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 2cj5_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLVETTcKN TPNYQLcLKT LLSDKRSATG DITTLALIMV DAIKAKANQA DATA SEQUENCE AVTISKLRHS NPPAAWKGPL KNcAFSYKVI LTASLPEAIE ALTKGDPKFA DATA SEQUENCE EDGMVGSSGD AQEcEEYFKG SKSPFSALNI AVHELSDVGR AIVRNLL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.517 175.510 0.011 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 N N 0.847 119.556 118.700 0.015 0.000 2.171 5 N HA -0.038 4.702 4.740 0.000 0.000 0.184 5 N C 1.571 177.095 175.510 0.024 0.000 1.021 5 N CA 0.856 53.920 53.050 0.023 0.000 0.854 5 N CB -0.169 38.330 38.487 0.019 0.000 0.994 5 N HN 0.326 nan 8.380 nan 0.000 0.426 6 L N 1.096 122.329 121.223 0.016 0.000 2.042 6 L HA -0.090 4.250 4.340 0.000 0.000 0.210 6 L C 2.040 178.920 176.870 0.017 0.000 1.076 6 L CA 1.299 56.148 54.840 0.015 0.000 0.749 6 L CB -0.570 41.493 42.059 0.008 0.000 0.893 6 L HN -0.112 nan 8.230 nan 0.000 0.432 7 V N -0.408 119.511 119.914 0.009 0.000 2.358 7 V HA -0.267 3.853 4.120 0.000 0.000 0.246 7 V C 2.511 178.614 176.094 0.015 0.000 1.047 7 V CA 1.995 64.294 62.300 -0.002 0.000 1.035 7 V CB -0.577 31.233 31.823 -0.022 0.000 0.658 7 V HN 0.498 nan 8.190 nan 0.000 0.452 8 E N -0.279 119.947 120.200 0.043 0.000 2.072 8 E HA -0.179 4.171 4.350 0.000 0.000 0.191 8 E C 2.328 179.032 176.600 0.174 0.000 0.985 8 E CA 1.774 58.250 56.400 0.126 0.000 0.801 8 E CB -0.232 29.549 29.700 0.136 0.000 0.750 8 E HN 0.555 nan 8.360 nan 0.000 0.452 9 T N 0.350 114.960 114.554 0.095 0.000 2.708 9 T HA -0.127 4.223 4.350 0.000 0.000 0.266 9 T C 1.993 176.735 174.700 0.070 0.000 1.037 9 T CA 1.666 63.809 62.100 0.071 0.000 1.146 9 T CB -0.371 68.520 68.868 0.039 0.000 0.865 9 T HN 0.180 nan 8.240 nan 0.000 0.435 10 T N 1.240 115.827 114.554 0.055 0.000 2.684 10 T HA -0.135 4.215 4.350 0.000 0.000 0.267 10 T C 2.295 177.035 174.700 0.067 0.000 1.036 10 T CA 1.321 63.447 62.100 0.043 0.000 1.148 10 T CB -0.753 68.128 68.868 0.022 0.000 0.863 10 T HN 0.429 nan 8.240 nan 0.000 0.436 11 c N 1.219 119.874 118.600 0.090 0.000 2.435 11 c HA 0.027 4.597 4.570 0.000 0.000 0.279 11 c C 2.713 176.989 174.090 0.310 0.000 1.321 11 c CA 0.333 56.736 56.329 0.124 0.000 1.752 11 c CB -0.834 41.653 42.510 -0.038 0.000 1.959 11 c HN 0.609 nan 8.230 nan 0.000 0.500 12 K N 1.312 121.917 120.400 0.342 0.000 2.152 12 K HA -0.123 4.197 4.320 0.000 0.000 0.206 12 K C 0.559 177.202 176.600 0.071 0.000 1.048 12 K CA 1.506 57.888 56.287 0.157 0.000 0.933 12 K CB -0.247 32.259 32.500 0.010 0.000 0.721 12 K HN 0.564 nan 8.250 nan 0.000 0.447 13 N N 1.058 119.799 118.700 0.068 0.000 2.597 13 N HA 0.013 4.753 4.740 0.000 0.000 0.269 13 N C -1.090 174.440 175.510 0.035 0.000 1.204 13 N CA -0.035 53.035 53.050 0.035 0.000 0.947 13 N CB 1.072 39.573 38.487 0.022 0.000 1.258 13 N HN 0.270 nan 8.380 nan 0.000 0.508 14 T N -4.153 110.432 114.554 0.052 0.000 2.883 14 T HA 0.401 4.751 4.350 0.000 0.000 0.296 14 T C -2.230 172.493 174.700 0.038 0.000 1.117 14 T CA -1.725 60.396 62.100 0.037 0.000 1.006 14 T CB 1.942 70.832 68.868 0.036 0.000 1.191 14 T HN -0.252 nan 8.240 nan 0.000 0.508 15 P HA 0.207 nan 4.420 nan 0.000 0.242 15 P C -0.135 177.185 177.300 0.033 0.000 1.197 15 P CA 0.454 63.564 63.100 0.017 0.000 0.765 15 P CB -0.018 31.679 31.700 -0.005 0.000 0.936 16 N N -0.698 118.032 118.700 0.050 0.000 2.732 16 N HA 0.005 4.745 4.740 0.000 0.000 0.247 16 N C 0.040 175.608 175.510 0.097 0.000 1.305 16 N CA -0.514 52.575 53.050 0.064 0.000 0.762 16 N CB 0.126 38.630 38.487 0.029 0.000 1.361 16 N HN -0.256 nan 8.380 nan 0.000 0.545 17 Y N 2.708 123.005 120.300 -0.006 0.000 2.097 17 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 17 Y C 1.813 177.711 175.900 -0.004 0.000 1.152 17 Y CA 2.072 60.168 58.100 -0.005 0.000 1.136 17 Y CB 0.308 38.766 38.460 -0.004 0.000 0.975 17 Y HN 0.497 nan 8.280 nan 0.000 0.498 18 Q N -0.494 119.300 119.800 -0.010 0.000 2.172 18 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 18 Q C 2.352 178.292 176.000 -0.099 0.000 0.964 18 Q CA 1.261 56.996 55.803 -0.113 0.000 0.855 18 Q CB -0.738 28.002 28.738 0.002 0.000 0.918 18 Q HN 0.528 nan 8.270 nan 0.000 0.444 19 L N 0.408 121.603 121.223 -0.046 0.000 2.017 19 L HA -0.137 4.203 4.340 0.000 0.000 0.208 19 L C 2.478 179.312 176.870 -0.060 0.000 1.073 19 L CA 1.767 56.584 54.840 -0.038 0.000 0.745 19 L CB -1.064 40.988 42.059 -0.012 0.000 0.894 19 L HN 0.312 nan 8.230 nan 0.000 0.432 20 c N -0.673 117.885 118.600 -0.070 0.000 2.432 20 c HA -0.160 4.410 4.570 0.000 0.000 0.277 20 c C 2.756 176.773 174.090 -0.123 0.000 1.249 20 c CA 1.033 57.316 56.329 -0.077 0.000 1.725 20 c CB -1.099 41.377 42.510 -0.057 0.000 2.028 20 c HN 0.604 nan 8.230 nan 0.000 0.477 21 L N 0.694 121.786 121.223 -0.217 0.000 1.989 21 L HA -0.180 4.160 4.340 0.000 0.000 0.211 21 L C 2.853 179.641 176.870 -0.136 0.000 1.071 21 L CA 2.242 56.942 54.840 -0.234 0.000 0.749 21 L CB -0.845 40.981 42.059 -0.387 0.000 0.890 21 L HN 0.430 nan 8.230 nan 0.000 0.431 22 K N -0.506 119.827 120.400 -0.113 0.000 2.063 22 K HA -0.179 4.141 4.320 0.000 0.000 0.208 22 K C 1.988 178.556 176.600 -0.053 0.000 1.048 22 K CA 1.985 58.230 56.287 -0.070 0.000 0.928 22 K CB -0.032 32.436 32.500 -0.053 0.000 0.713 22 K HN 0.268 nan 8.250 nan 0.000 0.442 23 T N 1.820 116.343 114.554 -0.051 0.000 2.708 23 T HA -0.103 4.247 4.350 0.000 0.000 0.266 23 T C 1.826 176.504 174.700 -0.035 0.000 1.037 23 T CA 1.266 63.344 62.100 -0.036 0.000 1.146 23 T CB -0.091 68.758 68.868 -0.031 0.000 0.865 23 T HN 0.157 nan 8.240 nan 0.000 0.435 24 L N 0.291 121.487 121.223 -0.045 0.000 2.072 24 L HA 0.098 4.438 4.340 0.000 0.000 0.205 24 L C 2.293 179.141 176.870 -0.035 0.000 1.079 24 L CA 0.950 55.767 54.840 -0.038 0.000 0.752 24 L CB -0.483 41.551 42.059 -0.042 0.000 0.906 24 L HN 0.233 nan 8.230 nan 0.000 0.436 25 L N -1.154 120.043 121.223 -0.045 0.000 2.478 25 L HA -0.043 4.298 4.340 0.000 0.000 0.223 25 L C 2.368 179.220 176.870 -0.029 0.000 1.140 25 L CA 0.189 55.006 54.840 -0.038 0.000 0.842 25 L CB -0.286 41.745 42.059 -0.047 0.000 0.953 25 L HN 0.136 nan 8.230 nan 0.000 0.452 26 S N -1.221 114.462 115.700 -0.028 0.000 2.481 26 S HA -0.075 4.395 4.470 0.000 0.000 0.231 26 S C 0.683 175.272 174.600 -0.017 0.000 0.996 26 S CA 0.656 58.843 58.200 -0.022 0.000 0.942 26 S CB -0.179 63.008 63.200 -0.021 0.000 0.768 26 S HN 0.349 nan 8.310 nan 0.000 0.520 27 D N 0.780 121.170 120.400 -0.017 0.000 2.308 27 D HA 0.164 4.804 4.640 0.000 0.000 0.242 27 D C 0.745 177.037 176.300 -0.012 0.000 1.059 27 D CA -0.374 53.618 54.000 -0.013 0.000 0.830 27 D CB 1.355 42.147 40.800 -0.013 0.000 1.161 27 D HN 0.154 nan 8.370 nan 0.000 0.494 28 K N 2.987 123.381 120.400 -0.010 0.000 2.160 28 K HA -0.170 4.150 4.320 0.000 0.000 0.206 28 K C 1.373 177.968 176.600 -0.008 0.000 1.047 28 K CA 1.033 57.315 56.287 -0.009 0.000 0.930 28 K CB 0.063 32.559 32.500 -0.007 0.000 0.720 28 K HN 0.255 nan 8.250 nan 0.000 0.450 29 R N 1.160 121.655 120.500 -0.008 0.000 2.237 29 R HA -0.040 4.300 4.340 0.000 0.000 0.219 29 R C 2.448 178.743 176.300 -0.007 0.000 1.080 29 R CA 1.303 57.399 56.100 -0.006 0.000 0.995 29 R CB -0.208 30.089 30.300 -0.005 0.000 0.875 29 R HN 0.521 nan 8.270 nan 0.000 0.462 30 S N 0.774 116.468 115.700 -0.010 0.000 2.395 30 S HA 0.005 4.475 4.470 0.000 0.000 0.225 30 S C 1.604 176.199 174.600 -0.009 0.000 1.027 30 S CA 0.536 58.730 58.200 -0.011 0.000 0.965 30 S CB 0.075 63.265 63.200 -0.016 0.000 0.812 30 S HN 0.239 nan 8.310 nan 0.000 0.482 31 A N 1.784 124.598 122.820 -0.009 0.000 3.046 31 A HA 0.503 4.823 4.320 0.000 0.000 0.259 31 A C 1.135 178.716 177.584 -0.005 0.000 1.843 31 A CA 0.482 52.514 52.037 -0.007 0.000 1.451 31 A CB -1.478 17.518 19.000 -0.007 0.000 1.025 31 A HN 1.055 nan 8.150 nan 0.000 0.625 32 T N -3.922 110.629 114.554 -0.004 0.000 5.260 32 T HA -0.066 4.285 4.350 0.000 0.000 0.266 32 T C 0.999 175.697 174.700 -0.002 0.000 2.215 32 T CA 0.017 62.116 62.100 -0.003 0.000 3.780 32 T CB -1.692 67.174 68.868 -0.003 0.000 0.187 32 T HN 1.558 nan 8.240 nan 0.000 0.687 33 G N 2.861 111.659 108.800 -0.003 0.000 2.491 33 G HA2 0.457 4.418 3.960 0.000 0.000 0.238 33 G HA3 0.457 4.418 3.960 0.000 0.000 0.238 33 G C 0.048 174.947 174.900 -0.002 0.000 1.277 33 G CA 0.361 45.459 45.100 -0.003 0.000 0.851 33 G HN 0.730 nan 8.290 nan 0.000 0.573 34 D N 0.488 120.887 120.400 -0.001 0.000 2.469 34 D HA 0.055 4.696 4.640 0.000 0.000 0.278 34 D C 1.673 177.973 176.300 -0.001 0.000 1.231 34 D CA -0.984 53.016 54.000 -0.000 0.000 1.075 34 D CB 0.404 41.204 40.800 -0.000 0.000 1.121 34 D HN 0.151 nan 8.370 nan 0.000 0.571 35 I N -0.375 120.195 120.570 -0.000 0.000 2.439 35 I HA -0.210 3.960 4.170 0.000 0.000 0.251 35 I C 1.453 177.569 176.117 -0.001 0.000 1.139 35 I CA 1.264 62.563 61.300 -0.001 0.000 1.438 35 I CB -0.645 37.354 38.000 -0.000 0.000 1.085 35 I HN 0.349 nan 8.210 nan 0.000 0.427 36 T N 0.834 115.388 114.554 -0.001 0.000 2.746 36 T HA -0.158 4.193 4.350 0.000 0.000 0.267 36 T C 1.760 176.460 174.700 0.001 0.000 1.039 36 T CA 2.167 64.267 62.100 0.001 0.000 1.142 36 T CB -0.396 68.473 68.868 0.002 0.000 0.866 36 T HN 0.393 nan 8.240 nan 0.000 0.444 37 T N 2.490 117.044 114.554 -0.000 0.000 2.788 37 T HA 0.025 4.375 4.350 0.000 0.000 0.268 37 T C 1.956 176.655 174.700 -0.003 0.000 1.044 37 T CA 0.867 62.966 62.100 -0.001 0.000 1.139 37 T CB -0.423 68.444 68.868 -0.002 0.000 0.867 37 T HN 0.286 nan 8.240 nan 0.000 0.454 38 L N 0.741 121.962 121.223 -0.004 0.000 2.046 38 L HA -0.070 4.270 4.340 0.000 0.000 0.208 38 L C 3.116 179.983 176.870 -0.005 0.000 1.077 38 L CA 1.235 56.072 54.840 -0.006 0.000 0.747 38 L CB -0.843 41.212 42.059 -0.006 0.000 0.896 38 L HN 0.233 nan 8.230 nan 0.000 0.432 39 A N 0.579 123.397 122.820 -0.003 0.000 1.883 39 A HA -0.195 4.126 4.320 0.000 0.000 0.217 39 A C 2.280 179.864 177.584 0.000 0.000 1.186 39 A CA 1.616 53.652 52.037 -0.002 0.000 0.624 39 A CB -0.824 18.176 19.000 0.000 0.000 0.822 39 A HN 0.358 nan 8.150 nan 0.000 0.444 40 L N -0.668 120.556 121.223 0.001 0.000 2.042 40 L HA -0.208 4.132 4.340 0.000 0.000 0.210 40 L C 2.490 179.360 176.870 0.000 0.000 1.076 40 L CA 1.338 56.179 54.840 0.003 0.000 0.749 40 L CB -0.557 41.504 42.059 0.003 0.000 0.893 40 L HN 0.392 nan 8.230 nan 0.000 0.432 41 I N -1.025 119.544 120.570 -0.003 0.000 2.226 41 I HA -0.333 3.837 4.170 0.000 0.000 0.245 41 I C 2.575 178.689 176.117 -0.005 0.000 1.100 41 I CA 1.263 62.560 61.300 -0.006 0.000 1.374 41 I CB -0.149 37.845 38.000 -0.009 0.000 1.057 41 I HN 0.307 nan 8.210 nan 0.000 0.413 42 M N 0.490 120.087 119.600 -0.006 0.000 2.132 42 M HA -0.115 4.366 4.480 0.000 0.000 0.263 42 M C 2.171 178.471 176.300 -0.000 0.000 1.065 42 M CA 1.766 57.063 55.300 -0.006 0.000 1.122 42 M CB -0.347 32.248 32.600 -0.008 0.000 1.365 42 M HN -0.014 nan 8.290 nan 0.000 0.411 43 V N 0.774 120.689 119.914 0.002 0.000 2.282 43 V HA -0.341 3.779 4.120 0.000 0.000 0.249 43 V C 1.987 178.086 176.094 0.008 0.000 1.057 43 V CA 2.277 64.581 62.300 0.007 0.000 1.032 43 V CB -1.164 30.664 31.823 0.009 0.000 0.645 43 V HN 0.416 nan 8.190 nan 0.000 0.447 44 D N 0.209 120.612 120.400 0.005 0.000 2.149 44 D HA -0.135 4.505 4.640 0.000 0.000 0.198 44 D C 2.198 178.500 176.300 0.004 0.000 0.990 44 D CA 1.652 55.654 54.000 0.004 0.000 0.839 44 D CB -0.377 40.423 40.800 0.000 0.000 0.948 44 D HN 0.469 nan 8.370 nan 0.000 0.460 45 A N 0.411 123.232 122.820 0.003 0.000 1.933 45 A HA -0.121 4.199 4.320 0.000 0.000 0.218 45 A C 2.348 179.940 177.584 0.013 0.000 1.175 45 A CA 0.856 52.895 52.037 0.004 0.000 0.628 45 A CB -0.606 18.393 19.000 -0.001 0.000 0.814 45 A HN 0.210 nan 8.150 nan 0.000 0.444 46 I N -0.693 119.889 120.570 0.019 0.000 2.252 46 I HA -0.233 3.937 4.170 0.000 0.000 0.245 46 I C 2.499 178.643 176.117 0.045 0.000 1.102 46 I CA 1.630 62.952 61.300 0.036 0.000 1.385 46 I CB -0.280 37.740 38.000 0.034 0.000 1.064 46 I HN 0.329 nan 8.210 nan 0.000 0.414 47 K N 1.404 121.822 120.400 0.031 0.000 2.044 47 K HA -0.260 4.060 4.320 0.000 0.000 0.210 47 K C 2.223 178.835 176.600 0.020 0.000 1.049 47 K CA 1.828 58.133 56.287 0.029 0.000 0.927 47 K CB -0.172 32.338 32.500 0.017 0.000 0.713 47 K HN 0.322 nan 8.250 nan 0.000 0.443 48 A N 1.499 124.325 122.820 0.009 0.000 1.883 48 A HA -0.180 4.140 4.320 0.000 0.000 0.217 48 A C 1.958 179.535 177.584 -0.012 0.000 1.186 48 A CA 1.635 53.669 52.037 -0.004 0.000 0.624 48 A CB -0.342 18.655 19.000 -0.005 0.000 0.822 48 A HN 0.193 nan 8.150 nan 0.000 0.444 49 K N -0.250 120.152 120.400 0.004 0.000 2.103 49 K HA 0.061 4.381 4.320 0.000 0.000 0.204 49 K C 2.238 178.823 176.600 -0.025 0.000 1.052 49 K CA 1.244 57.529 56.287 -0.003 0.000 0.945 49 K CB -0.809 31.711 32.500 0.033 0.000 0.722 49 K HN 0.450 nan 8.250 nan 0.000 0.443 50 A N 1.496 124.340 122.820 0.041 0.000 1.930 50 A HA -0.175 4.145 4.320 0.000 0.000 0.217 50 A C 1.975 179.521 177.584 -0.063 0.000 1.175 50 A CA 1.790 53.876 52.037 0.081 0.000 0.627 50 A CB -0.705 18.442 19.000 0.244 0.000 0.815 50 A HN 0.424 nan 8.150 nan 0.000 0.443 51 N N -0.851 117.825 118.700 -0.041 0.000 2.142 51 N HA -0.190 4.550 4.740 0.000 0.000 0.186 51 N C 2.034 177.471 175.510 -0.123 0.000 1.023 51 N CA 1.310 54.322 53.050 -0.064 0.000 0.852 51 N CB -0.169 38.296 38.487 -0.036 0.000 0.998 51 N HN 0.700 nan 8.380 nan 0.000 0.424 52 Q N 0.698 120.421 119.800 -0.128 0.000 2.061 52 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 52 Q C 2.032 177.867 176.000 -0.275 0.000 0.984 52 Q CA 1.651 57.361 55.803 -0.154 0.000 0.846 52 Q CB -0.106 28.566 28.738 -0.110 0.000 0.902 52 Q HN 0.411 nan 8.270 nan 0.000 0.421 53 A N 0.781 123.354 122.820 -0.412 0.000 1.902 53 A HA -0.136 4.184 4.320 0.000 0.000 0.217 53 A C 2.311 179.478 177.584 -0.694 0.000 1.181 53 A CA 1.764 53.359 52.037 -0.737 0.000 0.623 53 A CB -1.081 17.165 19.000 -1.256 0.000 0.818 53 A HN 0.578 nan 8.150 nan 0.000 0.443 54 A N -0.592 121.938 122.820 -0.484 0.000 1.883 54 A HA -0.059 4.261 4.320 0.000 0.000 0.217 54 A C 2.245 179.719 177.584 -0.183 0.000 1.186 54 A CA 2.001 53.897 52.037 -0.235 0.000 0.624 54 A CB -0.978 17.973 19.000 -0.082 0.000 0.822 54 A HN 0.431 nan 8.150 nan 0.000 0.444 55 V N -0.470 119.338 119.914 -0.176 0.000 2.358 55 V HA -0.196 3.924 4.120 0.000 0.000 0.246 55 V C 2.717 178.722 176.094 -0.148 0.000 1.047 55 V CA 2.357 64.583 62.300 -0.124 0.000 1.035 55 V CB -1.218 30.546 31.823 -0.098 0.000 0.658 55 V HN 0.608 nan 8.190 nan 0.000 0.452 56 T N 0.478 114.885 114.554 -0.246 0.000 2.720 56 T HA -0.157 4.193 4.350 0.000 0.000 0.268 56 T C 1.812 176.345 174.700 -0.278 0.000 1.037 56 T CA 1.830 63.766 62.100 -0.275 0.000 1.144 56 T CB -0.296 68.329 68.868 -0.405 0.000 0.864 56 T HN 0.356 nan 8.240 nan 0.000 0.444 57 I N 0.828 121.168 120.570 -0.384 0.000 2.179 57 I HA -0.181 3.989 4.170 0.000 0.000 0.242 57 I C 2.785 178.898 176.117 -0.006 0.000 1.088 57 I CA 1.043 62.226 61.300 -0.196 0.000 1.357 57 I CB -0.430 37.477 38.000 -0.155 0.000 1.051 57 I HN 0.226 nan 8.210 nan 0.000 0.409 58 S N 0.785 116.493 115.700 0.013 0.000 2.359 58 S HA -0.225 4.245 4.470 0.000 0.000 0.224 58 S C 2.062 176.791 174.600 0.215 0.000 1.035 58 S CA 1.562 59.852 58.200 0.149 0.000 1.018 58 S CB -0.130 63.134 63.200 0.106 0.000 0.876 58 S HN 0.308 nan 8.310 nan 0.000 0.448 59 K N 0.450 120.904 120.400 0.091 0.000 2.044 59 K HA -0.079 4.241 4.320 0.000 0.000 0.210 59 K C 2.135 178.812 176.600 0.128 0.000 1.049 59 K CA 1.654 57.997 56.287 0.094 0.000 0.927 59 K CB -0.404 32.115 32.500 0.031 0.000 0.713 59 K HN 0.377 nan 8.250 nan 0.000 0.443 60 L N 0.459 121.751 121.223 0.114 0.000 2.056 60 L HA -0.171 4.169 4.340 0.000 0.000 0.207 60 L C 2.459 179.424 176.870 0.159 0.000 1.078 60 L CA 1.269 56.212 54.840 0.170 0.000 0.749 60 L CB -0.274 41.924 42.059 0.231 0.000 0.901 60 L HN 0.139 nan 8.230 nan 0.000 0.433 61 R N -1.180 119.386 120.500 0.110 0.000 2.148 61 R HA -0.093 4.247 4.340 0.000 0.000 0.227 61 R C 1.555 177.756 176.300 -0.164 0.000 1.103 61 R CA 0.732 56.826 56.100 -0.010 0.000 0.983 61 R CB -0.183 30.076 30.300 -0.068 0.000 0.874 61 R HN 0.479 nan 8.270 nan 0.000 0.451 62 H N -1.353 117.755 119.070 0.063 0.000 2.529 62 H HA 0.230 4.786 4.556 0.000 0.000 0.277 62 H C 0.393 175.746 175.328 0.043 0.000 1.004 62 H CA 0.239 56.314 56.048 0.045 0.000 1.167 62 H CB 0.881 30.661 29.762 0.031 0.000 1.445 62 H HN -0.014 nan 8.280 nan 0.000 0.554 63 S N 1.249 117.020 115.700 0.117 0.000 2.651 63 S HA -0.001 4.469 4.470 0.000 0.000 0.246 63 S C 0.348 174.985 174.600 0.060 0.000 1.039 63 S CA -0.394 57.861 58.200 0.092 0.000 1.013 63 S CB -0.209 63.052 63.200 0.101 0.000 0.861 63 S HN 0.459 nan 8.310 nan 0.000 0.485 64 N N 2.911 121.637 118.700 0.043 0.000 2.671 64 N HA -0.101 4.640 4.740 0.000 0.000 0.261 64 N C -2.473 173.041 175.510 0.006 0.000 1.053 64 N CA 0.331 53.391 53.050 0.017 0.000 0.732 64 N CB -0.566 37.926 38.487 0.008 0.000 0.887 64 N HN 0.278 nan 8.380 nan 0.000 0.546 65 P HA 0.344 nan 4.420 nan 0.000 0.274 65 P C -2.458 174.786 177.300 -0.092 0.000 1.256 65 P CA -0.931 62.187 63.100 0.029 0.000 0.795 65 P CB -0.160 31.658 31.700 0.197 0.000 1.038 66 P HA 0.034 nan 4.420 nan 0.000 0.266 66 P C 0.728 177.925 177.300 -0.171 0.000 1.195 66 P CA 0.124 63.006 63.100 -0.363 0.000 0.768 66 P CB 0.117 31.329 31.700 -0.813 0.000 0.838 67 A N 3.487 126.241 122.820 -0.110 0.000 1.940 67 A HA -0.157 4.163 4.320 0.000 0.000 0.219 67 A C 2.075 179.662 177.584 0.004 0.000 1.176 67 A CA 1.988 54.004 52.037 -0.036 0.000 0.631 67 A CB -1.459 17.518 19.000 -0.037 0.000 0.814 67 A HN 0.571 nan 8.150 nan 0.000 0.446 68 A N -2.112 120.699 122.820 -0.016 0.000 2.121 68 A HA -0.057 4.263 4.320 0.000 0.000 0.218 68 A C 1.517 179.263 177.584 0.269 0.000 1.154 68 A CA 1.004 53.087 52.037 0.077 0.000 0.679 68 A CB -0.623 18.416 19.000 0.065 0.000 0.795 68 A HN 0.725 nan 8.150 nan 0.000 0.458 69 W N 0.226 121.548 121.300 0.036 0.000 3.290 69 W HA 0.227 4.887 4.660 -0.000 0.000 0.287 69 W C 1.773 178.304 176.519 0.020 0.000 1.288 69 W CA -0.482 56.902 57.345 0.064 0.000 1.725 69 W CB -0.295 29.290 29.460 0.208 0.000 1.103 69 W HN 0.416 nan 8.180 nan 0.000 0.670 70 K N 0.515 121.028 120.400 0.189 0.000 2.002 70 K HA -0.130 4.190 4.320 0.000 0.000 0.209 70 K C 2.266 178.880 176.600 0.023 0.000 1.048 70 K CA 2.032 58.374 56.287 0.092 0.000 0.930 70 K CB -0.650 31.873 32.500 0.039 0.000 0.714 70 K HN 0.128 nan 8.250 nan 0.000 0.438 71 G N 1.232 110.009 108.800 -0.039 0.000 2.433 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 71 G C -1.044 173.704 174.900 -0.254 0.000 1.186 71 G CA 0.694 45.709 45.100 -0.142 0.000 0.779 71 G HN 0.339 nan 8.290 nan 0.000 0.543 72 P HA -0.103 nan 4.420 nan 0.000 0.216 72 P C 2.023 179.260 177.300 -0.105 0.000 1.157 72 P CA 0.929 63.747 63.100 -0.469 0.000 0.880 72 P CB -0.135 31.084 31.700 -0.803 0.000 0.791 73 L N -1.070 120.198 121.223 0.074 0.000 2.156 73 L HA -0.110 4.230 4.340 0.000 0.000 0.208 73 L C 2.558 179.526 176.870 0.163 0.000 1.095 73 L CA 1.316 56.294 54.840 0.230 0.000 0.770 73 L CB -0.606 41.617 42.059 0.274 0.000 0.914 73 L HN -0.058 nan 8.230 nan 0.000 0.439 74 K N 0.671 121.113 120.400 0.070 0.000 2.057 74 K HA -0.162 4.158 4.320 0.000 0.000 0.206 74 K C 1.722 178.376 176.600 0.090 0.000 1.050 74 K CA 1.754 58.077 56.287 0.060 0.000 0.935 74 K CB 0.011 32.510 32.500 -0.002 0.000 0.715 74 K HN 0.360 nan 8.250 nan 0.000 0.439 75 N N -0.423 118.278 118.700 0.001 0.000 2.216 75 N HA -0.109 4.631 4.740 0.000 0.000 0.183 75 N C 1.767 177.488 175.510 0.351 0.000 1.017 75 N CA 1.013 54.100 53.050 0.062 0.000 0.861 75 N CB -0.024 38.268 38.487 -0.325 0.000 0.986 75 N HN 0.189 nan 8.380 nan 0.000 0.428 76 c N 0.811 119.654 118.600 0.405 0.000 2.413 76 c HA -0.067 4.503 4.570 0.000 0.000 0.276 76 c C 2.964 177.322 174.090 0.446 0.000 1.248 76 c CA 0.804 57.447 56.329 0.522 0.000 1.742 76 c CB -1.208 41.702 42.510 0.666 0.000 2.017 76 c HN 0.505 nan 8.230 nan 0.000 0.481 77 A N -0.230 122.790 122.820 0.333 0.000 1.908 77 A HA -0.228 4.093 4.320 0.000 0.000 0.218 77 A C 1.955 179.697 177.584 0.264 0.000 1.181 77 A CA 1.904 54.097 52.037 0.260 0.000 0.627 77 A CB -0.861 18.253 19.000 0.191 0.000 0.818 77 A HN 0.573 nan 8.150 nan 0.000 0.445 78 F N 0.554 120.580 119.950 0.128 0.000 2.113 78 F HA -0.111 4.416 4.527 0.000 0.000 0.297 78 F C 2.702 178.546 175.800 0.075 0.000 1.103 78 F CA 1.677 59.729 58.000 0.088 0.000 1.248 78 F CB -0.502 38.537 39.000 0.065 0.000 0.999 78 F HN 0.222 nan 8.300 nan 0.000 0.475 79 S N -0.610 115.194 115.700 0.173 0.000 2.359 79 S HA -0.285 4.185 4.470 0.000 0.000 0.223 79 S C 2.020 176.473 174.600 -0.245 0.000 1.039 79 S CA 1.989 60.161 58.200 -0.047 0.000 1.042 79 S CB -0.732 62.453 63.200 -0.024 0.000 0.915 79 S HN 0.531 nan 8.310 nan 0.000 0.439 80 Y N 1.341 121.654 120.300 0.022 0.000 2.314 80 Y HA 0.097 4.647 4.550 0.001 0.000 0.293 80 Y C 2.385 178.249 175.900 -0.059 0.000 1.129 80 Y CA 1.281 59.377 58.100 -0.008 0.000 1.201 80 Y CB -0.226 38.241 38.460 0.011 0.000 0.999 80 Y HN 0.235 nan 8.280 nan 0.000 0.541 81 K N 0.023 120.429 120.400 0.010 0.000 2.097 81 K HA -0.141 4.179 4.320 0.000 0.000 0.206 81 K C 1.911 178.410 176.600 -0.167 0.000 1.049 81 K CA 1.351 57.596 56.287 -0.070 0.000 0.933 81 K CB -0.253 32.187 32.500 -0.099 0.000 0.717 81 K HN 0.118 nan 8.250 nan 0.000 0.442 82 V N 1.739 121.466 119.914 -0.311 0.000 2.295 82 V HA -0.284 3.836 4.120 0.000 0.000 0.246 82 V C 2.283 178.287 176.094 -0.149 0.000 1.049 82 V CA 1.869 63.995 62.300 -0.290 0.000 1.024 82 V CB -0.336 31.268 31.823 -0.365 0.000 0.648 82 V HN 0.332 nan 8.190 nan 0.000 0.447 83 I N -0.496 119.997 120.570 -0.128 0.000 2.127 83 I HA -0.298 3.872 4.170 0.000 0.000 0.241 83 I C 2.294 178.399 176.117 -0.019 0.000 1.075 83 I CA 1.836 63.097 61.300 -0.065 0.000 1.334 83 I CB -0.331 37.636 38.000 -0.056 0.000 1.040 83 I HN 0.262 nan 8.210 nan 0.000 0.405 84 L N -0.139 121.084 121.223 0.000 0.000 2.179 84 L HA -0.111 4.229 4.340 0.000 0.000 0.208 84 L C 2.574 179.437 176.870 -0.011 0.000 1.096 84 L CA 1.641 56.488 54.840 0.012 0.000 0.779 84 L CB -0.604 41.474 42.059 0.033 0.000 0.922 84 L HN 0.419 nan 8.230 nan 0.000 0.443 85 T N -4.584 109.950 114.554 -0.033 0.000 3.037 85 T HA 0.314 4.664 4.350 0.000 0.000 0.251 85 T C 1.247 175.922 174.700 -0.041 0.000 1.079 85 T CA 0.506 62.585 62.100 -0.035 0.000 1.067 85 T CB 0.618 69.460 68.868 -0.043 0.000 0.948 85 T HN 0.214 nan 8.240 nan 0.000 0.496 86 A N 1.296 124.086 122.820 -0.050 0.000 1.948 86 A HA 0.507 4.827 4.320 0.000 0.000 0.197 86 A C 2.328 179.891 177.584 -0.035 0.000 1.911 86 A CA 0.637 52.645 52.037 -0.049 0.000 1.011 86 A CB -0.497 18.464 19.000 -0.065 0.000 1.119 86 A HN 0.320 nan 8.150 nan 0.000 0.621 87 S N 0.882 116.560 115.700 -0.036 0.000 2.359 87 S HA -0.147 4.323 4.470 0.000 0.000 0.223 87 S C 1.867 176.465 174.600 -0.003 0.000 1.039 87 S CA 1.902 60.092 58.200 -0.017 0.000 1.042 87 S CB -0.575 62.611 63.200 -0.025 0.000 0.915 87 S HN 0.419 nan 8.310 nan 0.000 0.439 88 L N 0.973 122.194 121.223 -0.003 0.000 2.095 88 L HA 0.020 4.361 4.340 0.000 0.000 0.204 88 L C -0.891 175.982 176.870 0.005 0.000 1.080 88 L CA 0.792 55.636 54.840 0.006 0.000 0.759 88 L CB -1.782 40.284 42.059 0.011 0.000 0.914 88 L HN 0.200 nan 8.230 nan 0.000 0.439 89 P HA -0.207 nan 4.420 nan 0.000 0.216 89 P C 1.405 178.703 177.300 -0.003 0.000 1.150 89 P CA 1.302 64.400 63.100 -0.005 0.000 0.837 89 P CB 0.068 31.761 31.700 -0.012 0.000 0.786 90 E N -0.021 120.176 120.200 -0.006 0.000 2.031 90 E HA -0.221 4.129 4.350 0.000 0.000 0.193 90 E C 1.935 178.557 176.600 0.037 0.000 0.994 90 E CA 1.398 57.797 56.400 -0.001 0.000 0.800 90 E CB -0.562 29.133 29.700 -0.008 0.000 0.752 90 E HN 0.061 nan 8.360 nan 0.000 0.447 91 A N 1.224 124.067 122.820 0.040 0.000 1.883 91 A HA -0.181 4.139 4.320 0.000 0.000 0.217 91 A C 2.211 179.818 177.584 0.038 0.000 1.186 91 A CA 1.560 53.626 52.037 0.048 0.000 0.624 91 A CB -0.690 18.330 19.000 0.033 0.000 0.822 91 A HN 0.365 nan 8.150 nan 0.000 0.444 92 I N -0.845 119.740 120.570 0.024 0.000 2.179 92 I HA -0.260 3.911 4.170 0.000 0.000 0.242 92 I C 2.598 178.729 176.117 0.023 0.000 1.088 92 I CA 1.887 63.199 61.300 0.019 0.000 1.357 92 I CB -0.374 37.633 38.000 0.011 0.000 1.051 92 I HN 0.550 nan 8.210 nan 0.000 0.409 93 E N 1.253 121.466 120.200 0.023 0.000 2.077 93 E HA -0.229 4.122 4.350 0.000 0.000 0.193 93 E C 2.243 178.870 176.600 0.046 0.000 0.989 93 E CA 1.365 57.779 56.400 0.024 0.000 0.800 93 E CB -0.026 29.679 29.700 0.008 0.000 0.746 93 E HN 0.465 nan 8.360 nan 0.000 0.452 94 A N 0.808 123.672 122.820 0.074 0.000 1.898 94 A HA -0.117 4.203 4.320 0.000 0.000 0.216 94 A C 2.192 179.823 177.584 0.078 0.000 1.181 94 A CA 1.062 53.173 52.037 0.123 0.000 0.620 94 A CB -0.640 18.486 19.000 0.209 0.000 0.819 94 A HN 0.316 nan 8.150 nan 0.000 0.442 95 L N -0.674 120.581 121.223 0.053 0.000 2.083 95 L HA -0.158 4.182 4.340 0.000 0.000 0.209 95 L C 2.753 179.638 176.870 0.026 0.000 1.083 95 L CA 1.752 56.611 54.840 0.032 0.000 0.752 95 L CB -0.660 41.412 42.059 0.023 0.000 0.899 95 L HN 0.362 nan 8.230 nan 0.000 0.433 96 T N -0.345 114.225 114.554 0.026 0.000 2.809 96 T HA -0.110 4.240 4.350 0.000 0.000 0.260 96 T C 1.361 176.074 174.700 0.021 0.000 1.039 96 T CA 1.455 63.567 62.100 0.019 0.000 1.141 96 T CB 0.028 68.905 68.868 0.016 0.000 0.869 96 T HN 0.431 nan 8.240 nan 0.000 0.437 97 K N -0.027 120.390 120.400 0.029 0.000 2.562 97 K HA 0.518 4.839 4.320 0.000 0.000 0.201 97 K C 0.682 177.308 176.600 0.043 0.000 1.131 97 K CA -0.445 55.860 56.287 0.029 0.000 1.059 97 K CB 1.231 33.744 32.500 0.022 0.000 0.913 97 K HN 0.280 nan 8.250 nan 0.000 0.563 98 G N 0.700 109.535 108.800 0.059 0.000 3.039 98 G HA2 0.132 4.093 3.960 0.000 0.000 0.202 98 G HA3 0.132 4.093 3.960 0.000 0.000 0.202 98 G C -1.682 173.267 174.900 0.081 0.000 1.151 98 G CA -0.287 44.867 45.100 0.090 0.000 0.836 98 G HN 0.089 nan 8.290 nan 0.000 0.598 99 D N 0.859 121.334 120.400 0.125 0.000 2.317 99 D HA 0.413 5.053 4.640 0.000 0.000 0.234 99 D C -1.242 175.021 176.300 -0.061 0.000 1.112 99 D CA -2.260 51.729 54.000 -0.018 0.000 0.840 99 D CB 2.019 42.738 40.800 -0.135 0.000 1.078 99 D HN -0.044 nan 8.370 nan 0.000 0.486 100 P HA -0.157 nan 4.420 nan 0.000 0.225 100 P C 1.253 178.491 177.300 -0.104 0.000 1.148 100 P CA 0.469 63.539 63.100 -0.050 0.000 0.779 100 P CB 0.303 31.979 31.700 -0.041 0.000 0.780 101 K N 0.263 120.522 120.400 -0.236 0.000 2.089 101 K HA -0.177 4.143 4.320 0.000 0.000 0.210 101 K C 1.694 178.154 176.600 -0.233 0.000 1.048 101 K CA 1.509 57.619 56.287 -0.295 0.000 0.926 101 K CB -0.700 31.524 32.500 -0.459 0.000 0.714 101 K HN 0.073 nan 8.250 nan 0.000 0.448 102 F N 0.669 120.617 119.950 -0.004 0.000 2.234 102 F HA -0.013 4.514 4.527 0.000 0.000 0.299 102 F C 2.525 178.322 175.800 -0.006 0.000 1.087 102 F CA 0.819 58.816 58.000 -0.004 0.000 1.340 102 F CB -0.970 38.028 39.000 -0.004 0.000 1.031 102 F HN 0.092 nan 8.300 nan 0.000 0.500 103 A N -0.199 122.700 122.820 0.131 0.000 1.930 103 A HA -0.180 4.140 4.320 0.000 0.000 0.217 103 A C 2.132 179.740 177.584 0.041 0.000 1.175 103 A CA 1.647 53.728 52.037 0.073 0.000 0.627 103 A CB -0.692 18.335 19.000 0.045 0.000 0.815 103 A HN 0.284 nan 8.150 nan 0.000 0.443 104 E N 0.847 121.057 120.200 0.017 0.000 2.085 104 E HA -0.207 4.143 4.350 0.000 0.000 0.194 104 E C 1.339 177.951 176.600 0.020 0.000 0.994 104 E CA 1.822 58.224 56.400 0.003 0.000 0.801 104 E CB -0.303 29.384 29.700 -0.021 0.000 0.743 104 E HN 0.543 nan 8.360 nan 0.000 0.453 105 D N -0.632 119.796 120.400 0.045 0.000 2.123 105 D HA -0.121 4.519 4.640 0.000 0.000 0.196 105 D C 1.866 178.196 176.300 0.050 0.000 0.992 105 D CA 1.521 55.559 54.000 0.063 0.000 0.833 105 D CB -0.861 40.014 40.800 0.126 0.000 0.954 105 D HN 0.392 nan 8.370 nan 0.000 0.455 106 G N 0.625 109.458 108.800 0.056 0.000 2.440 106 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 106 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 106 G C 1.526 176.435 174.900 0.015 0.000 1.154 106 G CA 0.690 45.809 45.100 0.033 0.000 0.767 106 G HN 0.143 nan 8.290 nan 0.000 0.552 107 M N 0.312 119.920 119.600 0.013 0.000 2.200 107 M HA 0.042 4.522 4.480 0.000 0.000 0.265 107 M C 2.730 179.027 176.300 -0.004 0.000 1.066 107 M CA 0.634 55.935 55.300 0.000 0.000 1.127 107 M CB -0.860 31.736 32.600 -0.006 0.000 1.379 107 M HN 0.112 nan 8.290 nan 0.000 0.420 108 V N 0.576 120.492 119.914 0.003 0.000 2.343 108 V HA -0.170 3.950 4.120 0.000 0.000 0.247 108 V C 2.697 178.797 176.094 0.010 0.000 1.051 108 V CA 2.108 64.412 62.300 0.006 0.000 1.036 108 V CB -1.643 30.187 31.823 0.011 0.000 0.654 108 V HN 0.545 nan 8.190 nan 0.000 0.451 109 G N 0.427 109.232 108.800 0.007 0.000 2.459 109 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 109 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 109 G C 1.878 176.766 174.900 -0.020 0.000 1.183 109 G CA 1.460 46.557 45.100 -0.004 0.000 0.776 109 G HN 0.641 nan 8.290 nan 0.000 0.552 110 S N 0.247 115.935 115.700 -0.020 0.000 2.383 110 S HA -0.101 4.370 4.470 0.000 0.000 0.227 110 S C 2.399 176.998 174.600 -0.002 0.000 1.026 110 S CA 1.682 59.864 58.200 -0.031 0.000 0.981 110 S CB -0.481 62.713 63.200 -0.011 0.000 0.818 110 S HN 0.338 nan 8.310 nan 0.000 0.472 111 S N 1.860 117.574 115.700 0.024 0.000 2.356 111 S HA 0.015 4.485 4.470 0.000 0.000 0.223 111 S C 2.054 176.763 174.600 0.181 0.000 1.032 111 S CA 1.459 59.717 58.200 0.097 0.000 1.005 111 S CB -1.254 61.951 63.200 0.009 0.000 0.867 111 S HN 0.721 nan 8.310 nan 0.000 0.449 112 G N 0.611 109.456 108.800 0.074 0.000 2.408 112 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 112 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 112 G C 1.159 176.040 174.900 -0.032 0.000 1.150 112 G CA 0.982 46.099 45.100 0.029 0.000 0.776 112 G HN 0.509 nan 8.290 nan 0.000 0.542 113 D N 0.930 121.295 120.400 -0.059 0.000 2.149 113 D HA 0.043 4.683 4.640 0.000 0.000 0.201 113 D C 2.775 178.955 176.300 -0.201 0.000 0.972 113 D CA 1.075 54.995 54.000 -0.133 0.000 0.835 113 D CB -0.342 40.350 40.800 -0.180 0.000 0.966 113 D HN 0.291 nan 8.370 nan 0.000 0.476 114 A N 0.550 123.278 122.820 -0.153 0.000 1.930 114 A HA -0.207 4.113 4.320 0.000 0.000 0.217 114 A C 2.157 179.704 177.584 -0.061 0.000 1.175 114 A CA 1.652 53.647 52.037 -0.070 0.000 0.627 114 A CB -0.583 18.471 19.000 0.089 0.000 0.815 114 A HN 0.169 nan 8.150 nan 0.000 0.443 115 Q N -0.378 119.355 119.800 -0.113 0.000 2.079 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 115 Q C 1.946 177.807 176.000 -0.231 0.000 0.974 115 Q CA 1.987 57.656 55.803 -0.224 0.000 0.840 115 Q CB -0.204 28.370 28.738 -0.274 0.000 0.898 115 Q HN 0.644 nan 8.270 nan 0.000 0.430 116 E N -0.509 119.548 120.200 -0.238 0.000 2.058 116 E HA -0.216 4.134 4.350 0.000 0.000 0.194 116 E C 2.009 178.154 176.600 -0.758 0.000 0.997 116 E CA 1.499 57.663 56.400 -0.394 0.000 0.801 116 E CB -0.750 28.793 29.700 -0.262 0.000 0.746 116 E HN 0.538 nan 8.360 nan 0.000 0.450 117 c N 0.530 118.865 118.600 -0.440 0.000 2.432 117 c HA -0.112 4.458 4.570 0.000 0.000 0.277 117 c C 2.615 176.632 174.090 -0.122 0.000 1.249 117 c CA 1.515 57.704 56.329 -0.233 0.000 1.725 117 c CB -1.035 41.603 42.510 0.215 0.000 2.028 117 c HN 0.585 nan 8.230 nan 0.000 0.477 118 E N 0.963 121.101 120.200 -0.103 0.000 2.077 118 E HA -0.196 4.155 4.350 0.000 0.000 0.193 118 E C 1.970 178.545 176.600 -0.041 0.000 0.989 118 E CA 1.906 58.271 56.400 -0.058 0.000 0.800 118 E CB -0.459 29.177 29.700 -0.106 0.000 0.746 118 E HN 0.769 nan 8.360 nan 0.000 0.452 119 E N -1.146 118.945 120.200 -0.182 0.000 2.418 119 E HA -0.138 4.212 4.350 0.000 0.000 0.197 119 E C 1.310 177.854 176.600 -0.093 0.000 1.026 119 E CA 0.327 56.643 56.400 -0.141 0.000 0.862 119 E CB -0.126 29.471 29.700 -0.172 0.000 0.799 119 E HN 0.402 nan 8.360 nan 0.000 0.518 120 Y N -0.724 119.505 120.300 -0.117 0.000 2.333 120 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 120 Y C 1.310 176.938 175.900 -0.453 0.000 1.144 120 Y CA 0.613 58.526 58.100 -0.312 0.000 1.228 120 Y CB -0.344 37.831 38.460 -0.475 0.000 0.985 120 Y HN 0.075 nan 8.280 nan 0.000 0.542 121 F N 0.368 120.318 119.950 -0.001 0.000 2.692 121 F HA 0.163 4.690 4.527 0.001 0.000 0.303 121 F C 1.151 176.935 175.800 -0.027 0.000 1.114 121 F CA -0.587 57.373 58.000 -0.066 0.000 1.361 121 F CB -0.338 38.530 39.000 -0.219 0.000 1.063 121 F HN -0.255 nan 8.300 nan 0.000 0.550 122 K N 0.493 120.946 120.400 0.089 0.000 2.485 122 K HA 0.255 4.575 4.320 0.000 0.000 0.277 122 K C 1.415 178.055 176.600 0.068 0.000 0.990 122 K CA 1.096 57.418 56.287 0.059 0.000 0.994 122 K CB 0.230 32.745 32.500 0.024 0.000 0.906 122 K HN 0.399 nan 8.250 nan 0.000 0.488 123 G N 1.646 110.482 108.800 0.060 0.000 2.234 123 G HA2 -0.318 3.643 3.960 0.000 0.000 0.260 123 G HA3 -0.318 3.643 3.960 0.000 0.000 0.260 123 G C -0.010 174.943 174.900 0.089 0.000 0.987 123 G CA 0.616 45.753 45.100 0.063 0.000 0.625 123 G HN 1.072 nan 8.290 nan 0.000 0.532 124 S N -1.165 114.611 115.700 0.127 0.000 2.806 124 S HA 0.721 5.191 4.470 0.000 0.000 0.306 124 S C -0.247 174.448 174.600 0.157 0.000 1.167 124 S CA 0.190 58.493 58.200 0.171 0.000 0.847 124 S CB 1.927 65.287 63.200 0.266 0.000 1.216 124 S HN 0.932 nan 8.310 nan 0.000 0.532 125 K N 0.675 121.183 120.400 0.180 0.000 2.412 125 K HA 0.313 4.634 4.320 0.000 0.000 0.281 125 K C -0.355 176.209 176.600 -0.061 0.000 1.027 125 K CA -0.040 56.301 56.287 0.089 0.000 0.989 125 K CB 0.591 33.178 32.500 0.145 0.000 0.935 125 K HN 0.567 nan 8.250 nan 0.000 0.475 126 S N 5.452 120.987 115.700 -0.275 0.000 2.410 126 S HA 0.298 4.768 4.470 0.000 0.000 0.304 126 S C -1.536 172.580 174.600 -0.807 0.000 1.095 126 S CA -1.792 55.931 58.200 -0.795 0.000 1.089 126 S CB 1.012 63.888 63.200 -0.540 0.000 0.968 126 S HN 0.658 nan 8.310 nan 0.000 0.480 127 P HA 0.046 nan 4.420 nan 0.000 0.226 127 P C 0.128 177.287 177.300 -0.235 0.000 1.153 127 P CA 0.752 63.554 63.100 -0.497 0.000 0.777 127 P CB -0.228 31.210 31.700 -0.437 0.000 0.794 128 F N -2.757 116.982 119.950 -0.352 0.000 2.688 128 F HA 0.577 5.104 4.527 0.000 0.000 0.376 128 F C 1.409 177.113 175.800 -0.160 0.000 1.428 128 F CA -0.916 56.963 58.000 -0.202 0.000 1.156 128 F CB -0.839 38.056 39.000 -0.174 0.000 1.141 128 F HN -0.334 nan 8.300 nan 0.000 0.521 129 S N 1.404 116.948 115.700 -0.260 0.000 2.359 129 S HA -0.178 4.292 4.470 0.000 0.000 0.224 129 S C 2.347 176.912 174.600 -0.059 0.000 1.035 129 S CA 1.915 59.990 58.200 -0.208 0.000 1.018 129 S CB -0.313 62.778 63.200 -0.181 0.000 0.876 129 S HN 0.673 nan 8.310 nan 0.000 0.448 130 A N 1.055 123.864 122.820 -0.019 0.000 1.933 130 A HA 0.010 4.330 4.320 0.000 0.000 0.218 130 A C 2.121 179.736 177.584 0.051 0.000 1.175 130 A CA 1.531 53.577 52.037 0.015 0.000 0.628 130 A CB -0.779 18.229 19.000 0.013 0.000 0.814 130 A HN 0.539 nan 8.150 nan 0.000 0.444 131 L N 0.467 121.739 121.223 0.082 0.000 2.056 131 L HA -0.122 4.218 4.340 0.000 0.000 0.207 131 L C 1.894 178.864 176.870 0.166 0.000 1.078 131 L CA 1.928 56.834 54.840 0.109 0.000 0.749 131 L CB -0.949 41.181 42.059 0.118 0.000 0.901 131 L HN 0.338 nan 8.230 nan 0.000 0.433 132 N N -0.191 118.635 118.700 0.210 0.000 2.120 132 N HA -0.153 4.588 4.740 0.000 0.000 0.188 132 N C 1.953 177.563 175.510 0.167 0.000 1.024 132 N CA 1.783 54.980 53.050 0.244 0.000 0.852 132 N CB -0.240 38.334 38.487 0.145 0.000 1.003 132 N HN 0.395 nan 8.380 nan 0.000 0.424 133 I N 1.186 121.817 120.570 0.102 0.000 2.226 133 I HA -0.235 3.935 4.170 0.000 0.000 0.245 133 I C 2.357 178.555 176.117 0.136 0.000 1.100 133 I CA 0.974 62.338 61.300 0.107 0.000 1.374 133 I CB -0.302 37.731 38.000 0.056 0.000 1.057 133 I HN 0.051 nan 8.210 nan 0.000 0.413 134 A N 0.458 123.341 122.820 0.104 0.000 1.883 134 A HA -0.171 4.149 4.320 0.000 0.000 0.217 134 A C 2.438 180.081 177.584 0.098 0.000 1.186 134 A CA 1.974 54.062 52.037 0.083 0.000 0.624 134 A CB -1.033 18.005 19.000 0.063 0.000 0.822 134 A HN 0.241 nan 8.150 nan 0.000 0.444 135 V N -0.488 119.512 119.914 0.143 0.000 2.343 135 V HA -0.274 3.846 4.120 0.000 0.000 0.247 135 V C 2.478 178.654 176.094 0.136 0.000 1.051 135 V CA 2.534 64.928 62.300 0.157 0.000 1.036 135 V CB -1.018 30.964 31.823 0.265 0.000 0.654 135 V HN 0.860 nan 8.190 nan 0.000 0.451 136 H N 0.610 119.715 119.070 0.058 0.000 2.321 136 H HA -0.148 4.408 4.556 0.000 0.000 0.300 136 H C 2.283 177.623 175.328 0.021 0.000 1.087 136 H CA 2.293 58.357 56.048 0.027 0.000 1.319 136 H CB 0.005 29.779 29.762 0.019 0.000 1.379 136 H HN 0.509 nan 8.280 nan 0.000 0.501 137 E N -0.075 120.104 120.200 -0.035 0.000 2.072 137 E HA -0.119 4.231 4.350 0.000 0.000 0.191 137 E C 2.409 178.962 176.600 -0.078 0.000 0.985 137 E CA 1.084 57.429 56.400 -0.092 0.000 0.801 137 E CB -0.008 29.697 29.700 0.009 0.000 0.750 137 E HN 0.458 nan 8.360 nan 0.000 0.452 138 L N 0.750 121.956 121.223 -0.028 0.000 2.083 138 L HA -0.174 4.166 4.340 0.000 0.000 0.209 138 L C 2.527 179.376 176.870 -0.035 0.000 1.083 138 L CA 0.797 55.624 54.840 -0.020 0.000 0.752 138 L CB -0.262 41.800 42.059 0.005 0.000 0.899 138 L HN 0.053 nan 8.230 nan 0.000 0.433 139 S N -0.275 115.398 115.700 -0.045 0.000 2.370 139 S HA -0.197 4.273 4.470 0.000 0.000 0.226 139 S C 1.517 176.066 174.600 -0.085 0.000 1.033 139 S CA 1.501 59.670 58.200 -0.053 0.000 1.011 139 S CB -0.309 62.866 63.200 -0.042 0.000 0.852 139 S HN 0.444 nan 8.310 nan 0.000 0.457 140 D N 0.907 121.215 120.400 -0.153 0.000 2.178 140 D HA -0.031 4.609 4.640 0.000 0.000 0.202 140 D C 1.974 178.229 176.300 -0.076 0.000 0.974 140 D CA 0.525 54.440 54.000 -0.141 0.000 0.841 140 D CB -0.444 40.221 40.800 -0.226 0.000 0.953 140 D HN 0.186 nan 8.370 nan 0.000 0.478 141 V N 0.770 120.647 119.914 -0.062 0.000 2.307 141 V HA -0.143 3.977 4.120 0.000 0.000 0.245 141 V C 2.524 178.603 176.094 -0.024 0.000 1.045 141 V CA 2.053 64.334 62.300 -0.031 0.000 1.024 141 V CB -0.939 30.870 31.823 -0.024 0.000 0.651 141 V HN 0.257 nan 8.190 nan 0.000 0.449 142 G N -0.121 108.664 108.800 -0.026 0.000 2.440 142 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 142 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 142 G C 1.668 176.559 174.900 -0.016 0.000 1.154 142 G CA 1.062 46.152 45.100 -0.017 0.000 0.767 142 G HN 0.496 nan 8.290 nan 0.000 0.552 143 R N 0.669 121.154 120.500 -0.024 0.000 2.091 143 R HA 0.047 4.387 4.340 0.000 0.000 0.238 143 R C 2.753 179.043 176.300 -0.017 0.000 1.136 143 R CA 1.736 57.824 56.100 -0.021 0.000 0.959 143 R CB -0.511 29.773 30.300 -0.028 0.000 0.856 143 R HN 0.244 nan 8.270 nan 0.000 0.437 144 A N 1.145 123.954 122.820 -0.018 0.000 1.902 144 A HA -0.110 4.210 4.320 0.000 0.000 0.217 144 A C 2.215 179.795 177.584 -0.006 0.000 1.181 144 A CA 1.530 53.560 52.037 -0.011 0.000 0.623 144 A CB -0.513 18.483 19.000 -0.007 0.000 0.818 144 A HN 0.410 nan 8.150 nan 0.000 0.443 145 I N -0.426 120.140 120.570 -0.006 0.000 2.179 145 I HA -0.210 3.960 4.170 0.000 0.000 0.242 145 I C 2.259 178.372 176.117 -0.006 0.000 1.088 145 I CA 1.184 62.482 61.300 -0.003 0.000 1.357 145 I CB -0.323 37.675 38.000 -0.004 0.000 1.051 145 I HN 0.146 nan 8.210 nan 0.000 0.409 146 V N 0.661 120.570 119.914 -0.008 0.000 2.515 146 V HA -0.236 3.884 4.120 0.000 0.000 0.250 146 V C 2.539 178.623 176.094 -0.016 0.000 1.058 146 V CA 1.535 63.829 62.300 -0.011 0.000 1.064 146 V CB -0.812 31.006 31.823 -0.009 0.000 0.675 146 V HN 0.391 nan 8.190 nan 0.000 0.461 147 R N 0.711 121.201 120.500 -0.016 0.000 2.159 147 R HA -0.204 4.136 4.340 0.000 0.000 0.237 147 R C 1.930 178.221 176.300 -0.016 0.000 1.131 147 R CA 1.974 58.063 56.100 -0.018 0.000 0.982 147 R CB -0.357 29.934 30.300 -0.015 0.000 0.868 147 R HN 0.660 nan 8.270 nan 0.000 0.453 148 N N -0.316 118.377 118.700 -0.011 0.000 2.289 148 N HA -0.115 4.625 4.740 0.000 0.000 0.184 148 N C 0.995 176.497 175.510 -0.013 0.000 1.016 148 N CA 0.971 54.016 53.050 -0.009 0.000 0.872 148 N CB 0.070 38.554 38.487 -0.004 0.000 0.973 148 N HN 0.239 nan 8.380 nan 0.000 0.433 149 L N -0.260 120.954 121.223 -0.016 0.000 2.567 149 L HA 0.169 4.509 4.340 0.000 0.000 0.225 149 L C -0.013 176.840 176.870 -0.029 0.000 1.119 149 L CA -0.128 54.701 54.840 -0.019 0.000 0.871 149 L CB 0.058 42.106 42.059 -0.018 0.000 1.036 149 L HN 0.098 nan 8.230 nan 0.000 0.459 150 L N 0.000 121.204 121.223 -0.032 0.000 2.949 150 L HA 0.000 4.340 4.340 0.000 0.000 0.249 150 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 150 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502