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 2aak_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTPARKRLM RDFKRLQQDP PAGISGAPQD NNIMLWNAVI FGPDDTPWDG DATA SEQUENCE GTFKLSLQFS EDYPNKPPTV RFVSRMFHPN IYADGSICLD ILQNQWSPIY DATA SEQUENCE DVAAILTSIQ SLLCDPNPNS PANSEAARMY SESKREYNRR VRDVVEQSWT 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 S N 0.926 116.636 115.700 0.018 0.000 2.775 2 S HA 0.633 5.102 4.470 -0.002 0.000 0.277 2 S C -0.888 173.729 174.600 0.027 0.000 1.156 2 S CA -0.286 57.928 58.200 0.024 0.000 1.081 2 S CB 1.390 64.606 63.200 0.026 0.000 1.054 2 S HN 0.921 nan 8.310 nan 0.000 0.482 3 T N 5.329 119.902 114.554 0.032 0.000 2.828 3 T HA 0.348 4.697 4.350 -0.002 0.000 0.290 3 T C -1.342 173.385 174.700 0.045 0.000 1.019 3 T CA -1.392 60.730 62.100 0.036 0.000 1.031 3 T CB 0.898 69.790 68.868 0.040 0.000 1.001 3 T HN 0.515 nan 8.240 nan 0.000 0.531 4 P HA -0.014 nan 4.420 nan 0.000 0.219 4 P C 1.088 178.433 177.300 0.076 0.000 1.150 4 P CA 0.838 63.968 63.100 0.051 0.000 0.814 4 P CB 0.010 31.734 31.700 0.040 0.000 0.787 5 A N 0.471 123.351 122.820 0.099 0.000 1.872 5 A HA -0.147 4.171 4.320 -0.002 0.000 0.214 5 A C 2.554 180.218 177.584 0.134 0.000 1.187 5 A CA 1.590 53.725 52.037 0.163 0.000 0.614 5 A CB -1.236 17.871 19.000 0.178 0.000 0.826 5 A HN 0.029 nan 8.150 nan 0.000 0.442 6 R N 0.064 120.614 120.500 0.083 0.000 2.083 6 R HA -0.173 4.165 4.340 -0.002 0.000 0.237 6 R C 2.268 178.609 176.300 0.068 0.000 1.137 6 R CA 2.124 58.260 56.100 0.059 0.000 0.951 6 R CB -0.299 30.027 30.300 0.043 0.000 0.851 6 R HN 0.534 nan 8.270 nan 0.000 0.434 7 K N -0.219 120.222 120.400 0.068 0.000 2.063 7 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 7 K C 2.247 178.899 176.600 0.087 0.000 1.048 7 K CA 1.261 57.588 56.287 0.067 0.000 0.928 7 K CB -0.074 32.457 32.500 0.052 0.000 0.713 7 K HN 0.026 nan 8.250 nan 0.000 0.442 8 R N 1.067 121.631 120.500 0.106 0.000 2.062 8 R HA -0.056 4.283 4.340 -0.002 0.000 0.231 8 R C 2.331 178.736 176.300 0.174 0.000 1.136 8 R CA 1.280 57.462 56.100 0.137 0.000 0.948 8 R CB -0.822 29.574 30.300 0.160 0.000 0.845 8 R HN 0.289 nan 8.270 nan 0.000 0.430 9 L N 0.407 121.719 121.223 0.148 0.000 2.187 9 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 9 L C 2.551 179.555 176.870 0.224 0.000 1.100 9 L CA 0.983 55.864 54.840 0.070 0.000 0.765 9 L CB -0.233 41.768 42.059 -0.096 0.000 0.904 9 L HN 0.195 nan 8.230 nan 0.000 0.437 10 M N -1.160 118.547 119.600 0.179 0.000 2.288 10 M HA -0.141 4.338 4.480 -0.002 0.000 0.266 10 M C 2.344 178.786 176.300 0.236 0.000 1.072 10 M CA 1.366 56.790 55.300 0.206 0.000 1.132 10 M CB -0.743 31.932 32.600 0.125 0.000 1.386 10 M HN 0.208 nan 8.290 nan 0.000 0.432 11 R N 0.476 121.082 120.500 0.177 0.000 2.073 11 R HA -0.132 4.207 4.340 -0.002 0.000 0.229 11 R C 1.480 177.881 176.300 0.169 0.000 1.120 11 R CA 1.600 57.785 56.100 0.141 0.000 0.967 11 R CB 0.017 30.378 30.300 0.103 0.000 0.862 11 R HN 0.152 nan 8.270 nan 0.000 0.436 12 D N -0.059 120.472 120.400 0.218 0.000 2.144 12 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 12 D C 1.438 177.958 176.300 0.366 0.000 0.984 12 D CA 1.012 55.158 54.000 0.244 0.000 0.834 12 D CB -0.232 40.684 40.800 0.194 0.000 0.955 12 D HN 0.199 nan 8.370 nan 0.000 0.465 13 F N 1.871 122.014 119.950 0.323 0.000 2.113 13 F HA -0.103 4.422 4.527 -0.003 0.000 0.297 13 F C 1.920 177.797 175.800 0.127 0.000 1.103 13 F CA 1.377 59.540 58.000 0.272 0.000 1.248 13 F CB -0.097 38.953 39.000 0.083 0.000 0.999 13 F HN -0.183 nan 8.300 nan 0.000 0.475 14 K N -0.020 120.319 120.400 -0.102 0.000 2.057 14 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 14 K C 2.198 178.709 176.600 -0.149 0.000 1.049 14 K CA 1.652 57.808 56.287 -0.219 0.000 0.931 14 K CB -0.293 32.184 32.500 -0.038 0.000 0.714 14 K HN 0.260 nan 8.250 nan 0.000 0.440 15 R N 0.725 121.206 120.500 -0.032 0.000 2.189 15 R HA 0.019 4.358 4.340 -0.002 0.000 0.218 15 R C 2.302 178.602 176.300 -0.000 0.000 1.074 15 R CA 0.495 56.593 56.100 -0.003 0.000 0.991 15 R CB -0.113 30.211 30.300 0.040 0.000 0.883 15 R HN 0.219 nan 8.270 nan 0.000 0.457 16 L N 0.605 121.832 121.223 0.008 0.000 2.131 16 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 16 L C 1.894 178.738 176.870 -0.044 0.000 1.087 16 L CA 1.176 56.041 54.840 0.041 0.000 0.767 16 L CB -0.023 42.130 42.059 0.156 0.000 0.917 16 L HN 0.193 nan 8.230 nan 0.000 0.441 17 Q N 0.092 119.784 119.800 -0.180 0.000 2.046 17 Q HA -0.249 4.090 4.340 -0.002 0.000 0.200 17 Q C 2.032 177.960 176.000 -0.121 0.000 0.975 17 Q CA 2.063 57.738 55.803 -0.213 0.000 0.836 17 Q CB -0.465 28.012 28.738 -0.434 0.000 0.896 17 Q HN 0.742 nan 8.270 nan 0.000 0.428 18 Q N 0.220 119.957 119.800 -0.104 0.000 2.172 18 Q HA -0.061 4.278 4.340 -0.002 0.000 0.200 18 Q C -0.004 175.976 176.000 -0.033 0.000 0.964 18 Q CA 1.309 57.076 55.803 -0.060 0.000 0.855 18 Q CB 0.127 28.834 28.738 -0.050 0.000 0.918 18 Q HN 0.011 nan 8.270 nan 0.000 0.444 19 D N 1.752 122.139 120.400 -0.022 0.000 2.443 19 D HA 0.275 4.914 4.640 -0.002 0.000 0.281 19 D C -2.611 173.692 176.300 0.006 0.000 1.210 19 D CA -2.252 51.745 54.000 -0.005 0.000 0.875 19 D CB 1.188 41.990 40.800 0.003 0.000 1.125 19 D HN 0.102 nan 8.370 nan 0.000 0.503 20 P HA 0.382 nan 4.420 nan 0.000 0.285 20 P C -2.603 174.714 177.300 0.028 0.000 1.259 20 P CA -1.423 61.690 63.100 0.022 0.000 0.794 20 P CB 0.815 32.525 31.700 0.016 0.000 0.940 21 P HA 0.181 nan 4.420 nan 0.000 0.271 21 P C -0.171 177.154 177.300 0.041 0.000 1.216 21 P CA -0.170 62.956 63.100 0.043 0.000 0.771 21 P CB 0.271 32.004 31.700 0.055 0.000 0.864 22 A N 3.069 125.905 122.820 0.027 0.000 2.580 22 A HA 0.366 4.685 4.320 -0.002 0.000 0.244 22 A C 1.571 179.172 177.584 0.030 0.000 1.045 22 A CA 0.786 52.828 52.037 0.008 0.000 0.761 22 A CB -1.409 17.592 19.000 0.001 0.000 0.962 22 A HN 0.955 nan 8.150 nan 0.000 0.512 23 G N 1.464 110.259 108.800 -0.008 0.000 2.179 23 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.260 23 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.260 23 G C 0.021 175.084 174.900 0.271 0.000 0.977 23 G CA 0.464 45.608 45.100 0.072 0.000 0.641 23 G HN 0.950 nan 8.290 nan 0.000 0.533 24 I N 1.586 122.259 120.570 0.172 0.000 2.436 24 I HA 0.594 4.763 4.170 -0.002 0.000 0.289 24 I C 0.197 176.409 176.117 0.159 0.000 1.010 24 I CA -0.469 60.940 61.300 0.181 0.000 1.098 24 I CB 2.230 40.311 38.000 0.135 0.000 1.266 24 I HN 0.300 nan 8.210 nan 0.000 0.434 25 S N 3.686 119.493 115.700 0.178 0.000 2.549 25 S HA 0.971 5.440 4.470 -0.002 0.000 0.280 25 S C -0.614 174.091 174.600 0.176 0.000 1.109 25 S CA -0.778 57.516 58.200 0.157 0.000 0.905 25 S CB 2.347 65.639 63.200 0.152 0.000 1.081 25 S HN 0.918 nan 8.310 nan 0.000 0.477 26 G N -0.214 108.704 108.800 0.197 0.000 2.720 26 G HA2 0.884 4.843 3.960 -0.002 0.000 0.295 26 G HA3 0.884 4.843 3.960 -0.002 0.000 0.295 26 G C -1.248 173.772 174.900 0.200 0.000 1.437 26 G CA -0.361 44.899 45.100 0.267 0.000 0.886 26 G HN 1.597 nan 8.290 nan 0.000 0.509 27 A N 1.489 124.343 122.820 0.056 0.000 2.594 27 A HA 0.915 5.234 4.320 -0.002 0.000 0.296 27 A C -3.265 173.953 177.584 -0.609 0.000 1.056 27 A CA -1.055 50.783 52.037 -0.333 0.000 0.693 27 A CB 2.235 21.164 19.000 -0.118 0.000 1.278 27 A HN 0.622 nan 8.150 nan 0.000 0.408 28 P HA 0.360 nan 4.420 nan 0.000 0.282 28 P C -1.160 175.868 177.300 -0.454 0.000 1.259 28 P CA -0.207 62.326 63.100 -0.945 0.000 0.826 28 P CB 0.845 31.818 31.700 -1.211 0.000 1.064 29 Q N 1.204 120.863 119.800 -0.235 0.000 2.332 29 Q HA 0.075 4.413 4.340 -0.002 0.000 0.263 29 Q C 0.493 176.386 176.000 -0.179 0.000 0.979 29 Q CA 0.004 55.714 55.803 -0.156 0.000 0.885 29 Q CB 0.042 28.735 28.738 -0.075 0.000 1.218 29 Q HN 0.408 nan 8.270 nan 0.000 0.405 30 D N 1.525 121.829 120.400 -0.159 0.000 2.357 30 D HA -0.148 4.490 4.640 -0.002 0.000 0.216 30 D C 0.781 177.016 176.300 -0.108 0.000 0.973 30 D CA 0.929 54.840 54.000 -0.148 0.000 0.912 30 D CB 0.239 40.974 40.800 -0.108 0.000 0.900 30 D HN 0.558 nan 8.370 nan 0.000 0.501 31 N N -0.653 117.996 118.700 -0.085 0.000 2.236 31 N HA -0.016 4.723 4.740 -0.002 0.000 0.196 31 N C -0.364 175.119 175.510 -0.045 0.000 1.114 31 N CA -0.047 52.969 53.050 -0.056 0.000 0.859 31 N CB 0.416 38.879 38.487 -0.040 0.000 0.982 31 N HN 0.100 nan 8.380 nan 0.000 0.493 32 N N 0.309 118.975 118.700 -0.058 0.000 3.193 32 N HA 0.081 4.820 4.740 -0.002 0.000 0.234 32 N C -0.568 174.927 175.510 -0.025 0.000 1.267 32 N CA -0.278 52.758 53.050 -0.023 0.000 0.875 32 N CB 0.966 39.457 38.487 0.007 0.000 1.592 32 N HN -0.157 nan 8.380 nan 0.000 0.648 33 I N 3.369 123.922 120.570 -0.027 0.000 2.916 33 I HA -0.043 4.126 4.170 -0.002 0.000 0.267 33 I C 1.539 177.763 176.117 0.178 0.000 1.263 33 I CA 1.139 62.431 61.300 -0.013 0.000 1.471 33 I CB 0.164 38.150 38.000 -0.023 0.000 1.089 33 I HN 0.705 nan 8.210 nan 0.000 0.468 34 M N -0.668 119.031 119.600 0.165 0.000 2.509 34 M HA 0.186 4.664 4.480 -0.002 0.000 0.250 34 M C 0.148 176.667 176.300 0.364 0.000 1.132 34 M CA 0.373 55.814 55.300 0.235 0.000 1.080 34 M CB -0.119 32.562 32.600 0.134 0.000 1.408 34 M HN -0.004 nan 8.290 nan 0.000 0.484 35 L N 0.454 121.877 121.223 0.333 0.000 2.349 35 L HA 0.417 4.755 4.340 -0.002 0.000 0.278 35 L C -1.906 175.217 176.870 0.421 0.000 0.996 35 L CA 0.010 55.029 54.840 0.297 0.000 0.825 35 L CB 1.253 43.389 42.059 0.127 0.000 1.243 35 L HN 0.148 nan 8.230 nan 0.000 0.412 36 W N 3.758 125.113 121.300 0.093 0.000 2.762 36 W HA 0.524 5.185 4.660 0.002 0.000 0.355 36 W C -0.247 176.290 176.519 0.030 0.000 1.124 36 W CA -0.563 56.831 57.345 0.082 0.000 1.141 36 W CB 1.258 30.837 29.460 0.197 0.000 1.432 36 W HN 0.453 nan 8.180 nan 0.000 0.586 37 N N 0.103 118.964 118.700 0.269 0.000 2.284 37 N HA 0.816 5.554 4.740 -0.002 0.000 0.289 37 N C -1.445 174.170 175.510 0.174 0.000 1.179 37 N CA -0.649 52.491 53.050 0.150 0.000 0.774 37 N CB 2.328 40.861 38.487 0.076 0.000 1.548 37 N HN 0.453 nan 8.380 nan 0.000 0.473 38 A N 0.451 123.344 122.820 0.121 0.000 2.609 38 A HA 0.796 5.115 4.320 -0.002 0.000 0.291 38 A C -1.702 175.936 177.584 0.090 0.000 1.096 38 A CA -0.504 51.611 52.037 0.130 0.000 0.684 38 A CB 1.185 20.274 19.000 0.148 0.000 1.282 38 A HN 0.346 nan 8.150 nan 0.000 0.412 39 V N 1.099 121.080 119.914 0.112 0.000 2.638 39 V HA 0.562 4.681 4.120 -0.002 0.000 0.306 39 V C -0.763 175.422 176.094 0.150 0.000 1.052 39 V CA -0.205 62.154 62.300 0.098 0.000 0.885 39 V CB 1.602 33.465 31.823 0.067 0.000 0.999 39 V HN 0.714 nan 8.190 nan 0.000 0.424 40 I N 3.867 124.534 120.570 0.162 0.000 2.498 40 I HA 0.481 4.650 4.170 -0.002 0.000 0.290 40 I C -1.011 175.252 176.117 0.243 0.000 1.032 40 I CA -0.393 61.053 61.300 0.244 0.000 1.073 40 I CB 2.082 40.222 38.000 0.232 0.000 1.251 40 I HN 0.410 nan 8.210 nan 0.000 0.426 41 F N 2.906 122.953 119.950 0.160 0.000 2.384 41 F HA 0.429 4.954 4.527 -0.003 0.000 0.338 41 F C 1.255 177.191 175.800 0.227 0.000 1.103 41 F CA -0.181 57.909 58.000 0.150 0.000 1.157 41 F CB 1.302 40.370 39.000 0.114 0.000 1.167 41 F HN 0.423 nan 8.300 nan 0.000 0.529 42 G N 4.673 113.743 108.800 0.449 0.000 2.343 42 G HA2 0.284 4.243 3.960 -0.002 0.000 0.254 42 G HA3 0.284 4.243 3.960 -0.002 0.000 0.254 42 G C -2.471 172.661 174.900 0.387 0.000 1.277 42 G CA -1.007 44.391 45.100 0.497 0.000 0.909 42 G HN 0.345 nan 8.290 nan 0.000 0.502 43 P HA 0.013 nan 4.420 nan 0.000 0.270 43 P C -0.455 176.977 177.300 0.221 0.000 1.221 43 P CA -0.178 63.054 63.100 0.219 0.000 0.788 43 P CB 0.927 32.726 31.700 0.165 0.000 0.904 44 D N 0.164 120.660 120.400 0.161 0.000 2.362 44 D HA 0.052 4.691 4.640 -0.002 0.000 0.242 44 D C 0.588 176.971 176.300 0.139 0.000 1.132 44 D CA 0.430 54.515 54.000 0.141 0.000 0.907 44 D CB -0.403 40.454 40.800 0.095 0.000 1.195 44 D HN 0.471 nan 8.370 nan 0.000 0.429 45 D N -0.659 119.819 120.400 0.129 0.000 2.708 45 D HA -0.178 4.461 4.640 -0.002 0.000 0.236 45 D C -0.882 175.503 176.300 0.142 0.000 1.146 45 D CA 1.405 55.476 54.000 0.117 0.000 0.662 45 D CB -0.795 40.061 40.800 0.093 0.000 1.059 45 D HN 0.479 nan 8.370 nan 0.000 0.428 46 T N -4.256 110.406 114.554 0.179 0.000 2.883 46 T HA 0.651 5.000 4.350 -0.002 0.000 0.301 46 T C -2.219 172.589 174.700 0.180 0.000 1.158 46 T CA -1.077 61.157 62.100 0.223 0.000 1.007 46 T CB 2.503 71.577 68.868 0.343 0.000 1.186 46 T HN -0.241 nan 8.240 nan 0.000 0.499 47 P HA 0.026 nan 4.420 nan 0.000 0.231 47 P C 0.342 177.549 177.300 -0.154 0.000 1.158 47 P CA 0.633 63.684 63.100 -0.082 0.000 0.763 47 P CB -0.172 31.404 31.700 -0.207 0.000 0.805 48 W N 0.301 121.659 121.300 0.098 0.000 3.003 48 W HA 0.087 4.745 4.660 -0.002 0.000 0.257 48 W C 0.937 177.569 176.519 0.187 0.000 1.308 48 W CA -0.305 57.124 57.345 0.141 0.000 1.529 48 W CB -0.380 29.172 29.460 0.154 0.000 1.115 48 W HN -0.067 nan 8.180 nan 0.000 0.659 49 D N 0.591 121.194 120.400 0.338 0.000 2.658 49 D HA 0.005 4.644 4.640 -0.002 0.000 0.230 49 D C 1.404 177.897 176.300 0.322 0.000 1.118 49 D CA 2.092 56.270 54.000 0.296 0.000 0.848 49 D CB 0.702 41.632 40.800 0.216 0.000 1.160 49 D HN 0.400 nan 8.370 nan 0.000 0.497 50 G N 2.581 111.605 108.800 0.374 0.000 2.217 50 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.246 50 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.246 50 G C 0.672 175.872 174.900 0.501 0.000 0.990 50 G CA 0.303 45.689 45.100 0.478 0.000 0.627 50 G HN 0.876 nan 8.290 nan 0.000 0.522 51 G N 0.256 109.155 108.800 0.165 0.000 2.483 51 G HA2 0.579 4.538 3.960 -0.002 0.000 0.248 51 G HA3 0.579 4.538 3.960 -0.002 0.000 0.248 51 G C 0.397 174.857 174.900 -0.734 0.000 1.248 51 G CA 0.968 45.798 45.100 -0.450 0.000 0.838 51 G HN 1.375 nan 8.290 nan 0.000 0.566 52 T N -0.393 113.581 114.554 -0.968 0.000 3.060 52 T HA 0.523 4.872 4.350 -0.002 0.000 0.367 52 T C -0.621 173.658 174.700 -0.702 0.000 1.229 52 T CA -0.723 60.878 62.100 -0.832 0.000 1.104 52 T CB -0.010 68.533 68.868 -0.542 0.000 1.083 52 T HN 0.197 nan 8.240 nan 0.000 0.524 53 F N 1.649 121.558 119.950 -0.069 0.000 2.404 53 F HA 0.657 5.182 4.527 -0.002 0.000 0.345 53 F C 0.753 176.602 175.800 0.082 0.000 1.110 53 F CA -1.274 56.767 58.000 0.069 0.000 1.130 53 F CB 1.263 40.379 39.000 0.192 0.000 1.129 53 F HN 0.293 nan 8.300 nan 0.000 0.500 54 K N 2.507 123.070 120.400 0.272 0.000 2.118 54 K HA 0.795 5.114 4.320 -0.002 0.000 0.267 54 K C -1.344 175.312 176.600 0.094 0.000 0.991 54 K CA -0.233 56.141 56.287 0.145 0.000 0.916 54 K CB 0.860 33.427 32.500 0.112 0.000 1.041 54 K HN 0.552 nan 8.250 nan 0.000 0.455 55 L N 0.730 121.943 121.223 -0.018 0.000 2.540 55 L HA 0.482 4.821 4.340 -0.002 0.000 0.256 55 L C -1.173 175.654 176.870 -0.073 0.000 1.001 55 L CA -0.608 54.137 54.840 -0.158 0.000 0.843 55 L CB 2.419 44.273 42.059 -0.342 0.000 1.436 55 L HN 0.728 nan 8.230 nan 0.000 0.410 56 S N 1.139 116.777 115.700 -0.104 0.000 2.561 56 S HA 0.886 5.355 4.470 -0.002 0.000 0.303 56 S C -1.183 173.344 174.600 -0.123 0.000 1.110 56 S CA -0.697 57.472 58.200 -0.052 0.000 1.034 56 S CB 1.393 64.573 63.200 -0.034 0.000 1.010 56 S HN 0.332 nan 8.310 nan 0.000 0.482 57 L N 2.819 123.985 121.223 -0.095 0.000 2.325 57 L HA 0.562 4.901 4.340 -0.002 0.000 0.281 57 L C -0.006 176.650 176.870 -0.357 0.000 1.004 57 L CA -0.168 54.475 54.840 -0.329 0.000 0.823 57 L CB 1.697 43.528 42.059 -0.380 0.000 1.236 57 L HN 0.834 nan 8.230 nan 0.000 0.415 58 Q N 3.209 122.714 119.800 -0.492 0.000 2.333 58 Q HA 0.540 4.879 4.340 -0.002 0.000 0.265 58 Q C -1.462 174.204 176.000 -0.556 0.000 0.989 58 Q CA -0.496 55.110 55.803 -0.328 0.000 0.842 58 Q CB 1.121 29.748 28.738 -0.186 0.000 1.262 58 Q HN 0.440 nan 8.270 nan 0.000 0.451 59 F N 0.702 120.523 119.950 -0.214 0.000 2.457 59 F HA 0.508 5.035 4.527 -0.001 0.000 0.330 59 F C 0.820 176.544 175.800 -0.127 0.000 1.069 59 F CA -0.372 57.469 58.000 -0.266 0.000 1.009 59 F CB 1.785 40.528 39.000 -0.429 0.000 1.276 59 F HN 0.606 nan 8.300 nan 0.000 0.492 60 S N -0.787 114.987 115.700 0.122 0.000 2.745 60 S HA 0.392 4.861 4.470 -0.002 0.000 0.306 60 S C 0.142 174.821 174.600 0.131 0.000 1.137 60 S CA -0.737 57.517 58.200 0.090 0.000 0.900 60 S CB 1.607 64.834 63.200 0.045 0.000 1.176 60 S HN 0.546 nan 8.310 nan 0.000 0.520 61 E N 0.175 120.431 120.200 0.093 0.000 2.511 61 E HA 0.036 4.385 4.350 -0.002 0.000 0.196 61 E C -0.193 176.470 176.600 0.104 0.000 1.066 61 E CA 0.507 56.962 56.400 0.092 0.000 0.871 61 E CB -0.145 29.591 29.700 0.060 0.000 0.863 61 E HN 0.628 nan 8.360 nan 0.000 0.520 62 D N -0.749 119.723 120.400 0.118 0.000 2.440 62 D HA -0.032 4.607 4.640 -0.002 0.000 0.216 62 D C -0.499 175.899 176.300 0.163 0.000 1.150 62 D CA -0.360 53.707 54.000 0.111 0.000 0.832 62 D CB 0.005 40.849 40.800 0.073 0.000 0.992 62 D HN 0.033 nan 8.370 nan 0.000 0.502 63 Y N 1.607 121.956 120.300 0.083 0.000 2.346 63 Y HA 0.295 4.844 4.550 -0.002 0.000 0.330 63 Y C -1.651 174.328 175.900 0.132 0.000 1.178 63 Y CA -1.697 56.481 58.100 0.130 0.000 1.331 63 Y CB 1.292 39.848 38.460 0.160 0.000 1.253 63 Y HN -0.067 nan 8.280 nan 0.000 0.529 64 P HA 0.054 nan 4.420 nan 0.000 0.261 64 P C -0.168 177.213 177.300 0.136 0.000 1.352 64 P CA 0.475 63.243 63.100 -0.553 0.000 0.891 64 P CB 0.403 31.733 31.700 -0.618 0.000 1.383 65 N N 0.589 119.369 118.700 0.133 0.000 2.270 65 N HA -0.030 4.709 4.740 -0.002 0.000 0.181 65 N C 0.558 176.274 175.510 0.344 0.000 1.016 65 N CA 1.071 54.251 53.050 0.217 0.000 0.870 65 N CB 0.063 38.613 38.487 0.104 0.000 0.979 65 N HN 0.216 nan 8.380 nan 0.000 0.431 66 K N 1.367 121.877 120.400 0.183 0.000 2.292 66 K HA 0.385 4.704 4.320 -0.002 0.000 0.257 66 K C -2.435 173.968 176.600 -0.327 0.000 0.940 66 K CA -2.015 54.252 56.287 -0.033 0.000 0.811 66 K CB 2.230 34.725 32.500 -0.009 0.000 1.120 66 K HN -0.006 nan 8.250 nan 0.000 0.428 67 P HA 0.166 nan 4.420 nan 0.000 0.272 67 P C -2.378 174.540 177.300 -0.637 0.000 1.230 67 P CA -1.072 61.193 63.100 -1.391 0.000 0.788 67 P CB -0.144 30.664 31.700 -1.486 0.000 0.949 68 P HA 0.108 nan 4.420 nan 0.000 0.274 68 P C -0.408 176.558 177.300 -0.557 0.000 1.237 68 P CA 0.033 62.673 63.100 -0.767 0.000 0.793 68 P CB 0.153 31.034 31.700 -1.366 0.000 0.977 69 T N 1.549 115.815 114.554 -0.481 0.000 2.782 69 T HA 0.274 4.623 4.350 -0.002 0.000 0.298 69 T C 0.269 174.771 174.700 -0.329 0.000 0.944 69 T CA -0.244 61.663 62.100 -0.322 0.000 1.001 69 T CB -0.202 68.525 68.868 -0.236 0.000 0.932 69 T HN 0.092 nan 8.240 nan 0.000 0.524 70 V N 5.269 125.010 119.914 -0.289 0.000 2.532 70 V HA 0.657 4.776 4.120 -0.002 0.000 0.295 70 V C 0.355 176.326 176.094 -0.204 0.000 1.041 70 V CA -0.883 61.253 62.300 -0.274 0.000 0.926 70 V CB 1.469 33.123 31.823 -0.282 0.000 0.992 70 V HN 0.734 nan 8.190 nan 0.000 0.457 71 R N 2.021 122.389 120.500 -0.220 0.000 2.680 71 R HA 0.496 4.835 4.340 -0.002 0.000 0.269 71 R C -1.800 174.381 176.300 -0.198 0.000 1.026 71 R CA -0.717 55.301 56.100 -0.137 0.000 0.889 71 R CB 2.153 32.418 30.300 -0.058 0.000 1.241 71 R HN 0.536 nan 8.270 nan 0.000 0.463 72 F N 0.966 120.896 119.950 -0.032 0.000 2.410 72 F HA 0.147 4.673 4.527 -0.002 0.000 0.348 72 F C 1.373 177.178 175.800 0.008 0.000 1.106 72 F CA -0.134 57.855 58.000 -0.017 0.000 1.163 72 F CB 1.418 40.393 39.000 -0.041 0.000 1.129 72 F HN 0.233 nan 8.300 nan 0.000 0.516 73 V N 0.924 120.953 119.914 0.191 0.000 2.685 73 V HA -0.058 4.061 4.120 -0.002 0.000 0.244 73 V C 0.697 176.888 176.094 0.162 0.000 1.054 73 V CA 0.752 63.131 62.300 0.132 0.000 1.076 73 V CB -0.334 31.540 31.823 0.085 0.000 0.725 73 V HN 0.710 nan 8.190 nan 0.000 0.467 74 S N 0.913 116.754 115.700 0.234 0.000 2.584 74 S HA 0.427 4.896 4.470 -0.002 0.000 0.273 74 S C 0.017 174.716 174.600 0.165 0.000 1.311 74 S CA -0.593 57.729 58.200 0.204 0.000 1.034 74 S CB 1.221 64.581 63.200 0.268 0.000 0.939 74 S HN 0.400 nan 8.310 nan 0.000 0.513 75 R N 1.530 122.094 120.500 0.107 0.000 2.570 75 R HA 0.167 4.505 4.340 -0.002 0.000 0.277 75 R C -0.463 175.848 176.300 0.018 0.000 1.039 75 R CA 0.311 56.449 56.100 0.063 0.000 1.065 75 R CB 0.164 30.497 30.300 0.055 0.000 0.964 75 R HN 0.586 nan 8.270 nan 0.000 0.428 76 M N 3.715 123.291 119.600 -0.039 0.000 2.755 76 M HA 0.422 4.900 4.480 -0.002 0.000 0.298 76 M C -1.113 175.237 176.300 0.082 0.000 1.251 76 M CA -0.799 54.435 55.300 -0.110 0.000 0.817 76 M CB 1.555 33.896 32.600 -0.431 0.000 1.760 76 M HN 0.584 nan 8.290 nan 0.000 0.473 77 F N 2.507 122.436 119.950 -0.035 0.000 3.164 77 F HA 0.430 4.955 4.527 -0.002 0.000 0.375 77 F C -1.393 174.500 175.800 0.155 0.000 1.257 77 F CA -0.205 57.803 58.000 0.012 0.000 1.171 77 F CB 0.433 39.399 39.000 -0.056 0.000 1.588 77 F HN 0.598 nan 8.300 nan 0.000 0.604 78 H N 5.965 124.877 119.070 -0.264 0.000 3.046 78 H HA 0.327 4.882 4.556 -0.002 0.000 0.363 78 H C -2.677 172.490 175.328 -0.268 0.000 1.203 78 H CA -1.608 54.361 56.048 -0.133 0.000 1.169 78 H CB 2.994 32.693 29.762 -0.106 0.000 1.851 78 H HN 0.200 nan 8.280 nan 0.000 0.546 79 P HA -0.075 nan 4.420 nan 0.000 0.217 79 P C 0.062 177.237 177.300 -0.208 0.000 1.148 79 P CA 1.605 64.495 63.100 -0.350 0.000 0.828 79 P CB 0.240 31.682 31.700 -0.429 0.000 0.783 80 N N -1.356 117.349 118.700 0.008 0.000 2.251 80 N HA 0.204 4.943 4.740 -0.002 0.000 0.217 80 N C -0.198 175.229 175.510 -0.139 0.000 1.124 80 N CA -0.121 52.893 53.050 -0.060 0.000 0.843 80 N CB 0.151 38.651 38.487 0.022 0.000 1.024 80 N HN 0.142 nan 8.380 nan 0.000 0.501 81 I N 1.022 121.505 120.570 -0.145 0.000 2.418 81 I HA 0.257 4.426 4.170 -0.002 0.000 0.287 81 I C -0.509 175.514 176.117 -0.156 0.000 1.008 81 I CA -0.913 60.307 61.300 -0.134 0.000 1.104 81 I CB 0.844 38.761 38.000 -0.138 0.000 1.264 81 I HN -0.036 nan 8.210 nan 0.000 0.438 82 Y N 3.378 123.677 120.300 -0.003 0.000 2.335 82 Y HA 0.108 4.657 4.550 -0.002 0.000 0.348 82 Y C 1.653 177.555 175.900 0.002 0.000 1.280 82 Y CA 0.429 58.526 58.100 -0.005 0.000 1.504 82 Y CB 0.617 39.077 38.460 -0.000 0.000 1.366 82 Y HN 0.669 nan 8.280 nan 0.000 0.621 83 A N 0.547 123.489 122.820 0.202 0.000 2.019 83 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 83 A C 1.644 179.289 177.584 0.102 0.000 1.164 83 A CA 1.816 53.923 52.037 0.118 0.000 0.644 83 A CB -0.741 18.317 19.000 0.098 0.000 0.805 83 A HN 0.843 nan 8.150 nan 0.000 0.449 84 D N -2.520 117.947 120.400 0.111 0.000 2.339 84 D HA 0.250 4.889 4.640 -0.002 0.000 0.217 84 D C 1.184 177.541 176.300 0.095 0.000 1.050 84 D CA 1.138 55.183 54.000 0.075 0.000 0.856 84 D CB -0.257 40.562 40.800 0.032 0.000 0.922 84 D HN 0.743 nan 8.370 nan 0.000 0.518 85 G N 0.406 109.289 108.800 0.138 0.000 2.213 85 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.226 85 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.226 85 G C 0.390 175.414 174.900 0.207 0.000 0.992 85 G CA 0.278 45.489 45.100 0.184 0.000 0.632 85 G HN 0.771 nan 8.290 nan 0.000 0.511 86 S N 0.117 115.920 115.700 0.170 0.000 2.579 86 S HA 0.643 5.112 4.470 -0.002 0.000 0.275 86 S C 0.163 174.911 174.600 0.248 0.000 1.345 86 S CA -0.145 58.149 58.200 0.157 0.000 1.031 86 S CB 1.416 64.668 63.200 0.087 0.000 0.892 86 S HN 0.692 nan 8.310 nan 0.000 0.529 87 I N 1.477 122.143 120.570 0.159 0.000 2.362 87 I HA 0.255 4.424 4.170 -0.002 0.000 0.289 87 I C -0.090 176.091 176.117 0.106 0.000 0.994 87 I CA -0.628 60.740 61.300 0.114 0.000 1.158 87 I CB 1.426 39.458 38.000 0.052 0.000 1.315 87 I HN 0.783 nan 8.210 nan 0.000 0.451 88 C N 8.501 127.839 119.300 0.063 0.000 2.423 88 C HA 0.499 4.957 4.460 -0.002 0.000 0.378 88 C C -0.195 174.802 174.990 0.013 0.000 1.068 88 C CA -0.273 58.784 59.018 0.065 0.000 1.371 88 C CB -1.559 26.146 27.740 -0.058 0.000 1.856 88 C HN 0.596 nan 8.230 nan 0.000 0.523 89 L N 4.921 126.158 121.223 0.022 0.000 2.381 89 L HA 0.530 4.869 4.340 -0.002 0.000 0.268 89 L C 0.758 177.641 176.870 0.020 0.000 0.997 89 L CA 0.210 55.051 54.840 0.002 0.000 0.818 89 L CB 1.305 43.351 42.059 -0.022 0.000 1.310 89 L HN 0.506 nan 8.230 nan 0.000 0.416 90 D N 2.464 122.874 120.400 0.018 0.000 2.182 90 D HA -0.261 4.378 4.640 -0.002 0.000 0.193 90 D C 1.841 178.185 176.300 0.074 0.000 0.999 90 D CA 2.871 56.895 54.000 0.040 0.000 0.850 90 D CB -0.134 40.682 40.800 0.027 0.000 0.994 90 D HN 0.701 nan 8.370 nan 0.000 0.450 91 I N -1.691 118.910 120.570 0.051 0.000 2.953 91 I HA -0.142 4.027 4.170 -0.002 0.000 0.271 91 I C 1.316 177.585 176.117 0.253 0.000 1.286 91 I CA 0.864 62.235 61.300 0.118 0.000 1.449 91 I CB -0.053 37.830 38.000 -0.195 0.000 1.086 91 I HN -0.039 nan 8.210 nan 0.000 0.483 92 L N 0.601 121.900 121.223 0.126 0.000 2.585 92 L HA 0.144 4.483 4.340 -0.002 0.000 0.226 92 L C 2.048 178.937 176.870 0.032 0.000 1.113 92 L CA 0.980 55.856 54.840 0.061 0.000 0.876 92 L CB -0.321 41.721 42.059 -0.028 0.000 1.072 92 L HN 0.617 nan 8.230 nan 0.000 0.468 93 Q N -1.635 118.215 119.800 0.084 0.000 2.462 93 Q HA 0.105 4.444 4.340 -0.002 0.000 0.194 93 Q C 0.891 176.948 176.000 0.096 0.000 0.694 93 Q CA 0.350 56.189 55.803 0.060 0.000 0.873 93 Q CB -0.133 28.630 28.738 0.042 0.000 1.261 93 Q HN 0.450 nan 8.270 nan 0.000 0.531 94 N N -0.505 118.256 118.700 0.103 0.000 2.368 94 N HA 0.027 4.765 4.740 -0.002 0.000 0.178 94 N C 0.700 176.287 175.510 0.129 0.000 1.076 94 N CA 0.070 53.180 53.050 0.100 0.000 0.889 94 N CB 0.388 38.917 38.487 0.070 0.000 1.040 94 N HN 0.106 nan 8.380 nan 0.000 0.463 95 Q N 0.388 120.288 119.800 0.166 0.000 2.165 95 Q HA 0.098 4.437 4.340 -0.002 0.000 0.245 95 Q C -0.766 175.423 176.000 0.315 0.000 0.841 95 Q CA -0.374 55.542 55.803 0.188 0.000 1.078 95 Q CB 0.201 29.029 28.738 0.151 0.000 1.169 95 Q HN 0.434 nan 8.270 nan 0.000 0.475 96 W N 1.516 122.907 121.300 0.152 0.000 2.216 96 W HA 0.301 4.959 4.660 -0.003 0.000 0.326 96 W C -0.724 175.863 176.519 0.114 0.000 1.319 96 W CA 0.415 57.890 57.345 0.216 0.000 1.213 96 W CB 1.061 30.598 29.460 0.127 0.000 1.171 96 W HN -0.031 nan 8.180 nan 0.000 0.557 97 S N 6.151 121.258 115.700 -0.989 0.000 2.557 97 S HA 0.380 4.849 4.470 -0.002 0.000 0.291 97 S C -1.803 171.860 174.600 -1.563 0.000 1.116 97 S CA -1.527 55.993 58.200 -1.133 0.000 0.992 97 S CB 2.137 64.676 63.200 -1.102 0.000 1.028 97 S HN 0.317 nan 8.310 nan 0.000 0.484 98 P HA -0.054 nan 4.420 nan 0.000 0.226 98 P C 1.234 178.219 177.300 -0.525 0.000 1.146 98 P CA 0.588 63.326 63.100 -0.604 0.000 0.773 98 P CB 0.071 31.599 31.700 -0.286 0.000 0.772 99 I N -2.308 117.897 120.570 -0.609 0.000 2.315 99 I HA -0.154 4.015 4.170 -0.002 0.000 0.248 99 I C 0.764 176.701 176.117 -0.300 0.000 1.117 99 I CA 0.740 61.786 61.300 -0.422 0.000 1.404 99 I CB -1.373 36.357 38.000 -0.450 0.000 1.071 99 I HN -0.020 nan 8.210 nan 0.000 0.419 100 Y N 3.257 123.318 120.300 -0.398 0.000 2.717 100 Y HA 0.026 4.574 4.550 -0.002 0.000 0.330 100 Y C 1.016 176.915 175.900 -0.001 0.000 1.217 100 Y CA -0.961 57.007 58.100 -0.221 0.000 1.506 100 Y CB -0.348 37.941 38.460 -0.285 0.000 1.268 100 Y HN 0.257 nan 8.280 nan 0.000 0.561 101 D N 0.101 120.661 120.400 0.267 0.000 2.494 101 D HA 0.204 4.843 4.640 -0.002 0.000 0.259 101 D C 0.874 177.354 176.300 0.299 0.000 1.109 101 D CA -0.689 53.486 54.000 0.292 0.000 1.040 101 D CB 0.780 41.693 40.800 0.188 0.000 1.175 101 D HN 0.267 nan 8.370 nan 0.000 0.584 102 V N 0.602 120.660 119.914 0.241 0.000 2.282 102 V HA -0.274 3.845 4.120 -0.002 0.000 0.249 102 V C 2.632 178.805 176.094 0.132 0.000 1.057 102 V CA 2.953 65.334 62.300 0.135 0.000 1.032 102 V CB -1.218 30.578 31.823 -0.044 0.000 0.645 102 V HN 0.782 nan 8.190 nan 0.000 0.447 103 A N -0.212 122.693 122.820 0.141 0.000 1.908 103 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 103 A C 2.400 180.037 177.584 0.088 0.000 1.181 103 A CA 2.183 54.290 52.037 0.116 0.000 0.627 103 A CB -0.770 18.294 19.000 0.106 0.000 0.818 103 A HN 0.611 nan 8.150 nan 0.000 0.445 104 A N -0.298 122.580 122.820 0.098 0.000 1.969 104 A HA -0.008 4.310 4.320 -0.002 0.000 0.218 104 A C 2.090 179.681 177.584 0.010 0.000 1.169 104 A CA 1.356 53.428 52.037 0.059 0.000 0.635 104 A CB -0.538 18.522 19.000 0.100 0.000 0.810 104 A HN 0.507 nan 8.150 nan 0.000 0.445 105 I N -0.614 119.991 120.570 0.058 0.000 2.202 105 I HA -0.202 3.966 4.170 -0.002 0.000 0.242 105 I C 2.131 178.238 176.117 -0.017 0.000 1.091 105 I CA 0.746 62.060 61.300 0.023 0.000 1.368 105 I CB -0.250 37.793 38.000 0.071 0.000 1.058 105 I HN 0.201 nan 8.210 nan 0.000 0.410 106 L N 0.299 121.528 121.223 0.010 0.000 2.093 106 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 106 L C 2.646 179.519 176.870 0.006 0.000 1.085 106 L CA 1.925 56.767 54.840 0.004 0.000 0.755 106 L CB -1.805 40.283 42.059 0.049 0.000 0.904 106 L HN 0.239 nan 8.230 nan 0.000 0.435 107 T N -0.623 113.940 114.554 0.015 0.000 2.652 107 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 107 T C 2.090 176.780 174.700 -0.018 0.000 1.039 107 T CA 1.853 63.960 62.100 0.011 0.000 1.153 107 T CB -0.226 68.650 68.868 0.014 0.000 0.863 107 T HN 0.284 nan 8.240 nan 0.000 0.428 108 S N 0.996 116.671 115.700 -0.043 0.000 2.400 108 S HA 0.003 4.472 4.470 -0.002 0.000 0.232 108 S C 2.038 176.595 174.600 -0.072 0.000 1.025 108 S CA 0.846 59.007 58.200 -0.066 0.000 0.993 108 S CB -0.434 62.703 63.200 -0.106 0.000 0.808 108 S HN 0.432 nan 8.310 nan 0.000 0.478 109 I N 1.257 121.784 120.570 -0.071 0.000 2.286 109 I HA -0.192 3.976 4.170 -0.002 0.000 0.245 109 I C 2.779 178.833 176.117 -0.105 0.000 1.104 109 I CA 1.125 62.373 61.300 -0.086 0.000 1.397 109 I CB -0.405 37.543 38.000 -0.086 0.000 1.072 109 I HN 0.359 nan 8.210 nan 0.000 0.417 110 Q N 0.926 120.689 119.800 -0.062 0.000 2.050 110 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 110 Q C 2.275 178.216 176.000 -0.099 0.000 0.980 110 Q CA 2.111 57.877 55.803 -0.061 0.000 0.840 110 Q CB 0.056 28.805 28.738 0.017 0.000 0.898 110 Q HN 0.344 nan 8.270 nan 0.000 0.424 111 S N 0.641 116.304 115.700 -0.061 0.000 2.423 111 S HA -0.119 4.350 4.470 -0.002 0.000 0.231 111 S C 1.680 176.239 174.600 -0.069 0.000 1.014 111 S CA 0.876 59.050 58.200 -0.043 0.000 0.965 111 S CB -0.230 62.958 63.200 -0.020 0.000 0.785 111 S HN 0.396 nan 8.310 nan 0.000 0.495 112 L N 1.789 122.943 121.223 -0.114 0.000 2.141 112 L HA 0.059 4.398 4.340 -0.002 0.000 0.209 112 L C 1.811 178.566 176.870 -0.191 0.000 1.094 112 L CA 1.338 56.103 54.840 -0.126 0.000 0.763 112 L CB -0.568 41.397 42.059 -0.156 0.000 0.908 112 L HN 0.270 nan 8.230 nan 0.000 0.437 113 L N -0.556 120.413 121.223 -0.423 0.000 1.971 113 L HA -0.319 4.020 4.340 -0.002 0.000 0.215 113 L C 2.489 179.224 176.870 -0.224 0.000 1.072 113 L CA 1.969 56.345 54.840 -0.774 0.000 0.758 113 L CB -0.860 40.469 42.059 -1.217 0.000 0.889 113 L HN 0.580 nan 8.230 nan 0.000 0.433 114 C N -2.779 116.468 119.300 -0.089 0.000 2.626 114 C HA 0.174 4.633 4.460 -0.002 0.000 0.266 114 C C 0.798 175.896 174.990 0.180 0.000 1.317 114 C CA -0.519 58.647 59.018 0.247 0.000 1.716 114 C CB -1.023 26.879 27.740 0.270 0.000 1.819 114 C HN 0.435 nan 8.230 nan 0.000 0.578 115 D N 1.630 122.088 120.400 0.096 0.000 2.735 115 D HA 0.297 4.936 4.640 -0.002 0.000 0.291 115 D C -2.502 173.800 176.300 0.003 0.000 1.205 115 D CA -1.268 52.762 54.000 0.050 0.000 0.777 115 D CB 0.943 41.772 40.800 0.049 0.000 1.234 115 D HN 0.249 nan 8.370 nan 0.000 0.520 116 P HA 0.183 nan 4.420 nan 0.000 0.272 116 P C -0.528 176.699 177.300 -0.122 0.000 1.230 116 P CA -0.391 62.597 63.100 -0.187 0.000 0.788 116 P CB 0.860 32.136 31.700 -0.706 0.000 0.949 117 N N 2.954 121.610 118.700 -0.074 0.000 2.527 117 N HA 0.133 4.872 4.740 -0.002 0.000 0.236 117 N C -1.544 173.936 175.510 -0.051 0.000 0.999 117 N CA -1.465 51.563 53.050 -0.035 0.000 0.935 117 N CB 1.127 39.603 38.487 -0.020 0.000 1.132 117 N HN 0.355 nan 8.380 nan 0.000 0.511 118 P HA -0.137 nan 4.420 nan 0.000 0.222 118 P C 0.169 177.455 177.300 -0.024 0.000 1.147 118 P CA 1.074 64.168 63.100 -0.010 0.000 0.790 118 P CB 0.187 31.911 31.700 0.041 0.000 0.780 119 N N -0.266 118.424 118.700 -0.017 0.000 2.375 119 N HA 0.082 4.821 4.740 -0.002 0.000 0.220 119 N C -0.284 175.214 175.510 -0.019 0.000 1.170 119 N CA -0.049 52.992 53.050 -0.014 0.000 0.833 119 N CB 0.007 38.492 38.487 -0.004 0.000 1.069 119 N HN -0.048 nan 8.380 nan 0.000 0.479 120 S N 0.774 116.450 115.700 -0.039 0.000 2.593 120 S HA 0.204 4.673 4.470 -0.002 0.000 0.178 120 S C -2.744 171.798 174.600 -0.097 0.000 1.114 120 S CA -0.621 57.550 58.200 -0.048 0.000 1.199 120 S CB 1.108 64.284 63.200 -0.041 0.000 1.564 120 S HN 0.113 nan 8.310 nan 0.000 0.407 121 P HA 0.175 nan 4.420 nan 0.000 0.257 121 P C 0.709 177.903 177.300 -0.177 0.000 1.359 121 P CA 0.149 63.177 63.100 -0.120 0.000 1.239 121 P CB 0.135 31.793 31.700 -0.070 0.000 1.549 122 A N 3.054 125.667 122.820 -0.344 0.000 1.930 122 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 122 A C 1.233 178.588 177.584 -0.381 0.000 1.176 122 A CA 1.023 52.625 52.037 -0.725 0.000 0.632 122 A CB -0.267 17.989 19.000 -1.239 0.000 0.819 122 A HN 0.374 nan 8.150 nan 0.000 0.445 123 N N -0.123 118.412 118.700 -0.275 0.000 2.564 123 N HA 0.174 4.913 4.740 -0.002 0.000 0.248 123 N C 0.773 176.185 175.510 -0.164 0.000 0.986 123 N CA 0.552 53.487 53.050 -0.191 0.000 0.921 123 N CB 1.412 39.741 38.487 -0.262 0.000 1.136 123 N HN 0.214 nan 8.380 nan 0.000 0.509 124 S N 2.127 117.774 115.700 -0.088 0.000 2.402 124 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 124 S C 1.426 176.000 174.600 -0.044 0.000 1.021 124 S CA 0.827 58.992 58.200 -0.058 0.000 0.974 124 S CB -0.090 63.098 63.200 -0.020 0.000 0.800 124 S HN 0.703 nan 8.310 nan 0.000 0.484 125 E N 1.712 121.895 120.200 -0.029 0.000 2.047 125 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 125 E C 2.203 178.811 176.600 0.014 0.000 0.987 125 E CA 0.939 57.360 56.400 0.036 0.000 0.799 125 E CB -0.422 29.349 29.700 0.117 0.000 0.752 125 E HN 0.650 nan 8.360 nan 0.000 0.449 126 A N 1.084 123.769 122.820 -0.225 0.000 1.930 126 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 126 A C 2.337 179.829 177.584 -0.153 0.000 1.175 126 A CA 1.621 53.396 52.037 -0.436 0.000 0.627 126 A CB -0.645 17.736 19.000 -1.031 0.000 0.815 126 A HN 0.401 nan 8.150 nan 0.000 0.443 127 A N -0.285 122.446 122.820 -0.148 0.000 1.858 127 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 127 A C 2.278 179.848 177.584 -0.023 0.000 1.190 127 A CA 1.702 53.685 52.037 -0.089 0.000 0.617 127 A CB -0.552 18.394 19.000 -0.091 0.000 0.827 127 A HN 0.512 nan 8.150 nan 0.000 0.443 128 R N -1.238 119.254 120.500 -0.014 0.000 2.080 128 R HA -0.129 4.209 4.340 -0.002 0.000 0.236 128 R C 2.334 178.639 176.300 0.009 0.000 1.137 128 R CA 1.907 58.005 56.100 -0.003 0.000 0.943 128 R CB -0.353 29.953 30.300 0.010 0.000 0.846 128 R HN 0.594 nan 8.270 nan 0.000 0.431 129 M N -0.484 119.158 119.600 0.070 0.000 2.144 129 M HA -0.259 4.220 4.480 -0.002 0.000 0.260 129 M C 2.005 178.343 176.300 0.063 0.000 1.067 129 M CA 1.684 57.060 55.300 0.126 0.000 1.095 129 M CB -0.287 32.491 32.600 0.297 0.000 1.365 129 M HN 0.236 nan 8.290 nan 0.000 0.406 130 Y N 0.424 120.606 120.300 -0.197 0.000 2.181 130 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 130 Y C 2.549 178.260 175.900 -0.316 0.000 1.146 130 Y CA 1.947 59.715 58.100 -0.553 0.000 1.164 130 Y CB -0.537 37.471 38.460 -0.753 0.000 0.982 130 Y HN 0.387 nan 8.280 nan 0.000 0.515 131 S N -1.172 114.317 115.700 -0.352 0.000 2.478 131 S HA -0.002 4.467 4.470 -0.002 0.000 0.222 131 S C 1.531 175.996 174.600 -0.225 0.000 1.008 131 S CA 0.515 58.496 58.200 -0.366 0.000 0.928 131 S CB -0.083 62.995 63.200 -0.204 0.000 0.781 131 S HN 0.383 nan 8.310 nan 0.000 0.518 132 E N 2.852 122.970 120.200 -0.138 0.000 2.022 132 E HA 0.091 4.440 4.350 -0.002 0.000 0.190 132 E C 0.722 177.276 176.600 -0.077 0.000 0.973 132 E CA 1.125 57.474 56.400 -0.084 0.000 0.816 132 E CB -0.501 29.175 29.700 -0.040 0.000 0.781 132 E HN 0.615 nan 8.360 nan 0.000 0.456 133 S N 0.633 116.305 115.700 -0.046 0.000 2.653 133 S HA 0.370 4.839 4.470 -0.002 0.000 0.272 133 S C 0.435 175.041 174.600 0.009 0.000 1.221 133 S CA -0.756 57.430 58.200 -0.023 0.000 1.149 133 S CB 1.823 65.023 63.200 0.000 0.000 1.029 133 S HN 0.034 nan 8.310 nan 0.000 0.481 134 K N 2.037 122.425 120.400 -0.020 0.000 2.362 134 K HA -0.109 4.210 4.320 -0.002 0.000 0.202 134 K C 2.071 178.747 176.600 0.126 0.000 1.045 134 K CA 0.829 57.151 56.287 0.059 0.000 0.936 134 K CB -0.048 32.457 32.500 0.008 0.000 0.747 134 K HN 0.668 nan 8.250 nan 0.000 0.467 135 R N 0.658 121.195 120.500 0.062 0.000 2.075 135 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 135 R C 1.522 177.845 176.300 0.038 0.000 1.126 135 R CA 1.637 57.761 56.100 0.041 0.000 0.963 135 R CB 0.096 30.405 30.300 0.016 0.000 0.858 135 R HN 0.241 nan 8.270 nan 0.000 0.435 136 E N -1.074 119.160 120.200 0.056 0.000 2.216 136 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 136 E C 1.435 178.077 176.600 0.069 0.000 0.988 136 E CA 0.768 57.190 56.400 0.037 0.000 0.834 136 E CB -0.040 29.685 29.700 0.040 0.000 0.772 136 E HN 0.357 nan 8.360 nan 0.000 0.479 137 Y N 1.951 122.268 120.300 0.027 0.000 2.163 137 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 137 Y C 1.745 177.635 175.900 -0.018 0.000 1.136 137 Y CA 1.594 59.749 58.100 0.091 0.000 1.147 137 Y CB -0.133 38.428 38.460 0.169 0.000 0.987 137 Y HN -0.035 nan 8.280 nan 0.000 0.509 138 N N 0.476 119.153 118.700 -0.038 0.000 2.149 138 N HA -0.190 4.549 4.740 -0.002 0.000 0.188 138 N C 1.915 177.269 175.510 -0.261 0.000 1.019 138 N CA 1.516 54.440 53.050 -0.210 0.000 0.857 138 N CB -0.478 37.980 38.487 -0.049 0.000 0.997 138 N HN 0.305 nan 8.380 nan 0.000 0.426 139 R N 1.242 121.635 120.500 -0.178 0.000 2.073 139 R HA 0.067 4.406 4.340 -0.002 0.000 0.234 139 R C 1.790 177.923 176.300 -0.278 0.000 1.134 139 R CA 1.294 57.285 56.100 -0.183 0.000 0.952 139 R CB -0.082 30.142 30.300 -0.127 0.000 0.850 139 R HN 0.044 nan 8.270 nan 0.000 0.433 140 R N -0.037 120.244 120.500 -0.365 0.000 2.115 140 R HA 0.003 4.342 4.340 -0.002 0.000 0.230 140 R C 2.223 178.194 176.300 -0.548 0.000 1.111 140 R CA 1.183 56.942 56.100 -0.568 0.000 0.976 140 R CB -0.803 28.916 30.300 -0.969 0.000 0.870 140 R HN 0.206 nan 8.270 nan 0.000 0.445 141 V N 1.374 120.928 119.914 -0.601 0.000 2.307 141 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 141 V C 2.556 178.317 176.094 -0.556 0.000 1.045 141 V CA 1.411 63.239 62.300 -0.788 0.000 1.024 141 V CB -0.407 30.637 31.823 -1.299 0.000 0.651 141 V HN 0.183 nan 8.190 nan 0.000 0.449 142 R N 0.093 120.335 120.500 -0.429 0.000 2.117 142 R HA -0.217 4.121 4.340 -0.002 0.000 0.243 142 R C 1.937 178.072 176.300 -0.275 0.000 1.143 142 R CA 1.984 57.907 56.100 -0.295 0.000 0.968 142 R CB -0.810 29.366 30.300 -0.207 0.000 0.863 142 R HN 0.599 nan 8.270 nan 0.000 0.444 143 D N -0.480 119.758 120.400 -0.270 0.000 2.084 143 D HA -0.140 4.499 4.640 -0.002 0.000 0.196 143 D C 1.878 178.058 176.300 -0.201 0.000 0.985 143 D CA 1.720 55.587 54.000 -0.222 0.000 0.826 143 D CB 0.073 40.738 40.800 -0.224 0.000 0.978 143 D HN 0.157 nan 8.370 nan 0.000 0.456 144 V N -1.332 118.482 119.914 -0.168 0.000 2.720 144 V HA -0.128 3.991 4.120 -0.002 0.000 0.256 144 V C 2.008 178.086 176.094 -0.026 0.000 1.082 144 V CA 0.948 63.221 62.300 -0.046 0.000 1.101 144 V CB -0.708 31.140 31.823 0.043 0.000 0.693 144 V HN 0.048 nan 8.190 nan 0.000 0.479 145 V N 0.813 120.623 119.914 -0.174 0.000 2.379 145 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 145 V C 2.731 178.150 176.094 -1.125 0.000 1.044 145 V CA 2.393 64.430 62.300 -0.437 0.000 1.036 145 V CB -0.544 31.065 31.823 -0.357 0.000 0.664 145 V HN 0.587 nan 8.190 nan 0.000 0.453 146 E N 0.331 120.030 120.200 -0.836 0.000 2.072 146 E HA -0.235 4.114 4.350 -0.002 0.000 0.190 146 E C 2.233 178.634 176.600 -0.331 0.000 0.982 146 E CA 1.268 57.238 56.400 -0.716 0.000 0.803 146 E CB -0.128 29.441 29.700 -0.218 0.000 0.755 146 E HN 0.787 nan 8.360 nan 0.000 0.453 147 Q N 0.545 120.205 119.800 -0.233 0.000 2.435 147 Q HA -0.020 4.318 4.340 -0.002 0.000 0.207 147 Q C 1.862 177.810 176.000 -0.088 0.000 0.956 147 Q CA 1.241 56.988 55.803 -0.094 0.000 0.917 147 Q CB 0.037 28.743 28.738 -0.053 0.000 0.997 147 Q HN 0.132 nan 8.270 nan 0.000 0.497 148 S N -0.726 114.842 115.700 -0.220 0.000 2.461 148 S HA -0.046 4.423 4.470 -0.002 0.000 0.228 148 S C 1.193 175.733 174.600 -0.100 0.000 1.005 148 S CA -0.090 58.002 58.200 -0.181 0.000 0.942 148 S CB -0.419 62.560 63.200 -0.368 0.000 0.776 148 S HN 0.497 nan 8.310 nan 0.000 0.514 149 W N 3.286 124.528 121.300 -0.095 0.000 2.467 149 W HA 0.186 4.844 4.660 -0.003 0.000 0.275 149 W C 1.040 177.528 176.519 -0.052 0.000 1.239 149 W CA 0.287 57.579 57.345 -0.088 0.000 1.266 149 W CB -1.638 27.781 29.460 -0.067 0.000 1.112 149 W HN 0.257 nan 8.180 nan 0.000 0.576 150 T N 0.000 114.652 114.554 0.164 0.000 3.816 150 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 150 T CA 0.000 62.160 62.100 0.099 0.000 1.349 150 T CB 0.000 68.911 68.868 0.072 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658