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 3dn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN 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 0.000 175.720 176.300 -0.967 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.744 32.600 -1.427 0.000 1.302 2 N N 2.002 120.207 118.700 -0.825 0.000 3.277 2 N HA 0.472 5.211 4.740 -0.001 0.000 0.278 2 N C -0.124 175.212 175.510 -0.290 0.000 1.544 2 N CA -0.714 52.093 53.050 -0.407 0.000 0.869 2 N CB 0.189 38.625 38.487 -0.085 0.000 1.584 2 N HN 0.524 nan 8.380 nan 0.000 0.564 3 I N -0.362 120.176 120.570 -0.054 0.000 2.264 3 I HA 0.029 4.198 4.170 -0.001 0.000 0.248 3 I C 1.087 177.067 176.117 -0.228 0.000 1.111 3 I CA 1.381 62.597 61.300 -0.141 0.000 1.382 3 I CB -0.511 37.370 38.000 -0.199 0.000 1.060 3 I HN 0.587 nan 8.210 nan 0.000 0.418 4 F N 0.905 120.794 119.950 -0.102 0.000 2.113 4 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 4 F C 2.513 178.364 175.800 0.085 0.000 1.103 4 F CA 1.764 59.774 58.000 0.017 0.000 1.248 4 F CB -0.728 38.262 39.000 -0.018 0.000 0.999 4 F HN 0.076 nan 8.300 nan 0.000 0.475 5 E N -0.131 120.130 120.200 0.101 0.000 2.150 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 5 E C 2.174 178.704 176.600 -0.116 0.000 0.985 5 E CA 1.166 57.547 56.400 -0.033 0.000 0.814 5 E CB -0.247 29.364 29.700 -0.148 0.000 0.752 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 M N 0.622 120.076 119.600 -0.243 0.000 2.077 6 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 6 M C 2.082 178.283 176.300 -0.165 0.000 1.070 6 M CA 1.505 56.574 55.300 -0.386 0.000 1.125 6 M CB 0.037 32.344 32.600 -0.488 0.000 1.339 6 M HN 0.117 nan 8.290 nan 0.000 0.409 7 L N -0.201 120.956 121.223 -0.109 0.000 2.141 7 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 7 L C 2.623 179.411 176.870 -0.137 0.000 1.094 7 L CA 0.800 55.569 54.840 -0.118 0.000 0.763 7 L CB -0.602 41.328 42.059 -0.215 0.000 0.908 7 L HN 0.330 nan 8.230 nan 0.000 0.437 8 R N 1.031 121.468 120.500 -0.104 0.000 2.091 8 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 8 R C 1.990 178.239 176.300 -0.085 0.000 1.136 8 R CA 1.761 57.752 56.100 -0.182 0.000 0.959 8 R CB -0.640 29.605 30.300 -0.092 0.000 0.856 8 R HN 0.270 nan 8.270 nan 0.000 0.437 9 I N 0.487 121.052 120.570 -0.009 0.000 2.142 9 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 9 I C 1.558 177.715 176.117 0.068 0.000 1.078 9 I CA 1.746 63.081 61.300 0.057 0.000 1.343 9 I CB -0.353 37.753 38.000 0.176 0.000 1.046 9 I HN 0.193 nan 8.210 nan 0.000 0.405 10 D N 0.322 120.784 120.400 0.104 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 10 D C 2.071 178.412 176.300 0.069 0.000 0.974 10 D CA 1.052 55.120 54.000 0.114 0.000 0.841 10 D CB -0.095 40.807 40.800 0.169 0.000 0.953 10 D HN 0.354 nan 8.370 nan 0.000 0.478 11 E N 0.013 120.224 120.200 0.019 0.000 2.364 11 E HA 0.217 4.567 4.350 -0.001 0.000 0.196 11 E C 1.368 177.969 176.600 0.001 0.000 0.990 11 E CA 0.448 56.876 56.400 0.046 0.000 0.886 11 E CB 0.652 30.380 29.700 0.047 0.000 0.866 11 E HN 0.187 nan 8.360 nan 0.000 0.493 12 G N 1.612 110.377 108.800 -0.058 0.000 2.750 12 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.228 12 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.228 12 G C -0.910 173.920 174.900 -0.117 0.000 1.367 12 G CA -0.101 44.944 45.100 -0.090 0.000 0.871 12 G HN 0.188 nan 8.290 nan 0.000 0.560 13 L N -0.059 121.093 121.223 -0.118 0.000 2.441 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.270 13 L C -0.113 176.695 176.870 -0.104 0.000 0.973 13 L CA -0.611 54.172 54.840 -0.095 0.000 0.842 13 L CB 1.633 43.643 42.059 -0.082 0.000 1.239 13 L HN 0.785 nan 8.230 nan 0.000 0.406 14 R N 5.287 125.739 120.500 -0.080 0.000 2.532 14 R HA 0.495 4.834 4.340 -0.001 0.000 0.297 14 R C 0.002 176.341 176.300 0.066 0.000 0.984 14 R CA -0.679 55.374 56.100 -0.079 0.000 0.884 14 R CB 1.906 32.008 30.300 -0.329 0.000 1.182 14 R HN 0.706 nan 8.270 nan 0.000 0.442 15 L N 1.616 122.870 121.223 0.051 0.000 2.592 15 L HA 0.213 4.552 4.340 -0.001 0.000 0.227 15 L C 0.092 177.015 176.870 0.088 0.000 1.127 15 L CA 0.706 55.587 54.840 0.067 0.000 0.884 15 L CB -0.081 42.000 42.059 0.036 0.000 1.065 15 L HN 0.334 nan 8.230 nan 0.000 0.457 16 K N 0.377 120.847 120.400 0.117 0.000 2.328 16 K HA 0.490 4.809 4.320 -0.001 0.000 0.246 16 K C -0.427 176.305 176.600 0.219 0.000 0.955 16 K CA -0.928 55.435 56.287 0.126 0.000 0.817 16 K CB 2.696 35.251 32.500 0.092 0.000 1.208 16 K HN -0.126 nan 8.250 nan 0.000 0.432 17 I N 3.452 124.119 120.570 0.162 0.000 2.821 17 I HA -0.131 4.038 4.170 -0.001 0.000 0.294 17 I C -0.265 176.020 176.117 0.279 0.000 1.210 17 I CA 0.540 61.941 61.300 0.168 0.000 1.430 17 I CB -0.328 37.705 38.000 0.055 0.000 1.356 17 I HN 0.540 nan 8.210 nan 0.000 0.563 18 Y N 4.710 125.111 120.300 0.168 0.000 2.638 18 Y HA 0.648 5.197 4.550 -0.001 0.000 0.339 18 Y C -1.050 174.949 175.900 0.165 0.000 1.084 18 Y CA -1.701 56.490 58.100 0.152 0.000 1.068 18 Y CB 0.848 39.362 38.460 0.091 0.000 1.294 18 Y HN 0.244 nan 8.280 nan 0.000 0.480 19 K N 2.362 122.852 120.400 0.150 0.000 2.183 19 K HA 0.196 4.515 4.320 -0.001 0.000 0.274 19 K C -0.776 175.865 176.600 0.068 0.000 1.009 19 K CA -0.787 55.476 56.287 -0.039 0.000 0.888 19 K CB 0.900 33.337 32.500 -0.105 0.000 1.078 19 K HN 0.832 nan 8.250 nan 0.000 0.459 20 D N 0.883 121.259 120.400 -0.041 0.000 2.356 20 D HA -0.095 4.545 4.640 -0.001 0.000 0.258 20 D C 1.168 177.492 176.300 0.039 0.000 1.279 20 D CA -0.127 53.922 54.000 0.083 0.000 1.016 20 D CB 0.059 40.898 40.800 0.064 0.000 1.107 20 D HN 0.563 nan 8.370 nan 0.000 0.544 21 T N -3.244 111.345 114.554 0.058 0.000 2.929 21 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 21 T C 1.027 175.684 174.700 -0.071 0.000 1.085 21 T CA 0.882 62.990 62.100 0.013 0.000 1.125 21 T CB -0.223 68.671 68.868 0.045 0.000 0.874 21 T HN 0.396 nan 8.240 nan 0.000 0.494 22 E N 0.789 120.898 120.200 -0.152 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.195 22 E C 1.547 177.765 176.600 -0.637 0.000 1.039 22 E CA 0.517 56.699 56.400 -0.365 0.000 0.881 22 E CB 0.236 29.701 29.700 -0.392 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.218 109.763 108.800 -0.426 0.000 2.132 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G C -0.356 174.301 174.900 -0.406 0.000 0.989 23 G CA -0.134 44.734 45.100 -0.387 0.000 0.676 23 G HN 0.121 nan 8.290 nan 0.000 0.522 24 Y N -0.184 120.005 120.300 -0.186 0.000 2.323 24 Y HA 0.635 5.184 4.550 -0.001 0.000 0.331 24 Y C 0.750 176.503 175.900 -0.245 0.000 1.092 24 Y CA -2.168 55.800 58.100 -0.220 0.000 1.150 24 Y CB 0.494 38.887 38.460 -0.112 0.000 1.200 24 Y HN 0.167 nan 8.280 nan 0.000 0.472 25 Y N 1.527 121.874 120.300 0.078 0.000 2.717 25 Y HA 0.244 4.793 4.550 -0.001 0.000 0.330 25 Y C 0.695 176.515 175.900 -0.133 0.000 1.217 25 Y CA 0.361 58.432 58.100 -0.048 0.000 1.506 25 Y CB 0.110 38.561 38.460 -0.016 0.000 1.268 25 Y HN 0.501 nan 8.280 nan 0.000 0.561 26 T N 4.456 118.920 114.554 -0.149 0.000 2.868 26 T HA 0.689 5.038 4.350 -0.001 0.000 0.306 26 T C -1.265 173.207 174.700 -0.380 0.000 1.224 26 T CA -0.705 61.185 62.100 -0.351 0.000 1.012 26 T CB 2.026 70.519 68.868 -0.626 0.000 1.221 26 T HN 0.513 nan 8.240 nan 0.000 0.499 27 I N -0.218 120.326 120.570 -0.043 0.000 3.102 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.310 27 I C 0.647 176.966 176.117 0.336 0.000 1.246 27 I CA 0.354 61.783 61.300 0.215 0.000 0.979 27 I CB 1.690 39.785 38.000 0.158 0.000 1.267 27 I HN 0.924 nan 8.210 nan 0.000 0.451 28 G N 4.397 113.386 108.800 0.315 0.000 2.561 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.289 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.289 28 G C -0.067 174.944 174.900 0.184 0.000 1.169 28 G CA 0.357 45.577 45.100 0.201 0.000 0.980 28 G HN 0.729 nan 8.290 nan 0.000 0.550 29 I N 2.771 123.410 120.570 0.115 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.409 177.661 176.117 0.224 0.000 1.128 29 I CA 0.674 61.948 61.300 -0.044 0.000 1.261 29 I CB 0.192 37.813 38.000 -0.632 0.000 1.529 29 I HN 1.714 nan 8.210 nan 0.000 0.557 30 G N 2.927 111.935 108.800 0.347 0.000 2.305 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.287 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.287 30 G C 0.144 175.246 174.900 0.337 0.000 1.036 30 G CA 0.110 45.459 45.100 0.414 0.000 0.887 30 G HN 0.796 nan 8.290 nan 0.000 0.505 31 H N -0.367 118.822 119.070 0.199 0.000 3.004 31 H HA 0.485 5.041 4.556 -0.001 0.000 0.267 31 H C 0.771 176.103 175.328 0.008 0.000 1.165 31 H CA -0.929 55.172 56.048 0.089 0.000 1.450 31 H CB 0.301 30.131 29.762 0.114 0.000 1.488 31 H HN 0.347 nan 8.280 nan 0.000 0.478 32 L N 5.683 126.701 121.223 -0.343 0.000 2.513 32 L HA 0.003 4.342 4.340 -0.001 0.000 0.272 32 L C -0.066 176.623 176.870 -0.302 0.000 1.187 32 L CA 0.592 55.277 54.840 -0.258 0.000 0.895 32 L CB 0.145 42.071 42.059 -0.222 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.139 124.312 121.223 -0.084 0.000 2.200 33 L HA 0.225 4.564 4.340 -0.001 0.000 0.200 33 L C 0.838 177.692 176.870 -0.026 0.000 1.072 33 L CA 0.835 55.678 54.840 0.004 0.000 0.787 33 L CB -0.057 42.049 42.059 0.078 0.000 0.957 33 L HN 0.808 nan 8.230 nan 0.000 0.459 34 T N -2.041 112.498 114.554 -0.025 0.000 2.893 34 T HA 0.174 4.523 4.350 -0.001 0.000 0.337 34 T C -0.463 174.159 174.700 -0.129 0.000 1.587 34 T CA -0.652 61.414 62.100 -0.057 0.000 1.066 34 T CB 1.436 70.311 68.868 0.011 0.000 1.414 34 T HN -0.022 nan 8.240 nan 0.000 0.488 35 K N 1.034 121.269 120.400 -0.275 0.000 2.404 35 K HA 0.205 4.524 4.320 -0.001 0.000 0.194 35 K C 0.850 177.373 176.600 -0.128 0.000 1.023 35 K CA -0.072 55.895 56.287 -0.534 0.000 1.094 35 K CB 0.339 32.369 32.500 -0.783 0.000 0.841 35 K HN 0.448 nan 8.250 nan 0.000 0.523 36 S N 2.175 117.868 115.700 -0.011 0.000 2.549 36 S HA 0.087 4.557 4.470 -0.001 0.000 0.283 36 S C -1.558 173.148 174.600 0.176 0.000 1.320 36 S CA -1.383 56.860 58.200 0.071 0.000 1.058 36 S CB 0.710 63.945 63.200 0.059 0.000 0.882 36 S HN 0.041 nan 8.310 nan 0.000 0.498 37 P HA 0.049 nan 4.420 nan 0.000 0.242 37 P C 0.095 177.576 177.300 0.302 0.000 1.197 37 P CA 0.127 63.342 63.100 0.190 0.000 0.765 37 P CB -0.087 31.677 31.700 0.107 0.000 0.936 38 S N 0.534 116.369 115.700 0.224 0.000 2.448 38 S HA 0.153 4.622 4.470 -0.001 0.000 0.279 38 S C 1.113 175.732 174.600 0.032 0.000 1.195 38 S CA -0.731 57.547 58.200 0.131 0.000 1.051 38 S CB 0.019 63.253 63.200 0.057 0.000 0.948 38 S HN -0.117 nan 8.310 nan 0.000 0.493 39 L N 6.191 127.352 121.223 -0.103 0.000 2.079 39 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 39 L C 1.979 178.674 176.870 -0.291 0.000 1.081 39 L CA 1.872 56.419 54.840 -0.489 0.000 0.752 39 L CB -0.852 41.010 42.059 -0.328 0.000 0.896 39 L HN 0.680 nan 8.230 nan 0.000 0.433 40 N N 0.099 118.718 118.700 -0.134 0.000 2.120 40 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 40 N C 1.833 177.299 175.510 -0.074 0.000 1.024 40 N CA 1.547 54.545 53.050 -0.087 0.000 0.852 40 N CB -0.377 38.084 38.487 -0.045 0.000 1.003 40 N HN 0.538 nan 8.380 nan 0.000 0.424 41 A N 1.012 123.798 122.820 -0.056 0.000 1.902 41 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 41 A C 2.386 179.944 177.584 -0.042 0.000 1.181 41 A CA 1.967 53.986 52.037 -0.030 0.000 0.623 41 A CB -0.767 18.235 19.000 0.004 0.000 0.818 41 A HN 0.329 nan 8.150 nan 0.000 0.443 42 A N -0.238 122.526 122.820 -0.094 0.000 1.902 42 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 42 A C 2.108 179.639 177.584 -0.089 0.000 1.181 42 A CA 1.777 53.754 52.037 -0.101 0.000 0.623 42 A CB -0.423 18.416 19.000 -0.269 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.109 120.219 120.400 -0.120 0.000 2.097 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 43 K C 2.375 178.952 176.600 -0.039 0.000 1.049 43 K CA 1.435 57.677 56.287 -0.075 0.000 0.933 43 K CB -0.192 32.260 32.500 -0.081 0.000 0.717 43 K HN 0.415 nan 8.250 nan 0.000 0.442 44 S N 1.089 116.768 115.700 -0.036 0.000 2.356 44 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 44 S C 1.727 176.323 174.600 -0.007 0.000 1.032 44 S CA 1.139 59.328 58.200 -0.019 0.000 1.005 44 S CB -0.137 63.052 63.200 -0.017 0.000 0.867 44 S HN 0.262 nan 8.310 nan 0.000 0.449 45 E N 0.969 121.168 120.200 -0.001 0.000 2.085 45 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 45 E C 2.102 178.723 176.600 0.035 0.000 0.994 45 E CA 0.677 57.090 56.400 0.021 0.000 0.801 45 E CB -0.567 29.151 29.700 0.030 0.000 0.743 45 E HN 0.334 nan 8.360 nan 0.000 0.453 46 L N 1.957 123.194 121.223 0.024 0.000 1.994 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 46 L C 1.585 178.456 176.870 0.000 0.000 1.071 46 L CA 2.001 56.852 54.840 0.018 0.000 0.745 46 L CB -0.681 41.383 42.059 0.010 0.000 0.892 46 L HN -0.076 nan 8.230 nan 0.000 0.431 47 D N -0.243 120.155 120.400 -0.003 0.000 2.133 47 D HA -0.265 4.374 4.640 -0.001 0.000 0.195 47 D C 2.144 178.441 176.300 -0.004 0.000 0.997 47 D CA 1.676 55.673 54.000 -0.006 0.000 0.840 47 D CB -0.162 40.634 40.800 -0.007 0.000 0.947 47 D HN 0.424 nan 8.370 nan 0.000 0.452 48 K N 0.570 120.971 120.400 0.001 0.000 2.057 48 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 48 K C 1.997 178.600 176.600 0.004 0.000 1.049 48 K CA 1.389 57.679 56.287 0.005 0.000 0.931 48 K CB -0.060 32.445 32.500 0.010 0.000 0.714 48 K HN 0.050 nan 8.250 nan 0.000 0.440 49 A N 1.042 123.864 122.820 0.004 0.000 1.898 49 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 49 A C 1.975 179.538 177.584 -0.037 0.000 1.181 49 A CA 1.247 53.274 52.037 -0.017 0.000 0.620 49 A CB -0.323 18.646 19.000 -0.052 0.000 0.819 49 A HN 0.309 nan 8.150 nan 0.000 0.442 50 I N -1.635 118.915 120.570 -0.032 0.000 2.703 50 I HA 0.110 4.279 4.170 -0.001 0.000 0.259 50 I C 1.806 177.916 176.117 -0.013 0.000 1.151 50 I CA 1.428 62.712 61.300 -0.026 0.000 1.470 50 I CB -1.450 36.536 38.000 -0.022 0.000 1.112 50 I HN 0.535 nan 8.210 nan 0.000 0.437 51 G N 2.655 111.450 108.800 -0.009 0.000 2.130 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 51 G C 0.304 175.202 174.900 -0.004 0.000 0.999 51 G CA 0.328 45.425 45.100 -0.005 0.000 0.686 51 G HN 0.610 nan 8.290 nan 0.000 0.515 52 R N -1.930 118.567 120.500 -0.005 0.000 2.716 52 R HA 0.577 4.916 4.340 -0.001 0.000 0.271 52 R C -1.004 175.293 176.300 -0.005 0.000 1.028 52 R CA -1.095 55.003 56.100 -0.004 0.000 0.883 52 R CB 0.308 30.606 30.300 -0.003 0.000 1.250 52 R HN 0.018 nan 8.270 nan 0.000 0.465 53 N N 1.196 119.893 118.700 -0.004 0.000 2.402 53 N HA 0.008 4.747 4.740 -0.001 0.000 0.259 53 N C 0.317 175.824 175.510 -0.005 0.000 1.167 53 N CA 0.425 53.472 53.050 -0.005 0.000 0.949 53 N CB 1.280 39.764 38.487 -0.005 0.000 1.212 53 N HN 0.726 nan 8.380 nan 0.000 0.493 54 T N 0.247 114.798 114.554 -0.005 0.000 3.044 54 T HA -0.012 4.338 4.350 -0.001 0.000 0.255 54 T C 0.830 175.528 174.700 -0.003 0.000 1.073 54 T CA -0.013 62.086 62.100 -0.002 0.000 1.125 54 T CB -0.157 68.710 68.868 -0.001 0.000 0.908 54 T HN 0.491 nan 8.240 nan 0.000 0.480 55 N N 1.534 120.229 118.700 -0.008 0.000 2.705 55 N HA -0.164 4.576 4.740 -0.001 0.000 0.255 55 N C 0.966 176.471 175.510 -0.009 0.000 1.008 55 N CA 1.301 54.344 53.050 -0.012 0.000 0.742 55 N CB -1.577 36.905 38.487 -0.008 0.000 0.906 55 N HN 1.123 nan 8.380 nan 0.000 0.541 56 G N -2.602 106.192 108.800 -0.010 0.000 2.179 56 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 56 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 56 G C -0.081 174.832 174.900 0.022 0.000 0.977 56 G CA 0.402 45.501 45.100 -0.003 0.000 0.641 56 G HN 0.909 nan 8.290 nan 0.000 0.533 57 V N 1.765 121.691 119.914 0.020 0.000 2.588 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 57 V C 0.408 176.517 176.094 0.024 0.000 1.042 57 V CA -0.434 61.883 62.300 0.028 0.000 0.877 57 V CB 1.838 33.674 31.823 0.023 0.000 0.996 57 V HN 0.759 nan 8.190 nan 0.000 0.425 58 I N 0.830 121.418 120.570 0.031 0.000 3.108 58 I HA 0.875 5.044 4.170 -0.001 0.000 0.312 58 I C 0.289 176.421 176.117 0.024 0.000 1.095 58 I CA -0.643 60.672 61.300 0.024 0.000 1.000 58 I CB 2.551 40.566 38.000 0.025 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -0.793 113.772 114.554 0.019 0.000 2.816 59 T HA 0.267 4.616 4.350 -0.001 0.000 0.282 59 T C 0.802 175.516 174.700 0.023 0.000 0.993 59 T CA -0.418 61.693 62.100 0.018 0.000 0.994 59 T CB 1.649 70.525 68.868 0.013 0.000 1.025 59 T HN 0.908 nan 8.240 nan 0.000 0.529 60 K N 0.202 120.613 120.400 0.019 0.000 2.063 60 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 60 K C 1.493 178.112 176.600 0.031 0.000 1.048 60 K CA 1.892 58.192 56.287 0.022 0.000 0.928 60 K CB -0.334 32.173 32.500 0.013 0.000 0.713 60 K HN 0.620 nan 8.250 nan 0.000 0.442 61 D N 0.728 121.143 120.400 0.025 0.000 2.104 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 61 D C 1.735 178.057 176.300 0.036 0.000 0.994 61 D CA 1.332 55.349 54.000 0.028 0.000 0.830 61 D CB -0.100 40.710 40.800 0.016 0.000 0.959 61 D HN 0.376 nan 8.370 nan 0.000 0.452 62 E N 0.469 120.686 120.200 0.029 0.000 2.077 62 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 62 E C 2.120 178.744 176.600 0.040 0.000 0.989 62 E CA 0.989 57.404 56.400 0.025 0.000 0.800 62 E CB -0.083 29.625 29.700 0.012 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.518 124.369 122.820 0.052 0.000 1.883 63 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 63 A C 1.944 179.615 177.584 0.145 0.000 1.186 63 A CA 1.726 53.812 52.037 0.080 0.000 0.624 63 A CB -0.483 18.557 19.000 0.066 0.000 0.822 63 A HN 0.183 nan 8.150 nan 0.000 0.444 64 E N -0.670 119.615 120.200 0.142 0.000 2.150 64 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 64 E C 2.080 178.813 176.600 0.221 0.000 0.985 64 E CA 1.214 57.749 56.400 0.225 0.000 0.814 64 E CB -0.101 29.689 29.700 0.150 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 1.112 121.589 120.400 0.129 0.000 2.002 65 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 65 K C 2.148 178.818 176.600 0.116 0.000 1.048 65 K CA 1.050 57.394 56.287 0.094 0.000 0.930 65 K CB -0.092 32.436 32.500 0.047 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.438 66 L N 0.318 121.599 121.223 0.097 0.000 2.042 66 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 66 L C 2.530 179.561 176.870 0.268 0.000 1.076 66 L CA 1.213 56.098 54.840 0.076 0.000 0.749 66 L CB -0.590 41.403 42.059 -0.110 0.000 0.893 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.691 121.747 119.950 0.177 0.000 2.069 67 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 67 F C 2.393 178.374 175.800 0.302 0.000 1.113 67 F CA 1.667 59.833 58.000 0.277 0.000 1.214 67 F CB -0.584 38.561 39.000 0.243 0.000 0.978 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.547 119.356 118.700 0.183 0.000 2.094 68 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 68 N C 1.874 177.445 175.510 0.101 0.000 1.023 68 N CA 1.726 54.873 53.050 0.161 0.000 0.857 68 N CB -0.634 37.939 38.487 0.144 0.000 1.013 68 N HN 0.528 nan 8.380 nan 0.000 0.426 69 Q N 0.100 119.967 119.800 0.111 0.000 2.084 69 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 69 Q C 1.033 177.085 176.000 0.087 0.000 0.978 69 Q CA 1.117 56.972 55.803 0.087 0.000 0.844 69 Q CB -0.028 28.759 28.738 0.082 0.000 0.898 69 Q HN 0.380 nan 8.270 nan 0.000 0.426 70 D N -0.070 120.419 120.400 0.148 0.000 2.117 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 70 D C 2.013 178.392 176.300 0.132 0.000 0.982 70 D CA 0.819 54.901 54.000 0.137 0.000 0.828 70 D CB -0.163 40.782 40.800 0.242 0.000 0.967 70 D HN 0.028 nan 8.370 nan 0.000 0.464 71 V N 1.192 121.159 119.914 0.087 0.000 2.295 71 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 71 V C 1.896 177.949 176.094 -0.068 0.000 1.049 71 V CA 1.832 64.075 62.300 -0.095 0.000 1.024 71 V CB -0.499 30.932 31.823 -0.653 0.000 0.648 71 V HN 0.038 nan 8.190 nan 0.000 0.447 72 D N 0.231 120.612 120.400 -0.032 0.000 2.106 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.191 72 D C 2.192 178.482 176.300 -0.017 0.000 0.997 72 D CA 1.778 55.775 54.000 -0.006 0.000 0.834 72 D CB -0.358 40.457 40.800 0.025 0.000 0.956 72 D HN 0.416 nan 8.370 nan 0.000 0.448 73 A N 0.502 123.316 122.820 -0.009 0.000 1.902 73 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 73 A C 2.257 179.815 177.584 -0.044 0.000 1.181 73 A CA 2.254 54.277 52.037 -0.024 0.000 0.623 73 A CB -0.952 18.036 19.000 -0.021 0.000 0.818 73 A HN 0.254 nan 8.150 nan 0.000 0.443 74 A N -0.415 122.386 122.820 -0.033 0.000 1.865 74 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 74 A C 2.249 179.785 177.584 -0.080 0.000 1.191 74 A CA 2.006 54.023 52.037 -0.034 0.000 0.623 74 A CB -1.104 17.926 19.000 0.050 0.000 0.826 74 A HN 0.466 nan 8.150 nan 0.000 0.444 75 V N 0.248 120.106 119.914 -0.093 0.000 2.287 75 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 75 V C 2.705 178.689 176.094 -0.183 0.000 1.053 75 V CA 2.098 64.294 62.300 -0.173 0.000 1.027 75 V CB -0.914 30.839 31.823 -0.117 0.000 0.646 75 V HN 0.435 nan 8.190 nan 0.000 0.447 76 R N 0.744 121.181 120.500 -0.106 0.000 2.096 76 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 76 R C 2.448 178.694 176.300 -0.091 0.000 1.127 76 R CA 1.436 57.484 56.100 -0.086 0.000 0.968 76 R CB -1.500 28.770 30.300 -0.049 0.000 0.861 76 R HN 0.588 nan 8.270 nan 0.000 0.440 77 G N 1.090 109.838 108.800 -0.088 0.000 2.418 77 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 77 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 77 G C 1.646 176.488 174.900 -0.097 0.000 1.158 77 G CA 0.538 45.591 45.100 -0.079 0.000 0.771 77 G HN 0.239 nan 8.290 nan 0.000 0.545 78 I N 0.486 120.968 120.570 -0.147 0.000 2.163 78 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 78 I C 2.664 178.683 176.117 -0.165 0.000 1.085 78 I CA 0.925 62.115 61.300 -0.183 0.000 1.347 78 I CB -0.200 37.586 38.000 -0.356 0.000 1.044 78 I HN 0.121 nan 8.210 nan 0.000 0.408 79 L N -0.063 121.045 121.223 -0.192 0.000 2.201 79 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 79 L C 2.378 179.212 176.870 -0.060 0.000 1.105 79 L CA 1.082 55.851 54.840 -0.119 0.000 0.775 79 L CB -0.492 41.501 42.059 -0.110 0.000 0.913 79 L HN 0.205 nan 8.230 nan 0.000 0.440 80 R N -0.516 119.949 120.500 -0.059 0.000 2.297 80 R HA 0.042 4.381 4.340 -0.001 0.000 0.197 80 R C 0.606 176.888 176.300 -0.029 0.000 0.943 80 R CA -0.121 55.957 56.100 -0.037 0.000 1.038 80 R CB -0.023 30.256 30.300 -0.035 0.000 0.957 80 R HN 0.190 nan 8.270 nan 0.000 0.484 81 N N 0.675 119.355 118.700 -0.033 0.000 2.426 81 N HA 0.105 4.844 4.740 -0.001 0.000 0.257 81 N C 0.348 175.853 175.510 -0.008 0.000 1.002 81 N CA 0.013 53.051 53.050 -0.021 0.000 0.942 81 N CB 1.708 40.181 38.487 -0.024 0.000 1.112 81 N HN 0.032 nan 8.380 nan 0.000 0.499 82 A N 4.672 127.490 122.820 -0.003 0.000 2.019 82 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 82 A C 1.930 179.521 177.584 0.011 0.000 1.164 82 A CA 1.238 53.278 52.037 0.004 0.000 0.644 82 A CB -0.035 18.967 19.000 0.003 0.000 0.805 82 A HN 0.747 nan 8.150 nan 0.000 0.449 83 K N -0.516 119.890 120.400 0.010 0.000 2.076 83 K HA 0.120 4.439 4.320 -0.001 0.000 0.204 83 K C 1.761 178.376 176.600 0.026 0.000 1.051 83 K CA 1.039 57.336 56.287 0.016 0.000 0.949 83 K CB -0.237 32.272 32.500 0.015 0.000 0.726 83 K HN 0.456 nan 8.250 nan 0.000 0.443 84 L N 1.018 122.254 121.223 0.023 0.000 2.131 84 L HA -0.061 4.278 4.340 -0.001 0.000 0.206 84 L C 2.589 179.501 176.870 0.070 0.000 1.087 84 L CA 0.854 55.718 54.840 0.039 0.000 0.767 84 L CB -0.415 41.651 42.059 0.012 0.000 0.917 84 L HN 0.144 nan 8.230 nan 0.000 0.441 85 K N 0.758 121.185 120.400 0.045 0.000 2.020 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 85 K C -0.467 176.205 176.600 0.120 0.000 1.050 85 K CA 1.904 58.234 56.287 0.071 0.000 0.929 85 K CB -0.808 31.711 32.500 0.032 0.000 0.714 85 K HN 0.179 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.411 178.763 177.300 0.086 0.000 1.150 86 P CA 0.956 64.099 63.100 0.073 0.000 0.832 86 P CB 0.044 31.770 31.700 0.044 0.000 0.787 87 V N -1.304 118.666 119.914 0.094 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.372 178.549 176.094 0.139 0.000 1.045 87 V CA 1.646 64.003 62.300 0.095 0.000 1.024 87 V CB -1.498 30.370 31.823 0.076 0.000 0.651 87 V HN 0.010 nan 8.190 nan 0.000 0.449 88 Y N 1.578 121.909 120.300 0.052 0.000 2.128 88 Y HA -0.277 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.418 178.353 175.900 0.059 0.000 1.154 88 Y CA 2.172 60.309 58.100 0.061 0.000 1.149 88 Y CB -0.343 38.143 38.460 0.044 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.754 119.755 120.400 0.182 0.000 2.182 89 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 89 D C 2.420 178.731 176.300 0.019 0.000 0.986 89 D CA 1.624 55.678 54.000 0.091 0.000 0.847 89 D CB -0.516 40.351 40.800 0.112 0.000 0.942 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 S N -0.479 115.242 115.700 0.035 0.000 2.453 90 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 90 S C 1.037 175.665 174.600 0.047 0.000 1.005 90 S CA 0.067 58.290 58.200 0.038 0.000 0.949 90 S CB -0.263 62.965 63.200 0.046 0.000 0.774 90 S HN 0.118 nan 8.310 nan 0.000 0.510 91 L N 3.052 124.276 121.223 0.002 0.000 2.399 91 L HA 0.352 4.692 4.340 -0.001 0.000 0.266 91 L C 0.581 177.409 176.870 -0.070 0.000 1.114 91 L CA -0.926 53.920 54.840 0.009 0.000 0.804 91 L CB 0.479 42.517 42.059 -0.035 0.000 1.146 91 L HN 0.375 nan 8.230 nan 0.000 0.451 92 D N 1.357 121.724 120.400 -0.054 0.000 2.371 92 D HA 0.044 4.683 4.640 -0.001 0.000 0.242 92 D C 0.776 176.983 176.300 -0.155 0.000 1.218 92 D CA -0.090 53.854 54.000 -0.094 0.000 0.945 92 D CB 1.351 42.091 40.800 -0.101 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 0.912 123.659 122.820 -0.121 0.000 1.933 93 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 93 A C 2.375 179.876 177.584 -0.137 0.000 1.175 93 A CA 1.377 53.354 52.037 -0.100 0.000 0.628 93 A CB -0.807 18.183 19.000 -0.017 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.444 94 V N 0.065 119.836 119.914 -0.239 0.000 2.261 94 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 94 V C 2.602 178.366 176.094 -0.551 0.000 1.047 94 V CA 2.245 64.234 62.300 -0.518 0.000 1.015 94 V CB -0.831 30.554 31.823 -0.731 0.000 0.642 94 V HN 0.533 nan 8.190 nan 0.000 0.446 95 R N -0.324 119.919 120.500 -0.429 0.000 2.115 95 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 95 R C 2.515 178.666 176.300 -0.247 0.000 1.111 95 R CA 1.090 56.964 56.100 -0.377 0.000 0.976 95 R CB -0.346 29.844 30.300 -0.183 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.445 96 R N 0.483 120.849 120.500 -0.223 0.000 2.091 96 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 96 R C 2.343 178.628 176.300 -0.025 0.000 1.136 96 R CA 1.508 57.480 56.100 -0.214 0.000 0.959 96 R CB -0.380 29.654 30.300 -0.442 0.000 0.856 96 R HN 0.212 nan 8.270 nan 0.000 0.437 97 A N 1.144 123.911 122.820 -0.088 0.000 1.902 97 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 97 A C 2.373 179.882 177.584 -0.126 0.000 1.181 97 A CA 1.706 53.726 52.037 -0.029 0.000 0.623 97 A CB -0.665 18.412 19.000 0.129 0.000 0.818 97 A HN 0.413 nan 8.150 nan 0.000 0.443 98 A N -0.137 122.466 122.820 -0.362 0.000 1.940 98 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 98 A C 2.497 179.917 177.584 -0.275 0.000 1.176 98 A CA 2.198 53.889 52.037 -0.577 0.000 0.631 98 A CB -0.996 17.102 19.000 -1.504 0.000 0.814 98 A HN 1.069 nan 8.150 nan 0.000 0.446 99 A N 0.005 122.817 122.820 -0.012 0.000 1.877 99 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 99 A C 2.110 179.779 177.584 0.141 0.000 1.186 99 A CA 1.562 53.764 52.037 0.275 0.000 0.620 99 A CB -0.632 18.606 19.000 0.396 0.000 0.822 99 A HN 0.502 nan 8.150 nan 0.000 0.443 100 I N 0.034 120.678 120.570 0.123 0.000 2.226 100 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 100 I C 2.503 178.662 176.117 0.070 0.000 1.100 100 I CA 1.324 62.670 61.300 0.077 0.000 1.374 100 I CB -0.494 37.532 38.000 0.044 0.000 1.057 100 I HN 0.415 nan 8.210 nan 0.000 0.413 101 N N 1.434 120.151 118.700 0.028 0.000 2.036 101 N HA -0.218 4.521 4.740 -0.001 0.000 0.195 101 N C 1.959 177.530 175.510 0.102 0.000 1.037 101 N CA 1.933 55.012 53.050 0.048 0.000 0.855 101 N CB -0.146 38.361 38.487 0.033 0.000 1.033 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.009 119.598 119.600 0.012 0.000 2.080 102 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 102 M C 2.272 178.510 176.300 -0.102 0.000 1.068 102 M CA 1.186 56.389 55.300 -0.161 0.000 1.109 102 M CB -0.281 32.088 32.600 -0.385 0.000 1.342 102 M HN -0.039 nan 8.290 nan 0.000 0.405 103 V N -0.028 119.867 119.914 -0.032 0.000 2.332 103 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 103 V C 2.125 178.246 176.094 0.044 0.000 1.055 103 V CA 1.941 64.233 62.300 -0.014 0.000 1.038 103 V CB -0.811 31.006 31.823 -0.010 0.000 0.651 103 V HN 0.347 nan 8.190 nan 0.000 0.450 104 F N 0.602 120.533 119.950 -0.032 0.000 2.091 104 F HA -0.305 4.221 4.527 -0.002 0.000 0.299 104 F C 2.647 178.463 175.800 0.027 0.000 1.103 104 F CA 2.565 60.569 58.000 0.007 0.000 1.228 104 F CB -0.226 38.796 39.000 0.037 0.000 0.984 104 F HN 0.139 nan 8.300 nan 0.000 0.477 105 Q N -0.719 119.256 119.800 0.291 0.000 2.083 105 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 105 Q C 2.112 178.171 176.000 0.100 0.000 0.969 105 Q CA 1.503 57.444 55.803 0.229 0.000 0.838 105 Q CB -0.003 28.898 28.738 0.271 0.000 0.900 105 Q HN 0.510 nan 8.270 nan 0.000 0.436 106 M N -1.054 118.560 119.600 0.023 0.000 2.567 106 M HA 0.198 4.677 4.480 -0.001 0.000 0.261 106 M C 0.449 176.741 176.300 -0.014 0.000 1.180 106 M CA 0.651 55.952 55.300 0.002 0.000 1.143 106 M CB 1.175 33.725 32.600 -0.084 0.000 1.319 106 M HN 0.335 nan 8.290 nan 0.000 0.490 107 G N 0.967 109.741 108.800 -0.042 0.000 2.846 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.660 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.660 107 G C -0.074 174.802 174.900 -0.039 0.000 1.464 107 G CA -0.142 44.926 45.100 -0.053 0.000 0.891 107 G HN 0.477 nan 8.290 nan 0.000 0.552 108 E N -0.358 119.819 120.200 -0.038 0.000 2.160 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 108 E C 2.834 179.433 176.600 -0.001 0.000 0.991 108 E CA 2.085 58.471 56.400 -0.024 0.000 0.810 108 E CB -0.159 29.525 29.700 -0.027 0.000 0.742 108 E HN 0.836 nan 8.360 nan 0.000 0.466 109 T N -2.013 112.541 114.554 -0.000 0.000 2.867 109 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 109 T C 2.032 176.760 174.700 0.047 0.000 1.057 109 T CA 1.084 63.194 62.100 0.017 0.000 1.136 109 T CB -0.509 68.364 68.868 0.007 0.000 0.874 109 T HN 0.197 nan 8.240 nan 0.000 0.466 110 G N 0.887 109.716 108.800 0.048 0.000 2.408 110 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.217 110 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.217 110 G C 1.570 176.573 174.900 0.172 0.000 1.150 110 G CA 0.816 45.974 45.100 0.096 0.000 0.776 110 G HN 0.511 nan 8.290 nan 0.000 0.542 111 V N 1.373 121.339 119.914 0.087 0.000 3.041 111 V HA 0.043 4.162 4.120 -0.001 0.000 0.260 111 V C 3.142 179.364 176.094 0.214 0.000 1.105 111 V CA 1.182 63.551 62.300 0.115 0.000 1.125 111 V CB -0.333 31.462 31.823 -0.047 0.000 0.730 111 V HN 0.451 nan 8.190 nan 0.000 0.479 112 A N 1.162 124.060 122.820 0.129 0.000 1.948 112 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 112 A C 2.297 179.927 177.584 0.077 0.000 1.177 112 A CA 2.027 54.114 52.037 0.084 0.000 0.636 112 A CB -0.987 18.041 19.000 0.047 0.000 0.815 112 A HN 0.559 nan 8.150 nan 0.000 0.449 113 G N -2.649 106.196 108.800 0.074 0.000 2.848 113 G HA2 0.131 4.090 3.960 -0.001 0.000 0.208 113 G HA3 0.131 4.090 3.960 -0.001 0.000 0.208 113 G C 0.634 175.418 174.900 -0.193 0.000 1.152 113 G CA 0.204 45.260 45.100 -0.073 0.000 0.789 113 G HN 0.423 nan 8.290 nan 0.000 0.531 114 F N 1.126 121.065 119.950 -0.018 0.000 2.660 114 F HA 0.192 4.718 4.527 -0.003 0.000 0.297 114 F C 2.223 178.002 175.800 -0.034 0.000 1.132 114 F CA -0.096 57.887 58.000 -0.028 0.000 1.372 114 F CB 0.074 39.038 39.000 -0.061 0.000 1.003 114 F HN -0.039 nan 8.300 nan 0.000 0.524 115 T N -0.345 114.250 114.554 0.069 0.000 2.653 115 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 115 T C 1.932 176.645 174.700 0.021 0.000 1.035 115 T CA 1.823 63.945 62.100 0.036 0.000 1.154 115 T CB -0.145 68.728 68.868 0.008 0.000 0.862 115 T HN 0.274 nan 8.240 nan 0.000 0.441 116 N N 0.841 119.543 118.700 0.004 0.000 2.188 116 N HA 0.010 4.749 4.740 -0.001 0.000 0.184 116 N C 2.219 177.733 175.510 0.007 0.000 1.018 116 N CA 0.835 53.881 53.050 -0.006 0.000 0.858 116 N CB -0.535 37.939 38.487 -0.022 0.000 0.989 116 N HN 0.264 nan 8.380 nan 0.000 0.426 117 S N 1.131 116.859 115.700 0.047 0.000 2.359 117 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 117 S C 1.930 176.524 174.600 -0.010 0.000 1.035 117 S CA 0.688 58.921 58.200 0.055 0.000 1.018 117 S CB -0.184 63.133 63.200 0.195 0.000 0.876 117 S HN 0.107 nan 8.310 nan 0.000 0.448 118 L N 1.559 122.787 121.223 0.009 0.000 2.046 118 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 118 L C 2.423 179.276 176.870 -0.027 0.000 1.077 118 L CA 1.570 56.399 54.840 -0.019 0.000 0.747 118 L CB -0.818 41.249 42.059 0.015 0.000 0.896 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 R N -0.716 119.771 120.500 -0.022 0.000 2.083 119 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 119 R C 2.266 178.526 176.300 -0.067 0.000 1.137 119 R CA 1.774 57.852 56.100 -0.036 0.000 0.951 119 R CB -0.206 30.076 30.300 -0.030 0.000 0.851 119 R HN 0.268 nan 8.270 nan 0.000 0.434 120 M N 0.407 119.965 119.600 -0.069 0.000 2.159 120 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 120 M C 2.234 178.436 176.300 -0.164 0.000 1.063 120 M CA 1.462 56.699 55.300 -0.106 0.000 1.110 120 M CB -0.182 32.376 32.600 -0.071 0.000 1.374 120 M HN 0.209 nan 8.290 nan 0.000 0.411 121 L N -0.302 120.855 121.223 -0.110 0.000 2.046 121 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 121 L C 2.650 179.455 176.870 -0.107 0.000 1.077 121 L CA 1.506 56.310 54.840 -0.060 0.000 0.747 121 L CB -0.675 41.359 42.059 -0.042 0.000 0.896 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 Q N -0.125 119.628 119.800 -0.079 0.000 2.170 122 Q HA -0.241 4.098 4.340 -0.001 0.000 0.203 122 Q C 2.116 178.030 176.000 -0.143 0.000 0.976 122 Q CA 1.404 57.167 55.803 -0.068 0.000 0.858 122 Q CB 0.094 28.813 28.738 -0.033 0.000 0.907 122 Q HN 0.530 nan 8.270 nan 0.000 0.433 123 Q N -0.029 119.654 119.800 -0.194 0.000 2.435 123 Q HA -0.039 4.300 4.340 -0.001 0.000 0.207 123 Q C -0.284 175.477 176.000 -0.398 0.000 0.956 123 Q CA 0.520 56.186 55.803 -0.229 0.000 0.917 123 Q CB 0.316 28.942 28.738 -0.186 0.000 0.997 123 Q HN 0.209 nan 8.270 nan 0.000 0.497 124 K N 0.274 120.262 120.400 -0.685 0.000 3.117 124 K HA -0.195 4.125 4.320 -0.001 0.000 0.269 124 K C -0.791 175.023 176.600 -1.310 0.000 1.098 124 K CA 0.468 55.865 56.287 -1.483 0.000 0.785 124 K CB -1.327 30.618 32.500 -0.925 0.000 1.242 124 K HN 0.271 nan 8.250 nan 0.000 0.491 125 R N 0.319 120.368 120.500 -0.751 0.000 3.235 125 R HA 0.080 4.420 4.340 -0.001 0.000 0.232 125 R C 0.684 176.851 176.300 -0.222 0.000 1.475 125 R CA -0.249 55.610 56.100 -0.402 0.000 1.405 125 R CB -0.188 29.981 30.300 -0.218 0.000 1.266 125 R HN 0.299 nan 8.270 nan 0.000 0.650 126 W N 0.707 122.011 121.300 0.006 0.000 2.355 126 W HA -0.156 4.504 4.660 0.000 0.000 0.309 126 W C 1.267 177.802 176.519 0.025 0.000 1.206 126 W CA 0.369 57.727 57.345 0.021 0.000 1.284 126 W CB 0.042 29.522 29.460 0.033 0.000 1.145 126 W HN 0.387 nan 8.180 nan 0.000 0.502 127 D N 0.254 120.788 120.400 0.223 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 127 D C 1.789 178.141 176.300 0.086 0.000 0.982 127 D CA 1.508 55.589 54.000 0.136 0.000 0.828 127 D CB -0.466 40.390 40.800 0.094 0.000 0.967 127 D HN 0.243 nan 8.370 nan 0.000 0.464 128 E N 0.454 120.684 120.200 0.049 0.000 2.077 128 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 128 E C 2.114 178.734 176.600 0.032 0.000 0.989 128 E CA 1.017 57.429 56.400 0.020 0.000 0.800 128 E CB -0.104 29.586 29.700 -0.016 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.587 124.435 122.820 0.047 0.000 1.883 129 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 129 A C 2.417 180.059 177.584 0.097 0.000 1.186 129 A CA 1.941 54.013 52.037 0.057 0.000 0.624 129 A CB -0.824 18.221 19.000 0.075 0.000 0.822 129 A HN 0.309 nan 8.150 nan 0.000 0.444 130 A N -0.680 122.223 122.820 0.137 0.000 1.902 130 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 130 A C 2.251 179.887 177.584 0.086 0.000 1.181 130 A CA 1.848 53.974 52.037 0.149 0.000 0.623 130 A CB -1.001 18.093 19.000 0.157 0.000 0.818 130 A HN 0.421 nan 8.150 nan 0.000 0.443 131 V N 1.135 121.078 119.914 0.048 0.000 2.287 131 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 131 V C 2.514 178.608 176.094 -0.001 0.000 1.053 131 V CA 2.213 64.513 62.300 0.000 0.000 1.027 131 V CB -0.959 30.864 31.823 -0.001 0.000 0.646 131 V HN 0.746 nan 8.190 nan 0.000 0.447 132 N N 0.098 118.817 118.700 0.032 0.000 2.120 132 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 132 N C 1.909 177.487 175.510 0.113 0.000 1.024 132 N CA 1.418 54.494 53.050 0.043 0.000 0.852 132 N CB -0.077 38.432 38.487 0.037 0.000 1.003 132 N HN 0.426 nan 8.380 nan 0.000 0.424 133 L N 0.806 122.148 121.223 0.198 0.000 2.127 133 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 133 L C 2.456 179.578 176.870 0.421 0.000 1.089 133 L CA 1.222 56.316 54.840 0.424 0.000 0.757 133 L CB -0.341 41.982 42.059 0.440 0.000 0.899 133 L HN 0.182 nan 8.230 nan 0.000 0.434 134 A N -0.607 122.260 122.820 0.079 0.000 2.119 134 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 134 A C 1.314 178.778 177.584 -0.200 0.000 1.153 134 A CA 0.632 52.469 52.037 -0.333 0.000 0.692 134 A CB -0.242 18.266 19.000 -0.819 0.000 0.799 134 A HN 0.255 nan 8.150 nan 0.000 0.458 135 K N 1.839 122.220 120.400 -0.032 0.000 2.502 135 K HA 0.226 4.545 4.320 -0.001 0.000 0.244 135 K C -0.587 176.037 176.600 0.040 0.000 1.249 135 K CA 0.240 56.520 56.287 -0.012 0.000 1.193 135 K CB -0.202 32.280 32.500 -0.030 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.266 114.517 115.700 0.137 0.000 2.547 136 S HA 0.274 4.743 4.470 -0.001 0.000 0.270 136 S C 0.535 175.287 174.600 0.254 0.000 1.150 136 S CA -1.170 57.148 58.200 0.196 0.000 0.850 136 S CB 1.991 65.465 63.200 0.456 0.000 1.118 136 S HN 0.456 nan 8.310 nan 0.000 0.461 137 R N 0.034 120.663 120.500 0.215 0.000 2.103 137 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 137 R C 1.880 178.359 176.300 0.300 0.000 1.142 137 R CA 2.347 58.574 56.100 0.211 0.000 0.960 137 R CB -0.515 29.890 30.300 0.174 0.000 0.858 137 R HN 0.813 nan 8.270 nan 0.000 0.439 138 W N 0.598 122.040 121.300 0.236 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.934 178.586 176.519 0.222 0.000 1.241 138 W CA 2.059 59.554 57.345 0.250 0.000 1.264 138 W CB -1.063 28.614 29.460 0.363 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.604 121.853 120.300 -0.085 0.000 2.145 139 Y HA -0.277 4.272 4.550 -0.001 0.000 0.286 139 Y C 2.274 178.064 175.900 -0.182 0.000 1.145 139 Y CA 2.807 60.697 58.100 -0.350 0.000 1.148 139 Y CB -1.050 37.321 38.460 -0.149 0.000 0.981 139 Y HN 0.031 nan 8.280 nan 0.000 0.507 140 N N -0.502 118.254 118.700 0.093 0.000 2.166 140 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 140 N C 1.674 177.140 175.510 -0.073 0.000 1.019 140 N CA 1.594 54.657 53.050 0.021 0.000 0.856 140 N CB -0.105 38.443 38.487 0.102 0.000 0.993 140 N HN 0.392 nan 8.380 nan 0.000 0.426 141 Q N -0.631 119.145 119.800 -0.040 0.000 2.163 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.198 141 Q C 0.479 176.423 176.000 -0.094 0.000 0.954 141 Q CA 1.060 56.842 55.803 -0.035 0.000 0.851 141 Q CB -0.016 28.745 28.738 0.037 0.000 0.928 141 Q HN 0.447 nan 8.270 nan 0.000 0.459 142 T N -1.635 112.813 114.554 -0.178 0.000 3.401 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.341 142 T C -2.285 172.160 174.700 -0.425 0.000 1.674 142 T CA -1.573 60.394 62.100 -0.221 0.000 1.600 142 T CB 1.338 70.145 68.868 -0.102 0.000 0.974 142 T HN -0.091 nan 8.240 nan 0.000 0.672 143 P HA -0.049 nan 4.420 nan 0.000 0.217 143 P C 1.137 178.130 177.300 -0.511 0.000 1.151 143 P CA 0.963 63.600 63.100 -0.771 0.000 0.828 143 P CB 0.244 31.528 31.700 -0.693 0.000 0.788 144 N N -0.110 118.408 118.700 -0.304 0.000 2.142 144 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 144 N C 2.005 177.414 175.510 -0.169 0.000 1.023 144 N CA 0.919 53.850 53.050 -0.199 0.000 0.852 144 N CB -0.833 37.571 38.487 -0.138 0.000 0.998 144 N HN 0.133 nan 8.380 nan 0.000 0.424 145 R N 0.699 121.111 120.500 -0.147 0.000 2.066 145 R HA 0.007 4.346 4.340 -0.001 0.000 0.232 145 R C 1.917 178.179 176.300 -0.062 0.000 1.131 145 R CA 1.331 57.401 56.100 -0.050 0.000 0.955 145 R CB -0.252 30.070 30.300 0.038 0.000 0.851 145 R HN 0.187 nan 8.270 nan 0.000 0.432 146 A N 1.360 123.982 122.820 -0.331 0.000 1.908 146 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 146 A C 2.035 179.535 177.584 -0.140 0.000 1.181 146 A CA 1.624 53.302 52.037 -0.598 0.000 0.627 146 A CB -0.356 17.866 19.000 -1.297 0.000 0.818 146 A HN 0.336 nan 8.150 nan 0.000 0.445 147 K N -0.702 119.631 120.400 -0.111 0.000 2.063 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 147 K C 2.364 178.978 176.600 0.023 0.000 1.048 147 K CA 1.505 57.808 56.287 0.027 0.000 0.928 147 K CB -0.197 32.293 32.500 -0.016 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.365 120.839 120.500 -0.044 0.000 2.073 148 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 148 R C 2.338 178.706 176.300 0.113 0.000 1.134 148 R CA 1.417 57.455 56.100 -0.104 0.000 0.952 148 R CB -0.540 29.530 30.300 -0.382 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.445 121.502 119.914 0.238 0.000 2.343 149 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 149 V C 2.288 178.550 176.094 0.281 0.000 1.051 149 V CA 1.722 64.203 62.300 0.301 0.000 1.036 149 V CB -0.385 31.742 31.823 0.507 0.000 0.654 149 V HN 0.275 nan 8.190 nan 0.000 0.451 150 I N -0.166 120.629 120.570 0.375 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.551 178.812 176.117 0.241 0.000 1.100 150 I CA 1.817 63.354 61.300 0.395 0.000 1.374 150 I CB -0.608 37.588 38.000 0.327 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N 0.110 114.747 114.554 0.138 0.000 2.759 151 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 151 T C 1.875 176.578 174.700 0.005 0.000 1.042 151 T CA 2.045 64.183 62.100 0.065 0.000 1.140 151 T CB -0.346 68.540 68.868 0.029 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.650 116.192 114.554 -0.020 0.000 2.708 152 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 152 T C 1.574 176.103 174.700 -0.286 0.000 1.037 152 T CA 1.032 63.009 62.100 -0.204 0.000 1.146 152 T CB -0.503 68.212 68.868 -0.254 0.000 0.865 152 T HN 0.261 nan 8.240 nan 0.000 0.435 153 F N 1.312 121.196 119.950 -0.110 0.000 2.171 153 F HA 0.063 4.590 4.527 -0.001 0.000 0.300 153 F C 2.581 178.245 175.800 -0.226 0.000 1.090 153 F CA 0.648 58.559 58.000 -0.149 0.000 1.293 153 F CB -0.435 38.588 39.000 0.039 0.000 1.013 153 F HN -0.005 nan 8.300 nan 0.000 0.486 154 R N -0.063 120.497 120.500 0.101 0.000 2.075 154 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 154 R C 2.100 178.318 176.300 -0.137 0.000 1.126 154 R CA 2.034 58.176 56.100 0.071 0.000 0.963 154 R CB -0.350 30.019 30.300 0.115 0.000 0.858 154 R HN 0.411 nan 8.270 nan 0.000 0.435 155 T N -4.428 110.012 114.554 -0.191 0.000 3.023 155 T HA 0.190 4.539 4.350 -0.001 0.000 0.249 155 T C 1.282 175.781 174.700 -0.337 0.000 1.050 155 T CA 0.524 62.497 62.100 -0.212 0.000 1.088 155 T CB 0.543 69.338 68.868 -0.121 0.000 0.946 155 T HN 0.375 nan 8.240 nan 0.000 0.480 156 G N 2.029 110.563 108.800 -0.442 0.000 2.198 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 156 G C 0.212 174.865 174.900 -0.411 0.000 1.025 156 G CA 0.788 45.601 45.100 -0.479 0.000 0.769 156 G HN 1.245 nan 8.290 nan 0.000 0.507 157 T N -4.567 109.768 114.554 -0.365 0.000 2.926 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.289 157 T C 0.441 174.939 174.700 -0.337 0.000 1.054 157 T CA -0.601 61.325 62.100 -0.291 0.000 1.015 157 T CB 1.398 70.203 68.868 -0.105 0.000 1.167 157 T HN 0.291 nan 8.240 nan 0.000 0.526 158 W N 0.268 121.568 121.300 0.000 0.000 3.400 158 W HA 0.250 4.910 4.660 -0.001 0.000 0.347 158 W C 0.822 177.398 176.519 0.094 0.000 1.218 158 W CA -0.589 56.794 57.345 0.062 0.000 1.837 158 W CB -0.007 29.473 29.460 0.033 0.000 1.067 158 W HN 0.740 nan 8.180 nan 0.000 0.701 159 D N 0.871 121.387 120.400 0.194 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 159 D C 2.227 178.585 176.300 0.096 0.000 0.995 159 D CA 1.695 55.768 54.000 0.121 0.000 0.846 159 D CB -0.443 40.387 40.800 0.051 0.000 0.941 159 D HN 0.181 nan 8.370 nan 0.000 0.456 160 A N -1.038 121.833 122.820 0.086 0.000 2.168 160 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 160 A C 1.202 178.640 177.584 -0.244 0.000 1.152 160 A CA 0.806 52.788 52.037 -0.092 0.000 0.716 160 A CB -0.369 18.529 19.000 -0.170 0.000 0.794 160 A HN 0.301 nan 8.150 nan 0.000 0.465 161 Y N -1.419 118.955 120.300 0.124 0.000 2.430 161 Y HA 0.186 4.735 4.550 -0.001 0.000 0.254 161 Y C 1.996 177.925 175.900 0.048 0.000 1.088 161 Y CA 0.032 58.189 58.100 0.095 0.000 1.267 161 Y CB 0.304 38.850 38.460 0.143 0.000 1.204 161 Y HN 0.097 nan 8.280 nan 0.000 0.515 162 K N 0.466 120.985 120.400 0.200 0.000 2.113 162 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 162 K C 1.368 178.003 176.600 0.059 0.000 1.047 162 K CA 1.690 58.045 56.287 0.112 0.000 0.928 162 K CB -0.137 32.428 32.500 0.108 0.000 0.716 162 K HN 0.101 nan 8.250 nan 0.000 0.446 163 N N 0.412 119.139 118.700 0.045 0.000 2.461 163 N HA 0.045 4.785 4.740 -0.001 0.000 0.188 163 N C -0.193 175.323 175.510 0.010 0.000 1.134 163 N CA 0.258 53.319 53.050 0.018 0.000 0.878 163 N CB 0.273 38.762 38.487 0.004 0.000 0.972 163 N HN 0.033 nan 8.380 nan 0.000 0.456 164 L N 0.000 121.238 121.223 0.025 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.072 42.059 0.022 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502