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 2ocg_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVTSAKVAVN GVQLHYQQTG EGDHAVLLLP GMLGSGETDF GPQLKNLNKK DATA SEQUENCE LFTVVAWDPR GYGHSRPPDR DFPADFFERD AKDAVDLMKA LKFKKVSLLG DATA SEQUENCE WSDGGITALI 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 0.045 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 0.033 0.000 0.593 22 V N 3.909 123.847 119.914 0.040 0.000 2.604 22 V HA 0.669 4.789 4.120 -0.000 0.000 0.305 22 V C 0.042 176.151 176.094 0.024 0.000 1.043 22 V CA -0.572 61.755 62.300 0.044 0.000 0.888 22 V CB 2.105 33.958 31.823 0.050 0.000 0.995 22 V HN 0.843 nan 8.190 nan 0.000 0.429 23 T N 2.905 117.472 114.554 0.021 0.000 2.797 23 T HA 0.513 4.863 4.350 -0.000 0.000 0.279 23 T C -0.117 174.524 174.700 -0.099 0.000 0.991 23 T CA -0.406 61.684 62.100 -0.017 0.000 0.979 23 T CB 1.440 70.314 68.868 0.009 0.000 0.943 23 T HN 0.641 nan 8.240 nan 0.000 0.444 24 S N 1.674 117.283 115.700 -0.152 0.000 2.501 24 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 24 S C -0.270 174.105 174.600 -0.376 0.000 1.096 24 S CA -0.716 57.291 58.200 -0.323 0.000 1.063 24 S CB 1.560 64.671 63.200 -0.148 0.000 1.042 24 S HN 1.033 nan 8.310 nan 0.000 0.494 25 A N 2.583 124.963 122.820 -0.735 0.000 2.536 25 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 25 A C -1.759 175.578 177.584 -0.411 0.000 1.119 25 A CA -0.943 50.808 52.037 -0.477 0.000 0.654 25 A CB 1.208 19.964 19.000 -0.406 0.000 1.291 25 A HN 0.622 nan 8.150 nan 0.000 0.439 26 K N -0.398 120.001 120.400 -0.002 0.000 2.375 26 K HA 0.714 5.034 4.320 -0.000 0.000 0.249 26 K C -1.702 175.071 176.600 0.288 0.000 0.942 26 K CA -0.755 55.657 56.287 0.209 0.000 0.806 26 K CB 2.486 35.110 32.500 0.205 0.000 1.227 26 K HN 0.719 nan 8.250 nan 0.000 0.430 27 V N 0.943 121.057 119.914 0.333 0.000 2.841 27 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 27 V C -1.348 174.847 176.094 0.168 0.000 1.090 27 V CA -0.613 61.830 62.300 0.237 0.000 0.930 27 V CB 1.851 33.807 31.823 0.222 0.000 1.014 27 V HN 0.916 nan 8.190 nan 0.000 0.425 28 A N 5.758 128.646 122.820 0.113 0.000 2.404 28 A HA 0.675 4.995 4.320 -0.000 0.000 0.273 28 A C -0.629 176.997 177.584 0.069 0.000 1.144 28 A CA -0.097 51.992 52.037 0.087 0.000 0.806 28 A CB 0.259 19.296 19.000 0.062 0.000 1.080 28 A HN 1.199 nan 8.150 nan 0.000 0.509 29 V N 4.147 124.107 119.914 0.078 0.000 2.612 29 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 29 V C -0.224 175.904 176.094 0.057 0.000 1.059 29 V CA -0.945 61.390 62.300 0.057 0.000 0.886 29 V CB 1.469 33.336 31.823 0.074 0.000 1.007 29 V HN 0.994 nan 8.190 nan 0.000 0.426 30 N N 3.820 122.540 118.700 0.032 0.000 2.716 30 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 30 N C 1.185 176.719 175.510 0.039 0.000 1.033 30 N CA 1.616 54.685 53.050 0.032 0.000 0.727 30 N CB -0.871 37.638 38.487 0.037 0.000 0.950 30 N HN 1.647 nan 8.380 nan 0.000 0.541 31 G N -2.905 105.918 108.800 0.038 0.000 2.176 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 31 G C 0.063 174.990 174.900 0.044 0.000 0.979 31 G CA 0.778 45.900 45.100 0.036 0.000 0.641 31 G HN 1.320 nan 8.290 nan 0.000 0.530 32 V N -3.761 116.189 119.914 0.061 0.000 2.962 32 V HA 0.849 4.969 4.120 -0.000 0.000 0.313 32 V C -0.454 175.699 176.094 0.098 0.000 1.099 32 V CA -1.376 60.967 62.300 0.072 0.000 0.971 32 V CB 2.110 33.979 31.823 0.077 0.000 1.028 32 V HN 0.113 nan 8.190 nan 0.000 0.430 33 Q N 3.076 122.938 119.800 0.103 0.000 2.421 33 Q HA 0.540 4.880 4.340 -0.000 0.000 0.242 33 Q C -0.895 175.215 176.000 0.182 0.000 1.024 33 Q CA -0.047 55.835 55.803 0.132 0.000 0.891 33 Q CB 1.518 30.320 28.738 0.108 0.000 1.222 33 Q HN 0.752 nan 8.270 nan 0.000 0.483 34 L N 2.300 123.666 121.223 0.239 0.000 2.305 34 L HA 0.296 4.635 4.340 -0.000 0.000 0.281 34 L C 0.717 177.833 176.870 0.410 0.000 1.085 34 L CA -0.445 54.588 54.840 0.322 0.000 0.813 34 L CB 0.693 42.985 42.059 0.389 0.000 1.157 34 L HN 0.475 nan 8.230 nan 0.000 0.436 35 H N 3.442 122.676 119.070 0.274 0.000 2.511 35 H HA 0.386 4.942 4.556 -0.000 0.000 0.346 35 H C -1.348 174.193 175.328 0.355 0.000 1.128 35 H CA -0.341 55.846 56.048 0.232 0.000 1.342 35 H CB 1.364 31.244 29.762 0.197 0.000 1.470 35 H HN 0.579 nan 8.280 nan 0.000 0.546 36 Y N 0.747 120.894 120.300 -0.256 0.000 2.638 36 Y HA 0.370 4.920 4.550 -0.000 0.000 0.335 36 Y C -1.801 173.978 175.900 -0.201 0.000 1.155 36 Y CA -1.124 56.934 58.100 -0.070 0.000 1.046 36 Y CB 1.211 39.740 38.460 0.115 0.000 1.303 36 Y HN 0.483 nan 8.280 nan 0.000 0.460 37 Q N 1.726 121.582 119.800 0.095 0.000 2.365 37 Q HA 0.495 4.834 4.340 -0.000 0.000 0.269 37 Q C -1.575 174.558 176.000 0.222 0.000 1.061 37 Q CA -1.058 54.764 55.803 0.032 0.000 0.816 37 Q CB 3.042 31.818 28.738 0.063 0.000 1.325 37 Q HN 0.703 nan 8.270 nan 0.000 0.446 38 Q N 0.971 120.880 119.800 0.183 0.000 2.389 38 Q HA 0.689 5.029 4.340 -0.000 0.000 0.277 38 Q C -1.620 174.466 176.000 0.144 0.000 1.082 38 Q CA -0.368 55.566 55.803 0.219 0.000 0.810 38 Q CB 2.640 31.579 28.738 0.336 0.000 1.374 38 Q HN 0.622 nan 8.270 nan 0.000 0.422 39 T N 0.812 115.444 114.554 0.131 0.000 2.802 39 T HA 0.761 5.111 4.350 -0.000 0.000 0.311 39 T C -1.017 173.749 174.700 0.110 0.000 1.405 39 T CA 0.617 62.780 62.100 0.106 0.000 1.016 39 T CB 1.374 70.295 68.868 0.089 0.000 1.352 39 T HN 1.231 nan 8.240 nan 0.000 0.498 40 G N 2.084 110.943 108.800 0.098 0.000 2.699 40 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 40 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 40 G C -0.493 174.466 174.900 0.099 0.000 1.301 40 G CA 0.283 45.442 45.100 0.099 0.000 0.816 40 G HN 0.772 nan 8.290 nan 0.000 0.595 41 E N -0.466 119.781 120.200 0.078 0.000 2.676 41 E HA 0.365 4.715 4.350 -0.000 0.000 0.222 41 E C 1.392 178.026 176.600 0.058 0.000 0.968 41 E CA 0.410 56.852 56.400 0.069 0.000 1.090 41 E CB 0.725 30.451 29.700 0.043 0.000 1.066 41 E HN 1.030 nan 8.360 nan 0.000 0.496 42 G N 0.640 109.472 108.800 0.053 0.000 2.614 42 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.239 42 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.239 42 G C 0.261 175.196 174.900 0.058 0.000 1.240 42 G CA -0.299 44.808 45.100 0.012 0.000 0.842 42 G HN -0.032 nan 8.290 nan 0.000 0.584 43 D N -1.129 119.284 120.400 0.021 0.000 2.355 43 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 43 D C 0.490 176.837 176.300 0.078 0.000 1.004 43 D CA 0.733 54.757 54.000 0.040 0.000 0.880 43 D CB 0.135 40.926 40.800 -0.015 0.000 0.911 43 D HN 0.587 nan 8.370 nan 0.000 0.528 44 H N 0.400 119.460 119.070 -0.017 0.000 2.641 44 H HA 0.487 5.043 4.556 -0.000 0.000 0.295 44 H C -0.535 174.849 175.328 0.093 0.000 1.070 44 H CA -0.731 55.336 56.048 0.032 0.000 1.257 44 H CB 0.592 30.413 29.762 0.099 0.000 1.393 44 H HN -0.106 nan 8.280 nan 0.000 0.464 45 A N 4.884 127.824 122.820 0.201 0.000 2.409 45 A HA 0.434 4.754 4.320 -0.000 0.000 0.262 45 A C -0.616 176.895 177.584 -0.122 0.000 1.113 45 A CA -0.434 51.523 52.037 -0.134 0.000 0.790 45 A CB 0.516 19.202 19.000 -0.523 0.000 1.046 45 A HN 0.501 nan 8.150 nan 0.000 0.496 46 V N 3.710 123.484 119.914 -0.233 0.000 2.577 46 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 46 V C -0.672 175.284 176.094 -0.230 0.000 1.042 46 V CA -0.551 61.613 62.300 -0.227 0.000 0.872 46 V CB 1.483 33.109 31.823 -0.328 0.000 0.998 46 V HN 0.859 nan 8.190 nan 0.000 0.423 47 L N 6.169 127.284 121.223 -0.179 0.000 2.295 47 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 47 L C -0.753 176.049 176.870 -0.114 0.000 1.035 47 L CA 0.018 54.772 54.840 -0.144 0.000 0.806 47 L CB 1.281 43.251 42.059 -0.149 0.000 1.214 47 L HN 0.563 nan 8.230 nan 0.000 0.426 48 L N 6.392 127.518 121.223 -0.161 0.000 2.265 48 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 48 L C -1.007 175.825 176.870 -0.063 0.000 1.033 48 L CA -0.648 53.928 54.840 -0.439 0.000 0.814 48 L CB 1.144 42.520 42.059 -1.139 0.000 1.203 48 L HN 0.498 nan 8.230 nan 0.000 0.423 49 L N 6.504 127.843 121.223 0.193 0.000 2.265 49 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 49 L C -1.990 175.261 176.870 0.634 0.000 1.033 49 L CA -1.414 53.766 54.840 0.567 0.000 0.814 49 L CB 0.869 43.233 42.059 0.507 0.000 1.203 49 L HN 0.343 nan 8.230 nan 0.000 0.423 50 P HA 0.175 nan 4.420 nan 0.000 0.274 50 P C 0.004 177.409 177.300 0.175 0.000 1.246 50 P CA -0.273 63.097 63.100 0.449 0.000 0.795 50 P CB 1.153 33.046 31.700 0.320 0.000 1.006 51 G N 0.873 109.614 108.800 -0.098 0.000 2.531 51 G HA2 0.466 4.426 3.960 -0.000 0.000 0.253 51 G HA3 0.466 4.426 3.960 -0.000 0.000 0.253 51 G C 0.068 174.832 174.900 -0.226 0.000 1.439 51 G CA -0.769 44.127 45.100 -0.340 0.000 1.056 51 G HN 0.598 nan 8.290 nan 0.000 0.555 52 M N -1.039 118.356 119.600 -0.340 0.000 2.290 52 M HA 0.291 4.771 4.480 -0.000 0.000 0.356 52 M C 0.231 176.148 176.300 -0.637 0.000 1.448 52 M CA 0.225 55.231 55.300 -0.490 0.000 0.993 52 M CB -0.155 31.755 32.600 -1.149 0.000 1.934 52 M HN 0.283 nan 8.290 nan 0.000 0.461 53 L N 2.147 122.725 121.223 -1.075 0.000 4.312 53 L HA -0.192 4.148 4.340 -0.000 0.000 0.427 53 L C 0.898 177.376 176.870 -0.654 0.000 1.149 53 L CA 1.609 55.727 54.840 -1.205 0.000 0.978 53 L CB -2.493 39.298 42.059 -0.446 0.000 1.963 53 L HN 1.155 nan 8.230 nan 0.000 0.970 54 G N -1.239 107.229 108.800 -0.552 0.000 2.580 54 G HA2 0.668 4.628 3.960 -0.000 0.000 0.278 54 G HA3 0.668 4.628 3.960 -0.000 0.000 0.278 54 G C 0.062 174.953 174.900 -0.016 0.000 1.212 54 G CA 0.431 45.433 45.100 -0.162 0.000 0.939 54 G HN 0.620 nan 8.290 nan 0.000 0.513 55 S N -2.333 113.406 115.700 0.065 0.000 2.615 55 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 55 S C 0.991 175.735 174.600 0.242 0.000 1.161 55 S CA 0.108 58.388 58.200 0.133 0.000 0.817 55 S CB 1.224 64.462 63.200 0.063 0.000 1.131 55 S HN 1.200 nan 8.310 nan 0.000 0.467 56 G N 0.398 109.385 108.800 0.311 0.000 2.422 56 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 56 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 56 G C 0.831 175.907 174.900 0.293 0.000 1.146 56 G CA 0.967 46.305 45.100 0.396 0.000 0.769 56 G HN 0.768 nan 8.290 nan 0.000 0.547 57 E N 0.150 120.486 120.200 0.227 0.000 2.106 57 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 57 E C 2.835 179.490 176.600 0.091 0.000 0.984 57 E CA 1.721 58.218 56.400 0.160 0.000 0.806 57 E CB -0.238 29.575 29.700 0.188 0.000 0.750 57 E HN 0.580 nan 8.360 nan 0.000 0.458 58 T N -2.415 112.175 114.554 0.060 0.000 3.037 58 T HA 0.049 4.399 4.350 -0.000 0.000 0.252 58 T C 0.893 175.600 174.700 0.012 0.000 1.073 58 T CA 0.598 62.703 62.100 0.010 0.000 1.091 58 T CB 0.099 68.945 68.868 -0.037 0.000 0.935 58 T HN -0.117 nan 8.240 nan 0.000 0.488 59 D N -0.067 120.343 120.400 0.015 0.000 2.388 59 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 59 D C 0.176 176.198 176.300 -0.464 0.000 1.035 59 D CA 0.221 54.123 54.000 -0.163 0.000 0.875 59 D CB 0.161 40.839 40.800 -0.204 0.000 0.984 59 D HN 0.491 nan 8.370 nan 0.000 0.508 60 F N -0.522 119.540 119.950 0.188 0.000 2.815 60 F HA 0.344 4.871 4.527 -0.000 0.000 0.335 60 F C 1.943 177.807 175.800 0.107 0.000 1.179 60 F CA -0.656 57.449 58.000 0.176 0.000 1.204 60 F CB 0.856 39.979 39.000 0.205 0.000 1.050 60 F HN -0.106 nan 8.300 nan 0.000 0.510 61 G N 1.917 110.814 108.800 0.163 0.000 2.529 61 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 61 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 61 G C -0.636 174.326 174.900 0.103 0.000 1.177 61 G CA 1.140 46.306 45.100 0.110 0.000 0.773 61 G HN 0.218 nan 8.290 nan 0.000 0.573 62 P HA -0.058 nan 4.420 nan 0.000 0.216 62 P C 1.770 179.142 177.300 0.120 0.000 1.150 62 P CA 1.219 64.358 63.100 0.065 0.000 0.837 62 P CB 0.046 31.753 31.700 0.011 0.000 0.786 63 Q N -0.870 119.051 119.800 0.201 0.000 2.083 63 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 63 Q C 2.107 178.189 176.000 0.136 0.000 0.969 63 Q CA 1.122 57.044 55.803 0.199 0.000 0.838 63 Q CB -1.144 27.779 28.738 0.309 0.000 0.900 63 Q HN 0.230 nan 8.270 nan 0.000 0.436 64 L N 0.326 121.642 121.223 0.156 0.000 2.275 64 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 64 L C 2.272 179.198 176.870 0.093 0.000 1.119 64 L CA 1.079 55.990 54.840 0.118 0.000 0.790 64 L CB -0.204 41.937 42.059 0.137 0.000 0.919 64 L HN 0.193 nan 8.230 nan 0.000 0.443 65 K N 0.281 120.734 120.400 0.089 0.000 2.141 65 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 65 K C 1.436 178.074 176.600 0.063 0.000 1.045 65 K CA 1.082 57.409 56.287 0.067 0.000 0.971 65 K CB 0.183 32.715 32.500 0.054 0.000 0.795 65 K HN 0.310 nan 8.250 nan 0.000 0.459 66 N N 0.093 118.834 118.700 0.067 0.000 2.356 66 N HA 0.136 4.876 4.740 -0.000 0.000 0.178 66 N C -0.313 175.240 175.510 0.072 0.000 1.075 66 N CA -0.340 52.747 53.050 0.062 0.000 0.889 66 N CB 0.501 39.020 38.487 0.053 0.000 0.999 66 N HN 0.017 nan 8.380 nan 0.000 0.464 67 L N 1.801 123.070 121.223 0.076 0.000 2.490 67 L HA -0.011 4.329 4.340 -0.000 0.000 0.274 67 L C 0.763 177.734 176.870 0.168 0.000 1.201 67 L CA -0.192 54.699 54.840 0.086 0.000 0.869 67 L CB 0.148 42.208 42.059 0.002 0.000 1.123 67 L HN 0.281 nan 8.230 nan 0.000 0.484 68 N N 3.310 122.164 118.700 0.257 0.000 2.394 68 N HA -0.096 4.644 4.740 -0.000 0.000 0.277 68 N C 0.693 176.310 175.510 0.179 0.000 1.346 68 N CA 0.497 53.663 53.050 0.192 0.000 0.910 68 N CB 0.571 39.134 38.487 0.127 0.000 1.201 68 N HN 0.524 nan 8.380 nan 0.000 0.488 69 K N 2.816 123.277 120.400 0.101 0.000 2.439 69 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 69 K C 1.204 177.822 176.600 0.028 0.000 1.041 69 K CA 0.812 57.148 56.287 0.082 0.000 0.970 69 K CB 0.408 32.948 32.500 0.066 0.000 0.773 69 K HN 0.492 nan 8.250 nan 0.000 0.479 70 K N 0.347 120.734 120.400 -0.021 0.000 2.211 70 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 70 K C 1.811 178.326 176.600 -0.143 0.000 1.052 70 K CA 0.514 56.766 56.287 -0.059 0.000 0.973 70 K CB 0.252 32.717 32.500 -0.057 0.000 0.766 70 K HN 0.047 nan 8.250 nan 0.000 0.466 71 L N -0.296 120.753 121.223 -0.291 0.000 2.202 71 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 71 L C 0.335 176.789 176.870 -0.692 0.000 1.083 71 L CA 0.483 54.952 54.840 -0.619 0.000 0.790 71 L CB 0.151 41.554 42.059 -1.092 0.000 0.942 71 L HN -0.024 nan 8.230 nan 0.000 0.452 72 F N -1.643 118.296 119.950 -0.018 0.000 2.598 72 F HA 0.427 4.954 4.527 -0.000 0.000 0.327 72 F C 0.096 175.891 175.800 -0.009 0.000 1.057 72 F CA -0.882 57.095 58.000 -0.038 0.000 0.957 72 F CB 1.561 40.488 39.000 -0.121 0.000 1.278 72 F HN -0.466 nan 8.300 nan 0.000 0.484 73 T N 1.930 116.603 114.554 0.199 0.000 2.809 73 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 73 T C -0.871 173.848 174.700 0.031 0.000 1.015 73 T CA -0.505 61.674 62.100 0.132 0.000 0.954 73 T CB 1.054 70.037 68.868 0.192 0.000 0.950 73 T HN 0.302 nan 8.240 nan 0.000 0.450 74 V N 4.557 124.497 119.914 0.043 0.000 2.435 74 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 74 V C -0.114 175.984 176.094 0.007 0.000 1.030 74 V CA -0.691 61.595 62.300 -0.023 0.000 0.881 74 V CB 1.698 33.517 31.823 -0.007 0.000 0.983 74 V HN 0.629 nan 8.190 nan 0.000 0.445 75 V N 3.565 123.452 119.914 -0.045 0.000 2.540 75 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 75 V C 0.112 176.244 176.094 0.062 0.000 1.035 75 V CA -0.548 61.782 62.300 0.050 0.000 0.873 75 V CB 1.903 33.720 31.823 -0.010 0.000 0.992 75 V HN 0.992 nan 8.190 nan 0.000 0.428 76 A N 5.784 128.708 122.820 0.173 0.000 2.311 76 A HA 0.780 5.100 4.320 -0.000 0.000 0.306 76 A C -0.802 177.021 177.584 0.397 0.000 1.189 76 A CA -0.593 51.572 52.037 0.213 0.000 0.791 76 A CB 0.823 19.945 19.000 0.203 0.000 1.172 76 A HN 0.962 nan 8.150 nan 0.000 0.481 77 W N 1.712 123.121 121.300 0.182 0.000 2.497 77 W HA 0.732 5.392 4.660 -0.000 0.000 0.359 77 W C -1.763 174.930 176.519 0.290 0.000 1.131 77 W CA -1.190 56.299 57.345 0.240 0.000 1.280 77 W CB 0.514 30.084 29.460 0.184 0.000 1.319 77 W HN 0.473 nan 8.180 nan 0.000 0.626 78 D N 3.126 123.548 120.400 0.036 0.000 2.414 78 D HA 0.361 5.001 4.640 -0.000 0.000 0.232 78 D C -2.362 173.637 176.300 -0.502 0.000 1.070 78 D CA -1.592 52.316 54.000 -0.153 0.000 0.839 78 D CB 1.542 42.442 40.800 0.167 0.000 1.079 78 D HN -0.144 nan 8.370 nan 0.000 0.521 79 P HA 0.024 nan 4.420 nan 0.000 0.268 79 P C -0.056 177.019 177.300 -0.375 0.000 1.208 79 P CA -0.297 62.219 63.100 -0.974 0.000 0.777 79 P CB 0.473 31.748 31.700 -0.709 0.000 0.875 80 R N 1.881 122.259 120.500 -0.204 0.000 2.537 80 R HA 0.260 4.600 4.340 -0.000 0.000 0.281 80 R C 0.948 177.106 176.300 -0.238 0.000 0.988 80 R CA 0.465 56.496 56.100 -0.115 0.000 1.077 80 R CB -1.173 29.101 30.300 -0.044 0.000 0.932 80 R HN 0.772 nan 8.270 nan 0.000 0.409 81 G N 1.455 110.201 108.800 -0.091 0.000 2.199 81 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 81 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 81 G C -0.243 174.783 174.900 0.209 0.000 0.982 81 G CA 0.231 45.318 45.100 -0.022 0.000 0.632 81 G HN 0.694 nan 8.290 nan 0.000 0.529 82 Y N -0.179 120.147 120.300 0.043 0.000 2.602 82 Y HA 0.431 4.980 4.550 -0.000 0.000 0.330 82 Y C 1.655 177.646 175.900 0.152 0.000 1.114 82 Y CA -0.835 57.352 58.100 0.145 0.000 1.182 82 Y CB 1.488 39.967 38.460 0.031 0.000 1.305 82 Y HN 0.692 nan 8.280 nan 0.000 0.502 83 G N 0.942 109.947 108.800 0.343 0.000 2.672 83 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.324 83 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.324 83 G C 0.038 174.754 174.900 -0.307 0.000 1.286 83 G CA 1.109 46.144 45.100 -0.108 0.000 1.004 83 G HN 0.889 nan 8.290 nan 0.000 0.548 84 H N 0.292 119.388 119.070 0.043 0.000 2.520 84 H HA 0.511 5.067 4.556 -0.000 0.000 0.284 84 H C 1.310 176.629 175.328 -0.015 0.000 1.037 84 H CA 0.564 56.547 56.048 -0.108 0.000 1.168 84 H CB 0.586 30.030 29.762 -0.531 0.000 1.497 84 H HN 0.236 nan 8.280 nan 0.000 0.547 85 S N 1.771 117.558 115.700 0.145 0.000 3.697 85 S HA 0.252 4.722 4.470 -0.000 0.000 0.207 85 S C 0.216 174.857 174.600 0.067 0.000 1.459 85 S CA -0.270 58.011 58.200 0.136 0.000 1.122 85 S CB -0.391 62.889 63.200 0.133 0.000 1.311 85 S HN 0.346 nan 8.310 nan 0.000 0.487 86 R N 2.260 122.780 120.500 0.032 0.000 2.574 86 R HA 0.413 4.753 4.340 -0.000 0.000 0.288 86 R C -2.657 173.629 176.300 -0.024 0.000 1.004 86 R CA -1.651 54.436 56.100 -0.022 0.000 0.895 86 R CB 1.391 31.634 30.300 -0.094 0.000 1.191 86 R HN 0.205 nan 8.270 nan 0.000 0.444 87 P HA 0.184 nan 4.420 nan 0.000 0.273 87 P C -2.531 174.770 177.300 0.002 0.000 1.250 87 P CA -1.007 62.079 63.100 -0.023 0.000 0.793 87 P CB 0.234 31.923 31.700 -0.018 0.000 1.011 88 P HA 0.210 nan 4.420 nan 0.000 0.282 88 P C -0.565 176.725 177.300 -0.017 0.000 1.287 88 P CA -0.201 62.889 63.100 -0.015 0.000 0.792 88 P CB 0.596 32.285 31.700 -0.017 0.000 1.163 89 D N -0.395 120.006 120.400 0.001 0.000 2.312 89 D HA 0.268 4.908 4.640 -0.000 0.000 0.248 89 D C 0.344 176.656 176.300 0.021 0.000 1.086 89 D CA -0.074 53.977 54.000 0.084 0.000 0.948 89 D CB 0.422 41.308 40.800 0.143 0.000 1.162 89 D HN 0.154 nan 8.370 nan 0.000 0.446 90 R N 1.512 122.039 120.500 0.046 0.000 2.438 90 R HA 0.280 4.620 4.340 -0.000 0.000 0.287 90 R C -0.786 175.320 176.300 -0.324 0.000 1.077 90 R CA -0.098 55.856 56.100 -0.243 0.000 1.034 90 R CB 0.269 30.410 30.300 -0.265 0.000 0.993 90 R HN 0.457 nan 8.270 nan 0.000 0.459 91 D N 2.556 122.640 120.400 -0.526 0.000 2.581 91 D HA 0.201 4.841 4.640 -0.000 0.000 0.232 91 D C -1.132 174.729 176.300 -0.732 0.000 1.143 91 D CA -0.594 53.169 54.000 -0.395 0.000 0.881 91 D CB 0.733 41.429 40.800 -0.173 0.000 1.500 91 D HN 0.402 nan 8.370 nan 0.000 0.458 92 F N 0.700 120.480 119.950 -0.284 0.000 2.449 92 F HA 0.315 4.841 4.527 -0.000 0.000 0.329 92 F C -1.992 173.741 175.800 -0.112 0.000 1.245 92 F CA -1.479 56.270 58.000 -0.420 0.000 1.193 92 F CB 1.160 39.717 39.000 -0.738 0.000 1.425 92 F HN -0.059 nan 8.300 nan 0.000 0.544 93 P HA 0.094 nan 4.420 nan 0.000 0.273 93 P C 0.692 178.119 177.300 0.212 0.000 1.250 93 P CA 0.023 63.194 63.100 0.120 0.000 0.793 93 P CB 1.138 32.888 31.700 0.083 0.000 1.011 94 A N 1.433 124.314 122.820 0.102 0.000 2.032 94 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 94 A C 1.291 178.986 177.584 0.184 0.000 1.165 94 A CA 2.150 54.224 52.037 0.062 0.000 0.645 94 A CB -1.234 17.780 19.000 0.023 0.000 0.807 94 A HN 0.691 nan 8.150 nan 0.000 0.453 95 D N -0.959 119.552 120.400 0.185 0.000 2.427 95 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 95 D C 0.976 177.387 176.300 0.186 0.000 1.157 95 D CA -0.132 53.979 54.000 0.185 0.000 0.828 95 D CB -1.030 39.857 40.800 0.145 0.000 0.974 95 D HN 0.517 nan 8.370 nan 0.000 0.498 96 F N -0.294 119.726 119.950 0.117 0.000 2.202 96 F HA 0.012 4.539 4.527 -0.000 0.000 0.301 96 F C 1.336 177.160 175.800 0.040 0.000 1.082 96 F CA 0.555 58.559 58.000 0.007 0.000 1.313 96 F CB -0.849 38.092 39.000 -0.098 0.000 1.024 96 F HN -0.096 nan 8.300 nan 0.000 0.495 97 F N 1.145 120.883 119.950 -0.353 0.000 2.206 97 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 97 F C 2.396 178.212 175.800 0.026 0.000 1.090 97 F CA 1.371 59.260 58.000 -0.186 0.000 1.323 97 F CB -0.431 38.364 39.000 -0.342 0.000 1.028 97 F HN 0.006 nan 8.300 nan 0.000 0.492 98 E N -0.061 120.270 120.200 0.218 0.000 2.106 98 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 98 E C 2.175 178.894 176.600 0.198 0.000 0.984 98 E CA 0.632 57.145 56.400 0.189 0.000 0.806 98 E CB -0.143 29.651 29.700 0.157 0.000 0.750 98 E HN 0.286 nan 8.360 nan 0.000 0.458 99 R N 0.980 121.594 120.500 0.190 0.000 2.075 99 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 99 R C 1.439 177.869 176.300 0.217 0.000 1.126 99 R CA 1.758 57.964 56.100 0.176 0.000 0.963 99 R CB 0.034 30.423 30.300 0.148 0.000 0.858 99 R HN 0.050 nan 8.270 nan 0.000 0.435 100 D N 0.290 120.862 120.400 0.286 0.000 2.117 100 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 100 D C 1.719 178.223 176.300 0.340 0.000 0.987 100 D CA 1.499 55.761 54.000 0.436 0.000 0.829 100 D CB -0.245 40.865 40.800 0.516 0.000 0.961 100 D HN 0.390 nan 8.370 nan 0.000 0.460 101 A N 0.772 123.757 122.820 0.275 0.000 1.902 101 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 101 A C 2.083 179.760 177.584 0.154 0.000 1.181 101 A CA 1.826 53.992 52.037 0.215 0.000 0.623 101 A CB -0.464 18.684 19.000 0.247 0.000 0.818 101 A HN 0.182 nan 8.150 nan 0.000 0.443 102 K N -0.611 119.890 120.400 0.168 0.000 2.025 102 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 102 K C 1.366 177.914 176.600 -0.087 0.000 1.049 102 K CA 1.598 57.910 56.287 0.040 0.000 0.933 102 K CB -0.207 32.356 32.500 0.105 0.000 0.714 102 K HN 0.344 nan 8.250 nan 0.000 0.438 103 D N 0.551 120.949 120.400 -0.003 0.000 2.117 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 103 D C 1.774 177.894 176.300 -0.300 0.000 0.987 103 D CA 1.365 55.352 54.000 -0.021 0.000 0.829 103 D CB -0.253 40.690 40.800 0.238 0.000 0.961 103 D HN 0.364 nan 8.370 nan 0.000 0.460 104 A N 0.542 122.994 122.820 -0.613 0.000 1.877 104 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 104 A C 2.548 179.831 177.584 -0.502 0.000 1.186 104 A CA 1.429 52.850 52.037 -1.026 0.000 0.620 104 A CB -0.800 17.625 19.000 -0.959 0.000 0.822 104 A HN 0.156 nan 8.150 nan 0.000 0.443 105 V N 0.562 120.273 119.914 -0.338 0.000 2.358 105 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 105 V C 2.086 177.965 176.094 -0.359 0.000 1.047 105 V CA 2.202 64.318 62.300 -0.307 0.000 1.035 105 V CB -0.784 30.740 31.823 -0.499 0.000 0.658 105 V HN 0.489 nan 8.190 nan 0.000 0.452 106 D N -0.139 120.062 120.400 -0.333 0.000 2.178 106 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 106 D C 2.013 178.214 176.300 -0.165 0.000 0.980 106 D CA 1.067 54.917 54.000 -0.250 0.000 0.842 106 D CB -0.131 40.563 40.800 -0.178 0.000 0.948 106 D HN 0.417 nan 8.370 nan 0.000 0.472 107 L N -0.018 121.108 121.223 -0.161 0.000 2.027 107 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 107 L C 2.128 178.948 176.870 -0.083 0.000 1.074 107 L CA 1.099 55.874 54.840 -0.109 0.000 0.745 107 L CB -0.099 41.893 42.059 -0.112 0.000 0.898 107 L HN -0.092 nan 8.230 nan 0.000 0.433 108 M N -0.276 119.296 119.600 -0.047 0.000 2.229 108 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 108 M C 2.176 178.616 176.300 0.232 0.000 1.063 108 M CA 1.622 57.024 55.300 0.170 0.000 1.114 108 M CB -0.918 31.809 32.600 0.211 0.000 1.387 108 M HN 0.266 nan 8.290 nan 0.000 0.420 109 K N -0.026 120.391 120.400 0.029 0.000 2.103 109 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 109 K C 2.047 178.619 176.600 -0.046 0.000 1.052 109 K CA 1.225 57.488 56.287 -0.039 0.000 0.945 109 K CB -0.149 32.203 32.500 -0.246 0.000 0.722 109 K HN 0.269 nan 8.250 nan 0.000 0.443 110 A N 1.117 123.901 122.820 -0.060 0.000 2.015 110 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 110 A C 1.775 179.314 177.584 -0.076 0.000 1.163 110 A CA 1.035 53.037 52.037 -0.059 0.000 0.646 110 A CB -0.362 18.611 19.000 -0.044 0.000 0.806 110 A HN 0.174 nan 8.150 nan 0.000 0.448 111 L N -1.223 119.947 121.223 -0.088 0.000 2.627 111 L HA 0.051 4.391 4.340 -0.000 0.000 0.232 111 L C 0.268 176.886 176.870 -0.420 0.000 1.150 111 L CA -0.064 54.660 54.840 -0.193 0.000 0.917 111 L CB 0.025 42.023 42.059 -0.103 0.000 1.104 111 L HN 0.218 nan 8.230 nan 0.000 0.445 112 K N -1.548 118.704 120.400 -0.248 0.000 3.391 112 K HA -0.193 4.127 4.320 -0.000 0.000 0.307 112 K C -0.331 176.114 176.600 -0.258 0.000 1.304 112 K CA 0.832 56.974 56.287 -0.242 0.000 0.904 112 K CB -2.626 29.720 32.500 -0.256 0.000 1.293 112 K HN 0.179 nan 8.250 nan 0.000 0.470 113 F N 1.526 121.509 119.950 0.055 0.000 2.412 113 F HA 0.137 4.664 4.527 -0.000 0.000 0.348 113 F C 1.899 177.784 175.800 0.141 0.000 1.102 113 F CA -0.288 57.750 58.000 0.063 0.000 1.196 113 F CB 0.755 39.779 39.000 0.040 0.000 1.144 113 F HN -0.174 nan 8.300 nan 0.000 0.541 114 K N 1.516 122.054 120.400 0.231 0.000 2.305 114 K HA 0.048 4.368 4.320 -0.000 0.000 0.199 114 K C 0.267 176.913 176.600 0.076 0.000 1.047 114 K CA 0.655 57.057 56.287 0.191 0.000 0.976 114 K CB 0.351 32.904 32.500 0.088 0.000 0.765 114 K HN 0.476 nan 8.250 nan 0.000 0.474 115 K N 0.504 120.796 120.400 -0.179 0.000 2.587 115 K HA 0.263 4.583 4.320 -0.000 0.000 0.276 115 K C -1.795 174.527 176.600 -0.464 0.000 0.956 115 K CA -0.724 55.254 56.287 -0.515 0.000 0.857 115 K CB 2.133 34.493 32.500 -0.234 0.000 1.431 115 K HN -0.085 nan 8.250 nan 0.000 0.420 116 V N -1.509 118.082 119.914 -0.537 0.000 3.188 116 V HA 0.713 4.833 4.120 -0.000 0.000 0.305 116 V C -1.053 175.002 176.094 -0.065 0.000 1.232 116 V CA -0.673 61.469 62.300 -0.264 0.000 1.043 116 V CB 1.884 33.525 31.823 -0.303 0.000 1.068 116 V HN 0.681 nan 8.190 nan 0.000 0.439 117 S N 1.711 117.445 115.700 0.056 0.000 2.638 117 S HA 0.865 5.335 4.470 -0.000 0.000 0.298 117 S C -0.676 173.945 174.600 0.034 0.000 1.111 117 S CA -0.697 57.582 58.200 0.132 0.000 1.027 117 S CB 1.300 64.665 63.200 0.276 0.000 1.064 117 S HN 0.724 nan 8.310 nan 0.000 0.525 118 L N 2.251 123.518 121.223 0.074 0.000 2.362 118 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 118 L C -1.428 175.524 176.870 0.136 0.000 0.998 118 L CA -0.772 54.112 54.840 0.073 0.000 0.820 118 L CB 1.284 43.398 42.059 0.091 0.000 1.270 118 L HN 0.342 nan 8.230 nan 0.000 0.415 119 L N 2.843 124.153 121.223 0.146 0.000 2.324 119 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 119 L C 0.275 177.328 176.870 0.305 0.000 1.012 119 L CA 0.114 55.164 54.840 0.350 0.000 0.859 119 L CB 1.528 43.785 42.059 0.331 0.000 1.224 119 L HN 0.625 nan 8.230 nan 0.000 0.429 120 G N 1.904 110.835 108.800 0.219 0.000 2.417 120 G HA2 0.388 4.348 3.960 -0.000 0.000 0.320 120 G HA3 0.388 4.348 3.960 -0.000 0.000 0.320 120 G C -2.040 172.548 174.900 -0.519 0.000 1.204 120 G CA -0.399 44.694 45.100 -0.011 0.000 0.923 120 G HN 0.416 nan 8.290 nan 0.000 0.466 121 W N 3.504 124.295 121.300 -0.849 0.000 2.429 121 W HA 0.571 5.231 4.660 -0.000 0.000 0.314 121 W C 0.783 176.959 176.519 -0.571 0.000 1.062 121 W CA -0.138 56.420 57.345 -1.312 0.000 1.211 121 W CB 1.305 29.941 29.460 -1.373 0.000 1.305 121 W HN 0.972 nan 8.180 nan 0.000 0.476 122 S N 3.533 118.875 115.700 -0.598 0.000 4.114 122 S HA -0.397 4.073 4.470 -0.000 0.000 0.618 122 S C 1.269 175.771 174.600 -0.164 0.000 1.937 122 S CA 2.067 60.001 58.200 -0.443 0.000 4.228 122 S CB -1.241 61.440 63.200 -0.866 0.000 0.216 122 S HN 0.679 nan 8.310 nan 0.000 0.528 123 D N 1.129 121.514 120.400 -0.026 0.000 2.221 123 D HA 0.058 4.698 4.640 -0.000 0.000 0.204 123 D C 1.854 178.311 176.300 0.262 0.000 0.982 123 D CA 1.568 55.751 54.000 0.306 0.000 0.857 123 D CB -0.961 40.190 40.800 0.586 0.000 0.934 123 D HN 0.613 nan 8.370 nan 0.000 0.475 124 G N -0.143 108.741 108.800 0.139 0.000 2.448 124 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 124 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 124 G C 1.642 176.605 174.900 0.106 0.000 1.135 124 G CA 0.754 45.979 45.100 0.208 0.000 0.784 124 G HN 0.398 nan 8.290 nan 0.000 0.543 125 G N 0.997 109.782 108.800 -0.026 0.000 2.408 125 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.215 125 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.215 125 G C 1.717 176.595 174.900 -0.036 0.000 1.156 125 G CA 0.517 45.598 45.100 -0.032 0.000 0.793 125 G HN 0.419 nan 8.290 nan 0.000 0.535 126 I N 1.063 121.560 120.570 -0.121 0.000 2.226 126 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 126 I C 2.953 178.969 176.117 -0.167 0.000 1.100 126 I CA 1.434 62.561 61.300 -0.288 0.000 1.374 126 I CB -0.522 37.023 38.000 -0.759 0.000 1.057 126 I HN 0.085 nan 8.210 nan 0.000 0.413 127 T N 0.863 115.428 114.554 0.019 0.000 2.746 127 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 127 T C 2.065 176.841 174.700 0.126 0.000 1.039 127 T CA 1.487 63.692 62.100 0.174 0.000 1.142 127 T CB -0.330 68.757 68.868 0.365 0.000 0.866 127 T HN 0.485 nan 8.240 nan 0.000 0.444 128 A N 1.169 124.054 122.820 0.110 0.000 1.902 128 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 128 A C 2.319 179.944 177.584 0.069 0.000 1.181 128 A CA 1.152 53.249 52.037 0.101 0.000 0.623 128 A CB -0.872 18.193 19.000 0.109 0.000 0.818 128 A HN 0.462 nan 8.150 nan 0.000 0.443 129 L N -0.529 120.712 121.223 0.029 0.000 2.012 129 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 129 L C 2.508 179.364 176.870 -0.023 0.000 1.073 129 L CA 1.495 56.336 54.840 0.002 0.000 0.748 129 L CB -0.516 41.525 42.059 -0.030 0.000 0.891 129 L HN 0.396 nan 8.230 nan 0.000 0.431 130 I N -0.413 120.137 120.570 -0.033 0.000 2.226 130 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 130 I C 2.788 178.890 176.117 -0.025 0.000 1.100 130 I CA 1.152 62.423 61.300 -0.048 0.000 1.374 130 I CB -0.497 37.495 38.000 -0.013 0.000 1.057 130 I HN 0.216 nan 8.210 nan 0.000 0.413 131 A N 0.812 123.678 122.820 0.077 0.000 1.902 131 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 131 A C 2.552 180.219 177.584 0.138 0.000 1.181 131 A CA 1.898 54.053 52.037 0.197 0.000 0.623 131 A CB -0.839 18.303 19.000 0.237 0.000 0.818 131 A HN 0.433 nan 8.150 nan 0.000 0.443 132 A N -0.267 122.605 122.820 0.086 0.000 1.933 132 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 132 A C 2.476 180.062 177.584 0.003 0.000 1.175 132 A CA 2.064 54.143 52.037 0.069 0.000 0.628 132 A CB -0.909 18.127 19.000 0.061 0.000 0.814 132 A HN 1.031 nan 8.150 nan 0.000 0.444 133 A N -0.353 122.434 122.820 -0.055 0.000 1.929 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 133 A C 2.100 179.580 177.584 -0.173 0.000 1.176 133 A CA 1.633 53.610 52.037 -0.099 0.000 0.628 133 A CB -0.291 18.634 19.000 -0.125 0.000 0.816 133 A HN 0.525 nan 8.150 nan 0.000 0.444 134 K N -1.912 118.290 120.400 -0.331 0.000 2.262 134 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 134 K C -0.497 175.645 176.600 -0.763 0.000 1.049 134 K CA 0.745 56.653 56.287 -0.633 0.000 0.979 134 K CB 0.075 31.993 32.500 -0.969 0.000 0.773 134 K HN 0.652 nan 8.250 nan 0.000 0.474 135 Y N 0.504 120.830 120.300 0.043 0.000 2.480 135 Y HA 0.193 4.743 4.550 -0.000 0.000 0.356 135 Y C -1.929 174.029 175.900 0.097 0.000 0.922 135 Y CA -2.020 56.118 58.100 0.064 0.000 1.146 135 Y CB 0.664 39.161 38.460 0.062 0.000 1.185 135 Y HN -0.012 nan 8.280 nan 0.000 0.624 136 P HA -0.222 nan 4.420 nan 0.000 0.218 136 P C 1.478 178.854 177.300 0.127 0.000 1.148 136 P CA 1.931 65.092 63.100 0.102 0.000 0.822 136 P CB 0.290 32.019 31.700 0.048 0.000 0.784 137 S N -2.527 113.263 115.700 0.151 0.000 2.515 137 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 137 S C 1.932 176.652 174.600 0.201 0.000 0.987 137 S CA 0.172 58.459 58.200 0.145 0.000 0.936 137 S CB -1.188 62.090 63.200 0.130 0.000 0.766 137 S HN 0.067 nan 8.310 nan 0.000 0.528 138 Y N 1.437 121.794 120.300 0.094 0.000 2.497 138 Y HA 0.464 5.014 4.550 -0.000 0.000 0.265 138 Y C 0.186 176.138 175.900 0.087 0.000 1.111 138 Y CA -0.842 57.306 58.100 0.081 0.000 1.288 138 Y CB 0.370 38.873 38.460 0.073 0.000 1.082 138 Y HN 0.162 nan 8.280 nan 0.000 0.536 139 I N 0.746 121.377 120.570 0.101 0.000 2.336 139 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 139 I C 0.952 177.104 176.117 0.059 0.000 0.991 139 I CA -0.326 61.002 61.300 0.047 0.000 1.227 139 I CB 0.959 39.023 38.000 0.107 0.000 1.366 139 I HN 0.198 nan 8.210 nan 0.000 0.466 140 H N 7.549 126.589 119.070 -0.051 0.000 2.273 140 H HA 0.244 4.800 4.556 -0.000 0.000 0.311 140 H C 0.085 175.418 175.328 0.008 0.000 1.057 140 H CA 1.612 57.632 56.048 -0.046 0.000 1.360 140 H CB 0.692 30.393 29.762 -0.102 0.000 1.414 140 H HN 0.526 nan 8.280 nan 0.000 0.516 141 K N -0.307 120.079 120.400 -0.023 0.000 2.466 141 K HA 0.373 4.693 4.320 -0.000 0.000 0.260 141 K C -1.501 175.195 176.600 0.160 0.000 1.011 141 K CA -1.074 55.207 56.287 -0.009 0.000 0.871 141 K CB 3.063 35.511 32.500 -0.085 0.000 1.404 141 K HN 0.231 nan 8.250 nan 0.000 0.450 142 M N 1.367 121.125 119.600 0.262 0.000 2.421 142 M HA 0.405 4.885 4.480 -0.000 0.000 0.287 142 M C -2.034 174.413 176.300 0.245 0.000 1.183 142 M CA -0.780 54.657 55.300 0.229 0.000 0.916 142 M CB 2.099 34.797 32.600 0.162 0.000 1.701 142 M HN 0.347 nan 8.290 nan 0.000 0.470 143 V N 6.142 126.194 119.914 0.230 0.000 2.443 143 V HA 0.608 4.728 4.120 -0.000 0.000 0.293 143 V C -0.611 175.750 176.094 0.446 0.000 1.021 143 V CA -0.533 61.896 62.300 0.215 0.000 0.848 143 V CB 1.570 33.488 31.823 0.157 0.000 0.998 143 V HN 0.835 nan 8.190 nan 0.000 0.424 144 I N 1.940 122.763 120.570 0.422 0.000 2.828 144 I HA 0.977 5.147 4.170 -0.000 0.000 0.302 144 I C -1.195 175.302 176.117 0.633 0.000 1.101 144 I CA -0.773 60.816 61.300 0.483 0.000 1.031 144 I CB 2.408 40.534 38.000 0.209 0.000 1.231 144 I HN 0.790 nan 8.210 nan 0.000 0.427 145 W N 2.560 123.972 121.300 0.186 0.000 3.372 145 W HA 0.722 5.382 4.660 -0.000 0.000 0.315 145 W C 0.252 176.918 176.519 0.246 0.000 1.223 145 W CA -0.777 56.685 57.345 0.195 0.000 1.202 145 W CB 0.893 30.439 29.460 0.144 0.000 1.367 145 W HN 1.060 nan 8.180 nan 0.000 0.531 146 G N 0.407 109.419 108.800 0.354 0.000 2.160 146 G HA2 0.126 4.086 3.960 -0.000 0.000 0.251 146 G HA3 0.126 4.086 3.960 -0.000 0.000 0.251 146 G C -0.006 174.993 174.900 0.164 0.000 1.008 146 G CA 0.244 45.515 45.100 0.285 0.000 0.724 146 G HN 1.486 nan 8.290 nan 0.000 0.514 147 A N -0.004 122.873 122.820 0.095 0.000 2.294 147 A HA 0.812 5.132 4.320 -0.000 0.000 0.330 147 A C 0.151 177.683 177.584 -0.086 0.000 1.133 147 A CA 0.002 52.026 52.037 -0.022 0.000 0.836 147 A CB 0.793 19.769 19.000 -0.041 0.000 1.190 147 A HN 1.130 nan 8.150 nan 0.000 0.492 148 N N -0.134 118.420 118.700 -0.244 0.000 2.260 148 N HA 0.453 5.193 4.740 -0.000 0.000 0.293 148 N C -0.207 175.088 175.510 -0.358 0.000 1.058 148 N CA -0.011 52.736 53.050 -0.504 0.000 0.824 148 N CB 2.038 39.830 38.487 -1.159 0.000 1.551 148 N HN 0.513 nan 8.380 nan 0.000 0.475 149 A N 0.860 123.610 122.820 -0.117 0.000 2.251 149 A HA 0.206 4.526 4.320 -0.000 0.000 0.209 149 A C -0.365 177.296 177.584 0.128 0.000 1.187 149 A CA 0.506 52.578 52.037 0.058 0.000 0.823 149 A CB -0.635 18.586 19.000 0.369 0.000 0.846 149 A HN 0.801 nan 8.150 nan 0.000 0.486 150 Y N -5.402 114.821 120.300 -0.129 0.000 2.713 150 Y HA 0.622 5.172 4.550 -0.000 0.000 0.335 150 Y C -1.263 174.653 175.900 0.027 0.000 1.222 150 Y CA -1.656 56.410 58.100 -0.056 0.000 1.061 150 Y CB 0.857 39.297 38.460 -0.033 0.000 1.314 150 Y HN -0.189 nan 8.280 nan 0.000 0.453 151 V N 2.284 122.296 119.914 0.164 0.000 2.448 151 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 151 V C 0.033 176.224 176.094 0.161 0.000 1.025 151 V CA 0.006 62.380 62.300 0.123 0.000 0.859 151 V CB 1.329 33.273 31.823 0.203 0.000 0.988 151 V HN 1.042 nan 8.190 nan 0.000 0.431 152 T N -0.384 114.236 114.554 0.110 0.000 2.922 152 T HA 0.332 4.682 4.350 -0.000 0.000 0.281 152 T C 0.685 175.392 174.700 0.012 0.000 1.005 152 T CA -0.620 61.541 62.100 0.102 0.000 0.982 152 T CB 1.504 70.449 68.868 0.129 0.000 1.158 152 T HN 0.487 nan 8.240 nan 0.000 0.566 153 D N -0.041 120.362 120.400 0.005 0.000 2.144 153 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 153 D C 1.772 178.041 176.300 -0.052 0.000 0.984 153 D CA 1.377 55.363 54.000 -0.023 0.000 0.834 153 D CB -0.069 40.725 40.800 -0.010 0.000 0.955 153 D HN 0.846 nan 8.370 nan 0.000 0.465 154 E N 0.815 120.997 120.200 -0.031 0.000 2.058 154 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 154 E C 1.376 177.893 176.600 -0.138 0.000 0.997 154 E CA 1.206 57.582 56.400 -0.040 0.000 0.801 154 E CB 0.199 29.920 29.700 0.034 0.000 0.746 154 E HN 0.119 nan 8.360 nan 0.000 0.450 155 D N 0.076 120.365 120.400 -0.185 0.000 2.097 155 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 155 D C 2.045 177.797 176.300 -0.914 0.000 0.989 155 D CA 1.218 54.909 54.000 -0.515 0.000 0.827 155 D CB -0.551 40.020 40.800 -0.381 0.000 0.966 155 D HN 0.099 nan 8.370 nan 0.000 0.456 156 S N -0.149 115.258 115.700 -0.488 0.000 2.374 156 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 156 S C 1.891 176.373 174.600 -0.196 0.000 1.037 156 S CA 1.041 59.070 58.200 -0.286 0.000 1.024 156 S CB -0.073 63.070 63.200 -0.095 0.000 0.861 156 S HN 0.068 nan 8.310 nan 0.000 0.456 157 M N 0.622 120.124 119.600 -0.162 0.000 2.229 157 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 157 M C 2.044 178.298 176.300 -0.076 0.000 1.063 157 M CA 0.984 56.236 55.300 -0.080 0.000 1.114 157 M CB -1.219 31.348 32.600 -0.055 0.000 1.387 157 M HN 0.393 nan 8.290 nan 0.000 0.420 158 I N -1.063 119.406 120.570 -0.168 0.000 2.252 158 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 158 I C 2.266 178.422 176.117 0.066 0.000 1.102 158 I CA 1.434 62.675 61.300 -0.097 0.000 1.385 158 I CB -0.518 37.381 38.000 -0.168 0.000 1.064 158 I HN 0.228 nan 8.210 nan 0.000 0.414 159 Y N 0.457 120.784 120.300 0.046 0.000 2.145 159 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 159 Y C 2.683 178.636 175.900 0.088 0.000 1.145 159 Y CA 0.703 58.858 58.100 0.092 0.000 1.148 159 Y CB -0.296 38.128 38.460 -0.060 0.000 0.981 159 Y HN 0.122 nan 8.280 nan 0.000 0.507 160 E N 0.717 121.027 120.200 0.183 0.000 2.160 160 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 160 E C 2.220 178.887 176.600 0.111 0.000 0.991 160 E CA 1.254 57.722 56.400 0.113 0.000 0.810 160 E CB -0.575 29.161 29.700 0.059 0.000 0.742 160 E HN 0.375 nan 8.360 nan 0.000 0.466 161 G N -0.495 108.366 108.800 0.100 0.000 2.848 161 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.208 161 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.208 161 G C 1.325 176.295 174.900 0.116 0.000 1.152 161 G CA 0.344 45.493 45.100 0.083 0.000 0.789 161 G HN 0.315 nan 8.290 nan 0.000 0.531 162 I N -1.044 119.638 120.570 0.185 0.000 3.939 162 I HA 0.130 4.299 4.170 -0.000 0.000 0.313 162 I C 2.505 178.862 176.117 0.399 0.000 1.274 162 I CA -0.235 61.227 61.300 0.269 0.000 1.301 162 I CB 0.020 38.178 38.000 0.263 0.000 1.105 162 I HN 0.072 nan 8.210 nan 0.000 0.427 163 R N 1.549 122.194 120.500 0.242 0.000 2.133 163 R HA -0.243 4.097 4.340 -0.000 0.000 0.245 163 R C 0.927 177.253 176.300 0.043 0.000 1.137 163 R CA 1.807 57.983 56.100 0.126 0.000 0.947 163 R CB -0.268 30.071 30.300 0.066 0.000 0.865 163 R HN 0.167 nan 8.270 nan 0.000 0.437 164 D N 1.140 121.589 120.400 0.082 0.000 2.359 164 D HA -0.019 4.621 4.640 -0.000 0.000 0.250 164 D C 1.387 177.699 176.300 0.020 0.000 1.264 164 D CA 0.081 54.096 54.000 0.024 0.000 0.911 164 D CB 1.364 42.203 40.800 0.066 0.000 1.056 164 D HN 0.201 nan 8.370 nan 0.000 0.499 165 V N 2.258 121.974 119.914 -0.330 0.000 2.759 165 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 165 V C 2.060 178.048 176.094 -0.178 0.000 1.080 165 V CA 1.711 63.558 62.300 -0.755 0.000 1.101 165 V CB -0.960 30.063 31.823 -1.335 0.000 0.698 165 V HN 0.519 nan 8.190 nan 0.000 0.477 166 S N -0.015 115.701 115.700 0.027 0.000 2.481 166 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 166 S C 1.740 176.441 174.600 0.169 0.000 0.996 166 S CA 1.026 59.313 58.200 0.145 0.000 0.942 166 S CB -0.522 62.755 63.200 0.129 0.000 0.768 166 S HN 0.727 nan 8.310 nan 0.000 0.520 167 K N -0.397 120.133 120.400 0.215 0.000 2.374 167 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 167 K C -0.555 176.239 176.600 0.324 0.000 1.023 167 K CA -0.377 56.046 56.287 0.226 0.000 1.103 167 K CB 0.143 32.751 32.500 0.180 0.000 0.848 167 K HN 0.359 nan 8.250 nan 0.000 0.528 168 W N 2.423 123.768 121.300 0.074 0.000 2.126 168 W HA 0.021 4.681 4.660 -0.000 0.000 0.346 168 W C 1.097 177.661 176.519 0.075 0.000 1.279 168 W CA -0.773 56.621 57.345 0.082 0.000 1.259 168 W CB 0.262 29.802 29.460 0.133 0.000 1.133 168 W HN -0.061 nan 8.180 nan 0.000 0.592 169 S N 0.554 116.406 115.700 0.253 0.000 2.579 169 S HA -0.010 4.460 4.470 -0.000 0.000 0.275 169 S C 1.015 175.728 174.600 0.188 0.000 1.345 169 S CA -0.214 58.081 58.200 0.158 0.000 1.031 169 S CB 1.307 64.556 63.200 0.082 0.000 0.892 169 S HN 0.516 nan 8.310 nan 0.000 0.529 170 E N 1.854 122.130 120.200 0.127 0.000 2.110 170 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 170 E C 2.200 178.856 176.600 0.093 0.000 0.988 170 E CA 1.956 58.421 56.400 0.108 0.000 0.804 170 E CB -0.268 29.474 29.700 0.068 0.000 0.745 170 E HN 0.851 nan 8.360 nan 0.000 0.458 171 R N -0.386 120.159 120.500 0.075 0.000 2.092 171 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 171 R C 2.239 178.583 176.300 0.072 0.000 1.119 171 R CA 1.827 57.957 56.100 0.051 0.000 0.970 171 R CB -1.124 29.192 30.300 0.026 0.000 0.864 171 R HN 0.275 nan 8.270 nan 0.000 0.440 172 T N -1.449 113.183 114.554 0.130 0.000 2.978 172 T HA -0.008 4.342 4.350 -0.000 0.000 0.262 172 T C 2.035 176.923 174.700 0.313 0.000 1.063 172 T CA 0.741 62.961 62.100 0.199 0.000 1.140 172 T CB -0.079 68.897 68.868 0.180 0.000 0.886 172 T HN 0.359 nan 8.240 nan 0.000 0.470 173 R N 1.266 121.953 120.500 0.312 0.000 2.093 173 R HA 0.150 4.490 4.340 -0.000 0.000 0.224 173 R C 2.526 178.775 176.300 -0.085 0.000 1.101 173 R CA 0.910 57.106 56.100 0.160 0.000 0.979 173 R CB -0.213 30.249 30.300 0.270 0.000 0.877 173 R HN 0.414 nan 8.270 nan 0.000 0.441 174 K N 0.927 121.324 120.400 -0.006 0.000 2.015 174 K HA -0.133 4.187 4.320 -0.000 0.000 0.216 174 K C -0.852 175.680 176.600 -0.113 0.000 1.052 174 K CA 2.046 58.306 56.287 -0.044 0.000 0.937 174 K CB -0.782 31.712 32.500 -0.010 0.000 0.719 174 K HN 0.234 nan 8.250 nan 0.000 0.446 175 P HA -0.170 nan 4.420 nan 0.000 0.217 175 P C 1.484 178.634 177.300 -0.250 0.000 1.150 175 P CA 1.477 64.493 63.100 -0.140 0.000 0.832 175 P CB -0.045 31.602 31.700 -0.089 0.000 0.787 176 L N -0.393 120.607 121.223 -0.372 0.000 2.131 176 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 176 L C 2.875 179.371 176.870 -0.622 0.000 1.087 176 L CA 1.155 55.656 54.840 -0.564 0.000 0.767 176 L CB -0.868 40.695 42.059 -0.827 0.000 0.917 176 L HN 0.010 nan 8.230 nan 0.000 0.441 177 E N 0.593 120.411 120.200 -0.637 0.000 2.150 177 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 177 E C 2.185 178.720 176.600 -0.108 0.000 0.985 177 E CA 1.039 57.271 56.400 -0.281 0.000 0.814 177 E CB 0.118 29.772 29.700 -0.078 0.000 0.752 177 E HN 0.452 nan 8.360 nan 0.000 0.466 178 A N 0.710 123.441 122.820 -0.149 0.000 1.929 178 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 178 A C 2.032 179.533 177.584 -0.138 0.000 1.176 178 A CA 0.777 52.754 52.037 -0.101 0.000 0.628 178 A CB -0.363 18.582 19.000 -0.092 0.000 0.816 178 A HN 0.348 nan 8.150 nan 0.000 0.444 179 L N -1.916 119.148 121.223 -0.265 0.000 2.109 179 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 179 L C 1.895 178.514 176.870 -0.418 0.000 1.086 179 L CA 1.883 56.467 54.840 -0.426 0.000 0.760 179 L CB -0.445 41.178 42.059 -0.726 0.000 0.910 179 L HN 0.483 nan 8.230 nan 0.000 0.437 180 Y N -0.654 119.611 120.300 -0.059 0.000 2.498 180 Y HA 0.536 5.086 4.550 -0.000 0.000 0.259 180 Y C 1.249 177.195 175.900 0.077 0.000 1.086 180 Y CA -0.096 58.031 58.100 0.046 0.000 1.287 180 Y CB 0.237 38.834 38.460 0.227 0.000 1.146 180 Y HN 0.160 nan 8.280 nan 0.000 0.523 181 G N -0.038 108.879 108.800 0.195 0.000 2.692 181 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.686 181 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.686 181 G C -0.284 174.773 174.900 0.261 0.000 1.243 181 G CA -0.247 44.963 45.100 0.183 0.000 0.782 181 G HN 0.190 nan 8.290 nan 0.000 0.625 182 Y N 0.853 121.239 120.300 0.142 0.000 2.081 182 Y HA -0.196 4.354 4.550 -0.000 0.000 0.280 182 Y C 2.686 178.666 175.900 0.133 0.000 1.163 182 Y CA 2.872 61.072 58.100 0.166 0.000 1.135 182 Y CB -0.073 38.440 38.460 0.089 0.000 0.970 182 Y HN 0.677 nan 8.280 nan 0.000 0.498 183 D N -0.943 119.565 120.400 0.181 0.000 2.137 183 D HA -0.307 4.333 4.640 -0.000 0.000 0.189 183 D C 2.015 178.312 176.300 -0.004 0.000 0.998 183 D CA 2.212 56.256 54.000 0.074 0.000 0.839 183 D CB -1.101 39.776 40.800 0.128 0.000 0.962 183 D HN 0.457 nan 8.370 nan 0.000 0.446 184 Y N 0.566 120.848 120.300 -0.030 0.000 2.224 184 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 184 Y C 2.204 178.016 175.900 -0.147 0.000 1.146 184 Y CA 1.095 59.151 58.100 -0.073 0.000 1.182 184 Y CB -0.494 37.953 38.460 -0.020 0.000 0.983 184 Y HN -0.082 nan 8.280 nan 0.000 0.524 185 F N 0.475 120.284 119.950 -0.235 0.000 2.102 185 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 185 F C 2.260 177.737 175.800 -0.539 0.000 1.105 185 F CA 1.652 59.416 58.000 -0.392 0.000 1.239 185 F CB -1.168 37.689 39.000 -0.238 0.000 0.991 185 F HN 0.035 nan 8.300 nan 0.000 0.474 186 A N 0.676 122.963 122.820 -0.888 0.000 1.877 186 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 186 A C 2.487 179.714 177.584 -0.595 0.000 1.186 186 A CA 2.827 54.291 52.037 -0.955 0.000 0.620 186 A CB -1.465 17.008 19.000 -0.878 0.000 0.822 186 A HN 0.483 nan 8.150 nan 0.000 0.443 187 R N -0.943 119.296 120.500 -0.436 0.000 2.073 187 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 187 R C 2.280 178.374 176.300 -0.343 0.000 1.134 187 R CA 2.399 58.310 56.100 -0.316 0.000 0.952 187 R CB -2.182 27.983 30.300 -0.226 0.000 0.850 187 R HN 0.553 nan 8.270 nan 0.000 0.433 188 T N -0.322 113.931 114.554 -0.502 0.000 2.867 188 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 188 T C 2.117 176.677 174.700 -0.234 0.000 1.057 188 T CA 1.274 63.127 62.100 -0.411 0.000 1.136 188 T CB -0.801 67.626 68.868 -0.733 0.000 0.874 188 T HN 0.684 nan 8.240 nan 0.000 0.466 189 C N 1.817 120.896 119.300 -0.368 0.000 2.446 189 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 189 C C 2.636 177.555 174.990 -0.119 0.000 1.275 189 C CA 0.735 59.594 59.018 -0.266 0.000 1.727 189 C CB -1.045 26.369 27.740 -0.545 0.000 2.010 189 C HN 0.552 nan 8.230 nan 0.000 0.486 190 E N 0.236 120.318 120.200 -0.196 0.000 2.106 190 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 190 E C 2.211 178.722 176.600 -0.149 0.000 0.984 190 E CA 1.133 57.451 56.400 -0.137 0.000 0.806 190 E CB -0.145 29.466 29.700 -0.148 0.000 0.750 190 E HN 0.671 nan 8.360 nan 0.000 0.458 191 K N -0.041 120.265 120.400 -0.158 0.000 2.148 191 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 191 K C 1.787 178.047 176.600 -0.567 0.000 1.050 191 K CA 1.082 57.263 56.287 -0.176 0.000 0.942 191 K CB -0.176 32.346 32.500 0.037 0.000 0.724 191 K HN 0.207 nan 8.250 nan 0.000 0.446 192 W N 1.337 122.129 121.300 -0.846 0.000 2.381 192 W HA -0.197 4.463 4.660 0.000 0.000 0.301 192 W C 1.599 177.672 176.519 -0.743 0.000 1.205 192 W CA 0.986 57.544 57.345 -1.312 0.000 1.285 192 W CB -0.291 28.756 29.460 -0.689 0.000 1.133 192 W HN -0.282 nan 8.180 nan 0.000 0.521 193 V N 1.430 121.125 119.914 -0.365 0.000 2.287 193 V HA -0.341 3.778 4.120 -0.000 0.000 0.248 193 V C 2.088 177.919 176.094 -0.438 0.000 1.053 193 V CA 2.471 64.525 62.300 -0.409 0.000 1.027 193 V CB -0.955 30.842 31.823 -0.042 0.000 0.646 193 V HN 0.130 nan 8.190 nan 0.000 0.447 194 D N 0.441 120.637 120.400 -0.340 0.000 2.144 194 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 194 D C 2.187 178.292 176.300 -0.326 0.000 0.978 194 D CA 1.580 55.429 54.000 -0.250 0.000 0.833 194 D CB -0.474 40.221 40.800 -0.174 0.000 0.961 194 D HN 0.499 nan 8.370 nan 0.000 0.470 195 G N 1.028 109.504 108.800 -0.539 0.000 2.402 195 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 195 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 195 G C 1.661 176.383 174.900 -0.296 0.000 1.162 195 G CA 0.098 44.901 45.100 -0.495 0.000 0.777 195 G HN 0.312 nan 8.290 nan 0.000 0.539 196 I N -0.494 119.755 120.570 -0.535 0.000 3.030 196 I HA 0.137 4.306 4.170 -0.000 0.000 0.270 196 I C 2.654 178.770 176.117 -0.002 0.000 1.211 196 I CA 0.140 61.336 61.300 -0.172 0.000 1.479 196 I CB 0.109 37.567 38.000 -0.903 0.000 1.105 196 I HN 0.033 nan 8.210 nan 0.000 0.447 197 R N 0.545 120.951 120.500 -0.157 0.000 2.193 197 R HA -0.143 4.197 4.340 -0.000 0.000 0.213 197 R C 2.152 178.394 176.300 -0.097 0.000 1.055 197 R CA 1.212 57.306 56.100 -0.010 0.000 0.995 197 R CB -0.194 30.096 30.300 -0.017 0.000 0.893 197 R HN 0.608 nan 8.270 nan 0.000 0.459 198 Q N -0.039 119.659 119.800 -0.170 0.000 2.226 198 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 198 Q C 1.180 177.039 176.000 -0.235 0.000 0.975 198 Q CA 1.482 57.173 55.803 -0.186 0.000 0.866 198 Q CB -0.374 28.186 28.738 -0.296 0.000 0.915 198 Q HN 0.304 nan 8.270 nan 0.000 0.440 199 F N 1.382 121.328 119.950 -0.007 0.000 2.365 199 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 199 F C 2.265 178.036 175.800 -0.048 0.000 1.090 199 F CA 0.921 58.931 58.000 0.016 0.000 1.408 199 F CB -0.123 38.917 39.000 0.067 0.000 1.060 199 F HN 0.069 nan 8.300 nan 0.000 0.534 200 K N 0.252 120.628 120.400 -0.040 0.000 2.152 200 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 200 K C 1.624 178.123 176.600 -0.169 0.000 1.048 200 K CA 1.612 57.811 56.287 -0.147 0.000 0.933 200 K CB -0.562 31.761 32.500 -0.295 0.000 0.721 200 K HN 0.296 nan 8.250 nan 0.000 0.447 201 H N -0.239 118.873 119.070 0.070 0.000 2.551 201 H HA 0.134 4.690 4.556 -0.000 0.000 0.266 201 H C 0.343 175.696 175.328 0.042 0.000 0.977 201 H CA 0.246 56.317 56.048 0.038 0.000 1.163 201 H CB -0.171 29.596 29.762 0.008 0.000 1.381 201 H HN 0.133 nan 8.280 nan 0.000 0.581 202 L N 1.553 122.857 121.223 0.136 0.000 2.439 202 L HA 0.271 4.611 4.340 -0.000 0.000 0.259 202 L C -1.919 175.000 176.870 0.083 0.000 1.129 202 L CA -2.086 52.821 54.840 0.111 0.000 0.803 202 L CB 0.143 42.285 42.059 0.138 0.000 1.161 202 L HN -0.164 nan 8.230 nan 0.000 0.462 203 P HA -0.022 nan 4.420 nan 0.000 0.264 203 P C -0.564 176.750 177.300 0.023 0.000 1.183 203 P CA 0.350 63.466 63.100 0.027 0.000 0.763 203 P CB 0.220 31.923 31.700 0.006 0.000 0.807 204 D N 1.894 122.295 120.400 0.002 0.000 3.077 204 D HA -0.203 4.437 4.640 -0.000 0.000 0.217 204 D C 0.983 177.300 176.300 0.028 0.000 1.162 204 D CA 1.524 55.502 54.000 -0.036 0.000 0.943 204 D CB -1.821 38.928 40.800 -0.086 0.000 1.122 204 D HN 0.815 nan 8.370 nan 0.000 0.413 205 G N 0.839 109.694 108.800 0.092 0.000 2.296 205 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.282 205 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.282 205 G C 0.161 175.193 174.900 0.219 0.000 1.014 205 G CA 0.714 45.913 45.100 0.165 0.000 0.812 205 G HN 0.626 nan 8.290 nan 0.000 0.508 206 N N -0.405 118.393 118.700 0.164 0.000 2.454 206 N HA 0.366 5.106 4.740 -0.000 0.000 0.260 206 N C 1.495 177.084 175.510 0.132 0.000 1.218 206 N CA 0.416 53.557 53.050 0.153 0.000 0.904 206 N CB 0.228 38.779 38.487 0.108 0.000 1.065 206 N HN 0.248 nan 8.380 nan 0.000 0.462 207 I N 0.876 121.437 120.570 -0.016 0.000 3.345 207 I HA 0.054 4.224 4.170 -0.000 0.000 0.258 207 I C 0.802 176.875 176.117 -0.073 0.000 1.134 207 I CA 0.168 61.283 61.300 -0.308 0.000 1.457 207 I CB 0.287 37.888 38.000 -0.665 0.000 1.425 207 I HN 0.720 nan 8.210 nan 0.000 0.461 208 C N -1.051 118.227 119.300 -0.037 0.000 3.543 208 C HA 0.431 4.891 4.460 -0.000 0.000 0.281 208 C C 1.796 176.785 174.990 -0.002 0.000 2.362 208 C CA -0.803 58.178 59.018 -0.062 0.000 1.649 208 C CB -1.120 26.507 27.740 -0.189 0.000 3.429 208 C HN 0.284 nan 8.230 nan 0.000 0.407 209 R N 1.531 122.139 120.500 0.180 0.000 2.091 209 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 209 R C 2.338 178.697 176.300 0.097 0.000 1.136 209 R CA 2.278 58.515 56.100 0.228 0.000 0.959 209 R CB -0.416 30.009 30.300 0.208 0.000 0.856 209 R HN 0.876 nan 8.270 nan 0.000 0.437 210 H N 0.066 119.141 119.070 0.008 0.000 2.521 210 H HA -0.012 4.544 4.556 -0.000 0.000 0.286 210 H C 1.572 176.888 175.328 -0.020 0.000 1.034 210 H CA 0.904 56.941 56.048 -0.017 0.000 1.278 210 H CB -0.146 29.610 29.762 -0.010 0.000 1.386 210 H HN 0.252 nan 8.280 nan 0.000 0.567 211 L N 0.399 121.317 121.223 -0.507 0.000 2.513 211 L HA 0.091 4.431 4.340 -0.000 0.000 0.222 211 L C 2.495 179.268 176.870 -0.161 0.000 1.096 211 L CA -0.044 54.578 54.840 -0.363 0.000 0.857 211 L CB -0.005 41.787 42.059 -0.445 0.000 1.026 211 L HN 0.110 nan 8.230 nan 0.000 0.469 212 L N 0.577 121.736 121.223 -0.106 0.000 2.042 212 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 212 L C -0.332 176.520 176.870 -0.030 0.000 1.076 212 L CA 1.513 56.328 54.840 -0.043 0.000 0.749 212 L CB -1.788 40.264 42.059 -0.012 0.000 0.893 212 L HN 0.233 nan 8.230 nan 0.000 0.432 213 P HA -0.094 nan 4.420 nan 0.000 0.230 213 P C 1.075 178.364 177.300 -0.019 0.000 1.158 213 P CA 1.088 64.179 63.100 -0.015 0.000 0.769 213 P CB 0.005 31.696 31.700 -0.015 0.000 0.807 214 R N -1.245 119.234 120.500 -0.036 0.000 2.334 214 R HA 0.156 4.496 4.340 -0.000 0.000 0.216 214 R C 0.006 176.289 176.300 -0.028 0.000 0.905 214 R CA -0.050 56.029 56.100 -0.035 0.000 1.064 214 R CB 0.180 30.448 30.300 -0.055 0.000 1.046 214 R HN 0.070 nan 8.270 nan 0.000 0.508 215 V N 2.228 122.131 119.914 -0.020 0.000 2.470 215 V HA -0.007 4.113 4.120 -0.000 0.000 0.276 215 V C 1.004 177.103 176.094 0.009 0.000 1.040 215 V CA 0.558 62.857 62.300 -0.001 0.000 1.008 215 V CB 1.327 33.156 31.823 0.011 0.000 0.990 215 V HN 0.297 nan 8.190 nan 0.000 0.477 216 Q N 2.497 122.305 119.800 0.014 0.000 2.281 216 Q HA 0.136 4.476 4.340 -0.000 0.000 0.215 216 Q C 0.688 176.697 176.000 0.014 0.000 0.867 216 Q CA -0.094 55.718 55.803 0.014 0.000 0.940 216 Q CB 0.894 29.640 28.738 0.014 0.000 1.111 216 Q HN 0.951 nan 8.270 nan 0.000 0.513 217 C N -0.067 119.245 119.300 0.021 0.000 2.335 217 C HA 0.680 5.140 4.460 -0.000 0.000 0.363 217 C C -2.437 172.576 174.990 0.039 0.000 1.198 217 C CA -2.377 56.644 59.018 0.005 0.000 2.279 217 C CB 0.663 28.405 27.740 0.002 0.000 2.334 217 C HN 0.019 nan 8.230 nan 0.000 0.559 218 P HA 0.416 nan 4.420 nan 0.000 0.267 218 P C -0.523 176.979 177.300 0.336 0.000 1.205 218 P CA 0.779 63.967 63.100 0.146 0.000 0.765 218 P CB 0.509 32.206 31.700 -0.005 0.000 0.828 219 A N 3.311 126.336 122.820 0.341 0.000 2.414 219 A HA 0.672 4.992 4.320 -0.000 0.000 0.306 219 A C -1.578 175.926 177.584 -0.134 0.000 1.054 219 A CA -0.603 51.546 52.037 0.187 0.000 0.724 219 A CB 1.049 20.117 19.000 0.113 0.000 1.267 219 A HN 0.511 nan 8.150 nan 0.000 0.418 220 L N 3.009 123.935 121.223 -0.495 0.000 2.319 220 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 220 L C -1.215 175.524 176.870 -0.218 0.000 1.005 220 L CA -0.258 54.171 54.840 -0.684 0.000 0.828 220 L CB 0.867 42.100 42.059 -1.377 0.000 1.227 220 L HN 0.562 nan 8.230 nan 0.000 0.415 221 I N 6.082 126.592 120.570 -0.100 0.000 2.330 221 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 221 I C -0.530 175.642 176.117 0.093 0.000 1.001 221 I CA -0.703 60.631 61.300 0.056 0.000 1.193 221 I CB 1.545 39.585 38.000 0.066 0.000 1.345 221 I HN 0.272 nan 8.210 nan 0.000 0.461 222 V N 5.510 125.551 119.914 0.212 0.000 2.532 222 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 222 V C -0.699 175.590 176.094 0.326 0.000 1.041 222 V CA -0.630 61.809 62.300 0.231 0.000 0.926 222 V CB 1.637 33.582 31.823 0.203 0.000 0.992 222 V HN 0.649 nan 8.190 nan 0.000 0.457 223 H N 1.792 120.947 119.070 0.142 0.000 2.759 223 H HA 0.626 5.182 4.556 -0.000 0.000 0.354 223 H C 0.056 175.443 175.328 0.098 0.000 1.074 223 H CA -0.077 56.057 56.048 0.143 0.000 1.226 223 H CB 1.810 31.632 29.762 0.100 0.000 1.648 223 H HN 0.833 nan 8.280 nan 0.000 0.529 224 G N 3.189 111.728 108.800 -0.435 0.000 2.338 224 G HA2 0.114 4.074 3.960 -0.000 0.000 0.295 224 G HA3 0.114 4.074 3.960 -0.000 0.000 0.295 224 G C 0.299 175.005 174.900 -0.323 0.000 1.132 224 G CA -0.480 44.466 45.100 -0.256 0.000 0.922 224 G HN 0.879 nan 8.290 nan 0.000 0.427 225 E N 1.657 121.811 120.200 -0.077 0.000 2.267 225 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 225 E C 1.399 178.025 176.600 0.043 0.000 0.998 225 E CA 0.785 57.216 56.400 0.051 0.000 0.830 225 E CB 0.195 29.921 29.700 0.043 0.000 0.751 225 E HN 0.517 nan 8.360 nan 0.000 0.491 226 K N 1.059 121.463 120.400 0.006 0.000 2.437 226 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 226 K C -0.073 176.552 176.600 0.040 0.000 1.026 226 K CA -0.201 56.106 56.287 0.034 0.000 1.153 226 K CB 0.396 32.920 32.500 0.041 0.000 0.863 226 K HN -0.033 nan 8.250 nan 0.000 0.502 227 D N 2.713 123.122 120.400 0.015 0.000 2.412 227 D HA -0.017 4.623 4.640 -0.000 0.000 0.257 227 D C -1.365 174.973 176.300 0.064 0.000 1.217 227 D CA -1.394 52.640 54.000 0.057 0.000 0.897 227 D CB 1.273 42.083 40.800 0.018 0.000 1.132 227 D HN 0.080 nan 8.370 nan 0.000 0.493 228 P HA 0.029 nan 4.420 nan 0.000 0.240 228 P C 1.374 178.651 177.300 -0.038 0.000 1.190 228 P CA 0.232 63.334 63.100 0.003 0.000 0.781 228 P CB 0.600 32.295 31.700 -0.008 0.000 0.931 229 L N -1.077 120.091 121.223 -0.092 0.000 2.357 229 L HA 0.172 4.512 4.340 -0.000 0.000 0.211 229 L C 0.665 177.484 176.870 -0.084 0.000 1.075 229 L CA 0.437 55.180 54.840 -0.162 0.000 0.830 229 L CB 0.224 42.015 42.059 -0.447 0.000 0.996 229 L HN -0.296 nan 8.230 nan 0.000 0.467 230 V N 0.893 120.806 119.914 -0.001 0.000 2.409 230 V HA 0.336 4.456 4.120 -0.000 0.000 0.290 230 V C -2.352 173.809 176.094 0.111 0.000 1.017 230 V CA -1.582 60.761 62.300 0.073 0.000 0.841 230 V CB 1.425 33.359 31.823 0.184 0.000 1.003 230 V HN -0.061 nan 8.190 nan 0.000 0.426 231 P HA 0.142 nan 4.420 nan 0.000 0.269 231 P C 0.813 177.932 177.300 -0.301 0.000 1.209 231 P CA -0.341 62.657 63.100 -0.169 0.000 0.776 231 P CB 0.542 32.028 31.700 -0.357 0.000 0.876 232 R N 2.497 122.888 120.500 -0.181 0.000 2.152 232 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 232 R C 1.759 177.899 176.300 -0.267 0.000 1.117 232 R CA 1.700 57.538 56.100 -0.438 0.000 0.981 232 R CB -1.395 28.812 30.300 -0.156 0.000 0.870 232 R HN 0.447 nan 8.270 nan 0.000 0.451 233 F N 0.170 120.056 119.950 -0.107 0.000 2.307 233 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 233 F C 1.785 177.573 175.800 -0.020 0.000 1.076 233 F CA 0.876 58.835 58.000 -0.069 0.000 1.383 233 F CB -0.695 38.244 39.000 -0.101 0.000 1.055 233 F HN -0.036 nan 8.300 nan 0.000 0.526 234 H N 0.646 119.444 119.070 -0.454 0.000 2.428 234 H HA 0.170 4.726 4.556 -0.000 0.000 0.296 234 H C 2.369 177.715 175.328 0.030 0.000 1.062 234 H CA 1.195 57.121 56.048 -0.203 0.000 1.350 234 H CB -0.450 29.046 29.762 -0.444 0.000 1.403 234 H HN 0.451 nan 8.280 nan 0.000 0.533 235 A N 0.803 123.631 122.820 0.013 0.000 1.929 235 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 235 A C 2.058 179.720 177.584 0.129 0.000 1.176 235 A CA 1.395 53.455 52.037 0.038 0.000 0.628 235 A CB -0.080 18.824 19.000 -0.161 0.000 0.816 235 A HN 0.261 nan 8.150 nan 0.000 0.444 236 D N -0.951 119.526 120.400 0.129 0.000 2.117 236 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 236 D C 1.614 178.061 176.300 0.245 0.000 0.987 236 D CA 1.200 55.316 54.000 0.193 0.000 0.829 236 D CB -0.362 40.544 40.800 0.177 0.000 0.961 236 D HN 0.471 nan 8.370 nan 0.000 0.460 237 F N 1.509 121.582 119.950 0.204 0.000 2.134 237 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 237 F C 2.231 178.183 175.800 0.253 0.000 1.097 237 F CA 0.997 59.156 58.000 0.265 0.000 1.264 237 F CB -0.216 39.050 39.000 0.444 0.000 1.001 237 F HN -0.161 nan 8.300 nan 0.000 0.479 238 I N -0.515 120.235 120.570 0.299 0.000 2.226 238 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 238 I C 2.624 178.791 176.117 0.084 0.000 1.100 238 I CA 1.729 63.129 61.300 0.167 0.000 1.374 238 I CB -0.853 37.272 38.000 0.209 0.000 1.057 238 I HN 0.297 nan 8.210 nan 0.000 0.413 239 H N 1.720 120.792 119.070 0.003 0.000 2.353 239 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 239 H C 2.326 177.589 175.328 -0.109 0.000 1.090 239 H CA 1.750 57.780 56.048 -0.030 0.000 1.327 239 H CB 0.182 29.939 29.762 -0.008 0.000 1.383 239 H HN 0.214 nan 8.280 nan 0.000 0.508 240 K N -0.327 119.890 120.400 -0.306 0.000 2.057 240 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 240 K C 1.458 177.676 176.600 -0.637 0.000 1.049 240 K CA 1.551 57.505 56.287 -0.555 0.000 0.931 240 K CB -0.011 32.122 32.500 -0.612 0.000 0.714 240 K HN 0.495 nan 8.250 nan 0.000 0.440 241 H N -0.870 118.001 119.070 -0.332 0.000 2.575 241 H HA 0.135 4.691 4.556 -0.000 0.000 0.267 241 H C -0.291 174.941 175.328 -0.160 0.000 0.966 241 H CA 0.097 55.977 56.048 -0.279 0.000 1.165 241 H CB 0.676 30.187 29.762 -0.417 0.000 1.433 241 H HN -0.084 nan 8.280 nan 0.000 0.544 242 V N 3.237 123.129 119.914 -0.036 0.000 2.320 242 V HA 0.059 4.179 4.120 -0.000 0.000 0.265 242 V C 0.419 176.507 176.094 -0.010 0.000 1.048 242 V CA -0.670 61.632 62.300 0.003 0.000 0.865 242 V CB 0.698 32.546 31.823 0.041 0.000 1.043 242 V HN 0.124 nan 8.190 nan 0.000 0.474 243 K N 3.466 123.859 120.400 -0.013 0.000 2.511 243 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 243 K C 1.359 177.968 176.600 0.015 0.000 1.008 243 K CA 0.935 57.212 56.287 -0.016 0.000 1.050 243 K CB 0.269 32.763 32.500 -0.010 0.000 0.889 243 K HN 1.028 nan 8.250 nan 0.000 0.484 244 G N 1.728 110.538 108.800 0.016 0.000 2.168 244 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 244 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 244 G C 0.213 175.175 174.900 0.103 0.000 0.977 244 G CA 0.628 45.760 45.100 0.052 0.000 0.659 244 G HN 0.729 nan 8.290 nan 0.000 0.533 245 S N -0.810 114.961 115.700 0.118 0.000 2.600 245 S HA 0.745 5.215 4.470 -0.000 0.000 0.265 245 S C 0.297 175.029 174.600 0.221 0.000 1.325 245 S CA -0.176 58.126 58.200 0.169 0.000 1.002 245 S CB 1.557 64.870 63.200 0.188 0.000 0.921 245 S HN 0.596 nan 8.310 nan 0.000 0.554 246 R N -0.047 120.496 120.500 0.072 0.000 2.686 246 R HA 0.646 4.986 4.340 -0.000 0.000 0.286 246 R C -1.495 174.653 176.300 -0.253 0.000 0.969 246 R CA -0.874 55.193 56.100 -0.055 0.000 0.898 246 R CB 1.572 31.846 30.300 -0.043 0.000 1.183 246 R HN 0.582 nan 8.270 nan 0.000 0.456 247 L N 1.905 122.848 121.223 -0.466 0.000 2.333 247 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 247 L C -1.326 175.457 176.870 -0.145 0.000 1.004 247 L CA -0.451 54.156 54.840 -0.388 0.000 0.820 247 L CB 1.252 42.900 42.059 -0.686 0.000 1.247 247 L HN 0.616 nan 8.230 nan 0.000 0.416 248 H N 4.682 123.670 119.070 -0.136 0.000 2.646 248 H HA 0.594 5.150 4.556 -0.000 0.000 0.328 248 H C -1.451 173.863 175.328 -0.024 0.000 0.998 248 H CA -0.440 55.556 56.048 -0.087 0.000 1.225 248 H CB 1.053 30.754 29.762 -0.102 0.000 1.457 248 H HN 0.653 nan 8.280 nan 0.000 0.505 249 L N 5.953 126.944 121.223 -0.386 0.000 2.289 249 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 249 L C -0.259 176.435 176.870 -0.294 0.000 1.049 249 L CA -0.528 54.191 54.840 -0.202 0.000 0.804 249 L CB 1.397 43.392 42.059 -0.108 0.000 1.195 249 L HN 0.627 nan 8.230 nan 0.000 0.428 250 M N 4.579 124.093 119.600 -0.142 0.000 2.044 250 M HA 0.262 4.741 4.480 -0.000 0.000 0.333 250 M C -1.748 174.459 176.300 -0.155 0.000 1.004 250 M CA -1.613 53.588 55.300 -0.166 0.000 0.954 250 M CB 1.824 34.332 32.600 -0.154 0.000 1.468 250 M HN 0.235 nan 8.290 nan 0.000 0.414 251 P HA -0.218 nan 4.420 nan 0.000 0.216 251 P C 0.691 177.931 177.300 -0.100 0.000 1.154 251 P CA 1.477 64.517 63.100 -0.100 0.000 0.865 251 P CB 0.252 31.898 31.700 -0.091 0.000 0.789 252 E N -1.240 118.850 120.200 -0.183 0.000 2.472 252 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 252 E C 1.229 177.775 176.600 -0.090 0.000 1.033 252 E CA 0.127 56.449 56.400 -0.131 0.000 0.886 252 E CB -0.401 29.214 29.700 -0.141 0.000 0.944 252 E HN 0.134 nan 8.360 nan 0.000 0.492 253 G N 1.268 109.950 108.800 -0.197 0.000 2.441 253 G HA2 0.195 4.155 3.960 -0.000 0.000 0.243 253 G HA3 0.195 4.155 3.960 -0.000 0.000 0.243 253 G C 0.247 175.186 174.900 0.065 0.000 1.281 253 G CA -0.190 44.898 45.100 -0.019 0.000 0.854 253 G HN -0.063 nan 8.290 nan 0.000 0.560 254 K N -0.318 120.175 120.400 0.154 0.000 2.092 254 K HA 0.251 4.571 4.320 -0.000 0.000 0.256 254 K C 1.097 177.807 176.600 0.182 0.000 1.041 254 K CA -0.865 55.499 56.287 0.129 0.000 1.070 254 K CB 0.566 33.147 32.500 0.135 0.000 1.707 254 K HN 0.488 nan 8.250 nan 0.000 0.750 255 H N 1.423 120.571 119.070 0.130 0.000 2.389 255 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 255 H C 0.797 176.381 175.328 0.428 0.000 1.081 255 H CA 1.770 57.976 56.048 0.264 0.000 1.345 255 H CB 0.015 29.909 29.762 0.220 0.000 1.393 255 H HN 0.415 nan 8.280 nan 0.000 0.520 256 N N 1.471 120.319 118.700 0.247 0.000 2.455 256 N HA -0.007 4.733 4.740 -0.000 0.000 0.258 256 N C 1.192 176.601 175.510 -0.167 0.000 1.158 256 N CA 0.252 53.283 53.050 -0.031 0.000 0.893 256 N CB -0.639 37.814 38.487 -0.056 0.000 1.173 256 N HN 0.439 nan 8.380 nan 0.000 0.503 257 L N -0.934 120.288 121.223 -0.002 0.000 2.187 257 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 257 L C 2.154 178.925 176.870 -0.165 0.000 1.100 257 L CA 1.616 56.481 54.840 0.040 0.000 0.765 257 L CB -1.366 40.737 42.059 0.073 0.000 0.904 257 L HN 0.291 nan 8.230 nan 0.000 0.437 258 H N -0.612 118.081 119.070 -0.627 0.000 2.555 258 H HA 0.125 4.681 4.556 -0.000 0.000 0.269 258 H C 1.631 176.704 175.328 -0.426 0.000 0.988 258 H CA 1.081 56.616 56.048 -0.855 0.000 1.178 258 H CB -0.199 28.698 29.762 -1.443 0.000 1.373 258 H HN 0.499 nan 8.280 nan 0.000 0.588 259 L N -0.310 120.388 121.223 -0.875 0.000 2.433 259 L HA 0.150 4.490 4.340 -0.000 0.000 0.200 259 L C 2.765 179.397 176.870 -0.397 0.000 1.059 259 L CA 0.339 54.794 54.840 -0.642 0.000 0.835 259 L CB -0.100 41.526 42.059 -0.722 0.000 1.076 259 L HN 0.109 nan 8.230 nan 0.000 0.481 260 R N 0.949 121.206 120.500 -0.404 0.000 2.092 260 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 260 R C 0.379 176.243 176.300 -0.727 0.000 1.119 260 R CA 1.575 57.349 56.100 -0.544 0.000 0.970 260 R CB -0.147 29.789 30.300 -0.606 0.000 0.864 260 R HN 0.209 nan 8.270 nan 0.000 0.440 261 F N -0.312 119.565 119.950 -0.122 0.000 2.739 261 F HA 0.471 4.998 4.527 -0.000 0.000 0.345 261 F C 1.097 176.874 175.800 -0.037 0.000 1.373 261 F CA -0.187 57.776 58.000 -0.062 0.000 1.160 261 F CB 0.646 39.625 39.000 -0.036 0.000 1.137 261 F HN 0.054 nan 8.300 nan 0.000 0.524 262 A N -0.009 122.823 122.820 0.020 0.000 1.883 262 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 262 A C 2.099 179.749 177.584 0.110 0.000 1.186 262 A CA 2.236 54.304 52.037 0.052 0.000 0.624 262 A CB -0.343 18.644 19.000 -0.021 0.000 0.822 262 A HN 0.371 nan 8.150 nan 0.000 0.444 263 D N -0.812 119.632 120.400 0.073 0.000 2.117 263 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 263 D C 1.900 178.232 176.300 0.053 0.000 0.987 263 D CA 1.479 55.513 54.000 0.056 0.000 0.829 263 D CB -0.395 40.430 40.800 0.042 0.000 0.961 263 D HN 0.729 nan 8.370 nan 0.000 0.460 264 E N -0.449 119.806 120.200 0.091 0.000 2.051 264 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 264 E C 2.031 178.637 176.600 0.009 0.000 0.991 264 E CA 0.553 56.986 56.400 0.055 0.000 0.799 264 E CB -0.146 29.608 29.700 0.090 0.000 0.748 264 E HN 0.192 nan 8.360 nan 0.000 0.449 265 F N 2.010 121.914 119.950 -0.075 0.000 2.102 265 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 265 F C 1.921 177.617 175.800 -0.173 0.000 1.105 265 F CA 1.562 59.459 58.000 -0.172 0.000 1.239 265 F CB -0.312 38.551 39.000 -0.229 0.000 0.991 265 F HN 0.017 nan 8.300 nan 0.000 0.474 266 N N 0.964 119.591 118.700 -0.122 0.000 2.149 266 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 266 N C 1.889 177.254 175.510 -0.241 0.000 1.019 266 N CA 1.544 54.479 53.050 -0.192 0.000 0.857 266 N CB -0.558 37.928 38.487 -0.002 0.000 0.997 266 N HN 0.422 nan 8.380 nan 0.000 0.426 267 K N 0.990 121.290 120.400 -0.167 0.000 2.026 267 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 267 K C 2.083 178.561 176.600 -0.202 0.000 1.048 267 K CA 0.706 56.913 56.287 -0.133 0.000 0.929 267 K CB -0.149 32.300 32.500 -0.084 0.000 0.713 267 K HN 0.059 nan 8.250 nan 0.000 0.439 268 L N 0.579 121.617 121.223 -0.310 0.000 2.012 268 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 268 L C 2.656 179.308 176.870 -0.362 0.000 1.073 268 L CA 1.481 56.097 54.840 -0.373 0.000 0.748 268 L CB -0.544 41.218 42.059 -0.495 0.000 0.891 268 L HN 0.345 nan 8.230 nan 0.000 0.431 269 A N -0.415 122.067 122.820 -0.564 0.000 1.873 269 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 269 A C 2.162 179.627 177.584 -0.198 0.000 1.186 269 A CA 1.553 53.318 52.037 -0.453 0.000 0.616 269 A CB -0.456 18.105 19.000 -0.730 0.000 0.823 269 A HN 0.430 nan 8.150 nan 0.000 0.442 270 E N -0.147 119.946 120.200 -0.178 0.000 2.077 270 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 270 E C 1.474 178.122 176.600 0.079 0.000 0.989 270 E CA 1.215 57.623 56.400 0.013 0.000 0.800 270 E CB -0.219 29.532 29.700 0.085 0.000 0.746 270 E HN 0.527 nan 8.360 nan 0.000 0.452 271 D N 0.186 120.595 120.400 0.014 0.000 2.117 271 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 271 D C 1.659 177.998 176.300 0.066 0.000 0.987 271 D CA 0.767 54.785 54.000 0.029 0.000 0.829 271 D CB -0.292 40.502 40.800 -0.009 0.000 0.961 271 D HN 0.095 nan 8.370 nan 0.000 0.460 272 F N 1.210 121.116 119.950 -0.073 0.000 2.186 272 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 272 F C 2.105 177.918 175.800 0.021 0.000 1.090 272 F CA 0.867 58.838 58.000 -0.049 0.000 1.307 272 F CB -0.220 38.722 39.000 -0.096 0.000 1.019 272 F HN -0.131 nan 8.300 nan 0.000 0.489 273 L N -0.289 120.948 121.223 0.024 0.000 2.201 273 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 273 L C 1.329 178.329 176.870 0.217 0.000 1.105 273 L CA 0.602 55.494 54.840 0.087 0.000 0.775 273 L CB -0.660 41.437 42.059 0.063 0.000 0.913 273 L HN 0.188 nan 8.230 nan 0.000 0.440 274 Q N 0.000 119.886 119.800 0.144 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 28.779 28.738 0.068 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481