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 168l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.871 176.300 -0.715 0.000 1.140 1 M CA 0.000 54.958 55.300 -0.570 0.000 0.988 1 M CB 0.000 32.073 32.600 -0.878 0.000 1.302 2 N N 3.331 121.625 118.700 -0.678 0.000 3.418 2 N HA 0.425 5.166 4.740 0.002 0.000 0.316 2 N C 0.113 175.338 175.510 -0.476 0.000 1.601 2 N CA -0.679 52.087 53.050 -0.474 0.000 0.805 2 N CB 0.773 39.182 38.487 -0.129 0.000 1.873 2 N HN 0.813 nan 8.380 nan 0.000 0.615 3 I N -0.376 120.144 120.570 -0.083 0.000 2.202 3 I HA -0.152 4.019 4.170 0.002 0.000 0.242 3 I C 2.152 178.315 176.117 0.076 0.000 1.091 3 I CA 1.115 62.451 61.300 0.060 0.000 1.368 3 I CB -0.189 37.945 38.000 0.224 0.000 1.058 3 I HN 0.488 nan 8.210 nan 0.000 0.410 4 F N 1.894 121.856 119.950 0.020 0.000 2.161 4 F HA -0.252 4.276 4.527 0.001 0.000 0.300 4 F C 2.382 177.932 175.800 -0.416 0.000 1.089 4 F CA 1.725 59.537 58.000 -0.314 0.000 1.282 4 F CB -0.378 38.542 39.000 -0.134 0.000 1.010 4 F HN 0.096 nan 8.300 nan 0.000 0.485 5 E N 0.296 120.238 120.200 -0.430 0.000 2.072 5 E HA -0.255 4.096 4.350 0.002 0.000 0.191 5 E C 2.336 178.628 176.600 -0.513 0.000 0.985 5 E CA 1.496 57.580 56.400 -0.527 0.000 0.801 5 E CB -0.688 28.783 29.700 -0.382 0.000 0.750 5 E HN 0.602 nan 8.360 nan 0.000 0.452 6 M N 0.172 119.458 119.600 -0.523 0.000 2.067 6 M HA -0.174 4.307 4.480 0.002 0.000 0.260 6 M C 1.987 178.050 176.300 -0.396 0.000 1.069 6 M CA 1.572 56.536 55.300 -0.559 0.000 1.117 6 M CB -0.144 32.069 32.600 -0.645 0.000 1.334 6 M HN 0.033 nan 8.290 nan 0.000 0.407 7 L N -0.212 120.775 121.223 -0.394 0.000 2.465 7 L HA -0.083 4.258 4.340 0.002 0.000 0.224 7 L C 2.719 179.374 176.870 -0.358 0.000 1.145 7 L CA 0.393 55.032 54.840 -0.336 0.000 0.834 7 L CB -0.766 41.074 42.059 -0.366 0.000 0.944 7 L HN 0.407 nan 8.230 nan 0.000 0.451 8 R N 1.051 121.238 120.500 -0.522 0.000 2.080 8 R HA -0.192 4.149 4.340 0.002 0.000 0.236 8 R C 2.195 178.331 176.300 -0.273 0.000 1.137 8 R CA 1.903 57.700 56.100 -0.505 0.000 0.943 8 R CB -0.342 29.570 30.300 -0.646 0.000 0.846 8 R HN 0.331 nan 8.270 nan 0.000 0.431 9 I N 0.905 121.356 120.570 -0.198 0.000 2.133 9 I HA -0.275 3.896 4.170 0.002 0.000 0.238 9 I C 1.917 178.024 176.117 -0.017 0.000 1.074 9 I CA 1.462 62.723 61.300 -0.065 0.000 1.342 9 I CB -0.429 37.612 38.000 0.068 0.000 1.053 9 I HN 0.141 nan 8.210 nan 0.000 0.404 10 D N 0.486 120.902 120.400 0.027 0.000 2.218 10 D HA -0.152 4.489 4.640 0.002 0.000 0.204 10 D C 1.730 178.045 176.300 0.025 0.000 0.976 10 D CA 1.256 55.293 54.000 0.062 0.000 0.853 10 D CB -0.009 40.859 40.800 0.114 0.000 0.939 10 D HN 0.511 nan 8.370 nan 0.000 0.481 11 E N -0.941 119.243 120.200 -0.026 0.000 2.603 11 E HA 0.303 4.654 4.350 0.002 0.000 0.224 11 E C 0.848 177.437 176.600 -0.019 0.000 0.896 11 E CA 0.194 56.602 56.400 0.013 0.000 1.224 11 E CB 1.578 31.316 29.700 0.064 0.000 1.206 11 E HN 0.110 nan 8.360 nan 0.000 0.576 12 G N 2.451 111.198 108.800 -0.089 0.000 2.801 12 G HA2 -0.223 3.738 3.960 0.002 0.000 0.686 12 G HA3 -0.223 3.738 3.960 0.002 0.000 0.686 12 G C -0.779 174.052 174.900 -0.114 0.000 1.507 12 G CA -0.303 44.726 45.100 -0.119 0.000 0.980 12 G HN 0.091 nan 8.290 nan 0.000 0.589 13 L N 1.059 122.200 121.223 -0.138 0.000 2.344 13 L HA 0.964 5.305 4.340 0.002 0.000 0.272 13 L C 0.526 177.352 176.870 -0.074 0.000 1.035 13 L CA -0.769 54.017 54.840 -0.089 0.000 0.807 13 L CB 1.564 43.555 42.059 -0.115 0.000 1.237 13 L HN 0.772 nan 8.230 nan 0.000 0.442 14 R N 4.290 124.790 120.500 -0.000 0.000 2.510 14 R HA 0.387 4.728 4.340 0.002 0.000 0.287 14 R C -0.214 176.128 176.300 0.071 0.000 1.084 14 R CA -0.452 55.633 56.100 -0.026 0.000 0.934 14 R CB 1.266 31.452 30.300 -0.190 0.000 1.201 14 R HN 0.668 nan 8.270 nan 0.000 0.431 15 L N 1.707 122.956 121.223 0.042 0.000 2.611 15 L HA 0.274 4.615 4.340 0.002 0.000 0.229 15 L C 0.005 176.917 176.870 0.070 0.000 1.137 15 L CA 0.598 55.473 54.840 0.059 0.000 0.901 15 L CB -0.229 41.852 42.059 0.036 0.000 1.098 15 L HN 0.281 nan 8.230 nan 0.000 0.456 16 K N 0.310 120.767 120.400 0.095 0.000 2.464 16 K HA 0.477 4.798 4.320 0.002 0.000 0.253 16 K C -0.625 176.107 176.600 0.220 0.000 0.933 16 K CA -0.891 55.464 56.287 0.112 0.000 0.801 16 K CB 2.979 35.526 32.500 0.078 0.000 1.271 16 K HN -0.155 nan 8.250 nan 0.000 0.430 17 I N 3.457 124.134 120.570 0.180 0.000 2.919 17 I HA -0.177 3.994 4.170 0.002 0.000 0.303 17 I C -0.185 176.153 176.117 0.369 0.000 1.221 17 I CA 0.852 62.284 61.300 0.220 0.000 1.444 17 I CB -0.078 37.948 38.000 0.044 0.000 1.331 17 I HN 0.513 nan 8.210 nan 0.000 0.572 18 Y N 4.403 124.818 120.300 0.192 0.000 2.889 18 Y HA 0.700 5.251 4.550 0.002 0.000 0.317 18 Y C -1.009 175.056 175.900 0.275 0.000 1.414 18 Y CA -1.631 56.591 58.100 0.203 0.000 1.091 18 Y CB 0.742 39.276 38.460 0.123 0.000 1.358 18 Y HN 0.221 nan 8.280 nan 0.000 0.487 19 K N 0.887 121.398 120.400 0.184 0.000 2.203 19 K HA 0.306 4.627 4.320 0.002 0.000 0.251 19 K C -1.206 175.383 176.600 -0.019 0.000 0.944 19 K CA -0.685 55.572 56.287 -0.050 0.000 0.829 19 K CB 1.874 34.337 32.500 -0.062 0.000 1.125 19 K HN 0.910 nan 8.250 nan 0.000 0.430 20 D N -0.550 119.789 120.400 -0.102 0.000 2.496 20 D HA 0.045 4.686 4.640 0.002 0.000 0.283 20 D C 1.247 177.547 176.300 -0.000 0.000 1.214 20 D CA -0.190 53.826 54.000 0.026 0.000 1.089 20 D CB -0.333 40.486 40.800 0.032 0.000 1.141 20 D HN 0.527 nan 8.370 nan 0.000 0.580 21 T N -1.694 112.872 114.554 0.020 0.000 2.580 21 T HA -0.237 4.114 4.350 0.002 0.000 0.265 21 T C 1.356 175.997 174.700 -0.098 0.000 1.063 21 T CA 1.336 63.429 62.100 -0.011 0.000 1.170 21 T CB -0.827 68.051 68.868 0.016 0.000 0.863 21 T HN 0.482 nan 8.240 nan 0.000 0.418 22 E N 1.761 121.864 120.200 -0.162 0.000 2.510 22 E HA 0.111 4.462 4.350 0.002 0.000 0.202 22 E C 1.496 177.751 176.600 -0.576 0.000 1.072 22 E CA 0.494 56.682 56.400 -0.354 0.000 0.883 22 E CB -0.779 28.683 29.700 -0.397 0.000 0.818 22 E HN 0.850 nan 8.360 nan 0.000 0.548 23 G N 1.507 110.078 108.800 -0.382 0.000 2.246 23 G HA2 -0.285 3.676 3.960 0.002 0.000 0.273 23 G HA3 -0.285 3.676 3.960 0.002 0.000 0.273 23 G C -0.359 174.235 174.900 -0.511 0.000 1.055 23 G CA 0.106 44.980 45.100 -0.376 0.000 0.851 23 G HN 0.164 nan 8.290 nan 0.000 0.500 24 Y N -0.917 119.243 120.300 -0.234 0.000 2.320 24 Y HA 0.585 5.136 4.550 0.001 0.000 0.324 24 Y C 0.808 176.502 175.900 -0.344 0.000 1.190 24 Y CA -1.783 56.156 58.100 -0.269 0.000 1.215 24 Y CB 0.585 38.955 38.460 -0.149 0.000 1.221 24 Y HN 0.213 nan 8.280 nan 0.000 0.486 25 Y N 1.097 121.453 120.300 0.093 0.000 2.335 25 Y HA 0.346 4.897 4.550 0.001 0.000 0.331 25 Y C 0.632 176.463 175.900 -0.114 0.000 1.094 25 Y CA -0.202 57.874 58.100 -0.041 0.000 1.253 25 Y CB 0.653 39.109 38.460 -0.007 0.000 1.203 25 Y HN 0.484 nan 8.280 nan 0.000 0.508 26 T N 4.211 118.680 114.554 -0.142 0.000 2.888 26 T HA 0.742 5.092 4.350 0.002 0.000 0.288 26 T C -1.107 173.487 174.700 -0.176 0.000 1.063 26 T CA -0.816 61.112 62.100 -0.288 0.000 1.010 26 T CB 2.087 70.559 68.868 -0.660 0.000 1.214 26 T HN 0.535 nan 8.240 nan 0.000 0.533 27 I N -0.478 120.170 120.570 0.129 0.000 2.842 27 I HA 0.470 4.641 4.170 0.002 0.000 0.296 27 I C 0.313 176.658 176.117 0.381 0.000 1.538 27 I CA 0.211 61.725 61.300 0.355 0.000 0.994 27 I CB 1.451 39.586 38.000 0.226 0.000 1.372 27 I HN 0.976 nan 8.210 nan 0.000 0.478 28 G N 5.825 114.825 108.800 0.332 0.000 2.528 28 G HA2 -0.254 3.707 3.960 0.002 0.000 0.262 28 G HA3 -0.254 3.707 3.960 0.002 0.000 0.262 28 G C -0.152 174.910 174.900 0.270 0.000 1.200 28 G CA 0.096 45.349 45.100 0.255 0.000 0.951 28 G HN 0.717 nan 8.290 nan 0.000 0.566 29 I N 2.767 123.495 120.570 0.263 0.000 2.213 29 I HA 0.406 4.577 4.170 0.002 0.000 0.295 29 I C 1.558 177.899 176.117 0.373 0.000 1.172 29 I CA 0.770 62.196 61.300 0.210 0.000 1.443 29 I CB -0.373 37.623 38.000 -0.006 0.000 1.491 29 I HN 1.737 nan 8.210 nan 0.000 0.652 30 G N 3.468 112.499 108.800 0.384 0.000 2.338 30 G HA2 -0.331 3.630 3.960 0.002 0.000 0.296 30 G HA3 -0.331 3.630 3.960 0.002 0.000 0.296 30 G C 0.051 175.150 174.900 0.332 0.000 1.040 30 G CA 0.102 45.423 45.100 0.368 0.000 1.004 30 G HN 0.816 nan 8.290 nan 0.000 0.509 31 H N -0.630 118.580 119.070 0.232 0.000 2.652 31 H HA 0.542 5.099 4.556 0.002 0.000 0.298 31 H C 0.541 175.922 175.328 0.088 0.000 1.076 31 H CA -0.751 55.397 56.048 0.167 0.000 1.360 31 H CB 0.796 30.662 29.762 0.174 0.000 1.421 31 H HN 0.503 nan 8.280 nan 0.000 0.464 32 L N 5.679 126.750 121.223 -0.254 0.000 2.319 32 L HA 0.193 4.534 4.340 0.002 0.000 0.280 32 L C -0.293 176.489 176.870 -0.147 0.000 1.099 32 L CA 0.012 54.760 54.840 -0.153 0.000 0.828 32 L CB 0.537 42.515 42.059 -0.135 0.000 1.150 32 L HN 0.847 nan 8.230 nan 0.000 0.442 33 L N 3.276 124.509 121.223 0.016 0.000 2.145 33 L HA 0.235 4.576 4.340 0.002 0.000 0.201 33 L C 0.915 177.803 176.870 0.031 0.000 1.075 33 L CA 1.034 55.920 54.840 0.076 0.000 0.773 33 L CB -0.058 42.084 42.059 0.139 0.000 0.936 33 L HN 0.876 nan 8.230 nan 0.000 0.451 34 T N -2.396 112.174 114.554 0.026 0.000 2.831 34 T HA 0.175 4.526 4.350 0.002 0.000 0.333 34 T C -0.489 174.157 174.700 -0.089 0.000 1.684 34 T CA -0.670 61.417 62.100 -0.021 0.000 1.049 34 T CB 1.283 70.183 68.868 0.054 0.000 1.518 34 T HN -0.030 nan 8.240 nan 0.000 0.491 35 K N 0.861 121.148 120.400 -0.189 0.000 2.367 35 K HA 0.245 4.566 4.320 0.002 0.000 0.194 35 K C 0.848 177.449 176.600 0.003 0.000 1.027 35 K CA -0.114 55.994 56.287 -0.298 0.000 1.075 35 K CB 0.446 32.577 32.500 -0.615 0.000 0.845 35 K HN 0.437 nan 8.250 nan 0.000 0.529 36 S N 2.123 117.840 115.700 0.027 0.000 2.572 36 S HA 0.094 4.565 4.470 0.002 0.000 0.279 36 S C -1.993 172.679 174.600 0.119 0.000 1.341 36 S CA -1.339 56.902 58.200 0.069 0.000 1.043 36 S CB 0.580 63.816 63.200 0.060 0.000 0.887 36 S HN -0.010 nan 8.310 nan 0.000 0.516 37 P HA 0.104 nan 4.420 nan 0.000 0.269 37 P C -0.455 176.952 177.300 0.178 0.000 1.461 37 P CA 0.166 63.327 63.100 0.102 0.000 0.809 37 P CB -0.333 31.404 31.700 0.063 0.000 1.503 38 S N 0.274 116.101 115.700 0.213 0.000 2.449 38 S HA 0.304 4.775 4.470 0.002 0.000 0.310 38 S C 0.788 175.524 174.600 0.227 0.000 1.096 38 S CA -0.690 57.627 58.200 0.195 0.000 1.095 38 S CB 0.761 64.022 63.200 0.101 0.000 1.007 38 S HN -0.095 nan 8.310 nan 0.000 0.474 39 L N 5.575 126.864 121.223 0.109 0.000 2.156 39 L HA 0.131 4.472 4.340 0.002 0.000 0.208 39 L C 2.084 178.848 176.870 -0.176 0.000 1.095 39 L CA 1.594 56.277 54.840 -0.261 0.000 0.770 39 L CB -0.750 41.149 42.059 -0.267 0.000 0.914 39 L HN 0.830 nan 8.230 nan 0.000 0.439 40 N N -0.554 118.114 118.700 -0.054 0.000 2.166 40 N HA -0.175 4.566 4.740 0.002 0.000 0.186 40 N C 1.711 177.207 175.510 -0.023 0.000 1.019 40 N CA 1.242 54.270 53.050 -0.035 0.000 0.856 40 N CB 0.181 38.665 38.487 -0.006 0.000 0.993 40 N HN 0.490 nan 8.380 nan 0.000 0.426 41 A N 0.854 123.677 122.820 0.004 0.000 1.929 41 A HA 0.083 4.404 4.320 0.002 0.000 0.216 41 A C 2.334 179.927 177.584 0.015 0.000 1.176 41 A CA 1.488 53.538 52.037 0.022 0.000 0.628 41 A CB -0.641 18.391 19.000 0.054 0.000 0.816 41 A HN 0.391 nan 8.150 nan 0.000 0.444 42 A N -0.059 122.758 122.820 -0.004 0.000 1.858 42 A HA -0.165 4.156 4.320 0.002 0.000 0.216 42 A C 2.064 179.619 177.584 -0.048 0.000 1.190 42 A CA 2.182 54.209 52.037 -0.017 0.000 0.617 42 A CB -0.533 18.356 19.000 -0.185 0.000 0.827 42 A HN 0.428 nan 8.150 nan 0.000 0.443 43 K N -0.179 120.160 120.400 -0.102 0.000 2.089 43 K HA -0.175 4.145 4.320 0.002 0.000 0.210 43 K C 2.363 178.945 176.600 -0.031 0.000 1.048 43 K CA 1.815 58.057 56.287 -0.074 0.000 0.926 43 K CB -0.237 32.218 32.500 -0.076 0.000 0.714 43 K HN 0.516 nan 8.250 nan 0.000 0.448 44 S N -0.244 115.444 115.700 -0.020 0.000 2.425 44 S HA -0.028 4.443 4.470 0.002 0.000 0.225 44 S C 1.647 176.252 174.600 0.008 0.000 1.024 44 S CA 0.496 58.694 58.200 -0.004 0.000 0.951 44 S CB -0.133 63.066 63.200 -0.002 0.000 0.796 44 S HN 0.223 nan 8.310 nan 0.000 0.498 45 E N 0.873 121.083 120.200 0.018 0.000 2.150 45 E HA -0.077 4.274 4.350 0.002 0.000 0.193 45 E C 1.894 178.518 176.600 0.041 0.000 0.985 45 E CA 0.618 57.038 56.400 0.033 0.000 0.814 45 E CB -0.357 29.371 29.700 0.047 0.000 0.752 45 E HN 0.435 nan 8.360 nan 0.000 0.466 46 L N 1.906 123.149 121.223 0.034 0.000 1.961 46 L HA -0.178 4.163 4.340 0.002 0.000 0.209 46 L C 1.613 178.491 176.870 0.013 0.000 1.075 46 L CA 2.015 56.874 54.840 0.031 0.000 0.749 46 L CB -0.760 41.313 42.059 0.022 0.000 0.890 46 L HN -0.076 nan 8.230 nan 0.000 0.433 47 D N -0.265 120.138 120.400 0.006 0.000 2.149 47 D HA -0.238 4.403 4.640 0.002 0.000 0.194 47 D C 2.188 178.489 176.300 0.002 0.000 1.001 47 D CA 1.275 55.275 54.000 0.001 0.000 0.849 47 D CB -0.181 40.618 40.800 -0.002 0.000 0.939 47 D HN 0.322 nan 8.370 nan 0.000 0.449 48 K N 0.029 120.433 120.400 0.007 0.000 2.063 48 K HA -0.078 4.243 4.320 0.002 0.000 0.208 48 K C 1.966 178.571 176.600 0.008 0.000 1.048 48 K CA 1.206 57.497 56.287 0.008 0.000 0.928 48 K CB -0.055 32.453 32.500 0.014 0.000 0.713 48 K HN 0.107 nan 8.250 nan 0.000 0.442 49 A N 1.083 123.910 122.820 0.012 0.000 1.903 49 A HA -0.081 4.240 4.320 0.002 0.000 0.213 49 A C 1.860 179.434 177.584 -0.017 0.000 1.185 49 A CA 1.045 53.086 52.037 0.005 0.000 0.628 49 A CB -0.245 18.768 19.000 0.022 0.000 0.830 49 A HN 0.379 nan 8.150 nan 0.000 0.446 50 I N -3.307 117.251 120.570 -0.020 0.000 3.793 50 I HA 0.443 4.614 4.170 0.002 0.000 0.315 50 I C 1.141 177.248 176.117 -0.017 0.000 1.275 50 I CA 0.349 61.633 61.300 -0.027 0.000 1.214 50 I CB -0.463 37.518 38.000 -0.032 0.000 1.018 50 I HN 0.425 nan 8.210 nan 0.000 0.439 51 G N 1.986 110.780 108.800 -0.011 0.000 2.246 51 G HA2 -0.285 3.676 3.960 0.002 0.000 0.273 51 G HA3 -0.285 3.676 3.960 0.002 0.000 0.273 51 G C 0.209 175.105 174.900 -0.007 0.000 1.055 51 G CA 0.448 45.543 45.100 -0.008 0.000 0.851 51 G HN 0.975 nan 8.290 nan 0.000 0.500 52 R N -2.387 118.109 120.500 -0.006 0.000 2.762 52 R HA 0.435 4.776 4.340 0.002 0.000 0.271 52 R C 0.047 176.344 176.300 -0.004 0.000 1.038 52 R CA -0.480 55.617 56.100 -0.005 0.000 0.906 52 R CB -0.095 30.201 30.300 -0.006 0.000 1.259 52 R HN 0.233 nan 8.270 nan 0.000 0.457 53 N N 0.032 118.730 118.700 -0.004 0.000 3.167 53 N HA 0.076 4.817 4.740 0.002 0.000 0.318 53 N C 0.175 175.683 175.510 -0.004 0.000 1.268 53 N CA -0.327 52.720 53.050 -0.004 0.000 1.197 53 N CB 0.017 38.502 38.487 -0.004 0.000 1.464 53 N HN 0.480 nan 8.380 nan 0.000 0.555 54 C N 0.244 119.542 119.300 -0.004 0.000 2.432 54 C HA -0.053 4.408 4.460 0.002 0.000 0.277 54 C C 1.246 176.235 174.990 -0.002 0.000 1.249 54 C CA 0.530 59.547 59.018 -0.002 0.000 1.725 54 C CB -1.566 26.174 27.740 0.000 0.000 2.028 54 C HN 0.946 nan 8.230 nan 0.000 0.477 55 N N -0.878 117.818 118.700 -0.006 0.000 2.780 55 N HA -0.107 4.634 4.740 0.002 0.000 0.247 55 N C 0.521 176.025 175.510 -0.010 0.000 1.076 55 N CA 1.340 54.385 53.050 -0.010 0.000 0.688 55 N CB -1.257 37.226 38.487 -0.007 0.000 0.957 55 N HN 0.903 nan 8.380 nan 0.000 0.551 56 G N -1.955 106.838 108.800 -0.011 0.000 2.187 56 G HA2 -0.235 3.726 3.960 0.002 0.000 0.261 56 G HA3 -0.235 3.726 3.960 0.002 0.000 0.261 56 G C -0.067 174.844 174.900 0.019 0.000 1.000 56 G CA 0.568 45.665 45.100 -0.006 0.000 0.718 56 G HN 0.937 nan 8.290 nan 0.000 0.519 57 V N 1.462 121.386 119.914 0.017 0.000 2.686 57 V HA 0.759 4.880 4.120 0.002 0.000 0.306 57 V C 0.444 176.551 176.094 0.022 0.000 1.065 57 V CA -0.416 61.899 62.300 0.025 0.000 0.894 57 V CB 1.929 33.763 31.823 0.018 0.000 1.004 57 V HN 0.689 nan 8.190 nan 0.000 0.424 58 I N 1.438 122.026 120.570 0.030 0.000 3.294 58 I HA 0.906 5.077 4.170 0.002 0.000 0.311 58 I C 0.130 176.260 176.117 0.022 0.000 1.111 58 I CA -0.584 60.730 61.300 0.022 0.000 0.976 58 I CB 2.596 40.611 38.000 0.025 0.000 1.260 58 I HN 0.660 nan 8.210 nan 0.000 0.474 59 T N -1.025 113.537 114.554 0.014 0.000 2.936 59 T HA 0.349 4.700 4.350 0.002 0.000 0.282 59 T C 0.844 175.556 174.700 0.019 0.000 1.003 59 T CA -0.614 61.493 62.100 0.012 0.000 1.005 59 T CB 1.684 70.552 68.868 -0.001 0.000 1.097 59 T HN 0.730 nan 8.240 nan 0.000 0.532 60 K N 0.450 120.864 120.400 0.024 0.000 2.009 60 K HA -0.149 4.172 4.320 0.002 0.000 0.210 60 K C 1.732 178.325 176.600 -0.012 0.000 1.049 60 K CA 1.999 58.313 56.287 0.046 0.000 0.929 60 K CB -0.639 31.892 32.500 0.051 0.000 0.714 60 K HN 0.688 nan 8.250 nan 0.000 0.440 61 D N 0.760 121.135 120.400 -0.041 0.000 2.092 61 D HA -0.177 4.464 4.640 0.002 0.000 0.193 61 D C 1.840 178.089 176.300 -0.084 0.000 0.994 61 D CA 1.258 55.207 54.000 -0.086 0.000 0.828 61 D CB -0.040 40.725 40.800 -0.059 0.000 0.963 61 D HN 0.409 nan 8.370 nan 0.000 0.450 62 E N 1.093 121.267 120.200 -0.044 0.000 2.070 62 E HA -0.192 4.159 4.350 0.002 0.000 0.197 62 E C 2.209 178.792 176.600 -0.029 0.000 1.004 62 E CA 1.041 57.420 56.400 -0.035 0.000 0.805 62 E CB -0.138 29.550 29.700 -0.020 0.000 0.744 62 E HN 0.200 nan 8.360 nan 0.000 0.451 63 A N 1.702 124.522 122.820 0.000 0.000 1.873 63 A HA -0.318 4.003 4.320 0.002 0.000 0.218 63 A C 2.131 179.737 177.584 0.036 0.000 1.193 63 A CA 1.967 54.039 52.037 0.059 0.000 0.629 63 A CB -0.660 18.417 19.000 0.129 0.000 0.826 63 A HN 0.317 nan 8.150 nan 0.000 0.447 64 E N -0.104 120.001 120.200 -0.160 0.000 2.058 64 E HA -0.298 4.053 4.350 0.002 0.000 0.194 64 E C 2.062 178.604 176.600 -0.097 0.000 0.997 64 E CA 1.813 57.981 56.400 -0.386 0.000 0.801 64 E CB -0.159 29.092 29.700 -0.748 0.000 0.746 64 E HN 0.672 nan 8.360 nan 0.000 0.450 65 K N 0.729 121.079 120.400 -0.082 0.000 1.991 65 K HA -0.194 4.127 4.320 0.002 0.000 0.212 65 K C 2.221 178.816 176.600 -0.008 0.000 1.049 65 K CA 1.961 58.221 56.287 -0.045 0.000 0.932 65 K CB -0.479 31.990 32.500 -0.051 0.000 0.717 65 K HN 0.169 nan 8.250 nan 0.000 0.441 66 L N 0.085 121.294 121.223 -0.024 0.000 2.043 66 L HA -0.190 4.151 4.340 0.002 0.000 0.212 66 L C 2.631 179.566 176.870 0.108 0.000 1.075 66 L CA 1.694 56.492 54.840 -0.070 0.000 0.752 66 L CB -0.789 41.087 42.059 -0.304 0.000 0.891 66 L HN 0.276 nan 8.230 nan 0.000 0.432 67 F N 1.702 121.686 119.950 0.056 0.000 2.046 67 F HA -0.273 4.255 4.527 0.001 0.000 0.297 67 F C 2.168 178.076 175.800 0.180 0.000 1.123 67 F CA 2.185 60.296 58.000 0.185 0.000 1.199 67 F CB -0.619 38.516 39.000 0.225 0.000 0.972 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N -0.059 118.619 118.700 -0.037 0.000 2.091 68 N HA -0.279 4.462 4.740 0.002 0.000 0.193 68 N C 1.778 177.230 175.510 -0.097 0.000 1.021 68 N CA 1.745 54.706 53.050 -0.149 0.000 0.862 68 N CB -0.379 38.075 38.487 -0.055 0.000 1.018 68 N HN 0.516 nan 8.380 nan 0.000 0.429 69 Q N 0.426 120.213 119.800 -0.022 0.000 2.077 69 Q HA -0.201 4.140 4.340 0.002 0.000 0.206 69 Q C 1.226 177.225 176.000 -0.002 0.000 0.989 69 Q CA 1.464 57.268 55.803 0.001 0.000 0.853 69 Q CB -0.064 28.694 28.738 0.032 0.000 0.907 69 Q HN 0.446 nan 8.270 nan 0.000 0.418 70 D N -0.166 120.255 120.400 0.036 0.000 2.084 70 D HA -0.140 4.501 4.640 0.002 0.000 0.194 70 D C 2.042 178.300 176.300 -0.069 0.000 0.990 70 D CA 1.033 55.033 54.000 0.001 0.000 0.826 70 D CB -0.451 40.432 40.800 0.138 0.000 0.971 70 D HN 0.044 nan 8.370 nan 0.000 0.453 71 V N 1.459 121.328 119.914 -0.076 0.000 2.278 71 V HA -0.289 3.832 4.120 0.002 0.000 0.251 71 V C 2.022 178.093 176.094 -0.038 0.000 1.062 71 V CA 2.001 64.279 62.300 -0.037 0.000 1.038 71 V CB -0.516 31.157 31.823 -0.251 0.000 0.646 71 V HN 0.065 nan 8.190 nan 0.000 0.447 72 D N -0.076 120.286 120.400 -0.063 0.000 2.126 72 D HA -0.193 4.448 4.640 0.002 0.000 0.190 72 D C 2.193 178.457 176.300 -0.061 0.000 1.001 72 D CA 1.845 55.815 54.000 -0.050 0.000 0.841 72 D CB -0.421 40.354 40.800 -0.041 0.000 0.949 72 D HN 0.443 nan 8.370 nan 0.000 0.446 73 A N 0.615 123.392 122.820 -0.071 0.000 1.883 73 A HA -0.096 4.225 4.320 0.002 0.000 0.217 73 A C 2.315 179.833 177.584 -0.110 0.000 1.186 73 A CA 2.670 54.653 52.037 -0.089 0.000 0.624 73 A CB -1.044 17.897 19.000 -0.098 0.000 0.822 73 A HN 0.262 nan 8.150 nan 0.000 0.444 74 A N -0.648 122.096 122.820 -0.128 0.000 1.883 74 A HA -0.064 4.257 4.320 0.002 0.000 0.217 74 A C 2.267 179.794 177.584 -0.096 0.000 1.186 74 A CA 2.014 53.983 52.037 -0.114 0.000 0.624 74 A CB -1.106 17.845 19.000 -0.082 0.000 0.822 74 A HN 0.446 nan 8.150 nan 0.000 0.444 75 V N -0.340 119.514 119.914 -0.099 0.000 2.295 75 V HA -0.282 3.839 4.120 0.002 0.000 0.246 75 V C 2.619 178.593 176.094 -0.201 0.000 1.049 75 V CA 2.348 64.530 62.300 -0.197 0.000 1.024 75 V CB -0.814 30.904 31.823 -0.175 0.000 0.648 75 V HN 0.558 nan 8.190 nan 0.000 0.447 76 R N -0.090 120.334 120.500 -0.127 0.000 2.097 76 R HA -0.193 4.148 4.340 0.002 0.000 0.236 76 R C 2.445 178.682 176.300 -0.105 0.000 1.135 76 R CA 2.005 58.042 56.100 -0.104 0.000 0.934 76 R CB -1.032 29.224 30.300 -0.074 0.000 0.846 76 R HN 0.596 nan 8.270 nan 0.000 0.431 77 G N 0.717 109.458 108.800 -0.098 0.000 2.459 77 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 77 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 77 G C 1.464 176.310 174.900 -0.090 0.000 1.183 77 G CA 0.999 46.049 45.100 -0.083 0.000 0.776 77 G HN 0.238 nan 8.290 nan 0.000 0.552 78 I N 0.476 120.973 120.570 -0.122 0.000 2.091 78 I HA -0.216 3.955 4.170 0.002 0.000 0.239 78 I C 2.843 178.873 176.117 -0.145 0.000 1.061 78 I CA 1.086 62.306 61.300 -0.133 0.000 1.317 78 I CB -0.327 37.547 38.000 -0.210 0.000 1.031 78 I HN 0.159 nan 8.210 nan 0.000 0.401 79 L N 0.130 121.226 121.223 -0.212 0.000 2.021 79 L HA -0.264 4.077 4.340 0.002 0.000 0.215 79 L C 2.560 179.384 176.870 -0.077 0.000 1.074 79 L CA 1.575 56.323 54.840 -0.154 0.000 0.760 79 L CB -0.761 41.202 42.059 -0.160 0.000 0.889 79 L HN 0.211 nan 8.230 nan 0.000 0.433 80 R N -0.085 120.372 120.500 -0.071 0.000 2.341 80 R HA -0.056 4.285 4.340 0.002 0.000 0.213 80 R C 0.686 176.966 176.300 -0.033 0.000 1.082 80 R CA 0.176 56.248 56.100 -0.046 0.000 1.017 80 R CB -0.577 29.695 30.300 -0.045 0.000 0.860 80 R HN 0.334 nan 8.270 nan 0.000 0.473 81 N N 0.673 119.353 118.700 -0.033 0.000 2.426 81 N HA 0.112 4.853 4.740 0.002 0.000 0.257 81 N C 0.617 176.125 175.510 -0.003 0.000 1.002 81 N CA 0.144 53.185 53.050 -0.016 0.000 0.942 81 N CB 1.566 40.046 38.487 -0.012 0.000 1.112 81 N HN -0.028 nan 8.380 nan 0.000 0.499 82 A N 5.402 128.222 122.820 0.000 0.000 1.894 82 A HA -0.281 4.040 4.320 0.002 0.000 0.220 82 A C 2.041 179.634 177.584 0.015 0.000 1.237 82 A CA 1.963 54.003 52.037 0.006 0.000 0.660 82 A CB -0.495 18.507 19.000 0.004 0.000 0.835 82 A HN 0.818 nan 8.150 nan 0.000 0.461 83 K N -0.960 119.451 120.400 0.018 0.000 2.002 83 K HA -0.071 4.250 4.320 0.002 0.000 0.209 83 K C 1.771 178.396 176.600 0.041 0.000 1.048 83 K CA 1.764 58.068 56.287 0.028 0.000 0.930 83 K CB -0.359 32.160 32.500 0.031 0.000 0.714 83 K HN 0.477 nan 8.250 nan 0.000 0.438 84 L N 0.923 122.173 121.223 0.046 0.000 2.395 84 L HA 0.015 4.356 4.340 0.002 0.000 0.218 84 L C 2.124 179.047 176.870 0.089 0.000 1.130 84 L CA 0.838 55.721 54.840 0.072 0.000 0.826 84 L CB -0.436 41.668 42.059 0.075 0.000 0.941 84 L HN 0.068 nan 8.230 nan 0.000 0.451 85 K N 1.245 121.677 120.400 0.053 0.000 1.980 85 K HA -0.188 4.133 4.320 0.002 0.000 0.223 85 K C -0.444 176.226 176.600 0.116 0.000 1.052 85 K CA 2.205 58.529 56.287 0.063 0.000 0.974 85 K CB -1.180 31.337 32.500 0.028 0.000 0.734 85 K HN 0.152 nan 8.250 nan 0.000 0.447 86 P HA -0.189 nan 4.420 nan 0.000 0.217 86 P C 1.551 178.909 177.300 0.097 0.000 1.151 86 P CA 1.467 64.614 63.100 0.078 0.000 0.849 86 P CB -0.175 31.554 31.700 0.048 0.000 0.787 87 V N -0.817 119.161 119.914 0.107 0.000 2.237 87 V HA -0.262 3.859 4.120 0.002 0.000 0.245 87 V C 2.633 178.818 176.094 0.152 0.000 1.046 87 V CA 2.010 64.376 62.300 0.110 0.000 1.007 87 V CB -1.836 30.050 31.823 0.105 0.000 0.638 87 V HN -0.024 nan 8.190 nan 0.000 0.445 88 Y N 1.369 121.707 120.300 0.063 0.000 2.207 88 Y HA -0.255 4.296 4.550 0.002 0.000 0.287 88 Y C 2.422 178.359 175.900 0.062 0.000 1.156 88 Y CA 1.927 60.069 58.100 0.070 0.000 1.182 88 Y CB -0.467 38.027 38.460 0.058 0.000 0.979 88 Y HN 0.348 nan 8.280 nan 0.000 0.521 89 D N -0.932 119.630 120.400 0.270 0.000 2.117 89 D HA -0.223 4.418 4.640 0.002 0.000 0.197 89 D C 2.393 178.731 176.300 0.063 0.000 0.987 89 D CA 1.708 55.810 54.000 0.170 0.000 0.829 89 D CB -0.386 40.496 40.800 0.137 0.000 0.961 89 D HN 0.446 nan 8.370 nan 0.000 0.460 90 S N 0.330 116.071 115.700 0.068 0.000 2.365 90 S HA -0.153 4.318 4.470 0.002 0.000 0.225 90 S C 1.229 175.869 174.600 0.066 0.000 1.039 90 S CA 0.473 58.710 58.200 0.062 0.000 1.033 90 S CB -0.466 62.775 63.200 0.069 0.000 0.887 90 S HN 0.133 nan 8.310 nan 0.000 0.447 91 L N 3.088 124.334 121.223 0.039 0.000 2.483 91 L HA 0.151 4.492 4.340 0.002 0.000 0.276 91 L C 0.737 177.569 176.870 -0.063 0.000 1.213 91 L CA -0.369 54.487 54.840 0.027 0.000 0.843 91 L CB 0.141 42.186 42.059 -0.023 0.000 1.107 91 L HN 0.553 nan 8.230 nan 0.000 0.487 92 D N 1.786 122.146 120.400 -0.066 0.000 2.377 92 D HA 0.124 4.765 4.640 0.002 0.000 0.245 92 D C 0.813 177.017 176.300 -0.160 0.000 1.196 92 D CA -0.026 53.912 54.000 -0.103 0.000 0.962 92 D CB 1.230 41.956 40.800 -0.123 0.000 1.127 92 D HN 0.559 nan 8.370 nan 0.000 0.471 93 A N 0.989 123.730 122.820 -0.133 0.000 1.869 93 A HA -0.194 4.127 4.320 0.002 0.000 0.218 93 A C 2.420 179.901 177.584 -0.171 0.000 1.203 93 A CA 2.294 54.259 52.037 -0.119 0.000 0.638 93 A CB -1.158 17.814 19.000 -0.048 0.000 0.831 93 A HN 0.454 nan 8.150 nan 0.000 0.450 94 V N 0.409 120.156 119.914 -0.278 0.000 2.255 94 V HA -0.306 3.814 4.120 0.002 0.000 0.247 94 V C 2.689 178.487 176.094 -0.494 0.000 1.051 94 V CA 2.385 64.360 62.300 -0.543 0.000 1.018 94 V CB -0.850 30.460 31.823 -0.854 0.000 0.641 94 V HN 0.571 nan 8.190 nan 0.000 0.445 95 R N 0.212 120.482 120.500 -0.384 0.000 2.127 95 R HA -0.170 4.171 4.340 0.002 0.000 0.238 95 R C 2.305 178.483 176.300 -0.204 0.000 1.134 95 R CA 1.462 57.387 56.100 -0.291 0.000 0.975 95 R CB -0.501 29.751 30.300 -0.079 0.000 0.865 95 R HN 0.583 nan 8.270 nan 0.000 0.447 96 R N 0.204 120.575 120.500 -0.215 0.000 2.193 96 R HA -0.037 4.304 4.340 0.002 0.000 0.229 96 R C 2.250 178.516 176.300 -0.056 0.000 1.110 96 R CA 1.237 57.213 56.100 -0.207 0.000 0.988 96 R CB -0.578 29.414 30.300 -0.513 0.000 0.871 96 R HN 0.184 nan 8.270 nan 0.000 0.458 97 C N 0.912 120.160 119.300 -0.086 0.000 2.440 97 C HA 0.036 4.497 4.460 0.002 0.000 0.278 97 C C 3.045 177.981 174.990 -0.090 0.000 1.295 97 C CA 0.705 59.727 59.018 0.007 0.000 1.738 97 C CB -0.922 26.927 27.740 0.182 0.000 1.987 97 C HN 0.620 nan 8.230 nan 0.000 0.492 98 A N 0.119 122.764 122.820 -0.291 0.000 1.978 98 A HA -0.150 4.171 4.320 0.002 0.000 0.220 98 A C 2.036 179.422 177.584 -0.330 0.000 1.170 98 A CA 1.642 53.386 52.037 -0.489 0.000 0.636 98 A CB -0.497 17.848 19.000 -1.091 0.000 0.810 98 A HN 0.550 nan 8.150 nan 0.000 0.448 99 L N -1.061 120.114 121.223 -0.080 0.000 2.209 99 L HA 0.108 4.449 4.340 0.002 0.000 0.207 99 L C 2.044 179.005 176.870 0.151 0.000 1.094 99 L CA 1.185 56.124 54.840 0.165 0.000 0.790 99 L CB -0.248 41.988 42.059 0.295 0.000 0.932 99 L HN 0.321 nan 8.230 nan 0.000 0.447 100 I N -0.027 120.638 120.570 0.157 0.000 2.202 100 I HA -0.269 3.902 4.170 0.002 0.000 0.242 100 I C 2.393 178.661 176.117 0.251 0.000 1.091 100 I CA 1.221 62.661 61.300 0.234 0.000 1.368 100 I CB -0.669 37.484 38.000 0.255 0.000 1.058 100 I HN 0.387 nan 8.210 nan 0.000 0.410 101 N N 1.075 119.847 118.700 0.120 0.000 2.049 101 N HA -0.269 4.472 4.740 0.002 0.000 0.198 101 N C 1.928 177.531 175.510 0.156 0.000 1.030 101 N CA 2.166 55.270 53.050 0.089 0.000 0.870 101 N CB -0.240 38.260 38.487 0.022 0.000 1.045 101 N HN 0.270 nan 8.380 nan 0.000 0.434 102 M N -0.055 119.593 119.600 0.079 0.000 2.065 102 M HA -0.180 4.301 4.480 0.002 0.000 0.259 102 M C 2.280 178.614 176.300 0.058 0.000 1.071 102 M CA 1.503 56.797 55.300 -0.010 0.000 1.109 102 M CB -0.411 32.079 32.600 -0.184 0.000 1.313 102 M HN -0.027 nan 8.290 nan 0.000 0.408 103 V N -0.034 119.940 119.914 0.100 0.000 2.380 103 V HA -0.300 3.821 4.120 0.002 0.000 0.251 103 V C 2.098 178.271 176.094 0.132 0.000 1.063 103 V CA 1.984 64.343 62.300 0.098 0.000 1.055 103 V CB -0.851 31.030 31.823 0.097 0.000 0.657 103 V HN 0.288 nan 8.190 nan 0.000 0.455 104 F N 0.272 120.254 119.950 0.053 0.000 2.069 104 F HA -0.268 4.260 4.527 0.002 0.000 0.298 104 F C 2.718 178.567 175.800 0.083 0.000 1.113 104 F CA 2.447 60.494 58.000 0.079 0.000 1.214 104 F CB -0.492 38.581 39.000 0.123 0.000 0.978 104 F HN 0.164 nan 8.300 nan 0.000 0.474 105 Q N 0.251 120.230 119.800 0.299 0.000 2.123 105 Q HA -0.185 4.156 4.340 0.002 0.000 0.199 105 Q C 1.583 177.673 176.000 0.150 0.000 0.966 105 Q CA 1.955 57.891 55.803 0.222 0.000 0.845 105 Q CB -0.061 28.818 28.738 0.234 0.000 0.907 105 Q HN 0.589 nan 8.270 nan 0.000 0.439 106 M N -2.718 116.942 119.600 0.099 0.000 2.327 106 M HA 0.464 4.945 4.480 0.002 0.000 0.365 106 M C 0.306 176.641 176.300 0.059 0.000 0.992 106 M CA 0.132 55.480 55.300 0.081 0.000 0.985 106 M CB 1.499 34.140 32.600 0.069 0.000 1.673 106 M HN 0.081 nan 8.290 nan 0.000 0.586 107 G N 2.260 111.083 108.800 0.038 0.000 2.801 107 G HA2 -0.244 3.717 3.960 0.002 0.000 0.686 107 G HA3 -0.244 3.717 3.960 0.002 0.000 0.686 107 G C 0.092 175.006 174.900 0.024 0.000 1.507 107 G CA 0.252 45.361 45.100 0.014 0.000 0.980 107 G HN 0.714 nan 8.290 nan 0.000 0.589 108 E N -0.131 120.073 120.200 0.007 0.000 2.171 108 E HA -0.168 4.183 4.350 0.002 0.000 0.197 108 E C 2.313 178.931 176.600 0.030 0.000 0.997 108 E CA 2.000 58.408 56.400 0.014 0.000 0.810 108 E CB -0.153 29.541 29.700 -0.010 0.000 0.738 108 E HN 0.596 nan 8.360 nan 0.000 0.467 109 T N -0.544 114.025 114.554 0.024 0.000 2.985 109 T HA -0.004 4.347 4.350 0.002 0.000 0.266 109 T C 1.494 176.225 174.700 0.052 0.000 1.076 109 T CA 0.879 62.996 62.100 0.029 0.000 1.135 109 T CB -0.143 68.734 68.868 0.015 0.000 0.890 109 T HN 0.397 nan 8.240 nan 0.000 0.480 110 G N 0.818 109.658 108.800 0.068 0.000 2.394 110 G HA2 -0.124 3.837 3.960 0.002 0.000 0.214 110 G HA3 -0.124 3.837 3.960 0.002 0.000 0.214 110 G C 1.643 176.673 174.900 0.216 0.000 1.176 110 G CA 0.579 45.746 45.100 0.112 0.000 0.786 110 G HN 0.413 nan 8.290 nan 0.000 0.533 111 V N 1.403 121.413 119.914 0.159 0.000 2.515 111 V HA 0.068 4.189 4.120 0.002 0.000 0.250 111 V C 2.566 178.804 176.094 0.240 0.000 1.058 111 V CA 1.478 63.882 62.300 0.173 0.000 1.064 111 V CB -0.389 31.444 31.823 0.016 0.000 0.675 111 V HN 0.414 nan 8.190 nan 0.000 0.461 112 A N 0.005 122.910 122.820 0.142 0.000 3.019 112 A HA 0.527 4.848 4.320 0.002 0.000 0.262 112 A C 1.427 179.063 177.584 0.086 0.000 1.509 112 A CA 0.637 52.739 52.037 0.108 0.000 1.159 112 A CB -0.731 18.305 19.000 0.060 0.000 1.042 112 A HN 0.488 nan 8.150 nan 0.000 0.641 113 G N -1.608 107.262 108.800 0.117 0.000 2.801 113 G HA2 0.294 4.255 3.960 0.002 0.000 0.213 113 G HA3 0.294 4.255 3.960 0.002 0.000 0.213 113 G C 0.058 174.867 174.900 -0.150 0.000 1.052 113 G CA -0.089 44.985 45.100 -0.042 0.000 0.868 113 G HN 0.360 nan 8.290 nan 0.000 0.589 114 F N 3.291 123.232 119.950 -0.015 0.000 2.640 114 F HA 0.259 4.787 4.527 0.002 0.000 0.354 114 F C 1.921 177.709 175.800 -0.020 0.000 1.213 114 F CA -0.122 57.869 58.000 -0.015 0.000 1.314 114 F CB -0.128 38.850 39.000 -0.036 0.000 1.679 114 F HN -0.090 nan 8.300 nan 0.000 0.622 115 T N 0.091 114.684 114.554 0.066 0.000 2.474 115 T HA -0.309 4.042 4.350 0.002 0.000 0.254 115 T C 1.746 176.476 174.700 0.051 0.000 1.191 115 T CA 2.136 64.264 62.100 0.047 0.000 1.231 115 T CB -0.444 68.430 68.868 0.009 0.000 0.865 115 T HN 0.504 nan 8.240 nan 0.000 0.398 116 N N 1.774 120.495 118.700 0.035 0.000 2.503 116 N HA -0.097 4.644 4.740 0.002 0.000 0.189 116 N C 1.710 177.242 175.510 0.037 0.000 1.048 116 N CA 1.199 54.264 53.050 0.026 0.000 0.905 116 N CB -0.387 38.108 38.487 0.014 0.000 0.951 116 N HN 0.315 nan 8.380 nan 0.000 0.446 117 S N 0.741 116.495 115.700 0.090 0.000 2.388 117 S HA 0.104 4.575 4.470 0.002 0.000 0.223 117 S C 1.807 176.385 174.600 -0.038 0.000 1.034 117 S CA 0.296 58.518 58.200 0.036 0.000 0.963 117 S CB -0.383 62.861 63.200 0.073 0.000 0.827 117 S HN 0.197 nan 8.310 nan 0.000 0.481 118 L N 0.865 122.092 121.223 0.007 0.000 2.129 118 L HA -0.146 4.195 4.340 0.002 0.000 0.212 118 L C 2.703 179.554 176.870 -0.031 0.000 1.087 118 L CA 1.270 56.101 54.840 -0.015 0.000 0.757 118 L CB -0.388 41.692 42.059 0.035 0.000 0.896 118 L HN 0.183 nan 8.230 nan 0.000 0.434 119 R N -1.088 119.396 120.500 -0.028 0.000 2.119 119 R HA -0.007 4.334 4.340 0.002 0.000 0.222 119 R C 2.228 178.477 176.300 -0.085 0.000 1.088 119 R CA 0.997 57.071 56.100 -0.044 0.000 0.984 119 R CB -0.142 30.139 30.300 -0.032 0.000 0.884 119 R HN 0.189 nan 8.270 nan 0.000 0.447 120 M N -0.230 119.312 119.600 -0.097 0.000 2.156 120 M HA -0.078 4.403 4.480 0.002 0.000 0.264 120 M C 1.680 177.833 176.300 -0.245 0.000 1.067 120 M CA 1.454 56.663 55.300 -0.152 0.000 1.131 120 M CB -0.076 32.451 32.600 -0.121 0.000 1.368 120 M HN 0.081 nan 8.290 nan 0.000 0.416 121 L N -0.611 120.491 121.223 -0.201 0.000 1.997 121 L HA -0.326 4.014 4.340 0.002 0.000 0.216 121 L C 2.476 179.212 176.870 -0.223 0.000 1.074 121 L CA 1.588 56.322 54.840 -0.178 0.000 0.763 121 L CB -0.885 41.118 42.059 -0.094 0.000 0.890 121 L HN 0.415 nan 8.230 nan 0.000 0.434 122 Q N -0.287 119.435 119.800 -0.130 0.000 2.508 122 Q HA -0.180 4.161 4.340 0.002 0.000 0.214 122 Q C 1.357 177.269 176.000 -0.147 0.000 0.979 122 Q CA 0.935 56.684 55.803 -0.092 0.000 0.911 122 Q CB 0.196 28.903 28.738 -0.051 0.000 0.969 122 Q HN 0.615 nan 8.270 nan 0.000 0.504 123 Q N -0.605 119.046 119.800 -0.248 0.000 2.194 123 Q HA 0.089 4.430 4.340 0.002 0.000 0.214 123 Q C -0.489 175.269 176.000 -0.403 0.000 0.838 123 Q CA -0.147 55.508 55.803 -0.247 0.000 0.972 123 Q CB 0.941 29.560 28.738 -0.198 0.000 1.131 123 Q HN 0.104 nan 8.270 nan 0.000 0.498 124 K N 0.567 120.554 120.400 -0.689 0.000 3.117 124 K HA -0.188 4.133 4.320 0.002 0.000 0.269 124 K C -0.304 175.443 176.600 -1.422 0.000 1.098 124 K CA 0.624 56.107 56.287 -1.340 0.000 0.785 124 K CB -1.434 30.756 32.500 -0.516 0.000 1.242 124 K HN 0.307 nan 8.250 nan 0.000 0.491 125 R N 0.228 120.128 120.500 -0.999 0.000 4.306 125 R HA 0.096 4.437 4.340 0.002 0.000 0.266 125 R C 1.024 177.084 176.300 -0.400 0.000 1.624 125 R CA -0.259 55.506 56.100 -0.559 0.000 1.487 125 R CB -0.294 29.826 30.300 -0.302 0.000 1.441 125 R HN 0.280 nan 8.270 nan 0.000 0.750 126 W N 0.383 121.678 121.300 -0.008 0.000 2.290 126 W HA -0.311 4.350 4.660 0.002 0.000 0.328 126 W C 1.605 178.134 176.519 0.016 0.000 1.272 126 W CA 0.542 57.892 57.345 0.008 0.000 1.262 126 W CB -0.224 29.253 29.460 0.028 0.000 1.151 126 W HN 0.308 nan 8.180 nan 0.000 0.473 127 D N 0.025 120.549 120.400 0.206 0.000 2.149 127 D HA -0.153 4.488 4.640 0.002 0.000 0.198 127 D C 2.168 178.517 176.300 0.081 0.000 0.990 127 D CA 1.849 55.928 54.000 0.132 0.000 0.839 127 D CB -0.601 40.260 40.800 0.102 0.000 0.948 127 D HN 0.177 nan 8.370 nan 0.000 0.460 128 A N 1.071 123.912 122.820 0.034 0.000 1.872 128 A HA 0.034 4.355 4.320 0.002 0.000 0.214 128 A C 2.348 179.948 177.584 0.027 0.000 1.187 128 A CA 1.950 53.995 52.037 0.014 0.000 0.614 128 A CB -0.721 18.265 19.000 -0.023 0.000 0.826 128 A HN 0.217 nan 8.150 nan 0.000 0.442 129 A N 0.213 123.041 122.820 0.013 0.000 1.873 129 A HA 0.037 4.358 4.320 0.002 0.000 0.218 129 A C 2.562 180.184 177.584 0.064 0.000 1.193 129 A CA 2.732 54.772 52.037 0.004 0.000 0.629 129 A CB -1.347 17.626 19.000 -0.045 0.000 0.826 129 A HN 1.213 nan 8.150 nan 0.000 0.447 130 A N -0.193 122.697 122.820 0.118 0.000 1.869 130 A HA -0.037 4.284 4.320 0.002 0.000 0.218 130 A C 2.578 180.254 177.584 0.153 0.000 1.203 130 A CA 3.116 55.261 52.037 0.181 0.000 0.638 130 A CB -1.340 17.773 19.000 0.189 0.000 0.831 130 A HN 1.350 nan 8.150 nan 0.000 0.450 131 A N -0.664 122.217 122.820 0.102 0.000 1.940 131 A HA 0.143 4.464 4.320 0.002 0.000 0.219 131 A C 2.506 180.133 177.584 0.071 0.000 1.176 131 A CA 2.305 54.381 52.037 0.066 0.000 0.631 131 A CB -1.017 18.008 19.000 0.041 0.000 0.814 131 A HN 1.191 nan 8.150 nan 0.000 0.446 132 A N -0.208 122.666 122.820 0.090 0.000 1.858 132 A HA -0.049 4.272 4.320 0.002 0.000 0.216 132 A C 2.173 179.878 177.584 0.202 0.000 1.190 132 A CA 1.477 53.583 52.037 0.114 0.000 0.617 132 A CB -0.671 18.389 19.000 0.100 0.000 0.827 132 A HN 0.462 nan 8.150 nan 0.000 0.443 133 L N -0.648 120.725 121.223 0.249 0.000 2.042 133 L HA -0.253 4.088 4.340 0.002 0.000 0.210 133 L C 3.112 180.264 176.870 0.469 0.000 1.076 133 L CA 1.055 56.150 54.840 0.426 0.000 0.749 133 L CB -0.577 41.761 42.059 0.464 0.000 0.893 133 L HN 0.472 nan 8.230 nan 0.000 0.432 134 A N 0.137 123.108 122.820 0.253 0.000 1.958 134 A HA -0.255 4.066 4.320 0.002 0.000 0.221 134 A C 2.215 179.662 177.584 -0.229 0.000 1.178 134 A CA 1.910 53.911 52.037 -0.060 0.000 0.642 134 A CB -0.711 18.187 19.000 -0.170 0.000 0.816 134 A HN 0.436 nan 8.150 nan 0.000 0.453 135 A N -1.248 121.568 122.820 -0.006 0.000 2.265 135 A HA 0.582 4.903 4.320 0.002 0.000 0.213 135 A C 0.987 178.646 177.584 0.125 0.000 1.255 135 A CA 0.737 52.782 52.037 0.014 0.000 0.862 135 A CB -0.991 18.024 19.000 0.024 0.000 0.852 135 A HN 0.979 nan 8.150 nan 0.000 0.484 136 A N -1.730 121.257 122.820 0.278 0.000 2.281 136 A HA 0.714 5.034 4.320 0.002 0.000 0.329 136 A C 1.475 179.254 177.584 0.324 0.000 1.122 136 A CA 0.061 52.309 52.037 0.351 0.000 0.850 136 A CB 0.386 19.785 19.000 0.665 0.000 1.207 136 A HN 0.985 nan 8.150 nan 0.000 0.495 137 A N -0.058 122.923 122.820 0.268 0.000 1.892 137 A HA -0.184 4.137 4.320 0.002 0.000 0.218 137 A C 1.825 179.601 177.584 0.321 0.000 1.188 137 A CA 2.241 54.416 52.037 0.230 0.000 0.631 137 A CB -1.221 17.886 19.000 0.177 0.000 0.822 137 A HN 1.491 nan 8.150 nan 0.000 0.447 138 W N -0.257 121.186 121.300 0.238 0.000 2.277 138 W HA -0.353 4.307 4.660 0.001 0.000 0.327 138 W C 1.959 178.614 176.519 0.226 0.000 1.284 138 W CA 2.202 59.697 57.345 0.249 0.000 1.277 138 W CB -1.254 28.416 29.460 0.351 0.000 1.141 138 W HN 0.473 nan 8.180 nan 0.000 0.482 139 Y N 1.692 121.909 120.300 -0.139 0.000 2.081 139 Y HA -0.371 4.180 4.550 0.001 0.000 0.280 139 Y C 2.383 178.131 175.900 -0.254 0.000 1.163 139 Y CA 3.035 60.872 58.100 -0.439 0.000 1.135 139 Y CB -1.126 37.215 38.460 -0.198 0.000 0.970 139 Y HN 0.101 nan 8.280 nan 0.000 0.498 140 N N -0.208 118.601 118.700 0.183 0.000 2.104 140 N HA -0.232 4.509 4.740 0.002 0.000 0.190 140 N C 1.742 177.259 175.510 0.012 0.000 1.024 140 N CA 1.859 54.977 53.050 0.114 0.000 0.853 140 N CB -0.314 38.246 38.487 0.122 0.000 1.008 140 N HN 0.538 nan 8.380 nan 0.000 0.424 141 Q N -0.397 119.421 119.800 0.029 0.000 2.045 141 Q HA -0.120 4.221 4.340 0.002 0.000 0.206 141 Q C 0.514 176.503 176.000 -0.017 0.000 0.991 141 Q CA 1.695 57.522 55.803 0.039 0.000 0.851 141 Q CB -0.488 28.324 28.738 0.123 0.000 0.911 141 Q HN 0.467 nan 8.270 nan 0.000 0.418 142 T N -2.510 111.980 114.554 -0.106 0.000 3.585 142 T HA 0.276 4.627 4.350 0.002 0.000 0.252 142 T C -2.395 172.117 174.700 -0.313 0.000 1.382 142 T CA -1.688 60.334 62.100 -0.129 0.000 1.584 142 T CB 1.164 70.018 68.868 -0.023 0.000 0.892 142 T HN -0.091 nan 8.240 nan 0.000 0.671 143 P HA -0.126 nan 4.420 nan 0.000 0.218 143 P C 1.251 178.271 177.300 -0.467 0.000 1.146 143 P CA 1.074 63.867 63.100 -0.512 0.000 0.813 143 P CB 0.194 31.722 31.700 -0.287 0.000 0.778 144 N N -0.724 117.809 118.700 -0.278 0.000 2.333 144 N HA -0.056 4.685 4.740 0.002 0.000 0.178 144 N C 1.983 177.372 175.510 -0.202 0.000 1.018 144 N CA 0.547 53.465 53.050 -0.219 0.000 0.882 144 N CB -0.279 38.123 38.487 -0.141 0.000 0.984 144 N HN 0.146 nan 8.380 nan 0.000 0.434 145 R N 0.787 121.190 120.500 -0.162 0.000 2.062 145 R HA 0.062 4.403 4.340 0.002 0.000 0.229 145 R C 2.077 178.330 176.300 -0.079 0.000 1.128 145 R CA 1.276 57.348 56.100 -0.047 0.000 0.960 145 R CB -0.227 30.103 30.300 0.049 0.000 0.855 145 R HN 0.058 nan 8.270 nan 0.000 0.432 146 A N 1.601 124.208 122.820 -0.354 0.000 1.873 146 A HA -0.237 4.084 4.320 0.002 0.000 0.218 146 A C 2.014 179.311 177.584 -0.478 0.000 1.193 146 A CA 2.047 53.614 52.037 -0.783 0.000 0.629 146 A CB -0.486 17.652 19.000 -1.436 0.000 0.826 146 A HN 0.421 nan 8.150 nan 0.000 0.447 147 K N -0.688 119.427 120.400 -0.475 0.000 2.097 147 K HA -0.125 4.196 4.320 0.002 0.000 0.206 147 K C 2.238 178.776 176.600 -0.103 0.000 1.049 147 K CA 1.537 57.673 56.287 -0.252 0.000 0.933 147 K CB -0.182 32.178 32.500 -0.234 0.000 0.717 147 K HN 0.454 nan 8.250 nan 0.000 0.442 148 R N 0.400 120.828 120.500 -0.120 0.000 2.090 148 R HA -0.021 4.320 4.340 0.002 0.000 0.228 148 R C 2.271 178.624 176.300 0.088 0.000 1.110 148 R CA 0.787 56.818 56.100 -0.116 0.000 0.973 148 R CB -0.386 29.645 30.300 -0.448 0.000 0.869 148 R HN -0.041 nan 8.270 nan 0.000 0.440 149 V N 1.672 121.692 119.914 0.178 0.000 2.490 149 V HA -0.228 3.893 4.120 0.002 0.000 0.250 149 V C 2.223 178.427 176.094 0.183 0.000 1.061 149 V CA 1.590 64.009 62.300 0.199 0.000 1.064 149 V CB -0.371 31.650 31.823 0.330 0.000 0.670 149 V HN 0.313 nan 8.190 nan 0.000 0.461 150 I N -0.420 120.319 120.570 0.281 0.000 2.315 150 I HA -0.197 3.974 4.170 0.002 0.000 0.248 150 I C 2.448 178.707 176.117 0.237 0.000 1.117 150 I CA 1.648 63.160 61.300 0.354 0.000 1.404 150 I CB -0.597 37.595 38.000 0.319 0.000 1.071 150 I HN 0.302 nan 8.210 nan 0.000 0.419 151 T N 0.414 115.043 114.554 0.125 0.000 2.951 151 T HA -0.093 4.258 4.350 0.002 0.000 0.268 151 T C 1.812 176.535 174.700 0.038 0.000 1.073 151 T CA 1.804 63.950 62.100 0.076 0.000 1.134 151 T CB -0.159 68.722 68.868 0.023 0.000 0.884 151 T HN 0.481 nan 8.240 nan 0.000 0.479 152 T N 0.498 115.057 114.554 0.007 0.000 2.904 152 T HA 0.026 4.377 4.350 0.002 0.000 0.267 152 T C 1.534 176.139 174.700 -0.159 0.000 1.059 152 T CA 0.605 62.631 62.100 -0.123 0.000 1.137 152 T CB -0.461 68.303 68.868 -0.172 0.000 0.879 152 T HN 0.238 nan 8.240 nan 0.000 0.467 153 F N 1.639 121.549 119.950 -0.067 0.000 2.186 153 F HA 0.209 4.737 4.527 0.001 0.000 0.299 153 F C 2.682 178.419 175.800 -0.105 0.000 1.090 153 F CA 0.231 58.182 58.000 -0.082 0.000 1.307 153 F CB -0.415 38.632 39.000 0.078 0.000 1.019 153 F HN 0.008 nan 8.300 nan 0.000 0.489 154 R N -0.632 119.977 120.500 0.182 0.000 2.062 154 R HA -0.134 4.207 4.340 0.002 0.000 0.231 154 R C 2.380 178.658 176.300 -0.037 0.000 1.136 154 R CA 2.041 58.220 56.100 0.132 0.000 0.948 154 R CB -0.739 29.642 30.300 0.134 0.000 0.845 154 R HN 0.345 nan 8.270 nan 0.000 0.430 155 T N -2.663 111.841 114.554 -0.083 0.000 3.044 155 T HA 0.074 4.425 4.350 0.002 0.000 0.255 155 T C 1.194 175.742 174.700 -0.254 0.000 1.073 155 T CA 0.868 62.887 62.100 -0.135 0.000 1.125 155 T CB 0.327 69.147 68.868 -0.080 0.000 0.908 155 T HN 0.439 nan 8.240 nan 0.000 0.480 156 G N 1.697 110.296 108.800 -0.335 0.000 2.273 156 G HA2 -0.163 3.798 3.960 0.002 0.000 0.280 156 G HA3 -0.163 3.798 3.960 0.002 0.000 0.280 156 G C 0.194 174.877 174.900 -0.362 0.000 1.047 156 G CA 0.846 45.692 45.100 -0.423 0.000 0.869 156 G HN 1.564 nan 8.290 nan 0.000 0.502 157 T N -4.495 109.866 114.554 -0.322 0.000 2.982 157 T HA 0.441 4.792 4.350 0.002 0.000 0.321 157 T C 0.513 175.121 174.700 -0.155 0.000 1.229 157 T CA -0.391 61.557 62.100 -0.253 0.000 1.044 157 T CB 0.741 69.547 68.868 -0.103 0.000 1.184 157 T HN 0.403 nan 8.240 nan 0.000 0.477 158 W N 1.452 122.750 121.300 -0.004 0.000 3.003 158 W HA 0.089 4.749 4.660 0.000 0.000 0.244 158 W C 0.833 177.391 176.519 0.065 0.000 1.304 158 W CA -0.401 56.972 57.345 0.047 0.000 1.420 158 W CB -0.279 29.195 29.460 0.022 0.000 1.127 158 W HN 0.758 nan 8.180 nan 0.000 0.702 159 D N 0.479 120.989 120.400 0.184 0.000 2.228 159 D HA -0.212 4.429 4.640 0.002 0.000 0.203 159 D C 2.174 178.520 176.300 0.077 0.000 0.988 159 D CA 1.668 55.732 54.000 0.107 0.000 0.864 159 D CB -0.544 40.283 40.800 0.044 0.000 0.928 159 D HN 0.244 nan 8.370 nan 0.000 0.469 160 A N -0.460 122.408 122.820 0.080 0.000 2.067 160 A HA -0.093 4.228 4.320 0.002 0.000 0.217 160 A C 1.316 178.767 177.584 -0.222 0.000 1.156 160 A CA 0.538 52.516 52.037 -0.099 0.000 0.683 160 A CB -0.529 18.357 19.000 -0.190 0.000 0.808 160 A HN 0.239 nan 8.150 nan 0.000 0.455 161 Y N -0.774 119.587 120.300 0.102 0.000 2.466 161 Y HA 0.249 4.800 4.550 0.001 0.000 0.272 161 Y C 1.097 176.994 175.900 -0.005 0.000 1.169 161 Y CA 0.469 58.595 58.100 0.043 0.000 1.285 161 Y CB 0.058 38.548 38.460 0.050 0.000 1.078 161 Y HN 0.317 nan 8.280 nan 0.000 0.523 162 K N -1.359 119.098 120.400 0.095 0.000 8.034 162 K HA -0.196 4.125 4.320 0.002 0.000 0.189 162 K C -0.614 176.019 176.600 0.054 0.000 1.598 162 K CA 0.608 56.921 56.287 0.043 0.000 0.925 162 K CB -1.050 31.453 32.500 0.003 0.000 0.369 162 K HN 0.221 nan 8.250 nan 0.000 0.420 163 N N -1.880 116.832 118.700 0.021 0.000 3.267 163 N HA 0.222 4.963 4.740 0.002 0.000 0.355 163 N C -1.665 173.839 175.510 -0.010 0.000 1.328 163 N CA -0.500 52.559 53.050 0.015 0.000 0.849 163 N CB -0.276 38.229 38.487 0.031 0.000 1.999 163 N HN 0.177 nan 8.380 nan 0.000 0.396 164 L N 0.000 121.219 121.223 -0.007 0.000 2.949 164 L HA 0.000 4.341 4.340 0.002 0.000 0.249 164 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 164 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502