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 3d9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAVKTFNSE LYSLNDYKPP ISKAKMTQIT KAAIKAIKFY KHVVQSVEKF DATA SEQUENCE IQKCKPEYKV PGLYVIDSIV RQSRHQFGQE KDVFAPRFSN NIISTFQNLY DATA SEQUENCE RCPGDDKSKI VRVLNLWQKN NVFKSEIIQP LLDMAAALEH H 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 0.000 176.119 176.300 -0.302 0.000 1.140 1 M CA 0.000 54.967 55.300 -0.555 0.000 0.988 1 M CB 0.000 32.112 32.600 -0.813 0.000 1.302 2 E N 1.791 121.930 120.200 -0.102 0.000 2.047 2 E HA -0.072 4.274 4.350 -0.006 0.000 0.191 2 E C 1.873 178.484 176.600 0.018 0.000 0.987 2 E CA 2.283 58.668 56.400 -0.025 0.000 0.799 2 E CB 0.277 29.989 29.700 0.020 0.000 0.752 2 E HN 0.606 nan 8.360 nan 0.000 0.449 3 A N 0.575 123.447 122.820 0.086 0.000 1.917 3 A HA -0.185 4.132 4.320 -0.006 0.000 0.219 3 A C 2.478 180.158 177.584 0.160 0.000 1.182 3 A CA 1.795 53.929 52.037 0.161 0.000 0.633 3 A CB -0.889 18.276 19.000 0.275 0.000 0.819 3 A HN 0.248 nan 8.150 nan 0.000 0.448 4 V N 0.068 120.018 119.914 0.059 0.000 2.343 4 V HA -0.270 3.847 4.120 -0.006 0.000 0.247 4 V C 2.398 178.567 176.094 0.126 0.000 1.051 4 V CA 2.326 64.681 62.300 0.092 0.000 1.036 4 V CB -0.668 31.080 31.823 -0.125 0.000 0.654 4 V HN 0.559 nan 8.190 nan 0.000 0.451 5 K N -0.271 120.145 120.400 0.027 0.000 2.148 5 K HA -0.126 4.191 4.320 -0.006 0.000 0.204 5 K C 2.185 178.811 176.600 0.043 0.000 1.050 5 K CA 1.737 58.034 56.287 0.018 0.000 0.942 5 K CB -0.359 32.128 32.500 -0.022 0.000 0.724 5 K HN 0.475 nan 8.250 nan 0.000 0.446 6 T N 1.091 115.693 114.554 0.079 0.000 2.812 6 T HA -0.116 4.230 4.350 -0.006 0.000 0.264 6 T C 1.426 176.196 174.700 0.116 0.000 1.042 6 T CA 0.888 63.040 62.100 0.087 0.000 1.140 6 T CB -0.308 68.621 68.868 0.102 0.000 0.870 6 T HN 0.180 nan 8.240 nan 0.000 0.445 7 F N 3.234 123.218 119.950 0.056 0.000 2.095 7 F HA -0.177 4.345 4.527 -0.007 0.000 0.298 7 F C 2.023 177.856 175.800 0.054 0.000 1.104 7 F CA 1.202 59.240 58.000 0.063 0.000 1.232 7 F CB -0.618 38.439 39.000 0.095 0.000 0.987 7 F HN 0.025 nan 8.300 nan 0.000 0.475 8 N N 0.288 118.913 118.700 -0.126 0.000 2.104 8 N HA -0.180 4.557 4.740 -0.006 0.000 0.190 8 N C 2.114 177.533 175.510 -0.152 0.000 1.024 8 N CA 1.662 54.607 53.050 -0.175 0.000 0.853 8 N CB -0.805 37.676 38.487 -0.009 0.000 1.008 8 N HN 0.288 nan 8.380 nan 0.000 0.424 9 S N 0.943 116.594 115.700 -0.082 0.000 2.359 9 S HA -0.112 4.354 4.470 -0.006 0.000 0.224 9 S C 1.683 176.251 174.600 -0.054 0.000 1.035 9 S CA 1.004 59.182 58.200 -0.036 0.000 1.018 9 S CB -0.128 63.066 63.200 -0.010 0.000 0.876 9 S HN 0.340 nan 8.310 nan 0.000 0.448 10 E N 0.811 120.937 120.200 -0.122 0.000 2.051 10 E HA -0.081 4.266 4.350 -0.006 0.000 0.192 10 E C 2.151 178.612 176.600 -0.231 0.000 0.991 10 E CA 0.602 56.927 56.400 -0.125 0.000 0.799 10 E CB -0.618 29.031 29.700 -0.085 0.000 0.748 10 E HN 0.319 nan 8.360 nan 0.000 0.449 11 L N 0.310 121.248 121.223 -0.476 0.000 1.970 11 L HA -0.220 4.116 4.340 -0.006 0.000 0.212 11 L C 2.361 178.961 176.870 -0.451 0.000 1.071 11 L CA 1.816 56.301 54.840 -0.592 0.000 0.751 11 L CB -1.070 40.480 42.059 -0.849 0.000 0.889 11 L HN 0.128 nan 8.230 nan 0.000 0.432 12 Y N 0.043 120.157 120.300 -0.309 0.000 2.333 12 Y HA -0.240 4.307 4.550 -0.005 0.000 0.290 12 Y C 2.750 178.602 175.900 -0.081 0.000 1.144 12 Y CA 1.626 59.657 58.100 -0.115 0.000 1.228 12 Y CB -0.233 38.198 38.460 -0.048 0.000 0.985 12 Y HN 0.516 nan 8.280 nan 0.000 0.542 13 S N -0.603 115.100 115.700 0.004 0.000 2.547 13 S HA -0.149 4.317 4.470 -0.006 0.000 0.235 13 S C 1.855 176.506 174.600 0.085 0.000 0.980 13 S CA 0.817 59.050 58.200 0.054 0.000 0.941 13 S CB -0.872 62.398 63.200 0.117 0.000 0.763 13 S HN 0.562 nan 8.310 nan 0.000 0.532 14 L N 1.641 122.830 121.223 -0.057 0.000 2.081 14 L HA -0.155 4.181 4.340 -0.006 0.000 0.212 14 L C 2.320 179.146 176.870 -0.075 0.000 1.080 14 L CA 1.298 56.134 54.840 -0.007 0.000 0.754 14 L CB -0.794 41.154 42.059 -0.185 0.000 0.893 14 L HN 0.392 nan 8.230 nan 0.000 0.433 15 N N -0.066 118.407 118.700 -0.379 0.000 2.430 15 N HA -0.168 4.569 4.740 -0.006 0.000 0.186 15 N C 0.969 176.406 175.510 -0.120 0.000 1.032 15 N CA 1.080 53.860 53.050 -0.450 0.000 0.893 15 N CB -0.202 37.934 38.487 -0.585 0.000 0.957 15 N HN 0.445 nan 8.380 nan 0.000 0.442 16 D N -0.715 119.623 120.400 -0.103 0.000 2.340 16 D HA 0.006 4.643 4.640 -0.006 0.000 0.220 16 D C -0.280 175.781 176.300 -0.398 0.000 1.039 16 D CA 0.413 54.262 54.000 -0.251 0.000 0.866 16 D CB 0.275 40.845 40.800 -0.384 0.000 0.913 16 D HN 0.240 nan 8.370 nan 0.000 0.523 17 Y N 0.588 120.944 120.300 0.094 0.000 2.446 17 Y HA 0.252 4.800 4.550 -0.004 0.000 0.345 17 Y C 0.426 176.429 175.900 0.172 0.000 0.984 17 Y CA -1.111 57.056 58.100 0.111 0.000 1.058 17 Y CB 1.703 40.216 38.460 0.088 0.000 1.220 17 Y HN -0.413 nan 8.280 nan 0.000 0.455 18 K N 4.646 125.184 120.400 0.230 0.000 2.297 18 K HA 0.384 4.701 4.320 -0.006 0.000 0.286 18 K C -2.699 173.952 176.600 0.085 0.000 1.053 18 K CA -1.659 54.693 56.287 0.108 0.000 0.940 18 K CB 0.589 33.121 32.500 0.053 0.000 1.019 18 K HN 0.306 nan 8.250 nan 0.000 0.475 19 P HA 0.040 nan 4.420 nan 0.000 0.267 19 P C -2.455 174.837 177.300 -0.013 0.000 1.200 19 P CA -0.850 62.237 63.100 -0.022 0.000 0.772 19 P CB -0.038 31.577 31.700 -0.141 0.000 0.855 20 P HA 0.143 nan 4.420 nan 0.000 0.271 20 P C -0.379 176.954 177.300 0.055 0.000 1.216 20 P CA 0.109 63.235 63.100 0.042 0.000 0.771 20 P CB 0.450 32.176 31.700 0.043 0.000 0.864 21 I N 1.942 122.557 120.570 0.076 0.000 2.529 21 I HA 0.037 4.204 4.170 -0.006 0.000 0.284 21 I C 1.474 177.584 176.117 -0.011 0.000 1.082 21 I CA -0.110 61.211 61.300 0.034 0.000 1.406 21 I CB 0.551 38.588 38.000 0.062 0.000 1.405 21 I HN 0.452 nan 8.210 nan 0.000 0.548 22 S N 5.617 121.267 115.700 -0.083 0.000 2.585 22 S HA 0.108 4.575 4.470 -0.006 0.000 0.273 22 S C 1.159 175.708 174.600 -0.085 0.000 1.339 22 S CA -0.520 57.630 58.200 -0.084 0.000 1.028 22 S CB 1.321 64.454 63.200 -0.112 0.000 0.906 22 S HN 0.745 nan 8.310 nan 0.000 0.528 23 K N 1.738 122.096 120.400 -0.071 0.000 2.074 23 K HA -0.219 4.097 4.320 -0.006 0.000 0.209 23 K C 2.121 178.679 176.600 -0.070 0.000 1.048 23 K CA 1.659 57.904 56.287 -0.071 0.000 0.926 23 K CB -0.957 31.505 32.500 -0.063 0.000 0.713 23 K HN 0.799 nan 8.250 nan 0.000 0.444 24 A N 1.410 124.186 122.820 -0.073 0.000 1.902 24 A HA -0.195 4.122 4.320 -0.006 0.000 0.217 24 A C 2.062 179.591 177.584 -0.091 0.000 1.181 24 A CA 2.025 54.020 52.037 -0.070 0.000 0.623 24 A CB -0.521 18.442 19.000 -0.062 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 K N -0.889 119.419 120.400 -0.152 0.000 2.103 25 K HA -0.033 4.284 4.320 -0.006 0.000 0.204 25 K C 1.792 178.323 176.600 -0.115 0.000 1.052 25 K CA 1.778 57.947 56.287 -0.197 0.000 0.945 25 K CB -0.468 31.777 32.500 -0.425 0.000 0.722 25 K HN 0.275 nan 8.250 nan 0.000 0.443 26 M N 0.635 120.184 119.600 -0.087 0.000 2.117 26 M HA -0.100 4.377 4.480 -0.006 0.000 0.262 26 M C 1.708 177.996 176.300 -0.020 0.000 1.065 26 M CA 1.857 57.133 55.300 -0.040 0.000 1.114 26 M CB -0.792 31.789 32.600 -0.032 0.000 1.361 26 M HN 0.219 nan 8.290 nan 0.000 0.408 27 T N 0.091 114.627 114.554 -0.030 0.000 2.684 27 T HA -0.203 4.144 4.350 -0.006 0.000 0.267 27 T C 1.773 176.477 174.700 0.007 0.000 1.036 27 T CA 1.739 63.831 62.100 -0.014 0.000 1.148 27 T CB -0.218 68.635 68.868 -0.024 0.000 0.863 27 T HN 0.512 nan 8.240 nan 0.000 0.436 28 Q N 0.116 119.915 119.800 -0.001 0.000 2.061 28 Q HA -0.064 4.273 4.340 -0.006 0.000 0.204 28 Q C 2.399 178.430 176.000 0.051 0.000 0.984 28 Q CA 1.384 57.199 55.803 0.019 0.000 0.846 28 Q CB -0.399 28.339 28.738 -0.000 0.000 0.902 28 Q HN 0.534 nan 8.270 nan 0.000 0.421 29 I N 0.151 120.743 120.570 0.038 0.000 2.163 29 I HA -0.298 3.869 4.170 -0.006 0.000 0.243 29 I C 2.242 178.478 176.117 0.198 0.000 1.085 29 I CA 1.347 62.702 61.300 0.091 0.000 1.347 29 I CB -0.470 37.543 38.000 0.022 0.000 1.044 29 I HN 0.220 nan 8.210 nan 0.000 0.408 30 T N 0.384 115.005 114.554 0.112 0.000 2.737 30 T HA -0.165 4.182 4.350 -0.006 0.000 0.265 30 T C 1.909 176.656 174.700 0.078 0.000 1.038 30 T CA 1.195 63.341 62.100 0.076 0.000 1.144 30 T CB -0.176 68.711 68.868 0.032 0.000 0.866 30 T HN 0.252 nan 8.240 nan 0.000 0.434 31 K N 1.128 121.575 120.400 0.079 0.000 2.074 31 K HA -0.093 4.224 4.320 -0.006 0.000 0.209 31 K C 2.594 179.269 176.600 0.125 0.000 1.048 31 K CA 1.403 57.743 56.287 0.087 0.000 0.926 31 K CB -0.327 32.213 32.500 0.067 0.000 0.713 31 K HN 0.305 nan 8.250 nan 0.000 0.444 32 A N 1.083 124.004 122.820 0.169 0.000 1.898 32 A HA -0.097 4.220 4.320 -0.006 0.000 0.216 32 A C 2.327 180.059 177.584 0.248 0.000 1.181 32 A CA 1.790 53.971 52.037 0.239 0.000 0.620 32 A CB -0.690 18.491 19.000 0.302 0.000 0.819 32 A HN 0.352 nan 8.150 nan 0.000 0.442 33 A N 0.019 122.941 122.820 0.170 0.000 1.902 33 A HA -0.048 4.268 4.320 -0.006 0.000 0.217 33 A C 2.013 179.601 177.584 0.007 0.000 1.181 33 A CA 1.559 53.466 52.037 -0.216 0.000 0.623 33 A CB -0.467 18.233 19.000 -0.500 0.000 0.818 33 A HN 0.416 nan 8.150 nan 0.000 0.443 34 I N -0.031 120.591 120.570 0.086 0.000 2.226 34 I HA -0.210 3.957 4.170 -0.006 0.000 0.245 34 I C 2.134 178.395 176.117 0.239 0.000 1.100 34 I CA 1.574 63.016 61.300 0.236 0.000 1.374 34 I CB -1.230 36.922 38.000 0.254 0.000 1.057 34 I HN 0.364 nan 8.210 nan 0.000 0.413 35 K N 0.892 121.403 120.400 0.185 0.000 2.281 35 K HA -0.074 4.242 4.320 -0.006 0.000 0.203 35 K C 1.545 178.249 176.600 0.173 0.000 1.046 35 K CA 1.269 57.657 56.287 0.168 0.000 0.938 35 K CB -0.105 32.483 32.500 0.146 0.000 0.737 35 K HN 0.279 nan 8.250 nan 0.000 0.458 36 A N 0.791 123.726 122.820 0.191 0.000 2.462 36 A HA 0.130 4.447 4.320 -0.006 0.000 0.261 36 A C 1.487 179.194 177.584 0.205 0.000 1.323 36 A CA -0.211 51.966 52.037 0.234 0.000 0.913 36 A CB -0.448 18.695 19.000 0.238 0.000 1.028 36 A HN 0.254 nan 8.150 nan 0.000 0.511 37 I N -0.505 120.150 120.570 0.143 0.000 2.423 37 I HA -0.245 3.922 4.170 -0.006 0.000 0.254 37 I C 2.284 178.363 176.117 -0.064 0.000 1.151 37 I CA 1.625 62.948 61.300 0.039 0.000 1.421 37 I CB 0.030 37.969 38.000 -0.101 0.000 1.079 37 I HN 0.442 nan 8.210 nan 0.000 0.431 38 K N 0.681 120.977 120.400 -0.173 0.000 2.152 38 K HA -0.182 4.134 4.320 -0.006 0.000 0.206 38 K C 0.471 176.752 176.600 -0.531 0.000 1.048 38 K CA 1.450 57.484 56.287 -0.422 0.000 0.933 38 K CB -0.107 31.977 32.500 -0.695 0.000 0.721 38 K HN 0.333 nan 8.250 nan 0.000 0.447 39 F N 1.040 120.989 119.950 -0.002 0.000 2.963 39 F HA 0.166 4.689 4.527 -0.006 0.000 0.321 39 F C 0.787 176.566 175.800 -0.034 0.000 1.234 39 F CA -1.168 56.817 58.000 -0.026 0.000 1.296 39 F CB -0.302 38.653 39.000 -0.074 0.000 0.981 39 F HN 0.040 nan 8.300 nan 0.000 0.507 40 Y N -0.300 119.965 120.300 -0.058 0.000 2.256 40 Y HA -0.160 4.387 4.550 -0.006 0.000 0.288 40 Y C 1.818 177.620 175.900 -0.164 0.000 1.155 40 Y CA 1.077 59.019 58.100 -0.262 0.000 1.203 40 Y CB -0.674 37.251 38.460 -0.893 0.000 0.980 40 Y HN 0.033 nan 8.280 nan 0.000 0.530 41 K N -0.216 119.706 120.400 -0.797 0.000 2.057 41 K HA -0.164 4.152 4.320 -0.006 0.000 0.207 41 K C 1.744 178.177 176.600 -0.278 0.000 1.049 41 K CA 1.918 57.865 56.287 -0.567 0.000 0.931 41 K CB -0.384 31.730 32.500 -0.643 0.000 0.714 41 K HN 0.503 nan 8.250 nan 0.000 0.440 42 H N -0.069 118.935 119.070 -0.110 0.000 2.389 42 H HA -0.068 4.485 4.556 -0.006 0.000 0.299 42 H C 2.053 177.424 175.328 0.072 0.000 1.081 42 H CA 1.172 57.221 56.048 0.001 0.000 1.345 42 H CB -0.150 29.625 29.762 0.022 0.000 1.393 42 H HN -0.101 nan 8.280 nan 0.000 0.520 43 V N -0.044 119.973 119.914 0.172 0.000 2.261 43 V HA -0.245 3.872 4.120 -0.006 0.000 0.246 43 V C 2.364 178.540 176.094 0.137 0.000 1.047 43 V CA 1.644 63.982 62.300 0.065 0.000 1.015 43 V CB -0.587 31.169 31.823 -0.112 0.000 0.642 43 V HN 0.266 nan 8.190 nan 0.000 0.446 44 V N -0.229 119.692 119.914 0.011 0.000 2.332 44 V HA -0.370 3.747 4.120 -0.006 0.000 0.248 44 V C 2.438 178.572 176.094 0.068 0.000 1.055 44 V CA 2.484 64.677 62.300 -0.179 0.000 1.038 44 V CB -0.738 30.769 31.823 -0.526 0.000 0.651 44 V HN 0.654 nan 8.190 nan 0.000 0.450 45 Q N -0.061 119.764 119.800 0.040 0.000 2.030 45 Q HA -0.236 4.100 4.340 -0.006 0.000 0.204 45 Q C 2.408 178.514 176.000 0.178 0.000 0.986 45 Q CA 2.430 58.279 55.803 0.077 0.000 0.843 45 Q CB -0.201 28.529 28.738 -0.013 0.000 0.904 45 Q HN 0.622 nan 8.270 nan 0.000 0.420 46 S N -0.277 115.572 115.700 0.248 0.000 2.359 46 S HA -0.149 4.317 4.470 -0.006 0.000 0.224 46 S C 1.968 176.786 174.600 0.364 0.000 1.035 46 S CA 1.380 59.769 58.200 0.313 0.000 1.018 46 S CB -0.304 63.150 63.200 0.422 0.000 0.876 46 S HN 0.299 nan 8.310 nan 0.000 0.448 47 V N 1.761 121.946 119.914 0.451 0.000 2.295 47 V HA -0.205 3.911 4.120 -0.006 0.000 0.246 47 V C 2.318 178.654 176.094 0.403 0.000 1.049 47 V CA 1.785 64.363 62.300 0.463 0.000 1.024 47 V CB -0.700 31.489 31.823 0.611 0.000 0.648 47 V HN 0.492 nan 8.190 nan 0.000 0.447 48 E N -0.119 120.300 120.200 0.365 0.000 2.077 48 E HA -0.258 4.088 4.350 -0.006 0.000 0.193 48 E C 2.321 179.044 176.600 0.205 0.000 0.989 48 E CA 1.332 57.898 56.400 0.276 0.000 0.800 48 E CB -0.172 29.673 29.700 0.243 0.000 0.746 48 E HN 0.519 nan 8.360 nan 0.000 0.452 49 K N 0.552 121.074 120.400 0.204 0.000 2.026 49 K HA -0.199 4.118 4.320 -0.006 0.000 0.208 49 K C 2.069 178.769 176.600 0.167 0.000 1.048 49 K CA 1.234 57.618 56.287 0.162 0.000 0.929 49 K CB -0.245 32.350 32.500 0.159 0.000 0.713 49 K HN 0.055 nan 8.250 nan 0.000 0.439 50 F N 1.839 121.845 119.950 0.094 0.000 2.065 50 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 50 F C 1.950 177.768 175.800 0.029 0.000 1.112 50 F CA 1.725 59.758 58.000 0.055 0.000 1.212 50 F CB -0.273 38.753 39.000 0.043 0.000 0.975 50 F HN -0.009 nan 8.300 nan 0.000 0.476 51 I N 0.183 120.861 120.570 0.180 0.000 2.264 51 I HA -0.355 3.811 4.170 -0.006 0.000 0.248 51 I C 2.615 178.697 176.117 -0.059 0.000 1.111 51 I CA 1.799 63.121 61.300 0.037 0.000 1.382 51 I CB -0.631 37.420 38.000 0.085 0.000 1.060 51 I HN 0.379 nan 8.210 nan 0.000 0.418 52 Q N 1.104 120.897 119.800 -0.012 0.000 2.079 52 Q HA -0.228 4.109 4.340 -0.006 0.000 0.200 52 Q C 1.981 177.943 176.000 -0.062 0.000 0.974 52 Q CA 1.624 57.417 55.803 -0.018 0.000 0.840 52 Q CB 0.163 28.915 28.738 0.023 0.000 0.898 52 Q HN 0.482 nan 8.270 nan 0.000 0.430 53 K N -0.167 120.170 120.400 -0.105 0.000 2.308 53 K HA 0.067 4.384 4.320 -0.006 0.000 0.197 53 K C 1.295 177.766 176.600 -0.216 0.000 1.049 53 K CA 0.361 56.576 56.287 -0.121 0.000 0.991 53 K CB 0.172 32.630 32.500 -0.069 0.000 0.836 53 K HN 0.372 nan 8.250 nan 0.000 0.500 54 C N 2.454 121.499 119.300 -0.424 0.000 2.775 54 C HA 0.134 4.590 4.460 -0.006 0.000 0.391 54 C C 0.424 175.290 174.990 -0.206 0.000 1.295 54 C CA -1.466 57.235 59.018 -0.529 0.000 2.119 54 C CB -0.046 27.061 27.740 -1.055 0.000 2.705 54 C HN 0.276 nan 8.230 nan 0.000 0.710 55 K N 2.568 122.935 120.400 -0.054 0.000 2.380 55 K HA 0.133 4.450 4.320 -0.006 0.000 0.267 55 K C -1.608 174.996 176.600 0.007 0.000 0.990 55 K CA -0.657 55.651 56.287 0.035 0.000 0.946 55 K CB -0.058 32.524 32.500 0.136 0.000 0.937 55 K HN 0.448 nan 8.250 nan 0.000 0.491 56 P HA -0.277 nan 4.420 nan 0.000 0.216 56 P C 1.033 178.271 177.300 -0.103 0.000 1.154 56 P CA 1.461 64.523 63.100 -0.064 0.000 0.865 56 P CB 0.049 31.715 31.700 -0.057 0.000 0.789 57 E N -1.304 118.795 120.200 -0.168 0.000 2.401 57 E HA -0.194 4.153 4.350 -0.006 0.000 0.199 57 E C 0.732 177.105 176.600 -0.377 0.000 1.023 57 E CA 1.224 57.446 56.400 -0.297 0.000 0.859 57 E CB -0.826 28.630 29.700 -0.405 0.000 0.780 57 E HN 0.361 nan 8.360 nan 0.000 0.523 58 Y N 0.789 121.050 120.300 -0.065 0.000 2.458 58 Y HA 0.209 4.755 4.550 -0.007 0.000 0.256 58 Y C 1.965 177.855 175.900 -0.017 0.000 1.159 58 Y CA -0.256 57.838 58.100 -0.009 0.000 1.261 58 Y CB 0.517 38.986 38.460 0.014 0.000 1.119 58 Y HN -0.112 nan 8.280 nan 0.000 0.524 59 K N 0.002 120.401 120.400 -0.002 0.000 2.002 59 K HA -0.100 4.216 4.320 -0.006 0.000 0.209 59 K C 2.032 178.535 176.600 -0.160 0.000 1.048 59 K CA 1.275 57.513 56.287 -0.082 0.000 0.930 59 K CB -0.869 31.547 32.500 -0.141 0.000 0.714 59 K HN 0.176 nan 8.250 nan 0.000 0.438 60 V N 1.945 121.716 119.914 -0.238 0.000 2.255 60 V HA -0.185 3.931 4.120 -0.006 0.000 0.247 60 V C -0.883 174.902 176.094 -0.516 0.000 1.051 60 V CA 1.868 63.902 62.300 -0.443 0.000 1.018 60 V CB -1.364 30.176 31.823 -0.471 0.000 0.641 60 V HN 0.165 nan 8.190 nan 0.000 0.445 61 P HA -0.181 nan 4.420 nan 0.000 0.216 61 P C 1.708 179.034 177.300 0.044 0.000 1.154 61 P CA 2.074 65.162 63.100 -0.022 0.000 0.865 61 P CB -0.361 31.447 31.700 0.180 0.000 0.789 62 G N -0.233 108.636 108.800 0.115 0.000 2.418 62 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.217 62 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.217 62 G C 1.461 176.368 174.900 0.012 0.000 1.158 62 G CA 0.648 45.833 45.100 0.142 0.000 0.771 62 G HN 0.249 nan 8.290 nan 0.000 0.545 63 L N -0.525 120.625 121.223 -0.121 0.000 2.046 63 L HA -0.009 4.327 4.340 -0.006 0.000 0.208 63 L C 2.519 179.418 176.870 0.049 0.000 1.077 63 L CA 1.454 56.198 54.840 -0.159 0.000 0.747 63 L CB -0.664 41.173 42.059 -0.369 0.000 0.896 63 L HN 0.243 nan 8.230 nan 0.000 0.432 64 Y N -0.806 119.470 120.300 -0.039 0.000 2.274 64 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 64 Y C 2.658 178.568 175.900 0.018 0.000 1.145 64 Y CA 0.973 59.069 58.100 -0.007 0.000 1.203 64 Y CB -1.242 37.208 38.460 -0.017 0.000 0.984 64 Y HN 0.041 nan 8.280 nan 0.000 0.533 65 V N 0.150 120.162 119.914 0.163 0.000 2.295 65 V HA -0.310 3.806 4.120 -0.006 0.000 0.246 65 V C 2.343 178.485 176.094 0.080 0.000 1.049 65 V CA 1.819 64.183 62.300 0.106 0.000 1.024 65 V CB -0.759 31.109 31.823 0.074 0.000 0.648 65 V HN 0.286 nan 8.190 nan 0.000 0.447 66 I N 0.436 121.011 120.570 0.009 0.000 2.127 66 I HA -0.305 3.861 4.170 -0.006 0.000 0.241 66 I C 2.407 178.578 176.117 0.090 0.000 1.075 66 I CA 2.351 63.537 61.300 -0.189 0.000 1.334 66 I CB -0.573 37.222 38.000 -0.342 0.000 1.040 66 I HN 0.391 nan 8.210 nan 0.000 0.405 67 D N 0.252 120.859 120.400 0.345 0.000 2.116 67 D HA -0.235 4.401 4.640 -0.006 0.000 0.193 67 D C 2.278 178.721 176.300 0.239 0.000 0.998 67 D CA 1.864 56.155 54.000 0.485 0.000 0.836 67 D CB -0.011 41.069 40.800 0.467 0.000 0.951 67 D HN 0.148 nan 8.370 nan 0.000 0.449 68 S N -1.272 114.516 115.700 0.146 0.000 2.368 68 S HA -0.078 4.389 4.470 -0.006 0.000 0.224 68 S C 2.090 176.713 174.600 0.038 0.000 1.029 68 S CA 0.949 59.192 58.200 0.071 0.000 0.988 68 S CB -0.376 62.852 63.200 0.046 0.000 0.838 68 S HN 0.334 nan 8.310 nan 0.000 0.462 69 I N 0.776 121.350 120.570 0.007 0.000 2.202 69 I HA -0.123 4.043 4.170 -0.006 0.000 0.242 69 I C 2.272 178.344 176.117 -0.075 0.000 1.091 69 I CA 0.865 62.095 61.300 -0.116 0.000 1.368 69 I CB -0.368 37.480 38.000 -0.253 0.000 1.058 69 I HN 0.178 nan 8.210 nan 0.000 0.410 70 V N 0.810 120.743 119.914 0.032 0.000 2.295 70 V HA -0.282 3.834 4.120 -0.006 0.000 0.246 70 V C 2.572 178.703 176.094 0.061 0.000 1.049 70 V CA 1.918 64.260 62.300 0.071 0.000 1.024 70 V CB -0.699 31.136 31.823 0.019 0.000 0.648 70 V HN 0.357 nan 8.190 nan 0.000 0.447 71 R N -0.491 120.055 120.500 0.076 0.000 2.096 71 R HA -0.211 4.126 4.340 -0.006 0.000 0.235 71 R C 2.399 178.756 176.300 0.095 0.000 1.127 71 R CA 1.635 57.785 56.100 0.084 0.000 0.968 71 R CB -0.330 30.028 30.300 0.097 0.000 0.861 71 R HN 0.441 nan 8.270 nan 0.000 0.440 72 Q N 0.428 120.274 119.800 0.077 0.000 2.079 72 Q HA -0.107 4.229 4.340 -0.006 0.000 0.200 72 Q C 2.070 178.174 176.000 0.173 0.000 0.974 72 Q CA 2.007 57.864 55.803 0.091 0.000 0.840 72 Q CB -0.291 28.477 28.738 0.049 0.000 0.898 72 Q HN 0.153 nan 8.270 nan 0.000 0.430 73 S N -0.688 115.140 115.700 0.214 0.000 2.383 73 S HA -0.106 4.360 4.470 -0.006 0.000 0.227 73 S C 1.876 176.674 174.600 0.330 0.000 1.026 73 S CA 1.115 59.561 58.200 0.411 0.000 0.981 73 S CB -0.107 63.362 63.200 0.448 0.000 0.818 73 S HN 0.442 nan 8.310 nan 0.000 0.472 74 R N -0.747 119.865 120.500 0.186 0.000 2.092 74 R HA -0.057 4.280 4.340 -0.006 0.000 0.231 74 R C 2.383 178.745 176.300 0.104 0.000 1.119 74 R CA 1.640 57.809 56.100 0.115 0.000 0.970 74 R CB -0.506 29.828 30.300 0.057 0.000 0.864 74 R HN 0.610 nan 8.270 nan 0.000 0.440 75 H N 0.275 119.362 119.070 0.029 0.000 2.357 75 H HA -0.059 4.495 4.556 -0.003 0.000 0.301 75 H C 2.100 177.390 175.328 -0.064 0.000 1.082 75 H CA 1.735 57.776 56.048 -0.012 0.000 1.342 75 H CB 0.249 30.003 29.762 -0.014 0.000 1.389 75 H HN 0.123 nan 8.280 nan 0.000 0.511 76 Q N -1.242 118.535 119.800 -0.038 0.000 2.163 76 Q HA -0.016 4.320 4.340 -0.006 0.000 0.198 76 Q C 0.680 176.338 176.000 -0.571 0.000 0.954 76 Q CA 1.196 56.794 55.803 -0.343 0.000 0.851 76 Q CB 0.275 28.741 28.738 -0.455 0.000 0.928 76 Q HN 0.493 nan 8.270 nan 0.000 0.459 77 F N -0.931 119.009 119.950 -0.015 0.000 2.706 77 F HA 0.401 4.925 4.527 -0.005 0.000 0.308 77 F C 0.565 176.331 175.800 -0.055 0.000 1.095 77 F CA 0.378 58.357 58.000 -0.035 0.000 1.244 77 F CB 1.492 40.475 39.000 -0.028 0.000 1.063 77 F HN 0.059 nan 8.300 nan 0.000 0.582 78 G N 0.808 109.645 108.800 0.062 0.000 2.911 78 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.686 78 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.686 78 G C 0.141 175.056 174.900 0.024 0.000 1.136 78 G CA -0.606 44.502 45.100 0.014 0.000 0.764 78 G HN 0.148 nan 8.290 nan 0.000 0.626 79 Q N 0.347 120.146 119.800 -0.002 0.000 2.096 79 Q HA -0.202 4.135 4.340 -0.006 0.000 0.208 79 Q C 2.199 178.177 176.000 -0.038 0.000 0.993 79 Q CA 2.312 58.105 55.803 -0.017 0.000 0.862 79 Q CB 0.028 28.753 28.738 -0.022 0.000 0.915 79 Q HN 0.830 nan 8.270 nan 0.000 0.416 80 E N -0.566 119.613 120.200 -0.035 0.000 2.478 80 E HA -0.035 4.312 4.350 -0.006 0.000 0.194 80 E C 1.300 177.865 176.600 -0.058 0.000 1.045 80 E CA 0.134 56.505 56.400 -0.049 0.000 0.868 80 E CB 0.423 30.100 29.700 -0.039 0.000 0.885 80 E HN 0.106 nan 8.360 nan 0.000 0.505 81 K N 0.786 121.162 120.400 -0.041 0.000 2.352 81 K HA 0.026 4.343 4.320 -0.006 0.000 0.194 81 K C 0.140 176.675 176.600 -0.108 0.000 1.038 81 K CA 0.091 56.344 56.287 -0.057 0.000 1.023 81 K CB -0.059 32.439 32.500 -0.005 0.000 0.840 81 K HN 0.042 nan 8.250 nan 0.000 0.519 82 D N 1.503 121.861 120.400 -0.070 0.000 2.520 82 D HA -0.069 4.567 4.640 -0.006 0.000 0.243 82 D C 1.257 177.409 176.300 -0.247 0.000 1.160 82 D CA 0.063 54.004 54.000 -0.098 0.000 0.877 82 D CB 1.014 41.803 40.800 -0.018 0.000 1.150 82 D HN -0.060 nan 8.370 nan 0.000 0.494 83 V N 1.935 121.573 119.914 -0.459 0.000 3.052 83 V HA 0.044 4.161 4.120 -0.006 0.000 0.254 83 V C 1.713 177.442 176.094 -0.608 0.000 1.100 83 V CA 0.646 62.492 62.300 -0.757 0.000 1.112 83 V CB -0.922 29.983 31.823 -1.529 0.000 0.738 83 V HN 0.454 nan 8.190 nan 0.000 0.469 84 F N 1.925 121.727 119.950 -0.247 0.000 2.149 84 F HA 0.284 4.808 4.527 -0.004 0.000 0.294 84 F C 2.787 178.621 175.800 0.056 0.000 1.095 84 F CA 1.679 59.636 58.000 -0.072 0.000 1.276 84 F CB -1.014 38.038 39.000 0.086 0.000 1.023 84 F HN 0.202 nan 8.300 nan 0.000 0.480 85 A N 0.559 123.438 122.820 0.098 0.000 1.883 85 A HA -0.156 4.161 4.320 -0.006 0.000 0.217 85 A C -0.213 177.311 177.584 -0.101 0.000 1.186 85 A CA 1.924 53.809 52.037 -0.254 0.000 0.624 85 A CB -2.077 16.447 19.000 -0.793 0.000 0.822 85 A HN 0.235 nan 8.150 nan 0.000 0.444 86 P HA -0.128 nan 4.420 nan 0.000 0.216 86 P C 1.646 178.976 177.300 0.051 0.000 1.153 86 P CA 1.447 64.529 63.100 -0.031 0.000 0.848 86 P CB -0.077 31.574 31.700 -0.081 0.000 0.787 87 R N -0.675 119.843 120.500 0.029 0.000 2.073 87 R HA -0.103 4.234 4.340 -0.006 0.000 0.234 87 R C 2.021 178.375 176.300 0.089 0.000 1.134 87 R CA 1.644 57.769 56.100 0.042 0.000 0.952 87 R CB -1.602 28.717 30.300 0.031 0.000 0.850 87 R HN 0.045 nan 8.270 nan 0.000 0.433 88 F N 0.618 120.703 119.950 0.225 0.000 2.216 88 F HA -0.172 4.352 4.527 -0.005 0.000 0.300 88 F C 2.578 178.550 175.800 0.288 0.000 1.085 88 F CA 1.643 59.816 58.000 0.288 0.000 1.326 88 F CB -0.688 38.545 39.000 0.389 0.000 1.027 88 F HN 0.213 nan 8.300 nan 0.000 0.497 89 S N -0.012 115.973 115.700 0.476 0.000 2.399 89 S HA -0.192 4.275 4.470 -0.006 0.000 0.231 89 S C 1.908 176.642 174.600 0.224 0.000 1.022 89 S CA 1.238 59.653 58.200 0.359 0.000 0.983 89 S CB -0.634 62.754 63.200 0.313 0.000 0.803 89 S HN 0.320 nan 8.310 nan 0.000 0.480 90 N N 3.306 122.114 118.700 0.181 0.000 2.061 90 N HA -0.058 4.678 4.740 -0.006 0.000 0.193 90 N C 0.733 176.320 175.510 0.129 0.000 1.030 90 N CA 1.510 54.634 53.050 0.123 0.000 0.856 90 N CB -0.646 37.892 38.487 0.084 0.000 1.023 90 N HN 0.509 nan 8.380 nan 0.000 0.424 91 N N 0.214 119.013 118.700 0.165 0.000 2.273 91 N HA 0.153 4.889 4.740 -0.006 0.000 0.231 91 N C 1.118 176.749 175.510 0.202 0.000 1.134 91 N CA -0.122 53.024 53.050 0.160 0.000 0.856 91 N CB 0.501 39.078 38.487 0.150 0.000 1.068 91 N HN 0.260 nan 8.380 nan 0.000 0.510 92 I N 0.507 121.208 120.570 0.219 0.000 2.361 92 I HA -0.200 3.966 4.170 -0.006 0.000 0.251 92 I C 1.515 177.784 176.117 0.254 0.000 1.133 92 I CA 0.891 62.348 61.300 0.262 0.000 1.413 92 I CB 0.241 38.347 38.000 0.178 0.000 1.073 92 I HN -0.015 nan 8.210 nan 0.000 0.424 93 I N 0.120 120.791 120.570 0.168 0.000 2.142 93 I HA -0.279 3.887 4.170 -0.006 0.000 0.240 93 I C 2.771 179.003 176.117 0.191 0.000 1.078 93 I CA 1.803 63.197 61.300 0.157 0.000 1.343 93 I CB -1.706 36.359 38.000 0.107 0.000 1.046 93 I HN 0.313 nan 8.210 nan 0.000 0.405 94 S N 0.274 116.069 115.700 0.159 0.000 2.387 94 S HA -0.209 4.257 4.470 -0.006 0.000 0.230 94 S C 2.071 176.760 174.600 0.148 0.000 1.035 94 S CA 2.382 60.665 58.200 0.139 0.000 1.014 94 S CB -0.365 62.903 63.200 0.114 0.000 0.836 94 S HN 0.497 nan 8.310 nan 0.000 0.466 95 T N 0.963 115.632 114.554 0.191 0.000 2.737 95 T HA 0.033 4.380 4.350 -0.006 0.000 0.265 95 T C 1.294 176.016 174.700 0.037 0.000 1.038 95 T CA 1.511 63.698 62.100 0.146 0.000 1.144 95 T CB -0.471 68.533 68.868 0.227 0.000 0.866 95 T HN 0.459 nan 8.240 nan 0.000 0.434 96 F N 1.580 121.518 119.950 -0.021 0.000 2.206 96 F HA 0.023 4.547 4.527 -0.006 0.000 0.298 96 F C 2.652 178.424 175.800 -0.047 0.000 1.090 96 F CA 0.670 58.582 58.000 -0.146 0.000 1.323 96 F CB -0.540 38.393 39.000 -0.111 0.000 1.028 96 F HN 0.150 nan 8.300 nan 0.000 0.492 97 Q N 0.097 120.045 119.800 0.246 0.000 2.112 97 Q HA -0.235 4.101 4.340 -0.006 0.000 0.206 97 Q C 1.912 177.981 176.000 0.114 0.000 0.987 97 Q CA 1.716 57.646 55.803 0.212 0.000 0.858 97 Q CB -0.301 28.531 28.738 0.156 0.000 0.905 97 Q HN 0.396 nan 8.270 nan 0.000 0.420 98 N N 0.397 119.122 118.700 0.043 0.000 2.171 98 N HA -0.094 4.643 4.740 -0.006 0.000 0.184 98 N C 1.839 177.300 175.510 -0.082 0.000 1.021 98 N CA 0.891 53.935 53.050 -0.009 0.000 0.854 98 N CB -0.235 38.245 38.487 -0.011 0.000 0.994 98 N HN 0.222 nan 8.380 nan 0.000 0.426 99 L N -0.160 120.934 121.223 -0.215 0.000 2.083 99 L HA -0.153 4.184 4.340 -0.006 0.000 0.209 99 L C 1.600 178.303 176.870 -0.278 0.000 1.083 99 L CA 1.055 55.670 54.840 -0.374 0.000 0.752 99 L CB -0.427 41.162 42.059 -0.783 0.000 0.899 99 L HN 0.129 nan 8.230 nan 0.000 0.433 100 Y N -0.462 119.801 120.300 -0.061 0.000 2.578 100 Y HA -0.022 4.524 4.550 -0.006 0.000 0.297 100 Y C 2.045 177.928 175.900 -0.027 0.000 1.176 100 Y CA 0.295 58.381 58.100 -0.024 0.000 1.315 100 Y CB -0.448 38.031 38.460 0.032 0.000 1.031 100 Y HN 0.031 nan 8.280 nan 0.000 0.524 101 R N 0.092 120.639 120.500 0.079 0.000 2.346 101 R HA 0.062 4.399 4.340 -0.006 0.000 0.225 101 R C 0.564 176.863 176.300 -0.003 0.000 0.987 101 R CA 0.060 56.181 56.100 0.034 0.000 1.106 101 R CB -0.753 29.555 30.300 0.012 0.000 1.090 101 R HN 0.327 nan 8.270 nan 0.000 0.502 102 C N -0.749 118.545 119.300 -0.010 0.000 2.553 102 C HA 0.495 4.952 4.460 -0.006 0.000 0.345 102 C C -2.054 172.921 174.990 -0.026 0.000 1.369 102 C CA -2.282 56.710 59.018 -0.043 0.000 2.447 102 C CB 0.502 28.198 27.740 -0.074 0.000 2.358 102 C HN 0.094 nan 8.230 nan 0.000 0.676 103 P HA 0.217 nan 4.420 nan 0.000 0.268 103 P C 1.080 178.366 177.300 -0.023 0.000 1.208 103 P CA 0.849 63.927 63.100 -0.037 0.000 0.777 103 P CB 0.184 31.852 31.700 -0.054 0.000 0.875 104 G N 1.870 110.659 108.800 -0.018 0.000 2.574 104 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.220 104 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.220 104 G C 0.851 175.741 174.900 -0.017 0.000 1.173 104 G CA 1.069 46.160 45.100 -0.015 0.000 0.772 104 G HN 0.466 nan 8.290 nan 0.000 0.585 105 D N 0.199 120.584 120.400 -0.025 0.000 2.378 105 D HA 0.044 4.681 4.640 -0.006 0.000 0.222 105 D C 1.440 177.723 176.300 -0.029 0.000 0.980 105 D CA 0.630 54.615 54.000 -0.026 0.000 0.907 105 D CB 0.043 40.826 40.800 -0.028 0.000 0.899 105 D HN 0.195 nan 8.370 nan 0.000 0.527 106 D N -0.759 119.621 120.400 -0.034 0.000 2.367 106 D HA 0.052 4.689 4.640 -0.006 0.000 0.207 106 D C 1.658 177.940 176.300 -0.030 0.000 1.034 106 D CA 0.185 54.154 54.000 -0.052 0.000 0.861 106 D CB 0.258 41.007 40.800 -0.086 0.000 0.943 106 D HN 0.065 nan 8.370 nan 0.000 0.515 107 K N 0.420 120.829 120.400 0.015 0.000 2.032 107 K HA -0.144 4.172 4.320 -0.006 0.000 0.209 107 K C 2.105 178.745 176.600 0.066 0.000 1.048 107 K CA 1.543 57.880 56.287 0.084 0.000 0.927 107 K CB -0.041 32.502 32.500 0.072 0.000 0.712 107 K HN 0.106 nan 8.250 nan 0.000 0.441 108 S N 1.130 116.843 115.700 0.023 0.000 2.400 108 S HA -0.197 4.270 4.470 -0.006 0.000 0.232 108 S C 1.719 176.324 174.600 0.008 0.000 1.025 108 S CA 1.363 59.571 58.200 0.014 0.000 0.993 108 S CB -0.206 62.994 63.200 0.000 0.000 0.808 108 S HN 0.244 nan 8.310 nan 0.000 0.478 109 K N 0.741 121.135 120.400 -0.010 0.000 2.148 109 K HA 0.147 4.464 4.320 -0.006 0.000 0.204 109 K C 2.010 178.579 176.600 -0.051 0.000 1.050 109 K CA 1.462 57.738 56.287 -0.018 0.000 0.942 109 K CB -0.363 32.105 32.500 -0.055 0.000 0.724 109 K HN 0.467 nan 8.250 nan 0.000 0.446 110 I N 0.339 120.867 120.570 -0.070 0.000 2.286 110 I HA -0.232 3.935 4.170 -0.006 0.000 0.245 110 I C 2.078 178.185 176.117 -0.016 0.000 1.104 110 I CA 0.859 62.101 61.300 -0.098 0.000 1.397 110 I CB -0.180 37.749 38.000 -0.118 0.000 1.072 110 I HN -0.089 nan 8.210 nan 0.000 0.417 111 V N 0.835 120.779 119.914 0.051 0.000 2.343 111 V HA -0.264 3.852 4.120 -0.006 0.000 0.247 111 V C 2.631 178.713 176.094 -0.021 0.000 1.051 111 V CA 1.733 64.059 62.300 0.043 0.000 1.036 111 V CB -0.802 31.053 31.823 0.054 0.000 0.654 111 V HN 0.401 nan 8.190 nan 0.000 0.451 112 R N -0.050 120.436 120.500 -0.023 0.000 2.096 112 R HA -0.172 4.165 4.340 -0.006 0.000 0.240 112 R C 2.264 178.512 176.300 -0.086 0.000 1.139 112 R CA 1.995 58.078 56.100 -0.029 0.000 0.952 112 R CB -0.403 29.897 30.300 -0.001 0.000 0.854 112 R HN 0.408 nan 8.270 nan 0.000 0.436 113 V N 1.553 121.373 119.914 -0.156 0.000 2.255 113 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 113 V C 2.465 178.192 176.094 -0.611 0.000 1.051 113 V CA 1.874 63.938 62.300 -0.394 0.000 1.018 113 V CB -0.452 31.078 31.823 -0.490 0.000 0.641 113 V HN 0.355 nan 8.190 nan 0.000 0.445 114 L N 0.149 121.106 121.223 -0.444 0.000 2.043 114 L HA -0.228 4.108 4.340 -0.006 0.000 0.212 114 L C 2.470 179.323 176.870 -0.029 0.000 1.075 114 L CA 1.671 56.371 54.840 -0.234 0.000 0.752 114 L CB -0.773 41.223 42.059 -0.105 0.000 0.891 114 L HN 0.396 nan 8.230 nan 0.000 0.432 115 N N 0.005 118.688 118.700 -0.029 0.000 2.120 115 N HA -0.128 4.609 4.740 -0.006 0.000 0.188 115 N C 1.929 177.477 175.510 0.064 0.000 1.024 115 N CA 1.157 54.223 53.050 0.027 0.000 0.852 115 N CB -0.321 38.175 38.487 0.014 0.000 1.003 115 N HN 0.252 nan 8.380 nan 0.000 0.424 116 L N -0.833 120.413 121.223 0.038 0.000 2.046 116 L HA -0.157 4.180 4.340 -0.006 0.000 0.208 116 L C 2.158 179.190 176.870 0.270 0.000 1.077 116 L CA 0.906 55.810 54.840 0.107 0.000 0.747 116 L CB -0.394 41.704 42.059 0.065 0.000 0.896 116 L HN 0.238 nan 8.230 nan 0.000 0.432 117 W N 0.424 121.788 121.300 0.106 0.000 2.338 117 W HA -0.225 4.431 4.660 -0.007 0.000 0.304 117 W C 2.735 179.334 176.519 0.133 0.000 1.212 117 W CA 1.303 58.742 57.345 0.157 0.000 1.264 117 W CB -0.930 28.642 29.460 0.187 0.000 1.142 117 W HN 0.313 nan 8.180 nan 0.000 0.512 118 Q N 0.644 120.643 119.800 0.332 0.000 2.046 118 Q HA -0.200 4.137 4.340 -0.006 0.000 0.200 118 Q C 2.365 178.457 176.000 0.153 0.000 0.975 118 Q CA 1.972 57.898 55.803 0.206 0.000 0.836 118 Q CB -0.332 28.491 28.738 0.143 0.000 0.896 118 Q HN 0.168 nan 8.270 nan 0.000 0.428 119 K N -0.146 120.338 120.400 0.140 0.000 2.057 119 K HA -0.134 4.183 4.320 -0.006 0.000 0.207 119 K C 0.870 177.534 176.600 0.107 0.000 1.049 119 K CA 1.500 57.849 56.287 0.104 0.000 0.931 119 K CB 0.078 32.631 32.500 0.089 0.000 0.714 119 K HN 0.253 nan 8.250 nan 0.000 0.440 120 N N 1.452 120.237 118.700 0.142 0.000 2.268 120 N HA 0.006 4.742 4.740 -0.006 0.000 0.204 120 N C -0.645 174.929 175.510 0.107 0.000 1.124 120 N CA 0.144 53.267 53.050 0.121 0.000 0.838 120 N CB 0.347 38.917 38.487 0.139 0.000 0.994 120 N HN 0.208 nan 8.380 nan 0.000 0.489 121 N N -0.062 118.707 118.700 0.115 0.000 2.708 121 N HA -0.145 4.591 4.740 -0.006 0.000 0.249 121 N C 1.055 176.592 175.510 0.044 0.000 1.097 121 N CA 0.378 53.477 53.050 0.083 0.000 0.710 121 N CB -1.557 36.958 38.487 0.048 0.000 1.032 121 N HN 0.090 nan 8.380 nan 0.000 0.551 122 V N -1.503 118.456 119.914 0.076 0.000 2.343 122 V HA -0.096 4.021 4.120 -0.006 0.000 0.247 122 V C 1.025 176.948 176.094 -0.285 0.000 1.051 122 V CA 1.763 64.017 62.300 -0.077 0.000 1.036 122 V CB -0.282 31.513 31.823 -0.047 0.000 0.654 122 V HN 0.233 nan 8.190 nan 0.000 0.451 123 F N -0.790 119.072 119.950 -0.146 0.000 2.561 123 F HA 0.499 5.022 4.527 -0.007 0.000 0.321 123 F C 0.466 176.257 175.800 -0.016 0.000 1.065 123 F CA -1.537 56.395 58.000 -0.114 0.000 0.934 123 F CB 1.132 40.043 39.000 -0.148 0.000 1.215 123 F HN -0.208 nan 8.300 nan 0.000 0.471 124 K N 0.341 120.831 120.400 0.151 0.000 2.485 124 K HA 0.028 4.344 4.320 -0.006 0.000 0.277 124 K C 1.056 177.732 176.600 0.126 0.000 0.990 124 K CA 0.124 56.474 56.287 0.104 0.000 0.994 124 K CB 0.659 33.202 32.500 0.071 0.000 0.906 124 K HN 0.664 nan 8.250 nan 0.000 0.488 125 S N 1.901 117.657 115.700 0.095 0.000 2.399 125 S HA -0.188 4.278 4.470 -0.006 0.000 0.231 125 S C 1.791 176.432 174.600 0.069 0.000 1.022 125 S CA 1.593 59.845 58.200 0.087 0.000 0.983 125 S CB -0.072 63.169 63.200 0.067 0.000 0.803 125 S HN 0.718 nan 8.310 nan 0.000 0.480 126 E N 0.240 120.476 120.200 0.061 0.000 2.153 126 E HA -0.142 4.205 4.350 -0.006 0.000 0.194 126 E C 1.746 178.376 176.600 0.051 0.000 0.988 126 E CA 1.270 57.699 56.400 0.049 0.000 0.811 126 E CB -0.133 29.593 29.700 0.044 0.000 0.746 126 E HN 0.497 nan 8.360 nan 0.000 0.466 127 I N 1.021 121.634 120.570 0.073 0.000 2.286 127 I HA -0.176 3.990 4.170 -0.006 0.000 0.245 127 I C 2.473 178.602 176.117 0.020 0.000 1.104 127 I CA 0.927 62.270 61.300 0.070 0.000 1.397 127 I CB -0.865 37.224 38.000 0.147 0.000 1.072 127 I HN 0.229 nan 8.210 nan 0.000 0.417 128 I N 0.236 120.833 120.570 0.045 0.000 2.406 128 I HA -0.258 3.909 4.170 -0.006 0.000 0.249 128 I C 2.611 178.718 176.117 -0.017 0.000 1.122 128 I CA 0.748 62.054 61.300 0.010 0.000 1.431 128 I CB -0.218 37.844 38.000 0.104 0.000 1.087 128 I HN 0.185 nan 8.210 nan 0.000 0.424 129 Q N 1.459 121.267 119.800 0.013 0.000 2.061 129 Q HA -0.166 4.170 4.340 -0.006 0.000 0.204 129 Q C -0.619 175.382 176.000 0.001 0.000 0.984 129 Q CA 2.224 58.034 55.803 0.012 0.000 0.846 129 Q CB -1.337 27.415 28.738 0.023 0.000 0.902 129 Q HN 0.254 nan 8.270 nan 0.000 0.421 130 P HA -0.122 nan 4.420 nan 0.000 0.218 130 P C 0.862 178.160 177.300 -0.003 0.000 1.149 130 P CA 1.096 64.198 63.100 0.003 0.000 0.817 130 P CB -0.100 31.605 31.700 0.010 0.000 0.785 131 L N -1.733 119.453 121.223 -0.061 0.000 2.083 131 L HA -0.153 4.183 4.340 -0.006 0.000 0.209 131 L C 2.413 179.303 176.870 0.033 0.000 1.083 131 L CA 1.266 56.048 54.840 -0.097 0.000 0.752 131 L CB -0.872 40.895 42.059 -0.486 0.000 0.899 131 L HN 0.000 nan 8.230 nan 0.000 0.433 132 L N -0.612 120.612 121.223 0.002 0.000 2.044 132 L HA -0.169 4.167 4.340 -0.006 0.000 0.205 132 L C 2.287 179.166 176.870 0.014 0.000 1.075 132 L CA 0.926 55.783 54.840 0.028 0.000 0.747 132 L CB -0.545 41.525 42.059 0.017 0.000 0.903 132 L HN 0.235 nan 8.230 nan 0.000 0.435 133 D N -0.162 120.244 120.400 0.011 0.000 2.133 133 D HA -0.279 4.357 4.640 -0.006 0.000 0.195 133 D C 2.147 178.443 176.300 -0.007 0.000 0.997 133 D CA 1.434 55.440 54.000 0.010 0.000 0.840 133 D CB -0.154 40.656 40.800 0.016 0.000 0.947 133 D HN 0.245 nan 8.370 nan 0.000 0.452 134 M N 0.259 119.852 119.600 -0.011 0.000 2.108 134 M HA -0.181 4.296 4.480 -0.006 0.000 0.261 134 M C 2.071 178.201 176.300 -0.283 0.000 1.066 134 M CA 1.555 56.815 55.300 -0.067 0.000 1.107 134 M CB 0.023 32.649 32.600 0.043 0.000 1.356 134 M HN 0.035 nan 8.290 nan 0.000 0.406 135 A N -0.040 122.564 122.820 -0.359 0.000 1.902 135 A HA -0.077 4.239 4.320 -0.006 0.000 0.217 135 A C 2.245 179.700 177.584 -0.215 0.000 1.181 135 A CA 1.860 53.620 52.037 -0.462 0.000 0.623 135 A CB -1.022 17.886 19.000 -0.153 0.000 0.818 135 A HN 0.600 nan 8.150 nan 0.000 0.443 136 A N -0.116 122.646 122.820 -0.097 0.000 1.902 136 A HA 0.153 4.469 4.320 -0.006 0.000 0.217 136 A C 2.491 180.091 177.584 0.025 0.000 1.181 136 A CA 2.107 54.125 52.037 -0.031 0.000 0.623 136 A CB -1.008 18.013 19.000 0.035 0.000 0.818 136 A HN 1.085 nan 8.150 nan 0.000 0.443 137 A N -0.417 122.430 122.820 0.045 0.000 1.969 137 A HA 0.020 4.336 4.320 -0.006 0.000 0.218 137 A C 2.084 179.729 177.584 0.101 0.000 1.169 137 A CA 1.275 53.383 52.037 0.117 0.000 0.635 137 A CB -0.550 18.533 19.000 0.137 0.000 0.810 137 A HN 0.476 nan 8.150 nan 0.000 0.445 138 L N -0.331 120.887 121.223 -0.009 0.000 2.191 138 L HA -0.162 4.175 4.340 -0.006 0.000 0.212 138 L C 2.200 179.028 176.870 -0.071 0.000 1.103 138 L CA 1.085 55.909 54.840 -0.028 0.000 0.769 138 L CB -0.430 41.533 42.059 -0.159 0.000 0.908 138 L HN 0.407 nan 8.230 nan 0.000 0.438 139 E N -1.168 118.926 120.200 -0.176 0.000 2.299 139 E HA -0.089 4.257 4.350 -0.006 0.000 0.193 139 E C 1.632 178.006 176.600 -0.377 0.000 0.998 139 E CA 0.718 56.950 56.400 -0.279 0.000 0.851 139 E CB -0.058 29.423 29.700 -0.366 0.000 0.795 139 E HN 0.604 nan 8.360 nan 0.000 0.492 140 H N -0.460 118.475 119.070 -0.224 0.000 2.539 140 H HA 0.192 4.745 4.556 -0.005 0.000 0.269 140 H C 0.227 175.267 175.328 -0.481 0.000 0.980 140 H CA 0.356 56.193 56.048 -0.352 0.000 1.152 140 H CB 0.429 29.934 29.762 -0.428 0.000 1.407 140 H HN 0.253 nan 8.280 nan 0.000 0.564 141 H N 0.000 119.094 119.070 0.041 0.000 2.539 141 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 141 H CA 0.000 56.059 56.048 0.019 0.000 1.023 141 H CB 0.000 29.771 29.762 0.015 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496