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 2oci_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 0.000 174.626 174.600 0.043 0.000 1.055 21 S CA 0.000 58.221 58.200 0.035 0.000 1.107 21 S CB 0.000 63.218 63.200 0.030 0.000 0.593 22 V N 2.044 121.981 119.914 0.038 0.000 2.604 22 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 22 V C -0.142 175.965 176.094 0.022 0.000 1.043 22 V CA -0.484 61.841 62.300 0.042 0.000 0.888 22 V CB 2.155 34.007 31.823 0.049 0.000 0.995 22 V HN 1.032 nan 8.190 nan 0.000 0.429 23 T N 2.790 117.354 114.554 0.017 0.000 2.797 23 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 23 T C -0.142 174.494 174.700 -0.107 0.000 0.991 23 T CA -0.370 61.717 62.100 -0.022 0.000 0.979 23 T CB 1.395 70.265 68.868 0.004 0.000 0.943 23 T HN 0.643 nan 8.240 nan 0.000 0.444 24 S N 1.846 117.452 115.700 -0.157 0.000 2.509 24 S HA 0.917 5.387 4.470 -0.000 0.000 0.297 24 S C -0.198 174.178 174.600 -0.374 0.000 1.118 24 S CA -0.706 57.299 58.200 -0.326 0.000 1.074 24 S CB 1.529 64.639 63.200 -0.149 0.000 1.038 24 S HN 1.032 nan 8.310 nan 0.000 0.498 25 A N 2.447 124.842 122.820 -0.710 0.000 2.511 25 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 25 A C -1.779 175.578 177.584 -0.378 0.000 1.098 25 A CA -0.941 50.826 52.037 -0.450 0.000 0.643 25 A CB 1.169 19.936 19.000 -0.389 0.000 1.302 25 A HN 0.623 nan 8.150 nan 0.000 0.446 26 K N -0.410 120.002 120.400 0.020 0.000 2.375 26 K HA 0.716 5.036 4.320 -0.000 0.000 0.249 26 K C -1.696 175.083 176.600 0.298 0.000 0.942 26 K CA -0.757 55.666 56.287 0.226 0.000 0.806 26 K CB 2.498 35.126 32.500 0.214 0.000 1.227 26 K HN 0.757 nan 8.250 nan 0.000 0.430 27 V N 0.933 121.049 119.914 0.336 0.000 2.841 27 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 27 V C -1.344 174.848 176.094 0.164 0.000 1.090 27 V CA -0.616 61.824 62.300 0.233 0.000 0.930 27 V CB 1.855 33.803 31.823 0.208 0.000 1.014 27 V HN 0.916 nan 8.190 nan 0.000 0.425 28 A N 5.713 128.599 122.820 0.110 0.000 2.404 28 A HA 0.667 4.987 4.320 -0.000 0.000 0.273 28 A C -0.610 177.014 177.584 0.067 0.000 1.144 28 A CA -0.071 52.017 52.037 0.085 0.000 0.806 28 A CB 0.222 19.258 19.000 0.061 0.000 1.080 28 A HN 1.207 nan 8.150 nan 0.000 0.509 29 V N 4.186 124.146 119.914 0.076 0.000 2.612 29 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 29 V C -0.187 175.941 176.094 0.056 0.000 1.059 29 V CA -0.952 61.382 62.300 0.056 0.000 0.886 29 V CB 1.510 33.376 31.823 0.072 0.000 1.007 29 V HN 0.999 nan 8.190 nan 0.000 0.426 30 N N 3.815 122.535 118.700 0.033 0.000 2.716 30 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 30 N C 1.185 176.719 175.510 0.040 0.000 1.033 30 N CA 1.565 54.635 53.050 0.033 0.000 0.727 30 N CB -0.823 37.687 38.487 0.038 0.000 0.950 30 N HN 1.643 nan 8.380 nan 0.000 0.541 31 G N -2.758 106.064 108.800 0.038 0.000 2.159 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 31 G C 0.058 174.984 174.900 0.043 0.000 0.977 31 G CA 0.755 45.877 45.100 0.036 0.000 0.652 31 G HN 1.321 nan 8.290 nan 0.000 0.531 32 V N -3.704 116.246 119.914 0.060 0.000 2.876 32 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 32 V C -0.414 175.738 176.094 0.097 0.000 1.085 32 V CA -1.401 60.941 62.300 0.071 0.000 0.945 32 V CB 2.101 33.968 31.823 0.074 0.000 1.017 32 V HN 0.100 nan 8.190 nan 0.000 0.428 33 Q N 3.487 123.347 119.800 0.101 0.000 2.441 33 Q HA 0.518 4.858 4.340 -0.000 0.000 0.234 33 Q C -0.722 175.387 176.000 0.181 0.000 1.078 33 Q CA 0.052 55.933 55.803 0.131 0.000 0.907 33 Q CB 1.226 30.029 28.738 0.107 0.000 1.269 33 Q HN 0.760 nan 8.270 nan 0.000 0.502 34 L N 2.339 123.703 121.223 0.236 0.000 2.305 34 L HA 0.266 4.606 4.340 -0.000 0.000 0.281 34 L C 0.791 177.909 176.870 0.413 0.000 1.085 34 L CA -0.386 54.645 54.840 0.318 0.000 0.813 34 L CB 0.616 42.904 42.059 0.381 0.000 1.157 34 L HN 0.487 nan 8.230 nan 0.000 0.436 35 H N 3.468 122.706 119.070 0.279 0.000 2.511 35 H HA 0.399 4.955 4.556 -0.000 0.000 0.346 35 H C -1.350 174.204 175.328 0.377 0.000 1.128 35 H CA -0.348 55.847 56.048 0.244 0.000 1.342 35 H CB 1.442 31.326 29.762 0.204 0.000 1.470 35 H HN 0.575 nan 8.280 nan 0.000 0.546 36 Y N 0.540 120.681 120.300 -0.265 0.000 2.656 36 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 36 Y C -1.847 173.932 175.900 -0.202 0.000 1.179 36 Y CA -1.109 56.949 58.100 -0.070 0.000 1.050 36 Y CB 1.155 39.686 38.460 0.118 0.000 1.308 36 Y HN 0.486 nan 8.280 nan 0.000 0.456 37 Q N 1.863 121.707 119.800 0.073 0.000 2.365 37 Q HA 0.508 4.848 4.340 -0.000 0.000 0.269 37 Q C -1.564 174.558 176.000 0.204 0.000 1.061 37 Q CA -1.079 54.734 55.803 0.016 0.000 0.816 37 Q CB 3.004 31.779 28.738 0.063 0.000 1.325 37 Q HN 0.702 nan 8.270 nan 0.000 0.446 38 Q N 0.992 120.891 119.800 0.165 0.000 2.359 38 Q HA 0.663 5.003 4.340 -0.000 0.000 0.274 38 Q C -1.654 174.429 176.000 0.139 0.000 1.074 38 Q CA -0.346 55.584 55.803 0.211 0.000 0.810 38 Q CB 2.662 31.600 28.738 0.333 0.000 1.342 38 Q HN 0.628 nan 8.270 nan 0.000 0.427 39 T N 0.841 115.471 114.554 0.127 0.000 2.821 39 T HA 0.776 5.126 4.350 -0.000 0.000 0.306 39 T C -0.979 173.785 174.700 0.107 0.000 1.313 39 T CA 0.627 62.789 62.100 0.103 0.000 1.012 39 T CB 1.386 70.305 68.868 0.086 0.000 1.298 39 T HN 1.238 nan 8.240 nan 0.000 0.502 40 G N 2.007 110.864 108.800 0.096 0.000 2.730 40 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 40 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 40 G C -0.444 174.515 174.900 0.098 0.000 1.343 40 G CA 0.270 45.428 45.100 0.097 0.000 0.826 40 G HN 0.758 nan 8.290 nan 0.000 0.582 41 E N -0.319 119.928 120.200 0.078 0.000 2.641 41 E HA 0.363 4.713 4.350 -0.000 0.000 0.224 41 E C 1.481 178.116 176.600 0.058 0.000 0.951 41 E CA 0.445 56.887 56.400 0.070 0.000 1.102 41 E CB 0.673 30.400 29.700 0.045 0.000 1.091 41 E HN 1.030 nan 8.360 nan 0.000 0.507 42 G N 1.425 110.256 108.800 0.051 0.000 2.614 42 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.239 42 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.239 42 G C 0.583 175.512 174.900 0.049 0.000 1.240 42 G CA 0.061 45.165 45.100 0.007 0.000 0.842 42 G HN 0.212 nan 8.290 nan 0.000 0.584 43 D N -1.319 119.088 120.400 0.011 0.000 2.349 43 D HA -0.085 4.555 4.640 -0.000 0.000 0.215 43 D C 0.480 176.819 176.300 0.065 0.000 1.016 43 D CA 0.213 54.233 54.000 0.033 0.000 0.870 43 D CB -0.127 40.663 40.800 -0.017 0.000 0.917 43 D HN 0.577 nan 8.370 nan 0.000 0.524 44 H N 0.348 119.394 119.070 -0.039 0.000 2.641 44 H HA 0.519 5.075 4.556 -0.000 0.000 0.295 44 H C -0.620 174.757 175.328 0.080 0.000 1.070 44 H CA -0.765 55.288 56.048 0.009 0.000 1.257 44 H CB 0.850 30.641 29.762 0.049 0.000 1.393 44 H HN 0.077 nan 8.280 nan 0.000 0.464 45 A N 4.953 127.889 122.820 0.194 0.000 2.366 45 A HA 0.435 4.755 4.320 -0.000 0.000 0.272 45 A C -0.608 176.910 177.584 -0.110 0.000 1.135 45 A CA -0.441 51.511 52.037 -0.142 0.000 0.804 45 A CB 0.495 19.149 19.000 -0.575 0.000 1.064 45 A HN 0.500 nan 8.150 nan 0.000 0.499 46 V N 3.640 123.423 119.914 -0.217 0.000 2.588 46 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 46 V C -0.648 175.313 176.094 -0.221 0.000 1.042 46 V CA -0.572 61.600 62.300 -0.213 0.000 0.877 46 V CB 1.497 33.130 31.823 -0.316 0.000 0.996 46 V HN 0.855 nan 8.190 nan 0.000 0.425 47 L N 6.027 127.147 121.223 -0.172 0.000 2.307 47 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 47 L C -0.770 176.030 176.870 -0.116 0.000 1.023 47 L CA -0.003 54.752 54.840 -0.141 0.000 0.810 47 L CB 1.300 43.269 42.059 -0.151 0.000 1.231 47 L HN 0.561 nan 8.230 nan 0.000 0.423 48 L N 6.352 127.476 121.223 -0.165 0.000 2.265 48 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 48 L C -1.000 175.833 176.870 -0.061 0.000 1.033 48 L CA -0.643 53.926 54.840 -0.452 0.000 0.814 48 L CB 1.160 42.519 42.059 -1.166 0.000 1.203 48 L HN 0.502 nan 8.230 nan 0.000 0.423 49 L N 6.522 127.862 121.223 0.195 0.000 2.280 49 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 49 L C -2.026 175.244 176.870 0.667 0.000 1.023 49 L CA -1.391 53.803 54.840 0.589 0.000 0.819 49 L CB 0.994 43.360 42.059 0.513 0.000 1.212 49 L HN 0.345 nan 8.230 nan 0.000 0.420 50 P HA 0.206 nan 4.420 nan 0.000 0.276 50 P C -0.020 177.395 177.300 0.191 0.000 1.252 50 P CA -0.303 63.071 63.100 0.456 0.000 0.802 50 P CB 1.235 33.138 31.700 0.338 0.000 1.035 51 G N 0.888 109.639 108.800 -0.082 0.000 2.509 51 G HA2 0.307 4.267 3.960 -0.000 0.000 0.269 51 G HA3 0.307 4.267 3.960 -0.000 0.000 0.269 51 G C 0.171 174.952 174.900 -0.198 0.000 1.416 51 G CA -0.767 44.182 45.100 -0.252 0.000 1.052 51 G HN 0.571 nan 8.290 nan 0.000 0.542 52 M N 0.547 119.974 119.600 -0.288 0.000 2.290 52 M HA 0.028 4.508 4.480 -0.000 0.000 0.356 52 M C 0.680 176.581 176.300 -0.665 0.000 1.448 52 M CA 0.832 55.863 55.300 -0.449 0.000 0.993 52 M CB -0.707 31.347 32.600 -0.910 0.000 1.934 52 M HN 0.636 nan 8.290 nan 0.000 0.461 53 L N 3.540 123.956 121.223 -1.345 0.000 4.625 53 L HA -0.262 4.078 4.340 -0.000 0.000 0.428 53 L C 0.880 177.452 176.870 -0.497 0.000 1.129 53 L CA 0.692 54.870 54.840 -1.103 0.000 0.978 53 L CB -2.037 39.770 42.059 -0.419 0.000 2.043 53 L HN 0.944 nan 8.230 nan 0.000 0.847 54 G N -0.583 107.940 108.800 -0.462 0.000 2.588 54 G HA2 0.626 4.586 3.960 -0.000 0.000 0.281 54 G HA3 0.626 4.586 3.960 -0.000 0.000 0.281 54 G C 0.036 174.942 174.900 0.011 0.000 1.236 54 G CA 0.564 45.591 45.100 -0.122 0.000 0.969 54 G HN 0.466 nan 8.290 nan 0.000 0.504 55 S N -2.699 113.055 115.700 0.090 0.000 2.611 55 S HA 0.540 5.010 4.470 -0.000 0.000 0.268 55 S C 0.999 175.758 174.600 0.265 0.000 1.156 55 S CA 0.197 58.491 58.200 0.156 0.000 0.817 55 S CB 1.092 64.347 63.200 0.092 0.000 1.122 55 S HN 1.285 nan 8.310 nan 0.000 0.466 56 G N 0.495 109.498 108.800 0.338 0.000 2.422 56 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 56 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 56 G C 0.841 175.926 174.900 0.308 0.000 1.146 56 G CA 1.151 46.501 45.100 0.417 0.000 0.769 56 G HN 0.779 nan 8.290 nan 0.000 0.547 57 E N 0.067 120.414 120.200 0.244 0.000 2.106 57 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 57 E C 2.839 179.502 176.600 0.105 0.000 0.984 57 E CA 1.727 58.232 56.400 0.176 0.000 0.806 57 E CB -0.243 29.582 29.700 0.209 0.000 0.750 57 E HN 0.590 nan 8.360 nan 0.000 0.458 58 T N -2.483 112.117 114.554 0.076 0.000 3.037 58 T HA 0.052 4.402 4.350 -0.000 0.000 0.252 58 T C 0.889 175.608 174.700 0.032 0.000 1.073 58 T CA 0.530 62.647 62.100 0.029 0.000 1.091 58 T CB 0.116 68.977 68.868 -0.011 0.000 0.935 58 T HN -0.125 nan 8.240 nan 0.000 0.488 59 D N -0.040 120.376 120.400 0.027 0.000 2.388 59 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 59 D C 0.202 176.237 176.300 -0.442 0.000 1.035 59 D CA 0.215 54.126 54.000 -0.150 0.000 0.875 59 D CB 0.150 40.823 40.800 -0.212 0.000 0.984 59 D HN 0.498 nan 8.370 nan 0.000 0.508 60 F N -0.459 119.614 119.950 0.205 0.000 2.814 60 F HA 0.342 4.869 4.527 -0.000 0.000 0.326 60 F C 1.957 177.825 175.800 0.115 0.000 1.159 60 F CA -0.665 57.446 58.000 0.185 0.000 1.234 60 F CB 0.876 40.001 39.000 0.209 0.000 1.016 60 F HN -0.108 nan 8.300 nan 0.000 0.510 61 G N 1.965 110.870 108.800 0.176 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 -0.641 174.323 174.900 0.107 0.000 1.177 61 G CA 1.139 46.310 45.100 0.117 0.000 0.773 61 G HN 0.214 nan 8.290 nan 0.000 0.573 62 P HA -0.072 nan 4.420 nan 0.000 0.216 62 P C 1.782 179.151 177.300 0.115 0.000 1.150 62 P CA 1.279 64.418 63.100 0.065 0.000 0.837 62 P CB 0.036 31.742 31.700 0.009 0.000 0.786 63 Q N -0.872 119.044 119.800 0.193 0.000 2.083 63 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 63 Q C 2.124 178.200 176.000 0.127 0.000 0.969 63 Q CA 1.170 57.085 55.803 0.187 0.000 0.838 63 Q CB -1.184 27.724 28.738 0.283 0.000 0.900 63 Q HN 0.232 nan 8.270 nan 0.000 0.436 64 L N 0.331 121.644 121.223 0.149 0.000 2.275 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 64 L C 2.296 179.220 176.870 0.091 0.000 1.119 64 L CA 1.075 55.984 54.840 0.114 0.000 0.790 64 L CB -0.224 41.916 42.059 0.135 0.000 0.919 64 L HN 0.187 nan 8.230 nan 0.000 0.443 65 K N 0.359 120.811 120.400 0.087 0.000 2.078 65 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 65 K C 1.449 178.085 176.600 0.061 0.000 1.043 65 K CA 1.276 57.602 56.287 0.066 0.000 0.960 65 K CB 0.154 32.686 32.500 0.054 0.000 0.761 65 K HN 0.326 nan 8.250 nan 0.000 0.448 66 N N 0.049 118.788 118.700 0.065 0.000 2.356 66 N HA 0.135 4.875 4.740 -0.000 0.000 0.178 66 N C -0.299 175.251 175.510 0.067 0.000 1.075 66 N CA -0.338 52.748 53.050 0.059 0.000 0.889 66 N CB 0.477 38.995 38.487 0.051 0.000 0.999 66 N HN 0.012 nan 8.380 nan 0.000 0.464 67 L N 1.895 123.158 121.223 0.067 0.000 2.525 67 L HA -0.027 4.313 4.340 -0.000 0.000 0.278 67 L C 0.770 177.730 176.870 0.150 0.000 1.218 67 L CA -0.146 54.736 54.840 0.070 0.000 0.878 67 L CB 0.112 42.160 42.059 -0.019 0.000 1.127 67 L HN 0.307 nan 8.230 nan 0.000 0.492 68 N N 3.363 122.203 118.700 0.233 0.000 2.386 68 N HA -0.095 4.645 4.740 -0.000 0.000 0.273 68 N C 0.662 176.285 175.510 0.188 0.000 1.331 68 N CA 0.498 53.662 53.050 0.190 0.000 0.891 68 N CB 0.611 39.184 38.487 0.144 0.000 1.139 68 N HN 0.533 nan 8.380 nan 0.000 0.487 69 K N 2.967 123.430 120.400 0.105 0.000 2.439 69 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 69 K C 1.243 177.865 176.600 0.037 0.000 1.041 69 K CA 0.767 57.105 56.287 0.086 0.000 0.970 69 K CB 0.436 32.976 32.500 0.067 0.000 0.773 69 K HN 0.504 nan 8.250 nan 0.000 0.479 70 K N 0.417 120.813 120.400 -0.006 0.000 2.166 70 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 70 K C 1.861 178.385 176.600 -0.126 0.000 1.052 70 K CA 0.541 56.800 56.287 -0.047 0.000 0.969 70 K CB 0.218 32.689 32.500 -0.048 0.000 0.761 70 K HN 0.040 nan 8.250 nan 0.000 0.459 71 L N -0.196 120.876 121.223 -0.252 0.000 2.162 71 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 71 L C 0.360 176.817 176.870 -0.689 0.000 1.086 71 L CA 0.632 55.120 54.840 -0.587 0.000 0.778 71 L CB 0.110 41.566 42.059 -1.005 0.000 0.928 71 L HN -0.018 nan 8.230 nan 0.000 0.446 72 F N -1.807 118.129 119.950 -0.024 0.000 2.598 72 F HA 0.421 4.948 4.527 -0.000 0.000 0.327 72 F C 0.070 175.860 175.800 -0.016 0.000 1.057 72 F CA -0.882 57.091 58.000 -0.044 0.000 0.957 72 F CB 1.505 40.427 39.000 -0.131 0.000 1.278 72 F HN -0.479 nan 8.300 nan 0.000 0.484 73 T N 1.868 116.537 114.554 0.191 0.000 2.833 73 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 73 T C -0.865 173.844 174.700 0.015 0.000 1.015 73 T CA -0.501 61.669 62.100 0.117 0.000 0.963 73 T CB 1.025 69.989 68.868 0.159 0.000 0.955 73 T HN 0.302 nan 8.240 nan 0.000 0.449 74 V N 4.366 124.299 119.914 0.033 0.000 2.427 74 V HA 0.603 4.723 4.120 -0.000 0.000 0.286 74 V C -0.116 175.981 176.094 0.006 0.000 1.034 74 V CA -0.679 61.603 62.300 -0.030 0.000 0.893 74 V CB 1.737 33.550 31.823 -0.016 0.000 0.982 74 V HN 0.627 nan 8.190 nan 0.000 0.452 75 V N 3.468 123.359 119.914 -0.039 0.000 2.588 75 V HA 0.807 4.927 4.120 -0.000 0.000 0.304 75 V C 0.067 176.207 176.094 0.075 0.000 1.042 75 V CA -0.551 61.786 62.300 0.061 0.000 0.877 75 V CB 1.885 33.712 31.823 0.006 0.000 0.996 75 V HN 0.997 nan 8.190 nan 0.000 0.425 76 A N 5.932 128.863 122.820 0.184 0.000 2.291 76 A HA 0.789 5.109 4.320 -0.000 0.000 0.311 76 A C -0.770 177.064 177.584 0.417 0.000 1.224 76 A CA -0.585 51.592 52.037 0.233 0.000 0.821 76 A CB 0.785 19.922 19.000 0.229 0.000 1.172 76 A HN 0.962 nan 8.150 nan 0.000 0.494 77 W N 1.652 123.071 121.300 0.197 0.000 2.497 77 W HA 0.740 5.400 4.660 -0.000 0.000 0.359 77 W C -1.745 174.954 176.519 0.301 0.000 1.131 77 W CA -1.232 56.264 57.345 0.252 0.000 1.280 77 W CB 0.461 30.036 29.460 0.192 0.000 1.319 77 W HN 0.469 nan 8.180 nan 0.000 0.626 78 D N 2.893 123.308 120.400 0.025 0.000 2.414 78 D HA 0.364 5.004 4.640 -0.000 0.000 0.232 78 D C -2.376 173.615 176.300 -0.516 0.000 1.070 78 D CA -1.595 52.306 54.000 -0.164 0.000 0.839 78 D CB 1.553 42.451 40.800 0.163 0.000 1.079 78 D HN -0.153 nan 8.370 nan 0.000 0.521 79 P HA 0.024 nan 4.420 nan 0.000 0.268 79 P C -0.053 177.021 177.300 -0.377 0.000 1.208 79 P CA -0.295 62.236 63.100 -0.949 0.000 0.777 79 P CB 0.474 31.776 31.700 -0.663 0.000 0.875 80 R N 1.855 122.226 120.500 -0.215 0.000 2.538 80 R HA 0.263 4.603 4.340 -0.000 0.000 0.282 80 R C 0.952 177.100 176.300 -0.252 0.000 1.009 80 R CA 0.456 56.480 56.100 -0.127 0.000 1.063 80 R CB -1.169 29.098 30.300 -0.055 0.000 0.945 80 R HN 0.772 nan 8.270 nan 0.000 0.414 81 G N 1.492 110.230 108.800 -0.103 0.000 2.225 81 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 81 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 81 G C -0.247 174.771 174.900 0.197 0.000 0.988 81 G CA 0.236 45.317 45.100 -0.032 0.000 0.625 81 G HN 0.695 nan 8.290 nan 0.000 0.527 82 Y N -0.110 120.215 120.300 0.041 0.000 2.567 82 Y HA 0.434 4.984 4.550 -0.000 0.000 0.333 82 Y C 1.626 177.613 175.900 0.145 0.000 1.106 82 Y CA -0.813 57.365 58.100 0.130 0.000 1.157 82 Y CB 1.522 39.993 38.460 0.018 0.000 1.277 82 Y HN 0.714 nan 8.280 nan 0.000 0.490 83 G N 0.988 110.004 108.800 0.360 0.000 2.672 83 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.324 83 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.324 83 G C 0.031 174.750 174.900 -0.302 0.000 1.286 83 G CA 1.056 46.093 45.100 -0.104 0.000 1.004 83 G HN 0.893 nan 8.290 nan 0.000 0.548 84 H N 0.330 119.420 119.070 0.033 0.000 2.520 84 H HA 0.505 5.061 4.556 -0.000 0.000 0.284 84 H C 1.351 176.667 175.328 -0.020 0.000 1.037 84 H CA 0.578 56.556 56.048 -0.116 0.000 1.168 84 H CB 0.553 29.993 29.762 -0.537 0.000 1.497 84 H HN 0.237 nan 8.280 nan 0.000 0.547 85 S N 1.787 117.572 115.700 0.141 0.000 3.324 85 S HA 0.249 4.719 4.470 -0.000 0.000 0.229 85 S C 0.223 174.862 174.600 0.064 0.000 1.417 85 S CA -0.289 57.990 58.200 0.132 0.000 1.211 85 S CB -0.382 62.895 63.200 0.128 0.000 1.157 85 S HN 0.345 nan 8.310 nan 0.000 0.491 86 R N 2.254 122.773 120.500 0.031 0.000 2.575 86 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 86 R C -2.660 173.627 176.300 -0.023 0.000 0.983 86 R CA -1.677 54.411 56.100 -0.020 0.000 0.887 86 R CB 1.340 31.588 30.300 -0.085 0.000 1.184 86 R HN 0.203 nan 8.270 nan 0.000 0.445 87 P HA 0.182 nan 4.420 nan 0.000 0.273 87 P C -2.521 174.779 177.300 -0.000 0.000 1.250 87 P CA -1.014 62.072 63.100 -0.023 0.000 0.793 87 P CB 0.208 31.897 31.700 -0.018 0.000 1.011 88 P HA 0.208 nan 4.420 nan 0.000 0.282 88 P C -0.561 176.726 177.300 -0.021 0.000 1.287 88 P CA -0.190 62.899 63.100 -0.018 0.000 0.792 88 P CB 0.609 32.297 31.700 -0.021 0.000 1.163 89 D N -0.431 119.967 120.400 -0.003 0.000 2.312 89 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 89 D C 0.335 176.647 176.300 0.020 0.000 1.086 89 D CA -0.107 53.941 54.000 0.080 0.000 0.948 89 D CB 0.456 41.342 40.800 0.144 0.000 1.162 89 D HN 0.152 nan 8.370 nan 0.000 0.446 90 R N 1.453 121.983 120.500 0.049 0.000 2.438 90 R HA 0.278 4.618 4.340 -0.000 0.000 0.287 90 R C -0.798 175.289 176.300 -0.355 0.000 1.077 90 R CA -0.069 55.874 56.100 -0.262 0.000 1.034 90 R CB 0.260 30.378 30.300 -0.304 0.000 0.993 90 R HN 0.453 nan 8.270 nan 0.000 0.459 91 D N 2.482 122.550 120.400 -0.554 0.000 2.581 91 D HA 0.207 4.847 4.640 -0.000 0.000 0.232 91 D C -1.170 174.690 176.300 -0.733 0.000 1.143 91 D CA -0.594 53.155 54.000 -0.420 0.000 0.881 91 D CB 0.704 41.393 40.800 -0.186 0.000 1.500 91 D HN 0.387 nan 8.370 nan 0.000 0.458 92 F N 0.819 120.601 119.950 -0.279 0.000 2.449 92 F HA 0.324 4.851 4.527 -0.000 0.000 0.344 92 F C -1.926 173.790 175.800 -0.141 0.000 1.180 92 F CA -1.405 56.349 58.000 -0.411 0.000 1.209 92 F CB 1.182 39.736 39.000 -0.743 0.000 1.440 92 F HN -0.046 nan 8.300 nan 0.000 0.526 93 P HA 0.153 nan 4.420 nan 0.000 0.274 93 P C 0.680 178.097 177.300 0.195 0.000 1.256 93 P CA -0.087 63.078 63.100 0.108 0.000 0.795 93 P CB 1.200 32.947 31.700 0.079 0.000 1.038 94 A N 1.599 124.476 122.820 0.096 0.000 1.986 94 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 94 A C 1.270 178.964 177.584 0.184 0.000 1.171 94 A CA 2.207 54.286 52.037 0.070 0.000 0.640 94 A CB -1.237 17.787 19.000 0.041 0.000 0.811 94 A HN 0.705 nan 8.150 nan 0.000 0.451 95 D N -0.902 119.607 120.400 0.183 0.000 2.491 95 D HA 0.083 4.723 4.640 -0.000 0.000 0.228 95 D C 0.938 177.347 176.300 0.181 0.000 1.183 95 D CA -0.144 53.965 54.000 0.182 0.000 0.827 95 D CB -1.077 39.810 40.800 0.145 0.000 0.989 95 D HN 0.534 nan 8.370 nan 0.000 0.494 96 F N -0.508 119.511 119.950 0.114 0.000 2.202 96 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 96 F C 1.352 177.179 175.800 0.045 0.000 1.082 96 F CA 0.518 58.526 58.000 0.014 0.000 1.313 96 F CB -0.835 38.119 39.000 -0.076 0.000 1.024 96 F HN -0.093 nan 8.300 nan 0.000 0.495 97 F N 1.210 120.947 119.950 -0.356 0.000 2.206 97 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 97 F C 2.391 178.216 175.800 0.042 0.000 1.090 97 F CA 1.475 59.375 58.000 -0.165 0.000 1.323 97 F CB -0.450 38.370 39.000 -0.301 0.000 1.028 97 F HN 0.000 nan 8.300 nan 0.000 0.492 98 E N -0.109 120.227 120.200 0.227 0.000 2.106 98 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 98 E C 2.159 178.882 176.600 0.206 0.000 0.984 98 E CA 0.676 57.197 56.400 0.201 0.000 0.806 98 E CB -0.157 29.642 29.700 0.165 0.000 0.750 98 E HN 0.279 nan 8.360 nan 0.000 0.458 99 R N 0.944 121.560 120.500 0.193 0.000 2.075 99 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 99 R C 1.387 177.817 176.300 0.217 0.000 1.126 99 R CA 1.707 57.913 56.100 0.176 0.000 0.963 99 R CB 0.045 30.434 30.300 0.149 0.000 0.858 99 R HN 0.063 nan 8.270 nan 0.000 0.435 100 D N 0.277 120.848 120.400 0.285 0.000 2.117 100 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 100 D C 1.715 178.222 176.300 0.345 0.000 0.987 100 D CA 1.482 55.743 54.000 0.435 0.000 0.829 100 D CB -0.234 40.874 40.800 0.513 0.000 0.961 100 D HN 0.380 nan 8.370 nan 0.000 0.460 101 A N 0.791 123.777 122.820 0.278 0.000 1.902 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 101 A C 2.083 179.735 177.584 0.112 0.000 1.181 101 A CA 1.800 53.961 52.037 0.207 0.000 0.623 101 A CB -0.456 18.699 19.000 0.258 0.000 0.818 101 A HN 0.180 nan 8.150 nan 0.000 0.443 102 K N -0.633 119.849 120.400 0.137 0.000 2.057 102 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 102 K C 1.340 177.873 176.600 -0.112 0.000 1.050 102 K CA 1.559 57.847 56.287 0.002 0.000 0.935 102 K CB -0.196 32.364 32.500 0.101 0.000 0.715 102 K HN 0.336 nan 8.250 nan 0.000 0.439 103 D N 0.570 120.964 120.400 -0.010 0.000 2.117 103 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 103 D C 1.773 177.906 176.300 -0.278 0.000 0.987 103 D CA 1.373 55.366 54.000 -0.012 0.000 0.829 103 D CB -0.244 40.708 40.800 0.253 0.000 0.961 103 D HN 0.360 nan 8.370 nan 0.000 0.460 104 A N 0.505 122.966 122.820 -0.598 0.000 1.877 104 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 104 A C 2.543 179.817 177.584 -0.517 0.000 1.186 104 A CA 1.418 52.839 52.037 -1.027 0.000 0.620 104 A CB -0.803 17.602 19.000 -0.992 0.000 0.822 104 A HN 0.155 nan 8.150 nan 0.000 0.443 105 V N 0.553 120.241 119.914 -0.377 0.000 2.358 105 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 105 V C 2.089 177.956 176.094 -0.378 0.000 1.047 105 V CA 2.209 64.300 62.300 -0.348 0.000 1.035 105 V CB -0.777 30.694 31.823 -0.586 0.000 0.658 105 V HN 0.490 nan 8.190 nan 0.000 0.452 106 D N -0.133 120.058 120.400 -0.347 0.000 2.178 106 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 106 D C 2.021 178.221 176.300 -0.167 0.000 0.974 106 D CA 1.077 54.926 54.000 -0.252 0.000 0.841 106 D CB -0.149 40.545 40.800 -0.176 0.000 0.953 106 D HN 0.417 nan 8.370 nan 0.000 0.478 107 L N -0.042 121.083 121.223 -0.162 0.000 2.017 107 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 107 L C 2.106 178.923 176.870 -0.087 0.000 1.073 107 L CA 1.090 55.864 54.840 -0.111 0.000 0.745 107 L CB -0.087 41.908 42.059 -0.108 0.000 0.894 107 L HN -0.085 nan 8.230 nan 0.000 0.432 108 M N -0.222 119.347 119.600 -0.051 0.000 2.175 108 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 108 M C 2.178 178.612 176.300 0.223 0.000 1.063 108 M CA 1.626 57.028 55.300 0.170 0.000 1.119 108 M CB -0.925 31.809 32.600 0.222 0.000 1.377 108 M HN 0.257 nan 8.290 nan 0.000 0.415 109 K N 0.057 120.471 120.400 0.024 0.000 2.097 109 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 109 K C 2.051 178.620 176.600 -0.051 0.000 1.050 109 K CA 1.309 57.571 56.287 -0.043 0.000 0.938 109 K CB -0.194 32.157 32.500 -0.248 0.000 0.718 109 K HN 0.277 nan 8.250 nan 0.000 0.442 110 A N 1.156 123.936 122.820 -0.067 0.000 2.015 110 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 110 A C 1.812 179.343 177.584 -0.088 0.000 1.163 110 A CA 1.055 53.052 52.037 -0.066 0.000 0.646 110 A CB -0.390 18.580 19.000 -0.051 0.000 0.806 110 A HN 0.176 nan 8.150 nan 0.000 0.448 111 L N -1.337 119.823 121.223 -0.105 0.000 2.612 111 L HA 0.046 4.386 4.340 -0.000 0.000 0.230 111 L C 0.282 176.877 176.870 -0.458 0.000 1.140 111 L CA -0.001 54.708 54.840 -0.218 0.000 0.896 111 L CB 0.011 41.995 42.059 -0.125 0.000 1.065 111 L HN 0.224 nan 8.230 nan 0.000 0.447 112 K N -1.268 118.966 120.400 -0.277 0.000 3.339 112 K HA -0.178 4.142 4.320 -0.000 0.000 0.299 112 K C -0.396 176.030 176.600 -0.289 0.000 1.270 112 K CA 0.780 56.908 56.287 -0.266 0.000 0.875 112 K CB -2.498 29.839 32.500 -0.272 0.000 1.298 112 K HN 0.172 nan 8.250 nan 0.000 0.485 113 F N 1.371 121.356 119.950 0.059 0.000 2.396 113 F HA 0.161 4.688 4.527 -0.000 0.000 0.343 113 F C 1.853 177.738 175.800 0.141 0.000 1.104 113 F CA -0.411 57.627 58.000 0.064 0.000 1.161 113 F CB 0.831 39.854 39.000 0.039 0.000 1.146 113 F HN -0.184 nan 8.300 nan 0.000 0.522 114 K N 1.460 121.997 120.400 0.228 0.000 2.305 114 K HA 0.054 4.374 4.320 -0.000 0.000 0.199 114 K C 0.184 176.817 176.600 0.054 0.000 1.047 114 K CA 0.619 57.018 56.287 0.186 0.000 0.976 114 K CB 0.351 32.903 32.500 0.087 0.000 0.765 114 K HN 0.471 nan 8.250 nan 0.000 0.474 115 K N 0.491 120.765 120.400 -0.209 0.000 2.578 115 K HA 0.240 4.560 4.320 -0.000 0.000 0.269 115 K C -1.802 174.515 176.600 -0.472 0.000 0.941 115 K CA -0.718 55.246 56.287 -0.539 0.000 0.847 115 K CB 2.032 34.384 32.500 -0.246 0.000 1.397 115 K HN -0.081 nan 8.250 nan 0.000 0.422 116 V N -1.360 118.228 119.914 -0.544 0.000 3.159 116 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 116 V C -1.012 175.048 176.094 -0.058 0.000 1.190 116 V CA -0.637 61.506 62.300 -0.263 0.000 1.037 116 V CB 1.930 33.575 31.823 -0.295 0.000 1.060 116 V HN 0.673 nan 8.190 nan 0.000 0.437 117 S N 1.673 117.415 115.700 0.069 0.000 2.638 117 S HA 0.869 5.339 4.470 -0.000 0.000 0.298 117 S C -0.689 173.937 174.600 0.044 0.000 1.111 117 S CA -0.686 57.604 58.200 0.149 0.000 1.027 117 S CB 1.277 64.667 63.200 0.317 0.000 1.064 117 S HN 0.722 nan 8.310 nan 0.000 0.525 118 L N 2.253 123.523 121.223 0.078 0.000 2.362 118 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 118 L C -1.449 175.500 176.870 0.132 0.000 0.998 118 L CA -0.785 54.098 54.840 0.072 0.000 0.820 118 L CB 1.333 43.445 42.059 0.087 0.000 1.270 118 L HN 0.340 nan 8.230 nan 0.000 0.415 119 L N 2.665 123.970 121.223 0.138 0.000 2.324 119 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 119 L C 0.241 177.279 176.870 0.281 0.000 1.012 119 L CA 0.108 55.148 54.840 0.332 0.000 0.859 119 L CB 1.591 43.840 42.059 0.317 0.000 1.224 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 2.028 110.946 108.800 0.197 0.000 2.478 120 G HA2 0.387 4.347 3.960 -0.000 0.000 0.317 120 G HA3 0.387 4.347 3.960 -0.000 0.000 0.317 120 G C -2.075 172.513 174.900 -0.520 0.000 1.259 120 G CA -0.401 44.689 45.100 -0.017 0.000 0.933 120 G HN 0.429 nan 8.290 nan 0.000 0.478 121 W N 3.594 124.416 121.300 -0.797 0.000 2.349 121 W HA 0.574 5.234 4.660 -0.000 0.000 0.309 121 W C 0.758 176.952 176.519 -0.542 0.000 1.083 121 W CA -0.258 56.342 57.345 -1.241 0.000 1.224 121 W CB 1.103 29.832 29.460 -1.218 0.000 1.256 121 W HN 0.892 nan 8.180 nan 0.000 0.461 122 S N 3.360 118.749 115.700 -0.518 0.000 4.139 122 S HA -0.390 4.080 4.470 -0.000 0.000 0.603 122 S C 1.280 175.801 174.600 -0.132 0.000 1.897 122 S CA 1.993 59.978 58.200 -0.359 0.000 4.241 122 S CB -1.175 61.626 63.200 -0.665 0.000 0.221 122 S HN 0.692 nan 8.310 nan 0.000 0.488 123 D N 0.990 121.382 120.400 -0.013 0.000 2.221 123 D HA 0.044 4.684 4.640 -0.000 0.000 0.204 123 D C 1.822 178.288 176.300 0.277 0.000 0.982 123 D CA 1.532 55.717 54.000 0.308 0.000 0.857 123 D CB -0.917 40.235 40.800 0.588 0.000 0.934 123 D HN 0.573 nan 8.370 nan 0.000 0.475 124 G N -0.238 108.653 108.800 0.152 0.000 2.448 124 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 124 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 124 G C 1.632 176.603 174.900 0.119 0.000 1.135 124 G CA 0.785 46.018 45.100 0.222 0.000 0.784 124 G HN 0.391 nan 8.290 nan 0.000 0.543 125 G N 0.989 109.780 108.800 -0.015 0.000 2.403 125 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 125 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 125 G C 1.718 176.605 174.900 -0.022 0.000 1.154 125 G CA 0.527 45.611 45.100 -0.027 0.000 0.784 125 G HN 0.420 nan 8.290 nan 0.000 0.538 126 I N 1.035 121.547 120.570 -0.097 0.000 2.179 126 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 126 I C 2.969 179.005 176.117 -0.135 0.000 1.088 126 I CA 1.479 62.626 61.300 -0.254 0.000 1.357 126 I CB -0.527 37.058 38.000 -0.691 0.000 1.051 126 I HN 0.085 nan 8.210 nan 0.000 0.409 127 T N 0.834 115.418 114.554 0.050 0.000 2.720 127 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 127 T C 2.044 176.834 174.700 0.150 0.000 1.037 127 T CA 1.478 63.703 62.100 0.208 0.000 1.144 127 T CB -0.334 68.774 68.868 0.400 0.000 0.864 127 T HN 0.488 nan 8.240 nan 0.000 0.444 128 A N 1.170 124.066 122.820 0.127 0.000 1.902 128 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 128 A C 2.316 179.951 177.584 0.085 0.000 1.181 128 A CA 1.146 53.250 52.037 0.112 0.000 0.623 128 A CB -0.870 18.198 19.000 0.114 0.000 0.818 128 A HN 0.461 nan 8.150 nan 0.000 0.443 129 L N -0.505 120.746 121.223 0.046 0.000 2.042 129 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 129 L C 2.507 179.379 176.870 0.004 0.000 1.076 129 L CA 1.478 56.331 54.840 0.021 0.000 0.749 129 L CB -0.508 41.544 42.059 -0.013 0.000 0.893 129 L HN 0.400 nan 8.230 nan 0.000 0.432 130 I N -0.457 120.112 120.570 -0.002 0.000 2.226 130 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 130 I C 2.789 178.933 176.117 0.046 0.000 1.100 130 I CA 1.144 62.440 61.300 -0.006 0.000 1.374 130 I CB -0.497 37.518 38.000 0.024 0.000 1.057 130 I HN 0.214 nan 8.210 nan 0.000 0.413 131 A N 0.829 123.731 122.820 0.137 0.000 1.902 131 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 131 A C 2.549 180.264 177.584 0.218 0.000 1.181 131 A CA 1.912 54.112 52.037 0.271 0.000 0.623 131 A CB -0.842 18.300 19.000 0.236 0.000 0.818 131 A HN 0.435 nan 8.150 nan 0.000 0.443 132 A N -0.317 122.580 122.820 0.129 0.000 1.933 132 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 132 A C 2.451 180.059 177.584 0.040 0.000 1.175 132 A CA 2.035 54.132 52.037 0.101 0.000 0.628 132 A CB -0.858 18.190 19.000 0.080 0.000 0.814 132 A HN 1.038 nan 8.150 nan 0.000 0.444 133 A N -0.488 122.325 122.820 -0.012 0.000 1.968 133 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 133 A C 2.069 179.570 177.584 -0.139 0.000 1.169 133 A CA 1.522 53.520 52.037 -0.065 0.000 0.638 133 A CB -0.236 18.709 19.000 -0.091 0.000 0.812 133 A HN 0.519 nan 8.150 nan 0.000 0.446 134 K N -1.917 118.327 120.400 -0.258 0.000 2.314 134 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 134 K C -0.583 175.521 176.600 -0.827 0.000 1.045 134 K CA 0.632 56.566 56.287 -0.588 0.000 0.988 134 K CB 0.154 32.159 32.500 -0.825 0.000 0.783 134 K HN 0.622 nan 8.250 nan 0.000 0.484 135 Y N 0.556 120.884 120.300 0.047 0.000 2.473 135 Y HA 0.192 4.742 4.550 -0.000 0.000 0.345 135 Y C -1.951 174.009 175.900 0.101 0.000 0.932 135 Y CA -2.028 56.112 58.100 0.067 0.000 1.124 135 Y CB 0.690 39.190 38.460 0.066 0.000 1.162 135 Y HN -0.016 nan 8.280 nan 0.000 0.629 136 P HA -0.202 nan 4.420 nan 0.000 0.219 136 P C 1.436 178.810 177.300 0.125 0.000 1.146 136 P CA 1.824 64.985 63.100 0.101 0.000 0.808 136 P CB 0.334 32.061 31.700 0.045 0.000 0.779 137 S N -2.522 113.268 115.700 0.149 0.000 2.522 137 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 137 S C 1.905 176.628 174.600 0.204 0.000 0.986 137 S CA 0.096 58.383 58.200 0.145 0.000 0.929 137 S CB -1.148 62.129 63.200 0.129 0.000 0.769 137 S HN 0.069 nan 8.310 nan 0.000 0.529 138 Y N 1.359 121.717 120.300 0.098 0.000 2.497 138 Y HA 0.476 5.026 4.550 -0.000 0.000 0.265 138 Y C 0.128 176.080 175.900 0.087 0.000 1.111 138 Y CA -0.824 57.327 58.100 0.085 0.000 1.288 138 Y CB 0.398 38.906 38.460 0.080 0.000 1.082 138 Y HN 0.159 nan 8.280 nan 0.000 0.536 139 I N 0.828 121.464 120.570 0.110 0.000 2.321 139 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 139 I C 0.952 177.106 176.117 0.060 0.000 0.998 139 I CA -0.306 61.026 61.300 0.053 0.000 1.227 139 I CB 0.942 39.010 38.000 0.112 0.000 1.368 139 I HN 0.213 nan 8.210 nan 0.000 0.466 140 H N 7.583 126.622 119.070 -0.052 0.000 2.287 140 H HA 0.238 4.794 4.556 -0.000 0.000 0.309 140 H C 0.107 175.438 175.328 0.005 0.000 1.059 140 H CA 1.627 57.644 56.048 -0.051 0.000 1.357 140 H CB 0.690 30.382 29.762 -0.117 0.000 1.409 140 H HN 0.522 nan 8.280 nan 0.000 0.515 141 K N -0.315 120.071 120.400 -0.024 0.000 2.466 141 K HA 0.373 4.693 4.320 -0.000 0.000 0.260 141 K C -1.503 175.194 176.600 0.162 0.000 1.011 141 K CA -1.095 55.187 56.287 -0.008 0.000 0.871 141 K CB 3.049 35.509 32.500 -0.067 0.000 1.404 141 K HN 0.229 nan 8.250 nan 0.000 0.450 142 M N 1.340 121.098 119.600 0.264 0.000 2.371 142 M HA 0.387 4.867 4.480 -0.000 0.000 0.287 142 M C -2.050 174.397 176.300 0.245 0.000 1.149 142 M CA -0.772 54.666 55.300 0.230 0.000 0.929 142 M CB 2.083 34.782 32.600 0.165 0.000 1.683 142 M HN 0.341 nan 8.290 nan 0.000 0.470 143 V N 6.254 126.303 119.914 0.226 0.000 2.443 143 V HA 0.608 4.728 4.120 -0.000 0.000 0.293 143 V C -0.569 175.786 176.094 0.434 0.000 1.021 143 V CA -0.536 61.891 62.300 0.211 0.000 0.848 143 V CB 1.547 33.465 31.823 0.159 0.000 0.998 143 V HN 0.825 nan 8.190 nan 0.000 0.424 144 I N 2.049 122.864 120.570 0.408 0.000 2.730 144 I HA 0.957 5.127 4.170 -0.000 0.000 0.298 144 I C -1.226 175.246 176.117 0.592 0.000 1.089 144 I CA -0.763 60.803 61.300 0.443 0.000 1.041 144 I CB 2.378 40.496 38.000 0.196 0.000 1.235 144 I HN 0.797 nan 8.210 nan 0.000 0.423 145 W N 2.908 124.318 121.300 0.183 0.000 3.256 145 W HA 0.728 5.388 4.660 -0.000 0.000 0.324 145 W C 0.251 176.903 176.519 0.222 0.000 1.196 145 W CA -0.696 56.760 57.345 0.186 0.000 1.206 145 W CB 0.882 30.429 29.460 0.146 0.000 1.385 145 W HN 1.056 nan 8.180 nan 0.000 0.522 146 G N 0.403 109.388 108.800 0.307 0.000 2.148 146 G HA2 0.097 4.057 3.960 -0.000 0.000 0.254 146 G HA3 0.097 4.057 3.960 -0.000 0.000 0.254 146 G C 0.095 175.086 174.900 0.151 0.000 0.981 146 G CA 0.186 45.428 45.100 0.238 0.000 0.670 146 G HN 1.489 nan 8.290 nan 0.000 0.528 147 A N 0.169 123.036 122.820 0.077 0.000 2.293 147 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 147 A C 0.280 177.806 177.584 -0.096 0.000 1.119 147 A CA 0.119 52.139 52.037 -0.028 0.000 0.823 147 A CB 0.546 19.526 19.000 -0.035 0.000 1.097 147 A HN 1.151 nan 8.150 nan 0.000 0.491 148 N N 0.361 118.910 118.700 -0.252 0.000 2.371 148 N HA 0.431 5.171 4.740 -0.000 0.000 0.291 148 N C -0.172 175.125 175.510 -0.356 0.000 1.053 148 N CA 0.005 52.738 53.050 -0.529 0.000 0.870 148 N CB 2.008 39.847 38.487 -1.079 0.000 1.503 148 N HN 0.489 nan 8.380 nan 0.000 0.485 149 A N 1.300 124.060 122.820 -0.099 0.000 2.238 149 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 149 A C -0.319 177.345 177.584 0.134 0.000 1.177 149 A CA 0.570 52.645 52.037 0.064 0.000 0.804 149 A CB -0.666 18.548 19.000 0.357 0.000 0.823 149 A HN 0.830 nan 8.150 nan 0.000 0.482 150 Y N -4.313 115.913 120.300 -0.124 0.000 2.750 150 Y HA 0.542 5.092 4.550 0.000 0.000 0.335 150 Y C -0.980 174.943 175.900 0.037 0.000 1.252 150 Y CA -1.533 56.525 58.100 -0.070 0.000 1.064 150 Y CB 0.920 39.352 38.460 -0.046 0.000 1.321 150 Y HN 0.298 nan 8.280 nan 0.000 0.451 151 V N -0.138 119.869 119.914 0.155 0.000 2.604 151 V HA 0.923 5.043 4.120 -0.000 0.000 0.305 151 V C -0.269 175.972 176.094 0.246 0.000 1.043 151 V CA 0.100 62.495 62.300 0.158 0.000 0.888 151 V CB 0.857 32.799 31.823 0.199 0.000 0.995 151 V HN 1.273 nan 8.190 nan 0.000 0.429 152 T N -0.480 114.213 114.554 0.232 0.000 2.905 152 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 152 T C 0.455 175.229 174.700 0.122 0.000 1.031 152 T CA -0.232 61.983 62.100 0.191 0.000 1.002 152 T CB 1.765 70.748 68.868 0.191 0.000 1.200 152 T HN 0.575 nan 8.240 nan 0.000 0.560 153 D N 0.014 120.454 120.400 0.066 0.000 2.144 153 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 153 D C 1.712 178.008 176.300 -0.006 0.000 0.984 153 D CA 1.289 55.298 54.000 0.014 0.000 0.834 153 D CB -0.073 40.728 40.800 0.002 0.000 0.955 153 D HN 0.831 nan 8.370 nan 0.000 0.465 154 E N 0.664 120.890 120.200 0.043 0.000 2.110 154 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 154 E C 1.225 177.841 176.600 0.028 0.000 0.988 154 E CA 0.952 57.383 56.400 0.052 0.000 0.804 154 E CB 0.240 30.021 29.700 0.136 0.000 0.745 154 E HN 0.139 nan 8.360 nan 0.000 0.458 155 D N -0.053 120.392 120.400 0.074 0.000 2.149 155 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 155 D C 2.084 178.238 176.300 -0.242 0.000 0.972 155 D CA 0.801 54.839 54.000 0.064 0.000 0.835 155 D CB -0.143 40.789 40.800 0.219 0.000 0.966 155 D HN 0.075 nan 8.370 nan 0.000 0.476 156 S N 0.731 116.194 115.700 -0.395 0.000 2.359 156 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 156 S C 2.094 176.212 174.600 -0.804 0.000 1.035 156 S CA 0.969 58.544 58.200 -1.041 0.000 1.018 156 S CB -0.175 62.788 63.200 -0.395 0.000 0.876 156 S HN 0.291 nan 8.310 nan 0.000 0.448 157 M N 0.415 119.797 119.600 -0.364 0.000 2.149 157 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 157 M C 1.917 178.094 176.300 -0.205 0.000 1.064 157 M CA 1.364 56.531 55.300 -0.223 0.000 1.102 157 M CB -0.670 31.861 32.600 -0.114 0.000 1.369 157 M HN 0.305 nan 8.290 nan 0.000 0.408 158 I N -0.531 119.917 120.570 -0.203 0.000 2.163 158 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 158 I C 2.552 178.654 176.117 -0.025 0.000 1.081 158 I CA 1.457 62.700 61.300 -0.094 0.000 1.353 158 I CB -0.713 37.268 38.000 -0.032 0.000 1.054 158 I HN 0.287 nan 8.210 nan 0.000 0.407 159 Y N 0.703 121.038 120.300 0.059 0.000 2.373 159 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 159 Y C 2.187 178.149 175.900 0.104 0.000 1.129 159 Y CA 0.501 58.682 58.100 0.134 0.000 1.226 159 Y CB -1.031 37.499 38.460 0.117 0.000 1.000 159 Y HN 0.052 nan 8.280 nan 0.000 0.549 160 E N 1.055 121.244 120.200 -0.019 0.000 2.106 160 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 160 E C 2.394 179.029 176.600 0.057 0.000 0.984 160 E CA 1.081 57.509 56.400 0.046 0.000 0.806 160 E CB -0.657 28.992 29.700 -0.086 0.000 0.750 160 E HN 0.664 nan 8.360 nan 0.000 0.458 161 G N 1.445 110.254 108.800 0.016 0.000 2.625 161 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 161 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 161 G C 1.546 176.492 174.900 0.076 0.000 1.132 161 G CA 0.583 45.699 45.100 0.028 0.000 0.782 161 G HN 0.402 nan 8.290 nan 0.000 0.538 162 I N -3.013 117.640 120.570 0.138 0.000 4.082 162 I HA 0.405 4.575 4.170 -0.000 0.000 0.337 162 I C 1.997 178.356 176.117 0.402 0.000 1.352 162 I CA -0.358 61.080 61.300 0.229 0.000 1.097 162 I CB 0.206 38.255 38.000 0.081 0.000 1.048 162 I HN 0.017 nan 8.210 nan 0.000 0.393 163 R N 2.012 122.658 120.500 0.243 0.000 2.091 163 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 163 R C 0.427 176.751 176.300 0.040 0.000 1.136 163 R CA 1.831 58.020 56.100 0.148 0.000 0.959 163 R CB -0.169 30.185 30.300 0.091 0.000 0.856 163 R HN 0.390 nan 8.270 nan 0.000 0.437 164 D N 0.924 121.365 120.400 0.068 0.000 2.393 164 D HA 0.002 4.642 4.640 -0.000 0.000 0.232 164 D C 1.357 177.637 176.300 -0.034 0.000 1.192 164 D CA -0.166 53.825 54.000 -0.014 0.000 0.882 164 D CB 1.760 42.580 40.800 0.033 0.000 1.038 164 D HN 0.113 nan 8.370 nan 0.000 0.499 165 V N 1.960 121.623 119.914 -0.418 0.000 2.982 165 V HA -0.165 3.955 4.120 -0.000 0.000 0.265 165 V C 1.779 177.792 176.094 -0.135 0.000 1.122 165 V CA 1.409 63.218 62.300 -0.817 0.000 1.143 165 V CB -0.640 30.323 31.823 -1.433 0.000 0.726 165 V HN 0.338 nan 8.190 nan 0.000 0.507 166 S N 0.619 116.334 115.700 0.025 0.000 2.382 166 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 166 S C 1.849 176.545 174.600 0.161 0.000 1.027 166 S CA 1.865 60.139 58.200 0.124 0.000 0.991 166 S CB -0.325 62.931 63.200 0.094 0.000 0.823 166 S HN 0.735 nan 8.310 nan 0.000 0.469 167 K N -0.545 119.971 120.400 0.194 0.000 2.459 167 K HA 0.025 4.345 4.320 -0.000 0.000 0.193 167 K C -0.174 176.596 176.600 0.282 0.000 1.030 167 K CA -0.120 56.285 56.287 0.197 0.000 1.026 167 K CB 0.083 32.674 32.500 0.151 0.000 0.809 167 K HN 0.267 nan 8.250 nan 0.000 0.504 168 W N 2.000 123.335 121.300 0.058 0.000 2.160 168 W HA -0.027 4.633 4.660 -0.000 0.000 0.352 168 W C 1.215 177.777 176.519 0.071 0.000 1.288 168 W CA -0.020 57.368 57.345 0.072 0.000 1.279 168 W CB 0.094 29.633 29.460 0.132 0.000 1.181 168 W HN -0.148 nan 8.180 nan 0.000 0.593 169 S N 1.043 116.884 115.700 0.235 0.000 2.560 169 S HA -0.067 4.403 4.470 -0.000 0.000 0.284 169 S C 1.259 175.972 174.600 0.188 0.000 1.327 169 S CA -0.184 58.102 58.200 0.144 0.000 1.055 169 S CB 0.778 64.014 63.200 0.061 0.000 0.868 169 S HN 0.469 nan 8.310 nan 0.000 0.506 170 E N 3.891 124.167 120.200 0.127 0.000 2.077 170 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 170 E C 2.136 178.792 176.600 0.094 0.000 0.989 170 E CA 2.092 58.558 56.400 0.110 0.000 0.800 170 E CB -0.176 29.566 29.700 0.070 0.000 0.746 170 E HN 0.806 nan 8.360 nan 0.000 0.452 171 R N -0.231 120.312 120.500 0.071 0.000 2.092 171 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 171 R C 2.296 178.635 176.300 0.065 0.000 1.119 171 R CA 1.801 57.930 56.100 0.048 0.000 0.970 171 R CB -1.208 29.105 30.300 0.023 0.000 0.864 171 R HN 0.298 nan 8.270 nan 0.000 0.440 172 T N -1.355 113.263 114.554 0.107 0.000 2.985 172 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 172 T C 2.026 176.870 174.700 0.241 0.000 1.076 172 T CA 0.793 62.983 62.100 0.150 0.000 1.135 172 T CB -0.066 68.877 68.868 0.125 0.000 0.890 172 T HN 0.356 nan 8.240 nan 0.000 0.480 173 R N 1.196 121.858 120.500 0.270 0.000 2.100 173 R HA 0.140 4.480 4.340 -0.000 0.000 0.220 173 R C 2.566 178.843 176.300 -0.038 0.000 1.091 173 R CA 0.893 57.109 56.100 0.194 0.000 0.986 173 R CB -0.223 30.272 30.300 0.326 0.000 0.888 173 R HN 0.403 nan 8.270 nan 0.000 0.444 174 K N 0.913 121.324 120.400 0.017 0.000 2.034 174 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 174 K C -0.858 175.694 176.600 -0.081 0.000 1.051 174 K CA 1.975 58.249 56.287 -0.021 0.000 0.931 174 K CB -0.755 31.746 32.500 0.002 0.000 0.715 174 K HN 0.248 nan 8.250 nan 0.000 0.446 175 P HA -0.161 nan 4.420 nan 0.000 0.217 175 P C 1.475 178.654 177.300 -0.202 0.000 1.150 175 P CA 1.415 64.448 63.100 -0.110 0.000 0.832 175 P CB -0.033 31.627 31.700 -0.067 0.000 0.787 176 L N -0.398 120.643 121.223 -0.304 0.000 2.131 176 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 176 L C 2.874 179.461 176.870 -0.471 0.000 1.087 176 L CA 1.137 55.707 54.840 -0.450 0.000 0.767 176 L CB -0.881 40.721 42.059 -0.761 0.000 0.917 176 L HN 0.003 nan 8.230 nan 0.000 0.441 177 E N 0.612 120.520 120.200 -0.486 0.000 2.106 177 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 177 E C 2.212 178.774 176.600 -0.064 0.000 0.984 177 E CA 1.080 57.372 56.400 -0.180 0.000 0.806 177 E CB 0.103 29.792 29.700 -0.019 0.000 0.750 177 E HN 0.450 nan 8.360 nan 0.000 0.458 178 A N 0.779 123.534 122.820 -0.108 0.000 1.897 178 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 178 A C 2.067 179.579 177.584 -0.120 0.000 1.181 178 A CA 0.982 52.970 52.037 -0.081 0.000 0.620 178 A CB -0.488 18.466 19.000 -0.077 0.000 0.821 178 A HN 0.352 nan 8.150 nan 0.000 0.443 179 L N -1.658 119.423 121.223 -0.236 0.000 2.027 179 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 179 L C 2.073 178.711 176.870 -0.387 0.000 1.074 179 L CA 1.964 56.563 54.840 -0.402 0.000 0.745 179 L CB -0.552 41.080 42.059 -0.712 0.000 0.898 179 L HN 0.491 nan 8.230 nan 0.000 0.433 180 Y N -0.510 119.756 120.300 -0.056 0.000 2.507 180 Y HA 0.521 5.071 4.550 0.000 0.000 0.263 180 Y C 1.296 177.237 175.900 0.068 0.000 1.093 180 Y CA 0.008 58.129 58.100 0.034 0.000 1.285 180 Y CB 0.012 38.592 38.460 0.200 0.000 1.115 180 Y HN 0.205 nan 8.280 nan 0.000 0.533 181 G N -0.192 108.726 108.800 0.196 0.000 2.719 181 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.686 181 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.686 181 G C -0.228 174.829 174.900 0.262 0.000 1.201 181 G CA -0.254 44.957 45.100 0.184 0.000 0.768 181 G HN 0.196 nan 8.290 nan 0.000 0.629 182 Y N 0.850 121.235 120.300 0.143 0.000 2.081 182 Y HA -0.202 4.348 4.550 -0.000 0.000 0.280 182 Y C 2.608 178.587 175.900 0.131 0.000 1.163 182 Y CA 2.886 61.086 58.100 0.167 0.000 1.135 182 Y CB -0.068 38.446 38.460 0.089 0.000 0.970 182 Y HN 0.667 nan 8.280 nan 0.000 0.498 183 D N -0.943 119.527 120.400 0.117 0.000 2.108 183 D HA -0.293 4.347 4.640 -0.000 0.000 0.190 183 D C 2.027 178.299 176.300 -0.046 0.000 0.995 183 D CA 2.142 56.147 54.000 0.008 0.000 0.834 183 D CB -1.072 39.791 40.800 0.105 0.000 0.967 183 D HN 0.467 nan 8.370 nan 0.000 0.446 184 Y N 0.610 120.882 120.300 -0.047 0.000 2.224 184 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 184 Y C 2.163 177.976 175.900 -0.145 0.000 1.146 184 Y CA 1.080 59.135 58.100 -0.076 0.000 1.182 184 Y CB -0.458 37.993 38.460 -0.014 0.000 0.983 184 Y HN -0.088 nan 8.280 nan 0.000 0.524 185 F N 0.481 120.270 119.950 -0.269 0.000 2.051 185 F HA -0.156 4.371 4.527 0.000 0.000 0.296 185 F C 2.322 177.780 175.800 -0.569 0.000 1.122 185 F CA 1.705 59.443 58.000 -0.437 0.000 1.201 185 F CB -1.284 37.552 39.000 -0.274 0.000 0.978 185 F HN 0.035 nan 8.300 nan 0.000 0.472 186 A N 0.745 123.013 122.820 -0.920 0.000 1.873 186 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 186 A C 2.494 179.702 177.584 -0.626 0.000 1.193 186 A CA 3.275 54.709 52.037 -1.005 0.000 0.629 186 A CB -1.605 16.797 19.000 -0.996 0.000 0.826 186 A HN 0.534 nan 8.150 nan 0.000 0.447 187 R N -1.096 119.131 120.500 -0.455 0.000 2.081 187 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 187 R C 2.285 178.389 176.300 -0.328 0.000 1.131 187 R CA 2.469 58.377 56.100 -0.320 0.000 0.960 187 R CB -2.224 27.941 30.300 -0.226 0.000 0.856 187 R HN 0.590 nan 8.270 nan 0.000 0.436 188 T N -0.406 113.868 114.554 -0.467 0.000 2.867 188 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 188 T C 2.112 176.697 174.700 -0.191 0.000 1.057 188 T CA 1.245 63.134 62.100 -0.352 0.000 1.136 188 T CB -0.795 67.696 68.868 -0.629 0.000 0.874 188 T HN 0.681 nan 8.240 nan 0.000 0.466 189 C N 1.751 120.847 119.300 -0.340 0.000 2.446 189 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 189 C C 2.619 177.540 174.990 -0.114 0.000 1.275 189 C CA 0.777 59.645 59.018 -0.251 0.000 1.727 189 C CB -1.049 26.369 27.740 -0.536 0.000 2.010 189 C HN 0.584 nan 8.230 nan 0.000 0.486 190 E N 0.226 120.311 120.200 -0.191 0.000 2.077 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 190 E C 2.215 178.732 176.600 -0.139 0.000 0.989 190 E CA 1.221 57.541 56.400 -0.132 0.000 0.800 190 E CB -0.104 29.507 29.700 -0.148 0.000 0.746 190 E HN 0.643 nan 8.360 nan 0.000 0.452 191 K N -0.151 120.162 120.400 -0.145 0.000 2.148 191 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 191 K C 1.751 178.026 176.600 -0.541 0.000 1.050 191 K CA 1.025 57.217 56.287 -0.159 0.000 0.942 191 K CB -0.145 32.390 32.500 0.059 0.000 0.724 191 K HN 0.225 nan 8.250 nan 0.000 0.446 192 W N 1.190 121.967 121.300 -0.872 0.000 2.379 192 W HA -0.194 4.466 4.660 0.000 0.000 0.307 192 W C 1.581 177.663 176.519 -0.728 0.000 1.200 192 W CA 1.001 57.531 57.345 -1.359 0.000 1.297 192 W CB -0.258 28.751 29.460 -0.751 0.000 1.140 192 W HN -0.282 nan 8.180 nan 0.000 0.507 193 V N 1.258 120.984 119.914 -0.313 0.000 2.343 193 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 193 V C 2.042 177.871 176.094 -0.441 0.000 1.051 193 V CA 2.366 64.452 62.300 -0.357 0.000 1.036 193 V CB -0.964 30.870 31.823 0.018 0.000 0.654 193 V HN 0.119 nan 8.190 nan 0.000 0.451 194 D N 0.692 120.883 120.400 -0.349 0.000 2.144 194 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 194 D C 2.205 178.282 176.300 -0.370 0.000 0.984 194 D CA 1.647 55.482 54.000 -0.275 0.000 0.834 194 D CB -0.424 40.262 40.800 -0.191 0.000 0.955 194 D HN 0.502 nan 8.370 nan 0.000 0.465 195 G N 0.727 109.193 108.800 -0.557 0.000 2.402 195 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 195 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 195 G C 1.632 176.184 174.900 -0.580 0.000 1.162 195 G CA 0.205 44.984 45.100 -0.535 0.000 0.777 195 G HN 0.151 nan 8.290 nan 0.000 0.539 196 I N 0.809 120.954 120.570 -0.709 0.000 2.315 196 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 196 I C 2.768 178.592 176.117 -0.489 0.000 1.117 196 I CA 0.641 61.598 61.300 -0.572 0.000 1.404 196 I CB -0.448 36.841 38.000 -1.185 0.000 1.071 196 I HN 0.068 nan 8.210 nan 0.000 0.419 197 R N 0.031 120.242 120.500 -0.482 0.000 2.117 197 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 197 R C 2.155 178.324 176.300 -0.219 0.000 1.143 197 R CA 1.149 57.104 56.100 -0.241 0.000 0.968 197 R CB -0.396 29.836 30.300 -0.113 0.000 0.863 197 R HN 0.434 nan 8.270 nan 0.000 0.444 198 Q N -0.210 119.447 119.800 -0.237 0.000 2.181 198 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 198 Q C 1.940 177.861 176.000 -0.131 0.000 0.980 198 Q CA 1.487 57.208 55.803 -0.136 0.000 0.862 198 Q CB -0.184 28.384 28.738 -0.284 0.000 0.905 198 Q HN 0.444 nan 8.270 nan 0.000 0.429 199 F N 0.738 120.670 119.950 -0.031 0.000 2.325 199 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 199 F C 2.355 178.145 175.800 -0.016 0.000 1.090 199 F CA 0.633 58.631 58.000 -0.003 0.000 1.392 199 F CB -0.007 38.987 39.000 -0.011 0.000 1.053 199 F HN 0.005 nan 8.300 nan 0.000 0.521 200 K N -0.037 120.399 120.400 0.060 0.000 2.209 200 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 200 K C 1.671 178.227 176.600 -0.074 0.000 1.048 200 K CA 1.426 57.697 56.287 -0.026 0.000 0.940 200 K CB -0.474 31.954 32.500 -0.120 0.000 0.729 200 K HN 0.264 nan 8.250 nan 0.000 0.451 201 H N -0.269 118.846 119.070 0.075 0.000 2.535 201 H HA 0.102 4.658 4.556 -0.000 0.000 0.273 201 H C 0.303 175.662 175.328 0.051 0.000 0.983 201 H CA 0.360 56.436 56.048 0.047 0.000 1.238 201 H CB -0.070 29.701 29.762 0.015 0.000 1.412 201 H HN 0.119 nan 8.280 nan 0.000 0.562 202 L N 1.545 122.873 121.223 0.175 0.000 2.456 202 L HA 0.239 4.579 4.340 -0.000 0.000 0.257 202 L C -1.895 175.031 176.870 0.093 0.000 1.162 202 L CA -2.022 52.898 54.840 0.132 0.000 0.808 202 L CB 0.007 42.164 42.059 0.162 0.000 1.136 202 L HN -0.156 nan 8.230 nan 0.000 0.466 203 P HA -0.006 nan 4.420 nan 0.000 0.265 203 P C -0.497 176.817 177.300 0.023 0.000 1.193 203 P CA 0.262 63.380 63.100 0.030 0.000 0.765 203 P CB 0.252 31.957 31.700 0.007 0.000 0.823 204 D N 1.736 122.138 120.400 0.004 0.000 3.070 204 D HA -0.209 4.431 4.640 -0.000 0.000 0.220 204 D C 0.953 177.272 176.300 0.032 0.000 1.176 204 D CA 1.563 55.542 54.000 -0.034 0.000 0.924 204 D CB -1.801 38.941 40.800 -0.096 0.000 1.124 204 D HN 0.826 nan 8.370 nan 0.000 0.411 205 G N 0.911 109.768 108.800 0.094 0.000 2.321 205 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.287 205 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.287 205 G C 0.149 175.157 174.900 0.180 0.000 1.018 205 G CA 0.678 45.876 45.100 0.163 0.000 0.855 205 G HN 0.619 nan 8.290 nan 0.000 0.507 206 N N -0.539 118.236 118.700 0.125 0.000 2.412 206 N HA 0.354 5.094 4.740 -0.000 0.000 0.254 206 N C 1.491 177.003 175.510 0.003 0.000 1.232 206 N CA 0.475 53.580 53.050 0.092 0.000 0.880 206 N CB 0.232 38.766 38.487 0.077 0.000 1.076 206 N HN 0.247 nan 8.380 nan 0.000 0.458 207 I N 0.707 121.204 120.570 -0.121 0.000 3.570 207 I HA 0.062 4.232 4.170 -0.000 0.000 0.270 207 I C 0.683 176.701 176.117 -0.164 0.000 1.162 207 I CA 0.163 61.201 61.300 -0.436 0.000 1.413 207 I CB 0.365 37.950 38.000 -0.691 0.000 1.437 207 I HN 0.732 nan 8.210 nan 0.000 0.457 208 C N -1.141 118.110 119.300 -0.083 0.000 3.680 208 C HA 0.416 4.876 4.460 -0.000 0.000 0.301 208 C C 1.736 176.705 174.990 -0.035 0.000 2.566 208 C CA -0.792 58.163 59.018 -0.105 0.000 1.614 208 C CB -1.174 26.443 27.740 -0.205 0.000 3.388 208 C HN 0.279 nan 8.230 nan 0.000 0.384 209 R N 1.490 122.073 120.500 0.139 0.000 2.091 209 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 209 R C 2.346 178.698 176.300 0.087 0.000 1.136 209 R CA 2.279 58.499 56.100 0.201 0.000 0.959 209 R CB -0.401 29.993 30.300 0.156 0.000 0.856 209 R HN 0.881 nan 8.270 nan 0.000 0.437 210 H N 0.108 119.178 119.070 -0.000 0.000 2.521 210 H HA -0.009 4.547 4.556 -0.000 0.000 0.286 210 H C 1.626 176.943 175.328 -0.020 0.000 1.034 210 H CA 0.910 56.945 56.048 -0.022 0.000 1.278 210 H CB -0.166 29.586 29.762 -0.016 0.000 1.386 210 H HN 0.246 nan 8.280 nan 0.000 0.567 211 L N 0.388 121.309 121.223 -0.504 0.000 2.477 211 L HA 0.067 4.407 4.340 -0.000 0.000 0.220 211 L C 2.595 179.376 176.870 -0.148 0.000 1.106 211 L CA -0.011 54.622 54.840 -0.344 0.000 0.851 211 L CB -0.083 41.724 42.059 -0.420 0.000 0.994 211 L HN 0.106 nan 8.230 nan 0.000 0.462 212 L N 0.622 121.786 121.223 -0.098 0.000 2.013 212 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 212 L C -0.295 176.562 176.870 -0.021 0.000 1.073 212 L CA 1.668 56.489 54.840 -0.031 0.000 0.753 212 L CB -1.896 40.167 42.059 0.007 0.000 0.890 212 L HN 0.238 nan 8.230 nan 0.000 0.432 213 P HA -0.106 nan 4.420 nan 0.000 0.228 213 P C 1.055 178.347 177.300 -0.013 0.000 1.151 213 P CA 1.144 64.237 63.100 -0.010 0.000 0.770 213 P CB -0.011 31.681 31.700 -0.013 0.000 0.786 214 R N -1.243 119.240 120.500 -0.028 0.000 2.334 214 R HA 0.154 4.494 4.340 -0.000 0.000 0.216 214 R C -0.019 176.270 176.300 -0.019 0.000 0.905 214 R CA -0.080 56.004 56.100 -0.027 0.000 1.064 214 R CB 0.195 30.468 30.300 -0.044 0.000 1.046 214 R HN 0.067 nan 8.270 nan 0.000 0.508 215 V N 2.130 122.038 119.914 -0.010 0.000 2.470 215 V HA -0.007 4.113 4.120 -0.000 0.000 0.276 215 V C 0.975 177.078 176.094 0.015 0.000 1.040 215 V CA 0.552 62.857 62.300 0.008 0.000 1.008 215 V CB 1.343 33.179 31.823 0.022 0.000 0.990 215 V HN 0.301 nan 8.190 nan 0.000 0.477 216 Q N 2.492 122.303 119.800 0.019 0.000 2.281 216 Q HA 0.143 4.483 4.340 -0.000 0.000 0.215 216 Q C 0.644 176.653 176.000 0.015 0.000 0.867 216 Q CA -0.115 55.698 55.803 0.016 0.000 0.940 216 Q CB 0.899 29.646 28.738 0.015 0.000 1.111 216 Q HN 0.953 nan 8.270 nan 0.000 0.513 217 C N -0.248 119.065 119.300 0.022 0.000 2.335 217 C HA 0.691 5.151 4.460 -0.000 0.000 0.363 217 C C -2.467 172.544 174.990 0.035 0.000 1.198 217 C CA -2.438 56.582 59.018 0.003 0.000 2.279 217 C CB 0.735 28.475 27.740 0.001 0.000 2.334 217 C HN 0.019 nan 8.230 nan 0.000 0.559 218 P HA 0.404 nan 4.420 nan 0.000 0.267 218 P C -0.479 177.014 177.300 0.321 0.000 1.205 218 P CA 0.827 64.002 63.100 0.126 0.000 0.765 218 P CB 0.457 32.136 31.700 -0.036 0.000 0.828 219 A N 3.466 126.487 122.820 0.335 0.000 2.386 219 A HA 0.702 5.022 4.320 -0.000 0.000 0.311 219 A C -1.523 176.015 177.584 -0.077 0.000 1.068 219 A CA -0.620 51.543 52.037 0.210 0.000 0.743 219 A CB 1.071 20.144 19.000 0.122 0.000 1.258 219 A HN 0.516 nan 8.150 nan 0.000 0.429 220 L N 2.834 123.790 121.223 -0.444 0.000 2.343 220 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 220 L C -1.281 175.456 176.870 -0.222 0.000 0.996 220 L CA -0.210 54.230 54.840 -0.666 0.000 0.831 220 L CB 0.875 42.078 42.059 -1.427 0.000 1.232 220 L HN 0.565 nan 8.230 nan 0.000 0.413 221 I N 5.974 126.483 120.570 -0.101 0.000 2.312 221 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 221 I C -0.520 175.650 176.117 0.088 0.000 1.008 221 I CA -0.681 60.650 61.300 0.051 0.000 1.226 221 I CB 1.546 39.582 38.000 0.061 0.000 1.371 221 I HN 0.280 nan 8.210 nan 0.000 0.468 222 V N 5.568 125.611 119.914 0.214 0.000 2.483 222 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 222 V C -0.727 175.561 176.094 0.324 0.000 1.035 222 V CA -0.658 61.784 62.300 0.236 0.000 0.896 222 V CB 1.631 33.587 31.823 0.221 0.000 0.986 222 V HN 0.655 nan 8.190 nan 0.000 0.447 223 H N 1.835 120.980 119.070 0.126 0.000 2.856 223 H HA 0.640 5.196 4.556 0.000 0.000 0.355 223 H C 0.035 175.407 175.328 0.073 0.000 1.079 223 H CA -0.052 56.071 56.048 0.125 0.000 1.240 223 H CB 1.875 31.690 29.762 0.090 0.000 1.701 223 H HN 0.842 nan 8.280 nan 0.000 0.527 224 G N 3.030 111.558 108.800 -0.453 0.000 2.338 224 G HA2 0.129 4.089 3.960 -0.000 0.000 0.295 224 G HA3 0.129 4.089 3.960 -0.000 0.000 0.295 224 G C 0.267 174.966 174.900 -0.336 0.000 1.132 224 G CA -0.488 44.448 45.100 -0.273 0.000 0.922 224 G HN 0.878 nan 8.290 nan 0.000 0.427 225 E N 1.553 121.693 120.200 -0.099 0.000 2.333 225 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 225 E C 1.421 178.037 176.600 0.027 0.000 1.007 225 E CA 0.778 57.194 56.400 0.026 0.000 0.845 225 E CB 0.197 29.913 29.700 0.027 0.000 0.766 225 E HN 0.507 nan 8.360 nan 0.000 0.507 226 K N 1.002 121.399 120.400 -0.005 0.000 2.437 226 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 226 K C -0.107 176.511 176.600 0.030 0.000 1.026 226 K CA -0.212 56.090 56.287 0.025 0.000 1.153 226 K CB 0.425 32.945 32.500 0.034 0.000 0.863 226 K HN -0.029 nan 8.250 nan 0.000 0.502 227 D N 2.719 123.120 120.400 0.000 0.000 2.451 227 D HA -0.029 4.611 4.640 -0.000 0.000 0.254 227 D C -1.350 174.987 176.300 0.061 0.000 1.204 227 D CA -1.198 52.827 54.000 0.042 0.000 0.896 227 D CB 1.242 42.034 40.800 -0.013 0.000 1.136 227 D HN 0.089 nan 8.370 nan 0.000 0.499 228 P HA 0.020 nan 4.420 nan 0.000 0.240 228 P C 1.389 178.668 177.300 -0.034 0.000 1.190 228 P CA 0.272 63.374 63.100 0.003 0.000 0.781 228 P CB 0.582 32.274 31.700 -0.013 0.000 0.931 229 L N -1.096 120.080 121.223 -0.079 0.000 2.316 229 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 229 L C 0.768 177.594 176.870 -0.074 0.000 1.070 229 L CA 0.446 55.194 54.840 -0.153 0.000 0.820 229 L CB 0.008 41.814 42.059 -0.422 0.000 0.992 229 L HN -0.312 nan 8.230 nan 0.000 0.466 230 V N 1.185 121.107 119.914 0.013 0.000 2.326 230 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 230 V C -2.288 173.868 176.094 0.103 0.000 1.015 230 V CA -1.644 60.697 62.300 0.067 0.000 0.823 230 V CB 1.064 32.987 31.823 0.167 0.000 1.009 230 V HN -0.046 nan 8.190 nan 0.000 0.436 231 P HA 0.104 nan 4.420 nan 0.000 0.267 231 P C 0.838 177.968 177.300 -0.284 0.000 1.200 231 P CA -0.270 62.740 63.100 -0.151 0.000 0.772 231 P CB 0.512 32.028 31.700 -0.306 0.000 0.855 232 R N 2.585 122.997 120.500 -0.147 0.000 2.193 232 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 232 R C 1.726 177.883 176.300 -0.238 0.000 1.110 232 R CA 1.620 57.498 56.100 -0.371 0.000 0.988 232 R CB -1.343 28.887 30.300 -0.116 0.000 0.871 232 R HN 0.445 nan 8.270 nan 0.000 0.458 233 F N 0.049 119.943 119.950 -0.093 0.000 2.307 233 F HA -0.083 4.444 4.527 0.000 0.000 0.301 233 F C 1.777 177.555 175.800 -0.038 0.000 1.076 233 F CA 0.828 58.788 58.000 -0.067 0.000 1.383 233 F CB -0.678 38.263 39.000 -0.098 0.000 1.055 233 F HN -0.037 nan 8.300 nan 0.000 0.526 234 H N 0.685 119.501 119.070 -0.424 0.000 2.395 234 H HA 0.153 4.709 4.556 -0.000 0.000 0.299 234 H C 2.379 177.723 175.328 0.027 0.000 1.070 234 H CA 1.282 57.208 56.048 -0.204 0.000 1.356 234 H CB -0.465 29.029 29.762 -0.446 0.000 1.401 234 H HN 0.448 nan 8.280 nan 0.000 0.524 235 A N 0.856 123.680 122.820 0.007 0.000 1.929 235 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 235 A C 2.055 179.718 177.584 0.133 0.000 1.176 235 A CA 1.409 53.468 52.037 0.037 0.000 0.628 235 A CB -0.096 18.813 19.000 -0.152 0.000 0.816 235 A HN 0.270 nan 8.150 nan 0.000 0.444 236 D N -0.982 119.496 120.400 0.131 0.000 2.144 236 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 236 D C 1.607 178.051 176.300 0.241 0.000 0.984 236 D CA 1.190 55.306 54.000 0.194 0.000 0.834 236 D CB -0.342 40.562 40.800 0.174 0.000 0.955 236 D HN 0.479 nan 8.370 nan 0.000 0.465 237 F N 1.477 121.544 119.950 0.195 0.000 2.113 237 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 237 F C 2.241 178.189 175.800 0.247 0.000 1.103 237 F CA 0.979 59.132 58.000 0.255 0.000 1.248 237 F CB -0.208 39.053 39.000 0.435 0.000 0.999 237 F HN -0.166 nan 8.300 nan 0.000 0.475 238 I N -0.505 120.264 120.570 0.332 0.000 2.226 238 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 238 I C 2.618 178.797 176.117 0.104 0.000 1.100 238 I CA 1.755 63.173 61.300 0.198 0.000 1.374 238 I CB -0.862 37.274 38.000 0.227 0.000 1.057 238 I HN 0.298 nan 8.210 nan 0.000 0.413 239 H N 1.699 120.777 119.070 0.014 0.000 2.353 239 H HA -0.232 4.324 4.556 0.000 0.000 0.300 239 H C 2.358 177.622 175.328 -0.106 0.000 1.090 239 H CA 1.817 57.850 56.048 -0.024 0.000 1.327 239 H CB 0.166 29.925 29.762 -0.005 0.000 1.383 239 H HN 0.202 nan 8.280 nan 0.000 0.508 240 K N -0.314 119.902 120.400 -0.307 0.000 2.063 240 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 240 K C 1.544 177.767 176.600 -0.629 0.000 1.048 240 K CA 1.647 57.597 56.287 -0.562 0.000 0.928 240 K CB -0.040 32.078 32.500 -0.636 0.000 0.713 240 K HN 0.507 nan 8.250 nan 0.000 0.442 241 H N -0.848 118.021 119.070 -0.334 0.000 2.575 241 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 241 H C -0.239 174.996 175.328 -0.154 0.000 0.966 241 H CA 0.127 56.006 56.048 -0.283 0.000 1.165 241 H CB 0.612 30.115 29.762 -0.432 0.000 1.433 241 H HN -0.079 nan 8.280 nan 0.000 0.544 242 V N 3.480 123.381 119.914 -0.023 0.000 2.320 242 V HA 0.056 4.176 4.120 -0.000 0.000 0.265 242 V C 0.363 176.459 176.094 0.003 0.000 1.048 242 V CA -0.708 61.602 62.300 0.016 0.000 0.865 242 V CB 0.670 32.525 31.823 0.053 0.000 1.043 242 V HN 0.145 nan 8.190 nan 0.000 0.474 243 K N 3.513 123.911 120.400 -0.003 0.000 2.524 243 K HA 0.256 4.576 4.320 -0.000 0.000 0.279 243 K C 1.374 177.988 176.600 0.023 0.000 0.993 243 K CA 0.836 57.119 56.287 -0.007 0.000 1.030 243 K CB 0.220 32.718 32.500 -0.004 0.000 0.891 243 K HN 1.012 nan 8.250 nan 0.000 0.488 244 G N 1.597 110.411 108.800 0.024 0.000 2.189 244 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 244 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 244 G C 0.240 175.205 174.900 0.109 0.000 0.975 244 G CA 0.642 45.777 45.100 0.058 0.000 0.644 244 G HN 0.755 nan 8.290 nan 0.000 0.537 245 S N -0.697 115.079 115.700 0.127 0.000 2.593 245 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 245 S C 0.308 175.036 174.600 0.215 0.000 1.334 245 S CA -0.107 58.197 58.200 0.173 0.000 1.015 245 S CB 1.536 64.850 63.200 0.191 0.000 0.912 245 S HN 0.597 nan 8.310 nan 0.000 0.541 246 R N 0.099 120.635 120.500 0.061 0.000 2.670 246 R HA 0.650 4.990 4.340 -0.000 0.000 0.289 246 R C -1.433 174.709 176.300 -0.264 0.000 0.965 246 R CA -0.881 55.177 56.100 -0.070 0.000 0.899 246 R CB 1.543 31.817 30.300 -0.043 0.000 1.173 246 R HN 0.593 nan 8.270 nan 0.000 0.456 247 L N 2.092 123.041 121.223 -0.457 0.000 2.325 247 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 247 L C -1.345 175.444 176.870 -0.135 0.000 1.004 247 L CA -0.473 54.139 54.840 -0.379 0.000 0.823 247 L CB 1.144 42.797 42.059 -0.675 0.000 1.236 247 L HN 0.599 nan 8.230 nan 0.000 0.415 248 H N 4.910 123.898 119.070 -0.137 0.000 2.551 248 H HA 0.590 5.146 4.556 -0.000 0.000 0.321 248 H C -1.410 173.902 175.328 -0.027 0.000 1.028 248 H CA -0.409 55.586 56.048 -0.089 0.000 1.215 248 H CB 0.953 30.650 29.762 -0.108 0.000 1.414 248 H HN 0.652 nan 8.280 nan 0.000 0.480 249 L N 6.069 127.045 121.223 -0.413 0.000 2.295 249 L HA 0.399 4.739 4.340 -0.000 0.000 0.285 249 L C -0.238 176.392 176.870 -0.400 0.000 1.035 249 L CA -0.512 54.176 54.840 -0.254 0.000 0.806 249 L CB 1.377 43.365 42.059 -0.118 0.000 1.214 249 L HN 0.615 nan 8.230 nan 0.000 0.426 250 M N 4.598 124.056 119.600 -0.237 0.000 2.044 250 M HA 0.264 4.744 4.480 -0.000 0.000 0.333 250 M C -1.740 174.445 176.300 -0.193 0.000 1.004 250 M CA -1.610 53.544 55.300 -0.244 0.000 0.954 250 M CB 1.885 34.354 32.600 -0.218 0.000 1.468 250 M HN 0.235 nan 8.290 nan 0.000 0.414 251 P HA -0.207 nan 4.420 nan 0.000 0.216 251 P C 0.678 177.916 177.300 -0.103 0.000 1.154 251 P CA 1.433 64.465 63.100 -0.114 0.000 0.865 251 P CB 0.264 31.904 31.700 -0.100 0.000 0.789 252 E N -1.226 118.869 120.200 -0.175 0.000 2.472 252 E HA 0.158 4.508 4.350 -0.000 0.000 0.196 252 E C 1.240 177.826 176.600 -0.023 0.000 1.033 252 E CA 0.128 56.472 56.400 -0.093 0.000 0.886 252 E CB -0.442 29.212 29.700 -0.076 0.000 0.944 252 E HN 0.124 nan 8.360 nan 0.000 0.492 253 G N 1.333 110.045 108.800 -0.147 0.000 2.441 253 G HA2 0.175 4.135 3.960 -0.000 0.000 0.243 253 G HA3 0.175 4.135 3.960 -0.000 0.000 0.243 253 G C 0.244 175.181 174.900 0.062 0.000 1.281 253 G CA -0.167 44.945 45.100 0.021 0.000 0.854 253 G HN -0.052 nan 8.290 nan 0.000 0.560 254 K N -0.216 120.266 120.400 0.137 0.000 2.247 254 K HA 0.259 4.579 4.320 -0.000 0.000 0.264 254 K C 1.127 177.823 176.600 0.160 0.000 1.034 254 K CA -0.832 55.522 56.287 0.111 0.000 1.129 254 K CB 0.534 33.105 32.500 0.118 0.000 1.646 254 K HN 0.498 nan 8.250 nan 0.000 0.738 255 H N 1.290 120.432 119.070 0.120 0.000 2.428 255 H HA -0.023 4.533 4.556 -0.000 0.000 0.296 255 H C 0.748 176.342 175.328 0.444 0.000 1.062 255 H CA 1.690 57.891 56.048 0.255 0.000 1.350 255 H CB 0.036 29.919 29.762 0.203 0.000 1.403 255 H HN 0.409 nan 8.280 nan 0.000 0.533 256 N N 1.481 120.343 118.700 0.271 0.000 2.455 256 N HA -0.006 4.734 4.740 -0.000 0.000 0.258 256 N C 1.146 176.555 175.510 -0.168 0.000 1.158 256 N CA 0.222 53.278 53.050 0.010 0.000 0.893 256 N CB -0.628 37.854 38.487 -0.010 0.000 1.173 256 N HN 0.430 nan 8.380 nan 0.000 0.503 257 L N -0.977 120.235 121.223 -0.019 0.000 2.187 257 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 257 L C 2.169 178.915 176.870 -0.206 0.000 1.100 257 L CA 1.612 56.457 54.840 0.008 0.000 0.765 257 L CB -1.420 40.673 42.059 0.057 0.000 0.904 257 L HN 0.299 nan 8.230 nan 0.000 0.437 258 H N -0.568 118.088 119.070 -0.690 0.000 2.555 258 H HA 0.110 4.666 4.556 0.000 0.000 0.269 258 H C 1.625 176.673 175.328 -0.467 0.000 0.988 258 H CA 1.126 56.612 56.048 -0.937 0.000 1.178 258 H CB -0.201 28.596 29.762 -1.609 0.000 1.373 258 H HN 0.499 nan 8.280 nan 0.000 0.588 259 L N -0.306 120.376 121.223 -0.901 0.000 2.433 259 L HA 0.148 4.488 4.340 -0.000 0.000 0.200 259 L C 2.740 179.367 176.870 -0.406 0.000 1.059 259 L CA 0.338 54.786 54.840 -0.652 0.000 0.835 259 L CB -0.071 41.551 42.059 -0.729 0.000 1.076 259 L HN 0.111 nan 8.230 nan 0.000 0.481 260 R N 0.888 121.140 120.500 -0.413 0.000 2.115 260 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 260 R C 0.358 176.215 176.300 -0.738 0.000 1.100 260 R CA 1.545 57.321 56.100 -0.540 0.000 0.980 260 R CB -0.124 29.826 30.300 -0.584 0.000 0.875 260 R HN 0.213 nan 8.270 nan 0.000 0.445 261 F N -0.396 119.475 119.950 -0.133 0.000 2.679 261 F HA 0.468 4.995 4.527 -0.000 0.000 0.354 261 F C 1.097 176.871 175.800 -0.043 0.000 1.423 261 F CA -0.182 57.776 58.000 -0.070 0.000 1.141 261 F CB 0.686 39.661 39.000 -0.042 0.000 1.168 261 F HN 0.051 nan 8.300 nan 0.000 0.530 262 A N -0.021 122.808 122.820 0.015 0.000 1.883 262 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 262 A C 2.103 179.751 177.584 0.108 0.000 1.186 262 A CA 2.239 54.304 52.037 0.046 0.000 0.624 262 A CB -0.327 18.657 19.000 -0.027 0.000 0.822 262 A HN 0.375 nan 8.150 nan 0.000 0.444 263 D N -0.819 119.625 120.400 0.074 0.000 2.117 263 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 263 D C 1.901 178.237 176.300 0.059 0.000 0.987 263 D CA 1.472 55.507 54.000 0.059 0.000 0.829 263 D CB -0.378 40.449 40.800 0.044 0.000 0.961 263 D HN 0.734 nan 8.370 nan 0.000 0.460 264 E N -0.285 119.973 120.200 0.097 0.000 2.051 264 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 264 E C 2.052 178.664 176.600 0.021 0.000 0.991 264 E CA 0.523 56.961 56.400 0.062 0.000 0.799 264 E CB -0.142 29.615 29.700 0.095 0.000 0.748 264 E HN 0.176 nan 8.360 nan 0.000 0.449 265 F N 2.052 121.961 119.950 -0.069 0.000 2.102 265 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 265 F C 1.937 177.639 175.800 -0.164 0.000 1.105 265 F CA 1.627 59.529 58.000 -0.163 0.000 1.239 265 F CB -0.296 38.570 39.000 -0.224 0.000 0.991 265 F HN 0.023 nan 8.300 nan 0.000 0.474 266 N N 0.875 119.540 118.700 -0.057 0.000 2.104 266 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 266 N C 1.814 177.203 175.510 -0.200 0.000 1.024 266 N CA 1.527 54.494 53.050 -0.139 0.000 0.853 266 N CB -0.545 37.953 38.487 0.020 0.000 1.008 266 N HN 0.252 nan 8.380 nan 0.000 0.424 267 K N 1.321 121.640 120.400 -0.135 0.000 2.026 267 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 267 K C 1.933 178.427 176.600 -0.177 0.000 1.048 267 K CA 0.716 56.937 56.287 -0.110 0.000 0.929 267 K CB -0.769 31.690 32.500 -0.068 0.000 0.713 267 K HN 0.081 nan 8.250 nan 0.000 0.439 268 L N 0.459 121.516 121.223 -0.276 0.000 2.012 268 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 268 L C 2.196 178.856 176.870 -0.350 0.000 1.073 268 L CA 2.308 56.939 54.840 -0.349 0.000 0.748 268 L CB -0.997 40.780 42.059 -0.471 0.000 0.891 268 L HN 0.277 nan 8.230 nan 0.000 0.431 269 A N -0.996 121.496 122.820 -0.547 0.000 1.873 269 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 269 A C 2.170 179.636 177.584 -0.197 0.000 1.186 269 A CA 1.754 53.518 52.037 -0.456 0.000 0.616 269 A CB -0.679 17.877 19.000 -0.739 0.000 0.823 269 A HN 0.597 nan 8.150 nan 0.000 0.442 270 E N -0.093 120.005 120.200 -0.171 0.000 2.085 270 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 270 E C 1.460 178.110 176.600 0.084 0.000 0.994 270 E CA 1.238 57.648 56.400 0.016 0.000 0.801 270 E CB -0.237 29.511 29.700 0.079 0.000 0.743 270 E HN 0.562 nan 8.360 nan 0.000 0.453 271 D N 0.258 120.668 120.400 0.017 0.000 2.117 271 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 271 D C 1.730 178.071 176.300 0.068 0.000 0.987 271 D CA 0.778 54.797 54.000 0.031 0.000 0.829 271 D CB -0.332 40.464 40.800 -0.007 0.000 0.961 271 D HN 0.094 nan 8.370 nan 0.000 0.460 272 F N 1.469 121.375 119.950 -0.074 0.000 2.146 272 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 272 F C 2.188 178.002 175.800 0.025 0.000 1.096 272 F CA 0.950 58.920 58.000 -0.050 0.000 1.275 272 F CB -0.293 38.647 39.000 -0.100 0.000 1.008 272 F HN -0.140 nan 8.300 nan 0.000 0.480 273 L N -0.340 120.909 121.223 0.044 0.000 2.201 273 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 273 L C 1.339 178.352 176.870 0.239 0.000 1.105 273 L CA 0.621 55.528 54.840 0.112 0.000 0.775 273 L CB -0.696 41.417 42.059 0.089 0.000 0.913 273 L HN 0.200 nan 8.230 nan 0.000 0.440 274 Q N 0.000 119.895 119.800 0.159 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 274 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 274 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481