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 1u7k_1_E DATA FIRST_RESID 1 DATA SEQUENCE PLRXGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTQR GRNHLVLYRQ LLLAGXQNAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.719 177.300 -0.969 0.000 1.155 1 P CA 0.000 62.318 63.100 -1.303 0.000 0.800 1 P CB 0.000 30.396 31.700 -2.174 0.000 0.726 2 L N 1.514 122.456 121.223 -0.467 0.000 2.354 2 L HA 0.840 5.182 4.340 0.004 0.000 0.269 2 L C 0.394 177.306 176.870 0.071 0.000 1.005 2 L CA -0.649 54.089 54.840 -0.170 0.000 0.819 2 L CB 2.301 44.245 42.059 -0.192 0.000 1.311 2 L HN 0.526 nan 8.230 nan 0.000 0.423 6 G N -0.408 108.393 108.800 0.001 0.000 2.985 6 G HA2 0.202 4.164 3.960 0.004 0.000 0.209 6 G HA3 0.202 4.164 3.960 0.004 0.000 0.209 6 G C 0.686 175.591 174.900 0.009 0.000 1.165 6 G CA 1.029 46.130 45.100 0.001 0.000 0.776 6 G HN 0.943 nan 8.290 nan 0.000 0.541 7 N N -0.542 118.169 118.700 0.018 0.000 2.467 7 N HA 0.231 4.973 4.740 0.004 0.000 0.278 7 N C 1.150 176.676 175.510 0.028 0.000 1.306 7 N CA -0.506 52.557 53.050 0.021 0.000 0.905 7 N CB -0.040 38.461 38.487 0.023 0.000 1.236 7 N HN 0.136 nan 8.380 nan 0.000 0.509 8 G N 0.019 108.835 108.800 0.027 0.000 2.296 8 G HA2 -0.312 3.650 3.960 0.004 0.000 0.282 8 G HA3 -0.312 3.650 3.960 0.004 0.000 0.282 8 G C -0.345 174.583 174.900 0.047 0.000 1.014 8 G CA 0.422 45.542 45.100 0.032 0.000 0.812 8 G HN 0.550 nan 8.290 nan 0.000 0.508 9 Q N -0.908 118.926 119.800 0.057 0.000 2.282 9 Q HA 0.568 4.910 4.340 0.004 0.000 0.260 9 Q C -0.092 175.971 176.000 0.105 0.000 0.964 9 Q CA -1.036 54.818 55.803 0.084 0.000 0.880 9 Q CB 1.646 30.434 28.738 0.083 0.000 1.286 9 Q HN 0.214 nan 8.270 nan 0.000 0.445 10 L N 3.080 124.393 121.223 0.150 0.000 2.410 10 L HA 0.152 4.494 4.340 0.004 0.000 0.273 10 L C -0.072 176.903 176.870 0.176 0.000 1.152 10 L CA 0.774 55.703 54.840 0.148 0.000 0.855 10 L CB 0.805 42.986 42.059 0.203 0.000 1.129 10 L HN 0.573 nan 8.230 nan 0.000 0.463 11 Q N 3.869 123.740 119.800 0.118 0.000 2.340 11 Q HA 0.273 4.616 4.340 0.004 0.000 0.268 11 Q C -1.860 174.243 176.000 0.172 0.000 1.031 11 Q CA -0.749 55.150 55.803 0.159 0.000 0.804 11 Q CB 1.534 30.343 28.738 0.119 0.000 1.286 11 Q HN 0.601 nan 8.270 nan 0.000 0.448 12 Y N 4.505 124.854 120.300 0.081 0.000 2.342 12 Y HA 0.580 5.132 4.550 0.003 0.000 0.334 12 Y C -1.553 174.495 175.900 0.247 0.000 1.067 12 Y CA -0.477 57.644 58.100 0.035 0.000 1.128 12 Y CB 0.880 39.319 38.460 -0.034 0.000 1.200 12 Y HN 0.749 nan 8.280 nan 0.000 0.464 13 W N 7.180 127.869 121.300 -1.018 0.000 3.217 13 W HA 0.742 5.403 4.660 0.002 0.000 0.323 13 W C -3.352 172.575 176.519 -0.987 0.000 1.216 13 W CA -2.624 54.294 57.345 -0.711 0.000 1.194 13 W CB 0.781 30.060 29.460 -0.302 0.000 1.397 13 W HN 0.389 nan 8.180 nan 0.000 0.537 14 P HA 0.198 nan 4.420 nan 0.000 0.274 14 P C -0.597 176.466 177.300 -0.394 0.000 1.237 14 P CA 0.017 62.883 63.100 -0.389 0.000 0.793 14 P CB 0.624 32.335 31.700 0.019 0.000 0.977 15 F N 0.012 119.792 119.950 -0.284 0.000 2.602 15 F HA 0.007 4.536 4.527 0.003 0.000 0.367 15 F C 1.746 177.484 175.800 -0.103 0.000 1.126 15 F CA 0.349 58.226 58.000 -0.205 0.000 1.321 15 F CB 0.319 39.215 39.000 -0.173 0.000 1.094 15 F HN 0.198 nan 8.300 nan 0.000 0.594 16 S N 1.661 117.465 115.700 0.174 0.000 2.549 16 S HA 0.035 4.507 4.470 0.004 0.000 0.279 16 S C 1.202 175.756 174.600 -0.077 0.000 1.321 16 S CA -0.287 57.952 58.200 0.065 0.000 1.054 16 S CB 0.804 64.039 63.200 0.059 0.000 0.899 16 S HN 0.762 nan 8.310 nan 0.000 0.497 17 S N 4.083 119.743 115.700 -0.066 0.000 2.402 17 S HA -0.090 4.382 4.470 0.004 0.000 0.229 17 S C 1.923 176.415 174.600 -0.180 0.000 1.021 17 S CA 1.313 59.409 58.200 -0.174 0.000 0.974 17 S CB -0.691 62.509 63.200 0.000 0.000 0.800 17 S HN 0.656 nan 8.310 nan 0.000 0.484 18 S N 2.288 117.941 115.700 -0.078 0.000 2.370 18 S HA -0.133 4.339 4.470 0.004 0.000 0.226 18 S C 1.590 176.021 174.600 -0.282 0.000 1.033 18 S CA 1.522 59.674 58.200 -0.081 0.000 1.011 18 S CB -0.638 62.533 63.200 -0.047 0.000 0.852 18 S HN 0.576 nan 8.310 nan 0.000 0.457 19 D N 1.386 121.509 120.400 -0.461 0.000 2.097 19 D HA -0.034 4.608 4.640 0.004 0.000 0.195 19 D C 1.984 177.396 176.300 -1.481 0.000 0.989 19 D CA 0.809 54.200 54.000 -1.015 0.000 0.827 19 D CB -0.416 39.760 40.800 -1.040 0.000 0.966 19 D HN 0.293 nan 8.370 nan 0.000 0.456 20 L N -0.282 120.314 121.223 -1.046 0.000 2.012 20 L HA -0.212 4.130 4.340 0.004 0.000 0.210 20 L C 2.552 179.141 176.870 -0.468 0.000 1.073 20 L CA 1.251 55.632 54.840 -0.766 0.000 0.748 20 L CB -0.563 41.060 42.059 -0.727 0.000 0.891 20 L HN 0.137 nan 8.230 nan 0.000 0.431 21 Y N -0.486 119.660 120.300 -0.257 0.000 2.242 21 Y HA -0.171 4.381 4.550 0.003 0.000 0.291 21 Y C 2.548 178.372 175.900 -0.128 0.000 1.137 21 Y CA 0.543 58.558 58.100 -0.142 0.000 1.181 21 Y CB -0.238 38.157 38.460 -0.109 0.000 0.989 21 Y HN 0.258 nan 8.280 nan 0.000 0.527 22 N N -0.591 118.055 118.700 -0.090 0.000 2.120 22 N HA -0.187 4.555 4.740 0.004 0.000 0.188 22 N C 1.419 176.954 175.510 0.043 0.000 1.024 22 N CA 1.278 54.287 53.050 -0.068 0.000 0.852 22 N CB -0.556 37.837 38.487 -0.157 0.000 1.003 22 N HN 0.385 nan 8.380 nan 0.000 0.424 23 W N 1.947 123.227 121.300 -0.032 0.000 2.358 23 W HA -0.021 4.642 4.660 0.005 0.000 0.303 23 W C 2.256 178.759 176.519 -0.027 0.000 1.208 23 W CA 0.551 57.865 57.345 -0.052 0.000 1.274 23 W CB -0.935 28.451 29.460 -0.122 0.000 1.138 23 W HN 0.217 nan 8.180 nan 0.000 0.515 24 K N 0.476 120.993 120.400 0.196 0.000 2.057 24 K HA -0.165 4.158 4.320 0.004 0.000 0.206 24 K C 1.551 178.219 176.600 0.114 0.000 1.050 24 K CA 1.655 58.025 56.287 0.138 0.000 0.935 24 K CB -0.366 32.217 32.500 0.138 0.000 0.715 24 K HN -0.091 nan 8.250 nan 0.000 0.439 25 N N 1.080 119.844 118.700 0.106 0.000 2.396 25 N HA -0.068 4.674 4.740 0.004 0.000 0.180 25 N C 0.706 176.257 175.510 0.068 0.000 1.028 25 N CA 0.711 53.805 53.050 0.073 0.000 0.893 25 N CB -0.088 38.432 38.487 0.054 0.000 0.967 25 N HN 0.317 nan 8.380 nan 0.000 0.440 26 N N 0.743 119.497 118.700 0.089 0.000 2.270 26 N HA 0.085 4.827 4.740 0.004 0.000 0.198 26 N C -0.561 174.993 175.510 0.073 0.000 1.117 26 N CA 0.161 53.259 53.050 0.081 0.000 0.845 26 N CB 0.481 39.028 38.487 0.100 0.000 0.980 26 N HN 0.229 nan 8.380 nan 0.000 0.486 27 N N 0.754 119.498 118.700 0.073 0.000 2.357 27 N HA 0.409 5.151 4.740 0.004 0.000 0.284 27 N C -2.714 172.826 175.510 0.050 0.000 1.236 27 N CA -0.966 52.119 53.050 0.058 0.000 0.774 27 N CB 2.381 40.906 38.487 0.064 0.000 1.534 27 N HN -0.135 nan 8.380 nan 0.000 0.478 28 P HA 0.093 nan 4.420 nan 0.000 0.274 28 P C -0.029 177.301 177.300 0.049 0.000 1.256 28 P CA -0.316 62.803 63.100 0.031 0.000 0.795 28 P CB 0.351 32.057 31.700 0.011 0.000 1.038 29 S N -0.011 115.718 115.700 0.050 0.000 2.589 29 S HA 0.066 4.539 4.470 0.004 0.000 0.265 29 S C 0.944 175.608 174.600 0.106 0.000 1.342 29 S CA -0.344 57.905 58.200 0.083 0.000 1.005 29 S CB -0.202 63.040 63.200 0.071 0.000 0.909 29 S HN 0.378 nan 8.310 nan 0.000 0.555 30 F N 1.958 121.904 119.950 -0.005 0.000 2.171 30 F HA -0.054 4.475 4.527 0.004 0.000 0.300 30 F C 2.474 178.268 175.800 -0.010 0.000 1.090 30 F CA 1.969 59.962 58.000 -0.012 0.000 1.293 30 F CB -0.787 38.205 39.000 -0.015 0.000 1.013 30 F HN 0.632 nan 8.300 nan 0.000 0.486 31 S N -0.124 115.606 115.700 0.049 0.000 2.383 31 S HA -0.167 4.306 4.470 0.004 0.000 0.227 31 S C 1.810 176.355 174.600 -0.091 0.000 1.026 31 S CA 1.370 59.542 58.200 -0.046 0.000 0.981 31 S CB -0.308 62.913 63.200 0.034 0.000 0.818 31 S HN 0.504 nan 8.310 nan 0.000 0.472 32 E N 0.322 120.490 120.200 -0.053 0.000 2.072 32 E HA -0.050 4.302 4.350 0.004 0.000 0.191 32 E C 0.122 176.673 176.600 -0.083 0.000 0.985 32 E CA 0.886 57.255 56.400 -0.051 0.000 0.801 32 E CB 0.221 29.910 29.700 -0.018 0.000 0.750 32 E HN 0.151 nan 8.360 nan 0.000 0.452 33 D N -1.724 118.608 120.400 -0.114 0.000 2.634 33 D HA 0.086 4.729 4.640 0.004 0.000 0.236 33 D C -2.331 173.857 176.300 -0.186 0.000 1.323 33 D CA -1.500 52.425 54.000 -0.124 0.000 0.884 33 D CB 0.871 41.633 40.800 -0.063 0.000 1.496 33 D HN -0.233 nan 8.370 nan 0.000 0.525 34 P HA -0.025 nan 4.420 nan 0.000 0.218 34 P C 1.490 178.674 177.300 -0.194 0.000 1.148 34 P CA 1.046 63.770 63.100 -0.627 0.000 0.822 34 P CB 0.308 31.482 31.700 -0.877 0.000 0.784 35 G N 0.348 109.070 108.800 -0.129 0.000 2.442 35 G HA2 -0.239 3.723 3.960 0.004 0.000 0.219 35 G HA3 -0.239 3.723 3.960 0.004 0.000 0.219 35 G C 1.538 176.430 174.900 -0.013 0.000 1.141 35 G CA 0.732 45.803 45.100 -0.049 0.000 0.763 35 G HN 0.212 nan 8.290 nan 0.000 0.554 36 K N 0.314 120.706 120.400 -0.012 0.000 1.984 36 K HA 0.107 4.429 4.320 0.004 0.000 0.209 36 K C 2.521 179.131 176.600 0.018 0.000 1.046 36 K CA 0.548 56.837 56.287 0.002 0.000 0.934 36 K CB -0.927 31.576 32.500 0.005 0.000 0.717 36 K HN 0.318 nan 8.250 nan 0.000 0.438 37 L N 1.317 122.579 121.223 0.065 0.000 2.191 37 L HA -0.142 4.201 4.340 0.004 0.000 0.212 37 L C 2.386 179.289 176.870 0.056 0.000 1.103 37 L CA 1.051 55.932 54.840 0.069 0.000 0.769 37 L CB -0.598 41.549 42.059 0.148 0.000 0.908 37 L HN 0.242 nan 8.230 nan 0.000 0.438 38 T N -0.209 114.418 114.554 0.122 0.000 2.708 38 T HA -0.166 4.186 4.350 0.004 0.000 0.266 38 T C 2.006 176.709 174.700 0.006 0.000 1.037 38 T CA 1.357 63.513 62.100 0.094 0.000 1.146 38 T CB -0.179 68.774 68.868 0.143 0.000 0.865 38 T HN 0.457 nan 8.240 nan 0.000 0.435 39 A N 1.013 123.828 122.820 -0.008 0.000 1.933 39 A HA 0.025 4.347 4.320 0.004 0.000 0.218 39 A C 2.285 179.822 177.584 -0.078 0.000 1.175 39 A CA 1.263 53.280 52.037 -0.034 0.000 0.628 39 A CB -0.815 18.169 19.000 -0.027 0.000 0.814 39 A HN 0.497 nan 8.150 nan 0.000 0.444 40 L N -0.570 120.586 121.223 -0.110 0.000 2.027 40 L HA -0.102 4.240 4.340 0.004 0.000 0.206 40 L C 2.344 179.035 176.870 -0.299 0.000 1.074 40 L CA 1.588 56.292 54.840 -0.226 0.000 0.745 40 L CB -0.219 41.683 42.059 -0.261 0.000 0.898 40 L HN 0.409 nan 8.230 nan 0.000 0.433 41 I N -0.146 120.288 120.570 -0.227 0.000 2.315 41 I HA -0.290 3.882 4.170 0.004 0.000 0.248 41 I C 2.512 178.545 176.117 -0.141 0.000 1.117 41 I CA 1.486 62.655 61.300 -0.219 0.000 1.404 41 I CB -0.356 37.552 38.000 -0.154 0.000 1.071 41 I HN 0.440 nan 8.210 nan 0.000 0.419 42 E N 0.634 120.778 120.200 -0.092 0.000 2.070 42 E HA -0.292 4.060 4.350 0.004 0.000 0.197 42 E C 2.264 178.833 176.600 -0.051 0.000 1.004 42 E CA 1.891 58.260 56.400 -0.052 0.000 0.805 42 E CB -0.042 29.638 29.700 -0.033 0.000 0.744 42 E HN 0.321 nan 8.360 nan 0.000 0.451 43 S N -0.682 114.970 115.700 -0.079 0.000 2.348 43 S HA -0.120 4.352 4.470 0.004 0.000 0.221 43 S C 2.033 176.610 174.600 -0.037 0.000 1.033 43 S CA 1.258 59.423 58.200 -0.057 0.000 1.010 43 S CB -0.247 62.904 63.200 -0.082 0.000 0.891 43 S HN 0.263 nan 8.310 nan 0.000 0.442 44 V N 2.441 122.274 119.914 -0.135 0.000 2.407 44 V HA -0.152 3.970 4.120 0.004 0.000 0.248 44 V C 2.353 178.479 176.094 0.053 0.000 1.055 44 V CA 1.717 63.962 62.300 -0.092 0.000 1.049 44 V CB -0.757 30.773 31.823 -0.490 0.000 0.662 44 V HN 0.483 nan 8.190 nan 0.000 0.455 45 L N -0.470 120.758 121.223 0.010 0.000 2.129 45 L HA -0.218 4.124 4.340 0.004 0.000 0.212 45 L C 2.503 179.417 176.870 0.074 0.000 1.087 45 L CA 1.929 56.805 54.840 0.059 0.000 0.757 45 L CB -0.824 41.259 42.059 0.041 0.000 0.896 45 L HN 0.367 nan 8.230 nan 0.000 0.434 46 T N -1.576 113.014 114.554 0.060 0.000 2.866 46 T HA -0.106 4.246 4.350 0.004 0.000 0.250 46 T C 1.946 176.690 174.700 0.074 0.000 1.033 46 T CA 1.640 63.775 62.100 0.058 0.000 1.145 46 T CB -0.128 68.763 68.868 0.038 0.000 0.866 46 T HN 0.524 nan 8.240 nan 0.000 0.434 47 T N -0.139 114.479 114.554 0.106 0.000 2.867 47 T HA -0.119 4.233 4.350 0.004 0.000 0.268 47 T C 1.527 176.243 174.700 0.026 0.000 1.057 47 T CA 1.323 63.472 62.100 0.082 0.000 1.136 47 T CB -0.453 68.478 68.868 0.105 0.000 0.874 47 T HN 0.436 nan 8.240 nan 0.000 0.466 48 H N 0.875 119.982 119.070 0.061 0.000 2.575 48 H HA 0.389 4.947 4.556 0.004 0.000 0.267 48 H C 0.515 175.776 175.328 -0.111 0.000 0.966 48 H CA -0.245 55.804 56.048 0.001 0.000 1.165 48 H CB -0.070 29.744 29.762 0.087 0.000 1.433 48 H HN 0.392 nan 8.280 nan 0.000 0.544 49 Q N 0.885 120.722 119.800 0.062 0.000 2.417 49 Q HA -0.141 4.202 4.340 0.004 0.000 0.350 49 Q C -2.352 173.631 176.000 -0.029 0.000 1.364 49 Q CA -0.155 55.660 55.803 0.019 0.000 1.024 49 Q CB -0.916 27.820 28.738 -0.004 0.000 1.235 49 Q HN 0.441 nan 8.270 nan 0.000 0.388 50 P HA -0.040 nan 4.420 nan 0.000 0.271 50 P C 0.423 177.755 177.300 0.052 0.000 1.216 50 P CA 0.282 63.355 63.100 -0.045 0.000 0.776 50 P CB 0.791 32.540 31.700 0.082 0.000 0.881 51 T N -0.835 113.756 114.554 0.061 0.000 2.698 51 T HA 0.003 4.355 4.350 0.004 0.000 0.295 51 T C 0.975 175.781 174.700 0.177 0.000 1.007 51 T CA -0.416 61.779 62.100 0.160 0.000 0.980 51 T CB 0.064 69.029 68.868 0.162 0.000 1.036 51 T HN 0.522 nan 8.240 nan 0.000 0.526 52 W N 0.776 122.067 121.300 -0.014 0.000 2.338 52 W HA -0.114 4.547 4.660 0.002 0.000 0.304 52 W C 1.803 178.236 176.519 -0.143 0.000 1.212 52 W CA 1.823 59.029 57.345 -0.231 0.000 1.264 52 W CB -0.350 28.811 29.460 -0.499 0.000 1.142 52 W HN 0.753 nan 8.180 nan 0.000 0.512 53 D N 0.081 120.604 120.400 0.206 0.000 2.117 53 D HA -0.206 4.436 4.640 0.004 0.000 0.197 53 D C 1.529 177.820 176.300 -0.014 0.000 0.987 53 D CA 1.736 55.780 54.000 0.073 0.000 0.829 53 D CB -0.621 40.263 40.800 0.139 0.000 0.961 53 D HN 0.234 nan 8.370 nan 0.000 0.460 54 D N 0.601 121.032 120.400 0.053 0.000 2.123 54 D HA -0.113 4.529 4.640 0.004 0.000 0.196 54 D C 2.273 178.672 176.300 0.164 0.000 0.992 54 D CA 0.555 54.623 54.000 0.113 0.000 0.833 54 D CB -0.504 40.273 40.800 -0.039 0.000 0.954 54 D HN 0.208 nan 8.370 nan 0.000 0.455 55 C N 1.095 120.415 119.300 0.034 0.000 2.429 55 C HA -0.112 4.350 4.460 0.004 0.000 0.277 55 C C 2.613 177.528 174.990 -0.126 0.000 1.262 55 C CA 0.420 59.441 59.018 0.005 0.000 1.733 55 C CB -0.646 27.137 27.740 0.071 0.000 2.010 55 C HN 0.372 nan 8.230 nan 0.000 0.483 56 Q N 0.531 120.140 119.800 -0.318 0.000 2.124 56 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 56 Q C 2.122 178.036 176.000 -0.143 0.000 0.977 56 Q CA 1.372 56.982 55.803 -0.321 0.000 0.850 56 Q CB -0.665 27.782 28.738 -0.484 0.000 0.901 56 Q HN 0.730 nan 8.270 nan 0.000 0.429 57 Q N 0.032 119.795 119.800 -0.061 0.000 2.050 57 Q HA -0.134 4.209 4.340 0.004 0.000 0.202 57 Q C 2.205 178.169 176.000 -0.060 0.000 0.980 57 Q CA 0.938 56.734 55.803 -0.011 0.000 0.840 57 Q CB -0.219 28.585 28.738 0.111 0.000 0.898 57 Q HN 0.227 nan 8.270 nan 0.000 0.424 58 L N 0.883 122.081 121.223 -0.042 0.000 1.989 58 L HA -0.200 4.143 4.340 0.004 0.000 0.211 58 L C 2.109 178.905 176.870 -0.124 0.000 1.071 58 L CA 1.702 56.453 54.840 -0.149 0.000 0.749 58 L CB -0.651 41.352 42.059 -0.094 0.000 0.890 58 L HN 0.178 nan 8.230 nan 0.000 0.431 59 L N -0.969 120.192 121.223 -0.103 0.000 2.093 59 L HA -0.098 4.244 4.340 0.004 0.000 0.208 59 L C 2.495 179.306 176.870 -0.099 0.000 1.085 59 L CA 1.155 55.926 54.840 -0.114 0.000 0.755 59 L CB -1.387 40.604 42.059 -0.113 0.000 0.904 59 L HN 0.478 nan 8.230 nan 0.000 0.435 60 G N -0.900 107.847 108.800 -0.088 0.000 2.448 60 G HA2 -0.193 3.769 3.960 0.004 0.000 0.219 60 G HA3 -0.193 3.769 3.960 0.004 0.000 0.219 60 G C 1.560 176.431 174.900 -0.049 0.000 1.127 60 G CA 1.260 46.322 45.100 -0.063 0.000 0.766 60 G HN 0.298 nan 8.290 nan 0.000 0.552 61 T N 0.681 115.192 114.554 -0.073 0.000 2.939 61 T HA 0.148 4.500 4.350 0.004 0.000 0.254 61 T C 2.269 176.950 174.700 -0.032 0.000 1.041 61 T CA 0.299 62.359 62.100 -0.066 0.000 1.142 61 T CB -0.021 68.746 68.868 -0.169 0.000 0.874 61 T HN 0.137 nan 8.240 nan 0.000 0.452 62 L N 0.200 121.393 121.223 -0.050 0.000 2.446 62 L HA 0.342 4.685 4.340 0.004 0.000 0.219 62 L C 0.303 177.163 176.870 -0.016 0.000 1.116 62 L CA 0.420 55.249 54.840 -0.018 0.000 0.844 62 L CB -0.061 41.978 42.059 -0.032 0.000 0.970 62 L HN 0.135 nan 8.230 nan 0.000 0.457 63 L N -0.545 120.647 121.223 -0.052 0.000 2.342 63 L HA 0.390 4.732 4.340 0.004 0.000 0.271 63 L C 0.509 177.366 176.870 -0.023 0.000 1.008 63 L CA -0.690 54.115 54.840 -0.058 0.000 0.818 63 L CB 1.920 43.880 42.059 -0.165 0.000 1.296 63 L HN 0.026 nan 8.230 nan 0.000 0.427 64 T N -1.664 112.893 114.554 0.006 0.000 2.726 64 T HA 0.147 4.499 4.350 0.004 0.000 0.294 64 T C 1.341 176.041 174.700 -0.001 0.000 1.013 64 T CA 0.001 62.109 62.100 0.013 0.000 0.996 64 T CB 1.138 70.025 68.868 0.032 0.000 1.016 64 T HN 0.724 nan 8.240 nan 0.000 0.529 65 G N 0.176 108.979 108.800 0.005 0.000 2.446 65 G HA2 -0.185 3.777 3.960 0.004 0.000 0.217 65 G HA3 -0.185 3.777 3.960 0.004 0.000 0.217 65 G C 1.267 176.170 174.900 0.005 0.000 1.168 65 G CA 0.918 46.019 45.100 0.002 0.000 0.771 65 G HN 0.888 nan 8.290 nan 0.000 0.551 66 E N 0.594 120.804 120.200 0.016 0.000 2.072 66 E HA -0.044 4.309 4.350 0.004 0.000 0.191 66 E C 2.350 178.966 176.600 0.027 0.000 0.985 66 E CA 1.125 57.539 56.400 0.024 0.000 0.801 66 E CB -0.152 29.568 29.700 0.033 0.000 0.750 66 E HN 0.564 nan 8.360 nan 0.000 0.452 67 E N 1.217 121.435 120.200 0.031 0.000 2.031 67 E HA -0.218 4.135 4.350 0.004 0.000 0.193 67 E C 2.060 178.612 176.600 -0.079 0.000 0.994 67 E CA 1.098 57.514 56.400 0.026 0.000 0.800 67 E CB -0.065 29.666 29.700 0.051 0.000 0.752 67 E HN 0.091 nan 8.360 nan 0.000 0.447 68 K N 0.753 121.102 120.400 -0.085 0.000 2.032 68 K HA -0.269 4.053 4.320 0.004 0.000 0.209 68 K C 2.298 178.868 176.600 -0.050 0.000 1.048 68 K CA 1.531 57.760 56.287 -0.097 0.000 0.927 68 K CB 0.041 32.501 32.500 -0.067 0.000 0.712 68 K HN -0.088 nan 8.250 nan 0.000 0.441 69 Q N 0.516 120.306 119.800 -0.017 0.000 2.135 69 Q HA -0.106 4.236 4.340 0.004 0.000 0.204 69 Q C 1.976 177.977 176.000 0.003 0.000 0.981 69 Q CA 1.558 57.365 55.803 0.006 0.000 0.856 69 Q CB -0.051 28.696 28.738 0.016 0.000 0.902 69 Q HN 0.231 nan 8.270 nan 0.000 0.425 70 R N -1.035 119.465 120.500 -0.000 0.000 2.081 70 R HA -0.093 4.249 4.340 0.004 0.000 0.235 70 R C 2.028 178.317 176.300 -0.018 0.000 1.131 70 R CA 1.300 57.406 56.100 0.010 0.000 0.960 70 R CB -0.148 30.182 30.300 0.050 0.000 0.856 70 R HN 0.153 nan 8.270 nan 0.000 0.436 71 V N 1.256 121.133 119.914 -0.062 0.000 2.295 71 V HA -0.254 3.868 4.120 0.004 0.000 0.246 71 V C 2.276 178.307 176.094 -0.105 0.000 1.049 71 V CA 1.676 63.911 62.300 -0.108 0.000 1.024 71 V CB -0.362 31.336 31.823 -0.208 0.000 0.648 71 V HN 0.339 nan 8.190 nan 0.000 0.447 72 L N -0.841 120.358 121.223 -0.041 0.000 2.093 72 L HA -0.161 4.181 4.340 0.004 0.000 0.208 72 L C 2.414 179.247 176.870 -0.063 0.000 1.085 72 L CA 1.323 56.175 54.840 0.020 0.000 0.755 72 L CB -0.586 41.575 42.059 0.170 0.000 0.904 72 L HN 0.306 nan 8.230 nan 0.000 0.435 73 L N -0.500 120.704 121.223 -0.032 0.000 2.017 73 L HA -0.193 4.149 4.340 0.004 0.000 0.208 73 L C 2.757 179.576 176.870 -0.084 0.000 1.073 73 L CA 1.163 55.984 54.840 -0.033 0.000 0.745 73 L CB -0.541 41.513 42.059 -0.008 0.000 0.894 73 L HN 0.285 nan 8.230 nan 0.000 0.432 74 E N 0.177 120.318 120.200 -0.099 0.000 2.150 74 E HA -0.144 4.208 4.350 0.004 0.000 0.193 74 E C 2.274 178.751 176.600 -0.205 0.000 0.985 74 E CA 1.215 57.548 56.400 -0.112 0.000 0.814 74 E CB -0.185 29.472 29.700 -0.071 0.000 0.752 74 E HN 0.461 nan 8.360 nan 0.000 0.466 75 A N 1.528 124.133 122.820 -0.359 0.000 1.902 75 A HA -0.174 4.148 4.320 0.004 0.000 0.217 75 A C 2.184 179.405 177.584 -0.604 0.000 1.181 75 A CA 1.358 53.009 52.037 -0.644 0.000 0.623 75 A CB -0.419 17.800 19.000 -1.302 0.000 0.818 75 A HN 0.101 nan 8.150 nan 0.000 0.443 76 R N -0.494 119.725 120.500 -0.468 0.000 2.148 76 R HA -0.032 4.310 4.340 0.004 0.000 0.227 76 R C 1.848 178.092 176.300 -0.093 0.000 1.103 76 R CA 1.358 57.342 56.100 -0.193 0.000 0.983 76 R CB -0.158 30.127 30.300 -0.024 0.000 0.874 76 R HN 0.451 nan 8.270 nan 0.000 0.451 77 K N -0.190 120.147 120.400 -0.105 0.000 2.432 77 K HA 0.056 4.378 4.320 0.004 0.000 0.196 77 K C 1.149 177.714 176.600 -0.058 0.000 1.038 77 K CA 0.762 57.015 56.287 -0.058 0.000 0.986 77 K CB 0.467 32.937 32.500 -0.049 0.000 0.782 77 K HN 0.091 nan 8.250 nan 0.000 0.485 78 A N 0.867 123.631 122.820 -0.093 0.000 2.460 78 A HA 0.164 4.486 4.320 0.004 0.000 0.258 78 A C 0.217 177.776 177.584 -0.042 0.000 1.300 78 A CA -0.337 51.657 52.037 -0.071 0.000 0.913 78 A CB 0.288 19.230 19.000 -0.097 0.000 1.031 78 A HN -0.049 nan 8.150 nan 0.000 0.512 79 V N 1.091 120.993 119.914 -0.020 0.000 2.686 79 V HA 0.243 4.365 4.120 0.004 0.000 0.295 79 V C 0.533 176.645 176.094 0.029 0.000 1.055 79 V CA -0.092 62.226 62.300 0.029 0.000 1.050 79 V CB 0.827 32.693 31.823 0.072 0.000 0.984 79 V HN 0.557 nan 8.190 nan 0.000 0.482 80 R N 1.891 122.414 120.500 0.038 0.000 2.832 80 R HA 0.657 5.000 4.340 0.004 0.000 0.271 80 R C 0.256 176.578 176.300 0.037 0.000 0.996 80 R CA -0.510 55.608 56.100 0.029 0.000 0.977 80 R CB 1.932 32.244 30.300 0.019 0.000 1.168 80 R HN 0.868 nan 8.270 nan 0.000 0.482 81 G N -0.079 108.739 108.800 0.029 0.000 2.537 81 G HA2 0.016 3.978 3.960 0.004 0.000 0.297 81 G HA3 0.016 3.978 3.960 0.004 0.000 0.297 81 G C 0.399 175.311 174.900 0.021 0.000 1.310 81 G CA -0.556 44.562 45.100 0.030 0.000 1.027 81 G HN 0.515 nan 8.290 nan 0.000 0.505 82 N N 0.378 119.089 118.700 0.018 0.000 2.520 82 N HA -0.090 4.652 4.740 0.004 0.000 0.185 82 N C 1.278 176.791 175.510 0.006 0.000 1.068 82 N CA 1.207 54.263 53.050 0.009 0.000 0.911 82 N CB 0.110 38.602 38.487 0.008 0.000 0.961 82 N HN 0.646 nan 8.380 nan 0.000 0.446 83 D N -1.110 119.295 120.400 0.008 0.000 2.340 83 D HA 0.105 4.748 4.640 0.004 0.000 0.220 83 D C 1.193 177.496 176.300 0.005 0.000 1.039 83 D CA 0.435 54.438 54.000 0.006 0.000 0.866 83 D CB -0.348 40.456 40.800 0.007 0.000 0.913 83 D HN 0.125 nan 8.370 nan 0.000 0.523 84 G N 0.321 109.125 108.800 0.006 0.000 2.136 84 G HA2 -0.299 3.663 3.960 0.004 0.000 0.242 84 G HA3 -0.299 3.663 3.960 0.004 0.000 0.242 84 G C 0.070 174.973 174.900 0.006 0.000 0.989 84 G CA -0.038 45.065 45.100 0.005 0.000 0.682 84 G HN 0.480 nan 8.290 nan 0.000 0.522 85 R N -0.083 120.422 120.500 0.008 0.000 2.787 85 R HA 0.547 4.889 4.340 0.004 0.000 0.271 85 R C -2.747 173.559 176.300 0.010 0.000 0.993 85 R CA -2.228 53.876 56.100 0.007 0.000 0.993 85 R CB 1.253 31.557 30.300 0.007 0.000 1.155 85 R HN 0.010 nan 8.270 nan 0.000 0.486 86 P HA -0.035 nan 4.420 nan 0.000 0.266 86 P C -0.544 176.764 177.300 0.014 0.000 1.195 86 P CA 0.311 63.416 63.100 0.009 0.000 0.768 86 P CB 0.695 32.397 31.700 0.004 0.000 0.838 87 T N 1.539 116.104 114.554 0.019 0.000 2.933 87 T HA 0.352 4.704 4.350 0.004 0.000 0.305 87 T C -0.259 174.458 174.700 0.027 0.000 1.092 87 T CA -0.358 61.756 62.100 0.025 0.000 1.008 87 T CB 1.040 69.928 68.868 0.033 0.000 1.102 87 T HN 0.150 nan 8.240 nan 0.000 0.469 88 Q N 2.451 122.267 119.800 0.026 0.000 2.139 88 Q HA 0.453 4.796 4.340 0.004 0.000 0.219 88 Q C -0.174 175.846 176.000 0.034 0.000 0.805 88 Q CA -0.103 55.717 55.803 0.028 0.000 1.024 88 Q CB 0.437 29.187 28.738 0.020 0.000 1.163 88 Q HN 0.595 nan 8.270 nan 0.000 0.485 89 L N 2.229 123.474 121.223 0.037 0.000 2.562 89 L HA 0.055 4.397 4.340 0.004 0.000 0.271 89 L C -1.433 175.467 176.870 0.049 0.000 1.167 89 L CA -1.139 53.725 54.840 0.039 0.000 0.917 89 L CB 0.378 42.460 42.059 0.038 0.000 1.187 89 L HN 0.023 nan 8.230 nan 0.000 0.482 90 P HA -0.222 nan 4.420 nan 0.000 0.216 90 P C 1.061 178.398 177.300 0.061 0.000 1.154 90 P CA 1.783 64.915 63.100 0.052 0.000 0.865 90 P CB -0.006 31.718 31.700 0.040 0.000 0.789 91 N N -0.411 118.321 118.700 0.055 0.000 2.188 91 N HA -0.169 4.573 4.740 0.004 0.000 0.184 91 N C 1.566 177.126 175.510 0.084 0.000 1.018 91 N CA 1.090 54.176 53.050 0.060 0.000 0.858 91 N CB -0.851 37.664 38.487 0.048 0.000 0.989 91 N HN 0.180 nan 8.380 nan 0.000 0.426 92 E N 0.230 120.481 120.200 0.084 0.000 2.152 92 E HA -0.061 4.291 4.350 0.004 0.000 0.192 92 E C 2.004 178.686 176.600 0.137 0.000 0.983 92 E CA 0.770 57.233 56.400 0.105 0.000 0.818 92 E CB 0.084 29.833 29.700 0.081 0.000 0.758 92 E HN 0.225 nan 8.360 nan 0.000 0.467 93 V N 2.000 121.988 119.914 0.123 0.000 2.270 93 V HA -0.228 3.894 4.120 0.004 0.000 0.245 93 V C 1.707 177.924 176.094 0.205 0.000 1.043 93 V CA 2.012 64.403 62.300 0.153 0.000 1.014 93 V CB -0.363 31.528 31.823 0.114 0.000 0.645 93 V HN 0.144 nan 8.190 nan 0.000 0.447 94 D N 0.112 120.605 120.400 0.155 0.000 2.178 94 D HA -0.076 4.567 4.640 0.004 0.000 0.202 94 D C 2.127 178.520 176.300 0.155 0.000 0.974 94 D CA 1.451 55.535 54.000 0.140 0.000 0.841 94 D CB -0.212 40.633 40.800 0.074 0.000 0.953 94 D HN 0.428 nan 8.370 nan 0.000 0.478 95 A N 0.389 123.317 122.820 0.180 0.000 1.929 95 A HA 0.109 4.431 4.320 0.004 0.000 0.216 95 A C 2.192 180.017 177.584 0.403 0.000 1.176 95 A CA 1.739 53.915 52.037 0.232 0.000 0.628 95 A CB -0.344 18.792 19.000 0.226 0.000 0.816 95 A HN 0.221 nan 8.150 nan 0.000 0.444 96 A N -2.524 120.539 122.820 0.405 0.000 1.943 96 A HA 0.394 4.716 4.320 0.004 0.000 0.213 96 A C 0.704 178.693 177.584 0.675 0.000 1.181 96 A CA 0.729 53.066 52.037 0.500 0.000 0.653 96 A CB -0.088 19.123 19.000 0.351 0.000 0.833 96 A HN 0.570 nan 8.150 nan 0.000 0.451 97 F N 1.163 121.363 119.950 0.416 0.000 2.710 97 F HA 0.359 4.888 4.527 0.004 0.000 0.345 97 F C -2.736 173.296 175.800 0.386 0.000 1.362 97 F CA -2.698 55.598 58.000 0.493 0.000 1.175 97 F CB 1.583 40.752 39.000 0.282 0.000 1.561 97 F HN -0.036 nan 8.300 nan 0.000 0.593 98 P HA 0.104 nan 4.420 nan 0.000 0.271 98 P C 0.652 178.045 177.300 0.154 0.000 1.216 98 P CA 0.100 63.208 63.100 0.012 0.000 0.776 98 P CB 1.496 32.951 31.700 -0.407 0.000 0.881 99 L N 0.350 121.676 121.223 0.170 0.000 2.446 99 L HA 0.107 4.450 4.340 0.004 0.000 0.219 99 L C 1.240 178.267 176.870 0.260 0.000 1.116 99 L CA 0.801 55.796 54.840 0.257 0.000 0.844 99 L CB -0.106 42.069 42.059 0.193 0.000 0.970 99 L HN 0.351 nan 8.230 nan 0.000 0.457 100 E N 0.328 120.534 120.200 0.011 0.000 2.221 100 E HA 0.250 4.602 4.350 0.004 0.000 0.268 100 E C -0.656 175.496 176.600 -0.747 0.000 0.933 100 E CA -0.882 55.429 56.400 -0.148 0.000 0.809 100 E CB 1.841 31.454 29.700 -0.145 0.000 1.190 100 E HN -0.041 nan 8.360 nan 0.000 0.406 101 R N 2.561 122.491 120.500 -0.950 0.000 2.486 101 R HA 0.042 4.384 4.340 0.004 0.000 0.303 101 R C -1.968 173.628 176.300 -1.173 0.000 0.958 101 R CA -0.523 54.644 56.100 -1.554 0.000 1.077 101 R CB 0.036 29.878 30.300 -0.763 0.000 0.921 101 R HN 0.189 nan 8.270 nan 0.000 0.406 102 P HA 0.120 nan 4.420 nan 0.000 0.278 102 P C -0.856 175.948 177.300 -0.826 0.000 1.266 102 P CA -0.458 61.886 63.100 -1.260 0.000 0.807 102 P CB 0.736 31.063 31.700 -2.289 0.000 1.094 103 D N -1.534 118.556 120.400 -0.516 0.000 2.352 103 D HA 0.001 4.643 4.640 0.004 0.000 0.236 103 D C -0.383 175.886 176.300 -0.051 0.000 1.148 103 D CA -0.427 53.428 54.000 -0.241 0.000 0.844 103 D CB -0.599 40.114 40.800 -0.144 0.000 0.933 103 D HN 0.137 nan 8.370 nan 0.000 0.507 104 W N 1.672 122.836 121.300 -0.227 0.000 2.347 104 W HA 0.224 4.887 4.660 0.005 0.000 0.333 104 W C 0.595 177.053 176.519 -0.102 0.000 1.383 104 W CA -0.649 56.610 57.345 -0.144 0.000 1.283 104 W CB -0.127 29.255 29.460 -0.131 0.000 1.253 104 W HN 0.009 nan 8.180 nan 0.000 0.563 105 D N 3.860 124.336 120.400 0.127 0.000 2.414 105 D HA 0.032 4.674 4.640 0.004 0.000 0.232 105 D C 0.698 176.987 176.300 -0.019 0.000 1.070 105 D CA -0.641 53.337 54.000 -0.036 0.000 0.839 105 D CB 0.688 41.441 40.800 -0.077 0.000 1.079 105 D HN 0.380 nan 8.370 nan 0.000 0.521 106 Y N 1.644 121.983 120.300 0.064 0.000 2.639 106 Y HA -0.038 4.514 4.550 0.003 0.000 0.297 106 Y C 1.829 177.755 175.900 0.043 0.000 1.151 106 Y CA 1.051 59.186 58.100 0.058 0.000 1.335 106 Y CB -0.828 37.678 38.460 0.076 0.000 0.994 106 Y HN 0.254 nan 8.280 nan 0.000 0.548 107 T N -2.482 111.994 114.554 -0.131 0.000 3.100 107 T HA 0.083 4.436 4.350 0.004 0.000 0.253 107 T C 0.771 175.470 174.700 -0.002 0.000 1.118 107 T CA 0.318 62.398 62.100 -0.034 0.000 1.058 107 T CB -0.846 67.952 68.868 -0.116 0.000 0.953 107 T HN 0.449 nan 8.240 nan 0.000 0.515 108 T N -1.329 113.222 114.554 -0.005 0.000 2.929 108 T HA 0.408 4.760 4.350 0.004 0.000 0.284 108 T C 0.906 175.613 174.700 0.013 0.000 1.014 108 T CA -0.839 61.262 62.100 0.002 0.000 1.051 108 T CB 2.160 71.025 68.868 -0.005 0.000 1.028 108 T HN 0.124 nan 8.240 nan 0.000 0.485 109 Q N 0.482 120.284 119.800 0.002 0.000 2.119 109 Q HA -0.110 4.232 4.340 0.004 0.000 0.201 109 Q C 2.316 178.295 176.000 -0.034 0.000 0.972 109 Q CA 1.287 57.084 55.803 -0.009 0.000 0.847 109 Q CB -0.012 28.718 28.738 -0.013 0.000 0.903 109 Q HN 0.717 nan 8.270 nan 0.000 0.433 110 R N -0.744 119.738 120.500 -0.029 0.000 2.081 110 R HA -0.099 4.243 4.340 0.004 0.000 0.235 110 R C 2.347 178.611 176.300 -0.060 0.000 1.131 110 R CA 1.240 57.313 56.100 -0.045 0.000 0.960 110 R CB -0.572 29.733 30.300 0.009 0.000 0.856 110 R HN 0.326 nan 8.270 nan 0.000 0.436 111 G N 0.870 109.654 108.800 -0.027 0.000 2.421 111 G HA2 -0.252 3.710 3.960 0.004 0.000 0.216 111 G HA3 -0.252 3.710 3.960 0.004 0.000 0.216 111 G C 1.411 176.258 174.900 -0.088 0.000 1.171 111 G CA 0.416 45.484 45.100 -0.054 0.000 0.775 111 G HN 0.204 nan 8.290 nan 0.000 0.543 112 R N 0.118 120.609 120.500 -0.015 0.000 2.091 112 R HA -0.078 4.264 4.340 0.004 0.000 0.238 112 R C 2.476 178.732 176.300 -0.074 0.000 1.136 112 R CA 1.400 57.500 56.100 0.000 0.000 0.959 112 R CB -0.263 30.056 30.300 0.032 0.000 0.856 112 R HN 0.254 nan 8.270 nan 0.000 0.437 113 N N -0.132 118.492 118.700 -0.127 0.000 2.120 113 N HA -0.149 4.594 4.740 0.004 0.000 0.188 113 N C 1.621 176.962 175.510 -0.282 0.000 1.024 113 N CA 1.111 54.053 53.050 -0.181 0.000 0.852 113 N CB -0.418 37.943 38.487 -0.210 0.000 1.003 113 N HN 0.316 nan 8.380 nan 0.000 0.424 114 H N 0.419 119.224 119.070 -0.440 0.000 2.387 114 H HA 0.027 4.585 4.556 0.004 0.000 0.299 114 H C 2.128 177.043 175.328 -0.688 0.000 1.090 114 H CA 0.772 56.345 56.048 -0.792 0.000 1.332 114 H CB -0.129 28.583 29.762 -1.750 0.000 1.386 114 H HN 0.186 nan 8.280 nan 0.000 0.516 115 L N -0.321 120.712 121.223 -0.317 0.000 2.056 115 L HA -0.144 4.198 4.340 0.004 0.000 0.207 115 L C 2.679 179.615 176.870 0.110 0.000 1.078 115 L CA 0.525 55.368 54.840 0.006 0.000 0.749 115 L CB -0.257 41.863 42.059 0.102 0.000 0.901 115 L HN 0.040 nan 8.230 nan 0.000 0.433 116 V N -0.010 119.923 119.914 0.033 0.000 2.287 116 V HA -0.316 3.807 4.120 0.004 0.000 0.248 116 V C 2.368 178.507 176.094 0.076 0.000 1.053 116 V CA 1.875 64.205 62.300 0.050 0.000 1.027 116 V CB -0.447 31.380 31.823 0.007 0.000 0.646 116 V HN 0.355 nan 8.190 nan 0.000 0.447 117 L N -0.587 120.667 121.223 0.052 0.000 2.027 117 L HA -0.178 4.165 4.340 0.004 0.000 0.206 117 L C 2.280 179.287 176.870 0.229 0.000 1.074 117 L CA 2.109 57.008 54.840 0.098 0.000 0.745 117 L CB -1.041 41.049 42.059 0.052 0.000 0.898 117 L HN 0.446 nan 8.230 nan 0.000 0.433 118 Y N 0.549 120.965 120.300 0.193 0.000 2.165 118 Y HA -0.272 4.280 4.550 0.004 0.000 0.286 118 Y C 2.686 178.778 175.900 0.320 0.000 1.155 118 Y CA 2.091 60.401 58.100 0.350 0.000 1.164 118 Y CB -0.150 38.567 38.460 0.429 0.000 0.978 118 Y HN 0.176 nan 8.280 nan 0.000 0.513 119 R N -0.277 120.393 120.500 0.283 0.000 2.092 119 R HA -0.174 4.168 4.340 0.004 0.000 0.231 119 R C 2.304 178.649 176.300 0.075 0.000 1.119 119 R CA 1.732 57.926 56.100 0.157 0.000 0.970 119 R CB -0.342 30.052 30.300 0.157 0.000 0.864 119 R HN 0.507 nan 8.270 nan 0.000 0.440 120 Q N 0.490 120.340 119.800 0.083 0.000 2.084 120 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 120 Q C 2.181 178.192 176.000 0.018 0.000 0.978 120 Q CA 1.265 57.095 55.803 0.045 0.000 0.844 120 Q CB -0.085 28.680 28.738 0.045 0.000 0.898 120 Q HN 0.340 nan 8.270 nan 0.000 0.426 121 L N 0.355 121.602 121.223 0.040 0.000 2.093 121 L HA -0.163 4.179 4.340 0.004 0.000 0.208 121 L C 2.374 179.152 176.870 -0.153 0.000 1.085 121 L CA 0.606 55.418 54.840 -0.047 0.000 0.755 121 L CB -0.350 41.725 42.059 0.027 0.000 0.904 121 L HN 0.291 nan 8.230 nan 0.000 0.435 122 L N -0.260 120.932 121.223 -0.052 0.000 2.046 122 L HA -0.248 4.094 4.340 0.004 0.000 0.208 122 L C 2.540 179.360 176.870 -0.083 0.000 1.077 122 L CA 1.264 56.061 54.840 -0.073 0.000 0.747 122 L CB -0.085 41.944 42.059 -0.050 0.000 0.896 122 L HN 0.221 nan 8.230 nan 0.000 0.432 123 L N 0.298 121.492 121.223 -0.047 0.000 2.046 123 L HA -0.147 4.196 4.340 0.004 0.000 0.208 123 L C 2.594 179.440 176.870 -0.040 0.000 1.077 123 L CA 2.092 56.912 54.840 -0.034 0.000 0.747 123 L CB -0.907 41.144 42.059 -0.014 0.000 0.896 123 L HN 0.272 nan 8.230 nan 0.000 0.432 124 A N -0.258 122.528 122.820 -0.057 0.000 1.883 124 A HA 0.053 4.375 4.320 0.004 0.000 0.217 124 A C 1.689 179.228 177.584 -0.076 0.000 1.186 124 A CA 1.184 53.184 52.037 -0.061 0.000 0.624 124 A CB -1.745 17.212 19.000 -0.073 0.000 0.822 124 A HN 0.533 nan 8.150 nan 0.000 0.444 128 N N 1.756 120.470 118.700 0.023 0.000 2.188 128 N HA -0.040 4.703 4.740 0.004 0.000 0.184 128 N C 1.610 177.142 175.510 0.037 0.000 1.018 128 N CA 1.590 54.648 53.050 0.012 0.000 0.858 128 N CB -0.197 38.282 38.487 -0.014 0.000 0.989 128 N HN 0.321 nan 8.380 nan 0.000 0.426 129 A N 0.743 123.613 122.820 0.084 0.000 1.933 129 A HA 0.024 4.346 4.320 0.004 0.000 0.218 129 A C 2.389 180.058 177.584 0.142 0.000 1.175 129 A CA 1.826 53.949 52.037 0.143 0.000 0.628 129 A CB -1.195 17.935 19.000 0.218 0.000 0.814 129 A HN 0.344 nan 8.150 nan 0.000 0.444 130 G N -0.289 108.597 108.800 0.142 0.000 2.421 130 G HA2 -0.124 3.839 3.960 0.004 0.000 0.216 130 G HA3 -0.124 3.839 3.960 0.004 0.000 0.216 130 G C 1.215 176.062 174.900 -0.089 0.000 1.171 130 G CA 0.556 45.595 45.100 -0.102 0.000 0.775 130 G HN 0.546 nan 8.290 nan 0.000 0.543 131 R N 0.000 120.481 120.500 -0.032 0.000 2.786 131 R HA 0.000 4.342 4.340 0.004 0.000 0.208 131 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 131 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535