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 2b66_1_H DATA FIRST_RESID 7 DATA SEQUENCE PIEIPAGVTV TVNGNTVTVK GPKGELTRTF HPDMTITVEG NVITVTRPSD DATA SEQUENCE EKHHRALHGT TRSLLANMVE GVSKGYEKAL ELVGVGYRAS KQGKKLVLSV DATA SEQUENCE GYSHPVEIEP EEGLEIEVPS QTKIIVKGAD KQRVGELAAN IRAVRPPEPY DATA SEQUENCE KGKGIRYEGE LVRL 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.294 177.300 -0.010 0.000 1.155 7 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 I N 0.357 120.917 120.570 -0.017 0.000 3.747 8 I HA 0.554 4.724 4.170 0.000 0.000 0.292 8 I C -0.262 175.844 176.117 -0.019 0.000 1.173 8 I CA -1.148 60.143 61.300 -0.014 0.000 1.233 8 I CB 1.404 39.397 38.000 -0.011 0.000 1.254 8 I HN 0.340 nan 8.210 nan 0.000 0.419 9 E N 0.594 120.783 120.200 -0.019 0.000 2.433 9 E HA 0.747 5.097 4.350 0.000 0.000 0.264 9 E C -1.192 175.394 176.600 -0.023 0.000 0.960 9 E CA -0.737 55.651 56.400 -0.020 0.000 0.866 9 E CB 2.608 32.299 29.700 -0.016 0.000 1.615 9 E HN 0.484 nan 8.360 nan 0.000 0.442 10 I N 0.039 120.596 120.570 -0.021 0.000 2.860 10 I HA 0.218 4.388 4.170 0.000 0.000 0.297 10 I C -2.386 173.722 176.117 -0.016 0.000 1.625 10 I CA -1.510 59.778 61.300 -0.020 0.000 0.773 10 I CB 0.778 38.762 38.000 -0.025 0.000 1.973 10 I HN 0.348 nan 8.210 nan 0.000 0.588 11 P HA -0.206 nan 4.420 nan 0.000 0.223 11 P C 0.425 177.718 177.300 -0.011 0.000 1.031 11 P CA 0.842 63.934 63.100 -0.013 0.000 0.993 11 P CB 0.260 31.951 31.700 -0.015 0.000 0.599 12 A N -1.207 121.607 122.820 -0.010 0.000 2.253 12 A HA 0.543 4.863 4.320 0.000 0.000 0.316 12 A C 1.007 178.587 177.584 -0.006 0.000 1.327 12 A CA 0.236 52.268 52.037 -0.008 0.000 0.917 12 A CB -0.146 18.849 19.000 -0.008 0.000 1.162 12 A HN 0.719 nan 8.150 nan 0.000 0.535 13 G N 1.363 110.160 108.800 -0.005 0.000 2.213 13 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 13 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 13 G C 0.485 175.384 174.900 -0.001 0.000 0.991 13 G CA 0.031 45.130 45.100 -0.002 0.000 0.629 13 G HN 1.356 nan 8.290 nan 0.000 0.517 14 V N 3.003 122.915 119.914 -0.003 0.000 2.248 14 V HA 0.202 4.322 4.120 0.000 0.000 0.230 14 V C 1.595 177.687 176.094 -0.003 0.000 1.383 14 V CA 1.431 63.730 62.300 -0.002 0.000 1.442 14 V CB -0.793 31.025 31.823 -0.008 0.000 1.472 14 V HN 0.673 nan 8.190 nan 0.000 0.490 15 T N 4.110 118.665 114.554 0.002 0.000 2.822 15 T HA 0.161 4.511 4.350 0.000 0.000 0.288 15 T C -0.318 174.384 174.700 0.003 0.000 0.991 15 T CA 0.038 62.140 62.100 0.003 0.000 1.176 15 T CB 0.096 68.969 68.868 0.007 0.000 0.951 15 T HN 0.295 nan 8.240 nan 0.000 0.526 16 V N 5.896 125.809 119.914 -0.002 0.000 2.483 16 V HA 0.493 4.613 4.120 0.000 0.000 0.297 16 V C 0.121 176.214 176.094 -0.001 0.000 1.027 16 V CA -0.772 61.525 62.300 -0.006 0.000 0.855 16 V CB 2.206 34.015 31.823 -0.023 0.000 0.995 16 V HN 1.010 nan 8.190 nan 0.000 0.424 17 T N 4.105 118.665 114.554 0.010 0.000 2.985 17 T HA 0.352 4.702 4.350 0.000 0.000 0.315 17 T C -0.430 174.288 174.700 0.029 0.000 1.001 17 T CA -0.315 61.795 62.100 0.017 0.000 1.016 17 T CB 1.405 70.286 68.868 0.022 0.000 0.993 17 T HN 0.281 nan 8.240 nan 0.000 0.454 18 V N 6.380 126.309 119.914 0.024 0.000 2.270 18 V HA 0.338 4.458 4.120 0.000 0.000 0.263 18 V C 0.287 176.410 176.094 0.049 0.000 1.066 18 V CA -0.856 61.470 62.300 0.043 0.000 0.857 18 V CB -0.396 31.442 31.823 0.025 0.000 1.099 18 V HN 0.861 nan 8.190 nan 0.000 0.476 19 N N 2.772 121.508 118.700 0.058 0.000 2.321 19 N HA 0.541 5.281 4.740 0.000 0.000 0.299 19 N C 0.964 176.509 175.510 0.059 0.000 1.048 19 N CA -0.093 52.987 53.050 0.050 0.000 0.836 19 N CB 2.360 40.870 38.487 0.038 0.000 1.269 19 N HN 0.519 nan 8.380 nan 0.000 0.486 20 G N 2.514 111.345 108.800 0.052 0.000 2.587 20 G HA2 -0.478 3.482 3.960 0.000 0.000 0.246 20 G HA3 -0.478 3.482 3.960 0.000 0.000 0.246 20 G C 0.608 175.552 174.900 0.073 0.000 1.058 20 G CA 1.447 46.578 45.100 0.052 0.000 0.658 20 G HN 1.275 nan 8.290 nan 0.000 0.538 21 N N -3.108 115.652 118.700 0.099 0.000 2.520 21 N HA -0.095 4.645 4.740 0.000 0.000 0.175 21 N C -0.170 175.447 175.510 0.178 0.000 1.631 21 N CA 1.069 54.209 53.050 0.150 0.000 3.225 21 N CB -1.291 37.275 38.487 0.132 0.000 1.492 21 N HN 0.625 nan 8.380 nan 0.000 1.113 22 T N 1.658 116.293 114.554 0.134 0.000 2.845 22 T HA 0.609 4.959 4.350 0.000 0.000 0.288 22 T C -0.152 174.658 174.700 0.183 0.000 0.980 22 T CA -0.245 61.943 62.100 0.147 0.000 1.071 22 T CB 2.488 71.406 68.868 0.083 0.000 0.941 22 T HN 0.065 nan 8.240 nan 0.000 0.487 23 V N 4.173 124.255 119.914 0.281 0.000 2.313 23 V HA 0.339 4.459 4.120 0.000 0.000 0.278 23 V C 0.607 176.791 176.094 0.151 0.000 1.017 23 V CA -0.908 61.505 62.300 0.188 0.000 0.823 23 V CB 1.260 33.140 31.823 0.095 0.000 1.010 23 V HN 1.112 nan 8.190 nan 0.000 0.443 24 T N 2.826 117.432 114.554 0.086 0.000 2.723 24 T HA 0.569 4.919 4.350 0.000 0.000 0.297 24 T C -0.461 174.268 174.700 0.049 0.000 0.925 24 T CA -0.513 61.628 62.100 0.067 0.000 1.030 24 T CB 0.871 69.768 68.868 0.048 0.000 0.905 24 T HN 0.231 nan 8.240 nan 0.000 0.502 25 V N 4.202 124.150 119.914 0.057 0.000 2.334 25 V HA 0.455 4.575 4.120 0.000 0.000 0.281 25 V C -0.017 176.099 176.094 0.037 0.000 1.016 25 V CA -0.881 61.444 62.300 0.040 0.000 0.832 25 V CB 1.000 32.851 31.823 0.047 0.000 0.999 25 V HN 0.774 nan 8.190 nan 0.000 0.439 26 K N 3.018 123.433 120.400 0.025 0.000 2.159 26 K HA 0.839 5.159 4.320 0.000 0.000 0.266 26 K C 0.377 176.987 176.600 0.017 0.000 0.975 26 K CA 0.043 56.343 56.287 0.022 0.000 0.865 26 K CB 1.946 34.457 32.500 0.018 0.000 1.087 26 K HN 0.873 nan 8.250 nan 0.000 0.446 27 G N 1.817 110.627 108.800 0.018 0.000 2.731 27 G HA2 0.350 4.310 3.960 0.000 0.000 0.309 27 G HA3 0.350 4.310 3.960 0.000 0.000 0.309 27 G C -2.292 172.615 174.900 0.012 0.000 1.273 27 G CA -0.839 44.269 45.100 0.013 0.000 0.798 27 G HN 0.418 nan 8.290 nan 0.000 0.509 28 P HA -0.015 nan 4.420 nan 0.000 0.207 28 P C 0.760 178.066 177.300 0.010 0.000 1.072 28 P CA 1.153 64.257 63.100 0.007 0.000 0.798 28 P CB -0.034 31.667 31.700 0.002 0.000 0.570 29 K N -0.418 119.988 120.400 0.010 0.000 2.665 29 K HA 0.299 4.619 4.320 0.000 0.000 0.214 29 K C 0.771 177.385 176.600 0.023 0.000 1.032 29 K CA 0.225 56.520 56.287 0.015 0.000 1.198 29 K CB -0.817 31.691 32.500 0.012 0.000 0.941 29 K HN 0.248 nan 8.250 nan 0.000 0.491 30 G N 1.319 110.134 108.800 0.025 0.000 4.864 30 G HA2 0.053 4.013 3.960 0.000 0.000 0.280 30 G HA3 0.053 4.013 3.960 0.000 0.000 0.280 30 G C -1.122 173.801 174.900 0.038 0.000 1.239 30 G CA -0.508 44.614 45.100 0.038 0.000 0.951 30 G HN 0.308 nan 8.290 nan 0.000 0.583 31 E N 1.002 121.221 120.200 0.032 0.000 2.238 31 E HA 0.318 4.668 4.350 0.000 0.000 0.264 31 E C -0.437 176.185 176.600 0.036 0.000 1.136 31 E CA 0.170 56.588 56.400 0.030 0.000 0.929 31 E CB 1.131 30.844 29.700 0.023 0.000 1.010 31 E HN 0.422 nan 8.360 nan 0.000 0.440 32 L N 2.739 123.987 121.223 0.043 0.000 2.445 32 L HA 0.516 4.856 4.340 0.000 0.000 0.262 32 L C -1.037 175.867 176.870 0.057 0.000 0.974 32 L CA -0.469 54.402 54.840 0.051 0.000 0.822 32 L CB 2.296 44.396 42.059 0.067 0.000 1.339 32 L HN 0.447 nan 8.230 nan 0.000 0.409 33 T N 1.410 115.995 114.554 0.052 0.000 2.934 33 T HA 0.498 4.848 4.350 0.000 0.000 0.328 33 T C -0.533 174.200 174.700 0.055 0.000 1.068 33 T CA -0.657 61.479 62.100 0.059 0.000 1.018 33 T CB 1.086 69.977 68.868 0.039 0.000 1.009 33 T HN 0.833 nan 8.240 nan 0.000 0.471 34 R N 1.996 122.559 120.500 0.106 0.000 2.797 34 R HA 0.765 5.105 4.340 0.000 0.000 0.251 34 R C -0.055 176.243 176.300 -0.004 0.000 1.107 34 R CA -0.618 55.506 56.100 0.040 0.000 1.084 34 R CB 1.415 31.792 30.300 0.129 0.000 1.205 34 R HN 0.811 nan 8.270 nan 0.000 0.515 35 T N -1.451 112.909 114.554 -0.323 0.000 2.943 35 T HA 0.601 4.951 4.350 0.000 0.000 0.284 35 T C -0.481 173.760 174.700 -0.766 0.000 1.015 35 T CA -0.525 61.389 62.100 -0.309 0.000 1.042 35 T CB 0.992 69.701 68.868 -0.265 0.000 1.055 35 T HN 0.390 nan 8.240 nan 0.000 0.500 36 F N 1.694 121.605 119.950 -0.066 0.000 3.483 36 F HA 0.225 4.752 4.527 0.000 0.000 0.402 36 F C -0.354 175.538 175.800 0.154 0.000 1.202 36 F CA -0.910 56.986 58.000 -0.173 0.000 1.337 36 F CB 0.145 39.123 39.000 -0.037 0.000 2.157 36 F HN 0.996 nan 8.300 nan 0.000 0.723 37 H N 0.403 119.568 119.070 0.158 0.000 2.905 37 H HA -0.164 4.392 4.556 0.000 0.000 0.269 37 H C -2.539 172.875 175.328 0.143 0.000 0.808 37 H CA -0.179 55.950 56.048 0.135 0.000 1.373 37 H CB -0.482 29.372 29.762 0.154 0.000 1.152 37 H HN 0.309 nan 8.280 nan 0.000 0.593 38 P HA 0.050 nan 4.420 nan 0.000 0.245 38 P C 0.515 177.867 177.300 0.086 0.000 1.199 38 P CA 0.813 63.994 63.100 0.136 0.000 0.807 38 P CB 0.447 32.204 31.700 0.095 0.000 1.002 39 D N 0.549 121.007 120.400 0.097 0.000 2.841 39 D HA 0.159 4.799 4.640 0.000 0.000 0.244 39 D C 0.366 176.651 176.300 -0.025 0.000 1.228 39 D CA 0.237 54.262 54.000 0.041 0.000 0.872 39 D CB -0.498 40.343 40.800 0.069 0.000 1.082 39 D HN -0.046 nan 8.370 nan 0.000 0.457 40 M N -3.192 116.393 119.600 -0.025 0.000 3.680 40 M HA 0.351 4.831 4.480 0.000 0.000 0.366 40 M C -1.365 174.977 176.300 0.070 0.000 1.528 40 M CA -0.895 54.407 55.300 0.002 0.000 0.916 40 M CB 0.179 32.698 32.600 -0.134 0.000 2.272 40 M HN -0.322 nan 8.290 nan 0.000 0.517 41 T N 2.520 117.171 114.554 0.162 0.000 2.786 41 T HA 0.800 5.150 4.350 0.000 0.000 0.283 41 T C 0.271 174.886 174.700 -0.143 0.000 0.992 41 T CA -0.689 61.406 62.100 -0.007 0.000 0.954 41 T CB 0.389 69.249 68.868 -0.013 0.000 0.934 41 T HN 0.841 nan 8.240 nan 0.000 0.440 42 I N 1.381 121.900 120.570 -0.084 0.000 3.138 42 I HA 0.656 4.826 4.170 0.000 0.000 0.288 42 I C -0.134 175.915 176.117 -0.113 0.000 1.148 42 I CA -0.412 60.832 61.300 -0.094 0.000 1.315 42 I CB 0.758 38.743 38.000 -0.024 0.000 1.426 42 I HN 0.640 nan 8.210 nan 0.000 0.615 43 T N 2.364 116.849 114.554 -0.115 0.000 3.335 43 T HA 0.609 4.959 4.350 0.000 0.000 0.321 43 T C -0.791 173.860 174.700 -0.082 0.000 0.960 43 T CA -0.711 61.330 62.100 -0.098 0.000 1.034 43 T CB 0.868 69.665 68.868 -0.119 0.000 1.040 43 T HN 0.992 nan 8.240 nan 0.000 0.454 44 V N 2.033 121.912 119.914 -0.059 0.000 3.023 44 V HA 0.708 4.828 4.120 0.000 0.000 0.294 44 V C -1.671 174.402 176.094 -0.035 0.000 1.324 44 V CA -0.578 61.692 62.300 -0.050 0.000 0.979 44 V CB 2.406 34.200 31.823 -0.048 0.000 1.093 44 V HN 0.948 nan 8.190 nan 0.000 0.434 45 E N 3.808 123.989 120.200 -0.031 0.000 2.801 45 E HA 0.485 4.835 4.350 0.000 0.000 0.212 45 E C 0.928 177.517 176.600 -0.019 0.000 0.963 45 E CA 0.677 57.063 56.400 -0.023 0.000 1.247 45 E CB 1.114 30.800 29.700 -0.023 0.000 1.076 45 E HN 1.621 nan 8.360 nan 0.000 0.504 46 G N 2.096 110.884 108.800 -0.020 0.000 2.284 46 G HA2 -0.375 3.585 3.960 0.000 0.000 0.247 46 G HA3 -0.375 3.585 3.960 0.000 0.000 0.247 46 G C 0.855 175.746 174.900 -0.015 0.000 1.012 46 G CA 0.689 45.779 45.100 -0.016 0.000 0.618 46 G HN 0.367 nan 8.290 nan 0.000 0.521 47 N N -0.490 118.200 118.700 -0.017 0.000 2.118 47 N HA 0.321 5.061 4.740 0.000 0.000 0.226 47 N C 0.871 176.370 175.510 -0.018 0.000 1.305 47 N CA 1.361 54.402 53.050 -0.016 0.000 0.890 47 N CB 0.529 39.009 38.487 -0.013 0.000 1.118 47 N HN 1.423 nan 8.380 nan 0.000 0.511 48 V N -2.614 117.287 119.914 -0.023 0.000 6.351 48 V HA 0.636 4.756 4.120 0.000 0.000 0.074 48 V C -1.164 174.909 176.094 -0.035 0.000 0.933 48 V CA -0.070 62.214 62.300 -0.026 0.000 1.115 48 V CB 0.138 31.947 31.823 -0.023 0.000 2.159 48 V HN 0.168 nan 8.190 nan 0.000 0.475 49 I N -3.080 117.467 120.570 -0.038 0.000 1.556 49 I HA 0.488 4.658 4.170 0.000 0.000 0.310 49 I C -0.606 175.478 176.117 -0.055 0.000 3.206 49 I CA 0.292 61.561 61.300 -0.052 0.000 1.060 49 I CB -0.842 37.120 38.000 -0.064 0.000 2.590 49 I HN 1.881 nan 8.210 nan 0.000 0.697 50 T N -0.481 114.030 114.554 -0.072 0.000 2.685 50 T HA 0.553 4.903 4.350 0.000 0.000 0.255 50 T C -1.659 172.977 174.700 -0.107 0.000 2.138 50 T CA 0.258 62.316 62.100 -0.071 0.000 0.931 50 T CB -0.098 68.742 68.868 -0.047 0.000 2.283 50 T HN 1.562 nan 8.240 nan 0.000 0.378 51 V N 2.836 122.694 119.914 -0.092 0.000 2.607 51 V HA 0.615 4.735 4.120 0.000 0.000 0.289 51 V C 0.616 176.621 176.094 -0.148 0.000 1.053 51 V CA 0.062 62.279 62.300 -0.138 0.000 0.996 51 V CB 1.089 32.887 31.823 -0.042 0.000 0.995 51 V HN 1.026 nan 8.190 nan 0.000 0.476 52 T N 2.368 116.764 114.554 -0.263 0.000 2.823 52 T HA 0.509 4.859 4.350 0.000 0.000 0.279 52 T C -0.177 174.531 174.700 0.013 0.000 0.998 52 T CA -0.993 61.022 62.100 -0.141 0.000 0.994 52 T CB 1.428 70.192 68.868 -0.174 0.000 0.960 52 T HN 0.380 nan 8.240 nan 0.000 0.448 53 R N 3.945 124.467 120.500 0.036 0.000 2.870 53 R HA 0.276 4.616 4.340 0.000 0.000 0.254 53 R C -2.059 174.268 176.300 0.045 0.000 1.392 53 R CA -2.429 53.714 56.100 0.072 0.000 1.322 53 R CB 0.366 30.691 30.300 0.042 0.000 1.205 53 R HN 0.609 nan 8.270 nan 0.000 0.597 54 P HA 0.166 nan 4.420 nan 0.000 0.249 54 P C 0.416 177.641 177.300 -0.125 0.000 1.583 54 P CA 0.263 63.346 63.100 -0.028 0.000 0.988 54 P CB 0.875 32.567 31.700 -0.014 0.000 1.530 55 S N -0.373 115.293 115.700 -0.056 0.000 2.323 55 S HA 0.006 4.476 4.470 0.000 0.000 0.233 55 S C 0.285 174.908 174.600 0.038 0.000 0.898 55 S CA 0.559 58.723 58.200 -0.061 0.000 1.321 55 S CB -0.557 62.639 63.200 -0.006 0.000 0.921 55 S HN -0.048 nan 8.310 nan 0.000 0.398 56 D N 1.592 122.029 120.400 0.061 0.000 2.889 56 D HA -0.190 4.450 4.640 0.000 0.000 0.201 56 D C 0.097 176.446 176.300 0.081 0.000 1.093 56 D CA 2.056 56.093 54.000 0.062 0.000 1.006 56 D CB -1.440 39.382 40.800 0.036 0.000 1.104 56 D HN 0.898 nan 8.370 nan 0.000 0.397 57 E N 1.238 121.507 120.200 0.116 0.000 2.174 57 E HA 0.333 4.683 4.350 0.000 0.000 0.282 57 E C 1.312 178.033 176.600 0.202 0.000 0.992 57 E CA -0.481 56.010 56.400 0.151 0.000 0.803 57 E CB 1.838 31.629 29.700 0.153 0.000 1.090 57 E HN 0.241 nan 8.360 nan 0.000 0.396 58 K N 3.093 123.580 120.400 0.146 0.000 2.248 58 K HA -0.420 3.900 4.320 0.000 0.000 0.216 58 K C 0.731 177.360 176.600 0.048 0.000 0.902 58 K CA 2.442 58.767 56.287 0.063 0.000 0.975 58 K CB -1.401 31.090 32.500 -0.015 0.000 1.016 58 K HN 0.612 nan 8.250 nan 0.000 0.508 59 H N 0.707 119.769 119.070 -0.014 0.000 3.976 59 H HA -0.148 4.408 4.556 0.000 0.000 0.244 59 H C 2.106 177.377 175.328 -0.096 0.000 0.927 59 H CA 2.186 58.170 56.048 -0.106 0.000 1.231 59 H CB -1.207 28.438 29.762 -0.196 0.000 2.152 59 H HN 0.508 nan 8.280 nan 0.000 1.323 60 H N -0.142 119.007 119.070 0.132 0.000 2.450 60 H HA -0.260 4.296 4.556 0.000 0.000 0.291 60 H C 2.337 177.664 175.328 -0.001 0.000 1.128 60 H CA 1.750 57.801 56.048 0.005 0.000 1.203 60 H CB -0.281 29.458 29.762 -0.038 0.000 1.356 60 H HN 0.353 nan 8.280 nan 0.000 0.503 61 R N 0.936 121.532 120.500 0.160 0.000 2.179 61 R HA -0.325 4.015 4.340 0.000 0.000 0.238 61 R C 2.442 178.796 176.300 0.090 0.000 1.119 61 R CA 2.212 58.380 56.100 0.113 0.000 0.915 61 R CB -0.715 29.638 30.300 0.089 0.000 0.870 61 R HN 0.394 nan 8.270 nan 0.000 0.432 62 A N 1.303 124.153 122.820 0.051 0.000 1.883 62 A HA -0.197 4.123 4.320 0.000 0.000 0.217 62 A C 2.365 179.982 177.584 0.056 0.000 1.186 62 A CA 1.666 53.727 52.037 0.040 0.000 0.624 62 A CB -0.854 18.146 19.000 -0.000 0.000 0.822 62 A HN 0.576 nan 8.150 nan 0.000 0.444 63 L N -1.376 119.860 121.223 0.022 0.000 2.058 63 L HA -0.370 3.970 4.340 0.000 0.000 0.226 63 L C 2.646 179.545 176.870 0.047 0.000 1.089 63 L CA 2.438 57.276 54.840 -0.004 0.000 0.799 63 L CB -0.395 41.628 42.059 -0.061 0.000 0.900 63 L HN 0.554 nan 8.230 nan 0.000 0.442 64 H N -1.057 118.084 119.070 0.118 0.000 2.399 64 H HA 0.053 4.609 4.556 0.000 0.000 0.300 64 H C 2.009 177.397 175.328 0.100 0.000 1.048 64 H CA 0.877 56.997 56.048 0.121 0.000 1.370 64 H CB -0.707 29.090 29.762 0.059 0.000 1.428 64 H HN 0.469 nan 8.280 nan 0.000 0.534 65 G N -0.337 108.579 108.800 0.194 0.000 2.833 65 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 65 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 65 G C 1.654 176.620 174.900 0.110 0.000 1.110 65 G CA 1.845 47.016 45.100 0.118 0.000 0.715 65 G HN 0.427 nan 8.290 nan 0.000 0.598 66 T N -1.148 113.494 114.554 0.147 0.000 3.114 66 T HA 0.019 4.369 4.350 0.000 0.000 0.240 66 T C 2.638 177.450 174.700 0.186 0.000 0.983 66 T CA 1.431 63.611 62.100 0.135 0.000 1.151 66 T CB -0.395 68.542 68.868 0.115 0.000 0.974 66 T HN 0.220 nan 8.240 nan 0.000 0.442 67 T N 2.942 117.675 114.554 0.299 0.000 2.594 67 T HA -0.236 4.114 4.350 0.000 0.000 0.266 67 T C 1.935 176.756 174.700 0.201 0.000 1.070 67 T CA 1.758 64.083 62.100 0.375 0.000 1.166 67 T CB -0.459 68.808 68.868 0.665 0.000 0.862 67 T HN 0.379 nan 8.240 nan 0.000 0.436 68 R N 0.983 121.568 120.500 0.142 0.000 2.271 68 R HA -0.277 4.063 4.340 0.000 0.000 0.235 68 R C 2.907 179.248 176.300 0.068 0.000 1.112 68 R CA 2.502 58.642 56.100 0.068 0.000 0.886 68 R CB -1.293 29.046 30.300 0.064 0.000 0.934 68 R HN 0.668 nan 8.270 nan 0.000 0.420 69 S N 1.313 117.064 115.700 0.086 0.000 2.427 69 S HA -0.281 4.189 4.470 0.000 0.000 0.231 69 S C 1.990 176.659 174.600 0.116 0.000 1.045 69 S CA 1.648 59.902 58.200 0.090 0.000 1.154 69 S CB -1.111 62.141 63.200 0.086 0.000 1.093 69 S HN 0.448 nan 8.310 nan 0.000 0.422 70 L N 1.261 122.581 121.223 0.162 0.000 2.252 70 L HA -0.329 4.011 4.340 0.000 0.000 0.246 70 L C 2.586 179.581 176.870 0.209 0.000 1.123 70 L CA 2.549 57.552 54.840 0.272 0.000 0.844 70 L CB -0.876 41.460 42.059 0.461 0.000 0.970 70 L HN 0.488 nan 8.230 nan 0.000 0.440 71 L N -1.031 120.210 121.223 0.030 0.000 1.981 71 L HA -0.370 3.970 4.340 0.000 0.000 0.237 71 L C 2.698 179.574 176.870 0.011 0.000 1.095 71 L CA 1.909 56.684 54.840 -0.109 0.000 0.820 71 L CB -1.000 40.975 42.059 -0.140 0.000 0.914 71 L HN 0.628 nan 8.230 nan 0.000 0.442 72 A N -0.204 122.631 122.820 0.025 0.000 2.039 72 A HA -0.361 3.959 4.320 0.000 0.000 0.228 72 A C 1.911 179.554 177.584 0.098 0.000 1.379 72 A CA 2.671 54.739 52.037 0.051 0.000 0.704 72 A CB -1.023 18.013 19.000 0.060 0.000 0.831 72 A HN 0.678 nan 8.150 nan 0.000 0.514 73 N N -0.749 118.034 118.700 0.138 0.000 2.085 73 N HA -0.089 4.651 4.740 0.000 0.000 0.191 73 N C 1.815 177.439 175.510 0.191 0.000 1.058 73 N CA 1.603 54.777 53.050 0.207 0.000 0.849 73 N CB -0.681 37.914 38.487 0.179 0.000 1.038 73 N HN 0.581 nan 8.380 nan 0.000 0.434 74 M N 0.759 120.461 119.600 0.170 0.000 2.622 74 M HA -0.290 4.190 4.480 0.000 0.000 0.257 74 M C 1.653 178.013 176.300 0.099 0.000 1.047 74 M CA 1.801 57.184 55.300 0.139 0.000 1.054 74 M CB -0.961 31.687 32.600 0.080 0.000 1.295 74 M HN -0.044 nan 8.290 nan 0.000 0.462 75 V N -0.151 119.798 119.914 0.059 0.000 2.227 75 V HA -0.275 3.845 4.120 0.000 0.000 0.165 75 V C 1.825 177.942 176.094 0.040 0.000 0.831 75 V CA 1.812 64.133 62.300 0.034 0.000 1.139 75 V CB -0.763 31.066 31.823 0.011 0.000 0.708 75 V HN 0.455 nan 8.190 nan 0.000 0.469 76 E N 0.480 120.683 120.200 0.004 0.000 2.559 76 E HA -0.320 4.030 4.350 0.000 0.000 0.252 76 E C 1.861 178.416 176.600 -0.074 0.000 1.177 76 E CA 2.067 58.426 56.400 -0.069 0.000 1.084 76 E CB -1.047 28.581 29.700 -0.120 0.000 0.904 76 E HN 0.751 nan 8.360 nan 0.000 0.442 77 G N -0.986 107.871 108.800 0.094 0.000 2.394 77 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 77 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 77 G C 1.681 176.644 174.900 0.105 0.000 1.176 77 G CA 0.804 46.027 45.100 0.204 0.000 0.786 77 G HN 0.262 nan 8.290 nan 0.000 0.533 78 V N 1.805 121.765 119.914 0.077 0.000 2.427 78 V HA -0.167 3.953 4.120 0.000 0.000 0.248 78 V C 3.182 179.292 176.094 0.026 0.000 1.051 78 V CA 2.298 64.629 62.300 0.051 0.000 1.048 78 V CB -0.229 31.621 31.823 0.044 0.000 0.666 78 V HN 0.606 nan 8.190 nan 0.000 0.456 79 S N 1.042 116.747 115.700 0.008 0.000 2.315 79 S HA -0.037 4.433 4.470 0.000 0.000 0.211 79 S C 1.219 175.808 174.600 -0.019 0.000 1.029 79 S CA 0.275 58.471 58.200 -0.007 0.000 0.956 79 S CB -0.350 62.840 63.200 -0.017 0.000 0.918 79 S HN 0.597 nan 8.310 nan 0.000 0.470 80 K N 2.793 123.164 120.400 -0.048 0.000 3.000 80 K HA 0.464 4.784 4.320 0.000 0.000 0.239 80 K C 0.853 177.400 176.600 -0.089 0.000 1.269 80 K CA -0.043 56.202 56.287 -0.070 0.000 1.220 80 K CB 0.027 32.466 32.500 -0.102 0.000 1.645 80 K HN 0.513 nan 8.250 nan 0.000 0.423 81 G N 0.883 109.662 108.800 -0.035 0.000 4.589 81 G HA2 -0.281 3.679 3.960 0.000 0.000 0.941 81 G HA3 -0.281 3.679 3.960 0.000 0.000 0.941 81 G C -0.539 174.335 174.900 -0.043 0.000 1.399 81 G CA 0.066 45.179 45.100 0.023 0.000 0.956 81 G HN 0.400 nan 8.290 nan 0.000 0.648 82 Y N -0.432 119.877 120.300 0.014 0.000 2.568 82 Y HA 0.579 5.129 4.550 0.000 0.000 0.327 82 Y C 0.422 176.330 175.900 0.014 0.000 1.163 82 Y CA -0.083 58.026 58.100 0.015 0.000 1.219 82 Y CB 2.096 40.567 38.460 0.018 0.000 1.308 82 Y HN 0.733 nan 8.280 nan 0.000 0.503 83 E N 1.473 121.798 120.200 0.208 0.000 2.304 83 E HA 0.319 4.669 4.350 0.000 0.000 0.277 83 E C -2.097 174.577 176.600 0.124 0.000 0.898 83 E CA -1.018 55.455 56.400 0.121 0.000 0.764 83 E CB 1.261 30.997 29.700 0.061 0.000 1.216 83 E HN 0.385 nan 8.360 nan 0.000 0.419 84 K N 2.787 123.241 120.400 0.089 0.000 2.307 84 K HA 0.705 5.025 4.320 0.000 0.000 0.263 84 K C -0.847 175.786 176.600 0.054 0.000 0.973 84 K CA -0.947 55.386 56.287 0.076 0.000 0.846 84 K CB 1.952 34.489 32.500 0.063 0.000 1.100 84 K HN 0.601 nan 8.250 nan 0.000 0.438 85 A N 4.882 127.735 122.820 0.055 0.000 2.302 85 A HA 0.278 4.598 4.320 0.000 0.000 0.295 85 A C -0.178 177.425 177.584 0.032 0.000 1.235 85 A CA -0.582 51.479 52.037 0.040 0.000 0.876 85 A CB 0.160 19.185 19.000 0.042 0.000 1.133 85 A HN 0.606 nan 8.150 nan 0.000 0.533 86 L N 2.619 123.849 121.223 0.011 0.000 2.352 86 L HA 0.815 5.155 4.340 0.000 0.000 0.269 86 L C -0.425 176.439 176.870 -0.009 0.000 1.034 86 L CA -0.451 54.381 54.840 -0.013 0.000 0.806 86 L CB 1.706 43.745 42.059 -0.034 0.000 1.244 86 L HN 0.842 nan 8.230 nan 0.000 0.447 87 E N 3.424 123.611 120.200 -0.022 0.000 2.165 87 E HA 0.374 4.724 4.350 0.000 0.000 0.266 87 E C -1.232 175.361 176.600 -0.011 0.000 0.889 87 E CA -0.494 55.902 56.400 -0.006 0.000 0.756 87 E CB 1.388 31.092 29.700 0.007 0.000 1.131 87 E HN 0.634 nan 8.360 nan 0.000 0.411 88 L N 4.260 125.484 121.223 0.002 0.000 2.315 88 L HA 0.442 4.782 4.340 0.000 0.000 0.278 88 L C -1.283 175.608 176.870 0.035 0.000 1.088 88 L CA -0.797 54.052 54.840 0.015 0.000 0.899 88 L CB 0.442 42.509 42.059 0.014 0.000 1.277 88 L HN 0.556 nan 8.230 nan 0.000 0.431 89 V N 4.816 124.760 119.914 0.050 0.000 2.220 89 V HA 0.565 4.685 4.120 0.000 0.000 0.265 89 V C 0.497 176.648 176.094 0.096 0.000 1.078 89 V CA -0.286 62.049 62.300 0.058 0.000 0.872 89 V CB 0.868 32.721 31.823 0.049 0.000 1.121 89 V HN 0.799 nan 8.190 nan 0.000 0.460 90 G N 2.238 111.091 108.800 0.088 0.000 2.704 90 G HA2 0.424 4.384 3.960 0.000 0.000 0.280 90 G HA3 0.424 4.384 3.960 0.000 0.000 0.280 90 G C -0.426 174.446 174.900 -0.047 0.000 1.499 90 G CA -0.416 44.726 45.100 0.070 0.000 1.146 90 G HN 0.213 nan 8.290 nan 0.000 0.558 91 V N 2.885 122.741 119.914 -0.098 0.000 3.070 91 V HA 0.375 4.495 4.120 0.000 0.000 0.359 91 V C 1.554 177.548 176.094 -0.168 0.000 1.438 91 V CA 1.814 64.053 62.300 -0.102 0.000 1.571 91 V CB -0.640 31.135 31.823 -0.080 0.000 1.246 91 V HN 1.185 nan 8.190 nan 0.000 0.463 92 G N -1.071 107.615 108.800 -0.190 0.000 4.040 92 G HA2 -0.058 3.902 3.960 0.000 0.000 0.192 92 G HA3 -0.058 3.902 3.960 0.000 0.000 0.192 92 G C -0.070 174.744 174.900 -0.143 0.000 0.963 92 G CA -0.521 44.448 45.100 -0.218 0.000 0.886 92 G HN 0.277 nan 8.290 nan 0.000 0.333 93 Y N 1.612 121.878 120.300 -0.057 0.000 2.394 93 Y HA 0.679 5.229 4.550 0.000 0.000 0.351 93 Y C 1.354 177.222 175.900 -0.053 0.000 1.272 93 Y CA -0.107 57.948 58.100 -0.075 0.000 1.508 93 Y CB 0.262 38.678 38.460 -0.073 0.000 1.369 93 Y HN 0.415 nan 8.280 nan 0.000 0.639 94 R N -0.547 120.029 120.500 0.126 0.000 3.176 94 R HA 0.723 5.063 4.340 0.000 0.000 0.284 94 R C -1.890 174.423 176.300 0.021 0.000 0.985 94 R CA -0.781 55.350 56.100 0.052 0.000 0.853 94 R CB 0.828 31.147 30.300 0.031 0.000 1.309 94 R HN 0.756 nan 8.270 nan 0.000 0.528 95 A N 0.514 123.340 122.820 0.009 0.000 2.612 95 A HA 0.823 5.143 4.320 0.000 0.000 0.293 95 A C -1.492 176.091 177.584 -0.002 0.000 1.075 95 A CA -0.300 51.736 52.037 -0.003 0.000 0.680 95 A CB 2.115 21.107 19.000 -0.013 0.000 1.279 95 A HN 1.091 nan 8.150 nan 0.000 0.411 96 S N 1.262 116.959 115.700 -0.004 0.000 2.333 96 S HA 0.393 4.863 4.470 0.000 0.000 0.250 96 S C -0.532 174.066 174.600 -0.003 0.000 0.959 96 S CA -0.788 57.411 58.200 -0.002 0.000 1.037 96 S CB 0.448 63.648 63.200 0.000 0.000 1.215 96 S HN 0.917 nan 8.310 nan 0.000 0.410 97 K N 1.715 122.112 120.400 -0.004 0.000 2.482 97 K HA -0.173 4.147 4.320 0.000 0.000 0.252 97 K C -0.273 176.325 176.600 -0.003 0.000 1.062 97 K CA 1.268 57.553 56.287 -0.004 0.000 1.069 97 K CB -0.091 32.408 32.500 -0.002 0.000 0.734 97 K HN 0.921 nan 8.250 nan 0.000 0.444 98 Q N -1.312 118.486 119.800 -0.003 0.000 2.960 98 Q HA 0.270 4.610 4.340 0.000 0.000 0.206 98 Q C -0.428 175.571 176.000 -0.001 0.000 0.959 98 Q CA 0.108 55.911 55.803 -0.001 0.000 1.181 98 Q CB 1.237 29.976 28.738 0.001 0.000 1.778 98 Q HN 1.041 nan 8.270 nan 0.000 0.567 99 G N 2.023 110.824 108.800 0.000 0.000 2.796 99 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 99 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 99 G C -0.057 174.842 174.900 -0.001 0.000 1.381 99 G CA 0.135 45.235 45.100 -0.000 0.000 0.867 99 G HN 0.587 nan 8.290 nan 0.000 0.552 100 K N 0.040 120.439 120.400 -0.002 0.000 2.632 100 K HA 0.256 4.576 4.320 0.000 0.000 0.196 100 K C 0.708 177.306 176.600 -0.004 0.000 1.023 100 K CA 1.146 57.432 56.287 -0.002 0.000 1.098 100 K CB -0.301 32.199 32.500 -0.001 0.000 0.862 100 K HN 0.495 nan 8.250 nan 0.000 0.504 101 K N -1.021 119.375 120.400 -0.006 0.000 2.137 101 K HA 0.494 4.814 4.320 0.000 0.000 0.251 101 K C -0.943 175.651 176.600 -0.011 0.000 1.048 101 K CA -0.821 55.461 56.287 -0.009 0.000 0.873 101 K CB 0.511 33.003 32.500 -0.013 0.000 1.442 101 K HN 0.057 nan 8.250 nan 0.000 0.467 102 L N -1.637 119.577 121.223 -0.015 0.000 2.360 102 L HA 0.762 5.102 4.340 0.000 0.000 0.271 102 L C -0.507 176.351 176.870 -0.021 0.000 1.057 102 L CA -1.017 53.812 54.840 -0.017 0.000 0.803 102 L CB 1.232 43.279 42.059 -0.021 0.000 1.207 102 L HN 0.127 nan 8.230 nan 0.000 0.445 103 V N 3.491 123.394 119.914 -0.019 0.000 2.361 103 V HA 0.254 4.374 4.120 0.000 0.000 0.252 103 V C 0.273 176.353 176.094 -0.023 0.000 0.986 103 V CA -0.303 61.985 62.300 -0.019 0.000 1.033 103 V CB 0.557 32.375 31.823 -0.008 0.000 1.282 103 V HN 0.567 nan 8.190 nan 0.000 0.514 104 L N 1.219 122.420 121.223 -0.036 0.000 2.468 104 L HA 0.550 4.890 4.340 0.000 0.000 0.253 104 L C 0.667 177.503 176.870 -0.056 0.000 1.237 104 L CA 0.968 55.779 54.840 -0.048 0.000 0.823 104 L CB 0.720 42.737 42.059 -0.070 0.000 1.124 104 L HN 0.515 nan 8.230 nan 0.000 0.504 105 S N -0.997 114.661 115.700 -0.071 0.000 2.535 105 S HA 0.752 5.222 4.470 0.000 0.000 0.272 105 S C -1.226 173.322 174.600 -0.086 0.000 1.149 105 S CA -0.461 57.691 58.200 -0.081 0.000 0.888 105 S CB 1.235 64.423 63.200 -0.020 0.000 1.110 105 S HN 0.253 nan 8.310 nan 0.000 0.463 106 V N 3.317 123.107 119.914 -0.207 0.000 4.911 106 V HA 0.552 4.672 4.120 0.000 0.000 0.659 106 V C 0.554 176.568 176.094 -0.134 0.000 1.968 106 V CA 0.141 62.509 62.300 0.113 0.000 3.229 106 V CB -0.086 30.352 31.823 -2.307 0.000 0.706 106 V HN 1.585 nan 8.190 nan 0.000 0.593 107 G N 1.031 109.729 108.800 -0.170 0.000 2.527 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 107 G C 0.145 174.919 174.900 -0.211 0.000 1.291 107 G CA 0.790 45.796 45.100 -0.157 0.000 0.904 107 G HN 1.020 nan 8.290 nan 0.000 0.577 108 Y N -1.470 118.893 120.300 0.106 0.000 2.750 108 Y HA -0.358 4.192 4.550 0.000 0.000 0.477 108 Y C 2.626 178.564 175.900 0.065 0.000 1.138 108 Y CA 3.499 61.643 58.100 0.074 0.000 2.829 108 Y CB -1.996 36.504 38.460 0.067 0.000 1.073 108 Y HN 2.590 nan 8.280 nan 0.000 0.590 109 S N -2.756 113.076 115.700 0.219 0.000 2.693 109 S HA -0.121 4.349 4.470 0.000 0.000 0.178 109 S C -0.431 174.257 174.600 0.146 0.000 0.664 109 S CA 0.325 58.602 58.200 0.128 0.000 1.238 109 S CB -0.951 62.308 63.200 0.098 0.000 0.833 109 S HN 0.813 nan 8.310 nan 0.000 0.431 110 H N 4.335 123.458 119.070 0.088 0.000 2.691 110 H HA 0.505 5.061 4.556 0.000 0.000 0.281 110 H C -1.718 173.642 175.328 0.054 0.000 1.121 110 H CA -1.977 54.106 56.048 0.059 0.000 1.254 110 H CB 1.154 30.952 29.762 0.059 0.000 1.390 110 H HN 0.320 nan 8.280 nan 0.000 0.491 111 P HA -0.138 nan 4.420 nan 0.000 0.220 111 P C -0.634 176.640 177.300 -0.044 0.000 1.253 111 P CA 0.101 63.215 63.100 0.022 0.000 0.739 111 P CB 0.641 32.354 31.700 0.021 0.000 0.708 112 V N -2.826 117.045 119.914 -0.071 0.000 2.848 112 V HA 0.137 4.257 4.120 0.000 0.000 0.252 112 V C -0.874 175.175 176.094 -0.075 0.000 1.760 112 V CA -0.918 61.315 62.300 -0.112 0.000 0.901 112 V CB 1.799 33.571 31.823 -0.085 0.000 1.324 112 V HN 0.465 nan 8.190 nan 0.000 0.464 113 E N 4.253 124.405 120.200 -0.079 0.000 2.134 113 E HA 0.549 4.899 4.350 0.000 0.000 0.278 113 E C -1.555 175.018 176.600 -0.044 0.000 0.959 113 E CA -0.509 55.862 56.400 -0.049 0.000 0.783 113 E CB 1.358 31.035 29.700 -0.038 0.000 1.095 113 E HN 0.513 nan 8.360 nan 0.000 0.399 114 I N 3.952 124.501 120.570 -0.035 0.000 2.433 114 I HA 0.243 4.413 4.170 0.000 0.000 0.292 114 I C 0.271 176.375 176.117 -0.022 0.000 1.001 114 I CA -0.774 60.507 61.300 -0.031 0.000 1.119 114 I CB 1.592 39.572 38.000 -0.033 0.000 1.289 114 I HN 0.513 nan 8.210 nan 0.000 0.438 115 E N 9.144 129.332 120.200 -0.019 0.000 2.171 115 E HA 0.454 4.804 4.350 0.000 0.000 0.271 115 E C -2.767 173.826 176.600 -0.012 0.000 0.916 115 E CA -1.884 54.507 56.400 -0.014 0.000 0.774 115 E CB 2.408 32.101 29.700 -0.012 0.000 1.128 115 E HN 0.203 nan 8.360 nan 0.000 0.403 116 P HA 0.141 nan 4.420 nan 0.000 0.241 116 P C 0.131 177.429 177.300 -0.003 0.000 1.780 116 P CA -0.301 62.796 63.100 -0.005 0.000 1.111 116 P CB 0.224 31.923 31.700 -0.002 0.000 1.852 117 E N 2.818 123.015 120.200 -0.005 0.000 2.537 117 E HA -0.165 4.185 4.350 0.000 0.000 0.269 117 E C -0.037 176.562 176.600 -0.001 0.000 1.038 117 E CA 0.245 56.643 56.400 -0.004 0.000 0.977 117 E CB 0.509 30.205 29.700 -0.006 0.000 0.973 117 E HN 0.463 nan 8.360 nan 0.000 0.456 118 E N 1.519 121.719 120.200 0.000 0.000 3.495 118 E HA -0.240 4.110 4.350 0.000 0.000 0.272 118 E C 0.614 177.217 176.600 0.004 0.000 0.845 118 E CA 1.124 57.526 56.400 0.003 0.000 0.974 118 E CB -0.441 29.261 29.700 0.003 0.000 0.919 118 E HN 0.754 nan 8.360 nan 0.000 0.556 119 G N 3.605 112.410 108.800 0.009 0.000 3.349 119 G HA2 -0.267 3.693 3.960 0.000 0.000 0.202 119 G HA3 -0.267 3.693 3.960 0.000 0.000 0.202 119 G C 0.208 175.117 174.900 0.015 0.000 1.588 119 G CA -0.114 44.993 45.100 0.013 0.000 1.198 119 G HN 0.631 nan 8.290 nan 0.000 0.588 120 L N 1.361 122.590 121.223 0.009 0.000 2.452 120 L HA 0.747 5.087 4.340 0.000 0.000 0.267 120 L C -0.144 176.732 176.870 0.010 0.000 1.188 120 L CA -0.318 54.528 54.840 0.010 0.000 0.821 120 L CB 0.829 42.889 42.059 0.003 0.000 1.102 120 L HN 0.512 nan 8.230 nan 0.000 0.470 121 E N 3.038 123.246 120.200 0.013 0.000 2.415 121 E HA 0.472 4.822 4.350 0.000 0.000 0.302 121 E C -1.130 175.476 176.600 0.011 0.000 0.907 121 E CA -0.446 55.960 56.400 0.011 0.000 0.798 121 E CB 1.127 30.835 29.700 0.014 0.000 1.315 121 E HN 0.601 nan 8.360 nan 0.000 0.396 122 I N 1.241 121.814 120.570 0.005 0.000 2.797 122 I HA 0.446 4.616 4.170 0.000 0.000 0.310 122 I C -0.156 175.963 176.117 0.004 0.000 0.990 122 I CA -0.839 60.463 61.300 0.003 0.000 1.228 122 I CB 0.871 38.868 38.000 -0.004 0.000 1.406 122 I HN 0.347 nan 8.210 nan 0.000 0.534 123 E N 1.790 121.992 120.200 0.003 0.000 2.308 123 E HA 0.288 4.638 4.350 0.000 0.000 0.275 123 E C -0.949 175.651 176.600 0.001 0.000 0.890 123 E CA -0.558 55.844 56.400 0.004 0.000 0.754 123 E CB 2.425 32.129 29.700 0.007 0.000 1.207 123 E HN 0.232 nan 8.360 nan 0.000 0.426 124 V N 4.663 124.577 119.914 0.001 0.000 2.812 124 V HA 0.205 4.325 4.120 0.000 0.000 0.344 124 V C -1.795 174.301 176.094 0.002 0.000 1.244 124 V CA -1.770 60.530 62.300 0.000 0.000 1.447 124 V CB 0.238 32.061 31.823 -0.001 0.000 1.534 124 V HN 0.539 nan 8.190 nan 0.000 0.590 125 P HA -0.165 nan 4.420 nan 0.000 0.222 125 P C 0.276 177.578 177.300 0.004 0.000 1.154 125 P CA 2.077 65.179 63.100 0.004 0.000 0.874 125 P CB -0.007 31.696 31.700 0.005 0.000 0.787 126 S N -3.724 111.978 115.700 0.003 0.000 2.428 126 S HA 0.310 4.780 4.470 0.000 0.000 0.269 126 S C 0.715 175.317 174.600 0.003 0.000 1.026 126 S CA -0.100 58.102 58.200 0.003 0.000 1.019 126 S CB 0.831 64.033 63.200 0.004 0.000 1.191 126 S HN 0.130 nan 8.310 nan 0.000 0.429 127 Q N 2.561 122.363 119.800 0.003 0.000 2.410 127 Q HA -0.369 3.971 4.340 0.000 0.000 0.227 127 Q C 1.593 177.596 176.000 0.005 0.000 1.099 127 Q CA 3.468 59.273 55.803 0.003 0.000 0.988 127 Q CB -2.001 26.739 28.738 0.004 0.000 1.051 127 Q HN 1.021 nan 8.270 nan 0.000 0.518 128 T N 0.555 115.114 114.554 0.008 0.000 2.544 128 T HA -0.238 4.112 4.350 0.000 0.000 0.264 128 T C 0.591 175.296 174.700 0.009 0.000 1.096 128 T CA 2.407 64.514 62.100 0.011 0.000 1.181 128 T CB -0.365 68.509 68.868 0.011 0.000 0.864 128 T HN 0.722 nan 8.240 nan 0.000 0.415 129 K N -0.063 120.341 120.400 0.007 0.000 2.087 129 K HA 0.611 4.931 4.320 0.000 0.000 0.255 129 K C -0.998 175.603 176.600 0.001 0.000 0.988 129 K CA -0.895 55.394 56.287 0.004 0.000 0.915 129 K CB 1.184 33.688 32.500 0.007 0.000 1.043 129 K HN 0.287 nan 8.250 nan 0.000 0.457 130 I N -0.081 120.487 120.570 -0.003 0.000 3.395 130 I HA 0.531 4.701 4.170 0.000 0.000 0.318 130 I C -0.894 175.222 176.117 -0.002 0.000 1.262 130 I CA -0.932 60.366 61.300 -0.003 0.000 0.910 130 I CB 1.732 39.727 38.000 -0.009 0.000 1.329 130 I HN 0.944 nan 8.210 nan 0.000 0.485 131 I N -1.974 118.596 120.570 0.000 0.000 2.600 131 I HA 0.502 4.672 4.170 0.000 0.000 0.309 131 I C -1.770 174.354 176.117 0.012 0.000 1.966 131 I CA -0.976 60.328 61.300 0.007 0.000 0.925 131 I CB 1.549 39.559 38.000 0.017 0.000 1.481 131 I HN 0.181 nan 8.210 nan 0.000 0.652 132 V N 1.374 121.301 119.914 0.021 0.000 2.715 132 V HA 0.544 4.664 4.120 0.000 0.000 0.310 132 V C -0.360 175.759 176.094 0.042 0.000 1.054 132 V CA -0.658 61.657 62.300 0.024 0.000 0.928 132 V CB 2.077 33.911 31.823 0.019 0.000 1.007 132 V HN 0.631 nan 8.190 nan 0.000 0.437 133 K N 2.603 123.028 120.400 0.041 0.000 2.575 133 K HA 0.562 4.882 4.320 0.000 0.000 0.236 133 K C 0.243 176.879 176.600 0.059 0.000 0.976 133 K CA -0.259 56.062 56.287 0.057 0.000 0.985 133 K CB 1.808 34.332 32.500 0.041 0.000 1.198 133 K HN 0.908 nan 8.250 nan 0.000 0.464 134 G N 0.354 109.202 108.800 0.081 0.000 2.773 134 G HA2 0.498 4.458 3.960 0.000 0.000 0.186 134 G HA3 0.498 4.458 3.960 0.000 0.000 0.186 134 G C 0.211 175.174 174.900 0.105 0.000 1.411 134 G CA -0.111 45.032 45.100 0.072 0.000 1.054 134 G HN 0.469 nan 8.290 nan 0.000 0.579 135 A N -1.332 121.550 122.820 0.104 0.000 2.498 135 A HA 0.472 4.792 4.320 0.000 0.000 0.238 135 A C -0.244 177.451 177.584 0.185 0.000 1.225 135 A CA 0.187 52.305 52.037 0.134 0.000 0.978 135 A CB 0.647 19.697 19.000 0.082 0.000 1.142 135 A HN 0.360 nan 8.150 nan 0.000 0.552 136 D N 0.142 120.605 120.400 0.105 0.000 2.346 136 D HA 0.327 4.967 4.640 0.000 0.000 0.255 136 D C 0.688 176.809 176.300 -0.299 0.000 1.276 136 D CA -0.506 53.487 54.000 -0.013 0.000 0.941 136 D CB 1.472 42.261 40.800 -0.018 0.000 1.199 136 D HN 0.087 nan 8.370 nan 0.000 0.537 137 K N 0.989 120.767 120.400 -1.037 0.000 2.159 137 K HA -0.421 3.899 4.320 0.000 0.000 0.217 137 K C 1.597 177.878 176.600 -0.532 0.000 1.048 137 K CA 1.771 57.193 56.287 -1.442 0.000 0.941 137 K CB -0.734 30.311 32.500 -2.426 0.000 0.738 137 K HN 0.511 nan 8.250 nan 0.000 0.469 138 Q N 1.065 120.642 119.800 -0.371 0.000 1.703 138 Q HA -0.219 4.121 4.340 0.000 0.000 0.380 138 Q C 1.970 177.886 176.000 -0.140 0.000 1.022 138 Q CA 2.439 58.130 55.803 -0.188 0.000 0.888 138 Q CB -0.186 28.475 28.738 -0.128 0.000 0.960 138 Q HN 0.479 nan 8.270 nan 0.000 0.404 139 R N -0.392 120.046 120.500 -0.103 0.000 2.407 139 R HA -0.170 4.170 4.340 0.000 0.000 0.241 139 R C 1.989 178.256 176.300 -0.056 0.000 1.180 139 R CA 1.057 57.118 56.100 -0.065 0.000 1.048 139 R CB -0.404 29.870 30.300 -0.044 0.000 0.847 139 R HN 0.198 nan 8.270 nan 0.000 0.488 140 V N -0.271 119.592 119.914 -0.084 0.000 2.465 140 V HA 0.015 4.135 4.120 0.000 0.000 0.230 140 V C 2.475 178.547 176.094 -0.037 0.000 1.084 140 V CA 1.641 63.911 62.300 -0.050 0.000 1.092 140 V CB -1.136 30.658 31.823 -0.048 0.000 0.730 140 V HN 0.439 nan 8.190 nan 0.000 0.491 141 G N -0.206 108.560 108.800 -0.057 0.000 2.740 141 G HA2 -0.389 3.571 3.960 0.000 0.000 0.224 141 G HA3 -0.389 3.571 3.960 0.000 0.000 0.224 141 G C 1.264 176.168 174.900 0.007 0.000 1.156 141 G CA 1.905 46.996 45.100 -0.015 0.000 0.766 141 G HN 0.555 nan 8.290 nan 0.000 0.623 142 E N 0.100 120.291 120.200 -0.016 0.000 1.983 142 E HA -0.168 4.182 4.350 0.000 0.000 0.208 142 E C 2.625 179.227 176.600 0.004 0.000 1.006 142 E CA 1.367 57.765 56.400 -0.004 0.000 0.872 142 E CB -0.654 29.034 29.700 -0.021 0.000 0.806 142 E HN 0.457 nan 8.360 nan 0.000 0.510 143 L N -0.464 120.754 121.223 -0.009 0.000 2.054 143 L HA -0.313 4.027 4.340 0.000 0.000 0.220 143 L C 2.325 179.191 176.870 -0.006 0.000 1.081 143 L CA 2.219 57.053 54.840 -0.009 0.000 0.780 143 L CB -1.047 41.005 42.059 -0.012 0.000 0.893 143 L HN 0.223 nan 8.230 nan 0.000 0.438 144 A N 0.770 123.590 122.820 -0.000 0.000 1.894 144 A HA -0.306 4.014 4.320 0.000 0.000 0.220 144 A C 2.561 180.140 177.584 -0.008 0.000 1.237 144 A CA 3.478 55.517 52.037 0.003 0.000 0.660 144 A CB -1.359 17.654 19.000 0.022 0.000 0.835 144 A HN 0.780 nan 8.150 nan 0.000 0.461 145 A N -0.591 122.243 122.820 0.024 0.000 1.840 145 A HA -0.180 4.140 4.320 0.000 0.000 0.214 145 A C 1.904 179.480 177.584 -0.014 0.000 1.198 145 A CA 1.652 53.703 52.037 0.023 0.000 0.608 145 A CB -0.807 18.303 19.000 0.183 0.000 0.839 145 A HN 0.618 nan 8.150 nan 0.000 0.443 146 N N -0.434 118.270 118.700 0.007 0.000 2.655 146 N HA -0.207 4.533 4.740 0.000 0.000 0.204 146 N C 1.033 176.528 175.510 -0.026 0.000 1.089 146 N CA 1.775 54.822 53.050 -0.005 0.000 0.946 146 N CB -0.315 38.168 38.487 -0.006 0.000 0.956 146 N HN 0.487 nan 8.380 nan 0.000 0.454 147 I N -0.403 120.141 120.570 -0.045 0.000 4.197 147 I HA 0.142 4.312 4.170 0.000 0.000 0.307 147 I C 1.917 177.975 176.117 -0.098 0.000 1.236 147 I CA 0.191 61.454 61.300 -0.060 0.000 1.321 147 I CB -0.135 37.833 38.000 -0.054 0.000 1.309 147 I HN -0.143 nan 8.210 nan 0.000 0.450 148 R N 0.969 121.385 120.500 -0.141 0.000 2.154 148 R HA -0.191 4.149 4.340 0.000 0.000 0.248 148 R C 1.994 178.156 176.300 -0.231 0.000 1.155 148 R CA 1.723 57.671 56.100 -0.253 0.000 0.979 148 R CB -0.556 29.461 30.300 -0.471 0.000 0.869 148 R HN 0.528 nan 8.270 nan 0.000 0.452 149 A N 0.392 123.125 122.820 -0.144 0.000 1.864 149 A HA -0.009 4.311 4.320 0.000 0.000 0.213 149 A C 2.139 179.690 177.584 -0.054 0.000 1.266 149 A CA 0.684 52.678 52.037 -0.071 0.000 0.612 149 A CB -0.647 18.348 19.000 -0.008 0.000 0.940 149 A HN 0.044 nan 8.150 nan 0.000 0.463 150 V N 0.331 120.219 119.914 -0.043 0.000 2.404 150 V HA -0.336 3.784 4.120 0.000 0.000 0.264 150 V C 0.849 176.923 176.094 -0.034 0.000 1.214 150 V CA 2.455 64.734 62.300 -0.036 0.000 1.106 150 V CB -1.012 30.786 31.823 -0.043 0.000 0.891 150 V HN 0.628 nan 8.190 nan 0.000 0.455 151 R N -0.264 120.201 120.500 -0.058 0.000 2.415 151 R HA 0.322 4.662 4.340 0.000 0.000 0.292 151 R C -2.786 173.471 176.300 -0.071 0.000 1.295 151 R CA -2.021 54.033 56.100 -0.077 0.000 1.137 151 R CB 0.929 31.137 30.300 -0.153 0.000 1.135 151 R HN 0.191 nan 8.270 nan 0.000 0.560 152 P HA -0.139 nan 4.420 nan 0.000 0.255 152 P C -1.744 175.585 177.300 0.048 0.000 1.132 152 P CA -0.129 62.992 63.100 0.036 0.000 0.766 152 P CB 0.312 32.064 31.700 0.088 0.000 0.715 153 P HA -0.029 nan 4.420 nan 0.000 0.251 153 P C -0.313 177.046 177.300 0.097 0.000 1.223 153 P CA 0.239 63.370 63.100 0.052 0.000 0.796 153 P CB -0.011 31.702 31.700 0.022 0.000 1.068 154 E N 2.063 122.335 120.200 0.121 0.000 0.706 154 E HA -0.166 4.184 4.350 0.000 0.000 0.354 154 E C -1.667 175.005 176.600 0.121 0.000 0.731 154 E CA -0.194 56.307 56.400 0.169 0.000 1.332 154 E CB -0.719 29.190 29.700 0.349 0.000 0.404 154 E HN 0.417 nan 8.360 nan 0.000 0.359 155 P HA -0.005 nan 4.420 nan 0.000 0.243 155 P C -0.123 177.157 177.300 -0.033 0.000 1.672 155 P CA 0.048 63.140 63.100 -0.013 0.000 1.000 155 P CB 0.005 31.678 31.700 -0.044 0.000 1.562 156 Y N 2.072 122.396 120.300 0.041 0.000 2.256 156 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 156 Y C 1.725 177.641 175.900 0.027 0.000 1.155 156 Y CA 1.785 59.904 58.100 0.033 0.000 1.203 156 Y CB -0.188 38.292 38.460 0.034 0.000 0.980 156 Y HN 0.149 nan 8.280 nan 0.000 0.530 157 K N -2.421 118.082 120.400 0.172 0.000 2.598 157 K HA 0.399 4.719 4.320 0.000 0.000 0.185 157 K C -0.042 176.603 176.600 0.075 0.000 1.458 157 K CA 0.343 56.691 56.287 0.102 0.000 1.079 157 K CB 0.340 32.895 32.500 0.091 0.000 1.253 157 K HN 0.048 nan 8.250 nan 0.000 0.592 158 G N 0.955 109.806 108.800 0.084 0.000 2.992 158 G HA2 0.153 4.113 3.960 0.000 0.000 0.677 158 G HA3 0.153 4.113 3.960 0.000 0.000 0.677 158 G C -1.244 173.698 174.900 0.071 0.000 1.191 158 G CA -0.364 44.775 45.100 0.066 0.000 1.178 158 G HN 0.385 nan 8.290 nan 0.000 0.506 159 K N 0.629 121.085 120.400 0.093 0.000 2.891 159 K HA 0.590 4.910 4.320 0.000 0.000 0.315 159 K C 0.045 176.753 176.600 0.180 0.000 1.197 159 K CA 0.382 56.738 56.287 0.115 0.000 0.974 159 K CB 0.742 33.291 32.500 0.082 0.000 1.351 159 K HN 2.538 nan 8.250 nan 0.000 0.404 160 G N 2.126 111.043 108.800 0.195 0.000 2.354 160 G HA2 0.114 4.074 3.960 0.000 0.000 0.582 160 G HA3 0.114 4.074 3.960 0.000 0.000 0.582 160 G C -0.877 174.049 174.900 0.043 0.000 1.316 160 G CA -0.599 44.596 45.100 0.159 0.000 0.995 160 G HN 1.027 nan 8.290 nan 0.000 0.573 161 I N -1.426 119.122 120.570 -0.037 0.000 2.598 161 I HA 0.705 4.875 4.170 0.000 0.000 0.284 161 I C 0.236 176.271 176.117 -0.135 0.000 1.140 161 I CA -0.046 61.197 61.300 -0.095 0.000 1.420 161 I CB 0.359 38.273 38.000 -0.143 0.000 1.387 161 I HN 0.596 nan 8.210 nan 0.000 0.553 162 R N 4.535 124.952 120.500 -0.140 0.000 2.604 162 R HA 0.416 4.756 4.340 0.000 0.000 0.281 162 R C -1.537 174.687 176.300 -0.127 0.000 1.020 162 R CA -0.821 55.198 56.100 -0.135 0.000 0.899 162 R CB 1.774 32.080 30.300 0.011 0.000 1.205 162 R HN 0.538 nan 8.270 nan 0.000 0.450 163 Y N 1.428 121.733 120.300 0.009 0.000 2.729 163 Y HA -0.029 4.521 4.550 0.000 0.000 0.331 163 Y C 0.617 176.524 175.900 0.011 0.000 1.208 163 Y CA -0.158 57.947 58.100 0.009 0.000 1.521 163 Y CB 0.024 38.487 38.460 0.005 0.000 1.233 163 Y HN 0.299 nan 8.280 nan 0.000 0.539 164 E N 2.462 122.738 120.200 0.127 0.000 2.820 164 E HA 0.178 4.528 4.350 0.000 0.000 0.251 164 E C 0.757 177.408 176.600 0.084 0.000 0.944 164 E CA 1.129 57.578 56.400 0.082 0.000 0.955 164 E CB -0.221 29.516 29.700 0.062 0.000 0.904 164 E HN 0.830 nan 8.360 nan 0.000 0.513 165 G N 2.951 111.790 108.800 0.065 0.000 2.742 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.257 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.257 165 G C 0.224 175.159 174.900 0.058 0.000 1.143 165 G CA -0.136 44.995 45.100 0.053 0.000 1.064 165 G HN 0.335 nan 8.290 nan 0.000 0.529 166 E N -0.431 119.806 120.200 0.061 0.000 3.700 166 E HA 0.816 5.166 4.350 0.000 0.000 0.357 166 E C 1.728 178.353 176.600 0.041 0.000 0.577 166 E CA 0.853 57.291 56.400 0.063 0.000 1.888 166 E CB 0.105 29.854 29.700 0.083 0.000 2.230 166 E HN 1.117 nan 8.360 nan 0.000 0.479 167 L N -3.358 117.889 121.223 0.039 0.000 2.382 167 L HA 0.313 4.653 4.340 0.000 0.000 0.313 167 L C 0.075 176.962 176.870 0.028 0.000 0.638 167 L CA -0.676 54.181 54.840 0.028 0.000 1.170 167 L CB -0.043 42.029 42.059 0.020 0.000 1.705 167 L HN 0.127 nan 8.230 nan 0.000 0.334 168 V N -1.811 118.116 119.914 0.021 0.000 7.022 168 V HA 0.757 4.877 4.120 0.000 0.000 0.242 168 V C -0.192 175.910 176.094 0.014 0.000 1.627 168 V CA -0.223 62.090 62.300 0.022 0.000 0.737 168 V CB 1.314 33.149 31.823 0.021 0.000 1.827 168 V HN 0.853 nan 8.190 nan 0.000 0.336 169 R N -1.237 119.271 120.500 0.013 0.000 4.513 169 R HA 0.375 4.715 4.340 0.000 0.000 0.250 169 R C -1.921 174.388 176.300 0.015 0.000 0.900 169 R CA -0.334 55.770 56.100 0.006 0.000 0.654 169 R CB -0.401 29.895 30.300 -0.006 0.000 2.010 169 R HN 0.387 nan 8.270 nan 0.000 0.380 170 L N 0.000 121.236 121.223 0.021 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.858 54.840 0.030 0.000 0.813 170 L CB 0.000 42.071 42.059 0.021 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502