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 1lof_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.051 0.000 1.109 1 T CA 0.000 62.123 62.100 0.039 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 E N 0.765 121.001 120.200 0.061 0.000 2.321 2 E HA 0.642 5.027 4.350 0.058 0.000 0.278 2 E C -1.306 175.342 176.600 0.080 0.000 0.902 2 E CA -0.772 55.675 56.400 0.079 0.000 0.758 2 E CB 2.423 32.192 29.700 0.115 0.000 1.213 2 E HN 0.463 nan 8.360 nan 0.000 0.426 3 T N 1.459 116.060 114.554 0.079 0.000 2.916 3 T HA 0.498 4.883 4.350 0.058 0.000 0.298 3 T C -1.065 173.688 174.700 0.089 0.000 1.031 3 T CA -0.483 61.664 62.100 0.078 0.000 0.993 3 T CB 1.750 70.653 68.868 0.059 0.000 1.045 3 T HN 0.296 nan 8.240 nan 0.000 0.454 4 T N 2.753 117.366 114.554 0.098 0.000 2.879 4 T HA 0.706 5.091 4.350 0.058 0.000 0.290 4 T C -0.825 173.926 174.700 0.085 0.000 0.993 4 T CA -0.720 61.453 62.100 0.122 0.000 0.975 4 T CB 1.319 70.287 68.868 0.166 0.000 0.981 4 T HN 0.568 nan 8.240 nan 0.000 0.439 5 S N 2.457 118.207 115.700 0.083 0.000 2.588 5 S HA 0.955 5.460 4.470 0.058 0.000 0.275 5 S C -1.210 173.423 174.600 0.055 0.000 1.130 5 S CA -1.061 57.127 58.200 -0.020 0.000 0.855 5 S CB 1.617 64.801 63.200 -0.028 0.000 1.116 5 S HN 0.818 nan 8.310 nan 0.000 0.472 6 F N -1.563 118.295 119.950 -0.154 0.000 2.770 6 F HA 0.821 5.382 4.527 0.056 0.000 0.313 6 F C -1.196 174.528 175.800 -0.128 0.000 1.154 6 F CA -0.863 57.044 58.000 -0.155 0.000 0.923 6 F CB 0.885 39.693 39.000 -0.320 0.000 1.301 6 F HN 0.728 nan 8.300 nan 0.000 0.449 7 S N 1.050 116.785 115.700 0.057 0.000 2.543 7 S HA 0.830 5.335 4.470 0.058 0.000 0.271 7 S C -1.619 173.005 174.600 0.039 0.000 1.148 7 S CA -0.672 57.510 58.200 -0.031 0.000 0.914 7 S CB 1.555 64.707 63.200 -0.081 0.000 1.096 7 S HN 0.864 nan 8.310 nan 0.000 0.471 8 I N 2.390 122.939 120.570 -0.035 0.000 2.439 8 I HA 0.354 4.558 4.170 0.058 0.000 0.285 8 I C 0.694 176.627 176.117 -0.307 0.000 1.021 8 I CA -0.498 60.671 61.300 -0.218 0.000 1.091 8 I CB 2.256 39.988 38.000 -0.447 0.000 1.242 8 I HN 0.816 nan 8.210 nan 0.000 0.439 9 T N 4.543 118.969 114.554 -0.214 0.000 3.044 9 T HA 0.197 4.582 4.350 0.058 0.000 0.255 9 T C 0.424 175.036 174.700 -0.147 0.000 1.073 9 T CA 1.024 63.036 62.100 -0.146 0.000 1.125 9 T CB 0.087 68.910 68.868 -0.074 0.000 0.908 9 T HN 0.391 nan 8.240 nan 0.000 0.480 10 K N 0.683 120.969 120.400 -0.190 0.000 2.581 10 K HA 0.344 4.699 4.320 0.058 0.000 0.249 10 K C -1.674 174.865 176.600 -0.102 0.000 0.966 10 K CA -0.521 55.732 56.287 -0.057 0.000 0.811 10 K CB 1.739 34.240 32.500 0.001 0.000 1.223 10 K HN 0.023 nan 8.250 nan 0.000 0.438 11 F N 0.644 120.633 119.950 0.065 0.000 2.371 11 F HA 0.528 5.089 4.527 0.057 0.000 0.329 11 F C 1.299 177.137 175.800 0.064 0.000 1.107 11 F CA 0.252 58.300 58.000 0.081 0.000 1.137 11 F CB 1.413 40.470 39.000 0.094 0.000 1.214 11 F HN 0.564 nan 8.300 nan 0.000 0.536 12 G N 1.076 110.021 108.800 0.242 0.000 2.680 12 G HA2 0.452 4.447 3.960 0.058 0.000 0.290 12 G HA3 0.452 4.447 3.960 0.058 0.000 0.290 12 G C -2.338 172.644 174.900 0.137 0.000 1.355 12 G CA -1.354 43.835 45.100 0.148 0.000 0.903 12 G HN 0.320 nan 8.290 nan 0.000 0.474 13 P HA -0.100 nan 4.420 nan 0.000 0.216 13 P C -0.005 177.343 177.300 0.079 0.000 1.150 13 P CA 1.345 64.487 63.100 0.070 0.000 0.843 13 P CB 0.427 32.159 31.700 0.053 0.000 0.787 14 D N -0.199 120.259 120.400 0.095 0.000 2.434 14 D HA 0.138 4.813 4.640 0.058 0.000 0.275 14 D C -0.430 175.954 176.300 0.141 0.000 1.172 14 D CA -0.468 53.596 54.000 0.107 0.000 0.916 14 D CB -0.110 40.734 40.800 0.073 0.000 1.041 14 D HN -0.261 nan 8.370 nan 0.000 0.501 15 Q N 2.059 121.994 119.800 0.226 0.000 3.006 15 Q HA 0.149 4.524 4.340 0.058 0.000 0.260 15 Q C 0.832 176.950 176.000 0.197 0.000 1.356 15 Q CA 0.089 56.040 55.803 0.248 0.000 1.070 15 Q CB 0.192 29.173 28.738 0.406 0.000 1.507 15 Q HN 0.417 nan 8.270 nan 0.000 0.568 16 Q N 0.324 120.192 119.800 0.113 0.000 2.515 16 Q HA -0.127 4.248 4.340 0.058 0.000 0.215 16 Q C 0.470 176.449 176.000 -0.034 0.000 0.983 16 Q CA 1.033 56.867 55.803 0.052 0.000 0.905 16 Q CB 0.178 28.934 28.738 0.031 0.000 0.961 16 Q HN 0.593 nan 8.270 nan 0.000 0.503 17 N N -0.298 118.368 118.700 -0.057 0.000 2.276 17 N HA 0.058 4.832 4.740 0.058 0.000 0.212 17 N C -0.583 174.765 175.510 -0.271 0.000 1.127 17 N CA 0.044 52.991 53.050 -0.172 0.000 0.834 17 N CB 0.301 38.724 38.487 -0.107 0.000 1.014 17 N HN 0.009 nan 8.380 nan 0.000 0.491 18 L N 0.636 121.698 121.223 -0.268 0.000 2.354 18 L HA 0.573 4.948 4.340 0.058 0.000 0.269 18 L C -0.513 176.025 176.870 -0.553 0.000 1.005 18 L CA -0.807 53.778 54.840 -0.425 0.000 0.819 18 L CB 2.253 44.012 42.059 -0.500 0.000 1.311 18 L HN 0.007 nan 8.230 nan 0.000 0.423 19 I N 2.877 123.154 120.570 -0.487 0.000 2.354 19 I HA 0.339 4.543 4.170 0.058 0.000 0.292 19 I C -0.993 174.893 176.117 -0.384 0.000 0.989 19 I CA -0.343 60.753 61.300 -0.340 0.000 1.188 19 I CB 0.937 38.816 38.000 -0.202 0.000 1.342 19 I HN 0.313 nan 8.210 nan 0.000 0.457 20 F N 4.526 124.476 119.950 0.000 0.000 2.450 20 F HA 0.532 5.094 4.527 0.059 0.000 0.332 20 F C 0.259 176.067 175.800 0.014 0.000 1.093 20 F CA -0.440 57.571 58.000 0.018 0.000 1.003 20 F CB 1.385 40.409 39.000 0.039 0.000 1.151 20 F HN 0.361 nan 8.300 nan 0.000 0.474 21 Q N 0.883 120.797 119.800 0.190 0.000 2.389 21 Q HA 0.593 4.968 4.340 0.058 0.000 0.277 21 Q C 0.344 176.404 176.000 0.101 0.000 1.082 21 Q CA -0.525 55.341 55.803 0.105 0.000 0.810 21 Q CB 2.695 31.464 28.738 0.052 0.000 1.374 21 Q HN 0.900 nan 8.270 nan 0.000 0.422 22 G N 1.977 110.814 108.800 0.061 0.000 2.556 22 G HA2 -0.341 3.654 3.960 0.058 0.000 0.283 22 G HA3 -0.341 3.654 3.960 0.058 0.000 0.283 22 G C -0.089 174.846 174.900 0.058 0.000 1.177 22 G CA 0.546 45.673 45.100 0.046 0.000 0.978 22 G HN 0.716 nan 8.290 nan 0.000 0.554 23 D N 1.885 122.326 120.400 0.069 0.000 2.358 23 D HA 0.447 5.122 4.640 0.058 0.000 0.224 23 D C 1.181 177.590 176.300 0.183 0.000 1.123 23 D CA 0.930 54.973 54.000 0.072 0.000 0.833 23 D CB -0.202 40.633 40.800 0.059 0.000 0.946 23 D HN 0.716 nan 8.370 nan 0.000 0.505 24 G N 0.648 109.571 108.800 0.204 0.000 2.403 24 G HA2 0.410 4.405 3.960 0.058 0.000 0.259 24 G HA3 0.410 4.405 3.960 0.058 0.000 0.259 24 G C -0.630 174.375 174.900 0.174 0.000 1.244 24 G CA -0.123 45.139 45.100 0.271 0.000 0.849 24 G HN 0.121 nan 8.290 nan 0.000 0.532 25 Y N -1.208 118.950 120.300 -0.236 0.000 2.689 25 Y HA 0.769 5.353 4.550 0.057 0.000 0.333 25 Y C -0.515 175.160 175.900 -0.376 0.000 1.208 25 Y CA -1.776 55.969 58.100 -0.593 0.000 1.055 25 Y CB 0.948 39.199 38.460 -0.349 0.000 1.304 25 Y HN 0.555 nan 8.280 nan 0.000 0.455 26 T N 0.852 115.132 114.554 -0.456 0.000 2.859 26 T HA 0.749 5.133 4.350 0.058 0.000 0.281 26 T C -1.242 173.309 174.700 -0.249 0.000 1.005 26 T CA -0.088 61.843 62.100 -0.282 0.000 1.025 26 T CB 0.911 69.782 68.868 0.005 0.000 0.977 26 T HN 0.888 nan 8.240 nan 0.000 0.458 27 T N 3.795 118.196 114.554 -0.255 0.000 3.193 27 T HA 0.348 4.732 4.350 0.058 0.000 0.332 27 T C -0.829 173.831 174.700 -0.065 0.000 1.208 27 T CA -0.684 61.328 62.100 -0.147 0.000 1.080 27 T CB 1.100 69.797 68.868 -0.284 0.000 1.180 27 T HN 0.871 nan 8.240 nan 0.000 0.469 28 K N 3.133 123.533 120.400 0.001 0.000 3.148 28 K HA -0.211 4.144 4.320 0.058 0.000 0.267 28 K C 0.211 176.835 176.600 0.040 0.000 0.996 28 K CA 1.716 58.015 56.287 0.021 0.000 0.737 28 K CB -1.342 31.165 32.500 0.012 0.000 1.308 28 K HN 0.922 nan 8.250 nan 0.000 0.470 29 E N -2.457 117.785 120.200 0.070 0.000 3.286 29 E HA -0.279 4.106 4.350 0.058 0.000 0.292 29 E C -0.454 176.266 176.600 0.201 0.000 0.928 29 E CA 1.537 58.012 56.400 0.124 0.000 0.982 29 E CB -0.609 29.146 29.700 0.092 0.000 1.500 29 E HN 0.614 nan 8.360 nan 0.000 0.441 30 R N 0.030 120.602 120.500 0.121 0.000 2.854 30 R HA 0.570 4.945 4.340 0.058 0.000 0.271 30 R C -0.976 175.211 176.300 -0.189 0.000 0.994 30 R CA -1.024 55.109 56.100 0.054 0.000 0.945 30 R CB 1.289 31.573 30.300 -0.028 0.000 1.194 30 R HN -0.016 nan 8.270 nan 0.000 0.476 31 L N 1.688 122.602 121.223 -0.516 0.000 2.255 31 L HA 0.362 4.737 4.340 0.058 0.000 0.289 31 L C -0.598 176.073 176.870 -0.332 0.000 1.046 31 L CA 0.196 54.678 54.840 -0.597 0.000 0.816 31 L CB 1.072 42.529 42.059 -1.003 0.000 1.197 31 L HN 0.726 nan 8.230 nan 0.000 0.427 32 T N 3.000 117.331 114.554 -0.372 0.000 2.781 32 T HA 0.369 4.754 4.350 0.058 0.000 0.305 32 T C 1.273 175.907 174.700 -0.110 0.000 1.001 32 T CA -0.609 61.316 62.100 -0.292 0.000 0.950 32 T CB 0.526 69.075 68.868 -0.533 0.000 0.955 32 T HN 0.615 nan 8.240 nan 0.000 0.471 33 L N 2.007 123.243 121.223 0.021 0.000 2.095 33 L HA 0.182 4.557 4.340 0.058 0.000 0.204 33 L C 1.364 178.320 176.870 0.144 0.000 1.080 33 L CA 0.679 55.589 54.840 0.117 0.000 0.759 33 L CB 0.044 42.196 42.059 0.155 0.000 0.914 33 L HN 0.626 nan 8.230 nan 0.000 0.439 34 T N -0.731 113.902 114.554 0.132 0.000 2.909 34 T HA 0.332 4.716 4.350 0.058 0.000 0.299 34 T C -0.663 174.114 174.700 0.129 0.000 1.073 34 T CA -0.702 61.477 62.100 0.132 0.000 0.999 34 T CB 2.207 71.146 68.868 0.118 0.000 1.098 34 T HN -0.195 nan 8.240 nan 0.000 0.477 35 K N 1.301 121.778 120.400 0.129 0.000 2.106 35 K HA 0.665 5.020 4.320 0.058 0.000 0.246 35 K C -0.062 176.584 176.600 0.078 0.000 0.987 35 K CA -0.746 55.607 56.287 0.111 0.000 0.904 35 K CB 1.374 33.941 32.500 0.111 0.000 1.071 35 K HN 0.660 nan 8.250 nan 0.000 0.453 36 A N 2.108 124.967 122.820 0.065 0.000 3.026 36 A HA 0.308 4.663 4.320 0.058 0.000 0.272 36 A C -0.365 177.244 177.584 0.041 0.000 1.782 36 A CA -0.281 51.788 52.037 0.054 0.000 1.451 36 A CB -0.530 18.499 19.000 0.050 0.000 1.081 36 A HN 0.237 nan 8.150 nan 0.000 0.611 37 V N 2.716 122.653 119.914 0.039 0.000 2.735 37 V HA 0.450 4.605 4.120 0.058 0.000 0.310 37 V C 0.349 176.455 176.094 0.021 0.000 1.061 37 V CA -0.997 61.319 62.300 0.026 0.000 0.913 37 V CB 2.126 33.963 31.823 0.024 0.000 1.005 37 V HN 0.968 nan 8.190 nan 0.000 0.428 38 R N 2.485 122.992 120.500 0.011 0.000 2.531 38 R HA 0.462 4.836 4.340 0.058 0.000 0.273 38 R C 0.326 176.628 176.300 0.004 0.000 1.070 38 R CA -0.237 55.864 56.100 0.002 0.000 1.112 38 R CB 0.104 30.401 30.300 -0.005 0.000 1.049 38 R HN 0.692 nan 8.270 nan 0.000 0.508 39 N N -0.152 118.547 118.700 -0.001 0.000 2.738 39 N HA -0.172 4.603 4.740 0.058 0.000 0.249 39 N C -1.448 174.071 175.510 0.014 0.000 1.047 39 N CA 1.410 54.463 53.050 0.005 0.000 0.707 39 N CB -0.680 37.809 38.487 0.004 0.000 0.937 39 N HN 0.905 nan 8.380 nan 0.000 0.545 40 T N -3.627 110.941 114.554 0.023 0.000 2.938 40 T HA 0.794 5.179 4.350 0.058 0.000 0.285 40 T C 0.087 174.809 174.700 0.037 0.000 1.028 40 T CA -0.808 61.309 62.100 0.027 0.000 1.005 40 T CB 2.273 71.161 68.868 0.033 0.000 1.157 40 T HN -0.033 nan 8.240 nan 0.000 0.550 41 V N -0.008 119.927 119.914 0.035 0.000 2.789 41 V HA 0.849 5.003 4.120 0.058 0.000 0.311 41 V C 0.267 176.392 176.094 0.052 0.000 1.073 41 V CA -0.572 61.749 62.300 0.035 0.000 0.921 41 V CB 1.920 33.748 31.823 0.009 0.000 1.009 41 V HN 1.354 nan 8.190 nan 0.000 0.426 42 G N 3.607 112.450 108.800 0.071 0.000 2.682 42 G HA2 0.795 4.790 3.960 0.058 0.000 0.300 42 G HA3 0.795 4.790 3.960 0.058 0.000 0.300 42 G C -1.352 173.607 174.900 0.098 0.000 1.391 42 G CA -0.758 44.401 45.100 0.099 0.000 0.990 42 G HN 0.564 nan 8.290 nan 0.000 0.501 43 R N -0.171 120.397 120.500 0.113 0.000 2.774 43 R HA 0.820 5.195 4.340 0.058 0.000 0.272 43 R C -1.205 175.170 176.300 0.126 0.000 1.000 43 R CA -1.010 55.161 56.100 0.118 0.000 0.906 43 R CB 2.625 32.985 30.300 0.100 0.000 1.227 43 R HN 0.829 nan 8.270 nan 0.000 0.468 44 A N 2.302 125.167 122.820 0.074 0.000 2.427 44 A HA 0.691 5.045 4.320 0.058 0.000 0.298 44 A C -1.276 176.238 177.584 -0.116 0.000 1.036 44 A CA -0.657 51.350 52.037 -0.050 0.000 0.701 44 A CB 1.293 20.260 19.000 -0.056 0.000 1.250 44 A HN 0.523 nan 8.150 nan 0.000 0.412 45 L N 1.504 122.615 121.223 -0.186 0.000 2.354 45 L HA 0.459 4.834 4.340 0.058 0.000 0.269 45 L C -0.695 176.071 176.870 -0.173 0.000 1.005 45 L CA -0.947 53.781 54.840 -0.187 0.000 0.819 45 L CB 1.844 43.806 42.059 -0.162 0.000 1.311 45 L HN 0.781 nan 8.230 nan 0.000 0.423 46 Y N 0.860 121.001 120.300 -0.264 0.000 2.442 46 Y HA -0.023 4.561 4.550 0.056 0.000 0.330 46 Y C 1.470 177.202 175.900 -0.280 0.000 1.129 46 Y CA 0.557 58.448 58.100 -0.348 0.000 1.365 46 Y CB 1.550 39.744 38.460 -0.443 0.000 1.233 46 Y HN 0.728 nan 8.280 nan 0.000 0.529 47 S N 2.661 117.848 115.700 -0.854 0.000 2.365 47 S HA -0.175 4.330 4.470 0.058 0.000 0.225 47 S C 0.990 175.242 174.600 -0.580 0.000 1.039 47 S CA 1.380 59.178 58.200 -0.670 0.000 1.033 47 S CB -0.404 62.402 63.200 -0.655 0.000 0.887 47 S HN 0.700 nan 8.310 nan 0.000 0.447 48 S N 1.752 116.992 115.700 -0.766 0.000 2.548 48 S HA 0.418 4.922 4.470 0.058 0.000 0.277 48 S C -2.643 171.891 174.600 -0.110 0.000 1.315 48 S CA -1.668 56.358 58.200 -0.290 0.000 1.050 48 S CB 0.539 63.672 63.200 -0.111 0.000 0.918 48 S HN 0.166 nan 8.310 nan 0.000 0.497 49 P HA 0.211 nan 4.420 nan 0.000 0.266 49 P C -0.606 176.695 177.300 0.002 0.000 1.195 49 P CA -0.172 62.895 63.100 -0.057 0.000 0.768 49 P CB 0.184 31.833 31.700 -0.086 0.000 0.838 50 I N -1.063 119.520 120.570 0.022 0.000 2.562 50 I HA 0.417 4.622 4.170 0.058 0.000 0.301 50 I C -0.459 175.704 176.117 0.077 0.000 1.003 50 I CA -0.673 60.666 61.300 0.066 0.000 1.127 50 I CB 1.733 39.785 38.000 0.087 0.000 1.304 50 I HN 0.303 nan 8.210 nan 0.000 0.446 51 H N 4.770 123.842 119.070 0.003 0.000 2.782 51 H HA 0.341 4.929 4.556 0.054 0.000 0.285 51 H C 0.344 175.689 175.328 0.029 0.000 1.093 51 H CA -0.411 55.624 56.048 -0.021 0.000 1.410 51 H CB 1.378 31.129 29.762 -0.018 0.000 1.439 51 H HN 0.817 nan 8.280 nan 0.000 0.469 52 I N 6.353 127.025 120.570 0.170 0.000 3.035 52 I HA 0.050 4.255 4.170 0.058 0.000 0.271 52 I C -0.309 175.973 176.117 0.275 0.000 1.190 52 I CA 0.174 61.591 61.300 0.195 0.000 1.472 52 I CB 0.280 38.392 38.000 0.187 0.000 1.116 52 I HN 0.543 nan 8.210 nan 0.000 0.443 53 W N -0.760 120.546 121.300 0.009 0.000 3.075 53 W HA 0.490 5.165 4.660 0.024 0.000 0.334 53 W C -1.735 174.693 176.519 -0.153 0.000 1.243 53 W CA -1.066 56.252 57.345 -0.044 0.000 1.170 53 W CB 0.314 29.788 29.460 0.024 0.000 1.452 53 W HN -0.210 nan 8.180 nan 0.000 0.572 54 D N 0.630 121.075 120.400 0.075 0.000 2.391 54 D HA 0.300 4.975 4.640 0.058 0.000 0.245 54 D C 1.074 177.462 176.300 0.146 0.000 1.069 54 D CA -0.347 53.593 54.000 -0.099 0.000 0.831 54 D CB 2.280 43.011 40.800 -0.115 0.000 1.204 54 D HN 0.339 nan 8.370 nan 0.000 0.503 55 S N 3.808 119.504 115.700 -0.006 0.000 2.383 55 S HA -0.161 4.344 4.470 0.058 0.000 0.227 55 S C 1.770 176.466 174.600 0.160 0.000 1.026 55 S CA 0.691 59.016 58.200 0.208 0.000 0.981 55 S CB -0.110 63.134 63.200 0.072 0.000 0.818 55 S HN 0.546 nan 8.310 nan 0.000 0.472 56 K N 1.254 121.705 120.400 0.086 0.000 2.009 56 K HA -0.115 4.240 4.320 0.058 0.000 0.210 56 K C 1.726 178.373 176.600 0.079 0.000 1.049 56 K CA 1.971 58.300 56.287 0.070 0.000 0.929 56 K CB -0.404 32.125 32.500 0.048 0.000 0.714 56 K HN 0.502 nan 8.250 nan 0.000 0.440 57 T N -1.634 112.971 114.554 0.084 0.000 3.051 57 T HA 0.149 4.534 4.350 0.058 0.000 0.255 57 T C 1.167 175.929 174.700 0.105 0.000 1.085 57 T CA 0.561 62.709 62.100 0.079 0.000 1.109 57 T CB 0.526 69.430 68.868 0.059 0.000 0.921 57 T HN 0.534 nan 8.240 nan 0.000 0.488 58 G N 2.113 111.014 108.800 0.168 0.000 2.234 58 G HA2 -0.277 3.718 3.960 0.058 0.000 0.260 58 G HA3 -0.277 3.718 3.960 0.058 0.000 0.260 58 G C 0.091 175.078 174.900 0.146 0.000 0.987 58 G CA -0.163 45.028 45.100 0.152 0.000 0.625 58 G HN 0.480 nan 8.290 nan 0.000 0.532 59 N N 0.638 119.421 118.700 0.138 0.000 2.447 59 N HA 0.386 5.161 4.740 0.058 0.000 0.263 59 N C 0.322 175.941 175.510 0.181 0.000 1.226 59 N CA 0.364 53.485 53.050 0.119 0.000 0.906 59 N CB 1.409 39.940 38.487 0.073 0.000 1.060 59 N HN 0.275 nan 8.380 nan 0.000 0.468 60 V N 1.126 121.147 119.914 0.179 0.000 2.732 60 V HA 0.624 4.778 4.120 0.058 0.000 0.310 60 V C 0.554 176.796 176.094 0.247 0.000 1.053 60 V CA -1.155 61.299 62.300 0.257 0.000 0.957 60 V CB 1.620 33.609 31.823 0.276 0.000 1.018 60 V HN 0.742 nan 8.190 nan 0.000 0.452 61 A N 3.395 126.393 122.820 0.297 0.000 2.371 61 A HA 0.421 4.776 4.320 0.058 0.000 0.257 61 A C 0.166 177.972 177.584 0.369 0.000 1.089 61 A CA -0.428 51.783 52.037 0.290 0.000 0.794 61 A CB -0.003 19.179 19.000 0.303 0.000 1.029 61 A HN 0.852 nan 8.150 nan 0.000 0.488 62 N N 0.425 119.268 118.700 0.238 0.000 2.473 62 N HA 0.653 5.427 4.740 0.058 0.000 0.291 62 N C -0.978 174.683 175.510 0.251 0.000 1.083 62 N CA 0.215 53.361 53.050 0.161 0.000 0.951 62 N CB 1.442 39.947 38.487 0.030 0.000 1.164 62 N HN 0.615 nan 8.380 nan 0.000 0.480 63 F N -1.130 118.921 119.950 0.168 0.000 2.685 63 F HA 0.756 5.316 4.527 0.055 0.000 0.315 63 F C -1.222 174.618 175.800 0.067 0.000 1.126 63 F CA -1.095 56.970 58.000 0.107 0.000 0.950 63 F CB 1.016 40.096 39.000 0.134 0.000 1.360 63 F HN 0.146 nan 8.300 nan 0.000 0.469 64 V N 0.460 120.531 119.914 0.262 0.000 2.932 64 V HA 0.793 4.948 4.120 0.058 0.000 0.307 64 V C -1.605 174.555 176.094 0.110 0.000 1.147 64 V CA 0.164 62.525 62.300 0.101 0.000 0.951 64 V CB 2.079 33.898 31.823 -0.007 0.000 1.031 64 V HN 1.302 nan 8.190 nan 0.000 0.426 65 T N 3.816 118.386 114.554 0.026 0.000 2.916 65 T HA 0.804 5.189 4.350 0.058 0.000 0.305 65 T C -0.919 173.717 174.700 -0.107 0.000 1.119 65 T CA 0.242 62.298 62.100 -0.073 0.000 1.008 65 T CB 1.574 70.327 68.868 -0.192 0.000 1.129 65 T HN 1.467 nan 8.240 nan 0.000 0.480 66 S N 2.694 118.342 115.700 -0.087 0.000 2.569 66 S HA 0.969 5.473 4.470 0.058 0.000 0.280 66 S C -1.271 173.331 174.600 0.003 0.000 1.111 66 S CA -0.882 57.204 58.200 -0.190 0.000 0.887 66 S CB 1.533 64.630 63.200 -0.171 0.000 1.095 66 S HN 0.944 nan 8.310 nan 0.000 0.476 67 F N -1.969 117.982 119.950 0.002 0.000 2.703 67 F HA 0.776 5.337 4.527 0.057 0.000 0.308 67 F C -0.773 175.081 175.800 0.091 0.000 1.126 67 F CA -0.755 57.293 58.000 0.079 0.000 0.959 67 F CB 1.257 40.352 39.000 0.159 0.000 1.297 67 F HN 0.745 nan 8.300 nan 0.000 0.441 68 T N 1.183 115.920 114.554 0.305 0.000 2.841 68 T HA 0.802 5.186 4.350 0.058 0.000 0.283 68 T C -1.153 173.693 174.700 0.244 0.000 1.000 68 T CA -0.504 61.684 62.100 0.147 0.000 0.977 68 T CB 1.124 70.001 68.868 0.014 0.000 0.979 68 T HN 1.032 nan 8.240 nan 0.000 0.446 69 F N 2.021 121.947 119.950 -0.039 0.000 2.631 69 F HA 0.911 5.474 4.527 0.060 0.000 0.328 69 F C -1.676 174.049 175.800 -0.126 0.000 1.067 69 F CA -1.574 56.328 58.000 -0.164 0.000 0.969 69 F CB 1.131 39.797 39.000 -0.556 0.000 1.332 69 F HN 0.413 nan 8.300 nan 0.000 0.490 70 V N 2.824 122.666 119.914 -0.121 0.000 2.577 70 V HA 0.428 4.583 4.120 0.058 0.000 0.303 70 V C -0.497 175.613 176.094 0.026 0.000 1.042 70 V CA -0.709 61.528 62.300 -0.106 0.000 0.872 70 V CB 1.769 33.567 31.823 -0.043 0.000 0.998 70 V HN 0.729 nan 8.190 nan 0.000 0.423 71 I N 3.532 124.146 120.570 0.074 0.000 2.355 71 I HA 0.384 4.589 4.170 0.058 0.000 0.288 71 I C -0.844 175.327 176.117 0.090 0.000 0.999 71 I CA -0.197 61.195 61.300 0.154 0.000 1.163 71 I CB 1.620 39.791 38.000 0.286 0.000 1.316 71 I HN 0.589 nan 8.210 nan 0.000 0.454 72 D N 6.351 126.795 120.400 0.073 0.000 2.472 72 D HA 0.546 5.221 4.640 0.058 0.000 0.234 72 D C -0.418 175.913 176.300 0.051 0.000 1.088 72 D CA -0.078 53.949 54.000 0.046 0.000 0.882 72 D CB 1.114 41.934 40.800 0.033 0.000 1.037 72 D HN 0.570 nan 8.370 nan 0.000 0.520 73 A N 4.007 126.853 122.820 0.043 0.000 2.294 73 A HA 0.608 4.962 4.320 0.058 0.000 0.330 73 A C -1.363 176.239 177.584 0.031 0.000 1.133 73 A CA -1.104 50.960 52.037 0.045 0.000 0.836 73 A CB 0.852 19.881 19.000 0.049 0.000 1.190 73 A HN 0.487 nan 8.150 nan 0.000 0.492 74 P HA -0.132 nan 4.420 nan 0.000 0.217 74 P C -0.115 177.204 177.300 0.032 0.000 1.148 74 P CA 1.826 64.947 63.100 0.035 0.000 0.828 74 P CB -0.237 31.489 31.700 0.042 0.000 0.783 75 N N -4.178 114.541 118.700 0.030 0.000 3.185 75 N HA 0.138 4.913 4.740 0.058 0.000 0.238 75 N C -0.062 175.426 175.510 -0.036 0.000 1.451 75 N CA -0.702 52.358 53.050 0.017 0.000 0.888 75 N CB -0.134 38.398 38.487 0.075 0.000 1.413 75 N HN -0.426 nan 8.380 nan 0.000 0.511 76 S N -0.869 114.736 115.700 -0.157 0.000 2.584 76 S HA -0.027 4.477 4.470 0.058 0.000 0.240 76 S C 0.109 174.413 174.600 -0.493 0.000 0.975 76 S CA 0.831 58.814 58.200 -0.361 0.000 0.949 76 S CB -0.688 62.192 63.200 -0.533 0.000 0.761 76 S HN 0.524 nan 8.310 nan 0.000 0.536 77 Y N 0.435 120.751 120.300 0.026 0.000 2.607 77 Y HA 0.320 4.904 4.550 0.058 0.000 0.276 77 Y C 0.411 176.361 175.900 0.082 0.000 1.117 77 Y CA -0.493 57.632 58.100 0.042 0.000 1.273 77 Y CB -0.025 38.453 38.460 0.031 0.000 1.282 77 Y HN 0.077 nan 8.280 nan 0.000 0.514 78 N N 0.935 119.761 118.700 0.209 0.000 2.918 78 N HA 0.370 5.144 4.740 0.058 0.000 0.247 78 N C -1.372 174.214 175.510 0.127 0.000 1.117 78 N CA 0.151 53.302 53.050 0.168 0.000 1.005 78 N CB 0.834 39.398 38.487 0.128 0.000 1.297 78 N HN -0.159 nan 8.380 nan 0.000 0.513 79 V N 0.080 120.088 119.914 0.157 0.000 2.709 79 V HA 0.985 5.140 4.120 0.058 0.000 0.308 79 V C -0.295 175.913 176.094 0.189 0.000 1.062 79 V CA -0.969 61.413 62.300 0.137 0.000 0.901 79 V CB 1.583 33.472 31.823 0.110 0.000 1.003 79 V HN 0.531 nan 8.190 nan 0.000 0.425 80 A N 2.356 125.251 122.820 0.125 0.000 2.569 80 A HA 0.578 4.933 4.320 0.058 0.000 0.292 80 A C -0.328 177.298 177.584 0.070 0.000 1.032 80 A CA -0.331 51.755 52.037 0.081 0.000 0.669 80 A CB 1.327 20.157 19.000 -0.282 0.000 1.290 80 A HN 0.661 nan 8.150 nan 0.000 0.422 81 D N -0.253 120.204 120.400 0.096 0.000 2.324 81 D HA 0.403 5.077 4.640 0.058 0.000 0.212 81 D C 0.943 177.397 176.300 0.257 0.000 0.984 81 D CA 1.936 56.027 54.000 0.151 0.000 0.885 81 D CB 1.143 42.006 40.800 0.105 0.000 0.996 81 D HN 1.348 nan 8.370 nan 0.000 0.505 82 G N 0.067 109.027 108.800 0.266 0.000 2.350 82 G HA2 0.216 4.210 3.960 0.058 0.000 0.282 82 G HA3 0.216 4.210 3.960 0.058 0.000 0.282 82 G C -2.050 173.067 174.900 0.361 0.000 1.314 82 G CA -0.755 44.556 45.100 0.351 0.000 0.915 82 G HN 0.078 nan 8.290 nan 0.000 0.499 83 F N -0.206 119.855 119.950 0.184 0.000 2.613 83 F HA 0.832 5.396 4.527 0.061 0.000 0.310 83 F C -0.653 175.251 175.800 0.174 0.000 1.085 83 F CA -0.253 57.817 58.000 0.116 0.000 0.945 83 F CB 2.509 41.503 39.000 -0.011 0.000 1.298 83 F HN 0.728 nan 8.300 nan 0.000 0.455 84 T N 4.622 118.778 114.554 -0.664 0.000 2.956 84 T HA 0.404 4.789 4.350 0.058 0.000 0.312 84 T C -2.126 172.254 174.700 -0.533 0.000 1.151 84 T CA -0.369 61.494 62.100 -0.395 0.000 1.024 84 T CB 1.112 69.880 68.868 -0.167 0.000 1.140 84 T HN 0.478 nan 8.240 nan 0.000 0.473 85 F N 6.352 126.117 119.950 -0.308 0.000 2.385 85 F HA 0.721 5.283 4.527 0.060 0.000 0.360 85 F C -1.117 174.668 175.800 -0.025 0.000 1.122 85 F CA -1.431 56.434 58.000 -0.224 0.000 1.090 85 F CB 0.231 39.218 39.000 -0.022 0.000 1.150 85 F HN 0.515 nan 8.300 nan 0.000 0.472 86 F N 5.220 124.604 119.950 -0.943 0.000 2.611 86 F HA 0.836 5.395 4.527 0.054 0.000 0.324 86 F C -1.711 173.595 175.800 -0.824 0.000 1.061 86 F CA -1.882 55.706 58.000 -0.687 0.000 0.954 86 F CB 1.134 39.852 39.000 -0.470 0.000 1.301 86 F HN 0.202 nan 8.300 nan 0.000 0.482 87 I N 2.178 122.527 120.570 -0.368 0.000 2.447 87 I HA 0.757 4.962 4.170 0.058 0.000 0.287 87 I C -0.450 175.619 176.117 -0.079 0.000 1.023 87 I CA -0.715 60.395 61.300 -0.317 0.000 1.083 87 I CB 1.474 39.357 38.000 -0.195 0.000 1.245 87 I HN 1.019 nan 8.210 nan 0.000 0.434 88 A N 7.330 130.117 122.820 -0.054 0.000 2.564 88 A HA 0.931 5.286 4.320 0.058 0.000 0.288 88 A C -2.768 174.809 177.584 -0.012 0.000 1.164 88 A CA -1.339 50.711 52.037 0.021 0.000 0.712 88 A CB 1.081 20.159 19.000 0.129 0.000 1.303 88 A HN 0.439 nan 8.150 nan 0.000 0.418 89 P HA 0.128 nan 4.420 nan 0.000 0.267 89 P C 1.070 178.349 177.300 -0.035 0.000 1.200 89 P CA -0.101 62.986 63.100 -0.022 0.000 0.772 89 P CB 0.496 32.184 31.700 -0.020 0.000 0.855 90 V N 1.568 121.453 119.914 -0.049 0.000 2.370 90 V HA -0.232 3.923 4.120 0.058 0.000 0.252 90 V C 1.618 177.678 176.094 -0.057 0.000 1.068 90 V CA 2.570 64.833 62.300 -0.062 0.000 1.061 90 V CB -1.058 30.722 31.823 -0.071 0.000 0.656 90 V HN 0.722 nan 8.190 nan 0.000 0.455 91 D N -1.146 119.225 120.400 -0.049 0.000 2.395 91 D HA 0.003 4.677 4.640 0.058 0.000 0.226 91 D C 0.803 177.078 176.300 -0.043 0.000 1.146 91 D CA 0.020 53.992 54.000 -0.047 0.000 0.830 91 D CB -0.396 40.376 40.800 -0.045 0.000 0.958 91 D HN 0.308 nan 8.370 nan 0.000 0.501 92 T N 0.464 114.998 114.554 -0.034 0.000 2.902 92 T HA 0.103 4.487 4.350 0.058 0.000 0.301 92 T C -0.058 174.619 174.700 -0.039 0.000 1.012 92 T CA 0.194 62.272 62.100 -0.036 0.000 1.151 92 T CB 0.437 69.313 68.868 0.013 0.000 0.946 92 T HN 0.085 nan 8.240 nan 0.000 0.542 93 K N 4.704 125.062 120.400 -0.070 0.000 2.350 93 K HA 0.495 4.849 4.320 0.058 0.000 0.241 93 K C -2.671 173.864 176.600 -0.109 0.000 0.994 93 K CA -2.349 53.897 56.287 -0.068 0.000 0.839 93 K CB 1.593 34.057 32.500 -0.059 0.000 1.244 93 K HN 0.323 nan 8.250 nan 0.000 0.443 94 P HA -0.011 nan 4.420 nan 0.000 0.266 94 P C -0.541 176.671 177.300 -0.147 0.000 1.195 94 P CA 0.095 63.113 63.100 -0.137 0.000 0.768 94 P CB 0.643 32.293 31.700 -0.084 0.000 0.838 95 Q N 0.703 120.386 119.800 -0.195 0.000 2.796 95 Q HA 0.306 4.681 4.340 0.058 0.000 0.178 95 Q C 0.094 176.014 176.000 -0.133 0.000 1.063 95 Q CA -0.238 55.459 55.803 -0.176 0.000 0.848 95 Q CB -0.536 28.065 28.738 -0.229 0.000 3.016 95 Q HN 0.297 nan 8.270 nan 0.000 0.413 96 T N 1.218 115.686 114.554 -0.144 0.000 2.888 96 T HA 0.320 4.705 4.350 0.058 0.000 0.301 96 T C 0.541 175.270 174.700 0.048 0.000 1.001 96 T CA 0.166 62.211 62.100 -0.092 0.000 1.147 96 T CB 0.439 69.124 68.868 -0.304 0.000 0.931 96 T HN 0.546 nan 8.240 nan 0.000 0.541 97 G N 1.424 110.264 108.800 0.067 0.000 2.514 97 G HA2 0.515 4.510 3.960 0.058 0.000 0.245 97 G HA3 0.515 4.510 3.960 0.058 0.000 0.245 97 G C 0.936 175.947 174.900 0.184 0.000 1.488 97 G CA -0.082 45.075 45.100 0.095 0.000 1.063 97 G HN 1.162 nan 8.290 nan 0.000 0.557 98 G N -0.802 108.073 108.800 0.125 0.000 2.611 98 G HA2 0.006 4.001 3.960 0.058 0.000 0.301 98 G HA3 0.006 4.001 3.960 0.058 0.000 0.301 98 G C 1.458 176.448 174.900 0.149 0.000 1.233 98 G CA 1.066 46.233 45.100 0.112 0.000 0.993 98 G HN 1.793 nan 8.290 nan 0.000 0.553 99 G N -1.351 107.562 108.800 0.189 0.000 2.679 99 G HA2 0.185 4.180 3.960 0.058 0.000 0.212 99 G HA3 0.185 4.180 3.960 0.058 0.000 0.212 99 G C 1.273 176.286 174.900 0.189 0.000 1.137 99 G CA 1.499 46.758 45.100 0.265 0.000 0.787 99 G HN 0.591 nan 8.290 nan 0.000 0.534 100 Y N -0.193 120.231 120.300 0.206 0.000 2.490 100 Y HA 0.312 4.896 4.550 0.058 0.000 0.281 100 Y C 1.505 177.420 175.900 0.025 0.000 1.174 100 Y CA -0.480 57.650 58.100 0.051 0.000 1.295 100 Y CB 0.047 38.500 38.460 -0.013 0.000 1.062 100 Y HN -0.014 nan 8.280 nan 0.000 0.522 101 L N -0.142 121.174 121.223 0.156 0.000 3.737 101 L HA -0.337 4.037 4.340 0.058 0.000 0.418 101 L C 1.426 178.261 176.870 -0.058 0.000 1.216 101 L CA 0.649 55.526 54.840 0.062 0.000 0.915 101 L CB -2.079 40.019 42.059 0.064 0.000 1.834 101 L HN 0.531 nan 8.230 nan 0.000 0.943 102 G N -1.030 107.739 108.800 -0.051 0.000 2.200 102 G HA2 -0.349 3.646 3.960 0.058 0.000 0.267 102 G HA3 -0.349 3.646 3.960 0.058 0.000 0.267 102 G C 0.703 175.388 174.900 -0.358 0.000 0.993 102 G CA 1.153 46.158 45.100 -0.158 0.000 0.701 102 G HN 0.938 nan 8.290 nan 0.000 0.524 103 V N -5.251 114.387 119.914 -0.459 0.000 3.484 103 V HA 0.707 4.861 4.120 0.058 0.000 0.252 103 V C 0.867 176.449 176.094 -0.853 0.000 1.282 103 V CA 0.365 62.158 62.300 -0.844 0.000 1.104 103 V CB -0.183 30.931 31.823 -1.182 0.000 0.868 103 V HN 0.165 nan 8.190 nan 0.000 0.457 104 F N 0.768 120.623 119.950 -0.159 0.000 2.654 104 F HA 0.669 5.227 4.527 0.051 0.000 0.334 104 F C 0.780 176.454 175.800 -0.210 0.000 1.078 104 F CA -1.255 56.658 58.000 -0.145 0.000 0.986 104 F CB 1.344 40.290 39.000 -0.090 0.000 1.362 104 F HN -0.229 nan 8.300 nan 0.000 0.498 105 N N -0.347 118.303 118.700 -0.083 0.000 2.116 105 N HA 0.126 4.900 4.740 0.058 0.000 0.230 105 N C -0.888 174.315 175.510 -0.511 0.000 1.326 105 N CA 0.232 52.984 53.050 -0.495 0.000 0.867 105 N CB 1.576 39.886 38.487 -0.294 0.000 1.174 105 N HN 0.425 nan 8.380 nan 0.000 0.506 106 S N 0.073 115.678 115.700 -0.157 0.000 2.595 106 S HA 0.213 4.717 4.470 0.058 0.000 0.270 106 S C -0.136 174.426 174.600 -0.064 0.000 1.145 106 S CA -0.594 57.587 58.200 -0.032 0.000 0.825 106 S CB 1.082 64.238 63.200 -0.072 0.000 1.107 106 S HN 0.186 nan 8.310 nan 0.000 0.461 107 K N 0.621 120.979 120.400 -0.070 0.000 2.379 107 K HA 0.295 4.650 4.320 0.058 0.000 0.194 107 K C -0.407 176.162 176.600 -0.053 0.000 1.031 107 K CA 0.078 56.290 56.287 -0.124 0.000 1.037 107 K CB -0.067 32.472 32.500 0.065 0.000 0.824 107 K HN 0.396 nan 8.250 nan 0.000 0.516 108 D N 0.994 121.382 120.400 -0.021 0.000 2.181 108 D HA 0.043 4.718 4.640 0.058 0.000 0.248 108 D C -1.041 175.270 176.300 0.017 0.000 1.020 108 D CA -0.645 53.365 54.000 0.018 0.000 0.891 108 D CB 0.811 41.635 40.800 0.041 0.000 1.187 108 D HN 0.046 nan 8.370 nan 0.000 0.443 109 Y N 1.398 121.654 120.300 -0.074 0.000 2.717 109 Y HA 0.033 4.605 4.550 0.038 0.000 0.330 109 Y C -0.050 175.819 175.900 -0.052 0.000 1.217 109 Y CA 0.558 58.612 58.100 -0.078 0.000 1.506 109 Y CB 0.447 38.874 38.460 -0.055 0.000 1.268 109 Y HN 0.111 nan 8.280 nan 0.000 0.561 110 D N 6.233 126.428 120.400 -0.343 0.000 2.408 110 D HA 0.099 4.773 4.640 0.058 0.000 0.261 110 D C 0.610 176.658 176.300 -0.420 0.000 1.190 110 D CA -0.542 53.317 54.000 -0.236 0.000 0.910 110 D CB 0.725 41.442 40.800 -0.139 0.000 1.097 110 D HN 0.772 nan 8.370 nan 0.000 0.522 111 K N 0.874 121.063 120.400 -0.351 0.000 2.242 111 K HA -0.192 4.163 4.320 0.058 0.000 0.206 111 K C 1.085 177.619 176.600 -0.109 0.000 1.045 111 K CA 1.556 57.719 56.287 -0.207 0.000 0.930 111 K CB -0.263 32.294 32.500 0.095 0.000 0.726 111 K HN 0.130 nan 8.250 nan 0.000 0.462 112 T N 0.525 115.032 114.554 -0.079 0.000 2.962 112 T HA -0.125 4.260 4.350 0.058 0.000 0.270 112 T C 1.884 176.553 174.700 -0.052 0.000 1.088 112 T CA 1.317 63.389 62.100 -0.047 0.000 1.127 112 T CB -0.224 68.621 68.868 -0.038 0.000 0.883 112 T HN 0.475 nan 8.240 nan 0.000 0.493 113 S N 0.718 116.374 115.700 -0.074 0.000 2.348 113 S HA -0.162 4.343 4.470 0.058 0.000 0.221 113 S C 1.092 175.681 174.600 -0.018 0.000 1.033 113 S CA 1.416 59.599 58.200 -0.029 0.000 1.010 113 S CB -0.313 62.902 63.200 0.026 0.000 0.891 113 S HN 0.601 nan 8.310 nan 0.000 0.442 114 Q N 0.338 120.125 119.800 -0.023 0.000 2.475 114 Q HA -0.129 4.246 4.340 0.058 0.000 0.280 114 Q C -0.880 175.138 176.000 0.030 0.000 1.234 114 Q CA 0.786 56.594 55.803 0.009 0.000 0.873 114 Q CB -2.164 26.584 28.738 0.017 0.000 1.256 114 Q HN 0.457 nan 8.270 nan 0.000 0.475 115 T N -0.118 114.479 114.554 0.072 0.000 2.848 115 T HA 0.595 4.979 4.350 0.058 0.000 0.285 115 T C -0.408 174.409 174.700 0.195 0.000 0.995 115 T CA -0.536 61.607 62.100 0.072 0.000 0.970 115 T CB 2.123 70.936 68.868 -0.093 0.000 0.976 115 T HN 0.024 nan 8.240 nan 0.000 0.441 116 V N 2.460 122.456 119.914 0.137 0.000 2.495 116 V HA 0.898 5.052 4.120 0.058 0.000 0.298 116 V C -0.272 175.913 176.094 0.151 0.000 1.031 116 V CA -0.631 61.767 62.300 0.163 0.000 0.871 116 V CB 1.460 33.343 31.823 0.100 0.000 0.988 116 V HN 1.116 nan 8.190 nan 0.000 0.432 117 A N 4.260 127.200 122.820 0.201 0.000 2.486 117 A HA 0.864 5.219 4.320 0.058 0.000 0.300 117 A C -1.319 176.350 177.584 0.142 0.000 1.048 117 A CA -0.531 51.592 52.037 0.143 0.000 0.696 117 A CB 2.059 21.117 19.000 0.096 0.000 1.278 117 A HN 0.592 nan 8.150 nan 0.000 0.405 118 V N 2.677 122.668 119.914 0.128 0.000 2.398 118 V HA 0.481 4.636 4.120 0.058 0.000 0.286 118 V C 0.032 176.019 176.094 -0.178 0.000 1.026 118 V CA -0.279 62.029 62.300 0.013 0.000 0.868 118 V CB 1.272 33.168 31.823 0.121 0.000 0.982 118 V HN 1.019 nan 8.190 nan 0.000 0.443 119 E N 4.050 124.053 120.200 -0.329 0.000 2.244 119 E HA 0.691 5.076 4.350 0.058 0.000 0.266 119 E C -1.749 174.424 176.600 -0.711 0.000 0.914 119 E CA -0.790 55.415 56.400 -0.326 0.000 0.794 119 E CB 2.146 31.811 29.700 -0.059 0.000 1.210 119 E HN 0.392 nan 8.360 nan 0.000 0.414 120 F N 1.257 121.216 119.950 0.016 0.000 2.532 120 F HA 0.241 4.803 4.527 0.059 0.000 0.365 120 F C -0.628 175.313 175.800 0.236 0.000 1.112 120 F CA -0.945 57.010 58.000 -0.075 0.000 1.082 120 F CB 1.507 40.388 39.000 -0.199 0.000 1.319 120 F HN 0.432 nan 8.300 nan 0.000 0.457 121 D N 1.567 122.147 120.400 0.300 0.000 2.349 121 D HA 0.223 4.897 4.640 0.058 0.000 0.232 121 D C 0.798 177.275 176.300 0.294 0.000 1.071 121 D CA -0.262 53.860 54.000 0.204 0.000 0.832 121 D CB 1.486 42.213 40.800 -0.122 0.000 1.086 121 D HN 0.515 nan 8.370 nan 0.000 0.504 122 T N 0.841 115.611 114.554 0.360 0.000 3.105 122 T HA 0.260 4.645 4.350 0.058 0.000 0.253 122 T C 0.175 175.075 174.700 0.332 0.000 1.047 122 T CA -0.465 61.810 62.100 0.292 0.000 0.944 122 T CB -0.340 68.704 68.868 0.293 0.000 1.016 122 T HN 0.236 nan 8.240 nan 0.000 0.544 123 F N 1.740 121.783 119.950 0.156 0.000 2.588 123 F HA 0.473 5.034 4.527 0.057 0.000 0.318 123 F C -1.450 174.468 175.800 0.196 0.000 1.155 123 F CA -2.018 56.077 58.000 0.158 0.000 0.967 123 F CB 1.418 40.489 39.000 0.120 0.000 1.236 123 F HN 0.074 nan 8.300 nan 0.000 0.455 124 Y N 5.642 125.689 120.300 -0.423 0.000 2.637 124 Y HA 0.299 4.883 4.550 0.057 0.000 0.350 124 Y C -0.854 174.743 175.900 -0.504 0.000 1.069 124 Y CA -0.597 57.283 58.100 -0.366 0.000 1.397 124 Y CB -0.153 38.093 38.460 -0.356 0.000 1.163 124 Y HN 0.502 nan 8.280 nan 0.000 0.527 125 N N 3.618 121.970 118.700 -0.581 0.000 2.511 125 N HA 0.125 4.900 4.740 0.058 0.000 0.249 125 N C 0.975 175.793 175.510 -1.153 0.000 0.971 125 N CA 0.054 52.575 53.050 -0.882 0.000 0.938 125 N CB 1.209 39.030 38.487 -1.111 0.000 1.131 125 N HN 0.647 nan 8.380 nan 0.000 0.505 126 T N -1.056 112.802 114.554 -1.160 0.000 2.778 126 T HA -0.261 4.124 4.350 0.058 0.000 0.269 126 T C 1.836 176.249 174.700 -0.479 0.000 1.050 126 T CA 1.200 62.760 62.100 -0.901 0.000 1.137 126 T CB -0.214 68.285 68.868 -0.614 0.000 0.860 126 T HN 0.423 nan 8.240 nan 0.000 0.468 127 A N 0.892 123.391 122.820 -0.534 0.000 2.019 127 A HA 0.138 4.492 4.320 0.058 0.000 0.219 127 A C 1.852 179.406 177.584 -0.051 0.000 1.164 127 A CA 1.253 53.142 52.037 -0.248 0.000 0.644 127 A CB -0.853 18.056 19.000 -0.152 0.000 0.805 127 A HN 1.038 nan 8.150 nan 0.000 0.449 128 W N -2.655 118.629 121.300 -0.028 0.000 1.526 128 W HA 0.441 5.139 4.660 0.064 0.000 0.218 128 W C -1.017 175.541 176.519 0.066 0.000 0.797 128 W CA -0.736 56.617 57.345 0.014 0.000 0.997 128 W CB 0.015 29.471 29.460 -0.007 0.000 0.926 128 W HN -0.152 nan 8.180 nan 0.000 0.483 129 D N 3.721 124.154 120.400 0.054 0.000 2.253 129 D HA 0.237 4.912 4.640 0.058 0.000 0.249 129 D C -2.040 174.372 176.300 0.187 0.000 1.049 129 D CA -1.410 52.737 54.000 0.245 0.000 0.929 129 D CB 1.116 42.149 40.800 0.388 0.000 1.176 129 D HN -0.257 nan 8.370 nan 0.000 0.437 130 P HA -0.035 nan 4.420 nan 0.000 0.263 130 P C 0.354 177.578 177.300 -0.127 0.000 1.175 130 P CA 0.118 63.162 63.100 -0.094 0.000 0.761 130 P CB 0.557 32.121 31.700 -0.226 0.000 0.794 131 S N 1.834 117.488 115.700 -0.076 0.000 2.500 131 S HA -0.149 4.356 4.470 0.058 0.000 0.239 131 S C 1.497 175.980 174.600 -0.195 0.000 0.989 131 S CA 1.204 59.352 58.200 -0.086 0.000 0.951 131 S CB -0.769 62.415 63.200 -0.027 0.000 0.759 131 S HN 0.657 nan 8.310 nan 0.000 0.523 132 N N 1.554 120.124 118.700 -0.217 0.000 2.409 132 N HA 0.056 4.831 4.740 0.058 0.000 0.179 132 N C 1.266 176.563 175.510 -0.355 0.000 1.032 132 N CA 1.013 53.935 53.050 -0.213 0.000 0.898 132 N CB -0.975 37.430 38.487 -0.137 0.000 0.971 132 N HN 0.419 nan 8.380 nan 0.000 0.441 133 G N -0.325 108.093 108.800 -0.637 0.000 2.148 133 G HA2 -0.243 3.751 3.960 0.058 0.000 0.254 133 G HA3 -0.243 3.751 3.960 0.058 0.000 0.254 133 G C -0.643 174.027 174.900 -0.383 0.000 0.981 133 G CA 0.275 44.791 45.100 -0.973 0.000 0.670 133 G HN 0.458 nan 8.290 nan 0.000 0.528 134 D N -0.239 120.049 120.400 -0.185 0.000 2.358 134 D HA 0.465 5.140 4.640 0.058 0.000 0.244 134 D C 1.102 177.522 176.300 0.199 0.000 1.163 134 D CA -0.296 53.702 54.000 -0.004 0.000 0.945 134 D CB 0.603 41.418 40.800 0.025 0.000 1.152 134 D HN 0.203 nan 8.370 nan 0.000 0.451 135 R N 0.686 121.268 120.500 0.136 0.000 2.641 135 R HA 0.235 4.610 4.340 0.058 0.000 0.269 135 R C -0.006 176.559 176.300 0.442 0.000 1.074 135 R CA 0.126 56.318 56.100 0.153 0.000 1.133 135 R CB 0.378 30.557 30.300 -0.202 0.000 1.029 135 R HN 0.569 nan 8.270 nan 0.000 0.488 136 H N 0.410 119.829 119.070 0.581 0.000 3.003 136 H HA 0.346 4.936 4.556 0.057 0.000 0.327 136 H C -0.889 174.704 175.328 0.442 0.000 1.353 136 H CA -0.871 55.498 56.048 0.535 0.000 1.142 136 H CB 0.587 30.510 29.762 0.269 0.000 1.864 136 H HN 0.354 nan 8.280 nan 0.000 0.529 137 I N 0.607 121.373 120.570 0.326 0.000 2.488 137 I HA 0.628 4.832 4.170 0.058 0.000 0.299 137 I C 0.624 176.779 176.117 0.063 0.000 0.984 137 I CA -0.299 60.979 61.300 -0.037 0.000 1.250 137 I CB 1.844 39.796 38.000 -0.079 0.000 1.389 137 I HN 0.821 nan 8.210 nan 0.000 0.488 138 G N 5.120 113.890 108.800 -0.051 0.000 2.677 138 G HA2 0.669 4.664 3.960 0.058 0.000 0.291 138 G HA3 0.669 4.664 3.960 0.058 0.000 0.291 138 G C -1.545 173.353 174.900 -0.002 0.000 1.435 138 G CA -0.518 44.611 45.100 0.048 0.000 0.826 138 G HN 0.427 nan 8.290 nan 0.000 0.491 139 I N 1.276 121.872 120.570 0.044 0.000 2.389 139 I HA 0.301 4.505 4.170 0.058 0.000 0.288 139 I C -1.186 174.968 176.117 0.061 0.000 0.999 139 I CA -0.759 60.578 61.300 0.061 0.000 1.129 139 I CB 2.065 40.107 38.000 0.070 0.000 1.288 139 I HN 0.201 nan 8.210 nan 0.000 0.444 140 D N 6.641 127.088 120.400 0.080 0.000 2.344 140 D HA 0.356 5.030 4.640 0.058 0.000 0.239 140 D C -0.582 175.742 176.300 0.040 0.000 1.064 140 D CA -0.163 53.847 54.000 0.016 0.000 0.829 140 D CB 2.531 43.394 40.800 0.105 0.000 1.129 140 D HN 0.017 nan 8.370 nan 0.000 0.506 141 V N 4.021 123.912 119.914 -0.039 0.000 2.304 141 V HA 0.205 4.359 4.120 0.058 0.000 0.278 141 V C 0.324 176.343 176.094 -0.126 0.000 1.018 141 V CA -0.754 61.555 62.300 0.015 0.000 0.814 141 V CB 0.695 32.562 31.823 0.073 0.000 1.021 141 V HN 0.540 nan 8.190 nan 0.000 0.440 142 N N 1.894 120.506 118.700 -0.146 0.000 2.800 142 N HA -0.174 4.601 4.740 0.058 0.000 0.250 142 N C 0.031 175.210 175.510 -0.552 0.000 1.078 142 N CA 1.607 54.488 53.050 -0.281 0.000 0.804 142 N CB -0.764 37.388 38.487 -0.557 0.000 1.135 142 N HN 0.907 nan 8.380 nan 0.000 0.565 143 S N -1.175 113.927 115.700 -0.998 0.000 2.552 143 S HA 0.519 5.024 4.470 0.058 0.000 0.272 143 S C 0.292 174.188 174.600 -1.173 0.000 1.150 143 S CA -0.700 57.014 58.200 -0.810 0.000 0.849 143 S CB 0.945 63.934 63.200 -0.352 0.000 1.113 143 S HN -0.011 nan 8.310 nan 0.000 0.458 144 I N 2.485 122.585 120.570 -0.784 0.000 3.111 144 I HA 0.328 4.533 4.170 0.058 0.000 0.272 144 I C 0.878 176.746 176.117 -0.414 0.000 1.268 144 I CA 0.709 61.665 61.300 -0.573 0.000 1.467 144 I CB -0.311 37.303 38.000 -0.642 0.000 1.087 144 I HN 0.638 nan 8.210 nan 0.000 0.467 145 K N 1.046 121.261 120.400 -0.307 0.000 2.310 145 K HA 0.213 4.568 4.320 0.058 0.000 0.290 145 K C -0.104 176.469 176.600 -0.045 0.000 1.077 145 K CA -0.146 56.110 56.287 -0.052 0.000 0.922 145 K CB 0.429 32.933 32.500 0.007 0.000 1.057 145 K HN 0.112 nan 8.250 nan 0.000 0.479 146 S N 4.369 120.092 115.700 0.038 0.000 2.564 146 S HA 0.051 4.555 4.470 0.058 0.000 0.278 146 S C 1.489 176.109 174.600 0.033 0.000 1.333 146 S CA -0.609 57.614 58.200 0.038 0.000 1.048 146 S CB 0.493 63.755 63.200 0.103 0.000 0.900 146 S HN 0.725 nan 8.310 nan 0.000 0.505 147 I N -0.215 120.371 120.570 0.027 0.000 3.111 147 I HA 0.199 4.404 4.170 0.058 0.000 0.272 147 I C 0.580 176.719 176.117 0.036 0.000 1.268 147 I CA 0.627 61.945 61.300 0.031 0.000 1.467 147 I CB -0.168 37.853 38.000 0.035 0.000 1.087 147 I HN 0.537 nan 8.210 nan 0.000 0.467 148 N N 0.245 118.972 118.700 0.045 0.000 2.636 148 N HA 0.329 5.103 4.740 0.058 0.000 0.261 148 N C -1.315 174.230 175.510 0.059 0.000 1.195 148 N CA -0.193 52.883 53.050 0.045 0.000 0.902 148 N CB 1.914 40.427 38.487 0.043 0.000 1.627 148 N HN 0.215 nan 8.380 nan 0.000 0.491 149 T N -0.569 114.019 114.554 0.056 0.000 2.900 149 T HA 0.492 4.876 4.350 0.058 0.000 0.303 149 T C -1.264 173.486 174.700 0.083 0.000 1.142 149 T CA -0.841 61.310 62.100 0.084 0.000 1.007 149 T CB 2.413 71.311 68.868 0.051 0.000 1.156 149 T HN 0.333 nan 8.240 nan 0.000 0.490 150 K N 1.046 121.527 120.400 0.134 0.000 2.443 150 K HA 0.566 4.921 4.320 0.058 0.000 0.252 150 K C -0.490 176.248 176.600 0.231 0.000 0.933 150 K CA -0.625 55.747 56.287 0.142 0.000 0.792 150 K CB 2.270 34.849 32.500 0.132 0.000 1.185 150 K HN 0.732 nan 8.250 nan 0.000 0.425 151 S N 2.028 117.849 115.700 0.202 0.000 2.572 151 S HA 0.201 4.706 4.470 0.058 0.000 0.279 151 S C -0.982 173.837 174.600 0.365 0.000 1.341 151 S CA -0.135 58.219 58.200 0.256 0.000 1.043 151 S CB 0.221 63.503 63.200 0.137 0.000 0.887 151 S HN 0.543 nan 8.310 nan 0.000 0.516 152 W N 2.033 123.444 121.300 0.186 0.000 3.129 152 W HA 0.641 5.336 4.660 0.059 0.000 0.333 152 W C -1.330 175.303 176.519 0.191 0.000 1.141 152 W CA -1.105 56.362 57.345 0.204 0.000 1.224 152 W CB 0.535 30.150 29.460 0.258 0.000 1.393 152 W HN 0.633 nan 8.180 nan 0.000 0.499 153 A N 7.081 129.848 122.820 -0.089 0.000 2.279 153 A HA 0.461 4.815 4.320 0.058 0.000 0.306 153 A C -0.734 176.573 177.584 -0.462 0.000 1.300 153 A CA -0.710 51.167 52.037 -0.266 0.000 0.925 153 A CB 0.345 19.295 19.000 -0.083 0.000 1.152 153 A HN 0.875 nan 8.150 nan 0.000 0.544 154 L N 3.063 123.866 121.223 -0.700 0.000 2.462 154 L HA 0.141 4.515 4.340 0.058 0.000 0.272 154 L C -0.238 176.455 176.870 -0.295 0.000 1.166 154 L CA 0.489 55.026 54.840 -0.504 0.000 0.880 154 L CB 0.588 42.339 42.059 -0.513 0.000 1.142 154 L HN 0.773 nan 8.230 nan 0.000 0.473 155 Q N 5.110 124.704 119.800 -0.343 0.000 2.430 155 Q HA 0.185 4.560 4.340 0.058 0.000 0.245 155 Q C -0.318 175.544 176.000 -0.229 0.000 1.021 155 Q CA -0.212 55.324 55.803 -0.446 0.000 0.867 155 Q CB 0.807 29.020 28.738 -0.874 0.000 1.210 155 Q HN 0.604 nan 8.270 nan 0.000 0.487 156 N N 1.169 119.777 118.700 -0.153 0.000 2.434 156 N HA 0.049 4.823 4.740 0.058 0.000 0.268 156 N C 0.936 176.410 175.510 -0.060 0.000 1.256 156 N CA 0.949 53.954 53.050 -0.075 0.000 0.914 156 N CB 0.218 38.657 38.487 -0.080 0.000 1.088 156 N HN 0.829 nan 8.380 nan 0.000 0.478 157 G N 2.315 111.101 108.800 -0.024 0.000 2.241 157 G HA2 -0.255 3.740 3.960 0.058 0.000 0.244 157 G HA3 -0.255 3.740 3.960 0.058 0.000 0.244 157 G C 0.041 174.922 174.900 -0.033 0.000 0.998 157 G CA -0.098 44.988 45.100 -0.023 0.000 0.621 157 G HN 0.513 nan 8.290 nan 0.000 0.519 158 K N 1.554 121.923 120.400 -0.052 0.000 2.168 158 K HA 0.425 4.780 4.320 0.058 0.000 0.258 158 K C 0.616 177.225 176.600 0.015 0.000 1.010 158 K CA -0.137 56.131 56.287 -0.032 0.000 0.929 158 K CB 0.576 33.012 32.500 -0.107 0.000 0.998 158 K HN 0.594 nan 8.250 nan 0.000 0.479 159 E N 0.326 120.532 120.200 0.009 0.000 2.301 159 E HA 0.418 4.803 4.350 0.058 0.000 0.275 159 E C -0.726 175.831 176.600 -0.072 0.000 1.030 159 E CA -0.610 55.746 56.400 -0.075 0.000 0.852 159 E CB 1.385 31.052 29.700 -0.055 0.000 1.060 159 E HN 0.534 nan 8.360 nan 0.000 0.401 160 A N 3.603 126.193 122.820 -0.383 0.000 2.365 160 A HA 0.440 4.795 4.320 0.058 0.000 0.318 160 A C -0.797 176.540 177.584 -0.412 0.000 1.091 160 A CA -0.915 50.785 52.037 -0.563 0.000 0.763 160 A CB 0.992 19.337 19.000 -1.092 0.000 1.248 160 A HN 0.612 nan 8.150 nan 0.000 0.442 161 N N 0.837 119.356 118.700 -0.302 0.000 2.400 161 N HA 0.541 5.315 4.740 0.058 0.000 0.288 161 N C -1.247 174.078 175.510 -0.308 0.000 1.024 161 N CA -0.223 52.684 53.050 -0.238 0.000 0.894 161 N CB 2.187 40.574 38.487 -0.167 0.000 1.173 161 N HN 0.334 nan 8.380 nan 0.000 0.487 162 V N 1.830 121.461 119.914 -0.473 0.000 2.656 162 V HA 0.443 4.598 4.120 0.058 0.000 0.307 162 V C -0.092 175.657 176.094 -0.575 0.000 1.051 162 V CA -0.802 61.163 62.300 -0.559 0.000 0.893 162 V CB 2.222 33.542 31.823 -0.838 0.000 0.999 162 V HN 0.301 nan 8.190 nan 0.000 0.426 163 V N 5.664 125.389 119.914 -0.314 0.000 2.495 163 V HA 0.581 4.735 4.120 0.058 0.000 0.298 163 V C -0.411 175.603 176.094 -0.133 0.000 1.031 163 V CA -0.415 61.752 62.300 -0.222 0.000 0.871 163 V CB 1.816 33.556 31.823 -0.138 0.000 0.988 163 V HN 0.690 nan 8.190 nan 0.000 0.432 164 I N 3.703 124.216 120.570 -0.096 0.000 2.466 164 I HA 0.821 5.025 4.170 0.058 0.000 0.289 164 I C -0.004 176.099 176.117 -0.023 0.000 1.026 164 I CA -0.539 60.760 61.300 -0.003 0.000 1.078 164 I CB 2.028 40.065 38.000 0.061 0.000 1.249 164 I HN 0.713 nan 8.210 nan 0.000 0.429 165 A N 5.794 128.568 122.820 -0.076 0.000 2.435 165 A HA 0.820 5.175 4.320 0.058 0.000 0.304 165 A C -1.678 175.723 177.584 -0.305 0.000 1.064 165 A CA -0.406 51.513 52.037 -0.197 0.000 0.727 165 A CB 1.623 20.538 19.000 -0.143 0.000 1.284 165 A HN 0.553 nan 8.150 nan 0.000 0.415 166 F N 2.497 122.005 119.950 -0.736 0.000 2.518 166 F HA 0.558 5.121 4.527 0.061 0.000 0.323 166 F C -0.538 175.048 175.800 -0.356 0.000 1.129 166 F CA -0.967 56.669 58.000 -0.606 0.000 0.920 166 F CB 1.776 40.222 39.000 -0.923 0.000 1.160 166 F HN 0.534 nan 8.300 nan 0.000 0.440 167 N N 4.607 122.782 118.700 -0.876 0.000 2.501 167 N HA 0.373 5.147 4.740 0.058 0.000 0.245 167 N C 0.297 175.271 175.510 -0.894 0.000 0.974 167 N CA 0.209 52.880 53.050 -0.631 0.000 0.941 167 N CB 1.687 39.942 38.487 -0.388 0.000 1.122 167 N HN 0.771 nan 8.380 nan 0.000 0.507 168 A N 3.461 125.934 122.820 -0.578 0.000 2.066 168 A HA 0.070 4.424 4.320 0.058 0.000 0.218 168 A C 1.919 179.383 177.584 -0.201 0.000 1.157 168 A CA 1.402 53.234 52.037 -0.341 0.000 0.670 168 A CB -0.442 18.574 19.000 0.028 0.000 0.804 168 A HN 0.715 nan 8.150 nan 0.000 0.453 169 A N -0.344 122.364 122.820 -0.186 0.000 1.969 169 A HA -0.014 4.341 4.320 0.058 0.000 0.218 169 A C 2.200 179.713 177.584 -0.118 0.000 1.169 169 A CA 2.173 54.142 52.037 -0.114 0.000 0.635 169 A CB -0.670 18.273 19.000 -0.094 0.000 0.810 169 A HN 0.720 nan 8.150 nan 0.000 0.445 170 T N -5.686 108.761 114.554 -0.179 0.000 2.985 170 T HA 0.149 4.534 4.350 0.058 0.000 0.254 170 T C 0.631 175.244 174.700 -0.144 0.000 1.021 170 T CA 0.436 62.453 62.100 -0.139 0.000 0.957 170 T CB -0.020 68.769 68.868 -0.132 0.000 1.047 170 T HN 0.359 nan 8.240 nan 0.000 0.511 171 N N 0.621 119.164 118.700 -0.263 0.000 2.800 171 N HA -0.121 4.654 4.740 0.058 0.000 0.250 171 N C -0.402 175.064 175.510 -0.074 0.000 1.078 171 N CA 0.633 53.594 53.050 -0.148 0.000 0.804 171 N CB -1.785 36.773 38.487 0.118 0.000 1.135 171 N HN 0.459 nan 8.380 nan 0.000 0.565 172 V N 1.387 121.165 119.914 -0.226 0.000 2.530 172 V HA 0.343 4.498 4.120 0.058 0.000 0.282 172 V C 0.804 176.871 176.094 -0.045 0.000 1.048 172 V CA -0.488 61.765 62.300 -0.078 0.000 0.997 172 V CB 1.742 33.510 31.823 -0.091 0.000 0.987 172 V HN 0.186 nan 8.190 nan 0.000 0.477 173 L N 4.895 126.195 121.223 0.129 0.000 2.307 173 L HA 0.708 5.082 4.340 0.058 0.000 0.284 173 L C -0.034 176.880 176.870 0.074 0.000 1.023 173 L CA 0.446 55.393 54.840 0.178 0.000 0.810 173 L CB 1.877 44.095 42.059 0.265 0.000 1.231 173 L HN 0.801 nan 8.230 nan 0.000 0.423 174 T N 4.023 118.598 114.554 0.035 0.000 2.893 174 T HA 0.589 4.974 4.350 0.058 0.000 0.293 174 T C -1.301 173.416 174.700 0.029 0.000 1.027 174 T CA -0.488 61.621 62.100 0.016 0.000 0.988 174 T CB 1.952 70.806 68.868 -0.022 0.000 1.043 174 T HN 0.456 nan 8.240 nan 0.000 0.461 175 V N 1.554 121.491 119.914 0.038 0.000 2.760 175 V HA 0.840 4.994 4.120 0.058 0.000 0.309 175 V C -1.341 174.774 176.094 0.036 0.000 1.077 175 V CA -0.317 62.015 62.300 0.053 0.000 0.910 175 V CB 2.259 34.143 31.823 0.100 0.000 1.008 175 V HN 0.899 nan 8.190 nan 0.000 0.424 176 S N 7.564 123.271 115.700 0.011 0.000 2.605 176 S HA 0.651 5.156 4.470 0.058 0.000 0.308 176 S C -1.165 173.414 174.600 -0.035 0.000 1.113 176 S CA -0.496 57.699 58.200 -0.009 0.000 1.049 176 S CB 1.474 64.652 63.200 -0.037 0.000 1.001 176 S HN 0.896 nan 8.310 nan 0.000 0.480 177 L N 3.844 125.051 121.223 -0.027 0.000 2.296 177 L HA 0.707 5.081 4.340 0.058 0.000 0.286 177 L C -0.864 175.921 176.870 -0.142 0.000 1.023 177 L CA 0.147 54.916 54.840 -0.118 0.000 0.812 177 L CB 0.899 42.895 42.059 -0.105 0.000 1.223 177 L HN 0.628 nan 8.230 nan 0.000 0.421 178 T N 5.144 119.578 114.554 -0.200 0.000 2.841 178 T HA 0.414 4.799 4.350 0.058 0.000 0.285 178 T C -0.964 173.627 174.700 -0.181 0.000 0.991 178 T CA -0.191 61.834 62.100 -0.125 0.000 0.966 178 T CB 0.901 69.729 68.868 -0.068 0.000 0.962 178 T HN 0.303 nan 8.240 nan 0.000 0.438 179 Y N 4.276 124.578 120.300 0.002 0.000 2.350 179 Y HA 0.283 4.868 4.550 0.058 0.000 0.340 179 Y C -1.316 174.571 175.900 -0.021 0.000 1.006 179 Y CA -2.301 55.788 58.100 -0.018 0.000 1.166 179 Y CB 1.018 39.487 38.460 0.014 0.000 1.168 179 Y HN 0.457 nan 8.280 nan 0.000 0.502 180 P HA -0.064 nan 4.420 nan 0.000 0.269 180 P C -0.567 176.766 177.300 0.054 0.000 1.376 180 P CA 0.830 63.965 63.100 0.057 0.000 0.775 180 P CB 0.136 31.851 31.700 0.024 0.000 1.345 181 N N 0.000 118.746 118.700 0.077 0.000 1.763 181 N HA 0.000 4.775 4.740 0.058 0.000 0.220 181 N CA 0.000 53.072 53.050 0.037 0.000 0.885 181 N CB 0.000 38.490 38.487 0.005 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667