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 1pqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRAVLR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSIRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA 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 0.000 175.784 176.300 -0.860 0.000 1.140 1 M CA 0.000 54.717 55.300 -0.971 0.000 0.988 1 M CB 0.000 31.382 32.600 -2.031 0.000 1.302 2 N N -0.340 117.977 118.700 -0.638 0.000 3.020 2 N HA 0.523 5.263 4.740 0.000 0.000 0.248 2 N C 0.007 175.447 175.510 -0.116 0.000 1.480 2 N CA -0.852 52.069 53.050 -0.214 0.000 0.874 2 N CB 0.817 39.291 38.487 -0.023 0.000 1.433 2 N HN 0.512 nan 8.380 nan 0.000 0.530 3 I N -0.333 120.267 120.570 0.052 0.000 2.264 3 I HA 0.008 4.178 4.170 0.000 0.000 0.248 3 I C 0.957 176.986 176.117 -0.146 0.000 1.111 3 I CA 1.432 62.704 61.300 -0.047 0.000 1.382 3 I CB -0.460 37.472 38.000 -0.115 0.000 1.060 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 1.130 121.035 119.950 -0.076 0.000 2.084 4 F HA -0.132 4.396 4.527 0.000 0.000 0.296 4 F C 2.525 178.384 175.800 0.099 0.000 1.111 4 F CA 1.906 59.898 58.000 -0.013 0.000 1.224 4 F CB -0.889 38.071 39.000 -0.067 0.000 0.991 4 F HN 0.089 nan 8.300 nan 0.000 0.471 5 E N -0.093 120.204 120.200 0.162 0.000 2.085 5 E HA -0.289 4.061 4.350 0.000 0.000 0.194 5 E C 2.216 178.802 176.600 -0.023 0.000 0.994 5 E CA 1.517 57.940 56.400 0.039 0.000 0.801 5 E CB -0.355 29.289 29.700 -0.093 0.000 0.743 5 E HN 0.426 nan 8.360 nan 0.000 0.453 6 M N 0.747 120.265 119.600 -0.136 0.000 2.067 6 M HA -0.195 4.285 4.480 0.000 0.000 0.260 6 M C 2.210 178.465 176.300 -0.075 0.000 1.069 6 M CA 1.538 56.698 55.300 -0.232 0.000 1.117 6 M CB -0.051 32.347 32.600 -0.337 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.141 121.040 121.223 -0.070 0.000 2.131 7 L HA -0.216 4.124 4.340 0.000 0.000 0.210 7 L C 2.645 179.466 176.870 -0.081 0.000 1.092 7 L CA 1.034 55.816 54.840 -0.097 0.000 0.759 7 L CB -0.621 41.290 42.059 -0.247 0.000 0.903 7 L HN 0.336 nan 8.230 nan 0.000 0.435 8 R N 0.904 121.395 120.500 -0.014 0.000 2.091 8 R HA -0.173 4.167 4.340 0.000 0.000 0.238 8 R C 1.976 178.238 176.300 -0.063 0.000 1.136 8 R CA 1.810 57.836 56.100 -0.124 0.000 0.959 8 R CB -0.680 29.611 30.300 -0.015 0.000 0.856 8 R HN 0.300 nan 8.270 nan 0.000 0.437 9 I N 0.375 120.959 120.570 0.022 0.000 2.202 9 I HA -0.241 3.929 4.170 0.000 0.000 0.242 9 I C 1.497 177.653 176.117 0.064 0.000 1.091 9 I CA 1.636 62.975 61.300 0.065 0.000 1.368 9 I CB -0.319 37.790 38.000 0.182 0.000 1.058 9 I HN 0.177 nan 8.210 nan 0.000 0.410 10 D N 0.400 120.865 120.400 0.109 0.000 2.144 10 D HA -0.134 4.506 4.640 0.000 0.000 0.200 10 D C 2.101 178.430 176.300 0.049 0.000 0.978 10 D CA 1.056 55.115 54.000 0.099 0.000 0.833 10 D CB -0.097 40.794 40.800 0.151 0.000 0.961 10 D HN 0.321 nan 8.370 nan 0.000 0.470 11 E N 0.044 120.245 120.200 0.002 0.000 2.276 11 E HA 0.193 4.543 4.350 0.000 0.000 0.193 11 E C 1.437 178.026 176.600 -0.019 0.000 0.983 11 E CA 0.563 56.980 56.400 0.028 0.000 0.861 11 E CB 0.498 30.211 29.700 0.022 0.000 0.817 11 E HN 0.202 nan 8.360 nan 0.000 0.485 12 G N 1.562 110.321 108.800 -0.069 0.000 2.645 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 12 G C -0.826 174.009 174.900 -0.108 0.000 1.331 12 G CA -0.053 44.995 45.100 -0.088 0.000 0.890 12 G HN 0.229 nan 8.290 nan 0.000 0.572 13 L N -0.257 120.908 121.223 -0.098 0.000 2.528 13 L HA 0.821 5.161 4.340 0.000 0.000 0.267 13 L C -0.608 176.226 176.870 -0.059 0.000 0.961 13 L CA -0.718 54.081 54.840 -0.068 0.000 0.866 13 L CB 1.759 43.778 42.059 -0.066 0.000 1.248 13 L HN 0.766 nan 8.230 nan 0.000 0.404 14 R N 5.557 126.055 120.500 -0.003 0.000 2.561 14 R HA 0.496 4.836 4.340 0.000 0.000 0.297 14 R C 0.139 176.510 176.300 0.117 0.000 0.969 14 R CA -0.627 55.479 56.100 0.011 0.000 0.879 14 R CB 1.968 32.194 30.300 -0.124 0.000 1.178 14 R HN 0.803 nan 8.270 nan 0.000 0.445 15 L N 1.121 122.392 121.223 0.079 0.000 2.558 15 L HA 0.190 4.530 4.340 0.000 0.000 0.225 15 L C 0.386 177.314 176.870 0.097 0.000 1.128 15 L CA 0.850 55.738 54.840 0.080 0.000 0.868 15 L CB 0.031 42.117 42.059 0.046 0.000 1.006 15 L HN 0.292 nan 8.230 nan 0.000 0.454 16 K N 0.042 120.521 120.400 0.132 0.000 2.340 16 K HA 0.504 4.824 4.320 0.000 0.000 0.244 16 K C -0.434 176.291 176.600 0.209 0.000 0.973 16 K CA -0.960 55.404 56.287 0.129 0.000 0.828 16 K CB 2.741 35.300 32.500 0.097 0.000 1.226 16 K HN -0.153 nan 8.250 nan 0.000 0.437 17 I N 2.590 123.240 120.570 0.134 0.000 2.752 17 I HA -0.043 4.127 4.170 0.000 0.000 0.287 17 I C -0.157 176.109 176.117 0.249 0.000 1.188 17 I CA 0.440 61.810 61.300 0.118 0.000 1.427 17 I CB -0.148 37.855 38.000 0.004 0.000 1.365 17 I HN 0.548 nan 8.210 nan 0.000 0.585 18 Y N 3.121 123.519 120.300 0.163 0.000 2.728 18 Y HA 0.688 5.238 4.550 0.000 0.000 0.330 18 Y C -1.335 174.688 175.900 0.204 0.000 1.234 18 Y CA -1.578 56.620 58.100 0.162 0.000 1.070 18 Y CB 0.970 39.489 38.460 0.097 0.000 1.300 18 Y HN 0.255 nan 8.280 nan 0.000 0.467 19 K N 1.571 122.137 120.400 0.277 0.000 2.207 19 K HA 0.299 4.619 4.320 0.000 0.000 0.255 19 K C -1.178 175.527 176.600 0.174 0.000 0.941 19 K CA -0.932 55.395 56.287 0.068 0.000 0.825 19 K CB 1.425 33.895 32.500 -0.050 0.000 1.119 19 K HN 0.799 nan 8.250 nan 0.000 0.430 20 D N -0.026 120.416 120.400 0.069 0.000 2.478 20 D HA -0.003 4.637 4.640 0.000 0.000 0.274 20 D C 1.012 177.342 176.300 0.050 0.000 1.234 20 D CA -0.390 53.698 54.000 0.146 0.000 1.069 20 D CB -0.020 40.865 40.800 0.142 0.000 1.113 20 D HN 0.563 nan 8.370 nan 0.000 0.571 21 T N -2.060 112.531 114.554 0.060 0.000 2.759 21 T HA -0.197 4.153 4.350 0.000 0.000 0.269 21 T C 1.188 175.847 174.700 -0.069 0.000 1.042 21 T CA 1.465 63.571 62.100 0.010 0.000 1.140 21 T CB -0.616 68.273 68.868 0.036 0.000 0.864 21 T HN 0.615 nan 8.240 nan 0.000 0.455 22 E N 1.312 121.434 120.200 -0.130 0.000 2.502 22 E HA 0.354 4.704 4.350 0.000 0.000 0.194 22 E C 1.544 177.818 176.600 -0.544 0.000 1.062 22 E CA 0.153 56.367 56.400 -0.310 0.000 0.867 22 E CB -0.303 29.209 29.700 -0.313 0.000 0.888 22 E HN 0.660 nan 8.360 nan 0.000 0.510 23 G N 0.776 109.334 108.800 -0.404 0.000 2.157 23 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 23 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 23 G C -0.223 174.390 174.900 -0.479 0.000 0.982 23 G CA -0.365 44.495 45.100 -0.400 0.000 0.650 23 G HN 0.334 nan 8.290 nan 0.000 0.527 24 Y N -0.213 119.983 120.300 -0.173 0.000 2.309 24 Y HA 0.497 5.047 4.550 -0.000 0.000 0.327 24 Y C 1.115 176.885 175.900 -0.217 0.000 1.172 24 Y CA -1.044 56.934 58.100 -0.203 0.000 1.280 24 Y CB 0.581 38.971 38.460 -0.116 0.000 1.234 24 Y HN 0.199 nan 8.280 nan 0.000 0.512 25 Y N 2.147 122.508 120.300 0.101 0.000 2.544 25 Y HA 0.111 4.661 4.550 -0.000 0.000 0.330 25 Y C 0.523 176.329 175.900 -0.157 0.000 1.136 25 Y CA 0.280 58.355 58.100 -0.040 0.000 1.417 25 Y CB 0.481 38.932 38.460 -0.014 0.000 1.229 25 Y HN 0.565 nan 8.280 nan 0.000 0.532 26 T N 4.645 119.075 114.554 -0.207 0.000 2.812 26 T HA 0.684 5.034 4.350 0.000 0.000 0.294 26 T C -1.256 173.094 174.700 -0.582 0.000 1.159 26 T CA -0.764 61.060 62.100 -0.460 0.000 1.008 26 T CB 2.180 70.626 68.868 -0.703 0.000 1.289 26 T HN 0.555 nan 8.240 nan 0.000 0.514 27 I N -0.791 119.630 120.570 -0.249 0.000 3.066 27 I HA 0.527 4.697 4.170 0.000 0.000 0.307 27 I C 0.517 176.814 176.117 0.300 0.000 1.366 27 I CA 0.301 61.653 61.300 0.087 0.000 0.972 27 I CB 1.500 39.571 38.000 0.118 0.000 1.307 27 I HN 0.932 nan 8.210 nan 0.000 0.470 28 G N 4.503 113.501 108.800 0.330 0.000 2.561 28 G HA2 -0.286 3.674 3.960 0.000 0.000 0.289 28 G HA3 -0.286 3.674 3.960 0.000 0.000 0.289 28 G C -0.056 174.971 174.900 0.210 0.000 1.169 28 G CA 0.395 45.629 45.100 0.224 0.000 0.980 28 G HN 0.739 nan 8.290 nan 0.000 0.550 29 I N 2.815 123.459 120.570 0.125 0.000 2.373 29 I HA 0.464 4.634 4.170 0.000 0.000 0.287 29 I C 1.423 177.677 176.117 0.228 0.000 1.124 29 I CA 0.726 62.007 61.300 -0.031 0.000 1.273 29 I CB 0.055 37.706 38.000 -0.582 0.000 1.578 29 I HN 1.740 nan 8.210 nan 0.000 0.572 30 G N 2.540 111.556 108.800 0.358 0.000 2.221 30 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 30 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 30 G C 0.130 175.215 174.900 0.309 0.000 1.041 30 G CA 0.047 45.401 45.100 0.423 0.000 0.807 30 G HN 0.767 nan 8.290 nan 0.000 0.502 31 H N -0.344 118.831 119.070 0.174 0.000 2.911 31 H HA 0.519 5.075 4.556 0.000 0.000 0.273 31 H C 0.661 175.976 175.328 -0.021 0.000 1.157 31 H CA -0.808 55.284 56.048 0.073 0.000 1.402 31 H CB 0.416 30.237 29.762 0.099 0.000 1.463 31 H HN 0.422 nan 8.280 nan 0.000 0.475 32 L N 5.656 126.509 121.223 -0.617 0.000 2.462 32 L HA 0.075 4.415 4.340 0.000 0.000 0.272 32 L C -0.030 176.476 176.870 -0.607 0.000 1.166 32 L CA 0.340 54.898 54.840 -0.470 0.000 0.880 32 L CB 0.322 42.178 42.059 -0.338 0.000 1.142 32 L HN 0.867 nan 8.230 nan 0.000 0.473 33 L N 3.281 124.343 121.223 -0.268 0.000 2.127 33 L HA 0.185 4.525 4.340 0.000 0.000 0.203 33 L C 0.973 177.795 176.870 -0.080 0.000 1.080 33 L CA 1.055 55.833 54.840 -0.104 0.000 0.768 33 L CB -0.258 41.817 42.059 0.026 0.000 0.924 33 L HN 0.848 nan 8.230 nan 0.000 0.444 34 T N -2.275 112.227 114.554 -0.086 0.000 2.775 34 T HA 0.190 4.540 4.350 0.000 0.000 0.320 34 T C -0.503 174.101 174.700 -0.161 0.000 1.597 34 T CA -0.686 61.360 62.100 -0.090 0.000 1.022 34 T CB 1.403 70.269 68.868 -0.002 0.000 1.485 34 T HN -0.031 nan 8.240 nan 0.000 0.494 35 K N 0.993 121.266 120.400 -0.211 0.000 2.374 35 K HA 0.224 4.544 4.320 0.000 0.000 0.196 35 K C 0.777 177.356 176.600 -0.036 0.000 1.023 35 K CA -0.066 56.027 56.287 -0.324 0.000 1.103 35 K CB 0.398 32.658 32.500 -0.400 0.000 0.848 35 K HN 0.496 nan 8.250 nan 0.000 0.528 36 S N 1.789 117.502 115.700 0.022 0.000 2.549 36 S HA 0.136 4.606 4.470 0.000 0.000 0.279 36 S C -1.947 172.746 174.600 0.156 0.000 1.321 36 S CA -1.318 56.930 58.200 0.080 0.000 1.054 36 S CB 0.755 63.996 63.200 0.068 0.000 0.899 36 S HN -0.072 nan 8.310 nan 0.000 0.497 37 P HA 0.098 nan 4.420 nan 0.000 0.249 37 P C -0.112 177.332 177.300 0.240 0.000 1.241 37 P CA 0.190 63.368 63.100 0.130 0.000 0.781 37 P CB -0.112 31.627 31.700 0.065 0.000 1.088 38 S N 0.374 116.213 115.700 0.230 0.000 2.452 38 S HA 0.187 4.657 4.470 0.000 0.000 0.284 38 S C 1.007 175.701 174.600 0.157 0.000 1.171 38 S CA -0.711 57.606 58.200 0.195 0.000 1.064 38 S CB 0.341 63.598 63.200 0.095 0.000 0.967 38 S HN -0.104 nan 8.310 nan 0.000 0.484 39 L N 5.948 127.198 121.223 0.045 0.000 2.083 39 L HA -0.079 4.261 4.340 0.000 0.000 0.209 39 L C 2.007 178.728 176.870 -0.248 0.000 1.083 39 L CA 1.969 56.546 54.840 -0.439 0.000 0.752 39 L CB -0.912 40.904 42.059 -0.404 0.000 0.899 39 L HN 0.835 nan 8.230 nan 0.000 0.433 40 N N 0.730 119.369 118.700 -0.102 0.000 2.084 40 N HA -0.209 4.531 4.740 0.000 0.000 0.190 40 N C 1.889 177.368 175.510 -0.052 0.000 1.030 40 N CA 1.648 54.659 53.050 -0.065 0.000 0.849 40 N CB -0.903 37.569 38.487 -0.025 0.000 1.012 40 N HN 0.482 nan 8.380 nan 0.000 0.423 41 A N 1.505 124.312 122.820 -0.021 0.000 1.917 41 A HA -0.019 4.301 4.320 0.000 0.000 0.219 41 A C 2.527 180.099 177.584 -0.020 0.000 1.182 41 A CA 2.296 54.330 52.037 -0.004 0.000 0.633 41 A CB -0.962 18.056 19.000 0.031 0.000 0.819 41 A HN 0.430 nan 8.150 nan 0.000 0.448 42 A N -0.162 122.623 122.820 -0.058 0.000 1.877 42 A HA -0.180 4.140 4.320 0.000 0.000 0.216 42 A C 2.088 179.627 177.584 -0.076 0.000 1.186 42 A CA 1.951 53.942 52.037 -0.076 0.000 0.620 42 A CB -0.464 18.413 19.000 -0.205 0.000 0.822 42 A HN 0.562 nan 8.150 nan 0.000 0.443 43 K N -0.196 120.140 120.400 -0.107 0.000 2.063 43 K HA -0.083 4.237 4.320 0.000 0.000 0.208 43 K C 2.359 178.937 176.600 -0.035 0.000 1.048 43 K CA 1.521 57.766 56.287 -0.071 0.000 0.928 43 K CB -0.266 32.189 32.500 -0.076 0.000 0.713 43 K HN 0.363 nan 8.250 nan 0.000 0.442 44 S N 0.734 116.415 115.700 -0.031 0.000 2.368 44 S HA -0.119 4.351 4.470 0.000 0.000 0.225 44 S C 1.759 176.356 174.600 -0.004 0.000 1.030 44 S CA 1.127 59.318 58.200 -0.015 0.000 0.999 44 S CB -0.129 63.064 63.200 -0.011 0.000 0.844 44 S HN 0.239 nan 8.310 nan 0.000 0.459 45 E N 0.930 121.130 120.200 0.000 0.000 2.106 45 E HA -0.066 4.284 4.350 0.000 0.000 0.192 45 E C 2.043 178.660 176.600 0.030 0.000 0.984 45 E CA 0.470 56.880 56.400 0.017 0.000 0.806 45 E CB -0.501 29.213 29.700 0.023 0.000 0.750 45 E HN 0.372 nan 8.360 nan 0.000 0.458 46 L N 1.700 122.936 121.223 0.021 0.000 2.017 46 L HA -0.162 4.178 4.340 0.000 0.000 0.208 46 L C 1.449 178.324 176.870 0.009 0.000 1.073 46 L CA 1.965 56.820 54.840 0.025 0.000 0.745 46 L CB -0.546 41.521 42.059 0.014 0.000 0.894 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.372 120.029 120.400 0.001 0.000 2.178 47 D HA -0.204 4.436 4.640 0.000 0.000 0.201 47 D C 2.102 178.401 176.300 -0.001 0.000 0.980 47 D CA 1.092 55.091 54.000 -0.001 0.000 0.842 47 D CB -0.116 40.681 40.800 -0.004 0.000 0.948 47 D HN 0.414 nan 8.370 nan 0.000 0.472 48 K N 0.439 120.840 120.400 0.003 0.000 2.103 48 K HA 0.008 4.328 4.320 0.000 0.000 0.204 48 K C 1.829 178.430 176.600 0.002 0.000 1.052 48 K CA 0.948 57.237 56.287 0.004 0.000 0.945 48 K CB 0.103 32.607 32.500 0.007 0.000 0.722 48 K HN 0.031 nan 8.250 nan 0.000 0.443 49 A N 0.955 123.777 122.820 0.004 0.000 2.016 49 A HA 0.001 4.321 4.320 0.000 0.000 0.217 49 A C 1.841 179.406 177.584 -0.031 0.000 1.162 49 A CA 0.622 52.651 52.037 -0.014 0.000 0.662 49 A CB -0.082 18.907 19.000 -0.017 0.000 0.812 49 A HN 0.222 nan 8.150 nan 0.000 0.450 50 I N -0.983 119.574 120.570 -0.021 0.000 2.852 50 I HA 0.088 4.258 4.170 0.000 0.000 0.264 50 I C 1.670 177.781 176.117 -0.010 0.000 1.179 50 I CA 1.332 62.620 61.300 -0.019 0.000 1.480 50 I CB -1.456 36.536 38.000 -0.013 0.000 1.111 50 I HN 0.470 nan 8.210 nan 0.000 0.441 51 G N 2.777 111.573 108.800 -0.007 0.000 2.272 51 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 51 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 51 G C 0.283 175.181 174.900 -0.003 0.000 1.067 51 G CA 0.617 45.714 45.100 -0.004 0.000 0.902 51 G HN 0.510 nan 8.290 nan 0.000 0.500 52 R N -1.119 119.380 120.500 -0.002 0.000 2.734 52 R HA 0.469 4.809 4.340 0.000 0.000 0.271 52 R C -0.684 175.615 176.300 -0.002 0.000 1.021 52 R CA -0.745 55.354 56.100 -0.001 0.000 0.893 52 R CB 0.626 30.926 30.300 -0.000 0.000 1.244 52 R HN 0.160 nan 8.270 nan 0.000 0.464 53 N N 1.099 119.798 118.700 -0.001 0.000 2.605 53 N HA -0.000 4.740 4.740 0.000 0.000 0.258 53 N C 0.596 176.105 175.510 -0.001 0.000 1.156 53 N CA 0.276 53.325 53.050 -0.002 0.000 1.008 53 N CB 1.179 39.665 38.487 -0.002 0.000 1.354 53 N HN 0.652 nan 8.380 nan 0.000 0.509 54 T N 0.996 115.550 114.554 -0.001 0.000 2.896 54 T HA -0.005 4.345 4.350 0.000 0.000 0.263 54 T C 0.715 175.416 174.700 0.001 0.000 1.050 54 T CA 0.849 62.950 62.100 0.002 0.000 1.140 54 T CB -0.463 68.408 68.868 0.004 0.000 0.877 54 T HN 0.640 nan 8.240 nan 0.000 0.457 55 N N 0.148 118.845 118.700 -0.004 0.000 2.818 55 N HA -0.133 4.607 4.740 0.000 0.000 0.250 55 N C 0.775 176.281 175.510 -0.006 0.000 1.108 55 N CA 0.870 53.917 53.050 -0.006 0.000 0.745 55 N CB -1.456 37.030 38.487 -0.002 0.000 1.104 55 N HN 0.967 nan 8.380 nan 0.000 0.557 56 G N -2.452 106.344 108.800 -0.007 0.000 2.184 56 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 56 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 56 G C -0.067 174.843 174.900 0.018 0.000 0.975 56 G CA 0.401 45.498 45.100 -0.005 0.000 0.642 56 G HN 0.619 nan 8.290 nan 0.000 0.536 57 V N 1.999 121.924 119.914 0.019 0.000 2.638 57 V HA 0.777 4.897 4.120 0.000 0.000 0.306 57 V C 0.501 176.611 176.094 0.026 0.000 1.052 57 V CA -0.467 61.850 62.300 0.029 0.000 0.885 57 V CB 1.885 33.722 31.823 0.023 0.000 0.999 57 V HN 0.694 nan 8.190 nan 0.000 0.424 58 I N 1.034 121.625 120.570 0.035 0.000 3.170 58 I HA 0.908 5.078 4.170 0.000 0.000 0.312 58 I C 0.208 176.343 176.117 0.030 0.000 1.085 58 I CA -0.607 60.711 61.300 0.030 0.000 0.999 58 I CB 2.539 40.560 38.000 0.035 0.000 1.233 58 I HN 0.660 nan 8.210 nan 0.000 0.467 59 T N -1.415 113.154 114.554 0.026 0.000 2.923 59 T HA 0.294 4.644 4.350 0.000 0.000 0.281 59 T C 0.850 175.568 174.700 0.030 0.000 0.995 59 T CA -0.629 61.485 62.100 0.024 0.000 0.985 59 T CB 1.831 70.710 68.868 0.018 0.000 1.114 59 T HN 0.868 nan 8.240 nan 0.000 0.548 60 K N 0.255 120.671 120.400 0.027 0.000 2.032 60 K HA -0.189 4.131 4.320 0.000 0.000 0.209 60 K C 1.311 177.936 176.600 0.042 0.000 1.048 60 K CA 2.165 58.471 56.287 0.031 0.000 0.927 60 K CB -0.687 31.826 32.500 0.022 0.000 0.712 60 K HN 0.629 nan 8.250 nan 0.000 0.441 61 D N 1.017 121.437 120.400 0.034 0.000 2.149 61 D HA -0.150 4.490 4.640 0.000 0.000 0.198 61 D C 1.864 178.191 176.300 0.044 0.000 0.990 61 D CA 1.208 55.230 54.000 0.037 0.000 0.839 61 D CB -0.140 40.673 40.800 0.023 0.000 0.948 61 D HN 0.436 nan 8.370 nan 0.000 0.460 62 E N 0.485 120.706 120.200 0.036 0.000 2.051 62 E HA -0.144 4.206 4.350 0.000 0.000 0.192 62 E C 2.135 178.763 176.600 0.047 0.000 0.991 62 E CA 1.055 57.473 56.400 0.030 0.000 0.799 62 E CB -0.099 29.613 29.700 0.020 0.000 0.748 62 E HN 0.220 nan 8.360 nan 0.000 0.449 63 A N 1.445 124.303 122.820 0.063 0.000 1.908 63 A HA -0.260 4.060 4.320 0.000 0.000 0.218 63 A C 1.905 179.587 177.584 0.163 0.000 1.181 63 A CA 1.670 53.764 52.037 0.093 0.000 0.627 63 A CB -0.443 18.603 19.000 0.077 0.000 0.818 63 A HN 0.182 nan 8.150 nan 0.000 0.445 64 E N -0.526 119.773 120.200 0.165 0.000 2.152 64 E HA -0.157 4.193 4.350 0.000 0.000 0.192 64 E C 2.080 178.822 176.600 0.236 0.000 0.983 64 E CA 1.021 57.580 56.400 0.264 0.000 0.818 64 E CB -0.060 29.751 29.700 0.186 0.000 0.758 64 E HN 0.587 nan 8.360 nan 0.000 0.467 65 K N 1.389 121.870 120.400 0.135 0.000 2.097 65 K HA -0.126 4.194 4.320 0.000 0.000 0.205 65 K C 1.988 178.650 176.600 0.103 0.000 1.050 65 K CA 0.904 57.246 56.287 0.092 0.000 0.938 65 K CB -0.080 32.446 32.500 0.043 0.000 0.718 65 K HN 0.179 nan 8.250 nan 0.000 0.442 66 L N 0.177 121.456 121.223 0.092 0.000 2.056 66 L HA -0.117 4.223 4.340 0.000 0.000 0.207 66 L C 2.563 179.585 176.870 0.252 0.000 1.078 66 L CA 1.242 56.106 54.840 0.040 0.000 0.749 66 L CB -0.493 41.484 42.059 -0.136 0.000 0.901 66 L HN 0.160 nan 8.230 nan 0.000 0.433 67 F N 1.196 121.245 119.950 0.166 0.000 2.095 67 F HA -0.321 4.205 4.527 -0.000 0.000 0.298 67 F C 2.220 178.203 175.800 0.306 0.000 1.104 67 F CA 1.908 60.074 58.000 0.277 0.000 1.232 67 F CB -0.082 39.066 39.000 0.245 0.000 0.987 67 F HN 0.154 nan 8.300 nan 0.000 0.475 68 N N -0.134 118.693 118.700 0.211 0.000 2.104 68 N HA -0.251 4.490 4.740 0.000 0.000 0.190 68 N C 1.676 177.258 175.510 0.120 0.000 1.024 68 N CA 1.649 54.790 53.050 0.152 0.000 0.853 68 N CB -0.216 38.335 38.487 0.107 0.000 1.008 68 N HN 0.439 nan 8.380 nan 0.000 0.424 69 Q N 0.237 120.107 119.800 0.118 0.000 2.084 69 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 69 Q C 1.050 177.111 176.000 0.101 0.000 0.978 69 Q CA 1.261 57.117 55.803 0.089 0.000 0.844 69 Q CB 0.095 28.876 28.738 0.072 0.000 0.898 69 Q HN 0.398 nan 8.270 nan 0.000 0.426 70 D N -0.473 120.031 120.400 0.173 0.000 2.144 70 D HA -0.104 4.536 4.640 0.000 0.000 0.200 70 D C 1.886 178.310 176.300 0.206 0.000 0.978 70 D CA 0.771 54.874 54.000 0.173 0.000 0.833 70 D CB -0.076 40.900 40.800 0.293 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.962 120.967 119.914 0.153 0.000 2.358 71 V HA -0.225 3.895 4.120 0.000 0.000 0.246 71 V C 2.088 178.170 176.094 -0.019 0.000 1.047 71 V CA 1.808 64.087 62.300 -0.035 0.000 1.035 71 V CB -0.442 30.983 31.823 -0.664 0.000 0.658 71 V HN 0.119 nan 8.190 nan 0.000 0.452 72 D N 0.348 120.756 120.400 0.013 0.000 2.123 72 D HA -0.181 4.459 4.640 0.000 0.000 0.196 72 D C 2.101 178.405 176.300 0.007 0.000 0.992 72 D CA 1.571 55.583 54.000 0.021 0.000 0.833 72 D CB -0.125 40.699 40.800 0.041 0.000 0.954 72 D HN 0.381 nan 8.370 nan 0.000 0.455 73 A N 0.348 123.177 122.820 0.015 0.000 1.902 73 A HA 0.044 4.364 4.320 0.000 0.000 0.217 73 A C 2.371 179.947 177.584 -0.013 0.000 1.181 73 A CA 2.056 54.090 52.037 -0.005 0.000 0.623 73 A CB -1.057 17.935 19.000 -0.013 0.000 0.818 73 A HN 0.348 nan 8.150 nan 0.000 0.443 74 A N -0.715 122.114 122.820 0.015 0.000 1.930 74 A HA 0.065 4.385 4.320 0.000 0.000 0.217 74 A C 2.208 179.785 177.584 -0.012 0.000 1.175 74 A CA 1.601 53.656 52.037 0.030 0.000 0.627 74 A CB -0.774 18.316 19.000 0.149 0.000 0.815 74 A HN 0.344 nan 8.150 nan 0.000 0.443 75 V N 0.042 119.937 119.914 -0.032 0.000 2.295 75 V HA -0.264 3.856 4.120 0.000 0.000 0.246 75 V C 2.644 178.668 176.094 -0.116 0.000 1.049 75 V CA 2.240 64.487 62.300 -0.088 0.000 1.024 75 V CB -0.769 31.013 31.823 -0.069 0.000 0.648 75 V HN 0.536 nan 8.190 nan 0.000 0.447 76 R N 0.060 120.518 120.500 -0.070 0.000 2.081 76 R HA -0.140 4.200 4.340 0.000 0.000 0.235 76 R C 2.444 178.703 176.300 -0.068 0.000 1.131 76 R CA 1.481 57.541 56.100 -0.065 0.000 0.960 76 R CB -0.645 29.631 30.300 -0.039 0.000 0.856 76 R HN 0.538 nan 8.270 nan 0.000 0.436 77 A N 1.029 123.816 122.820 -0.054 0.000 1.908 77 A HA -0.166 4.154 4.320 0.000 0.000 0.218 77 A C 2.386 179.937 177.584 -0.054 0.000 1.181 77 A CA 1.989 54.000 52.037 -0.044 0.000 0.627 77 A CB -0.764 nan 19.000 nan 0.000 0.818 77 A HN 0.280 nan 8.150 nan 0.000 0.445 78 V N -2.478 117.385 119.914 -0.085 0.000 2.548 78 V HA -0.078 4.042 4.120 0.000 0.000 0.249 78 V C 2.181 178.178 176.094 -0.163 0.000 1.055 78 V CA 1.786 64.023 62.300 -0.105 0.000 1.065 78 V CB -0.808 30.932 31.823 -0.138 0.000 0.681 78 V HN 0.421 nan 8.190 nan 0.000 0.462 79 L N -0.600 120.494 121.223 -0.215 0.000 2.341 79 L HA 0.145 4.485 4.340 0.000 0.000 0.214 79 L C 2.837 179.654 176.870 -0.088 0.000 1.115 79 L CA 1.070 55.795 54.840 -0.193 0.000 0.820 79 L CB -0.254 41.672 42.059 -0.221 0.000 0.944 79 L HN 0.231 nan 8.230 nan 0.000 0.452 80 R N -0.948 119.511 120.500 -0.068 0.000 2.308 80 R HA 0.073 4.413 4.340 0.000 0.000 0.202 80 R C 0.759 177.044 176.300 -0.024 0.000 0.898 80 R CA -0.194 55.883 56.100 -0.039 0.000 1.046 80 R CB 0.132 30.411 30.300 -0.035 0.000 1.026 80 R HN 0.172 nan 8.270 nan 0.000 0.512 81 N N 1.117 119.804 118.700 -0.022 0.000 2.442 81 N HA 0.025 4.765 4.740 0.000 0.000 0.265 81 N C 0.683 176.194 175.510 0.001 0.000 1.138 81 N CA 0.144 53.189 53.050 -0.008 0.000 0.956 81 N CB 1.507 39.992 38.487 -0.003 0.000 1.067 81 N HN 0.089 nan 8.380 nan 0.000 0.474 82 A N 4.956 127.776 122.820 0.001 0.000 1.948 82 A HA -0.178 4.142 4.320 0.000 0.000 0.220 82 A C 1.984 179.574 177.584 0.011 0.000 1.177 82 A CA 1.336 53.376 52.037 0.005 0.000 0.636 82 A CB -0.103 18.898 19.000 0.001 0.000 0.815 82 A HN 0.629 nan 8.150 nan 0.000 0.449 83 K N -0.260 120.147 120.400 0.011 0.000 2.044 83 K HA 0.144 4.464 4.320 0.000 0.000 0.204 83 K C 1.867 178.485 176.600 0.031 0.000 1.049 83 K CA 0.990 57.286 56.287 0.015 0.000 0.945 83 K CB -0.746 31.762 32.500 0.013 0.000 0.724 83 K HN 0.540 nan 8.250 nan 0.000 0.440 84 L N 0.868 122.115 121.223 0.039 0.000 2.056 84 L HA -0.089 4.251 4.340 0.000 0.000 0.207 84 L C 2.542 179.468 176.870 0.093 0.000 1.078 84 L CA 1.096 55.976 54.840 0.067 0.000 0.749 84 L CB -0.415 41.680 42.059 0.061 0.000 0.901 84 L HN 0.191 nan 8.230 nan 0.000 0.433 85 K N 0.440 120.878 120.400 0.063 0.000 2.034 85 K HA -0.203 4.117 4.320 0.000 0.000 0.214 85 K C -0.427 176.245 176.600 0.119 0.000 1.051 85 K CA 1.958 58.293 56.287 0.080 0.000 0.931 85 K CB -0.978 31.543 32.500 0.035 0.000 0.715 85 K HN 0.208 nan 8.250 nan 0.000 0.446 86 P HA -0.111 nan 4.420 nan 0.000 0.216 86 P C 1.594 178.945 177.300 0.085 0.000 1.150 86 P CA 1.028 64.171 63.100 0.071 0.000 0.837 86 P CB -0.051 31.673 31.700 0.040 0.000 0.786 87 V N -1.135 118.835 119.914 0.093 0.000 2.307 87 V HA -0.248 3.872 4.120 0.000 0.000 0.245 87 V C 2.502 178.672 176.094 0.127 0.000 1.045 87 V CA 1.591 63.947 62.300 0.092 0.000 1.024 87 V CB -1.551 30.321 31.823 0.082 0.000 0.651 87 V HN -0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.946 120.300 0.055 0.000 2.081 88 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 88 Y C 2.444 178.380 175.900 0.060 0.000 1.163 88 Y CA 2.252 60.389 58.100 0.062 0.000 1.135 88 Y CB -0.358 38.131 38.460 0.048 0.000 0.970 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.634 119.900 120.400 0.223 0.000 2.158 89 D HA -0.203 4.437 4.640 0.000 0.000 0.197 89 D C 2.389 178.714 176.300 0.042 0.000 0.995 89 D CA 1.833 55.912 54.000 0.131 0.000 0.846 89 D CB -0.565 40.308 40.800 0.122 0.000 0.941 89 D HN 0.482 nan 8.370 nan 0.000 0.456 90 S N -0.633 115.095 115.700 0.047 0.000 2.522 90 S HA 0.013 4.483 4.470 0.000 0.000 0.227 90 S C 0.978 175.613 174.600 0.057 0.000 0.986 90 S CA -0.157 58.072 58.200 0.047 0.000 0.929 90 S CB -0.163 63.068 63.200 0.052 0.000 0.769 90 S HN 0.097 nan 8.310 nan 0.000 0.529 91 L N 2.886 124.109 121.223 0.001 0.000 2.421 91 L HA 0.376 4.716 4.340 0.000 0.000 0.263 91 L C 0.553 177.377 176.870 -0.076 0.000 1.122 91 L CA -0.939 53.901 54.840 -0.000 0.000 0.804 91 L CB 0.537 42.558 42.059 -0.063 0.000 1.150 91 L HN 0.396 nan 8.230 nan 0.000 0.457 92 D N 1.188 121.554 120.400 -0.056 0.000 2.377 92 D HA 0.081 4.721 4.640 0.000 0.000 0.245 92 D C 0.779 176.991 176.300 -0.147 0.000 1.196 92 D CA -0.183 53.766 54.000 -0.086 0.000 0.962 92 D CB 1.402 42.150 40.800 -0.087 0.000 1.127 92 D HN 0.570 nan 8.370 nan 0.000 0.471 93 A N 0.706 123.460 122.820 -0.110 0.000 1.978 93 A HA -0.118 4.202 4.320 0.000 0.000 0.220 93 A C 2.310 179.820 177.584 -0.124 0.000 1.170 93 A CA 1.641 53.624 52.037 -0.089 0.000 0.636 93 A CB -0.812 18.186 19.000 -0.003 0.000 0.810 93 A HN 0.450 nan 8.150 nan 0.000 0.448 94 V N -0.205 119.580 119.914 -0.215 0.000 2.283 94 V HA -0.221 3.899 4.120 0.000 0.000 0.243 94 V C 2.495 178.317 176.094 -0.454 0.000 1.039 94 V CA 2.037 64.064 62.300 -0.455 0.000 1.016 94 V CB -0.870 30.574 31.823 -0.632 0.000 0.650 94 V HN 0.512 nan 8.190 nan 0.000 0.449 95 R N -0.224 120.083 120.500 -0.321 0.000 2.193 95 R HA -0.085 4.255 4.340 0.000 0.000 0.229 95 R C 2.503 178.767 176.300 -0.060 0.000 1.110 95 R CA 1.020 57.020 56.100 -0.167 0.000 0.988 95 R CB -0.313 29.954 30.300 -0.054 0.000 0.871 95 R HN 0.471 nan 8.270 nan 0.000 0.458 96 R N 0.359 120.764 120.500 -0.158 0.000 2.081 96 R HA -0.084 4.256 4.340 0.000 0.000 0.235 96 R C 2.328 178.644 176.300 0.026 0.000 1.131 96 R CA 1.446 57.440 56.100 -0.175 0.000 0.960 96 R CB -0.281 29.730 30.300 -0.481 0.000 0.856 96 R HN 0.197 nan 8.270 nan 0.000 0.436 97 A N 1.039 123.830 122.820 -0.048 0.000 1.902 97 A HA -0.139 4.181 4.320 0.000 0.000 0.217 97 A C 2.352 179.879 177.584 -0.095 0.000 1.181 97 A CA 1.690 53.717 52.037 -0.016 0.000 0.623 97 A CB -0.757 18.268 19.000 0.042 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.443 98 A N -0.447 122.219 122.820 -0.256 0.000 1.873 98 A HA -0.150 4.170 4.320 0.000 0.000 0.218 98 A C 2.162 179.661 177.584 -0.142 0.000 1.193 98 A CA 1.942 53.736 52.037 -0.406 0.000 0.629 98 A CB -0.753 17.639 19.000 -1.012 0.000 0.826 98 A HN 0.652 nan 8.150 nan 0.000 0.447 99 L N -0.110 121.180 121.223 0.111 0.000 2.046 99 L HA -0.133 4.207 4.340 0.000 0.000 0.208 99 L C 2.316 179.267 176.870 0.136 0.000 1.077 99 L CA 1.802 56.784 54.840 0.235 0.000 0.747 99 L CB -0.390 41.855 42.059 0.311 0.000 0.896 99 L HN 0.474 nan 8.230 nan 0.000 0.432 100 I N -0.576 120.075 120.570 0.135 0.000 2.226 100 I HA -0.301 3.869 4.170 0.000 0.000 0.245 100 I C 2.365 178.528 176.117 0.077 0.000 1.100 100 I CA 1.299 62.659 61.300 0.099 0.000 1.374 100 I CB -0.656 37.394 38.000 0.083 0.000 1.057 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.608 120.322 118.700 0.024 0.000 2.061 101 N HA -0.222 4.518 4.740 0.000 0.000 0.193 101 N C 1.946 177.511 175.510 0.092 0.000 1.030 101 N CA 1.928 54.991 53.050 0.022 0.000 0.856 101 N CB -0.144 38.321 38.487 -0.037 0.000 1.023 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 M N -0.030 119.579 119.600 0.016 0.000 2.117 102 M HA -0.132 4.348 4.480 0.000 0.000 0.262 102 M C 2.237 178.543 176.300 0.011 0.000 1.065 102 M CA 1.082 56.341 55.300 -0.068 0.000 1.114 102 M CB -0.245 32.206 32.600 -0.249 0.000 1.361 102 M HN -0.037 nan 8.290 nan 0.000 0.408 103 V N -0.028 119.919 119.914 0.055 0.000 2.407 103 V HA -0.265 3.855 4.120 0.000 0.000 0.248 103 V C 2.122 178.274 176.094 0.097 0.000 1.055 103 V CA 1.809 64.147 62.300 0.062 0.000 1.049 103 V CB -0.800 31.057 31.823 0.056 0.000 0.662 103 V HN 0.358 nan 8.190 nan 0.000 0.455 104 F N 0.644 120.598 119.950 0.006 0.000 2.095 104 F HA -0.248 4.279 4.527 0.000 0.000 0.298 104 F C 2.608 178.441 175.800 0.054 0.000 1.104 104 F CA 2.417 60.435 58.000 0.030 0.000 1.232 104 F CB -0.234 38.793 39.000 0.045 0.000 0.987 104 F HN 0.105 nan 8.300 nan 0.000 0.475 105 Q N 0.036 120.058 119.800 0.370 0.000 2.046 105 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 105 Q C 1.811 177.893 176.000 0.138 0.000 0.975 105 Q CA 2.072 58.048 55.803 0.288 0.000 0.836 105 Q CB -0.079 28.845 28.738 0.311 0.000 0.896 105 Q HN 0.634 nan 8.270 nan 0.000 0.428 106 M N -2.672 116.977 119.600 0.080 0.000 2.340 106 M HA 0.402 4.882 4.480 0.000 0.000 0.345 106 M C 0.183 176.496 176.300 0.023 0.000 1.008 106 M CA 0.405 55.740 55.300 0.059 0.000 0.987 106 M CB 1.579 34.219 32.600 0.067 0.000 1.598 106 M HN 0.111 nan 8.290 nan 0.000 0.569 107 G N 2.608 111.408 108.800 -0.000 0.000 2.716 107 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 107 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 107 G C 0.151 175.054 174.900 0.004 0.000 1.337 107 G CA 0.077 45.167 45.100 -0.017 0.000 0.829 107 G HN 0.739 nan 8.290 nan 0.000 0.599 108 E N -0.222 119.976 120.200 -0.003 0.000 2.153 108 E HA -0.155 4.195 4.350 0.000 0.000 0.194 108 E C 2.070 178.681 176.600 0.019 0.000 0.988 108 E CA 1.933 58.339 56.400 0.010 0.000 0.811 108 E CB -0.346 29.353 29.700 -0.001 0.000 0.746 108 E HN 0.512 nan 8.360 nan 0.000 0.466 109 T N 0.654 115.211 114.554 0.006 0.000 2.777 109 T HA -0.051 4.299 4.350 0.000 0.000 0.266 109 T C 1.788 176.495 174.700 0.011 0.000 1.040 109 T CA 1.470 63.572 62.100 0.004 0.000 1.141 109 T CB -0.579 68.285 68.868 -0.007 0.000 0.868 109 T HN 0.498 nan 8.240 nan 0.000 0.444 110 G N 1.122 109.933 108.800 0.017 0.000 2.446 110 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 110 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 110 G C 1.698 176.647 174.900 0.082 0.000 1.168 110 G CA 1.094 46.206 45.100 0.020 0.000 0.771 110 G HN 0.442 nan 8.290 nan 0.000 0.551 111 V N 1.672 121.662 119.914 0.128 0.000 2.332 111 V HA -0.148 3.972 4.120 0.000 0.000 0.248 111 V C 3.318 179.563 176.094 0.251 0.000 1.055 111 V CA 1.982 64.425 62.300 0.238 0.000 1.038 111 V CB -0.977 30.909 31.823 0.105 0.000 0.651 111 V HN 0.479 nan 8.190 nan 0.000 0.450 112 A N 0.690 123.581 122.820 0.117 0.000 2.019 112 A HA -0.062 4.258 4.320 0.000 0.000 0.219 112 A C 2.361 179.978 177.584 0.055 0.000 1.164 112 A CA 1.656 53.739 52.037 0.077 0.000 0.644 112 A CB -1.051 17.970 19.000 0.035 0.000 0.805 112 A HN 0.554 nan 8.150 nan 0.000 0.449 113 G N -1.319 107.492 108.800 0.019 0.000 2.470 113 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 113 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 113 G C 0.610 175.445 174.900 -0.109 0.000 1.121 113 G CA 0.283 45.336 45.100 -0.080 0.000 0.766 113 G HN 0.449 nan 8.290 nan 0.000 0.553 114 F N 2.167 122.123 119.950 0.010 0.000 2.727 114 F HA 0.192 4.719 4.527 0.000 0.000 0.349 114 F C 2.091 177.819 175.800 -0.121 0.000 1.172 114 F CA -0.143 57.852 58.000 -0.008 0.000 1.355 114 F CB -0.650 38.428 39.000 0.131 0.000 1.546 114 F HN -0.076 nan 8.300 nan 0.000 0.596 115 T N 0.202 114.752 114.554 -0.007 0.000 2.527 115 T HA -0.336 4.014 4.350 0.000 0.000 0.258 115 T C 2.072 176.645 174.700 -0.212 0.000 1.175 115 T CA 2.221 64.268 62.100 -0.088 0.000 1.168 115 T CB -0.147 68.669 68.868 -0.087 0.000 0.860 115 T HN 0.398 nan 8.240 nan 0.000 0.429 116 N N 0.569 119.094 118.700 -0.292 0.000 2.106 116 N HA -0.019 4.721 4.740 0.000 0.000 0.188 116 N C 2.283 177.251 175.510 -0.903 0.000 1.029 116 N CA 1.235 53.901 53.050 -0.639 0.000 0.848 116 N CB -0.655 37.513 38.487 -0.531 0.000 1.007 116 N HN 0.311 nan 8.380 nan 0.000 0.423 117 S N 1.903 117.249 115.700 -0.589 0.000 2.374 117 S HA -0.116 4.354 4.470 0.000 0.000 0.227 117 S C 2.096 176.354 174.600 -0.569 0.000 1.037 117 S CA 1.131 58.873 58.200 -0.762 0.000 1.024 117 S CB -0.425 61.815 63.200 -1.600 0.000 0.861 117 S HN 0.540 nan 8.310 nan 0.000 0.456 118 I N -0.232 120.132 120.570 -0.343 0.000 2.439 118 I HA -0.053 4.117 4.170 0.000 0.000 0.251 118 I C 2.375 178.387 176.117 -0.174 0.000 1.139 118 I CA 1.266 62.471 61.300 -0.160 0.000 1.438 118 I CB -0.318 37.670 38.000 -0.020 0.000 1.085 118 I HN 0.073 nan 8.210 nan 0.000 0.427 119 R N 0.632 120.955 120.500 -0.295 0.000 2.070 119 R HA -0.130 4.210 4.340 0.000 0.000 0.233 119 R C 2.367 178.574 176.300 -0.154 0.000 1.137 119 R CA 2.348 58.291 56.100 -0.262 0.000 0.945 119 R CB -0.533 29.508 30.300 -0.432 0.000 0.845 119 R HN 0.493 nan 8.270 nan 0.000 0.430 120 Y N 0.199 120.405 120.300 -0.157 0.000 2.224 120 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 120 Y C 2.254 178.024 175.900 -0.217 0.000 1.146 120 Y CA 0.391 58.378 58.100 -0.189 0.000 1.182 120 Y CB -0.140 38.208 38.460 -0.187 0.000 0.983 120 Y HN 0.077 nan 8.280 nan 0.000 0.524 121 L N -0.146 121.062 121.223 -0.024 0.000 1.989 121 L HA -0.282 4.058 4.340 0.000 0.000 0.211 121 L C 2.682 179.534 176.870 -0.030 0.000 1.071 121 L CA 1.272 56.131 54.840 0.032 0.000 0.749 121 L CB -0.621 41.453 42.059 0.026 0.000 0.890 121 L HN 0.308 nan 8.230 nan 0.000 0.431 122 Q N 0.029 119.809 119.800 -0.033 0.000 2.181 122 Q HA -0.246 4.094 4.340 0.000 0.000 0.205 122 Q C 1.680 177.629 176.000 -0.085 0.000 0.980 122 Q CA 1.567 57.354 55.803 -0.027 0.000 0.862 122 Q CB -0.007 28.714 28.738 -0.029 0.000 0.905 122 Q HN 0.607 nan 8.270 nan 0.000 0.429 123 Q N -0.384 119.332 119.800 -0.140 0.000 2.220 123 Q HA 0.072 4.412 4.340 0.000 0.000 0.205 123 Q C -0.429 175.336 176.000 -0.392 0.000 0.865 123 Q CA -0.143 55.550 55.803 -0.183 0.000 0.960 123 Q CB 0.536 29.215 28.738 -0.098 0.000 1.097 123 Q HN 0.165 nan 8.270 nan 0.000 0.493 124 K N 0.137 120.120 120.400 -0.696 0.000 3.088 124 K HA -0.228 4.092 4.320 0.000 0.000 0.273 124 K C -0.514 175.231 176.600 -1.424 0.000 1.111 124 K CA 0.677 55.992 56.287 -1.620 0.000 0.803 124 K CB -1.267 30.624 32.500 -1.016 0.000 1.226 124 K HN 0.289 nan 8.250 nan 0.000 0.485 125 R N 0.563 120.618 120.500 -0.742 0.000 4.071 125 R HA 0.060 4.400 4.340 0.000 0.000 0.220 125 R C 0.783 176.944 176.300 -0.232 0.000 1.614 125 R CA -0.225 55.607 56.100 -0.446 0.000 1.505 125 R CB -0.283 29.835 30.300 -0.304 0.000 1.384 125 R HN 0.287 nan 8.270 nan 0.000 0.758 126 W N 1.043 122.352 121.300 0.014 0.000 2.301 126 W HA -0.256 4.404 4.660 0.000 0.000 0.325 126 W C 1.471 178.022 176.519 0.054 0.000 1.250 126 W CA 0.754 58.129 57.345 0.050 0.000 1.261 126 W CB -0.290 29.213 29.460 0.071 0.000 1.157 126 W HN 0.338 nan 8.180 nan 0.000 0.473 127 D N 0.127 120.654 120.400 0.212 0.000 2.144 127 D HA -0.188 4.452 4.640 0.000 0.000 0.199 127 D C 1.768 178.103 176.300 0.058 0.000 0.984 127 D CA 1.651 55.728 54.000 0.129 0.000 0.834 127 D CB -0.632 40.217 40.800 0.082 0.000 0.955 127 D HN 0.398 nan 8.370 nan 0.000 0.465 128 E N 0.829 121.001 120.200 -0.046 0.000 2.077 128 E HA -0.146 4.204 4.350 0.000 0.000 0.193 128 E C 2.113 178.723 176.600 0.018 0.000 0.989 128 E CA 0.947 57.252 56.400 -0.158 0.000 0.800 128 E CB 0.056 29.445 29.700 -0.517 0.000 0.746 128 E HN 0.178 nan 8.360 nan 0.000 0.452 129 A N 1.192 124.073 122.820 0.103 0.000 1.858 129 A HA -0.168 4.152 4.320 0.000 0.000 0.216 129 A C 2.426 180.036 177.584 0.045 0.000 1.190 129 A CA 1.950 54.018 52.037 0.053 0.000 0.617 129 A CB -1.000 18.042 19.000 0.070 0.000 0.827 129 A HN 0.395 nan 8.150 nan 0.000 0.443 130 A N -0.847 122.126 122.820 0.256 0.000 1.917 130 A HA -0.089 4.231 4.320 0.000 0.000 0.219 130 A C 2.283 180.014 177.584 0.245 0.000 1.182 130 A CA 2.006 54.259 52.037 0.360 0.000 0.633 130 A CB -1.032 18.136 19.000 0.281 0.000 0.819 130 A HN 0.461 nan 8.150 nan 0.000 0.448 131 V N 0.746 120.742 119.914 0.137 0.000 2.427 131 V HA -0.217 3.903 4.120 0.000 0.000 0.248 131 V C 2.213 178.363 176.094 0.093 0.000 1.051 131 V CA 2.052 64.401 62.300 0.081 0.000 1.048 131 V CB -0.722 31.125 31.823 0.040 0.000 0.666 131 V HN 0.603 nan 8.190 nan 0.000 0.456 132 N N -0.719 118.035 118.700 0.090 0.000 2.270 132 N HA -0.090 4.650 4.740 0.000 0.000 0.181 132 N C 1.752 177.382 175.510 0.200 0.000 1.016 132 N CA 1.139 54.244 53.050 0.093 0.000 0.870 132 N CB -0.131 38.381 38.487 0.041 0.000 0.979 132 N HN 0.366 nan 8.380 nan 0.000 0.431 133 F N 1.818 121.917 119.950 0.247 0.000 2.186 133 F HA -0.004 4.523 4.527 0.000 0.000 0.299 133 F C 2.460 178.502 175.800 0.405 0.000 1.090 133 F CA 0.369 58.568 58.000 0.332 0.000 1.307 133 F CB -0.744 38.437 39.000 0.301 0.000 1.019 133 F HN -0.013 nan 8.300 nan 0.000 0.489 134 A N -0.869 122.149 122.820 0.329 0.000 2.121 134 A HA -0.131 4.190 4.320 0.000 0.000 0.218 134 A C 1.517 179.026 177.584 -0.125 0.000 1.154 134 A CA 0.634 52.583 52.037 -0.147 0.000 0.679 134 A CB -0.602 18.161 19.000 -0.395 0.000 0.795 134 A HN 0.197 nan 8.150 nan 0.000 0.458 135 K N 1.523 121.990 120.400 0.112 0.000 2.333 135 K HA 0.272 4.592 4.320 0.000 0.000 0.241 135 K C -0.757 175.988 176.600 0.241 0.000 1.193 135 K CA 0.211 56.569 56.287 0.117 0.000 1.142 135 K CB -0.052 32.509 32.500 0.102 0.000 1.731 135 K HN 0.531 nan 8.250 nan 0.000 0.344 136 S N -0.523 115.364 115.700 0.312 0.000 2.588 136 S HA 0.332 4.802 4.470 0.000 0.000 0.269 136 S C 0.380 175.191 174.600 0.353 0.000 1.157 136 S CA -1.098 57.335 58.200 0.389 0.000 0.824 136 S CB 1.515 65.154 63.200 0.733 0.000 1.126 136 S HN 0.416 nan 8.310 nan 0.000 0.464 137 R N -0.501 120.168 120.500 0.282 0.000 2.096 137 R HA -0.020 4.320 4.340 0.000 0.000 0.235 137 R C 1.871 178.363 176.300 0.320 0.000 1.127 137 R CA 1.994 58.234 56.100 0.234 0.000 0.968 137 R CB -0.360 30.036 30.300 0.160 0.000 0.861 137 R HN 0.766 nan 8.270 nan 0.000 0.440 138 W N 0.540 121.989 121.300 0.247 0.000 2.333 138 W HA -0.301 4.359 4.660 -0.000 0.000 0.316 138 W C 1.889 178.540 176.519 0.220 0.000 1.215 138 W CA 1.496 59.001 57.345 0.266 0.000 1.278 138 W CB -0.998 28.741 29.460 0.464 0.000 1.154 138 W HN 0.107 nan 8.180 nan 0.000 0.486 139 Y N 1.817 122.128 120.300 0.018 0.000 2.128 139 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 139 Y C 2.318 178.108 175.900 -0.183 0.000 1.154 139 Y CA 2.712 60.613 58.100 -0.332 0.000 1.149 139 Y CB -0.905 37.509 38.460 -0.077 0.000 0.976 139 Y HN -0.067 nan 8.280 nan 0.000 0.505 140 N N 0.121 118.918 118.700 0.162 0.000 2.166 140 N HA -0.189 4.551 4.740 0.000 0.000 0.186 140 N C 1.795 177.281 175.510 -0.040 0.000 1.019 140 N CA 1.446 54.547 53.050 0.086 0.000 0.856 140 N CB -0.434 38.132 38.487 0.132 0.000 0.993 140 N HN 0.491 nan 8.380 nan 0.000 0.426 141 Q N -0.121 119.665 119.800 -0.024 0.000 2.046 141 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 141 Q C -0.043 175.896 176.000 -0.102 0.000 0.975 141 Q CA 1.373 57.160 55.803 -0.027 0.000 0.836 141 Q CB 0.079 28.849 28.738 0.054 0.000 0.896 141 Q HN 0.387 nan 8.270 nan 0.000 0.428 142 T N -2.925 111.497 114.554 -0.219 0.000 3.410 142 T HA 0.357 4.707 4.350 0.000 0.000 0.328 142 T C -2.340 172.066 174.700 -0.491 0.000 1.567 142 T CA -1.586 60.358 62.100 -0.259 0.000 1.626 142 T CB 1.138 69.922 68.868 -0.139 0.000 0.939 142 T HN 0.078 nan 8.240 nan 0.000 0.656 143 P HA -0.123 nan 4.420 nan 0.000 0.216 143 P C 1.283 178.236 177.300 -0.578 0.000 1.150 143 P CA 1.118 63.742 63.100 -0.793 0.000 0.837 143 P CB 0.178 31.570 31.700 -0.513 0.000 0.786 144 N N 0.111 118.607 118.700 -0.340 0.000 2.142 144 N HA -0.156 4.584 4.740 0.000 0.000 0.186 144 N C 2.102 177.472 175.510 -0.234 0.000 1.023 144 N CA 1.025 53.933 53.050 -0.236 0.000 0.852 144 N CB -0.521 37.870 38.487 -0.160 0.000 0.998 144 N HN 0.242 nan 8.380 nan 0.000 0.424 145 R N 1.235 121.600 120.500 -0.225 0.000 2.073 145 R HA 0.036 4.376 4.340 0.000 0.000 0.229 145 R C 2.240 178.425 176.300 -0.191 0.000 1.120 145 R CA 1.216 57.230 56.100 -0.143 0.000 0.967 145 R CB -0.221 30.053 30.300 -0.044 0.000 0.862 145 R HN 0.121 nan 8.270 nan 0.000 0.436 146 A N 1.502 124.029 122.820 -0.489 0.000 1.908 146 A HA -0.205 4.115 4.320 0.000 0.000 0.218 146 A C 2.020 179.436 177.584 -0.280 0.000 1.181 146 A CA 1.827 53.402 52.037 -0.770 0.000 0.627 146 A CB -0.421 17.663 19.000 -1.526 0.000 0.818 146 A HN 0.401 nan 8.150 nan 0.000 0.445 147 K N -0.686 119.568 120.400 -0.244 0.000 2.063 147 K HA -0.161 4.159 4.320 0.000 0.000 0.208 147 K C 2.349 178.928 176.600 -0.034 0.000 1.048 147 K CA 1.684 57.954 56.287 -0.028 0.000 0.928 147 K CB -0.210 32.252 32.500 -0.063 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.411 120.846 120.500 -0.108 0.000 2.073 148 R HA -0.068 4.272 4.340 0.000 0.000 0.234 148 R C 2.303 178.598 176.300 -0.009 0.000 1.134 148 R CA 1.081 57.096 56.100 -0.142 0.000 0.952 148 R CB -0.320 29.740 30.300 -0.400 0.000 0.850 148 R HN 0.148 nan 8.270 nan 0.000 0.433 149 I N 1.109 121.702 120.570 0.038 0.000 2.163 149 I HA -0.279 3.891 4.170 0.000 0.000 0.243 149 I C 2.369 178.405 176.117 -0.136 0.000 1.085 149 I CA 1.628 62.907 61.300 -0.035 0.000 1.347 149 I CB -0.723 37.366 38.000 0.149 0.000 1.044 149 I HN 0.185 nan 8.210 nan 0.000 0.408 150 I N 0.191 120.824 120.570 0.104 0.000 2.315 150 I HA -0.250 3.920 4.170 0.000 0.000 0.248 150 I C 2.427 178.645 176.117 0.168 0.000 1.117 150 I CA 1.163 62.622 61.300 0.266 0.000 1.404 150 I CB -0.437 37.758 38.000 0.325 0.000 1.071 150 I HN 0.190 nan 8.210 nan 0.000 0.419 151 T N 0.471 115.065 114.554 0.067 0.000 2.746 151 T HA -0.133 4.217 4.350 0.000 0.000 0.267 151 T C 2.039 176.722 174.700 -0.028 0.000 1.039 151 T CA 1.300 63.419 62.100 0.031 0.000 1.142 151 T CB -0.216 68.653 68.868 0.002 0.000 0.866 151 T HN 0.100 nan 8.240 nan 0.000 0.444 152 V N 0.841 120.691 119.914 -0.106 0.000 2.255 152 V HA -0.178 3.942 4.120 0.000 0.000 0.247 152 V C 2.061 178.012 176.094 -0.238 0.000 1.051 152 V CA 1.805 63.955 62.300 -0.250 0.000 1.018 152 V CB -0.860 30.723 31.823 -0.401 0.000 0.641 152 V HN 0.505 nan 8.190 nan 0.000 0.445 153 F N -0.294 119.587 119.950 -0.115 0.000 2.126 153 F HA -0.204 4.323 4.527 0.000 0.000 0.299 153 F C 2.804 178.513 175.800 -0.152 0.000 1.096 153 F CA 1.690 59.627 58.000 -0.106 0.000 1.255 153 F CB -0.273 38.803 39.000 0.125 0.000 0.997 153 F HN -0.044 nan 8.300 nan 0.000 0.479 154 R N -0.012 120.595 120.500 0.178 0.000 2.073 154 R HA -0.160 4.180 4.340 0.000 0.000 0.234 154 R C 2.320 178.576 176.300 -0.073 0.000 1.134 154 R CA 2.126 58.296 56.100 0.116 0.000 0.952 154 R CB -0.513 29.871 30.300 0.140 0.000 0.850 154 R HN 0.371 nan 8.270 nan 0.000 0.433 155 T N -4.636 109.848 114.554 -0.116 0.000 3.040 155 T HA 0.157 4.507 4.350 0.000 0.000 0.252 155 T C 1.352 175.897 174.700 -0.259 0.000 1.064 155 T CA 0.727 62.738 62.100 -0.148 0.000 1.110 155 T CB 0.676 69.493 68.868 -0.085 0.000 0.921 155 T HN 0.395 nan 8.240 nan 0.000 0.480 156 G N 1.529 110.123 108.800 -0.343 0.000 2.143 156 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 156 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 156 G C 0.272 174.973 174.900 -0.331 0.000 0.981 156 G CA 0.821 45.678 45.100 -0.405 0.000 0.665 156 G HN 1.263 nan 8.290 nan 0.000 0.528 157 T N -4.551 109.836 114.554 -0.277 0.000 2.888 157 T HA 0.590 4.940 4.350 0.000 0.000 0.288 157 T C 0.362 174.926 174.700 -0.227 0.000 1.063 157 T CA -0.418 61.556 62.100 -0.209 0.000 1.010 157 T CB 1.423 70.257 68.868 -0.057 0.000 1.214 157 T HN 0.287 nan 8.240 nan 0.000 0.533 158 W N -0.002 121.295 121.300 -0.006 0.000 3.330 158 W HA 0.277 4.937 4.660 0.000 0.000 0.348 158 W C 1.077 177.640 176.519 0.072 0.000 1.205 158 W CA -0.440 56.930 57.345 0.042 0.000 1.841 158 W CB -0.127 29.346 29.460 0.022 0.000 1.084 158 W HN 0.848 nan 8.180 nan 0.000 0.665 159 D N 0.915 121.439 120.400 0.206 0.000 2.172 159 D HA -0.270 4.370 4.640 0.000 0.000 0.196 159 D C 2.303 178.668 176.300 0.108 0.000 0.999 159 D CA 2.171 56.248 54.000 0.128 0.000 0.856 159 D CB -0.062 40.773 40.800 0.058 0.000 0.934 159 D HN 0.142 nan 8.370 nan 0.000 0.453 160 A N -1.181 121.706 122.820 0.112 0.000 2.014 160 A HA -0.115 4.205 4.320 0.000 0.000 0.218 160 A C 1.474 178.984 177.584 -0.123 0.000 1.163 160 A CA 1.017 53.036 52.037 -0.029 0.000 0.652 160 A CB -0.442 18.490 19.000 -0.113 0.000 0.808 160 A HN 0.351 nan 8.150 nan 0.000 0.449 161 Y N -0.242 120.136 120.300 0.130 0.000 2.558 161 Y HA 0.051 4.601 4.550 -0.000 0.000 0.273 161 Y C 2.202 178.129 175.900 0.044 0.000 1.100 161 Y CA 0.878 59.041 58.100 0.106 0.000 1.276 161 Y CB 0.202 38.783 38.460 0.201 0.000 1.196 161 Y HN 0.387 nan 8.280 nan 0.000 0.527 162 K N 0.323 120.856 120.400 0.220 0.000 2.360 162 K HA -0.112 4.208 4.320 0.000 0.000 0.201 162 K C 0.054 176.680 176.600 0.044 0.000 1.046 162 K CA 2.011 58.355 56.287 0.094 0.000 0.945 162 K CB -0.406 32.146 32.500 0.087 0.000 0.750 162 K HN 0.317 nan 8.250 nan 0.000 0.464 163 N N 0.380 119.102 118.700 0.037 0.000 2.187 163 N HA 0.218 4.958 4.740 0.000 0.000 0.212 163 N C -0.371 175.138 175.510 -0.001 0.000 1.152 163 N CA -0.393 52.664 53.050 0.012 0.000 0.872 163 N CB 0.466 38.958 38.487 0.007 0.000 1.025 163 N HN 0.004 nan 8.380 nan 0.000 0.514 164 L N 0.000 121.225 121.223 0.003 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 164 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502