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 1pb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYPVDLHMHT VASTHAYSTL SDYIAQAKQK GIKLFAITDH GPDMEDAPHH DATA SEQUENCE WHFINMRIWP RVVDGVGILR GIEANIKNVD GEIDCSGKMF DSLDLIIAGF DATA SEQUENCE HEPVFAPHDK ATNTQAMIAT IASGNVHIIS HPGNPKYEID VKAVAEAAAK DATA SEQUENCE HQVALEINXX XFLHSXXXXX XNCREVAAAV RDAGGWVALG SDSHTAFTMG DATA SEQUENCE EFEECLKILD AVDFPPERIL NVSPRRLLNF LESRGMAPIA EFADL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.239 0.000 0.988 1 M CB 0.000 32.348 32.600 -0.421 0.000 1.302 2 Y N 1.019 121.397 120.300 0.130 0.000 2.973 2 Y HA -0.111 4.436 4.550 -0.006 0.000 0.153 2 Y C -2.082 173.924 175.900 0.177 0.000 1.748 2 Y CA 0.686 58.905 58.100 0.198 0.000 0.920 2 Y CB -1.865 36.826 38.460 0.386 0.000 1.478 2 Y HN 0.488 nan 8.280 nan 0.000 0.366 3 P HA 0.190 nan 4.420 nan 0.000 0.255 3 P C -0.160 177.236 177.300 0.161 0.000 1.427 3 P CA 0.468 63.657 63.100 0.148 0.000 0.863 3 P CB 0.495 32.247 31.700 0.087 0.000 1.444 4 V N 0.468 120.519 119.914 0.229 0.000 2.588 4 V HA 0.434 4.551 4.120 -0.005 0.000 0.304 4 V C -0.697 175.572 176.094 0.293 0.000 1.042 4 V CA -0.479 61.933 62.300 0.187 0.000 0.877 4 V CB 2.510 34.391 31.823 0.098 0.000 0.996 4 V HN -0.061 nan 8.190 nan 0.000 0.425 5 D N 3.233 123.805 120.400 0.285 0.000 2.787 5 D HA 0.519 5.156 4.640 -0.005 0.000 0.246 5 D C -0.022 176.415 176.300 0.229 0.000 1.150 5 D CA -0.383 53.835 54.000 0.364 0.000 0.864 5 D CB 2.248 43.267 40.800 0.366 0.000 1.481 5 D HN 0.367 nan 8.370 nan 0.000 0.509 6 L N 2.539 123.860 121.223 0.162 0.000 2.693 6 L HA 0.306 4.643 4.340 -0.005 0.000 0.235 6 L C 0.354 177.301 176.870 0.128 0.000 1.127 6 L CA -0.141 54.757 54.840 0.097 0.000 0.914 6 L CB 0.192 42.257 42.059 0.010 0.000 1.193 6 L HN 0.446 nan 8.230 nan 0.000 0.502 7 H N 1.858 120.951 119.070 0.039 0.000 3.172 7 H HA 0.568 5.120 4.556 -0.005 0.000 0.322 7 H C -0.915 174.405 175.328 -0.012 0.000 1.003 7 H CA -0.661 55.385 56.048 -0.003 0.000 1.466 7 H CB 0.880 30.674 29.762 0.054 0.000 1.673 7 H HN -0.007 nan 8.280 nan 0.000 0.512 8 M N 2.651 122.285 119.600 0.056 0.000 2.833 8 M HA 0.433 4.909 4.480 -0.005 0.000 0.270 8 M C -2.149 173.919 176.300 -0.386 0.000 1.209 8 M CA -0.972 54.264 55.300 -0.107 0.000 0.826 8 M CB 3.221 35.669 32.600 -0.253 0.000 1.657 8 M HN 0.451 nan 8.290 nan 0.000 0.492 9 H N 0.620 119.576 119.070 -0.191 0.000 2.717 9 H HA 0.611 5.164 4.556 -0.005 0.000 0.366 9 H C -0.828 174.505 175.328 0.007 0.000 1.132 9 H CA -0.244 55.679 56.048 -0.209 0.000 1.180 9 H CB 2.509 31.925 29.762 -0.576 0.000 1.678 9 H HN 0.912 nan 8.280 nan 0.000 0.537 10 T N -2.344 112.295 114.554 0.141 0.000 2.937 10 T HA 0.190 4.537 4.350 -0.005 0.000 0.283 10 T C 1.595 176.323 174.700 0.046 0.000 1.012 10 T CA -0.366 61.847 62.100 0.188 0.000 0.997 10 T CB 0.896 69.896 68.868 0.220 0.000 1.136 10 T HN 0.358 nan 8.240 nan 0.000 0.551 11 V N -1.180 118.757 119.914 0.038 0.000 3.244 11 V HA 0.006 4.123 4.120 -0.005 0.000 0.273 11 V C 2.529 178.592 176.094 -0.052 0.000 1.180 11 V CA 1.552 63.836 62.300 -0.026 0.000 1.182 11 V CB -2.196 29.634 31.823 0.012 0.000 0.796 11 V HN 1.014 nan 8.190 nan 0.000 0.543 12 A N -0.067 122.707 122.820 -0.077 0.000 2.070 12 A HA 0.049 4.366 4.320 -0.005 0.000 0.220 12 A C 1.566 179.068 177.584 -0.138 0.000 1.159 12 A CA 1.328 53.246 52.037 -0.199 0.000 0.656 12 A CB -0.396 18.247 19.000 -0.595 0.000 0.800 12 A HN 0.623 nan 8.150 nan 0.000 0.453 13 S N -0.674 114.969 115.700 -0.095 0.000 2.451 13 S HA 0.337 4.804 4.470 -0.005 0.000 0.301 13 S C 1.395 175.921 174.600 -0.123 0.000 1.116 13 S CA 0.091 58.254 58.200 -0.061 0.000 1.093 13 S CB 1.559 64.693 63.200 -0.111 0.000 1.017 13 S HN 0.595 nan 8.310 nan 0.000 0.482 14 T N -0.401 114.128 114.554 -0.042 0.000 2.929 14 T HA -0.198 4.149 4.350 -0.005 0.000 0.271 14 T C 1.397 175.981 174.700 -0.193 0.000 1.085 14 T CA 1.317 63.370 62.100 -0.078 0.000 1.125 14 T CB -0.567 68.309 68.868 0.013 0.000 0.874 14 T HN 0.846 nan 8.240 nan 0.000 0.494 15 H N 0.808 119.784 119.070 -0.158 0.000 2.547 15 H HA 0.644 5.197 4.556 -0.006 0.000 0.274 15 H C 0.401 175.508 175.328 -0.369 0.000 1.024 15 H CA 0.084 56.015 56.048 -0.196 0.000 1.155 15 H CB -0.466 29.294 29.762 -0.003 0.000 1.344 15 H HN 0.577 nan 8.280 nan 0.000 0.598 16 A N 0.433 122.809 122.820 -0.740 0.000 2.386 16 A HA 0.546 4.863 4.320 -0.005 0.000 0.308 16 A C -1.229 175.906 177.584 -0.750 0.000 1.128 16 A CA -0.858 50.828 52.037 -0.585 0.000 0.789 16 A CB 0.927 19.828 19.000 -0.166 0.000 1.325 16 A HN 0.274 nan 8.150 nan 0.000 0.437 17 Y N -0.432 119.934 120.300 0.110 0.000 2.666 17 Y HA 0.343 4.890 4.550 -0.004 0.000 0.260 17 Y C 0.637 176.556 175.900 0.032 0.000 1.089 17 Y CA -0.101 58.046 58.100 0.078 0.000 1.246 17 Y CB 0.695 39.212 38.460 0.096 0.000 1.353 17 Y HN 0.417 nan 8.280 nan 0.000 0.558 18 S N 0.220 115.984 115.700 0.106 0.000 2.566 18 S HA 0.608 5.075 4.470 -0.005 0.000 0.298 18 S C 0.114 174.725 174.600 0.018 0.000 1.083 18 S CA -0.697 57.467 58.200 -0.060 0.000 0.978 18 S CB 1.810 64.763 63.200 -0.412 0.000 1.073 18 S HN 0.269 nan 8.310 nan 0.000 0.491 19 T N -0.381 114.155 114.554 -0.030 0.000 2.910 19 T HA 0.476 4.822 4.350 -0.005 0.000 0.279 19 T C 1.207 175.974 174.700 0.111 0.000 0.989 19 T CA -0.753 61.379 62.100 0.053 0.000 0.968 19 T CB 0.368 69.238 68.868 0.003 0.000 1.135 19 T HN 0.283 nan 8.240 nan 0.000 0.562 20 L N 1.364 122.630 121.223 0.072 0.000 2.012 20 L HA -0.077 4.259 4.340 -0.005 0.000 0.210 20 L C 2.734 179.599 176.870 -0.009 0.000 1.073 20 L CA 2.799 57.641 54.840 0.003 0.000 0.748 20 L CB -1.288 40.569 42.059 -0.337 0.000 0.891 20 L HN 0.945 nan 8.230 nan 0.000 0.431 21 S N -1.645 114.017 115.700 -0.064 0.000 2.399 21 S HA -0.192 4.274 4.470 -0.005 0.000 0.231 21 S C 1.731 176.270 174.600 -0.102 0.000 1.022 21 S CA 1.143 59.301 58.200 -0.071 0.000 0.983 21 S CB -0.826 62.333 63.200 -0.070 0.000 0.803 21 S HN 0.557 nan 8.310 nan 0.000 0.480 22 D N 0.803 121.109 120.400 -0.156 0.000 2.097 22 D HA -0.055 4.582 4.640 -0.005 0.000 0.195 22 D C 1.725 177.791 176.300 -0.390 0.000 0.989 22 D CA 1.280 55.100 54.000 -0.300 0.000 0.827 22 D CB -0.517 40.032 40.800 -0.419 0.000 0.966 22 D HN 0.496 nan 8.370 nan 0.000 0.456 23 Y N 1.196 121.351 120.300 -0.242 0.000 2.181 23 Y HA -0.102 4.445 4.550 -0.005 0.000 0.288 23 Y C 2.503 178.104 175.900 -0.499 0.000 1.146 23 Y CA 0.497 58.349 58.100 -0.414 0.000 1.164 23 Y CB -0.541 37.655 38.460 -0.440 0.000 0.982 23 Y HN -0.036 nan 8.280 nan 0.000 0.515 24 I N -0.528 119.982 120.570 -0.100 0.000 2.163 24 I HA -0.383 3.784 4.170 -0.005 0.000 0.243 24 I C 2.583 178.654 176.117 -0.076 0.000 1.085 24 I CA 1.394 62.686 61.300 -0.014 0.000 1.347 24 I CB -0.685 37.358 38.000 0.071 0.000 1.044 24 I HN 0.202 nan 8.210 nan 0.000 0.408 25 A N -0.042 122.713 122.820 -0.109 0.000 1.902 25 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 25 A C 2.235 179.740 177.584 -0.132 0.000 1.181 25 A CA 1.963 53.936 52.037 -0.106 0.000 0.623 25 A CB -0.604 18.326 19.000 -0.118 0.000 0.818 25 A HN 0.436 nan 8.150 nan 0.000 0.443 26 Q N -0.258 119.421 119.800 -0.201 0.000 2.123 26 Q HA 0.046 4.383 4.340 -0.005 0.000 0.199 26 Q C 2.044 177.953 176.000 -0.151 0.000 0.966 26 Q CA 1.892 57.574 55.803 -0.200 0.000 0.845 26 Q CB -0.576 27.991 28.738 -0.286 0.000 0.907 26 Q HN 0.539 nan 8.270 nan 0.000 0.439 27 A N 0.852 123.563 122.820 -0.182 0.000 1.892 27 A HA -0.284 4.033 4.320 -0.005 0.000 0.218 27 A C 2.080 179.637 177.584 -0.045 0.000 1.188 27 A CA 1.982 53.946 52.037 -0.122 0.000 0.631 27 A CB -0.727 18.198 19.000 -0.124 0.000 0.822 27 A HN 0.434 nan 8.150 nan 0.000 0.447 28 K N -0.578 119.801 120.400 -0.035 0.000 2.032 28 K HA -0.268 4.049 4.320 -0.005 0.000 0.209 28 K C 2.386 178.973 176.600 -0.022 0.000 1.048 28 K CA 1.927 58.206 56.287 -0.014 0.000 0.927 28 K CB -0.218 32.276 32.500 -0.011 0.000 0.712 28 K HN 0.687 nan 8.250 nan 0.000 0.441 29 Q N 0.348 120.124 119.800 -0.040 0.000 2.170 29 Q HA -0.144 4.193 4.340 -0.005 0.000 0.203 29 Q C 1.076 177.058 176.000 -0.030 0.000 0.976 29 Q CA 1.416 57.198 55.803 -0.035 0.000 0.858 29 Q CB 0.213 28.924 28.738 -0.046 0.000 0.907 29 Q HN 0.173 nan 8.270 nan 0.000 0.433 30 K N -0.975 119.402 120.400 -0.038 0.000 2.374 30 K HA 0.124 4.441 4.320 -0.005 0.000 0.196 30 K C 0.667 177.256 176.600 -0.019 0.000 1.023 30 K CA 0.580 56.846 56.287 -0.034 0.000 1.103 30 K CB 0.844 33.313 32.500 -0.051 0.000 0.848 30 K HN 0.431 nan 8.250 nan 0.000 0.528 31 G N 2.425 111.220 108.800 -0.009 0.000 2.147 31 G HA2 -0.260 3.696 3.960 -0.005 0.000 0.244 31 G HA3 -0.260 3.696 3.960 -0.005 0.000 0.244 31 G C 0.103 175.017 174.900 0.023 0.000 1.005 31 G CA -0.125 44.979 45.100 0.006 0.000 0.713 31 G HN 0.267 nan 8.290 nan 0.000 0.515 32 I N 0.446 121.030 120.570 0.025 0.000 2.452 32 I HA 0.177 4.344 4.170 -0.005 0.000 0.287 32 I C 1.479 177.646 176.117 0.084 0.000 1.079 32 I CA -0.327 61.010 61.300 0.062 0.000 1.387 32 I CB 0.968 39.002 38.000 0.055 0.000 1.404 32 I HN -0.095 nan 8.210 nan 0.000 0.522 33 K N 5.397 125.842 120.400 0.074 0.000 2.356 33 K HA 0.281 4.598 4.320 -0.005 0.000 0.195 33 K C -0.307 176.299 176.600 0.009 0.000 1.037 33 K CA 0.347 56.659 56.287 0.042 0.000 1.014 33 K CB 0.355 32.863 32.500 0.014 0.000 0.815 33 K HN 0.382 nan 8.250 nan 0.000 0.507 34 L N 0.634 121.882 121.223 0.041 0.000 2.526 34 L HA 0.389 4.726 4.340 -0.005 0.000 0.263 34 L C -1.712 175.225 176.870 0.110 0.000 0.943 34 L CA -0.894 53.908 54.840 -0.062 0.000 0.859 34 L CB 1.447 43.391 42.059 -0.192 0.000 1.313 34 L HN 0.064 nan 8.230 nan 0.000 0.406 35 F N 3.083 123.000 119.950 -0.056 0.000 2.626 35 F HA 0.998 5.523 4.527 -0.005 0.000 0.311 35 F C -0.990 174.809 175.800 -0.002 0.000 1.088 35 F CA -0.687 57.304 58.000 -0.014 0.000 0.949 35 F CB 1.439 40.438 39.000 -0.001 0.000 1.322 35 F HN 0.672 nan 8.300 nan 0.000 0.461 36 A N 3.103 125.984 122.820 0.103 0.000 2.342 36 A HA 0.779 5.095 4.320 -0.005 0.000 0.323 36 A C -1.163 176.491 177.584 0.117 0.000 1.125 36 A CA -0.760 51.291 52.037 0.024 0.000 0.785 36 A CB 0.840 19.845 19.000 0.008 0.000 1.221 36 A HN 0.644 nan 8.150 nan 0.000 0.463 37 I N 2.540 123.190 120.570 0.133 0.000 2.365 37 I HA 0.345 4.512 4.170 -0.005 0.000 0.291 37 I C 0.586 176.720 176.117 0.030 0.000 1.004 37 I CA 0.210 61.571 61.300 0.102 0.000 1.311 37 I CB 0.854 39.060 38.000 0.343 0.000 1.401 37 I HN 0.711 nan 8.210 nan 0.000 0.491 38 T N 1.006 115.498 114.554 -0.105 0.000 3.410 38 T HA 0.329 4.676 4.350 -0.005 0.000 0.328 38 T C -0.133 174.400 174.700 -0.278 0.000 1.567 38 T CA -0.897 61.118 62.100 -0.143 0.000 1.626 38 T CB 0.125 68.849 68.868 -0.239 0.000 0.939 38 T HN 0.335 nan 8.240 nan 0.000 0.656 39 D N 2.229 122.641 120.400 0.019 0.000 2.382 39 D HA 0.055 4.692 4.640 -0.005 0.000 0.240 39 D C 0.566 177.021 176.300 0.259 0.000 1.146 39 D CA 0.097 54.146 54.000 0.081 0.000 0.897 39 D CB 0.580 41.469 40.800 0.149 0.000 1.197 39 D HN 0.481 nan 8.370 nan 0.000 0.432 40 H N 0.220 119.517 119.070 0.377 0.000 3.001 40 H HA 0.109 4.662 4.556 -0.006 0.000 0.334 40 H C 0.990 176.462 175.328 0.239 0.000 1.034 40 H CA 0.195 56.388 56.048 0.241 0.000 1.420 40 H CB 0.245 30.108 29.762 0.168 0.000 1.405 40 H HN 0.336 nan 8.280 nan 0.000 0.593 41 G N 3.429 112.325 108.800 0.161 0.000 2.614 41 G HA2 0.017 3.973 3.960 -0.005 0.000 0.239 41 G HA3 0.017 3.973 3.960 -0.005 0.000 0.239 41 G C -1.315 173.643 174.900 0.096 0.000 1.240 41 G CA -0.970 44.113 45.100 -0.028 0.000 0.842 41 G HN 0.447 nan 8.290 nan 0.000 0.584 42 P HA -0.018 nan 4.420 nan 0.000 0.230 42 P C 0.528 177.847 177.300 0.031 0.000 1.158 42 P CA 0.765 63.929 63.100 0.106 0.000 0.769 42 P CB 0.420 32.175 31.700 0.091 0.000 0.807 43 D N -1.016 119.388 120.400 0.007 0.000 2.317 43 D HA 0.020 4.657 4.640 -0.005 0.000 0.211 43 D C 1.169 177.486 176.300 0.029 0.000 0.966 43 D CA 0.448 54.452 54.000 0.006 0.000 0.876 43 D CB -0.360 40.444 40.800 0.007 0.000 0.927 43 D HN 0.224 nan 8.370 nan 0.000 0.519 44 M N 0.808 120.432 119.600 0.041 0.000 2.228 44 M HA 0.052 4.529 4.480 -0.005 0.000 0.326 44 M C 0.141 176.460 176.300 0.032 0.000 1.122 44 M CA -0.126 55.192 55.300 0.030 0.000 1.161 44 M CB 0.950 33.537 32.600 -0.022 0.000 1.437 44 M HN -0.221 nan 8.290 nan 0.000 0.465 45 E N 1.316 121.529 120.200 0.021 0.000 2.398 45 E HA -0.048 4.299 4.350 -0.005 0.000 0.263 45 E C -0.229 176.401 176.600 0.049 0.000 1.046 45 E CA 0.411 56.827 56.400 0.027 0.000 0.908 45 E CB 0.383 30.092 29.700 0.015 0.000 0.963 45 E HN 0.748 nan 8.360 nan 0.000 0.431 46 D N 0.316 120.757 120.400 0.068 0.000 2.870 46 D HA -0.210 4.427 4.640 -0.005 0.000 0.228 46 D C -1.394 174.991 176.300 0.143 0.000 1.147 46 D CA 1.035 55.102 54.000 0.112 0.000 0.757 46 D CB -0.814 40.089 40.800 0.172 0.000 1.091 46 D HN 0.462 nan 8.370 nan 0.000 0.429 47 A N -0.205 122.683 122.820 0.114 0.000 2.330 47 A HA 0.836 5.153 4.320 -0.005 0.000 0.329 47 A C -2.272 175.364 177.584 0.086 0.000 1.135 47 A CA -1.009 51.114 52.037 0.145 0.000 0.817 47 A CB 1.309 20.415 19.000 0.177 0.000 1.269 47 A HN 0.150 nan 8.150 nan 0.000 0.469 48 P HA 0.093 nan 4.420 nan 0.000 0.275 48 P C -0.429 176.948 177.300 0.128 0.000 1.266 48 P CA -0.231 62.856 63.100 -0.021 0.000 0.793 48 P CB 0.257 31.735 31.700 -0.370 0.000 1.074 49 H N 0.470 119.554 119.070 0.024 0.000 2.852 49 H HA -0.053 4.500 4.556 -0.005 0.000 0.362 49 H C 1.598 177.018 175.328 0.153 0.000 1.122 49 H CA 0.787 56.852 56.048 0.027 0.000 1.419 49 H CB 0.569 30.280 29.762 -0.085 0.000 1.401 49 H HN 0.621 nan 8.280 nan 0.000 0.609 50 H N 2.078 121.090 119.070 -0.095 0.000 2.422 50 H HA -0.147 4.406 4.556 -0.005 0.000 0.298 50 H C 1.356 176.969 175.328 0.474 0.000 1.098 50 H CA 1.301 57.479 56.048 0.216 0.000 1.315 50 H CB -0.202 29.553 29.762 -0.012 0.000 1.382 50 H HN 0.499 nan 8.280 nan 0.000 0.523 51 W N 1.355 122.703 121.300 0.080 0.000 2.364 51 W HA -0.136 4.521 4.660 -0.006 0.000 0.281 51 W C 2.272 178.779 176.519 -0.020 0.000 1.219 51 W CA 1.410 58.726 57.345 -0.049 0.000 1.220 51 W CB -1.252 28.108 29.460 -0.167 0.000 1.127 51 W HN 0.509 nan 8.180 nan 0.000 0.556 52 H N -0.970 118.165 119.070 0.108 0.000 2.394 52 H HA -0.226 4.327 4.556 -0.005 0.000 0.297 52 H C 1.804 176.912 175.328 -0.366 0.000 1.113 52 H CA 2.539 58.471 56.048 -0.192 0.000 1.277 52 H CB -0.602 28.907 29.762 -0.421 0.000 1.370 52 H HN 0.036 nan 8.280 nan 0.000 0.506 53 F N -0.706 119.243 119.950 -0.002 0.000 2.220 53 F HA 0.084 4.607 4.527 -0.005 0.000 0.290 53 F C 2.450 178.151 175.800 -0.165 0.000 1.080 53 F CA 0.599 58.510 58.000 -0.148 0.000 1.318 53 F CB -0.381 38.587 39.000 -0.053 0.000 1.063 53 F HN 0.094 nan 8.300 nan 0.000 0.498 54 I N 0.367 121.015 120.570 0.131 0.000 2.208 54 I HA -0.336 3.831 4.170 -0.005 0.000 0.245 54 I C 1.843 177.913 176.117 -0.079 0.000 1.097 54 I CA 1.535 62.862 61.300 0.045 0.000 1.363 54 I CB -0.496 37.571 38.000 0.113 0.000 1.051 54 I HN 0.127 nan 8.210 nan 0.000 0.413 55 N N 0.397 119.027 118.700 -0.116 0.000 2.521 55 N HA -0.001 4.735 4.740 -0.005 0.000 0.188 55 N C 1.611 176.946 175.510 -0.291 0.000 1.146 55 N CA 0.513 53.463 53.050 -0.167 0.000 0.893 55 N CB -0.101 38.314 38.487 -0.120 0.000 0.975 55 N HN 0.276 nan 8.380 nan 0.000 0.451 56 M N -0.000 119.307 119.600 -0.488 0.000 2.460 56 M HA -0.106 4.371 4.480 -0.005 0.000 0.263 56 M C 1.741 177.656 176.300 -0.642 0.000 1.071 56 M CA 0.838 55.558 55.300 -0.966 0.000 1.096 56 M CB -0.008 31.863 32.600 -1.214 0.000 1.408 56 M HN 0.208 nan 8.290 nan 0.000 0.463 57 R N 1.577 121.881 120.500 -0.327 0.000 2.241 57 R HA -0.135 4.202 4.340 -0.005 0.000 0.224 57 R C 1.620 177.861 176.300 -0.099 0.000 1.101 57 R CA 1.390 57.380 56.100 -0.183 0.000 0.995 57 R CB -1.197 29.030 30.300 -0.122 0.000 0.870 57 R HN 0.602 nan 8.270 nan 0.000 0.463 58 I N -3.458 117.070 120.570 -0.071 0.000 3.251 58 I HA 0.170 4.336 4.170 -0.005 0.000 0.277 58 I C -0.009 176.215 176.117 0.178 0.000 1.268 58 I CA -0.595 60.729 61.300 0.041 0.000 1.449 58 I CB -0.168 37.862 38.000 0.049 0.000 1.083 58 I HN -0.077 nan 8.210 nan 0.000 0.464 59 W N 4.344 125.611 121.300 -0.056 0.000 2.170 59 W HA 0.283 4.940 4.660 -0.005 0.000 0.342 59 W C -1.800 174.695 176.519 -0.040 0.000 1.294 59 W CA -2.168 55.151 57.345 -0.045 0.000 1.246 59 W CB -0.551 28.878 29.460 -0.051 0.000 1.156 59 W HN 0.037 nan 8.180 nan 0.000 0.572 60 P HA 0.088 nan 4.420 nan 0.000 0.271 60 P C 0.725 178.087 177.300 0.103 0.000 1.218 60 P CA -0.028 63.120 63.100 0.081 0.000 0.780 60 P CB 1.067 32.788 31.700 0.035 0.000 0.901 61 R N 0.839 121.375 120.500 0.060 0.000 2.075 61 R HA 0.130 4.467 4.340 -0.005 0.000 0.226 61 R C 0.223 176.657 176.300 0.223 0.000 1.114 61 R CA 0.832 56.980 56.100 0.080 0.000 0.972 61 R CB -0.372 29.848 30.300 -0.133 0.000 0.869 61 R HN 0.346 nan 8.270 nan 0.000 0.437 62 V N 1.450 121.453 119.914 0.147 0.000 2.525 62 V HA 0.323 4.439 4.120 -0.005 0.000 0.299 62 V C -0.633 175.513 176.094 0.088 0.000 1.034 62 V CA -0.781 61.610 62.300 0.153 0.000 0.863 62 V CB 2.464 34.386 31.823 0.165 0.000 0.999 62 V HN -0.239 nan 8.190 nan 0.000 0.423 63 V N 3.523 123.486 119.914 0.082 0.000 2.444 63 V HA 0.491 4.607 4.120 -0.005 0.000 0.294 63 V C -0.017 176.114 176.094 0.061 0.000 1.022 63 V CA -0.578 61.757 62.300 0.058 0.000 0.850 63 V CB 1.539 33.390 31.823 0.046 0.000 0.992 63 V HN 0.970 nan 8.190 nan 0.000 0.426 64 D N 4.226 124.652 120.400 0.043 0.000 2.708 64 D HA -0.195 4.442 4.640 -0.005 0.000 0.236 64 D C 1.349 177.675 176.300 0.044 0.000 1.146 64 D CA 1.802 55.824 54.000 0.036 0.000 0.662 64 D CB -1.081 39.736 40.800 0.028 0.000 1.059 64 D HN 1.445 nan 8.370 nan 0.000 0.428 65 G N -2.359 106.472 108.800 0.051 0.000 2.184 65 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.264 65 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.264 65 G C 0.380 175.315 174.900 0.058 0.000 0.975 65 G CA 0.352 45.483 45.100 0.051 0.000 0.642 65 G HN 0.654 nan 8.290 nan 0.000 0.536 66 V N 1.030 120.991 119.914 0.079 0.000 2.427 66 V HA 0.731 4.848 4.120 -0.005 0.000 0.286 66 V C 1.073 177.210 176.094 0.071 0.000 1.034 66 V CA -0.189 62.169 62.300 0.098 0.000 0.893 66 V CB 1.498 33.435 31.823 0.191 0.000 0.982 66 V HN 0.704 nan 8.190 nan 0.000 0.452 67 G N 4.371 113.139 108.800 -0.053 0.000 2.395 67 G HA2 0.656 4.613 3.960 -0.005 0.000 0.283 67 G HA3 0.656 4.613 3.960 -0.005 0.000 0.283 67 G C -0.718 174.005 174.900 -0.296 0.000 1.178 67 G CA -0.418 44.572 45.100 -0.185 0.000 0.837 67 G HN 0.647 nan 8.290 nan 0.000 0.518 68 I N 1.977 122.500 120.570 -0.079 0.000 2.439 68 I HA 0.249 4.415 4.170 -0.005 0.000 0.283 68 I C -0.288 175.854 176.117 0.042 0.000 1.023 68 I CA -0.452 60.651 61.300 -0.328 0.000 1.100 68 I CB 1.835 39.698 38.000 -0.229 0.000 1.238 68 I HN 0.132 nan 8.210 nan 0.000 0.445 69 L N 6.294 127.459 121.223 -0.097 0.000 2.350 69 L HA 0.472 4.809 4.340 -0.005 0.000 0.275 69 L C 0.173 177.062 176.870 0.032 0.000 1.099 69 L CA -0.573 54.290 54.840 0.038 0.000 0.808 69 L CB 0.854 42.903 42.059 -0.016 0.000 1.149 69 L HN 0.515 nan 8.230 nan 0.000 0.442 70 R N 2.113 122.605 120.500 -0.014 0.000 2.198 70 R HA 0.559 4.896 4.340 -0.005 0.000 0.339 70 R C 0.058 176.306 176.300 -0.087 0.000 1.020 70 R CA -0.296 55.710 56.100 -0.157 0.000 0.864 70 R CB 1.190 31.321 30.300 -0.282 0.000 1.105 70 R HN 0.759 nan 8.270 nan 0.000 0.463 71 G N 1.974 110.743 108.800 -0.052 0.000 2.818 71 G HA2 0.731 4.688 3.960 -0.005 0.000 0.286 71 G HA3 0.731 4.688 3.960 -0.005 0.000 0.286 71 G C -1.447 173.484 174.900 0.053 0.000 1.364 71 G CA -0.642 44.454 45.100 -0.007 0.000 0.938 71 G HN 0.496 nan 8.290 nan 0.000 0.490 72 I N -0.885 119.673 120.570 -0.020 0.000 2.722 72 I HA 0.480 4.646 4.170 -0.005 0.000 0.295 72 I C -1.159 174.871 176.117 -0.144 0.000 1.161 72 I CA -0.775 60.485 61.300 -0.068 0.000 1.032 72 I CB 2.538 40.281 38.000 -0.428 0.000 1.244 72 I HN 0.555 nan 8.210 nan 0.000 0.421 73 E N 6.632 126.747 120.200 -0.140 0.000 2.042 73 E HA 0.542 4.889 4.350 -0.005 0.000 0.260 73 E C -0.639 175.910 176.600 -0.086 0.000 0.975 73 E CA -0.481 55.825 56.400 -0.158 0.000 0.799 73 E CB 1.033 30.632 29.700 -0.170 0.000 1.131 73 E HN 0.680 nan 8.360 nan 0.000 0.423 74 A N 4.511 127.247 122.820 -0.140 0.000 2.313 74 A HA 0.284 4.600 4.320 -0.005 0.000 0.261 74 A C -0.053 177.508 177.584 -0.038 0.000 1.090 74 A CA -0.559 51.388 52.037 -0.150 0.000 0.807 74 A CB 0.490 19.364 19.000 -0.209 0.000 1.055 74 A HN 0.718 nan 8.150 nan 0.000 0.492 75 N N 0.835 119.529 118.700 -0.010 0.000 2.419 75 N HA 0.309 5.046 4.740 -0.005 0.000 0.277 75 N C -0.686 174.837 175.510 0.023 0.000 1.006 75 N CA -0.174 52.926 53.050 0.083 0.000 0.923 75 N CB 1.426 39.995 38.487 0.136 0.000 1.140 75 N HN 0.547 nan 8.380 nan 0.000 0.488 76 I N 2.293 122.845 120.570 -0.030 0.000 2.598 76 I HA -0.059 4.108 4.170 -0.005 0.000 0.284 76 I C 1.506 177.713 176.117 0.151 0.000 1.140 76 I CA 0.470 61.732 61.300 -0.064 0.000 1.420 76 I CB 0.612 38.412 38.000 -0.334 0.000 1.387 76 I HN 0.391 nan 8.210 nan 0.000 0.553 77 K N 4.231 124.732 120.400 0.169 0.000 2.308 77 K HA 0.099 4.415 4.320 -0.005 0.000 0.197 77 K C -0.196 176.635 176.600 0.384 0.000 1.049 77 K CA 0.367 56.799 56.287 0.241 0.000 0.991 77 K CB 0.207 32.775 32.500 0.114 0.000 0.836 77 K HN 0.799 nan 8.250 nan 0.000 0.500 78 N N -2.678 116.255 118.700 0.389 0.000 3.179 78 N HA -0.031 4.706 4.740 -0.005 0.000 0.250 78 N C 0.292 176.029 175.510 0.379 0.000 1.507 78 N CA -0.537 52.753 53.050 0.401 0.000 0.883 78 N CB 0.815 39.403 38.487 0.167 0.000 1.435 78 N HN -0.207 nan 8.380 nan 0.000 0.532 79 V N -3.720 116.376 119.914 0.303 0.000 3.444 79 V HA 0.114 4.231 4.120 -0.005 0.000 0.271 79 V C 0.146 176.310 176.094 0.117 0.000 1.188 79 V CA 1.403 63.837 62.300 0.223 0.000 1.168 79 V CB -0.736 31.187 31.823 0.168 0.000 0.810 79 V HN 0.586 nan 8.190 nan 0.000 0.500 80 D N 1.294 121.749 120.400 0.091 0.000 2.340 80 D HA 0.231 4.868 4.640 -0.005 0.000 0.220 80 D C 1.855 178.167 176.300 0.021 0.000 1.039 80 D CA 1.085 55.112 54.000 0.045 0.000 0.866 80 D CB 0.506 41.326 40.800 0.034 0.000 0.913 80 D HN 0.745 nan 8.370 nan 0.000 0.523 81 G N 1.461 110.278 108.800 0.028 0.000 2.136 81 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.242 81 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.242 81 G C 0.046 174.933 174.900 -0.021 0.000 0.989 81 G CA -0.162 44.925 45.100 -0.022 0.000 0.682 81 G HN 0.344 nan 8.290 nan 0.000 0.522 82 E N -0.054 120.154 120.200 0.013 0.000 2.373 82 E HA 0.592 4.939 4.350 -0.005 0.000 0.263 82 E C 0.981 177.584 176.600 0.005 0.000 1.073 82 E CA 0.163 56.571 56.400 0.012 0.000 0.894 82 E CB 1.100 30.813 29.700 0.022 0.000 1.008 82 E HN 0.706 nan 8.360 nan 0.000 0.420 83 I N -1.501 119.065 120.570 -0.006 0.000 3.002 83 I HA 0.325 4.492 4.170 -0.005 0.000 0.310 83 I C -0.464 175.610 176.117 -0.071 0.000 1.087 83 I CA -1.197 60.080 61.300 -0.040 0.000 1.017 83 I CB 1.967 39.927 38.000 -0.067 0.000 1.226 83 I HN 0.283 nan 8.210 nan 0.000 0.443 84 D N 2.667 123.005 120.400 -0.103 0.000 2.994 84 D HA 0.155 4.791 4.640 -0.005 0.000 0.240 84 D C -0.560 175.586 176.300 -0.257 0.000 1.195 84 D CA -0.142 53.775 54.000 -0.139 0.000 0.957 84 D CB 0.063 40.804 40.800 -0.099 0.000 1.105 84 D HN 0.547 nan 8.370 nan 0.000 0.477 85 C N 1.730 120.834 119.300 -0.327 0.000 2.397 85 C HA 0.623 5.080 4.460 -0.005 0.000 0.325 85 C C 0.348 175.036 174.990 -0.502 0.000 1.201 85 C CA -0.434 58.242 59.018 -0.570 0.000 1.377 85 C CB 0.198 27.386 27.740 -0.920 0.000 2.038 85 C HN 0.549 nan 8.230 nan 0.000 0.457 86 S N 4.029 119.528 115.700 -0.334 0.000 2.645 86 S HA 0.503 4.970 4.470 -0.005 0.000 0.266 86 S C 1.331 175.943 174.600 0.019 0.000 1.258 86 S CA 0.316 58.451 58.200 -0.109 0.000 0.990 86 S CB 1.269 64.435 63.200 -0.057 0.000 0.967 86 S HN 1.243 nan 8.310 nan 0.000 0.556 87 G N 0.640 109.542 108.800 0.169 0.000 2.440 87 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.218 87 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.218 87 G C 1.316 176.320 174.900 0.174 0.000 1.154 87 G CA 0.623 45.869 45.100 0.243 0.000 0.767 87 G HN 0.733 nan 8.290 nan 0.000 0.552 88 K N -0.476 119.991 120.400 0.112 0.000 2.155 88 K HA 0.100 4.417 4.320 -0.005 0.000 0.203 88 K C 2.671 179.324 176.600 0.088 0.000 1.052 88 K CA 0.842 57.191 56.287 0.104 0.000 0.948 88 K CB -0.174 32.404 32.500 0.129 0.000 0.728 88 K HN 0.349 nan 8.250 nan 0.000 0.448 89 M N -0.321 119.304 119.600 0.042 0.000 2.099 89 M HA -0.113 4.364 4.480 -0.005 0.000 0.262 89 M C 1.812 178.075 176.300 -0.061 0.000 1.067 89 M CA 1.575 56.857 55.300 -0.030 0.000 1.124 89 M CB -0.393 32.112 32.600 -0.159 0.000 1.353 89 M HN -0.024 nan 8.290 nan 0.000 0.410 90 F N 1.363 121.297 119.950 -0.028 0.000 2.120 90 F HA -0.268 4.256 4.527 -0.005 0.000 0.300 90 F C 2.184 177.965 175.800 -0.032 0.000 1.095 90 F CA 1.560 59.534 58.000 -0.043 0.000 1.249 90 F CB -0.854 38.115 39.000 -0.052 0.000 0.995 90 F HN 0.196 nan 8.300 nan 0.000 0.480 91 D N -0.880 119.619 120.400 0.166 0.000 2.218 91 D HA -0.108 4.529 4.640 -0.005 0.000 0.204 91 D C 2.259 178.577 176.300 0.030 0.000 0.976 91 D CA 1.211 55.259 54.000 0.080 0.000 0.853 91 D CB -0.310 40.525 40.800 0.058 0.000 0.939 91 D HN 0.163 nan 8.370 nan 0.000 0.481 92 S N -0.454 115.256 115.700 0.016 0.000 2.501 92 S HA 0.124 4.590 4.470 -0.005 0.000 0.220 92 S C 0.959 175.522 174.600 -0.061 0.000 0.997 92 S CA 0.011 58.187 58.200 -0.039 0.000 0.919 92 S CB 0.571 63.736 63.200 -0.057 0.000 0.778 92 S HN 0.136 nan 8.310 nan 0.000 0.523 93 L N 1.053 122.268 121.223 -0.013 0.000 2.334 93 L HA 0.437 4.774 4.340 -0.005 0.000 0.272 93 L C 0.368 177.252 176.870 0.023 0.000 1.020 93 L CA -0.640 54.189 54.840 -0.018 0.000 0.812 93 L CB 1.211 43.267 42.059 -0.004 0.000 1.264 93 L HN -0.036 nan 8.230 nan 0.000 0.439 94 D N 0.860 121.264 120.400 0.006 0.000 2.323 94 D HA 0.130 4.767 4.640 -0.005 0.000 0.218 94 D C -0.092 176.226 176.300 0.030 0.000 0.973 94 D CA 0.812 54.819 54.000 0.011 0.000 0.890 94 D CB 0.888 41.687 40.800 -0.002 0.000 1.011 94 D HN 0.087 nan 8.370 nan 0.000 0.499 95 L N 1.457 122.712 121.223 0.054 0.000 2.381 95 L HA 0.354 4.690 4.340 -0.005 0.000 0.274 95 L C -1.587 175.395 176.870 0.186 0.000 0.988 95 L CA -0.530 54.366 54.840 0.093 0.000 0.824 95 L CB 1.965 44.024 42.059 0.001 0.000 1.263 95 L HN -0.218 nan 8.230 nan 0.000 0.410 96 I N 6.881 127.703 120.570 0.419 0.000 2.390 96 I HA 0.369 4.535 4.170 -0.005 0.000 0.283 96 I C -0.136 176.007 176.117 0.043 0.000 1.016 96 I CA -0.235 61.140 61.300 0.126 0.000 1.151 96 I CB 1.013 39.044 38.000 0.052 0.000 1.293 96 I HN 0.544 nan 8.210 nan 0.000 0.458 97 I N 4.716 125.252 120.570 -0.057 0.000 2.498 97 I HA 0.696 4.863 4.170 -0.005 0.000 0.301 97 I C 0.338 176.363 176.117 -0.153 0.000 0.984 97 I CA -0.571 60.655 61.300 -0.125 0.000 1.204 97 I CB 2.076 39.938 38.000 -0.230 0.000 1.362 97 I HN 0.619 nan 8.210 nan 0.000 0.471 98 A N 3.660 126.376 122.820 -0.174 0.000 2.475 98 A HA 0.938 5.255 4.320 -0.005 0.000 0.301 98 A C -0.463 176.962 177.584 -0.266 0.000 1.059 98 A CA -0.440 51.486 52.037 -0.185 0.000 0.710 98 A CB 1.906 20.794 19.000 -0.186 0.000 1.288 98 A HN 0.882 nan 8.150 nan 0.000 0.408 99 G N -0.305 108.352 108.800 -0.239 0.000 2.649 99 G HA2 0.587 4.543 3.960 -0.005 0.000 0.290 99 G HA3 0.587 4.543 3.960 -0.005 0.000 0.290 99 G C -1.483 173.158 174.900 -0.431 0.000 1.426 99 G CA -0.634 44.198 45.100 -0.446 0.000 0.794 99 G HN 0.406 nan 8.290 nan 0.000 0.483 100 F N 0.822 120.451 119.950 -0.536 0.000 2.467 100 F HA 0.517 5.040 4.527 -0.006 0.000 0.362 100 F C 0.531 175.900 175.800 -0.718 0.000 1.090 100 F CA -0.078 57.513 58.000 -0.681 0.000 1.202 100 F CB 0.977 39.132 39.000 -1.408 0.000 1.113 100 F HN 0.244 nan 8.300 nan 0.000 0.541 101 H N 0.848 120.027 119.070 0.182 0.000 2.759 101 H HA 0.203 4.756 4.556 -0.006 0.000 0.354 101 H C 0.816 176.315 175.328 0.285 0.000 1.074 101 H CA -0.613 55.557 56.048 0.204 0.000 1.226 101 H CB 1.602 31.412 29.762 0.080 0.000 1.648 101 H HN 0.529 nan 8.280 nan 0.000 0.529 102 E N 2.512 122.961 120.200 0.414 0.000 2.068 102 E HA -0.180 4.167 4.350 -0.005 0.000 0.207 102 E C -0.773 175.962 176.600 0.226 0.000 1.032 102 E CA 2.131 58.725 56.400 0.323 0.000 0.839 102 E CB -1.005 28.821 29.700 0.209 0.000 0.758 102 E HN 0.552 nan 8.360 nan 0.000 0.457 103 P HA -0.105 nan 4.420 nan 0.000 0.216 103 P C 1.707 179.079 177.300 0.120 0.000 1.150 103 P CA 1.042 64.208 63.100 0.110 0.000 0.837 103 P CB 0.005 31.752 31.700 0.078 0.000 0.786 104 V N -2.260 117.761 119.914 0.178 0.000 2.374 104 V HA 0.025 4.142 4.120 -0.005 0.000 0.241 104 V C 0.963 177.204 176.094 0.245 0.000 1.034 104 V CA 0.996 63.407 62.300 0.184 0.000 1.037 104 V CB -0.545 31.400 31.823 0.203 0.000 0.682 104 V HN -0.048 nan 8.190 nan 0.000 0.463 105 F N 0.891 120.941 119.950 0.167 0.000 2.500 105 F HA 0.742 5.265 4.527 -0.006 0.000 0.349 105 F C 0.244 176.159 175.800 0.191 0.000 1.127 105 F CA -1.293 56.804 58.000 0.163 0.000 0.998 105 F CB 0.610 39.756 39.000 0.244 0.000 1.237 105 F HN 0.038 nan 8.300 nan 0.000 0.439 106 A N 7.253 130.116 122.820 0.072 0.000 2.445 106 A HA 0.519 4.836 4.320 -0.005 0.000 0.242 106 A C -2.428 175.221 177.584 0.108 0.000 1.075 106 A CA -1.301 50.785 52.037 0.083 0.000 0.777 106 A CB -0.499 18.479 19.000 -0.036 0.000 1.013 106 A HN 0.500 nan 8.150 nan 0.000 0.493 107 P HA 0.095 nan 4.420 nan 0.000 0.268 107 P C -0.321 176.930 177.300 -0.082 0.000 1.204 107 P CA 0.687 63.538 63.100 -0.414 0.000 0.768 107 P CB 0.533 31.782 31.700 -0.753 0.000 0.842 108 H N 0.812 119.822 119.070 -0.100 0.000 3.766 108 H HA 0.220 4.773 4.556 -0.005 0.000 0.346 108 H C -0.645 174.664 175.328 -0.033 0.000 1.689 108 H CA -0.617 55.391 56.048 -0.067 0.000 1.205 108 H CB 1.540 31.270 29.762 -0.054 0.000 1.575 108 H HN 0.325 nan 8.280 nan 0.000 0.704 109 D N 0.876 121.144 120.400 -0.221 0.000 2.449 109 D HA -0.042 4.594 4.640 -0.005 0.000 0.236 109 D C 1.362 177.701 176.300 0.065 0.000 1.149 109 D CA 0.409 54.360 54.000 -0.080 0.000 0.878 109 D CB 0.879 41.654 40.800 -0.043 0.000 1.198 109 D HN 0.443 nan 8.370 nan 0.000 0.446 110 K N 2.523 122.946 120.400 0.038 0.000 2.089 110 K HA -0.289 4.027 4.320 -0.005 0.000 0.210 110 K C 1.616 178.279 176.600 0.104 0.000 1.048 110 K CA 1.640 57.969 56.287 0.070 0.000 0.926 110 K CB -0.219 32.310 32.500 0.048 0.000 0.714 110 K HN 0.517 nan 8.250 nan 0.000 0.448 111 A N 0.223 123.104 122.820 0.101 0.000 1.968 111 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 111 A C 2.101 179.774 177.584 0.150 0.000 1.169 111 A CA 1.783 53.886 52.037 0.110 0.000 0.638 111 A CB -0.639 18.414 19.000 0.088 0.000 0.812 111 A HN 0.441 nan 8.150 nan 0.000 0.446 112 T N 1.057 115.731 114.554 0.200 0.000 2.674 112 T HA -0.132 4.215 4.350 -0.005 0.000 0.265 112 T C 1.828 176.712 174.700 0.307 0.000 1.039 112 T CA 1.550 63.804 62.100 0.257 0.000 1.150 112 T CB -0.389 68.678 68.868 0.333 0.000 0.864 112 T HN 0.509 nan 8.240 nan 0.000 0.427 113 N N 0.879 119.738 118.700 0.265 0.000 2.120 113 N HA -0.064 4.672 4.740 -0.005 0.000 0.188 113 N C 2.076 177.756 175.510 0.283 0.000 1.024 113 N CA 1.284 54.449 53.050 0.190 0.000 0.852 113 N CB -0.851 37.712 38.487 0.128 0.000 1.003 113 N HN 0.338 nan 8.380 nan 0.000 0.424 114 T N 1.051 115.728 114.554 0.204 0.000 2.737 114 T HA -0.167 4.180 4.350 -0.005 0.000 0.265 114 T C 1.983 176.761 174.700 0.131 0.000 1.038 114 T CA 1.319 63.512 62.100 0.156 0.000 1.144 114 T CB -0.210 68.728 68.868 0.116 0.000 0.866 114 T HN 0.289 nan 8.240 nan 0.000 0.434 115 Q N 0.891 120.773 119.800 0.137 0.000 2.050 115 Q HA -0.052 4.284 4.340 -0.005 0.000 0.202 115 Q C 2.359 178.423 176.000 0.107 0.000 0.980 115 Q CA 1.754 57.623 55.803 0.111 0.000 0.840 115 Q CB -0.469 28.338 28.738 0.116 0.000 0.898 115 Q HN 0.503 nan 8.270 nan 0.000 0.424 116 A N 0.514 123.434 122.820 0.166 0.000 1.883 116 A HA -0.238 4.079 4.320 -0.005 0.000 0.217 116 A C 2.149 179.716 177.584 -0.027 0.000 1.186 116 A CA 1.792 53.898 52.037 0.115 0.000 0.624 116 A CB -0.763 18.294 19.000 0.096 0.000 0.822 116 A HN 0.634 nan 8.150 nan 0.000 0.444 117 M N -0.558 119.029 119.600 -0.023 0.000 2.086 117 M HA -0.088 4.389 4.480 -0.005 0.000 0.261 117 M C 1.955 178.182 176.300 -0.121 0.000 1.067 117 M CA 1.771 56.947 55.300 -0.205 0.000 1.116 117 M CB -0.287 32.210 32.600 -0.173 0.000 1.348 117 M HN 0.438 nan 8.290 nan 0.000 0.407 118 I N 0.233 120.780 120.570 -0.038 0.000 2.286 118 I HA -0.247 3.919 4.170 -0.005 0.000 0.248 118 I C 2.584 178.660 176.117 -0.069 0.000 1.115 118 I CA 1.164 62.447 61.300 -0.030 0.000 1.392 118 I CB -0.671 37.340 38.000 0.018 0.000 1.065 118 I HN 0.386 nan 8.210 nan 0.000 0.418 119 A N 0.405 123.193 122.820 -0.054 0.000 1.933 119 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 119 A C 2.369 179.885 177.584 -0.113 0.000 1.175 119 A CA 2.335 54.330 52.037 -0.070 0.000 0.628 119 A CB -0.991 17.996 19.000 -0.022 0.000 0.814 119 A HN 0.372 nan 8.150 nan 0.000 0.444 120 T N 0.399 114.877 114.554 -0.126 0.000 2.674 120 T HA -0.125 4.222 4.350 -0.005 0.000 0.265 120 T C 1.803 176.403 174.700 -0.167 0.000 1.039 120 T CA 1.569 63.579 62.100 -0.151 0.000 1.150 120 T CB -0.440 68.305 68.868 -0.205 0.000 0.864 120 T HN 0.418 nan 8.240 nan 0.000 0.427 121 I N 1.422 121.893 120.570 -0.165 0.000 2.118 121 I HA -0.254 3.913 4.170 -0.005 0.000 0.241 121 I C 2.796 178.726 176.117 -0.312 0.000 1.070 121 I CA 1.476 62.683 61.300 -0.155 0.000 1.327 121 I CB -0.400 37.553 38.000 -0.078 0.000 1.034 121 I HN 0.203 nan 8.210 nan 0.000 0.405 122 A N 0.151 122.702 122.820 -0.447 0.000 2.119 122 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 122 A C 2.382 179.689 177.584 -0.461 0.000 1.153 122 A CA 1.469 52.997 52.037 -0.850 0.000 0.692 122 A CB -0.725 17.975 19.000 -0.499 0.000 0.799 122 A HN 0.554 nan 8.150 nan 0.000 0.458 123 S N -1.002 114.536 115.700 -0.270 0.000 2.440 123 S HA 0.151 4.618 4.470 -0.005 0.000 0.238 123 S C 1.732 176.228 174.600 -0.173 0.000 1.010 123 S CA 1.441 59.535 58.200 -0.177 0.000 0.972 123 S CB -0.845 62.276 63.200 -0.131 0.000 0.774 123 S HN 1.927 nan 8.310 nan 0.000 0.501 124 G N 1.573 110.261 108.800 -0.187 0.000 2.189 124 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.267 124 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.267 124 G C 0.680 175.451 174.900 -0.216 0.000 0.975 124 G CA 0.498 45.508 45.100 -0.150 0.000 0.644 124 G HN 0.580 nan 8.290 nan 0.000 0.537 125 N N -0.555 118.009 118.700 -0.226 0.000 2.353 125 N HA 0.201 4.937 4.740 -0.005 0.000 0.185 125 N C 0.472 175.830 175.510 -0.253 0.000 1.098 125 N CA 0.787 53.663 53.050 -0.291 0.000 0.872 125 N CB 0.833 39.214 38.487 -0.177 0.000 0.970 125 N HN 0.377 nan 8.380 nan 0.000 0.467 126 V N -0.031 119.730 119.914 -0.255 0.000 2.769 126 V HA 0.220 4.337 4.120 -0.005 0.000 0.312 126 V C 0.381 176.304 176.094 -0.284 0.000 1.061 126 V CA -0.589 61.562 62.300 -0.248 0.000 0.931 126 V CB 2.221 33.961 31.823 -0.139 0.000 1.010 126 V HN 0.118 nan 8.190 nan 0.000 0.433 127 H N 2.860 121.943 119.070 0.021 0.000 2.516 127 H HA 0.479 5.032 4.556 -0.005 0.000 0.284 127 H C -0.066 175.341 175.328 0.131 0.000 0.999 127 H CA 0.489 56.602 56.048 0.108 0.000 1.303 127 H CB 0.613 30.448 29.762 0.121 0.000 1.452 127 H HN 0.393 nan 8.280 nan 0.000 0.530 128 I N 1.324 121.963 120.570 0.115 0.000 2.656 128 I HA 0.184 4.351 4.170 -0.005 0.000 0.292 128 I C -1.189 174.882 176.117 -0.076 0.000 1.144 128 I CA -0.910 60.399 61.300 0.014 0.000 1.038 128 I CB 3.154 41.142 38.000 -0.019 0.000 1.244 128 I HN -0.017 nan 8.210 nan 0.000 0.420 129 I N 4.204 124.712 120.570 -0.103 0.000 2.331 129 I HA 0.237 4.404 4.170 -0.005 0.000 0.292 129 I C 0.612 176.599 176.117 -0.217 0.000 0.998 129 I CA -0.158 61.029 61.300 -0.188 0.000 1.267 129 I CB 1.461 39.350 38.000 -0.185 0.000 1.386 129 I HN 0.606 nan 8.210 nan 0.000 0.476 130 S N 4.725 120.225 115.700 -0.333 0.000 2.610 130 S HA 0.262 4.729 4.470 -0.005 0.000 0.273 130 S C 0.191 174.426 174.600 -0.609 0.000 1.274 130 S CA -0.511 57.447 58.200 -0.403 0.000 1.023 130 S CB 0.180 63.097 63.200 -0.470 0.000 0.962 130 S HN 0.796 nan 8.310 nan 0.000 0.523 131 H N -1.325 117.791 119.070 0.077 0.000 2.000 131 H HA -0.079 4.474 4.556 -0.005 0.000 0.321 131 H C -2.056 173.288 175.328 0.025 0.000 0.878 131 H CA 0.421 56.508 56.048 0.065 0.000 1.061 131 H CB -1.978 27.853 29.762 0.116 0.000 1.579 131 H HN 0.523 nan 8.280 nan 0.000 0.316 132 P HA -0.014 nan 4.420 nan 0.000 0.233 132 P C 1.612 178.980 177.300 0.113 0.000 1.167 132 P CA 1.398 64.523 63.100 0.042 0.000 0.770 132 P CB 0.016 31.708 31.700 -0.012 0.000 0.837 133 G N 0.003 108.877 108.800 0.122 0.000 2.920 133 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.208 133 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.208 133 G C 0.758 175.744 174.900 0.142 0.000 1.159 133 G CA -0.166 45.004 45.100 0.116 0.000 0.784 133 G HN 0.237 nan 8.290 nan 0.000 0.535 134 N N 1.538 120.354 118.700 0.195 0.000 2.417 134 N HA 0.065 4.802 4.740 -0.005 0.000 0.272 134 N C -1.364 174.260 175.510 0.191 0.000 1.304 134 N CA -1.627 51.544 53.050 0.202 0.000 0.906 134 N CB 1.485 40.138 38.487 0.276 0.000 1.135 134 N HN -0.049 nan 8.380 nan 0.000 0.483 135 P HA -0.123 nan 4.420 nan 0.000 0.223 135 P C 0.720 178.059 177.300 0.065 0.000 1.144 135 P CA 1.203 64.355 63.100 0.087 0.000 0.783 135 P CB 0.285 32.019 31.700 0.055 0.000 0.771 136 K N -2.025 118.424 120.400 0.081 0.000 2.288 136 K HA -0.050 4.267 4.320 -0.005 0.000 0.201 136 K C -0.001 176.467 176.600 -0.219 0.000 1.048 136 K CA 0.738 56.990 56.287 -0.058 0.000 0.956 136 K CB -0.033 32.433 32.500 -0.056 0.000 0.746 136 K HN 0.212 nan 8.250 nan 0.000 0.461 137 Y N 1.285 121.610 120.300 0.042 0.000 2.842 137 Y HA 0.162 4.708 4.550 -0.006 0.000 0.334 137 Y C -0.444 175.488 175.900 0.053 0.000 1.019 137 Y CA -0.988 57.122 58.100 0.017 0.000 1.258 137 Y CB 0.771 39.262 38.460 0.051 0.000 1.106 137 Y HN -0.035 nan 8.280 nan 0.000 0.545 138 E N 4.557 124.820 120.200 0.106 0.000 2.415 138 E HA 0.320 4.667 4.350 -0.005 0.000 0.263 138 E C -0.607 176.070 176.600 0.128 0.000 0.995 138 E CA -0.000 56.457 56.400 0.096 0.000 0.915 138 E CB 0.492 30.217 29.700 0.043 0.000 0.951 138 E HN 0.675 nan 8.360 nan 0.000 0.449 139 I N 0.364 121.010 120.570 0.126 0.000 3.074 139 I HA 0.381 4.548 4.170 -0.005 0.000 0.310 139 I C -0.598 175.574 176.117 0.092 0.000 1.153 139 I CA -1.294 60.082 61.300 0.126 0.000 0.993 139 I CB 1.794 39.888 38.000 0.156 0.000 1.237 139 I HN 0.257 nan 8.210 nan 0.000 0.443 140 D N 2.919 123.369 120.400 0.084 0.000 2.383 140 D HA 0.172 4.809 4.640 -0.005 0.000 0.245 140 D C 0.938 177.276 176.300 0.064 0.000 1.263 140 D CA 0.033 54.072 54.000 0.066 0.000 0.936 140 D CB 1.234 42.070 40.800 0.060 0.000 1.053 140 D HN 0.460 nan 8.370 nan 0.000 0.507 141 V N 4.774 124.724 119.914 0.061 0.000 2.343 141 V HA -0.221 3.896 4.120 -0.005 0.000 0.247 141 V C 2.539 178.664 176.094 0.051 0.000 1.051 141 V CA 1.705 64.040 62.300 0.058 0.000 1.036 141 V CB -0.448 31.409 31.823 0.057 0.000 0.654 141 V HN 0.555 nan 8.190 nan 0.000 0.451 142 K N 0.478 120.906 120.400 0.046 0.000 2.026 142 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 142 K C 2.203 178.828 176.600 0.041 0.000 1.048 142 K CA 1.634 57.946 56.287 0.041 0.000 0.929 142 K CB -0.364 32.156 32.500 0.034 0.000 0.713 142 K HN 0.405 nan 8.250 nan 0.000 0.439 143 A N 0.714 123.560 122.820 0.044 0.000 1.933 143 A HA -0.106 4.210 4.320 -0.005 0.000 0.218 143 A C 2.232 179.846 177.584 0.050 0.000 1.175 143 A CA 1.636 53.700 52.037 0.046 0.000 0.628 143 A CB -0.587 18.442 19.000 0.048 0.000 0.814 143 A HN 0.197 nan 8.150 nan 0.000 0.444 144 V N -0.302 119.642 119.914 0.050 0.000 2.307 144 V HA -0.222 3.895 4.120 -0.005 0.000 0.245 144 V C 3.049 179.172 176.094 0.049 0.000 1.045 144 V CA 1.931 64.258 62.300 0.045 0.000 1.024 144 V CB -1.155 30.692 31.823 0.040 0.000 0.651 144 V HN 0.607 nan 8.190 nan 0.000 0.449 145 A N -0.581 122.268 122.820 0.049 0.000 1.972 145 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 145 A C 2.150 179.766 177.584 0.052 0.000 1.169 145 A CA 1.736 53.805 52.037 0.054 0.000 0.635 145 A CB -0.411 18.622 19.000 0.055 0.000 0.810 145 A HN 0.643 nan 8.150 nan 0.000 0.446 146 E N -0.269 119.958 120.200 0.046 0.000 2.107 146 E HA -0.054 4.293 4.350 -0.005 0.000 0.191 146 E C 2.308 178.940 176.600 0.053 0.000 0.982 146 E CA 0.778 57.201 56.400 0.038 0.000 0.809 146 E CB -0.248 29.470 29.700 0.029 0.000 0.756 146 E HN 0.621 nan 8.360 nan 0.000 0.459 147 A N 1.589 124.457 122.820 0.079 0.000 1.902 147 A HA -0.096 4.220 4.320 -0.005 0.000 0.217 147 A C 2.390 180.081 177.584 0.180 0.000 1.181 147 A CA 1.620 53.744 52.037 0.145 0.000 0.623 147 A CB -0.541 18.538 19.000 0.131 0.000 0.818 147 A HN 0.283 nan 8.150 nan 0.000 0.443 148 A N -0.244 122.649 122.820 0.122 0.000 1.930 148 A HA 0.207 4.523 4.320 -0.005 0.000 0.217 148 A C 2.465 180.136 177.584 0.146 0.000 1.175 148 A CA 1.940 54.057 52.037 0.133 0.000 0.627 148 A CB -0.876 18.181 19.000 0.096 0.000 0.815 148 A HN 0.994 nan 8.150 nan 0.000 0.443 149 A N -0.348 122.529 122.820 0.095 0.000 1.929 149 A HA -0.101 4.216 4.320 -0.005 0.000 0.216 149 A C 2.131 179.737 177.584 0.037 0.000 1.176 149 A CA 1.770 53.845 52.037 0.064 0.000 0.628 149 A CB -0.409 18.599 19.000 0.014 0.000 0.816 149 A HN 0.510 nan 8.150 nan 0.000 0.444 150 K N -0.926 119.468 120.400 -0.009 0.000 2.026 150 K HA -0.185 4.132 4.320 -0.005 0.000 0.208 150 K C 1.129 177.600 176.600 -0.215 0.000 1.048 150 K CA 1.551 57.750 56.287 -0.147 0.000 0.929 150 K CB -0.250 32.099 32.500 -0.252 0.000 0.713 150 K HN 0.630 nan 8.250 nan 0.000 0.439 151 H N 0.630 119.734 119.070 0.057 0.000 2.517 151 H HA 0.106 4.658 4.556 -0.005 0.000 0.282 151 H C -0.146 175.244 175.328 0.104 0.000 1.023 151 H CA 0.200 56.281 56.048 0.055 0.000 1.169 151 H CB 0.402 30.179 29.762 0.026 0.000 1.454 151 H HN 0.313 nan 8.280 nan 0.000 0.556 152 Q N 0.113 120.052 119.800 0.233 0.000 2.451 152 Q HA -0.140 4.197 4.340 -0.005 0.000 0.305 152 Q C -0.729 175.536 176.000 0.443 0.000 1.345 152 Q CA 0.174 56.198 55.803 0.369 0.000 0.854 152 Q CB -1.415 27.519 28.738 0.326 0.000 1.162 152 Q HN 0.114 nan 8.270 nan 0.000 0.440 153 V N 0.085 120.204 119.914 0.342 0.000 2.483 153 V HA 0.717 4.834 4.120 -0.005 0.000 0.295 153 V C 0.484 176.725 176.094 0.245 0.000 1.035 153 V CA -0.179 62.296 62.300 0.292 0.000 0.896 153 V CB 1.777 33.691 31.823 0.152 0.000 0.986 153 V HN 0.399 nan 8.190 nan 0.000 0.447 154 A N 5.468 128.388 122.820 0.168 0.000 2.316 154 A HA 0.755 5.072 4.320 -0.005 0.000 0.284 154 A C -0.500 177.095 177.584 0.017 0.000 1.115 154 A CA -0.422 51.644 52.037 0.048 0.000 0.812 154 A CB 0.329 19.217 19.000 -0.186 0.000 1.064 154 A HN 0.796 nan 8.150 nan 0.000 0.489 155 L N 1.601 122.829 121.223 0.009 0.000 2.309 155 L HA 0.364 4.701 4.340 -0.005 0.000 0.282 155 L C 0.581 177.407 176.870 -0.072 0.000 1.036 155 L CA -0.395 54.427 54.840 -0.030 0.000 0.806 155 L CB 1.475 43.529 42.059 -0.008 0.000 1.220 155 L HN 0.877 nan 8.230 nan 0.000 0.429 156 E N 2.855 123.010 120.200 -0.076 0.000 2.338 156 E HA 0.191 4.538 4.350 -0.005 0.000 0.272 156 E C -0.809 175.748 176.600 -0.072 0.000 1.029 156 E CA -0.687 55.666 56.400 -0.079 0.000 0.872 156 E CB 0.944 30.629 29.700 -0.024 0.000 1.015 156 E HN 0.282 nan 8.360 nan 0.000 0.417 157 I N 4.332 124.827 120.570 -0.124 0.000 2.315 157 I HA 0.280 4.447 4.170 -0.005 0.000 0.291 157 I C 0.066 176.160 176.117 -0.038 0.000 1.006 157 I CA -0.109 61.128 61.300 -0.105 0.000 1.265 157 I CB 0.549 38.431 38.000 -0.197 0.000 1.387 157 I HN 0.612 nan 8.210 nan 0.000 0.475 163 L N 0.759 121.863 121.223 -0.199 0.000 2.013 163 L HA -0.093 4.243 4.340 -0.005 0.000 0.212 163 L C 2.255 178.965 176.870 -0.267 0.000 1.073 163 L CA 3.097 57.752 54.840 -0.308 0.000 0.753 163 L CB -0.650 41.082 42.059 -0.545 0.000 0.890 163 L HN 0.761 nan 8.230 nan 0.000 0.432 164 H N -0.795 118.256 119.070 -0.031 0.000 2.551 164 H HA 0.495 5.048 4.556 -0.005 0.000 0.266 164 H C 1.001 176.315 175.328 -0.024 0.000 0.977 164 H CA 0.698 56.749 56.048 0.006 0.000 1.163 164 H CB -0.083 29.713 29.762 0.055 0.000 1.381 164 H HN 0.550 nan 8.280 nan 0.000 0.581 173 C N 1.489 120.815 119.300 0.044 0.000 2.413 173 C HA -0.015 4.442 4.460 -0.005 0.000 0.276 173 C C 2.749 177.754 174.990 0.025 0.000 1.248 173 C CA 1.491 60.529 59.018 0.032 0.000 1.742 173 C CB -0.671 27.089 27.740 0.033 0.000 2.017 173 C HN 0.439 nan 8.230 nan 0.000 0.481 174 R N 0.416 120.937 120.500 0.034 0.000 2.092 174 R HA -0.121 4.216 4.340 -0.005 0.000 0.231 174 R C 2.265 178.593 176.300 0.046 0.000 1.119 174 R CA 1.707 57.831 56.100 0.040 0.000 0.970 174 R CB -0.497 29.828 30.300 0.041 0.000 0.864 174 R HN 0.660 nan 8.270 nan 0.000 0.440 175 E N -0.130 120.096 120.200 0.044 0.000 2.106 175 E HA -0.132 4.214 4.350 -0.005 0.000 0.192 175 E C 1.836 178.467 176.600 0.051 0.000 0.984 175 E CA 1.228 57.657 56.400 0.048 0.000 0.806 175 E CB 0.220 29.948 29.700 0.046 0.000 0.750 175 E HN 0.207 nan 8.360 nan 0.000 0.458 176 V N 1.261 121.202 119.914 0.045 0.000 2.270 176 V HA -0.264 3.853 4.120 -0.005 0.000 0.245 176 V C 2.485 178.609 176.094 0.050 0.000 1.043 176 V CA 1.861 64.185 62.300 0.041 0.000 1.014 176 V CB -0.870 30.966 31.823 0.023 0.000 0.645 176 V HN 0.401 nan 8.190 nan 0.000 0.447 177 A N 0.105 122.943 122.820 0.031 0.000 1.883 177 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 177 A C 2.390 180.102 177.584 0.213 0.000 1.186 177 A CA 2.393 54.467 52.037 0.062 0.000 0.624 177 A CB -0.890 18.106 19.000 -0.006 0.000 0.822 177 A HN 0.606 nan 8.150 nan 0.000 0.444 178 A N -0.545 122.358 122.820 0.139 0.000 1.969 178 A HA 0.245 4.562 4.320 -0.005 0.000 0.218 178 A C 2.424 180.067 177.584 0.098 0.000 1.169 178 A CA 1.827 53.937 52.037 0.121 0.000 0.635 178 A CB -0.794 18.253 19.000 0.078 0.000 0.810 178 A HN 1.013 nan 8.150 nan 0.000 0.445 179 A N -0.568 122.306 122.820 0.090 0.000 1.897 179 A HA 0.062 4.378 4.320 -0.005 0.000 0.215 179 A C 2.168 179.804 177.584 0.086 0.000 1.181 179 A CA 1.597 53.676 52.037 0.071 0.000 0.620 179 A CB -0.749 18.287 19.000 0.061 0.000 0.821 179 A HN 0.343 nan 8.150 nan 0.000 0.443 180 V N 0.331 120.331 119.914 0.144 0.000 2.427 180 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 180 V C 2.613 178.796 176.094 0.148 0.000 1.051 180 V CA 2.096 64.509 62.300 0.189 0.000 1.048 180 V CB -0.851 31.147 31.823 0.291 0.000 0.666 180 V HN 0.683 nan 8.190 nan 0.000 0.456 181 R N 0.436 121.032 120.500 0.161 0.000 2.094 181 R HA -0.232 4.105 4.340 -0.005 0.000 0.239 181 R C 1.962 178.191 176.300 -0.119 0.000 1.137 181 R CA 2.472 58.492 56.100 -0.134 0.000 0.943 181 R CB -0.429 29.832 30.300 -0.065 0.000 0.850 181 R HN 0.486 nan 8.270 nan 0.000 0.433 182 D N -0.060 120.316 120.400 -0.039 0.000 2.183 182 D HA -0.044 4.593 4.640 -0.005 0.000 0.203 182 D C 1.670 177.945 176.300 -0.042 0.000 0.969 182 D CA 1.284 55.258 54.000 -0.043 0.000 0.842 182 D CB -0.153 40.638 40.800 -0.016 0.000 0.957 182 D HN 0.421 nan 8.370 nan 0.000 0.484 183 A N 0.098 122.905 122.820 -0.021 0.000 2.014 183 A HA 0.257 4.574 4.320 -0.005 0.000 0.218 183 A C 1.874 179.428 177.584 -0.049 0.000 1.163 183 A CA 1.637 53.663 52.037 -0.018 0.000 0.652 183 A CB -0.373 18.634 19.000 0.012 0.000 0.808 183 A HN 0.297 nan 8.150 nan 0.000 0.449 184 G N -2.301 106.450 108.800 -0.082 0.000 2.132 184 G HA2 0.027 3.984 3.960 -0.005 0.000 0.228 184 G HA3 0.027 3.984 3.960 -0.005 0.000 0.228 184 G C 0.690 175.490 174.900 -0.167 0.000 1.000 184 G CA 0.444 45.456 45.100 -0.147 0.000 0.693 184 G HN 1.289 nan 8.290 nan 0.000 0.515 185 G N -1.275 107.477 108.800 -0.081 0.000 2.510 185 G HA2 0.518 4.475 3.960 -0.005 0.000 0.280 185 G HA3 0.518 4.475 3.960 -0.005 0.000 0.280 185 G C -0.112 174.741 174.900 -0.078 0.000 1.386 185 G CA -0.834 44.233 45.100 -0.056 0.000 1.047 185 G HN 0.316 nan 8.290 nan 0.000 0.527 186 W N -0.746 120.580 121.300 0.043 0.000 2.449 186 W HA 0.497 5.153 4.660 -0.006 0.000 0.331 186 W C 0.173 176.676 176.519 -0.027 0.000 1.119 186 W CA -0.736 56.603 57.345 -0.010 0.000 1.240 186 W CB 1.780 31.102 29.460 -0.230 0.000 1.251 186 W HN 0.354 nan 8.180 nan 0.000 0.576 187 V N 0.455 120.502 119.914 0.221 0.000 2.667 187 V HA 0.943 5.060 4.120 -0.005 0.000 0.308 187 V C -0.330 175.680 176.094 -0.140 0.000 1.048 187 V CA -1.374 60.887 62.300 -0.065 0.000 0.928 187 V CB 1.014 32.605 31.823 -0.387 0.000 1.004 187 V HN 0.662 nan 8.190 nan 0.000 0.444 188 A N 4.282 126.976 122.820 -0.211 0.000 2.350 188 A HA 0.879 5.195 4.320 -0.005 0.000 0.324 188 A C -0.673 176.704 177.584 -0.345 0.000 1.118 188 A CA -0.831 51.042 52.037 -0.273 0.000 0.783 188 A CB 1.201 20.066 19.000 -0.225 0.000 1.236 188 A HN 0.964 nan 8.150 nan 0.000 0.457 189 L N 1.586 122.493 121.223 -0.526 0.000 2.325 189 L HA 0.749 5.086 4.340 -0.005 0.000 0.279 189 L C 0.613 177.095 176.870 -0.647 0.000 1.054 189 L CA -0.383 53.966 54.840 -0.819 0.000 0.804 189 L CB 1.842 42.949 42.059 -1.587 0.000 1.200 189 L HN 0.836 nan 8.230 nan 0.000 0.436 190 G N -0.445 108.135 108.800 -0.367 0.000 2.739 190 G HA2 0.332 4.289 3.960 -0.005 0.000 0.292 190 G HA3 0.332 4.289 3.960 -0.005 0.000 0.292 190 G C 0.222 175.277 174.900 0.257 0.000 1.444 190 G CA -0.002 45.141 45.100 0.071 0.000 1.144 190 G HN 0.623 nan 8.290 nan 0.000 0.550 191 S N 1.352 117.304 115.700 0.420 0.000 2.481 191 S HA -0.010 4.456 4.470 -0.005 0.000 0.231 191 S C 1.071 175.750 174.600 0.132 0.000 0.996 191 S CA 1.104 59.487 58.200 0.306 0.000 0.942 191 S CB -0.059 63.277 63.200 0.227 0.000 0.768 191 S HN 0.937 nan 8.310 nan 0.000 0.520 192 D N 1.244 121.597 120.400 -0.080 0.000 2.701 192 D HA -0.150 4.487 4.640 -0.005 0.000 0.235 192 D C -0.781 175.660 176.300 0.234 0.000 1.155 192 D CA 0.562 54.417 54.000 -0.242 0.000 0.649 192 D CB -1.860 38.830 40.800 -0.185 0.000 1.050 192 D HN 0.469 nan 8.370 nan 0.000 0.425 193 S N -0.394 115.445 115.700 0.232 0.000 2.560 193 S HA 0.084 4.550 4.470 -0.005 0.000 0.284 193 S C 0.933 175.779 174.600 0.410 0.000 1.327 193 S CA -0.162 58.242 58.200 0.340 0.000 1.055 193 S CB 0.716 64.117 63.200 0.336 0.000 0.868 193 S HN 0.375 nan 8.310 nan 0.000 0.506 194 H N 0.009 119.268 119.070 0.314 0.000 2.827 194 H HA 0.231 4.784 4.556 -0.005 0.000 0.269 194 H C 0.903 176.449 175.328 0.363 0.000 1.031 194 H CA 0.381 56.622 56.048 0.322 0.000 1.202 194 H CB 0.576 30.493 29.762 0.258 0.000 1.511 194 H HN 0.660 nan 8.280 nan 0.000 0.517 195 T N -3.496 111.300 114.554 0.403 0.000 2.901 195 T HA 0.625 4.972 4.350 -0.005 0.000 0.293 195 T C 1.185 175.890 174.700 0.008 0.000 1.084 195 T CA -0.432 61.798 62.100 0.217 0.000 1.008 195 T CB 1.974 71.047 68.868 0.341 0.000 1.170 195 T HN 0.006 nan 8.240 nan 0.000 0.509 196 A N 0.233 122.761 122.820 -0.488 0.000 2.168 196 A HA 0.229 4.546 4.320 -0.005 0.000 0.215 196 A C 1.485 178.842 177.584 -0.378 0.000 1.152 196 A CA 0.396 52.047 52.037 -0.643 0.000 0.716 196 A CB -1.176 17.195 19.000 -1.049 0.000 0.794 196 A HN 0.762 nan 8.150 nan 0.000 0.465 197 F N 0.840 120.737 119.950 -0.089 0.000 2.269 197 F HA -0.111 4.414 4.527 -0.003 0.000 0.301 197 F C 2.476 178.261 175.800 -0.024 0.000 1.082 197 F CA 1.704 59.672 58.000 -0.054 0.000 1.360 197 F CB -0.566 38.407 39.000 -0.044 0.000 1.041 197 F HN 0.321 nan 8.300 nan 0.000 0.512 198 T N -2.916 111.732 114.554 0.157 0.000 3.163 198 T HA 0.177 4.524 4.350 -0.005 0.000 0.252 198 T C 0.605 175.336 174.700 0.052 0.000 1.056 198 T CA -0.325 61.836 62.100 0.103 0.000 0.947 198 T CB -0.502 68.446 68.868 0.132 0.000 1.016 198 T HN 0.110 nan 8.240 nan 0.000 0.554 199 M N 1.917 121.541 119.600 0.041 0.000 2.248 199 M HA 0.360 4.836 4.480 -0.005 0.000 0.345 199 M C 1.427 177.668 176.300 -0.098 0.000 1.243 199 M CA 1.641 56.956 55.300 0.024 0.000 1.090 199 M CB -0.084 32.532 32.600 0.026 0.000 1.683 199 M HN 0.601 nan 8.290 nan 0.000 0.450 200 G N 3.331 112.031 108.800 -0.167 0.000 2.175 200 G HA2 -0.256 3.700 3.960 -0.005 0.000 0.265 200 G HA3 -0.256 3.700 3.960 -0.005 0.000 0.265 200 G C -0.283 174.055 174.900 -0.937 0.000 0.979 200 G CA 0.476 45.287 45.100 -0.482 0.000 0.663 200 G HN 0.790 nan 8.290 nan 0.000 0.533 201 E N -0.147 119.693 120.200 -0.600 0.000 2.046 201 E HA 0.502 4.849 4.350 -0.005 0.000 0.279 201 E C -0.432 175.999 176.600 -0.282 0.000 0.989 201 E CA -0.543 55.613 56.400 -0.406 0.000 0.798 201 E CB 0.172 29.800 29.700 -0.119 0.000 1.086 201 E HN 0.323 nan 8.360 nan 0.000 0.399 202 F N 1.248 121.245 119.950 0.079 0.000 2.790 202 F HA 0.271 4.796 4.527 -0.005 0.000 0.371 202 F C 1.161 177.005 175.800 0.073 0.000 1.293 202 F CA -0.577 57.461 58.000 0.062 0.000 1.205 202 F CB 0.048 39.069 39.000 0.036 0.000 1.047 202 F HN 0.329 nan 8.300 nan 0.000 0.510 203 E N 0.973 121.270 120.200 0.161 0.000 2.077 203 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 203 E C 1.739 178.413 176.600 0.123 0.000 0.989 203 E CA 1.539 58.016 56.400 0.128 0.000 0.800 203 E CB 0.098 29.841 29.700 0.072 0.000 0.746 203 E HN 0.481 nan 8.360 nan 0.000 0.452 204 E N -0.128 120.141 120.200 0.113 0.000 2.038 204 E HA -0.220 4.127 4.350 -0.005 0.000 0.195 204 E C 2.397 179.045 176.600 0.080 0.000 1.000 204 E CA 1.673 58.125 56.400 0.087 0.000 0.803 204 E CB -0.231 29.518 29.700 0.081 0.000 0.750 204 E HN 0.490 nan 8.360 nan 0.000 0.448 205 C N 0.634 119.983 119.300 0.083 0.000 2.468 205 C HA 0.159 4.616 4.460 -0.005 0.000 0.277 205 C C 2.623 177.642 174.990 0.048 0.000 1.400 205 C CA -0.429 58.618 59.018 0.048 0.000 1.770 205 C CB -1.201 26.548 27.740 0.016 0.000 1.905 205 C HN 0.252 nan 8.230 nan 0.000 0.519 206 L N 2.165 123.442 121.223 0.090 0.000 2.012 206 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 206 L C 2.890 179.819 176.870 0.097 0.000 1.073 206 L CA 2.304 57.213 54.840 0.116 0.000 0.748 206 L CB -0.615 41.560 42.059 0.192 0.000 0.891 206 L HN 0.478 nan 8.230 nan 0.000 0.431 207 K N -0.234 120.217 120.400 0.085 0.000 2.103 207 K HA -0.164 4.153 4.320 -0.005 0.000 0.207 207 K C 1.927 178.566 176.600 0.065 0.000 1.048 207 K CA 1.290 57.620 56.287 0.072 0.000 0.930 207 K CB -0.276 32.260 32.500 0.060 0.000 0.716 207 K HN 0.171 nan 8.250 nan 0.000 0.444 208 I N 1.515 122.120 120.570 0.057 0.000 2.439 208 I HA -0.121 4.046 4.170 -0.005 0.000 0.251 208 I C 2.255 178.408 176.117 0.061 0.000 1.139 208 I CA 1.006 62.337 61.300 0.052 0.000 1.438 208 I CB -0.733 37.291 38.000 0.040 0.000 1.085 208 I HN 0.201 nan 8.210 nan 0.000 0.427 209 L N 0.626 121.880 121.223 0.051 0.000 2.042 209 L HA -0.271 4.066 4.340 -0.005 0.000 0.210 209 L C 2.252 179.208 176.870 0.145 0.000 1.076 209 L CA 2.116 57.001 54.840 0.074 0.000 0.749 209 L CB -0.545 41.519 42.059 0.008 0.000 0.893 209 L HN 0.287 nan 8.230 nan 0.000 0.432 210 D N -0.302 120.168 120.400 0.117 0.000 2.149 210 D HA -0.150 4.487 4.640 -0.005 0.000 0.201 210 D C 2.129 178.481 176.300 0.087 0.000 0.972 210 D CA 1.084 55.149 54.000 0.110 0.000 0.835 210 D CB 0.156 41.012 40.800 0.094 0.000 0.966 210 D HN 0.232 nan 8.370 nan 0.000 0.476 211 A N 0.287 123.153 122.820 0.076 0.000 1.940 211 A HA -0.122 4.194 4.320 -0.005 0.000 0.219 211 A C 2.263 179.886 177.584 0.065 0.000 1.176 211 A CA 1.963 54.037 52.037 0.062 0.000 0.631 211 A CB -0.926 18.106 19.000 0.054 0.000 0.814 211 A HN 0.512 nan 8.150 nan 0.000 0.446 212 V N -3.984 115.983 119.914 0.087 0.000 3.596 212 V HA 0.190 4.307 4.120 -0.005 0.000 0.289 212 V C -0.220 175.927 176.094 0.088 0.000 1.336 212 V CA 0.388 62.741 62.300 0.089 0.000 1.137 212 V CB -0.776 31.115 31.823 0.112 0.000 0.966 212 V HN 0.492 nan 8.190 nan 0.000 0.428 213 D N -0.266 120.185 120.400 0.086 0.000 2.723 213 D HA -0.246 4.391 4.640 -0.005 0.000 0.236 213 D C -0.200 176.133 176.300 0.055 0.000 1.138 213 D CA 0.835 54.870 54.000 0.058 0.000 0.676 213 D CB -1.547 39.262 40.800 0.015 0.000 1.069 213 D HN 0.636 nan 8.370 nan 0.000 0.430 214 F N 1.745 121.702 119.950 0.011 0.000 2.578 214 F HA 0.199 4.723 4.527 -0.005 0.000 0.376 214 F C -1.471 174.332 175.800 0.005 0.000 1.085 214 F CA -1.450 56.551 58.000 0.003 0.000 1.260 214 F CB 0.638 39.642 39.000 0.006 0.000 1.095 214 F HN -0.164 nan 8.300 nan 0.000 0.573 215 P HA 0.135 nan 4.420 nan 0.000 0.276 215 P C -2.489 174.824 177.300 0.022 0.000 1.264 215 P CA -1.371 61.579 63.100 -0.250 0.000 0.769 215 P CB 0.910 32.373 31.700 -0.393 0.000 0.840 216 P HA -0.170 nan 4.420 nan 0.000 0.221 216 P C 1.401 178.818 177.300 0.195 0.000 1.145 216 P CA 1.320 64.556 63.100 0.228 0.000 0.795 216 P CB -0.081 31.724 31.700 0.174 0.000 0.775 217 E N -0.390 119.866 120.200 0.092 0.000 2.418 217 E HA -0.131 4.216 4.350 -0.005 0.000 0.197 217 E C 1.000 177.640 176.600 0.066 0.000 1.026 217 E CA 0.837 57.284 56.400 0.077 0.000 0.862 217 E CB -0.371 29.332 29.700 0.004 0.000 0.799 217 E HN 0.206 nan 8.360 nan 0.000 0.518 218 R N 0.844 121.378 120.500 0.057 0.000 2.507 218 R HA 0.384 4.720 4.340 -0.005 0.000 0.298 218 R C 0.246 176.839 176.300 0.489 0.000 0.999 218 R CA -0.196 55.927 56.100 0.038 0.000 1.082 218 R CB 0.101 30.292 30.300 -0.181 0.000 1.246 218 R HN 0.214 nan 8.270 nan 0.000 0.553 219 I N 1.505 122.323 120.570 0.414 0.000 2.304 219 I HA 0.088 4.254 4.170 -0.005 0.000 0.291 219 I C 1.595 177.817 176.117 0.175 0.000 1.018 219 I CA -0.301 61.127 61.300 0.213 0.000 1.260 219 I CB 1.321 39.365 38.000 0.073 0.000 1.390 219 I HN -0.111 nan 8.210 nan 0.000 0.475 220 L N 5.207 126.444 121.223 0.024 0.000 2.079 220 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 220 L C 1.593 178.408 176.870 -0.092 0.000 1.081 220 L CA 1.628 56.367 54.840 -0.168 0.000 0.752 220 L CB -0.424 41.371 42.059 -0.440 0.000 0.896 220 L HN 0.681 nan 8.230 nan 0.000 0.433 221 N N -1.135 117.498 118.700 -0.111 0.000 2.521 221 N HA -0.072 4.665 4.740 -0.005 0.000 0.188 221 N C 1.598 177.232 175.510 0.207 0.000 1.146 221 N CA 0.227 53.259 53.050 -0.029 0.000 0.893 221 N CB -0.051 38.318 38.487 -0.197 0.000 0.975 221 N HN 0.037 nan 8.380 nan 0.000 0.451 222 V N -0.348 119.720 119.914 0.257 0.000 2.469 222 V HA -0.138 3.979 4.120 -0.005 0.000 0.251 222 V C 1.001 177.204 176.094 0.180 0.000 1.064 222 V CA 1.487 63.976 62.300 0.315 0.000 1.066 222 V CB -0.653 31.323 31.823 0.255 0.000 0.667 222 V HN 0.556 nan 8.190 nan 0.000 0.461 223 S N -3.621 112.152 115.700 0.122 0.000 2.565 223 S HA 0.452 4.919 4.470 -0.005 0.000 0.269 223 S C -2.507 172.114 174.600 0.035 0.000 1.153 223 S CA -0.933 57.312 58.200 0.076 0.000 0.835 223 S CB 1.666 64.904 63.200 0.064 0.000 1.122 223 S HN -0.073 nan 8.310 nan 0.000 0.462 224 P HA -0.063 nan 4.420 nan 0.000 0.215 224 P C 1.589 178.871 177.300 -0.030 0.000 1.153 224 P CA 1.100 64.173 63.100 -0.045 0.000 0.853 224 P CB 0.039 31.689 31.700 -0.083 0.000 0.788 225 R N 0.104 120.605 120.500 0.001 0.000 2.096 225 R HA -0.075 4.262 4.340 -0.005 0.000 0.235 225 R C 2.359 178.673 176.300 0.023 0.000 1.127 225 R CA 1.518 57.629 56.100 0.019 0.000 0.968 225 R CB -1.029 29.292 30.300 0.034 0.000 0.861 225 R HN -0.024 nan 8.270 nan 0.000 0.440 226 R N -0.162 120.355 120.500 0.029 0.000 2.081 226 R HA -0.097 4.240 4.340 -0.005 0.000 0.235 226 R C 2.012 178.284 176.300 -0.046 0.000 1.131 226 R CA 1.549 57.666 56.100 0.029 0.000 0.960 226 R CB -0.423 29.915 30.300 0.063 0.000 0.856 226 R HN 0.309 nan 8.270 nan 0.000 0.436 227 L N 1.051 122.236 121.223 -0.063 0.000 2.056 227 L HA -0.115 4.222 4.340 -0.005 0.000 0.207 227 L C 1.932 178.784 176.870 -0.030 0.000 1.078 227 L CA 1.641 56.423 54.840 -0.095 0.000 0.749 227 L CB -0.749 41.256 42.059 -0.091 0.000 0.901 227 L HN 0.332 nan 8.230 nan 0.000 0.433 228 L N 0.186 121.395 121.223 -0.023 0.000 2.093 228 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 228 L C 2.348 179.213 176.870 -0.008 0.000 1.085 228 L CA 0.916 55.754 54.840 -0.003 0.000 0.755 228 L CB -0.666 41.415 42.059 0.037 0.000 0.904 228 L HN 0.341 nan 8.230 nan 0.000 0.435 229 N N 0.026 118.731 118.700 0.009 0.000 2.120 229 N HA -0.215 4.521 4.740 -0.005 0.000 0.188 229 N C 1.669 177.180 175.510 0.002 0.000 1.024 229 N CA 1.207 54.268 53.050 0.019 0.000 0.852 229 N CB -0.394 38.126 38.487 0.055 0.000 1.003 229 N HN 0.232 nan 8.380 nan 0.000 0.424 230 F N 1.776 121.608 119.950 -0.196 0.000 2.095 230 F HA -0.095 4.428 4.527 -0.005 0.000 0.298 230 F C 2.004 177.679 175.800 -0.208 0.000 1.104 230 F CA 1.219 59.044 58.000 -0.292 0.000 1.232 230 F CB -0.456 38.164 39.000 -0.632 0.000 0.987 230 F HN -0.055 nan 8.300 nan 0.000 0.475 231 L N 0.129 121.146 121.223 -0.344 0.000 2.046 231 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 231 L C 2.456 179.143 176.870 -0.305 0.000 1.077 231 L CA 1.823 56.382 54.840 -0.469 0.000 0.747 231 L CB -0.926 40.942 42.059 -0.319 0.000 0.896 231 L HN 0.217 nan 8.230 nan 0.000 0.432 232 E N 0.080 120.175 120.200 -0.175 0.000 2.058 232 E HA -0.239 4.108 4.350 -0.005 0.000 0.194 232 E C 2.298 178.828 176.600 -0.117 0.000 0.997 232 E CA 1.675 58.010 56.400 -0.108 0.000 0.801 232 E CB -0.166 29.503 29.700 -0.053 0.000 0.746 232 E HN 0.529 nan 8.360 nan 0.000 0.450 233 S N 0.902 116.523 115.700 -0.133 0.000 2.402 233 S HA -0.149 4.317 4.470 -0.005 0.000 0.233 233 S C 1.800 176.312 174.600 -0.147 0.000 1.030 233 S CA 0.833 58.970 58.200 -0.104 0.000 1.003 233 S CB -0.127 63.049 63.200 -0.040 0.000 0.813 233 S HN 0.096 nan 8.310 nan 0.000 0.477 234 R N 0.900 121.243 120.500 -0.261 0.000 2.310 234 R HA 0.247 4.584 4.340 -0.005 0.000 0.202 234 R C 1.611 177.846 176.300 -0.108 0.000 0.933 234 R CA 0.703 56.680 56.100 -0.204 0.000 1.054 234 R CB -0.352 29.780 30.300 -0.279 0.000 0.985 234 R HN 0.714 nan 8.270 nan 0.000 0.489 235 G N 0.619 109.359 108.800 -0.101 0.000 2.205 235 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.180 235 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.180 235 G C 0.091 174.955 174.900 -0.060 0.000 1.004 235 G CA -0.073 44.985 45.100 -0.070 0.000 0.670 235 G HN 0.282 nan 8.290 nan 0.000 0.496 236 M N 2.089 121.646 119.600 -0.071 0.000 2.188 236 M HA 0.650 5.127 4.480 -0.005 0.000 0.354 236 M C 0.864 177.131 176.300 -0.054 0.000 1.342 236 M CA 0.104 55.368 55.300 -0.059 0.000 1.117 236 M CB 0.763 33.315 32.600 -0.081 0.000 1.670 236 M HN 0.678 nan 8.290 nan 0.000 0.466 237 A N 7.042 129.834 122.820 -0.046 0.000 2.498 237 A HA 0.431 4.748 4.320 -0.005 0.000 0.239 237 A C -2.454 175.102 177.584 -0.046 0.000 1.068 237 A CA -1.094 50.917 52.037 -0.044 0.000 0.766 237 A CB -0.808 18.166 19.000 -0.044 0.000 1.003 237 A HN 0.622 nan 8.150 nan 0.000 0.497 238 P HA 0.171 nan 4.420 nan 0.000 0.268 238 P C -0.694 176.572 177.300 -0.058 0.000 1.204 238 P CA 0.324 63.406 63.100 -0.030 0.000 0.768 238 P CB 0.294 31.982 31.700 -0.019 0.000 0.842 239 I N 2.428 122.956 120.570 -0.068 0.000 2.291 239 I HA 0.133 4.300 4.170 -0.005 0.000 0.292 239 I C 1.529 177.535 176.117 -0.185 0.000 1.064 239 I CA -0.250 60.930 61.300 -0.201 0.000 1.269 239 I CB 0.994 38.762 38.000 -0.387 0.000 1.418 239 I HN 0.414 nan 8.210 nan 0.000 0.485 240 A N 5.057 127.784 122.820 -0.155 0.000 1.908 240 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 240 A C 1.981 179.513 177.584 -0.087 0.000 1.181 240 A CA 1.581 53.564 52.037 -0.091 0.000 0.627 240 A CB -0.323 18.631 19.000 -0.076 0.000 0.818 240 A HN 0.745 nan 8.150 nan 0.000 0.445 241 E N -0.932 119.158 120.200 -0.183 0.000 2.333 241 E HA -0.098 4.249 4.350 -0.005 0.000 0.198 241 E C 0.675 177.302 176.600 0.046 0.000 1.007 241 E CA 0.789 57.113 56.400 -0.126 0.000 0.845 241 E CB -0.214 29.351 29.700 -0.225 0.000 0.766 241 E HN 0.658 nan 8.360 nan 0.000 0.507 242 F N -0.593 119.351 119.950 -0.010 0.000 2.660 242 F HA 0.400 4.924 4.527 -0.005 0.000 0.302 242 F C 1.754 177.553 175.800 -0.003 0.000 1.103 242 F CA -0.648 57.347 58.000 -0.008 0.000 1.340 242 F CB -0.636 38.355 39.000 -0.016 0.000 1.048 242 F HN -0.019 nan 8.300 nan 0.000 0.551 243 A N -0.292 122.622 122.820 0.157 0.000 2.019 243 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 243 A C 1.735 179.368 177.584 0.081 0.000 1.164 243 A CA 1.820 53.913 52.037 0.094 0.000 0.644 243 A CB -0.388 18.643 19.000 0.051 0.000 0.805 243 A HN 0.187 nan 8.150 nan 0.000 0.449 244 D N -0.770 119.683 120.400 0.088 0.000 2.349 244 D HA 0.218 4.855 4.640 -0.005 0.000 0.214 244 D C 0.703 177.035 176.300 0.054 0.000 1.063 244 D CA -0.055 53.983 54.000 0.062 0.000 0.847 244 D CB 0.129 40.961 40.800 0.054 0.000 0.933 244 D HN 0.374 nan 8.370 nan 0.000 0.513 245 L N 0.000 121.259 121.223 0.059 0.000 2.949 245 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 245 L CA 0.000 54.848 54.840 0.014 0.000 0.813 245 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502