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 2prd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANLKSLPVGD KAPEVVHMVI EVPRGSGNKY EYDPDLGAIK LDRVLPGAQF DATA SEQUENCE YPGDYGFIPS TLAEDGDPLD GLVLSTYPLL PGVVVEVRVV GLLLMEDEKG DATA SEQUENCE GDAKVIGVVA EDQRLDHIQD IGDVPEGVKQ EIQHFFETYK ALEAKKGKWV DATA SEQUENCE KVTGWRDRKA ALEEVRACIA RYKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.114 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 N N 0.434 119.191 118.700 0.094 0.000 2.969 2 N HA 0.327 5.069 4.740 0.002 0.000 0.230 2 N C 0.104 175.623 175.510 0.015 0.000 1.397 2 N CA -0.091 53.051 53.050 0.153 0.000 0.762 2 N CB 0.650 39.232 38.487 0.159 0.000 1.495 2 N HN 0.397 nan 8.380 nan 0.000 0.583 3 L N 1.422 122.513 121.223 -0.220 0.000 2.187 3 L HA -0.100 4.242 4.340 0.002 0.000 0.213 3 L C 1.874 178.749 176.870 0.008 0.000 1.100 3 L CA 1.083 55.744 54.840 -0.298 0.000 0.765 3 L CB -0.091 41.553 42.059 -0.691 0.000 0.904 3 L HN 0.292 nan 8.230 nan 0.000 0.437 4 K N 0.006 120.465 120.400 0.099 0.000 2.442 4 K HA -0.064 4.258 4.320 0.002 0.000 0.198 4 K C 1.704 178.360 176.600 0.093 0.000 1.042 4 K CA 1.324 57.700 56.287 0.149 0.000 0.958 4 K CB 0.000 32.503 32.500 0.005 0.000 0.766 4 K HN 0.384 nan 8.250 nan 0.000 0.474 5 S N -0.246 115.501 115.700 0.078 0.000 2.650 5 S HA 0.222 4.694 4.470 0.002 0.000 0.240 5 S C 0.492 175.108 174.600 0.026 0.000 1.007 5 S CA -0.633 57.607 58.200 0.068 0.000 0.984 5 S CB 0.023 63.315 63.200 0.153 0.000 0.910 5 S HN 0.023 nan 8.310 nan 0.000 0.509 6 L N 2.029 123.250 121.223 -0.002 0.000 2.482 6 L HA 0.297 4.638 4.340 0.002 0.000 0.273 6 L C -2.281 174.593 176.870 0.006 0.000 1.228 6 L CA -1.733 53.095 54.840 -0.020 0.000 0.827 6 L CB -0.018 41.990 42.059 -0.086 0.000 1.099 6 L HN 0.069 nan 8.230 nan 0.000 0.494 7 P HA -0.041 nan 4.420 nan 0.000 0.271 7 P C 0.436 177.825 177.300 0.148 0.000 1.218 7 P CA -0.072 63.076 63.100 0.081 0.000 0.780 7 P CB 0.851 32.612 31.700 0.102 0.000 0.901 8 V N 1.992 121.916 119.914 0.016 0.000 3.041 8 V HA 0.201 4.322 4.120 0.002 0.000 0.260 8 V C 0.666 176.634 176.094 -0.210 0.000 1.105 8 V CA 1.835 64.112 62.300 -0.038 0.000 1.125 8 V CB -1.243 30.537 31.823 -0.071 0.000 0.730 8 V HN 0.972 nan 8.190 nan 0.000 0.479 9 G N -0.370 108.269 108.800 -0.269 0.000 2.640 9 G HA2 -0.132 3.830 3.960 0.002 0.000 0.686 9 G HA3 -0.132 3.830 3.960 0.002 0.000 0.686 9 G C -0.292 174.473 174.900 -0.226 0.000 1.229 9 G CA -0.041 44.771 45.100 -0.481 0.000 0.796 9 G HN 0.156 nan 8.290 nan 0.000 0.654 10 D N 0.267 120.560 120.400 -0.179 0.000 2.264 10 D HA -0.037 4.605 4.640 0.002 0.000 0.208 10 D C 1.985 178.235 176.300 -0.084 0.000 0.966 10 D CA 1.073 55.015 54.000 -0.097 0.000 0.864 10 D CB 0.213 40.973 40.800 -0.067 0.000 0.933 10 D HN 0.564 nan 8.370 nan 0.000 0.499 11 K N 0.358 120.695 120.400 -0.106 0.000 2.397 11 K HA 0.297 4.619 4.320 0.002 0.000 0.202 11 K C 0.406 176.962 176.600 -0.074 0.000 1.022 11 K CA -0.302 55.938 56.287 -0.077 0.000 1.141 11 K CB 1.196 33.651 32.500 -0.075 0.000 0.857 11 K HN -0.066 nan 8.250 nan 0.000 0.514 12 A N 2.680 125.448 122.820 -0.087 0.000 2.407 12 A HA 0.169 4.490 4.320 0.002 0.000 0.248 12 A C -1.370 176.188 177.584 -0.044 0.000 1.082 12 A CA -0.996 50.999 52.037 -0.071 0.000 0.785 12 A CB 0.071 19.024 19.000 -0.079 0.000 1.020 12 A HN 0.058 nan 8.150 nan 0.000 0.489 13 P HA 0.045 nan 4.420 nan 0.000 0.251 13 P C 0.342 177.624 177.300 -0.030 0.000 1.223 13 P CA 0.505 63.587 63.100 -0.031 0.000 0.796 13 P CB 0.463 32.153 31.700 -0.016 0.000 1.068 14 E N 0.106 120.287 120.200 -0.031 0.000 2.077 14 E HA -0.033 4.319 4.350 0.002 0.000 0.193 14 E C 0.602 177.182 176.600 -0.034 0.000 0.989 14 E CA 0.943 57.327 56.400 -0.027 0.000 0.800 14 E CB -0.309 29.376 29.700 -0.024 0.000 0.746 14 E HN 0.111 nan 8.360 nan 0.000 0.452 15 V N 1.235 121.119 119.914 -0.049 0.000 2.525 15 V HA 0.374 4.495 4.120 0.002 0.000 0.299 15 V C -0.449 175.590 176.094 -0.093 0.000 1.034 15 V CA -0.888 61.377 62.300 -0.060 0.000 0.863 15 V CB 1.677 33.466 31.823 -0.057 0.000 0.999 15 V HN 0.040 nan 8.190 nan 0.000 0.423 16 V N 1.128 120.991 119.914 -0.084 0.000 3.046 16 V HA 0.649 4.771 4.120 0.002 0.000 0.316 16 V C -0.355 175.694 176.094 -0.074 0.000 1.104 16 V CA -0.925 61.310 62.300 -0.109 0.000 1.006 16 V CB 1.808 33.591 31.823 -0.067 0.000 1.058 16 V HN 0.839 nan 8.190 nan 0.000 0.440 17 H N 1.872 120.892 119.070 -0.083 0.000 2.582 17 H HA 0.658 5.216 4.556 0.003 0.000 0.345 17 H C -0.303 174.933 175.328 -0.153 0.000 1.104 17 H CA -0.234 55.747 56.048 -0.112 0.000 1.390 17 H CB 1.321 31.013 29.762 -0.116 0.000 1.461 17 H HN 0.585 nan 8.280 nan 0.000 0.551 18 M N 2.670 122.234 119.600 -0.061 0.000 2.386 18 M HA 0.243 4.724 4.480 0.002 0.000 0.293 18 M C -1.334 174.757 176.300 -0.348 0.000 1.120 18 M CA -0.938 54.233 55.300 -0.215 0.000 0.909 18 M CB 2.694 35.196 32.600 -0.164 0.000 1.661 18 M HN 0.267 nan 8.290 nan 0.000 0.452 19 V N 4.852 124.385 119.914 -0.636 0.000 2.383 19 V HA 0.323 4.445 4.120 0.002 0.000 0.275 19 V C 0.012 175.810 176.094 -0.494 0.000 1.036 19 V CA -0.723 61.172 62.300 -0.676 0.000 0.889 19 V CB 1.044 32.188 31.823 -1.131 0.000 0.985 19 V HN 0.562 nan 8.190 nan 0.000 0.459 20 I N 4.664 125.073 120.570 -0.269 0.000 2.441 20 I HA 0.259 4.430 4.170 0.002 0.000 0.287 20 I C 1.147 177.222 176.117 -0.068 0.000 1.049 20 I CA 0.331 61.545 61.300 -0.143 0.000 1.381 20 I CB 0.879 38.830 38.000 -0.081 0.000 1.409 20 I HN 0.748 nan 8.210 nan 0.000 0.523 21 E N 3.771 123.980 120.200 0.015 0.000 2.228 21 E HA 0.163 4.514 4.350 0.002 0.000 0.197 21 E C -0.492 176.212 176.600 0.174 0.000 0.909 21 E CA 0.413 56.895 56.400 0.137 0.000 0.911 21 E CB 0.732 30.577 29.700 0.242 0.000 0.887 21 E HN 0.375 nan 8.360 nan 0.000 0.481 22 V N 3.579 123.556 119.914 0.105 0.000 2.407 22 V HA 0.299 4.420 4.120 0.002 0.000 0.291 22 V C -2.539 173.569 176.094 0.023 0.000 1.018 22 V CA -2.198 60.117 62.300 0.026 0.000 0.842 22 V CB 1.290 32.888 31.823 -0.376 0.000 0.996 22 V HN 0.007 nan 8.190 nan 0.000 0.426 23 P HA 0.153 nan 4.420 nan 0.000 0.269 23 P C -0.211 177.137 177.300 0.080 0.000 1.215 23 P CA -0.410 62.731 63.100 0.069 0.000 0.780 23 P CB 0.535 32.282 31.700 0.078 0.000 0.898 24 R N 2.014 122.561 120.500 0.079 0.000 2.570 24 R HA 0.301 4.643 4.340 0.002 0.000 0.277 24 R C 1.086 177.412 176.300 0.044 0.000 1.039 24 R CA 1.161 57.318 56.100 0.094 0.000 1.065 24 R CB -0.886 29.455 30.300 0.069 0.000 0.964 24 R HN 0.794 nan 8.270 nan 0.000 0.428 25 G N 1.884 110.719 108.800 0.059 0.000 2.176 25 G HA2 -0.292 3.670 3.960 0.002 0.000 0.253 25 G HA3 -0.292 3.670 3.960 0.002 0.000 0.253 25 G C -0.052 174.826 174.900 -0.037 0.000 0.979 25 G CA 0.292 45.241 45.100 -0.252 0.000 0.641 25 G HN 0.762 nan 8.290 nan 0.000 0.530 26 S N -0.397 115.387 115.700 0.140 0.000 2.565 26 S HA 0.644 5.116 4.470 0.002 0.000 0.290 26 S C 1.299 176.055 174.600 0.261 0.000 1.150 26 S CA 0.747 59.042 58.200 0.159 0.000 1.058 26 S CB 1.491 64.765 63.200 0.124 0.000 1.032 26 S HN 1.271 nan 8.310 nan 0.000 0.510 27 G N 2.717 111.632 108.800 0.192 0.000 3.159 27 G HA2 0.130 4.091 3.960 0.002 0.000 0.232 27 G HA3 0.130 4.091 3.960 0.002 0.000 0.232 27 G C -0.035 174.918 174.900 0.088 0.000 1.116 27 G CA -0.322 44.894 45.100 0.194 0.000 0.767 27 G HN 0.607 nan 8.290 nan 0.000 0.547 28 N N 1.778 120.463 118.700 -0.025 0.000 2.469 28 N HA 0.188 4.929 4.740 0.002 0.000 0.239 28 N C -0.447 174.819 175.510 -0.406 0.000 1.053 28 N CA -0.136 52.746 53.050 -0.280 0.000 0.937 28 N CB 1.382 39.601 38.487 -0.447 0.000 1.163 28 N HN -0.089 nan 8.380 nan 0.000 0.509 29 K N 3.695 123.961 120.400 -0.224 0.000 2.171 29 K HA 0.115 4.436 4.320 0.002 0.000 0.274 29 K C -0.743 175.769 176.600 -0.146 0.000 1.110 29 K CA -0.223 55.998 56.287 -0.111 0.000 0.952 29 K CB -0.291 32.257 32.500 0.079 0.000 1.309 29 K HN 0.348 nan 8.250 nan 0.000 0.414 30 Y N 1.123 121.457 120.300 0.056 0.000 2.316 30 Y HA 0.298 4.849 4.550 0.002 0.000 0.324 30 Y C 0.677 176.644 175.900 0.112 0.000 1.267 30 Y CA -0.296 57.848 58.100 0.073 0.000 1.311 30 Y CB 1.059 39.559 38.460 0.066 0.000 1.267 30 Y HN 0.423 nan 8.280 nan 0.000 0.516 31 E N 0.067 120.459 120.200 0.320 0.000 2.372 31 E HA 0.153 4.504 4.350 0.002 0.000 0.279 31 E C -2.041 174.711 176.600 0.253 0.000 0.946 31 E CA -1.074 55.487 56.400 0.268 0.000 0.769 31 E CB 2.313 32.121 29.700 0.181 0.000 1.230 31 E HN 0.529 nan 8.360 nan 0.000 0.442 32 Y N 2.287 122.695 120.300 0.180 0.000 2.336 32 Y HA 0.169 4.720 4.550 0.002 0.000 0.335 32 Y C -0.527 175.415 175.900 0.069 0.000 1.046 32 Y CA -0.147 58.040 58.100 0.145 0.000 1.198 32 Y CB 0.818 39.436 38.460 0.263 0.000 1.182 32 Y HN 0.326 nan 8.280 nan 0.000 0.502 33 D N 9.345 129.342 120.400 -0.672 0.000 2.473 33 D HA 0.205 4.847 4.640 0.002 0.000 0.226 33 D C -1.885 173.959 176.300 -0.761 0.000 1.089 33 D CA -2.203 51.485 54.000 -0.520 0.000 0.883 33 D CB 1.693 42.331 40.800 -0.269 0.000 1.029 33 D HN 0.402 nan 8.370 nan 0.000 0.517 34 P HA -0.147 nan 4.420 nan 0.000 0.216 34 P C 0.752 177.974 177.300 -0.130 0.000 1.150 34 P CA 0.868 63.840 63.100 -0.212 0.000 0.837 34 P CB 0.724 32.438 31.700 0.023 0.000 0.786 35 D N -0.126 120.200 120.400 -0.123 0.000 2.117 35 D HA -0.078 4.563 4.640 0.002 0.000 0.197 35 D C 2.124 178.377 176.300 -0.079 0.000 0.987 35 D CA 1.017 54.972 54.000 -0.075 0.000 0.829 35 D CB -0.574 40.189 40.800 -0.062 0.000 0.961 35 D HN 0.244 nan 8.370 nan 0.000 0.460 36 L N -0.831 120.319 121.223 -0.122 0.000 2.375 36 L HA 0.172 4.514 4.340 0.002 0.000 0.215 36 L C 1.290 178.102 176.870 -0.098 0.000 1.108 36 L CA 0.427 55.209 54.840 -0.096 0.000 0.830 36 L CB -0.103 41.896 42.059 -0.099 0.000 0.959 36 L HN 0.105 nan 8.230 nan 0.000 0.457 37 G N 0.905 109.600 108.800 -0.175 0.000 2.246 37 G HA2 -0.120 3.842 3.960 0.002 0.000 0.273 37 G HA3 -0.120 3.842 3.960 0.002 0.000 0.273 37 G C 0.046 174.924 174.900 -0.037 0.000 1.055 37 G CA 0.326 45.375 45.100 -0.087 0.000 0.851 37 G HN 0.616 nan 8.290 nan 0.000 0.500 38 A N -1.369 121.335 122.820 -0.194 0.000 2.602 38 A HA 0.831 5.153 4.320 0.002 0.000 0.290 38 A C -0.601 176.958 177.584 -0.042 0.000 1.114 38 A CA -0.709 51.315 52.037 -0.022 0.000 0.683 38 A CB 0.998 19.987 19.000 -0.020 0.000 1.281 38 A HN 0.853 nan 8.150 nan 0.000 0.416 39 I N 1.329 121.935 120.570 0.062 0.000 2.371 39 I HA 0.351 4.523 4.170 0.002 0.000 0.290 39 I C 0.432 176.583 176.117 0.056 0.000 1.028 39 I CA 0.448 61.795 61.300 0.077 0.000 1.345 39 I CB 1.072 39.083 38.000 0.018 0.000 1.407 39 I HN 0.625 nan 8.210 nan 0.000 0.501 40 K N 5.786 126.249 120.400 0.105 0.000 2.281 40 K HA 0.601 4.923 4.320 0.002 0.000 0.242 40 K C -1.320 175.428 176.600 0.246 0.000 0.971 40 K CA -0.968 55.394 56.287 0.125 0.000 0.834 40 K CB 1.571 34.102 32.500 0.053 0.000 1.181 40 K HN 0.442 nan 8.250 nan 0.000 0.435 41 L N 3.031 124.383 121.223 0.215 0.000 2.260 41 L HA 0.202 4.543 4.340 0.002 0.000 0.289 41 L C 0.382 177.295 176.870 0.072 0.000 1.057 41 L CA 0.310 55.247 54.840 0.161 0.000 0.811 41 L CB 1.157 43.273 42.059 0.096 0.000 1.184 41 L HN 0.870 nan 8.230 nan 0.000 0.429 42 D N 3.818 124.252 120.400 0.057 0.000 2.137 42 D HA 0.013 4.654 4.640 0.002 0.000 0.202 42 D C 0.301 176.610 176.300 0.015 0.000 0.970 42 D CA 1.141 55.167 54.000 0.043 0.000 0.837 42 D CB 0.364 41.204 40.800 0.067 0.000 0.981 42 D HN 0.666 nan 8.370 nan 0.000 0.475 43 R N -2.303 118.192 120.500 -0.008 0.000 2.829 43 R HA 0.322 4.663 4.340 0.002 0.000 0.283 43 R C -2.052 174.230 176.300 -0.030 0.000 1.013 43 R CA -0.906 55.186 56.100 -0.014 0.000 0.848 43 R CB 0.549 30.847 30.300 -0.003 0.000 1.291 43 R HN -0.168 nan 8.270 nan 0.000 0.496 44 V N 2.526 122.428 119.914 -0.019 0.000 2.394 44 V HA 0.326 4.447 4.120 0.002 0.000 0.282 44 V C 0.697 176.803 176.094 0.021 0.000 1.031 44 V CA -0.907 61.389 62.300 -0.008 0.000 0.881 44 V CB 1.286 33.105 31.823 -0.008 0.000 0.982 44 V HN 0.496 nan 8.190 nan 0.000 0.451 45 L N 7.807 129.066 121.223 0.061 0.000 2.540 45 L HA 0.105 4.447 4.340 0.002 0.000 0.276 45 L C -0.664 176.221 176.870 0.025 0.000 1.212 45 L CA -0.817 54.060 54.840 0.062 0.000 0.893 45 L CB 0.469 42.608 42.059 0.133 0.000 1.138 45 L HN 0.533 nan 8.230 nan 0.000 0.491 46 P HA 0.001 nan 4.420 nan 0.000 0.229 46 P C 0.588 177.881 177.300 -0.011 0.000 1.160 46 P CA 0.490 63.581 63.100 -0.016 0.000 0.777 46 P CB 0.355 32.032 31.700 -0.038 0.000 0.814 47 G N -0.190 108.602 108.800 -0.013 0.000 2.491 47 G HA2 0.488 4.450 3.960 0.002 0.000 0.327 47 G HA3 0.488 4.450 3.960 0.002 0.000 0.327 47 G C -0.509 174.402 174.900 0.018 0.000 1.189 47 G CA -0.427 44.666 45.100 -0.011 0.000 0.956 47 G HN 0.115 nan 8.290 nan 0.000 0.491 48 A N 0.433 123.266 122.820 0.021 0.000 3.037 48 A HA 0.513 4.835 4.320 0.002 0.000 0.272 48 A C 0.481 178.092 177.584 0.046 0.000 1.723 48 A CA -0.032 52.036 52.037 0.051 0.000 1.413 48 A CB -0.596 18.433 19.000 0.049 0.000 1.112 48 A HN 0.579 nan 8.150 nan 0.000 0.606 49 Q N -0.106 119.726 119.800 0.052 0.000 2.528 49 Q HA 0.805 5.147 4.340 0.002 0.000 0.289 49 Q C -1.130 174.946 176.000 0.126 0.000 1.091 49 Q CA -0.796 54.998 55.803 -0.015 0.000 0.797 49 Q CB 2.443 31.179 28.738 -0.002 0.000 1.466 49 Q HN 0.720 nan 8.270 nan 0.000 0.436 50 F N -2.431 117.576 119.950 0.094 0.000 2.631 50 F HA 0.505 5.034 4.527 0.003 0.000 0.308 50 F C -1.495 174.158 175.800 -0.246 0.000 1.097 50 F CA -1.414 56.607 58.000 0.035 0.000 0.952 50 F CB 0.447 39.467 39.000 0.032 0.000 1.307 50 F HN 0.390 nan 8.300 nan 0.000 0.450 51 Y N 3.334 123.574 120.300 -0.100 0.000 2.620 51 Y HA 0.204 4.756 4.550 0.002 0.000 0.330 51 Y C -1.293 174.427 175.900 -0.300 0.000 1.186 51 Y CA -1.079 56.672 58.100 -0.582 0.000 1.467 51 Y CB 0.574 38.875 38.460 -0.265 0.000 1.262 51 Y HN 0.429 nan 8.280 nan 0.000 0.550 52 P HA 0.051 nan 4.420 nan 0.000 0.237 52 P C 0.286 177.593 177.300 0.012 0.000 1.178 52 P CA 0.963 63.967 63.100 -0.161 0.000 0.766 52 P CB 0.669 32.185 31.700 -0.307 0.000 0.876 53 G N -0.445 108.384 108.800 0.048 0.000 2.608 53 G HA2 0.276 4.237 3.960 0.002 0.000 0.291 53 G HA3 0.276 4.237 3.960 0.002 0.000 0.291 53 G C -2.069 172.919 174.900 0.147 0.000 1.425 53 G CA -0.690 44.472 45.100 0.104 0.000 0.787 53 G HN -0.160 nan 8.290 nan 0.000 0.484 54 D N -0.151 120.321 120.400 0.119 0.000 2.383 54 D HA 0.394 5.035 4.640 0.002 0.000 0.252 54 D C -0.846 175.548 176.300 0.157 0.000 1.166 54 D CA 0.459 54.524 54.000 0.108 0.000 0.879 54 D CB 1.189 42.022 40.800 0.054 0.000 1.164 54 D HN 0.337 nan 8.370 nan 0.000 0.462 55 Y N 1.699 121.991 120.300 -0.014 0.000 2.360 55 Y HA 0.616 5.167 4.550 0.002 0.000 0.337 55 Y C 0.409 176.312 175.900 0.005 0.000 1.039 55 Y CA -0.172 57.936 58.100 0.014 0.000 1.109 55 Y CB 1.344 39.773 38.460 -0.051 0.000 1.201 55 Y HN 0.473 nan 8.280 nan 0.000 0.458 56 G N 3.843 112.316 108.800 -0.546 0.000 2.570 56 G HA2 0.442 4.404 3.960 0.002 0.000 0.310 56 G HA3 0.442 4.404 3.960 0.002 0.000 0.310 56 G C -1.971 172.721 174.900 -0.347 0.000 1.266 56 G CA -0.545 44.340 45.100 -0.357 0.000 0.825 56 G HN 0.755 nan 8.290 nan 0.000 0.483 57 F N -1.101 118.713 119.950 -0.227 0.000 2.620 57 F HA 0.833 5.362 4.527 0.002 0.000 0.320 57 F C -0.696 175.031 175.800 -0.122 0.000 1.069 57 F CA -1.835 56.062 58.000 -0.172 0.000 0.953 57 F CB 1.318 40.254 39.000 -0.107 0.000 1.322 57 F HN 0.385 nan 8.300 nan 0.000 0.479 58 I N 4.155 124.801 120.570 0.127 0.000 2.312 58 I HA 0.278 4.450 4.170 0.002 0.000 0.291 58 I C -2.156 174.052 176.117 0.151 0.000 1.031 58 I CA -2.007 59.312 61.300 0.033 0.000 1.293 58 I CB 1.167 39.170 38.000 0.005 0.000 1.403 58 I HN 0.344 nan 8.210 nan 0.000 0.484 59 P HA 0.010 nan 4.420 nan 0.000 0.269 59 P C -0.025 177.192 177.300 -0.138 0.000 1.209 59 P CA 0.239 63.404 63.100 0.108 0.000 0.776 59 P CB 0.918 32.638 31.700 0.034 0.000 0.876 60 S N -0.874 114.573 115.700 -0.423 0.000 3.812 60 S HA -0.095 4.376 4.470 0.002 0.000 0.341 60 S C 0.372 174.470 174.600 -0.836 0.000 1.057 60 S CA 1.328 58.840 58.200 -1.145 0.000 1.015 60 S CB -2.311 60.525 63.200 -0.607 0.000 0.893 60 S HN 1.014 nan 8.310 nan 0.000 0.476 61 T N -1.433 112.854 114.554 -0.445 0.000 2.883 61 T HA 0.804 5.156 4.350 0.002 0.000 0.301 61 T C -1.213 173.535 174.700 0.080 0.000 1.158 61 T CA -1.028 61.027 62.100 -0.074 0.000 1.007 61 T CB 2.118 70.974 68.868 -0.020 0.000 1.186 61 T HN 0.356 nan 8.240 nan 0.000 0.499 62 L N 1.761 123.065 121.223 0.135 0.000 2.482 62 L HA 0.825 5.166 4.340 0.002 0.000 0.269 62 L C -0.016 176.897 176.870 0.072 0.000 0.967 62 L CA -0.620 54.297 54.840 0.129 0.000 0.851 62 L CB 1.059 43.226 42.059 0.180 0.000 1.242 62 L HN 1.229 nan 8.230 nan 0.000 0.404 63 A N 3.424 126.271 122.820 0.046 0.000 2.249 63 A HA 0.446 4.767 4.320 0.002 0.000 0.281 63 A C 0.851 178.450 177.584 0.025 0.000 1.127 63 A CA 0.003 52.058 52.037 0.031 0.000 0.833 63 A CB 0.253 19.267 19.000 0.023 0.000 1.140 63 A HN 0.843 nan 8.150 nan 0.000 0.502 64 E N -0.412 119.798 120.200 0.017 0.000 2.338 64 E HA -0.142 4.209 4.350 0.002 0.000 0.197 64 E C 0.423 177.028 176.600 0.007 0.000 1.007 64 E CA 1.163 57.570 56.400 0.012 0.000 0.849 64 E CB 0.026 29.732 29.700 0.009 0.000 0.774 64 E HN 0.740 nan 8.360 nan 0.000 0.506 65 D N -1.304 119.099 120.400 0.005 0.000 2.328 65 D HA 0.039 4.681 4.640 0.002 0.000 0.226 65 D C 1.261 177.561 176.300 0.001 0.000 1.066 65 D CA 0.646 54.646 54.000 -0.001 0.000 0.861 65 D CB 0.157 40.954 40.800 -0.006 0.000 0.912 65 D HN 0.143 nan 8.370 nan 0.000 0.521 66 G N -0.323 108.481 108.800 0.008 0.000 2.179 66 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 66 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 66 G C -0.095 174.810 174.900 0.009 0.000 0.977 66 G CA 0.359 45.464 45.100 0.009 0.000 0.641 66 G HN 0.466 nan 8.290 nan 0.000 0.533 67 D N 0.797 121.200 120.400 0.005 0.000 2.384 67 D HA 0.531 5.173 4.640 0.002 0.000 0.250 67 D C -2.280 174.018 176.300 -0.004 0.000 1.029 67 D CA -1.378 52.614 54.000 -0.013 0.000 0.990 67 D CB 1.622 42.413 40.800 -0.015 0.000 1.175 67 D HN 0.043 nan 8.370 nan 0.000 0.532 68 P HA 0.048 nan 4.420 nan 0.000 0.271 68 P C -0.165 177.155 177.300 0.033 0.000 1.233 68 P CA -0.574 62.522 63.100 -0.007 0.000 0.789 68 P CB 0.491 32.152 31.700 -0.065 0.000 0.951 69 L N 2.053 123.306 121.223 0.050 0.000 2.410 69 L HA 0.175 4.516 4.340 0.002 0.000 0.273 69 L C -0.007 176.892 176.870 0.049 0.000 1.144 69 L CA 0.495 55.359 54.840 0.042 0.000 0.863 69 L CB -0.691 41.384 42.059 0.028 0.000 1.140 69 L HN 0.204 nan 8.230 nan 0.000 0.463 70 D N 3.170 123.589 120.400 0.032 0.000 2.312 70 D HA 0.717 5.359 4.640 0.002 0.000 0.248 70 D C -0.013 176.253 176.300 -0.056 0.000 1.086 70 D CA 0.262 54.240 54.000 -0.036 0.000 0.948 70 D CB 1.762 42.605 40.800 0.071 0.000 1.162 70 D HN 0.786 nan 8.370 nan 0.000 0.446 71 G N -0.172 108.527 108.800 -0.169 0.000 2.646 71 G HA2 0.479 4.441 3.960 0.002 0.000 0.291 71 G HA3 0.479 4.441 3.960 0.002 0.000 0.291 71 G C -1.986 172.938 174.900 0.040 0.000 1.445 71 G CA -0.585 44.502 45.100 -0.022 0.000 0.814 71 G HN 0.331 nan 8.290 nan 0.000 0.495 72 L N 1.089 122.416 121.223 0.173 0.000 2.305 72 L HA 0.726 5.067 4.340 0.002 0.000 0.284 72 L C -0.401 176.558 176.870 0.148 0.000 1.013 72 L CA -0.639 54.350 54.840 0.248 0.000 0.819 72 L CB 1.903 44.175 42.059 0.355 0.000 1.227 72 L HN 0.357 nan 8.230 nan 0.000 0.417 73 V N 5.615 125.595 119.914 0.110 0.000 2.483 73 V HA 0.413 4.534 4.120 0.002 0.000 0.295 73 V C 0.053 176.186 176.094 0.064 0.000 1.035 73 V CA -0.786 61.552 62.300 0.064 0.000 0.896 73 V CB 1.683 33.523 31.823 0.028 0.000 0.986 73 V HN 0.517 nan 8.190 nan 0.000 0.447 74 L N 4.813 126.062 121.223 0.044 0.000 2.281 74 L HA 0.566 4.907 4.340 0.002 0.000 0.285 74 L C 0.323 177.195 176.870 0.004 0.000 1.074 74 L CA 0.185 55.043 54.840 0.029 0.000 0.817 74 L CB 1.192 43.261 42.059 0.017 0.000 1.168 74 L HN 0.870 nan 8.230 nan 0.000 0.434 75 S N 0.274 115.973 115.700 -0.001 0.000 2.632 75 S HA 0.430 4.902 4.470 0.002 0.000 0.289 75 S C 0.439 174.995 174.600 -0.074 0.000 1.115 75 S CA -0.718 57.466 58.200 -0.027 0.000 0.889 75 S CB 1.928 65.129 63.200 0.002 0.000 1.116 75 S HN 0.485 nan 8.310 nan 0.000 0.486 76 T N 0.328 114.780 114.554 -0.170 0.000 2.851 76 T HA 0.125 4.476 4.350 0.002 0.000 0.262 76 T C -0.649 173.816 174.700 -0.392 0.000 1.043 76 T CA 1.505 63.383 62.100 -0.370 0.000 1.140 76 T CB -0.417 68.050 68.868 -0.668 0.000 0.872 76 T HN 0.632 nan 8.240 nan 0.000 0.446 77 Y N 0.387 120.688 120.300 0.002 0.000 2.425 77 Y HA 0.479 5.031 4.550 0.003 0.000 0.344 77 Y C -2.665 173.232 175.900 -0.006 0.000 0.969 77 Y CA -3.978 54.118 58.100 -0.006 0.000 1.052 77 Y CB 0.574 39.030 38.460 -0.008 0.000 1.215 77 Y HN -0.110 nan 8.280 nan 0.000 0.451 78 P HA 0.110 nan 4.420 nan 0.000 0.267 78 P C -0.354 176.989 177.300 0.072 0.000 1.200 78 P CA 0.124 63.271 63.100 0.079 0.000 0.772 78 P CB 0.750 32.480 31.700 0.050 0.000 0.855 79 L N 1.617 122.870 121.223 0.049 0.000 2.770 79 L HA 0.499 4.841 4.340 0.002 0.000 0.229 79 L C 0.470 177.349 176.870 0.015 0.000 1.173 79 L CA -0.915 53.942 54.840 0.027 0.000 0.871 79 L CB 0.078 42.144 42.059 0.012 0.000 1.682 79 L HN 0.171 nan 8.230 nan 0.000 0.523 80 L N -0.254 120.964 121.223 -0.007 0.000 2.341 80 L HA 0.485 4.826 4.340 0.002 0.000 0.267 80 L C -2.414 174.432 176.870 -0.040 0.000 1.009 80 L CA -1.861 52.967 54.840 -0.020 0.000 0.819 80 L CB 2.303 44.341 42.059 -0.035 0.000 1.323 80 L HN 0.225 nan 8.230 nan 0.000 0.425 81 P HA 0.118 nan 4.420 nan 0.000 0.265 81 P C 0.565 177.814 177.300 -0.086 0.000 1.193 81 P CA 0.570 63.621 63.100 -0.081 0.000 0.765 81 P CB 0.685 32.252 31.700 -0.222 0.000 0.823 82 G N 1.149 109.905 108.800 -0.073 0.000 2.176 82 G HA2 -0.194 3.768 3.960 0.002 0.000 0.253 82 G HA3 -0.194 3.768 3.960 0.002 0.000 0.253 82 G C 0.125 174.952 174.900 -0.122 0.000 0.979 82 G CA 0.133 45.179 45.100 -0.089 0.000 0.641 82 G HN 0.720 nan 8.290 nan 0.000 0.530 83 V N -1.376 118.468 119.914 -0.117 0.000 2.743 83 V HA 0.856 4.977 4.120 0.002 0.000 0.301 83 V C 0.640 176.636 176.094 -0.163 0.000 1.057 83 V CA -0.976 61.252 62.300 -0.121 0.000 1.006 83 V CB 2.034 33.806 31.823 -0.084 0.000 1.024 83 V HN 0.563 nan 8.190 nan 0.000 0.473 84 V N 4.699 124.509 119.914 -0.174 0.000 2.427 84 V HA 0.654 4.776 4.120 0.002 0.000 0.286 84 V C 0.087 176.093 176.094 -0.147 0.000 1.034 84 V CA -0.044 62.126 62.300 -0.217 0.000 0.893 84 V CB 1.314 32.953 31.823 -0.307 0.000 0.982 84 V HN 1.033 nan 8.190 nan 0.000 0.452 85 V N 4.409 124.258 119.914 -0.109 0.000 2.925 85 V HA 0.600 4.722 4.120 0.002 0.000 0.311 85 V C -0.462 175.641 176.094 0.015 0.000 1.104 85 V CA -0.558 61.717 62.300 -0.041 0.000 0.954 85 V CB 2.377 34.175 31.823 -0.042 0.000 1.022 85 V HN 0.964 nan 8.190 nan 0.000 0.427 86 E N 3.498 123.727 120.200 0.048 0.000 2.259 86 E HA 0.533 4.884 4.350 0.002 0.000 0.281 86 E C -1.064 175.537 176.600 0.002 0.000 1.037 86 E CA -0.242 56.188 56.400 0.050 0.000 0.854 86 E CB 1.849 31.570 29.700 0.035 0.000 1.051 86 E HN 0.576 nan 8.360 nan 0.000 0.409 87 V N 3.877 123.785 119.914 -0.011 0.000 2.540 87 V HA 0.301 4.422 4.120 0.002 0.000 0.302 87 V C -0.174 175.905 176.094 -0.025 0.000 1.035 87 V CA -0.783 61.505 62.300 -0.020 0.000 0.873 87 V CB 1.775 33.583 31.823 -0.024 0.000 0.992 87 V HN 0.586 nan 8.190 nan 0.000 0.428 88 R N 3.844 124.330 120.500 -0.024 0.000 2.202 88 R HA 0.513 4.854 4.340 0.002 0.000 0.334 88 R C -0.977 175.314 176.300 -0.016 0.000 1.036 88 R CA -0.406 55.680 56.100 -0.025 0.000 0.878 88 R CB 1.114 31.396 30.300 -0.030 0.000 1.067 88 R HN 0.549 nan 8.270 nan 0.000 0.457 89 V N 6.818 126.725 119.914 -0.012 0.000 2.446 89 V HA 0.008 4.129 4.120 0.002 0.000 0.276 89 V C 1.087 177.186 176.094 0.007 0.000 1.030 89 V CA 0.117 62.417 62.300 0.001 0.000 1.033 89 V CB 1.026 32.849 31.823 0.001 0.000 0.993 89 V HN 0.823 nan 8.190 nan 0.000 0.477 90 V N 1.774 121.701 119.914 0.021 0.000 3.432 90 V HA 0.823 4.945 4.120 0.002 0.000 0.298 90 V C 0.567 176.691 176.094 0.051 0.000 1.464 90 V CA 0.720 63.033 62.300 0.022 0.000 1.046 90 V CB 0.188 32.013 31.823 0.002 0.000 0.887 90 V HN 1.016 nan 8.190 nan 0.000 0.441 91 G N -0.197 108.650 108.800 0.079 0.000 2.342 91 G HA2 0.572 4.533 3.960 0.002 0.000 0.297 91 G HA3 0.572 4.533 3.960 0.002 0.000 0.297 91 G C -2.197 172.781 174.900 0.129 0.000 1.313 91 G CA -0.713 44.461 45.100 0.124 0.000 0.830 91 G HN 0.221 nan 8.290 nan 0.000 0.506 92 L N -0.298 121.015 121.223 0.149 0.000 2.388 92 L HA 0.693 5.035 4.340 0.002 0.000 0.264 92 L C -1.302 175.573 176.870 0.008 0.000 0.998 92 L CA -1.037 53.843 54.840 0.067 0.000 0.817 92 L CB 2.353 44.430 42.059 0.029 0.000 1.338 92 L HN 0.516 nan 8.230 nan 0.000 0.414 93 L N 3.600 124.724 121.223 -0.165 0.000 2.319 93 L HA 0.538 4.880 4.340 0.002 0.000 0.281 93 L C -1.054 175.621 176.870 -0.326 0.000 1.005 93 L CA -0.041 54.513 54.840 -0.475 0.000 0.828 93 L CB 1.297 42.944 42.059 -0.687 0.000 1.227 93 L HN 0.381 nan 8.230 nan 0.000 0.415 94 L N 6.732 127.777 121.223 -0.297 0.000 2.312 94 L HA 0.667 5.009 4.340 0.002 0.000 0.281 94 L C 0.053 176.805 176.870 -0.196 0.000 1.070 94 L CA -0.352 54.379 54.840 -0.181 0.000 0.805 94 L CB 1.333 43.330 42.059 -0.104 0.000 1.174 94 L HN 0.777 nan 8.230 nan 0.000 0.434 95 M N 0.991 120.506 119.600 -0.142 0.000 2.644 95 M HA 0.596 5.078 4.480 0.002 0.000 0.273 95 M C -1.732 174.554 176.300 -0.023 0.000 1.253 95 M CA -0.922 54.320 55.300 -0.097 0.000 0.852 95 M CB 2.779 35.276 32.600 -0.171 0.000 1.708 95 M HN 0.253 nan 8.290 nan 0.000 0.471 96 E N 2.281 122.521 120.200 0.066 0.000 2.176 96 E HA 0.478 4.829 4.350 0.002 0.000 0.267 96 E C -1.695 175.010 176.600 0.174 0.000 0.893 96 E CA -0.507 55.990 56.400 0.162 0.000 0.761 96 E CB 2.446 32.333 29.700 0.310 0.000 1.133 96 E HN 0.752 nan 8.360 nan 0.000 0.409 97 D N 0.579 120.865 120.400 -0.190 0.000 2.533 97 D HA 0.065 4.707 4.640 0.002 0.000 0.247 97 D C 0.977 176.274 176.300 -1.671 0.000 1.056 97 D CA -0.597 52.983 54.000 -0.701 0.000 1.054 97 D CB 0.657 41.239 40.800 -0.363 0.000 1.400 97 D HN 0.389 nan 8.370 nan 0.000 0.533 98 E N 0.628 119.600 120.200 -2.047 0.000 2.119 98 E HA -0.349 4.003 4.350 0.002 0.000 0.221 98 E C 1.336 177.505 176.600 -0.719 0.000 1.062 98 E CA 1.135 56.468 56.400 -1.779 0.000 0.894 98 E CB -0.423 28.737 29.700 -0.901 0.000 0.785 98 E HN 0.255 nan 8.360 nan 0.000 0.472 99 K N 1.070 121.190 120.400 -0.466 0.000 2.032 99 K HA -0.012 4.310 4.320 0.002 0.000 0.209 99 K C 1.351 177.866 176.600 -0.141 0.000 1.048 99 K CA 1.442 57.598 56.287 -0.219 0.000 0.927 99 K CB -0.280 32.121 32.500 -0.165 0.000 0.712 99 K HN 0.470 nan 8.250 nan 0.000 0.441 100 G N -1.450 107.249 108.800 -0.168 0.000 2.399 100 G HA2 0.304 4.265 3.960 0.002 0.000 0.256 100 G HA3 0.304 4.265 3.960 0.002 0.000 0.256 100 G C -0.695 174.187 174.900 -0.030 0.000 1.236 100 G CA -0.424 44.649 45.100 -0.045 0.000 0.914 100 G HN 0.306 nan 8.290 nan 0.000 0.482 101 G N -0.901 107.903 108.800 0.006 0.000 2.606 101 G HA2 0.502 4.463 3.960 0.002 0.000 0.252 101 G HA3 0.502 4.463 3.960 0.002 0.000 0.252 101 G C -0.869 174.017 174.900 -0.024 0.000 1.206 101 G CA 1.084 46.188 45.100 0.006 0.000 0.861 101 G HN 0.826 nan 8.290 nan 0.000 0.561 102 D N -1.776 118.604 120.400 -0.034 0.000 2.720 102 D HA 0.532 5.173 4.640 0.002 0.000 0.239 102 D C -0.991 175.268 176.300 -0.068 0.000 1.218 102 D CA 0.032 54.003 54.000 -0.048 0.000 0.748 102 D CB 1.498 42.260 40.800 -0.064 0.000 1.387 102 D HN 0.747 nan 8.370 nan 0.000 0.438 103 A N 2.484 125.267 122.820 -0.061 0.000 2.381 103 A HA 0.716 5.038 4.320 0.002 0.000 0.299 103 A C -0.911 176.634 177.584 -0.065 0.000 1.049 103 A CA -0.755 51.237 52.037 -0.074 0.000 0.715 103 A CB 1.232 20.208 19.000 -0.040 0.000 1.222 103 A HN 0.320 nan 8.150 nan 0.000 0.428 104 K N 1.367 121.708 120.400 -0.099 0.000 2.207 104 K HA 0.610 4.932 4.320 0.002 0.000 0.255 104 K C -0.728 175.863 176.600 -0.015 0.000 0.941 104 K CA -0.752 55.508 56.287 -0.044 0.000 0.825 104 K CB 2.377 34.833 32.500 -0.074 0.000 1.119 104 K HN 0.438 nan 8.250 nan 0.000 0.430 105 V N 3.724 123.648 119.914 0.017 0.000 2.649 105 V HA 0.180 4.302 4.120 0.002 0.000 0.292 105 V C 0.124 176.259 176.094 0.068 0.000 1.055 105 V CA -0.469 61.851 62.300 0.033 0.000 1.023 105 V CB 0.945 32.778 31.823 0.018 0.000 0.992 105 V HN 0.557 nan 8.190 nan 0.000 0.480 106 I N 3.852 124.479 120.570 0.096 0.000 2.354 106 I HA 0.693 4.865 4.170 0.002 0.000 0.292 106 I C 0.556 176.724 176.117 0.085 0.000 0.989 106 I CA 0.197 61.580 61.300 0.138 0.000 1.188 106 I CB 0.960 39.100 38.000 0.233 0.000 1.342 106 I HN 0.749 nan 8.210 nan 0.000 0.457 107 G N 5.176 114.016 108.800 0.066 0.000 2.766 107 G HA2 0.780 4.741 3.960 0.002 0.000 0.288 107 G HA3 0.780 4.741 3.960 0.002 0.000 0.288 107 G C -1.211 173.698 174.900 0.015 0.000 1.408 107 G CA -0.522 44.594 45.100 0.028 0.000 0.852 107 G HN 0.445 nan 8.290 nan 0.000 0.487 108 V N -2.233 117.675 119.914 -0.010 0.000 2.962 108 V HA 0.727 4.849 4.120 0.002 0.000 0.313 108 V C 0.142 176.221 176.094 -0.025 0.000 1.099 108 V CA -1.186 61.099 62.300 -0.026 0.000 0.971 108 V CB 1.476 33.262 31.823 -0.061 0.000 1.028 108 V HN 0.643 nan 8.190 nan 0.000 0.430 109 V N 3.193 123.093 119.914 -0.024 0.000 2.493 109 V HA 0.218 4.340 4.120 0.002 0.000 0.292 109 V C 1.748 177.828 176.094 -0.023 0.000 1.016 109 V CA 1.048 63.337 62.300 -0.020 0.000 1.097 109 V CB 0.382 32.194 31.823 -0.018 0.000 0.947 109 V HN 1.275 nan 8.190 nan 0.000 0.479 110 A N 4.921 127.730 122.820 -0.018 0.000 1.930 110 A HA -0.040 4.282 4.320 0.002 0.000 0.217 110 A C 1.413 178.990 177.584 -0.013 0.000 1.175 110 A CA 0.961 52.987 52.037 -0.019 0.000 0.627 110 A CB -0.068 18.922 19.000 -0.017 0.000 0.815 110 A HN 0.765 nan 8.150 nan 0.000 0.443 111 E N 0.884 121.080 120.200 -0.006 0.000 2.354 111 E HA 0.154 4.505 4.350 0.002 0.000 0.252 111 E C -1.154 175.447 176.600 0.002 0.000 1.330 111 E CA -0.027 56.373 56.400 -0.000 0.000 1.658 111 E CB -0.022 29.681 29.700 0.005 0.000 1.460 111 E HN 0.422 nan 8.360 nan 0.000 0.435 112 D N 0.607 121.005 120.400 -0.005 0.000 2.476 112 D HA 0.101 4.743 4.640 0.002 0.000 0.251 112 D C 0.741 177.041 176.300 -0.000 0.000 1.291 112 D CA -0.334 53.662 54.000 -0.008 0.000 0.939 112 D CB 0.974 41.757 40.800 -0.029 0.000 1.221 112 D HN -0.127 nan 8.370 nan 0.000 0.567 113 Q N 1.735 121.541 119.800 0.009 0.000 2.297 113 Q HA -0.099 4.243 4.340 0.002 0.000 0.208 113 Q C 1.336 177.363 176.000 0.045 0.000 0.981 113 Q CA 0.979 56.796 55.803 0.023 0.000 0.876 113 Q CB 0.327 29.076 28.738 0.018 0.000 0.921 113 Q HN 0.383 nan 8.270 nan 0.000 0.446 114 R N 0.026 120.544 120.500 0.030 0.000 2.285 114 R HA -0.027 4.314 4.340 0.002 0.000 0.213 114 R C 1.270 177.678 176.300 0.180 0.000 1.068 114 R CA 0.680 56.814 56.100 0.057 0.000 1.004 114 R CB 0.125 30.421 30.300 -0.007 0.000 0.873 114 R HN 0.233 nan 8.270 nan 0.000 0.467 115 L N -0.589 120.694 121.223 0.101 0.000 2.858 115 L HA 0.155 4.497 4.340 0.002 0.000 0.251 115 L C 0.564 177.352 176.870 -0.137 0.000 1.149 115 L CA -0.247 54.575 54.840 -0.030 0.000 0.955 115 L CB 0.417 42.424 42.059 -0.087 0.000 1.289 115 L HN -0.101 nan 8.230 nan 0.000 0.542 116 D N 0.825 121.250 120.400 0.042 0.000 2.271 116 D HA -0.203 4.438 4.640 0.002 0.000 0.207 116 D C 1.804 178.107 176.300 0.005 0.000 0.983 116 D CA 1.480 55.490 54.000 0.016 0.000 0.878 116 D CB 0.006 40.838 40.800 0.053 0.000 0.920 116 D HN 0.645 nan 8.370 nan 0.000 0.479 117 H N -1.321 117.740 119.070 -0.016 0.000 2.548 117 H HA 0.189 4.747 4.556 0.002 0.000 0.268 117 H C 0.599 175.918 175.328 -0.015 0.000 0.975 117 H CA -0.016 56.023 56.048 -0.015 0.000 1.195 117 H CB -0.189 29.562 29.762 -0.017 0.000 1.397 117 H HN 0.037 nan 8.280 nan 0.000 0.572 118 I N 2.508 122.775 120.570 -0.504 0.000 2.281 118 I HA 0.069 4.241 4.170 0.002 0.000 0.293 118 I C 0.218 176.246 176.117 -0.150 0.000 1.085 118 I CA -0.061 61.053 61.300 -0.310 0.000 1.257 118 I CB 1.208 38.989 38.000 -0.364 0.000 1.430 118 I HN 0.403 nan 8.210 nan 0.000 0.489 119 Q N 2.781 122.532 119.800 -0.082 0.000 2.245 119 Q HA 0.254 4.595 4.340 0.002 0.000 0.250 119 Q C -0.194 175.790 176.000 -0.027 0.000 0.830 119 Q CA 0.317 56.093 55.803 -0.046 0.000 0.950 119 Q CB 1.624 30.345 28.738 -0.029 0.000 1.124 119 Q HN 0.614 nan 8.270 nan 0.000 0.502 120 D N -0.758 119.625 120.400 -0.027 0.000 2.626 120 D HA 0.166 4.808 4.640 0.002 0.000 0.278 120 D C 0.331 176.621 176.300 -0.016 0.000 1.211 120 D CA -0.607 53.386 54.000 -0.011 0.000 0.903 120 D CB 1.690 42.486 40.800 -0.005 0.000 1.408 120 D HN -0.147 nan 8.370 nan 0.000 0.454 121 I N 1.296 121.865 120.570 -0.001 0.000 2.361 121 I HA 0.002 4.173 4.170 0.002 0.000 0.251 121 I C 2.058 178.130 176.117 -0.076 0.000 1.133 121 I CA 1.866 63.155 61.300 -0.017 0.000 1.413 121 I CB -0.325 37.701 38.000 0.043 0.000 1.073 121 I HN 0.554 nan 8.210 nan 0.000 0.424 122 G N -0.645 108.123 108.800 -0.053 0.000 2.559 122 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 122 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 122 G C 1.208 176.073 174.900 -0.058 0.000 1.126 122 G CA 0.733 45.795 45.100 -0.064 0.000 0.778 122 G HN 0.366 nan 8.290 nan 0.000 0.543 123 D N -0.248 120.122 120.400 -0.050 0.000 2.346 123 D HA 0.055 4.697 4.640 0.002 0.000 0.206 123 D C 0.895 177.166 176.300 -0.048 0.000 1.001 123 D CA 0.071 54.050 54.000 -0.034 0.000 0.871 123 D CB 0.606 41.384 40.800 -0.038 0.000 0.943 123 D HN 0.060 nan 8.370 nan 0.000 0.518 124 V N 4.013 123.877 119.914 -0.083 0.000 2.455 124 V HA 0.124 4.245 4.120 0.002 0.000 0.273 124 V C -1.988 174.042 176.094 -0.106 0.000 1.045 124 V CA -1.412 60.834 62.300 -0.091 0.000 0.976 124 V CB 1.053 32.803 31.823 -0.121 0.000 0.993 124 V HN -0.048 nan 8.190 nan 0.000 0.475 125 P HA 0.000 nan 4.420 nan 0.000 0.265 125 P C 0.769 178.010 177.300 -0.097 0.000 1.187 125 P CA 0.162 63.228 63.100 -0.056 0.000 0.766 125 P CB 0.699 32.387 31.700 -0.020 0.000 0.820 126 E N 1.883 122.023 120.200 -0.099 0.000 2.338 126 E HA -0.104 4.248 4.350 0.002 0.000 0.197 126 E C 1.992 178.551 176.600 -0.070 0.000 1.007 126 E CA 1.008 57.337 56.400 -0.120 0.000 0.849 126 E CB -0.414 29.224 29.700 -0.104 0.000 0.774 126 E HN 0.675 nan 8.360 nan 0.000 0.506 127 G N 0.310 109.086 108.800 -0.041 0.000 2.422 127 G HA2 -0.172 3.789 3.960 0.002 0.000 0.218 127 G HA3 -0.172 3.789 3.960 0.002 0.000 0.218 127 G C 1.614 176.514 174.900 -0.000 0.000 1.140 127 G CA 0.527 45.618 45.100 -0.016 0.000 0.775 127 G HN 0.153 nan 8.290 nan 0.000 0.545 128 V N 0.566 120.474 119.914 -0.010 0.000 2.346 128 V HA -0.057 4.064 4.120 0.002 0.000 0.244 128 V C 2.666 178.780 176.094 0.034 0.000 1.037 128 V CA 1.723 64.032 62.300 0.015 0.000 1.029 128 V CB -0.359 31.468 31.823 0.007 0.000 0.663 128 V HN 0.274 nan 8.190 nan 0.000 0.454 129 K N -0.115 120.243 120.400 -0.069 0.000 2.152 129 K HA -0.221 4.100 4.320 0.002 0.000 0.206 129 K C 2.238 178.951 176.600 0.188 0.000 1.048 129 K CA 1.492 57.715 56.287 -0.108 0.000 0.933 129 K CB -0.156 31.978 32.500 -0.610 0.000 0.721 129 K HN 0.549 nan 8.250 nan 0.000 0.447 130 Q N 0.251 120.113 119.800 0.104 0.000 2.172 130 Q HA -0.144 4.198 4.340 0.002 0.000 0.200 130 Q C 2.029 178.140 176.000 0.186 0.000 0.964 130 Q CA 0.920 56.815 55.803 0.154 0.000 0.855 130 Q CB 0.115 28.896 28.738 0.072 0.000 0.918 130 Q HN 0.353 nan 8.270 nan 0.000 0.444 131 E N 0.986 121.269 120.200 0.139 0.000 2.051 131 E HA -0.194 4.157 4.350 0.002 0.000 0.192 131 E C 1.913 178.626 176.600 0.188 0.000 0.991 131 E CA 0.847 57.325 56.400 0.130 0.000 0.799 131 E CB -0.003 29.739 29.700 0.071 0.000 0.748 131 E HN 0.304 nan 8.360 nan 0.000 0.449 132 I N 0.955 121.667 120.570 0.237 0.000 2.127 132 I HA -0.327 3.844 4.170 0.002 0.000 0.241 132 I C 2.924 179.270 176.117 0.382 0.000 1.075 132 I CA 1.642 63.123 61.300 0.301 0.000 1.334 132 I CB -0.458 37.813 38.000 0.452 0.000 1.040 132 I HN 0.265 nan 8.210 nan 0.000 0.405 133 Q N 0.436 120.498 119.800 0.437 0.000 2.061 133 Q HA -0.317 4.025 4.340 0.002 0.000 0.204 133 Q C 2.406 178.570 176.000 0.274 0.000 0.984 133 Q CA 1.935 57.949 55.803 0.352 0.000 0.846 133 Q CB -0.338 28.629 28.738 0.383 0.000 0.902 133 Q HN 0.573 nan 8.270 nan 0.000 0.421 134 H N -0.478 118.687 119.070 0.159 0.000 2.456 134 H HA -0.157 4.400 4.556 0.002 0.000 0.296 134 H C 1.739 177.088 175.328 0.034 0.000 1.079 134 H CA 1.439 57.536 56.048 0.083 0.000 1.322 134 H CB -0.206 29.592 29.762 0.060 0.000 1.388 134 H HN 0.452 nan 8.280 nan 0.000 0.538 135 F N 0.782 120.632 119.950 -0.166 0.000 2.084 135 F HA -0.163 4.366 4.527 0.002 0.000 0.296 135 F C 1.834 177.348 175.800 -0.476 0.000 1.111 135 F CA 1.383 59.119 58.000 -0.440 0.000 1.224 135 F CB -0.875 37.746 39.000 -0.631 0.000 0.991 135 F HN -0.001 nan 8.300 nan 0.000 0.471 136 F N 1.110 120.910 119.950 -0.249 0.000 2.269 136 F HA -0.097 4.432 4.527 0.003 0.000 0.301 136 F C 2.279 178.040 175.800 -0.064 0.000 1.082 136 F CA 1.500 59.357 58.000 -0.237 0.000 1.360 136 F CB -0.733 38.224 39.000 -0.071 0.000 1.041 136 F HN 0.123 nan 8.300 nan 0.000 0.512 137 E N -1.000 119.218 120.200 0.031 0.000 2.435 137 E HA -0.054 4.297 4.350 0.002 0.000 0.195 137 E C 1.672 178.216 176.600 -0.094 0.000 1.029 137 E CA 1.309 57.713 56.400 0.005 0.000 0.865 137 E CB -0.032 29.680 29.700 0.019 0.000 0.833 137 E HN 0.441 nan 8.360 nan 0.000 0.510 138 T N -2.459 111.960 114.554 -0.226 0.000 2.958 138 T HA -0.062 4.290 4.350 0.002 0.000 0.256 138 T C 1.672 176.232 174.700 -0.234 0.000 0.983 138 T CA -0.286 61.666 62.100 -0.246 0.000 0.924 138 T CB -0.410 68.231 68.868 -0.378 0.000 1.136 138 T HN 0.244 nan 8.240 nan 0.000 0.506 139 Y N 2.296 122.250 120.300 -0.577 0.000 2.497 139 Y HA 0.370 4.922 4.550 0.002 0.000 0.292 139 Y C 1.482 177.162 175.900 -0.367 0.000 1.137 139 Y CA 0.275 57.998 58.100 -0.629 0.000 1.285 139 Y CB -0.275 37.424 38.460 -1.269 0.000 0.991 139 Y HN 0.101 nan 8.280 nan 0.000 0.556 140 K N 0.084 120.143 120.400 -0.567 0.000 2.387 140 K HA 0.425 4.746 4.320 0.002 0.000 0.203 140 K C 1.930 178.390 176.600 -0.234 0.000 1.030 140 K CA 0.353 56.339 56.287 -0.502 0.000 1.099 140 K CB 0.369 32.511 32.500 -0.597 0.000 0.863 140 K HN 0.326 nan 8.250 nan 0.000 0.529 141 A N 1.163 123.877 122.820 -0.177 0.000 1.940 141 A HA -0.128 4.193 4.320 0.002 0.000 0.219 141 A C 1.776 179.309 177.584 -0.086 0.000 1.176 141 A CA 1.261 53.236 52.037 -0.102 0.000 0.631 141 A CB -0.396 18.550 19.000 -0.090 0.000 0.814 141 A HN 0.246 nan 8.150 nan 0.000 0.446 142 L N -1.093 120.072 121.223 -0.098 0.000 2.599 142 L HA 0.054 4.396 4.340 0.002 0.000 0.230 142 L C 1.184 178.011 176.870 -0.072 0.000 1.141 142 L CA 0.452 55.249 54.840 -0.072 0.000 0.877 142 L CB -0.121 41.900 42.059 -0.064 0.000 1.009 142 L HN 0.405 nan 8.230 nan 0.000 0.447 143 E N -0.498 119.646 120.200 -0.093 0.000 2.651 143 E HA 0.186 4.538 4.350 0.002 0.000 0.208 143 E C 1.578 178.143 176.600 -0.059 0.000 0.997 143 E CA -0.020 56.329 56.400 -0.086 0.000 1.020 143 E CB 0.667 30.286 29.700 -0.134 0.000 1.052 143 E HN 0.348 nan 8.360 nan 0.000 0.465 144 A N 1.904 124.703 122.820 -0.035 0.000 1.873 144 A HA -0.209 4.113 4.320 0.002 0.000 0.215 144 A C 1.991 179.582 177.584 0.011 0.000 1.186 144 A CA 1.323 53.363 52.037 0.006 0.000 0.616 144 A CB -0.348 18.655 19.000 0.005 0.000 0.823 144 A HN 0.215 nan 8.150 nan 0.000 0.442 145 K N -0.250 120.147 120.400 -0.006 0.000 2.574 145 K HA -0.013 4.308 4.320 0.002 0.000 0.193 145 K C 0.576 177.172 176.600 -0.007 0.000 1.035 145 K CA 1.212 57.497 56.287 -0.004 0.000 0.982 145 K CB -0.072 32.422 32.500 -0.011 0.000 0.795 145 K HN 0.377 nan 8.250 nan 0.000 0.491 146 K N 0.150 120.543 120.400 -0.012 0.000 2.469 146 K HA 0.126 4.447 4.320 0.002 0.000 0.204 146 K C 0.298 176.888 176.600 -0.017 0.000 1.047 146 K CA 0.272 56.547 56.287 -0.020 0.000 1.072 146 K CB 1.224 33.703 32.500 -0.035 0.000 0.863 146 K HN 0.357 nan 8.250 nan 0.000 0.530 147 G N 2.669 111.474 108.800 0.010 0.000 2.179 147 G HA2 -0.308 3.653 3.960 0.002 0.000 0.257 147 G HA3 -0.308 3.653 3.960 0.002 0.000 0.257 147 G C -0.306 174.602 174.900 0.012 0.000 1.010 147 G CA 0.406 45.531 45.100 0.042 0.000 0.736 147 G HN 0.250 nan 8.290 nan 0.000 0.513 148 K N 0.008 120.392 120.400 -0.028 0.000 2.110 148 K HA 0.667 4.988 4.320 0.002 0.000 0.263 148 K C 0.333 176.931 176.600 -0.003 0.000 0.975 148 K CA -0.304 55.906 56.287 -0.127 0.000 0.895 148 K CB 1.408 33.806 32.500 -0.170 0.000 1.060 148 K HN 0.560 nan 8.250 nan 0.000 0.448 149 W N -0.553 120.696 121.300 -0.085 0.000 3.153 149 W HA 0.579 5.240 4.660 0.002 0.000 0.316 149 W C -2.035 174.453 176.519 -0.052 0.000 1.255 149 W CA -0.940 56.361 57.345 -0.074 0.000 1.192 149 W CB 0.427 29.855 29.460 -0.054 0.000 1.400 149 W HN 0.221 nan 8.180 nan 0.000 0.568 150 V N 1.966 122.153 119.914 0.455 0.000 2.891 150 V HA 0.474 4.596 4.120 0.002 0.000 0.304 150 V C -0.704 175.578 176.094 0.313 0.000 1.171 150 V CA -0.896 61.607 62.300 0.340 0.000 0.943 150 V CB 2.024 33.959 31.823 0.188 0.000 1.037 150 V HN 0.515 nan 8.190 nan 0.000 0.427 151 K N 2.390 122.957 120.400 0.278 0.000 2.482 151 K HA 0.702 5.023 4.320 0.002 0.000 0.251 151 K C -1.645 175.004 176.600 0.083 0.000 0.936 151 K CA -0.537 55.840 56.287 0.150 0.000 0.791 151 K CB 2.522 35.085 32.500 0.105 0.000 1.213 151 K HN 0.474 nan 8.250 nan 0.000 0.428 152 V N 3.570 123.511 119.914 0.046 0.000 2.406 152 V HA 0.094 4.215 4.120 0.002 0.000 0.272 152 V C 1.086 177.168 176.094 -0.020 0.000 1.043 152 V CA 0.104 62.391 62.300 -0.022 0.000 0.915 152 V CB 1.432 33.236 31.823 -0.031 0.000 0.988 152 V HN 0.928 nan 8.190 nan 0.000 0.466 153 T N 3.596 118.117 114.554 -0.054 0.000 2.939 153 T HA 0.358 4.710 4.350 0.002 0.000 0.254 153 T C 0.658 175.344 174.700 -0.024 0.000 1.041 153 T CA 1.113 63.196 62.100 -0.027 0.000 1.142 153 T CB 0.236 69.088 68.868 -0.027 0.000 0.874 153 T HN 0.990 nan 8.240 nan 0.000 0.452 154 G N -0.918 107.827 108.800 -0.092 0.000 2.324 154 G HA2 0.393 4.354 3.960 0.002 0.000 0.293 154 G HA3 0.393 4.354 3.960 0.002 0.000 0.293 154 G C -2.300 172.531 174.900 -0.114 0.000 1.297 154 G CA -1.110 43.986 45.100 -0.006 0.000 0.853 154 G HN 0.199 nan 8.290 nan 0.000 0.535 155 W N 0.070 121.386 121.300 0.026 0.000 2.706 155 W HA 0.858 5.519 4.660 0.001 0.000 0.346 155 W C 0.244 176.774 176.519 0.019 0.000 1.071 155 W CA -0.726 56.634 57.345 0.024 0.000 1.206 155 W CB 1.942 31.420 29.460 0.029 0.000 1.413 155 W HN 0.346 nan 8.180 nan 0.000 0.542 156 R N 1.520 122.179 120.500 0.265 0.000 2.837 156 R HA 0.276 4.618 4.340 0.002 0.000 0.271 156 R C -0.356 176.032 176.300 0.146 0.000 0.993 156 R CA -0.829 55.364 56.100 0.154 0.000 0.931 156 R CB 1.389 31.743 30.300 0.090 0.000 1.206 156 R HN 0.650 nan 8.270 nan 0.000 0.474 157 D N 0.034 120.491 120.400 0.095 0.000 2.451 157 D HA 0.082 4.723 4.640 0.002 0.000 0.259 157 D C 0.821 177.154 176.300 0.056 0.000 1.201 157 D CA -0.550 53.492 54.000 0.070 0.000 1.028 157 D CB 0.835 41.663 40.800 0.047 0.000 1.095 157 D HN 0.415 nan 8.370 nan 0.000 0.539 158 R N -0.215 120.308 120.500 0.039 0.000 2.159 158 R HA -0.139 4.202 4.340 0.002 0.000 0.237 158 R C 1.637 177.951 176.300 0.024 0.000 1.131 158 R CA 1.234 57.351 56.100 0.029 0.000 0.982 158 R CB 0.020 30.329 30.300 0.016 0.000 0.868 158 R HN 0.418 nan 8.270 nan 0.000 0.453 159 K N -0.338 120.076 120.400 0.023 0.000 2.103 159 K HA -0.028 4.293 4.320 0.002 0.000 0.204 159 K C 2.096 178.709 176.600 0.021 0.000 1.052 159 K CA 1.152 57.450 56.287 0.019 0.000 0.945 159 K CB -0.058 32.452 32.500 0.017 0.000 0.722 159 K HN 0.159 nan 8.250 nan 0.000 0.443 160 A N 1.796 124.633 122.820 0.028 0.000 1.898 160 A HA -0.067 4.254 4.320 0.002 0.000 0.216 160 A C 2.413 180.013 177.584 0.026 0.000 1.181 160 A CA 1.689 53.743 52.037 0.028 0.000 0.620 160 A CB -0.613 18.409 19.000 0.037 0.000 0.819 160 A HN 0.307 nan 8.150 nan 0.000 0.442 161 A N -0.019 122.819 122.820 0.031 0.000 1.902 161 A HA -0.055 4.266 4.320 0.002 0.000 0.217 161 A C 2.145 179.739 177.584 0.017 0.000 1.181 161 A CA 1.509 53.562 52.037 0.027 0.000 0.623 161 A CB -0.659 18.362 19.000 0.035 0.000 0.818 161 A HN 0.477 nan 8.150 nan 0.000 0.443 162 L N -0.663 120.568 121.223 0.014 0.000 2.083 162 L HA -0.178 4.163 4.340 0.002 0.000 0.209 162 L C 2.584 179.459 176.870 0.008 0.000 1.083 162 L CA 1.209 56.053 54.840 0.007 0.000 0.752 162 L CB -0.605 41.457 42.059 0.005 0.000 0.899 162 L HN 0.301 nan 8.230 nan 0.000 0.433 163 E N 0.125 120.332 120.200 0.011 0.000 2.110 163 E HA -0.246 4.105 4.350 0.002 0.000 0.193 163 E C 2.030 178.637 176.600 0.012 0.000 0.988 163 E CA 1.265 57.672 56.400 0.012 0.000 0.804 163 E CB 0.022 29.729 29.700 0.013 0.000 0.745 163 E HN 0.472 nan 8.360 nan 0.000 0.458 164 E N 0.398 120.606 120.200 0.013 0.000 2.112 164 E HA -0.081 4.271 4.350 0.002 0.000 0.190 164 E C 2.043 178.651 176.600 0.013 0.000 0.979 164 E CA 0.761 57.168 56.400 0.013 0.000 0.814 164 E CB -0.030 29.677 29.700 0.011 0.000 0.762 164 E HN -0.019 nan 8.360 nan 0.000 0.460 165 V N 1.177 121.096 119.914 0.009 0.000 2.255 165 V HA -0.287 3.835 4.120 0.002 0.000 0.247 165 V C 2.521 178.620 176.094 0.008 0.000 1.051 165 V CA 2.327 64.630 62.300 0.005 0.000 1.018 165 V CB -0.618 31.204 31.823 -0.001 0.000 0.641 165 V HN 0.271 nan 8.190 nan 0.000 0.445 166 R N -0.093 120.412 120.500 0.008 0.000 2.103 166 R HA -0.202 4.140 4.340 0.002 0.000 0.242 166 R C 2.398 178.709 176.300 0.019 0.000 1.142 166 R CA 1.688 57.794 56.100 0.011 0.000 0.960 166 R CB -0.612 29.694 30.300 0.009 0.000 0.858 166 R HN 0.568 nan 8.270 nan 0.000 0.439 167 A N 0.033 122.864 122.820 0.020 0.000 1.930 167 A HA -0.141 4.180 4.320 0.002 0.000 0.217 167 A C 2.271 179.876 177.584 0.035 0.000 1.175 167 A CA 1.247 53.299 52.037 0.025 0.000 0.627 167 A CB -0.453 18.559 19.000 0.020 0.000 0.815 167 A HN 0.461 nan 8.150 nan 0.000 0.443 168 C N -0.932 118.389 119.300 0.035 0.000 2.468 168 C HA 0.177 4.638 4.460 0.002 0.000 0.277 168 C C 2.418 177.450 174.990 0.070 0.000 1.400 168 C CA 0.263 59.311 59.018 0.050 0.000 1.770 168 C CB -1.273 26.488 27.740 0.036 0.000 1.905 168 C HN 0.611 nan 8.230 nan 0.000 0.519 169 I N 1.355 121.955 120.570 0.050 0.000 2.286 169 I HA -0.122 4.049 4.170 0.002 0.000 0.245 169 I C 2.765 178.944 176.117 0.103 0.000 1.104 169 I CA 1.425 62.761 61.300 0.060 0.000 1.397 169 I CB -0.461 37.554 38.000 0.026 0.000 1.072 169 I HN 0.243 nan 8.210 nan 0.000 0.417 170 A N 0.870 123.733 122.820 0.071 0.000 1.858 170 A HA -0.265 4.056 4.320 0.002 0.000 0.216 170 A C 2.409 180.036 177.584 0.072 0.000 1.190 170 A CA 1.904 53.979 52.037 0.063 0.000 0.617 170 A CB -0.721 18.303 19.000 0.039 0.000 0.827 170 A HN 0.338 nan 8.150 nan 0.000 0.443 171 R N -2.002 118.541 120.500 0.073 0.000 2.117 171 R HA -0.223 4.118 4.340 0.002 0.000 0.243 171 R C 2.018 178.369 176.300 0.084 0.000 1.143 171 R CA 2.037 58.176 56.100 0.064 0.000 0.968 171 R CB -0.496 29.839 30.300 0.057 0.000 0.863 171 R HN 0.660 nan 8.270 nan 0.000 0.444 172 Y N 1.166 121.471 120.300 0.008 0.000 2.242 172 Y HA -0.128 4.424 4.550 0.002 0.000 0.291 172 Y C 1.641 177.547 175.900 0.009 0.000 1.137 172 Y CA 1.589 59.695 58.100 0.010 0.000 1.181 172 Y CB 0.170 38.640 38.460 0.016 0.000 0.989 172 Y HN -0.021 nan 8.280 nan 0.000 0.527 173 K N 0.441 120.890 120.400 0.082 0.000 2.057 173 K HA 0.057 4.378 4.320 0.002 0.000 0.206 173 K C 1.359 177.922 176.600 -0.063 0.000 1.050 173 K CA 0.711 57.000 56.287 0.004 0.000 0.935 173 K CB -0.912 31.626 32.500 0.062 0.000 0.715 173 K HN 0.475 nan 8.250 nan 0.000 0.439 174 G N 0.000 108.782 108.800 -0.029 0.000 5.446 174 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 174 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 174 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925