1.445 176.057 174.600 0.019 0.000 1.194 162 S CA 1.937 60.139 58.200 0.004 0.000 0.951 162 S CB -1.423 61.776 63.200 -0.002 0.000 0.975 162 S HN 1.651 nan 8.310 nan 0.000 0.574 163 G N -0.487 108.341 108.800 0.046 0.000 2.259 163 G HA2 -0.068 3.897 3.960 0.007 0.000 0.217 163 G HA3 -0.068 3.897 3.960 0.007 0.000 0.217 163 G C 0.826 175.758 174.900 0.052 0.000 1.001 163 G CA 0.761 45.890 45.100 0.049 0.000 0.627 163 G HN 1.624 nan 8.290 nan 0.000 0.501 164 A N -0.308 122.540 122.820 0.048 0.000 2.172 164 A HA 0.511 4.835 4.320 0.007 0.000 0.216 164 A C 1.121 178.730 177.584 0.042 0.000 1.154 164 A CA 1.429 53.487 52.037 0.034 0.000 0.701 164 A CB 0.015 19.026 19.000 0.018 0.000 0.789 164 A HN 1.071 nan 8.150 nan 0.000 0.465 165 L N 0.533 121.807 121.223 0.085 0.000 2.343 165 L HA 0.405 4.750 4.340 0.007 0.000 0.278 165 L C 0.580 177.501 176.870 0.086 0.000 0.996 165 L CA 0.507 55.397 54.840 0.083 0.000 0.831 165 L CB 1.918 44.059 42.059 0.138 0.000 1.232 165 L HN 0.363 nan 8.230 nan 0.000 0.413 166 T N -1.487 113.079 114.554 0.020 0.000 3.028 166 T HA 0.075 4.430 4.350 0.007 0.000 0.262 166 T C 0.716 175.377 174.700 -0.066 0.000 0.916 166 T CA -0.058 62.039 62.100 -0.003 0.000 0.873 166 T CB 0.259 69.130 68.868 0.006 0.000 1.232 166 T HN 0.384 nan 8.240 nan 0.000 0.529 167 S N 0.810 116.469 115.700 -0.068 0.000 2.548 167 S HA 0.481 4.955 4.470 0.007 0.000 0.277 167 S C 1.600 176.113 174.600 -0.144 0.000 1.315 167 S CA 0.759 58.904 58.200 -0.091 0.000 1.050 167 S CB -0.119 63.047 63.200 -0.057 0.000 0.918 167 S HN 1.420 nan 8.310 nan 0.000 0.497 168 G N 2.809 111.496 108.800 -0.189 0.000 2.168 168 G HA2 -0.217 3.748 3.960 0.007 0.000 0.263 168 G HA3 -0.217 3.748 3.960 0.007 0.000 0.263 168 G C 0.105 174.773 174.900 -0.387 0.000 0.977 168 G CA 0.274 45.229 45.100 -0.242 0.000 0.659 168 G HN 0.903 nan 8.290 nan 0.000 0.533 169 V N 1.977 121.650 119.914 -0.402 0.000 2.546 169 V HA 0.543 4.667 4.120 0.007 0.000 0.284 169 V C 0.171 175.956 176.094 -0.516 0.000 1.050 169 V CA -0.535 61.535 62.300 -0.383 0.000 0.981 169 V CB 1.467 33.169 31.823 -0.202 0.000 0.990 169 V HN 0.362 nan 8.190 nan 0.000 0.474 170 H N 2.168 121.162 119.070 -0.125 0.000 2.906 170 H HA 0.353 4.913 4.556 0.007 0.000 0.324 170 H C -0.608 174.567 175.328 -0.256 0.000 0.973 170 H CA -0.429 55.458 56.048 -0.269 0.000 1.321 170 H CB 1.890 31.416 29.762 -0.394 0.000 1.535 170 H HN 0.524 nan 8.280 nan 0.000 0.518 171 T N 5.361 119.851 114.554 -0.106 0.000 2.853 171 T HA 0.246 4.601 4.350 0.007 0.000 0.317 171 T C 0.466 175.123 174.700 -0.072 0.000 1.059 171 T CA -0.520 61.587 62.100 0.012 0.000 0.954 171 T CB -0.336 68.584 68.868 0.087 0.000 0.994 171 T HN 0.182 nan 8.240 nan 0.000 0.479 172 F N 3.498 123.534 119.950 0.143 0.000 2.545 172 F HA 0.271 4.801 4.527 0.006 0.000 0.348 172 F C -1.539 174.326 175.800 0.107 0.000 1.163 172 F CA -1.838 56.230 58.000 0.112 0.000 1.331 172 F CB -0.202 38.858 39.000 0.100 0.000 1.138 172 F HN 0.311 nan 8.300 nan 0.000 0.602 173 P HA 0.180 nan 4.420 nan 0.000 0.271 173 P C -0.893 176.540 177.300 0.223 0.000 1.216 173 P CA -0.247 62.972 63.100 0.198 0.000 0.776 173 P CB 0.609 32.408 31.700 0.164 0.000 0.881 174 A N 2.725 125.669 122.820 0.207 0.000 2.466 174 A HA 0.347 4.671 4.320 0.007 0.000 0.238 174 A C -0.244 177.480 177.584 0.232 0.000 1.074 174 A CA 0.178 52.363 52.037 0.246 0.000 0.774 174 A CB 0.055 19.214 19.000 0.265 0.000 1.015 174 A HN 0.391 nan 8.150 nan 0.000 0.498 175 V N 2.495 122.539 119.914 0.216 0.000 2.577 175 V HA 0.283 4.408 4.120 0.007 0.000 0.303 175 V C -0.586 175.552 176.094 0.073 0.000 1.042 175 V CA -0.555 61.830 62.300 0.142 0.000 0.872 175 V CB 1.565 33.435 31.823 0.078 0.000 0.998 175 V HN 0.848 nan 8.190 nan 0.000 0.423 176 L N 5.488 126.703 121.223 -0.013 0.000 2.361 176 L HA 0.369 4.713 4.340 0.007 0.000 0.278 176 L C 0.430 177.182 176.870 -0.196 0.000 1.113 176 L CA 0.737 55.392 54.840 -0.309 0.000 0.849 176 L CB 0.732 42.565 42.059 -0.377 0.000 1.155 176 L HN 0.712 nan 8.230 nan 0.000 0.452 177 Q N 1.914 121.586 119.800 -0.213 0.000 2.396 177 Q HA 0.167 4.511 4.340 0.007 0.000 0.221 177 Q C 1.348 177.270 176.000 -0.130 0.000 1.025 177 Q CA 0.408 56.133 55.803 -0.131 0.000 0.946 177 Q CB 0.899 29.574 28.738 -0.105 0.000 1.224 177 Q HN 0.843 nan 8.270 nan 0.000 0.539 178 S N -0.619 115.029 115.700 -0.088 0.000 2.423 178 S HA -0.189 4.285 4.470 0.007 0.000 0.231 178 S C 1.850 176.396 174.600 -0.090 0.000 1.014 178 S CA 1.230 59.383 58.200 -0.079 0.000 0.965 178 S CB -0.425 62.742 63.200 -0.055 0.000 0.785 178 S HN 0.686 nan 8.310 nan 0.000 0.495 179 S N 1.163 116.808 115.700 -0.091 0.000 2.440 179 S HA 0.216 4.690 4.470 0.007 0.000 0.238 179 S C 1.801 176.324 174.600 -0.129 0.000 1.010 179 S CA 1.069 59.214 58.200 -0.091 0.000 0.972 179 S CB -1.068 62.088 63.200 -0.074 0.000 0.774 179 S HN 1.605 nan 8.310 nan 0.000 0.501 180 G N 0.107 108.804 108.800 -0.170 0.000 2.179 180 G HA2 -0.165 3.800 3.960 0.007 0.000 0.220 180 G HA3 -0.165 3.800 3.960 0.007 0.000 0.220 180 G C -0.124 174.609 174.900 -0.279 0.000 0.990 180 G CA 0.057 45.020 45.100 -0.228 0.000 0.646 180 G HN 0.543 nan 8.290 nan 0.000 0.517 181 L N -0.125 120.958 121.223 -0.235 0.000 2.334 181 L HA 0.749 5.093 4.340 0.007 0.000 0.270 181 L C 0.443 177.089 176.870 -0.372 0.000 1.018 181 L CA -1.607 53.114 54.840 -0.197 0.000 0.811 181 L CB 0.894 42.899 42.059 -0.091 0.000 1.271 181 L HN 0.053 nan 8.230 nan 0.000 0.443 182 Y N -0.076 120.000 120.300 -0.373 0.000 2.354 182 Y HA 0.532 5.087 4.550 0.007 0.000 0.322 182 Y C 0.517 176.065 175.900 -0.587 0.000 1.253 182 Y CA -0.076 57.689 58.100 -0.560 0.000 1.272 182 Y CB 1.840 39.758 38.460 -0.904 0.000 1.255 182 Y HN 0.497 nan 8.280 nan 0.000 0.500 183 S N 1.766 117.426 115.700 -0.067 0.000 2.537 183 S HA 0.788 5.262 4.470 0.007 0.000 0.271 183 S C -1.993 172.733 174.600 0.211 0.000 1.148 183 S CA -0.645 57.619 58.200 0.107 0.000 0.868 183 S CB 0.682 63.922 63.200 0.067 0.000 1.115 183 S HN 0.635 nan 8.310 nan 0.000 0.461 184 L N 0.639 122.021 121.223 0.266 0.000 2.671 184 L HA 0.947 5.291 4.340 0.007 0.000 0.259 184 L C -0.922 176.086 176.870 0.231 0.000 1.021 184 L CA -0.432 54.559 54.840 0.251 0.000 0.871 184 L CB 1.453 43.684 42.059 0.287 0.000 1.472 184 L HN 0.438 nan 8.230 nan 0.000 0.410 185 S N 0.132 115.999 115.700 0.279 0.000 2.536 185 S HA 0.814 5.288 4.470 0.007 0.000 0.287 185 S C -1.165 173.700 174.600 0.442 0.000 1.101 185 S CA -0.529 57.852 58.200 0.302 0.000 0.950 185 S CB 1.727 65.061 63.200 0.223 0.000 1.056 185 S HN 0.898 nan 8.310 nan 0.000 0.481 186 S N 2.170 118.107 115.700 0.394 0.000 2.519 186 S HA 0.806 5.280 4.470 0.007 0.000 0.309 186 S C -0.573 174.350 174.600 0.538 0.000 1.100 186 S CA -0.545 57.932 58.200 0.460 0.000 1.059 186 S CB 0.504 63.981 63.200 0.463 0.000 1.008 186 S HN 0.772 nan 8.310 nan 0.000 0.478 187 V N 2.283 122.429 119.914 0.388 0.000 3.158 187 V HA 1.021 5.145 4.120 0.007 0.000 0.311 187 V C -0.750 175.286 176.094 -0.098 0.000 1.181 187 V CA -0.692 61.726 62.300 0.196 0.000 1.054 187 V CB 1.476 33.456 31.823 0.261 0.000 1.085 187 V HN 0.940 nan 8.190 nan 0.000 0.446 188 V N 1.170 120.932 119.914 -0.254 0.000 2.924 188 V HA 0.777 4.901 4.120 0.007 0.000 0.300 188 V C -0.332 175.624 176.094 -0.230 0.000 1.227 188 V CA 0.631 62.723 62.300 -0.346 0.000 0.954 188 V CB 2.259 33.679 31.823 -0.672 0.000 1.055 188 V HN 1.696 nan 8.190 nan 0.000 0.429 189 T N 3.411 117.880 114.554 -0.142 0.000 2.929 189 T HA 0.901 5.255 4.350 0.007 0.000 0.284 189 T C -0.342 174.299 174.700 -0.098 0.000 1.014 189 T CA -0.093 61.951 62.100 -0.094 0.000 1.051 189 T CB 1.565 70.420 68.868 -0.022 0.000 1.028 189 T HN 1.983 nan 8.240 nan 0.000 0.485 190 V N -2.054 117.812 119.914 -0.081 0.000 3.120 190 V HA 0.717 4.841 4.120 0.007 0.000 0.303 190 V C -3.362 172.716 176.094 -0.026 0.000 1.238 190 V CA -2.961 59.314 62.300 -0.042 0.000 1.008 190 V CB 1.427 33.236 31.823 -0.023 0.000 1.064 190 V HN 0.698 nan 8.190 nan 0.000 0.434 191 P HA 0.291 nan 4.420 nan 0.000 0.268 191 P C 0.885 178.185 177.300 -0.001 0.000 1.205 191 P CA 0.345 63.444 63.100 -0.002 0.000 0.771 191 P CB 1.019 32.722 31.700 0.006 0.000 0.858 192 S N 1.332 117.029 115.700 -0.005 0.000 2.365 192 S HA -0.167 4.307 4.470 0.007 0.000 0.225 192 S C 1.736 176.340 174.600 0.008 0.000 1.039 192 S CA 1.873 60.070 58.200 -0.005 0.000 1.033 192 S CB -0.851 62.346 63.200 -0.004 0.000 0.887 192 S HN 0.511 nan 8.310 nan 0.000 0.447 193 S N 1.427 117.134 115.700 0.011 0.000 2.528 193 S HA -0.006 4.468 4.470 0.007 0.000 0.244 193 S C 1.403 176.019 174.600 0.027 0.000 0.982 193 S CA 0.374 58.584 58.200 0.016 0.000 0.953 193 S CB -0.217 62.991 63.200 0.013 0.000 0.754 193 S HN 0.428 nan 8.310 nan 0.000 0.529 194 S N 0.264 115.986 115.700 0.035 0.000 2.354 194 S HA 0.493 4.967 4.470 0.007 0.000 0.209 194 S C 0.225 174.874 174.600 0.081 0.000 1.248 194 S CA -0.658 57.579 58.200 0.061 0.000 1.211 194 S CB -0.220 63.027 63.200 0.079 0.000 0.896 194 S HN 0.374 nan 8.310 nan 0.000 0.447 195 L N 1.040 122.352 121.223 0.149 0.000 3.010 195 L HA -0.181 4.163 4.340 0.007 0.000 0.571 195 L C 0.961 177.922 176.870 0.152 0.000 1.001 195 L CA 0.225 55.170 54.840 0.175 0.000 1.301 195 L CB -1.426 40.667 42.059 0.057 0.000 1.494 195 L HN 1.102 nan 8.230 nan 0.000 0.722 196 G N 1.409 110.329 108.800 0.200 0.000 2.258 196 G HA2 -0.326 3.638 3.960 0.007 0.000 0.233 196 G HA3 -0.326 3.638 3.960 0.007 0.000 0.233 196 G C 0.632 175.572 174.900 0.067 0.000 1.006 196 G CA 0.683 45.851 45.100 0.112 0.000 0.620 196 G HN 0.659 nan 8.290 nan 0.000 0.511 197 T N 0.152 114.750 114.554 0.073 0.000 3.163 197 T HA 0.378 4.732 4.350 0.007 0.000 0.260 197 T C 0.551 175.239 174.700 -0.019 0.000 1.156 197 T CA 2.169 64.287 62.100 0.031 0.000 1.072 197 T CB -0.207 68.686 68.868 0.041 0.000 0.937 197 T HN 0.880 nan 8.240 nan 0.000 0.528 198 Q N 0.102 119.870 119.800 -0.054 0.000 2.848 198 Q HA 0.241 4.585 4.340 0.007 0.000 0.288 198 Q C -1.487 174.322 176.000 -0.318 0.000 0.907 198 Q CA -0.715 54.965 55.803 -0.204 0.000 0.792 198 Q CB 0.740 29.291 28.738 -0.312 0.000 1.534 198 Q HN 0.306 nan 8.270 nan 0.000 0.419 199 T N -0.778 113.586 114.554 -0.318 0.000 2.943 199 T HA 0.703 5.057 4.350 0.007 0.000 0.284 199 T C -0.895 173.558 174.700 -0.411 0.000 1.015 199 T CA -0.306 61.676 62.100 -0.195 0.000 1.042 199 T CB 0.651 69.501 68.868 -0.030 0.000 1.055 199 T HN 0.406 nan 8.240 nan 0.000 0.500 200 Y N 0.319 120.705 120.300 0.144 0.000 2.338 200 Y HA 0.658 5.210 4.550 0.005 0.000 0.333 200 Y C -0.219 175.867 175.900 0.310 0.000 0.968 200 Y CA -1.208 57.055 58.100 0.270 0.000 1.123 200 Y CB 1.509 40.128 38.460 0.265 0.000 1.165 200 Y HN 0.542 nan 8.280 nan 0.000 0.452 201 I N 3.894 124.700 120.570 0.392 0.000 2.499 201 I HA 0.381 4.555 4.170 0.007 0.000 0.288 201 I C -0.549 175.459 176.117 -0.182 0.000 1.048 201 I CA -0.889 60.480 61.300 0.114 0.000 1.062 201 I CB 1.422 39.448 38.000 0.042 0.000 1.238 201 I HN 0.697 nan 8.210 nan 0.000 0.426 202 c N 2.800 121.063 118.600 -0.561 0.000 2.401 202 c HA 0.609 5.183 4.570 0.007 0.000 0.365 202 c C -0.121 173.686 174.090 -0.471 0.000 1.250 202 c CA -0.765 54.975 56.329 -0.982 0.000 2.131 202 c CB -0.154 41.633 42.510 -1.204 0.000 2.445 202 c HN 0.795 nan 8.230 nan 0.000 0.550 203 N N 1.226 119.681 118.700 -0.409 0.000 2.476 203 N HA 0.556 5.300 4.740 0.007 0.000 0.257 203 N C -1.195 174.187 175.510 -0.213 0.000 0.970 203 N CA -0.464 52.447 53.050 -0.232 0.000 0.938 203 N CB 1.777 40.169 38.487 -0.157 0.000 1.144 203 N HN 0.631 nan 8.380 nan 0.000 0.500 204 V N 2.139 121.946 119.914 -0.179 0.000 2.357 204 V HA 0.344 4.468 4.120 0.007 0.000 0.284 204 V C -0.206 175.816 176.094 -0.119 0.000 1.018 204 V CA -0.822 61.382 62.300 -0.160 0.000 0.841 204 V CB 0.947 32.666 31.823 -0.174 0.000 0.991 204 V HN 0.729 nan 8.190 nan 0.000 0.437 205 N N 2.623 121.260 118.700 -0.105 0.000 2.392 205 N HA 0.460 5.205 4.740 0.007 0.000 0.283 205 N C -1.174 174.307 175.510 -0.049 0.000 1.003 205 N CA -0.565 52.441 53.050 -0.072 0.000 0.892 205 N CB 1.031 39.476 38.487 -0.069 0.000 1.193 205 N HN 0.839 nan 8.380 nan 0.000 0.487 206 H N 3.121 122.097 119.070 -0.156 0.000 2.488 206 H HA 0.264 4.824 4.556 0.007 0.000 0.237 206 H C 0.315 175.577 175.328 -0.109 0.000 1.395 206 H CA -0.444 55.498 56.048 -0.177 0.000 1.491 206 H CB 0.344 29.977 29.762 -0.216 0.000 1.567 206 H HN 0.569 nan 8.280 nan 0.000 0.508 207 K N 1.964 122.213 120.400 -0.251 0.000 2.107 207 K HA -0.151 4.173 4.320 0.007 0.000 0.211 207 K C -0.924 175.500 176.600 -0.294 0.000 1.049 207 K CA 1.933 58.084 56.287 -0.226 0.000 0.927 207 K CB -0.819 31.584 32.500 -0.162 0.000 0.714 207 K HN 0.457 nan 8.250 nan 0.000 0.452 208 P HA -0.140 nan 4.420 nan 0.000 0.219 208 P C 0.963 178.126 177.300 -0.229 0.000 1.146 208 P CA 1.479 64.359 63.100 -0.366 0.000 0.808 208 P CB 0.090 31.523 31.700 -0.444 0.000 0.779 209 S N -2.469 113.088 115.700 -0.238 0.000 2.602 209 S HA 0.202 4.676 4.470 0.007 0.000 0.240 209 S C 0.608 175.208 174.600 -0.001 0.000 0.992 209 S CA -0.220 57.984 58.200 0.006 0.000 0.971 209 S CB -1.203 62.132 63.200 0.226 0.000 0.855 209 S HN 0.030 nan 8.310 nan 0.000 0.481 210 N N 1.066 119.730 118.700 -0.059 0.000 2.725 210 N HA -0.164 4.580 4.740 0.007 0.000 0.251 210 N C -1.125 174.374 175.510 -0.017 0.000 1.031 210 N CA 1.171 54.197 53.050 -0.041 0.000 0.720 210 N CB -1.796 36.675 38.487 -0.027 0.000 0.930 210 N HN 0.514 nan 8.380 nan 0.000 0.543 211 T N 1.169 115.720 114.554 -0.005 0.000 2.771 211 T HA 0.456 4.811 4.350 0.007 0.000 0.281 211 T C -0.117 174.570 174.700 -0.022 0.000 0.982 211 T CA -0.472 61.631 62.100 0.006 0.000 0.978 211 T CB 1.470 70.368 68.868 0.049 0.000 0.930 211 T HN 0.281 nan 8.240 nan 0.000 0.447 212 K N 3.385 123.764 120.400 -0.035 0.000 2.690 212 K HA 0.561 4.885 4.320 0.007 0.000 0.243 212 K C -1.734 174.833 176.600 -0.055 0.000 0.982 212 K CA -0.500 55.758 56.287 -0.049 0.000 0.955 212 K CB 0.698 33.172 32.500 -0.044 0.000 1.185 212 K HN 0.380 nan 8.250 nan 0.000 0.467 213 V N 3.452 123.321 119.914 -0.074 0.000 2.656 213 V HA 0.533 4.658 4.120 0.007 0.000 0.307 213 V C -0.874 175.160 176.094 -0.099 0.000 1.051 213 V CA -0.897 61.356 62.300 -0.079 0.000 0.893 213 V CB 2.122 33.892 31.823 -0.089 0.000 0.999 213 V HN 0.692 nan 8.190 nan 0.000 0.426 214 D N 3.355 123.705 120.400 -0.084 0.000 2.278 214 D HA 0.519 5.163 4.640 0.007 0.000 0.245 214 D C -0.618 175.633 176.300 -0.081 0.000 1.052 214 D CA -0.606 53.337 54.000 -0.095 0.000 0.834 214 D CB 2.706 43.467 40.800 -0.066 0.000 1.194 214 D HN 0.381 nan 8.370 nan 0.000 0.481 215 K N 1.840 122.178 120.400 -0.103 0.000 2.579 215 K HA 0.192 4.517 4.320 0.007 0.000 0.250 215 K C -0.785 175.803 176.600 -0.020 0.000 0.952 215 K CA -0.663 55.588 56.287 -0.059 0.000 0.857 215 K CB 1.191 33.648 32.500 -0.072 0.000 1.123 215 K HN 0.129 nan 8.250 nan 0.000 0.433 216 K N 2.775 123.192 120.400 0.030 0.000 2.350 216 K HA 0.260 4.584 4.320 0.007 0.000 0.279 216 K C -0.916 175.760 176.600 0.127 0.000 1.027 216 K CA -0.390 55.950 56.287 0.089 0.000 0.969 216 K CB 0.658 33.204 32.500 0.077 0.000 0.954 216 K HN 0.362 nan 8.250 nan 0.000 0.474 217 V N 4.775 124.814 119.914 0.208 0.000 2.409 217 V HA 0.296 4.420 4.120 0.007 0.000 0.291 217 V C -0.577 175.629 176.094 0.188 0.000 1.020 217 V CA -0.613 61.810 62.300 0.206 0.000 0.848 217 V CB 1.374 33.371 31.823 0.289 0.000 0.990 217 V HN 0.848 nan 8.190 nan 0.000 0.430 218 E N 4.815 125.092 120.200 0.129 0.000 2.317 218 E HA 0.491 4.845 4.350 0.007 0.000 0.270 218 E C -2.666 173.976 176.600 0.068 0.000 0.885 218 E CA -2.039 54.425 56.400 0.107 0.000 0.760 218 E CB 2.508 32.268 29.700 0.100 0.000 1.227 218 E HN 0.433 nan 8.360 nan 0.000 0.434 219 P HA -0.094 nan 4.420 nan 0.000 0.269 219 P C -0.736 176.583 177.300 0.032 0.000 1.205 219 P CA 0.612 63.730 63.100 0.031 0.000 0.780 219 P CB 0.427 32.144 31.700 0.029 0.000 0.858 220 K N -1.181 119.232 120.400 0.023 0.000 3.499 220 K HA 0.508 4.832 4.320 0.007 0.000 0.407 220 K C -0.621 175.987 176.600 0.014 0.000 0.972 220 K CA -0.866 55.433 56.287 0.021 0.000 0.764 220 K CB -0.361 32.154 32.500 0.025 0.000 1.440 220 K HN 0.243 nan 8.250 nan 0.000 0.509 221 S N -1.172 114.535 115.700 0.012 0.000 3.245 221 S HA -0.255 4.219 4.470 0.007 0.000 0.631 221 S C 0.468 175.071 174.600 0.006 0.000 2.821 221 S CA 0.445 58.649 58.200 0.007 0.000 3.266 221 S CB -1.716 61.487 63.200 0.005 0.000 0.314 221 S HN 0.956 nan 8.310 nan 0.000 1.621 222 C N 0.000 119.302 119.300 0.003 0.000 2.653 222 C HA 0.000 4.464 4.460 0.007 0.000 0.325 222 C CA 0.000 59.020 59.018 0.002 0.000 1.963 222 C CB 0.000 27.740 27.740 0.001 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568