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 2r1i_1_B DATA FIRST_RESID 16 DATA SEQUENCE DDSASVEVPR RATPADAATV AQXLHDFNTE FGAPTPGTDE LASRLSHLLA DATA SEQUENCE GEDVVVLLAG EPPTGLAVLS FRPNVWYPGP VAILDELYVR PGRRGHRLGS DATA SEQUENCE ALLAASCGLV RSRGGALLEI NVDGEDTDAR RFYEARGFTN TEPNGTEPXL DATA SEQUENCE YYYREL 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.304 176.300 0.006 0.000 2.045 16 D CA 0.000 54.004 54.000 0.006 0.000 0.868 16 D CB 0.000 40.803 40.800 0.005 0.000 0.688 17 D N -0.341 120.063 120.400 0.007 0.000 2.829 17 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 17 D C 1.336 177.641 176.300 0.008 0.000 1.304 17 D CA 1.452 55.457 54.000 0.007 0.000 1.197 17 D CB 0.492 41.296 40.800 0.007 0.000 1.501 17 D HN 0.557 nan 8.370 nan 0.000 0.424 18 S N 0.963 116.668 115.700 0.009 0.000 2.573 18 S HA 0.513 4.983 4.470 -0.000 0.000 0.277 18 S C 0.552 175.159 174.600 0.011 0.000 1.346 18 S CA -0.181 58.025 58.200 0.010 0.000 1.034 18 S CB 1.181 64.388 63.200 0.011 0.000 0.879 18 S HN 0.394 nan 8.310 nan 0.000 0.528 19 A N 2.649 125.477 122.820 0.012 0.000 2.483 19 A HA 0.381 4.701 4.320 -0.000 0.000 0.238 19 A C 1.456 179.049 177.584 0.015 0.000 1.070 19 A CA -0.088 51.957 52.037 0.013 0.000 0.770 19 A CB -0.382 18.626 19.000 0.014 0.000 1.008 19 A HN 0.982 nan 8.150 nan 0.000 0.497 20 S N 0.172 115.881 115.700 0.015 0.000 2.370 20 S HA 0.025 4.495 4.470 -0.000 0.000 0.226 20 S C 0.945 175.557 174.600 0.020 0.000 1.033 20 S CA 1.841 60.051 58.200 0.017 0.000 1.011 20 S CB -0.722 62.488 63.200 0.016 0.000 0.852 20 S HN 1.461 nan 8.310 nan 0.000 0.457 21 V N -0.062 119.865 119.914 0.021 0.000 2.925 21 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 21 V C 0.244 176.352 176.094 0.024 0.000 1.104 21 V CA -1.050 61.265 62.300 0.025 0.000 0.954 21 V CB 1.431 33.270 31.823 0.027 0.000 1.022 21 V HN 0.201 nan 8.190 nan 0.000 0.427 22 E N 1.356 121.572 120.200 0.027 0.000 3.132 22 E HA -0.226 4.124 4.350 -0.000 0.000 0.362 22 E C 0.389 177.005 176.600 0.027 0.000 1.473 22 E CA 1.603 58.020 56.400 0.029 0.000 1.471 22 E CB -0.850 28.869 29.700 0.031 0.000 1.727 22 E HN 2.393 nan 8.360 nan 0.000 0.509 23 V N 1.742 121.672 119.914 0.027 0.000 4.079 23 V HA -0.169 3.951 4.120 -0.000 0.000 0.492 23 V C -2.297 173.814 176.094 0.029 0.000 0.683 23 V CA 0.912 63.228 62.300 0.027 0.000 1.948 23 V CB -0.304 31.532 31.823 0.023 0.000 2.331 23 V HN 0.356 nan 8.190 nan 0.000 0.505 24 P HA 0.333 nan 4.420 nan 0.000 0.269 24 P C -0.624 176.694 177.300 0.030 0.000 1.215 24 P CA -0.009 63.111 63.100 0.033 0.000 0.780 24 P CB 0.394 32.115 31.700 0.036 0.000 0.898 25 R N 0.898 121.415 120.500 0.029 0.000 2.778 25 R HA 0.607 4.947 4.340 -0.000 0.000 0.277 25 R C -0.397 175.918 176.300 0.025 0.000 0.977 25 R CA -1.182 54.933 56.100 0.025 0.000 0.950 25 R CB 1.548 31.862 30.300 0.022 0.000 1.165 25 R HN 0.255 nan 8.270 nan 0.000 0.474 26 R N 1.520 122.033 120.500 0.022 0.000 2.389 26 R HA 0.312 4.652 4.340 -0.000 0.000 0.295 26 R C -0.599 175.713 176.300 0.019 0.000 1.075 26 R CA -0.037 56.076 56.100 0.022 0.000 1.005 26 R CB 0.953 31.264 30.300 0.019 0.000 0.987 26 R HN 0.793 nan 8.270 nan 0.000 0.452 27 A N 3.441 126.274 122.820 0.021 0.000 2.440 27 A HA 0.244 4.563 4.320 -0.000 0.000 0.251 27 A C 0.253 177.845 177.584 0.014 0.000 1.089 27 A CA -0.094 51.955 52.037 0.019 0.000 0.779 27 A CB 0.428 19.440 19.000 0.021 0.000 1.022 27 A HN 0.874 nan 8.150 nan 0.000 0.492 28 T N -0.123 114.437 114.554 0.010 0.000 2.937 28 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 28 T C -2.114 172.587 174.700 0.002 0.000 1.012 28 T CA -1.749 60.353 62.100 0.004 0.000 0.997 28 T CB 1.177 70.046 68.868 0.002 0.000 1.136 28 T HN 0.226 nan 8.240 nan 0.000 0.551 29 P HA -0.045 nan 4.420 nan 0.000 0.217 29 P C 1.556 178.851 177.300 -0.009 0.000 1.148 29 P CA 1.516 64.609 63.100 -0.013 0.000 0.828 29 P CB -0.359 31.325 31.700 -0.026 0.000 0.783 30 A N -0.245 122.571 122.820 -0.006 0.000 2.076 30 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 30 A C 1.699 179.286 177.584 0.004 0.000 1.160 30 A CA 1.706 53.741 52.037 -0.002 0.000 0.653 30 A CB -1.070 17.930 19.000 -0.001 0.000 0.801 30 A HN 0.138 nan 8.150 nan 0.000 0.455 31 D N -0.292 120.113 120.400 0.008 0.000 2.328 31 D HA 0.279 4.919 4.640 -0.000 0.000 0.226 31 D C 1.877 178.189 176.300 0.020 0.000 1.066 31 D CA 0.754 54.764 54.000 0.016 0.000 0.861 31 D CB 0.071 40.883 40.800 0.020 0.000 0.912 31 D HN 0.438 nan 8.370 nan 0.000 0.521 32 A N 1.566 124.395 122.820 0.014 0.000 1.873 32 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 32 A C 2.381 179.980 177.584 0.025 0.000 1.193 32 A CA 2.146 54.194 52.037 0.019 0.000 0.629 32 A CB -0.633 18.373 19.000 0.011 0.000 0.826 32 A HN 0.267 nan 8.150 nan 0.000 0.447 33 A N -1.368 121.463 122.820 0.019 0.000 1.908 33 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 33 A C 2.324 179.925 177.584 0.028 0.000 1.181 33 A CA 2.421 54.469 52.037 0.018 0.000 0.627 33 A CB -1.312 17.694 19.000 0.009 0.000 0.818 33 A HN 0.459 nan 8.150 nan 0.000 0.445 34 T N -0.391 114.182 114.554 0.032 0.000 2.674 34 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 34 T C 1.914 176.653 174.700 0.065 0.000 1.039 34 T CA 1.653 63.779 62.100 0.044 0.000 1.150 34 T CB -0.453 68.439 68.868 0.040 0.000 0.864 34 T HN 0.161 nan 8.240 nan 0.000 0.427 35 V N 1.798 121.749 119.914 0.061 0.000 2.295 35 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 35 V C 2.893 179.043 176.094 0.092 0.000 1.049 35 V CA 1.715 64.059 62.300 0.073 0.000 1.024 35 V CB -1.278 30.572 31.823 0.046 0.000 0.648 35 V HN 0.529 nan 8.190 nan 0.000 0.447 36 A N -0.657 122.208 122.820 0.075 0.000 1.883 36 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 36 A C 1.682 179.340 177.584 0.122 0.000 1.186 36 A CA 1.680 53.770 52.037 0.088 0.000 0.624 36 A CB -0.411 18.623 19.000 0.056 0.000 0.822 36 A HN 0.569 nan 8.150 nan 0.000 0.444 40 H N 1.188 120.374 119.070 0.193 0.000 2.321 40 H HA -0.148 4.407 4.556 -0.000 0.000 0.300 40 H C 1.557 176.960 175.328 0.126 0.000 1.087 40 H CA 2.583 58.712 56.048 0.136 0.000 1.319 40 H CB 0.344 30.156 29.762 0.085 0.000 1.379 40 H HN 0.257 nan 8.280 nan 0.000 0.501 41 D N -0.258 120.299 120.400 0.260 0.000 2.117 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 41 D C 1.992 178.308 176.300 0.026 0.000 0.987 41 D CA 0.881 54.944 54.000 0.106 0.000 0.829 41 D CB -0.486 40.332 40.800 0.029 0.000 0.961 41 D HN 0.340 nan 8.370 nan 0.000 0.460 42 F N 1.491 121.493 119.950 0.087 0.000 2.102 42 F HA -0.116 4.411 4.527 0.000 0.000 0.298 42 F C 2.268 178.083 175.800 0.026 0.000 1.105 42 F CA 1.128 59.153 58.000 0.042 0.000 1.239 42 F CB -0.419 38.466 39.000 -0.192 0.000 0.991 42 F HN 0.002 nan 8.300 nan 0.000 0.474 43 N N -0.732 118.074 118.700 0.176 0.000 2.084 43 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 43 N C 1.903 177.415 175.510 0.004 0.000 1.030 43 N CA 1.960 55.054 53.050 0.073 0.000 0.849 43 N CB -0.330 38.185 38.487 0.047 0.000 1.012 43 N HN 0.349 nan 8.380 nan 0.000 0.423 44 T N -1.016 113.482 114.554 -0.094 0.000 2.821 44 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 44 T C 1.692 176.319 174.700 -0.122 0.000 1.046 44 T CA 0.979 63.002 62.100 -0.130 0.000 1.139 44 T CB -0.251 68.511 68.868 -0.176 0.000 0.871 44 T HN 0.225 nan 8.240 nan 0.000 0.454 45 E N 0.036 120.142 120.200 -0.156 0.000 2.153 45 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 45 E C 0.667 176.921 176.600 -0.578 0.000 0.988 45 E CA 0.906 57.074 56.400 -0.387 0.000 0.811 45 E CB -0.123 29.256 29.700 -0.535 0.000 0.746 45 E HN 0.697 nan 8.360 nan 0.000 0.466 46 F N -0.985 118.921 119.950 -0.073 0.000 2.639 46 F HA 0.339 4.866 4.527 0.000 0.000 0.302 46 F C 1.186 176.951 175.800 -0.058 0.000 1.097 46 F CA 0.375 58.336 58.000 -0.065 0.000 1.294 46 F CB 1.389 40.346 39.000 -0.072 0.000 1.027 46 F HN 0.098 nan 8.300 nan 0.000 0.550 47 G N 0.864 109.682 108.800 0.030 0.000 2.147 47 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.244 47 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.244 47 G C 0.149 175.059 174.900 0.016 0.000 1.005 47 G CA -0.029 45.076 45.100 0.009 0.000 0.713 47 G HN 0.652 nan 8.290 nan 0.000 0.515 48 A N 0.608 123.442 122.820 0.023 0.000 2.306 48 A HA 0.860 5.180 4.320 -0.000 0.000 0.314 48 A C -1.300 176.281 177.584 -0.004 0.000 1.164 48 A CA -1.259 50.787 52.037 0.016 0.000 0.822 48 A CB 1.097 20.115 19.000 0.031 0.000 1.130 48 A HN 0.226 nan 8.150 nan 0.000 0.496 49 P HA 0.293 nan 4.420 nan 0.000 0.272 49 P C -0.270 177.026 177.300 -0.005 0.000 1.223 49 P CA 0.216 63.312 63.100 -0.007 0.000 0.784 49 P CB 1.067 32.770 31.700 0.006 0.000 0.923 50 T N 0.816 115.360 114.554 -0.017 0.000 2.923 50 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 50 T C -2.738 171.995 174.700 0.055 0.000 1.183 50 T CA -1.503 60.600 62.100 0.005 0.000 1.020 50 T CB 0.576 69.395 68.868 -0.082 0.000 1.165 50 T HN 0.180 nan 8.240 nan 0.000 0.482 51 P HA 0.430 nan 4.420 nan 0.000 0.273 51 P C 0.327 177.743 177.300 0.194 0.000 1.250 51 P CA -0.299 62.864 63.100 0.106 0.000 0.793 51 P CB -0.018 31.732 31.700 0.083 0.000 1.011 52 G N -0.682 108.209 108.800 0.152 0.000 2.606 52 G HA2 0.249 4.209 3.960 -0.000 0.000 0.252 52 G HA3 0.249 4.209 3.960 -0.000 0.000 0.252 52 G C 1.150 176.096 174.900 0.077 0.000 1.206 52 G CA 0.168 45.348 45.100 0.134 0.000 0.861 52 G HN 0.606 nan 8.290 nan 0.000 0.561 53 T N -1.520 112.993 114.554 -0.068 0.000 2.833 53 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 53 T C 1.534 176.229 174.700 -0.007 0.000 1.054 53 T CA 1.856 63.924 62.100 -0.054 0.000 1.135 53 T CB -0.208 68.573 68.868 -0.145 0.000 0.869 53 T HN 0.368 nan 8.240 nan 0.000 0.466 54 D N 1.417 121.811 120.400 -0.011 0.000 2.104 54 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 54 D C 2.089 178.405 176.300 0.027 0.000 0.994 54 D CA 1.589 55.593 54.000 0.007 0.000 0.830 54 D CB -0.468 40.335 40.800 0.005 0.000 0.959 54 D HN 0.710 nan 8.370 nan 0.000 0.452 55 E N 0.341 120.562 120.200 0.035 0.000 2.051 55 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 55 E C 2.372 179.003 176.600 0.051 0.000 0.991 55 E CA 0.644 57.069 56.400 0.043 0.000 0.799 55 E CB -0.141 29.586 29.700 0.045 0.000 0.748 55 E HN 0.199 nan 8.360 nan 0.000 0.449 56 L N 0.457 121.715 121.223 0.058 0.000 2.017 56 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 56 L C 2.745 179.648 176.870 0.056 0.000 1.073 56 L CA 1.223 56.101 54.840 0.063 0.000 0.745 56 L CB -0.509 41.600 42.059 0.084 0.000 0.894 56 L HN 0.242 nan 8.230 nan 0.000 0.432 57 A N -0.874 121.974 122.820 0.047 0.000 1.933 57 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 57 A C 2.502 180.117 177.584 0.051 0.000 1.175 57 A CA 2.087 54.148 52.037 0.040 0.000 0.628 57 A CB -0.617 18.398 19.000 0.025 0.000 0.814 57 A HN 0.373 nan 8.150 nan 0.000 0.444 58 S N -0.950 114.787 115.700 0.061 0.000 2.356 58 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 58 S C 2.115 176.814 174.600 0.166 0.000 1.032 58 S CA 1.609 59.868 58.200 0.099 0.000 1.005 58 S CB -0.304 62.950 63.200 0.089 0.000 0.867 58 S HN 0.673 nan 8.310 nan 0.000 0.449 59 R N 0.749 121.319 120.500 0.116 0.000 2.081 59 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 59 R C 2.099 178.475 176.300 0.126 0.000 1.131 59 R CA 1.063 57.232 56.100 0.114 0.000 0.960 59 R CB -0.326 30.008 30.300 0.056 0.000 0.856 59 R HN 0.338 nan 8.270 nan 0.000 0.436 60 L N 0.521 121.795 121.223 0.085 0.000 2.141 60 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 60 L C 2.533 179.435 176.870 0.053 0.000 1.094 60 L CA 1.415 56.293 54.840 0.062 0.000 0.763 60 L CB -0.403 41.682 42.059 0.044 0.000 0.908 60 L HN 0.363 nan 8.230 nan 0.000 0.437 61 S N -1.593 114.132 115.700 0.042 0.000 2.419 61 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 61 S C 1.878 176.415 174.600 -0.104 0.000 1.016 61 S CA 0.886 59.064 58.200 -0.037 0.000 0.974 61 S CB -0.520 62.638 63.200 -0.071 0.000 0.786 61 S HN 0.481 nan 8.310 nan 0.000 0.492 62 H N 1.310 120.386 119.070 0.009 0.000 2.317 62 H HA 0.211 4.767 4.556 -0.000 0.000 0.304 62 H C 2.276 177.609 175.328 0.009 0.000 1.067 62 H CA 1.468 57.521 56.048 0.008 0.000 1.352 62 H CB -0.359 29.408 29.762 0.009 0.000 1.398 62 H HN 0.351 nan 8.280 nan 0.000 0.510 63 L N 0.745 122.052 121.223 0.141 0.000 2.042 63 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 63 L C 2.526 179.427 176.870 0.052 0.000 1.076 63 L CA 0.917 55.806 54.840 0.083 0.000 0.749 63 L CB -0.462 41.636 42.059 0.065 0.000 0.893 63 L HN 0.167 nan 8.230 nan 0.000 0.432 64 L N -0.447 120.799 121.223 0.038 0.000 2.456 64 L HA -0.100 4.240 4.340 -0.000 0.000 0.224 64 L C 2.530 179.405 176.870 0.009 0.000 1.148 64 L CA 0.517 55.370 54.840 0.021 0.000 0.825 64 L CB -0.539 41.529 42.059 0.015 0.000 0.937 64 L HN 0.222 nan 8.230 nan 0.000 0.450 65 A N -0.228 122.596 122.820 0.006 0.000 2.169 65 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 65 A C 1.297 178.883 177.584 0.003 0.000 1.153 65 A CA 0.722 52.756 52.037 -0.005 0.000 0.756 65 A CB -0.350 18.636 19.000 -0.023 0.000 0.813 65 A HN 0.348 nan 8.150 nan 0.000 0.471 66 G N -1.592 107.217 108.800 0.015 0.000 2.613 66 G HA2 0.490 4.450 3.960 -0.000 0.000 0.303 66 G HA3 0.490 4.450 3.960 -0.000 0.000 0.303 66 G C 0.046 174.943 174.900 -0.005 0.000 1.312 66 G CA -0.225 44.881 45.100 0.010 0.000 1.036 66 G HN 0.041 nan 8.290 nan 0.000 0.513 67 E N -0.416 119.771 120.200 -0.022 0.000 2.526 67 E HA 0.061 4.411 4.350 -0.000 0.000 0.208 67 E C 0.665 177.240 176.600 -0.042 0.000 0.997 67 E CA 0.019 56.374 56.400 -0.074 0.000 0.961 67 E CB 0.775 30.396 29.700 -0.130 0.000 1.030 67 E HN 0.459 nan 8.360 nan 0.000 0.483 68 D N 0.347 120.774 120.400 0.045 0.000 2.183 68 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 68 D C 0.521 176.949 176.300 0.213 0.000 0.962 68 D CA 0.572 54.650 54.000 0.130 0.000 0.849 68 D CB 1.042 41.894 40.800 0.087 0.000 0.978 68 D HN -0.069 nan 8.370 nan 0.000 0.488 69 V N 1.782 121.781 119.914 0.142 0.000 2.444 69 V HA 0.302 4.422 4.120 -0.000 0.000 0.294 69 V C -0.181 175.984 176.094 0.118 0.000 1.022 69 V CA -0.695 61.680 62.300 0.124 0.000 0.850 69 V CB 2.562 34.420 31.823 0.058 0.000 0.992 69 V HN -0.229 nan 8.190 nan 0.000 0.426 70 V N 5.522 125.528 119.914 0.153 0.000 2.555 70 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 70 V C -0.399 175.735 176.094 0.067 0.000 1.038 70 V CA -0.643 61.731 62.300 0.123 0.000 0.887 70 V CB 2.261 34.209 31.823 0.209 0.000 0.991 70 V HN 0.582 nan 8.190 nan 0.000 0.434 71 V N 5.979 125.915 119.914 0.038 0.000 2.448 71 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 71 V C -0.313 175.793 176.094 0.020 0.000 1.025 71 V CA -0.489 61.818 62.300 0.011 0.000 0.859 71 V CB 1.675 33.498 31.823 -0.001 0.000 0.988 71 V HN 0.620 nan 8.190 nan 0.000 0.431 72 L N 5.830 127.062 121.223 0.014 0.000 2.317 72 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 72 L C -0.717 176.165 176.870 0.019 0.000 1.024 72 L CA -0.504 54.349 54.840 0.022 0.000 0.810 72 L CB 1.694 43.771 42.059 0.029 0.000 1.240 72 L HN 0.402 nan 8.230 nan 0.000 0.427 73 L N 2.755 123.995 121.223 0.028 0.000 2.346 73 L HA 0.789 5.129 4.340 -0.000 0.000 0.276 73 L C -0.189 176.706 176.870 0.041 0.000 1.006 73 L CA -0.489 54.373 54.840 0.038 0.000 0.817 73 L CB 1.981 44.065 42.059 0.042 0.000 1.272 73 L HN 0.685 nan 8.230 nan 0.000 0.421 74 A N 2.147 124.997 122.820 0.050 0.000 2.355 74 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 74 A C 0.015 177.633 177.584 0.057 0.000 1.094 74 A CA -0.066 52.000 52.037 0.049 0.000 0.764 74 A CB 1.530 20.558 19.000 0.047 0.000 1.230 74 A HN 0.961 nan 8.150 nan 0.000 0.448 75 G N 0.476 109.305 108.800 0.049 0.000 2.712 75 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 75 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 75 G C -0.930 173.995 174.900 0.042 0.000 1.181 75 G CA -0.104 45.025 45.100 0.048 0.000 0.762 75 G HN 1.331 nan 8.290 nan 0.000 0.641 76 E N 1.564 121.785 120.200 0.035 0.000 2.373 76 E HA 0.605 4.955 4.350 -0.000 0.000 0.251 76 E C -1.412 175.203 176.600 0.026 0.000 0.923 76 E CA -1.453 54.965 56.400 0.030 0.000 0.798 76 E CB 0.985 30.700 29.700 0.025 0.000 1.303 76 E HN 0.669 nan 8.360 nan 0.000 0.412 77 P HA 0.362 nan 4.420 nan 0.000 0.274 77 P C -2.590 174.736 177.300 0.043 0.000 1.231 77 P CA -1.424 61.694 63.100 0.031 0.000 0.790 77 P CB 0.119 31.834 31.700 0.026 0.000 0.951 78 P HA 0.024 nan 4.420 nan 0.000 0.268 78 P C 0.532 177.889 177.300 0.095 0.000 1.204 78 P CA 0.194 63.337 63.100 0.071 0.000 0.768 78 P CB 0.272 32.017 31.700 0.075 0.000 0.842 79 T N -0.680 113.943 114.554 0.114 0.000 3.058 79 T HA 0.427 4.777 4.350 -0.000 0.000 0.278 79 T C 0.613 175.467 174.700 0.258 0.000 0.974 79 T CA -0.132 62.059 62.100 0.151 0.000 0.893 79 T CB 0.037 68.966 68.868 0.101 0.000 1.138 79 T HN 0.489 nan 8.240 nan 0.000 0.529 80 G N 1.482 110.401 108.800 0.198 0.000 2.672 80 G HA2 0.697 4.657 3.960 -0.000 0.000 0.292 80 G HA3 0.697 4.657 3.960 -0.000 0.000 0.292 80 G C -1.825 173.131 174.900 0.093 0.000 1.375 80 G CA -0.992 44.207 45.100 0.165 0.000 0.890 80 G HN 0.649 nan 8.290 nan 0.000 0.476 81 L N -2.019 119.210 121.223 0.010 0.000 2.568 81 L HA 1.011 5.351 4.340 -0.000 0.000 0.257 81 L C -0.417 176.397 176.870 -0.093 0.000 1.024 81 L CA -1.538 53.287 54.840 -0.025 0.000 0.854 81 L CB 1.534 43.584 42.059 -0.014 0.000 1.460 81 L HN 1.147 nan 8.230 nan 0.000 0.409 82 A N 0.860 123.633 122.820 -0.078 0.000 2.386 82 A HA 0.916 5.236 4.320 -0.000 0.000 0.311 82 A C -1.198 176.322 177.584 -0.106 0.000 1.068 82 A CA -0.721 51.257 52.037 -0.098 0.000 0.743 82 A CB 1.940 20.917 19.000 -0.039 0.000 1.258 82 A HN 0.788 nan 8.150 nan 0.000 0.429 83 V N 2.907 122.732 119.914 -0.149 0.000 2.409 83 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 83 V C -0.470 175.555 176.094 -0.115 0.000 1.020 83 V CA -0.227 61.996 62.300 -0.127 0.000 0.848 83 V CB 1.121 32.835 31.823 -0.182 0.000 0.990 83 V HN 0.756 nan 8.190 nan 0.000 0.430 84 L N 4.400 125.578 121.223 -0.074 0.000 2.346 84 L HA 0.743 5.083 4.340 -0.000 0.000 0.276 84 L C 0.186 176.976 176.870 -0.132 0.000 1.006 84 L CA -0.256 54.497 54.840 -0.144 0.000 0.817 84 L CB 2.380 44.366 42.059 -0.122 0.000 1.272 84 L HN 0.789 nan 8.230 nan 0.000 0.421 85 S N 1.148 116.699 115.700 -0.248 0.000 2.568 85 S HA 0.795 5.265 4.470 -0.000 0.000 0.302 85 S C -0.945 173.444 174.600 -0.352 0.000 1.082 85 S CA -0.665 57.450 58.200 -0.143 0.000 1.009 85 S CB 1.651 64.806 63.200 -0.074 0.000 1.069 85 S HN 0.269 nan 8.310 nan 0.000 0.500 86 F N 1.005 120.948 119.950 -0.011 0.000 2.551 86 F HA 0.747 5.276 4.527 0.003 0.000 0.316 86 F C 0.467 176.265 175.800 -0.003 0.000 1.089 86 F CA -0.679 57.315 58.000 -0.011 0.000 0.915 86 F CB 2.351 41.345 39.000 -0.010 0.000 1.186 86 F HN 0.876 nan 8.300 nan 0.000 0.456 87 R N 1.461 122.054 120.500 0.155 0.000 2.710 87 R HA 0.707 5.047 4.340 -0.000 0.000 0.270 87 R C -3.466 172.890 176.300 0.093 0.000 1.021 87 R CA -2.049 54.112 56.100 0.101 0.000 0.889 87 R CB 1.724 32.060 30.300 0.061 0.000 1.243 87 R HN 0.226 nan 8.270 nan 0.000 0.464 88 P HA 0.324 nan 4.420 nan 0.000 0.276 88 P C -1.395 175.951 177.300 0.078 0.000 1.261 88 P CA -0.648 62.495 63.100 0.071 0.000 0.800 88 P CB 0.628 32.355 31.700 0.045 0.000 1.066 89 N N -1.265 117.496 118.700 0.101 0.000 2.371 89 N HA 0.208 4.947 4.740 -0.000 0.000 0.280 89 N C 0.622 176.154 175.510 0.038 0.000 1.084 89 N CA -0.742 52.383 53.050 0.126 0.000 0.892 89 N CB 1.401 40.068 38.487 0.300 0.000 1.653 89 N HN 0.080 nan 8.380 nan 0.000 0.480 90 V N 0.506 120.324 119.914 -0.161 0.000 2.720 90 V HA -0.018 4.102 4.120 -0.000 0.000 0.256 90 V C 0.838 176.673 176.094 -0.431 0.000 1.082 90 V CA 1.228 63.289 62.300 -0.398 0.000 1.101 90 V CB -0.794 30.631 31.823 -0.663 0.000 0.693 90 V HN 0.756 nan 8.190 nan 0.000 0.479 91 W N -1.161 120.121 121.300 -0.030 0.000 3.211 91 W HA 0.435 5.095 4.660 -0.001 0.000 0.292 91 W C 0.342 176.637 176.519 -0.373 0.000 1.268 91 W CA -0.676 56.531 57.345 -0.230 0.000 1.702 91 W CB -0.016 29.219 29.460 -0.375 0.000 1.092 91 W HN 0.214 nan 8.180 nan 0.000 0.643 92 Y N 0.767 121.165 120.300 0.163 0.000 2.499 92 Y HA 0.284 4.833 4.550 -0.001 0.000 0.347 92 Y C -1.278 174.661 175.900 0.064 0.000 0.987 92 Y CA -2.580 55.588 58.100 0.114 0.000 1.044 92 Y CB 1.186 39.710 38.460 0.106 0.000 1.245 92 Y HN -0.336 nan 8.280 nan 0.000 0.461 93 P HA 0.063 nan 4.420 nan 0.000 0.222 93 P C 0.482 177.853 177.300 0.118 0.000 1.153 93 P CA 0.781 63.957 63.100 0.127 0.000 0.798 93 P CB 0.507 32.264 31.700 0.096 0.000 0.796 94 G N 0.823 109.709 108.800 0.143 0.000 2.552 94 G HA2 0.522 4.481 3.960 -0.000 0.000 0.318 94 G HA3 0.522 4.481 3.960 -0.000 0.000 0.318 94 G C -2.725 172.229 174.900 0.090 0.000 1.240 94 G CA -1.549 43.607 45.100 0.093 0.000 1.002 94 G HN -0.045 nan 8.290 nan 0.000 0.493 95 P HA 0.281 nan 4.420 nan 0.000 0.272 95 P C -0.601 176.711 177.300 0.020 0.000 1.240 95 P CA -0.263 62.904 63.100 0.111 0.000 0.791 95 P CB 1.324 33.169 31.700 0.242 0.000 0.978 96 V N 0.621 120.529 119.914 -0.011 0.000 2.483 96 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 96 V C 0.476 176.497 176.094 -0.122 0.000 1.035 96 V CA -0.624 61.604 62.300 -0.121 0.000 0.896 96 V CB 1.155 32.911 31.823 -0.111 0.000 0.986 96 V HN 0.801 nan 8.190 nan 0.000 0.447 97 A N 5.466 128.152 122.820 -0.223 0.000 2.340 97 A HA 0.927 5.247 4.320 -0.000 0.000 0.331 97 A C -0.831 176.582 177.584 -0.284 0.000 1.140 97 A CA -0.611 51.160 52.037 -0.444 0.000 0.801 97 A CB 0.938 19.564 19.000 -0.624 0.000 1.234 97 A HN 0.744 nan 8.150 nan 0.000 0.469 98 I N 1.322 121.712 120.570 -0.300 0.000 2.509 98 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 98 I C -0.705 175.281 176.117 -0.219 0.000 1.020 98 I CA -0.768 60.414 61.300 -0.197 0.000 1.088 98 I CB 2.030 39.945 38.000 -0.142 0.000 1.267 98 I HN 0.555 nan 8.210 nan 0.000 0.430 99 L N 6.063 127.173 121.223 -0.188 0.000 2.448 99 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 99 L C 0.762 177.515 176.870 -0.195 0.000 1.201 99 L CA 0.537 55.265 54.840 -0.186 0.000 1.036 99 L CB -0.483 41.454 42.059 -0.203 0.000 1.325 99 L HN 0.489 nan 8.230 nan 0.000 0.441 100 D N 2.081 122.373 120.400 -0.180 0.000 2.117 100 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 100 D C 0.198 176.378 176.300 -0.201 0.000 0.987 100 D CA 1.442 55.337 54.000 -0.175 0.000 0.829 100 D CB 0.330 41.038 40.800 -0.153 0.000 0.961 100 D HN 0.533 nan 8.370 nan 0.000 0.460 101 E N -0.775 119.288 120.200 -0.228 0.000 2.372 101 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 101 E C -1.283 175.178 176.600 -0.232 0.000 0.946 101 E CA -0.791 55.436 56.400 -0.288 0.000 0.769 101 E CB 2.518 31.857 29.700 -0.602 0.000 1.230 101 E HN -0.100 nan 8.360 nan 0.000 0.442 102 L N 2.451 123.587 121.223 -0.145 0.000 2.457 102 L HA 0.399 4.739 4.340 -0.000 0.000 0.266 102 L C -2.003 174.825 176.870 -0.069 0.000 0.979 102 L CA -0.522 54.248 54.840 -0.116 0.000 0.857 102 L CB 0.694 42.719 42.059 -0.057 0.000 1.213 102 L HN 0.336 nan 8.230 nan 0.000 0.418 103 Y N 5.276 125.304 120.300 -0.454 0.000 2.402 103 Y HA 0.671 5.221 4.550 0.001 0.000 0.332 103 Y C -0.005 175.431 175.900 -0.774 0.000 0.960 103 Y CA -1.065 56.515 58.100 -0.867 0.000 1.228 103 Y CB 1.493 39.203 38.460 -1.249 0.000 1.120 103 Y HN 0.432 nan 8.280 nan 0.000 0.491 104 V N 1.341 121.027 119.914 -0.381 0.000 3.114 104 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 104 V C -0.323 175.834 176.094 0.105 0.000 1.168 104 V CA -1.675 60.600 62.300 -0.041 0.000 1.015 104 V CB 2.215 33.986 31.823 -0.087 0.000 1.050 104 V HN 0.533 nan 8.190 nan 0.000 0.433 105 R N 1.917 122.558 120.500 0.236 0.000 2.641 105 R HA 0.424 4.764 4.340 -0.000 0.000 0.269 105 R C -2.335 174.006 176.300 0.069 0.000 1.074 105 R CA -1.367 54.853 56.100 0.201 0.000 1.133 105 R CB 0.292 30.695 30.300 0.172 0.000 1.029 105 R HN 0.636 nan 8.270 nan 0.000 0.488 106 P HA 0.047 nan 4.420 nan 0.000 0.268 106 P C 0.230 177.555 177.300 0.041 0.000 1.208 106 P CA 0.334 63.452 63.100 0.029 0.000 0.777 106 P CB 0.574 32.314 31.700 0.067 0.000 0.875 107 G N 1.409 110.224 108.800 0.026 0.000 2.592 107 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.684 107 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.684 107 G C 0.742 175.664 174.900 0.038 0.000 1.291 107 G CA -0.319 44.794 45.100 0.023 0.000 0.891 107 G HN 0.445 nan 8.290 nan 0.000 0.544 108 R N -0.253 120.258 120.500 0.018 0.000 2.103 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 108 R C 2.760 179.106 176.300 0.078 0.000 1.142 108 R CA 1.838 57.953 56.100 0.025 0.000 0.960 108 R CB -0.141 30.163 30.300 0.007 0.000 0.858 108 R HN 0.528 nan 8.270 nan 0.000 0.439 109 R N 0.091 120.629 120.500 0.062 0.000 2.062 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 109 R C 2.377 178.723 176.300 0.077 0.000 1.136 109 R CA 1.613 57.752 56.100 0.065 0.000 0.948 109 R CB -0.491 29.840 30.300 0.052 0.000 0.845 109 R HN 0.331 nan 8.270 nan 0.000 0.430 110 G N -0.001 108.842 108.800 0.072 0.000 2.422 110 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 110 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 110 G C 1.389 176.304 174.900 0.025 0.000 1.146 110 G CA 0.825 45.955 45.100 0.049 0.000 0.769 110 G HN 0.415 nan 8.290 nan 0.000 0.547 111 H N 0.823 119.870 119.070 -0.038 0.000 2.387 111 H HA 0.009 4.565 4.556 0.000 0.000 0.299 111 H C 2.605 177.974 175.328 0.068 0.000 1.090 111 H CA 1.585 57.617 56.048 -0.026 0.000 1.332 111 H CB 0.013 29.779 29.762 0.007 0.000 1.386 111 H HN 0.370 nan 8.280 nan 0.000 0.516 112 R N 0.264 120.881 120.500 0.195 0.000 2.073 112 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 112 R C 2.782 179.131 176.300 0.081 0.000 1.134 112 R CA 1.259 57.445 56.100 0.143 0.000 0.952 112 R CB -0.167 30.201 30.300 0.113 0.000 0.850 112 R HN 0.282 nan 8.270 nan 0.000 0.433 113 L N -0.325 120.933 121.223 0.058 0.000 2.042 113 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 113 L C 2.589 179.472 176.870 0.022 0.000 1.076 113 L CA 1.513 56.378 54.840 0.041 0.000 0.749 113 L CB -0.850 41.235 42.059 0.042 0.000 0.893 113 L HN 0.490 nan 8.230 nan 0.000 0.432 114 G N -1.247 107.531 108.800 -0.035 0.000 2.440 114 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 114 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 114 G C 1.803 176.804 174.900 0.168 0.000 1.154 114 G CA 1.044 46.096 45.100 -0.080 0.000 0.767 114 G HN 0.342 nan 8.290 nan 0.000 0.552 115 S N 0.581 116.405 115.700 0.207 0.000 2.368 115 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 115 S C 2.735 177.393 174.600 0.096 0.000 1.030 115 S CA 1.668 59.966 58.200 0.164 0.000 0.999 115 S CB -0.445 62.800 63.200 0.075 0.000 0.844 115 S HN 0.564 nan 8.310 nan 0.000 0.459 116 A N 1.053 123.919 122.820 0.078 0.000 1.898 116 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 116 A C 2.174 179.796 177.584 0.063 0.000 1.181 116 A CA 1.307 53.380 52.037 0.060 0.000 0.620 116 A CB -0.733 18.298 19.000 0.052 0.000 0.819 116 A HN 0.552 nan 8.150 nan 0.000 0.442 117 L N -1.134 120.129 121.223 0.066 0.000 2.056 117 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 117 L C 2.524 179.444 176.870 0.082 0.000 1.078 117 L CA 1.031 55.907 54.840 0.059 0.000 0.749 117 L CB -0.428 41.652 42.059 0.035 0.000 0.901 117 L HN 0.455 nan 8.230 nan 0.000 0.433 118 L N -0.036 121.263 121.223 0.127 0.000 2.027 118 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 118 L C 2.629 179.571 176.870 0.120 0.000 1.074 118 L CA 2.000 56.934 54.840 0.157 0.000 0.745 118 L CB -0.756 41.443 42.059 0.233 0.000 0.898 118 L HN 0.151 nan 8.230 nan 0.000 0.433 119 A N -0.386 122.486 122.820 0.086 0.000 1.883 119 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 119 A C 2.463 180.083 177.584 0.060 0.000 1.186 119 A CA 2.103 54.178 52.037 0.063 0.000 0.624 119 A CB -1.290 17.736 19.000 0.043 0.000 0.822 119 A HN 0.579 nan 8.150 nan 0.000 0.444 120 A N -0.630 122.225 122.820 0.059 0.000 1.902 120 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 120 A C 2.445 180.068 177.584 0.065 0.000 1.181 120 A CA 2.134 54.204 52.037 0.055 0.000 0.623 120 A CB -0.896 18.133 19.000 0.049 0.000 0.818 120 A HN 0.471 nan 8.150 nan 0.000 0.443 121 S N -0.790 114.954 115.700 0.073 0.000 2.356 121 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 121 S C 1.966 176.617 174.600 0.085 0.000 1.032 121 S CA 1.474 59.721 58.200 0.079 0.000 1.005 121 S CB -0.756 62.484 63.200 0.068 0.000 0.867 121 S HN 0.729 nan 8.310 nan 0.000 0.449 122 C N 1.442 120.792 119.300 0.083 0.000 2.413 122 C HA -0.030 4.430 4.460 -0.000 0.000 0.276 122 C C 2.960 177.982 174.990 0.054 0.000 1.248 122 C CA 0.579 59.636 59.018 0.064 0.000 1.742 122 C CB -1.799 25.973 27.740 0.052 0.000 2.017 122 C HN 0.737 nan 8.230 nan 0.000 0.481 123 G N -0.033 108.798 108.800 0.052 0.000 2.418 123 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 123 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 123 G C 1.617 176.551 174.900 0.056 0.000 1.158 123 G CA 0.787 45.913 45.100 0.045 0.000 0.771 123 G HN 0.551 nan 8.290 nan 0.000 0.545 124 L N 0.372 121.643 121.223 0.079 0.000 2.056 124 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 124 L C 2.917 179.879 176.870 0.153 0.000 1.078 124 L CA 0.807 55.708 54.840 0.101 0.000 0.749 124 L CB -0.099 42.036 42.059 0.127 0.000 0.901 124 L HN 0.110 nan 8.230 nan 0.000 0.433 125 V N -0.095 119.937 119.914 0.196 0.000 2.343 125 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 125 V C 2.615 178.791 176.094 0.138 0.000 1.051 125 V CA 1.960 64.410 62.300 0.251 0.000 1.036 125 V CB -0.670 31.232 31.823 0.132 0.000 0.654 125 V HN 0.435 nan 8.190 nan 0.000 0.451 126 R N 0.739 121.284 120.500 0.075 0.000 2.096 126 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 126 R C 2.622 178.943 176.300 0.035 0.000 1.127 126 R CA 1.641 57.766 56.100 0.042 0.000 0.968 126 R CB -0.537 29.778 30.300 0.026 0.000 0.861 126 R HN 0.691 nan 8.270 nan 0.000 0.440 127 S N 0.528 116.248 115.700 0.034 0.000 2.419 127 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 127 S C 1.692 176.288 174.600 -0.006 0.000 1.016 127 S CA 0.806 59.013 58.200 0.012 0.000 0.974 127 S CB -0.031 63.173 63.200 0.007 0.000 0.786 127 S HN 0.182 nan 8.310 nan 0.000 0.492 128 R N 0.875 121.372 120.500 -0.005 0.000 2.310 128 R HA 0.225 4.565 4.340 -0.000 0.000 0.202 128 R C 1.591 177.891 176.300 0.000 0.000 0.933 128 R CA 0.603 56.675 56.100 -0.046 0.000 1.054 128 R CB -0.682 29.541 30.300 -0.127 0.000 0.985 128 R HN 0.684 nan 8.270 nan 0.000 0.489 129 G N 0.477 109.291 108.800 0.023 0.000 2.143 129 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 129 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 129 G C 0.436 175.363 174.900 0.045 0.000 0.991 129 G CA 0.125 45.245 45.100 0.033 0.000 0.689 129 G HN 0.533 nan 8.290 nan 0.000 0.522 130 G N -0.887 107.947 108.800 0.058 0.000 2.390 130 G HA2 0.681 4.641 3.960 -0.000 0.000 0.270 130 G HA3 0.681 4.641 3.960 -0.000 0.000 0.270 130 G C 0.694 175.585 174.900 -0.016 0.000 1.211 130 G CA 0.335 45.454 45.100 0.032 0.000 0.842 130 G HN 1.407 nan 8.290 nan 0.000 0.519 131 A N 1.604 124.369 122.820 -0.092 0.000 2.508 131 A HA 0.564 4.883 4.320 -0.000 0.000 0.257 131 A C -0.068 177.429 177.584 -0.145 0.000 1.226 131 A CA 0.021 52.011 52.037 -0.078 0.000 0.947 131 A CB 0.170 19.176 19.000 0.010 0.000 1.079 131 A HN 0.769 nan 8.150 nan 0.000 0.531 132 L N -0.241 120.859 121.223 -0.206 0.000 2.543 132 L HA 0.697 5.037 4.340 -0.000 0.000 0.265 132 L C -1.972 174.804 176.870 -0.156 0.000 0.945 132 L CA -0.595 54.121 54.840 -0.206 0.000 0.869 132 L CB 2.095 43.955 42.059 -0.332 0.000 1.294 132 L HN 0.076 nan 8.230 nan 0.000 0.405 133 L N 4.027 125.184 121.223 -0.110 0.000 2.349 133 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 133 L C -0.757 176.156 176.870 0.071 0.000 0.996 133 L CA 0.109 54.928 54.840 -0.034 0.000 0.825 133 L CB 1.751 43.832 42.059 0.037 0.000 1.243 133 L HN 0.724 nan 8.230 nan 0.000 0.412 134 E N 5.482 125.697 120.200 0.025 0.000 2.212 134 E HA 0.704 5.054 4.350 -0.000 0.000 0.270 134 E C -1.157 175.409 176.600 -0.057 0.000 0.956 134 E CA -0.705 55.712 56.400 0.028 0.000 0.825 134 E CB 2.545 32.239 29.700 -0.010 0.000 1.167 134 E HN 0.516 nan 8.360 nan 0.000 0.400 135 I N 1.264 121.764 120.570 -0.117 0.000 2.722 135 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 135 I C -0.871 175.115 176.117 -0.217 0.000 1.161 135 I CA -1.118 60.014 61.300 -0.279 0.000 1.032 135 I CB 2.001 39.630 38.000 -0.620 0.000 1.244 135 I HN 0.285 nan 8.210 nan 0.000 0.421 136 N N 4.483 123.025 118.700 -0.264 0.000 2.424 136 N HA 0.551 5.291 4.740 -0.000 0.000 0.271 136 N C -1.095 174.246 175.510 -0.282 0.000 0.985 136 N CA -0.348 52.517 53.050 -0.308 0.000 0.921 136 N CB 2.759 40.881 38.487 -0.608 0.000 1.149 136 N HN 0.220 nan 8.380 nan 0.000 0.492 137 V N 1.553 121.356 119.914 -0.186 0.000 2.588 137 V HA 0.170 4.290 4.120 -0.000 0.000 0.304 137 V C -0.409 175.640 176.094 -0.074 0.000 1.042 137 V CA -1.017 61.215 62.300 -0.112 0.000 0.877 137 V CB 2.218 34.013 31.823 -0.047 0.000 0.996 137 V HN 0.468 nan 8.190 nan 0.000 0.425 138 D N 3.445 123.805 120.400 -0.066 0.000 2.487 138 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 138 D C 1.336 177.629 176.300 -0.011 0.000 1.154 138 D CA 0.851 54.829 54.000 -0.037 0.000 0.876 138 D CB 1.665 42.443 40.800 -0.036 0.000 1.161 138 D HN 0.747 nan 8.370 nan 0.000 0.478 139 G N 1.833 110.632 108.800 -0.001 0.000 2.462 139 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 139 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 139 G C 1.467 176.373 174.900 0.010 0.000 1.121 139 G CA 0.243 45.349 45.100 0.010 0.000 0.758 139 G HN 0.413 nan 8.290 nan 0.000 0.559 140 E N 0.121 120.323 120.200 0.004 0.000 2.204 140 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 140 E C 0.982 177.581 176.600 -0.000 0.000 0.989 140 E CA 0.595 56.996 56.400 0.003 0.000 0.824 140 E CB -0.110 29.590 29.700 -0.000 0.000 0.756 140 E HN 0.485 nan 8.360 nan 0.000 0.477 141 D N 0.484 120.882 120.400 -0.004 0.000 2.551 141 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 141 D C 0.695 176.997 176.300 0.004 0.000 1.144 141 D CA 0.125 54.119 54.000 -0.011 0.000 1.025 141 D CB 0.069 40.855 40.800 -0.024 0.000 1.085 141 D HN 0.084 nan 8.370 nan 0.000 0.506 142 T N 1.041 115.599 114.554 0.006 0.000 2.720 142 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 142 T C 1.176 175.887 174.700 0.019 0.000 1.037 142 T CA 0.998 63.108 62.100 0.017 0.000 1.144 142 T CB 0.110 68.986 68.868 0.013 0.000 0.864 142 T HN 0.349 nan 8.240 nan 0.000 0.444 143 D N 1.286 121.686 120.400 -0.001 0.000 2.117 143 D HA 0.020 4.660 4.640 -0.000 0.000 0.198 143 D C 2.415 178.708 176.300 -0.011 0.000 0.982 143 D CA 1.224 55.224 54.000 -0.001 0.000 0.828 143 D CB -0.478 40.307 40.800 -0.026 0.000 0.967 143 D HN 0.422 nan 8.370 nan 0.000 0.464 144 A N 1.223 124.011 122.820 -0.053 0.000 1.873 144 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 144 A C 2.193 179.802 177.584 0.043 0.000 1.186 144 A CA 1.237 53.214 52.037 -0.101 0.000 0.616 144 A CB -0.461 18.522 19.000 -0.028 0.000 0.823 144 A HN 0.105 nan 8.150 nan 0.000 0.442 145 R N -0.919 119.644 120.500 0.105 0.000 2.103 145 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 145 R C 2.541 178.915 176.300 0.124 0.000 1.142 145 R CA 1.776 57.962 56.100 0.144 0.000 0.960 145 R CB -0.347 30.009 30.300 0.093 0.000 0.858 145 R HN 0.591 nan 8.270 nan 0.000 0.439 146 R N 0.174 120.727 120.500 0.088 0.000 2.081 146 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 146 R C 2.136 178.487 176.300 0.085 0.000 1.131 146 R CA 1.558 57.708 56.100 0.083 0.000 0.960 146 R CB -0.345 29.998 30.300 0.072 0.000 0.856 146 R HN 0.184 nan 8.270 nan 0.000 0.436 147 F N 0.454 120.345 119.950 -0.098 0.000 2.069 147 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 147 F C 1.499 177.175 175.800 -0.206 0.000 1.113 147 F CA 1.693 59.570 58.000 -0.205 0.000 1.214 147 F CB -0.423 38.312 39.000 -0.440 0.000 0.978 147 F HN 0.029 nan 8.300 nan 0.000 0.474 148 Y N 0.779 121.111 120.300 0.054 0.000 2.263 148 Y HA -0.101 4.449 4.550 -0.001 0.000 0.292 148 Y C 2.424 178.357 175.900 0.055 0.000 1.130 148 Y CA 1.504 59.555 58.100 -0.082 0.000 1.179 148 Y CB -1.050 37.297 38.460 -0.188 0.000 0.998 148 Y HN 0.207 nan 8.280 nan 0.000 0.532 149 E N -0.300 120.016 120.200 0.193 0.000 2.204 149 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 149 E C 2.205 178.850 176.600 0.075 0.000 0.989 149 E CA 0.794 57.282 56.400 0.148 0.000 0.824 149 E CB -0.200 29.567 29.700 0.112 0.000 0.756 149 E HN 0.427 nan 8.360 nan 0.000 0.477 150 A N 0.956 123.783 122.820 0.011 0.000 2.168 150 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 150 A C 1.619 179.172 177.584 -0.051 0.000 1.152 150 A CA 0.611 52.630 52.037 -0.030 0.000 0.716 150 A CB 0.014 18.981 19.000 -0.057 0.000 0.794 150 A HN 0.016 nan 8.150 nan 0.000 0.465 151 R N -1.571 118.912 120.500 -0.029 0.000 2.652 151 R HA 0.334 4.674 4.340 -0.000 0.000 0.372 151 R C 0.867 177.238 176.300 0.119 0.000 1.104 151 R CA 0.448 56.550 56.100 0.005 0.000 1.072 151 R CB 0.310 30.547 30.300 -0.106 0.000 1.367 151 R HN 0.529 nan 8.270 nan 0.000 0.577 152 G N 0.321 109.164 108.800 0.072 0.000 2.157 152 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 152 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 152 G C -0.088 174.734 174.900 -0.129 0.000 0.982 152 G CA -0.397 44.675 45.100 -0.045 0.000 0.650 152 G HN 0.207 nan 8.290 nan 0.000 0.527 153 F N 0.771 120.724 119.950 0.005 0.000 2.379 153 F HA 0.723 5.250 4.527 -0.000 0.000 0.332 153 F C 0.825 176.632 175.800 0.013 0.000 1.096 153 F CA 0.232 58.235 58.000 0.004 0.000 1.105 153 F CB 2.098 41.105 39.000 0.012 0.000 1.189 153 F HN 0.018 nan 8.300 nan 0.000 0.515 154 T N 1.450 116.096 114.554 0.152 0.000 2.906 154 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 154 T C 0.035 174.796 174.700 0.100 0.000 1.061 154 T CA -0.692 61.469 62.100 0.101 0.000 1.000 154 T CB 1.141 70.034 68.868 0.042 0.000 1.103 154 T HN 0.769 nan 8.240 nan 0.000 0.486 155 N N 1.755 120.503 118.700 0.080 0.000 2.204 155 N HA 0.110 4.850 4.740 -0.000 0.000 0.219 155 N C -0.323 175.220 175.510 0.054 0.000 1.151 155 N CA -0.183 52.908 53.050 0.069 0.000 0.867 155 N CB 0.485 39.011 38.487 0.066 0.000 1.043 155 N HN 0.765 nan 8.380 nan 0.000 0.516 156 T N -2.429 112.152 114.554 0.045 0.000 2.933 156 T HA 0.257 4.607 4.350 -0.000 0.000 0.305 156 T C -0.502 174.212 174.700 0.025 0.000 1.092 156 T CA -0.549 61.571 62.100 0.035 0.000 1.008 156 T CB 2.251 71.137 68.868 0.030 0.000 1.102 156 T HN -0.122 nan 8.240 nan 0.000 0.469 157 E N 2.562 122.773 120.200 0.019 0.000 2.408 157 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 157 E C -1.467 175.134 176.600 0.002 0.000 1.110 157 E CA -1.169 55.236 56.400 0.008 0.000 0.929 157 E CB 0.433 30.134 29.700 0.001 0.000 0.971 157 E HN 0.738 nan 8.360 nan 0.000 0.438 158 P HA -0.146 nan 4.420 nan 0.000 0.215 158 P C 0.509 177.806 177.300 -0.005 0.000 1.163 158 P CA 1.268 64.364 63.100 -0.006 0.000 0.894 158 P CB 0.126 31.819 31.700 -0.012 0.000 0.791 159 N N -0.414 118.281 118.700 -0.008 0.000 2.378 159 N HA 0.162 4.902 4.740 -0.000 0.000 0.243 159 N C 0.635 176.143 175.510 -0.004 0.000 1.137 159 N CA 0.213 53.258 53.050 -0.008 0.000 0.862 159 N CB 0.339 38.818 38.487 -0.013 0.000 1.116 159 N HN 0.112 nan 8.380 nan 0.000 0.499 160 G N -0.597 108.203 108.800 0.001 0.000 2.417 160 G HA2 0.354 4.314 3.960 -0.000 0.000 0.334 160 G HA3 0.354 4.314 3.960 -0.000 0.000 0.334 160 G C 0.780 175.686 174.900 0.010 0.000 1.150 160 G CA -0.312 44.792 45.100 0.006 0.000 0.923 160 G HN -0.013 nan 8.290 nan 0.000 0.485 161 T N 0.162 114.724 114.554 0.012 0.000 2.706 161 T HA 0.070 4.419 4.350 -0.000 0.000 0.255 161 T C 0.900 175.611 174.700 0.020 0.000 1.048 161 T CA 1.351 63.460 62.100 0.015 0.000 1.153 161 T CB -0.257 68.620 68.868 0.015 0.000 0.865 161 T HN 0.767 nan 8.240 nan 0.000 0.414 162 E N 1.267 121.482 120.200 0.024 0.000 2.393 162 E HA 0.539 4.889 4.350 -0.000 0.000 0.265 162 E C -3.103 173.519 176.600 0.037 0.000 0.941 162 E CA -2.527 53.891 56.400 0.030 0.000 0.801 162 E CB 0.874 30.593 29.700 0.031 0.000 1.313 162 E HN -0.073 nan 8.360 nan 0.000 0.435 166 Y N 1.770 122.092 120.300 0.036 0.000 2.326 166 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 166 Y C -1.294 174.616 175.900 0.018 0.000 1.023 166 Y CA -0.167 57.978 58.100 0.075 0.000 1.143 166 Y CB 0.730 39.213 38.460 0.037 0.000 1.183 166 Y HN 0.333 nan 8.280 nan 0.000 0.485 167 Y N 6.259 126.323 120.300 -0.393 0.000 2.468 167 Y HA 0.455 5.005 4.550 -0.000 0.000 0.342 167 Y C -0.954 174.652 175.900 -0.490 0.000 1.021 167 Y CA -0.708 57.193 58.100 -0.331 0.000 1.079 167 Y CB 1.456 39.804 38.460 -0.187 0.000 1.226 167 Y HN 0.615 nan 8.280 nan 0.000 0.460 168 Y N -0.285 119.869 120.300 -0.244 0.000 2.588 168 Y HA 0.801 5.351 4.550 0.000 0.000 0.343 168 Y C -1.461 174.420 175.900 -0.033 0.000 1.065 168 Y CA -1.984 56.008 58.100 -0.179 0.000 1.038 168 Y CB 1.692 40.074 38.460 -0.131 0.000 1.297 168 Y HN 0.585 nan 8.280 nan 0.000 0.467 169 R N 1.961 122.461 120.500 0.000 0.000 2.514 169 R HA 0.373 4.713 4.340 -0.000 0.000 0.296 169 R C -1.553 174.814 176.300 0.111 0.000 1.012 169 R CA -0.498 55.578 56.100 -0.041 0.000 0.897 169 R CB 1.670 31.944 30.300 -0.045 0.000 1.184 169 R HN 0.976 nan 8.270 nan 0.000 0.440 170 E N 4.177 124.456 120.200 0.132 0.000 2.338 170 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 170 E C -0.340 176.301 176.600 0.069 0.000 1.029 170 E CA -0.152 56.330 56.400 0.136 0.000 0.872 170 E CB 1.291 31.080 29.700 0.149 0.000 1.015 170 E HN 0.373 nan 8.360 nan 0.000 0.417 171 L N 0.000 121.259 121.223 0.060 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.863 54.840 0.038 0.000 0.813 171 L CB 0.000 42.079 42.059 0.033 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502