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 3ccr_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.746 175.800 -0.089 0.000 0.967 10 F CA 0.000 57.968 58.000 -0.052 0.000 1.383 10 F CB 0.000 39.024 39.000 0.041 0.000 1.145 11 H N 1.791 120.111 119.070 -1.249 0.000 2.460 11 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 11 H C 1.521 176.637 175.328 -0.353 0.000 1.103 11 H CA 1.828 57.368 56.048 -0.847 0.000 1.292 11 H CB -0.497 28.680 29.762 -0.975 0.000 1.376 11 H HN 0.763 nan 8.280 nan 0.000 0.531 12 E N 0.631 120.359 120.200 -0.786 0.000 2.028 12 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 12 E C 1.373 177.860 176.600 -0.188 0.000 0.984 12 E CA 0.439 56.593 56.400 -0.410 0.000 0.800 12 E CB 0.202 29.642 29.700 -0.433 0.000 0.758 12 E HN 0.234 nan 8.360 nan 0.000 0.448 13 M N 0.671 120.184 119.600 -0.145 0.000 2.654 13 M HA 0.090 4.569 4.480 -0.000 0.000 0.217 13 M C 0.948 177.259 176.300 0.018 0.000 1.183 13 M CA 0.687 55.969 55.300 -0.030 0.000 0.991 13 M CB -0.045 32.562 32.600 0.011 0.000 1.749 13 M HN 0.089 nan 8.290 nan 0.000 0.475 14 R N 0.220 120.685 120.500 -0.058 0.000 2.576 14 R HA 0.116 4.456 4.340 -0.000 0.000 0.237 14 R C 0.014 176.237 176.300 -0.128 0.000 0.917 14 R CA 0.090 56.138 56.100 -0.086 0.000 1.002 14 R CB 0.745 31.003 30.300 -0.071 0.000 1.428 14 R HN 0.536 nan 8.270 nan 0.000 0.603 15 E N 3.577 123.714 120.200 -0.105 0.000 2.292 15 E HA 0.169 4.519 4.350 -0.000 0.000 0.265 15 E C -2.363 174.144 176.600 -0.154 0.000 1.093 15 E CA -1.847 54.500 56.400 -0.089 0.000 0.922 15 E CB 0.222 29.914 29.700 -0.014 0.000 1.001 15 E HN -0.104 nan 8.360 nan 0.000 0.444 16 P HA -0.084 nan 4.420 nan 0.000 0.272 16 P C -0.556 176.389 177.300 -0.592 0.000 1.239 16 P CA 0.202 62.963 63.100 -0.564 0.000 0.807 16 P CB 0.404 31.551 31.700 -0.923 0.000 0.951 17 R N -1.050 119.147 120.500 -0.505 0.000 2.728 17 R HA 0.452 4.792 4.340 -0.000 0.000 0.274 17 R C -1.378 174.894 176.300 -0.047 0.000 1.032 17 R CA -0.907 55.101 56.100 -0.154 0.000 0.866 17 R CB 0.329 30.618 30.300 -0.018 0.000 1.263 17 R HN 0.160 nan 8.270 nan 0.000 0.475 18 I N 2.353 122.999 120.570 0.125 0.000 2.421 18 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 18 I C 1.383 177.540 176.117 0.067 0.000 1.089 18 I CA 0.171 61.550 61.300 0.132 0.000 1.354 18 I CB 1.079 39.193 38.000 0.190 0.000 1.413 18 I HN 0.759 nan 8.210 nan 0.000 0.513 19 E N 7.127 127.343 120.200 0.028 0.000 2.060 19 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 19 E C 0.185 176.808 176.600 0.039 0.000 0.974 19 E CA 0.882 57.298 56.400 0.025 0.000 0.808 19 E CB 0.548 30.240 29.700 -0.014 0.000 0.768 19 E HN 0.685 nan 8.360 nan 0.000 0.453 20 K N -1.398 119.017 120.400 0.026 0.000 2.568 20 K HA 0.406 4.726 4.320 -0.000 0.000 0.273 20 K C -1.423 175.170 176.600 -0.011 0.000 0.951 20 K CA -0.746 55.548 56.287 0.010 0.000 0.854 20 K CB 2.044 34.547 32.500 0.006 0.000 1.424 20 K HN -0.179 nan 8.250 nan 0.000 0.427 21 V N 2.084 121.976 119.914 -0.036 0.000 2.419 21 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 21 V C -0.656 175.358 176.094 -0.134 0.000 1.017 21 V CA -0.836 61.423 62.300 -0.070 0.000 0.844 21 V CB 1.536 33.352 31.823 -0.012 0.000 1.011 21 V HN 0.602 nan 8.190 nan 0.000 0.429 22 V N 5.857 125.691 119.914 -0.134 0.000 2.498 22 V HA 0.500 4.620 4.120 -0.000 0.000 0.279 22 V C 0.029 176.033 176.094 -0.150 0.000 1.048 22 V CA -0.404 61.814 62.300 -0.136 0.000 0.967 22 V CB 1.708 33.461 31.823 -0.117 0.000 0.988 22 V HN 0.724 nan 8.190 nan 0.000 0.473 23 V N 3.124 122.951 119.914 -0.145 0.000 2.447 23 V HA 0.673 4.793 4.120 -0.000 0.000 0.292 23 V C -0.591 175.495 176.094 -0.013 0.000 1.021 23 V CA -0.437 61.793 62.300 -0.117 0.000 0.850 23 V CB 1.252 32.931 31.823 -0.240 0.000 1.005 23 V HN 1.057 nan 8.190 nan 0.000 0.426 24 H N 4.640 123.642 119.070 -0.113 0.000 2.894 24 H HA 0.757 5.313 4.556 -0.000 0.000 0.368 24 H C -1.756 173.534 175.328 -0.063 0.000 1.181 24 H CA -1.844 54.155 56.048 -0.082 0.000 1.146 24 H CB 2.460 32.176 29.762 -0.076 0.000 1.839 24 H HN 0.643 nan 8.280 nan 0.000 0.557 25 M N 2.376 121.695 119.600 -0.468 0.000 1.987 25 M HA 0.284 4.764 4.480 -0.000 0.000 0.298 25 M C 0.223 176.296 176.300 -0.378 0.000 0.892 25 M CA -0.649 54.384 55.300 -0.445 0.000 0.885 25 M CB 1.796 34.288 32.600 -0.181 0.000 1.469 25 M HN 0.819 nan 8.290 nan 0.000 0.389 26 G N 3.062 111.551 108.800 -0.519 0.000 2.367 26 G HA2 0.420 4.380 3.960 -0.000 0.000 0.280 26 G HA3 0.420 4.380 3.960 -0.000 0.000 0.280 26 G C 0.382 175.221 174.900 -0.101 0.000 1.175 26 G CA -0.218 44.803 45.100 -0.130 0.000 1.001 26 G HN 0.763 nan 8.290 nan 0.000 0.437 27 I N 1.946 122.468 120.570 -0.080 0.000 4.056 27 I HA 0.411 4.581 4.170 -0.000 0.000 0.232 27 I C 1.954 177.914 176.117 -0.260 0.000 1.031 27 I CA 0.471 61.703 61.300 -0.114 0.000 1.571 27 I CB 0.192 38.172 38.000 -0.032 0.000 1.470 27 I HN 0.608 nan 8.210 nan 0.000 0.463 28 G N 0.069 108.679 108.800 -0.316 0.000 2.559 28 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.202 28 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.202 28 G C -0.123 174.533 174.900 -0.408 0.000 0.992 28 G CA -0.009 44.853 45.100 -0.397 0.000 0.764 28 G HN 0.738 nan 8.290 nan 0.000 0.525 36 N N 1.250 119.967 118.700 0.029 0.000 2.322 36 N HA -0.184 4.556 4.740 -0.000 0.000 0.189 36 N C 1.438 176.955 175.510 0.013 0.000 1.012 36 N CA 1.874 54.935 53.050 0.017 0.000 0.880 36 N CB -0.343 38.152 38.487 0.014 0.000 0.967 36 N HN 0.944 nan 8.380 nan 0.000 0.439 37 A N 0.920 123.748 122.820 0.014 0.000 2.209 37 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 37 A C 2.005 179.589 177.584 0.001 0.000 1.158 37 A CA 0.493 52.534 52.037 0.006 0.000 0.742 37 A CB -0.453 18.547 19.000 0.001 0.000 0.790 37 A HN 0.367 nan 8.150 nan 0.000 0.472 38 E N 0.642 120.843 120.200 0.002 0.000 2.086 38 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 38 E C 1.213 177.811 176.600 -0.002 0.000 1.012 38 E CA 1.577 57.976 56.400 -0.001 0.000 0.812 38 E CB -0.307 29.394 29.700 0.001 0.000 0.743 38 E HN 0.663 nan 8.360 nan 0.000 0.453 39 D N 0.884 121.285 120.400 0.002 0.000 2.133 39 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 39 D C 2.236 178.540 176.300 0.006 0.000 1.001 39 D CA 1.759 55.761 54.000 0.003 0.000 0.844 39 D CB -0.518 40.285 40.800 0.005 0.000 0.944 39 D HN 0.408 nan 8.370 nan 0.000 0.447 40 I N -1.111 119.463 120.570 0.008 0.000 2.335 40 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 40 I C 2.374 178.504 176.117 0.021 0.000 1.129 40 I CA 1.254 62.563 61.300 0.016 0.000 1.402 40 I CB -0.496 37.513 38.000 0.015 0.000 1.069 40 I HN -0.050 nan 8.210 nan 0.000 0.424 41 L N 1.531 122.758 121.223 0.007 0.000 2.044 41 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 41 L C 2.896 179.760 176.870 -0.009 0.000 1.075 41 L CA 1.358 56.196 54.840 -0.005 0.000 0.747 41 L CB -1.129 40.910 42.059 -0.033 0.000 0.903 41 L HN 0.392 nan 8.230 nan 0.000 0.435 42 G N -0.373 108.422 108.800 -0.009 0.000 2.499 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 42 G C 1.388 176.292 174.900 0.007 0.000 1.109 42 G CA 0.730 45.826 45.100 -0.007 0.000 0.749 42 G HN 0.439 nan 8.290 nan 0.000 0.568 43 E N -0.442 119.769 120.200 0.018 0.000 2.024 43 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 43 E C 2.322 178.953 176.600 0.052 0.000 0.974 43 E CA 0.156 56.574 56.400 0.030 0.000 0.810 43 E CB -0.078 29.640 29.700 0.029 0.000 0.775 43 E HN 0.371 nan 8.360 nan 0.000 0.453 44 I N 1.716 122.331 120.570 0.075 0.000 2.394 44 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 44 I C 2.482 178.716 176.117 0.194 0.000 1.136 44 I CA 1.500 62.885 61.300 0.142 0.000 1.425 44 I CB -0.026 38.088 38.000 0.191 0.000 1.079 44 I HN 0.260 nan 8.210 nan 0.000 0.425 45 T N -2.498 112.100 114.554 0.074 0.000 2.814 45 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 45 T C 1.561 176.272 174.700 0.019 0.000 1.037 45 T CA 0.789 62.876 62.100 -0.022 0.000 1.143 45 T CB -0.098 68.664 68.868 -0.176 0.000 0.866 45 T HN 0.473 nan 8.240 nan 0.000 0.431 46 G N 1.395 110.201 108.800 0.010 0.000 2.143 46 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.175 46 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.175 46 G C -0.189 174.710 174.900 -0.001 0.000 1.004 46 G CA 0.204 45.314 45.100 0.016 0.000 0.671 46 G HN 1.052 nan 8.290 nan 0.000 0.512 47 Q N -1.373 118.416 119.800 -0.017 0.000 2.893 47 Q HA 0.804 5.144 4.340 -0.000 0.000 0.331 47 Q C -0.474 175.511 176.000 -0.024 0.000 0.893 47 Q CA -1.290 54.501 55.803 -0.020 0.000 0.783 47 Q CB 0.711 29.432 28.738 -0.028 0.000 1.440 47 Q HN 0.154 nan 8.270 nan 0.000 0.508 48 M N 2.269 121.855 119.600 -0.023 0.000 2.216 48 M HA 0.449 4.929 4.480 -0.000 0.000 0.356 48 M C -2.146 174.137 176.300 -0.029 0.000 1.205 48 M CA -1.626 53.661 55.300 -0.021 0.000 1.122 48 M CB 1.305 33.896 32.600 -0.015 0.000 1.571 48 M HN 0.585 nan 8.290 nan 0.000 0.464 49 P HA 0.573 nan 4.420 nan 0.000 0.287 49 P C -1.554 175.734 177.300 -0.019 0.000 1.296 49 P CA -0.492 62.592 63.100 -0.027 0.000 0.811 49 P CB 1.229 32.916 31.700 -0.022 0.000 1.211 50 V N -2.933 116.972 119.914 -0.016 0.000 2.932 50 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 50 V C 0.195 176.286 176.094 -0.005 0.000 1.147 50 V CA -1.264 61.029 62.300 -0.012 0.000 0.951 50 V CB 1.757 33.570 31.823 -0.018 0.000 1.031 50 V HN 0.387 nan 8.190 nan 0.000 0.426 51 R N 1.248 121.747 120.500 -0.003 0.000 2.924 51 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 51 R C -0.062 176.239 176.300 0.000 0.000 1.012 51 R CA 0.281 56.382 56.100 0.002 0.000 1.171 51 R CB 0.130 30.430 30.300 0.000 0.000 1.086 51 R HN 0.945 nan 8.270 nan 0.000 0.489 52 T N 2.174 116.731 114.554 0.006 0.000 3.050 52 T HA 0.288 4.638 4.350 -0.000 0.000 0.310 52 T C 0.189 174.886 174.700 -0.004 0.000 0.978 52 T CA -0.721 61.380 62.100 0.001 0.000 1.013 52 T CB 1.935 70.819 68.868 0.026 0.000 1.000 52 T HN 0.281 nan 8.240 nan 0.000 0.447 53 K N 1.734 122.126 120.400 -0.014 0.000 2.959 53 K HA 0.866 5.186 4.320 -0.000 0.000 0.336 53 K C 0.300 176.887 176.600 -0.021 0.000 0.984 53 K CA -0.757 55.520 56.287 -0.017 0.000 1.325 53 K CB 0.299 32.788 32.500 -0.019 0.000 1.390 53 K HN 0.686 nan 8.250 nan 0.000 0.615 54 A N -0.240 122.565 122.820 -0.025 0.000 2.490 54 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 54 A C -1.795 175.772 177.584 -0.029 0.000 1.047 54 A CA -0.790 51.231 52.037 -0.028 0.000 0.632 54 A CB 1.063 20.044 19.000 -0.031 0.000 1.323 54 A HN 0.445 nan 8.150 nan 0.000 0.448 55 K N 0.178 120.562 120.400 -0.028 0.000 2.482 55 K HA 0.787 5.107 4.320 -0.000 0.000 0.257 55 K C -1.191 175.393 176.600 -0.026 0.000 0.969 55 K CA -0.872 55.399 56.287 -0.026 0.000 0.842 55 K CB 2.199 34.685 32.500 -0.022 0.000 1.359 55 K HN 0.860 nan 8.250 nan 0.000 0.441 56 R N 0.010 120.495 120.500 -0.025 0.000 1.134 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.422 56 R C -0.968 175.314 176.300 -0.030 0.000 1.353 56 R CA 0.339 56.425 56.100 -0.024 0.000 1.224 56 R CB -1.197 29.092 30.300 -0.018 0.000 3.509 56 R HN 0.712 nan 8.270 nan 0.000 0.499 57 T N 2.866 117.402 114.554 -0.030 0.000 2.928 57 T HA 0.328 4.678 4.350 -0.000 0.000 0.305 57 T C 0.301 174.983 174.700 -0.028 0.000 1.035 57 T CA -0.327 61.751 62.100 -0.037 0.000 1.145 57 T CB 0.754 69.602 68.868 -0.032 0.000 0.963 57 T HN 0.287 nan 8.240 nan 0.000 0.545 58 V N 2.639 122.533 119.914 -0.035 0.000 2.540 58 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 58 V C 1.420 177.514 176.094 0.000 0.000 1.035 58 V CA -0.836 61.454 62.300 -0.016 0.000 0.873 58 V CB 1.689 33.501 31.823 -0.018 0.000 0.992 58 V HN 1.038 nan 8.190 nan 0.000 0.428 59 G N 2.467 111.278 108.800 0.018 0.000 2.586 59 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 59 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 59 G C 0.613 175.558 174.900 0.075 0.000 1.128 59 G CA 0.534 45.659 45.100 0.042 0.000 0.774 59 G HN 0.909 nan 8.290 nan 0.000 0.543 60 E N -0.476 119.766 120.200 0.070 0.000 2.341 60 E HA 0.264 4.613 4.350 -0.000 0.000 0.279 60 E C -0.330 176.378 176.600 0.180 0.000 1.395 60 E CA -1.354 55.109 56.400 0.105 0.000 1.648 60 E CB -0.754 28.985 29.700 0.065 0.000 1.524 60 E HN 0.146 nan 8.360 nan 0.000 0.462 61 F N 2.185 122.147 119.950 0.019 0.000 2.635 61 F HA -0.269 4.258 4.527 -0.000 0.000 0.228 61 F C -0.578 175.237 175.800 0.025 0.000 1.029 61 F CA 0.776 58.791 58.000 0.025 0.000 0.907 61 F CB -0.182 38.839 39.000 0.036 0.000 0.893 61 F HN 0.422 nan 8.300 nan 0.000 0.845 62 D N 3.436 123.731 120.400 -0.175 0.000 3.100 62 D HA 0.143 4.783 4.640 -0.000 0.000 0.350 62 D C 1.095 177.287 176.300 -0.181 0.000 1.310 62 D CA 0.302 54.199 54.000 -0.171 0.000 0.741 62 D CB -0.224 40.536 40.800 -0.067 0.000 1.248 62 D HN 0.511 nan 8.370 nan 0.000 0.527 63 I N -1.960 118.441 120.570 -0.282 0.000 2.333 63 I HA 0.156 4.326 4.170 -0.000 0.000 0.246 63 I C 1.332 177.359 176.117 -0.149 0.000 1.106 63 I CA 0.151 61.336 61.300 -0.191 0.000 1.411 63 I CB -0.079 37.798 38.000 -0.204 0.000 1.082 63 I HN -0.166 nan 8.210 nan 0.000 0.420 64 R N 2.846 123.239 120.500 -0.178 0.000 2.457 64 R HA -0.065 4.275 4.340 -0.000 0.000 0.335 64 R C 1.249 177.499 176.300 -0.084 0.000 1.003 64 R CA 0.263 56.293 56.100 -0.115 0.000 1.003 64 R CB 0.309 30.541 30.300 -0.113 0.000 0.950 64 R HN 0.504 nan 8.270 nan 0.000 0.428 65 E N 3.141 123.303 120.200 -0.062 0.000 1.997 65 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 65 E C 0.308 176.884 176.600 -0.040 0.000 1.011 65 E CA 1.383 57.754 56.400 -0.047 0.000 0.847 65 E CB -0.188 29.489 29.700 -0.038 0.000 0.787 65 E HN 0.756 nan 8.360 nan 0.000 0.472 66 G N 1.809 110.589 108.800 -0.033 0.000 2.519 66 G HA2 0.234 4.194 3.960 -0.000 0.000 0.306 66 G HA3 0.234 4.194 3.960 -0.000 0.000 0.306 66 G C -1.233 173.651 174.900 -0.025 0.000 0.965 66 G CA 0.028 45.112 45.100 -0.027 0.000 1.291 66 G HN 0.401 nan 8.290 nan 0.000 0.450 67 D N 1.545 121.930 120.400 -0.024 0.000 2.803 67 D HA 0.279 4.919 4.640 -0.000 0.000 0.218 67 D C -3.239 173.055 176.300 -0.009 0.000 1.245 67 D CA -2.141 51.849 54.000 -0.017 0.000 0.821 67 D CB 1.193 41.979 40.800 -0.025 0.000 1.626 67 D HN -0.010 nan 8.370 nan 0.000 0.487 68 P HA 0.135 nan 4.420 nan 0.000 0.255 68 P C 0.262 177.572 177.300 0.015 0.000 1.173 68 P CA 0.359 63.465 63.100 0.011 0.000 0.780 68 P CB 0.409 32.120 31.700 0.018 0.000 0.758 69 I N 1.576 122.150 120.570 0.006 0.000 3.971 69 I HA 0.257 4.427 4.170 -0.000 0.000 0.303 69 I C 1.271 177.389 176.117 0.003 0.000 1.233 69 I CA 0.455 61.750 61.300 -0.009 0.000 1.346 69 I CB 0.474 38.461 38.000 -0.022 0.000 1.273 69 I HN 0.414 nan 8.210 nan 0.000 0.448 70 G N 0.504 109.321 108.800 0.027 0.000 2.782 70 G HA2 0.787 4.747 3.960 -0.000 0.000 0.304 70 G HA3 0.787 4.747 3.960 -0.000 0.000 0.304 70 G C -1.903 173.028 174.900 0.052 0.000 1.315 70 G CA -0.072 45.057 45.100 0.047 0.000 0.791 70 G HN 0.164 nan 8.290 nan 0.000 0.519 71 A N -0.190 122.672 122.820 0.070 0.000 2.512 71 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 71 A C -0.544 177.081 177.584 0.068 0.000 1.054 71 A CA -0.385 51.679 52.037 0.046 0.000 0.756 71 A CB 1.269 20.279 19.000 0.016 0.000 1.293 71 A HN 1.122 nan 8.150 nan 0.000 0.395 72 K N 0.390 120.816 120.400 0.044 0.000 2.280 72 K HA 0.916 5.236 4.320 -0.000 0.000 0.234 72 K C -1.119 175.465 176.600 -0.027 0.000 1.028 72 K CA -0.885 55.421 56.287 0.031 0.000 0.882 72 K CB 2.144 34.635 32.500 -0.014 0.000 1.194 72 K HN 0.434 nan 8.250 nan 0.000 0.458 73 V N 1.095 120.971 119.914 -0.062 0.000 2.612 73 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 73 V C -1.027 174.996 176.094 -0.118 0.000 1.059 73 V CA -0.863 61.379 62.300 -0.096 0.000 0.886 73 V CB 1.932 33.674 31.823 -0.136 0.000 1.007 73 V HN 0.996 nan 8.190 nan 0.000 0.426 74 T N 3.355 117.854 114.554 -0.092 0.000 2.832 74 T HA 0.673 5.023 4.350 -0.000 0.000 0.313 74 T C -0.461 174.190 174.700 -0.082 0.000 1.035 74 T CA -0.391 61.659 62.100 -0.083 0.000 0.950 74 T CB 0.235 69.071 68.868 -0.053 0.000 0.984 74 T HN 0.365 nan 8.240 nan 0.000 0.486 75 L N 4.372 125.530 121.223 -0.109 0.000 2.260 75 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 75 L C 0.729 177.581 176.870 -0.030 0.000 1.057 75 L CA -0.668 54.119 54.840 -0.089 0.000 0.811 75 L CB 0.692 42.655 42.059 -0.160 0.000 1.184 75 L HN 0.530 nan 8.230 nan 0.000 0.429 76 R N 2.037 122.534 120.500 -0.005 0.000 2.854 76 R HA 0.599 4.938 4.340 -0.000 0.000 0.271 76 R C -0.654 175.668 176.300 0.036 0.000 0.996 76 R CA -0.946 55.167 56.100 0.021 0.000 0.961 76 R CB 1.695 32.007 30.300 0.019 0.000 1.182 76 R HN 0.641 nan 8.270 nan 0.000 0.479 77 D N 0.521 120.951 120.400 0.050 0.000 3.955 77 D HA -0.289 4.351 4.640 -0.000 0.000 0.142 77 D C 0.808 177.149 176.300 0.068 0.000 0.877 77 D CA 1.905 55.938 54.000 0.057 0.000 1.100 77 D CB -0.416 40.411 40.800 0.044 0.000 0.533 77 D HN 0.772 nan 8.370 nan 0.000 0.546 78 E N -0.594 119.643 120.200 0.061 0.000 2.028 78 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 78 E C 2.167 178.814 176.600 0.079 0.000 0.988 78 E CA 1.254 57.695 56.400 0.069 0.000 0.799 78 E CB -0.135 29.598 29.700 0.056 0.000 0.755 78 E HN 0.322 nan 8.360 nan 0.000 0.447 79 M N 0.611 120.249 119.600 0.063 0.000 2.192 79 M HA -0.227 4.253 4.480 -0.000 0.000 0.256 79 M C 2.363 178.722 176.300 0.099 0.000 1.076 79 M CA 1.451 56.789 55.300 0.064 0.000 1.075 79 M CB -0.991 31.623 32.600 0.024 0.000 1.368 79 M HN 0.158 nan 8.290 nan 0.000 0.406 80 A N -0.071 122.807 122.820 0.096 0.000 1.874 80 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 80 A C 2.070 179.789 177.584 0.225 0.000 1.189 80 A CA 1.309 53.431 52.037 0.142 0.000 0.615 80 A CB -0.531 18.529 19.000 0.099 0.000 0.830 80 A HN 0.542 nan 8.150 nan 0.000 0.443 81 E N 0.002 120.303 120.200 0.168 0.000 2.051 81 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 81 E C 1.955 178.645 176.600 0.149 0.000 0.991 81 E CA 1.416 57.911 56.400 0.158 0.000 0.799 81 E CB -0.257 29.520 29.700 0.127 0.000 0.748 81 E HN 0.708 nan 8.360 nan 0.000 0.449 82 E N 0.091 120.374 120.200 0.139 0.000 2.160 82 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 82 E C 1.787 178.469 176.600 0.137 0.000 0.991 82 E CA 0.870 57.340 56.400 0.116 0.000 0.810 82 E CB -0.156 29.606 29.700 0.104 0.000 0.742 82 E HN 0.219 nan 8.360 nan 0.000 0.466 83 F N 0.828 120.806 119.950 0.047 0.000 2.234 83 F HA -0.024 4.503 4.527 -0.000 0.000 0.296 83 F C 1.749 177.589 175.800 0.066 0.000 1.089 83 F CA 0.866 58.893 58.000 0.046 0.000 1.343 83 F CB 0.075 39.096 39.000 0.035 0.000 1.040 83 F HN -0.104 nan 8.300 nan 0.000 0.498 84 L N 0.023 121.294 121.223 0.080 0.000 2.291 84 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 84 L C 2.352 179.206 176.870 -0.027 0.000 1.120 84 L CA 0.876 55.728 54.840 0.021 0.000 0.799 84 L CB -0.693 41.474 42.059 0.180 0.000 0.925 84 L HN 0.247 nan 8.230 nan 0.000 0.446 85 Q N -0.471 119.322 119.800 -0.011 0.000 2.181 85 Q HA -0.195 4.145 4.340 -0.000 0.000 0.205 85 Q C 2.066 178.022 176.000 -0.073 0.000 0.980 85 Q CA 2.189 57.983 55.803 -0.016 0.000 0.862 85 Q CB 0.007 28.741 28.738 -0.006 0.000 0.905 85 Q HN 0.660 nan 8.270 nan 0.000 0.429 86 T N -3.072 111.397 114.554 -0.141 0.000 3.046 86 T HA 0.252 4.602 4.350 -0.000 0.000 0.242 86 T C 1.986 176.566 174.700 -0.201 0.000 1.018 86 T CA 0.405 62.409 62.100 -0.160 0.000 1.131 86 T CB -0.180 68.589 68.868 -0.164 0.000 0.904 86 T HN 0.184 nan 8.240 nan 0.000 0.459 87 A N 1.931 124.527 122.820 -0.374 0.000 1.908 87 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 87 A C 2.378 179.960 177.584 -0.004 0.000 1.181 87 A CA 1.301 53.154 52.037 -0.307 0.000 0.627 87 A CB -1.084 17.501 19.000 -0.692 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.445 88 L N -0.669 120.549 121.223 -0.008 0.000 1.994 88 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 88 L C -0.296 176.526 176.870 -0.081 0.000 1.071 88 L CA 1.675 56.496 54.840 -0.032 0.000 0.745 88 L CB -1.495 40.574 42.059 0.017 0.000 0.892 88 L HN 0.241 nan 8.230 nan 0.000 0.431 89 P HA -0.177 nan 4.420 nan 0.000 0.216 89 P C 1.586 178.860 177.300 -0.044 0.000 1.150 89 P CA 1.230 64.300 63.100 -0.050 0.000 0.837 89 P CB -0.001 31.670 31.700 -0.047 0.000 0.786 90 L N -2.149 119.058 121.223 -0.028 0.000 2.700 90 L HA 0.066 4.406 4.340 -0.000 0.000 0.240 90 L C 0.795 177.678 176.870 0.022 0.000 1.162 90 L CA 0.009 54.850 54.840 0.002 0.000 0.874 90 L CB -0.890 41.181 42.059 0.019 0.000 1.001 90 L HN -0.040 nan 8.230 nan 0.000 0.447 91 A N -0.084 122.715 122.820 -0.035 0.000 2.488 91 A HA 0.504 4.824 4.320 -0.000 0.000 0.298 91 A C -0.630 176.882 177.584 -0.120 0.000 1.044 91 A CA -0.631 51.371 52.037 -0.058 0.000 0.693 91 A CB 1.006 19.962 19.000 -0.075 0.000 1.272 91 A HN 0.188 nan 8.150 nan 0.000 0.402 92 E N 2.236 122.399 120.200 -0.062 0.000 2.152 92 E HA 0.374 4.724 4.350 -0.000 0.000 0.285 92 E C -0.646 175.915 176.600 -0.065 0.000 1.043 92 E CA -0.155 56.213 56.400 -0.054 0.000 0.839 92 E CB 0.853 30.542 29.700 -0.018 0.000 1.069 92 E HN 0.552 nan 8.360 nan 0.000 0.399 93 L N 2.271 123.444 121.223 -0.083 0.000 2.436 93 L HA 0.483 4.823 4.340 -0.000 0.000 0.265 93 L C 0.338 177.212 176.870 0.005 0.000 1.168 93 L CA -0.314 54.488 54.840 -0.063 0.000 0.815 93 L CB 0.743 42.758 42.059 -0.073 0.000 1.109 93 L HN 0.568 nan 8.230 nan 0.000 0.462 94 A N 1.179 124.025 122.820 0.044 0.000 2.485 94 A HA 0.594 4.914 4.320 -0.000 0.000 0.292 94 A C 0.520 178.196 177.584 0.155 0.000 1.147 94 A CA -0.405 51.676 52.037 0.075 0.000 0.750 94 A CB 1.332 20.367 19.000 0.059 0.000 1.331 94 A HN 0.721 nan 8.150 nan 0.000 0.419 95 T N 0.839 115.467 114.554 0.124 0.000 2.668 95 T HA -0.116 4.234 4.350 -0.000 0.000 0.262 95 T C 2.150 176.967 174.700 0.194 0.000 1.045 95 T CA 2.308 64.495 62.100 0.145 0.000 1.152 95 T CB -0.511 68.396 68.868 0.065 0.000 0.864 95 T HN 1.130 nan 8.240 nan 0.000 0.419 96 S N 1.632 117.408 115.700 0.126 0.000 2.493 96 S HA -0.120 4.350 4.470 -0.000 0.000 0.243 96 S C 1.752 176.428 174.600 0.127 0.000 0.991 96 S CA 0.758 59.026 58.200 0.114 0.000 0.957 96 S CB -0.623 62.623 63.200 0.076 0.000 0.756 96 S HN 0.469 nan 8.310 nan 0.000 0.521 97 Q N -0.169 119.708 119.800 0.128 0.000 2.515 97 Q HA 0.230 4.570 4.340 -0.000 0.000 0.214 97 Q C -0.961 175.001 176.000 -0.064 0.000 0.971 97 Q CA 0.233 56.061 55.803 0.042 0.000 0.952 97 Q CB -0.011 28.722 28.738 -0.007 0.000 0.999 97 Q HN 0.611 nan 8.270 nan 0.000 0.524 98 F N 0.075 120.078 119.950 0.089 0.000 2.458 98 F HA 0.178 4.705 4.527 -0.000 0.000 0.336 98 F C 0.373 176.224 175.800 0.085 0.000 1.114 98 F CA -1.353 56.702 58.000 0.092 0.000 0.987 98 F CB 1.276 40.284 39.000 0.014 0.000 1.130 98 F HN -0.117 nan 8.300 nan 0.000 0.458 99 D N 1.549 122.111 120.400 0.270 0.000 2.358 99 D HA 0.044 4.684 4.640 -0.000 0.000 0.244 99 D C 0.795 177.198 176.300 0.172 0.000 1.163 99 D CA -0.035 54.072 54.000 0.178 0.000 0.945 99 D CB 0.878 41.763 40.800 0.142 0.000 1.152 99 D HN 0.506 nan 8.370 nan 0.000 0.451 100 D N 0.864 121.332 120.400 0.112 0.000 2.264 100 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 100 D C 0.606 176.950 176.300 0.073 0.000 0.966 100 D CA 1.010 55.059 54.000 0.082 0.000 0.864 100 D CB 0.069 40.905 40.800 0.060 0.000 0.933 100 D HN 0.373 nan 8.370 nan 0.000 0.499 101 T N -0.105 114.499 114.554 0.083 0.000 3.223 101 T HA 0.343 4.693 4.350 -0.000 0.000 0.259 101 T C 1.024 175.770 174.700 0.077 0.000 1.015 101 T CA 0.182 62.320 62.100 0.063 0.000 0.908 101 T CB 0.527 69.429 68.868 0.056 0.000 1.054 101 T HN 0.237 nan 8.240 nan 0.000 0.567 102 G N 2.332 111.213 108.800 0.135 0.000 2.351 102 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.297 102 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.297 102 G C -0.445 174.644 174.900 0.315 0.000 1.054 102 G CA -0.485 44.743 45.100 0.214 0.000 1.123 102 G HN 0.604 nan 8.290 nan 0.000 0.512 103 N N -0.848 118.060 118.700 0.347 0.000 2.242 103 N HA 0.821 5.561 4.740 -0.000 0.000 0.292 103 N C -0.491 175.216 175.510 0.328 0.000 1.125 103 N CA -0.949 52.293 53.050 0.321 0.000 0.783 103 N CB 1.808 40.378 38.487 0.139 0.000 1.558 103 N HN 0.482 nan 8.380 nan 0.000 0.472 104 F N -1.393 118.505 119.950 -0.087 0.000 2.591 104 F HA 0.746 5.273 4.527 -0.000 0.000 0.309 104 F C -0.630 175.157 175.800 -0.022 0.000 1.098 104 F CA -1.005 56.870 58.000 -0.207 0.000 0.937 104 F CB 1.792 40.384 39.000 -0.680 0.000 1.250 104 F HN 0.302 nan 8.300 nan 0.000 0.447 105 S N 3.182 118.896 115.700 0.024 0.000 2.513 105 S HA 0.859 5.329 4.470 -0.000 0.000 0.299 105 S C -1.318 173.358 174.600 0.128 0.000 1.087 105 S CA -0.568 57.593 58.200 -0.064 0.000 1.012 105 S CB 1.067 64.226 63.200 -0.068 0.000 1.044 105 S HN 0.777 nan 8.310 nan 0.000 0.485 106 F N 1.346 121.271 119.950 -0.040 0.000 2.574 106 F HA 0.884 5.411 4.527 -0.000 0.000 0.313 106 F C 0.121 175.926 175.800 0.009 0.000 1.130 106 F CA -0.163 57.839 58.000 0.003 0.000 0.936 106 F CB 1.100 40.121 39.000 0.034 0.000 1.219 106 F HN 1.023 nan 8.300 nan 0.000 0.445 129 D N 2.338 122.660 120.400 -0.130 0.000 2.527 129 D HA 0.747 5.387 4.640 -0.000 0.000 0.233 129 D C -1.295 174.886 176.300 -0.199 0.000 1.063 129 D CA -0.239 53.681 54.000 -0.133 0.000 0.880 129 D CB 2.947 43.728 40.800 -0.031 0.000 1.457 129 D HN 0.184 nan 8.370 nan 0.000 0.475 130 V N 1.290 120.940 119.914 -0.441 0.000 2.524 130 V HA 0.522 4.642 4.120 -0.000 0.000 0.297 130 V C -0.665 174.999 176.094 -0.717 0.000 1.035 130 V CA -0.599 61.351 62.300 -0.584 0.000 0.867 130 V CB 1.910 33.251 31.823 -0.803 0.000 1.004 130 V HN 0.626 nan 8.190 nan 0.000 0.426 131 T N 4.013 118.323 114.554 -0.407 0.000 2.824 131 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 131 T C -0.463 174.045 174.700 -0.319 0.000 0.993 131 T CA -0.521 61.362 62.100 -0.362 0.000 0.967 131 T CB 1.935 70.673 68.868 -0.216 0.000 0.960 131 T HN 0.333 nan 8.240 nan 0.000 0.441 132 V N 3.793 123.430 119.914 -0.463 0.000 2.417 132 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 132 V C 0.188 176.205 176.094 -0.128 0.000 1.024 132 V CA -0.965 61.152 62.300 -0.306 0.000 0.861 132 V CB 1.513 33.076 31.823 -0.433 0.000 0.985 132 V HN 0.865 nan 8.190 nan 0.000 0.436 133 N N 5.252 123.931 118.700 -0.035 0.000 2.501 133 N HA 0.504 5.244 4.740 -0.000 0.000 0.245 133 N C -1.145 174.367 175.510 0.003 0.000 0.974 133 N CA -0.438 52.608 53.050 -0.006 0.000 0.941 133 N CB 0.918 39.393 38.487 -0.021 0.000 1.122 133 N HN 0.574 nan 8.380 nan 0.000 0.507 134 L N 2.723 123.964 121.223 0.031 0.000 2.344 134 L HA 0.717 5.057 4.340 -0.000 0.000 0.272 134 L C -0.153 176.611 176.870 -0.177 0.000 1.035 134 L CA -0.775 54.049 54.840 -0.027 0.000 0.807 134 L CB 1.874 43.976 42.059 0.073 0.000 1.237 134 L HN 0.210 nan 8.230 nan 0.000 0.442 135 V N 1.587 121.351 119.914 -0.250 0.000 3.236 135 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 135 V C -1.168 174.783 176.094 -0.239 0.000 1.491 135 V CA -0.721 61.390 62.300 -0.316 0.000 1.037 135 V CB 2.813 34.261 31.823 -0.625 0.000 1.160 135 V HN 0.720 nan 8.190 nan 0.000 0.453 136 R N 4.098 124.492 120.500 -0.175 0.000 2.390 136 R HA 0.333 4.673 4.340 -0.000 0.000 0.291 136 R C -1.696 174.650 176.300 0.076 0.000 1.070 136 R CA -1.111 54.921 56.100 -0.114 0.000 1.014 136 R CB 0.887 31.003 30.300 -0.307 0.000 1.007 136 R HN 0.557 nan 8.270 nan 0.000 0.466 137 P HA -0.295 nan 4.420 nan 0.000 0.235 137 P C 0.589 177.958 177.300 0.115 0.000 1.024 137 P CA 1.950 65.096 63.100 0.077 0.000 1.059 137 P CB -0.013 31.726 31.700 0.065 0.000 0.714 138 G N -2.771 106.120 108.800 0.152 0.000 3.636 138 G HA2 0.040 4.000 3.960 -0.000 0.000 0.260 138 G HA3 0.040 4.000 3.960 -0.000 0.000 0.260 138 G C 0.171 175.158 174.900 0.146 0.000 1.014 138 G CA -0.215 44.940 45.100 0.091 0.000 1.797 138 G HN 0.191 nan 8.290 nan 0.000 0.637 139 Y N 0.763 121.077 120.300 0.024 0.000 2.546 139 Y HA 0.097 4.647 4.550 -0.000 0.000 0.287 139 Y C 2.421 178.323 175.900 0.003 0.000 1.158 139 Y CA -0.077 58.035 58.100 0.021 0.000 1.307 139 Y CB 0.097 38.573 38.460 0.027 0.000 1.036 139 Y HN 0.438 nan 8.280 nan 0.000 0.532 140 R N -0.676 119.840 120.500 0.026 0.000 2.189 140 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 140 R C 1.575 177.815 176.300 -0.100 0.000 1.092 140 R CA 1.290 57.358 56.100 -0.054 0.000 0.989 140 R CB -0.228 30.065 30.300 -0.011 0.000 0.876 140 R HN 0.247 nan 8.270 nan 0.000 0.457 141 V N 0.782 120.646 119.914 -0.083 0.000 2.392 141 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 141 V C 2.174 178.194 176.094 -0.123 0.000 1.059 141 V CA 2.008 64.257 62.300 -0.085 0.000 1.051 141 V CB -0.464 31.317 31.823 -0.069 0.000 0.658 141 V HN 0.534 nan 8.190 nan 0.000 0.455 142 A N -1.701 120.993 122.820 -0.209 0.000 2.308 142 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 142 A C 1.961 179.367 177.584 -0.296 0.000 1.216 142 A CA 0.192 52.081 52.037 -0.247 0.000 0.864 142 A CB 0.035 18.864 19.000 -0.284 0.000 0.902 142 A HN 0.318 nan 8.150 nan 0.000 0.499 143 K N 0.398 120.615 120.400 -0.305 0.000 2.367 143 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 143 K C 0.986 177.509 176.600 -0.128 0.000 1.060 143 K CA 0.093 56.240 56.287 -0.234 0.000 1.022 143 K CB 0.228 32.576 32.500 -0.254 0.000 0.894 143 K HN 0.775 nan 8.250 nan 0.000 0.540 144 R N 0.659 121.095 120.500 -0.107 0.000 2.783 144 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 144 R C -0.070 176.194 176.300 -0.058 0.000 1.223 144 R CA -0.013 56.046 56.100 -0.069 0.000 1.173 144 R CB 0.243 30.509 30.300 -0.057 0.000 1.157 144 R HN -0.288 nan 8.270 nan 0.000 0.600 145 D N -0.466 119.908 120.400 -0.043 0.000 2.566 145 D HA 0.047 4.687 4.640 -0.000 0.000 0.253 145 D C -0.215 176.065 176.300 -0.033 0.000 0.992 145 D CA 0.871 54.849 54.000 -0.036 0.000 0.940 145 D CB 0.059 40.841 40.800 -0.029 0.000 1.095 145 D HN 0.357 nan 8.370 nan 0.000 0.480 146 K N 1.205 121.587 120.400 -0.030 0.000 2.412 146 K HA 0.426 4.746 4.320 -0.000 0.000 0.281 146 K C 0.344 176.926 176.600 -0.030 0.000 1.027 146 K CA 0.140 56.411 56.287 -0.026 0.000 0.989 146 K CB 0.817 33.303 32.500 -0.022 0.000 0.935 146 K HN 0.082 nan 8.250 nan 0.000 0.475 147 A N 2.193 124.997 122.820 -0.027 0.000 2.352 147 A HA -0.210 4.110 4.320 -0.000 0.000 0.286 147 A C 0.599 178.162 177.584 -0.034 0.000 1.415 147 A CA 0.930 52.951 52.037 -0.027 0.000 0.784 147 A CB -2.106 16.880 19.000 -0.023 0.000 1.065 147 A HN 0.802 nan 8.150 nan 0.000 0.378 148 S N -1.189 114.487 115.700 -0.040 0.000 2.580 148 S HA 0.663 5.133 4.470 -0.000 0.000 0.266 148 S C 0.136 174.708 174.600 -0.047 0.000 1.354 148 S CA 0.232 58.400 58.200 -0.052 0.000 1.008 148 S CB 1.206 64.368 63.200 -0.062 0.000 0.898 148 S HN 1.049 nan 8.310 nan 0.000 0.555 149 R N -0.352 120.116 120.500 -0.054 0.000 2.680 149 R HA 0.536 4.876 4.340 -0.000 0.000 0.269 149 R C -0.969 175.307 176.300 -0.041 0.000 1.026 149 R CA -0.262 55.814 56.100 -0.040 0.000 0.889 149 R CB 2.074 32.352 30.300 -0.036 0.000 1.241 149 R HN 0.815 nan 8.270 nan 0.000 0.463 150 S N 2.886 118.573 115.700 -0.021 0.000 2.565 150 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 150 S C 0.147 174.757 174.600 0.017 0.000 1.309 150 S CA -0.620 57.578 58.200 -0.003 0.000 1.043 150 S CB 0.311 63.516 63.200 0.009 0.000 0.939 150 S HN 0.405 nan 8.310 nan 0.000 0.504 151 I N 5.688 126.291 120.570 0.055 0.000 2.598 151 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 151 I C -1.847 174.321 176.117 0.084 0.000 1.140 151 I CA -2.039 59.314 61.300 0.088 0.000 1.420 151 I CB -0.255 37.859 38.000 0.190 0.000 1.387 151 I HN 0.479 nan 8.210 nan 0.000 0.553 152 P HA 0.054 nan 4.420 nan 0.000 0.267 152 P C 1.146 178.499 177.300 0.088 0.000 1.200 152 P CA -0.035 63.106 63.100 0.067 0.000 0.772 152 P CB 0.393 32.129 31.700 0.060 0.000 0.855 153 T N -0.204 114.388 114.554 0.064 0.000 2.778 153 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 153 T C 1.271 176.006 174.700 0.058 0.000 1.050 153 T CA 1.399 63.533 62.100 0.057 0.000 1.137 153 T CB -0.500 68.392 68.868 0.040 0.000 0.860 153 T HN 0.246 nan 8.240 nan 0.000 0.468 154 K N 0.636 121.077 120.400 0.069 0.000 2.025 154 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 154 K C 2.209 178.855 176.600 0.078 0.000 1.049 154 K CA 1.444 57.770 56.287 0.066 0.000 0.933 154 K CB -0.654 31.890 32.500 0.073 0.000 0.714 154 K HN 0.558 nan 8.250 nan 0.000 0.438 155 H N 0.350 119.435 119.070 0.024 0.000 2.556 155 H HA 0.152 4.708 4.556 -0.000 0.000 0.268 155 H C -0.232 175.105 175.328 0.015 0.000 0.996 155 H CA 0.052 56.114 56.048 0.022 0.000 1.157 155 H CB 0.340 30.120 29.762 0.031 0.000 1.355 155 H HN -0.142 nan 8.280 nan 0.000 0.597 156 R N 1.219 121.759 120.500 0.068 0.000 2.401 156 R HA 0.044 4.384 4.340 -0.000 0.000 0.299 156 R C -0.397 175.880 176.300 -0.038 0.000 1.064 156 R CA -0.581 55.538 56.100 0.031 0.000 1.000 156 R CB 0.376 30.707 30.300 0.052 0.000 0.973 156 R HN 0.223 nan 8.270 nan 0.000 0.438 157 L N 3.496 124.679 121.223 -0.067 0.000 2.483 157 L HA -0.028 4.312 4.340 -0.000 0.000 0.276 157 L C -0.306 176.539 176.870 -0.040 0.000 1.213 157 L CA 0.613 55.402 54.840 -0.085 0.000 0.843 157 L CB 0.290 42.289 42.059 -0.101 0.000 1.107 157 L HN 0.536 nan 8.230 nan 0.000 0.487 158 N N 4.579 123.248 118.700 -0.051 0.000 2.430 158 N HA 0.470 5.210 4.740 -0.000 0.000 0.298 158 N C -2.148 173.328 175.510 -0.057 0.000 1.130 158 N CA -1.279 51.748 53.050 -0.039 0.000 0.894 158 N CB 0.899 39.358 38.487 -0.047 0.000 1.209 158 N HN 0.345 nan 8.380 nan 0.000 0.503 159 P HA -0.210 nan 4.420 nan 0.000 0.214 159 P C 0.802 177.927 177.300 -0.292 0.000 1.163 159 P CA 1.657 64.693 63.100 -0.107 0.000 0.883 159 P CB 0.139 31.822 31.700 -0.029 0.000 0.788 160 A N -0.302 122.401 122.820 -0.194 0.000 1.877 160 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 160 A C 2.309 179.780 177.584 -0.188 0.000 1.186 160 A CA 2.106 54.023 52.037 -0.200 0.000 0.620 160 A CB -1.680 17.250 19.000 -0.117 0.000 0.822 160 A HN 0.136 nan 8.150 nan 0.000 0.443 161 D N -0.342 119.980 120.400 -0.129 0.000 2.263 161 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 161 D C 2.001 178.249 176.300 -0.086 0.000 0.971 161 D CA 1.101 55.046 54.000 -0.092 0.000 0.867 161 D CB 0.006 40.762 40.800 -0.073 0.000 0.929 161 D HN 0.378 nan 8.370 nan 0.000 0.492 162 A N 0.098 122.832 122.820 -0.143 0.000 1.874 162 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 162 A C 2.536 180.017 177.584 -0.171 0.000 1.189 162 A CA 0.871 52.852 52.037 -0.095 0.000 0.615 162 A CB -0.700 18.258 19.000 -0.070 0.000 0.830 162 A HN 0.142 nan 8.150 nan 0.000 0.443 163 V N 0.406 120.011 119.914 -0.514 0.000 2.282 163 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 163 V C 3.070 179.031 176.094 -0.222 0.000 1.057 163 V CA 2.214 64.188 62.300 -0.543 0.000 1.032 163 V CB -1.466 29.999 31.823 -0.598 0.000 0.645 163 V HN 0.609 nan 8.190 nan 0.000 0.447 164 A N -0.350 122.379 122.820 -0.152 0.000 1.908 164 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 164 A C 2.127 179.690 177.584 -0.034 0.000 1.181 164 A CA 2.275 54.263 52.037 -0.082 0.000 0.627 164 A CB -0.783 18.183 19.000 -0.057 0.000 0.818 164 A HN 0.572 nan 8.150 nan 0.000 0.445 165 F N 0.810 120.694 119.950 -0.111 0.000 2.095 165 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 165 F C 1.927 177.694 175.800 -0.056 0.000 1.104 165 F CA 1.928 59.884 58.000 -0.073 0.000 1.232 165 F CB -0.283 38.687 39.000 -0.050 0.000 0.987 165 F HN 0.202 nan 8.300 nan 0.000 0.475 166 I N 0.214 120.701 120.570 -0.139 0.000 2.202 166 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 166 I C 2.425 178.418 176.117 -0.206 0.000 1.091 166 I CA 1.715 62.899 61.300 -0.194 0.000 1.368 166 I CB -0.806 37.191 38.000 -0.005 0.000 1.058 166 I HN 0.205 nan 8.210 nan 0.000 0.410 167 E N 0.667 120.774 120.200 -0.156 0.000 2.209 167 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 167 E C 1.839 178.339 176.600 -0.166 0.000 0.993 167 E CA 0.995 57.315 56.400 -0.133 0.000 0.819 167 E CB 0.034 29.666 29.700 -0.113 0.000 0.745 167 E HN 0.257 nan 8.360 nan 0.000 0.477 168 S N -0.241 115.324 115.700 -0.224 0.000 2.851 168 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 168 S C -0.504 173.887 174.600 -0.348 0.000 0.958 168 S CA 0.339 58.389 58.200 -0.250 0.000 0.990 168 S CB -0.069 62.992 63.200 -0.231 0.000 0.790 168 S HN 0.155 nan 8.310 nan 0.000 0.509 169 T N 1.309 115.659 114.554 -0.341 0.000 3.318 169 T HA 0.264 4.614 4.350 -0.000 0.000 0.304 169 T C -0.961 173.597 174.700 -0.236 0.000 1.051 169 T CA -0.544 61.300 62.100 -0.426 0.000 1.546 169 T CB -0.443 68.197 68.868 -0.380 0.000 0.875 169 T HN 0.349 nan 8.240 nan 0.000 0.578 170 Y N 1.336 121.588 120.300 -0.081 0.000 3.178 170 Y HA -0.264 4.286 4.550 -0.000 0.000 0.200 170 Y C 0.418 176.282 175.900 -0.059 0.000 1.427 170 Y CA 0.548 58.612 58.100 -0.061 0.000 1.250 170 Y CB -1.779 36.651 38.460 -0.050 0.000 1.421 170 Y HN 0.873 nan 8.280 nan 0.000 0.506 171 D N -3.575 116.853 120.400 0.047 0.000 2.879 171 D HA 0.650 5.290 4.640 -0.000 0.000 0.346 171 D C -0.509 175.778 176.300 -0.022 0.000 1.390 171 D CA -0.476 53.530 54.000 0.009 0.000 0.838 171 D CB 0.670 41.467 40.800 -0.005 0.000 1.416 171 D HN -0.092 nan 8.370 nan 0.000 0.493 172 V N -0.948 118.949 119.914 -0.029 0.000 6.154 172 V HA 0.649 4.769 4.120 -0.000 0.000 0.274 172 V C 0.599 176.668 176.094 -0.042 0.000 1.592 172 V CA 0.368 62.647 62.300 -0.034 0.000 0.638 172 V CB 0.320 32.127 31.823 -0.026 0.000 1.458 172 V HN 0.961 nan 8.190 nan 0.000 0.391 173 E N -1.087 119.093 120.200 -0.033 0.000 4.510 173 E HA 0.353 4.703 4.350 -0.000 0.000 0.137 173 E C -0.199 176.399 176.600 -0.003 0.000 1.210 173 E CA -0.528 55.855 56.400 -0.028 0.000 0.746 173 E CB 0.453 30.122 29.700 -0.051 0.000 2.029 173 E HN 0.127 nan 8.360 nan 0.000 0.467 174 V N 0.000 119.912 119.914 -0.003 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.307 62.300 0.013 0.000 1.235 174 V CB 0.000 31.824 31.823 0.002 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556