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 2xrx_1_B DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.626 175.800 -0.289 0.000 0.967 8 F CA 0.000 57.949 58.000 -0.086 0.000 1.383 8 F CB 0.000 38.885 39.000 -0.191 0.000 1.145 9 F N 1.001 121.032 119.950 0.135 0.000 2.390 9 F HA 0.264 4.773 4.527 -0.029 0.000 0.281 9 F C 1.248 177.101 175.800 0.089 0.000 1.016 9 F CA 0.815 58.850 58.000 0.058 0.000 1.286 9 F CB -0.073 38.844 39.000 -0.137 0.000 1.134 9 F HN -0.058 nan 8.300 nan 0.000 0.597 10 K N 0.121 120.693 120.400 0.286 0.000 0.820 10 K HA -0.202 4.099 4.320 -0.032 0.000 0.789 10 K C -0.557 176.161 176.600 0.197 0.000 2.208 10 K CA 0.566 56.969 56.287 0.193 0.000 1.494 10 K CB -1.838 30.732 32.500 0.117 0.000 2.681 10 K HN 0.088 nan 8.250 nan 0.000 0.276 11 T N 1.332 115.977 114.554 0.152 0.000 2.905 11 T HA 0.081 4.412 4.350 -0.032 0.000 0.299 11 T C 0.149 174.955 174.700 0.177 0.000 1.024 11 T CA 0.236 62.444 62.100 0.180 0.000 1.151 11 T CB -0.108 68.832 68.868 0.121 0.000 0.987 11 T HN 0.345 nan 8.240 nan 0.000 0.535 12 F N 2.754 122.794 119.950 0.149 0.000 2.578 12 F HA 0.061 4.570 4.527 -0.031 0.000 0.376 12 F C 1.033 176.856 175.800 0.038 0.000 1.085 12 F CA -0.353 57.736 58.000 0.149 0.000 1.260 12 F CB 0.284 39.425 39.000 0.235 0.000 1.095 12 F HN 0.561 nan 8.300 nan 0.000 0.573 13 E N 7.512 127.312 120.200 -0.668 0.000 1.892 13 E HA 0.005 4.336 4.350 -0.032 0.000 0.271 13 E C -0.989 175.307 176.600 -0.506 0.000 1.146 13 E CA -0.391 55.651 56.400 -0.597 0.000 1.096 13 E CB -0.073 29.351 29.700 -0.460 0.000 1.155 13 E HN 0.541 nan 8.360 nan 0.000 0.458 14 W N 3.472 124.734 121.300 -0.063 0.000 2.158 14 W HA 0.266 4.906 4.660 -0.032 0.000 0.339 14 W C -2.209 174.332 176.519 0.036 0.000 1.294 14 W CA -2.394 55.016 57.345 0.108 0.000 1.231 14 W CB -0.413 29.178 29.460 0.218 0.000 1.143 14 W HN 0.156 nan 8.180 nan 0.000 0.571 15 P HA 0.018 nan 4.420 nan 0.000 0.275 15 P C 0.794 178.260 177.300 0.277 0.000 1.228 15 P CA 0.213 63.423 63.100 0.182 0.000 0.786 15 P CB 1.531 33.326 31.700 0.157 0.000 0.927 16 S N 2.203 118.008 115.700 0.175 0.000 2.368 16 S HA -0.162 4.289 4.470 -0.032 0.000 0.225 16 S C 0.941 175.635 174.600 0.157 0.000 1.030 16 S CA 0.798 59.111 58.200 0.188 0.000 0.999 16 S CB -0.486 62.778 63.200 0.107 0.000 0.844 16 S HN 0.557 nan 8.310 nan 0.000 0.459 17 K N 2.393 122.863 120.400 0.117 0.000 2.310 17 K HA 0.486 4.787 4.320 -0.032 0.000 0.290 17 K C -0.297 176.365 176.600 0.103 0.000 1.077 17 K CA -0.221 56.121 56.287 0.093 0.000 0.922 17 K CB 0.378 32.921 32.500 0.071 0.000 1.057 17 K HN 0.385 nan 8.250 nan 0.000 0.479 18 A N 3.644 126.517 122.820 0.088 0.000 2.477 18 A HA 0.374 4.675 4.320 -0.032 0.000 0.246 18 A C 0.154 177.771 177.584 0.055 0.000 1.078 18 A CA -0.125 51.957 52.037 0.076 0.000 0.770 18 A CB 0.335 19.361 19.000 0.042 0.000 1.011 18 A HN 0.915 nan 8.150 nan 0.000 0.494 19 A N 2.398 125.248 122.820 0.051 0.000 2.555 19 A HA 0.471 4.772 4.320 -0.032 0.000 0.233 19 A C 1.139 178.725 177.584 0.002 0.000 1.060 19 A CA 0.349 52.399 52.037 0.021 0.000 0.759 19 A CB -0.427 18.566 19.000 -0.012 0.000 0.995 19 A HN 1.940 nan 8.150 nan 0.000 0.506 20 G N 0.011 108.810 108.800 -0.003 0.000 2.647 20 G HA2 0.285 4.226 3.960 -0.032 0.000 0.234 20 G HA3 0.285 4.226 3.960 -0.032 0.000 0.234 20 G C 0.873 175.763 174.900 -0.016 0.000 1.252 20 G CA -0.219 44.879 45.100 -0.003 0.000 0.846 20 G HN 0.762 nan 8.290 nan 0.000 0.589 21 L N 0.421 121.641 121.223 -0.006 0.000 2.141 21 L HA -0.068 4.253 4.340 -0.032 0.000 0.209 21 L C 2.730 179.594 176.870 -0.011 0.000 1.094 21 L CA 1.357 56.193 54.840 -0.007 0.000 0.763 21 L CB -0.432 41.628 42.059 0.003 0.000 0.908 21 L HN 0.593 nan 8.230 nan 0.000 0.437 22 E N 0.650 120.844 120.200 -0.009 0.000 2.047 22 E HA -0.225 4.106 4.350 -0.032 0.000 0.191 22 E C 1.991 178.578 176.600 -0.022 0.000 0.987 22 E CA 0.917 57.313 56.400 -0.006 0.000 0.799 22 E CB -0.528 29.173 29.700 0.002 0.000 0.752 22 E HN 0.207 nan 8.360 nan 0.000 0.449 23 L N 0.827 122.019 121.223 -0.052 0.000 2.093 23 L HA -0.159 4.162 4.340 -0.032 0.000 0.208 23 L C 2.349 179.125 176.870 -0.158 0.000 1.085 23 L CA 1.759 56.525 54.840 -0.123 0.000 0.755 23 L CB -0.488 41.450 42.059 -0.202 0.000 0.904 23 L HN 0.070 nan 8.230 nan 0.000 0.435 24 Q N -0.040 119.695 119.800 -0.108 0.000 2.050 24 Q HA -0.257 4.064 4.340 -0.032 0.000 0.202 24 Q C 2.194 178.142 176.000 -0.087 0.000 0.980 24 Q CA 2.274 58.020 55.803 -0.095 0.000 0.840 24 Q CB -0.575 28.134 28.738 -0.049 0.000 0.898 24 Q HN 0.665 nan 8.270 nan 0.000 0.424 25 N N -0.481 118.188 118.700 -0.050 0.000 2.244 25 N HA -0.161 4.560 4.740 -0.032 0.000 0.183 25 N C 1.372 176.859 175.510 -0.039 0.000 1.016 25 N CA 1.150 54.181 53.050 -0.031 0.000 0.866 25 N CB 0.076 38.566 38.487 0.005 0.000 0.980 25 N HN 0.404 nan 8.380 nan 0.000 0.430 26 E N 0.295 120.482 120.200 -0.021 0.000 2.072 26 E HA -0.115 4.216 4.350 -0.032 0.000 0.191 26 E C 2.007 178.586 176.600 -0.034 0.000 0.985 26 E CA 0.706 57.149 56.400 0.071 0.000 0.801 26 E CB 0.138 29.952 29.700 0.190 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.452 27 I N 1.291 121.691 120.570 -0.284 0.000 2.353 27 I HA -0.181 3.970 4.170 -0.032 0.000 0.248 27 I C 2.072 177.998 176.117 -0.320 0.000 1.119 27 I CA 1.311 62.303 61.300 -0.514 0.000 1.417 27 I CB -0.904 36.790 38.000 -0.510 0.000 1.078 27 I HN 0.150 nan 8.210 nan 0.000 0.421 28 E N 0.410 120.456 120.200 -0.255 0.000 2.047 28 E HA -0.215 4.116 4.350 -0.032 0.000 0.191 28 E C 2.170 178.297 176.600 -0.789 0.000 0.987 28 E CA 0.905 57.031 56.400 -0.456 0.000 0.799 28 E CB -0.022 29.454 29.700 -0.373 0.000 0.752 28 E HN 0.431 nan 8.360 nan 0.000 0.449 29 Q N -0.016 119.557 119.800 -0.379 0.000 2.170 29 Q HA -0.177 4.144 4.340 -0.032 0.000 0.203 29 Q C 2.030 178.014 176.000 -0.027 0.000 0.976 29 Q CA 0.972 56.691 55.803 -0.139 0.000 0.858 29 Q CB -0.403 28.358 28.738 0.038 0.000 0.907 29 Q HN 0.295 nan 8.270 nan 0.000 0.433 30 F N 0.553 120.398 119.950 -0.176 0.000 2.069 30 F HA -0.280 4.228 4.527 -0.031 0.000 0.298 30 F C 1.847 177.579 175.800 -0.113 0.000 1.113 30 F CA 1.386 59.300 58.000 -0.144 0.000 1.214 30 F CB -0.443 38.383 39.000 -0.291 0.000 0.978 30 F HN -0.017 nan 8.300 nan 0.000 0.474 31 Y N -0.779 119.410 120.300 -0.186 0.000 2.293 31 Y HA -0.212 4.320 4.550 -0.030 0.000 0.291 31 Y C 2.334 178.225 175.900 -0.014 0.000 1.137 31 Y CA 1.324 59.313 58.100 -0.185 0.000 1.202 31 Y CB -1.271 37.152 38.460 -0.061 0.000 0.990 31 Y HN 0.132 nan 8.280 nan 0.000 0.537 32 Y N -0.472 119.890 120.300 0.103 0.000 2.242 32 Y HA -0.121 4.410 4.550 -0.031 0.000 0.291 32 Y C 2.371 178.276 175.900 0.007 0.000 1.137 32 Y CA 0.538 58.674 58.100 0.060 0.000 1.181 32 Y CB -0.937 37.562 38.460 0.066 0.000 0.989 32 Y HN 0.046 nan 8.280 nan 0.000 0.527 33 R N 0.079 120.645 120.500 0.110 0.000 2.062 33 R HA -0.129 4.192 4.340 -0.032 0.000 0.229 33 R C 2.254 178.529 176.300 -0.042 0.000 1.128 33 R CA 1.282 57.396 56.100 0.024 0.000 0.960 33 R CB -0.332 29.970 30.300 0.003 0.000 0.855 33 R HN 0.355 nan 8.270 nan 0.000 0.432 34 E N 0.835 120.935 120.200 -0.167 0.000 2.085 34 E HA -0.220 4.111 4.350 -0.032 0.000 0.194 34 E C 1.896 178.459 176.600 -0.062 0.000 0.994 34 E CA 1.311 57.636 56.400 -0.124 0.000 0.801 34 E CB -0.023 29.519 29.700 -0.264 0.000 0.743 34 E HN 0.358 nan 8.360 nan 0.000 0.453 35 A N 1.091 123.882 122.820 -0.049 0.000 1.908 35 A HA -0.221 4.080 4.320 -0.032 0.000 0.218 35 A C 2.162 179.716 177.584 -0.050 0.000 1.181 35 A CA 1.412 53.393 52.037 -0.094 0.000 0.627 35 A CB -0.518 18.522 19.000 0.068 0.000 0.818 35 A HN 0.263 nan 8.150 nan 0.000 0.445 36 Q N -0.343 119.477 119.800 0.033 0.000 2.096 36 Q HA -0.129 4.192 4.340 -0.032 0.000 0.204 36 Q C 2.193 178.245 176.000 0.086 0.000 0.982 36 Q CA 1.403 57.267 55.803 0.102 0.000 0.850 36 Q CB -0.416 28.369 28.738 0.078 0.000 0.901 36 Q HN 0.756 nan 8.270 nan 0.000 0.422 37 L N -0.101 121.124 121.223 0.003 0.000 2.056 37 L HA -0.181 4.140 4.340 -0.032 0.000 0.207 37 L C 2.450 179.224 176.870 -0.161 0.000 1.078 37 L CA 0.824 55.647 54.840 -0.029 0.000 0.749 37 L CB -0.492 41.592 42.059 0.041 0.000 0.901 37 L HN 0.181 nan 8.230 nan 0.000 0.433 38 L N -0.470 120.595 121.223 -0.263 0.000 2.093 38 L HA -0.189 4.132 4.340 -0.032 0.000 0.208 38 L C 2.030 178.750 176.870 -0.251 0.000 1.085 38 L CA 0.967 55.549 54.840 -0.429 0.000 0.755 38 L CB -0.482 41.139 42.059 -0.731 0.000 0.904 38 L HN 0.266 nan 8.230 nan 0.000 0.435 39 D N -1.579 118.741 120.400 -0.134 0.000 2.277 39 D HA -0.100 4.521 4.640 -0.032 0.000 0.208 39 D C 1.627 177.765 176.300 -0.270 0.000 0.962 39 D CA 1.047 54.980 54.000 -0.112 0.000 0.865 39 D CB 0.001 40.764 40.800 -0.063 0.000 0.939 39 D HN 0.375 nan 8.370 nan 0.000 0.510 40 H N -0.019 118.975 119.070 -0.127 0.000 2.542 40 H HA 0.292 4.831 4.556 -0.030 0.000 0.283 40 H C 0.157 175.362 175.328 -0.204 0.000 1.059 40 H CA -0.035 55.941 56.048 -0.120 0.000 1.162 40 H CB 0.553 30.265 29.762 -0.083 0.000 1.539 40 H HN 0.004 nan 8.280 nan 0.000 0.543 41 R N -0.229 120.085 120.500 -0.310 0.000 3.651 41 R HA -0.152 4.169 4.340 -0.032 0.000 0.292 41 R C 0.180 176.073 176.300 -0.678 0.000 1.161 41 R CA 0.522 56.206 56.100 -0.694 0.000 0.787 41 R CB -1.955 28.189 30.300 -0.261 0.000 1.249 41 R HN 0.263 nan 8.270 nan 0.000 0.476 42 A N 0.373 122.933 122.820 -0.433 0.000 3.004 42 A HA 0.327 4.628 4.320 -0.032 0.000 0.286 42 A C 0.679 178.189 177.584 -0.124 0.000 1.632 42 A CA -0.360 51.564 52.037 -0.188 0.000 1.339 42 A CB -0.380 18.582 19.000 -0.062 0.000 1.136 42 A HN 0.435 nan 8.150 nan 0.000 0.577 43 Y N 0.097 120.441 120.300 0.074 0.000 2.243 43 Y HA -0.114 4.416 4.550 -0.033 0.000 0.293 43 Y C 2.286 178.299 175.900 0.189 0.000 1.124 43 Y CA 1.227 59.382 58.100 0.092 0.000 1.159 43 Y CB 0.206 38.669 38.460 0.005 0.000 1.008 43 Y HN 0.522 nan 8.280 nan 0.000 0.527 44 E N 0.175 120.551 120.200 0.294 0.000 2.150 44 E HA -0.155 4.176 4.350 -0.032 0.000 0.193 44 E C 2.336 179.086 176.600 0.249 0.000 0.985 44 E CA 0.960 57.527 56.400 0.278 0.000 0.814 44 E CB -0.250 29.571 29.700 0.203 0.000 0.752 44 E HN 0.461 nan 8.360 nan 0.000 0.466 45 A N 0.300 123.230 122.820 0.183 0.000 1.930 45 A HA -0.155 4.146 4.320 -0.032 0.000 0.217 45 A C 1.947 179.619 177.584 0.146 0.000 1.175 45 A CA 1.129 53.244 52.037 0.130 0.000 0.627 45 A CB -0.849 18.202 19.000 0.085 0.000 0.815 45 A HN 0.427 nan 8.150 nan 0.000 0.443 46 W N -0.665 120.644 121.300 0.016 0.000 2.453 46 W HA -0.070 4.574 4.660 -0.028 0.000 0.289 46 W C 1.677 178.210 176.519 0.023 0.000 1.215 46 W CA 1.341 58.675 57.345 -0.020 0.000 1.297 46 W CB -0.355 29.053 29.460 -0.085 0.000 1.113 46 W HN 0.323 nan 8.180 nan 0.000 0.551 47 F N 1.596 121.514 119.950 -0.054 0.000 2.269 47 F HA -0.070 4.438 4.527 -0.032 0.000 0.301 47 F C 2.157 177.834 175.800 -0.205 0.000 1.082 47 F CA 2.021 59.871 58.000 -0.250 0.000 1.360 47 F CB -0.763 38.245 39.000 0.013 0.000 1.041 47 F HN -0.077 nan 8.300 nan 0.000 0.512 48 A N 0.492 123.232 122.820 -0.134 0.000 2.076 48 A HA -0.125 4.176 4.320 -0.032 0.000 0.220 48 A C 2.155 179.596 177.584 -0.238 0.000 1.160 48 A CA 1.633 53.574 52.037 -0.159 0.000 0.653 48 A CB -1.123 17.867 19.000 -0.016 0.000 0.801 48 A HN 0.524 nan 8.150 nan 0.000 0.455 49 L N -0.565 120.473 121.223 -0.308 0.000 2.313 49 L HA 0.065 4.386 4.340 -0.032 0.000 0.214 49 L C 0.199 176.909 176.870 -0.267 0.000 1.119 49 L CA -0.022 54.681 54.840 -0.228 0.000 0.809 49 L CB -0.462 41.466 42.059 -0.217 0.000 0.933 49 L HN 0.267 nan 8.230 nan 0.000 0.449 50 L N 0.838 121.791 121.223 -0.449 0.000 2.315 50 L HA 0.174 4.495 4.340 -0.032 0.000 0.283 50 L C -0.149 176.595 176.870 -0.211 0.000 1.089 50 L CA -0.519 54.121 54.840 -0.333 0.000 0.833 50 L CB 0.190 41.970 42.059 -0.464 0.000 1.170 50 L HN 0.003 nan 8.230 nan 0.000 0.442 51 D N 2.834 123.153 120.400 -0.137 0.000 2.361 51 D HA 0.018 4.639 4.640 -0.032 0.000 0.239 51 D C 1.068 177.200 176.300 -0.280 0.000 1.200 51 D CA -0.184 53.707 54.000 -0.182 0.000 0.915 51 D CB 1.037 41.774 40.800 -0.105 0.000 1.170 51 D HN 0.339 nan 8.370 nan 0.000 0.444 52 K N 0.658 120.810 120.400 -0.413 0.000 2.209 52 K HA -0.112 4.189 4.320 -0.032 0.000 0.204 52 K C 0.748 177.254 176.600 -0.157 0.000 1.048 52 K CA 0.905 56.894 56.287 -0.497 0.000 0.940 52 K CB -0.035 32.254 32.500 -0.352 0.000 0.729 52 K HN 0.506 nan 8.250 nan 0.000 0.451 53 D N 0.114 120.467 120.400 -0.079 0.000 2.427 53 D HA 0.004 4.625 4.640 -0.032 0.000 0.224 53 D C 0.564 176.905 176.300 0.069 0.000 1.157 53 D CA -0.407 53.594 54.000 0.002 0.000 0.828 53 D CB -0.603 40.187 40.800 -0.016 0.000 0.974 53 D HN 0.074 nan 8.370 nan 0.000 0.498 54 I N 1.010 121.643 120.570 0.105 0.000 2.710 54 I HA -0.032 4.119 4.170 -0.032 0.000 0.286 54 I C -0.254 176.034 176.117 0.285 0.000 1.181 54 I CA 0.114 61.522 61.300 0.179 0.000 1.430 54 I CB 0.473 38.579 38.000 0.177 0.000 1.367 54 I HN 0.098 nan 8.210 nan 0.000 0.577 55 H N 7.555 126.731 119.070 0.177 0.000 2.792 55 H HA 0.181 4.718 4.556 -0.031 0.000 0.298 55 H C -1.746 173.763 175.328 0.302 0.000 1.042 55 H CA -0.800 55.373 56.048 0.210 0.000 1.300 55 H CB 0.793 30.629 29.762 0.123 0.000 1.431 55 H HN 0.656 nan 8.280 nan 0.000 0.496 56 Y N 6.678 127.039 120.300 0.100 0.000 2.454 56 Y HA 0.210 4.740 4.550 -0.033 0.000 0.345 56 Y C -1.666 174.294 175.900 0.100 0.000 0.970 56 Y CA -0.659 57.505 58.100 0.106 0.000 1.204 56 Y CB 0.126 38.691 38.460 0.176 0.000 1.122 56 Y HN 0.488 nan 8.280 nan 0.000 0.514 57 F N 7.903 127.653 119.950 -0.332 0.000 2.529 57 F HA 0.571 5.081 4.527 -0.029 0.000 0.320 57 F C -1.340 174.397 175.800 -0.104 0.000 1.118 57 F CA -1.568 56.305 58.000 -0.211 0.000 0.915 57 F CB 1.639 40.426 39.000 -0.355 0.000 1.161 57 F HN 0.471 nan 8.300 nan 0.000 0.445 58 M N 10.040 129.360 119.600 -0.468 0.000 2.031 58 M HA 0.437 4.898 4.480 -0.032 0.000 0.273 58 M C -2.871 173.085 176.300 -0.574 0.000 0.904 58 M CA -1.847 53.195 55.300 -0.430 0.000 0.963 58 M CB 1.554 34.149 32.600 -0.009 0.000 1.707 58 M HN 0.255 nan 8.290 nan 0.000 0.427 59 P HA 0.230 nan 4.420 nan 0.000 0.274 59 P C -0.944 176.297 177.300 -0.099 0.000 1.256 59 P CA -0.326 62.526 63.100 -0.412 0.000 0.795 59 P CB 0.756 32.395 31.700 -0.100 0.000 1.038 60 L N 0.448 121.605 121.223 -0.109 0.000 2.418 60 L HA 0.441 4.762 4.340 -0.032 0.000 0.265 60 L C 1.196 178.071 176.870 0.007 0.000 1.143 60 L CA -0.290 54.480 54.840 -0.116 0.000 0.809 60 L CB 0.089 42.038 42.059 -0.182 0.000 1.124 60 L HN 0.360 nan 8.230 nan 0.000 0.456 61 R N 0.375 120.858 120.500 -0.028 0.000 2.599 61 R HA 0.557 4.878 4.340 -0.032 0.000 0.295 61 R C -0.896 175.316 176.300 -0.147 0.000 0.963 61 R CA -0.384 55.592 56.100 -0.207 0.000 0.883 61 R CB 1.984 32.136 30.300 -0.247 0.000 1.171 61 R HN 0.839 nan 8.270 nan 0.000 0.450 62 T N -0.236 114.205 114.554 -0.188 0.000 2.924 62 T HA 0.422 4.754 4.350 -0.032 0.000 0.291 62 T C -0.420 174.209 174.700 -0.118 0.000 1.045 62 T CA -1.093 60.937 62.100 -0.117 0.000 1.015 62 T CB 1.387 70.203 68.868 -0.088 0.000 1.103 62 T HN 0.391 nan 8.240 nan 0.000 0.496 63 N N 2.481 121.134 118.700 -0.078 0.000 2.411 63 N HA 0.304 5.025 4.740 -0.032 0.000 0.259 63 N C -0.471 175.005 175.510 -0.057 0.000 1.103 63 N CA -0.393 52.618 53.050 -0.066 0.000 0.954 63 N CB 0.587 39.046 38.487 -0.047 0.000 1.085 63 N HN 0.401 nan 8.380 nan 0.000 0.485 64 R N 1.720 122.184 120.500 -0.060 0.000 2.686 64 R HA 0.430 4.751 4.340 -0.032 0.000 0.283 64 R C 0.275 176.554 176.300 -0.034 0.000 0.978 64 R CA -0.806 55.266 56.100 -0.047 0.000 0.897 64 R CB 1.433 31.698 30.300 -0.058 0.000 1.192 64 R HN 0.392 nan 8.270 nan 0.000 0.457 65 M N 2.628 122.214 119.600 -0.023 0.000 2.248 65 M HA 0.096 4.557 4.480 -0.032 0.000 0.337 65 M C 1.944 178.237 176.300 -0.013 0.000 1.121 65 M CA 0.191 55.481 55.300 -0.016 0.000 1.155 65 M CB -0.019 32.575 32.600 -0.010 0.000 1.514 65 M HN 0.582 nan 8.290 nan 0.000 0.452 66 I N 1.825 122.390 120.570 -0.007 0.000 2.181 66 I HA -0.406 3.745 4.170 -0.032 0.000 0.247 66 I C 2.852 178.969 176.117 0.002 0.000 1.081 66 I CA 2.339 63.638 61.300 -0.001 0.000 1.340 66 I CB -0.692 37.310 38.000 0.003 0.000 1.036 66 I HN 0.875 nan 8.210 nan 0.000 0.417 67 R N 0.893 121.394 120.500 0.001 0.000 2.152 67 R HA -0.087 4.234 4.340 -0.032 0.000 0.232 67 R C 1.578 177.881 176.300 0.005 0.000 1.117 67 R CA 1.698 57.800 56.100 0.005 0.000 0.981 67 R CB -1.213 29.090 30.300 0.005 0.000 0.870 67 R HN 0.559 nan 8.270 nan 0.000 0.451 68 E N -0.584 119.614 120.200 -0.002 0.000 2.609 68 E HA 0.199 4.530 4.350 -0.032 0.000 0.208 68 E C 1.416 178.004 176.600 -0.020 0.000 1.013 68 E CA 0.097 56.493 56.400 -0.006 0.000 1.093 68 E CB 0.798 30.492 29.700 -0.009 0.000 1.129 68 E HN 0.553 nan 8.360 nan 0.000 0.450 69 G N 0.956 109.748 108.800 -0.013 0.000 2.471 69 G HA2 -0.318 3.623 3.960 -0.032 0.000 0.219 69 G HA3 -0.318 3.623 3.960 -0.032 0.000 0.219 69 G C 1.460 176.340 174.900 -0.033 0.000 1.125 69 G CA 1.018 46.106 45.100 -0.020 0.000 0.775 69 G HN 0.436 nan 8.290 nan 0.000 0.548 70 E N 0.522 120.706 120.200 -0.028 0.000 2.338 70 E HA 0.164 4.495 4.350 -0.032 0.000 0.197 70 E C 2.035 178.507 176.600 -0.213 0.000 1.007 70 E CA 0.787 57.151 56.400 -0.061 0.000 0.849 70 E CB -0.396 29.320 29.700 0.027 0.000 0.774 70 E HN 0.507 nan 8.360 nan 0.000 0.506 71 L N -0.233 120.902 121.223 -0.146 0.000 2.628 71 L HA 0.198 4.519 4.340 -0.032 0.000 0.229 71 L C 2.309 179.079 176.870 -0.166 0.000 1.137 71 L CA 0.285 55.029 54.840 -0.161 0.000 0.909 71 L CB 0.361 42.385 42.059 -0.059 0.000 1.137 71 L HN 0.360 nan 8.230 nan 0.000 0.470 72 E N 0.804 120.895 120.200 -0.181 0.000 2.058 72 E HA -0.174 4.157 4.350 -0.032 0.000 0.194 72 E C -0.080 176.334 176.600 -0.310 0.000 0.997 72 E CA 1.248 57.504 56.400 -0.241 0.000 0.801 72 E CB 0.144 29.680 29.700 -0.273 0.000 0.746 72 E HN 0.336 nan 8.360 nan 0.000 0.450 73 Y N 0.829 121.070 120.300 -0.099 0.000 2.352 73 Y HA 0.145 4.676 4.550 -0.032 0.000 0.326 73 Y C 0.549 176.463 175.900 0.023 0.000 1.166 73 Y CA -0.714 57.397 58.100 0.018 0.000 1.182 73 Y CB 1.513 40.119 38.460 0.242 0.000 1.216 73 Y HN -0.020 nan 8.280 nan 0.000 0.474 74 S N 0.884 116.756 115.700 0.287 0.000 2.579 74 S HA 0.479 4.930 4.470 -0.032 0.000 0.275 74 S C 0.491 175.378 174.600 0.478 0.000 1.345 74 S CA -0.502 57.867 58.200 0.281 0.000 1.031 74 S CB 0.798 64.114 63.200 0.193 0.000 0.892 74 S HN 0.915 nan 8.310 nan 0.000 0.529 75 G N 0.400 109.468 108.800 0.446 0.000 2.588 75 G HA2 0.327 4.268 3.960 -0.032 0.000 0.281 75 G HA3 0.327 4.268 3.960 -0.032 0.000 0.281 75 G C 0.434 175.530 174.900 0.326 0.000 1.236 75 G CA -0.209 45.163 45.100 0.453 0.000 0.969 75 G HN 0.840 nan 8.290 nan 0.000 0.504 76 D N -1.703 118.792 120.400 0.159 0.000 2.348 76 D HA -0.099 4.522 4.640 -0.032 0.000 0.216 76 D C 1.501 177.841 176.300 0.067 0.000 0.970 76 D CA 0.855 54.883 54.000 0.047 0.000 0.889 76 D CB 0.076 40.818 40.800 -0.097 0.000 0.912 76 D HN 0.512 nan 8.370 nan 0.000 0.524 77 Q N -0.119 119.733 119.800 0.086 0.000 2.198 77 Q HA 0.137 4.458 4.340 -0.032 0.000 0.209 77 Q C -0.448 175.614 176.000 0.103 0.000 0.848 77 Q CA -0.300 55.548 55.803 0.076 0.000 0.974 77 Q CB 0.798 29.562 28.738 0.044 0.000 1.115 77 Q HN 0.216 nan 8.270 nan 0.000 0.494 78 D N 0.076 120.565 120.400 0.148 0.000 2.437 78 D HA 0.282 4.903 4.640 -0.032 0.000 0.259 78 D C 0.186 176.569 176.300 0.139 0.000 1.118 78 D CA -0.522 53.560 54.000 0.137 0.000 1.017 78 D CB 1.160 42.054 40.800 0.158 0.000 1.120 78 D HN 0.006 nan 8.370 nan 0.000 0.541 79 L N 0.213 121.488 121.223 0.087 0.000 2.476 79 L HA 0.403 4.724 4.340 -0.032 0.000 0.264 79 L C 0.532 177.421 176.870 0.033 0.000 1.224 79 L CA 0.161 55.034 54.840 0.054 0.000 0.821 79 L CB 0.329 42.390 42.059 0.003 0.000 1.101 79 L HN 0.444 nan 8.230 nan 0.000 0.488 80 A N -0.468 122.342 122.820 -0.017 0.000 2.583 80 A HA 0.444 4.745 4.320 -0.032 0.000 0.289 80 A C 0.127 177.563 177.584 -0.245 0.000 1.151 80 A CA -0.614 51.348 52.037 -0.125 0.000 0.695 80 A CB 0.882 19.931 19.000 0.081 0.000 1.290 80 A HN 0.770 nan 8.150 nan 0.000 0.419 81 H N -0.617 118.371 119.070 -0.136 0.000 2.372 81 H HA 0.196 4.734 4.556 -0.029 0.000 0.301 81 H C -0.529 174.495 175.328 -0.507 0.000 1.065 81 H CA 1.483 57.347 56.048 -0.307 0.000 1.364 81 H CB 0.047 29.628 29.762 -0.303 0.000 1.406 81 H HN 0.467 nan 8.280 nan 0.000 0.521 82 F N 0.378 120.394 119.950 0.110 0.000 2.556 82 F HA 0.291 4.798 4.527 -0.033 0.000 0.314 82 F C -0.377 175.574 175.800 0.251 0.000 1.106 82 F CA -0.909 57.206 58.000 0.193 0.000 0.911 82 F CB 2.499 41.676 39.000 0.296 0.000 1.190 82 F HN -0.180 nan 8.300 nan 0.000 0.448 83 D N 3.027 123.737 120.400 0.516 0.000 2.381 83 D HA 0.177 4.798 4.640 -0.032 0.000 0.245 83 D C -1.078 175.501 176.300 0.464 0.000 1.297 83 D CA -0.163 54.167 54.000 0.551 0.000 0.931 83 D CB 0.783 41.892 40.800 0.515 0.000 1.334 83 D HN 0.424 nan 8.370 nan 0.000 0.535 84 E N 0.697 121.188 120.200 0.486 0.000 2.299 84 E HA 0.504 4.835 4.350 -0.032 0.000 0.265 84 E C 0.393 177.242 176.600 0.414 0.000 0.911 84 E CA -0.679 55.975 56.400 0.424 0.000 0.789 84 E CB 1.914 31.870 29.700 0.428 0.000 1.246 84 E HN 0.427 nan 8.360 nan 0.000 0.427 85 T N -2.987 111.760 114.554 0.320 0.000 2.870 85 T HA 0.214 4.545 4.350 -0.032 0.000 0.277 85 T C 1.039 175.913 174.700 0.291 0.000 1.000 85 T CA -0.558 61.716 62.100 0.290 0.000 0.982 85 T CB 1.184 70.186 68.868 0.225 0.000 1.249 85 T HN 0.548 nan 8.240 nan 0.000 0.589 86 H N -0.230 118.952 119.070 0.187 0.000 2.421 86 H HA -0.041 4.497 4.556 -0.031 0.000 0.298 86 H C 1.860 177.373 175.328 0.309 0.000 1.087 86 H CA 2.120 58.291 56.048 0.205 0.000 1.330 86 H CB 0.211 30.035 29.762 0.103 0.000 1.388 86 H HN 0.870 nan 8.280 nan 0.000 0.526 87 E N -0.064 120.295 120.200 0.265 0.000 2.028 87 E HA -0.133 4.198 4.350 -0.032 0.000 0.191 87 E C 2.237 178.941 176.600 0.173 0.000 0.988 87 E CA 1.896 58.421 56.400 0.209 0.000 0.799 87 E CB 0.062 29.869 29.700 0.179 0.000 0.755 87 E HN 0.577 nan 8.360 nan 0.000 0.447 88 T N -0.764 113.893 114.554 0.171 0.000 2.833 88 T HA -0.139 4.192 4.350 -0.032 0.000 0.269 88 T C 1.923 176.708 174.700 0.142 0.000 1.054 88 T CA 0.970 63.161 62.100 0.151 0.000 1.135 88 T CB -0.099 68.876 68.868 0.178 0.000 0.869 88 T HN 0.027 nan 8.240 nan 0.000 0.466 89 M N 0.247 119.952 119.600 0.175 0.000 2.159 89 M HA 0.042 4.503 4.480 -0.032 0.000 0.263 89 M C 2.171 178.492 176.300 0.035 0.000 1.063 89 M CA 1.312 56.715 55.300 0.172 0.000 1.110 89 M CB -1.239 31.501 32.600 0.232 0.000 1.374 89 M HN 0.418 nan 8.290 nan 0.000 0.411 90 Y N 0.903 121.074 120.300 -0.216 0.000 2.242 90 Y HA -0.057 4.474 4.550 -0.031 0.000 0.291 90 Y C 2.264 177.968 175.900 -0.326 0.000 1.137 90 Y CA 1.592 59.303 58.100 -0.648 0.000 1.181 90 Y CB -0.816 37.240 38.460 -0.672 0.000 0.989 90 Y HN 0.250 nan 8.280 nan 0.000 0.527 91 G N 0.330 109.004 108.800 -0.209 0.000 2.476 91 G HA2 -0.313 3.628 3.960 -0.032 0.000 0.218 91 G HA3 -0.313 3.628 3.960 -0.032 0.000 0.218 91 G C 1.775 176.541 174.900 -0.223 0.000 1.164 91 G CA 1.129 46.109 45.100 -0.199 0.000 0.768 91 G HN 0.402 nan 8.290 nan 0.000 0.560 92 R N -0.254 120.181 120.500 -0.108 0.000 2.120 92 R HA 0.017 4.338 4.340 -0.032 0.000 0.234 92 R C 2.423 178.673 176.300 -0.083 0.000 1.123 92 R CA 0.916 57.010 56.100 -0.010 0.000 0.975 92 R CB -0.263 30.161 30.300 0.206 0.000 0.866 92 R HN 0.311 nan 8.270 nan 0.000 0.446 93 I N 0.626 121.025 120.570 -0.285 0.000 2.353 93 I HA -0.163 3.988 4.170 -0.032 0.000 0.248 93 I C 2.236 178.059 176.117 -0.489 0.000 1.119 93 I CA 1.210 62.262 61.300 -0.413 0.000 1.417 93 I CB -0.832 36.850 38.000 -0.531 0.000 1.078 93 I HN 0.141 nan 8.210 nan 0.000 0.421 94 R N 0.817 120.923 120.500 -0.657 0.000 2.073 94 R HA -0.177 4.144 4.340 -0.032 0.000 0.234 94 R C 2.367 178.487 176.300 -0.299 0.000 1.134 94 R CA 1.372 57.178 56.100 -0.490 0.000 0.952 94 R CB -0.184 29.827 30.300 -0.481 0.000 0.850 94 R HN 0.267 nan 8.270 nan 0.000 0.433 95 K N 0.436 120.680 120.400 -0.260 0.000 2.026 95 K HA -0.111 4.190 4.320 -0.032 0.000 0.208 95 K C 1.913 178.380 176.600 -0.222 0.000 1.048 95 K CA 1.280 57.442 56.287 -0.209 0.000 0.929 95 K CB -0.141 32.264 32.500 -0.159 0.000 0.713 95 K HN 0.086 nan 8.250 nan 0.000 0.439 96 V N 1.469 121.231 119.914 -0.254 0.000 2.871 96 V HA -0.125 3.977 4.120 -0.032 0.000 0.256 96 V C 1.829 177.771 176.094 -0.253 0.000 1.082 96 V CA 2.216 64.329 62.300 -0.311 0.000 1.105 96 V CB -0.217 31.296 31.823 -0.518 0.000 0.713 96 V HN 0.650 nan 8.190 nan 0.000 0.473 97 T N -3.019 111.412 114.554 -0.204 0.000 3.081 97 T HA 0.123 4.454 4.350 -0.032 0.000 0.250 97 T C 1.085 175.729 174.700 -0.094 0.000 1.100 97 T CA 0.669 62.722 62.100 -0.078 0.000 1.038 97 T CB -0.049 68.797 68.868 -0.036 0.000 0.962 97 T HN 0.343 nan 8.240 nan 0.000 0.516 98 S N 1.074 116.681 115.700 -0.154 0.000 2.564 98 S HA 0.097 4.548 4.470 -0.032 0.000 0.278 98 S C 0.897 175.380 174.600 -0.195 0.000 1.333 98 S CA -0.544 57.550 58.200 -0.177 0.000 1.048 98 S CB 0.330 63.394 63.200 -0.227 0.000 0.900 98 S HN 0.245 nan 8.310 nan 0.000 0.505 99 D N 2.265 122.559 120.400 -0.177 0.000 2.312 99 D HA -0.058 4.563 4.640 -0.032 0.000 0.211 99 D C 1.439 177.519 176.300 -0.367 0.000 0.964 99 D CA 1.101 54.996 54.000 -0.174 0.000 0.877 99 D CB 0.140 40.885 40.800 -0.092 0.000 0.924 99 D HN 0.500 nan 8.370 nan 0.000 0.515 100 V N -2.703 116.882 119.914 -0.549 0.000 3.319 100 V HA 0.449 4.550 4.120 -0.032 0.000 0.317 100 V C 0.981 176.256 176.094 -1.364 0.000 1.411 100 V CA -0.307 61.311 62.300 -1.137 0.000 1.112 100 V CB 0.438 31.882 31.823 -0.633 0.000 1.031 100 V HN -0.053 nan 8.190 nan 0.000 0.448 101 G N 0.110 108.438 108.800 -0.788 0.000 2.663 101 G HA2 0.322 4.263 3.960 -0.032 0.000 0.320 101 G HA3 0.322 4.263 3.960 -0.032 0.000 0.320 101 G C 0.200 174.876 174.900 -0.373 0.000 0.937 101 G CA -0.487 44.292 45.100 -0.536 0.000 1.332 101 G HN 0.597 nan 8.290 nan 0.000 0.461 102 W N 2.229 123.515 121.300 -0.023 0.000 2.374 102 W HA -0.014 4.626 4.660 -0.034 0.000 0.288 102 W C 2.394 178.902 176.519 -0.019 0.000 1.218 102 W CA 0.554 57.889 57.345 -0.017 0.000 1.245 102 W CB 0.080 29.531 29.460 -0.014 0.000 1.126 102 W HN 0.560 nan 8.180 nan 0.000 0.545 103 A N 0.265 123.169 122.820 0.140 0.000 2.019 103 A HA -0.140 4.161 4.320 -0.032 0.000 0.219 103 A C 1.535 179.139 177.584 0.034 0.000 1.164 103 A CA 1.454 53.534 52.037 0.071 0.000 0.644 103 A CB -0.232 18.783 19.000 0.024 0.000 0.805 103 A HN 0.161 nan 8.150 nan 0.000 0.449 104 E N -0.775 119.432 120.200 0.011 0.000 2.968 104 E HA 0.144 4.475 4.350 -0.032 0.000 0.202 104 E C -1.066 175.550 176.600 0.027 0.000 0.979 104 E CA -0.124 56.282 56.400 0.009 0.000 1.192 104 E CB 0.102 29.784 29.700 -0.029 0.000 1.059 104 E HN 0.425 nan 8.360 nan 0.000 0.470 105 N N 1.567 120.301 118.700 0.056 0.000 2.607 105 N HA 0.260 4.981 4.740 -0.032 0.000 0.271 105 N C -2.903 172.696 175.510 0.149 0.000 1.142 105 N CA -1.600 51.498 53.050 0.079 0.000 0.810 105 N CB 1.400 39.904 38.487 0.028 0.000 1.306 105 N HN -0.232 nan 8.380 nan 0.000 0.536 106 P HA 0.206 nan 4.420 nan 0.000 0.267 106 P C -2.555 174.782 177.300 0.062 0.000 1.200 106 P CA -0.651 62.492 63.100 0.073 0.000 0.772 106 P CB 0.130 31.866 31.700 0.060 0.000 0.855 107 P HA 0.074 nan 4.420 nan 0.000 0.274 107 P C -0.421 176.906 177.300 0.044 0.000 1.237 107 P CA -0.062 63.074 63.100 0.060 0.000 0.793 107 P CB 0.640 32.387 31.700 0.078 0.000 0.977 108 S N 1.122 116.846 115.700 0.040 0.000 2.634 108 S HA 0.299 4.750 4.470 -0.032 0.000 0.261 108 S C 0.427 175.038 174.600 0.018 0.000 1.271 108 S CA -0.557 57.656 58.200 0.023 0.000 0.985 108 S CB 0.177 63.382 63.200 0.009 0.000 0.968 108 S HN 0.326 nan 8.310 nan 0.000 0.568 109 R N 1.579 122.087 120.500 0.015 0.000 2.312 109 R HA 0.322 4.643 4.340 -0.032 0.000 0.310 109 R C -0.323 175.998 176.300 0.035 0.000 1.064 109 R CA -0.322 55.787 56.100 0.015 0.000 0.983 109 R CB 1.018 31.337 30.300 0.031 0.000 1.139 109 R HN 0.734 nan 8.270 nan 0.000 0.536 110 T N -0.649 113.909 114.554 0.006 0.000 2.929 110 T HA 0.569 4.900 4.350 -0.032 0.000 0.284 110 T C -0.101 174.610 174.700 0.018 0.000 1.014 110 T CA -0.960 61.137 62.100 -0.004 0.000 1.051 110 T CB 1.988 70.817 68.868 -0.065 0.000 1.028 110 T HN 0.277 nan 8.240 nan 0.000 0.485 111 R N 0.811 121.319 120.500 0.014 0.000 2.483 111 R HA 0.403 4.724 4.340 -0.032 0.000 0.303 111 R C -1.686 174.585 176.300 -0.048 0.000 0.987 111 R CA -0.640 55.477 56.100 0.028 0.000 0.881 111 R CB 0.366 30.684 30.300 0.032 0.000 1.177 111 R HN 0.874 nan 8.270 nan 0.000 0.451 112 H N 3.961 123.033 119.070 0.004 0.000 2.787 112 H HA 0.295 4.835 4.556 -0.027 0.000 0.275 112 H C -0.653 174.710 175.328 0.058 0.000 1.183 112 H CA -0.498 55.561 56.048 0.019 0.000 1.290 112 H CB 0.653 30.383 29.762 -0.053 0.000 1.438 112 H HN 0.247 nan 8.280 nan 0.000 0.487 113 L N 4.842 126.161 121.223 0.161 0.000 2.260 113 L HA 0.306 4.627 4.340 -0.032 0.000 0.289 113 L C -0.820 176.150 176.870 0.167 0.000 1.057 113 L CA -0.358 54.552 54.840 0.117 0.000 0.811 113 L CB 0.364 42.462 42.059 0.065 0.000 1.184 113 L HN 0.320 nan 8.230 nan 0.000 0.429 114 V N 4.456 124.472 119.914 0.169 0.000 2.483 114 V HA 0.816 4.917 4.120 -0.032 0.000 0.295 114 V C 0.110 176.329 176.094 0.208 0.000 1.035 114 V CA -0.312 62.114 62.300 0.210 0.000 0.896 114 V CB 1.238 33.225 31.823 0.273 0.000 0.986 114 V HN 0.871 nan 8.190 nan 0.000 0.447 115 S N 2.362 118.146 115.700 0.141 0.000 2.800 115 S HA 0.492 4.943 4.470 -0.032 0.000 0.293 115 S C -0.418 174.215 174.600 0.055 0.000 1.209 115 S CA -0.257 58.013 58.200 0.117 0.000 0.884 115 S CB 1.156 64.401 63.200 0.075 0.000 1.244 115 S HN 0.920 nan 8.310 nan 0.000 0.540 116 N N -0.254 118.465 118.700 0.032 0.000 2.741 116 N HA -0.129 4.592 4.740 -0.032 0.000 0.250 116 N C -0.594 174.902 175.510 -0.023 0.000 1.115 116 N CA 0.956 54.002 53.050 -0.007 0.000 0.724 116 N CB -1.828 36.647 38.487 -0.021 0.000 1.090 116 N HN 0.379 nan 8.380 nan 0.000 0.558 117 V N 1.210 121.127 119.914 0.005 0.000 2.446 117 V HA 0.134 4.235 4.120 -0.032 0.000 0.276 117 V C 0.976 177.064 176.094 -0.010 0.000 1.030 117 V CA 0.257 62.562 62.300 0.009 0.000 1.033 117 V CB 0.223 32.087 31.823 0.068 0.000 0.993 117 V HN 0.164 nan 8.190 nan 0.000 0.477 118 I N 5.847 126.394 120.570 -0.038 0.000 2.382 118 I HA 0.376 4.527 4.170 -0.032 0.000 0.286 118 I C -0.387 175.769 176.117 0.065 0.000 1.002 118 I CA -0.618 60.690 61.300 0.014 0.000 1.135 118 I CB 1.901 39.927 38.000 0.044 0.000 1.288 118 I HN 0.269 nan 8.210 nan 0.000 0.448 119 V N 6.687 126.657 119.914 0.095 0.000 2.407 119 V HA 0.358 4.460 4.120 -0.032 0.000 0.278 119 V C 0.059 176.279 176.094 0.209 0.000 1.037 119 V CA -0.609 61.747 62.300 0.094 0.000 0.900 119 V CB 1.518 33.301 31.823 -0.066 0.000 0.983 119 V HN 0.623 nan 8.190 nan 0.000 0.459 120 K N 3.894 124.474 120.400 0.300 0.000 2.376 120 K HA 0.468 4.769 4.320 -0.032 0.000 0.257 120 K C -0.354 176.427 176.600 0.302 0.000 0.939 120 K CA -0.559 55.904 56.287 0.293 0.000 0.809 120 K CB 1.659 34.345 32.500 0.310 0.000 1.121 120 K HN 0.768 nan 8.250 nan 0.000 0.425 121 E N 1.489 121.857 120.200 0.280 0.000 2.373 121 E HA 0.084 4.415 4.350 -0.032 0.000 0.263 121 E C -0.039 176.657 176.600 0.159 0.000 1.073 121 E CA -0.020 56.572 56.400 0.321 0.000 0.894 121 E CB 1.230 31.105 29.700 0.291 0.000 1.008 121 E HN 0.693 nan 8.360 nan 0.000 0.420 122 T N -1.812 112.790 114.554 0.081 0.000 2.841 122 T HA 0.529 4.860 4.350 -0.032 0.000 0.276 122 T C 1.049 175.743 174.700 -0.010 0.000 1.003 122 T CA -0.296 61.817 62.100 0.022 0.000 0.995 122 T CB 1.283 70.150 68.868 -0.001 0.000 1.260 122 T HN 0.374 nan 8.240 nan 0.000 0.581 123 A N 0.551 123.360 122.820 -0.018 0.000 1.948 123 A HA 0.112 4.413 4.320 -0.032 0.000 0.220 123 A C 1.370 178.929 177.584 -0.043 0.000 1.177 123 A CA 1.268 53.290 52.037 -0.025 0.000 0.636 123 A CB -1.406 17.580 19.000 -0.025 0.000 0.815 123 A HN 0.849 nan 8.150 nan 0.000 0.449 124 T N 2.383 116.896 114.554 -0.068 0.000 2.749 124 T HA 0.452 4.783 4.350 -0.032 0.000 0.295 124 T C -2.609 172.001 174.700 -0.150 0.000 0.936 124 T CA -1.013 61.029 62.100 -0.098 0.000 1.060 124 T CB 1.184 69.988 68.868 -0.107 0.000 0.904 124 T HN 0.107 nan 8.240 nan 0.000 0.500 125 P HA 0.181 nan 4.420 nan 0.000 0.269 125 P C 0.364 177.512 177.300 -0.253 0.000 1.209 125 P CA 0.128 63.142 63.100 -0.143 0.000 0.776 125 P CB 0.325 31.987 31.700 -0.063 0.000 0.876 126 D N -1.619 118.558 120.400 -0.371 0.000 2.978 126 D HA -0.124 4.497 4.640 -0.032 0.000 0.205 126 D C -0.471 175.352 176.300 -0.795 0.000 1.093 126 D CA 1.526 55.255 54.000 -0.451 0.000 1.006 126 D CB -1.692 39.011 40.800 -0.162 0.000 1.116 126 D HN 0.358 nan 8.370 nan 0.000 0.419 127 T N 0.557 114.564 114.554 -0.912 0.000 2.792 127 T HA 0.630 4.961 4.350 -0.032 0.000 0.280 127 T C -0.163 174.073 174.700 -0.773 0.000 0.990 127 T CA -0.435 61.268 62.100 -0.663 0.000 0.960 127 T CB 0.895 69.591 68.868 -0.287 0.000 0.939 127 T HN -0.075 nan 8.240 nan 0.000 0.439 128 F N 1.024 120.998 119.950 0.040 0.000 2.540 128 F HA 0.459 4.966 4.527 -0.032 0.000 0.317 128 F C 0.485 176.324 175.800 0.065 0.000 1.104 128 F CA -1.191 56.835 58.000 0.043 0.000 0.913 128 F CB 1.670 40.675 39.000 0.008 0.000 1.170 128 F HN 0.409 nan 8.300 nan 0.000 0.450 129 E N 2.496 122.874 120.200 0.295 0.000 2.167 129 E HA 0.529 4.860 4.350 -0.032 0.000 0.284 129 E C -1.476 175.347 176.600 0.373 0.000 1.016 129 E CA -0.398 56.186 56.400 0.307 0.000 0.817 129 E CB 1.181 31.062 29.700 0.302 0.000 1.080 129 E HN 0.482 nan 8.360 nan 0.000 0.397 130 V N 4.467 124.543 119.914 0.270 0.000 2.604 130 V HA 0.313 4.415 4.120 -0.032 0.000 0.305 130 V C -0.268 175.784 176.094 -0.070 0.000 1.043 130 V CA -1.019 61.367 62.300 0.143 0.000 0.888 130 V CB 1.812 33.736 31.823 0.168 0.000 0.995 130 V HN 0.653 nan 8.190 nan 0.000 0.429 131 N N 2.315 120.756 118.700 -0.431 0.000 2.361 131 N HA 0.772 5.493 4.740 -0.032 0.000 0.302 131 N C -0.779 174.570 175.510 -0.269 0.000 1.074 131 N CA -0.137 52.552 53.050 -0.601 0.000 0.850 131 N CB 1.928 39.550 38.487 -1.441 0.000 1.228 131 N HN 0.944 nan 8.380 nan 0.000 0.491 132 S N 1.076 116.666 115.700 -0.183 0.000 2.547 132 S HA 0.846 5.297 4.470 -0.032 0.000 0.270 132 S C -1.376 173.197 174.600 -0.044 0.000 1.150 132 S CA -1.009 57.115 58.200 -0.127 0.000 0.850 132 S CB 0.961 64.006 63.200 -0.258 0.000 1.118 132 S HN 0.690 nan 8.310 nan 0.000 0.461 133 A N 1.400 124.214 122.820 -0.010 0.000 2.337 133 A HA 0.971 5.272 4.320 -0.032 0.000 0.331 133 A C -0.663 176.986 177.584 0.109 0.000 1.137 133 A CA -0.925 51.118 52.037 0.011 0.000 0.807 133 A CB 0.565 19.538 19.000 -0.044 0.000 1.250 133 A HN 1.714 nan 8.150 nan 0.000 0.468 134 F N -0.801 119.153 119.950 0.006 0.000 2.626 134 F HA 0.842 5.350 4.527 -0.033 0.000 0.311 134 F C -1.279 174.557 175.800 0.060 0.000 1.088 134 F CA -1.325 56.697 58.000 0.036 0.000 0.949 134 F CB 1.348 40.384 39.000 0.059 0.000 1.322 134 F HN 0.333 nan 8.300 nan 0.000 0.461 135 I N 3.254 123.941 120.570 0.196 0.000 2.439 135 I HA 0.346 4.497 4.170 -0.032 0.000 0.285 135 I C -1.290 175.016 176.117 0.315 0.000 1.021 135 I CA -0.660 60.734 61.300 0.157 0.000 1.091 135 I CB 1.981 40.025 38.000 0.072 0.000 1.242 135 I HN 0.645 nan 8.210 nan 0.000 0.439 136 L N 7.474 128.951 121.223 0.423 0.000 2.255 136 L HA 0.371 4.692 4.340 -0.032 0.000 0.289 136 L C -1.161 175.841 176.870 0.221 0.000 1.046 136 L CA -0.583 54.359 54.840 0.169 0.000 0.816 136 L CB 0.637 42.681 42.059 -0.025 0.000 1.197 136 L HN 0.527 nan 8.230 nan 0.000 0.427 137 Y N 6.082 126.381 120.300 -0.000 0.000 2.367 137 Y HA 0.391 4.919 4.550 -0.036 0.000 0.342 137 Y C -0.361 175.532 175.900 -0.011 0.000 0.979 137 Y CA -0.430 57.677 58.100 0.012 0.000 1.161 137 Y CB 0.459 38.910 38.460 -0.014 0.000 1.155 137 Y HN 0.491 nan 8.280 nan 0.000 0.503 138 R N 6.588 126.918 120.500 -0.283 0.000 2.437 138 R HA 0.286 4.607 4.340 -0.032 0.000 0.310 138 R C -1.676 174.435 176.300 -0.315 0.000 0.955 138 R CA -0.386 55.613 56.100 -0.169 0.000 0.851 138 R CB 1.107 31.414 30.300 0.012 0.000 1.161 138 R HN 0.910 nan 8.270 nan 0.000 0.446 139 N N 4.370 122.990 118.700 -0.134 0.000 2.399 139 N HA 0.300 5.021 4.740 -0.032 0.000 0.284 139 N C -1.166 174.334 175.510 -0.017 0.000 1.025 139 N CA -0.420 52.585 53.050 -0.076 0.000 0.885 139 N CB 1.645 40.180 38.487 0.079 0.000 1.339 139 N HN 0.703 nan 8.380 nan 0.000 0.487 140 R N 3.564 124.051 120.500 -0.022 0.000 2.867 140 R HA 0.593 4.914 4.340 -0.032 0.000 0.268 140 R C 0.460 176.762 176.300 0.003 0.000 1.014 140 R CA -0.550 55.550 56.100 -0.001 0.000 0.946 140 R CB 1.149 31.451 30.300 0.003 0.000 1.208 140 R HN 0.427 nan 8.270 nan 0.000 0.477 141 L N -1.012 120.218 121.223 0.012 0.000 6.780 141 L HA -0.423 3.898 4.340 -0.032 0.000 0.053 141 L C 1.479 178.355 176.870 0.009 0.000 1.778 141 L CA 1.622 56.469 54.840 0.012 0.000 1.657 141 L CB -1.046 41.018 42.059 0.008 0.000 2.738 141 L HN 0.876 nan 8.230 nan 0.000 1.065 142 E N -0.457 119.745 120.200 0.004 0.000 2.042 142 E HA -0.025 4.307 4.350 -0.032 0.000 0.189 142 E C 1.601 178.203 176.600 0.004 0.000 0.974 142 E CA 1.373 57.776 56.400 0.004 0.000 0.806 142 E CB 0.120 29.820 29.700 0.001 0.000 0.769 142 E HN 0.367 nan 8.360 nan 0.000 0.451 143 R N -0.049 120.449 120.500 -0.003 0.000 2.539 143 R HA 0.135 4.456 4.340 -0.032 0.000 0.342 143 R C 0.046 176.333 176.300 -0.021 0.000 0.941 143 R CA -0.098 55.998 56.100 -0.006 0.000 1.146 143 R CB 0.761 31.056 30.300 -0.008 0.000 1.541 143 R HN 0.075 nan 8.270 nan 0.000 0.525 144 Q N 1.919 121.702 119.800 -0.028 0.000 2.271 144 Q HA 0.162 4.483 4.340 -0.032 0.000 0.273 144 Q C -1.072 174.875 176.000 -0.089 0.000 1.051 144 Q CA 0.385 56.158 55.803 -0.050 0.000 0.901 144 Q CB 0.897 29.613 28.738 -0.037 0.000 1.174 144 Q HN -0.120 nan 8.270 nan 0.000 0.385 145 V N 5.362 125.198 119.914 -0.131 0.000 2.483 145 V HA 0.328 4.429 4.120 -0.032 0.000 0.297 145 V C -0.894 175.034 176.094 -0.276 0.000 1.027 145 V CA -0.732 61.418 62.300 -0.251 0.000 0.855 145 V CB 2.001 33.689 31.823 -0.224 0.000 0.995 145 V HN 0.816 nan 8.190 nan 0.000 0.424 146 D N 5.608 125.804 120.400 -0.340 0.000 2.481 146 D HA 0.527 5.148 4.640 -0.032 0.000 0.246 146 D C -0.674 175.353 176.300 -0.455 0.000 1.109 146 D CA -0.119 53.660 54.000 -0.369 0.000 0.845 146 D CB 2.776 43.467 40.800 -0.182 0.000 1.160 146 D HN 0.321 nan 8.370 nan 0.000 0.534 147 I N 2.462 122.719 120.570 -0.521 0.000 2.378 147 I HA 0.360 4.511 4.170 -0.032 0.000 0.291 147 I C -0.651 175.202 176.117 -0.440 0.000 0.992 147 I CA -0.679 60.437 61.300 -0.306 0.000 1.154 147 I CB 0.829 38.748 38.000 -0.134 0.000 1.315 147 I HN 0.097 nan 8.210 nan 0.000 0.448 148 F N 4.544 124.526 119.950 0.054 0.000 2.522 148 F HA 0.827 5.348 4.527 -0.010 0.000 0.324 148 F C 0.282 176.106 175.800 0.039 0.000 1.077 148 F CA -0.717 57.356 58.000 0.121 0.000 0.944 148 F CB 1.857 41.079 39.000 0.371 0.000 1.175 148 F HN 0.390 nan 8.300 nan 0.000 0.468 149 A N 0.943 123.797 122.820 0.057 0.000 2.498 149 A HA 0.990 5.291 4.320 -0.032 0.000 0.298 149 A C -0.376 176.922 177.584 -0.477 0.000 1.075 149 A CA -0.114 51.748 52.037 -0.290 0.000 0.714 149 A CB 1.734 20.628 19.000 -0.177 0.000 1.299 149 A HN 1.301 nan 8.150 nan 0.000 0.407 150 G N -0.005 108.244 108.800 -0.919 0.000 2.335 150 G HA2 0.542 4.483 3.960 -0.032 0.000 0.291 150 G HA3 0.542 4.483 3.960 -0.032 0.000 0.291 150 G C -1.430 173.181 174.900 -0.481 0.000 1.261 150 G CA 0.029 44.783 45.100 -0.578 0.000 0.871 150 G HN 1.262 nan 8.290 nan 0.000 0.491 151 E N -0.789 119.369 120.200 -0.070 0.000 2.336 151 E HA 0.773 5.104 4.350 -0.032 0.000 0.267 151 E C -0.986 175.731 176.600 0.195 0.000 0.906 151 E CA -1.093 55.352 56.400 0.074 0.000 0.781 151 E CB 2.460 32.154 29.700 -0.010 0.000 1.261 151 E HN 0.476 nan 8.360 nan 0.000 0.436 152 R N 1.149 121.731 120.500 0.137 0.000 2.562 152 R HA 0.459 4.780 4.340 -0.032 0.000 0.298 152 R C -0.517 175.793 176.300 0.016 0.000 0.961 152 R CA -0.880 55.257 56.100 0.062 0.000 0.881 152 R CB 1.951 32.265 30.300 0.024 0.000 1.159 152 R HN 0.416 nan 8.270 nan 0.000 0.450 153 R N 2.191 122.722 120.500 0.052 0.000 2.272 153 R HA 0.258 4.579 4.340 -0.032 0.000 0.323 153 R C -1.046 175.353 176.300 0.164 0.000 1.002 153 R CA -0.716 55.453 56.100 0.114 0.000 0.900 153 R CB 1.030 31.449 30.300 0.199 0.000 1.151 153 R HN 0.475 nan 8.270 nan 0.000 0.507 154 D N 1.440 121.950 120.400 0.182 0.000 2.217 154 D HA 0.311 4.932 4.640 -0.032 0.000 0.248 154 D C -0.408 176.013 176.300 0.202 0.000 1.008 154 D CA -0.583 53.542 54.000 0.209 0.000 0.914 154 D CB 2.476 43.444 40.800 0.280 0.000 1.182 154 D HN 0.040 nan 8.370 nan 0.000 0.451 155 V N 2.394 122.411 119.914 0.171 0.000 2.349 155 V HA 0.316 4.417 4.120 -0.032 0.000 0.284 155 V C -0.001 176.153 176.094 0.100 0.000 1.014 155 V CA -0.626 61.756 62.300 0.138 0.000 0.826 155 V CB 0.755 32.647 31.823 0.115 0.000 1.009 155 V HN 0.289 nan 8.190 nan 0.000 0.431 156 L N 4.955 126.231 121.223 0.087 0.000 2.344 156 L HA 0.703 5.024 4.340 -0.032 0.000 0.272 156 L C 0.155 177.064 176.870 0.066 0.000 1.035 156 L CA -0.742 54.119 54.840 0.035 0.000 0.807 156 L CB 1.699 43.684 42.059 -0.123 0.000 1.237 156 L HN 0.501 nan 8.230 nan 0.000 0.442 157 R N 0.940 121.478 120.500 0.064 0.000 2.750 157 R HA 0.443 4.764 4.340 -0.032 0.000 0.281 157 R C -0.802 175.541 176.300 0.072 0.000 0.972 157 R CA -1.036 55.077 56.100 0.022 0.000 0.912 157 R CB 2.020 32.291 30.300 -0.050 0.000 1.187 157 R HN 0.450 nan 8.270 nan 0.000 0.464 158 R N 1.290 121.778 120.500 -0.020 0.000 2.484 158 R HA 0.247 4.568 4.340 -0.032 0.000 0.293 158 R C -0.624 175.538 176.300 -0.230 0.000 1.023 158 R CA 0.251 56.202 56.100 -0.248 0.000 1.037 158 R CB 0.975 31.167 30.300 -0.180 0.000 0.951 158 R HN 0.634 nan 8.270 nan 0.000 0.418 159 A N 2.039 124.679 122.820 -0.301 0.000 2.454 159 A HA 0.193 4.494 4.320 -0.032 0.000 0.302 159 A C -0.461 177.019 177.584 -0.174 0.000 1.079 159 A CA -0.726 51.200 52.037 -0.185 0.000 0.731 159 A CB 1.628 20.551 19.000 -0.128 0.000 1.299 159 A HN 0.622 nan 8.150 nan 0.000 0.413 160 D N 0.854 121.183 120.400 -0.118 0.000 2.881 160 D HA 0.139 4.760 4.640 -0.032 0.000 0.240 160 D C 0.462 176.722 176.300 -0.066 0.000 1.249 160 D CA -0.017 53.927 54.000 -0.093 0.000 0.839 160 D CB -0.343 40.411 40.800 -0.076 0.000 1.042 160 D HN 0.582 nan 8.370 nan 0.000 0.475 161 N N -1.127 117.537 118.700 -0.060 0.000 2.645 161 N HA 0.060 4.781 4.740 -0.032 0.000 0.308 161 N C 0.776 176.280 175.510 -0.009 0.000 1.335 161 N CA -0.540 52.495 53.050 -0.026 0.000 0.909 161 N CB -0.184 38.298 38.487 -0.008 0.000 1.109 161 N HN -0.040 nan 8.380 nan 0.000 0.555 162 N N -1.688 117.022 118.700 0.016 0.000 2.446 162 N HA 0.061 4.782 4.740 -0.032 0.000 0.179 162 N C 0.386 175.931 175.510 0.059 0.000 1.054 162 N CA 0.152 53.218 53.050 0.027 0.000 0.905 162 N CB 0.106 38.608 38.487 0.025 0.000 0.973 162 N HN 0.304 nan 8.380 nan 0.000 0.448 163 L N -0.834 120.453 121.223 0.106 0.000 2.638 163 L HA 0.369 4.690 4.340 -0.032 0.000 0.232 163 L C 1.439 178.473 176.870 0.274 0.000 1.099 163 L CA 0.566 55.543 54.840 0.229 0.000 0.883 163 L CB 0.660 42.913 42.059 0.324 0.000 1.136 163 L HN 0.193 nan 8.230 nan 0.000 0.492 164 G N -0.906 107.923 108.800 0.048 0.000 2.199 164 G HA2 -0.304 3.637 3.960 -0.032 0.000 0.254 164 G HA3 -0.304 3.637 3.960 -0.032 0.000 0.254 164 G C 0.254 174.755 174.900 -0.665 0.000 0.982 164 G CA 0.191 45.145 45.100 -0.242 0.000 0.632 164 G HN 0.184 nan 8.290 nan 0.000 0.529 165 F N 0.509 120.341 119.950 -0.197 0.000 2.626 165 F HA 0.692 5.201 4.527 -0.031 0.000 0.311 165 F C 0.323 175.944 175.800 -0.299 0.000 1.088 165 F CA -0.266 57.450 58.000 -0.474 0.000 0.949 165 F CB 2.251 40.519 39.000 -1.219 0.000 1.322 165 F HN 0.381 nan 8.300 nan 0.000 0.461 166 S N 1.009 116.678 115.700 -0.052 0.000 2.566 166 S HA 0.817 5.268 4.470 -0.032 0.000 0.298 166 S C -1.072 173.530 174.600 0.002 0.000 1.083 166 S CA -0.761 57.435 58.200 -0.008 0.000 0.978 166 S CB 1.522 64.693 63.200 -0.048 0.000 1.073 166 S HN 0.494 nan 8.310 nan 0.000 0.491 167 I N 2.468 123.063 120.570 0.042 0.000 2.304 167 I HA 0.446 4.597 4.170 -0.032 0.000 0.291 167 I C 1.049 177.195 176.117 0.048 0.000 1.018 167 I CA -0.632 60.715 61.300 0.078 0.000 1.260 167 I CB 1.352 39.433 38.000 0.136 0.000 1.390 167 I HN 0.939 nan 8.210 nan 0.000 0.475 168 A N 5.751 128.607 122.820 0.060 0.000 2.115 168 A HA 0.229 4.530 4.320 -0.032 0.000 0.211 168 A C 0.786 178.435 177.584 0.108 0.000 1.169 168 A CA 0.683 52.753 52.037 0.056 0.000 0.787 168 A CB 0.237 19.255 19.000 0.030 0.000 0.858 168 A HN 0.679 nan 8.150 nan 0.000 0.474 169 K N -1.221 119.263 120.400 0.139 0.000 2.578 169 K HA 0.519 4.820 4.320 -0.032 0.000 0.269 169 K C -1.400 175.306 176.600 0.176 0.000 0.941 169 K CA -0.576 55.818 56.287 0.177 0.000 0.847 169 K CB 1.582 34.186 32.500 0.173 0.000 1.397 169 K HN 0.212 nan 8.250 nan 0.000 0.422 170 R N 2.211 122.802 120.500 0.152 0.000 2.518 170 R HA 0.344 4.665 4.340 -0.032 0.000 0.287 170 R C -1.660 174.640 176.300 -0.001 0.000 1.135 170 R CA -0.379 55.771 56.100 0.083 0.000 0.967 170 R CB 1.910 32.250 30.300 0.067 0.000 1.212 170 R HN 0.587 nan 8.270 nan 0.000 0.422 171 T N 6.035 120.626 114.554 0.062 0.000 2.758 171 T HA 0.431 4.762 4.350 -0.032 0.000 0.285 171 T C -0.172 174.478 174.700 -0.083 0.000 0.981 171 T CA -0.371 61.758 62.100 0.049 0.000 0.965 171 T CB 0.608 69.613 68.868 0.229 0.000 0.927 171 T HN 0.381 nan 8.240 nan 0.000 0.448 172 I N 4.143 124.599 120.570 -0.191 0.000 2.312 172 I HA 0.311 4.462 4.170 -0.032 0.000 0.290 172 I C -0.176 175.829 176.117 -0.186 0.000 1.008 172 I CA -0.312 60.898 61.300 -0.150 0.000 1.226 172 I CB 0.826 38.696 38.000 -0.217 0.000 1.371 172 I HN 0.395 nan 8.210 nan 0.000 0.468 173 L N 7.061 128.203 121.223 -0.136 0.000 2.264 173 L HA 0.427 4.748 4.340 -0.032 0.000 0.287 173 L C -0.486 176.381 176.870 -0.006 0.000 1.039 173 L CA -0.596 54.161 54.840 -0.139 0.000 0.829 173 L CB 0.828 42.734 42.059 -0.255 0.000 1.211 173 L HN 0.425 nan 8.230 nan 0.000 0.427 174 L N 3.177 124.406 121.223 0.010 0.000 2.312 174 L HA 0.292 4.613 4.340 -0.032 0.000 0.281 174 L C 0.161 177.035 176.870 0.007 0.000 1.070 174 L CA 0.139 54.987 54.840 0.013 0.000 0.805 174 L CB 1.039 43.079 42.059 -0.032 0.000 1.174 174 L HN 0.400 nan 8.230 nan 0.000 0.434 175 D N 5.786 126.174 120.400 -0.020 0.000 2.619 175 D HA 0.487 5.108 4.640 -0.032 0.000 0.224 175 D C -0.435 175.846 176.300 -0.031 0.000 1.133 175 D CA 0.340 54.319 54.000 -0.035 0.000 1.017 175 D CB 0.363 41.125 40.800 -0.063 0.000 1.077 175 D HN 0.594 nan 8.370 nan 0.000 0.503 176 A N 0.192 122.994 122.820 -0.029 0.000 2.599 176 A HA 0.492 4.793 4.320 -0.032 0.000 0.294 176 A C 0.539 178.105 177.584 -0.030 0.000 1.055 176 A CA -0.453 51.565 52.037 -0.033 0.000 0.683 176 A CB 1.029 20.015 19.000 -0.024 0.000 1.278 176 A HN 0.192 nan 8.150 nan 0.000 0.412 177 S N -0.102 115.580 115.700 -0.030 0.000 2.783 177 S HA 0.248 4.699 4.470 -0.032 0.000 0.205 177 S C 0.693 175.304 174.600 0.018 0.000 0.910 177 S CA 1.022 59.213 58.200 -0.015 0.000 0.861 177 S CB -0.484 62.693 63.200 -0.039 0.000 0.830 177 S HN 0.924 nan 8.310 nan 0.000 0.630 178 T N 4.334 118.886 114.554 -0.002 0.000 2.814 178 T HA 0.456 4.787 4.350 -0.032 0.000 0.297 178 T C -0.539 174.152 174.700 -0.015 0.000 0.956 178 T CA -0.327 61.775 62.100 0.003 0.000 1.123 178 T CB 0.275 69.137 68.868 -0.011 0.000 0.902 178 T HN 0.107 nan 8.240 nan 0.000 0.528 179 L N 4.262 125.479 121.223 -0.010 0.000 2.410 179 L HA 0.192 4.513 4.340 -0.032 0.000 0.273 179 L C 1.220 178.068 176.870 -0.036 0.000 1.152 179 L CA 0.236 55.057 54.840 -0.031 0.000 0.855 179 L CB 0.222 42.255 42.059 -0.043 0.000 1.129 179 L HN 0.684 nan 8.230 nan 0.000 0.463 180 L N 1.019 122.196 121.223 -0.078 0.000 2.477 180 L HA 0.116 4.437 4.340 -0.032 0.000 0.220 180 L C 1.239 178.049 176.870 -0.100 0.000 1.106 180 L CA 0.221 54.999 54.840 -0.103 0.000 0.851 180 L CB -0.065 41.903 42.059 -0.151 0.000 0.994 180 L HN 0.644 nan 8.230 nan 0.000 0.462 181 S N 0.500 116.156 115.700 -0.073 0.000 2.601 181 S HA 0.063 4.514 4.470 -0.032 0.000 0.271 181 S C 1.346 175.964 174.600 0.031 0.000 1.305 181 S CA -0.649 57.551 58.200 0.001 0.000 1.022 181 S CB 0.624 63.941 63.200 0.194 0.000 0.940 181 S HN 0.400 nan 8.310 nan 0.000 0.525 182 N N 2.226 120.942 118.700 0.026 0.000 2.396 182 N HA -0.066 4.655 4.740 -0.032 0.000 0.180 182 N C -0.034 175.494 175.510 0.030 0.000 1.028 182 N CA 0.557 53.618 53.050 0.019 0.000 0.893 182 N CB -0.618 37.874 38.487 0.009 0.000 0.967 182 N HN 0.706 nan 8.380 nan 0.000 0.440 183 N N -0.521 118.211 118.700 0.054 0.000 2.934 183 N HA 0.302 5.023 4.740 -0.032 0.000 0.253 183 N C -1.528 174.029 175.510 0.079 0.000 1.466 183 N CA -0.843 52.232 53.050 0.042 0.000 0.858 183 N CB 0.786 39.285 38.487 0.020 0.000 1.459 183 N HN -0.028 nan 8.380 nan 0.000 0.532 184 L N 1.236 122.480 121.223 0.035 0.000 2.709 184 L HA 0.345 4.666 4.340 -0.032 0.000 0.236 184 L C 0.940 177.836 176.870 0.045 0.000 1.266 184 L CA -0.361 54.526 54.840 0.079 0.000 0.987 184 L CB 0.509 42.623 42.059 0.091 0.000 1.306 184 L HN 0.814 nan 8.230 nan 0.000 0.467 185 S N -0.138 115.539 115.700 -0.039 0.000 2.489 185 S HA 0.023 4.474 4.470 -0.032 0.000 0.228 185 S C 1.034 175.460 174.600 -0.291 0.000 0.995 185 S CA -0.096 58.024 58.200 -0.133 0.000 0.934 185 S CB 0.034 63.186 63.200 -0.081 0.000 0.771 185 S HN 0.503 nan 8.310 nan 0.000 0.522 186 M N 0.267 119.697 119.600 -0.284 0.000 2.267 186 M HA 0.588 5.049 4.480 -0.032 0.000 0.303 186 M C -1.122 174.821 176.300 -0.596 0.000 1.164 186 M CA -0.786 54.281 55.300 -0.390 0.000 1.060 186 M CB -0.680 31.670 32.600 -0.416 0.000 1.455 186 M HN 0.034 nan 8.290 nan 0.000 0.483 187 F N 0.521 120.260 119.950 -0.353 0.000 2.450 187 F HA 0.655 5.164 4.527 -0.030 0.000 0.332 187 F C -0.591 174.986 175.800 -0.372 0.000 1.093 187 F CA -0.306 57.475 58.000 -0.366 0.000 1.003 187 F CB 1.409 39.974 39.000 -0.724 0.000 1.151 187 F HN 0.421 nan 8.300 nan 0.000 0.474 188 F N 0.000 120.002 119.950 0.087 0.000 2.286 188 F HA 0.000 4.505 4.527 -0.036 0.000 0.279 188 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 188 F CB 0.000 38.861 39.000 -0.233 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574