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 2ocl_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVTSAKVAVN GVQLHYQQTG EGDHAVLLLP GMLGSGETDF GPQLKNLNKK DATA SEQUENCE LFTVVAWDPR GYGHSRPPDR DFPADFFERD AKDAVDLMKA LKFKKVSLLG DATA SEQUENCE WADGGITALI AAAKYPSYIH KMVIWGANAY VTDEDSMIYE GIRDVSKWSE DATA SEQUENCE RTRKPLEALY GYDYFARTCE KWVDGIRQFK HLPDGNICRH LLPRVQCPAL DATA SEQUENCE IVHGEKDPLV PRFHADFIHK HVKGSRLHLM PEGKHNLHLR FADEFNKLAE DATA SEQUENCE DFLQ 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.627 174.600 0.046 0.000 1.055 21 S CA 0.000 58.222 58.200 0.037 0.000 1.107 21 S CB 0.000 63.220 63.200 0.034 0.000 0.593 22 V N 3.844 123.783 119.914 0.041 0.000 2.495 22 V HA 0.649 4.769 4.120 -0.000 0.000 0.298 22 V C 0.127 176.236 176.094 0.025 0.000 1.031 22 V CA -0.544 61.783 62.300 0.045 0.000 0.871 22 V CB 2.062 33.914 31.823 0.050 0.000 0.988 22 V HN 0.811 nan 8.190 nan 0.000 0.432 23 T N 3.090 117.657 114.554 0.023 0.000 2.794 23 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 23 T C -0.069 174.571 174.700 -0.100 0.000 0.987 23 T CA -0.368 61.722 62.100 -0.016 0.000 0.993 23 T CB 1.409 70.284 68.868 0.011 0.000 0.939 23 T HN 0.641 nan 8.240 nan 0.000 0.449 24 S N 1.696 117.303 115.700 -0.155 0.000 2.501 24 S HA 0.902 5.372 4.470 -0.000 0.000 0.301 24 S C -0.299 174.077 174.600 -0.373 0.000 1.096 24 S CA -0.697 57.309 58.200 -0.323 0.000 1.063 24 S CB 1.523 64.642 63.200 -0.135 0.000 1.042 24 S HN 1.029 nan 8.310 nan 0.000 0.494 25 A N 2.635 125.020 122.820 -0.725 0.000 2.540 25 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 25 A C -1.755 175.582 177.584 -0.412 0.000 1.083 25 A CA -0.934 50.815 52.037 -0.480 0.000 0.650 25 A CB 1.195 19.937 19.000 -0.429 0.000 1.292 25 A HN 0.619 nan 8.150 nan 0.000 0.435 26 K N -0.358 120.038 120.400 -0.006 0.000 2.318 26 K HA 0.720 5.040 4.320 -0.000 0.000 0.249 26 K C -1.667 175.105 176.600 0.287 0.000 0.942 26 K CA -0.763 55.647 56.287 0.204 0.000 0.808 26 K CB 2.470 35.089 32.500 0.197 0.000 1.189 26 K HN 0.721 nan 8.250 nan 0.000 0.428 27 V N 1.020 121.134 119.914 0.333 0.000 2.841 27 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 27 V C -1.361 174.835 176.094 0.170 0.000 1.090 27 V CA -0.605 61.839 62.300 0.240 0.000 0.930 27 V CB 1.833 33.793 31.823 0.228 0.000 1.014 27 V HN 0.912 nan 8.190 nan 0.000 0.425 28 A N 5.765 128.653 122.820 0.114 0.000 2.404 28 A HA 0.693 5.013 4.320 -0.000 0.000 0.273 28 A C -0.655 176.972 177.584 0.071 0.000 1.144 28 A CA -0.130 51.960 52.037 0.088 0.000 0.806 28 A CB 0.387 19.425 19.000 0.063 0.000 1.080 28 A HN 1.199 nan 8.150 nan 0.000 0.509 29 V N 4.155 124.117 119.914 0.079 0.000 2.612 29 V HA 0.278 4.398 4.120 -0.000 0.000 0.301 29 V C -0.278 175.851 176.094 0.058 0.000 1.059 29 V CA -0.924 61.411 62.300 0.059 0.000 0.886 29 V CB 1.492 33.360 31.823 0.075 0.000 1.007 29 V HN 1.005 nan 8.190 nan 0.000 0.426 30 N N 3.838 122.558 118.700 0.033 0.000 2.716 30 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 30 N C 1.169 176.703 175.510 0.040 0.000 1.033 30 N CA 1.595 54.665 53.050 0.033 0.000 0.727 30 N CB -0.883 37.627 38.487 0.038 0.000 0.950 30 N HN 1.651 nan 8.380 nan 0.000 0.541 31 G N -2.862 105.961 108.800 0.038 0.000 2.159 31 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 31 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 31 G C 0.062 174.988 174.900 0.043 0.000 0.977 31 G CA 0.764 45.885 45.100 0.036 0.000 0.652 31 G HN 1.314 nan 8.290 nan 0.000 0.531 32 V N -3.810 116.140 119.914 0.060 0.000 2.962 32 V HA 0.852 4.972 4.120 -0.000 0.000 0.313 32 V C -0.467 175.684 176.094 0.096 0.000 1.099 32 V CA -1.411 60.931 62.300 0.070 0.000 0.971 32 V CB 2.113 33.981 31.823 0.074 0.000 1.028 32 V HN 0.099 nan 8.190 nan 0.000 0.430 33 Q N 3.059 122.919 119.800 0.100 0.000 2.421 33 Q HA 0.547 4.887 4.340 -0.000 0.000 0.242 33 Q C -0.842 175.265 176.000 0.178 0.000 1.024 33 Q CA -0.032 55.849 55.803 0.130 0.000 0.891 33 Q CB 1.446 30.247 28.738 0.104 0.000 1.222 33 Q HN 0.759 nan 8.270 nan 0.000 0.483 34 L N 2.232 123.597 121.223 0.237 0.000 2.326 34 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 34 L C 0.744 177.860 176.870 0.409 0.000 1.092 34 L CA -0.436 54.595 54.840 0.319 0.000 0.810 34 L CB 0.682 42.975 42.059 0.391 0.000 1.153 34 L HN 0.482 nan 8.230 nan 0.000 0.439 35 H N 3.255 122.488 119.070 0.271 0.000 2.481 35 H HA 0.421 4.977 4.556 -0.000 0.000 0.339 35 H C -1.374 174.172 175.328 0.364 0.000 1.131 35 H CA -0.382 55.804 56.048 0.231 0.000 1.301 35 H CB 1.513 31.391 29.762 0.193 0.000 1.476 35 H HN 0.581 nan 8.280 nan 0.000 0.529 36 Y N 0.484 120.621 120.300 -0.272 0.000 2.656 36 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 36 Y C -1.888 173.884 175.900 -0.215 0.000 1.179 36 Y CA -1.110 56.941 58.100 -0.080 0.000 1.050 36 Y CB 1.151 39.679 38.460 0.114 0.000 1.308 36 Y HN 0.488 nan 8.280 nan 0.000 0.456 37 Q N 1.843 121.704 119.800 0.102 0.000 2.365 37 Q HA 0.496 4.835 4.340 -0.000 0.000 0.269 37 Q C -1.556 174.582 176.000 0.228 0.000 1.061 37 Q CA -1.041 54.785 55.803 0.039 0.000 0.816 37 Q CB 3.000 31.777 28.738 0.065 0.000 1.325 37 Q HN 0.699 nan 8.270 nan 0.000 0.446 38 Q N 1.029 120.943 119.800 0.191 0.000 2.397 38 Q HA 0.692 5.032 4.340 -0.000 0.000 0.275 38 Q C -1.598 174.490 176.000 0.147 0.000 1.090 38 Q CA -0.371 55.566 55.803 0.225 0.000 0.809 38 Q CB 2.594 31.536 28.738 0.340 0.000 1.362 38 Q HN 0.619 nan 8.270 nan 0.000 0.431 39 T N 0.868 115.502 114.554 0.134 0.000 2.802 39 T HA 0.756 5.106 4.350 -0.000 0.000 0.311 39 T C -1.023 173.744 174.700 0.112 0.000 1.405 39 T CA 0.613 62.778 62.100 0.108 0.000 1.016 39 T CB 1.366 70.288 68.868 0.090 0.000 1.352 39 T HN 1.218 nan 8.240 nan 0.000 0.498 40 G N 2.136 110.995 108.800 0.099 0.000 2.699 40 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 40 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 40 G C -0.450 174.511 174.900 0.101 0.000 1.301 40 G CA 0.304 45.464 45.100 0.100 0.000 0.816 40 G HN 0.771 nan 8.290 nan 0.000 0.595 41 E N -0.393 119.856 120.200 0.081 0.000 2.641 41 E HA 0.359 4.709 4.350 -0.000 0.000 0.224 41 E C 1.486 178.124 176.600 0.063 0.000 0.951 41 E CA 0.400 56.844 56.400 0.074 0.000 1.102 41 E CB 0.675 30.403 29.700 0.047 0.000 1.091 41 E HN 1.059 nan 8.360 nan 0.000 0.507 42 G N 0.802 109.635 108.800 0.056 0.000 2.630 42 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.236 42 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.236 42 G C 0.263 175.200 174.900 0.063 0.000 1.248 42 G CA -0.235 44.876 45.100 0.018 0.000 0.844 42 G HN -0.015 nan 8.290 nan 0.000 0.588 43 D N -1.115 119.301 120.400 0.027 0.000 2.347 43 D HA -0.032 4.607 4.640 -0.000 0.000 0.213 43 D C 0.533 176.880 176.300 0.079 0.000 0.985 43 D CA 0.721 54.747 54.000 0.044 0.000 0.879 43 D CB 0.153 40.946 40.800 -0.011 0.000 0.919 43 D HN 0.598 nan 8.370 nan 0.000 0.526 44 H N 0.479 119.544 119.070 -0.008 0.000 2.741 44 H HA 0.478 5.034 4.556 -0.000 0.000 0.282 44 H C -0.494 174.887 175.328 0.088 0.000 1.122 44 H CA -0.724 55.349 56.048 0.041 0.000 1.293 44 H CB 0.546 30.385 29.762 0.129 0.000 1.415 44 H HN -0.108 nan 8.280 nan 0.000 0.472 45 A N 4.929 127.856 122.820 0.179 0.000 2.409 45 A HA 0.409 4.729 4.320 -0.000 0.000 0.262 45 A C -0.561 176.944 177.584 -0.132 0.000 1.113 45 A CA -0.422 51.519 52.037 -0.159 0.000 0.790 45 A CB 0.439 19.087 19.000 -0.586 0.000 1.046 45 A HN 0.503 nan 8.150 nan 0.000 0.496 46 V N 3.757 123.528 119.914 -0.238 0.000 2.588 46 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 46 V C -0.613 175.340 176.094 -0.234 0.000 1.042 46 V CA -0.579 61.581 62.300 -0.234 0.000 0.877 46 V CB 1.464 33.081 31.823 -0.343 0.000 0.996 46 V HN 0.851 nan 8.190 nan 0.000 0.425 47 L N 6.126 127.240 121.223 -0.181 0.000 2.307 47 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 47 L C -0.780 176.017 176.870 -0.122 0.000 1.023 47 L CA -0.022 54.730 54.840 -0.147 0.000 0.810 47 L CB 1.332 43.301 42.059 -0.150 0.000 1.231 47 L HN 0.562 nan 8.230 nan 0.000 0.423 48 L N 6.350 127.471 121.223 -0.170 0.000 2.265 48 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 48 L C -1.020 175.791 176.870 -0.097 0.000 1.033 48 L CA -0.643 53.922 54.840 -0.458 0.000 0.814 48 L CB 1.164 42.544 42.059 -1.131 0.000 1.203 48 L HN 0.496 nan 8.230 nan 0.000 0.423 49 L N 6.489 127.807 121.223 0.159 0.000 2.265 49 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 49 L C -2.018 175.246 176.870 0.657 0.000 1.033 49 L CA -1.437 53.741 54.840 0.563 0.000 0.814 49 L CB 0.887 43.249 42.059 0.505 0.000 1.203 49 L HN 0.339 nan 8.230 nan 0.000 0.423 50 P HA 0.178 nan 4.420 nan 0.000 0.274 50 P C -0.012 177.414 177.300 0.211 0.000 1.246 50 P CA -0.268 63.122 63.100 0.483 0.000 0.795 50 P CB 1.201 33.107 31.700 0.343 0.000 1.006 51 G N 1.146 109.906 108.800 -0.067 0.000 2.509 51 G HA2 0.474 4.434 3.960 -0.000 0.000 0.269 51 G HA3 0.474 4.434 3.960 -0.000 0.000 0.269 51 G C 0.086 174.860 174.900 -0.210 0.000 1.416 51 G CA -0.813 44.120 45.100 -0.279 0.000 1.052 51 G HN 0.591 nan 8.290 nan 0.000 0.542 52 M N -1.171 118.232 119.600 -0.329 0.000 2.261 52 M HA 0.263 4.743 4.480 -0.000 0.000 0.350 52 M C 0.297 176.186 176.300 -0.685 0.000 1.343 52 M CA 0.187 55.181 55.300 -0.511 0.000 1.003 52 M CB -0.187 31.654 32.600 -1.265 0.000 1.848 52 M HN 0.286 nan 8.290 nan 0.000 0.456 53 L N 1.551 122.066 121.223 -1.181 0.000 4.555 53 L HA -0.193 4.147 4.340 -0.000 0.000 0.431 53 L C 0.889 177.392 176.870 -0.611 0.000 1.136 53 L CA 1.709 55.885 54.840 -1.107 0.000 0.972 53 L CB -2.617 39.198 42.059 -0.406 0.000 1.999 53 L HN 1.166 nan 8.230 nan 0.000 0.900 54 G N -1.327 107.134 108.800 -0.565 0.000 2.557 54 G HA2 0.695 4.655 3.960 -0.000 0.000 0.292 54 G HA3 0.695 4.655 3.960 -0.000 0.000 0.292 54 G C 0.037 174.931 174.900 -0.010 0.000 1.237 54 G CA 0.447 45.447 45.100 -0.166 0.000 0.978 54 G HN 0.660 nan 8.290 nan 0.000 0.498 55 S N -2.694 113.052 115.700 0.076 0.000 2.611 55 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 55 S C 0.995 175.750 174.600 0.259 0.000 1.156 55 S CA 0.162 58.453 58.200 0.150 0.000 0.817 55 S CB 1.139 64.395 63.200 0.093 0.000 1.122 55 S HN 1.261 nan 8.310 nan 0.000 0.466 56 G N 0.442 109.440 108.800 0.329 0.000 2.422 56 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 56 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 56 G C 0.833 175.914 174.900 0.302 0.000 1.146 56 G CA 1.081 46.428 45.100 0.412 0.000 0.769 56 G HN 0.776 nan 8.290 nan 0.000 0.547 57 E N 0.058 120.397 120.200 0.232 0.000 2.106 57 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 57 E C 2.825 179.481 176.600 0.094 0.000 0.984 57 E CA 1.698 58.195 56.400 0.163 0.000 0.806 57 E CB -0.206 29.606 29.700 0.188 0.000 0.750 57 E HN 0.587 nan 8.360 nan 0.000 0.458 58 T N -2.564 112.029 114.554 0.065 0.000 3.037 58 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 58 T C 0.878 175.588 174.700 0.017 0.000 1.073 58 T CA 0.510 62.618 62.100 0.014 0.000 1.091 58 T CB 0.120 68.968 68.868 -0.035 0.000 0.935 58 T HN -0.125 nan 8.240 nan 0.000 0.488 59 D N -0.111 120.295 120.400 0.011 0.000 2.423 59 D HA 0.285 4.925 4.640 -0.000 0.000 0.208 59 D C 0.110 176.109 176.300 -0.503 0.000 1.068 59 D CA 0.184 54.079 54.000 -0.175 0.000 0.860 59 D CB 0.194 40.853 40.800 -0.234 0.000 0.992 59 D HN 0.495 nan 8.370 nan 0.000 0.504 60 F N -0.596 119.471 119.950 0.196 0.000 2.815 60 F HA 0.341 4.868 4.527 -0.000 0.000 0.335 60 F C 1.928 177.794 175.800 0.110 0.000 1.179 60 F CA -0.659 57.448 58.000 0.179 0.000 1.204 60 F CB 0.877 39.999 39.000 0.204 0.000 1.050 60 F HN -0.105 nan 8.300 nan 0.000 0.510 61 G N 1.855 110.755 108.800 0.165 0.000 2.491 61 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 61 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 61 G C -0.660 174.301 174.900 0.102 0.000 1.180 61 G CA 1.117 46.285 45.100 0.112 0.000 0.774 61 G HN 0.215 nan 8.290 nan 0.000 0.562 62 P HA -0.055 nan 4.420 nan 0.000 0.217 62 P C 1.766 179.135 177.300 0.115 0.000 1.150 62 P CA 1.182 64.319 63.100 0.061 0.000 0.832 62 P CB 0.060 31.762 31.700 0.004 0.000 0.787 63 Q N -0.804 119.113 119.800 0.196 0.000 2.083 63 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 63 Q C 2.122 178.204 176.000 0.137 0.000 0.969 63 Q CA 1.163 57.084 55.803 0.197 0.000 0.838 63 Q CB -1.201 27.720 28.738 0.305 0.000 0.900 63 Q HN 0.226 nan 8.270 nan 0.000 0.436 64 L N 0.402 121.719 121.223 0.157 0.000 2.265 64 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 64 L C 2.265 179.192 176.870 0.095 0.000 1.117 64 L CA 1.135 56.047 54.840 0.121 0.000 0.782 64 L CB -0.220 41.923 42.059 0.141 0.000 0.914 64 L HN 0.208 nan 8.230 nan 0.000 0.441 65 K N 0.194 120.648 120.400 0.089 0.000 2.141 65 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 65 K C 1.472 178.111 176.600 0.064 0.000 1.045 65 K CA 1.045 57.373 56.287 0.068 0.000 0.971 65 K CB 0.158 32.691 32.500 0.054 0.000 0.795 65 K HN 0.287 nan 8.250 nan 0.000 0.459 66 N N 0.146 118.887 118.700 0.068 0.000 2.356 66 N HA 0.140 4.880 4.740 -0.000 0.000 0.178 66 N C -0.330 175.225 175.510 0.074 0.000 1.075 66 N CA -0.340 52.748 53.050 0.063 0.000 0.889 66 N CB 0.456 38.974 38.487 0.053 0.000 0.999 66 N HN 0.028 nan 8.380 nan 0.000 0.464 67 L N 1.844 123.116 121.223 0.081 0.000 2.490 67 L HA -0.011 4.329 4.340 -0.000 0.000 0.274 67 L C 0.772 177.748 176.870 0.176 0.000 1.201 67 L CA -0.203 54.695 54.840 0.097 0.000 0.869 67 L CB 0.123 42.192 42.059 0.016 0.000 1.123 67 L HN 0.274 nan 8.230 nan 0.000 0.484 68 N N 3.298 122.154 118.700 0.260 0.000 2.347 68 N HA -0.099 4.641 4.740 -0.000 0.000 0.278 68 N C 0.691 176.303 175.510 0.170 0.000 1.367 68 N CA 0.513 53.672 53.050 0.180 0.000 0.898 68 N CB 0.565 39.108 38.487 0.093 0.000 1.203 68 N HN 0.527 nan 8.380 nan 0.000 0.491 69 K N 2.836 123.294 120.400 0.098 0.000 2.439 69 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 69 K C 1.203 177.820 176.600 0.028 0.000 1.041 69 K CA 0.782 57.118 56.287 0.081 0.000 0.970 69 K CB 0.418 32.958 32.500 0.066 0.000 0.773 69 K HN 0.495 nan 8.250 nan 0.000 0.479 70 K N 0.310 120.696 120.400 -0.024 0.000 2.211 70 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 70 K C 1.796 178.309 176.600 -0.144 0.000 1.052 70 K CA 0.484 56.734 56.287 -0.061 0.000 0.973 70 K CB 0.264 32.729 32.500 -0.060 0.000 0.766 70 K HN 0.044 nan 8.250 nan 0.000 0.466 71 L N -0.291 120.753 121.223 -0.298 0.000 2.202 71 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 71 L C 0.350 176.826 176.870 -0.656 0.000 1.083 71 L CA 0.504 54.977 54.840 -0.613 0.000 0.790 71 L CB 0.174 41.568 42.059 -1.108 0.000 0.942 71 L HN -0.027 nan 8.230 nan 0.000 0.452 72 F N -1.781 118.158 119.950 -0.018 0.000 2.618 72 F HA 0.434 4.961 4.527 -0.000 0.000 0.332 72 F C 0.092 175.886 175.800 -0.009 0.000 1.061 72 F CA -0.902 57.077 58.000 -0.035 0.000 0.974 72 F CB 1.533 40.465 39.000 -0.114 0.000 1.310 72 F HN -0.482 nan 8.300 nan 0.000 0.491 73 T N 1.829 116.504 114.554 0.201 0.000 2.833 73 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 73 T C -0.906 173.809 174.700 0.024 0.000 1.015 73 T CA -0.504 61.673 62.100 0.127 0.000 0.963 73 T CB 1.024 69.998 68.868 0.177 0.000 0.955 73 T HN 0.301 nan 8.240 nan 0.000 0.449 74 V N 4.476 124.415 119.914 0.042 0.000 2.427 74 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 74 V C -0.056 176.045 176.094 0.011 0.000 1.034 74 V CA -0.695 61.591 62.300 -0.023 0.000 0.893 74 V CB 1.646 33.465 31.823 -0.006 0.000 0.982 74 V HN 0.619 nan 8.190 nan 0.000 0.452 75 V N 3.563 123.453 119.914 -0.039 0.000 2.540 75 V HA 0.817 4.937 4.120 -0.000 0.000 0.302 75 V C 0.133 176.268 176.094 0.068 0.000 1.035 75 V CA -0.541 61.793 62.300 0.057 0.000 0.873 75 V CB 1.893 33.718 31.823 0.003 0.000 0.992 75 V HN 0.996 nan 8.190 nan 0.000 0.428 76 A N 5.865 128.792 122.820 0.178 0.000 2.285 76 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 76 A C -0.752 177.073 177.584 0.401 0.000 1.266 76 A CA -0.598 51.570 52.037 0.219 0.000 0.832 76 A CB 0.724 19.855 19.000 0.219 0.000 1.163 76 A HN 0.952 nan 8.150 nan 0.000 0.499 77 W N 1.695 123.105 121.300 0.183 0.000 2.415 77 W HA 0.727 5.387 4.660 -0.000 0.000 0.355 77 W C -1.750 174.946 176.519 0.295 0.000 1.161 77 W CA -1.133 56.357 57.345 0.242 0.000 1.315 77 W CB 0.438 30.008 29.460 0.184 0.000 1.261 77 W HN 0.466 nan 8.180 nan 0.000 0.636 78 D N 3.069 123.477 120.400 0.014 0.000 2.414 78 D HA 0.365 5.005 4.640 -0.000 0.000 0.232 78 D C -2.370 173.607 176.300 -0.539 0.000 1.070 78 D CA -1.609 52.290 54.000 -0.168 0.000 0.839 78 D CB 1.519 42.418 40.800 0.165 0.000 1.079 78 D HN -0.142 nan 8.370 nan 0.000 0.521 79 P HA 0.029 nan 4.420 nan 0.000 0.268 79 P C -0.082 176.977 177.300 -0.403 0.000 1.208 79 P CA -0.313 62.181 63.100 -1.012 0.000 0.777 79 P CB 0.461 31.725 31.700 -0.727 0.000 0.875 80 R N 1.994 122.359 120.500 -0.225 0.000 2.537 80 R HA 0.246 4.586 4.340 -0.000 0.000 0.281 80 R C 0.942 177.095 176.300 -0.245 0.000 0.988 80 R CA 0.493 56.516 56.100 -0.129 0.000 1.077 80 R CB -1.203 29.066 30.300 -0.052 0.000 0.932 80 R HN 0.775 nan 8.270 nan 0.000 0.409 81 G N 1.526 110.267 108.800 -0.099 0.000 2.199 81 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 81 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 81 G C -0.240 174.782 174.900 0.203 0.000 0.982 81 G CA 0.211 45.294 45.100 -0.027 0.000 0.632 81 G HN 0.694 nan 8.290 nan 0.000 0.529 82 Y N -0.126 120.192 120.300 0.030 0.000 2.567 82 Y HA 0.428 4.978 4.550 -0.000 0.000 0.333 82 Y C 1.658 177.646 175.900 0.145 0.000 1.106 82 Y CA -0.836 57.342 58.100 0.130 0.000 1.157 82 Y CB 1.491 39.962 38.460 0.018 0.000 1.277 82 Y HN 0.683 nan 8.280 nan 0.000 0.490 83 G N 0.972 109.981 108.800 0.348 0.000 2.672 83 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.324 83 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.324 83 G C 0.069 174.793 174.900 -0.294 0.000 1.286 83 G CA 1.113 46.162 45.100 -0.085 0.000 1.004 83 G HN 0.889 nan 8.290 nan 0.000 0.548 84 H N 0.337 119.430 119.070 0.039 0.000 2.520 84 H HA 0.500 5.056 4.556 -0.000 0.000 0.284 84 H C 1.368 176.683 175.328 -0.021 0.000 1.037 84 H CA 0.586 56.566 56.048 -0.114 0.000 1.168 84 H CB 0.567 30.003 29.762 -0.544 0.000 1.497 84 H HN 0.233 nan 8.280 nan 0.000 0.547 85 S N 1.761 117.542 115.700 0.135 0.000 3.697 85 S HA 0.250 4.720 4.470 -0.000 0.000 0.207 85 S C 0.205 174.838 174.600 0.056 0.000 1.459 85 S CA -0.265 58.010 58.200 0.125 0.000 1.122 85 S CB -0.389 62.883 63.200 0.121 0.000 1.311 85 S HN 0.340 nan 8.310 nan 0.000 0.487 86 R N 2.304 122.818 120.500 0.022 0.000 2.574 86 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 86 R C -2.665 173.617 176.300 -0.030 0.000 1.004 86 R CA -1.658 54.424 56.100 -0.030 0.000 0.895 86 R CB 1.363 31.602 30.300 -0.101 0.000 1.191 86 R HN 0.206 nan 8.270 nan 0.000 0.444 87 P HA 0.169 nan 4.420 nan 0.000 0.273 87 P C -2.535 174.763 177.300 -0.003 0.000 1.250 87 P CA -0.983 62.100 63.100 -0.027 0.000 0.793 87 P CB 0.275 31.962 31.700 -0.021 0.000 1.011 88 P HA 0.215 nan 4.420 nan 0.000 0.282 88 P C -0.519 176.765 177.300 -0.026 0.000 1.287 88 P CA -0.247 62.840 63.100 -0.022 0.000 0.792 88 P CB 0.769 32.456 31.700 -0.023 0.000 1.163 89 D N -0.310 120.085 120.400 -0.009 0.000 2.348 89 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 89 D C 0.336 176.642 176.300 0.011 0.000 1.110 89 D CA -0.071 53.972 54.000 0.072 0.000 0.967 89 D CB 0.718 41.602 40.800 0.141 0.000 1.139 89 D HN 0.170 nan 8.370 nan 0.000 0.466 90 R N 1.299 121.821 120.500 0.035 0.000 2.438 90 R HA 0.237 4.576 4.340 -0.000 0.000 0.287 90 R C -0.754 175.337 176.300 -0.349 0.000 1.077 90 R CA -0.104 55.837 56.100 -0.265 0.000 1.034 90 R CB 0.317 30.440 30.300 -0.296 0.000 0.993 90 R HN 0.433 nan 8.270 nan 0.000 0.459 91 D N 2.466 122.537 120.400 -0.549 0.000 2.581 91 D HA 0.202 4.842 4.640 -0.000 0.000 0.232 91 D C -1.136 174.728 176.300 -0.727 0.000 1.143 91 D CA -0.579 53.176 54.000 -0.408 0.000 0.881 91 D CB 0.736 41.427 40.800 -0.182 0.000 1.500 91 D HN 0.403 nan 8.370 nan 0.000 0.458 92 F N 0.704 120.491 119.950 -0.273 0.000 2.449 92 F HA 0.314 4.841 4.527 -0.000 0.000 0.329 92 F C -2.005 173.739 175.800 -0.093 0.000 1.245 92 F CA -1.448 56.313 58.000 -0.398 0.000 1.193 92 F CB 1.242 39.819 39.000 -0.705 0.000 1.425 92 F HN -0.058 nan 8.300 nan 0.000 0.544 93 P HA 0.101 nan 4.420 nan 0.000 0.273 93 P C 0.674 178.101 177.300 0.212 0.000 1.250 93 P CA 0.008 63.183 63.100 0.125 0.000 0.793 93 P CB 1.158 32.911 31.700 0.087 0.000 1.011 94 A N 1.403 124.280 122.820 0.095 0.000 2.032 94 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 94 A C 1.286 178.974 177.584 0.174 0.000 1.165 94 A CA 2.138 54.203 52.037 0.048 0.000 0.645 94 A CB -1.234 17.773 19.000 0.012 0.000 0.807 94 A HN 0.688 nan 8.150 nan 0.000 0.453 95 D N -0.984 119.522 120.400 0.178 0.000 2.427 95 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 95 D C 0.976 177.380 176.300 0.173 0.000 1.157 95 D CA -0.134 53.972 54.000 0.177 0.000 0.828 95 D CB -1.034 39.851 40.800 0.142 0.000 0.974 95 D HN 0.515 nan 8.370 nan 0.000 0.498 96 F N -0.322 119.702 119.950 0.123 0.000 2.202 96 F HA 0.013 4.540 4.527 -0.000 0.000 0.301 96 F C 1.347 177.177 175.800 0.051 0.000 1.082 96 F CA 0.529 58.539 58.000 0.018 0.000 1.313 96 F CB -0.855 38.096 39.000 -0.080 0.000 1.024 96 F HN -0.096 nan 8.300 nan 0.000 0.495 97 F N 1.179 120.894 119.950 -0.393 0.000 2.206 97 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 97 F C 2.450 178.265 175.800 0.024 0.000 1.090 97 F CA 1.462 59.344 58.000 -0.197 0.000 1.323 97 F CB -0.456 38.342 39.000 -0.338 0.000 1.028 97 F HN 0.002 nan 8.300 nan 0.000 0.492 98 E N -0.082 120.248 120.200 0.216 0.000 2.106 98 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 98 E C 2.200 178.920 176.600 0.199 0.000 0.984 98 E CA 0.658 57.170 56.400 0.188 0.000 0.806 98 E CB -0.154 29.639 29.700 0.155 0.000 0.750 98 E HN 0.297 nan 8.360 nan 0.000 0.458 99 R N 0.952 121.567 120.500 0.191 0.000 2.081 99 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 99 R C 1.487 177.919 176.300 0.220 0.000 1.131 99 R CA 1.745 57.952 56.100 0.178 0.000 0.960 99 R CB 0.045 30.437 30.300 0.152 0.000 0.856 99 R HN 0.047 nan 8.270 nan 0.000 0.436 100 D N 0.240 120.814 120.400 0.290 0.000 2.117 100 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 100 D C 1.716 178.218 176.300 0.336 0.000 0.987 100 D CA 1.482 55.747 54.000 0.441 0.000 0.829 100 D CB -0.235 40.879 40.800 0.523 0.000 0.961 100 D HN 0.382 nan 8.370 nan 0.000 0.460 101 A N 0.835 123.819 122.820 0.274 0.000 1.902 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 101 A C 2.085 179.764 177.584 0.158 0.000 1.181 101 A CA 1.954 54.120 52.037 0.214 0.000 0.623 101 A CB -0.496 18.651 19.000 0.244 0.000 0.818 101 A HN 0.208 nan 8.150 nan 0.000 0.443 102 K N -0.601 119.905 120.400 0.176 0.000 2.057 102 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 102 K C 1.365 177.917 176.600 -0.080 0.000 1.050 102 K CA 1.660 57.976 56.287 0.047 0.000 0.935 102 K CB -0.217 32.349 32.500 0.110 0.000 0.715 102 K HN 0.337 nan 8.250 nan 0.000 0.439 103 D N 0.600 121.002 120.400 0.004 0.000 2.117 103 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 103 D C 1.818 177.951 176.300 -0.280 0.000 0.987 103 D CA 1.447 55.442 54.000 -0.008 0.000 0.829 103 D CB -0.321 40.632 40.800 0.255 0.000 0.961 103 D HN 0.379 nan 8.370 nan 0.000 0.460 104 A N 0.553 123.010 122.820 -0.605 0.000 1.865 104 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 104 A C 2.555 179.846 177.584 -0.489 0.000 1.191 104 A CA 1.550 52.978 52.037 -1.016 0.000 0.623 104 A CB -0.868 17.545 19.000 -0.978 0.000 0.826 104 A HN 0.158 nan 8.150 nan 0.000 0.444 105 V N 0.561 120.279 119.914 -0.327 0.000 2.358 105 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 105 V C 2.099 177.980 176.094 -0.355 0.000 1.047 105 V CA 2.243 64.363 62.300 -0.300 0.000 1.035 105 V CB -0.786 30.750 31.823 -0.478 0.000 0.658 105 V HN 0.497 nan 8.190 nan 0.000 0.452 106 D N -0.203 120.002 120.400 -0.324 0.000 2.178 106 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 106 D C 2.012 178.218 176.300 -0.158 0.000 0.974 106 D CA 1.054 54.908 54.000 -0.244 0.000 0.841 106 D CB -0.124 40.573 40.800 -0.172 0.000 0.953 106 D HN 0.418 nan 8.370 nan 0.000 0.478 107 L N -0.012 121.121 121.223 -0.150 0.000 2.027 107 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 107 L C 2.128 178.953 176.870 -0.075 0.000 1.074 107 L CA 1.098 55.879 54.840 -0.098 0.000 0.745 107 L CB -0.097 41.906 42.059 -0.094 0.000 0.898 107 L HN -0.090 nan 8.230 nan 0.000 0.433 108 M N -0.254 119.324 119.600 -0.036 0.000 2.229 108 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 108 M C 2.178 178.619 176.300 0.235 0.000 1.063 108 M CA 1.633 57.044 55.300 0.186 0.000 1.114 108 M CB -0.931 31.811 32.600 0.237 0.000 1.387 108 M HN 0.264 nan 8.290 nan 0.000 0.420 109 K N -0.060 120.360 120.400 0.034 0.000 2.103 109 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 109 K C 2.061 178.632 176.600 -0.048 0.000 1.052 109 K CA 1.218 57.484 56.287 -0.034 0.000 0.945 109 K CB -0.161 32.193 32.500 -0.242 0.000 0.722 109 K HN 0.269 nan 8.250 nan 0.000 0.443 110 A N 1.242 124.025 122.820 -0.063 0.000 1.972 110 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 110 A C 1.813 179.346 177.584 -0.084 0.000 1.169 110 A CA 1.097 53.097 52.037 -0.062 0.000 0.635 110 A CB -0.424 18.549 19.000 -0.044 0.000 0.810 110 A HN 0.179 nan 8.150 nan 0.000 0.446 111 L N -1.190 119.970 121.223 -0.105 0.000 2.627 111 L HA 0.037 4.377 4.340 -0.000 0.000 0.232 111 L C 0.270 176.863 176.870 -0.461 0.000 1.150 111 L CA -0.008 54.694 54.840 -0.229 0.000 0.917 111 L CB -0.030 41.934 42.059 -0.158 0.000 1.104 111 L HN 0.240 nan 8.230 nan 0.000 0.445 112 K N -1.472 118.768 120.400 -0.265 0.000 3.391 112 K HA -0.192 4.128 4.320 -0.000 0.000 0.307 112 K C -0.347 176.100 176.600 -0.254 0.000 1.304 112 K CA 0.826 56.965 56.287 -0.246 0.000 0.904 112 K CB -2.592 29.754 32.500 -0.258 0.000 1.293 112 K HN 0.189 nan 8.250 nan 0.000 0.470 113 F N 1.111 121.095 119.950 0.057 0.000 2.427 113 F HA 0.143 4.670 4.527 -0.000 0.000 0.352 113 F C 1.740 177.617 175.800 0.129 0.000 1.100 113 F CA -0.632 57.403 58.000 0.058 0.000 1.191 113 F CB 0.886 39.907 39.000 0.034 0.000 1.128 113 F HN -0.265 nan 8.300 nan 0.000 0.533 114 K N 1.261 121.794 120.400 0.222 0.000 2.243 114 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 114 K C -0.044 176.582 176.600 0.044 0.000 1.051 114 K CA 0.663 57.055 56.287 0.175 0.000 0.970 114 K CB 0.147 32.695 32.500 0.080 0.000 0.755 114 K HN 0.461 nan 8.250 nan 0.000 0.465 115 K N -0.277 119.998 120.400 -0.209 0.000 2.587 115 K HA 0.374 4.694 4.320 -0.000 0.000 0.276 115 K C -1.778 174.539 176.600 -0.472 0.000 0.956 115 K CA -0.741 55.221 56.287 -0.542 0.000 0.857 115 K CB 1.776 34.125 32.500 -0.251 0.000 1.431 115 K HN -0.132 nan 8.250 nan 0.000 0.420 116 V N -1.526 118.072 119.914 -0.526 0.000 3.188 116 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 116 V C -1.056 175.000 176.094 -0.062 0.000 1.232 116 V CA -0.687 61.457 62.300 -0.261 0.000 1.043 116 V CB 1.868 33.512 31.823 -0.298 0.000 1.068 116 V HN 0.683 nan 8.190 nan 0.000 0.439 117 S N 1.893 117.628 115.700 0.059 0.000 2.593 117 S HA 0.860 5.330 4.470 -0.000 0.000 0.297 117 S C -0.633 173.986 174.600 0.032 0.000 1.112 117 S CA -0.684 57.596 58.200 0.133 0.000 1.043 117 S CB 1.258 64.624 63.200 0.277 0.000 1.054 117 S HN 0.718 nan 8.310 nan 0.000 0.516 118 L N 2.324 123.589 121.223 0.070 0.000 2.362 118 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 118 L C -1.405 175.541 176.870 0.125 0.000 0.998 118 L CA -0.792 54.088 54.840 0.066 0.000 0.820 118 L CB 1.285 43.394 42.059 0.084 0.000 1.270 118 L HN 0.345 nan 8.230 nan 0.000 0.415 119 L N 2.710 124.013 121.223 0.133 0.000 2.324 119 L HA 0.626 4.966 4.340 -0.000 0.000 0.274 119 L C 0.238 177.279 176.870 0.284 0.000 1.012 119 L CA 0.116 55.155 54.840 0.332 0.000 0.859 119 L CB 1.590 43.839 42.059 0.317 0.000 1.224 119 L HN 0.626 nan 8.230 nan 0.000 0.429 120 G N 1.913 110.834 108.800 0.201 0.000 2.417 120 G HA2 0.385 4.345 3.960 -0.000 0.000 0.320 120 G HA3 0.385 4.345 3.960 -0.000 0.000 0.320 120 G C -2.069 172.503 174.900 -0.547 0.000 1.204 120 G CA -0.400 44.687 45.100 -0.023 0.000 0.923 120 G HN 0.421 nan 8.290 nan 0.000 0.466 121 W N 3.484 124.296 121.300 -0.813 0.000 2.349 121 W HA 0.568 5.228 4.660 -0.000 0.000 0.309 121 W C 0.610 176.798 176.519 -0.552 0.000 1.083 121 W CA -0.117 56.471 57.345 -1.263 0.000 1.224 121 W CB 0.814 29.552 29.460 -1.203 0.000 1.256 121 W HN 1.309 nan 8.180 nan 0.000 0.461 122 A N 4.406 126.937 122.820 -0.480 0.000 5.236 122 A HA -0.455 3.865 4.320 -0.000 0.000 0.326 122 A C 1.701 179.221 177.584 -0.106 0.000 1.825 122 A CA 2.342 54.193 52.037 -0.310 0.000 0.710 122 A CB -1.648 17.026 19.000 -0.543 0.000 1.383 122 A HN 0.564 nan 8.150 nan 0.000 0.386 123 D N -0.211 120.202 120.400 0.021 0.000 2.190 123 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 123 D C 1.925 178.406 176.300 0.301 0.000 0.992 123 D CA 2.102 56.311 54.000 0.348 0.000 0.854 123 D CB -0.723 40.435 40.800 0.597 0.000 0.936 123 D HN 0.843 nan 8.370 nan 0.000 0.462 124 G N -0.287 108.615 108.800 0.169 0.000 2.448 124 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 124 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 124 G C 1.630 176.604 174.900 0.124 0.000 1.135 124 G CA 0.808 46.047 45.100 0.230 0.000 0.784 124 G HN 0.400 nan 8.290 nan 0.000 0.543 125 G N 0.915 109.711 108.800 -0.006 0.000 2.408 125 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.215 125 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.215 125 G C 1.716 176.601 174.900 -0.025 0.000 1.156 125 G CA 0.467 45.555 45.100 -0.019 0.000 0.793 125 G HN 0.416 nan 8.290 nan 0.000 0.535 126 I N 1.126 121.633 120.570 -0.104 0.000 2.226 126 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 126 I C 2.949 178.967 176.117 -0.164 0.000 1.100 126 I CA 1.455 62.587 61.300 -0.280 0.000 1.374 126 I CB -0.492 37.058 38.000 -0.750 0.000 1.057 126 I HN 0.087 nan 8.210 nan 0.000 0.413 127 T N 0.825 115.398 114.554 0.032 0.000 2.746 127 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 127 T C 2.055 176.831 174.700 0.128 0.000 1.039 127 T CA 1.452 63.662 62.100 0.184 0.000 1.142 127 T CB -0.324 68.772 68.868 0.379 0.000 0.866 127 T HN 0.485 nan 8.240 nan 0.000 0.444 128 A N 1.149 124.034 122.820 0.110 0.000 1.902 128 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 128 A C 2.312 179.937 177.584 0.067 0.000 1.181 128 A CA 1.117 53.213 52.037 0.098 0.000 0.623 128 A CB -0.843 18.220 19.000 0.105 0.000 0.818 128 A HN 0.460 nan 8.150 nan 0.000 0.443 129 L N -0.489 120.752 121.223 0.029 0.000 2.012 129 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 129 L C 2.509 179.364 176.870 -0.025 0.000 1.073 129 L CA 1.456 56.297 54.840 0.002 0.000 0.748 129 L CB -0.521 41.521 42.059 -0.028 0.000 0.891 129 L HN 0.394 nan 8.230 nan 0.000 0.431 130 I N -0.318 120.229 120.570 -0.038 0.000 2.179 130 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 130 I C 2.801 178.895 176.117 -0.038 0.000 1.088 130 I CA 1.230 62.496 61.300 -0.056 0.000 1.357 130 I CB -0.534 37.455 38.000 -0.017 0.000 1.051 130 I HN 0.221 nan 8.210 nan 0.000 0.409 131 A N 0.804 123.664 122.820 0.066 0.000 1.902 131 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 131 A C 2.553 180.212 177.584 0.124 0.000 1.181 131 A CA 1.906 54.052 52.037 0.183 0.000 0.623 131 A CB -0.833 18.312 19.000 0.242 0.000 0.818 131 A HN 0.441 nan 8.150 nan 0.000 0.443 132 A N -0.245 122.623 122.820 0.080 0.000 1.902 132 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 132 A C 2.480 180.066 177.584 0.002 0.000 1.181 132 A CA 2.081 54.158 52.037 0.067 0.000 0.623 132 A CB -0.923 18.112 19.000 0.059 0.000 0.818 132 A HN 1.038 nan 8.150 nan 0.000 0.443 133 A N -0.369 122.417 122.820 -0.057 0.000 1.929 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 133 A C 2.095 179.575 177.584 -0.173 0.000 1.176 133 A CA 1.629 53.606 52.037 -0.100 0.000 0.628 133 A CB -0.289 18.635 19.000 -0.125 0.000 0.816 133 A HN 0.531 nan 8.150 nan 0.000 0.444 134 K N -1.916 118.283 120.400 -0.334 0.000 2.262 134 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 134 K C -0.499 175.655 176.600 -0.744 0.000 1.049 134 K CA 0.738 56.644 56.287 -0.634 0.000 0.979 134 K CB 0.080 31.983 32.500 -0.994 0.000 0.773 134 K HN 0.653 nan 8.250 nan 0.000 0.474 135 Y N 0.545 120.870 120.300 0.043 0.000 2.473 135 Y HA 0.191 4.741 4.550 -0.000 0.000 0.345 135 Y C -1.926 174.033 175.900 0.098 0.000 0.932 135 Y CA -2.001 56.137 58.100 0.063 0.000 1.124 135 Y CB 0.700 39.196 38.460 0.060 0.000 1.162 135 Y HN -0.013 nan 8.280 nan 0.000 0.629 136 P HA -0.215 nan 4.420 nan 0.000 0.218 136 P C 1.457 178.833 177.300 0.126 0.000 1.148 136 P CA 1.883 65.045 63.100 0.102 0.000 0.822 136 P CB 0.299 32.028 31.700 0.049 0.000 0.784 137 S N -2.555 113.236 115.700 0.151 0.000 2.522 137 S HA -0.120 4.349 4.470 -0.000 0.000 0.227 137 S C 1.925 176.643 174.600 0.197 0.000 0.986 137 S CA 0.125 58.411 58.200 0.144 0.000 0.929 137 S CB -1.182 62.094 63.200 0.128 0.000 0.769 137 S HN 0.063 nan 8.310 nan 0.000 0.529 138 Y N 1.445 121.801 120.300 0.093 0.000 2.497 138 Y HA 0.462 5.012 4.550 -0.000 0.000 0.265 138 Y C 0.156 176.108 175.900 0.085 0.000 1.111 138 Y CA -0.797 57.350 58.100 0.080 0.000 1.288 138 Y CB 0.364 38.867 38.460 0.072 0.000 1.082 138 Y HN 0.162 nan 8.280 nan 0.000 0.536 139 I N 0.747 121.380 120.570 0.105 0.000 2.321 139 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 139 I C 0.969 177.121 176.117 0.059 0.000 0.998 139 I CA -0.354 60.976 61.300 0.050 0.000 1.227 139 I CB 0.915 38.980 38.000 0.109 0.000 1.368 139 I HN 0.199 nan 8.210 nan 0.000 0.466 140 H N 7.596 126.635 119.070 -0.052 0.000 2.273 140 H HA 0.236 4.792 4.556 -0.000 0.000 0.311 140 H C 0.103 175.437 175.328 0.011 0.000 1.057 140 H CA 1.653 57.673 56.048 -0.047 0.000 1.360 140 H CB 0.682 30.380 29.762 -0.106 0.000 1.414 140 H HN 0.526 nan 8.280 nan 0.000 0.516 141 K N -0.380 120.000 120.400 -0.032 0.000 2.466 141 K HA 0.368 4.688 4.320 -0.000 0.000 0.260 141 K C -1.476 175.219 176.600 0.158 0.000 1.011 141 K CA -1.099 55.183 56.287 -0.009 0.000 0.871 141 K CB 3.050 35.503 32.500 -0.078 0.000 1.404 141 K HN 0.253 nan 8.250 nan 0.000 0.450 142 M N 1.179 120.936 119.600 0.260 0.000 2.371 142 M HA 0.397 4.877 4.480 -0.000 0.000 0.287 142 M C -2.065 174.372 176.300 0.227 0.000 1.149 142 M CA -0.749 54.684 55.300 0.221 0.000 0.929 142 M CB 2.065 34.759 32.600 0.157 0.000 1.683 142 M HN 0.339 nan 8.290 nan 0.000 0.470 143 V N 6.310 126.355 119.914 0.218 0.000 2.443 143 V HA 0.616 4.736 4.120 -0.000 0.000 0.293 143 V C -0.498 175.862 176.094 0.444 0.000 1.021 143 V CA -0.535 61.891 62.300 0.210 0.000 0.848 143 V CB 1.520 33.438 31.823 0.159 0.000 0.998 143 V HN 0.848 nan 8.190 nan 0.000 0.424 144 I N 1.896 122.719 120.570 0.422 0.000 2.828 144 I HA 0.980 5.150 4.170 -0.000 0.000 0.302 144 I C -1.249 175.251 176.117 0.638 0.000 1.101 144 I CA -0.808 60.772 61.300 0.467 0.000 1.031 144 I CB 2.494 40.614 38.000 0.200 0.000 1.231 144 I HN 0.799 nan 8.210 nan 0.000 0.427 145 W N 2.290 123.704 121.300 0.190 0.000 3.372 145 W HA 0.708 5.368 4.660 -0.000 0.000 0.315 145 W C 0.212 176.884 176.519 0.255 0.000 1.223 145 W CA -0.737 56.728 57.345 0.200 0.000 1.202 145 W CB 0.771 30.317 29.460 0.144 0.000 1.367 145 W HN 1.059 nan 8.180 nan 0.000 0.531 146 G N 0.394 109.415 108.800 0.368 0.000 2.160 146 G HA2 0.130 4.090 3.960 -0.000 0.000 0.251 146 G HA3 0.130 4.090 3.960 -0.000 0.000 0.251 146 G C 0.011 175.022 174.900 0.184 0.000 1.008 146 G CA 0.241 45.527 45.100 0.310 0.000 0.724 146 G HN 1.509 nan 8.290 nan 0.000 0.514 147 A N 0.068 122.955 122.820 0.111 0.000 2.295 147 A HA 0.779 5.099 4.320 -0.000 0.000 0.318 147 A C 0.178 177.716 177.584 -0.077 0.000 1.134 147 A CA 0.001 52.035 52.037 -0.005 0.000 0.827 147 A CB 0.718 19.706 19.000 -0.021 0.000 1.136 147 A HN 1.089 nan 8.150 nan 0.000 0.493 148 N N 0.318 118.874 118.700 -0.239 0.000 2.295 148 N HA 0.445 5.185 4.740 -0.000 0.000 0.293 148 N C -0.154 175.149 175.510 -0.345 0.000 1.040 148 N CA -0.021 52.718 53.050 -0.518 0.000 0.840 148 N CB 2.053 39.838 38.487 -1.169 0.000 1.468 148 N HN 0.494 nan 8.380 nan 0.000 0.478 149 A N 1.085 123.851 122.820 -0.091 0.000 2.238 149 A HA 0.188 4.507 4.320 -0.000 0.000 0.208 149 A C -0.343 177.320 177.584 0.131 0.000 1.177 149 A CA 0.513 52.589 52.037 0.064 0.000 0.804 149 A CB -0.673 18.538 19.000 0.353 0.000 0.823 149 A HN 0.815 nan 8.150 nan 0.000 0.482 150 Y N -5.499 114.715 120.300 -0.145 0.000 2.713 150 Y HA 0.612 5.162 4.550 -0.000 0.000 0.335 150 Y C -1.249 174.665 175.900 0.024 0.000 1.222 150 Y CA -1.661 56.394 58.100 -0.074 0.000 1.061 150 Y CB 0.845 39.270 38.460 -0.058 0.000 1.314 150 Y HN -0.184 nan 8.280 nan 0.000 0.453 151 V N 2.173 122.173 119.914 0.142 0.000 2.448 151 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 151 V C 0.011 176.196 176.094 0.151 0.000 1.025 151 V CA 0.029 62.397 62.300 0.113 0.000 0.859 151 V CB 1.350 33.289 31.823 0.194 0.000 0.988 151 V HN 1.046 nan 8.190 nan 0.000 0.431 152 T N -0.550 114.065 114.554 0.103 0.000 2.919 152 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 152 T C 0.602 175.312 174.700 0.016 0.000 1.020 152 T CA -0.602 61.556 62.100 0.097 0.000 0.994 152 T CB 1.550 70.491 68.868 0.122 0.000 1.180 152 T HN 0.428 nan 8.240 nan 0.000 0.566 153 D N -0.021 120.385 120.400 0.009 0.000 2.117 153 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 153 D C 1.795 178.067 176.300 -0.046 0.000 0.987 153 D CA 1.369 55.359 54.000 -0.017 0.000 0.829 153 D CB -0.187 40.608 40.800 -0.007 0.000 0.961 153 D HN 0.847 nan 8.370 nan 0.000 0.460 154 E N 0.533 120.719 120.200 -0.024 0.000 2.110 154 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 154 E C 1.236 177.757 176.600 -0.132 0.000 0.988 154 E CA 1.100 57.481 56.400 -0.032 0.000 0.804 154 E CB 0.213 29.943 29.700 0.050 0.000 0.745 154 E HN 0.165 nan 8.360 nan 0.000 0.458 155 D N -0.007 120.281 120.400 -0.187 0.000 2.097 155 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 155 D C 2.135 177.882 176.300 -0.923 0.000 0.984 155 D CA 1.006 54.683 54.000 -0.538 0.000 0.826 155 D CB -0.245 40.315 40.800 -0.400 0.000 0.973 155 D HN 0.085 nan 8.370 nan 0.000 0.460 156 S N 0.627 116.049 115.700 -0.462 0.000 2.370 156 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 156 S C 2.003 176.496 174.600 -0.178 0.000 1.033 156 S CA 0.932 58.983 58.200 -0.249 0.000 1.011 156 S CB -0.074 63.084 63.200 -0.070 0.000 0.852 156 S HN 0.230 nan 8.310 nan 0.000 0.457 157 M N 0.724 120.230 119.600 -0.157 0.000 2.132 157 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 157 M C 2.073 178.324 176.300 -0.082 0.000 1.065 157 M CA 1.187 56.438 55.300 -0.081 0.000 1.122 157 M CB -1.351 31.214 32.600 -0.058 0.000 1.365 157 M HN 0.298 nan 8.290 nan 0.000 0.411 158 I N -0.871 119.594 120.570 -0.175 0.000 2.179 158 I HA -0.348 3.821 4.170 -0.000 0.000 0.242 158 I C 2.388 178.533 176.117 0.047 0.000 1.088 158 I CA 1.581 62.814 61.300 -0.111 0.000 1.357 158 I CB -0.616 37.273 38.000 -0.184 0.000 1.051 158 I HN 0.223 nan 8.210 nan 0.000 0.409 159 Y N 0.441 120.772 120.300 0.052 0.000 2.165 159 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 159 Y C 2.662 178.618 175.900 0.095 0.000 1.155 159 Y CA 0.698 58.862 58.100 0.106 0.000 1.164 159 Y CB -0.321 38.129 38.460 -0.017 0.000 0.978 159 Y HN 0.135 nan 8.280 nan 0.000 0.513 160 E N 0.506 120.818 120.200 0.187 0.000 2.160 160 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 160 E C 2.255 178.923 176.600 0.112 0.000 0.991 160 E CA 1.170 57.640 56.400 0.117 0.000 0.810 160 E CB -0.525 29.212 29.700 0.062 0.000 0.742 160 E HN 0.393 nan 8.360 nan 0.000 0.466 161 G N -0.609 108.251 108.800 0.100 0.000 2.848 161 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 161 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 161 G C 1.330 176.301 174.900 0.117 0.000 1.152 161 G CA 0.256 45.405 45.100 0.082 0.000 0.789 161 G HN 0.280 nan 8.290 nan 0.000 0.531 162 I N -1.026 119.657 120.570 0.189 0.000 3.790 162 I HA 0.119 4.289 4.170 -0.000 0.000 0.305 162 I C 2.526 178.904 176.117 0.435 0.000 1.253 162 I CA -0.208 61.268 61.300 0.293 0.000 1.355 162 I CB 0.001 38.161 38.000 0.268 0.000 1.137 162 I HN 0.073 nan 8.210 nan 0.000 0.435 163 R N 1.473 122.126 120.500 0.254 0.000 2.133 163 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 163 R C 0.821 177.135 176.300 0.024 0.000 1.137 163 R CA 1.872 58.047 56.100 0.126 0.000 0.947 163 R CB -0.278 30.063 30.300 0.069 0.000 0.865 163 R HN 0.156 nan 8.270 nan 0.000 0.437 164 D N 1.030 121.469 120.400 0.066 0.000 2.402 164 D HA -0.004 4.636 4.640 -0.000 0.000 0.235 164 D C 1.425 177.695 176.300 -0.050 0.000 1.226 164 D CA 0.071 54.064 54.000 -0.012 0.000 0.918 164 D CB 1.444 42.271 40.800 0.045 0.000 1.043 164 D HN 0.198 nan 8.370 nan 0.000 0.506 165 V N 2.315 121.952 119.914 -0.461 0.000 2.594 165 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 165 V C 2.119 178.070 176.094 -0.237 0.000 1.069 165 V CA 1.869 63.604 62.300 -0.941 0.000 1.082 165 V CB -0.962 29.881 31.823 -1.634 0.000 0.680 165 V HN 0.515 nan 8.190 nan 0.000 0.469 166 S N 0.631 116.324 115.700 -0.012 0.000 2.419 166 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 166 S C 1.845 176.542 174.600 0.161 0.000 1.016 166 S CA 1.503 59.793 58.200 0.150 0.000 0.974 166 S CB -0.626 62.659 63.200 0.141 0.000 0.786 166 S HN 0.745 nan 8.310 nan 0.000 0.492 167 K N -0.531 119.981 120.400 0.187 0.000 2.444 167 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 167 K C -0.378 176.408 176.600 0.311 0.000 1.024 167 K CA -0.319 56.093 56.287 0.208 0.000 1.077 167 K CB 0.072 32.671 32.500 0.166 0.000 0.833 167 K HN 0.365 nan 8.250 nan 0.000 0.517 168 W N 2.524 123.864 121.300 0.067 0.000 2.112 168 W HA -0.007 4.653 4.660 -0.000 0.000 0.349 168 W C 1.119 177.685 176.519 0.079 0.000 1.289 168 W CA -0.737 56.655 57.345 0.078 0.000 1.256 168 W CB 0.194 29.730 29.460 0.127 0.000 1.148 168 W HN -0.044 nan 8.180 nan 0.000 0.590 169 S N 0.586 116.438 115.700 0.253 0.000 2.576 169 S HA -0.045 4.425 4.470 -0.000 0.000 0.272 169 S C 0.996 175.714 174.600 0.197 0.000 1.352 169 S CA -0.122 58.174 58.200 0.160 0.000 1.021 169 S CB 1.168 64.417 63.200 0.081 0.000 0.887 169 S HN 0.521 nan 8.310 nan 0.000 0.542 170 E N 1.656 121.936 120.200 0.134 0.000 2.106 170 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 170 E C 2.244 178.906 176.600 0.104 0.000 0.984 170 E CA 1.789 58.260 56.400 0.119 0.000 0.806 170 E CB -0.259 29.487 29.700 0.076 0.000 0.750 170 E HN 0.842 nan 8.360 nan 0.000 0.458 171 R N -0.337 120.211 120.500 0.082 0.000 2.075 171 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 171 R C 2.224 178.571 176.300 0.077 0.000 1.126 171 R CA 1.892 58.025 56.100 0.056 0.000 0.963 171 R CB -1.237 29.081 30.300 0.030 0.000 0.858 171 R HN 0.259 nan 8.270 nan 0.000 0.435 172 T N -1.865 112.768 114.554 0.131 0.000 3.043 172 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 172 T C 1.968 176.852 174.700 0.307 0.000 1.094 172 T CA 0.662 62.878 62.100 0.193 0.000 1.127 172 T CB -0.006 68.964 68.868 0.170 0.000 0.905 172 T HN 0.354 nan 8.240 nan 0.000 0.490 173 R N 1.075 121.756 120.500 0.303 0.000 2.100 173 R HA 0.167 4.507 4.340 -0.000 0.000 0.220 173 R C 2.371 178.655 176.300 -0.026 0.000 1.091 173 R CA 0.595 56.827 56.100 0.219 0.000 0.986 173 R CB -0.082 30.422 30.300 0.339 0.000 0.888 173 R HN 0.293 nan 8.270 nan 0.000 0.444 174 K N 0.754 121.168 120.400 0.024 0.000 2.032 174 K HA -0.174 4.146 4.320 -0.000 0.000 0.218 174 K C -0.869 175.673 176.600 -0.097 0.000 1.054 174 K CA 2.342 58.615 56.287 -0.023 0.000 0.941 174 K CB -1.033 31.468 32.500 0.001 0.000 0.720 174 K HN 0.326 nan 8.250 nan 0.000 0.449 175 P HA -0.182 nan 4.420 nan 0.000 0.215 175 P C 1.457 178.605 177.300 -0.253 0.000 1.153 175 P CA 1.599 64.616 63.100 -0.137 0.000 0.853 175 P CB -0.053 31.594 31.700 -0.088 0.000 0.788 176 L N -0.524 120.468 121.223 -0.385 0.000 2.179 176 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 176 L C 2.892 179.387 176.870 -0.625 0.000 1.096 176 L CA 1.164 55.644 54.840 -0.600 0.000 0.779 176 L CB -0.852 40.643 42.059 -0.940 0.000 0.922 176 L HN 0.010 nan 8.230 nan 0.000 0.443 177 E N 0.516 120.368 120.200 -0.579 0.000 2.106 177 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 177 E C 2.224 178.771 176.600 -0.088 0.000 0.984 177 E CA 1.049 57.323 56.400 -0.210 0.000 0.806 177 E CB 0.083 29.781 29.700 -0.003 0.000 0.750 177 E HN 0.450 nan 8.360 nan 0.000 0.458 178 A N 0.674 123.414 122.820 -0.133 0.000 1.968 178 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 178 A C 2.039 179.540 177.584 -0.138 0.000 1.169 178 A CA 0.900 52.879 52.037 -0.096 0.000 0.638 178 A CB -0.378 18.569 19.000 -0.088 0.000 0.812 178 A HN 0.348 nan 8.150 nan 0.000 0.446 179 L N -1.964 119.098 121.223 -0.267 0.000 2.095 179 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 179 L C 1.993 178.617 176.870 -0.409 0.000 1.080 179 L CA 1.864 56.447 54.840 -0.428 0.000 0.759 179 L CB -0.458 41.157 42.059 -0.740 0.000 0.914 179 L HN 0.474 nan 8.230 nan 0.000 0.439 180 Y N -0.476 119.783 120.300 -0.068 0.000 2.498 180 Y HA 0.527 5.077 4.550 -0.000 0.000 0.259 180 Y C 1.251 177.194 175.900 0.071 0.000 1.086 180 Y CA -0.060 58.061 58.100 0.035 0.000 1.287 180 Y CB 0.155 38.744 38.460 0.214 0.000 1.146 180 Y HN 0.187 nan 8.280 nan 0.000 0.523 181 G N -0.124 108.794 108.800 0.196 0.000 2.719 181 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.686 181 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.686 181 G C -0.263 174.800 174.900 0.272 0.000 1.201 181 G CA -0.259 44.953 45.100 0.187 0.000 0.768 181 G HN 0.198 nan 8.290 nan 0.000 0.629 182 Y N 1.122 121.513 120.300 0.152 0.000 2.081 182 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 182 Y C 2.635 178.613 175.900 0.130 0.000 1.163 182 Y CA 2.986 61.191 58.100 0.175 0.000 1.135 182 Y CB -0.131 38.385 38.460 0.092 0.000 0.970 182 Y HN 0.690 nan 8.280 nan 0.000 0.498 183 D N -0.988 119.517 120.400 0.175 0.000 2.137 183 D HA -0.291 4.349 4.640 -0.000 0.000 0.189 183 D C 2.015 178.308 176.300 -0.013 0.000 0.998 183 D CA 2.125 56.163 54.000 0.064 0.000 0.839 183 D CB -1.101 39.773 40.800 0.123 0.000 0.962 183 D HN 0.482 nan 8.370 nan 0.000 0.446 184 Y N 0.202 120.483 120.300 -0.032 0.000 2.181 184 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 184 Y C 2.178 177.990 175.900 -0.145 0.000 1.146 184 Y CA 1.143 59.198 58.100 -0.075 0.000 1.164 184 Y CB -0.498 37.948 38.460 -0.023 0.000 0.982 184 Y HN -0.045 nan 8.280 nan 0.000 0.515 185 F N 0.489 120.296 119.950 -0.239 0.000 2.069 185 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 185 F C 2.282 177.750 175.800 -0.553 0.000 1.113 185 F CA 1.712 59.476 58.000 -0.393 0.000 1.214 185 F CB -1.229 37.632 39.000 -0.231 0.000 0.978 185 F HN 0.039 nan 8.300 nan 0.000 0.474 186 A N 0.665 122.938 122.820 -0.910 0.000 1.877 186 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 186 A C 2.488 179.710 177.584 -0.603 0.000 1.186 186 A CA 2.928 54.373 52.037 -0.986 0.000 0.620 186 A CB -1.504 16.931 19.000 -0.942 0.000 0.822 186 A HN 0.496 nan 8.150 nan 0.000 0.443 187 R N -0.952 119.284 120.500 -0.441 0.000 2.081 187 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 187 R C 2.254 178.349 176.300 -0.341 0.000 1.131 187 R CA 2.419 58.328 56.100 -0.319 0.000 0.960 187 R CB -2.155 28.009 30.300 -0.227 0.000 0.856 187 R HN 0.564 nan 8.270 nan 0.000 0.436 188 T N -0.534 113.722 114.554 -0.496 0.000 2.904 188 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 188 T C 2.105 176.675 174.700 -0.217 0.000 1.059 188 T CA 1.187 63.046 62.100 -0.401 0.000 1.137 188 T CB -0.738 67.706 68.868 -0.707 0.000 0.879 188 T HN 0.682 nan 8.240 nan 0.000 0.467 189 C N 1.887 120.979 119.300 -0.346 0.000 2.425 189 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 189 C C 2.583 177.505 174.990 -0.114 0.000 1.280 189 C CA 0.769 59.635 59.018 -0.252 0.000 1.744 189 C CB -1.049 26.375 27.740 -0.527 0.000 1.989 189 C HN 0.570 nan 8.230 nan 0.000 0.491 190 E N 0.254 120.340 120.200 -0.190 0.000 2.072 190 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 190 E C 2.222 178.738 176.600 -0.141 0.000 0.985 190 E CA 1.106 57.425 56.400 -0.135 0.000 0.801 190 E CB -0.136 29.475 29.700 -0.148 0.000 0.750 190 E HN 0.659 nan 8.360 nan 0.000 0.452 191 K N 0.009 120.324 120.400 -0.141 0.000 2.148 191 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 191 K C 1.787 178.075 176.600 -0.521 0.000 1.050 191 K CA 1.028 57.225 56.287 -0.150 0.000 0.942 191 K CB -0.153 32.383 32.500 0.060 0.000 0.724 191 K HN 0.214 nan 8.250 nan 0.000 0.446 192 W N 1.435 122.255 121.300 -0.800 0.000 2.379 192 W HA -0.201 4.459 4.660 -0.000 0.000 0.307 192 W C 1.638 177.717 176.519 -0.733 0.000 1.200 192 W CA 1.011 57.588 57.345 -1.279 0.000 1.297 192 W CB -0.332 28.711 29.460 -0.694 0.000 1.140 192 W HN -0.286 nan 8.180 nan 0.000 0.507 193 V N 1.437 121.134 119.914 -0.362 0.000 2.287 193 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 193 V C 2.068 177.904 176.094 -0.429 0.000 1.053 193 V CA 2.469 64.528 62.300 -0.401 0.000 1.027 193 V CB -0.995 30.800 31.823 -0.047 0.000 0.646 193 V HN 0.126 nan 8.190 nan 0.000 0.447 194 D N 0.498 120.700 120.400 -0.331 0.000 2.144 194 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 194 D C 2.196 178.304 176.300 -0.320 0.000 0.978 194 D CA 1.567 55.421 54.000 -0.242 0.000 0.833 194 D CB -0.508 40.194 40.800 -0.164 0.000 0.961 194 D HN 0.497 nan 8.370 nan 0.000 0.470 195 G N 0.908 109.392 108.800 -0.528 0.000 2.408 195 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 195 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 195 G C 1.657 176.351 174.900 -0.344 0.000 1.150 195 G CA 0.048 44.851 45.100 -0.495 0.000 0.776 195 G HN 0.303 nan 8.290 nan 0.000 0.542 196 I N -0.440 119.776 120.570 -0.590 0.000 2.716 196 I HA 0.108 4.278 4.170 -0.000 0.000 0.259 196 I C 2.597 178.684 176.117 -0.050 0.000 1.172 196 I CA 0.162 61.305 61.300 -0.261 0.000 1.478 196 I CB 0.117 37.480 38.000 -1.063 0.000 1.104 196 I HN 0.021 nan 8.210 nan 0.000 0.439 197 R N 0.640 121.025 120.500 -0.190 0.000 2.236 197 R HA -0.140 4.200 4.340 -0.000 0.000 0.208 197 R C 2.091 178.304 176.300 -0.145 0.000 1.036 197 R CA 1.091 57.162 56.100 -0.048 0.000 1.001 197 R CB -0.239 30.044 30.300 -0.028 0.000 0.896 197 R HN 0.630 nan 8.270 nan 0.000 0.464 198 Q N -0.075 119.611 119.800 -0.190 0.000 2.226 198 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 198 Q C 1.259 177.107 176.000 -0.253 0.000 0.975 198 Q CA 1.461 57.149 55.803 -0.192 0.000 0.866 198 Q CB -0.390 28.172 28.738 -0.294 0.000 0.915 198 Q HN 0.287 nan 8.270 nan 0.000 0.440 199 F N 1.344 121.269 119.950 -0.042 0.000 2.293 199 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 199 F C 2.304 178.061 175.800 -0.073 0.000 1.086 199 F CA 0.948 58.943 58.000 -0.008 0.000 1.375 199 F CB -0.117 38.912 39.000 0.048 0.000 1.045 199 F HN 0.060 nan 8.300 nan 0.000 0.516 200 K N 0.203 120.568 120.400 -0.058 0.000 2.152 200 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 200 K C 1.644 178.158 176.600 -0.145 0.000 1.048 200 K CA 1.564 57.769 56.287 -0.137 0.000 0.933 200 K CB -0.551 31.795 32.500 -0.258 0.000 0.721 200 K HN 0.303 nan 8.250 nan 0.000 0.447 201 H N -0.327 118.786 119.070 0.072 0.000 2.548 201 H HA 0.118 4.674 4.556 -0.000 0.000 0.268 201 H C 0.406 175.760 175.328 0.044 0.000 0.975 201 H CA 0.272 56.343 56.048 0.040 0.000 1.195 201 H CB -0.199 29.568 29.762 0.008 0.000 1.397 201 H HN 0.131 nan 8.280 nan 0.000 0.572 202 L N 1.510 122.814 121.223 0.136 0.000 2.439 202 L HA 0.272 4.612 4.340 -0.000 0.000 0.259 202 L C -1.913 175.007 176.870 0.084 0.000 1.129 202 L CA -2.084 52.823 54.840 0.112 0.000 0.803 202 L CB 0.126 42.269 42.059 0.141 0.000 1.161 202 L HN -0.160 nan 8.230 nan 0.000 0.462 203 P HA -0.021 nan 4.420 nan 0.000 0.264 203 P C -0.575 176.740 177.300 0.024 0.000 1.183 203 P CA 0.336 63.452 63.100 0.028 0.000 0.763 203 P CB 0.214 31.918 31.700 0.006 0.000 0.807 204 D N 1.944 122.347 120.400 0.006 0.000 3.039 204 D HA -0.205 4.435 4.640 -0.000 0.000 0.222 204 D C 0.969 177.287 176.300 0.030 0.000 1.179 204 D CA 1.485 55.467 54.000 -0.030 0.000 0.880 204 D CB -1.804 38.945 40.800 -0.084 0.000 1.115 204 D HN 0.822 nan 8.370 nan 0.000 0.416 205 G N 0.857 109.712 108.800 0.091 0.000 2.296 205 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.282 205 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.282 205 G C 0.157 175.182 174.900 0.208 0.000 1.014 205 G CA 0.721 45.917 45.100 0.160 0.000 0.812 205 G HN 0.627 nan 8.290 nan 0.000 0.508 206 N N -0.415 118.376 118.700 0.152 0.000 2.454 206 N HA 0.386 5.126 4.740 -0.000 0.000 0.260 206 N C 1.492 177.067 175.510 0.108 0.000 1.218 206 N CA 0.320 53.450 53.050 0.134 0.000 0.904 206 N CB 0.241 38.784 38.487 0.093 0.000 1.065 206 N HN 0.234 nan 8.380 nan 0.000 0.462 207 I N 0.932 121.475 120.570 -0.044 0.000 3.345 207 I HA 0.054 4.224 4.170 -0.000 0.000 0.258 207 I C 0.816 176.877 176.117 -0.094 0.000 1.134 207 I CA 0.175 61.272 61.300 -0.339 0.000 1.457 207 I CB 0.287 37.870 38.000 -0.695 0.000 1.425 207 I HN 0.725 nan 8.210 nan 0.000 0.461 208 C N -1.080 118.187 119.300 -0.055 0.000 3.543 208 C HA 0.426 4.886 4.460 -0.000 0.000 0.281 208 C C 1.794 176.775 174.990 -0.014 0.000 2.362 208 C CA -0.794 58.178 59.018 -0.077 0.000 1.649 208 C CB -1.122 26.497 27.740 -0.203 0.000 3.429 208 C HN 0.284 nan 8.230 nan 0.000 0.407 209 R N 1.489 122.082 120.500 0.156 0.000 2.105 209 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 209 R C 2.334 178.688 176.300 0.090 0.000 1.135 209 R CA 2.258 58.483 56.100 0.209 0.000 0.967 209 R CB -0.410 29.993 30.300 0.173 0.000 0.861 209 R HN 0.880 nan 8.270 nan 0.000 0.442 210 H N 0.022 119.093 119.070 0.001 0.000 2.524 210 H HA -0.006 4.550 4.556 -0.000 0.000 0.282 210 H C 1.538 176.854 175.328 -0.021 0.000 1.016 210 H CA 0.890 56.925 56.048 -0.021 0.000 1.270 210 H CB -0.105 29.648 29.762 -0.014 0.000 1.394 210 H HN 0.252 nan 8.280 nan 0.000 0.568 211 L N 0.380 121.308 121.223 -0.492 0.000 2.513 211 L HA 0.095 4.435 4.340 -0.000 0.000 0.222 211 L C 2.508 179.285 176.870 -0.155 0.000 1.096 211 L CA -0.051 54.577 54.840 -0.354 0.000 0.857 211 L CB 0.002 41.798 42.059 -0.438 0.000 1.026 211 L HN 0.101 nan 8.230 nan 0.000 0.469 212 L N 0.651 121.815 121.223 -0.099 0.000 2.013 212 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 212 L C -0.304 176.554 176.870 -0.021 0.000 1.073 212 L CA 1.605 56.428 54.840 -0.030 0.000 0.753 212 L CB -1.868 40.200 42.059 0.014 0.000 0.890 212 L HN 0.238 nan 8.230 nan 0.000 0.432 213 P HA -0.108 nan 4.420 nan 0.000 0.228 213 P C 1.085 178.375 177.300 -0.016 0.000 1.151 213 P CA 1.140 64.233 63.100 -0.012 0.000 0.770 213 P CB -0.013 31.679 31.700 -0.014 0.000 0.786 214 R N -1.230 119.250 120.500 -0.034 0.000 2.334 214 R HA 0.152 4.492 4.340 -0.000 0.000 0.216 214 R C 0.007 176.292 176.300 -0.026 0.000 0.905 214 R CA -0.037 56.044 56.100 -0.033 0.000 1.064 214 R CB 0.128 30.396 30.300 -0.053 0.000 1.046 214 R HN 0.076 nan 8.270 nan 0.000 0.508 215 V N 2.496 122.400 119.914 -0.017 0.000 2.479 215 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 215 V C 1.036 177.137 176.094 0.011 0.000 1.031 215 V CA 0.554 62.855 62.300 0.001 0.000 1.038 215 V CB 1.246 33.078 31.823 0.014 0.000 0.981 215 V HN 0.309 nan 8.190 nan 0.000 0.478 216 Q N 2.678 122.487 119.800 0.016 0.000 2.281 216 Q HA 0.136 4.476 4.340 -0.000 0.000 0.215 216 Q C 0.706 176.716 176.000 0.016 0.000 0.867 216 Q CA -0.090 55.722 55.803 0.015 0.000 0.940 216 Q CB 0.801 29.548 28.738 0.015 0.000 1.111 216 Q HN 0.929 nan 8.270 nan 0.000 0.513 217 C N 0.019 119.332 119.300 0.022 0.000 2.351 217 C HA 0.673 5.133 4.460 -0.000 0.000 0.359 217 C C -2.455 172.559 174.990 0.040 0.000 1.193 217 C CA -2.412 56.610 59.018 0.007 0.000 2.270 217 C CB 0.684 28.427 27.740 0.004 0.000 2.369 217 C HN 0.018 nan 8.230 nan 0.000 0.553 218 P HA 0.398 nan 4.420 nan 0.000 0.267 218 P C -0.482 177.019 177.300 0.335 0.000 1.205 218 P CA 0.840 64.027 63.100 0.144 0.000 0.765 218 P CB 0.457 32.149 31.700 -0.014 0.000 0.828 219 A N 3.356 126.382 122.820 0.343 0.000 2.414 219 A HA 0.681 5.001 4.320 -0.000 0.000 0.306 219 A C -1.580 175.924 177.584 -0.133 0.000 1.054 219 A CA -0.603 51.546 52.037 0.186 0.000 0.724 219 A CB 1.072 20.139 19.000 0.112 0.000 1.267 219 A HN 0.510 nan 8.150 nan 0.000 0.418 220 L N 2.945 123.873 121.223 -0.493 0.000 2.319 220 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 220 L C -1.265 175.476 176.870 -0.215 0.000 1.005 220 L CA -0.235 54.200 54.840 -0.675 0.000 0.828 220 L CB 0.873 42.108 42.059 -1.372 0.000 1.227 220 L HN 0.561 nan 8.230 nan 0.000 0.415 221 I N 6.046 126.560 120.570 -0.094 0.000 2.312 221 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 221 I C -0.488 175.689 176.117 0.099 0.000 1.008 221 I CA -0.658 60.679 61.300 0.063 0.000 1.226 221 I CB 1.518 39.563 38.000 0.075 0.000 1.371 221 I HN 0.272 nan 8.210 nan 0.000 0.468 222 V N 5.532 125.579 119.914 0.221 0.000 2.532 222 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 222 V C -0.684 175.612 176.094 0.338 0.000 1.041 222 V CA -0.639 61.804 62.300 0.239 0.000 0.926 222 V CB 1.626 33.573 31.823 0.208 0.000 0.992 222 V HN 0.647 nan 8.190 nan 0.000 0.457 223 H N 1.761 120.922 119.070 0.152 0.000 2.759 223 H HA 0.633 5.189 4.556 -0.000 0.000 0.354 223 H C 0.045 175.438 175.328 0.107 0.000 1.074 223 H CA -0.072 56.068 56.048 0.153 0.000 1.226 223 H CB 1.814 31.641 29.762 0.107 0.000 1.648 223 H HN 0.833 nan 8.280 nan 0.000 0.529 224 G N 3.175 111.741 108.800 -0.390 0.000 2.338 224 G HA2 0.125 4.084 3.960 -0.000 0.000 0.295 224 G HA3 0.125 4.084 3.960 -0.000 0.000 0.295 224 G C 0.278 174.979 174.900 -0.331 0.000 1.132 224 G CA -0.496 44.462 45.100 -0.236 0.000 0.922 224 G HN 0.877 nan 8.290 nan 0.000 0.427 225 E N 1.662 121.807 120.200 -0.091 0.000 2.267 225 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 225 E C 1.438 178.056 176.600 0.029 0.000 0.998 225 E CA 0.775 57.196 56.400 0.034 0.000 0.830 225 E CB 0.203 29.927 29.700 0.040 0.000 0.751 225 E HN 0.514 nan 8.360 nan 0.000 0.491 226 K N 1.062 121.461 120.400 -0.002 0.000 2.397 226 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 226 K C -0.018 176.603 176.600 0.036 0.000 1.022 226 K CA -0.197 56.108 56.287 0.029 0.000 1.141 226 K CB 0.366 32.890 32.500 0.040 0.000 0.857 226 K HN -0.029 nan 8.250 nan 0.000 0.514 227 D N 2.658 123.061 120.400 0.006 0.000 2.412 227 D HA -0.025 4.615 4.640 -0.000 0.000 0.257 227 D C -1.382 174.952 176.300 0.058 0.000 1.217 227 D CA -1.345 52.687 54.000 0.052 0.000 0.897 227 D CB 1.249 42.057 40.800 0.013 0.000 1.132 227 D HN 0.081 nan 8.370 nan 0.000 0.493 228 P HA 0.026 nan 4.420 nan 0.000 0.240 228 P C 1.332 178.607 177.300 -0.041 0.000 1.190 228 P CA 0.256 63.356 63.100 -0.001 0.000 0.781 228 P CB 0.536 32.228 31.700 -0.013 0.000 0.931 229 L N -1.120 120.047 121.223 -0.093 0.000 2.408 229 L HA 0.181 4.521 4.340 -0.000 0.000 0.215 229 L C 0.587 177.407 176.870 -0.083 0.000 1.081 229 L CA 0.347 55.090 54.840 -0.162 0.000 0.840 229 L CB 0.271 42.065 42.059 -0.442 0.000 1.002 229 L HN -0.298 nan 8.230 nan 0.000 0.468 230 V N 0.760 120.676 119.914 0.004 0.000 2.380 230 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 230 V C -2.375 173.784 176.094 0.108 0.000 1.015 230 V CA -1.553 60.794 62.300 0.078 0.000 0.834 230 V CB 1.391 33.333 31.823 0.198 0.000 1.009 230 V HN -0.073 nan 8.190 nan 0.000 0.428 231 P HA 0.119 nan 4.420 nan 0.000 0.267 231 P C 0.863 177.984 177.300 -0.299 0.000 1.200 231 P CA -0.275 62.715 63.100 -0.182 0.000 0.772 231 P CB 0.537 32.005 31.700 -0.387 0.000 0.855 232 R N 2.680 123.085 120.500 -0.158 0.000 2.193 232 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 232 R C 1.722 177.862 176.300 -0.266 0.000 1.110 232 R CA 1.686 57.537 56.100 -0.416 0.000 0.988 232 R CB -1.363 28.851 30.300 -0.144 0.000 0.871 232 R HN 0.448 nan 8.270 nan 0.000 0.458 233 F N 0.012 119.896 119.950 -0.109 0.000 2.307 233 F HA -0.075 4.452 4.527 -0.000 0.000 0.301 233 F C 1.761 177.544 175.800 -0.028 0.000 1.076 233 F CA 0.828 58.784 58.000 -0.073 0.000 1.383 233 F CB -0.675 38.262 39.000 -0.104 0.000 1.055 233 F HN -0.038 nan 8.300 nan 0.000 0.526 234 H N 0.669 119.493 119.070 -0.411 0.000 2.395 234 H HA 0.172 4.728 4.556 -0.000 0.000 0.299 234 H C 2.363 177.716 175.328 0.043 0.000 1.070 234 H CA 1.210 57.151 56.048 -0.179 0.000 1.356 234 H CB -0.438 29.078 29.762 -0.409 0.000 1.401 234 H HN 0.452 nan 8.280 nan 0.000 0.524 235 A N 0.783 123.618 122.820 0.025 0.000 1.929 235 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 235 A C 2.034 179.701 177.584 0.137 0.000 1.176 235 A CA 1.323 53.389 52.037 0.050 0.000 0.628 235 A CB -0.045 18.869 19.000 -0.142 0.000 0.816 235 A HN 0.257 nan 8.150 nan 0.000 0.444 236 D N -0.935 119.545 120.400 0.133 0.000 2.144 236 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 236 D C 1.613 178.057 176.300 0.240 0.000 0.984 236 D CA 1.172 55.288 54.000 0.193 0.000 0.834 236 D CB -0.352 40.551 40.800 0.172 0.000 0.955 236 D HN 0.478 nan 8.370 nan 0.000 0.465 237 F N 1.541 121.611 119.950 0.200 0.000 2.113 237 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 237 F C 2.256 178.207 175.800 0.251 0.000 1.103 237 F CA 1.026 59.182 58.000 0.260 0.000 1.248 237 F CB -0.208 39.058 39.000 0.443 0.000 0.999 237 F HN -0.170 nan 8.300 nan 0.000 0.475 238 I N -0.419 120.370 120.570 0.365 0.000 2.226 238 I HA -0.357 3.813 4.170 -0.000 0.000 0.245 238 I C 2.626 178.810 176.117 0.111 0.000 1.100 238 I CA 1.830 63.264 61.300 0.223 0.000 1.374 238 I CB -0.893 37.252 38.000 0.240 0.000 1.057 238 I HN 0.311 nan 8.210 nan 0.000 0.413 239 H N 1.718 120.800 119.070 0.021 0.000 2.353 239 H HA -0.227 4.329 4.556 -0.000 0.000 0.300 239 H C 2.331 177.595 175.328 -0.107 0.000 1.090 239 H CA 1.766 57.801 56.048 -0.023 0.000 1.327 239 H CB 0.166 29.925 29.762 -0.005 0.000 1.383 239 H HN 0.220 nan 8.280 nan 0.000 0.508 240 K N -0.325 119.876 120.400 -0.331 0.000 2.097 240 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 240 K C 1.475 177.684 176.600 -0.651 0.000 1.049 240 K CA 1.489 57.427 56.287 -0.583 0.000 0.933 240 K CB -0.008 32.096 32.500 -0.659 0.000 0.717 240 K HN 0.504 nan 8.250 nan 0.000 0.442 241 H N -0.827 118.044 119.070 -0.332 0.000 2.575 241 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 241 H C -0.219 175.018 175.328 -0.152 0.000 0.966 241 H CA 0.118 55.999 56.048 -0.277 0.000 1.165 241 H CB 0.646 30.163 29.762 -0.409 0.000 1.433 241 H HN -0.087 nan 8.280 nan 0.000 0.544 242 V N 3.238 123.136 119.914 -0.026 0.000 2.320 242 V HA 0.057 4.177 4.120 -0.000 0.000 0.265 242 V C 0.458 176.549 176.094 -0.004 0.000 1.048 242 V CA -0.659 61.648 62.300 0.011 0.000 0.865 242 V CB 0.664 32.517 31.823 0.050 0.000 1.043 242 V HN 0.119 nan 8.190 nan 0.000 0.474 243 K N 3.440 123.835 120.400 -0.009 0.000 2.511 243 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 243 K C 1.371 177.983 176.600 0.019 0.000 1.008 243 K CA 0.967 57.246 56.287 -0.012 0.000 1.050 243 K CB 0.256 32.752 32.500 -0.008 0.000 0.889 243 K HN 1.035 nan 8.250 nan 0.000 0.484 244 G N 1.742 110.555 108.800 0.021 0.000 2.168 244 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 244 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 244 G C 0.207 175.172 174.900 0.108 0.000 0.977 244 G CA 0.647 45.781 45.100 0.057 0.000 0.659 244 G HN 0.733 nan 8.290 nan 0.000 0.533 245 S N -0.780 114.993 115.700 0.123 0.000 2.600 245 S HA 0.728 5.198 4.470 -0.000 0.000 0.265 245 S C 0.293 175.025 174.600 0.220 0.000 1.325 245 S CA -0.137 58.166 58.200 0.173 0.000 1.002 245 S CB 1.524 64.838 63.200 0.190 0.000 0.921 245 S HN 0.594 nan 8.310 nan 0.000 0.554 246 R N 0.094 120.635 120.500 0.068 0.000 2.670 246 R HA 0.641 4.981 4.340 -0.000 0.000 0.289 246 R C -1.433 174.717 176.300 -0.250 0.000 0.965 246 R CA -0.849 55.216 56.100 -0.059 0.000 0.899 246 R CB 1.588 31.867 30.300 -0.034 0.000 1.173 246 R HN 0.605 nan 8.270 nan 0.000 0.456 247 L N 1.908 122.849 121.223 -0.470 0.000 2.333 247 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 247 L C -1.295 175.484 176.870 -0.152 0.000 1.004 247 L CA -0.423 54.186 54.840 -0.386 0.000 0.820 247 L CB 1.257 42.908 42.059 -0.680 0.000 1.247 247 L HN 0.624 nan 8.230 nan 0.000 0.416 248 H N 4.624 123.615 119.070 -0.132 0.000 2.646 248 H HA 0.565 5.121 4.556 -0.000 0.000 0.328 248 H C -1.438 173.878 175.328 -0.021 0.000 0.998 248 H CA -0.441 55.556 56.048 -0.084 0.000 1.225 248 H CB 1.051 30.754 29.762 -0.099 0.000 1.457 248 H HN 0.649 nan 8.280 nan 0.000 0.505 249 L N 5.945 126.942 121.223 -0.376 0.000 2.289 249 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 249 L C -0.221 176.497 176.870 -0.254 0.000 1.049 249 L CA -0.451 54.279 54.840 -0.183 0.000 0.804 249 L CB 1.256 43.252 42.059 -0.104 0.000 1.195 249 L HN 0.640 nan 8.230 nan 0.000 0.428 250 M N 4.776 124.311 119.600 -0.108 0.000 2.044 250 M HA 0.257 4.737 4.480 -0.000 0.000 0.333 250 M C -1.754 174.459 176.300 -0.146 0.000 1.004 250 M CA -1.630 53.587 55.300 -0.139 0.000 0.954 250 M CB 1.751 34.269 32.600 -0.136 0.000 1.468 250 M HN 0.234 nan 8.290 nan 0.000 0.414 251 P HA -0.218 nan 4.420 nan 0.000 0.216 251 P C 0.727 177.967 177.300 -0.101 0.000 1.154 251 P CA 1.480 64.521 63.100 -0.097 0.000 0.865 251 P CB 0.256 31.904 31.700 -0.087 0.000 0.789 252 E N -1.230 118.857 120.200 -0.188 0.000 2.472 252 E HA 0.157 4.506 4.350 -0.000 0.000 0.196 252 E C 1.227 177.765 176.600 -0.103 0.000 1.033 252 E CA 0.134 56.451 56.400 -0.139 0.000 0.886 252 E CB -0.443 29.170 29.700 -0.146 0.000 0.944 252 E HN 0.132 nan 8.360 nan 0.000 0.492 253 G N 1.230 109.900 108.800 -0.216 0.000 2.441 253 G HA2 0.189 4.149 3.960 -0.000 0.000 0.243 253 G HA3 0.189 4.149 3.960 -0.000 0.000 0.243 253 G C 0.278 175.220 174.900 0.070 0.000 1.281 253 G CA -0.197 44.890 45.100 -0.022 0.000 0.854 253 G HN -0.064 nan 8.290 nan 0.000 0.560 254 K N -0.305 120.194 120.400 0.165 0.000 2.247 254 K HA 0.244 4.564 4.320 -0.000 0.000 0.264 254 K C 1.131 177.846 176.600 0.192 0.000 1.034 254 K CA -0.843 55.525 56.287 0.135 0.000 1.129 254 K CB 0.526 33.111 32.500 0.141 0.000 1.646 254 K HN 0.498 nan 8.250 nan 0.000 0.738 255 H N 1.409 120.564 119.070 0.142 0.000 2.389 255 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 255 H C 0.828 176.439 175.328 0.472 0.000 1.081 255 H CA 1.767 57.985 56.048 0.284 0.000 1.345 255 H CB 0.016 29.913 29.762 0.226 0.000 1.393 255 H HN 0.411 nan 8.280 nan 0.000 0.520 256 N N 1.510 120.383 118.700 0.288 0.000 2.455 256 N HA -0.008 4.732 4.740 -0.000 0.000 0.258 256 N C 1.198 176.607 175.510 -0.167 0.000 1.158 256 N CA 0.274 53.330 53.050 0.010 0.000 0.893 256 N CB -0.671 37.808 38.487 -0.012 0.000 1.173 256 N HN 0.448 nan 8.380 nan 0.000 0.503 257 L N -0.929 120.294 121.223 -0.000 0.000 2.187 257 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 257 L C 2.169 178.928 176.870 -0.185 0.000 1.100 257 L CA 1.628 56.491 54.840 0.039 0.000 0.765 257 L CB -1.385 40.718 42.059 0.074 0.000 0.904 257 L HN 0.285 nan 8.230 nan 0.000 0.437 258 H N -0.583 118.085 119.070 -0.670 0.000 2.555 258 H HA 0.116 4.672 4.556 -0.000 0.000 0.269 258 H C 1.622 176.679 175.328 -0.452 0.000 0.988 258 H CA 1.119 56.625 56.048 -0.903 0.000 1.178 258 H CB -0.208 28.642 29.762 -1.519 0.000 1.373 258 H HN 0.502 nan 8.280 nan 0.000 0.588 259 L N -0.356 120.320 121.223 -0.911 0.000 2.433 259 L HA 0.156 4.496 4.340 -0.000 0.000 0.200 259 L C 2.756 179.377 176.870 -0.414 0.000 1.059 259 L CA 0.309 54.751 54.840 -0.663 0.000 0.835 259 L CB -0.080 41.533 42.059 -0.743 0.000 1.076 259 L HN 0.103 nan 8.230 nan 0.000 0.481 260 R N 0.971 121.215 120.500 -0.426 0.000 2.090 260 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 260 R C 0.404 176.249 176.300 -0.759 0.000 1.110 260 R CA 1.580 57.338 56.100 -0.571 0.000 0.973 260 R CB -0.150 29.762 30.300 -0.646 0.000 0.869 260 R HN 0.210 nan 8.270 nan 0.000 0.440 261 F N -0.243 119.628 119.950 -0.131 0.000 2.739 261 F HA 0.474 5.001 4.527 -0.000 0.000 0.345 261 F C 1.129 176.901 175.800 -0.048 0.000 1.373 261 F CA -0.178 57.779 58.000 -0.071 0.000 1.160 261 F CB 0.589 39.563 39.000 -0.043 0.000 1.137 261 F HN 0.054 nan 8.300 nan 0.000 0.524 262 A N 0.031 122.853 122.820 0.004 0.000 1.892 262 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 262 A C 2.126 179.770 177.584 0.101 0.000 1.188 262 A CA 2.281 54.340 52.037 0.037 0.000 0.631 262 A CB -0.356 18.625 19.000 -0.032 0.000 0.822 262 A HN 0.378 nan 8.150 nan 0.000 0.447 263 D N -0.854 119.587 120.400 0.068 0.000 2.097 263 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 263 D C 1.912 178.242 176.300 0.050 0.000 0.989 263 D CA 1.507 55.539 54.000 0.053 0.000 0.827 263 D CB -0.400 40.424 40.800 0.039 0.000 0.966 263 D HN 0.730 nan 8.370 nan 0.000 0.456 264 E N -0.349 119.902 120.200 0.085 0.000 2.051 264 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 264 E C 2.063 178.662 176.600 -0.001 0.000 0.991 264 E CA 0.574 57.001 56.400 0.046 0.000 0.799 264 E CB -0.159 29.588 29.700 0.078 0.000 0.748 264 E HN 0.184 nan 8.360 nan 0.000 0.449 265 F N 2.013 121.912 119.950 -0.085 0.000 2.102 265 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 265 F C 1.922 177.615 175.800 -0.178 0.000 1.105 265 F CA 1.628 59.519 58.000 -0.182 0.000 1.239 265 F CB -0.324 38.530 39.000 -0.244 0.000 0.991 265 F HN 0.021 nan 8.300 nan 0.000 0.474 266 N N 0.971 119.605 118.700 -0.109 0.000 2.104 266 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 266 N C 1.889 177.258 175.510 -0.236 0.000 1.024 266 N CA 1.591 54.532 53.050 -0.181 0.000 0.853 266 N CB -0.566 37.924 38.487 0.006 0.000 1.008 266 N HN 0.429 nan 8.380 nan 0.000 0.424 267 K N 0.983 121.285 120.400 -0.164 0.000 2.026 267 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 267 K C 2.091 178.571 176.600 -0.201 0.000 1.048 267 K CA 0.703 56.911 56.287 -0.131 0.000 0.929 267 K CB -0.169 32.280 32.500 -0.085 0.000 0.713 267 K HN 0.060 nan 8.250 nan 0.000 0.439 268 L N 0.601 121.639 121.223 -0.308 0.000 2.013 268 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 268 L C 2.661 179.314 176.870 -0.363 0.000 1.073 268 L CA 1.530 56.145 54.840 -0.374 0.000 0.753 268 L CB -0.552 41.206 42.059 -0.501 0.000 0.890 268 L HN 0.360 nan 8.230 nan 0.000 0.432 269 A N -0.448 122.031 122.820 -0.569 0.000 1.873 269 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 269 A C 2.145 179.610 177.584 -0.198 0.000 1.186 269 A CA 1.518 53.277 52.037 -0.463 0.000 0.616 269 A CB -0.426 18.118 19.000 -0.760 0.000 0.823 269 A HN 0.450 nan 8.150 nan 0.000 0.442 270 E N -0.080 120.019 120.200 -0.169 0.000 2.077 270 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 270 E C 1.383 178.031 176.600 0.080 0.000 0.989 270 E CA 1.159 57.573 56.400 0.022 0.000 0.800 270 E CB -0.232 29.526 29.700 0.097 0.000 0.746 270 E HN 0.537 nan 8.360 nan 0.000 0.452 271 D N 0.336 120.745 120.400 0.014 0.000 2.117 271 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 271 D C 1.678 178.016 176.300 0.064 0.000 0.987 271 D CA 0.744 54.761 54.000 0.028 0.000 0.829 271 D CB -0.293 40.503 40.800 -0.008 0.000 0.961 271 D HN 0.089 nan 8.370 nan 0.000 0.460 272 F N 1.342 121.248 119.950 -0.074 0.000 2.146 272 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 272 F C 2.127 177.938 175.800 0.018 0.000 1.096 272 F CA 0.903 58.873 58.000 -0.049 0.000 1.275 272 F CB -0.259 38.685 39.000 -0.095 0.000 1.008 272 F HN -0.138 nan 8.300 nan 0.000 0.480 273 L N -0.281 120.957 121.223 0.026 0.000 2.275 273 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 273 L C 1.311 178.308 176.870 0.211 0.000 1.119 273 L CA 0.616 55.502 54.840 0.078 0.000 0.790 273 L CB -0.679 41.398 42.059 0.030 0.000 0.919 273 L HN 0.208 nan 8.230 nan 0.000 0.443 274 Q N 0.000 119.881 119.800 0.135 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 274 Q CA 0.000 55.871 55.803 0.114 0.000 1.022 274 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481