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 3d9j_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAAL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.547 176.600 -0.089 0.000 1.382 2 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 2 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 3 A N 1.170 123.917 122.820 -0.121 0.000 1.933 3 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 3 A C 2.210 179.793 177.584 -0.001 0.000 1.175 3 A CA 1.948 53.983 52.037 -0.004 0.000 0.628 3 A CB -0.603 18.475 19.000 0.129 0.000 0.814 3 A HN 0.194 nan 8.150 nan 0.000 0.444 4 V N 0.057 119.862 119.914 -0.182 0.000 2.488 4 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 4 V C 2.482 178.605 176.094 0.049 0.000 1.046 4 V CA 2.221 64.485 62.300 -0.060 0.000 1.053 4 V CB -0.578 31.088 31.823 -0.261 0.000 0.679 4 V HN 0.696 nan 8.190 nan 0.000 0.458 5 K N 0.670 121.047 120.400 -0.038 0.000 2.032 5 K HA -0.190 4.129 4.320 -0.000 0.000 0.209 5 K C 2.068 178.689 176.600 0.035 0.000 1.048 5 K CA 2.317 58.599 56.287 -0.009 0.000 0.927 5 K CB -0.647 31.827 32.500 -0.044 0.000 0.712 5 K HN 0.439 nan 8.250 nan 0.000 0.441 6 T N 0.355 114.941 114.554 0.054 0.000 2.746 6 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 6 T C 1.393 176.157 174.700 0.107 0.000 1.039 6 T CA 1.370 63.513 62.100 0.071 0.000 1.142 6 T CB -0.438 68.479 68.868 0.081 0.000 0.866 6 T HN 0.323 nan 8.240 nan 0.000 0.444 7 F N 2.953 122.926 119.950 0.039 0.000 2.102 7 F HA -0.102 4.424 4.527 -0.000 0.000 0.298 7 F C 2.025 177.872 175.800 0.079 0.000 1.105 7 F CA 1.095 59.132 58.000 0.061 0.000 1.239 7 F CB -0.487 38.564 39.000 0.085 0.000 0.991 7 F HN 0.019 nan 8.300 nan 0.000 0.474 8 N N 0.066 118.799 118.700 0.055 0.000 2.104 8 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 8 N C 2.202 177.717 175.510 0.009 0.000 1.024 8 N CA 1.428 54.502 53.050 0.040 0.000 0.853 8 N CB -0.940 37.616 38.487 0.114 0.000 1.008 8 N HN 0.378 nan 8.380 nan 0.000 0.424 9 S N 0.890 116.580 115.700 -0.016 0.000 2.353 9 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 9 S C 1.667 176.245 174.600 -0.036 0.000 1.035 9 S CA 1.273 59.468 58.200 -0.009 0.000 1.025 9 S CB -0.110 63.087 63.200 -0.005 0.000 0.902 9 S HN 0.355 nan 8.310 nan 0.000 0.440 10 E N 0.269 120.402 120.200 -0.111 0.000 2.072 10 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 10 E C 2.125 178.573 176.600 -0.253 0.000 0.985 10 E CA 1.204 57.518 56.400 -0.143 0.000 0.801 10 E CB -0.303 29.325 29.700 -0.119 0.000 0.750 10 E HN 0.426 nan 8.360 nan 0.000 0.452 11 L N 0.173 121.114 121.223 -0.470 0.000 2.017 11 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 11 L C 1.943 178.495 176.870 -0.530 0.000 1.073 11 L CA 1.783 56.248 54.840 -0.626 0.000 0.745 11 L CB -0.513 41.032 42.059 -0.855 0.000 0.894 11 L HN 0.079 nan 8.230 nan 0.000 0.432 12 Y N -0.256 119.890 120.300 -0.258 0.000 2.571 12 Y HA -0.108 4.441 4.550 -0.000 0.000 0.294 12 Y C 2.779 178.637 175.900 -0.070 0.000 1.141 12 Y CA 1.068 59.123 58.100 -0.076 0.000 1.308 12 Y CB -0.608 37.850 38.460 -0.004 0.000 1.002 12 Y HN 0.471 nan 8.280 nan 0.000 0.551 13 S N -0.447 115.262 115.700 0.016 0.000 2.474 13 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 13 S C 1.840 176.495 174.600 0.091 0.000 0.997 13 S CA 0.659 58.888 58.200 0.047 0.000 0.949 13 S CB -0.789 62.467 63.200 0.093 0.000 0.766 13 S HN 0.533 nan 8.310 nan 0.000 0.517 14 L N 1.661 122.878 121.223 -0.010 0.000 2.129 14 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 14 L C 2.328 179.158 176.870 -0.066 0.000 1.087 14 L CA 1.288 56.139 54.840 0.019 0.000 0.757 14 L CB -0.869 41.067 42.059 -0.205 0.000 0.896 14 L HN 0.420 nan 8.230 nan 0.000 0.434 15 N N -0.035 118.537 118.700 -0.213 0.000 2.519 15 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 15 N C 0.852 176.311 175.510 -0.085 0.000 1.062 15 N CA 0.973 53.870 53.050 -0.254 0.000 0.910 15 N CB -0.102 38.306 38.487 -0.131 0.000 0.958 15 N HN 0.396 nan 8.380 nan 0.000 0.445 16 D N -0.734 119.553 120.400 -0.189 0.000 2.350 16 D HA 0.036 4.675 4.640 -0.000 0.000 0.213 16 D C -0.254 175.707 176.300 -0.566 0.000 1.031 16 D CA 0.476 54.207 54.000 -0.448 0.000 0.861 16 D CB 0.228 40.586 40.800 -0.736 0.000 0.926 16 D HN 0.203 nan 8.370 nan 0.000 0.520 17 Y N -0.045 120.337 120.300 0.137 0.000 2.536 17 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 17 Y C 0.279 176.297 175.900 0.196 0.000 1.000 17 Y CA -1.316 56.870 58.100 0.142 0.000 1.051 17 Y CB 1.357 39.883 38.460 0.110 0.000 1.259 17 Y HN -0.464 nan 8.280 nan 0.000 0.468 18 K N 3.469 124.033 120.400 0.273 0.000 2.253 18 K HA 0.464 4.784 4.320 -0.000 0.000 0.277 18 K C -2.816 173.846 176.600 0.104 0.000 1.053 18 K CA -1.975 54.390 56.287 0.131 0.000 0.892 18 K CB 0.622 33.165 32.500 0.073 0.000 1.102 18 K HN 0.238 nan 8.250 nan 0.000 0.469 19 P HA 0.048 nan 4.420 nan 0.000 0.268 19 P C -2.420 174.891 177.300 0.018 0.000 1.208 19 P CA -0.813 62.306 63.100 0.031 0.000 0.777 19 P CB -0.139 31.535 31.700 -0.043 0.000 0.875 20 P HA 0.141 nan 4.420 nan 0.000 0.271 20 P C -0.321 177.013 177.300 0.057 0.000 1.216 20 P CA 0.021 63.158 63.100 0.063 0.000 0.776 20 P CB 0.430 32.166 31.700 0.060 0.000 0.881 21 I N 1.561 122.176 120.570 0.076 0.000 2.634 21 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 21 I C 1.533 177.632 176.117 -0.031 0.000 1.124 21 I CA -0.108 61.205 61.300 0.022 0.000 1.417 21 I CB 0.204 38.231 38.000 0.047 0.000 1.396 21 I HN 0.492 nan 8.210 nan 0.000 0.571 22 S N 5.052 120.688 115.700 -0.107 0.000 2.558 22 S HA -0.041 4.429 4.470 -0.000 0.000 0.288 22 S C 1.153 175.700 174.600 -0.088 0.000 1.318 22 S CA -0.266 57.868 58.200 -0.109 0.000 1.056 22 S CB 0.810 63.914 63.200 -0.161 0.000 0.853 22 S HN 0.654 nan 8.310 nan 0.000 0.505 23 K N 3.546 123.904 120.400 -0.069 0.000 2.074 23 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 23 K C 2.239 178.800 176.600 -0.064 0.000 1.048 23 K CA 1.980 58.229 56.287 -0.064 0.000 0.926 23 K CB -1.071 31.394 32.500 -0.058 0.000 0.713 23 K HN 0.836 nan 8.250 nan 0.000 0.444 24 A N 0.560 123.338 122.820 -0.070 0.000 1.902 24 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 24 A C 2.063 179.603 177.584 -0.075 0.000 1.181 24 A CA 2.078 54.077 52.037 -0.063 0.000 0.623 24 A CB -0.602 18.362 19.000 -0.060 0.000 0.818 24 A HN 0.339 nan 8.150 nan 0.000 0.443 25 K N -0.504 119.825 120.400 -0.118 0.000 2.057 25 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 25 K C 1.907 178.457 176.600 -0.084 0.000 1.049 25 K CA 1.797 58.006 56.287 -0.131 0.000 0.931 25 K CB -0.383 31.968 32.500 -0.247 0.000 0.714 25 K HN 0.332 nan 8.250 nan 0.000 0.440 26 M N 0.460 120.019 119.600 -0.068 0.000 2.117 26 M HA -0.121 4.358 4.480 -0.000 0.000 0.262 26 M C 2.006 178.295 176.300 -0.018 0.000 1.065 26 M CA 1.903 57.182 55.300 -0.036 0.000 1.114 26 M CB -1.347 31.238 32.600 -0.025 0.000 1.361 26 M HN 0.172 nan 8.290 nan 0.000 0.408 27 T N 0.279 114.818 114.554 -0.025 0.000 2.708 27 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 27 T C 1.836 176.541 174.700 0.009 0.000 1.037 27 T CA 1.598 63.693 62.100 -0.009 0.000 1.146 27 T CB -0.259 68.598 68.868 -0.018 0.000 0.865 27 T HN 0.471 nan 8.240 nan 0.000 0.435 28 Q N 0.353 120.152 119.800 -0.002 0.000 2.096 28 Q HA -0.108 4.231 4.340 -0.000 0.000 0.204 28 Q C 2.309 178.334 176.000 0.040 0.000 0.982 28 Q CA 1.435 57.247 55.803 0.014 0.000 0.850 28 Q CB -0.317 28.418 28.738 -0.006 0.000 0.901 28 Q HN 0.544 nan 8.270 nan 0.000 0.422 29 I N 0.227 120.807 120.570 0.017 0.000 2.226 29 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 29 I C 2.256 178.492 176.117 0.197 0.000 1.100 29 I CA 1.434 62.765 61.300 0.052 0.000 1.374 29 I CB -0.332 37.640 38.000 -0.047 0.000 1.057 29 I HN 0.227 nan 8.210 nan 0.000 0.413 30 T N 0.492 115.114 114.554 0.115 0.000 2.737 30 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 30 T C 1.921 176.680 174.700 0.098 0.000 1.038 30 T CA 1.163 63.319 62.100 0.093 0.000 1.144 30 T CB -0.112 68.782 68.868 0.043 0.000 0.866 30 T HN 0.273 nan 8.240 nan 0.000 0.434 31 K N 1.043 121.500 120.400 0.094 0.000 2.097 31 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 31 K C 2.620 179.304 176.600 0.141 0.000 1.049 31 K CA 1.130 57.476 56.287 0.100 0.000 0.933 31 K CB -0.243 32.302 32.500 0.075 0.000 0.717 31 K HN 0.273 nan 8.250 nan 0.000 0.442 32 A N 1.491 124.423 122.820 0.187 0.000 1.898 32 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 32 A C 2.362 180.102 177.584 0.260 0.000 1.181 32 A CA 1.759 53.950 52.037 0.256 0.000 0.620 32 A CB -0.607 18.590 19.000 0.329 0.000 0.819 32 A HN 0.327 nan 8.150 nan 0.000 0.442 33 A N -0.037 122.913 122.820 0.216 0.000 1.877 33 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 33 A C 2.130 179.761 177.584 0.079 0.000 1.186 33 A CA 1.620 53.590 52.037 -0.111 0.000 0.620 33 A CB -0.600 18.231 19.000 -0.283 0.000 0.822 33 A HN 0.488 nan 8.150 nan 0.000 0.443 34 I N -0.741 119.904 120.570 0.125 0.000 2.315 34 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 34 I C 2.412 178.701 176.117 0.287 0.000 1.117 34 I CA 1.347 62.813 61.300 0.276 0.000 1.404 34 I CB -0.208 37.960 38.000 0.280 0.000 1.071 34 I HN 0.276 nan 8.210 nan 0.000 0.419 35 K N 0.833 121.362 120.400 0.215 0.000 2.147 35 K HA -0.091 4.228 4.320 -0.000 0.000 0.205 35 K C 1.589 178.310 176.600 0.202 0.000 1.049 35 K CA 1.372 57.774 56.287 0.192 0.000 0.936 35 K CB -0.147 32.449 32.500 0.160 0.000 0.722 35 K HN 0.277 nan 8.250 nan 0.000 0.446 36 A N 1.187 124.142 122.820 0.226 0.000 2.476 36 A HA 0.097 4.416 4.320 -0.000 0.000 0.263 36 A C 1.474 179.213 177.584 0.258 0.000 1.342 36 A CA -0.143 52.066 52.037 0.287 0.000 0.926 36 A CB -0.677 18.486 19.000 0.271 0.000 1.019 36 A HN 0.322 nan 8.150 nan 0.000 0.515 37 I N -0.556 120.124 120.570 0.185 0.000 2.315 37 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 37 I C 2.269 178.352 176.117 -0.056 0.000 1.125 37 I CA 1.884 63.211 61.300 0.045 0.000 1.392 37 I CB -0.030 37.892 38.000 -0.130 0.000 1.065 37 I HN 0.502 nan 8.210 nan 0.000 0.424 38 K N 0.666 120.980 120.400 -0.144 0.000 2.152 38 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 38 K C 0.674 177.031 176.600 -0.405 0.000 1.048 38 K CA 1.600 57.662 56.287 -0.375 0.000 0.933 38 K CB -0.152 31.937 32.500 -0.685 0.000 0.721 38 K HN 0.350 nan 8.250 nan 0.000 0.447 39 F N 0.835 120.817 119.950 0.054 0.000 2.923 39 F HA 0.159 4.686 4.527 -0.000 0.000 0.314 39 F C 0.759 176.557 175.800 -0.003 0.000 1.196 39 F CA -1.115 56.906 58.000 0.034 0.000 1.320 39 F CB -0.209 38.793 39.000 0.003 0.000 0.953 39 F HN 0.052 nan 8.300 nan 0.000 0.505 40 Y N -0.248 120.021 120.300 -0.052 0.000 2.256 40 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 40 Y C 1.762 177.583 175.900 -0.132 0.000 1.155 40 Y CA 0.946 58.918 58.100 -0.214 0.000 1.203 40 Y CB -0.864 37.132 38.460 -0.773 0.000 0.980 40 Y HN 0.025 nan 8.280 nan 0.000 0.530 41 K N -0.217 119.697 120.400 -0.811 0.000 2.057 41 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 41 K C 1.796 178.223 176.600 -0.287 0.000 1.050 41 K CA 1.871 57.794 56.287 -0.607 0.000 0.935 41 K CB -0.445 31.645 32.500 -0.682 0.000 0.715 41 K HN 0.479 nan 8.250 nan 0.000 0.439 42 H N 0.263 119.257 119.070 -0.127 0.000 2.353 42 H HA -0.100 4.455 4.556 -0.000 0.000 0.300 42 H C 2.115 177.447 175.328 0.006 0.000 1.090 42 H CA 1.509 57.543 56.048 -0.024 0.000 1.327 42 H CB -0.205 29.564 29.762 0.013 0.000 1.383 42 H HN -0.102 nan 8.280 nan 0.000 0.508 43 V N -0.108 119.859 119.914 0.089 0.000 2.287 43 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 43 V C 2.372 178.480 176.094 0.024 0.000 1.053 43 V CA 1.707 63.955 62.300 -0.087 0.000 1.027 43 V CB -0.569 31.149 31.823 -0.176 0.000 0.646 43 V HN 0.271 nan 8.190 nan 0.000 0.447 44 V N -0.352 119.527 119.914 -0.058 0.000 2.343 44 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 44 V C 2.432 178.534 176.094 0.014 0.000 1.051 44 V CA 2.378 64.540 62.300 -0.230 0.000 1.036 44 V CB -0.653 30.854 31.823 -0.526 0.000 0.654 44 V HN 0.644 nan 8.190 nan 0.000 0.451 45 Q N -0.225 119.583 119.800 0.013 0.000 2.084 45 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 45 Q C 2.387 178.499 176.000 0.186 0.000 0.978 45 Q CA 2.165 58.010 55.803 0.069 0.000 0.844 45 Q CB -0.112 28.622 28.738 -0.006 0.000 0.898 45 Q HN 0.628 nan 8.270 nan 0.000 0.426 46 S N -0.212 115.645 115.700 0.262 0.000 2.368 46 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 46 S C 1.962 176.812 174.600 0.417 0.000 1.030 46 S CA 1.292 59.726 58.200 0.390 0.000 0.999 46 S CB -0.201 63.322 63.200 0.539 0.000 0.844 46 S HN 0.265 nan 8.310 nan 0.000 0.459 47 V N 1.871 122.049 119.914 0.439 0.000 2.343 47 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 47 V C 2.301 178.618 176.094 0.371 0.000 1.051 47 V CA 1.684 64.237 62.300 0.421 0.000 1.036 47 V CB -0.683 31.473 31.823 0.555 0.000 0.654 47 V HN 0.488 nan 8.190 nan 0.000 0.451 48 E N -0.053 120.354 120.200 0.345 0.000 2.077 48 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 48 E C 2.314 179.036 176.600 0.203 0.000 0.989 48 E CA 1.249 57.807 56.400 0.262 0.000 0.800 48 E CB -0.152 29.684 29.700 0.227 0.000 0.746 48 E HN 0.570 nan 8.360 nan 0.000 0.452 49 K N 0.181 120.715 120.400 0.223 0.000 2.057 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 49 K C 2.009 178.724 176.600 0.193 0.000 1.049 49 K CA 1.121 57.527 56.287 0.199 0.000 0.931 49 K CB -0.268 32.372 32.500 0.233 0.000 0.714 49 K HN 0.072 nan 8.250 nan 0.000 0.440 50 F N 1.972 121.968 119.950 0.077 0.000 2.069 50 F HA -0.224 4.302 4.527 -0.000 0.000 0.298 50 F C 1.919 177.684 175.800 -0.059 0.000 1.113 50 F CA 1.504 59.444 58.000 -0.102 0.000 1.214 50 F CB -0.156 38.655 39.000 -0.315 0.000 0.978 50 F HN -0.096 nan 8.300 nan 0.000 0.474 51 I N 0.034 120.673 120.570 0.114 0.000 2.361 51 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 51 I C 2.519 178.592 176.117 -0.073 0.000 1.133 51 I CA 1.500 62.803 61.300 0.005 0.000 1.413 51 I CB -0.627 37.415 38.000 0.068 0.000 1.073 51 I HN 0.355 nan 8.210 nan 0.000 0.424 52 Q N 0.982 120.770 119.800 -0.021 0.000 2.084 52 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 52 Q C 1.748 177.712 176.000 -0.060 0.000 0.978 52 Q CA 1.327 57.119 55.803 -0.019 0.000 0.844 52 Q CB 0.270 29.023 28.738 0.026 0.000 0.898 52 Q HN 0.281 nan 8.270 nan 0.000 0.426 53 K N -0.067 120.271 120.400 -0.104 0.000 2.354 53 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 53 K C 1.009 177.497 176.600 -0.187 0.000 1.038 53 K CA 0.373 56.597 56.287 -0.105 0.000 1.052 53 K CB 0.210 32.685 32.500 -0.041 0.000 0.861 53 K HN 0.372 nan 8.250 nan 0.000 0.535 54 C N 1.735 120.821 119.300 -0.356 0.000 2.656 54 C HA 0.385 4.844 4.460 -0.000 0.000 0.391 54 C C 0.703 175.602 174.990 -0.151 0.000 1.300 54 C CA -1.409 57.351 59.018 -0.430 0.000 2.302 54 C CB 0.215 27.404 27.740 -0.918 0.000 2.655 54 C HN 0.198 nan 8.230 nan 0.000 0.656 55 K N 2.185 122.583 120.400 -0.002 0.000 2.336 55 K HA 0.132 4.452 4.320 -0.000 0.000 0.262 55 K C -1.497 175.106 176.600 0.004 0.000 0.992 55 K CA -0.539 55.775 56.287 0.046 0.000 0.927 55 K CB 0.201 32.774 32.500 0.122 0.000 0.956 55 K HN 0.490 nan 8.250 nan 0.000 0.495 56 P HA -0.224 nan 4.420 nan 0.000 0.216 56 P C 0.767 178.001 177.300 -0.110 0.000 1.150 56 P CA 1.260 64.320 63.100 -0.067 0.000 0.837 56 P CB 0.071 31.736 31.700 -0.058 0.000 0.786 57 E N -1.165 118.922 120.200 -0.189 0.000 2.472 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 57 E C 0.618 176.991 176.600 -0.378 0.000 1.046 57 E CA 1.163 57.377 56.400 -0.311 0.000 0.871 57 E CB -0.851 28.595 29.700 -0.424 0.000 0.806 57 E HN 0.367 nan 8.360 nan 0.000 0.533 58 Y N 0.685 120.959 120.300 -0.044 0.000 2.467 58 Y HA 0.211 4.760 4.550 -0.000 0.000 0.250 58 Y C 1.875 177.770 175.900 -0.009 0.000 1.155 58 Y CA -0.365 57.743 58.100 0.013 0.000 1.249 58 Y CB 0.526 39.027 38.460 0.069 0.000 1.146 58 Y HN -0.140 nan 8.280 nan 0.000 0.524 59 K N 0.205 120.609 120.400 0.007 0.000 2.009 59 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 59 K C 2.066 178.567 176.600 -0.165 0.000 1.049 59 K CA 1.296 57.535 56.287 -0.080 0.000 0.929 59 K CB -0.999 31.420 32.500 -0.136 0.000 0.714 59 K HN 0.178 nan 8.250 nan 0.000 0.440 60 V N 1.907 121.676 119.914 -0.243 0.000 2.255 60 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 60 V C -0.874 174.886 176.094 -0.558 0.000 1.051 60 V CA 1.950 63.966 62.300 -0.472 0.000 1.018 60 V CB -1.310 30.215 31.823 -0.496 0.000 0.641 60 V HN 0.180 nan 8.190 nan 0.000 0.445 61 P HA -0.185 nan 4.420 nan 0.000 0.216 61 P C 1.688 178.984 177.300 -0.007 0.000 1.154 61 P CA 2.076 65.147 63.100 -0.049 0.000 0.865 61 P CB -0.363 31.434 31.700 0.163 0.000 0.789 62 G N -0.264 108.571 108.800 0.058 0.000 2.418 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 62 G C 1.459 176.348 174.900 -0.019 0.000 1.158 62 G CA 0.644 45.792 45.100 0.081 0.000 0.771 62 G HN 0.240 nan 8.290 nan 0.000 0.545 63 L N -0.380 120.758 121.223 -0.143 0.000 2.042 63 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 63 L C 2.544 179.444 176.870 0.051 0.000 1.076 63 L CA 1.480 56.224 54.840 -0.159 0.000 0.749 63 L CB -0.769 41.080 42.059 -0.349 0.000 0.893 63 L HN 0.260 nan 8.230 nan 0.000 0.432 64 Y N -0.776 119.497 120.300 -0.046 0.000 2.256 64 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 64 Y C 2.670 178.572 175.900 0.003 0.000 1.155 64 Y CA 0.990 59.080 58.100 -0.017 0.000 1.203 64 Y CB -1.307 37.138 38.460 -0.024 0.000 0.980 64 Y HN 0.050 nan 8.280 nan 0.000 0.530 65 V N 0.130 120.130 119.914 0.143 0.000 2.295 65 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 65 V C 2.366 178.509 176.094 0.082 0.000 1.049 65 V CA 1.745 64.097 62.300 0.087 0.000 1.024 65 V CB -0.732 31.110 31.823 0.032 0.000 0.648 65 V HN 0.294 nan 8.190 nan 0.000 0.447 66 I N 0.510 121.093 120.570 0.022 0.000 2.127 66 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 66 I C 2.413 178.568 176.117 0.064 0.000 1.075 66 I CA 2.345 63.539 61.300 -0.176 0.000 1.334 66 I CB -0.548 37.273 38.000 -0.300 0.000 1.040 66 I HN 0.406 nan 8.210 nan 0.000 0.405 67 D N 0.243 120.818 120.400 0.292 0.000 2.123 67 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 67 D C 2.268 178.701 176.300 0.221 0.000 0.992 67 D CA 1.738 56.000 54.000 0.436 0.000 0.833 67 D CB 0.023 41.058 40.800 0.392 0.000 0.954 67 D HN 0.138 nan 8.370 nan 0.000 0.455 68 S N -1.202 114.576 115.700 0.131 0.000 2.368 68 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 68 S C 2.097 176.721 174.600 0.041 0.000 1.029 68 S CA 0.895 59.134 58.200 0.065 0.000 0.988 68 S CB -0.384 62.842 63.200 0.042 0.000 0.838 68 S HN 0.344 nan 8.310 nan 0.000 0.462 69 I N 1.860 122.442 120.570 0.020 0.000 2.179 69 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 69 I C 2.460 178.551 176.117 -0.043 0.000 1.088 69 I CA 1.473 62.721 61.300 -0.087 0.000 1.357 69 I CB -0.534 37.363 38.000 -0.173 0.000 1.051 69 I HN 0.353 nan 8.210 nan 0.000 0.409 70 V N -0.738 119.199 119.914 0.038 0.000 2.358 70 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 70 V C 2.480 178.603 176.094 0.048 0.000 1.047 70 V CA 1.343 63.678 62.300 0.058 0.000 1.035 70 V CB -0.924 30.869 31.823 -0.051 0.000 0.658 70 V HN 0.294 nan 8.190 nan 0.000 0.452 71 R N 0.093 120.631 120.500 0.063 0.000 2.073 71 R HA -0.193 4.146 4.340 -0.000 0.000 0.234 71 R C 2.571 178.923 176.300 0.086 0.000 1.134 71 R CA 2.140 58.282 56.100 0.070 0.000 0.952 71 R CB -0.562 29.784 30.300 0.077 0.000 0.850 71 R HN 0.596 nan 8.270 nan 0.000 0.433 72 Q N 0.480 120.325 119.800 0.075 0.000 2.084 72 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 72 Q C 2.081 178.181 176.000 0.166 0.000 0.978 72 Q CA 2.043 57.904 55.803 0.096 0.000 0.844 72 Q CB -0.312 28.461 28.738 0.059 0.000 0.898 72 Q HN 0.174 nan 8.270 nan 0.000 0.426 73 S N -0.632 115.195 115.700 0.212 0.000 2.368 73 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 73 S C 1.876 176.680 174.600 0.340 0.000 1.029 73 S CA 1.186 59.638 58.200 0.421 0.000 0.988 73 S CB -0.123 63.376 63.200 0.499 0.000 0.838 73 S HN 0.465 nan 8.310 nan 0.000 0.462 74 R N -0.633 119.980 120.500 0.189 0.000 2.096 74 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 74 R C 2.386 178.742 176.300 0.094 0.000 1.127 74 R CA 1.707 57.875 56.100 0.114 0.000 0.968 74 R CB -0.571 29.756 30.300 0.045 0.000 0.861 74 R HN 0.640 nan 8.270 nan 0.000 0.440 75 H N 0.480 119.558 119.070 0.013 0.000 2.357 75 H HA -0.107 4.449 4.556 0.000 0.000 0.301 75 H C 2.133 177.411 175.328 -0.083 0.000 1.082 75 H CA 1.976 58.007 56.048 -0.028 0.000 1.342 75 H CB 0.124 29.867 29.762 -0.031 0.000 1.389 75 H HN 0.163 nan 8.280 nan 0.000 0.511 76 Q N -1.216 118.471 119.800 -0.188 0.000 2.163 76 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 76 Q C 0.870 176.489 176.000 -0.635 0.000 0.954 76 Q CA 1.341 56.848 55.803 -0.494 0.000 0.851 76 Q CB 0.170 28.571 28.738 -0.562 0.000 0.928 76 Q HN 0.512 nan 8.270 nan 0.000 0.459 77 F N -0.775 119.150 119.950 -0.043 0.000 2.717 77 F HA 0.423 4.950 4.527 -0.000 0.000 0.297 77 F C 0.751 176.514 175.800 -0.063 0.000 1.113 77 F CA 0.495 58.467 58.000 -0.048 0.000 1.319 77 F CB 1.311 40.293 39.000 -0.029 0.000 1.097 77 F HN 0.121 nan 8.300 nan 0.000 0.595 78 G N 0.615 109.457 108.800 0.070 0.000 2.674 78 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 78 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 78 G C 0.004 174.921 174.900 0.029 0.000 1.195 78 G CA -0.640 44.471 45.100 0.019 0.000 0.776 78 G HN 0.145 nan 8.290 nan 0.000 0.654 79 Q N -0.055 119.745 119.800 -0.000 0.000 2.124 79 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 79 Q C 2.107 178.087 176.000 -0.034 0.000 0.977 79 Q CA 1.623 57.414 55.803 -0.019 0.000 0.850 79 Q CB 0.048 28.768 28.738 -0.029 0.000 0.901 79 Q HN 0.654 nan 8.270 nan 0.000 0.429 80 E N 0.489 120.672 120.200 -0.029 0.000 2.208 80 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 80 E C 1.535 178.106 176.600 -0.048 0.000 0.988 80 E CA 0.764 57.141 56.400 -0.039 0.000 0.828 80 E CB 0.195 29.876 29.700 -0.031 0.000 0.763 80 E HN 0.189 nan 8.360 nan 0.000 0.478 81 K N 0.925 121.306 120.400 -0.032 0.000 2.352 81 K HA 0.015 4.334 4.320 -0.000 0.000 0.194 81 K C 0.204 176.747 176.600 -0.095 0.000 1.038 81 K CA -0.072 56.183 56.287 -0.054 0.000 1.023 81 K CB -0.120 32.374 32.500 -0.009 0.000 0.840 81 K HN 0.081 nan 8.250 nan 0.000 0.519 82 D N 1.182 121.557 120.400 -0.042 0.000 2.531 82 D HA -0.069 4.571 4.640 -0.000 0.000 0.239 82 D C 1.205 177.394 176.300 -0.184 0.000 1.144 82 D CA 0.060 54.032 54.000 -0.048 0.000 0.869 82 D CB 1.038 41.859 40.800 0.034 0.000 1.160 82 D HN -0.067 nan 8.370 nan 0.000 0.484 83 V N 1.727 121.417 119.914 -0.373 0.000 3.354 83 V HA 0.099 4.219 4.120 -0.000 0.000 0.258 83 V C 1.635 177.450 176.094 -0.465 0.000 1.159 83 V CA 0.463 62.397 62.300 -0.610 0.000 1.125 83 V CB -0.927 30.171 31.823 -1.207 0.000 0.774 83 V HN 0.468 nan 8.190 nan 0.000 0.464 84 F N 2.068 121.941 119.950 -0.128 0.000 2.128 84 F HA 0.267 4.794 4.527 0.000 0.000 0.295 84 F C 2.767 178.686 175.800 0.197 0.000 1.100 84 F CA 1.830 59.858 58.000 0.046 0.000 1.260 84 F CB -0.976 38.123 39.000 0.164 0.000 1.009 84 F HN 0.220 nan 8.300 nan 0.000 0.476 85 A N 0.303 123.281 122.820 0.263 0.000 1.902 85 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 85 A C -0.213 177.513 177.584 0.237 0.000 1.181 85 A CA 1.599 53.711 52.037 0.126 0.000 0.623 85 A CB -2.015 16.702 19.000 -0.473 0.000 0.818 85 A HN 0.224 nan 8.150 nan 0.000 0.443 86 P HA -0.163 nan 4.420 nan 0.000 0.215 86 P C 1.674 179.064 177.300 0.150 0.000 1.153 86 P CA 1.529 64.693 63.100 0.107 0.000 0.853 86 P CB -0.027 31.673 31.700 0.001 0.000 0.788 87 R N -0.799 119.772 120.500 0.119 0.000 2.075 87 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 87 R C 1.959 178.323 176.300 0.106 0.000 1.126 87 R CA 1.525 57.678 56.100 0.089 0.000 0.963 87 R CB -1.661 28.690 30.300 0.085 0.000 0.858 87 R HN 0.059 nan 8.270 nan 0.000 0.435 88 F N 0.826 120.919 119.950 0.237 0.000 2.250 88 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 88 F C 2.505 178.413 175.800 0.181 0.000 1.077 88 F CA 1.665 59.809 58.000 0.239 0.000 1.348 88 F CB -0.649 38.538 39.000 0.313 0.000 1.040 88 F HN 0.203 nan 8.300 nan 0.000 0.509 89 S N -0.102 115.828 115.700 0.384 0.000 2.419 89 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 89 S C 1.903 176.582 174.600 0.130 0.000 1.016 89 S CA 1.245 59.568 58.200 0.206 0.000 0.974 89 S CB -0.567 62.797 63.200 0.273 0.000 0.786 89 S HN 0.325 nan 8.310 nan 0.000 0.492 90 N N 3.153 121.933 118.700 0.134 0.000 2.069 90 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 90 N C 0.901 176.463 175.510 0.087 0.000 1.031 90 N CA 1.440 54.543 53.050 0.088 0.000 0.852 90 N CB -0.595 37.930 38.487 0.064 0.000 1.018 90 N HN 0.510 nan 8.380 nan 0.000 0.423 91 N N 0.316 119.087 118.700 0.119 0.000 2.214 91 N HA 0.142 4.882 4.740 -0.000 0.000 0.214 91 N C 1.335 176.934 175.510 0.149 0.000 1.132 91 N CA -0.149 52.974 53.050 0.120 0.000 0.856 91 N CB 0.581 39.142 38.487 0.124 0.000 1.020 91 N HN 0.256 nan 8.380 nan 0.000 0.509 92 I N 0.807 121.465 120.570 0.146 0.000 2.335 92 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 92 I C 1.511 177.745 176.117 0.195 0.000 1.129 92 I CA 1.007 62.412 61.300 0.176 0.000 1.402 92 I CB 0.198 38.201 38.000 0.004 0.000 1.069 92 I HN -0.021 nan 8.210 nan 0.000 0.424 93 I N -0.107 120.526 120.570 0.105 0.000 2.226 93 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 93 I C 2.695 178.912 176.117 0.166 0.000 1.100 93 I CA 1.513 62.880 61.300 0.111 0.000 1.374 93 I CB -1.543 36.497 38.000 0.066 0.000 1.057 93 I HN 0.268 nan 8.210 nan 0.000 0.413 94 S N 0.147 115.930 115.700 0.139 0.000 2.387 94 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 94 S C 2.067 176.747 174.600 0.134 0.000 1.026 94 S CA 1.884 60.158 58.200 0.124 0.000 0.972 94 S CB -0.192 63.065 63.200 0.096 0.000 0.814 94 S HN 0.463 nan 8.310 nan 0.000 0.477 95 T N 1.320 115.975 114.554 0.169 0.000 2.684 95 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 95 T C 1.291 176.005 174.700 0.023 0.000 1.036 95 T CA 1.661 63.836 62.100 0.125 0.000 1.148 95 T CB -0.525 68.459 68.868 0.194 0.000 0.863 95 T HN 0.433 nan 8.240 nan 0.000 0.436 96 F N 1.268 121.202 119.950 -0.026 0.000 2.259 96 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 96 F C 2.699 178.478 175.800 -0.036 0.000 1.088 96 F CA 0.693 58.612 58.000 -0.134 0.000 1.358 96 F CB -0.495 38.440 39.000 -0.110 0.000 1.040 96 F HN 0.162 nan 8.300 nan 0.000 0.505 97 Q N 0.423 120.364 119.800 0.235 0.000 2.096 97 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 97 Q C 1.920 177.987 176.000 0.112 0.000 0.982 97 Q CA 1.905 57.831 55.803 0.206 0.000 0.850 97 Q CB -0.093 28.734 28.738 0.148 0.000 0.901 97 Q HN 0.311 nan 8.270 nan 0.000 0.422 98 N N 0.353 119.075 118.700 0.037 0.000 2.142 98 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 98 N C 1.876 177.336 175.510 -0.083 0.000 1.023 98 N CA 1.058 54.099 53.050 -0.015 0.000 0.852 98 N CB -0.349 38.126 38.487 -0.021 0.000 0.998 98 N HN 0.277 nan 8.380 nan 0.000 0.424 99 L N -0.323 120.771 121.223 -0.216 0.000 2.079 99 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 99 L C 1.587 178.306 176.870 -0.253 0.000 1.081 99 L CA 1.063 55.688 54.840 -0.359 0.000 0.752 99 L CB -0.491 41.118 42.059 -0.749 0.000 0.896 99 L HN 0.153 nan 8.230 nan 0.000 0.433 100 Y N -0.067 120.196 120.300 -0.062 0.000 2.632 100 Y HA -0.037 4.513 4.550 -0.000 0.000 0.301 100 Y C 1.510 177.393 175.900 -0.029 0.000 1.172 100 Y CA 0.319 58.405 58.100 -0.024 0.000 1.328 100 Y CB -0.464 38.012 38.460 0.027 0.000 1.016 100 Y HN 0.059 nan 8.280 nan 0.000 0.529 101 R N 0.191 120.740 120.500 0.082 0.000 3.541 101 R HA 0.187 4.527 4.340 -0.000 0.000 0.277 101 R C -0.034 176.265 176.300 -0.002 0.000 1.539 101 R CA -0.163 55.959 56.100 0.037 0.000 1.338 101 R CB -0.641 29.671 30.300 0.020 0.000 1.343 101 R HN 0.244 nan 8.270 nan 0.000 0.623 102 C N -1.756 117.544 119.300 -0.001 0.000 2.345 102 C HA 0.674 5.133 4.460 -0.000 0.000 0.370 102 C C -2.266 172.712 174.990 -0.020 0.000 1.209 102 C CA -2.785 56.212 59.018 -0.034 0.000 2.133 102 C CB 1.212 28.914 27.740 -0.064 0.000 2.293 102 C HN 0.168 nan 8.230 nan 0.000 0.544 103 P HA 0.208 nan 4.420 nan 0.000 0.266 103 P C 1.017 178.308 177.300 -0.016 0.000 1.195 103 P CA 0.693 63.775 63.100 -0.031 0.000 0.768 103 P CB 0.244 31.916 31.700 -0.047 0.000 0.838 104 G N 2.618 111.412 108.800 -0.009 0.000 2.450 104 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 104 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 104 G C 0.945 175.843 174.900 -0.002 0.000 1.130 104 G CA 0.803 45.903 45.100 -0.001 0.000 0.760 104 G HN 0.623 nan 8.290 nan 0.000 0.557 105 D N 0.326 120.720 120.400 -0.011 0.000 2.371 105 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 105 D C 0.927 177.218 176.300 -0.014 0.000 0.986 105 D CA 0.683 54.676 54.000 -0.011 0.000 0.899 105 D CB -0.173 40.617 40.800 -0.016 0.000 0.902 105 D HN 0.186 nan 8.370 nan 0.000 0.530 106 D N -0.130 120.258 120.400 -0.021 0.000 2.389 106 D HA -0.002 4.637 4.640 -0.000 0.000 0.206 106 D C 1.698 177.989 176.300 -0.016 0.000 1.055 106 D CA 0.091 54.069 54.000 -0.037 0.000 0.856 106 D CB 0.151 40.907 40.800 -0.074 0.000 0.957 106 D HN 0.239 nan 8.370 nan 0.000 0.509 107 K N 1.064 121.478 120.400 0.023 0.000 2.063 107 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 107 K C 1.930 178.577 176.600 0.078 0.000 1.048 107 K CA 1.610 57.946 56.287 0.083 0.000 0.928 107 K CB 0.079 32.629 32.500 0.083 0.000 0.713 107 K HN 0.119 nan 8.250 nan 0.000 0.442 108 S N 0.701 116.427 115.700 0.043 0.000 2.400 108 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 108 S C 1.755 176.376 174.600 0.035 0.000 1.025 108 S CA 1.280 59.503 58.200 0.038 0.000 0.993 108 S CB -0.239 62.975 63.200 0.024 0.000 0.808 108 S HN 0.327 nan 8.310 nan 0.000 0.478 109 K N 0.779 121.192 120.400 0.022 0.000 2.148 109 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 109 K C 2.018 178.620 176.600 0.005 0.000 1.050 109 K CA 1.462 57.767 56.287 0.030 0.000 0.942 109 K CB -0.361 32.144 32.500 0.007 0.000 0.724 109 K HN 0.466 nan 8.250 nan 0.000 0.446 110 I N 0.301 120.858 120.570 -0.022 0.000 2.233 110 I HA -0.237 3.932 4.170 -0.000 0.000 0.243 110 I C 2.123 178.256 176.117 0.027 0.000 1.093 110 I CA 0.876 62.149 61.300 -0.045 0.000 1.380 110 I CB -0.245 37.718 38.000 -0.063 0.000 1.067 110 I HN -0.098 nan 8.210 nan 0.000 0.413 111 V N 0.990 120.960 119.914 0.092 0.000 2.392 111 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 111 V C 2.636 178.738 176.094 0.013 0.000 1.059 111 V CA 1.959 64.306 62.300 0.078 0.000 1.051 111 V CB -0.849 31.024 31.823 0.083 0.000 0.658 111 V HN 0.404 nan 8.190 nan 0.000 0.455 112 R N -0.099 120.404 120.500 0.004 0.000 2.080 112 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 112 R C 2.245 178.503 176.300 -0.070 0.000 1.137 112 R CA 1.963 58.056 56.100 -0.011 0.000 0.943 112 R CB -0.454 29.852 30.300 0.010 0.000 0.846 112 R HN 0.376 nan 8.270 nan 0.000 0.431 113 V N 1.295 121.131 119.914 -0.131 0.000 2.332 113 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 113 V C 2.360 178.136 176.094 -0.531 0.000 1.055 113 V CA 1.872 63.954 62.300 -0.363 0.000 1.038 113 V CB -0.431 31.120 31.823 -0.453 0.000 0.651 113 V HN 0.363 nan 8.190 nan 0.000 0.450 114 L N -0.024 121.009 121.223 -0.318 0.000 2.046 114 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 114 L C 2.464 179.348 176.870 0.023 0.000 1.077 114 L CA 1.442 56.198 54.840 -0.140 0.000 0.747 114 L CB -0.727 41.314 42.059 -0.029 0.000 0.896 114 L HN 0.376 nan 8.230 nan 0.000 0.432 115 N N 0.163 118.865 118.700 0.004 0.000 2.104 115 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 115 N C 1.892 177.447 175.510 0.075 0.000 1.024 115 N CA 1.281 54.357 53.050 0.044 0.000 0.853 115 N CB -0.320 38.182 38.487 0.025 0.000 1.008 115 N HN 0.274 nan 8.380 nan 0.000 0.424 116 L N -1.160 120.094 121.223 0.051 0.000 2.072 116 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 116 L C 2.090 179.116 176.870 0.260 0.000 1.079 116 L CA 0.593 55.497 54.840 0.106 0.000 0.752 116 L CB -0.340 41.755 42.059 0.060 0.000 0.906 116 L HN 0.199 nan 8.230 nan 0.000 0.436 117 W N 0.651 122.012 121.300 0.102 0.000 2.338 117 W HA -0.232 4.427 4.660 -0.000 0.000 0.304 117 W C 2.703 179.285 176.519 0.106 0.000 1.212 117 W CA 1.179 58.602 57.345 0.130 0.000 1.264 117 W CB -0.957 28.644 29.460 0.235 0.000 1.142 117 W HN 0.308 nan 8.180 nan 0.000 0.512 118 Q N 0.542 120.543 119.800 0.335 0.000 2.050 118 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 118 Q C 2.424 178.510 176.000 0.143 0.000 0.980 118 Q CA 1.744 57.670 55.803 0.205 0.000 0.840 118 Q CB -0.393 28.436 28.738 0.150 0.000 0.898 118 Q HN -0.035 nan 8.270 nan 0.000 0.424 119 K N 0.465 120.941 120.400 0.128 0.000 2.063 119 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 119 K C 0.977 177.628 176.600 0.085 0.000 1.048 119 K CA 1.382 57.723 56.287 0.091 0.000 0.928 119 K CB -0.108 32.439 32.500 0.078 0.000 0.713 119 K HN 0.288 nan 8.250 nan 0.000 0.442 120 N N 1.381 120.147 118.700 0.109 0.000 2.322 120 N HA -0.019 4.721 4.740 -0.000 0.000 0.194 120 N C -0.614 174.926 175.510 0.050 0.000 1.126 120 N CA 0.110 53.208 53.050 0.080 0.000 0.845 120 N CB -0.092 38.454 38.487 0.098 0.000 0.976 120 N HN 0.210 nan 8.380 nan 0.000 0.475 121 N N -0.478 118.262 118.700 0.066 0.000 2.716 121 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 121 N C 0.840 176.318 175.510 -0.052 0.000 1.033 121 N CA 0.110 53.180 53.050 0.034 0.000 0.727 121 N CB -1.224 37.275 38.487 0.020 0.000 0.950 121 N HN -0.004 nan 8.380 nan 0.000 0.541 122 V N -1.425 118.432 119.914 -0.095 0.000 2.515 122 V HA -0.077 4.043 4.120 -0.000 0.000 0.250 122 V C 0.686 176.328 176.094 -0.753 0.000 1.058 122 V CA 1.645 63.685 62.300 -0.433 0.000 1.064 122 V CB -0.365 31.111 31.823 -0.579 0.000 0.675 122 V HN 0.333 nan 8.190 nan 0.000 0.461 123 F N -1.367 118.524 119.950 -0.099 0.000 2.603 123 F HA 0.642 5.168 4.527 -0.001 0.000 0.317 123 F C 0.062 175.860 175.800 -0.004 0.000 1.066 123 F CA -1.371 56.591 58.000 -0.063 0.000 0.941 123 F CB 1.386 40.343 39.000 -0.072 0.000 1.291 123 F HN -0.358 nan 8.300 nan 0.000 0.472 124 K N 0.093 120.606 120.400 0.187 0.000 2.180 124 K HA 0.207 4.526 4.320 -0.000 0.000 0.251 124 K C 1.234 177.902 176.600 0.114 0.000 1.014 124 K CA 0.244 56.599 56.287 0.114 0.000 0.913 124 K CB 1.150 33.697 32.500 0.080 0.000 1.008 124 K HN 0.545 nan 8.250 nan 0.000 0.490 125 S N 1.181 116.929 115.700 0.080 0.000 2.400 125 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 125 S C 1.205 175.834 174.600 0.049 0.000 1.025 125 S CA 1.915 60.154 58.200 0.065 0.000 0.993 125 S CB -0.407 62.822 63.200 0.049 0.000 0.808 125 S HN 0.684 nan 8.310 nan 0.000 0.478 126 E N -0.225 120.003 120.200 0.046 0.000 2.338 126 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 126 E C 1.802 178.414 176.600 0.019 0.000 1.007 126 E CA 1.040 57.459 56.400 0.031 0.000 0.849 126 E CB -0.245 29.474 29.700 0.031 0.000 0.774 126 E HN 0.601 nan 8.360 nan 0.000 0.506 127 I N 0.458 121.044 120.570 0.027 0.000 2.729 127 I HA -0.097 4.073 4.170 -0.000 0.000 0.256 127 I C 2.252 178.332 176.117 -0.062 0.000 1.115 127 I CA 0.083 61.365 61.300 -0.030 0.000 1.446 127 I CB 0.089 38.064 38.000 -0.042 0.000 1.176 127 I HN 0.071 nan 8.210 nan 0.000 0.446 128 I N 0.626 121.204 120.570 0.014 0.000 2.226 128 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 128 I C 2.526 178.640 176.117 -0.005 0.000 1.100 128 I CA 1.553 62.867 61.300 0.022 0.000 1.374 128 I CB -1.002 37.075 38.000 0.128 0.000 1.057 128 I HN 0.328 nan 8.210 nan 0.000 0.413 129 Q N 1.408 121.215 119.800 0.011 0.000 2.050 129 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 129 Q C -0.741 175.254 176.000 -0.008 0.000 0.980 129 Q CA 2.055 57.862 55.803 0.008 0.000 0.840 129 Q CB -1.342 27.405 28.738 0.015 0.000 0.898 129 Q HN 0.269 nan 8.270 nan 0.000 0.424 130 P HA -0.139 nan 4.420 nan 0.000 0.218 130 P C 0.972 178.259 177.300 -0.021 0.000 1.148 130 P CA 1.187 64.277 63.100 -0.016 0.000 0.822 130 P CB -0.130 31.561 31.700 -0.016 0.000 0.784 131 L N -1.438 119.738 121.223 -0.079 0.000 2.093 131 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 131 L C 2.677 179.565 176.870 0.030 0.000 1.085 131 L CA 1.138 55.912 54.840 -0.110 0.000 0.755 131 L CB -1.033 40.747 42.059 -0.465 0.000 0.904 131 L HN -0.086 nan 8.230 nan 0.000 0.435 132 L N -0.418 120.807 121.223 0.004 0.000 2.046 132 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 132 L C 2.246 179.116 176.870 0.000 0.000 1.077 132 L CA 1.036 55.893 54.840 0.028 0.000 0.747 132 L CB -0.624 41.447 42.059 0.020 0.000 0.896 132 L HN 0.258 nan 8.230 nan 0.000 0.432 133 D N -0.125 120.270 120.400 -0.009 0.000 2.117 133 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 133 D C 2.315 178.579 176.300 -0.059 0.000 0.987 133 D CA 1.378 55.363 54.000 -0.025 0.000 0.829 133 D CB -0.129 40.663 40.800 -0.013 0.000 0.961 133 D HN 0.296 nan 8.370 nan 0.000 0.460 134 M N 0.391 119.962 119.600 -0.049 0.000 2.159 134 M HA -0.134 4.345 4.480 -0.000 0.000 0.263 134 M C 2.274 178.310 176.300 -0.440 0.000 1.063 134 M CA 1.367 56.589 55.300 -0.130 0.000 1.110 134 M CB -0.135 32.507 32.600 0.070 0.000 1.374 134 M HN -0.014 nan 8.290 nan 0.000 0.411 135 A N 0.371 122.919 122.820 -0.455 0.000 1.902 135 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 135 A C 2.357 179.784 177.584 -0.261 0.000 1.181 135 A CA 1.943 53.671 52.037 -0.516 0.000 0.623 135 A CB -0.956 17.957 19.000 -0.146 0.000 0.818 135 A HN 0.499 nan 8.150 nan 0.000 0.443 136 A N -0.340 122.392 122.820 -0.147 0.000 1.969 136 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 136 A C 2.403 179.930 177.584 -0.095 0.000 1.169 136 A CA 1.865 53.847 52.037 -0.091 0.000 0.635 136 A CB -0.813 18.155 19.000 -0.053 0.000 0.810 136 A HN 1.051 nan 8.150 nan 0.000 0.445 137 A N -0.452 122.300 122.820 -0.113 0.000 2.066 137 A HA 0.276 4.596 4.320 -0.000 0.000 0.218 137 A C 1.270 178.796 177.584 -0.097 0.000 1.157 137 A CA 0.182 52.166 52.037 -0.088 0.000 0.670 137 A CB -0.472 18.484 19.000 -0.074 0.000 0.804 137 A HN 0.474 nan 8.150 nan 0.000 0.453 138 L N 0.000 121.135 121.223 -0.146 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 138 L CB 0.000 41.953 42.059 -0.176 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502