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 3nkg_1_B DATA FIRST_RESID 0 DATA SEQUENCE APNPISIPID LSQAGSVVEK EVKIEESWSY HLILQFAVHD RKEDGGLDGK DATA SEQUENCE RVWKFLGFNS YDPRDGKQVG YVDYRLAKSE LGDLIDETYD CDGTVVPIKI DATA SEQUENCE TIHQINQDNT KKLIADNLYX TKGNGSGAYT RDITTISLDK GKYIFRIENI DATA SEQUENCE EAFSEXIGRK VDFTIYINKR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.572 177.584 -0.021 0.000 1.274 0 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 0 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 1 P HA 0.284 nan 4.420 nan 0.000 0.269 1 P C -0.766 176.567 177.300 0.056 0.000 1.209 1 P CA -0.300 62.826 63.100 0.045 0.000 0.776 1 P CB 0.192 31.953 31.700 0.101 0.000 0.876 2 N N 2.182 120.909 118.700 0.044 0.000 2.508 2 N HA 0.188 4.927 4.740 -0.001 0.000 0.264 2 N C -2.079 173.468 175.510 0.062 0.000 1.216 2 N CA -0.897 52.176 53.050 0.039 0.000 0.943 2 N CB -0.649 37.848 38.487 0.017 0.000 1.113 2 N HN 0.331 nan 8.380 nan 0.000 0.447 3 P HA 0.221 nan 4.420 nan 0.000 0.269 3 P C -0.309 177.006 177.300 0.025 0.000 1.215 3 P CA 0.133 63.277 63.100 0.073 0.000 0.780 3 P CB 0.666 32.377 31.700 0.017 0.000 0.898 4 I N 0.913 121.487 120.570 0.007 0.000 2.433 4 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 4 I C 0.039 176.137 176.117 -0.032 0.000 1.001 4 I CA -0.210 61.077 61.300 -0.021 0.000 1.119 4 I CB 1.756 39.726 38.000 -0.050 0.000 1.289 4 I HN 0.188 nan 8.210 nan 0.000 0.438 5 S N 6.578 122.272 115.700 -0.010 0.000 2.548 5 S HA 0.756 5.225 4.470 -0.001 0.000 0.286 5 S C -0.685 173.942 174.600 0.045 0.000 1.098 5 S CA -0.595 57.606 58.200 0.003 0.000 0.930 5 S CB 2.180 65.367 63.200 -0.023 0.000 1.070 5 S HN 0.551 nan 8.310 nan 0.000 0.480 6 I N -0.472 120.156 120.570 0.097 0.000 2.607 6 I HA 0.615 4.784 4.170 -0.001 0.000 0.290 6 I C -3.230 172.931 176.117 0.072 0.000 1.129 6 I CA -2.958 58.394 61.300 0.086 0.000 1.042 6 I CB 2.265 40.331 38.000 0.111 0.000 1.242 6 I HN 0.270 nan 8.210 nan 0.000 0.421 7 P HA 0.307 nan 4.420 nan 0.000 0.268 7 P C -0.827 176.482 177.300 0.015 0.000 1.204 7 P CA 0.107 63.210 63.100 0.005 0.000 0.768 7 P CB 0.844 32.540 31.700 -0.006 0.000 0.842 8 I N 2.017 122.586 120.570 -0.001 0.000 2.608 8 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 8 I C -0.905 175.209 176.117 -0.006 0.000 1.049 8 I CA -0.914 60.391 61.300 0.008 0.000 1.063 8 I CB 2.065 40.084 38.000 0.032 0.000 1.248 8 I HN 0.129 nan 8.210 nan 0.000 0.424 9 D N 7.151 127.562 120.400 0.019 0.000 2.443 9 D HA 0.269 4.908 4.640 -0.001 0.000 0.221 9 D C 0.590 176.935 176.300 0.074 0.000 1.097 9 D CA -0.159 53.859 54.000 0.031 0.000 0.865 9 D CB 0.979 41.797 40.800 0.030 0.000 1.034 9 D HN 0.517 nan 8.370 nan 0.000 0.511 10 L N 2.355 123.636 121.223 0.097 0.000 2.554 10 L HA -0.021 4.319 4.340 -0.001 0.000 0.226 10 L C 2.037 179.064 176.870 0.262 0.000 1.137 10 L CA 0.329 55.299 54.840 0.216 0.000 0.863 10 L CB -0.160 42.043 42.059 0.240 0.000 0.985 10 L HN 0.339 nan 8.230 nan 0.000 0.451 11 S N -1.281 114.510 115.700 0.153 0.000 2.562 11 S HA -0.101 4.369 4.470 -0.001 0.000 0.221 11 S C 0.760 175.409 174.600 0.082 0.000 0.975 11 S CA -0.101 58.176 58.200 0.128 0.000 0.918 11 S CB -0.020 63.229 63.200 0.082 0.000 0.772 11 S HN 0.506 nan 8.310 nan 0.000 0.531 12 Q N 0.956 120.801 119.800 0.075 0.000 2.325 12 Q HA 0.665 5.004 4.340 -0.001 0.000 0.270 12 Q C -0.897 175.126 176.000 0.038 0.000 1.020 12 Q CA -0.801 55.028 55.803 0.043 0.000 0.785 12 Q CB 1.738 30.498 28.738 0.036 0.000 1.259 12 Q HN 0.370 nan 8.270 nan 0.000 0.452 13 A N 2.686 125.512 122.820 0.010 0.000 2.524 13 A HA 0.462 4.782 4.320 -0.001 0.000 0.250 13 A C 1.155 178.748 177.584 0.016 0.000 1.078 13 A CA 0.855 52.894 52.037 0.003 0.000 0.761 13 A CB -0.549 18.438 19.000 -0.022 0.000 1.012 13 A HN 1.497 nan 8.150 nan 0.000 0.500 14 G N 1.742 110.558 108.800 0.027 0.000 2.143 14 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.249 14 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.249 14 G C 0.560 175.476 174.900 0.026 0.000 0.981 14 G CA 0.535 45.650 45.100 0.025 0.000 0.665 14 G HN 1.539 nan 8.290 nan 0.000 0.528 15 S N -0.716 115.005 115.700 0.034 0.000 2.549 15 S HA 0.477 4.947 4.470 -0.001 0.000 0.286 15 S C 0.496 175.112 174.600 0.025 0.000 1.314 15 S CA 0.336 58.554 58.200 0.031 0.000 1.062 15 S CB 0.860 64.084 63.200 0.040 0.000 0.865 15 S HN 0.938 nan 8.310 nan 0.000 0.498 16 V N 5.582 125.505 119.914 0.016 0.000 2.656 16 V HA 0.698 4.818 4.120 -0.001 0.000 0.307 16 V C -0.308 175.788 176.094 0.002 0.000 1.051 16 V CA -0.666 61.638 62.300 0.008 0.000 0.893 16 V CB 1.869 33.696 31.823 0.008 0.000 0.999 16 V HN 0.671 nan 8.190 nan 0.000 0.426 17 V N 3.852 123.760 119.914 -0.010 0.000 2.876 17 V HA 0.736 4.856 4.120 -0.001 0.000 0.312 17 V C -0.979 175.109 176.094 -0.009 0.000 1.085 17 V CA -0.229 62.066 62.300 -0.008 0.000 0.945 17 V CB 2.140 33.957 31.823 -0.010 0.000 1.017 17 V HN 1.059 nan 8.190 nan 0.000 0.428 18 E N 4.002 124.209 120.200 0.011 0.000 2.272 18 E HA 0.700 5.049 4.350 -0.001 0.000 0.269 18 E C -1.588 175.043 176.600 0.051 0.000 0.877 18 E CA -0.857 55.563 56.400 0.034 0.000 0.755 18 E CB 1.975 31.691 29.700 0.027 0.000 1.192 18 E HN 0.601 nan 8.360 nan 0.000 0.422 19 K N 2.597 123.053 120.400 0.093 0.000 2.535 19 K HA 0.204 4.523 4.320 -0.001 0.000 0.251 19 K C -1.645 175.040 176.600 0.142 0.000 0.942 19 K CA -0.568 55.774 56.287 0.092 0.000 0.798 19 K CB 1.663 34.207 32.500 0.073 0.000 1.267 19 K HN 0.479 nan 8.250 nan 0.000 0.434 20 E N 3.078 123.343 120.200 0.108 0.000 2.290 20 E HA 0.301 4.651 4.350 -0.001 0.000 0.277 20 E C -1.077 175.596 176.600 0.122 0.000 1.035 20 E CA -0.507 55.971 56.400 0.131 0.000 0.873 20 E CB 0.806 30.555 29.700 0.082 0.000 1.029 20 E HN 0.341 nan 8.360 nan 0.000 0.419 21 V N 5.847 125.877 119.914 0.193 0.000 2.444 21 V HA 0.230 4.350 4.120 -0.001 0.000 0.294 21 V C -0.230 175.975 176.094 0.184 0.000 1.022 21 V CA -0.752 61.620 62.300 0.119 0.000 0.850 21 V CB 1.578 33.392 31.823 -0.015 0.000 0.992 21 V HN 0.610 nan 8.190 nan 0.000 0.426 22 K N 5.500 125.957 120.400 0.094 0.000 2.253 22 K HA 0.484 4.803 4.320 -0.001 0.000 0.277 22 K C -0.807 175.836 176.600 0.072 0.000 1.053 22 K CA -0.617 55.729 56.287 0.098 0.000 0.892 22 K CB 0.687 33.222 32.500 0.057 0.000 1.102 22 K HN 0.476 nan 8.250 nan 0.000 0.469 23 I N 5.051 125.695 120.570 0.123 0.000 2.312 23 I HA 0.067 4.236 4.170 -0.001 0.000 0.291 23 I C 1.006 177.187 176.117 0.107 0.000 1.031 23 I CA -0.014 61.315 61.300 0.048 0.000 1.293 23 I CB 1.332 39.366 38.000 0.058 0.000 1.403 23 I HN 0.738 nan 8.210 nan 0.000 0.484 24 E N 4.143 124.410 120.200 0.112 0.000 2.318 24 E HA 0.031 4.381 4.350 -0.001 0.000 0.193 24 E C 0.357 177.036 176.600 0.130 0.000 0.998 24 E CA 0.414 56.877 56.400 0.105 0.000 0.859 24 E CB 0.835 30.583 29.700 0.080 0.000 0.812 24 E HN 0.612 nan 8.360 nan 0.000 0.492 25 E N 0.655 120.978 120.200 0.205 0.000 2.260 25 E HA 0.224 4.574 4.350 -0.001 0.000 0.266 25 E C -1.174 175.631 176.600 0.341 0.000 0.887 25 E CA -0.273 56.255 56.400 0.214 0.000 0.777 25 E CB 1.398 31.177 29.700 0.131 0.000 1.205 25 E HN -0.239 nan 8.360 nan 0.000 0.414 26 S N 5.196 121.069 115.700 0.289 0.000 2.506 26 S HA 0.083 4.552 4.470 -0.001 0.000 0.291 26 S C -0.951 173.921 174.600 0.454 0.000 1.230 26 S CA 0.018 58.409 58.200 0.318 0.000 1.107 26 S CB -0.108 63.221 63.200 0.214 0.000 0.942 26 S HN 0.450 nan 8.310 nan 0.000 0.502 27 W N 1.269 122.678 121.300 0.180 0.000 2.760 27 W HA 0.299 4.959 4.660 -0.000 0.000 0.430 27 W C -0.911 175.606 176.519 -0.003 0.000 1.072 27 W CA -0.674 56.672 57.345 0.002 0.000 1.181 27 W CB 1.009 30.358 29.460 -0.185 0.000 1.466 27 W HN 0.490 nan 8.180 nan 0.000 0.597 28 S N 0.917 116.364 115.700 -0.421 0.000 2.578 28 S HA 0.737 5.207 4.470 -0.001 0.000 0.283 28 S C -1.545 172.835 174.600 -0.367 0.000 1.195 28 S CA -0.178 57.874 58.200 -0.247 0.000 1.050 28 S CB 1.981 64.957 63.200 -0.372 0.000 1.012 28 S HN 0.267 nan 8.310 nan 0.000 0.511 29 Y N 0.415 120.588 120.300 -0.213 0.000 2.442 29 Y HA 0.395 4.944 4.550 -0.001 0.000 0.344 29 Y C 0.361 176.017 175.900 -0.406 0.000 0.976 29 Y CA -0.916 57.005 58.100 -0.297 0.000 1.040 29 Y CB 1.432 39.805 38.460 -0.144 0.000 1.228 29 Y HN 0.699 nan 8.280 nan 0.000 0.451 30 H N 3.835 122.726 119.070 -0.298 0.000 2.610 30 H HA 0.384 4.940 4.556 -0.001 0.000 0.336 30 H C -0.652 174.550 175.328 -0.209 0.000 1.087 30 H CA -0.134 55.721 56.048 -0.321 0.000 1.405 30 H CB 0.922 30.326 29.762 -0.597 0.000 1.460 30 H HN 0.522 nan 8.280 nan 0.000 0.538 31 L N 5.256 126.471 121.223 -0.013 0.000 2.313 31 L HA 0.518 4.857 4.340 -0.001 0.000 0.283 31 L C 0.412 177.206 176.870 -0.128 0.000 1.013 31 L CA -0.576 54.181 54.840 -0.137 0.000 0.816 31 L CB 1.096 43.160 42.059 0.009 0.000 1.236 31 L HN 0.518 nan 8.230 nan 0.000 0.419 32 I N 0.460 120.885 120.570 -0.242 0.000 3.095 32 I HA 0.580 4.750 4.170 -0.001 0.000 0.310 32 I C -1.365 174.678 176.117 -0.123 0.000 1.196 32 I CA -1.049 60.201 61.300 -0.083 0.000 0.985 32 I CB 2.411 40.433 38.000 0.037 0.000 1.250 32 I HN 0.387 nan 8.210 nan 0.000 0.446 33 L N 2.817 124.052 121.223 0.020 0.000 2.309 33 L HA 0.542 4.882 4.340 -0.001 0.000 0.282 33 L C -0.533 176.342 176.870 0.009 0.000 1.036 33 L CA -0.465 54.368 54.840 -0.013 0.000 0.806 33 L CB 1.569 43.641 42.059 0.022 0.000 1.220 33 L HN 0.604 nan 8.230 nan 0.000 0.429 34 Q N 2.805 122.540 119.800 -0.107 0.000 2.333 34 Q HA 0.523 4.862 4.340 -0.001 0.000 0.267 34 Q C -1.514 174.405 176.000 -0.135 0.000 1.012 34 Q CA -0.574 55.222 55.803 -0.011 0.000 0.824 34 Q CB 2.466 31.179 28.738 -0.042 0.000 1.290 34 Q HN 0.342 nan 8.270 nan 0.000 0.449 35 F N 1.153 121.102 119.950 -0.001 0.000 2.415 35 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 35 F C 0.489 176.224 175.800 -0.108 0.000 1.119 35 F CA -0.850 57.119 58.000 -0.051 0.000 1.069 35 F CB 1.251 40.224 39.000 -0.045 0.000 1.124 35 F HN 0.549 nan 8.300 nan 0.000 0.472 36 A N 3.051 125.858 122.820 -0.022 0.000 2.371 36 A HA 0.669 4.989 4.320 -0.001 0.000 0.257 36 A C -0.579 176.869 177.584 -0.226 0.000 1.089 36 A CA -0.358 51.610 52.037 -0.115 0.000 0.794 36 A CB 0.453 19.373 19.000 -0.133 0.000 1.029 36 A HN 0.587 nan 8.150 nan 0.000 0.488 37 V N 3.133 122.859 119.914 -0.314 0.000 2.789 37 V HA 0.279 4.399 4.120 -0.001 0.000 0.311 37 V C -0.330 175.571 176.094 -0.321 0.000 1.073 37 V CA -0.896 61.146 62.300 -0.430 0.000 0.921 37 V CB 1.776 33.150 31.823 -0.748 0.000 1.009 37 V HN 0.971 nan 8.190 nan 0.000 0.426 38 H N 1.805 120.795 119.070 -0.133 0.000 2.897 38 H HA 0.081 4.636 4.556 -0.001 0.000 0.347 38 H C -0.404 174.881 175.328 -0.072 0.000 1.068 38 H CA 0.029 56.029 56.048 -0.081 0.000 1.426 38 H CB 0.585 30.313 29.762 -0.057 0.000 1.410 38 H HN 0.589 nan 8.280 nan 0.000 0.597 39 D N 2.071 122.525 120.400 0.090 0.000 2.487 39 D HA -0.071 4.569 4.640 -0.001 0.000 0.243 39 D C 1.580 177.908 176.300 0.046 0.000 1.154 39 D CA 0.145 54.171 54.000 0.044 0.000 0.876 39 D CB 0.581 41.402 40.800 0.035 0.000 1.161 39 D HN 0.519 nan 8.370 nan 0.000 0.478 40 R N 2.977 123.501 120.500 0.039 0.000 2.133 40 R HA -0.297 4.043 4.340 -0.001 0.000 0.247 40 R C 2.111 178.430 176.300 0.032 0.000 1.151 40 R CA 2.287 58.413 56.100 0.044 0.000 0.971 40 R CB -0.027 30.303 30.300 0.049 0.000 0.866 40 R HN 0.432 nan 8.270 nan 0.000 0.447 41 K N 0.920 121.335 120.400 0.025 0.000 2.211 41 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 41 K C 1.813 178.419 176.600 0.009 0.000 1.047 41 K CA 1.720 58.016 56.287 0.016 0.000 0.935 41 K CB -0.414 32.093 32.500 0.012 0.000 0.728 41 K HN 0.388 nan 8.250 nan 0.000 0.452 42 E N 1.031 121.236 120.200 0.008 0.000 2.076 42 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 42 E C 0.761 177.349 176.600 -0.019 0.000 0.979 42 E CA 1.561 57.955 56.400 -0.011 0.000 0.807 42 E CB 0.114 29.800 29.700 -0.023 0.000 0.761 42 E HN 0.935 nan 8.360 nan 0.000 0.454 43 D N -1.906 118.490 120.400 -0.007 0.000 2.563 43 D HA 0.190 4.829 4.640 -0.001 0.000 0.237 43 D C 0.997 177.304 176.300 0.011 0.000 1.282 43 D CA 0.243 54.238 54.000 -0.009 0.000 0.816 43 D CB 0.250 41.038 40.800 -0.020 0.000 1.066 43 D HN 0.118 nan 8.370 nan 0.000 0.501 44 G N 0.139 108.950 108.800 0.018 0.000 2.168 44 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.257 44 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.257 44 G C 1.212 176.138 174.900 0.044 0.000 0.997 44 G CA 0.534 45.650 45.100 0.027 0.000 0.708 44 G HN 1.463 nan 8.290 nan 0.000 0.520 45 G N -1.866 106.965 108.800 0.052 0.000 2.157 45 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.239 45 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.239 45 G C 1.123 176.074 174.900 0.085 0.000 0.982 45 G CA 0.967 46.114 45.100 0.078 0.000 0.650 45 G HN 1.543 nan 8.290 nan 0.000 0.527 46 L N 1.279 122.539 121.223 0.061 0.000 2.012 46 L HA 0.087 4.427 4.340 -0.001 0.000 0.210 46 L C 2.164 179.077 176.870 0.071 0.000 1.073 46 L CA 3.212 58.087 54.840 0.059 0.000 0.748 46 L CB -0.635 41.446 42.059 0.037 0.000 0.891 46 L HN 0.297 nan 8.230 nan 0.000 0.431 47 D N -1.137 119.306 120.400 0.072 0.000 2.117 47 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 47 D C 2.164 178.466 176.300 0.003 0.000 0.982 47 D CA 1.317 55.360 54.000 0.072 0.000 0.828 47 D CB -0.377 40.524 40.800 0.170 0.000 0.967 47 D HN 0.423 nan 8.370 nan 0.000 0.464 48 G N 0.167 108.964 108.800 -0.005 0.000 2.422 48 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 48 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 48 G C 1.627 176.678 174.900 0.252 0.000 1.146 48 G CA 0.615 45.706 45.100 -0.014 0.000 0.769 48 G HN 0.257 nan 8.290 nan 0.000 0.547 49 K N 0.065 120.611 120.400 0.244 0.000 2.097 49 K HA -0.003 4.316 4.320 -0.001 0.000 0.205 49 K C 2.727 179.449 176.600 0.203 0.000 1.050 49 K CA 0.608 57.062 56.287 0.278 0.000 0.938 49 K CB -0.138 32.465 32.500 0.171 0.000 0.718 49 K HN 0.200 nan 8.250 nan 0.000 0.442 50 R N 0.521 121.100 120.500 0.132 0.000 2.073 50 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 50 R C 2.354 178.728 176.300 0.123 0.000 1.134 50 R CA 1.192 57.356 56.100 0.108 0.000 0.952 50 R CB -0.491 29.852 30.300 0.071 0.000 0.850 50 R HN 0.002 nan 8.270 nan 0.000 0.433 51 V N 0.082 120.041 119.914 0.075 0.000 2.295 51 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 51 V C 2.028 178.225 176.094 0.172 0.000 1.049 51 V CA 1.425 63.736 62.300 0.017 0.000 1.024 51 V CB -0.605 31.137 31.823 -0.134 0.000 0.648 51 V HN 0.478 nan 8.190 nan 0.000 0.447 52 W N 1.574 122.903 121.300 0.048 0.000 2.321 52 W HA -0.241 4.418 4.660 -0.000 0.000 0.306 52 W C 2.578 179.048 176.519 -0.083 0.000 1.217 52 W CA 2.305 59.604 57.345 -0.077 0.000 1.257 52 W CB -0.570 28.816 29.460 -0.123 0.000 1.145 52 W HN 0.275 nan 8.180 nan 0.000 0.509 53 K N -0.805 119.741 120.400 0.244 0.000 2.032 53 K HA -0.272 4.048 4.320 -0.001 0.000 0.209 53 K C 2.375 179.177 176.600 0.337 0.000 1.048 53 K CA 1.970 58.386 56.287 0.213 0.000 0.927 53 K CB -1.062 31.521 32.500 0.139 0.000 0.712 53 K HN 0.071 nan 8.250 nan 0.000 0.441 54 F N 1.293 121.301 119.950 0.096 0.000 2.134 54 F HA -0.124 4.402 4.527 -0.000 0.000 0.299 54 F C 1.704 177.480 175.800 -0.040 0.000 1.097 54 F CA 1.277 59.283 58.000 0.009 0.000 1.264 54 F CB 0.046 38.978 39.000 -0.113 0.000 1.001 54 F HN -0.012 nan 8.300 nan 0.000 0.479 55 L N -0.376 120.912 121.223 0.108 0.000 2.109 55 L HA 0.161 4.501 4.340 -0.001 0.000 0.207 55 L C 1.294 178.186 176.870 0.037 0.000 1.086 55 L CA 0.601 55.436 54.840 -0.009 0.000 0.760 55 L CB -1.093 40.945 42.059 -0.034 0.000 0.910 55 L HN 0.411 nan 8.230 nan 0.000 0.437 56 G N -1.621 107.268 108.800 0.149 0.000 2.592 56 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.684 56 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.684 56 G C -0.368 174.636 174.900 0.173 0.000 1.291 56 G CA -0.334 44.909 45.100 0.239 0.000 0.891 56 G HN -0.041 nan 8.290 nan 0.000 0.544 57 F N 0.495 120.562 119.950 0.197 0.000 2.711 57 F HA 0.311 4.838 4.527 -0.000 0.000 0.296 57 F C 1.522 177.373 175.800 0.084 0.000 1.096 57 F CA -0.166 57.942 58.000 0.179 0.000 1.280 57 F CB 0.201 39.236 39.000 0.059 0.000 1.060 57 F HN 0.350 nan 8.300 nan 0.000 0.608 58 N N 0.772 119.596 118.700 0.208 0.000 2.482 58 N HA 0.215 4.955 4.740 -0.001 0.000 0.260 58 N C -0.436 175.070 175.510 -0.008 0.000 1.236 58 N CA 0.332 53.412 53.050 0.051 0.000 0.938 58 N CB 1.012 39.540 38.487 0.067 0.000 1.128 58 N HN -0.118 nan 8.380 nan 0.000 0.448 59 S N 0.590 116.151 115.700 -0.232 0.000 2.526 59 S HA 0.591 5.061 4.470 -0.001 0.000 0.293 59 S C -1.337 173.016 174.600 -0.411 0.000 1.092 59 S CA -0.551 57.556 58.200 -0.156 0.000 0.980 59 S CB 0.898 64.054 63.200 -0.074 0.000 1.048 59 S HN 0.365 nan 8.310 nan 0.000 0.483 60 Y N 0.560 120.882 120.300 0.036 0.000 2.442 60 Y HA 0.331 4.881 4.550 -0.001 0.000 0.344 60 Y C -0.168 175.744 175.900 0.020 0.000 0.976 60 Y CA -1.109 57.012 58.100 0.036 0.000 1.040 60 Y CB 1.085 39.570 38.460 0.043 0.000 1.228 60 Y HN 0.512 nan 8.280 nan 0.000 0.451 61 D N 4.936 125.423 120.400 0.146 0.000 2.371 61 D HA 0.100 4.740 4.640 -0.001 0.000 0.256 61 D C -1.706 174.653 176.300 0.099 0.000 1.193 61 D CA -2.009 52.043 54.000 0.087 0.000 0.881 61 D CB 1.484 42.324 40.800 0.066 0.000 1.143 61 D HN 0.237 nan 8.370 nan 0.000 0.473 62 P HA -0.022 nan 4.420 nan 0.000 0.233 62 P C 1.058 178.411 177.300 0.088 0.000 1.167 62 P CA 0.500 63.644 63.100 0.074 0.000 0.770 62 P CB 0.446 32.177 31.700 0.051 0.000 0.837 63 R N 0.690 121.246 120.500 0.093 0.000 2.092 63 R HA -0.097 4.242 4.340 -0.001 0.000 0.231 63 R C 1.019 177.353 176.300 0.057 0.000 1.119 63 R CA 1.862 58.006 56.100 0.072 0.000 0.970 63 R CB -0.264 30.073 30.300 0.063 0.000 0.864 63 R HN 0.334 nan 8.270 nan 0.000 0.440 64 D N -3.601 116.838 120.400 0.066 0.000 2.497 64 D HA 0.115 4.755 4.640 -0.001 0.000 0.256 64 D C 0.837 177.184 176.300 0.079 0.000 1.273 64 D CA 0.448 54.486 54.000 0.062 0.000 0.812 64 D CB 0.455 41.284 40.800 0.047 0.000 1.190 64 D HN 0.130 nan 8.370 nan 0.000 0.524 65 G N 1.004 109.866 108.800 0.103 0.000 2.179 65 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 65 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 65 G C 0.214 175.235 174.900 0.201 0.000 0.977 65 G CA 0.283 45.462 45.100 0.132 0.000 0.641 65 G HN 0.560 nan 8.290 nan 0.000 0.533 66 K N 0.826 121.318 120.400 0.154 0.000 2.451 66 K HA 0.230 4.550 4.320 -0.001 0.000 0.280 66 K C 0.760 177.462 176.600 0.169 0.000 1.020 66 K CA -0.187 56.185 56.287 0.142 0.000 1.008 66 K CB 0.266 32.813 32.500 0.078 0.000 0.917 66 K HN 0.401 nan 8.250 nan 0.000 0.478 67 Q N 3.223 123.111 119.800 0.147 0.000 2.262 67 Q HA 0.040 4.380 4.340 -0.001 0.000 0.272 67 Q C 0.465 176.397 176.000 -0.113 0.000 1.076 67 Q CA -0.258 55.476 55.803 -0.115 0.000 0.905 67 Q CB 0.624 29.290 28.738 -0.120 0.000 1.182 67 Q HN 0.565 nan 8.270 nan 0.000 0.390 68 V N 0.959 120.780 119.914 -0.155 0.000 3.528 68 V HA 0.538 4.657 4.120 -0.001 0.000 0.294 68 V C 0.413 176.466 176.094 -0.068 0.000 1.404 68 V CA 0.299 62.556 62.300 -0.071 0.000 1.065 68 V CB 0.520 32.322 31.823 -0.034 0.000 0.904 68 V HN 0.594 nan 8.190 nan 0.000 0.435 69 G N -0.137 108.589 108.800 -0.123 0.000 2.733 69 G HA2 0.551 4.511 3.960 -0.001 0.000 0.289 69 G HA3 0.551 4.511 3.960 -0.001 0.000 0.289 69 G C -2.090 172.797 174.900 -0.021 0.000 1.473 69 G CA -0.575 44.494 45.100 -0.052 0.000 1.123 69 G HN 0.277 nan 8.290 nan 0.000 0.544 70 Y N 2.665 122.931 120.300 -0.057 0.000 2.391 70 Y HA 0.725 5.275 4.550 -0.001 0.000 0.341 70 Y C -1.278 174.633 175.900 0.018 0.000 0.965 70 Y CA -0.964 57.119 58.100 -0.028 0.000 1.067 70 Y CB 2.286 40.729 38.460 -0.029 0.000 1.199 70 Y HN 0.469 nan 8.280 nan 0.000 0.450 71 V N 5.808 125.231 119.914 -0.819 0.000 2.686 71 V HA 0.247 4.367 4.120 -0.001 0.000 0.306 71 V C -0.958 174.655 176.094 -0.801 0.000 1.065 71 V CA -0.925 61.006 62.300 -0.615 0.000 0.894 71 V CB 1.952 33.659 31.823 -0.192 0.000 1.004 71 V HN 0.876 nan 8.190 nan 0.000 0.424 72 D N 1.248 121.319 120.400 -0.549 0.000 2.312 72 D HA 0.233 4.873 4.640 -0.001 0.000 0.248 72 D C 0.841 177.027 176.300 -0.191 0.000 1.086 72 D CA -0.234 53.600 54.000 -0.277 0.000 0.948 72 D CB 0.992 41.761 40.800 -0.051 0.000 1.162 72 D HN 0.545 nan 8.370 nan 0.000 0.446 73 Y N 2.654 122.862 120.300 -0.154 0.000 2.139 73 Y HA -0.290 4.260 4.550 -0.001 0.000 0.282 73 Y C 1.989 177.774 175.900 -0.191 0.000 1.179 73 Y CA 1.865 59.885 58.100 -0.134 0.000 1.161 73 Y CB 0.011 38.444 38.460 -0.045 0.000 0.970 73 Y HN 0.418 nan 8.280 nan 0.000 0.511 74 R N -0.073 120.297 120.500 -0.217 0.000 2.119 74 R HA -0.228 4.111 4.340 -0.001 0.000 0.246 74 R C 2.341 178.400 176.300 -0.402 0.000 1.146 74 R CA 2.067 57.985 56.100 -0.303 0.000 0.962 74 R CB -0.677 29.558 30.300 -0.108 0.000 0.863 74 R HN 0.429 nan 8.270 nan 0.000 0.442 75 L N -0.305 120.693 121.223 -0.376 0.000 2.131 75 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 75 L C 2.660 179.144 176.870 -0.642 0.000 1.087 75 L CA 0.820 55.422 54.840 -0.397 0.000 0.767 75 L CB -0.455 41.425 42.059 -0.298 0.000 0.917 75 L HN 0.236 nan 8.230 nan 0.000 0.441 76 A N 0.241 122.503 122.820 -0.931 0.000 1.908 76 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 76 A C 2.262 179.300 177.584 -0.909 0.000 1.181 76 A CA 2.148 53.340 52.037 -1.407 0.000 0.627 76 A CB -0.403 17.826 19.000 -1.285 0.000 0.818 76 A HN 0.228 nan 8.150 nan 0.000 0.445 77 K N 0.274 120.165 120.400 -0.848 0.000 2.057 77 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 77 K C 2.152 178.497 176.600 -0.425 0.000 1.049 77 K CA 1.849 57.730 56.287 -0.676 0.000 0.931 77 K CB -0.463 31.532 32.500 -0.842 0.000 0.714 77 K HN 0.361 nan 8.250 nan 0.000 0.440 78 S N 0.461 115.931 115.700 -0.383 0.000 2.382 78 S HA -0.152 4.317 4.470 -0.001 0.000 0.228 78 S C 1.768 176.235 174.600 -0.223 0.000 1.027 78 S CA 1.563 59.615 58.200 -0.248 0.000 0.991 78 S CB -0.352 62.724 63.200 -0.205 0.000 0.823 78 S HN 0.454 nan 8.310 nan 0.000 0.469 79 E N 1.314 121.332 120.200 -0.304 0.000 2.051 79 E HA 0.051 4.401 4.350 -0.001 0.000 0.189 79 E C 1.676 178.149 176.600 -0.212 0.000 0.979 79 E CA 1.030 57.279 56.400 -0.251 0.000 0.803 79 E CB -0.188 29.282 29.700 -0.384 0.000 0.761 79 E HN 0.459 nan 8.360 nan 0.000 0.451 80 L N -1.089 119.966 121.223 -0.280 0.000 2.513 80 L HA 0.341 4.680 4.340 -0.001 0.000 0.222 80 L C 1.664 178.436 176.870 -0.163 0.000 1.096 80 L CA 0.105 54.820 54.840 -0.208 0.000 0.857 80 L CB -0.480 41.416 42.059 -0.272 0.000 1.026 80 L HN 0.380 nan 8.230 nan 0.000 0.469 81 G N 1.372 110.060 108.800 -0.188 0.000 2.629 81 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.313 81 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.313 81 G C 0.465 175.306 174.900 -0.099 0.000 1.217 81 G CA 0.635 45.657 45.100 -0.131 0.000 0.994 81 G HN 0.299 nan 8.290 nan 0.000 0.549 82 D N 1.036 121.402 120.400 -0.057 0.000 2.363 82 D HA 0.118 4.758 4.640 -0.001 0.000 0.226 82 D C 2.472 178.758 176.300 -0.023 0.000 1.020 82 D CA 0.311 54.293 54.000 -0.029 0.000 0.892 82 D CB -0.018 40.774 40.800 -0.013 0.000 0.900 82 D HN 0.356 nan 8.370 nan 0.000 0.531 83 L N 0.439 121.635 121.223 -0.045 0.000 2.376 83 L HA 0.077 4.416 4.340 -0.001 0.000 0.219 83 L C 1.217 178.063 176.870 -0.039 0.000 1.133 83 L CA 0.501 55.322 54.840 -0.031 0.000 0.816 83 L CB -0.125 41.910 42.059 -0.040 0.000 0.933 83 L HN 0.060 nan 8.230 nan 0.000 0.449 84 I N -3.743 116.784 120.570 -0.071 0.000 3.042 84 I HA 0.570 4.739 4.170 -0.001 0.000 0.310 84 I C -1.347 174.809 176.117 0.064 0.000 1.117 84 I CA -1.029 60.249 61.300 -0.036 0.000 1.003 84 I CB 2.184 40.039 38.000 -0.241 0.000 1.228 84 I HN -0.153 nan 8.210 nan 0.000 0.443 85 D N 0.723 121.211 120.400 0.147 0.000 2.687 85 D HA 0.220 4.860 4.640 -0.001 0.000 0.264 85 D C 0.530 176.918 176.300 0.148 0.000 1.091 85 D CA -0.517 53.569 54.000 0.144 0.000 1.123 85 D CB 0.591 41.439 40.800 0.079 0.000 1.407 85 D HN 0.665 nan 8.370 nan 0.000 0.591 86 E N -0.485 119.696 120.200 -0.033 0.000 2.401 86 E HA -0.177 4.173 4.350 -0.001 0.000 0.199 86 E C 1.014 177.417 176.600 -0.328 0.000 1.023 86 E CA 1.510 57.679 56.400 -0.385 0.000 0.859 86 E CB -0.826 28.706 29.700 -0.280 0.000 0.780 86 E HN 0.582 nan 8.360 nan 0.000 0.523 87 T N -2.385 112.115 114.554 -0.090 0.000 3.144 87 T HA 0.017 4.366 4.350 -0.001 0.000 0.249 87 T C 0.287 175.002 174.700 0.025 0.000 1.089 87 T CA -0.702 61.369 62.100 -0.048 0.000 0.989 87 T CB -0.828 68.033 68.868 -0.012 0.000 0.992 87 T HN 0.163 nan 8.240 nan 0.000 0.540 88 Y N 3.018 123.312 120.300 -0.011 0.000 2.632 88 Y HA 0.281 4.831 4.550 -0.001 0.000 0.329 88 Y C 0.101 176.038 175.900 0.062 0.000 1.174 88 Y CA -1.024 57.120 58.100 0.073 0.000 1.469 88 Y CB 0.220 38.784 38.460 0.173 0.000 1.242 88 Y HN 0.119 nan 8.280 nan 0.000 0.540 89 D N 5.439 125.470 120.400 -0.615 0.000 2.313 89 D HA 0.098 4.738 4.640 -0.001 0.000 0.239 89 D C 0.190 176.068 176.300 -0.703 0.000 1.142 89 D CA -0.212 53.505 54.000 -0.472 0.000 0.847 89 D CB 0.869 41.504 40.800 -0.275 0.000 1.082 89 D HN 0.819 nan 8.370 nan 0.000 0.480 90 C N 2.746 121.871 119.300 -0.291 0.000 2.460 90 C HA -0.053 4.406 4.460 -0.001 0.000 0.291 90 C C 1.665 176.693 174.990 0.064 0.000 1.493 90 C CA -0.068 58.939 59.018 -0.019 0.000 1.748 90 C CB -0.669 27.117 27.740 0.076 0.000 1.656 90 C HN 0.592 nan 8.230 nan 0.000 0.576 91 D N 0.238 120.636 120.400 -0.003 0.000 2.363 91 D HA 0.211 4.851 4.640 -0.001 0.000 0.220 91 D C 1.523 177.821 176.300 -0.002 0.000 0.994 91 D CA 1.282 55.328 54.000 0.078 0.000 0.890 91 D CB -0.141 40.697 40.800 0.064 0.000 0.906 91 D HN 0.577 nan 8.370 nan 0.000 0.530 92 G N -0.111 108.622 108.800 -0.111 0.000 2.698 92 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.233 92 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.233 92 G C -0.105 174.656 174.900 -0.232 0.000 1.352 92 G CA -0.258 44.762 45.100 -0.133 0.000 0.879 92 G HN 0.140 nan 8.290 nan 0.000 0.567 93 T N 0.956 115.264 114.554 -0.411 0.000 2.779 93 T HA 0.421 4.771 4.350 -0.001 0.000 0.296 93 T C 0.885 175.337 174.700 -0.414 0.000 0.938 93 T CA -0.012 61.775 62.100 -0.521 0.000 1.119 93 T CB 1.110 69.343 68.868 -1.058 0.000 0.891 93 T HN 0.921 nan 8.240 nan 0.000 0.526 94 V N 5.167 124.975 119.914 -0.177 0.000 2.485 94 V HA 0.081 4.201 4.120 -0.001 0.000 0.287 94 V C 0.372 176.465 176.094 -0.002 0.000 1.022 94 V CA -0.097 62.165 62.300 -0.064 0.000 1.067 94 V CB 0.525 32.354 31.823 0.010 0.000 0.967 94 V HN 0.642 nan 8.190 nan 0.000 0.479 95 V N 8.259 128.178 119.914 0.008 0.000 2.304 95 V HA 0.307 4.426 4.120 -0.001 0.000 0.278 95 V C -2.377 173.842 176.094 0.209 0.000 1.018 95 V CA -1.868 60.504 62.300 0.121 0.000 0.814 95 V CB 1.619 33.455 31.823 0.022 0.000 1.021 95 V HN 0.745 nan 8.190 nan 0.000 0.440 96 P HA 0.299 nan 4.420 nan 0.000 0.271 96 P C -0.745 176.677 177.300 0.203 0.000 1.233 96 P CA 0.154 63.370 63.100 0.194 0.000 0.764 96 P CB 0.445 32.239 31.700 0.157 0.000 0.825 97 I N 3.349 124.041 120.570 0.203 0.000 2.533 97 I HA 0.349 4.518 4.170 -0.001 0.000 0.290 97 I C 0.209 176.448 176.117 0.205 0.000 1.056 97 I CA -0.768 60.654 61.300 0.204 0.000 1.057 97 I CB 2.152 40.294 38.000 0.237 0.000 1.240 97 I HN 0.239 nan 8.210 nan 0.000 0.423 98 K N 7.275 127.755 120.400 0.133 0.000 2.235 98 K HA 0.684 5.004 4.320 -0.001 0.000 0.266 98 K C -1.350 175.304 176.600 0.091 0.000 0.980 98 K CA -0.478 55.865 56.287 0.094 0.000 0.849 98 K CB 1.515 34.039 32.500 0.040 0.000 1.098 98 K HN 0.541 nan 8.250 nan 0.000 0.445 99 I N 3.530 124.176 120.570 0.125 0.000 2.418 99 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 99 I C -0.578 175.549 176.117 0.017 0.000 1.008 99 I CA -0.757 60.601 61.300 0.097 0.000 1.104 99 I CB 2.209 40.355 38.000 0.244 0.000 1.264 99 I HN 0.539 nan 8.210 nan 0.000 0.438 100 T N 7.043 121.575 114.554 -0.037 0.000 2.829 100 T HA 0.674 5.024 4.350 -0.001 0.000 0.280 100 T C -0.273 174.328 174.700 -0.164 0.000 0.999 100 T CA -0.384 61.669 62.100 -0.079 0.000 0.983 100 T CB 1.622 70.487 68.868 -0.005 0.000 0.968 100 T HN 0.287 nan 8.240 nan 0.000 0.446 101 I N 2.899 123.307 120.570 -0.269 0.000 2.478 101 I HA 0.362 4.532 4.170 -0.001 0.000 0.287 101 I C -0.744 175.219 176.117 -0.257 0.000 1.042 101 I CA -0.860 60.219 61.300 -0.367 0.000 1.067 101 I CB 1.710 39.354 38.000 -0.592 0.000 1.233 101 I HN 0.621 nan 8.210 nan 0.000 0.431 102 H N 3.817 122.849 119.070 -0.064 0.000 2.472 102 H HA 0.400 4.956 4.556 -0.001 0.000 0.338 102 H C -0.579 174.796 175.328 0.079 0.000 1.133 102 H CA -0.477 55.575 56.048 0.007 0.000 1.216 102 H CB 1.564 31.323 29.762 -0.004 0.000 1.497 102 H HN 0.487 nan 8.280 nan 0.000 0.500 103 Q N 2.549 122.433 119.800 0.140 0.000 2.243 103 Q HA 0.365 4.705 4.340 -0.001 0.000 0.252 103 Q C -0.845 175.109 176.000 -0.077 0.000 0.909 103 Q CA -0.651 55.112 55.803 -0.066 0.000 0.922 103 Q CB 0.790 29.475 28.738 -0.089 0.000 1.215 103 Q HN 0.608 nan 8.270 nan 0.000 0.427 104 I N 4.185 124.652 120.570 -0.171 0.000 2.325 104 I HA 0.195 4.365 4.170 -0.001 0.000 0.291 104 I C 0.109 176.162 176.117 -0.106 0.000 1.019 104 I CA -0.636 60.606 61.300 -0.097 0.000 1.302 104 I CB 0.794 38.747 38.000 -0.079 0.000 1.401 104 I HN 0.624 nan 8.210 nan 0.000 0.485 105 N N 4.915 123.579 118.700 -0.060 0.000 2.434 105 N HA 0.163 4.903 4.740 -0.001 0.000 0.266 105 N C 0.764 176.249 175.510 -0.040 0.000 1.223 105 N CA -0.455 52.566 53.050 -0.050 0.000 0.972 105 N CB 0.866 39.336 38.487 -0.028 0.000 1.207 105 N HN 0.564 nan 8.380 nan 0.000 0.525 106 Q N 0.293 120.074 119.800 -0.032 0.000 2.030 106 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 106 Q C 0.517 176.506 176.000 -0.018 0.000 0.986 106 Q CA 1.995 57.784 55.803 -0.023 0.000 0.843 106 Q CB -0.259 28.470 28.738 -0.016 0.000 0.904 106 Q HN 0.630 nan 8.270 nan 0.000 0.420 107 D N -0.541 119.850 120.400 -0.015 0.000 2.411 107 D HA -0.167 4.472 4.640 -0.001 0.000 0.226 107 D C 0.386 176.677 176.300 -0.014 0.000 0.988 107 D CA 0.965 54.958 54.000 -0.012 0.000 0.938 107 D CB -0.358 40.436 40.800 -0.010 0.000 0.883 107 D HN 0.285 nan 8.370 nan 0.000 0.525 108 N N -1.138 117.551 118.700 -0.019 0.000 2.909 108 N HA -0.217 4.522 4.740 -0.001 0.000 0.242 108 N C -0.518 174.980 175.510 -0.021 0.000 0.975 108 N CA 1.341 54.378 53.050 -0.022 0.000 0.921 108 N CB -1.838 36.638 38.487 -0.018 0.000 1.112 108 N HN 0.549 nan 8.380 nan 0.000 0.581 109 T N -1.840 112.704 114.554 -0.017 0.000 2.802 109 T HA 0.357 4.707 4.350 -0.001 0.000 0.305 109 T C 0.230 174.925 174.700 -0.008 0.000 1.053 109 T CA -0.063 62.030 62.100 -0.011 0.000 1.058 109 T CB 1.164 70.029 68.868 -0.005 0.000 0.988 109 T HN 0.264 nan 8.240 nan 0.000 0.539 110 K N 1.219 121.621 120.400 0.004 0.000 2.307 110 K HA 0.435 4.755 4.320 -0.001 0.000 0.263 110 K C -0.645 176.024 176.600 0.114 0.000 0.973 110 K CA -0.811 55.499 56.287 0.039 0.000 0.846 110 K CB 1.479 33.962 32.500 -0.029 0.000 1.100 110 K HN 0.563 nan 8.250 nan 0.000 0.438 111 K N 3.694 124.163 120.400 0.114 0.000 2.240 111 K HA 0.251 4.571 4.320 -0.001 0.000 0.271 111 K C -1.040 175.597 176.600 0.061 0.000 1.018 111 K CA -0.743 55.598 56.287 0.090 0.000 0.874 111 K CB 0.719 33.238 32.500 0.031 0.000 1.098 111 K HN 0.415 nan 8.250 nan 0.000 0.458 112 L N 7.101 128.305 121.223 -0.031 0.000 2.433 112 L HA 0.248 4.588 4.340 -0.001 0.000 0.275 112 L C 0.394 177.138 176.870 -0.210 0.000 1.128 112 L CA 0.575 55.188 54.840 -0.379 0.000 0.875 112 L CB 0.132 41.998 42.059 -0.323 0.000 1.171 112 L HN 0.904 nan 8.230 nan 0.000 0.463 113 I N 2.362 122.806 120.570 -0.211 0.000 4.187 113 I HA 0.665 4.835 4.170 -0.001 0.000 0.326 113 I C 0.503 176.548 176.117 -0.119 0.000 1.302 113 I CA 0.170 61.405 61.300 -0.108 0.000 1.196 113 I CB 0.231 38.214 38.000 -0.027 0.000 1.095 113 I HN 0.609 nan 8.210 nan 0.000 0.411 114 A N 0.841 123.555 122.820 -0.175 0.000 2.566 114 A HA 0.679 4.999 4.320 -0.001 0.000 0.297 114 A C -2.020 175.476 177.584 -0.148 0.000 1.059 114 A CA -0.334 51.623 52.037 -0.133 0.000 0.691 114 A CB 1.532 20.472 19.000 -0.099 0.000 1.282 114 A HN 0.183 nan 8.150 nan 0.000 0.401 115 D N 1.294 121.628 120.400 -0.110 0.000 2.375 115 D HA 0.372 5.012 4.640 -0.001 0.000 0.241 115 D C -1.486 174.749 176.300 -0.108 0.000 1.361 115 D CA -0.087 53.856 54.000 -0.096 0.000 0.995 115 D CB 0.637 41.384 40.800 -0.089 0.000 1.312 115 D HN 0.441 nan 8.370 nan 0.000 0.576 116 N N 3.004 121.628 118.700 -0.127 0.000 2.260 116 N HA 0.332 5.072 4.740 -0.001 0.000 0.293 116 N C -1.338 173.968 175.510 -0.339 0.000 1.058 116 N CA -0.639 52.234 53.050 -0.295 0.000 0.824 116 N CB 2.523 40.742 38.487 -0.447 0.000 1.551 116 N HN 0.311 nan 8.380 nan 0.000 0.475 117 L N 3.200 124.218 121.223 -0.341 0.000 2.264 117 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 117 L C -1.245 175.434 176.870 -0.318 0.000 1.044 117 L CA -0.126 54.590 54.840 -0.208 0.000 0.807 117 L CB -0.121 41.876 42.059 -0.103 0.000 1.192 117 L HN 0.430 nan 8.230 nan 0.000 0.425 121 K N 0.888 121.284 120.400 -0.007 0.000 2.575 121 K HA 0.787 5.107 4.320 -0.001 0.000 0.279 121 K C 0.216 176.849 176.600 0.054 0.000 0.969 121 K CA -0.493 55.779 56.287 -0.026 0.000 0.868 121 K CB 1.368 33.813 32.500 -0.092 0.000 1.457 121 K HN 2.099 nan 8.250 nan 0.000 0.426 122 G N 0.924 109.781 108.800 0.095 0.000 2.728 122 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.294 122 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.294 122 G C -1.453 173.524 174.900 0.128 0.000 1.342 122 G CA -0.389 44.831 45.100 0.200 0.000 0.866 122 G HN 0.838 nan 8.290 nan 0.000 0.534 123 N N 1.061 119.833 118.700 0.120 0.000 2.469 123 N HA 0.539 5.279 4.740 -0.001 0.000 0.253 123 N C 0.839 176.361 175.510 0.020 0.000 0.970 123 N CA 0.586 53.656 53.050 0.035 0.000 0.940 123 N CB 0.979 39.475 38.487 0.015 0.000 1.128 123 N HN 1.089 nan 8.380 nan 0.000 0.503 124 G N 1.210 110.014 108.800 0.007 0.000 2.588 124 G HA2 0.048 4.007 3.960 -0.001 0.000 0.278 124 G HA3 0.048 4.007 3.960 -0.001 0.000 0.278 124 G C 0.948 175.815 174.900 -0.056 0.000 1.307 124 G CA -0.257 44.842 45.100 -0.002 0.000 1.016 124 G HN 0.545 nan 8.290 nan 0.000 0.503 125 S N -0.767 114.899 115.700 -0.056 0.000 2.344 125 S HA 0.023 4.493 4.470 -0.001 0.000 0.217 125 S C 1.744 176.281 174.600 -0.105 0.000 1.033 125 S CA 1.742 59.897 58.200 -0.075 0.000 1.017 125 S CB -1.041 62.119 63.200 -0.067 0.000 0.941 125 S HN 0.942 nan 8.310 nan 0.000 0.430 126 G N 0.420 109.159 108.800 -0.101 0.000 2.468 126 G HA2 0.533 4.492 3.960 -0.001 0.000 0.264 126 G HA3 0.533 4.492 3.960 -0.001 0.000 0.264 126 G C -0.146 174.646 174.900 -0.179 0.000 1.460 126 G CA -0.088 44.932 45.100 -0.133 0.000 1.060 126 G HN 0.783 nan 8.290 nan 0.000 0.543 127 A N -1.718 121.004 122.820 -0.164 0.000 2.354 127 A HA 0.523 4.842 4.320 -0.001 0.000 0.281 127 A C -0.558 176.973 177.584 -0.089 0.000 1.174 127 A CA -0.398 51.505 52.037 -0.223 0.000 0.828 127 A CB -0.734 18.208 19.000 -0.096 0.000 1.099 127 A HN 0.990 nan 8.150 nan 0.000 0.516 128 Y N 0.831 121.029 120.300 -0.170 0.000 2.981 128 Y HA -0.241 4.309 4.550 -0.001 0.000 0.204 128 Y C 1.169 177.100 175.900 0.052 0.000 1.265 128 Y CA 1.238 59.272 58.100 -0.111 0.000 0.941 128 Y CB -2.254 36.165 38.460 -0.068 0.000 1.254 128 Y HN 0.949 nan 8.280 nan 0.000 0.469 129 T N -1.684 112.924 114.554 0.090 0.000 2.924 129 T HA 0.810 5.159 4.350 -0.001 0.000 0.291 129 T C -0.496 174.298 174.700 0.157 0.000 1.045 129 T CA -1.227 60.972 62.100 0.166 0.000 1.015 129 T CB 2.807 71.708 68.868 0.055 0.000 1.103 129 T HN 0.455 nan 8.240 nan 0.000 0.496 130 R N 1.206 121.847 120.500 0.235 0.000 2.476 130 R HA 0.413 4.753 4.340 -0.001 0.000 0.305 130 R C -1.454 174.919 176.300 0.123 0.000 0.965 130 R CA -0.559 55.649 56.100 0.181 0.000 0.867 130 R CB 0.955 31.412 30.300 0.263 0.000 1.176 130 R HN 0.634 nan 8.270 nan 0.000 0.447 131 D N 5.230 125.678 120.400 0.080 0.000 2.312 131 D HA 0.136 4.776 4.640 -0.001 0.000 0.252 131 D C 0.976 177.294 176.300 0.030 0.000 1.150 131 D CA 0.011 54.037 54.000 0.043 0.000 0.870 131 D CB 1.358 42.172 40.800 0.025 0.000 1.153 131 D HN 0.534 nan 8.370 nan 0.000 0.457 132 I N 0.597 121.159 120.570 -0.013 0.000 2.522 132 I HA -0.016 4.154 4.170 -0.001 0.000 0.240 132 I C 1.319 177.313 176.117 -0.206 0.000 1.078 132 I CA 0.690 61.927 61.300 -0.106 0.000 1.422 132 I CB 0.336 38.254 38.000 -0.136 0.000 1.188 132 I HN 0.322 nan 8.210 nan 0.000 0.442 133 T N -1.395 113.057 114.554 -0.170 0.000 2.700 133 T HA 0.329 4.678 4.350 -0.001 0.000 0.307 133 T C -1.452 173.250 174.700 0.003 0.000 1.580 133 T CA -0.490 61.544 62.100 -0.110 0.000 0.992 133 T CB 1.539 70.255 68.868 -0.253 0.000 1.577 133 T HN 0.003 nan 8.240 nan 0.000 0.496 134 T N 2.046 116.628 114.554 0.046 0.000 2.861 134 T HA 0.752 5.102 4.350 -0.001 0.000 0.287 134 T C -1.025 173.686 174.700 0.017 0.000 1.003 134 T CA -0.496 61.630 62.100 0.042 0.000 0.977 134 T CB 1.027 69.933 68.868 0.064 0.000 0.996 134 T HN 0.635 nan 8.240 nan 0.000 0.448 135 I N 1.359 121.939 120.570 0.017 0.000 2.619 135 I HA 0.484 4.654 4.170 -0.001 0.000 0.292 135 I C -0.633 175.507 176.117 0.039 0.000 1.100 135 I CA -0.550 60.770 61.300 0.034 0.000 1.043 135 I CB 1.894 39.934 38.000 0.066 0.000 1.239 135 I HN 0.504 nan 8.210 nan 0.000 0.420 136 S N 7.621 123.323 115.700 0.004 0.000 2.474 136 S HA 0.537 5.007 4.470 -0.001 0.000 0.276 136 S C -0.480 174.149 174.600 0.049 0.000 1.227 136 S CA -0.368 57.839 58.200 0.011 0.000 1.050 136 S CB 0.238 63.407 63.200 -0.053 0.000 0.939 136 S HN 0.353 nan 8.310 nan 0.000 0.490 137 L N 3.070 124.367 121.223 0.122 0.000 2.365 137 L HA 0.504 4.844 4.340 -0.001 0.000 0.273 137 L C -0.450 176.521 176.870 0.168 0.000 1.000 137 L CA -1.078 53.791 54.840 0.047 0.000 0.819 137 L CB 1.620 43.562 42.059 -0.196 0.000 1.284 137 L HN 0.394 nan 8.230 nan 0.000 0.418 138 D N 1.734 122.254 120.400 0.200 0.000 2.339 138 D HA 0.093 4.733 4.640 -0.001 0.000 0.245 138 D C 0.019 176.474 176.300 0.259 0.000 1.115 138 D CA -0.375 53.754 54.000 0.214 0.000 0.917 138 D CB 1.000 41.901 40.800 0.169 0.000 1.192 138 D HN 0.291 nan 8.370 nan 0.000 0.428 139 K N 0.385 120.908 120.400 0.206 0.000 2.530 139 K HA 0.255 4.574 4.320 -0.001 0.000 0.280 139 K C 0.297 176.989 176.600 0.154 0.000 1.004 139 K CA 0.506 56.898 56.287 0.176 0.000 1.071 139 K CB -0.060 32.517 32.500 0.128 0.000 0.876 139 K HN 0.597 nan 8.250 nan 0.000 0.487 140 G N 2.647 111.536 108.800 0.149 0.000 2.351 140 G HA2 0.117 4.076 3.960 -0.001 0.000 0.279 140 G HA3 0.117 4.076 3.960 -0.001 0.000 0.279 140 G C -1.783 173.095 174.900 -0.038 0.000 1.297 140 G CA -0.829 44.271 45.100 0.001 0.000 0.886 140 G HN 0.573 nan 8.290 nan 0.000 0.493 141 K N -0.610 119.592 120.400 -0.330 0.000 2.371 141 K HA 0.756 5.075 4.320 -0.001 0.000 0.251 141 K C -1.731 174.577 176.600 -0.486 0.000 0.934 141 K CA -0.701 55.468 56.287 -0.197 0.000 0.798 141 K CB 1.720 34.165 32.500 -0.093 0.000 1.204 141 K HN 0.514 nan 8.250 nan 0.000 0.427 142 Y N 1.948 122.324 120.300 0.126 0.000 2.609 142 Y HA 0.479 5.029 4.550 -0.001 0.000 0.342 142 Y C -0.452 175.571 175.900 0.204 0.000 1.058 142 Y CA -1.232 56.965 58.100 0.162 0.000 1.055 142 Y CB 1.346 39.950 38.460 0.241 0.000 1.292 142 Y HN 0.226 nan 8.280 nan 0.000 0.476 143 I N 2.601 123.366 120.570 0.324 0.000 2.339 143 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 143 I C -1.068 175.213 176.117 0.274 0.000 0.994 143 I CA -0.925 60.535 61.300 0.267 0.000 1.191 143 I CB 0.423 38.502 38.000 0.132 0.000 1.343 143 I HN 0.407 nan 8.210 nan 0.000 0.458 144 F N 5.439 125.447 119.950 0.097 0.000 2.415 144 F HA 0.486 5.013 4.527 -0.000 0.000 0.348 144 F C 0.751 176.540 175.800 -0.019 0.000 1.119 144 F CA -0.654 57.369 58.000 0.038 0.000 1.069 144 F CB 1.168 40.175 39.000 0.011 0.000 1.124 144 F HN 0.349 nan 8.300 nan 0.000 0.472 145 R N 4.525 125.074 120.500 0.081 0.000 2.360 145 R HA 0.687 5.027 4.340 -0.001 0.000 0.318 145 R C -1.771 174.506 176.300 -0.038 0.000 0.950 145 R CA -0.557 55.558 56.100 0.025 0.000 0.837 145 R CB 0.560 30.886 30.300 0.042 0.000 1.165 145 R HN 0.609 nan 8.270 nan 0.000 0.458 146 I N 3.043 123.553 120.570 -0.100 0.000 2.378 146 I HA 0.302 4.472 4.170 -0.001 0.000 0.291 146 I C -0.300 175.783 176.117 -0.058 0.000 0.992 146 I CA -0.323 60.886 61.300 -0.153 0.000 1.154 146 I CB 1.883 39.651 38.000 -0.387 0.000 1.315 146 I HN 0.585 nan 8.210 nan 0.000 0.448 147 E N 4.874 125.069 120.200 -0.009 0.000 2.199 147 E HA 0.347 4.696 4.350 -0.001 0.000 0.265 147 E C -0.966 175.670 176.600 0.059 0.000 0.882 147 E CA -0.804 55.610 56.400 0.024 0.000 0.759 147 E CB 1.137 30.853 29.700 0.026 0.000 1.148 147 E HN 0.542 nan 8.360 nan 0.000 0.412 148 N N 5.521 124.265 118.700 0.073 0.000 2.414 148 N HA 0.092 4.832 4.740 -0.001 0.000 0.256 148 N C 0.666 176.243 175.510 0.111 0.000 1.029 148 N CA -0.246 52.877 53.050 0.122 0.000 0.948 148 N CB 0.594 39.166 38.487 0.141 0.000 1.102 148 N HN 0.524 nan 8.380 nan 0.000 0.496 149 I N 1.607 122.253 120.570 0.127 0.000 2.235 149 I HA -0.017 4.153 4.170 -0.001 0.000 0.241 149 I C 0.510 176.656 176.117 0.049 0.000 1.085 149 I CA 1.234 62.584 61.300 0.082 0.000 1.378 149 I CB -0.797 37.252 38.000 0.082 0.000 1.076 149 I HN 0.622 nan 8.210 nan 0.000 0.415 150 E N 0.424 120.658 120.200 0.056 0.000 2.212 150 E HA 0.568 4.918 4.350 -0.001 0.000 0.270 150 E C -0.522 175.938 176.600 -0.234 0.000 0.956 150 E CA -0.619 55.697 56.400 -0.140 0.000 0.825 150 E CB 2.001 31.521 29.700 -0.300 0.000 1.167 150 E HN 0.175 nan 8.360 nan 0.000 0.400 151 A N 2.439 125.080 122.820 -0.299 0.000 2.366 151 A HA 0.426 4.746 4.320 -0.001 0.000 0.272 151 A C -1.026 176.299 177.584 -0.432 0.000 1.135 151 A CA -0.181 51.732 52.037 -0.207 0.000 0.804 151 A CB -0.174 18.768 19.000 -0.096 0.000 1.064 151 A HN 0.462 nan 8.150 nan 0.000 0.499 152 F N 2.331 122.359 119.950 0.130 0.000 2.366 152 F HA 0.233 4.760 4.527 -0.001 0.000 0.366 152 F C 1.641 177.506 175.800 0.108 0.000 1.096 152 F CA -0.047 58.056 58.000 0.171 0.000 1.060 152 F CB 1.769 40.945 39.000 0.294 0.000 1.282 152 F HN 0.713 nan 8.300 nan 0.000 0.450 153 S N 0.586 116.406 115.700 0.200 0.000 2.419 153 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 153 S C 0.663 175.342 174.600 0.132 0.000 1.019 153 S CA 0.624 58.904 58.200 0.133 0.000 0.982 153 S CB -0.477 62.781 63.200 0.096 0.000 0.789 153 S HN 0.585 nan 8.310 nan 0.000 0.490 157 G N 4.113 112.925 108.800 0.019 0.000 2.189 157 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.267 157 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.267 157 G C 0.320 175.219 174.900 -0.002 0.000 0.975 157 G CA 0.136 45.244 45.100 0.013 0.000 0.644 157 G HN 0.561 nan 8.290 nan 0.000 0.537 158 R N 0.160 120.652 120.500 -0.014 0.000 2.459 158 R HA 0.493 4.833 4.340 -0.001 0.000 0.281 158 R C 0.316 176.579 176.300 -0.062 0.000 1.050 158 R CA -0.550 55.523 56.100 -0.044 0.000 1.055 158 R CB 1.018 31.291 30.300 -0.046 0.000 1.045 158 R HN 0.232 nan 8.270 nan 0.000 0.495 159 K N 1.939 122.287 120.400 -0.087 0.000 2.258 159 K HA 0.283 4.603 4.320 -0.001 0.000 0.284 159 K C -1.173 175.335 176.600 -0.153 0.000 1.051 159 K CA -0.337 55.891 56.287 -0.098 0.000 0.923 159 K CB 0.864 33.309 32.500 -0.090 0.000 1.046 159 K HN 0.280 nan 8.250 nan 0.000 0.474 160 V N 3.660 123.458 119.914 -0.194 0.000 2.686 160 V HA 0.290 4.410 4.120 -0.001 0.000 0.306 160 V C -1.072 174.893 176.094 -0.214 0.000 1.065 160 V CA -1.069 61.020 62.300 -0.352 0.000 0.894 160 V CB 2.034 33.534 31.823 -0.538 0.000 1.004 160 V HN 0.821 nan 8.190 nan 0.000 0.424 161 D N 2.320 122.601 120.400 -0.198 0.000 2.248 161 D HA 0.454 5.094 4.640 -0.001 0.000 0.246 161 D C -0.861 175.421 176.300 -0.030 0.000 1.027 161 D CA -0.223 53.730 54.000 -0.078 0.000 0.853 161 D CB 2.486 43.243 40.800 -0.070 0.000 1.243 161 D HN 0.427 nan 8.370 nan 0.000 0.462 162 F N 1.422 121.325 119.950 -0.078 0.000 2.404 162 F HA 0.389 4.915 4.527 -0.001 0.000 0.345 162 F C -0.335 175.447 175.800 -0.030 0.000 1.110 162 F CA 0.161 58.137 58.000 -0.040 0.000 1.130 162 F CB 0.923 39.916 39.000 -0.012 0.000 1.129 162 F HN 0.000 nan 8.300 nan 0.000 0.500 163 T N 7.599 121.726 114.554 -0.711 0.000 2.886 163 T HA 0.537 4.887 4.350 -0.001 0.000 0.292 163 T C -0.621 173.783 174.700 -0.493 0.000 1.012 163 T CA -0.516 61.335 62.100 -0.416 0.000 0.982 163 T CB 1.352 70.117 68.868 -0.171 0.000 1.018 163 T HN 0.427 nan 8.240 nan 0.000 0.451 164 I N 4.267 124.677 120.570 -0.267 0.000 2.389 164 I HA 0.558 4.727 4.170 -0.001 0.000 0.288 164 I C -0.925 175.273 176.117 0.135 0.000 0.999 164 I CA -1.052 60.168 61.300 -0.134 0.000 1.129 164 I CB 1.062 38.923 38.000 -0.232 0.000 1.288 164 I HN 0.738 nan 8.210 nan 0.000 0.444 165 Y N 4.966 125.304 120.300 0.064 0.000 2.571 165 Y HA 0.615 5.165 4.550 -0.001 0.000 0.341 165 Y C -0.904 175.069 175.900 0.122 0.000 1.076 165 Y CA -1.345 56.827 58.100 0.120 0.000 1.029 165 Y CB 1.092 39.578 38.460 0.045 0.000 1.308 165 Y HN 0.447 nan 8.280 nan 0.000 0.461 166 I N 3.464 124.049 120.570 0.024 0.000 2.648 166 I HA 0.051 4.220 4.170 -0.001 0.000 0.284 166 I C -0.166 175.731 176.117 -0.366 0.000 1.153 166 I CA 0.156 61.205 61.300 -0.419 0.000 1.426 166 I CB 0.351 38.131 38.000 -0.366 0.000 1.381 166 I HN 0.832 nan 8.210 nan 0.000 0.571 167 N N 7.020 125.426 118.700 -0.490 0.000 2.402 167 N HA 0.074 4.814 4.740 -0.001 0.000 0.252 167 N C 0.321 175.861 175.510 0.050 0.000 1.118 167 N CA 0.191 53.032 53.050 -0.349 0.000 0.945 167 N CB 0.795 38.874 38.487 -0.680 0.000 1.147 167 N HN 0.546 nan 8.380 nan 0.000 0.495 168 K N 1.973 122.423 120.400 0.083 0.000 2.116 168 K HA 0.072 4.391 4.320 -0.001 0.000 0.203 168 K C 0.883 177.565 176.600 0.136 0.000 1.052 168 K CA 0.302 56.628 56.287 0.065 0.000 0.952 168 K CB 0.111 32.634 32.500 0.039 0.000 0.729 168 K HN 0.474 nan 8.250 nan 0.000 0.446 169 R N 0.000 120.588 120.500 0.147 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 169 R CA 0.000 56.177 56.100 0.128 0.000 0.921 169 R CB 0.000 30.367 30.300 0.111 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535