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 3d4r_1_B DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXKI PKIYVEGELN DGDRVAIEKD GNAIIFLEKD EEYSGNGKLL DATA SEQUENCE YQVIYDDLAK YXSLDTLKKD VLIQYPDKHT LTYLKAGTKL ISVPAEGYKV DATA SEQUENCE YPIXDFGFRV LKGYRLATLE SKKGDLRYVN SPVSGTVIFX NEIPSERANY DATA SEQUENCE VFYXLEE 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.598 176.600 -0.003 0.000 1.382 -6 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 -6 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 -5 N N -0.834 117.864 118.700 -0.003 0.000 2.531 -5 N HA 0.731 5.471 4.740 0.001 0.000 0.290 -5 N C 0.069 175.578 175.510 -0.002 0.000 1.257 -5 N CA -0.773 52.276 53.050 -0.003 0.000 0.863 -5 N CB 1.073 39.558 38.487 -0.004 0.000 1.320 -5 N HN 0.687 nan 8.380 nan 0.000 0.538 -4 L N 0.471 121.693 121.223 -0.001 0.000 2.461 -4 L HA 0.110 4.450 4.340 0.001 0.000 0.259 -4 L C 1.903 178.772 176.870 -0.001 0.000 1.248 -4 L CA 0.047 54.887 54.840 -0.000 0.000 0.823 -4 L CB -0.156 41.904 42.059 0.001 0.000 1.111 -4 L HN 0.684 nan 8.230 nan 0.000 0.516 -3 Y N -0.459 119.841 120.300 0.000 0.000 2.342 -3 Y HA 0.239 4.789 4.550 0.001 0.000 0.259 -3 Y C 1.689 177.590 175.900 0.001 0.000 1.049 -3 Y CA 0.539 58.639 58.100 -0.000 0.000 1.059 -3 Y CB -0.941 37.519 38.460 -0.000 0.000 1.026 -3 Y HN 0.850 nan 8.280 nan 0.000 0.473 -2 F N -1.193 118.761 119.950 0.005 0.000 3.023 -2 F HA 0.015 4.543 4.527 0.001 0.000 0.297 -2 F C 1.381 177.187 175.800 0.010 0.000 0.858 -2 F CA 1.616 59.622 58.000 0.010 0.000 1.222 -2 F CB -2.804 36.202 39.000 0.010 0.000 1.263 -2 F HN 1.712 nan 8.300 nan 0.000 0.565 -1 Q N -0.003 119.801 119.800 0.006 0.000 2.112 -1 Q HA 0.334 4.675 4.340 0.001 0.000 0.206 -1 Q C 3.047 179.050 176.000 0.005 0.000 0.987 -1 Q CA 2.593 58.396 55.803 0.001 0.000 0.858 -1 Q CB -1.056 27.679 28.738 -0.004 0.000 0.905 -1 Q HN 3.182 nan 8.270 nan 0.000 0.420 3 I N -1.281 119.143 120.570 -0.243 0.000 2.693 3 I HA 0.636 4.806 4.170 0.001 0.000 0.303 3 I C -2.352 173.416 176.117 -0.581 0.000 1.025 3 I CA -2.356 58.650 61.300 -0.490 0.000 1.086 3 I CB 1.738 39.394 38.000 -0.573 0.000 1.268 3 I HN 0.263 nan 8.210 nan 0.000 0.440 4 P HA 0.278 nan 4.420 nan 0.000 0.275 4 P C -1.337 175.643 177.300 -0.533 0.000 1.266 4 P CA -0.493 62.157 63.100 -0.750 0.000 0.793 4 P CB 0.590 31.526 31.700 -1.274 0.000 1.074 5 K N 0.558 120.798 120.400 -0.267 0.000 2.185 5 K HA 0.575 4.895 4.320 0.001 0.000 0.269 5 K C -0.323 176.235 176.600 -0.069 0.000 0.987 5 K CA -0.703 55.483 56.287 -0.168 0.000 0.865 5 K CB 1.372 33.820 32.500 -0.087 0.000 1.090 5 K HN 0.446 nan 8.250 nan 0.000 0.450 6 I N 3.005 123.510 120.570 -0.108 0.000 2.465 6 I HA 0.340 4.510 4.170 0.001 0.000 0.291 6 I C -1.588 174.440 176.117 -0.148 0.000 1.014 6 I CA -0.894 60.429 61.300 0.038 0.000 1.093 6 I CB 0.799 38.924 38.000 0.209 0.000 1.267 6 I HN 0.520 nan 8.210 nan 0.000 0.431 7 Y N 5.738 126.065 120.300 0.045 0.000 2.364 7 Y HA 0.639 5.189 4.550 0.001 0.000 0.340 7 Y C -0.375 175.492 175.900 -0.055 0.000 0.975 7 Y CA -0.860 57.241 58.100 0.001 0.000 1.089 7 Y CB 1.982 40.432 38.460 -0.015 0.000 1.192 7 Y HN 0.173 nan 8.280 nan 0.000 0.454 8 V N 2.374 122.307 119.914 0.031 0.000 2.656 8 V HA 0.241 4.361 4.120 0.001 0.000 0.307 8 V C -0.235 175.869 176.094 0.017 0.000 1.051 8 V CA -1.406 60.828 62.300 -0.110 0.000 0.893 8 V CB 1.910 33.412 31.823 -0.535 0.000 0.999 8 V HN 0.769 nan 8.190 nan 0.000 0.426 9 E N 2.609 122.819 120.200 0.018 0.000 2.417 9 E HA 0.290 4.641 4.350 0.001 0.000 0.261 9 E C 1.218 177.877 176.600 0.099 0.000 1.000 9 E CA 1.110 57.552 56.400 0.069 0.000 0.919 9 E CB 0.434 30.168 29.700 0.055 0.000 0.955 9 E HN 1.123 nan 8.360 nan 0.000 0.455 10 G N 4.356 113.267 108.800 0.185 0.000 2.179 10 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 10 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 10 G C 0.098 175.017 174.900 0.032 0.000 0.977 10 G CA 0.221 45.400 45.100 0.131 0.000 0.641 10 G HN 0.616 nan 8.290 nan 0.000 0.533 11 E N 0.670 120.901 120.200 0.052 0.000 2.148 11 E HA 0.269 4.619 4.350 0.001 0.000 0.308 11 E C 0.783 177.138 176.600 -0.409 0.000 1.278 11 E CA -0.541 55.819 56.400 -0.067 0.000 1.368 11 E CB 0.173 29.892 29.700 0.031 0.000 1.229 11 E HN 0.504 nan 8.360 nan 0.000 0.494 12 L N 3.639 124.472 121.223 -0.650 0.000 2.628 12 L HA -0.084 4.256 4.340 0.001 0.000 0.274 12 L C 0.008 176.560 176.870 -0.530 0.000 1.209 12 L CA 0.530 54.767 54.840 -1.005 0.000 0.930 12 L CB -0.295 41.452 42.059 -0.520 0.000 1.183 12 L HN 0.304 nan 8.230 nan 0.000 0.492 13 N N 1.269 119.681 118.700 -0.480 0.000 3.449 13 N HA 0.345 5.085 4.740 0.001 0.000 0.312 13 N C -1.055 174.455 175.510 -0.000 0.000 1.582 13 N CA -0.199 52.768 53.050 -0.139 0.000 0.850 13 N CB 0.263 38.716 38.487 -0.057 0.000 1.822 13 N HN 0.361 nan 8.380 nan 0.000 0.577 14 D N -2.081 118.345 120.400 0.043 0.000 2.525 14 D HA 0.346 4.986 4.640 0.001 0.000 0.229 14 D C 0.583 176.943 176.300 0.099 0.000 1.202 14 D CA -0.518 53.529 54.000 0.080 0.000 0.828 14 D CB -0.252 40.576 40.800 0.047 0.000 1.008 14 D HN 0.700 nan 8.370 nan 0.000 0.493 15 G N -0.583 108.298 108.800 0.135 0.000 2.537 15 G HA2 0.294 4.255 3.960 0.001 0.000 0.297 15 G HA3 0.294 4.255 3.960 0.001 0.000 0.297 15 G C -0.189 174.800 174.900 0.148 0.000 1.310 15 G CA -0.708 44.462 45.100 0.115 0.000 1.027 15 G HN -0.014 nan 8.290 nan 0.000 0.505 16 D N -0.296 120.182 120.400 0.129 0.000 2.400 16 D HA 0.317 4.957 4.640 0.001 0.000 0.238 16 D C 0.483 176.929 176.300 0.243 0.000 1.157 16 D CA 0.673 54.788 54.000 0.192 0.000 0.889 16 D CB 0.844 41.803 40.800 0.265 0.000 1.199 16 D HN 0.196 nan 8.370 nan 0.000 0.436 17 R N 0.056 120.633 120.500 0.128 0.000 2.750 17 R HA 0.692 5.032 4.340 0.001 0.000 0.281 17 R C -1.217 174.941 176.300 -0.238 0.000 0.972 17 R CA -1.019 55.014 56.100 -0.112 0.000 0.912 17 R CB 2.579 32.688 30.300 -0.318 0.000 1.187 17 R HN 0.193 nan 8.270 nan 0.000 0.464 18 V N 1.461 121.092 119.914 -0.471 0.000 2.638 18 V HA 0.762 4.882 4.120 0.001 0.000 0.306 18 V C -0.985 174.748 176.094 -0.602 0.000 1.052 18 V CA -0.486 61.396 62.300 -0.696 0.000 0.885 18 V CB 1.796 32.865 31.823 -1.256 0.000 0.999 18 V HN 0.932 nan 8.190 nan 0.000 0.424 19 A N 7.391 129.874 122.820 -0.563 0.000 2.306 19 A HA 0.836 5.157 4.320 0.001 0.000 0.314 19 A C -0.728 176.616 177.584 -0.400 0.000 1.164 19 A CA -0.578 51.146 52.037 -0.522 0.000 0.822 19 A CB 0.677 19.327 19.000 -0.585 0.000 1.130 19 A HN 0.672 nan 8.150 nan 0.000 0.496 20 I N 2.016 122.392 120.570 -0.324 0.000 2.389 20 I HA 0.419 4.589 4.170 0.001 0.000 0.288 20 I C 0.145 176.171 176.117 -0.151 0.000 0.999 20 I CA -0.015 61.100 61.300 -0.308 0.000 1.129 20 I CB 0.858 38.628 38.000 -0.384 0.000 1.288 20 I HN 0.811 nan 8.210 nan 0.000 0.444 21 E N 4.739 124.868 120.200 -0.118 0.000 2.404 21 E HA 0.449 4.799 4.350 0.001 0.000 0.264 21 E C -0.562 176.013 176.600 -0.042 0.000 0.946 21 E CA -1.032 55.344 56.400 -0.040 0.000 0.806 21 E CB 1.487 31.183 29.700 -0.006 0.000 1.334 21 E HN 0.254 nan 8.360 nan 0.000 0.429 22 K N 0.335 120.726 120.400 -0.015 0.000 3.311 22 K HA -0.300 4.020 4.320 0.001 0.000 0.270 22 K C -0.112 176.490 176.600 0.003 0.000 0.927 22 K CA 0.960 57.243 56.287 -0.006 0.000 0.706 22 K CB -2.477 30.017 32.500 -0.011 0.000 1.418 22 K HN 1.021 nan 8.250 nan 0.000 0.459 23 D N -1.793 118.616 120.400 0.015 0.000 2.911 23 D HA -0.169 4.472 4.640 0.001 0.000 0.227 23 D C 1.061 177.403 176.300 0.070 0.000 1.164 23 D CA 1.853 55.879 54.000 0.043 0.000 0.782 23 D CB -1.940 38.884 40.800 0.040 0.000 1.094 23 D HN 1.400 nan 8.370 nan 0.000 0.425 24 G N -1.260 107.554 108.800 0.023 0.000 2.179 24 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 24 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 24 G C 0.908 175.784 174.900 -0.040 0.000 0.990 24 G CA 0.801 45.907 45.100 0.011 0.000 0.646 24 G HN 0.932 nan 8.290 nan 0.000 0.517 25 N N 0.971 119.656 118.700 -0.026 0.000 2.398 25 N HA 0.449 5.190 4.740 0.001 0.000 0.188 25 N C 0.634 176.114 175.510 -0.050 0.000 1.122 25 N CA 1.099 54.135 53.050 -0.023 0.000 0.866 25 N CB 0.587 39.072 38.487 -0.004 0.000 0.970 25 N HN 1.049 nan 8.380 nan 0.000 0.462 26 A N 0.556 123.322 122.820 -0.090 0.000 2.402 26 A HA 0.666 4.986 4.320 0.001 0.000 0.291 26 A C -0.824 176.655 177.584 -0.175 0.000 1.051 26 A CA -0.540 51.439 52.037 -0.097 0.000 0.716 26 A CB 1.066 20.028 19.000 -0.063 0.000 1.223 26 A HN 0.066 nan 8.150 nan 0.000 0.425 27 I N 2.921 123.380 120.570 -0.186 0.000 2.418 27 I HA 0.442 4.612 4.170 0.001 0.000 0.287 27 I C -1.314 174.646 176.117 -0.261 0.000 1.008 27 I CA -0.555 60.563 61.300 -0.303 0.000 1.104 27 I CB 1.838 39.657 38.000 -0.303 0.000 1.264 27 I HN 0.471 nan 8.210 nan 0.000 0.438 28 I N 6.508 126.874 120.570 -0.340 0.000 2.439 28 I HA 0.306 4.476 4.170 0.001 0.000 0.283 28 I C -0.611 175.308 176.117 -0.330 0.000 1.023 28 I CA -0.135 61.038 61.300 -0.211 0.000 1.100 28 I CB 0.891 38.844 38.000 -0.079 0.000 1.238 28 I HN 0.232 nan 8.210 nan 0.000 0.445 29 F N 6.178 126.043 119.950 -0.141 0.000 2.472 29 F HA 0.371 4.899 4.527 0.001 0.000 0.364 29 F C 0.451 176.197 175.800 -0.089 0.000 1.090 29 F CA -0.089 57.819 58.000 -0.153 0.000 1.188 29 F CB 0.370 39.296 39.000 -0.123 0.000 1.105 29 F HN 0.214 nan 8.300 nan 0.000 0.536 30 L N 3.384 124.625 121.223 0.030 0.000 2.399 30 L HA 0.361 4.702 4.340 0.001 0.000 0.265 30 L C 0.430 177.340 176.870 0.067 0.000 1.089 30 L CA -1.087 53.773 54.840 0.033 0.000 0.802 30 L CB 0.639 42.684 42.059 -0.023 0.000 1.180 30 L HN 0.445 nan 8.230 nan 0.000 0.454 31 E N 1.009 121.245 120.200 0.060 0.000 2.371 31 E HA 0.104 4.454 4.350 0.001 0.000 0.257 31 E C 0.933 177.566 176.600 0.056 0.000 1.134 31 E CA 0.203 56.638 56.400 0.058 0.000 0.919 31 E CB 0.695 30.424 29.700 0.048 0.000 1.025 31 E HN 0.572 nan 8.360 nan 0.000 0.438 32 K N 2.217 122.650 120.400 0.055 0.000 2.013 32 K HA -0.223 4.098 4.320 0.001 0.000 0.225 32 K C 1.121 177.754 176.600 0.056 0.000 1.056 32 K CA 2.436 58.757 56.287 0.056 0.000 0.971 32 K CB -0.638 31.890 32.500 0.046 0.000 0.731 32 K HN 0.521 nan 8.250 nan 0.000 0.450 33 D N -0.082 120.348 120.400 0.050 0.000 2.424 33 D HA 0.073 4.713 4.640 0.001 0.000 0.220 33 D C -0.316 176.016 176.300 0.053 0.000 1.150 33 D CA -0.194 53.837 54.000 0.051 0.000 0.831 33 D CB 0.160 40.985 40.800 0.042 0.000 0.981 33 D HN 0.738 nan 8.370 nan 0.000 0.500 34 E N 2.010 122.244 120.200 0.056 0.000 2.415 34 E HA -0.053 4.297 4.350 0.001 0.000 0.260 34 E C -0.028 176.619 176.600 0.079 0.000 1.016 34 E CA -0.301 56.135 56.400 0.061 0.000 0.924 34 E CB 0.577 30.315 29.700 0.063 0.000 0.961 34 E HN -0.140 nan 8.360 nan 0.000 0.459 35 E N 4.347 124.589 120.200 0.070 0.000 2.351 35 E HA -0.088 4.262 4.350 0.001 0.000 0.266 35 E C -1.391 175.278 176.600 0.116 0.000 1.031 35 E CA -0.146 56.303 56.400 0.081 0.000 0.911 35 E CB 0.150 29.877 29.700 0.046 0.000 0.986 35 E HN 0.437 nan 8.360 nan 0.000 0.446 36 Y N 4.235 124.534 120.300 -0.001 0.000 2.650 36 Y HA 0.060 4.610 4.550 0.001 0.000 0.342 36 Y C 0.907 176.800 175.900 -0.012 0.000 1.110 36 Y CA 0.295 58.386 58.100 -0.016 0.000 1.438 36 Y CB 0.378 38.823 38.460 -0.026 0.000 1.181 36 Y HN 0.565 nan 8.280 nan 0.000 0.526 37 S N 2.661 118.136 115.700 -0.374 0.000 2.556 37 S HA 0.341 4.811 4.470 0.001 0.000 0.216 37 S C 0.863 175.130 174.600 -0.554 0.000 0.970 37 S CA -0.011 57.968 58.200 -0.369 0.000 0.912 37 S CB -0.103 62.995 63.200 -0.169 0.000 0.790 37 S HN 0.776 nan 8.310 nan 0.000 0.504 38 G N 2.107 110.230 108.800 -1.127 0.000 2.537 38 G HA2 0.412 4.372 3.960 0.001 0.000 0.297 38 G HA3 0.412 4.372 3.960 0.001 0.000 0.297 38 G C 0.278 174.853 174.900 -0.542 0.000 1.310 38 G CA -0.584 44.080 45.100 -0.726 0.000 1.027 38 G HN 0.395 nan 8.290 nan 0.000 0.505 39 N N -0.821 117.785 118.700 -0.156 0.000 2.214 39 N HA 0.209 4.950 4.740 0.001 0.000 0.214 39 N C 0.721 176.284 175.510 0.088 0.000 1.132 39 N CA 0.108 53.143 53.050 -0.025 0.000 0.856 39 N CB 0.655 39.125 38.487 -0.029 0.000 1.020 39 N HN 0.559 nan 8.380 nan 0.000 0.509 40 G N 0.051 108.983 108.800 0.220 0.000 2.702 40 G HA2 0.429 4.389 3.960 0.001 0.000 0.254 40 G HA3 0.429 4.389 3.960 0.001 0.000 0.254 40 G C -0.723 174.256 174.900 0.133 0.000 1.380 40 G CA -0.751 44.441 45.100 0.153 0.000 1.042 40 G HN 0.115 nan 8.290 nan 0.000 0.557 41 K N -0.566 119.836 120.400 0.003 0.000 2.144 41 K HA 0.467 4.787 4.320 0.001 0.000 0.270 41 K C -0.679 175.794 176.600 -0.212 0.000 1.005 41 K CA -0.168 56.089 56.287 -0.049 0.000 0.932 41 K CB 1.616 34.098 32.500 -0.030 0.000 1.021 41 K HN 0.133 nan 8.250 nan 0.000 0.462 42 L N 3.661 124.758 121.223 -0.210 0.000 2.296 42 L HA 0.347 4.687 4.340 0.001 0.000 0.286 42 L C -1.035 175.668 176.870 -0.278 0.000 1.023 42 L CA -1.013 53.592 54.840 -0.392 0.000 0.812 42 L CB 0.823 42.616 42.059 -0.443 0.000 1.223 42 L HN 0.283 nan 8.230 nan 0.000 0.421 43 L N 4.162 125.164 121.223 -0.367 0.000 2.313 43 L HA 0.458 4.798 4.340 0.001 0.000 0.283 43 L C -0.725 176.013 176.870 -0.221 0.000 1.013 43 L CA -0.174 54.573 54.840 -0.156 0.000 0.816 43 L CB 1.141 43.142 42.059 -0.097 0.000 1.236 43 L HN 0.242 nan 8.230 nan 0.000 0.419 44 Y N 1.214 121.554 120.300 0.068 0.000 2.387 44 Y HA 0.437 4.987 4.550 0.001 0.000 0.336 44 Y C 0.457 176.389 175.900 0.054 0.000 1.067 44 Y CA -0.625 57.526 58.100 0.086 0.000 1.114 44 Y CB 1.279 39.753 38.460 0.023 0.000 1.208 44 Y HN 0.503 nan 8.280 nan 0.000 0.458 45 Q N 2.825 122.688 119.800 0.104 0.000 2.313 45 Q HA 0.460 4.800 4.340 0.001 0.000 0.266 45 Q C -0.813 175.144 176.000 -0.072 0.000 0.989 45 Q CA -0.419 55.234 55.803 -0.250 0.000 0.890 45 Q CB 0.705 29.183 28.738 -0.432 0.000 1.200 45 Q HN 0.662 nan 8.270 nan 0.000 0.396 46 V N 1.179 121.042 119.914 -0.084 0.000 3.113 46 V HA 0.569 4.689 4.120 0.001 0.000 0.316 46 V C -0.006 176.107 176.094 0.031 0.000 1.125 46 V CA -1.192 61.116 62.300 0.013 0.000 1.026 46 V CB 1.306 33.167 31.823 0.064 0.000 1.080 46 V HN 0.774 nan 8.190 nan 0.000 0.444 47 I N 1.277 121.893 120.570 0.076 0.000 2.648 47 I HA 0.099 4.269 4.170 0.001 0.000 0.284 47 I C -0.354 175.870 176.117 0.179 0.000 1.153 47 I CA 0.033 61.390 61.300 0.094 0.000 1.426 47 I CB 0.356 38.400 38.000 0.074 0.000 1.381 47 I HN 0.785 nan 8.210 nan 0.000 0.571 48 Y N 7.109 127.433 120.300 0.041 0.000 2.594 48 Y HA 0.045 4.595 4.550 0.000 0.000 0.344 48 Y C 0.339 176.322 175.900 0.140 0.000 1.185 48 Y CA -0.328 57.822 58.100 0.084 0.000 1.565 48 Y CB -0.218 38.172 38.460 -0.116 0.000 1.415 48 Y HN 0.679 nan 8.280 nan 0.000 0.488 49 D N 0.970 121.452 120.400 0.137 0.000 3.206 49 D HA 0.166 4.806 4.640 0.001 0.000 0.267 49 D C -0.651 175.741 176.300 0.153 0.000 1.506 49 D CA 0.260 54.312 54.000 0.086 0.000 1.173 49 D CB 0.251 41.076 40.800 0.041 0.000 1.141 49 D HN 0.353 nan 8.370 nan 0.000 0.350 50 D N -1.579 118.830 120.400 0.016 0.000 2.859 50 D HA 0.246 4.886 4.640 0.001 0.000 0.223 50 D C -0.556 175.404 176.300 -0.568 0.000 1.218 50 D CA -0.648 53.218 54.000 -0.224 0.000 0.850 50 D CB 1.994 42.730 40.800 -0.108 0.000 1.656 50 D HN 0.015 nan 8.370 nan 0.000 0.484 51 L N 3.045 123.643 121.223 -1.041 0.000 2.509 51 L HA 0.414 4.754 4.340 0.001 0.000 0.222 51 L C 1.979 178.491 176.870 -0.596 0.000 1.123 51 L CA 1.317 55.579 54.840 -0.964 0.000 0.856 51 L CB -0.430 40.642 42.059 -1.645 0.000 0.985 51 L HN 0.627 nan 8.230 nan 0.000 0.456 52 A N 0.373 122.931 122.820 -0.436 0.000 1.972 52 A HA -0.240 4.081 4.320 0.001 0.000 0.219 52 A C 2.213 179.633 177.584 -0.273 0.000 1.169 52 A CA 1.792 53.690 52.037 -0.231 0.000 0.635 52 A CB -0.543 18.414 19.000 -0.071 0.000 0.810 52 A HN 0.620 nan 8.150 nan 0.000 0.446 53 K N -1.839 118.296 120.400 -0.442 0.000 2.280 53 K HA -0.093 4.228 4.320 0.001 0.000 0.202 53 K C -0.051 176.234 176.600 -0.526 0.000 1.047 53 K CA 0.698 56.667 56.287 -0.529 0.000 0.942 53 K CB -0.356 31.744 32.500 -0.666 0.000 0.739 53 K HN 0.468 nan 8.250 nan 0.000 0.457 57 L N 2.306 123.531 121.223 0.004 0.000 5.531 57 L HA -0.311 4.029 4.340 0.001 0.000 0.053 57 L C 1.134 178.021 176.870 0.028 0.000 2.831 57 L CA 1.825 56.673 54.840 0.014 0.000 1.552 57 L CB -1.014 41.052 42.059 0.012 0.000 2.889 57 L HN 0.827 nan 8.230 nan 0.000 0.964 58 D N -0.771 119.648 120.400 0.032 0.000 2.342 58 D HA 0.108 4.749 4.640 0.001 0.000 0.221 58 D C 0.169 176.492 176.300 0.039 0.000 1.101 58 D CA 0.393 54.422 54.000 0.049 0.000 0.837 58 D CB 0.181 41.009 40.800 0.047 0.000 0.938 58 D HN 0.369 nan 8.370 nan 0.000 0.508 59 T N 0.884 115.450 114.554 0.021 0.000 2.824 59 T HA 0.369 4.719 4.350 0.001 0.000 0.282 59 T C 0.254 174.954 174.700 0.001 0.000 0.993 59 T CA -0.697 61.410 62.100 0.011 0.000 0.967 59 T CB 1.896 70.769 68.868 0.009 0.000 0.960 59 T HN 0.030 nan 8.240 nan 0.000 0.441 60 L N 3.855 125.074 121.223 -0.006 0.000 2.513 60 L HA 0.146 4.487 4.340 0.001 0.000 0.272 60 L C 1.712 178.584 176.870 0.003 0.000 1.187 60 L CA 0.116 54.951 54.840 -0.008 0.000 0.895 60 L CB 0.504 42.550 42.059 -0.022 0.000 1.147 60 L HN 0.773 nan 8.230 nan 0.000 0.483 61 K N 1.448 121.861 120.400 0.021 0.000 2.367 61 K HA 0.196 4.516 4.320 0.001 0.000 0.194 61 K C -0.082 176.537 176.600 0.033 0.000 1.027 61 K CA -0.043 56.259 56.287 0.025 0.000 1.075 61 K CB 0.507 33.023 32.500 0.027 0.000 0.845 61 K HN 0.274 nan 8.250 nan 0.000 0.529 62 K N 1.496 121.916 120.400 0.033 0.000 2.426 62 K HA 0.266 4.586 4.320 0.001 0.000 0.251 62 K C -1.331 175.269 176.600 -0.000 0.000 0.941 62 K CA -0.795 55.506 56.287 0.024 0.000 0.808 62 K CB 1.844 34.359 32.500 0.024 0.000 1.265 62 K HN -0.073 nan 8.250 nan 0.000 0.432 63 D N 0.733 121.146 120.400 0.020 0.000 2.399 63 D HA 0.227 4.868 4.640 0.001 0.000 0.241 63 D C -0.435 175.891 176.300 0.045 0.000 1.133 63 D CA 0.149 54.170 54.000 0.036 0.000 0.890 63 D CB 0.817 41.721 40.800 0.173 0.000 1.201 63 D HN -0.010 nan 8.370 nan 0.000 0.432 64 V N 2.711 122.655 119.914 0.050 0.000 2.760 64 V HA 0.423 4.543 4.120 0.001 0.000 0.309 64 V C -0.528 175.697 176.094 0.218 0.000 1.077 64 V CA -0.881 61.470 62.300 0.085 0.000 0.910 64 V CB 2.144 33.983 31.823 0.026 0.000 1.008 64 V HN 0.357 nan 8.190 nan 0.000 0.424 65 L N 5.641 127.018 121.223 0.257 0.000 2.381 65 L HA 0.722 5.062 4.340 0.001 0.000 0.274 65 L C -1.323 175.765 176.870 0.363 0.000 0.988 65 L CA -0.306 54.717 54.840 0.305 0.000 0.824 65 L CB 1.536 43.685 42.059 0.151 0.000 1.263 65 L HN 0.614 nan 8.230 nan 0.000 0.410 66 I N 4.588 125.379 120.570 0.367 0.000 2.410 66 I HA 0.339 4.510 4.170 0.001 0.000 0.286 66 I C -0.474 175.881 176.117 0.397 0.000 1.009 66 I CA -0.372 61.135 61.300 0.344 0.000 1.111 66 I CB 1.855 40.048 38.000 0.322 0.000 1.262 66 I HN 0.611 nan 8.210 nan 0.000 0.443 67 Q N 5.813 125.820 119.800 0.345 0.000 2.256 67 Q HA 0.361 4.702 4.340 0.001 0.000 0.254 67 Q C -1.262 174.893 176.000 0.257 0.000 0.916 67 Q CA -0.514 55.492 55.803 0.339 0.000 0.932 67 Q CB 1.170 30.079 28.738 0.285 0.000 1.207 67 Q HN 0.521 nan 8.270 nan 0.000 0.426 68 Y N 3.854 124.223 120.300 0.115 0.000 2.357 68 Y HA 0.022 4.572 4.550 0.001 0.000 0.340 68 Y C -1.294 174.605 175.900 -0.001 0.000 1.260 68 Y CA -1.806 56.380 58.100 0.143 0.000 1.425 68 Y CB 0.515 39.130 38.460 0.259 0.000 1.326 68 Y HN 0.688 nan 8.280 nan 0.000 0.580 69 P HA -0.198 nan 4.420 nan 0.000 0.221 69 P C 0.616 177.928 177.300 0.021 0.000 1.145 69 P CA 1.754 64.855 63.100 0.002 0.000 0.795 69 P CB 0.009 31.711 31.700 0.002 0.000 0.775 70 D N -0.441 120.012 120.400 0.089 0.000 2.350 70 D HA -0.142 4.499 4.640 0.001 0.000 0.216 70 D C 0.669 176.867 176.300 -0.169 0.000 0.968 70 D CA 0.587 54.601 54.000 0.023 0.000 0.894 70 D CB -0.716 40.144 40.800 0.100 0.000 0.909 70 D HN 0.073 nan 8.370 nan 0.000 0.520 71 K N -1.928 118.358 120.400 -0.189 0.000 3.500 71 K HA -0.213 4.108 4.320 0.001 0.000 0.313 71 K C 0.222 176.464 176.600 -0.598 0.000 1.338 71 K CA 1.337 57.385 56.287 -0.398 0.000 0.963 71 K CB -1.402 30.801 32.500 -0.496 0.000 1.267 71 K HN 0.409 nan 8.250 nan 0.000 0.448 72 H N -1.762 117.308 119.070 -0.001 0.000 3.643 72 H HA 0.136 4.692 4.556 0.001 0.000 0.256 72 H C 0.103 175.410 175.328 -0.034 0.000 1.107 72 H CA 0.368 56.398 56.048 -0.029 0.000 1.175 72 H CB 1.062 30.806 29.762 -0.030 0.000 1.519 72 H HN -0.007 nan 8.280 nan 0.000 0.565 73 T N 3.850 118.421 114.554 0.028 0.000 2.837 73 T HA 0.502 4.852 4.350 0.001 0.000 0.285 73 T C 0.070 174.742 174.700 -0.046 0.000 0.984 73 T CA -0.583 61.420 62.100 -0.162 0.000 1.049 73 T CB 1.336 69.876 68.868 -0.546 0.000 0.947 73 T HN 0.133 nan 8.240 nan 0.000 0.472 74 L N 0.255 121.481 121.223 0.005 0.000 2.393 74 L HA 0.929 5.269 4.340 0.001 0.000 0.260 74 L C -0.567 176.446 176.870 0.238 0.000 1.002 74 L CA -0.667 54.312 54.840 0.232 0.000 0.818 74 L CB 1.777 43.994 42.059 0.263 0.000 1.369 74 L HN 0.406 nan 8.230 nan 0.000 0.412 75 T N 1.409 116.199 114.554 0.393 0.000 2.848 75 T HA 0.486 4.836 4.350 0.001 0.000 0.285 75 T C -1.753 173.154 174.700 0.346 0.000 0.995 75 T CA -0.101 62.214 62.100 0.357 0.000 0.970 75 T CB 0.854 69.989 68.868 0.446 0.000 0.976 75 T HN 0.581 nan 8.240 nan 0.000 0.441 76 Y N 4.433 124.812 120.300 0.130 0.000 2.334 76 Y HA 0.637 5.187 4.550 0.001 0.000 0.336 76 Y C -1.495 174.453 175.900 0.080 0.000 0.960 76 Y CA -1.688 56.462 58.100 0.083 0.000 1.164 76 Y CB 0.497 38.977 38.460 0.033 0.000 1.155 76 Y HN 0.505 nan 8.280 nan 0.000 0.478 77 L N 7.458 128.506 121.223 -0.291 0.000 2.318 77 L HA 0.476 4.816 4.340 0.001 0.000 0.277 77 L C -0.129 176.446 176.870 -0.491 0.000 1.008 77 L CA -0.821 53.830 54.840 -0.317 0.000 0.846 77 L CB 1.215 43.232 42.059 -0.070 0.000 1.220 77 L HN 0.532 nan 8.230 nan 0.000 0.423 78 K N 1.852 121.894 120.400 -0.597 0.000 2.319 78 K HA 0.431 4.751 4.320 0.001 0.000 0.265 78 K C 0.442 176.943 176.600 -0.164 0.000 1.000 78 K CA -0.432 55.619 56.287 -0.394 0.000 0.943 78 K CB 0.887 33.230 32.500 -0.263 0.000 0.950 78 K HN 0.671 nan 8.250 nan 0.000 0.485 79 A N 0.911 123.682 122.820 -0.082 0.000 2.561 79 A HA 0.303 4.624 4.320 0.001 0.000 0.234 79 A C 1.242 178.806 177.584 -0.034 0.000 1.055 79 A CA 0.976 52.992 52.037 -0.035 0.000 0.756 79 A CB -0.644 18.354 19.000 -0.004 0.000 0.986 79 A HN 0.935 nan 8.150 nan 0.000 0.505 80 G N 1.349 110.136 108.800 -0.021 0.000 2.213 80 G HA2 -0.192 3.768 3.960 0.001 0.000 0.236 80 G HA3 -0.192 3.768 3.960 0.001 0.000 0.236 80 G C 0.436 175.326 174.900 -0.017 0.000 0.991 80 G CA 0.338 45.429 45.100 -0.015 0.000 0.629 80 G HN 1.270 nan 8.290 nan 0.000 0.517 81 T N 1.963 116.499 114.554 -0.029 0.000 2.799 81 T HA 0.393 4.744 4.350 0.001 0.000 0.296 81 T C 0.441 175.142 174.700 0.002 0.000 0.947 81 T CA 0.441 62.528 62.100 -0.021 0.000 1.141 81 T CB 1.421 70.267 68.868 -0.038 0.000 0.891 81 T HN 0.471 nan 8.240 nan 0.000 0.533 82 K N 4.217 124.624 120.400 0.013 0.000 2.339 82 K HA 0.376 4.697 4.320 0.001 0.000 0.286 82 K C -0.826 175.803 176.600 0.049 0.000 1.050 82 K CA -0.353 55.951 56.287 0.028 0.000 0.956 82 K CB 0.290 32.805 32.500 0.025 0.000 0.990 82 K HN 0.519 nan 8.250 nan 0.000 0.475 83 L N 4.895 126.161 121.223 0.072 0.000 2.354 83 L HA 0.466 4.806 4.340 0.001 0.000 0.269 83 L C -0.480 176.469 176.870 0.132 0.000 1.005 83 L CA -1.248 53.663 54.840 0.119 0.000 0.819 83 L CB 1.813 43.967 42.059 0.158 0.000 1.311 83 L HN 0.520 nan 8.230 nan 0.000 0.423 84 I N 1.698 122.348 120.570 0.133 0.000 2.304 84 I HA 0.183 4.354 4.170 0.001 0.000 0.291 84 I C 0.342 176.518 176.117 0.099 0.000 1.018 84 I CA 0.131 61.488 61.300 0.096 0.000 1.260 84 I CB 1.223 39.261 38.000 0.064 0.000 1.390 84 I HN 0.508 nan 8.210 nan 0.000 0.475 85 S N 6.365 122.094 115.700 0.048 0.000 2.475 85 S HA 0.594 5.064 4.470 0.001 0.000 0.281 85 S C -0.474 174.079 174.600 -0.077 0.000 1.198 85 S CA -0.407 57.727 58.200 -0.110 0.000 1.063 85 S CB 0.582 63.733 63.200 -0.081 0.000 0.972 85 S HN 0.336 nan 8.310 nan 0.000 0.486 86 V N 8.242 128.116 119.914 -0.066 0.000 2.409 86 V HA 0.484 4.605 4.120 0.001 0.000 0.290 86 V C -2.366 173.787 176.094 0.100 0.000 1.017 86 V CA -1.746 60.571 62.300 0.028 0.000 0.841 86 V CB 1.513 33.362 31.823 0.044 0.000 1.003 86 V HN 0.732 nan 8.190 nan 0.000 0.426 87 P HA 0.666 nan 4.420 nan 0.000 0.282 87 P C -0.930 176.457 177.300 0.146 0.000 1.259 87 P CA -0.779 62.372 63.100 0.085 0.000 0.826 87 P CB 1.681 33.398 31.700 0.028 0.000 1.064 88 A N 0.928 123.854 122.820 0.176 0.000 2.679 88 A HA 0.433 4.753 4.320 0.001 0.000 0.288 88 A C -0.628 177.040 177.584 0.141 0.000 1.160 88 A CA -0.371 51.777 52.037 0.184 0.000 0.763 88 A CB 0.544 19.736 19.000 0.321 0.000 1.270 88 A HN 0.452 nan 8.150 nan 0.000 0.417 89 E N 1.476 121.724 120.200 0.079 0.000 2.238 89 E HA 0.776 5.126 4.350 0.001 0.000 0.267 89 E C -0.127 176.493 176.600 0.034 0.000 0.887 89 E CA -0.065 56.364 56.400 0.048 0.000 0.769 89 E CB 2.267 31.982 29.700 0.025 0.000 1.187 89 E HN 1.124 nan 8.360 nan 0.000 0.416 90 G N 1.834 110.648 108.800 0.023 0.000 2.342 90 G HA2 -0.036 3.925 3.960 0.001 0.000 0.297 90 G HA3 -0.036 3.925 3.960 0.001 0.000 0.297 90 G C -0.560 174.363 174.900 0.038 0.000 1.313 90 G CA -0.207 44.913 45.100 0.032 0.000 0.830 90 G HN 0.528 nan 8.290 nan 0.000 0.506 91 Y N 0.570 120.843 120.300 -0.045 0.000 2.145 91 Y HA 0.247 4.797 4.550 0.000 0.000 0.286 91 Y C 1.116 176.969 175.900 -0.077 0.000 1.145 91 Y CA 2.056 60.128 58.100 -0.046 0.000 1.148 91 Y CB 0.068 38.510 38.460 -0.030 0.000 0.981 91 Y HN 0.342 nan 8.280 nan 0.000 0.507 92 K N 0.174 120.411 120.400 -0.271 0.000 2.443 92 K HA 0.673 4.993 4.320 0.001 0.000 0.252 92 K C -1.573 174.742 176.600 -0.475 0.000 0.933 92 K CA -0.570 55.414 56.287 -0.505 0.000 0.792 92 K CB 1.794 33.980 32.500 -0.522 0.000 1.185 92 K HN -0.048 nan 8.250 nan 0.000 0.425 93 V N 3.127 122.730 119.914 -0.519 0.000 2.531 93 V HA 0.503 4.623 4.120 0.001 0.000 0.301 93 V C -1.555 174.248 176.094 -0.485 0.000 1.034 93 V CA -0.947 61.156 62.300 -0.327 0.000 0.865 93 V CB 1.370 33.218 31.823 0.041 0.000 0.995 93 V HN 0.896 nan 8.190 nan 0.000 0.424 94 Y N 5.388 125.652 120.300 -0.060 0.000 2.686 94 Y HA 0.497 5.048 4.550 0.000 0.000 0.331 94 Y C -2.438 173.390 175.900 -0.119 0.000 0.996 94 Y CA -3.113 54.933 58.100 -0.090 0.000 1.293 94 Y CB 1.137 39.580 38.460 -0.029 0.000 1.092 94 Y HN 0.462 nan 8.280 nan 0.000 0.524 95 P HA 0.225 nan 4.420 nan 0.000 0.275 95 P C -0.112 177.178 177.300 -0.018 0.000 1.227 95 P CA -0.097 62.969 63.100 -0.056 0.000 0.781 95 P CB 1.104 32.677 31.700 -0.212 0.000 0.906 99 F N 1.684 121.614 119.950 -0.033 0.000 2.629 99 F HA 0.309 4.836 4.527 0.001 0.000 0.377 99 F C 1.585 177.454 175.800 0.114 0.000 1.101 99 F CA 1.867 59.883 58.000 0.026 0.000 1.301 99 F CB 0.111 39.053 39.000 -0.098 0.000 1.062 99 F HN 0.579 nan 8.300 nan 0.000 0.583 100 G N 4.112 112.232 108.800 -1.133 0.000 2.162 100 G HA2 -0.324 3.636 3.960 0.001 0.000 0.260 100 G HA3 -0.324 3.636 3.960 0.001 0.000 0.260 100 G C 0.009 174.888 174.900 -0.036 0.000 0.976 100 G CA -0.018 44.620 45.100 -0.770 0.000 0.655 100 G HN 0.590 nan 8.290 nan 0.000 0.533 101 F N 1.420 121.279 119.950 -0.150 0.000 2.389 101 F HA 0.533 5.061 4.527 0.001 0.000 0.337 101 F C 1.443 177.245 175.800 0.003 0.000 1.112 101 F CA -0.874 57.116 58.000 -0.017 0.000 1.192 101 F CB 0.747 39.769 39.000 0.037 0.000 1.185 101 F HN 0.352 nan 8.300 nan 0.000 0.552 102 R N 2.108 122.692 120.500 0.140 0.000 2.390 102 R HA 0.699 5.039 4.340 0.001 0.000 0.291 102 R C -1.394 174.991 176.300 0.142 0.000 1.070 102 R CA -0.690 55.463 56.100 0.089 0.000 1.014 102 R CB 0.961 31.281 30.300 0.034 0.000 1.007 102 R HN 0.485 nan 8.270 nan 0.000 0.466 103 V N 0.650 120.572 119.914 0.014 0.000 2.971 103 V HA 0.611 4.731 4.120 0.001 0.000 0.309 103 V C -0.814 175.031 176.094 -0.414 0.000 1.130 103 V CA -1.194 61.036 62.300 -0.118 0.000 0.964 103 V CB 1.996 33.821 31.823 0.002 0.000 1.029 103 V HN 0.762 nan 8.190 nan 0.000 0.427 104 L N 2.201 122.844 121.223 -0.966 0.000 2.342 104 L HA 0.586 4.926 4.340 0.001 0.000 0.271 104 L C 0.245 176.855 176.870 -0.433 0.000 1.008 104 L CA -0.938 53.473 54.840 -0.715 0.000 0.818 104 L CB 2.031 43.557 42.059 -0.889 0.000 1.296 104 L HN 0.865 nan 8.230 nan 0.000 0.427 105 K N 1.050 121.323 120.400 -0.211 0.000 2.491 105 K HA 0.104 4.424 4.320 0.001 0.000 0.279 105 K C 0.923 177.496 176.600 -0.044 0.000 1.026 105 K CA 1.302 57.531 56.287 -0.096 0.000 1.070 105 K CB 0.162 32.626 32.500 -0.061 0.000 0.887 105 K HN 0.838 nan 8.250 nan 0.000 0.481 106 G N 2.916 111.722 108.800 0.010 0.000 2.234 106 G HA2 -0.264 3.697 3.960 0.001 0.000 0.235 106 G HA3 -0.264 3.697 3.960 0.001 0.000 0.235 106 G C -0.417 174.578 174.900 0.160 0.000 0.997 106 G CA -0.062 45.078 45.100 0.067 0.000 0.623 106 G HN 0.569 nan 8.290 nan 0.000 0.514 107 Y N 1.654 121.928 120.300 -0.043 0.000 2.702 107 Y HA 0.321 4.872 4.550 0.001 0.000 0.336 107 Y C 1.370 177.227 175.900 -0.071 0.000 1.235 107 Y CA -0.607 57.463 58.100 -0.049 0.000 1.492 107 Y CB 0.361 38.800 38.460 -0.035 0.000 1.308 107 Y HN 0.335 nan 8.280 nan 0.000 0.589 108 R N 4.002 124.514 120.500 0.021 0.000 2.370 108 R HA 0.110 4.450 4.340 0.001 0.000 0.309 108 R C 0.302 176.569 176.300 -0.055 0.000 1.059 108 R CA 0.035 56.117 56.100 -0.030 0.000 0.981 108 R CB 0.062 30.311 30.300 -0.084 0.000 0.972 108 R HN 0.880 nan 8.270 nan 0.000 0.437 109 L N 3.318 124.455 121.223 -0.143 0.000 2.202 109 L HA 0.250 4.590 4.340 0.001 0.000 0.205 109 L C 0.642 177.387 176.870 -0.208 0.000 1.083 109 L CA 0.659 55.275 54.840 -0.372 0.000 0.790 109 L CB 0.110 41.658 42.059 -0.852 0.000 0.942 109 L HN 0.717 nan 8.230 nan 0.000 0.452 110 A N -1.247 121.542 122.820 -0.051 0.000 2.604 110 A HA 0.626 4.947 4.320 0.001 0.000 0.295 110 A C -0.841 176.834 177.584 0.151 0.000 1.067 110 A CA -0.411 51.670 52.037 0.072 0.000 0.683 110 A CB 1.177 20.247 19.000 0.116 0.000 1.281 110 A HN -0.091 nan 8.150 nan 0.000 0.407 111 T N 2.134 116.799 114.554 0.185 0.000 2.795 111 T HA 0.613 4.964 4.350 0.001 0.000 0.282 111 T C -0.386 174.370 174.700 0.093 0.000 0.980 111 T CA -0.159 62.050 62.100 0.183 0.000 1.012 111 T CB 0.407 69.442 68.868 0.278 0.000 0.936 111 T HN 0.442 nan 8.240 nan 0.000 0.457 112 L N 2.766 123.955 121.223 -0.057 0.000 2.329 112 L HA 0.625 4.966 4.340 0.001 0.000 0.279 112 L C 0.171 177.026 176.870 -0.026 0.000 1.014 112 L CA -0.794 54.017 54.840 -0.049 0.000 0.814 112 L CB 1.825 43.849 42.059 -0.057 0.000 1.257 112 L HN 0.595 nan 8.230 nan 0.000 0.424 113 E N 1.791 122.018 120.200 0.044 0.000 2.248 113 E HA 0.426 4.776 4.350 0.001 0.000 0.267 113 E C -0.911 175.804 176.600 0.191 0.000 0.877 113 E CA -0.481 55.996 56.400 0.128 0.000 0.759 113 E CB 2.127 31.992 29.700 0.275 0.000 1.182 113 E HN 0.694 nan 8.360 nan 0.000 0.418 114 S N 2.465 118.248 115.700 0.139 0.000 2.681 114 S HA 0.385 4.855 4.470 0.001 0.000 0.270 114 S C 1.409 175.984 174.600 -0.042 0.000 1.209 114 S CA 0.068 58.326 58.200 0.096 0.000 0.988 114 S CB 1.452 64.652 63.200 0.000 0.000 1.006 114 S HN 0.667 nan 8.310 nan 0.000 0.558 115 K N 0.326 120.469 120.400 -0.429 0.000 2.074 115 K HA -0.066 4.255 4.320 0.001 0.000 0.209 115 K C 2.516 178.945 176.600 -0.285 0.000 1.048 115 K CA 2.367 58.214 56.287 -0.734 0.000 0.926 115 K CB -2.141 29.990 32.500 -0.616 0.000 0.713 115 K HN 0.941 nan 8.250 nan 0.000 0.444 116 K N -0.801 119.504 120.400 -0.157 0.000 2.283 116 K HA 0.239 4.559 4.320 0.001 0.000 0.202 116 K C 2.147 178.729 176.600 -0.030 0.000 1.048 116 K CA 1.693 57.933 56.287 -0.078 0.000 0.948 116 K CB -0.869 31.598 32.500 -0.055 0.000 0.742 116 K HN 1.732 nan 8.250 nan 0.000 0.458 117 G N 0.364 109.163 108.800 -0.003 0.000 2.163 117 G HA2 -0.145 3.815 3.960 0.001 0.000 0.213 117 G HA3 -0.145 3.815 3.960 0.001 0.000 0.213 117 G C -0.403 174.518 174.900 0.035 0.000 0.991 117 G CA 0.041 45.166 45.100 0.043 0.000 0.653 117 G HN 0.541 nan 8.290 nan 0.000 0.518 118 D N 0.701 121.109 120.400 0.013 0.000 2.389 118 D HA 0.438 5.079 4.640 0.001 0.000 0.247 118 D C 0.871 177.159 176.300 -0.020 0.000 1.128 118 D CA 0.277 54.276 54.000 -0.001 0.000 0.884 118 D CB 1.331 42.124 40.800 -0.011 0.000 1.194 118 D HN 0.287 nan 8.370 nan 0.000 0.441 119 L N 2.408 123.598 121.223 -0.056 0.000 2.309 119 L HA 0.502 4.842 4.340 0.001 0.000 0.282 119 L C 0.787 177.451 176.870 -0.344 0.000 1.036 119 L CA -0.563 54.171 54.840 -0.176 0.000 0.806 119 L CB 1.278 43.248 42.059 -0.148 0.000 1.220 119 L HN 0.111 nan 8.230 nan 0.000 0.429 120 R N 1.524 121.713 120.500 -0.519 0.000 2.888 120 R HA 0.663 5.004 4.340 0.001 0.000 0.264 120 R C -1.785 174.023 176.300 -0.821 0.000 1.045 120 R CA -0.938 54.858 56.100 -0.508 0.000 0.962 120 R CB 2.491 32.682 30.300 -0.182 0.000 1.210 120 R HN 0.326 nan 8.270 nan 0.000 0.479 121 Y N -0.808 119.508 120.300 0.027 0.000 2.524 121 Y HA 0.452 5.003 4.550 0.001 0.000 0.347 121 Y C -0.536 175.367 175.900 0.005 0.000 1.005 121 Y CA -0.964 57.146 58.100 0.016 0.000 1.025 121 Y CB 2.059 40.522 38.460 0.006 0.000 1.275 121 Y HN 0.095 nan 8.280 nan 0.000 0.460 122 V N 3.751 123.745 119.914 0.133 0.000 2.357 122 V HA 0.410 4.531 4.120 0.001 0.000 0.284 122 V C -0.696 175.401 176.094 0.005 0.000 1.018 122 V CA -0.895 61.435 62.300 0.051 0.000 0.841 122 V CB 1.046 32.886 31.823 0.028 0.000 0.991 122 V HN 0.731 nan 8.190 nan 0.000 0.437 123 N N 2.075 120.778 118.700 0.006 0.000 2.443 123 N HA 0.364 5.104 4.740 0.001 0.000 0.293 123 N C -0.165 175.319 175.510 -0.043 0.000 1.159 123 N CA -0.378 52.666 53.050 -0.011 0.000 0.904 123 N CB 1.876 40.376 38.487 0.022 0.000 1.214 123 N HN 0.573 nan 8.380 nan 0.000 0.513 124 S N 1.175 116.849 115.700 -0.042 0.000 2.528 124 S HA 0.215 4.685 4.470 0.001 0.000 0.277 124 S C -1.468 173.114 174.600 -0.031 0.000 1.297 124 S CA -1.211 56.955 58.200 -0.057 0.000 1.052 124 S CB 0.500 63.666 63.200 -0.057 0.000 0.917 124 S HN 0.366 nan 8.310 nan 0.000 0.492 125 P HA 0.093 nan 4.420 nan 0.000 0.240 125 P C 0.148 177.436 177.300 -0.020 0.000 1.190 125 P CA 0.360 63.451 63.100 -0.016 0.000 0.781 125 P CB -0.140 31.556 31.700 -0.007 0.000 0.931 126 V N -4.753 115.144 119.914 -0.029 0.000 3.130 126 V HA 0.680 4.801 4.120 0.001 0.000 0.310 126 V C -0.518 175.538 176.094 -0.063 0.000 1.158 126 V CA -1.078 61.202 62.300 -0.033 0.000 1.029 126 V CB 1.718 33.535 31.823 -0.011 0.000 1.057 126 V HN -0.236 nan 8.190 nan 0.000 0.436 127 S N 0.617 116.275 115.700 -0.069 0.000 2.541 127 S HA 0.967 5.438 4.470 0.001 0.000 0.283 127 S C 0.387 174.954 174.600 -0.055 0.000 1.196 127 S CA 0.442 58.581 58.200 -0.101 0.000 1.062 127 S CB 1.002 64.138 63.200 -0.106 0.000 1.009 127 S HN 1.844 nan 8.310 nan 0.000 0.502 128 G N 1.613 110.382 108.800 -0.052 0.000 2.513 128 G HA2 0.343 4.304 3.960 0.001 0.000 0.182 128 G HA3 0.343 4.304 3.960 0.001 0.000 0.182 128 G C -1.458 173.451 174.900 0.015 0.000 1.190 128 G CA -0.584 44.512 45.100 -0.007 0.000 0.987 128 G HN 0.676 nan 8.290 nan 0.000 0.479 129 T N 0.252 114.835 114.554 0.048 0.000 2.886 129 T HA 0.564 4.914 4.350 0.001 0.000 0.292 129 T C -0.392 174.362 174.700 0.090 0.000 1.012 129 T CA -0.370 61.767 62.100 0.063 0.000 0.982 129 T CB 2.109 71.013 68.868 0.059 0.000 1.018 129 T HN 0.737 nan 8.240 nan 0.000 0.451 130 V N 4.312 124.284 119.914 0.097 0.000 2.415 130 V HA 0.102 4.222 4.120 0.001 0.000 0.267 130 V C 1.115 177.244 176.094 0.057 0.000 1.042 130 V CA -0.060 62.331 62.300 0.152 0.000 1.000 130 V CB -0.260 31.684 31.823 0.201 0.000 1.015 130 V HN 0.874 nan 8.190 nan 0.000 0.478 131 I N 2.192 122.894 120.570 0.220 0.000 3.956 131 I HA 0.532 4.702 4.170 0.001 0.000 0.333 131 I C 0.005 176.530 176.117 0.680 0.000 1.302 131 I CA 0.346 61.836 61.300 0.315 0.000 1.122 131 I CB -0.211 37.971 38.000 0.304 0.000 1.013 131 I HN 0.412 nan 8.210 nan 0.000 0.405 135 E N 1.922 121.970 120.200 -0.254 0.000 2.223 135 E HA 0.236 4.587 4.350 0.001 0.000 0.282 135 E C -0.529 175.889 176.600 -0.304 0.000 1.046 135 E CA -0.171 55.851 56.400 -0.631 0.000 0.857 135 E CB 0.334 29.585 29.700 -0.748 0.000 1.055 135 E HN 0.411 nan 8.360 nan 0.000 0.409 136 I N 6.401 126.812 120.570 -0.264 0.000 2.392 136 I HA 0.300 4.470 4.170 0.001 0.000 0.295 136 I C -2.012 174.016 176.117 -0.149 0.000 0.985 136 I CA -3.064 58.149 61.300 -0.145 0.000 1.221 136 I CB 0.510 38.458 38.000 -0.087 0.000 1.366 136 I HN 0.248 nan 8.210 nan 0.000 0.467 137 P HA 0.119 nan 4.420 nan 0.000 0.268 137 P C -0.363 176.887 177.300 -0.084 0.000 1.189 137 P CA 0.558 63.602 63.100 -0.094 0.000 0.771 137 P CB 0.622 32.280 31.700 -0.069 0.000 0.822 138 S N -0.932 114.723 115.700 -0.075 0.000 2.701 138 S HA 0.340 4.811 4.470 0.001 0.000 0.267 138 S C 0.853 175.424 174.600 -0.049 0.000 1.034 138 S CA -0.057 58.108 58.200 -0.057 0.000 0.867 138 S CB 0.010 63.175 63.200 -0.058 0.000 1.123 138 S HN 0.362 nan 8.310 nan 0.000 0.470 139 E N 0.109 120.290 120.200 -0.032 0.000 2.418 139 E HA 0.124 4.475 4.350 0.001 0.000 0.197 139 E C 0.662 177.252 176.600 -0.016 0.000 1.026 139 E CA 1.035 57.423 56.400 -0.019 0.000 0.862 139 E CB -0.103 29.593 29.700 -0.007 0.000 0.799 139 E HN 0.439 nan 8.360 nan 0.000 0.518 140 R N -2.375 118.108 120.500 -0.029 0.000 2.947 140 R HA 0.733 5.074 4.340 0.001 0.000 0.253 140 R C -0.630 175.619 176.300 -0.084 0.000 1.208 140 R CA -0.537 55.541 56.100 -0.036 0.000 1.012 140 R CB 1.441 31.744 30.300 0.005 0.000 1.267 140 R HN 0.201 nan 8.270 nan 0.000 0.473 141 A N 1.243 123.998 122.820 -0.108 0.000 2.451 141 A HA 0.238 4.559 4.320 0.001 0.000 0.266 141 A C -0.376 177.158 177.584 -0.083 0.000 1.119 141 A CA 0.176 52.134 52.037 -0.131 0.000 0.786 141 A CB -0.463 18.463 19.000 -0.122 0.000 1.061 141 A HN 0.693 nan 8.150 nan 0.000 0.503 142 N N 1.492 120.089 118.700 -0.173 0.000 2.371 142 N HA 0.602 5.343 4.740 0.001 0.000 0.291 142 N C -1.750 173.617 175.510 -0.238 0.000 1.053 142 N CA -0.317 52.667 53.050 -0.110 0.000 0.870 142 N CB 0.992 39.417 38.487 -0.102 0.000 1.503 142 N HN 0.556 nan 8.380 nan 0.000 0.485 143 Y N 1.256 121.503 120.300 -0.088 0.000 2.536 143 Y HA 0.659 5.210 4.550 0.000 0.000 0.347 143 Y C -0.570 175.231 175.900 -0.165 0.000 1.000 143 Y CA -0.862 57.140 58.100 -0.164 0.000 1.051 143 Y CB 2.031 40.336 38.460 -0.258 0.000 1.259 143 Y HN 0.111 nan 8.280 nan 0.000 0.468 144 V N 2.689 122.560 119.914 -0.071 0.000 2.577 144 V HA 0.405 4.525 4.120 0.001 0.000 0.303 144 V C -1.196 174.753 176.094 -0.241 0.000 1.042 144 V CA -1.163 61.051 62.300 -0.142 0.000 0.872 144 V CB 1.481 33.176 31.823 -0.213 0.000 0.998 144 V HN 0.482 nan 8.190 nan 0.000 0.423 145 F N 3.803 123.694 119.950 -0.098 0.000 2.415 145 F HA 0.714 5.241 4.527 0.001 0.000 0.348 145 F C -0.064 175.655 175.800 -0.135 0.000 1.119 145 F CA -0.386 57.613 58.000 -0.001 0.000 1.069 145 F CB 1.112 40.120 39.000 0.013 0.000 1.124 145 F HN 0.373 nan 8.300 nan 0.000 0.472 149 E N 3.676 123.905 120.200 0.049 0.000 2.360 149 E HA 0.243 4.593 4.350 0.001 0.000 0.269 149 E C -0.194 176.417 176.600 0.019 0.000 1.022 149 E CA -0.190 56.226 56.400 0.027 0.000 0.887 149 E CB 0.790 30.503 29.700 0.022 0.000 0.990 149 E HN 0.671 nan 8.360 nan 0.000 0.426 150 E N 0.000 120.204 120.200 0.006 0.000 2.725 150 E HA 0.000 4.350 4.350 0.001 0.000 0.291 150 E CA 0.000 56.402 56.400 0.004 0.000 0.976 150 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440