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 1ozt_1_K DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX XSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 T N 1.691 116.277 114.554 0.053 0.000 2.899 2 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 2 T C 0.118 174.865 174.700 0.080 0.000 1.033 2 T CA 0.087 62.217 62.100 0.050 0.000 1.084 2 T CB 0.897 69.783 68.868 0.030 0.000 0.979 2 T HN 0.576 nan 8.240 nan 0.000 0.532 3 K N 0.204 120.649 120.400 0.074 0.000 2.482 3 K HA 0.796 5.116 4.320 -0.000 0.000 0.257 3 K C -1.076 175.566 176.600 0.069 0.000 0.969 3 K CA -1.028 55.325 56.287 0.109 0.000 0.842 3 K CB 2.579 35.150 32.500 0.118 0.000 1.359 3 K HN 0.693 nan 8.250 nan 0.000 0.441 4 A N 0.661 123.540 122.820 0.097 0.000 2.609 4 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 4 A C -1.801 175.874 177.584 0.152 0.000 1.096 4 A CA -0.693 51.371 52.037 0.046 0.000 0.684 4 A CB 1.966 20.892 19.000 -0.124 0.000 1.282 4 A HN 0.405 nan 8.150 nan 0.000 0.412 5 V N -0.835 119.142 119.914 0.105 0.000 3.188 5 V HA 0.778 4.898 4.120 -0.000 0.000 0.305 5 V C -1.488 174.670 176.094 0.108 0.000 1.232 5 V CA -0.091 62.273 62.300 0.107 0.000 1.043 5 V CB 1.924 33.751 31.823 0.005 0.000 1.068 5 V HN 2.024 nan 8.190 nan 0.000 0.439 6 C N 3.962 123.320 119.300 0.096 0.000 2.811 6 C HA 0.772 5.232 4.460 -0.000 0.000 0.352 6 C C -1.170 173.836 174.990 0.026 0.000 1.098 6 C CA -0.284 58.780 59.018 0.077 0.000 1.295 6 C CB 0.787 28.628 27.740 0.168 0.000 1.758 6 C HN 0.877 nan 8.230 nan 0.000 0.488 7 V N 6.989 126.908 119.914 0.009 0.000 2.370 7 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 7 V C -0.365 175.728 176.094 -0.002 0.000 1.023 7 V CA -0.510 61.787 62.300 -0.004 0.000 0.857 7 V CB 1.367 33.184 31.823 -0.010 0.000 0.985 7 V HN 0.688 nan 8.190 nan 0.000 0.443 8 L N 5.799 127.021 121.223 -0.002 0.000 2.292 8 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 8 L C 0.072 176.932 176.870 -0.018 0.000 1.065 8 L CA 0.078 54.915 54.840 -0.005 0.000 0.806 8 L CB 1.009 43.072 42.059 0.008 0.000 1.175 8 L HN 0.667 nan 8.230 nan 0.000 0.431 9 K N 1.172 121.557 120.400 -0.025 0.000 2.536 9 K HA 0.810 5.130 4.320 -0.000 0.000 0.269 9 K C -0.452 176.127 176.600 -0.035 0.000 0.965 9 K CA -0.790 55.480 56.287 -0.028 0.000 0.860 9 K CB 2.987 35.474 32.500 -0.022 0.000 1.423 9 K HN 0.767 nan 8.250 nan 0.000 0.438 10 G N -0.167 108.613 108.800 -0.034 0.000 2.682 10 G HA2 0.163 4.123 3.960 -0.000 0.000 0.303 10 G HA3 0.163 4.123 3.960 -0.000 0.000 0.303 10 G C -0.660 174.224 174.900 -0.027 0.000 1.341 10 G CA -0.472 44.607 45.100 -0.036 0.000 0.784 10 G HN 0.508 nan 8.290 nan 0.000 0.497 11 D N -0.269 120.117 120.400 -0.024 0.000 2.277 11 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 11 D C 1.637 177.927 176.300 -0.016 0.000 0.962 11 D CA 1.144 55.134 54.000 -0.017 0.000 0.865 11 D CB 0.277 41.070 40.800 -0.013 0.000 0.939 11 D HN 0.424 nan 8.370 nan 0.000 0.510 12 G N 1.150 109.938 108.800 -0.020 0.000 2.630 12 G HA2 0.251 4.211 3.960 -0.000 0.000 0.223 12 G HA3 0.251 4.211 3.960 -0.000 0.000 0.223 12 G C -1.561 173.326 174.900 -0.022 0.000 1.434 12 G CA -0.436 44.653 45.100 -0.018 0.000 1.057 12 G HN -0.049 nan 8.290 nan 0.000 0.570 13 P HA 0.144 nan 4.420 nan 0.000 0.255 13 P C 0.151 177.430 177.300 -0.035 0.000 1.248 13 P CA -0.054 63.031 63.100 -0.025 0.000 0.807 13 P CB 0.341 32.029 31.700 -0.020 0.000 1.150 14 V N 2.878 122.765 119.914 -0.046 0.000 2.521 14 V HA 0.096 4.216 4.120 -0.000 0.000 0.286 14 V C 0.502 176.567 176.094 -0.049 0.000 1.034 14 V CA 0.553 62.816 62.300 -0.061 0.000 1.045 14 V CB -0.112 31.660 31.823 -0.086 0.000 0.974 14 V HN 0.345 nan 8.190 nan 0.000 0.480 15 Q N 3.844 123.617 119.800 -0.046 0.000 2.527 15 Q HA 0.800 5.140 4.340 -0.000 0.000 0.280 15 Q C -0.603 175.376 176.000 -0.034 0.000 0.977 15 Q CA -0.795 54.987 55.803 -0.035 0.000 0.837 15 Q CB 2.444 31.166 28.738 -0.028 0.000 1.454 15 Q HN 0.814 nan 8.270 nan 0.000 0.387 16 G N 0.730 109.513 108.800 -0.028 0.000 2.488 16 G HA2 0.599 4.559 3.960 -0.000 0.000 0.301 16 G HA3 0.599 4.559 3.960 -0.000 0.000 0.301 16 G C -1.793 173.089 174.900 -0.030 0.000 1.339 16 G CA -0.822 44.259 45.100 -0.031 0.000 0.803 16 G HN 0.561 nan 8.290 nan 0.000 0.482 17 I N 0.701 121.242 120.570 -0.048 0.000 2.533 17 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 17 I C -0.960 175.079 176.117 -0.131 0.000 1.056 17 I CA -0.824 60.434 61.300 -0.069 0.000 1.057 17 I CB 2.044 40.003 38.000 -0.069 0.000 1.240 17 I HN 0.166 nan 8.210 nan 0.000 0.423 18 I N 5.263 125.740 120.570 -0.155 0.000 2.569 18 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 18 I C -0.452 175.380 176.117 -0.475 0.000 1.028 18 I CA -0.678 60.431 61.300 -0.318 0.000 1.082 18 I CB 1.959 39.835 38.000 -0.206 0.000 1.264 18 I HN 0.548 nan 8.210 nan 0.000 0.429 19 N N 4.567 122.730 118.700 -0.895 0.000 2.292 19 N HA 0.640 5.380 4.740 -0.000 0.000 0.303 19 N C -1.450 173.466 175.510 -0.989 0.000 1.140 19 N CA -0.329 52.142 53.050 -0.967 0.000 0.788 19 N CB 2.664 40.123 38.487 -1.714 0.000 1.361 19 N HN 0.224 nan 8.380 nan 0.000 0.489 20 F N 0.151 119.881 119.950 -0.366 0.000 2.565 20 F HA 0.407 4.934 4.527 -0.000 0.000 0.313 20 F C 0.273 176.120 175.800 0.078 0.000 1.091 20 F CA -0.730 57.223 58.000 -0.078 0.000 0.915 20 F CB 2.205 41.181 39.000 -0.039 0.000 1.208 20 F HN 0.325 nan 8.300 nan 0.000 0.453 21 E N 2.052 122.507 120.200 0.424 0.000 2.304 21 E HA 0.306 4.656 4.350 -0.000 0.000 0.277 21 E C -1.814 174.935 176.600 0.249 0.000 0.898 21 E CA -0.659 55.950 56.400 0.348 0.000 0.764 21 E CB 2.035 32.007 29.700 0.453 0.000 1.216 21 E HN 0.739 nan 8.360 nan 0.000 0.419 22 Q N 4.873 124.776 119.800 0.171 0.000 2.533 22 Q HA 0.257 4.597 4.340 -0.000 0.000 0.251 22 Q C -0.262 175.793 176.000 0.091 0.000 0.966 22 Q CA -0.349 55.529 55.803 0.125 0.000 0.714 22 Q CB 0.934 29.736 28.738 0.107 0.000 1.284 22 Q HN 0.546 nan 8.270 nan 0.000 0.478 23 K N 1.477 121.925 120.400 0.080 0.000 2.283 23 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 23 K C -0.305 176.322 176.600 0.045 0.000 1.048 23 K CA 0.974 57.296 56.287 0.058 0.000 0.948 23 K CB 0.344 32.872 32.500 0.046 0.000 0.742 23 K HN 0.538 nan 8.250 nan 0.000 0.458 24 E N -0.460 119.767 120.200 0.045 0.000 2.292 24 E HA 0.068 4.418 4.350 -0.000 0.000 0.272 24 E C -0.111 176.509 176.600 0.034 0.000 0.881 24 E CA -0.271 56.149 56.400 0.034 0.000 0.754 24 E CB 1.988 31.706 29.700 0.029 0.000 1.201 24 E HN -0.143 nan 8.360 nan 0.000 0.425 25 S N 2.812 118.528 115.700 0.025 0.000 2.393 25 S HA -0.238 4.232 4.470 -0.000 0.000 0.234 25 S C 1.186 175.798 174.600 0.020 0.000 1.064 25 S CA 2.547 60.759 58.200 0.020 0.000 1.088 25 S CB -0.170 63.037 63.200 0.012 0.000 0.939 25 S HN 0.687 nan 8.310 nan 0.000 0.448 26 N N 0.458 119.168 118.700 0.018 0.000 2.238 26 N HA 0.265 5.005 4.740 -0.000 0.000 0.222 26 N C 0.375 175.900 175.510 0.026 0.000 1.133 26 N CA 0.329 53.388 53.050 0.015 0.000 0.854 26 N CB -0.232 38.258 38.487 0.005 0.000 1.041 26 N HN 0.387 nan 8.380 nan 0.000 0.510 27 G N 0.747 109.569 108.800 0.036 0.000 2.537 27 G HA2 0.566 4.526 3.960 -0.000 0.000 0.297 27 G HA3 0.566 4.526 3.960 -0.000 0.000 0.297 27 G C -2.788 172.149 174.900 0.061 0.000 1.310 27 G CA -1.270 43.856 45.100 0.044 0.000 1.027 27 G HN 0.072 nan 8.290 nan 0.000 0.505 28 P HA 0.370 nan 4.420 nan 0.000 0.274 28 P C -0.714 176.652 177.300 0.110 0.000 1.246 28 P CA -0.501 62.651 63.100 0.086 0.000 0.795 28 P CB 1.226 32.971 31.700 0.076 0.000 1.006 29 V N 1.826 121.824 119.914 0.141 0.000 2.417 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.291 29 V C 0.286 176.508 176.094 0.214 0.000 1.024 29 V CA -0.587 61.828 62.300 0.191 0.000 0.861 29 V CB 1.132 33.091 31.823 0.226 0.000 0.985 29 V HN 0.404 nan 8.190 nan 0.000 0.436 30 K N 3.295 123.844 120.400 0.248 0.000 2.201 30 K HA 0.638 4.958 4.320 -0.000 0.000 0.278 30 K C -0.693 176.124 176.600 0.362 0.000 1.027 30 K CA -0.391 56.062 56.287 0.276 0.000 0.909 30 K CB 2.023 34.675 32.500 0.253 0.000 1.062 30 K HN 0.544 nan 8.250 nan 0.000 0.465 31 V N 3.832 123.900 119.914 0.257 0.000 2.577 31 V HA 0.759 4.879 4.120 -0.000 0.000 0.303 31 V C -1.825 174.356 176.094 0.145 0.000 1.042 31 V CA -0.421 61.868 62.300 -0.019 0.000 0.872 31 V CB 0.516 32.198 31.823 -0.235 0.000 0.998 31 V HN 0.943 nan 8.190 nan 0.000 0.423 32 W N 4.574 125.768 121.300 -0.176 0.000 3.075 32 W HA 1.015 5.675 4.660 -0.000 0.000 0.334 32 W C -0.306 176.145 176.519 -0.114 0.000 1.243 32 W CA -0.286 56.991 57.345 -0.113 0.000 1.170 32 W CB 0.881 30.299 29.460 -0.069 0.000 1.452 32 W HN 1.414 nan 8.180 nan 0.000 0.572 33 G N 0.686 109.467 108.800 -0.032 0.000 2.332 33 G HA2 0.526 4.486 3.960 -0.000 0.000 0.265 33 G HA3 0.526 4.486 3.960 -0.000 0.000 0.265 33 G C -1.015 173.860 174.900 -0.042 0.000 1.329 33 G CA -0.138 44.891 45.100 -0.118 0.000 0.949 33 G HN 1.858 nan 8.290 nan 0.000 0.476 34 S N -1.366 114.297 115.700 -0.063 0.000 2.570 34 S HA 0.833 5.302 4.470 -0.000 0.000 0.270 34 S C -1.188 173.372 174.600 -0.067 0.000 1.149 34 S CA -0.745 57.420 58.200 -0.058 0.000 0.837 34 S CB 1.919 65.103 63.200 -0.025 0.000 1.124 34 S HN 1.177 nan 8.310 nan 0.000 0.465 35 I N 1.483 122.007 120.570 -0.076 0.000 2.582 35 I HA 0.555 4.724 4.170 -0.000 0.000 0.292 35 I C -0.500 175.578 176.117 -0.065 0.000 1.066 35 I CA -0.775 60.482 61.300 -0.072 0.000 1.053 35 I CB 2.446 40.388 38.000 -0.096 0.000 1.241 35 I HN 0.931 nan 8.210 nan 0.000 0.421 36 K N 2.542 122.909 120.400 -0.055 0.000 2.395 36 K HA 0.835 5.155 4.320 -0.000 0.000 0.245 36 K C 0.463 177.031 176.600 -0.054 0.000 1.017 36 K CA -0.473 55.786 56.287 -0.047 0.000 0.852 36 K CB 2.010 34.492 32.500 -0.031 0.000 1.311 36 K HN 0.757 nan 8.250 nan 0.000 0.452 37 G N -0.119 108.655 108.800 -0.043 0.000 2.143 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.249 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.249 37 G C -0.580 174.285 174.900 -0.060 0.000 0.981 37 G CA 0.050 45.125 45.100 -0.042 0.000 0.665 37 G HN 0.266 nan 8.290 nan 0.000 0.528 38 L N 1.761 122.939 121.223 -0.076 0.000 2.379 38 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 38 L C 1.511 178.393 176.870 0.020 0.000 1.084 38 L CA -0.074 54.695 54.840 -0.119 0.000 0.802 38 L CB 1.098 43.036 42.059 -0.202 0.000 1.175 38 L HN 0.424 nan 8.230 nan 0.000 0.448 39 T N -0.522 114.106 114.554 0.124 0.000 2.913 39 T HA 0.213 4.563 4.350 -0.000 0.000 0.297 39 T C 0.214 175.041 174.700 0.212 0.000 1.029 39 T CA -0.775 61.419 62.100 0.157 0.000 1.104 39 T CB 0.453 69.420 68.868 0.166 0.000 0.964 39 T HN 0.601 nan 8.240 nan 0.000 0.532 40 E N 1.091 121.351 120.200 0.101 0.000 2.502 40 E HA 0.387 4.736 4.350 -0.000 0.000 0.261 40 E C 0.689 177.313 176.600 0.039 0.000 0.974 40 E CA 0.687 57.128 56.400 0.068 0.000 0.936 40 E CB -0.565 29.154 29.700 0.031 0.000 0.926 40 E HN 1.162 nan 8.360 nan 0.000 0.459 41 G N 2.204 111.014 108.800 0.017 0.000 2.331 41 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.402 41 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.402 41 G C -1.556 173.264 174.900 -0.133 0.000 1.275 41 G CA -0.672 44.384 45.100 -0.074 0.000 1.003 41 G HN 0.485 nan 8.290 nan 0.000 0.500 42 L N 1.768 122.869 121.223 -0.204 0.000 2.349 42 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 42 L C 0.211 176.854 176.870 -0.379 0.000 1.115 42 L CA -0.172 54.562 54.840 -0.178 0.000 0.820 42 L CB 0.736 42.735 42.059 -0.100 0.000 1.135 42 L HN 0.604 nan 8.230 nan 0.000 0.445 43 H N 2.073 121.160 119.070 0.030 0.000 2.782 43 H HA 0.335 4.891 4.556 -0.000 0.000 0.347 43 H C 0.076 175.480 175.328 0.125 0.000 1.038 43 H CA -0.730 55.362 56.048 0.073 0.000 1.255 43 H CB 1.766 31.564 29.762 0.059 0.000 1.623 43 H HN 0.722 nan 8.280 nan 0.000 0.525 44 G N 1.869 110.834 108.800 0.276 0.000 2.353 44 G HA2 0.142 4.102 3.960 -0.000 0.000 0.239 44 G HA3 0.142 4.102 3.960 -0.000 0.000 0.239 44 G C -0.872 174.310 174.900 0.469 0.000 1.295 44 G CA 0.115 45.376 45.100 0.268 0.000 0.884 44 G HN 0.366 nan 8.290 nan 0.000 0.537 45 F N 3.313 123.369 119.950 0.176 0.000 2.577 45 F HA 0.591 5.118 4.527 -0.000 0.000 0.344 45 F C 0.235 176.113 175.800 0.131 0.000 1.145 45 F CA -1.201 56.895 58.000 0.160 0.000 0.996 45 F CB 1.057 40.113 39.000 0.093 0.000 1.248 45 F HN 0.478 nan 8.300 nan 0.000 0.447 46 R N 3.423 123.940 120.500 0.028 0.000 2.836 46 R HA 0.737 5.077 4.340 -0.000 0.000 0.269 46 R C -1.757 174.525 176.300 -0.029 0.000 1.010 46 R CA -1.368 54.679 56.100 -0.089 0.000 0.930 46 R CB 2.409 32.598 30.300 -0.186 0.000 1.218 46 R HN 0.251 nan 8.270 nan 0.000 0.473 47 V N 2.380 122.253 119.914 -0.068 0.000 2.370 47 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 47 V C -0.024 176.106 176.094 0.061 0.000 1.029 47 V CA -0.487 61.821 62.300 0.014 0.000 0.870 47 V CB 1.001 32.809 31.823 -0.026 0.000 0.984 47 V HN 0.588 nan 8.190 nan 0.000 0.451 48 H N 2.620 121.689 119.070 -0.002 0.000 2.525 48 H HA 0.249 4.805 4.556 -0.000 0.000 0.340 48 H C 0.830 176.117 175.328 -0.068 0.000 1.168 48 H CA -0.450 55.621 56.048 0.038 0.000 1.247 48 H CB 2.298 32.096 29.762 0.060 0.000 1.568 48 H HN 0.744 nan 8.280 nan 0.000 0.536 49 E N 1.739 121.900 120.200 -0.065 0.000 2.070 49 E HA -0.155 4.194 4.350 -0.000 0.000 0.197 49 E C -0.465 175.783 176.600 -0.586 0.000 1.004 49 E CA 1.300 57.459 56.400 -0.401 0.000 0.805 49 E CB 0.205 29.412 29.700 -0.821 0.000 0.744 49 E HN 0.246 nan 8.360 nan 0.000 0.451 50 F N -0.811 119.189 119.950 0.083 0.000 2.443 50 F HA 0.423 4.950 4.527 -0.000 0.000 0.335 50 F C 0.951 176.748 175.800 -0.005 0.000 1.104 50 F CA -0.840 57.176 58.000 0.026 0.000 1.013 50 F CB 1.752 40.774 39.000 0.036 0.000 1.136 50 F HN -0.142 nan 8.300 nan 0.000 0.470 51 G N 1.325 110.219 108.800 0.157 0.000 3.741 51 G HA2 0.086 4.046 3.960 -0.000 0.000 0.263 51 G HA3 0.086 4.046 3.960 -0.000 0.000 0.263 51 G C -0.738 174.204 174.900 0.070 0.000 1.175 51 G CA -0.153 44.982 45.100 0.058 0.000 1.642 51 G HN 0.508 nan 8.290 nan 0.000 0.644 52 D N 0.258 120.725 120.400 0.111 0.000 2.381 52 D HA 0.129 4.769 4.640 -0.000 0.000 0.235 52 D C 0.050 176.375 176.300 0.042 0.000 1.068 52 D CA -0.518 53.521 54.000 0.064 0.000 0.832 52 D CB 0.794 41.631 40.800 0.062 0.000 1.101 52 D HN 0.233 nan 8.370 nan 0.000 0.515 53 N N 2.491 121.200 118.700 0.014 0.000 2.235 53 N HA -0.056 4.684 4.740 -0.000 0.000 0.231 53 N C 1.085 176.593 175.510 -0.003 0.000 1.177 53 N CA 0.042 53.094 53.050 0.002 0.000 0.874 53 N CB 0.557 39.041 38.487 -0.006 0.000 1.097 53 N HN 0.412 nan 8.380 nan 0.000 0.518 54 T N -2.332 112.220 114.554 -0.003 0.000 2.849 54 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 54 T C 1.034 175.730 174.700 -0.007 0.000 1.066 54 T CA 1.000 63.095 62.100 -0.008 0.000 1.130 54 T CB -0.042 68.817 68.868 -0.015 0.000 0.864 54 T HN 0.174 nan 8.240 nan 0.000 0.481 55 A N 0.459 123.278 122.820 -0.003 0.000 3.253 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 55 A C 1.041 178.623 177.584 -0.002 0.000 0.950 55 A CA -0.089 51.947 52.037 -0.002 0.000 0.986 55 A CB -0.514 18.488 19.000 0.002 0.000 1.104 55 A HN 1.205 nan 8.150 nan 0.000 0.481 56 G N -0.593 108.202 108.800 -0.008 0.000 2.601 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 56 G C 0.972 175.858 174.900 -0.023 0.000 1.294 56 G CA -0.017 45.073 45.100 -0.016 0.000 0.912 56 G HN 0.969 nan 8.290 nan 0.000 0.574 57 c N 0.406 118.981 118.600 -0.042 0.000 2.472 57 c HA 0.159 4.729 4.570 -0.000 0.000 0.278 57 c C 3.052 177.109 174.090 -0.055 0.000 1.447 57 c CA 1.579 57.864 56.329 -0.074 0.000 1.773 57 c CB -1.641 40.794 42.510 -0.124 0.000 1.793 57 c HN 0.829 nan 8.230 nan 0.000 0.544 58 T N 1.599 116.144 114.554 -0.016 0.000 2.746 58 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 58 T C 1.880 176.612 174.700 0.053 0.000 1.039 58 T CA 2.015 64.126 62.100 0.018 0.000 1.142 58 T CB -0.309 68.573 68.868 0.024 0.000 0.866 58 T HN 0.688 nan 8.240 nan 0.000 0.444 59 S N 1.875 117.604 115.700 0.048 0.000 2.537 59 S HA 0.080 4.550 4.470 -0.000 0.000 0.240 59 S C 2.315 177.015 174.600 0.167 0.000 0.981 59 S CA 0.564 58.813 58.200 0.082 0.000 0.948 59 S CB -0.442 62.783 63.200 0.041 0.000 0.759 59 S HN 0.570 nan 8.310 nan 0.000 0.531 60 A N 1.471 124.367 122.820 0.127 0.000 2.121 60 A HA 0.427 4.747 4.320 -0.000 0.000 0.218 60 A C 1.591 179.348 177.584 0.289 0.000 1.154 60 A CA 0.884 53.022 52.037 0.169 0.000 0.679 60 A CB -1.173 17.830 19.000 0.006 0.000 0.795 60 A HN 1.037 nan 8.150 nan 0.000 0.458 61 G N -0.874 108.106 108.800 0.301 0.000 2.593 61 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.237 61 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.237 61 G C -2.432 172.656 174.900 0.313 0.000 1.312 61 G CA -0.173 45.129 45.100 0.336 0.000 0.896 61 G HN 0.547 nan 8.290 nan 0.000 0.574 62 P HA 0.249 nan 4.420 nan 0.000 0.277 62 P C 0.003 177.353 177.300 0.083 0.000 1.271 62 P CA -0.325 62.857 63.100 0.136 0.000 0.795 62 P CB 0.265 31.991 31.700 0.044 0.000 1.101 63 H N -0.821 118.145 119.070 -0.173 0.000 2.948 63 H HA -0.021 4.535 4.556 -0.000 0.000 0.351 63 H C 0.042 175.309 175.328 -0.101 0.000 1.079 63 H CA -0.458 55.418 56.048 -0.287 0.000 1.407 63 H CB 0.009 29.706 29.762 -0.107 0.000 1.373 63 H HN 0.325 nan 8.280 nan 0.000 0.605 64 F N 3.241 123.123 119.950 -0.113 0.000 2.467 64 F HA 0.169 4.696 4.527 -0.000 0.000 0.362 64 F C -0.237 175.489 175.800 -0.123 0.000 1.090 64 F CA -0.673 57.239 58.000 -0.145 0.000 1.202 64 F CB 0.239 39.142 39.000 -0.161 0.000 1.113 64 F HN 0.586 nan 8.300 nan 0.000 0.541 65 N N 6.618 124.807 118.700 -0.852 0.000 4.101 65 N HA 0.186 4.926 4.740 -0.000 0.000 0.182 65 N C -2.304 172.862 175.510 -0.573 0.000 1.306 65 N CA -0.662 51.888 53.050 -0.833 0.000 0.883 65 N CB 0.715 38.837 38.487 -0.610 0.000 1.686 65 N HN 0.349 nan 8.380 nan 0.000 0.801 66 P HA 0.127 nan 4.420 nan 0.000 0.220 66 P C 0.197 177.404 177.300 -0.156 0.000 1.154 66 P CA 0.112 63.068 63.100 -0.240 0.000 0.830 66 P CB 0.433 32.055 31.700 -0.130 0.000 0.803 79 R N 0.497 121.039 120.500 0.070 0.000 2.536 79 R HA 0.426 4.766 4.340 -0.000 0.000 0.279 79 R C -0.636 175.747 176.300 0.138 0.000 1.001 79 R CA -0.530 55.636 56.100 0.110 0.000 1.027 79 R CB 0.718 31.047 30.300 0.049 0.000 1.096 79 R HN 0.069 nan 8.270 nan 0.000 0.502 80 H N 1.555 120.580 119.070 -0.074 0.000 2.502 80 H HA 0.103 4.659 4.556 -0.000 0.000 0.327 80 H C 1.287 176.508 175.328 -0.178 0.000 1.099 80 H CA -0.535 55.436 56.048 -0.127 0.000 1.323 80 H CB 1.768 31.497 29.762 -0.055 0.000 1.450 80 H HN 0.337 nan 8.280 nan 0.000 0.502 81 V N 2.677 122.449 119.914 -0.235 0.000 2.324 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 81 V C 2.310 178.349 176.094 -0.090 0.000 1.060 81 V CA 2.481 64.610 62.300 -0.285 0.000 1.042 81 V CB -0.803 30.631 31.823 -0.649 0.000 0.650 81 V HN 1.026 nan 8.190 nan 0.000 0.450 82 G N -0.600 108.169 108.800 -0.053 0.000 2.679 82 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 82 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 82 G C 0.297 175.127 174.900 -0.117 0.000 1.137 82 G CA 0.063 45.164 45.100 0.001 0.000 0.787 82 G HN 0.476 nan 8.290 nan 0.000 0.534 83 D N 0.599 120.931 120.400 -0.112 0.000 2.344 83 D HA 0.199 4.839 4.640 -0.000 0.000 0.253 83 D C 0.997 177.275 176.300 -0.036 0.000 1.255 83 D CA 0.004 53.922 54.000 -0.138 0.000 0.894 83 D CB 1.456 42.192 40.800 -0.107 0.000 1.067 83 D HN 0.096 nan 8.370 nan 0.000 0.492 84 L N 1.660 122.879 121.223 -0.005 0.000 2.700 84 L HA 0.233 4.572 4.340 -0.000 0.000 0.234 84 L C 1.531 178.500 176.870 0.166 0.000 1.156 84 L CA -0.167 54.732 54.840 0.097 0.000 0.946 84 L CB -0.154 41.977 42.059 0.119 0.000 1.216 84 L HN 0.603 nan 8.230 nan 0.000 0.493 85 G N 0.719 109.584 108.800 0.107 0.000 2.545 85 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 85 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 85 G C -0.362 174.627 174.900 0.150 0.000 1.172 85 G CA -0.397 44.766 45.100 0.104 0.000 0.949 85 G HN 0.254 nan 8.290 nan 0.000 0.574 86 N N -0.527 118.248 118.700 0.125 0.000 2.509 86 N HA 0.678 5.417 4.740 -0.000 0.000 0.280 86 N C -0.459 175.063 175.510 0.020 0.000 1.306 86 N CA 0.242 53.356 53.050 0.107 0.000 0.782 86 N CB 2.454 40.972 38.487 0.051 0.000 1.493 86 N HN 1.359 nan 8.380 nan 0.000 0.498 87 V N -2.144 117.747 119.914 -0.038 0.000 2.864 87 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 87 V C -0.240 175.834 176.094 -0.033 0.000 1.073 87 V CA -0.523 61.680 62.300 -0.162 0.000 0.956 87 V CB 1.639 33.211 31.823 -0.418 0.000 1.023 87 V HN 0.592 nan 8.190 nan 0.000 0.435 88 T N 2.678 117.209 114.554 -0.038 0.000 2.792 88 T HA 0.784 5.134 4.350 -0.000 0.000 0.280 88 T C -0.028 174.684 174.700 0.021 0.000 0.990 88 T CA 0.035 62.138 62.100 0.004 0.000 0.960 88 T CB 1.360 70.221 68.868 -0.013 0.000 0.939 88 T HN 1.339 nan 8.240 nan 0.000 0.439 89 A N 3.348 126.214 122.820 0.076 0.000 2.290 89 A HA 0.638 4.958 4.320 -0.000 0.000 0.310 89 A C 0.348 177.953 177.584 0.036 0.000 1.202 89 A CA -0.905 51.169 52.037 0.061 0.000 0.837 89 A CB 0.248 19.317 19.000 0.115 0.000 1.139 89 A HN 0.888 nan 8.150 nan 0.000 0.509 90 D N 1.557 121.967 120.400 0.016 0.000 2.356 90 D HA 0.051 4.691 4.640 -0.000 0.000 0.258 90 D C 1.161 177.469 176.300 0.014 0.000 1.279 90 D CA 0.091 54.097 54.000 0.010 0.000 1.016 90 D CB 0.335 41.137 40.800 0.003 0.000 1.107 90 D HN 0.541 nan 8.370 nan 0.000 0.544 91 K N -1.260 119.145 120.400 0.009 0.000 2.280 91 K HA -0.118 4.201 4.320 -0.000 0.000 0.202 91 K C 0.275 176.881 176.600 0.010 0.000 1.047 91 K CA 1.146 57.439 56.287 0.010 0.000 0.942 91 K CB -0.175 32.329 32.500 0.006 0.000 0.739 91 K HN 0.229 nan 8.250 nan 0.000 0.457 92 D N 0.568 120.972 120.400 0.007 0.000 2.328 92 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 92 D C 0.813 177.115 176.300 0.004 0.000 1.072 92 D CA 0.861 54.863 54.000 0.004 0.000 0.850 92 D CB 0.716 41.517 40.800 0.001 0.000 0.922 92 D HN 0.545 nan 8.370 nan 0.000 0.516 93 G N 0.567 109.372 108.800 0.010 0.000 2.143 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 93 G C 0.291 175.186 174.900 -0.008 0.000 0.981 93 G CA 0.166 45.271 45.100 0.008 0.000 0.665 93 G HN 0.282 nan 8.290 nan 0.000 0.528 94 V N 0.573 120.482 119.914 -0.007 0.000 2.435 94 V HA 0.805 4.925 4.120 -0.000 0.000 0.290 94 V C 0.531 176.613 176.094 -0.020 0.000 1.030 94 V CA -0.176 62.114 62.300 -0.018 0.000 0.881 94 V CB 1.700 33.514 31.823 -0.014 0.000 0.983 94 V HN 1.158 nan 8.190 nan 0.000 0.445 95 A N 3.211 126.006 122.820 -0.040 0.000 2.287 95 A HA 0.671 4.991 4.320 -0.000 0.000 0.317 95 A C -0.741 176.804 177.584 -0.066 0.000 1.220 95 A CA -0.503 51.501 52.037 -0.055 0.000 0.835 95 A CB 0.697 19.646 19.000 -0.086 0.000 1.180 95 A HN 0.809 nan 8.150 nan 0.000 0.500 96 D N 1.688 122.058 120.400 -0.050 0.000 2.317 96 D HA 0.468 5.108 4.640 -0.000 0.000 0.234 96 D C -0.498 175.770 176.300 -0.053 0.000 1.112 96 D CA 0.317 54.296 54.000 -0.035 0.000 0.840 96 D CB 1.363 42.157 40.800 -0.011 0.000 1.078 96 D HN 0.225 nan 8.370 nan 0.000 0.486 97 V N 2.435 122.312 119.914 -0.061 0.000 2.472 97 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 97 V C 0.005 176.119 176.094 0.035 0.000 1.037 97 V CA -0.455 61.795 62.300 -0.082 0.000 0.908 97 V CB 1.600 33.303 31.823 -0.200 0.000 0.985 97 V HN 0.535 nan 8.190 nan 0.000 0.454 98 S N 5.393 121.114 115.700 0.036 0.000 2.614 98 S HA 0.705 5.175 4.470 -0.000 0.000 0.259 98 S C -1.182 173.461 174.600 0.071 0.000 1.118 98 S CA -0.372 57.884 58.200 0.092 0.000 1.065 98 S CB 0.298 63.531 63.200 0.054 0.000 1.121 98 S HN 0.561 nan 8.310 nan 0.000 0.458 99 I N 2.682 123.317 120.570 0.108 0.000 2.969 99 I HA 0.559 4.729 4.170 -0.000 0.000 0.307 99 I C -0.672 175.518 176.117 0.122 0.000 1.149 99 I CA -0.758 60.606 61.300 0.106 0.000 1.008 99 I CB 2.530 40.614 38.000 0.140 0.000 1.232 99 I HN 0.565 nan 8.210 nan 0.000 0.435 100 E N 3.155 123.419 120.200 0.106 0.000 2.260 100 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 100 E C -1.963 174.701 176.600 0.106 0.000 0.887 100 E CA -0.512 55.952 56.400 0.107 0.000 0.777 100 E CB 1.743 31.489 29.700 0.076 0.000 1.205 100 E HN 0.523 nan 8.360 nan 0.000 0.414 101 D N 2.424 122.899 120.400 0.124 0.000 2.780 101 D HA 0.176 4.816 4.640 -0.000 0.000 0.242 101 D C -0.432 175.937 176.300 0.115 0.000 1.135 101 D CA -0.452 53.618 54.000 0.116 0.000 0.859 101 D CB 1.881 42.760 40.800 0.132 0.000 1.530 101 D HN 0.420 nan 8.370 nan 0.000 0.493 102 S N 1.441 117.200 115.700 0.098 0.000 2.602 102 S HA 0.175 4.645 4.470 -0.000 0.000 0.240 102 S C 1.067 175.737 174.600 0.116 0.000 0.992 102 S CA -0.332 57.927 58.200 0.098 0.000 0.971 102 S CB 0.560 63.804 63.200 0.075 0.000 0.855 102 S HN 0.269 nan 8.310 nan 0.000 0.481 103 V N 1.795 121.786 119.914 0.129 0.000 2.690 103 V HA 0.294 4.414 4.120 -0.000 0.000 0.240 103 V C 1.205 177.441 176.094 0.237 0.000 1.078 103 V CA 0.307 62.711 62.300 0.173 0.000 1.102 103 V CB -0.231 31.645 31.823 0.089 0.000 0.800 103 V HN 0.707 nan 8.190 nan 0.000 0.479 104 I N -0.997 119.667 120.570 0.157 0.000 3.060 104 I HA 0.498 4.668 4.170 -0.000 0.000 0.285 104 I C 0.124 176.349 176.117 0.180 0.000 1.190 104 I CA 0.524 61.924 61.300 0.167 0.000 1.363 104 I CB 0.834 38.914 38.000 0.133 0.000 1.396 104 I HN 0.138 nan 8.210 nan 0.000 0.607 105 S N 2.483 118.277 115.700 0.157 0.000 2.570 105 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 105 S C -0.063 174.552 174.600 0.024 0.000 1.149 105 S CA -0.869 57.394 58.200 0.105 0.000 0.837 105 S CB 1.645 64.916 63.200 0.119 0.000 1.124 105 S HN 0.698 nan 8.310 nan 0.000 0.465 106 L N 2.402 123.630 121.223 0.010 0.000 2.653 106 L HA 0.340 4.680 4.340 -0.000 0.000 0.231 106 L C 0.278 177.132 176.870 -0.027 0.000 1.153 106 L CA 0.013 54.828 54.840 -0.041 0.000 0.933 106 L CB -0.204 41.843 42.059 -0.021 0.000 1.175 106 L HN 0.690 nan 8.230 nan 0.000 0.473 107 S N -2.143 113.557 115.700 0.000 0.000 2.615 107 S HA 0.791 5.261 4.470 -0.000 0.000 0.269 107 S C -0.074 174.537 174.600 0.020 0.000 1.161 107 S CA -0.221 57.980 58.200 0.002 0.000 0.817 107 S CB 2.010 65.213 63.200 0.004 0.000 1.131 107 S HN 0.300 nan 8.310 nan 0.000 0.467 108 G N 1.323 110.132 108.800 0.015 0.000 2.598 108 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 108 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 108 G C -0.043 174.888 174.900 0.051 0.000 1.302 108 G CA 0.489 45.599 45.100 0.016 0.000 0.903 108 G HN 0.818 nan 8.290 nan 0.000 0.575 109 D N -0.238 120.185 120.400 0.038 0.000 2.218 109 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 109 D C 1.642 178.138 176.300 0.326 0.000 0.976 109 D CA 1.644 55.712 54.000 0.113 0.000 0.853 109 D CB -0.183 40.636 40.800 0.031 0.000 0.939 109 D HN 0.664 nan 8.370 nan 0.000 0.481 110 H N -0.896 118.250 119.070 0.127 0.000 2.520 110 H HA 0.175 4.731 4.556 -0.000 0.000 0.284 110 H C 0.415 175.863 175.328 0.201 0.000 1.037 110 H CA -0.806 55.380 56.048 0.229 0.000 1.168 110 H CB 0.426 30.270 29.762 0.137 0.000 1.497 110 H HN 0.016 nan 8.280 nan 0.000 0.547 111 C N 2.664 122.075 119.300 0.186 0.000 2.517 111 C HA -0.027 4.433 4.460 -0.000 0.000 0.403 111 C C 2.013 176.872 174.990 -0.218 0.000 1.467 111 C CA -0.064 58.950 59.018 -0.006 0.000 1.542 111 C CB -1.536 26.190 27.740 -0.024 0.000 2.482 111 C HN 0.670 nan 8.230 nan 0.000 0.610 112 I N 4.461 124.857 120.570 -0.290 0.000 3.956 112 I HA 0.362 4.531 4.170 -0.000 0.000 0.333 112 I C 0.521 176.384 176.117 -0.423 0.000 1.302 112 I CA -0.175 60.830 61.300 -0.492 0.000 1.122 112 I CB -0.348 37.399 38.000 -0.422 0.000 1.013 112 I HN 0.473 nan 8.210 nan 0.000 0.405 113 I N 3.314 123.695 120.570 -0.315 0.000 2.556 113 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 113 I C 1.440 177.432 176.117 -0.207 0.000 1.114 113 I CA 1.212 62.359 61.300 -0.255 0.000 1.418 113 I CB 0.807 38.698 38.000 -0.182 0.000 1.394 113 I HN 0.528 nan 8.210 nan 0.000 0.552 114 G N 4.971 113.667 108.800 -0.173 0.000 2.175 114 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 114 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 114 G C 0.375 175.201 174.900 -0.123 0.000 0.982 114 G CA -0.376 44.654 45.100 -0.118 0.000 0.641 114 G HN 0.578 nan 8.290 nan 0.000 0.527 115 R N -0.353 120.026 120.500 -0.201 0.000 2.810 115 R HA 0.711 5.051 4.340 -0.000 0.000 0.245 115 R C -0.441 175.779 176.300 -0.135 0.000 1.168 115 R CA -0.308 55.672 56.100 -0.201 0.000 1.096 115 R CB 0.761 30.824 30.300 -0.394 0.000 1.259 115 R HN 0.111 nan 8.270 nan 0.000 0.518 116 T N 1.479 115.985 114.554 -0.079 0.000 2.824 116 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 116 T C -1.020 173.666 174.700 -0.024 0.000 0.995 116 T CA -0.588 61.487 62.100 -0.041 0.000 1.009 116 T CB 1.171 70.031 68.868 -0.015 0.000 0.955 116 T HN 0.139 nan 8.240 nan 0.000 0.452 117 L N 4.802 126.004 121.223 -0.035 0.000 2.295 117 L HA 0.764 5.104 4.340 -0.000 0.000 0.285 117 L C -1.079 175.757 176.870 -0.057 0.000 1.035 117 L CA -0.279 54.534 54.840 -0.044 0.000 0.806 117 L CB 1.028 43.084 42.059 -0.004 0.000 1.214 117 L HN 0.438 nan 8.230 nan 0.000 0.426 118 V N 5.146 125.024 119.914 -0.059 0.000 2.789 118 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 118 V C -0.806 175.261 176.094 -0.044 0.000 1.073 118 V CA -0.843 61.368 62.300 -0.147 0.000 0.921 118 V CB 2.030 33.596 31.823 -0.429 0.000 1.009 118 V HN 0.572 nan 8.190 nan 0.000 0.426 119 V N 4.163 124.045 119.914 -0.054 0.000 2.417 119 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 119 V C -0.387 175.673 176.094 -0.057 0.000 1.024 119 V CA -0.180 62.189 62.300 0.115 0.000 0.861 119 V CB 1.230 33.127 31.823 0.122 0.000 0.985 119 V HN 0.924 nan 8.190 nan 0.000 0.436 120 H N 3.917 123.090 119.070 0.172 0.000 2.496 120 H HA 0.263 4.819 4.556 -0.000 0.000 0.342 120 H C 0.710 176.172 175.328 0.223 0.000 1.170 120 H CA 0.224 56.368 56.048 0.160 0.000 1.274 120 H CB 2.001 31.865 29.762 0.170 0.000 1.538 120 H HN 0.867 nan 8.280 nan 0.000 0.542 121 E N 1.954 122.334 120.200 0.300 0.000 2.058 121 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 121 E C -0.309 176.483 176.600 0.321 0.000 0.997 121 E CA 1.215 57.784 56.400 0.282 0.000 0.801 121 E CB 0.323 30.124 29.700 0.169 0.000 0.746 121 E HN 0.438 nan 8.360 nan 0.000 0.450 122 K N -0.142 120.387 120.400 0.214 0.000 2.185 122 K HA 0.525 4.845 4.320 -0.000 0.000 0.240 122 K C -0.560 176.072 176.600 0.054 0.000 0.983 122 K CA -0.498 55.838 56.287 0.082 0.000 0.873 122 K CB 1.717 34.248 32.500 0.052 0.000 1.118 122 K HN 0.117 nan 8.250 nan 0.000 0.441 123 A N 1.024 123.822 122.820 -0.036 0.000 2.386 123 A HA 0.010 4.330 4.320 -0.000 0.000 0.246 123 A C 0.022 177.605 177.584 -0.002 0.000 1.089 123 A CA 0.015 52.035 52.037 -0.028 0.000 0.790 123 A CB 0.175 19.137 19.000 -0.063 0.000 1.042 123 A HN 0.794 nan 8.150 nan 0.000 0.497 143 R N 1.657 122.172 120.500 0.026 0.000 2.248 143 R HA 0.374 4.714 4.340 -0.000 0.000 0.337 143 R C 0.883 177.124 176.300 -0.099 0.000 1.085 143 R CA -0.374 55.643 56.100 -0.139 0.000 0.934 143 R CB 0.128 30.315 30.300 -0.189 0.000 1.034 143 R HN 0.597 nan 8.270 nan 0.000 0.465 144 L N 1.548 122.713 121.223 -0.097 0.000 2.044 144 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 144 L C 0.958 177.780 176.870 -0.080 0.000 1.075 144 L CA 0.964 55.762 54.840 -0.071 0.000 0.747 144 L CB -0.138 41.873 42.059 -0.079 0.000 0.903 144 L HN 0.634 nan 8.230 nan 0.000 0.435 145 A N -1.435 121.325 122.820 -0.099 0.000 2.612 145 A HA 0.617 4.937 4.320 -0.000 0.000 0.293 145 A C -1.172 176.359 177.584 -0.089 0.000 1.075 145 A CA -0.417 51.574 52.037 -0.078 0.000 0.680 145 A CB 1.357 20.323 19.000 -0.056 0.000 1.279 145 A HN 0.303 nan 8.150 nan 0.000 0.411 146 c N -1.251 117.308 118.600 -0.069 0.000 3.295 146 c HA 1.043 5.613 4.570 -0.000 0.000 0.341 146 c C 0.021 174.088 174.090 -0.039 0.000 1.418 146 c CA -0.084 56.205 56.329 -0.068 0.000 1.240 146 c CB 1.179 43.622 42.510 -0.112 0.000 1.562 146 c HN 2.527 nan 8.230 nan 0.000 0.457 147 G N -0.146 108.637 108.800 -0.030 0.000 2.673 147 G HA2 0.623 4.582 3.960 -0.000 0.000 0.292 147 G HA3 0.623 4.582 3.960 -0.000 0.000 0.292 147 G C -1.569 173.318 174.900 -0.022 0.000 1.450 147 G CA -0.454 44.635 45.100 -0.019 0.000 0.837 147 G HN 1.314 nan 8.290 nan 0.000 0.505 148 V N 1.213 121.113 119.914 -0.024 0.000 2.649 148 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 148 V C 0.540 176.605 176.094 -0.049 0.000 1.055 148 V CA -0.267 62.010 62.300 -0.038 0.000 1.023 148 V CB 1.346 33.149 31.823 -0.032 0.000 0.992 148 V HN 0.536 nan 8.190 nan 0.000 0.480 149 I N 4.101 124.614 120.570 -0.095 0.000 2.322 149 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 149 I C 0.926 176.962 176.117 -0.134 0.000 1.060 149 I CA 0.398 61.616 61.300 -0.137 0.000 1.309 149 I CB 0.719 38.536 38.000 -0.305 0.000 1.415 149 I HN 0.749 nan 8.210 nan 0.000 0.492 150 G N 6.518 115.268 108.800 -0.083 0.000 2.471 150 G HA2 0.656 4.616 3.960 -0.000 0.000 0.332 150 G HA3 0.656 4.616 3.960 -0.000 0.000 0.332 150 G C -0.322 174.542 174.900 -0.061 0.000 1.176 150 G CA -0.840 44.219 45.100 -0.068 0.000 0.949 150 G HN 0.476 nan 8.290 nan 0.000 0.488 151 I N 1.192 121.732 120.570 -0.050 0.000 2.598 151 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 151 I C 0.945 177.056 176.117 -0.010 0.000 1.140 151 I CA 0.112 61.393 61.300 -0.032 0.000 1.420 151 I CB 0.859 38.844 38.000 -0.026 0.000 1.387 151 I HN 0.477 nan 8.210 nan 0.000 0.553 152 A N 6.428 129.252 122.820 0.006 0.000 2.322 152 A HA 0.488 4.808 4.320 -0.000 0.000 0.327 152 A C -0.305 177.296 177.584 0.028 0.000 1.134 152 A CA -0.564 51.485 52.037 0.019 0.000 0.831 152 A CB 1.355 20.373 19.000 0.031 0.000 1.288 152 A HN 0.733 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481