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 2qtq_1_D DATA FIRST_RESID 15 DATA SEQUENCE GARDLLLQTA SNIXREGDVV DISLSELSLR SGLNSALVKY YFGNKAGLLK DATA SEQUENCE ALLDRDXENI VKSVDALLAK DDXSPEAKLR RHISKCIDTY YDYPYLNRLL DATA SEQUENCE XRLVRDSDEA EAKRIADQYL LPLHRAYNRF IGEGVKAGVF RPINPQLFYF DATA SEQUENCE TVTGAADRFF SARLVLKHCF DQDTLTEQLR DSYREHTVDF IXAGILAH 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.886 174.900 -0.024 0.000 0.946 15 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 16 A N -0.258 122.552 122.820 -0.017 0.000 1.858 16 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 16 A C 2.256 179.751 177.584 -0.148 0.000 1.190 16 A CA 2.285 54.322 52.037 -0.000 0.000 0.617 16 A CB -0.603 18.502 19.000 0.176 0.000 0.827 16 A HN 0.678 nan 8.150 nan 0.000 0.443 17 R N -0.334 119.844 120.500 -0.538 0.000 2.096 17 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 17 R C 1.462 177.688 176.300 -0.124 0.000 1.139 17 R CA 2.063 57.772 56.100 -0.651 0.000 0.952 17 R CB -0.391 29.337 30.300 -0.953 0.000 0.854 17 R HN 0.516 nan 8.270 nan 0.000 0.436 18 D N 0.413 120.753 120.400 -0.101 0.000 2.144 18 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 18 D C 1.856 178.160 176.300 0.007 0.000 0.978 18 D CA 0.729 54.717 54.000 -0.021 0.000 0.833 18 D CB -0.156 40.633 40.800 -0.020 0.000 0.961 18 D HN 0.188 nan 8.370 nan 0.000 0.470 19 L N 0.862 122.088 121.223 0.005 0.000 2.056 19 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 19 L C 2.183 179.078 176.870 0.042 0.000 1.078 19 L CA 1.251 56.106 54.840 0.025 0.000 0.749 19 L CB -0.642 41.433 42.059 0.028 0.000 0.901 19 L HN -0.032 nan 8.230 nan 0.000 0.433 20 L N -1.300 119.967 121.223 0.073 0.000 2.046 20 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 20 L C 2.513 179.405 176.870 0.037 0.000 1.077 20 L CA 1.379 56.285 54.840 0.110 0.000 0.747 20 L CB -0.580 41.646 42.059 0.279 0.000 0.896 20 L HN 0.290 nan 8.230 nan 0.000 0.432 21 L N -0.871 120.369 121.223 0.029 0.000 2.056 21 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 21 L C 2.677 179.526 176.870 -0.035 0.000 1.078 21 L CA 0.936 55.743 54.840 -0.055 0.000 0.749 21 L CB -0.430 41.607 42.059 -0.037 0.000 0.901 21 L HN 0.289 nan 8.230 nan 0.000 0.433 22 Q N -0.019 119.784 119.800 0.006 0.000 2.119 22 Q HA -0.147 4.192 4.340 -0.000 0.000 0.201 22 Q C 2.054 178.067 176.000 0.021 0.000 0.972 22 Q CA 2.231 58.052 55.803 0.031 0.000 0.847 22 Q CB -0.380 28.383 28.738 0.042 0.000 0.903 22 Q HN 0.373 nan 8.270 nan 0.000 0.433 23 T N 0.274 114.833 114.554 0.009 0.000 2.746 23 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 23 T C 1.735 176.418 174.700 -0.028 0.000 1.039 23 T CA 1.479 63.580 62.100 0.001 0.000 1.142 23 T CB -0.625 68.249 68.868 0.010 0.000 0.866 23 T HN 0.452 nan 8.240 nan 0.000 0.444 24 A N 1.103 123.887 122.820 -0.060 0.000 1.902 24 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 24 A C 2.582 180.068 177.584 -0.164 0.000 1.181 24 A CA 2.094 54.059 52.037 -0.119 0.000 0.623 24 A CB -1.135 17.766 19.000 -0.165 0.000 0.818 24 A HN 0.443 nan 8.150 nan 0.000 0.443 25 S N 0.120 115.748 115.700 -0.120 0.000 2.359 25 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 25 S C 1.992 176.618 174.600 0.045 0.000 1.035 25 S CA 1.796 59.964 58.200 -0.054 0.000 1.018 25 S CB -0.585 62.706 63.200 0.152 0.000 0.876 25 S HN 0.654 nan 8.310 nan 0.000 0.448 26 N N 1.302 120.026 118.700 0.040 0.000 2.120 26 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 26 N C 1.029 176.541 175.510 0.004 0.000 1.024 26 N CA 0.783 53.853 53.050 0.034 0.000 0.852 26 N CB -0.686 37.813 38.487 0.020 0.000 1.003 26 N HN 0.477 nan 8.380 nan 0.000 0.424 30 E N 0.113 120.324 120.200 0.017 0.000 2.106 30 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 30 E C 1.324 177.925 176.600 0.002 0.000 0.984 30 E CA 1.324 57.721 56.400 -0.005 0.000 0.806 30 E CB 0.000 29.695 29.700 -0.009 0.000 0.750 30 E HN 0.506 nan 8.360 nan 0.000 0.458 31 G N 0.242 109.047 108.800 0.008 0.000 3.042 31 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.212 31 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.212 31 G C -0.306 174.607 174.900 0.022 0.000 1.166 31 G CA -0.042 45.064 45.100 0.009 0.000 0.767 31 G HN 0.054 nan 8.290 nan 0.000 0.546 32 D N -0.415 120.006 120.400 0.035 0.000 2.708 32 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 32 D C 0.551 176.874 176.300 0.038 0.000 1.146 32 D CA 1.263 55.291 54.000 0.047 0.000 0.662 32 D CB -1.983 38.841 40.800 0.041 0.000 1.059 32 D HN 0.589 nan 8.370 nan 0.000 0.428 33 V N -3.666 116.266 119.914 0.030 0.000 3.126 33 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 33 V C 0.888 176.980 176.094 -0.004 0.000 1.138 33 V CA -0.443 61.862 62.300 0.008 0.000 1.034 33 V CB 2.593 34.410 31.823 -0.011 0.000 1.075 33 V HN 0.066 nan 8.190 nan 0.000 0.442 34 V N -2.229 117.675 119.914 -0.017 0.000 2.991 34 V HA 0.606 4.726 4.120 -0.000 0.000 0.355 34 V C -0.335 175.719 176.094 -0.067 0.000 1.384 34 V CA 0.241 62.514 62.300 -0.045 0.000 1.171 34 V CB -0.417 31.412 31.823 0.010 0.000 1.190 34 V HN 0.967 nan 8.190 nan 0.000 0.540 35 D N 0.057 120.417 120.400 -0.066 0.000 2.552 35 D HA 0.686 5.326 4.640 -0.000 0.000 0.239 35 D C -1.327 174.933 176.300 -0.067 0.000 1.139 35 D CA -0.443 53.520 54.000 -0.061 0.000 0.914 35 D CB 2.538 43.317 40.800 -0.036 0.000 1.461 35 D HN 0.037 nan 8.370 nan 0.000 0.462 36 I N 1.053 121.587 120.570 -0.060 0.000 2.619 36 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 36 I C -0.195 175.902 176.117 -0.033 0.000 1.100 36 I CA -0.730 60.536 61.300 -0.056 0.000 1.043 36 I CB 1.521 39.475 38.000 -0.076 0.000 1.239 36 I HN 0.325 nan 8.210 nan 0.000 0.420 37 S N 5.236 120.921 115.700 -0.024 0.000 2.513 37 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 37 S C 1.162 175.759 174.600 -0.005 0.000 1.254 37 S CA -0.508 57.685 58.200 -0.011 0.000 1.053 37 S CB 0.659 63.854 63.200 -0.008 0.000 0.958 37 S HN 0.525 nan 8.310 nan 0.000 0.491 38 L N 4.284 125.509 121.223 0.004 0.000 2.141 38 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 38 L C 2.806 179.688 176.870 0.019 0.000 1.094 38 L CA 1.281 56.132 54.840 0.017 0.000 0.763 38 L CB -0.786 41.290 42.059 0.028 0.000 0.908 38 L HN 0.860 nan 8.230 nan 0.000 0.437 39 S N -0.523 115.185 115.700 0.013 0.000 2.368 39 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 39 S C 1.823 176.429 174.600 0.010 0.000 1.030 39 S CA 1.374 59.581 58.200 0.012 0.000 0.999 39 S CB -0.370 62.835 63.200 0.009 0.000 0.844 39 S HN 0.476 nan 8.310 nan 0.000 0.459 40 E N 0.676 120.878 120.200 0.005 0.000 2.077 40 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 40 E C 2.033 178.636 176.600 0.004 0.000 0.989 40 E CA 1.069 57.470 56.400 0.002 0.000 0.800 40 E CB -0.219 29.478 29.700 -0.005 0.000 0.746 40 E HN 0.458 nan 8.360 nan 0.000 0.452 41 L N 0.551 121.778 121.223 0.006 0.000 2.012 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 41 L C 2.453 179.339 176.870 0.027 0.000 1.073 41 L CA 2.206 57.054 54.840 0.012 0.000 0.748 41 L CB -0.870 41.199 42.059 0.016 0.000 0.891 41 L HN 0.068 nan 8.230 nan 0.000 0.431 42 S N -1.126 114.593 115.700 0.032 0.000 2.368 42 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 42 S C 2.005 176.621 174.600 0.026 0.000 1.030 42 S CA 1.533 59.755 58.200 0.036 0.000 0.999 42 S CB -0.529 62.691 63.200 0.034 0.000 0.844 42 S HN 0.419 nan 8.310 nan 0.000 0.459 43 L N 1.894 123.128 121.223 0.019 0.000 2.017 43 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 43 L C 2.434 179.312 176.870 0.014 0.000 1.073 43 L CA 1.844 56.693 54.840 0.014 0.000 0.745 43 L CB -0.717 41.347 42.059 0.009 0.000 0.894 43 L HN 0.236 nan 8.230 nan 0.000 0.432 44 R N -0.916 119.592 120.500 0.013 0.000 2.115 44 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 44 R C 2.320 178.630 176.300 0.017 0.000 1.100 44 R CA 1.238 57.345 56.100 0.012 0.000 0.980 44 R CB -0.318 29.986 30.300 0.007 0.000 0.875 44 R HN 0.637 nan 8.270 nan 0.000 0.445 45 S N -0.886 114.828 115.700 0.024 0.000 2.446 45 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 45 S C 1.574 176.193 174.600 0.030 0.000 1.016 45 S CA 0.610 58.828 58.200 0.031 0.000 0.943 45 S CB 0.406 63.634 63.200 0.045 0.000 0.786 45 S HN 0.451 nan 8.310 nan 0.000 0.508 46 G N 0.941 109.757 108.800 0.027 0.000 2.155 46 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 46 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 46 G C -0.124 174.794 174.900 0.030 0.000 0.983 46 G CA 0.590 45.705 45.100 0.025 0.000 0.676 46 G HN 0.571 nan 8.290 nan 0.000 0.528 47 L N 0.058 121.306 121.223 0.042 0.000 2.334 47 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 47 L C 0.735 177.635 176.870 0.049 0.000 1.036 47 L CA -1.269 53.603 54.840 0.052 0.000 0.807 47 L CB 1.184 43.293 42.059 0.082 0.000 1.231 47 L HN 0.116 nan 8.230 nan 0.000 0.438 48 N N 1.269 119.992 118.700 0.039 0.000 2.412 48 N HA -0.018 4.722 4.740 -0.000 0.000 0.254 48 N C 0.965 176.505 175.510 0.051 0.000 1.232 48 N CA 0.897 53.965 53.050 0.031 0.000 0.880 48 N CB 1.612 40.104 38.487 0.009 0.000 1.076 48 N HN 0.860 nan 8.380 nan 0.000 0.458 49 S N 3.300 119.028 115.700 0.047 0.000 2.400 49 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 49 S C 1.921 176.562 174.600 0.069 0.000 1.025 49 S CA 1.713 59.950 58.200 0.061 0.000 0.993 49 S CB -0.452 62.775 63.200 0.045 0.000 0.808 49 S HN 0.791 nan 8.310 nan 0.000 0.478 50 A N 0.933 123.780 122.820 0.044 0.000 1.997 50 A HA -0.037 4.283 4.320 -0.000 0.000 0.221 50 A C 2.144 179.759 177.584 0.052 0.000 1.172 50 A CA 1.508 53.566 52.037 0.034 0.000 0.645 50 A CB -0.596 18.404 19.000 -0.000 0.000 0.813 50 A HN 0.595 nan 8.150 nan 0.000 0.454 51 L N -0.859 120.404 121.223 0.067 0.000 2.201 51 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 51 L C 2.423 179.423 176.870 0.217 0.000 1.105 51 L CA 0.597 55.500 54.840 0.105 0.000 0.775 51 L CB -0.457 41.702 42.059 0.166 0.000 0.913 51 L HN 0.256 nan 8.230 nan 0.000 0.440 52 V N -0.287 119.771 119.914 0.240 0.000 2.295 52 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 52 V C 2.732 178.983 176.094 0.261 0.000 1.049 52 V CA 1.834 64.346 62.300 0.354 0.000 1.024 52 V CB -0.497 31.485 31.823 0.266 0.000 0.648 52 V HN 0.312 nan 8.190 nan 0.000 0.447 53 K N -1.308 119.183 120.400 0.152 0.000 2.057 53 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 53 K C 1.967 178.583 176.600 0.027 0.000 1.049 53 K CA 1.655 57.998 56.287 0.094 0.000 0.931 53 K CB -0.823 31.718 32.500 0.068 0.000 0.714 53 K HN 0.725 nan 8.250 nan 0.000 0.440 54 Y N 0.005 120.225 120.300 -0.134 0.000 2.081 54 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 54 Y C 2.046 177.719 175.900 -0.379 0.000 1.163 54 Y CA 1.837 59.760 58.100 -0.296 0.000 1.135 54 Y CB -0.421 37.762 38.460 -0.462 0.000 0.970 54 Y HN 0.227 nan 8.280 nan 0.000 0.498 55 Y N -2.111 117.981 120.300 -0.348 0.000 2.314 55 Y HA -0.028 4.522 4.550 0.000 0.000 0.294 55 Y C 1.444 176.871 175.900 -0.789 0.000 1.119 55 Y CA 1.326 58.963 58.100 -0.773 0.000 1.179 55 Y CB -0.345 37.401 38.460 -1.191 0.000 1.025 55 Y HN 0.120 nan 8.280 nan 0.000 0.541 56 F N -2.365 117.653 119.950 0.113 0.000 2.767 56 F HA 0.442 4.969 4.527 -0.000 0.000 0.323 56 F C 1.851 177.666 175.800 0.025 0.000 1.091 56 F CA 0.195 58.233 58.000 0.063 0.000 1.192 56 F CB 0.405 39.448 39.000 0.072 0.000 1.056 56 F HN 0.030 nan 8.300 nan 0.000 0.571 57 G N 1.265 110.142 108.800 0.128 0.000 2.708 57 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.229 57 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.229 57 G C 0.262 175.217 174.900 0.092 0.000 1.236 57 G CA 0.619 45.765 45.100 0.076 0.000 0.749 57 G HN 0.593 nan 8.290 nan 0.000 0.515 58 N N -1.504 117.271 118.700 0.126 0.000 3.378 58 N HA 0.328 5.068 4.740 -0.000 0.000 0.294 58 N C 0.442 176.006 175.510 0.091 0.000 1.544 58 N CA 0.090 53.197 53.050 0.094 0.000 0.872 58 N CB 0.403 38.925 38.487 0.057 0.000 1.670 58 N HN 0.282 nan 8.380 nan 0.000 0.551 59 K N -0.649 119.779 120.400 0.047 0.000 2.097 59 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 59 K C 1.610 178.198 176.600 -0.020 0.000 1.050 59 K CA 1.486 57.778 56.287 0.008 0.000 0.938 59 K CB -0.523 31.976 32.500 -0.001 0.000 0.718 59 K HN 0.536 nan 8.250 nan 0.000 0.442 60 A N 0.875 123.695 122.820 0.000 0.000 1.902 60 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 60 A C 2.356 179.936 177.584 -0.007 0.000 1.181 60 A CA 1.854 53.887 52.037 -0.006 0.000 0.623 60 A CB -1.265 17.740 19.000 0.010 0.000 0.818 60 A HN 0.542 nan 8.150 nan 0.000 0.443 61 G N -0.043 108.776 108.800 0.031 0.000 2.440 61 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 61 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 61 G C 1.509 176.389 174.900 -0.034 0.000 1.154 61 G CA 1.302 46.445 45.100 0.071 0.000 0.767 61 G HN 0.589 nan 8.290 nan 0.000 0.552 62 L N -0.124 120.990 121.223 -0.183 0.000 2.017 62 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 62 L C 2.535 179.148 176.870 -0.428 0.000 1.073 62 L CA 1.461 55.915 54.840 -0.643 0.000 0.745 62 L CB -0.493 41.276 42.059 -0.485 0.000 0.894 62 L HN 0.108 nan 8.230 nan 0.000 0.432 63 L N 0.160 121.246 121.223 -0.228 0.000 2.046 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 63 L C 2.631 179.426 176.870 -0.125 0.000 1.077 63 L CA 1.985 56.724 54.840 -0.168 0.000 0.747 63 L CB -1.142 40.854 42.059 -0.105 0.000 0.896 63 L HN 0.408 nan 8.230 nan 0.000 0.432 64 K N -0.432 119.919 120.400 -0.081 0.000 2.032 64 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 64 K C 2.053 178.632 176.600 -0.035 0.000 1.048 64 K CA 1.473 57.745 56.287 -0.026 0.000 0.927 64 K CB -0.113 32.398 32.500 0.019 0.000 0.712 64 K HN 0.276 nan 8.250 nan 0.000 0.441 65 A N 1.289 124.064 122.820 -0.074 0.000 1.933 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 65 A C 2.028 179.550 177.584 -0.104 0.000 1.175 65 A CA 1.326 53.335 52.037 -0.047 0.000 0.628 65 A CB -0.533 18.450 19.000 -0.029 0.000 0.814 65 A HN 0.414 nan 8.150 nan 0.000 0.444 66 L N -0.842 120.271 121.223 -0.182 0.000 2.056 66 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 66 L C 2.190 178.983 176.870 -0.127 0.000 1.078 66 L CA 1.923 56.665 54.840 -0.163 0.000 0.749 66 L CB -0.620 41.317 42.059 -0.203 0.000 0.901 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 L N -0.281 120.879 121.223 -0.105 0.000 2.017 67 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 67 L C 2.032 178.772 176.870 -0.217 0.000 1.073 67 L CA 1.921 56.695 54.840 -0.110 0.000 0.745 67 L CB -0.998 41.028 42.059 -0.054 0.000 0.894 67 L HN 0.295 nan 8.230 nan 0.000 0.432 68 D N -0.566 119.745 120.400 -0.149 0.000 2.104 68 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 68 D C 2.262 178.454 176.300 -0.180 0.000 0.994 68 D CA 1.394 55.304 54.000 -0.151 0.000 0.830 68 D CB -0.249 40.602 40.800 0.086 0.000 0.959 68 D HN 0.342 nan 8.370 nan 0.000 0.452 69 R N 0.681 121.109 120.500 -0.120 0.000 2.080 69 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 69 R C 0.220 176.403 176.300 -0.195 0.000 1.137 69 R CA 1.212 57.242 56.100 -0.116 0.000 0.943 69 R CB -0.048 30.193 30.300 -0.099 0.000 0.846 69 R HN 0.125 nan 8.270 nan 0.000 0.431 73 N N 1.553 120.232 118.700 -0.035 0.000 2.104 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 73 N C 1.855 177.376 175.510 0.018 0.000 1.024 73 N CA 1.318 54.364 53.050 -0.008 0.000 0.853 73 N CB -0.030 38.439 38.487 -0.029 0.000 1.008 73 N HN 0.227 nan 8.380 nan 0.000 0.424 74 I N 0.225 120.794 120.570 -0.001 0.000 2.179 74 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 74 I C 2.095 178.269 176.117 0.094 0.000 1.088 74 I CA 0.699 62.023 61.300 0.041 0.000 1.357 74 I CB -0.230 37.778 38.000 0.012 0.000 1.051 74 I HN -0.089 nan 8.210 nan 0.000 0.409 75 V N 0.697 120.668 119.914 0.095 0.000 2.295 75 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 75 V C 2.690 178.841 176.094 0.095 0.000 1.049 75 V CA 1.913 64.284 62.300 0.119 0.000 1.024 75 V CB -0.688 31.228 31.823 0.154 0.000 0.648 75 V HN 0.302 nan 8.190 nan 0.000 0.447 76 K N -0.541 119.907 120.400 0.081 0.000 2.074 76 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 76 K C 2.545 179.186 176.600 0.069 0.000 1.048 76 K CA 1.633 57.959 56.287 0.065 0.000 0.926 76 K CB -0.928 31.605 32.500 0.055 0.000 0.713 76 K HN 0.632 nan 8.250 nan 0.000 0.444 77 S N -0.020 115.729 115.700 0.082 0.000 2.371 77 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 77 S C 1.999 176.679 174.600 0.133 0.000 1.029 77 S CA 1.383 59.640 58.200 0.095 0.000 0.978 77 S CB -0.311 62.944 63.200 0.091 0.000 0.833 77 S HN 0.232 nan 8.310 nan 0.000 0.466 78 V N 2.312 122.326 119.914 0.166 0.000 2.295 78 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 78 V C 2.310 178.462 176.094 0.096 0.000 1.049 78 V CA 2.187 64.613 62.300 0.209 0.000 1.024 78 V CB -0.824 31.140 31.823 0.235 0.000 0.648 78 V HN 0.455 nan 8.190 nan 0.000 0.447 79 D N 0.461 120.894 120.400 0.055 0.000 2.104 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 79 D C 2.227 178.537 176.300 0.016 0.000 0.994 79 D CA 1.750 55.756 54.000 0.010 0.000 0.830 79 D CB -0.398 40.413 40.800 0.020 0.000 0.959 79 D HN 0.437 nan 8.370 nan 0.000 0.452 80 A N 0.541 123.387 122.820 0.043 0.000 1.902 80 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 80 A C 2.129 179.746 177.584 0.054 0.000 1.181 80 A CA 1.033 53.096 52.037 0.043 0.000 0.623 80 A CB -0.681 18.349 19.000 0.050 0.000 0.818 80 A HN 0.248 nan 8.150 nan 0.000 0.443 81 L N -0.226 121.051 121.223 0.091 0.000 2.017 81 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 81 L C 2.197 179.125 176.870 0.098 0.000 1.073 81 L CA 1.662 56.578 54.840 0.128 0.000 0.745 81 L CB -0.600 41.597 42.059 0.231 0.000 0.894 81 L HN 0.391 nan 8.230 nan 0.000 0.432 82 L N -0.612 120.624 121.223 0.022 0.000 2.275 82 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 82 L C 2.494 179.339 176.870 -0.043 0.000 1.119 82 L CA 0.849 55.639 54.840 -0.084 0.000 0.790 82 L CB -0.754 41.161 42.059 -0.241 0.000 0.919 82 L HN 0.374 nan 8.230 nan 0.000 0.443 83 A N -0.705 122.107 122.820 -0.013 0.000 2.066 83 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 83 A C 1.172 178.759 177.584 0.005 0.000 1.157 83 A CA 0.529 52.562 52.037 -0.006 0.000 0.670 83 A CB -0.183 18.818 19.000 0.002 0.000 0.804 83 A HN 0.076 nan 8.150 nan 0.000 0.453 84 K N 1.701 122.113 120.400 0.020 0.000 2.163 84 K HA 0.285 4.605 4.320 -0.000 0.000 0.267 84 K C 0.841 177.451 176.600 0.016 0.000 1.098 84 K CA 0.743 57.044 56.287 0.024 0.000 1.062 84 K CB -0.468 32.057 32.500 0.041 0.000 1.033 84 K HN 0.478 nan 8.250 nan 0.000 0.396 85 D N 1.476 121.880 120.400 0.007 0.000 2.378 85 D HA -0.113 4.527 4.640 -0.000 0.000 0.222 85 D C 0.583 176.885 176.300 0.003 0.000 0.980 85 D CA 1.010 55.011 54.000 0.001 0.000 0.907 85 D CB -0.568 40.231 40.800 -0.002 0.000 0.899 85 D HN 0.639 nan 8.370 nan 0.000 0.527 89 P HA 0.016 nan 4.420 nan 0.000 0.216 89 P C 1.412 178.764 177.300 0.087 0.000 1.153 89 P CA 1.369 64.447 63.100 -0.037 0.000 0.848 89 P CB 0.044 31.575 31.700 -0.282 0.000 0.787 90 E N -0.055 120.155 120.200 0.018 0.000 2.077 90 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 90 E C 1.919 178.604 176.600 0.141 0.000 0.989 90 E CA 1.235 57.759 56.400 0.206 0.000 0.800 90 E CB -0.489 29.280 29.700 0.115 0.000 0.746 90 E HN 0.065 nan 8.360 nan 0.000 0.452 91 A N 1.372 124.236 122.820 0.073 0.000 1.902 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 91 A C 2.064 179.686 177.584 0.063 0.000 1.181 91 A CA 1.655 53.723 52.037 0.053 0.000 0.623 91 A CB -0.361 18.658 19.000 0.033 0.000 0.818 91 A HN 0.147 nan 8.150 nan 0.000 0.443 92 K N -1.016 119.439 120.400 0.092 0.000 2.057 92 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 92 K C 1.930 178.533 176.600 0.004 0.000 1.049 92 K CA 1.368 57.722 56.287 0.112 0.000 0.931 92 K CB -0.369 32.270 32.500 0.232 0.000 0.714 92 K HN 0.385 nan 8.250 nan 0.000 0.440 93 L N 1.642 122.873 121.223 0.014 0.000 2.056 93 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 93 L C 2.201 179.030 176.870 -0.069 0.000 1.078 93 L CA 1.516 56.278 54.840 -0.130 0.000 0.749 93 L CB -0.349 41.715 42.059 0.007 0.000 0.901 93 L HN 0.032 nan 8.230 nan 0.000 0.433 94 R N -0.800 119.699 120.500 -0.001 0.000 2.080 94 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 94 R C 2.507 178.789 176.300 -0.031 0.000 1.137 94 R CA 1.974 58.067 56.100 -0.012 0.000 0.943 94 R CB -0.339 29.965 30.300 0.008 0.000 0.846 94 R HN 0.332 nan 8.270 nan 0.000 0.431 95 R N -0.559 119.932 120.500 -0.014 0.000 2.081 95 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 95 R C 2.271 178.551 176.300 -0.032 0.000 1.131 95 R CA 1.889 57.981 56.100 -0.012 0.000 0.960 95 R CB -0.295 30.016 30.300 0.019 0.000 0.856 95 R HN 0.315 nan 8.270 nan 0.000 0.436 96 H N 0.314 119.283 119.070 -0.169 0.000 2.352 96 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 96 H C 1.791 177.020 175.328 -0.166 0.000 1.097 96 H CA 2.301 58.207 56.048 -0.237 0.000 1.311 96 H CB -0.141 29.250 29.762 -0.618 0.000 1.377 96 H HN 0.212 nan 8.280 nan 0.000 0.504 97 I N -0.844 119.579 120.570 -0.245 0.000 2.252 97 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 97 I C 2.721 178.734 176.117 -0.174 0.000 1.102 97 I CA 1.383 62.549 61.300 -0.223 0.000 1.385 97 I CB -0.492 37.440 38.000 -0.112 0.000 1.064 97 I HN 0.298 nan 8.210 nan 0.000 0.414 98 S N 0.852 116.477 115.700 -0.125 0.000 2.370 98 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 98 S C 2.031 176.567 174.600 -0.106 0.000 1.033 98 S CA 1.622 59.767 58.200 -0.091 0.000 1.011 98 S CB -0.124 63.037 63.200 -0.065 0.000 0.852 98 S HN 0.328 nan 8.310 nan 0.000 0.457 99 K N -0.165 120.151 120.400 -0.141 0.000 2.148 99 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 99 K C 2.333 178.826 176.600 -0.178 0.000 1.050 99 K CA 1.238 57.444 56.287 -0.134 0.000 0.942 99 K CB -0.337 32.109 32.500 -0.091 0.000 0.724 99 K HN 0.423 nan 8.250 nan 0.000 0.446 100 C N 0.891 120.038 119.300 -0.255 0.000 2.432 100 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 100 C C 2.425 177.406 174.990 -0.015 0.000 1.249 100 C CA 0.281 59.188 59.018 -0.184 0.000 1.725 100 C CB -0.620 27.029 27.740 -0.153 0.000 2.028 100 C HN 0.427 nan 8.230 nan 0.000 0.477 101 I N 1.374 121.972 120.570 0.046 0.000 2.194 101 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 101 I C 2.123 178.228 176.117 -0.020 0.000 1.093 101 I CA 1.961 63.362 61.300 0.169 0.000 1.355 101 I CB -1.357 36.733 38.000 0.151 0.000 1.046 101 I HN 0.394 nan 8.210 nan 0.000 0.413 102 D N 0.354 120.694 120.400 -0.099 0.000 2.117 102 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 102 D C 2.168 178.351 176.300 -0.194 0.000 0.987 102 D CA 1.419 55.328 54.000 -0.150 0.000 0.829 102 D CB -0.262 40.464 40.800 -0.125 0.000 0.961 102 D HN 0.259 nan 8.370 nan 0.000 0.460 103 T N 0.163 114.586 114.554 -0.220 0.000 2.684 103 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 103 T C 1.717 176.196 174.700 -0.369 0.000 1.036 103 T CA 1.103 63.024 62.100 -0.297 0.000 1.148 103 T CB -0.366 68.247 68.868 -0.425 0.000 0.863 103 T HN 0.195 nan 8.240 nan 0.000 0.436 104 Y N -0.625 119.613 120.300 -0.104 0.000 2.395 104 Y HA 0.102 4.652 4.550 -0.000 0.000 0.293 104 Y C 2.074 177.777 175.900 -0.328 0.000 1.123 104 Y CA -0.265 57.776 58.100 -0.100 0.000 1.227 104 Y CB -0.636 37.899 38.460 0.125 0.000 1.012 104 Y HN 0.309 nan 8.280 nan 0.000 0.552 105 Y N 1.130 121.027 120.300 -0.672 0.000 2.200 105 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 105 Y C 1.728 177.320 175.900 -0.513 0.000 1.137 105 Y CA 1.839 59.417 58.100 -0.870 0.000 1.163 105 Y CB -0.191 37.729 38.460 -0.901 0.000 0.988 105 Y HN 0.025 nan 8.280 nan 0.000 0.518 106 D N -1.065 119.043 120.400 -0.487 0.000 2.149 106 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 106 D C -0.154 175.571 176.300 -0.960 0.000 0.972 106 D CA 1.403 54.912 54.000 -0.818 0.000 0.835 106 D CB -0.172 39.915 40.800 -1.190 0.000 0.966 106 D HN 0.373 nan 8.370 nan 0.000 0.476 107 Y N -0.342 119.759 120.300 -0.332 0.000 2.495 107 Y HA 0.275 4.825 4.550 -0.000 0.000 0.362 107 Y C -1.786 173.746 175.900 -0.613 0.000 0.956 107 Y CA -2.455 55.250 58.100 -0.659 0.000 1.127 107 Y CB 1.038 39.094 38.460 -0.674 0.000 1.173 107 Y HN -0.065 nan 8.280 nan 0.000 0.639 108 P HA -0.184 nan 4.420 nan 0.000 0.223 108 P C 1.046 178.367 177.300 0.035 0.000 1.151 108 P CA 1.292 64.390 63.100 -0.004 0.000 0.787 108 P CB -0.069 31.652 31.700 0.035 0.000 0.788 109 Y N -1.479 118.895 120.300 0.123 0.000 2.616 109 Y HA 0.084 4.634 4.550 0.000 0.000 0.296 109 Y C 1.992 177.956 175.900 0.107 0.000 1.154 109 Y CA -0.355 57.801 58.100 0.093 0.000 1.325 109 Y CB -1.705 36.790 38.460 0.058 0.000 1.007 109 Y HN -0.221 nan 8.280 nan 0.000 0.542 110 L N 1.603 122.795 121.223 -0.050 0.000 1.989 110 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 110 L C 1.894 178.865 176.870 0.167 0.000 1.071 110 L CA 1.874 56.750 54.840 0.061 0.000 0.749 110 L CB -0.996 41.057 42.059 -0.010 0.000 0.890 110 L HN 0.256 nan 8.230 nan 0.000 0.431 111 N N -0.309 118.503 118.700 0.186 0.000 2.120 111 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 111 N C 1.979 177.567 175.510 0.130 0.000 1.024 111 N CA 1.366 54.512 53.050 0.159 0.000 0.852 111 N CB -0.245 38.315 38.487 0.123 0.000 1.003 111 N HN 0.370 nan 8.380 nan 0.000 0.424 112 R N 0.060 120.636 120.500 0.128 0.000 2.092 112 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 112 R C 2.000 178.364 176.300 0.106 0.000 1.119 112 R CA 0.589 56.752 56.100 0.105 0.000 0.970 112 R CB -0.299 30.062 30.300 0.101 0.000 0.864 112 R HN 0.143 nan 8.270 nan 0.000 0.440 113 L N 1.000 122.311 121.223 0.146 0.000 2.072 113 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 113 L C 0.921 177.845 176.870 0.090 0.000 1.079 113 L CA 1.153 56.062 54.840 0.115 0.000 0.752 113 L CB -0.424 41.738 42.059 0.173 0.000 0.906 113 L HN 0.022 nan 8.230 nan 0.000 0.436 117 L N 1.496 122.743 121.223 0.040 0.000 2.109 117 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 117 L C 2.283 179.180 176.870 0.046 0.000 1.086 117 L CA 1.250 56.113 54.840 0.038 0.000 0.760 117 L CB -0.197 41.885 42.059 0.039 0.000 0.910 117 L HN 0.043 nan 8.230 nan 0.000 0.437 118 V N -0.120 119.828 119.914 0.057 0.000 2.358 118 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 118 V C 2.646 178.767 176.094 0.044 0.000 1.047 118 V CA 1.666 64.000 62.300 0.057 0.000 1.035 118 V CB -0.694 31.172 31.823 0.071 0.000 0.658 118 V HN 0.449 nan 8.190 nan 0.000 0.452 119 R N 0.324 120.848 120.500 0.040 0.000 2.103 119 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 119 R C 1.709 178.024 176.300 0.026 0.000 1.142 119 R CA 2.202 58.321 56.100 0.031 0.000 0.960 119 R CB -0.256 30.061 30.300 0.028 0.000 0.858 119 R HN 0.487 nan 8.270 nan 0.000 0.439 120 D N 0.223 120.638 120.400 0.026 0.000 2.349 120 D HA -0.015 4.625 4.640 -0.000 0.000 0.215 120 D C 0.398 176.711 176.300 0.023 0.000 1.016 120 D CA 0.472 54.485 54.000 0.021 0.000 0.870 120 D CB 0.231 41.042 40.800 0.018 0.000 0.917 120 D HN 0.264 nan 8.370 nan 0.000 0.524 121 S N 1.279 116.996 115.700 0.028 0.000 2.585 121 S HA 0.190 4.660 4.470 -0.000 0.000 0.273 121 S C 0.170 174.785 174.600 0.024 0.000 1.339 121 S CA -0.855 57.363 58.200 0.029 0.000 1.028 121 S CB 1.451 64.673 63.200 0.037 0.000 0.906 121 S HN 0.075 nan 8.310 nan 0.000 0.528 122 D N 0.638 121.052 120.400 0.022 0.000 2.451 122 D HA 0.408 5.048 4.640 -0.000 0.000 0.259 122 D C 1.475 177.786 176.300 0.018 0.000 1.201 122 D CA 0.002 54.013 54.000 0.018 0.000 1.028 122 D CB -0.357 40.452 40.800 0.015 0.000 1.095 122 D HN 0.615 nan 8.370 nan 0.000 0.539 123 E N -0.189 120.020 120.200 0.015 0.000 2.058 123 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 123 E C 2.148 178.755 176.600 0.012 0.000 0.997 123 E CA 2.331 58.739 56.400 0.013 0.000 0.801 123 E CB -1.291 28.414 29.700 0.010 0.000 0.746 123 E HN 0.663 nan 8.360 nan 0.000 0.450 124 A N 0.722 123.549 122.820 0.011 0.000 1.908 124 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 124 A C 2.278 179.869 177.584 0.011 0.000 1.181 124 A CA 2.333 54.374 52.037 0.008 0.000 0.627 124 A CB -0.376 18.628 19.000 0.007 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.445 125 E N 0.069 120.280 120.200 0.019 0.000 2.107 125 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 125 E C 1.967 178.588 176.600 0.035 0.000 0.982 125 E CA 1.408 57.825 56.400 0.028 0.000 0.809 125 E CB -0.476 29.244 29.700 0.034 0.000 0.756 125 E HN 0.438 nan 8.360 nan 0.000 0.459 126 A N 1.086 123.927 122.820 0.034 0.000 1.933 126 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 126 A C 2.183 179.786 177.584 0.032 0.000 1.175 126 A CA 1.841 53.903 52.037 0.041 0.000 0.628 126 A CB -0.585 18.437 19.000 0.036 0.000 0.814 126 A HN 0.262 nan 8.150 nan 0.000 0.444 127 K N -0.466 119.944 120.400 0.016 0.000 2.097 127 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 127 K C 2.318 178.907 176.600 -0.017 0.000 1.050 127 K CA 1.177 57.465 56.287 0.002 0.000 0.938 127 K CB -0.211 32.288 32.500 -0.002 0.000 0.718 127 K HN 0.429 nan 8.250 nan 0.000 0.442 128 R N 0.775 121.263 120.500 -0.021 0.000 2.091 128 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 128 R C 2.198 178.432 176.300 -0.110 0.000 1.136 128 R CA 1.564 57.628 56.100 -0.061 0.000 0.959 128 R CB -0.245 30.033 30.300 -0.037 0.000 0.856 128 R HN 0.251 nan 8.270 nan 0.000 0.437 129 I N 0.521 121.082 120.570 -0.016 0.000 2.252 129 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 129 I C 2.573 178.711 176.117 0.034 0.000 1.102 129 I CA 1.139 62.477 61.300 0.063 0.000 1.385 129 I CB -0.347 37.761 38.000 0.180 0.000 1.064 129 I HN 0.270 nan 8.210 nan 0.000 0.414 130 A N 0.655 123.491 122.820 0.026 0.000 1.877 130 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 130 A C 1.981 179.556 177.584 -0.015 0.000 1.186 130 A CA 2.136 54.191 52.037 0.029 0.000 0.620 130 A CB -0.596 18.417 19.000 0.022 0.000 0.822 130 A HN 0.329 nan 8.150 nan 0.000 0.443 131 D N -0.508 119.855 120.400 -0.061 0.000 2.097 131 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 131 D C 2.252 178.465 176.300 -0.145 0.000 0.984 131 D CA 1.277 55.228 54.000 -0.081 0.000 0.826 131 D CB -0.300 40.452 40.800 -0.080 0.000 0.973 131 D HN 0.503 nan 8.370 nan 0.000 0.460 132 Q N -0.906 118.707 119.800 -0.311 0.000 2.212 132 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 132 Q C 1.357 177.097 176.000 -0.433 0.000 0.950 132 Q CA 0.944 56.440 55.803 -0.512 0.000 0.863 132 Q CB 0.152 28.302 28.738 -0.979 0.000 0.944 132 Q HN 0.449 nan 8.270 nan 0.000 0.465 133 Y N -0.890 119.427 120.300 0.028 0.000 2.817 133 Y HA 0.150 4.700 4.550 -0.000 0.000 0.257 133 Y C 2.081 177.997 175.900 0.027 0.000 1.055 133 Y CA -0.231 57.887 58.100 0.030 0.000 1.319 133 Y CB -0.405 38.076 38.460 0.034 0.000 1.481 133 Y HN -0.149 nan 8.280 nan 0.000 0.471 134 L N -0.319 121.013 121.223 0.182 0.000 2.072 134 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 134 L C 2.122 179.073 176.870 0.134 0.000 1.079 134 L CA 1.112 56.032 54.840 0.133 0.000 0.752 134 L CB -0.653 41.505 42.059 0.166 0.000 0.906 134 L HN 0.210 nan 8.230 nan 0.000 0.436 135 L N -0.193 121.092 121.223 0.104 0.000 2.017 135 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 135 L C -0.110 176.801 176.870 0.069 0.000 1.073 135 L CA 1.502 56.394 54.840 0.087 0.000 0.745 135 L CB -1.651 40.429 42.059 0.035 0.000 0.894 135 L HN 0.180 nan 8.230 nan 0.000 0.432 136 P HA -0.212 nan 4.420 nan 0.000 0.216 136 P C 1.902 179.231 177.300 0.048 0.000 1.150 136 P CA 1.495 64.620 63.100 0.042 0.000 0.843 136 P CB 0.064 31.794 31.700 0.050 0.000 0.787 137 L N -1.915 119.326 121.223 0.031 0.000 2.056 137 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 137 L C 2.699 179.540 176.870 -0.048 0.000 1.078 137 L CA 1.418 56.262 54.840 0.007 0.000 0.749 137 L CB -0.957 41.045 42.059 -0.095 0.000 0.901 137 L HN 0.162 nan 8.230 nan 0.000 0.433 138 H N -0.003 119.004 119.070 -0.107 0.000 2.353 138 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 138 H C 2.424 177.777 175.328 0.042 0.000 1.090 138 H CA 1.225 57.203 56.048 -0.116 0.000 1.327 138 H CB -0.012 29.632 29.762 -0.196 0.000 1.383 138 H HN 0.292 nan 8.280 nan 0.000 0.508 139 R N 0.462 121.039 120.500 0.128 0.000 2.091 139 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 139 R C 2.530 178.853 176.300 0.038 0.000 1.136 139 R CA 1.016 57.160 56.100 0.072 0.000 0.959 139 R CB -0.290 30.029 30.300 0.031 0.000 0.856 139 R HN 0.222 nan 8.270 nan 0.000 0.437 140 A N 0.407 123.243 122.820 0.027 0.000 1.908 140 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 140 A C 1.815 179.324 177.584 -0.124 0.000 1.181 140 A CA 1.306 53.261 52.037 -0.136 0.000 0.627 140 A CB -0.645 18.314 19.000 -0.068 0.000 0.818 140 A HN 0.311 nan 8.150 nan 0.000 0.445 141 Y N 0.588 120.933 120.300 0.074 0.000 2.263 141 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 141 Y C 2.439 178.464 175.900 0.208 0.000 1.130 141 Y CA 1.355 59.622 58.100 0.278 0.000 1.179 141 Y CB -0.269 38.387 38.460 0.327 0.000 0.998 141 Y HN 0.322 nan 8.280 nan 0.000 0.532 142 N N 0.087 118.944 118.700 0.262 0.000 2.137 142 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 142 N C 1.986 177.553 175.510 0.095 0.000 1.017 142 N CA 1.365 54.514 53.050 0.164 0.000 0.859 142 N CB -0.332 38.220 38.487 0.108 0.000 1.002 142 N HN 0.369 nan 8.380 nan 0.000 0.428 143 R N -0.298 120.201 120.500 -0.002 0.000 2.055 143 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 143 R C 1.962 178.244 176.300 -0.029 0.000 1.135 143 R CA 0.822 56.872 56.100 -0.083 0.000 0.959 143 R CB -0.264 29.902 30.300 -0.224 0.000 0.854 143 R HN -0.003 nan 8.270 nan 0.000 0.431 144 F N 1.105 121.052 119.950 -0.006 0.000 2.085 144 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 144 F C 2.219 178.118 175.800 0.164 0.000 1.096 144 F CA 1.218 59.226 58.000 0.013 0.000 1.227 144 F CB -0.411 38.503 39.000 -0.142 0.000 0.983 144 F HN 0.104 nan 8.300 nan 0.000 0.482 145 I N -0.534 120.244 120.570 0.346 0.000 2.277 145 I HA -0.055 4.115 4.170 -0.000 0.000 0.243 145 I C 2.801 179.067 176.117 0.250 0.000 1.094 145 I CA 1.486 62.976 61.300 0.317 0.000 1.393 145 I CB -2.128 35.981 38.000 0.183 0.000 1.078 145 I HN 0.145 nan 8.210 nan 0.000 0.417 146 G N 0.585 109.474 108.800 0.149 0.000 2.432 146 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 146 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 146 G C 1.560 176.480 174.900 0.034 0.000 1.135 146 G CA 0.429 45.577 45.100 0.080 0.000 0.767 146 G HN 0.442 nan 8.290 nan 0.000 0.550 147 E N -0.022 120.194 120.200 0.027 0.000 2.106 147 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 147 E C 2.724 179.249 176.600 -0.125 0.000 0.984 147 E CA 0.584 56.965 56.400 -0.032 0.000 0.806 147 E CB -0.166 29.522 29.700 -0.020 0.000 0.750 147 E HN 0.409 nan 8.360 nan 0.000 0.458 148 G N 0.602 109.281 108.800 -0.200 0.000 2.430 148 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 148 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 148 G C 1.693 176.376 174.900 -0.362 0.000 1.146 148 G CA 0.122 44.812 45.100 -0.683 0.000 0.793 148 G HN 0.085 nan 8.290 nan 0.000 0.537 149 V N 0.762 120.640 119.914 -0.060 0.000 2.358 149 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 149 V C 3.044 179.118 176.094 -0.034 0.000 1.047 149 V CA 2.079 64.385 62.300 0.009 0.000 1.035 149 V CB -0.258 31.606 31.823 0.069 0.000 0.658 149 V HN 0.325 nan 8.190 nan 0.000 0.452 150 K N -0.071 120.303 120.400 -0.045 0.000 2.155 150 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 150 K C 2.123 178.683 176.600 -0.068 0.000 1.052 150 K CA 0.988 57.249 56.287 -0.044 0.000 0.948 150 K CB -0.788 31.691 32.500 -0.034 0.000 0.728 150 K HN 0.655 nan 8.250 nan 0.000 0.448 151 A N -0.246 122.507 122.820 -0.112 0.000 2.235 151 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 151 A C 1.818 179.329 177.584 -0.121 0.000 1.172 151 A CA 0.935 52.897 52.037 -0.124 0.000 0.786 151 A CB -0.713 18.186 19.000 -0.169 0.000 0.804 151 A HN 0.720 nan 8.150 nan 0.000 0.479 152 G N -1.474 107.262 108.800 -0.108 0.000 2.162 152 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 152 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 152 G C 1.072 175.919 174.900 -0.088 0.000 0.976 152 G CA 1.022 46.077 45.100 -0.075 0.000 0.655 152 G HN 1.512 nan 8.290 nan 0.000 0.533 153 V N -3.880 115.926 119.914 -0.180 0.000 2.992 153 V HA 0.613 4.732 4.120 -0.000 0.000 0.250 153 V C 0.928 177.032 176.094 0.017 0.000 1.090 153 V CA 0.456 62.650 62.300 -0.177 0.000 1.101 153 V CB -0.314 31.314 31.823 -0.325 0.000 0.743 153 V HN 0.251 nan 8.190 nan 0.000 0.468 154 F N 1.535 121.458 119.950 -0.046 0.000 2.443 154 F HA 0.668 5.195 4.527 -0.000 0.000 0.335 154 F C 0.875 176.646 175.800 -0.049 0.000 1.104 154 F CA -2.130 55.833 58.000 -0.062 0.000 1.013 154 F CB 0.899 39.845 39.000 -0.090 0.000 1.136 154 F HN -0.030 nan 8.300 nan 0.000 0.470 155 R N 2.991 123.579 120.500 0.148 0.000 2.678 155 R HA 0.040 4.380 4.340 -0.000 0.000 0.264 155 R C -2.276 174.056 176.300 0.053 0.000 0.995 155 R CA -1.006 55.135 56.100 0.069 0.000 1.098 155 R CB -0.242 30.072 30.300 0.023 0.000 0.949 155 R HN 0.262 nan 8.270 nan 0.000 0.422 156 P HA 0.051 nan 4.420 nan 0.000 0.269 156 P C -0.591 176.721 177.300 0.021 0.000 1.263 156 P CA 0.415 63.537 63.100 0.036 0.000 0.813 156 P CB 0.001 31.721 31.700 0.034 0.000 0.868 157 I N -0.211 120.364 120.570 0.007 0.000 3.042 157 I HA 0.563 4.733 4.170 -0.000 0.000 0.310 157 I C -0.496 175.653 176.117 0.052 0.000 1.117 157 I CA -1.433 59.873 61.300 0.010 0.000 1.003 157 I CB 2.276 40.246 38.000 -0.049 0.000 1.228 157 I HN -0.056 nan 8.210 nan 0.000 0.443 158 N N 3.719 122.480 118.700 0.103 0.000 2.405 158 N HA 0.281 5.021 4.740 -0.000 0.000 0.260 158 N C -1.982 173.667 175.510 0.231 0.000 1.152 158 N CA -1.798 51.341 53.050 0.148 0.000 0.948 158 N CB 1.222 39.799 38.487 0.150 0.000 1.111 158 N HN 0.445 nan 8.380 nan 0.000 0.485 159 P HA -0.084 nan 4.420 nan 0.000 0.218 159 P C 1.009 178.562 177.300 0.421 0.000 1.149 159 P CA 1.047 64.368 63.100 0.368 0.000 0.817 159 P CB 0.469 32.358 31.700 0.314 0.000 0.785 160 Q N -0.614 119.374 119.800 0.313 0.000 2.123 160 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 160 Q C 2.289 178.527 176.000 0.397 0.000 0.966 160 Q CA 1.084 57.069 55.803 0.303 0.000 0.845 160 Q CB -0.984 27.873 28.738 0.199 0.000 0.907 160 Q HN 0.353 nan 8.270 nan 0.000 0.439 161 L N -0.405 121.049 121.223 0.386 0.000 2.093 161 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 161 L C 2.290 179.415 176.870 0.424 0.000 1.085 161 L CA 0.810 55.911 54.840 0.434 0.000 0.755 161 L CB -0.518 41.714 42.059 0.288 0.000 0.904 161 L HN 0.079 nan 8.230 nan 0.000 0.435 162 F N 0.151 120.236 119.950 0.224 0.000 2.216 162 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 162 F C 2.524 178.398 175.800 0.124 0.000 1.085 162 F CA 1.164 59.278 58.000 0.189 0.000 1.326 162 F CB -0.498 38.631 39.000 0.216 0.000 1.027 162 F HN 0.028 nan 8.300 nan 0.000 0.497 163 Y N -0.096 120.075 120.300 -0.215 0.000 2.151 163 Y HA -0.325 4.224 4.550 -0.000 0.000 0.284 163 Y C 1.880 177.381 175.900 -0.665 0.000 1.166 163 Y CA 2.242 59.832 58.100 -0.851 0.000 1.163 163 Y CB -0.889 36.935 38.460 -1.060 0.000 0.974 163 Y HN 0.057 nan 8.280 nan 0.000 0.511 164 F N -0.577 119.306 119.950 -0.111 0.000 2.206 164 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 164 F C 2.438 178.136 175.800 -0.170 0.000 1.090 164 F CA 1.576 59.500 58.000 -0.127 0.000 1.323 164 F CB -1.229 37.805 39.000 0.057 0.000 1.028 164 F HN -0.091 nan 8.300 nan 0.000 0.492 165 T N 0.028 114.582 114.554 0.001 0.000 2.652 165 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 165 T C 2.256 176.838 174.700 -0.197 0.000 1.039 165 T CA 1.717 63.785 62.100 -0.052 0.000 1.153 165 T CB -0.725 68.152 68.868 0.015 0.000 0.863 165 T HN 0.039 nan 8.240 nan 0.000 0.428 166 V N 2.089 121.741 119.914 -0.436 0.000 2.244 166 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 166 V C 3.070 179.020 176.094 -0.240 0.000 1.042 166 V CA 2.250 64.327 62.300 -0.372 0.000 1.006 166 V CB -1.349 30.213 31.823 -0.435 0.000 0.641 166 V HN 0.750 nan 8.190 nan 0.000 0.446 167 T N -1.573 112.767 114.554 -0.358 0.000 2.867 167 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 167 T C 1.930 176.483 174.700 -0.245 0.000 1.057 167 T CA 1.385 63.333 62.100 -0.253 0.000 1.136 167 T CB -0.631 67.955 68.868 -0.470 0.000 0.874 167 T HN 0.467 nan 8.240 nan 0.000 0.466 168 G N 1.373 110.069 108.800 -0.173 0.000 2.404 168 G HA2 0.092 4.052 3.960 -0.000 0.000 0.215 168 G HA3 0.092 4.052 3.960 -0.000 0.000 0.215 168 G C 1.937 176.794 174.900 -0.070 0.000 1.174 168 G CA 0.788 45.829 45.100 -0.099 0.000 0.780 168 G HN 0.712 nan 8.290 nan 0.000 0.537 169 A N 1.246 124.040 122.820 -0.044 0.000 1.883 169 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 169 A C 2.826 180.486 177.584 0.126 0.000 1.186 169 A CA 2.479 54.529 52.037 0.022 0.000 0.624 169 A CB -0.885 18.097 19.000 -0.029 0.000 0.822 169 A HN 0.814 nan 8.150 nan 0.000 0.444 170 A N -0.301 122.565 122.820 0.076 0.000 1.898 170 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 170 A C 1.985 179.760 177.584 0.318 0.000 1.181 170 A CA 1.901 54.094 52.037 0.261 0.000 0.620 170 A CB -0.570 18.600 19.000 0.284 0.000 0.819 170 A HN 0.652 nan 8.150 nan 0.000 0.442 171 D N -0.635 119.654 120.400 -0.186 0.000 2.123 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 171 D C 2.125 178.387 176.300 -0.063 0.000 0.976 171 D CA 1.331 55.081 54.000 -0.417 0.000 0.831 171 D CB -0.114 40.115 40.800 -0.952 0.000 0.974 171 D HN 0.281 nan 8.370 nan 0.000 0.469 172 R N -0.327 120.136 120.500 -0.061 0.000 2.091 172 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 172 R C 2.259 178.480 176.300 -0.132 0.000 1.136 172 R CA 1.099 57.156 56.100 -0.071 0.000 0.959 172 R CB -1.136 29.140 30.300 -0.040 0.000 0.856 172 R HN 0.171 nan 8.270 nan 0.000 0.437 173 F N -0.400 119.221 119.950 -0.548 0.000 2.216 173 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 173 F C 1.190 176.569 175.800 -0.701 0.000 1.085 173 F CA 1.305 58.759 58.000 -0.910 0.000 1.326 173 F CB -0.128 37.732 39.000 -1.899 0.000 1.027 173 F HN 0.012 nan 8.300 nan 0.000 0.497 174 F N -0.615 119.289 119.950 -0.075 0.000 2.374 174 F HA 0.022 4.549 4.527 -0.000 0.000 0.291 174 F C 2.731 178.476 175.800 -0.091 0.000 1.084 174 F CA 0.921 58.869 58.000 -0.087 0.000 1.413 174 F CB -1.394 37.649 39.000 0.072 0.000 1.099 174 F HN -0.079 nan 8.300 nan 0.000 0.534 175 S N 0.223 115.969 115.700 0.077 0.000 2.474 175 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 175 S C 1.867 176.451 174.600 -0.028 0.000 0.997 175 S CA 0.635 58.851 58.200 0.027 0.000 0.949 175 S CB -0.696 62.508 63.200 0.006 0.000 0.766 175 S HN 0.207 nan 8.310 nan 0.000 0.517 176 A N 1.492 124.258 122.820 -0.091 0.000 2.278 176 A HA 0.268 4.588 4.320 -0.000 0.000 0.212 176 A C 2.020 179.535 177.584 -0.115 0.000 1.213 176 A CA -0.111 51.864 52.037 -0.103 0.000 0.840 176 A CB -0.503 18.418 19.000 -0.130 0.000 0.866 176 A HN 0.342 nan 8.150 nan 0.000 0.489 177 R N 0.128 120.562 120.500 -0.111 0.000 2.083 177 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 177 R C 1.893 178.174 176.300 -0.032 0.000 1.137 177 R CA 1.963 58.001 56.100 -0.103 0.000 0.951 177 R CB -0.789 29.475 30.300 -0.061 0.000 0.851 177 R HN 0.600 nan 8.270 nan 0.000 0.434 178 L N 0.621 121.847 121.223 0.005 0.000 2.012 178 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 178 L C 2.360 179.285 176.870 0.092 0.000 1.073 178 L CA 1.473 56.358 54.840 0.075 0.000 0.748 178 L CB -0.260 41.822 42.059 0.039 0.000 0.891 178 L HN -0.018 nan 8.230 nan 0.000 0.431 179 V N 0.130 120.045 119.914 0.002 0.000 2.343 179 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 179 V C 2.402 178.504 176.094 0.013 0.000 1.051 179 V CA 1.967 64.253 62.300 -0.023 0.000 1.036 179 V CB -0.468 31.331 31.823 -0.039 0.000 0.654 179 V HN 0.428 nan 8.190 nan 0.000 0.451 180 L N -0.287 120.960 121.223 0.039 0.000 2.201 180 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 180 L C 2.517 179.443 176.870 0.094 0.000 1.105 180 L CA 1.240 56.156 54.840 0.126 0.000 0.775 180 L CB -0.542 41.535 42.059 0.029 0.000 0.913 180 L HN 0.276 nan 8.230 nan 0.000 0.440 181 K N -0.377 120.048 120.400 0.042 0.000 2.007 181 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 181 K C 2.196 178.786 176.600 -0.017 0.000 1.047 181 K CA 1.531 57.823 56.287 0.008 0.000 0.937 181 K CB -0.300 32.190 32.500 -0.016 0.000 0.718 181 K HN 0.263 nan 8.250 nan 0.000 0.438 182 H N -0.910 118.114 119.070 -0.077 0.000 2.353 182 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 182 H C 2.072 177.296 175.328 -0.173 0.000 1.090 182 H CA 1.790 57.776 56.048 -0.104 0.000 1.327 182 H CB -0.020 29.680 29.762 -0.103 0.000 1.383 182 H HN 0.291 nan 8.280 nan 0.000 0.508 183 C N -0.345 118.867 119.300 -0.147 0.000 2.492 183 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 183 C C 1.780 176.369 174.990 -0.669 0.000 1.335 183 C CA 0.238 58.941 59.018 -0.525 0.000 1.734 183 C CB -0.750 26.476 27.740 -0.858 0.000 2.027 183 C HN 0.352 nan 8.230 nan 0.000 0.496 184 F N -0.363 119.585 119.950 -0.003 0.000 2.798 184 F HA 0.242 4.769 4.527 0.000 0.000 0.328 184 F C 0.694 176.479 175.800 -0.024 0.000 1.098 184 F CA -0.144 57.847 58.000 -0.016 0.000 1.172 184 F CB -0.456 38.531 39.000 -0.023 0.000 1.072 184 F HN -0.019 nan 8.300 nan 0.000 0.555 185 D N 1.946 122.398 120.400 0.088 0.000 2.751 185 D HA -0.256 4.384 4.640 -0.000 0.000 0.233 185 D C 0.183 176.510 176.300 0.046 0.000 1.149 185 D CA 0.782 54.803 54.000 0.036 0.000 0.682 185 D CB -0.664 40.151 40.800 0.024 0.000 1.068 185 D HN 0.489 nan 8.370 nan 0.000 0.429 186 Q N 0.573 120.411 119.800 0.063 0.000 2.331 186 Q HA 0.384 4.724 4.340 -0.000 0.000 0.267 186 Q C -1.462 174.527 176.000 -0.018 0.000 1.006 186 Q CA -0.847 54.974 55.803 0.030 0.000 0.818 186 Q CB 1.304 30.069 28.738 0.044 0.000 1.276 186 Q HN 0.135 nan 8.270 nan 0.000 0.450 187 D N 2.604 122.987 120.400 -0.029 0.000 2.453 187 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 187 D C 0.669 176.935 176.300 -0.057 0.000 1.088 187 D CA -0.310 53.663 54.000 -0.044 0.000 0.854 187 D CB 1.618 42.408 40.800 -0.015 0.000 1.076 187 D HN 0.678 nan 8.370 nan 0.000 0.533 188 T N 1.035 115.492 114.554 -0.162 0.000 3.067 188 T HA 0.043 4.393 4.350 -0.000 0.000 0.261 188 T C 1.546 176.339 174.700 0.155 0.000 1.110 188 T CA 0.177 62.134 62.100 -0.239 0.000 1.113 188 T CB -0.121 68.177 68.868 -0.949 0.000 0.917 188 T HN 0.368 nan 8.240 nan 0.000 0.499 189 L N 3.326 124.611 121.223 0.104 0.000 2.919 189 L HA 0.288 4.628 4.340 -0.000 0.000 0.242 189 L C 0.457 177.420 176.870 0.156 0.000 1.366 189 L CA -0.419 54.458 54.840 0.062 0.000 1.212 189 L CB -1.048 40.913 42.059 -0.163 0.000 1.604 189 L HN 0.429 nan 8.230 nan 0.000 0.433 190 T N -6.078 108.676 114.554 0.333 0.000 2.907 190 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 190 T C 0.784 175.668 174.700 0.306 0.000 1.043 190 T CA -0.864 61.402 62.100 0.276 0.000 1.003 190 T CB 2.079 71.034 68.868 0.145 0.000 1.084 190 T HN 0.150 nan 8.240 nan 0.000 0.483 191 E N 0.216 120.525 120.200 0.182 0.000 2.110 191 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 191 E C 2.259 178.881 176.600 0.037 0.000 0.988 191 E CA 1.128 57.547 56.400 0.031 0.000 0.804 191 E CB -0.038 29.668 29.700 0.011 0.000 0.745 191 E HN 0.613 nan 8.360 nan 0.000 0.458 192 Q N 0.904 120.750 119.800 0.077 0.000 2.050 192 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 192 Q C 2.232 178.304 176.000 0.120 0.000 0.980 192 Q CA 0.993 56.841 55.803 0.075 0.000 0.840 192 Q CB -0.474 28.303 28.738 0.066 0.000 0.898 192 Q HN 0.443 nan 8.270 nan 0.000 0.424 193 L N 0.066 121.400 121.223 0.186 0.000 2.056 193 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 193 L C 3.062 180.191 176.870 0.432 0.000 1.078 193 L CA 1.878 56.902 54.840 0.307 0.000 0.749 193 L CB -0.692 41.563 42.059 0.327 0.000 0.901 193 L HN 0.351 nan 8.230 nan 0.000 0.433 194 R N 0.494 121.241 120.500 0.411 0.000 2.094 194 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 194 R C 1.771 178.217 176.300 0.243 0.000 1.137 194 R CA 2.312 58.667 56.100 0.424 0.000 0.943 194 R CB -0.231 29.967 30.300 -0.170 0.000 0.850 194 R HN 0.308 nan 8.270 nan 0.000 0.433 195 D N -0.345 120.108 120.400 0.087 0.000 2.183 195 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 195 D C 1.858 178.193 176.300 0.060 0.000 0.969 195 D CA 1.159 55.182 54.000 0.038 0.000 0.842 195 D CB -0.244 40.554 40.800 -0.003 0.000 0.957 195 D HN 0.191 nan 8.370 nan 0.000 0.484 196 S N -0.641 115.108 115.700 0.083 0.000 2.356 196 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 196 S C 1.995 176.622 174.600 0.046 0.000 1.032 196 S CA 0.746 58.979 58.200 0.055 0.000 1.005 196 S CB -0.392 62.838 63.200 0.050 0.000 0.867 196 S HN 0.256 nan 8.310 nan 0.000 0.449 197 Y N 2.495 122.722 120.300 -0.121 0.000 2.293 197 Y HA 0.066 4.616 4.550 -0.000 0.000 0.291 197 Y C 2.496 178.381 175.900 -0.025 0.000 1.137 197 Y CA 1.629 59.577 58.100 -0.254 0.000 1.202 197 Y CB -0.436 37.699 38.460 -0.543 0.000 0.990 197 Y HN 0.218 nan 8.280 nan 0.000 0.537 198 R N 0.032 120.550 120.500 0.029 0.000 2.062 198 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 198 R C 2.197 178.453 176.300 -0.075 0.000 1.136 198 R CA 1.901 57.983 56.100 -0.030 0.000 0.948 198 R CB -0.310 29.998 30.300 0.014 0.000 0.845 198 R HN 0.245 nan 8.270 nan 0.000 0.430 199 E N -0.610 119.572 120.200 -0.031 0.000 2.058 199 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 199 E C 1.760 178.339 176.600 -0.035 0.000 0.997 199 E CA 1.725 58.110 56.400 -0.026 0.000 0.801 199 E CB -0.824 28.876 29.700 -0.001 0.000 0.746 199 E HN 0.674 nan 8.360 nan 0.000 0.450 200 H N 0.408 119.395 119.070 -0.137 0.000 2.289 200 H HA -0.145 4.411 4.556 -0.000 0.000 0.296 200 H C 2.222 177.442 175.328 -0.180 0.000 1.091 200 H CA 2.577 58.531 56.048 -0.156 0.000 1.274 200 H CB -0.494 29.137 29.762 -0.217 0.000 1.364 200 H HN 0.249 nan 8.280 nan 0.000 0.490 201 T N -0.012 114.321 114.554 -0.368 0.000 2.701 201 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 201 T C 2.297 176.885 174.700 -0.186 0.000 1.040 201 T CA 1.420 63.289 62.100 -0.384 0.000 1.147 201 T CB -0.604 67.968 68.868 -0.493 0.000 0.865 201 T HN 0.153 nan 8.240 nan 0.000 0.426 202 V N 2.349 122.176 119.914 -0.144 0.000 2.252 202 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 202 V C 2.420 178.472 176.094 -0.069 0.000 1.056 202 V CA 2.030 64.278 62.300 -0.086 0.000 1.022 202 V CB -0.718 31.064 31.823 -0.070 0.000 0.641 202 V HN 0.412 nan 8.190 nan 0.000 0.445 203 D N -0.728 119.626 120.400 -0.077 0.000 2.104 203 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 203 D C 1.869 178.123 176.300 -0.076 0.000 0.994 203 D CA 1.529 55.490 54.000 -0.065 0.000 0.830 203 D CB -0.405 40.362 40.800 -0.054 0.000 0.959 203 D HN 0.453 nan 8.370 nan 0.000 0.452 204 F N 1.058 120.861 119.950 -0.246 0.000 2.102 204 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 204 F C 1.228 176.952 175.800 -0.127 0.000 1.105 204 F CA 0.669 58.531 58.000 -0.230 0.000 1.239 204 F CB 0.046 38.811 39.000 -0.391 0.000 0.991 204 F HN -0.207 nan 8.300 nan 0.000 0.474 208 G N 0.037 108.656 108.800 -0.302 0.000 2.471 208 G HA2 0.118 4.078 3.960 -0.000 0.000 0.219 208 G HA3 0.118 4.078 3.960 -0.000 0.000 0.219 208 G C 1.233 176.056 174.900 -0.129 0.000 1.125 208 G CA 1.751 46.711 45.100 -0.234 0.000 0.775 208 G HN 0.579 nan 8.290 nan 0.000 0.548 209 I N -0.147 120.335 120.570 -0.146 0.000 3.526 209 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 209 I C 0.771 176.842 176.117 -0.078 0.000 1.229 209 I CA -0.603 60.555 61.300 -0.237 0.000 1.408 209 I CB 0.167 37.839 38.000 -0.547 0.000 1.127 209 I HN -0.112 nan 8.210 nan 0.000 0.439 210 L N 1.960 123.198 121.223 0.025 0.000 2.410 210 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 210 L C 0.515 177.485 176.870 0.167 0.000 1.144 210 L CA -0.394 54.524 54.840 0.130 0.000 0.863 210 L CB 0.439 42.532 42.059 0.056 0.000 1.140 210 L HN 0.157 nan 8.230 nan 0.000 0.463 211 A N 3.301 126.197 122.820 0.126 0.000 2.401 211 A HA 0.457 4.777 4.320 -0.000 0.000 0.259 211 A C -0.072 177.463 177.584 -0.082 0.000 1.103 211 A CA -0.033 52.067 52.037 0.104 0.000 0.789 211 A CB -0.182 18.863 19.000 0.075 0.000 1.035 211 A HN 0.956 nan 8.150 nan 0.000 0.491 212 H N 0.000 119.070 119.070 -0.000 0.000 2.539 212 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 212 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 212 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496