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_V 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 0.000 175.679 175.800 -0.202 0.000 0.967 8 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 8 F CB 0.000 38.945 39.000 -0.091 0.000 1.145 9 F N 1.312 121.318 119.950 0.094 0.000 2.343 9 F HA 0.375 4.900 4.527 -0.002 0.000 0.286 9 F C 1.409 177.229 175.800 0.034 0.000 1.057 9 F CA 1.133 59.104 58.000 -0.048 0.000 1.365 9 F CB 0.096 38.972 39.000 -0.206 0.000 1.114 9 F HN 0.260 nan 8.300 nan 0.000 0.545 10 K N 0.300 120.857 120.400 0.262 0.000 3.761 10 K HA -0.172 4.147 4.320 -0.002 0.000 0.608 10 K C -0.613 176.088 176.600 0.168 0.000 2.573 10 K CA 0.368 56.755 56.287 0.167 0.000 1.978 10 K CB -0.555 32.003 32.500 0.096 0.000 2.706 10 K HN 0.111 nan 8.250 nan 0.000 0.171 11 T N 3.502 118.128 114.554 0.120 0.000 2.871 11 T HA 0.033 4.382 4.350 -0.002 0.000 0.296 11 T C 0.183 174.954 174.700 0.119 0.000 0.998 11 T CA 0.226 62.409 62.100 0.137 0.000 1.162 11 T CB -0.107 68.806 68.868 0.076 0.000 0.947 11 T HN 0.323 nan 8.240 nan 0.000 0.536 12 F N 4.514 124.523 119.950 0.099 0.000 2.590 12 F HA 0.039 4.565 4.527 -0.002 0.000 0.389 12 F C 1.152 176.956 175.800 0.006 0.000 1.049 12 F CA -0.995 57.064 58.000 0.098 0.000 1.199 12 F CB 0.207 39.309 39.000 0.171 0.000 1.058 12 F HN 0.602 nan 8.300 nan 0.000 0.556 13 E N 7.364 127.123 120.200 -0.736 0.000 1.791 13 E HA 0.049 4.398 4.350 -0.002 0.000 0.263 13 E C -0.994 175.147 176.600 -0.765 0.000 1.213 13 E CA -0.590 55.373 56.400 -0.729 0.000 0.991 13 E CB -0.535 28.870 29.700 -0.491 0.000 1.068 13 E HN 0.604 nan 8.360 nan 0.000 0.417 14 W N 3.311 124.410 121.300 -0.335 0.000 2.158 14 W HA 0.353 5.011 4.660 -0.002 0.000 0.339 14 W C -2.205 174.271 176.519 -0.071 0.000 1.294 14 W CA -2.644 54.636 57.345 -0.109 0.000 1.231 14 W CB -0.400 29.120 29.460 0.099 0.000 1.143 14 W HN 0.223 nan 8.180 nan 0.000 0.571 15 P HA 0.127 nan 4.420 nan 0.000 0.274 15 P C 0.340 177.804 177.300 0.273 0.000 1.231 15 P CA -0.241 62.957 63.100 0.164 0.000 0.790 15 P CB 1.582 33.363 31.700 0.134 0.000 0.951 16 S N 0.578 116.383 115.700 0.176 0.000 2.355 16 S HA -0.132 4.337 4.470 -0.002 0.000 0.222 16 S C 0.993 175.675 174.600 0.137 0.000 1.031 16 S CA 1.114 59.420 58.200 0.176 0.000 0.993 16 S CB -0.414 62.849 63.200 0.106 0.000 0.859 16 S HN 0.538 nan 8.310 nan 0.000 0.453 17 K N 2.448 122.910 120.400 0.104 0.000 2.278 17 K HA 0.407 4.725 4.320 -0.002 0.000 0.289 17 K C -0.147 176.510 176.600 0.096 0.000 1.080 17 K CA -0.364 55.973 56.287 0.084 0.000 0.934 17 K CB 0.125 32.666 32.500 0.067 0.000 1.093 17 K HN 0.243 nan 8.250 nan 0.000 0.459 18 A N 3.495 126.364 122.820 0.082 0.000 2.406 18 A HA 0.429 4.747 4.320 -0.002 0.000 0.243 18 A C 0.042 177.664 177.584 0.064 0.000 1.082 18 A CA -0.073 52.009 52.037 0.075 0.000 0.786 18 A CB 0.269 19.291 19.000 0.037 0.000 1.029 18 A HN 0.903 nan 8.150 nan 0.000 0.495 19 A N 0.977 123.834 122.820 0.060 0.000 2.498 19 A HA 0.492 4.811 4.320 -0.002 0.000 0.239 19 A C 1.050 178.644 177.584 0.017 0.000 1.068 19 A CA 0.272 52.331 52.037 0.037 0.000 0.766 19 A CB -0.535 18.468 19.000 0.005 0.000 1.003 19 A HN 1.868 nan 8.150 nan 0.000 0.497 20 G N 0.308 109.117 108.800 0.015 0.000 2.630 20 G HA2 0.311 4.270 3.960 -0.002 0.000 0.236 20 G HA3 0.311 4.270 3.960 -0.002 0.000 0.236 20 G C 0.932 175.831 174.900 -0.002 0.000 1.248 20 G CA -0.310 44.796 45.100 0.011 0.000 0.844 20 G HN 0.763 nan 8.290 nan 0.000 0.588 21 L N 0.545 121.770 121.223 0.003 0.000 2.043 21 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 21 L C 2.865 179.733 176.870 -0.003 0.000 1.075 21 L CA 1.822 56.663 54.840 0.002 0.000 0.752 21 L CB -0.439 41.624 42.059 0.008 0.000 0.891 21 L HN 0.597 nan 8.230 nan 0.000 0.432 22 E N 0.281 120.480 120.200 -0.001 0.000 2.031 22 E HA -0.245 4.103 4.350 -0.002 0.000 0.193 22 E C 1.970 178.559 176.600 -0.017 0.000 0.994 22 E CA 1.100 57.499 56.400 -0.001 0.000 0.800 22 E CB -0.603 29.100 29.700 0.006 0.000 0.752 22 E HN 0.229 nan 8.360 nan 0.000 0.447 23 L N 0.894 122.093 121.223 -0.040 0.000 2.046 23 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 23 L C 2.387 179.178 176.870 -0.133 0.000 1.077 23 L CA 1.855 56.630 54.840 -0.109 0.000 0.747 23 L CB -0.620 41.338 42.059 -0.169 0.000 0.896 23 L HN 0.085 nan 8.230 nan 0.000 0.432 24 Q N 0.046 119.794 119.800 -0.087 0.000 2.077 24 Q HA -0.288 4.051 4.340 -0.002 0.000 0.206 24 Q C 2.211 178.173 176.000 -0.063 0.000 0.989 24 Q CA 2.461 58.222 55.803 -0.070 0.000 0.853 24 Q CB -0.628 28.092 28.738 -0.031 0.000 0.907 24 Q HN 0.675 nan 8.270 nan 0.000 0.418 25 N N -0.532 118.146 118.700 -0.036 0.000 2.084 25 N HA -0.184 4.554 4.740 -0.002 0.000 0.190 25 N C 1.506 176.998 175.510 -0.030 0.000 1.030 25 N CA 1.526 54.563 53.050 -0.021 0.000 0.849 25 N CB -0.006 38.486 38.487 0.008 0.000 1.012 25 N HN 0.410 nan 8.380 nan 0.000 0.423 26 E N 0.306 120.506 120.200 -0.000 0.000 2.077 26 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 26 E C 2.064 178.710 176.600 0.076 0.000 0.989 26 E CA 0.810 57.266 56.400 0.093 0.000 0.800 26 E CB 0.091 29.899 29.700 0.180 0.000 0.746 26 E HN 0.394 nan 8.360 nan 0.000 0.452 27 I N 1.196 121.675 120.570 -0.152 0.000 2.233 27 I HA -0.183 3.985 4.170 -0.002 0.000 0.243 27 I C 2.162 178.180 176.117 -0.166 0.000 1.093 27 I CA 1.300 62.396 61.300 -0.341 0.000 1.380 27 I CB -1.060 36.703 38.000 -0.395 0.000 1.067 27 I HN 0.146 nan 8.210 nan 0.000 0.413 28 E N 0.495 120.598 120.200 -0.162 0.000 2.049 28 E HA -0.255 4.093 4.350 -0.002 0.000 0.198 28 E C 2.222 178.341 176.600 -0.801 0.000 1.007 28 E CA 1.220 57.392 56.400 -0.380 0.000 0.809 28 E CB -0.036 29.475 29.700 -0.315 0.000 0.749 28 E HN 0.438 nan 8.360 nan 0.000 0.450 29 Q N -0.066 119.484 119.800 -0.416 0.000 2.084 29 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 29 Q C 2.061 178.022 176.000 -0.066 0.000 0.978 29 Q CA 1.106 56.785 55.803 -0.207 0.000 0.844 29 Q CB -0.546 28.196 28.738 0.007 0.000 0.898 29 Q HN 0.317 nan 8.270 nan 0.000 0.426 30 F N 0.465 120.323 119.950 -0.152 0.000 2.120 30 F HA -0.297 4.229 4.527 -0.002 0.000 0.300 30 F C 1.829 177.547 175.800 -0.138 0.000 1.095 30 F CA 1.441 59.367 58.000 -0.125 0.000 1.249 30 F CB -0.348 38.546 39.000 -0.177 0.000 0.995 30 F HN 0.027 nan 8.300 nan 0.000 0.480 31 Y N -1.074 119.185 120.300 -0.069 0.000 2.293 31 Y HA -0.201 4.347 4.550 -0.002 0.000 0.291 31 Y C 2.220 178.155 175.900 0.058 0.000 1.137 31 Y CA 1.320 59.383 58.100 -0.063 0.000 1.202 31 Y CB -1.086 37.389 38.460 0.024 0.000 0.990 31 Y HN 0.117 nan 8.280 nan 0.000 0.537 32 Y N -0.463 119.907 120.300 0.117 0.000 2.263 32 Y HA -0.098 4.451 4.550 -0.002 0.000 0.292 32 Y C 2.317 178.210 175.900 -0.012 0.000 1.130 32 Y CA 0.516 58.651 58.100 0.059 0.000 1.179 32 Y CB -0.934 37.564 38.460 0.063 0.000 0.998 32 Y HN 0.043 nan 8.280 nan 0.000 0.532 33 R N 0.041 120.588 120.500 0.078 0.000 2.090 33 R HA -0.119 4.220 4.340 -0.002 0.000 0.228 33 R C 2.201 178.437 176.300 -0.108 0.000 1.110 33 R CA 1.164 57.245 56.100 -0.032 0.000 0.973 33 R CB -0.240 30.018 30.300 -0.070 0.000 0.869 33 R HN 0.353 nan 8.270 nan 0.000 0.440 34 E N 0.834 120.900 120.200 -0.223 0.000 2.072 34 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 34 E C 1.904 178.464 176.600 -0.067 0.000 0.985 34 E CA 1.117 57.416 56.400 -0.169 0.000 0.801 34 E CB 0.035 29.569 29.700 -0.278 0.000 0.750 34 E HN 0.335 nan 8.360 nan 0.000 0.452 35 A N 1.116 123.917 122.820 -0.031 0.000 1.902 35 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 35 A C 2.145 179.699 177.584 -0.049 0.000 1.181 35 A CA 1.251 53.246 52.037 -0.069 0.000 0.623 35 A CB -0.466 18.594 19.000 0.100 0.000 0.818 35 A HN 0.219 nan 8.150 nan 0.000 0.443 36 Q N -0.307 119.498 119.800 0.009 0.000 2.084 36 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 36 Q C 2.184 178.189 176.000 0.009 0.000 0.978 36 Q CA 1.411 57.235 55.803 0.035 0.000 0.844 36 Q CB -0.444 28.287 28.738 -0.012 0.000 0.898 36 Q HN 0.745 nan 8.270 nan 0.000 0.426 37 L N -0.052 121.144 121.223 -0.045 0.000 2.083 37 L HA -0.192 4.146 4.340 -0.002 0.000 0.209 37 L C 2.401 179.159 176.870 -0.187 0.000 1.083 37 L CA 0.854 55.653 54.840 -0.067 0.000 0.752 37 L CB -0.411 41.652 42.059 0.007 0.000 0.899 37 L HN 0.178 nan 8.230 nan 0.000 0.433 38 L N -0.834 120.230 121.223 -0.264 0.000 2.095 38 L HA -0.135 4.203 4.340 -0.002 0.000 0.204 38 L C 2.057 178.778 176.870 -0.248 0.000 1.080 38 L CA 0.766 55.355 54.840 -0.419 0.000 0.759 38 L CB -0.482 41.174 42.059 -0.673 0.000 0.914 38 L HN 0.228 nan 8.230 nan 0.000 0.439 39 D N -1.072 119.265 120.400 -0.105 0.000 2.264 39 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 39 D C 1.429 177.610 176.300 -0.199 0.000 0.966 39 D CA 1.194 55.169 54.000 -0.041 0.000 0.864 39 D CB 0.002 40.839 40.800 0.061 0.000 0.933 39 D HN 0.430 nan 8.370 nan 0.000 0.499 40 H N -0.195 118.787 119.070 -0.146 0.000 2.512 40 H HA 0.296 4.850 4.556 -0.002 0.000 0.276 40 H C 0.115 175.304 175.328 -0.231 0.000 1.126 40 H CA -0.154 55.810 56.048 -0.140 0.000 1.060 40 H CB 0.677 30.381 29.762 -0.097 0.000 1.646 40 H HN 0.016 nan 8.280 nan 0.000 0.571 41 R N -0.139 120.146 120.500 -0.358 0.000 3.770 41 R HA -0.147 4.192 4.340 -0.002 0.000 0.305 41 R C 0.267 176.146 176.300 -0.701 0.000 1.184 41 R CA 0.525 56.162 56.100 -0.772 0.000 0.823 41 R CB -1.940 28.170 30.300 -0.316 0.000 1.285 41 R HN 0.255 nan 8.270 nan 0.000 0.499 42 A N 0.464 123.017 122.820 -0.445 0.000 3.091 42 A HA 0.289 4.607 4.320 -0.002 0.000 0.264 42 A C 0.833 178.329 177.584 -0.147 0.000 1.673 42 A CA -0.349 51.564 52.037 -0.206 0.000 1.362 42 A CB -0.497 18.452 19.000 -0.085 0.000 1.137 42 A HN 0.422 nan 8.150 nan 0.000 0.617 43 Y N -0.219 120.082 120.300 0.001 0.000 2.242 43 Y HA -0.192 4.357 4.550 -0.002 0.000 0.291 43 Y C 2.354 178.322 175.900 0.113 0.000 1.137 43 Y CA 1.825 59.917 58.100 -0.013 0.000 1.181 43 Y CB 0.048 38.446 38.460 -0.104 0.000 0.989 43 Y HN 0.608 nan 8.280 nan 0.000 0.527 44 E N 0.083 120.417 120.200 0.223 0.000 2.107 44 E HA -0.112 4.236 4.350 -0.002 0.000 0.191 44 E C 2.317 179.047 176.600 0.217 0.000 0.982 44 E CA 0.831 57.355 56.400 0.207 0.000 0.809 44 E CB -0.142 29.636 29.700 0.129 0.000 0.756 44 E HN 0.395 nan 8.360 nan 0.000 0.459 45 A N 0.236 123.147 122.820 0.153 0.000 1.902 45 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 45 A C 1.912 179.573 177.584 0.128 0.000 1.181 45 A CA 1.376 53.479 52.037 0.109 0.000 0.623 45 A CB -1.113 17.924 19.000 0.063 0.000 0.818 45 A HN 0.625 nan 8.150 nan 0.000 0.443 46 W N -0.335 120.954 121.300 -0.018 0.000 2.358 46 W HA -0.214 4.445 4.660 -0.002 0.000 0.303 46 W C 1.768 178.290 176.519 0.006 0.000 1.208 46 W CA 1.909 59.227 57.345 -0.045 0.000 1.274 46 W CB -0.457 28.943 29.460 -0.099 0.000 1.138 46 W HN 0.356 nan 8.180 nan 0.000 0.515 47 F N 1.322 121.294 119.950 0.036 0.000 2.216 47 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 47 F C 2.161 177.877 175.800 -0.139 0.000 1.085 47 F CA 1.972 59.889 58.000 -0.138 0.000 1.326 47 F CB -0.870 38.133 39.000 0.006 0.000 1.027 47 F HN -0.077 nan 8.300 nan 0.000 0.497 48 A N 0.095 122.834 122.820 -0.136 0.000 2.121 48 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 48 A C 2.116 179.571 177.584 -0.214 0.000 1.154 48 A CA 1.272 53.209 52.037 -0.167 0.000 0.679 48 A CB -1.054 17.931 19.000 -0.025 0.000 0.795 48 A HN 0.489 nan 8.150 nan 0.000 0.458 49 L N -0.611 120.450 121.223 -0.271 0.000 2.395 49 L HA 0.079 4.418 4.340 -0.002 0.000 0.218 49 L C 0.175 176.894 176.870 -0.253 0.000 1.130 49 L CA 0.056 54.766 54.840 -0.216 0.000 0.826 49 L CB -0.310 41.614 42.059 -0.226 0.000 0.941 49 L HN 0.261 nan 8.230 nan 0.000 0.451 50 L N 0.654 121.640 121.223 -0.395 0.000 2.278 50 L HA 0.155 4.494 4.340 -0.002 0.000 0.287 50 L C 0.064 176.827 176.870 -0.179 0.000 1.072 50 L CA -0.452 54.210 54.840 -0.297 0.000 0.819 50 L CB 0.339 42.161 42.059 -0.394 0.000 1.176 50 L HN 0.027 nan 8.230 nan 0.000 0.435 51 D N 2.893 123.223 120.400 -0.117 0.000 2.362 51 D HA -0.001 4.638 4.640 -0.002 0.000 0.238 51 D C 0.978 177.155 176.300 -0.206 0.000 1.212 51 D CA -0.015 53.898 54.000 -0.145 0.000 0.902 51 D CB 1.157 41.907 40.800 -0.084 0.000 1.180 51 D HN 0.449 nan 8.370 nan 0.000 0.445 52 K N 0.360 120.569 120.400 -0.318 0.000 2.211 52 K HA -0.117 4.201 4.320 -0.002 0.000 0.203 52 K C 0.852 177.389 176.600 -0.104 0.000 1.050 52 K CA 0.907 56.961 56.287 -0.389 0.000 0.945 52 K CB 0.055 32.372 32.500 -0.304 0.000 0.732 52 K HN 0.466 nan 8.250 nan 0.000 0.451 53 D N 0.896 121.269 120.400 -0.045 0.000 2.460 53 D HA -0.006 4.633 4.640 -0.002 0.000 0.229 53 D C 0.241 176.593 176.300 0.087 0.000 1.170 53 D CA -0.389 53.626 54.000 0.025 0.000 0.827 53 D CB -0.551 40.251 40.800 0.003 0.000 0.973 53 D HN -0.007 nan 8.370 nan 0.000 0.496 54 I N 1.545 122.188 120.570 0.121 0.000 2.618 54 I HA 0.009 4.177 4.170 -0.002 0.000 0.284 54 I C -0.299 175.978 176.117 0.267 0.000 1.146 54 I CA 0.079 61.486 61.300 0.178 0.000 1.425 54 I CB 0.285 38.391 38.000 0.176 0.000 1.383 54 I HN 0.094 nan 8.210 nan 0.000 0.562 55 H N 7.711 126.881 119.070 0.166 0.000 2.638 55 H HA 0.188 4.743 4.556 -0.002 0.000 0.303 55 H C -1.755 173.743 175.328 0.284 0.000 1.034 55 H CA -0.687 55.478 56.048 0.195 0.000 1.225 55 H CB 0.685 30.512 29.762 0.108 0.000 1.394 55 H HN 0.676 nan 8.280 nan 0.000 0.477 56 Y N 6.634 126.899 120.300 -0.059 0.000 2.353 56 Y HA 0.259 4.807 4.550 -0.002 0.000 0.340 56 Y C -1.689 174.243 175.900 0.054 0.000 0.972 56 Y CA -0.761 57.370 58.100 0.052 0.000 1.157 56 Y CB 0.350 38.883 38.460 0.123 0.000 1.157 56 Y HN 0.500 nan 8.280 nan 0.000 0.495 57 F N 8.070 127.842 119.950 -0.298 0.000 2.557 57 F HA 0.541 5.066 4.527 -0.002 0.000 0.316 57 F C -1.457 174.284 175.800 -0.099 0.000 1.141 57 F CA -1.451 56.468 58.000 -0.134 0.000 0.922 57 F CB 1.609 40.587 39.000 -0.037 0.000 1.194 57 F HN 0.479 nan 8.300 nan 0.000 0.443 58 M N 10.030 129.352 119.600 -0.463 0.000 2.007 58 M HA 0.405 4.884 4.480 -0.002 0.000 0.285 58 M C -2.928 173.002 176.300 -0.617 0.000 0.893 58 M CA -1.850 53.181 55.300 -0.448 0.000 0.925 58 M CB 1.573 34.176 32.600 0.005 0.000 1.568 58 M HN 0.262 nan 8.290 nan 0.000 0.414 59 P HA 0.182 nan 4.420 nan 0.000 0.274 59 P C -0.877 176.311 177.300 -0.187 0.000 1.246 59 P CA -0.269 62.533 63.100 -0.495 0.000 0.795 59 P CB 0.771 32.359 31.700 -0.187 0.000 1.006 60 L N 1.070 122.184 121.223 -0.182 0.000 2.397 60 L HA 0.357 4.695 4.340 -0.002 0.000 0.271 60 L C 1.258 178.163 176.870 0.058 0.000 1.148 60 L CA -0.106 54.649 54.840 -0.141 0.000 0.825 60 L CB 0.002 41.968 42.059 -0.156 0.000 1.117 60 L HN 0.382 nan 8.230 nan 0.000 0.456 61 R N 1.134 121.656 120.500 0.037 0.000 2.437 61 R HA 0.484 4.822 4.340 -0.002 0.000 0.310 61 R C -0.759 175.482 176.300 -0.098 0.000 0.955 61 R CA -0.394 55.625 56.100 -0.135 0.000 0.851 61 R CB 1.711 31.913 30.300 -0.164 0.000 1.161 61 R HN 0.813 nan 8.270 nan 0.000 0.446 62 T N 0.232 114.705 114.554 -0.135 0.000 2.912 62 T HA 0.393 4.742 4.350 -0.002 0.000 0.288 62 T C -0.264 174.393 174.700 -0.072 0.000 1.030 62 T CA -1.065 60.994 62.100 -0.068 0.000 1.020 62 T CB 1.381 70.229 68.868 -0.034 0.000 1.056 62 T HN 0.434 nan 8.240 nan 0.000 0.480 63 N N 2.888 121.563 118.700 -0.041 0.000 2.401 63 N HA 0.240 4.979 4.740 -0.002 0.000 0.255 63 N C -0.357 175.140 175.510 -0.021 0.000 1.110 63 N CA -0.384 52.647 53.050 -0.031 0.000 0.949 63 N CB 0.610 39.085 38.487 -0.020 0.000 1.110 63 N HN 0.403 nan 8.380 nan 0.000 0.490 64 R N 1.614 122.102 120.500 -0.020 0.000 2.740 64 R HA 0.451 4.789 4.340 -0.002 0.000 0.282 64 R C 0.376 176.675 176.300 -0.002 0.000 0.969 64 R CA -0.875 55.221 56.100 -0.007 0.000 0.918 64 R CB 1.254 31.553 30.300 -0.002 0.000 1.175 64 R HN 0.363 nan 8.270 nan 0.000 0.464 65 M N 2.224 121.825 119.600 0.002 0.000 2.252 65 M HA 0.084 4.562 4.480 -0.002 0.000 0.333 65 M C 1.918 178.223 176.300 0.009 0.000 1.111 65 M CA 0.181 55.484 55.300 0.005 0.000 1.140 65 M CB -0.120 32.482 32.600 0.004 0.000 1.538 65 M HN 0.583 nan 8.290 nan 0.000 0.448 66 I N 1.317 121.894 120.570 0.011 0.000 2.185 66 I HA -0.323 3.846 4.170 -0.002 0.000 0.246 66 I C 2.060 178.188 176.117 0.018 0.000 1.088 66 I CA 1.304 62.614 61.300 0.017 0.000 1.347 66 I CB -0.405 37.606 38.000 0.017 0.000 1.041 66 I HN 0.606 nan 8.210 nan 0.000 0.415 67 R N 0.982 121.490 120.500 0.013 0.000 2.316 67 R HA -0.022 4.316 4.340 -0.002 0.000 0.202 67 R C 0.661 176.968 176.300 0.011 0.000 1.029 67 R CA 0.719 56.826 56.100 0.012 0.000 1.018 67 R CB -0.528 29.777 30.300 0.008 0.000 0.888 67 R HN 0.537 nan 8.270 nan 0.000 0.471 68 E N -1.216 118.992 120.200 0.013 0.000 2.887 68 E HA 0.150 4.499 4.350 -0.002 0.000 0.206 68 E C 1.004 177.618 176.600 0.023 0.000 0.983 68 E CA -0.115 56.293 56.400 0.014 0.000 1.141 68 E CB 0.969 30.675 29.700 0.009 0.000 1.061 68 E HN 0.215 nan 8.360 nan 0.000 0.468 69 G N 1.924 110.743 108.800 0.031 0.000 2.509 69 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 69 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 69 G C 1.447 176.394 174.900 0.079 0.000 1.124 69 G CA 0.478 45.606 45.100 0.047 0.000 0.776 69 G HN 0.252 nan 8.290 nan 0.000 0.547 70 E N 0.913 121.155 120.200 0.070 0.000 2.418 70 E HA -0.046 4.303 4.350 -0.002 0.000 0.197 70 E C 1.694 178.355 176.600 0.102 0.000 1.026 70 E CA 0.337 56.791 56.400 0.090 0.000 0.862 70 E CB -0.399 29.317 29.700 0.026 0.000 0.799 70 E HN 0.485 nan 8.360 nan 0.000 0.518 71 L N 0.888 122.155 121.223 0.074 0.000 2.685 71 L HA 0.240 4.578 4.340 -0.002 0.000 0.233 71 L C 2.210 179.125 176.870 0.074 0.000 1.173 71 L CA -0.050 54.834 54.840 0.074 0.000 0.961 71 L CB -0.077 42.004 42.059 0.037 0.000 1.217 71 L HN 0.042 nan 8.230 nan 0.000 0.478 72 E N 0.595 120.840 120.200 0.075 0.000 2.072 72 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 72 E C -0.127 176.393 176.600 -0.133 0.000 0.985 72 E CA 1.041 57.408 56.400 -0.056 0.000 0.801 72 E CB 0.245 29.882 29.700 -0.106 0.000 0.750 72 E HN 0.344 nan 8.360 nan 0.000 0.452 73 Y N 0.506 120.931 120.300 0.208 0.000 2.420 73 Y HA 0.202 4.751 4.550 -0.002 0.000 0.334 73 Y C 0.319 176.363 175.900 0.239 0.000 1.094 73 Y CA -0.926 57.319 58.100 0.241 0.000 1.126 73 Y CB 1.706 40.405 38.460 0.399 0.000 1.217 73 Y HN -0.058 nan 8.280 nan 0.000 0.462 74 S N 0.746 116.671 115.700 0.376 0.000 2.592 74 S HA 0.561 5.029 4.470 -0.002 0.000 0.271 74 S C 0.503 175.338 174.600 0.391 0.000 1.326 74 S CA -0.479 57.895 58.200 0.290 0.000 1.024 74 S CB 0.972 64.284 63.200 0.186 0.000 0.921 74 S HN 0.919 nan 8.310 nan 0.000 0.527 75 G N 0.735 109.720 108.800 0.307 0.000 2.588 75 G HA2 0.321 4.280 3.960 -0.002 0.000 0.278 75 G HA3 0.321 4.280 3.960 -0.002 0.000 0.278 75 G C 0.107 175.174 174.900 0.277 0.000 1.307 75 G CA -0.210 45.072 45.100 0.304 0.000 1.016 75 G HN 0.847 nan 8.290 nan 0.000 0.503 76 D N -1.633 118.863 120.400 0.160 0.000 2.323 76 D HA -0.043 4.596 4.640 -0.002 0.000 0.209 76 D C 1.703 178.050 176.300 0.079 0.000 0.973 76 D CA 0.548 54.578 54.000 0.049 0.000 0.874 76 D CB 0.210 40.962 40.800 -0.080 0.000 0.930 76 D HN 0.274 nan 8.370 nan 0.000 0.521 77 Q N 0.245 120.098 119.800 0.089 0.000 2.360 77 Q HA 0.110 4.448 4.340 -0.002 0.000 0.202 77 Q C -0.199 175.854 176.000 0.089 0.000 0.915 77 Q CA 0.448 56.296 55.803 0.074 0.000 0.943 77 Q CB 0.437 29.207 28.738 0.053 0.000 1.064 77 Q HN 0.441 nan 8.270 nan 0.000 0.511 78 D N -0.010 120.463 120.400 0.121 0.000 2.487 78 D HA 0.328 4.967 4.640 -0.002 0.000 0.262 78 D C 0.459 176.832 176.300 0.123 0.000 1.130 78 D CA -0.671 53.397 54.000 0.113 0.000 1.038 78 D CB 1.153 42.028 40.800 0.125 0.000 1.142 78 D HN -0.079 nan 8.370 nan 0.000 0.575 79 L N 0.050 121.321 121.223 0.081 0.000 2.472 79 L HA 0.446 4.785 4.340 -0.002 0.000 0.260 79 L C 0.434 177.320 176.870 0.026 0.000 1.209 79 L CA 0.102 54.971 54.840 0.049 0.000 0.817 79 L CB 0.513 42.575 42.059 0.004 0.000 1.106 79 L HN 0.483 nan 8.230 nan 0.000 0.479 80 A N -0.384 122.414 122.820 -0.038 0.000 2.568 80 A HA 0.437 4.756 4.320 -0.002 0.000 0.291 80 A C -0.017 177.389 177.584 -0.297 0.000 1.159 80 A CA -0.608 51.320 52.037 -0.182 0.000 0.679 80 A CB 0.847 19.864 19.000 0.030 0.000 1.285 80 A HN 0.777 nan 8.150 nan 0.000 0.428 81 H N -0.911 118.057 119.070 -0.170 0.000 2.465 81 H HA 0.275 4.830 4.556 -0.002 0.000 0.289 81 H C -0.689 174.251 175.328 -0.646 0.000 1.022 81 H CA 1.166 56.984 56.048 -0.383 0.000 1.340 81 H CB 0.144 29.673 29.762 -0.388 0.000 1.437 81 H HN 0.433 nan 8.280 nan 0.000 0.539 82 F N 0.441 120.441 119.950 0.084 0.000 2.574 82 F HA 0.283 4.809 4.527 -0.002 0.000 0.313 82 F C -0.563 175.362 175.800 0.208 0.000 1.130 82 F CA -0.953 57.146 58.000 0.165 0.000 0.936 82 F CB 2.649 41.806 39.000 0.261 0.000 1.219 82 F HN -0.211 nan 8.300 nan 0.000 0.445 83 D N 3.140 123.796 120.400 0.427 0.000 2.381 83 D HA 0.183 4.822 4.640 -0.002 0.000 0.245 83 D C -1.194 175.264 176.300 0.263 0.000 1.297 83 D CA -0.165 54.054 54.000 0.366 0.000 0.931 83 D CB 0.899 41.921 40.800 0.371 0.000 1.334 83 D HN 0.430 nan 8.370 nan 0.000 0.535 84 E N 1.093 121.425 120.200 0.221 0.000 2.238 84 E HA 0.419 4.768 4.350 -0.002 0.000 0.267 84 E C 0.394 177.127 176.600 0.221 0.000 0.887 84 E CA -0.649 55.903 56.400 0.254 0.000 0.769 84 E CB 2.006 31.903 29.700 0.328 0.000 1.187 84 E HN 0.409 nan 8.360 nan 0.000 0.416 85 T N -2.252 112.442 114.554 0.233 0.000 2.893 85 T HA 0.204 4.553 4.350 -0.002 0.000 0.279 85 T C 1.132 175.989 174.700 0.260 0.000 0.991 85 T CA -0.530 61.719 62.100 0.248 0.000 0.950 85 T CB 1.120 70.121 68.868 0.222 0.000 1.223 85 T HN 0.531 nan 8.240 nan 0.000 0.585 86 H N -0.075 119.099 119.070 0.173 0.000 2.353 86 H HA -0.071 4.484 4.556 -0.002 0.000 0.300 86 H C 2.022 177.521 175.328 0.285 0.000 1.090 86 H CA 2.262 58.434 56.048 0.208 0.000 1.327 86 H CB 0.086 29.911 29.762 0.105 0.000 1.383 86 H HN 0.882 nan 8.280 nan 0.000 0.508 87 E N -0.232 120.128 120.200 0.268 0.000 2.085 87 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 87 E C 2.131 178.840 176.600 0.182 0.000 0.994 87 E CA 2.092 58.608 56.400 0.194 0.000 0.801 87 E CB 0.127 29.917 29.700 0.151 0.000 0.743 87 E HN 0.622 nan 8.360 nan 0.000 0.453 88 T N -1.355 113.303 114.554 0.173 0.000 2.896 88 T HA -0.052 4.297 4.350 -0.002 0.000 0.263 88 T C 1.871 176.650 174.700 0.132 0.000 1.050 88 T CA 0.565 62.756 62.100 0.153 0.000 1.140 88 T CB -0.024 68.944 68.868 0.167 0.000 0.877 88 T HN 0.016 nan 8.240 nan 0.000 0.457 89 M N 0.412 120.099 119.600 0.144 0.000 2.296 89 M HA 0.094 4.573 4.480 -0.002 0.000 0.265 89 M C 2.050 178.284 176.300 -0.110 0.000 1.064 89 M CA 1.000 56.361 55.300 0.102 0.000 1.109 89 M CB -1.161 31.549 32.600 0.185 0.000 1.396 89 M HN 0.431 nan 8.290 nan 0.000 0.430 90 Y N 0.778 120.898 120.300 -0.299 0.000 2.200 90 Y HA -0.061 4.488 4.550 -0.002 0.000 0.290 90 Y C 2.278 177.954 175.900 -0.372 0.000 1.137 90 Y CA 1.894 59.604 58.100 -0.650 0.000 1.163 90 Y CB -0.658 37.601 38.460 -0.334 0.000 0.988 90 Y HN 0.228 nan 8.280 nan 0.000 0.518 91 G N 0.120 108.851 108.800 -0.114 0.000 2.432 91 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.219 91 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.219 91 G C 1.737 176.540 174.900 -0.161 0.000 1.135 91 G CA 0.646 45.669 45.100 -0.128 0.000 0.767 91 G HN 0.349 nan 8.290 nan 0.000 0.550 92 R N -0.300 120.143 120.500 -0.095 0.000 2.092 92 R HA 0.056 4.395 4.340 -0.002 0.000 0.231 92 R C 2.399 178.658 176.300 -0.069 0.000 1.119 92 R CA 0.718 56.824 56.100 0.010 0.000 0.970 92 R CB -0.257 30.180 30.300 0.228 0.000 0.864 92 R HN 0.273 nan 8.270 nan 0.000 0.440 93 I N 0.534 120.925 120.570 -0.298 0.000 2.315 93 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 93 I C 2.335 178.197 176.117 -0.424 0.000 1.117 93 I CA 1.248 62.293 61.300 -0.425 0.000 1.404 93 I CB -0.707 36.884 38.000 -0.681 0.000 1.071 93 I HN 0.111 nan 8.210 nan 0.000 0.419 94 R N 1.177 121.368 120.500 -0.514 0.000 2.115 94 R HA -0.174 4.165 4.340 -0.002 0.000 0.226 94 R C 2.286 178.421 176.300 -0.275 0.000 1.100 94 R CA 1.277 57.119 56.100 -0.430 0.000 0.980 94 R CB -0.014 29.990 30.300 -0.493 0.000 0.875 94 R HN 0.278 nan 8.270 nan 0.000 0.445 95 K N -0.553 119.704 120.400 -0.237 0.000 2.076 95 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 95 K C 1.714 178.180 176.600 -0.224 0.000 1.051 95 K CA 1.052 57.219 56.287 -0.201 0.000 0.949 95 K CB -0.040 32.368 32.500 -0.153 0.000 0.726 95 K HN 0.084 nan 8.250 nan 0.000 0.443 96 V N 1.692 121.455 119.914 -0.252 0.000 2.809 96 V HA -0.131 3.987 4.120 -0.002 0.000 0.256 96 V C 1.785 177.695 176.094 -0.307 0.000 1.080 96 V CA 2.225 64.320 62.300 -0.342 0.000 1.102 96 V CB -0.257 31.250 31.823 -0.527 0.000 0.705 96 V HN 0.757 nan 8.190 nan 0.000 0.475 97 T N -3.481 110.934 114.554 -0.230 0.000 3.037 97 T HA 0.117 4.466 4.350 -0.002 0.000 0.251 97 T C 1.163 175.791 174.700 -0.120 0.000 1.079 97 T CA 0.703 62.732 62.100 -0.117 0.000 1.067 97 T CB -0.007 68.809 68.868 -0.087 0.000 0.948 97 T HN 0.333 nan 8.240 nan 0.000 0.496 98 S N 1.047 116.644 115.700 -0.172 0.000 2.576 98 S HA 0.111 4.580 4.470 -0.002 0.000 0.276 98 S C 0.845 175.317 174.600 -0.212 0.000 1.339 98 S CA -0.557 57.532 58.200 -0.186 0.000 1.039 98 S CB 0.349 63.417 63.200 -0.221 0.000 0.902 98 S HN 0.253 nan 8.310 nan 0.000 0.516 99 D N 2.002 122.282 120.400 -0.200 0.000 2.269 99 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 99 D C 1.704 177.724 176.300 -0.468 0.000 0.963 99 D CA 1.195 55.067 54.000 -0.213 0.000 0.864 99 D CB -0.054 40.676 40.800 -0.117 0.000 0.936 99 D HN 0.483 nan 8.370 nan 0.000 0.505 100 V N -2.082 117.470 119.914 -0.603 0.000 3.649 100 V HA 0.330 4.449 4.120 -0.002 0.000 0.275 100 V C 1.288 176.545 176.094 -1.395 0.000 1.281 100 V CA 0.136 61.747 62.300 -1.148 0.000 1.143 100 V CB -0.220 31.251 31.823 -0.587 0.000 0.892 100 V HN -0.025 nan 8.190 nan 0.000 0.441 101 G N 0.188 108.523 108.800 -0.775 0.000 2.605 101 G HA2 0.193 4.152 3.960 -0.002 0.000 0.301 101 G HA3 0.193 4.152 3.960 -0.002 0.000 0.301 101 G C 0.244 174.919 174.900 -0.376 0.000 0.881 101 G CA -0.414 44.380 45.100 -0.509 0.000 1.553 101 G HN 0.649 nan 8.290 nan 0.000 0.483 102 W N 2.031 123.312 121.300 -0.032 0.000 2.465 102 W HA 0.044 4.702 4.660 -0.002 0.000 0.268 102 W C 2.363 178.865 176.519 -0.028 0.000 1.242 102 W CA 0.314 57.644 57.345 -0.025 0.000 1.248 102 W CB 0.197 29.645 29.460 -0.020 0.000 1.118 102 W HN 0.578 nan 8.180 nan 0.000 0.587 103 A N 0.319 123.214 122.820 0.126 0.000 2.019 103 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 103 A C 1.383 178.981 177.584 0.023 0.000 1.164 103 A CA 1.331 53.401 52.037 0.057 0.000 0.644 103 A CB -0.204 18.798 19.000 0.003 0.000 0.805 103 A HN 0.140 nan 8.150 nan 0.000 0.449 104 E N -0.398 119.801 120.200 -0.002 0.000 3.575 104 E HA 0.173 4.522 4.350 -0.002 0.000 0.201 104 E C -1.216 175.392 176.600 0.013 0.000 0.999 104 E CA -0.144 56.251 56.400 -0.009 0.000 1.315 104 E CB 0.048 29.707 29.700 -0.068 0.000 1.146 104 E HN 0.394 nan 8.360 nan 0.000 0.453 105 N N 1.568 120.308 118.700 0.067 0.000 2.793 105 N HA 0.212 4.950 4.740 -0.002 0.000 0.251 105 N C -2.969 172.650 175.510 0.182 0.000 1.308 105 N CA -1.244 51.866 53.050 0.101 0.000 0.781 105 N CB 1.243 39.761 38.487 0.052 0.000 1.439 105 N HN -0.176 nan 8.380 nan 0.000 0.562 106 P HA 0.254 nan 4.420 nan 0.000 0.268 106 P C -2.550 174.788 177.300 0.062 0.000 1.204 106 P CA -0.673 62.473 63.100 0.076 0.000 0.768 106 P CB 0.192 31.926 31.700 0.058 0.000 0.842 107 P HA 0.086 nan 4.420 nan 0.000 0.274 107 P C -0.426 176.901 177.300 0.045 0.000 1.237 107 P CA -0.116 63.019 63.100 0.057 0.000 0.793 107 P CB 0.697 32.446 31.700 0.081 0.000 0.977 108 S N 1.213 116.939 115.700 0.044 0.000 2.634 108 S HA 0.310 4.779 4.470 -0.002 0.000 0.261 108 S C 0.407 175.023 174.600 0.027 0.000 1.271 108 S CA -0.595 57.624 58.200 0.032 0.000 0.985 108 S CB 0.211 63.425 63.200 0.024 0.000 0.968 108 S HN 0.329 nan 8.310 nan 0.000 0.568 109 R N 1.495 122.011 120.500 0.026 0.000 2.275 109 R HA 0.379 4.718 4.340 -0.002 0.000 0.326 109 R C -0.333 175.999 176.300 0.054 0.000 0.973 109 R CA -0.360 55.754 56.100 0.023 0.000 0.854 109 R CB 1.135 31.453 30.300 0.031 0.000 1.156 109 R HN 0.743 nan 8.270 nan 0.000 0.487 110 T N -0.397 114.176 114.554 0.032 0.000 2.925 110 T HA 0.635 4.984 4.350 -0.002 0.000 0.285 110 T C -0.264 174.472 174.700 0.061 0.000 1.021 110 T CA -1.019 61.105 62.100 0.040 0.000 1.042 110 T CB 2.115 70.990 68.868 0.011 0.000 1.037 110 T HN 0.318 nan 8.240 nan 0.000 0.481 111 R N 0.415 120.943 120.500 0.047 0.000 2.538 111 R HA 0.462 4.801 4.340 -0.002 0.000 0.292 111 R C -1.817 174.469 176.300 -0.023 0.000 1.008 111 R CA -0.678 55.463 56.100 0.069 0.000 0.896 111 R CB 0.732 31.067 30.300 0.058 0.000 1.187 111 R HN 0.896 nan 8.270 nan 0.000 0.440 112 H N 4.044 123.136 119.070 0.037 0.000 2.572 112 H HA 0.305 4.859 4.556 -0.002 0.000 0.248 112 H C -0.717 174.663 175.328 0.087 0.000 1.397 112 H CA -0.561 55.519 56.048 0.053 0.000 1.319 112 H CB 0.670 30.428 29.762 -0.006 0.000 1.452 112 H HN 0.247 nan 8.280 nan 0.000 0.535 113 L N 4.042 125.369 121.223 0.173 0.000 2.454 113 L HA 0.170 4.509 4.340 -0.002 0.000 0.284 113 L C -0.649 176.325 176.870 0.174 0.000 1.139 113 L CA -0.101 54.815 54.840 0.127 0.000 0.911 113 L CB -0.257 41.849 42.059 0.078 0.000 1.262 113 L HN 0.279 nan 8.230 nan 0.000 0.453 114 V N 4.455 124.481 119.914 0.186 0.000 2.498 114 V HA 0.633 4.752 4.120 -0.002 0.000 0.279 114 V C 0.414 176.622 176.094 0.190 0.000 1.048 114 V CA -0.060 62.366 62.300 0.209 0.000 0.967 114 V CB 1.143 33.115 31.823 0.249 0.000 0.988 114 V HN 0.858 nan 8.190 nan 0.000 0.473 115 S N 2.705 118.481 115.700 0.128 0.000 2.790 115 S HA 0.488 4.957 4.470 -0.002 0.000 0.292 115 S C -0.340 174.287 174.600 0.045 0.000 1.197 115 S CA -0.426 57.835 58.200 0.103 0.000 0.851 115 S CB 1.135 64.378 63.200 0.071 0.000 1.217 115 S HN 0.879 nan 8.310 nan 0.000 0.526 116 N N -0.175 118.543 118.700 0.030 0.000 2.754 116 N HA -0.126 4.612 4.740 -0.002 0.000 0.248 116 N C -0.673 174.825 175.510 -0.020 0.000 1.093 116 N CA 0.921 53.970 53.050 -0.001 0.000 0.699 116 N CB -1.843 36.638 38.487 -0.009 0.000 1.016 116 N HN 0.368 nan 8.380 nan 0.000 0.552 117 V N 0.915 120.826 119.914 -0.005 0.000 2.470 117 V HA 0.248 4.367 4.120 -0.002 0.000 0.276 117 V C 0.964 177.055 176.094 -0.005 0.000 1.040 117 V CA 0.111 62.403 62.300 -0.014 0.000 1.008 117 V CB 0.430 32.271 31.823 0.030 0.000 0.990 117 V HN 0.170 nan 8.190 nan 0.000 0.477 118 I N 5.513 126.074 120.570 -0.015 0.000 2.466 118 I HA 0.484 4.653 4.170 -0.002 0.000 0.289 118 I C -0.523 175.651 176.117 0.095 0.000 1.026 118 I CA -0.665 60.671 61.300 0.060 0.000 1.078 118 I CB 2.105 40.195 38.000 0.150 0.000 1.249 118 I HN 0.281 nan 8.210 nan 0.000 0.429 119 V N 5.839 125.830 119.914 0.129 0.000 2.513 119 V HA 0.514 4.632 4.120 -0.002 0.000 0.299 119 V C -0.174 176.066 176.094 0.243 0.000 1.035 119 V CA -0.749 61.624 62.300 0.122 0.000 0.889 119 V CB 1.876 33.675 31.823 -0.039 0.000 0.988 119 V HN 0.642 nan 8.190 nan 0.000 0.440 120 K N 2.217 122.806 120.400 0.314 0.000 2.422 120 K HA 0.569 4.887 4.320 -0.002 0.000 0.251 120 K C -1.025 175.774 176.600 0.332 0.000 0.933 120 K CA -0.732 55.740 56.287 0.309 0.000 0.798 120 K CB 2.120 34.817 32.500 0.327 0.000 1.238 120 K HN 0.710 nan 8.250 nan 0.000 0.428 121 E N 2.084 122.447 120.200 0.271 0.000 2.105 121 E HA 0.077 4.426 4.350 -0.002 0.000 0.285 121 E C 0.070 176.711 176.600 0.067 0.000 1.055 121 E CA -0.218 56.313 56.400 0.218 0.000 0.843 121 E CB 1.305 31.120 29.700 0.192 0.000 1.067 121 E HN 0.639 nan 8.360 nan 0.000 0.398 122 T N -0.186 114.362 114.554 -0.011 0.000 2.885 122 T HA 0.253 4.602 4.350 -0.002 0.000 0.356 122 T C 1.379 176.047 174.700 -0.054 0.000 1.137 122 T CA -0.051 62.033 62.100 -0.026 0.000 1.014 122 T CB 0.501 69.345 68.868 -0.039 0.000 1.410 122 T HN 0.331 nan 8.240 nan 0.000 0.532 123 A N 0.054 122.844 122.820 -0.050 0.000 2.014 123 A HA 0.218 4.537 4.320 -0.002 0.000 0.218 123 A C 1.420 178.963 177.584 -0.069 0.000 1.163 123 A CA 0.648 52.656 52.037 -0.049 0.000 0.652 123 A CB -0.933 18.044 19.000 -0.037 0.000 0.808 123 A HN 0.814 nan 8.150 nan 0.000 0.449 124 T N 2.287 116.783 114.554 -0.097 0.000 2.767 124 T HA 0.487 4.836 4.350 -0.002 0.000 0.288 124 T C -2.759 171.830 174.700 -0.185 0.000 0.963 124 T CA -1.219 60.811 62.100 -0.116 0.000 1.019 124 T CB 1.436 70.241 68.868 -0.106 0.000 0.923 124 T HN 0.037 nan 8.240 nan 0.000 0.468 125 P HA 0.192 nan 4.420 nan 0.000 0.269 125 P C 0.241 177.391 177.300 -0.251 0.000 1.215 125 P CA 0.158 63.144 63.100 -0.190 0.000 0.780 125 P CB 0.279 31.921 31.700 -0.096 0.000 0.898 126 D N -1.718 118.476 120.400 -0.344 0.000 3.006 126 D HA -0.131 4.508 4.640 -0.002 0.000 0.208 126 D C -0.465 175.564 176.300 -0.451 0.000 1.116 126 D CA 1.574 55.406 54.000 -0.281 0.000 0.998 126 D CB -1.881 38.878 40.800 -0.068 0.000 1.124 126 D HN 0.359 nan 8.370 nan 0.000 0.413 127 T N 0.330 114.477 114.554 -0.679 0.000 2.779 127 T HA 0.655 5.003 4.350 -0.002 0.000 0.280 127 T C -0.048 174.230 174.700 -0.704 0.000 0.987 127 T CA -0.466 61.348 62.100 -0.476 0.000 0.966 127 T CB 1.091 69.824 68.868 -0.225 0.000 0.933 127 T HN -0.081 nan 8.240 nan 0.000 0.442 128 F N 0.937 120.880 119.950 -0.011 0.000 2.577 128 F HA 0.507 5.033 4.527 -0.002 0.000 0.318 128 F C 0.461 176.262 175.800 0.002 0.000 1.065 128 F CA -1.145 56.845 58.000 -0.017 0.000 0.929 128 F CB 1.823 40.774 39.000 -0.082 0.000 1.237 128 F HN 0.421 nan 8.300 nan 0.000 0.468 129 E N 1.925 122.281 120.200 0.261 0.000 2.151 129 E HA 0.647 4.996 4.350 -0.002 0.000 0.275 129 E C -1.749 175.007 176.600 0.260 0.000 0.936 129 E CA -0.532 56.017 56.400 0.248 0.000 0.777 129 E CB 1.679 31.556 29.700 0.295 0.000 1.108 129 E HN 0.470 nan 8.360 nan 0.000 0.401 130 V N 4.033 124.023 119.914 0.126 0.000 2.656 130 V HA 0.353 4.472 4.120 -0.002 0.000 0.307 130 V C -0.502 175.443 176.094 -0.249 0.000 1.051 130 V CA -1.051 61.249 62.300 -0.000 0.000 0.893 130 V CB 1.910 33.794 31.823 0.101 0.000 0.999 130 V HN 0.676 nan 8.190 nan 0.000 0.426 131 N N 2.222 120.594 118.700 -0.547 0.000 2.321 131 N HA 0.777 5.516 4.740 -0.002 0.000 0.299 131 N C -0.832 174.502 175.510 -0.293 0.000 1.048 131 N CA -0.141 52.549 53.050 -0.600 0.000 0.836 131 N CB 2.020 39.791 38.487 -1.193 0.000 1.269 131 N HN 0.943 nan 8.380 nan 0.000 0.486 132 S N 1.373 116.945 115.700 -0.213 0.000 2.550 132 S HA 0.843 5.311 4.470 -0.002 0.000 0.270 132 S C -1.158 173.409 174.600 -0.055 0.000 1.145 132 S CA -0.999 57.102 58.200 -0.164 0.000 0.852 132 S CB 1.011 63.999 63.200 -0.354 0.000 1.119 132 S HN 0.697 nan 8.310 nan 0.000 0.465 133 A N 1.575 124.386 122.820 -0.015 0.000 2.294 133 A HA 0.968 5.286 4.320 -0.002 0.000 0.330 133 A C -0.536 177.122 177.584 0.123 0.000 1.133 133 A CA -0.857 51.185 52.037 0.010 0.000 0.836 133 A CB 0.347 19.326 19.000 -0.036 0.000 1.190 133 A HN 1.738 nan 8.150 nan 0.000 0.492 134 F N -1.157 118.803 119.950 0.017 0.000 2.645 134 F HA 0.815 5.341 4.527 -0.002 0.000 0.310 134 F C -1.355 174.487 175.800 0.071 0.000 1.102 134 F CA -1.307 56.723 58.000 0.050 0.000 0.952 134 F CB 1.244 40.293 39.000 0.082 0.000 1.326 134 F HN 0.352 nan 8.300 nan 0.000 0.456 135 I N 3.203 123.927 120.570 0.257 0.000 2.418 135 I HA 0.381 4.549 4.170 -0.002 0.000 0.287 135 I C -1.329 175.007 176.117 0.365 0.000 1.008 135 I CA -0.735 60.697 61.300 0.218 0.000 1.104 135 I CB 2.033 40.097 38.000 0.107 0.000 1.264 135 I HN 0.652 nan 8.210 nan 0.000 0.438 136 L N 7.295 128.795 121.223 0.461 0.000 2.262 136 L HA 0.387 4.726 4.340 -0.002 0.000 0.288 136 L C -1.236 175.786 176.870 0.254 0.000 1.035 136 L CA -0.592 54.377 54.840 0.215 0.000 0.820 136 L CB 0.808 42.908 42.059 0.068 0.000 1.204 136 L HN 0.516 nan 8.230 nan 0.000 0.424 137 Y N 5.945 126.260 120.300 0.025 0.000 2.367 137 Y HA 0.386 4.935 4.550 -0.002 0.000 0.342 137 Y C -0.316 175.590 175.900 0.011 0.000 0.979 137 Y CA -0.437 57.675 58.100 0.020 0.000 1.161 137 Y CB 0.451 38.908 38.460 -0.005 0.000 1.155 137 Y HN 0.482 nan 8.280 nan 0.000 0.503 138 R N 6.476 126.883 120.500 -0.155 0.000 2.343 138 R HA 0.300 4.638 4.340 -0.002 0.000 0.320 138 R C -1.617 174.565 176.300 -0.197 0.000 0.956 138 R CA -0.322 55.739 56.100 -0.065 0.000 0.836 138 R CB 1.024 31.379 30.300 0.091 0.000 1.151 138 R HN 0.881 nan 8.270 nan 0.000 0.450 139 N N 4.143 122.813 118.700 -0.050 0.000 2.346 139 N HA 0.343 5.081 4.740 -0.002 0.000 0.289 139 N C -1.187 174.327 175.510 0.007 0.000 1.027 139 N CA -0.425 52.608 53.050 -0.029 0.000 0.864 139 N CB 1.866 40.411 38.487 0.096 0.000 1.370 139 N HN 0.721 nan 8.380 nan 0.000 0.481 140 R N 3.071 123.568 120.500 -0.005 0.000 2.817 140 R HA 0.565 4.904 4.340 -0.002 0.000 0.268 140 R C 0.483 176.787 176.300 0.006 0.000 1.027 140 R CA -0.574 55.532 56.100 0.008 0.000 0.928 140 R CB 0.976 31.283 30.300 0.012 0.000 1.228 140 R HN 0.424 nan 8.270 nan 0.000 0.469 141 L N -1.373 119.858 121.223 0.013 0.000 6.519 141 L HA -0.433 3.905 4.340 -0.002 0.000 0.053 141 L C 1.484 178.358 176.870 0.007 0.000 1.992 141 L CA 1.728 56.574 54.840 0.010 0.000 1.661 141 L CB -1.159 40.903 42.059 0.005 0.000 2.744 141 L HN 0.866 nan 8.230 nan 0.000 1.041 142 E N -0.253 119.948 120.200 0.002 0.000 2.045 142 E HA 0.031 4.380 4.350 -0.002 0.000 0.190 142 E C 1.390 177.991 176.600 0.002 0.000 0.968 142 E CA 1.144 57.545 56.400 0.002 0.000 0.813 142 E CB 0.145 29.844 29.700 -0.002 0.000 0.780 142 E HN 0.389 nan 8.360 nan 0.000 0.455 143 R N 0.351 120.848 120.500 -0.005 0.000 2.549 143 R HA 0.143 4.481 4.340 -0.002 0.000 0.399 143 R C -0.101 176.186 176.300 -0.022 0.000 0.964 143 R CA -0.070 56.026 56.100 -0.007 0.000 1.173 143 R CB 0.940 31.236 30.300 -0.008 0.000 1.535 143 R HN 0.102 nan 8.270 nan 0.000 0.551 144 Q N 1.824 121.606 119.800 -0.029 0.000 2.296 144 Q HA 0.255 4.593 4.340 -0.002 0.000 0.262 144 Q C -1.079 174.866 176.000 -0.091 0.000 0.981 144 Q CA 0.201 55.973 55.803 -0.052 0.000 0.905 144 Q CB 1.123 29.837 28.738 -0.039 0.000 1.186 144 Q HN -0.109 nan 8.270 nan 0.000 0.399 145 V N 4.768 124.598 119.914 -0.141 0.000 2.531 145 V HA 0.330 4.449 4.120 -0.002 0.000 0.301 145 V C -1.022 174.890 176.094 -0.303 0.000 1.034 145 V CA -0.796 61.343 62.300 -0.268 0.000 0.865 145 V CB 2.037 33.688 31.823 -0.286 0.000 0.995 145 V HN 0.812 nan 8.190 nan 0.000 0.424 146 D N 5.408 125.583 120.400 -0.375 0.000 2.440 146 D HA 0.447 5.086 4.640 -0.002 0.000 0.252 146 D C -0.457 175.451 176.300 -0.653 0.000 1.180 146 D CA -0.097 53.619 54.000 -0.473 0.000 0.894 146 D CB 2.256 42.867 40.800 -0.315 0.000 1.111 146 D HN 0.355 nan 8.370 nan 0.000 0.544 147 I N 2.251 122.457 120.570 -0.608 0.000 2.325 147 I HA 0.265 4.434 4.170 -0.002 0.000 0.291 147 I C -0.167 175.666 176.117 -0.474 0.000 1.019 147 I CA -0.388 60.671 61.300 -0.403 0.000 1.302 147 I CB 0.296 38.178 38.000 -0.196 0.000 1.401 147 I HN 0.049 nan 8.210 nan 0.000 0.485 148 F N 4.828 124.815 119.950 0.062 0.000 2.492 148 F HA 0.803 5.329 4.527 -0.002 0.000 0.327 148 F C 0.387 176.242 175.800 0.092 0.000 1.079 148 F CA -0.623 57.465 58.000 0.147 0.000 0.967 148 F CB 1.727 40.954 39.000 0.378 0.000 1.169 148 F HN 0.426 nan 8.300 nan 0.000 0.472 149 A N 1.117 124.001 122.820 0.107 0.000 2.539 149 A HA 0.972 5.290 4.320 -0.002 0.000 0.296 149 A C -0.390 176.888 177.584 -0.510 0.000 1.073 149 A CA -0.086 51.781 52.037 -0.285 0.000 0.700 149 A CB 1.713 20.612 19.000 -0.168 0.000 1.296 149 A HN 1.271 nan 8.150 nan 0.000 0.405 150 G N -0.013 108.188 108.800 -0.998 0.000 2.360 150 G HA2 0.530 4.489 3.960 -0.002 0.000 0.276 150 G HA3 0.530 4.489 3.960 -0.002 0.000 0.276 150 G C -1.387 173.186 174.900 -0.544 0.000 1.256 150 G CA 0.070 44.795 45.100 -0.624 0.000 0.890 150 G HN 1.354 nan 8.290 nan 0.000 0.486 151 E N -0.715 119.423 120.200 -0.104 0.000 2.343 151 E HA 0.767 5.116 4.350 -0.002 0.000 0.270 151 E C -1.055 175.641 176.600 0.160 0.000 0.895 151 E CA -1.087 55.343 56.400 0.050 0.000 0.767 151 E CB 2.415 32.095 29.700 -0.033 0.000 1.248 151 E HN 0.521 nan 8.360 nan 0.000 0.440 152 R N 1.542 122.112 120.500 0.117 0.000 2.534 152 R HA 0.468 4.807 4.340 -0.002 0.000 0.301 152 R C -0.610 175.673 176.300 -0.029 0.000 0.961 152 R CA -0.898 55.230 56.100 0.047 0.000 0.871 152 R CB 2.091 32.428 30.300 0.062 0.000 1.170 152 R HN 0.433 nan 8.270 nan 0.000 0.446 153 R N 1.947 122.435 120.500 -0.020 0.000 2.272 153 R HA 0.261 4.600 4.340 -0.002 0.000 0.323 153 R C -1.096 175.249 176.300 0.076 0.000 1.002 153 R CA -0.643 55.458 56.100 0.002 0.000 0.900 153 R CB 1.008 31.337 30.300 0.048 0.000 1.151 153 R HN 0.460 nan 8.270 nan 0.000 0.507 154 D N 1.847 122.304 120.400 0.095 0.000 2.185 154 D HA 0.248 4.887 4.640 -0.002 0.000 0.247 154 D C -0.373 175.999 176.300 0.120 0.000 1.027 154 D CA -0.535 53.547 54.000 0.137 0.000 0.861 154 D CB 2.580 43.506 40.800 0.211 0.000 1.202 154 D HN 0.039 nan 8.370 nan 0.000 0.453 155 V N 2.901 122.879 119.914 0.107 0.000 2.370 155 V HA 0.388 4.506 4.120 -0.002 0.000 0.279 155 V C 0.060 176.179 176.094 0.041 0.000 1.029 155 V CA -0.569 61.779 62.300 0.080 0.000 0.870 155 V CB 0.962 32.829 31.823 0.073 0.000 0.984 155 V HN 0.299 nan 8.190 nan 0.000 0.451 156 L N 6.007 127.240 121.223 0.016 0.000 2.365 156 L HA 0.680 5.019 4.340 -0.002 0.000 0.273 156 L C -0.125 176.773 176.870 0.047 0.000 1.000 156 L CA -0.744 54.070 54.840 -0.043 0.000 0.819 156 L CB 2.228 44.126 42.059 -0.269 0.000 1.284 156 L HN 0.533 nan 8.230 nan 0.000 0.418 157 R N 2.052 122.584 120.500 0.052 0.000 2.589 157 R HA 0.537 4.876 4.340 -0.002 0.000 0.293 157 R C -0.724 175.673 176.300 0.161 0.000 0.963 157 R CA -1.025 55.120 56.100 0.074 0.000 0.905 157 R CB 1.980 32.277 30.300 -0.006 0.000 1.144 157 R HN 0.511 nan 8.270 nan 0.000 0.459 158 R N 1.088 121.682 120.500 0.155 0.000 2.489 158 R HA 0.323 4.661 4.340 -0.002 0.000 0.287 158 R C -0.395 175.833 176.300 -0.120 0.000 1.053 158 R CA 0.113 56.176 56.100 -0.063 0.000 1.036 158 R CB 0.789 31.046 30.300 -0.072 0.000 0.966 158 R HN 0.604 nan 8.270 nan 0.000 0.432 159 A N 1.830 124.531 122.820 -0.198 0.000 2.539 159 A HA 0.197 4.516 4.320 -0.002 0.000 0.296 159 A C -1.224 176.281 177.584 -0.132 0.000 1.073 159 A CA -0.832 51.130 52.037 -0.126 0.000 0.700 159 A CB 1.776 20.728 19.000 -0.080 0.000 1.296 159 A HN 0.602 nan 8.150 nan 0.000 0.405 160 D N 1.337 121.681 120.400 -0.092 0.000 2.470 160 D HA 0.395 5.034 4.640 -0.002 0.000 0.226 160 D C -0.213 176.053 176.300 -0.058 0.000 1.196 160 D CA 0.459 54.413 54.000 -0.077 0.000 0.979 160 D CB -0.453 40.310 40.800 -0.061 0.000 1.059 160 D HN 0.617 nan 8.370 nan 0.000 0.515 161 N N 0.167 118.834 118.700 -0.055 0.000 3.243 161 N HA 0.164 4.902 4.740 -0.002 0.000 0.280 161 N C 0.294 175.793 175.510 -0.019 0.000 1.545 161 N CA -0.848 52.186 53.050 -0.027 0.000 0.854 161 N CB 0.098 38.580 38.487 -0.009 0.000 1.612 161 N HN -0.074 nan 8.380 nan 0.000 0.577 162 N N -0.575 118.123 118.700 -0.003 0.000 2.515 162 N HA 0.012 4.750 4.740 -0.002 0.000 0.191 162 N C 0.016 175.539 175.510 0.021 0.000 1.182 162 N CA 0.485 53.535 53.050 0.000 0.000 0.879 162 N CB -0.111 38.374 38.487 -0.003 0.000 0.984 162 N HN 0.537 nan 8.380 nan 0.000 0.453 163 L N -1.641 119.618 121.223 0.060 0.000 2.653 163 L HA 0.402 4.741 4.340 -0.002 0.000 0.230 163 L C 1.715 178.718 176.870 0.222 0.000 1.055 163 L CA 0.898 55.835 54.840 0.161 0.000 0.880 163 L CB 0.229 42.412 42.059 0.205 0.000 1.195 163 L HN 0.320 nan 8.230 nan 0.000 0.492 164 G N -1.053 107.764 108.800 0.027 0.000 2.307 164 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.210 164 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.210 164 G C 0.192 174.655 174.900 -0.728 0.000 1.005 164 G CA -0.196 44.699 45.100 -0.342 0.000 0.634 164 G HN 0.087 nan 8.290 nan 0.000 0.496 165 F N 1.031 120.898 119.950 -0.138 0.000 2.650 165 F HA 0.764 5.289 4.527 -0.002 0.000 0.320 165 F C 0.493 176.153 175.800 -0.233 0.000 1.091 165 F CA -0.288 57.468 58.000 -0.406 0.000 0.962 165 F CB 2.153 40.517 39.000 -1.059 0.000 1.363 165 F HN 0.366 nan 8.300 nan 0.000 0.482 166 S N 0.315 116.002 115.700 -0.021 0.000 2.634 166 S HA 0.831 5.300 4.470 -0.002 0.000 0.296 166 S C -1.108 173.475 174.600 -0.029 0.000 1.104 166 S CA -0.790 57.409 58.200 -0.001 0.000 0.920 166 S CB 1.600 64.780 63.200 -0.033 0.000 1.111 166 S HN 0.480 nan 8.310 nan 0.000 0.493 167 I N 1.836 122.404 120.570 -0.004 0.000 2.321 167 I HA 0.520 4.688 4.170 -0.002 0.000 0.291 167 I C 0.942 177.068 176.117 0.016 0.000 0.998 167 I CA -0.795 60.517 61.300 0.018 0.000 1.227 167 I CB 1.515 39.547 38.000 0.054 0.000 1.368 167 I HN 0.912 nan 8.210 nan 0.000 0.466 168 A N 5.902 128.744 122.820 0.035 0.000 1.973 168 A HA 0.270 4.589 4.320 -0.002 0.000 0.210 168 A C 0.866 178.508 177.584 0.097 0.000 1.200 168 A CA 0.716 52.780 52.037 0.046 0.000 0.707 168 A CB 0.375 19.390 19.000 0.026 0.000 0.862 168 A HN 0.665 nan 8.150 nan 0.000 0.461 169 K N -0.770 119.700 120.400 0.116 0.000 2.498 169 K HA 0.550 4.868 4.320 -0.002 0.000 0.254 169 K C -1.405 175.292 176.600 0.162 0.000 0.933 169 K CA -0.645 55.738 56.287 0.161 0.000 0.806 169 K CB 2.506 35.095 32.500 0.149 0.000 1.301 169 K HN 0.253 nan 8.250 nan 0.000 0.432 170 R N 1.550 122.148 120.500 0.163 0.000 2.515 170 R HA 0.334 4.673 4.340 -0.002 0.000 0.291 170 R C -1.636 174.672 176.300 0.013 0.000 1.046 170 R CA -0.297 55.852 56.100 0.081 0.000 0.914 170 R CB 1.849 32.189 30.300 0.067 0.000 1.191 170 R HN 0.504 nan 8.270 nan 0.000 0.435 171 T N 6.047 120.620 114.554 0.032 0.000 2.791 171 T HA 0.449 4.798 4.350 -0.002 0.000 0.288 171 T C -0.410 174.201 174.700 -0.148 0.000 0.999 171 T CA -0.458 61.643 62.100 0.001 0.000 0.952 171 T CB 0.731 69.684 68.868 0.143 0.000 0.938 171 T HN 0.393 nan 8.240 nan 0.000 0.444 172 I N 3.822 124.247 120.570 -0.241 0.000 2.339 172 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 172 I C -0.273 175.704 176.117 -0.235 0.000 0.994 172 I CA -0.473 60.713 61.300 -0.191 0.000 1.191 172 I CB 1.032 38.890 38.000 -0.238 0.000 1.343 172 I HN 0.423 nan 8.210 nan 0.000 0.458 173 L N 7.053 128.164 121.223 -0.187 0.000 2.272 173 L HA 0.444 4.783 4.340 -0.002 0.000 0.284 173 L C -0.420 176.442 176.870 -0.014 0.000 1.045 173 L CA -0.519 54.221 54.840 -0.166 0.000 0.842 173 L CB 0.709 42.582 42.059 -0.310 0.000 1.224 173 L HN 0.457 nan 8.230 nan 0.000 0.430 174 L N 2.872 124.105 121.223 0.018 0.000 2.349 174 L HA 0.240 4.578 4.340 -0.002 0.000 0.275 174 L C 0.323 177.214 176.870 0.036 0.000 1.115 174 L CA 0.146 55.006 54.840 0.033 0.000 0.820 174 L CB 0.780 42.846 42.059 0.013 0.000 1.135 174 L HN 0.405 nan 8.230 nan 0.000 0.445 175 D N 5.811 126.211 120.400 0.001 0.000 2.671 175 D HA 0.417 5.056 4.640 -0.002 0.000 0.228 175 D C -0.368 175.934 176.300 0.004 0.000 1.102 175 D CA 0.385 54.380 54.000 -0.007 0.000 1.044 175 D CB 0.156 40.930 40.800 -0.043 0.000 1.113 175 D HN 0.579 nan 8.370 nan 0.000 0.480 176 A N 0.016 122.844 122.820 0.014 0.000 2.604 176 A HA 0.534 4.852 4.320 -0.002 0.000 0.295 176 A C 0.611 178.201 177.584 0.011 0.000 1.067 176 A CA -0.501 51.542 52.037 0.009 0.000 0.683 176 A CB 1.167 20.181 19.000 0.023 0.000 1.281 176 A HN 0.175 nan 8.150 nan 0.000 0.407 177 S N -0.154 115.548 115.700 0.004 0.000 2.826 177 S HA 0.234 4.703 4.470 -0.002 0.000 0.193 177 S C 0.664 175.285 174.600 0.036 0.000 0.838 177 S CA 0.921 59.128 58.200 0.012 0.000 0.844 177 S CB -0.479 62.715 63.200 -0.009 0.000 0.816 177 S HN 0.804 nan 8.310 nan 0.000 0.626 178 T N 4.400 118.964 114.554 0.016 0.000 2.779 178 T HA 0.459 4.808 4.350 -0.002 0.000 0.296 178 T C -0.530 174.172 174.700 0.003 0.000 0.938 178 T CA -0.363 61.747 62.100 0.017 0.000 1.119 178 T CB 0.145 69.016 68.868 0.005 0.000 0.891 178 T HN 0.096 nan 8.240 nan 0.000 0.526 179 L N 4.579 125.803 121.223 0.000 0.000 2.499 179 L HA 0.124 4.462 4.340 -0.002 0.000 0.273 179 L C 1.377 178.239 176.870 -0.012 0.000 1.195 179 L CA 0.324 55.158 54.840 -0.010 0.000 0.882 179 L CB -0.069 41.967 42.059 -0.039 0.000 1.133 179 L HN 0.682 nan 8.230 nan 0.000 0.483 180 L N 0.771 121.972 121.223 -0.038 0.000 2.509 180 L HA 0.118 4.457 4.340 -0.002 0.000 0.222 180 L C 1.152 177.981 176.870 -0.069 0.000 1.123 180 L CA 0.161 54.959 54.840 -0.070 0.000 0.856 180 L CB -0.190 41.800 42.059 -0.116 0.000 0.985 180 L HN 0.618 nan 8.230 nan 0.000 0.456 181 S N 0.974 116.658 115.700 -0.027 0.000 2.562 181 S HA 0.090 4.559 4.470 -0.002 0.000 0.275 181 S C 1.349 175.972 174.600 0.039 0.000 1.281 181 S CA -0.725 57.491 58.200 0.026 0.000 1.045 181 S CB 0.771 64.103 63.200 0.221 0.000 0.962 181 S HN 0.397 nan 8.310 nan 0.000 0.503 182 N N 2.976 121.691 118.700 0.025 0.000 2.309 182 N HA -0.102 4.637 4.740 -0.002 0.000 0.182 182 N C -0.032 175.492 175.510 0.024 0.000 1.018 182 N CA 0.937 53.997 53.050 0.017 0.000 0.876 182 N CB -0.651 37.840 38.487 0.007 0.000 0.972 182 N HN 0.739 nan 8.380 nan 0.000 0.434 183 N N -1.084 117.644 118.700 0.046 0.000 2.825 183 N HA 0.291 5.029 4.740 -0.002 0.000 0.253 183 N C -1.568 173.979 175.510 0.062 0.000 1.426 183 N CA -0.854 52.214 53.050 0.031 0.000 0.851 183 N CB 0.765 39.259 38.487 0.012 0.000 1.470 183 N HN -0.038 nan 8.380 nan 0.000 0.517 184 L N 1.365 122.597 121.223 0.015 0.000 2.719 184 L HA 0.350 4.689 4.340 -0.002 0.000 0.236 184 L C 0.740 177.622 176.870 0.020 0.000 1.221 184 L CA -0.405 54.465 54.840 0.049 0.000 1.048 184 L CB 0.411 42.507 42.059 0.062 0.000 1.364 184 L HN 0.832 nan 8.230 nan 0.000 0.447 185 S N -0.289 115.378 115.700 -0.055 0.000 2.527 185 S HA 0.064 4.533 4.470 -0.002 0.000 0.222 185 S C 0.923 175.350 174.600 -0.289 0.000 0.985 185 S CA -0.288 57.822 58.200 -0.149 0.000 0.921 185 S CB 0.078 63.224 63.200 -0.090 0.000 0.772 185 S HN 0.513 nan 8.310 nan 0.000 0.529 186 M N 0.365 119.799 119.600 -0.278 0.000 2.371 186 M HA 0.614 5.092 4.480 -0.002 0.000 0.301 186 M C -1.069 174.883 176.300 -0.581 0.000 1.173 186 M CA -1.048 54.030 55.300 -0.370 0.000 1.020 186 M CB -0.658 31.717 32.600 -0.375 0.000 1.490 186 M HN 0.019 nan 8.290 nan 0.000 0.485 187 F N 0.447 120.174 119.950 -0.370 0.000 2.470 187 F HA 0.694 5.220 4.527 -0.002 0.000 0.329 187 F C -0.598 174.953 175.800 -0.416 0.000 1.072 187 F CA -0.223 57.547 58.000 -0.383 0.000 0.989 187 F CB 1.531 40.131 39.000 -0.668 0.000 1.193 187 F HN 0.448 nan 8.300 nan 0.000 0.481 188 F N 0.000 120.035 119.950 0.142 0.000 2.286 188 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 188 F CA 0.000 58.014 58.000 0.023 0.000 1.383 188 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574