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 1btu_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 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.834 31.823 0.018 0.000 1.184 17 V N 5.271 125.213 119.914 0.048 0.000 2.546 17 V HA 0.747 4.866 4.120 -0.001 0.000 0.284 17 V C 1.691 177.815 176.094 0.050 0.000 1.050 17 V CA 1.013 63.341 62.300 0.047 0.000 0.981 17 V CB 0.823 32.674 31.823 0.046 0.000 0.990 17 V HN 2.420 nan 8.190 nan 0.000 0.474 18 G N 3.456 112.286 108.800 0.049 0.000 2.176 18 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.252 18 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.252 18 G C 0.466 175.408 174.900 0.069 0.000 1.024 18 G CA 0.055 45.188 45.100 0.056 0.000 0.755 18 G HN 1.323 nan 8.290 nan 0.000 0.507 19 G N -1.039 107.799 108.800 0.063 0.000 2.557 19 G HA2 0.848 4.808 3.960 -0.001 0.000 0.292 19 G HA3 0.848 4.808 3.960 -0.001 0.000 0.292 19 G C 0.241 175.186 174.900 0.074 0.000 1.237 19 G CA 0.573 45.718 45.100 0.074 0.000 0.978 19 G HN 1.392 nan 8.290 nan 0.000 0.498 20 T N -2.581 112.025 114.554 0.086 0.000 2.907 20 T HA 0.530 4.879 4.350 -0.001 0.000 0.292 20 T C -0.432 174.307 174.700 0.065 0.000 1.043 20 T CA -0.744 61.403 62.100 0.078 0.000 1.003 20 T CB 2.233 71.158 68.868 0.096 0.000 1.084 20 T HN 0.560 nan 8.240 nan 0.000 0.483 21 E N 1.073 121.310 120.200 0.062 0.000 2.366 21 E HA 0.435 4.784 4.350 -0.001 0.000 0.266 21 E C 0.260 176.924 176.600 0.106 0.000 1.015 21 E CA -0.672 55.771 56.400 0.072 0.000 0.906 21 E CB 0.431 30.189 29.700 0.096 0.000 0.979 21 E HN 0.864 nan 8.360 nan 0.000 0.443 22 A N 5.012 127.913 122.820 0.134 0.000 2.462 22 A HA 0.053 4.372 4.320 -0.001 0.000 0.243 22 A C 0.152 177.830 177.584 0.156 0.000 1.076 22 A CA -0.243 51.900 52.037 0.176 0.000 0.773 22 A CB 0.394 19.560 19.000 0.277 0.000 1.010 22 A HN 0.756 nan 8.150 nan 0.000 0.493 23 Q N 0.677 120.475 119.800 -0.004 0.000 2.395 23 Q HA 0.050 4.389 4.340 -0.001 0.000 0.271 23 Q C 1.029 176.978 176.000 -0.086 0.000 1.026 23 Q CA -0.176 55.580 55.803 -0.078 0.000 0.900 23 Q CB 0.769 29.417 28.738 -0.150 0.000 1.266 23 Q HN 0.813 nan 8.270 nan 0.000 0.430 24 R N 1.637 122.043 120.500 -0.157 0.000 2.170 24 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 24 R C 0.542 176.876 176.300 0.057 0.000 1.145 24 R CA 1.929 57.968 56.100 -0.102 0.000 0.984 24 R CB 0.152 30.388 30.300 -0.108 0.000 0.869 24 R HN 0.662 nan 8.270 nan 0.000 0.455 25 N N -1.798 116.853 118.700 -0.082 0.000 2.291 25 N HA 0.075 4.815 4.740 -0.001 0.000 0.244 25 N C 0.237 175.571 175.510 -0.295 0.000 1.216 25 N CA -0.232 52.722 53.050 -0.160 0.000 0.879 25 N CB 0.760 39.082 38.487 -0.275 0.000 1.167 25 N HN -0.146 nan 8.380 nan 0.000 0.515 26 S N -0.441 115.001 115.700 -0.430 0.000 2.387 26 S HA 0.032 4.502 4.470 -0.001 0.000 0.226 26 S C -0.267 173.723 174.600 -1.017 0.000 1.026 26 S CA 0.711 58.363 58.200 -0.913 0.000 0.972 26 S CB -0.172 62.224 63.200 -1.340 0.000 0.814 26 S HN 0.628 nan 8.310 nan 0.000 0.477 27 W N 1.728 122.905 121.300 -0.206 0.000 1.759 27 W HA 0.375 5.035 4.660 -0.001 0.000 0.291 27 W C -2.252 174.238 176.519 -0.049 0.000 0.855 27 W CA -1.541 55.670 57.345 -0.223 0.000 2.167 27 W CB 0.477 29.756 29.460 -0.302 0.000 2.351 27 W HN 0.081 nan 8.180 nan 0.000 0.423 28 P HA -0.128 nan 4.420 nan 0.000 0.237 28 P C 1.396 178.793 177.300 0.160 0.000 1.178 28 P CA 1.286 64.460 63.100 0.123 0.000 0.766 28 P CB 0.288 32.009 31.700 0.034 0.000 0.876 29 S N -1.861 113.960 115.700 0.201 0.000 2.558 29 S HA -0.002 4.468 4.470 -0.001 0.000 0.217 29 S C 1.078 175.808 174.600 0.217 0.000 0.975 29 S CA -0.314 58.004 58.200 0.196 0.000 0.912 29 S CB -0.694 62.629 63.200 0.205 0.000 0.776 29 S HN 0.076 nan 8.310 nan 0.000 0.526 30 Q N 1.788 121.743 119.800 0.259 0.000 2.337 30 Q HA 0.482 4.821 4.340 -0.001 0.000 0.270 30 Q C -0.384 175.781 176.000 0.276 0.000 1.002 30 Q CA -0.225 55.724 55.803 0.243 0.000 0.888 30 Q CB 0.381 29.237 28.738 0.196 0.000 1.222 30 Q HN 0.615 nan 8.270 nan 0.000 0.400 31 I N -0.386 120.357 120.570 0.288 0.000 3.002 31 I HA 0.675 4.844 4.170 -0.001 0.000 0.310 31 I C -0.811 175.533 176.117 0.378 0.000 1.087 31 I CA -0.845 60.616 61.300 0.267 0.000 1.017 31 I CB 2.339 40.424 38.000 0.142 0.000 1.226 31 I HN 0.459 nan 8.210 nan 0.000 0.443 32 S N 3.164 118.981 115.700 0.195 0.000 2.433 32 S HA 0.696 5.166 4.470 -0.001 0.000 0.310 32 S C -0.917 173.705 174.600 0.036 0.000 1.097 32 S CA -0.546 57.723 58.200 0.116 0.000 1.103 32 S CB 0.614 63.639 63.200 -0.291 0.000 0.992 32 S HN 0.737 nan 8.310 nan 0.000 0.469 33 L N 5.661 126.888 121.223 0.006 0.000 2.264 33 L HA 0.570 4.910 4.340 -0.001 0.000 0.289 33 L C -0.486 176.354 176.870 -0.049 0.000 1.044 33 L CA 0.419 55.245 54.840 -0.023 0.000 0.807 33 L CB 1.100 43.149 42.059 -0.016 0.000 1.192 33 L HN 0.766 nan 8.230 nan 0.000 0.425 34 Q N 3.722 123.547 119.800 0.041 0.000 2.413 34 Q HA 0.413 4.752 4.340 -0.001 0.000 0.276 34 Q C -1.291 174.904 176.000 0.324 0.000 1.099 34 Q CA -0.658 55.209 55.803 0.108 0.000 0.814 34 Q CB 2.418 31.213 28.738 0.094 0.000 1.379 34 Q HN 0.715 nan 8.270 nan 0.000 0.436 35 Y N -1.375 119.083 120.300 0.263 0.000 2.915 35 Y HA 0.305 4.854 4.550 -0.001 0.000 0.244 35 Y C 1.820 177.760 175.900 0.067 0.000 1.600 35 Y CA 0.019 58.251 58.100 0.220 0.000 1.161 35 Y CB -0.843 37.660 38.460 0.073 0.000 1.151 35 Y HN 0.612 nan 8.280 nan 0.000 0.603 36 S N 0.583 116.201 115.700 -0.137 0.000 2.497 36 S HA -0.181 4.289 4.470 -0.001 0.000 0.260 36 S C 0.749 175.256 174.600 -0.155 0.000 0.988 36 S CA 0.870 58.993 58.200 -0.127 0.000 0.967 36 S CB -1.623 61.534 63.200 -0.071 0.000 0.741 36 S HN 0.844 nan 8.310 nan 0.000 0.521 37 S N -1.133 114.450 115.700 -0.195 0.000 2.798 37 S HA 0.771 5.240 4.470 -0.001 0.000 0.312 37 S C -1.093 173.287 174.600 -0.366 0.000 1.122 37 S CA -1.213 56.890 58.200 -0.162 0.000 0.949 37 S CB 0.408 63.564 63.200 -0.072 0.000 1.235 37 S HN 0.480 nan 8.310 nan 0.000 0.552 38 W N -0.251 120.970 121.300 -0.132 0.000 2.736 38 W HA 0.742 5.403 4.660 0.001 0.000 0.335 38 W C -0.248 176.115 176.519 -0.260 0.000 1.059 38 W CA -0.580 56.653 57.345 -0.185 0.000 1.226 38 W CB 2.124 31.511 29.460 -0.123 0.000 1.416 38 W HN 0.964 nan 8.180 nan 0.000 0.505 39 A N 1.753 124.424 122.820 -0.248 0.000 2.343 39 A HA 0.468 4.788 4.320 -0.001 0.000 0.316 39 A C -1.386 176.063 177.584 -0.226 0.000 1.104 39 A CA -0.812 51.022 52.037 -0.338 0.000 0.768 39 A CB 0.528 19.132 19.000 -0.661 0.000 1.213 39 A HN 0.758 nan 8.150 nan 0.000 0.456 40 H N 1.106 120.097 119.070 -0.133 0.000 2.886 40 H HA 0.348 4.904 4.556 -0.001 0.000 0.329 40 H C 0.920 176.287 175.328 0.064 0.000 1.044 40 H CA 1.772 57.785 56.048 -0.058 0.000 1.456 40 H CB 1.116 30.813 29.762 -0.109 0.000 1.464 40 H HN 0.574 nan 8.280 nan 0.000 0.573 41 T N 2.855 117.165 114.554 -0.407 0.000 2.964 41 T HA 0.255 4.604 4.350 -0.001 0.000 0.250 41 T C -0.420 174.101 174.700 -0.299 0.000 0.982 41 T CA 0.511 62.533 62.100 -0.129 0.000 0.959 41 T CB 0.154 69.138 68.868 0.194 0.000 1.141 41 T HN 0.620 nan 8.240 nan 0.000 0.494 42 c N -0.246 118.033 118.600 -0.535 0.000 3.321 42 c HA 0.773 5.343 4.570 -0.001 0.000 0.329 42 c C 0.707 174.771 174.090 -0.044 0.000 1.394 42 c CA -0.949 55.263 56.329 -0.195 0.000 1.291 42 c CB 1.207 43.643 42.510 -0.123 0.000 1.606 42 c HN 0.548 nan 8.230 nan 0.000 0.463 43 G N -0.349 108.529 108.800 0.130 0.000 2.613 43 G HA2 0.825 4.785 3.960 -0.001 0.000 0.303 43 G HA3 0.825 4.785 3.960 -0.001 0.000 0.303 43 G C -0.284 174.685 174.900 0.116 0.000 1.312 43 G CA 0.177 45.417 45.100 0.234 0.000 1.036 43 G HN 1.465 nan 8.290 nan 0.000 0.513 44 G N -2.430 106.451 108.800 0.135 0.000 2.495 44 G HA2 0.523 4.482 3.960 -0.001 0.000 0.294 44 G HA3 0.523 4.482 3.960 -0.001 0.000 0.294 44 G C -1.472 173.492 174.900 0.106 0.000 1.397 44 G CA -0.356 44.798 45.100 0.090 0.000 0.790 44 G HN 0.687 nan 8.290 nan 0.000 0.486 45 T N 0.822 115.432 114.554 0.093 0.000 2.840 45 T HA 0.437 4.787 4.350 -0.001 0.000 0.287 45 T C -0.531 174.238 174.700 0.114 0.000 0.991 45 T CA -0.331 61.831 62.100 0.104 0.000 0.964 45 T CB 1.519 70.431 68.868 0.073 0.000 0.954 45 T HN 0.553 nan 8.240 nan 0.000 0.438 46 L N 5.757 127.055 121.223 0.124 0.000 2.477 46 L HA 0.366 4.706 4.340 -0.001 0.000 0.272 46 L C 0.862 177.803 176.870 0.118 0.000 1.157 46 L CA 0.391 55.302 54.840 0.119 0.000 0.889 46 L CB -0.123 42.000 42.059 0.108 0.000 1.158 46 L HN 0.779 nan 8.230 nan 0.000 0.473 47 I N 0.708 121.356 120.570 0.131 0.000 4.288 47 I HA 0.420 4.589 4.170 -0.001 0.000 0.331 47 I C 0.392 176.577 176.117 0.114 0.000 1.322 47 I CA -0.247 61.116 61.300 0.105 0.000 1.149 47 I CB 0.038 38.084 38.000 0.077 0.000 1.112 47 I HN 0.382 nan 8.210 nan 0.000 0.403 48 R N 1.053 121.656 120.500 0.171 0.000 2.855 48 R HA 0.395 4.735 4.340 -0.001 0.000 0.266 48 R C 0.072 176.461 176.300 0.149 0.000 1.034 48 R CA -0.621 55.587 56.100 0.181 0.000 0.944 48 R CB 0.961 31.445 30.300 0.307 0.000 1.219 48 R HN 0.060 nan 8.270 nan 0.000 0.474 49 Q N 0.808 120.673 119.800 0.108 0.000 2.364 49 Q HA -0.112 4.227 4.340 -0.001 0.000 0.209 49 Q C 0.474 176.494 176.000 0.033 0.000 0.977 49 Q CA 1.415 57.255 55.803 0.063 0.000 0.885 49 Q CB 0.162 28.925 28.738 0.042 0.000 0.941 49 Q HN 0.411 nan 8.270 nan 0.000 0.464 50 N N -1.811 116.908 118.700 0.031 0.000 2.291 50 N HA 0.040 4.779 4.740 -0.001 0.000 0.244 50 N C -1.362 174.001 175.510 -0.245 0.000 1.216 50 N CA -0.145 52.830 53.050 -0.126 0.000 0.879 50 N CB -0.005 38.353 38.487 -0.214 0.000 1.167 50 N HN 0.043 nan 8.380 nan 0.000 0.515 51 W N 0.145 121.445 121.300 -0.001 0.000 2.998 51 W HA 0.608 5.268 4.660 -0.001 0.000 0.335 51 W C -0.957 175.568 176.519 0.010 0.000 1.110 51 W CA -0.761 56.583 57.345 -0.003 0.000 1.230 51 W CB 2.028 31.479 29.460 -0.015 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.493 52 V N 4.568 124.653 119.914 0.284 0.000 2.555 52 V HA 0.425 4.544 4.120 -0.001 0.000 0.302 52 V C -0.141 176.067 176.094 0.190 0.000 1.038 52 V CA -1.121 61.291 62.300 0.187 0.000 0.887 52 V CB 1.806 33.699 31.823 0.116 0.000 0.991 52 V HN 0.594 nan 8.190 nan 0.000 0.434 53 M N 4.409 124.093 119.600 0.140 0.000 2.108 53 M HA 0.545 5.024 4.480 -0.001 0.000 0.354 53 M C -0.270 176.072 176.300 0.071 0.000 1.229 53 M CA 0.509 55.876 55.300 0.112 0.000 1.081 53 M CB 1.131 33.785 32.600 0.091 0.000 1.606 53 M HN 0.841 nan 8.290 nan 0.000 0.467 54 T N 2.857 117.438 114.554 0.045 0.000 2.654 54 T HA 0.812 5.162 4.350 -0.001 0.000 0.289 54 T C -1.407 173.239 174.700 -0.089 0.000 1.062 54 T CA -0.487 61.604 62.100 -0.016 0.000 1.041 54 T CB 1.423 70.283 68.868 -0.013 0.000 1.417 54 T HN 0.791 nan 8.240 nan 0.000 0.510 55 A N 0.539 123.254 122.820 -0.175 0.000 2.327 55 A HA 0.711 5.031 4.320 -0.001 0.000 0.283 55 A C 1.528 178.883 177.584 -0.382 0.000 1.127 55 A CA 0.245 52.105 52.037 -0.296 0.000 0.810 55 A CB 0.215 18.994 19.000 -0.368 0.000 1.066 55 A HN 1.174 nan 8.150 nan 0.000 0.492 56 A N 1.218 123.707 122.820 -0.551 0.000 1.917 56 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 56 A C 1.845 179.068 177.584 -0.602 0.000 1.182 56 A CA 1.988 53.602 52.037 -0.705 0.000 0.633 56 A CB -1.121 17.079 19.000 -1.333 0.000 0.819 56 A HN 1.132 nan 8.150 nan 0.000 0.448 57 H N -1.766 116.898 119.070 -0.676 0.000 2.521 57 H HA -0.074 4.481 4.556 -0.001 0.000 0.286 57 H C 1.754 177.040 175.328 -0.070 0.000 1.034 57 H CA 1.357 57.296 56.048 -0.181 0.000 1.278 57 H CB -0.678 29.087 29.762 0.006 0.000 1.386 57 H HN 0.424 nan 8.280 nan 0.000 0.567 58 c N 1.492 119.859 118.600 -0.388 0.000 2.448 58 c HA 0.003 4.572 4.570 -0.001 0.000 0.280 58 c C 2.225 176.257 174.090 -0.096 0.000 1.398 58 c CA 0.813 56.989 56.329 -0.254 0.000 1.774 58 c CB -0.633 41.721 42.510 -0.259 0.000 1.888 58 c HN 0.684 nan 8.230 nan 0.000 0.519 59 V N -3.559 116.314 119.914 -0.070 0.000 2.988 59 V HA 0.308 4.428 4.120 -0.001 0.000 0.356 59 V C 0.756 176.874 176.094 0.039 0.000 1.380 59 V CA 0.275 62.569 62.300 -0.008 0.000 1.184 59 V CB -0.468 31.356 31.823 0.001 0.000 1.204 59 V HN 0.119 nan 8.190 nan 0.000 0.530 60 D N 1.889 122.332 120.400 0.072 0.000 2.144 60 D HA -0.017 4.622 4.640 -0.001 0.000 0.200 60 D C 1.200 177.548 176.300 0.079 0.000 0.978 60 D CA 1.047 55.130 54.000 0.137 0.000 0.833 60 D CB 0.132 41.060 40.800 0.213 0.000 0.961 60 D HN 0.522 nan 8.370 nan 0.000 0.470 61 R N 1.340 121.857 120.500 0.030 0.000 2.441 61 R HA 0.141 4.481 4.340 -0.001 0.000 0.284 61 R C 0.324 176.619 176.300 -0.008 0.000 1.070 61 R CA -0.158 55.936 56.100 -0.010 0.000 1.047 61 R CB 0.728 30.981 30.300 -0.078 0.000 1.016 61 R HN 0.009 nan 8.270 nan 0.000 0.477 62 E N 4.323 124.521 120.200 -0.004 0.000 2.467 62 E HA 0.015 4.365 4.350 -0.001 0.000 0.321 62 E C -0.112 176.485 176.600 -0.004 0.000 1.388 62 E CA 0.216 56.620 56.400 0.006 0.000 1.508 62 E CB -0.275 29.432 29.700 0.011 0.000 1.250 62 E HN 0.340 nan 8.360 nan 0.000 0.500 63 L N 0.085 121.303 121.223 -0.007 0.000 2.400 63 L HA 0.347 4.686 4.340 -0.001 0.000 0.264 63 L C 0.973 177.880 176.870 0.062 0.000 1.061 63 L CA -0.736 54.108 54.840 0.007 0.000 0.799 63 L CB 0.914 42.951 42.059 -0.037 0.000 1.240 63 L HN -0.001 nan 8.230 nan 0.000 0.461 64 T N 0.216 114.823 114.554 0.088 0.000 2.824 64 T HA 0.642 4.992 4.350 -0.001 0.000 0.277 64 T C -0.391 174.469 174.700 0.266 0.000 0.975 64 T CA -0.539 61.641 62.100 0.133 0.000 0.966 64 T CB 1.152 70.068 68.868 0.080 0.000 1.054 64 T HN 0.717 nan 8.240 nan 0.000 0.533 65 R N -1.548 119.028 120.500 0.128 0.000 2.753 65 R HA 0.613 4.953 4.340 -0.001 0.000 0.272 65 R C -2.404 173.842 176.300 -0.090 0.000 1.034 65 R CA -0.904 55.129 56.100 -0.113 0.000 0.869 65 R CB 0.531 30.510 30.300 -0.535 0.000 1.264 65 R HN 0.375 nan 8.270 nan 0.000 0.481 66 V N 1.746 121.601 119.914 -0.099 0.000 2.513 66 V HA 0.496 4.615 4.120 -0.001 0.000 0.299 66 V C -0.532 175.485 176.094 -0.129 0.000 1.035 66 V CA -0.704 61.551 62.300 -0.076 0.000 0.889 66 V CB 1.929 33.728 31.823 -0.040 0.000 0.988 66 V HN 0.536 nan 8.190 nan 0.000 0.440 67 V N 5.751 125.578 119.914 -0.145 0.000 2.357 67 V HA 0.495 4.614 4.120 -0.001 0.000 0.284 67 V C -0.033 175.968 176.094 -0.155 0.000 1.018 67 V CA -0.635 61.507 62.300 -0.264 0.000 0.841 67 V CB 1.569 33.185 31.823 -0.344 0.000 0.991 67 V HN 0.721 nan 8.190 nan 0.000 0.437 68 V N 1.789 121.607 119.914 -0.159 0.000 2.834 68 V HA 0.979 5.098 4.120 -0.001 0.000 0.313 68 V C 1.030 177.089 176.094 -0.058 0.000 1.060 68 V CA 0.182 62.456 62.300 -0.043 0.000 0.989 68 V CB 1.042 32.858 31.823 -0.012 0.000 1.041 68 V HN 1.548 nan 8.190 nan 0.000 0.459 69 G N 1.262 110.094 108.800 0.054 0.000 2.160 69 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.251 69 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.251 69 G C -0.067 174.845 174.900 0.020 0.000 1.008 69 G CA 0.573 45.707 45.100 0.057 0.000 0.724 69 G HN 1.323 nan 8.290 nan 0.000 0.514 70 E N -0.906 119.351 120.200 0.095 0.000 2.249 70 E HA 0.668 5.018 4.350 -0.001 0.000 0.280 70 E C 0.711 177.566 176.600 0.425 0.000 1.016 70 E CA -0.752 55.727 56.400 0.131 0.000 0.830 70 E CB 0.921 30.598 29.700 -0.038 0.000 1.081 70 E HN 0.417 nan 8.360 nan 0.000 0.395 71 H N 2.655 121.883 119.070 0.263 0.000 2.348 71 H HA 0.343 4.899 4.556 -0.001 0.000 0.233 71 H C -0.498 175.086 175.328 0.427 0.000 0.889 71 H CA 0.002 56.262 56.048 0.353 0.000 1.034 71 H CB 0.600 30.460 29.762 0.164 0.000 1.393 71 H HN 0.357 nan 8.280 nan 0.000 0.422 72 N N 1.133 119.964 118.700 0.217 0.000 2.443 72 N HA 0.119 4.859 4.740 -0.001 0.000 0.269 72 N C 0.372 175.872 175.510 -0.017 0.000 0.985 72 N CA -0.141 52.977 53.050 0.112 0.000 0.921 72 N CB 1.357 39.924 38.487 0.133 0.000 1.195 72 N HN 0.362 nan 8.380 nan 0.000 0.492 73 L N 2.825 123.962 121.223 -0.144 0.000 2.362 73 L HA -0.026 4.314 4.340 -0.001 0.000 0.219 73 L C 0.529 177.340 176.870 -0.097 0.000 1.134 73 L CA 0.998 55.690 54.840 -0.247 0.000 0.807 73 L CB -0.075 41.754 42.059 -0.382 0.000 0.927 73 L HN 0.502 nan 8.230 nan 0.000 0.447 74 N N -1.572 117.105 118.700 -0.038 0.000 2.177 74 N HA 0.125 4.864 4.740 -0.001 0.000 0.218 74 N C -0.443 175.072 175.510 0.009 0.000 1.182 74 N CA -0.084 52.960 53.050 -0.010 0.000 0.882 74 N CB 0.712 39.199 38.487 -0.000 0.000 1.052 74 N HN 0.259 nan 8.380 nan 0.000 0.519 75 Q N 0.099 119.910 119.800 0.018 0.000 2.421 75 Q HA 0.271 4.611 4.340 -0.001 0.000 0.280 75 Q C -1.322 174.696 176.000 0.031 0.000 1.085 75 Q CA -1.001 54.819 55.803 0.028 0.000 0.807 75 Q CB 1.777 30.540 28.738 0.041 0.000 1.405 75 Q HN 0.020 nan 8.270 nan 0.000 0.419 76 N N 0.805 119.521 118.700 0.027 0.000 2.452 76 N HA -0.003 4.737 4.740 -0.001 0.000 0.266 76 N C -0.229 175.290 175.510 0.015 0.000 1.209 76 N CA 0.630 53.696 53.050 0.027 0.000 0.929 76 N CB 0.452 38.951 38.487 0.019 0.000 1.063 76 N HN 0.522 nan 8.380 nan 0.000 0.472 77 N N 2.238 120.939 118.700 0.002 0.000 2.392 77 N HA 0.160 4.899 4.740 -0.001 0.000 0.177 77 N C 0.789 176.247 175.510 -0.087 0.000 1.066 77 N CA 0.504 53.535 53.050 -0.031 0.000 0.895 77 N CB 0.343 38.815 38.487 -0.025 0.000 0.988 77 N HN 0.732 nan 8.380 nan 0.000 0.457 78 G N 0.279 109.038 108.800 -0.068 0.000 2.143 78 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 78 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 78 G C 0.745 175.557 174.900 -0.146 0.000 0.991 78 G CA 1.062 46.113 45.100 -0.081 0.000 0.689 78 G HN 0.473 nan 8.290 nan 0.000 0.522 79 T N -2.996 111.438 114.554 -0.199 0.000 3.087 79 T HA 0.451 4.801 4.350 -0.001 0.000 0.283 79 T C 0.379 174.970 174.700 -0.182 0.000 0.956 79 T CA 0.508 62.442 62.100 -0.277 0.000 0.894 79 T CB 0.878 69.355 68.868 -0.652 0.000 1.160 79 T HN 0.326 nan 8.240 nan 0.000 0.532 80 E N 1.945 122.042 120.200 -0.172 0.000 2.390 80 E HA 0.512 4.862 4.350 -0.001 0.000 0.261 80 E C -0.304 176.111 176.600 -0.309 0.000 1.076 80 E CA -0.025 56.195 56.400 -0.300 0.000 0.905 80 E CB 0.536 29.951 29.700 -0.474 0.000 0.984 80 E HN 0.449 nan 8.360 nan 0.000 0.427 81 Q N 1.237 120.794 119.800 -0.406 0.000 2.323 81 Q HA 0.410 4.749 4.340 -0.001 0.000 0.271 81 Q C -1.384 174.354 176.000 -0.437 0.000 1.048 81 Q CA -0.677 54.964 55.803 -0.270 0.000 0.792 81 Q CB 1.631 30.301 28.738 -0.112 0.000 1.280 81 Q HN 0.484 nan 8.270 nan 0.000 0.441 82 Y N 0.563 120.796 120.300 -0.111 0.000 2.335 82 Y HA 0.644 5.194 4.550 -0.001 0.000 0.338 82 Y C -0.361 175.446 175.900 -0.154 0.000 0.977 82 Y CA -0.933 57.063 58.100 -0.174 0.000 1.114 82 Y CB 1.831 40.152 38.460 -0.232 0.000 1.182 82 Y HN 0.351 nan 8.280 nan 0.000 0.463 83 V N 2.717 122.604 119.914 -0.045 0.000 2.851 83 V HA 0.797 4.917 4.120 -0.001 0.000 0.307 83 V C -0.077 175.971 176.094 -0.077 0.000 1.129 83 V CA -0.556 61.711 62.300 -0.055 0.000 0.932 83 V CB 1.844 33.633 31.823 -0.055 0.000 1.024 83 V HN 0.906 nan 8.190 nan 0.000 0.426 84 G N 3.942 112.709 108.800 -0.055 0.000 2.606 84 G HA2 0.473 4.433 3.960 -0.001 0.000 0.252 84 G HA3 0.473 4.433 3.960 -0.001 0.000 0.252 84 G C -0.532 174.347 174.900 -0.034 0.000 1.206 84 G CA -0.340 44.741 45.100 -0.031 0.000 0.861 84 G HN 0.902 nan 8.290 nan 0.000 0.561 85 V N 1.159 121.069 119.914 -0.007 0.000 2.385 85 V HA 0.158 4.277 4.120 -0.001 0.000 0.269 85 V C 1.130 177.207 176.094 -0.029 0.000 1.043 85 V CA -0.083 62.203 62.300 -0.023 0.000 0.906 85 V CB 1.150 32.979 31.823 0.010 0.000 0.995 85 V HN 0.990 nan 8.190 nan 0.000 0.467 86 Q N 4.253 124.006 119.800 -0.079 0.000 2.339 86 Q HA 0.174 4.514 4.340 -0.001 0.000 0.205 86 Q C 0.682 176.643 176.000 -0.066 0.000 0.925 86 Q CA 0.757 56.515 55.803 -0.074 0.000 0.898 86 Q CB 0.536 29.205 28.738 -0.114 0.000 1.013 86 Q HN 0.693 nan 8.270 nan 0.000 0.504 87 K N 0.106 120.454 120.400 -0.085 0.000 2.557 87 K HA 0.408 4.728 4.320 -0.001 0.000 0.261 87 K C -1.878 174.728 176.600 0.010 0.000 0.932 87 K CA -0.525 55.740 56.287 -0.037 0.000 0.829 87 K CB 1.547 34.017 32.500 -0.051 0.000 1.358 87 K HN 0.062 nan 8.250 nan 0.000 0.430 88 I N 3.638 124.247 120.570 0.064 0.000 2.447 88 I HA 0.298 4.468 4.170 -0.001 0.000 0.287 88 I C -0.926 175.279 176.117 0.146 0.000 1.023 88 I CA -1.108 60.256 61.300 0.106 0.000 1.083 88 I CB 2.096 40.146 38.000 0.084 0.000 1.245 88 I HN 0.217 nan 8.210 nan 0.000 0.434 89 V N 7.302 127.340 119.914 0.206 0.000 2.304 89 V HA 0.305 4.424 4.120 -0.001 0.000 0.278 89 V C 0.170 176.449 176.094 0.307 0.000 1.018 89 V CA -0.669 61.766 62.300 0.225 0.000 0.814 89 V CB 1.496 33.431 31.823 0.188 0.000 1.021 89 V HN 0.389 nan 8.190 nan 0.000 0.440 90 V N 3.803 123.870 119.914 0.256 0.000 2.732 90 V HA 0.218 4.338 4.120 -0.001 0.000 0.297 90 V C 0.746 177.021 176.094 0.302 0.000 1.060 90 V CA -0.599 61.843 62.300 0.236 0.000 1.038 90 V CB 1.117 33.044 31.823 0.173 0.000 1.003 90 V HN 0.801 nan 8.190 nan 0.000 0.481 91 H N 6.749 125.837 119.070 0.030 0.000 3.034 91 H HA 0.022 4.577 4.556 -0.001 0.000 0.324 91 H C -1.599 173.757 175.328 0.046 0.000 1.015 91 H CA -0.983 54.948 56.048 -0.195 0.000 1.429 91 H CB 1.591 31.058 29.762 -0.491 0.000 1.429 91 H HN 0.393 nan 8.280 nan 0.000 0.585 92 P HA -0.134 nan 4.420 nan 0.000 0.225 92 P C 0.562 177.960 177.300 0.164 0.000 1.148 92 P CA 1.047 64.144 63.100 -0.005 0.000 0.779 92 P CB 0.075 31.680 31.700 -0.159 0.000 0.780 93 Y N -2.334 118.024 120.300 0.097 0.000 2.457 93 Y HA 0.133 4.683 4.550 -0.001 0.000 0.263 93 Y C 1.023 176.869 175.900 -0.090 0.000 1.164 93 Y CA -1.679 56.275 58.100 -0.243 0.000 1.274 93 Y CB -0.731 37.098 38.460 -1.051 0.000 1.097 93 Y HN 0.068 nan 8.280 nan 0.000 0.523 94 W N 2.661 124.037 121.300 0.128 0.000 2.210 94 W HA 0.129 4.788 4.660 -0.001 0.000 0.330 94 W C -0.617 175.949 176.519 0.079 0.000 1.334 94 W CA 0.256 57.679 57.345 0.129 0.000 1.227 94 W CB 0.662 30.193 29.460 0.119 0.000 1.178 94 W HN 0.064 nan 8.180 nan 0.000 0.560 95 N N 3.481 121.564 118.700 -1.029 0.000 2.519 95 N HA 0.143 4.882 4.740 -0.001 0.000 0.286 95 N C 0.265 174.939 175.510 -1.393 0.000 1.079 95 N CA -0.321 52.161 53.050 -0.947 0.000 0.878 95 N CB 1.575 39.775 38.487 -0.478 0.000 1.375 95 N HN 0.308 nan 8.380 nan 0.000 0.514 96 T N 0.807 114.766 114.554 -0.991 0.000 2.977 96 T HA -0.053 4.296 4.350 -0.001 0.000 0.271 96 T C 0.275 174.771 174.700 -0.340 0.000 1.105 96 T CA 1.044 62.842 62.100 -0.505 0.000 1.116 96 T CB 0.018 68.887 68.868 0.002 0.000 0.878 96 T HN 0.500 nan 8.240 nan 0.000 0.509 97 D N 0.737 120.940 120.400 -0.327 0.000 2.328 97 D HA 0.160 4.800 4.640 -0.001 0.000 0.221 97 D C 0.411 176.567 176.300 -0.240 0.000 1.072 97 D CA 0.250 54.119 54.000 -0.218 0.000 0.850 97 D CB 0.401 41.106 40.800 -0.157 0.000 0.922 97 D HN 0.341 nan 8.370 nan 0.000 0.516 98 D N -1.545 118.648 120.400 -0.345 0.000 2.958 98 D HA 0.525 5.165 4.640 -0.001 0.000 0.306 98 D C 0.132 176.244 176.300 -0.314 0.000 1.226 98 D CA 0.294 54.123 54.000 -0.286 0.000 1.032 98 D CB 1.222 41.877 40.800 -0.241 0.000 1.400 98 D HN -0.133 nan 8.370 nan 0.000 0.587 99 A N -1.324 121.463 122.820 -0.054 0.000 3.612 99 A HA 0.291 4.611 4.320 -0.001 0.000 0.226 99 A C 1.422 179.001 177.584 -0.008 0.000 0.966 99 A CA 1.315 53.351 52.037 -0.000 0.000 1.801 99 A CB -2.230 16.783 19.000 0.022 0.000 0.830 99 A HN 1.982 nan 8.150 nan 0.000 0.752 100 G N -2.352 106.478 108.800 0.050 0.000 2.545 100 G HA2 0.213 4.172 3.960 -0.001 0.000 0.216 100 G HA3 0.213 4.172 3.960 -0.001 0.000 0.216 100 G C 0.342 175.339 174.900 0.161 0.000 1.314 100 G CA 0.598 45.688 45.100 -0.018 0.000 0.906 100 G HN 1.925 nan 8.290 nan 0.000 0.563 101 Y N -1.475 118.896 120.300 0.118 0.000 4.177 101 Y HA -0.154 4.396 4.550 -0.001 0.000 0.227 101 Y C 0.830 176.686 175.900 -0.073 0.000 1.154 101 Y CA 1.089 59.142 58.100 -0.079 0.000 1.887 101 Y CB -1.770 36.699 38.460 0.016 0.000 1.594 101 Y HN 0.786 nan 8.280 nan 0.000 0.668 102 D N 1.622 121.998 120.400 -0.040 0.000 2.517 102 D HA 0.514 5.154 4.640 -0.001 0.000 0.220 102 D C -0.136 175.915 176.300 -0.414 0.000 1.158 102 D CA 0.237 54.015 54.000 -0.371 0.000 0.992 102 D CB -0.257 40.439 40.800 -0.173 0.000 1.058 102 D HN 0.455 nan 8.370 nan 0.000 0.516 103 I N 0.990 121.287 120.570 -0.455 0.000 2.841 103 I HA 0.681 4.851 4.170 -0.001 0.000 0.298 103 I C -1.905 174.092 176.117 -0.199 0.000 1.304 103 I CA -0.550 60.537 61.300 -0.354 0.000 1.019 103 I CB 1.765 39.455 38.000 -0.516 0.000 1.282 103 I HN 0.274 nan 8.210 nan 0.000 0.432 104 A N 6.750 129.575 122.820 0.008 0.000 2.606 104 A HA 0.822 5.142 4.320 -0.001 0.000 0.293 104 A C -2.177 175.565 177.584 0.263 0.000 1.082 104 A CA -0.568 51.590 52.037 0.201 0.000 0.685 104 A CB 1.740 20.777 19.000 0.063 0.000 1.284 104 A HN 0.605 nan 8.150 nan 0.000 0.408 105 L N 1.103 122.514 121.223 0.313 0.000 2.346 105 L HA 0.592 4.931 4.340 -0.001 0.000 0.276 105 L C -1.092 175.993 176.870 0.359 0.000 1.006 105 L CA -0.554 54.462 54.840 0.293 0.000 0.817 105 L CB 1.740 43.882 42.059 0.139 0.000 1.272 105 L HN 0.606 nan 8.230 nan 0.000 0.421 106 L N 3.353 124.774 121.223 0.330 0.000 2.298 106 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 106 L C -0.049 176.806 176.870 -0.025 0.000 1.013 106 L CA -0.504 54.430 54.840 0.157 0.000 0.824 106 L CB 1.593 43.699 42.059 0.078 0.000 1.221 106 L HN 0.566 nan 8.230 nan 0.000 0.418 107 R N 3.705 123.949 120.500 -0.426 0.000 2.298 107 R HA 0.491 4.831 4.340 -0.001 0.000 0.310 107 R C -0.681 175.331 176.300 -0.480 0.000 1.068 107 R CA -0.487 55.015 56.100 -0.997 0.000 0.957 107 R CB 0.643 30.156 30.300 -1.312 0.000 1.003 107 R HN 0.604 nan 8.270 nan 0.000 0.454 108 L N 3.772 124.753 121.223 -0.403 0.000 2.395 108 L HA 0.233 4.573 4.340 -0.001 0.000 0.269 108 L C 1.434 178.187 176.870 -0.195 0.000 1.133 108 L CA -0.306 54.404 54.840 -0.217 0.000 0.812 108 L CB 1.261 43.229 42.059 -0.152 0.000 1.125 108 L HN 0.822 nan 8.230 nan 0.000 0.452 109 A N 1.957 124.704 122.820 -0.123 0.000 2.066 109 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 109 A C 0.733 178.265 177.584 -0.085 0.000 1.157 109 A CA 1.037 53.016 52.037 -0.097 0.000 0.670 109 A CB -0.059 18.906 19.000 -0.058 0.000 0.804 109 A HN 0.777 nan 8.150 nan 0.000 0.453 110 Q N -1.146 118.606 119.800 -0.080 0.000 2.423 110 Q HA 0.553 4.893 4.340 -0.001 0.000 0.278 110 Q C -0.832 175.129 176.000 -0.064 0.000 1.097 110 Q CA -0.310 55.456 55.803 -0.060 0.000 0.809 110 Q CB 2.074 30.789 28.738 -0.038 0.000 1.391 110 Q HN 0.174 nan 8.270 nan 0.000 0.428 111 S N 0.597 116.268 115.700 -0.048 0.000 2.548 111 S HA 0.398 4.868 4.470 -0.001 0.000 0.277 111 S C -0.043 174.546 174.600 -0.019 0.000 1.315 111 S CA -0.754 57.426 58.200 -0.033 0.000 1.050 111 S CB 0.376 63.565 63.200 -0.017 0.000 0.918 111 S HN 0.455 nan 8.310 nan 0.000 0.497 112 V N 2.011 121.919 119.914 -0.011 0.000 2.953 112 V HA 0.560 4.679 4.120 -0.001 0.000 0.304 112 V C 0.300 176.398 176.094 0.008 0.000 1.073 112 V CA -0.597 61.700 62.300 -0.005 0.000 1.064 112 V CB 0.769 32.588 31.823 -0.005 0.000 1.047 112 V HN 0.701 nan 8.190 nan 0.000 0.478 113 T N 4.744 119.304 114.554 0.010 0.000 2.806 113 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 113 T C -0.404 174.313 174.700 0.027 0.000 0.966 113 T CA -0.223 61.888 62.100 0.018 0.000 1.060 113 T CB 0.972 69.850 68.868 0.017 0.000 0.927 113 T HN 0.503 nan 8.240 nan 0.000 0.485 114 L N 4.729 125.968 121.223 0.026 0.000 2.334 114 L HA 0.585 4.924 4.340 -0.001 0.000 0.277 114 L C 0.418 177.302 176.870 0.024 0.000 1.075 114 L CA -0.011 54.846 54.840 0.028 0.000 0.804 114 L CB 0.706 42.779 42.059 0.023 0.000 1.174 114 L HN 0.930 nan 8.230 nan 0.000 0.438 115 N N -1.516 117.196 118.700 0.021 0.000 3.387 115 N HA 0.142 4.882 4.740 -0.001 0.000 0.294 115 N C 0.106 175.567 175.510 -0.082 0.000 1.519 115 N CA -0.081 52.966 53.050 -0.005 0.000 0.875 115 N CB 0.167 38.687 38.487 0.055 0.000 1.657 115 N HN 0.191 nan 8.380 nan 0.000 0.527 116 S N -2.004 113.554 115.700 -0.236 0.000 2.547 116 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 116 S C 0.307 174.606 174.600 -0.502 0.000 0.980 116 S CA 0.582 58.535 58.200 -0.411 0.000 0.941 116 S CB -0.818 62.057 63.200 -0.542 0.000 0.763 116 S HN 0.548 nan 8.310 nan 0.000 0.532 117 Y N 0.555 120.847 120.300 -0.015 0.000 2.449 117 Y HA 0.509 5.059 4.550 -0.001 0.000 0.254 117 Y C 0.279 176.192 175.900 0.022 0.000 1.140 117 Y CA -0.561 57.539 58.100 0.001 0.000 1.272 117 Y CB 0.641 39.103 38.460 0.003 0.000 1.114 117 Y HN 0.128 nan 8.280 nan 0.000 0.525 118 V N 2.069 122.055 119.914 0.120 0.000 2.445 118 V HA 0.381 4.501 4.120 -0.001 0.000 0.283 118 V C -0.690 175.439 176.094 0.059 0.000 1.014 118 V CA -0.752 61.606 62.300 0.096 0.000 0.852 118 V CB 1.146 33.021 31.823 0.087 0.000 1.021 118 V HN 0.019 nan 8.190 nan 0.000 0.435 119 Q N 2.936 122.776 119.800 0.065 0.000 2.495 119 Q HA 0.641 4.981 4.340 -0.001 0.000 0.287 119 Q C -0.900 175.146 176.000 0.077 0.000 1.078 119 Q CA -0.853 54.982 55.803 0.054 0.000 0.793 119 Q CB 3.319 32.077 28.738 0.034 0.000 1.459 119 Q HN 0.554 nan 8.270 nan 0.000 0.422 120 L N 0.621 121.887 121.223 0.071 0.000 2.397 120 L HA 0.401 4.741 4.340 -0.001 0.000 0.271 120 L C 0.976 177.906 176.870 0.099 0.000 1.148 120 L CA -0.469 54.421 54.840 0.083 0.000 0.825 120 L CB 0.353 42.454 42.059 0.070 0.000 1.117 120 L HN 0.648 nan 8.230 nan 0.000 0.456 121 G N 1.595 110.463 108.800 0.114 0.000 2.403 121 G HA2 0.393 4.353 3.960 -0.001 0.000 0.259 121 G HA3 0.393 4.353 3.960 -0.001 0.000 0.259 121 G C -0.140 174.823 174.900 0.105 0.000 1.244 121 G CA -0.424 44.757 45.100 0.135 0.000 0.849 121 G HN 0.529 nan 8.290 nan 0.000 0.532 122 V N 2.042 122.029 119.914 0.120 0.000 2.461 122 V HA 0.565 4.685 4.120 -0.001 0.000 0.275 122 V C -0.231 175.899 176.094 0.061 0.000 1.047 122 V CA -1.181 61.170 62.300 0.085 0.000 0.955 122 V CB 0.899 32.779 31.823 0.095 0.000 0.988 122 V HN 0.373 nan 8.190 nan 0.000 0.471 123 L N 6.998 128.232 121.223 0.019 0.000 2.360 123 L HA 0.684 5.023 4.340 -0.001 0.000 0.271 123 L C -1.716 175.106 176.870 -0.080 0.000 1.057 123 L CA -2.106 52.715 54.840 -0.033 0.000 0.803 123 L CB 0.689 42.737 42.059 -0.018 0.000 1.207 123 L HN 0.581 nan 8.230 nan 0.000 0.445 124 P HA 0.276 nan 4.420 nan 0.000 0.274 124 P C -0.565 176.678 177.300 -0.096 0.000 1.256 124 P CA -0.671 62.306 63.100 -0.205 0.000 0.795 124 P CB 0.544 31.948 31.700 -0.493 0.000 1.038 125 R N 0.173 120.642 120.500 -0.052 0.000 2.694 125 R HA 0.398 4.737 4.340 -0.001 0.000 0.268 125 R C 0.478 176.761 176.300 -0.029 0.000 1.061 125 R CA -0.406 55.678 56.100 -0.027 0.000 1.133 125 R CB -0.202 30.093 30.300 -0.009 0.000 1.020 125 R HN 0.525 nan 8.270 nan 0.000 0.475 126 A N 1.562 124.371 122.820 -0.018 0.000 2.567 126 A HA 0.331 4.650 4.320 -0.001 0.000 0.240 126 A C 1.446 179.019 177.584 -0.019 0.000 1.053 126 A CA 0.708 52.734 52.037 -0.017 0.000 0.755 126 A CB -0.656 18.337 19.000 -0.011 0.000 0.978 126 A HN 0.952 nan 8.150 nan 0.000 0.507 127 G N 2.135 110.919 108.800 -0.025 0.000 2.179 127 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 127 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 127 G C 0.488 175.383 174.900 -0.009 0.000 0.977 127 G CA 0.560 45.644 45.100 -0.026 0.000 0.641 127 G HN 1.298 nan 8.290 nan 0.000 0.533 128 T N 1.266 115.823 114.554 0.005 0.000 2.867 128 T HA 0.412 4.761 4.350 -0.001 0.000 0.297 128 T C 0.495 175.233 174.700 0.063 0.000 0.989 128 T CA 1.057 63.181 62.100 0.040 0.000 1.159 128 T CB 1.144 70.057 68.868 0.074 0.000 0.928 128 T HN 1.167 nan 8.240 nan 0.000 0.538 129 I N 2.603 123.201 120.570 0.046 0.000 2.509 129 I HA 0.618 4.788 4.170 -0.001 0.000 0.293 129 I C -0.939 175.192 176.117 0.023 0.000 1.020 129 I CA -1.198 60.126 61.300 0.040 0.000 1.088 129 I CB 1.183 39.189 38.000 0.010 0.000 1.267 129 I HN 0.462 nan 8.210 nan 0.000 0.430 130 L N 6.513 127.735 121.223 -0.002 0.000 2.350 130 L HA 0.651 4.991 4.340 -0.001 0.000 0.275 130 L C 0.921 177.764 176.870 -0.044 0.000 1.099 130 L CA -0.513 54.293 54.840 -0.058 0.000 0.808 130 L CB 1.234 43.202 42.059 -0.153 0.000 1.149 130 L HN 0.861 nan 8.230 nan 0.000 0.442 131 A N 2.382 125.175 122.820 -0.045 0.000 2.466 131 A HA 0.038 4.357 4.320 -0.001 0.000 0.238 131 A C 0.201 177.759 177.584 -0.043 0.000 1.074 131 A CA -0.240 51.777 52.037 -0.033 0.000 0.774 131 A CB -0.116 18.867 19.000 -0.028 0.000 1.015 131 A HN 0.802 nan 8.150 nan 0.000 0.498 132 N N 1.098 119.778 118.700 -0.033 0.000 2.353 132 N HA -0.089 4.650 4.740 -0.001 0.000 0.248 132 N C 0.673 176.158 175.510 -0.043 0.000 1.240 132 N CA 1.613 54.638 53.050 -0.041 0.000 0.862 132 N CB -0.236 38.229 38.487 -0.037 0.000 1.086 132 N HN 0.787 nan 8.380 nan 0.000 0.453 133 N N 0.438 119.106 118.700 -0.054 0.000 2.776 133 N HA -0.234 4.506 4.740 -0.001 0.000 0.250 133 N C -1.213 174.266 175.510 -0.053 0.000 1.112 133 N CA 0.267 53.289 53.050 -0.048 0.000 0.733 133 N CB -0.806 37.671 38.487 -0.016 0.000 1.097 133 N HN 0.432 nan 8.380 nan 0.000 0.558 134 S N 1.083 116.733 115.700 -0.083 0.000 2.564 134 S HA 0.253 4.723 4.470 -0.001 0.000 0.278 134 S C -2.097 172.436 174.600 -0.113 0.000 1.333 134 S CA -0.633 57.514 58.200 -0.089 0.000 1.048 134 S CB 1.375 64.498 63.200 -0.130 0.000 0.900 134 S HN 0.173 nan 8.310 nan 0.000 0.505 135 P HA 0.343 nan 4.420 nan 0.000 0.282 135 P C -1.033 176.253 177.300 -0.024 0.000 1.274 135 P CA -0.237 62.881 63.100 0.030 0.000 0.770 135 P CB 0.001 31.842 31.700 0.235 0.000 0.867 136 c N 3.825 122.286 118.600 -0.232 0.000 2.994 136 c HA 0.569 5.138 4.570 -0.001 0.000 0.304 136 c C -0.787 173.169 174.090 -0.223 0.000 1.273 136 c CA -0.473 55.789 56.329 -0.111 0.000 1.537 136 c CB 1.422 43.794 42.510 -0.230 0.000 2.001 136 c HN 0.500 nan 8.230 nan 0.000 0.471 137 Y N 0.869 121.179 120.300 0.017 0.000 2.391 137 Y HA 0.621 5.171 4.550 -0.001 0.000 0.341 137 Y C 0.144 175.933 175.900 -0.185 0.000 0.965 137 Y CA -0.450 57.615 58.100 -0.059 0.000 1.067 137 Y CB 1.290 39.695 38.460 -0.091 0.000 1.199 137 Y HN 0.645 nan 8.280 nan 0.000 0.450 138 I N 3.637 124.203 120.570 -0.007 0.000 2.532 138 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 138 I C -0.323 175.730 176.117 -0.107 0.000 1.014 138 I CA -0.024 61.255 61.300 -0.034 0.000 1.340 138 I CB 0.860 38.921 38.000 0.102 0.000 1.422 138 I HN 0.781 nan 8.210 nan 0.000 0.528 139 T N 2.736 117.186 114.554 -0.173 0.000 2.906 139 T HA 0.923 5.273 4.350 -0.001 0.000 0.295 139 T C -0.395 174.184 174.700 -0.201 0.000 1.061 139 T CA -0.493 61.445 62.100 -0.269 0.000 1.000 139 T CB 1.868 70.456 68.868 -0.466 0.000 1.103 139 T HN 1.067 nan 8.240 nan 0.000 0.486 140 G N -0.104 108.511 108.800 -0.309 0.000 2.316 140 G HA2 0.352 4.311 3.960 -0.001 0.000 0.296 140 G HA3 0.352 4.311 3.960 -0.001 0.000 0.296 140 G C -1.159 173.529 174.900 -0.353 0.000 1.399 140 G CA -0.854 44.089 45.100 -0.263 0.000 0.833 140 G HN 0.673 nan 8.290 nan 0.000 0.565 141 W N 1.110 122.363 121.300 -0.078 0.000 3.223 141 W HA 0.370 5.030 4.660 -0.000 0.000 0.389 141 W C 1.230 177.688 176.519 -0.102 0.000 1.118 141 W CA -0.113 57.117 57.345 -0.192 0.000 1.902 141 W CB 0.714 29.874 29.460 -0.500 0.000 1.094 141 W HN 0.839 nan 8.180 nan 0.000 0.666 142 G N 1.136 110.043 108.800 0.179 0.000 2.716 142 G HA2 0.211 4.170 3.960 -0.001 0.000 0.251 142 G HA3 0.211 4.170 3.960 -0.001 0.000 0.251 142 G C 0.208 175.180 174.900 0.120 0.000 1.224 142 G CA -0.633 44.572 45.100 0.175 0.000 0.891 142 G HN -0.026 nan 8.290 nan 0.000 0.561 143 L N -0.056 121.236 121.223 0.115 0.000 2.593 143 L HA -0.008 4.332 4.340 -0.001 0.000 0.287 143 L C 2.029 178.941 176.870 0.070 0.000 1.243 143 L CA 0.582 55.476 54.840 0.089 0.000 0.890 143 L CB 0.261 42.371 42.059 0.084 0.000 1.134 143 L HN 0.800 nan 8.230 nan 0.000 0.502 144 T N -0.468 114.123 114.554 0.060 0.000 3.081 144 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 144 T C 0.815 175.543 174.700 0.047 0.000 1.100 144 T CA 0.023 62.153 62.100 0.050 0.000 1.038 144 T CB 0.268 69.163 68.868 0.045 0.000 0.962 144 T HN 0.613 nan 8.240 nan 0.000 0.516 148 N N 0.550 119.278 118.700 0.047 0.000 2.725 148 N HA -0.157 4.582 4.740 -0.001 0.000 0.249 148 N C 0.569 176.106 175.510 0.045 0.000 1.103 148 N CA 1.504 54.581 53.050 0.045 0.000 0.707 148 N CB -0.878 37.631 38.487 0.037 0.000 1.043 148 N HN 0.918 nan 8.380 nan 0.000 0.553 149 G N -0.338 108.492 108.800 0.050 0.000 2.945 149 G HA2 0.533 4.493 3.960 -0.001 0.000 0.156 149 G HA3 0.533 4.493 3.960 -0.001 0.000 0.156 149 G C 0.013 174.947 174.900 0.056 0.000 1.375 149 G CA 0.052 45.181 45.100 0.049 0.000 1.039 149 G HN 0.344 nan 8.290 nan 0.000 0.586 150 Q N -1.106 118.728 119.800 0.058 0.000 2.451 150 Q HA 0.612 4.952 4.340 -0.001 0.000 0.281 150 Q C -0.841 175.204 176.000 0.074 0.000 1.099 150 Q CA -0.933 54.909 55.803 0.065 0.000 0.806 150 Q CB 1.842 30.612 28.738 0.054 0.000 1.419 150 Q HN 0.360 nan 8.270 nan 0.000 0.427 151 L N 1.506 122.781 121.223 0.086 0.000 2.529 151 L HA 0.203 4.542 4.340 -0.001 0.000 0.287 151 L C 0.526 177.444 176.870 0.081 0.000 1.241 151 L CA -0.039 54.858 54.840 0.095 0.000 0.857 151 L CB 0.135 42.249 42.059 0.092 0.000 1.113 151 L HN 0.860 nan 8.230 nan 0.000 0.504 152 A N 2.888 125.766 122.820 0.098 0.000 2.386 152 A HA 0.147 4.466 4.320 -0.001 0.000 0.248 152 A C 0.846 178.509 177.584 0.132 0.000 1.082 152 A CA -0.133 51.963 52.037 0.099 0.000 0.789 152 A CB 0.509 19.554 19.000 0.075 0.000 1.025 152 A HN 0.908 nan 8.150 nan 0.000 0.490 153 Q N -0.111 119.749 119.800 0.101 0.000 2.089 153 Q HA 0.002 4.341 4.340 -0.001 0.000 0.195 153 Q C 0.654 176.753 176.000 0.166 0.000 0.963 153 Q CA 1.400 57.260 55.803 0.095 0.000 0.834 153 Q CB -0.206 28.565 28.738 0.056 0.000 0.906 153 Q HN 0.937 nan 8.270 nan 0.000 0.452 154 T N -0.908 113.701 114.554 0.092 0.000 2.907 154 T HA 0.421 4.771 4.350 -0.001 0.000 0.284 154 T C -0.107 174.462 174.700 -0.218 0.000 1.004 154 T CA -0.907 61.151 62.100 -0.068 0.000 1.063 154 T CB 1.364 70.167 68.868 -0.108 0.000 0.992 154 T HN 0.011 nan 8.240 nan 0.000 0.483 155 L N 2.700 123.586 121.223 -0.562 0.000 2.559 155 L HA 0.192 4.531 4.340 -0.001 0.000 0.274 155 L C 0.096 176.703 176.870 -0.438 0.000 1.205 155 L CA 0.769 55.060 54.840 -0.916 0.000 0.907 155 L CB -0.098 41.465 42.059 -0.826 0.000 1.153 155 L HN 0.635 nan 8.230 nan 0.000 0.490 156 Q N 4.600 124.170 119.800 -0.383 0.000 2.257 156 Q HA 0.439 4.779 4.340 -0.001 0.000 0.262 156 Q C -1.018 174.907 176.000 -0.125 0.000 0.997 156 Q CA -0.560 55.148 55.803 -0.158 0.000 0.873 156 Q CB 2.007 30.687 28.738 -0.097 0.000 1.312 156 Q HN 0.762 nan 8.270 nan 0.000 0.450 157 Q N -0.741 119.055 119.800 -0.007 0.000 2.397 157 Q HA 0.879 5.219 4.340 -0.001 0.000 0.275 157 Q C -1.668 174.437 176.000 0.175 0.000 1.090 157 Q CA -1.125 54.706 55.803 0.047 0.000 0.809 157 Q CB 2.268 31.069 28.738 0.105 0.000 1.362 157 Q HN 0.529 nan 8.270 nan 0.000 0.431 158 A N 1.814 124.773 122.820 0.231 0.000 2.455 158 A HA 0.448 4.768 4.320 -0.001 0.000 0.300 158 A C -2.014 175.660 177.584 0.150 0.000 1.040 158 A CA -0.665 51.502 52.037 0.216 0.000 0.697 158 A CB 1.207 20.273 19.000 0.109 0.000 1.265 158 A HN 0.725 nan 8.150 nan 0.000 0.407 159 Y N 2.973 123.200 120.300 -0.122 0.000 2.587 159 Y HA 0.471 5.021 4.550 -0.001 0.000 0.344 159 Y C -0.651 175.111 175.900 -0.229 0.000 1.061 159 Y CA -0.042 57.763 58.100 -0.492 0.000 1.370 159 Y CB 0.171 38.394 38.460 -0.396 0.000 1.163 159 Y HN 0.475 nan 8.280 nan 0.000 0.527 160 L N 10.355 131.182 121.223 -0.659 0.000 2.401 160 L HA 0.373 4.713 4.340 -0.001 0.000 0.263 160 L C -2.408 174.112 176.870 -0.583 0.000 1.004 160 L CA -2.126 52.449 54.840 -0.442 0.000 0.881 160 L CB 1.495 43.447 42.059 -0.179 0.000 1.219 160 L HN 0.515 nan 8.230 nan 0.000 0.441 161 P HA 0.091 nan 4.420 nan 0.000 0.275 161 P C 0.045 177.212 177.300 -0.221 0.000 1.228 161 P CA -0.152 62.696 63.100 -0.421 0.000 0.786 161 P CB 0.830 32.367 31.700 -0.273 0.000 0.927 162 T N -0.616 113.827 114.554 -0.185 0.000 2.900 162 T HA 0.234 4.584 4.350 -0.001 0.000 0.307 162 T C 0.165 174.818 174.700 -0.078 0.000 1.065 162 T CA -0.415 61.612 62.100 -0.122 0.000 1.105 162 T CB 0.030 68.824 68.868 -0.123 0.000 0.979 162 T HN 0.165 nan 8.240 nan 0.000 0.544 163 V N 3.847 123.730 119.914 -0.052 0.000 2.407 163 V HA 0.328 4.448 4.120 -0.001 0.000 0.291 163 V C 0.107 176.160 176.094 -0.069 0.000 1.018 163 V CA -1.089 61.167 62.300 -0.074 0.000 0.842 163 V CB 0.991 32.769 31.823 -0.075 0.000 0.996 163 V HN 1.144 nan 8.190 nan 0.000 0.426 164 D N 2.828 123.184 120.400 -0.073 0.000 2.384 164 D HA -0.042 4.598 4.640 -0.001 0.000 0.244 164 D C 1.086 177.383 176.300 -0.004 0.000 1.251 164 D CA -0.240 53.749 54.000 -0.019 0.000 0.961 164 D CB 0.630 41.426 40.800 -0.007 0.000 1.116 164 D HN 0.458 nan 8.370 nan 0.000 0.484 165 Y N 0.372 120.643 120.300 -0.048 0.000 2.165 165 Y HA -0.156 4.394 4.550 -0.001 0.000 0.286 165 Y C 2.410 178.288 175.900 -0.036 0.000 1.155 165 Y CA 2.551 60.632 58.100 -0.032 0.000 1.164 165 Y CB -0.581 37.867 38.460 -0.019 0.000 0.978 165 Y HN 0.458 nan 8.280 nan 0.000 0.513 166 A N 0.081 122.863 122.820 -0.063 0.000 1.969 166 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 166 A C 2.216 179.672 177.584 -0.215 0.000 1.169 166 A CA 1.844 53.787 52.037 -0.156 0.000 0.635 166 A CB -0.976 18.014 19.000 -0.016 0.000 0.810 166 A HN 0.596 nan 8.150 nan 0.000 0.445 167 I N -1.573 118.857 120.570 -0.232 0.000 2.333 167 I HA -0.191 3.979 4.170 -0.001 0.000 0.246 167 I C 2.553 178.374 176.117 -0.492 0.000 1.106 167 I CA 0.822 61.898 61.300 -0.374 0.000 1.411 167 I CB -0.351 37.378 38.000 -0.452 0.000 1.082 167 I HN 0.466 nan 8.210 nan 0.000 0.420 168 c N 1.000 119.387 118.600 -0.356 0.000 2.435 168 c HA -0.047 4.522 4.570 -0.001 0.000 0.279 168 c C 2.313 176.393 174.090 -0.016 0.000 1.321 168 c CA 1.023 57.255 56.329 -0.162 0.000 1.752 168 c CB -1.143 41.349 42.510 -0.030 0.000 1.959 168 c HN 0.556 nan 8.230 nan 0.000 0.500 169 S N 0.310 115.870 115.700 -0.234 0.000 3.812 169 S HA 0.255 4.724 4.470 -0.001 0.000 0.195 169 S C 0.831 175.375 174.600 -0.095 0.000 1.460 169 S CA 0.558 58.630 58.200 -0.212 0.000 1.052 169 S CB -0.200 62.599 63.200 -0.668 0.000 1.385 169 S HN 0.661 nan 8.310 nan 0.000 0.490 170 S N 0.127 115.843 115.700 0.027 0.000 2.619 170 S HA -0.330 4.140 4.470 -0.001 0.000 0.339 170 S C 0.739 175.205 174.600 -0.224 0.000 1.521 170 S CA 2.543 60.688 58.200 -0.092 0.000 1.249 170 S CB -1.297 61.839 63.200 -0.107 0.000 1.026 170 S HN 0.840 nan 8.310 nan 0.000 0.574 171 Y N -1.480 118.767 120.300 -0.088 0.000 2.984 171 Y HA 0.341 4.890 4.550 -0.001 0.000 0.193 171 Y C 1.886 177.675 175.900 -0.184 0.000 0.897 171 Y CA 0.109 58.130 58.100 -0.131 0.000 1.183 171 Y CB -0.491 37.962 38.460 -0.011 0.000 1.064 171 Y HN 0.163 nan 8.280 nan 0.000 0.462 172 W N 0.203 121.614 121.300 0.184 0.000 3.177 172 W HA 0.370 5.030 4.660 -0.001 0.000 0.309 172 W C 1.123 177.686 176.519 0.075 0.000 1.224 172 W CA 0.753 58.170 57.345 0.120 0.000 1.718 172 W CB -0.020 29.527 29.460 0.144 0.000 1.078 172 W HN 0.634 nan 8.180 nan 0.000 0.618 173 G N 1.236 110.174 108.800 0.231 0.000 2.564 173 G HA2 -0.446 3.514 3.960 -0.001 0.000 0.273 173 G HA3 -0.446 3.514 3.960 -0.001 0.000 0.273 173 G C 1.129 176.109 174.900 0.134 0.000 1.242 173 G CA 0.918 46.099 45.100 0.134 0.000 0.951 173 G HN 0.447 nan 8.290 nan 0.000 0.564 174 S N -1.268 114.498 115.700 0.110 0.000 2.547 174 S HA 0.018 4.488 4.470 -0.001 0.000 0.235 174 S C 2.067 176.738 174.600 0.119 0.000 0.980 174 S CA 2.196 60.455 58.200 0.098 0.000 0.941 174 S CB -0.317 62.925 63.200 0.069 0.000 0.763 174 S HN 1.010 nan 8.310 nan 0.000 0.532 175 T N 1.554 116.214 114.554 0.177 0.000 2.951 175 T HA 0.137 4.487 4.350 -0.001 0.000 0.268 175 T C 0.601 175.393 174.700 0.153 0.000 1.073 175 T CA 0.636 62.834 62.100 0.163 0.000 1.134 175 T CB -0.143 68.901 68.868 0.295 0.000 0.884 175 T HN 0.262 nan 8.240 nan 0.000 0.479 176 V N 2.686 122.710 119.914 0.183 0.000 2.509 176 V HA 0.339 4.459 4.120 -0.001 0.000 0.284 176 V C -0.077 176.142 176.094 0.209 0.000 1.047 176 V CA -0.634 61.749 62.300 0.138 0.000 0.952 176 V CB 1.479 33.350 31.823 0.080 0.000 0.988 176 V HN 0.118 nan 8.190 nan 0.000 0.469 177 K N 2.972 123.487 120.400 0.192 0.000 2.238 177 K HA 0.367 4.686 4.320 -0.001 0.000 0.239 177 K C 0.657 177.348 176.600 0.152 0.000 0.987 177 K CA -0.920 55.479 56.287 0.187 0.000 0.857 177 K CB 0.755 33.280 32.500 0.042 0.000 1.154 177 K HN 0.468 nan 8.250 nan 0.000 0.439 178 N N 0.260 118.898 118.700 -0.103 0.000 2.573 178 N HA -0.124 4.616 4.740 -0.001 0.000 0.187 178 N C 0.531 175.963 175.510 -0.130 0.000 1.107 178 N CA 0.871 53.751 53.050 -0.284 0.000 0.918 178 N CB 0.130 38.276 38.487 -0.569 0.000 0.966 178 N HN 0.509 nan 8.380 nan 0.000 0.448 179 S N -1.276 114.367 115.700 -0.094 0.000 2.650 179 S HA 0.195 4.664 4.470 -0.001 0.000 0.219 179 S C 0.469 175.086 174.600 0.028 0.000 0.960 179 S CA -0.168 57.989 58.200 -0.071 0.000 0.925 179 S CB -0.259 62.856 63.200 -0.142 0.000 0.775 179 S HN 0.157 nan 8.310 nan 0.000 0.525 180 M N 0.951 120.569 119.600 0.030 0.000 2.662 180 M HA 0.543 5.023 4.480 -0.001 0.000 0.310 180 M C -1.282 175.053 176.300 0.058 0.000 1.204 180 M CA -0.836 54.491 55.300 0.045 0.000 0.891 180 M CB 2.432 35.038 32.600 0.010 0.000 1.732 180 M HN -0.144 nan 8.290 nan 0.000 0.467 181 V N 0.863 120.821 119.914 0.073 0.000 2.459 181 V HA 0.380 4.499 4.120 -0.001 0.000 0.295 181 V C -0.747 175.416 176.094 0.114 0.000 1.029 181 V CA -0.792 61.552 62.300 0.074 0.000 0.874 181 V CB 1.571 33.413 31.823 0.031 0.000 0.985 181 V HN 0.948 nan 8.190 nan 0.000 0.438 182 c N 4.132 122.775 118.600 0.072 0.000 2.365 182 c HA 0.924 5.494 4.570 -0.001 0.000 0.351 182 c C 0.571 174.724 174.090 0.105 0.000 1.240 182 c CA -0.468 55.920 56.329 0.097 0.000 2.062 182 c CB 0.408 42.965 42.510 0.078 0.000 2.387 182 c HN 1.037 nan 8.230 nan 0.000 0.537 183 A N 2.495 125.430 122.820 0.191 0.000 2.486 183 A HA 0.915 5.235 4.320 -0.001 0.000 0.300 183 A C 0.091 177.739 177.584 0.107 0.000 1.048 183 A CA 0.486 52.569 52.037 0.077 0.000 0.696 183 A CB 0.953 19.920 19.000 -0.055 0.000 1.278 183 A HN 2.349 nan 8.150 nan 0.000 0.405 184 G N 0.942 109.756 108.800 0.022 0.000 2.578 184 G HA2 0.438 4.398 3.960 -0.001 0.000 0.232 184 G HA3 0.438 4.398 3.960 -0.001 0.000 0.232 184 G C 1.353 176.305 174.900 0.086 0.000 1.176 184 G CA 1.309 46.430 45.100 0.034 0.000 0.968 184 G HN 2.843 nan 8.290 nan 0.000 0.583 185 G N -0.369 108.489 108.800 0.096 0.000 2.132 185 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.234 185 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.234 185 G C 0.799 175.731 174.900 0.053 0.000 0.989 185 G CA 1.433 46.591 45.100 0.096 0.000 0.676 185 G HN 2.222 nan 8.290 nan 0.000 0.522 186 D N -0.083 120.344 120.400 0.045 0.000 2.355 186 D HA 0.334 4.973 4.640 -0.001 0.000 0.218 186 D C 1.795 178.105 176.300 0.016 0.000 1.004 186 D CA 0.837 54.857 54.000 0.033 0.000 0.880 186 D CB -0.592 40.232 40.800 0.040 0.000 0.911 186 D HN 1.650 nan 8.370 nan 0.000 0.528 187 G N 0.717 109.525 108.800 0.013 0.000 2.131 187 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.223 187 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.223 187 G C 0.084 174.993 174.900 0.015 0.000 0.990 187 G CA -0.177 44.925 45.100 0.002 0.000 0.671 187 G HN 0.443 nan 8.290 nan 0.000 0.521 188 R N 0.261 120.789 120.500 0.047 0.000 2.442 188 R HA 0.202 4.541 4.340 -0.001 0.000 0.274 188 R C 0.863 177.194 176.300 0.052 0.000 0.944 188 R CA 1.724 57.856 56.100 0.053 0.000 1.097 188 R CB 0.034 30.370 30.300 0.059 0.000 0.847 188 R HN 1.300 nan 8.270 nan 0.000 0.430 189 S N -0.016 115.718 115.700 0.056 0.000 2.627 189 S HA 0.457 4.927 4.470 -0.001 0.000 0.268 189 S C -0.247 174.388 174.600 0.058 0.000 1.130 189 S CA -0.739 57.497 58.200 0.060 0.000 0.819 189 S CB 1.080 64.314 63.200 0.057 0.000 1.100 189 S HN 0.746 nan 8.310 nan 0.000 0.465 190 G N -0.554 108.273 108.800 0.045 0.000 2.634 190 G HA2 0.545 4.504 3.960 -0.001 0.000 0.255 190 G HA3 0.545 4.504 3.960 -0.001 0.000 0.255 190 G C -0.139 174.783 174.900 0.036 0.000 1.205 190 G CA -0.044 45.072 45.100 0.026 0.000 0.884 190 G HN 1.174 nan 8.290 nan 0.000 0.549 191 c N -1.238 117.393 118.600 0.053 0.000 3.336 191 c HA 0.537 5.107 4.570 -0.001 0.000 0.339 191 c C -0.546 173.601 174.090 0.096 0.000 1.468 191 c CA -0.706 55.666 56.329 0.072 0.000 1.287 191 c CB 1.225 43.778 42.510 0.071 0.000 1.682 191 c HN 0.798 nan 8.230 nan 0.000 0.451 192 Q N 0.717 120.581 119.800 0.107 0.000 2.286 192 Q HA 0.416 4.755 4.340 -0.001 0.000 0.290 192 Q C 0.972 177.068 176.000 0.160 0.000 1.049 192 Q CA 2.131 58.013 55.803 0.131 0.000 0.923 192 Q CB 0.259 29.070 28.738 0.120 0.000 1.183 192 Q HN 1.423 nan 8.270 nan 0.000 0.383 193 G N 2.606 111.516 108.800 0.183 0.000 2.213 193 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.226 193 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.226 193 G C 0.476 175.563 174.900 0.311 0.000 0.992 193 G CA 0.114 45.374 45.100 0.267 0.000 0.632 193 G HN 0.629 nan 8.290 nan 0.000 0.511 194 D N 1.053 121.571 120.400 0.197 0.000 2.354 194 D HA 0.198 4.838 4.640 -0.001 0.000 0.209 194 D C 1.363 177.724 176.300 0.101 0.000 1.015 194 D CA 0.711 54.806 54.000 0.160 0.000 0.867 194 D CB 0.194 41.049 40.800 0.093 0.000 0.933 194 D HN 0.393 nan 8.370 nan 0.000 0.520 195 S N -0.581 115.161 115.700 0.070 0.000 2.563 195 S HA 0.329 4.798 4.470 -0.001 0.000 0.284 195 S C 1.607 176.171 174.600 -0.059 0.000 1.331 195 S CA 0.571 58.765 58.200 -0.009 0.000 1.047 195 S CB 1.170 64.337 63.200 -0.055 0.000 0.859 195 S HN 0.431 nan 8.310 nan 0.000 0.514 196 G N 1.440 110.188 108.800 -0.087 0.000 2.267 196 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.257 196 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.257 196 G C 0.463 175.365 174.900 0.003 0.000 0.998 196 G CA 0.080 45.136 45.100 -0.073 0.000 0.620 196 G HN 1.131 nan 8.290 nan 0.000 0.529 197 G N 0.829 109.654 108.800 0.041 0.000 2.563 197 G HA2 0.637 4.597 3.960 -0.001 0.000 0.283 197 G HA3 0.637 4.597 3.960 -0.001 0.000 0.283 197 G C -2.024 172.880 174.900 0.006 0.000 1.309 197 G CA -0.265 44.864 45.100 0.048 0.000 1.022 197 G HN 0.387 nan 8.290 nan 0.000 0.501 198 P HA 0.292 nan 4.420 nan 0.000 0.281 198 P C -1.053 176.019 177.300 -0.381 0.000 1.249 198 P CA -0.557 62.367 63.100 -0.295 0.000 0.810 198 P CB 1.895 33.245 31.700 -0.583 0.000 1.008 199 L N 3.973 124.950 121.223 -0.409 0.000 2.276 199 L HA 0.355 4.694 4.340 -0.001 0.000 0.286 199 L C -0.237 176.411 176.870 -0.370 0.000 1.024 199 L CA -0.387 54.144 54.840 -0.516 0.000 0.826 199 L CB 0.007 41.507 42.059 -0.933 0.000 1.211 199 L HN 0.345 nan 8.230 nan 0.000 0.422 200 H N 4.457 123.463 119.070 -0.106 0.000 2.552 200 H HA 0.409 4.965 4.556 -0.001 0.000 0.311 200 H C -0.819 174.673 175.328 0.274 0.000 1.071 200 H CA -0.573 55.551 56.048 0.127 0.000 1.307 200 H CB 1.095 30.920 29.762 0.106 0.000 1.416 200 H HN 0.578 nan 8.280 nan 0.000 0.464 201 c N 4.054 122.875 118.600 0.368 0.000 2.498 201 c HA 0.198 4.767 4.570 -0.001 0.000 0.316 201 c C 0.249 174.339 174.090 -0.000 0.000 1.209 201 c CA -0.952 55.448 56.329 0.119 0.000 1.518 201 c CB 1.360 43.723 42.510 -0.246 0.000 2.147 201 c HN 0.661 nan 8.230 nan 0.000 0.483 202 L N 4.331 125.426 121.223 -0.215 0.000 2.315 202 L HA 0.674 5.013 4.340 -0.001 0.000 0.283 202 L C -0.580 176.157 176.870 -0.222 0.000 1.089 202 L CA 0.631 55.174 54.840 -0.494 0.000 0.833 202 L CB 0.372 42.048 42.059 -0.639 0.000 1.170 202 L HN 0.564 nan 8.230 nan 0.000 0.442 203 V N 5.311 125.139 119.914 -0.142 0.000 2.569 203 V HA 0.406 4.525 4.120 -0.001 0.000 0.301 203 V C -0.071 176.001 176.094 -0.036 0.000 1.044 203 V CA -0.985 61.277 62.300 -0.063 0.000 0.874 203 V CB 1.582 33.406 31.823 0.003 0.000 1.002 203 V HN 0.785 nan 8.190 nan 0.000 0.424 204 N N 3.612 122.292 118.700 -0.034 0.000 2.721 204 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 204 N C 1.207 176.702 175.510 -0.026 0.000 1.072 204 N CA 1.702 54.740 53.050 -0.020 0.000 0.710 204 N CB -0.972 37.514 38.487 -0.002 0.000 0.993 204 N HN 1.669 nan 8.380 nan 0.000 0.547 205 G N -0.951 107.817 108.800 -0.053 0.000 2.199 205 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.254 205 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.254 205 G C -0.213 174.659 174.900 -0.047 0.000 0.982 205 G CA 0.754 45.824 45.100 -0.049 0.000 0.632 205 G HN 0.735 nan 8.290 nan 0.000 0.529 206 Q N -0.469 119.303 119.800 -0.047 0.000 2.365 206 Q HA 0.629 4.969 4.340 -0.001 0.000 0.269 206 Q C -0.972 175.029 176.000 0.001 0.000 1.061 206 Q CA -1.034 54.781 55.803 0.020 0.000 0.816 206 Q CB 1.366 30.137 28.738 0.054 0.000 1.325 206 Q HN 0.233 nan 8.270 nan 0.000 0.446 207 Y N 0.819 121.196 120.300 0.128 0.000 2.359 207 Y HA 0.502 5.052 4.550 -0.001 0.000 0.330 207 Y C 0.329 176.363 175.900 0.225 0.000 1.143 207 Y CA 0.359 58.589 58.100 0.215 0.000 1.318 207 Y CB 1.581 40.216 38.460 0.292 0.000 1.234 207 Y HN 0.682 nan 8.280 nan 0.000 0.522 208 A N 2.024 125.081 122.820 0.394 0.000 2.469 208 A HA 0.716 5.035 4.320 -0.001 0.000 0.299 208 A C -1.482 176.307 177.584 0.341 0.000 1.098 208 A CA -0.813 51.409 52.037 0.310 0.000 0.737 208 A CB 1.074 20.193 19.000 0.200 0.000 1.312 208 A HN 0.452 nan 8.150 nan 0.000 0.414 209 V N 3.155 123.171 119.914 0.171 0.000 2.338 209 V HA 0.151 4.270 4.120 -0.001 0.000 0.255 209 V C 0.850 176.939 176.094 -0.009 0.000 1.082 209 V CA 0.069 62.405 62.300 0.061 0.000 0.951 209 V CB -0.500 31.329 31.823 0.010 0.000 1.102 209 V HN 0.998 nan 8.190 nan 0.000 0.489 210 H N 3.088 122.121 119.070 -0.062 0.000 2.544 210 H HA 0.235 4.791 4.556 -0.001 0.000 0.269 210 H C 1.108 176.385 175.328 -0.086 0.000 0.970 210 H CA 0.702 56.712 56.048 -0.063 0.000 1.219 210 H CB 1.261 30.973 29.762 -0.082 0.000 1.421 210 H HN 0.680 nan 8.280 nan 0.000 0.555 211 G N 0.368 109.136 108.800 -0.052 0.000 2.612 211 G HA2 0.442 4.402 3.960 -0.001 0.000 0.298 211 G HA3 0.442 4.402 3.960 -0.001 0.000 0.298 211 G C -1.359 173.569 174.900 0.046 0.000 1.336 211 G CA -0.374 44.706 45.100 -0.035 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.315 121.311 119.914 0.138 0.000 2.357 212 V HA 0.340 4.460 4.120 -0.001 0.000 0.284 212 V C 0.447 176.641 176.094 0.166 0.000 1.018 212 V CA -0.651 61.712 62.300 0.106 0.000 0.841 212 V CB 1.245 33.065 31.823 -0.004 0.000 0.991 212 V HN 0.813 nan 8.190 nan 0.000 0.437 213 T N 3.530 118.188 114.554 0.174 0.000 2.871 213 T HA 0.096 4.446 4.350 -0.001 0.000 0.296 213 T C 0.995 175.618 174.700 -0.128 0.000 0.998 213 T CA 0.794 62.829 62.100 -0.108 0.000 1.162 213 T CB 1.049 69.878 68.868 -0.064 0.000 0.947 213 T HN 0.827 nan 8.240 nan 0.000 0.536 214 S N 2.142 117.697 115.700 -0.242 0.000 3.186 214 S HA 0.448 4.918 4.470 -0.001 0.000 0.253 214 S C -0.267 174.424 174.600 0.151 0.000 1.071 214 S CA -0.449 57.780 58.200 0.048 0.000 0.796 214 S CB 0.261 63.499 63.200 0.064 0.000 0.818 214 S HN 0.683 nan 8.310 nan 0.000 0.498 215 F N 0.368 120.189 119.950 -0.216 0.000 2.711 215 F HA 0.755 5.281 4.527 -0.001 0.000 0.313 215 F C -0.186 175.525 175.800 -0.148 0.000 1.141 215 F CA -0.553 57.344 58.000 -0.170 0.000 0.941 215 F CB 1.177 40.056 39.000 -0.202 0.000 1.349 215 F HN 0.041 nan 8.300 nan 0.000 0.464 216 V N -0.477 119.596 119.914 0.264 0.000 5.598 216 V HA 0.577 4.696 4.120 -0.001 0.000 0.109 216 V C 0.861 177.290 176.094 0.559 0.000 0.868 216 V CA -0.342 62.163 62.300 0.342 0.000 1.370 216 V CB 0.411 32.346 31.823 0.186 0.000 2.450 216 V HN 0.821 nan 8.190 nan 0.000 0.366 217 R N -0.535 120.054 120.500 0.147 0.000 2.307 217 R HA 0.504 4.844 4.340 -0.001 0.000 0.200 217 R C 2.007 178.336 176.300 0.049 0.000 0.893 217 R CA 0.168 56.318 56.100 0.083 0.000 1.042 217 R CB 0.281 30.615 30.300 0.056 0.000 1.059 217 R HN 0.471 nan 8.270 nan 0.000 0.530 218 L N 0.005 121.245 121.223 0.029 0.000 2.313 218 L HA 0.125 4.464 4.340 -0.001 0.000 0.214 218 L C 0.787 177.665 176.870 0.015 0.000 1.119 218 L CA 0.556 55.400 54.840 0.005 0.000 0.809 218 L CB 0.228 42.270 42.059 -0.029 0.000 0.933 218 L HN 0.296 nan 8.230 nan 0.000 0.449 219 G N -2.912 105.909 108.800 0.035 0.000 2.321 219 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.298 219 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.298 219 G C -0.712 174.223 174.900 0.060 0.000 1.385 219 G CA -0.556 44.568 45.100 0.040 0.000 0.856 219 G HN -0.190 nan 8.290 nan 0.000 0.584 220 c N 0.352 118.987 118.600 0.058 0.000 2.460 220 c HA 0.546 5.116 4.570 -0.001 0.000 0.322 220 c C 0.551 174.676 174.090 0.058 0.000 1.333 220 c CA 0.239 56.608 56.329 0.068 0.000 1.631 220 c CB -2.435 40.112 42.510 0.062 0.000 1.672 220 c HN 1.005 nan 8.230 nan 0.000 0.596 221 V N -0.532 119.380 119.914 -0.002 0.000 2.323 221 V HA -0.025 4.095 4.120 -0.001 0.000 0.272 221 V C -0.024 176.028 176.094 -0.070 0.000 1.806 221 V CA -0.586 61.687 62.300 -0.044 0.000 0.734 221 V CB -0.507 31.275 31.823 -0.068 0.000 1.276 221 V HN 0.318 nan 8.190 nan 0.000 0.470 222 T N 6.095 120.600 114.554 -0.082 0.000 2.908 222 T HA 0.321 4.671 4.350 -0.001 0.000 0.301 222 T C 1.005 175.587 174.700 -0.196 0.000 1.019 222 T CA 0.954 62.991 62.100 -0.104 0.000 1.152 222 T CB 0.095 68.906 68.868 -0.095 0.000 0.966 222 T HN 0.862 nan 8.240 nan 0.000 0.540 223 R N 0.297 120.665 120.500 -0.219 0.000 3.936 223 R HA -0.123 4.217 4.340 -0.001 0.000 0.366 223 R C -0.469 175.610 176.300 -0.367 0.000 1.158 223 R CA 0.718 56.547 56.100 -0.451 0.000 0.969 223 R CB -0.781 29.060 30.300 -0.765 0.000 1.504 223 R HN 0.401 nan 8.270 nan 0.000 0.538 224 K N 0.564 120.830 120.400 -0.224 0.000 2.679 224 K HA 0.279 4.599 4.320 -0.001 0.000 0.188 224 K C -2.440 174.265 176.600 0.174 0.000 1.055 224 K CA -1.725 54.383 56.287 -0.299 0.000 1.006 224 K CB 1.549 33.760 32.500 -0.482 0.000 1.317 224 K HN 0.017 nan 8.250 nan 0.000 0.584 225 P HA 0.007 nan 4.420 nan 0.000 0.270 225 P C -0.112 177.382 177.300 0.325 0.000 1.223 225 P CA -0.044 63.245 63.100 0.316 0.000 0.785 225 P CB 0.401 32.280 31.700 0.298 0.000 0.923 226 T N 0.598 115.230 114.554 0.132 0.000 2.930 226 T HA 0.212 4.562 4.350 -0.001 0.000 0.306 226 T C 0.273 174.751 174.700 -0.370 0.000 1.045 226 T CA -0.034 61.989 62.100 -0.128 0.000 1.134 226 T CB 0.055 68.815 68.868 -0.181 0.000 0.961 226 T HN 0.101 nan 8.240 nan 0.000 0.545 227 V N 3.751 123.165 119.914 -0.832 0.000 2.513 227 V HA 0.613 4.733 4.120 -0.001 0.000 0.299 227 V C -0.750 174.765 176.094 -0.964 0.000 1.035 227 V CA -0.828 60.909 62.300 -0.939 0.000 0.889 227 V CB 1.198 31.965 31.823 -1.760 0.000 0.988 227 V HN 0.728 nan 8.190 nan 0.000 0.440 228 F N 0.429 120.183 119.950 -0.328 0.000 2.551 228 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 228 F C 0.754 176.477 175.800 -0.128 0.000 1.089 228 F CA -0.810 57.078 58.000 -0.186 0.000 0.915 228 F CB 1.693 40.618 39.000 -0.125 0.000 1.186 228 F HN 0.331 nan 8.300 nan 0.000 0.456 229 T N 2.009 116.605 114.554 0.069 0.000 2.902 229 T HA 0.057 4.407 4.350 -0.001 0.000 0.301 229 T C 0.302 175.063 174.700 0.102 0.000 1.012 229 T CA -0.192 61.932 62.100 0.039 0.000 1.151 229 T CB 0.090 68.898 68.868 -0.099 0.000 0.946 229 T HN 0.504 nan 8.240 nan 0.000 0.542 230 R N 3.787 124.377 120.500 0.150 0.000 2.248 230 R HA 0.213 4.553 4.340 -0.001 0.000 0.337 230 R C 1.002 177.421 176.300 0.197 0.000 1.085 230 R CA -0.320 55.862 56.100 0.137 0.000 0.934 230 R CB -0.089 30.266 30.300 0.092 0.000 1.034 230 R HN 0.521 nan 8.270 nan 0.000 0.465 231 V N 3.097 123.085 119.914 0.124 0.000 2.380 231 V HA -0.305 3.815 4.120 -0.001 0.000 0.251 231 V C 2.140 178.310 176.094 0.128 0.000 1.063 231 V CA 2.397 64.773 62.300 0.127 0.000 1.055 231 V CB -0.475 31.361 31.823 0.021 0.000 0.657 231 V HN 0.943 nan 8.190 nan 0.000 0.455 232 S N 0.438 116.160 115.700 0.035 0.000 2.555 232 S HA 0.068 4.538 4.470 -0.001 0.000 0.230 232 S C 1.771 176.365 174.600 -0.010 0.000 0.978 232 S CA 0.887 59.084 58.200 -0.006 0.000 0.934 232 S CB -0.183 62.993 63.200 -0.039 0.000 0.766 232 S HN 0.573 nan 8.310 nan 0.000 0.533 233 A N -0.104 122.703 122.820 -0.021 0.000 2.169 233 A HA 0.343 4.663 4.320 -0.001 0.000 0.212 233 A C 1.084 178.438 177.584 -0.383 0.000 1.153 233 A CA 0.240 52.136 52.037 -0.236 0.000 0.756 233 A CB -0.422 18.350 19.000 -0.380 0.000 0.813 233 A HN 0.636 nan 8.150 nan 0.000 0.471 234 Y N -1.005 119.332 120.300 0.063 0.000 2.612 234 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 234 Y C 1.542 177.564 175.900 0.204 0.000 1.175 234 Y CA -0.827 57.371 58.100 0.164 0.000 1.205 234 Y CB 0.370 38.930 38.460 0.168 0.000 1.201 234 Y HN 0.134 nan 8.280 nan 0.000 0.532 235 I N -0.687 119.992 120.570 0.181 0.000 2.208 235 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 235 I C 2.039 178.214 176.117 0.098 0.000 1.097 235 I CA 1.347 62.717 61.300 0.117 0.000 1.363 235 I CB -1.189 36.838 38.000 0.044 0.000 1.051 235 I HN 0.126 nan 8.210 nan 0.000 0.413 236 S N -0.173 115.587 115.700 0.100 0.000 2.383 236 S HA -0.215 4.255 4.470 -0.001 0.000 0.227 236 S C 1.673 176.338 174.600 0.109 0.000 1.026 236 S CA 1.091 59.334 58.200 0.072 0.000 0.981 236 S CB -0.483 62.754 63.200 0.061 0.000 0.818 236 S HN 0.603 nan 8.310 nan 0.000 0.472 237 W N 2.496 123.827 121.300 0.051 0.000 2.335 237 W HA -0.118 4.542 4.660 -0.001 0.000 0.311 237 W C 1.664 178.187 176.519 0.007 0.000 1.213 237 W CA 1.176 58.564 57.345 0.071 0.000 1.274 237 W CB -0.540 29.073 29.460 0.255 0.000 1.148 237 W HN 0.189 nan 8.180 nan 0.000 0.498 238 I N 0.988 121.591 120.570 0.055 0.000 2.163 238 I HA -0.399 3.770 4.170 -0.001 0.000 0.243 238 I C 2.178 178.059 176.117 -0.394 0.000 1.085 238 I CA 1.713 62.849 61.300 -0.273 0.000 1.347 238 I CB -0.876 37.118 38.000 -0.010 0.000 1.044 238 I HN 0.046 nan 8.210 nan 0.000 0.408 239 N N 0.988 119.556 118.700 -0.221 0.000 2.166 239 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 239 N C 1.585 176.936 175.510 -0.265 0.000 1.019 239 N CA 1.149 54.066 53.050 -0.221 0.000 0.856 239 N CB -0.575 37.842 38.487 -0.116 0.000 0.993 239 N HN 0.343 nan 8.380 nan 0.000 0.426 240 N N 0.441 118.982 118.700 -0.265 0.000 2.120 240 N HA -0.069 4.671 4.740 -0.001 0.000 0.188 240 N C 1.836 177.133 175.510 -0.354 0.000 1.024 240 N CA 0.534 53.433 53.050 -0.251 0.000 0.852 240 N CB -0.434 37.937 38.487 -0.193 0.000 1.003 240 N HN 0.037 nan 8.380 nan 0.000 0.424 241 V N 1.470 121.031 119.914 -0.588 0.000 2.307 241 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 241 V C 2.258 178.014 176.094 -0.564 0.000 1.045 241 V CA 1.159 63.086 62.300 -0.621 0.000 1.024 241 V CB -0.356 30.887 31.823 -0.966 0.000 0.651 241 V HN 0.212 nan 8.190 nan 0.000 0.449 242 I N 0.359 120.502 120.570 -0.712 0.000 2.226 242 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 242 I C 2.656 178.616 176.117 -0.262 0.000 1.100 242 I CA 1.392 62.248 61.300 -0.740 0.000 1.374 242 I CB -0.536 36.979 38.000 -0.808 0.000 1.057 242 I HN 0.287 nan 8.210 nan 0.000 0.413 243 A N 0.292 122.980 122.820 -0.221 0.000 1.908 243 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 243 A C 2.314 179.859 177.584 -0.064 0.000 1.181 243 A CA 2.183 54.154 52.037 -0.110 0.000 0.627 243 A CB -0.719 18.216 19.000 -0.108 0.000 0.818 243 A HN 0.499 nan 8.150 nan 0.000 0.445 244 S N -1.054 114.592 115.700 -0.090 0.000 2.634 244 S HA 0.195 4.664 4.470 -0.001 0.000 0.221 244 S C 0.326 174.930 174.600 0.007 0.000 0.952 244 S CA -0.437 57.734 58.200 -0.048 0.000 0.930 244 S CB -0.369 62.786 63.200 -0.076 0.000 0.780 244 S HN 0.486 nan 8.310 nan 0.000 0.498 245 N N 0.000 118.740 118.700 0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.710 38.487 0.372 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667