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 3ccs_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 0.000 175.814 175.800 0.023 0.000 0.967 10 F CA 0.000 58.028 58.000 0.047 0.000 1.383 10 F CB 0.000 39.063 39.000 0.106 0.000 1.145 11 H N 1.984 120.592 119.070 -0.770 0.000 2.489 11 H HA 0.001 4.557 4.556 -0.000 0.000 0.293 11 H C 1.523 176.688 175.328 -0.272 0.000 1.066 11 H CA 1.619 57.376 56.048 -0.485 0.000 1.305 11 H CB -0.575 28.779 29.762 -0.681 0.000 1.386 11 H HN 0.767 nan 8.280 nan 0.000 0.551 12 E N 0.565 120.283 120.200 -0.803 0.000 2.077 12 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 12 E C 1.351 177.831 176.600 -0.199 0.000 0.989 12 E CA 1.023 57.133 56.400 -0.482 0.000 0.800 12 E CB 0.160 29.608 29.700 -0.420 0.000 0.746 12 E HN 0.279 nan 8.360 nan 0.000 0.452 13 M N -0.081 119.445 119.600 -0.124 0.000 2.495 13 M HA 0.104 4.584 4.480 -0.000 0.000 0.237 13 M C 1.313 177.620 176.300 0.012 0.000 1.131 13 M CA 0.511 55.800 55.300 -0.019 0.000 1.032 13 M CB 0.199 32.819 32.600 0.033 0.000 1.513 13 M HN 0.036 nan 8.290 nan 0.000 0.488 14 R N 0.836 121.309 120.500 -0.045 0.000 2.307 14 R HA 0.132 4.472 4.340 -0.000 0.000 0.200 14 R C 0.084 176.327 176.300 -0.095 0.000 0.893 14 R CA 0.118 56.169 56.100 -0.082 0.000 1.042 14 R CB 0.399 30.662 30.300 -0.063 0.000 1.059 14 R HN 0.553 nan 8.270 nan 0.000 0.530 15 E N 2.916 123.073 120.200 -0.072 0.000 2.299 15 E HA 0.207 4.557 4.350 -0.000 0.000 0.272 15 E C -2.397 174.127 176.600 -0.127 0.000 1.043 15 E CA -2.149 54.218 56.400 -0.055 0.000 0.895 15 E CB 0.291 29.997 29.700 0.011 0.000 1.011 15 E HN -0.126 nan 8.360 nan 0.000 0.432 16 P HA -0.074 nan 4.420 nan 0.000 0.270 16 P C -0.597 176.346 177.300 -0.594 0.000 1.221 16 P CA 0.209 62.981 63.100 -0.547 0.000 0.788 16 P CB 0.430 31.574 31.700 -0.926 0.000 0.904 17 R N 0.115 120.340 120.500 -0.457 0.000 2.716 17 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 17 R C -1.289 174.946 176.300 -0.107 0.000 1.028 17 R CA -0.968 55.027 56.100 -0.175 0.000 0.883 17 R CB 0.680 30.956 30.300 -0.041 0.000 1.250 17 R HN 0.180 nan 8.270 nan 0.000 0.465 18 I N 2.279 122.881 120.570 0.053 0.000 2.337 18 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 18 I C 1.242 177.376 176.117 0.028 0.000 1.046 18 I CA -0.183 61.160 61.300 0.071 0.000 1.324 18 I CB 1.395 39.487 38.000 0.153 0.000 1.409 18 I HN 0.736 nan 8.210 nan 0.000 0.494 19 E N 6.397 126.590 120.200 -0.012 0.000 2.033 19 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 19 E C 0.122 176.729 176.600 0.012 0.000 0.979 19 E CA 1.079 57.477 56.400 -0.002 0.000 0.802 19 E CB 0.449 30.124 29.700 -0.041 0.000 0.763 19 E HN 0.673 nan 8.360 nan 0.000 0.449 20 K N -1.599 118.796 120.400 -0.008 0.000 2.578 20 K HA 0.382 4.702 4.320 -0.000 0.000 0.269 20 K C -1.311 175.256 176.600 -0.055 0.000 0.941 20 K CA -0.639 55.634 56.287 -0.023 0.000 0.847 20 K CB 1.713 34.199 32.500 -0.025 0.000 1.397 20 K HN -0.219 nan 8.250 nan 0.000 0.422 21 V N 2.088 121.954 119.914 -0.079 0.000 2.349 21 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 21 V C -0.638 175.339 176.094 -0.195 0.000 1.014 21 V CA -0.826 61.398 62.300 -0.128 0.000 0.826 21 V CB 1.432 33.200 31.823 -0.090 0.000 1.009 21 V HN 0.577 nan 8.190 nan 0.000 0.431 22 V N 6.136 125.939 119.914 -0.185 0.000 2.364 22 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 22 V C 0.092 176.075 176.094 -0.185 0.000 1.036 22 V CA -0.553 61.643 62.300 -0.172 0.000 0.880 22 V CB 1.663 33.407 31.823 -0.132 0.000 0.991 22 V HN 0.708 nan 8.190 nan 0.000 0.460 23 V N 3.099 122.897 119.914 -0.194 0.000 2.398 23 V HA 0.713 4.833 4.120 -0.000 0.000 0.286 23 V C -0.355 175.725 176.094 -0.024 0.000 1.026 23 V CA -0.303 61.908 62.300 -0.148 0.000 0.868 23 V CB 1.338 33.019 31.823 -0.238 0.000 0.982 23 V HN 1.017 nan 8.190 nan 0.000 0.443 24 H N 5.419 124.421 119.070 -0.113 0.000 2.930 24 H HA 0.628 5.184 4.556 -0.000 0.000 0.371 24 H C -1.930 173.365 175.328 -0.055 0.000 1.169 24 H CA -1.512 54.489 56.048 -0.079 0.000 1.157 24 H CB 2.393 32.108 29.762 -0.079 0.000 1.789 24 H HN 0.723 nan 8.280 nan 0.000 0.547 25 M N 3.340 122.542 119.600 -0.663 0.000 1.998 25 M HA 0.257 4.737 4.480 -0.000 0.000 0.289 25 M C 0.269 176.244 176.300 -0.542 0.000 0.886 25 M CA -0.627 54.329 55.300 -0.573 0.000 0.853 25 M CB 1.667 34.131 32.600 -0.226 0.000 1.462 25 M HN 0.797 nan 8.290 nan 0.000 0.375 26 G N 3.015 111.381 108.800 -0.724 0.000 2.439 26 G HA2 0.382 4.342 3.960 -0.000 0.000 0.298 26 G HA3 0.382 4.342 3.960 -0.000 0.000 0.298 26 G C 0.483 175.344 174.900 -0.065 0.000 1.044 26 G CA -0.231 44.792 45.100 -0.128 0.000 1.168 26 G HN 0.714 nan 8.290 nan 0.000 0.433 27 I N 1.934 122.487 120.570 -0.029 0.000 3.691 27 I HA 0.372 4.542 4.170 -0.000 0.000 0.226 27 I C 2.046 178.151 176.117 -0.021 0.000 1.020 27 I CA 0.763 62.071 61.300 0.013 0.000 1.479 27 I CB 0.069 38.115 38.000 0.077 0.000 1.350 27 I HN 0.544 nan 8.210 nan 0.000 0.438 28 G N -0.826 107.971 108.800 -0.004 0.000 3.658 28 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 28 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 28 G C -0.096 174.718 174.900 -0.144 0.000 0.917 28 G CA 0.041 45.044 45.100 -0.162 0.000 0.865 28 G HN 0.653 nan 8.290 nan 0.000 0.652 36 N N 1.632 120.323 118.700 -0.015 0.000 2.513 36 N HA -0.059 4.681 4.740 -0.000 0.000 0.187 36 N C 1.275 176.777 175.510 -0.013 0.000 1.056 36 N CA 1.531 54.571 53.050 -0.017 0.000 0.907 36 N CB -0.194 38.279 38.487 -0.023 0.000 0.954 36 N HN 0.810 nan 8.380 nan 0.000 0.445 37 A N 0.912 123.725 122.820 -0.013 0.000 2.208 37 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 37 A C 1.968 179.544 177.584 -0.014 0.000 1.161 37 A CA 0.172 52.200 52.037 -0.015 0.000 0.782 37 A CB -0.316 18.671 19.000 -0.022 0.000 0.816 37 A HN 0.318 nan 8.150 nan 0.000 0.477 38 E N 0.659 120.852 120.200 -0.012 0.000 2.118 38 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 38 E C 1.013 177.609 176.600 -0.006 0.000 0.992 38 E CA 1.286 57.680 56.400 -0.010 0.000 0.804 38 E CB -0.200 29.495 29.700 -0.009 0.000 0.741 38 E HN 0.627 nan 8.360 nan 0.000 0.458 39 D N 1.104 121.501 120.400 -0.004 0.000 2.106 39 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 39 D C 2.271 178.575 176.300 0.007 0.000 0.997 39 D CA 1.633 55.634 54.000 0.001 0.000 0.834 39 D CB -0.406 40.393 40.800 -0.000 0.000 0.956 39 D HN 0.380 nan 8.370 nan 0.000 0.448 40 I N -1.073 119.501 120.570 0.008 0.000 2.226 40 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 40 I C 2.516 178.651 176.117 0.030 0.000 1.100 40 I CA 1.167 62.478 61.300 0.018 0.000 1.374 40 I CB -0.624 37.386 38.000 0.016 0.000 1.057 40 I HN -0.080 nan 8.210 nan 0.000 0.413 41 L N 1.579 122.813 121.223 0.019 0.000 2.093 41 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 41 L C 2.868 179.750 176.870 0.020 0.000 1.085 41 L CA 1.476 56.328 54.840 0.021 0.000 0.755 41 L CB -1.049 41.004 42.059 -0.010 0.000 0.904 41 L HN 0.445 nan 8.230 nan 0.000 0.435 42 G N -0.462 108.345 108.800 0.011 0.000 2.422 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 42 G C 1.419 176.334 174.900 0.025 0.000 1.146 42 G CA 0.540 45.646 45.100 0.011 0.000 0.769 42 G HN 0.416 nan 8.290 nan 0.000 0.547 43 E N -0.269 119.951 120.200 0.033 0.000 2.028 43 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 43 E C 2.370 179.009 176.600 0.065 0.000 0.984 43 E CA 0.442 56.866 56.400 0.040 0.000 0.800 43 E CB -0.123 29.596 29.700 0.032 0.000 0.758 43 E HN 0.413 nan 8.360 nan 0.000 0.448 44 I N 1.571 122.196 120.570 0.092 0.000 2.286 44 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 44 I C 2.489 178.756 176.117 0.251 0.000 1.115 44 I CA 1.620 63.012 61.300 0.154 0.000 1.392 44 I CB -0.118 37.996 38.000 0.190 0.000 1.065 44 I HN 0.260 nan 8.210 nan 0.000 0.418 45 T N -2.222 112.447 114.554 0.192 0.000 2.764 45 T HA 0.203 4.553 4.350 -0.000 0.000 0.243 45 T C 1.478 176.239 174.700 0.101 0.000 1.065 45 T CA 0.864 63.050 62.100 0.144 0.000 1.219 45 T CB -0.312 68.520 68.868 -0.060 0.000 0.918 45 T HN 0.450 nan 8.240 nan 0.000 0.409 46 G N 1.079 109.907 108.800 0.047 0.000 2.276 46 G HA2 0.077 4.037 3.960 -0.000 0.000 0.177 46 G HA3 0.077 4.037 3.960 -0.000 0.000 0.177 46 G C -0.235 174.674 174.900 0.015 0.000 1.017 46 G CA 0.044 45.166 45.100 0.037 0.000 0.750 46 G HN 1.027 nan 8.290 nan 0.000 0.506 47 Q N -0.601 119.199 119.800 -0.000 0.000 2.511 47 Q HA 0.779 5.118 4.340 -0.000 0.000 0.289 47 Q C -0.176 175.815 176.000 -0.014 0.000 1.021 47 Q CA -1.280 54.517 55.803 -0.009 0.000 0.785 47 Q CB 1.094 29.821 28.738 -0.017 0.000 1.472 47 Q HN 0.121 nan 8.270 nan 0.000 0.411 48 M N 2.275 121.867 119.600 -0.013 0.000 2.252 48 M HA 0.228 4.708 4.480 -0.000 0.000 0.333 48 M C -1.977 174.311 176.300 -0.020 0.000 1.111 48 M CA -0.936 54.356 55.300 -0.014 0.000 1.140 48 M CB 0.407 33.001 32.600 -0.011 0.000 1.538 48 M HN 0.572 nan 8.290 nan 0.000 0.448 49 P HA 0.543 nan 4.420 nan 0.000 0.285 49 P C -1.665 175.626 177.300 -0.015 0.000 1.285 49 P CA -0.543 62.545 63.100 -0.020 0.000 0.854 49 P CB 1.368 33.057 31.700 -0.017 0.000 1.180 50 V N -1.675 118.231 119.914 -0.013 0.000 2.876 50 V HA 0.568 4.688 4.120 -0.000 0.000 0.312 50 V C 0.261 176.354 176.094 -0.002 0.000 1.085 50 V CA -1.226 61.068 62.300 -0.010 0.000 0.945 50 V CB 1.837 33.653 31.823 -0.013 0.000 1.017 50 V HN 0.386 nan 8.190 nan 0.000 0.428 51 R N 1.149 121.647 120.500 -0.002 0.000 2.827 51 R HA 0.494 4.834 4.340 -0.000 0.000 0.269 51 R C -0.118 176.187 176.300 0.009 0.000 1.048 51 R CA 0.015 56.117 56.100 0.003 0.000 1.173 51 R CB 0.374 30.674 30.300 -0.001 0.000 1.070 51 R HN 0.907 nan 8.270 nan 0.000 0.498 52 T N 2.691 117.256 114.554 0.018 0.000 2.847 52 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 52 T C -0.061 174.647 174.700 0.012 0.000 0.998 52 T CA -0.727 61.387 62.100 0.023 0.000 0.967 52 T CB 1.618 70.525 68.868 0.065 0.000 0.954 52 T HN 0.236 nan 8.240 nan 0.000 0.441 53 K N 1.449 121.848 120.400 -0.000 0.000 2.288 53 K HA 0.934 5.254 4.320 -0.000 0.000 0.234 53 K C -0.438 176.156 176.600 -0.009 0.000 1.037 53 K CA -1.012 55.271 56.287 -0.006 0.000 0.914 53 K CB 1.573 34.066 32.500 -0.011 0.000 1.197 53 K HN 0.625 nan 8.250 nan 0.000 0.471 54 A N 0.757 123.569 122.820 -0.012 0.000 2.594 54 A HA 0.573 4.893 4.320 -0.000 0.000 0.291 54 A C -1.442 176.133 177.584 -0.014 0.000 1.105 54 A CA -0.828 51.201 52.037 -0.013 0.000 0.694 54 A CB 1.365 20.358 19.000 -0.012 0.000 1.291 54 A HN 0.598 nan 8.150 nan 0.000 0.410 55 K N 0.381 120.774 120.400 -0.013 0.000 2.306 55 K HA 0.796 5.116 4.320 -0.000 0.000 0.236 55 K C -1.010 175.585 176.600 -0.008 0.000 1.013 55 K CA -0.842 55.438 56.287 -0.011 0.000 0.857 55 K CB 1.492 33.985 32.500 -0.011 0.000 1.214 55 K HN 0.759 nan 8.250 nan 0.000 0.449 56 R N 0.063 120.560 120.500 -0.006 0.000 1.134 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.422 56 R C -1.007 175.293 176.300 -0.000 0.000 1.353 56 R CA 0.211 56.309 56.100 -0.002 0.000 1.224 56 R CB -1.256 29.042 30.300 -0.002 0.000 3.509 56 R HN 0.735 nan 8.270 nan 0.000 0.499 57 T N 2.921 117.477 114.554 0.004 0.000 2.916 57 T HA 0.358 4.708 4.350 -0.000 0.000 0.303 57 T C 0.314 175.022 174.700 0.014 0.000 1.025 57 T CA -0.371 61.735 62.100 0.010 0.000 1.142 57 T CB 0.849 69.726 68.868 0.015 0.000 0.947 57 T HN 0.291 nan 8.240 nan 0.000 0.544 58 V N 2.135 122.062 119.914 0.021 0.000 2.656 58 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 58 V C 1.351 177.473 176.094 0.046 0.000 1.051 58 V CA -0.924 61.391 62.300 0.025 0.000 0.893 58 V CB 1.816 33.648 31.823 0.016 0.000 0.999 58 V HN 1.016 nan 8.190 nan 0.000 0.426 59 G N 2.062 110.884 108.800 0.038 0.000 2.708 59 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.210 59 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.210 59 G C 0.568 175.501 174.900 0.056 0.000 1.141 59 G CA 0.549 45.675 45.100 0.043 0.000 0.788 59 G HN 0.920 nan 8.290 nan 0.000 0.531 60 E N -0.609 119.628 120.200 0.061 0.000 2.341 60 E HA 0.315 4.665 4.350 -0.000 0.000 0.279 60 E C -0.096 176.603 176.600 0.165 0.000 1.395 60 E CA -1.254 55.190 56.400 0.073 0.000 1.648 60 E CB -0.769 28.948 29.700 0.029 0.000 1.524 60 E HN 0.247 nan 8.360 nan 0.000 0.462 61 F N 1.400 121.342 119.950 -0.013 0.000 3.027 61 F HA -0.237 4.290 4.527 -0.000 0.000 0.276 61 F C -0.986 174.810 175.800 -0.007 0.000 0.967 61 F CA 0.132 58.130 58.000 -0.002 0.000 0.929 61 F CB -0.396 38.612 39.000 0.014 0.000 0.873 61 F HN 0.377 nan 8.300 nan 0.000 0.787 62 D N 1.462 121.924 120.400 0.103 0.000 2.739 62 D HA 0.252 4.892 4.640 -0.000 0.000 0.335 62 D C 1.125 177.427 176.300 0.003 0.000 1.216 62 D CA -0.128 53.867 54.000 -0.007 0.000 0.808 62 D CB 0.066 40.862 40.800 -0.006 0.000 1.121 62 D HN 0.460 nan 8.370 nan 0.000 0.499 63 I N -2.669 117.901 120.570 0.000 0.000 2.584 63 I HA 0.192 4.362 4.170 -0.000 0.000 0.255 63 I C 1.174 177.280 176.117 -0.017 0.000 1.145 63 I CA 0.066 61.375 61.300 0.015 0.000 1.462 63 I CB 0.172 38.203 38.000 0.052 0.000 1.102 63 I HN -0.136 nan 8.210 nan 0.000 0.433 64 R N 2.991 123.459 120.500 -0.054 0.000 2.248 64 R HA 0.046 4.386 4.340 -0.000 0.000 0.337 64 R C 1.073 177.349 176.300 -0.040 0.000 1.085 64 R CA 0.042 56.112 56.100 -0.051 0.000 0.934 64 R CB 0.552 30.806 30.300 -0.078 0.000 1.034 64 R HN 0.417 nan 8.270 nan 0.000 0.465 65 E N 3.222 123.407 120.200 -0.025 0.000 1.983 65 E HA -0.135 4.215 4.350 -0.000 0.000 0.208 65 E C 0.218 176.805 176.600 -0.022 0.000 1.006 65 E CA 1.386 57.775 56.400 -0.020 0.000 0.872 65 E CB -0.231 29.460 29.700 -0.014 0.000 0.806 65 E HN 0.754 nan 8.360 nan 0.000 0.510 66 G N 1.616 110.405 108.800 -0.019 0.000 2.389 66 G HA2 0.239 4.199 3.960 -0.000 0.000 0.287 66 G HA3 0.239 4.199 3.960 -0.000 0.000 0.287 66 G C -1.107 173.780 174.900 -0.022 0.000 1.126 66 G CA 0.215 45.304 45.100 -0.019 0.000 1.073 66 G HN 0.461 nan 8.290 nan 0.000 0.429 67 D N 1.537 121.923 120.400 -0.022 0.000 2.706 67 D HA 0.236 4.876 4.640 -0.000 0.000 0.227 67 D C -3.285 173.005 176.300 -0.016 0.000 1.233 67 D CA -1.954 52.032 54.000 -0.024 0.000 0.768 67 D CB 0.840 41.617 40.800 -0.038 0.000 1.490 67 D HN 0.042 nan 8.370 nan 0.000 0.458 68 P HA 0.168 nan 4.420 nan 0.000 0.255 68 P C 0.243 177.549 177.300 0.010 0.000 1.173 68 P CA 0.358 63.458 63.100 -0.001 0.000 0.780 68 P CB 0.392 32.090 31.700 -0.003 0.000 0.758 69 I N 1.563 122.142 120.570 0.016 0.000 3.971 69 I HA 0.271 4.441 4.170 -0.000 0.000 0.303 69 I C 1.269 177.406 176.117 0.033 0.000 1.233 69 I CA 0.407 61.721 61.300 0.023 0.000 1.346 69 I CB 0.503 38.510 38.000 0.011 0.000 1.273 69 I HN 0.428 nan 8.210 nan 0.000 0.448 70 G N 0.447 109.270 108.800 0.037 0.000 2.815 70 G HA2 0.801 4.761 3.960 -0.000 0.000 0.305 70 G HA3 0.801 4.761 3.960 -0.000 0.000 0.305 70 G C -1.941 172.981 174.900 0.037 0.000 1.277 70 G CA 0.074 45.194 45.100 0.033 0.000 0.795 70 G HN 0.191 nan 8.290 nan 0.000 0.528 71 A N -0.686 122.159 122.820 0.042 0.000 2.612 71 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 71 A C -0.840 176.781 177.584 0.062 0.000 1.075 71 A CA -0.168 51.890 52.037 0.035 0.000 0.680 71 A CB 1.931 20.932 19.000 0.001 0.000 1.279 71 A HN 1.378 nan 8.150 nan 0.000 0.411 72 K N -0.458 119.965 120.400 0.038 0.000 2.495 72 K HA 0.876 5.196 4.320 -0.000 0.000 0.268 72 K C -1.750 174.834 176.600 -0.026 0.000 1.008 72 K CA -0.860 55.444 56.287 0.029 0.000 0.882 72 K CB 2.228 34.746 32.500 0.030 0.000 1.443 72 K HN 0.632 nan 8.250 nan 0.000 0.447 73 V N 1.042 120.919 119.914 -0.061 0.000 2.777 73 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 73 V C -1.104 174.916 176.094 -0.122 0.000 1.112 73 V CA -0.683 61.562 62.300 -0.092 0.000 0.917 73 V CB 2.154 33.904 31.823 -0.122 0.000 1.018 73 V HN 0.978 nan 8.190 nan 0.000 0.426 74 T N 3.188 117.684 114.554 -0.097 0.000 2.801 74 T HA 0.724 5.074 4.350 -0.000 0.000 0.306 74 T C -0.574 174.070 174.700 -0.094 0.000 1.020 74 T CA -0.450 61.593 62.100 -0.095 0.000 0.948 74 T CB 0.441 69.272 68.868 -0.061 0.000 0.962 74 T HN 0.358 nan 8.240 nan 0.000 0.465 75 L N 3.824 124.971 121.223 -0.127 0.000 2.292 75 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 75 L C 0.764 177.609 176.870 -0.042 0.000 1.065 75 L CA -0.712 54.068 54.840 -0.100 0.000 0.806 75 L CB 1.007 42.964 42.059 -0.169 0.000 1.175 75 L HN 0.521 nan 8.230 nan 0.000 0.431 76 R N 2.002 122.495 120.500 -0.012 0.000 2.744 76 R HA 0.456 4.796 4.340 -0.000 0.000 0.279 76 R C -0.827 175.492 176.300 0.031 0.000 0.977 76 R CA -0.793 55.315 56.100 0.013 0.000 0.906 76 R CB 2.014 32.320 30.300 0.011 0.000 1.197 76 R HN 0.723 nan 8.270 nan 0.000 0.463 77 D N 0.576 121.003 120.400 0.045 0.000 3.955 77 D HA -0.287 4.353 4.640 -0.000 0.000 0.142 77 D C 0.822 177.163 176.300 0.067 0.000 0.877 77 D CA 2.041 56.074 54.000 0.054 0.000 1.100 77 D CB -0.341 40.485 40.800 0.042 0.000 0.533 77 D HN 0.744 nan 8.370 nan 0.000 0.546 78 E N -0.486 119.750 120.200 0.059 0.000 2.031 78 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 78 E C 2.154 178.802 176.600 0.078 0.000 0.994 78 E CA 1.345 57.785 56.400 0.066 0.000 0.800 78 E CB -0.147 29.584 29.700 0.052 0.000 0.752 78 E HN 0.347 nan 8.360 nan 0.000 0.447 79 M N 0.457 120.095 119.600 0.064 0.000 2.255 79 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 79 M C 2.323 178.683 176.300 0.100 0.000 1.071 79 M CA 1.314 56.655 55.300 0.069 0.000 1.074 79 M CB -0.808 31.811 32.600 0.031 0.000 1.384 79 M HN 0.155 nan 8.290 nan 0.000 0.415 80 A N -0.008 122.867 122.820 0.093 0.000 1.878 80 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 80 A C 2.043 179.754 177.584 0.212 0.000 1.192 80 A CA 1.016 53.127 52.037 0.122 0.000 0.619 80 A CB -0.435 18.613 19.000 0.081 0.000 0.837 80 A HN 0.506 nan 8.150 nan 0.000 0.446 81 E N 0.066 120.367 120.200 0.168 0.000 2.047 81 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 81 E C 1.926 178.617 176.600 0.151 0.000 0.987 81 E CA 1.295 57.795 56.400 0.167 0.000 0.799 81 E CB -0.207 29.574 29.700 0.136 0.000 0.752 81 E HN 0.693 nan 8.360 nan 0.000 0.449 82 E N 0.158 120.439 120.200 0.135 0.000 2.153 82 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 82 E C 1.776 178.449 176.600 0.122 0.000 0.988 82 E CA 0.797 57.258 56.400 0.103 0.000 0.811 82 E CB -0.141 29.614 29.700 0.091 0.000 0.746 82 E HN 0.219 nan 8.360 nan 0.000 0.466 83 F N 0.822 120.799 119.950 0.046 0.000 2.259 83 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 83 F C 1.738 177.584 175.800 0.075 0.000 1.088 83 F CA 0.885 58.916 58.000 0.051 0.000 1.358 83 F CB 0.149 39.176 39.000 0.045 0.000 1.040 83 F HN -0.098 nan 8.300 nan 0.000 0.505 84 L N -0.144 121.190 121.223 0.184 0.000 2.313 84 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 84 L C 2.287 179.173 176.870 0.027 0.000 1.119 84 L CA 0.694 55.614 54.840 0.134 0.000 0.809 84 L CB -0.648 41.569 42.059 0.263 0.000 0.933 84 L HN 0.188 nan 8.230 nan 0.000 0.449 85 Q N -0.368 119.435 119.800 0.006 0.000 2.291 85 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 85 Q C 1.778 177.725 176.000 -0.089 0.000 0.976 85 Q CA 1.974 57.753 55.803 -0.040 0.000 0.875 85 Q CB 0.037 28.744 28.738 -0.052 0.000 0.927 85 Q HN 0.612 nan 8.270 nan 0.000 0.450 86 T N -4.546 109.927 114.554 -0.134 0.000 2.985 86 T HA 0.404 4.754 4.350 -0.000 0.000 0.254 86 T C 1.551 176.130 174.700 -0.202 0.000 1.021 86 T CA 0.267 62.271 62.100 -0.160 0.000 0.957 86 T CB 0.494 69.263 68.868 -0.165 0.000 1.047 86 T HN 0.153 nan 8.240 nan 0.000 0.511 87 A N 1.847 124.509 122.820 -0.264 0.000 1.887 87 A HA 0.408 4.728 4.320 -0.000 0.000 0.212 87 A C 2.166 179.751 177.584 0.002 0.000 1.198 87 A CA 0.461 52.380 52.037 -0.197 0.000 0.628 87 A CB -0.774 18.017 19.000 -0.348 0.000 0.847 87 A HN 0.403 nan 8.150 nan 0.000 0.449 88 L N -0.187 121.037 121.223 0.002 0.000 2.013 88 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 88 L C -0.436 176.350 176.870 -0.140 0.000 1.073 88 L CA 1.720 56.507 54.840 -0.089 0.000 0.753 88 L CB -1.606 40.453 42.059 -0.000 0.000 0.890 88 L HN 0.236 nan 8.230 nan 0.000 0.432 89 P HA -0.185 nan 4.420 nan 0.000 0.216 89 P C 1.703 178.958 177.300 -0.076 0.000 1.153 89 P CA 1.332 64.387 63.100 -0.074 0.000 0.858 89 P CB -0.031 31.632 31.700 -0.061 0.000 0.789 90 L N -2.443 118.743 121.223 -0.063 0.000 2.549 90 L HA 0.016 4.356 4.340 -0.000 0.000 0.229 90 L C 1.067 177.917 176.870 -0.034 0.000 1.158 90 L CA -0.005 54.818 54.840 -0.028 0.000 0.842 90 L CB -0.892 41.172 42.059 0.010 0.000 0.952 90 L HN -0.072 nan 8.230 nan 0.000 0.452 91 A N 0.251 122.987 122.820 -0.140 0.000 2.337 91 A HA 0.493 4.813 4.320 -0.000 0.000 0.329 91 A C -0.278 177.198 177.584 -0.180 0.000 1.146 91 A CA -0.518 51.390 52.037 -0.215 0.000 0.800 91 A CB 0.650 19.223 19.000 -0.712 0.000 1.220 91 A HN 0.229 nan 8.150 nan 0.000 0.472 92 E N 2.625 122.764 120.200 -0.102 0.000 1.998 92 E HA 0.301 4.651 4.350 -0.000 0.000 0.257 92 E C -0.761 175.798 176.600 -0.068 0.000 1.038 92 E CA -0.193 56.166 56.400 -0.068 0.000 0.869 92 E CB 0.534 30.219 29.700 -0.025 0.000 1.135 92 E HN 0.576 nan 8.360 nan 0.000 0.430 93 L N 2.062 123.224 121.223 -0.102 0.000 2.506 93 L HA 0.179 4.519 4.340 -0.000 0.000 0.281 93 L C 0.440 177.310 176.870 -0.000 0.000 1.228 93 L CA 0.223 55.017 54.840 -0.077 0.000 0.850 93 L CB 0.341 42.342 42.059 -0.097 0.000 1.110 93 L HN 0.513 nan 8.230 nan 0.000 0.496 94 A N 1.684 124.532 122.820 0.046 0.000 2.530 94 A HA 0.577 4.897 4.320 -0.000 0.000 0.288 94 A C 0.463 178.171 177.584 0.206 0.000 1.172 94 A CA -0.393 51.698 52.037 0.091 0.000 0.733 94 A CB 1.340 20.380 19.000 0.066 0.000 1.320 94 A HN 0.686 nan 8.150 nan 0.000 0.419 95 T N 0.751 115.405 114.554 0.167 0.000 2.809 95 T HA -0.069 4.281 4.350 -0.000 0.000 0.260 95 T C 1.913 176.766 174.700 0.255 0.000 1.039 95 T CA 2.050 64.267 62.100 0.195 0.000 1.141 95 T CB -0.337 68.579 68.868 0.080 0.000 0.869 95 T HN 1.042 nan 8.240 nan 0.000 0.437 96 S N 1.372 117.170 115.700 0.164 0.000 2.603 96 S HA 0.036 4.506 4.470 -0.000 0.000 0.229 96 S C 1.416 176.103 174.600 0.146 0.000 0.972 96 S CA 0.240 58.525 58.200 0.142 0.000 0.935 96 S CB -0.435 62.818 63.200 0.089 0.000 0.769 96 S HN 0.463 nan 8.310 nan 0.000 0.536 97 Q N 0.167 120.059 119.800 0.153 0.000 2.247 97 Q HA 0.331 4.671 4.340 -0.000 0.000 0.205 97 Q C -1.095 174.838 176.000 -0.111 0.000 0.896 97 Q CA -0.016 55.798 55.803 0.019 0.000 0.950 97 Q CB 0.090 28.794 28.738 -0.057 0.000 1.054 97 Q HN 0.579 nan 8.270 nan 0.000 0.482 98 F N -0.281 119.741 119.950 0.120 0.000 2.522 98 F HA 0.271 4.798 4.527 -0.000 0.000 0.324 98 F C 0.326 176.189 175.800 0.105 0.000 1.077 98 F CA -1.335 56.748 58.000 0.138 0.000 0.944 98 F CB 1.409 40.463 39.000 0.089 0.000 1.175 98 F HN -0.157 nan 8.300 nan 0.000 0.468 99 D N 0.670 121.252 120.400 0.305 0.000 2.294 99 D HA 0.157 4.797 4.640 -0.000 0.000 0.250 99 D C 0.365 176.772 176.300 0.177 0.000 1.058 99 D CA -0.225 53.886 54.000 0.185 0.000 0.950 99 D CB 1.335 42.216 40.800 0.135 0.000 1.158 99 D HN 0.519 nan 8.370 nan 0.000 0.453 100 D N -0.006 120.463 120.400 0.114 0.000 2.309 100 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 100 D C 0.856 177.200 176.300 0.074 0.000 0.968 100 D CA 1.112 55.162 54.000 0.084 0.000 0.882 100 D CB 0.147 40.984 40.800 0.061 0.000 0.918 100 D HN 0.314 nan 8.370 nan 0.000 0.503 101 T N -0.869 113.735 114.554 0.084 0.000 3.163 101 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 101 T C 1.219 175.965 174.700 0.076 0.000 1.056 101 T CA 0.243 62.382 62.100 0.064 0.000 0.947 101 T CB 0.486 69.386 68.868 0.054 0.000 1.016 101 T HN 0.241 nan 8.240 nan 0.000 0.554 102 G N 2.142 111.025 108.800 0.138 0.000 2.291 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.271 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.271 102 G C -0.446 174.651 174.900 0.327 0.000 1.099 102 G CA -0.604 44.622 45.100 0.210 0.000 0.919 102 G HN 0.562 nan 8.290 nan 0.000 0.496 103 N N -0.727 118.181 118.700 0.347 0.000 2.272 103 N HA 0.850 5.590 4.740 -0.000 0.000 0.305 103 N C -0.451 175.254 175.510 0.326 0.000 1.103 103 N CA -0.761 52.457 53.050 0.281 0.000 0.791 103 N CB 1.605 40.146 38.487 0.090 0.000 1.356 103 N HN 0.485 nan 8.380 nan 0.000 0.486 104 F N -1.640 118.286 119.950 -0.040 0.000 2.581 104 F HA 0.724 5.251 4.527 -0.000 0.000 0.311 104 F C -0.595 175.166 175.800 -0.065 0.000 1.113 104 F CA -0.998 56.874 58.000 -0.212 0.000 0.935 104 F CB 1.693 40.296 39.000 -0.661 0.000 1.232 104 F HN 0.289 nan 8.300 nan 0.000 0.445 105 S N 3.708 119.405 115.700 -0.005 0.000 2.502 105 S HA 0.830 5.300 4.470 -0.000 0.000 0.304 105 S C -1.218 173.441 174.600 0.098 0.000 1.097 105 S CA -0.570 57.584 58.200 -0.076 0.000 1.045 105 S CB 0.726 63.874 63.200 -0.086 0.000 1.019 105 S HN 0.740 nan 8.310 nan 0.000 0.481 106 F N 1.798 121.753 119.950 0.009 0.000 2.569 106 F HA 0.965 5.492 4.527 -0.000 0.000 0.312 106 F C 0.100 175.924 175.800 0.040 0.000 1.109 106 F CA -0.356 57.667 58.000 0.039 0.000 0.919 106 F CB 1.324 40.371 39.000 0.079 0.000 1.211 106 F HN 0.894 nan 8.300 nan 0.000 0.446 129 D N 4.368 124.730 120.400 -0.062 0.000 2.185 129 D HA 0.629 5.269 4.640 -0.000 0.000 0.247 129 D C -0.895 175.297 176.300 -0.180 0.000 1.027 129 D CA -0.275 53.672 54.000 -0.089 0.000 0.861 129 D CB 3.093 43.907 40.800 0.024 0.000 1.202 129 D HN 0.215 nan 8.370 nan 0.000 0.453 130 V N 1.722 121.374 119.914 -0.437 0.000 2.482 130 V HA 0.342 4.462 4.120 -0.000 0.000 0.295 130 V C -0.165 175.532 176.094 -0.661 0.000 1.026 130 V CA -0.505 61.471 62.300 -0.540 0.000 0.856 130 V CB 1.964 33.386 31.823 -0.668 0.000 1.001 130 V HN 0.552 nan 8.190 nan 0.000 0.424 131 T N 3.868 118.178 114.554 -0.407 0.000 2.863 131 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 131 T C -0.557 173.913 174.700 -0.383 0.000 1.009 131 T CA -0.589 61.270 62.100 -0.402 0.000 0.989 131 T CB 2.122 70.830 68.868 -0.266 0.000 1.004 131 T HN 0.326 nan 8.240 nan 0.000 0.455 132 V N 3.102 122.676 119.914 -0.566 0.000 2.487 132 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 132 V C 0.008 175.946 176.094 -0.259 0.000 1.028 132 V CA -1.011 61.038 62.300 -0.417 0.000 0.860 132 V CB 1.705 33.210 31.823 -0.530 0.000 0.991 132 V HN 0.881 nan 8.190 nan 0.000 0.427 133 N N 5.199 123.825 118.700 -0.122 0.000 2.462 133 N HA 0.474 5.214 4.740 -0.000 0.000 0.242 133 N C -1.196 174.275 175.510 -0.065 0.000 1.010 133 N CA -0.402 52.599 53.050 -0.082 0.000 0.939 133 N CB 0.869 39.312 38.487 -0.073 0.000 1.127 133 N HN 0.580 nan 8.380 nan 0.000 0.509 134 L N 3.097 124.298 121.223 -0.035 0.000 2.322 134 L HA 0.680 5.020 4.340 -0.000 0.000 0.279 134 L C -0.153 176.599 176.870 -0.197 0.000 1.036 134 L CA -0.690 54.108 54.840 -0.069 0.000 0.807 134 L CB 1.848 43.937 42.059 0.050 0.000 1.226 134 L HN 0.213 nan 8.230 nan 0.000 0.433 135 V N 2.659 122.415 119.914 -0.263 0.000 3.236 135 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 135 V C -0.988 174.977 176.094 -0.214 0.000 1.491 135 V CA -0.730 61.385 62.300 -0.309 0.000 1.037 135 V CB 2.841 34.278 31.823 -0.644 0.000 1.160 135 V HN 0.735 nan 8.190 nan 0.000 0.453 136 R N 3.672 124.100 120.500 -0.121 0.000 2.539 136 R HA 0.306 4.646 4.340 -0.000 0.000 0.275 136 R C -1.938 174.406 176.300 0.072 0.000 1.077 136 R CA -1.299 54.779 56.100 -0.035 0.000 1.097 136 R CB 0.417 30.687 30.300 -0.051 0.000 1.018 136 R HN 0.503 nan 8.270 nan 0.000 0.483 137 P HA -0.193 nan 4.420 nan 0.000 0.229 137 P C 0.143 177.497 177.300 0.091 0.000 1.145 137 P CA 1.238 64.379 63.100 0.068 0.000 0.776 137 P CB 0.019 31.747 31.700 0.046 0.000 0.775 138 G N -2.943 105.934 108.800 0.129 0.000 5.077 138 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.230 138 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.230 138 G C 0.076 175.050 174.900 0.123 0.000 0.924 138 G CA -0.164 44.983 45.100 0.079 0.000 0.770 138 G HN 0.028 nan 8.290 nan 0.000 0.512 139 Y N 1.005 121.308 120.300 0.004 0.000 2.561 139 Y HA 0.076 4.626 4.550 -0.000 0.000 0.291 139 Y C 2.477 178.371 175.900 -0.009 0.000 1.141 139 Y CA 0.592 58.693 58.100 0.002 0.000 1.303 139 Y CB 0.068 38.533 38.460 0.009 0.000 1.015 139 Y HN 0.379 nan 8.280 nan 0.000 0.547 140 R N -0.595 119.920 120.500 0.025 0.000 2.105 140 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 140 R C 1.835 178.074 176.300 -0.102 0.000 1.135 140 R CA 1.664 57.734 56.100 -0.050 0.000 0.967 140 R CB -0.462 29.832 30.300 -0.010 0.000 0.861 140 R HN 0.238 nan 8.270 nan 0.000 0.442 141 V N 0.994 120.857 119.914 -0.085 0.000 2.380 141 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 141 V C 2.356 178.373 176.094 -0.128 0.000 1.063 141 V CA 2.131 64.377 62.300 -0.090 0.000 1.055 141 V CB -0.673 31.105 31.823 -0.075 0.000 0.657 141 V HN 0.593 nan 8.190 nan 0.000 0.455 142 A N -1.608 121.086 122.820 -0.211 0.000 2.147 142 A HA 0.043 4.363 4.320 -0.000 0.000 0.211 142 A C 2.088 179.504 177.584 -0.282 0.000 1.160 142 A CA 0.514 52.400 52.037 -0.251 0.000 0.781 142 A CB -0.051 18.758 19.000 -0.319 0.000 0.842 142 A HN 0.372 nan 8.150 nan 0.000 0.475 143 K N 0.368 120.584 120.400 -0.307 0.000 2.354 143 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 143 K C 0.935 177.459 176.600 -0.126 0.000 1.038 143 K CA 0.091 56.242 56.287 -0.227 0.000 1.052 143 K CB 0.124 32.479 32.500 -0.242 0.000 0.861 143 K HN 0.769 nan 8.250 nan 0.000 0.535 144 R N 0.792 121.227 120.500 -0.107 0.000 2.747 144 R HA 0.113 4.453 4.340 -0.000 0.000 0.278 144 R C 0.095 176.360 176.300 -0.060 0.000 1.153 144 R CA -0.117 55.942 56.100 -0.069 0.000 1.206 144 R CB 0.320 30.586 30.300 -0.057 0.000 1.161 144 R HN -0.267 nan 8.270 nan 0.000 0.589 145 D N -0.077 120.296 120.400 -0.044 0.000 2.355 145 D HA -0.030 4.610 4.640 -0.000 0.000 0.233 145 D C -0.157 176.122 176.300 -0.035 0.000 0.997 145 D CA 1.123 55.100 54.000 -0.038 0.000 0.920 145 D CB -0.027 40.755 40.800 -0.030 0.000 1.063 145 D HN 0.494 nan 8.370 nan 0.000 0.465 146 K N 0.591 120.973 120.400 -0.031 0.000 2.298 146 K HA 0.538 4.858 4.320 -0.000 0.000 0.280 146 K C 0.390 176.971 176.600 -0.030 0.000 1.032 146 K CA 0.046 56.317 56.287 -0.027 0.000 0.958 146 K CB 1.415 33.901 32.500 -0.022 0.000 0.978 146 K HN 0.065 nan 8.250 nan 0.000 0.472 147 A N 1.254 124.057 122.820 -0.028 0.000 2.798 147 A HA -0.217 4.103 4.320 -0.000 0.000 0.282 147 A C 0.482 178.044 177.584 -0.037 0.000 1.464 147 A CA 1.054 53.074 52.037 -0.029 0.000 0.844 147 A CB -2.646 16.339 19.000 -0.025 0.000 1.006 147 A HN 1.012 nan 8.150 nan 0.000 0.577 148 S N -1.294 114.381 115.700 -0.043 0.000 2.562 148 S HA 0.631 5.101 4.470 -0.000 0.000 0.281 148 S C -0.004 174.566 174.600 -0.050 0.000 1.333 148 S CA 0.283 58.450 58.200 -0.056 0.000 1.052 148 S CB 1.409 64.569 63.200 -0.067 0.000 0.884 148 S HN 0.958 nan 8.310 nan 0.000 0.506 149 R N 0.731 121.196 120.500 -0.057 0.000 2.771 149 R HA 0.562 4.902 4.340 -0.000 0.000 0.274 149 R C -0.673 175.598 176.300 -0.050 0.000 0.987 149 R CA -0.341 55.732 56.100 -0.045 0.000 0.908 149 R CB 2.192 32.469 30.300 -0.038 0.000 1.213 149 R HN 0.791 nan 8.270 nan 0.000 0.468 150 S N 2.909 118.590 115.700 -0.031 0.000 2.565 150 S HA 0.348 4.818 4.470 -0.000 0.000 0.276 150 S C 0.202 174.803 174.600 0.002 0.000 1.326 150 S CA -0.608 57.581 58.200 -0.018 0.000 1.045 150 S CB 0.285 63.484 63.200 -0.002 0.000 0.918 150 S HN 0.403 nan 8.310 nan 0.000 0.505 151 I N 5.835 126.424 120.570 0.032 0.000 2.598 151 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 151 I C -1.888 174.273 176.117 0.072 0.000 1.140 151 I CA -2.074 59.265 61.300 0.064 0.000 1.420 151 I CB -0.217 37.878 38.000 0.158 0.000 1.387 151 I HN 0.468 nan 8.210 nan 0.000 0.553 152 P HA 0.044 nan 4.420 nan 0.000 0.266 152 P C 1.055 178.410 177.300 0.091 0.000 1.195 152 P CA 0.041 63.182 63.100 0.067 0.000 0.768 152 P CB 0.372 32.110 31.700 0.063 0.000 0.838 153 T N 0.305 114.899 114.554 0.067 0.000 2.822 153 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 153 T C 1.188 175.926 174.700 0.063 0.000 1.064 153 T CA 1.366 63.502 62.100 0.060 0.000 1.131 153 T CB -0.504 68.390 68.868 0.042 0.000 0.858 153 T HN 0.285 nan 8.240 nan 0.000 0.483 154 K N 0.405 120.849 120.400 0.073 0.000 2.155 154 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 154 K C 2.041 178.687 176.600 0.078 0.000 1.052 154 K CA 1.043 57.370 56.287 0.067 0.000 0.948 154 K CB -0.407 32.135 32.500 0.071 0.000 0.728 154 K HN 0.570 nan 8.250 nan 0.000 0.448 155 H N 0.044 119.130 119.070 0.027 0.000 2.575 155 H HA 0.216 4.772 4.556 -0.000 0.000 0.267 155 H C -0.210 175.132 175.328 0.024 0.000 0.966 155 H CA -0.183 55.882 56.048 0.028 0.000 1.165 155 H CB 0.477 30.261 29.762 0.036 0.000 1.433 155 H HN -0.150 nan 8.280 nan 0.000 0.544 156 R N 1.052 121.616 120.500 0.108 0.000 2.543 156 R HA 0.052 4.392 4.340 -0.000 0.000 0.277 156 R C -0.339 175.960 176.300 -0.002 0.000 1.074 156 R CA -0.544 55.596 56.100 0.067 0.000 1.076 156 R CB 0.599 30.940 30.300 0.067 0.000 0.993 156 R HN 0.182 nan 8.270 nan 0.000 0.459 157 L N 2.715 123.922 121.223 -0.025 0.000 2.467 157 L HA 0.050 4.390 4.340 -0.000 0.000 0.270 157 L C -0.255 176.603 176.870 -0.020 0.000 1.205 157 L CA 0.510 55.320 54.840 -0.050 0.000 0.828 157 L CB 0.379 42.396 42.059 -0.070 0.000 1.101 157 L HN 0.553 nan 8.230 nan 0.000 0.479 158 N N 3.521 122.203 118.700 -0.030 0.000 2.404 158 N HA 0.490 5.229 4.740 -0.000 0.000 0.297 158 N C -2.196 173.290 175.510 -0.041 0.000 1.163 158 N CA -1.247 51.789 53.050 -0.024 0.000 0.864 158 N CB 0.968 39.436 38.487 -0.033 0.000 1.247 158 N HN 0.337 nan 8.380 nan 0.000 0.510 159 P HA -0.128 nan 4.420 nan 0.000 0.220 159 P C 0.508 177.662 177.300 -0.243 0.000 1.148 159 P CA 1.073 64.094 63.100 -0.132 0.000 0.803 159 P CB 0.232 31.887 31.700 -0.075 0.000 0.782 160 A N -0.029 122.703 122.820 -0.147 0.000 1.841 160 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 160 A C 1.967 179.478 177.584 -0.123 0.000 1.195 160 A CA 2.067 54.021 52.037 -0.138 0.000 0.611 160 A CB -1.568 17.382 19.000 -0.083 0.000 0.835 160 A HN 0.072 nan 8.150 nan 0.000 0.443 161 D N -0.415 119.937 120.400 -0.080 0.000 2.309 161 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 161 D C 1.997 178.284 176.300 -0.021 0.000 0.968 161 D CA 1.075 55.049 54.000 -0.044 0.000 0.882 161 D CB -0.010 40.763 40.800 -0.044 0.000 0.918 161 D HN 0.460 nan 8.370 nan 0.000 0.503 162 A N -0.227 122.549 122.820 -0.073 0.000 1.840 162 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 162 A C 2.362 179.891 177.584 -0.091 0.000 1.198 162 A CA 0.920 52.938 52.037 -0.032 0.000 0.608 162 A CB -0.826 18.137 19.000 -0.062 0.000 0.839 162 A HN 0.107 nan 8.150 nan 0.000 0.443 163 V N 0.381 120.077 119.914 -0.363 0.000 2.282 163 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 163 V C 3.047 179.059 176.094 -0.137 0.000 1.057 163 V CA 2.199 64.291 62.300 -0.345 0.000 1.032 163 V CB -1.555 30.028 31.823 -0.399 0.000 0.645 163 V HN 0.643 nan 8.190 nan 0.000 0.447 164 A N 0.053 122.818 122.820 -0.092 0.000 1.842 164 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 164 A C 2.124 179.708 177.584 -0.001 0.000 1.206 164 A CA 2.405 54.417 52.037 -0.042 0.000 0.630 164 A CB -0.992 17.996 19.000 -0.020 0.000 0.839 164 A HN 0.543 nan 8.150 nan 0.000 0.447 165 F N 0.810 120.718 119.950 -0.071 0.000 2.063 165 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 165 F C 2.011 177.790 175.800 -0.034 0.000 1.109 165 F CA 2.189 60.164 58.000 -0.041 0.000 1.212 165 F CB -0.373 38.619 39.000 -0.014 0.000 0.973 165 F HN 0.237 nan 8.300 nan 0.000 0.480 166 I N 0.255 120.802 120.570 -0.038 0.000 2.142 166 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 166 I C 2.517 178.519 176.117 -0.192 0.000 1.078 166 I CA 1.966 63.187 61.300 -0.132 0.000 1.343 166 I CB -0.855 37.139 38.000 -0.011 0.000 1.046 166 I HN 0.253 nan 8.210 nan 0.000 0.405 167 E N 0.581 120.697 120.200 -0.141 0.000 2.171 167 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 167 E C 1.828 178.320 176.600 -0.181 0.000 0.997 167 E CA 1.233 57.553 56.400 -0.134 0.000 0.810 167 E CB -0.009 29.627 29.700 -0.107 0.000 0.738 167 E HN 0.261 nan 8.360 nan 0.000 0.467 168 S N -0.238 115.326 115.700 -0.226 0.000 2.906 168 S HA 0.003 4.473 4.470 -0.000 0.000 0.234 168 S C -0.523 173.846 174.600 -0.384 0.000 0.973 168 S CA 0.388 58.429 58.200 -0.265 0.000 1.036 168 S CB -0.155 62.910 63.200 -0.224 0.000 0.798 168 S HN 0.152 nan 8.310 nan 0.000 0.498 169 T N 1.615 115.937 114.554 -0.387 0.000 3.477 169 T HA 0.244 4.594 4.350 -0.000 0.000 0.277 169 T C -1.206 173.334 174.700 -0.266 0.000 1.090 169 T CA -0.555 61.257 62.100 -0.481 0.000 1.635 169 T CB -0.376 68.281 68.868 -0.352 0.000 0.817 169 T HN 0.355 nan 8.240 nan 0.000 0.609 170 Y N 1.003 121.249 120.300 -0.089 0.000 3.091 170 Y HA -0.215 4.335 4.550 -0.000 0.000 0.189 170 Y C 0.315 176.173 175.900 -0.069 0.000 1.520 170 Y CA 0.512 58.571 58.100 -0.068 0.000 1.121 170 Y CB -2.119 36.307 38.460 -0.056 0.000 1.411 170 Y HN 0.865 nan 8.280 nan 0.000 0.459 171 D N -3.230 117.177 120.400 0.011 0.000 2.871 171 D HA 0.671 5.311 4.640 -0.000 0.000 0.330 171 D C -1.369 174.905 176.300 -0.043 0.000 1.364 171 D CA -0.893 53.098 54.000 -0.015 0.000 0.759 171 D CB 0.960 41.742 40.800 -0.029 0.000 1.325 171 D HN 0.022 nan 8.370 nan 0.000 0.452 172 V N -0.337 119.551 119.914 -0.044 0.000 3.001 172 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 172 V C 0.320 176.388 176.094 -0.043 0.000 1.099 172 V CA -0.811 61.463 62.300 -0.044 0.000 0.989 172 V CB 1.422 33.225 31.823 -0.033 0.000 1.040 172 V HN 0.841 nan 8.190 nan 0.000 0.434 173 E N 1.242 121.418 120.200 -0.040 0.000 3.601 173 E HA 0.646 4.996 4.350 -0.000 0.000 0.273 173 E C -0.332 176.264 176.600 -0.008 0.000 1.368 173 E CA -0.600 55.783 56.400 -0.028 0.000 1.286 173 E CB 0.608 30.276 29.700 -0.053 0.000 1.383 173 E HN 0.385 nan 8.360 nan 0.000 0.746 174 V N 0.000 119.916 119.914 0.004 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.309 62.300 0.015 0.000 1.235 174 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556