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 2xzn_1_K DATA FIRST_RESID 12 DATA SEQUENCE EVISYGPPNV GANENVFGVC HIMATWNDTF IHVTDLSGRE TLVRVTGGMK DATA SEQUENCE VKADREESSP YAAMQAAIDV VNRCKELKIN ALHIKLRAKG GVETKQPGPG DATA SEQUENCE AQSALRALAR SGMKIGRIED VTPIPTDSTR REGGRRGRRL 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.598 176.600 -0.004 0.000 1.382 12 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 12 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 13 V N 1.955 121.868 119.914 -0.003 0.000 2.843 13 V HA 0.141 4.261 4.120 -0.000 0.000 0.305 13 V C 0.371 176.457 176.094 -0.014 0.000 1.065 13 V CA 0.475 62.777 62.300 0.004 0.000 1.116 13 V CB 0.174 32.002 31.823 0.009 0.000 0.968 13 V HN 0.401 nan 8.190 nan 0.000 0.487 14 I N 3.148 123.715 120.570 -0.005 0.000 2.578 14 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 14 I C 0.679 176.719 176.117 -0.129 0.000 1.156 14 I CA 0.028 61.278 61.300 -0.082 0.000 1.165 14 I CB 0.319 38.282 38.000 -0.061 0.000 1.567 14 I HN 0.615 nan 8.210 nan 0.000 0.546 15 S N 1.632 117.278 115.700 -0.090 0.000 2.572 15 S HA 0.040 4.510 4.470 -0.000 0.000 0.262 15 S C 0.319 174.802 174.600 -0.195 0.000 1.375 15 S CA 0.488 58.678 58.200 -0.017 0.000 0.996 15 S CB 0.632 63.823 63.200 -0.014 0.000 0.892 15 S HN 0.465 nan 8.310 nan 0.000 0.562 16 Y N -0.668 119.633 120.300 0.001 0.000 2.563 16 Y HA 0.301 4.851 4.550 -0.000 0.000 0.250 16 Y C 1.494 177.396 175.900 0.003 0.000 1.126 16 Y CA -0.187 57.914 58.100 0.003 0.000 1.231 16 Y CB -0.146 38.317 38.460 0.005 0.000 1.288 16 Y HN 0.773 nan 8.280 nan 0.000 0.537 17 G N 3.104 111.964 108.800 0.100 0.000 2.559 17 G HA2 0.192 4.152 3.960 -0.000 0.000 0.235 17 G HA3 0.192 4.152 3.960 -0.000 0.000 0.235 17 G C -2.122 172.796 174.900 0.031 0.000 1.266 17 G CA -0.752 44.385 45.100 0.061 0.000 0.847 17 G HN -0.069 nan 8.290 nan 0.000 0.583 18 P HA 0.013 nan 4.420 nan 0.000 0.268 18 P C -2.303 174.993 177.300 -0.006 0.000 1.189 18 P CA -0.741 62.368 63.100 0.014 0.000 0.771 18 P CB 0.078 31.788 31.700 0.017 0.000 0.822 19 P HA 0.060 nan 4.420 nan 0.000 0.238 19 P C -0.749 176.539 177.300 -0.020 0.000 1.729 19 P CA 0.472 63.557 63.100 -0.025 0.000 1.055 19 P CB -0.448 31.237 31.700 -0.026 0.000 1.980 20 N N 1.136 119.824 118.700 -0.019 0.000 2.655 20 N HA 0.149 4.889 4.740 -0.000 0.000 0.277 20 N C -0.294 175.201 175.510 -0.024 0.000 1.177 20 N CA -0.298 52.740 53.050 -0.020 0.000 0.882 20 N CB 1.930 40.407 38.487 -0.016 0.000 1.481 20 N HN -0.098 nan 8.380 nan 0.000 0.547 21 V N -0.135 119.763 119.914 -0.026 0.000 3.602 21 V HA 0.920 5.040 4.120 -0.000 0.000 0.285 21 V C 0.788 176.863 176.094 -0.032 0.000 1.187 21 V CA -0.449 61.833 62.300 -0.029 0.000 0.940 21 V CB 1.360 33.167 31.823 -0.027 0.000 1.250 21 V HN 0.842 nan 8.190 nan 0.000 0.455 22 G N -0.621 108.159 108.800 -0.032 0.000 3.084 22 G HA2 0.349 4.309 3.960 -0.000 0.000 0.543 22 G HA3 0.349 4.309 3.960 -0.000 0.000 0.543 22 G C -0.033 174.844 174.900 -0.040 0.000 1.239 22 G CA -0.058 45.022 45.100 -0.033 0.000 1.190 22 G HN 1.312 nan 8.290 nan 0.000 0.549 23 A N 1.655 124.454 122.820 -0.035 0.000 2.247 23 A HA 0.232 4.552 4.320 -0.000 0.000 0.205 23 A C 1.373 178.932 177.584 -0.042 0.000 1.261 23 A CA 1.235 53.250 52.037 -0.037 0.000 0.853 23 A CB -0.170 18.813 19.000 -0.029 0.000 0.793 23 A HN 0.624 nan 8.150 nan 0.000 0.487 24 N N -0.703 117.970 118.700 -0.045 0.000 2.217 24 N HA 0.074 4.814 4.740 -0.000 0.000 0.239 24 N C -0.771 174.703 175.510 -0.059 0.000 1.330 24 N CA 0.007 53.028 53.050 -0.048 0.000 0.838 24 N CB 0.711 39.177 38.487 -0.035 0.000 1.287 24 N HN 0.645 nan 8.380 nan 0.000 0.498 25 E N 1.222 121.381 120.200 -0.068 0.000 2.186 25 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 25 E C -0.915 175.614 176.600 -0.118 0.000 0.881 25 E CA -0.522 55.831 56.400 -0.079 0.000 0.752 25 E CB 0.670 30.336 29.700 -0.057 0.000 1.176 25 E HN 0.007 nan 8.360 nan 0.000 0.421 26 N N 2.411 121.005 118.700 -0.176 0.000 2.520 26 N HA 0.145 4.885 4.740 -0.000 0.000 0.273 26 N C -0.617 174.703 175.510 -0.316 0.000 1.155 26 N CA -0.030 52.846 53.050 -0.291 0.000 0.967 26 N CB 1.608 39.822 38.487 -0.454 0.000 1.092 26 N HN 0.161 nan 8.380 nan 0.000 0.457 27 V N 2.677 122.415 119.914 -0.293 0.000 2.532 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 27 V C -0.354 175.607 176.094 -0.221 0.000 1.041 27 V CA -0.633 61.557 62.300 -0.183 0.000 0.926 27 V CB 0.860 32.632 31.823 -0.085 0.000 0.992 27 V HN 0.379 nan 8.190 nan 0.000 0.457 28 F N 1.963 121.858 119.950 -0.092 0.000 2.482 28 F HA 0.810 5.337 4.527 -0.000 0.000 0.331 28 F C 0.588 176.318 175.800 -0.117 0.000 1.115 28 F CA -1.090 56.808 58.000 -0.169 0.000 0.955 28 F CB 2.094 40.960 39.000 -0.222 0.000 1.136 28 F HN 0.586 nan 8.300 nan 0.000 0.452 29 G N 2.749 111.637 108.800 0.147 0.000 2.666 29 G HA2 0.512 4.472 3.960 -0.000 0.000 0.303 29 G HA3 0.512 4.472 3.960 -0.000 0.000 0.303 29 G C -1.795 173.102 174.900 -0.005 0.000 1.412 29 G CA -0.613 44.522 45.100 0.057 0.000 0.979 29 G HN 0.411 nan 8.290 nan 0.000 0.507 30 V N 2.290 122.189 119.914 -0.026 0.000 2.372 30 V HA 0.155 4.275 4.120 -0.000 0.000 0.261 30 V C 0.358 176.305 176.094 -0.245 0.000 1.055 30 V CA -0.572 61.658 62.300 -0.117 0.000 0.930 30 V CB 0.735 32.466 31.823 -0.153 0.000 1.031 30 V HN 0.799 nan 8.190 nan 0.000 0.479 31 C N 8.086 127.280 119.300 -0.176 0.000 2.281 31 C HA 0.405 4.865 4.460 -0.000 0.000 0.336 31 C C 0.465 175.356 174.990 -0.165 0.000 1.217 31 C CA -0.751 58.201 59.018 -0.110 0.000 1.730 31 C CB -1.152 26.584 27.740 -0.007 0.000 2.338 31 C HN 0.826 nan 8.230 nan 0.000 0.521 32 H N 5.772 124.891 119.070 0.082 0.000 2.548 32 H HA 0.456 5.012 4.556 -0.000 0.000 0.331 32 H C -0.289 175.099 175.328 0.100 0.000 1.093 32 H CA 0.084 56.176 56.048 0.074 0.000 1.367 32 H CB 1.066 30.875 29.762 0.079 0.000 1.455 32 H HN 0.607 nan 8.280 nan 0.000 0.519 33 I N 4.099 124.764 120.570 0.157 0.000 2.497 33 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 33 I C -0.293 175.861 176.117 0.062 0.000 1.060 33 I CA -0.224 61.143 61.300 0.112 0.000 1.071 33 I CB 1.839 39.875 38.000 0.060 0.000 1.216 33 I HN 0.364 nan 8.210 nan 0.000 0.442 34 M N 6.272 125.903 119.600 0.053 0.000 2.088 34 M HA 0.668 5.148 4.480 -0.000 0.000 0.346 34 M C -0.746 175.537 176.300 -0.029 0.000 1.111 34 M CA -0.350 54.922 55.300 -0.046 0.000 1.017 34 M CB 1.283 33.758 32.600 -0.208 0.000 1.568 34 M HN 0.666 nan 8.290 nan 0.000 0.445 35 A N 4.783 127.562 122.820 -0.068 0.000 2.511 35 A HA 0.550 4.870 4.320 -0.000 0.000 0.340 35 A C -0.175 177.295 177.584 -0.190 0.000 1.396 35 A CA -0.556 51.414 52.037 -0.112 0.000 0.887 35 A CB 0.262 19.171 19.000 -0.152 0.000 1.145 35 A HN 0.812 nan 8.150 nan 0.000 0.497 36 T N 0.368 114.851 114.554 -0.119 0.000 2.770 36 T HA 0.198 4.548 4.350 -0.000 0.000 0.281 36 T C 0.388 174.987 174.700 -0.168 0.000 0.981 36 T CA 0.301 62.350 62.100 -0.084 0.000 0.955 36 T CB 0.371 69.257 68.868 0.031 0.000 1.060 36 T HN 0.687 nan 8.240 nan 0.000 0.531 37 W N 0.856 122.174 121.300 0.029 0.000 3.388 37 W HA 0.286 4.946 4.660 -0.000 0.000 0.324 37 W C 1.443 177.983 176.519 0.035 0.000 1.250 37 W CA -0.439 56.923 57.345 0.029 0.000 1.809 37 W CB -0.054 29.419 29.460 0.020 0.000 1.083 37 W HN 0.520 nan 8.180 nan 0.000 0.685 38 N N -1.285 117.520 118.700 0.176 0.000 2.663 38 N HA 0.001 4.741 4.740 -0.000 0.000 0.250 38 N C -0.333 175.239 175.510 0.103 0.000 1.043 38 N CA 0.566 53.697 53.050 0.136 0.000 0.929 38 N CB 0.321 38.884 38.487 0.126 0.000 1.665 38 N HN -0.071 nan 8.380 nan 0.000 0.484 39 D N 0.159 120.627 120.400 0.113 0.000 2.490 39 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 39 D C -1.054 175.346 176.300 0.166 0.000 1.053 39 D CA 0.007 54.090 54.000 0.139 0.000 0.914 39 D CB 2.537 43.472 40.800 0.225 0.000 1.431 39 D HN -0.116 nan 8.370 nan 0.000 0.483 40 T N 1.104 115.758 114.554 0.167 0.000 2.893 40 T HA 0.564 4.914 4.350 -0.000 0.000 0.291 40 T C -0.830 174.050 174.700 0.300 0.000 1.028 40 T CA -0.458 61.756 62.100 0.190 0.000 0.995 40 T CB 0.891 69.785 68.868 0.043 0.000 1.051 40 T HN 0.132 nan 8.240 nan 0.000 0.470 41 F N 1.404 121.328 119.950 -0.042 0.000 2.546 41 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 41 F C -0.145 175.641 175.800 -0.023 0.000 1.076 41 F CA -1.621 56.354 58.000 -0.043 0.000 0.928 41 F CB 1.517 40.502 39.000 -0.026 0.000 1.189 41 F HN 0.314 nan 8.300 nan 0.000 0.465 42 I N 3.122 123.764 120.570 0.120 0.000 2.534 42 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 42 I C -1.234 174.947 176.117 0.107 0.000 1.094 42 I CA -0.440 60.921 61.300 0.102 0.000 1.055 42 I CB 1.830 39.849 38.000 0.032 0.000 1.225 42 I HN 0.492 nan 8.210 nan 0.000 0.435 43 H N 5.065 124.223 119.070 0.148 0.000 2.690 43 H HA 0.712 5.268 4.556 0.000 0.000 0.368 43 H C -1.339 174.086 175.328 0.162 0.000 1.150 43 H CA -0.614 55.535 56.048 0.167 0.000 1.174 43 H CB 2.780 32.682 29.762 0.234 0.000 1.684 43 H HN 0.192 nan 8.280 nan 0.000 0.538 44 V N 2.943 123.086 119.914 0.383 0.000 2.709 44 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 44 V C -0.333 175.843 176.094 0.138 0.000 1.062 44 V CA -0.458 61.950 62.300 0.180 0.000 0.901 44 V CB 2.161 34.055 31.823 0.118 0.000 1.003 44 V HN 0.920 nan 8.190 nan 0.000 0.425 45 T N 2.009 116.613 114.554 0.083 0.000 2.802 45 T HA 0.279 4.629 4.350 -0.000 0.000 0.311 45 T C -1.368 173.365 174.700 0.055 0.000 1.405 45 T CA -0.834 61.304 62.100 0.064 0.000 1.016 45 T CB 1.641 70.546 68.868 0.062 0.000 1.352 45 T HN 0.872 nan 8.240 nan 0.000 0.498 46 D N 1.278 121.708 120.400 0.049 0.000 2.429 46 D HA -0.053 4.587 4.640 -0.000 0.000 0.233 46 D C 1.049 177.380 176.300 0.051 0.000 1.202 46 D CA -0.104 53.925 54.000 0.050 0.000 0.879 46 D CB 0.909 41.734 40.800 0.041 0.000 1.212 46 D HN 0.498 nan 8.370 nan 0.000 0.465 47 L N 0.250 121.506 121.223 0.056 0.000 2.711 47 L HA -0.075 4.265 4.340 -0.000 0.000 0.242 47 L C 1.819 178.709 176.870 0.033 0.000 1.153 47 L CA 0.426 55.296 54.840 0.051 0.000 0.898 47 L CB -0.929 41.175 42.059 0.075 0.000 1.044 47 L HN 0.402 nan 8.230 nan 0.000 0.437 48 S N -1.589 114.133 115.700 0.036 0.000 2.559 48 S HA 0.200 4.670 4.470 -0.000 0.000 0.226 48 S C 1.425 176.043 174.600 0.030 0.000 1.030 48 S CA 0.356 58.571 58.200 0.026 0.000 0.956 48 S CB 0.601 63.813 63.200 0.022 0.000 0.900 48 S HN 0.434 nan 8.310 nan 0.000 0.510 49 G N 1.997 110.827 108.800 0.050 0.000 2.323 49 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 49 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 49 G C 0.388 175.285 174.900 -0.006 0.000 1.040 49 G CA 0.585 45.720 45.100 0.058 0.000 0.942 49 G HN 0.590 nan 8.290 nan 0.000 0.506 50 R N -0.805 119.692 120.500 -0.005 0.000 2.509 50 R HA 0.166 4.506 4.340 -0.000 0.000 0.297 50 R C -0.233 176.058 176.300 -0.015 0.000 0.951 50 R CA -0.055 56.035 56.100 -0.017 0.000 1.103 50 R CB 0.494 30.789 30.300 -0.007 0.000 1.283 50 R HN 0.347 nan 8.270 nan 0.000 0.534 51 E N 1.136 121.331 120.200 -0.009 0.000 2.279 51 E HA 0.157 4.507 4.350 -0.000 0.000 0.252 51 E C -1.241 175.358 176.600 -0.002 0.000 0.894 51 E CA -0.284 56.115 56.400 -0.001 0.000 0.785 51 E CB 2.204 31.910 29.700 0.011 0.000 1.237 51 E HN -0.019 nan 8.360 nan 0.000 0.418 52 T N 3.659 118.211 114.554 -0.004 0.000 2.901 52 T HA 0.207 4.557 4.350 -0.000 0.000 0.301 52 T C 1.416 176.153 174.700 0.063 0.000 1.012 52 T CA 0.280 62.393 62.100 0.022 0.000 1.135 52 T CB 0.600 69.519 68.868 0.086 0.000 0.936 52 T HN 0.318 nan 8.240 nan 0.000 0.539 53 L N 2.588 123.868 121.223 0.095 0.000 3.076 53 L HA 0.397 4.737 4.340 -0.000 0.000 0.173 53 L C 0.199 177.127 176.870 0.096 0.000 1.343 53 L CA -0.307 54.580 54.840 0.078 0.000 0.894 53 L CB -0.243 41.857 42.059 0.068 0.000 1.372 53 L HN 0.304 nan 8.230 nan 0.000 0.565 54 V N 1.041 121.030 119.914 0.125 0.000 2.481 54 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 54 V C -0.185 175.977 176.094 0.114 0.000 1.042 54 V CA -0.475 61.880 62.300 0.092 0.000 0.928 54 V CB 1.432 33.293 31.823 0.064 0.000 0.986 54 V HN 0.413 nan 8.190 nan 0.000 0.462 55 R N 3.523 124.002 120.500 -0.035 0.000 2.713 55 R HA 0.602 4.942 4.340 -0.000 0.000 0.282 55 R C -2.376 173.800 176.300 -0.206 0.000 1.472 55 R CA -0.274 55.683 56.100 -0.238 0.000 1.060 55 R CB 1.677 31.767 30.300 -0.349 0.000 1.237 55 R HN 0.528 nan 8.270 nan 0.000 0.484 56 V N 3.470 123.276 119.914 -0.179 0.000 2.444 56 V HA 0.450 4.570 4.120 -0.000 0.000 0.294 56 V C 0.149 176.115 176.094 -0.214 0.000 1.022 56 V CA -0.659 61.539 62.300 -0.170 0.000 0.850 56 V CB 1.654 33.411 31.823 -0.110 0.000 0.992 56 V HN 0.822 nan 8.190 nan 0.000 0.426 57 T N 0.915 115.300 114.554 -0.282 0.000 2.888 57 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 57 T C 1.401 175.972 174.700 -0.215 0.000 1.017 57 T CA 0.117 62.010 62.100 -0.345 0.000 1.022 57 T CB 1.850 70.329 68.868 -0.649 0.000 1.013 57 T HN 0.753 nan 8.240 nan 0.000 0.465 58 G N 1.168 109.876 108.800 -0.154 0.000 2.507 58 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.221 58 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.221 58 G C 1.487 176.337 174.900 -0.084 0.000 1.119 58 G CA 0.836 45.879 45.100 -0.096 0.000 0.751 58 G HN 1.117 nan 8.290 nan 0.000 0.574 59 G N 0.685 109.420 108.800 -0.108 0.000 2.442 59 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 59 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 59 G C 1.800 176.655 174.900 -0.076 0.000 1.141 59 G CA 0.936 45.988 45.100 -0.079 0.000 0.763 59 G HN 0.478 nan 8.290 nan 0.000 0.554 60 M N -0.149 119.387 119.600 -0.108 0.000 2.630 60 M HA 0.132 4.612 4.480 -0.000 0.000 0.254 60 M C 1.869 178.128 176.300 -0.070 0.000 1.092 60 M CA 0.742 55.987 55.300 -0.090 0.000 1.087 60 M CB 0.212 32.743 32.600 -0.114 0.000 1.453 60 M HN -0.050 nan 8.290 nan 0.000 0.509 61 K N -0.341 120.017 120.400 -0.070 0.000 2.354 61 K HA 0.297 4.617 4.320 -0.000 0.000 0.194 61 K C 0.078 176.683 176.600 0.008 0.000 1.045 61 K CA 0.431 56.682 56.287 -0.060 0.000 1.026 61 K CB 0.909 33.334 32.500 -0.125 0.000 0.866 61 K HN 0.121 nan 8.250 nan 0.000 0.530 62 V N -0.076 119.853 119.914 0.025 0.000 3.182 62 V HA 0.263 4.383 4.120 -0.000 0.000 0.308 62 V C 0.683 176.799 176.094 0.037 0.000 1.240 62 V CA -0.860 61.481 62.300 0.068 0.000 1.063 62 V CB 2.459 34.350 31.823 0.113 0.000 1.076 62 V HN -0.157 nan 8.190 nan 0.000 0.446 63 K N 0.761 121.185 120.400 0.039 0.000 2.141 63 K HA 0.414 4.734 4.320 -0.000 0.000 0.202 63 K C 0.814 177.426 176.600 0.021 0.000 1.045 63 K CA 0.993 57.294 56.287 0.023 0.000 0.971 63 K CB 0.084 32.596 32.500 0.020 0.000 0.795 63 K HN 0.745 nan 8.250 nan 0.000 0.459 64 A N 2.466 125.301 122.820 0.026 0.000 2.404 64 A HA 0.037 4.357 4.320 -0.000 0.000 0.273 64 A C 0.124 177.725 177.584 0.029 0.000 1.144 64 A CA -0.347 51.705 52.037 0.024 0.000 0.806 64 A CB 0.171 19.185 19.000 0.023 0.000 1.080 64 A HN 0.162 nan 8.150 nan 0.000 0.509 65 D N 2.180 122.596 120.400 0.026 0.000 2.271 65 D HA -0.215 4.425 4.640 -0.000 0.000 0.207 65 D C 1.958 178.282 176.300 0.041 0.000 0.983 65 D CA 1.794 55.812 54.000 0.030 0.000 0.878 65 D CB 0.005 40.822 40.800 0.028 0.000 0.920 65 D HN 0.859 nan 8.370 nan 0.000 0.479 66 R N 0.824 121.348 120.500 0.041 0.000 2.153 66 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 66 R C 1.272 177.607 176.300 0.058 0.000 1.072 66 R CA 0.740 56.871 56.100 0.051 0.000 0.990 66 R CB -0.250 30.077 30.300 0.045 0.000 0.889 66 R HN 0.016 nan 8.270 nan 0.000 0.452 67 E N 2.137 122.369 120.200 0.053 0.000 2.502 67 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 67 E C 1.062 177.698 176.600 0.060 0.000 1.062 67 E CA 0.653 57.092 56.400 0.064 0.000 0.867 67 E CB 0.012 29.754 29.700 0.070 0.000 0.888 67 E HN 0.738 nan 8.360 nan 0.000 0.510 68 E N 0.550 120.778 120.200 0.048 0.000 2.510 68 E HA -0.105 4.245 4.350 -0.000 0.000 0.202 68 E C 1.576 178.197 176.600 0.035 0.000 1.072 68 E CA 0.843 57.263 56.400 0.033 0.000 0.883 68 E CB 0.115 29.833 29.700 0.031 0.000 0.818 68 E HN 0.025 nan 8.360 nan 0.000 0.548 69 S N 0.061 115.788 115.700 0.046 0.000 2.826 69 S HA 0.115 4.585 4.470 -0.000 0.000 0.193 69 S C 0.050 174.664 174.600 0.022 0.000 0.838 69 S CA 0.491 58.709 58.200 0.031 0.000 0.844 69 S CB -0.166 63.061 63.200 0.045 0.000 0.816 69 S HN 0.361 nan 8.310 nan 0.000 0.626 70 S N 2.232 117.958 115.700 0.045 0.000 3.619 70 S HA -0.100 4.370 4.470 -0.000 0.000 0.844 70 S C -2.345 172.282 174.600 0.045 0.000 1.403 70 S CA 0.708 58.946 58.200 0.064 0.000 0.944 70 S CB -1.000 62.269 63.200 0.116 0.000 0.365 70 S HN 0.514 nan 8.310 nan 0.000 0.423 71 P HA 0.062 nan 4.420 nan 0.000 0.220 71 P C 1.277 178.622 177.300 0.075 0.000 1.154 71 P CA 0.578 63.708 63.100 0.049 0.000 0.830 71 P CB -0.012 31.722 31.700 0.058 0.000 0.803 72 Y N 1.588 121.885 120.300 -0.006 0.000 2.114 72 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 72 Y C 2.337 178.230 175.900 -0.011 0.000 1.143 72 Y CA 1.773 59.869 58.100 -0.007 0.000 1.135 72 Y CB -1.165 37.293 38.460 -0.004 0.000 0.980 72 Y HN -0.130 nan 8.280 nan 0.000 0.499 73 A N 0.420 123.195 122.820 -0.075 0.000 2.024 73 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 73 A C 2.362 179.845 177.584 -0.168 0.000 1.164 73 A CA 1.838 53.773 52.037 -0.170 0.000 0.643 73 A CB -1.394 17.585 19.000 -0.036 0.000 0.806 73 A HN 0.638 nan 8.150 nan 0.000 0.451 74 A N -1.118 121.638 122.820 -0.107 0.000 1.970 74 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 74 A C 2.195 179.718 177.584 -0.103 0.000 1.170 74 A CA 1.426 53.413 52.037 -0.083 0.000 0.645 74 A CB -0.404 18.567 19.000 -0.048 0.000 0.816 74 A HN 0.512 nan 8.150 nan 0.000 0.447 75 M N -0.798 118.723 119.600 -0.132 0.000 2.064 75 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 75 M C 2.458 178.659 176.300 -0.164 0.000 1.073 75 M CA 1.404 56.630 55.300 -0.123 0.000 1.124 75 M CB -0.259 32.275 32.600 -0.111 0.000 1.326 75 M HN 0.375 nan 8.290 nan 0.000 0.410 76 Q N -0.203 119.424 119.800 -0.289 0.000 2.050 76 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 76 Q C 2.079 177.979 176.000 -0.168 0.000 0.980 76 Q CA 1.925 57.570 55.803 -0.262 0.000 0.840 76 Q CB -0.830 27.662 28.738 -0.410 0.000 0.898 76 Q HN 0.594 nan 8.270 nan 0.000 0.424 77 A N 0.856 123.579 122.820 -0.161 0.000 2.015 77 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 77 A C 2.255 179.790 177.584 -0.082 0.000 1.163 77 A CA 1.591 53.558 52.037 -0.116 0.000 0.646 77 A CB -0.422 18.508 19.000 -0.116 0.000 0.806 77 A HN 0.350 nan 8.150 nan 0.000 0.448 78 A N -0.271 122.503 122.820 -0.077 0.000 1.843 78 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 78 A C 2.109 179.668 177.584 -0.041 0.000 1.202 78 A CA 1.241 53.250 52.037 -0.048 0.000 0.607 78 A CB -0.562 18.413 19.000 -0.043 0.000 0.847 78 A HN 0.439 nan 8.150 nan 0.000 0.445 79 I N -0.266 120.273 120.570 -0.052 0.000 2.361 79 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 79 I C 1.716 177.811 176.117 -0.038 0.000 1.133 79 I CA 1.623 62.899 61.300 -0.040 0.000 1.413 79 I CB -0.152 37.822 38.000 -0.043 0.000 1.073 79 I HN 0.305 nan 8.210 nan 0.000 0.424 80 D N -0.272 120.097 120.400 -0.051 0.000 2.144 80 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 80 D C 2.178 178.460 176.300 -0.030 0.000 0.984 80 D CA 1.069 55.042 54.000 -0.045 0.000 0.834 80 D CB 0.113 40.876 40.800 -0.061 0.000 0.955 80 D HN 0.154 nan 8.370 nan 0.000 0.465 81 V N -0.297 119.601 119.914 -0.027 0.000 2.379 81 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 81 V C 2.479 178.572 176.094 -0.002 0.000 1.044 81 V CA 0.843 63.137 62.300 -0.010 0.000 1.036 81 V CB -0.355 31.467 31.823 -0.001 0.000 0.664 81 V HN 0.088 nan 8.190 nan 0.000 0.453 82 V N 1.000 120.911 119.914 -0.005 0.000 2.282 82 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 82 V C 2.392 178.485 176.094 -0.001 0.000 1.057 82 V CA 2.266 64.565 62.300 -0.001 0.000 1.032 82 V CB -0.936 30.884 31.823 -0.005 0.000 0.645 82 V HN 0.573 nan 8.190 nan 0.000 0.447 83 N N 0.467 119.164 118.700 -0.005 0.000 2.043 83 N HA -0.212 4.528 4.740 -0.000 0.000 0.193 83 N C 1.993 177.505 175.510 0.002 0.000 1.037 83 N CA 1.713 54.761 53.050 -0.003 0.000 0.851 83 N CB -0.602 37.881 38.487 -0.007 0.000 1.027 83 N HN 0.332 nan 8.380 nan 0.000 0.422 84 R N 1.202 121.703 120.500 0.001 0.000 2.127 84 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 84 R C 2.146 178.456 176.300 0.016 0.000 1.134 84 R CA 1.110 57.214 56.100 0.007 0.000 0.975 84 R CB -1.183 29.119 30.300 0.003 0.000 0.865 84 R HN 0.289 nan 8.270 nan 0.000 0.447 85 C N 0.285 119.594 119.300 0.015 0.000 2.457 85 C HA 0.078 4.538 4.460 -0.000 0.000 0.278 85 C C 2.114 177.113 174.990 0.016 0.000 1.309 85 C CA 0.720 59.749 59.018 0.019 0.000 1.735 85 C CB -0.531 27.220 27.740 0.017 0.000 1.992 85 C HN 0.522 nan 8.230 nan 0.000 0.493 86 K N 0.570 120.976 120.400 0.010 0.000 2.280 86 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 86 K C 1.632 178.240 176.600 0.014 0.000 1.047 86 K CA 1.287 57.578 56.287 0.006 0.000 0.942 86 K CB -0.143 32.358 32.500 0.002 0.000 0.739 86 K HN 0.618 nan 8.250 nan 0.000 0.457 87 E N 0.599 120.813 120.200 0.022 0.000 2.230 87 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 87 E C 1.556 178.189 176.600 0.056 0.000 0.987 87 E CA 0.469 56.892 56.400 0.037 0.000 0.841 87 E CB 0.133 29.856 29.700 0.039 0.000 0.783 87 E HN 0.215 nan 8.360 nan 0.000 0.481 88 L N 0.364 121.616 121.223 0.049 0.000 2.552 88 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 88 L C 0.502 177.400 176.870 0.047 0.000 1.146 88 L CA 0.397 55.273 54.840 0.061 0.000 0.858 88 L CB -0.158 41.930 42.059 0.049 0.000 0.969 88 L HN 0.049 nan 8.230 nan 0.000 0.451 89 K N -0.135 120.282 120.400 0.028 0.000 3.379 89 K HA -0.148 4.172 4.320 -0.000 0.000 0.300 89 K C -0.253 176.345 176.600 -0.002 0.000 1.302 89 K CA 0.501 56.794 56.287 0.010 0.000 0.877 89 K CB -1.634 30.871 32.500 0.009 0.000 1.343 89 K HN 0.256 nan 8.250 nan 0.000 0.488 90 I N 1.713 122.285 120.570 0.003 0.000 2.359 90 I HA 0.124 4.294 4.170 -0.000 0.000 0.294 90 I C 1.271 177.377 176.117 -0.017 0.000 0.987 90 I CA -0.611 60.685 61.300 -0.006 0.000 1.225 90 I CB 1.128 39.138 38.000 0.016 0.000 1.366 90 I HN 0.161 nan 8.210 nan 0.000 0.466 91 N N 4.402 123.075 118.700 -0.046 0.000 2.397 91 N HA 0.149 4.889 4.740 -0.000 0.000 0.190 91 N C 0.165 175.645 175.510 -0.050 0.000 1.099 91 N CA -0.085 52.935 53.050 -0.050 0.000 0.876 91 N CB 0.650 39.096 38.487 -0.069 0.000 1.143 91 N HN 0.502 nan 8.380 nan 0.000 0.468 92 A N 1.263 124.035 122.820 -0.080 0.000 2.317 92 A HA 0.744 5.064 4.320 -0.000 0.000 0.327 92 A C -0.801 176.871 177.584 0.146 0.000 1.178 92 A CA -0.594 51.428 52.037 -0.026 0.000 0.817 92 A CB 0.823 19.624 19.000 -0.332 0.000 1.189 92 A HN 0.209 nan 8.150 nan 0.000 0.489 93 L N 2.887 124.195 121.223 0.142 0.000 2.410 93 L HA 0.389 4.729 4.340 -0.000 0.000 0.270 93 L C -0.747 176.133 176.870 0.017 0.000 0.983 93 L CA -0.905 53.976 54.840 0.068 0.000 0.822 93 L CB 1.901 43.985 42.059 0.041 0.000 1.285 93 L HN 0.702 nan 8.230 nan 0.000 0.409 94 H N 3.738 122.757 119.070 -0.085 0.000 2.525 94 H HA 0.515 5.071 4.556 -0.000 0.000 0.339 94 H C -0.407 174.830 175.328 -0.151 0.000 1.109 94 H CA -0.179 55.747 56.048 -0.203 0.000 1.352 94 H CB 1.568 31.124 29.762 -0.343 0.000 1.461 94 H HN 0.385 nan 8.280 nan 0.000 0.533 95 I N 2.696 123.275 120.570 0.014 0.000 2.406 95 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 95 I C -0.195 175.885 176.117 -0.063 0.000 0.999 95 I CA -1.029 60.251 61.300 -0.033 0.000 1.124 95 I CB 1.330 39.327 38.000 -0.005 0.000 1.289 95 I HN 0.061 nan 8.210 nan 0.000 0.441 96 K N 6.491 126.843 120.400 -0.080 0.000 2.449 96 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 96 K C -1.107 175.498 176.600 0.009 0.000 0.989 96 K CA -0.717 55.545 56.287 -0.041 0.000 0.916 96 K CB 2.297 34.782 32.500 -0.024 0.000 1.136 96 K HN 0.487 nan 8.250 nan 0.000 0.439 97 L N 3.940 125.164 121.223 0.002 0.000 2.309 97 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 97 L C 0.029 176.901 176.870 0.003 0.000 1.036 97 L CA 0.050 54.894 54.840 0.006 0.000 0.806 97 L CB 0.795 42.851 42.059 -0.005 0.000 1.220 97 L HN 0.701 nan 8.230 nan 0.000 0.429 98 R N 4.015 124.515 120.500 -0.001 0.000 3.080 98 R HA 1.028 5.368 4.340 -0.000 0.000 0.248 98 R C -1.600 174.682 176.300 -0.031 0.000 1.324 98 R CA -0.693 55.399 56.100 -0.013 0.000 1.036 98 R CB 1.272 31.562 30.300 -0.015 0.000 1.360 98 R HN 0.765 nan 8.270 nan 0.000 0.479 99 A N 0.701 123.501 122.820 -0.034 0.000 1.943 99 A HA 0.231 4.551 4.320 -0.000 0.000 0.293 99 A C -0.939 176.634 177.584 -0.018 0.000 1.143 99 A CA -0.787 51.227 52.037 -0.038 0.000 0.916 99 A CB 0.335 19.320 19.000 -0.025 0.000 1.297 99 A HN 0.711 nan 8.150 nan 0.000 0.372 100 K N 1.350 121.726 120.400 -0.042 0.000 4.314 100 K HA -0.253 4.067 4.320 -0.000 0.000 0.270 100 K C 1.592 178.191 176.600 -0.001 0.000 0.728 100 K CA 0.768 57.038 56.287 -0.028 0.000 0.585 100 K CB -0.680 31.812 32.500 -0.014 0.000 2.031 100 K HN 1.130 nan 8.250 nan 0.000 0.404 101 G N 1.608 110.404 108.800 -0.007 0.000 2.545 101 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 101 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 101 G C 1.294 176.197 174.900 0.005 0.000 1.218 101 G CA 1.076 46.179 45.100 0.004 0.000 0.787 101 G HN 0.731 nan 8.290 nan 0.000 0.571 102 G N -0.447 108.351 108.800 -0.004 0.000 3.152 102 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.407 102 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.407 102 G C 0.888 175.789 174.900 0.002 0.000 0.933 102 G CA 2.189 47.287 45.100 -0.003 0.000 0.773 102 G HN 1.159 nan 8.290 nan 0.000 1.074 103 V N 1.384 121.301 119.914 0.005 0.000 2.940 103 V HA 0.381 4.501 4.120 -0.000 0.000 0.366 103 V C -0.109 175.993 176.094 0.012 0.000 1.353 103 V CA 0.043 62.346 62.300 0.007 0.000 1.232 103 V CB 0.510 32.335 31.823 0.003 0.000 1.278 103 V HN 0.471 nan 8.190 nan 0.000 0.546 104 E N 0.630 120.842 120.200 0.020 0.000 2.320 104 E HA 0.375 4.725 4.350 -0.000 0.000 0.264 104 E C 0.212 176.842 176.600 0.051 0.000 0.923 104 E CA -0.464 55.957 56.400 0.034 0.000 0.796 104 E CB 1.736 31.463 29.700 0.044 0.000 1.262 104 E HN 0.338 nan 8.360 nan 0.000 0.428 105 T N -0.084 114.510 114.554 0.068 0.000 2.476 105 T HA -0.092 4.258 4.350 -0.000 0.000 0.236 105 T C 0.626 175.396 174.700 0.117 0.000 1.100 105 T CA 0.267 62.423 62.100 0.094 0.000 1.485 105 T CB -0.620 68.327 68.868 0.132 0.000 1.093 105 T HN 0.320 nan 8.240 nan 0.000 0.495 106 K N 2.189 122.635 120.400 0.076 0.000 2.687 106 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 106 K C 0.731 177.376 176.600 0.075 0.000 1.018 106 K CA 0.470 56.793 56.287 0.060 0.000 1.035 106 K CB -0.103 32.420 32.500 0.037 0.000 0.834 106 K HN 0.741 nan 8.250 nan 0.000 0.496 107 Q N 1.751 121.628 119.800 0.128 0.000 2.241 107 Q HA 0.226 4.566 4.340 -0.000 0.000 0.254 107 Q C -2.305 173.769 176.000 0.122 0.000 0.917 107 Q CA -2.471 53.421 55.803 0.149 0.000 0.919 107 Q CB 0.873 29.750 28.738 0.231 0.000 1.237 107 Q HN 0.010 nan 8.270 nan 0.000 0.434 108 P HA -0.058 nan 4.420 nan 0.000 0.269 108 P C -0.002 177.149 177.300 -0.249 0.000 1.209 108 P CA 0.144 63.199 63.100 -0.075 0.000 0.776 108 P CB 0.772 32.437 31.700 -0.059 0.000 0.876 109 G N 2.575 111.102 108.800 -0.455 0.000 2.441 109 G HA2 0.131 4.091 3.960 -0.000 0.000 0.258 109 G HA3 0.131 4.091 3.960 -0.000 0.000 0.258 109 G C -1.395 173.020 174.900 -0.808 0.000 1.487 109 G CA -0.186 44.317 45.100 -0.995 0.000 1.058 109 G HN 0.404 nan 8.290 nan 0.000 0.552 110 P HA 0.116 nan 4.420 nan 0.000 0.219 110 P C 1.476 178.660 177.300 -0.194 0.000 1.129 110 P CA 0.995 63.874 63.100 -0.369 0.000 0.910 110 P CB 0.319 31.847 31.700 -0.288 0.000 0.853 111 G N 0.180 108.873 108.800 -0.178 0.000 3.186 111 G HA2 0.176 4.136 3.960 -0.000 0.000 0.214 111 G HA3 0.176 4.136 3.960 -0.000 0.000 0.214 111 G C 1.143 175.992 174.900 -0.085 0.000 1.222 111 G CA 0.624 45.666 45.100 -0.096 0.000 0.921 111 G HN 0.372 nan 8.290 nan 0.000 0.504 112 A N 1.042 123.796 122.820 -0.109 0.000 1.922 112 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 112 A C 2.210 179.766 177.584 -0.047 0.000 1.370 112 A CA 1.323 53.313 52.037 -0.078 0.000 0.627 112 A CB -0.446 18.495 19.000 -0.099 0.000 1.060 112 A HN 0.438 nan 8.150 nan 0.000 0.487 113 Q N -0.231 119.541 119.800 -0.046 0.000 2.368 113 Q HA -0.079 4.261 4.340 -0.000 0.000 0.210 113 Q C 1.742 177.731 176.000 -0.018 0.000 0.982 113 Q CA 2.114 57.902 55.803 -0.024 0.000 0.884 113 Q CB -0.456 28.272 28.738 -0.017 0.000 0.933 113 Q HN 0.417 nan 8.270 nan 0.000 0.460 114 S N -0.405 115.279 115.700 -0.026 0.000 2.362 114 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 114 S C 1.914 176.502 174.600 -0.019 0.000 1.032 114 S CA 0.788 58.977 58.200 -0.018 0.000 0.973 114 S CB -0.510 62.677 63.200 -0.021 0.000 0.849 114 S HN 0.648 nan 8.310 nan 0.000 0.465 115 A N 2.161 124.967 122.820 -0.024 0.000 1.851 115 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 115 A C 2.183 179.760 177.584 -0.011 0.000 1.195 115 A CA 1.669 53.694 52.037 -0.019 0.000 0.622 115 A CB -1.215 17.777 19.000 -0.012 0.000 0.831 115 A HN 0.569 nan 8.150 nan 0.000 0.444 116 L N -0.986 120.233 121.223 -0.006 0.000 1.963 116 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 116 L C 2.746 179.616 176.870 -0.000 0.000 1.076 116 L CA 2.103 56.943 54.840 -0.000 0.000 0.772 116 L CB -0.462 41.597 42.059 0.001 0.000 0.892 116 L HN 0.377 nan 8.230 nan 0.000 0.435 117 R N -0.274 120.225 120.500 -0.002 0.000 2.165 117 R HA -0.277 4.063 4.340 -0.000 0.000 0.254 117 R C 2.090 178.390 176.300 -0.001 0.000 1.153 117 R CA 1.941 58.041 56.100 0.000 0.000 0.971 117 R CB -0.897 29.403 30.300 0.001 0.000 0.878 117 R HN 0.667 nan 8.270 nan 0.000 0.449 118 A N 0.345 123.161 122.820 -0.007 0.000 1.930 118 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 118 A C 2.108 179.687 177.584 -0.008 0.000 1.175 118 A CA 0.943 52.973 52.037 -0.011 0.000 0.627 118 A CB -0.259 18.726 19.000 -0.024 0.000 0.815 118 A HN 0.125 nan 8.150 nan 0.000 0.443 119 L N -0.485 120.736 121.223 -0.005 0.000 2.056 119 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 119 L C 2.938 179.810 176.870 0.003 0.000 1.078 119 L CA 1.781 56.621 54.840 0.000 0.000 0.749 119 L CB -1.276 40.787 42.059 0.006 0.000 0.901 119 L HN 0.393 nan 8.230 nan 0.000 0.433 120 A N 0.401 123.224 122.820 0.005 0.000 1.873 120 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 120 A C 2.403 179.989 177.584 0.003 0.000 1.186 120 A CA 1.602 53.643 52.037 0.007 0.000 0.616 120 A CB -0.463 18.543 19.000 0.009 0.000 0.823 120 A HN 0.506 nan 8.150 nan 0.000 0.442 121 R N 0.470 120.972 120.500 0.002 0.000 2.070 121 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 121 R C 1.827 178.127 176.300 -0.000 0.000 1.137 121 R CA 1.942 58.043 56.100 0.002 0.000 0.945 121 R CB -1.134 29.167 30.300 0.002 0.000 0.845 121 R HN 0.472 nan 8.270 nan 0.000 0.430 122 S N -0.195 115.503 115.700 -0.002 0.000 2.981 122 S HA 0.229 4.699 4.470 -0.000 0.000 0.235 122 S C 1.090 175.688 174.600 -0.004 0.000 0.983 122 S CA 0.078 58.275 58.200 -0.004 0.000 1.051 122 S CB -0.341 62.854 63.200 -0.007 0.000 0.814 122 S HN 0.851 nan 8.310 nan 0.000 0.518 123 G N 1.327 110.126 108.800 -0.003 0.000 4.240 123 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 123 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 123 G C 0.119 175.017 174.900 -0.004 0.000 1.712 123 G CA -0.342 44.755 45.100 -0.004 0.000 1.374 123 G HN 0.505 nan 8.290 nan 0.000 0.631 124 M N 1.444 121.042 119.600 -0.004 0.000 2.069 124 M HA -0.096 4.384 4.480 -0.000 0.000 0.472 124 M C 0.562 176.863 176.300 0.002 0.000 0.975 124 M CA 1.255 56.555 55.300 -0.001 0.000 0.568 124 M CB -0.532 32.072 32.600 0.006 0.000 1.800 124 M HN 0.591 nan 8.290 nan 0.000 0.564 125 K N 3.822 124.221 120.400 -0.002 0.000 2.130 125 K HA 0.675 4.995 4.320 -0.000 0.000 0.268 125 K C -0.336 176.290 176.600 0.043 0.000 0.983 125 K CA -0.586 55.703 56.287 0.004 0.000 0.893 125 K CB 1.165 33.644 32.500 -0.035 0.000 1.066 125 K HN 0.537 nan 8.250 nan 0.000 0.450 126 I N 2.157 122.766 120.570 0.065 0.000 2.355 126 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 126 I C 0.926 177.141 176.117 0.164 0.000 0.999 126 I CA -0.571 60.788 61.300 0.098 0.000 1.163 126 I CB 1.550 39.588 38.000 0.064 0.000 1.316 126 I HN 0.764 nan 8.210 nan 0.000 0.454 127 G N 5.897 114.844 108.800 0.245 0.000 2.608 127 G HA2 0.226 4.186 3.960 -0.000 0.000 0.212 127 G HA3 0.226 4.186 3.960 -0.000 0.000 0.212 127 G C 0.253 175.291 174.900 0.230 0.000 1.572 127 G CA -0.355 44.943 45.100 0.331 0.000 1.064 127 G HN 0.487 nan 8.290 nan 0.000 0.556 128 R N -1.308 119.322 120.500 0.216 0.000 2.637 128 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 128 R C -0.553 175.747 176.300 0.000 0.000 1.089 128 R CA 0.035 56.150 56.100 0.026 0.000 1.177 128 R CB 0.557 30.783 30.300 -0.123 0.000 1.091 128 R HN 0.348 nan 8.270 nan 0.000 0.540 129 I N -0.246 120.310 120.570 -0.023 0.000 2.447 129 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 129 I C -0.157 175.934 176.117 -0.042 0.000 1.023 129 I CA -0.411 60.874 61.300 -0.024 0.000 1.083 129 I CB 1.953 39.951 38.000 -0.003 0.000 1.245 129 I HN 0.392 nan 8.210 nan 0.000 0.434 130 E N 3.325 123.494 120.200 -0.052 0.000 2.299 130 E HA 0.376 4.726 4.350 -0.000 0.000 0.260 130 E C -1.392 175.190 176.600 -0.029 0.000 0.944 130 E CA -0.849 55.522 56.400 -0.048 0.000 0.815 130 E CB 2.260 31.921 29.700 -0.065 0.000 1.252 130 E HN 0.535 nan 8.360 nan 0.000 0.418 131 D N 1.172 121.559 120.400 -0.022 0.000 2.481 131 D HA 0.235 4.875 4.640 -0.000 0.000 0.246 131 D C -1.062 175.231 176.300 -0.011 0.000 1.109 131 D CA -0.544 53.449 54.000 -0.013 0.000 0.845 131 D CB 1.475 42.270 40.800 -0.009 0.000 1.160 131 D HN 0.100 nan 8.370 nan 0.000 0.534 132 V N 3.510 123.420 119.914 -0.005 0.000 2.759 132 V HA 0.179 4.299 4.120 -0.000 0.000 0.342 132 V C 0.369 176.460 176.094 -0.004 0.000 1.228 132 V CA -0.514 61.784 62.300 -0.004 0.000 1.302 132 V CB 0.410 32.236 31.823 0.006 0.000 1.496 132 V HN 0.518 nan 8.190 nan 0.000 0.628 133 T N 4.588 119.139 114.554 -0.005 0.000 2.761 133 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 133 T C -2.063 172.634 174.700 -0.005 0.000 0.934 133 T CA -0.902 61.195 62.100 -0.006 0.000 1.091 133 T CB 1.060 69.929 68.868 0.001 0.000 0.896 133 T HN 0.287 nan 8.240 nan 0.000 0.515 134 P HA 0.152 nan 4.420 nan 0.000 0.263 134 P C -0.387 176.910 177.300 -0.005 0.000 1.345 134 P CA -0.021 63.074 63.100 -0.009 0.000 1.119 134 P CB -0.114 31.577 31.700 -0.014 0.000 1.363 135 I N 6.566 127.134 120.570 -0.003 0.000 2.441 135 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 135 I C -1.053 175.062 176.117 -0.002 0.000 1.049 135 I CA -1.860 59.440 61.300 -0.000 0.000 1.381 135 I CB 0.906 38.906 38.000 0.001 0.000 1.409 135 I HN 0.221 nan 8.210 nan 0.000 0.523 136 P HA 0.283 nan 4.420 nan 0.000 0.280 136 P C 0.035 177.333 177.300 -0.002 0.000 1.272 136 P CA -0.400 62.698 63.100 -0.003 0.000 0.819 136 P CB 1.652 33.351 31.700 -0.002 0.000 1.122 137 T N -0.480 114.073 114.554 -0.003 0.000 2.953 137 T HA -0.026 4.324 4.350 -0.000 0.000 0.247 137 T C 0.908 175.607 174.700 -0.002 0.000 1.029 137 T CA 1.595 63.693 62.100 -0.002 0.000 1.144 137 T CB -0.347 68.519 68.868 -0.003 0.000 0.870 137 T HN 0.671 nan 8.240 nan 0.000 0.446 138 D N 0.524 120.923 120.400 -0.002 0.000 2.567 138 D HA 0.512 5.152 4.640 -0.000 0.000 0.272 138 D C 0.093 176.392 176.300 -0.001 0.000 1.208 138 D CA -0.337 53.662 54.000 -0.002 0.000 1.046 138 D CB -0.010 40.788 40.800 -0.002 0.000 0.949 138 D HN 0.166 nan 8.370 nan 0.000 0.264 139 S N -3.602 112.097 115.700 -0.002 0.000 2.703 139 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 139 S C -1.829 172.770 174.600 -0.001 0.000 0.972 139 S CA -0.762 57.437 58.200 -0.001 0.000 0.949 139 S CB 0.796 63.996 63.200 -0.001 0.000 1.209 139 S HN 0.611 nan 8.310 nan 0.000 0.464 140 T N 1.315 115.869 114.554 -0.001 0.000 2.952 140 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 140 T C -0.646 174.053 174.700 -0.001 0.000 1.064 140 T CA -0.934 61.166 62.100 -0.001 0.000 1.008 140 T CB 1.615 70.482 68.868 -0.002 0.000 1.078 140 T HN 0.616 nan 8.240 nan 0.000 0.459 141 R N 3.157 123.657 120.500 -0.001 0.000 3.924 141 R HA -0.073 4.267 4.340 -0.000 0.000 0.279 141 R C 0.829 177.128 176.300 -0.001 0.000 0.562 141 R CA 0.438 56.538 56.100 -0.001 0.000 1.007 141 R CB -0.592 29.707 30.300 -0.002 0.000 0.920 141 R HN 0.484 nan 8.270 nan 0.000 0.332 142 R N 2.727 123.226 120.500 -0.001 0.000 3.371 142 R HA -0.113 4.227 4.340 -0.000 0.000 0.268 142 R C 0.257 176.556 176.300 -0.001 0.000 1.028 142 R CA 0.946 57.045 56.100 -0.001 0.000 1.150 142 R CB -0.041 30.258 30.300 -0.002 0.000 1.064 142 R HN 0.819 nan 8.270 nan 0.000 0.503 143 E N -0.141 120.058 120.200 -0.001 0.000 2.408 143 E HA 0.265 4.615 4.350 -0.000 0.000 0.259 143 E C 0.634 177.231 176.600 -0.004 0.000 1.110 143 E CA -0.131 56.268 56.400 -0.001 0.000 0.929 143 E CB 0.195 29.893 29.700 -0.002 0.000 0.971 143 E HN 0.691 nan 8.360 nan 0.000 0.438 144 G N 0.820 109.617 108.800 -0.004 0.000 2.622 144 G HA2 0.062 4.022 3.960 -0.000 0.000 0.272 144 G HA3 0.062 4.022 3.960 -0.000 0.000 0.272 144 G C 0.168 175.065 174.900 -0.005 0.000 1.308 144 G CA -0.334 44.762 45.100 -0.006 0.000 0.919 144 G HN 1.260 nan 8.290 nan 0.000 0.565 145 G N -2.732 106.064 108.800 -0.006 0.000 2.733 145 G HA2 0.696 4.656 3.960 -0.000 0.000 0.297 145 G HA3 0.696 4.656 3.960 -0.000 0.000 0.297 145 G C 0.058 174.955 174.900 -0.006 0.000 1.452 145 G CA 0.645 45.742 45.100 -0.005 0.000 0.940 145 G HN 1.887 nan 8.290 nan 0.000 0.547 146 R N -0.076 120.421 120.500 -0.006 0.000 1.258 146 R HA -0.284 4.056 4.340 -0.000 0.000 0.031 146 R C 1.793 178.089 176.300 -0.007 0.000 0.958 146 R CA 3.113 59.209 56.100 -0.006 0.000 1.916 146 R CB -1.241 29.056 30.300 -0.005 0.000 0.240 146 R HN 0.620 nan 8.270 nan 0.000 0.707 147 R N -0.441 120.054 120.500 -0.008 0.000 2.279 147 R HA 0.354 4.694 4.340 -0.000 0.000 0.195 147 R C 0.933 177.226 176.300 -0.012 0.000 0.905 147 R CA 0.445 56.539 56.100 -0.010 0.000 1.044 147 R CB 0.912 31.207 30.300 -0.009 0.000 1.056 147 R HN 0.601 nan 8.270 nan 0.000 0.535 148 G N 1.922 110.715 108.800 -0.012 0.000 2.806 148 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.236 148 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.236 148 G C -0.710 174.180 174.900 -0.017 0.000 1.387 148 G CA -0.363 44.728 45.100 -0.014 0.000 0.884 148 G HN 0.349 nan 8.290 nan 0.000 0.560 149 R N 0.267 120.755 120.500 -0.020 0.000 2.614 149 R HA 0.143 4.483 4.340 -0.000 0.000 0.335 149 R C 0.619 176.905 176.300 -0.023 0.000 0.859 149 R CA 0.974 57.060 56.100 -0.023 0.000 1.123 149 R CB -0.040 30.242 30.300 -0.031 0.000 0.887 149 R HN 0.481 nan 8.270 nan 0.000 0.407 150 R N 4.457 124.946 120.500 -0.018 0.000 2.337 150 R HA 0.480 4.820 4.340 -0.000 0.000 0.319 150 R C -1.192 175.099 176.300 -0.016 0.000 0.954 150 R CA -0.801 55.289 56.100 -0.017 0.000 0.840 150 R CB 1.129 31.421 30.300 -0.013 0.000 1.164 150 R HN 0.471 nan 8.270 nan 0.000 0.472 151 L N 0.000 121.212 121.223 -0.018 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 151 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502