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 3bdm_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 0.000 174.718 174.700 0.029 0.000 1.109 1 T CA 0.000 62.117 62.100 0.029 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 S N 2.527 118.242 115.700 0.024 0.000 2.659 2 S HA 0.805 5.275 4.470 0.000 0.000 0.312 2 S C -0.377 174.225 174.600 0.004 0.000 1.114 2 S CA -0.791 57.419 58.200 0.018 0.000 1.063 2 S CB 0.311 63.527 63.200 0.027 0.000 0.996 2 S HN 0.711 nan 8.310 nan 0.000 0.478 3 I N 0.986 121.555 120.570 -0.002 0.000 2.769 3 I HA 0.828 4.998 4.170 0.000 0.000 0.298 3 I C -0.885 175.227 176.117 -0.010 0.000 1.128 3 I CA -1.210 60.089 61.300 -0.001 0.000 1.031 3 I CB 2.193 40.198 38.000 0.009 0.000 1.235 3 I HN 0.716 nan 8.210 nan 0.000 0.423 4 M N 3.550 123.151 119.600 0.001 0.000 2.682 4 M HA 0.928 5.408 4.480 0.000 0.000 0.272 4 M C -2.079 174.250 176.300 0.048 0.000 1.232 4 M CA -0.660 54.650 55.300 0.016 0.000 0.849 4 M CB 2.394 35.002 32.600 0.014 0.000 1.695 4 M HN 0.859 nan 8.290 nan 0.000 0.481 5 A N 1.590 124.457 122.820 0.079 0.000 2.408 5 A HA 0.793 5.113 4.320 0.000 0.000 0.295 5 A C -1.438 176.248 177.584 0.170 0.000 1.040 5 A CA -0.687 51.414 52.037 0.107 0.000 0.707 5 A CB 1.825 20.875 19.000 0.083 0.000 1.235 5 A HN 0.802 nan 8.150 nan 0.000 0.418 6 V N 1.729 121.777 119.914 0.224 0.000 2.588 6 V HA 0.695 4.815 4.120 0.000 0.000 0.304 6 V C 0.501 176.808 176.094 0.355 0.000 1.042 6 V CA -0.326 62.160 62.300 0.311 0.000 0.877 6 V CB 1.658 33.726 31.823 0.408 0.000 0.996 6 V HN 1.093 nan 8.190 nan 0.000 0.425 7 T N 1.817 116.578 114.554 0.345 0.000 2.913 7 T HA 0.843 5.193 4.350 0.000 0.000 0.287 7 T C -0.573 174.402 174.700 0.460 0.000 1.008 7 T CA -0.303 61.991 62.100 0.323 0.000 1.067 7 T CB 1.434 70.417 68.868 0.192 0.000 0.996 7 T HN 0.925 nan 8.240 nan 0.000 0.513 8 F N -1.474 118.557 119.950 0.134 0.000 3.016 8 F HA 0.590 5.117 4.527 0.000 0.000 0.324 8 F C -0.302 175.538 175.800 0.067 0.000 1.196 8 F CA -1.835 56.217 58.000 0.086 0.000 0.929 8 F CB 1.264 40.305 39.000 0.067 0.000 1.440 8 F HN 0.670 nan 8.300 nan 0.000 0.505 9 K N 2.325 122.809 120.400 0.141 0.000 2.258 9 K HA -0.087 4.233 4.320 0.000 0.000 0.266 9 K C 0.714 177.182 176.600 -0.221 0.000 1.204 9 K CA -0.014 56.271 56.287 -0.003 0.000 1.206 9 K CB 0.218 32.797 32.500 0.130 0.000 0.854 9 K HN 0.633 nan 8.250 nan 0.000 0.453 10 K N 3.596 123.921 120.400 -0.126 0.000 3.032 10 K HA -0.140 4.180 4.320 0.000 0.000 0.233 10 K C 0.207 176.752 176.600 -0.091 0.000 0.779 10 K CA 0.910 57.151 56.287 -0.076 0.000 0.962 10 K CB -0.679 31.793 32.500 -0.046 0.000 0.823 10 K HN 0.814 nan 8.250 nan 0.000 0.444 11 G N -1.274 106.976 108.800 -0.918 0.000 3.088 11 G HA2 0.379 4.339 3.960 0.000 0.000 0.197 11 G HA3 0.379 4.339 3.960 0.000 0.000 0.197 11 G C -0.847 173.890 174.900 -0.273 0.000 1.611 11 G CA -0.006 44.914 45.100 -0.300 0.000 0.771 11 G HN 0.160 nan 8.290 nan 0.000 0.789 12 V N -0.055 119.882 119.914 0.039 0.000 3.204 12 V HA 0.664 4.784 4.120 0.000 0.000 0.298 12 V C -1.695 174.616 176.094 0.360 0.000 1.328 12 V CA -0.746 61.726 62.300 0.287 0.000 1.035 12 V CB 2.216 34.154 31.823 0.191 0.000 1.095 12 V HN 0.490 nan 8.190 nan 0.000 0.442 13 I N 4.743 125.498 120.570 0.307 0.000 2.582 13 I HA 0.519 4.689 4.170 0.000 0.000 0.292 13 I C -1.461 174.715 176.117 0.098 0.000 1.066 13 I CA -0.733 60.661 61.300 0.157 0.000 1.053 13 I CB 2.057 40.115 38.000 0.096 0.000 1.241 13 I HN 0.343 nan 8.210 nan 0.000 0.421 14 L N 4.597 125.837 121.223 0.028 0.000 2.329 14 L HA 0.865 5.205 4.340 0.000 0.000 0.279 14 L C 0.300 177.174 176.870 0.006 0.000 1.014 14 L CA -0.084 54.774 54.840 0.030 0.000 0.814 14 L CB 1.839 43.917 42.059 0.033 0.000 1.257 14 L HN 0.682 nan 8.230 nan 0.000 0.424 15 G N 0.873 109.682 108.800 0.015 0.000 2.612 15 G HA2 0.898 4.858 3.960 0.000 0.000 0.298 15 G HA3 0.898 4.858 3.960 0.000 0.000 0.298 15 G C -1.830 173.072 174.900 0.003 0.000 1.336 15 G CA -0.287 44.812 45.100 -0.002 0.000 0.953 15 G HN 0.844 nan 8.290 nan 0.000 0.482 16 A N 1.110 123.930 122.820 -0.000 0.000 2.608 16 A HA 0.705 5.025 4.320 0.000 0.000 0.292 16 A C -1.209 176.373 177.584 -0.003 0.000 1.066 16 A CA -0.728 51.312 52.037 0.005 0.000 0.676 16 A CB 1.470 20.485 19.000 0.026 0.000 1.277 16 A HN 0.891 nan 8.150 nan 0.000 0.413 17 D N 0.742 121.140 120.400 -0.002 0.000 2.255 17 D HA 0.605 5.245 4.640 0.000 0.000 0.249 17 D C 0.951 177.249 176.300 -0.002 0.000 1.078 17 D CA 0.201 54.196 54.000 -0.009 0.000 0.896 17 D CB 1.637 42.432 40.800 -0.008 0.000 1.194 17 D HN 0.871 nan 8.370 nan 0.000 0.429 18 L N -0.400 120.746 121.223 -0.127 0.000 2.155 18 L HA -0.177 4.163 4.340 0.000 0.000 0.495 18 L C 0.482 177.311 176.870 -0.069 0.000 1.263 18 L CA 0.565 55.320 54.840 -0.142 0.000 3.265 18 L CB -1.102 40.739 42.059 -0.363 0.000 1.006 18 L HN 0.856 nan 8.230 nan 0.000 0.808 19 R N 0.599 121.090 120.500 -0.014 0.000 8.489 19 R HA 0.130 4.470 4.340 0.000 0.000 0.247 19 R C -1.548 174.742 176.300 -0.017 0.000 0.818 19 R CA 0.639 56.724 56.100 -0.025 0.000 2.069 19 R CB -0.324 29.959 30.300 -0.028 0.000 1.126 19 R HN 0.404 nan 8.270 nan 0.000 1.010 20 T N 1.447 115.984 114.554 -0.028 0.000 2.847 20 T HA 0.569 4.919 4.350 0.000 0.000 0.291 20 T C -0.025 174.655 174.700 -0.033 0.000 0.998 20 T CA -0.360 61.731 62.100 -0.014 0.000 0.967 20 T CB 1.668 70.535 68.868 -0.002 0.000 0.954 20 T HN 0.591 nan 8.240 nan 0.000 0.441 21 T N -0.734 113.812 114.554 -0.014 0.000 2.940 21 T HA 0.756 5.106 4.350 0.000 0.000 0.288 21 T C -0.027 174.694 174.700 0.034 0.000 1.033 21 T CA -0.938 61.155 62.100 -0.011 0.000 1.033 21 T CB 1.620 70.487 68.868 -0.002 0.000 1.079 21 T HN 0.758 nan 8.240 nan 0.000 0.496 22 T N -0.907 113.692 114.554 0.075 0.000 3.064 22 T HA 0.668 5.018 4.350 0.000 0.000 0.367 22 T C 0.892 175.659 174.700 0.111 0.000 1.202 22 T CA -0.050 62.108 62.100 0.096 0.000 1.133 22 T CB 0.204 69.147 68.868 0.125 0.000 1.074 22 T HN 1.752 nan 8.240 nan 0.000 0.519 23 G N 2.814 111.662 108.800 0.079 0.000 2.554 23 G HA2 -0.008 3.952 3.960 0.000 0.000 0.253 23 G HA3 -0.008 3.952 3.960 0.000 0.000 0.253 23 G C 0.836 175.784 174.900 0.081 0.000 1.172 23 G CA -0.050 45.095 45.100 0.076 0.000 0.950 23 G HN 1.630 nan 8.290 nan 0.000 0.557 24 A N -0.849 122.030 122.820 0.098 0.000 2.348 24 A HA 0.612 4.932 4.320 0.000 0.000 0.224 24 A C 0.512 178.175 177.584 0.131 0.000 1.227 24 A CA 1.088 53.180 52.037 0.091 0.000 0.885 24 A CB 0.020 19.067 19.000 0.078 0.000 0.933 24 A HN 1.534 nan 8.150 nan 0.000 0.506 25 Y N 0.510 120.819 120.300 0.014 0.000 2.320 25 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 25 Y C -0.121 175.787 175.900 0.013 0.000 1.055 25 Y CA -1.523 56.585 58.100 0.012 0.000 1.143 25 Y CB 0.551 39.018 38.460 0.011 0.000 1.193 25 Y HN 0.136 nan 8.280 nan 0.000 0.477 26 I N 7.875 128.072 120.570 -0.621 0.000 2.293 26 I HA 0.135 4.305 4.170 0.000 0.000 0.299 26 I C 1.216 176.878 176.117 -0.759 0.000 1.153 26 I CA 0.116 61.114 61.300 -0.502 0.000 1.302 26 I CB 0.381 38.190 38.000 -0.318 0.000 1.460 26 I HN 0.919 nan 8.210 nan 0.000 0.552 27 A N 5.606 128.177 122.820 -0.415 0.000 1.892 27 A HA -0.177 4.143 4.320 0.000 0.000 0.218 27 A C 1.156 178.661 177.584 -0.130 0.000 1.188 27 A CA 1.671 53.603 52.037 -0.176 0.000 0.631 27 A CB -0.158 18.850 19.000 0.014 0.000 0.822 27 A HN 0.689 nan 8.150 nan 0.000 0.447 28 N N -1.554 117.079 118.700 -0.112 0.000 2.371 28 N HA 0.260 5.000 4.740 0.000 0.000 0.291 28 N C 0.338 175.801 175.510 -0.077 0.000 1.053 28 N CA -0.382 52.628 53.050 -0.068 0.000 0.870 28 N CB 1.487 39.960 38.487 -0.023 0.000 1.503 28 N HN 0.402 nan 8.380 nan 0.000 0.485 29 R N 1.195 121.653 120.500 -0.070 0.000 2.308 29 R HA 0.168 4.508 4.340 0.000 0.000 0.202 29 R C 0.518 176.797 176.300 -0.036 0.000 0.898 29 R CA 0.400 56.463 56.100 -0.062 0.000 1.046 29 R CB -0.120 30.139 30.300 -0.069 0.000 1.026 29 R HN 0.205 nan 8.270 nan 0.000 0.512 30 V N -1.214 118.686 119.914 -0.023 0.000 2.940 30 V HA 0.313 4.433 4.120 0.000 0.000 0.366 30 V C -0.061 176.034 176.094 0.002 0.000 1.353 30 V CA -0.714 61.580 62.300 -0.010 0.000 1.232 30 V CB 0.229 32.048 31.823 -0.006 0.000 1.278 30 V HN -0.002 nan 8.190 nan 0.000 0.546 31 T N 2.087 116.642 114.554 0.001 0.000 2.903 31 T HA 0.186 4.536 4.350 0.000 0.000 0.314 31 T C -0.177 174.540 174.700 0.027 0.000 1.078 31 T CA 0.908 63.016 62.100 0.014 0.000 1.114 31 T CB 0.860 69.735 68.868 0.011 0.000 0.987 31 T HN 0.687 nan 8.240 nan 0.000 0.548 32 D N 1.025 121.451 120.400 0.043 0.000 2.464 32 D HA 0.242 4.882 4.640 0.000 0.000 0.243 32 D C 0.283 176.629 176.300 0.077 0.000 1.104 32 D CA -0.604 53.435 54.000 0.065 0.000 0.883 32 D CB 0.597 41.445 40.800 0.081 0.000 1.050 32 D HN 0.362 nan 8.370 nan 0.000 0.524 33 K N 2.564 123.007 120.400 0.073 0.000 2.476 33 K HA 0.215 4.535 4.320 0.000 0.000 0.196 33 K C 0.267 176.933 176.600 0.111 0.000 1.025 33 K CA 0.055 56.388 56.287 0.076 0.000 1.138 33 K CB 0.532 33.064 32.500 0.053 0.000 0.860 33 K HN 0.322 nan 8.250 nan 0.000 0.515 34 L N 1.958 123.275 121.223 0.157 0.000 2.283 34 L HA 0.223 4.563 4.340 0.000 0.000 0.281 34 L C -0.419 176.667 176.870 0.360 0.000 1.033 34 L CA -0.384 54.613 54.840 0.261 0.000 0.848 34 L CB 1.189 43.393 42.059 0.241 0.000 1.226 34 L HN -0.034 nan 8.230 nan 0.000 0.429 35 T N 2.458 117.182 114.554 0.283 0.000 2.824 35 T HA 0.358 4.708 4.350 0.000 0.000 0.280 35 T C 0.015 174.642 174.700 -0.122 0.000 0.995 35 T CA -0.609 61.553 62.100 0.103 0.000 1.009 35 T CB 1.972 70.891 68.868 0.087 0.000 0.955 35 T HN 0.383 nan 8.240 nan 0.000 0.452 36 R N 2.449 122.563 120.500 -0.644 0.000 2.221 36 R HA 0.368 4.708 4.340 0.000 0.000 0.327 36 R C 0.874 176.885 176.300 -0.482 0.000 1.033 36 R CA -0.163 55.217 56.100 -1.200 0.000 0.887 36 R CB 0.684 30.054 30.300 -1.550 0.000 1.057 36 R HN 0.613 nan 8.270 nan 0.000 0.455 37 V N 0.538 120.286 119.914 -0.276 0.000 3.621 37 V HA 0.301 4.421 4.120 0.000 0.000 0.263 37 V C 0.098 176.211 176.094 0.032 0.000 1.272 37 V CA 0.340 62.608 62.300 -0.054 0.000 1.080 37 V CB -0.167 31.706 31.823 0.083 0.000 0.816 37 V HN 0.795 nan 8.190 nan 0.000 0.451 38 H N -1.229 117.759 119.070 -0.137 0.000 2.918 38 H HA 0.382 4.939 4.556 0.000 0.000 0.303 38 H C 0.377 175.701 175.328 -0.007 0.000 1.380 38 H CA -0.014 56.007 56.048 -0.045 0.000 1.134 38 H CB 1.367 31.141 29.762 0.019 0.000 1.842 38 H HN -0.120 nan 8.280 nan 0.000 0.533 39 D N 0.579 120.832 120.400 -0.245 0.000 2.106 39 D HA -0.116 4.524 4.640 0.000 0.000 0.191 39 D C 0.148 176.621 176.300 0.289 0.000 0.997 39 D CA 1.583 55.583 54.000 -0.000 0.000 0.834 39 D CB 0.252 41.018 40.800 -0.057 0.000 0.956 39 D HN 0.310 nan 8.370 nan 0.000 0.448 40 K N -0.360 120.253 120.400 0.356 0.000 2.896 40 K HA 0.276 4.596 4.320 0.000 0.000 0.210 40 K C -0.794 176.084 176.600 0.463 0.000 1.116 40 K CA -0.213 56.335 56.287 0.435 0.000 1.050 40 K CB 1.109 33.835 32.500 0.376 0.000 0.812 40 K HN -0.038 nan 8.250 nan 0.000 0.462 41 I N 0.591 121.454 120.570 0.488 0.000 2.468 41 I HA 0.350 4.520 4.170 0.000 0.000 0.285 41 I C -1.018 175.360 176.117 0.436 0.000 1.039 41 I CA -0.414 61.128 61.300 0.404 0.000 1.074 41 I CB 0.837 38.988 38.000 0.252 0.000 1.228 41 I HN 0.024 nan 8.210 nan 0.000 0.436 42 W N 5.406 126.802 121.300 0.160 0.000 3.021 42 W HA 0.796 5.456 4.660 0.000 0.000 0.337 42 W C -0.508 176.080 176.519 0.116 0.000 1.171 42 W CA -0.750 56.680 57.345 0.142 0.000 1.060 42 W CB 1.412 30.939 29.460 0.113 0.000 1.472 42 W HN 0.624 nan 8.180 nan 0.000 0.594 43 C N -0.837 118.665 119.300 0.337 0.000 3.173 43 C HA 0.852 5.312 4.460 0.000 0.000 0.310 43 C C -0.844 174.222 174.990 0.127 0.000 1.306 43 C CA -1.100 57.994 59.018 0.127 0.000 1.426 43 C CB 0.810 28.516 27.740 -0.057 0.000 1.800 43 C HN 0.639 nan 8.230 nan 0.000 0.470 44 C N 2.141 121.464 119.300 0.038 0.000 2.322 44 C HA 0.719 5.179 4.460 0.000 0.000 0.324 44 C C 0.290 175.282 174.990 0.003 0.000 1.284 44 C CA -0.338 58.706 59.018 0.043 0.000 1.606 44 C CB 0.065 27.823 27.740 0.031 0.000 2.251 44 C HN 0.927 nan 8.230 nan 0.000 0.502 45 R N 2.237 122.756 120.500 0.031 0.000 2.294 45 R HA 0.628 4.968 4.340 0.000 0.000 0.319 45 R C -0.149 176.166 176.300 0.025 0.000 0.984 45 R CA 0.112 56.227 56.100 0.025 0.000 0.861 45 R CB 1.574 31.906 30.300 0.053 0.000 1.104 45 R HN 0.888 nan 8.270 nan 0.000 0.451 46 S N 1.129 116.839 115.700 0.018 0.000 2.569 46 S HA 0.898 5.368 4.470 0.000 0.000 0.280 46 S C 0.155 174.770 174.600 0.025 0.000 1.111 46 S CA -0.062 58.151 58.200 0.020 0.000 0.887 46 S CB 2.409 65.617 63.200 0.014 0.000 1.095 46 S HN 0.937 nan 8.310 nan 0.000 0.476 47 G N 1.239 110.055 108.800 0.026 0.000 2.451 47 G HA2 0.052 4.012 3.960 0.000 0.000 0.208 47 G HA3 0.052 4.012 3.960 0.000 0.000 0.208 47 G C -0.090 174.829 174.900 0.032 0.000 1.248 47 G CA -0.282 44.835 45.100 0.029 0.000 0.989 47 G HN 1.923 nan 8.290 nan 0.000 0.559 48 S N 0.740 116.460 115.700 0.034 0.000 2.537 48 S HA 0.495 4.965 4.470 0.000 0.000 0.286 48 S C 1.767 176.389 174.600 0.038 0.000 1.299 48 S CA 0.770 58.991 58.200 0.034 0.000 1.067 48 S CB 0.844 64.064 63.200 0.033 0.000 0.864 48 S HN 2.142 nan 8.310 nan 0.000 0.494 49 A N 5.713 128.554 122.820 0.036 0.000 1.877 49 A HA 0.103 4.423 4.320 0.000 0.000 0.216 49 A C 2.432 180.040 177.584 0.040 0.000 1.186 49 A CA 1.765 53.825 52.037 0.038 0.000 0.620 49 A CB -1.492 17.529 19.000 0.034 0.000 0.822 49 A HN 1.266 nan 8.150 nan 0.000 0.443 50 A N -0.140 122.701 122.820 0.035 0.000 1.902 50 A HA -0.194 4.126 4.320 0.000 0.000 0.217 50 A C 1.796 179.402 177.584 0.038 0.000 1.181 50 A CA 1.995 54.051 52.037 0.032 0.000 0.623 50 A CB -0.594 18.422 19.000 0.026 0.000 0.818 50 A HN 0.470 nan 8.150 nan 0.000 0.443 51 D N -0.415 120.009 120.400 0.041 0.000 2.097 51 D HA -0.115 4.525 4.640 0.000 0.000 0.197 51 D C 2.415 178.756 176.300 0.070 0.000 0.984 51 D CA 2.255 56.284 54.000 0.049 0.000 0.826 51 D CB -0.691 40.137 40.800 0.047 0.000 0.973 51 D HN 0.613 nan 8.370 nan 0.000 0.460 52 T N -1.251 113.347 114.554 0.074 0.000 2.821 52 T HA -0.137 4.213 4.350 0.000 0.000 0.267 52 T C 1.963 176.730 174.700 0.111 0.000 1.046 52 T CA 0.985 63.146 62.100 0.102 0.000 1.139 52 T CB -0.365 68.553 68.868 0.083 0.000 0.871 52 T HN 0.124 nan 8.240 nan 0.000 0.454 53 Q N 1.016 120.862 119.800 0.078 0.000 2.050 53 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 53 Q C 2.840 178.876 176.000 0.060 0.000 0.980 53 Q CA 1.522 57.365 55.803 0.067 0.000 0.840 53 Q CB -0.483 28.283 28.738 0.047 0.000 0.898 53 Q HN 0.727 nan 8.270 nan 0.000 0.424 54 A N 0.580 123.430 122.820 0.050 0.000 1.902 54 A HA -0.189 4.131 4.320 0.000 0.000 0.217 54 A C 2.002 179.611 177.584 0.042 0.000 1.181 54 A CA 1.268 53.325 52.037 0.033 0.000 0.623 54 A CB -0.559 18.456 19.000 0.025 0.000 0.818 54 A HN 0.290 nan 8.150 nan 0.000 0.443 55 I N -0.156 120.461 120.570 0.079 0.000 2.226 55 I HA -0.241 3.929 4.170 0.000 0.000 0.245 55 I C 2.902 179.057 176.117 0.064 0.000 1.100 55 I CA 1.183 62.540 61.300 0.095 0.000 1.374 55 I CB -0.251 37.863 38.000 0.191 0.000 1.057 55 I HN 0.333 nan 8.210 nan 0.000 0.413 56 A N 0.314 123.223 122.820 0.149 0.000 1.858 56 A HA -0.256 4.064 4.320 0.000 0.000 0.216 56 A C 2.002 179.596 177.584 0.017 0.000 1.190 56 A CA 2.217 54.338 52.037 0.140 0.000 0.617 56 A CB -0.833 18.282 19.000 0.192 0.000 0.827 56 A HN 0.354 nan 8.150 nan 0.000 0.443 57 D N -0.026 120.389 120.400 0.024 0.000 2.158 57 D HA -0.145 4.495 4.640 0.000 0.000 0.197 57 D C 1.770 178.069 176.300 -0.001 0.000 0.995 57 D CA 0.993 54.997 54.000 0.005 0.000 0.846 57 D CB -0.229 40.571 40.800 0.000 0.000 0.941 57 D HN 0.369 nan 8.370 nan 0.000 0.456 58 I N 0.254 120.814 120.570 -0.017 0.000 2.286 58 I HA -0.142 4.028 4.170 0.000 0.000 0.245 58 I C 2.391 178.534 176.117 0.043 0.000 1.104 58 I CA 0.548 61.844 61.300 -0.007 0.000 1.397 58 I CB -0.799 37.200 38.000 -0.002 0.000 1.072 58 I HN -0.063 nan 8.210 nan 0.000 0.417 59 V N 0.822 120.680 119.914 -0.095 0.000 2.343 59 V HA -0.304 3.816 4.120 0.000 0.000 0.247 59 V C 2.613 178.655 176.094 -0.087 0.000 1.051 59 V CA 1.930 64.105 62.300 -0.208 0.000 1.036 59 V CB -0.741 30.597 31.823 -0.807 0.000 0.654 59 V HN 0.486 nan 8.190 nan 0.000 0.451 60 Q N -0.683 119.081 119.800 -0.059 0.000 2.084 60 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 60 Q C 2.248 178.256 176.000 0.013 0.000 0.978 60 Q CA 2.445 58.240 55.803 -0.013 0.000 0.844 60 Q CB -0.393 28.338 28.738 -0.011 0.000 0.898 60 Q HN 0.790 nan 8.270 nan 0.000 0.426 61 Y N 0.161 120.410 120.300 -0.084 0.000 2.114 61 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 61 Y C 2.138 177.991 175.900 -0.077 0.000 1.143 61 Y CA 2.196 60.231 58.100 -0.109 0.000 1.135 61 Y CB -0.550 37.794 38.460 -0.193 0.000 0.980 61 Y HN 0.271 nan 8.280 nan 0.000 0.499 62 H N 0.412 119.357 119.070 -0.209 0.000 2.352 62 H HA -0.146 4.410 4.556 0.000 0.000 0.299 62 H C 2.336 177.551 175.328 -0.189 0.000 1.097 62 H CA 2.063 57.950 56.048 -0.267 0.000 1.311 62 H CB -0.356 29.375 29.762 -0.051 0.000 1.377 62 H HN 0.421 nan 8.280 nan 0.000 0.504 63 L N 0.279 121.500 121.223 -0.002 0.000 2.156 63 L HA -0.104 4.236 4.340 0.000 0.000 0.208 63 L C 2.549 179.451 176.870 0.053 0.000 1.095 63 L CA 0.981 55.819 54.840 -0.004 0.000 0.770 63 L CB -0.314 41.710 42.059 -0.059 0.000 0.914 63 L HN 0.279 nan 8.230 nan 0.000 0.439 64 E N 0.744 120.935 120.200 -0.016 0.000 2.106 64 E HA -0.261 4.089 4.350 0.000 0.000 0.192 64 E C 2.202 178.751 176.600 -0.084 0.000 0.984 64 E CA 1.028 57.417 56.400 -0.019 0.000 0.806 64 E CB 0.058 29.719 29.700 -0.065 0.000 0.750 64 E HN 0.286 nan 8.360 nan 0.000 0.458 65 L N 0.157 121.257 121.223 -0.206 0.000 2.131 65 L HA -0.077 4.263 4.340 0.000 0.000 0.206 65 L C 2.140 178.921 176.870 -0.149 0.000 1.087 65 L CA 1.605 56.311 54.840 -0.224 0.000 0.767 65 L CB -0.806 41.035 42.059 -0.364 0.000 0.917 65 L HN 0.266 nan 8.230 nan 0.000 0.441 66 Y N 0.058 120.269 120.300 -0.148 0.000 2.128 66 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 66 Y C 2.352 178.173 175.900 -0.132 0.000 1.154 66 Y CA 2.539 60.597 58.100 -0.071 0.000 1.149 66 Y CB -0.604 37.867 38.460 0.017 0.000 0.976 66 Y HN 0.203 nan 8.280 nan 0.000 0.505 67 T N -0.306 114.329 114.554 0.135 0.000 2.569 67 T HA -0.257 4.093 4.350 0.000 0.000 0.263 67 T C 2.023 176.655 174.700 -0.113 0.000 1.074 67 T CA 2.189 64.339 62.100 0.083 0.000 1.176 67 T CB -0.792 68.187 68.868 0.186 0.000 0.863 67 T HN 0.425 nan 8.240 nan 0.000 0.410 68 S N 1.545 117.172 115.700 -0.122 0.000 2.414 68 S HA -0.301 4.169 4.470 0.000 0.000 0.241 68 S C 2.162 176.601 174.600 -0.268 0.000 1.079 68 S CA 1.928 60.031 58.200 -0.162 0.000 1.087 68 S CB -0.516 62.590 63.200 -0.157 0.000 0.927 68 S HN 0.622 nan 8.310 nan 0.000 0.456 69 Q N -1.201 118.295 119.800 -0.507 0.000 2.134 69 Q HA 0.133 4.473 4.340 0.000 0.000 0.195 69 Q C 0.156 175.704 176.000 -0.754 0.000 0.958 69 Q CA 0.679 56.016 55.803 -0.777 0.000 0.840 69 Q CB 0.096 28.023 28.738 -1.351 0.000 0.918 69 Q HN 0.630 nan 8.270 nan 0.000 0.467 73 T N 3.247 117.925 114.554 0.208 0.000 2.867 73 T HA 0.419 4.769 4.350 0.000 0.000 0.297 73 T C -1.856 172.966 174.700 0.204 0.000 0.989 73 T CA 0.105 62.339 62.100 0.224 0.000 1.159 73 T CB 0.961 69.948 68.868 0.199 0.000 0.928 73 T HN 0.487 nan 8.240 nan 0.000 0.538 74 P HA 0.301 nan 4.420 nan 0.000 0.284 74 P C -0.351 176.825 177.300 -0.207 0.000 1.258 74 P CA -0.698 62.235 63.100 -0.279 0.000 0.824 74 P CB 0.963 32.219 31.700 -0.740 0.000 1.038 75 S N 0.337 115.924 115.700 -0.189 0.000 2.645 75 S HA 0.174 4.644 4.470 0.000 0.000 0.266 75 S C 1.272 175.800 174.600 -0.120 0.000 1.258 75 S CA -0.196 57.941 58.200 -0.106 0.000 0.990 75 S CB -0.191 62.964 63.200 -0.075 0.000 0.967 75 S HN 0.462 nan 8.310 nan 0.000 0.556 76 T N 0.602 115.137 114.554 -0.032 0.000 2.821 76 T HA -0.080 4.270 4.350 0.000 0.000 0.267 76 T C 1.631 176.246 174.700 -0.142 0.000 1.046 76 T CA 1.497 63.607 62.100 0.016 0.000 1.139 76 T CB -0.481 68.487 68.868 0.167 0.000 0.871 76 T HN 0.828 nan 8.240 nan 0.000 0.454 77 E N 0.578 120.671 120.200 -0.178 0.000 2.110 77 E HA -0.167 4.183 4.350 0.000 0.000 0.193 77 E C 1.977 178.340 176.600 -0.395 0.000 0.988 77 E CA 1.281 57.403 56.400 -0.464 0.000 0.804 77 E CB -0.052 29.547 29.700 -0.169 0.000 0.745 77 E HN 0.377 nan 8.360 nan 0.000 0.458 78 T N 0.402 114.790 114.554 -0.277 0.000 2.737 78 T HA -0.078 4.272 4.350 0.000 0.000 0.265 78 T C 1.855 176.394 174.700 -0.268 0.000 1.038 78 T CA 1.298 63.224 62.100 -0.291 0.000 1.144 78 T CB -0.290 68.337 68.868 -0.401 0.000 0.866 78 T HN 0.343 nan 8.240 nan 0.000 0.434 79 A N 1.382 124.065 122.820 -0.228 0.000 1.978 79 A HA 0.077 4.397 4.320 0.000 0.000 0.220 79 A C 2.575 180.178 177.584 0.031 0.000 1.170 79 A CA 1.913 53.888 52.037 -0.104 0.000 0.636 79 A CB -0.983 18.014 19.000 -0.006 0.000 0.810 79 A HN 0.514 nan 8.150 nan 0.000 0.448 80 A N -0.980 121.769 122.820 -0.119 0.000 1.930 80 A HA -0.052 4.268 4.320 0.000 0.000 0.217 80 A C 2.449 179.987 177.584 -0.077 0.000 1.175 80 A CA 1.983 53.946 52.037 -0.123 0.000 0.627 80 A CB -0.878 17.741 19.000 -0.635 0.000 0.815 80 A HN 0.562 nan 8.150 nan 0.000 0.443 81 S N -0.511 115.086 115.700 -0.171 0.000 2.368 81 S HA -0.132 4.338 4.470 0.000 0.000 0.225 81 S C 1.908 176.457 174.600 -0.085 0.000 1.030 81 S CA 1.702 59.822 58.200 -0.134 0.000 0.999 81 S CB -0.461 62.640 63.200 -0.166 0.000 0.844 81 S HN 0.296 nan 8.310 nan 0.000 0.459 82 V N 1.074 120.919 119.914 -0.114 0.000 2.343 82 V HA -0.092 4.028 4.120 0.000 0.000 0.247 82 V C 2.090 178.135 176.094 -0.081 0.000 1.051 82 V CA 1.818 64.027 62.300 -0.152 0.000 1.036 82 V CB -0.898 30.782 31.823 -0.239 0.000 0.654 82 V HN 0.454 nan 8.190 nan 0.000 0.451 83 F N 0.795 120.719 119.950 -0.043 0.000 2.075 83 F HA -0.161 4.366 4.527 0.000 0.000 0.297 83 F C 2.538 178.341 175.800 0.005 0.000 1.113 83 F CA 2.092 60.091 58.000 -0.003 0.000 1.218 83 F CB -0.556 38.443 39.000 -0.001 0.000 0.984 83 F HN 0.015 nan 8.300 nan 0.000 0.472 84 K N 0.665 121.184 120.400 0.198 0.000 2.113 84 K HA -0.252 4.068 4.320 0.000 0.000 0.208 84 K C 1.957 178.617 176.600 0.099 0.000 1.047 84 K CA 1.847 58.198 56.287 0.108 0.000 0.928 84 K CB -0.288 32.222 32.500 0.017 0.000 0.716 84 K HN 0.193 nan 8.250 nan 0.000 0.446 85 E N 0.861 121.094 120.200 0.055 0.000 2.047 85 E HA -0.070 4.280 4.350 0.000 0.000 0.191 85 E C 2.174 178.832 176.600 0.098 0.000 0.987 85 E CA 1.120 57.552 56.400 0.053 0.000 0.799 85 E CB -0.224 29.466 29.700 -0.017 0.000 0.752 85 E HN 0.319 nan 8.360 nan 0.000 0.449 86 L N -0.522 120.749 121.223 0.080 0.000 2.017 86 L HA -0.247 4.093 4.340 0.000 0.000 0.208 86 L C 2.587 179.524 176.870 0.112 0.000 1.073 86 L CA 1.235 56.128 54.840 0.088 0.000 0.745 86 L CB -0.455 41.651 42.059 0.078 0.000 0.894 86 L HN 0.296 nan 8.230 nan 0.000 0.432 87 C N -1.446 117.942 119.300 0.147 0.000 2.425 87 C HA -0.220 4.240 4.460 0.000 0.000 0.277 87 C C 2.725 177.798 174.990 0.139 0.000 1.280 87 C CA 0.618 59.720 59.018 0.140 0.000 1.744 87 C CB -0.777 27.057 27.740 0.157 0.000 1.989 87 C HN 0.533 nan 8.230 nan 0.000 0.491 88 Y N 1.744 122.066 120.300 0.036 0.000 2.206 88 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 88 Y C 2.413 178.324 175.900 0.019 0.000 1.123 88 Y CA 1.892 60.006 58.100 0.023 0.000 1.142 88 Y CB -0.297 38.170 38.460 0.012 0.000 1.006 88 Y HN 0.144 nan 8.280 nan 0.000 0.518 89 E N 0.511 120.783 120.200 0.119 0.000 2.209 89 E HA -0.155 4.195 4.350 0.000 0.000 0.196 89 E C 0.637 177.204 176.600 -0.054 0.000 0.993 89 E CA 1.271 57.680 56.400 0.016 0.000 0.819 89 E CB -0.185 29.572 29.700 0.094 0.000 0.745 89 E HN 0.455 nan 8.360 nan 0.000 0.477 90 N N -0.189 118.494 118.700 -0.027 0.000 2.282 90 N HA 0.014 4.754 4.740 0.000 0.000 0.240 90 N C 0.616 176.104 175.510 -0.036 0.000 1.182 90 N CA 0.081 53.115 53.050 -0.025 0.000 0.874 90 N CB 0.578 39.071 38.487 0.010 0.000 1.126 90 N HN 0.243 nan 8.380 nan 0.000 0.516 91 K N -0.198 120.154 120.400 -0.081 0.000 2.127 91 K HA -0.123 4.197 4.320 0.000 0.000 0.208 91 K C 0.353 176.926 176.600 -0.045 0.000 1.047 91 K CA 1.031 57.279 56.287 -0.065 0.000 0.927 91 K CB 0.017 32.441 32.500 -0.126 0.000 0.716 91 K HN -0.032 nan 8.250 nan 0.000 0.450 95 L N 0.686 121.915 121.223 0.011 0.000 2.401 95 L HA 0.579 4.919 4.340 0.000 0.000 0.266 95 L C -0.480 176.406 176.870 0.025 0.000 0.991 95 L CA -0.348 54.507 54.840 0.024 0.000 0.818 95 L CB 2.581 44.662 42.059 0.036 0.000 1.321 95 L HN -0.153 nan 8.230 nan 0.000 0.413 96 T N 2.046 116.619 114.554 0.031 0.000 3.226 96 T HA 0.628 4.978 4.350 0.000 0.000 0.378 96 T C -0.590 174.132 174.700 0.037 0.000 1.380 96 T CA -0.404 61.714 62.100 0.030 0.000 1.396 96 T CB 0.961 69.844 68.868 0.025 0.000 1.044 96 T HN 0.594 nan 8.240 nan 0.000 0.586 97 A N 1.438 124.284 122.820 0.044 0.000 2.381 97 A HA 0.858 5.178 4.320 0.000 0.000 0.299 97 A C 0.068 177.677 177.584 0.041 0.000 1.049 97 A CA -0.885 51.181 52.037 0.049 0.000 0.715 97 A CB 1.444 20.487 19.000 0.071 0.000 1.222 97 A HN 0.699 nan 8.150 nan 0.000 0.428 98 G N 2.137 110.952 108.800 0.026 0.000 2.533 98 G HA2 0.560 4.520 3.960 0.000 0.000 0.310 98 G HA3 0.560 4.520 3.960 0.000 0.000 0.310 98 G C -0.741 174.151 174.900 -0.014 0.000 1.266 98 G CA -0.240 44.870 45.100 0.015 0.000 0.967 98 G HN 0.490 nan 8.290 nan 0.000 0.493 99 I N 2.881 123.423 120.570 -0.047 0.000 2.474 99 I HA 0.448 4.618 4.170 0.000 0.000 0.294 99 I C -0.271 175.761 176.117 -0.142 0.000 1.005 99 I CA -1.035 60.177 61.300 -0.146 0.000 1.113 99 I CB 1.974 39.778 38.000 -0.326 0.000 1.289 99 I HN 0.307 nan 8.210 nan 0.000 0.436 100 I N 5.942 126.435 120.570 -0.129 0.000 2.362 100 I HA 0.347 4.517 4.170 0.000 0.000 0.289 100 I C -0.434 175.635 176.117 -0.080 0.000 0.994 100 I CA -0.747 60.513 61.300 -0.066 0.000 1.158 100 I CB 1.924 39.913 38.000 -0.019 0.000 1.315 100 I HN 0.131 nan 8.210 nan 0.000 0.451 101 V N 5.999 125.899 119.914 -0.022 0.000 2.370 101 V HA 0.743 4.863 4.120 0.000 0.000 0.283 101 V C 0.151 176.353 176.094 0.181 0.000 1.023 101 V CA -0.444 61.885 62.300 0.047 0.000 0.857 101 V CB 1.326 33.182 31.823 0.055 0.000 0.985 101 V HN 0.809 nan 8.190 nan 0.000 0.443 102 A N 3.635 126.572 122.820 0.195 0.000 2.393 102 A HA 0.989 5.309 4.320 0.000 0.000 0.306 102 A C -0.069 177.666 177.584 0.252 0.000 1.050 102 A CA -0.107 52.053 52.037 0.206 0.000 0.724 102 A CB 1.957 21.056 19.000 0.164 0.000 1.248 102 A HN 1.174 nan 8.150 nan 0.000 0.424 103 G N -0.359 108.582 108.800 0.235 0.000 2.690 103 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 103 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 103 G C -1.931 173.098 174.900 0.217 0.000 1.399 103 G CA -0.464 44.787 45.100 0.252 0.000 0.890 103 G HN 1.008 nan 8.290 nan 0.000 0.485 104 Y N 1.267 121.644 120.300 0.128 0.000 2.331 104 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 104 Y C 0.174 176.121 175.900 0.079 0.000 0.976 104 Y CA -0.396 57.749 58.100 0.076 0.000 1.137 104 Y CB 2.056 40.547 38.460 0.052 0.000 1.172 104 Y HN 0.706 nan 8.280 nan 0.000 0.478 105 D N 1.560 121.514 120.400 -0.743 0.000 3.305 105 D HA 0.123 4.763 4.640 0.000 0.000 0.221 105 D C 0.424 176.190 176.300 -0.891 0.000 1.187 105 D CA 0.755 54.437 54.000 -0.531 0.000 1.276 105 D CB 0.331 40.981 40.800 -0.251 0.000 0.924 105 D HN 0.664 nan 8.370 nan 0.000 0.189 106 N N 0.471 119.092 118.700 -0.132 0.000 2.696 106 N HA -0.382 4.358 4.740 0.000 0.000 0.241 106 N C 0.734 176.153 175.510 -0.152 0.000 1.107 106 N CA 1.756 54.741 53.050 -0.109 0.000 0.932 106 N CB -0.527 37.916 38.487 -0.073 0.000 1.163 106 N HN 0.601 nan 8.380 nan 0.000 0.595 107 K N -1.407 118.824 120.400 -0.281 0.000 3.807 107 K HA -0.234 4.086 4.320 0.000 0.000 0.199 107 K C 0.350 176.801 176.600 -0.248 0.000 0.845 107 K CA 2.013 58.127 56.287 -0.289 0.000 0.580 107 K CB -1.641 30.799 32.500 -0.101 0.000 0.757 107 K HN 0.333 nan 8.250 nan 0.000 0.744 108 G N 1.442 110.195 108.800 -0.079 0.000 2.379 108 G HA2 0.584 4.544 3.960 0.000 0.000 0.327 108 G HA3 0.584 4.544 3.960 0.000 0.000 0.327 108 G C -1.347 173.552 174.900 -0.002 0.000 1.145 108 G CA -0.321 44.779 45.100 -0.000 0.000 0.905 108 G HN 0.435 nan 8.290 nan 0.000 0.466 109 E N 0.232 120.450 120.200 0.029 0.000 2.314 109 E HA 0.520 4.870 4.350 0.000 0.000 0.272 109 E C -1.376 175.213 176.600 -0.018 0.000 0.884 109 E CA -0.743 55.644 56.400 -0.021 0.000 0.753 109 E CB 3.193 32.916 29.700 0.039 0.000 1.213 109 E HN 0.260 nan 8.360 nan 0.000 0.432 110 V N 2.937 122.735 119.914 -0.194 0.000 2.577 110 V HA 0.398 4.518 4.120 0.000 0.000 0.303 110 V C -1.523 174.341 176.094 -0.384 0.000 1.042 110 V CA -0.781 61.433 62.300 -0.143 0.000 0.872 110 V CB 1.030 32.816 31.823 -0.061 0.000 0.998 110 V HN 0.577 nan 8.190 nan 0.000 0.423 111 Y N 1.620 121.922 120.300 0.004 0.000 2.409 111 Y HA 0.655 5.205 4.550 0.000 0.000 0.343 111 Y C 0.414 176.302 175.900 -0.019 0.000 0.973 111 Y CA -0.584 57.513 58.100 -0.005 0.000 1.064 111 Y CB 2.383 40.840 38.460 -0.006 0.000 1.207 111 Y HN 0.523 nan 8.280 nan 0.000 0.452 112 T N 4.555 119.186 114.554 0.129 0.000 2.807 112 T HA 0.678 5.028 4.350 0.000 0.000 0.279 112 T C -0.934 173.838 174.700 0.121 0.000 0.993 112 T CA -0.499 61.651 62.100 0.082 0.000 0.970 112 T CB 0.242 69.134 68.868 0.040 0.000 0.950 112 T HN 0.500 nan 8.240 nan 0.000 0.441 113 I N 8.431 129.040 120.570 0.064 0.000 2.428 113 I HA 0.347 4.517 4.170 0.000 0.000 0.279 113 I C -2.008 174.155 176.117 0.076 0.000 1.040 113 I CA -2.121 59.223 61.300 0.074 0.000 1.171 113 I CB 1.826 39.847 38.000 0.036 0.000 1.312 113 I HN 0.441 nan 8.210 nan 0.000 0.470 114 P HA 0.135 nan 4.420 nan 0.000 0.277 114 P C 0.891 178.240 177.300 0.082 0.000 1.271 114 P CA -0.537 62.618 63.100 0.091 0.000 0.795 114 P CB 1.368 33.132 31.700 0.107 0.000 1.101 115 L N 0.871 122.130 121.223 0.061 0.000 2.089 115 L HA -0.158 4.182 4.340 0.000 0.000 0.213 115 L C 2.728 179.637 176.870 0.064 0.000 1.079 115 L CA 2.593 57.465 54.840 0.053 0.000 0.758 115 L CB -2.101 39.979 42.059 0.035 0.000 0.891 115 L HN 0.611 nan 8.230 nan 0.000 0.433 116 G N -1.962 106.886 108.800 0.081 0.000 2.448 116 G HA2 0.098 4.058 3.960 0.000 0.000 0.219 116 G HA3 0.098 4.058 3.960 0.000 0.000 0.219 116 G C 1.253 176.240 174.900 0.144 0.000 1.127 116 G CA 0.866 46.024 45.100 0.096 0.000 0.766 116 G HN 0.719 nan 8.290 nan 0.000 0.552 117 G N -0.943 107.950 108.800 0.154 0.000 2.148 117 G HA2 -0.099 3.861 3.960 0.000 0.000 0.203 117 G HA3 -0.099 3.861 3.960 0.000 0.000 0.203 117 G C 0.478 175.477 174.900 0.163 0.000 0.993 117 G CA 0.691 45.910 45.100 0.199 0.000 0.661 117 G HN 1.427 nan 8.290 nan 0.000 0.518 118 S N -0.829 114.936 115.700 0.109 0.000 2.632 118 S HA 0.806 5.276 4.470 0.000 0.000 0.267 118 S C 0.201 174.723 174.600 -0.130 0.000 1.276 118 S CA -0.078 58.105 58.200 -0.028 0.000 0.998 118 S CB 2.451 65.662 63.200 0.018 0.000 0.953 118 S HN 1.373 nan 8.310 nan 0.000 0.547 119 V N 1.155 120.869 119.914 -0.333 0.000 2.628 119 V HA 0.581 4.701 4.120 0.000 0.000 0.306 119 V C -0.750 175.015 176.094 -0.548 0.000 1.045 119 V CA -0.723 61.421 62.300 -0.260 0.000 0.905 119 V CB 1.272 33.035 31.823 -0.099 0.000 0.997 119 V HN 0.971 nan 8.190 nan 0.000 0.436 120 H N 2.586 121.706 119.070 0.083 0.000 2.840 120 H HA 0.441 4.997 4.556 0.000 0.000 0.340 120 H C -0.883 174.444 175.328 -0.001 0.000 1.004 120 H CA -0.683 55.386 56.048 0.035 0.000 1.288 120 H CB 2.552 32.309 29.762 -0.007 0.000 1.607 120 H HN 0.695 nan 8.280 nan 0.000 0.522 121 K N 4.520 124.936 120.400 0.026 0.000 2.211 121 K HA 0.585 4.905 4.320 0.000 0.000 0.275 121 K C -1.074 175.421 176.600 -0.175 0.000 1.024 121 K CA -0.353 55.783 56.287 -0.252 0.000 0.887 121 K CB 0.644 32.969 32.500 -0.290 0.000 1.084 121 K HN 0.481 nan 8.250 nan 0.000 0.463 122 L N 4.068 125.157 121.223 -0.224 0.000 2.491 122 L HA 0.391 4.731 4.340 0.000 0.000 0.254 122 L C -2.100 174.684 176.870 -0.143 0.000 1.048 122 L CA -2.148 52.592 54.840 -0.167 0.000 0.855 122 L CB 1.962 43.894 42.059 -0.212 0.000 1.466 122 L HN 0.436 nan 8.230 nan 0.000 0.409 123 P HA -0.067 nan 4.420 nan 0.000 0.219 123 P C -1.218 176.070 177.300 -0.021 0.000 1.150 123 P CA 1.249 64.367 63.100 0.030 0.000 0.814 123 P CB 0.107 31.908 31.700 0.168 0.000 0.787 124 Y N -3.967 116.116 120.300 -0.361 0.000 2.662 124 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 124 Y C -2.111 173.651 175.900 -0.231 0.000 1.185 124 Y CA -1.893 56.018 58.100 -0.315 0.000 1.074 124 Y CB 0.495 38.627 38.460 -0.547 0.000 1.330 124 Y HN -0.137 nan 8.280 nan 0.000 0.458 125 A N 3.445 126.098 122.820 -0.279 0.000 2.517 125 A HA 0.759 5.079 4.320 0.000 0.000 0.297 125 A C -1.665 175.827 177.584 -0.152 0.000 1.050 125 A CA -0.550 51.279 52.037 -0.347 0.000 0.694 125 A CB 1.378 20.251 19.000 -0.213 0.000 1.277 125 A HN 1.282 nan 8.150 nan 0.000 0.400 126 I N -1.088 119.359 120.570 -0.205 0.000 2.693 126 I HA 0.989 5.159 4.170 0.000 0.000 0.303 126 I C -0.105 175.945 176.117 -0.111 0.000 1.025 126 I CA -1.045 60.173 61.300 -0.136 0.000 1.086 126 I CB 1.074 38.960 38.000 -0.190 0.000 1.268 126 I HN 1.416 nan 8.210 nan 0.000 0.440 127 A N 2.272 125.059 122.820 -0.055 0.000 2.601 127 A HA 0.920 5.240 4.320 0.000 0.000 0.291 127 A C -0.273 177.309 177.584 -0.003 0.000 1.075 127 A CA -0.087 51.941 52.037 -0.014 0.000 0.671 127 A CB 0.905 19.899 19.000 -0.010 0.000 1.277 127 A HN 2.507 nan 8.150 nan 0.000 0.417 128 G N -0.705 108.100 108.800 0.008 0.000 2.555 128 G HA2 0.353 4.313 3.960 0.000 0.000 0.686 128 G HA3 0.353 4.313 3.960 0.000 0.000 0.686 128 G C 0.791 175.690 174.900 -0.003 0.000 1.275 128 G CA 0.389 45.493 45.100 0.008 0.000 0.871 128 G HN 2.234 nan 8.290 nan 0.000 0.603 129 S N -0.694 115.007 115.700 0.000 0.000 2.365 129 S HA -0.022 4.448 4.470 0.000 0.000 0.225 129 S C 2.560 177.116 174.600 -0.074 0.000 1.039 129 S CA 2.326 60.512 58.200 -0.022 0.000 1.033 129 S CB -0.701 62.515 63.200 0.028 0.000 0.887 129 S HN 2.253 nan 8.310 nan 0.000 0.447 130 G N 1.356 110.171 108.800 0.024 0.000 2.679 130 G HA2 -0.034 3.926 3.960 0.000 0.000 0.212 130 G HA3 -0.034 3.926 3.960 0.000 0.000 0.212 130 G C 1.565 176.480 174.900 0.024 0.000 1.137 130 G CA 0.856 46.018 45.100 0.104 0.000 0.787 130 G HN 0.764 nan 8.290 nan 0.000 0.534 131 S N 1.122 116.810 115.700 -0.021 0.000 2.419 131 S HA -0.186 4.284 4.470 0.000 0.000 0.233 131 S C 2.421 177.070 174.600 0.081 0.000 1.016 131 S CA 2.035 60.233 58.200 -0.003 0.000 0.974 131 S CB -0.891 62.304 63.200 -0.007 0.000 0.786 131 S HN 0.461 nan 8.310 nan 0.000 0.492 132 T N -0.978 113.553 114.554 -0.037 0.000 2.833 132 T HA 0.010 4.360 4.350 0.000 0.000 0.269 132 T C 1.291 176.000 174.700 0.014 0.000 1.054 132 T CA 0.839 62.936 62.100 -0.006 0.000 1.135 132 T CB -0.824 67.809 68.868 -0.391 0.000 0.869 132 T HN 0.388 nan 8.240 nan 0.000 0.466 133 F N 1.904 121.968 119.950 0.191 0.000 2.661 133 F HA 0.318 4.845 4.527 0.000 0.000 0.298 133 F C 1.555 177.458 175.800 0.172 0.000 1.137 133 F CA -0.804 57.281 58.000 0.140 0.000 1.454 133 F CB -0.558 38.542 39.000 0.166 0.000 1.103 133 F HN 0.318 nan 8.300 nan 0.000 0.577 134 I N -5.331 115.426 120.570 0.311 0.000 3.856 134 I HA 0.222 4.392 4.170 0.000 0.000 0.330 134 I C 1.050 177.299 176.117 0.219 0.000 1.546 134 I CA -0.346 61.107 61.300 0.255 0.000 1.132 134 I CB -1.103 36.989 38.000 0.154 0.000 1.157 134 I HN -0.119 nan 8.210 nan 0.000 0.440 135 Y N 2.223 122.619 120.300 0.161 0.000 2.163 135 Y HA -0.001 4.549 4.550 0.000 0.000 0.288 135 Y C 2.599 178.607 175.900 0.180 0.000 1.136 135 Y CA 2.214 60.400 58.100 0.144 0.000 1.147 135 Y CB -0.385 38.116 38.460 0.069 0.000 0.987 135 Y HN 0.359 nan 8.280 nan 0.000 0.509 136 G N -1.664 107.332 108.800 0.327 0.000 2.408 136 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 136 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 136 G C 1.505 176.552 174.900 0.245 0.000 1.150 136 G CA 0.905 46.152 45.100 0.245 0.000 0.776 136 G HN 0.476 nan 8.290 nan 0.000 0.542 137 Y N 0.894 121.296 120.300 0.170 0.000 2.133 137 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 137 Y C 2.911 178.939 175.900 0.213 0.000 1.134 137 Y CA 1.666 59.867 58.100 0.168 0.000 1.133 137 Y CB -0.543 38.012 38.460 0.158 0.000 0.987 137 Y HN 0.228 nan 8.280 nan 0.000 0.502 138 C N 0.310 119.837 119.300 0.380 0.000 2.429 138 C HA -0.180 4.280 4.460 0.000 0.000 0.277 138 C C 2.457 177.617 174.990 0.282 0.000 1.262 138 C CA 1.571 60.840 59.018 0.419 0.000 1.733 138 C CB -1.269 26.727 27.740 0.426 0.000 2.010 138 C HN 0.710 nan 8.230 nan 0.000 0.483 139 D N 0.445 121.000 120.400 0.257 0.000 2.178 139 D HA -0.113 4.527 4.640 0.000 0.000 0.201 139 D C 2.124 178.485 176.300 0.102 0.000 0.980 139 D CA 1.095 55.231 54.000 0.226 0.000 0.842 139 D CB 0.002 40.928 40.800 0.210 0.000 0.948 139 D HN 0.309 nan 8.370 nan 0.000 0.472 140 K N -0.315 120.100 120.400 0.026 0.000 2.400 140 K HA 0.091 4.411 4.320 0.000 0.000 0.194 140 K C 0.801 177.302 176.600 -0.164 0.000 1.033 140 K CA 0.376 56.627 56.287 -0.061 0.000 1.021 140 K CB 0.196 32.658 32.500 -0.064 0.000 0.808 140 K HN 0.194 nan 8.250 nan 0.000 0.505 141 N N -0.498 118.074 118.700 -0.213 0.000 2.257 141 N HA 0.040 4.780 4.740 0.000 0.000 0.200 141 N C -0.086 175.113 175.510 -0.518 0.000 1.163 141 N CA -0.271 52.598 53.050 -0.301 0.000 0.891 141 N CB 0.251 38.552 38.487 -0.310 0.000 1.067 141 N HN -0.001 nan 8.380 nan 0.000 0.497 142 F N 2.162 121.652 119.950 -0.767 0.000 2.459 142 F HA 0.352 4.879 4.527 0.000 0.000 0.346 142 F C 0.184 175.632 175.800 -0.587 0.000 1.128 142 F CA -0.144 57.170 58.000 -1.143 0.000 1.268 142 F CB 0.495 38.774 39.000 -1.201 0.000 1.161 142 F HN -0.213 nan 8.300 nan 0.000 0.583 143 R N 3.747 123.220 120.500 -1.711 0.000 2.668 143 R HA 0.221 4.561 4.340 0.000 0.000 0.272 143 R C -1.156 174.283 176.300 -1.435 0.000 1.019 143 R CA -1.009 54.380 56.100 -1.185 0.000 0.894 143 R CB 2.036 31.956 30.300 -0.633 0.000 1.228 143 R HN 0.688 nan 8.270 nan 0.000 0.460 144 E N 0.990 120.704 120.200 -0.810 0.000 2.366 144 E HA 0.073 4.423 4.350 0.000 0.000 0.266 144 E C -0.508 175.968 176.600 -0.207 0.000 1.051 144 E CA -0.010 56.159 56.400 -0.385 0.000 0.884 144 E CB 0.461 30.096 29.700 -0.108 0.000 1.006 144 E HN 0.529 nan 8.360 nan 0.000 0.417 145 N N 1.580 120.252 118.700 -0.046 0.000 2.725 145 N HA -0.221 4.519 4.740 0.000 0.000 0.251 145 N C -0.663 174.860 175.510 0.021 0.000 1.031 145 N CA 0.032 53.096 53.050 0.024 0.000 0.720 145 N CB -0.892 37.594 38.487 -0.002 0.000 0.930 145 N HN 0.379 nan 8.380 nan 0.000 0.543 146 M N -0.034 119.575 119.600 0.015 0.000 2.114 146 M HA 0.198 4.678 4.480 0.000 0.000 0.293 146 M C 1.230 177.586 176.300 0.094 0.000 1.201 146 M CA -0.207 55.074 55.300 -0.031 0.000 1.107 146 M CB 0.533 33.053 32.600 -0.133 0.000 1.405 146 M HN 0.284 nan 8.290 nan 0.000 0.486 147 S N -0.342 115.359 115.700 0.002 0.000 2.693 147 S HA 0.243 4.713 4.470 0.000 0.000 0.276 147 S C 0.721 175.188 174.600 -0.221 0.000 1.192 147 S CA -0.845 57.372 58.200 0.028 0.000 0.994 147 S CB 1.303 64.503 63.200 -0.000 0.000 1.012 147 S HN 0.803 nan 8.310 nan 0.000 0.550 148 K N 0.800 121.063 120.400 -0.229 0.000 2.113 148 K HA -0.243 4.077 4.320 0.000 0.000 0.208 148 K C 1.608 178.014 176.600 -0.324 0.000 1.047 148 K CA 2.170 58.154 56.287 -0.504 0.000 0.928 148 K CB -0.349 32.071 32.500 -0.134 0.000 0.716 148 K HN 0.784 nan 8.250 nan 0.000 0.446 149 E N 0.532 120.634 120.200 -0.164 0.000 2.046 149 E HA -0.141 4.209 4.350 0.000 0.000 0.190 149 E C 1.934 178.478 176.600 -0.094 0.000 0.982 149 E CA 1.438 57.776 56.400 -0.103 0.000 0.800 149 E CB -0.007 29.659 29.700 -0.056 0.000 0.756 149 E HN 0.409 nan 8.360 nan 0.000 0.449 150 E N 0.267 120.405 120.200 -0.104 0.000 2.160 150 E HA -0.161 4.189 4.350 0.000 0.000 0.195 150 E C 1.913 178.477 176.600 -0.060 0.000 0.991 150 E CA 1.474 57.824 56.400 -0.083 0.000 0.810 150 E CB -0.097 29.541 29.700 -0.105 0.000 0.742 150 E HN 0.200 nan 8.360 nan 0.000 0.466 151 T N 0.495 114.962 114.554 -0.146 0.000 2.851 151 T HA -0.061 4.289 4.350 0.000 0.000 0.262 151 T C 2.069 176.758 174.700 -0.018 0.000 1.043 151 T CA 0.592 62.638 62.100 -0.089 0.000 1.140 151 T CB -0.041 68.609 68.868 -0.364 0.000 0.872 151 T HN -0.029 nan 8.240 nan 0.000 0.446 152 V N 2.116 121.967 119.914 -0.105 0.000 2.594 152 V HA -0.145 3.975 4.120 0.000 0.000 0.253 152 V C 2.105 178.218 176.094 0.033 0.000 1.069 152 V CA 1.591 63.862 62.300 -0.048 0.000 1.082 152 V CB -0.495 31.285 31.823 -0.071 0.000 0.680 152 V HN 0.409 nan 8.190 nan 0.000 0.469 153 D N -0.888 119.556 120.400 0.073 0.000 2.162 153 D HA -0.081 4.559 4.640 0.000 0.000 0.205 153 D C 1.799 178.266 176.300 0.278 0.000 0.964 153 D CA 0.740 54.848 54.000 0.179 0.000 0.847 153 D CB -0.206 40.663 40.800 0.115 0.000 0.988 153 D HN 0.415 nan 8.370 nan 0.000 0.480 154 F N 1.666 121.644 119.950 0.047 0.000 2.095 154 F HA -0.136 4.391 4.527 0.000 0.000 0.298 154 F C 2.030 177.918 175.800 0.146 0.000 1.104 154 F CA 1.186 59.232 58.000 0.077 0.000 1.232 154 F CB -0.473 38.536 39.000 0.015 0.000 0.987 154 F HN -0.125 nan 8.300 nan 0.000 0.475 155 I N 0.183 120.724 120.570 -0.047 0.000 2.252 155 I HA -0.290 3.880 4.170 0.000 0.000 0.245 155 I C 2.535 178.594 176.117 -0.097 0.000 1.102 155 I CA 1.603 62.804 61.300 -0.165 0.000 1.385 155 I CB -0.544 37.429 38.000 -0.045 0.000 1.064 155 I HN 0.102 nan 8.210 nan 0.000 0.414 156 K N 0.157 120.553 120.400 -0.006 0.000 2.097 156 K HA -0.234 4.086 4.320 0.000 0.000 0.206 156 K C 2.075 178.615 176.600 -0.100 0.000 1.049 156 K CA 1.679 57.941 56.287 -0.042 0.000 0.933 156 K CB -0.034 32.452 32.500 -0.023 0.000 0.717 156 K HN 0.335 nan 8.250 nan 0.000 0.442 157 H N -0.636 118.385 119.070 -0.081 0.000 2.284 157 H HA 0.043 4.599 4.556 0.000 0.000 0.304 157 H C 2.282 177.454 175.328 -0.260 0.000 1.069 157 H CA 1.780 57.760 56.048 -0.113 0.000 1.327 157 H CB -0.309 29.480 29.762 0.044 0.000 1.387 157 H HN 0.094 nan 8.280 nan 0.000 0.498 158 S N 0.309 115.928 115.700 -0.136 0.000 2.372 158 S HA -0.171 4.299 4.470 0.000 0.000 0.227 158 S C 2.194 176.685 174.600 -0.181 0.000 1.044 158 S CA 1.393 59.446 58.200 -0.247 0.000 1.050 158 S CB -0.404 62.592 63.200 -0.340 0.000 0.901 158 S HN 0.254 nan 8.310 nan 0.000 0.447 159 L N 1.479 122.612 121.223 -0.150 0.000 2.156 159 L HA -0.063 4.277 4.340 0.000 0.000 0.208 159 L C 2.714 179.518 176.870 -0.109 0.000 1.095 159 L CA 1.252 56.031 54.840 -0.101 0.000 0.770 159 L CB -0.768 41.240 42.059 -0.085 0.000 0.914 159 L HN 0.450 nan 8.230 nan 0.000 0.439 160 S N -0.986 114.622 115.700 -0.154 0.000 2.399 160 S HA -0.194 4.276 4.470 0.000 0.000 0.231 160 S C 1.945 176.431 174.600 -0.191 0.000 1.022 160 S CA 0.700 58.794 58.200 -0.177 0.000 0.983 160 S CB -0.171 62.895 63.200 -0.224 0.000 0.803 160 S HN 0.379 nan 8.310 nan 0.000 0.480 161 Q N 1.381 121.069 119.800 -0.187 0.000 2.049 161 Q HA 0.158 4.498 4.340 0.000 0.000 0.198 161 Q C 2.726 178.717 176.000 -0.015 0.000 0.971 161 Q CA 1.597 57.311 55.803 -0.147 0.000 0.833 161 Q CB -1.068 27.591 28.738 -0.132 0.000 0.896 161 Q HN 0.690 nan 8.270 nan 0.000 0.434 162 A N 1.199 124.054 122.820 0.057 0.000 1.892 162 A HA -0.195 4.125 4.320 0.000 0.000 0.218 162 A C 2.157 179.817 177.584 0.126 0.000 1.188 162 A CA 1.457 53.610 52.037 0.193 0.000 0.631 162 A CB -0.856 18.219 19.000 0.124 0.000 0.822 162 A HN 0.355 nan 8.150 nan 0.000 0.447 163 I N -0.676 119.893 120.570 -0.002 0.000 2.361 163 I HA -0.267 3.903 4.170 0.000 0.000 0.251 163 I C 2.524 178.568 176.117 -0.121 0.000 1.133 163 I CA 1.817 63.092 61.300 -0.041 0.000 1.413 163 I CB -0.264 37.689 38.000 -0.077 0.000 1.073 163 I HN 0.461 nan 8.210 nan 0.000 0.424 164 K N 0.752 121.000 120.400 -0.253 0.000 2.002 164 K HA -0.205 4.115 4.320 0.000 0.000 0.209 164 K C 1.978 178.236 176.600 -0.571 0.000 1.048 164 K CA 1.941 57.916 56.287 -0.522 0.000 0.930 164 K CB -0.222 31.771 32.500 -0.844 0.000 0.714 164 K HN 0.278 nan 8.250 nan 0.000 0.438 165 W N 0.785 121.969 121.300 -0.193 0.000 2.525 165 W HA 0.042 4.702 4.660 0.000 0.000 0.288 165 W C 0.439 176.752 176.519 -0.344 0.000 1.200 165 W CA -0.443 56.653 57.345 -0.416 0.000 1.349 165 W CB -0.092 28.860 29.460 -0.847 0.000 1.102 165 W HN 0.106 nan 8.180 nan 0.000 0.558 166 D N -0.178 120.331 120.400 0.181 0.000 2.325 166 D HA 0.179 4.819 4.640 0.000 0.000 0.251 166 D C 1.415 177.811 176.300 0.160 0.000 1.196 166 D CA 0.286 54.501 54.000 0.358 0.000 0.866 166 D CB 1.377 42.509 40.800 0.553 0.000 1.101 166 D HN 0.075 nan 8.370 nan 0.000 0.476 167 G N 2.170 111.047 108.800 0.128 0.000 2.598 167 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 167 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 167 G C 1.111 176.047 174.900 0.060 0.000 1.131 167 G CA 0.049 45.190 45.100 0.067 0.000 0.785 167 G HN 0.486 nan 8.290 nan 0.000 0.539 168 S N 0.165 115.918 115.700 0.089 0.000 2.631 168 S HA 0.301 4.771 4.470 0.000 0.000 0.217 168 S C 0.593 175.222 174.600 0.048 0.000 0.958 168 S CA -0.201 58.037 58.200 0.062 0.000 0.920 168 S CB 0.248 63.491 63.200 0.072 0.000 0.776 168 S HN 0.230 nan 8.310 nan 0.000 0.517 169 S N -0.060 115.669 115.700 0.049 0.000 2.632 169 S HA 0.910 5.380 4.470 0.000 0.000 0.289 169 S C 0.202 174.801 174.600 -0.001 0.000 1.115 169 S CA -0.447 57.771 58.200 0.029 0.000 0.889 169 S CB 2.153 65.385 63.200 0.052 0.000 1.116 169 S HN 0.530 nan 8.310 nan 0.000 0.486 170 G N -0.732 108.057 108.800 -0.017 0.000 2.352 170 G HA2 0.545 4.505 3.960 0.000 0.000 0.283 170 G HA3 0.545 4.505 3.960 0.000 0.000 0.283 170 G C -0.011 174.866 174.900 -0.039 0.000 1.308 170 G CA 0.247 45.325 45.100 -0.038 0.000 0.892 170 G HN 1.843 nan 8.290 nan 0.000 0.504 171 G N -1.933 106.839 108.800 -0.047 0.000 2.520 171 G HA2 0.326 4.286 3.960 0.000 0.000 0.248 171 G HA3 0.326 4.286 3.960 0.000 0.000 0.248 171 G C 0.634 175.508 174.900 -0.043 0.000 1.161 171 G CA 1.467 46.541 45.100 -0.043 0.000 0.946 171 G HN 2.391 nan 8.290 nan 0.000 0.565 172 V N -1.014 118.880 119.914 -0.035 0.000 2.834 172 V HA 0.825 4.945 4.120 0.000 0.000 0.313 172 V C 0.738 176.812 176.094 -0.033 0.000 1.060 172 V CA -1.150 61.129 62.300 -0.035 0.000 0.989 172 V CB 1.708 33.515 31.823 -0.027 0.000 1.041 172 V HN 0.881 nan 8.190 nan 0.000 0.459 173 I N 3.035 123.581 120.570 -0.039 0.000 2.315 173 I HA 0.511 4.681 4.170 0.000 0.000 0.291 173 I C 0.390 176.489 176.117 -0.029 0.000 1.006 173 I CA -0.325 60.952 61.300 -0.038 0.000 1.265 173 I CB 1.108 39.075 38.000 -0.054 0.000 1.387 173 I HN 0.657 nan 8.210 nan 0.000 0.475 174 R N 6.713 127.202 120.500 -0.018 0.000 2.532 174 R HA 0.766 5.106 4.340 0.000 0.000 0.295 174 R C -0.858 175.429 176.300 -0.021 0.000 0.968 174 R CA -0.715 55.377 56.100 -0.013 0.000 0.916 174 R CB 2.312 32.616 30.300 0.007 0.000 1.124 174 R HN 0.540 nan 8.270 nan 0.000 0.463 175 M N 1.249 120.827 119.600 -0.037 0.000 2.619 175 M HA 0.502 4.982 4.480 0.000 0.000 0.297 175 M C -1.350 174.886 176.300 -0.106 0.000 1.229 175 M CA -1.060 54.206 55.300 -0.056 0.000 0.860 175 M CB 2.973 35.542 32.600 -0.052 0.000 1.741 175 M HN 0.230 nan 8.290 nan 0.000 0.462 176 V N 2.270 122.094 119.914 -0.150 0.000 2.567 176 V HA 0.400 4.520 4.120 0.000 0.000 0.298 176 V C -0.996 174.968 176.094 -0.217 0.000 1.047 176 V CA -0.779 61.345 62.300 -0.294 0.000 0.880 176 V CB 2.129 33.614 31.823 -0.565 0.000 1.009 176 V HN 0.608 nan 8.190 nan 0.000 0.429 177 V N 6.318 126.128 119.914 -0.173 0.000 2.407 177 V HA 0.502 4.622 4.120 0.000 0.000 0.278 177 V C -0.482 175.557 176.094 -0.092 0.000 1.037 177 V CA -0.584 61.681 62.300 -0.058 0.000 0.900 177 V CB 1.471 33.288 31.823 -0.010 0.000 0.983 177 V HN 0.528 nan 8.190 nan 0.000 0.459 178 L N 5.937 127.148 121.223 -0.021 0.000 2.316 178 L HA 0.780 5.120 4.340 0.000 0.000 0.280 178 L C 0.281 177.065 176.870 -0.143 0.000 1.006 178 L CA 0.410 55.220 54.840 -0.050 0.000 0.836 178 L CB 1.549 43.639 42.059 0.050 0.000 1.221 178 L HN 1.020 nan 8.230 nan 0.000 0.418 179 T N -0.926 113.369 114.554 -0.432 0.000 2.754 179 T HA 0.638 4.988 4.350 0.000 0.000 0.296 179 T C 0.921 174.883 174.700 -1.230 0.000 1.205 179 T CA -0.118 61.420 62.100 -0.937 0.000 1.009 179 T CB 1.162 69.802 68.868 -0.380 0.000 1.368 179 T HN 0.290 nan 8.240 nan 0.000 0.509 180 A N 0.456 122.578 122.820 -1.165 0.000 1.978 180 A HA 0.419 4.739 4.320 0.000 0.000 0.220 180 A C 1.678 179.130 177.584 -0.221 0.000 1.170 180 A CA 1.491 53.257 52.037 -0.451 0.000 0.636 180 A CB -1.535 17.430 19.000 -0.059 0.000 0.810 180 A HN 1.453 nan 8.150 nan 0.000 0.448 184 V N 1.006 120.905 119.914 -0.025 0.000 2.444 184 V HA 0.659 4.779 4.120 0.000 0.000 0.294 184 V C -0.545 175.508 176.094 -0.068 0.000 1.022 184 V CA -0.518 61.748 62.300 -0.055 0.000 0.850 184 V CB 1.473 33.315 31.823 0.032 0.000 0.992 184 V HN 0.729 nan 8.190 nan 0.000 0.426 185 E N 4.136 124.269 120.200 -0.113 0.000 2.199 185 E HA 0.470 4.820 4.350 0.000 0.000 0.265 185 E C -0.828 175.699 176.600 -0.122 0.000 0.882 185 E CA -0.929 55.419 56.400 -0.087 0.000 0.759 185 E CB 1.371 31.036 29.700 -0.059 0.000 1.148 185 E HN 0.465 nan 8.360 nan 0.000 0.412 186 R N 4.089 124.538 120.500 -0.084 0.000 2.297 186 R HA 0.479 4.819 4.340 0.000 0.000 0.308 186 R C -0.316 175.952 176.300 -0.053 0.000 1.029 186 R CA -0.223 55.831 56.100 -0.078 0.000 0.929 186 R CB 0.573 30.858 30.300 -0.026 0.000 1.046 186 R HN 0.555 nan 8.270 nan 0.000 0.461 187 L N 0.000 121.190 121.223 -0.055 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502