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 1b0e_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.112 176.094 0.030 0.000 1.182 16 V CA 0.000 62.314 62.300 0.023 0.000 1.235 16 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 17 V N 3.086 123.022 119.914 0.036 0.000 2.481 17 V HA 0.780 4.900 4.120 -0.000 0.000 0.286 17 V C 1.295 177.413 176.094 0.040 0.000 1.042 17 V CA 0.768 63.090 62.300 0.037 0.000 0.928 17 V CB 1.261 33.106 31.823 0.037 0.000 0.986 17 V HN 1.618 nan 8.190 nan 0.000 0.462 18 G N 3.178 112.002 108.800 0.040 0.000 2.153 18 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.252 18 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.252 18 G C 0.430 175.365 174.900 0.057 0.000 0.994 18 G CA 0.257 45.385 45.100 0.046 0.000 0.698 18 G HN 1.330 nan 8.290 nan 0.000 0.521 19 G N -2.021 106.812 108.800 0.054 0.000 2.828 19 G HA2 0.837 4.797 3.960 -0.000 0.000 0.244 19 G HA3 0.837 4.797 3.960 -0.000 0.000 0.244 19 G C -0.314 174.625 174.900 0.064 0.000 1.365 19 G CA 0.459 45.600 45.100 0.068 0.000 1.041 19 G HN 0.995 nan 8.290 nan 0.000 0.560 20 T N -1.280 113.317 114.554 0.071 0.000 2.868 20 T HA 0.390 4.740 4.350 -0.000 0.000 0.306 20 T C -1.047 173.691 174.700 0.063 0.000 1.224 20 T CA -0.507 61.633 62.100 0.066 0.000 1.012 20 T CB 1.720 70.634 68.868 0.076 0.000 1.221 20 T HN 0.552 nan 8.240 nan 0.000 0.499 21 E N 1.399 121.636 120.200 0.061 0.000 2.414 21 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 21 E C -0.079 176.591 176.600 0.115 0.000 1.000 21 E CA -0.331 56.114 56.400 0.074 0.000 0.914 21 E CB 0.604 30.361 29.700 0.094 0.000 0.948 21 E HN 0.695 nan 8.360 nan 0.000 0.444 22 A N 3.892 126.805 122.820 0.154 0.000 2.304 22 A HA 0.161 4.481 4.320 -0.000 0.000 0.271 22 A C -0.150 177.536 177.584 0.170 0.000 1.091 22 A CA -0.512 51.641 52.037 0.195 0.000 0.812 22 A CB 0.906 20.083 19.000 0.294 0.000 1.056 22 A HN 0.739 nan 8.150 nan 0.000 0.489 23 Q N 0.883 120.707 119.800 0.039 0.000 2.337 23 Q HA 0.185 4.525 4.340 -0.000 0.000 0.270 23 Q C -0.061 175.860 176.000 -0.132 0.000 1.002 23 Q CA 0.415 56.179 55.803 -0.064 0.000 0.888 23 Q CB 0.304 28.975 28.738 -0.112 0.000 1.222 23 Q HN 0.589 nan 8.270 nan 0.000 0.400 24 R N 3.992 124.297 120.500 -0.325 0.000 2.494 24 R HA -0.133 4.207 4.340 -0.000 0.000 0.291 24 R C -0.080 176.136 176.300 -0.140 0.000 0.953 24 R CA 0.815 56.639 56.100 -0.460 0.000 1.098 24 R CB -0.110 29.940 30.300 -0.417 0.000 0.911 24 R HN 0.885 nan 8.270 nan 0.000 0.407 25 N N 0.466 119.162 118.700 -0.007 0.000 2.714 25 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 25 N C 0.520 176.012 175.510 -0.029 0.000 1.117 25 N CA 1.457 54.552 53.050 0.075 0.000 0.719 25 N CB -1.090 37.510 38.487 0.188 0.000 1.081 25 N HN 0.737 nan 8.380 nan 0.000 0.557 26 S N -2.364 113.248 115.700 -0.145 0.000 2.562 26 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 26 S C 0.315 174.472 174.600 -0.738 0.000 0.975 26 S CA -0.069 57.864 58.200 -0.444 0.000 0.918 26 S CB -0.202 62.657 63.200 -0.567 0.000 0.772 26 S HN 0.453 nan 8.310 nan 0.000 0.531 27 W N 2.304 123.524 121.300 -0.132 0.000 2.104 27 W HA 0.431 5.090 4.660 -0.000 0.000 0.291 27 W C -2.169 174.326 176.519 -0.040 0.000 0.936 27 W CA -1.979 55.254 57.345 -0.187 0.000 1.856 27 W CB 1.064 30.369 29.460 -0.258 0.000 2.036 27 W HN 0.060 nan 8.180 nan 0.000 0.393 28 P HA -0.197 nan 4.420 nan 0.000 0.226 28 P C 1.340 178.732 177.300 0.153 0.000 1.146 28 P CA 1.672 64.846 63.100 0.124 0.000 0.773 28 P CB 0.220 31.952 31.700 0.053 0.000 0.772 29 S N -2.163 113.654 115.700 0.194 0.000 2.524 29 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 29 S C 1.089 175.814 174.600 0.208 0.000 0.987 29 S CA -0.346 57.968 58.200 0.190 0.000 0.909 29 S CB -0.648 62.675 63.200 0.204 0.000 0.781 29 S HN 0.069 nan 8.310 nan 0.000 0.521 30 Q N 1.994 121.944 119.800 0.250 0.000 2.313 30 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 30 Q C -0.408 175.759 176.000 0.279 0.000 0.989 30 Q CA -0.288 55.660 55.803 0.241 0.000 0.890 30 Q CB 0.341 29.199 28.738 0.200 0.000 1.200 30 Q HN 0.625 nan 8.270 nan 0.000 0.396 31 I N -0.120 120.617 120.570 0.278 0.000 2.957 31 I HA 0.689 4.859 4.170 -0.000 0.000 0.310 31 I C -0.695 175.634 176.117 0.353 0.000 1.063 31 I CA -0.781 60.675 61.300 0.260 0.000 1.033 31 I CB 2.441 40.520 38.000 0.133 0.000 1.230 31 I HN 0.446 nan 8.210 nan 0.000 0.447 32 S N 3.591 119.396 115.700 0.174 0.000 2.433 32 S HA 0.669 5.139 4.470 -0.000 0.000 0.310 32 S C -0.909 173.711 174.600 0.034 0.000 1.097 32 S CA -0.571 57.684 58.200 0.090 0.000 1.103 32 S CB 0.627 63.639 63.200 -0.314 0.000 0.992 32 S HN 0.717 nan 8.310 nan 0.000 0.469 33 L N 5.860 127.091 121.223 0.014 0.000 2.264 33 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 33 L C -0.530 176.324 176.870 -0.027 0.000 1.044 33 L CA 0.441 55.271 54.840 -0.018 0.000 0.807 33 L CB 1.032 43.076 42.059 -0.025 0.000 1.192 33 L HN 0.749 nan 8.230 nan 0.000 0.425 34 Q N 4.083 123.922 119.800 0.066 0.000 2.394 34 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 34 Q C -1.318 174.933 176.000 0.418 0.000 1.089 34 Q CA -0.687 55.232 55.803 0.193 0.000 0.812 34 Q CB 2.422 31.256 28.738 0.160 0.000 1.353 34 Q HN 0.702 nan 8.270 nan 0.000 0.438 35 Y N -0.950 119.521 120.300 0.285 0.000 3.303 35 Y HA 0.354 4.904 4.550 -0.000 0.000 0.326 35 Y C 1.754 177.702 175.900 0.080 0.000 1.476 35 Y CA 0.036 58.283 58.100 0.246 0.000 0.816 35 Y CB -0.841 37.670 38.460 0.084 0.000 1.213 35 Y HN 0.674 nan 8.280 nan 0.000 0.806 36 S N 0.082 115.667 115.700 -0.192 0.000 2.575 36 S HA -0.335 4.135 4.470 -0.000 0.000 0.304 36 S C 1.139 175.608 174.600 -0.218 0.000 1.237 36 S CA 1.928 60.026 58.200 -0.169 0.000 1.122 36 S CB -1.451 61.684 63.200 -0.108 0.000 1.073 36 S HN 0.755 nan 8.310 nan 0.000 0.450 37 S N -0.880 114.668 115.700 -0.254 0.000 2.795 37 S HA 0.689 5.159 4.470 -0.000 0.000 0.308 37 S C -1.735 172.601 174.600 -0.439 0.000 1.098 37 S CA -1.032 57.026 58.200 -0.237 0.000 0.934 37 S CB 0.671 63.818 63.200 -0.090 0.000 1.300 37 S HN 0.532 nan 8.310 nan 0.000 0.566 38 W N 0.774 121.984 121.300 -0.151 0.000 2.632 38 W HA 0.739 5.399 4.660 -0.000 0.000 0.328 38 W C -0.412 175.987 176.519 -0.201 0.000 1.044 38 W CA -0.521 56.715 57.345 -0.181 0.000 1.225 38 W CB 1.612 31.009 29.460 -0.105 0.000 1.396 38 W HN 0.703 nan 8.180 nan 0.000 0.499 39 A N 1.961 124.731 122.820 -0.083 0.000 2.343 39 A HA 0.463 4.783 4.320 -0.000 0.000 0.316 39 A C -1.349 176.276 177.584 0.068 0.000 1.104 39 A CA -0.829 51.158 52.037 -0.083 0.000 0.768 39 A CB 0.531 19.370 19.000 -0.268 0.000 1.213 39 A HN 0.756 nan 8.150 nan 0.000 0.456 40 H N 1.094 120.179 119.070 0.026 0.000 2.964 40 H HA 0.347 4.903 4.556 -0.000 0.000 0.328 40 H C 0.895 176.313 175.328 0.150 0.000 1.030 40 H CA 1.820 57.891 56.048 0.039 0.000 1.445 40 H CB 1.085 30.809 29.762 -0.063 0.000 1.449 40 H HN 0.575 nan 8.280 nan 0.000 0.581 41 T N 2.817 117.144 114.554 -0.379 0.000 2.980 41 T HA 0.257 4.607 4.350 -0.000 0.000 0.252 41 T C -0.481 174.041 174.700 -0.297 0.000 0.962 41 T CA 0.534 62.545 62.100 -0.148 0.000 0.932 41 T CB 0.141 69.062 68.868 0.088 0.000 1.188 41 T HN 0.623 nan 8.240 nan 0.000 0.500 42 c N -0.193 118.093 118.600 -0.524 0.000 3.306 42 c HA 0.770 5.340 4.570 -0.000 0.000 0.335 42 c C 0.709 174.762 174.090 -0.062 0.000 1.382 42 c CA -0.949 55.254 56.329 -0.210 0.000 1.254 42 c CB 1.180 43.615 42.510 -0.126 0.000 1.555 42 c HN 0.549 nan 8.230 nan 0.000 0.463 43 G N -0.352 108.531 108.800 0.139 0.000 2.557 43 G HA2 0.825 4.785 3.960 -0.000 0.000 0.302 43 G HA3 0.825 4.785 3.960 -0.000 0.000 0.302 43 G C -0.268 174.705 174.900 0.122 0.000 1.311 43 G CA 0.174 45.426 45.100 0.253 0.000 1.030 43 G HN 1.524 nan 8.290 nan 0.000 0.509 44 G N -2.437 106.445 108.800 0.137 0.000 2.441 44 G HA2 0.528 4.487 3.960 -0.000 0.000 0.294 44 G HA3 0.528 4.487 3.960 -0.000 0.000 0.294 44 G C -1.414 173.545 174.900 0.099 0.000 1.393 44 G CA -0.371 44.780 45.100 0.085 0.000 0.796 44 G HN 0.731 nan 8.290 nan 0.000 0.494 45 T N 0.616 115.220 114.554 0.082 0.000 2.841 45 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 45 T C -0.673 174.089 174.700 0.102 0.000 0.991 45 T CA -0.382 61.774 62.100 0.093 0.000 0.966 45 T CB 1.708 70.613 68.868 0.062 0.000 0.962 45 T HN 0.607 nan 8.240 nan 0.000 0.438 46 L N 5.504 126.794 121.223 0.113 0.000 2.369 46 L HA 0.426 4.765 4.340 -0.000 0.000 0.279 46 L C 0.852 177.787 176.870 0.108 0.000 1.108 46 L CA 0.170 55.075 54.840 0.108 0.000 0.852 46 L CB -0.121 41.997 42.059 0.099 0.000 1.169 46 L HN 0.784 nan 8.230 nan 0.000 0.452 47 I N 0.881 121.523 120.570 0.120 0.000 4.187 47 I HA 0.418 4.588 4.170 -0.000 0.000 0.326 47 I C 0.431 176.610 176.117 0.103 0.000 1.302 47 I CA -0.164 61.195 61.300 0.099 0.000 1.196 47 I CB -0.002 38.041 38.000 0.072 0.000 1.095 47 I HN 0.405 nan 8.210 nan 0.000 0.411 48 R N 0.926 121.519 120.500 0.155 0.000 2.781 48 R HA 0.363 4.702 4.340 -0.000 0.000 0.269 48 R C 0.079 176.464 176.300 0.142 0.000 1.025 48 R CA -0.600 55.599 56.100 0.165 0.000 0.914 48 R CB 0.978 31.448 30.300 0.284 0.000 1.236 48 R HN 0.045 nan 8.270 nan 0.000 0.465 49 Q N 0.510 120.374 119.800 0.107 0.000 2.291 49 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 49 Q C 0.509 176.528 176.000 0.032 0.000 0.976 49 Q CA 1.940 57.780 55.803 0.061 0.000 0.875 49 Q CB 0.029 28.793 28.738 0.043 0.000 0.927 49 Q HN 0.579 nan 8.270 nan 0.000 0.450 50 N N -2.565 116.158 118.700 0.039 0.000 2.305 50 N HA 0.138 4.877 4.740 -0.000 0.000 0.248 50 N C -1.177 174.154 175.510 -0.300 0.000 1.290 50 N CA -0.442 52.533 53.050 -0.124 0.000 0.873 50 N CB 0.512 38.888 38.487 -0.186 0.000 1.261 50 N HN -0.010 nan 8.380 nan 0.000 0.504 51 W N 0.883 122.179 121.300 -0.008 0.000 2.998 51 W HA 0.607 5.266 4.660 -0.000 0.000 0.335 51 W C -1.059 175.459 176.519 -0.001 0.000 1.110 51 W CA -0.748 56.590 57.345 -0.012 0.000 1.230 51 W CB 1.915 31.360 29.460 -0.025 0.000 1.405 51 W HN -0.297 nan 8.180 nan 0.000 0.493 52 V N 4.508 124.577 119.914 0.258 0.000 2.656 52 V HA 0.477 4.597 4.120 -0.000 0.000 0.307 52 V C -0.338 175.858 176.094 0.170 0.000 1.051 52 V CA -1.162 61.236 62.300 0.163 0.000 0.893 52 V CB 1.930 33.807 31.823 0.091 0.000 0.999 52 V HN 0.606 nan 8.190 nan 0.000 0.426 53 M N 4.108 123.781 119.600 0.122 0.000 2.268 53 M HA 0.668 5.148 4.480 -0.000 0.000 0.344 53 M C -0.467 175.864 176.300 0.052 0.000 1.106 53 M CA 0.351 55.709 55.300 0.096 0.000 1.010 53 M CB 1.578 34.226 32.600 0.079 0.000 1.649 53 M HN 0.839 nan 8.290 nan 0.000 0.443 54 T N 2.605 117.171 114.554 0.020 0.000 2.647 54 T HA 0.791 5.141 4.350 -0.000 0.000 0.295 54 T C -1.529 173.095 174.700 -0.127 0.000 1.126 54 T CA -0.399 61.674 62.100 -0.044 0.000 1.040 54 T CB 1.378 70.218 68.868 -0.047 0.000 1.472 54 T HN 0.823 nan 8.240 nan 0.000 0.500 55 A N 0.557 123.236 122.820 -0.234 0.000 2.327 55 A HA 0.713 5.033 4.320 -0.000 0.000 0.283 55 A C 1.533 178.832 177.584 -0.475 0.000 1.127 55 A CA 0.283 52.090 52.037 -0.384 0.000 0.810 55 A CB 0.205 18.876 19.000 -0.547 0.000 1.066 55 A HN 1.214 nan 8.150 nan 0.000 0.492 56 A N 1.253 123.702 122.820 -0.618 0.000 1.940 56 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 56 A C 1.783 178.964 177.584 -0.672 0.000 1.176 56 A CA 1.851 53.434 52.037 -0.757 0.000 0.631 56 A CB -1.066 17.122 19.000 -1.353 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -2.003 116.656 119.070 -0.684 0.000 2.561 57 H HA -0.047 4.509 4.556 -0.000 0.000 0.278 57 H C 1.653 176.939 175.328 -0.070 0.000 1.014 57 H CA 1.273 57.219 56.048 -0.170 0.000 1.211 57 H CB -0.590 29.186 29.762 0.024 0.000 1.365 57 H HN 0.437 nan 8.280 nan 0.000 0.594 58 c N 1.112 119.484 118.600 -0.380 0.000 2.512 58 c HA 0.064 4.634 4.570 -0.000 0.000 0.276 58 c C 2.246 176.268 174.090 -0.113 0.000 1.368 58 c CA 0.567 56.755 56.329 -0.235 0.000 1.755 58 c CB -0.208 42.132 42.510 -0.284 0.000 2.008 58 c HN 0.675 nan 8.230 nan 0.000 0.511 59 V N -1.155 118.700 119.914 -0.098 0.000 3.078 59 V HA 0.274 4.394 4.120 -0.000 0.000 0.344 59 V C 0.297 176.401 176.094 0.016 0.000 1.409 59 V CA 0.346 62.625 62.300 -0.034 0.000 1.146 59 V CB -0.518 31.291 31.823 -0.024 0.000 1.126 59 V HN 0.441 nan 8.190 nan 0.000 0.513 60 D N 1.365 121.798 120.400 0.055 0.000 2.434 60 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 60 D C 0.671 177.033 176.300 0.104 0.000 1.166 60 D CA -0.064 54.016 54.000 0.134 0.000 0.830 60 D CB 0.048 41.034 40.800 0.311 0.000 0.960 60 D HN 0.780 nan 8.370 nan 0.000 0.497 61 R N -0.928 119.603 120.500 0.052 0.000 2.771 61 R HA 0.444 4.784 4.340 -0.000 0.000 0.274 61 R C -0.982 175.326 176.300 0.014 0.000 0.987 61 R CA -0.794 55.323 56.100 0.027 0.000 0.908 61 R CB 0.989 31.291 30.300 0.002 0.000 1.213 61 R HN -0.182 nan 8.270 nan 0.000 0.468 62 E N 2.979 123.188 120.200 0.015 0.000 1.881 62 E HA 0.174 4.523 4.350 -0.000 0.000 0.264 62 E C -0.495 176.114 176.600 0.014 0.000 1.243 62 E CA 0.126 56.537 56.400 0.019 0.000 0.965 62 E CB 0.328 30.041 29.700 0.021 0.000 1.055 62 E HN 0.283 nan 8.360 nan 0.000 0.412 63 L N 1.223 122.459 121.223 0.023 0.000 2.303 63 L HA 0.484 4.824 4.340 -0.000 0.000 0.256 63 L C 0.275 177.198 176.870 0.088 0.000 1.034 63 L CA -0.988 53.880 54.840 0.047 0.000 0.832 63 L CB 2.311 44.378 42.059 0.012 0.000 1.403 63 L HN 0.227 nan 8.230 nan 0.000 0.419 64 T N 0.619 115.247 114.554 0.123 0.000 2.927 64 T HA 0.776 5.125 4.350 -0.000 0.000 0.281 64 T C -0.654 174.227 174.700 0.302 0.000 0.998 64 T CA -0.582 61.613 62.100 0.158 0.000 1.019 64 T CB 1.499 70.424 68.868 0.096 0.000 1.061 64 T HN 0.731 nan 8.240 nan 0.000 0.518 65 R N -1.136 119.411 120.500 0.077 0.000 2.825 65 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 65 R C -2.547 173.678 176.300 -0.125 0.000 1.026 65 R CA -0.891 55.099 56.100 -0.182 0.000 0.867 65 R CB 0.398 30.274 30.300 -0.707 0.000 1.268 65 R HN 0.399 nan 8.270 nan 0.000 0.491 66 V N 1.785 121.624 119.914 -0.125 0.000 2.555 66 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 66 V C -0.715 175.302 176.094 -0.130 0.000 1.038 66 V CA -0.737 61.511 62.300 -0.086 0.000 0.887 66 V CB 2.052 33.845 31.823 -0.049 0.000 0.991 66 V HN 0.550 nan 8.190 nan 0.000 0.434 67 V N 5.481 125.314 119.914 -0.136 0.000 2.378 67 V HA 0.524 4.644 4.120 -0.000 0.000 0.288 67 V C -0.087 175.920 176.094 -0.147 0.000 1.016 67 V CA -0.607 61.544 62.300 -0.248 0.000 0.840 67 V CB 1.660 33.303 31.823 -0.301 0.000 0.994 67 V HN 0.730 nan 8.190 nan 0.000 0.431 68 V N 1.681 121.503 119.914 -0.153 0.000 2.966 68 V HA 0.989 5.109 4.120 -0.000 0.000 0.317 68 V C 1.037 177.107 176.094 -0.040 0.000 1.070 68 V CA 0.098 62.378 62.300 -0.033 0.000 1.008 68 V CB 1.143 32.962 31.823 -0.008 0.000 1.070 68 V HN 1.527 nan 8.190 nan 0.000 0.457 69 G N 1.001 109.842 108.800 0.068 0.000 2.198 69 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 69 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 69 G C -0.034 174.911 174.900 0.075 0.000 1.025 69 G CA 0.699 45.852 45.100 0.088 0.000 0.769 69 G HN 1.363 nan 8.290 nan 0.000 0.507 70 E N -1.133 119.156 120.200 0.148 0.000 2.283 70 E HA 0.684 5.033 4.350 -0.000 0.000 0.271 70 E C 0.765 177.645 176.600 0.466 0.000 1.031 70 E CA -0.538 55.984 56.400 0.203 0.000 0.868 70 E CB 0.895 30.635 29.700 0.066 0.000 1.094 70 E HN 0.417 nan 8.360 nan 0.000 0.401 71 H N 1.950 121.209 119.070 0.314 0.000 1.837 71 H HA 0.318 4.874 4.556 -0.000 0.000 0.168 71 H C -0.595 174.985 175.328 0.420 0.000 0.966 71 H CA -0.042 56.220 56.048 0.357 0.000 1.037 71 H CB 0.300 30.161 29.762 0.165 0.000 1.008 71 H HN 0.403 nan 8.280 nan 0.000 0.340 72 N N 1.701 120.519 118.700 0.196 0.000 2.437 72 N HA 0.097 4.837 4.740 -0.000 0.000 0.259 72 N C 0.681 176.204 175.510 0.022 0.000 0.983 72 N CA -0.022 53.086 53.050 0.096 0.000 0.937 72 N CB 1.053 39.614 38.487 0.124 0.000 1.122 72 N HN 0.459 nan 8.380 nan 0.000 0.499 73 L N 3.119 124.293 121.223 -0.081 0.000 2.265 73 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 73 L C 0.777 177.608 176.870 -0.065 0.000 1.117 73 L CA 1.129 55.858 54.840 -0.185 0.000 0.782 73 L CB -0.152 41.718 42.059 -0.314 0.000 0.914 73 L HN 0.537 nan 8.230 nan 0.000 0.441 74 N N -1.548 117.142 118.700 -0.018 0.000 2.236 74 N HA 0.089 4.829 4.740 -0.000 0.000 0.196 74 N C -0.254 175.268 175.510 0.020 0.000 1.114 74 N CA -0.020 53.033 53.050 0.004 0.000 0.859 74 N CB 0.568 39.060 38.487 0.008 0.000 0.982 74 N HN 0.324 nan 8.380 nan 0.000 0.493 75 Q N -0.131 119.688 119.800 0.033 0.000 2.421 75 Q HA 0.306 4.646 4.340 -0.000 0.000 0.280 75 Q C -1.378 174.652 176.000 0.050 0.000 1.085 75 Q CA -0.966 54.861 55.803 0.040 0.000 0.807 75 Q CB 1.683 30.449 28.738 0.046 0.000 1.405 75 Q HN 0.007 nan 8.270 nan 0.000 0.419 76 N N 0.414 119.140 118.700 0.044 0.000 2.442 76 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 76 N C -0.411 175.119 175.510 0.032 0.000 1.138 76 N CA 0.383 53.463 53.050 0.050 0.000 0.956 76 N CB 0.541 39.052 38.487 0.040 0.000 1.067 76 N HN 0.518 nan 8.380 nan 0.000 0.474 77 N N 1.953 120.668 118.700 0.025 0.000 2.325 77 N HA 0.179 4.919 4.740 -0.000 0.000 0.182 77 N C 0.808 176.278 175.510 -0.065 0.000 1.088 77 N CA 0.365 53.412 53.050 -0.006 0.000 0.879 77 N CB 0.535 39.032 38.487 0.016 0.000 0.983 77 N HN 0.715 nan 8.380 nan 0.000 0.471 78 G N 0.417 109.186 108.800 -0.050 0.000 2.179 78 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 78 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 78 G C 0.908 175.717 174.900 -0.151 0.000 0.977 78 G CA 1.110 46.164 45.100 -0.076 0.000 0.641 78 G HN 0.471 nan 8.290 nan 0.000 0.533 79 T N -2.217 112.215 114.554 -0.202 0.000 3.040 79 T HA 0.485 4.835 4.350 -0.000 0.000 0.266 79 T C 0.482 175.102 174.700 -0.133 0.000 1.005 79 T CA 0.614 62.537 62.100 -0.296 0.000 0.906 79 T CB 0.803 69.314 68.868 -0.597 0.000 1.082 79 T HN 0.375 nan 8.240 nan 0.000 0.531 80 E N 1.832 121.952 120.200 -0.132 0.000 2.373 80 E HA 0.531 4.881 4.350 -0.000 0.000 0.263 80 E C -0.331 176.104 176.600 -0.275 0.000 1.073 80 E CA -0.208 56.041 56.400 -0.252 0.000 0.894 80 E CB 0.587 30.034 29.700 -0.422 0.000 1.008 80 E HN 0.418 nan 8.360 nan 0.000 0.420 81 Q N 1.300 120.863 119.800 -0.395 0.000 2.285 81 Q HA 0.364 4.704 4.340 -0.000 0.000 0.269 81 Q C -1.422 174.321 176.000 -0.429 0.000 1.030 81 Q CA -0.654 54.996 55.803 -0.255 0.000 0.788 81 Q CB 1.560 30.238 28.738 -0.101 0.000 1.266 81 Q HN 0.497 nan 8.270 nan 0.000 0.438 82 Y N 0.647 120.889 120.300 -0.097 0.000 2.331 82 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 82 Y C -0.230 175.580 175.900 -0.150 0.000 0.992 82 Y CA -0.911 57.092 58.100 -0.161 0.000 1.121 82 Y CB 1.760 40.091 38.460 -0.215 0.000 1.184 82 Y HN 0.348 nan 8.280 nan 0.000 0.469 83 V N 2.661 122.544 119.914 -0.052 0.000 2.808 83 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 83 V C -0.087 175.950 176.094 -0.095 0.000 1.099 83 V CA -0.584 61.678 62.300 -0.064 0.000 0.920 83 V CB 1.868 33.655 31.823 -0.059 0.000 1.014 83 V HN 0.907 nan 8.190 nan 0.000 0.425 84 G N 4.001 112.757 108.800 -0.074 0.000 2.569 84 G HA2 0.484 4.444 3.960 -0.000 0.000 0.249 84 G HA3 0.484 4.444 3.960 -0.000 0.000 0.249 84 G C -0.561 174.309 174.900 -0.049 0.000 1.216 84 G CA -0.328 44.740 45.100 -0.052 0.000 0.845 84 G HN 0.914 nan 8.290 nan 0.000 0.568 85 V N 1.451 121.353 119.914 -0.020 0.000 2.406 85 V HA 0.162 4.281 4.120 -0.000 0.000 0.272 85 V C 1.122 177.195 176.094 -0.034 0.000 1.043 85 V CA -0.162 62.116 62.300 -0.036 0.000 0.915 85 V CB 1.276 33.099 31.823 -0.001 0.000 0.988 85 V HN 0.991 nan 8.190 nan 0.000 0.466 86 Q N 4.097 123.847 119.800 -0.083 0.000 2.259 86 Q HA 0.161 4.501 4.340 -0.000 0.000 0.201 86 Q C 0.705 176.667 176.000 -0.064 0.000 0.938 86 Q CA 0.781 56.539 55.803 -0.075 0.000 0.872 86 Q CB 0.557 29.226 28.738 -0.114 0.000 0.971 86 Q HN 0.674 nan 8.270 nan 0.000 0.494 87 K N 0.354 120.698 120.400 -0.094 0.000 2.501 87 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 87 K C -1.713 174.884 176.600 -0.004 0.000 0.934 87 K CA -0.459 55.802 56.287 -0.043 0.000 0.797 87 K CB 1.616 34.084 32.500 -0.054 0.000 1.270 87 K HN 0.040 nan 8.250 nan 0.000 0.431 88 I N 3.841 124.442 120.570 0.051 0.000 2.406 88 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 88 I C -0.846 175.353 176.117 0.137 0.000 0.999 88 I CA -1.163 60.191 61.300 0.090 0.000 1.124 88 I CB 2.030 40.073 38.000 0.071 0.000 1.289 88 I HN 0.217 nan 8.210 nan 0.000 0.441 89 V N 7.317 127.349 119.914 0.196 0.000 2.325 89 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 89 V C 0.076 176.363 176.094 0.322 0.000 1.016 89 V CA -0.643 61.800 62.300 0.238 0.000 0.818 89 V CB 1.581 33.535 31.823 0.218 0.000 1.019 89 V HN 0.396 nan 8.190 nan 0.000 0.434 90 V N 3.859 123.935 119.914 0.271 0.000 2.644 90 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 90 V C 0.594 176.861 176.094 0.288 0.000 1.053 90 V CA -0.681 61.761 62.300 0.237 0.000 0.987 90 V CB 1.374 33.303 31.823 0.177 0.000 1.006 90 V HN 0.811 nan 8.190 nan 0.000 0.472 91 H N 6.033 125.118 119.070 0.025 0.000 3.034 91 H HA 0.036 4.592 4.556 -0.000 0.000 0.324 91 H C -1.714 173.647 175.328 0.054 0.000 1.015 91 H CA -0.964 54.944 56.048 -0.232 0.000 1.429 91 H CB 1.654 31.096 29.762 -0.534 0.000 1.429 91 H HN 0.394 nan 8.280 nan 0.000 0.585 92 P HA -0.169 nan 4.420 nan 0.000 0.217 92 P C 0.546 177.881 177.300 0.058 0.000 1.148 92 P CA 1.385 64.471 63.100 -0.024 0.000 0.828 92 P CB -0.017 31.655 31.700 -0.045 0.000 0.783 93 Y N -3.131 117.160 120.300 -0.015 0.000 2.511 93 Y HA 0.059 4.609 4.550 -0.000 0.000 0.279 93 Y C 1.253 177.089 175.900 -0.108 0.000 1.157 93 Y CA -0.788 57.143 58.100 -0.282 0.000 1.300 93 Y CB -0.650 37.119 38.460 -1.152 0.000 1.052 93 Y HN 0.077 nan 8.280 nan 0.000 0.529 94 W N 2.620 123.989 121.300 0.114 0.000 2.223 94 W HA 0.082 4.742 4.660 -0.000 0.000 0.334 94 W C -1.150 175.404 176.519 0.059 0.000 1.334 94 W CA 0.268 57.686 57.345 0.122 0.000 1.246 94 W CB 0.434 29.964 29.460 0.116 0.000 1.184 94 W HN 0.067 nan 8.180 nan 0.000 0.563 95 N N 3.374 121.482 118.700 -0.986 0.000 2.448 95 N HA 0.110 4.850 4.740 -0.000 0.000 0.279 95 N C 0.767 175.414 175.510 -1.438 0.000 1.025 95 N CA -0.362 52.154 53.050 -0.889 0.000 0.898 95 N CB 1.997 40.204 38.487 -0.467 0.000 1.303 95 N HN 0.221 nan 8.380 nan 0.000 0.495 96 T N -0.126 113.890 114.554 -0.897 0.000 2.721 96 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 96 T C 1.106 175.628 174.700 -0.295 0.000 1.038 96 T CA 1.676 63.549 62.100 -0.379 0.000 1.145 96 T CB -0.181 68.669 68.868 -0.030 0.000 0.858 96 T HN 0.689 nan 8.240 nan 0.000 0.459 97 D N -0.229 119.982 120.400 -0.315 0.000 2.328 97 D HA 0.090 4.729 4.640 -0.000 0.000 0.221 97 D C 0.503 176.657 176.300 -0.244 0.000 1.072 97 D CA 0.034 53.909 54.000 -0.209 0.000 0.850 97 D CB 0.212 40.922 40.800 -0.151 0.000 0.922 97 D HN 0.274 nan 8.370 nan 0.000 0.516 98 D N -0.996 119.175 120.400 -0.381 0.000 2.904 98 D HA 0.559 5.199 4.640 -0.000 0.000 0.290 98 D C 0.362 176.477 176.300 -0.310 0.000 1.180 98 D CA 0.734 54.553 54.000 -0.303 0.000 1.065 98 D CB 1.448 42.098 40.800 -0.249 0.000 1.386 98 D HN -0.053 nan 8.370 nan 0.000 0.599 99 A N -1.434 121.368 122.820 -0.030 0.000 3.624 99 A HA 0.266 4.586 4.320 -0.000 0.000 0.225 99 A C 1.409 179.018 177.584 0.042 0.000 0.899 99 A CA 1.281 53.346 52.037 0.046 0.000 1.848 99 A CB -2.245 16.809 19.000 0.090 0.000 0.804 99 A HN 1.960 nan 8.150 nan 0.000 0.720 100 G N -2.594 106.261 108.800 0.092 0.000 2.548 100 G HA2 0.257 4.217 3.960 -0.000 0.000 0.208 100 G HA3 0.257 4.217 3.960 -0.000 0.000 0.208 100 G C 0.341 175.344 174.900 0.172 0.000 1.308 100 G CA 0.588 45.685 45.100 -0.004 0.000 0.924 100 G HN 1.927 nan 8.290 nan 0.000 0.540 101 Y N -1.531 118.830 120.300 0.102 0.000 4.177 101 Y HA -0.157 4.393 4.550 -0.000 0.000 0.227 101 Y C 0.850 176.690 175.900 -0.101 0.000 1.154 101 Y CA 0.965 59.006 58.100 -0.098 0.000 1.887 101 Y CB -1.768 36.715 38.460 0.038 0.000 1.594 101 Y HN 0.724 nan 8.280 nan 0.000 0.668 102 D N 1.683 122.052 120.400 -0.051 0.000 2.551 102 D HA 0.472 5.112 4.640 -0.000 0.000 0.223 102 D C -0.058 175.985 176.300 -0.428 0.000 1.144 102 D CA 0.408 54.195 54.000 -0.354 0.000 1.025 102 D CB -0.330 40.383 40.800 -0.144 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 0.734 121.022 120.570 -0.469 0.000 2.841 103 I HA 0.646 4.816 4.170 -0.000 0.000 0.298 103 I C -1.906 174.107 176.117 -0.173 0.000 1.304 103 I CA -0.564 60.523 61.300 -0.354 0.000 1.019 103 I CB 1.767 39.453 38.000 -0.525 0.000 1.282 103 I HN 0.228 nan 8.210 nan 0.000 0.432 104 A N 6.919 129.747 122.820 0.013 0.000 2.594 104 A HA 0.816 5.136 4.320 -0.000 0.000 0.295 104 A C -2.182 175.540 177.584 0.231 0.000 1.071 104 A CA -0.537 51.613 52.037 0.188 0.000 0.685 104 A CB 1.767 20.785 19.000 0.031 0.000 1.285 104 A HN 0.604 nan 8.150 nan 0.000 0.405 105 L N 1.327 122.721 121.223 0.284 0.000 2.365 105 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 105 L C -1.075 175.992 176.870 0.328 0.000 1.000 105 L CA -0.549 54.454 54.840 0.272 0.000 0.819 105 L CB 1.793 43.934 42.059 0.137 0.000 1.284 105 L HN 0.612 nan 8.230 nan 0.000 0.418 106 L N 3.438 124.836 121.223 0.292 0.000 2.325 106 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 106 L C -0.146 176.646 176.870 -0.130 0.000 1.004 106 L CA -0.524 54.378 54.840 0.103 0.000 0.823 106 L CB 1.791 43.876 42.059 0.043 0.000 1.236 106 L HN 0.569 nan 8.230 nan 0.000 0.415 107 R N 3.658 123.863 120.500 -0.492 0.000 2.234 107 R HA 0.522 4.862 4.340 -0.000 0.000 0.324 107 R C -0.682 175.307 176.300 -0.517 0.000 1.054 107 R CA -0.531 54.927 56.100 -1.070 0.000 0.912 107 R CB 0.726 30.249 30.300 -1.296 0.000 1.030 107 R HN 0.598 nan 8.270 nan 0.000 0.455 108 L N 3.627 124.579 121.223 -0.451 0.000 2.436 108 L HA 0.209 4.549 4.340 -0.000 0.000 0.265 108 L C 1.562 178.306 176.870 -0.210 0.000 1.168 108 L CA -0.247 54.446 54.840 -0.245 0.000 0.815 108 L CB 1.099 43.052 42.059 -0.176 0.000 1.109 108 L HN 0.823 nan 8.230 nan 0.000 0.462 109 A N 2.142 124.884 122.820 -0.131 0.000 2.019 109 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 109 A C 0.729 178.262 177.584 -0.085 0.000 1.164 109 A CA 1.187 53.166 52.037 -0.096 0.000 0.644 109 A CB -0.118 18.848 19.000 -0.057 0.000 0.805 109 A HN 0.843 nan 8.150 nan 0.000 0.449 110 Q N -1.745 118.005 119.800 -0.083 0.000 2.501 110 Q HA 0.538 4.878 4.340 -0.000 0.000 0.288 110 Q C -1.152 174.808 176.000 -0.066 0.000 1.051 110 Q CA -0.741 55.025 55.803 -0.062 0.000 0.788 110 Q CB 1.727 30.442 28.738 -0.038 0.000 1.469 110 Q HN 0.099 nan 8.270 nan 0.000 0.416 111 S N 0.982 116.654 115.700 -0.046 0.000 2.545 111 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 111 S C 0.151 174.740 174.600 -0.019 0.000 1.299 111 S CA -0.767 57.414 58.200 -0.031 0.000 1.048 111 S CB 0.748 63.941 63.200 -0.013 0.000 0.938 111 S HN 0.422 nan 8.310 nan 0.000 0.496 112 V N 1.790 121.696 119.914 -0.012 0.000 3.083 112 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 112 V C 0.294 176.392 176.094 0.006 0.000 1.077 112 V CA -0.608 61.689 62.300 -0.005 0.000 1.073 112 V CB 0.657 32.477 31.823 -0.004 0.000 1.081 112 V HN 0.704 nan 8.190 nan 0.000 0.474 113 T N 4.497 119.058 114.554 0.011 0.000 2.728 113 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 113 T C -0.025 174.687 174.700 0.019 0.000 0.940 113 T CA -0.181 61.928 62.100 0.016 0.000 1.013 113 T CB 0.194 69.074 68.868 0.020 0.000 0.912 113 T HN 0.560 nan 8.240 nan 0.000 0.484 114 L N 5.128 126.359 121.223 0.013 0.000 2.380 114 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 114 L C 0.642 177.504 176.870 -0.013 0.000 1.138 114 L CA -0.348 54.496 54.840 0.007 0.000 0.832 114 L CB 0.156 42.219 42.059 0.007 0.000 1.124 114 L HN 0.781 nan 8.230 nan 0.000 0.454 115 N N -0.540 118.136 118.700 -0.039 0.000 3.517 115 N HA 0.139 4.879 4.740 -0.000 0.000 0.329 115 N C 0.045 175.426 175.510 -0.215 0.000 1.569 115 N CA -0.579 52.406 53.050 -0.108 0.000 0.852 115 N CB 0.335 38.773 38.487 -0.081 0.000 1.955 115 N HN 0.172 nan 8.380 nan 0.000 0.555 116 S N -1.255 114.176 115.700 -0.447 0.000 2.419 116 S HA -0.065 4.404 4.470 -0.000 0.000 0.233 116 S C 0.693 174.972 174.600 -0.535 0.000 1.016 116 S CA 1.304 59.159 58.200 -0.574 0.000 0.974 116 S CB -0.650 62.071 63.200 -0.799 0.000 0.786 116 S HN 0.551 nan 8.310 nan 0.000 0.492 117 Y N 0.004 120.296 120.300 -0.012 0.000 2.478 117 Y HA 0.424 4.974 4.550 -0.000 0.000 0.261 117 Y C 0.298 176.206 175.900 0.013 0.000 1.127 117 Y CA -0.535 57.562 58.100 -0.004 0.000 1.288 117 Y CB 0.213 38.672 38.460 -0.003 0.000 1.084 117 Y HN -0.057 nan 8.280 nan 0.000 0.530 118 V N 1.932 121.895 119.914 0.082 0.000 2.419 118 V HA 0.400 4.519 4.120 -0.000 0.000 0.287 118 V C -0.682 175.435 176.094 0.038 0.000 1.017 118 V CA -0.942 61.404 62.300 0.075 0.000 0.844 118 V CB 1.370 33.237 31.823 0.073 0.000 1.011 118 V HN 0.114 nan 8.190 nan 0.000 0.429 119 Q N 3.435 123.267 119.800 0.052 0.000 2.456 119 Q HA 0.668 5.008 4.340 -0.000 0.000 0.283 119 Q C -1.205 174.837 176.000 0.070 0.000 1.084 119 Q CA -0.988 54.842 55.803 0.044 0.000 0.801 119 Q CB 3.242 31.996 28.738 0.026 0.000 1.434 119 Q HN 0.571 nan 8.270 nan 0.000 0.419 120 L N 0.986 122.248 121.223 0.064 0.000 2.397 120 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 120 L C 0.792 177.718 176.870 0.093 0.000 1.148 120 L CA -0.399 54.487 54.840 0.077 0.000 0.825 120 L CB 0.238 42.335 42.059 0.063 0.000 1.117 120 L HN 0.709 nan 8.230 nan 0.000 0.456 121 G N 2.178 111.043 108.800 0.108 0.000 2.432 121 G HA2 0.414 4.373 3.960 -0.000 0.000 0.257 121 G HA3 0.414 4.373 3.960 -0.000 0.000 0.257 121 G C -0.359 174.602 174.900 0.100 0.000 1.238 121 G CA -0.421 44.758 45.100 0.131 0.000 0.838 121 G HN 0.335 nan 8.290 nan 0.000 0.547 122 V N 3.169 123.151 119.914 0.114 0.000 2.461 122 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 122 V C 0.519 176.642 176.094 0.049 0.000 1.047 122 V CA -0.355 61.993 62.300 0.080 0.000 0.955 122 V CB 0.970 32.850 31.823 0.095 0.000 0.988 122 V HN 0.476 nan 8.190 nan 0.000 0.471 123 L N 7.498 128.728 121.223 0.012 0.000 2.325 123 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 123 L C -1.818 175.007 176.870 -0.075 0.000 1.054 123 L CA -1.644 53.174 54.840 -0.036 0.000 0.804 123 L CB 1.600 43.646 42.059 -0.022 0.000 1.200 123 L HN 0.466 nan 8.230 nan 0.000 0.436 124 P HA 0.121 nan 4.420 nan 0.000 0.274 124 P C -0.855 176.389 177.300 -0.093 0.000 1.246 124 P CA -0.704 62.278 63.100 -0.197 0.000 0.795 124 P CB 0.834 32.226 31.700 -0.513 0.000 1.006 125 R N 1.116 121.587 120.500 -0.048 0.000 2.643 125 R HA 0.364 4.704 4.340 -0.000 0.000 0.270 125 R C 0.012 176.295 176.300 -0.028 0.000 1.061 125 R CA -0.409 55.676 56.100 -0.025 0.000 1.107 125 R CB 0.034 30.330 30.300 -0.007 0.000 0.999 125 R HN 0.569 nan 8.270 nan 0.000 0.460 126 A N 2.556 125.362 122.820 -0.022 0.000 2.565 126 A HA 0.315 4.635 4.320 -0.000 0.000 0.237 126 A C 1.344 178.911 177.584 -0.028 0.000 1.053 126 A CA 0.704 52.726 52.037 -0.025 0.000 0.755 126 A CB -0.464 18.524 19.000 -0.020 0.000 0.980 126 A HN 1.273 nan 8.150 nan 0.000 0.506 127 G N 1.853 110.629 108.800 -0.039 0.000 2.179 127 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 127 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 127 G C 0.510 175.398 174.900 -0.019 0.000 0.977 127 G CA 0.644 45.720 45.100 -0.040 0.000 0.641 127 G HN 1.299 nan 8.290 nan 0.000 0.533 128 T N 2.182 116.736 114.554 0.000 0.000 2.902 128 T HA 0.457 4.806 4.350 -0.000 0.000 0.301 128 T C 0.419 175.154 174.700 0.060 0.000 1.012 128 T CA 0.425 62.549 62.100 0.040 0.000 1.151 128 T CB 1.047 69.962 68.868 0.079 0.000 0.946 128 T HN 0.248 nan 8.240 nan 0.000 0.542 129 I N 4.091 124.688 120.570 0.044 0.000 2.436 129 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 129 I C 0.104 176.230 176.117 0.015 0.000 1.010 129 I CA -0.794 60.522 61.300 0.027 0.000 1.098 129 I CB 1.617 39.617 38.000 -0.000 0.000 1.266 129 I HN 0.498 nan 8.210 nan 0.000 0.434 130 L N 4.656 125.871 121.223 -0.013 0.000 2.371 130 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 130 L C 0.940 177.781 176.870 -0.049 0.000 1.124 130 L CA -0.417 54.380 54.840 -0.071 0.000 0.816 130 L CB 1.160 43.119 42.059 -0.166 0.000 1.129 130 L HN 0.700 nan 8.230 nan 0.000 0.448 131 A N 2.649 125.440 122.820 -0.047 0.000 2.406 131 A HA 0.093 4.412 4.320 -0.000 0.000 0.243 131 A C 0.108 177.666 177.584 -0.043 0.000 1.082 131 A CA -0.290 51.727 52.037 -0.034 0.000 0.786 131 A CB 0.002 18.986 19.000 -0.027 0.000 1.029 131 A HN 0.801 nan 8.150 nan 0.000 0.495 132 N N 0.897 119.577 118.700 -0.034 0.000 2.441 132 N HA -0.048 4.691 4.740 -0.000 0.000 0.251 132 N C 0.673 176.159 175.510 -0.041 0.000 1.242 132 N CA 1.365 54.390 53.050 -0.041 0.000 0.898 132 N CB -0.078 38.386 38.487 -0.039 0.000 1.100 132 N HN 0.776 nan 8.380 nan 0.000 0.443 133 N N 0.583 119.253 118.700 -0.051 0.000 2.741 133 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 133 N C -1.217 174.265 175.510 -0.046 0.000 1.115 133 N CA 0.274 53.298 53.050 -0.044 0.000 0.724 133 N CB -0.846 37.635 38.487 -0.009 0.000 1.090 133 N HN 0.447 nan 8.380 nan 0.000 0.558 134 S N 1.167 116.821 115.700 -0.077 0.000 2.562 134 S HA 0.208 4.678 4.470 -0.000 0.000 0.281 134 S C -2.082 172.461 174.600 -0.095 0.000 1.333 134 S CA -0.607 57.548 58.200 -0.076 0.000 1.052 134 S CB 1.320 64.449 63.200 -0.118 0.000 0.884 134 S HN 0.191 nan 8.310 nan 0.000 0.506 135 P HA 0.277 nan 4.420 nan 0.000 0.276 135 P C -0.943 176.376 177.300 0.031 0.000 1.264 135 P CA -0.155 62.996 63.100 0.085 0.000 0.769 135 P CB -0.114 31.757 31.700 0.285 0.000 0.840 136 c N 4.115 122.583 118.600 -0.220 0.000 3.080 136 c HA 0.625 5.194 4.570 -0.000 0.000 0.307 136 c C -0.811 173.105 174.090 -0.290 0.000 1.311 136 c CA -0.406 55.867 56.329 -0.094 0.000 1.533 136 c CB 1.517 43.898 42.510 -0.215 0.000 1.970 136 c HN 0.495 nan 8.230 nan 0.000 0.467 137 Y N 0.719 121.006 120.300 -0.022 0.000 2.442 137 Y HA 0.664 5.214 4.550 -0.000 0.000 0.344 137 Y C -0.099 175.683 175.900 -0.197 0.000 0.976 137 Y CA -0.574 57.473 58.100 -0.089 0.000 1.040 137 Y CB 1.369 39.747 38.460 -0.137 0.000 1.228 137 Y HN 0.639 nan 8.280 nan 0.000 0.451 138 I N 3.454 124.003 120.570 -0.036 0.000 2.437 138 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 138 I C -0.637 175.395 176.117 -0.141 0.000 0.984 138 I CA -0.240 61.023 61.300 -0.062 0.000 1.214 138 I CB 1.180 39.218 38.000 0.064 0.000 1.365 138 I HN 0.793 nan 8.210 nan 0.000 0.469 139 T N 2.723 117.155 114.554 -0.203 0.000 2.900 139 T HA 0.939 5.289 4.350 -0.000 0.000 0.295 139 T C -0.370 174.198 174.700 -0.220 0.000 1.044 139 T CA -0.618 61.301 62.100 -0.303 0.000 0.995 139 T CB 1.877 70.428 68.868 -0.529 0.000 1.072 139 T HN 1.058 nan 8.240 nan 0.000 0.473 140 G N -0.046 108.567 108.800 -0.313 0.000 2.316 140 G HA2 0.377 4.337 3.960 -0.000 0.000 0.296 140 G HA3 0.377 4.337 3.960 -0.000 0.000 0.296 140 G C -1.193 173.512 174.900 -0.324 0.000 1.399 140 G CA -0.863 44.093 45.100 -0.240 0.000 0.833 140 G HN 0.668 nan 8.290 nan 0.000 0.565 141 W N 1.131 122.382 121.300 -0.080 0.000 3.102 141 W HA 0.372 5.032 4.660 -0.000 0.000 0.401 141 W C 1.140 177.595 176.519 -0.106 0.000 1.070 141 W CA -0.081 57.149 57.345 -0.192 0.000 1.921 141 W CB 0.847 30.005 29.460 -0.504 0.000 1.118 141 W HN 0.820 nan 8.180 nan 0.000 0.647 142 G N 0.929 109.830 108.800 0.168 0.000 2.683 142 G HA2 0.290 4.250 3.960 -0.000 0.000 0.260 142 G HA3 0.290 4.250 3.960 -0.000 0.000 0.260 142 G C 0.110 175.076 174.900 0.110 0.000 1.238 142 G CA -0.700 44.499 45.100 0.165 0.000 0.934 142 G HN -0.052 nan 8.290 nan 0.000 0.534 143 L N -0.084 121.201 121.223 0.105 0.000 2.559 143 L HA 0.030 4.370 4.340 -0.000 0.000 0.282 143 L C 1.944 178.850 176.870 0.061 0.000 1.232 143 L CA 0.430 55.318 54.840 0.080 0.000 0.885 143 L CB 0.445 42.548 42.059 0.075 0.000 1.131 143 L HN 0.775 nan 8.230 nan 0.000 0.498 144 T N -0.601 113.984 114.554 0.052 0.000 3.107 144 T HA 0.209 4.559 4.350 -0.000 0.000 0.249 144 T C 0.789 175.512 174.700 0.039 0.000 1.096 144 T CA -0.000 62.125 62.100 0.042 0.000 1.012 144 T CB 0.274 69.164 68.868 0.038 0.000 0.977 144 T HN 0.596 nan 8.240 nan 0.000 0.527 148 N N 0.477 119.201 118.700 0.040 0.000 2.741 148 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 148 N C 0.641 176.174 175.510 0.039 0.000 1.115 148 N CA 1.471 54.545 53.050 0.039 0.000 0.724 148 N CB -0.867 37.639 38.487 0.032 0.000 1.090 148 N HN 0.923 nan 8.380 nan 0.000 0.558 149 G N -0.201 108.625 108.800 0.043 0.000 2.829 149 G HA2 0.490 4.450 3.960 -0.000 0.000 0.173 149 G HA3 0.490 4.450 3.960 -0.000 0.000 0.173 149 G C 0.094 175.023 174.900 0.050 0.000 1.476 149 G CA 0.124 45.250 45.100 0.043 0.000 1.072 149 G HN 0.343 nan 8.290 nan 0.000 0.577 150 Q N -1.198 118.634 119.800 0.052 0.000 2.484 150 Q HA 0.617 4.957 4.340 -0.000 0.000 0.285 150 Q C -0.834 175.207 176.000 0.068 0.000 1.097 150 Q CA -0.947 54.891 55.803 0.059 0.000 0.802 150 Q CB 1.900 30.668 28.738 0.050 0.000 1.444 150 Q HN 0.346 nan 8.270 nan 0.000 0.429 151 L N 1.179 122.450 121.223 0.080 0.000 2.483 151 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 151 L C 0.216 177.134 176.870 0.079 0.000 1.220 151 L CA -0.240 54.656 54.840 0.092 0.000 0.833 151 L CB 0.426 42.545 42.059 0.100 0.000 1.102 151 L HN 0.849 nan 8.230 nan 0.000 0.490 152 A N 2.259 125.136 122.820 0.096 0.000 2.331 152 A HA 0.244 4.564 4.320 -0.000 0.000 0.283 152 A C 0.654 178.324 177.584 0.144 0.000 1.142 152 A CA -0.388 51.707 52.037 0.095 0.000 0.812 152 A CB 0.942 19.982 19.000 0.067 0.000 1.074 152 A HN 0.903 nan 8.150 nan 0.000 0.497 153 Q N 0.220 120.081 119.800 0.102 0.000 2.187 153 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 153 Q C 0.483 176.578 176.000 0.157 0.000 0.957 153 Q CA 1.512 57.369 55.803 0.090 0.000 0.857 153 Q CB 0.051 28.821 28.738 0.052 0.000 0.929 153 Q HN 0.930 nan 8.270 nan 0.000 0.453 154 T N -1.774 112.846 114.554 0.110 0.000 2.885 154 T HA 0.435 4.784 4.350 -0.000 0.000 0.285 154 T C -0.356 174.213 174.700 -0.218 0.000 1.019 154 T CA -0.965 61.097 62.100 -0.063 0.000 1.010 154 T CB 1.649 70.416 68.868 -0.169 0.000 1.022 154 T HN -0.005 nan 8.240 nan 0.000 0.466 155 L N 2.794 123.685 121.223 -0.554 0.000 2.559 155 L HA 0.195 4.535 4.340 -0.000 0.000 0.274 155 L C 0.089 176.727 176.870 -0.386 0.000 1.205 155 L CA 0.859 55.182 54.840 -0.862 0.000 0.907 155 L CB -0.109 41.519 42.059 -0.718 0.000 1.153 155 L HN 0.627 nan 8.230 nan 0.000 0.490 156 Q N 4.608 124.194 119.800 -0.357 0.000 2.248 156 Q HA 0.497 4.837 4.340 -0.000 0.000 0.263 156 Q C -1.025 174.894 176.000 -0.134 0.000 1.007 156 Q CA -0.589 55.124 55.803 -0.150 0.000 0.877 156 Q CB 2.072 30.751 28.738 -0.098 0.000 1.315 156 Q HN 0.760 nan 8.270 nan 0.000 0.454 157 Q N -0.994 118.792 119.800 -0.024 0.000 2.416 157 Q HA 0.879 5.218 4.340 -0.000 0.000 0.281 157 Q C -1.841 174.224 176.000 0.108 0.000 1.067 157 Q CA -1.111 54.696 55.803 0.006 0.000 0.809 157 Q CB 2.262 31.051 28.738 0.086 0.000 1.418 157 Q HN 0.552 nan 8.270 nan 0.000 0.411 158 A N 1.459 124.365 122.820 0.142 0.000 2.547 158 A HA 0.487 4.807 4.320 -0.000 0.000 0.297 158 A C -2.135 175.522 177.584 0.122 0.000 1.056 158 A CA -0.649 51.479 52.037 0.153 0.000 0.688 158 A CB 1.269 20.316 19.000 0.077 0.000 1.282 158 A HN 0.706 nan 8.150 nan 0.000 0.400 159 Y N 1.897 122.146 120.300 -0.086 0.000 2.465 159 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 159 Y C -0.768 174.996 175.900 -0.227 0.000 1.102 159 Y CA -0.225 57.621 58.100 -0.424 0.000 1.358 159 Y CB 0.740 39.007 38.460 -0.321 0.000 1.213 159 Y HN 0.504 nan 8.280 nan 0.000 0.525 160 L N 10.329 131.132 121.223 -0.700 0.000 2.490 160 L HA 0.432 4.772 4.340 -0.000 0.000 0.256 160 L C -2.481 174.028 176.870 -0.601 0.000 1.089 160 L CA -1.980 52.576 54.840 -0.473 0.000 0.916 160 L CB 1.329 43.264 42.059 -0.206 0.000 1.188 160 L HN 0.514 nan 8.230 nan 0.000 0.476 161 P HA 0.166 nan 4.420 nan 0.000 0.271 161 P C -0.265 176.886 177.300 -0.248 0.000 1.218 161 P CA -0.178 62.627 63.100 -0.492 0.000 0.780 161 P CB 0.649 32.123 31.700 -0.377 0.000 0.901 162 T N -0.633 113.803 114.554 -0.197 0.000 2.900 162 T HA 0.257 4.607 4.350 -0.000 0.000 0.307 162 T C 0.167 174.820 174.700 -0.079 0.000 1.065 162 T CA -0.470 61.553 62.100 -0.128 0.000 1.105 162 T CB 0.158 68.949 68.868 -0.128 0.000 0.979 162 T HN 0.176 nan 8.240 nan 0.000 0.544 163 V N 4.062 123.947 119.914 -0.049 0.000 2.376 163 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 163 V C 0.152 176.210 176.094 -0.060 0.000 1.015 163 V CA -1.072 61.188 62.300 -0.066 0.000 0.834 163 V CB 1.066 32.856 31.823 -0.056 0.000 1.001 163 V HN 1.154 nan 8.190 nan 0.000 0.428 164 D N 3.259 123.619 120.400 -0.066 0.000 2.362 164 D HA -0.124 4.516 4.640 -0.000 0.000 0.238 164 D C 1.080 177.376 176.300 -0.006 0.000 1.212 164 D CA -0.060 53.928 54.000 -0.020 0.000 0.902 164 D CB 0.694 41.486 40.800 -0.013 0.000 1.180 164 D HN 0.459 nan 8.370 nan 0.000 0.445 165 Y N 1.380 121.648 120.300 -0.053 0.000 2.151 165 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 165 Y C 2.470 178.345 175.900 -0.041 0.000 1.166 165 Y CA 2.787 60.864 58.100 -0.038 0.000 1.163 165 Y CB -0.742 37.701 38.460 -0.028 0.000 0.974 165 Y HN 0.516 nan 8.280 nan 0.000 0.511 166 A N 0.084 122.808 122.820 -0.161 0.000 1.940 166 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 166 A C 2.319 179.752 177.584 -0.252 0.000 1.176 166 A CA 2.142 54.047 52.037 -0.219 0.000 0.631 166 A CB -1.049 17.905 19.000 -0.075 0.000 0.814 166 A HN 0.584 nan 8.150 nan 0.000 0.446 167 I N -1.657 118.761 120.570 -0.253 0.000 2.400 167 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 167 I C 2.584 178.406 176.117 -0.490 0.000 1.109 167 I CA 0.779 61.856 61.300 -0.372 0.000 1.425 167 I CB -0.414 37.323 38.000 -0.438 0.000 1.094 167 I HN 0.474 nan 8.210 nan 0.000 0.425 168 c N 1.133 119.519 118.600 -0.357 0.000 2.425 168 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 168 c C 2.366 176.452 174.090 -0.007 0.000 1.280 168 c CA 1.236 57.478 56.329 -0.145 0.000 1.744 168 c CB -1.073 41.442 42.510 0.009 0.000 1.989 168 c HN 0.565 nan 8.230 nan 0.000 0.491 169 S N 0.689 116.251 115.700 -0.229 0.000 3.983 169 S HA 0.229 4.699 4.470 -0.000 0.000 0.194 169 S C 0.996 175.545 174.600 -0.084 0.000 1.464 169 S CA 0.680 58.764 58.200 -0.192 0.000 1.021 169 S CB -0.460 62.392 63.200 -0.579 0.000 1.424 169 S HN 0.991 nan 8.310 nan 0.000 0.473 170 S N -0.320 115.417 115.700 0.060 0.000 2.467 170 S HA -0.378 4.092 4.470 -0.000 0.000 0.339 170 S C 0.696 175.197 174.600 -0.165 0.000 1.344 170 S CA 2.108 60.287 58.200 -0.036 0.000 1.169 170 S CB -1.624 61.563 63.200 -0.022 0.000 0.926 170 S HN 0.783 nan 8.310 nan 0.000 0.678 171 Y N -1.053 119.203 120.300 -0.075 0.000 2.854 171 Y HA 0.492 5.042 4.550 -0.000 0.000 0.174 171 Y C 1.996 177.806 175.900 -0.150 0.000 0.895 171 Y CA 0.042 58.075 58.100 -0.111 0.000 1.392 171 Y CB -0.588 37.867 38.460 -0.009 0.000 1.071 171 Y HN 0.194 nan 8.280 nan 0.000 0.446 172 W N 0.168 121.587 121.300 0.199 0.000 3.107 172 W HA 0.353 5.013 4.660 -0.000 0.000 0.293 172 W C 1.173 177.745 176.519 0.088 0.000 1.239 172 W CA 0.834 58.255 57.345 0.126 0.000 1.653 172 W CB 0.119 29.663 29.460 0.139 0.000 1.068 172 W HN 0.637 nan 8.180 nan 0.000 0.615 173 G N 1.140 110.100 108.800 0.268 0.000 2.547 173 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.271 173 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.271 173 G C 1.044 176.035 174.900 0.153 0.000 1.209 173 G CA 0.858 46.055 45.100 0.161 0.000 0.959 173 G HN 0.406 nan 8.290 nan 0.000 0.563 174 S N -1.005 114.773 115.700 0.130 0.000 2.561 174 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 174 S C 2.061 176.744 174.600 0.139 0.000 0.977 174 S CA 1.931 60.202 58.200 0.119 0.000 0.926 174 S CB -0.244 63.010 63.200 0.089 0.000 0.769 174 S HN 1.007 nan 8.310 nan 0.000 0.533 175 T N 2.527 117.194 114.554 0.189 0.000 2.759 175 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 175 T C 0.921 175.699 174.700 0.129 0.000 1.042 175 T CA 1.242 63.445 62.100 0.170 0.000 1.140 175 T CB -0.645 68.412 68.868 0.315 0.000 0.864 175 T HN 0.625 nan 8.240 nan 0.000 0.455 176 V N 0.257 120.263 119.914 0.152 0.000 2.509 176 V HA 0.566 4.685 4.120 -0.000 0.000 0.284 176 V C -0.199 176.027 176.094 0.221 0.000 1.047 176 V CA -1.276 61.096 62.300 0.119 0.000 0.952 176 V CB 1.122 32.992 31.823 0.078 0.000 0.988 176 V HN -0.040 nan 8.190 nan 0.000 0.469 177 K N 3.479 123.971 120.400 0.155 0.000 2.211 177 K HA 0.368 4.688 4.320 -0.000 0.000 0.237 177 K C 0.818 177.395 176.600 -0.038 0.000 1.002 177 K CA -0.416 55.928 56.287 0.095 0.000 0.885 177 K CB 1.122 33.604 32.500 -0.031 0.000 1.136 177 K HN 0.876 nan 8.250 nan 0.000 0.448 178 N N -0.858 117.626 118.700 -0.359 0.000 2.550 178 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 178 N C 0.694 176.012 175.510 -0.319 0.000 1.110 178 N CA 0.777 53.433 53.050 -0.657 0.000 0.912 178 N CB -0.178 37.824 38.487 -0.808 0.000 0.968 178 N HN 0.427 nan 8.380 nan 0.000 0.448 179 S N -1.518 114.048 115.700 -0.223 0.000 2.671 179 S HA 0.288 4.757 4.470 -0.000 0.000 0.220 179 S C 0.355 174.920 174.600 -0.057 0.000 0.951 179 S CA -0.530 57.564 58.200 -0.177 0.000 0.932 179 S CB -0.415 62.632 63.200 -0.254 0.000 0.777 179 S HN 0.222 nan 8.310 nan 0.000 0.508 180 M N 0.722 120.296 119.600 -0.044 0.000 2.690 180 M HA 0.581 5.061 4.480 -0.000 0.000 0.302 180 M C -1.402 174.919 176.300 0.035 0.000 1.234 180 M CA -0.810 54.495 55.300 0.008 0.000 0.853 180 M CB 2.567 35.160 32.600 -0.012 0.000 1.748 180 M HN -0.122 nan 8.290 nan 0.000 0.469 181 V N 0.576 120.533 119.914 0.073 0.000 2.604 181 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 181 V C -0.987 175.196 176.094 0.148 0.000 1.043 181 V CA -0.746 61.603 62.300 0.082 0.000 0.888 181 V CB 1.948 33.792 31.823 0.036 0.000 0.995 181 V HN 0.967 nan 8.190 nan 0.000 0.429 182 c N 3.584 122.249 118.600 0.108 0.000 2.376 182 c HA 0.981 5.551 4.570 -0.000 0.000 0.335 182 c C 0.425 174.588 174.090 0.121 0.000 1.229 182 c CA -0.511 55.906 56.329 0.146 0.000 1.867 182 c CB 0.728 43.316 42.510 0.129 0.000 2.319 182 c HN 1.065 nan 8.230 nan 0.000 0.515 183 A N 2.065 125.004 122.820 0.199 0.000 2.547 183 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 183 A C 0.024 177.677 177.584 0.114 0.000 1.056 183 A CA 0.494 52.577 52.037 0.076 0.000 0.688 183 A CB 0.872 19.828 19.000 -0.072 0.000 1.282 183 A HN 2.483 nan 8.150 nan 0.000 0.400 184 G N 0.829 109.642 108.800 0.022 0.000 2.496 184 G HA2 0.430 4.390 3.960 -0.000 0.000 0.243 184 G HA3 0.430 4.390 3.960 -0.000 0.000 0.243 184 G C 1.428 176.378 174.900 0.083 0.000 1.176 184 G CA 1.454 46.574 45.100 0.035 0.000 0.940 184 G HN 2.903 nan 8.290 nan 0.000 0.573 185 G N -0.588 108.264 108.800 0.088 0.000 2.136 185 G HA2 0.006 3.966 3.960 -0.000 0.000 0.242 185 G HA3 0.006 3.966 3.960 -0.000 0.000 0.242 185 G C 0.695 175.621 174.900 0.043 0.000 0.989 185 G CA 1.412 46.563 45.100 0.084 0.000 0.682 185 G HN 2.211 nan 8.290 nan 0.000 0.522 186 D N -0.427 119.994 120.400 0.036 0.000 2.339 186 D HA 0.372 5.012 4.640 -0.000 0.000 0.217 186 D C 1.730 178.034 176.300 0.006 0.000 1.050 186 D CA 0.598 54.613 54.000 0.024 0.000 0.856 186 D CB -0.477 40.345 40.800 0.036 0.000 0.922 186 D HN 1.598 nan 8.370 nan 0.000 0.518 187 G N 0.974 109.775 108.800 0.001 0.000 2.142 187 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.225 187 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.225 187 G C 0.007 174.911 174.900 0.007 0.000 1.015 187 G CA -0.236 44.860 45.100 -0.007 0.000 0.716 187 G HN 0.430 nan 8.290 nan 0.000 0.508 188 R N 0.207 120.730 120.500 0.038 0.000 2.547 188 R HA 0.300 4.640 4.340 -0.000 0.000 0.269 188 R C 0.908 177.233 176.300 0.041 0.000 0.968 188 R CA 1.518 57.643 56.100 0.041 0.000 1.101 188 R CB 0.192 30.519 30.300 0.045 0.000 0.898 188 R HN 1.215 nan 8.270 nan 0.000 0.416 189 S N -0.282 115.445 115.700 0.045 0.000 2.643 189 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 189 S C -0.381 174.247 174.600 0.046 0.000 1.130 189 S CA -0.771 57.460 58.200 0.051 0.000 0.817 189 S CB 1.033 64.260 63.200 0.046 0.000 1.107 189 S HN 0.730 nan 8.310 nan 0.000 0.471 190 G N -0.756 108.063 108.800 0.032 0.000 2.562 190 G HA2 0.632 4.592 3.960 -0.000 0.000 0.275 190 G HA3 0.632 4.592 3.960 -0.000 0.000 0.275 190 G C -0.364 174.549 174.900 0.021 0.000 1.196 190 G CA -0.310 44.799 45.100 0.015 0.000 0.908 190 G HN 1.229 nan 8.290 nan 0.000 0.524 191 c N -1.468 117.155 118.600 0.039 0.000 3.320 191 c HA 0.488 5.058 4.570 -0.000 0.000 0.335 191 c C -0.740 173.398 174.090 0.081 0.000 1.430 191 c CA -0.749 55.614 56.329 0.057 0.000 1.271 191 c CB 1.070 43.615 42.510 0.058 0.000 1.609 191 c HN 0.826 nan 8.230 nan 0.000 0.457 192 Q N 0.953 120.807 119.800 0.090 0.000 2.320 192 Q HA 0.392 4.732 4.340 -0.000 0.000 0.311 192 Q C 1.015 177.106 176.000 0.152 0.000 1.083 192 Q CA 2.178 58.049 55.803 0.114 0.000 1.001 192 Q CB 0.063 28.862 28.738 0.102 0.000 1.074 192 Q HN 1.466 nan 8.270 nan 0.000 0.379 193 G N 2.540 111.451 108.800 0.184 0.000 2.238 193 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 193 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 193 G C 0.527 175.623 174.900 0.327 0.000 0.996 193 G CA 0.088 45.357 45.100 0.282 0.000 0.632 193 G HN 0.613 nan 8.290 nan 0.000 0.503 194 D N 1.145 121.667 120.400 0.204 0.000 2.333 194 D HA 0.184 4.824 4.640 -0.000 0.000 0.208 194 D C 1.456 177.826 176.300 0.116 0.000 0.984 194 D CA 0.794 54.890 54.000 0.160 0.000 0.873 194 D CB 0.020 40.871 40.800 0.086 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.439 115.326 115.700 0.109 0.000 2.571 195 S HA 0.227 4.697 4.470 -0.000 0.000 0.298 195 S C 1.598 176.184 174.600 -0.023 0.000 1.280 195 S CA 0.908 59.150 58.200 0.070 0.000 1.052 195 S CB 0.700 64.014 63.200 0.191 0.000 0.799 195 S HN 0.487 nan 8.310 nan 0.000 0.501 196 G N 2.055 110.807 108.800 -0.079 0.000 2.234 196 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 196 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 196 G C 0.463 175.358 174.900 -0.009 0.000 0.987 196 G CA 0.133 45.177 45.100 -0.093 0.000 0.625 196 G HN 1.151 nan 8.290 nan 0.000 0.532 197 G N 0.730 109.550 108.800 0.034 0.000 2.616 197 G HA2 0.606 4.566 3.960 -0.000 0.000 0.268 197 G HA3 0.606 4.566 3.960 -0.000 0.000 0.268 197 G C -1.886 173.016 174.900 0.004 0.000 1.213 197 G CA -0.207 44.919 45.100 0.043 0.000 0.926 197 G HN 0.387 nan 8.290 nan 0.000 0.523 198 P HA 0.318 nan 4.420 nan 0.000 0.284 198 P C -1.133 175.935 177.300 -0.386 0.000 1.258 198 P CA -0.605 62.322 63.100 -0.287 0.000 0.824 198 P CB 2.031 33.406 31.700 -0.542 0.000 1.038 199 L N 3.574 124.566 121.223 -0.385 0.000 2.318 199 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 199 L C -0.349 176.326 176.870 -0.324 0.000 1.008 199 L CA -0.456 54.119 54.840 -0.442 0.000 0.846 199 L CB 0.044 41.621 42.059 -0.803 0.000 1.220 199 L HN 0.338 nan 8.230 nan 0.000 0.423 200 H N 4.336 123.338 119.070 -0.113 0.000 2.604 200 H HA 0.341 4.896 4.556 -0.000 0.000 0.306 200 H C -0.724 174.756 175.328 0.254 0.000 1.075 200 H CA -0.465 55.621 56.048 0.063 0.000 1.357 200 H CB 0.956 30.655 29.762 -0.105 0.000 1.426 200 H HN 0.574 nan 8.280 nan 0.000 0.470 201 c N 4.437 123.298 118.600 0.435 0.000 2.379 201 c HA 0.183 4.753 4.570 -0.000 0.000 0.323 201 c C 0.485 174.760 174.090 0.308 0.000 1.262 201 c CA -0.926 55.573 56.329 0.283 0.000 1.581 201 c CB 0.959 43.396 42.510 -0.121 0.000 2.221 201 c HN 0.643 nan 8.230 nan 0.000 0.497 202 L N 4.692 126.010 121.223 0.159 0.000 2.342 202 L HA 0.533 4.872 4.340 -0.000 0.000 0.285 202 L C -0.478 176.343 176.870 -0.082 0.000 1.095 202 L CA 0.664 55.398 54.840 -0.176 0.000 0.843 202 L CB 0.236 42.110 42.059 -0.308 0.000 1.201 202 L HN 0.566 nan 8.230 nan 0.000 0.445 203 V N 4.991 124.875 119.914 -0.050 0.000 2.483 203 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 203 V C 0.218 176.300 176.094 -0.020 0.000 1.027 203 V CA -0.977 61.313 62.300 -0.017 0.000 0.855 203 V CB 1.291 33.141 31.823 0.045 0.000 0.995 203 V HN 0.854 nan 8.190 nan 0.000 0.424 204 N N 3.985 122.669 118.700 -0.027 0.000 2.705 204 N HA -0.218 4.522 4.740 -0.000 0.000 0.255 204 N C 1.170 176.658 175.510 -0.037 0.000 1.008 204 N CA 1.050 54.086 53.050 -0.024 0.000 0.742 204 N CB -0.801 37.682 38.487 -0.006 0.000 0.906 204 N HN 1.460 nan 8.380 nan 0.000 0.541 205 G N -1.178 107.581 108.800 -0.069 0.000 2.234 205 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.260 205 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.260 205 G C -0.094 174.742 174.900 -0.107 0.000 0.987 205 G CA 0.713 45.762 45.100 -0.085 0.000 0.625 205 G HN 0.708 nan 8.290 nan 0.000 0.532 206 Q N -0.446 119.303 119.800 -0.085 0.000 2.365 206 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 206 Q C -1.127 174.859 176.000 -0.024 0.000 1.061 206 Q CA -1.050 54.730 55.803 -0.039 0.000 0.816 206 Q CB 1.287 30.041 28.738 0.027 0.000 1.325 206 Q HN 0.201 nan 8.270 nan 0.000 0.446 207 Y N 0.891 121.263 120.300 0.120 0.000 2.316 207 Y HA 0.556 5.106 4.550 -0.000 0.000 0.331 207 Y C 0.175 176.197 175.900 0.205 0.000 1.083 207 Y CA 0.097 58.315 58.100 0.197 0.000 1.206 207 Y CB 1.786 40.396 38.460 0.250 0.000 1.195 207 Y HN 0.682 nan 8.280 nan 0.000 0.497 208 A N 2.372 125.446 122.820 0.424 0.000 2.454 208 A HA 0.718 5.038 4.320 -0.000 0.000 0.302 208 A C -1.490 176.288 177.584 0.322 0.000 1.079 208 A CA -0.803 51.413 52.037 0.298 0.000 0.731 208 A CB 1.061 20.189 19.000 0.214 0.000 1.299 208 A HN 0.456 nan 8.150 nan 0.000 0.413 209 V N 3.590 123.594 119.914 0.149 0.000 2.356 209 V HA 0.153 4.273 4.120 -0.000 0.000 0.258 209 V C 0.833 176.912 176.094 -0.023 0.000 1.065 209 V CA 0.050 62.383 62.300 0.055 0.000 0.935 209 V CB -0.378 31.446 31.823 0.001 0.000 1.061 209 V HN 1.004 nan 8.190 nan 0.000 0.484 210 H N 3.156 122.196 119.070 -0.049 0.000 2.562 210 H HA 0.269 4.824 4.556 -0.000 0.000 0.267 210 H C 1.057 176.340 175.328 -0.076 0.000 0.959 210 H CA 0.728 56.743 56.048 -0.055 0.000 1.204 210 H CB 1.348 31.068 29.762 -0.070 0.000 1.430 210 H HN 0.695 nan 8.280 nan 0.000 0.545 211 G N 0.258 109.041 108.800 -0.027 0.000 2.690 211 G HA2 0.439 4.399 3.960 -0.000 0.000 0.293 211 G HA3 0.439 4.399 3.960 -0.000 0.000 0.293 211 G C -1.486 173.467 174.900 0.089 0.000 1.399 211 G CA -0.380 44.728 45.100 0.012 0.000 0.890 211 G HN -0.017 nan 8.290 nan 0.000 0.485 212 V N 1.159 121.176 119.914 0.171 0.000 2.378 212 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 212 V C 0.395 176.583 176.094 0.157 0.000 1.016 212 V CA -0.685 61.682 62.300 0.111 0.000 0.840 212 V CB 1.353 33.173 31.823 -0.005 0.000 0.994 212 V HN 0.832 nan 8.190 nan 0.000 0.431 213 T N 3.529 118.172 114.554 0.149 0.000 2.822 213 T HA 0.022 4.372 4.350 -0.000 0.000 0.288 213 T C 1.038 175.656 174.700 -0.136 0.000 0.991 213 T CA 0.931 62.934 62.100 -0.163 0.000 1.176 213 T CB 0.812 69.628 68.868 -0.088 0.000 0.951 213 T HN 0.817 nan 8.240 nan 0.000 0.526 214 S N 2.569 118.117 115.700 -0.254 0.000 2.942 214 S HA 0.496 4.966 4.470 -0.000 0.000 0.220 214 S C -0.041 174.612 174.600 0.089 0.000 0.945 214 S CA -0.344 57.865 58.200 0.016 0.000 0.851 214 S CB 0.182 63.403 63.200 0.034 0.000 0.820 214 S HN 0.688 nan 8.310 nan 0.000 0.624 215 F N 0.415 120.237 119.950 -0.214 0.000 2.711 215 F HA 0.760 5.287 4.527 -0.000 0.000 0.313 215 F C -0.270 175.452 175.800 -0.130 0.000 1.141 215 F CA -0.685 57.211 58.000 -0.174 0.000 0.941 215 F CB 1.194 40.087 39.000 -0.178 0.000 1.349 215 F HN 0.114 nan 8.300 nan 0.000 0.464 216 V N -0.349 119.716 119.914 0.253 0.000 7.034 216 V HA 0.603 4.723 4.120 -0.000 0.000 0.237 216 V C 0.725 177.152 176.094 0.555 0.000 1.632 216 V CA -0.607 61.875 62.300 0.304 0.000 0.733 216 V CB 0.711 32.630 31.823 0.160 0.000 1.824 216 V HN 0.848 nan 8.190 nan 0.000 0.333 217 R N -0.531 120.055 120.500 0.143 0.000 2.282 217 R HA 0.489 4.829 4.340 -0.000 0.000 0.195 217 R C 1.924 178.247 176.300 0.038 0.000 0.909 217 R CA 0.248 56.394 56.100 0.077 0.000 1.039 217 R CB 0.049 30.383 30.300 0.056 0.000 1.015 217 R HN 0.547 nan 8.270 nan 0.000 0.513 218 L N -0.091 121.140 121.223 0.014 0.000 2.395 218 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 218 L C 0.938 177.808 176.870 0.000 0.000 1.130 218 L CA 0.424 55.256 54.840 -0.014 0.000 0.826 218 L CB -0.006 42.018 42.059 -0.058 0.000 0.941 218 L HN 0.280 nan 8.230 nan 0.000 0.451 219 G N -2.485 106.329 108.800 0.024 0.000 2.359 219 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.314 219 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.314 219 G C -0.532 174.396 174.900 0.048 0.000 1.364 219 G CA -0.537 44.581 45.100 0.031 0.000 0.978 219 G HN -0.201 nan 8.290 nan 0.000 0.615 220 c N 0.112 118.740 118.600 0.047 0.000 2.511 220 c HA 0.504 5.073 4.570 -0.000 0.000 0.300 220 c C 0.747 174.864 174.090 0.045 0.000 1.393 220 c CA 0.727 57.088 56.329 0.053 0.000 1.637 220 c CB -2.468 40.071 42.510 0.048 0.000 1.637 220 c HN 1.151 nan 8.230 nan 0.000 0.595 221 V N -0.868 119.037 119.914 -0.014 0.000 2.369 221 V HA -0.005 4.114 4.120 -0.000 0.000 0.271 221 V C -0.090 175.954 176.094 -0.084 0.000 1.791 221 V CA -0.668 61.598 62.300 -0.056 0.000 0.742 221 V CB -0.232 31.540 31.823 -0.084 0.000 1.293 221 V HN 0.262 nan 8.190 nan 0.000 0.445 222 T N 5.593 120.088 114.554 -0.098 0.000 2.902 222 T HA 0.374 4.723 4.350 -0.000 0.000 0.301 222 T C 0.957 175.518 174.700 -0.230 0.000 1.012 222 T CA 0.804 62.830 62.100 -0.123 0.000 1.151 222 T CB 0.190 68.992 68.868 -0.109 0.000 0.946 222 T HN 0.853 nan 8.240 nan 0.000 0.542 223 R N 0.347 120.678 120.500 -0.282 0.000 3.951 223 R HA -0.125 4.215 4.340 -0.000 0.000 0.352 223 R C -0.411 175.601 176.300 -0.481 0.000 1.178 223 R CA 0.771 56.502 56.100 -0.615 0.000 0.949 223 R CB -0.715 29.057 30.300 -0.880 0.000 1.452 223 R HN 0.378 nan 8.270 nan 0.000 0.540 224 K N 0.084 120.317 120.400 -0.279 0.000 2.842 224 K HA 0.300 4.620 4.320 -0.000 0.000 0.176 224 K C -2.643 174.009 176.600 0.086 0.000 1.080 224 K CA -1.833 54.239 56.287 -0.359 0.000 0.954 224 K CB 1.600 33.822 32.500 -0.464 0.000 1.203 224 K HN -0.037 nan 8.250 nan 0.000 0.611 225 P HA 0.007 nan 4.420 nan 0.000 0.269 225 P C -0.131 177.364 177.300 0.326 0.000 1.217 225 P CA 0.182 63.471 63.100 0.315 0.000 0.783 225 P CB 0.495 32.397 31.700 0.336 0.000 0.898 226 T N 1.255 115.898 114.554 0.149 0.000 2.901 226 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 226 T C 0.094 174.635 174.700 -0.264 0.000 1.012 226 T CA -0.099 61.947 62.100 -0.090 0.000 1.135 226 T CB 0.060 68.845 68.868 -0.139 0.000 0.936 226 T HN 0.029 nan 8.240 nan 0.000 0.539 227 V N 4.478 123.972 119.914 -0.700 0.000 2.435 227 V HA 0.565 4.685 4.120 -0.000 0.000 0.290 227 V C -0.598 174.993 176.094 -0.839 0.000 1.030 227 V CA -0.699 61.118 62.300 -0.805 0.000 0.881 227 V CB 0.777 31.648 31.823 -1.587 0.000 0.983 227 V HN 0.698 nan 8.190 nan 0.000 0.445 228 F N 0.699 120.481 119.950 -0.280 0.000 2.561 228 F HA 0.518 5.045 4.527 -0.000 0.000 0.321 228 F C 0.738 176.469 175.800 -0.114 0.000 1.065 228 F CA -0.794 57.109 58.000 -0.162 0.000 0.934 228 F CB 1.725 40.660 39.000 -0.107 0.000 1.215 228 F HN 0.296 nan 8.300 nan 0.000 0.471 229 T N 1.774 116.384 114.554 0.094 0.000 2.851 229 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 229 T C 0.201 174.967 174.700 0.110 0.000 0.977 229 T CA -0.388 61.742 62.100 0.050 0.000 1.126 229 T CB 0.212 69.036 68.868 -0.074 0.000 0.916 229 T HN 0.450 nan 8.240 nan 0.000 0.529 230 R N 3.767 124.347 120.500 0.133 0.000 2.291 230 R HA 0.181 4.520 4.340 -0.000 0.000 0.333 230 R C 1.046 177.456 176.300 0.184 0.000 1.082 230 R CA -0.254 55.916 56.100 0.116 0.000 0.948 230 R CB -0.121 30.207 30.300 0.047 0.000 1.009 230 R HN 0.519 nan 8.270 nan 0.000 0.460 231 V N 3.078 123.066 119.914 0.124 0.000 2.332 231 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 231 V C 2.162 178.323 176.094 0.111 0.000 1.055 231 V CA 2.344 64.722 62.300 0.129 0.000 1.038 231 V CB -0.475 31.363 31.823 0.024 0.000 0.651 231 V HN 0.946 nan 8.190 nan 0.000 0.450 232 S N 0.697 116.408 115.700 0.018 0.000 2.537 232 S HA -0.014 4.456 4.470 -0.000 0.000 0.240 232 S C 1.743 176.317 174.600 -0.043 0.000 0.981 232 S CA 1.051 59.239 58.200 -0.020 0.000 0.948 232 S CB -0.311 62.866 63.200 -0.038 0.000 0.759 232 S HN 0.596 nan 8.310 nan 0.000 0.531 233 A N -0.270 122.503 122.820 -0.078 0.000 2.238 233 A HA 0.392 4.712 4.320 -0.000 0.000 0.210 233 A C 0.928 178.203 177.584 -0.515 0.000 1.179 233 A CA 0.048 51.894 52.037 -0.318 0.000 0.827 233 A CB -0.316 18.404 19.000 -0.467 0.000 0.856 233 A HN 0.628 nan 8.150 nan 0.000 0.488 234 Y N -0.972 119.340 120.300 0.020 0.000 2.682 234 Y HA 0.270 4.819 4.550 -0.000 0.000 0.251 234 Y C 1.490 177.494 175.900 0.173 0.000 1.172 234 Y CA -0.872 57.301 58.100 0.123 0.000 1.186 234 Y CB 0.311 38.857 38.460 0.144 0.000 1.216 234 Y HN 0.128 nan 8.280 nan 0.000 0.540 235 I N -0.534 120.134 120.570 0.164 0.000 2.208 235 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 235 I C 2.042 178.215 176.117 0.093 0.000 1.097 235 I CA 1.399 62.761 61.300 0.103 0.000 1.363 235 I CB -1.162 36.858 38.000 0.033 0.000 1.051 235 I HN 0.152 nan 8.210 nan 0.000 0.413 236 S N -0.111 115.649 115.700 0.099 0.000 2.368 236 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 236 S C 1.686 176.361 174.600 0.124 0.000 1.030 236 S CA 1.340 59.590 58.200 0.082 0.000 0.999 236 S CB -0.557 62.689 63.200 0.077 0.000 0.844 236 S HN 0.596 nan 8.310 nan 0.000 0.459 237 W N 2.393 123.728 121.300 0.058 0.000 2.355 237 W HA -0.073 4.587 4.660 -0.000 0.000 0.309 237 W C 1.756 178.286 176.519 0.019 0.000 1.206 237 W CA 1.030 58.424 57.345 0.082 0.000 1.284 237 W CB -0.596 29.008 29.460 0.239 0.000 1.145 237 W HN 0.178 nan 8.180 nan 0.000 0.502 238 I N 0.817 121.397 120.570 0.016 0.000 2.163 238 I HA -0.412 3.758 4.170 -0.000 0.000 0.243 238 I C 2.069 177.966 176.117 -0.366 0.000 1.085 238 I CA 2.203 63.345 61.300 -0.263 0.000 1.347 238 I CB -0.890 37.095 38.000 -0.026 0.000 1.044 238 I HN 0.132 nan 8.210 nan 0.000 0.408 239 N N 0.596 119.171 118.700 -0.208 0.000 2.120 239 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 239 N C 1.538 176.899 175.510 -0.248 0.000 1.024 239 N CA 1.418 54.345 53.050 -0.206 0.000 0.852 239 N CB -0.216 38.206 38.487 -0.108 0.000 1.003 239 N HN 0.410 nan 8.380 nan 0.000 0.424 240 N N 0.110 118.667 118.700 -0.238 0.000 2.142 240 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 240 N C 1.662 176.975 175.510 -0.327 0.000 1.023 240 N CA 0.705 53.621 53.050 -0.224 0.000 0.852 240 N CB 0.083 38.480 38.487 -0.151 0.000 0.998 240 N HN -0.030 nan 8.380 nan 0.000 0.424 241 V N 1.590 121.177 119.914 -0.546 0.000 2.295 241 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 241 V C 2.086 177.817 176.094 -0.604 0.000 1.049 241 V CA 1.444 63.380 62.300 -0.607 0.000 1.024 241 V CB -0.468 30.789 31.823 -0.944 0.000 0.648 241 V HN 0.316 nan 8.190 nan 0.000 0.447 242 I N 0.468 120.562 120.570 -0.794 0.000 2.226 242 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 242 I C 2.599 178.513 176.117 -0.338 0.000 1.100 242 I CA 1.564 62.332 61.300 -0.887 0.000 1.374 242 I CB -0.542 36.925 38.000 -0.887 0.000 1.057 242 I HN 0.305 nan 8.210 nan 0.000 0.413 243 A N -0.348 122.322 122.820 -0.250 0.000 2.014 243 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 243 A C 2.318 179.863 177.584 -0.065 0.000 1.163 243 A CA 1.663 53.629 52.037 -0.119 0.000 0.652 243 A CB -0.356 18.579 19.000 -0.108 0.000 0.808 243 A HN 0.384 nan 8.150 nan 0.000 0.449 244 S N -0.025 115.625 115.700 -0.084 0.000 2.575 244 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 244 S C 0.534 175.150 174.600 0.027 0.000 0.966 244 S CA -0.348 57.833 58.200 -0.031 0.000 0.911 244 S CB -0.055 63.114 63.200 -0.051 0.000 0.780 244 S HN 0.596 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.750 118.700 0.083 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.176 53.050 0.211 0.000 0.885 245 N CB 0.000 38.703 38.487 0.360 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667