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 2bln_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTVVFAYHD MGCLGIEALL AAGYEISAIF THTDXXXXXX FYGSVARLAA DATA SEQUENCE ERGIPVYAPD NVNHPLWVER IAQLSPDVIF SFYYRHLIYD EILQLAPAGA DATA SEQUENCE FNLHGSLLPK YRGRAPLNWV LVNGETETGV TLHRMVKRAD AGAIVAQLRI DATA SEQUENCE AIAPDDIAIT LHHKLCHAAR QLLEQTLPAI KHGNILEIAQ RENEATCFGR DATA SEQUENCE RTPDDSFLEW HKPASVLHNM VRAVADPWPG AFSYVGNQKF TVWSSRVHPH DATA SEQUENCE ASKAQPGSVI SVAPLLIACG DGALEIVTGQ AGDGITMQGS QLAQTLGLVQ DATA SEQUENCE GSRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.461 32.600 -0.231 0.000 1.302 2 K N 2.284 122.752 120.400 0.114 0.000 2.138 2 K HA 0.768 5.082 4.320 -0.010 0.000 0.263 2 K C -0.806 175.929 176.600 0.225 0.000 0.965 2 K CA -0.682 55.700 56.287 0.157 0.000 0.868 2 K CB 2.271 34.838 32.500 0.111 0.000 1.083 2 K HN 0.683 nan 8.250 nan 0.000 0.443 3 T N 0.624 115.327 114.554 0.249 0.000 2.900 3 T HA 0.399 4.743 4.350 -0.010 0.000 0.303 3 T C -1.490 173.333 174.700 0.206 0.000 1.142 3 T CA -0.611 61.657 62.100 0.279 0.000 1.007 3 T CB 1.405 70.539 68.868 0.444 0.000 1.156 3 T HN 0.173 nan 8.240 nan 0.000 0.490 4 V N 4.038 124.066 119.914 0.190 0.000 2.459 4 V HA 0.686 4.800 4.120 -0.010 0.000 0.295 4 V C -0.342 175.822 176.094 0.116 0.000 1.029 4 V CA -0.557 61.824 62.300 0.134 0.000 0.874 4 V CB 1.730 33.636 31.823 0.139 0.000 0.985 4 V HN 0.769 nan 8.190 nan 0.000 0.438 5 V N 5.017 124.932 119.914 0.001 0.000 2.604 5 V HA 0.554 4.668 4.120 -0.010 0.000 0.305 5 V C -0.881 175.085 176.094 -0.213 0.000 1.043 5 V CA -0.592 61.720 62.300 0.021 0.000 0.888 5 V CB 1.862 33.745 31.823 0.099 0.000 0.995 5 V HN 0.685 nan 8.190 nan 0.000 0.429 6 F N 3.019 122.932 119.950 -0.062 0.000 2.426 6 F HA 0.833 5.354 4.527 -0.010 0.000 0.348 6 F C 0.384 176.219 175.800 0.058 0.000 1.124 6 F CA -0.325 57.563 58.000 -0.187 0.000 1.008 6 F CB 1.902 40.548 39.000 -0.590 0.000 1.139 6 F HN 0.626 nan 8.300 nan 0.000 0.452 7 A N 3.170 126.179 122.820 0.316 0.000 2.589 7 A HA 0.779 5.093 4.320 -0.010 0.000 0.296 7 A C -2.428 175.368 177.584 0.354 0.000 1.062 7 A CA -0.637 51.624 52.037 0.374 0.000 0.686 7 A CB 1.601 20.802 19.000 0.336 0.000 1.282 7 A HN 0.625 nan 8.150 nan 0.000 0.404 8 Y N 0.558 120.952 120.300 0.157 0.000 2.592 8 Y HA 0.579 5.124 4.550 -0.008 0.000 0.334 8 Y C 0.221 176.152 175.900 0.051 0.000 1.136 8 Y CA 0.219 58.320 58.100 0.001 0.000 1.042 8 Y CB 0.955 39.347 38.460 -0.113 0.000 1.325 8 Y HN 1.210 nan 8.280 nan 0.000 0.457 9 H N 0.849 119.572 119.070 -0.578 0.000 1.452 9 H HA -0.253 4.298 4.556 -0.009 0.000 0.090 9 H C -0.053 175.134 175.328 -0.235 0.000 2.193 9 H CA 0.337 56.004 56.048 -0.635 0.000 1.901 9 H CB -0.347 28.801 29.762 -1.023 0.000 2.257 9 H HN 0.733 nan 8.280 nan 0.000 0.961 10 D N 0.163 120.586 120.400 0.039 0.000 2.117 10 D HA -0.099 4.535 4.640 -0.010 0.000 0.198 10 D C 2.173 178.445 176.300 -0.047 0.000 0.982 10 D CA 1.498 55.540 54.000 0.071 0.000 0.828 10 D CB -0.112 40.848 40.800 0.267 0.000 0.967 10 D HN 0.266 nan 8.370 nan 0.000 0.464 11 M N 0.291 119.803 119.600 -0.147 0.000 2.159 11 M HA -0.047 4.427 4.480 -0.010 0.000 0.263 11 M C 2.311 178.533 176.300 -0.130 0.000 1.063 11 M CA 1.046 56.178 55.300 -0.280 0.000 1.110 11 M CB -1.209 30.924 32.600 -0.778 0.000 1.374 11 M HN 0.005 nan 8.290 nan 0.000 0.411 12 G N -0.412 108.403 108.800 0.025 0.000 2.421 12 G HA2 -0.199 3.756 3.960 -0.010 0.000 0.216 12 G HA3 -0.199 3.756 3.960 -0.010 0.000 0.216 12 G C 1.702 176.598 174.900 -0.006 0.000 1.171 12 G CA 1.032 46.212 45.100 0.134 0.000 0.775 12 G HN 0.472 nan 8.290 nan 0.000 0.543 13 C N 0.676 119.952 119.300 -0.041 0.000 2.432 13 C HA -0.018 4.436 4.460 -0.010 0.000 0.277 13 C C 2.879 177.789 174.990 -0.133 0.000 1.249 13 C CA 1.023 60.002 59.018 -0.065 0.000 1.725 13 C CB -1.069 26.645 27.740 -0.043 0.000 2.028 13 C HN 0.587 nan 8.230 nan 0.000 0.477 14 L N 1.298 122.418 121.223 -0.173 0.000 2.156 14 L HA 0.235 4.569 4.340 -0.010 0.000 0.208 14 L C 2.236 178.875 176.870 -0.386 0.000 1.095 14 L CA 2.330 57.041 54.840 -0.216 0.000 0.770 14 L CB -1.693 40.262 42.059 -0.174 0.000 0.914 14 L HN 0.191 nan 8.230 nan 0.000 0.439 15 G N 0.647 109.060 108.800 -0.645 0.000 2.404 15 G HA2 -0.155 3.799 3.960 -0.010 0.000 0.215 15 G HA3 -0.155 3.799 3.960 -0.010 0.000 0.215 15 G C 1.594 176.031 174.900 -0.771 0.000 1.174 15 G CA 1.204 45.486 45.100 -1.365 0.000 0.780 15 G HN 0.460 nan 8.290 nan 0.000 0.537 16 I N 0.570 120.938 120.570 -0.337 0.000 2.179 16 I HA -0.143 4.022 4.170 -0.010 0.000 0.242 16 I C 2.780 178.808 176.117 -0.148 0.000 1.088 16 I CA 1.090 62.319 61.300 -0.119 0.000 1.357 16 I CB -0.143 37.839 38.000 -0.030 0.000 1.051 16 I HN 0.143 nan 8.210 nan 0.000 0.409 17 E N 0.886 120.990 120.200 -0.160 0.000 2.085 17 E HA -0.234 4.110 4.350 -0.010 0.000 0.194 17 E C 2.340 178.855 176.600 -0.142 0.000 0.994 17 E CA 1.542 57.868 56.400 -0.124 0.000 0.801 17 E CB -0.219 29.415 29.700 -0.110 0.000 0.743 17 E HN 0.542 nan 8.360 nan 0.000 0.453 18 A N 1.251 123.942 122.820 -0.214 0.000 1.898 18 A HA -0.109 4.206 4.320 -0.010 0.000 0.216 18 A C 2.344 179.804 177.584 -0.205 0.000 1.181 18 A CA 0.819 52.731 52.037 -0.208 0.000 0.620 18 A CB -0.624 18.214 19.000 -0.270 0.000 0.819 18 A HN 0.131 nan 8.150 nan 0.000 0.442 19 L N -0.631 120.422 121.223 -0.284 0.000 2.012 19 L HA -0.201 4.133 4.340 -0.010 0.000 0.210 19 L C 2.579 179.420 176.870 -0.048 0.000 1.073 19 L CA 1.223 55.875 54.840 -0.312 0.000 0.748 19 L CB -0.536 41.295 42.059 -0.379 0.000 0.891 19 L HN 0.384 nan 8.230 nan 0.000 0.431 20 L N -0.622 120.578 121.223 -0.039 0.000 2.056 20 L HA -0.170 4.164 4.340 -0.010 0.000 0.207 20 L C 2.843 179.726 176.870 0.022 0.000 1.078 20 L CA 1.071 55.920 54.840 0.015 0.000 0.749 20 L CB -0.714 41.340 42.059 -0.008 0.000 0.901 20 L HN 0.232 nan 8.230 nan 0.000 0.433 21 A N 0.043 122.857 122.820 -0.010 0.000 1.972 21 A HA -0.103 4.212 4.320 -0.010 0.000 0.219 21 A C 2.311 179.912 177.584 0.028 0.000 1.169 21 A CA 1.575 53.611 52.037 -0.003 0.000 0.635 21 A CB -0.540 18.443 19.000 -0.029 0.000 0.810 21 A HN 0.393 nan 8.150 nan 0.000 0.446 22 A N -1.673 121.184 122.820 0.063 0.000 2.238 22 A HA 0.415 4.729 4.320 -0.010 0.000 0.208 22 A C 1.710 179.393 177.584 0.165 0.000 1.177 22 A CA 1.105 53.221 52.037 0.131 0.000 0.804 22 A CB -1.014 18.108 19.000 0.204 0.000 0.823 22 A HN 1.870 nan 8.150 nan 0.000 0.482 23 G N -1.850 107.032 108.800 0.136 0.000 2.147 23 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.244 23 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.244 23 G C -0.021 174.940 174.900 0.102 0.000 1.005 23 G CA 0.287 45.441 45.100 0.090 0.000 0.713 23 G HN 0.512 nan 8.290 nan 0.000 0.515 24 Y N 0.265 120.573 120.300 0.013 0.000 2.397 24 Y HA 0.386 4.930 4.550 -0.010 0.000 0.335 24 Y C 1.028 176.952 175.900 0.040 0.000 1.213 24 Y CA 0.122 58.245 58.100 0.039 0.000 1.391 24 Y CB 0.726 39.213 38.460 0.045 0.000 1.293 24 Y HN 0.311 nan 8.280 nan 0.000 0.557 25 E N 3.881 124.195 120.200 0.190 0.000 2.130 25 E HA 0.313 4.657 4.350 -0.010 0.000 0.284 25 E C -1.311 175.383 176.600 0.157 0.000 1.018 25 E CA -0.334 56.146 56.400 0.134 0.000 0.817 25 E CB 0.304 30.060 29.700 0.093 0.000 1.078 25 E HN 0.511 nan 8.360 nan 0.000 0.396 26 I N 5.081 125.723 120.570 0.121 0.000 2.297 26 I HA 0.041 4.205 4.170 -0.010 0.000 0.291 26 I C 1.321 177.485 176.117 0.078 0.000 1.033 26 I CA -0.245 61.119 61.300 0.107 0.000 1.253 26 I CB 1.357 39.401 38.000 0.073 0.000 1.396 26 I HN 0.655 nan 8.210 nan 0.000 0.476 27 S N 4.906 120.663 115.700 0.094 0.000 2.446 27 S HA 0.304 4.768 4.470 -0.010 0.000 0.225 27 S C 0.694 175.342 174.600 0.079 0.000 1.016 27 S CA 0.323 58.575 58.200 0.087 0.000 0.943 27 S CB 0.317 63.582 63.200 0.107 0.000 0.786 27 S HN 0.735 nan 8.310 nan 0.000 0.508 28 A N -0.065 122.793 122.820 0.063 0.000 2.605 28 A HA 0.715 5.029 4.320 -0.010 0.000 0.294 28 A C -1.520 176.008 177.584 -0.094 0.000 1.062 28 A CA -0.850 51.191 52.037 0.008 0.000 0.682 28 A CB 0.766 19.853 19.000 0.146 0.000 1.278 28 A HN 0.351 nan 8.150 nan 0.000 0.410 29 I N 0.824 121.237 120.570 -0.261 0.000 2.509 29 I HA 0.528 4.692 4.170 -0.010 0.000 0.293 29 I C -1.317 174.457 176.117 -0.572 0.000 1.020 29 I CA -0.369 60.759 61.300 -0.288 0.000 1.088 29 I CB 1.854 39.752 38.000 -0.170 0.000 1.267 29 I HN 0.564 nan 8.210 nan 0.000 0.430 30 F N 3.745 123.465 119.950 -0.382 0.000 2.436 30 F HA 0.614 5.136 4.527 -0.008 0.000 0.340 30 F C 0.562 176.257 175.800 -0.175 0.000 1.113 30 F CA -0.237 57.542 58.000 -0.369 0.000 1.022 30 F CB 2.024 40.577 39.000 -0.745 0.000 1.128 30 F HN 0.353 nan 8.300 nan 0.000 0.466 31 T N 1.138 115.696 114.554 0.006 0.000 2.618 31 T HA 0.464 4.809 4.350 -0.010 0.000 0.286 31 T C -1.457 173.037 174.700 -0.344 0.000 1.027 31 T CA -0.595 61.444 62.100 -0.101 0.000 1.063 31 T CB 0.930 69.795 68.868 -0.005 0.000 1.440 31 T HN 0.495 nan 8.240 nan 0.000 0.505 32 H N 0.744 119.675 119.070 -0.233 0.000 2.731 32 H HA 0.460 5.010 4.556 -0.011 0.000 0.368 32 H C -0.031 175.174 175.328 -0.204 0.000 1.168 32 H CA -0.372 55.429 56.048 -0.411 0.000 1.181 32 H CB 1.373 30.538 29.762 -0.996 0.000 1.743 32 H HN 0.809 nan 8.280 nan 0.000 0.547 33 T N -0.262 114.300 114.554 0.014 0.000 2.898 33 T HA 0.137 4.481 4.350 -0.010 0.000 0.301 33 T C 0.285 175.032 174.700 0.079 0.000 1.049 33 T CA -0.879 61.253 62.100 0.052 0.000 1.095 33 T CB 0.771 69.663 68.868 0.040 0.000 0.976 33 T HN 0.345 nan 8.240 nan 0.000 0.539 42 Y N 2.902 122.505 120.300 -1.163 0.000 2.326 42 Y HA 0.555 5.100 4.550 -0.009 0.000 0.333 42 Y C 1.528 177.183 175.900 -0.409 0.000 1.240 42 Y CA -0.088 57.428 58.100 -0.973 0.000 1.365 42 Y CB 0.417 38.163 38.460 -1.189 0.000 1.289 42 Y HN 0.256 nan 8.280 nan 0.000 0.548 43 G N 0.715 109.474 108.800 -0.069 0.000 2.484 43 G HA2 0.206 4.160 3.960 -0.010 0.000 0.235 43 G HA3 0.206 4.160 3.960 -0.010 0.000 0.235 43 G C -0.312 174.558 174.900 -0.049 0.000 1.282 43 G CA -0.529 44.548 45.100 -0.038 0.000 0.857 43 G HN 0.541 nan 8.290 nan 0.000 0.571 44 S N 1.021 116.703 115.700 -0.030 0.000 2.422 44 S HA 0.218 4.682 4.470 -0.010 0.000 0.298 44 S C 1.408 176.003 174.600 -0.007 0.000 1.118 44 S CA -0.878 57.314 58.200 -0.014 0.000 1.083 44 S CB 1.194 64.393 63.200 -0.001 0.000 0.971 44 S HN 0.375 nan 8.310 nan 0.000 0.478 45 V N 5.874 125.794 119.914 0.010 0.000 2.343 45 V HA -0.177 3.937 4.120 -0.010 0.000 0.247 45 V C 2.730 178.824 176.094 -0.001 0.000 1.051 45 V CA 2.419 64.732 62.300 0.021 0.000 1.036 45 V CB -1.244 30.625 31.823 0.076 0.000 0.654 45 V HN 0.963 nan 8.190 nan 0.000 0.451 46 A N -0.099 122.725 122.820 0.006 0.000 1.902 46 A HA -0.274 4.040 4.320 -0.010 0.000 0.217 46 A C 2.407 179.968 177.584 -0.039 0.000 1.181 46 A CA 2.135 54.153 52.037 -0.032 0.000 0.623 46 A CB -0.586 18.403 19.000 -0.018 0.000 0.818 46 A HN 0.499 nan 8.150 nan 0.000 0.443 47 R N -0.827 119.660 120.500 -0.022 0.000 2.081 47 R HA -0.134 4.200 4.340 -0.010 0.000 0.235 47 R C 2.068 178.350 176.300 -0.031 0.000 1.131 47 R CA 1.665 57.750 56.100 -0.026 0.000 0.960 47 R CB -0.419 29.871 30.300 -0.017 0.000 0.856 47 R HN 0.441 nan 8.270 nan 0.000 0.436 48 L N 0.825 122.030 121.223 -0.029 0.000 1.989 48 L HA -0.097 4.237 4.340 -0.010 0.000 0.211 48 L C 2.314 179.160 176.870 -0.041 0.000 1.071 48 L CA 2.264 57.085 54.840 -0.032 0.000 0.749 48 L CB -0.863 41.178 42.059 -0.030 0.000 0.890 48 L HN 0.250 nan 8.230 nan 0.000 0.431 49 A N -0.328 122.462 122.820 -0.051 0.000 1.892 49 A HA -0.225 4.089 4.320 -0.010 0.000 0.218 49 A C 2.470 180.011 177.584 -0.073 0.000 1.188 49 A CA 2.457 54.451 52.037 -0.071 0.000 0.631 49 A CB -1.391 17.545 19.000 -0.107 0.000 0.822 49 A HN 0.641 nan 8.150 nan 0.000 0.447 50 A N -0.484 122.293 122.820 -0.071 0.000 1.902 50 A HA -0.186 4.128 4.320 -0.010 0.000 0.217 50 A C 1.921 179.477 177.584 -0.046 0.000 1.181 50 A CA 1.732 53.730 52.037 -0.064 0.000 0.623 50 A CB -0.582 18.384 19.000 -0.057 0.000 0.818 50 A HN 0.652 nan 8.150 nan 0.000 0.443 51 E N -0.813 119.364 120.200 -0.038 0.000 2.153 51 E HA -0.133 4.211 4.350 -0.010 0.000 0.194 51 E C 1.771 178.354 176.600 -0.028 0.000 0.988 51 E CA 0.724 57.106 56.400 -0.030 0.000 0.811 51 E CB -0.036 29.648 29.700 -0.027 0.000 0.746 51 E HN 0.288 nan 8.360 nan 0.000 0.466 52 R N -0.439 120.042 120.500 -0.032 0.000 2.310 52 R HA 0.085 4.419 4.340 -0.010 0.000 0.202 52 R C 0.900 177.185 176.300 -0.026 0.000 0.933 52 R CA 0.665 56.750 56.100 -0.026 0.000 1.054 52 R CB 0.288 30.572 30.300 -0.026 0.000 0.985 52 R HN 0.257 nan 8.270 nan 0.000 0.489 53 G N 1.853 110.633 108.800 -0.034 0.000 2.225 53 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.264 53 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.264 53 G C -0.025 174.852 174.900 -0.039 0.000 1.060 53 G CA 0.017 45.097 45.100 -0.033 0.000 0.833 53 G HN 0.285 nan 8.290 nan 0.000 0.498 54 I N 0.452 120.986 120.570 -0.059 0.000 2.404 54 I HA 0.333 4.497 4.170 -0.010 0.000 0.293 54 I C -1.994 174.042 176.117 -0.135 0.000 0.992 54 I CA -2.704 58.554 61.300 -0.070 0.000 1.149 54 I CB 1.987 39.950 38.000 -0.061 0.000 1.315 54 I HN -0.149 nan 8.210 nan 0.000 0.446 55 P HA 0.036 nan 4.420 nan 0.000 0.265 55 P C -0.887 176.089 177.300 -0.541 0.000 1.193 55 P CA 0.078 62.989 63.100 -0.314 0.000 0.765 55 P CB 0.746 32.358 31.700 -0.147 0.000 0.823 56 V N 5.060 124.482 119.914 -0.820 0.000 2.841 56 V HA 0.614 4.729 4.120 -0.010 0.000 0.310 56 V C -1.755 173.738 176.094 -1.001 0.000 1.090 56 V CA -0.566 61.278 62.300 -0.759 0.000 0.930 56 V CB 1.351 32.949 31.823 -0.374 0.000 1.014 56 V HN 0.379 nan 8.190 nan 0.000 0.425 57 Y N 3.603 123.628 120.300 -0.459 0.000 2.534 57 Y HA 0.788 5.333 4.550 -0.009 0.000 0.345 57 Y C 0.221 175.915 175.900 -0.344 0.000 1.031 57 Y CA -0.341 57.507 58.100 -0.420 0.000 1.022 57 Y CB 2.568 40.619 38.460 -0.682 0.000 1.292 57 Y HN 0.718 nan 8.280 nan 0.000 0.459 58 A N 2.850 125.640 122.820 -0.049 0.000 3.253 58 A HA 0.454 4.768 4.320 -0.010 0.000 0.290 58 A C -2.798 174.783 177.584 -0.005 0.000 0.950 58 A CA -1.342 50.681 52.037 -0.022 0.000 0.986 58 A CB -0.481 18.515 19.000 -0.006 0.000 1.104 58 A HN 0.410 nan 8.150 nan 0.000 0.481 59 P HA 0.158 nan 4.420 nan 0.000 0.271 59 P C -0.306 177.011 177.300 0.029 0.000 1.218 59 P CA 0.025 63.084 63.100 -0.068 0.000 0.780 59 P CB 1.161 32.613 31.700 -0.414 0.000 0.901 60 D N 0.516 120.955 120.400 0.064 0.000 2.117 60 D HA -0.117 4.517 4.640 -0.010 0.000 0.197 60 D C 0.710 177.034 176.300 0.041 0.000 0.987 60 D CA 1.747 55.784 54.000 0.061 0.000 0.829 60 D CB -0.252 40.569 40.800 0.034 0.000 0.961 60 D HN 0.383 nan 8.370 nan 0.000 0.460 61 N N 0.173 118.904 118.700 0.051 0.000 2.746 61 N HA 0.037 4.771 4.740 -0.010 0.000 0.250 61 N C 0.232 175.790 175.510 0.079 0.000 1.146 61 N CA -0.225 52.851 53.050 0.044 0.000 0.828 61 N CB 1.213 39.749 38.487 0.081 0.000 1.158 61 N HN -0.244 nan 8.380 nan 0.000 0.519 62 V N 2.802 122.722 119.914 0.009 0.000 2.913 62 V HA -0.028 4.086 4.120 -0.010 0.000 0.260 62 V C 1.030 177.139 176.094 0.026 0.000 1.098 62 V CA 1.247 63.498 62.300 -0.083 0.000 1.121 62 V CB -0.433 31.317 31.823 -0.121 0.000 0.714 62 V HN 0.597 nan 8.190 nan 0.000 0.487 63 N N -0.467 118.204 118.700 -0.048 0.000 2.521 63 N HA -0.050 4.684 4.740 -0.010 0.000 0.188 63 N C 0.679 176.243 175.510 0.090 0.000 1.146 63 N CA 0.157 53.152 53.050 -0.092 0.000 0.893 63 N CB -0.324 37.859 38.487 -0.505 0.000 0.975 63 N HN 0.613 nan 8.380 nan 0.000 0.451 64 H N 2.100 121.235 119.070 0.108 0.000 2.815 64 H HA 0.035 4.587 4.556 -0.006 0.000 0.350 64 H C -1.350 174.033 175.328 0.091 0.000 1.080 64 H CA -1.005 55.117 56.048 0.124 0.000 1.433 64 H CB 1.497 31.382 29.762 0.205 0.000 1.432 64 H HN -0.096 nan 8.280 nan 0.000 0.592 65 P HA -0.296 nan 4.420 nan 0.000 0.219 65 P C 1.856 179.211 177.300 0.092 0.000 1.159 65 P CA 1.562 64.629 63.100 -0.055 0.000 0.944 65 P CB 0.005 31.591 31.700 -0.190 0.000 0.792 66 L N -1.823 119.546 121.223 0.244 0.000 2.021 66 L HA -0.181 4.153 4.340 -0.010 0.000 0.215 66 L C 2.237 178.969 176.870 -0.230 0.000 1.074 66 L CA 1.919 56.697 54.840 -0.102 0.000 0.760 66 L CB -1.441 40.392 42.059 -0.378 0.000 0.889 66 L HN 0.035 nan 8.230 nan 0.000 0.433 67 W N -1.478 119.872 121.300 0.084 0.000 2.418 67 W HA -0.039 4.613 4.660 -0.013 0.000 0.292 67 W C 2.436 178.929 176.519 -0.044 0.000 1.213 67 W CA 0.911 58.251 57.345 -0.009 0.000 1.283 67 W CB -0.547 28.889 29.460 -0.040 0.000 1.119 67 W HN -0.081 nan 8.180 nan 0.000 0.542 68 V N 0.697 120.711 119.914 0.167 0.000 2.282 68 V HA -0.374 3.740 4.120 -0.010 0.000 0.249 68 V C 2.168 178.294 176.094 0.055 0.000 1.057 68 V CA 2.393 64.742 62.300 0.082 0.000 1.032 68 V CB -0.977 30.878 31.823 0.053 0.000 0.645 68 V HN 0.289 nan 8.190 nan 0.000 0.447 69 E N 0.334 120.549 120.200 0.025 0.000 2.058 69 E HA -0.266 4.078 4.350 -0.010 0.000 0.194 69 E C 2.382 178.989 176.600 0.013 0.000 0.997 69 E CA 1.537 57.938 56.400 0.001 0.000 0.801 69 E CB -0.073 29.604 29.700 -0.038 0.000 0.746 69 E HN 0.556 nan 8.360 nan 0.000 0.450 70 R N -0.133 120.374 120.500 0.011 0.000 2.189 70 R HA 0.009 4.344 4.340 -0.010 0.000 0.218 70 R C 2.319 178.699 176.300 0.133 0.000 1.074 70 R CA 0.946 57.071 56.100 0.041 0.000 0.991 70 R CB -0.057 30.233 30.300 -0.016 0.000 0.883 70 R HN 0.310 nan 8.270 nan 0.000 0.457 71 I N 0.051 120.710 120.570 0.148 0.000 2.339 71 I HA -0.120 4.045 4.170 -0.010 0.000 0.245 71 I C 2.479 178.654 176.117 0.097 0.000 1.096 71 I CA 0.849 62.233 61.300 0.139 0.000 1.408 71 I CB -0.332 37.717 38.000 0.082 0.000 1.092 71 I HN 0.128 nan 8.210 nan 0.000 0.423 72 A N 1.200 124.061 122.820 0.068 0.000 1.940 72 A HA -0.295 4.019 4.320 -0.010 0.000 0.219 72 A C 2.275 179.889 177.584 0.051 0.000 1.176 72 A CA 2.142 54.210 52.037 0.051 0.000 0.631 72 A CB -0.909 18.111 19.000 0.034 0.000 0.814 72 A HN 0.670 nan 8.150 nan 0.000 0.446 73 Q N -0.398 119.432 119.800 0.050 0.000 2.436 73 Q HA 0.079 4.413 4.340 -0.010 0.000 0.209 73 Q C 1.385 177.420 176.000 0.058 0.000 0.965 73 Q CA 1.137 56.967 55.803 0.045 0.000 0.910 73 Q CB -0.401 28.357 28.738 0.034 0.000 0.980 73 Q HN 0.611 nan 8.270 nan 0.000 0.491 74 L N 0.400 121.670 121.223 0.078 0.000 2.558 74 L HA 0.134 4.468 4.340 -0.010 0.000 0.225 74 L C 0.165 177.083 176.870 0.081 0.000 1.128 74 L CA -0.097 54.797 54.840 0.088 0.000 0.868 74 L CB -0.003 42.127 42.059 0.119 0.000 1.006 74 L HN 0.123 nan 8.230 nan 0.000 0.454 75 S N -0.342 115.400 115.700 0.070 0.000 3.631 75 S HA -0.081 4.383 4.470 -0.010 0.000 0.366 75 S C -2.094 172.551 174.600 0.075 0.000 0.993 75 S CA -0.202 58.036 58.200 0.062 0.000 1.167 75 S CB -1.616 61.616 63.200 0.053 0.000 0.909 75 S HN 0.314 nan 8.310 nan 0.000 0.478 76 P HA 0.192 nan 4.420 nan 0.000 0.268 76 P C 0.478 177.832 177.300 0.089 0.000 1.205 76 P CA -0.123 63.040 63.100 0.104 0.000 0.771 76 P CB 0.600 32.369 31.700 0.115 0.000 0.858 77 D N 0.740 121.203 120.400 0.106 0.000 2.162 77 D HA 0.005 4.639 4.640 -0.010 0.000 0.203 77 D C 0.613 176.971 176.300 0.096 0.000 0.967 77 D CA 1.181 55.239 54.000 0.095 0.000 0.840 77 D CB 0.428 41.290 40.800 0.104 0.000 0.972 77 D HN 0.148 nan 8.370 nan 0.000 0.482 78 V N 0.234 120.223 119.914 0.126 0.000 3.087 78 V HA 0.407 4.521 4.120 -0.010 0.000 0.306 78 V C -1.664 174.461 176.094 0.051 0.000 1.187 78 V CA -0.811 61.535 62.300 0.076 0.000 0.999 78 V CB 2.757 34.677 31.823 0.161 0.000 1.049 78 V HN -0.164 nan 8.190 nan 0.000 0.431 79 I N 4.593 125.108 120.570 -0.092 0.000 2.530 79 I HA 0.563 4.727 4.170 -0.010 0.000 0.297 79 I C -1.311 174.637 176.117 -0.281 0.000 1.011 79 I CA -0.410 60.867 61.300 -0.039 0.000 1.107 79 I CB 1.992 39.998 38.000 0.011 0.000 1.285 79 I HN 0.476 nan 8.210 nan 0.000 0.436 80 F N 3.065 123.012 119.950 -0.006 0.000 2.532 80 F HA 0.476 4.997 4.527 -0.009 0.000 0.321 80 F C 0.273 175.881 175.800 -0.319 0.000 1.089 80 F CA -0.625 57.218 58.000 -0.261 0.000 0.926 80 F CB 2.169 40.807 39.000 -0.604 0.000 1.168 80 F HN 0.227 nan 8.300 nan 0.000 0.459 81 S N 2.630 118.210 115.700 -0.200 0.000 2.478 81 S HA 0.701 5.165 4.470 -0.010 0.000 0.312 81 S C -1.392 173.148 174.600 -0.099 0.000 1.094 81 S CA -0.386 57.761 58.200 -0.090 0.000 1.081 81 S CB 0.192 63.396 63.200 0.005 0.000 1.007 81 S HN 0.378 nan 8.310 nan 0.000 0.475 82 F N 5.523 125.674 119.950 0.335 0.000 2.564 82 F HA 0.457 4.979 4.527 -0.009 0.000 0.361 82 F C -0.414 175.660 175.800 0.456 0.000 1.161 82 F CA -0.859 57.343 58.000 0.335 0.000 1.198 82 F CB 0.038 39.151 39.000 0.188 0.000 1.424 82 F HN 0.695 nan 8.300 nan 0.000 0.517 83 Y N -0.660 119.857 120.300 0.362 0.000 4.490 83 Y HA -0.345 4.200 4.550 -0.009 0.000 0.233 83 Y C 0.244 176.330 175.900 0.310 0.000 1.101 83 Y CA -0.366 57.913 58.100 0.298 0.000 2.010 83 Y CB -2.588 36.022 38.460 0.251 0.000 1.622 83 Y HN 0.489 nan 8.280 nan 0.000 0.675 84 Y N 1.096 121.561 120.300 0.274 0.000 2.597 84 Y HA 0.159 4.702 4.550 -0.012 0.000 0.336 84 Y C 1.625 177.609 175.900 0.141 0.000 1.216 84 Y CA 0.372 58.590 58.100 0.196 0.000 1.463 84 Y CB 0.561 39.115 38.460 0.157 0.000 1.303 84 Y HN 0.129 nan 8.280 nan 0.000 0.576 85 R N 1.946 122.286 120.500 -0.266 0.000 2.210 85 R HA 0.048 4.382 4.340 -0.010 0.000 0.203 85 R C -0.448 175.631 176.300 -0.368 0.000 1.010 85 R CA 0.259 56.089 56.100 -0.450 0.000 1.008 85 R CB 0.080 29.835 30.300 -0.909 0.000 0.923 85 R HN 0.553 nan 8.270 nan 0.000 0.469 86 H N 0.159 119.142 119.070 -0.144 0.000 2.499 86 H HA 0.222 4.773 4.556 -0.007 0.000 0.340 86 H C -0.077 175.315 175.328 0.105 0.000 1.148 86 H CA -0.985 55.050 56.048 -0.020 0.000 1.215 86 H CB 1.065 30.798 29.762 -0.049 0.000 1.529 86 H HN -0.079 nan 8.280 nan 0.000 0.510 87 L N 2.861 124.206 121.223 0.203 0.000 2.540 87 L HA -0.005 4.329 4.340 -0.010 0.000 0.276 87 L C 0.375 177.269 176.870 0.041 0.000 1.212 87 L CA 0.466 55.395 54.840 0.149 0.000 0.893 87 L CB 0.044 42.239 42.059 0.227 0.000 1.138 87 L HN 0.360 nan 8.230 nan 0.000 0.491 88 I N 3.667 124.211 120.570 -0.042 0.000 2.312 88 I HA 0.198 4.363 4.170 -0.010 0.000 0.290 88 I C -0.201 175.908 176.117 -0.013 0.000 1.008 88 I CA -0.599 60.568 61.300 -0.222 0.000 1.226 88 I CB 0.564 38.234 38.000 -0.550 0.000 1.371 88 I HN 0.315 nan 8.210 nan 0.000 0.468 89 Y N 4.043 124.279 120.300 -0.107 0.000 2.330 89 Y HA 0.007 4.551 4.550 -0.010 0.000 0.341 89 Y C 1.527 177.372 175.900 -0.091 0.000 1.278 89 Y CA -0.635 57.419 58.100 -0.077 0.000 1.453 89 Y CB 0.224 38.656 38.460 -0.047 0.000 1.342 89 Y HN 0.548 nan 8.280 nan 0.000 0.590 90 D N 0.239 120.694 120.400 0.090 0.000 2.149 90 D HA -0.195 4.439 4.640 -0.010 0.000 0.198 90 D C 1.871 178.174 176.300 0.006 0.000 0.990 90 D CA 1.550 55.553 54.000 0.005 0.000 0.839 90 D CB -0.099 40.684 40.800 -0.029 0.000 0.948 90 D HN 0.782 nan 8.370 nan 0.000 0.460 91 E N 0.062 120.284 120.200 0.037 0.000 2.118 91 E HA -0.167 4.177 4.350 -0.010 0.000 0.195 91 E C 2.110 178.716 176.600 0.010 0.000 0.992 91 E CA 0.731 57.146 56.400 0.024 0.000 0.804 91 E CB -0.046 29.680 29.700 0.043 0.000 0.741 91 E HN 0.287 nan 8.360 nan 0.000 0.458 92 I N 0.464 121.035 120.570 0.001 0.000 2.277 92 I HA -0.233 3.931 4.170 -0.010 0.000 0.243 92 I C 2.317 178.408 176.117 -0.043 0.000 1.094 92 I CA 0.589 61.874 61.300 -0.024 0.000 1.393 92 I CB -0.131 37.828 38.000 -0.069 0.000 1.078 92 I HN 0.173 nan 8.210 nan 0.000 0.417 93 L N 0.124 121.301 121.223 -0.076 0.000 2.079 93 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 93 L C 2.206 179.032 176.870 -0.073 0.000 1.081 93 L CA 1.490 56.270 54.840 -0.099 0.000 0.752 93 L CB -0.633 41.354 42.059 -0.120 0.000 0.896 93 L HN 0.340 nan 8.230 nan 0.000 0.433 94 Q N -0.300 119.470 119.800 -0.049 0.000 2.482 94 Q HA -0.005 4.329 4.340 -0.010 0.000 0.209 94 Q C 2.142 178.129 176.000 -0.023 0.000 0.961 94 Q CA 0.325 56.104 55.803 -0.040 0.000 0.945 94 Q CB 0.116 28.835 28.738 -0.032 0.000 1.012 94 Q HN 0.553 nan 8.270 nan 0.000 0.515 95 L N -0.028 121.187 121.223 -0.012 0.000 2.275 95 L HA -0.008 4.326 4.340 -0.010 0.000 0.215 95 L C 0.907 177.782 176.870 0.009 0.000 1.119 95 L CA -0.058 54.785 54.840 0.005 0.000 0.790 95 L CB -0.126 41.945 42.059 0.020 0.000 0.919 95 L HN 0.049 nan 8.230 nan 0.000 0.443 96 A N -0.096 122.722 122.820 -0.003 0.000 2.279 96 A HA 0.411 4.725 4.320 -0.010 0.000 0.306 96 A C -1.696 175.884 177.584 -0.006 0.000 1.300 96 A CA -1.286 50.754 52.037 0.005 0.000 0.925 96 A CB 0.317 19.313 19.000 -0.006 0.000 1.152 96 A HN -0.055 nan 8.150 nan 0.000 0.544 97 P HA -0.116 nan 4.420 nan 0.000 0.218 97 P C 1.214 178.517 177.300 0.005 0.000 1.149 97 P CA 1.793 64.897 63.100 0.007 0.000 0.817 97 P CB 0.344 32.056 31.700 0.019 0.000 0.785 98 A N -1.448 121.384 122.820 0.021 0.000 2.275 98 A HA 0.527 4.841 4.320 -0.010 0.000 0.212 98 A C 1.175 178.748 177.584 -0.018 0.000 1.201 98 A CA 0.689 52.748 52.037 0.037 0.000 0.843 98 A CB -0.954 18.105 19.000 0.098 0.000 0.873 98 A HN 0.316 nan 8.150 nan 0.000 0.492 99 G N -1.477 107.269 108.800 -0.089 0.000 2.587 99 G HA2 0.417 4.371 3.960 -0.010 0.000 0.212 99 G HA3 0.417 4.371 3.960 -0.010 0.000 0.212 99 G C -0.170 174.527 174.900 -0.338 0.000 1.327 99 G CA -0.428 44.535 45.100 -0.229 0.000 0.898 99 G HN 1.843 nan 8.290 nan 0.000 0.551 100 A N -1.076 121.390 122.820 -0.591 0.000 2.486 100 A HA 0.908 5.222 4.320 -0.010 0.000 0.300 100 A C -1.105 175.967 177.584 -0.853 0.000 1.048 100 A CA -0.386 51.317 52.037 -0.558 0.000 0.696 100 A CB 1.237 20.035 19.000 -0.335 0.000 1.278 100 A HN 1.536 nan 8.150 nan 0.000 0.405 101 F N 0.697 120.402 119.950 -0.409 0.000 2.588 101 F HA 0.643 5.165 4.527 -0.009 0.000 0.314 101 F C 0.137 175.781 175.800 -0.259 0.000 1.069 101 F CA -0.583 57.226 58.000 -0.317 0.000 0.931 101 F CB 2.608 41.444 39.000 -0.274 0.000 1.260 101 F HN 0.651 nan 8.300 nan 0.000 0.465 102 N N 1.298 119.923 118.700 -0.126 0.000 2.225 102 N HA 0.593 5.327 4.740 -0.010 0.000 0.298 102 N C -2.159 173.380 175.510 0.048 0.000 1.076 102 N CA -0.588 52.391 53.050 -0.118 0.000 0.792 102 N CB 1.830 40.139 38.487 -0.298 0.000 1.498 102 N HN 0.595 nan 8.380 nan 0.000 0.474 103 L N 2.855 124.267 121.223 0.315 0.000 2.272 103 L HA 0.519 4.853 4.340 -0.010 0.000 0.289 103 L C -1.212 175.987 176.870 0.548 0.000 1.032 103 L CA -0.360 54.751 54.840 0.452 0.000 0.810 103 L CB 0.537 42.948 42.059 0.586 0.000 1.205 103 L HN 0.797 nan 8.230 nan 0.000 0.422 104 H N 2.637 121.956 119.070 0.415 0.000 2.600 104 H HA 0.603 5.153 4.556 -0.010 0.000 0.357 104 H C 0.315 175.866 175.328 0.372 0.000 1.106 104 H CA -0.329 55.953 56.048 0.391 0.000 1.193 104 H CB 2.009 31.981 29.762 0.349 0.000 1.594 104 H HN 0.701 nan 8.280 nan 0.000 0.526 105 G N 3.416 112.198 108.800 -0.030 0.000 3.541 105 G HA2 0.374 4.328 3.960 -0.010 0.000 0.253 105 G HA3 0.374 4.328 3.960 -0.010 0.000 0.253 105 G C -0.666 174.214 174.900 -0.033 0.000 1.017 105 G CA 0.406 45.542 45.100 0.061 0.000 1.832 105 G HN 0.683 nan 8.290 nan 0.000 0.649 106 S N -0.610 115.157 115.700 0.112 0.000 2.656 106 S HA 0.493 4.957 4.470 -0.010 0.000 0.273 106 S C -0.469 174.282 174.600 0.253 0.000 1.168 106 S CA -0.905 57.416 58.200 0.202 0.000 0.817 106 S CB 1.037 64.443 63.200 0.343 0.000 1.146 106 S HN 0.058 nan 8.310 nan 0.000 0.475 107 L N 2.040 123.391 121.223 0.214 0.000 2.391 107 L HA 0.308 4.642 4.340 -0.010 0.000 0.249 107 L C -0.269 176.714 176.870 0.188 0.000 1.308 107 L CA -0.372 54.578 54.840 0.183 0.000 1.209 107 L CB -0.668 41.480 42.059 0.148 0.000 1.401 107 L HN 0.504 nan 8.230 nan 0.000 0.416 108 L N 3.928 125.264 121.223 0.189 0.000 2.543 108 L HA 0.014 4.348 4.340 -0.010 0.000 0.285 108 L C -0.869 176.042 176.870 0.068 0.000 1.236 108 L CA -0.840 54.064 54.840 0.107 0.000 0.871 108 L CB 0.373 42.450 42.059 0.030 0.000 1.121 108 L HN 0.300 nan 8.230 nan 0.000 0.501 109 P HA 0.006 nan 4.420 nan 0.000 0.249 109 P C -0.295 177.015 177.300 0.016 0.000 1.229 109 P CA 0.243 63.338 63.100 -0.008 0.000 0.788 109 P CB 0.264 31.945 31.700 -0.031 0.000 1.072 110 K N 0.430 120.877 120.400 0.079 0.000 2.326 110 K HA 0.047 4.361 4.320 -0.010 0.000 0.275 110 K C 0.268 177.012 176.600 0.240 0.000 1.018 110 K CA -0.492 55.853 56.287 0.096 0.000 0.962 110 K CB -0.306 32.300 32.500 0.176 0.000 0.953 110 K HN 0.093 nan 8.250 nan 0.000 0.475 111 Y N -1.064 119.378 120.300 0.238 0.000 3.689 111 Y HA -0.306 4.238 4.550 -0.010 0.000 0.221 111 Y C 0.497 176.599 175.900 0.337 0.000 1.247 111 Y CA 0.351 58.631 58.100 0.299 0.000 1.671 111 Y CB -1.848 36.705 38.460 0.155 0.000 1.521 111 Y HN 0.486 nan 8.280 nan 0.000 0.632 112 R N 0.551 121.180 120.500 0.215 0.000 2.811 112 R HA 0.323 4.657 4.340 -0.010 0.000 0.265 112 R C 1.284 177.700 176.300 0.193 0.000 1.026 112 R CA 1.066 57.189 56.100 0.039 0.000 1.142 112 R CB 0.120 30.367 30.300 -0.089 0.000 1.027 112 R HN 0.596 nan 8.270 nan 0.000 0.465 113 G N 0.778 109.674 108.800 0.160 0.000 2.482 113 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.214 113 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.214 113 G C -0.980 174.118 174.900 0.330 0.000 1.271 113 G CA -0.776 44.449 45.100 0.208 0.000 0.944 113 G HN 0.440 nan 8.290 nan 0.000 0.568 114 R N 0.325 121.014 120.500 0.314 0.000 2.531 114 R HA 0.652 4.986 4.340 -0.010 0.000 0.273 114 R C 1.177 177.733 176.300 0.426 0.000 1.070 114 R CA 0.453 56.743 56.100 0.316 0.000 1.112 114 R CB 0.032 30.510 30.300 0.296 0.000 1.049 114 R HN 2.463 nan 8.270 nan 0.000 0.508 115 A N 1.955 124.958 122.820 0.305 0.000 2.704 115 A HA -0.123 4.191 4.320 -0.010 0.000 0.299 115 A C -1.034 176.726 177.584 0.293 0.000 1.507 115 A CA 0.694 52.892 52.037 0.267 0.000 0.776 115 A CB -1.377 17.730 19.000 0.178 0.000 1.027 115 A HN 0.636 nan 8.150 nan 0.000 0.475 116 P HA -0.127 nan 4.420 nan 0.000 0.220 116 P C 1.589 178.879 177.300 -0.018 0.000 1.148 116 P CA 1.138 64.332 63.100 0.155 0.000 0.803 116 P CB 0.037 31.788 31.700 0.086 0.000 0.782 117 L N 0.949 122.173 121.223 0.002 0.000 1.990 117 L HA -0.160 4.174 4.340 -0.010 0.000 0.213 117 L C 1.967 178.708 176.870 -0.215 0.000 1.072 117 L CA 2.080 56.865 54.840 -0.090 0.000 0.755 117 L CB -1.382 40.656 42.059 -0.036 0.000 0.889 117 L HN -0.106 nan 8.230 nan 0.000 0.432 118 N N -1.426 117.132 118.700 -0.237 0.000 2.250 118 N HA -0.164 4.570 4.740 -0.010 0.000 0.181 118 N C 1.782 177.111 175.510 -0.301 0.000 1.017 118 N CA 1.610 54.444 53.050 -0.361 0.000 0.866 118 N CB -0.436 37.790 38.487 -0.434 0.000 0.985 118 N HN 0.497 nan 8.380 nan 0.000 0.429 119 W N 2.038 123.203 121.300 -0.226 0.000 2.363 119 W HA -0.134 4.519 4.660 -0.011 0.000 0.296 119 W C 2.461 178.736 176.519 -0.406 0.000 1.212 119 W CA 0.763 57.942 57.345 -0.278 0.000 1.260 119 W CB -0.398 28.875 29.460 -0.311 0.000 1.131 119 W HN -0.101 nan 8.180 nan 0.000 0.530 120 V N -1.413 118.275 119.914 -0.377 0.000 2.515 120 V HA -0.231 3.883 4.120 -0.010 0.000 0.250 120 V C 1.701 177.656 176.094 -0.232 0.000 1.058 120 V CA 1.538 63.531 62.300 -0.512 0.000 1.064 120 V CB -1.075 30.399 31.823 -0.581 0.000 0.675 120 V HN 0.256 nan 8.190 nan 0.000 0.461 121 L N -0.150 120.947 121.223 -0.210 0.000 2.044 121 L HA -0.056 4.278 4.340 -0.010 0.000 0.205 121 L C 2.738 179.526 176.870 -0.136 0.000 1.075 121 L CA 1.330 56.064 54.840 -0.177 0.000 0.747 121 L CB -0.599 41.324 42.059 -0.228 0.000 0.903 121 L HN 0.211 nan 8.230 nan 0.000 0.435 122 V N 0.271 120.106 119.914 -0.133 0.000 2.324 122 V HA -0.296 3.818 4.120 -0.010 0.000 0.250 122 V C 1.757 177.856 176.094 0.008 0.000 1.060 122 V CA 1.872 64.124 62.300 -0.081 0.000 1.042 122 V CB -0.616 31.155 31.823 -0.086 0.000 0.650 122 V HN 0.512 nan 8.190 nan 0.000 0.450 123 N N -0.069 118.666 118.700 0.058 0.000 2.398 123 N HA 0.125 4.859 4.740 -0.010 0.000 0.188 123 N C 1.389 176.931 175.510 0.054 0.000 1.122 123 N CA 0.915 54.024 53.050 0.098 0.000 0.866 123 N CB 0.487 39.086 38.487 0.187 0.000 0.970 123 N HN 0.581 nan 8.380 nan 0.000 0.462 124 G N 0.851 109.654 108.800 0.005 0.000 2.198 124 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.260 124 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.260 124 G C -0.167 174.739 174.900 0.009 0.000 1.025 124 G CA -0.098 45.004 45.100 0.003 0.000 0.769 124 G HN 0.210 nan 8.290 nan 0.000 0.507 125 E N -0.009 120.187 120.200 -0.007 0.000 2.418 125 E HA 0.249 4.593 4.350 -0.010 0.000 0.261 125 E C 1.651 178.243 176.600 -0.014 0.000 1.070 125 E CA 0.816 57.215 56.400 -0.002 0.000 0.931 125 E CB 0.595 30.270 29.700 -0.041 0.000 0.954 125 E HN 0.547 nan 8.360 nan 0.000 0.439 126 T N -1.661 112.896 114.554 0.005 0.000 3.069 126 T HA 0.116 4.460 4.350 -0.010 0.000 0.252 126 T C 0.354 175.055 174.700 0.001 0.000 1.053 126 T CA -0.216 61.886 62.100 0.003 0.000 0.964 126 T CB 0.066 68.943 68.868 0.015 0.000 1.005 126 T HN 0.533 nan 8.240 nan 0.000 0.532 127 E N -0.776 119.424 120.200 -0.000 0.000 2.413 127 E HA 0.654 4.998 4.350 -0.010 0.000 0.277 127 E C -1.011 175.582 176.600 -0.012 0.000 0.958 127 E CA -1.007 55.395 56.400 0.003 0.000 0.779 127 E CB 1.898 31.613 29.700 0.025 0.000 1.278 127 E HN -0.013 nan 8.360 nan 0.000 0.456 128 T N -0.361 114.188 114.554 -0.009 0.000 2.606 128 T HA 0.830 5.174 4.350 -0.010 0.000 0.289 128 T C -0.927 173.791 174.700 0.030 0.000 1.113 128 T CA -0.006 62.089 62.100 -0.009 0.000 1.106 128 T CB 1.373 70.197 68.868 -0.073 0.000 1.611 128 T HN 1.055 nan 8.240 nan 0.000 0.471 129 G N -0.364 108.464 108.800 0.045 0.000 2.342 129 G HA2 0.525 4.479 3.960 -0.010 0.000 0.297 129 G HA3 0.525 4.479 3.960 -0.010 0.000 0.297 129 G C -1.522 173.435 174.900 0.095 0.000 1.313 129 G CA 0.138 45.280 45.100 0.069 0.000 0.830 129 G HN 1.525 nan 8.290 nan 0.000 0.506 130 V N -2.727 117.254 119.914 0.112 0.000 2.823 130 V HA 0.972 5.086 4.120 -0.010 0.000 0.312 130 V C -0.424 175.781 176.094 0.185 0.000 1.072 130 V CA -0.689 61.701 62.300 0.150 0.000 0.937 130 V CB 1.532 33.424 31.823 0.115 0.000 1.013 130 V HN 1.015 nan 8.190 nan 0.000 0.430 131 T N 5.038 119.749 114.554 0.261 0.000 2.916 131 T HA 0.651 4.995 4.350 -0.010 0.000 0.298 131 T C -1.056 173.848 174.700 0.340 0.000 1.031 131 T CA -0.280 61.991 62.100 0.286 0.000 0.993 131 T CB 1.636 70.694 68.868 0.316 0.000 1.045 131 T HN 0.847 nan 8.240 nan 0.000 0.454 132 L N 4.621 126.016 121.223 0.286 0.000 2.296 132 L HA 0.713 5.047 4.340 -0.010 0.000 0.286 132 L C -0.543 176.519 176.870 0.320 0.000 1.023 132 L CA -0.026 54.980 54.840 0.277 0.000 0.812 132 L CB 0.403 42.591 42.059 0.216 0.000 1.223 132 L HN 0.933 nan 8.230 nan 0.000 0.421 133 H N 2.244 121.482 119.070 0.279 0.000 3.008 133 H HA 0.648 5.198 4.556 -0.011 0.000 0.354 133 H C -0.931 174.519 175.328 0.204 0.000 1.252 133 H CA -1.196 54.985 56.048 0.222 0.000 1.117 133 H CB 0.835 30.675 29.762 0.131 0.000 1.857 133 H HN 0.368 nan 8.280 nan 0.000 0.547 134 R N 1.336 121.934 120.500 0.162 0.000 2.489 134 R HA 0.094 4.428 4.340 -0.010 0.000 0.287 134 R C -0.408 175.870 176.300 -0.036 0.000 1.053 134 R CA -0.173 55.860 56.100 -0.112 0.000 1.036 134 R CB 0.381 30.622 30.300 -0.099 0.000 0.966 134 R HN 0.830 nan 8.270 nan 0.000 0.432 135 M N 4.363 123.836 119.600 -0.211 0.000 2.108 135 M HA 0.209 4.683 4.480 -0.010 0.000 0.354 135 M C -0.401 175.846 176.300 -0.089 0.000 1.229 135 M CA -0.434 54.794 55.300 -0.120 0.000 1.081 135 M CB 0.824 33.306 32.600 -0.198 0.000 1.606 135 M HN 0.439 nan 8.290 nan 0.000 0.467 136 V N 2.086 121.991 119.914 -0.015 0.000 3.119 136 V HA 0.541 4.655 4.120 -0.010 0.000 0.311 136 V C 0.676 176.758 176.094 -0.020 0.000 1.259 136 V CA -0.776 61.506 62.300 -0.031 0.000 1.067 136 V CB 1.591 33.401 31.823 -0.023 0.000 1.123 136 V HN 0.961 nan 8.190 nan 0.000 0.463 137 K N -0.141 120.241 120.400 -0.029 0.000 2.057 137 K HA 0.029 4.343 4.320 -0.010 0.000 0.207 137 K C 0.990 177.581 176.600 -0.015 0.000 1.049 137 K CA 1.088 57.359 56.287 -0.026 0.000 0.931 137 K CB -0.015 32.457 32.500 -0.048 0.000 0.714 137 K HN 0.671 nan 8.250 nan 0.000 0.440 138 R N 0.971 121.458 120.500 -0.023 0.000 2.347 138 R HA 0.196 4.530 4.340 -0.010 0.000 0.304 138 R C -0.552 175.739 176.300 -0.015 0.000 1.072 138 R CA -0.323 55.762 56.100 -0.026 0.000 0.980 138 R CB 1.232 31.506 30.300 -0.043 0.000 0.986 138 R HN 0.204 nan 8.270 nan 0.000 0.448 139 A N 3.127 125.943 122.820 -0.007 0.000 2.546 139 A HA 0.015 4.329 4.320 -0.010 0.000 0.243 139 A C 0.133 177.683 177.584 -0.056 0.000 1.063 139 A CA 0.029 52.069 52.037 0.005 0.000 0.757 139 A CB 0.068 19.079 19.000 0.019 0.000 0.991 139 A HN 0.944 nan 8.150 nan 0.000 0.503 140 D N 0.121 120.495 120.400 -0.042 0.000 2.945 140 D HA -0.233 4.402 4.640 -0.010 0.000 0.225 140 D C 0.728 176.766 176.300 -0.436 0.000 1.158 140 D CA 1.570 55.398 54.000 -0.286 0.000 0.805 140 D CB -1.453 39.070 40.800 -0.462 0.000 1.098 140 D HN 0.928 nan 8.370 nan 0.000 0.426 141 A N -0.437 122.236 122.820 -0.245 0.000 2.382 141 A HA 0.527 4.841 4.320 -0.010 0.000 0.228 141 A C 1.411 178.914 177.584 -0.136 0.000 1.217 141 A CA 0.784 52.709 52.037 -0.187 0.000 0.923 141 A CB 0.528 19.467 19.000 -0.103 0.000 0.979 141 A HN 0.301 nan 8.150 nan 0.000 0.515 142 G N -0.479 108.286 108.800 -0.058 0.000 2.616 142 G HA2 0.497 4.451 3.960 -0.010 0.000 0.268 142 G HA3 0.497 4.451 3.960 -0.010 0.000 0.268 142 G C 0.394 175.340 174.900 0.076 0.000 1.213 142 G CA 0.095 45.234 45.100 0.065 0.000 0.926 142 G HN 0.759 nan 8.290 nan 0.000 0.523 143 A N -0.492 122.376 122.820 0.080 0.000 2.498 143 A HA 0.410 4.724 4.320 -0.010 0.000 0.239 143 A C 0.439 178.119 177.584 0.159 0.000 1.068 143 A CA -0.109 51.979 52.037 0.085 0.000 0.766 143 A CB -0.039 19.000 19.000 0.066 0.000 1.003 143 A HN 0.549 nan 8.150 nan 0.000 0.497 144 I N 2.664 123.318 120.570 0.140 0.000 2.441 144 I HA 0.160 4.324 4.170 -0.010 0.000 0.287 144 I C 1.252 177.475 176.117 0.177 0.000 1.049 144 I CA -0.087 61.323 61.300 0.184 0.000 1.381 144 I CB 1.491 39.572 38.000 0.135 0.000 1.409 144 I HN 0.615 nan 8.210 nan 0.000 0.523 145 V N 2.863 122.904 119.914 0.213 0.000 3.523 145 V HA 0.616 4.730 4.120 -0.010 0.000 0.255 145 V C 0.530 176.705 176.094 0.135 0.000 1.226 145 V CA 0.411 62.818 62.300 0.178 0.000 1.092 145 V CB 0.211 32.164 31.823 0.216 0.000 0.817 145 V HN 0.740 nan 8.190 nan 0.000 0.458 146 A N -0.165 122.742 122.820 0.145 0.000 2.605 146 A HA 0.787 5.101 4.320 -0.010 0.000 0.294 146 A C -1.166 176.497 177.584 0.132 0.000 1.062 146 A CA -0.399 51.708 52.037 0.116 0.000 0.682 146 A CB 1.880 20.936 19.000 0.094 0.000 1.278 146 A HN 0.426 nan 8.150 nan 0.000 0.410 147 Q N 0.227 120.093 119.800 0.109 0.000 2.386 147 Q HA 0.628 4.962 4.340 -0.010 0.000 0.274 147 Q C -2.511 173.542 176.000 0.089 0.000 1.011 147 Q CA -0.674 55.197 55.803 0.114 0.000 0.867 147 Q CB 2.198 31.005 28.738 0.115 0.000 1.409 147 Q HN 1.041 nan 8.270 nan 0.000 0.395 148 L N 2.799 124.074 121.223 0.087 0.000 2.410 148 L HA 0.614 4.948 4.340 -0.010 0.000 0.270 148 L C -1.350 175.560 176.870 0.066 0.000 0.983 148 L CA -0.211 54.670 54.840 0.068 0.000 0.822 148 L CB 1.930 44.024 42.059 0.058 0.000 1.285 148 L HN 0.723 nan 8.230 nan 0.000 0.409 149 R N 4.800 125.334 120.500 0.056 0.000 2.457 149 R HA 0.824 5.158 4.340 -0.010 0.000 0.284 149 R C -0.900 175.423 176.300 0.039 0.000 1.024 149 R CA -0.504 55.627 56.100 0.051 0.000 1.025 149 R CB 0.947 31.276 30.300 0.048 0.000 1.063 149 R HN 0.792 nan 8.270 nan 0.000 0.493 150 I N -0.064 120.525 120.570 0.032 0.000 2.769 150 I HA 0.624 4.788 4.170 -0.010 0.000 0.298 150 I C -0.752 175.373 176.117 0.013 0.000 1.128 150 I CA -1.260 60.053 61.300 0.022 0.000 1.031 150 I CB 2.302 40.313 38.000 0.019 0.000 1.235 150 I HN 0.656 nan 8.210 nan 0.000 0.423 151 A N 5.995 128.822 122.820 0.012 0.000 2.388 151 A HA 0.674 4.988 4.320 -0.010 0.000 0.257 151 A C -0.288 177.292 177.584 -0.005 0.000 1.095 151 A CA -0.318 51.722 52.037 0.006 0.000 0.791 151 A CB 0.208 19.214 19.000 0.009 0.000 1.029 151 A HN 0.691 nan 8.150 nan 0.000 0.489 152 I N 1.993 122.555 120.570 -0.013 0.000 2.321 152 I HA 0.428 4.593 4.170 -0.010 0.000 0.291 152 I C 0.756 176.863 176.117 -0.016 0.000 0.998 152 I CA -0.183 61.101 61.300 -0.027 0.000 1.227 152 I CB 1.545 39.517 38.000 -0.047 0.000 1.368 152 I HN 0.719 nan 8.210 nan 0.000 0.466 153 A N 8.012 130.823 122.820 -0.015 0.000 2.322 153 A HA 0.504 4.818 4.320 -0.010 0.000 0.269 153 A C -1.783 175.799 177.584 -0.003 0.000 1.094 153 A CA -1.342 50.693 52.037 -0.004 0.000 0.807 153 A CB 0.150 19.150 19.000 -0.001 0.000 1.047 153 A HN 0.543 nan 8.150 nan 0.000 0.487 154 P HA -0.134 nan 4.420 nan 0.000 0.219 154 P C 0.362 177.687 177.300 0.041 0.000 1.146 154 P CA 1.613 64.731 63.100 0.030 0.000 0.808 154 P CB 0.099 31.820 31.700 0.036 0.000 0.779 155 D N -2.534 117.881 120.400 0.025 0.000 2.339 155 D HA -0.013 4.621 4.640 -0.010 0.000 0.217 155 D C 0.119 176.413 176.300 -0.009 0.000 1.050 155 D CA 0.011 54.025 54.000 0.024 0.000 0.856 155 D CB -0.848 39.968 40.800 0.026 0.000 0.922 155 D HN 0.039 nan 8.370 nan 0.000 0.518 156 D N 0.968 121.352 120.400 -0.027 0.000 2.443 156 D HA 0.201 4.835 4.640 -0.010 0.000 0.239 156 D C 0.908 177.152 176.300 -0.093 0.000 1.136 156 D CA 0.092 54.059 54.000 -0.056 0.000 0.879 156 D CB 1.252 42.014 40.800 -0.063 0.000 1.195 156 D HN 0.349 nan 8.370 nan 0.000 0.443 157 I N -2.211 118.291 120.570 -0.113 0.000 3.294 157 I HA 0.589 4.753 4.170 -0.010 0.000 0.311 157 I C 1.192 177.175 176.117 -0.223 0.000 1.111 157 I CA -1.088 60.117 61.300 -0.157 0.000 0.976 157 I CB 1.511 39.442 38.000 -0.115 0.000 1.260 157 I HN 0.247 nan 8.210 nan 0.000 0.474 158 A N 1.175 123.798 122.820 -0.329 0.000 1.892 158 A HA -0.205 4.109 4.320 -0.010 0.000 0.218 158 A C 2.046 179.371 177.584 -0.430 0.000 1.188 158 A CA 2.461 54.152 52.037 -0.577 0.000 0.631 158 A CB -0.891 17.436 19.000 -1.121 0.000 0.822 158 A HN 0.794 nan 8.150 nan 0.000 0.447 159 I N 0.310 120.737 120.570 -0.238 0.000 2.315 159 I HA -0.167 3.997 4.170 -0.010 0.000 0.248 159 I C 2.661 178.587 176.117 -0.318 0.000 1.117 159 I CA 2.435 63.605 61.300 -0.216 0.000 1.404 159 I CB -0.464 37.381 38.000 -0.258 0.000 1.071 159 I HN 0.529 nan 8.210 nan 0.000 0.419 160 T N -1.515 112.932 114.554 -0.178 0.000 2.857 160 T HA -0.150 4.194 4.350 -0.010 0.000 0.266 160 T C 1.915 176.563 174.700 -0.086 0.000 1.048 160 T CA 1.277 63.327 62.100 -0.083 0.000 1.139 160 T CB -0.808 68.041 68.868 -0.031 0.000 0.874 160 T HN 0.272 nan 8.240 nan 0.000 0.455 161 L N 1.149 122.303 121.223 -0.115 0.000 2.093 161 L HA 0.080 4.414 4.340 -0.010 0.000 0.208 161 L C 2.445 179.266 176.870 -0.082 0.000 1.085 161 L CA 1.905 56.687 54.840 -0.098 0.000 0.755 161 L CB -1.112 40.871 42.059 -0.127 0.000 0.904 161 L HN 0.480 nan 8.230 nan 0.000 0.435 162 H N -1.188 117.771 119.070 -0.184 0.000 2.319 162 H HA -0.217 4.333 4.556 -0.010 0.000 0.299 162 H C 2.159 177.430 175.328 -0.096 0.000 1.092 162 H CA 2.541 58.530 56.048 -0.098 0.000 1.302 162 H CB -0.254 29.496 29.762 -0.020 0.000 1.373 162 H HN 0.601 nan 8.280 nan 0.000 0.497 163 H N -0.201 118.757 119.070 -0.186 0.000 2.353 163 H HA -0.055 4.495 4.556 -0.010 0.000 0.300 163 H C 2.208 177.208 175.328 -0.547 0.000 1.090 163 H CA 1.165 56.962 56.048 -0.418 0.000 1.327 163 H CB 0.180 29.776 29.762 -0.277 0.000 1.383 163 H HN 0.342 nan 8.280 nan 0.000 0.508 164 K N 0.548 120.852 120.400 -0.159 0.000 2.057 164 K HA -0.125 4.189 4.320 -0.010 0.000 0.207 164 K C 2.108 178.653 176.600 -0.091 0.000 1.049 164 K CA 1.004 57.237 56.287 -0.091 0.000 0.931 164 K CB -0.056 32.430 32.500 -0.024 0.000 0.714 164 K HN 0.225 nan 8.250 nan 0.000 0.440 165 L N 0.471 121.622 121.223 -0.120 0.000 2.046 165 L HA -0.253 4.081 4.340 -0.010 0.000 0.208 165 L C 2.613 179.406 176.870 -0.129 0.000 1.077 165 L CA 0.987 55.773 54.840 -0.091 0.000 0.747 165 L CB -0.479 41.539 42.059 -0.068 0.000 0.896 165 L HN 0.316 nan 8.230 nan 0.000 0.432 166 C N -1.055 118.095 119.300 -0.251 0.000 2.429 166 C HA -0.179 4.275 4.460 -0.010 0.000 0.277 166 C C 2.614 177.564 174.990 -0.066 0.000 1.262 166 C CA 0.677 59.562 59.018 -0.222 0.000 1.733 166 C CB -1.211 26.344 27.740 -0.309 0.000 2.010 166 C HN 0.523 nan 8.230 nan 0.000 0.483 167 H N 0.562 119.588 119.070 -0.072 0.000 2.319 167 H HA -0.114 4.436 4.556 -0.010 0.000 0.299 167 H C 2.432 177.731 175.328 -0.047 0.000 1.092 167 H CA 1.337 57.352 56.048 -0.055 0.000 1.302 167 H CB -0.112 29.629 29.762 -0.036 0.000 1.373 167 H HN 0.510 nan 8.280 nan 0.000 0.497 168 A N 1.194 124.064 122.820 0.085 0.000 1.902 168 A HA -0.144 4.170 4.320 -0.010 0.000 0.217 168 A C 2.565 180.163 177.584 0.024 0.000 1.181 168 A CA 1.392 53.456 52.037 0.046 0.000 0.623 168 A CB -0.947 18.075 19.000 0.037 0.000 0.818 168 A HN 0.476 nan 8.150 nan 0.000 0.443 169 A N -0.229 122.592 122.820 0.001 0.000 1.908 169 A HA -0.201 4.113 4.320 -0.010 0.000 0.218 169 A C 2.254 179.809 177.584 -0.048 0.000 1.181 169 A CA 1.881 53.908 52.037 -0.016 0.000 0.627 169 A CB -0.526 18.442 19.000 -0.053 0.000 0.818 169 A HN 0.583 nan 8.150 nan 0.000 0.445 170 R N -0.512 119.958 120.500 -0.051 0.000 2.073 170 R HA -0.181 4.153 4.340 -0.010 0.000 0.234 170 R C 2.381 178.649 176.300 -0.053 0.000 1.134 170 R CA 1.844 57.901 56.100 -0.071 0.000 0.952 170 R CB -0.345 29.926 30.300 -0.048 0.000 0.850 170 R HN 0.692 nan 8.270 nan 0.000 0.433 171 Q N 0.443 120.229 119.800 -0.023 0.000 2.050 171 Q HA -0.204 4.130 4.340 -0.010 0.000 0.202 171 Q C 2.341 178.334 176.000 -0.010 0.000 0.980 171 Q CA 1.740 57.533 55.803 -0.016 0.000 0.840 171 Q CB -0.212 28.525 28.738 -0.002 0.000 0.898 171 Q HN 0.413 nan 8.270 nan 0.000 0.424 172 L N 0.641 121.866 121.223 0.002 0.000 2.012 172 L HA -0.224 4.110 4.340 -0.010 0.000 0.210 172 L C 2.174 179.044 176.870 -0.001 0.000 1.073 172 L CA 1.196 56.046 54.840 0.017 0.000 0.748 172 L CB -0.159 41.927 42.059 0.044 0.000 0.891 172 L HN 0.226 nan 8.230 nan 0.000 0.431 173 L N -0.503 120.701 121.223 -0.032 0.000 2.056 173 L HA -0.212 4.122 4.340 -0.010 0.000 0.207 173 L C 2.533 179.360 176.870 -0.071 0.000 1.078 173 L CA 1.468 56.266 54.840 -0.069 0.000 0.749 173 L CB -0.596 41.371 42.059 -0.153 0.000 0.901 173 L HN 0.321 nan 8.230 nan 0.000 0.433 174 E N -0.222 119.940 120.200 -0.064 0.000 2.153 174 E HA -0.262 4.082 4.350 -0.010 0.000 0.194 174 E C 2.195 178.781 176.600 -0.023 0.000 0.988 174 E CA 1.068 57.440 56.400 -0.047 0.000 0.811 174 E CB -0.043 29.631 29.700 -0.044 0.000 0.746 174 E HN 0.573 nan 8.360 nan 0.000 0.466 175 Q N -0.525 119.266 119.800 -0.014 0.000 2.187 175 Q HA -0.044 4.290 4.340 -0.010 0.000 0.199 175 Q C 1.650 177.652 176.000 0.003 0.000 0.957 175 Q CA 1.341 57.145 55.803 0.001 0.000 0.857 175 Q CB 0.386 29.130 28.738 0.010 0.000 0.929 175 Q HN 0.165 nan 8.270 nan 0.000 0.453 176 T N 0.138 114.689 114.554 -0.005 0.000 3.034 176 T HA 0.143 4.487 4.350 -0.010 0.000 0.248 176 T C 1.766 176.454 174.700 -0.020 0.000 1.040 176 T CA -0.084 62.013 62.100 -0.005 0.000 1.107 176 T CB 0.158 69.028 68.868 0.004 0.000 0.932 176 T HN 0.081 nan 8.240 nan 0.000 0.474 177 L N 1.205 122.415 121.223 -0.023 0.000 2.079 177 L HA -0.063 4.271 4.340 -0.010 0.000 0.210 177 L C -0.693 176.210 176.870 0.055 0.000 1.081 177 L CA 1.467 56.320 54.840 0.021 0.000 0.752 177 L CB -1.451 40.583 42.059 -0.041 0.000 0.896 177 L HN 0.191 nan 8.230 nan 0.000 0.433 178 P HA -0.153 nan 4.420 nan 0.000 0.217 178 P C 1.472 178.486 177.300 -0.476 0.000 1.150 178 P CA 1.648 64.580 63.100 -0.280 0.000 0.832 178 P CB 0.017 31.636 31.700 -0.136 0.000 0.787 179 A N -0.674 122.052 122.820 -0.157 0.000 1.933 179 A HA -0.167 4.147 4.320 -0.010 0.000 0.218 179 A C 2.185 179.748 177.584 -0.034 0.000 1.175 179 A CA 1.355 53.362 52.037 -0.050 0.000 0.628 179 A CB -1.604 17.410 19.000 0.024 0.000 0.814 179 A HN 0.112 nan 8.150 nan 0.000 0.444 180 I N -0.669 119.883 120.570 -0.030 0.000 2.226 180 I HA -0.248 3.916 4.170 -0.010 0.000 0.245 180 I C 2.531 178.682 176.117 0.057 0.000 1.100 180 I CA 1.709 63.022 61.300 0.022 0.000 1.374 180 I CB -0.223 37.758 38.000 -0.032 0.000 1.057 180 I HN 0.339 nan 8.210 nan 0.000 0.413 181 K N 0.465 120.838 120.400 -0.045 0.000 2.147 181 K HA -0.184 4.130 4.320 -0.010 0.000 0.205 181 K C 1.721 178.292 176.600 -0.049 0.000 1.049 181 K CA 1.515 57.686 56.287 -0.193 0.000 0.936 181 K CB -0.107 32.125 32.500 -0.448 0.000 0.722 181 K HN 0.519 nan 8.250 nan 0.000 0.446 182 H N -1.780 117.296 119.070 0.010 0.000 2.539 182 H HA 0.123 4.673 4.556 -0.010 0.000 0.267 182 H C 0.844 176.190 175.328 0.030 0.000 0.982 182 H CA 0.023 56.078 56.048 0.011 0.000 1.146 182 H CB 0.654 30.425 29.762 0.016 0.000 1.382 182 H HN 0.493 nan 8.280 nan 0.000 0.577 183 G N 2.041 110.926 108.800 0.142 0.000 2.147 183 G HA2 -0.335 3.620 3.960 -0.010 0.000 0.244 183 G HA3 -0.335 3.620 3.960 -0.010 0.000 0.244 183 G C 0.417 175.384 174.900 0.111 0.000 1.005 183 G CA 0.572 45.742 45.100 0.117 0.000 0.713 183 G HN 0.637 nan 8.290 nan 0.000 0.515 184 N N -0.802 117.969 118.700 0.118 0.000 2.282 184 N HA 0.408 5.142 4.740 -0.010 0.000 0.240 184 N C 0.212 175.778 175.510 0.093 0.000 1.182 184 N CA -0.566 52.545 53.050 0.102 0.000 0.874 184 N CB 0.532 39.083 38.487 0.108 0.000 1.126 184 N HN 0.404 nan 8.380 nan 0.000 0.516 185 I N 1.341 121.971 120.570 0.100 0.000 2.471 185 I HA 0.237 4.401 4.170 -0.010 0.000 0.286 185 I C -0.321 175.864 176.117 0.112 0.000 1.079 185 I CA -0.565 60.796 61.300 0.101 0.000 1.398 185 I CB 0.311 38.370 38.000 0.099 0.000 1.403 185 I HN 0.117 nan 8.210 nan 0.000 0.530 186 L N 7.628 128.908 121.223 0.096 0.000 2.416 186 L HA 0.586 4.920 4.340 -0.010 0.000 0.262 186 L C 0.055 176.988 176.870 0.105 0.000 1.093 186 L CA -0.654 54.240 54.840 0.090 0.000 0.801 186 L CB 1.068 43.169 42.059 0.070 0.000 1.191 186 L HN 0.635 nan 8.230 nan 0.000 0.459 187 E N 1.061 121.318 120.200 0.095 0.000 2.429 187 E HA 0.665 5.009 4.350 -0.010 0.000 0.276 187 E C -1.390 175.256 176.600 0.076 0.000 0.953 187 E CA -0.843 55.618 56.400 0.102 0.000 0.787 187 E CB 3.121 32.891 29.700 0.115 0.000 1.307 187 E HN 0.508 nan 8.360 nan 0.000 0.458 188 I N 0.924 121.539 120.570 0.075 0.000 2.607 188 I HA 0.548 4.712 4.170 -0.010 0.000 0.290 188 I C -0.882 175.264 176.117 0.049 0.000 1.129 188 I CA -0.708 60.625 61.300 0.055 0.000 1.042 188 I CB 1.801 39.832 38.000 0.052 0.000 1.242 188 I HN 0.874 nan 8.210 nan 0.000 0.421 189 A N 6.590 129.430 122.820 0.033 0.000 2.531 189 A HA 0.222 4.536 4.320 -0.010 0.000 0.236 189 A C -0.000 177.592 177.584 0.014 0.000 1.062 189 A CA 0.090 52.139 52.037 0.020 0.000 0.760 189 A CB 0.125 19.130 19.000 0.009 0.000 0.995 189 A HN 0.783 nan 8.150 nan 0.000 0.501 190 Q N 1.052 120.852 119.800 -0.001 0.000 2.364 190 Q HA 0.109 4.443 4.340 -0.010 0.000 0.267 190 Q C -0.279 175.712 176.000 -0.015 0.000 0.999 190 Q CA -0.193 55.602 55.803 -0.013 0.000 0.886 190 Q CB 0.518 29.228 28.738 -0.046 0.000 1.243 190 Q HN 0.532 nan 8.270 nan 0.000 0.415 191 R N 2.731 123.225 120.500 -0.011 0.000 2.309 191 R HA -0.025 4.309 4.340 -0.010 0.000 0.331 191 R C 0.563 176.846 176.300 -0.027 0.000 1.116 191 R CA 0.014 56.105 56.100 -0.014 0.000 0.970 191 R CB 0.124 30.419 30.300 -0.007 0.000 1.024 191 R HN 0.719 nan 8.270 nan 0.000 0.472 192 E N 3.136 123.316 120.200 -0.033 0.000 2.153 192 E HA -0.202 4.142 4.350 -0.010 0.000 0.194 192 E C 1.359 177.930 176.600 -0.048 0.000 0.988 192 E CA 1.582 57.955 56.400 -0.045 0.000 0.811 192 E CB 0.068 29.742 29.700 -0.044 0.000 0.746 192 E HN 0.600 nan 8.360 nan 0.000 0.466 193 N N 0.454 119.131 118.700 -0.039 0.000 2.443 193 N HA -0.188 4.546 4.740 -0.010 0.000 0.184 193 N C 0.913 176.397 175.510 -0.042 0.000 1.037 193 N CA 1.067 54.093 53.050 -0.040 0.000 0.896 193 N CB -0.164 38.305 38.487 -0.029 0.000 0.959 193 N HN 0.345 nan 8.380 nan 0.000 0.442 194 E N 0.076 120.253 120.200 -0.038 0.000 2.452 194 E HA 0.206 4.550 4.350 -0.010 0.000 0.197 194 E C 0.305 176.874 176.600 -0.052 0.000 1.022 194 E CA -0.244 56.135 56.400 -0.035 0.000 0.890 194 E CB 0.398 30.088 29.700 -0.016 0.000 0.918 194 E HN 0.410 nan 8.360 nan 0.000 0.496 195 A N 2.138 124.919 122.820 -0.066 0.000 2.498 195 A HA 0.191 4.505 4.320 -0.010 0.000 0.239 195 A C 0.508 178.016 177.584 -0.128 0.000 1.068 195 A CA 0.216 52.201 52.037 -0.086 0.000 0.766 195 A CB 0.042 18.986 19.000 -0.094 0.000 1.003 195 A HN 0.120 nan 8.150 nan 0.000 0.497 196 T N -0.830 113.635 114.554 -0.148 0.000 2.861 196 T HA 0.559 4.903 4.350 -0.010 0.000 0.287 196 T C -0.685 173.843 174.700 -0.288 0.000 1.003 196 T CA -0.746 61.195 62.100 -0.266 0.000 0.977 196 T CB 1.080 69.794 68.868 -0.257 0.000 0.996 196 T HN 1.078 nan 8.240 nan 0.000 0.448 197 C N 3.408 122.390 119.300 -0.530 0.000 2.634 197 C HA 0.921 5.375 4.460 -0.010 0.000 0.313 197 C C -1.686 172.771 174.990 -0.887 0.000 1.198 197 C CA -0.744 58.027 59.018 -0.413 0.000 1.605 197 C CB 0.164 27.752 27.740 -0.254 0.000 2.196 197 C HN 0.906 nan 8.230 nan 0.000 0.486 198 F N 2.293 122.087 119.950 -0.261 0.000 2.599 198 F HA 0.662 5.184 4.527 -0.009 0.000 0.311 198 F C 0.780 176.525 175.800 -0.091 0.000 1.076 198 F CA -0.142 57.603 58.000 -0.424 0.000 0.937 198 F CB 1.869 40.253 39.000 -1.028 0.000 1.282 198 F HN 0.800 nan 8.300 nan 0.000 0.460 199 G N 0.446 109.354 108.800 0.180 0.000 2.531 199 G HA2 0.448 4.402 3.960 -0.010 0.000 0.313 199 G HA3 0.448 4.402 3.960 -0.010 0.000 0.313 199 G C -0.931 174.257 174.900 0.480 0.000 1.238 199 G CA -0.993 44.273 45.100 0.276 0.000 0.994 199 G HN 0.716 nan 8.290 nan 0.000 0.493 200 R N -0.224 120.468 120.500 0.318 0.000 2.640 200 R HA 0.127 4.461 4.340 -0.010 0.000 0.270 200 R C -0.209 176.262 176.300 0.285 0.000 1.024 200 R CA 0.310 56.578 56.100 0.279 0.000 1.085 200 R CB 0.304 30.711 30.300 0.179 0.000 0.963 200 R HN 0.446 nan 8.270 nan 0.000 0.426 201 R N 1.922 122.539 120.500 0.195 0.000 2.460 201 R HA 0.266 4.600 4.340 -0.010 0.000 0.303 201 R C -0.423 175.926 176.300 0.082 0.000 0.968 201 R CA -0.564 55.577 56.100 0.069 0.000 0.889 201 R CB 2.062 32.276 30.300 -0.144 0.000 1.123 201 R HN 0.781 nan 8.270 nan 0.000 0.455 202 T N -1.157 113.442 114.554 0.075 0.000 2.926 202 T HA 0.369 4.713 4.350 -0.010 0.000 0.289 202 T C -2.072 172.679 174.700 0.085 0.000 1.054 202 T CA -2.098 60.052 62.100 0.084 0.000 1.015 202 T CB 2.049 70.966 68.868 0.082 0.000 1.167 202 T HN 0.158 nan 8.240 nan 0.000 0.526 203 P HA -0.021 nan 4.420 nan 0.000 0.218 203 P C 0.779 178.210 177.300 0.219 0.000 1.148 203 P CA 0.904 64.073 63.100 0.115 0.000 0.822 203 P CB -0.043 31.686 31.700 0.048 0.000 0.784 204 D N -1.013 119.503 120.400 0.193 0.000 2.350 204 D HA -0.114 4.520 4.640 -0.010 0.000 0.216 204 D C 1.240 177.675 176.300 0.225 0.000 0.968 204 D CA 0.793 54.978 54.000 0.310 0.000 0.894 204 D CB -0.641 40.266 40.800 0.179 0.000 0.909 204 D HN 0.200 nan 8.370 nan 0.000 0.520 205 D N -0.355 120.119 120.400 0.124 0.000 2.350 205 D HA -0.024 4.610 4.640 -0.010 0.000 0.216 205 D C 0.590 176.871 176.300 -0.031 0.000 0.968 205 D CA 0.542 54.566 54.000 0.039 0.000 0.894 205 D CB 0.167 40.946 40.800 -0.035 0.000 0.909 205 D HN 0.022 nan 8.370 nan 0.000 0.520 206 S N 0.388 116.088 115.700 -0.001 0.000 2.561 206 S HA 0.085 4.549 4.470 -0.010 0.000 0.245 206 S C 0.125 174.454 174.600 -0.451 0.000 1.001 206 S CA -0.678 57.436 58.200 -0.144 0.000 1.002 206 S CB -0.136 63.034 63.200 -0.050 0.000 0.805 206 S HN 0.133 nan 8.310 nan 0.000 0.458 207 F N 3.146 122.642 119.950 -0.757 0.000 2.502 207 F HA 0.344 4.865 4.527 -0.010 0.000 0.371 207 F C -0.171 175.191 175.800 -0.729 0.000 1.083 207 F CA -1.391 55.914 58.000 -1.159 0.000 1.174 207 F CB 0.023 38.623 39.000 -0.666 0.000 1.096 207 F HN 0.055 nan 8.300 nan 0.000 0.545 208 L N 6.470 126.991 121.223 -1.170 0.000 2.367 208 L HA 0.272 4.606 4.340 -0.010 0.000 0.275 208 L C -0.227 175.721 176.870 -1.537 0.000 1.129 208 L CA -0.089 54.024 54.840 -1.212 0.000 0.839 208 L CB 0.639 41.961 42.059 -1.228 0.000 1.133 208 L HN 0.563 nan 8.230 nan 0.000 0.453 209 E N 2.229 121.716 120.200 -1.187 0.000 2.185 209 E HA 0.103 4.447 4.350 -0.010 0.000 0.261 209 E C -0.548 175.630 176.600 -0.703 0.000 0.879 209 E CA -0.387 55.489 56.400 -0.873 0.000 0.756 209 E CB 1.180 30.579 29.700 -0.502 0.000 1.152 209 E HN 0.486 nan 8.360 nan 0.000 0.416 210 W N 1.913 123.113 121.300 -0.167 0.000 2.699 210 W HA -0.104 4.550 4.660 -0.009 0.000 0.249 210 W C 2.133 178.605 176.519 -0.078 0.000 1.280 210 W CA 0.421 57.700 57.345 -0.108 0.000 1.345 210 W CB 0.030 29.470 29.460 -0.033 0.000 1.128 210 W HN 0.706 nan 8.180 nan 0.000 0.642 211 H N -0.051 119.061 119.070 0.070 0.000 2.546 211 H HA 0.153 4.703 4.556 -0.010 0.000 0.277 211 H C 0.319 175.653 175.328 0.011 0.000 1.004 211 H CA 0.600 56.676 56.048 0.047 0.000 1.231 211 H CB -0.344 29.436 29.762 0.030 0.000 1.382 211 H HN 0.082 nan 8.280 nan 0.000 0.580 212 K N 1.701 121.784 120.400 -0.527 0.000 2.138 212 K HA 0.241 4.555 4.320 -0.010 0.000 0.251 212 K C -2.456 174.057 176.600 -0.144 0.000 1.015 212 K CA -1.765 54.307 56.287 -0.358 0.000 0.917 212 K CB 0.203 32.449 32.500 -0.423 0.000 1.021 212 K HN 0.120 nan 8.250 nan 0.000 0.485 213 P HA -0.069 nan 4.420 nan 0.000 0.268 213 P C -0.231 177.037 177.300 -0.053 0.000 1.205 213 P CA 0.244 63.311 63.100 -0.055 0.000 0.771 213 P CB 0.730 32.405 31.700 -0.042 0.000 0.858 214 A N 2.612 125.412 122.820 -0.032 0.000 1.948 214 A HA -0.201 4.113 4.320 -0.010 0.000 0.220 214 A C 2.285 179.872 177.584 0.004 0.000 1.177 214 A CA 2.179 54.216 52.037 0.001 0.000 0.636 214 A CB -1.563 17.436 19.000 -0.003 0.000 0.815 214 A HN 0.517 nan 8.150 nan 0.000 0.449 215 S N -0.798 114.889 115.700 -0.022 0.000 2.382 215 S HA -0.106 4.358 4.470 -0.010 0.000 0.228 215 S C 1.879 176.498 174.600 0.032 0.000 1.027 215 S CA 1.322 59.532 58.200 0.017 0.000 0.991 215 S CB -0.344 62.850 63.200 -0.009 0.000 0.823 215 S HN 0.367 nan 8.310 nan 0.000 0.469 216 V N 1.972 121.875 119.914 -0.020 0.000 2.358 216 V HA -0.128 3.986 4.120 -0.010 0.000 0.246 216 V C 2.114 178.156 176.094 -0.087 0.000 1.047 216 V CA 1.456 63.726 62.300 -0.050 0.000 1.035 216 V CB -0.639 31.139 31.823 -0.075 0.000 0.658 216 V HN 0.430 nan 8.190 nan 0.000 0.452 217 L N -0.613 120.546 121.223 -0.107 0.000 2.093 217 L HA -0.193 4.141 4.340 -0.010 0.000 0.208 217 L C 2.597 179.424 176.870 -0.071 0.000 1.085 217 L CA 1.921 56.661 54.840 -0.167 0.000 0.755 217 L CB -0.851 41.077 42.059 -0.218 0.000 0.904 217 L HN 0.431 nan 8.230 nan 0.000 0.435 218 H N 0.698 119.720 119.070 -0.079 0.000 2.352 218 H HA -0.160 4.390 4.556 -0.010 0.000 0.299 218 H C 2.133 177.422 175.328 -0.065 0.000 1.097 218 H CA 1.933 57.953 56.048 -0.046 0.000 1.311 218 H CB 0.065 29.816 29.762 -0.018 0.000 1.377 218 H HN 0.220 nan 8.280 nan 0.000 0.504 219 N N -0.230 118.412 118.700 -0.097 0.000 2.166 219 N HA -0.142 4.592 4.740 -0.010 0.000 0.186 219 N C 1.887 177.280 175.510 -0.195 0.000 1.019 219 N CA 1.259 54.211 53.050 -0.164 0.000 0.856 219 N CB -0.363 38.078 38.487 -0.077 0.000 0.993 219 N HN 0.388 nan 8.380 nan 0.000 0.426 220 M N 0.644 120.135 119.600 -0.181 0.000 2.159 220 M HA -0.029 4.445 4.480 -0.010 0.000 0.263 220 M C 1.728 177.906 176.300 -0.203 0.000 1.063 220 M CA 1.016 56.192 55.300 -0.206 0.000 1.110 220 M CB -0.413 32.046 32.600 -0.236 0.000 1.374 220 M HN -0.123 nan 8.290 nan 0.000 0.411 221 V N 0.156 119.953 119.914 -0.195 0.000 2.295 221 V HA -0.297 3.817 4.120 -0.010 0.000 0.246 221 V C 2.367 178.369 176.094 -0.153 0.000 1.049 221 V CA 2.128 64.338 62.300 -0.149 0.000 1.024 221 V CB -0.753 31.009 31.823 -0.102 0.000 0.648 221 V HN 0.463 nan 8.190 nan 0.000 0.447 222 R N 0.310 120.658 120.500 -0.254 0.000 2.091 222 R HA -0.124 4.210 4.340 -0.010 0.000 0.238 222 R C 2.395 178.560 176.300 -0.225 0.000 1.136 222 R CA 1.505 57.459 56.100 -0.242 0.000 0.959 222 R CB -0.643 29.472 30.300 -0.308 0.000 0.856 222 R HN 0.534 nan 8.270 nan 0.000 0.437 223 A N 0.737 123.410 122.820 -0.246 0.000 2.015 223 A HA -0.078 4.236 4.320 -0.010 0.000 0.219 223 A C 1.770 179.147 177.584 -0.345 0.000 1.163 223 A CA 1.531 53.383 52.037 -0.309 0.000 0.646 223 A CB 0.019 18.842 19.000 -0.295 0.000 0.806 223 A HN 0.260 nan 8.150 nan 0.000 0.448 224 V N -4.537 115.269 119.914 -0.181 0.000 2.991 224 V HA 0.712 4.826 4.120 -0.010 0.000 0.355 224 V C 0.521 176.734 176.094 0.199 0.000 1.384 224 V CA -0.518 61.777 62.300 -0.009 0.000 1.171 224 V CB -0.938 30.909 31.823 0.040 0.000 1.190 224 V HN 0.566 nan 8.190 nan 0.000 0.540 225 A N 0.727 123.623 122.820 0.128 0.000 2.448 225 A HA 0.326 4.640 4.320 -0.010 0.000 0.239 225 A C 0.342 178.107 177.584 0.303 0.000 1.080 225 A CA 0.509 52.701 52.037 0.259 0.000 0.779 225 A CB -0.066 18.990 19.000 0.093 0.000 1.026 225 A HN 0.748 nan 8.150 nan 0.000 0.499 226 D N 0.797 121.297 120.400 0.167 0.000 2.583 226 D HA 0.091 4.725 4.640 -0.010 0.000 0.232 226 D C -1.298 174.947 176.300 -0.092 0.000 1.128 226 D CA -0.313 53.591 54.000 -0.160 0.000 0.859 226 D CB 0.679 41.097 40.800 -0.636 0.000 1.169 226 D HN 0.256 nan 8.370 nan 0.000 0.481 227 P HA 0.067 nan 4.420 nan 0.000 0.257 227 P C -0.090 177.087 177.300 -0.204 0.000 1.325 227 P CA -0.263 62.662 63.100 -0.290 0.000 0.850 227 P CB 0.111 31.491 31.700 -0.532 0.000 1.324 228 W N 1.043 122.312 121.300 -0.052 0.000 2.030 228 W HA 0.152 4.805 4.660 -0.011 0.000 0.360 228 W C -1.472 175.159 176.519 0.188 0.000 1.370 228 W CA -1.512 55.863 57.345 0.049 0.000 1.433 228 W CB -0.281 29.186 29.460 0.012 0.000 1.204 228 W HN -0.107 nan 8.180 nan 0.000 0.649 229 P HA 0.053 nan 4.420 nan 0.000 0.236 229 P C -0.026 177.392 177.300 0.196 0.000 1.177 229 P CA 1.085 64.350 63.100 0.275 0.000 0.773 229 P CB 0.289 32.085 31.700 0.160 0.000 0.878 230 G N -0.380 108.523 108.800 0.170 0.000 2.785 230 G HA2 0.131 4.085 3.960 -0.010 0.000 0.686 230 G HA3 0.131 4.085 3.960 -0.010 0.000 0.686 230 G C -0.273 174.547 174.900 -0.134 0.000 1.155 230 G CA -0.664 44.313 45.100 -0.205 0.000 0.760 230 G HN 0.303 nan 8.290 nan 0.000 0.624 231 A N 1.275 123.991 122.820 -0.173 0.000 2.371 231 A HA 0.976 5.290 4.320 -0.010 0.000 0.257 231 A C 0.079 177.542 177.584 -0.202 0.000 1.089 231 A CA 0.717 52.645 52.037 -0.181 0.000 0.794 231 A CB 0.384 19.240 19.000 -0.239 0.000 1.029 231 A HN 2.146 nan 8.150 nan 0.000 0.488 232 F N 0.012 119.754 119.950 -0.346 0.000 2.626 232 F HA 0.852 5.373 4.527 -0.010 0.000 0.311 232 F C -0.231 175.280 175.800 -0.482 0.000 1.088 232 F CA -0.450 57.266 58.000 -0.473 0.000 0.949 232 F CB 1.199 39.950 39.000 -0.415 0.000 1.322 232 F HN 0.654 nan 8.300 nan 0.000 0.461 233 S N 0.156 115.457 115.700 -0.665 0.000 2.973 233 S HA 0.772 5.237 4.470 -0.010 0.000 0.317 233 S C -2.234 172.056 174.600 -0.515 0.000 1.196 233 S CA -0.565 57.390 58.200 -0.408 0.000 0.894 233 S CB 1.048 64.138 63.200 -0.184 0.000 1.292 233 S HN 0.670 nan 8.310 nan 0.000 0.614 234 Y N -0.285 120.170 120.300 0.259 0.000 2.524 234 Y HA 0.648 5.192 4.550 -0.010 0.000 0.347 234 Y C -0.799 175.407 175.900 0.510 0.000 1.005 234 Y CA -0.783 57.556 58.100 0.398 0.000 1.025 234 Y CB 2.084 40.722 38.460 0.297 0.000 1.275 234 Y HN 0.389 nan 8.280 nan 0.000 0.460 235 V N 2.838 123.086 119.914 0.557 0.000 2.407 235 V HA 0.657 4.771 4.120 -0.010 0.000 0.291 235 V C 0.560 176.805 176.094 0.252 0.000 1.018 235 V CA -0.030 62.460 62.300 0.317 0.000 0.842 235 V CB 0.658 32.569 31.823 0.147 0.000 0.996 235 V HN 1.121 nan 8.190 nan 0.000 0.426 236 G N 5.488 114.406 108.800 0.196 0.000 2.622 236 G HA2 -0.380 3.574 3.960 -0.010 0.000 0.307 236 G HA3 -0.380 3.574 3.960 -0.010 0.000 0.307 236 G C 0.697 175.701 174.900 0.173 0.000 1.226 236 G CA 1.025 46.212 45.100 0.145 0.000 0.997 236 G HN 0.751 nan 8.290 nan 0.000 0.551 237 N N 0.720 119.510 118.700 0.149 0.000 2.270 237 N HA 0.270 5.004 4.740 -0.010 0.000 0.198 237 N C 0.527 176.211 175.510 0.290 0.000 1.117 237 N CA 0.734 53.877 53.050 0.154 0.000 0.845 237 N CB 0.312 38.846 38.487 0.078 0.000 0.980 237 N HN 0.558 nan 8.380 nan 0.000 0.486 238 Q N 1.275 121.264 119.800 0.316 0.000 2.322 238 Q HA 0.175 4.509 4.340 -0.010 0.000 0.256 238 Q C -0.542 175.646 176.000 0.313 0.000 0.960 238 Q CA -0.399 55.567 55.803 0.273 0.000 0.934 238 Q CB 0.622 29.471 28.738 0.186 0.000 1.200 238 Q HN 0.014 nan 8.270 nan 0.000 0.435 239 K N 3.895 124.380 120.400 0.141 0.000 2.326 239 K HA 0.323 4.637 4.320 -0.010 0.000 0.275 239 K C -0.993 175.608 176.600 0.001 0.000 1.018 239 K CA -0.231 55.898 56.287 -0.262 0.000 0.962 239 K CB 0.319 32.610 32.500 -0.347 0.000 0.953 239 K HN 0.630 nan 8.250 nan 0.000 0.475 240 F N -0.740 119.113 119.950 -0.161 0.000 2.613 240 F HA 0.446 4.967 4.527 -0.009 0.000 0.310 240 F C -1.170 174.571 175.800 -0.099 0.000 1.085 240 F CA -0.917 57.029 58.000 -0.090 0.000 0.945 240 F CB 1.624 40.608 39.000 -0.027 0.000 1.298 240 F HN 0.226 nan 8.300 nan 0.000 0.455 241 T N 2.357 116.856 114.554 -0.092 0.000 2.823 241 T HA 0.565 4.909 4.350 -0.010 0.000 0.279 241 T C -0.842 173.699 174.700 -0.265 0.000 0.998 241 T CA -0.634 61.245 62.100 -0.368 0.000 0.994 241 T CB 1.759 70.189 68.868 -0.730 0.000 0.960 241 T HN 0.565 nan 8.240 nan 0.000 0.448 242 V N 3.750 123.511 119.914 -0.254 0.000 2.318 242 V HA 0.184 4.298 4.120 -0.010 0.000 0.271 242 V C 0.054 176.072 176.094 -0.127 0.000 1.030 242 V CA -0.507 61.756 62.300 -0.061 0.000 0.844 242 V CB 0.661 32.524 31.823 0.067 0.000 1.015 242 V HN 1.013 nan 8.190 nan 0.000 0.460 243 W N 2.784 124.135 121.300 0.085 0.000 2.523 243 W HA 0.087 4.741 4.660 -0.010 0.000 0.278 243 W C 1.055 177.593 176.519 0.031 0.000 1.236 243 W CA 0.396 57.770 57.345 0.047 0.000 1.306 243 W CB 0.426 29.910 29.460 0.041 0.000 1.101 243 W HN 0.663 nan 8.180 nan 0.000 0.577 244 S N -0.427 115.435 115.700 0.270 0.000 2.537 244 S HA 0.716 5.180 4.470 -0.010 0.000 0.270 244 S C -0.553 174.153 174.600 0.176 0.000 1.142 244 S CA -0.676 57.633 58.200 0.183 0.000 0.870 244 S CB 1.836 65.129 63.200 0.156 0.000 1.112 244 S HN 0.011 nan 8.310 nan 0.000 0.466 245 S N 1.137 116.955 115.700 0.198 0.000 2.638 245 S HA 0.854 5.318 4.470 -0.010 0.000 0.274 245 S C -1.070 173.696 174.600 0.277 0.000 1.157 245 S CA -1.059 57.290 58.200 0.250 0.000 0.826 245 S CB 1.976 65.364 63.200 0.313 0.000 1.139 245 S HN 1.111 nan 8.310 nan 0.000 0.474 246 R N 0.658 121.259 120.500 0.169 0.000 2.584 246 R HA 0.623 4.957 4.340 -0.010 0.000 0.276 246 R C -1.918 174.365 176.300 -0.028 0.000 1.046 246 R CA -0.625 55.478 56.100 0.005 0.000 0.906 246 R CB 1.902 32.242 30.300 0.066 0.000 1.215 246 R HN 0.641 nan 8.270 nan 0.000 0.449 247 V N 3.445 123.199 119.914 -0.266 0.000 2.607 247 V HA 0.235 4.349 4.120 -0.010 0.000 0.289 247 V C -0.489 175.597 176.094 -0.012 0.000 1.053 247 V CA -0.332 61.892 62.300 -0.126 0.000 0.996 247 V CB 1.239 32.913 31.823 -0.248 0.000 0.995 247 V HN 0.722 nan 8.190 nan 0.000 0.476 248 H N 3.933 122.948 119.070 -0.092 0.000 2.632 248 H HA 0.397 4.947 4.556 -0.010 0.000 0.258 248 H C -2.517 172.771 175.328 -0.068 0.000 1.278 248 H CA -2.137 53.875 56.048 -0.061 0.000 1.352 248 H CB 0.539 30.278 29.762 -0.038 0.000 1.418 248 H HN 0.466 nan 8.280 nan 0.000 0.513 249 P HA -0.097 nan 4.420 nan 0.000 0.265 249 P C 0.560 177.866 177.300 0.010 0.000 1.187 249 P CA 0.471 63.527 63.100 -0.074 0.000 0.766 249 P CB 0.500 32.204 31.700 0.006 0.000 0.820 250 H N 0.951 120.037 119.070 0.026 0.000 4.500 250 H HA -0.326 4.224 4.556 -0.010 0.000 0.201 250 H C 1.461 176.803 175.328 0.025 0.000 0.845 250 H CA 1.906 57.968 56.048 0.023 0.000 1.201 250 H CB -1.505 28.266 29.762 0.015 0.000 1.118 250 H HN 0.571 nan 8.280 nan 0.000 0.343 251 A N 0.600 123.497 122.820 0.127 0.000 2.016 251 A HA 0.015 4.329 4.320 -0.010 0.000 0.217 251 A C 1.642 179.262 177.584 0.060 0.000 1.162 251 A CA 0.829 52.919 52.037 0.088 0.000 0.662 251 A CB -0.048 18.995 19.000 0.071 0.000 0.812 251 A HN 0.323 nan 8.150 nan 0.000 0.450 252 S N 0.351 116.080 115.700 0.048 0.000 2.593 252 S HA 0.052 4.516 4.470 -0.010 0.000 0.300 252 S C 0.702 175.320 174.600 0.031 0.000 1.267 252 S CA 0.100 58.316 58.200 0.027 0.000 1.065 252 S CB 0.209 63.416 63.200 0.011 0.000 0.807 252 S HN 0.370 nan 8.310 nan 0.000 0.499 253 K N 2.784 123.196 120.400 0.020 0.000 2.402 253 K HA 0.279 4.593 4.320 -0.010 0.000 0.204 253 K C 0.553 177.162 176.600 0.014 0.000 1.056 253 K CA 0.022 56.322 56.287 0.022 0.000 1.069 253 K CB 0.364 32.875 32.500 0.019 0.000 0.888 253 K HN 0.598 nan 8.250 nan 0.000 0.546 254 A N 1.801 124.624 122.820 0.005 0.000 2.332 254 A HA 0.217 4.531 4.320 -0.010 0.000 0.258 254 A C 0.343 177.932 177.584 0.007 0.000 1.087 254 A CA -0.322 51.714 52.037 -0.003 0.000 0.802 254 A CB 0.349 19.336 19.000 -0.022 0.000 1.042 254 A HN 0.086 nan 8.150 nan 0.000 0.489 255 Q N 0.320 120.124 119.800 0.007 0.000 2.330 255 Q HA 0.182 4.516 4.340 -0.010 0.000 0.279 255 Q C -2.317 173.699 176.000 0.027 0.000 1.024 255 Q CA -1.397 54.419 55.803 0.021 0.000 0.900 255 Q CB -0.327 28.423 28.738 0.019 0.000 1.221 255 Q HN 0.366 nan 8.270 nan 0.000 0.396 256 P HA -0.007 nan 4.420 nan 0.000 0.265 256 P C 0.661 178.013 177.300 0.088 0.000 1.193 256 P CA 1.043 64.203 63.100 0.099 0.000 0.765 256 P CB 0.408 32.207 31.700 0.165 0.000 0.823 257 G N 1.510 110.321 108.800 0.018 0.000 2.213 257 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.236 257 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.236 257 G C 0.339 175.099 174.900 -0.233 0.000 0.991 257 G CA -0.114 44.884 45.100 -0.170 0.000 0.629 257 G HN 0.568 nan 8.290 nan 0.000 0.517 258 S N 0.132 115.746 115.700 -0.142 0.000 2.549 258 S HA 0.445 4.909 4.470 -0.010 0.000 0.279 258 S C 0.663 175.154 174.600 -0.183 0.000 1.321 258 S CA -0.186 57.936 58.200 -0.129 0.000 1.054 258 S CB 1.965 65.120 63.200 -0.076 0.000 0.899 258 S HN 0.684 nan 8.310 nan 0.000 0.497 259 V N 5.374 125.187 119.914 -0.168 0.000 2.387 259 V HA 0.122 4.236 4.120 -0.010 0.000 0.260 259 V C 1.113 177.129 176.094 -0.130 0.000 1.054 259 V CA 0.115 62.310 62.300 -0.174 0.000 0.967 259 V CB -0.039 31.688 31.823 -0.159 0.000 1.036 259 V HN 0.845 nan 8.190 nan 0.000 0.481 260 I N 3.275 123.764 120.570 -0.135 0.000 2.500 260 I HA -0.002 4.162 4.170 -0.010 0.000 0.252 260 I C 0.982 177.042 176.117 -0.095 0.000 1.142 260 I CA 0.870 62.107 61.300 -0.105 0.000 1.451 260 I CB 0.235 38.168 38.000 -0.112 0.000 1.093 260 I HN 0.784 nan 8.210 nan 0.000 0.430 261 S N -1.082 114.552 115.700 -0.111 0.000 2.565 261 S HA 0.374 4.838 4.470 -0.010 0.000 0.269 261 S C -0.087 174.454 174.600 -0.098 0.000 1.153 261 S CA -0.413 57.733 58.200 -0.091 0.000 0.835 261 S CB 1.902 65.053 63.200 -0.082 0.000 1.122 261 S HN -0.052 nan 8.310 nan 0.000 0.462 262 V N -2.820 117.047 119.914 -0.077 0.000 3.645 262 V HA 0.793 4.907 4.120 -0.010 0.000 0.275 262 V C 0.567 176.627 176.094 -0.057 0.000 1.356 262 V CA 0.476 62.730 62.300 -0.077 0.000 1.051 262 V CB 0.023 31.803 31.823 -0.072 0.000 0.828 262 V HN 1.477 nan 8.190 nan 0.000 0.441 263 A N 2.646 125.439 122.820 -0.045 0.000 2.943 263 A HA 0.784 5.098 4.320 -0.010 0.000 0.327 263 A C -2.075 175.496 177.584 -0.021 0.000 1.141 263 A CA -0.845 51.175 52.037 -0.028 0.000 0.773 263 A CB 0.011 18.998 19.000 -0.021 0.000 1.143 263 A HN 0.455 nan 8.150 nan 0.000 0.463 264 P HA 0.448 nan 4.420 nan 0.000 0.278 264 P C -0.639 176.624 177.300 -0.061 0.000 1.258 264 P CA -0.578 62.507 63.100 -0.025 0.000 0.811 264 P CB 0.988 32.689 31.700 0.002 0.000 1.063 265 L N 1.966 123.152 121.223 -0.062 0.000 2.315 265 L HA 0.312 4.646 4.340 -0.010 0.000 0.283 265 L C -0.743 176.053 176.870 -0.123 0.000 1.089 265 L CA -0.245 54.538 54.840 -0.095 0.000 0.833 265 L CB -0.599 41.407 42.059 -0.088 0.000 1.170 265 L HN 0.249 nan 8.230 nan 0.000 0.442 266 L N 6.798 127.919 121.223 -0.169 0.000 2.381 266 L HA 0.618 4.952 4.340 -0.010 0.000 0.274 266 L C -1.148 175.587 176.870 -0.226 0.000 0.988 266 L CA -0.315 54.393 54.840 -0.220 0.000 0.824 266 L CB 1.707 43.595 42.059 -0.286 0.000 1.263 266 L HN 0.402 nan 8.230 nan 0.000 0.410 267 I N 4.612 125.033 120.570 -0.249 0.000 2.378 267 I HA 0.508 4.672 4.170 -0.010 0.000 0.291 267 I C 0.552 176.539 176.117 -0.216 0.000 0.992 267 I CA -0.753 60.331 61.300 -0.360 0.000 1.154 267 I CB 1.304 38.827 38.000 -0.794 0.000 1.315 267 I HN 0.752 nan 8.210 nan 0.000 0.448 268 A N 5.699 128.417 122.820 -0.170 0.000 2.511 268 A HA 0.372 4.686 4.320 -0.010 0.000 0.242 268 A C 0.208 177.809 177.584 0.029 0.000 1.069 268 A CA 0.068 52.070 52.037 -0.059 0.000 0.763 268 A CB 0.080 19.052 19.000 -0.047 0.000 1.001 268 A HN 0.854 nan 8.150 nan 0.000 0.498 269 C N 0.883 120.233 119.300 0.084 0.000 2.857 269 C HA 0.673 5.127 4.460 -0.010 0.000 0.397 269 C C 2.211 177.257 174.990 0.093 0.000 1.558 269 C CA 0.262 59.370 59.018 0.149 0.000 1.694 269 C CB 1.157 28.980 27.740 0.139 0.000 2.120 269 C HN 1.045 nan 8.230 nan 0.000 0.475 270 G N -0.063 108.783 108.800 0.076 0.000 2.432 270 G HA2 0.051 4.005 3.960 -0.010 0.000 0.219 270 G HA3 0.051 4.005 3.960 -0.010 0.000 0.219 270 G C -0.153 174.776 174.900 0.050 0.000 1.135 270 G CA 1.440 46.581 45.100 0.069 0.000 0.767 270 G HN 0.938 nan 8.290 nan 0.000 0.550 271 D N -2.980 117.433 120.400 0.022 0.000 2.857 271 D HA 0.499 5.133 4.640 -0.010 0.000 0.227 271 D C 0.394 176.666 176.300 -0.047 0.000 1.192 271 D CA 0.009 54.011 54.000 0.003 0.000 0.857 271 D CB 1.361 42.166 40.800 0.009 0.000 1.645 271 D HN 0.651 nan 8.370 nan 0.000 0.482 272 G N 0.584 109.355 108.800 -0.048 0.000 2.645 272 G HA2 0.408 4.362 3.960 -0.010 0.000 0.239 272 G HA3 0.408 4.362 3.960 -0.010 0.000 0.239 272 G C -0.345 174.555 174.900 -0.000 0.000 1.331 272 G CA 0.054 45.125 45.100 -0.049 0.000 0.890 272 G HN 1.594 nan 8.290 nan 0.000 0.572 273 A N -1.649 121.178 122.820 0.013 0.000 2.539 273 A HA 0.839 5.153 4.320 -0.010 0.000 0.296 273 A C -1.085 176.515 177.584 0.027 0.000 1.073 273 A CA 0.001 52.039 52.037 0.001 0.000 0.700 273 A CB 2.080 21.039 19.000 -0.068 0.000 1.296 273 A HN 2.124 nan 8.150 nan 0.000 0.405 274 L N 0.857 122.103 121.223 0.039 0.000 2.325 274 L HA 0.518 4.852 4.340 -0.010 0.000 0.281 274 L C 0.074 176.958 176.870 0.022 0.000 1.004 274 L CA -0.107 54.793 54.840 0.100 0.000 0.823 274 L CB 1.502 43.718 42.059 0.262 0.000 1.236 274 L HN 0.812 nan 8.230 nan 0.000 0.415 275 E N 5.057 125.276 120.200 0.030 0.000 2.259 275 E HA 0.259 4.603 4.350 -0.010 0.000 0.281 275 E C -0.868 175.785 176.600 0.089 0.000 1.037 275 E CA -0.375 56.027 56.400 0.003 0.000 0.854 275 E CB 0.742 30.493 29.700 0.085 0.000 1.051 275 E HN 0.617 nan 8.360 nan 0.000 0.409 276 I N 6.144 126.753 120.570 0.065 0.000 2.281 276 I HA 0.027 4.191 4.170 -0.010 0.000 0.293 276 I C 0.916 177.088 176.117 0.092 0.000 1.085 276 I CA -0.403 60.963 61.300 0.110 0.000 1.257 276 I CB 1.100 39.165 38.000 0.108 0.000 1.430 276 I HN 0.543 nan 8.210 nan 0.000 0.489 277 V N 3.857 123.841 119.914 0.117 0.000 2.407 277 V HA -0.049 4.065 4.120 -0.010 0.000 0.245 277 V C 1.042 177.200 176.094 0.107 0.000 1.041 277 V CA 1.495 63.856 62.300 0.102 0.000 1.040 277 V CB -0.380 31.508 31.823 0.109 0.000 0.671 277 V HN 0.869 nan 8.190 nan 0.000 0.455 278 T N -2.409 112.234 114.554 0.150 0.000 2.883 278 T HA 0.786 5.130 4.350 -0.010 0.000 0.301 278 T C -0.427 174.426 174.700 0.254 0.000 1.158 278 T CA -0.045 62.166 62.100 0.185 0.000 1.007 278 T CB 2.449 71.431 68.868 0.191 0.000 1.186 278 T HN 0.593 nan 8.240 nan 0.000 0.499 279 G N 0.548 109.518 108.800 0.283 0.000 2.488 279 G HA2 0.629 4.584 3.960 -0.010 0.000 0.301 279 G HA3 0.629 4.584 3.960 -0.010 0.000 0.301 279 G C -2.156 172.904 174.900 0.267 0.000 1.339 279 G CA -0.728 44.518 45.100 0.243 0.000 0.803 279 G HN 1.122 nan 8.290 nan 0.000 0.482 280 Q N -1.318 118.580 119.800 0.163 0.000 2.418 280 Q HA 0.735 5.069 4.340 -0.010 0.000 0.282 280 Q C -1.075 175.009 176.000 0.140 0.000 1.044 280 Q CA -1.055 54.858 55.803 0.183 0.000 0.813 280 Q CB 2.266 31.176 28.738 0.286 0.000 1.428 280 Q HN 1.405 nan 8.270 nan 0.000 0.402 281 A N 1.426 124.317 122.820 0.117 0.000 2.252 281 A HA 0.721 5.035 4.320 -0.010 0.000 0.309 281 A C 0.919 178.554 177.584 0.085 0.000 1.285 281 A CA 0.511 52.615 52.037 0.113 0.000 0.900 281 A CB -0.020 19.024 19.000 0.074 0.000 1.157 281 A HN 1.482 nan 8.150 nan 0.000 0.536 282 G N 2.236 111.075 108.800 0.065 0.000 2.611 282 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.301 282 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.301 282 G C 0.265 175.185 174.900 0.033 0.000 1.233 282 G CA 0.585 45.702 45.100 0.028 0.000 0.993 282 G HN 0.690 nan 8.290 nan 0.000 0.553 283 D N 2.325 122.748 120.400 0.038 0.000 2.358 283 D HA 0.343 4.977 4.640 -0.010 0.000 0.224 283 D C 1.418 177.758 176.300 0.066 0.000 1.123 283 D CA 0.875 54.906 54.000 0.052 0.000 0.833 283 D CB -0.210 40.610 40.800 0.034 0.000 0.946 283 D HN 0.660 nan 8.370 nan 0.000 0.505 284 G N 1.027 109.870 108.800 0.072 0.000 2.611 284 G HA2 0.384 4.338 3.960 -0.010 0.000 0.273 284 G HA3 0.384 4.338 3.960 -0.010 0.000 0.273 284 G C 0.624 175.582 174.900 0.097 0.000 1.305 284 G CA -0.621 44.522 45.100 0.072 0.000 1.010 284 G HN 0.222 nan 8.290 nan 0.000 0.509 285 I N -2.476 118.142 120.570 0.080 0.000 2.823 285 I HA 0.383 4.547 4.170 -0.010 0.000 0.290 285 I C 0.250 176.441 176.117 0.123 0.000 1.091 285 I CA -0.612 60.738 61.300 0.083 0.000 1.365 285 I CB 0.675 38.703 38.000 0.047 0.000 1.427 285 I HN 0.226 nan 8.210 nan 0.000 0.583 286 T N 6.989 121.619 114.554 0.126 0.000 2.930 286 T HA 0.435 4.779 4.350 -0.010 0.000 0.306 286 T C 0.038 174.803 174.700 0.108 0.000 1.045 286 T CA -0.099 62.102 62.100 0.168 0.000 1.134 286 T CB 0.371 69.284 68.868 0.076 0.000 0.961 286 T HN 0.641 nan 8.240 nan 0.000 0.545 287 M N 1.325 121.003 119.600 0.129 0.000 2.622 287 M HA 0.477 4.951 4.480 -0.010 0.000 0.276 287 M C -0.705 175.645 176.300 0.084 0.000 1.265 287 M CA -1.361 53.988 55.300 0.081 0.000 0.850 287 M CB 1.936 34.571 32.600 0.059 0.000 1.720 287 M HN 0.565 nan 8.290 nan 0.000 0.465 288 Q N 0.837 120.670 119.800 0.055 0.000 2.454 288 Q HA 0.358 4.692 4.340 -0.010 0.000 0.247 288 Q C 0.755 176.779 176.000 0.040 0.000 1.028 288 Q CA 0.314 56.147 55.803 0.050 0.000 0.910 288 Q CB 0.803 29.561 28.738 0.032 0.000 1.276 288 Q HN 0.941 nan 8.270 nan 0.000 0.489 289 G N 1.437 110.260 108.800 0.038 0.000 2.440 289 G HA2 -0.358 3.596 3.960 -0.010 0.000 0.218 289 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.218 289 G C 1.515 176.402 174.900 -0.021 0.000 1.154 289 G CA 1.032 46.139 45.100 0.012 0.000 0.767 289 G HN 0.830 nan 8.290 nan 0.000 0.552 290 S N -0.155 115.536 115.700 -0.015 0.000 2.382 290 S HA -0.160 4.304 4.470 -0.010 0.000 0.228 290 S C 2.213 176.795 174.600 -0.030 0.000 1.027 290 S CA 1.627 59.810 58.200 -0.029 0.000 0.991 290 S CB -0.386 62.803 63.200 -0.019 0.000 0.823 290 S HN 0.529 nan 8.310 nan 0.000 0.469 291 Q N 0.217 120.008 119.800 -0.015 0.000 2.119 291 Q HA -0.025 4.309 4.340 -0.010 0.000 0.201 291 Q C 2.174 178.160 176.000 -0.023 0.000 0.972 291 Q CA 1.148 56.944 55.803 -0.012 0.000 0.847 291 Q CB -0.242 28.498 28.738 0.003 0.000 0.903 291 Q HN 0.539 nan 8.270 nan 0.000 0.433 292 L N 0.718 121.926 121.223 -0.025 0.000 2.042 292 L HA -0.149 4.185 4.340 -0.010 0.000 0.210 292 L C 2.210 179.012 176.870 -0.113 0.000 1.076 292 L CA 2.243 57.050 54.840 -0.054 0.000 0.749 292 L CB -0.867 41.164 42.059 -0.046 0.000 0.893 292 L HN 0.250 nan 8.230 nan 0.000 0.432 293 A N -1.097 121.652 122.820 -0.118 0.000 1.883 293 A HA -0.303 4.011 4.320 -0.010 0.000 0.217 293 A C 2.183 179.706 177.584 -0.102 0.000 1.186 293 A CA 2.068 54.021 52.037 -0.140 0.000 0.624 293 A CB -0.656 18.274 19.000 -0.117 0.000 0.822 293 A HN 0.662 nan 8.150 nan 0.000 0.444 294 Q N -1.045 118.715 119.800 -0.068 0.000 2.084 294 Q HA -0.115 4.219 4.340 -0.010 0.000 0.202 294 Q C 2.151 178.125 176.000 -0.043 0.000 0.978 294 Q CA 1.919 57.693 55.803 -0.048 0.000 0.844 294 Q CB -0.448 28.271 28.738 -0.033 0.000 0.898 294 Q HN 0.657 nan 8.270 nan 0.000 0.426 295 T N 1.081 115.610 114.554 -0.041 0.000 2.803 295 T HA -0.086 4.258 4.350 -0.010 0.000 0.269 295 T C 1.481 176.159 174.700 -0.036 0.000 1.052 295 T CA 0.895 62.978 62.100 -0.028 0.000 1.136 295 T CB -0.031 68.828 68.868 -0.016 0.000 0.864 295 T HN 0.191 nan 8.240 nan 0.000 0.467 296 L N 0.100 121.278 121.223 -0.074 0.000 2.592 296 L HA 0.302 4.636 4.340 -0.010 0.000 0.227 296 L C 1.782 178.615 176.870 -0.062 0.000 1.127 296 L CA 0.126 54.916 54.840 -0.084 0.000 0.884 296 L CB -0.252 41.688 42.059 -0.198 0.000 1.065 296 L HN 0.426 nan 8.230 nan 0.000 0.457 297 G N 0.962 109.730 108.800 -0.054 0.000 2.160 297 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.251 297 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.251 297 G C 0.118 174.985 174.900 -0.054 0.000 1.008 297 G CA -0.036 45.039 45.100 -0.041 0.000 0.724 297 G HN 0.244 nan 8.290 nan 0.000 0.514 298 L N -0.073 121.101 121.223 -0.082 0.000 2.334 298 L HA 0.728 5.063 4.340 -0.010 0.000 0.277 298 L C 0.923 177.745 176.870 -0.079 0.000 1.075 298 L CA -0.960 53.823 54.840 -0.094 0.000 0.804 298 L CB 1.527 43.499 42.059 -0.145 0.000 1.174 298 L HN 0.270 nan 8.230 nan 0.000 0.438 299 V N 0.041 119.912 119.914 -0.072 0.000 3.141 299 V HA 0.431 4.545 4.120 -0.010 0.000 0.312 299 V C -0.456 175.596 176.094 -0.069 0.000 1.157 299 V CA -1.097 61.166 62.300 -0.062 0.000 1.041 299 V CB 1.677 33.473 31.823 -0.045 0.000 1.071 299 V HN 0.815 nan 8.190 nan 0.000 0.441 300 Q N 0.563 120.326 119.800 -0.062 0.000 2.286 300 Q HA 0.416 4.750 4.340 -0.010 0.000 0.290 300 Q C 1.207 177.174 176.000 -0.055 0.000 1.049 300 Q CA 1.643 57.408 55.803 -0.064 0.000 0.923 300 Q CB 0.368 29.074 28.738 -0.053 0.000 1.183 300 Q HN 1.983 nan 8.270 nan 0.000 0.383 301 G N 2.381 111.144 108.800 -0.061 0.000 2.217 301 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.246 301 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.246 301 G C 0.171 175.041 174.900 -0.050 0.000 0.990 301 G CA 0.113 45.183 45.100 -0.049 0.000 0.627 301 G HN 0.655 nan 8.290 nan 0.000 0.522 302 S N 0.081 115.745 115.700 -0.060 0.000 2.569 302 S HA 0.466 4.930 4.470 -0.010 0.000 0.274 302 S C 0.542 175.101 174.600 -0.068 0.000 1.353 302 S CA 0.439 58.604 58.200 -0.058 0.000 1.023 302 S CB 1.173 64.331 63.200 -0.071 0.000 0.876 302 S HN 0.659 nan 8.310 nan 0.000 0.540 303 R N 1.259 121.730 120.500 -0.048 0.000 2.538 303 R HA 0.432 4.766 4.340 -0.010 0.000 0.292 303 R C -1.338 174.949 176.300 -0.021 0.000 1.008 303 R CA -0.655 55.416 56.100 -0.049 0.000 0.896 303 R CB 0.478 30.766 30.300 -0.020 0.000 1.187 303 R HN 0.391 nan 8.270 nan 0.000 0.440 304 L N 0.000 121.193 121.223 -0.049 0.000 2.949 304 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 304 L CA 0.000 54.871 54.840 0.052 0.000 0.813 304 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502