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_D 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 0.000 175.653 175.800 -0.245 0.000 0.967 8 F CA 0.000 58.017 58.000 0.028 0.000 1.383 8 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 9 F N 1.485 121.547 119.950 0.186 0.000 2.334 9 F HA 0.320 4.828 4.527 -0.030 0.000 0.269 9 F C 0.619 176.510 175.800 0.152 0.000 0.879 9 F CA 0.793 58.826 58.000 0.054 0.000 1.102 9 F CB 0.145 39.052 39.000 -0.155 0.000 1.032 9 F HN 0.727 nan 8.300 nan 0.000 0.782 10 K N 0.538 121.160 120.400 0.371 0.000 0.920 10 K HA -0.197 4.103 4.320 -0.033 0.000 0.792 10 K C -0.514 176.234 176.600 0.246 0.000 1.965 10 K CA 0.687 57.131 56.287 0.261 0.000 1.409 10 K CB -1.841 30.773 32.500 0.189 0.000 2.594 10 K HN 0.081 nan 8.250 nan 0.000 0.329 11 T N 1.149 115.822 114.554 0.198 0.000 2.923 11 T HA 0.034 4.364 4.350 -0.033 0.000 0.304 11 T C 0.156 174.999 174.700 0.238 0.000 1.044 11 T CA 0.322 62.559 62.100 0.228 0.000 1.141 11 T CB -0.134 68.837 68.868 0.173 0.000 1.023 11 T HN 0.348 nan 8.240 nan 0.000 0.533 12 F N 2.609 122.680 119.950 0.202 0.000 2.578 12 F HA 0.147 4.655 4.527 -0.032 0.000 0.381 12 F C 0.959 176.840 175.800 0.135 0.000 1.069 12 F CA -0.889 57.231 58.000 0.200 0.000 1.231 12 F CB 0.410 39.562 39.000 0.255 0.000 1.086 12 F HN 0.526 nan 8.300 nan 0.000 0.564 13 E N 7.760 127.608 120.200 -0.586 0.000 1.842 13 E HA 0.088 4.419 4.350 -0.033 0.000 0.278 13 E C -1.121 175.175 176.600 -0.507 0.000 1.171 13 E CA -0.256 55.824 56.400 -0.534 0.000 1.127 13 E CB -0.461 28.990 29.700 -0.415 0.000 1.100 13 E HN 0.440 nan 8.360 nan 0.000 0.456 14 W N 4.009 125.234 121.300 -0.125 0.000 2.170 14 W HA 0.426 5.066 4.660 -0.033 0.000 0.336 14 W C -2.198 174.339 176.519 0.029 0.000 1.283 14 W CA -2.643 54.747 57.345 0.074 0.000 1.224 14 W CB -0.283 29.317 29.460 0.234 0.000 1.132 14 W HN 0.223 nan 8.180 nan 0.000 0.571 15 P HA 0.014 nan 4.420 nan 0.000 0.271 15 P C 0.760 178.244 177.300 0.307 0.000 1.216 15 P CA 0.189 63.410 63.100 0.202 0.000 0.776 15 P CB 1.404 33.212 31.700 0.180 0.000 0.881 16 S N 1.874 117.685 115.700 0.185 0.000 2.370 16 S HA -0.171 4.279 4.470 -0.033 0.000 0.226 16 S C 0.963 175.671 174.600 0.179 0.000 1.033 16 S CA 0.959 59.280 58.200 0.203 0.000 1.011 16 S CB -0.531 62.733 63.200 0.107 0.000 0.852 16 S HN 0.412 nan 8.310 nan 0.000 0.457 17 K N 2.854 123.335 120.400 0.135 0.000 2.273 17 K HA 0.600 4.900 4.320 -0.033 0.000 0.287 17 K C -0.178 176.498 176.600 0.126 0.000 1.089 17 K CA -0.132 56.222 56.287 0.111 0.000 0.909 17 K CB 0.398 32.948 32.500 0.083 0.000 1.123 17 K HN 0.350 nan 8.250 nan 0.000 0.473 18 A N 3.492 126.381 122.820 0.115 0.000 2.425 18 A HA 0.493 4.794 4.320 -0.033 0.000 0.242 18 A C 0.154 177.791 177.584 0.089 0.000 1.077 18 A CA 0.076 52.177 52.037 0.106 0.000 0.781 18 A CB 0.002 19.040 19.000 0.063 0.000 1.020 18 A HN 0.934 nan 8.150 nan 0.000 0.494 19 A N 1.224 124.099 122.820 0.090 0.000 2.492 19 A HA 0.488 4.788 4.320 -0.033 0.000 0.236 19 A C 1.051 178.663 177.584 0.047 0.000 1.078 19 A CA 0.304 52.386 52.037 0.075 0.000 0.773 19 A CB -0.466 18.570 19.000 0.061 0.000 1.023 19 A HN 1.893 nan 8.150 nan 0.000 0.504 20 G N -0.731 108.095 108.800 0.044 0.000 2.544 20 G HA2 0.370 4.310 3.960 -0.033 0.000 0.242 20 G HA3 0.370 4.310 3.960 -0.033 0.000 0.242 20 G C 0.866 175.775 174.900 0.015 0.000 1.247 20 G CA -0.363 44.756 45.100 0.031 0.000 0.840 20 G HN 0.730 nan 8.290 nan 0.000 0.578 21 L N 0.521 121.752 121.223 0.014 0.000 2.043 21 L HA -0.174 4.146 4.340 -0.033 0.000 0.212 21 L C 2.833 179.704 176.870 0.002 0.000 1.075 21 L CA 1.560 56.405 54.840 0.008 0.000 0.752 21 L CB -0.360 41.707 42.059 0.013 0.000 0.891 21 L HN 0.558 nan 8.230 nan 0.000 0.432 22 E N 0.097 120.301 120.200 0.005 0.000 2.031 22 E HA -0.242 4.088 4.350 -0.033 0.000 0.193 22 E C 1.973 178.564 176.600 -0.015 0.000 0.994 22 E CA 1.219 57.620 56.400 0.002 0.000 0.800 22 E CB -0.328 29.379 29.700 0.011 0.000 0.752 22 E HN 0.235 nan 8.360 nan 0.000 0.447 23 L N 0.801 122.008 121.223 -0.027 0.000 2.017 23 L HA -0.216 4.105 4.340 -0.033 0.000 0.208 23 L C 2.294 179.082 176.870 -0.137 0.000 1.073 23 L CA 1.801 56.588 54.840 -0.089 0.000 0.745 23 L CB -0.614 41.389 42.059 -0.094 0.000 0.894 23 L HN 0.074 nan 8.230 nan 0.000 0.432 24 Q N 0.209 119.958 119.800 -0.085 0.000 2.096 24 Q HA -0.303 4.017 4.340 -0.033 0.000 0.208 24 Q C 2.197 178.142 176.000 -0.092 0.000 0.993 24 Q CA 2.481 58.236 55.803 -0.081 0.000 0.862 24 Q CB -0.733 27.986 28.738 -0.033 0.000 0.915 24 Q HN 0.701 nan 8.270 nan 0.000 0.416 25 N N -0.411 118.255 118.700 -0.057 0.000 2.166 25 N HA -0.188 4.532 4.740 -0.033 0.000 0.186 25 N C 1.467 176.937 175.510 -0.066 0.000 1.019 25 N CA 1.475 54.497 53.050 -0.045 0.000 0.856 25 N CB -0.007 38.476 38.487 -0.006 0.000 0.993 25 N HN 0.429 nan 8.380 nan 0.000 0.426 26 E N 0.181 120.349 120.200 -0.054 0.000 2.077 26 E HA -0.131 4.199 4.350 -0.033 0.000 0.193 26 E C 2.078 178.612 176.600 -0.110 0.000 0.989 26 E CA 0.846 57.253 56.400 0.012 0.000 0.800 26 E CB 0.091 29.862 29.700 0.119 0.000 0.746 26 E HN 0.387 nan 8.360 nan 0.000 0.452 27 I N 1.305 121.672 120.570 -0.339 0.000 2.286 27 I HA -0.186 3.965 4.170 -0.033 0.000 0.245 27 I C 2.127 178.014 176.117 -0.383 0.000 1.104 27 I CA 1.300 62.266 61.300 -0.557 0.000 1.397 27 I CB -1.066 36.603 38.000 -0.550 0.000 1.072 27 I HN 0.153 nan 8.210 nan 0.000 0.417 28 E N 0.522 120.544 120.200 -0.296 0.000 2.038 28 E HA -0.242 4.089 4.350 -0.033 0.000 0.195 28 E C 2.184 178.308 176.600 -0.794 0.000 1.000 28 E CA 1.092 57.208 56.400 -0.475 0.000 0.803 28 E CB -0.078 29.398 29.700 -0.373 0.000 0.750 28 E HN 0.447 nan 8.360 nan 0.000 0.448 29 Q N -0.033 119.519 119.800 -0.414 0.000 2.124 29 Q HA -0.173 4.148 4.340 -0.033 0.000 0.202 29 Q C 2.035 177.991 176.000 -0.074 0.000 0.977 29 Q CA 0.977 56.668 55.803 -0.186 0.000 0.850 29 Q CB -0.421 28.319 28.738 0.003 0.000 0.901 29 Q HN 0.306 nan 8.270 nan 0.000 0.429 30 F N 0.472 120.289 119.950 -0.222 0.000 2.095 30 F HA -0.287 4.221 4.527 -0.032 0.000 0.298 30 F C 1.783 177.506 175.800 -0.128 0.000 1.104 30 F CA 1.405 59.296 58.000 -0.181 0.000 1.232 30 F CB -0.404 38.386 39.000 -0.350 0.000 0.987 30 F HN -0.002 nan 8.300 nan 0.000 0.475 31 Y N -0.834 119.317 120.300 -0.248 0.000 2.242 31 Y HA -0.186 4.346 4.550 -0.031 0.000 0.291 31 Y C 2.363 178.233 175.900 -0.051 0.000 1.137 31 Y CA 1.184 59.144 58.100 -0.233 0.000 1.181 31 Y CB -1.363 37.053 38.460 -0.073 0.000 0.989 31 Y HN 0.111 nan 8.280 nan 0.000 0.527 32 Y N -0.060 120.285 120.300 0.076 0.000 2.224 32 Y HA -0.168 4.362 4.550 -0.032 0.000 0.289 32 Y C 2.351 178.242 175.900 -0.014 0.000 1.146 32 Y CA 0.749 58.872 58.100 0.038 0.000 1.182 32 Y CB -0.943 37.545 38.460 0.046 0.000 0.983 32 Y HN 0.080 nan 8.280 nan 0.000 0.524 33 R N -0.076 120.480 120.500 0.095 0.000 2.090 33 R HA -0.116 4.205 4.340 -0.033 0.000 0.228 33 R C 2.215 178.483 176.300 -0.053 0.000 1.110 33 R CA 1.133 57.240 56.100 0.011 0.000 0.973 33 R CB -0.302 29.992 30.300 -0.009 0.000 0.869 33 R HN 0.371 nan 8.270 nan 0.000 0.440 34 E N 1.126 121.229 120.200 -0.161 0.000 2.051 34 E HA -0.195 4.136 4.350 -0.033 0.000 0.192 34 E C 1.921 178.462 176.600 -0.099 0.000 0.991 34 E CA 1.295 57.616 56.400 -0.132 0.000 0.799 34 E CB -0.010 29.534 29.700 -0.259 0.000 0.748 34 E HN 0.339 nan 8.360 nan 0.000 0.449 35 A N 1.081 123.847 122.820 -0.089 0.000 1.933 35 A HA -0.203 4.098 4.320 -0.033 0.000 0.218 35 A C 2.149 179.671 177.584 -0.104 0.000 1.175 35 A CA 1.268 53.209 52.037 -0.162 0.000 0.628 35 A CB -0.450 18.560 19.000 0.017 0.000 0.814 35 A HN 0.250 nan 8.150 nan 0.000 0.444 36 Q N -0.278 119.519 119.800 -0.005 0.000 2.096 36 Q HA -0.137 4.184 4.340 -0.033 0.000 0.204 36 Q C 2.196 178.221 176.000 0.042 0.000 0.982 36 Q CA 1.413 57.257 55.803 0.068 0.000 0.850 36 Q CB -0.472 28.303 28.738 0.061 0.000 0.901 36 Q HN 0.742 nan 8.270 nan 0.000 0.422 37 L N 0.014 121.218 121.223 -0.032 0.000 2.012 37 L HA -0.225 4.095 4.340 -0.033 0.000 0.210 37 L C 2.471 179.222 176.870 -0.199 0.000 1.073 37 L CA 1.043 55.847 54.840 -0.061 0.000 0.748 37 L CB -0.495 41.577 42.059 0.022 0.000 0.891 37 L HN 0.196 nan 8.230 nan 0.000 0.431 38 L N -0.772 120.258 121.223 -0.321 0.000 2.072 38 L HA -0.182 4.138 4.340 -0.033 0.000 0.205 38 L C 2.032 178.729 176.870 -0.288 0.000 1.079 38 L CA 0.942 55.505 54.840 -0.461 0.000 0.752 38 L CB -0.536 41.072 42.059 -0.750 0.000 0.906 38 L HN 0.261 nan 8.230 nan 0.000 0.436 39 D N -1.337 118.950 120.400 -0.188 0.000 2.348 39 D HA -0.111 4.509 4.640 -0.033 0.000 0.216 39 D C 1.465 177.559 176.300 -0.344 0.000 0.970 39 D CA 1.049 54.953 54.000 -0.161 0.000 0.889 39 D CB 0.017 40.755 40.800 -0.103 0.000 0.912 39 D HN 0.414 nan 8.370 nan 0.000 0.524 40 H N -0.190 118.791 119.070 -0.148 0.000 2.528 40 H HA 0.288 4.826 4.556 -0.030 0.000 0.282 40 H C 0.177 175.369 175.328 -0.226 0.000 1.097 40 H CA -0.089 55.875 56.048 -0.139 0.000 1.121 40 H CB 0.659 30.361 29.762 -0.101 0.000 1.590 40 H HN 0.000 nan 8.280 nan 0.000 0.553 41 R N -0.105 120.188 120.500 -0.345 0.000 3.770 41 R HA -0.153 4.167 4.340 -0.033 0.000 0.305 41 R C 0.257 176.135 176.300 -0.703 0.000 1.184 41 R CA 0.545 56.194 56.100 -0.751 0.000 0.823 41 R CB -1.924 28.199 30.300 -0.294 0.000 1.285 41 R HN 0.269 nan 8.270 nan 0.000 0.499 42 A N 0.339 122.889 122.820 -0.450 0.000 3.091 42 A HA 0.290 4.591 4.320 -0.033 0.000 0.264 42 A C 0.748 178.239 177.584 -0.155 0.000 1.673 42 A CA -0.335 51.575 52.037 -0.212 0.000 1.362 42 A CB -0.452 18.495 19.000 -0.088 0.000 1.137 42 A HN 0.438 nan 8.150 nan 0.000 0.617 43 Y N 0.128 120.441 120.300 0.022 0.000 2.220 43 Y HA -0.156 4.373 4.550 -0.034 0.000 0.291 43 Y C 2.277 178.228 175.900 0.086 0.000 1.129 43 Y CA 1.357 59.469 58.100 0.021 0.000 1.161 43 Y CB 0.118 38.550 38.460 -0.046 0.000 0.997 43 Y HN 0.502 nan 8.280 nan 0.000 0.522 44 E N 0.272 120.583 120.200 0.186 0.000 2.110 44 E HA -0.211 4.120 4.350 -0.033 0.000 0.193 44 E C 2.375 179.071 176.600 0.159 0.000 0.988 44 E CA 1.154 57.639 56.400 0.142 0.000 0.804 44 E CB -0.402 29.344 29.700 0.076 0.000 0.745 44 E HN 0.486 nan 8.360 nan 0.000 0.458 45 A N 0.181 123.075 122.820 0.122 0.000 1.968 45 A HA -0.140 4.161 4.320 -0.033 0.000 0.217 45 A C 1.950 179.606 177.584 0.119 0.000 1.169 45 A CA 1.065 53.157 52.037 0.092 0.000 0.638 45 A CB -0.828 18.206 19.000 0.057 0.000 0.812 45 A HN 0.423 nan 8.150 nan 0.000 0.446 46 W N -0.733 120.554 121.300 -0.021 0.000 2.453 46 W HA -0.067 4.575 4.660 -0.029 0.000 0.289 46 W C 1.638 178.152 176.519 -0.008 0.000 1.215 46 W CA 1.326 58.645 57.345 -0.044 0.000 1.297 46 W CB -0.324 29.075 29.460 -0.102 0.000 1.113 46 W HN 0.320 nan 8.180 nan 0.000 0.551 47 F N 1.623 121.531 119.950 -0.071 0.000 2.216 47 F HA -0.107 4.400 4.527 -0.033 0.000 0.300 47 F C 2.181 177.836 175.800 -0.242 0.000 1.085 47 F CA 2.024 59.858 58.000 -0.276 0.000 1.326 47 F CB -0.889 38.020 39.000 -0.151 0.000 1.027 47 F HN -0.072 nan 8.300 nan 0.000 0.497 48 A N 0.290 123.001 122.820 -0.182 0.000 2.070 48 A HA -0.124 4.177 4.320 -0.033 0.000 0.220 48 A C 2.199 179.645 177.584 -0.230 0.000 1.159 48 A CA 1.569 53.490 52.037 -0.192 0.000 0.656 48 A CB -1.109 17.861 19.000 -0.050 0.000 0.800 48 A HN 0.501 nan 8.150 nan 0.000 0.453 49 L N -0.770 120.277 121.223 -0.292 0.000 2.395 49 L HA 0.075 4.395 4.340 -0.033 0.000 0.218 49 L C 0.160 176.877 176.870 -0.254 0.000 1.130 49 L CA -0.015 54.691 54.840 -0.223 0.000 0.826 49 L CB -0.388 41.533 42.059 -0.231 0.000 0.941 49 L HN 0.263 nan 8.230 nan 0.000 0.451 50 L N 0.570 121.547 121.223 -0.411 0.000 2.281 50 L HA 0.181 4.501 4.340 -0.033 0.000 0.285 50 L C -0.033 176.750 176.870 -0.145 0.000 1.074 50 L CA -0.502 54.156 54.840 -0.304 0.000 0.817 50 L CB 0.550 42.343 42.059 -0.443 0.000 1.168 50 L HN -0.009 nan 8.230 nan 0.000 0.434 51 D N 2.602 122.967 120.400 -0.059 0.000 2.360 51 D HA 0.028 4.649 4.640 -0.033 0.000 0.242 51 D C 0.979 177.251 176.300 -0.047 0.000 1.184 51 D CA -0.260 53.705 54.000 -0.058 0.000 0.930 51 D CB 1.042 41.822 40.800 -0.034 0.000 1.161 51 D HN 0.338 nan 8.370 nan 0.000 0.447 52 K N 0.532 120.821 120.400 -0.185 0.000 2.209 52 K HA -0.113 4.188 4.320 -0.033 0.000 0.204 52 K C 0.588 177.150 176.600 -0.064 0.000 1.048 52 K CA 0.909 57.023 56.287 -0.289 0.000 0.940 52 K CB -0.036 32.297 32.500 -0.279 0.000 0.729 52 K HN 0.496 nan 8.250 nan 0.000 0.451 53 D N 0.207 120.602 120.400 -0.009 0.000 2.587 53 D HA -0.004 4.616 4.640 -0.033 0.000 0.233 53 D C 0.257 176.615 176.300 0.097 0.000 1.213 53 D CA -0.505 53.518 54.000 0.038 0.000 0.827 53 D CB -0.706 40.101 40.800 0.012 0.000 1.006 53 D HN -0.062 nan 8.370 nan 0.000 0.490 54 I N 1.421 122.076 120.570 0.142 0.000 2.533 54 I HA 0.063 4.213 4.170 -0.033 0.000 0.284 54 I C -0.413 175.875 176.117 0.286 0.000 1.109 54 I CA -0.115 61.300 61.300 0.192 0.000 1.412 54 I CB 0.275 38.377 38.000 0.171 0.000 1.396 54 I HN 0.121 nan 8.210 nan 0.000 0.543 55 H N 7.532 126.703 119.070 0.169 0.000 2.638 55 H HA 0.193 4.731 4.556 -0.032 0.000 0.303 55 H C -1.721 173.781 175.328 0.290 0.000 1.034 55 H CA -0.799 55.367 56.048 0.197 0.000 1.225 55 H CB 0.646 30.474 29.762 0.110 0.000 1.394 55 H HN 0.681 nan 8.280 nan 0.000 0.477 56 Y N 6.845 127.175 120.300 0.049 0.000 2.434 56 Y HA 0.230 4.760 4.550 -0.034 0.000 0.341 56 Y C -1.771 174.169 175.900 0.066 0.000 0.965 56 Y CA -0.826 57.316 58.100 0.071 0.000 1.205 56 Y CB 0.238 38.786 38.460 0.146 0.000 1.121 56 Y HN 0.506 nan 8.280 nan 0.000 0.507 57 F N 7.930 127.649 119.950 -0.386 0.000 2.539 57 F HA 0.555 5.064 4.527 -0.030 0.000 0.318 57 F C -1.334 174.368 175.800 -0.164 0.000 1.135 57 F CA -1.343 56.498 58.000 -0.265 0.000 0.915 57 F CB 1.560 40.315 39.000 -0.409 0.000 1.176 57 F HN 0.460 nan 8.300 nan 0.000 0.440 58 M N 10.125 129.381 119.600 -0.573 0.000 1.996 58 M HA 0.408 4.869 4.480 -0.033 0.000 0.268 58 M C -2.914 173.030 176.300 -0.594 0.000 0.888 58 M CA -1.874 53.142 55.300 -0.473 0.000 0.939 58 M CB 1.430 33.995 32.600 -0.058 0.000 1.736 58 M HN 0.251 nan 8.290 nan 0.000 0.407 59 P HA 0.180 nan 4.420 nan 0.000 0.274 59 P C -0.793 176.450 177.300 -0.096 0.000 1.237 59 P CA -0.250 62.582 63.100 -0.447 0.000 0.793 59 P CB 0.774 32.386 31.700 -0.148 0.000 0.977 60 L N 1.251 122.392 121.223 -0.138 0.000 2.461 60 L HA 0.302 4.623 4.340 -0.033 0.000 0.272 60 L C 1.291 178.185 176.870 0.041 0.000 1.197 60 L CA 0.060 54.837 54.840 -0.105 0.000 0.836 60 L CB -0.160 41.795 42.059 -0.173 0.000 1.105 60 L HN 0.390 nan 8.230 nan 0.000 0.477 61 R N 0.618 121.132 120.500 0.022 0.000 2.599 61 R HA 0.556 4.877 4.340 -0.033 0.000 0.295 61 R C -0.828 175.419 176.300 -0.090 0.000 0.963 61 R CA -0.379 55.643 56.100 -0.131 0.000 0.883 61 R CB 1.873 32.065 30.300 -0.182 0.000 1.171 61 R HN 0.835 nan 8.270 nan 0.000 0.450 62 T N -0.211 114.272 114.554 -0.119 0.000 2.916 62 T HA 0.413 4.744 4.350 -0.033 0.000 0.292 62 T C -0.483 174.176 174.700 -0.067 0.000 1.055 62 T CA -1.095 60.967 62.100 -0.063 0.000 1.009 62 T CB 1.416 70.264 68.868 -0.032 0.000 1.118 62 T HN 0.388 nan 8.240 nan 0.000 0.497 63 N N 2.444 121.120 118.700 -0.039 0.000 2.401 63 N HA 0.305 5.026 4.740 -0.033 0.000 0.255 63 N C -0.428 175.070 175.510 -0.019 0.000 1.110 63 N CA -0.388 52.644 53.050 -0.031 0.000 0.949 63 N CB 0.593 39.067 38.487 -0.021 0.000 1.110 63 N HN 0.397 nan 8.380 nan 0.000 0.490 64 R N 1.521 122.011 120.500 -0.018 0.000 2.807 64 R HA 0.463 4.783 4.340 -0.033 0.000 0.276 64 R C 0.265 176.565 176.300 0.001 0.000 0.979 64 R CA -0.832 55.266 56.100 -0.004 0.000 0.928 64 R CB 1.249 31.550 30.300 0.003 0.000 1.191 64 R HN 0.373 nan 8.270 nan 0.000 0.471 65 M N 2.174 121.778 119.600 0.007 0.000 2.243 65 M HA 0.148 4.608 4.480 -0.033 0.000 0.341 65 M C 1.939 178.248 176.300 0.014 0.000 1.130 65 M CA 0.021 55.326 55.300 0.009 0.000 1.162 65 M CB 0.013 32.618 32.600 0.009 0.000 1.497 65 M HN 0.578 nan 8.290 nan 0.000 0.456 66 I N 1.863 122.442 120.570 0.015 0.000 2.181 66 I HA -0.428 3.723 4.170 -0.033 0.000 0.247 66 I C 2.913 179.045 176.117 0.024 0.000 1.081 66 I CA 2.330 63.643 61.300 0.021 0.000 1.340 66 I CB -0.654 37.358 38.000 0.020 0.000 1.036 66 I HN 0.890 nan 8.210 nan 0.000 0.417 67 R N 1.038 121.549 120.500 0.019 0.000 2.080 67 R HA -0.154 4.167 4.340 -0.033 0.000 0.236 67 R C 1.681 177.995 176.300 0.023 0.000 1.137 67 R CA 1.979 58.089 56.100 0.018 0.000 0.943 67 R CB -1.546 28.762 30.300 0.014 0.000 0.846 67 R HN 0.546 nan 8.270 nan 0.000 0.431 68 E N 0.254 120.468 120.200 0.024 0.000 2.304 68 E HA 0.159 4.490 4.350 -0.033 0.000 0.212 68 E C 1.581 178.206 176.600 0.042 0.000 1.185 68 E CA 0.109 56.527 56.400 0.031 0.000 1.326 68 E CB 0.307 30.022 29.700 0.026 0.000 1.283 68 E HN 0.664 nan 8.360 nan 0.000 0.440 69 G N 1.379 110.207 108.800 0.048 0.000 2.432 69 G HA2 -0.352 3.588 3.960 -0.033 0.000 0.219 69 G HA3 -0.352 3.588 3.960 -0.033 0.000 0.219 69 G C 1.546 176.510 174.900 0.106 0.000 1.135 69 G CA 0.976 46.115 45.100 0.066 0.000 0.767 69 G HN 0.475 nan 8.290 nan 0.000 0.550 70 E N 0.386 120.651 120.200 0.108 0.000 2.401 70 E HA 0.151 4.481 4.350 -0.033 0.000 0.199 70 E C 2.014 178.724 176.600 0.184 0.000 1.023 70 E CA 0.923 57.418 56.400 0.157 0.000 0.859 70 E CB -0.407 29.353 29.700 0.100 0.000 0.780 70 E HN 0.519 nan 8.360 nan 0.000 0.523 71 L N -0.541 120.759 121.223 0.129 0.000 2.728 71 L HA 0.200 4.521 4.340 -0.033 0.000 0.238 71 L C 2.265 179.191 176.870 0.093 0.000 1.143 71 L CA 0.291 55.200 54.840 0.116 0.000 0.937 71 L CB 0.440 42.544 42.059 0.076 0.000 1.225 71 L HN 0.369 nan 8.230 nan 0.000 0.507 72 E N 1.004 121.252 120.200 0.079 0.000 2.021 72 E HA -0.191 4.139 4.350 -0.033 0.000 0.200 72 E C -0.065 176.477 176.600 -0.097 0.000 1.015 72 E CA 1.413 57.778 56.400 -0.057 0.000 0.824 72 E CB 0.019 29.629 29.700 -0.150 0.000 0.762 72 E HN 0.320 nan 8.360 nan 0.000 0.454 73 Y N 1.154 121.547 120.300 0.154 0.000 2.301 73 Y HA 0.121 4.652 4.550 -0.032 0.000 0.325 73 Y C 0.745 176.732 175.900 0.146 0.000 1.203 73 Y CA -0.531 57.669 58.100 0.167 0.000 1.255 73 Y CB 1.233 39.884 38.460 0.319 0.000 1.232 73 Y HN 0.051 nan 8.280 nan 0.000 0.501 74 S N 0.833 116.701 115.700 0.280 0.000 2.589 74 S HA 0.542 4.992 4.470 -0.033 0.000 0.265 74 S C 0.411 175.176 174.600 0.275 0.000 1.342 74 S CA -0.441 57.885 58.200 0.210 0.000 1.005 74 S CB 0.851 64.134 63.200 0.138 0.000 0.909 74 S HN 0.904 nan 8.310 nan 0.000 0.555 75 G N -0.088 108.833 108.800 0.203 0.000 2.531 75 G HA2 0.410 4.351 3.960 -0.033 0.000 0.313 75 G HA3 0.410 4.351 3.960 -0.033 0.000 0.313 75 G C 0.177 175.178 174.900 0.167 0.000 1.238 75 G CA -0.330 44.867 45.100 0.162 0.000 0.994 75 G HN 0.788 nan 8.290 nan 0.000 0.493 76 D N -1.804 118.626 120.400 0.050 0.000 2.378 76 D HA -0.081 4.540 4.640 -0.033 0.000 0.227 76 D C 1.316 177.632 176.300 0.028 0.000 1.012 76 D CA 0.737 54.723 54.000 -0.023 0.000 0.905 76 D CB 0.239 40.960 40.800 -0.131 0.000 0.895 76 D HN 0.454 nan 8.370 nan 0.000 0.532 77 Q N -0.303 119.530 119.800 0.055 0.000 2.139 77 Q HA 0.154 4.475 4.340 -0.033 0.000 0.219 77 Q C -0.624 175.418 176.000 0.070 0.000 0.805 77 Q CA -0.396 55.439 55.803 0.053 0.000 1.024 77 Q CB 0.867 29.626 28.738 0.035 0.000 1.163 77 Q HN 0.154 nan 8.270 nan 0.000 0.485 78 D N -0.158 120.301 120.400 0.098 0.000 2.440 78 D HA 0.305 4.926 4.640 -0.033 0.000 0.258 78 D C -0.003 176.356 176.300 0.097 0.000 1.092 78 D CA -0.554 53.500 54.000 0.089 0.000 1.016 78 D CB 1.143 42.001 40.800 0.096 0.000 1.141 78 D HN 0.027 nan 8.370 nan 0.000 0.552 79 L N 0.282 121.536 121.223 0.052 0.000 2.473 79 L HA 0.458 4.779 4.340 -0.033 0.000 0.268 79 L C 0.441 177.306 176.870 -0.009 0.000 1.215 79 L CA 0.053 54.906 54.840 0.022 0.000 0.823 79 L CB 0.446 42.491 42.059 -0.024 0.000 1.099 79 L HN 0.433 nan 8.230 nan 0.000 0.483 80 A N -0.148 122.641 122.820 -0.051 0.000 2.593 80 A HA 0.433 4.733 4.320 -0.033 0.000 0.290 80 A C 0.201 177.620 177.584 -0.275 0.000 1.126 80 A CA -0.619 51.310 52.037 -0.179 0.000 0.695 80 A CB 0.901 19.884 19.000 -0.028 0.000 1.290 80 A HN 0.786 nan 8.150 nan 0.000 0.414 81 H N -0.522 118.434 119.070 -0.190 0.000 2.395 81 H HA 0.142 4.680 4.556 -0.030 0.000 0.299 81 H C -0.566 174.398 175.328 -0.606 0.000 1.070 81 H CA 1.579 57.404 56.048 -0.373 0.000 1.356 81 H CB 0.042 29.584 29.762 -0.366 0.000 1.401 81 H HN 0.471 nan 8.280 nan 0.000 0.524 82 F N 0.212 120.204 119.950 0.069 0.000 2.581 82 F HA 0.282 4.788 4.527 -0.035 0.000 0.311 82 F C -0.523 175.389 175.800 0.186 0.000 1.113 82 F CA -0.961 57.130 58.000 0.151 0.000 0.935 82 F CB 2.583 41.722 39.000 0.231 0.000 1.232 82 F HN -0.203 nan 8.300 nan 0.000 0.445 83 D N 2.971 123.660 120.400 0.481 0.000 2.328 83 D HA 0.188 4.809 4.640 -0.033 0.000 0.243 83 D C -1.169 175.398 176.300 0.445 0.000 1.324 83 D CA -0.181 54.132 54.000 0.522 0.000 0.966 83 D CB 0.858 41.957 40.800 0.499 0.000 1.324 83 D HN 0.413 nan 8.370 nan 0.000 0.549 84 E N 0.872 121.347 120.200 0.459 0.000 2.277 84 E HA 0.506 4.836 4.350 -0.033 0.000 0.266 84 E C 0.319 177.157 176.600 0.397 0.000 0.901 84 E CA -0.691 55.955 56.400 0.411 0.000 0.782 84 E CB 1.972 31.925 29.700 0.421 0.000 1.228 84 E HN 0.435 nan 8.360 nan 0.000 0.424 85 T N -2.747 111.992 114.554 0.308 0.000 2.905 85 T HA 0.229 4.560 4.350 -0.033 0.000 0.283 85 T C 1.050 175.913 174.700 0.270 0.000 1.031 85 T CA -0.557 61.709 62.100 0.276 0.000 1.002 85 T CB 1.299 70.296 68.868 0.215 0.000 1.200 85 T HN 0.519 nan 8.240 nan 0.000 0.560 86 H N 0.040 119.215 119.070 0.176 0.000 2.353 86 H HA -0.095 4.442 4.556 -0.032 0.000 0.300 86 H C 1.940 177.445 175.328 0.294 0.000 1.090 86 H CA 2.454 58.625 56.048 0.205 0.000 1.327 86 H CB 0.057 29.882 29.762 0.106 0.000 1.383 86 H HN 0.919 nan 8.280 nan 0.000 0.508 87 E N -0.046 120.338 120.200 0.306 0.000 2.077 87 E HA -0.150 4.180 4.350 -0.033 0.000 0.193 87 E C 2.134 178.842 176.600 0.180 0.000 0.989 87 E CA 2.094 58.615 56.400 0.202 0.000 0.800 87 E CB 0.063 29.837 29.700 0.123 0.000 0.746 87 E HN 0.610 nan 8.360 nan 0.000 0.452 88 T N -1.123 113.541 114.554 0.183 0.000 2.857 88 T HA -0.086 4.245 4.350 -0.033 0.000 0.266 88 T C 1.953 176.749 174.700 0.160 0.000 1.048 88 T CA 0.828 63.029 62.100 0.169 0.000 1.139 88 T CB -0.084 68.898 68.868 0.190 0.000 0.874 88 T HN 0.028 nan 8.240 nan 0.000 0.455 89 M N 0.395 120.094 119.600 0.165 0.000 2.159 89 M HA 0.035 4.495 4.480 -0.033 0.000 0.263 89 M C 2.156 178.390 176.300 -0.109 0.000 1.063 89 M CA 1.250 56.610 55.300 0.101 0.000 1.110 89 M CB -1.297 31.404 32.600 0.168 0.000 1.374 89 M HN 0.388 nan 8.290 nan 0.000 0.411 90 Y N 0.990 121.135 120.300 -0.257 0.000 2.128 90 Y HA -0.172 4.359 4.550 -0.032 0.000 0.284 90 Y C 2.332 178.026 175.900 -0.342 0.000 1.154 90 Y CA 2.033 59.803 58.100 -0.550 0.000 1.149 90 Y CB -0.805 37.563 38.460 -0.153 0.000 0.976 90 Y HN 0.252 nan 8.280 nan 0.000 0.505 91 G N -0.320 108.552 108.800 0.121 0.000 2.408 91 G HA2 -0.220 3.720 3.960 -0.033 0.000 0.217 91 G HA3 -0.220 3.720 3.960 -0.033 0.000 0.217 91 G C 1.751 176.637 174.900 -0.023 0.000 1.150 91 G CA 0.736 45.880 45.100 0.074 0.000 0.776 91 G HN 0.367 nan 8.290 nan 0.000 0.542 92 R N -0.286 120.210 120.500 -0.007 0.000 2.092 92 R HA 0.043 4.363 4.340 -0.033 0.000 0.231 92 R C 2.388 178.671 176.300 -0.029 0.000 1.119 92 R CA 0.826 56.953 56.100 0.046 0.000 0.970 92 R CB -0.240 30.184 30.300 0.208 0.000 0.864 92 R HN 0.272 nan 8.270 nan 0.000 0.440 93 I N 0.514 120.942 120.570 -0.237 0.000 2.439 93 I HA -0.176 3.975 4.170 -0.033 0.000 0.251 93 I C 2.379 178.291 176.117 -0.342 0.000 1.139 93 I CA 1.157 62.231 61.300 -0.377 0.000 1.438 93 I CB -0.790 36.788 38.000 -0.702 0.000 1.085 93 I HN 0.154 nan 8.210 nan 0.000 0.427 94 R N 1.325 121.618 120.500 -0.345 0.000 2.096 94 R HA -0.205 4.115 4.340 -0.033 0.000 0.235 94 R C 2.339 178.539 176.300 -0.167 0.000 1.127 94 R CA 1.632 57.584 56.100 -0.246 0.000 0.968 94 R CB -0.027 30.175 30.300 -0.163 0.000 0.861 94 R HN 0.277 nan 8.270 nan 0.000 0.440 95 K N -0.222 120.090 120.400 -0.145 0.000 2.031 95 K HA -0.067 4.234 4.320 -0.033 0.000 0.205 95 K C 1.864 178.359 176.600 -0.175 0.000 1.049 95 K CA 1.276 57.477 56.287 -0.142 0.000 0.939 95 K CB -0.211 32.227 32.500 -0.104 0.000 0.717 95 K HN 0.103 nan 8.250 nan 0.000 0.438 96 V N 1.882 121.675 119.914 -0.201 0.000 2.490 96 V HA -0.182 3.918 4.120 -0.033 0.000 0.250 96 V C 2.003 177.957 176.094 -0.233 0.000 1.061 96 V CA 2.519 64.649 62.300 -0.284 0.000 1.064 96 V CB -0.464 31.069 31.823 -0.483 0.000 0.670 96 V HN 0.781 nan 8.190 nan 0.000 0.461 97 T N -2.899 111.550 114.554 -0.175 0.000 3.100 97 T HA 0.093 4.423 4.350 -0.033 0.000 0.253 97 T C 1.104 175.757 174.700 -0.078 0.000 1.118 97 T CA 0.752 62.814 62.100 -0.064 0.000 1.058 97 T CB -0.111 68.735 68.868 -0.037 0.000 0.953 97 T HN 0.414 nan 8.240 nan 0.000 0.515 98 S N 0.686 116.309 115.700 -0.129 0.000 2.592 98 S HA 0.150 4.600 4.470 -0.033 0.000 0.271 98 S C 0.739 175.233 174.600 -0.175 0.000 1.326 98 S CA -0.582 57.527 58.200 -0.151 0.000 1.024 98 S CB 0.501 63.586 63.200 -0.191 0.000 0.921 98 S HN 0.220 nan 8.310 nan 0.000 0.527 99 D N 1.730 122.028 120.400 -0.169 0.000 2.312 99 D HA -0.036 4.584 4.640 -0.033 0.000 0.211 99 D C 1.458 177.522 176.300 -0.393 0.000 0.964 99 D CA 1.046 54.945 54.000 -0.169 0.000 0.877 99 D CB -0.007 40.744 40.800 -0.082 0.000 0.924 99 D HN 0.453 nan 8.370 nan 0.000 0.515 100 V N -2.769 116.787 119.914 -0.597 0.000 3.483 100 V HA 0.449 4.550 4.120 -0.033 0.000 0.301 100 V C 1.084 176.353 176.094 -1.374 0.000 1.389 100 V CA -0.214 61.309 62.300 -1.295 0.000 1.101 100 V CB 0.262 31.630 31.823 -0.759 0.000 0.971 100 V HN -0.041 nan 8.190 nan 0.000 0.434 101 G N 0.253 108.616 108.800 -0.728 0.000 2.741 101 G HA2 0.246 4.186 3.960 -0.033 0.000 0.301 101 G HA3 0.246 4.186 3.960 -0.033 0.000 0.301 101 G C 0.242 174.963 174.900 -0.299 0.000 0.834 101 G CA -0.402 44.424 45.100 -0.456 0.000 1.683 101 G HN 0.649 nan 8.290 nan 0.000 0.506 102 W N 2.040 123.329 121.300 -0.018 0.000 2.402 102 W HA 0.009 4.648 4.660 -0.034 0.000 0.286 102 W C 2.405 178.913 176.519 -0.018 0.000 1.221 102 W CA 0.438 57.775 57.345 -0.014 0.000 1.257 102 W CB 0.161 29.614 29.460 -0.011 0.000 1.120 102 W HN 0.562 nan 8.180 nan 0.000 0.551 103 A N 0.213 123.124 122.820 0.152 0.000 2.019 103 A HA -0.129 4.171 4.320 -0.033 0.000 0.219 103 A C 1.526 179.131 177.584 0.035 0.000 1.164 103 A CA 1.369 53.450 52.037 0.075 0.000 0.644 103 A CB -0.218 18.798 19.000 0.027 0.000 0.805 103 A HN 0.134 nan 8.150 nan 0.000 0.449 104 E N -0.621 119.587 120.200 0.013 0.000 2.887 104 E HA 0.146 4.476 4.350 -0.033 0.000 0.206 104 E C -1.057 175.560 176.600 0.029 0.000 0.983 104 E CA -0.125 56.277 56.400 0.004 0.000 1.141 104 E CB 0.091 29.762 29.700 -0.050 0.000 1.061 104 E HN 0.440 nan 8.360 nan 0.000 0.468 105 N N 1.461 120.203 118.700 0.070 0.000 2.594 105 N HA 0.246 4.966 4.740 -0.033 0.000 0.280 105 N C -2.944 172.665 175.510 0.166 0.000 1.156 105 N CA -1.608 51.501 53.050 0.099 0.000 0.831 105 N CB 1.394 39.919 38.487 0.064 0.000 1.379 105 N HN -0.243 nan 8.380 nan 0.000 0.536 106 P HA 0.193 nan 4.420 nan 0.000 0.266 106 P C -2.515 174.823 177.300 0.062 0.000 1.195 106 P CA -0.609 62.536 63.100 0.075 0.000 0.768 106 P CB 0.091 31.826 31.700 0.058 0.000 0.838 107 P HA 0.034 nan 4.420 nan 0.000 0.270 107 P C -0.348 176.978 177.300 0.042 0.000 1.223 107 P CA 0.080 63.215 63.100 0.059 0.000 0.785 107 P CB 0.582 32.330 31.700 0.080 0.000 0.923 108 S N 1.093 116.815 115.700 0.037 0.000 2.661 108 S HA 0.373 4.824 4.470 -0.033 0.000 0.265 108 S C 0.354 174.962 174.600 0.013 0.000 1.225 108 S CA -0.648 57.563 58.200 0.018 0.000 0.986 108 S CB 0.334 63.535 63.200 0.002 0.000 1.008 108 S HN 0.333 nan 8.310 nan 0.000 0.565 109 R N 1.424 121.929 120.500 0.008 0.000 2.371 109 R HA 0.391 4.711 4.340 -0.033 0.000 0.312 109 R C -0.577 175.738 176.300 0.025 0.000 0.980 109 R CA -0.346 55.758 56.100 0.007 0.000 0.867 109 R CB 1.332 31.645 30.300 0.022 0.000 1.163 109 R HN 0.756 nan 8.270 nan 0.000 0.492 110 T N -0.525 114.029 114.554 0.001 0.000 2.918 110 T HA 0.614 4.945 4.350 -0.033 0.000 0.286 110 T C -0.260 174.454 174.700 0.024 0.000 1.026 110 T CA -1.039 61.061 62.100 -0.000 0.000 1.031 110 T CB 2.149 70.987 68.868 -0.049 0.000 1.046 110 T HN 0.323 nan 8.240 nan 0.000 0.479 111 R N 0.963 121.482 120.500 0.030 0.000 2.500 111 R HA 0.393 4.713 4.340 -0.033 0.000 0.299 111 R C -1.621 174.680 176.300 0.000 0.000 1.038 111 R CA -0.562 55.567 56.100 0.048 0.000 0.903 111 R CB 0.165 30.485 30.300 0.033 0.000 1.177 111 R HN 0.855 nan 8.270 nan 0.000 0.455 112 H N 3.975 123.036 119.070 -0.014 0.000 2.911 112 H HA 0.249 4.788 4.556 -0.028 0.000 0.273 112 H C -0.550 174.804 175.328 0.044 0.000 1.157 112 H CA -0.402 55.645 56.048 -0.001 0.000 1.402 112 H CB 0.630 30.345 29.762 -0.079 0.000 1.463 112 H HN 0.251 nan 8.280 nan 0.000 0.475 113 L N 5.302 126.623 121.223 0.163 0.000 2.270 113 L HA 0.263 4.583 4.340 -0.033 0.000 0.286 113 L C -0.834 176.136 176.870 0.167 0.000 1.059 113 L CA -0.400 54.513 54.840 0.122 0.000 0.839 113 L CB 0.187 42.290 42.059 0.074 0.000 1.221 113 L HN 0.347 nan 8.230 nan 0.000 0.431 114 V N 4.345 124.366 119.914 0.178 0.000 2.439 114 V HA 0.732 4.833 4.120 -0.033 0.000 0.282 114 V C 0.312 176.536 176.094 0.217 0.000 1.039 114 V CA -0.122 62.302 62.300 0.206 0.000 0.913 114 V CB 1.108 33.073 31.823 0.237 0.000 0.983 114 V HN 0.863 nan 8.190 nan 0.000 0.460 115 S N 2.633 118.423 115.700 0.150 0.000 2.800 115 S HA 0.453 4.903 4.470 -0.033 0.000 0.293 115 S C -0.374 174.265 174.600 0.065 0.000 1.209 115 S CA -0.354 57.923 58.200 0.128 0.000 0.884 115 S CB 1.037 64.289 63.200 0.086 0.000 1.244 115 S HN 0.901 nan 8.310 nan 0.000 0.540 116 N N -0.149 118.574 118.700 0.040 0.000 2.735 116 N HA -0.132 4.588 4.740 -0.033 0.000 0.248 116 N C -0.685 174.815 175.510 -0.018 0.000 1.083 116 N CA 0.909 53.959 53.050 -0.001 0.000 0.703 116 N CB -1.650 36.827 38.487 -0.017 0.000 1.005 116 N HN 0.367 nan 8.380 nan 0.000 0.550 117 V N 1.047 120.967 119.914 0.011 0.000 2.439 117 V HA 0.192 4.292 4.120 -0.033 0.000 0.271 117 V C 0.931 177.017 176.094 -0.014 0.000 1.040 117 V CA 0.099 62.407 62.300 0.013 0.000 1.002 117 V CB 0.377 32.243 31.823 0.071 0.000 1.000 117 V HN 0.185 nan 8.190 nan 0.000 0.477 118 I N 5.851 126.389 120.570 -0.052 0.000 2.382 118 I HA 0.414 4.564 4.170 -0.033 0.000 0.286 118 I C -0.384 175.770 176.117 0.060 0.000 1.002 118 I CA -0.607 60.693 61.300 0.001 0.000 1.135 118 I CB 1.878 39.891 38.000 0.022 0.000 1.288 118 I HN 0.282 nan 8.210 nan 0.000 0.448 119 V N 6.443 126.430 119.914 0.122 0.000 2.472 119 V HA 0.463 4.563 4.120 -0.033 0.000 0.290 119 V C -0.062 176.194 176.094 0.271 0.000 1.037 119 V CA -0.678 61.710 62.300 0.147 0.000 0.908 119 V CB 1.744 33.578 31.823 0.017 0.000 0.985 119 V HN 0.637 nan 8.190 nan 0.000 0.454 120 K N 2.844 123.446 120.400 0.337 0.000 2.482 120 K HA 0.470 4.770 4.320 -0.033 0.000 0.251 120 K C -0.854 175.926 176.600 0.299 0.000 0.936 120 K CA -0.626 55.848 56.287 0.312 0.000 0.791 120 K CB 2.291 34.981 32.500 0.316 0.000 1.213 120 K HN 0.804 nan 8.250 nan 0.000 0.428 121 E N 1.903 122.247 120.200 0.240 0.000 2.259 121 E HA 0.093 4.424 4.350 -0.033 0.000 0.281 121 E C -0.002 176.622 176.600 0.040 0.000 1.027 121 E CA -0.124 56.370 56.400 0.157 0.000 0.838 121 E CB 1.118 30.906 29.700 0.145 0.000 1.066 121 E HN 0.680 nan 8.360 nan 0.000 0.401 122 T N 0.359 114.882 114.554 -0.052 0.000 2.906 122 T HA 0.539 4.870 4.350 -0.033 0.000 0.283 122 T C 1.232 175.894 174.700 -0.064 0.000 1.098 122 T CA 0.015 62.090 62.100 -0.042 0.000 0.960 122 T CB 0.702 69.547 68.868 -0.037 0.000 1.776 122 T HN 0.372 nan 8.240 nan 0.000 0.594 123 A N 0.707 123.495 122.820 -0.053 0.000 1.835 123 A HA 0.179 4.480 4.320 -0.033 0.000 0.215 123 A C 1.548 179.091 177.584 -0.069 0.000 1.199 123 A CA 1.295 53.302 52.037 -0.050 0.000 0.615 123 A CB -1.666 17.312 19.000 -0.037 0.000 0.838 123 A HN 0.847 nan 8.150 nan 0.000 0.444 124 T N 3.173 117.676 114.554 -0.084 0.000 2.853 124 T HA 0.378 4.708 4.350 -0.033 0.000 0.298 124 T C -2.442 172.164 174.700 -0.157 0.000 0.978 124 T CA -0.751 61.288 62.100 -0.101 0.000 1.152 124 T CB 0.714 69.525 68.868 -0.094 0.000 0.914 124 T HN 0.288 nan 8.240 nan 0.000 0.539 125 P HA 0.115 nan 4.420 nan 0.000 0.269 125 P C 0.113 177.280 177.300 -0.223 0.000 1.209 125 P CA 0.047 63.048 63.100 -0.164 0.000 0.776 125 P CB 0.397 32.044 31.700 -0.088 0.000 0.876 126 D N -1.298 118.897 120.400 -0.342 0.000 3.079 126 D HA -0.106 4.514 4.640 -0.033 0.000 0.214 126 D C -0.445 175.546 176.300 -0.515 0.000 1.145 126 D CA 1.361 55.158 54.000 -0.338 0.000 0.958 126 D CB -1.787 38.973 40.800 -0.067 0.000 1.117 126 D HN 0.383 nan 8.370 nan 0.000 0.416 127 T N 0.265 114.388 114.554 -0.719 0.000 2.829 127 T HA 0.665 4.995 4.350 -0.033 0.000 0.280 127 T C -0.108 174.162 174.700 -0.717 0.000 0.999 127 T CA -0.419 61.391 62.100 -0.482 0.000 0.983 127 T CB 1.200 69.943 68.868 -0.207 0.000 0.968 127 T HN -0.085 nan 8.240 nan 0.000 0.446 128 F N 0.918 120.888 119.950 0.033 0.000 2.576 128 F HA 0.482 4.990 4.527 -0.033 0.000 0.313 128 F C 0.427 176.260 175.800 0.055 0.000 1.078 128 F CA -1.111 56.907 58.000 0.029 0.000 0.921 128 F CB 1.824 40.805 39.000 -0.032 0.000 1.232 128 F HN 0.418 nan 8.300 nan 0.000 0.459 129 E N 2.305 122.684 120.200 0.297 0.000 2.092 129 E HA 0.592 4.922 4.350 -0.033 0.000 0.271 129 E C -1.649 175.180 176.600 0.382 0.000 0.919 129 E CA -0.464 56.126 56.400 0.317 0.000 0.760 129 E CB 1.319 31.206 29.700 0.311 0.000 1.106 129 E HN 0.471 nan 8.360 nan 0.000 0.408 130 V N 4.034 124.100 119.914 0.254 0.000 2.604 130 V HA 0.366 4.467 4.120 -0.033 0.000 0.305 130 V C -0.349 175.673 176.094 -0.120 0.000 1.043 130 V CA -1.081 61.282 62.300 0.105 0.000 0.888 130 V CB 1.790 33.700 31.823 0.146 0.000 0.995 130 V HN 0.625 nan 8.190 nan 0.000 0.429 131 N N 2.373 120.792 118.700 -0.468 0.000 2.372 131 N HA 0.679 5.400 4.740 -0.033 0.000 0.285 131 N C -0.785 174.568 175.510 -0.261 0.000 1.008 131 N CA -0.179 52.521 53.050 -0.583 0.000 0.880 131 N CB 1.755 39.437 38.487 -1.341 0.000 1.239 131 N HN 0.909 nan 8.380 nan 0.000 0.484 132 S N 1.764 117.368 115.700 -0.160 0.000 2.540 132 S HA 0.848 5.298 4.470 -0.033 0.000 0.275 132 S C -0.738 173.849 174.600 -0.023 0.000 1.123 132 S CA -1.015 57.123 58.200 -0.104 0.000 0.907 132 S CB 1.340 64.413 63.200 -0.211 0.000 1.081 132 S HN 0.663 nan 8.310 nan 0.000 0.476 133 A N 1.957 124.774 122.820 -0.004 0.000 2.279 133 A HA 0.927 5.228 4.320 -0.033 0.000 0.303 133 A C -0.426 177.222 177.584 0.106 0.000 1.108 133 A CA -0.770 51.262 52.037 -0.008 0.000 0.830 133 A CB 0.107 19.077 19.000 -0.050 0.000 1.106 133 A HN 1.648 nan 8.150 nan 0.000 0.493 134 F N -1.259 118.696 119.950 0.008 0.000 2.686 134 F HA 0.806 5.312 4.527 -0.034 0.000 0.311 134 F C -1.350 174.487 175.800 0.062 0.000 1.128 134 F CA -1.361 56.661 58.000 0.037 0.000 0.946 134 F CB 1.195 40.227 39.000 0.054 0.000 1.336 134 F HN 0.359 nan 8.300 nan 0.000 0.457 135 I N 2.921 123.667 120.570 0.294 0.000 2.447 135 I HA 0.378 4.528 4.170 -0.033 0.000 0.287 135 I C -1.368 174.957 176.117 0.347 0.000 1.023 135 I CA -0.735 60.717 61.300 0.254 0.000 1.083 135 I CB 2.134 40.206 38.000 0.120 0.000 1.245 135 I HN 0.670 nan 8.210 nan 0.000 0.434 136 L N 7.291 128.763 121.223 0.414 0.000 2.272 136 L HA 0.365 4.686 4.340 -0.033 0.000 0.284 136 L C -0.984 176.010 176.870 0.207 0.000 1.045 136 L CA -0.602 54.329 54.840 0.153 0.000 0.842 136 L CB 0.473 42.506 42.059 -0.044 0.000 1.224 136 L HN 0.505 nan 8.230 nan 0.000 0.430 137 Y N 5.531 125.830 120.300 -0.001 0.000 2.393 137 Y HA 0.291 4.819 4.550 -0.036 0.000 0.338 137 Y C -0.116 175.765 175.900 -0.030 0.000 1.029 137 Y CA -0.106 57.984 58.100 -0.016 0.000 1.239 137 Y CB 0.309 38.750 38.460 -0.032 0.000 1.170 137 Y HN 0.465 nan 8.280 nan 0.000 0.515 138 R N 6.970 127.291 120.500 -0.299 0.000 2.388 138 R HA 0.247 4.567 4.340 -0.033 0.000 0.314 138 R C -1.680 174.438 176.300 -0.305 0.000 0.959 138 R CA -0.365 55.633 56.100 -0.170 0.000 0.851 138 R CB 0.800 31.111 30.300 0.018 0.000 1.168 138 R HN 0.892 nan 8.270 nan 0.000 0.472 139 N N 4.210 122.821 118.700 -0.147 0.000 2.342 139 N HA 0.383 5.103 4.740 -0.033 0.000 0.293 139 N C -1.078 174.415 175.510 -0.030 0.000 1.026 139 N CA -0.373 52.622 53.050 -0.093 0.000 0.857 139 N CB 1.753 40.279 38.487 0.064 0.000 1.256 139 N HN 0.724 nan 8.380 nan 0.000 0.484 140 R N 3.212 123.692 120.500 -0.032 0.000 2.799 140 R HA 0.522 4.842 4.340 -0.033 0.000 0.270 140 R C 0.384 176.681 176.300 -0.005 0.000 1.010 140 R CA -0.594 55.500 56.100 -0.009 0.000 0.916 140 R CB 0.971 31.267 30.300 -0.006 0.000 1.228 140 R HN 0.466 nan 8.270 nan 0.000 0.469 141 L N -1.130 120.096 121.223 0.006 0.000 6.412 141 L HA -0.428 3.892 4.340 -0.033 0.000 0.053 141 L C 1.484 178.356 176.870 0.004 0.000 2.199 141 L CA 1.747 56.591 54.840 0.006 0.000 1.611 141 L CB -1.167 40.894 42.059 0.002 0.000 2.801 141 L HN 0.872 nan 8.230 nan 0.000 1.044 142 E N -0.561 119.638 120.200 -0.001 0.000 2.057 142 E HA 0.039 4.369 4.350 -0.033 0.000 0.190 142 E C 1.446 178.046 176.600 -0.002 0.000 0.969 142 E CA 1.078 57.478 56.400 -0.001 0.000 0.812 142 E CB 0.211 29.909 29.700 -0.004 0.000 0.777 142 E HN 0.354 nan 8.360 nan 0.000 0.455 143 R N -0.009 120.486 120.500 -0.009 0.000 2.519 143 R HA 0.144 4.464 4.340 -0.033 0.000 0.375 143 R C -0.161 176.122 176.300 -0.029 0.000 0.926 143 R CA -0.071 56.022 56.100 -0.012 0.000 1.166 143 R CB 0.835 31.127 30.300 -0.012 0.000 1.626 143 R HN 0.068 nan 8.270 nan 0.000 0.529 144 Q N 1.742 121.520 119.800 -0.037 0.000 2.297 144 Q HA 0.221 4.541 4.340 -0.033 0.000 0.267 144 Q C -1.060 174.875 176.000 -0.107 0.000 1.006 144 Q CA 0.332 56.098 55.803 -0.062 0.000 0.896 144 Q CB 1.040 29.748 28.738 -0.050 0.000 1.186 144 Q HN -0.118 nan 8.270 nan 0.000 0.392 145 V N 5.338 125.159 119.914 -0.155 0.000 2.482 145 V HA 0.291 4.392 4.120 -0.033 0.000 0.295 145 V C -1.021 174.877 176.094 -0.327 0.000 1.026 145 V CA -0.809 61.317 62.300 -0.289 0.000 0.856 145 V CB 1.946 33.613 31.823 -0.260 0.000 1.001 145 V HN 0.807 nan 8.190 nan 0.000 0.424 146 D N 5.667 125.823 120.400 -0.407 0.000 2.408 146 D HA 0.547 5.167 4.640 -0.033 0.000 0.243 146 D C -0.559 175.340 176.300 -0.669 0.000 1.075 146 D CA -0.137 53.564 54.000 -0.499 0.000 0.832 146 D CB 2.855 43.425 40.800 -0.383 0.000 1.162 146 D HN 0.335 nan 8.370 nan 0.000 0.515 147 I N 2.388 122.560 120.570 -0.663 0.000 2.378 147 I HA 0.348 4.499 4.170 -0.033 0.000 0.291 147 I C -0.564 175.216 176.117 -0.562 0.000 0.992 147 I CA -0.701 60.327 61.300 -0.455 0.000 1.154 147 I CB 0.778 38.661 38.000 -0.194 0.000 1.315 147 I HN 0.097 nan 8.210 nan 0.000 0.448 148 F N 4.576 124.564 119.950 0.063 0.000 2.508 148 F HA 0.826 5.348 4.527 -0.009 0.000 0.325 148 F C 0.303 176.166 175.800 0.105 0.000 1.090 148 F CA -0.687 57.402 58.000 0.149 0.000 0.945 148 F CB 1.864 41.105 39.000 0.401 0.000 1.156 148 F HN 0.414 nan 8.300 nan 0.000 0.463 149 A N 1.171 124.066 122.820 0.126 0.000 2.498 149 A HA 0.994 5.294 4.320 -0.033 0.000 0.298 149 A C -0.376 176.933 177.584 -0.458 0.000 1.075 149 A CA -0.158 51.756 52.037 -0.206 0.000 0.714 149 A CB 1.762 20.681 19.000 -0.133 0.000 1.299 149 A HN 1.333 nan 8.150 nan 0.000 0.407 150 G N -0.100 108.151 108.800 -0.915 0.000 2.323 150 G HA2 0.527 4.467 3.960 -0.033 0.000 0.291 150 G HA3 0.527 4.467 3.960 -0.033 0.000 0.291 150 G C -1.392 173.069 174.900 -0.731 0.000 1.278 150 G CA 0.020 44.686 45.100 -0.723 0.000 0.860 150 G HN 1.329 nan 8.290 nan 0.000 0.504 151 E N -0.826 119.223 120.200 -0.251 0.000 2.336 151 E HA 0.787 5.118 4.350 -0.033 0.000 0.267 151 E C -0.918 175.773 176.600 0.151 0.000 0.906 151 E CA -1.095 55.289 56.400 -0.025 0.000 0.781 151 E CB 2.438 32.106 29.700 -0.053 0.000 1.261 151 E HN 0.496 nan 8.360 nan 0.000 0.436 152 R N 1.190 121.771 120.500 0.135 0.000 2.562 152 R HA 0.475 4.796 4.340 -0.033 0.000 0.298 152 R C -0.715 175.590 176.300 0.008 0.000 0.961 152 R CA -0.974 55.170 56.100 0.072 0.000 0.881 152 R CB 2.004 32.331 30.300 0.045 0.000 1.159 152 R HN 0.444 nan 8.270 nan 0.000 0.450 153 R N 1.469 121.990 120.500 0.036 0.000 2.320 153 R HA 0.274 4.595 4.340 -0.033 0.000 0.319 153 R C -1.235 175.152 176.300 0.145 0.000 0.969 153 R CA -0.548 55.611 56.100 0.098 0.000 0.857 153 R CB 1.103 31.505 30.300 0.170 0.000 1.160 153 R HN 0.443 nan 8.270 nan 0.000 0.491 154 D N 1.395 121.897 120.400 0.171 0.000 2.252 154 D HA 0.317 4.937 4.640 -0.033 0.000 0.245 154 D C -0.724 175.691 176.300 0.191 0.000 1.009 154 D CA -0.484 53.636 54.000 0.200 0.000 0.870 154 D CB 2.405 43.373 40.800 0.280 0.000 1.251 154 D HN 0.038 nan 8.370 nan 0.000 0.460 155 V N 2.799 122.812 119.914 0.165 0.000 2.357 155 V HA 0.382 4.483 4.120 -0.033 0.000 0.284 155 V C -0.248 175.909 176.094 0.105 0.000 1.018 155 V CA -0.602 61.780 62.300 0.136 0.000 0.841 155 V CB 0.853 32.746 31.823 0.115 0.000 0.991 155 V HN 0.314 nan 8.190 nan 0.000 0.437 156 L N 5.974 127.256 121.223 0.099 0.000 2.325 156 L HA 0.635 4.956 4.340 -0.033 0.000 0.281 156 L C 0.043 177.029 176.870 0.193 0.000 1.004 156 L CA -0.613 54.256 54.840 0.048 0.000 0.823 156 L CB 1.981 43.916 42.059 -0.208 0.000 1.236 156 L HN 0.529 nan 8.230 nan 0.000 0.415 157 R N 2.297 122.884 120.500 0.145 0.000 2.474 157 R HA 0.473 4.793 4.340 -0.033 0.000 0.295 157 R C -0.341 176.073 176.300 0.191 0.000 0.980 157 R CA -0.878 55.306 56.100 0.139 0.000 0.934 157 R CB 1.463 31.780 30.300 0.028 0.000 1.101 157 R HN 0.467 nan 8.270 nan 0.000 0.469 158 R N 1.132 121.709 120.500 0.128 0.000 2.570 158 R HA 0.262 4.583 4.340 -0.033 0.000 0.277 158 R C -0.525 175.673 176.300 -0.170 0.000 1.039 158 R CA 0.259 56.254 56.100 -0.175 0.000 1.065 158 R CB 0.879 31.097 30.300 -0.137 0.000 0.964 158 R HN 0.620 nan 8.270 nan 0.000 0.428 159 A N 1.620 124.286 122.820 -0.256 0.000 2.556 159 A HA 0.186 4.486 4.320 -0.033 0.000 0.294 159 A C -0.751 176.743 177.584 -0.150 0.000 1.091 159 A CA -0.695 51.252 52.037 -0.150 0.000 0.704 159 A CB 1.712 20.655 19.000 -0.096 0.000 1.300 159 A HN 0.635 nan 8.150 nan 0.000 0.406 160 D N 1.111 121.452 120.400 -0.098 0.000 3.060 160 D HA 0.140 4.761 4.640 -0.033 0.000 0.245 160 D C -0.134 176.133 176.300 -0.056 0.000 1.274 160 D CA 0.062 54.014 54.000 -0.079 0.000 0.864 160 D CB -0.428 40.334 40.800 -0.062 0.000 1.073 160 D HN 0.596 nan 8.370 nan 0.000 0.473 161 N N -1.442 117.228 118.700 -0.051 0.000 2.671 161 N HA 0.070 4.790 4.740 -0.033 0.000 0.303 161 N C 0.723 176.229 175.510 -0.007 0.000 1.277 161 N CA -0.726 52.312 53.050 -0.020 0.000 0.933 161 N CB 0.111 38.597 38.487 -0.002 0.000 1.190 161 N HN -0.199 nan 8.380 nan 0.000 0.600 162 N N -1.389 117.319 118.700 0.013 0.000 2.453 162 N HA -0.031 4.690 4.740 -0.033 0.000 0.183 162 N C 0.360 175.900 175.510 0.050 0.000 1.041 162 N CA 0.431 53.494 53.050 0.021 0.000 0.900 162 N CB 0.026 38.523 38.487 0.018 0.000 0.961 162 N HN 0.394 nan 8.380 nan 0.000 0.443 163 L N -1.058 120.224 121.223 0.097 0.000 2.556 163 L HA 0.324 4.644 4.340 -0.033 0.000 0.226 163 L C 1.610 178.628 176.870 0.247 0.000 1.089 163 L CA 0.725 55.690 54.840 0.208 0.000 0.864 163 L CB 0.465 42.708 42.059 0.306 0.000 1.067 163 L HN 0.206 nan 8.230 nan 0.000 0.477 164 G N -1.142 107.687 108.800 0.048 0.000 2.234 164 G HA2 -0.276 3.665 3.960 -0.033 0.000 0.235 164 G HA3 -0.276 3.665 3.960 -0.033 0.000 0.235 164 G C 0.252 174.785 174.900 -0.611 0.000 0.997 164 G CA -0.056 44.897 45.100 -0.245 0.000 0.623 164 G HN 0.155 nan 8.290 nan 0.000 0.514 165 F N 0.953 120.814 119.950 -0.148 0.000 2.613 165 F HA 0.724 5.232 4.527 -0.032 0.000 0.314 165 F C 0.465 176.116 175.800 -0.247 0.000 1.075 165 F CA -0.252 57.516 58.000 -0.387 0.000 0.945 165 F CB 2.283 40.668 39.000 -1.025 0.000 1.310 165 F HN 0.339 nan 8.300 nan 0.000 0.467 166 S N 0.554 116.243 115.700 -0.019 0.000 2.600 166 S HA 0.821 5.272 4.470 -0.033 0.000 0.300 166 S C -1.040 173.558 174.600 -0.003 0.000 1.087 166 S CA -0.817 57.384 58.200 0.002 0.000 0.965 166 S CB 1.710 64.897 63.200 -0.022 0.000 1.089 166 S HN 0.471 nan 8.310 nan 0.000 0.496 167 I N 2.037 122.625 120.570 0.030 0.000 2.307 167 I HA 0.450 4.600 4.170 -0.033 0.000 0.289 167 I C 1.063 177.213 176.117 0.055 0.000 1.021 167 I CA -0.712 60.630 61.300 0.069 0.000 1.224 167 I CB 1.266 39.336 38.000 0.117 0.000 1.376 167 I HN 0.923 nan 8.210 nan 0.000 0.470 168 A N 5.874 128.737 122.820 0.071 0.000 1.943 168 A HA 0.133 4.433 4.320 -0.033 0.000 0.213 168 A C 0.917 178.570 177.584 0.116 0.000 1.181 168 A CA 0.886 52.966 52.037 0.072 0.000 0.653 168 A CB 0.214 19.247 19.000 0.055 0.000 0.833 168 A HN 0.684 nan 8.150 nan 0.000 0.451 169 K N -0.847 119.638 120.400 0.141 0.000 2.543 169 K HA 0.488 4.788 4.320 -0.033 0.000 0.255 169 K C -1.390 175.314 176.600 0.173 0.000 0.934 169 K CA -0.626 55.766 56.287 0.176 0.000 0.810 169 K CB 1.532 34.136 32.500 0.172 0.000 1.315 169 K HN 0.233 nan 8.250 nan 0.000 0.433 170 R N 2.519 123.114 120.500 0.157 0.000 2.502 170 R HA 0.388 4.708 4.340 -0.033 0.000 0.300 170 R C -1.519 174.773 176.300 -0.013 0.000 0.984 170 R CA -0.374 55.779 56.100 0.090 0.000 0.882 170 R CB 2.043 32.408 30.300 0.108 0.000 1.180 170 R HN 0.590 nan 8.270 nan 0.000 0.444 171 T N 6.164 120.735 114.554 0.028 0.000 2.770 171 T HA 0.424 4.754 4.350 -0.033 0.000 0.283 171 T C -0.107 174.523 174.700 -0.116 0.000 0.988 171 T CA -0.406 61.695 62.100 0.002 0.000 0.957 171 T CB 0.628 69.587 68.868 0.152 0.000 0.930 171 T HN 0.434 nan 8.240 nan 0.000 0.443 172 I N 4.146 124.584 120.570 -0.220 0.000 2.307 172 I HA 0.324 4.475 4.170 -0.033 0.000 0.289 172 I C -0.188 175.796 176.117 -0.221 0.000 1.021 172 I CA -0.520 60.672 61.300 -0.181 0.000 1.224 172 I CB 0.873 38.715 38.000 -0.264 0.000 1.376 172 I HN 0.368 nan 8.210 nan 0.000 0.470 173 L N 7.200 128.318 121.223 -0.176 0.000 2.270 173 L HA 0.389 4.710 4.340 -0.033 0.000 0.286 173 L C -0.408 176.427 176.870 -0.059 0.000 1.059 173 L CA -0.522 54.207 54.840 -0.186 0.000 0.839 173 L CB 0.757 42.641 42.059 -0.291 0.000 1.221 173 L HN 0.466 nan 8.230 nan 0.000 0.431 174 L N 3.272 124.469 121.223 -0.043 0.000 2.326 174 L HA 0.263 4.583 4.340 -0.033 0.000 0.278 174 L C 0.127 176.982 176.870 -0.024 0.000 1.092 174 L CA 0.077 54.889 54.840 -0.047 0.000 0.810 174 L CB 0.944 42.933 42.059 -0.116 0.000 1.153 174 L HN 0.395 nan 8.230 nan 0.000 0.439 175 D N 6.033 126.406 120.400 -0.044 0.000 2.551 175 D HA 0.473 5.093 4.640 -0.033 0.000 0.223 175 D C -0.458 175.828 176.300 -0.024 0.000 1.144 175 D CA 0.336 54.312 54.000 -0.040 0.000 1.025 175 D CB 0.357 41.119 40.800 -0.064 0.000 1.085 175 D HN 0.579 nan 8.370 nan 0.000 0.506 176 A N 0.368 123.174 122.820 -0.023 0.000 2.582 176 A HA 0.461 4.761 4.320 -0.033 0.000 0.297 176 A C 0.674 178.251 177.584 -0.012 0.000 1.059 176 A CA -0.552 51.474 52.037 -0.018 0.000 0.705 176 A CB 0.994 19.990 19.000 -0.007 0.000 1.279 176 A HN 0.196 nan 8.150 nan 0.000 0.404 177 S N 0.630 116.323 115.700 -0.012 0.000 2.339 177 S HA 0.198 4.649 4.470 -0.033 0.000 0.189 177 S C 0.835 175.455 174.600 0.033 0.000 0.966 177 S CA 1.135 59.337 58.200 0.003 0.000 0.925 177 S CB -0.654 62.537 63.200 -0.016 0.000 0.890 177 S HN 0.886 nan 8.310 nan 0.000 0.539 178 T N 3.908 118.471 114.554 0.016 0.000 2.870 178 T HA 0.414 4.744 4.350 -0.033 0.000 0.300 178 T C -0.506 174.200 174.700 0.009 0.000 0.989 178 T CA -0.296 61.817 62.100 0.021 0.000 1.139 178 T CB 0.252 69.124 68.868 0.006 0.000 0.920 178 T HN 0.104 nan 8.240 nan 0.000 0.537 179 L N 4.279 125.512 121.223 0.016 0.000 2.360 179 L HA 0.228 4.549 4.340 -0.033 0.000 0.276 179 L C 1.182 178.052 176.870 0.000 0.000 1.121 179 L CA 0.234 55.076 54.840 0.002 0.000 0.845 179 L CB 0.415 42.466 42.059 -0.014 0.000 1.143 179 L HN 0.673 nan 8.230 nan 0.000 0.452 180 L N 1.138 122.346 121.223 -0.026 0.000 2.558 180 L HA 0.126 4.447 4.340 -0.033 0.000 0.225 180 L C 1.094 177.923 176.870 -0.069 0.000 1.128 180 L CA 0.163 54.966 54.840 -0.061 0.000 0.868 180 L CB -0.187 41.810 42.059 -0.103 0.000 1.006 180 L HN 0.616 nan 8.230 nan 0.000 0.454 181 S N 0.684 116.370 115.700 -0.024 0.000 2.616 181 S HA 0.122 4.573 4.470 -0.033 0.000 0.277 181 S C 1.304 175.929 174.600 0.042 0.000 1.234 181 S CA -0.751 57.460 58.200 0.018 0.000 1.028 181 S CB 0.896 64.208 63.200 0.187 0.000 0.988 181 S HN 0.382 nan 8.310 nan 0.000 0.522 182 N N 2.481 121.198 118.700 0.028 0.000 2.396 182 N HA -0.074 4.647 4.740 -0.033 0.000 0.180 182 N C 0.022 175.551 175.510 0.032 0.000 1.028 182 N CA 0.813 53.876 53.050 0.022 0.000 0.893 182 N CB -0.728 37.765 38.487 0.010 0.000 0.967 182 N HN 0.726 nan 8.380 nan 0.000 0.440 183 N N -0.826 117.907 118.700 0.054 0.000 3.039 183 N HA 0.307 5.027 4.740 -0.033 0.000 0.257 183 N C -1.593 173.961 175.510 0.073 0.000 1.497 183 N CA -0.841 52.234 53.050 0.041 0.000 0.861 183 N CB 0.744 39.243 38.487 0.020 0.000 1.479 183 N HN -0.027 nan 8.380 nan 0.000 0.547 184 L N 1.166 122.408 121.223 0.031 0.000 2.679 184 L HA 0.357 4.677 4.340 -0.033 0.000 0.238 184 L C 0.645 177.532 176.870 0.029 0.000 1.330 184 L CA -0.364 54.518 54.840 0.070 0.000 0.935 184 L CB 0.720 42.846 42.059 0.111 0.000 1.243 184 L HN 0.819 nan 8.230 nan 0.000 0.484 185 S N -0.382 115.278 115.700 -0.067 0.000 2.562 185 S HA 0.089 4.540 4.470 -0.033 0.000 0.221 185 S C 0.850 175.228 174.600 -0.370 0.000 0.975 185 S CA -0.336 57.757 58.200 -0.179 0.000 0.918 185 S CB 0.077 63.212 63.200 -0.109 0.000 0.772 185 S HN 0.498 nan 8.310 nan 0.000 0.531 186 M N 0.240 119.620 119.600 -0.367 0.000 2.494 186 M HA 0.635 5.096 4.480 -0.033 0.000 0.300 186 M C -1.299 174.562 176.300 -0.731 0.000 1.189 186 M CA -0.965 54.037 55.300 -0.497 0.000 0.982 186 M CB -0.495 31.826 32.600 -0.464 0.000 1.534 186 M HN 0.016 nan 8.290 nan 0.000 0.488 187 F N 0.549 120.276 119.950 -0.371 0.000 2.469 187 F HA 0.657 5.166 4.527 -0.030 0.000 0.332 187 F C -0.669 174.903 175.800 -0.380 0.000 1.103 187 F CA -0.386 57.385 58.000 -0.382 0.000 0.979 187 F CB 1.508 40.097 39.000 -0.685 0.000 1.137 187 F HN 0.422 nan 8.300 nan 0.000 0.463 188 F N 0.000 119.984 119.950 0.057 0.000 2.286 188 F HA 0.000 4.505 4.527 -0.037 0.000 0.279 188 F CA 0.000 57.933 58.000 -0.111 0.000 1.383 188 F CB 0.000 38.824 39.000 -0.293 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574