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 1rzi_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGGXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.040 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 2 V N 2.721 122.663 119.914 0.046 0.000 2.637 2 V HA 0.287 4.407 4.120 -0.000 0.000 0.296 2 V C -0.283 175.834 176.094 0.037 0.000 1.046 2 V CA 0.710 63.052 62.300 0.071 0.000 1.066 2 V CB 0.976 32.840 31.823 0.069 0.000 0.968 2 V HN 0.509 nan 8.190 nan 0.000 0.483 3 Q N 5.531 125.364 119.800 0.054 0.000 2.372 3 Q HA 0.550 4.890 4.340 -0.000 0.000 0.273 3 Q C -1.941 174.085 176.000 0.043 0.000 1.078 3 Q CA -0.849 54.976 55.803 0.038 0.000 0.806 3 Q CB 2.061 30.819 28.738 0.034 0.000 1.332 3 Q HN 0.774 nan 8.270 nan 0.000 0.435 4 L N 4.327 125.567 121.223 0.029 0.000 2.287 4 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 4 L C -0.859 176.026 176.870 0.025 0.000 1.022 4 L CA -0.709 54.143 54.840 0.020 0.000 0.814 4 L CB 1.276 43.327 42.059 -0.013 0.000 1.217 4 L HN 0.551 nan 8.230 nan 0.000 0.420 5 L N 4.282 125.517 121.223 0.021 0.000 2.316 5 L HA 0.374 4.713 4.340 -0.000 0.000 0.280 5 L C -0.077 176.807 176.870 0.023 0.000 1.006 5 L CA -0.147 54.707 54.840 0.023 0.000 0.836 5 L CB 1.558 43.629 42.059 0.019 0.000 1.221 5 L HN 0.613 nan 8.230 nan 0.000 0.418 6 Q N 1.285 121.108 119.800 0.039 0.000 2.185 6 Q HA 0.492 4.832 4.340 -0.000 0.000 0.225 6 Q C -0.192 175.839 176.000 0.051 0.000 0.983 6 Q CA -0.798 55.042 55.803 0.062 0.000 0.950 6 Q CB 1.571 30.362 28.738 0.088 0.000 1.176 6 Q HN 0.559 nan 8.270 nan 0.000 0.510 7 S N -0.286 115.452 115.700 0.063 0.000 2.641 7 S HA 0.361 4.831 4.470 -0.000 0.000 0.261 7 S C 0.245 174.857 174.600 0.020 0.000 1.257 7 S CA -0.559 57.662 58.200 0.036 0.000 0.983 7 S CB 0.428 63.647 63.200 0.032 0.000 0.990 7 S HN 0.676 nan 8.310 nan 0.000 0.572 8 G N -0.295 108.508 108.800 0.006 0.000 2.507 8 G HA2 0.510 4.470 3.960 -0.000 0.000 0.271 8 G HA3 0.510 4.470 3.960 -0.000 0.000 0.271 8 G C -0.149 174.738 174.900 -0.021 0.000 1.189 8 G CA -0.484 44.611 45.100 -0.008 0.000 0.859 8 G HN 0.906 nan 8.290 nan 0.000 0.542 9 A N 0.934 123.735 122.820 -0.032 0.000 2.540 9 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 9 A C 0.427 177.981 177.584 -0.050 0.000 1.061 9 A CA 0.334 52.343 52.037 -0.046 0.000 0.758 9 A CB 0.121 19.085 19.000 -0.060 0.000 0.991 9 A HN 0.610 nan 8.150 nan 0.000 0.502 10 E N 1.545 121.711 120.200 -0.055 0.000 2.210 10 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 10 E C -1.386 175.193 176.600 -0.035 0.000 0.883 10 E CA -0.725 55.646 56.400 -0.049 0.000 0.761 10 E CB 2.144 31.806 29.700 -0.063 0.000 1.156 10 E HN 0.312 nan 8.360 nan 0.000 0.412 11 V N 4.251 124.157 119.914 -0.014 0.000 2.239 11 V HA 0.171 4.290 4.120 -0.000 0.000 0.267 11 V C -0.051 176.093 176.094 0.083 0.000 1.056 11 V CA -0.691 61.630 62.300 0.035 0.000 0.830 11 V CB 0.304 32.128 31.823 0.002 0.000 1.090 11 V HN 0.376 nan 8.190 nan 0.000 0.459 12 K N 3.083 123.527 120.400 0.073 0.000 2.143 12 K HA 0.500 4.820 4.320 -0.000 0.000 0.272 12 K C 0.018 176.669 176.600 0.086 0.000 1.001 12 K CA -0.768 55.554 56.287 0.058 0.000 0.915 12 K CB 1.601 34.112 32.500 0.017 0.000 1.047 12 K HN 0.295 nan 8.250 nan 0.000 0.458 13 K N 1.889 122.327 120.400 0.064 0.000 2.295 13 K HA 0.140 4.460 4.320 -0.000 0.000 0.270 13 K C -2.270 174.352 176.600 0.037 0.000 1.011 13 K CA -1.885 54.434 56.287 0.052 0.000 0.953 13 K CB 0.032 32.550 32.500 0.031 0.000 0.956 13 K HN 0.184 nan 8.250 nan 0.000 0.477 14 P HA -0.027 nan 4.420 nan 0.000 0.240 14 P C 0.300 177.607 177.300 0.011 0.000 1.594 14 P CA 0.663 63.776 63.100 0.021 0.000 1.184 14 P CB -0.246 31.457 31.700 0.006 0.000 1.915 15 G N -0.238 108.569 108.800 0.012 0.000 3.655 15 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 15 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 15 G C 0.656 175.557 174.900 0.001 0.000 0.933 15 G CA -0.235 44.867 45.100 0.004 0.000 0.856 15 G HN 0.362 nan 8.290 nan 0.000 0.523 16 S N 0.013 115.715 115.700 0.004 0.000 2.629 16 S HA 0.601 5.071 4.470 -0.000 0.000 0.250 16 S C 0.881 175.475 174.600 -0.011 0.000 1.318 16 S CA 0.772 58.970 58.200 -0.002 0.000 0.970 16 S CB 0.853 64.054 63.200 0.002 0.000 0.996 16 S HN 1.376 nan 8.310 nan 0.000 0.563 17 S N -1.606 114.081 115.700 -0.021 0.000 2.851 17 S HA 0.803 5.273 4.470 -0.000 0.000 0.317 17 S C -1.204 173.365 174.600 -0.053 0.000 1.144 17 S CA -0.528 57.651 58.200 -0.036 0.000 0.862 17 S CB 1.486 64.664 63.200 -0.037 0.000 1.259 17 S HN 0.944 nan 8.310 nan 0.000 0.564 18 V N 0.825 120.692 119.914 -0.077 0.000 2.971 18 V HA 0.616 4.736 4.120 -0.000 0.000 0.281 18 V C -1.766 174.253 176.094 -0.125 0.000 1.470 18 V CA -0.544 61.694 62.300 -0.103 0.000 0.966 18 V CB 1.844 33.579 31.823 -0.146 0.000 1.156 18 V HN 1.201 nan 8.190 nan 0.000 0.441 19 K N 4.649 124.993 120.400 -0.094 0.000 2.259 19 K HA 0.908 5.228 4.320 -0.000 0.000 0.252 19 K C -1.752 174.805 176.600 -0.072 0.000 0.936 19 K CA -0.593 55.650 56.287 -0.074 0.000 0.810 19 K CB 2.259 34.762 32.500 0.005 0.000 1.143 19 K HN 0.624 nan 8.250 nan 0.000 0.427 20 V N 1.844 121.682 119.914 -0.127 0.000 2.709 20 V HA 0.340 4.460 4.120 -0.000 0.000 0.308 20 V C -0.151 175.896 176.094 -0.078 0.000 1.062 20 V CA -0.966 61.268 62.300 -0.109 0.000 0.901 20 V CB 1.655 33.353 31.823 -0.207 0.000 1.003 20 V HN 0.889 nan 8.190 nan 0.000 0.425 21 S N 1.014 116.685 115.700 -0.048 0.000 2.598 21 S HA 0.537 5.007 4.470 -0.000 0.000 0.267 21 S C 0.157 174.781 174.600 0.041 0.000 1.189 21 S CA 0.075 58.123 58.200 -0.253 0.000 1.010 21 S CB 1.175 64.275 63.200 -0.166 0.000 1.084 21 S HN 1.424 nan 8.310 nan 0.000 0.541 22 c N 1.734 120.306 118.600 -0.047 0.000 2.096 22 c HA 0.174 4.744 4.570 -0.000 0.000 0.363 22 c C -0.612 173.475 174.090 -0.005 0.000 0.671 22 c CA -0.811 55.531 56.329 0.022 0.000 0.568 22 c CB -1.295 41.246 42.510 0.050 0.000 1.167 22 c HN 0.748 nan 8.230 nan 0.000 0.773 23 K N 2.055 122.441 120.400 -0.023 0.000 2.469 23 K HA 0.495 4.815 4.320 -0.000 0.000 0.274 23 K C 0.220 176.842 176.600 0.036 0.000 0.983 23 K CA 1.003 57.282 56.287 -0.015 0.000 0.974 23 K CB 1.141 33.631 32.500 -0.017 0.000 0.913 23 K HN 1.196 nan 8.250 nan 0.000 0.493 24 A N 2.791 125.647 122.820 0.060 0.000 2.483 24 A HA 0.266 4.586 4.320 -0.000 0.000 0.308 24 A C -0.399 177.253 177.584 0.112 0.000 1.291 24 A CA -0.579 51.546 52.037 0.147 0.000 0.774 24 A CB 0.216 19.435 19.000 0.365 0.000 1.134 24 A HN 0.574 nan 8.150 nan 0.000 0.471 25 S N 1.751 117.501 115.700 0.084 0.000 2.790 25 S HA 0.619 5.089 4.470 -0.000 0.000 0.202 25 S C 0.602 175.253 174.600 0.085 0.000 1.383 25 S CA 0.136 58.374 58.200 0.065 0.000 1.026 25 S CB 0.458 63.679 63.200 0.035 0.000 1.253 25 S HN 1.134 nan 8.310 nan 0.000 0.489 26 G N 1.602 110.479 108.800 0.129 0.000 2.524 26 G HA2 0.640 4.599 3.960 -0.000 0.000 0.172 26 G HA3 0.640 4.599 3.960 -0.000 0.000 0.172 26 G C 0.430 175.408 174.900 0.131 0.000 1.636 26 G CA 0.245 45.427 45.100 0.136 0.000 0.732 26 G HN 0.799 nan 8.290 nan 0.000 0.753 27 G N -0.113 108.803 108.800 0.193 0.000 2.667 27 G HA2 0.446 4.405 3.960 -0.000 0.000 0.209 27 G HA3 0.446 4.405 3.960 -0.000 0.000 0.209 27 G C 0.632 175.520 174.900 -0.020 0.000 1.963 27 G CA 1.144 46.305 45.100 0.102 0.000 0.728 27 G HN 0.664 nan 8.290 nan 0.000 0.807 28 T N -0.938 113.479 114.554 -0.229 0.000 2.865 28 T HA 0.552 4.902 4.350 -0.000 0.000 0.302 28 T C 0.140 174.515 174.700 -0.542 0.000 1.078 28 T CA 0.128 61.999 62.100 -0.382 0.000 0.942 28 T CB 1.533 70.133 68.868 -0.446 0.000 1.387 28 T HN 0.233 nan 8.240 nan 0.000 0.557 29 F N -0.471 119.128 119.950 -0.585 0.000 1.892 29 F HA 0.103 4.630 4.527 -0.000 0.000 0.225 29 F C 2.335 177.979 175.800 -0.260 0.000 1.263 29 F CA 1.019 58.796 58.000 -0.370 0.000 1.272 29 F CB -0.784 38.140 39.000 -0.126 0.000 1.967 29 F HN 0.607 nan 8.300 nan 0.000 0.150 30 S N 0.678 116.365 115.700 -0.022 0.000 2.724 30 S HA -0.410 4.060 4.470 -0.000 0.000 0.348 30 S C 1.784 176.295 174.600 -0.149 0.000 1.374 30 S CA 2.506 60.675 58.200 -0.052 0.000 1.101 30 S CB -1.834 61.382 63.200 0.026 0.000 1.222 30 S HN 0.494 nan 8.310 nan 0.000 0.442 31 S N -0.063 115.532 115.700 -0.176 0.000 2.456 31 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 31 S C 0.521 175.071 174.600 -0.082 0.000 1.035 31 S CA -0.369 57.758 58.200 -0.122 0.000 0.940 31 S CB -0.275 62.895 63.200 -0.051 0.000 0.799 31 S HN 0.622 nan 8.310 nan 0.000 0.508 32 Y N 2.314 122.477 120.300 -0.229 0.000 2.852 32 Y HA 0.037 4.587 4.550 -0.000 0.000 0.343 32 Y C 0.867 176.577 175.900 -0.317 0.000 1.280 32 Y CA -0.703 57.249 58.100 -0.246 0.000 1.604 32 Y CB 0.054 38.373 38.460 -0.235 0.000 1.216 32 Y HN 0.160 nan 8.280 nan 0.000 0.541 33 A N 6.616 129.367 122.820 -0.115 0.000 2.527 33 A HA 0.353 4.673 4.320 -0.000 0.000 0.313 33 A C -0.222 177.259 177.584 -0.172 0.000 1.410 33 A CA -0.587 51.349 52.037 -0.168 0.000 1.060 33 A CB -0.630 18.276 19.000 -0.158 0.000 1.137 33 A HN 0.677 nan 8.150 nan 0.000 0.542 34 I N 1.599 122.063 120.570 -0.176 0.000 2.696 34 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 34 I C 0.959 176.991 176.117 -0.141 0.000 1.129 34 I CA 1.140 62.329 61.300 -0.185 0.000 1.410 34 I CB 1.341 39.271 38.000 -0.116 0.000 1.399 34 I HN 0.489 nan 8.210 nan 0.000 0.579 35 S N 3.965 119.510 115.700 -0.260 0.000 2.546 35 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 35 S C -2.045 172.327 174.600 -0.380 0.000 1.121 35 S CA -0.576 57.539 58.200 -0.142 0.000 0.887 35 S CB 0.650 63.869 63.200 0.032 0.000 1.094 35 S HN 0.393 nan 8.310 nan 0.000 0.474 36 W N 3.087 124.211 121.300 -0.293 0.000 2.362 36 W HA 0.615 5.275 4.660 -0.000 0.000 0.316 36 W C -0.991 175.371 176.519 -0.263 0.000 1.024 36 W CA -0.507 56.701 57.345 -0.228 0.000 1.270 36 W CB 1.576 30.915 29.460 -0.202 0.000 1.273 36 W HN 0.374 nan 8.180 nan 0.000 0.424 37 V N 4.684 124.663 119.914 0.108 0.000 2.555 37 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 37 V C -0.018 176.178 176.094 0.169 0.000 1.038 37 V CA -1.309 61.082 62.300 0.152 0.000 0.887 37 V CB 1.538 33.529 31.823 0.281 0.000 0.991 37 V HN 0.544 nan 8.190 nan 0.000 0.434 38 R N 3.062 123.530 120.500 -0.053 0.000 2.832 38 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 38 R C -0.851 175.400 176.300 -0.081 0.000 0.996 38 R CA -0.872 55.040 56.100 -0.314 0.000 0.977 38 R CB 2.124 31.840 30.300 -0.973 0.000 1.168 38 R HN 0.674 nan 8.270 nan 0.000 0.482 39 Q N 2.197 121.948 119.800 -0.082 0.000 2.444 39 Q HA 0.375 4.715 4.340 -0.000 0.000 0.251 39 Q C -1.101 174.916 176.000 0.028 0.000 0.939 39 Q CA -0.513 55.322 55.803 0.053 0.000 0.740 39 Q CB 1.956 30.816 28.738 0.204 0.000 1.308 39 Q HN 0.888 nan 8.270 nan 0.000 0.461 40 A N 4.498 127.343 122.820 0.042 0.000 2.407 40 A HA 0.347 4.666 4.320 -0.000 0.000 0.257 40 A C -2.191 175.441 177.584 0.081 0.000 1.131 40 A CA -0.694 51.385 52.037 0.070 0.000 0.803 40 A CB -0.483 18.568 19.000 0.085 0.000 1.083 40 A HN 0.614 nan 8.150 nan 0.000 0.512 41 P HA 0.261 nan 4.420 nan 0.000 0.265 41 P C 0.498 177.849 177.300 0.085 0.000 1.222 41 P CA 1.875 65.032 63.100 0.095 0.000 0.767 41 P CB 0.264 32.035 31.700 0.118 0.000 0.801 42 G N 2.775 111.622 108.800 0.078 0.000 2.386 42 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.295 42 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.295 42 G C -0.294 174.647 174.900 0.068 0.000 0.979 42 G CA -0.138 45.004 45.100 0.069 0.000 1.193 42 G HN 0.552 nan 8.290 nan 0.000 0.508 43 Q N -1.059 118.784 119.800 0.072 0.000 2.456 43 Q HA 0.605 4.945 4.340 -0.000 0.000 0.284 43 Q C 0.668 176.714 176.000 0.077 0.000 1.061 43 Q CA -0.526 55.320 55.803 0.073 0.000 0.799 43 Q CB 2.078 30.863 28.738 0.078 0.000 1.445 43 Q HN 0.589 nan 8.270 nan 0.000 0.411 44 G N 0.713 109.558 108.800 0.075 0.000 2.664 44 G HA2 0.284 4.244 3.960 -0.000 0.000 0.242 44 G HA3 0.284 4.244 3.960 -0.000 0.000 0.242 44 G C 0.045 175.008 174.900 0.106 0.000 1.225 44 G CA -0.404 44.744 45.100 0.079 0.000 0.849 44 G HN 0.423 nan 8.290 nan 0.000 0.581 45 L N -0.446 120.849 121.223 0.121 0.000 2.473 45 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 45 L C 0.607 177.581 176.870 0.172 0.000 1.215 45 L CA 0.163 55.107 54.840 0.174 0.000 0.823 45 L CB 0.657 42.843 42.059 0.212 0.000 1.099 45 L HN 0.612 nan 8.230 nan 0.000 0.483 46 E N 0.985 121.293 120.200 0.180 0.000 2.361 46 E HA 0.104 4.454 4.350 -0.000 0.000 0.270 46 E C -1.618 175.091 176.600 0.182 0.000 0.911 46 E CA -0.627 55.883 56.400 0.182 0.000 0.818 46 E CB 0.865 30.652 29.700 0.145 0.000 1.332 46 E HN 0.475 nan 8.360 nan 0.000 0.402 47 W N 7.748 129.074 121.300 0.043 0.000 2.605 47 W HA 0.123 4.783 4.660 -0.000 0.000 0.327 47 W C 0.426 176.931 176.519 -0.022 0.000 1.332 47 W CA 0.077 57.431 57.345 0.016 0.000 1.403 47 W CB 0.460 29.934 29.460 0.024 0.000 1.452 47 W HN 0.717 nan 8.180 nan 0.000 0.503 48 M N 4.734 124.033 119.600 -0.503 0.000 2.288 48 M HA 0.184 4.663 4.480 -0.000 0.000 0.266 48 M C 1.127 176.919 176.300 -0.847 0.000 1.072 48 M CA 1.367 56.242 55.300 -0.709 0.000 1.132 48 M CB -0.285 31.905 32.600 -0.684 0.000 1.386 48 M HN 0.525 nan 8.290 nan 0.000 0.432 49 G N -0.933 106.926 108.800 -1.568 0.000 2.352 49 G HA2 0.415 4.375 3.960 -0.000 0.000 0.303 49 G HA3 0.415 4.375 3.960 -0.000 0.000 0.303 49 G C -1.234 173.159 174.900 -0.844 0.000 1.593 49 G CA -0.649 43.476 45.100 -1.625 0.000 0.963 49 G HN 0.335 nan 8.290 nan 0.000 0.685 50 G N -1.132 107.478 108.800 -0.318 0.000 3.176 50 G HA2 1.014 4.974 3.960 -0.000 0.000 0.272 50 G HA3 1.014 4.974 3.960 -0.000 0.000 0.272 50 G C -0.406 174.480 174.900 -0.023 0.000 1.349 50 G CA -0.024 45.093 45.100 0.028 0.000 0.953 50 G HN 1.640 nan 8.290 nan 0.000 0.559 51 I N -2.148 118.420 120.570 -0.004 0.000 3.356 51 I HA 0.334 4.504 4.170 -0.000 0.000 0.324 51 I C -2.340 173.725 176.117 -0.087 0.000 1.376 51 I CA -0.982 60.294 61.300 -0.039 0.000 1.077 51 I CB 1.022 39.013 38.000 -0.016 0.000 1.140 51 I HN 0.424 nan 8.210 nan 0.000 0.408 52 P HA 0.196 nan 4.420 nan 0.000 0.197 52 P C 1.241 178.657 177.300 0.193 0.000 1.115 52 P CA 1.541 64.686 63.100 0.075 0.000 0.896 52 P CB 0.176 31.882 31.700 0.011 0.000 0.737 53 V N -2.369 117.689 119.914 0.240 0.000 2.708 53 V HA -0.231 3.889 4.120 -0.000 0.000 0.264 53 V C 1.244 177.631 176.094 0.488 0.000 1.124 53 V CA 1.987 64.505 62.300 0.363 0.000 1.138 53 V CB -1.755 30.337 31.823 0.449 0.000 0.706 53 V HN 0.007 nan 8.190 nan 0.000 0.493 54 F N 0.724 120.677 119.950 0.004 0.000 2.728 54 F HA 0.622 5.149 4.527 -0.000 0.000 0.314 54 F C 2.143 177.953 175.800 0.016 0.000 1.094 54 F CA -0.354 57.650 58.000 0.007 0.000 1.217 54 F CB -0.264 38.736 39.000 -0.001 0.000 1.056 54 F HN 0.269 nan 8.300 nan 0.000 0.577 55 G N 0.498 109.430 108.800 0.219 0.000 2.916 55 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.234 55 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.234 55 G C 0.846 175.814 174.900 0.114 0.000 1.147 55 G CA 0.952 46.135 45.100 0.139 0.000 0.788 55 G HN 0.639 nan 8.290 nan 0.000 0.536 56 S N 0.503 116.273 115.700 0.117 0.000 2.601 56 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 56 S C 0.092 174.716 174.600 0.039 0.000 1.305 56 S CA 0.668 58.917 58.200 0.081 0.000 1.022 56 S CB 1.971 65.221 63.200 0.084 0.000 0.940 56 S HN 2.040 nan 8.310 nan 0.000 0.525 57 A N 1.879 124.678 122.820 -0.034 0.000 2.485 57 A HA 0.802 5.122 4.320 -0.000 0.000 0.292 57 A C -0.923 176.498 177.584 -0.271 0.000 1.147 57 A CA -1.150 50.784 52.037 -0.172 0.000 0.750 57 A CB 1.200 20.019 19.000 -0.302 0.000 1.331 57 A HN 1.001 nan 8.150 nan 0.000 0.419 58 N N -0.241 118.263 118.700 -0.327 0.000 2.225 58 N HA 0.612 5.352 4.740 -0.000 0.000 0.298 58 N C -1.928 173.399 175.510 -0.305 0.000 1.076 58 N CA -0.254 52.687 53.050 -0.182 0.000 0.792 58 N CB 1.474 40.011 38.487 0.083 0.000 1.498 58 N HN 0.510 nan 8.380 nan 0.000 0.474 59 Y N -0.195 120.172 120.300 0.111 0.000 2.562 59 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 59 Y C 0.443 176.466 175.900 0.205 0.000 1.025 59 Y CA -1.275 56.838 58.100 0.021 0.000 1.082 59 Y CB 1.271 39.733 38.460 0.003 0.000 1.264 59 Y HN 0.722 nan 8.280 nan 0.000 0.478 60 A N 1.628 124.699 122.820 0.418 0.000 2.407 60 A HA 0.146 4.466 4.320 -0.000 0.000 0.248 60 A C 1.167 178.972 177.584 0.368 0.000 1.082 60 A CA -0.320 52.012 52.037 0.493 0.000 0.785 60 A CB 0.358 19.716 19.000 0.597 0.000 1.020 60 A HN 1.030 nan 8.150 nan 0.000 0.489 61 Q N 0.957 120.917 119.800 0.267 0.000 1.850 61 Q HA -0.360 3.979 4.340 -0.000 0.000 0.285 61 Q C 1.969 178.032 176.000 0.104 0.000 1.057 61 Q CA 3.092 58.994 55.803 0.165 0.000 0.892 61 Q CB -0.356 28.455 28.738 0.121 0.000 1.003 61 Q HN 0.923 nan 8.270 nan 0.000 0.422 62 K N -0.795 119.627 120.400 0.037 0.000 2.304 62 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 62 K C 1.288 177.713 176.600 -0.291 0.000 1.044 62 K CA 2.074 58.276 56.287 -0.141 0.000 0.932 62 K CB -0.411 31.951 32.500 -0.231 0.000 0.735 62 K HN 0.227 nan 8.250 nan 0.000 0.468 63 F N 0.767 120.748 119.950 0.051 0.000 2.693 63 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 63 F C 0.624 176.396 175.800 -0.047 0.000 1.097 63 F CA -0.709 57.299 58.000 0.012 0.000 1.330 63 F CB 0.343 39.361 39.000 0.030 0.000 1.067 63 F HN 0.036 nan 8.300 nan 0.000 0.565 64 Q N 0.073 119.919 119.800 0.076 0.000 2.286 64 Q HA 0.457 4.797 4.340 -0.000 0.000 0.257 64 Q C 0.996 176.963 176.000 -0.055 0.000 0.941 64 Q CA 0.924 56.730 55.803 0.006 0.000 0.912 64 Q CB 1.113 29.890 28.738 0.065 0.000 1.192 64 Q HN 0.440 nan 8.270 nan 0.000 0.410 65 G N 3.816 112.544 108.800 -0.120 0.000 2.317 65 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.227 65 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.227 65 G C 0.643 175.479 174.900 -0.107 0.000 1.042 65 G CA 0.382 45.425 45.100 -0.096 0.000 0.623 65 G HN 0.640 nan 8.290 nan 0.000 0.509 66 R N -0.160 120.281 120.500 -0.098 0.000 2.397 66 R HA 0.637 4.977 4.340 -0.000 0.000 0.241 66 R C 0.503 176.754 176.300 -0.082 0.000 0.914 66 R CA 0.402 56.462 56.100 -0.068 0.000 1.071 66 R CB 1.009 31.292 30.300 -0.028 0.000 1.116 66 R HN 0.508 nan 8.270 nan 0.000 0.524 67 V N 1.008 120.811 119.914 -0.186 0.000 2.815 67 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 67 V C -1.218 174.564 176.094 -0.520 0.000 1.064 67 V CA -0.300 61.848 62.300 -0.254 0.000 0.952 67 V CB 2.375 34.100 31.823 -0.163 0.000 1.020 67 V HN 0.231 nan 8.190 nan 0.000 0.439 68 T N 6.946 121.345 114.554 -0.259 0.000 3.566 68 T HA 0.437 4.787 4.350 -0.000 0.000 0.330 68 T C -0.825 173.938 174.700 0.105 0.000 0.877 68 T CA -0.089 61.972 62.100 -0.065 0.000 1.030 68 T CB 0.376 69.201 68.868 -0.071 0.000 1.033 68 T HN 0.471 nan 8.240 nan 0.000 0.463 69 I N 3.853 124.627 120.570 0.339 0.000 2.321 69 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 69 I C 1.008 177.210 176.117 0.142 0.000 0.998 69 I CA -0.427 60.924 61.300 0.084 0.000 1.227 69 I CB 1.445 39.451 38.000 0.010 0.000 1.368 69 I HN 0.628 nan 8.210 nan 0.000 0.466 70 T N 2.596 117.252 114.554 0.171 0.000 2.905 70 T HA 0.912 5.262 4.350 -0.000 0.000 0.283 70 T C -0.556 174.331 174.700 0.311 0.000 1.031 70 T CA -1.012 61.213 62.100 0.209 0.000 1.002 70 T CB 2.210 71.180 68.868 0.169 0.000 1.200 70 T HN 0.664 nan 8.240 nan 0.000 0.560 71 A N 0.765 123.767 122.820 0.303 0.000 2.465 71 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 71 A C -1.315 176.477 177.584 0.347 0.000 1.041 71 A CA -0.675 51.603 52.037 0.401 0.000 0.718 71 A CB 1.537 20.762 19.000 0.375 0.000 1.266 71 A HN 0.800 nan 8.150 nan 0.000 0.403 72 D N 2.953 123.556 120.400 0.340 0.000 2.514 72 D HA 0.297 4.937 4.640 -0.000 0.000 0.267 72 D C 0.979 177.327 176.300 0.080 0.000 1.165 72 D CA -0.362 53.751 54.000 0.187 0.000 0.958 72 D CB 0.691 41.571 40.800 0.133 0.000 0.992 72 D HN 0.513 nan 8.370 nan 0.000 0.506 73 E N 1.429 121.732 120.200 0.173 0.000 2.169 73 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 73 E C 1.838 178.375 176.600 -0.105 0.000 1.016 73 E CA 1.482 57.905 56.400 0.038 0.000 0.817 73 E CB -0.901 29.000 29.700 0.334 0.000 0.736 73 E HN 0.351 nan 8.360 nan 0.000 0.462 74 A N 0.358 123.166 122.820 -0.020 0.000 2.234 74 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 74 A C 1.939 179.481 177.584 -0.071 0.000 1.167 74 A CA 1.966 53.986 52.037 -0.029 0.000 0.698 74 A CB -0.782 18.217 19.000 -0.002 0.000 0.779 74 A HN 0.485 nan 8.150 nan 0.000 0.475 75 T N -6.749 107.726 114.554 -0.131 0.000 3.087 75 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 75 T C 0.536 175.037 174.700 -0.332 0.000 0.956 75 T CA 0.806 62.820 62.100 -0.143 0.000 0.894 75 T CB -0.153 68.695 68.868 -0.033 0.000 1.160 75 T HN 0.662 nan 8.240 nan 0.000 0.532 76 S N 0.910 116.189 115.700 -0.702 0.000 3.587 76 S HA -0.141 4.329 4.470 -0.000 0.000 0.337 76 S C 0.252 174.095 174.600 -1.262 0.000 1.119 76 S CA 1.027 58.239 58.200 -1.646 0.000 0.976 76 S CB -2.251 60.489 63.200 -0.767 0.000 0.922 76 S HN 0.848 nan 8.310 nan 0.000 0.503 77 T N 1.237 115.435 114.554 -0.593 0.000 2.930 77 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 77 T C 0.097 174.939 174.700 0.236 0.000 1.052 77 T CA -0.499 61.556 62.100 -0.076 0.000 1.017 77 T CB 2.028 70.862 68.868 -0.057 0.000 1.137 77 T HN 0.114 nan 8.240 nan 0.000 0.511 78 T N 1.505 116.134 114.554 0.124 0.000 2.893 78 T HA 0.636 4.986 4.350 -0.000 0.000 0.291 78 T C -1.604 173.072 174.700 -0.040 0.000 1.028 78 T CA -0.474 61.789 62.100 0.270 0.000 0.995 78 T CB 0.748 69.869 68.868 0.422 0.000 1.051 78 T HN 0.430 nan 8.240 nan 0.000 0.470 79 Y N 1.543 121.978 120.300 0.225 0.000 2.391 79 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 79 Y C -0.002 175.752 175.900 -0.244 0.000 0.965 79 Y CA -1.145 56.969 58.100 0.025 0.000 1.067 79 Y CB 1.775 40.239 38.460 0.007 0.000 1.199 79 Y HN 0.289 nan 8.280 nan 0.000 0.450 80 M N 3.708 123.001 119.600 -0.513 0.000 2.101 80 M HA 0.309 4.789 4.480 -0.000 0.000 0.340 80 M C -1.015 175.046 176.300 -0.399 0.000 1.057 80 M CA -0.603 54.210 55.300 -0.813 0.000 0.984 80 M CB 1.020 32.535 32.600 -1.807 0.000 1.560 80 M HN 0.823 nan 8.290 nan 0.000 0.435 81 E N 4.950 125.007 120.200 -0.238 0.000 2.191 81 E HA 0.817 5.167 4.350 -0.000 0.000 0.274 81 E C -1.918 174.596 176.600 -0.143 0.000 0.948 81 E CA -0.366 55.943 56.400 -0.151 0.000 0.802 81 E CB 1.289 30.937 29.700 -0.087 0.000 1.137 81 E HN 0.752 nan 8.360 nan 0.000 0.397 82 L N 3.347 124.576 121.223 0.010 0.000 2.612 82 L HA 0.542 4.882 4.340 -0.000 0.000 0.256 82 L C -0.269 176.618 176.870 0.029 0.000 0.949 82 L CA -0.724 54.132 54.840 0.028 0.000 0.867 82 L CB 2.008 44.083 42.059 0.026 0.000 1.417 82 L HN 0.610 nan 8.230 nan 0.000 0.414 83 R N -0.103 120.424 120.500 0.045 0.000 3.150 83 R HA 0.488 4.828 4.340 -0.000 0.000 0.236 83 R C 0.373 176.708 176.300 0.058 0.000 1.469 83 R CA -0.685 55.438 56.100 0.038 0.000 1.045 83 R CB 1.020 31.338 30.300 0.029 0.000 1.481 83 R HN 0.498 nan 8.270 nan 0.000 0.506 84 S N 0.139 115.869 115.700 0.051 0.000 2.470 84 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 84 S C 0.759 175.412 174.600 0.089 0.000 1.024 84 S CA 0.735 58.974 58.200 0.065 0.000 0.931 84 S CB 0.082 63.302 63.200 0.034 0.000 0.791 84 S HN 0.561 nan 8.310 nan 0.000 0.513 85 E N 0.734 120.983 120.200 0.082 0.000 2.476 85 E HA 0.129 4.479 4.350 -0.000 0.000 0.191 85 E C 0.493 177.179 176.600 0.144 0.000 1.064 85 E CA 0.251 56.710 56.400 0.098 0.000 0.866 85 E CB -0.077 29.666 29.700 0.070 0.000 0.952 85 E HN 0.347 nan 8.360 nan 0.000 0.492 86 D N 0.872 121.373 120.400 0.168 0.000 2.339 86 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 86 D C -0.104 176.386 176.300 0.317 0.000 1.050 86 D CA 0.349 54.505 54.000 0.260 0.000 0.856 86 D CB 0.190 41.135 40.800 0.242 0.000 0.922 86 D HN 0.066 nan 8.370 nan 0.000 0.518 87 T N 1.551 116.246 114.554 0.235 0.000 2.817 87 T HA 0.463 4.813 4.350 -0.000 0.000 0.295 87 T C 0.278 175.123 174.700 0.241 0.000 0.958 87 T CA 0.017 62.262 62.100 0.242 0.000 1.157 87 T CB 0.996 69.990 68.868 0.210 0.000 0.898 87 T HN 0.177 nan 8.240 nan 0.000 0.536 88 A N 2.950 125.949 122.820 0.299 0.000 2.415 88 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 88 A C -1.241 176.458 177.584 0.192 0.000 1.019 88 A CA -0.820 51.318 52.037 0.169 0.000 0.603 88 A CB 0.557 19.566 19.000 0.015 0.000 1.382 88 A HN 0.527 nan 8.150 nan 0.000 0.483 89 V N 1.713 121.624 119.914 -0.004 0.000 2.372 89 V HA 0.339 4.459 4.120 -0.000 0.000 0.261 89 V C -1.109 174.785 176.094 -0.334 0.000 1.055 89 V CA 0.115 62.320 62.300 -0.159 0.000 0.930 89 V CB -0.292 31.346 31.823 -0.308 0.000 1.031 89 V HN 0.574 nan 8.190 nan 0.000 0.479 90 Y N 5.445 125.576 120.300 -0.281 0.000 2.404 90 Y HA 0.516 5.066 4.550 -0.000 0.000 0.344 90 Y C 0.094 175.911 175.900 -0.139 0.000 0.995 90 Y CA -0.636 57.402 58.100 -0.103 0.000 1.201 90 Y CB 0.491 39.005 38.460 0.091 0.000 1.151 90 Y HN 0.481 nan 8.280 nan 0.000 0.517 91 F N 2.067 122.172 119.950 0.257 0.000 2.483 91 F HA 0.607 5.134 4.527 -0.000 0.000 0.329 91 F C -0.101 175.553 175.800 -0.243 0.000 1.064 91 F CA -1.053 57.006 58.000 0.099 0.000 0.986 91 F CB 1.381 40.527 39.000 0.243 0.000 1.218 91 F HN 0.466 nan 8.300 nan 0.000 0.484 92 c N 1.227 119.578 118.600 -0.416 0.000 2.442 92 c HA 0.927 5.497 4.570 -0.000 0.000 0.335 92 c C -0.207 173.491 174.090 -0.653 0.000 1.134 92 c CA -0.701 54.941 56.329 -1.143 0.000 1.344 92 c CB -0.413 40.882 42.510 -2.025 0.000 1.956 92 c HN 1.026 nan 8.230 nan 0.000 0.438 93 A N 3.930 126.327 122.820 -0.705 0.000 2.247 93 A HA 0.977 5.297 4.320 -0.000 0.000 0.313 93 A C -0.343 176.917 177.584 -0.539 0.000 1.109 93 A CA -0.456 51.118 52.037 -0.772 0.000 0.890 93 A CB 1.096 19.212 19.000 -1.474 0.000 1.239 93 A HN 1.039 nan 8.150 nan 0.000 0.506 94 K N -1.149 118.960 120.400 -0.486 0.000 2.482 94 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 94 K C -0.165 176.226 176.600 -0.347 0.000 0.969 94 K CA 0.153 56.222 56.287 -0.364 0.000 0.842 94 K CB 1.714 34.007 32.500 -0.346 0.000 1.359 94 K HN 0.942 nan 8.250 nan 0.000 0.441 95 G N 0.534 109.163 108.800 -0.286 0.000 3.738 95 G HA2 0.186 4.146 3.960 -0.000 0.000 0.241 95 G HA3 0.186 4.146 3.960 -0.000 0.000 0.241 95 G C 0.445 175.237 174.900 -0.180 0.000 1.068 95 G CA 0.253 45.219 45.100 -0.223 0.000 0.899 95 G HN 0.761 nan 8.290 nan 0.000 0.519 101 D N 0.708 121.063 120.400 -0.074 0.000 2.144 101 D HA -0.103 4.537 4.640 -0.000 0.000 0.247 101 D C 0.962 177.319 176.300 0.096 0.000 1.166 101 D CA 1.012 55.002 54.000 -0.017 0.000 1.014 101 D CB -0.033 40.705 40.800 -0.103 0.000 1.532 101 D HN 0.344 nan 8.370 nan 0.000 0.551 102 V N -0.410 119.501 119.914 -0.006 0.000 2.732 102 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 102 V C -1.050 175.089 176.094 0.076 0.000 1.060 102 V CA -0.351 61.990 62.300 0.069 0.000 1.038 102 V CB 0.645 32.433 31.823 -0.058 0.000 1.003 102 V HN 0.253 nan 8.190 nan 0.000 0.481 103 W N 2.843 124.058 121.300 -0.142 0.000 3.207 103 W HA 0.811 5.471 4.660 -0.000 0.000 0.326 103 W C 0.531 176.995 176.519 -0.091 0.000 1.190 103 W CA -0.076 57.180 57.345 -0.148 0.000 1.011 103 W CB 0.905 30.238 29.460 -0.211 0.000 1.511 103 W HN 0.854 nan 8.180 nan 0.000 0.606 104 G N -0.093 108.846 108.800 0.232 0.000 2.568 104 G HA2 0.346 4.306 3.960 -0.000 0.000 0.293 104 G HA3 0.346 4.306 3.960 -0.000 0.000 0.293 104 G C 0.298 175.347 174.900 0.248 0.000 1.347 104 G CA -0.388 44.815 45.100 0.171 0.000 1.039 104 G HN 0.455 nan 8.290 nan 0.000 0.523 105 Q N -0.763 119.152 119.800 0.191 0.000 2.398 105 Q HA 0.311 4.651 4.340 -0.000 0.000 0.204 105 Q C 0.909 177.059 176.000 0.251 0.000 0.932 105 Q CA 0.968 56.880 55.803 0.182 0.000 0.916 105 Q CB 0.213 29.009 28.738 0.096 0.000 1.024 105 Q HN 1.566 nan 8.270 nan 0.000 0.504 106 G N -0.021 108.925 108.800 0.242 0.000 2.566 106 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.599 106 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.599 106 G C -0.965 173.904 174.900 -0.050 0.000 1.292 106 G CA -0.345 44.723 45.100 -0.053 0.000 0.922 106 G HN 0.208 nan 8.290 nan 0.000 0.514 107 T N 0.376 114.859 114.554 -0.118 0.000 3.295 107 T HA 0.579 4.929 4.350 -0.000 0.000 0.331 107 T C -0.431 174.268 174.700 -0.002 0.000 1.142 107 T CA 0.028 62.124 62.100 -0.007 0.000 1.078 107 T CB 1.698 70.612 68.868 0.078 0.000 1.150 107 T HN 0.827 nan 8.240 nan 0.000 0.465 108 T N 3.181 117.725 114.554 -0.017 0.000 2.811 108 T HA 0.422 4.772 4.350 -0.000 0.000 0.309 108 T C -0.017 174.678 174.700 -0.009 0.000 1.005 108 T CA -0.311 61.787 62.100 -0.003 0.000 0.955 108 T CB 0.196 69.044 68.868 -0.034 0.000 0.970 108 T HN 0.345 nan 8.240 nan 0.000 0.496 109 V N 5.098 125.027 119.914 0.025 0.000 2.293 109 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 109 V C 0.536 176.670 176.094 0.066 0.000 1.021 109 V CA -0.701 61.584 62.300 -0.024 0.000 0.815 109 V CB 1.017 32.720 31.823 -0.199 0.000 1.025 109 V HN 0.820 nan 8.190 nan 0.000 0.448 110 T N 4.763 119.356 114.554 0.066 0.000 2.806 110 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 110 T C -0.115 174.702 174.700 0.195 0.000 0.966 110 T CA -0.259 61.935 62.100 0.156 0.000 1.060 110 T CB 1.509 70.472 68.868 0.157 0.000 0.927 110 T HN 0.333 nan 8.240 nan 0.000 0.485 111 V N 2.107 122.148 119.914 0.212 0.000 2.487 111 V HA 0.928 5.048 4.120 -0.000 0.000 0.298 111 V C -0.094 176.108 176.094 0.180 0.000 1.028 111 V CA -0.770 61.633 62.300 0.173 0.000 0.860 111 V CB 1.040 32.934 31.823 0.119 0.000 0.991 111 V HN 1.190 nan 8.190 nan 0.000 0.427 112 A N 2.919 125.824 122.820 0.142 0.000 2.594 112 A HA 0.553 4.873 4.320 -0.000 0.000 0.301 112 A C -0.095 177.444 177.584 -0.076 0.000 1.022 112 A CA -0.052 51.996 52.037 0.018 0.000 0.738 112 A CB 0.955 19.949 19.000 -0.010 0.000 1.263 112 A HN 1.414 nan 8.150 nan 0.000 0.409 113 S N 0.669 116.303 115.700 -0.110 0.000 3.864 113 S HA 0.551 5.021 4.470 -0.000 0.000 0.202 113 S C 0.358 174.836 174.600 -0.204 0.000 1.402 113 S CA 0.453 58.584 58.200 -0.115 0.000 1.072 113 S CB -0.732 62.421 63.200 -0.078 0.000 1.383 113 S HN 2.215 nan 8.310 nan 0.000 0.458 114 A N 0.962 123.566 122.820 -0.359 0.000 2.539 114 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 114 A C -0.139 177.190 177.584 -0.427 0.000 1.073 114 A CA -0.763 50.988 52.037 -0.478 0.000 0.700 114 A CB 1.515 20.064 19.000 -0.751 0.000 1.296 114 A HN 0.417 nan 8.150 nan 0.000 0.405 115 S N 0.186 115.797 115.700 -0.148 0.000 2.654 115 S HA 0.605 5.075 4.470 -0.000 0.000 0.283 115 S C 0.393 175.208 174.600 0.359 0.000 1.180 115 S CA -0.371 57.905 58.200 0.127 0.000 1.021 115 S CB 1.189 64.438 63.200 0.081 0.000 1.018 115 S HN 0.804 nan 8.310 nan 0.000 0.532 116 T N 2.853 117.666 114.554 0.431 0.000 2.908 116 T HA 0.164 4.514 4.350 -0.000 0.000 0.325 116 T C 0.031 174.872 174.700 0.235 0.000 1.092 116 T CA 0.314 62.640 62.100 0.376 0.000 1.125 116 T CB -0.024 68.975 68.868 0.218 0.000 1.016 116 T HN 0.507 nan 8.240 nan 0.000 0.550 117 K N 0.726 121.228 120.400 0.170 0.000 2.578 117 K HA 0.352 4.672 4.320 -0.000 0.000 0.263 117 K C -0.097 176.456 176.600 -0.078 0.000 0.973 117 K CA -0.526 55.803 56.287 0.069 0.000 0.909 117 K CB 1.017 33.573 32.500 0.093 0.000 1.326 117 K HN 0.833 nan 8.250 nan 0.000 0.440 118 G N 4.043 112.800 108.800 -0.071 0.000 2.614 118 G HA2 0.278 4.238 3.960 -0.000 0.000 0.239 118 G HA3 0.278 4.238 3.960 -0.000 0.000 0.239 118 G C -2.380 172.469 174.900 -0.085 0.000 1.240 118 G CA -0.650 44.364 45.100 -0.142 0.000 0.842 118 G HN 0.407 nan 8.290 nan 0.000 0.584 119 P HA 0.294 nan 4.420 nan 0.000 0.285 119 P C -0.089 177.163 177.300 -0.080 0.000 1.269 119 P CA -0.480 62.623 63.100 0.006 0.000 0.844 119 P CB 1.847 33.557 31.700 0.018 0.000 1.094 120 S N -0.204 115.430 115.700 -0.110 0.000 2.625 120 S HA 0.487 4.957 4.470 -0.000 0.000 0.262 120 S C 0.026 174.296 174.600 -0.550 0.000 1.223 120 S CA -0.380 57.644 58.200 -0.295 0.000 0.993 120 S CB 0.251 63.291 63.200 -0.267 0.000 1.051 120 S HN 0.389 nan 8.310 nan 0.000 0.562 121 V N 1.471 120.815 119.914 -0.950 0.000 2.775 121 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 121 V C -1.954 173.696 176.094 -0.741 0.000 1.226 121 V CA -0.576 61.293 62.300 -0.718 0.000 0.934 121 V CB 1.179 32.814 31.823 -0.314 0.000 1.056 121 V HN 0.704 nan 8.190 nan 0.000 0.436 122 F N 5.377 125.349 119.950 0.037 0.000 2.539 122 F HA 0.609 5.136 4.527 -0.000 0.000 0.318 122 F C -2.308 173.530 175.800 0.063 0.000 1.135 122 F CA -2.971 55.056 58.000 0.045 0.000 0.915 122 F CB 2.142 41.169 39.000 0.045 0.000 1.176 122 F HN 0.240 nan 8.300 nan 0.000 0.440 123 P HA 0.064 nan 4.420 nan 0.000 0.264 123 P C 0.021 177.433 177.300 0.186 0.000 1.229 123 P CA 0.222 63.441 63.100 0.198 0.000 0.780 123 P CB 0.742 32.543 31.700 0.169 0.000 0.808 124 L N 2.821 124.158 121.223 0.191 0.000 2.922 124 L HA 0.152 4.492 4.340 -0.000 0.000 0.244 124 L C 1.303 178.248 176.870 0.125 0.000 1.324 124 L CA -0.521 54.411 54.840 0.154 0.000 1.172 124 L CB -1.035 41.122 42.059 0.162 0.000 1.545 124 L HN 0.399 nan 8.230 nan 0.000 0.438 125 A N 1.133 124.027 122.820 0.123 0.000 2.545 125 A HA -0.080 4.240 4.320 -0.000 0.000 0.251 125 A C -2.202 175.430 177.584 0.079 0.000 1.021 125 A CA -0.272 51.827 52.037 0.103 0.000 0.970 125 A CB -0.656 18.395 19.000 0.086 0.000 0.842 125 A HN 0.221 nan 8.150 nan 0.000 0.430 126 P HA 0.410 nan 4.420 nan 0.000 0.297 126 P C -0.225 177.104 177.300 0.048 0.000 1.342 126 P CA -0.008 63.125 63.100 0.056 0.000 0.801 126 P CB 1.441 33.178 31.700 0.060 0.000 0.920 127 S N 1.014 116.736 115.700 0.036 0.000 3.132 127 S HA 0.392 4.862 4.470 -0.000 0.000 0.322 127 S C 1.467 176.080 174.600 0.022 0.000 1.124 127 S CA 0.185 58.403 58.200 0.030 0.000 0.906 127 S CB 0.103 63.321 63.200 0.029 0.000 1.349 127 S HN 0.256 nan 8.310 nan 0.000 0.686 128 S N 1.659 117.370 115.700 0.018 0.000 2.369 128 S HA -0.143 4.326 4.470 -0.000 0.000 0.225 128 S C 0.800 175.407 174.600 0.012 0.000 1.043 128 S CA 1.037 59.245 58.200 0.014 0.000 1.074 128 S CB -1.054 62.153 63.200 0.011 0.000 0.962 128 S HN 0.672 nan 8.310 nan 0.000 0.433 129 K N 1.981 122.388 120.400 0.013 0.000 2.715 129 K HA 0.320 4.640 4.320 -0.000 0.000 0.248 129 K C 0.162 176.770 176.600 0.013 0.000 1.276 129 K CA 0.300 56.594 56.287 0.011 0.000 1.209 129 K CB -0.136 32.371 32.500 0.010 0.000 1.509 129 K HN 0.402 nan 8.250 nan 0.000 0.261 130 S N -0.080 115.627 115.700 0.012 0.000 2.946 130 S HA -0.001 4.469 4.470 -0.000 0.000 0.194 130 S C -0.506 174.097 174.600 0.006 0.000 0.773 130 S CA -0.170 58.037 58.200 0.012 0.000 1.082 130 S CB -0.029 63.183 63.200 0.019 0.000 1.393 130 S HN 0.574 nan 8.310 nan 0.000 0.551 131 T N -1.400 113.156 114.554 0.004 0.000 2.792 131 T HA 0.801 5.151 4.350 -0.000 0.000 0.303 131 T C -0.850 173.850 174.700 -0.000 0.000 1.310 131 T CA -0.345 61.755 62.100 0.001 0.000 1.007 131 T CB 1.607 70.478 68.868 0.006 0.000 1.335 131 T HN 0.587 nan 8.240 nan 0.000 0.504 132 S N -0.496 115.203 115.700 -0.002 0.000 2.581 132 S HA 0.564 5.034 4.470 -0.000 0.000 0.306 132 S C 0.419 175.017 174.600 -0.003 0.000 1.080 132 S CA 0.865 59.063 58.200 -0.002 0.000 0.925 132 S CB 0.356 63.554 63.200 -0.004 0.000 1.128 132 S HN 2.633 nan 8.310 nan 0.000 0.451 133 G N 3.904 112.703 108.800 -0.001 0.000 2.536 133 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.280 133 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.280 133 G C 0.704 175.604 174.900 0.000 0.000 1.152 133 G CA 0.228 45.327 45.100 -0.001 0.000 0.970 133 G HN 1.925 nan 8.290 nan 0.000 0.549 134 G N -0.299 108.501 108.800 -0.001 0.000 3.605 134 G HA2 0.499 4.459 3.960 -0.000 0.000 0.277 134 G HA3 0.499 4.459 3.960 -0.000 0.000 0.277 134 G C 0.164 175.064 174.900 0.000 0.000 1.093 134 G CA 1.326 46.427 45.100 0.002 0.000 0.821 134 G HN 0.902 nan 8.290 nan 0.000 0.532 135 T N 0.856 115.408 114.554 -0.004 0.000 2.809 135 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 135 T C -0.229 174.465 174.700 -0.011 0.000 0.992 135 T CA -0.140 61.954 62.100 -0.010 0.000 0.957 135 T CB 1.577 70.434 68.868 -0.018 0.000 0.942 135 T HN 0.323 nan 8.240 nan 0.000 0.439 136 A N 2.619 125.432 122.820 -0.012 0.000 2.330 136 A HA 0.979 5.299 4.320 -0.000 0.000 0.329 136 A C -0.588 176.973 177.584 -0.039 0.000 1.135 136 A CA -0.858 51.172 52.037 -0.010 0.000 0.817 136 A CB 1.244 20.250 19.000 0.010 0.000 1.269 136 A HN 1.014 nan 8.150 nan 0.000 0.469 137 A N 1.362 124.157 122.820 -0.042 0.000 2.402 137 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 137 A C -0.156 177.389 177.584 -0.066 0.000 1.051 137 A CA -0.495 51.492 52.037 -0.082 0.000 0.716 137 A CB 0.260 19.222 19.000 -0.065 0.000 1.223 137 A HN 1.616 nan 8.150 nan 0.000 0.425 138 L N 1.366 122.510 121.223 -0.131 0.000 2.891 138 L HA 1.072 5.412 4.340 -0.000 0.000 0.216 138 L C 0.474 177.327 176.870 -0.029 0.000 1.209 138 L CA -0.481 54.323 54.840 -0.059 0.000 0.957 138 L CB 0.674 42.689 42.059 -0.074 0.000 1.876 138 L HN 1.143 nan 8.230 nan 0.000 0.532 139 G N -2.118 106.759 108.800 0.127 0.000 2.325 139 G HA2 0.373 4.333 3.960 -0.000 0.000 0.297 139 G HA3 0.373 4.333 3.960 -0.000 0.000 0.297 139 G C -2.197 172.966 174.900 0.440 0.000 1.448 139 G CA -0.504 44.784 45.100 0.312 0.000 0.838 139 G HN 0.754 nan 8.290 nan 0.000 0.579 140 c N 0.478 119.345 118.600 0.445 0.000 2.340 140 c HA 0.633 5.203 4.570 -0.000 0.000 0.323 140 c C -0.009 174.178 174.090 0.161 0.000 1.260 140 c CA -0.636 55.826 56.329 0.222 0.000 1.464 140 c CB 0.265 42.769 42.510 -0.009 0.000 2.156 140 c HN 0.856 nan 8.230 nan 0.000 0.476 141 L N 7.110 128.420 121.223 0.144 0.000 2.282 141 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 141 L C -0.335 176.557 176.870 0.037 0.000 1.075 141 L CA 0.458 55.383 54.840 0.142 0.000 0.839 141 L CB 0.332 42.523 42.059 0.221 0.000 1.219 141 L HN 0.451 nan 8.230 nan 0.000 0.434 142 V N 5.531 125.472 119.914 0.045 0.000 2.607 142 V HA 0.519 4.639 4.120 -0.000 0.000 0.289 142 V C 0.229 176.407 176.094 0.141 0.000 1.053 142 V CA -0.543 61.756 62.300 -0.002 0.000 0.996 142 V CB 1.331 33.153 31.823 -0.002 0.000 0.995 142 V HN 0.841 nan 8.190 nan 0.000 0.476 143 K N 2.086 122.552 120.400 0.110 0.000 2.551 143 K HA 0.308 4.628 4.320 -0.000 0.000 0.269 143 K C -1.358 175.345 176.600 0.171 0.000 0.949 143 K CA -0.649 55.742 56.287 0.173 0.000 0.849 143 K CB 1.698 34.307 32.500 0.182 0.000 1.411 143 K HN 0.701 nan 8.250 nan 0.000 0.432 144 D N 2.204 122.635 120.400 0.053 0.000 2.956 144 D HA -0.209 4.431 4.640 -0.000 0.000 0.240 144 D C -1.176 175.165 176.300 0.068 0.000 1.141 144 D CA 1.407 55.410 54.000 0.004 0.000 0.820 144 D CB -1.067 39.761 40.800 0.048 0.000 0.988 144 D HN 0.454 nan 8.370 nan 0.000 0.417 145 Y N -1.343 118.999 120.300 0.069 0.000 2.662 145 Y HA 0.828 5.378 4.550 -0.000 0.000 0.335 145 Y C -0.751 175.301 175.900 0.253 0.000 1.066 145 Y CA -1.747 56.363 58.100 0.017 0.000 1.116 145 Y CB 1.496 39.858 38.460 -0.163 0.000 1.308 145 Y HN -0.023 nan 8.280 nan 0.000 0.502 146 F N 2.306 122.358 119.950 0.170 0.000 2.660 146 F HA 0.585 5.112 4.527 -0.000 0.000 0.320 146 F C -3.247 172.722 175.800 0.281 0.000 1.099 146 F CA -1.757 56.401 58.000 0.264 0.000 1.061 146 F CB 1.999 41.104 39.000 0.175 0.000 1.300 146 F HN 0.445 nan 8.300 nan 0.000 0.479 147 P HA 0.301 nan 4.420 nan 0.000 0.346 147 P C -0.954 176.324 177.300 -0.038 0.000 1.263 147 P CA -0.218 62.594 63.100 -0.479 0.000 0.777 147 P CB 1.330 32.491 31.700 -0.898 0.000 1.541 148 E N 0.261 120.297 120.200 -0.274 0.000 2.404 148 E HA 0.237 4.587 4.350 -0.000 0.000 0.261 148 E C -1.730 174.788 176.600 -0.137 0.000 1.074 148 E CA -0.699 55.586 56.400 -0.193 0.000 0.917 148 E CB -0.185 29.336 29.700 -0.298 0.000 0.965 148 E HN 0.436 nan 8.360 nan 0.000 0.433 149 P HA 0.438 nan 4.420 nan 0.000 0.310 149 P C -1.380 175.864 177.300 -0.093 0.000 1.259 149 P CA -0.699 62.357 63.100 -0.072 0.000 0.928 149 P CB 1.860 33.510 31.700 -0.083 0.000 1.372 150 V N 0.012 119.862 119.914 -0.106 0.000 2.612 150 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 150 V C -0.131 175.884 176.094 -0.132 0.000 1.059 150 V CA -0.246 61.950 62.300 -0.173 0.000 0.886 150 V CB 1.538 33.124 31.823 -0.395 0.000 1.007 150 V HN 0.951 nan 8.190 nan 0.000 0.426 151 T N 3.895 118.377 114.554 -0.121 0.000 2.874 151 T HA 0.756 5.106 4.350 -0.000 0.000 0.281 151 T C -0.644 173.989 174.700 -0.111 0.000 0.994 151 T CA -0.525 61.518 62.100 -0.095 0.000 1.015 151 T CB 1.633 70.450 68.868 -0.084 0.000 1.028 151 T HN 0.819 nan 8.240 nan 0.000 0.523 152 V N 2.536 122.394 119.914 -0.094 0.000 2.614 152 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 152 V C -0.187 175.839 176.094 -0.112 0.000 1.031 152 V CA -0.851 61.367 62.300 -0.138 0.000 0.899 152 V CB 1.247 32.997 31.823 -0.121 0.000 1.037 152 V HN 1.245 nan 8.190 nan 0.000 0.456 153 S N 2.831 118.449 115.700 -0.137 0.000 2.472 153 S HA 0.777 5.247 4.470 -0.000 0.000 0.303 153 S C -1.041 173.505 174.600 -0.091 0.000 1.099 153 S CA -0.639 57.532 58.200 -0.047 0.000 1.077 153 S CB 1.281 64.470 63.200 -0.019 0.000 1.031 153 S HN 0.501 nan 8.310 nan 0.000 0.487 154 W N 1.450 122.747 121.300 -0.005 0.000 2.375 154 W HA 0.457 5.117 4.660 -0.000 0.000 0.336 154 W C 0.732 177.269 176.519 0.029 0.000 1.160 154 W CA -0.323 57.029 57.345 0.012 0.000 1.266 154 W CB 0.270 29.730 29.460 -0.000 0.000 1.195 154 W HN 0.740 nan 8.180 nan 0.000 0.599 155 N N 1.558 120.458 118.700 0.333 0.000 2.696 155 N HA -0.272 4.468 4.740 -0.000 0.000 0.254 155 N C 0.341 175.927 175.510 0.127 0.000 0.988 155 N CA 1.751 54.932 53.050 0.219 0.000 0.775 155 N CB -1.361 37.272 38.487 0.242 0.000 0.933 155 N HN 0.559 nan 8.380 nan 0.000 0.539 156 S N -2.003 113.746 115.700 0.081 0.000 3.550 156 S HA -0.186 4.284 4.470 -0.000 0.000 0.372 156 S C 1.331 175.960 174.600 0.048 0.000 0.966 156 S CA 1.718 59.942 58.200 0.040 0.000 1.229 156 S CB -1.397 61.819 63.200 0.027 0.000 0.917 156 S HN 1.535 nan 8.310 nan 0.000 0.496 157 G N -0.171 108.669 108.800 0.067 0.000 2.299 157 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 157 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 157 G C 1.176 176.118 174.900 0.069 0.000 1.027 157 G CA 1.042 46.177 45.100 0.058 0.000 0.619 157 G HN 1.874 nan 8.290 nan 0.000 0.513 158 A N 0.538 123.407 122.820 0.081 0.000 1.837 158 A HA 0.324 4.644 4.320 -0.000 0.000 0.216 158 A C 1.559 179.192 177.584 0.081 0.000 1.210 158 A CA 1.862 53.945 52.037 0.077 0.000 0.632 158 A CB -0.651 18.402 19.000 0.088 0.000 0.843 158 A HN 1.677 nan 8.150 nan 0.000 0.448 159 L N 0.935 122.228 121.223 0.117 0.000 2.601 159 L HA 0.142 4.482 4.340 -0.000 0.000 0.277 159 L C 1.125 178.029 176.870 0.055 0.000 1.219 159 L CA 1.928 56.814 54.840 0.078 0.000 0.915 159 L CB 0.431 42.535 42.059 0.075 0.000 1.160 159 L HN 0.588 nan 8.230 nan 0.000 0.494 160 T N -0.641 113.919 114.554 0.010 0.000 3.048 160 T HA 0.177 4.527 4.350 -0.000 0.000 0.254 160 T C 0.748 175.429 174.700 -0.032 0.000 0.942 160 T CA 0.425 62.526 62.100 0.001 0.000 0.931 160 T CB -0.252 68.619 68.868 0.004 0.000 1.220 160 T HN 0.570 nan 8.240 nan 0.000 0.503 161 S N 0.663 116.338 115.700 -0.042 0.000 2.584 161 S HA 0.485 4.955 4.470 -0.000 0.000 0.273 161 S C 1.342 175.898 174.600 -0.073 0.000 1.311 161 S CA 0.492 58.663 58.200 -0.049 0.000 1.034 161 S CB -0.008 63.170 63.200 -0.035 0.000 0.939 161 S HN 1.463 nan 8.310 nan 0.000 0.513 162 G N 2.206 110.978 108.800 -0.046 0.000 2.366 162 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.299 162 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.299 162 G C -0.213 174.668 174.900 -0.032 0.000 1.020 162 G CA 0.414 45.505 45.100 -0.015 0.000 1.026 162 G HN 1.008 nan 8.290 nan 0.000 0.512 163 V N 0.971 120.855 119.914 -0.051 0.000 2.349 163 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 163 V C -0.222 175.827 176.094 -0.075 0.000 1.014 163 V CA -0.994 61.268 62.300 -0.064 0.000 0.826 163 V CB 1.360 33.138 31.823 -0.074 0.000 1.009 163 V HN 0.431 nan 8.190 nan 0.000 0.431 164 H N 2.198 121.184 119.070 -0.140 0.000 2.741 164 H HA 0.365 4.921 4.556 -0.000 0.000 0.282 164 H C 0.424 175.578 175.328 -0.290 0.000 1.122 164 H CA -0.141 55.733 56.048 -0.289 0.000 1.293 164 H CB 0.699 30.163 29.762 -0.496 0.000 1.415 164 H HN 0.539 nan 8.280 nan 0.000 0.472 165 T N 5.529 119.996 114.554 -0.145 0.000 2.992 165 T HA 0.131 4.481 4.350 -0.000 0.000 0.299 165 T C 0.395 175.081 174.700 -0.023 0.000 1.027 165 T CA -0.485 61.611 62.100 -0.006 0.000 1.001 165 T CB -0.751 68.134 68.868 0.028 0.000 1.005 165 T HN 0.279 nan 8.240 nan 0.000 0.599 166 F N 3.203 123.227 119.950 0.123 0.000 2.628 166 F HA 0.175 4.702 4.527 -0.000 0.000 0.346 166 F C -1.377 174.483 175.800 0.099 0.000 1.188 166 F CA -1.431 56.637 58.000 0.113 0.000 1.376 166 F CB -0.265 38.806 39.000 0.118 0.000 1.104 166 F HN 0.326 nan 8.300 nan 0.000 0.616 167 P HA 0.255 nan 4.420 nan 0.000 0.274 167 P C -1.030 176.405 177.300 0.224 0.000 1.246 167 P CA -0.439 62.785 63.100 0.208 0.000 0.795 167 P CB 0.576 32.383 31.700 0.178 0.000 1.006 168 A N 1.158 124.097 122.820 0.198 0.000 2.327 168 A HA 0.430 4.750 4.320 -0.000 0.000 0.255 168 A C -0.390 177.329 177.584 0.224 0.000 1.099 168 A CA -0.095 52.085 52.037 0.238 0.000 0.801 168 A CB 0.117 19.255 19.000 0.230 0.000 1.062 168 A HN 0.403 nan 8.150 nan 0.000 0.496 169 V N 1.262 121.313 119.914 0.229 0.000 2.686 169 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 169 V C -1.156 175.013 176.094 0.124 0.000 1.065 169 V CA -0.683 61.710 62.300 0.156 0.000 0.894 169 V CB 1.667 33.538 31.823 0.080 0.000 1.004 169 V HN 0.849 nan 8.190 nan 0.000 0.424 170 L N 6.015 127.270 121.223 0.054 0.000 2.305 170 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 170 L C 0.104 176.858 176.870 -0.194 0.000 1.085 170 L CA 0.540 55.248 54.840 -0.221 0.000 0.813 170 L CB 1.224 43.197 42.059 -0.143 0.000 1.157 170 L HN 0.728 nan 8.230 nan 0.000 0.436 171 Q N 1.352 120.986 119.800 -0.277 0.000 2.248 171 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 171 Q C 1.154 177.053 176.000 -0.169 0.000 1.007 171 Q CA 0.027 55.724 55.803 -0.176 0.000 0.877 171 Q CB 1.701 30.346 28.738 -0.156 0.000 1.315 171 Q HN 0.831 nan 8.270 nan 0.000 0.454 172 S N 0.144 115.776 115.700 -0.114 0.000 2.365 172 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 172 S C 1.700 176.228 174.600 -0.121 0.000 1.039 172 S CA 1.962 60.103 58.200 -0.099 0.000 1.033 172 S CB -0.489 62.669 63.200 -0.070 0.000 0.887 172 S HN 0.586 nan 8.310 nan 0.000 0.447 173 S N 1.411 117.039 115.700 -0.121 0.000 2.389 173 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 173 S C 1.885 176.377 174.600 -0.180 0.000 1.052 173 S CA 1.713 59.836 58.200 -0.128 0.000 1.053 173 S CB -1.116 62.017 63.200 -0.112 0.000 0.886 173 S HN 1.283 nan 8.310 nan 0.000 0.456 174 G N -0.190 108.467 108.800 -0.240 0.000 2.617 174 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.197 174 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.197 174 G C -0.061 174.586 174.900 -0.421 0.000 1.017 174 G CA -0.264 44.640 45.100 -0.326 0.000 0.713 174 G HN 0.390 nan 8.290 nan 0.000 0.481 175 L N 1.264 122.295 121.223 -0.320 0.000 2.399 175 L HA 0.681 5.021 4.340 -0.000 0.000 0.266 175 L C 0.725 177.354 176.870 -0.403 0.000 1.114 175 L CA -1.227 53.472 54.840 -0.235 0.000 0.804 175 L CB 0.409 42.394 42.059 -0.124 0.000 1.146 175 L HN 0.208 nan 8.230 nan 0.000 0.451 176 Y N -0.313 119.772 120.300 -0.358 0.000 2.418 176 Y HA 0.606 5.156 4.550 -0.000 0.000 0.327 176 Y C 0.640 176.102 175.900 -0.730 0.000 1.309 176 Y CA -0.439 57.389 58.100 -0.454 0.000 1.423 176 Y CB 1.438 39.672 38.460 -0.378 0.000 1.423 176 Y HN 0.541 nan 8.280 nan 0.000 0.532 177 S N 0.230 115.814 115.700 -0.193 0.000 2.578 177 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 177 S C -1.970 172.758 174.600 0.212 0.000 1.126 177 S CA -0.715 57.496 58.200 0.019 0.000 0.878 177 S CB 0.518 63.727 63.200 0.015 0.000 1.091 177 S HN 0.628 nan 8.310 nan 0.000 0.450 178 L N 0.827 122.235 121.223 0.309 0.000 2.630 178 L HA 1.069 5.409 4.340 -0.000 0.000 0.249 178 L C -0.635 176.366 176.870 0.219 0.000 1.130 178 L CA -0.734 54.257 54.840 0.251 0.000 0.987 178 L CB 0.795 43.028 42.059 0.290 0.000 1.575 178 L HN 0.775 nan 8.230 nan 0.000 0.386 179 S N -1.688 114.163 115.700 0.253 0.000 2.587 179 S HA 0.777 5.247 4.470 -0.000 0.000 0.269 179 S C -1.070 173.759 174.600 0.381 0.000 1.154 179 S CA -0.270 58.084 58.200 0.257 0.000 0.824 179 S CB 1.047 64.369 63.200 0.203 0.000 1.118 179 S HN 1.129 nan 8.310 nan 0.000 0.462 180 S N 0.985 116.902 115.700 0.361 0.000 2.789 180 S HA 0.588 5.058 4.470 -0.000 0.000 0.286 180 S C -0.475 174.392 174.600 0.444 0.000 1.153 180 S CA -0.512 57.936 58.200 0.414 0.000 1.084 180 S CB 0.122 63.563 63.200 0.403 0.000 1.036 180 S HN 1.482 nan 8.310 nan 0.000 0.484 181 V N 2.914 123.035 119.914 0.346 0.000 2.743 181 V HA 0.881 5.001 4.120 -0.000 0.000 0.301 181 V C 0.070 176.166 176.094 0.004 0.000 1.057 181 V CA -0.609 61.803 62.300 0.186 0.000 1.006 181 V CB 1.459 33.398 31.823 0.193 0.000 1.024 181 V HN 0.658 nan 8.190 nan 0.000 0.473 182 V N 2.980 122.766 119.914 -0.214 0.000 2.462 182 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 182 V C -0.016 175.892 176.094 -0.310 0.000 1.020 182 V CA 0.133 62.212 62.300 -0.369 0.000 0.857 182 V CB 1.639 32.958 31.823 -0.841 0.000 1.013 182 V HN 1.221 nan 8.190 nan 0.000 0.431 183 T N 6.877 121.322 114.554 -0.181 0.000 2.738 183 T HA 0.525 4.875 4.350 -0.000 0.000 0.294 183 T C -0.112 174.499 174.700 -0.149 0.000 0.914 183 T CA 0.463 62.480 62.100 -0.138 0.000 1.052 183 T CB 0.114 68.932 68.868 -0.083 0.000 0.897 183 T HN 1.214 nan 8.240 nan 0.000 0.522 184 V N 3.986 123.801 119.914 -0.166 0.000 3.240 184 V HA 0.853 4.972 4.120 -0.000 0.000 0.306 184 V C -2.882 173.186 176.094 -0.044 0.000 1.227 184 V CA -2.983 59.243 62.300 -0.124 0.000 1.047 184 V CB 1.283 32.991 31.823 -0.191 0.000 1.203 184 V HN 0.471 nan 8.190 nan 0.000 0.471 185 P HA 0.358 nan 4.420 nan 0.000 0.276 185 P C 0.550 177.873 177.300 0.038 0.000 1.235 185 P CA 0.250 63.363 63.100 0.020 0.000 0.772 185 P CB 1.249 32.967 31.700 0.030 0.000 0.871 186 S N 2.279 117.993 115.700 0.024 0.000 2.365 186 S HA -0.205 4.265 4.470 -0.000 0.000 0.221 186 S C 1.957 176.580 174.600 0.037 0.000 1.037 186 S CA 2.351 60.568 58.200 0.029 0.000 1.060 186 S CB -1.016 62.194 63.200 0.017 0.000 0.974 186 S HN 0.668 nan 8.310 nan 0.000 0.427 187 S N 2.482 118.198 115.700 0.027 0.000 2.378 187 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 187 S C 1.770 176.386 174.600 0.026 0.000 1.052 187 S CA 1.534 59.747 58.200 0.022 0.000 1.084 187 S CB -1.204 62.005 63.200 0.015 0.000 0.950 187 S HN 0.695 nan 8.310 nan 0.000 0.440 188 S N 1.593 117.319 115.700 0.042 0.000 2.889 188 S HA 0.172 4.642 4.470 -0.000 0.000 0.235 188 S C 1.171 175.793 174.600 0.036 0.000 0.978 188 S CA 0.228 58.453 58.200 0.043 0.000 1.010 188 S CB -0.925 62.332 63.200 0.096 0.000 0.799 188 S HN 0.518 nan 8.310 nan 0.000 0.534 189 L N 0.150 121.397 121.223 0.040 0.000 2.189 189 L HA 0.243 4.583 4.340 -0.000 0.000 0.199 189 L C 2.743 179.592 176.870 -0.035 0.000 1.074 189 L CA 0.917 55.781 54.840 0.039 0.000 0.783 189 L CB -1.043 41.061 42.059 0.074 0.000 0.955 189 L HN 0.538 nan 8.230 nan 0.000 0.460 190 G N -1.270 107.517 108.800 -0.021 0.000 2.744 190 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 190 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 190 G C 1.593 176.462 174.900 -0.051 0.000 1.143 190 G CA 1.100 46.183 45.100 -0.029 0.000 0.788 190 G HN 0.350 nan 8.290 nan 0.000 0.534 191 T N -1.648 112.864 114.554 -0.070 0.000 3.004 191 T HA 0.138 4.488 4.350 -0.000 0.000 0.243 191 T C 1.137 175.759 174.700 -0.130 0.000 1.020 191 T CA 0.699 62.753 62.100 -0.077 0.000 1.145 191 T CB 0.042 68.879 68.868 -0.051 0.000 0.876 191 T HN 0.239 nan 8.240 nan 0.000 0.449 192 Q N 1.436 121.097 119.800 -0.232 0.000 2.195 192 Q HA 0.509 4.849 4.340 -0.000 0.000 0.250 192 Q C -1.074 174.610 176.000 -0.528 0.000 0.988 192 Q CA -0.373 55.223 55.803 -0.345 0.000 0.911 192 Q CB 1.669 30.185 28.738 -0.369 0.000 1.258 192 Q HN 0.337 nan 8.270 nan 0.000 0.475 193 T N 2.178 116.489 114.554 -0.405 0.000 2.837 193 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 193 T C -1.142 173.441 174.700 -0.194 0.000 0.984 193 T CA -0.170 61.775 62.100 -0.258 0.000 1.049 193 T CB 0.268 69.102 68.868 -0.057 0.000 0.947 193 T HN 0.324 nan 8.240 nan 0.000 0.472 194 Y N 2.178 122.552 120.300 0.124 0.000 2.363 194 Y HA 0.590 5.140 4.550 -0.000 0.000 0.325 194 Y C -0.578 175.521 175.900 0.332 0.000 0.984 194 Y CA -1.804 56.429 58.100 0.221 0.000 1.248 194 Y CB 0.560 39.110 38.460 0.149 0.000 1.116 194 Y HN 0.464 nan 8.280 nan 0.000 0.470 195 I N 3.520 124.415 120.570 0.541 0.000 2.499 195 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 195 I C -0.348 175.777 176.117 0.012 0.000 1.048 195 I CA -0.801 60.653 61.300 0.256 0.000 1.062 195 I CB 1.349 39.426 38.000 0.129 0.000 1.238 195 I HN 0.671 nan 8.210 nan 0.000 0.426 196 c N 3.133 121.406 118.600 -0.545 0.000 2.370 196 c HA 0.675 5.245 4.570 -0.000 0.000 0.354 196 c C 0.043 173.815 174.090 -0.529 0.000 1.218 196 c CA -0.630 55.021 56.329 -1.129 0.000 2.154 196 c CB 0.545 42.019 42.510 -1.726 0.000 2.391 196 c HN 0.793 nan 8.230 nan 0.000 0.540 197 N N 1.812 120.238 118.700 -0.457 0.000 2.976 197 N HA 0.422 5.162 4.740 -0.000 0.000 0.255 197 N C -0.373 174.999 175.510 -0.230 0.000 1.312 197 N CA -0.257 52.641 53.050 -0.253 0.000 0.897 197 N CB 1.117 39.511 38.487 -0.156 0.000 1.184 197 N HN 0.664 nan 8.380 nan 0.000 0.497 198 V N 1.166 120.940 119.914 -0.233 0.000 2.924 198 V HA 0.270 4.390 4.120 -0.000 0.000 0.305 198 V C 0.475 176.480 176.094 -0.148 0.000 1.073 198 V CA -0.437 61.745 62.300 -0.198 0.000 1.098 198 V CB 1.016 32.714 31.823 -0.208 0.000 1.000 198 V HN 0.685 nan 8.190 nan 0.000 0.484 199 N N 0.680 119.300 118.700 -0.134 0.000 2.493 199 N HA 0.216 4.956 4.740 -0.000 0.000 0.279 199 N C -1.470 173.994 175.510 -0.078 0.000 1.082 199 N CA -0.629 52.364 53.050 -0.095 0.000 0.963 199 N CB 1.053 39.485 38.487 -0.090 0.000 1.627 199 N HN 0.895 nan 8.380 nan 0.000 0.499 200 H N 4.122 123.102 119.070 -0.150 0.000 2.786 200 H HA 0.250 4.806 4.556 -0.000 0.000 0.284 200 H C -0.119 175.154 175.328 -0.093 0.000 1.104 200 H CA -0.289 55.670 56.048 -0.147 0.000 1.339 200 H CB 0.999 30.659 29.762 -0.172 0.000 1.427 200 H HN 0.651 nan 8.280 nan 0.000 0.497 201 K N 3.045 123.262 120.400 -0.306 0.000 2.211 201 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 201 K C -1.132 175.323 176.600 -0.241 0.000 1.050 201 K CA 0.486 56.646 56.287 -0.212 0.000 0.945 201 K CB -0.269 32.130 32.500 -0.169 0.000 0.732 201 K HN 0.438 nan 8.250 nan 0.000 0.451 202 P HA -0.123 nan 4.420 nan 0.000 0.223 202 P C 0.440 177.746 177.300 0.010 0.000 1.144 202 P CA 1.254 64.194 63.100 -0.268 0.000 0.783 202 P CB 0.154 31.621 31.700 -0.388 0.000 0.771 203 S N -2.485 113.298 115.700 0.138 0.000 2.977 203 S HA 0.131 4.601 4.470 -0.000 0.000 0.250 203 S C -0.211 174.458 174.600 0.115 0.000 1.005 203 S CA -0.760 57.556 58.200 0.192 0.000 1.081 203 S CB -1.186 62.181 63.200 0.278 0.000 1.018 203 S HN -0.030 nan 8.310 nan 0.000 0.539 204 N N 1.748 120.474 118.700 0.044 0.000 2.631 204 N HA -0.134 4.606 4.740 -0.000 0.000 0.303 204 N C -0.899 174.628 175.510 0.029 0.000 1.241 204 N CA 1.609 54.668 53.050 0.015 0.000 0.725 204 N CB -1.053 37.440 38.487 0.009 0.000 0.989 204 N HN 0.657 nan 8.380 nan 0.000 0.548 205 T N 1.356 115.922 114.554 0.021 0.000 2.942 205 T HA 0.456 4.806 4.350 -0.000 0.000 0.327 205 T C 0.069 174.759 174.700 -0.016 0.000 1.360 205 T CA -0.813 61.294 62.100 0.012 0.000 1.055 205 T CB 2.160 71.048 68.868 0.033 0.000 1.261 205 T HN 0.307 nan 8.240 nan 0.000 0.485 206 K N 1.629 122.010 120.400 -0.032 0.000 3.394 206 K HA 0.374 4.694 4.320 -0.000 0.000 0.166 206 K C -0.464 176.099 176.600 -0.060 0.000 1.063 206 K CA -0.335 55.921 56.287 -0.051 0.000 0.764 206 K CB 1.061 33.534 32.500 -0.045 0.000 0.870 206 K HN 0.337 nan 8.250 nan 0.000 0.556 207 V N 1.227 121.099 119.914 -0.071 0.000 3.032 207 V HA -0.013 4.107 4.120 -0.000 0.000 0.307 207 V C 0.272 176.308 176.094 -0.096 0.000 1.097 207 V CA 0.497 62.751 62.300 -0.078 0.000 1.191 207 V CB 0.586 32.351 31.823 -0.096 0.000 0.964 207 V HN 0.442 nan 8.190 nan 0.000 0.494 208 D N 2.155 122.507 120.400 -0.081 0.000 2.936 208 D HA 0.485 5.125 4.640 -0.000 0.000 0.238 208 D C -0.419 175.842 176.300 -0.065 0.000 1.248 208 D CA -0.525 53.422 54.000 -0.088 0.000 0.903 208 D CB 2.505 43.269 40.800 -0.061 0.000 1.544 208 D HN 0.499 nan 8.370 nan 0.000 0.543 209 K N 1.019 121.371 120.400 -0.081 0.000 2.246 209 K HA 0.625 4.945 4.320 -0.000 0.000 0.239 209 K C -1.255 175.350 176.600 0.009 0.000 1.089 209 K CA -0.712 55.558 56.287 -0.029 0.000 0.892 209 K CB 1.610 34.090 32.500 -0.033 0.000 1.334 209 K HN 0.178 nan 8.250 nan 0.000 0.507 210 K N 1.069 121.509 120.400 0.068 0.000 2.619 210 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 210 K C -1.663 175.043 176.600 0.177 0.000 0.987 210 K CA -0.696 55.671 56.287 0.135 0.000 0.844 210 K CB 1.501 34.066 32.500 0.109 0.000 1.237 210 K HN 0.317 nan 8.250 nan 0.000 0.447 211 V N 3.540 123.616 119.914 0.270 0.000 2.583 211 V HA 0.377 4.496 4.120 -0.000 0.000 0.287 211 V C -0.056 176.170 176.094 0.220 0.000 1.051 211 V CA -0.039 62.414 62.300 0.254 0.000 1.010 211 V CB 1.091 33.109 31.823 0.326 0.000 0.988 211 V HN 0.835 nan 8.190 nan 0.000 0.478 212 E N 3.814 124.110 120.200 0.160 0.000 2.430 212 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 212 E C -2.805 173.854 176.600 0.098 0.000 1.003 212 E CA -1.747 54.729 56.400 0.127 0.000 0.801 212 E CB 2.294 32.052 29.700 0.097 0.000 1.313 212 E HN 0.425 nan 8.360 nan 0.000 0.459 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.137 63.100 0.061 0.000 0.800 213 P CB 0.000 31.732 31.700 0.053 0.000 0.726