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_T 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 0.000 175.883 175.800 0.138 0.000 0.967 8 F CA 0.000 58.194 58.000 0.324 0.000 1.383 8 F CB 0.000 39.087 39.000 0.144 0.000 1.145 9 F N 1.225 121.217 119.950 0.071 0.000 2.815 9 F HA 0.436 4.963 4.527 0.000 0.000 0.328 9 F C 0.382 176.211 175.800 0.049 0.000 0.982 9 F CA 0.345 58.280 58.000 -0.110 0.000 1.154 9 F CB 0.304 39.153 39.000 -0.253 0.000 0.980 9 F HN 0.585 nan 8.300 nan 0.000 0.603 10 K N 0.002 120.595 120.400 0.321 0.000 1.154 10 K HA -0.143 4.177 4.320 0.000 0.000 0.809 10 K C -0.199 176.529 176.600 0.214 0.000 2.382 10 K CA 0.652 57.083 56.287 0.241 0.000 1.525 10 K CB -1.388 31.230 32.500 0.196 0.000 2.768 10 K HN 0.041 nan 8.250 nan 0.000 0.182 11 T N 1.009 115.660 114.554 0.162 0.000 2.946 11 T HA 0.102 4.452 4.350 0.000 0.000 0.311 11 T C 0.146 174.953 174.700 0.178 0.000 1.063 11 T CA -0.217 61.987 62.100 0.173 0.000 1.139 11 T CB 0.036 68.965 68.868 0.102 0.000 0.994 11 T HN 0.326 nan 8.240 nan 0.000 0.547 12 F N 2.814 122.844 119.950 0.133 0.000 2.541 12 F HA 0.101 4.628 4.527 0.000 0.000 0.378 12 F C 0.925 176.755 175.800 0.050 0.000 1.068 12 F CA -0.782 57.302 58.000 0.141 0.000 1.199 12 F CB 0.041 39.174 39.000 0.223 0.000 1.091 12 F HN 0.559 nan 8.300 nan 0.000 0.555 13 E N 7.838 127.658 120.200 -0.634 0.000 1.842 13 E HA -0.039 4.311 4.350 0.000 0.000 0.278 13 E C -0.791 175.360 176.600 -0.748 0.000 1.171 13 E CA -0.302 55.710 56.400 -0.647 0.000 1.127 13 E CB -0.240 29.205 29.700 -0.425 0.000 1.100 13 E HN 0.575 nan 8.360 nan 0.000 0.456 14 W N 3.107 124.148 121.300 -0.432 0.000 2.137 14 W HA 0.280 4.940 4.660 0.000 0.000 0.344 14 W C -2.296 174.167 176.519 -0.093 0.000 1.286 14 W CA -2.514 54.722 57.345 -0.182 0.000 1.240 14 W CB -0.422 29.102 29.460 0.107 0.000 1.141 14 W HN 0.116 nan 8.180 nan 0.000 0.579 15 P HA 0.071 nan 4.420 nan 0.000 0.279 15 P C 0.718 178.210 177.300 0.320 0.000 1.239 15 P CA -0.006 63.205 63.100 0.184 0.000 0.789 15 P CB 1.500 33.289 31.700 0.148 0.000 0.933 16 S N 1.977 117.800 115.700 0.206 0.000 2.400 16 S HA -0.175 4.295 4.470 0.000 0.000 0.232 16 S C 0.908 175.612 174.600 0.173 0.000 1.025 16 S CA 0.902 59.234 58.200 0.220 0.000 0.993 16 S CB -0.462 62.811 63.200 0.122 0.000 0.808 16 S HN 0.545 nan 8.310 nan 0.000 0.478 17 K N 2.049 122.528 120.400 0.131 0.000 2.262 17 K HA 0.559 4.879 4.320 0.000 0.000 0.282 17 K C -0.176 176.489 176.600 0.108 0.000 1.066 17 K CA -0.377 55.970 56.287 0.100 0.000 0.901 17 K CB 0.830 33.376 32.500 0.076 0.000 1.089 17 K HN 0.303 nan 8.250 nan 0.000 0.476 18 A N 3.246 126.115 122.820 0.082 0.000 2.425 18 A HA 0.422 4.742 4.320 0.000 0.000 0.242 18 A C -0.026 177.595 177.584 0.061 0.000 1.077 18 A CA -0.143 51.934 52.037 0.066 0.000 0.781 18 A CB 0.382 19.396 19.000 0.022 0.000 1.020 18 A HN 0.895 nan 8.150 nan 0.000 0.494 19 A N 1.312 124.168 122.820 0.060 0.000 2.445 19 A HA 0.510 4.830 4.320 0.000 0.000 0.242 19 A C 1.053 178.649 177.584 0.020 0.000 1.075 19 A CA 0.235 52.298 52.037 0.043 0.000 0.777 19 A CB -0.433 18.580 19.000 0.021 0.000 1.013 19 A HN 1.879 nan 8.150 nan 0.000 0.493 20 G N 0.067 108.878 108.800 0.020 0.000 2.630 20 G HA2 0.296 4.256 3.960 0.000 0.000 0.236 20 G HA3 0.296 4.256 3.960 0.000 0.000 0.236 20 G C 0.892 175.791 174.900 -0.001 0.000 1.248 20 G CA -0.312 44.797 45.100 0.014 0.000 0.844 20 G HN 0.762 nan 8.290 nan 0.000 0.588 21 L N 0.534 121.760 121.223 0.004 0.000 2.129 21 L HA -0.164 4.176 4.340 0.000 0.000 0.212 21 L C 2.813 179.681 176.870 -0.003 0.000 1.087 21 L CA 1.598 56.439 54.840 0.001 0.000 0.757 21 L CB -0.323 41.741 42.059 0.008 0.000 0.896 21 L HN 0.576 nan 8.230 nan 0.000 0.434 22 E N 0.002 120.201 120.200 -0.001 0.000 2.015 22 E HA -0.219 4.131 4.350 0.000 0.000 0.191 22 E C 1.938 178.527 176.600 -0.019 0.000 0.991 22 E CA 0.900 57.299 56.400 -0.001 0.000 0.802 22 E CB -0.544 29.160 29.700 0.008 0.000 0.759 22 E HN 0.190 nan 8.360 nan 0.000 0.447 23 L N 0.951 122.151 121.223 -0.039 0.000 2.046 23 L HA -0.217 4.123 4.340 0.000 0.000 0.208 23 L C 2.318 179.101 176.870 -0.144 0.000 1.077 23 L CA 1.837 56.612 54.840 -0.108 0.000 0.747 23 L CB -0.593 41.379 42.059 -0.144 0.000 0.896 23 L HN 0.080 nan 8.230 nan 0.000 0.432 24 Q N -0.122 119.623 119.800 -0.092 0.000 2.096 24 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 24 Q C 2.199 178.151 176.000 -0.080 0.000 0.982 24 Q CA 2.309 58.063 55.803 -0.081 0.000 0.850 24 Q CB -0.540 28.176 28.738 -0.037 0.000 0.901 24 Q HN 0.685 nan 8.270 nan 0.000 0.422 25 N N -0.529 118.142 118.700 -0.049 0.000 2.142 25 N HA -0.162 4.578 4.740 0.000 0.000 0.186 25 N C 1.434 176.915 175.510 -0.048 0.000 1.023 25 N CA 1.238 54.270 53.050 -0.031 0.000 0.852 25 N CB 0.052 38.542 38.487 0.005 0.000 0.998 25 N HN 0.373 nan 8.380 nan 0.000 0.424 26 E N 0.457 120.637 120.200 -0.034 0.000 2.058 26 E HA -0.160 4.190 4.350 0.000 0.000 0.194 26 E C 2.091 178.636 176.600 -0.093 0.000 0.997 26 E CA 0.992 57.412 56.400 0.034 0.000 0.801 26 E CB 0.068 29.849 29.700 0.136 0.000 0.746 26 E HN 0.376 nan 8.360 nan 0.000 0.450 27 I N 1.183 121.561 120.570 -0.320 0.000 2.202 27 I HA -0.202 3.968 4.170 0.000 0.000 0.242 27 I C 2.190 178.108 176.117 -0.331 0.000 1.091 27 I CA 1.347 62.324 61.300 -0.539 0.000 1.368 27 I CB -1.046 36.643 38.000 -0.518 0.000 1.058 27 I HN 0.170 nan 8.210 nan 0.000 0.410 28 E N 0.466 120.515 120.200 -0.253 0.000 2.049 28 E HA -0.255 4.095 4.350 0.000 0.000 0.198 28 E C 2.214 178.348 176.600 -0.777 0.000 1.007 28 E CA 1.216 57.352 56.400 -0.440 0.000 0.809 28 E CB -0.040 29.462 29.700 -0.330 0.000 0.749 28 E HN 0.447 nan 8.360 nan 0.000 0.450 29 Q N -0.194 119.384 119.800 -0.371 0.000 2.124 29 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 29 Q C 2.048 178.017 176.000 -0.052 0.000 0.977 29 Q CA 0.990 56.705 55.803 -0.148 0.000 0.850 29 Q CB -0.398 28.359 28.738 0.030 0.000 0.901 29 Q HN 0.319 nan 8.270 nan 0.000 0.429 30 F N 0.291 120.118 119.950 -0.205 0.000 2.134 30 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 30 F C 1.772 177.483 175.800 -0.148 0.000 1.097 30 F CA 1.257 59.153 58.000 -0.174 0.000 1.264 30 F CB -0.327 38.481 39.000 -0.320 0.000 1.001 30 F HN -0.014 nan 8.300 nan 0.000 0.479 31 Y N -0.803 119.334 120.300 -0.272 0.000 2.293 31 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 31 Y C 2.210 178.057 175.900 -0.088 0.000 1.137 31 Y CA 1.181 59.118 58.100 -0.271 0.000 1.202 31 Y CB -1.147 37.218 38.460 -0.158 0.000 0.990 31 Y HN 0.124 nan 8.280 nan 0.000 0.537 32 Y N -0.604 119.740 120.300 0.072 0.000 2.263 32 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 32 Y C 2.349 178.242 175.900 -0.011 0.000 1.130 32 Y CA 0.472 58.595 58.100 0.037 0.000 1.179 32 Y CB -0.881 37.609 38.460 0.049 0.000 0.998 32 Y HN 0.019 nan 8.280 nan 0.000 0.532 33 R N 0.083 120.639 120.500 0.093 0.000 2.075 33 R HA -0.130 4.210 4.340 0.000 0.000 0.232 33 R C 2.204 178.472 176.300 -0.053 0.000 1.126 33 R CA 1.238 57.348 56.100 0.016 0.000 0.963 33 R CB -0.271 30.029 30.300 0.002 0.000 0.858 33 R HN 0.359 nan 8.270 nan 0.000 0.435 34 E N 0.715 120.805 120.200 -0.184 0.000 2.110 34 E HA -0.185 4.165 4.350 0.000 0.000 0.193 34 E C 1.844 178.383 176.600 -0.102 0.000 0.988 34 E CA 1.218 57.526 56.400 -0.152 0.000 0.804 34 E CB 0.028 29.552 29.700 -0.293 0.000 0.745 34 E HN 0.357 nan 8.360 nan 0.000 0.458 35 A N 0.794 123.565 122.820 -0.081 0.000 1.930 35 A HA -0.157 4.163 4.320 0.000 0.000 0.217 35 A C 2.090 179.638 177.584 -0.060 0.000 1.175 35 A CA 0.942 52.905 52.037 -0.124 0.000 0.627 35 A CB -0.292 18.733 19.000 0.043 0.000 0.815 35 A HN 0.197 nan 8.150 nan 0.000 0.443 36 Q N -0.358 119.455 119.800 0.022 0.000 2.224 36 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 36 Q C 2.051 178.106 176.000 0.091 0.000 0.970 36 Q CA 0.992 56.857 55.803 0.103 0.000 0.865 36 Q CB -0.260 28.537 28.738 0.098 0.000 0.922 36 Q HN 0.751 nan 8.270 nan 0.000 0.445 37 L N -0.423 120.800 121.223 -0.000 0.000 2.095 37 L HA -0.105 4.235 4.340 0.000 0.000 0.204 37 L C 2.297 179.068 176.870 -0.164 0.000 1.080 37 L CA 0.633 55.457 54.840 -0.027 0.000 0.759 37 L CB -0.380 41.709 42.059 0.050 0.000 0.914 37 L HN 0.156 nan 8.230 nan 0.000 0.439 38 L N -0.441 120.616 121.223 -0.277 0.000 2.156 38 L HA -0.153 4.187 4.340 0.000 0.000 0.208 38 L C 1.908 178.637 176.870 -0.235 0.000 1.095 38 L CA 0.821 55.409 54.840 -0.420 0.000 0.770 38 L CB -0.406 41.215 42.059 -0.729 0.000 0.914 38 L HN 0.276 nan 8.230 nan 0.000 0.439 39 D N -1.604 118.715 120.400 -0.134 0.000 2.249 39 D HA -0.074 4.566 4.640 0.000 0.000 0.205 39 D C 1.663 177.810 176.300 -0.255 0.000 0.962 39 D CA 0.987 54.916 54.000 -0.118 0.000 0.860 39 D CB 0.045 40.796 40.800 -0.082 0.000 0.955 39 D HN 0.342 nan 8.370 nan 0.000 0.505 40 H N 0.568 119.570 119.070 -0.114 0.000 2.519 40 H HA 0.258 4.814 4.556 0.000 0.000 0.289 40 H C 0.141 175.355 175.328 -0.190 0.000 1.040 40 H CA 0.009 55.991 56.048 -0.110 0.000 1.165 40 H CB 0.337 30.054 29.762 -0.075 0.000 1.462 40 H HN 0.066 nan 8.280 nan 0.000 0.555 41 R N -0.184 120.148 120.500 -0.280 0.000 3.516 41 R HA -0.159 4.181 4.340 0.000 0.000 0.271 41 R C 0.182 176.115 176.300 -0.612 0.000 1.098 41 R CA 0.483 56.179 56.100 -0.673 0.000 0.732 41 R CB -1.981 28.133 30.300 -0.311 0.000 1.152 41 R HN 0.255 nan 8.270 nan 0.000 0.455 42 A N 0.471 123.069 122.820 -0.371 0.000 3.056 42 A HA 0.299 4.619 4.320 0.000 0.000 0.274 42 A C 0.786 178.327 177.584 -0.072 0.000 1.661 42 A CA -0.421 51.529 52.037 -0.145 0.000 1.363 42 A CB -0.388 18.590 19.000 -0.036 0.000 1.139 42 A HN 0.442 nan 8.150 nan 0.000 0.598 43 Y N 0.004 120.361 120.300 0.095 0.000 2.200 43 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 43 Y C 2.407 178.424 175.900 0.194 0.000 1.137 43 Y CA 1.664 59.836 58.100 0.120 0.000 1.163 43 Y CB 0.058 38.551 38.460 0.055 0.000 0.988 43 Y HN 0.615 nan 8.280 nan 0.000 0.518 44 E N 0.482 120.855 120.200 0.289 0.000 2.072 44 E HA -0.153 4.197 4.350 0.000 0.000 0.191 44 E C 2.231 178.980 176.600 0.248 0.000 0.985 44 E CA 1.167 57.720 56.400 0.255 0.000 0.801 44 E CB -0.301 29.505 29.700 0.177 0.000 0.750 44 E HN 0.352 nan 8.360 nan 0.000 0.452 45 A N -0.585 122.346 122.820 0.185 0.000 2.015 45 A HA -0.130 4.190 4.320 0.000 0.000 0.219 45 A C 1.981 179.660 177.584 0.158 0.000 1.163 45 A CA 1.242 53.362 52.037 0.138 0.000 0.646 45 A CB -0.936 18.121 19.000 0.094 0.000 0.806 45 A HN 0.588 nan 8.150 nan 0.000 0.448 46 W N -0.733 120.584 121.300 0.028 0.000 2.443 46 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 46 W C 1.656 178.189 176.519 0.024 0.000 1.202 46 W CA 1.257 58.596 57.345 -0.009 0.000 1.312 46 W CB -0.416 29.003 29.460 -0.068 0.000 1.120 46 W HN 0.324 nan 8.180 nan 0.000 0.536 47 F N 1.700 121.602 119.950 -0.080 0.000 2.250 47 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 47 F C 2.121 177.780 175.800 -0.235 0.000 1.077 47 F CA 2.121 59.956 58.000 -0.275 0.000 1.348 47 F CB -0.769 38.209 39.000 -0.036 0.000 1.040 47 F HN -0.073 nan 8.300 nan 0.000 0.509 48 A N 0.342 123.067 122.820 -0.158 0.000 2.070 48 A HA -0.104 4.216 4.320 0.000 0.000 0.220 48 A C 2.206 179.643 177.584 -0.245 0.000 1.159 48 A CA 1.514 53.447 52.037 -0.174 0.000 0.656 48 A CB -1.053 17.935 19.000 -0.019 0.000 0.800 48 A HN 0.520 nan 8.150 nan 0.000 0.453 49 L N -0.519 120.511 121.223 -0.321 0.000 2.240 49 L HA 0.049 4.389 4.340 0.000 0.000 0.211 49 L C 0.327 177.037 176.870 -0.266 0.000 1.106 49 L CA 0.013 54.709 54.840 -0.239 0.000 0.793 49 L CB -0.456 41.458 42.059 -0.241 0.000 0.927 49 L HN 0.291 nan 8.230 nan 0.000 0.446 50 L N 0.376 121.336 121.223 -0.440 0.000 2.380 50 L HA 0.160 4.500 4.340 0.000 0.000 0.273 50 L C -0.195 176.570 176.870 -0.175 0.000 1.138 50 L CA -0.405 54.248 54.840 -0.311 0.000 0.832 50 L CB 0.297 42.097 42.059 -0.432 0.000 1.124 50 L HN -0.010 nan 8.230 nan 0.000 0.454 51 D N 2.306 122.653 120.400 -0.089 0.000 2.329 51 D HA 0.083 4.723 4.640 0.000 0.000 0.246 51 D C 0.919 177.118 176.300 -0.167 0.000 1.111 51 D CA -0.414 53.513 54.000 -0.122 0.000 0.941 51 D CB 1.359 42.112 40.800 -0.079 0.000 1.169 51 D HN 0.377 nan 8.370 nan 0.000 0.441 52 K N 0.641 120.825 120.400 -0.359 0.000 2.281 52 K HA -0.131 4.189 4.320 0.000 0.000 0.203 52 K C 0.704 177.214 176.600 -0.150 0.000 1.046 52 K CA 1.007 57.000 56.287 -0.490 0.000 0.938 52 K CB 0.057 32.332 32.500 -0.376 0.000 0.737 52 K HN 0.502 nan 8.250 nan 0.000 0.458 53 D N -0.054 120.306 120.400 -0.066 0.000 2.424 53 D HA 0.012 4.652 4.640 0.000 0.000 0.220 53 D C 0.609 176.953 176.300 0.073 0.000 1.150 53 D CA -0.388 53.616 54.000 0.007 0.000 0.831 53 D CB -0.502 40.290 40.800 -0.014 0.000 0.981 53 D HN 0.078 nan 8.370 nan 0.000 0.500 54 I N 1.061 121.697 120.570 0.109 0.000 2.752 54 I HA -0.037 4.133 4.170 0.000 0.000 0.287 54 I C -0.247 176.031 176.117 0.268 0.000 1.188 54 I CA 0.112 61.514 61.300 0.170 0.000 1.427 54 I CB 0.525 38.624 38.000 0.165 0.000 1.365 54 I HN 0.082 nan 8.210 nan 0.000 0.585 55 H N 7.520 126.683 119.070 0.155 0.000 2.638 55 H HA 0.200 4.756 4.556 0.000 0.000 0.317 55 H C -1.814 173.676 175.328 0.269 0.000 1.006 55 H CA -0.748 55.412 56.048 0.187 0.000 1.222 55 H CB 0.969 30.796 29.762 0.109 0.000 1.419 55 H HN 0.644 nan 8.280 nan 0.000 0.489 56 Y N 6.891 127.196 120.300 0.009 0.000 2.417 56 Y HA 0.240 4.790 4.550 0.000 0.000 0.336 56 Y C -1.742 174.180 175.900 0.035 0.000 0.961 56 Y CA -0.751 57.374 58.100 0.043 0.000 1.215 56 Y CB 0.274 38.806 38.460 0.120 0.000 1.120 56 Y HN 0.499 nan 8.280 nan 0.000 0.499 57 F N 7.501 127.270 119.950 -0.302 0.000 2.551 57 F HA 0.624 5.151 4.527 0.000 0.000 0.316 57 F C -1.307 174.430 175.800 -0.105 0.000 1.089 57 F CA -1.413 56.473 58.000 -0.190 0.000 0.915 57 F CB 1.774 40.583 39.000 -0.317 0.000 1.186 57 F HN 0.430 nan 8.300 nan 0.000 0.456 58 M N 9.500 128.730 119.600 -0.616 0.000 2.073 58 M HA 0.372 4.852 4.480 0.000 0.000 0.261 58 M C -3.040 172.853 176.300 -0.678 0.000 0.928 58 M CA -1.707 53.301 55.300 -0.486 0.000 1.006 58 M CB 1.698 34.272 32.600 -0.042 0.000 1.893 58 M HN 0.272 nan 8.290 nan 0.000 0.440 59 P HA 0.247 nan 4.420 nan 0.000 0.274 59 P C -0.887 176.312 177.300 -0.168 0.000 1.246 59 P CA -0.357 62.459 63.100 -0.474 0.000 0.795 59 P CB 0.817 32.480 31.700 -0.061 0.000 1.006 60 L N 0.799 121.922 121.223 -0.166 0.000 2.426 60 L HA 0.346 4.686 4.340 0.000 0.000 0.271 60 L C 1.274 178.153 176.870 0.015 0.000 1.169 60 L CA -0.026 54.736 54.840 -0.130 0.000 0.836 60 L CB -0.047 41.921 42.059 -0.151 0.000 1.112 60 L HN 0.363 nan 8.230 nan 0.000 0.465 61 R N 1.387 121.880 120.500 -0.011 0.000 2.437 61 R HA 0.483 4.823 4.340 0.000 0.000 0.310 61 R C -0.669 175.558 176.300 -0.120 0.000 0.955 61 R CA -0.384 55.600 56.100 -0.194 0.000 0.851 61 R CB 1.597 31.747 30.300 -0.250 0.000 1.161 61 R HN 0.822 nan 8.270 nan 0.000 0.446 62 T N 0.199 114.670 114.554 -0.138 0.000 2.949 62 T HA 0.404 4.754 4.350 0.000 0.000 0.287 62 T C -0.157 174.503 174.700 -0.066 0.000 1.034 62 T CA -1.075 60.985 62.100 -0.066 0.000 1.018 62 T CB 1.243 70.094 68.868 -0.029 0.000 1.135 62 T HN 0.399 nan 8.240 nan 0.000 0.532 63 N N 2.236 120.915 118.700 -0.035 0.000 2.408 63 N HA 0.304 5.044 4.740 0.000 0.000 0.257 63 N C -0.445 175.057 175.510 -0.014 0.000 1.064 63 N CA -0.393 52.642 53.050 -0.025 0.000 0.952 63 N CB 0.646 39.124 38.487 -0.015 0.000 1.093 63 N HN 0.388 nan 8.380 nan 0.000 0.490 64 R N 1.584 122.077 120.500 -0.012 0.000 2.744 64 R HA 0.436 4.776 4.340 0.000 0.000 0.279 64 R C 0.196 176.498 176.300 0.004 0.000 0.977 64 R CA -0.858 55.242 56.100 0.000 0.000 0.906 64 R CB 1.446 31.750 30.300 0.008 0.000 1.197 64 R HN 0.371 nan 8.270 nan 0.000 0.463 65 M N 2.170 121.773 119.600 0.005 0.000 2.248 65 M HA 0.088 4.568 4.480 0.000 0.000 0.337 65 M C 1.910 178.215 176.300 0.008 0.000 1.121 65 M CA 0.043 55.346 55.300 0.005 0.000 1.155 65 M CB 0.088 32.690 32.600 0.004 0.000 1.514 65 M HN 0.682 nan 8.290 nan 0.000 0.452 66 I N 1.877 122.453 120.570 0.009 0.000 2.423 66 I HA -0.288 3.882 4.170 0.000 0.000 0.254 66 I C 2.160 178.281 176.117 0.006 0.000 1.151 66 I CA 1.331 62.638 61.300 0.012 0.000 1.421 66 I CB -0.038 37.969 38.000 0.012 0.000 1.079 66 I HN 0.573 nan 8.210 nan 0.000 0.431 67 R N 0.339 120.840 120.500 0.001 0.000 2.153 67 R HA 0.003 4.343 4.340 0.000 0.000 0.218 67 R C 0.982 177.276 176.300 -0.010 0.000 1.072 67 R CA 0.751 56.847 56.100 -0.006 0.000 0.990 67 R CB -0.258 30.039 30.300 -0.006 0.000 0.889 67 R HN 0.478 nan 8.270 nan 0.000 0.452 68 E N -0.082 120.117 120.200 -0.001 0.000 2.423 68 E HA 0.107 4.457 4.350 0.000 0.000 0.198 68 E C 0.938 177.547 176.600 0.015 0.000 1.038 68 E CA -0.287 56.114 56.400 0.002 0.000 1.011 68 E CB 0.662 30.366 29.700 0.007 0.000 1.118 68 E HN 0.274 nan 8.360 nan 0.000 0.451 69 G N 1.708 110.518 108.800 0.016 0.000 2.708 69 G HA2 -0.206 3.754 3.960 0.000 0.000 0.210 69 G HA3 -0.206 3.754 3.960 0.000 0.000 0.210 69 G C 1.271 176.222 174.900 0.085 0.000 1.141 69 G CA 0.217 45.344 45.100 0.046 0.000 0.788 69 G HN 0.233 nan 8.290 nan 0.000 0.531 70 E N 0.414 120.636 120.200 0.036 0.000 2.474 70 E HA 0.043 4.393 4.350 0.000 0.000 0.194 70 E C 1.548 178.273 176.600 0.209 0.000 1.041 70 E CA 0.048 56.468 56.400 0.033 0.000 0.874 70 E CB -0.272 29.282 29.700 -0.244 0.000 0.914 70 E HN 0.476 nan 8.360 nan 0.000 0.498 71 L N 0.880 122.191 121.223 0.148 0.000 2.769 71 L HA 0.276 4.616 4.340 0.000 0.000 0.240 71 L C 2.147 179.099 176.870 0.136 0.000 1.163 71 L CA -0.125 54.807 54.840 0.152 0.000 0.962 71 L CB 0.099 42.211 42.059 0.088 0.000 1.258 71 L HN 0.040 nan 8.230 nan 0.000 0.513 72 E N 1.032 121.315 120.200 0.139 0.000 2.038 72 E HA -0.172 4.178 4.350 0.000 0.000 0.195 72 E C -0.087 176.478 176.600 -0.060 0.000 1.000 72 E CA 1.324 57.725 56.400 0.001 0.000 0.803 72 E CB 0.131 29.800 29.700 -0.052 0.000 0.750 72 E HN 0.345 nan 8.360 nan 0.000 0.448 73 Y N 0.854 121.276 120.300 0.203 0.000 2.352 73 Y HA 0.147 4.697 4.550 0.000 0.000 0.326 73 Y C 0.588 176.604 175.900 0.193 0.000 1.166 73 Y CA -0.673 57.554 58.100 0.211 0.000 1.182 73 Y CB 1.521 40.200 38.460 0.364 0.000 1.216 73 Y HN -0.002 nan 8.280 nan 0.000 0.474 74 S N 0.775 116.671 115.700 0.326 0.000 2.593 74 S HA 0.640 5.110 4.470 0.000 0.000 0.269 74 S C 0.395 175.194 174.600 0.333 0.000 1.334 74 S CA -0.328 58.024 58.200 0.253 0.000 1.015 74 S CB 1.092 64.390 63.200 0.164 0.000 0.912 74 S HN 0.890 nan 8.310 nan 0.000 0.541 75 G N -0.018 108.932 108.800 0.249 0.000 2.828 75 G HA2 0.385 4.346 3.960 0.000 0.000 0.244 75 G HA3 0.385 4.346 3.960 0.000 0.000 0.244 75 G C -0.093 174.910 174.900 0.173 0.000 1.365 75 G CA -0.573 44.648 45.100 0.201 0.000 1.041 75 G HN 0.638 nan 8.290 nan 0.000 0.560 76 D N -0.261 120.169 120.400 0.050 0.000 2.178 76 D HA -0.061 4.579 4.640 0.000 0.000 0.201 76 D C 1.984 178.306 176.300 0.037 0.000 0.980 76 D CA 0.992 54.980 54.000 -0.020 0.000 0.842 76 D CB 0.249 41.014 40.800 -0.058 0.000 0.948 76 D HN 0.299 nan 8.370 nan 0.000 0.472 77 Q N 0.570 120.405 119.800 0.058 0.000 2.220 77 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 77 Q C -0.499 175.547 176.000 0.078 0.000 0.865 77 Q CA 0.157 55.995 55.803 0.058 0.000 0.960 77 Q CB 0.914 29.677 28.738 0.043 0.000 1.097 77 Q HN 0.242 nan 8.270 nan 0.000 0.493 78 D N 0.318 120.785 120.400 0.112 0.000 2.299 78 D HA 0.379 5.019 4.640 0.000 0.000 0.243 78 D C 0.359 176.734 176.300 0.125 0.000 0.982 78 D CA -0.651 53.415 54.000 0.111 0.000 0.924 78 D CB 1.650 42.523 40.800 0.123 0.000 1.238 78 D HN -0.071 nan 8.370 nan 0.000 0.484 79 L N 0.532 121.799 121.223 0.073 0.000 2.479 79 L HA 0.429 4.769 4.340 0.000 0.000 0.270 79 L C 0.642 177.514 176.870 0.004 0.000 1.236 79 L CA 0.173 55.038 54.840 0.042 0.000 0.823 79 L CB 0.191 42.248 42.059 -0.003 0.000 1.098 79 L HN 0.458 nan 8.230 nan 0.000 0.500 80 A N -0.507 122.278 122.820 -0.058 0.000 2.568 80 A HA 0.459 4.779 4.320 0.000 0.000 0.291 80 A C 0.149 177.540 177.584 -0.323 0.000 1.159 80 A CA -0.618 51.278 52.037 -0.235 0.000 0.679 80 A CB 0.842 19.758 19.000 -0.141 0.000 1.285 80 A HN 0.771 nan 8.150 nan 0.000 0.428 81 H N -0.927 118.029 119.070 -0.189 0.000 2.448 81 H HA 0.246 4.802 4.556 0.000 0.000 0.292 81 H C -0.669 174.294 175.328 -0.609 0.000 1.035 81 H CA 1.250 57.084 56.048 -0.356 0.000 1.349 81 H CB 0.092 29.661 29.762 -0.321 0.000 1.425 81 H HN 0.429 nan 8.280 nan 0.000 0.539 82 F N 0.327 120.300 119.950 0.039 0.000 2.581 82 F HA 0.286 4.813 4.527 0.000 0.000 0.311 82 F C -0.635 175.261 175.800 0.160 0.000 1.113 82 F CA -0.966 57.115 58.000 0.134 0.000 0.935 82 F CB 2.650 41.801 39.000 0.253 0.000 1.232 82 F HN -0.211 nan 8.300 nan 0.000 0.445 83 D N 2.854 123.531 120.400 0.462 0.000 2.411 83 D HA 0.159 4.799 4.640 0.000 0.000 0.239 83 D C -1.228 175.312 176.300 0.400 0.000 1.307 83 D CA -0.172 54.132 54.000 0.506 0.000 0.930 83 D CB 0.710 41.828 40.800 0.529 0.000 1.395 83 D HN 0.396 nan 8.370 nan 0.000 0.536 84 E N 0.811 121.249 120.200 0.398 0.000 2.227 84 E HA 0.450 4.800 4.350 0.000 0.000 0.268 84 E C 0.420 177.226 176.600 0.343 0.000 0.907 84 E CA -0.651 55.962 56.400 0.353 0.000 0.786 84 E CB 1.865 31.772 29.700 0.345 0.000 1.191 84 E HN 0.421 nan 8.360 nan 0.000 0.411 85 T N -2.299 112.427 114.554 0.285 0.000 2.910 85 T HA 0.162 4.512 4.350 0.000 0.000 0.279 85 T C 1.144 175.999 174.700 0.259 0.000 0.989 85 T CA -0.532 61.730 62.100 0.269 0.000 0.968 85 T CB 1.090 70.090 68.868 0.220 0.000 1.135 85 T HN 0.536 nan 8.240 nan 0.000 0.562 86 H N -0.124 119.042 119.070 0.160 0.000 2.422 86 H HA -0.096 4.460 4.556 0.000 0.000 0.298 86 H C 1.851 177.337 175.328 0.262 0.000 1.098 86 H CA 2.332 58.479 56.048 0.164 0.000 1.315 86 H CB 0.177 29.981 29.762 0.071 0.000 1.382 86 H HN 0.905 nan 8.280 nan 0.000 0.523 87 E N -0.232 120.135 120.200 0.280 0.000 2.112 87 E HA -0.105 4.245 4.350 0.000 0.000 0.190 87 E C 2.156 178.874 176.600 0.196 0.000 0.979 87 E CA 1.518 58.059 56.400 0.236 0.000 0.814 87 E CB 0.146 29.962 29.700 0.192 0.000 0.762 87 E HN 0.580 nan 8.360 nan 0.000 0.460 88 T N -1.270 113.390 114.554 0.178 0.000 2.985 88 T HA -0.050 4.300 4.350 0.000 0.000 0.266 88 T C 1.860 176.643 174.700 0.138 0.000 1.076 88 T CA 0.438 62.628 62.100 0.151 0.000 1.135 88 T CB -0.000 68.966 68.868 0.164 0.000 0.890 88 T HN 0.011 nan 8.240 nan 0.000 0.480 89 M N 0.408 120.101 119.600 0.154 0.000 2.159 89 M HA 0.069 4.549 4.480 0.000 0.000 0.263 89 M C 2.132 178.462 176.300 0.049 0.000 1.063 89 M CA 1.220 56.601 55.300 0.134 0.000 1.110 89 M CB -1.187 31.495 32.600 0.137 0.000 1.374 89 M HN 0.413 nan 8.290 nan 0.000 0.411 90 Y N 0.932 121.147 120.300 -0.140 0.000 2.242 90 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 90 Y C 2.264 177.990 175.900 -0.290 0.000 1.137 90 Y CA 1.701 59.492 58.100 -0.515 0.000 1.181 90 Y CB -0.788 37.411 38.460 -0.435 0.000 0.989 90 Y HN 0.233 nan 8.280 nan 0.000 0.527 91 G N 0.192 108.875 108.800 -0.195 0.000 2.440 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 91 G C 1.783 176.557 174.900 -0.212 0.000 1.154 91 G CA 0.897 45.870 45.100 -0.211 0.000 0.767 91 G HN 0.378 nan 8.290 nan 0.000 0.552 92 R N -0.322 120.119 120.500 -0.098 0.000 2.092 92 R HA 0.032 4.372 4.340 0.000 0.000 0.231 92 R C 2.439 178.713 176.300 -0.044 0.000 1.119 92 R CA 0.833 56.934 56.100 0.001 0.000 0.970 92 R CB -0.258 30.164 30.300 0.203 0.000 0.864 92 R HN 0.282 nan 8.270 nan 0.000 0.440 93 I N 0.499 120.948 120.570 -0.202 0.000 2.315 93 I HA -0.193 3.977 4.170 0.000 0.000 0.248 93 I C 2.296 178.181 176.117 -0.386 0.000 1.117 93 I CA 1.271 62.388 61.300 -0.305 0.000 1.404 93 I CB -0.742 36.976 38.000 -0.470 0.000 1.071 93 I HN 0.114 nan 8.210 nan 0.000 0.419 94 R N 1.139 121.320 120.500 -0.533 0.000 2.115 94 R HA -0.168 4.172 4.340 0.000 0.000 0.230 94 R C 2.313 178.438 176.300 -0.292 0.000 1.111 94 R CA 1.262 57.086 56.100 -0.460 0.000 0.976 94 R CB -0.044 29.917 30.300 -0.565 0.000 0.870 94 R HN 0.259 nan 8.270 nan 0.000 0.445 95 K N -0.380 119.867 120.400 -0.253 0.000 2.062 95 K HA -0.061 4.259 4.320 0.000 0.000 0.205 95 K C 1.766 178.230 176.600 -0.227 0.000 1.051 95 K CA 1.212 57.371 56.287 -0.213 0.000 0.941 95 K CB -0.062 32.338 32.500 -0.166 0.000 0.719 95 K HN 0.100 nan 8.250 nan 0.000 0.440 96 V N 1.559 121.322 119.914 -0.252 0.000 2.667 96 V HA -0.130 3.990 4.120 0.000 0.000 0.252 96 V C 1.774 177.704 176.094 -0.273 0.000 1.065 96 V CA 2.224 64.326 62.300 -0.331 0.000 1.083 96 V CB -0.230 31.259 31.823 -0.557 0.000 0.692 96 V HN 0.729 nan 8.190 nan 0.000 0.468 97 T N -2.817 111.611 114.554 -0.211 0.000 3.107 97 T HA 0.120 4.470 4.350 0.000 0.000 0.249 97 T C 1.026 175.670 174.700 -0.094 0.000 1.096 97 T CA 0.671 62.721 62.100 -0.083 0.000 1.012 97 T CB -0.058 68.787 68.868 -0.039 0.000 0.977 97 T HN 0.352 nan 8.240 nan 0.000 0.527 98 S N 0.834 116.441 115.700 -0.155 0.000 2.565 98 S HA 0.154 4.624 4.470 0.000 0.000 0.276 98 S C 0.837 175.325 174.600 -0.187 0.000 1.326 98 S CA -0.627 57.467 58.200 -0.176 0.000 1.045 98 S CB 0.507 63.566 63.200 -0.235 0.000 0.918 98 S HN 0.217 nan 8.310 nan 0.000 0.505 99 D N 2.302 122.604 120.400 -0.163 0.000 2.219 99 D HA -0.077 4.563 4.640 0.000 0.000 0.205 99 D C 1.604 177.714 176.300 -0.317 0.000 0.970 99 D CA 1.258 55.172 54.000 -0.143 0.000 0.851 99 D CB -0.005 40.756 40.800 -0.066 0.000 0.943 99 D HN 0.501 nan 8.370 nan 0.000 0.488 100 V N -2.332 117.268 119.914 -0.523 0.000 3.542 100 V HA 0.415 4.535 4.120 0.000 0.000 0.296 100 V C 1.080 176.267 176.094 -1.512 0.000 1.364 100 V CA -0.116 61.484 62.300 -1.167 0.000 1.118 100 V CB 0.153 31.589 31.823 -0.645 0.000 0.972 100 V HN -0.039 nan 8.190 nan 0.000 0.430 101 G N 0.140 108.443 108.800 -0.829 0.000 2.639 101 G HA2 0.285 4.245 3.960 0.000 0.000 0.312 101 G HA3 0.285 4.245 3.960 0.000 0.000 0.312 101 G C 0.244 174.915 174.900 -0.383 0.000 0.911 101 G CA -0.486 44.267 45.100 -0.579 0.000 1.410 101 G HN 0.626 nan 8.290 nan 0.000 0.469 102 W N 2.148 123.430 121.300 -0.031 0.000 2.374 102 W HA -0.025 4.635 4.660 0.000 0.000 0.288 102 W C 2.381 178.883 176.519 -0.028 0.000 1.218 102 W CA 0.506 57.836 57.345 -0.025 0.000 1.245 102 W CB 0.126 29.573 29.460 -0.021 0.000 1.126 102 W HN 0.564 nan 8.180 nan 0.000 0.545 103 A N 0.105 123.002 122.820 0.128 0.000 2.067 103 A HA -0.105 4.215 4.320 0.000 0.000 0.219 103 A C 1.585 179.182 177.584 0.023 0.000 1.158 103 A CA 1.290 53.363 52.037 0.061 0.000 0.661 103 A CB -0.186 18.822 19.000 0.013 0.000 0.801 103 A HN 0.127 nan 8.150 nan 0.000 0.452 104 E N -0.645 119.553 120.200 -0.002 0.000 2.812 104 E HA 0.143 4.493 4.350 0.000 0.000 0.211 104 E C -1.057 175.554 176.600 0.020 0.000 0.986 104 E CA -0.120 56.276 56.400 -0.006 0.000 1.119 104 E CB 0.117 29.781 29.700 -0.060 0.000 1.046 104 E HN 0.458 nan 8.360 nan 0.000 0.474 105 N N 1.407 120.139 118.700 0.054 0.000 2.558 105 N HA 0.268 5.008 4.740 0.000 0.000 0.285 105 N C -2.924 172.679 175.510 0.154 0.000 1.112 105 N CA -1.670 51.431 53.050 0.085 0.000 0.857 105 N CB 1.589 40.105 38.487 0.048 0.000 1.376 105 N HN -0.256 nan 8.380 nan 0.000 0.526 106 P HA 0.245 nan 4.420 nan 0.000 0.269 106 P C -2.598 174.738 177.300 0.060 0.000 1.209 106 P CA -0.754 62.389 63.100 0.073 0.000 0.776 106 P CB 0.123 31.858 31.700 0.058 0.000 0.876 107 P HA 0.103 nan 4.420 nan 0.000 0.277 107 P C -0.391 176.935 177.300 0.042 0.000 1.240 107 P CA -0.122 63.013 63.100 0.059 0.000 0.798 107 P CB 0.690 32.441 31.700 0.086 0.000 0.979 108 S N 1.445 117.167 115.700 0.036 0.000 2.626 108 S HA 0.272 4.742 4.470 0.000 0.000 0.257 108 S C 0.421 175.029 174.600 0.014 0.000 1.288 108 S CA -0.439 57.771 58.200 0.016 0.000 0.980 108 S CB 0.094 63.295 63.200 0.001 0.000 0.975 108 S HN 0.365 nan 8.310 nan 0.000 0.577 109 R N 1.014 121.518 120.500 0.006 0.000 2.388 109 R HA 0.441 4.782 4.340 0.000 0.000 0.314 109 R C -0.558 175.756 176.300 0.023 0.000 0.959 109 R CA -0.394 55.710 56.100 0.008 0.000 0.851 109 R CB 1.605 31.918 30.300 0.022 0.000 1.168 109 R HN 0.769 nan 8.270 nan 0.000 0.472 110 T N -0.508 114.047 114.554 0.002 0.000 2.932 110 T HA 0.665 5.015 4.350 0.000 0.000 0.289 110 T C -0.415 174.295 174.700 0.017 0.000 1.039 110 T CA -1.056 61.043 62.100 -0.001 0.000 1.024 110 T CB 2.150 70.989 68.868 -0.048 0.000 1.090 110 T HN 0.343 nan 8.240 nan 0.000 0.496 111 R N 0.743 121.250 120.500 0.011 0.000 2.510 111 R HA 0.405 4.745 4.340 0.000 0.000 0.294 111 R C -1.781 174.495 176.300 -0.039 0.000 1.056 111 R CA -0.570 55.545 56.100 0.026 0.000 0.918 111 R CB 0.294 30.608 30.300 0.022 0.000 1.187 111 R HN 0.881 nan 8.270 nan 0.000 0.437 112 H N 3.937 123.003 119.070 -0.008 0.000 2.872 112 H HA 0.285 4.841 4.556 0.000 0.000 0.273 112 H C -0.544 174.812 175.328 0.046 0.000 1.205 112 H CA -0.481 55.570 56.048 0.006 0.000 1.342 112 H CB 0.599 30.319 29.762 -0.070 0.000 1.469 112 H HN 0.247 nan 8.280 nan 0.000 0.487 113 L N 4.829 126.142 121.223 0.149 0.000 2.278 113 L HA 0.266 4.606 4.340 0.000 0.000 0.287 113 L C -0.766 176.203 176.870 0.164 0.000 1.072 113 L CA -0.253 54.654 54.840 0.112 0.000 0.819 113 L CB 0.360 42.456 42.059 0.062 0.000 1.176 113 L HN 0.337 nan 8.230 nan 0.000 0.435 114 V N 4.544 124.558 119.914 0.168 0.000 2.459 114 V HA 0.797 4.917 4.120 0.000 0.000 0.295 114 V C 0.079 176.293 176.094 0.199 0.000 1.029 114 V CA -0.318 62.097 62.300 0.192 0.000 0.874 114 V CB 1.274 33.226 31.823 0.215 0.000 0.985 114 V HN 0.859 nan 8.190 nan 0.000 0.438 115 S N 2.569 118.342 115.700 0.122 0.000 2.757 115 S HA 0.531 5.001 4.470 0.000 0.000 0.285 115 S C -0.545 174.078 174.600 0.038 0.000 1.196 115 S CA -0.422 57.838 58.200 0.101 0.000 0.856 115 S CB 1.243 64.487 63.200 0.073 0.000 1.212 115 S HN 0.926 nan 8.310 nan 0.000 0.516 116 N N -0.218 118.497 118.700 0.024 0.000 2.780 116 N HA -0.127 4.613 4.740 0.000 0.000 0.248 116 N C -0.712 174.783 175.510 -0.026 0.000 1.102 116 N CA 0.903 53.948 53.050 -0.008 0.000 0.697 116 N CB -1.772 36.705 38.487 -0.017 0.000 1.028 116 N HN 0.353 nan 8.380 nan 0.000 0.554 117 V N 1.040 120.950 119.914 -0.006 0.000 2.439 117 V HA 0.233 4.353 4.120 0.000 0.000 0.271 117 V C 0.962 177.053 176.094 -0.005 0.000 1.040 117 V CA 0.050 62.347 62.300 -0.004 0.000 1.002 117 V CB 0.426 32.277 31.823 0.046 0.000 1.000 117 V HN 0.169 nan 8.190 nan 0.000 0.477 118 I N 5.629 126.190 120.570 -0.016 0.000 2.382 118 I HA 0.374 4.545 4.170 0.000 0.000 0.286 118 I C -0.383 175.803 176.117 0.116 0.000 1.002 118 I CA -0.684 60.652 61.300 0.060 0.000 1.135 118 I CB 1.887 39.980 38.000 0.155 0.000 1.288 118 I HN 0.278 nan 8.210 nan 0.000 0.448 119 V N 6.536 126.524 119.914 0.123 0.000 2.383 119 V HA 0.336 4.456 4.120 0.000 0.000 0.275 119 V C 0.145 176.387 176.094 0.247 0.000 1.036 119 V CA -0.567 61.808 62.300 0.125 0.000 0.889 119 V CB 1.216 33.020 31.823 -0.032 0.000 0.985 119 V HN 0.641 nan 8.190 nan 0.000 0.459 120 K N 3.452 124.060 120.400 0.346 0.000 2.259 120 K HA 0.524 4.844 4.320 0.000 0.000 0.252 120 K C -0.435 176.354 176.600 0.314 0.000 0.936 120 K CA -0.657 55.825 56.287 0.326 0.000 0.810 120 K CB 2.075 34.782 32.500 0.345 0.000 1.143 120 K HN 0.781 nan 8.250 nan 0.000 0.427 121 E N 0.916 121.266 120.200 0.251 0.000 2.319 121 E HA 0.160 4.510 4.350 0.000 0.000 0.268 121 E C -0.501 176.162 176.600 0.105 0.000 1.050 121 E CA -0.253 56.282 56.400 0.225 0.000 0.878 121 E CB 1.265 31.078 29.700 0.188 0.000 1.066 121 E HN 0.692 nan 8.360 nan 0.000 0.406 122 T N -1.281 113.285 114.554 0.019 0.000 2.883 122 T HA 0.572 4.922 4.350 0.000 0.000 0.284 122 T C 0.849 175.527 174.700 -0.037 0.000 1.041 122 T CA -0.217 61.876 62.100 -0.012 0.000 1.007 122 T CB 1.332 70.179 68.868 -0.034 0.000 1.220 122 T HN 0.363 nan 8.240 nan 0.000 0.552 123 A N 0.354 123.153 122.820 -0.034 0.000 2.015 123 A HA 0.222 4.542 4.320 0.000 0.000 0.219 123 A C 1.278 178.829 177.584 -0.056 0.000 1.163 123 A CA 0.804 52.819 52.037 -0.037 0.000 0.646 123 A CB -1.022 17.960 19.000 -0.029 0.000 0.806 123 A HN 0.824 nan 8.150 nan 0.000 0.448 124 T N 2.287 116.793 114.554 -0.080 0.000 2.767 124 T HA 0.482 4.832 4.350 0.000 0.000 0.288 124 T C -2.731 171.874 174.700 -0.158 0.000 0.963 124 T CA -1.109 60.930 62.100 -0.101 0.000 1.019 124 T CB 1.435 70.245 68.868 -0.097 0.000 0.923 124 T HN 0.064 nan 8.240 nan 0.000 0.468 125 P HA 0.221 nan 4.420 nan 0.000 0.271 125 P C 0.283 177.437 177.300 -0.243 0.000 1.218 125 P CA 0.033 63.033 63.100 -0.168 0.000 0.780 125 P CB 0.351 31.995 31.700 -0.094 0.000 0.901 126 D N -1.906 118.290 120.400 -0.341 0.000 2.946 126 D HA -0.118 4.522 4.640 0.000 0.000 0.202 126 D C -0.404 175.509 176.300 -0.645 0.000 1.068 126 D CA 1.404 55.187 54.000 -0.362 0.000 1.011 126 D CB -1.624 39.087 40.800 -0.149 0.000 1.105 126 D HN 0.374 nan 8.370 nan 0.000 0.425 127 T N 0.599 114.686 114.554 -0.778 0.000 2.797 127 T HA 0.622 4.972 4.350 0.000 0.000 0.279 127 T C -0.187 174.049 174.700 -0.773 0.000 0.991 127 T CA -0.370 61.386 62.100 -0.574 0.000 0.979 127 T CB 0.980 69.698 68.868 -0.248 0.000 0.943 127 T HN -0.066 nan 8.240 nan 0.000 0.444 128 F N 0.789 120.769 119.950 0.050 0.000 2.565 128 F HA 0.419 4.946 4.527 0.000 0.000 0.313 128 F C 0.531 176.374 175.800 0.071 0.000 1.091 128 F CA -1.201 56.832 58.000 0.056 0.000 0.915 128 F CB 1.580 40.597 39.000 0.029 0.000 1.208 128 F HN 0.392 nan 8.300 nan 0.000 0.453 129 E N 2.086 122.462 120.200 0.294 0.000 2.229 129 E HA 0.512 4.862 4.350 0.000 0.000 0.283 129 E C -1.103 175.683 176.600 0.311 0.000 1.030 129 E CA -0.472 56.104 56.400 0.293 0.000 0.836 129 E CB 1.793 31.699 29.700 0.343 0.000 1.068 129 E HN 0.305 nan 8.360 nan 0.000 0.401 130 V N 3.336 123.369 119.914 0.197 0.000 2.656 130 V HA 0.304 4.424 4.120 0.000 0.000 0.307 130 V C -0.415 175.612 176.094 -0.112 0.000 1.051 130 V CA -1.014 61.342 62.300 0.093 0.000 0.893 130 V CB 1.928 33.843 31.823 0.154 0.000 0.999 130 V HN 0.601 nan 8.190 nan 0.000 0.426 131 N N 2.290 120.763 118.700 -0.378 0.000 2.321 131 N HA 0.778 5.518 4.740 0.000 0.000 0.299 131 N C -0.739 174.615 175.510 -0.259 0.000 1.048 131 N CA -0.138 52.590 53.050 -0.537 0.000 0.836 131 N CB 1.935 39.649 38.487 -1.288 0.000 1.269 131 N HN 0.947 nan 8.380 nan 0.000 0.486 132 S N 1.305 116.889 115.700 -0.193 0.000 2.596 132 S HA 0.865 5.335 4.470 0.000 0.000 0.270 132 S C -1.322 173.243 174.600 -0.057 0.000 1.155 132 S CA -1.017 57.096 58.200 -0.144 0.000 0.827 132 S CB 1.091 64.120 63.200 -0.284 0.000 1.130 132 S HN 0.693 nan 8.310 nan 0.000 0.467 133 A N 0.972 123.779 122.820 -0.022 0.000 2.337 133 A HA 0.971 5.291 4.320 0.000 0.000 0.331 133 A C -0.793 176.847 177.584 0.093 0.000 1.137 133 A CA -0.934 51.094 52.037 -0.015 0.000 0.807 133 A CB 0.642 19.607 19.000 -0.058 0.000 1.250 133 A HN 1.698 nan 8.150 nan 0.000 0.468 134 F N -0.809 119.144 119.950 0.005 0.000 2.631 134 F HA 0.820 5.347 4.527 0.000 0.000 0.308 134 F C -1.340 174.498 175.800 0.063 0.000 1.097 134 F CA -1.260 56.762 58.000 0.036 0.000 0.952 134 F CB 1.176 40.211 39.000 0.059 0.000 1.307 134 F HN 0.354 nan 8.300 nan 0.000 0.450 135 I N 3.382 124.094 120.570 0.237 0.000 2.406 135 I HA 0.400 4.570 4.170 0.000 0.000 0.290 135 I C -1.190 175.118 176.117 0.319 0.000 0.999 135 I CA -0.796 60.633 61.300 0.216 0.000 1.124 135 I CB 2.015 40.078 38.000 0.104 0.000 1.289 135 I HN 0.657 nan 8.210 nan 0.000 0.441 136 L N 7.186 128.645 121.223 0.392 0.000 2.265 136 L HA 0.380 4.720 4.340 0.000 0.000 0.289 136 L C -1.243 175.745 176.870 0.197 0.000 1.033 136 L CA -0.625 54.314 54.840 0.164 0.000 0.814 136 L CB 0.839 42.931 42.059 0.055 0.000 1.203 136 L HN 0.511 nan 8.230 nan 0.000 0.423 137 Y N 5.962 126.243 120.300 -0.031 0.000 2.404 137 Y HA 0.382 4.932 4.550 0.000 0.000 0.344 137 Y C -0.337 175.536 175.900 -0.044 0.000 0.970 137 Y CA -0.424 57.656 58.100 -0.034 0.000 1.180 137 Y CB 0.387 38.821 38.460 -0.045 0.000 1.138 137 Y HN 0.474 nan 8.280 nan 0.000 0.510 138 R N 6.439 126.754 120.500 -0.309 0.000 2.387 138 R HA 0.300 4.641 4.340 0.000 0.000 0.314 138 R C -1.573 174.516 176.300 -0.351 0.000 0.958 138 R CA -0.315 55.663 56.100 -0.204 0.000 0.846 138 R CB 1.003 31.300 30.300 -0.005 0.000 1.147 138 R HN 0.884 nan 8.270 nan 0.000 0.447 139 N N 4.378 122.965 118.700 -0.188 0.000 2.346 139 N HA 0.337 5.077 4.740 0.000 0.000 0.289 139 N C -1.182 174.300 175.510 -0.048 0.000 1.027 139 N CA -0.409 52.562 53.050 -0.132 0.000 0.864 139 N CB 1.809 40.287 38.487 -0.014 0.000 1.370 139 N HN 0.754 nan 8.380 nan 0.000 0.481 140 R N 3.061 123.534 120.500 -0.045 0.000 2.831 140 R HA 0.563 4.903 4.340 0.000 0.000 0.266 140 R C 0.429 176.722 176.300 -0.012 0.000 1.051 140 R CA -0.576 55.514 56.100 -0.017 0.000 0.943 140 R CB 0.966 31.259 30.300 -0.011 0.000 1.228 140 R HN 0.421 nan 8.270 nan 0.000 0.467 141 L N -1.636 119.587 121.223 0.000 0.000 5.895 141 L HA -0.425 3.915 4.340 0.000 0.000 0.053 141 L C 1.344 178.214 176.870 -0.001 0.000 2.741 141 L CA 1.880 56.721 54.840 0.001 0.000 1.500 141 L CB -1.251 40.806 42.059 -0.005 0.000 2.928 141 L HN 0.882 nan 8.230 nan 0.000 1.023 142 E N -0.626 119.570 120.200 -0.006 0.000 2.207 142 E HA 0.139 4.489 4.350 0.000 0.000 0.197 142 E C 1.053 177.649 176.600 -0.006 0.000 0.914 142 E CA 0.529 56.926 56.400 -0.004 0.000 0.914 142 E CB 0.429 30.126 29.700 -0.006 0.000 0.893 142 E HN 0.442 nan 8.360 nan 0.000 0.479 143 R N 0.701 121.193 120.500 -0.014 0.000 2.569 143 R HA 0.188 4.528 4.340 0.000 0.000 0.422 143 R C 0.008 176.287 176.300 -0.034 0.000 0.980 143 R CA -0.074 56.015 56.100 -0.017 0.000 1.164 143 R CB 0.840 31.132 30.300 -0.015 0.000 1.520 143 R HN 0.057 nan 8.270 nan 0.000 0.567 144 Q N 1.894 121.668 119.800 -0.043 0.000 2.295 144 Q HA 0.274 4.614 4.340 0.000 0.000 0.259 144 Q C -1.071 174.861 176.000 -0.112 0.000 0.976 144 Q CA 0.078 55.841 55.803 -0.067 0.000 0.923 144 Q CB 1.150 29.856 28.738 -0.053 0.000 1.185 144 Q HN -0.089 nan 8.270 nan 0.000 0.410 145 V N 5.111 124.933 119.914 -0.154 0.000 2.483 145 V HA 0.347 4.467 4.120 0.000 0.000 0.297 145 V C -0.908 175.002 176.094 -0.306 0.000 1.027 145 V CA -0.785 61.347 62.300 -0.280 0.000 0.855 145 V CB 2.016 33.674 31.823 -0.275 0.000 0.995 145 V HN 0.819 nan 8.190 nan 0.000 0.424 146 D N 5.425 125.593 120.400 -0.386 0.000 2.502 146 D HA 0.565 5.205 4.640 0.000 0.000 0.249 146 D C -0.676 175.250 176.300 -0.623 0.000 1.092 146 D CA -0.133 53.588 54.000 -0.466 0.000 0.839 146 D CB 2.871 43.465 40.800 -0.344 0.000 1.264 146 D HN 0.321 nan 8.370 nan 0.000 0.511 147 I N 2.134 122.313 120.570 -0.651 0.000 2.378 147 I HA 0.389 4.559 4.170 0.000 0.000 0.291 147 I C -0.610 175.160 176.117 -0.578 0.000 0.992 147 I CA -0.723 60.312 61.300 -0.442 0.000 1.154 147 I CB 0.972 38.863 38.000 -0.182 0.000 1.315 147 I HN 0.108 nan 8.210 nan 0.000 0.448 148 F N 4.240 124.234 119.950 0.073 0.000 2.546 148 F HA 0.835 5.362 4.527 0.000 0.000 0.320 148 F C 0.220 176.079 175.800 0.097 0.000 1.076 148 F CA -0.727 57.365 58.000 0.154 0.000 0.928 148 F CB 2.002 41.238 39.000 0.394 0.000 1.189 148 F HN 0.417 nan 8.300 nan 0.000 0.465 149 A N 1.176 124.078 122.820 0.137 0.000 2.486 149 A HA 0.961 5.281 4.320 0.000 0.000 0.300 149 A C -0.471 176.854 177.584 -0.431 0.000 1.048 149 A CA -0.093 51.819 52.037 -0.209 0.000 0.696 149 A CB 1.681 20.604 19.000 -0.128 0.000 1.278 149 A HN 1.296 nan 8.150 nan 0.000 0.405 150 G N 0.292 108.525 108.800 -0.944 0.000 2.335 150 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 150 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 150 G C -1.467 173.019 174.900 -0.690 0.000 1.261 150 G CA 0.006 44.702 45.100 -0.674 0.000 0.871 150 G HN 1.285 nan 8.290 nan 0.000 0.491 151 E N -0.534 119.544 120.200 -0.204 0.000 2.288 151 E HA 0.739 5.089 4.350 0.000 0.000 0.268 151 E C -0.847 175.846 176.600 0.154 0.000 0.885 151 E CA -1.036 55.360 56.400 -0.006 0.000 0.767 151 E CB 2.428 32.095 29.700 -0.054 0.000 1.220 151 E HN 0.475 nan 8.360 nan 0.000 0.427 152 R N 1.752 122.342 120.500 0.150 0.000 2.460 152 R HA 0.444 4.784 4.340 0.000 0.000 0.303 152 R C -0.329 175.954 176.300 -0.028 0.000 0.968 152 R CA -0.840 55.295 56.100 0.057 0.000 0.889 152 R CB 1.632 31.947 30.300 0.025 0.000 1.123 152 R HN 0.449 nan 8.270 nan 0.000 0.455 153 R N 2.197 122.686 120.500 -0.018 0.000 2.402 153 R HA 0.223 4.563 4.340 0.000 0.000 0.290 153 R C -1.076 175.270 176.300 0.076 0.000 1.321 153 R CA -0.635 55.470 56.100 0.010 0.000 1.283 153 R CB 0.873 31.200 30.300 0.047 0.000 1.111 153 R HN 0.493 nan 8.270 nan 0.000 0.578 154 D N 1.218 121.683 120.400 0.109 0.000 2.277 154 D HA 0.255 4.896 4.640 0.000 0.000 0.250 154 D C -0.214 176.179 176.300 0.154 0.000 1.032 154 D CA -0.496 53.596 54.000 0.154 0.000 0.947 154 D CB 2.284 43.228 40.800 0.241 0.000 1.159 154 D HN 0.011 nan 8.370 nan 0.000 0.460 155 V N 2.357 122.355 119.914 0.139 0.000 2.350 155 V HA 0.308 4.429 4.120 0.000 0.000 0.285 155 V C -0.060 176.095 176.094 0.101 0.000 1.014 155 V CA -0.639 61.735 62.300 0.123 0.000 0.831 155 V CB 0.806 32.690 31.823 0.102 0.000 1.000 155 V HN 0.274 nan 8.190 nan 0.000 0.433 156 L N 5.618 126.904 121.223 0.106 0.000 2.317 156 L HA 0.663 5.003 4.340 0.000 0.000 0.281 156 L C 0.168 177.131 176.870 0.154 0.000 1.024 156 L CA -0.634 54.249 54.840 0.072 0.000 0.810 156 L CB 1.743 43.741 42.059 -0.103 0.000 1.240 156 L HN 0.518 nan 8.230 nan 0.000 0.427 157 R N 1.961 122.524 120.500 0.106 0.000 2.604 157 R HA 0.489 4.829 4.340 0.000 0.000 0.287 157 R C -0.537 175.812 176.300 0.081 0.000 0.970 157 R CA -0.954 55.183 56.100 0.062 0.000 0.946 157 R CB 1.722 32.008 30.300 -0.024 0.000 1.127 157 R HN 0.483 nan 8.270 nan 0.000 0.473 158 R N 1.033 121.531 120.500 -0.003 0.000 2.537 158 R HA 0.307 4.647 4.340 0.000 0.000 0.280 158 R C -0.575 175.585 176.300 -0.233 0.000 1.058 158 R CA 0.205 56.146 56.100 -0.265 0.000 1.057 158 R CB 0.980 31.158 30.300 -0.203 0.000 0.973 158 R HN 0.630 nan 8.270 nan 0.000 0.438 159 A N 1.733 124.368 122.820 -0.307 0.000 2.515 159 A HA 0.168 4.488 4.320 0.000 0.000 0.298 159 A C -0.954 176.527 177.584 -0.171 0.000 1.059 159 A CA -0.736 51.188 52.037 -0.188 0.000 0.698 159 A CB 1.715 20.632 19.000 -0.139 0.000 1.289 159 A HN 0.619 nan 8.150 nan 0.000 0.404 160 D N 1.377 121.707 120.400 -0.116 0.000 2.845 160 D HA 0.218 4.858 4.640 0.000 0.000 0.235 160 D C 0.057 176.317 176.300 -0.066 0.000 1.158 160 D CA 0.092 54.038 54.000 -0.089 0.000 0.990 160 D CB -0.513 40.244 40.800 -0.072 0.000 1.094 160 D HN 0.580 nan 8.370 nan 0.000 0.486 161 N N -0.809 117.852 118.700 -0.064 0.000 3.002 161 N HA 0.237 4.977 4.740 0.000 0.000 0.331 161 N C 0.779 176.284 175.510 -0.007 0.000 1.384 161 N CA -0.681 52.351 53.050 -0.029 0.000 0.780 161 N CB 0.249 38.726 38.487 -0.017 0.000 1.492 161 N HN -0.266 nan 8.380 nan 0.000 0.608 162 N N -0.755 117.956 118.700 0.019 0.000 2.188 162 N HA -0.031 4.709 4.740 0.000 0.000 0.184 162 N C 0.968 176.518 175.510 0.065 0.000 1.018 162 N CA 1.050 54.120 53.050 0.033 0.000 0.858 162 N CB -0.290 38.219 38.487 0.035 0.000 0.989 162 N HN 0.415 nan 8.380 nan 0.000 0.426 163 L N -0.618 120.677 121.223 0.121 0.000 2.567 163 L HA 0.248 4.588 4.340 0.000 0.000 0.225 163 L C 1.613 178.651 176.870 0.279 0.000 1.119 163 L CA 0.580 55.565 54.840 0.243 0.000 0.871 163 L CB -0.165 42.112 42.059 0.363 0.000 1.036 163 L HN 0.286 nan 8.230 nan 0.000 0.459 164 G N -1.424 107.414 108.800 0.064 0.000 2.241 164 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 164 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 164 G C 0.307 174.869 174.900 -0.564 0.000 0.998 164 G CA 0.064 45.047 45.100 -0.195 0.000 0.621 164 G HN 0.190 nan 8.290 nan 0.000 0.519 165 F N 0.754 120.550 119.950 -0.256 0.000 2.620 165 F HA 0.740 5.267 4.527 0.000 0.000 0.320 165 F C 0.405 176.010 175.800 -0.326 0.000 1.069 165 F CA -0.280 57.422 58.000 -0.497 0.000 0.953 165 F CB 2.313 40.590 39.000 -1.206 0.000 1.322 165 F HN 0.400 nan 8.300 nan 0.000 0.479 166 S N 0.777 116.439 115.700 -0.063 0.000 2.548 166 S HA 0.775 5.245 4.470 0.000 0.000 0.286 166 S C -1.117 173.481 174.600 -0.002 0.000 1.098 166 S CA -0.781 57.407 58.200 -0.020 0.000 0.930 166 S CB 1.287 64.457 63.200 -0.050 0.000 1.070 166 S HN 0.494 nan 8.310 nan 0.000 0.480 167 I N 2.696 123.287 120.570 0.034 0.000 2.352 167 I HA 0.464 4.634 4.170 0.000 0.000 0.290 167 I C 1.070 177.212 176.117 0.043 0.000 1.036 167 I CA -0.537 60.804 61.300 0.069 0.000 1.336 167 I CB 1.302 39.371 38.000 0.116 0.000 1.407 167 I HN 0.943 nan 8.210 nan 0.000 0.497 168 A N 6.138 128.995 122.820 0.062 0.000 2.108 168 A HA 0.309 4.629 4.320 0.000 0.000 0.206 168 A C 0.753 178.400 177.584 0.105 0.000 1.212 168 A CA 0.502 52.575 52.037 0.059 0.000 0.843 168 A CB 0.388 19.410 19.000 0.037 0.000 0.902 168 A HN 0.677 nan 8.150 nan 0.000 0.477 169 K N -0.840 119.635 120.400 0.124 0.000 2.542 169 K HA 0.514 4.834 4.320 0.000 0.000 0.259 169 K C -1.385 175.292 176.600 0.128 0.000 0.932 169 K CA -0.604 55.773 56.287 0.150 0.000 0.820 169 K CB 2.587 35.178 32.500 0.151 0.000 1.345 169 K HN 0.245 nan 8.250 nan 0.000 0.432 170 R N 1.537 122.086 120.500 0.082 0.000 2.510 170 R HA 0.344 4.684 4.340 0.000 0.000 0.287 170 R C -1.605 174.629 176.300 -0.111 0.000 1.084 170 R CA -0.297 55.789 56.100 -0.023 0.000 0.934 170 R CB 1.897 32.139 30.300 -0.098 0.000 1.201 170 R HN 0.534 nan 8.270 nan 0.000 0.431 171 T N 5.849 120.372 114.554 -0.051 0.000 2.779 171 T HA 0.467 4.817 4.350 0.000 0.000 0.280 171 T C -0.398 174.211 174.700 -0.151 0.000 0.987 171 T CA -0.445 61.616 62.100 -0.065 0.000 0.966 171 T CB 0.865 69.760 68.868 0.045 0.000 0.933 171 T HN 0.401 nan 8.240 nan 0.000 0.442 172 I N 3.855 124.293 120.570 -0.220 0.000 2.354 172 I HA 0.319 4.489 4.170 0.000 0.000 0.286 172 I C -0.272 175.743 176.117 -0.170 0.000 1.007 172 I CA -0.364 60.843 61.300 -0.154 0.000 1.167 172 I CB 0.921 38.789 38.000 -0.219 0.000 1.320 172 I HN 0.409 nan 8.210 nan 0.000 0.458 173 L N 6.852 127.993 121.223 -0.136 0.000 2.282 173 L HA 0.387 4.727 4.340 0.000 0.000 0.287 173 L C -0.369 176.494 176.870 -0.011 0.000 1.075 173 L CA -0.514 54.252 54.840 -0.123 0.000 0.839 173 L CB 0.579 42.493 42.059 -0.242 0.000 1.219 173 L HN 0.448 nan 8.230 nan 0.000 0.434 174 L N 3.214 124.443 121.223 0.010 0.000 2.326 174 L HA 0.260 4.600 4.340 0.000 0.000 0.278 174 L C 0.228 177.109 176.870 0.017 0.000 1.092 174 L CA 0.154 54.998 54.840 0.007 0.000 0.810 174 L CB 0.902 42.937 42.059 -0.040 0.000 1.153 174 L HN 0.383 nan 8.230 nan 0.000 0.439 175 D N 5.989 126.384 120.400 -0.009 0.000 2.608 175 D HA 0.455 5.095 4.640 0.000 0.000 0.224 175 D C -0.379 175.922 176.300 0.002 0.000 1.123 175 D CA 0.359 54.352 54.000 -0.011 0.000 1.030 175 D CB 0.264 41.040 40.800 -0.040 0.000 1.093 175 D HN 0.598 nan 8.370 nan 0.000 0.497 176 A N -0.009 122.814 122.820 0.004 0.000 2.612 176 A HA 0.533 4.853 4.320 0.000 0.000 0.293 176 A C 0.611 178.195 177.584 -0.000 0.000 1.075 176 A CA -0.486 51.553 52.037 0.004 0.000 0.680 176 A CB 1.194 20.208 19.000 0.023 0.000 1.279 176 A HN 0.162 nan 8.150 nan 0.000 0.411 177 S N -0.345 115.354 115.700 -0.001 0.000 2.877 177 S HA 0.254 4.724 4.470 0.000 0.000 0.230 177 S C 0.661 175.282 174.600 0.035 0.000 0.999 177 S CA 0.942 59.147 58.200 0.008 0.000 0.866 177 S CB -0.239 62.955 63.200 -0.011 0.000 0.819 177 S HN 0.790 nan 8.310 nan 0.000 0.607 178 T N 3.998 118.562 114.554 0.016 0.000 2.806 178 T HA 0.575 4.925 4.350 0.000 0.000 0.290 178 T C -0.791 173.910 174.700 0.002 0.000 0.966 178 T CA -0.460 61.651 62.100 0.018 0.000 1.060 178 T CB 0.894 69.766 68.868 0.008 0.000 0.927 178 T HN 0.067 nan 8.240 nan 0.000 0.485 179 L N 4.309 125.528 121.223 -0.006 0.000 2.418 179 L HA 0.215 4.555 4.340 0.000 0.000 0.274 179 L C 1.200 178.070 176.870 -0.000 0.000 1.135 179 L CA 0.191 55.026 54.840 -0.009 0.000 0.870 179 L CB 0.134 42.165 42.059 -0.047 0.000 1.154 179 L HN 0.674 nan 8.230 nan 0.000 0.462 180 L N 1.134 122.347 121.223 -0.015 0.000 2.591 180 L HA 0.140 4.480 4.340 0.000 0.000 0.228 180 L C 1.032 177.868 176.870 -0.055 0.000 1.133 180 L CA 0.137 54.947 54.840 -0.050 0.000 0.880 180 L CB -0.235 41.770 42.059 -0.090 0.000 1.033 180 L HN 0.589 nan 8.230 nan 0.000 0.450 181 S N 0.695 116.396 115.700 0.001 0.000 2.578 181 S HA 0.165 4.635 4.470 0.000 0.000 0.283 181 S C 1.294 175.919 174.600 0.041 0.000 1.195 181 S CA -0.782 57.441 58.200 0.039 0.000 1.050 181 S CB 0.947 64.283 63.200 0.228 0.000 1.012 181 S HN 0.390 nan 8.310 nan 0.000 0.511 182 N N 2.588 121.303 118.700 0.025 0.000 2.331 182 N HA -0.073 4.667 4.740 0.000 0.000 0.180 182 N C 0.012 175.534 175.510 0.020 0.000 1.019 182 N CA 0.773 53.832 53.050 0.015 0.000 0.881 182 N CB -0.655 37.835 38.487 0.004 0.000 0.972 182 N HN 0.718 nan 8.380 nan 0.000 0.435 183 N N -0.956 117.767 118.700 0.039 0.000 2.934 183 N HA 0.318 5.058 4.740 0.000 0.000 0.253 183 N C -1.539 174.002 175.510 0.051 0.000 1.466 183 N CA -0.864 52.199 53.050 0.022 0.000 0.858 183 N CB 0.786 39.275 38.487 0.002 0.000 1.459 183 N HN -0.041 nan 8.380 nan 0.000 0.532 184 L N 1.146 122.374 121.223 0.008 0.000 2.709 184 L HA 0.357 4.697 4.340 0.000 0.000 0.236 184 L C 0.747 177.621 176.870 0.005 0.000 1.266 184 L CA -0.391 54.478 54.840 0.048 0.000 0.987 184 L CB 0.468 42.578 42.059 0.084 0.000 1.306 184 L HN 0.822 nan 8.230 nan 0.000 0.467 185 S N -0.460 115.196 115.700 -0.073 0.000 2.607 185 S HA 0.073 4.543 4.470 0.000 0.000 0.224 185 S C 0.847 175.241 174.600 -0.344 0.000 0.969 185 S CA -0.251 57.842 58.200 -0.178 0.000 0.927 185 S CB 0.007 63.140 63.200 -0.113 0.000 0.772 185 S HN 0.502 nan 8.310 nan 0.000 0.533 186 M N 0.066 119.460 119.600 -0.343 0.000 2.613 186 M HA 0.642 5.122 4.480 0.000 0.000 0.301 186 M C -1.320 174.570 176.300 -0.684 0.000 1.205 186 M CA -0.954 54.063 55.300 -0.471 0.000 0.950 186 M CB -0.266 32.071 32.600 -0.438 0.000 1.585 186 M HN 0.002 nan 8.290 nan 0.000 0.490 187 F N 0.711 120.448 119.950 -0.354 0.000 2.450 187 F HA 0.659 5.186 4.527 0.000 0.000 0.332 187 F C -0.583 174.972 175.800 -0.409 0.000 1.093 187 F CA -0.354 57.418 58.000 -0.379 0.000 1.003 187 F CB 1.381 39.963 39.000 -0.697 0.000 1.151 187 F HN 0.423 nan 8.300 nan 0.000 0.474 188 F N 0.000 119.968 119.950 0.030 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 57.913 58.000 -0.146 0.000 1.383 188 F CB 0.000 38.827 39.000 -0.289 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574