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 1jts_1_M DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.006 0.000 1.109 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 1.346 120.051 118.700 0.008 0.000 2.458 13 N HA 0.325 5.069 4.740 0.008 0.000 0.258 13 N C -0.029 175.490 175.510 0.014 0.000 1.219 13 N CA 0.232 53.289 53.050 0.012 0.000 0.902 13 N CB -0.076 38.419 38.487 0.014 0.000 1.076 13 N HN 0.516 nan 8.380 nan 0.000 0.455 14 L N 2.113 123.347 121.223 0.018 0.000 2.466 14 L HA 0.256 4.601 4.340 0.008 0.000 0.257 14 L C 0.438 177.328 176.870 0.033 0.000 1.189 14 L CA -0.792 54.059 54.840 0.018 0.000 0.813 14 L CB 0.270 42.339 42.059 0.016 0.000 1.118 14 L HN 0.372 nan 8.230 nan 0.000 0.471 15 L N 0.611 121.849 121.223 0.026 0.000 2.375 15 L HA 0.292 4.636 4.340 0.008 0.000 0.268 15 L C -0.253 176.657 176.870 0.066 0.000 1.058 15 L CA -0.273 54.594 54.840 0.046 0.000 0.803 15 L CB 1.203 43.275 42.059 0.020 0.000 1.212 15 L HN 0.442 nan 8.230 nan 0.000 0.451 16 Y N 1.111 121.409 120.300 -0.004 0.000 2.359 16 Y HA 0.307 4.862 4.550 0.008 0.000 0.330 16 Y C 0.181 176.078 175.900 -0.005 0.000 1.143 16 Y CA 0.544 58.642 58.100 -0.004 0.000 1.318 16 Y CB 0.971 39.429 38.460 -0.003 0.000 1.234 16 Y HN 0.624 nan 8.280 nan 0.000 0.522 17 T N 5.844 119.736 114.554 -1.105 0.000 3.047 17 T HA 0.264 4.619 4.350 0.008 0.000 0.340 17 T C 0.084 174.295 174.700 -0.814 0.000 1.421 17 T CA -0.820 60.774 62.100 -0.844 0.000 1.090 17 T CB 1.066 69.728 68.868 -0.344 0.000 1.292 17 T HN 0.849 nan 8.240 nan 0.000 0.480 18 R N 1.992 122.163 120.500 -0.547 0.000 2.357 18 R HA 0.050 4.395 4.340 0.008 0.000 0.202 18 R C 0.909 177.124 176.300 -0.141 0.000 1.047 18 R CA 0.037 55.997 56.100 -0.234 0.000 1.034 18 R CB -0.097 30.146 30.300 -0.095 0.000 0.875 18 R HN 0.416 nan 8.270 nan 0.000 0.473 19 N N 2.927 121.527 118.700 -0.166 0.000 2.423 19 N HA -0.095 4.650 4.740 0.008 0.000 0.275 19 N C -0.246 175.220 175.510 -0.073 0.000 1.283 19 N CA 0.306 53.296 53.050 -0.100 0.000 0.932 19 N CB 0.578 39.006 38.487 -0.099 0.000 1.185 19 N HN 0.175 nan 8.380 nan 0.000 0.483 20 D N 3.216 123.590 120.400 -0.042 0.000 2.652 20 D HA -0.024 4.620 4.640 0.008 0.000 0.247 20 D C -0.171 176.119 176.300 -0.017 0.000 1.232 20 D CA -0.173 53.815 54.000 -0.020 0.000 0.863 20 D CB -0.320 40.475 40.800 -0.008 0.000 1.023 20 D HN 0.015 nan 8.370 nan 0.000 0.474 21 V N 1.428 121.327 119.914 -0.025 0.000 2.509 21 V HA 0.128 4.252 4.120 0.008 0.000 0.284 21 V C 0.876 176.963 176.094 -0.012 0.000 1.047 21 V CA -0.892 61.396 62.300 -0.019 0.000 0.952 21 V CB 1.341 33.149 31.823 -0.025 0.000 0.988 21 V HN 0.468 nan 8.190 nan 0.000 0.469 22 S N 2.340 118.036 115.700 -0.007 0.000 2.573 22 S HA -0.062 4.413 4.470 0.008 0.000 0.297 22 S C 0.771 175.370 174.600 -0.002 0.000 1.280 22 S CA -0.129 58.070 58.200 -0.002 0.000 1.061 22 S CB 0.169 63.367 63.200 -0.002 0.000 0.812 22 S HN 0.768 nan 8.310 nan 0.000 0.500 23 D N 2.415 122.818 120.400 0.005 0.000 2.203 23 D HA -0.123 4.522 4.640 0.008 0.000 0.199 23 D C 1.963 178.264 176.300 0.001 0.000 0.997 23 D CA 1.788 55.791 54.000 0.006 0.000 0.863 23 D CB -0.220 40.588 40.800 0.013 0.000 0.928 23 D HN 0.597 nan 8.370 nan 0.000 0.458 24 S N -0.248 115.452 115.700 0.000 0.000 2.336 24 S HA -0.209 4.265 4.470 0.008 0.000 0.214 24 S C 1.873 176.470 174.600 -0.006 0.000 1.032 24 S CA 1.350 59.549 58.200 -0.002 0.000 1.001 24 S CB -0.319 62.879 63.200 -0.002 0.000 0.953 24 S HN 0.078 nan 8.310 nan 0.000 0.430 25 E N 1.183 121.378 120.200 -0.008 0.000 2.169 25 E HA -0.190 4.165 4.350 0.008 0.000 0.202 25 E C 1.984 178.575 176.600 -0.014 0.000 1.016 25 E CA 1.648 58.041 56.400 -0.011 0.000 0.817 25 E CB -0.207 29.485 29.700 -0.012 0.000 0.736 25 E HN 0.518 nan 8.360 nan 0.000 0.462 26 K N -0.045 120.347 120.400 -0.013 0.000 1.973 26 K HA -0.138 4.186 4.320 0.008 0.000 0.212 26 K C 2.269 178.860 176.600 -0.015 0.000 1.047 26 K CA 1.690 57.968 56.287 -0.017 0.000 0.937 26 K CB -0.214 32.277 32.500 -0.016 0.000 0.721 26 K HN 0.031 nan 8.250 nan 0.000 0.440 27 K N 0.541 120.935 120.400 -0.009 0.000 2.074 27 K HA -0.175 4.150 4.320 0.008 0.000 0.209 27 K C 2.254 178.848 176.600 -0.010 0.000 1.048 27 K CA 1.326 57.609 56.287 -0.008 0.000 0.926 27 K CB -0.233 32.265 32.500 -0.004 0.000 0.713 27 K HN 0.181 nan 8.250 nan 0.000 0.444 28 A N 1.153 123.967 122.820 -0.010 0.000 1.851 28 A HA -0.210 4.115 4.320 0.008 0.000 0.216 28 A C 2.327 179.902 177.584 -0.015 0.000 1.195 28 A CA 2.377 54.407 52.037 -0.011 0.000 0.622 28 A CB -1.229 17.765 19.000 -0.011 0.000 0.831 28 A HN 0.288 nan 8.150 nan 0.000 0.444 29 T N -0.112 114.431 114.554 -0.019 0.000 2.652 29 T HA -0.161 4.193 4.350 0.008 0.000 0.267 29 T C 1.865 176.549 174.700 -0.027 0.000 1.039 29 T CA 1.770 63.855 62.100 -0.024 0.000 1.153 29 T CB -0.692 68.160 68.868 -0.027 0.000 0.863 29 T HN 0.149 nan 8.240 nan 0.000 0.428 30 V N 1.972 121.872 119.914 -0.024 0.000 2.439 30 V HA -0.204 3.921 4.120 0.008 0.000 0.253 30 V C 2.611 178.692 176.094 -0.021 0.000 1.074 30 V CA 1.731 64.017 62.300 -0.024 0.000 1.076 30 V CB -0.615 31.196 31.823 -0.019 0.000 0.664 30 V HN 0.480 nan 8.190 nan 0.000 0.461 31 E N -0.412 119.778 120.200 -0.017 0.000 2.076 31 E HA -0.120 4.234 4.350 0.008 0.000 0.190 31 E C 2.084 178.675 176.600 -0.016 0.000 0.979 31 E CA 0.739 57.131 56.400 -0.013 0.000 0.807 31 E CB -0.562 29.132 29.700 -0.009 0.000 0.761 31 E HN 0.493 nan 8.360 nan 0.000 0.454 32 L N 1.051 122.262 121.223 -0.020 0.000 2.017 32 L HA -0.120 4.225 4.340 0.008 0.000 0.208 32 L C 2.168 179.017 176.870 -0.034 0.000 1.073 32 L CA 1.484 56.310 54.840 -0.023 0.000 0.745 32 L CB -0.696 41.348 42.059 -0.026 0.000 0.894 32 L HN 0.045 nan 8.230 nan 0.000 0.432 33 L N -0.583 120.613 121.223 -0.045 0.000 2.005 33 L HA -0.197 4.147 4.340 0.008 0.000 0.207 33 L C 2.369 179.202 176.870 -0.061 0.000 1.072 33 L CA 1.381 56.180 54.840 -0.068 0.000 0.744 33 L CB -0.909 41.109 42.059 -0.068 0.000 0.895 33 L HN 0.340 nan 8.230 nan 0.000 0.433 34 N N 0.028 118.704 118.700 -0.039 0.000 2.334 34 N HA -0.200 4.544 4.740 0.008 0.000 0.187 34 N C 1.923 177.425 175.510 -0.013 0.000 1.016 34 N CA 1.110 54.145 53.050 -0.025 0.000 0.879 34 N CB -0.108 38.370 38.487 -0.015 0.000 0.965 34 N HN 0.314 nan 8.380 nan 0.000 0.438 35 R N 0.625 121.118 120.500 -0.011 0.000 2.061 35 R HA -0.044 4.300 4.340 0.008 0.000 0.230 35 R C 2.063 178.379 176.300 0.026 0.000 1.140 35 R CA 1.068 57.173 56.100 0.008 0.000 0.940 35 R CB 0.027 30.331 30.300 0.006 0.000 0.839 35 R HN 0.203 nan 8.270 nan 0.000 0.429 36 Q N 0.157 119.960 119.800 0.004 0.000 2.061 36 Q HA -0.151 4.193 4.340 0.008 0.000 0.204 36 Q C 2.277 178.290 176.000 0.022 0.000 0.984 36 Q CA 1.440 57.258 55.803 0.024 0.000 0.846 36 Q CB -0.637 28.017 28.738 -0.140 0.000 0.902 36 Q HN 0.210 nan 8.270 nan 0.000 0.421 37 V N 1.653 121.524 119.914 -0.071 0.000 2.250 37 V HA -0.298 3.826 4.120 0.008 0.000 0.250 37 V C 2.432 178.562 176.094 0.059 0.000 1.060 37 V CA 1.915 64.190 62.300 -0.042 0.000 1.030 37 V CB -0.695 31.101 31.823 -0.045 0.000 0.643 37 V HN 0.290 nan 8.190 nan 0.000 0.445 38 I N -0.608 119.992 120.570 0.050 0.000 2.151 38 I HA -0.373 3.802 4.170 0.008 0.000 0.243 38 I C 2.671 178.838 176.117 0.084 0.000 1.080 38 I CA 2.206 63.540 61.300 0.056 0.000 1.339 38 I CB -0.456 37.567 38.000 0.038 0.000 1.039 38 I HN 0.420 nan 8.210 nan 0.000 0.409 39 Q N 0.476 120.346 119.800 0.118 0.000 2.050 39 Q HA -0.220 4.125 4.340 0.008 0.000 0.202 39 Q C 2.276 178.347 176.000 0.117 0.000 0.980 39 Q CA 1.956 57.826 55.803 0.113 0.000 0.840 39 Q CB -0.060 28.764 28.738 0.143 0.000 0.898 39 Q HN 0.332 nan 8.270 nan 0.000 0.424 40 F N 0.501 120.420 119.950 -0.052 0.000 2.113 40 F HA -0.161 4.370 4.527 0.006 0.000 0.297 40 F C 2.128 177.902 175.800 -0.043 0.000 1.103 40 F CA 0.962 58.928 58.000 -0.056 0.000 1.248 40 F CB -0.419 38.567 39.000 -0.024 0.000 0.999 40 F HN 0.096 nan 8.300 nan 0.000 0.475 41 I N -0.026 120.651 120.570 0.178 0.000 2.151 41 I HA -0.357 3.818 4.170 0.008 0.000 0.243 41 I C 2.220 178.361 176.117 0.039 0.000 1.080 41 I CA 2.025 63.378 61.300 0.088 0.000 1.339 41 I CB -0.474 37.565 38.000 0.065 0.000 1.039 41 I HN 0.117 nan 8.210 nan 0.000 0.409 42 D N 0.660 121.078 120.400 0.030 0.000 2.117 42 D HA -0.181 4.464 4.640 0.008 0.000 0.198 42 D C 1.995 178.269 176.300 -0.045 0.000 0.982 42 D CA 0.878 54.879 54.000 0.002 0.000 0.828 42 D CB 0.016 40.823 40.800 0.013 0.000 0.967 42 D HN 0.119 nan 8.370 nan 0.000 0.464 43 L N 0.470 121.633 121.223 -0.101 0.000 2.046 43 L HA -0.135 4.210 4.340 0.008 0.000 0.208 43 L C 2.355 179.132 176.870 -0.154 0.000 1.077 43 L CA 2.269 56.984 54.840 -0.210 0.000 0.747 43 L CB -1.096 40.693 42.059 -0.449 0.000 0.896 43 L HN 0.189 nan 8.230 nan 0.000 0.432 44 S N -0.956 114.687 115.700 -0.095 0.000 2.356 44 S HA -0.223 4.252 4.470 0.008 0.000 0.223 44 S C 2.113 176.651 174.600 -0.103 0.000 1.032 44 S CA 1.562 59.724 58.200 -0.064 0.000 1.005 44 S CB -1.139 62.054 63.200 -0.011 0.000 0.867 44 S HN 0.478 nan 8.310 nan 0.000 0.449 45 L N 0.750 121.928 121.223 -0.074 0.000 2.079 45 L HA -0.066 4.278 4.340 0.008 0.000 0.210 45 L C 2.644 179.432 176.870 -0.137 0.000 1.081 45 L CA 1.424 56.217 54.840 -0.078 0.000 0.752 45 L CB -0.571 41.480 42.059 -0.013 0.000 0.896 45 L HN 0.350 nan 8.230 nan 0.000 0.433 46 I N -0.874 119.614 120.570 -0.137 0.000 2.252 46 I HA -0.255 3.920 4.170 0.008 0.000 0.245 46 I C 2.459 178.386 176.117 -0.317 0.000 1.102 46 I CA 1.401 62.559 61.300 -0.235 0.000 1.385 46 I CB -0.462 37.445 38.000 -0.156 0.000 1.064 46 I HN 0.263 nan 8.210 nan 0.000 0.414 47 T N 0.557 115.002 114.554 -0.182 0.000 2.684 47 T HA -0.193 4.162 4.350 0.008 0.000 0.267 47 T C 2.012 176.509 174.700 -0.339 0.000 1.036 47 T CA 1.133 63.142 62.100 -0.152 0.000 1.148 47 T CB -0.147 68.704 68.868 -0.028 0.000 0.863 47 T HN 0.122 nan 8.240 nan 0.000 0.436 48 K N 0.848 120.962 120.400 -0.477 0.000 2.057 48 K HA -0.065 4.259 4.320 0.008 0.000 0.207 48 K C 2.488 178.583 176.600 -0.841 0.000 1.049 48 K CA 1.283 57.042 56.287 -0.880 0.000 0.931 48 K CB -0.469 31.375 32.500 -1.094 0.000 0.714 48 K HN 0.325 nan 8.250 nan 0.000 0.440 49 Q N 0.599 120.135 119.800 -0.440 0.000 2.061 49 Q HA -0.111 4.233 4.340 0.008 0.000 0.204 49 Q C 1.808 177.741 176.000 -0.113 0.000 0.984 49 Q CA 2.271 58.010 55.803 -0.107 0.000 0.846 49 Q CB -0.399 28.270 28.738 -0.116 0.000 0.902 49 Q HN 0.253 nan 8.270 nan 0.000 0.421 50 A N -0.367 122.272 122.820 -0.301 0.000 1.845 50 A HA -0.240 4.084 4.320 0.008 0.000 0.215 50 A C 2.034 179.422 177.584 -0.327 0.000 1.195 50 A CA 1.940 53.794 52.037 -0.304 0.000 0.616 50 A CB -1.414 17.518 19.000 -0.113 0.000 0.832 50 A HN 0.770 nan 8.150 nan 0.000 0.443 51 H N -1.677 117.191 119.070 -0.336 0.000 2.292 51 H HA -0.261 4.299 4.556 0.006 0.000 0.292 51 H C 1.837 177.189 175.328 0.040 0.000 1.100 51 H CA 2.700 58.581 56.048 -0.278 0.000 1.238 51 H CB -0.352 29.093 29.762 -0.528 0.000 1.355 51 H HN 0.606 nan 8.280 nan 0.000 0.484 52 W N 0.709 121.971 121.300 -0.065 0.000 2.358 52 W HA -0.035 4.627 4.660 0.004 0.000 0.303 52 W C 1.261 177.772 176.519 -0.014 0.000 1.208 52 W CA 0.990 58.307 57.345 -0.048 0.000 1.274 52 W CB -0.604 28.879 29.460 0.038 0.000 1.138 52 W HN 0.392 nan 8.180 nan 0.000 0.515 53 N N 0.223 119.020 118.700 0.161 0.000 2.251 53 N HA 0.062 4.806 4.740 0.008 0.000 0.217 53 N C 0.408 175.920 175.510 0.003 0.000 1.124 53 N CA 0.183 53.287 53.050 0.090 0.000 0.843 53 N CB -0.039 38.503 38.487 0.092 0.000 1.024 53 N HN 0.211 nan 8.380 nan 0.000 0.501 54 M N -0.402 119.186 119.600 -0.019 0.000 2.359 54 M HA 0.520 5.005 4.480 0.008 0.000 0.322 54 M C -0.386 176.038 176.300 0.207 0.000 1.166 54 M CA -0.280 55.082 55.300 0.103 0.000 1.067 54 M CB 1.567 34.214 32.600 0.078 0.000 1.523 54 M HN -0.241 nan 8.290 nan 0.000 0.467 55 R N 0.334 120.949 120.500 0.193 0.000 2.680 55 R HA 0.808 5.153 4.340 0.008 0.000 0.269 55 R C -0.708 175.650 176.300 0.095 0.000 1.026 55 R CA -0.225 55.886 56.100 0.019 0.000 0.889 55 R CB 2.383 32.674 30.300 -0.014 0.000 1.241 55 R HN 1.177 nan 8.270 nan 0.000 0.463 56 G N 0.517 109.343 108.800 0.043 0.000 2.362 56 G HA2 0.213 4.178 3.960 0.008 0.000 0.517 56 G HA3 0.213 4.178 3.960 0.008 0.000 0.517 56 G C -1.116 173.848 174.900 0.107 0.000 1.256 56 G CA -0.580 44.563 45.100 0.072 0.000 1.027 56 G HN 0.769 nan 8.290 nan 0.000 0.491 57 A N -0.229 122.638 122.820 0.078 0.000 2.565 57 A HA 0.472 4.797 4.320 0.008 0.000 0.237 57 A C 1.310 178.942 177.584 0.080 0.000 1.053 57 A CA 1.799 53.876 52.037 0.067 0.000 0.755 57 A CB -0.325 18.701 19.000 0.042 0.000 0.980 57 A HN 2.604 nan 8.150 nan 0.000 0.506 58 N N 0.020 118.757 118.700 0.062 0.000 2.725 58 N HA -0.258 4.487 4.740 0.008 0.000 0.249 58 N C 0.030 175.561 175.510 0.035 0.000 1.103 58 N CA 1.464 54.530 53.050 0.027 0.000 0.707 58 N CB -1.767 36.714 38.487 -0.010 0.000 1.043 58 N HN 0.812 nan 8.380 nan 0.000 0.553 59 F N 0.426 120.361 119.950 -0.024 0.000 2.031 59 F HA -0.115 4.415 4.527 0.006 0.000 0.295 59 F C 2.080 177.868 175.800 -0.020 0.000 1.133 59 F CA 1.821 59.806 58.000 -0.026 0.000 1.188 59 F CB -0.643 38.327 39.000 -0.050 0.000 0.974 59 F HN 0.200 nan 8.300 nan 0.000 0.473 60 I N 1.425 121.737 120.570 -0.431 0.000 2.118 60 I HA -0.285 3.890 4.170 0.008 0.000 0.241 60 I C 2.455 178.363 176.117 -0.348 0.000 1.070 60 I CA 1.910 62.896 61.300 -0.523 0.000 1.327 60 I CB -1.285 36.672 38.000 -0.072 0.000 1.034 60 I HN 0.311 nan 8.210 nan 0.000 0.405 61 A N -0.650 122.040 122.820 -0.217 0.000 1.933 61 A HA -0.152 4.173 4.320 0.008 0.000 0.218 61 A C 2.371 179.807 177.584 -0.248 0.000 1.175 61 A CA 2.179 54.097 52.037 -0.199 0.000 0.628 61 A CB -1.200 17.704 19.000 -0.159 0.000 0.814 61 A HN 0.359 nan 8.150 nan 0.000 0.444 62 V N -0.448 119.317 119.914 -0.248 0.000 2.379 62 V HA -0.232 3.892 4.120 0.008 0.000 0.245 62 V C 2.463 178.393 176.094 -0.273 0.000 1.044 62 V CA 1.928 64.083 62.300 -0.242 0.000 1.036 62 V CB -0.995 30.738 31.823 -0.150 0.000 0.664 62 V HN 0.801 nan 8.190 nan 0.000 0.453 63 H N 0.881 119.675 119.070 -0.461 0.000 2.289 63 H HA -0.206 4.354 4.556 0.007 0.000 0.296 63 H C 2.296 177.512 175.328 -0.187 0.000 1.091 63 H CA 2.399 58.196 56.048 -0.417 0.000 1.274 63 H CB 0.191 29.363 29.762 -0.983 0.000 1.364 63 H HN 0.559 nan 8.280 nan 0.000 0.490 64 E N 0.165 120.220 120.200 -0.241 0.000 2.107 64 E HA -0.145 4.210 4.350 0.008 0.000 0.191 64 E C 2.536 178.909 176.600 -0.379 0.000 0.982 64 E CA 0.671 56.918 56.400 -0.255 0.000 0.809 64 E CB -0.064 29.541 29.700 -0.157 0.000 0.756 64 E HN 0.465 nan 8.360 nan 0.000 0.459 65 M N 0.804 120.149 119.600 -0.425 0.000 2.080 65 M HA -0.215 4.269 4.480 0.008 0.000 0.260 65 M C 1.900 177.580 176.300 -1.033 0.000 1.068 65 M CA 1.356 56.279 55.300 -0.629 0.000 1.109 65 M CB 0.006 32.272 32.600 -0.557 0.000 1.342 65 M HN 0.116 nan 8.290 nan 0.000 0.405 66 L N 1.002 121.735 121.223 -0.817 0.000 2.043 66 L HA -0.278 4.066 4.340 0.008 0.000 0.212 66 L C 2.229 178.685 176.870 -0.691 0.000 1.075 66 L CA 1.957 56.341 54.840 -0.760 0.000 0.752 66 L CB -1.508 40.302 42.059 -0.416 0.000 0.891 66 L HN 0.395 nan 8.230 nan 0.000 0.432 67 D N -0.761 119.226 120.400 -0.688 0.000 2.123 67 D HA -0.159 4.486 4.640 0.008 0.000 0.196 67 D C 2.087 178.138 176.300 -0.414 0.000 0.992 67 D CA 1.400 55.032 54.000 -0.612 0.000 0.833 67 D CB -0.055 40.410 40.800 -0.560 0.000 0.954 67 D HN 0.397 nan 8.370 nan 0.000 0.455 68 G N 0.111 108.650 108.800 -0.435 0.000 2.446 68 G HA2 -0.273 3.692 3.960 0.008 0.000 0.217 68 G HA3 -0.273 3.692 3.960 0.008 0.000 0.217 68 G C 1.470 176.251 174.900 -0.198 0.000 1.168 68 G CA 0.489 45.415 45.100 -0.290 0.000 0.771 68 G HN 0.182 nan 8.290 nan 0.000 0.551 69 F N 0.840 120.519 119.950 -0.452 0.000 2.095 69 F HA 0.016 4.547 4.527 0.008 0.000 0.298 69 F C 2.663 178.353 175.800 -0.183 0.000 1.104 69 F CA 0.950 58.595 58.000 -0.592 0.000 1.232 69 F CB -1.146 37.511 39.000 -0.572 0.000 0.987 69 F HN 0.068 nan 8.300 nan 0.000 0.475 70 R N 0.001 120.501 120.500 -0.000 0.000 2.113 70 R HA -0.196 4.148 4.340 0.008 0.000 0.244 70 R C 2.146 178.450 176.300 0.006 0.000 1.142 70 R CA 2.337 58.419 56.100 -0.031 0.000 0.953 70 R CB -0.684 29.507 30.300 -0.182 0.000 0.860 70 R HN 0.241 nan 8.270 nan 0.000 0.438 71 T N 0.345 114.882 114.554 -0.029 0.000 2.746 71 T HA -0.141 4.214 4.350 0.008 0.000 0.267 71 T C 1.721 176.452 174.700 0.052 0.000 1.039 71 T CA 1.426 63.523 62.100 -0.005 0.000 1.142 71 T CB -0.229 68.620 68.868 -0.032 0.000 0.866 71 T HN 0.471 nan 8.240 nan 0.000 0.444 72 A N 1.119 124.017 122.820 0.131 0.000 1.873 72 A HA 0.027 4.351 4.320 0.008 0.000 0.215 72 A C 2.168 179.915 177.584 0.272 0.000 1.186 72 A CA 1.027 53.192 52.037 0.212 0.000 0.616 72 A CB -0.782 18.529 19.000 0.519 0.000 0.823 72 A HN 0.321 nan 8.150 nan 0.000 0.442 73 L N 0.130 121.575 121.223 0.369 0.000 1.971 73 L HA -0.222 4.122 4.340 0.008 0.000 0.215 73 L C 2.477 179.533 176.870 0.310 0.000 1.072 73 L CA 1.857 56.941 54.840 0.406 0.000 0.758 73 L CB -0.912 41.292 42.059 0.242 0.000 0.889 73 L HN 0.436 nan 8.230 nan 0.000 0.433 74 I N -1.544 119.122 120.570 0.159 0.000 2.151 74 I HA -0.450 3.724 4.170 0.008 0.000 0.243 74 I C 2.829 178.974 176.117 0.046 0.000 1.080 74 I CA 1.561 62.914 61.300 0.088 0.000 1.339 74 I CB -0.528 37.496 38.000 0.039 0.000 1.039 74 I HN 0.509 nan 8.210 nan 0.000 0.409 75 C N 0.990 120.289 119.300 -0.001 0.000 2.413 75 C HA -0.239 4.225 4.460 0.008 0.000 0.278 75 C C 2.939 177.867 174.990 -0.103 0.000 1.224 75 C CA 1.346 60.311 59.018 -0.089 0.000 1.732 75 C CB -1.257 26.376 27.740 -0.179 0.000 2.050 75 C HN 0.476 nan 8.230 nan 0.000 0.463 76 H N 0.520 119.618 119.070 0.048 0.000 2.289 76 H HA -0.161 4.400 4.556 0.009 0.000 0.296 76 H C 2.323 177.552 175.328 -0.165 0.000 1.091 76 H CA 2.104 58.129 56.048 -0.038 0.000 1.274 76 H CB -1.221 28.564 29.762 0.040 0.000 1.364 76 H HN 0.636 nan 8.280 nan 0.000 0.490 77 L N 0.535 121.752 121.223 -0.009 0.000 1.991 77 L HA -0.269 4.075 4.340 0.008 0.000 0.221 77 L C 2.601 179.421 176.870 -0.083 0.000 1.079 77 L CA 2.071 56.844 54.840 -0.113 0.000 0.778 77 L CB -0.564 41.535 42.059 0.067 0.000 0.893 77 L HN 0.250 nan 8.230 nan 0.000 0.437 78 A N -0.949 121.850 122.820 -0.035 0.000 1.972 78 A HA -0.187 4.137 4.320 0.008 0.000 0.219 78 A C 2.175 179.731 177.584 -0.048 0.000 1.169 78 A CA 2.175 54.191 52.037 -0.035 0.000 0.635 78 A CB -1.044 17.942 19.000 -0.023 0.000 0.810 78 A HN 0.607 nan 8.150 nan 0.000 0.446 79 T N 0.127 114.649 114.554 -0.053 0.000 2.788 79 T HA -0.134 4.221 4.350 0.008 0.000 0.268 79 T C 1.936 176.598 174.700 -0.064 0.000 1.044 79 T CA 1.742 63.813 62.100 -0.049 0.000 1.139 79 T CB -0.299 68.550 68.868 -0.031 0.000 0.867 79 T HN 0.478 nan 8.240 nan 0.000 0.454 80 M N 0.980 120.520 119.600 -0.100 0.000 2.099 80 M HA 0.011 4.496 4.480 0.008 0.000 0.262 80 M C 2.940 179.188 176.300 -0.087 0.000 1.067 80 M CA 1.509 56.738 55.300 -0.119 0.000 1.124 80 M CB -0.583 31.894 32.600 -0.205 0.000 1.353 80 M HN 0.291 nan 8.290 nan 0.000 0.410 81 A N 0.548 123.321 122.820 -0.079 0.000 1.917 81 A HA -0.228 4.097 4.320 0.008 0.000 0.219 81 A C 1.935 179.494 177.584 -0.043 0.000 1.182 81 A CA 2.092 54.097 52.037 -0.053 0.000 0.633 81 A CB -0.834 18.142 19.000 -0.041 0.000 0.819 81 A HN 0.568 nan 8.150 nan 0.000 0.448 82 E N -1.347 118.827 120.200 -0.043 0.000 2.106 82 E HA -0.193 4.161 4.350 0.008 0.000 0.192 82 E C 2.307 178.883 176.600 -0.039 0.000 0.984 82 E CA 1.042 57.420 56.400 -0.036 0.000 0.806 82 E CB -0.092 29.588 29.700 -0.034 0.000 0.750 82 E HN 0.446 nan 8.360 nan 0.000 0.458 83 R N 1.250 121.723 120.500 -0.045 0.000 2.081 83 R HA -0.079 4.265 4.340 0.008 0.000 0.235 83 R C 1.939 178.214 176.300 -0.042 0.000 1.131 83 R CA 1.692 57.766 56.100 -0.044 0.000 0.960 83 R CB -0.796 29.474 30.300 -0.049 0.000 0.856 83 R HN 0.143 nan 8.270 nan 0.000 0.436 84 A N -0.218 122.576 122.820 -0.044 0.000 1.865 84 A HA -0.126 4.198 4.320 0.008 0.000 0.217 84 A C 2.348 179.911 177.584 -0.034 0.000 1.191 84 A CA 1.981 53.995 52.037 -0.038 0.000 0.623 84 A CB -0.961 18.017 19.000 -0.037 0.000 0.826 84 A HN 0.171 nan 8.150 nan 0.000 0.444 85 V N 0.115 120.009 119.914 -0.032 0.000 2.469 85 V HA -0.331 3.793 4.120 0.008 0.000 0.251 85 V C 2.561 178.633 176.094 -0.036 0.000 1.064 85 V CA 2.286 64.568 62.300 -0.029 0.000 1.066 85 V CB -1.008 30.800 31.823 -0.025 0.000 0.667 85 V HN 0.658 nan 8.190 nan 0.000 0.461 86 Q N -0.553 119.223 119.800 -0.040 0.000 2.224 86 Q HA -0.011 4.334 4.340 0.008 0.000 0.203 86 Q C 1.904 177.871 176.000 -0.056 0.000 0.970 86 Q CA 1.012 56.786 55.803 -0.048 0.000 0.865 86 Q CB -0.084 28.628 28.738 -0.044 0.000 0.922 86 Q HN 0.547 nan 8.270 nan 0.000 0.445 87 L N -0.875 120.319 121.223 -0.048 0.000 2.612 87 L HA 0.181 4.525 4.340 0.008 0.000 0.230 87 L C 0.984 177.827 176.870 -0.044 0.000 1.140 87 L CA 0.384 55.196 54.840 -0.047 0.000 0.896 87 L CB 0.101 42.138 42.059 -0.038 0.000 1.065 87 L HN 0.426 nan 8.230 nan 0.000 0.447 88 G N -0.507 108.266 108.800 -0.044 0.000 2.176 88 G HA2 -0.216 3.749 3.960 0.008 0.000 0.232 88 G HA3 -0.216 3.749 3.960 0.008 0.000 0.232 88 G C 0.571 175.461 174.900 -0.018 0.000 0.986 88 G CA -0.180 44.901 45.100 -0.033 0.000 0.643 88 G HN 0.491 nan 8.290 nan 0.000 0.522 89 G N -1.176 107.613 108.800 -0.020 0.000 2.508 89 G HA2 0.614 4.579 3.960 0.008 0.000 0.278 89 G HA3 0.614 4.579 3.960 0.008 0.000 0.278 89 G C -0.439 174.454 174.900 -0.012 0.000 1.389 89 G CA 0.156 45.248 45.100 -0.014 0.000 1.050 89 G HN 1.029 nan 8.290 nan 0.000 0.522 90 V N 0.322 120.231 119.914 -0.010 0.000 2.482 90 V HA 0.583 4.708 4.120 0.008 0.000 0.295 90 V C 0.412 176.500 176.094 -0.009 0.000 1.026 90 V CA -0.794 61.501 62.300 -0.007 0.000 0.856 90 V CB 1.116 32.938 31.823 -0.002 0.000 1.001 90 V HN 1.056 nan 8.190 nan 0.000 0.424 91 A N 6.577 129.391 122.820 -0.011 0.000 2.454 91 A HA 0.674 4.999 4.320 0.008 0.000 0.260 91 A C -0.402 177.178 177.584 -0.006 0.000 1.106 91 A CA 0.019 52.048 52.037 -0.013 0.000 0.780 91 A CB -0.015 18.975 19.000 -0.017 0.000 1.044 91 A HN 0.809 nan 8.150 nan 0.000 0.498 92 L N 3.045 124.265 121.223 -0.005 0.000 2.298 92 L HA 0.612 4.957 4.340 0.008 0.000 0.284 92 L C 0.935 177.809 176.870 0.006 0.000 1.013 92 L CA -0.114 54.727 54.840 0.002 0.000 0.824 92 L CB 1.809 43.870 42.059 0.003 0.000 1.221 92 L HN 0.865 nan 8.230 nan 0.000 0.418 93 G N 0.704 109.510 108.800 0.010 0.000 4.908 93 G HA2 0.108 4.072 3.960 0.008 0.000 0.267 93 G HA3 0.108 4.072 3.960 0.008 0.000 0.267 93 G C 0.224 175.136 174.900 0.020 0.000 0.958 93 G CA -0.058 45.051 45.100 0.016 0.000 0.743 93 G HN 0.515 nan 8.290 nan 0.000 0.410 94 T N -2.406 112.159 114.554 0.019 0.000 2.882 94 T HA 0.363 4.718 4.350 0.008 0.000 0.287 94 T C 1.658 176.373 174.700 0.025 0.000 1.014 94 T CA 0.492 62.604 62.100 0.021 0.000 1.049 94 T CB 1.595 70.474 68.868 0.018 0.000 1.001 94 T HN -0.110 nan 8.240 nan 0.000 0.525 95 T N 1.828 116.398 114.554 0.027 0.000 2.635 95 T HA -0.207 4.147 4.350 0.008 0.000 0.267 95 T C 2.308 177.025 174.700 0.029 0.000 1.040 95 T CA 1.862 63.980 62.100 0.031 0.000 1.156 95 T CB -0.397 68.491 68.868 0.034 0.000 0.863 95 T HN 0.797 nan 8.240 nan 0.000 0.430 96 Q N 1.161 120.976 119.800 0.025 0.000 2.077 96 Q HA -0.089 4.256 4.340 0.008 0.000 0.206 96 Q C 2.499 178.512 176.000 0.022 0.000 0.989 96 Q CA 1.338 57.154 55.803 0.023 0.000 0.853 96 Q CB -1.464 27.286 28.738 0.020 0.000 0.907 96 Q HN 0.459 nan 8.270 nan 0.000 0.418 97 V N 1.679 121.605 119.914 0.020 0.000 2.343 97 V HA -0.222 3.902 4.120 0.008 0.000 0.247 97 V C 2.545 178.652 176.094 0.022 0.000 1.051 97 V CA 1.325 63.637 62.300 0.019 0.000 1.036 97 V CB -0.523 31.310 31.823 0.017 0.000 0.654 97 V HN 0.232 nan 8.190 nan 0.000 0.451 98 I N 0.858 121.443 120.570 0.026 0.000 2.133 98 I HA -0.219 3.956 4.170 0.008 0.000 0.238 98 I C 2.499 178.635 176.117 0.030 0.000 1.074 98 I CA 1.764 63.081 61.300 0.030 0.000 1.342 98 I CB -1.733 36.287 38.000 0.033 0.000 1.053 98 I HN 0.451 nan 8.210 nan 0.000 0.404 99 N N 0.880 119.599 118.700 0.031 0.000 2.192 99 N HA -0.206 4.538 4.740 0.008 0.000 0.188 99 N C 1.881 177.408 175.510 0.029 0.000 1.013 99 N CA 1.912 54.982 53.050 0.033 0.000 0.863 99 N CB 0.150 38.657 38.487 0.033 0.000 0.990 99 N HN 0.372 nan 8.380 nan 0.000 0.430 100 S N 0.668 116.383 115.700 0.025 0.000 2.315 100 S HA 0.011 4.485 4.470 0.008 0.000 0.196 100 S C 1.356 175.969 174.600 0.021 0.000 1.045 100 S CA 0.795 59.008 58.200 0.021 0.000 1.055 100 S CB -0.209 63.002 63.200 0.019 0.000 0.963 100 S HN 0.353 nan 8.310 nan 0.000 0.439 101 K N 1.534 121.946 120.400 0.020 0.000 2.643 101 K HA 0.023 4.347 4.320 0.008 0.000 0.193 101 K C 0.432 177.045 176.600 0.022 0.000 1.027 101 K CA 0.190 56.489 56.287 0.019 0.000 1.033 101 K CB -0.588 31.922 32.500 0.017 0.000 0.827 101 K HN 0.337 nan 8.250 nan 0.000 0.500 102 T N 2.539 117.108 114.554 0.025 0.000 2.834 102 T HA 0.099 4.454 4.350 0.008 0.000 0.298 102 T C -1.532 173.182 174.700 0.023 0.000 0.966 102 T CA -1.687 60.429 62.100 0.026 0.000 1.141 102 T CB 0.802 69.688 68.868 0.030 0.000 0.905 102 T HN 0.084 nan 8.240 nan 0.000 0.535 103 P HA 0.233 nan 4.420 nan 0.000 0.257 103 P C -0.347 176.963 177.300 0.016 0.000 1.325 103 P CA 0.014 63.123 63.100 0.016 0.000 0.850 103 P CB 0.136 31.845 31.700 0.014 0.000 1.324 104 L N 0.067 121.303 121.223 0.021 0.000 2.317 104 L HA 0.408 4.753 4.340 0.008 0.000 0.281 104 L C 0.811 177.708 176.870 0.045 0.000 1.024 104 L CA -1.153 53.705 54.840 0.030 0.000 0.810 104 L CB 1.873 43.948 42.059 0.026 0.000 1.240 104 L HN -0.176 nan 8.230 nan 0.000 0.427 105 K N 1.680 122.108 120.400 0.047 0.000 2.469 105 K HA 0.028 4.353 4.320 0.008 0.000 0.274 105 K C 0.266 176.908 176.600 0.071 0.000 0.983 105 K CA -0.046 56.268 56.287 0.044 0.000 0.974 105 K CB 0.825 33.341 32.500 0.026 0.000 0.913 105 K HN 0.598 nan 8.250 nan 0.000 0.493 106 S N 2.981 118.718 115.700 0.061 0.000 2.552 106 S HA -0.071 4.404 4.470 0.008 0.000 0.289 106 S C -0.698 173.970 174.600 0.114 0.000 1.304 106 S CA -0.326 57.928 58.200 0.090 0.000 1.063 106 S CB 0.083 63.323 63.200 0.067 0.000 0.848 106 S HN 0.452 nan 8.310 nan 0.000 0.499 107 Y N 5.414 125.739 120.300 0.042 0.000 2.359 107 Y HA 0.355 4.910 4.550 0.009 0.000 0.330 107 Y C -1.951 173.974 175.900 0.043 0.000 1.143 107 Y CA -1.836 56.293 58.100 0.047 0.000 1.318 107 Y CB 0.524 39.027 38.460 0.071 0.000 1.234 107 Y HN 0.558 nan 8.280 nan 0.000 0.522 108 P HA 0.011 nan 4.420 nan 0.000 0.261 108 P C -0.238 177.075 177.300 0.022 0.000 1.203 108 P CA 0.634 63.614 63.100 -0.199 0.000 0.767 108 P CB 0.324 31.786 31.700 -0.397 0.000 0.785 109 L N 2.683 123.953 121.223 0.079 0.000 2.653 109 L HA 0.105 4.450 4.340 0.008 0.000 0.232 109 L C 0.816 177.746 176.870 0.101 0.000 1.169 109 L CA 0.425 55.345 54.840 0.133 0.000 0.951 109 L CB -0.343 41.793 42.059 0.127 0.000 1.181 109 L HN 0.401 nan 8.230 nan 0.000 0.460 110 D N -0.053 120.378 120.400 0.052 0.000 2.538 110 D HA 0.069 4.713 4.640 0.008 0.000 0.241 110 D C 0.438 176.785 176.300 0.078 0.000 1.297 110 D CA -0.260 53.801 54.000 0.102 0.000 0.804 110 D CB -0.084 40.772 40.800 0.094 0.000 1.122 110 D HN 0.313 nan 8.370 nan 0.000 0.519 111 I N -1.422 119.095 120.570 -0.088 0.000 2.396 111 I HA 0.517 4.692 4.170 0.008 0.000 0.292 111 I C 0.067 176.060 176.117 -0.206 0.000 0.999 111 I CA -0.485 60.741 61.300 -0.123 0.000 1.310 111 I CB 1.407 39.228 38.000 -0.299 0.000 1.404 111 I HN -0.301 nan 8.210 nan 0.000 0.496 112 H N 3.165 122.306 119.070 0.118 0.000 2.373 112 H HA 0.165 4.725 4.556 0.007 0.000 0.290 112 H C 0.746 176.238 175.328 0.274 0.000 0.989 112 H CA 0.192 56.384 56.048 0.239 0.000 1.250 112 H CB -0.053 29.790 29.762 0.135 0.000 1.477 112 H HN 0.709 nan 8.280 nan 0.000 0.551 113 N N 1.772 120.626 118.700 0.257 0.000 2.232 113 N HA -0.118 4.626 4.740 0.008 0.000 0.251 113 N C 1.300 176.961 175.510 0.251 0.000 1.242 113 N CA 0.359 53.527 53.050 0.197 0.000 0.837 113 N CB 0.996 39.553 38.487 0.116 0.000 1.079 113 N HN 0.027 nan 8.380 nan 0.000 0.461 114 V N 3.044 123.088 119.914 0.217 0.000 2.287 114 V HA -0.251 3.874 4.120 0.008 0.000 0.248 114 V C 2.482 178.682 176.094 0.177 0.000 1.053 114 V CA 1.576 64.006 62.300 0.217 0.000 1.027 114 V CB -0.604 31.315 31.823 0.159 0.000 0.646 114 V HN 0.656 nan 8.190 nan 0.000 0.447 115 Q N -0.017 119.853 119.800 0.116 0.000 2.096 115 Q HA -0.226 4.119 4.340 0.008 0.000 0.204 115 Q C 2.076 178.119 176.000 0.070 0.000 0.982 115 Q CA 1.825 57.676 55.803 0.080 0.000 0.850 115 Q CB -0.715 28.056 28.738 0.055 0.000 0.901 115 Q HN 0.645 nan 8.270 nan 0.000 0.422 116 D N -0.255 120.177 120.400 0.052 0.000 2.123 116 D HA -0.150 4.495 4.640 0.008 0.000 0.196 116 D C 1.900 178.173 176.300 -0.045 0.000 0.992 116 D CA 1.003 54.989 54.000 -0.023 0.000 0.833 116 D CB -0.281 40.476 40.800 -0.072 0.000 0.954 116 D HN 0.372 nan 8.370 nan 0.000 0.455 117 H N -0.138 118.989 119.070 0.096 0.000 2.353 117 H HA -0.052 4.509 4.556 0.009 0.000 0.300 117 H C 2.210 177.629 175.328 0.152 0.000 1.090 117 H CA 0.620 56.773 56.048 0.174 0.000 1.327 117 H CB -0.174 29.694 29.762 0.176 0.000 1.383 117 H HN 0.084 nan 8.280 nan 0.000 0.508 118 L N 1.277 122.622 121.223 0.204 0.000 2.013 118 L HA -0.200 4.145 4.340 0.008 0.000 0.212 118 L C 2.483 179.417 176.870 0.106 0.000 1.073 118 L CA 1.663 56.578 54.840 0.125 0.000 0.753 118 L CB -0.552 41.555 42.059 0.080 0.000 0.890 118 L HN 0.117 nan 8.230 nan 0.000 0.432 119 K N -0.866 119.582 120.400 0.079 0.000 2.009 119 K HA -0.184 4.140 4.320 0.008 0.000 0.210 119 K C 2.034 178.676 176.600 0.070 0.000 1.049 119 K CA 1.413 57.734 56.287 0.057 0.000 0.929 119 K CB -0.193 32.321 32.500 0.024 0.000 0.714 119 K HN 0.255 nan 8.250 nan 0.000 0.440 120 E N 0.910 121.147 120.200 0.061 0.000 2.085 120 E HA -0.177 4.177 4.350 0.008 0.000 0.194 120 E C 2.161 178.914 176.600 0.255 0.000 0.994 120 E CA 1.081 57.523 56.400 0.070 0.000 0.801 120 E CB -0.206 29.417 29.700 -0.128 0.000 0.743 120 E HN 0.313 nan 8.360 nan 0.000 0.453 121 L N 0.475 121.893 121.223 0.324 0.000 2.027 121 L HA -0.140 4.204 4.340 0.008 0.000 0.206 121 L C 2.632 179.666 176.870 0.273 0.000 1.074 121 L CA 1.051 56.095 54.840 0.340 0.000 0.745 121 L CB -0.631 41.557 42.059 0.214 0.000 0.898 121 L HN 0.058 nan 8.230 nan 0.000 0.433 122 A N 0.253 123.163 122.820 0.150 0.000 1.903 122 A HA -0.308 4.017 4.320 0.008 0.000 0.219 122 A C 1.908 179.583 177.584 0.152 0.000 1.191 122 A CA 2.419 54.528 52.037 0.119 0.000 0.638 122 A CB -0.711 18.339 19.000 0.084 0.000 0.823 122 A HN 0.409 nan 8.150 nan 0.000 0.451 123 D N -0.535 119.945 120.400 0.133 0.000 2.078 123 D HA -0.147 4.498 4.640 0.008 0.000 0.193 123 D C 2.255 178.627 176.300 0.118 0.000 0.990 123 D CA 1.469 55.532 54.000 0.105 0.000 0.827 123 D CB -0.437 40.407 40.800 0.074 0.000 0.975 123 D HN 0.442 nan 8.370 nan 0.000 0.451 124 R N -0.003 120.590 120.500 0.155 0.000 2.105 124 R HA -0.161 4.184 4.340 0.008 0.000 0.239 124 R C 2.379 178.710 176.300 0.050 0.000 1.135 124 R CA 0.803 56.967 56.100 0.106 0.000 0.967 124 R CB -1.028 29.355 30.300 0.139 0.000 0.861 124 R HN 0.358 nan 8.270 nan 0.000 0.442 125 Y N 1.476 121.777 120.300 0.002 0.000 2.200 125 Y HA -0.132 4.422 4.550 0.007 0.000 0.290 125 Y C 2.750 178.617 175.900 -0.055 0.000 1.137 125 Y CA 1.294 59.367 58.100 -0.045 0.000 1.163 125 Y CB -0.577 37.871 38.460 -0.019 0.000 0.988 125 Y HN 0.132 nan 8.280 nan 0.000 0.518 126 A N -0.015 122.884 122.820 0.132 0.000 1.883 126 A HA -0.216 4.109 4.320 0.008 0.000 0.217 126 A C 2.133 179.724 177.584 0.012 0.000 1.186 126 A CA 2.033 54.108 52.037 0.062 0.000 0.624 126 A CB -1.071 17.968 19.000 0.065 0.000 0.822 126 A HN 0.358 nan 8.150 nan 0.000 0.444 127 I N -0.250 120.325 120.570 0.007 0.000 2.118 127 I HA -0.237 3.937 4.170 0.008 0.000 0.241 127 I C 2.479 178.570 176.117 -0.044 0.000 1.070 127 I CA 1.474 62.767 61.300 -0.013 0.000 1.327 127 I CB -0.572 37.423 38.000 -0.009 0.000 1.034 127 I HN 0.159 nan 8.210 nan 0.000 0.405 128 V N 0.488 120.342 119.914 -0.101 0.000 2.307 128 V HA -0.259 3.866 4.120 0.008 0.000 0.245 128 V C 2.638 178.649 176.094 -0.138 0.000 1.045 128 V CA 1.727 63.929 62.300 -0.163 0.000 1.024 128 V CB -1.453 30.142 31.823 -0.381 0.000 0.651 128 V HN 0.499 nan 8.190 nan 0.000 0.449 129 A N 0.887 123.627 122.820 -0.133 0.000 1.865 129 A HA -0.268 4.056 4.320 0.008 0.000 0.217 129 A C 2.100 179.649 177.584 -0.059 0.000 1.191 129 A CA 2.311 54.288 52.037 -0.102 0.000 0.623 129 A CB -0.794 18.169 19.000 -0.060 0.000 0.826 129 A HN 0.594 nan 8.150 nan 0.000 0.444 130 N N 0.149 118.826 118.700 -0.037 0.000 2.120 130 N HA -0.158 4.587 4.740 0.008 0.000 0.188 130 N C 1.539 177.038 175.510 -0.020 0.000 1.024 130 N CA 1.583 54.619 53.050 -0.025 0.000 0.852 130 N CB -0.547 37.932 38.487 -0.013 0.000 1.003 130 N HN 0.606 nan 8.380 nan 0.000 0.424 131 D N 0.920 121.311 120.400 -0.015 0.000 2.084 131 D HA -0.101 4.544 4.640 0.008 0.000 0.194 131 D C 1.930 178.234 176.300 0.007 0.000 0.990 131 D CA 0.608 54.606 54.000 -0.002 0.000 0.826 131 D CB -0.377 40.426 40.800 0.005 0.000 0.971 131 D HN 0.005 nan 8.370 nan 0.000 0.453 132 V N 0.611 120.538 119.914 0.022 0.000 2.490 132 V HA -0.178 3.946 4.120 0.008 0.000 0.250 132 V C 2.638 178.730 176.094 -0.003 0.000 1.061 132 V CA 2.218 64.543 62.300 0.041 0.000 1.064 132 V CB -0.471 31.429 31.823 0.128 0.000 0.670 132 V HN 0.174 nan 8.190 nan 0.000 0.461 133 R N -0.235 120.252 120.500 -0.022 0.000 2.096 133 R HA -0.164 4.180 4.340 0.008 0.000 0.235 133 R C 2.348 178.631 176.300 -0.028 0.000 1.127 133 R CA 1.900 57.979 56.100 -0.036 0.000 0.968 133 R CB -0.184 30.090 30.300 -0.043 0.000 0.861 133 R HN 0.510 nan 8.270 nan 0.000 0.440 134 K N -0.259 120.129 120.400 -0.020 0.000 2.031 134 K HA -0.000 4.324 4.320 0.008 0.000 0.205 134 K C 2.103 178.693 176.600 -0.017 0.000 1.049 134 K CA 1.109 57.386 56.287 -0.017 0.000 0.939 134 K CB -0.157 32.335 32.500 -0.012 0.000 0.717 134 K HN 0.192 nan 8.250 nan 0.000 0.438 135 A N 1.804 124.616 122.820 -0.013 0.000 1.997 135 A HA -0.218 4.107 4.320 0.008 0.000 0.221 135 A C 2.069 179.639 177.584 -0.023 0.000 1.172 135 A CA 1.484 53.512 52.037 -0.015 0.000 0.645 135 A CB -0.898 18.096 19.000 -0.011 0.000 0.813 135 A HN 0.239 nan 8.150 nan 0.000 0.454 136 I N -0.597 119.956 120.570 -0.027 0.000 2.194 136 I HA -0.266 3.909 4.170 0.008 0.000 0.246 136 I C 2.679 178.780 176.117 -0.027 0.000 1.093 136 I CA 1.313 62.593 61.300 -0.032 0.000 1.355 136 I CB -0.779 37.200 38.000 -0.036 0.000 1.046 136 I HN 0.414 nan 8.210 nan 0.000 0.413 137 G N 1.255 110.040 108.800 -0.024 0.000 2.414 137 G HA2 -0.237 3.728 3.960 0.008 0.000 0.215 137 G HA3 -0.237 3.728 3.960 0.008 0.000 0.215 137 G C 1.375 176.264 174.900 -0.019 0.000 1.188 137 G CA 0.718 45.806 45.100 -0.021 0.000 0.783 137 G HN 0.636 nan 8.290 nan 0.000 0.537 138 E N 0.665 120.854 120.200 -0.017 0.000 2.516 138 E HA 0.316 4.671 4.350 0.008 0.000 0.199 138 E C 0.909 177.499 176.600 -0.018 0.000 1.069 138 E CA 0.204 56.595 56.400 -0.016 0.000 0.876 138 E CB -0.043 29.649 29.700 -0.013 0.000 0.843 138 E HN 0.279 nan 8.360 nan 0.000 0.530 139 A N 1.388 124.195 122.820 -0.021 0.000 2.279 139 A HA 0.263 4.588 4.320 0.008 0.000 0.306 139 A C 0.348 177.919 177.584 -0.022 0.000 1.300 139 A CA -0.712 51.311 52.037 -0.023 0.000 0.925 139 A CB 0.832 19.815 19.000 -0.029 0.000 1.152 139 A HN -0.010 nan 8.150 nan 0.000 0.544 140 K N 1.052 121.440 120.400 -0.020 0.000 2.186 140 K HA 0.003 4.328 4.320 0.008 0.000 0.202 140 K C 0.344 176.933 176.600 -0.019 0.000 1.052 140 K CA 0.785 57.061 56.287 -0.018 0.000 0.965 140 K CB 0.038 32.529 32.500 -0.015 0.000 0.746 140 K HN 0.778 nan 8.250 nan 0.000 0.457 141 D N 1.139 121.526 120.400 -0.021 0.000 2.358 141 D HA -0.030 4.615 4.640 0.008 0.000 0.258 141 D C 0.297 176.582 176.300 -0.024 0.000 1.223 141 D CA 0.146 54.133 54.000 -0.022 0.000 0.886 141 D CB 0.578 41.363 40.800 -0.025 0.000 1.120 141 D HN 0.003 nan 8.370 nan 0.000 0.482 142 D N 3.365 123.752 120.400 -0.021 0.000 2.126 142 D HA -0.204 4.441 4.640 0.008 0.000 0.190 142 D C 1.041 177.327 176.300 -0.023 0.000 1.001 142 D CA 1.226 55.213 54.000 -0.021 0.000 0.841 142 D CB 0.108 40.897 40.800 -0.018 0.000 0.949 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.132 120.518 120.400 -0.024 0.000 2.106 143 D HA -0.115 4.530 4.640 0.008 0.000 0.191 143 D C 2.093 178.375 176.300 -0.029 0.000 0.997 143 D CA 1.366 55.351 54.000 -0.025 0.000 0.834 143 D CB -0.726 40.059 40.800 -0.025 0.000 0.956 143 D HN 0.177 nan 8.370 nan 0.000 0.448 144 T N 0.613 115.148 114.554 -0.033 0.000 2.803 144 T HA -0.111 4.243 4.350 0.008 0.000 0.269 144 T C 1.953 176.629 174.700 -0.041 0.000 1.052 144 T CA 1.376 63.452 62.100 -0.040 0.000 1.136 144 T CB -0.242 68.603 68.868 -0.040 0.000 0.864 144 T HN 0.220 nan 8.240 nan 0.000 0.467 145 A N 1.541 124.340 122.820 -0.035 0.000 1.898 145 A HA -0.114 4.210 4.320 0.008 0.000 0.216 145 A C 2.086 179.648 177.584 -0.037 0.000 1.181 145 A CA 1.950 53.966 52.037 -0.035 0.000 0.620 145 A CB -0.834 18.149 19.000 -0.029 0.000 0.819 145 A HN 0.516 nan 8.150 nan 0.000 0.442 146 D N -0.150 120.231 120.400 -0.031 0.000 2.104 146 D HA -0.147 4.498 4.640 0.008 0.000 0.194 146 D C 1.742 178.025 176.300 -0.028 0.000 0.994 146 D CA 1.518 55.502 54.000 -0.027 0.000 0.830 146 D CB -0.214 40.574 40.800 -0.021 0.000 0.959 146 D HN 0.467 nan 8.370 nan 0.000 0.452 147 I N 0.072 120.624 120.570 -0.031 0.000 2.194 147 I HA -0.279 3.896 4.170 0.008 0.000 0.246 147 I C 2.237 178.321 176.117 -0.054 0.000 1.093 147 I CA 0.863 62.145 61.300 -0.030 0.000 1.355 147 I CB -0.251 37.723 38.000 -0.043 0.000 1.046 147 I HN 0.186 nan 8.210 nan 0.000 0.413 148 L N -0.264 120.917 121.223 -0.070 0.000 2.156 148 L HA -0.151 4.194 4.340 0.008 0.000 0.208 148 L C 2.559 179.378 176.870 -0.085 0.000 1.095 148 L CA 1.223 56.011 54.840 -0.086 0.000 0.770 148 L CB -0.862 41.156 42.059 -0.068 0.000 0.914 148 L HN 0.243 nan 8.230 nan 0.000 0.439 149 T N 0.034 114.547 114.554 -0.068 0.000 2.737 149 T HA -0.142 4.213 4.350 0.008 0.000 0.265 149 T C 2.095 176.740 174.700 -0.092 0.000 1.038 149 T CA 1.279 63.337 62.100 -0.071 0.000 1.144 149 T CB -0.242 68.596 68.868 -0.051 0.000 0.866 149 T HN 0.424 nan 8.240 nan 0.000 0.434 150 A N 1.598 124.376 122.820 -0.071 0.000 1.908 150 A HA 0.106 4.431 4.320 0.008 0.000 0.218 150 A C 2.651 180.102 177.584 -0.222 0.000 1.181 150 A CA 1.934 53.940 52.037 -0.052 0.000 0.627 150 A CB -1.151 17.881 19.000 0.053 0.000 0.818 150 A HN 0.515 nan 8.150 nan 0.000 0.445 151 A N -0.996 121.604 122.820 -0.367 0.000 1.898 151 A HA -0.075 4.250 4.320 0.008 0.000 0.216 151 A C 2.489 179.831 177.584 -0.404 0.000 1.181 151 A CA 2.133 53.723 52.037 -0.745 0.000 0.620 151 A CB -0.946 17.826 19.000 -0.379 0.000 0.819 151 A HN 0.576 nan 8.150 nan 0.000 0.442 152 S N -0.761 114.809 115.700 -0.217 0.000 2.356 152 S HA -0.214 4.260 4.470 0.008 0.000 0.223 152 S C 2.183 176.648 174.600 -0.226 0.000 1.032 152 S CA 1.672 59.770 58.200 -0.171 0.000 1.005 152 S CB -0.356 62.779 63.200 -0.109 0.000 0.867 152 S HN 0.557 nan 8.310 nan 0.000 0.449 153 R N 0.786 121.162 120.500 -0.207 0.000 2.113 153 R HA -0.129 4.216 4.340 0.008 0.000 0.244 153 R C 1.822 177.946 176.300 -0.294 0.000 1.142 153 R CA 2.252 58.236 56.100 -0.194 0.000 0.953 153 R CB -0.424 29.796 30.300 -0.132 0.000 0.860 153 R HN 0.399 nan 8.270 nan 0.000 0.438 154 D N -0.578 119.572 120.400 -0.416 0.000 2.103 154 D HA -0.102 4.542 4.640 0.008 0.000 0.199 154 D C 1.764 177.333 176.300 -1.218 0.000 0.978 154 D CA 0.679 54.221 54.000 -0.765 0.000 0.829 154 D CB -0.092 40.352 40.800 -0.595 0.000 0.981 154 D HN 0.104 nan 8.370 nan 0.000 0.464 155 L N 1.208 121.968 121.223 -0.772 0.000 2.079 155 L HA -0.181 4.164 4.340 0.008 0.000 0.210 155 L C 1.653 178.313 176.870 -0.350 0.000 1.081 155 L CA 1.684 56.197 54.840 -0.544 0.000 0.752 155 L CB -0.891 40.970 42.059 -0.330 0.000 0.896 155 L HN 0.021 nan 8.230 nan 0.000 0.433 156 D N -0.551 119.675 120.400 -0.291 0.000 2.117 156 D HA -0.187 4.457 4.640 0.008 0.000 0.198 156 D C 2.179 178.414 176.300 -0.107 0.000 0.982 156 D CA 0.969 54.877 54.000 -0.152 0.000 0.828 156 D CB 0.039 40.759 40.800 -0.134 0.000 0.967 156 D HN 0.232 nan 8.370 nan 0.000 0.464 157 K N 0.000 120.272 120.400 -0.214 0.000 2.063 157 K HA -0.121 4.203 4.320 0.008 0.000 0.208 157 K C 2.179 178.697 176.600 -0.136 0.000 1.048 157 K CA 0.960 57.183 56.287 -0.107 0.000 0.928 157 K CB -0.243 32.135 32.500 -0.205 0.000 0.713 157 K HN 0.179 nan 8.250 nan 0.000 0.442 158 F N 0.577 120.267 119.950 -0.434 0.000 2.102 158 F HA -0.233 4.299 4.527 0.008 0.000 0.298 158 F C 2.357 177.899 175.800 -0.429 0.000 1.105 158 F CA -0.018 57.498 58.000 -0.808 0.000 1.239 158 F CB -0.319 37.998 39.000 -1.137 0.000 0.991 158 F HN 0.099 nan 8.300 nan 0.000 0.474 159 L N 0.528 121.747 121.223 -0.008 0.000 2.013 159 L HA -0.260 4.085 4.340 0.008 0.000 0.212 159 L C 2.188 179.145 176.870 0.144 0.000 1.073 159 L CA 1.870 56.742 54.840 0.055 0.000 0.753 159 L CB -1.189 40.926 42.059 0.093 0.000 0.890 159 L HN 0.365 nan 8.230 nan 0.000 0.432 160 W N -0.211 121.087 121.300 -0.003 0.000 2.317 160 W HA -0.281 4.384 4.660 0.008 0.000 0.318 160 W C 2.279 178.944 176.519 0.242 0.000 1.227 160 W CA 1.747 59.136 57.345 0.074 0.000 1.269 160 W CB -0.945 28.527 29.460 0.021 0.000 1.155 160 W HN 0.194 nan 8.180 nan 0.000 0.484 161 F N 0.601 120.393 119.950 -0.263 0.000 2.134 161 F HA -0.187 4.344 4.527 0.007 0.000 0.299 161 F C 2.445 178.153 175.800 -0.153 0.000 1.097 161 F CA 1.385 59.168 58.000 -0.363 0.000 1.264 161 F CB -1.433 37.521 39.000 -0.076 0.000 1.001 161 F HN -0.102 nan 8.300 nan 0.000 0.479 162 I N -0.239 120.413 120.570 0.137 0.000 2.127 162 I HA -0.311 3.864 4.170 0.008 0.000 0.241 162 I C 2.325 178.462 176.117 0.032 0.000 1.075 162 I CA 1.554 62.883 61.300 0.049 0.000 1.334 162 I CB -0.594 37.371 38.000 -0.059 0.000 1.040 162 I HN 0.160 nan 8.210 nan 0.000 0.405 163 E N 0.687 120.924 120.200 0.061 0.000 2.038 163 E HA -0.189 4.165 4.350 0.008 0.000 0.195 163 E C 2.237 178.874 176.600 0.060 0.000 1.000 163 E CA 1.663 58.111 56.400 0.080 0.000 0.803 163 E CB -0.108 29.674 29.700 0.136 0.000 0.750 163 E HN 0.349 nan 8.360 nan 0.000 0.448 164 S N 1.024 116.747 115.700 0.038 0.000 2.493 164 S HA -0.095 4.380 4.470 0.008 0.000 0.243 164 S C 1.348 175.920 174.600 -0.046 0.000 0.991 164 S CA 0.596 58.795 58.200 -0.003 0.000 0.957 164 S CB -0.144 62.978 63.200 -0.130 0.000 0.756 164 S HN 0.251 nan 8.310 nan 0.000 0.521 165 N N 0.579 119.247 118.700 -0.054 0.000 2.373 165 N HA 0.201 4.946 4.740 0.008 0.000 0.181 165 N C 0.058 175.559 175.510 -0.014 0.000 1.082 165 N CA 0.176 53.191 53.050 -0.058 0.000 0.885 165 N CB 0.267 38.706 38.487 -0.081 0.000 0.977 165 N HN 0.395 nan 8.380 nan 0.000 0.462 166 I N 2.964 123.539 120.570 0.009 0.000 2.452 166 I HA -0.012 4.163 4.170 0.008 0.000 0.287 166 I C 0.971 177.102 176.117 0.024 0.000 1.079 166 I CA -0.208 61.107 61.300 0.025 0.000 1.387 166 I CB 0.493 38.516 38.000 0.037 0.000 1.404 166 I HN 0.089 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.213 120.200 0.021 0.000 2.725 167 E HA 0.000 4.355 4.350 0.008 0.000 0.291 167 E CA 0.000 56.412 56.400 0.020 0.000 0.976 167 E CB 0.000 29.710 29.700 0.016 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440